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 2i9e_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKFVVGGNW KMNGDKKQIN EIIGFLKSGP LNQDTEVVVG VPAIYLELVR DATA SEQUENCE TCVPASIGVA AQNCYKVPKG AFTGEISPAM IKDVGADWVI LGHSERRQIF DATA SEQUENCE GESDELIAEK VCHALESGLK VIACIGETLE EREAGKTEEV VFRQTKAIAA DATA SEQUENCE KVNDWSNVVI AYEPVWAIGT GKTATPQQAQ DVHKALRQWI CENIDAKVGN DATA SEQUENCE SIRIQYGGSV TAANCKELAS QPDIDGFLVG GASLKPEFVD IINARQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 R N 0.995 121.532 120.500 0.061 0.000 2.267 3 R HA 0.284 4.628 4.340 0.007 0.000 0.319 3 R C -0.057 176.305 176.300 0.104 0.000 1.067 3 R CA -0.366 55.782 56.100 0.080 0.000 0.936 3 R CB 0.946 31.297 30.300 0.085 0.000 1.006 3 R HN 0.622 nan 8.270 nan 0.000 0.452 4 K N 3.489 123.953 120.400 0.106 0.000 2.416 4 K HA -0.004 4.320 4.320 0.007 0.000 0.283 4 K C -0.467 176.234 176.600 0.169 0.000 1.037 4 K CA -0.222 56.142 56.287 0.129 0.000 0.995 4 K CB 0.366 32.933 32.500 0.113 0.000 0.938 4 K HN 0.303 nan 8.250 nan 0.000 0.475 5 F N 5.265 125.219 119.950 0.006 0.000 2.602 5 F HA 0.053 4.583 4.527 0.006 0.000 0.385 5 F C -0.580 175.212 175.800 -0.014 0.000 1.063 5 F CA 0.081 58.067 58.000 -0.023 0.000 1.233 5 F CB 0.424 39.403 39.000 -0.036 0.000 1.067 5 F HN 0.147 nan 8.300 nan 0.000 0.564 6 V N 6.641 126.310 119.914 -0.408 0.000 2.444 6 V HA 0.477 4.601 4.120 0.007 0.000 0.294 6 V C -0.674 175.141 176.094 -0.465 0.000 1.022 6 V CA -0.959 61.155 62.300 -0.310 0.000 0.850 6 V CB 1.346 33.083 31.823 -0.143 0.000 0.992 6 V HN 0.482 nan 8.190 nan 0.000 0.426 7 V N 3.802 123.532 119.914 -0.306 0.000 2.378 7 V HA 0.773 4.897 4.120 0.007 0.000 0.288 7 V C 0.722 176.806 176.094 -0.016 0.000 1.016 7 V CA -0.175 62.028 62.300 -0.161 0.000 0.840 7 V CB 1.671 33.424 31.823 -0.115 0.000 0.994 7 V HN 1.011 nan 8.190 nan 0.000 0.431 8 G N 2.682 111.506 108.800 0.040 0.000 2.389 8 G HA2 0.614 4.578 3.960 0.007 0.000 0.328 8 G HA3 0.614 4.578 3.960 0.007 0.000 0.328 8 G C -0.064 174.960 174.900 0.207 0.000 1.133 8 G CA -0.538 44.583 45.100 0.035 0.000 0.891 8 G HN 0.967 nan 8.290 nan 0.000 0.485 9 G N 0.546 109.407 108.800 0.101 0.000 2.588 9 G HA2 0.367 4.331 3.960 0.007 0.000 0.312 9 G HA3 0.367 4.331 3.960 0.007 0.000 0.312 9 G C -0.527 174.316 174.900 -0.095 0.000 1.257 9 G CA -0.600 44.431 45.100 -0.116 0.000 0.994 9 G HN 0.539 nan 8.290 nan 0.000 0.498 10 N N 2.493 121.186 118.700 -0.011 0.000 2.469 10 N HA 0.121 4.865 4.740 0.007 0.000 0.239 10 N C 0.649 176.223 175.510 0.106 0.000 1.053 10 N CA -1.091 51.950 53.050 -0.015 0.000 0.937 10 N CB 0.467 38.946 38.487 -0.013 0.000 1.163 10 N HN 0.484 nan 8.380 nan 0.000 0.509 11 W N 3.592 124.806 121.300 -0.143 0.000 2.525 11 W HA 0.111 4.774 4.660 0.005 0.000 0.259 11 W C 1.069 177.530 176.519 -0.098 0.000 1.253 11 W CA -0.187 57.083 57.345 -0.126 0.000 1.262 11 W CB -0.691 28.703 29.460 -0.109 0.000 1.122 11 W HN 0.531 nan 8.180 nan 0.000 0.607 12 K N -1.693 118.767 120.400 0.100 0.000 1.850 12 K HA -0.328 3.996 4.320 0.007 0.000 0.415 12 K C 0.256 176.897 176.600 0.068 0.000 1.767 12 K CA 1.178 57.471 56.287 0.011 0.000 0.759 12 K CB -1.450 31.039 32.500 -0.017 0.000 1.141 12 K HN 0.006 nan 8.250 nan 0.000 0.757 13 M N 2.605 122.234 119.600 0.048 0.000 3.422 13 M HA 0.095 4.579 4.480 0.007 0.000 0.248 13 M C -1.110 175.236 176.300 0.077 0.000 1.433 13 M CA 0.219 55.560 55.300 0.068 0.000 1.592 13 M CB -0.442 32.189 32.600 0.052 0.000 1.078 13 M HN 0.297 nan 8.290 nan 0.000 0.578 14 N N 1.857 120.624 118.700 0.112 0.000 2.396 14 N HA 0.779 5.523 4.740 0.007 0.000 0.275 14 N C -0.937 174.619 175.510 0.076 0.000 1.218 14 N CA -0.180 52.904 53.050 0.057 0.000 0.812 14 N CB 2.336 40.814 38.487 -0.015 0.000 1.592 14 N HN 0.658 nan 8.380 nan 0.000 0.480 15 G N 0.997 109.783 108.800 -0.023 0.000 2.484 15 G HA2 0.230 4.194 3.960 0.007 0.000 0.685 15 G HA3 0.230 4.194 3.960 0.007 0.000 0.685 15 G C -2.087 172.727 174.900 -0.144 0.000 1.294 15 G CA -0.706 44.314 45.100 -0.132 0.000 0.879 15 G HN 0.915 nan 8.290 nan 0.000 0.646 16 D N -1.182 119.000 120.400 -0.364 0.000 2.671 16 D HA 0.453 5.097 4.640 0.007 0.000 0.273 16 D C 0.962 177.021 176.300 -0.400 0.000 1.264 16 D CA -0.675 53.137 54.000 -0.315 0.000 0.788 16 D CB 0.500 41.262 40.800 -0.063 0.000 1.324 16 D HN 0.541 nan 8.370 nan 0.000 0.424 17 K N -0.018 120.243 120.400 -0.232 0.000 2.052 17 K HA -0.292 4.032 4.320 0.007 0.000 0.215 17 K C 1.738 178.250 176.600 -0.148 0.000 1.053 17 K CA 2.080 58.279 56.287 -0.148 0.000 0.934 17 K CB -0.146 32.341 32.500 -0.022 0.000 0.717 17 K HN 0.461 nan 8.250 nan 0.000 0.450 18 K N 1.326 121.652 120.400 -0.122 0.000 1.991 18 K HA -0.288 4.035 4.320 0.007 0.000 0.212 18 K C 2.394 178.889 176.600 -0.174 0.000 1.049 18 K CA 2.020 58.235 56.287 -0.120 0.000 0.932 18 K CB -0.121 32.325 32.500 -0.089 0.000 0.717 18 K HN 0.164 nan 8.250 nan 0.000 0.441 19 Q N 0.531 120.207 119.800 -0.207 0.000 2.135 19 Q HA -0.168 4.176 4.340 0.007 0.000 0.204 19 Q C 2.005 177.785 176.000 -0.367 0.000 0.981 19 Q CA 1.810 57.449 55.803 -0.274 0.000 0.856 19 Q CB -0.093 28.479 28.738 -0.277 0.000 0.902 19 Q HN 0.483 nan 8.270 nan 0.000 0.425 20 I N 0.486 120.854 120.570 -0.336 0.000 2.394 20 I HA -0.249 3.925 4.170 0.007 0.000 0.251 20 I C 1.831 177.827 176.117 -0.202 0.000 1.136 20 I CA 1.108 62.247 61.300 -0.269 0.000 1.425 20 I CB -0.333 37.575 38.000 -0.154 0.000 1.079 20 I HN 0.356 nan 8.210 nan 0.000 0.425 21 N N 0.215 118.801 118.700 -0.191 0.000 2.244 21 N HA -0.164 4.579 4.740 0.007 0.000 0.183 21 N C 1.647 177.002 175.510 -0.257 0.000 1.016 21 N CA 0.759 53.711 53.050 -0.164 0.000 0.866 21 N CB 0.122 38.537 38.487 -0.120 0.000 0.980 21 N HN 0.396 nan 8.380 nan 0.000 0.430 22 E N 0.883 120.871 120.200 -0.354 0.000 2.028 22 E HA -0.095 4.259 4.350 0.007 0.000 0.190 22 E C 1.964 177.915 176.600 -1.082 0.000 0.984 22 E CA 0.749 56.814 56.400 -0.559 0.000 0.800 22 E CB 0.051 29.486 29.700 -0.442 0.000 0.758 22 E HN 0.329 nan 8.360 nan 0.000 0.448 23 I N 1.259 121.309 120.570 -0.867 0.000 2.226 23 I HA -0.247 3.927 4.170 0.007 0.000 0.245 23 I C 1.998 177.898 176.117 -0.361 0.000 1.100 23 I CA 0.681 61.524 61.300 -0.762 0.000 1.374 23 I CB -0.176 37.484 38.000 -0.566 0.000 1.057 23 I HN 0.169 nan 8.210 nan 0.000 0.413 24 I N 0.852 121.300 120.570 -0.204 0.000 2.928 24 I HA -0.068 4.106 4.170 0.007 0.000 0.266 24 I C 2.575 178.657 176.117 -0.057 0.000 1.234 24 I CA 1.052 62.337 61.300 -0.025 0.000 1.483 24 I CB -1.990 36.019 38.000 0.014 0.000 1.097 24 I HN 0.184 nan 8.210 nan 0.000 0.455 25 G N 0.355 109.028 108.800 -0.212 0.000 2.421 25 G HA2 -0.172 3.792 3.960 0.007 0.000 0.217 25 G HA3 -0.172 3.792 3.960 0.007 0.000 0.217 25 G C 1.728 176.659 174.900 0.052 0.000 1.143 25 G CA 0.152 45.181 45.100 -0.119 0.000 0.784 25 G HN 0.298 nan 8.290 nan 0.000 0.541 26 F N 0.310 120.287 119.950 0.045 0.000 2.075 26 F HA -0.055 4.475 4.527 0.004 0.000 0.297 26 F C 2.630 178.482 175.800 0.087 0.000 1.113 26 F CA -0.040 57.998 58.000 0.064 0.000 1.218 26 F CB -0.206 38.846 39.000 0.085 0.000 0.984 26 F HN -0.029 nan 8.300 nan 0.000 0.472 27 L N 0.791 122.203 121.223 0.315 0.000 1.970 27 L HA -0.237 4.107 4.340 0.007 0.000 0.212 27 L C 2.248 179.206 176.870 0.146 0.000 1.071 27 L CA 1.947 56.922 54.840 0.226 0.000 0.751 27 L CB -1.423 40.769 42.059 0.222 0.000 0.889 27 L HN 0.174 nan 8.230 nan 0.000 0.432 28 K N -0.686 119.784 120.400 0.116 0.000 2.063 28 K HA -0.170 4.154 4.320 0.007 0.000 0.208 28 K C 2.343 178.992 176.600 0.081 0.000 1.048 28 K CA 1.682 58.017 56.287 0.081 0.000 0.928 28 K CB -0.120 32.414 32.500 0.058 0.000 0.713 28 K HN 0.231 nan 8.250 nan 0.000 0.442 29 S N 0.351 116.111 115.700 0.101 0.000 2.341 29 S HA -0.026 4.448 4.470 0.007 0.000 0.204 29 S C 1.162 175.814 174.600 0.086 0.000 1.038 29 S CA 0.772 59.029 58.200 0.094 0.000 1.013 29 S CB -0.856 62.418 63.200 0.122 0.000 0.994 29 S HN 0.370 nan 8.310 nan 0.000 0.430 30 G N 3.095 111.959 108.800 0.105 0.000 2.469 30 G HA2 0.170 4.134 3.960 0.007 0.000 0.229 30 G HA3 0.170 4.134 3.960 0.007 0.000 0.229 30 G C -2.459 172.472 174.900 0.051 0.000 1.222 30 G CA -0.456 44.685 45.100 0.069 0.000 0.861 30 G HN 0.547 nan 8.290 nan 0.000 0.538 31 P HA 0.210 nan 4.420 nan 0.000 0.276 31 P C -0.338 176.974 177.300 0.020 0.000 1.243 31 P CA -0.020 63.095 63.100 0.024 0.000 0.768 31 P CB 0.981 32.689 31.700 0.015 0.000 0.856 32 L N 3.463 124.700 121.223 0.024 0.000 2.295 32 L HA 0.346 4.690 4.340 0.007 0.000 0.285 32 L C 1.138 178.021 176.870 0.021 0.000 1.035 32 L CA -0.906 53.946 54.840 0.019 0.000 0.806 32 L CB 1.109 43.185 42.059 0.029 0.000 1.214 32 L HN 0.429 nan 8.230 nan 0.000 0.426 33 N N 2.570 121.283 118.700 0.021 0.000 2.412 33 N HA -0.078 4.666 4.740 0.007 0.000 0.258 33 N C 0.676 176.208 175.510 0.036 0.000 1.236 33 N CA 0.238 53.304 53.050 0.026 0.000 0.882 33 N CB 1.190 39.698 38.487 0.036 0.000 1.066 33 N HN 0.613 nan 8.380 nan 0.000 0.465 34 Q N 1.714 121.533 119.800 0.030 0.000 2.291 34 Q HA -0.062 4.282 4.340 0.007 0.000 0.205 34 Q C -0.213 175.814 176.000 0.046 0.000 0.970 34 Q CA 1.158 56.981 55.803 0.035 0.000 0.876 34 Q CB 0.231 28.985 28.738 0.027 0.000 0.935 34 Q HN 0.653 nan 8.270 nan 0.000 0.455 35 D N 0.438 120.867 120.400 0.049 0.000 2.491 35 D HA 0.083 4.727 4.640 0.007 0.000 0.228 35 D C -0.437 175.932 176.300 0.114 0.000 1.183 35 D CA 0.175 54.214 54.000 0.065 0.000 0.827 35 D CB 0.668 41.492 40.800 0.040 0.000 0.989 35 D HN -0.061 nan 8.370 nan 0.000 0.494 36 T N 0.649 115.274 114.554 0.118 0.000 2.841 36 T HA 0.179 4.533 4.350 0.007 0.000 0.285 36 T C -0.215 174.536 174.700 0.085 0.000 0.991 36 T CA -0.650 61.546 62.100 0.161 0.000 0.966 36 T CB 2.599 71.583 68.868 0.194 0.000 0.962 36 T HN -0.010 nan 8.240 nan 0.000 0.438 37 E N 3.327 123.565 120.200 0.063 0.000 2.194 37 E HA 0.432 4.786 4.350 0.007 0.000 0.284 37 E C -0.923 175.652 176.600 -0.043 0.000 1.035 37 E CA -0.543 55.879 56.400 0.036 0.000 0.836 37 E CB 0.560 30.305 29.700 0.075 0.000 1.070 37 E HN 0.294 nan 8.360 nan 0.000 0.401 38 V N 5.093 124.984 119.914 -0.039 0.000 2.483 38 V HA 0.397 4.521 4.120 0.007 0.000 0.295 38 V C -0.298 175.708 176.094 -0.147 0.000 1.035 38 V CA -0.751 61.511 62.300 -0.063 0.000 0.896 38 V CB 1.648 33.474 31.823 0.005 0.000 0.986 38 V HN 0.519 nan 8.190 nan 0.000 0.447 39 V N 4.713 124.495 119.914 -0.219 0.000 2.709 39 V HA 0.548 4.672 4.120 0.007 0.000 0.308 39 V C -0.582 175.391 176.094 -0.201 0.000 1.062 39 V CA -0.738 61.313 62.300 -0.416 0.000 0.901 39 V CB 2.233 33.489 31.823 -0.944 0.000 1.003 39 V HN 0.616 nan 8.190 nan 0.000 0.425 40 V N 3.664 123.438 119.914 -0.234 0.000 2.409 40 V HA 0.851 4.975 4.120 0.007 0.000 0.291 40 V C 0.414 176.229 176.094 -0.466 0.000 1.020 40 V CA 0.057 62.171 62.300 -0.311 0.000 0.848 40 V CB 1.530 33.187 31.823 -0.277 0.000 0.990 40 V HN 1.024 nan 8.190 nan 0.000 0.430 41 G N 6.208 114.705 108.800 -0.505 0.000 2.356 41 G HA2 0.560 4.524 3.960 0.007 0.000 0.312 41 G HA3 0.560 4.524 3.960 0.007 0.000 0.312 41 G C -0.512 174.013 174.900 -0.625 0.000 1.096 41 G CA 0.093 44.943 45.100 -0.416 0.000 0.950 41 G HN 1.364 nan 8.290 nan 0.000 0.428 42 V N 0.899 120.489 119.914 -0.540 0.000 2.919 42 V HA 0.811 4.934 4.120 0.007 0.000 0.316 42 V C -2.706 173.321 176.094 -0.113 0.000 1.077 42 V CA -3.080 58.936 62.300 -0.473 0.000 0.977 42 V CB 2.327 33.760 31.823 -0.650 0.000 1.039 42 V HN 0.415 nan 8.190 nan 0.000 0.441 43 P HA 0.270 nan 4.420 nan 0.000 0.268 43 P C 0.790 178.096 177.300 0.010 0.000 1.205 43 P CA 0.608 63.753 63.100 0.075 0.000 0.771 43 P CB 1.073 32.890 31.700 0.194 0.000 0.858 44 A N 4.097 126.887 122.820 -0.049 0.000 1.940 44 A HA -0.245 4.079 4.320 0.007 0.000 0.221 44 A C 1.935 179.452 177.584 -0.112 0.000 1.190 44 A CA 1.819 53.814 52.037 -0.070 0.000 0.647 44 A CB -1.622 17.335 19.000 -0.072 0.000 0.821 44 A HN 0.617 nan 8.150 nan 0.000 0.457 45 I N -2.300 118.136 120.570 -0.223 0.000 2.530 45 I HA -0.270 3.904 4.170 0.007 0.000 0.257 45 I C 1.494 177.365 176.117 -0.411 0.000 1.179 45 I CA 1.382 62.450 61.300 -0.386 0.000 1.440 45 I CB -0.291 37.336 38.000 -0.622 0.000 1.087 45 I HN 0.507 nan 8.210 nan 0.000 0.440 46 Y N -0.827 119.475 120.300 0.003 0.000 2.481 46 Y HA 0.225 4.780 4.550 0.007 0.000 0.247 46 Y C 1.967 177.855 175.900 -0.021 0.000 1.151 46 Y CA -0.499 57.608 58.100 0.012 0.000 1.238 46 Y CB 0.144 38.641 38.460 0.061 0.000 1.179 46 Y HN -0.015 nan 8.280 nan 0.000 0.524 47 L N 0.546 121.806 121.223 0.062 0.000 1.971 47 L HA -0.307 4.037 4.340 0.007 0.000 0.215 47 L C 2.573 179.455 176.870 0.020 0.000 1.072 47 L CA 2.224 57.069 54.840 0.009 0.000 0.758 47 L CB -0.295 41.755 42.059 -0.016 0.000 0.889 47 L HN 0.337 nan 8.230 nan 0.000 0.433 48 E N 0.045 120.260 120.200 0.025 0.000 2.051 48 E HA -0.283 4.071 4.350 0.007 0.000 0.192 48 E C 2.181 178.806 176.600 0.043 0.000 0.991 48 E CA 1.313 57.729 56.400 0.026 0.000 0.799 48 E CB -0.135 29.577 29.700 0.020 0.000 0.748 48 E HN 0.272 nan 8.360 nan 0.000 0.449 49 L N 0.466 121.733 121.223 0.072 0.000 1.990 49 L HA -0.186 4.157 4.340 0.007 0.000 0.213 49 L C 2.334 179.245 176.870 0.067 0.000 1.072 49 L CA 1.677 56.568 54.840 0.084 0.000 0.755 49 L CB -0.717 41.430 42.059 0.146 0.000 0.889 49 L HN 0.121 nan 8.230 nan 0.000 0.432 50 V N -0.114 119.842 119.914 0.070 0.000 2.343 50 V HA -0.283 3.841 4.120 0.007 0.000 0.247 50 V C 2.781 178.886 176.094 0.018 0.000 1.051 50 V CA 1.957 64.280 62.300 0.037 0.000 1.036 50 V CB -0.787 31.015 31.823 -0.035 0.000 0.654 50 V HN 0.551 nan 8.190 nan 0.000 0.451 51 R N 1.170 121.677 120.500 0.012 0.000 2.152 51 R HA -0.150 4.194 4.340 0.007 0.000 0.232 51 R C 2.254 178.570 176.300 0.026 0.000 1.117 51 R CA 2.203 58.312 56.100 0.016 0.000 0.981 51 R CB -0.900 29.410 30.300 0.017 0.000 0.870 51 R HN 0.706 nan 8.270 nan 0.000 0.451 52 T N -3.673 110.899 114.554 0.029 0.000 2.978 52 T HA -0.033 4.321 4.350 0.007 0.000 0.262 52 T C 2.051 176.769 174.700 0.029 0.000 1.063 52 T CA 0.940 63.057 62.100 0.028 0.000 1.140 52 T CB -0.650 68.235 68.868 0.028 0.000 0.886 52 T HN 0.245 nan 8.240 nan 0.000 0.470 53 C N 1.621 120.941 119.300 0.033 0.000 2.539 53 C HA 0.459 4.923 4.460 0.007 0.000 0.268 53 C C 0.918 175.931 174.990 0.039 0.000 1.395 53 C CA -0.749 58.289 59.018 0.032 0.000 1.757 53 C CB -0.856 26.903 27.740 0.031 0.000 1.851 53 C HN 0.373 nan 8.230 nan 0.000 0.545 54 V N 2.069 122.008 119.914 0.042 0.000 2.472 54 V HA 0.301 4.425 4.120 0.007 0.000 0.290 54 V C -2.175 173.947 176.094 0.047 0.000 1.037 54 V CA -1.492 60.838 62.300 0.050 0.000 0.908 54 V CB 1.184 33.036 31.823 0.049 0.000 0.985 54 V HN 0.097 nan 8.190 nan 0.000 0.454 55 P HA 0.011 nan 4.420 nan 0.000 0.264 55 P C 0.612 177.943 177.300 0.052 0.000 1.179 55 P CA 0.247 63.377 63.100 0.050 0.000 0.763 55 P CB 0.585 32.317 31.700 0.053 0.000 0.806 56 A N 2.629 125.479 122.820 0.049 0.000 2.076 56 A HA -0.180 4.144 4.320 0.007 0.000 0.220 56 A C 2.063 179.687 177.584 0.067 0.000 1.160 56 A CA 2.013 54.083 52.037 0.054 0.000 0.653 56 A CB -1.377 17.650 19.000 0.045 0.000 0.801 56 A HN 0.616 nan 8.150 nan 0.000 0.455 57 S N -0.565 115.173 115.700 0.063 0.000 2.428 57 S HA 0.114 4.588 4.470 0.007 0.000 0.230 57 S C 0.718 175.366 174.600 0.080 0.000 1.014 57 S CA 0.263 58.506 58.200 0.071 0.000 0.957 57 S CB -0.470 62.766 63.200 0.060 0.000 0.784 57 S HN 0.431 nan 8.310 nan 0.000 0.499 58 I N 2.530 123.142 120.570 0.071 0.000 2.342 58 I HA 0.414 4.588 4.170 0.007 0.000 0.291 58 I C 1.053 177.205 176.117 0.058 0.000 1.010 58 I CA -0.641 60.694 61.300 0.058 0.000 1.308 58 I CB 1.001 39.037 38.000 0.061 0.000 1.400 58 I HN 0.231 nan 8.210 nan 0.000 0.488 59 G N 5.397 114.209 108.800 0.019 0.000 2.527 59 G HA2 0.434 4.398 3.960 0.007 0.000 0.248 59 G HA3 0.434 4.398 3.960 0.007 0.000 0.248 59 G C -0.565 174.307 174.900 -0.047 0.000 1.231 59 G CA -0.224 44.905 45.100 0.049 0.000 0.838 59 G HN 0.388 nan 8.290 nan 0.000 0.570 60 V N 1.006 120.965 119.914 0.075 0.000 2.483 60 V HA 0.683 4.807 4.120 0.007 0.000 0.297 60 V C 0.317 176.439 176.094 0.046 0.000 1.027 60 V CA -0.644 61.644 62.300 -0.021 0.000 0.855 60 V CB 1.130 32.946 31.823 -0.013 0.000 0.995 60 V HN 1.131 nan 8.190 nan 0.000 0.424 61 A N 3.806 126.594 122.820 -0.054 0.000 2.355 61 A HA 0.973 5.297 4.320 0.007 0.000 0.324 61 A C 0.108 177.663 177.584 -0.049 0.000 1.117 61 A CA -0.257 51.796 52.037 0.027 0.000 0.785 61 A CB 1.552 20.573 19.000 0.035 0.000 1.254 61 A HN 1.262 nan 8.150 nan 0.000 0.453 62 A N 0.446 123.265 122.820 -0.002 0.000 2.304 62 A HA 0.513 4.837 4.320 0.007 0.000 0.271 62 A C 0.500 178.064 177.584 -0.032 0.000 1.091 62 A CA -0.299 51.720 52.037 -0.030 0.000 0.812 62 A CB 0.290 19.284 19.000 -0.010 0.000 1.056 62 A HN 0.870 nan 8.150 nan 0.000 0.489 63 Q N -0.394 119.376 119.800 -0.050 0.000 2.360 63 Q HA 0.135 4.479 4.340 0.007 0.000 0.202 63 Q C -0.438 175.545 176.000 -0.028 0.000 0.915 63 Q CA 0.203 55.975 55.803 -0.051 0.000 0.943 63 Q CB 0.173 28.864 28.738 -0.078 0.000 1.064 63 Q HN 0.728 nan 8.270 nan 0.000 0.511 64 N N -0.941 117.749 118.700 -0.016 0.000 4.046 64 N HA 0.199 4.943 4.740 0.007 0.000 0.217 64 N C -1.974 173.540 175.510 0.007 0.000 1.317 64 N CA -0.491 52.557 53.050 -0.003 0.000 0.871 64 N CB 0.901 39.370 38.487 -0.030 0.000 1.461 64 N HN 0.124 nan 8.380 nan 0.000 0.489 65 C N -0.833 118.487 119.300 0.032 0.000 3.295 65 C HA 0.736 5.200 4.460 0.007 0.000 0.341 65 C C -1.251 173.811 174.990 0.120 0.000 1.418 65 C CA -0.966 58.088 59.018 0.060 0.000 1.240 65 C CB 0.180 27.946 27.740 0.042 0.000 1.562 65 C HN 0.717 nan 8.230 nan 0.000 0.457 66 Y N 1.573 121.849 120.300 -0.040 0.000 2.593 66 Y HA 0.602 5.156 4.550 0.006 0.000 0.330 66 Y C 1.589 177.458 175.900 -0.052 0.000 1.223 66 Y CA -0.533 57.504 58.100 -0.105 0.000 1.350 66 Y CB 1.187 39.523 38.460 -0.206 0.000 1.499 66 Y HN 0.853 nan 8.280 nan 0.000 0.554 67 K N 0.441 120.327 120.400 -0.856 0.000 2.374 67 K HA 0.352 4.676 4.320 0.007 0.000 0.196 67 K C -0.774 175.329 176.600 -0.828 0.000 1.023 67 K CA 0.394 56.300 56.287 -0.635 0.000 1.103 67 K CB -0.203 31.863 32.500 -0.724 0.000 0.848 67 K HN 0.245 nan 8.250 nan 0.000 0.528 68 V N -3.471 116.088 119.914 -0.593 0.000 3.040 68 V HA 0.374 4.498 4.120 0.007 0.000 0.312 68 V C -2.422 173.643 176.094 -0.047 0.000 1.115 68 V CA -2.320 59.673 62.300 -0.512 0.000 0.998 68 V CB 1.964 33.698 31.823 -0.148 0.000 1.042 68 V HN -0.249 nan 8.190 nan 0.000 0.433 69 P HA 0.003 nan 4.420 nan 0.000 0.217 69 P C -0.185 177.208 177.300 0.154 0.000 1.150 69 P CA 1.504 64.722 63.100 0.197 0.000 0.832 69 P CB 0.045 31.835 31.700 0.150 0.000 0.787 70 K N -3.419 117.073 120.400 0.153 0.000 2.579 70 K HA 0.696 5.020 4.320 0.007 0.000 0.284 70 K C -0.797 175.937 176.600 0.223 0.000 0.990 70 K CA -0.964 55.420 56.287 0.162 0.000 0.880 70 K CB 1.477 34.035 32.500 0.096 0.000 1.488 70 K HN 0.059 nan 8.250 nan 0.000 0.425 71 G N -0.475 108.443 108.800 0.197 0.000 2.324 71 G HA2 0.405 4.369 3.960 0.007 0.000 0.293 71 G HA3 0.405 4.369 3.960 0.007 0.000 0.293 71 G C -1.576 173.220 174.900 -0.174 0.000 1.297 71 G CA -0.501 44.650 45.100 0.085 0.000 0.853 71 G HN 0.783 nan 8.290 nan 0.000 0.535 72 A N 0.004 122.474 122.820 -0.583 0.000 3.026 72 A HA 0.633 4.957 4.320 0.007 0.000 0.272 72 A C -0.693 176.352 177.584 -0.899 0.000 1.782 72 A CA 0.041 51.730 52.037 -0.580 0.000 1.451 72 A CB -1.210 17.512 19.000 -0.462 0.000 1.081 72 A HN 0.845 nan 8.150 nan 0.000 0.611 73 F N 0.423 120.310 119.950 -0.104 0.000 2.622 73 F HA 0.204 4.735 4.527 0.007 0.000 0.338 73 F C 0.611 176.309 175.800 -0.171 0.000 1.334 73 F CA -0.673 57.206 58.000 -0.201 0.000 1.179 73 F CB 0.593 39.367 39.000 -0.376 0.000 1.471 73 F HN 0.145 nan 8.300 nan 0.000 0.576 74 T N 1.091 115.628 114.554 -0.029 0.000 2.866 74 T HA 0.339 4.693 4.350 0.007 0.000 0.293 74 T C 1.202 175.881 174.700 -0.035 0.000 1.005 74 T CA 1.436 63.516 62.100 -0.033 0.000 1.162 74 T CB 0.470 69.312 68.868 -0.043 0.000 0.968 74 T HN 1.002 nan 8.240 nan 0.000 0.530 75 G N 2.544 111.321 108.800 -0.038 0.000 2.176 75 G HA2 -0.181 3.783 3.960 0.007 0.000 0.253 75 G HA3 -0.181 3.783 3.960 0.007 0.000 0.253 75 G C -0.046 174.813 174.900 -0.069 0.000 0.979 75 G CA -0.262 44.805 45.100 -0.054 0.000 0.641 75 G HN 0.632 nan 8.290 nan 0.000 0.530 76 E N 0.004 120.167 120.200 -0.062 0.000 2.232 76 E HA 0.763 5.117 4.350 0.007 0.000 0.264 76 E C 0.640 177.235 176.600 -0.009 0.000 0.973 76 E CA -0.426 55.931 56.400 -0.070 0.000 0.849 76 E CB 2.041 31.629 29.700 -0.187 0.000 1.198 76 E HN 0.776 nan 8.360 nan 0.000 0.407 77 I N -2.429 118.151 120.570 0.016 0.000 2.934 77 I HA 0.618 4.792 4.170 0.007 0.000 0.306 77 I C -0.182 175.982 176.117 0.079 0.000 1.110 77 I CA -0.901 60.420 61.300 0.036 0.000 1.019 77 I CB 2.241 40.245 38.000 0.008 0.000 1.227 77 I HN 0.407 nan 8.210 nan 0.000 0.434 78 S N 1.675 117.426 115.700 0.084 0.000 2.689 78 S HA 0.645 5.119 4.470 0.007 0.000 0.306 78 S C -2.331 172.299 174.600 0.051 0.000 1.104 78 S CA -1.489 56.779 58.200 0.114 0.000 0.973 78 S CB 1.783 65.083 63.200 0.166 0.000 1.121 78 S HN 0.524 nan 8.310 nan 0.000 0.523 79 P HA -0.048 nan 4.420 nan 0.000 0.216 79 P C 1.554 178.816 177.300 -0.062 0.000 1.150 79 P CA 2.017 65.066 63.100 -0.084 0.000 0.837 79 P CB -0.215 31.328 31.700 -0.261 0.000 0.786 80 A N -1.112 121.691 122.820 -0.029 0.000 1.902 80 A HA -0.216 4.108 4.320 0.007 0.000 0.217 80 A C 2.167 179.749 177.584 -0.003 0.000 1.181 80 A CA 1.919 53.949 52.037 -0.013 0.000 0.623 80 A CB -1.397 17.616 19.000 0.023 0.000 0.818 80 A HN 0.123 nan 8.150 nan 0.000 0.443 81 M N -0.816 118.790 119.600 0.011 0.000 2.132 81 M HA -0.055 4.429 4.480 0.007 0.000 0.263 81 M C 2.084 178.382 176.300 -0.003 0.000 1.065 81 M CA 1.440 56.744 55.300 0.007 0.000 1.122 81 M CB -0.507 32.102 32.600 0.015 0.000 1.365 81 M HN 0.382 nan 8.290 nan 0.000 0.411 82 I N 0.212 120.777 120.570 -0.008 0.000 2.208 82 I HA -0.318 3.856 4.170 0.007 0.000 0.245 82 I C 2.351 178.459 176.117 -0.015 0.000 1.097 82 I CA 1.401 62.694 61.300 -0.012 0.000 1.363 82 I CB -0.484 37.507 38.000 -0.015 0.000 1.051 82 I HN 0.270 nan 8.210 nan 0.000 0.413 83 K N 0.184 120.569 120.400 -0.025 0.000 2.155 83 K HA -0.193 4.131 4.320 0.007 0.000 0.203 83 K C 1.630 178.221 176.600 -0.016 0.000 1.052 83 K CA 1.479 57.749 56.287 -0.028 0.000 0.948 83 K CB -0.298 32.175 32.500 -0.045 0.000 0.728 83 K HN 0.259 nan 8.250 nan 0.000 0.448 84 D N 0.896 121.289 120.400 -0.011 0.000 2.178 84 D HA -0.129 4.514 4.640 0.007 0.000 0.201 84 D C 1.522 177.821 176.300 -0.003 0.000 0.980 84 D CA 0.954 54.951 54.000 -0.006 0.000 0.842 84 D CB 0.288 41.086 40.800 -0.002 0.000 0.948 84 D HN 0.080 nan 8.370 nan 0.000 0.472 85 V N -3.975 115.938 119.914 -0.002 0.000 3.647 85 V HA 0.542 4.666 4.120 0.007 0.000 0.279 85 V C 1.599 177.696 176.094 0.006 0.000 1.314 85 V CA 0.506 62.807 62.300 0.002 0.000 1.125 85 V CB -0.029 31.795 31.823 0.002 0.000 0.907 85 V HN 0.275 nan 8.190 nan 0.000 0.434 86 G N 0.015 108.817 108.800 0.004 0.000 2.232 86 G HA2 -0.103 3.861 3.960 0.007 0.000 0.226 86 G HA3 -0.103 3.861 3.960 0.007 0.000 0.226 86 G C 0.553 175.463 174.900 0.017 0.000 0.996 86 G CA 0.057 45.162 45.100 0.009 0.000 0.626 86 G HN 1.589 nan 8.290 nan 0.000 0.509 87 A N 1.011 123.841 122.820 0.016 0.000 2.531 87 A HA 0.475 4.799 4.320 0.007 0.000 0.236 87 A C 1.205 178.811 177.584 0.035 0.000 1.062 87 A CA 1.310 53.368 52.037 0.034 0.000 0.760 87 A CB 0.210 19.223 19.000 0.022 0.000 0.995 87 A HN 0.841 nan 8.150 nan 0.000 0.501 88 D N -0.422 120.031 120.400 0.089 0.000 2.500 88 D HA 0.117 4.761 4.640 0.007 0.000 0.217 88 D C -0.410 175.848 176.300 -0.070 0.000 1.159 88 D CA -0.013 53.992 54.000 0.008 0.000 0.828 88 D CB 0.012 40.821 40.800 0.016 0.000 1.039 88 D HN 0.529 nan 8.370 nan 0.000 0.512 89 W N 0.169 121.444 121.300 -0.043 0.000 2.902 89 W HA 0.653 5.317 4.660 0.006 0.000 0.346 89 W C -0.972 175.517 176.519 -0.050 0.000 1.139 89 W CA -1.041 56.279 57.345 -0.041 0.000 1.139 89 W CB 2.039 31.478 29.460 -0.035 0.000 1.439 89 W HN -0.247 nan 8.180 nan 0.000 0.558 90 V N 3.298 123.363 119.914 0.252 0.000 2.891 90 V HA 0.512 4.635 4.120 0.007 0.000 0.304 90 V C -1.188 174.990 176.094 0.140 0.000 1.171 90 V CA -0.927 61.448 62.300 0.126 0.000 0.943 90 V CB 1.535 33.385 31.823 0.046 0.000 1.037 90 V HN 0.466 nan 8.190 nan 0.000 0.427 91 I N 7.097 127.722 120.570 0.092 0.000 2.342 91 I HA 0.480 4.654 4.170 0.007 0.000 0.291 91 I C -0.580 175.587 176.117 0.084 0.000 1.010 91 I CA -0.312 61.045 61.300 0.095 0.000 1.308 91 I CB 1.244 39.283 38.000 0.064 0.000 1.400 91 I HN 0.403 nan 8.210 nan 0.000 0.488 92 L N 4.809 126.088 121.223 0.094 0.000 2.388 92 L HA 0.562 4.906 4.340 0.007 0.000 0.264 92 L C 0.791 177.714 176.870 0.089 0.000 0.998 92 L CA -0.602 54.285 54.840 0.078 0.000 0.817 92 L CB 1.948 44.036 42.059 0.049 0.000 1.338 92 L HN 0.850 nan 8.230 nan 0.000 0.414 93 G N 0.034 108.886 108.800 0.087 0.000 2.162 93 G HA2 -0.266 3.698 3.960 0.007 0.000 0.260 93 G HA3 -0.266 3.698 3.960 0.007 0.000 0.260 93 G C 0.377 175.326 174.900 0.081 0.000 0.976 93 G CA 0.178 45.324 45.100 0.077 0.000 0.655 93 G HN 0.804 nan 8.290 nan 0.000 0.533 94 H N 1.483 120.576 119.070 0.039 0.000 3.092 94 H HA 0.179 4.739 4.556 0.007 0.000 0.332 94 H C 2.125 177.475 175.328 0.037 0.000 1.029 94 H CA 1.339 57.405 56.048 0.030 0.000 1.376 94 H CB 0.865 30.646 29.762 0.032 0.000 1.329 94 H HN 0.441 nan 8.280 nan 0.000 0.598 95 S N 2.903 118.369 115.700 -0.389 0.000 2.419 95 S HA -0.186 4.288 4.470 0.007 0.000 0.235 95 S C 1.603 176.248 174.600 0.076 0.000 1.019 95 S CA 1.555 59.669 58.200 -0.145 0.000 0.982 95 S CB -0.082 62.972 63.200 -0.243 0.000 0.789 95 S HN 0.758 nan 8.310 nan 0.000 0.490 96 E N 0.766 121.169 120.200 0.339 0.000 2.152 96 E HA 0.030 4.384 4.350 0.007 0.000 0.192 96 E C 2.532 179.328 176.600 0.327 0.000 0.983 96 E CA 0.740 57.319 56.400 0.300 0.000 0.818 96 E CB 0.006 29.908 29.700 0.336 0.000 0.758 96 E HN 0.497 nan 8.360 nan 0.000 0.467 97 R N 0.121 120.837 120.500 0.360 0.000 2.093 97 R HA 0.066 4.410 4.340 0.007 0.000 0.224 97 R C 2.213 178.660 176.300 0.245 0.000 1.101 97 R CA 0.583 56.906 56.100 0.373 0.000 0.979 97 R CB -0.053 30.386 30.300 0.232 0.000 0.877 97 R HN 0.083 nan 8.270 nan 0.000 0.441 98 R N 0.620 121.211 120.500 0.152 0.000 2.075 98 R HA -0.097 4.247 4.340 0.007 0.000 0.232 98 R C 2.220 178.557 176.300 0.062 0.000 1.126 98 R CA 1.412 57.566 56.100 0.090 0.000 0.963 98 R CB 0.016 30.345 30.300 0.048 0.000 0.858 98 R HN 0.320 nan 8.270 nan 0.000 0.435 99 Q N -0.262 119.563 119.800 0.041 0.000 2.200 99 Q HA 0.097 4.441 4.340 0.007 0.000 0.197 99 Q C 2.131 178.086 176.000 -0.075 0.000 0.953 99 Q CA 0.712 56.510 55.803 -0.009 0.000 0.851 99 Q CB 0.288 29.017 28.738 -0.015 0.000 0.938 99 Q HN 0.277 nan 8.270 nan 0.000 0.488 100 I N -0.277 120.204 120.570 -0.148 0.000 2.333 100 I HA -0.136 4.037 4.170 0.007 0.000 0.246 100 I C 0.988 176.730 176.117 -0.625 0.000 1.106 100 I CA 1.123 62.161 61.300 -0.437 0.000 1.411 100 I CB 0.141 37.743 38.000 -0.663 0.000 1.082 100 I HN 0.103 nan 8.210 nan 0.000 0.420 101 F N 0.697 120.666 119.950 0.030 0.000 2.664 101 F HA 0.354 4.885 4.527 0.007 0.000 0.303 101 F C 1.643 177.461 175.800 0.030 0.000 1.092 101 F CA -0.053 57.964 58.000 0.028 0.000 1.305 101 F CB -0.282 38.736 39.000 0.030 0.000 1.054 101 F HN 0.091 nan 8.300 nan 0.000 0.565 102 G N 1.240 110.101 108.800 0.102 0.000 2.341 102 G HA2 -0.325 3.639 3.960 0.007 0.000 0.292 102 G HA3 -0.325 3.639 3.960 0.007 0.000 0.292 102 G C 0.050 175.008 174.900 0.095 0.000 1.021 102 G CA 0.001 45.149 45.100 0.079 0.000 0.905 102 G HN 0.450 nan 8.290 nan 0.000 0.508 103 E N 0.688 120.959 120.200 0.117 0.000 2.316 103 E HA 0.397 4.751 4.350 0.007 0.000 0.275 103 E C 1.042 177.682 176.600 0.067 0.000 1.029 103 E CA 0.303 56.761 56.400 0.096 0.000 0.871 103 E CB 0.756 30.520 29.700 0.106 0.000 1.022 103 E HN 0.528 nan 8.360 nan 0.000 0.418 104 S N 2.395 118.126 115.700 0.052 0.000 2.645 104 S HA 0.091 4.565 4.470 0.007 0.000 0.266 104 S C 0.599 175.218 174.600 0.032 0.000 1.258 104 S CA -0.803 57.420 58.200 0.039 0.000 0.990 104 S CB 1.090 64.311 63.200 0.033 0.000 0.967 104 S HN 0.390 nan 8.310 nan 0.000 0.556 105 D N 1.124 121.541 120.400 0.028 0.000 2.104 105 D HA -0.103 4.541 4.640 0.007 0.000 0.194 105 D C 1.780 178.093 176.300 0.022 0.000 0.994 105 D CA 1.685 55.701 54.000 0.027 0.000 0.830 105 D CB -0.461 40.356 40.800 0.028 0.000 0.959 105 D HN 0.680 nan 8.370 nan 0.000 0.452 106 E N 0.548 120.759 120.200 0.018 0.000 2.038 106 E HA -0.138 4.216 4.350 0.007 0.000 0.195 106 E C 2.013 178.605 176.600 -0.014 0.000 1.000 106 E CA 0.265 56.668 56.400 0.006 0.000 0.803 106 E CB -0.547 29.158 29.700 0.008 0.000 0.750 106 E HN 0.168 nan 8.360 nan 0.000 0.448 107 L N 0.544 121.760 121.223 -0.012 0.000 2.012 107 L HA -0.162 4.182 4.340 0.007 0.000 0.210 107 L C 1.882 178.725 176.870 -0.045 0.000 1.073 107 L CA 1.603 56.420 54.840 -0.038 0.000 0.748 107 L CB -0.489 41.568 42.059 -0.003 0.000 0.891 107 L HN 0.123 nan 8.230 nan 0.000 0.431 108 I N 0.191 120.756 120.570 -0.009 0.000 2.208 108 I HA -0.287 3.887 4.170 0.007 0.000 0.245 108 I C 2.706 178.812 176.117 -0.017 0.000 1.097 108 I CA 1.516 62.816 61.300 -0.000 0.000 1.363 108 I CB -2.004 36.011 38.000 0.025 0.000 1.051 108 I HN 0.395 nan 8.210 nan 0.000 0.413 109 A N 0.690 123.501 122.820 -0.015 0.000 1.883 109 A HA -0.219 4.105 4.320 0.007 0.000 0.217 109 A C 2.248 179.798 177.584 -0.056 0.000 1.186 109 A CA 1.709 53.732 52.037 -0.024 0.000 0.624 109 A CB -0.699 18.299 19.000 -0.003 0.000 0.822 109 A HN 0.506 nan 8.150 nan 0.000 0.444 110 E N -0.203 119.955 120.200 -0.071 0.000 2.110 110 E HA -0.203 4.151 4.350 0.007 0.000 0.193 110 E C 2.073 178.609 176.600 -0.108 0.000 0.988 110 E CA 1.363 57.701 56.400 -0.103 0.000 0.804 110 E CB -0.173 29.439 29.700 -0.147 0.000 0.745 110 E HN 0.595 nan 8.360 nan 0.000 0.458 111 K N 0.496 120.830 120.400 -0.109 0.000 2.057 111 K HA -0.097 4.227 4.320 0.007 0.000 0.206 111 K C 2.233 178.806 176.600 -0.045 0.000 1.050 111 K CA 1.000 57.238 56.287 -0.081 0.000 0.935 111 K CB -0.056 32.404 32.500 -0.067 0.000 0.715 111 K HN -0.034 nan 8.250 nan 0.000 0.439 112 V N 1.283 121.163 119.914 -0.057 0.000 2.261 112 V HA -0.344 3.780 4.120 0.007 0.000 0.246 112 V C 2.526 178.554 176.094 -0.110 0.000 1.047 112 V CA 1.770 64.023 62.300 -0.080 0.000 1.015 112 V CB -0.491 31.278 31.823 -0.091 0.000 0.642 112 V HN 0.551 nan 8.190 nan 0.000 0.446 113 C N -0.126 119.111 119.300 -0.105 0.000 2.393 113 C HA -0.294 4.170 4.460 0.007 0.000 0.276 113 C C 2.791 177.748 174.990 -0.055 0.000 1.215 113 C CA 1.918 60.874 59.018 -0.104 0.000 1.743 113 C CB -1.386 26.305 27.740 -0.082 0.000 2.044 113 C HN 0.762 nan 8.230 nan 0.000 0.464 114 H N -0.056 118.936 119.070 -0.130 0.000 2.353 114 H HA -0.075 4.485 4.556 0.007 0.000 0.300 114 H C 2.330 177.595 175.328 -0.105 0.000 1.090 114 H CA 1.601 57.579 56.048 -0.117 0.000 1.327 114 H CB -0.131 29.550 29.762 -0.134 0.000 1.383 114 H HN 0.575 nan 8.280 nan 0.000 0.508 115 A N 1.260 123.968 122.820 -0.187 0.000 1.877 115 A HA -0.132 4.192 4.320 0.007 0.000 0.216 115 A C 2.687 180.136 177.584 -0.224 0.000 1.186 115 A CA 1.307 53.206 52.037 -0.230 0.000 0.620 115 A CB -0.862 18.061 19.000 -0.128 0.000 0.822 115 A HN 0.406 nan 8.150 nan 0.000 0.443 116 L N -0.624 120.486 121.223 -0.189 0.000 2.017 116 L HA -0.208 4.136 4.340 0.007 0.000 0.208 116 L C 2.578 179.344 176.870 -0.174 0.000 1.073 116 L CA 1.730 56.457 54.840 -0.188 0.000 0.745 116 L CB -0.681 41.261 42.059 -0.196 0.000 0.894 116 L HN 0.460 nan 8.230 nan 0.000 0.432 117 E N -0.422 119.684 120.200 -0.158 0.000 2.265 117 E HA -0.151 4.203 4.350 0.007 0.000 0.196 117 E C 2.030 178.541 176.600 -0.148 0.000 0.996 117 E CA 1.168 57.494 56.400 -0.124 0.000 0.832 117 E CB -0.051 29.607 29.700 -0.070 0.000 0.756 117 E HN 0.370 nan 8.360 nan 0.000 0.491 118 S N -0.785 114.774 115.700 -0.234 0.000 2.593 118 S HA 0.129 4.603 4.470 0.007 0.000 0.217 118 S C 1.248 175.743 174.600 -0.175 0.000 0.966 118 S CA 0.540 58.596 58.200 -0.241 0.000 0.914 118 S CB 0.782 63.735 63.200 -0.411 0.000 0.776 118 S HN 0.512 nan 8.310 nan 0.000 0.523 119 G N 0.987 109.686 108.800 -0.168 0.000 2.148 119 G HA2 -0.178 3.786 3.960 0.007 0.000 0.203 119 G HA3 -0.178 3.786 3.960 0.007 0.000 0.203 119 G C -0.123 174.668 174.900 -0.182 0.000 0.993 119 G CA -0.449 44.560 45.100 -0.151 0.000 0.661 119 G HN 0.409 nan 8.290 nan 0.000 0.518 120 L N 0.297 121.397 121.223 -0.205 0.000 2.343 120 L HA 0.542 4.886 4.340 0.007 0.000 0.275 120 L C 0.691 177.367 176.870 -0.323 0.000 1.056 120 L CA -0.859 53.839 54.840 -0.236 0.000 0.804 120 L CB 1.322 43.276 42.059 -0.175 0.000 1.203 120 L HN -0.008 nan 8.230 nan 0.000 0.440 121 K N 1.522 121.602 120.400 -0.534 0.000 2.172 121 K HA 0.541 4.865 4.320 0.007 0.000 0.276 121 K C -1.024 175.310 176.600 -0.444 0.000 1.013 121 K CA -0.519 55.288 56.287 -0.800 0.000 0.913 121 K CB 1.911 33.268 32.500 -1.905 0.000 1.055 121 K HN 0.229 nan 8.250 nan 0.000 0.461 122 V N 4.162 123.957 119.914 -0.198 0.000 2.769 122 V HA 0.422 4.546 4.120 0.007 0.000 0.312 122 V C -0.292 175.949 176.094 0.246 0.000 1.061 122 V CA -0.863 61.477 62.300 0.065 0.000 0.931 122 V CB 1.853 33.671 31.823 -0.008 0.000 1.010 122 V HN 0.647 nan 8.190 nan 0.000 0.433 123 I N 3.553 124.289 120.570 0.276 0.000 2.405 123 I HA 0.562 4.736 4.170 0.007 0.000 0.280 123 I C 0.279 176.491 176.117 0.157 0.000 1.027 123 I CA -0.381 61.063 61.300 0.241 0.000 1.161 123 I CB 1.409 39.533 38.000 0.207 0.000 1.300 123 I HN 0.704 nan 8.210 nan 0.000 0.463 124 A N 6.029 128.935 122.820 0.144 0.000 2.274 124 A HA 0.577 4.901 4.320 0.007 0.000 0.309 124 A C -0.320 177.327 177.584 0.104 0.000 1.226 124 A CA -0.323 51.783 52.037 0.114 0.000 0.853 124 A CB 0.397 19.467 19.000 0.118 0.000 1.146 124 A HN 0.750 nan 8.150 nan 0.000 0.518 125 C N 2.805 122.149 119.300 0.073 0.000 2.366 125 C HA 0.805 5.269 4.460 0.007 0.000 0.345 125 C C 0.366 175.367 174.990 0.019 0.000 1.209 125 C CA -0.402 58.632 59.018 0.027 0.000 2.050 125 C CB -0.359 27.358 27.740 -0.039 0.000 2.359 125 C HN 0.794 nan 8.230 nan 0.000 0.527 126 I N -0.135 120.445 120.570 0.017 0.000 3.191 126 I HA 1.014 5.188 4.170 0.007 0.000 0.313 126 I C -0.298 175.835 176.117 0.028 0.000 1.193 126 I CA -0.562 60.762 61.300 0.040 0.000 0.968 126 I CB 2.253 40.306 38.000 0.087 0.000 1.262 126 I HN 0.872 nan 8.210 nan 0.000 0.456 127 G N 1.983 110.819 108.800 0.060 0.000 2.386 127 G HA2 0.353 4.317 3.960 0.007 0.000 0.302 127 G HA3 0.353 4.317 3.960 0.007 0.000 0.302 127 G C -1.994 172.958 174.900 0.088 0.000 1.629 127 G CA -0.650 44.480 45.100 0.050 0.000 0.917 127 G HN 1.004 nan 8.290 nan 0.000 0.676 128 E N 0.336 120.651 120.200 0.192 0.000 2.222 128 E HA 0.703 5.057 4.350 0.007 0.000 0.272 128 E C 0.417 177.135 176.600 0.197 0.000 0.982 128 E CA -0.199 56.289 56.400 0.147 0.000 0.842 128 E CB 1.629 31.395 29.700 0.110 0.000 1.144 128 E HN 0.764 nan 8.360 nan 0.000 0.397 129 T N -0.264 114.365 114.554 0.125 0.000 2.788 129 T HA 0.143 4.497 4.350 0.007 0.000 0.280 129 T C 1.265 176.076 174.700 0.186 0.000 0.984 129 T CA -0.613 61.569 62.100 0.137 0.000 0.972 129 T CB 0.651 69.560 68.868 0.069 0.000 1.039 129 T HN 0.417 nan 8.240 nan 0.000 0.530 130 L N 0.661 122.002 121.223 0.196 0.000 2.017 130 L HA 0.002 4.346 4.340 0.007 0.000 0.208 130 L C 2.617 179.532 176.870 0.075 0.000 1.073 130 L CA 1.786 56.739 54.840 0.188 0.000 0.745 130 L CB -1.181 40.980 42.059 0.170 0.000 0.894 130 L HN 0.817 nan 8.230 nan 0.000 0.432 131 E N -0.473 119.758 120.200 0.053 0.000 2.110 131 E HA -0.242 4.112 4.350 0.007 0.000 0.193 131 E C 1.963 178.565 176.600 0.002 0.000 0.988 131 E CA 1.524 57.937 56.400 0.021 0.000 0.804 131 E CB -0.142 29.569 29.700 0.018 0.000 0.745 131 E HN 0.679 nan 8.360 nan 0.000 0.458 132 E N 0.660 120.864 120.200 0.007 0.000 2.072 132 E HA -0.151 4.203 4.350 0.007 0.000 0.191 132 E C 2.205 178.772 176.600 -0.055 0.000 0.985 132 E CA 0.507 56.898 56.400 -0.016 0.000 0.801 132 E CB -0.059 29.640 29.700 -0.002 0.000 0.750 132 E HN 0.091 nan 8.360 nan 0.000 0.452 133 R N 1.277 121.732 120.500 -0.075 0.000 2.066 133 R HA -0.141 4.203 4.340 0.007 0.000 0.232 133 R C 1.906 178.111 176.300 -0.158 0.000 1.131 133 R CA 1.408 57.397 56.100 -0.185 0.000 0.955 133 R CB 0.054 30.131 30.300 -0.370 0.000 0.851 133 R HN 0.146 nan 8.270 nan 0.000 0.432 134 E N -0.277 119.862 120.200 -0.102 0.000 2.204 134 E HA -0.138 4.216 4.350 0.007 0.000 0.195 134 E C 1.364 177.928 176.600 -0.060 0.000 0.990 134 E CA 0.945 57.300 56.400 -0.074 0.000 0.821 134 E CB 0.036 29.716 29.700 -0.034 0.000 0.750 134 E HN 0.397 nan 8.360 nan 0.000 0.477 135 A N 0.519 123.307 122.820 -0.053 0.000 2.278 135 A HA 0.277 4.601 4.320 0.007 0.000 0.212 135 A C 1.539 179.089 177.584 -0.056 0.000 1.213 135 A CA 0.573 52.585 52.037 -0.043 0.000 0.840 135 A CB -0.406 18.576 19.000 -0.031 0.000 0.866 135 A HN 0.274 nan 8.150 nan 0.000 0.489 136 G N 0.020 108.772 108.800 -0.080 0.000 2.249 136 G HA2 -0.287 3.677 3.960 0.007 0.000 0.273 136 G HA3 -0.287 3.677 3.960 0.007 0.000 0.273 136 G C 0.477 175.319 174.900 -0.096 0.000 1.036 136 G CA 0.783 45.828 45.100 -0.093 0.000 0.824 136 G HN 0.576 nan 8.290 nan 0.000 0.504 137 K N -0.479 119.861 120.400 -0.100 0.000 2.440 137 K HA 0.184 4.508 4.320 0.007 0.000 0.206 137 K C 2.082 178.596 176.600 -0.144 0.000 1.025 137 K CA 0.412 56.638 56.287 -0.103 0.000 1.135 137 K CB 0.249 32.709 32.500 -0.067 0.000 0.856 137 K HN 0.281 nan 8.250 nan 0.000 0.502 138 T N 1.935 116.384 114.554 -0.174 0.000 2.607 138 T HA -0.201 4.153 4.350 0.007 0.000 0.267 138 T C 1.516 176.020 174.700 -0.327 0.000 1.049 138 T CA 1.569 63.552 62.100 -0.195 0.000 1.162 138 T CB -0.051 68.690 68.868 -0.211 0.000 0.863 138 T HN 0.383 nan 8.240 nan 0.000 0.424 139 E N 0.662 120.586 120.200 -0.460 0.000 2.077 139 E HA -0.170 4.183 4.350 0.007 0.000 0.193 139 E C 2.355 178.416 176.600 -0.897 0.000 0.989 139 E CA 0.978 56.794 56.400 -0.973 0.000 0.800 139 E CB -0.192 29.014 29.700 -0.822 0.000 0.746 139 E HN 0.603 nan 8.360 nan 0.000 0.452 140 E N 0.953 120.923 120.200 -0.383 0.000 2.070 140 E HA -0.212 4.142 4.350 0.007 0.000 0.197 140 E C 2.176 178.684 176.600 -0.154 0.000 1.004 140 E CA 1.422 57.722 56.400 -0.167 0.000 0.805 140 E CB 0.116 29.768 29.700 -0.079 0.000 0.744 140 E HN 0.045 nan 8.360 nan 0.000 0.451 141 V N 0.936 120.750 119.914 -0.166 0.000 2.270 141 V HA -0.234 3.890 4.120 0.007 0.000 0.245 141 V C 2.592 178.617 176.094 -0.114 0.000 1.043 141 V CA 1.705 63.945 62.300 -0.101 0.000 1.014 141 V CB -0.252 31.536 31.823 -0.057 0.000 0.645 141 V HN 0.466 nan 8.190 nan 0.000 0.447 142 V N -3.005 116.796 119.914 -0.188 0.000 2.515 142 V HA -0.149 3.975 4.120 0.007 0.000 0.250 142 V C 2.305 178.313 176.094 -0.143 0.000 1.058 142 V CA 1.639 63.859 62.300 -0.133 0.000 1.064 142 V CB -1.082 30.664 31.823 -0.128 0.000 0.675 142 V HN 0.346 nan 8.190 nan 0.000 0.461 143 F N 1.386 121.091 119.950 -0.408 0.000 2.259 143 F HA 0.130 4.660 4.527 0.006 0.000 0.298 143 F C 2.694 178.157 175.800 -0.562 0.000 1.088 143 F CA 1.440 58.956 58.000 -0.806 0.000 1.358 143 F CB -0.960 37.600 39.000 -0.733 0.000 1.040 143 F HN 0.202 nan 8.300 nan 0.000 0.505 144 R N 0.633 121.084 120.500 -0.082 0.000 2.075 144 R HA -0.154 4.190 4.340 0.007 0.000 0.232 144 R C 1.995 178.274 176.300 -0.035 0.000 1.126 144 R CA 1.540 57.622 56.100 -0.030 0.000 0.963 144 R CB -0.240 30.059 30.300 -0.002 0.000 0.858 144 R HN 0.301 nan 8.270 nan 0.000 0.435 145 Q N -0.482 119.292 119.800 -0.044 0.000 2.079 145 Q HA -0.096 4.248 4.340 0.007 0.000 0.200 145 Q C 2.004 178.003 176.000 -0.002 0.000 0.974 145 Q CA 2.077 57.875 55.803 -0.009 0.000 0.840 145 Q CB -0.014 28.726 28.738 0.002 0.000 0.898 145 Q HN 0.352 nan 8.270 nan 0.000 0.430 146 T N 1.221 115.725 114.554 -0.082 0.000 2.777 146 T HA -0.148 4.205 4.350 0.007 0.000 0.266 146 T C 1.700 176.425 174.700 0.043 0.000 1.040 146 T CA 1.256 63.325 62.100 -0.052 0.000 1.141 146 T CB -0.110 68.598 68.868 -0.267 0.000 0.868 146 T HN 0.230 nan 8.240 nan 0.000 0.444 147 K N 1.059 121.410 120.400 -0.080 0.000 2.103 147 K HA -0.063 4.261 4.320 0.007 0.000 0.207 147 K C 2.470 179.192 176.600 0.203 0.000 1.048 147 K CA 1.217 57.634 56.287 0.215 0.000 0.930 147 K CB -0.295 32.333 32.500 0.214 0.000 0.716 147 K HN 0.282 nan 8.250 nan 0.000 0.444 148 A N 1.382 124.273 122.820 0.118 0.000 1.877 148 A HA -0.146 4.178 4.320 0.007 0.000 0.216 148 A C 2.087 179.734 177.584 0.106 0.000 1.186 148 A CA 1.552 53.646 52.037 0.096 0.000 0.620 148 A CB -0.568 18.467 19.000 0.059 0.000 0.822 148 A HN 0.337 nan 8.150 nan 0.000 0.443 149 I N -0.241 120.406 120.570 0.128 0.000 2.179 149 I HA -0.279 3.895 4.170 0.007 0.000 0.242 149 I C 2.966 179.167 176.117 0.140 0.000 1.088 149 I CA 1.088 62.452 61.300 0.106 0.000 1.357 149 I CB -0.408 37.681 38.000 0.147 0.000 1.051 149 I HN 0.357 nan 8.210 nan 0.000 0.409 150 A N 0.805 123.856 122.820 0.386 0.000 1.978 150 A HA -0.187 4.137 4.320 0.007 0.000 0.220 150 A C 2.492 180.244 177.584 0.280 0.000 1.170 150 A CA 1.807 54.182 52.037 0.564 0.000 0.636 150 A CB -0.743 18.676 19.000 0.698 0.000 0.810 150 A HN 0.466 nan 8.150 nan 0.000 0.448 151 A N -0.981 121.953 122.820 0.191 0.000 2.070 151 A HA -0.074 4.250 4.320 0.007 0.000 0.220 151 A C 1.747 179.364 177.584 0.055 0.000 1.159 151 A CA 1.689 53.796 52.037 0.116 0.000 0.656 151 A CB -0.099 18.959 19.000 0.096 0.000 0.800 151 A HN 0.307 nan 8.150 nan 0.000 0.453 152 K N -0.952 119.459 120.400 0.017 0.000 2.374 152 K HA 0.338 4.662 4.320 0.007 0.000 0.202 152 K C -0.481 176.055 176.600 -0.107 0.000 1.040 152 K CA 0.109 56.373 56.287 -0.038 0.000 1.085 152 K CB 0.569 33.041 32.500 -0.048 0.000 0.873 152 K HN 0.215 nan 8.250 nan 0.000 0.539 153 V N 3.778 123.597 119.914 -0.158 0.000 2.417 153 V HA 0.175 4.299 4.120 0.007 0.000 0.291 153 V C 0.763 176.718 176.094 -0.231 0.000 1.024 153 V CA -0.709 61.373 62.300 -0.364 0.000 0.861 153 V CB 1.688 32.962 31.823 -0.915 0.000 0.985 153 V HN 0.264 nan 8.190 nan 0.000 0.436 154 N N 2.263 120.849 118.700 -0.189 0.000 2.463 154 N HA 0.067 4.811 4.740 0.007 0.000 0.183 154 N C 0.008 175.508 175.510 -0.015 0.000 1.064 154 N CA 0.015 53.041 53.050 -0.039 0.000 0.879 154 N CB 0.654 39.125 38.487 -0.026 0.000 1.148 154 N HN 0.609 nan 8.380 nan 0.000 0.451 155 D N -0.592 119.719 120.400 -0.148 0.000 2.492 155 D HA 0.234 4.878 4.640 0.007 0.000 0.248 155 D C -0.787 175.411 176.300 -0.170 0.000 1.101 155 D CA -0.654 53.313 54.000 -0.055 0.000 0.840 155 D CB 0.671 41.442 40.800 -0.049 0.000 1.209 155 D HN 0.062 nan 8.370 nan 0.000 0.524 156 W N 2.167 123.466 121.300 -0.003 0.000 3.220 156 W HA 0.087 4.751 4.660 0.006 0.000 0.328 156 W C 2.261 178.779 176.519 -0.002 0.000 1.205 156 W CA 0.090 57.438 57.345 0.005 0.000 1.773 156 W CB -0.146 29.328 29.460 0.024 0.000 1.086 156 W HN 0.471 nan 8.180 nan 0.000 0.622 157 S N 0.281 116.075 115.700 0.157 0.000 2.387 157 S HA -0.259 4.215 4.470 0.007 0.000 0.230 157 S C 1.154 175.779 174.600 0.041 0.000 1.035 157 S CA 1.675 59.928 58.200 0.089 0.000 1.014 157 S CB -0.756 62.469 63.200 0.042 0.000 0.836 157 S HN 0.483 nan 8.310 nan 0.000 0.466 158 N N 0.426 119.114 118.700 -0.020 0.000 2.279 158 N HA 0.335 5.079 4.740 0.007 0.000 0.226 158 N C -1.203 174.249 175.510 -0.097 0.000 1.126 158 N CA -0.243 52.740 53.050 -0.113 0.000 0.846 158 N CB 0.973 39.341 38.487 -0.198 0.000 1.050 158 N HN 0.175 nan 8.380 nan 0.000 0.502 159 V N 1.199 121.140 119.914 0.046 0.000 2.581 159 V HA 0.440 4.564 4.120 0.007 0.000 0.303 159 V C -0.109 176.118 176.094 0.222 0.000 1.041 159 V CA -0.720 61.655 62.300 0.125 0.000 0.907 159 V CB 2.188 34.130 31.823 0.198 0.000 0.994 159 V HN -0.239 nan 8.190 nan 0.000 0.442 160 V N 5.514 125.578 119.914 0.250 0.000 2.531 160 V HA 0.500 4.624 4.120 0.007 0.000 0.301 160 V C -0.325 175.897 176.094 0.213 0.000 1.034 160 V CA -0.407 62.041 62.300 0.246 0.000 0.865 160 V CB 1.920 33.923 31.823 0.300 0.000 0.995 160 V HN 0.666 nan 8.190 nan 0.000 0.424 161 I N 3.843 124.521 120.570 0.180 0.000 2.385 161 I HA 0.688 4.862 4.170 0.007 0.000 0.294 161 I C 0.429 176.613 176.117 0.112 0.000 0.988 161 I CA -0.351 61.040 61.300 0.152 0.000 1.265 161 I CB 1.726 39.807 38.000 0.135 0.000 1.388 161 I HN 0.693 nan 8.210 nan 0.000 0.480 162 A N 6.369 129.251 122.820 0.104 0.000 2.304 162 A HA 0.419 4.743 4.320 0.007 0.000 0.314 162 A C -1.202 176.433 177.584 0.085 0.000 1.187 162 A CA -0.388 51.702 52.037 0.089 0.000 0.810 162 A CB 0.546 19.586 19.000 0.067 0.000 1.183 162 A HN 0.607 nan 8.150 nan 0.000 0.487 163 Y N 2.153 122.438 120.300 -0.024 0.000 2.383 163 Y HA 0.410 4.964 4.550 0.006 0.000 0.344 163 Y C -0.032 175.854 175.900 -0.024 0.000 0.986 163 Y CA -0.407 57.680 58.100 -0.021 0.000 1.175 163 Y CB 0.742 39.178 38.460 -0.040 0.000 1.152 163 Y HN 0.683 nan 8.280 nan 0.000 0.511 164 E N 8.943 128.728 120.200 -0.691 0.000 2.055 164 E HA 0.204 4.558 4.350 0.007 0.000 0.274 164 E C -2.398 173.660 176.600 -0.904 0.000 0.949 164 E CA -2.236 53.742 56.400 -0.703 0.000 0.775 164 E CB 0.911 30.338 29.700 -0.455 0.000 1.097 164 E HN 0.476 nan 8.360 nan 0.000 0.404 165 P HA -0.001 nan 4.420 nan 0.000 0.230 165 P C 0.899 177.777 177.300 -0.704 0.000 1.791 165 P CA 0.066 62.761 63.100 -0.676 0.000 1.020 165 P CB 0.169 31.560 31.700 -0.514 0.000 1.977 166 V N 1.292 120.992 119.914 -0.357 0.000 2.453 166 V HA -0.215 3.909 4.120 0.007 0.000 0.252 166 V C 2.363 178.373 176.094 -0.141 0.000 1.068 166 V CA 2.014 64.186 62.300 -0.213 0.000 1.070 166 V CB -1.395 30.373 31.823 -0.091 0.000 0.664 166 V HN 0.530 nan 8.190 nan 0.000 0.461 167 W N 0.819 122.097 121.300 -0.036 0.000 2.364 167 W HA -0.091 4.574 4.660 0.007 0.000 0.281 167 W C 2.156 178.678 176.519 0.005 0.000 1.219 167 W CA 1.073 58.415 57.345 -0.004 0.000 1.220 167 W CB -1.161 28.312 29.460 0.021 0.000 1.127 167 W HN 0.313 nan 8.180 nan 0.000 0.556 168 A N 1.543 123.974 122.820 -0.650 0.000 2.014 168 A HA 0.031 4.355 4.320 0.007 0.000 0.218 168 A C 1.197 178.648 177.584 -0.222 0.000 1.163 168 A CA 0.518 52.227 52.037 -0.548 0.000 0.652 168 A CB -0.708 17.769 19.000 -0.871 0.000 0.808 168 A HN 0.086 nan 8.150 nan 0.000 0.449 169 I N 0.309 120.763 120.570 -0.193 0.000 2.752 169 I HA 0.167 4.341 4.170 0.007 0.000 0.289 169 I C 1.681 177.771 176.117 -0.045 0.000 1.197 169 I CA 1.585 62.822 61.300 -0.106 0.000 1.432 169 I CB -1.108 36.837 38.000 -0.091 0.000 1.359 169 I HN 0.529 nan 8.210 nan 0.000 0.571 170 G N 4.649 113.429 108.800 -0.033 0.000 2.184 170 G HA2 -0.331 3.633 3.960 0.007 0.000 0.264 170 G HA3 -0.331 3.633 3.960 0.007 0.000 0.264 170 G C 1.008 175.913 174.900 0.008 0.000 0.975 170 G CA 0.756 45.850 45.100 -0.009 0.000 0.642 170 G HN 0.564 nan 8.290 nan 0.000 0.536 171 T N -0.216 114.344 114.554 0.010 0.000 3.023 171 T HA 0.353 4.707 4.350 0.007 0.000 0.266 171 T C 2.314 177.034 174.700 0.034 0.000 1.093 171 T CA 2.425 64.550 62.100 0.043 0.000 1.129 171 T CB -0.367 68.549 68.868 0.079 0.000 0.899 171 T HN 2.012 nan 8.240 nan 0.000 0.491 172 G N 1.755 110.562 108.800 0.012 0.000 2.258 172 G HA2 -0.232 3.732 3.960 0.007 0.000 0.233 172 G HA3 -0.232 3.732 3.960 0.007 0.000 0.233 172 G C 0.086 174.993 174.900 0.012 0.000 1.006 172 G CA 0.376 45.483 45.100 0.012 0.000 0.620 172 G HN 0.706 nan 8.290 nan 0.000 0.511 173 K N 0.232 120.643 120.400 0.017 0.000 2.498 173 K HA 0.691 5.015 4.320 0.007 0.000 0.254 173 K C 0.076 176.671 176.600 -0.007 0.000 0.933 173 K CA -0.210 56.089 56.287 0.020 0.000 0.806 173 K CB 1.762 34.293 32.500 0.052 0.000 1.301 173 K HN 0.414 nan 8.250 nan 0.000 0.432 174 T N -0.660 113.881 114.554 -0.022 0.000 2.770 174 T HA 0.532 4.886 4.350 0.007 0.000 0.281 174 T C 0.606 175.289 174.700 -0.030 0.000 0.981 174 T CA -0.591 61.464 62.100 -0.075 0.000 0.955 174 T CB 0.800 69.655 68.868 -0.022 0.000 1.060 174 T HN 0.753 nan 8.240 nan 0.000 0.531 175 A N 1.389 124.167 122.820 -0.069 0.000 2.407 175 A HA 0.533 4.857 4.320 0.007 0.000 0.248 175 A C 1.069 178.744 177.584 0.152 0.000 1.082 175 A CA -0.289 51.850 52.037 0.170 0.000 0.785 175 A CB -0.550 18.620 19.000 0.285 0.000 1.020 175 A HN 1.176 nan 8.150 nan 0.000 0.489 176 T N -0.017 114.644 114.554 0.179 0.000 2.882 176 T HA 0.398 4.752 4.350 0.007 0.000 0.287 176 T C -1.973 172.741 174.700 0.023 0.000 1.014 176 T CA -1.323 60.827 62.100 0.082 0.000 1.049 176 T CB 0.800 69.718 68.868 0.083 0.000 1.001 176 T HN 0.321 nan 8.240 nan 0.000 0.525 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C 1.703 178.967 177.300 -0.059 0.000 1.150 177 P CA 0.951 63.995 63.100 -0.093 0.000 0.843 177 P CB 0.087 31.751 31.700 -0.060 0.000 0.787 178 Q N -0.135 119.660 119.800 -0.008 0.000 2.119 178 Q HA -0.175 4.169 4.340 0.007 0.000 0.201 178 Q C 2.165 178.187 176.000 0.037 0.000 0.972 178 Q CA 1.744 57.551 55.803 0.008 0.000 0.847 178 Q CB -0.806 27.942 28.738 0.016 0.000 0.903 178 Q HN 0.303 nan 8.270 nan 0.000 0.433 179 Q N -0.776 119.075 119.800 0.084 0.000 2.079 179 Q HA -0.090 4.254 4.340 0.007 0.000 0.200 179 Q C 2.020 178.139 176.000 0.199 0.000 0.974 179 Q CA 1.290 57.185 55.803 0.153 0.000 0.840 179 Q CB -0.245 28.659 28.738 0.277 0.000 0.898 179 Q HN 0.482 nan 8.270 nan 0.000 0.430 180 A N 1.074 123.993 122.820 0.165 0.000 1.858 180 A HA -0.298 4.026 4.320 0.007 0.000 0.216 180 A C 2.091 179.723 177.584 0.081 0.000 1.190 180 A CA 1.818 53.962 52.037 0.178 0.000 0.617 180 A CB -0.737 18.111 19.000 -0.253 0.000 0.827 180 A HN 0.304 nan 8.150 nan 0.000 0.443 181 Q N 0.422 120.192 119.800 -0.049 0.000 2.077 181 Q HA -0.238 4.106 4.340 0.007 0.000 0.206 181 Q C 1.355 177.382 176.000 0.046 0.000 0.989 181 Q CA 2.513 58.289 55.803 -0.044 0.000 0.853 181 Q CB -0.604 28.109 28.738 -0.042 0.000 0.907 181 Q HN 0.621 nan 8.270 nan 0.000 0.418 182 D N -0.842 119.586 120.400 0.045 0.000 2.123 182 D HA -0.133 4.511 4.640 0.007 0.000 0.196 182 D C 1.892 178.208 176.300 0.028 0.000 0.992 182 D CA 1.523 55.544 54.000 0.036 0.000 0.833 182 D CB -0.196 40.617 40.800 0.020 0.000 0.954 182 D HN 0.223 nan 8.370 nan 0.000 0.455 183 V N 0.533 120.455 119.914 0.013 0.000 2.379 183 V HA -0.220 3.904 4.120 0.007 0.000 0.245 183 V C 2.074 178.128 176.094 -0.067 0.000 1.044 183 V CA 1.562 63.777 62.300 -0.141 0.000 1.036 183 V CB -0.545 30.977 31.823 -0.502 0.000 0.664 183 V HN 0.184 nan 8.190 nan 0.000 0.453 184 H N 0.332 119.344 119.070 -0.097 0.000 2.319 184 H HA -0.159 4.401 4.556 0.006 0.000 0.299 184 H C 2.284 177.626 175.328 0.023 0.000 1.092 184 H CA 2.049 58.090 56.048 -0.011 0.000 1.302 184 H CB -0.178 29.613 29.762 0.049 0.000 1.373 184 H HN 0.334 nan 8.280 nan 0.000 0.497 185 K N 0.162 120.655 120.400 0.154 0.000 2.097 185 K HA -0.052 4.272 4.320 0.007 0.000 0.205 185 K C 2.248 178.912 176.600 0.106 0.000 1.050 185 K CA 0.925 57.275 56.287 0.105 0.000 0.938 185 K CB -0.043 32.502 32.500 0.076 0.000 0.718 185 K HN 0.272 nan 8.250 nan 0.000 0.442 186 A N 1.051 123.942 122.820 0.118 0.000 1.930 186 A HA -0.112 4.212 4.320 0.007 0.000 0.217 186 A C 1.979 179.753 177.584 0.316 0.000 1.175 186 A CA 1.028 53.187 52.037 0.203 0.000 0.627 186 A CB -0.439 18.667 19.000 0.176 0.000 0.815 186 A HN 0.367 nan 8.150 nan 0.000 0.443 187 L N -0.356 121.009 121.223 0.237 0.000 2.072 187 L HA -0.013 4.331 4.340 0.007 0.000 0.205 187 L C 2.400 179.370 176.870 0.165 0.000 1.079 187 L CA 2.088 57.081 54.840 0.255 0.000 0.752 187 L CB -0.534 41.569 42.059 0.073 0.000 0.906 187 L HN 0.420 nan 8.230 nan 0.000 0.436 188 R N -0.950 119.610 120.500 0.100 0.000 2.096 188 R HA -0.215 4.129 4.340 0.007 0.000 0.235 188 R C 2.387 178.706 176.300 0.032 0.000 1.127 188 R CA 1.809 57.940 56.100 0.053 0.000 0.968 188 R CB -0.238 30.092 30.300 0.050 0.000 0.861 188 R HN 0.584 nan 8.270 nan 0.000 0.440 189 Q N -0.693 119.141 119.800 0.056 0.000 2.050 189 Q HA -0.229 4.115 4.340 0.007 0.000 0.202 189 Q C 1.751 177.723 176.000 -0.046 0.000 0.980 189 Q CA 1.947 57.757 55.803 0.012 0.000 0.840 189 Q CB -0.304 28.463 28.738 0.049 0.000 0.898 189 Q HN 0.515 nan 8.270 nan 0.000 0.424 190 W N 0.860 122.014 121.300 -0.244 0.000 2.338 190 W HA -0.174 4.489 4.660 0.006 0.000 0.304 190 W C 1.612 177.933 176.519 -0.330 0.000 1.212 190 W CA 1.528 58.597 57.345 -0.460 0.000 1.264 190 W CB -0.108 28.778 29.460 -0.956 0.000 1.142 190 W HN 0.146 nan 8.180 nan 0.000 0.512 191 I N -0.578 120.006 120.570 0.023 0.000 2.315 191 I HA -0.363 3.811 4.170 0.007 0.000 0.248 191 I C 2.385 178.322 176.117 -0.299 0.000 1.117 191 I CA 1.259 62.470 61.300 -0.147 0.000 1.404 191 I CB -0.880 37.051 38.000 -0.115 0.000 1.071 191 I HN 0.010 nan 8.210 nan 0.000 0.419 192 C N 0.741 119.911 119.300 -0.216 0.000 2.429 192 C HA -0.134 4.330 4.460 0.007 0.000 0.277 192 C C 2.660 177.501 174.990 -0.249 0.000 1.262 192 C CA 0.904 59.804 59.018 -0.196 0.000 1.733 192 C CB -0.986 26.678 27.740 -0.126 0.000 2.010 192 C HN 0.493 nan 8.230 nan 0.000 0.483 193 E N 0.356 120.366 120.200 -0.317 0.000 2.158 193 E HA -0.075 4.279 4.350 0.007 0.000 0.191 193 E C 1.677 177.999 176.600 -0.462 0.000 0.982 193 E CA 0.685 56.880 56.400 -0.342 0.000 0.823 193 E CB -0.090 29.412 29.700 -0.331 0.000 0.766 193 E HN 0.650 nan 8.360 nan 0.000 0.468 194 N N -0.248 118.013 118.700 -0.733 0.000 2.368 194 N HA 0.120 4.864 4.740 0.007 0.000 0.178 194 N C 1.526 176.704 175.510 -0.553 0.000 1.076 194 N CA 0.543 53.089 53.050 -0.840 0.000 0.889 194 N CB 0.878 38.301 38.487 -1.773 0.000 1.040 194 N HN 0.143 nan 8.380 nan 0.000 0.463 195 I N -0.488 119.804 120.570 -0.463 0.000 3.523 195 I HA 0.126 4.300 4.170 0.007 0.000 0.244 195 I C -0.432 175.564 176.117 -0.202 0.000 1.110 195 I CA 0.163 61.295 61.300 -0.281 0.000 1.517 195 I CB 0.582 38.366 38.000 -0.360 0.000 1.505 195 I HN -0.139 nan 8.210 nan 0.000 0.460 196 D N -0.841 119.427 120.400 -0.219 0.000 2.721 196 D HA 0.330 4.974 4.640 0.007 0.000 0.221 196 D C 0.092 176.308 176.300 -0.141 0.000 1.208 196 D CA 0.030 53.942 54.000 -0.147 0.000 0.755 196 D CB 1.234 41.980 40.800 -0.091 0.000 1.732 196 D HN 0.193 nan 8.370 nan 0.000 0.490 197 A N 3.346 126.100 122.820 -0.109 0.000 1.940 197 A HA -0.161 4.163 4.320 0.007 0.000 0.219 197 A C 1.722 179.265 177.584 -0.068 0.000 1.176 197 A CA 1.488 53.472 52.037 -0.089 0.000 0.631 197 A CB -0.331 18.628 19.000 -0.069 0.000 0.814 197 A HN 0.595 nan 8.150 nan 0.000 0.446 198 K N -0.580 119.787 120.400 -0.054 0.000 2.057 198 K HA -0.023 4.301 4.320 0.007 0.000 0.206 198 K C 1.874 178.452 176.600 -0.036 0.000 1.050 198 K CA 1.242 57.510 56.287 -0.032 0.000 0.935 198 K CB -0.334 32.157 32.500 -0.016 0.000 0.715 198 K HN 0.301 nan 8.250 nan 0.000 0.439 199 V N 1.095 120.969 119.914 -0.066 0.000 2.295 199 V HA -0.194 3.930 4.120 0.007 0.000 0.246 199 V C 2.409 178.435 176.094 -0.113 0.000 1.049 199 V CA 2.254 64.497 62.300 -0.095 0.000 1.024 199 V CB -0.969 30.720 31.823 -0.223 0.000 0.648 199 V HN 0.508 nan 8.190 nan 0.000 0.447 200 G N 0.357 109.077 108.800 -0.133 0.000 2.440 200 G HA2 -0.267 3.697 3.960 0.007 0.000 0.218 200 G HA3 -0.267 3.697 3.960 0.007 0.000 0.218 200 G C 1.345 176.220 174.900 -0.042 0.000 1.154 200 G CA 0.950 45.989 45.100 -0.101 0.000 0.767 200 G HN 0.547 nan 8.290 nan 0.000 0.552 201 N N 0.560 119.242 118.700 -0.031 0.000 2.457 201 N HA -0.054 4.690 4.740 0.007 0.000 0.180 201 N C 2.249 177.767 175.510 0.013 0.000 1.050 201 N CA 1.309 54.356 53.050 -0.005 0.000 0.906 201 N CB 0.158 38.641 38.487 -0.007 0.000 0.968 201 N HN 0.507 nan 8.380 nan 0.000 0.445 202 S N -0.571 115.137 115.700 0.013 0.000 2.505 202 S HA 0.212 4.686 4.470 0.007 0.000 0.216 202 S C 0.717 175.351 174.600 0.056 0.000 1.018 202 S CA -0.489 57.733 58.200 0.037 0.000 0.911 202 S CB 0.336 63.560 63.200 0.040 0.000 0.818 202 S HN 0.157 nan 8.310 nan 0.000 0.497 203 I N 3.071 123.667 120.570 0.043 0.000 2.496 203 I HA 0.302 4.476 4.170 0.007 0.000 0.285 203 I C -0.384 175.783 176.117 0.083 0.000 1.080 203 I CA -0.725 60.619 61.300 0.073 0.000 1.404 203 I CB 0.603 38.624 38.000 0.035 0.000 1.403 203 I HN 0.051 nan 8.210 nan 0.000 0.539 204 R N 7.390 127.955 120.500 0.109 0.000 2.340 204 R HA 0.483 4.827 4.340 0.007 0.000 0.300 204 R C -0.893 175.469 176.300 0.105 0.000 1.069 204 R CA 0.052 56.214 56.100 0.102 0.000 0.984 204 R CB 0.561 30.919 30.300 0.096 0.000 1.003 204 R HN 0.540 nan 8.270 nan 0.000 0.459 205 I N 3.548 124.186 120.570 0.114 0.000 2.390 205 I HA 0.204 4.378 4.170 0.007 0.000 0.283 205 I C -0.108 176.126 176.117 0.196 0.000 1.016 205 I CA -0.612 60.751 61.300 0.104 0.000 1.151 205 I CB 1.493 39.512 38.000 0.032 0.000 1.293 205 I HN 0.387 nan 8.210 nan 0.000 0.458 206 Q N 4.198 124.090 119.800 0.153 0.000 2.299 206 Q HA 0.246 4.590 4.340 0.007 0.000 0.246 206 Q C -0.915 175.341 176.000 0.426 0.000 0.935 206 Q CA -0.583 55.327 55.803 0.178 0.000 0.887 206 Q CB 1.664 30.442 28.738 0.067 0.000 1.223 206 Q HN 0.473 nan 8.270 nan 0.000 0.439 207 Y N 0.343 120.865 120.300 0.370 0.000 2.336 207 Y HA 0.381 4.935 4.550 0.006 0.000 0.335 207 Y C 0.670 176.776 175.900 0.344 0.000 1.046 207 Y CA -0.515 57.873 58.100 0.481 0.000 1.198 207 Y CB 0.895 39.615 38.460 0.434 0.000 1.182 207 Y HN 0.722 nan 8.280 nan 0.000 0.502 208 G N 4.131 112.714 108.800 -0.361 0.000 3.605 208 G HA2 0.340 4.303 3.960 0.007 0.000 0.277 208 G HA3 0.340 4.303 3.960 0.007 0.000 0.277 208 G C 0.440 174.979 174.900 -0.601 0.000 1.093 208 G CA 0.144 45.025 45.100 -0.365 0.000 0.821 208 G HN 1.005 nan 8.290 nan 0.000 0.532 209 G N -0.010 108.052 108.800 -1.229 0.000 2.543 209 G HA2 0.375 4.339 3.960 0.007 0.000 0.267 209 G HA3 0.375 4.339 3.960 0.007 0.000 0.267 209 G C 0.180 174.880 174.900 -0.334 0.000 1.406 209 G CA -0.172 44.473 45.100 -0.759 0.000 1.048 209 G HN 0.239 nan 8.290 nan 0.000 0.548 210 S N -0.792 114.835 115.700 -0.122 0.000 2.457 210 S HA 0.296 4.770 4.470 0.007 0.000 0.294 210 S C -0.139 174.477 174.600 0.028 0.000 1.201 210 S CA -0.517 57.657 58.200 -0.042 0.000 1.112 210 S CB -0.570 62.609 63.200 -0.035 0.000 1.018 210 S HN 0.421 nan 8.310 nan 0.000 0.511 211 V N 6.151 126.042 119.914 -0.038 0.000 2.417 211 V HA 0.666 4.790 4.120 0.007 0.000 0.291 211 V C 0.552 176.575 176.094 -0.118 0.000 1.024 211 V CA -0.542 61.681 62.300 -0.129 0.000 0.861 211 V CB 1.461 33.086 31.823 -0.330 0.000 0.985 211 V HN 1.004 nan 8.190 nan 0.000 0.436 212 T N 1.249 115.732 114.554 -0.119 0.000 2.804 212 T HA 0.703 5.057 4.350 0.007 0.000 0.290 212 T C 1.046 175.696 174.700 -0.083 0.000 1.099 212 T CA 0.023 62.076 62.100 -0.077 0.000 1.011 212 T CB 1.945 70.784 68.868 -0.049 0.000 1.291 212 T HN 0.637 nan 8.240 nan 0.000 0.523 213 A N 0.395 123.181 122.820 -0.056 0.000 1.933 213 A HA 0.244 4.568 4.320 0.007 0.000 0.218 213 A C 2.524 180.084 177.584 -0.041 0.000 1.175 213 A CA 2.087 54.096 52.037 -0.047 0.000 0.628 213 A CB -1.541 17.435 19.000 -0.040 0.000 0.814 213 A HN 1.334 nan 8.150 nan 0.000 0.444 214 A N 0.920 123.718 122.820 -0.037 0.000 1.930 214 A HA -0.157 4.167 4.320 0.007 0.000 0.217 214 A C 1.739 179.307 177.584 -0.027 0.000 1.175 214 A CA 1.925 53.945 52.037 -0.028 0.000 0.627 214 A CB -0.501 18.485 19.000 -0.024 0.000 0.815 214 A HN 0.762 nan 8.150 nan 0.000 0.443 215 N N -0.682 117.996 118.700 -0.038 0.000 2.250 215 N HA -0.076 4.668 4.740 0.007 0.000 0.190 215 N C 1.446 176.934 175.510 -0.037 0.000 1.116 215 N CA 1.055 54.086 53.050 -0.032 0.000 0.881 215 N CB -1.463 37.008 38.487 -0.027 0.000 1.006 215 N HN 0.573 nan 8.380 nan 0.000 0.491 216 C N 0.511 119.760 119.300 -0.085 0.000 2.403 216 C HA 0.028 4.492 4.460 0.007 0.000 0.277 216 C C 2.233 177.298 174.990 0.125 0.000 1.248 216 C CA 0.692 59.650 59.018 -0.101 0.000 1.762 216 C CB -1.094 26.550 27.740 -0.161 0.000 2.014 216 C HN 0.325 nan 8.230 nan 0.000 0.486 217 K N 0.783 121.222 120.400 0.066 0.000 2.025 217 K HA -0.138 4.185 4.320 0.007 0.000 0.207 217 K C 2.404 179.039 176.600 0.059 0.000 1.049 217 K CA 1.806 58.131 56.287 0.063 0.000 0.933 217 K CB -0.334 32.176 32.500 0.018 0.000 0.714 217 K HN 0.678 nan 8.250 nan 0.000 0.438 218 E N 0.570 120.793 120.200 0.038 0.000 2.077 218 E HA -0.195 4.159 4.350 0.007 0.000 0.193 218 E C 1.937 178.561 176.600 0.040 0.000 0.989 218 E CA 0.705 57.118 56.400 0.022 0.000 0.800 218 E CB 0.134 29.836 29.700 0.003 0.000 0.746 218 E HN 0.035 nan 8.360 nan 0.000 0.452 219 L N 0.849 122.121 121.223 0.081 0.000 2.012 219 L HA -0.139 4.205 4.340 0.007 0.000 0.210 219 L C 2.337 179.336 176.870 0.215 0.000 1.073 219 L CA 2.100 57.016 54.840 0.127 0.000 0.748 219 L CB -1.087 41.115 42.059 0.238 0.000 0.891 219 L HN 0.165 nan 8.230 nan 0.000 0.431 220 A N -1.461 121.566 122.820 0.345 0.000 2.067 220 A HA -0.141 4.183 4.320 0.007 0.000 0.219 220 A C 2.284 179.879 177.584 0.018 0.000 1.158 220 A CA 1.498 53.667 52.037 0.220 0.000 0.661 220 A CB -0.693 18.427 19.000 0.201 0.000 0.801 220 A HN 0.569 nan 8.150 nan 0.000 0.452 221 S N -0.753 114.955 115.700 0.013 0.000 2.593 221 S HA 0.078 4.552 4.470 0.007 0.000 0.217 221 S C 0.467 175.055 174.600 -0.019 0.000 0.966 221 S CA -0.303 57.882 58.200 -0.024 0.000 0.914 221 S CB -0.125 63.063 63.200 -0.021 0.000 0.776 221 S HN 0.454 nan 8.310 nan 0.000 0.523 222 Q N 1.983 121.773 119.800 -0.018 0.000 2.304 222 Q HA 0.291 4.634 4.340 0.007 0.000 0.260 222 Q C -1.796 174.192 176.000 -0.021 0.000 0.965 222 Q CA -2.143 53.640 55.803 -0.034 0.000 0.898 222 Q CB 0.752 29.444 28.738 -0.078 0.000 1.196 222 Q HN 0.141 nan 8.270 nan 0.000 0.402 223 P HA -0.188 nan 4.420 nan 0.000 0.216 223 P C -0.279 177.038 177.300 0.029 0.000 1.154 223 P CA 1.568 64.673 63.100 0.008 0.000 0.865 223 P CB 0.327 32.033 31.700 0.010 0.000 0.789 224 D N -1.957 118.464 120.400 0.035 0.000 2.424 224 D HA 0.170 4.814 4.640 0.007 0.000 0.220 224 D C 0.160 176.543 176.300 0.139 0.000 1.150 224 D CA 0.011 54.068 54.000 0.095 0.000 0.831 224 D CB -0.054 40.827 40.800 0.134 0.000 0.981 224 D HN 0.172 nan 8.370 nan 0.000 0.500 225 I N 1.238 121.820 120.570 0.021 0.000 2.330 225 I HA 0.160 4.333 4.170 0.007 0.000 0.289 225 I C 0.146 176.316 176.117 0.088 0.000 1.001 225 I CA -0.342 60.953 61.300 -0.008 0.000 1.193 225 I CB 1.607 39.495 38.000 -0.188 0.000 1.345 225 I HN -0.099 nan 8.210 nan 0.000 0.461 226 D N 5.657 126.119 120.400 0.104 0.000 2.424 226 D HA 0.318 4.962 4.640 0.007 0.000 0.220 226 D C 0.690 176.840 176.300 -0.251 0.000 1.150 226 D CA 0.268 54.324 54.000 0.093 0.000 0.831 226 D CB 1.311 42.165 40.800 0.090 0.000 0.981 226 D HN 0.830 nan 8.370 nan 0.000 0.500 227 G N 0.202 108.645 108.800 -0.596 0.000 2.339 227 G HA2 0.232 4.196 3.960 0.007 0.000 0.275 227 G HA3 0.232 4.196 3.960 0.007 0.000 0.275 227 G C -1.814 172.435 174.900 -1.086 0.000 1.323 227 G CA -1.023 43.249 45.100 -1.381 0.000 0.927 227 G HN 0.032 nan 8.290 nan 0.000 0.486 228 F N -1.171 118.676 119.950 -0.172 0.000 2.626 228 F HA 0.752 5.283 4.527 0.006 0.000 0.311 228 F C -0.461 175.342 175.800 0.006 0.000 1.088 228 F CA -0.897 57.113 58.000 0.017 0.000 0.949 228 F CB 2.204 41.254 39.000 0.083 0.000 1.322 228 F HN 0.476 nan 8.300 nan 0.000 0.461 229 L N 3.005 124.366 121.223 0.231 0.000 2.356 229 L HA 0.631 4.975 4.340 0.007 0.000 0.264 229 L C -1.099 175.852 176.870 0.136 0.000 1.029 229 L CA -0.513 54.408 54.840 0.135 0.000 0.897 229 L CB 0.653 42.761 42.059 0.082 0.000 1.256 229 L HN 0.386 nan 8.230 nan 0.000 0.444 230 V N 4.839 124.865 119.914 0.187 0.000 2.614 230 V HA 0.510 4.634 4.120 0.007 0.000 0.291 230 V C 1.166 177.301 176.094 0.070 0.000 1.049 230 V CA 0.432 62.819 62.300 0.144 0.000 1.038 230 V CB 0.673 32.661 31.823 0.275 0.000 0.980 230 V HN 0.828 nan 8.190 nan 0.000 0.481 231 G N 3.077 111.898 108.800 0.034 0.000 3.348 231 G HA2 0.330 4.294 3.960 0.007 0.000 0.180 231 G HA3 0.330 4.294 3.960 0.007 0.000 0.180 231 G C 1.389 176.287 174.900 -0.003 0.000 1.915 231 G CA 0.337 45.448 45.100 0.019 0.000 0.937 231 G HN 0.921 nan 8.290 nan 0.000 0.564 232 G N 0.784 109.575 108.800 -0.016 0.000 2.547 232 G HA2 -0.071 3.893 3.960 0.007 0.000 0.221 232 G HA3 -0.071 3.893 3.960 0.007 0.000 0.221 232 G C 1.984 176.858 174.900 -0.044 0.000 1.140 232 G CA 2.023 47.103 45.100 -0.034 0.000 0.760 232 G HN 0.911 nan 8.290 nan 0.000 0.583 233 A N 1.114 123.924 122.820 -0.017 0.000 2.024 233 A HA -0.012 4.311 4.320 0.007 0.000 0.220 233 A C 2.674 180.261 177.584 0.006 0.000 1.164 233 A CA 2.358 54.400 52.037 0.007 0.000 0.643 233 A CB -0.654 18.373 19.000 0.045 0.000 0.806 233 A HN 0.883 nan 8.150 nan 0.000 0.451 234 S N -0.175 115.472 115.700 -0.088 0.000 2.469 234 S HA -0.035 4.439 4.470 0.007 0.000 0.238 234 S C 1.518 175.910 174.600 -0.346 0.000 0.998 234 S CA 1.301 59.253 58.200 -0.412 0.000 0.957 234 S CB -0.577 62.377 63.200 -0.410 0.000 0.764 234 S HN 0.503 nan 8.310 nan 0.000 0.514 235 L N -0.132 120.945 121.223 -0.244 0.000 2.509 235 L HA 0.263 4.607 4.340 0.007 0.000 0.222 235 L C 0.902 177.755 176.870 -0.028 0.000 1.123 235 L CA 0.367 55.032 54.840 -0.291 0.000 0.856 235 L CB -0.187 41.708 42.059 -0.275 0.000 0.985 235 L HN 0.200 nan 8.230 nan 0.000 0.456 236 K N -0.296 120.099 120.400 -0.008 0.000 2.258 236 K HA 0.323 4.647 4.320 0.007 0.000 0.236 236 K C -1.849 174.560 176.600 -0.318 0.000 1.008 236 K CA -1.897 54.346 56.287 -0.074 0.000 0.869 236 K CB 1.028 33.467 32.500 -0.102 0.000 1.171 236 K HN -0.400 nan 8.250 nan 0.000 0.447 237 P HA -0.195 nan 4.420 nan 0.000 0.220 237 P C 0.894 178.010 177.300 -0.306 0.000 1.148 237 P CA 1.115 63.636 63.100 -0.966 0.000 0.803 237 P CB 0.194 31.348 31.700 -0.910 0.000 0.782 238 E N -0.973 119.116 120.200 -0.186 0.000 2.267 238 E HA -0.238 4.116 4.350 0.007 0.000 0.197 238 E C 1.599 178.222 176.600 0.038 0.000 0.998 238 E CA 0.640 57.000 56.400 -0.066 0.000 0.830 238 E CB -0.630 29.039 29.700 -0.052 0.000 0.751 238 E HN 0.124 nan 8.360 nan 0.000 0.491 239 F N 0.768 120.671 119.950 -0.077 0.000 2.202 239 F HA -0.179 4.352 4.527 0.006 0.000 0.301 239 F C 1.893 177.711 175.800 0.029 0.000 1.082 239 F CA 1.099 59.102 58.000 0.004 0.000 1.313 239 F CB -0.325 38.715 39.000 0.066 0.000 1.024 239 F HN -0.084 nan 8.300 nan 0.000 0.495 240 V N 0.298 120.203 119.914 -0.016 0.000 2.343 240 V HA -0.286 3.838 4.120 0.007 0.000 0.247 240 V C 2.169 178.209 176.094 -0.090 0.000 1.051 240 V CA 2.183 64.430 62.300 -0.088 0.000 1.036 240 V CB -0.670 31.141 31.823 -0.019 0.000 0.654 240 V HN 0.258 nan 8.190 nan 0.000 0.451 241 D N 0.014 120.379 120.400 -0.059 0.000 2.144 241 D HA -0.121 4.523 4.640 0.007 0.000 0.199 241 D C 2.064 178.350 176.300 -0.023 0.000 0.984 241 D CA 1.381 55.358 54.000 -0.038 0.000 0.834 241 D CB -0.057 40.721 40.800 -0.036 0.000 0.955 241 D HN 0.416 nan 8.370 nan 0.000 0.465 242 I N 0.783 121.327 120.570 -0.044 0.000 2.353 242 I HA -0.182 3.992 4.170 0.007 0.000 0.248 242 I C 2.416 178.585 176.117 0.087 0.000 1.119 242 I CA 0.525 61.824 61.300 -0.000 0.000 1.417 242 I CB -0.074 37.906 38.000 -0.034 0.000 1.078 242 I HN -0.076 nan 8.210 nan 0.000 0.421 243 I N 1.123 121.623 120.570 -0.116 0.000 2.335 243 I HA -0.267 3.907 4.170 0.007 0.000 0.251 243 I C 0.988 177.172 176.117 0.111 0.000 1.129 243 I CA 1.238 62.498 61.300 -0.067 0.000 1.402 243 I CB -0.343 37.510 38.000 -0.245 0.000 1.069 243 I HN 0.327 nan 8.210 nan 0.000 0.424 244 N N 0.896 119.631 118.700 0.058 0.000 2.320 244 N HA 0.214 4.958 4.740 0.007 0.000 0.237 244 N C 1.363 176.898 175.510 0.041 0.000 1.129 244 N CA 0.314 53.390 53.050 0.043 0.000 0.854 244 N CB 0.660 39.150 38.487 0.005 0.000 1.083 244 N HN 0.188 nan 8.380 nan 0.000 0.504 245 A N 0.751 123.651 122.820 0.133 0.000 2.024 245 A HA -0.119 4.205 4.320 0.007 0.000 0.220 245 A C 2.211 179.763 177.584 -0.053 0.000 1.164 245 A CA 1.069 53.178 52.037 0.121 0.000 0.643 245 A CB -0.022 19.226 19.000 0.412 0.000 0.806 245 A HN 0.087 nan 8.150 nan 0.000 0.451 246 R N 0.114 120.470 120.500 -0.239 0.000 2.153 246 R HA 0.036 4.380 4.340 0.007 0.000 0.218 246 R C 0.944 177.148 176.300 -0.159 0.000 1.072 246 R CA 0.384 56.289 56.100 -0.324 0.000 0.990 246 R CB -0.441 29.534 30.300 -0.542 0.000 0.889 246 R HN 0.745 nan 8.270 nan 0.000 0.452 247 Q N 0.000 119.741 119.800 -0.099 0.000 2.315 247 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 247 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 247 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 247 Q HN 0.000 nan 8.270 nan 0.000 0.481