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 1w85_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 Q N 1.172 120.982 119.800 0.017 0.000 2.286 2 Q HA 0.432 4.772 4.340 -0.001 0.000 0.267 2 Q C -0.545 175.451 176.000 -0.007 0.000 1.028 2 Q CA 0.841 56.648 55.803 0.007 0.000 0.901 2 Q CB 0.484 29.226 28.738 0.006 0.000 1.183 2 Q HN 0.666 nan 8.270 nan 0.000 0.392 3 M N 1.255 120.839 119.600 -0.026 0.000 2.457 3 M HA 0.291 4.770 4.480 -0.001 0.000 0.300 3 M C 0.262 176.496 176.300 -0.110 0.000 1.141 3 M CA -0.865 54.410 55.300 -0.042 0.000 0.901 3 M CB 2.225 34.818 32.600 -0.011 0.000 1.687 3 M HN 0.507 nan 8.290 nan 0.000 0.449 4 T N -1.561 112.933 114.554 -0.099 0.000 2.788 4 T HA 0.279 4.628 4.350 -0.001 0.000 0.287 4 T C 0.944 175.582 174.700 -0.103 0.000 1.007 4 T CA -0.608 61.406 62.100 -0.143 0.000 1.005 4 T CB 1.130 69.958 68.868 -0.068 0.000 1.012 4 T HN 0.865 nan 8.240 nan 0.000 0.530 5 M N 0.532 120.076 119.600 -0.093 0.000 2.117 5 M HA -0.064 4.416 4.480 -0.001 0.000 0.262 5 M C 2.216 178.579 176.300 0.106 0.000 1.065 5 M CA 1.537 56.846 55.300 0.016 0.000 1.114 5 M CB -0.490 32.145 32.600 0.058 0.000 1.361 5 M HN 0.621 nan 8.290 nan 0.000 0.408 6 V N 0.463 120.457 119.914 0.133 0.000 2.392 6 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 6 V C 1.975 178.063 176.094 -0.010 0.000 1.059 6 V CA 2.142 64.463 62.300 0.035 0.000 1.051 6 V CB -0.450 31.258 31.823 -0.193 0.000 0.658 6 V HN 0.629 nan 8.190 nan 0.000 0.455 7 Q N -0.417 119.376 119.800 -0.012 0.000 2.084 7 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 7 Q C 2.370 178.367 176.000 -0.005 0.000 0.978 7 Q CA 1.809 57.603 55.803 -0.015 0.000 0.844 7 Q CB -0.404 28.324 28.738 -0.016 0.000 0.898 7 Q HN 0.764 nan 8.270 nan 0.000 0.426 8 A N 0.662 123.485 122.820 0.005 0.000 1.933 8 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 8 A C 1.992 179.571 177.584 -0.009 0.000 1.175 8 A CA 1.064 53.106 52.037 0.008 0.000 0.628 8 A CB -0.536 18.481 19.000 0.028 0.000 0.814 8 A HN 0.298 nan 8.150 nan 0.000 0.444 9 I N -0.508 120.073 120.570 0.019 0.000 2.179 9 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 9 I C 2.616 178.699 176.117 -0.056 0.000 1.088 9 I CA 1.785 63.082 61.300 -0.005 0.000 1.357 9 I CB -0.589 37.463 38.000 0.087 0.000 1.051 9 I HN 0.247 nan 8.210 nan 0.000 0.409 10 T N -0.360 114.171 114.554 -0.038 0.000 2.720 10 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 10 T C 1.552 176.231 174.700 -0.034 0.000 1.037 10 T CA 1.987 64.064 62.100 -0.039 0.000 1.144 10 T CB -0.401 68.451 68.868 -0.027 0.000 0.864 10 T HN 0.380 nan 8.240 nan 0.000 0.444 11 D N 0.948 121.331 120.400 -0.029 0.000 2.097 11 D HA -0.027 4.613 4.640 -0.001 0.000 0.195 11 D C 2.254 178.519 176.300 -0.059 0.000 0.989 11 D CA 1.182 55.168 54.000 -0.023 0.000 0.827 11 D CB -0.325 40.469 40.800 -0.010 0.000 0.966 11 D HN 0.332 nan 8.370 nan 0.000 0.456 12 A N 0.154 122.911 122.820 -0.105 0.000 1.883 12 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 12 A C 2.400 179.888 177.584 -0.161 0.000 1.186 12 A CA 1.298 53.236 52.037 -0.165 0.000 0.624 12 A CB -0.955 17.913 19.000 -0.220 0.000 0.822 12 A HN 0.371 nan 8.150 nan 0.000 0.444 13 L N -1.280 119.852 121.223 -0.151 0.000 2.046 13 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 13 L C 2.813 179.595 176.870 -0.147 0.000 1.077 13 L CA 1.882 56.626 54.840 -0.159 0.000 0.747 13 L CB -0.479 41.496 42.059 -0.140 0.000 0.896 13 L HN 0.479 nan 8.230 nan 0.000 0.432 14 R N 0.710 121.173 120.500 -0.062 0.000 2.083 14 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 14 R C 2.318 178.614 176.300 -0.007 0.000 1.137 14 R CA 1.597 57.717 56.100 0.033 0.000 0.951 14 R CB -0.275 30.103 30.300 0.129 0.000 0.851 14 R HN 0.256 nan 8.270 nan 0.000 0.434 15 I N 0.878 121.429 120.570 -0.033 0.000 2.208 15 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 15 I C 2.226 178.295 176.117 -0.079 0.000 1.097 15 I CA 1.232 62.511 61.300 -0.036 0.000 1.363 15 I CB -0.257 37.706 38.000 -0.063 0.000 1.051 15 I HN 0.239 nan 8.210 nan 0.000 0.413 16 E N 0.643 120.764 120.200 -0.132 0.000 2.072 16 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 16 E C 2.347 178.834 176.600 -0.188 0.000 0.982 16 E CA 0.964 57.278 56.400 -0.143 0.000 0.803 16 E CB -0.370 29.235 29.700 -0.157 0.000 0.755 16 E HN 0.456 nan 8.360 nan 0.000 0.453 17 L N 0.689 121.715 121.223 -0.327 0.000 2.043 17 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 17 L C 2.540 179.155 176.870 -0.425 0.000 1.075 17 L CA 1.587 56.071 54.840 -0.592 0.000 0.752 17 L CB -0.339 40.926 42.059 -1.324 0.000 0.891 17 L HN 0.064 nan 8.230 nan 0.000 0.432 18 K N -0.021 120.269 120.400 -0.183 0.000 2.116 18 K HA -0.148 4.171 4.320 -0.001 0.000 0.203 18 K C 1.986 178.618 176.600 0.053 0.000 1.052 18 K CA 1.119 57.484 56.287 0.130 0.000 0.952 18 K CB -0.147 32.500 32.500 0.244 0.000 0.729 18 K HN 0.185 nan 8.250 nan 0.000 0.446 19 N N 0.144 118.842 118.700 -0.002 0.000 2.216 19 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 19 N C -0.641 174.865 175.510 -0.006 0.000 1.017 19 N CA 1.080 54.129 53.050 -0.002 0.000 0.861 19 N CB 0.173 38.648 38.487 -0.021 0.000 0.986 19 N HN 0.143 nan 8.380 nan 0.000 0.428 20 D N -0.201 120.184 120.400 -0.025 0.000 2.476 20 D HA 0.264 4.904 4.640 -0.001 0.000 0.251 20 D C -2.054 174.243 176.300 -0.004 0.000 1.291 20 D CA -1.955 52.037 54.000 -0.013 0.000 0.939 20 D CB 1.802 42.591 40.800 -0.019 0.000 1.221 20 D HN 0.004 nan 8.370 nan 0.000 0.567 21 P HA -0.074 nan 4.420 nan 0.000 0.223 21 P C 0.771 178.135 177.300 0.106 0.000 1.144 21 P CA 0.567 63.703 63.100 0.059 0.000 0.783 21 P CB 0.470 32.205 31.700 0.059 0.000 0.771 22 N N -0.491 118.255 118.700 0.077 0.000 2.494 22 N HA -0.008 4.731 4.740 -0.001 0.000 0.182 22 N C 0.330 175.992 175.510 0.252 0.000 1.076 22 N CA 0.263 53.405 53.050 0.154 0.000 0.908 22 N CB -0.189 38.298 38.487 -0.000 0.000 0.967 22 N HN 0.063 nan 8.380 nan 0.000 0.449 23 V N 2.512 122.493 119.914 0.113 0.000 2.529 23 V HA 0.087 4.206 4.120 -0.001 0.000 0.292 23 V C 0.296 176.441 176.094 0.085 0.000 1.028 23 V CA 0.217 62.553 62.300 0.059 0.000 1.074 23 V CB 0.437 32.227 31.823 -0.056 0.000 0.958 23 V HN 0.042 nan 8.190 nan 0.000 0.481 24 L N 6.452 127.746 121.223 0.118 0.000 2.401 24 L HA 0.651 4.990 4.340 -0.001 0.000 0.266 24 L C -0.652 176.257 176.870 0.064 0.000 0.991 24 L CA -0.490 54.441 54.840 0.152 0.000 0.818 24 L CB 2.274 44.499 42.059 0.275 0.000 1.321 24 L HN 0.416 nan 8.230 nan 0.000 0.413 25 I N 3.169 123.720 120.570 -0.030 0.000 2.433 25 I HA 0.572 4.742 4.170 -0.001 0.000 0.292 25 I C -0.964 174.960 176.117 -0.321 0.000 1.001 25 I CA -0.516 60.654 61.300 -0.217 0.000 1.119 25 I CB 1.534 39.424 38.000 -0.183 0.000 1.289 25 I HN 0.463 nan 8.210 nan 0.000 0.438 26 F N 3.378 123.021 119.950 -0.510 0.000 2.693 26 F HA 0.957 5.483 4.527 -0.001 0.000 0.309 26 F C -0.209 175.388 175.800 -0.340 0.000 1.129 26 F CA -0.723 56.854 58.000 -0.704 0.000 0.948 26 F CB 1.375 39.524 39.000 -1.419 0.000 1.315 26 F HN 0.675 nan 8.300 nan 0.000 0.447 27 G N 0.586 109.345 108.800 -0.068 0.000 2.352 27 G HA2 0.298 4.257 3.960 -0.001 0.000 0.283 27 G HA3 0.298 4.257 3.960 -0.001 0.000 0.283 27 G C -2.140 172.768 174.900 0.013 0.000 1.308 27 G CA -1.113 43.975 45.100 -0.021 0.000 0.892 27 G HN 0.859 nan 8.290 nan 0.000 0.504 28 E N 1.466 121.679 120.200 0.022 0.000 2.257 28 E HA 0.372 4.722 4.350 -0.001 0.000 0.278 28 E C -0.406 176.201 176.600 0.011 0.000 1.049 28 E CA 0.225 56.645 56.400 0.034 0.000 0.876 28 E CB 0.492 30.225 29.700 0.055 0.000 1.035 28 E HN 0.485 nan 8.360 nan 0.000 0.419 29 D N 1.516 121.925 120.400 0.015 0.000 3.012 29 D HA -0.185 4.455 4.640 -0.001 0.000 0.222 29 D C 1.038 177.328 176.300 -0.018 0.000 1.167 29 D CA 0.968 54.969 54.000 0.002 0.000 0.854 29 D CB -1.515 39.283 40.800 -0.003 0.000 1.107 29 D HN 0.423 nan 8.370 nan 0.000 0.421 30 V N -2.911 116.988 119.914 -0.024 0.000 3.235 30 V HA 0.260 4.379 4.120 -0.001 0.000 0.259 30 V C 1.879 177.959 176.094 -0.022 0.000 1.133 30 V CA 1.739 64.013 62.300 -0.044 0.000 1.128 30 V CB 0.393 32.165 31.823 -0.085 0.000 0.757 30 V HN 0.216 nan 8.190 nan 0.000 0.469 31 G N 0.806 109.610 108.800 0.006 0.000 2.542 31 G HA2 0.051 4.010 3.960 -0.001 0.000 0.211 31 G HA3 0.051 4.010 3.960 -0.001 0.000 0.211 31 G C 1.285 176.204 174.900 0.032 0.000 1.702 31 G CA 0.948 46.069 45.100 0.036 0.000 0.935 31 G HN 0.238 nan 8.290 nan 0.000 0.509 32 V N 1.742 121.677 119.914 0.035 0.000 2.250 32 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 32 V C 2.625 178.725 176.094 0.010 0.000 1.060 32 V CA 2.471 64.785 62.300 0.024 0.000 1.030 32 V CB -0.754 31.084 31.823 0.024 0.000 0.643 32 V HN 0.533 nan 8.190 nan 0.000 0.445 33 N N 0.145 118.847 118.700 0.004 0.000 2.381 33 N HA -0.004 4.736 4.740 -0.001 0.000 0.182 33 N C 1.305 176.802 175.510 -0.020 0.000 1.025 33 N CA 1.200 54.244 53.050 -0.010 0.000 0.888 33 N CB 0.009 38.487 38.487 -0.015 0.000 0.965 33 N HN 0.604 nan 8.380 nan 0.000 0.438 34 G N -1.423 107.367 108.800 -0.017 0.000 2.143 34 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.248 34 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.248 34 G C 0.491 175.364 174.900 -0.045 0.000 0.991 34 G CA 0.525 45.610 45.100 -0.025 0.000 0.689 34 G HN 1.039 nan 8.290 nan 0.000 0.522 35 G N -2.878 105.890 108.800 -0.053 0.000 2.712 35 G HA2 0.122 4.082 3.960 -0.001 0.000 0.686 35 G HA3 0.122 4.082 3.960 -0.001 0.000 0.686 35 G C 0.749 175.578 174.900 -0.119 0.000 1.321 35 G CA -0.068 44.988 45.100 -0.073 0.000 0.813 35 G HN 1.281 nan 8.290 nan 0.000 0.599 36 V N 0.424 120.227 119.914 -0.186 0.000 2.469 36 V HA -0.058 4.061 4.120 -0.001 0.000 0.251 36 V C 2.027 177.760 176.094 -0.602 0.000 1.064 36 V CA 2.671 64.733 62.300 -0.396 0.000 1.066 36 V CB -0.559 30.947 31.823 -0.528 0.000 0.667 36 V HN 0.569 nan 8.190 nan 0.000 0.461 37 F N -0.523 119.349 119.950 -0.130 0.000 2.668 37 F HA 0.416 4.943 4.527 -0.000 0.000 0.301 37 F C 1.160 176.801 175.800 -0.265 0.000 1.106 37 F CA -0.547 57.325 58.000 -0.213 0.000 1.289 37 F CB 0.322 39.094 39.000 -0.380 0.000 1.006 37 F HN -0.077 nan 8.300 nan 0.000 0.535 38 R N -1.023 119.432 120.500 -0.075 0.000 3.989 38 R HA -0.245 4.095 4.340 -0.001 0.000 0.377 38 R C 1.372 177.617 176.300 -0.092 0.000 1.158 38 R CA 0.732 56.787 56.100 -0.075 0.000 1.035 38 R CB -2.493 27.771 30.300 -0.059 0.000 1.557 38 R HN 0.362 nan 8.270 nan 0.000 0.551 39 A N 0.642 123.389 122.820 -0.122 0.000 2.070 39 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 39 A C 1.793 179.334 177.584 -0.070 0.000 1.159 39 A CA 1.941 53.906 52.037 -0.120 0.000 0.656 39 A CB -0.325 18.606 19.000 -0.115 0.000 0.800 39 A HN 0.561 nan 8.150 nan 0.000 0.453 40 T N -2.636 111.884 114.554 -0.057 0.000 3.228 40 T HA 0.326 4.676 4.350 -0.001 0.000 0.278 40 T C 0.099 174.790 174.700 -0.016 0.000 1.014 40 T CA 0.060 62.137 62.100 -0.039 0.000 0.904 40 T CB -0.045 68.794 68.868 -0.049 0.000 1.110 40 T HN 0.274 nan 8.240 nan 0.000 0.541 41 E N 1.754 121.942 120.200 -0.021 0.000 2.465 41 E HA 0.391 4.740 4.350 -0.001 0.000 0.260 41 E C 1.517 178.122 176.600 0.009 0.000 0.980 41 E CA 1.251 57.645 56.400 -0.010 0.000 0.927 41 E CB -0.327 29.362 29.700 -0.019 0.000 0.934 41 E HN 0.493 nan 8.360 nan 0.000 0.459 42 G N 3.891 112.700 108.800 0.016 0.000 2.205 42 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.261 42 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.261 42 G C 0.908 175.842 174.900 0.056 0.000 0.980 42 G CA 0.494 45.607 45.100 0.022 0.000 0.632 42 G HN 0.495 nan 8.290 nan 0.000 0.533 43 L N -0.193 121.084 121.223 0.089 0.000 2.027 43 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 43 L C 2.852 179.861 176.870 0.231 0.000 1.074 43 L CA 2.104 57.063 54.840 0.197 0.000 0.745 43 L CB -0.570 41.567 42.059 0.129 0.000 0.898 43 L HN 0.478 nan 8.230 nan 0.000 0.433 44 Q N 0.143 120.024 119.800 0.135 0.000 2.096 44 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 44 Q C 2.272 178.325 176.000 0.088 0.000 0.982 44 Q CA 1.815 57.694 55.803 0.127 0.000 0.850 44 Q CB -0.058 28.735 28.738 0.091 0.000 0.901 44 Q HN 0.514 nan 8.270 nan 0.000 0.422 45 A N 0.808 123.656 122.820 0.048 0.000 1.908 45 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 45 A C 1.886 179.445 177.584 -0.042 0.000 1.181 45 A CA 1.819 53.859 52.037 0.005 0.000 0.627 45 A CB -0.660 18.336 19.000 -0.006 0.000 0.818 45 A HN 0.625 nan 8.150 nan 0.000 0.445 46 E N -1.698 118.451 120.200 -0.085 0.000 2.051 46 E HA -0.087 4.263 4.350 -0.001 0.000 0.189 46 E C 1.273 177.626 176.600 -0.411 0.000 0.979 46 E CA 1.079 57.286 56.400 -0.322 0.000 0.803 46 E CB -0.091 29.284 29.700 -0.541 0.000 0.761 46 E HN 0.622 nan 8.360 nan 0.000 0.451 47 F N -0.230 119.733 119.950 0.021 0.000 2.731 47 F HA 0.346 4.872 4.527 -0.002 0.000 0.298 47 F C 0.943 176.767 175.800 0.040 0.000 1.106 47 F CA 0.533 58.552 58.000 0.031 0.000 1.329 47 F CB 1.216 40.237 39.000 0.035 0.000 1.100 47 F HN 0.164 nan 8.300 nan 0.000 0.592 48 G N 0.809 109.712 108.800 0.171 0.000 2.707 48 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.686 48 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.686 48 G C 0.300 175.286 174.900 0.142 0.000 1.315 48 G CA -0.156 45.016 45.100 0.120 0.000 0.832 48 G HN 0.269 nan 8.290 nan 0.000 0.573 49 E N -0.258 120.005 120.200 0.104 0.000 2.347 49 E HA -0.105 4.244 4.350 -0.001 0.000 0.196 49 E C 2.123 178.788 176.600 0.108 0.000 1.008 49 E CA 1.332 57.803 56.400 0.119 0.000 0.852 49 E CB -0.029 29.709 29.700 0.064 0.000 0.783 49 E HN 0.570 nan 8.360 nan 0.000 0.505 50 D N -0.009 120.429 120.400 0.065 0.000 2.264 50 D HA -0.180 4.459 4.640 -0.001 0.000 0.208 50 D C 1.556 177.928 176.300 0.121 0.000 0.966 50 D CA 0.670 54.676 54.000 0.010 0.000 0.864 50 D CB -0.003 40.806 40.800 0.015 0.000 0.933 50 D HN 0.124 nan 8.370 nan 0.000 0.499 51 R N -0.094 120.538 120.500 0.220 0.000 2.257 51 R HA 0.253 4.592 4.340 -0.001 0.000 0.195 51 R C 0.127 176.577 176.300 0.250 0.000 0.921 51 R CA 0.166 56.402 56.100 0.226 0.000 1.069 51 R CB 1.027 31.429 30.300 0.171 0.000 1.115 51 R HN 0.066 nan 8.270 nan 0.000 0.571 52 V N 3.352 123.421 119.914 0.260 0.000 2.409 52 V HA 0.405 4.525 4.120 -0.001 0.000 0.290 52 V C -0.969 175.254 176.094 0.215 0.000 1.017 52 V CA -0.859 61.520 62.300 0.132 0.000 0.841 52 V CB 1.099 32.977 31.823 0.092 0.000 1.003 52 V HN 0.146 nan 8.190 nan 0.000 0.426 53 F N 0.884 120.885 119.950 0.085 0.000 2.626 53 F HA 0.726 5.252 4.527 -0.002 0.000 0.311 53 F C -0.466 175.385 175.800 0.084 0.000 1.088 53 F CA -1.276 56.759 58.000 0.058 0.000 0.949 53 F CB 1.132 40.138 39.000 0.010 0.000 1.322 53 F HN 0.291 nan 8.300 nan 0.000 0.461 54 D N 1.313 121.851 120.400 0.231 0.000 2.313 54 D HA 0.386 5.025 4.640 -0.001 0.000 0.247 54 D C 0.001 176.439 176.300 0.229 0.000 1.094 54 D CA 0.256 54.346 54.000 0.150 0.000 0.925 54 D CB 1.913 42.776 40.800 0.104 0.000 1.188 54 D HN 0.800 nan 8.370 nan 0.000 0.430 55 T N -1.998 112.653 114.554 0.161 0.000 2.942 55 T HA 0.615 4.965 4.350 -0.001 0.000 0.289 55 T C -2.602 172.157 174.700 0.097 0.000 1.044 55 T CA -1.908 60.288 62.100 0.161 0.000 1.023 55 T CB 1.304 70.280 68.868 0.180 0.000 1.123 55 T HN -0.029 nan 8.240 nan 0.000 0.512 56 P HA 0.162 nan 4.420 nan 0.000 0.269 56 P C -0.447 176.882 177.300 0.048 0.000 1.217 56 P CA -0.591 62.538 63.100 0.049 0.000 0.783 56 P CB 0.321 32.043 31.700 0.036 0.000 0.898 57 L N 1.383 122.625 121.223 0.031 0.000 2.395 57 L HA 0.450 4.789 4.340 -0.001 0.000 0.268 57 L C -0.546 176.328 176.870 0.007 0.000 1.223 57 L CA 0.070 54.922 54.840 0.020 0.000 1.093 57 L CB -1.172 40.891 42.059 0.007 0.000 1.349 57 L HN 0.413 nan 8.230 nan 0.000 0.427 58 A N 2.796 125.629 122.820 0.022 0.000 2.541 58 A HA 0.326 4.645 4.320 -0.001 0.000 0.285 58 A C 0.205 177.812 177.584 0.038 0.000 1.058 58 A CA -0.599 51.448 52.037 0.016 0.000 0.886 58 A CB 0.875 19.885 19.000 0.018 0.000 1.411 58 A HN 0.616 nan 8.150 nan 0.000 0.403 59 E N 0.709 120.928 120.200 0.033 0.000 2.072 59 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 59 E C 2.109 178.743 176.600 0.056 0.000 0.985 59 E CA 1.768 58.202 56.400 0.057 0.000 0.801 59 E CB 0.038 29.777 29.700 0.065 0.000 0.750 59 E HN 0.648 nan 8.360 nan 0.000 0.452 60 S N -0.424 115.301 115.700 0.042 0.000 2.359 60 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 60 S C 2.118 176.747 174.600 0.049 0.000 1.035 60 S CA 1.488 59.712 58.200 0.041 0.000 1.018 60 S CB -0.732 62.485 63.200 0.028 0.000 0.876 60 S HN 0.429 nan 8.310 nan 0.000 0.448 61 G N 1.200 110.028 108.800 0.047 0.000 2.442 61 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 61 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 61 G C 1.386 176.339 174.900 0.088 0.000 1.141 61 G CA 0.951 46.082 45.100 0.053 0.000 0.763 61 G HN 0.578 nan 8.290 nan 0.000 0.554 62 I N 1.137 121.776 120.570 0.115 0.000 2.252 62 I HA -0.068 4.101 4.170 -0.001 0.000 0.245 62 I C 3.075 179.317 176.117 0.209 0.000 1.102 62 I CA 0.942 62.360 61.300 0.197 0.000 1.385 62 I CB -0.406 37.691 38.000 0.162 0.000 1.064 62 I HN 0.240 nan 8.210 nan 0.000 0.414 63 G N 0.516 109.391 108.800 0.124 0.000 2.446 63 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 63 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 63 G C 1.730 176.691 174.900 0.102 0.000 1.168 63 G CA 0.859 46.020 45.100 0.102 0.000 0.771 63 G HN 0.491 nan 8.290 nan 0.000 0.551 64 G N 0.617 109.464 108.800 0.079 0.000 2.418 64 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 64 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 64 G C 1.763 176.696 174.900 0.055 0.000 1.158 64 G CA 0.983 46.114 45.100 0.053 0.000 0.771 64 G HN 0.375 nan 8.290 nan 0.000 0.545 65 L N 1.242 122.510 121.223 0.074 0.000 2.017 65 L HA 0.079 4.418 4.340 -0.001 0.000 0.208 65 L C 3.219 180.134 176.870 0.075 0.000 1.073 65 L CA 2.143 56.999 54.840 0.027 0.000 0.745 65 L CB -0.647 41.406 42.059 -0.011 0.000 0.894 65 L HN 0.253 nan 8.230 nan 0.000 0.432 66 A N -0.369 122.615 122.820 0.273 0.000 1.892 66 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 66 A C 2.264 179.948 177.584 0.167 0.000 1.188 66 A CA 2.343 54.597 52.037 0.362 0.000 0.631 66 A CB -0.988 18.205 19.000 0.321 0.000 0.822 66 A HN 0.503 nan 8.150 nan 0.000 0.447 67 I N -0.472 120.159 120.570 0.102 0.000 2.179 67 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 67 I C 2.721 178.852 176.117 0.022 0.000 1.088 67 I CA 1.312 62.641 61.300 0.048 0.000 1.357 67 I CB -0.626 37.389 38.000 0.026 0.000 1.051 67 I HN 0.402 nan 8.210 nan 0.000 0.409 68 G N 0.666 109.475 108.800 0.015 0.000 2.408 68 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 68 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 68 G C 1.715 176.634 174.900 0.031 0.000 1.150 68 G CA 0.424 45.522 45.100 -0.004 0.000 0.776 68 G HN 0.253 nan 8.290 nan 0.000 0.542 69 L N 0.717 121.969 121.223 0.048 0.000 2.083 69 L HA -0.028 4.311 4.340 -0.001 0.000 0.209 69 L C 3.367 180.373 176.870 0.226 0.000 1.083 69 L CA 1.006 55.916 54.840 0.118 0.000 0.752 69 L CB -0.298 41.769 42.059 0.013 0.000 0.899 69 L HN 0.289 nan 8.230 nan 0.000 0.433 70 A N -0.000 122.902 122.820 0.137 0.000 1.933 70 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 70 A C 2.218 179.819 177.584 0.029 0.000 1.175 70 A CA 1.300 53.383 52.037 0.076 0.000 0.628 70 A CB -0.691 18.324 19.000 0.025 0.000 0.814 70 A HN 0.382 nan 8.150 nan 0.000 0.444 71 L N -0.873 120.363 121.223 0.021 0.000 2.265 71 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 71 L C 1.799 178.718 176.870 0.081 0.000 1.117 71 L CA 0.790 55.635 54.840 0.009 0.000 0.782 71 L CB -0.286 41.702 42.059 -0.118 0.000 0.914 71 L HN 0.363 nan 8.230 nan 0.000 0.441 72 Q N -0.190 119.674 119.800 0.108 0.000 2.204 72 Q HA 0.186 4.525 4.340 -0.001 0.000 0.209 72 Q C 1.250 177.251 176.000 0.002 0.000 0.861 72 Q CA 0.642 56.515 55.803 0.117 0.000 0.971 72 Q CB 0.958 29.823 28.738 0.213 0.000 1.095 72 Q HN 0.513 nan 8.270 nan 0.000 0.486 73 G N 0.320 109.105 108.800 -0.025 0.000 2.175 73 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 73 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 73 G C -0.049 174.709 174.900 -0.237 0.000 0.982 73 G CA -0.297 44.707 45.100 -0.159 0.000 0.641 73 G HN 0.282 nan 8.290 nan 0.000 0.527 74 F N -0.111 119.846 119.950 0.012 0.000 2.368 74 F HA 0.676 5.203 4.527 0.000 0.000 0.315 74 F C 1.305 177.121 175.800 0.027 0.000 1.145 74 F CA -0.492 57.526 58.000 0.030 0.000 1.095 74 F CB 0.839 39.871 39.000 0.054 0.000 1.286 74 F HN -0.028 nan 8.300 nan 0.000 0.530 75 R N 2.234 122.891 120.500 0.261 0.000 2.664 75 R HA 0.377 4.717 4.340 -0.001 0.000 0.281 75 R C -2.864 173.522 176.300 0.144 0.000 1.383 75 R CA -1.845 54.340 56.100 0.142 0.000 1.563 75 R CB 0.189 30.539 30.300 0.082 0.000 1.131 75 R HN 0.188 nan 8.270 nan 0.000 0.599 76 P HA 0.033 nan 4.420 nan 0.000 0.276 76 P C -0.833 176.447 177.300 -0.032 0.000 1.230 76 P CA -0.220 62.994 63.100 0.190 0.000 0.776 76 P CB 1.392 33.285 31.700 0.322 0.000 0.888 77 V N 5.243 125.046 119.914 -0.186 0.000 2.260 77 V HA 0.248 4.367 4.120 -0.001 0.000 0.263 77 V C -2.041 173.709 176.094 -0.573 0.000 1.036 77 V CA -1.839 60.284 62.300 -0.296 0.000 0.874 77 V CB 0.640 32.326 31.823 -0.227 0.000 1.116 77 V HN 0.528 nan 8.190 nan 0.000 0.454 78 P HA 0.274 nan 4.420 nan 0.000 0.274 78 P C -0.454 176.590 177.300 -0.426 0.000 1.237 78 P CA -0.137 62.415 63.100 -0.914 0.000 0.793 78 P CB 1.501 32.774 31.700 -0.712 0.000 0.977 79 E N 1.131 121.133 120.200 -0.331 0.000 2.199 79 E HA 0.405 4.754 4.350 -0.001 0.000 0.269 79 E C -0.880 175.677 176.600 -0.071 0.000 0.899 79 E CA -0.763 55.541 56.400 -0.159 0.000 0.772 79 E CB 0.855 30.472 29.700 -0.138 0.000 1.155 79 E HN 0.220 nan 8.360 nan 0.000 0.408 80 I N 4.339 124.907 120.570 -0.004 0.000 2.336 80 I HA 0.065 4.235 4.170 -0.001 0.000 0.292 80 I C 1.321 177.452 176.117 0.024 0.000 0.991 80 I CA 0.099 61.439 61.300 0.068 0.000 1.227 80 I CB 1.299 39.385 38.000 0.143 0.000 1.366 80 I HN 0.838 nan 8.210 nan 0.000 0.466 81 Q N 4.291 124.126 119.800 0.059 0.000 2.124 81 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 81 Q C -0.631 174.984 176.000 -0.642 0.000 0.977 81 Q CA 1.678 57.389 55.803 -0.153 0.000 0.850 81 Q CB 0.340 29.137 28.738 0.098 0.000 0.901 81 Q HN 0.544 nan 8.270 nan 0.000 0.429 82 F N -2.521 117.222 119.950 -0.344 0.000 2.591 82 F HA 0.203 4.729 4.527 -0.002 0.000 0.309 82 F C -0.217 175.309 175.800 -0.456 0.000 1.098 82 F CA -0.996 56.665 58.000 -0.564 0.000 0.937 82 F CB 1.072 39.375 39.000 -1.162 0.000 1.250 82 F HN -0.157 nan 8.300 nan 0.000 0.447 83 F N 1.459 121.285 119.950 -0.207 0.000 2.502 83 F HA 0.119 4.645 4.527 -0.001 0.000 0.298 83 F C 2.041 177.681 175.800 -0.266 0.000 1.111 83 F CA 1.260 59.141 58.000 -0.198 0.000 1.445 83 F CB -0.445 38.460 39.000 -0.158 0.000 1.081 83 F HN 0.599 nan 8.300 nan 0.000 0.558 84 G N -0.549 108.069 108.800 -0.304 0.000 2.501 84 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 84 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 84 G C 1.248 176.049 174.900 -0.166 0.000 1.114 84 G CA 0.497 45.401 45.100 -0.326 0.000 0.757 84 G HN 0.305 nan 8.290 nan 0.000 0.559 85 F N 0.014 119.850 119.950 -0.190 0.000 2.811 85 F HA 0.204 4.732 4.527 0.001 0.000 0.301 85 F C 2.237 177.898 175.800 -0.232 0.000 1.151 85 F CA -1.238 56.683 58.000 -0.132 0.000 1.412 85 F CB -0.737 38.248 39.000 -0.026 0.000 1.113 85 F HN 0.051 nan 8.300 nan 0.000 0.579 86 V N -0.145 119.542 119.914 -0.379 0.000 2.469 86 V HA -0.329 3.790 4.120 -0.001 0.000 0.251 86 V C 2.224 178.163 176.094 -0.259 0.000 1.064 86 V CA 1.930 63.920 62.300 -0.517 0.000 1.066 86 V CB -0.563 30.495 31.823 -1.275 0.000 0.667 86 V HN 0.250 nan 8.190 nan 0.000 0.461 87 Y N 0.763 120.981 120.300 -0.137 0.000 2.241 87 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 87 Y C 2.454 178.328 175.900 -0.042 0.000 1.166 87 Y CA 1.819 59.873 58.100 -0.077 0.000 1.203 87 Y CB -0.785 37.648 38.460 -0.044 0.000 0.977 87 Y HN 0.363 nan 8.280 nan 0.000 0.529 88 E N -0.965 119.308 120.200 0.122 0.000 2.338 88 E HA -0.067 4.282 4.350 -0.001 0.000 0.197 88 E C 1.543 178.169 176.600 0.044 0.000 1.007 88 E CA 0.701 57.141 56.400 0.067 0.000 0.849 88 E CB 0.011 29.738 29.700 0.044 0.000 0.774 88 E HN 0.225 nan 8.360 nan 0.000 0.506 89 V N 0.043 119.975 119.914 0.031 0.000 3.252 89 V HA 0.075 4.194 4.120 -0.001 0.000 0.320 89 V C 0.919 177.025 176.094 0.020 0.000 1.459 89 V CA -0.004 62.312 62.300 0.027 0.000 1.095 89 V CB 0.046 31.890 31.823 0.035 0.000 0.997 89 V HN 0.169 nan 8.190 nan 0.000 0.469 90 M N 0.193 119.805 119.600 0.019 0.000 2.149 90 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 90 M C 1.763 178.079 176.300 0.026 0.000 1.064 90 M CA 2.298 57.610 55.300 0.020 0.000 1.102 90 M CB -0.946 31.680 32.600 0.044 0.000 1.369 90 M HN 0.560 nan 8.290 nan 0.000 0.408 91 D N -0.131 120.285 120.400 0.027 0.000 2.097 91 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 91 D C 1.890 178.206 176.300 0.027 0.000 0.984 91 D CA 1.563 55.578 54.000 0.025 0.000 0.826 91 D CB 0.211 41.024 40.800 0.022 0.000 0.973 91 D HN 0.165 nan 8.370 nan 0.000 0.460 92 S N -0.591 115.127 115.700 0.031 0.000 2.370 92 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 92 S C 2.029 176.652 174.600 0.038 0.000 1.033 92 S CA 0.866 59.088 58.200 0.035 0.000 1.011 92 S CB -0.248 62.978 63.200 0.044 0.000 0.852 92 S HN 0.326 nan 8.310 nan 0.000 0.457 93 I N 0.285 120.878 120.570 0.039 0.000 2.141 93 I HA -0.169 4.001 4.170 -0.001 0.000 0.236 93 I C 2.175 178.313 176.117 0.036 0.000 1.071 93 I CA 1.009 62.335 61.300 0.044 0.000 1.345 93 I CB -0.389 37.644 38.000 0.055 0.000 1.066 93 I HN 0.359 nan 8.210 nan 0.000 0.406 94 C N 0.444 119.761 119.300 0.029 0.000 2.527 94 C HA 0.158 4.618 4.460 -0.001 0.000 0.280 94 C C 2.671 177.669 174.990 0.013 0.000 1.353 94 C CA 0.479 59.508 59.018 0.020 0.000 1.749 94 C CB -1.071 26.680 27.740 0.018 0.000 2.088 94 C HN 0.655 nan 8.230 nan 0.000 0.508 95 G N -0.745 108.066 108.800 0.018 0.000 2.777 95 G HA2 0.054 4.013 3.960 -0.001 0.000 0.211 95 G HA3 0.054 4.013 3.960 -0.001 0.000 0.211 95 G C 1.558 176.472 174.900 0.023 0.000 1.149 95 G CA 0.576 45.686 45.100 0.017 0.000 0.785 95 G HN 0.478 nan 8.290 nan 0.000 0.536 96 Q N -0.662 119.155 119.800 0.028 0.000 2.274 96 Q HA 0.165 4.504 4.340 -0.001 0.000 0.172 96 Q C 2.538 178.562 176.000 0.040 0.000 0.613 96 Q CA 0.540 56.362 55.803 0.032 0.000 0.789 96 Q CB -0.843 27.911 28.738 0.026 0.000 1.125 96 Q HN 0.523 nan 8.270 nan 0.000 0.501 97 M N 0.303 119.927 119.600 0.040 0.000 2.159 97 M HA 0.130 4.609 4.480 -0.001 0.000 0.263 97 M C 1.996 178.329 176.300 0.054 0.000 1.063 97 M CA 2.118 57.446 55.300 0.048 0.000 1.110 97 M CB -0.555 32.073 32.600 0.047 0.000 1.374 97 M HN 0.076 nan 8.290 nan 0.000 0.411 98 A N 1.439 124.285 122.820 0.043 0.000 2.024 98 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 98 A C 2.178 179.788 177.584 0.043 0.000 1.164 98 A CA 1.696 53.754 52.037 0.036 0.000 0.643 98 A CB -0.602 18.407 19.000 0.015 0.000 0.806 98 A HN 0.721 nan 8.150 nan 0.000 0.451 99 R N -1.035 119.497 120.500 0.054 0.000 2.334 99 R HA 0.346 4.685 4.340 -0.001 0.000 0.212 99 R C 1.492 177.889 176.300 0.162 0.000 0.897 99 R CA 0.130 56.279 56.100 0.082 0.000 1.056 99 R CB -0.037 30.297 30.300 0.057 0.000 1.046 99 R HN 0.460 nan 8.270 nan 0.000 0.513 100 I N 1.171 121.819 120.570 0.130 0.000 2.252 100 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 100 I C 2.713 178.940 176.117 0.182 0.000 1.102 100 I CA 1.331 62.715 61.300 0.139 0.000 1.385 100 I CB -0.352 37.709 38.000 0.101 0.000 1.064 100 I HN 0.184 nan 8.210 nan 0.000 0.414 101 R N 0.456 121.069 120.500 0.187 0.000 2.083 101 R HA -0.263 4.076 4.340 -0.001 0.000 0.237 101 R C 2.597 178.999 176.300 0.171 0.000 1.137 101 R CA 1.994 58.205 56.100 0.184 0.000 0.951 101 R CB -0.588 29.812 30.300 0.166 0.000 0.851 101 R HN 0.302 nan 8.270 nan 0.000 0.434 102 Y N 1.207 121.545 120.300 0.063 0.000 2.097 102 Y HA -0.264 4.286 4.550 -0.001 0.000 0.282 102 Y C 2.525 178.455 175.900 0.051 0.000 1.152 102 Y CA 2.216 60.344 58.100 0.047 0.000 1.136 102 Y CB -0.347 38.135 38.460 0.038 0.000 0.975 102 Y HN 0.009 nan 8.280 nan 0.000 0.498 103 R N -0.261 120.395 120.500 0.260 0.000 2.127 103 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 103 R C 1.510 177.839 176.300 0.047 0.000 1.134 103 R CA 1.975 58.166 56.100 0.151 0.000 0.975 103 R CB -0.512 29.894 30.300 0.177 0.000 0.865 103 R HN 0.550 nan 8.270 nan 0.000 0.447 104 T N -3.712 110.891 114.554 0.082 0.000 3.134 104 T HA 0.239 4.588 4.350 -0.001 0.000 0.260 104 T C 0.862 175.575 174.700 0.022 0.000 1.027 104 T CA 0.215 62.370 62.100 0.092 0.000 0.913 104 T CB 0.806 69.814 68.868 0.233 0.000 1.046 104 T HN 0.359 nan 8.240 nan 0.000 0.553 105 G N 0.959 109.736 108.800 -0.039 0.000 2.356 105 G HA2 0.102 4.062 3.960 -0.001 0.000 0.296 105 G HA3 0.102 4.062 3.960 -0.001 0.000 0.296 105 G C 1.140 176.026 174.900 -0.024 0.000 1.022 105 G CA 0.346 45.407 45.100 -0.065 0.000 0.961 105 G HN 1.793 nan 8.290 nan 0.000 0.510 106 G N -0.857 107.953 108.800 0.017 0.000 2.179 106 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 106 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 106 G C 1.237 176.140 174.900 0.004 0.000 0.977 106 G CA 1.369 46.481 45.100 0.020 0.000 0.641 106 G HN 1.538 nan 8.290 nan 0.000 0.533 107 R N -0.261 120.224 120.500 -0.025 0.000 2.092 107 R HA 0.197 4.536 4.340 -0.001 0.000 0.231 107 R C 0.549 176.675 176.300 -0.289 0.000 1.119 107 R CA 1.275 57.277 56.100 -0.164 0.000 0.970 107 R CB -0.247 29.933 30.300 -0.201 0.000 0.864 107 R HN 0.485 nan 8.270 nan 0.000 0.440 108 Y N -1.118 119.234 120.300 0.086 0.000 2.570 108 Y HA 0.407 4.957 4.550 -0.000 0.000 0.345 108 Y C -0.211 175.794 175.900 0.175 0.000 1.014 108 Y CA -0.837 57.325 58.100 0.103 0.000 1.063 108 Y CB 1.773 40.262 38.460 0.047 0.000 1.272 108 Y HN 0.264 nan 8.280 nan 0.000 0.477 109 H N -1.442 117.755 119.070 0.212 0.000 2.990 109 H HA 0.691 5.247 4.556 -0.001 0.000 0.343 109 H C -1.567 173.832 175.328 0.117 0.000 1.270 109 H CA -1.330 54.797 56.048 0.131 0.000 1.118 109 H CB 1.336 31.148 29.762 0.083 0.000 1.861 109 H HN 0.385 nan 8.280 nan 0.000 0.544 110 M N 2.412 122.065 119.600 0.088 0.000 2.182 110 M HA 0.223 4.703 4.480 -0.001 0.000 0.285 110 M C -2.693 173.649 176.300 0.070 0.000 0.956 110 M CA -1.949 53.366 55.300 0.026 0.000 0.878 110 M CB 1.284 33.921 32.600 0.061 0.000 1.373 110 M HN 0.524 nan 8.290 nan 0.000 0.393 111 P HA 0.293 nan 4.420 nan 0.000 0.226 111 P C -0.465 176.865 177.300 0.051 0.000 1.783 111 P CA 0.221 63.377 63.100 0.093 0.000 0.980 111 P CB -0.287 31.482 31.700 0.115 0.000 1.967 112 I N 0.653 121.248 120.570 0.042 0.000 2.441 112 I HA 0.322 4.491 4.170 -0.001 0.000 0.295 112 I C 0.277 176.391 176.117 -0.006 0.000 0.994 112 I CA -0.379 60.933 61.300 0.021 0.000 1.144 112 I CB 2.105 40.124 38.000 0.032 0.000 1.314 112 I HN -0.113 nan 8.210 nan 0.000 0.445 113 T N 6.717 121.242 114.554 -0.047 0.000 2.833 113 T HA 0.528 4.878 4.350 -0.001 0.000 0.297 113 T C -0.189 174.458 174.700 -0.088 0.000 1.015 113 T CA -0.314 61.748 62.100 -0.064 0.000 0.963 113 T CB 0.640 69.441 68.868 -0.112 0.000 0.955 113 T HN 0.245 nan 8.240 nan 0.000 0.449 114 I N 3.869 124.413 120.570 -0.044 0.000 2.312 114 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 114 I C 0.696 176.805 176.117 -0.014 0.000 1.031 114 I CA -0.579 60.694 61.300 -0.046 0.000 1.293 114 I CB 0.767 38.770 38.000 0.006 0.000 1.403 114 I HN 0.295 nan 8.210 nan 0.000 0.484 115 R N 4.209 124.689 120.500 -0.033 0.000 2.368 115 R HA 0.634 4.973 4.340 -0.001 0.000 0.302 115 R C -0.513 175.791 176.300 0.007 0.000 1.002 115 R CA -0.429 55.693 56.100 0.035 0.000 0.929 115 R CB 1.772 32.078 30.300 0.011 0.000 1.073 115 R HN 0.565 nan 8.270 nan 0.000 0.464 116 S N 2.937 118.633 115.700 -0.006 0.000 2.563 116 S HA 0.407 4.876 4.470 -0.001 0.000 0.279 116 S C -2.802 171.778 174.600 -0.033 0.000 1.155 116 S CA -1.344 56.846 58.200 -0.017 0.000 0.928 116 S CB 1.664 64.910 63.200 0.077 0.000 1.107 116 S HN 0.344 nan 8.310 nan 0.000 0.462 117 P HA 0.629 nan 4.420 nan 0.000 0.279 117 P C -1.002 176.339 177.300 0.068 0.000 1.252 117 P CA -0.304 62.743 63.100 -0.088 0.000 0.811 117 P CB 0.400 31.968 31.700 -0.220 0.000 1.035 118 F N -2.507 117.273 119.950 -0.283 0.000 2.817 118 F HA 0.764 5.291 4.527 -0.001 0.000 0.317 118 F C -0.588 174.896 175.800 -0.527 0.000 1.168 118 F CA -0.485 57.355 58.000 -0.267 0.000 0.911 118 F CB 0.769 39.649 39.000 -0.200 0.000 1.337 118 F HN 0.823 nan 8.300 nan 0.000 0.464 119 G N -0.107 108.240 108.800 -0.756 0.000 2.617 119 G HA2 0.497 4.456 3.960 -0.001 0.000 0.686 119 G HA3 0.497 4.456 3.960 -0.001 0.000 0.686 119 G C -0.642 173.958 174.900 -0.501 0.000 1.214 119 G CA -0.299 44.103 45.100 -1.163 0.000 0.796 119 G HN 1.916 nan 8.290 nan 0.000 0.654 120 G N -1.418 107.362 108.800 -0.034 0.000 2.613 120 G HA2 0.880 4.839 3.960 -0.001 0.000 0.303 120 G HA3 0.880 4.839 3.960 -0.001 0.000 0.303 120 G C 1.176 176.226 174.900 0.250 0.000 1.312 120 G CA 0.786 46.014 45.100 0.213 0.000 1.036 120 G HN 2.536 nan 8.290 nan 0.000 0.513 121 G N -2.711 106.247 108.800 0.262 0.000 2.184 121 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.206 121 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.206 121 G C 0.712 175.728 174.900 0.194 0.000 0.995 121 G CA 0.837 46.070 45.100 0.222 0.000 0.651 121 G HN 2.002 nan 8.290 nan 0.000 0.511 122 V N -3.695 116.343 119.914 0.206 0.000 3.159 122 V HA 0.543 4.663 4.120 -0.001 0.000 0.333 122 V C 0.898 177.144 176.094 0.252 0.000 1.424 122 V CA 0.449 62.854 62.300 0.175 0.000 1.125 122 V CB -0.711 31.200 31.823 0.147 0.000 1.075 122 V HN 0.737 nan 8.190 nan 0.000 0.482 123 H N 1.365 120.485 119.070 0.083 0.000 2.756 123 H HA -0.132 4.423 4.556 -0.001 0.000 0.315 123 H C 0.844 176.186 175.328 0.024 0.000 1.210 123 H CA 0.858 56.943 56.048 0.062 0.000 1.150 123 H CB -2.035 27.761 29.762 0.055 0.000 1.463 123 H HN 0.965 nan 8.280 nan 0.000 0.427 124 T N -1.704 112.892 114.554 0.070 0.000 2.828 124 T HA 0.515 4.865 4.350 -0.001 0.000 0.290 124 T C -1.663 172.926 174.700 -0.185 0.000 1.019 124 T CA -1.523 60.533 62.100 -0.073 0.000 1.031 124 T CB 1.729 70.534 68.868 -0.105 0.000 1.001 124 T HN 0.044 nan 8.240 nan 0.000 0.531 125 P HA 0.195 nan 4.420 nan 0.000 0.273 125 P C 0.058 177.149 177.300 -0.348 0.000 1.250 125 P CA -0.619 62.255 63.100 -0.376 0.000 0.793 125 P CB 0.181 31.561 31.700 -0.533 0.000 1.011 126 E N 0.533 120.613 120.200 -0.201 0.000 2.534 126 E HA -0.094 4.256 4.350 -0.001 0.000 0.264 126 E C 0.266 176.878 176.600 0.021 0.000 0.981 126 E CA 0.239 56.568 56.400 -0.118 0.000 0.948 126 E CB -0.197 29.448 29.700 -0.091 0.000 0.934 126 E HN 0.377 nan 8.360 nan 0.000 0.459 127 L N 3.043 124.261 121.223 -0.009 0.000 4.232 127 L HA -0.305 4.034 4.340 -0.001 0.000 0.415 127 L C 0.332 177.167 176.870 -0.057 0.000 1.168 127 L CA 0.429 55.288 54.840 0.031 0.000 0.966 127 L CB -1.367 40.804 42.059 0.186 0.000 2.052 127 L HN 0.710 nan 8.230 nan 0.000 0.887 128 H N -2.633 116.212 119.070 -0.375 0.000 2.516 128 H HA 0.206 4.761 4.556 -0.002 0.000 0.284 128 H C 1.882 177.003 175.328 -0.345 0.000 0.999 128 H CA 1.275 56.998 56.048 -0.541 0.000 1.303 128 H CB 0.486 29.786 29.762 -0.770 0.000 1.452 128 H HN 0.222 nan 8.280 nan 0.000 0.530 129 S N 0.033 115.511 115.700 -0.369 0.000 2.523 129 S HA 0.063 4.532 4.470 -0.001 0.000 0.217 129 S C -0.233 174.023 174.600 -0.575 0.000 0.996 129 S CA -0.260 57.632 58.200 -0.513 0.000 0.921 129 S CB 0.283 63.067 63.200 -0.694 0.000 0.829 129 S HN 0.345 nan 8.310 nan 0.000 0.495 130 D N 2.373 122.474 120.400 -0.498 0.000 2.506 130 D HA 0.069 4.709 4.640 -0.001 0.000 0.234 130 D C -0.227 176.120 176.300 0.079 0.000 1.143 130 D CA 0.766 54.650 54.000 -0.193 0.000 0.871 130 D CB 0.381 41.129 40.800 -0.086 0.000 1.190 130 D HN -0.045 nan 8.370 nan 0.000 0.459 131 S N 1.538 117.363 115.700 0.209 0.000 2.415 131 S HA 0.246 4.715 4.470 -0.001 0.000 0.313 131 S C 0.687 175.372 174.600 0.143 0.000 1.067 131 S CA -0.568 57.770 58.200 0.231 0.000 1.099 131 S CB 0.149 63.541 63.200 0.320 0.000 0.991 131 S HN 0.327 nan 8.310 nan 0.000 0.491 132 L N 2.907 124.198 121.223 0.113 0.000 2.959 132 L HA 0.167 4.506 4.340 -0.001 0.000 0.259 132 L C 2.282 179.247 176.870 0.158 0.000 1.185 132 L CA -0.094 54.806 54.840 0.100 0.000 0.998 132 L CB 0.022 42.023 42.059 -0.098 0.000 1.337 132 L HN 0.588 nan 8.230 nan 0.000 0.555 133 E N 0.970 121.196 120.200 0.043 0.000 2.160 133 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 133 E C 1.812 178.403 176.600 -0.015 0.000 0.991 133 E CA 1.645 58.009 56.400 -0.060 0.000 0.810 133 E CB -0.306 29.259 29.700 -0.226 0.000 0.742 133 E HN 0.392 nan 8.360 nan 0.000 0.466 134 G N 1.746 110.562 108.800 0.026 0.000 2.450 134 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 134 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 134 G C 1.791 176.710 174.900 0.032 0.000 1.130 134 G CA 1.063 46.179 45.100 0.028 0.000 0.760 134 G HN 0.237 nan 8.290 nan 0.000 0.557 135 L N 0.548 121.802 121.223 0.053 0.000 2.007 135 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 135 L C 3.109 180.003 176.870 0.040 0.000 1.073 135 L CA 1.262 56.133 54.840 0.050 0.000 0.744 135 L CB -0.802 41.288 42.059 0.052 0.000 0.898 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 V N -2.445 117.506 119.914 0.062 0.000 2.626 136 V HA -0.091 4.028 4.120 -0.001 0.000 0.252 136 V C 2.578 178.674 176.094 0.004 0.000 1.067 136 V CA 1.309 63.640 62.300 0.051 0.000 1.081 136 V CB -1.296 30.593 31.823 0.109 0.000 0.686 136 V HN 0.325 nan 8.190 nan 0.000 0.468 137 A N -0.055 122.753 122.820 -0.020 0.000 2.076 137 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 137 A C 2.169 179.736 177.584 -0.029 0.000 1.160 137 A CA 1.823 53.833 52.037 -0.046 0.000 0.653 137 A CB -0.548 18.408 19.000 -0.073 0.000 0.801 137 A HN 0.699 nan 8.150 nan 0.000 0.455 138 Q N -1.262 118.531 119.800 -0.013 0.000 2.403 138 Q HA 0.021 4.360 4.340 -0.001 0.000 0.203 138 Q C 0.223 176.214 176.000 -0.014 0.000 0.932 138 Q CA 0.119 55.915 55.803 -0.011 0.000 0.945 138 Q CB 0.208 28.946 28.738 -0.000 0.000 1.045 138 Q HN 0.640 nan 8.270 nan 0.000 0.511 139 Q N 1.772 121.564 119.800 -0.014 0.000 2.368 139 Q HA 0.260 4.600 4.340 -0.001 0.000 0.256 139 Q C -2.588 173.395 176.000 -0.029 0.000 0.980 139 Q CA -2.385 53.407 55.803 -0.019 0.000 0.887 139 Q CB 1.212 29.946 28.738 -0.006 0.000 1.221 139 Q HN -0.145 nan 8.270 nan 0.000 0.458 140 P HA 0.172 nan 4.420 nan 0.000 0.265 140 P C 0.308 177.581 177.300 -0.045 0.000 1.193 140 P CA 1.079 64.147 63.100 -0.053 0.000 0.765 140 P CB 0.817 32.465 31.700 -0.088 0.000 0.823 141 G N 1.269 110.056 108.800 -0.022 0.000 2.176 141 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.232 141 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.232 141 G C -0.219 174.689 174.900 0.013 0.000 0.986 141 G CA -0.438 44.663 45.100 0.003 0.000 0.643 141 G HN 0.446 nan 8.290 nan 0.000 0.522 142 L N 0.223 121.448 121.223 0.002 0.000 2.334 142 L HA 0.677 5.016 4.340 -0.001 0.000 0.273 142 L C 0.230 177.096 176.870 -0.007 0.000 1.013 142 L CA -0.976 53.866 54.840 0.004 0.000 0.816 142 L CB 1.854 43.916 42.059 0.004 0.000 1.278 142 L HN -0.032 nan 8.230 nan 0.000 0.431 143 K N 1.659 122.055 120.400 -0.007 0.000 2.259 143 K HA 0.676 4.995 4.320 -0.001 0.000 0.252 143 K C -1.414 175.162 176.600 -0.040 0.000 0.936 143 K CA -0.746 55.529 56.287 -0.021 0.000 0.810 143 K CB 2.748 35.244 32.500 -0.008 0.000 1.143 143 K HN 0.219 nan 8.250 nan 0.000 0.427 144 V N 2.829 122.698 119.914 -0.075 0.000 2.407 144 V HA 0.329 4.449 4.120 -0.001 0.000 0.291 144 V C -0.574 175.426 176.094 -0.156 0.000 1.018 144 V CA -0.952 61.271 62.300 -0.129 0.000 0.842 144 V CB 1.547 33.273 31.823 -0.161 0.000 0.996 144 V HN 0.449 nan 8.190 nan 0.000 0.426 145 V N 6.246 126.058 119.914 -0.169 0.000 2.555 145 V HA 0.589 4.709 4.120 -0.001 0.000 0.302 145 V C -0.310 175.566 176.094 -0.363 0.000 1.038 145 V CA -0.425 61.761 62.300 -0.190 0.000 0.887 145 V CB 2.100 33.891 31.823 -0.054 0.000 0.991 145 V HN 0.761 nan 8.190 nan 0.000 0.434 146 I N 6.294 126.691 120.570 -0.288 0.000 2.595 146 I HA 0.314 4.483 4.170 -0.001 0.000 0.276 146 I C -2.574 173.473 176.117 -0.116 0.000 1.109 146 I CA -1.408 59.760 61.300 -0.221 0.000 1.084 146 I CB 2.173 40.143 38.000 -0.051 0.000 1.206 146 I HN 0.442 nan 8.210 nan 0.000 0.486 147 P HA 0.173 nan 4.420 nan 0.000 0.274 147 P C 0.399 177.715 177.300 0.027 0.000 1.237 147 P CA -0.185 62.885 63.100 -0.049 0.000 0.793 147 P CB 1.607 33.276 31.700 -0.051 0.000 0.977 148 S N -1.203 114.547 115.700 0.084 0.000 2.632 148 S HA 0.165 4.634 4.470 -0.001 0.000 0.237 148 S C 0.551 175.270 174.600 0.198 0.000 1.037 148 S CA 0.131 58.391 58.200 0.101 0.000 1.009 148 S CB -0.470 62.781 63.200 0.085 0.000 0.974 148 S HN 0.675 nan 8.310 nan 0.000 0.544 149 T N -1.706 112.981 114.554 0.222 0.000 2.906 149 T HA 0.638 4.987 4.350 -0.001 0.000 0.295 149 T C -2.732 172.059 174.700 0.152 0.000 1.075 149 T CA -1.748 60.536 62.100 0.307 0.000 1.005 149 T CB 1.539 70.641 68.868 0.390 0.000 1.136 149 T HN -0.257 nan 8.240 nan 0.000 0.498 150 P HA -0.099 nan 4.420 nan 0.000 0.215 150 P C 1.116 178.501 177.300 0.142 0.000 1.157 150 P CA 0.941 64.051 63.100 0.016 0.000 0.868 150 P CB -0.184 31.449 31.700 -0.112 0.000 0.788 151 Y N 0.888 121.246 120.300 0.097 0.000 2.128 151 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 151 Y C 1.872 177.914 175.900 0.237 0.000 1.154 151 Y CA 1.819 60.026 58.100 0.177 0.000 1.149 151 Y CB -0.778 37.749 38.460 0.110 0.000 0.976 151 Y HN -0.094 nan 8.280 nan 0.000 0.505 152 D N -0.023 120.547 120.400 0.284 0.000 2.117 152 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 152 D C 2.290 178.664 176.300 0.124 0.000 0.982 152 D CA 1.359 55.475 54.000 0.194 0.000 0.828 152 D CB -0.539 40.386 40.800 0.209 0.000 0.967 152 D HN 0.492 nan 8.370 nan 0.000 0.464 153 A N 1.315 124.223 122.820 0.147 0.000 1.877 153 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 153 A C 2.112 179.781 177.584 0.141 0.000 1.186 153 A CA 2.011 54.190 52.037 0.237 0.000 0.620 153 A CB -0.497 18.637 19.000 0.223 0.000 0.822 153 A HN 0.214 nan 8.150 nan 0.000 0.443 154 K N -0.648 119.746 120.400 -0.009 0.000 2.025 154 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 154 K C 2.014 178.378 176.600 -0.393 0.000 1.049 154 K CA 1.518 57.695 56.287 -0.183 0.000 0.933 154 K CB -0.606 31.793 32.500 -0.169 0.000 0.714 154 K HN 0.325 nan 8.250 nan 0.000 0.438 155 G N 1.276 109.808 108.800 -0.447 0.000 2.402 155 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 155 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 155 G C 1.488 176.274 174.900 -0.190 0.000 1.162 155 G CA 0.734 45.539 45.100 -0.492 0.000 0.777 155 G HN 0.229 nan 8.290 nan 0.000 0.539 156 L N -0.438 120.770 121.223 -0.025 0.000 2.109 156 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 156 L C 2.600 179.502 176.870 0.053 0.000 1.086 156 L CA 0.159 55.057 54.840 0.096 0.000 0.760 156 L CB -0.302 41.899 42.059 0.237 0.000 0.910 156 L HN 0.184 nan 8.230 nan 0.000 0.437 157 L N 0.115 121.275 121.223 -0.104 0.000 2.056 157 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 157 L C 2.280 178.945 176.870 -0.342 0.000 1.078 157 L CA 1.668 56.187 54.840 -0.535 0.000 0.749 157 L CB -0.355 41.224 42.059 -0.800 0.000 0.901 157 L HN 0.090 nan 8.230 nan 0.000 0.433 158 I N -1.184 119.220 120.570 -0.278 0.000 2.179 158 I HA -0.321 3.848 4.170 -0.001 0.000 0.242 158 I C 2.393 178.416 176.117 -0.156 0.000 1.088 158 I CA 1.432 62.596 61.300 -0.227 0.000 1.357 158 I CB -0.450 37.393 38.000 -0.263 0.000 1.051 158 I HN 0.191 nan 8.210 nan 0.000 0.409 159 S N 0.622 116.247 115.700 -0.124 0.000 2.370 159 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 159 S C 2.229 176.799 174.600 -0.051 0.000 1.033 159 S CA 1.383 59.544 58.200 -0.064 0.000 1.011 159 S CB -0.375 62.809 63.200 -0.027 0.000 0.852 159 S HN 0.556 nan 8.310 nan 0.000 0.457 160 A N 1.480 124.262 122.820 -0.063 0.000 1.877 160 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 160 A C 2.075 179.616 177.584 -0.071 0.000 1.186 160 A CA 1.279 53.288 52.037 -0.046 0.000 0.620 160 A CB -0.723 18.253 19.000 -0.040 0.000 0.822 160 A HN 0.488 nan 8.150 nan 0.000 0.443 161 I N -1.086 119.410 120.570 -0.124 0.000 2.226 161 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 161 I C 2.751 178.835 176.117 -0.055 0.000 1.100 161 I CA 1.383 62.619 61.300 -0.106 0.000 1.374 161 I CB -0.335 37.577 38.000 -0.148 0.000 1.057 161 I HN 0.273 nan 8.210 nan 0.000 0.413 162 R N 0.351 120.818 120.500 -0.055 0.000 2.148 162 R HA -0.087 4.252 4.340 -0.001 0.000 0.227 162 R C 0.874 177.171 176.300 -0.005 0.000 1.103 162 R CA 0.398 56.480 56.100 -0.029 0.000 0.983 162 R CB -0.290 29.988 30.300 -0.037 0.000 0.874 162 R HN 0.324 nan 8.270 nan 0.000 0.451 163 D N 0.800 121.197 120.400 -0.005 0.000 2.488 163 D HA -0.074 4.565 4.640 -0.001 0.000 0.238 163 D C 0.002 176.328 176.300 0.044 0.000 1.138 163 D CA 0.431 54.439 54.000 0.013 0.000 0.873 163 D CB 0.577 41.384 40.800 0.011 0.000 1.183 163 D HN 0.044 nan 8.370 nan 0.000 0.458 164 N N 2.934 121.667 118.700 0.054 0.000 2.268 164 N HA 0.053 4.793 4.740 -0.001 0.000 0.204 164 N C -0.658 174.965 175.510 0.189 0.000 1.124 164 N CA 0.068 53.197 53.050 0.133 0.000 0.838 164 N CB 0.548 39.055 38.487 0.033 0.000 0.994 164 N HN 0.481 nan 8.380 nan 0.000 0.489 165 D N -0.033 120.432 120.400 0.108 0.000 2.493 165 D HA 0.366 5.005 4.640 -0.001 0.000 0.239 165 D C -2.680 173.663 176.300 0.071 0.000 1.049 165 D CA -1.480 52.583 54.000 0.105 0.000 1.008 165 D CB 1.846 42.692 40.800 0.077 0.000 1.398 165 D HN -0.170 nan 8.370 nan 0.000 0.513 166 P HA 0.107 nan 4.420 nan 0.000 0.271 166 P C -0.705 176.612 177.300 0.029 0.000 1.220 166 P CA -0.100 63.026 63.100 0.042 0.000 0.768 166 P CB 0.683 32.409 31.700 0.043 0.000 0.848 167 V N 5.188 125.115 119.914 0.022 0.000 2.540 167 V HA 0.330 4.449 4.120 -0.001 0.000 0.302 167 V C 0.039 176.144 176.094 0.019 0.000 1.035 167 V CA -0.680 61.633 62.300 0.022 0.000 0.873 167 V CB 1.894 33.739 31.823 0.036 0.000 0.992 167 V HN 0.361 nan 8.190 nan 0.000 0.428 168 I N 4.648 125.213 120.570 -0.008 0.000 2.312 168 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 168 I C -0.509 175.568 176.117 -0.066 0.000 1.031 168 I CA -0.094 61.170 61.300 -0.059 0.000 1.293 168 I CB 0.617 38.544 38.000 -0.121 0.000 1.403 168 I HN 0.566 nan 8.210 nan 0.000 0.484 169 F N 7.842 127.674 119.950 -0.196 0.000 2.308 169 F HA 0.478 5.005 4.527 -0.001 0.000 0.370 169 F C -0.533 175.138 175.800 -0.215 0.000 1.100 169 F CA -0.548 57.350 58.000 -0.171 0.000 1.108 169 F CB 0.697 39.627 39.000 -0.117 0.000 1.293 169 F HN 0.251 nan 8.300 nan 0.000 0.478 170 L N 6.051 126.970 121.223 -0.506 0.000 2.272 170 L HA 0.416 4.755 4.340 -0.001 0.000 0.289 170 L C -0.558 176.212 176.870 -0.166 0.000 1.032 170 L CA -0.488 54.103 54.840 -0.416 0.000 0.810 170 L CB 1.354 42.965 42.059 -0.746 0.000 1.205 170 L HN 0.514 nan 8.230 nan 0.000 0.422 171 E N 2.519 122.704 120.200 -0.024 0.000 2.114 171 E HA 0.213 4.563 4.350 -0.001 0.000 0.266 171 E C -0.737 175.609 176.600 -0.424 0.000 0.896 171 E CA -0.682 55.611 56.400 -0.177 0.000 0.750 171 E CB 1.412 31.044 29.700 -0.114 0.000 1.121 171 E HN 0.377 nan 8.360 nan 0.000 0.413 172 H N 4.471 123.203 119.070 -0.564 0.000 2.899 172 H HA 0.063 4.618 4.556 -0.001 0.000 0.303 172 H C 1.027 175.829 175.328 -0.877 0.000 1.042 172 H CA 0.208 55.718 56.048 -0.897 0.000 1.479 172 H CB 0.704 30.053 29.762 -0.689 0.000 1.493 172 H HN 0.670 nan 8.280 nan 0.000 0.534 173 L N 4.063 124.821 121.223 -0.775 0.000 2.043 173 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 173 L C 2.632 179.388 176.870 -0.190 0.000 1.075 173 L CA 1.601 56.097 54.840 -0.573 0.000 0.752 173 L CB -0.229 41.599 42.059 -0.385 0.000 0.891 173 L HN 0.527 nan 8.230 nan 0.000 0.432 174 K N 0.104 120.544 120.400 0.068 0.000 2.288 174 K HA -0.079 4.241 4.320 -0.001 0.000 0.201 174 K C 1.795 178.382 176.600 -0.022 0.000 1.048 174 K CA 0.765 57.084 56.287 0.052 0.000 0.956 174 K CB 0.138 32.672 32.500 0.057 0.000 0.746 174 K HN 0.331 nan 8.250 nan 0.000 0.461 175 L N -0.422 120.757 121.223 -0.074 0.000 2.585 175 L HA 0.016 4.355 4.340 -0.001 0.000 0.226 175 L C 1.420 178.309 176.870 0.032 0.000 1.113 175 L CA -0.131 54.686 54.840 -0.038 0.000 0.876 175 L CB -0.154 41.856 42.059 -0.082 0.000 1.072 175 L HN 0.088 nan 8.230 nan 0.000 0.468 176 Y N 1.853 122.130 120.300 -0.038 0.000 2.151 176 Y HA -0.216 4.333 4.550 -0.001 0.000 0.284 176 Y C 1.502 177.381 175.900 -0.035 0.000 1.166 176 Y CA 1.222 59.291 58.100 -0.052 0.000 1.163 176 Y CB -0.112 38.293 38.460 -0.091 0.000 0.974 176 Y HN 0.175 nan 8.280 nan 0.000 0.511 177 R N -1.362 119.234 120.500 0.159 0.000 2.688 177 R HA 0.218 4.558 4.340 -0.001 0.000 0.396 177 R C 1.127 177.472 176.300 0.075 0.000 1.081 177 R CA 0.622 56.769 56.100 0.078 0.000 1.093 177 R CB 0.106 30.450 30.300 0.073 0.000 1.338 177 R HN 0.102 nan 8.270 nan 0.000 0.613 178 S N 0.320 116.085 115.700 0.109 0.000 2.446 178 S HA 0.091 4.561 4.470 -0.001 0.000 0.225 178 S C 0.469 175.211 174.600 0.237 0.000 1.016 178 S CA 0.167 58.448 58.200 0.135 0.000 0.943 178 S CB -0.339 62.918 63.200 0.095 0.000 0.786 178 S HN 0.396 nan 8.310 nan 0.000 0.508 179 F N -1.027 118.895 119.950 -0.047 0.000 2.741 179 F HA 0.811 5.337 4.527 -0.001 0.000 0.311 179 F C -0.730 175.069 175.800 -0.002 0.000 1.149 179 F CA -1.484 56.495 58.000 -0.034 0.000 0.930 179 F CB 0.608 39.572 39.000 -0.061 0.000 1.312 179 F HN 0.129 nan 8.300 nan 0.000 0.450 180 R N 1.223 121.662 120.500 -0.102 0.000 2.540 180 R HA 0.865 5.204 4.340 -0.001 0.000 0.287 180 R C -1.311 174.915 176.300 -0.123 0.000 0.980 180 R CA -0.487 55.502 56.100 -0.186 0.000 0.966 180 R CB 1.393 31.665 30.300 -0.046 0.000 1.106 180 R HN 1.044 nan 8.270 nan 0.000 0.480 181 Q N 0.896 120.607 119.800 -0.147 0.000 2.345 181 Q HA 0.346 4.685 4.340 -0.001 0.000 0.275 181 Q C -1.229 174.782 176.000 0.019 0.000 1.063 181 Q CA -0.814 54.984 55.803 -0.010 0.000 0.819 181 Q CB 2.159 30.904 28.738 0.012 0.000 1.356 181 Q HN 0.716 nan 8.270 nan 0.000 0.418 182 E N 1.645 121.871 120.200 0.043 0.000 2.493 182 E HA 0.191 4.540 4.350 -0.001 0.000 0.255 182 E C -1.592 175.065 176.600 0.094 0.000 0.999 182 E CA 0.368 56.796 56.400 0.045 0.000 0.934 182 E CB 0.591 30.305 29.700 0.022 0.000 0.940 182 E HN 0.326 nan 8.360 nan 0.000 0.473 183 V N 7.953 127.933 119.914 0.111 0.000 2.483 183 V HA 0.356 4.475 4.120 -0.001 0.000 0.297 183 V C -2.224 173.957 176.094 0.144 0.000 1.027 183 V CA -2.102 60.310 62.300 0.186 0.000 0.855 183 V CB 1.890 33.820 31.823 0.178 0.000 0.995 183 V HN 0.728 nan 8.190 nan 0.000 0.424 184 P HA 0.172 nan 4.420 nan 0.000 0.266 184 P C -0.377 177.022 177.300 0.164 0.000 1.195 184 P CA -0.047 63.106 63.100 0.089 0.000 0.768 184 P CB 0.599 32.280 31.700 -0.031 0.000 0.838 185 E N 1.305 121.571 120.200 0.110 0.000 2.371 185 E HA 0.509 4.858 4.350 -0.001 0.000 0.257 185 E C 0.931 177.600 176.600 0.115 0.000 1.134 185 E CA 0.370 56.829 56.400 0.099 0.000 0.919 185 E CB -0.046 29.691 29.700 0.063 0.000 1.025 185 E HN 0.690 nan 8.360 nan 0.000 0.438 186 G N 0.786 109.638 108.800 0.087 0.000 2.782 186 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.228 186 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.228 186 G C -0.838 174.118 174.900 0.092 0.000 1.372 186 G CA -0.175 44.970 45.100 0.076 0.000 0.862 186 G HN 0.648 nan 8.290 nan 0.000 0.547 187 E N -0.570 119.668 120.200 0.063 0.000 2.277 187 E HA 0.762 5.111 4.350 -0.001 0.000 0.274 187 E C -0.138 176.529 176.600 0.113 0.000 1.022 187 E CA -0.411 55.992 56.400 0.006 0.000 0.853 187 E CB 1.203 30.886 29.700 -0.029 0.000 1.086 187 E HN 1.752 nan 8.360 nan 0.000 0.397 188 Y N -1.452 118.823 120.300 -0.042 0.000 2.656 188 Y HA 0.703 5.253 4.550 -0.001 0.000 0.334 188 Y C -1.078 174.784 175.900 -0.063 0.000 1.179 188 Y CA -0.881 57.195 58.100 -0.040 0.000 1.050 188 Y CB 1.047 39.488 38.460 -0.032 0.000 1.308 188 Y HN 0.745 nan 8.280 nan 0.000 0.456 189 T N -0.133 114.465 114.554 0.074 0.000 2.916 189 T HA 0.843 5.193 4.350 -0.001 0.000 0.292 189 T C -1.174 173.588 174.700 0.105 0.000 1.064 189 T CA -0.780 61.306 62.100 -0.023 0.000 1.011 189 T CB 2.158 71.017 68.868 -0.015 0.000 1.152 189 T HN 0.763 nan 8.240 nan 0.000 0.510 190 I N 1.900 122.500 120.570 0.049 0.000 2.533 190 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 190 I C -2.491 173.662 176.117 0.059 0.000 1.056 190 I CA -2.841 58.515 61.300 0.093 0.000 1.057 190 I CB 2.896 40.964 38.000 0.113 0.000 1.240 190 I HN 0.473 nan 8.210 nan 0.000 0.423 191 P HA 0.194 nan 4.420 nan 0.000 0.268 191 P C -0.432 176.891 177.300 0.039 0.000 1.204 191 P CA 0.114 63.239 63.100 0.042 0.000 0.768 191 P CB 0.474 32.199 31.700 0.041 0.000 0.842 192 I N 1.722 122.309 120.570 0.029 0.000 2.588 192 I HA 0.237 4.407 4.170 -0.001 0.000 0.283 192 I C 1.558 177.684 176.117 0.014 0.000 1.119 192 I CA 0.731 62.045 61.300 0.023 0.000 1.419 192 I CB -0.121 37.892 38.000 0.020 0.000 1.394 192 I HN 0.712 nan 8.210 nan 0.000 0.562 193 G N 4.198 113.001 108.800 0.005 0.000 2.141 193 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 193 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 193 G C -0.040 174.864 174.900 0.007 0.000 0.982 193 G CA -0.076 45.023 45.100 -0.001 0.000 0.662 193 G HN 0.627 nan 8.290 nan 0.000 0.527 194 K N 0.484 120.895 120.400 0.018 0.000 2.450 194 K HA 0.786 5.105 4.320 -0.001 0.000 0.257 194 K C 0.524 177.146 176.600 0.035 0.000 0.953 194 K CA 0.217 56.521 56.287 0.028 0.000 0.844 194 K CB 1.153 33.676 32.500 0.040 0.000 1.103 194 K HN 0.715 nan 8.250 nan 0.000 0.429 195 A N 3.099 125.937 122.820 0.030 0.000 2.272 195 A HA 0.519 4.838 4.320 -0.001 0.000 0.275 195 A C -0.672 176.940 177.584 0.046 0.000 1.096 195 A CA -0.112 51.948 52.037 0.037 0.000 0.822 195 A CB 0.279 19.296 19.000 0.028 0.000 1.088 195 A HN 0.912 nan 8.150 nan 0.000 0.495 196 D N -1.213 119.218 120.400 0.051 0.000 2.583 196 D HA 0.333 4.972 4.640 -0.001 0.000 0.248 196 D C -1.204 175.118 176.300 0.037 0.000 1.209 196 D CA -0.564 53.464 54.000 0.047 0.000 0.848 196 D CB 0.573 41.410 40.800 0.063 0.000 1.431 196 D HN 0.151 nan 8.370 nan 0.000 0.436 197 I N 2.094 122.679 120.570 0.025 0.000 2.322 197 I HA 0.126 4.295 4.170 -0.001 0.000 0.292 197 I C 1.358 177.482 176.117 0.011 0.000 1.060 197 I CA -0.439 60.871 61.300 0.016 0.000 1.309 197 I CB 0.829 38.834 38.000 0.008 0.000 1.415 197 I HN 0.335 nan 8.210 nan 0.000 0.492 198 K N 5.124 125.531 120.400 0.012 0.000 2.243 198 K HA 0.094 4.414 4.320 -0.001 0.000 0.201 198 K C 0.786 177.381 176.600 -0.009 0.000 1.051 198 K CA 0.546 56.836 56.287 0.005 0.000 0.970 198 K CB 0.409 32.914 32.500 0.009 0.000 0.755 198 K HN 0.489 nan 8.250 nan 0.000 0.465 199 R N 1.077 121.571 120.500 -0.009 0.000 2.510 199 R HA 0.135 4.474 4.340 -0.001 0.000 0.287 199 R C -1.278 175.015 176.300 -0.011 0.000 1.084 199 R CA -0.244 55.847 56.100 -0.015 0.000 0.934 199 R CB 1.492 31.777 30.300 -0.023 0.000 1.201 199 R HN -0.070 nan 8.270 nan 0.000 0.431 200 E N 1.925 122.119 120.200 -0.011 0.000 2.360 200 E HA 0.365 4.714 4.350 -0.001 0.000 0.269 200 E C -0.557 176.038 176.600 -0.009 0.000 1.022 200 E CA 0.284 56.679 56.400 -0.008 0.000 0.887 200 E CB 1.121 30.816 29.700 -0.009 0.000 0.990 200 E HN 0.763 nan 8.360 nan 0.000 0.426 201 G N 1.957 110.754 108.800 -0.006 0.000 2.649 201 G HA2 0.264 4.223 3.960 -0.001 0.000 0.290 201 G HA3 0.264 4.223 3.960 -0.001 0.000 0.290 201 G C -0.484 174.414 174.900 -0.004 0.000 1.426 201 G CA -0.493 44.603 45.100 -0.006 0.000 0.794 201 G HN 0.539 nan 8.290 nan 0.000 0.483 202 K N -1.716 118.682 120.400 -0.003 0.000 2.502 202 K HA 0.294 4.613 4.320 -0.001 0.000 0.211 202 K C -0.071 176.528 176.600 -0.001 0.000 1.259 202 K CA -0.009 56.276 56.287 -0.002 0.000 0.983 202 K CB 0.958 33.457 32.500 -0.002 0.000 1.054 202 K HN 0.224 nan 8.250 nan 0.000 0.572 203 D N 0.959 121.359 120.400 -0.001 0.000 2.324 203 D HA 0.226 4.865 4.640 -0.001 0.000 0.212 203 D C 0.242 176.543 176.300 0.000 0.000 0.984 203 D CA 0.455 54.456 54.000 0.001 0.000 0.885 203 D CB 1.181 41.982 40.800 0.002 0.000 0.996 203 D HN 0.214 nan 8.370 nan 0.000 0.505 204 I N 0.240 120.809 120.570 -0.002 0.000 2.775 204 I HA 0.135 4.304 4.170 -0.001 0.000 0.295 204 I C -1.356 174.757 176.117 -0.006 0.000 1.287 204 I CA -0.312 60.985 61.300 -0.005 0.000 1.029 204 I CB 2.398 40.395 38.000 -0.005 0.000 1.282 204 I HN -0.326 nan 8.210 nan 0.000 0.426 205 T N 7.724 122.273 114.554 -0.007 0.000 2.743 205 T HA 0.537 4.887 4.350 -0.001 0.000 0.293 205 T C -0.185 174.512 174.700 -0.005 0.000 0.945 205 T CA -0.092 62.005 62.100 -0.005 0.000 1.030 205 T CB 0.331 69.196 68.868 -0.004 0.000 0.912 205 T HN 0.263 nan 8.240 nan 0.000 0.483 206 I N 4.731 125.300 120.570 -0.003 0.000 2.354 206 I HA 0.406 4.576 4.170 -0.001 0.000 0.286 206 I C -0.335 175.788 176.117 0.009 0.000 1.007 206 I CA -0.724 60.575 61.300 -0.002 0.000 1.167 206 I CB 1.087 39.083 38.000 -0.007 0.000 1.320 206 I HN 0.462 nan 8.210 nan 0.000 0.458 207 I N 6.162 126.743 120.570 0.018 0.000 2.336 207 I HA 0.690 4.859 4.170 -0.001 0.000 0.292 207 I C 0.288 176.441 176.117 0.060 0.000 0.991 207 I CA 0.072 61.397 61.300 0.042 0.000 1.227 207 I CB 1.427 39.454 38.000 0.045 0.000 1.366 207 I HN 0.671 nan 8.210 nan 0.000 0.466 208 A N 5.770 128.640 122.820 0.082 0.000 2.593 208 A HA 0.927 5.247 4.320 -0.001 0.000 0.290 208 A C -1.666 176.026 177.584 0.181 0.000 1.126 208 A CA -0.523 51.558 52.037 0.072 0.000 0.695 208 A CB 1.661 20.654 19.000 -0.011 0.000 1.290 208 A HN 0.686 nan 8.150 nan 0.000 0.414 209 Y N -2.252 118.066 120.300 0.031 0.000 2.609 209 Y HA 0.734 5.283 4.550 -0.001 0.000 0.336 209 Y C 0.572 176.516 175.900 0.072 0.000 1.129 209 Y CA -0.657 57.467 58.100 0.039 0.000 1.040 209 Y CB 0.382 38.858 38.460 0.027 0.000 1.310 209 Y HN 2.443 nan 8.280 nan 0.000 0.460 210 G N 0.991 109.913 108.800 0.203 0.000 2.547 210 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.271 210 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.271 210 G C 0.966 175.817 174.900 -0.082 0.000 1.209 210 G CA 0.966 46.154 45.100 0.146 0.000 0.959 210 G HN 1.880 nan 8.290 nan 0.000 0.563 211 A N -1.297 121.334 122.820 -0.316 0.000 2.121 211 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 211 A C 2.416 179.900 177.584 -0.166 0.000 1.154 211 A CA 2.527 54.307 52.037 -0.428 0.000 0.679 211 A CB -0.350 18.128 19.000 -0.871 0.000 0.795 211 A HN 0.635 nan 8.150 nan 0.000 0.458 212 M N -0.459 119.060 119.600 -0.136 0.000 2.557 212 M HA -0.030 4.450 4.480 -0.001 0.000 0.259 212 M C 1.924 178.187 176.300 -0.062 0.000 1.086 212 M CA 0.744 55.985 55.300 -0.098 0.000 1.096 212 M CB -1.124 31.381 32.600 -0.159 0.000 1.424 212 M HN 0.247 nan 8.290 nan 0.000 0.488 213 V N -0.500 119.390 119.914 -0.041 0.000 2.307 213 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 213 V C 2.404 178.487 176.094 -0.019 0.000 1.045 213 V CA 2.180 64.473 62.300 -0.012 0.000 1.024 213 V CB -1.060 30.775 31.823 0.020 0.000 0.651 213 V HN 0.443 nan 8.190 nan 0.000 0.449 214 H N 0.466 119.464 119.070 -0.120 0.000 2.353 214 H HA -0.135 4.421 4.556 -0.001 0.000 0.300 214 H C 2.267 177.528 175.328 -0.112 0.000 1.090 214 H CA 1.867 57.823 56.048 -0.154 0.000 1.327 214 H CB 0.063 29.703 29.762 -0.203 0.000 1.383 214 H HN 0.328 nan 8.280 nan 0.000 0.508 215 E N 0.052 120.184 120.200 -0.114 0.000 2.110 215 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 215 E C 2.457 179.015 176.600 -0.069 0.000 0.988 215 E CA 1.222 57.572 56.400 -0.084 0.000 0.804 215 E CB -0.287 29.430 29.700 0.027 0.000 0.745 215 E HN 0.475 nan 8.360 nan 0.000 0.458 216 S N 0.979 116.638 115.700 -0.068 0.000 2.368 216 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 216 S C 2.186 176.740 174.600 -0.077 0.000 1.029 216 S CA 0.567 58.738 58.200 -0.048 0.000 0.988 216 S CB -0.179 63.001 63.200 -0.034 0.000 0.838 216 S HN 0.161 nan 8.310 nan 0.000 0.462 217 L N 1.328 122.475 121.223 -0.126 0.000 2.083 217 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 217 L C 2.535 179.287 176.870 -0.197 0.000 1.083 217 L CA 1.242 55.995 54.840 -0.144 0.000 0.752 217 L CB -0.400 41.568 42.059 -0.150 0.000 0.899 217 L HN 0.261 nan 8.230 nan 0.000 0.433 218 K N 0.335 120.543 120.400 -0.320 0.000 2.026 218 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 218 K C 2.166 178.681 176.600 -0.142 0.000 1.048 218 K CA 1.385 57.455 56.287 -0.363 0.000 0.929 218 K CB -0.122 32.000 32.500 -0.630 0.000 0.713 218 K HN 0.258 nan 8.250 nan 0.000 0.439 219 A N 0.959 123.781 122.820 0.004 0.000 1.902 219 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 219 A C 2.326 179.926 177.584 0.027 0.000 1.181 219 A CA 1.902 54.000 52.037 0.102 0.000 0.623 219 A CB -0.881 18.171 19.000 0.087 0.000 0.818 219 A HN 0.490 nan 8.150 nan 0.000 0.443 220 A N -0.124 122.686 122.820 -0.017 0.000 1.908 220 A HA 0.125 4.444 4.320 -0.001 0.000 0.218 220 A C 2.498 180.066 177.584 -0.027 0.000 1.181 220 A CA 2.170 54.193 52.037 -0.023 0.000 0.627 220 A CB -0.997 17.983 19.000 -0.034 0.000 0.818 220 A HN 1.082 nan 8.150 nan 0.000 0.445 221 A N -0.533 122.258 122.820 -0.048 0.000 1.933 221 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 221 A C 1.936 179.504 177.584 -0.026 0.000 1.175 221 A CA 1.697 53.704 52.037 -0.049 0.000 0.628 221 A CB -0.363 18.587 19.000 -0.083 0.000 0.814 221 A HN 0.446 nan 8.150 nan 0.000 0.444 222 E N 0.093 120.290 120.200 -0.006 0.000 2.107 222 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 222 E C 2.036 178.649 176.600 0.022 0.000 0.982 222 E CA 0.722 57.139 56.400 0.028 0.000 0.809 222 E CB -0.462 29.296 29.700 0.096 0.000 0.756 222 E HN 0.669 nan 8.360 nan 0.000 0.459 223 L N 0.870 122.103 121.223 0.018 0.000 2.083 223 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 223 L C 2.521 179.392 176.870 0.003 0.000 1.083 223 L CA 1.091 55.937 54.840 0.010 0.000 0.752 223 L CB -0.271 41.792 42.059 0.007 0.000 0.899 223 L HN 0.061 nan 8.230 nan 0.000 0.433 224 E N 0.895 121.093 120.200 -0.003 0.000 2.110 224 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 224 E C 1.997 178.594 176.600 -0.004 0.000 0.988 224 E CA 1.393 57.790 56.400 -0.006 0.000 0.804 224 E CB -0.033 29.659 29.700 -0.012 0.000 0.745 224 E HN 0.270 nan 8.360 nan 0.000 0.458 225 K N 0.037 120.436 120.400 -0.003 0.000 2.218 225 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 225 K C 1.339 177.939 176.600 0.001 0.000 1.046 225 K CA 1.487 57.773 56.287 -0.001 0.000 0.933 225 K CB -0.078 32.423 32.500 0.002 0.000 0.728 225 K HN 0.247 nan 8.250 nan 0.000 0.454 226 E N -0.611 119.591 120.200 0.002 0.000 2.465 226 E HA 0.079 4.428 4.350 -0.001 0.000 0.195 226 E C 0.399 177.000 176.600 0.001 0.000 1.028 226 E CA 0.031 56.432 56.400 0.002 0.000 0.899 226 E CB 0.796 30.498 29.700 0.004 0.000 1.032 226 E HN 0.425 nan 8.360 nan 0.000 0.468 227 G N 1.830 110.630 108.800 -0.000 0.000 2.153 227 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.252 227 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.252 227 G C 0.165 175.065 174.900 -0.000 0.000 0.994 227 G CA 0.067 45.166 45.100 -0.001 0.000 0.698 227 G HN 0.275 nan 8.290 nan 0.000 0.521 228 I N 1.458 122.028 120.570 0.000 0.000 2.304 228 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 228 I C 0.678 176.794 176.117 -0.002 0.000 1.018 228 I CA -0.272 61.029 61.300 0.001 0.000 1.260 228 I CB 1.807 39.809 38.000 0.003 0.000 1.390 228 I HN 0.118 nan 8.210 nan 0.000 0.475 229 S N 6.124 121.823 115.700 -0.002 0.000 2.404 229 S HA 0.673 5.143 4.470 -0.001 0.000 0.309 229 S C -0.139 174.458 174.600 -0.005 0.000 1.076 229 S CA -0.604 57.594 58.200 -0.005 0.000 1.095 229 S CB 0.386 63.583 63.200 -0.005 0.000 0.972 229 S HN 0.656 nan 8.310 nan 0.000 0.484 230 A N 4.226 127.042 122.820 -0.008 0.000 2.274 230 A HA 0.530 4.849 4.320 -0.001 0.000 0.309 230 A C -0.067 177.511 177.584 -0.009 0.000 1.226 230 A CA -0.703 51.330 52.037 -0.008 0.000 0.853 230 A CB 0.484 19.478 19.000 -0.009 0.000 1.146 230 A HN 0.869 nan 8.150 nan 0.000 0.518 231 E N 2.413 122.609 120.200 -0.007 0.000 2.152 231 E HA 0.425 4.774 4.350 -0.001 0.000 0.285 231 E C -1.134 175.463 176.600 -0.004 0.000 1.043 231 E CA -0.287 56.110 56.400 -0.005 0.000 0.839 231 E CB 0.725 30.423 29.700 -0.003 0.000 1.069 231 E HN 0.370 nan 8.360 nan 0.000 0.399 232 V N 6.070 125.981 119.914 -0.005 0.000 2.364 232 V HA 0.201 4.321 4.120 -0.001 0.000 0.272 232 V C -0.300 175.798 176.094 0.008 0.000 1.036 232 V CA -0.676 61.622 62.300 -0.003 0.000 0.880 232 V CB 1.266 33.081 31.823 -0.013 0.000 0.991 232 V HN 0.542 nan 8.190 nan 0.000 0.460 233 V N 4.951 124.875 119.914 0.017 0.000 2.384 233 V HA 0.507 4.626 4.120 -0.001 0.000 0.287 233 V C -0.526 175.595 176.094 0.044 0.000 1.020 233 V CA -0.418 61.898 62.300 0.027 0.000 0.850 233 V CB 1.764 33.601 31.823 0.024 0.000 0.987 233 V HN 0.925 nan 8.190 nan 0.000 0.436 234 D N 5.240 125.671 120.400 0.051 0.000 2.313 234 D HA 0.253 4.893 4.640 -0.001 0.000 0.239 234 D C 1.053 177.397 176.300 0.074 0.000 1.142 234 D CA -0.070 53.974 54.000 0.073 0.000 0.847 234 D CB 1.522 42.366 40.800 0.073 0.000 1.082 234 D HN 0.569 nan 8.370 nan 0.000 0.480 235 L N 3.996 125.274 121.223 0.093 0.000 2.079 235 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 235 L C 2.061 178.949 176.870 0.029 0.000 1.081 235 L CA 0.788 55.658 54.840 0.050 0.000 0.752 235 L CB -0.207 41.870 42.059 0.029 0.000 0.896 235 L HN 0.598 nan 8.230 nan 0.000 0.433 236 R N -2.211 118.317 120.500 0.048 0.000 1.732 236 R HA -0.207 4.132 4.340 -0.001 0.000 0.091 236 R C 0.403 176.686 176.300 -0.029 0.000 0.933 236 R CA 2.018 58.135 56.100 0.028 0.000 1.938 236 R CB -1.916 28.413 30.300 0.050 0.000 0.530 236 R HN 0.309 nan 8.270 nan 0.000 0.704 237 T N 0.947 115.475 114.554 -0.042 0.000 2.779 237 T HA 0.409 4.759 4.350 -0.001 0.000 0.280 237 T C 1.131 175.752 174.700 -0.132 0.000 0.987 237 T CA 0.047 62.099 62.100 -0.081 0.000 0.966 237 T CB 2.313 71.154 68.868 -0.044 0.000 0.933 237 T HN 0.276 nan 8.240 nan 0.000 0.442 238 V N 0.773 120.561 119.914 -0.211 0.000 3.590 238 V HA 0.362 4.481 4.120 -0.001 0.000 0.265 238 V C 0.328 176.310 176.094 -0.187 0.000 1.239 238 V CA 0.377 62.506 62.300 -0.286 0.000 1.117 238 V CB -0.187 31.319 31.823 -0.529 0.000 0.818 238 V HN 0.673 nan 8.190 nan 0.000 0.451 239 Q N 1.712 121.430 119.800 -0.137 0.000 2.406 239 Q HA 0.506 4.845 4.340 -0.001 0.000 0.244 239 Q C -3.216 172.747 176.000 -0.062 0.000 0.884 239 Q CA -1.569 54.180 55.803 -0.091 0.000 0.813 239 Q CB 2.762 31.448 28.738 -0.087 0.000 1.368 239 Q HN 0.307 nan 8.270 nan 0.000 0.439 240 P HA 0.210 nan 4.420 nan 0.000 0.281 240 P C -0.468 176.805 177.300 -0.046 0.000 1.249 240 P CA -0.371 62.705 63.100 -0.041 0.000 0.810 240 P CB 1.079 32.765 31.700 -0.024 0.000 1.008 241 L N 1.784 122.981 121.223 -0.045 0.000 2.456 241 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 241 L C 1.207 178.064 176.870 -0.021 0.000 1.189 241 L CA 0.059 54.875 54.840 -0.039 0.000 0.846 241 L CB -0.161 41.877 42.059 -0.036 0.000 1.111 241 L HN 0.356 nan 8.230 nan 0.000 0.475 242 D N 3.389 123.780 120.400 -0.014 0.000 2.545 242 D HA 0.040 4.679 4.640 -0.001 0.000 0.227 242 D C 1.224 177.523 176.300 -0.002 0.000 1.150 242 D CA -0.145 53.853 54.000 -0.003 0.000 1.046 242 D CB 0.438 41.241 40.800 0.005 0.000 1.098 242 D HN 0.286 nan 8.370 nan 0.000 0.502 243 I N 1.908 122.476 120.570 -0.004 0.000 2.163 243 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 243 I C 1.967 178.084 176.117 0.000 0.000 1.085 243 I CA 1.161 62.459 61.300 -0.003 0.000 1.347 243 I CB -0.640 37.358 38.000 -0.004 0.000 1.044 243 I HN 0.428 nan 8.210 nan 0.000 0.408 244 E N 0.193 120.395 120.200 0.002 0.000 2.085 244 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 244 E C 2.130 178.734 176.600 0.005 0.000 0.994 244 E CA 2.039 58.441 56.400 0.004 0.000 0.801 244 E CB -0.153 29.550 29.700 0.005 0.000 0.743 244 E HN 0.455 nan 8.360 nan 0.000 0.453 245 T N 0.994 115.552 114.554 0.007 0.000 2.737 245 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 245 T C 1.972 176.677 174.700 0.008 0.000 1.038 245 T CA 0.895 63.000 62.100 0.010 0.000 1.144 245 T CB -0.179 68.698 68.868 0.014 0.000 0.866 245 T HN 0.084 nan 8.240 nan 0.000 0.434 246 I N 0.843 121.417 120.570 0.007 0.000 2.179 246 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 246 I C 2.128 178.246 176.117 0.002 0.000 1.088 246 I CA 0.956 62.260 61.300 0.006 0.000 1.357 246 I CB -0.328 37.675 38.000 0.004 0.000 1.051 246 I HN 0.189 nan 8.210 nan 0.000 0.409 247 I N 0.779 121.349 120.570 0.001 0.000 2.286 247 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 247 I C 2.719 178.836 176.117 -0.000 0.000 1.104 247 I CA 1.577 62.876 61.300 -0.001 0.000 1.397 247 I CB -2.095 35.904 38.000 -0.002 0.000 1.072 247 I HN 0.228 nan 8.210 nan 0.000 0.417 248 G N -0.118 108.683 108.800 0.001 0.000 2.469 248 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 248 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 248 G C 1.901 176.802 174.900 0.001 0.000 1.150 248 G CA 1.265 46.366 45.100 0.002 0.000 0.763 248 G HN 0.415 nan 8.290 nan 0.000 0.561 249 S N -0.601 115.100 115.700 0.002 0.000 2.345 249 S HA -0.081 4.388 4.470 -0.001 0.000 0.220 249 S C 2.521 177.120 174.600 -0.001 0.000 1.031 249 S CA 1.424 59.625 58.200 0.001 0.000 0.996 249 S CB -0.308 62.894 63.200 0.003 0.000 0.882 249 S HN 0.119 nan 8.310 nan 0.000 0.445 250 V N 1.888 121.800 119.914 -0.003 0.000 2.427 250 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 250 V C 2.362 178.452 176.094 -0.006 0.000 1.051 250 V CA 1.912 64.208 62.300 -0.007 0.000 1.048 250 V CB -0.734 31.083 31.823 -0.010 0.000 0.666 250 V HN 0.528 nan 8.190 nan 0.000 0.456 251 E N -0.120 120.078 120.200 -0.004 0.000 2.153 251 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 251 E C 2.237 178.836 176.600 -0.002 0.000 0.988 251 E CA 1.276 57.674 56.400 -0.003 0.000 0.811 251 E CB -0.083 29.616 29.700 -0.002 0.000 0.746 251 E HN 0.554 nan 8.360 nan 0.000 0.466 252 K N 0.511 120.910 120.400 -0.001 0.000 2.044 252 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 252 K C 2.258 178.858 176.600 -0.001 0.000 1.049 252 K CA 1.750 58.037 56.287 -0.001 0.000 0.945 252 K CB 0.045 32.544 32.500 -0.000 0.000 0.724 252 K HN 0.142 nan 8.250 nan 0.000 0.440 253 T N -3.431 111.122 114.554 -0.002 0.000 3.009 253 T HA 0.148 4.497 4.350 -0.001 0.000 0.258 253 T C 1.539 176.238 174.700 -0.002 0.000 1.063 253 T CA 0.761 62.860 62.100 -0.002 0.000 1.139 253 T CB -0.069 68.797 68.868 -0.004 0.000 0.890 253 T HN 0.421 nan 8.240 nan 0.000 0.471 254 G N 1.858 110.655 108.800 -0.005 0.000 2.189 254 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.267 254 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.267 254 G C 0.130 175.022 174.900 -0.014 0.000 0.975 254 G CA 0.287 45.383 45.100 -0.006 0.000 0.644 254 G HN 0.793 nan 8.290 nan 0.000 0.537 255 R N -0.709 119.781 120.500 -0.016 0.000 2.668 255 R HA 0.782 5.121 4.340 -0.001 0.000 0.272 255 R C -0.588 175.695 176.300 -0.027 0.000 1.019 255 R CA -0.180 55.904 56.100 -0.027 0.000 0.894 255 R CB 2.095 32.385 30.300 -0.016 0.000 1.228 255 R HN 1.029 nan 8.270 nan 0.000 0.460 256 A N 2.282 125.079 122.820 -0.039 0.000 2.604 256 A HA 0.765 5.084 4.320 -0.001 0.000 0.295 256 A C -1.203 176.359 177.584 -0.037 0.000 1.067 256 A CA -0.817 51.201 52.037 -0.031 0.000 0.683 256 A CB 1.429 20.413 19.000 -0.026 0.000 1.281 256 A HN 0.760 nan 8.150 nan 0.000 0.407 257 I N -1.489 119.067 120.570 -0.025 0.000 2.969 257 I HA 0.897 5.066 4.170 -0.001 0.000 0.307 257 I C -1.274 174.837 176.117 -0.010 0.000 1.149 257 I CA -1.275 60.011 61.300 -0.024 0.000 1.008 257 I CB 2.290 40.274 38.000 -0.026 0.000 1.232 257 I HN 0.309 nan 8.210 nan 0.000 0.435 258 V N 4.344 124.254 119.914 -0.006 0.000 2.540 258 V HA 0.546 4.665 4.120 -0.001 0.000 0.302 258 V C -0.245 175.851 176.094 0.004 0.000 1.035 258 V CA -0.664 61.645 62.300 0.016 0.000 0.873 258 V CB 1.748 33.591 31.823 0.034 0.000 0.992 258 V HN 0.574 nan 8.190 nan 0.000 0.428 259 V N 5.592 125.506 119.914 -0.001 0.000 2.409 259 V HA 0.626 4.745 4.120 -0.001 0.000 0.291 259 V C -0.270 175.756 176.094 -0.113 0.000 1.020 259 V CA -0.449 61.823 62.300 -0.047 0.000 0.848 259 V CB 1.438 33.229 31.823 -0.053 0.000 0.990 259 V HN 1.054 nan 8.190 nan 0.000 0.430 260 Q N 2.266 121.992 119.800 -0.124 0.000 2.421 260 Q HA 0.540 4.879 4.340 -0.001 0.000 0.280 260 Q C 0.245 176.172 176.000 -0.122 0.000 1.085 260 Q CA -0.755 54.908 55.803 -0.233 0.000 0.807 260 Q CB 2.567 31.262 28.738 -0.072 0.000 1.405 260 Q HN 0.586 nan 8.270 nan 0.000 0.419 261 E N 1.163 121.310 120.200 -0.089 0.000 2.216 261 E HA 0.073 4.422 4.350 -0.001 0.000 0.192 261 E C 0.156 176.849 176.600 0.156 0.000 0.988 261 E CA 0.666 57.109 56.400 0.072 0.000 0.834 261 E CB 0.158 29.970 29.700 0.186 0.000 0.772 261 E HN 0.672 nan 8.360 nan 0.000 0.479 262 A N 1.103 124.019 122.820 0.161 0.000 2.448 262 A HA 0.058 4.377 4.320 -0.001 0.000 0.239 262 A C -0.162 177.488 177.584 0.111 0.000 1.080 262 A CA -0.301 51.864 52.037 0.213 0.000 0.779 262 A CB 0.232 19.359 19.000 0.212 0.000 1.026 262 A HN 0.225 nan 8.150 nan 0.000 0.499 263 Q N -0.088 119.811 119.800 0.166 0.000 2.369 263 Q HA 0.065 4.404 4.340 -0.001 0.000 0.295 263 Q C 1.428 177.449 176.000 0.035 0.000 1.075 263 Q CA 0.744 56.589 55.803 0.070 0.000 0.941 263 Q CB 0.275 29.119 28.738 0.177 0.000 1.260 263 Q HN 0.754 nan 8.270 nan 0.000 0.417 264 R N 1.815 122.303 120.500 -0.021 0.000 2.134 264 R HA -0.312 4.027 4.340 -0.001 0.000 0.248 264 R C 1.693 178.008 176.300 0.025 0.000 1.143 264 R CA 2.354 58.449 56.100 -0.009 0.000 0.957 264 R CB -0.004 30.277 30.300 -0.031 0.000 0.867 264 R HN 0.858 nan 8.270 nan 0.000 0.441 265 Q N -0.994 118.831 119.800 0.041 0.000 2.482 265 Q HA 0.148 4.487 4.340 -0.001 0.000 0.209 265 Q C 0.294 176.332 176.000 0.064 0.000 0.961 265 Q CA 0.552 56.384 55.803 0.048 0.000 0.945 265 Q CB 0.432 29.201 28.738 0.051 0.000 1.012 265 Q HN 0.324 nan 8.270 nan 0.000 0.515 266 A N 0.346 123.215 122.820 0.081 0.000 3.184 266 A HA 0.790 5.109 4.320 -0.001 0.000 0.206 266 A C 0.682 178.327 177.584 0.103 0.000 1.262 266 A CA -0.001 52.095 52.037 0.099 0.000 0.891 266 A CB 0.027 19.107 19.000 0.134 0.000 1.526 266 A HN 0.520 nan 8.150 nan 0.000 0.508 267 G N -1.270 107.606 108.800 0.127 0.000 2.575 267 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.267 267 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.267 267 G C 0.259 175.219 174.900 0.100 0.000 1.264 267 G CA 1.277 46.475 45.100 0.163 0.000 0.935 267 G HN 2.091 nan 8.290 nan 0.000 0.568 268 I N -3.095 117.543 120.570 0.112 0.000 4.338 268 I HA 0.718 4.887 4.170 -0.001 0.000 0.329 268 I C 2.209 178.358 176.117 0.053 0.000 1.378 268 I CA 1.201 62.513 61.300 0.021 0.000 1.170 268 I CB 0.183 38.114 38.000 -0.116 0.000 1.206 268 I HN 1.011 nan 8.210 nan 0.000 0.432 269 A N 1.717 124.601 122.820 0.108 0.000 1.940 269 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 269 A C 2.546 180.154 177.584 0.039 0.000 1.176 269 A CA 2.072 54.161 52.037 0.087 0.000 0.631 269 A CB -0.878 18.171 19.000 0.080 0.000 0.814 269 A HN 0.580 nan 8.150 nan 0.000 0.446 270 A N -0.004 122.834 122.820 0.030 0.000 1.902 270 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 270 A C 2.041 179.629 177.584 0.006 0.000 1.181 270 A CA 1.630 53.675 52.037 0.014 0.000 0.623 270 A CB -0.664 18.345 19.000 0.014 0.000 0.818 270 A HN 0.591 nan 8.150 nan 0.000 0.443 271 N N 0.126 118.829 118.700 0.005 0.000 2.104 271 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 271 N C 1.792 177.298 175.510 -0.006 0.000 1.024 271 N CA 1.800 54.847 53.050 -0.005 0.000 0.853 271 N CB -0.236 38.241 38.487 -0.016 0.000 1.008 271 N HN 0.284 nan 8.380 nan 0.000 0.424 272 V N 1.038 120.952 119.914 -0.000 0.000 2.295 272 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 272 V C 2.534 178.627 176.094 -0.002 0.000 1.049 272 V CA 1.148 63.448 62.300 0.001 0.000 1.024 272 V CB -0.553 31.280 31.823 0.017 0.000 0.648 272 V HN 0.054 nan 8.190 nan 0.000 0.447 273 V N 0.553 120.466 119.914 -0.001 0.000 2.287 273 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 273 V C 2.759 178.845 176.094 -0.013 0.000 1.053 273 V CA 2.222 64.516 62.300 -0.011 0.000 1.027 273 V CB -1.282 30.533 31.823 -0.014 0.000 0.646 273 V HN 0.564 nan 8.190 nan 0.000 0.447 274 A N -0.576 122.239 122.820 -0.010 0.000 1.902 274 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 274 A C 2.208 179.786 177.584 -0.010 0.000 1.181 274 A CA 1.713 53.744 52.037 -0.010 0.000 0.623 274 A CB -0.407 18.589 19.000 -0.007 0.000 0.818 274 A HN 0.544 nan 8.150 nan 0.000 0.443 275 E N -0.106 120.088 120.200 -0.009 0.000 2.106 275 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 275 E C 1.999 178.594 176.600 -0.010 0.000 0.984 275 E CA 0.937 57.331 56.400 -0.009 0.000 0.806 275 E CB -0.364 29.330 29.700 -0.010 0.000 0.750 275 E HN 0.743 nan 8.360 nan 0.000 0.458 276 I N 1.662 122.226 120.570 -0.011 0.000 2.202 276 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 276 I C 2.424 178.531 176.117 -0.017 0.000 1.091 276 I CA 1.464 62.756 61.300 -0.014 0.000 1.368 276 I CB -0.433 37.557 38.000 -0.017 0.000 1.058 276 I HN 0.118 nan 8.210 nan 0.000 0.410 277 N N 1.083 119.772 118.700 -0.019 0.000 2.094 277 N HA -0.315 4.425 4.740 -0.001 0.000 0.191 277 N C 1.831 177.333 175.510 -0.014 0.000 1.023 277 N CA 1.963 55.001 53.050 -0.020 0.000 0.857 277 N CB -0.194 38.280 38.487 -0.021 0.000 1.013 277 N HN 0.351 nan 8.380 nan 0.000 0.426 278 E N -0.630 119.563 120.200 -0.011 0.000 2.106 278 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 278 E C 1.733 178.329 176.600 -0.007 0.000 0.984 278 E CA 0.830 57.225 56.400 -0.008 0.000 0.806 278 E CB 0.126 29.823 29.700 -0.007 0.000 0.750 278 E HN 0.459 nan 8.360 nan 0.000 0.458 279 R N -1.480 119.016 120.500 -0.007 0.000 2.279 279 R HA 0.271 4.610 4.340 -0.001 0.000 0.195 279 R C 0.783 177.080 176.300 -0.006 0.000 0.905 279 R CA 0.635 56.732 56.100 -0.006 0.000 1.044 279 R CB 1.027 31.324 30.300 -0.005 0.000 1.056 279 R HN -0.017 nan 8.270 nan 0.000 0.535 280 A N 0.179 122.994 122.820 -0.008 0.000 2.569 280 A HA 0.219 4.538 4.320 -0.001 0.000 0.284 280 A C 1.057 178.633 177.584 -0.012 0.000 0.948 280 A CA -0.416 51.616 52.037 -0.009 0.000 1.007 280 A CB -0.056 18.938 19.000 -0.009 0.000 1.232 280 A HN 0.197 nan 8.150 nan 0.000 0.530 281 I N -0.127 120.435 120.570 -0.012 0.000 2.335 281 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 281 I C 1.696 177.807 176.117 -0.011 0.000 1.129 281 I CA 1.449 62.739 61.300 -0.015 0.000 1.402 281 I CB 0.139 38.131 38.000 -0.013 0.000 1.069 281 I HN 0.461 nan 8.210 nan 0.000 0.424 282 L N -0.387 120.833 121.223 -0.006 0.000 2.456 282 L HA -0.105 4.234 4.340 -0.001 0.000 0.224 282 L C 2.079 178.948 176.870 -0.002 0.000 1.148 282 L CA 0.547 55.386 54.840 -0.002 0.000 0.825 282 L CB -0.421 41.638 42.059 -0.000 0.000 0.937 282 L HN 0.140 nan 8.230 nan 0.000 0.450 283 S N -0.545 115.151 115.700 -0.005 0.000 2.524 283 S HA 0.220 4.689 4.470 -0.001 0.000 0.216 283 S C 0.796 175.391 174.600 -0.008 0.000 0.987 283 S CA -0.139 58.058 58.200 -0.005 0.000 0.909 283 S CB 0.119 63.316 63.200 -0.006 0.000 0.781 283 S HN 0.180 nan 8.310 nan 0.000 0.521 284 L N 2.427 123.641 121.223 -0.015 0.000 2.313 284 L HA 0.221 4.561 4.340 -0.001 0.000 0.282 284 L C 1.103 177.966 176.870 -0.013 0.000 1.092 284 L CA -0.076 54.748 54.840 -0.027 0.000 0.831 284 L CB 0.658 42.686 42.059 -0.051 0.000 1.159 284 L HN 0.218 nan 8.230 nan 0.000 0.442 285 E N 2.529 122.726 120.200 -0.006 0.000 2.385 285 E HA 0.184 4.533 4.350 -0.001 0.000 0.194 285 E C 0.242 176.864 176.600 0.038 0.000 1.013 285 E CA 0.165 56.582 56.400 0.029 0.000 0.866 285 E CB 0.542 30.264 29.700 0.037 0.000 0.832 285 E HN 0.705 nan 8.360 nan 0.000 0.500 286 A N 1.665 124.437 122.820 -0.080 0.000 2.609 286 A HA 0.489 4.808 4.320 -0.001 0.000 0.291 286 A C -2.737 174.607 177.584 -0.400 0.000 1.096 286 A CA -1.468 50.373 52.037 -0.327 0.000 0.684 286 A CB 1.040 19.895 19.000 -0.242 0.000 1.282 286 A HN -0.179 nan 8.150 nan 0.000 0.412 287 P HA 0.301 nan 4.420 nan 0.000 0.272 287 P C -0.452 176.698 177.300 -0.249 0.000 1.223 287 P CA -0.006 62.862 63.100 -0.386 0.000 0.784 287 P CB 0.608 32.046 31.700 -0.437 0.000 0.923 288 V N 3.541 123.364 119.914 -0.152 0.000 2.389 288 V HA 0.136 4.256 4.120 -0.001 0.000 0.264 288 V C 0.787 176.830 176.094 -0.086 0.000 1.049 288 V CA -0.090 62.150 62.300 -0.100 0.000 0.932 288 V CB -0.169 31.615 31.823 -0.064 0.000 1.011 288 V HN 0.338 nan 8.190 nan 0.000 0.475 289 L N 5.630 126.806 121.223 -0.078 0.000 2.352 289 L HA 0.654 4.994 4.340 -0.001 0.000 0.269 289 L C 0.267 177.112 176.870 -0.040 0.000 1.034 289 L CA -0.813 53.991 54.840 -0.060 0.000 0.806 289 L CB 1.556 43.581 42.059 -0.058 0.000 1.244 289 L HN 0.528 nan 8.230 nan 0.000 0.447 290 R N 0.555 121.034 120.500 -0.035 0.000 2.589 290 R HA 0.591 4.931 4.340 -0.001 0.000 0.293 290 R C -1.240 175.035 176.300 -0.042 0.000 0.963 290 R CA -0.741 55.341 56.100 -0.029 0.000 0.905 290 R CB 2.287 32.575 30.300 -0.020 0.000 1.144 290 R HN 0.274 nan 8.270 nan 0.000 0.459 291 V N 2.350 122.237 119.914 -0.045 0.000 2.370 291 V HA 0.764 4.884 4.120 -0.001 0.000 0.283 291 V C -0.183 175.865 176.094 -0.076 0.000 1.023 291 V CA -0.340 61.921 62.300 -0.065 0.000 0.857 291 V CB 1.111 32.897 31.823 -0.063 0.000 0.985 291 V HN 0.985 nan 8.190 nan 0.000 0.443 292 A N 4.051 126.807 122.820 -0.106 0.000 2.599 292 A HA 0.950 5.270 4.320 -0.001 0.000 0.290 292 A C -0.396 177.047 177.584 -0.236 0.000 1.101 292 A CA -0.188 51.773 52.037 -0.127 0.000 0.674 292 A CB 1.260 20.213 19.000 -0.078 0.000 1.277 292 A HN 1.310 nan 8.150 nan 0.000 0.419 293 A N 0.687 123.304 122.820 -0.339 0.000 2.332 293 A HA 0.726 5.045 4.320 -0.001 0.000 0.258 293 A C -2.496 174.724 177.584 -0.606 0.000 1.087 293 A CA -1.336 50.256 52.037 -0.741 0.000 0.802 293 A CB -0.648 17.605 19.000 -1.244 0.000 1.042 293 A HN 0.505 nan 8.150 nan 0.000 0.489 294 P HA 0.039 nan 4.420 nan 0.000 0.268 294 P C -0.590 176.648 177.300 -0.105 0.000 1.208 294 P CA 0.087 62.977 63.100 -0.349 0.000 0.777 294 P CB 0.334 31.849 31.700 -0.308 0.000 0.875 295 D N 0.561 120.966 120.400 0.007 0.000 2.977 295 D HA 0.024 4.663 4.640 -0.001 0.000 0.241 295 D C 0.719 177.119 176.300 0.165 0.000 1.206 295 D CA 0.538 54.593 54.000 0.092 0.000 0.902 295 D CB -0.665 40.167 40.800 0.055 0.000 1.131 295 D HN 0.360 nan 8.370 nan 0.000 0.447 296 T N -3.793 110.937 114.554 0.294 0.000 2.948 296 T HA 0.443 4.792 4.350 -0.001 0.000 0.285 296 T C 0.574 175.450 174.700 0.294 0.000 1.019 296 T CA -0.830 61.443 62.100 0.288 0.000 1.013 296 T CB 1.563 70.624 68.868 0.321 0.000 1.117 296 T HN -0.182 nan 8.240 nan 0.000 0.533 297 V N 1.900 121.899 119.914 0.142 0.000 3.061 297 V HA 0.039 4.158 4.120 -0.001 0.000 0.306 297 V C 0.495 176.528 176.094 -0.103 0.000 1.118 297 V CA -0.332 62.003 62.300 0.059 0.000 1.231 297 V CB -0.643 31.173 31.823 -0.011 0.000 0.956 297 V HN 0.854 nan 8.190 nan 0.000 0.499 298 Y N 6.275 126.422 120.300 -0.256 0.000 2.903 298 Y HA 0.078 4.628 4.550 -0.001 0.000 0.338 298 Y C -1.774 173.653 175.900 -0.788 0.000 1.265 298 Y CA -1.157 56.572 58.100 -0.618 0.000 1.532 298 Y CB 0.311 38.566 38.460 -0.342 0.000 1.293 298 Y HN 0.484 nan 8.280 nan 0.000 0.609 299 P HA 0.030 nan 4.420 nan 0.000 0.271 299 P C -0.871 176.111 177.300 -0.529 0.000 1.216 299 P CA 0.069 62.534 63.100 -1.058 0.000 0.776 299 P CB 0.176 31.175 31.700 -1.168 0.000 0.881 300 F N 1.037 120.808 119.950 -0.299 0.000 2.635 300 F HA -0.053 4.473 4.527 -0.001 0.000 0.379 300 F C 2.012 177.676 175.800 -0.228 0.000 1.094 300 F CA 0.643 58.530 58.000 -0.189 0.000 1.300 300 F CB -0.206 38.708 39.000 -0.143 0.000 1.035 300 F HN 0.413 nan 8.300 nan 0.000 0.581 301 A N 2.780 125.564 122.820 -0.061 0.000 1.917 301 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 301 A C 2.000 179.281 177.584 -0.505 0.000 1.182 301 A CA 1.790 53.654 52.037 -0.289 0.000 0.633 301 A CB -0.636 18.179 19.000 -0.309 0.000 0.819 301 A HN 0.875 nan 8.150 nan 0.000 0.448 302 Q N -1.211 118.424 119.800 -0.276 0.000 2.364 302 Q HA 0.028 4.368 4.340 -0.001 0.000 0.207 302 Q C 1.902 177.872 176.000 -0.049 0.000 0.970 302 Q CA 0.825 56.540 55.803 -0.147 0.000 0.888 302 Q CB -0.224 28.497 28.738 -0.027 0.000 0.951 302 Q HN 0.695 nan 8.270 nan 0.000 0.469 303 A N 0.271 123.057 122.820 -0.058 0.000 2.251 303 A HA -0.027 4.292 4.320 -0.001 0.000 0.209 303 A C 1.442 179.020 177.584 -0.011 0.000 1.187 303 A CA 0.031 52.059 52.037 -0.015 0.000 0.823 303 A CB 0.023 19.015 19.000 -0.012 0.000 0.846 303 A HN 0.258 nan 8.150 nan 0.000 0.486 304 E N 0.485 120.657 120.200 -0.047 0.000 2.085 304 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 304 E C 2.274 178.959 176.600 0.142 0.000 0.994 304 E CA 1.670 58.081 56.400 0.020 0.000 0.801 304 E CB -0.063 29.690 29.700 0.089 0.000 0.743 304 E HN 0.802 nan 8.360 nan 0.000 0.453 305 S N 0.263 116.051 115.700 0.147 0.000 2.428 305 S HA -0.103 4.367 4.470 -0.001 0.000 0.230 305 S C 2.171 176.839 174.600 0.114 0.000 1.014 305 S CA 1.039 59.322 58.200 0.139 0.000 0.957 305 S CB -0.294 62.984 63.200 0.131 0.000 0.784 305 S HN 0.229 nan 8.310 nan 0.000 0.499 306 V N -3.522 116.462 119.914 0.117 0.000 3.235 306 V HA 0.303 4.423 4.120 -0.001 0.000 0.259 306 V C 1.758 177.933 176.094 0.136 0.000 1.133 306 V CA 0.463 62.823 62.300 0.100 0.000 1.128 306 V CB -1.015 30.860 31.823 0.086 0.000 0.757 306 V HN 0.648 nan 8.190 nan 0.000 0.469 307 W N 0.600 121.872 121.300 -0.046 0.000 2.699 307 W HA 0.456 5.116 4.660 -0.000 0.000 0.267 307 W C 0.727 177.208 176.519 -0.063 0.000 1.182 307 W CA -0.275 57.028 57.345 -0.070 0.000 1.453 307 W CB 0.379 29.764 29.460 -0.125 0.000 1.054 307 W HN 0.071 nan 8.180 nan 0.000 0.595 308 L N 3.541 124.942 121.223 0.296 0.000 2.453 308 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 308 L C -1.774 175.106 176.870 0.016 0.000 1.182 308 L CA -1.766 53.188 54.840 0.191 0.000 0.858 308 L CB -0.108 42.104 42.059 0.255 0.000 1.120 308 L HN -0.242 nan 8.230 nan 0.000 0.474 309 P HA 0.043 nan 4.420 nan 0.000 0.266 309 P C -1.302 175.992 177.300 -0.009 0.000 1.195 309 P CA -0.065 62.993 63.100 -0.069 0.000 0.768 309 P CB 0.490 32.138 31.700 -0.088 0.000 0.838 310 N N 0.753 119.437 118.700 -0.027 0.000 3.157 310 N HA 0.277 5.016 4.740 -0.001 0.000 0.291 310 N C 0.491 175.999 175.510 -0.004 0.000 1.515 310 N CA -0.949 52.120 53.050 0.032 0.000 0.807 310 N CB -0.080 38.443 38.487 0.061 0.000 1.672 310 N HN 0.232 nan 8.380 nan 0.000 0.592 311 F N -0.515 119.400 119.950 -0.058 0.000 2.202 311 F HA 0.171 4.697 4.527 -0.001 0.000 0.301 311 F C 1.397 177.163 175.800 -0.058 0.000 1.082 311 F CA 0.949 58.903 58.000 -0.076 0.000 1.313 311 F CB -0.510 38.428 39.000 -0.103 0.000 1.024 311 F HN 0.390 nan 8.300 nan 0.000 0.495 312 K N 0.661 120.460 120.400 -1.001 0.000 2.097 312 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 312 K C 1.699 178.107 176.600 -0.320 0.000 1.049 312 K CA 1.640 57.488 56.287 -0.732 0.000 0.933 312 K CB -0.415 31.668 32.500 -0.695 0.000 0.717 312 K HN 0.355 nan 8.250 nan 0.000 0.442 313 D N 0.524 120.782 120.400 -0.237 0.000 2.144 313 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 313 D C 1.999 178.237 176.300 -0.104 0.000 0.978 313 D CA 1.013 54.927 54.000 -0.144 0.000 0.833 313 D CB -0.096 40.630 40.800 -0.124 0.000 0.961 313 D HN -0.020 nan 8.370 nan 0.000 0.470 314 V N 1.585 121.447 119.914 -0.086 0.000 2.358 314 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 314 V C 2.586 178.657 176.094 -0.039 0.000 1.047 314 V CA 1.029 63.302 62.300 -0.046 0.000 1.035 314 V CB -0.365 31.450 31.823 -0.013 0.000 0.658 314 V HN 0.138 nan 8.190 nan 0.000 0.452 315 I N 0.055 120.597 120.570 -0.047 0.000 2.163 315 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 315 I C 2.641 178.733 176.117 -0.042 0.000 1.085 315 I CA 2.067 63.347 61.300 -0.033 0.000 1.347 315 I CB -0.365 37.614 38.000 -0.034 0.000 1.044 315 I HN 0.409 nan 8.210 nan 0.000 0.408 316 E N 0.466 120.626 120.200 -0.067 0.000 2.058 316 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 316 E C 2.054 178.633 176.600 -0.035 0.000 0.997 316 E CA 2.060 58.427 56.400 -0.055 0.000 0.801 316 E CB 0.058 29.714 29.700 -0.073 0.000 0.746 316 E HN 0.411 nan 8.360 nan 0.000 0.450 317 T N 0.395 114.925 114.554 -0.039 0.000 2.857 317 T HA -0.008 4.342 4.350 -0.001 0.000 0.266 317 T C 1.826 176.516 174.700 -0.017 0.000 1.048 317 T CA 0.924 63.007 62.100 -0.028 0.000 1.139 317 T CB -0.217 68.628 68.868 -0.038 0.000 0.874 317 T HN 0.326 nan 8.240 nan 0.000 0.455 318 A N 2.055 124.864 122.820 -0.018 0.000 1.917 318 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 318 A C 2.265 179.850 177.584 0.001 0.000 1.182 318 A CA 1.686 53.718 52.037 -0.009 0.000 0.633 318 A CB -0.443 18.552 19.000 -0.008 0.000 0.819 318 A HN 0.434 nan 8.150 nan 0.000 0.448 319 K N -0.669 119.732 120.400 0.001 0.000 2.057 319 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 319 K C 2.198 178.813 176.600 0.025 0.000 1.050 319 K CA 1.425 57.718 56.287 0.009 0.000 0.935 319 K CB -0.164 32.336 32.500 0.000 0.000 0.715 319 K HN 0.496 nan 8.250 nan 0.000 0.439 320 K N 1.050 121.465 120.400 0.025 0.000 2.089 320 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 320 K C 1.893 178.550 176.600 0.094 0.000 1.048 320 K CA 1.483 57.802 56.287 0.054 0.000 0.926 320 K CB -0.051 32.472 32.500 0.038 0.000 0.714 320 K HN -0.075 nan 8.250 nan 0.000 0.448 321 V N 0.812 120.758 119.914 0.053 0.000 2.453 321 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 321 V C 2.291 178.431 176.094 0.077 0.000 1.048 321 V CA 1.360 63.686 62.300 0.044 0.000 1.049 321 V CB -0.278 31.536 31.823 -0.015 0.000 0.672 321 V HN 0.402 nan 8.190 nan 0.000 0.457 322 M N -0.052 119.581 119.600 0.054 0.000 2.213 322 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 322 M C 1.559 177.901 176.300 0.069 0.000 1.062 322 M CA 1.414 56.745 55.300 0.051 0.000 1.105 322 M CB -1.248 31.369 32.600 0.028 0.000 1.385 322 M HN 0.391 nan 8.290 nan 0.000 0.417 323 N N -0.541 118.205 118.700 0.077 0.000 2.270 323 N HA 0.056 4.795 4.740 -0.001 0.000 0.198 323 N C 0.364 175.920 175.510 0.078 0.000 1.117 323 N CA -0.135 52.950 53.050 0.058 0.000 0.845 323 N CB 0.372 38.876 38.487 0.029 0.000 0.980 323 N HN 0.183 nan 8.380 nan 0.000 0.486 324 F N 0.000 119.944 119.950 -0.010 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574