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 1x8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR DATA SEQUENCE PLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 E N 2.543 122.730 120.200 -0.022 0.000 2.392 2 E HA 0.720 5.070 4.350 -0.001 0.000 0.259 2 E C -0.906 175.673 176.600 -0.035 0.000 1.108 2 E CA 0.229 56.614 56.400 -0.025 0.000 0.916 2 E CB 0.840 30.529 29.700 -0.019 0.000 0.989 2 E HN 0.800 nan 8.360 nan 0.000 0.432 3 S N 3.177 118.850 115.700 -0.045 0.000 2.588 3 S HA 0.541 5.010 4.470 -0.001 0.000 0.269 3 S C -1.251 173.292 174.600 -0.094 0.000 1.157 3 S CA -1.094 57.069 58.200 -0.061 0.000 0.824 3 S CB 1.128 64.307 63.200 -0.036 0.000 1.126 3 S HN 0.570 nan 8.310 nan 0.000 0.464 4 L N 1.036 122.176 121.223 -0.139 0.000 2.436 4 L HA 0.750 5.090 4.340 -0.001 0.000 0.268 4 L C -1.342 175.449 176.870 -0.132 0.000 0.974 4 L CA -0.185 54.538 54.840 -0.196 0.000 0.826 4 L CB 2.232 44.033 42.059 -0.430 0.000 1.291 4 L HN 0.901 nan 8.230 nan 0.000 0.406 5 T N 5.711 120.223 114.554 -0.070 0.000 2.771 5 T HA 0.498 4.848 4.350 -0.001 0.000 0.281 5 T C -0.284 174.417 174.700 0.001 0.000 0.982 5 T CA -0.281 61.826 62.100 0.011 0.000 0.978 5 T CB 0.983 69.886 68.868 0.059 0.000 0.930 5 T HN 0.386 nan 8.240 nan 0.000 0.447 6 L N 3.939 125.185 121.223 0.039 0.000 2.264 6 L HA 0.385 4.724 4.340 -0.001 0.000 0.289 6 L C 0.755 177.676 176.870 0.084 0.000 1.044 6 L CA -0.759 54.116 54.840 0.058 0.000 0.807 6 L CB 1.082 43.201 42.059 0.100 0.000 1.192 6 L HN 0.510 nan 8.230 nan 0.000 0.425 7 Q N 3.733 123.571 119.800 0.064 0.000 2.312 7 Q HA 0.285 4.625 4.340 -0.001 0.000 0.236 7 Q C -2.196 173.848 176.000 0.074 0.000 0.965 7 Q CA -1.887 53.956 55.803 0.066 0.000 0.894 7 Q CB 0.429 29.192 28.738 0.042 0.000 1.225 7 Q HN 0.343 nan 8.270 nan 0.000 0.478 8 P HA -0.053 nan 4.420 nan 0.000 0.264 8 P C -0.941 176.392 177.300 0.055 0.000 1.183 8 P CA 0.801 63.946 63.100 0.076 0.000 0.763 8 P CB 0.323 32.066 31.700 0.071 0.000 0.807 9 I N 2.349 122.950 120.570 0.051 0.000 2.328 9 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 9 I C 1.283 177.410 176.117 0.017 0.000 1.012 9 I CA -0.358 60.961 61.300 0.031 0.000 1.195 9 I CB 1.557 39.575 38.000 0.029 0.000 1.350 9 I HN 0.369 nan 8.210 nan 0.000 0.464 10 A N 6.526 129.354 122.820 0.013 0.000 1.969 10 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 10 A C 1.164 178.745 177.584 -0.005 0.000 1.169 10 A CA 1.181 53.223 52.037 0.008 0.000 0.635 10 A CB 0.085 19.090 19.000 0.009 0.000 0.810 10 A HN 0.753 nan 8.150 nan 0.000 0.445 11 R N -1.710 118.785 120.500 -0.009 0.000 2.664 11 R HA 0.448 4.787 4.340 -0.001 0.000 0.266 11 R C -1.973 174.318 176.300 -0.015 0.000 1.046 11 R CA -0.164 55.926 56.100 -0.017 0.000 0.885 11 R CB 1.705 31.997 30.300 -0.014 0.000 1.254 11 R HN 0.315 nan 8.270 nan 0.000 0.465 12 V N -0.267 119.637 119.914 -0.018 0.000 2.680 12 V HA 0.776 4.896 4.120 -0.001 0.000 0.309 12 V C -0.927 175.157 176.094 -0.016 0.000 1.052 12 V CA -0.466 61.828 62.300 -0.010 0.000 0.908 12 V CB 1.881 33.709 31.823 0.008 0.000 1.001 12 V HN 0.840 nan 8.190 nan 0.000 0.431 13 D N 1.259 121.645 120.400 -0.023 0.000 2.745 13 D HA 0.591 5.230 4.640 -0.001 0.000 0.221 13 D C -0.332 175.940 176.300 -0.047 0.000 1.237 13 D CA 0.740 54.721 54.000 -0.032 0.000 0.781 13 D CB 2.173 42.954 40.800 -0.030 0.000 1.575 13 D HN 1.453 nan 8.370 nan 0.000 0.482 14 G N 0.978 109.744 108.800 -0.057 0.000 2.340 14 G HA2 0.236 4.195 3.960 -0.001 0.000 0.282 14 G HA3 0.236 4.195 3.960 -0.001 0.000 0.282 14 G C -1.464 173.382 174.900 -0.090 0.000 1.312 14 G CA -0.449 44.606 45.100 -0.075 0.000 0.942 14 G HN 0.462 nan 8.290 nan 0.000 0.495 15 T N 0.843 115.334 114.554 -0.105 0.000 2.861 15 T HA 0.644 4.993 4.350 -0.001 0.000 0.287 15 T C -0.595 174.021 174.700 -0.140 0.000 1.003 15 T CA -0.432 61.601 62.100 -0.111 0.000 0.977 15 T CB 1.402 70.211 68.868 -0.099 0.000 0.996 15 T HN 0.539 nan 8.240 nan 0.000 0.448 16 I N 3.579 124.056 120.570 -0.155 0.000 2.436 16 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 16 I C -0.354 175.703 176.117 -0.100 0.000 1.010 16 I CA -0.998 60.180 61.300 -0.203 0.000 1.098 16 I CB 1.794 39.544 38.000 -0.415 0.000 1.266 16 I HN 0.547 nan 8.210 nan 0.000 0.434 17 N N 7.305 125.960 118.700 -0.073 0.000 2.420 17 N HA 0.342 5.081 4.740 -0.001 0.000 0.249 17 N C -0.160 175.333 175.510 -0.028 0.000 1.033 17 N CA -0.403 52.627 53.050 -0.035 0.000 0.944 17 N CB 1.450 39.920 38.487 -0.029 0.000 1.113 17 N HN 0.454 nan 8.380 nan 0.000 0.502 18 L N 3.533 124.748 121.223 -0.014 0.000 2.483 18 L HA 0.153 4.493 4.340 -0.001 0.000 0.276 18 L C -1.444 175.373 176.870 -0.089 0.000 1.213 18 L CA -1.164 53.657 54.840 -0.031 0.000 0.843 18 L CB -0.128 41.929 42.059 -0.004 0.000 1.107 18 L HN 0.251 nan 8.230 nan 0.000 0.487 19 P HA 0.101 nan 4.420 nan 0.000 0.274 19 P C -0.159 177.054 177.300 -0.146 0.000 1.246 19 P CA -0.414 62.560 63.100 -0.210 0.000 0.795 19 P CB 0.526 31.961 31.700 -0.442 0.000 1.006 20 G N 0.495 109.242 108.800 -0.089 0.000 2.554 20 G HA2 0.163 4.122 3.960 -0.001 0.000 0.238 20 G HA3 0.163 4.122 3.960 -0.001 0.000 0.238 20 G C 0.082 174.953 174.900 -0.048 0.000 1.259 20 G CA -0.265 44.805 45.100 -0.051 0.000 0.843 20 G HN 0.540 nan 8.290 nan 0.000 0.582 21 S N 0.235 115.927 115.700 -0.014 0.000 2.525 21 S HA 0.026 4.495 4.470 -0.001 0.000 0.285 21 S C 1.640 176.252 174.600 0.020 0.000 1.283 21 S CA -0.276 57.928 58.200 0.007 0.000 1.072 21 S CB 0.765 63.985 63.200 0.034 0.000 0.867 21 S HN 0.682 nan 8.310 nan 0.000 0.492 22 K N 3.814 124.227 120.400 0.022 0.000 2.057 22 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 22 K C 1.912 178.533 176.600 0.035 0.000 1.050 22 K CA 1.780 58.081 56.287 0.023 0.000 0.935 22 K CB -0.693 31.827 32.500 0.032 0.000 0.715 22 K HN 0.666 nan 8.250 nan 0.000 0.439 23 S N 0.726 116.466 115.700 0.068 0.000 2.356 23 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 23 S C 2.047 176.688 174.600 0.068 0.000 1.032 23 S CA 1.419 59.673 58.200 0.089 0.000 1.005 23 S CB -0.179 63.133 63.200 0.186 0.000 0.867 23 S HN 0.140 nan 8.310 nan 0.000 0.449 24 V N 1.317 121.278 119.914 0.078 0.000 2.379 24 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 24 V C 2.419 178.556 176.094 0.072 0.000 1.044 24 V CA 1.658 64.015 62.300 0.095 0.000 1.036 24 V CB -0.853 31.054 31.823 0.139 0.000 0.664 24 V HN 0.401 nan 8.190 nan 0.000 0.453 25 S N 0.698 116.429 115.700 0.052 0.000 2.359 25 S HA -0.212 4.258 4.470 -0.001 0.000 0.224 25 S C 1.904 176.490 174.600 -0.024 0.000 1.035 25 S CA 1.796 60.011 58.200 0.025 0.000 1.018 25 S CB -0.442 62.762 63.200 0.006 0.000 0.876 25 S HN 0.582 nan 8.310 nan 0.000 0.448 26 N N 0.767 119.447 118.700 -0.034 0.000 2.270 26 N HA 0.066 4.806 4.740 -0.001 0.000 0.181 26 N C 1.755 177.201 175.510 -0.106 0.000 1.016 26 N CA 0.650 53.660 53.050 -0.067 0.000 0.870 26 N CB -0.168 38.287 38.487 -0.052 0.000 0.979 26 N HN 0.332 nan 8.380 nan 0.000 0.431 27 R N 0.365 120.808 120.500 -0.095 0.000 2.066 27 R HA 0.069 4.408 4.340 -0.001 0.000 0.232 27 R C 2.106 178.242 176.300 -0.274 0.000 1.131 27 R CA 1.313 57.317 56.100 -0.160 0.000 0.955 27 R CB -0.278 29.960 30.300 -0.103 0.000 0.851 27 R HN 0.145 nan 8.270 nan 0.000 0.432 28 A N 0.968 123.668 122.820 -0.200 0.000 1.933 28 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 28 A C 2.128 179.530 177.584 -0.303 0.000 1.175 28 A CA 1.104 52.982 52.037 -0.265 0.000 0.628 28 A CB -0.457 18.531 19.000 -0.020 0.000 0.814 28 A HN 0.179 nan 8.150 nan 0.000 0.444 29 L N -1.163 119.941 121.223 -0.198 0.000 2.056 29 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 29 L C 2.535 179.260 176.870 -0.242 0.000 1.078 29 L CA 1.060 55.787 54.840 -0.188 0.000 0.749 29 L CB -0.445 41.518 42.059 -0.160 0.000 0.901 29 L HN 0.465 nan 8.230 nan 0.000 0.433 30 L N -0.178 120.884 121.223 -0.269 0.000 2.056 30 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 30 L C 2.264 178.887 176.870 -0.412 0.000 1.078 30 L CA 1.728 56.403 54.840 -0.275 0.000 0.749 30 L CB -0.464 41.451 42.059 -0.240 0.000 0.901 30 L HN 0.102 nan 8.230 nan 0.000 0.433 31 L N -0.614 120.206 121.223 -0.673 0.000 2.093 31 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 31 L C 2.655 179.004 176.870 -0.868 0.000 1.085 31 L CA 1.082 55.285 54.840 -1.062 0.000 0.755 31 L CB -0.969 40.058 42.059 -1.720 0.000 0.904 31 L HN 0.368 nan 8.230 nan 0.000 0.435 32 A N 0.119 122.522 122.820 -0.695 0.000 1.933 32 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 32 A C 2.523 180.060 177.584 -0.078 0.000 1.175 32 A CA 1.666 53.614 52.037 -0.147 0.000 0.628 32 A CB -0.570 18.433 19.000 0.005 0.000 0.814 32 A HN 0.398 nan 8.150 nan 0.000 0.444 33 A N -0.470 122.267 122.820 -0.138 0.000 1.930 33 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 33 A C 2.075 179.616 177.584 -0.071 0.000 1.175 33 A CA 1.337 53.330 52.037 -0.073 0.000 0.627 33 A CB -0.458 18.495 19.000 -0.078 0.000 0.815 33 A HN 0.457 nan 8.150 nan 0.000 0.443 34 L N -0.731 120.429 121.223 -0.105 0.000 2.313 34 L HA 0.108 4.447 4.340 -0.001 0.000 0.214 34 L C 1.675 178.569 176.870 0.039 0.000 1.119 34 L CA 0.144 54.964 54.840 -0.033 0.000 0.809 34 L CB -0.482 41.577 42.059 -0.000 0.000 0.933 34 L HN 0.396 nan 8.230 nan 0.000 0.449 35 A N -0.887 121.973 122.820 0.066 0.000 2.327 35 A HA 0.244 4.563 4.320 -0.001 0.000 0.255 35 A C -0.691 176.942 177.584 0.082 0.000 1.099 35 A CA -0.193 51.967 52.037 0.205 0.000 0.801 35 A CB -0.059 19.143 19.000 0.336 0.000 1.062 35 A HN 0.239 nan 8.150 nan 0.000 0.496 36 H N -0.734 118.421 119.070 0.142 0.000 2.489 36 H HA 0.553 5.108 4.556 -0.001 0.000 0.322 36 H C 0.827 176.213 175.328 0.096 0.000 1.091 36 H CA 1.014 57.122 56.048 0.099 0.000 1.291 36 H CB 1.087 30.897 29.762 0.080 0.000 1.436 36 H HN 1.373 nan 8.280 nan 0.000 0.480 37 G N 1.652 110.549 108.800 0.162 0.000 2.592 37 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.684 37 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.684 37 G C -0.996 173.965 174.900 0.101 0.000 1.291 37 G CA -0.862 44.312 45.100 0.122 0.000 0.891 37 G HN 0.710 nan 8.290 nan 0.000 0.544 38 K N 0.109 120.560 120.400 0.085 0.000 2.211 38 K HA 0.649 4.969 4.320 -0.001 0.000 0.275 38 K C -0.252 176.400 176.600 0.087 0.000 1.024 38 K CA -0.322 56.014 56.287 0.082 0.000 0.887 38 K CB 0.817 33.357 32.500 0.067 0.000 1.084 38 K HN 0.542 nan 8.250 nan 0.000 0.463 39 T N 2.921 117.539 114.554 0.107 0.000 2.824 39 T HA 0.294 4.643 4.350 -0.001 0.000 0.280 39 T C -0.853 173.910 174.700 0.105 0.000 0.995 39 T CA -0.619 61.550 62.100 0.114 0.000 1.009 39 T CB 1.422 70.408 68.868 0.196 0.000 0.955 39 T HN 0.292 nan 8.240 nan 0.000 0.452 40 V N 5.215 125.186 119.914 0.095 0.000 2.334 40 V HA 0.385 4.504 4.120 -0.001 0.000 0.281 40 V C -0.191 175.971 176.094 0.113 0.000 1.016 40 V CA -0.717 61.636 62.300 0.088 0.000 0.832 40 V CB 0.809 32.670 31.823 0.065 0.000 0.999 40 V HN 0.709 nan 8.190 nan 0.000 0.439 41 L N 5.466 126.758 121.223 0.116 0.000 2.289 41 L HA 0.680 5.019 4.340 -0.001 0.000 0.285 41 L C 0.541 177.461 176.870 0.082 0.000 1.049 41 L CA -0.167 54.760 54.840 0.145 0.000 0.804 41 L CB 1.843 43.990 42.059 0.146 0.000 1.195 41 L HN 0.738 nan 8.230 nan 0.000 0.428 42 T N -1.379 113.209 114.554 0.058 0.000 2.924 42 T HA 0.299 4.648 4.350 -0.001 0.000 0.291 42 T C 0.391 175.093 174.700 0.003 0.000 1.045 42 T CA -0.752 61.360 62.100 0.020 0.000 1.015 42 T CB 1.782 70.650 68.868 0.001 0.000 1.103 42 T HN 0.785 nan 8.240 nan 0.000 0.496 43 N N -0.522 118.176 118.700 -0.003 0.000 2.741 43 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 43 N C -0.378 175.130 175.510 -0.003 0.000 1.112 43 N CA -0.002 53.041 53.050 -0.012 0.000 0.750 43 N CB -0.845 37.625 38.487 -0.029 0.000 1.119 43 N HN 0.705 nan 8.380 nan 0.000 0.561 44 L N 1.604 122.833 121.223 0.009 0.000 2.485 44 L HA 0.249 4.589 4.340 -0.001 0.000 0.275 44 L C 0.268 177.133 176.870 -0.008 0.000 1.207 44 L CA 0.099 54.945 54.840 0.009 0.000 0.855 44 L CB 0.523 42.584 42.059 0.004 0.000 1.114 44 L HN 0.218 nan 8.230 nan 0.000 0.485 45 L N 4.171 125.385 121.223 -0.014 0.000 2.380 45 L HA 0.300 4.640 4.340 -0.001 0.000 0.273 45 L C -0.665 176.193 176.870 -0.020 0.000 1.138 45 L CA 0.191 55.016 54.840 -0.024 0.000 0.832 45 L CB 0.696 42.738 42.059 -0.028 0.000 1.124 45 L HN 0.724 nan 8.230 nan 0.000 0.454 46 D N 3.350 123.744 120.400 -0.009 0.000 2.412 46 D HA 0.556 5.196 4.640 -0.001 0.000 0.224 46 D C -0.934 175.372 176.300 0.010 0.000 1.093 46 D CA 0.142 54.140 54.000 -0.003 0.000 0.850 46 D CB 0.757 41.563 40.800 0.010 0.000 1.046 46 D HN 0.717 nan 8.370 nan 0.000 0.507 47 S N 2.183 117.879 115.700 -0.006 0.000 2.643 47 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 47 S C 0.360 174.936 174.600 -0.041 0.000 1.166 47 S CA -0.796 57.407 58.200 0.005 0.000 0.815 47 S CB 1.180 64.395 63.200 0.024 0.000 1.139 47 S HN 0.106 nan 8.310 nan 0.000 0.472 48 D N 1.102 121.477 120.400 -0.042 0.000 2.104 48 D HA -0.079 4.561 4.640 -0.001 0.000 0.194 48 D C 1.085 177.321 176.300 -0.106 0.000 0.994 48 D CA 1.705 55.638 54.000 -0.112 0.000 0.830 48 D CB -0.432 40.363 40.800 -0.009 0.000 0.959 48 D HN 0.604 nan 8.370 nan 0.000 0.452 49 D N -0.154 120.242 120.400 -0.006 0.000 2.144 49 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 49 D C 2.219 178.523 176.300 0.006 0.000 0.984 49 D CA 0.384 54.407 54.000 0.039 0.000 0.834 49 D CB -0.127 40.668 40.800 -0.008 0.000 0.955 49 D HN 0.083 nan 8.370 nan 0.000 0.465 50 V N 0.469 120.362 119.914 -0.035 0.000 2.453 50 V HA -0.139 3.981 4.120 -0.001 0.000 0.247 50 V C 2.467 178.518 176.094 -0.072 0.000 1.048 50 V CA 1.256 63.526 62.300 -0.050 0.000 1.049 50 V CB -0.377 31.415 31.823 -0.051 0.000 0.672 50 V HN 0.110 nan 8.190 nan 0.000 0.457 51 R N -0.725 119.708 120.500 -0.113 0.000 2.096 51 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 51 R C 2.382 178.611 176.300 -0.119 0.000 1.127 51 R CA 1.593 57.611 56.100 -0.137 0.000 0.968 51 R CB -0.279 29.904 30.300 -0.195 0.000 0.861 51 R HN 0.562 nan 8.270 nan 0.000 0.440 52 H N -0.081 119.000 119.070 0.020 0.000 2.389 52 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 52 H C 1.932 177.265 175.328 0.009 0.000 1.081 52 H CA 1.775 57.843 56.048 0.033 0.000 1.345 52 H CB -0.208 29.565 29.762 0.018 0.000 1.393 52 H HN 0.236 nan 8.280 nan 0.000 0.520 53 M N 0.745 120.392 119.600 0.079 0.000 2.086 53 M HA -0.083 4.396 4.480 -0.001 0.000 0.261 53 M C 2.097 178.393 176.300 -0.006 0.000 1.067 53 M CA 1.313 56.621 55.300 0.013 0.000 1.116 53 M CB -0.672 31.906 32.600 -0.037 0.000 1.348 53 M HN 0.116 nan 8.290 nan 0.000 0.407 54 L N -0.195 121.001 121.223 -0.045 0.000 2.046 54 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 54 L C 2.062 179.008 176.870 0.127 0.000 1.077 54 L CA 1.788 56.581 54.840 -0.077 0.000 0.747 54 L CB -0.966 40.993 42.059 -0.166 0.000 0.896 54 L HN 0.472 nan 8.230 nan 0.000 0.432 55 N N -0.351 118.421 118.700 0.120 0.000 2.166 55 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 55 N C 1.926 177.516 175.510 0.134 0.000 1.019 55 N CA 0.948 54.087 53.050 0.148 0.000 0.856 55 N CB -0.146 38.432 38.487 0.152 0.000 0.993 55 N HN 0.328 nan 8.380 nan 0.000 0.426 56 A N 1.334 124.220 122.820 0.111 0.000 1.898 56 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 56 A C 2.138 179.766 177.584 0.073 0.000 1.181 56 A CA 0.940 53.025 52.037 0.080 0.000 0.620 56 A CB -0.647 18.382 19.000 0.049 0.000 0.819 56 A HN 0.158 nan 8.150 nan 0.000 0.442 57 L N -0.826 120.449 121.223 0.086 0.000 2.046 57 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 57 L C 2.784 179.743 176.870 0.147 0.000 1.077 57 L CA 1.746 56.649 54.840 0.105 0.000 0.747 57 L CB -1.060 41.065 42.059 0.111 0.000 0.896 57 L HN 0.330 nan 8.230 nan 0.000 0.432 58 T N 0.077 114.752 114.554 0.203 0.000 2.684 58 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 58 T C 1.998 176.732 174.700 0.056 0.000 1.036 58 T CA 1.477 63.641 62.100 0.106 0.000 1.148 58 T CB -0.239 68.685 68.868 0.093 0.000 0.863 58 T HN 0.461 nan 8.240 nan 0.000 0.436 59 A N 0.905 123.765 122.820 0.067 0.000 1.972 59 A HA 0.061 4.380 4.320 -0.001 0.000 0.219 59 A C 2.114 179.722 177.584 0.040 0.000 1.169 59 A CA 1.086 53.153 52.037 0.049 0.000 0.635 59 A CB -0.697 18.338 19.000 0.058 0.000 0.810 59 A HN 0.512 nan 8.150 nan 0.000 0.446 60 L N -1.486 119.762 121.223 0.042 0.000 2.599 60 L HA 0.173 4.513 4.340 -0.001 0.000 0.230 60 L C 1.657 178.546 176.870 0.031 0.000 1.141 60 L CA 0.580 55.439 54.840 0.032 0.000 0.877 60 L CB -0.078 41.991 42.059 0.017 0.000 1.009 60 L HN 0.595 nan 8.230 nan 0.000 0.447 61 G N -0.383 108.434 108.800 0.029 0.000 2.159 61 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.227 61 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.227 61 G C 0.189 175.100 174.900 0.018 0.000 0.986 61 G CA -0.098 45.014 45.100 0.019 0.000 0.651 61 G HN 0.062 nan 8.290 nan 0.000 0.523 62 V N 1.524 121.462 119.914 0.039 0.000 2.614 62 V HA 0.546 4.666 4.120 -0.001 0.000 0.291 62 V C 0.858 176.976 176.094 0.040 0.000 1.049 62 V CA 0.196 62.533 62.300 0.062 0.000 1.038 62 V CB 1.600 33.490 31.823 0.111 0.000 0.980 62 V HN 0.343 nan 8.190 nan 0.000 0.481 63 S N 4.370 120.084 115.700 0.023 0.000 2.508 63 S HA 0.792 5.261 4.470 -0.001 0.000 0.284 63 S C -0.811 173.812 174.600 0.039 0.000 1.192 63 S CA -0.437 57.730 58.200 -0.055 0.000 1.070 63 S CB 0.841 64.019 63.200 -0.036 0.000 1.004 63 S HN 0.752 nan 8.310 nan 0.000 0.493 64 Y N -1.057 119.249 120.300 0.011 0.000 2.677 64 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 64 Y C -0.711 175.197 175.900 0.014 0.000 1.196 64 Y CA -1.325 56.783 58.100 0.014 0.000 1.059 64 Y CB 0.491 38.959 38.460 0.013 0.000 1.315 64 Y HN 0.582 nan 8.280 nan 0.000 0.455 65 T N 0.379 115.104 114.554 0.285 0.000 2.907 65 T HA 0.847 5.196 4.350 -0.001 0.000 0.292 65 T C -1.349 173.494 174.700 0.239 0.000 1.043 65 T CA -0.816 61.398 62.100 0.191 0.000 1.003 65 T CB 1.934 70.855 68.868 0.088 0.000 1.084 65 T HN 0.850 nan 8.240 nan 0.000 0.483 66 L N 2.015 123.344 121.223 0.177 0.000 2.370 66 L HA 0.628 4.968 4.340 -0.001 0.000 0.266 66 L C 0.688 177.604 176.870 0.077 0.000 1.002 66 L CA -1.092 53.822 54.840 0.124 0.000 0.818 66 L CB 2.588 44.726 42.059 0.131 0.000 1.325 66 L HN 1.045 nan 8.230 nan 0.000 0.418 67 S N 0.950 116.684 115.700 0.056 0.000 2.617 67 S HA 0.338 4.808 4.470 -0.001 0.000 0.259 67 S C 1.219 175.841 174.600 0.036 0.000 1.301 67 S CA -0.005 58.219 58.200 0.041 0.000 0.984 67 S CB 1.361 64.581 63.200 0.032 0.000 0.954 67 S HN 0.732 nan 8.310 nan 0.000 0.572 68 A N 1.092 123.929 122.820 0.029 0.000 1.948 68 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 68 A C 1.655 179.254 177.584 0.026 0.000 1.177 68 A CA 1.950 54.003 52.037 0.026 0.000 0.636 68 A CB -1.203 17.809 19.000 0.021 0.000 0.815 68 A HN 0.982 nan 8.150 nan 0.000 0.449 69 D N -2.289 118.126 120.400 0.024 0.000 2.328 69 D HA 0.057 4.696 4.640 -0.001 0.000 0.221 69 D C 0.705 177.018 176.300 0.022 0.000 1.072 69 D CA 0.037 54.050 54.000 0.023 0.000 0.850 69 D CB -0.484 40.328 40.800 0.020 0.000 0.922 69 D HN 0.470 nan 8.370 nan 0.000 0.516 70 R N -1.277 119.238 120.500 0.025 0.000 3.875 70 R HA -0.171 4.168 4.340 -0.001 0.000 0.321 70 R C 0.717 177.023 176.300 0.009 0.000 1.196 70 R CA 1.352 57.465 56.100 0.021 0.000 0.868 70 R CB -3.027 27.284 30.300 0.018 0.000 1.333 70 R HN 0.514 nan 8.270 nan 0.000 0.522 71 T N -3.132 111.429 114.554 0.012 0.000 3.040 71 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 71 T C 0.629 175.336 174.700 0.013 0.000 1.058 71 T CA -0.155 61.949 62.100 0.007 0.000 0.988 71 T CB 0.375 69.246 68.868 0.004 0.000 0.993 71 T HN 0.299 nan 8.240 nan 0.000 0.519 72 R N 0.008 120.520 120.500 0.020 0.000 2.480 72 R HA 0.649 4.989 4.340 -0.001 0.000 0.306 72 R C -1.839 174.483 176.300 0.037 0.000 0.958 72 R CA -0.701 55.416 56.100 0.029 0.000 0.861 72 R CB 1.484 31.802 30.300 0.030 0.000 1.171 72 R HN 0.301 nan 8.270 nan 0.000 0.445 73 C N 4.147 123.470 119.300 0.039 0.000 2.431 73 C HA 0.456 4.915 4.460 -0.001 0.000 0.321 73 C C -0.938 174.094 174.990 0.070 0.000 1.202 73 C CA -0.477 58.568 59.018 0.044 0.000 1.398 73 C CB 1.435 29.160 27.740 -0.024 0.000 2.047 73 C HN 0.874 nan 8.230 nan 0.000 0.465 74 E N 5.203 125.463 120.200 0.101 0.000 2.073 74 E HA 0.426 4.776 4.350 -0.001 0.000 0.269 74 E C -1.020 175.663 176.600 0.138 0.000 0.917 74 E CA -0.286 56.175 56.400 0.102 0.000 0.757 74 E CB 1.333 31.086 29.700 0.088 0.000 1.111 74 E HN 0.557 nan 8.360 nan 0.000 0.410 75 I N 3.423 124.066 120.570 0.122 0.000 2.359 75 I HA 0.174 4.343 4.170 -0.001 0.000 0.294 75 I C -0.098 176.086 176.117 0.111 0.000 0.987 75 I CA -0.609 60.775 61.300 0.139 0.000 1.225 75 I CB 1.019 39.074 38.000 0.092 0.000 1.366 75 I HN 0.388 nan 8.210 nan 0.000 0.466 76 I N 5.517 126.151 120.570 0.106 0.000 2.291 76 I HA 0.266 4.436 4.170 -0.001 0.000 0.292 76 I C 1.032 177.183 176.117 0.057 0.000 1.064 76 I CA -0.114 61.229 61.300 0.072 0.000 1.269 76 I CB 0.225 38.258 38.000 0.054 0.000 1.418 76 I HN 0.674 nan 8.210 nan 0.000 0.485 77 G N 4.314 113.144 108.800 0.051 0.000 2.491 77 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.238 77 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.238 77 G C 0.776 175.659 174.900 -0.029 0.000 1.277 77 G CA -0.194 44.918 45.100 0.019 0.000 0.851 77 G HN 0.707 nan 8.290 nan 0.000 0.573 78 N N 0.405 119.072 118.700 -0.056 0.000 2.457 78 N HA 0.063 4.802 4.740 -0.001 0.000 0.180 78 N C 1.778 177.185 175.510 -0.172 0.000 1.050 78 N CA 1.396 54.403 53.050 -0.072 0.000 0.906 78 N CB -0.054 38.405 38.487 -0.046 0.000 0.968 78 N HN 1.073 nan 8.380 nan 0.000 0.445 79 G N -1.151 107.436 108.800 -0.355 0.000 2.272 79 G HA2 0.078 4.038 3.960 -0.001 0.000 0.280 79 G HA3 0.078 4.038 3.960 -0.001 0.000 0.280 79 G C 0.333 174.946 174.900 -0.478 0.000 1.067 79 G CA 0.571 45.084 45.100 -0.979 0.000 0.902 79 G HN 0.874 nan 8.290 nan 0.000 0.500 80 G N -1.696 106.995 108.800 -0.180 0.000 2.369 80 G HA2 0.480 4.440 3.960 -0.001 0.000 0.307 80 G HA3 0.480 4.440 3.960 -0.001 0.000 0.307 80 G C -2.946 171.950 174.900 -0.006 0.000 1.327 80 G CA -0.142 44.958 45.100 -0.000 0.000 0.963 80 G HN 0.530 nan 8.290 nan 0.000 0.590 81 P HA 0.246 nan 4.420 nan 0.000 0.264 81 P C 0.266 177.397 177.300 -0.281 0.000 1.179 81 P CA 0.082 63.108 63.100 -0.123 0.000 0.763 81 P CB 0.326 31.973 31.700 -0.088 0.000 0.806 82 L N 4.196 125.221 121.223 -0.330 0.000 2.395 82 L HA 0.338 4.677 4.340 -0.001 0.000 0.269 82 L C 0.778 177.333 176.870 -0.525 0.000 1.133 82 L CA -0.148 54.523 54.840 -0.282 0.000 0.812 82 L CB 0.297 42.266 42.059 -0.149 0.000 1.125 82 L HN 0.483 nan 8.230 nan 0.000 0.452 83 H N 1.288 120.361 119.070 0.006 0.000 2.895 83 H HA 0.810 5.366 4.556 -0.001 0.000 0.373 83 H C -0.977 174.356 175.328 0.008 0.000 1.174 83 H CA -0.719 55.334 56.048 0.008 0.000 1.144 83 H CB 2.278 32.046 29.762 0.009 0.000 1.793 83 H HN 0.709 nan 8.280 nan 0.000 0.551 84 A N 1.760 124.672 122.820 0.153 0.000 2.608 84 A HA 0.564 4.884 4.320 -0.001 0.000 0.292 84 A C -1.063 176.564 177.584 0.072 0.000 1.066 84 A CA -0.745 51.344 52.037 0.086 0.000 0.676 84 A CB 2.090 21.123 19.000 0.055 0.000 1.277 84 A HN 0.686 nan 8.150 nan 0.000 0.413 85 E N -0.707 119.522 120.200 0.048 0.000 2.447 85 E HA 0.649 4.999 4.350 -0.001 0.000 0.258 85 E C 0.482 177.099 176.600 0.027 0.000 0.916 85 E CA -0.746 55.675 56.400 0.035 0.000 0.846 85 E CB 1.391 31.106 29.700 0.024 0.000 1.517 85 E HN 2.096 nan 8.360 nan 0.000 0.418 86 G N 0.134 108.947 108.800 0.021 0.000 2.176 86 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.252 86 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.252 86 G C 0.654 175.566 174.900 0.020 0.000 1.024 86 G CA 0.433 45.544 45.100 0.018 0.000 0.755 86 G HN 1.378 nan 8.290 nan 0.000 0.507 87 A N -2.446 120.387 122.820 0.021 0.000 2.745 87 A HA -0.039 4.280 4.320 -0.001 0.000 0.296 87 A C 0.995 178.594 177.584 0.025 0.000 1.500 87 A CA 1.546 53.595 52.037 0.021 0.000 0.766 87 A CB -1.611 17.400 19.000 0.019 0.000 1.030 87 A HN 2.295 nan 8.150 nan 0.000 0.489 88 L N 0.361 121.601 121.223 0.027 0.000 2.601 88 L HA 0.276 4.615 4.340 -0.001 0.000 0.277 88 L C 0.635 177.526 176.870 0.036 0.000 1.219 88 L CA 1.331 56.190 54.840 0.032 0.000 0.915 88 L CB 0.317 42.396 42.059 0.033 0.000 1.160 88 L HN 0.493 nan 8.230 nan 0.000 0.494 89 E N 5.544 125.772 120.200 0.045 0.000 2.174 89 E HA 0.365 4.714 4.350 -0.001 0.000 0.282 89 E C -1.385 175.262 176.600 0.078 0.000 0.992 89 E CA -0.615 55.821 56.400 0.060 0.000 0.803 89 E CB 0.708 30.452 29.700 0.073 0.000 1.090 89 E HN 0.696 nan 8.360 nan 0.000 0.396 90 L N 5.617 126.881 121.223 0.068 0.000 2.287 90 L HA 0.390 4.729 4.340 -0.001 0.000 0.287 90 L C -0.497 176.425 176.870 0.086 0.000 1.022 90 L CA -0.887 53.999 54.840 0.077 0.000 0.814 90 L CB 0.837 42.916 42.059 0.034 0.000 1.217 90 L HN 0.575 nan 8.230 nan 0.000 0.420 91 F N 4.664 124.607 119.950 -0.012 0.000 2.404 91 F HA 0.363 4.890 4.527 -0.001 0.000 0.358 91 F C 0.403 176.130 175.800 -0.123 0.000 1.120 91 F CA -0.332 57.635 58.000 -0.056 0.000 1.144 91 F CB 0.744 39.723 39.000 -0.036 0.000 1.133 91 F HN 0.345 nan 8.300 nan 0.000 0.495 92 L N 6.684 127.517 121.223 -0.649 0.000 2.872 92 L HA 0.316 4.655 4.340 -0.001 0.000 0.245 92 L C 1.396 177.792 176.870 -0.791 0.000 1.211 92 L CA 0.162 54.699 54.840 -0.504 0.000 1.013 92 L CB -0.694 41.202 42.059 -0.272 0.000 1.326 92 L HN 1.007 nan 8.230 nan 0.000 0.525 93 G N 1.751 109.792 108.800 -1.265 0.000 2.660 93 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.321 93 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.321 93 G C 0.582 175.223 174.900 -0.432 0.000 1.246 93 G CA 0.649 45.240 45.100 -0.847 0.000 1.000 93 G HN 0.472 nan 8.290 nan 0.000 0.550 94 N N 1.845 120.420 118.700 -0.209 0.000 2.282 94 N HA 0.437 5.176 4.740 -0.001 0.000 0.240 94 N C 0.374 175.817 175.510 -0.112 0.000 1.182 94 N CA 0.568 53.538 53.050 -0.135 0.000 0.874 94 N CB 1.135 39.574 38.487 -0.080 0.000 1.126 94 N HN 0.878 nan 8.380 nan 0.000 0.516 95 A N 0.428 123.181 122.820 -0.113 0.000 2.437 95 A HA 0.510 4.829 4.320 -0.001 0.000 0.303 95 A C 1.503 179.040 177.584 -0.079 0.000 1.324 95 A CA -0.274 51.720 52.037 -0.072 0.000 0.983 95 A CB -0.063 18.925 19.000 -0.019 0.000 1.142 95 A HN 0.267 nan 8.150 nan 0.000 0.541 96 G N 1.615 110.369 108.800 -0.076 0.000 2.422 96 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 96 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 96 G C 1.419 176.277 174.900 -0.070 0.000 1.146 96 G CA 1.539 46.596 45.100 -0.071 0.000 0.769 96 G HN 0.883 nan 8.290 nan 0.000 0.547 97 T N -1.872 112.639 114.554 -0.071 0.000 3.163 97 T HA 0.479 4.828 4.350 -0.001 0.000 0.260 97 T C 2.011 176.675 174.700 -0.059 0.000 1.156 97 T CA 1.276 63.337 62.100 -0.066 0.000 1.072 97 T CB 0.264 69.099 68.868 -0.054 0.000 0.937 97 T HN 0.298 nan 8.240 nan 0.000 0.528 98 A N 0.984 123.771 122.820 -0.055 0.000 1.970 98 A HA 0.462 4.782 4.320 -0.001 0.000 0.204 98 A C 2.077 179.626 177.584 -0.058 0.000 1.325 98 A CA 0.687 52.692 52.037 -0.053 0.000 0.767 98 A CB -0.541 18.437 19.000 -0.037 0.000 0.949 98 A HN 0.389 nan 8.150 nan 0.000 0.481 99 M N 0.147 119.709 119.600 -0.062 0.000 2.065 99 M HA -0.117 4.362 4.480 -0.001 0.000 0.259 99 M C 1.947 178.232 176.300 -0.025 0.000 1.069 99 M CA 1.843 57.111 55.300 -0.053 0.000 1.110 99 M CB -0.457 32.110 32.600 -0.055 0.000 1.328 99 M HN 0.271 nan 8.290 nan 0.000 0.405 100 R N -0.336 120.162 120.500 -0.004 0.000 2.062 100 R HA 0.009 4.349 4.340 -0.001 0.000 0.231 100 R C -0.551 175.745 176.300 -0.006 0.000 1.136 100 R CA 1.815 57.939 56.100 0.039 0.000 0.948 100 R CB -2.269 28.079 30.300 0.080 0.000 0.845 100 R HN 0.334 nan 8.270 nan 0.000 0.430 101 P HA -0.100 nan 4.420 nan 0.000 0.216 101 P C 0.915 178.168 177.300 -0.080 0.000 1.153 101 P CA 1.162 64.222 63.100 -0.067 0.000 0.848 101 P CB 0.044 31.693 31.700 -0.085 0.000 0.787 102 L N -1.204 119.976 121.223 -0.073 0.000 2.141 102 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 102 L C 2.439 179.266 176.870 -0.073 0.000 1.094 102 L CA 1.246 56.041 54.840 -0.074 0.000 0.763 102 L CB -1.113 40.909 42.059 -0.062 0.000 0.908 102 L HN -0.047 nan 8.230 nan 0.000 0.437 103 A N 0.190 122.972 122.820 -0.064 0.000 1.940 103 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 103 A C 2.501 180.029 177.584 -0.094 0.000 1.176 103 A CA 1.950 53.947 52.037 -0.068 0.000 0.631 103 A CB -0.548 18.421 19.000 -0.053 0.000 0.814 103 A HN 0.414 nan 8.150 nan 0.000 0.446 104 A N -0.529 122.223 122.820 -0.112 0.000 1.878 104 A HA 0.356 4.675 4.320 -0.001 0.000 0.213 104 A C 2.500 179.972 177.584 -0.187 0.000 1.192 104 A CA 1.583 53.510 52.037 -0.183 0.000 0.619 104 A CB -1.027 17.850 19.000 -0.205 0.000 0.837 104 A HN 1.016 nan 8.150 nan 0.000 0.446 105 A N -0.083 122.653 122.820 -0.141 0.000 1.933 105 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 105 A C 1.922 179.443 177.584 -0.106 0.000 1.175 105 A CA 1.407 53.372 52.037 -0.120 0.000 0.628 105 A CB -0.629 18.307 19.000 -0.107 0.000 0.814 105 A HN 0.457 nan 8.150 nan 0.000 0.444 106 L N -0.710 120.456 121.223 -0.095 0.000 2.610 106 L HA -0.080 4.259 4.340 -0.001 0.000 0.232 106 L C 1.483 178.330 176.870 -0.040 0.000 1.149 106 L CA -0.139 54.653 54.840 -0.080 0.000 0.872 106 L CB -0.387 41.634 42.059 -0.063 0.000 0.992 106 L HN 0.436 nan 8.230 nan 0.000 0.447 107 C N -0.144 119.133 119.300 -0.038 0.000 2.562 107 C HA 0.144 4.603 4.460 -0.001 0.000 0.266 107 C C 1.338 176.388 174.990 0.100 0.000 1.382 107 C CA -0.616 58.417 59.018 0.026 0.000 1.742 107 C CB -0.998 26.752 27.740 0.016 0.000 1.812 107 C HN 0.244 nan 8.230 nan 0.000 0.559 108 L N 1.344 122.606 121.223 0.066 0.000 2.360 108 L HA 0.487 4.827 4.340 -0.001 0.000 0.276 108 L C 1.221 178.198 176.870 0.179 0.000 1.121 108 L CA 1.039 55.954 54.840 0.125 0.000 0.845 108 L CB -0.115 41.987 42.059 0.072 0.000 1.143 108 L HN 0.545 nan 8.230 nan 0.000 0.452 109 G N 3.204 112.118 108.800 0.190 0.000 2.539 109 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.256 109 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.256 109 G C -0.309 174.688 174.900 0.162 0.000 1.233 109 G CA -0.272 44.949 45.100 0.203 0.000 0.936 109 G HN 0.602 nan 8.290 nan 0.000 0.571 110 S N 1.089 116.866 115.700 0.128 0.000 2.549 110 S HA 0.825 5.295 4.470 -0.001 0.000 0.297 110 S C 0.029 174.717 174.600 0.147 0.000 1.115 110 S CA -0.602 57.644 58.200 0.076 0.000 1.059 110 S CB 1.677 64.875 63.200 -0.003 0.000 1.046 110 S HN 0.834 nan 8.310 nan 0.000 0.506 111 N N 0.693 119.458 118.700 0.108 0.000 3.185 111 N HA 0.351 5.090 4.740 -0.001 0.000 0.238 111 N C -2.375 173.170 175.510 0.058 0.000 1.451 111 N CA -0.456 52.663 53.050 0.116 0.000 0.888 111 N CB 1.919 40.481 38.487 0.125 0.000 1.413 111 N HN 0.609 nan 8.380 nan 0.000 0.511 112 D N 1.271 121.699 120.400 0.048 0.000 2.337 112 D HA 0.478 5.118 4.640 -0.001 0.000 0.238 112 D C -1.314 175.002 176.300 0.026 0.000 1.331 112 D CA 0.002 54.019 54.000 0.028 0.000 0.967 112 D CB 0.031 40.845 40.800 0.023 0.000 1.382 112 D HN 0.453 nan 8.370 nan 0.000 0.549 113 I N 1.630 122.211 120.570 0.018 0.000 2.686 113 I HA 0.448 4.618 4.170 -0.001 0.000 0.295 113 I C -0.487 175.634 176.117 0.005 0.000 1.114 113 I CA -1.144 60.165 61.300 0.015 0.000 1.038 113 I CB 2.673 40.680 38.000 0.011 0.000 1.238 113 I HN -0.045 nan 8.210 nan 0.000 0.420 114 V N 6.251 126.172 119.914 0.011 0.000 2.459 114 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 114 V C -0.241 175.856 176.094 0.006 0.000 1.029 114 V CA -0.561 61.744 62.300 0.009 0.000 0.874 114 V CB 1.871 33.707 31.823 0.022 0.000 0.985 114 V HN 0.419 nan 8.190 nan 0.000 0.438 115 L N 4.461 125.678 121.223 -0.010 0.000 2.296 115 L HA 0.732 5.072 4.340 -0.001 0.000 0.286 115 L C 0.116 176.962 176.870 -0.040 0.000 1.023 115 L CA 0.075 54.898 54.840 -0.030 0.000 0.812 115 L CB 1.817 43.850 42.059 -0.043 0.000 1.223 115 L HN 0.738 nan 8.230 nan 0.000 0.421 116 T N 1.277 115.783 114.554 -0.081 0.000 2.654 116 T HA 0.898 5.247 4.350 -0.001 0.000 0.289 116 T C -0.497 173.980 174.700 -0.373 0.000 1.062 116 T CA 0.096 62.124 62.100 -0.120 0.000 1.041 116 T CB 2.180 71.044 68.868 -0.005 0.000 1.417 116 T HN 0.831 nan 8.240 nan 0.000 0.510 117 G N 0.123 108.634 108.800 -0.483 0.000 2.494 117 G HA2 0.500 4.460 3.960 -0.001 0.000 0.308 117 G HA3 0.500 4.460 3.960 -0.001 0.000 0.308 117 G C -1.410 173.143 174.900 -0.579 0.000 1.263 117 G CA -0.613 43.901 45.100 -0.977 0.000 0.840 117 G HN 0.653 nan 8.290 nan 0.000 0.479 118 E N 0.431 120.394 120.200 -0.395 0.000 2.425 118 E HA 0.147 4.497 4.350 -0.001 0.000 0.258 118 E C -1.403 175.185 176.600 -0.019 0.000 1.151 118 E CA -1.166 55.227 56.400 -0.012 0.000 0.958 118 E CB 0.940 30.647 29.700 0.012 0.000 0.968 118 E HN 0.015 nan 8.360 nan 0.000 0.451 119 P HA -0.200 nan 4.420 nan 0.000 0.216 119 P C 1.298 178.588 177.300 -0.017 0.000 1.157 119 P CA 1.723 64.827 63.100 0.007 0.000 0.880 119 P CB 0.161 31.870 31.700 0.015 0.000 0.791 120 R N -0.671 119.821 120.500 -0.014 0.000 2.120 120 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 120 R C 2.049 178.338 176.300 -0.020 0.000 1.123 120 R CA 1.424 57.515 56.100 -0.015 0.000 0.975 120 R CB -1.480 28.819 30.300 -0.001 0.000 0.866 120 R HN 0.067 nan 8.270 nan 0.000 0.446 121 M N 0.645 120.220 119.600 -0.042 0.000 2.279 121 M HA -0.053 4.427 4.480 -0.001 0.000 0.264 121 M C 0.975 177.279 176.300 0.006 0.000 1.062 121 M CA 1.743 57.018 55.300 -0.042 0.000 1.099 121 M CB 0.011 32.537 32.600 -0.124 0.000 1.394 121 M HN 0.038 nan 8.290 nan 0.000 0.426 122 K N -0.209 120.187 120.400 -0.008 0.000 2.525 122 K HA -0.029 4.290 4.320 -0.001 0.000 0.192 122 K C 0.679 177.258 176.600 -0.035 0.000 1.029 122 K CA 0.725 57.021 56.287 0.015 0.000 1.029 122 K CB -0.007 32.484 32.500 -0.014 0.000 0.814 122 K HN 0.532 nan 8.250 nan 0.000 0.503 123 E N 0.357 120.534 120.200 -0.038 0.000 2.583 123 E HA 0.090 4.439 4.350 -0.001 0.000 0.213 123 E C -0.365 176.307 176.600 0.119 0.000 0.989 123 E CA -0.151 56.159 56.400 -0.150 0.000 0.991 123 E CB 0.742 30.358 29.700 -0.140 0.000 1.040 123 E HN 0.079 nan 8.360 nan 0.000 0.481 124 R N 2.689 123.333 120.500 0.240 0.000 2.294 124 R HA 0.250 4.589 4.340 -0.001 0.000 0.319 124 R C -2.445 174.037 176.300 0.303 0.000 0.984 124 R CA -2.040 54.199 56.100 0.233 0.000 0.861 124 R CB 0.829 31.193 30.300 0.106 0.000 1.104 124 R HN -0.038 nan 8.270 nan 0.000 0.451 125 P HA -0.033 nan 4.420 nan 0.000 0.266 125 P C -0.139 177.131 177.300 -0.050 0.000 1.195 125 P CA 0.409 63.391 63.100 -0.197 0.000 0.768 125 P CB 1.028 32.632 31.700 -0.161 0.000 0.838 126 I N 0.781 121.167 120.570 -0.307 0.000 4.620 126 I HA 0.176 4.345 4.170 -0.001 0.000 0.347 126 I C 1.766 177.600 176.117 -0.471 0.000 1.302 126 I CA 0.089 61.205 61.300 -0.307 0.000 1.277 126 I CB 0.165 38.133 38.000 -0.053 0.000 1.566 126 I HN 0.398 nan 8.210 nan 0.000 0.547 127 G N 0.222 108.744 108.800 -0.462 0.000 2.442 127 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 127 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 127 G C 1.178 175.932 174.900 -0.244 0.000 1.141 127 G CA 1.374 46.314 45.100 -0.268 0.000 0.763 127 G HN 0.552 nan 8.290 nan 0.000 0.554 128 H N -0.891 117.871 119.070 -0.513 0.000 2.421 128 H HA -0.012 4.544 4.556 -0.001 0.000 0.298 128 H C 2.405 177.465 175.328 -0.447 0.000 1.087 128 H CA 0.718 56.516 56.048 -0.417 0.000 1.330 128 H CB 0.115 29.686 29.762 -0.318 0.000 1.388 128 H HN 0.316 nan 8.280 nan 0.000 0.526 129 L N 0.551 121.380 121.223 -0.657 0.000 2.044 129 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 129 L C 2.164 178.936 176.870 -0.164 0.000 1.075 129 L CA 1.093 55.733 54.840 -0.333 0.000 0.747 129 L CB -0.488 41.380 42.059 -0.319 0.000 0.903 129 L HN 0.029 nan 8.230 nan 0.000 0.435 130 V N 0.212 120.025 119.914 -0.169 0.000 2.332 130 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 130 V C 2.328 178.398 176.094 -0.039 0.000 1.055 130 V CA 1.968 64.207 62.300 -0.103 0.000 1.038 130 V CB -0.844 30.914 31.823 -0.108 0.000 0.651 130 V HN 0.454 nan 8.190 nan 0.000 0.450 131 D N 0.451 120.842 120.400 -0.014 0.000 2.116 131 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 131 D C 2.219 178.538 176.300 0.032 0.000 0.998 131 D CA 1.827 55.840 54.000 0.022 0.000 0.836 131 D CB -0.373 40.448 40.800 0.034 0.000 0.951 131 D HN 0.461 nan 8.370 nan 0.000 0.449 132 A N 0.494 123.331 122.820 0.029 0.000 1.898 132 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 132 A C 2.438 180.107 177.584 0.143 0.000 1.181 132 A CA 0.862 52.944 52.037 0.074 0.000 0.620 132 A CB -0.784 18.255 19.000 0.065 0.000 0.819 132 A HN 0.203 nan 8.150 nan 0.000 0.442 133 L N -1.063 120.222 121.223 0.102 0.000 2.083 133 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 133 L C 2.850 179.866 176.870 0.242 0.000 1.083 133 L CA 1.487 56.446 54.840 0.199 0.000 0.752 133 L CB -0.431 41.646 42.059 0.029 0.000 0.899 133 L HN 0.341 nan 8.230 nan 0.000 0.433 134 R N -0.142 120.421 120.500 0.104 0.000 2.092 134 R HA -0.111 4.229 4.340 -0.001 0.000 0.231 134 R C 2.277 178.610 176.300 0.054 0.000 1.119 134 R CA 1.075 57.213 56.100 0.064 0.000 0.970 134 R CB -0.346 29.969 30.300 0.025 0.000 0.864 134 R HN 0.311 nan 8.270 nan 0.000 0.440 135 L N -0.526 120.736 121.223 0.064 0.000 2.191 135 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 135 L C 2.160 179.023 176.870 -0.012 0.000 1.103 135 L CA 1.186 56.045 54.840 0.033 0.000 0.769 135 L CB -0.376 41.711 42.059 0.047 0.000 0.908 135 L HN 0.350 nan 8.230 nan 0.000 0.438 136 G N -1.660 107.142 108.800 0.002 0.000 2.985 136 G HA2 0.287 4.247 3.960 -0.001 0.000 0.209 136 G HA3 0.287 4.247 3.960 -0.001 0.000 0.209 136 G C 1.172 175.835 174.900 -0.395 0.000 1.165 136 G CA 0.512 45.410 45.100 -0.336 0.000 0.776 136 G HN 0.499 nan 8.290 nan 0.000 0.541 137 G N -1.416 107.315 108.800 -0.115 0.000 2.184 137 G HA2 0.139 4.099 3.960 -0.001 0.000 0.206 137 G HA3 0.139 4.099 3.960 -0.001 0.000 0.206 137 G C 0.566 175.476 174.900 0.017 0.000 0.995 137 G CA 0.104 45.162 45.100 -0.071 0.000 0.651 137 G HN 1.247 nan 8.290 nan 0.000 0.511 138 A N 0.231 123.117 122.820 0.110 0.000 2.407 138 A HA 0.605 4.924 4.320 -0.001 0.000 0.248 138 A C 0.516 178.124 177.584 0.041 0.000 1.082 138 A CA 0.873 52.979 52.037 0.115 0.000 0.785 138 A CB 0.472 19.573 19.000 0.168 0.000 1.020 138 A HN 0.676 nan 8.150 nan 0.000 0.489 139 K N 2.255 122.668 120.400 0.021 0.000 2.263 139 K HA 0.614 4.933 4.320 -0.001 0.000 0.272 139 K C -1.479 175.099 176.600 -0.038 0.000 1.033 139 K CA -0.149 56.133 56.287 -0.009 0.000 0.884 139 K CB 0.324 32.822 32.500 -0.002 0.000 1.107 139 K HN 0.632 nan 8.250 nan 0.000 0.460 140 I N 3.343 123.862 120.570 -0.083 0.000 2.619 140 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 140 I C -0.576 175.409 176.117 -0.220 0.000 1.100 140 I CA -0.883 60.321 61.300 -0.160 0.000 1.043 140 I CB 2.483 40.348 38.000 -0.224 0.000 1.239 140 I HN 0.639 nan 8.210 nan 0.000 0.420 141 T N 1.179 115.607 114.554 -0.210 0.000 2.824 141 T HA 0.543 4.893 4.350 -0.001 0.000 0.282 141 T C -0.927 173.661 174.700 -0.186 0.000 0.993 141 T CA -0.715 61.285 62.100 -0.167 0.000 0.967 141 T CB 0.949 69.787 68.868 -0.052 0.000 0.960 141 T HN 0.196 nan 8.240 nan 0.000 0.441 142 Y N 2.643 122.946 120.300 0.005 0.000 2.393 142 Y HA 0.343 4.892 4.550 -0.001 0.000 0.338 142 Y C 1.325 177.236 175.900 0.018 0.000 1.029 142 Y CA -1.171 56.937 58.100 0.012 0.000 1.239 142 Y CB 0.683 39.153 38.460 0.018 0.000 1.170 142 Y HN 0.598 nan 8.280 nan 0.000 0.515 143 L N 1.586 122.907 121.223 0.163 0.000 2.418 143 L HA 0.050 4.390 4.340 -0.001 0.000 0.218 143 L C 1.042 177.969 176.870 0.094 0.000 1.125 143 L CA 0.926 55.826 54.840 0.101 0.000 0.835 143 L CB 0.126 42.226 42.059 0.067 0.000 0.953 143 L HN 0.707 nan 8.230 nan 0.000 0.454 144 E N -1.458 118.810 120.200 0.114 0.000 4.072 144 E HA 0.183 4.532 4.350 -0.001 0.000 0.247 144 E C -0.177 176.461 176.600 0.063 0.000 1.033 144 E CA -0.738 55.704 56.400 0.071 0.000 1.019 144 E CB 0.444 30.174 29.700 0.051 0.000 2.662 144 E HN -0.010 nan 8.360 nan 0.000 0.514 145 Q N 2.022 121.848 119.800 0.044 0.000 2.304 145 Q HA 0.122 4.462 4.340 -0.001 0.000 0.260 145 Q C -0.642 175.338 176.000 -0.033 0.000 0.965 145 Q CA 0.187 56.000 55.803 0.018 0.000 0.898 145 Q CB 1.068 29.791 28.738 -0.025 0.000 1.196 145 Q HN 0.253 nan 8.270 nan 0.000 0.402 146 E N 2.608 122.712 120.200 -0.160 0.000 2.452 146 E HA -0.102 4.247 4.350 -0.001 0.000 0.261 146 E C -0.122 176.088 176.600 -0.651 0.000 0.987 146 E CA 0.476 56.534 56.400 -0.570 0.000 0.926 146 E CB 0.203 29.724 29.700 -0.299 0.000 0.934 146 E HN 0.524 nan 8.360 nan 0.000 0.452 147 N N 1.338 119.144 118.700 -1.491 0.000 2.948 147 N HA -0.227 4.513 4.740 -0.001 0.000 0.239 147 N C -1.317 173.692 175.510 -0.836 0.000 0.954 147 N CA 1.197 53.697 53.050 -0.916 0.000 0.941 147 N CB -1.617 36.466 38.487 -0.675 0.000 1.101 147 N HN 0.415 nan 8.380 nan 0.000 0.579 148 Y N -0.825 119.349 120.300 -0.209 0.000 2.609 148 Y HA 0.576 5.126 4.550 -0.001 0.000 0.342 148 Y C -2.248 173.725 175.900 0.122 0.000 1.058 148 Y CA -1.986 56.111 58.100 -0.005 0.000 1.055 148 Y CB 1.363 39.794 38.460 -0.048 0.000 1.292 148 Y HN -0.265 nan 8.280 nan 0.000 0.476 149 P HA 0.141 nan 4.420 nan 0.000 0.274 149 P C -2.620 174.764 177.300 0.139 0.000 1.246 149 P CA -1.180 62.008 63.100 0.147 0.000 0.795 149 P CB 0.105 31.844 31.700 0.065 0.000 1.006 150 P HA 0.208 nan 4.420 nan 0.000 0.277 150 P C -0.999 176.349 177.300 0.080 0.000 1.240 150 P CA 0.292 63.431 63.100 0.064 0.000 0.798 150 P CB 0.722 32.450 31.700 0.045 0.000 0.979 151 L N 1.743 122.980 121.223 0.023 0.000 2.362 151 L HA 0.576 4.916 4.340 -0.001 0.000 0.271 151 L C 0.686 177.535 176.870 -0.036 0.000 1.002 151 L CA -0.928 53.893 54.840 -0.032 0.000 0.818 151 L CB 2.430 44.441 42.059 -0.080 0.000 1.298 151 L HN 0.337 nan 8.230 nan 0.000 0.420 152 R N 2.965 123.433 120.500 -0.053 0.000 2.265 152 R HA 0.616 4.956 4.340 -0.001 0.000 0.328 152 R C -1.470 174.799 176.300 -0.052 0.000 0.969 152 R CA -0.515 55.565 56.100 -0.034 0.000 0.832 152 R CB 0.833 31.122 30.300 -0.018 0.000 1.139 152 R HN 0.580 nan 8.270 nan 0.000 0.457 153 L N 4.951 126.152 121.223 -0.036 0.000 2.272 153 L HA 0.354 4.694 4.340 -0.001 0.000 0.289 153 L C 0.469 177.335 176.870 -0.006 0.000 1.032 153 L CA -0.302 54.519 54.840 -0.032 0.000 0.810 153 L CB 1.871 43.912 42.059 -0.031 0.000 1.205 153 L HN 0.674 nan 8.230 nan 0.000 0.422 154 Q N 2.453 122.251 119.800 -0.002 0.000 2.157 154 Q HA 0.316 4.656 4.340 -0.001 0.000 0.229 154 Q C 0.733 176.752 176.000 0.032 0.000 0.827 154 Q CA 0.023 55.834 55.803 0.015 0.000 1.055 154 Q CB 1.368 30.109 28.738 0.006 0.000 1.157 154 Q HN 0.963 nan 8.270 nan 0.000 0.482 155 G N -0.010 108.816 108.800 0.043 0.000 2.693 155 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.226 155 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.226 155 G C 0.514 175.460 174.900 0.076 0.000 1.354 155 G CA -0.278 44.865 45.100 0.073 0.000 0.873 155 G HN 0.739 nan 8.290 nan 0.000 0.562 156 G N -2.147 106.709 108.800 0.092 0.000 2.179 156 G HA2 0.087 4.047 3.960 -0.001 0.000 0.220 156 G HA3 0.087 4.047 3.960 -0.001 0.000 0.220 156 G C 0.499 175.449 174.900 0.083 0.000 0.990 156 G CA 0.541 45.683 45.100 0.070 0.000 0.646 156 G HN 2.012 nan 8.290 nan 0.000 0.517 157 F N 3.424 123.379 119.950 0.008 0.000 2.494 157 F HA 0.468 4.994 4.527 -0.001 0.000 0.369 157 F C 1.674 177.481 175.800 0.012 0.000 1.098 157 F CA 1.216 59.219 58.000 0.006 0.000 1.154 157 F CB 1.075 40.077 39.000 0.003 0.000 1.103 157 F HN 0.127 nan 8.300 nan 0.000 0.549 158 T N 1.781 116.069 114.554 -0.444 0.000 2.971 158 T HA 0.596 4.945 4.350 -0.001 0.000 0.252 158 T C 0.878 175.345 174.700 -0.388 0.000 1.022 158 T CA 0.198 62.135 62.100 -0.272 0.000 0.980 158 T CB -0.089 68.679 68.868 -0.166 0.000 1.044 158 T HN 1.133 nan 8.240 nan 0.000 0.501 159 G N -0.030 108.254 108.800 -0.860 0.000 2.337 159 G HA2 0.431 4.390 3.960 -0.001 0.000 0.197 159 G HA3 0.431 4.390 3.960 -0.001 0.000 0.197 159 G C 0.142 174.837 174.900 -0.342 0.000 1.238 159 G CA -0.171 44.615 45.100 -0.522 0.000 1.119 159 G HN 1.784 nan 8.290 nan 0.000 0.514 160 G N -0.885 107.831 108.800 -0.141 0.000 2.472 160 G HA2 0.092 4.051 3.960 -0.001 0.000 0.205 160 G HA3 0.092 4.051 3.960 -0.001 0.000 0.205 160 G C -0.306 174.577 174.900 -0.027 0.000 1.270 160 G CA 0.296 45.345 45.100 -0.084 0.000 0.974 160 G HN 1.537 nan 8.290 nan 0.000 0.542 161 N N -0.201 118.490 118.700 -0.015 0.000 2.408 161 N HA 0.460 5.200 4.740 -0.001 0.000 0.257 161 N C -0.599 174.930 175.510 0.033 0.000 1.064 161 N CA -0.310 52.751 53.050 0.018 0.000 0.952 161 N CB 1.675 40.170 38.487 0.014 0.000 1.093 161 N HN 0.449 nan 8.380 nan 0.000 0.490 162 V N 2.655 122.612 119.914 0.071 0.000 2.487 162 V HA 0.253 4.372 4.120 -0.001 0.000 0.298 162 V C -0.535 175.617 176.094 0.096 0.000 1.028 162 V CA -0.854 61.504 62.300 0.098 0.000 0.860 162 V CB 1.828 33.753 31.823 0.170 0.000 0.991 162 V HN 0.597 nan 8.190 nan 0.000 0.427 163 D N 2.601 123.046 120.400 0.076 0.000 2.181 163 D HA 0.644 5.284 4.640 -0.001 0.000 0.248 163 D C -0.780 175.560 176.300 0.067 0.000 1.020 163 D CA -0.094 53.947 54.000 0.069 0.000 0.891 163 D CB 2.684 43.511 40.800 0.043 0.000 1.187 163 D HN 0.337 nan 8.370 nan 0.000 0.443 164 V N 1.399 121.356 119.914 0.071 0.000 2.851 164 V HA 0.171 4.291 4.120 -0.001 0.000 0.307 164 V C -1.430 174.691 176.094 0.044 0.000 1.129 164 V CA -0.813 61.526 62.300 0.064 0.000 0.932 164 V CB 2.361 34.245 31.823 0.103 0.000 1.024 164 V HN 0.431 nan 8.190 nan 0.000 0.426 165 D N 3.955 124.333 120.400 -0.038 0.000 2.317 165 D HA 0.394 5.033 4.640 -0.001 0.000 0.252 165 D C 0.739 177.081 176.300 0.071 0.000 1.174 165 D CA 0.696 54.615 54.000 -0.135 0.000 0.866 165 D CB 1.894 42.284 40.800 -0.683 0.000 1.127 165 D HN 0.785 nan 8.370 nan 0.000 0.467 166 G N 1.607 110.467 108.800 0.101 0.000 3.393 166 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.255 166 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.255 166 G C 1.201 176.191 174.900 0.150 0.000 1.097 166 G CA 0.238 45.434 45.100 0.161 0.000 0.780 166 G HN 0.467 nan 8.290 nan 0.000 0.540 167 S N -0.620 115.167 115.700 0.144 0.000 2.489 167 S HA 0.046 4.515 4.470 -0.001 0.000 0.228 167 S C 1.825 176.551 174.600 0.209 0.000 0.995 167 S CA 0.908 59.196 58.200 0.146 0.000 0.934 167 S CB 0.259 63.518 63.200 0.099 0.000 0.771 167 S HN 0.027 nan 8.310 nan 0.000 0.522 168 V N -0.067 120.028 119.914 0.301 0.000 2.908 168 V HA 0.372 4.492 4.120 -0.001 0.000 0.240 168 V C 0.875 177.026 176.094 0.095 0.000 1.117 168 V CA 0.826 63.304 62.300 0.295 0.000 1.133 168 V CB 0.650 32.722 31.823 0.415 0.000 0.857 168 V HN 0.537 nan 8.190 nan 0.000 0.478 169 S N -0.840 114.810 115.700 -0.084 0.000 2.536 169 S HA 0.322 4.792 4.470 -0.001 0.000 0.271 169 S C 0.828 175.199 174.600 -0.383 0.000 1.134 169 S CA 0.159 58.104 58.200 -0.425 0.000 0.897 169 S CB 2.037 64.623 63.200 -1.024 0.000 1.094 169 S HN 0.380 nan 8.310 nan 0.000 0.473 170 S N 3.342 118.897 115.700 -0.242 0.000 2.489 170 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 170 S C 1.318 175.810 174.600 -0.181 0.000 0.995 170 S CA 0.383 58.513 58.200 -0.116 0.000 0.934 170 S CB -0.388 62.813 63.200 0.001 0.000 0.771 170 S HN 0.786 nan 8.310 nan 0.000 0.522 171 Q N -0.065 119.518 119.800 -0.361 0.000 2.291 171 Q HA -0.033 4.307 4.340 -0.001 0.000 0.206 171 Q C 1.256 177.193 176.000 -0.105 0.000 0.976 171 Q CA 1.174 56.817 55.803 -0.267 0.000 0.875 171 Q CB -0.368 28.183 28.738 -0.312 0.000 0.927 171 Q HN 0.638 nan 8.270 nan 0.000 0.450 172 F N 0.263 120.206 119.950 -0.011 0.000 2.128 172 F HA -0.150 4.377 4.527 -0.001 0.000 0.295 172 F C 2.063 177.843 175.800 -0.035 0.000 1.100 172 F CA 0.447 58.441 58.000 -0.010 0.000 1.260 172 F CB -1.035 37.990 39.000 0.042 0.000 1.009 172 F HN 0.079 nan 8.300 nan 0.000 0.476 173 L N -0.072 121.231 121.223 0.133 0.000 2.046 173 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 173 L C 2.246 179.071 176.870 -0.075 0.000 1.077 173 L CA 2.024 56.863 54.840 -0.002 0.000 0.747 173 L CB -1.375 40.662 42.059 -0.038 0.000 0.896 173 L HN 0.119 nan 8.230 nan 0.000 0.432 174 T N -0.037 114.486 114.554 -0.053 0.000 2.665 174 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 174 T C 1.893 176.557 174.700 -0.061 0.000 1.035 174 T CA 1.628 63.692 62.100 -0.059 0.000 1.151 174 T CB -0.534 68.311 68.868 -0.038 0.000 0.862 174 T HN 0.577 nan 8.240 nan 0.000 0.438 175 A N 0.886 123.684 122.820 -0.037 0.000 1.902 175 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 175 A C 2.304 179.830 177.584 -0.097 0.000 1.181 175 A CA 1.313 53.317 52.037 -0.055 0.000 0.623 175 A CB -0.811 18.180 19.000 -0.015 0.000 0.818 175 A HN 0.500 nan 8.150 nan 0.000 0.443 176 L N -0.780 120.389 121.223 -0.091 0.000 2.056 176 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 176 L C 2.560 179.369 176.870 -0.102 0.000 1.078 176 L CA 0.966 55.727 54.840 -0.131 0.000 0.749 176 L CB -0.518 41.499 42.059 -0.071 0.000 0.901 176 L HN 0.365 nan 8.230 nan 0.000 0.433 177 L N -0.931 120.229 121.223 -0.104 0.000 2.046 177 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 177 L C 2.594 179.462 176.870 -0.003 0.000 1.077 177 L CA 1.425 56.216 54.840 -0.081 0.000 0.747 177 L CB -0.353 41.618 42.059 -0.146 0.000 0.896 177 L HN 0.313 nan 8.230 nan 0.000 0.432 178 M N -1.496 118.095 119.600 -0.015 0.000 2.319 178 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 178 M C 2.062 178.419 176.300 0.095 0.000 1.068 178 M CA 1.455 56.781 55.300 0.043 0.000 1.118 178 M CB -0.405 32.152 32.600 -0.070 0.000 1.395 178 M HN 0.168 nan 8.290 nan 0.000 0.435 179 T N 0.482 115.025 114.554 -0.018 0.000 2.939 179 T HA 0.109 4.459 4.350 -0.001 0.000 0.254 179 T C 2.022 176.719 174.700 -0.005 0.000 1.041 179 T CA 1.128 63.195 62.100 -0.056 0.000 1.142 179 T CB -0.196 68.525 68.868 -0.246 0.000 0.874 179 T HN 0.430 nan 8.240 nan 0.000 0.452 180 A N 2.405 125.228 122.820 0.006 0.000 1.917 180 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 180 A C 0.046 177.698 177.584 0.113 0.000 1.182 180 A CA 1.519 53.642 52.037 0.144 0.000 0.633 180 A CB -1.682 17.412 19.000 0.156 0.000 0.819 180 A HN 0.370 nan 8.150 nan 0.000 0.448 181 P HA -0.113 nan 4.420 nan 0.000 0.219 181 P C 0.914 178.186 177.300 -0.046 0.000 1.146 181 P CA 0.770 63.848 63.100 -0.036 0.000 0.808 181 P CB -0.010 31.592 31.700 -0.163 0.000 0.779 182 L N -1.993 119.228 121.223 -0.004 0.000 2.558 182 L HA 0.195 4.534 4.340 -0.001 0.000 0.225 182 L C 1.176 178.094 176.870 0.080 0.000 1.128 182 L CA -0.334 54.520 54.840 0.024 0.000 0.868 182 L CB -1.513 40.578 42.059 0.053 0.000 1.006 182 L HN -0.184 nan 8.230 nan 0.000 0.454 183 A N 0.638 123.534 122.820 0.128 0.000 2.407 183 A HA 0.381 4.700 4.320 -0.001 0.000 0.248 183 A C -1.180 176.449 177.584 0.076 0.000 1.082 183 A CA -0.767 51.367 52.037 0.161 0.000 0.785 183 A CB -0.123 19.041 19.000 0.272 0.000 1.020 183 A HN 0.097 nan 8.150 nan 0.000 0.489 184 P HA -0.080 nan 4.420 nan 0.000 0.219 184 P C 0.145 177.447 177.300 0.004 0.000 1.150 184 P CA 1.125 64.238 63.100 0.022 0.000 0.814 184 P CB 0.224 31.933 31.700 0.015 0.000 0.787 185 E N 0.195 120.387 120.200 -0.013 0.000 2.227 185 E HA 0.228 4.578 4.350 -0.001 0.000 0.268 185 E C -0.381 176.215 176.600 -0.006 0.000 0.990 185 E CA -1.001 55.385 56.400 -0.023 0.000 0.856 185 E CB 0.684 30.351 29.700 -0.055 0.000 1.159 185 E HN -0.013 nan 8.360 nan 0.000 0.401 186 D N 1.109 121.508 120.400 -0.001 0.000 2.382 186 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 186 D C -0.529 175.784 176.300 0.021 0.000 1.146 186 D CA 0.511 54.521 54.000 0.017 0.000 0.897 186 D CB 0.915 41.723 40.800 0.013 0.000 1.197 186 D HN 0.170 nan 8.370 nan 0.000 0.432 187 T N 0.262 114.850 114.554 0.056 0.000 2.893 187 T HA 0.454 4.804 4.350 -0.001 0.000 0.293 187 T C -0.519 174.236 174.700 0.091 0.000 1.027 187 T CA -0.668 61.479 62.100 0.078 0.000 0.988 187 T CB 1.698 70.661 68.868 0.159 0.000 1.043 187 T HN -0.019 nan 8.240 nan 0.000 0.461 188 V N 4.031 123.997 119.914 0.087 0.000 2.350 188 V HA 0.456 4.576 4.120 -0.001 0.000 0.285 188 V C -0.336 175.834 176.094 0.126 0.000 1.014 188 V CA -0.736 61.622 62.300 0.098 0.000 0.831 188 V CB 1.102 32.964 31.823 0.065 0.000 1.000 188 V HN 0.786 nan 8.190 nan 0.000 0.433 189 I N 5.707 126.384 120.570 0.178 0.000 2.304 189 I HA 0.463 4.633 4.170 -0.001 0.000 0.291 189 I C 0.409 176.662 176.117 0.227 0.000 1.018 189 I CA -0.185 61.234 61.300 0.199 0.000 1.260 189 I CB 0.739 38.861 38.000 0.204 0.000 1.390 189 I HN 0.430 nan 8.210 nan 0.000 0.475 190 R N 7.323 127.921 120.500 0.162 0.000 2.338 190 R HA 0.425 4.764 4.340 -0.001 0.000 0.317 190 R C -0.825 175.564 176.300 0.148 0.000 0.968 190 R CA -0.811 55.374 56.100 0.142 0.000 0.849 190 R CB 1.148 31.501 30.300 0.089 0.000 1.128 190 R HN 0.462 nan 8.270 nan 0.000 0.448 191 I N 5.739 126.414 120.570 0.176 0.000 2.416 191 I HA 0.040 4.209 4.170 -0.001 0.000 0.288 191 I C 1.536 177.713 176.117 0.100 0.000 1.051 191 I CA 0.119 61.517 61.300 0.163 0.000 1.375 191 I CB 1.104 39.237 38.000 0.222 0.000 1.407 191 I HN 0.576 nan 8.210 nan 0.000 0.516 192 K N 3.973 124.412 120.400 0.066 0.000 2.002 192 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 192 K C 1.328 177.949 176.600 0.034 0.000 1.048 192 K CA 1.538 57.845 56.287 0.034 0.000 0.930 192 K CB 0.145 32.642 32.500 -0.004 0.000 0.714 192 K HN 0.893 nan 8.250 nan 0.000 0.438 193 G N 0.011 108.835 108.800 0.041 0.000 3.341 193 G HA2 0.062 4.022 3.960 -0.001 0.000 0.186 193 G HA3 0.062 4.022 3.960 -0.001 0.000 0.186 193 G C -1.028 173.907 174.900 0.060 0.000 1.430 193 G CA -0.452 44.673 45.100 0.041 0.000 0.961 193 G HN -0.007 nan 8.290 nan 0.000 0.767 194 D N 0.314 120.747 120.400 0.056 0.000 2.358 194 D HA 0.492 5.131 4.640 -0.001 0.000 0.244 194 D C -0.706 175.649 176.300 0.091 0.000 1.163 194 D CA 0.096 54.136 54.000 0.067 0.000 0.945 194 D CB 2.231 43.066 40.800 0.058 0.000 1.152 194 D HN 0.177 nan 8.370 nan 0.000 0.451 195 L N 1.792 123.072 121.223 0.096 0.000 2.372 195 L HA 0.303 4.642 4.340 -0.001 0.000 0.274 195 L C -0.631 176.295 176.870 0.093 0.000 0.988 195 L CA -0.796 54.112 54.840 0.114 0.000 0.833 195 L CB 1.355 43.505 42.059 0.153 0.000 1.236 195 L HN 0.206 nan 8.230 nan 0.000 0.410 196 V N 1.720 121.693 119.914 0.098 0.000 2.997 196 V HA 0.641 4.761 4.120 -0.001 0.000 0.311 196 V C 0.794 176.952 176.094 0.106 0.000 1.066 196 V CA -0.072 62.287 62.300 0.098 0.000 1.039 196 V CB 1.164 33.050 31.823 0.106 0.000 1.081 196 V HN 0.925 nan 8.190 nan 0.000 0.467 197 S N -0.203 115.579 115.700 0.137 0.000 3.549 197 S HA -0.234 4.236 4.470 -0.001 0.000 0.366 197 S C 1.250 175.989 174.600 0.232 0.000 1.012 197 S CA 1.335 59.669 58.200 0.225 0.000 1.141 197 S CB -1.544 61.773 63.200 0.196 0.000 0.910 197 S HN 1.100 nan 8.310 nan 0.000 0.471 198 K N 1.450 121.924 120.400 0.123 0.000 2.113 198 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 198 K C -1.065 175.570 176.600 0.060 0.000 1.047 198 K CA 1.812 58.130 56.287 0.051 0.000 0.928 198 K CB -0.512 31.924 32.500 -0.107 0.000 0.716 198 K HN 0.380 nan 8.250 nan 0.000 0.446 199 P HA -0.139 nan 4.420 nan 0.000 0.219 199 P C 0.307 177.560 177.300 -0.079 0.000 1.146 199 P CA 1.136 64.204 63.100 -0.053 0.000 0.808 199 P CB -0.036 31.582 31.700 -0.137 0.000 0.779 200 Y N -1.303 119.026 120.300 0.047 0.000 2.421 200 Y HA -0.109 4.440 4.550 -0.001 0.000 0.292 200 Y C 2.180 178.108 175.900 0.047 0.000 1.136 200 Y CA 0.434 58.555 58.100 0.035 0.000 1.255 200 Y CB -0.685 37.779 38.460 0.007 0.000 0.991 200 Y HN -0.074 nan 8.280 nan 0.000 0.552 201 I N -0.116 120.579 120.570 0.208 0.000 2.353 201 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 201 I C 1.592 177.820 176.117 0.185 0.000 1.119 201 I CA 1.244 62.653 61.300 0.181 0.000 1.417 201 I CB -1.011 37.150 38.000 0.269 0.000 1.078 201 I HN 0.235 nan 8.210 nan 0.000 0.421 202 D N 0.930 121.445 120.400 0.193 0.000 2.144 202 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 202 D C 2.373 178.736 176.300 0.106 0.000 0.984 202 D CA 1.003 55.102 54.000 0.164 0.000 0.834 202 D CB 0.008 40.890 40.800 0.137 0.000 0.955 202 D HN 0.318 nan 8.370 nan 0.000 0.465 203 I N 0.870 121.489 120.570 0.081 0.000 2.179 203 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 203 I C 2.300 178.467 176.117 0.083 0.000 1.088 203 I CA 1.084 62.429 61.300 0.075 0.000 1.357 203 I CB -0.489 37.555 38.000 0.074 0.000 1.051 203 I HN -0.026 nan 8.210 nan 0.000 0.409 204 T N 1.584 116.187 114.554 0.082 0.000 2.684 204 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 204 T C 1.955 176.689 174.700 0.057 0.000 1.036 204 T CA 1.395 63.524 62.100 0.048 0.000 1.148 204 T CB -0.398 68.486 68.868 0.026 0.000 0.863 204 T HN 0.244 nan 8.240 nan 0.000 0.436 205 L N 1.355 122.626 121.223 0.079 0.000 2.131 205 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 205 L C 2.762 179.691 176.870 0.097 0.000 1.092 205 L CA 0.904 55.799 54.840 0.091 0.000 0.759 205 L CB -0.607 41.516 42.059 0.107 0.000 0.903 205 L HN 0.298 nan 8.230 nan 0.000 0.435 206 N N 0.620 119.378 118.700 0.097 0.000 2.106 206 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 206 N C 1.871 177.451 175.510 0.117 0.000 1.029 206 N CA 1.312 54.424 53.050 0.103 0.000 0.848 206 N CB 0.042 38.590 38.487 0.102 0.000 1.007 206 N HN 0.181 nan 8.380 nan 0.000 0.423 207 L N 0.983 122.269 121.223 0.106 0.000 2.046 207 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 207 L C 2.492 179.458 176.870 0.160 0.000 1.077 207 L CA 1.109 56.012 54.840 0.105 0.000 0.747 207 L CB -1.000 41.074 42.059 0.024 0.000 0.896 207 L HN 0.285 nan 8.230 nan 0.000 0.432 208 M N -0.622 119.053 119.600 0.125 0.000 2.108 208 M HA -0.268 4.212 4.480 -0.001 0.000 0.261 208 M C 2.250 178.709 176.300 0.264 0.000 1.066 208 M CA 1.697 57.130 55.300 0.220 0.000 1.107 208 M CB -0.364 32.365 32.600 0.216 0.000 1.356 208 M HN 0.116 nan 8.290 nan 0.000 0.406 209 K N -0.247 120.256 120.400 0.170 0.000 2.097 209 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 209 K C 1.742 178.407 176.600 0.108 0.000 1.049 209 K CA 1.668 58.032 56.287 0.129 0.000 0.933 209 K CB -0.051 32.505 32.500 0.092 0.000 0.717 209 K HN 0.228 nan 8.250 nan 0.000 0.442 210 T N 0.362 114.972 114.554 0.092 0.000 2.759 210 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 210 T C 0.916 175.514 174.700 -0.170 0.000 1.042 210 T CA 1.225 63.304 62.100 -0.035 0.000 1.140 210 T CB -0.190 68.619 68.868 -0.099 0.000 0.864 210 T HN 0.177 nan 8.240 nan 0.000 0.455 211 F N 0.734 120.691 119.950 0.012 0.000 2.676 211 F HA 0.381 4.907 4.527 -0.001 0.000 0.300 211 F C 1.685 177.607 175.800 0.202 0.000 1.160 211 F CA -0.142 57.906 58.000 0.080 0.000 1.401 211 F CB -0.186 38.814 39.000 -0.001 0.000 1.037 211 F HN 0.262 nan 8.300 nan 0.000 0.522 212 G N 0.311 109.232 108.800 0.203 0.000 2.136 212 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.242 212 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.242 212 G C -0.368 174.597 174.900 0.108 0.000 0.989 212 G CA 0.046 45.227 45.100 0.136 0.000 0.682 212 G HN 0.184 nan 8.290 nan 0.000 0.522 213 V N 0.048 120.055 119.914 0.155 0.000 2.638 213 V HA 0.683 4.803 4.120 -0.001 0.000 0.306 213 V C -0.115 176.035 176.094 0.094 0.000 1.052 213 V CA -0.813 61.532 62.300 0.076 0.000 0.885 213 V CB 1.984 33.812 31.823 0.007 0.000 0.999 213 V HN 0.363 nan 8.190 nan 0.000 0.424 214 E N 3.277 123.508 120.200 0.053 0.000 2.312 214 E HA 0.763 5.113 4.350 -0.001 0.000 0.267 214 E C -1.313 175.316 176.600 0.048 0.000 0.894 214 E CA -0.734 55.699 56.400 0.056 0.000 0.773 214 E CB 2.992 32.716 29.700 0.039 0.000 1.241 214 E HN 0.643 nan 8.360 nan 0.000 0.432 215 I N -2.473 118.134 120.570 0.062 0.000 3.239 215 I HA 0.456 4.626 4.170 -0.001 0.000 0.314 215 I C -0.596 175.553 176.117 0.054 0.000 1.126 215 I CA -0.900 60.443 61.300 0.071 0.000 0.973 215 I CB 1.590 39.659 38.000 0.115 0.000 1.252 215 I HN 0.342 nan 8.210 nan 0.000 0.463 216 E N 2.132 122.360 120.200 0.046 0.000 2.055 216 E HA 0.233 4.582 4.350 -0.001 0.000 0.274 216 E C -1.130 175.427 176.600 -0.072 0.000 0.949 216 E CA -0.478 55.913 56.400 -0.015 0.000 0.775 216 E CB 0.538 30.226 29.700 -0.019 0.000 1.097 216 E HN 0.598 nan 8.360 nan 0.000 0.404 217 N N 4.237 122.836 118.700 -0.169 0.000 2.420 217 N HA 0.032 4.771 4.740 -0.001 0.000 0.249 217 N C -1.160 174.049 175.510 -0.502 0.000 1.033 217 N CA -0.078 52.694 53.050 -0.463 0.000 0.944 217 N CB 0.867 39.089 38.487 -0.441 0.000 1.113 217 N HN 0.456 nan 8.380 nan 0.000 0.502 218 Q N 2.975 122.459 119.800 -0.527 0.000 2.569 218 Q HA 0.159 4.499 4.340 -0.001 0.000 0.226 218 Q C -0.666 175.210 176.000 -0.206 0.000 1.136 218 Q CA -0.534 55.102 55.803 -0.278 0.000 0.947 218 Q CB -0.022 28.637 28.738 -0.131 0.000 1.218 218 Q HN 0.666 nan 8.270 nan 0.000 0.547 219 H N 0.049 118.970 119.070 -0.249 0.000 2.690 219 H HA -0.262 4.293 4.556 -0.001 0.000 0.309 219 H C -0.811 174.552 175.328 0.058 0.000 1.138 219 H CA 1.050 57.063 56.048 -0.059 0.000 1.142 219 H CB -2.230 27.533 29.762 0.002 0.000 1.410 219 H HN 0.773 nan 8.280 nan 0.000 0.409 220 Y N -2.999 117.165 120.300 -0.227 0.000 4.538 220 Y HA -0.393 4.156 4.550 -0.001 0.000 0.225 220 Y C 1.527 177.398 175.900 -0.049 0.000 1.074 220 Y CA 1.300 59.303 58.100 -0.161 0.000 1.942 220 Y CB -1.400 37.126 38.460 0.110 0.000 1.618 220 Y HN 0.533 nan 8.280 nan 0.000 0.642 221 Q N -0.150 119.633 119.800 -0.028 0.000 2.396 221 Q HA 0.161 4.500 4.340 -0.001 0.000 0.220 221 Q C 0.651 176.666 176.000 0.026 0.000 0.900 221 Q CA 0.842 56.678 55.803 0.055 0.000 0.925 221 Q CB 0.959 29.724 28.738 0.045 0.000 1.065 221 Q HN 0.722 nan 8.270 nan 0.000 0.535 222 Q N -0.664 119.040 119.800 -0.160 0.000 2.386 222 Q HA 0.451 4.791 4.340 -0.001 0.000 0.274 222 Q C -1.828 173.987 176.000 -0.309 0.000 1.011 222 Q CA -0.323 55.440 55.803 -0.067 0.000 0.867 222 Q CB 1.575 30.302 28.738 -0.018 0.000 1.409 222 Q HN -0.072 nan 8.270 nan 0.000 0.395 223 F N 1.930 121.892 119.950 0.020 0.000 2.477 223 F HA 0.494 5.020 4.527 -0.001 0.000 0.335 223 F C -0.505 175.305 175.800 0.016 0.000 1.130 223 F CA -0.820 57.182 58.000 0.002 0.000 0.948 223 F CB 2.012 41.017 39.000 0.009 0.000 1.154 223 F HN 0.234 nan 8.300 nan 0.000 0.439 224 V N 4.699 124.693 119.914 0.135 0.000 2.350 224 V HA 0.522 4.642 4.120 -0.001 0.000 0.276 224 V C -0.339 175.813 176.094 0.097 0.000 1.028 224 V CA -0.701 61.655 62.300 0.093 0.000 0.860 224 V CB 1.320 33.167 31.823 0.040 0.000 0.990 224 V HN 0.517 nan 8.190 nan 0.000 0.453 225 V N 5.169 125.140 119.914 0.095 0.000 2.495 225 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 225 V C -0.024 176.102 176.094 0.053 0.000 1.031 225 V CA -1.136 61.211 62.300 0.079 0.000 0.871 225 V CB 1.873 33.753 31.823 0.095 0.000 0.988 225 V HN 0.794 nan 8.190 nan 0.000 0.432 226 K N 2.734 123.154 120.400 0.033 0.000 2.234 226 K HA 0.576 4.896 4.320 -0.001 0.000 0.282 226 K C 0.603 177.211 176.600 0.013 0.000 1.039 226 K CA -0.144 56.154 56.287 0.018 0.000 0.928 226 K CB 1.576 34.080 32.500 0.006 0.000 1.039 226 K HN 0.912 nan 8.250 nan 0.000 0.470 227 G N -0.001 108.809 108.800 0.016 0.000 2.563 227 G HA2 0.400 4.360 3.960 -0.001 0.000 0.283 227 G HA3 0.400 4.360 3.960 -0.001 0.000 0.283 227 G C 0.596 175.497 174.900 0.000 0.000 1.309 227 G CA -0.168 44.943 45.100 0.017 0.000 1.022 227 G HN 0.756 nan 8.290 nan 0.000 0.501 228 G N -1.684 107.118 108.800 0.004 0.000 2.160 228 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.251 228 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.251 228 G C 0.409 175.295 174.900 -0.024 0.000 1.008 228 G CA 0.874 45.972 45.100 -0.003 0.000 0.724 228 G HN 0.763 nan 8.290 nan 0.000 0.514 229 Q N -0.539 119.229 119.800 -0.053 0.000 2.171 229 Q HA 0.723 5.062 4.340 -0.001 0.000 0.217 229 Q C -0.157 175.774 176.000 -0.116 0.000 0.995 229 Q CA -0.197 55.547 55.803 -0.099 0.000 0.979 229 Q CB 1.325 29.971 28.738 -0.154 0.000 1.152 229 Q HN 0.257 nan 8.270 nan 0.000 0.525 230 S N -0.320 115.296 115.700 -0.140 0.000 2.548 230 S HA 0.414 4.883 4.470 -0.001 0.000 0.276 230 S C -1.572 172.982 174.600 -0.076 0.000 1.129 230 S CA -0.694 57.471 58.200 -0.058 0.000 0.931 230 S CB 0.631 63.832 63.200 0.002 0.000 1.068 230 S HN 0.326 nan 8.310 nan 0.000 0.480 231 Y N 1.885 122.287 120.300 0.169 0.000 2.304 231 Y HA 0.449 4.998 4.550 -0.001 0.000 0.327 231 Y C 0.829 176.875 175.900 0.243 0.000 1.209 231 Y CA -0.101 58.110 58.100 0.184 0.000 1.299 231 Y CB 0.693 39.239 38.460 0.143 0.000 1.249 231 Y HN 0.393 nan 8.280 nan 0.000 0.519 232 Q N 1.002 121.040 119.800 0.396 0.000 2.356 232 Q HA 0.241 4.580 4.340 -0.001 0.000 0.270 232 Q C -0.518 175.604 176.000 0.204 0.000 1.058 232 Q CA -0.832 55.125 55.803 0.258 0.000 0.802 232 Q CB 2.296 31.110 28.738 0.126 0.000 1.303 232 Q HN 0.701 nan 8.270 nan 0.000 0.444 233 S N 3.071 118.871 115.700 0.166 0.000 2.552 233 S HA 0.111 4.580 4.470 -0.001 0.000 0.289 233 S C -1.406 173.130 174.600 -0.107 0.000 1.304 233 S CA -0.541 57.692 58.200 0.055 0.000 1.063 233 S CB 0.356 63.608 63.200 0.086 0.000 0.848 233 S HN 0.414 nan 8.310 nan 0.000 0.499 234 P HA 0.270 nan 4.420 nan 0.000 0.261 234 P C 1.044 178.283 177.300 -0.103 0.000 1.268 234 P CA 0.648 63.594 63.100 -0.256 0.000 0.833 234 P CB -0.329 31.089 31.700 -0.470 0.000 1.231 235 G N 0.937 109.702 108.800 -0.057 0.000 2.728 235 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.269 235 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.269 235 G C -0.067 174.848 174.900 0.024 0.000 1.334 235 G CA 0.226 45.324 45.100 -0.002 0.000 0.974 235 G HN 0.520 nan 8.290 nan 0.000 0.550 236 T N -1.596 112.978 114.554 0.034 0.000 2.837 236 T HA 0.606 4.956 4.350 -0.001 0.000 0.285 236 T C -0.822 173.938 174.700 0.101 0.000 0.984 236 T CA 0.070 62.205 62.100 0.058 0.000 1.049 236 T CB 2.270 71.156 68.868 0.030 0.000 0.947 236 T HN 1.436 nan 8.240 nan 0.000 0.472 237 Y N 2.762 123.047 120.300 -0.025 0.000 2.386 237 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 237 Y C -1.474 174.427 175.900 0.002 0.000 1.002 237 Y CA -1.793 56.291 58.100 -0.026 0.000 1.068 237 Y CB 1.607 40.050 38.460 -0.029 0.000 1.203 237 Y HN 0.842 nan 8.280 nan 0.000 0.443 238 L N 7.330 128.209 121.223 -0.573 0.000 2.260 238 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 238 L C -1.199 175.335 176.870 -0.559 0.000 1.057 238 L CA -0.387 54.210 54.840 -0.404 0.000 0.811 238 L CB 0.781 42.681 42.059 -0.265 0.000 1.184 238 L HN 0.499 nan 8.230 nan 0.000 0.429 239 V N 5.540 125.319 119.914 -0.225 0.000 2.508 239 V HA 0.140 4.260 4.120 -0.001 0.000 0.281 239 V C 0.656 176.707 176.094 -0.072 0.000 1.041 239 V CA -0.513 61.746 62.300 -0.069 0.000 1.016 239 V CB 0.529 32.387 31.823 0.058 0.000 0.984 239 V HN 0.766 nan 8.190 nan 0.000 0.478 240 E N 2.796 122.970 120.200 -0.043 0.000 2.418 240 E HA 0.242 4.591 4.350 -0.001 0.000 0.261 240 E C 0.763 177.356 176.600 -0.012 0.000 1.070 240 E CA 0.201 56.586 56.400 -0.026 0.000 0.931 240 E CB 0.618 30.320 29.700 0.004 0.000 0.954 240 E HN 0.868 nan 8.360 nan 0.000 0.439 241 G N 1.391 110.184 108.800 -0.012 0.000 2.594 241 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.243 241 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.243 241 G C -0.267 174.625 174.900 -0.014 0.000 1.229 241 G CA -0.439 44.650 45.100 -0.018 0.000 0.843 241 G HN 0.502 nan 8.290 nan 0.000 0.578 242 D N 0.995 121.372 120.400 -0.038 0.000 2.338 242 D HA 0.283 4.922 4.640 -0.001 0.000 0.255 242 D C 1.296 177.585 176.300 -0.018 0.000 1.237 242 D CA 0.112 54.094 54.000 -0.030 0.000 0.883 242 D CB 1.352 42.112 40.800 -0.068 0.000 1.087 242 D HN 0.272 nan 8.370 nan 0.000 0.485 243 A N 3.171 125.984 122.820 -0.011 0.000 2.014 243 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 243 A C 2.200 179.721 177.584 -0.104 0.000 1.163 243 A CA 0.947 52.969 52.037 -0.026 0.000 0.652 243 A CB 0.074 19.073 19.000 -0.001 0.000 0.808 243 A HN 0.549 nan 8.150 nan 0.000 0.449 244 S N 0.134 115.776 115.700 -0.097 0.000 2.357 244 S HA -0.093 4.376 4.470 -0.001 0.000 0.221 244 S C 2.214 176.664 174.600 -0.250 0.000 1.031 244 S CA 1.356 59.441 58.200 -0.191 0.000 0.982 244 S CB -0.273 62.885 63.200 -0.070 0.000 0.853 244 S HN 0.618 nan 8.310 nan 0.000 0.458 245 S N 1.921 117.601 115.700 -0.033 0.000 2.399 245 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 245 S C 2.162 176.829 174.600 0.111 0.000 1.022 245 S CA 0.905 59.210 58.200 0.176 0.000 0.983 245 S CB -0.432 62.801 63.200 0.056 0.000 0.803 245 S HN 0.600 nan 8.310 nan 0.000 0.480 246 A N 1.812 124.636 122.820 0.007 0.000 2.015 246 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 246 A C 2.316 179.808 177.584 -0.155 0.000 1.163 246 A CA 1.685 53.767 52.037 0.075 0.000 0.646 246 A CB -0.882 18.150 19.000 0.054 0.000 0.806 246 A HN 0.621 nan 8.150 nan 0.000 0.448 247 S N -0.674 114.686 115.700 -0.565 0.000 2.383 247 S HA -0.262 4.208 4.470 -0.001 0.000 0.229 247 S C 1.822 175.968 174.600 -0.757 0.000 1.030 247 S CA 1.654 59.227 58.200 -1.045 0.000 1.002 247 S CB -0.937 61.143 63.200 -1.868 0.000 0.829 247 S HN 0.577 nan 8.310 nan 0.000 0.467 248 Y N 1.190 121.228 120.300 -0.437 0.000 2.181 248 Y HA 0.056 4.606 4.550 -0.001 0.000 0.288 248 Y C 2.164 177.908 175.900 -0.260 0.000 1.146 248 Y CA 0.830 58.690 58.100 -0.401 0.000 1.164 248 Y CB -0.997 37.131 38.460 -0.554 0.000 0.982 248 Y HN 0.260 nan 8.280 nan 0.000 0.515 249 F N -0.923 119.138 119.950 0.185 0.000 2.234 249 F HA -0.059 4.468 4.527 -0.001 0.000 0.296 249 F C 2.090 177.935 175.800 0.074 0.000 1.089 249 F CA 0.655 58.724 58.000 0.115 0.000 1.343 249 F CB -1.169 37.894 39.000 0.104 0.000 1.040 249 F HN -0.035 nan 8.300 nan 0.000 0.498 250 L N -0.331 121.026 121.223 0.224 0.000 2.056 250 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 250 L C 2.719 179.693 176.870 0.173 0.000 1.078 250 L CA 1.120 56.067 54.840 0.178 0.000 0.749 250 L CB -1.068 41.112 42.059 0.201 0.000 0.901 250 L HN 0.136 nan 8.230 nan 0.000 0.433 251 A N 0.234 123.195 122.820 0.234 0.000 1.902 251 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 251 A C 2.560 180.190 177.584 0.076 0.000 1.181 251 A CA 1.697 53.848 52.037 0.189 0.000 0.623 251 A CB -0.705 18.445 19.000 0.249 0.000 0.818 251 A HN 0.392 nan 8.150 nan 0.000 0.443 252 A N -0.099 122.771 122.820 0.084 0.000 1.908 252 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 252 A C 2.484 180.068 177.584 -0.001 0.000 1.181 252 A CA 2.268 54.326 52.037 0.035 0.000 0.627 252 A CB -0.969 18.095 19.000 0.108 0.000 0.818 252 A HN 1.090 nan 8.150 nan 0.000 0.445 253 A N -0.390 122.450 122.820 0.033 0.000 1.930 253 A HA 0.240 4.559 4.320 -0.001 0.000 0.217 253 A C 2.457 180.029 177.584 -0.021 0.000 1.175 253 A CA 1.799 53.839 52.037 0.004 0.000 0.627 253 A CB -0.892 18.118 19.000 0.017 0.000 0.815 253 A HN 1.067 nan 8.150 nan 0.000 0.443 254 A N -0.289 122.522 122.820 -0.015 0.000 1.972 254 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 254 A C 2.042 179.595 177.584 -0.052 0.000 1.169 254 A CA 1.503 53.523 52.037 -0.030 0.000 0.635 254 A CB -0.484 18.499 19.000 -0.028 0.000 0.810 254 A HN 0.510 nan 8.150 nan 0.000 0.446 255 I N -2.376 118.134 120.570 -0.100 0.000 2.494 255 I HA 0.019 4.189 4.170 -0.001 0.000 0.250 255 I C 1.704 177.700 176.117 -0.202 0.000 1.112 255 I CA 1.196 62.368 61.300 -0.214 0.000 1.438 255 I CB 0.218 37.933 38.000 -0.474 0.000 1.111 255 I HN 0.057 nan 8.210 nan 0.000 0.431 256 K N 0.593 120.900 120.400 -0.154 0.000 2.644 256 K HA 0.305 4.625 4.320 -0.001 0.000 0.198 256 K C 0.105 176.670 176.600 -0.058 0.000 1.113 256 K CA -0.121 56.099 56.287 -0.112 0.000 1.073 256 K CB 0.706 33.124 32.500 -0.137 0.000 0.811 256 K HN 0.148 nan 8.250 nan 0.000 0.508 257 G N -0.638 108.136 108.800 -0.044 0.000 2.563 257 G HA2 0.532 4.492 3.960 -0.001 0.000 0.283 257 G HA3 0.532 4.492 3.960 -0.001 0.000 0.283 257 G C 0.121 175.007 174.900 -0.024 0.000 1.309 257 G CA 0.004 45.087 45.100 -0.028 0.000 1.022 257 G HN 0.426 nan 8.290 nan 0.000 0.501 258 G N -2.065 106.723 108.800 -0.020 0.000 2.814 258 G HA2 0.206 4.165 3.960 -0.001 0.000 0.677 258 G HA3 0.206 4.165 3.960 -0.001 0.000 0.677 258 G C -0.312 174.575 174.900 -0.021 0.000 1.429 258 G CA -0.017 45.070 45.100 -0.021 0.000 0.868 258 G HN 1.220 nan 8.290 nan 0.000 0.553 259 T N 0.113 114.652 114.554 -0.025 0.000 2.841 259 T HA 0.590 4.940 4.350 -0.001 0.000 0.285 259 T C -0.195 174.487 174.700 -0.030 0.000 0.991 259 T CA -0.386 61.697 62.100 -0.028 0.000 0.966 259 T CB 1.928 70.773 68.868 -0.038 0.000 0.962 259 T HN 1.032 nan 8.240 nan 0.000 0.438 260 V N 3.914 123.817 119.914 -0.017 0.000 2.448 260 V HA 0.519 4.639 4.120 -0.001 0.000 0.295 260 V C -0.011 176.074 176.094 -0.015 0.000 1.025 260 V CA -0.867 61.426 62.300 -0.012 0.000 0.859 260 V CB 1.764 33.608 31.823 0.036 0.000 0.988 260 V HN 0.717 nan 8.190 nan 0.000 0.431 261 K N 4.405 124.779 120.400 -0.044 0.000 2.206 261 K HA 0.735 5.054 4.320 -0.001 0.000 0.264 261 K C -0.884 175.708 176.600 -0.014 0.000 0.967 261 K CA -0.525 55.736 56.287 -0.042 0.000 0.844 261 K CB 1.904 34.322 32.500 -0.136 0.000 1.099 261 K HN 0.601 nan 8.250 nan 0.000 0.441 262 V N 0.712 120.653 119.914 0.044 0.000 2.459 262 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 262 V C -0.198 175.946 176.094 0.083 0.000 1.029 262 V CA -0.622 61.711 62.300 0.054 0.000 0.874 262 V CB 1.044 32.930 31.823 0.106 0.000 0.985 262 V HN 0.888 nan 8.190 nan 0.000 0.438 263 T N 0.585 115.172 114.554 0.055 0.000 2.925 263 T HA 0.811 5.160 4.350 -0.001 0.000 0.285 263 T C 0.916 175.647 174.700 0.050 0.000 1.021 263 T CA 0.113 62.260 62.100 0.078 0.000 1.042 263 T CB 1.356 70.256 68.868 0.053 0.000 1.037 263 T HN 2.414 nan 8.240 nan 0.000 0.481 264 G N 1.152 109.983 108.800 0.052 0.000 2.231 264 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.206 264 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.206 264 G C -0.034 174.882 174.900 0.026 0.000 0.996 264 G CA -0.070 45.045 45.100 0.024 0.000 0.645 264 G HN 1.507 nan 8.290 nan 0.000 0.498 265 I N -2.486 118.113 120.570 0.048 0.000 2.894 265 I HA 0.942 5.111 4.170 -0.001 0.000 0.302 265 I C 0.227 176.389 176.117 0.075 0.000 1.188 265 I CA -0.703 60.631 61.300 0.057 0.000 1.014 265 I CB 2.014 40.052 38.000 0.063 0.000 1.242 265 I HN 0.615 nan 8.210 nan 0.000 0.430 266 G N 3.325 112.186 108.800 0.101 0.000 2.731 266 G HA2 0.318 4.277 3.960 -0.001 0.000 0.309 266 G HA3 0.318 4.277 3.960 -0.001 0.000 0.309 266 G C 0.091 175.132 174.900 0.235 0.000 1.273 266 G CA -0.458 44.721 45.100 0.133 0.000 0.798 266 G HN 0.901 nan 8.290 nan 0.000 0.509 267 R N -0.435 120.181 120.500 0.193 0.000 2.193 267 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 267 R C 0.728 176.976 176.300 -0.088 0.000 1.110 267 R CA 1.564 57.641 56.100 -0.038 0.000 0.988 267 R CB -0.194 29.991 30.300 -0.192 0.000 0.871 267 R HN 0.331 nan 8.270 nan 0.000 0.458 268 N N 1.080 119.764 118.700 -0.026 0.000 2.336 268 N HA -0.037 4.702 4.740 -0.001 0.000 0.189 268 N C 0.085 175.594 175.510 -0.002 0.000 1.113 268 N CA 0.236 53.268 53.050 -0.029 0.000 0.858 268 N CB 0.561 39.034 38.487 -0.024 0.000 0.970 268 N HN 0.161 nan 8.380 nan 0.000 0.471 269 S N 1.419 117.136 115.700 0.027 0.000 2.558 269 S HA -0.024 4.446 4.470 -0.001 0.000 0.287 269 S C 1.564 176.179 174.600 0.025 0.000 1.321 269 S CA -0.335 57.887 58.200 0.037 0.000 1.048 269 S CB 0.488 63.730 63.200 0.069 0.000 0.844 269 S HN 0.310 nan 8.310 nan 0.000 0.512 270 M N 2.376 121.993 119.600 0.027 0.000 2.541 270 M HA 0.207 4.687 4.480 -0.001 0.000 0.252 270 M C 0.354 176.652 176.300 -0.003 0.000 1.125 270 M CA 0.377 55.691 55.300 0.024 0.000 1.091 270 M CB -0.196 32.433 32.600 0.048 0.000 1.420 270 M HN 0.552 nan 8.290 nan 0.000 0.486 271 Q N 1.546 121.342 119.800 -0.008 0.000 2.304 271 Q HA 0.285 4.624 4.340 -0.001 0.000 0.260 271 Q C 1.227 177.182 176.000 -0.075 0.000 0.965 271 Q CA 0.010 55.775 55.803 -0.063 0.000 0.898 271 Q CB 1.454 30.171 28.738 -0.036 0.000 1.196 271 Q HN 0.525 nan 8.270 nan 0.000 0.402 272 G N 2.629 111.321 108.800 -0.180 0.000 2.448 272 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 272 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 272 G C 0.577 175.452 174.900 -0.040 0.000 1.127 272 G CA 0.380 45.410 45.100 -0.116 0.000 0.766 272 G HN 0.583 nan 8.290 nan 0.000 0.552 273 D N 0.494 120.850 120.400 -0.073 0.000 2.378 273 D HA -0.076 4.563 4.640 -0.001 0.000 0.222 273 D C 2.555 178.914 176.300 0.098 0.000 0.980 273 D CA 0.283 54.283 54.000 0.001 0.000 0.907 273 D CB -0.154 40.612 40.800 -0.056 0.000 0.899 273 D HN 0.635 nan 8.370 nan 0.000 0.527 274 I N -2.028 118.618 120.570 0.126 0.000 2.756 274 I HA -0.095 4.075 4.170 -0.001 0.000 0.262 274 I C 1.568 177.885 176.117 0.334 0.000 1.225 274 I CA 0.704 62.150 61.300 0.243 0.000 1.472 274 I CB -0.111 38.085 38.000 0.327 0.000 1.094 274 I HN -0.202 nan 8.210 nan 0.000 0.454 275 R N 0.693 121.345 120.500 0.253 0.000 2.316 275 R HA -0.065 4.274 4.340 -0.001 0.000 0.202 275 R C 1.876 178.319 176.300 0.238 0.000 1.029 275 R CA 0.810 57.065 56.100 0.257 0.000 1.018 275 R CB -0.858 29.589 30.300 0.245 0.000 0.888 275 R HN 0.494 nan 8.270 nan 0.000 0.471 276 F N 1.792 121.781 119.950 0.064 0.000 2.171 276 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 276 F C 2.172 177.988 175.800 0.026 0.000 1.090 276 F CA 1.161 59.166 58.000 0.009 0.000 1.293 276 F CB -0.134 38.833 39.000 -0.056 0.000 1.013 276 F HN 0.014 nan 8.300 nan 0.000 0.486 277 A N 0.169 123.044 122.820 0.091 0.000 1.972 277 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 277 A C 1.901 179.469 177.584 -0.027 0.000 1.169 277 A CA 1.951 53.958 52.037 -0.050 0.000 0.635 277 A CB -0.947 17.980 19.000 -0.123 0.000 0.810 277 A HN 0.462 nan 8.150 nan 0.000 0.446 278 D N -0.203 120.259 120.400 0.103 0.000 2.178 278 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 278 D C 1.986 178.276 176.300 -0.017 0.000 0.980 278 D CA 1.337 55.393 54.000 0.094 0.000 0.842 278 D CB -0.412 40.465 40.800 0.127 0.000 0.948 278 D HN 0.285 nan 8.370 nan 0.000 0.472 279 V N 1.030 120.878 119.914 -0.110 0.000 2.379 279 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 279 V C 2.637 178.597 176.094 -0.224 0.000 1.044 279 V CA 0.934 63.137 62.300 -0.163 0.000 1.036 279 V CB -0.454 31.230 31.823 -0.231 0.000 0.664 279 V HN 0.191 nan 8.190 nan 0.000 0.453 280 L N -0.028 120.980 121.223 -0.359 0.000 2.083 280 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 280 L C 2.608 179.399 176.870 -0.131 0.000 1.083 280 L CA 2.009 56.685 54.840 -0.273 0.000 0.752 280 L CB -0.544 41.332 42.059 -0.306 0.000 0.899 280 L HN 0.450 nan 8.230 nan 0.000 0.433 281 E N 0.642 120.787 120.200 -0.091 0.000 2.072 281 E HA -0.226 4.124 4.350 -0.001 0.000 0.191 281 E C 2.105 178.691 176.600 -0.024 0.000 0.985 281 E CA 1.083 57.465 56.400 -0.031 0.000 0.801 281 E CB 0.164 29.875 29.700 0.018 0.000 0.750 281 E HN 0.386 nan 8.360 nan 0.000 0.452 282 K N -0.217 120.165 120.400 -0.030 0.000 2.209 282 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 282 K C 2.001 178.586 176.600 -0.024 0.000 1.048 282 K CA 1.278 57.553 56.287 -0.020 0.000 0.940 282 K CB -0.046 32.444 32.500 -0.017 0.000 0.729 282 K HN 0.275 nan 8.250 nan 0.000 0.451 283 M N -1.001 118.574 119.600 -0.041 0.000 2.558 283 M HA 0.024 4.503 4.480 -0.001 0.000 0.255 283 M C 0.997 177.287 176.300 -0.018 0.000 1.113 283 M CA 0.979 56.261 55.300 -0.030 0.000 1.097 283 M CB 0.699 33.273 32.600 -0.044 0.000 1.426 283 M HN 0.453 nan 8.290 nan 0.000 0.488 284 G N -0.090 108.697 108.800 -0.021 0.000 2.227 284 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.168 284 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.168 284 G C 0.064 174.956 174.900 -0.015 0.000 1.006 284 G CA -0.208 44.885 45.100 -0.011 0.000 0.684 284 G HN 0.593 nan 8.290 nan 0.000 0.489 285 A N 0.026 122.829 122.820 -0.028 0.000 2.271 285 A HA 0.818 5.137 4.320 -0.001 0.000 0.288 285 A C 0.448 178.018 177.584 -0.024 0.000 1.094 285 A CA 0.621 52.640 52.037 -0.031 0.000 0.828 285 A CB 0.687 19.657 19.000 -0.050 0.000 1.091 285 A HN 0.597 nan 8.150 nan 0.000 0.493 286 T N 1.863 116.404 114.554 -0.021 0.000 2.829 286 T HA 0.534 4.884 4.350 -0.001 0.000 0.282 286 T C -0.367 174.312 174.700 -0.034 0.000 0.990 286 T CA -0.066 62.027 62.100 -0.012 0.000 1.028 286 T CB 0.469 69.336 68.868 -0.002 0.000 0.951 286 T HN 0.365 nan 8.240 nan 0.000 0.460 287 I N 2.120 122.670 120.570 -0.033 0.000 2.509 287 I HA 0.425 4.595 4.170 -0.001 0.000 0.293 287 I C -0.319 175.744 176.117 -0.090 0.000 1.020 287 I CA -0.669 60.557 61.300 -0.122 0.000 1.088 287 I CB 1.627 39.520 38.000 -0.179 0.000 1.267 287 I HN 0.658 nan 8.210 nan 0.000 0.430 288 C N 5.027 124.240 119.300 -0.146 0.000 2.455 288 C HA 0.569 5.028 4.460 -0.001 0.000 0.320 288 C C -0.672 174.258 174.990 -0.101 0.000 1.226 288 C CA -0.709 58.317 59.018 0.013 0.000 1.569 288 C CB 1.040 28.864 27.740 0.140 0.000 2.200 288 C HN 0.727 nan 8.230 nan 0.000 0.491 289 W N 1.694 122.987 121.300 -0.012 0.000 2.573 289 W HA 0.628 5.288 4.660 -0.001 0.000 0.326 289 W C 0.443 176.685 176.519 -0.461 0.000 1.049 289 W CA 0.020 57.253 57.345 -0.186 0.000 1.220 289 W CB 1.607 30.997 29.460 -0.118 0.000 1.373 289 W HN 0.966 nan 8.180 nan 0.000 0.507 290 G N 0.701 109.109 108.800 -0.653 0.000 3.015 290 G HA2 0.204 4.164 3.960 -0.001 0.000 0.281 290 G HA3 0.204 4.164 3.960 -0.001 0.000 0.281 290 G C -0.641 174.044 174.900 -0.359 0.000 1.386 290 G CA -0.458 44.108 45.100 -0.891 0.000 0.959 290 G HN 0.404 nan 8.290 nan 0.000 0.522 291 D N -1.581 118.695 120.400 -0.207 0.000 2.149 291 D HA -0.015 4.625 4.640 -0.001 0.000 0.201 291 D C 0.769 177.040 176.300 -0.048 0.000 0.972 291 D CA 1.116 55.070 54.000 -0.077 0.000 0.835 291 D CB 0.404 41.188 40.800 -0.027 0.000 0.966 291 D HN 0.280 nan 8.370 nan 0.000 0.476 292 D N -1.563 118.817 120.400 -0.034 0.000 2.650 292 D HA 0.111 4.750 4.640 -0.001 0.000 0.265 292 D C -1.267 175.110 176.300 0.128 0.000 1.339 292 D CA -0.426 53.602 54.000 0.046 0.000 0.816 292 D CB 0.163 41.005 40.800 0.071 0.000 1.091 292 D HN 0.243 nan 8.370 nan 0.000 0.483 293 Y N -1.646 118.684 120.300 0.049 0.000 2.624 293 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 293 Y C -1.756 174.147 175.900 0.004 0.000 1.155 293 Y CA -1.508 56.603 58.100 0.018 0.000 1.046 293 Y CB 0.904 39.363 38.460 -0.001 0.000 1.316 293 Y HN -0.219 nan 8.280 nan 0.000 0.457 294 I N 2.941 123.604 120.570 0.154 0.000 2.582 294 I HA 0.640 4.809 4.170 -0.001 0.000 0.292 294 I C -0.822 175.320 176.117 0.042 0.000 1.066 294 I CA -0.847 60.394 61.300 -0.098 0.000 1.053 294 I CB 2.499 40.297 38.000 -0.337 0.000 1.241 294 I HN 0.843 nan 8.210 nan 0.000 0.421 295 S N 4.191 119.887 115.700 -0.008 0.000 2.599 295 S HA 0.715 5.184 4.470 -0.001 0.000 0.294 295 S C -1.073 173.479 174.600 -0.081 0.000 1.094 295 S CA -0.719 57.475 58.200 -0.009 0.000 0.931 295 S CB 2.152 65.359 63.200 0.012 0.000 1.093 295 S HN 0.761 nan 8.310 nan 0.000 0.488 296 C N 2.103 121.375 119.300 -0.047 0.000 2.482 296 C HA 0.846 5.306 4.460 -0.001 0.000 0.317 296 C C -0.462 174.511 174.990 -0.029 0.000 1.197 296 C CA 0.109 59.097 59.018 -0.049 0.000 1.432 296 C CB 0.600 28.322 27.740 -0.029 0.000 2.062 296 C HN 1.007 nan 8.230 nan 0.000 0.471 297 T N 4.337 118.873 114.554 -0.029 0.000 2.841 297 T HA 0.443 4.793 4.350 -0.001 0.000 0.283 297 T C -0.443 174.245 174.700 -0.020 0.000 1.000 297 T CA -0.434 61.653 62.100 -0.021 0.000 0.977 297 T CB 1.225 70.083 68.868 -0.017 0.000 0.979 297 T HN 0.807 nan 8.240 nan 0.000 0.446 298 R N 1.725 122.214 120.500 -0.020 0.000 2.538 298 R HA 0.405 4.744 4.340 -0.001 0.000 0.282 298 R C 0.798 177.090 176.300 -0.013 0.000 1.009 298 R CA 0.760 56.849 56.100 -0.020 0.000 1.063 298 R CB -0.282 30.005 30.300 -0.022 0.000 0.945 298 R HN 0.836 nan 8.270 nan 0.000 0.414 299 G N 3.427 112.220 108.800 -0.012 0.000 2.581 299 G HA2 0.225 4.184 3.960 -0.001 0.000 0.194 299 G HA3 0.225 4.184 3.960 -0.001 0.000 0.194 299 G C -0.763 174.136 174.900 -0.002 0.000 1.814 299 G CA 0.235 45.331 45.100 -0.006 0.000 0.745 299 G HN 0.702 nan 8.290 nan 0.000 0.802 300 E N -1.323 118.877 120.200 0.000 0.000 2.450 300 E HA 0.710 5.060 4.350 -0.001 0.000 0.272 300 E C -2.079 174.526 176.600 0.009 0.000 0.967 300 E CA -0.910 55.495 56.400 0.008 0.000 0.818 300 E CB 2.313 32.020 29.700 0.011 0.000 1.401 300 E HN 0.228 nan 8.360 nan 0.000 0.450 301 L N 1.827 123.063 121.223 0.023 0.000 2.491 301 L HA 0.444 4.784 4.340 -0.001 0.000 0.267 301 L C -1.687 175.202 176.870 0.032 0.000 0.971 301 L CA -0.407 54.450 54.840 0.028 0.000 0.857 301 L CB 1.399 43.491 42.059 0.054 0.000 1.226 301 L HN 0.512 nan 8.230 nan 0.000 0.408 302 N N 2.646 121.357 118.700 0.018 0.000 2.361 302 N HA 0.684 5.424 4.740 -0.001 0.000 0.302 302 N C -0.299 175.219 175.510 0.013 0.000 1.074 302 N CA -0.538 52.522 53.050 0.016 0.000 0.850 302 N CB 2.303 40.795 38.487 0.009 0.000 1.228 302 N HN 0.648 nan 8.380 nan 0.000 0.491 303 A N 1.241 124.070 122.820 0.015 0.000 2.507 303 A HA 0.393 4.713 4.320 -0.001 0.000 0.235 303 A C 0.266 177.853 177.584 0.006 0.000 1.070 303 A CA 0.212 52.256 52.037 0.013 0.000 0.768 303 A CB -0.357 18.650 19.000 0.012 0.000 1.011 303 A HN 0.669 nan 8.150 nan 0.000 0.502 304 I N -2.010 118.564 120.570 0.007 0.000 3.042 304 I HA 0.735 4.904 4.170 -0.001 0.000 0.310 304 I C -0.971 175.148 176.117 0.004 0.000 1.117 304 I CA -0.921 60.380 61.300 0.003 0.000 1.003 304 I CB 2.394 40.393 38.000 -0.000 0.000 1.228 304 I HN 0.387 nan 8.210 nan 0.000 0.443 305 D N 4.222 124.622 120.400 -0.001 0.000 2.473 305 D HA 0.626 5.265 4.640 -0.001 0.000 0.253 305 D C -1.388 174.910 176.300 -0.003 0.000 1.233 305 D CA -0.103 53.892 54.000 -0.008 0.000 0.908 305 D CB 1.054 41.842 40.800 -0.020 0.000 1.170 305 D HN 0.705 nan 8.370 nan 0.000 0.558 306 M N 1.472 121.077 119.600 0.008 0.000 2.531 306 M HA 0.217 4.696 4.480 -0.001 0.000 0.286 306 M C -0.947 175.375 176.300 0.037 0.000 1.232 306 M CA -1.011 54.306 55.300 0.027 0.000 0.877 306 M CB 2.626 35.259 32.600 0.055 0.000 1.726 306 M HN 0.139 nan 8.290 nan 0.000 0.463 307 D N 2.708 123.141 120.400 0.055 0.000 2.317 307 D HA 0.213 4.853 4.640 -0.001 0.000 0.252 307 D C -0.268 176.129 176.300 0.162 0.000 1.174 307 D CA 0.096 54.138 54.000 0.071 0.000 0.866 307 D CB 0.966 41.801 40.800 0.057 0.000 1.127 307 D HN 0.479 nan 8.370 nan 0.000 0.467 308 M N 3.466 123.128 119.600 0.103 0.000 2.576 308 M HA 0.033 4.513 4.480 -0.001 0.000 0.322 308 M C 1.309 177.638 176.300 0.048 0.000 1.184 308 M CA -0.261 55.077 55.300 0.063 0.000 0.967 308 M CB -0.694 31.918 32.600 0.020 0.000 1.372 308 M HN 0.471 nan 8.290 nan 0.000 0.509 309 N N 1.501 120.294 118.700 0.154 0.000 2.272 309 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 309 N C 1.498 177.108 175.510 0.166 0.000 1.014 309 N CA 1.258 54.393 53.050 0.141 0.000 0.870 309 N CB 0.072 38.640 38.487 0.134 0.000 0.975 309 N HN 0.542 nan 8.380 nan 0.000 0.433 310 H N 0.205 119.320 119.070 0.075 0.000 2.529 310 H HA 0.024 4.580 4.556 -0.001 0.000 0.277 310 H C 1.051 176.434 175.328 0.092 0.000 0.999 310 H CA 0.458 56.546 56.048 0.066 0.000 1.256 310 H CB -0.223 29.556 29.762 0.028 0.000 1.402 310 H HN 0.334 nan 8.280 nan 0.000 0.566 311 I N -1.420 118.951 120.570 -0.331 0.000 2.948 311 I HA 0.289 4.458 4.170 -0.001 0.000 0.308 311 I C -2.298 173.835 176.117 0.027 0.000 1.478 311 I CA -2.080 59.129 61.300 -0.152 0.000 0.843 311 I CB 1.758 39.614 38.000 -0.240 0.000 2.100 311 I HN -0.255 nan 8.210 nan 0.000 0.625 312 P HA -0.163 nan 4.420 nan 0.000 0.215 312 P C 0.604 178.055 177.300 0.251 0.000 1.153 312 P CA 1.505 64.779 63.100 0.289 0.000 0.853 312 P CB 0.445 32.306 31.700 0.269 0.000 0.788 313 D N 0.024 120.475 120.400 0.085 0.000 2.110 313 D HA -0.007 4.632 4.640 -0.001 0.000 0.202 313 D C 2.239 178.455 176.300 -0.139 0.000 0.975 313 D CA 1.478 55.431 54.000 -0.079 0.000 0.839 313 D CB -0.926 39.840 40.800 -0.056 0.000 0.996 313 D HN 0.070 nan 8.370 nan 0.000 0.464 314 A N 0.968 123.711 122.820 -0.129 0.000 2.019 314 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 314 A C 2.223 179.782 177.584 -0.042 0.000 1.164 314 A CA 1.818 53.681 52.037 -0.290 0.000 0.644 314 A CB -0.569 18.256 19.000 -0.292 0.000 0.805 314 A HN 0.213 nan 8.150 nan 0.000 0.449 315 A N -0.263 122.636 122.820 0.131 0.000 1.978 315 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 315 A C 2.157 179.932 177.584 0.317 0.000 1.170 315 A CA 1.746 53.952 52.037 0.281 0.000 0.636 315 A CB -0.578 18.644 19.000 0.370 0.000 0.810 315 A HN 0.568 nan 8.150 nan 0.000 0.448 316 M N -0.780 118.889 119.600 0.116 0.000 2.213 316 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 316 M C 2.059 178.345 176.300 -0.022 0.000 1.062 316 M CA 1.877 57.121 55.300 -0.093 0.000 1.105 316 M CB -0.727 31.599 32.600 -0.457 0.000 1.385 316 M HN 0.412 nan 8.290 nan 0.000 0.417 317 T N 0.931 115.454 114.554 -0.051 0.000 2.867 317 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 317 T C 1.780 176.567 174.700 0.144 0.000 1.057 317 T CA 0.887 62.968 62.100 -0.031 0.000 1.136 317 T CB -0.099 68.562 68.868 -0.344 0.000 0.874 317 T HN 0.215 nan 8.240 nan 0.000 0.466 318 I N 1.739 122.461 120.570 0.253 0.000 2.394 318 I HA -0.054 4.115 4.170 -0.001 0.000 0.251 318 I C 2.875 179.070 176.117 0.130 0.000 1.136 318 I CA 0.732 62.153 61.300 0.202 0.000 1.425 318 I CB -1.577 36.528 38.000 0.176 0.000 1.079 318 I HN 0.185 nan 8.210 nan 0.000 0.425 319 A N 1.140 124.044 122.820 0.141 0.000 1.902 319 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 319 A C 2.410 179.992 177.584 -0.002 0.000 1.181 319 A CA 2.607 54.709 52.037 0.108 0.000 0.623 319 A CB -1.026 18.096 19.000 0.203 0.000 0.818 319 A HN 0.540 nan 8.150 nan 0.000 0.443 320 T N -2.776 111.727 114.554 -0.084 0.000 2.978 320 T HA 0.288 4.637 4.350 -0.001 0.000 0.262 320 T C 1.932 176.654 174.700 0.037 0.000 1.063 320 T CA 1.131 63.126 62.100 -0.175 0.000 1.140 320 T CB -0.390 68.231 68.868 -0.411 0.000 0.886 320 T HN 0.518 nan 8.240 nan 0.000 0.470 321 A N 1.854 124.745 122.820 0.118 0.000 2.019 321 A HA 0.341 4.660 4.320 -0.001 0.000 0.219 321 A C 2.727 180.439 177.584 0.213 0.000 1.164 321 A CA 1.557 53.735 52.037 0.236 0.000 0.644 321 A CB -1.279 17.819 19.000 0.163 0.000 0.805 321 A HN 0.717 nan 8.150 nan 0.000 0.449 322 A N -0.142 122.735 122.820 0.096 0.000 2.076 322 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 322 A C 2.000 179.578 177.584 -0.009 0.000 1.160 322 A CA 1.358 53.425 52.037 0.051 0.000 0.653 322 A CB -0.599 18.422 19.000 0.034 0.000 0.801 322 A HN 0.511 nan 8.150 nan 0.000 0.455 323 L N -2.220 118.942 121.223 -0.102 0.000 2.265 323 L HA -0.140 4.200 4.340 -0.001 0.000 0.215 323 L C 1.543 178.128 176.870 -0.475 0.000 1.117 323 L CA 1.017 55.650 54.840 -0.345 0.000 0.782 323 L CB -0.355 41.348 42.059 -0.594 0.000 0.914 323 L HN 0.472 nan 8.230 nan 0.000 0.441 324 F N -0.640 119.312 119.950 0.003 0.000 2.695 324 F HA 0.326 4.852 4.527 -0.001 0.000 0.303 324 F C 1.249 177.053 175.800 0.006 0.000 1.091 324 F CA -0.429 57.576 58.000 0.007 0.000 1.300 324 F CB -0.056 38.950 39.000 0.009 0.000 1.071 324 F HN -0.122 nan 8.300 nan 0.000 0.578 325 A N 0.833 123.728 122.820 0.124 0.000 2.279 325 A HA 0.433 4.753 4.320 -0.001 0.000 0.303 325 A C -0.021 177.591 177.584 0.045 0.000 1.108 325 A CA -0.641 51.445 52.037 0.081 0.000 0.830 325 A CB 0.549 19.584 19.000 0.059 0.000 1.106 325 A HN 0.175 nan 8.150 nan 0.000 0.493 326 K N 0.842 121.264 120.400 0.038 0.000 2.276 326 K HA 0.495 4.814 4.320 -0.001 0.000 0.285 326 K C 0.372 176.982 176.600 0.017 0.000 1.062 326 K CA 0.844 57.146 56.287 0.025 0.000 0.918 326 K CB 0.082 32.597 32.500 0.024 0.000 1.055 326 K HN 1.755 nan 8.250 nan 0.000 0.477 327 G N 1.886 110.693 108.800 0.012 0.000 2.566 327 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.599 327 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.599 327 G C -0.912 173.993 174.900 0.008 0.000 1.292 327 G CA -0.896 44.209 45.100 0.009 0.000 0.922 327 G HN 0.510 nan 8.290 nan 0.000 0.514 328 T N 1.586 116.145 114.554 0.008 0.000 2.743 328 T HA 0.608 4.957 4.350 -0.001 0.000 0.293 328 T C 0.442 175.150 174.700 0.014 0.000 0.945 328 T CA 0.389 62.495 62.100 0.011 0.000 1.030 328 T CB 1.156 70.031 68.868 0.012 0.000 0.912 328 T HN 0.707 nan 8.240 nan 0.000 0.483 329 T N 3.701 118.267 114.554 0.019 0.000 2.837 329 T HA 0.502 4.851 4.350 -0.001 0.000 0.285 329 T C 0.050 174.768 174.700 0.030 0.000 0.984 329 T CA -0.427 61.687 62.100 0.023 0.000 1.049 329 T CB 0.910 69.795 68.868 0.030 0.000 0.947 329 T HN 0.503 nan 8.240 nan 0.000 0.472 330 T N 4.207 118.775 114.554 0.023 0.000 2.841 330 T HA 0.527 4.876 4.350 -0.001 0.000 0.285 330 T C -0.589 174.121 174.700 0.016 0.000 0.991 330 T CA -0.615 61.502 62.100 0.027 0.000 0.966 330 T CB 0.586 69.450 68.868 -0.007 0.000 0.962 330 T HN 0.332 nan 8.240 nan 0.000 0.438 331 L N 3.964 125.197 121.223 0.015 0.000 2.305 331 L HA 0.631 4.970 4.340 -0.001 0.000 0.284 331 L C 0.330 177.172 176.870 -0.047 0.000 1.013 331 L CA -0.883 53.940 54.840 -0.028 0.000 0.819 331 L CB 1.472 43.493 42.059 -0.064 0.000 1.227 331 L HN 0.388 nan 8.230 nan 0.000 0.417 332 R N 1.732 122.211 120.500 -0.035 0.000 2.873 332 R HA 0.394 4.734 4.340 -0.001 0.000 0.264 332 R C -0.051 176.230 176.300 -0.031 0.000 1.026 332 R CA -1.101 54.992 56.100 -0.011 0.000 1.002 332 R CB 0.940 31.226 30.300 -0.023 0.000 1.174 332 R HN 0.592 nan 8.270 nan 0.000 0.488 333 N N 1.211 119.912 118.700 0.001 0.000 2.756 333 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 333 N C -0.591 174.897 175.510 -0.037 0.000 1.062 333 N CA 0.686 53.745 53.050 0.015 0.000 0.696 333 N CB -0.854 37.656 38.487 0.038 0.000 0.946 333 N HN 0.639 nan 8.380 nan 0.000 0.548 334 I N -3.289 117.186 120.570 -0.158 0.000 3.326 334 I HA 0.224 4.393 4.170 -0.001 0.000 0.336 334 I C 1.397 177.340 176.117 -0.289 0.000 1.543 334 I CA -0.903 60.192 61.300 -0.342 0.000 1.013 334 I CB -0.221 37.215 38.000 -0.941 0.000 1.468 334 I HN 0.073 nan 8.210 nan 0.000 0.515 335 Y N 4.110 124.309 120.300 -0.168 0.000 2.139 335 Y HA -0.342 4.208 4.550 -0.001 0.000 0.282 335 Y C 2.347 178.230 175.900 -0.027 0.000 1.179 335 Y CA 2.541 60.554 58.100 -0.144 0.000 1.161 335 Y CB -0.174 38.230 38.460 -0.093 0.000 0.970 335 Y HN 0.652 nan 8.280 nan 0.000 0.511 336 N N -0.949 117.686 118.700 -0.108 0.000 2.609 336 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 336 N C 1.079 176.581 175.510 -0.014 0.000 1.157 336 N CA 0.972 53.949 53.050 -0.122 0.000 0.918 336 N CB -1.306 37.222 38.487 0.069 0.000 0.978 336 N HN 0.420 nan 8.380 nan 0.000 0.448 337 W N 1.499 122.655 121.300 -0.241 0.000 2.364 337 W HA 0.073 4.732 4.660 -0.001 0.000 0.281 337 W C 1.940 178.323 176.519 -0.226 0.000 1.219 337 W CA 0.530 57.764 57.345 -0.185 0.000 1.220 337 W CB -0.261 29.107 29.460 -0.154 0.000 1.127 337 W HN 0.208 nan 8.180 nan 0.000 0.556 338 R N -0.121 120.294 120.500 -0.142 0.000 2.235 338 R HA -0.036 4.303 4.340 -0.001 0.000 0.213 338 R C 1.258 177.481 176.300 -0.128 0.000 1.059 338 R CA 1.355 57.339 56.100 -0.193 0.000 0.997 338 R CB -0.442 29.618 30.300 -0.401 0.000 0.884 338 R HN 0.177 nan 8.270 nan 0.000 0.462 339 V N -2.420 117.425 119.914 -0.116 0.000 3.006 339 V HA 0.299 4.419 4.120 -0.001 0.000 0.357 339 V C 0.356 176.448 176.094 -0.004 0.000 1.377 339 V CA -0.386 61.901 62.300 -0.022 0.000 1.198 339 V CB -0.126 31.715 31.823 0.029 0.000 1.216 339 V HN -0.012 nan 8.190 nan 0.000 0.520 340 K N 0.129 120.513 120.400 -0.026 0.000 2.220 340 K HA 0.482 4.801 4.320 -0.001 0.000 0.265 340 K C 1.090 177.682 176.600 -0.014 0.000 0.988 340 K CA -0.304 55.965 56.287 -0.029 0.000 1.369 340 K CB 0.348 32.812 32.500 -0.060 0.000 2.234 340 K HN -0.003 nan 8.250 nan 0.000 0.900 341 E N 0.449 120.644 120.200 -0.010 0.000 2.171 341 E HA -0.129 4.221 4.350 -0.001 0.000 0.197 341 E C 0.477 177.093 176.600 0.027 0.000 0.997 341 E CA 1.218 57.628 56.400 0.016 0.000 0.810 341 E CB 0.034 29.767 29.700 0.056 0.000 0.738 341 E HN 0.339 nan 8.360 nan 0.000 0.467 342 T N -1.636 112.921 114.554 0.004 0.000 2.711 342 T HA 0.118 4.467 4.350 -0.001 0.000 0.302 342 T C -1.956 172.731 174.700 -0.021 0.000 1.373 342 T CA -0.872 61.240 62.100 0.021 0.000 1.000 342 T CB 1.276 70.177 68.868 0.055 0.000 1.483 342 T HN -0.118 nan 8.240 nan 0.000 0.499 343 D N 1.206 121.605 120.400 -0.001 0.000 2.359 343 D HA 0.228 4.868 4.640 -0.001 0.000 0.250 343 D C 1.129 177.423 176.300 -0.010 0.000 1.264 343 D CA -0.058 53.944 54.000 0.004 0.000 0.911 343 D CB 0.644 41.463 40.800 0.032 0.000 1.056 343 D HN 0.424 nan 8.370 nan 0.000 0.499 344 R N 2.708 123.192 120.500 -0.026 0.000 2.189 344 R HA 0.017 4.357 4.340 -0.001 0.000 0.218 344 R C 1.948 178.334 176.300 0.143 0.000 1.074 344 R CA 0.529 56.578 56.100 -0.084 0.000 0.991 344 R CB 0.235 30.340 30.300 -0.326 0.000 0.883 344 R HN 0.466 nan 8.270 nan 0.000 0.457 345 L N -0.576 120.814 121.223 0.278 0.000 2.072 345 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 345 L C 2.153 179.089 176.870 0.110 0.000 1.079 345 L CA 1.044 56.037 54.840 0.256 0.000 0.752 345 L CB -0.319 41.787 42.059 0.078 0.000 0.906 345 L HN 0.133 nan 8.230 nan 0.000 0.436 346 F N 0.715 120.642 119.950 -0.038 0.000 2.102 346 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 346 F C 2.388 178.105 175.800 -0.137 0.000 1.105 346 F CA 1.333 59.294 58.000 -0.064 0.000 1.239 346 F CB -0.334 38.632 39.000 -0.056 0.000 0.991 346 F HN -0.005 nan 8.300 nan 0.000 0.474 347 A N 0.383 122.988 122.820 -0.357 0.000 1.877 347 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 347 A C 2.212 179.523 177.584 -0.456 0.000 1.186 347 A CA 2.007 53.564 52.037 -0.800 0.000 0.620 347 A CB -0.998 17.259 19.000 -1.238 0.000 0.822 347 A HN 0.527 nan 8.150 nan 0.000 0.443 348 M N 0.345 119.829 119.600 -0.194 0.000 2.086 348 M HA -0.052 4.427 4.480 -0.001 0.000 0.261 348 M C 2.148 178.467 176.300 0.032 0.000 1.067 348 M CA 1.857 57.181 55.300 0.041 0.000 1.116 348 M CB -0.699 32.006 32.600 0.174 0.000 1.348 348 M HN 0.374 nan 8.290 nan 0.000 0.407 349 A N -1.247 121.539 122.820 -0.056 0.000 1.902 349 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 349 A C 2.205 179.699 177.584 -0.149 0.000 1.181 349 A CA 2.329 54.322 52.037 -0.074 0.000 0.623 349 A CB -1.431 17.513 19.000 -0.092 0.000 0.818 349 A HN 0.580 nan 8.150 nan 0.000 0.443 350 T N 0.122 114.476 114.554 -0.333 0.000 2.708 350 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 350 T C 1.794 176.376 174.700 -0.195 0.000 1.037 350 T CA 1.576 63.476 62.100 -0.333 0.000 1.146 350 T CB -0.238 68.296 68.868 -0.556 0.000 0.865 350 T HN 0.484 nan 8.240 nan 0.000 0.435 351 E N 1.060 121.129 120.200 -0.219 0.000 2.152 351 E HA 0.078 4.428 4.350 -0.001 0.000 0.192 351 E C 2.327 178.892 176.600 -0.058 0.000 0.983 351 E CA 0.442 56.657 56.400 -0.309 0.000 0.818 351 E CB -0.467 28.724 29.700 -0.848 0.000 0.758 351 E HN 0.454 nan 8.360 nan 0.000 0.467 352 L N 0.412 121.732 121.223 0.162 0.000 2.083 352 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 352 L C 2.571 179.485 176.870 0.073 0.000 1.083 352 L CA 1.096 56.070 54.840 0.224 0.000 0.752 352 L CB -0.255 41.899 42.059 0.159 0.000 0.899 352 L HN 0.041 nan 8.230 nan 0.000 0.433 353 R N 0.061 120.567 120.500 0.011 0.000 2.115 353 R HA -0.147 4.192 4.340 -0.001 0.000 0.230 353 R C 2.203 178.493 176.300 -0.016 0.000 1.111 353 R CA 1.010 57.104 56.100 -0.010 0.000 0.976 353 R CB -0.152 30.131 30.300 -0.029 0.000 0.870 353 R HN 0.320 nan 8.270 nan 0.000 0.445 354 K N 0.422 120.801 120.400 -0.035 0.000 2.209 354 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 354 K C 1.715 178.293 176.600 -0.036 0.000 1.048 354 K CA 1.341 57.598 56.287 -0.050 0.000 0.940 354 K CB 0.156 32.597 32.500 -0.099 0.000 0.729 354 K HN 0.165 nan 8.250 nan 0.000 0.451 355 V N -3.803 116.107 119.914 -0.008 0.000 3.596 355 V HA 0.390 4.510 4.120 -0.001 0.000 0.289 355 V C 0.925 177.014 176.094 -0.008 0.000 1.336 355 V CA 0.468 62.765 62.300 -0.004 0.000 1.137 355 V CB 0.043 31.883 31.823 0.029 0.000 0.966 355 V HN 0.368 nan 8.190 nan 0.000 0.428 356 G N -0.444 108.352 108.800 -0.007 0.000 2.255 356 G HA2 0.005 3.964 3.960 -0.001 0.000 0.196 356 G HA3 0.005 3.964 3.960 -0.001 0.000 0.196 356 G C 0.427 175.318 174.900 -0.015 0.000 0.998 356 G CA 0.028 45.122 45.100 -0.011 0.000 0.656 356 G HN 1.440 nan 8.290 nan 0.000 0.490 357 A N 0.198 123.008 122.820 -0.015 0.000 2.332 357 A HA 0.641 4.961 4.320 -0.001 0.000 0.258 357 A C 0.347 177.929 177.584 -0.004 0.000 1.087 357 A CA 0.529 52.557 52.037 -0.015 0.000 0.802 357 A CB 0.524 19.516 19.000 -0.014 0.000 1.042 357 A HN 0.513 nan 8.150 nan 0.000 0.489 358 E N 0.781 120.980 120.200 -0.001 0.000 2.174 358 E HA 0.531 4.880 4.350 -0.001 0.000 0.282 358 E C -1.544 175.064 176.600 0.012 0.000 0.992 358 E CA -0.376 56.028 56.400 0.006 0.000 0.803 358 E CB 1.006 30.711 29.700 0.009 0.000 1.090 358 E HN 0.371 nan 8.360 nan 0.000 0.396 359 V N 4.344 124.266 119.914 0.013 0.000 2.638 359 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 359 V C -0.498 175.608 176.094 0.019 0.000 1.052 359 V CA -0.878 61.433 62.300 0.018 0.000 0.885 359 V CB 1.749 33.579 31.823 0.011 0.000 0.999 359 V HN 0.734 nan 8.190 nan 0.000 0.424 360 E N 3.557 123.778 120.200 0.035 0.000 2.109 360 E HA 0.277 4.627 4.350 -0.001 0.000 0.278 360 E C -0.444 176.139 176.600 -0.029 0.000 0.954 360 E CA -0.413 56.007 56.400 0.033 0.000 0.779 360 E CB 1.113 30.873 29.700 0.101 0.000 1.093 360 E HN 0.786 nan 8.360 nan 0.000 0.401 361 E N 4.124 124.287 120.200 -0.063 0.000 2.001 361 E HA 0.249 4.599 4.350 -0.001 0.000 0.279 361 E C -0.302 176.140 176.600 -0.263 0.000 1.045 361 E CA -0.446 55.878 56.400 -0.126 0.000 0.833 361 E CB 0.535 30.211 29.700 -0.039 0.000 1.077 361 E HN 0.672 nan 8.360 nan 0.000 0.397 362 G N 2.077 110.482 108.800 -0.658 0.000 2.562 362 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.275 362 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.275 362 G C 0.511 175.094 174.900 -0.529 0.000 1.196 362 G CA -0.275 44.161 45.100 -1.107 0.000 0.908 362 G HN 0.772 nan 8.290 nan 0.000 0.524 363 H N -0.407 118.470 119.070 -0.321 0.000 2.387 363 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 363 H C 1.008 176.342 175.328 0.009 0.000 1.090 363 H CA 2.236 58.247 56.048 -0.062 0.000 1.332 363 H CB 0.397 30.187 29.762 0.046 0.000 1.386 363 H HN 0.506 nan 8.280 nan 0.000 0.516 364 D N -1.858 118.466 120.400 -0.125 0.000 2.692 364 D HA 0.089 4.728 4.640 -0.001 0.000 0.290 364 D C -0.667 175.613 176.300 -0.034 0.000 1.455 364 D CA -0.511 53.440 54.000 -0.082 0.000 0.796 364 D CB -1.025 39.832 40.800 0.094 0.000 1.131 364 D HN 0.496 nan 8.370 nan 0.000 0.467 365 Y N -1.818 118.389 120.300 -0.155 0.000 2.689 365 Y HA 0.691 5.240 4.550 -0.001 0.000 0.333 365 Y C -2.012 173.789 175.900 -0.166 0.000 1.208 365 Y CA -1.748 56.238 58.100 -0.190 0.000 1.055 365 Y CB 1.319 39.720 38.460 -0.099 0.000 1.304 365 Y HN -0.058 nan 8.280 nan 0.000 0.455 366 I N 1.986 122.564 120.570 0.013 0.000 2.656 366 I HA 0.582 4.751 4.170 -0.001 0.000 0.292 366 I C -1.524 174.672 176.117 0.132 0.000 1.144 366 I CA -1.026 60.268 61.300 -0.010 0.000 1.038 366 I CB 1.947 39.907 38.000 -0.066 0.000 1.244 366 I HN 0.894 nan 8.210 nan 0.000 0.420 367 R N 7.772 128.355 120.500 0.139 0.000 2.437 367 R HA 0.707 5.046 4.340 -0.001 0.000 0.310 367 R C -1.868 174.473 176.300 0.068 0.000 0.955 367 R CA -0.513 55.659 56.100 0.119 0.000 0.851 367 R CB 1.350 31.742 30.300 0.154 0.000 1.161 367 R HN 0.621 nan 8.270 nan 0.000 0.446 368 I N 3.292 123.892 120.570 0.050 0.000 2.418 368 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 368 I C -0.567 175.561 176.117 0.018 0.000 1.008 368 I CA -0.623 60.696 61.300 0.032 0.000 1.104 368 I CB 2.485 40.503 38.000 0.031 0.000 1.264 368 I HN 0.532 nan 8.210 nan 0.000 0.438 369 T N 7.311 121.871 114.554 0.011 0.000 2.788 369 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 369 T C -2.447 172.244 174.700 -0.014 0.000 1.009 369 T CA -1.331 60.770 62.100 0.002 0.000 0.949 369 T CB 1.072 69.944 68.868 0.007 0.000 0.946 369 T HN 0.316 nan 8.240 nan 0.000 0.453 370 P HA 0.243 nan 4.420 nan 0.000 0.269 370 P C -2.518 174.754 177.300 -0.047 0.000 1.215 370 P CA -1.265 61.800 63.100 -0.059 0.000 0.780 370 P CB -0.055 31.596 31.700 -0.081 0.000 0.898 371 P HA 0.246 nan 4.420 nan 0.000 0.278 371 P C 0.646 177.926 177.300 -0.034 0.000 1.266 371 P CA -0.276 62.802 63.100 -0.037 0.000 0.807 371 P CB 1.321 32.999 31.700 -0.036 0.000 1.094 372 E N -0.014 120.177 120.200 -0.016 0.000 2.106 372 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 372 E C 0.498 177.094 176.600 -0.006 0.000 0.984 372 E CA 1.209 57.605 56.400 -0.006 0.000 0.806 372 E CB 0.005 29.707 29.700 0.003 0.000 0.750 372 E HN 0.492 nan 8.360 nan 0.000 0.458 373 K N -0.108 120.287 120.400 -0.009 0.000 2.523 373 K HA 0.404 4.724 4.320 -0.001 0.000 0.257 373 K C -0.993 175.599 176.600 -0.012 0.000 0.932 373 K CA -0.661 55.625 56.287 -0.002 0.000 0.812 373 K CB 1.524 34.035 32.500 0.019 0.000 1.326 373 K HN -0.164 nan 8.250 nan 0.000 0.433 374 L N 2.466 123.678 121.223 -0.018 0.000 2.453 374 L HA 0.305 4.644 4.340 -0.001 0.000 0.261 374 L C 0.324 177.212 176.870 0.030 0.000 1.179 374 L CA -0.670 54.159 54.840 -0.018 0.000 0.813 374 L CB 0.482 42.519 42.059 -0.036 0.000 1.110 374 L HN 0.854 nan 8.230 nan 0.000 0.466 375 N N 0.541 119.263 118.700 0.037 0.000 2.453 375 N HA 0.303 5.042 4.740 -0.001 0.000 0.290 375 N C -0.969 174.603 175.510 0.103 0.000 1.250 375 N CA -0.724 52.375 53.050 0.081 0.000 0.815 375 N CB 1.903 40.433 38.487 0.071 0.000 1.381 375 N HN 0.331 nan 8.380 nan 0.000 0.510 376 F N 0.688 120.653 119.950 0.024 0.000 2.518 376 F HA 0.468 4.994 4.527 -0.001 0.000 0.359 376 F C -0.201 175.611 175.800 0.020 0.000 1.118 376 F CA 0.005 58.022 58.000 0.027 0.000 1.287 376 F CB 0.420 39.432 39.000 0.019 0.000 1.132 376 F HN 0.742 nan 8.300 nan 0.000 0.587 377 A N 4.763 126.902 122.820 -1.135 0.000 2.594 377 A HA 0.426 4.745 4.320 -0.001 0.000 0.295 377 A C -1.335 175.632 177.584 -1.029 0.000 1.071 377 A CA -0.838 50.714 52.037 -0.809 0.000 0.685 377 A CB 1.187 19.989 19.000 -0.330 0.000 1.285 377 A HN 0.769 nan 8.150 nan 0.000 0.405 378 E N 2.073 121.965 120.200 -0.514 0.000 2.081 378 E HA 0.423 4.773 4.350 -0.001 0.000 0.281 378 E C -0.836 175.623 176.600 -0.234 0.000 0.986 378 E CA -0.552 55.681 56.400 -0.278 0.000 0.796 378 E CB 0.420 30.085 29.700 -0.058 0.000 1.085 378 E HN 0.481 nan 8.360 nan 0.000 0.398 379 I N 3.704 124.134 120.570 -0.234 0.000 2.352 379 I HA 0.200 4.370 4.170 -0.001 0.000 0.290 379 I C 0.616 176.608 176.117 -0.208 0.000 1.036 379 I CA -0.358 60.782 61.300 -0.267 0.000 1.336 379 I CB 0.483 38.308 38.000 -0.292 0.000 1.407 379 I HN 0.529 nan 8.210 nan 0.000 0.497 380 A N 4.813 127.501 122.820 -0.221 0.000 2.401 380 A HA 0.467 4.787 4.320 -0.001 0.000 0.259 380 A C 0.997 178.505 177.584 -0.128 0.000 1.103 380 A CA -0.188 51.698 52.037 -0.252 0.000 0.789 380 A CB 0.164 18.901 19.000 -0.438 0.000 1.035 380 A HN 0.845 nan 8.150 nan 0.000 0.491 381 T N -1.824 112.673 114.554 -0.096 0.000 3.044 381 T HA 0.215 4.564 4.350 -0.001 0.000 0.260 381 T C 0.132 174.985 174.700 0.255 0.000 1.019 381 T CA 0.423 62.590 62.100 0.111 0.000 0.921 381 T CB -0.682 68.215 68.868 0.049 0.000 1.053 381 T HN 0.820 nan 8.240 nan 0.000 0.533 382 Y N 2.362 122.643 120.300 -0.032 0.000 3.721 382 Y HA -0.325 4.224 4.550 -0.001 0.000 0.218 382 Y C 0.646 176.547 175.900 0.002 0.000 1.188 382 Y CA 0.453 58.549 58.100 -0.007 0.000 1.607 382 Y CB -3.155 35.306 38.460 0.002 0.000 1.496 382 Y HN 0.528 nan 8.280 nan 0.000 0.626 383 N N -1.004 117.753 118.700 0.095 0.000 2.725 383 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 383 N C -0.929 174.640 175.510 0.097 0.000 1.103 383 N CA 1.120 54.215 53.050 0.075 0.000 0.707 383 N CB -0.370 38.151 38.487 0.057 0.000 1.043 383 N HN 0.557 nan 8.380 nan 0.000 0.553 384 D N -0.575 119.900 120.400 0.126 0.000 2.462 384 D HA 0.153 4.792 4.640 -0.001 0.000 0.245 384 D C 1.151 177.541 176.300 0.151 0.000 1.122 384 D CA -0.710 53.379 54.000 0.149 0.000 0.864 384 D CB 0.485 41.340 40.800 0.092 0.000 1.098 384 D HN 0.424 nan 8.370 nan 0.000 0.541 385 H N 2.731 121.775 119.070 -0.044 0.000 2.394 385 H HA -0.127 4.428 4.556 -0.001 0.000 0.297 385 H C 1.206 176.424 175.328 -0.183 0.000 1.113 385 H CA 1.080 57.071 56.048 -0.094 0.000 1.277 385 H CB 0.215 29.937 29.762 -0.068 0.000 1.370 385 H HN 0.219 nan 8.280 nan 0.000 0.506 386 R N -0.174 120.042 120.500 -0.474 0.000 2.189 386 R HA -0.006 4.333 4.340 -0.001 0.000 0.218 386 R C 2.130 178.279 176.300 -0.252 0.000 1.074 386 R CA 0.969 56.789 56.100 -0.466 0.000 0.991 386 R CB 0.016 30.022 30.300 -0.489 0.000 0.883 386 R HN 0.392 nan 8.270 nan 0.000 0.457 387 M N 0.301 119.831 119.600 -0.116 0.000 2.132 387 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 387 M C 2.431 178.787 176.300 0.094 0.000 1.065 387 M CA 1.445 56.773 55.300 0.047 0.000 1.122 387 M CB -0.911 31.729 32.600 0.066 0.000 1.365 387 M HN 0.138 nan 8.290 nan 0.000 0.411 388 A N 0.130 122.943 122.820 -0.012 0.000 1.877 388 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 388 A C 2.225 179.702 177.584 -0.178 0.000 1.186 388 A CA 1.660 53.707 52.037 0.017 0.000 0.620 388 A CB -0.563 18.474 19.000 0.062 0.000 0.822 388 A HN 0.494 nan 8.150 nan 0.000 0.443 389 M N -1.237 117.987 119.600 -0.627 0.000 2.175 389 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 389 M C 2.368 178.232 176.300 -0.727 0.000 1.063 389 M CA 1.111 55.650 55.300 -1.269 0.000 1.119 389 M CB -0.637 30.545 32.600 -2.362 0.000 1.377 389 M HN 0.535 nan 8.290 nan 0.000 0.415 390 C N -0.151 118.928 119.300 -0.369 0.000 2.429 390 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 390 C C 2.430 177.276 174.990 -0.240 0.000 1.262 390 C CA 0.754 59.672 59.018 -0.166 0.000 1.733 390 C CB -1.042 26.598 27.740 -0.168 0.000 2.010 390 C HN 0.442 nan 8.230 nan 0.000 0.483 391 F N 1.910 121.828 119.950 -0.053 0.000 2.661 391 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 391 F C 2.582 178.422 175.800 0.066 0.000 1.137 391 F CA 1.132 59.139 58.000 0.011 0.000 1.454 391 F CB -0.380 38.614 39.000 -0.010 0.000 1.103 391 F HN 0.274 nan 8.300 nan 0.000 0.577 392 S N 0.289 116.093 115.700 0.173 0.000 2.419 392 S HA -0.192 4.277 4.470 -0.001 0.000 0.233 392 S C 1.875 176.586 174.600 0.186 0.000 1.016 392 S CA 0.987 59.340 58.200 0.254 0.000 0.974 392 S CB -0.891 62.520 63.200 0.352 0.000 0.786 392 S HN 0.478 nan 8.310 nan 0.000 0.492 393 L N 1.127 122.421 121.223 0.119 0.000 2.362 393 L HA 0.005 4.345 4.340 -0.001 0.000 0.219 393 L C 2.394 179.404 176.870 0.233 0.000 1.134 393 L CA 0.404 55.320 54.840 0.128 0.000 0.807 393 L CB -0.709 41.414 42.059 0.107 0.000 0.927 393 L HN 0.249 nan 8.230 nan 0.000 0.447 394 V N 0.508 120.559 119.914 0.227 0.000 2.594 394 V HA -0.267 3.852 4.120 -0.001 0.000 0.253 394 V C 2.602 178.870 176.094 0.289 0.000 1.069 394 V CA 1.695 64.165 62.300 0.283 0.000 1.082 394 V CB -0.721 31.214 31.823 0.186 0.000 0.680 394 V HN 0.525 nan 8.190 nan 0.000 0.469 395 A N -0.538 122.406 122.820 0.208 0.000 2.239 395 A HA 0.094 4.414 4.320 -0.001 0.000 0.209 395 A C 1.452 179.116 177.584 0.133 0.000 1.171 395 A CA 0.532 52.669 52.037 0.166 0.000 0.768 395 A CB -0.483 18.601 19.000 0.141 0.000 0.790 395 A HN 0.547 nan 8.150 nan 0.000 0.478 396 L N 1.552 122.838 121.223 0.105 0.000 2.873 396 L HA 0.180 4.520 4.340 -0.001 0.000 0.236 396 L C 0.604 177.486 176.870 0.021 0.000 1.375 396 L CA -0.051 54.758 54.840 -0.052 0.000 1.239 396 L CB -0.803 41.072 42.059 -0.306 0.000 1.603 396 L HN 0.522 nan 8.230 nan 0.000 0.430 397 S N -3.451 112.350 115.700 0.169 0.000 2.873 397 S HA 0.320 4.789 4.470 -0.001 0.000 0.303 397 S C 0.034 174.725 174.600 0.151 0.000 1.222 397 S CA -0.793 57.556 58.200 0.248 0.000 0.923 397 S CB 1.333 64.755 63.200 0.370 0.000 1.286 397 S HN 0.064 nan 8.310 nan 0.000 0.571 398 D N 1.029 121.513 120.400 0.139 0.000 2.349 398 D HA 0.220 4.859 4.640 -0.001 0.000 0.215 398 D C 0.328 176.691 176.300 0.105 0.000 1.016 398 D CA 0.830 54.891 54.000 0.101 0.000 0.870 398 D CB 0.449 41.299 40.800 0.083 0.000 0.917 398 D HN 0.506 nan 8.370 nan 0.000 0.524 399 T N 1.173 115.806 114.554 0.131 0.000 2.856 399 T HA 0.415 4.765 4.350 -0.001 0.000 0.283 399 T C -2.725 172.081 174.700 0.177 0.000 1.008 399 T CA -2.277 59.914 62.100 0.151 0.000 0.997 399 T CB 2.185 71.150 68.868 0.162 0.000 0.992 399 T HN -0.232 nan 8.240 nan 0.000 0.454 400 P HA 0.463 nan 4.420 nan 0.000 0.277 400 P C -1.168 176.307 177.300 0.291 0.000 1.271 400 P CA -0.516 62.724 63.100 0.233 0.000 0.795 400 P CB 0.986 32.820 31.700 0.224 0.000 1.101 401 V N -0.544 119.494 119.914 0.206 0.000 2.888 401 V HA 0.438 4.557 4.120 -0.001 0.000 0.309 401 V C -1.023 175.108 176.094 0.061 0.000 1.114 401 V CA -0.343 61.974 62.300 0.027 0.000 0.940 401 V CB 2.424 34.270 31.823 0.038 0.000 1.021 401 V HN 0.547 nan 8.190 nan 0.000 0.426 402 T N 7.296 121.803 114.554 -0.078 0.000 2.779 402 T HA 0.597 4.946 4.350 -0.001 0.000 0.280 402 T C -0.582 174.081 174.700 -0.061 0.000 0.987 402 T CA -0.251 61.859 62.100 0.017 0.000 0.966 402 T CB 0.855 69.817 68.868 0.156 0.000 0.933 402 T HN 0.451 nan 8.240 nan 0.000 0.442 403 I N 4.479 125.019 120.570 -0.049 0.000 2.339 403 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 403 I C 0.240 176.321 176.117 -0.060 0.000 0.994 403 I CA -0.691 60.585 61.300 -0.041 0.000 1.191 403 I CB 1.038 39.038 38.000 -0.002 0.000 1.343 403 I HN 0.483 nan 8.210 nan 0.000 0.458 404 L N 5.171 126.359 121.223 -0.058 0.000 2.417 404 L HA 0.169 4.509 4.340 -0.001 0.000 0.268 404 L C 0.649 177.499 176.870 -0.034 0.000 1.158 404 L CA -0.141 54.665 54.840 -0.056 0.000 0.819 404 L CB 0.128 42.139 42.059 -0.079 0.000 1.112 404 L HN 0.626 nan 8.230 nan 0.000 0.458 405 D N 1.732 122.115 120.400 -0.028 0.000 2.735 405 D HA -0.134 4.505 4.640 -0.001 0.000 0.235 405 D C -1.367 174.953 176.300 0.033 0.000 1.175 405 D CA 0.302 54.301 54.000 -0.003 0.000 0.683 405 D CB 0.043 40.841 40.800 -0.003 0.000 1.008 405 D HN 0.361 nan 8.370 nan 0.000 0.416 406 P HA -0.197 nan 4.420 nan 0.000 0.219 406 P C 1.029 178.453 177.300 0.207 0.000 1.146 406 P CA 1.024 64.189 63.100 0.109 0.000 0.808 406 P CB 0.086 31.694 31.700 -0.153 0.000 0.779 407 K N -0.135 120.334 120.400 0.115 0.000 2.515 407 K HA -0.054 4.266 4.320 -0.001 0.000 0.196 407 K C 2.130 178.795 176.600 0.107 0.000 1.038 407 K CA 1.073 57.431 56.287 0.118 0.000 0.967 407 K CB -0.713 31.832 32.500 0.075 0.000 0.780 407 K HN 0.347 nan 8.250 nan 0.000 0.483 408 C N 0.146 119.507 119.300 0.101 0.000 2.437 408 C HA -0.035 4.425 4.460 -0.001 0.000 0.283 408 C C 2.636 177.686 174.990 0.099 0.000 1.424 408 C CA 0.724 59.793 59.018 0.086 0.000 1.782 408 C CB -1.593 26.195 27.740 0.079 0.000 1.833 408 C HN 0.455 nan 8.230 nan 0.000 0.532 409 T N -0.802 113.817 114.554 0.108 0.000 2.977 409 T HA 0.045 4.395 4.350 -0.001 0.000 0.271 409 T C 1.828 176.601 174.700 0.122 0.000 1.105 409 T CA 1.369 63.512 62.100 0.072 0.000 1.116 409 T CB -0.580 68.250 68.868 -0.064 0.000 0.878 409 T HN 0.787 nan 8.240 nan 0.000 0.509 410 A N 1.634 124.521 122.820 0.111 0.000 2.225 410 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 410 A C 2.304 179.925 177.584 0.061 0.000 1.164 410 A CA 1.483 53.583 52.037 0.105 0.000 0.710 410 A CB -0.756 18.295 19.000 0.085 0.000 0.780 410 A HN 0.672 nan 8.150 nan 0.000 0.473 411 K N -0.024 120.379 120.400 0.005 0.000 2.063 411 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 411 K C 1.556 178.117 176.600 -0.066 0.000 1.048 411 K CA 2.098 58.317 56.287 -0.113 0.000 0.928 411 K CB -0.130 32.117 32.500 -0.423 0.000 0.713 411 K HN 0.569 nan 8.250 nan 0.000 0.442 412 T N -3.757 110.834 114.554 0.061 0.000 3.009 412 T HA 0.181 4.531 4.350 -0.001 0.000 0.267 412 T C -0.103 174.734 174.700 0.228 0.000 0.942 412 T CA -0.620 61.566 62.100 0.142 0.000 0.883 412 T CB 0.420 69.436 68.868 0.246 0.000 1.192 412 T HN 0.076 nan 8.240 nan 0.000 0.524 413 F N 1.969 121.968 119.950 0.081 0.000 3.159 413 F HA 0.468 4.995 4.527 -0.001 0.000 0.394 413 F C -2.806 173.055 175.800 0.102 0.000 1.214 413 F CA -3.013 55.047 58.000 0.101 0.000 1.241 413 F CB 1.750 40.819 39.000 0.115 0.000 2.238 413 F HN -0.190 nan 8.300 nan 0.000 0.658 414 P HA -0.127 nan 4.420 nan 0.000 0.216 414 P C 0.608 178.033 177.300 0.208 0.000 1.150 414 P CA 1.595 64.831 63.100 0.226 0.000 0.843 414 P CB 0.362 32.162 31.700 0.166 0.000 0.787 415 D N -2.757 117.816 120.400 0.289 0.000 2.336 415 D HA -0.008 4.632 4.640 -0.001 0.000 0.228 415 D C 1.298 177.534 176.300 -0.106 0.000 1.120 415 D CA -0.200 53.898 54.000 0.162 0.000 0.839 415 D CB -0.773 40.162 40.800 0.224 0.000 0.932 415 D HN 0.170 nan 8.370 nan 0.000 0.509 416 Y N 0.818 120.754 120.300 -0.607 0.000 2.069 416 Y HA -0.335 4.215 4.550 -0.001 0.000 0.278 416 Y C 1.565 177.081 175.900 -0.640 0.000 1.175 416 Y CA 1.780 59.145 58.100 -1.225 0.000 1.134 416 Y CB -0.433 37.213 38.460 -1.356 0.000 0.965 416 Y HN -0.083 nan 8.280 nan 0.000 0.498 417 F N 0.458 120.210 119.950 -0.329 0.000 2.234 417 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 417 F C 2.601 178.258 175.800 -0.239 0.000 1.087 417 F CA 1.649 59.475 58.000 -0.290 0.000 1.340 417 F CB -0.632 38.331 39.000 -0.061 0.000 1.031 417 F HN 0.160 nan 8.300 nan 0.000 0.500 418 E N 0.431 120.617 120.200 -0.023 0.000 2.106 418 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 418 E C 1.980 178.517 176.600 -0.105 0.000 0.984 418 E CA 1.100 57.482 56.400 -0.030 0.000 0.806 418 E CB -0.056 29.647 29.700 0.005 0.000 0.750 418 E HN 0.371 nan 8.360 nan 0.000 0.458 419 Q N 0.343 120.033 119.800 -0.184 0.000 2.119 419 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 419 Q C 2.365 178.184 176.000 -0.301 0.000 0.972 419 Q CA 0.708 56.366 55.803 -0.241 0.000 0.847 419 Q CB -0.475 28.161 28.738 -0.171 0.000 0.903 419 Q HN 0.267 nan 8.270 nan 0.000 0.433 420 L N 0.742 121.791 121.223 -0.289 0.000 2.083 420 L HA -0.058 4.282 4.340 -0.001 0.000 0.209 420 L C 2.100 178.924 176.870 -0.076 0.000 1.083 420 L CA 2.016 56.783 54.840 -0.122 0.000 0.752 420 L CB -0.746 41.144 42.059 -0.282 0.000 0.899 420 L HN 0.109 nan 8.230 nan 0.000 0.433 421 A N -0.384 122.393 122.820 -0.073 0.000 1.969 421 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 421 A C 2.520 180.073 177.584 -0.052 0.000 1.169 421 A CA 1.552 53.570 52.037 -0.032 0.000 0.635 421 A CB -0.683 18.310 19.000 -0.011 0.000 0.810 421 A HN 0.530 nan 8.150 nan 0.000 0.445 422 R N 0.452 120.899 120.500 -0.088 0.000 2.105 422 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 422 R C 1.728 177.974 176.300 -0.091 0.000 1.135 422 R CA 1.973 58.017 56.100 -0.093 0.000 0.967 422 R CB -0.438 29.786 30.300 -0.127 0.000 0.861 422 R HN 0.719 nan 8.270 nan 0.000 0.442 423 I N -2.043 118.466 120.570 -0.102 0.000 3.883 423 I HA 0.223 4.393 4.170 -0.001 0.000 0.326 423 I C -0.197 175.900 176.117 -0.034 0.000 1.283 423 I CA -0.270 60.986 61.300 -0.074 0.000 1.161 423 I CB 0.599 38.548 38.000 -0.084 0.000 1.012 423 I HN -0.159 nan 8.210 nan 0.000 0.421 424 S N 2.782 118.467 115.700 -0.025 0.000 2.505 424 S HA 0.344 4.814 4.470 -0.001 0.000 0.276 424 S C -0.080 174.513 174.600 -0.011 0.000 1.274 424 S CA -0.430 57.766 58.200 -0.007 0.000 1.053 424 S CB 0.574 63.778 63.200 0.006 0.000 0.919 424 S HN 0.309 nan 8.310 nan 0.000 0.490 425 Q N 1.240 121.035 119.800 -0.008 0.000 2.377 425 Q HA 0.552 4.892 4.340 -0.001 0.000 0.271 425 Q C 0.453 176.451 176.000 -0.003 0.000 1.077 425 Q CA -0.699 55.099 55.803 -0.009 0.000 0.820 425 Q CB 1.804 30.534 28.738 -0.014 0.000 1.347 425 Q HN 0.641 nan 8.270 nan 0.000 0.444 426 A N 0.538 123.356 122.820 -0.003 0.000 2.030 426 A HA 0.439 4.758 4.320 -0.001 0.000 0.215 426 A C 0.739 178.324 177.584 0.000 0.000 1.164 426 A CA 1.261 53.299 52.037 0.001 0.000 0.697 426 A CB 0.194 19.195 19.000 0.001 0.000 0.827 426 A HN 0.653 nan 8.150 nan 0.000 0.457 427 A N 0.000 122.818 122.820 -0.003 0.000 2.254 427 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 427 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486