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 3fxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSSVKDFPKI KAIRSFIIGG VGSGGDYHNV KGGHWLIDSD ISTPASKWEQ DATA SEQUENCE YKKSRTSWGI NVLGSFLVEI EATDGTVGFA TGFGGPPACW LVHQHFERFL DATA SEQUENCE IGADPRNTNL LFEQXYRASX FYGRKGLPIA VISVIDLALW DLLGKVRNEP DATA SEQUENCE VYRLIGGATK ERLDFYCTGP EPTAAKAXGF WGGKVPLPFC PDDGHEGLRK DATA SEQUENCE NVEFLRKHRE AVGPDFPIXV DCYXSLNVSY TIELVKACLD LNINWWEECL DATA SEQUENCE SPDDTDGFAL IKRAHPTVKF TTGEHEYSRY GFRKLVEGRN LDIIQPDVXW DATA SEQUENCE LGGLTELLKV AALAAAYDVP VVPHASGPYS YHFQISQPNT PFQEYLANSP DATA SEQUENCE DGKSVLPVFG DLFIDEPIPT KGYLTTADLD KPGFGLTINP AARAKLIPSD DATA SEQUENCE YLFKVPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 S N -1.425 114.283 115.700 0.013 0.000 2.603 2 S HA 0.013 4.481 4.470 -0.002 0.000 0.220 2 S C 0.948 175.555 174.600 0.012 0.000 0.967 2 S CA 0.591 58.798 58.200 0.012 0.000 0.920 2 S CB -0.475 62.731 63.200 0.009 0.000 0.773 2 S HN 0.785 nan 8.310 nan 0.000 0.529 3 S N 0.472 116.180 115.700 0.013 0.000 2.523 3 S HA 0.409 4.878 4.470 -0.002 0.000 0.217 3 S C 0.466 175.075 174.600 0.015 0.000 0.996 3 S CA 0.075 58.282 58.200 0.012 0.000 0.921 3 S CB -0.213 62.992 63.200 0.009 0.000 0.829 3 S HN 0.668 nan 8.310 nan 0.000 0.495 4 V N -1.661 118.265 119.914 0.021 0.000 3.141 4 V HA 0.586 4.704 4.120 -0.002 0.000 0.312 4 V C -0.372 175.747 176.094 0.042 0.000 1.157 4 V CA -1.638 60.679 62.300 0.028 0.000 1.041 4 V CB 1.382 33.220 31.823 0.025 0.000 1.071 4 V HN 0.169 nan 8.190 nan 0.000 0.441 5 K N 0.995 121.432 120.400 0.061 0.000 2.524 5 K HA 0.001 4.319 4.320 -0.002 0.000 0.279 5 K C -0.446 176.219 176.600 0.107 0.000 0.993 5 K CA 0.263 56.602 56.287 0.087 0.000 1.030 5 K CB 0.210 32.795 32.500 0.141 0.000 0.891 5 K HN 0.941 nan 8.250 nan 0.000 0.488 6 D N 4.782 125.227 120.400 0.074 0.000 2.441 6 D HA 0.086 4.725 4.640 -0.002 0.000 0.221 6 D C -1.125 175.224 176.300 0.082 0.000 1.156 6 D CA -0.327 53.715 54.000 0.071 0.000 0.896 6 D CB -0.250 40.567 40.800 0.029 0.000 1.028 6 D HN 0.266 nan 8.370 nan 0.000 0.509 7 F N 4.789 124.731 119.950 -0.013 0.000 2.427 7 F HA 0.308 4.833 4.527 -0.003 0.000 0.352 7 F C -1.452 174.339 175.800 -0.015 0.000 1.100 7 F CA -1.704 56.285 58.000 -0.018 0.000 1.191 7 F CB 0.778 39.761 39.000 -0.027 0.000 1.128 7 F HN 0.275 nan 8.300 nan 0.000 0.533 8 P HA 0.054 nan 4.420 nan 0.000 0.271 8 P C -0.956 176.397 177.300 0.089 0.000 1.216 8 P CA -0.283 62.793 63.100 -0.040 0.000 0.776 8 P CB 0.824 32.440 31.700 -0.139 0.000 0.881 9 K N 2.137 122.579 120.400 0.069 0.000 2.098 9 K HA 0.421 4.740 4.320 -0.002 0.000 0.244 9 K C 0.600 177.236 176.600 0.061 0.000 1.014 9 K CA -1.033 55.301 56.287 0.078 0.000 0.917 9 K CB 0.714 33.247 32.500 0.056 0.000 1.072 9 K HN 0.469 nan 8.250 nan 0.000 0.477 10 I N 2.050 122.657 120.570 0.061 0.000 2.471 10 I HA -0.027 4.142 4.170 -0.002 0.000 0.286 10 I C 1.695 177.840 176.117 0.047 0.000 1.079 10 I CA 0.343 61.676 61.300 0.056 0.000 1.398 10 I CB 0.634 38.669 38.000 0.059 0.000 1.403 10 I HN 0.578 nan 8.210 nan 0.000 0.530 11 K N 5.534 125.962 120.400 0.046 0.000 2.214 11 K HA 0.360 4.679 4.320 -0.002 0.000 0.201 11 K C 0.329 176.955 176.600 0.042 0.000 1.049 11 K CA 0.453 56.763 56.287 0.039 0.000 0.978 11 K CB 0.529 33.050 32.500 0.036 0.000 0.842 11 K HN 0.750 nan 8.250 nan 0.000 0.474 12 A N 0.748 123.603 122.820 0.058 0.000 2.610 12 A HA 0.591 4.909 4.320 -0.002 0.000 0.291 12 A C -1.841 175.799 177.584 0.092 0.000 1.086 12 A CA -0.763 51.313 52.037 0.066 0.000 0.677 12 A CB 1.173 20.210 19.000 0.063 0.000 1.278 12 A HN 0.255 nan 8.150 nan 0.000 0.414 13 I N 0.202 120.836 120.570 0.107 0.000 2.569 13 I HA 0.690 4.858 4.170 -0.002 0.000 0.290 13 I C -0.824 175.412 176.117 0.199 0.000 1.088 13 I CA -0.591 60.789 61.300 0.133 0.000 1.047 13 I CB 1.573 39.629 38.000 0.093 0.000 1.237 13 I HN 0.792 nan 8.210 nan 0.000 0.421 14 R N 4.418 125.031 120.500 0.190 0.000 2.750 14 R HA 0.674 5.012 4.340 -0.002 0.000 0.281 14 R C -1.196 175.151 176.300 0.079 0.000 0.972 14 R CA -0.806 55.372 56.100 0.131 0.000 0.912 14 R CB 2.308 32.652 30.300 0.074 0.000 1.187 14 R HN 0.710 nan 8.270 nan 0.000 0.464 15 S N 1.251 116.925 115.700 -0.043 0.000 2.548 15 S HA 0.755 5.224 4.470 -0.002 0.000 0.286 15 S C -0.982 173.414 174.600 -0.339 0.000 1.098 15 S CA -0.779 57.446 58.200 0.040 0.000 0.930 15 S CB 1.250 64.615 63.200 0.275 0.000 1.070 15 S HN 0.386 nan 8.310 nan 0.000 0.480 16 F N 0.407 120.515 119.950 0.263 0.000 2.588 16 F HA 0.595 5.121 4.527 -0.002 0.000 0.310 16 F C -0.281 175.654 175.800 0.224 0.000 1.082 16 F CA -1.047 57.074 58.000 0.202 0.000 0.929 16 F CB 1.606 40.677 39.000 0.119 0.000 1.254 16 F HN 0.502 nan 8.300 nan 0.000 0.455 17 I N 3.321 124.120 120.570 0.382 0.000 2.385 17 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 17 I C -0.419 175.834 176.117 0.226 0.000 0.988 17 I CA -0.557 60.920 61.300 0.295 0.000 1.265 17 I CB 1.318 39.472 38.000 0.257 0.000 1.388 17 I HN 0.391 nan 8.210 nan 0.000 0.480 18 I N 5.582 126.256 120.570 0.173 0.000 2.322 18 I HA 0.211 4.380 4.170 -0.002 0.000 0.292 18 I C 1.087 177.248 176.117 0.074 0.000 1.060 18 I CA -0.141 61.212 61.300 0.090 0.000 1.309 18 I CB 0.551 38.580 38.000 0.048 0.000 1.415 18 I HN 0.637 nan 8.210 nan 0.000 0.492 19 G N 4.037 112.868 108.800 0.052 0.000 2.636 19 G HA2 0.459 4.418 3.960 -0.002 0.000 0.246 19 G HA3 0.459 4.418 3.960 -0.002 0.000 0.246 19 G C 0.493 175.408 174.900 0.024 0.000 1.216 19 G CA 0.425 45.546 45.100 0.036 0.000 0.854 19 G HN 1.028 nan 8.290 nan 0.000 0.572 20 G N -1.509 107.304 108.800 0.021 0.000 2.601 20 G HA2 0.212 4.170 3.960 -0.002 0.000 0.252 20 G HA3 0.212 4.170 3.960 -0.002 0.000 0.252 20 G C 0.174 175.090 174.900 0.026 0.000 1.294 20 G CA 0.873 45.984 45.100 0.019 0.000 0.912 20 G HN 2.221 nan 8.290 nan 0.000 0.574 21 V N -3.941 115.988 119.914 0.025 0.000 3.158 21 V HA 0.952 5.071 4.120 -0.002 0.000 0.311 21 V C 1.619 177.731 176.094 0.030 0.000 1.181 21 V CA 0.554 62.871 62.300 0.028 0.000 1.054 21 V CB 0.978 32.814 31.823 0.023 0.000 1.085 21 V HN 3.097 nan 8.190 nan 0.000 0.446 22 G N 0.857 109.675 108.800 0.030 0.000 2.168 22 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.257 22 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.257 22 G C 0.219 175.149 174.900 0.050 0.000 0.997 22 G CA 0.878 46.001 45.100 0.039 0.000 0.708 22 G HN 2.371 nan 8.290 nan 0.000 0.520 23 S N -1.433 114.295 115.700 0.046 0.000 2.614 23 S HA 0.955 5.423 4.470 -0.002 0.000 0.275 23 S C 0.169 174.795 174.600 0.044 0.000 1.161 23 S CA 0.403 58.627 58.200 0.039 0.000 0.969 23 S CB 2.384 65.576 63.200 -0.013 0.000 1.059 23 S HN 2.451 nan 8.310 nan 0.000 0.482 24 G N 1.310 110.160 108.800 0.084 0.000 2.462 24 G HA2 0.327 4.285 3.960 -0.002 0.000 0.685 24 G HA3 0.327 4.285 3.960 -0.002 0.000 0.685 24 G C 0.553 175.579 174.900 0.210 0.000 1.295 24 G CA -0.144 44.986 45.100 0.049 0.000 0.941 24 G HN 1.659 nan 8.290 nan 0.000 0.554 25 G N -0.871 107.985 108.800 0.094 0.000 2.509 25 G HA2 0.143 4.102 3.960 -0.002 0.000 0.218 25 G HA3 0.143 4.102 3.960 -0.002 0.000 0.218 25 G C 0.617 175.498 174.900 -0.030 0.000 1.124 25 G CA 1.340 46.527 45.100 0.144 0.000 0.776 25 G HN 0.803 nan 8.290 nan 0.000 0.547 26 D N 0.008 120.476 120.400 0.112 0.000 2.416 26 D HA 0.132 4.771 4.640 -0.002 0.000 0.240 26 D C 0.932 177.228 176.300 -0.007 0.000 1.250 26 D CA -0.706 53.376 54.000 0.136 0.000 0.967 26 D CB 0.071 41.037 40.800 0.276 0.000 1.059 26 D HN 0.308 nan 8.370 nan 0.000 0.512 27 Y N 1.651 121.954 120.300 0.006 0.000 2.193 27 Y HA -0.206 4.343 4.550 -0.002 0.000 0.285 27 Y C 1.755 177.357 175.900 -0.497 0.000 1.166 27 Y CA 1.373 59.288 58.100 -0.308 0.000 1.181 27 Y CB -0.535 37.618 38.460 -0.511 0.000 0.976 27 Y HN 0.603 nan 8.280 nan 0.000 0.520 28 H N -2.043 117.095 119.070 0.114 0.000 2.539 28 H HA 0.105 4.660 4.556 -0.003 0.000 0.269 28 H C 0.374 175.654 175.328 -0.080 0.000 0.980 28 H CA 0.054 56.068 56.048 -0.058 0.000 1.152 28 H CB -0.082 29.652 29.762 -0.047 0.000 1.407 28 H HN 0.086 nan 8.280 nan 0.000 0.564 29 N N 1.898 120.625 118.700 0.046 0.000 3.188 29 N HA 0.104 4.843 4.740 -0.002 0.000 0.279 29 N C -0.623 174.879 175.510 -0.014 0.000 1.213 29 N CA -0.366 52.703 53.050 0.032 0.000 1.138 29 N CB -0.006 38.527 38.487 0.078 0.000 1.417 29 N HN 0.176 nan 8.380 nan 0.000 0.526 30 V N -1.110 118.766 119.914 -0.064 0.000 3.158 30 V HA 0.583 4.702 4.120 -0.002 0.000 0.315 30 V C 0.335 176.423 176.094 -0.010 0.000 1.148 30 V CA -1.349 60.914 62.300 -0.063 0.000 1.042 30 V CB 1.166 32.862 31.823 -0.212 0.000 1.101 30 V HN 0.265 nan 8.190 nan 0.000 0.448 31 K N 0.955 121.379 120.400 0.040 0.000 2.355 31 K HA 0.382 4.701 4.320 -0.002 0.000 0.270 31 K C 0.561 177.199 176.600 0.064 0.000 1.003 31 K CA 0.388 56.707 56.287 0.053 0.000 0.957 31 K CB 0.492 33.032 32.500 0.067 0.000 0.939 31 K HN 1.255 nan 8.250 nan 0.000 0.482 32 G N 0.811 109.639 108.800 0.045 0.000 2.484 32 G HA2 0.320 4.279 3.960 -0.002 0.000 0.235 32 G HA3 0.320 4.279 3.960 -0.002 0.000 0.235 32 G C 0.822 175.762 174.900 0.068 0.000 1.282 32 G CA 0.154 45.282 45.100 0.047 0.000 0.857 32 G HN 0.974 nan 8.290 nan 0.000 0.571 33 G N 0.009 108.854 108.800 0.075 0.000 2.254 33 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.225 33 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.225 33 G C 0.580 175.549 174.900 0.115 0.000 1.003 33 G CA 0.477 45.626 45.100 0.082 0.000 0.622 33 G HN 1.051 nan 8.290 nan 0.000 0.507 34 H N 1.823 120.905 119.070 0.019 0.000 2.964 34 H HA 0.126 4.681 4.556 -0.002 0.000 0.328 34 H C 1.994 177.309 175.328 -0.021 0.000 1.030 34 H CA 0.524 56.567 56.048 -0.008 0.000 1.445 34 H CB 0.025 29.726 29.762 -0.102 0.000 1.449 34 H HN 0.527 nan 8.280 nan 0.000 0.581 35 W N 5.454 126.871 121.300 0.195 0.000 2.364 35 W HA -0.146 4.513 4.660 -0.002 0.000 0.281 35 W C 0.816 177.450 176.519 0.192 0.000 1.219 35 W CA 0.156 57.594 57.345 0.156 0.000 1.220 35 W CB -0.945 28.567 29.460 0.087 0.000 1.127 35 W HN 0.499 nan 8.180 nan 0.000 0.556 36 L N 1.458 122.268 121.223 -0.689 0.000 2.265 36 L HA -0.182 4.156 4.340 -0.002 0.000 0.215 36 L C 2.426 179.105 176.870 -0.318 0.000 1.117 36 L CA 1.827 56.152 54.840 -0.859 0.000 0.782 36 L CB -0.341 41.119 42.059 -0.998 0.000 0.914 36 L HN 0.134 nan 8.230 nan 0.000 0.441 37 I N -6.679 113.794 120.570 -0.162 0.000 4.592 37 I HA 0.196 4.364 4.170 -0.002 0.000 0.329 37 I C 0.523 176.630 176.117 -0.016 0.000 1.309 37 I CA 0.073 61.313 61.300 -0.101 0.000 1.243 37 I CB 0.320 38.252 38.000 -0.113 0.000 1.241 37 I HN -0.143 nan 8.210 nan 0.000 0.434 38 D N 1.976 122.402 120.400 0.044 0.000 2.431 38 D HA 0.192 4.831 4.640 -0.002 0.000 0.213 38 D C 0.875 177.238 176.300 0.105 0.000 1.130 38 D CA 0.390 54.434 54.000 0.073 0.000 0.834 38 D CB 0.858 41.704 40.800 0.076 0.000 0.985 38 D HN 0.458 nan 8.370 nan 0.000 0.504 39 S N -0.386 115.397 115.700 0.138 0.000 2.730 39 S HA 0.327 4.795 4.470 -0.002 0.000 0.284 39 S C -0.012 174.634 174.600 0.077 0.000 1.153 39 S CA -0.848 57.438 58.200 0.144 0.000 0.995 39 S CB 1.693 65.040 63.200 0.245 0.000 1.058 39 S HN -0.205 nan 8.310 nan 0.000 0.552 40 D N 1.071 121.473 120.400 0.005 0.000 2.342 40 D HA 0.388 5.026 4.640 -0.002 0.000 0.260 40 D C -0.547 175.647 176.300 -0.177 0.000 1.278 40 D CA 0.464 54.391 54.000 -0.122 0.000 0.910 40 D CB -0.054 40.567 40.800 -0.298 0.000 1.079 40 D HN 0.448 nan 8.370 nan 0.000 0.496 41 I N 1.043 121.566 120.570 -0.079 0.000 2.534 41 I HA 0.064 4.233 4.170 -0.002 0.000 0.288 41 I C 0.250 176.369 176.117 0.004 0.000 1.077 41 I CA -0.783 60.495 61.300 -0.037 0.000 1.051 41 I CB 2.150 40.177 38.000 0.045 0.000 1.234 41 I HN 0.080 nan 8.210 nan 0.000 0.425 42 S N 4.276 119.973 115.700 -0.005 0.000 2.510 42 S HA 0.489 4.958 4.470 -0.002 0.000 0.279 42 S C -0.055 174.631 174.600 0.144 0.000 1.284 42 S CA -0.096 58.129 58.200 0.042 0.000 1.059 42 S CB 0.199 63.419 63.200 0.033 0.000 0.901 42 S HN 0.775 nan 8.310 nan 0.000 0.491 43 T N 2.656 117.276 114.554 0.110 0.000 2.838 43 T HA 0.577 4.925 4.350 -0.002 0.000 0.292 43 T C -2.556 172.071 174.700 -0.121 0.000 1.113 43 T CA -1.616 60.575 62.100 0.152 0.000 1.008 43 T CB 1.120 70.132 68.868 0.241 0.000 1.259 43 T HN 0.232 nan 8.240 nan 0.000 0.520 44 P HA 0.155 nan 4.420 nan 0.000 0.222 44 P C 1.000 178.047 177.300 -0.423 0.000 1.147 44 P CA 0.897 63.793 63.100 -0.339 0.000 0.790 44 P CB -0.110 31.371 31.700 -0.365 0.000 0.780 45 A N -1.397 121.108 122.820 -0.525 0.000 2.308 45 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 45 A C 1.924 179.400 177.584 -0.181 0.000 1.216 45 A CA 0.304 52.133 52.037 -0.348 0.000 0.864 45 A CB -0.794 17.819 19.000 -0.644 0.000 0.902 45 A HN -0.002 nan 8.150 nan 0.000 0.499 46 S N 0.572 116.148 115.700 -0.206 0.000 2.537 46 S HA -0.109 4.359 4.470 -0.002 0.000 0.240 46 S C 1.612 176.088 174.600 -0.206 0.000 0.981 46 S CA 1.150 59.299 58.200 -0.085 0.000 0.948 46 S CB -0.189 62.983 63.200 -0.047 0.000 0.759 46 S HN 0.672 nan 8.310 nan 0.000 0.531 47 K N 0.161 120.237 120.400 -0.539 0.000 2.280 47 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 47 K C -0.045 176.158 176.600 -0.662 0.000 1.047 47 K CA 0.569 56.397 56.287 -0.765 0.000 0.942 47 K CB 0.083 31.789 32.500 -1.323 0.000 0.739 47 K HN 0.385 nan 8.250 nan 0.000 0.457 48 W N 1.658 123.004 121.300 0.077 0.000 2.475 48 W HA 0.215 4.874 4.660 -0.002 0.000 0.317 48 W C 0.817 177.385 176.519 0.082 0.000 1.046 48 W CA -1.100 56.306 57.345 0.103 0.000 1.215 48 W CB 0.980 30.566 29.460 0.210 0.000 1.335 48 W HN -0.042 nan 8.180 nan 0.000 0.471 49 E N 1.479 121.802 120.200 0.206 0.000 2.086 49 E HA -0.278 4.071 4.350 -0.002 0.000 0.205 49 E C 2.118 178.751 176.600 0.055 0.000 1.027 49 E CA 1.975 58.440 56.400 0.109 0.000 0.830 49 E CB -0.089 29.652 29.700 0.070 0.000 0.751 49 E HN 0.505 nan 8.360 nan 0.000 0.456 50 Q N -0.215 119.547 119.800 -0.064 0.000 2.500 50 Q HA -0.163 4.176 4.340 -0.002 0.000 0.213 50 Q C 0.625 176.423 176.000 -0.337 0.000 0.974 50 Q CA 1.166 56.804 55.803 -0.274 0.000 0.918 50 Q CB -0.255 28.188 28.738 -0.492 0.000 0.980 50 Q HN 0.430 nan 8.270 nan 0.000 0.505 51 Y N 0.801 121.257 120.300 0.261 0.000 2.612 51 Y HA 0.258 4.806 4.550 -0.002 0.000 0.250 51 Y C 1.543 177.652 175.900 0.348 0.000 1.175 51 Y CA -0.385 57.927 58.100 0.354 0.000 1.205 51 Y CB 0.690 39.418 38.460 0.447 0.000 1.201 51 Y HN 0.219 nan 8.280 nan 0.000 0.532 52 K N -0.057 120.536 120.400 0.320 0.000 2.352 52 K HA 0.080 4.398 4.320 -0.002 0.000 0.194 52 K C 1.653 178.378 176.600 0.209 0.000 1.038 52 K CA 0.496 56.933 56.287 0.249 0.000 1.023 52 K CB 0.264 32.865 32.500 0.168 0.000 0.840 52 K HN 0.081 nan 8.250 nan 0.000 0.519 53 K N 1.308 121.816 120.400 0.179 0.000 2.262 53 K HA 0.046 4.364 4.320 -0.002 0.000 0.200 53 K C -0.050 176.626 176.600 0.126 0.000 1.049 53 K CA 0.378 56.747 56.287 0.135 0.000 0.979 53 K CB 0.446 33.009 32.500 0.104 0.000 0.773 53 K HN 0.116 nan 8.250 nan 0.000 0.474 54 S N -0.304 115.485 115.700 0.148 0.000 2.538 54 S HA 0.329 4.798 4.470 -0.002 0.000 0.288 54 S C 0.233 174.863 174.600 0.050 0.000 1.108 54 S CA -0.899 57.351 58.200 0.083 0.000 0.971 54 S CB 1.543 64.774 63.200 0.051 0.000 1.041 54 S HN 0.202 nan 8.310 nan 0.000 0.483 55 R N 1.463 121.906 120.500 -0.094 0.000 2.193 55 R HA -0.000 4.338 4.340 -0.002 0.000 0.213 55 R C 1.872 177.641 176.300 -0.885 0.000 1.055 55 R CA 1.524 57.362 56.100 -0.438 0.000 0.995 55 R CB -0.451 29.664 30.300 -0.308 0.000 0.893 55 R HN 0.880 nan 8.270 nan 0.000 0.459 56 T N -1.251 113.050 114.554 -0.420 0.000 2.985 56 T HA -0.093 4.255 4.350 -0.002 0.000 0.266 56 T C 2.103 176.669 174.700 -0.224 0.000 1.076 56 T CA 1.118 63.020 62.100 -0.331 0.000 1.135 56 T CB -0.109 68.667 68.868 -0.152 0.000 0.890 56 T HN 0.212 nan 8.240 nan 0.000 0.480 57 S N 2.066 117.710 115.700 -0.094 0.000 2.374 57 S HA -0.154 4.314 4.470 -0.002 0.000 0.227 57 S C 1.995 176.769 174.600 0.290 0.000 1.037 57 S CA 1.231 59.529 58.200 0.165 0.000 1.024 57 S CB -1.274 62.117 63.200 0.317 0.000 0.861 57 S HN 0.913 nan 8.310 nan 0.000 0.456 58 W N 0.922 122.321 121.300 0.166 0.000 3.290 58 W HA 0.541 5.200 4.660 -0.002 0.000 0.287 58 W C 1.010 177.486 176.519 -0.072 0.000 1.288 58 W CA -0.110 57.160 57.345 -0.125 0.000 1.725 58 W CB -0.905 28.421 29.460 -0.223 0.000 1.103 58 W HN 0.616 nan 8.180 nan 0.000 0.670 59 G N 2.080 110.754 108.800 -0.210 0.000 2.135 59 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.183 59 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.183 59 G C 0.522 175.258 174.900 -0.272 0.000 1.004 59 G CA 0.048 45.054 45.100 -0.156 0.000 0.677 59 G HN 0.367 nan 8.290 nan 0.000 0.512 60 I N 0.907 121.019 120.570 -0.763 0.000 2.530 60 I HA -0.140 4.029 4.170 -0.002 0.000 0.257 60 I C 1.904 177.935 176.117 -0.143 0.000 1.179 60 I CA 1.877 62.845 61.300 -0.553 0.000 1.440 60 I CB 0.062 37.549 38.000 -0.854 0.000 1.087 60 I HN 0.441 nan 8.210 nan 0.000 0.440 61 N N -0.118 118.507 118.700 -0.125 0.000 2.214 61 N HA -0.050 4.689 4.740 -0.002 0.000 0.214 61 N C 1.259 176.787 175.510 0.030 0.000 1.132 61 N CA 0.167 53.221 53.050 0.006 0.000 0.856 61 N CB -0.164 38.309 38.487 -0.025 0.000 1.020 61 N HN 0.232 nan 8.380 nan 0.000 0.509 62 V N 0.807 120.732 119.914 0.019 0.000 2.490 62 V HA -0.091 4.028 4.120 -0.002 0.000 0.250 62 V C 1.973 178.090 176.094 0.038 0.000 1.061 62 V CA 1.370 63.684 62.300 0.023 0.000 1.064 62 V CB -0.223 31.610 31.823 0.017 0.000 0.670 62 V HN 0.301 nan 8.190 nan 0.000 0.461 63 L N -0.118 121.149 121.223 0.072 0.000 2.068 63 L HA 0.358 4.697 4.340 -0.002 0.000 0.204 63 L C 1.416 178.330 176.870 0.073 0.000 1.076 63 L CA 0.934 55.796 54.840 0.036 0.000 0.753 63 L CB -0.949 41.098 42.059 -0.020 0.000 0.910 63 L HN 0.557 nan 8.230 nan 0.000 0.439 64 G N -0.467 108.420 108.800 0.146 0.000 2.728 64 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.294 64 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.294 64 G C -0.527 174.509 174.900 0.226 0.000 1.342 64 G CA -0.441 44.752 45.100 0.155 0.000 0.866 64 G HN 0.175 nan 8.290 nan 0.000 0.534 65 S N -0.579 115.253 115.700 0.220 0.000 2.638 65 S HA 0.905 5.373 4.470 -0.002 0.000 0.298 65 S C -0.290 174.515 174.600 0.342 0.000 1.111 65 S CA 0.200 58.564 58.200 0.274 0.000 1.027 65 S CB 1.476 64.773 63.200 0.162 0.000 1.064 65 S HN 1.528 nan 8.310 nan 0.000 0.525 66 F N 0.079 120.089 119.950 0.101 0.000 2.643 66 F HA 0.879 5.405 4.527 -0.003 0.000 0.314 66 F C -1.704 174.170 175.800 0.123 0.000 1.096 66 F CA -1.422 56.647 58.000 0.116 0.000 0.953 66 F CB 1.013 40.078 39.000 0.108 0.000 1.345 66 F HN 0.462 nan 8.300 nan 0.000 0.468 67 L N 2.543 123.827 121.223 0.100 0.000 2.381 67 L HA 0.846 5.185 4.340 -0.002 0.000 0.268 67 L C -1.713 175.268 176.870 0.185 0.000 0.997 67 L CA -0.713 54.134 54.840 0.012 0.000 0.818 67 L CB 2.211 44.329 42.059 0.098 0.000 1.310 67 L HN 0.678 nan 8.230 nan 0.000 0.416 68 V N 3.723 123.704 119.914 0.112 0.000 2.495 68 V HA 0.553 4.671 4.120 -0.002 0.000 0.298 68 V C -0.664 175.599 176.094 0.282 0.000 1.031 68 V CA -0.594 61.831 62.300 0.209 0.000 0.871 68 V CB 1.831 33.742 31.823 0.148 0.000 0.988 68 V HN 0.788 nan 8.190 nan 0.000 0.432 69 E N 4.741 125.125 120.200 0.306 0.000 2.210 69 E HA 0.610 4.959 4.350 -0.002 0.000 0.266 69 E C -1.316 175.428 176.600 0.240 0.000 0.883 69 E CA -0.572 56.028 56.400 0.334 0.000 0.761 69 E CB 2.829 32.756 29.700 0.379 0.000 1.156 69 E HN 0.515 nan 8.360 nan 0.000 0.412 70 I N 2.373 123.069 120.570 0.211 0.000 2.410 70 I HA 0.213 4.382 4.170 -0.002 0.000 0.286 70 I C -0.251 175.947 176.117 0.134 0.000 1.009 70 I CA -0.476 60.913 61.300 0.149 0.000 1.111 70 I CB 1.650 39.720 38.000 0.117 0.000 1.262 70 I HN 0.456 nan 8.210 nan 0.000 0.443 71 E N 5.370 125.641 120.200 0.118 0.000 2.175 71 E HA 0.678 5.027 4.350 -0.002 0.000 0.278 71 E C -0.720 175.921 176.600 0.068 0.000 0.969 71 E CA -0.552 55.907 56.400 0.097 0.000 0.796 71 E CB 1.649 31.409 29.700 0.100 0.000 1.104 71 E HN 0.719 nan 8.360 nan 0.000 0.395 72 A N 2.384 125.233 122.820 0.048 0.000 2.252 72 A HA 0.234 4.553 4.320 -0.002 0.000 0.305 72 A C 1.134 178.728 177.584 0.017 0.000 1.097 72 A CA 0.049 52.103 52.037 0.029 0.000 0.849 72 A CB 0.572 19.573 19.000 0.001 0.000 1.142 72 A HN 0.834 nan 8.150 nan 0.000 0.499 73 T N -1.601 112.958 114.554 0.009 0.000 3.025 73 T HA -0.126 4.222 4.350 -0.002 0.000 0.270 73 T C 0.681 175.376 174.700 -0.009 0.000 1.126 73 T CA 1.519 63.621 62.100 0.004 0.000 1.105 73 T CB -0.363 68.508 68.868 0.005 0.000 0.884 73 T HN 0.737 nan 8.240 nan 0.000 0.522 74 D N 0.542 120.924 120.400 -0.029 0.000 2.339 74 D HA 0.223 4.861 4.640 -0.002 0.000 0.217 74 D C 1.635 177.923 176.300 -0.020 0.000 1.050 74 D CA 0.493 54.470 54.000 -0.039 0.000 0.856 74 D CB -0.533 40.219 40.800 -0.081 0.000 0.922 74 D HN 0.551 nan 8.370 nan 0.000 0.518 75 G N -0.048 108.752 108.800 -0.001 0.000 2.195 75 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.246 75 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.246 75 G C 0.452 175.368 174.900 0.027 0.000 0.984 75 G CA 0.312 45.423 45.100 0.018 0.000 0.633 75 G HN 0.452 nan 8.290 nan 0.000 0.525 76 T N 0.969 115.526 114.554 0.006 0.000 2.916 76 T HA 0.475 4.823 4.350 -0.002 0.000 0.303 76 T C 0.216 174.944 174.700 0.047 0.000 1.025 76 T CA 0.317 62.424 62.100 0.012 0.000 1.142 76 T CB 2.291 71.140 68.868 -0.032 0.000 0.947 76 T HN 0.600 nan 8.240 nan 0.000 0.544 77 V N 2.532 122.493 119.914 0.079 0.000 2.487 77 V HA 0.696 4.815 4.120 -0.002 0.000 0.298 77 V C 0.593 176.752 176.094 0.108 0.000 1.028 77 V CA -0.872 61.508 62.300 0.134 0.000 0.860 77 V CB 1.865 33.816 31.823 0.215 0.000 0.991 77 V HN 1.046 nan 8.190 nan 0.000 0.427 78 G N 3.679 112.532 108.800 0.089 0.000 2.400 78 G HA2 0.839 4.798 3.960 -0.002 0.000 0.333 78 G HA3 0.839 4.798 3.960 -0.002 0.000 0.333 78 G C -1.206 173.762 174.900 0.114 0.000 1.143 78 G CA -0.436 44.649 45.100 -0.024 0.000 0.914 78 G HN 0.717 nan 8.290 nan 0.000 0.480 79 F N -0.785 119.264 119.950 0.165 0.000 2.685 79 F HA 0.919 5.445 4.527 -0.003 0.000 0.315 79 F C -0.343 175.553 175.800 0.160 0.000 1.126 79 F CA -1.800 56.295 58.000 0.159 0.000 0.950 79 F CB 1.477 40.583 39.000 0.176 0.000 1.360 79 F HN 0.921 nan 8.300 nan 0.000 0.469 80 A N 0.403 123.463 122.820 0.401 0.000 2.608 80 A HA 0.732 5.051 4.320 -0.002 0.000 0.292 80 A C -1.358 176.226 177.584 -0.000 0.000 1.066 80 A CA -0.328 51.808 52.037 0.165 0.000 0.676 80 A CB 1.443 20.332 19.000 -0.185 0.000 1.277 80 A HN 1.207 nan 8.150 nan 0.000 0.413 81 T N -0.825 113.669 114.554 -0.101 0.000 2.930 81 T HA 0.868 5.216 4.350 -0.002 0.000 0.290 81 T C 0.040 174.544 174.700 -0.327 0.000 1.052 81 T CA 0.346 62.280 62.100 -0.277 0.000 1.017 81 T CB 1.694 70.416 68.868 -0.243 0.000 1.137 81 T HN 2.264 nan 8.240 nan 0.000 0.511 82 G N 1.279 109.891 108.800 -0.313 0.000 2.495 82 G HA2 0.509 4.468 3.960 -0.002 0.000 0.294 82 G HA3 0.509 4.468 3.960 -0.002 0.000 0.294 82 G C -1.518 173.597 174.900 0.358 0.000 1.397 82 G CA -0.689 44.445 45.100 0.056 0.000 0.790 82 G HN 0.803 nan 8.290 nan 0.000 0.486 83 F N 0.034 120.198 119.950 0.357 0.000 2.377 83 F HA 0.818 5.344 4.527 -0.002 0.000 0.328 83 F C 0.916 176.977 175.800 0.435 0.000 1.094 83 F CA -0.828 57.383 58.000 0.352 0.000 1.093 83 F CB 1.808 40.971 39.000 0.272 0.000 1.214 83 F HN 1.405 nan 8.300 nan 0.000 0.518 84 G N 0.404 109.143 108.800 -0.103 0.000 3.465 84 G HA2 0.339 4.298 3.960 -0.002 0.000 0.219 84 G HA3 0.339 4.298 3.960 -0.002 0.000 0.219 84 G C 0.864 175.596 174.900 -0.281 0.000 0.984 84 G CA 0.337 45.180 45.100 -0.428 0.000 0.864 84 G HN 1.902 nan 8.290 nan 0.000 0.485 85 G N 1.512 110.293 108.800 -0.031 0.000 2.602 85 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.306 85 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.306 85 G C -0.545 174.297 174.900 -0.097 0.000 1.301 85 G CA 1.337 46.447 45.100 0.017 0.000 0.974 85 G HN 0.625 nan 8.290 nan 0.000 0.547 86 P HA -0.043 nan 4.420 nan 0.000 0.214 86 P C -0.815 176.416 177.300 -0.115 0.000 1.163 86 P CA 3.170 66.235 63.100 -0.059 0.000 0.889 86 P CB -0.678 31.015 31.700 -0.012 0.000 0.790 87 P HA -0.160 nan 4.420 nan 0.000 0.218 87 P C 1.290 178.525 177.300 -0.108 0.000 1.148 87 P CA 1.916 64.934 63.100 -0.136 0.000 0.822 87 P CB -0.448 31.146 31.700 -0.175 0.000 0.784 88 A N -0.069 122.572 122.820 -0.298 0.000 1.873 88 A HA -0.153 4.165 4.320 -0.002 0.000 0.215 88 A C 2.567 179.946 177.584 -0.343 0.000 1.186 88 A CA 1.736 53.473 52.037 -0.499 0.000 0.616 88 A CB -1.690 16.531 19.000 -1.299 0.000 0.823 88 A HN 0.240 nan 8.150 nan 0.000 0.442 89 C N -2.917 116.215 119.300 -0.280 0.000 2.425 89 C HA -0.132 4.326 4.460 -0.002 0.000 0.277 89 C C 2.321 177.443 174.990 0.220 0.000 1.280 89 C CA 0.551 59.576 59.018 0.011 0.000 1.744 89 C CB -1.685 26.099 27.740 0.073 0.000 1.989 89 C HN 0.840 nan 8.230 nan 0.000 0.491 90 W N 1.208 122.490 121.300 -0.030 0.000 2.355 90 W HA -0.109 4.550 4.660 -0.003 0.000 0.309 90 W C 2.186 178.810 176.519 0.175 0.000 1.206 90 W CA 1.338 58.729 57.345 0.076 0.000 1.284 90 W CB -0.305 29.078 29.460 -0.128 0.000 1.145 90 W HN 0.208 nan 8.180 nan 0.000 0.502 91 L N -0.669 120.799 121.223 0.409 0.000 2.056 91 L HA -0.239 4.100 4.340 -0.002 0.000 0.207 91 L C 2.297 179.249 176.870 0.137 0.000 1.078 91 L CA 1.024 56.030 54.840 0.276 0.000 0.749 91 L CB -1.360 40.903 42.059 0.339 0.000 0.901 91 L HN -0.157 nan 8.230 nan 0.000 0.433 92 V N -0.305 119.717 119.914 0.179 0.000 2.250 92 V HA -0.370 3.749 4.120 -0.002 0.000 0.250 92 V C 2.518 178.540 176.094 -0.120 0.000 1.060 92 V CA 2.008 64.372 62.300 0.105 0.000 1.030 92 V CB -0.739 31.022 31.823 -0.103 0.000 0.643 92 V HN 0.490 nan 8.190 nan 0.000 0.445 93 H N -1.073 117.992 119.070 -0.007 0.000 2.384 93 H HA 0.009 4.565 4.556 -0.001 0.000 0.300 93 H C 2.458 177.567 175.328 -0.365 0.000 1.057 93 H CA 1.179 57.095 56.048 -0.221 0.000 1.370 93 H CB -0.059 29.445 29.762 -0.430 0.000 1.417 93 H HN 0.427 nan 8.280 nan 0.000 0.527 94 Q N -0.140 119.442 119.800 -0.364 0.000 2.172 94 Q HA -0.088 4.250 4.340 -0.002 0.000 0.200 94 Q C 1.842 177.676 176.000 -0.277 0.000 0.964 94 Q CA 1.198 56.692 55.803 -0.514 0.000 0.855 94 Q CB 0.112 28.199 28.738 -1.085 0.000 0.918 94 Q HN 0.691 nan 8.270 nan 0.000 0.444 95 H N -1.885 116.967 119.070 -0.364 0.000 2.338 95 H HA 0.061 4.615 4.556 -0.003 0.000 0.291 95 H C 1.322 176.464 175.328 -0.310 0.000 0.989 95 H CA 0.127 55.938 56.048 -0.394 0.000 1.281 95 H CB 0.499 29.901 29.762 -0.601 0.000 1.484 95 H HN 0.064 nan 8.280 nan 0.000 0.576 96 F N 1.612 121.649 119.950 0.145 0.000 2.367 96 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 96 F C 2.414 178.266 175.800 0.086 0.000 1.094 96 F CA 0.810 58.909 58.000 0.165 0.000 1.409 96 F CB -0.469 38.596 39.000 0.107 0.000 1.064 96 F HN 0.298 nan 8.300 nan 0.000 0.528 97 E N 1.427 121.687 120.200 0.100 0.000 2.130 97 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 97 E C 2.411 178.988 176.600 -0.039 0.000 0.998 97 E CA 1.559 57.977 56.400 0.030 0.000 0.806 97 E CB -0.079 29.613 29.700 -0.012 0.000 0.738 97 E HN 0.494 nan 8.360 nan 0.000 0.459 98 R N -0.380 120.003 120.500 -0.196 0.000 2.159 98 R HA -0.158 4.180 4.340 -0.002 0.000 0.237 98 R C 1.576 177.678 176.300 -0.329 0.000 1.131 98 R CA 1.699 57.598 56.100 -0.335 0.000 0.982 98 R CB -0.572 29.407 30.300 -0.534 0.000 0.868 98 R HN 0.175 nan 8.270 nan 0.000 0.453 99 F N 0.849 120.833 119.950 0.057 0.000 2.664 99 F HA 0.217 4.744 4.527 -0.001 0.000 0.296 99 F C 1.874 177.700 175.800 0.043 0.000 1.125 99 F CA 0.305 58.337 58.000 0.053 0.000 1.444 99 F CB 0.023 39.064 39.000 0.068 0.000 1.114 99 F HN -0.106 nan 8.300 nan 0.000 0.576 100 L N -0.603 120.732 121.223 0.186 0.000 2.221 100 L HA 0.093 4.431 4.340 -0.002 0.000 0.202 100 L C 0.733 177.648 176.870 0.076 0.000 1.074 100 L CA -0.036 54.879 54.840 0.125 0.000 0.795 100 L CB -0.257 41.873 42.059 0.119 0.000 0.960 100 L HN -0.154 nan 8.230 nan 0.000 0.458 101 I N 1.968 122.567 120.570 0.049 0.000 2.741 101 I HA 0.005 4.174 4.170 -0.002 0.000 0.288 101 I C 1.480 177.614 176.117 0.030 0.000 1.192 101 I CA 1.226 62.544 61.300 0.031 0.000 1.426 101 I CB -0.610 37.394 38.000 0.007 0.000 1.367 101 I HN 0.503 nan 8.210 nan 0.000 0.563 102 G N 4.582 113.402 108.800 0.033 0.000 2.199 102 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.254 102 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.254 102 G C 0.490 175.414 174.900 0.039 0.000 0.982 102 G CA 0.186 45.305 45.100 0.031 0.000 0.632 102 G HN 1.036 nan 8.290 nan 0.000 0.529 103 A N -0.088 122.761 122.820 0.048 0.000 2.304 103 A HA 0.561 4.880 4.320 -0.002 0.000 0.271 103 A C 0.212 177.822 177.584 0.044 0.000 1.091 103 A CA 0.300 52.366 52.037 0.047 0.000 0.812 103 A CB 0.520 19.555 19.000 0.059 0.000 1.056 103 A HN 0.329 nan 8.150 nan 0.000 0.489 104 D N 1.557 121.974 120.400 0.028 0.000 2.325 104 D HA 0.196 4.834 4.640 -0.002 0.000 0.251 104 D C -1.463 174.827 176.300 -0.018 0.000 1.196 104 D CA -1.610 52.403 54.000 0.023 0.000 0.866 104 D CB 1.207 41.999 40.800 -0.013 0.000 1.101 104 D HN 0.213 nan 8.370 nan 0.000 0.476 105 P HA -0.099 nan 4.420 nan 0.000 0.228 105 P C 0.867 178.044 177.300 -0.205 0.000 1.151 105 P CA 0.573 63.642 63.100 -0.052 0.000 0.770 105 P CB 0.349 32.075 31.700 0.043 0.000 0.786 106 R N -0.556 119.773 120.500 -0.286 0.000 2.276 106 R HA 0.067 4.406 4.340 -0.002 0.000 0.203 106 R C 0.580 176.710 176.300 -0.282 0.000 1.017 106 R CA 0.202 56.057 56.100 -0.407 0.000 1.010 106 R CB -0.435 29.532 30.300 -0.556 0.000 0.900 106 R HN 0.131 nan 8.270 nan 0.000 0.469 107 N N 1.159 119.749 118.700 -0.183 0.000 3.243 107 N HA -0.032 4.707 4.740 -0.002 0.000 0.310 107 N C 0.810 176.263 175.510 -0.095 0.000 1.313 107 N CA 0.312 53.296 53.050 -0.110 0.000 1.204 107 N CB 0.583 39.037 38.487 -0.055 0.000 1.483 107 N HN 0.235 nan 8.380 nan 0.000 0.553 108 T N -2.139 112.320 114.554 -0.159 0.000 2.746 108 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 108 T C 1.607 176.325 174.700 0.030 0.000 1.039 108 T CA 0.982 63.011 62.100 -0.119 0.000 1.142 108 T CB 0.061 68.782 68.868 -0.246 0.000 0.866 108 T HN 0.100 nan 8.240 nan 0.000 0.444 109 N N 1.478 120.197 118.700 0.033 0.000 2.084 109 N HA 0.013 4.751 4.740 -0.002 0.000 0.190 109 N C 1.792 177.363 175.510 0.102 0.000 1.030 109 N CA 1.073 54.174 53.050 0.085 0.000 0.849 109 N CB -0.727 37.793 38.487 0.054 0.000 1.012 109 N HN 0.347 nan 8.380 nan 0.000 0.423 110 L N 1.149 122.402 121.223 0.050 0.000 2.017 110 L HA -0.026 4.312 4.340 -0.002 0.000 0.208 110 L C 1.973 178.859 176.870 0.027 0.000 1.073 110 L CA 1.377 56.240 54.840 0.039 0.000 0.745 110 L CB -0.675 41.398 42.059 0.023 0.000 0.894 110 L HN 0.110 nan 8.230 nan 0.000 0.432 111 L N -1.493 119.748 121.223 0.030 0.000 2.083 111 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 111 L C 2.489 179.348 176.870 -0.018 0.000 1.083 111 L CA 1.575 56.422 54.840 0.011 0.000 0.752 111 L CB -0.748 41.329 42.059 0.031 0.000 0.899 111 L HN 0.348 nan 8.230 nan 0.000 0.433 112 F N 1.081 121.004 119.950 -0.046 0.000 2.113 112 F HA -0.167 4.359 4.527 -0.002 0.000 0.297 112 F C 2.578 178.369 175.800 -0.015 0.000 1.103 112 F CA 1.431 59.411 58.000 -0.033 0.000 1.248 112 F CB -0.078 38.920 39.000 -0.003 0.000 0.999 112 F HN -0.012 nan 8.300 nan 0.000 0.475 113 E N 0.793 120.980 120.200 -0.021 0.000 2.118 113 E HA -0.174 4.174 4.350 -0.002 0.000 0.195 113 E C 1.118 177.612 176.600 -0.177 0.000 0.992 113 E CA 0.783 57.147 56.400 -0.059 0.000 0.804 113 E CB -0.614 29.127 29.700 0.068 0.000 0.741 113 E HN 0.603 nan 8.360 nan 0.000 0.458 117 R N 0.859 121.308 120.500 -0.084 0.000 2.115 117 R HA 0.089 4.428 4.340 -0.002 0.000 0.226 117 R C 2.013 178.295 176.300 -0.030 0.000 1.100 117 R CA 1.132 57.210 56.100 -0.036 0.000 0.980 117 R CB -0.186 30.141 30.300 0.044 0.000 0.875 117 R HN 0.379 nan 8.270 nan 0.000 0.445 118 A N 0.889 123.684 122.820 -0.041 0.000 2.119 118 A HA -0.024 4.294 4.320 -0.002 0.000 0.216 118 A C 1.166 178.984 177.584 0.389 0.000 1.152 118 A CA 0.775 52.920 52.037 0.181 0.000 0.708 118 A CB -0.044 19.065 19.000 0.181 0.000 0.805 118 A HN 0.356 nan 8.150 nan 0.000 0.460 122 Y N 0.184 120.114 120.300 -0.617 0.000 2.825 122 Y HA 0.886 5.435 4.550 -0.002 0.000 0.259 122 Y C 0.746 176.456 175.900 -0.316 0.000 1.113 122 Y CA -0.510 57.311 58.100 -0.465 0.000 1.241 122 Y CB 0.160 38.232 38.460 -0.647 0.000 1.331 122 Y HN 0.154 nan 8.280 nan 0.000 0.570 123 G N 0.660 109.080 108.800 -0.632 0.000 3.069 123 G HA2 0.402 4.360 3.960 -0.002 0.000 0.205 123 G HA3 0.402 4.360 3.960 -0.002 0.000 0.205 123 G C 0.392 175.091 174.900 -0.336 0.000 1.771 123 G CA -0.101 44.689 45.100 -0.517 0.000 0.739 123 G HN 0.085 nan 8.290 nan 0.000 0.784 124 R N -1.355 118.912 120.500 -0.388 0.000 3.594 124 R HA -0.150 4.188 4.340 -0.002 0.000 0.317 124 R C 0.071 176.388 176.300 0.028 0.000 0.681 124 R CA 2.069 58.073 56.100 -0.160 0.000 1.656 124 R CB -1.217 29.042 30.300 -0.068 0.000 1.720 124 R HN 0.462 nan 8.270 nan 0.000 0.480 125 K N -0.669 119.629 120.400 -0.169 0.000 2.533 125 K HA 0.554 4.872 4.320 -0.002 0.000 0.272 125 K C 0.138 176.326 176.600 -0.687 0.000 0.985 125 K CA -0.257 55.752 56.287 -0.463 0.000 0.876 125 K CB 2.464 34.835 32.500 -0.215 0.000 1.452 125 K HN 0.263 nan 8.250 nan 0.000 0.439 126 G N 0.728 108.676 108.800 -1.420 0.000 2.593 126 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.237 126 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.237 126 G C 0.431 175.180 174.900 -0.253 0.000 1.312 126 G CA 0.138 44.870 45.100 -0.614 0.000 0.896 126 G HN 0.549 nan 8.290 nan 0.000 0.574 127 L N 1.986 123.132 121.223 -0.129 0.000 2.010 127 L HA -0.046 4.292 4.340 -0.002 0.000 0.219 127 L C 0.555 177.405 176.870 -0.034 0.000 1.077 127 L CA 3.903 58.674 54.840 -0.115 0.000 0.773 127 L CB -1.437 40.540 42.059 -0.136 0.000 0.892 127 L HN 0.496 nan 8.230 nan 0.000 0.436 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C 1.888 179.223 177.300 0.059 0.000 1.150 128 P CA 1.354 64.507 63.100 0.088 0.000 0.837 128 P CB -0.120 31.549 31.700 -0.051 0.000 0.786 129 I N -0.744 119.840 120.570 0.023 0.000 2.439 129 I HA -0.104 4.065 4.170 -0.002 0.000 0.251 129 I C 2.177 178.445 176.117 0.252 0.000 1.139 129 I CA 1.093 62.481 61.300 0.147 0.000 1.438 129 I CB -1.960 36.172 38.000 0.221 0.000 1.085 129 I HN -0.098 nan 8.210 nan 0.000 0.427 130 A N 0.855 123.834 122.820 0.265 0.000 1.933 130 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 130 A C 2.553 180.333 177.584 0.326 0.000 1.175 130 A CA 1.551 53.821 52.037 0.389 0.000 0.628 130 A CB -0.829 18.363 19.000 0.320 0.000 0.814 130 A HN 0.233 nan 8.150 nan 0.000 0.444 131 V N 0.313 120.351 119.914 0.206 0.000 2.295 131 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 131 V C 2.413 178.563 176.094 0.092 0.000 1.049 131 V CA 2.051 64.486 62.300 0.223 0.000 1.024 131 V CB -0.712 31.230 31.823 0.199 0.000 0.648 131 V HN 0.581 nan 8.190 nan 0.000 0.447 132 I N 0.124 120.628 120.570 -0.110 0.000 2.264 132 I HA -0.232 3.936 4.170 -0.002 0.000 0.248 132 I C 2.567 178.718 176.117 0.056 0.000 1.111 132 I CA 1.547 62.717 61.300 -0.217 0.000 1.382 132 I CB -0.443 37.412 38.000 -0.242 0.000 1.060 132 I HN 0.272 nan 8.210 nan 0.000 0.418 133 S N 0.467 116.267 115.700 0.167 0.000 2.359 133 S HA -0.145 4.324 4.470 -0.002 0.000 0.224 133 S C 2.094 176.743 174.600 0.083 0.000 1.035 133 S CA 1.353 59.656 58.200 0.170 0.000 1.018 133 S CB -0.355 62.989 63.200 0.241 0.000 0.876 133 S HN 0.244 nan 8.310 nan 0.000 0.448 134 V N 1.938 121.912 119.914 0.100 0.000 2.427 134 V HA -0.124 3.994 4.120 -0.002 0.000 0.248 134 V C 2.028 178.128 176.094 0.009 0.000 1.051 134 V CA 1.338 63.622 62.300 -0.025 0.000 1.048 134 V CB -0.689 31.084 31.823 -0.083 0.000 0.666 134 V HN 0.441 nan 8.190 nan 0.000 0.456 135 I N 0.447 121.061 120.570 0.074 0.000 2.252 135 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 135 I C 2.348 178.514 176.117 0.082 0.000 1.102 135 I CA 2.089 63.434 61.300 0.073 0.000 1.385 135 I CB -0.387 37.636 38.000 0.038 0.000 1.064 135 I HN 0.379 nan 8.210 nan 0.000 0.414 136 D N 1.076 121.539 120.400 0.104 0.000 2.117 136 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 136 D C 2.261 178.723 176.300 0.270 0.000 0.987 136 D CA 1.311 55.417 54.000 0.177 0.000 0.829 136 D CB -0.021 40.916 40.800 0.230 0.000 0.961 136 D HN 0.210 nan 8.370 nan 0.000 0.460 137 L N -0.019 121.307 121.223 0.171 0.000 2.083 137 L HA -0.106 4.233 4.340 -0.002 0.000 0.209 137 L C 2.564 179.602 176.870 0.280 0.000 1.083 137 L CA 1.076 56.029 54.840 0.188 0.000 0.752 137 L CB -0.495 41.348 42.059 -0.361 0.000 0.899 137 L HN 0.102 nan 8.230 nan 0.000 0.433 138 A N -0.062 122.841 122.820 0.138 0.000 1.969 138 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 138 A C 2.256 179.917 177.584 0.129 0.000 1.169 138 A CA 1.221 53.346 52.037 0.146 0.000 0.635 138 A CB -0.545 18.534 19.000 0.132 0.000 0.810 138 A HN 0.347 nan 8.150 nan 0.000 0.445 139 L N -2.636 118.647 121.223 0.100 0.000 2.056 139 L HA -0.207 4.131 4.340 -0.002 0.000 0.207 139 L C 2.584 179.418 176.870 -0.060 0.000 1.078 139 L CA 1.352 56.184 54.840 -0.013 0.000 0.749 139 L CB -0.467 41.530 42.059 -0.103 0.000 0.901 139 L HN 0.614 nan 8.230 nan 0.000 0.433 140 W N 0.441 121.770 121.300 0.049 0.000 2.388 140 W HA -0.219 4.440 4.660 -0.002 0.000 0.294 140 W C 2.362 178.776 176.519 -0.176 0.000 1.212 140 W CA 1.311 58.630 57.345 -0.043 0.000 1.271 140 W CB -0.273 29.187 29.460 0.000 0.000 1.126 140 W HN 0.227 nan 8.180 nan 0.000 0.535 141 D N 0.107 120.588 120.400 0.135 0.000 2.117 141 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 141 D C 2.041 178.299 176.300 -0.070 0.000 0.987 141 D CA 1.379 55.358 54.000 -0.036 0.000 0.829 141 D CB -0.300 40.534 40.800 0.057 0.000 0.961 141 D HN 0.004 nan 8.370 nan 0.000 0.460 142 L N 0.185 121.398 121.223 -0.017 0.000 2.046 142 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 142 L C 2.104 178.985 176.870 0.018 0.000 1.077 142 L CA 1.516 56.353 54.840 -0.005 0.000 0.747 142 L CB -0.604 41.470 42.059 0.026 0.000 0.896 142 L HN 0.178 nan 8.230 nan 0.000 0.432 143 L N -0.628 120.606 121.223 0.018 0.000 2.046 143 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 143 L C 2.534 179.451 176.870 0.078 0.000 1.077 143 L CA 1.327 56.212 54.840 0.075 0.000 0.747 143 L CB -1.438 40.567 42.059 -0.090 0.000 0.896 143 L HN 0.484 nan 8.230 nan 0.000 0.432 144 G N -0.158 108.647 108.800 0.009 0.000 2.408 144 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 144 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 144 G C 1.710 176.595 174.900 -0.023 0.000 1.150 144 G CA 0.483 45.568 45.100 -0.024 0.000 0.776 144 G HN 0.297 nan 8.290 nan 0.000 0.542 145 K N -0.125 120.252 120.400 -0.037 0.000 2.057 145 K HA 0.040 4.359 4.320 -0.002 0.000 0.206 145 K C 2.565 179.143 176.600 -0.036 0.000 1.050 145 K CA 0.816 57.081 56.287 -0.037 0.000 0.935 145 K CB -0.183 32.287 32.500 -0.049 0.000 0.715 145 K HN 0.191 nan 8.250 nan 0.000 0.439 146 V N 1.361 121.251 119.914 -0.041 0.000 2.343 146 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 146 V C 1.937 177.982 176.094 -0.082 0.000 1.051 146 V CA 1.684 63.909 62.300 -0.126 0.000 1.036 146 V CB -0.393 31.255 31.823 -0.293 0.000 0.654 146 V HN 0.257 nan 8.190 nan 0.000 0.451 147 R N -0.248 120.265 120.500 0.023 0.000 2.297 147 R HA 0.125 4.463 4.340 -0.002 0.000 0.197 147 R C 0.935 177.241 176.300 0.010 0.000 0.943 147 R CA 0.395 56.522 56.100 0.046 0.000 1.038 147 R CB -0.321 30.041 30.300 0.104 0.000 0.957 147 R HN 0.643 nan 8.270 nan 0.000 0.484 148 N N 1.285 119.982 118.700 -0.005 0.000 2.758 148 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 148 N C -1.363 174.141 175.510 -0.010 0.000 1.076 148 N CA 0.373 53.418 53.050 -0.008 0.000 0.696 148 N CB -0.320 38.163 38.487 -0.007 0.000 0.979 148 N HN 0.377 nan 8.380 nan 0.000 0.550 149 E N -0.447 119.743 120.200 -0.017 0.000 2.367 149 E HA 0.452 4.801 4.350 -0.002 0.000 0.273 149 E C -2.739 173.829 176.600 -0.053 0.000 0.903 149 E CA -1.921 54.454 56.400 -0.043 0.000 0.764 149 E CB 2.046 31.715 29.700 -0.052 0.000 1.252 149 E HN 0.090 nan 8.360 nan 0.000 0.446 150 P HA 0.001 nan 4.420 nan 0.000 0.274 150 P C 0.732 178.007 177.300 -0.042 0.000 1.231 150 P CA -0.197 62.914 63.100 0.019 0.000 0.790 150 P CB 0.771 32.515 31.700 0.073 0.000 0.951 151 V N 2.057 121.941 119.914 -0.049 0.000 2.392 151 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 151 V C 2.087 178.225 176.094 0.072 0.000 1.059 151 V CA 2.201 64.415 62.300 -0.144 0.000 1.051 151 V CB -1.716 29.678 31.823 -0.714 0.000 0.658 151 V HN 0.662 nan 8.190 nan 0.000 0.455 152 Y N 0.802 121.279 120.300 0.294 0.000 2.315 152 Y HA -0.136 4.412 4.550 -0.002 0.000 0.288 152 Y C 2.313 178.236 175.900 0.037 0.000 1.154 152 Y CA 1.166 59.337 58.100 0.118 0.000 1.229 152 Y CB -0.549 37.935 38.460 0.040 0.000 0.980 152 Y HN 0.010 nan 8.280 nan 0.000 0.540 153 R N 0.937 121.116 120.500 -0.535 0.000 2.307 153 R HA 0.140 4.479 4.340 -0.002 0.000 0.199 153 R C 1.486 177.704 176.300 -0.136 0.000 1.000 153 R CA 0.618 56.473 56.100 -0.408 0.000 1.023 153 R CB -0.341 29.666 30.300 -0.488 0.000 0.908 153 R HN 0.524 nan 8.270 nan 0.000 0.473 154 L N 0.442 121.632 121.223 -0.054 0.000 2.590 154 L HA 0.258 4.596 4.340 -0.002 0.000 0.227 154 L C 1.445 178.361 176.870 0.077 0.000 1.099 154 L CA 0.284 55.158 54.840 0.056 0.000 0.872 154 L CB 0.155 42.323 42.059 0.183 0.000 1.088 154 L HN 0.024 nan 8.230 nan 0.000 0.479 155 I N -3.862 116.707 120.570 -0.002 0.000 3.569 155 I HA 0.588 4.757 4.170 -0.002 0.000 0.334 155 I C 0.790 176.895 176.117 -0.019 0.000 1.570 155 I CA 0.094 61.373 61.300 -0.034 0.000 1.082 155 I CB 0.473 38.370 38.000 -0.172 0.000 1.323 155 I HN 0.078 nan 8.210 nan 0.000 0.489 156 G N 0.264 109.062 108.800 -0.003 0.000 2.367 156 G HA2 0.158 4.117 3.960 -0.002 0.000 0.181 156 G HA3 0.158 4.117 3.960 -0.002 0.000 0.181 156 G C 0.697 175.601 174.900 0.006 0.000 1.000 156 G CA -0.244 44.850 45.100 -0.011 0.000 0.693 156 G HN 1.402 nan 8.290 nan 0.000 0.480 157 G N -0.148 108.675 108.800 0.038 0.000 2.584 157 G HA2 0.363 4.322 3.960 -0.002 0.000 0.229 157 G HA3 0.363 4.322 3.960 -0.002 0.000 0.229 157 G C 0.282 175.297 174.900 0.191 0.000 1.320 157 G CA 1.053 46.207 45.100 0.090 0.000 0.891 157 G HN 2.116 nan 8.290 nan 0.000 0.573 158 A N -0.439 122.485 122.820 0.174 0.000 2.249 158 A HA 0.761 5.079 4.320 -0.002 0.000 0.314 158 A C 1.182 178.766 177.584 0.000 0.000 1.290 158 A CA 0.988 53.077 52.037 0.086 0.000 0.893 158 A CB 0.800 19.856 19.000 0.093 0.000 1.165 158 A HN 2.167 nan 8.150 nan 0.000 0.530 159 T N -0.760 113.764 114.554 -0.050 0.000 3.081 159 T HA 0.235 4.583 4.350 -0.002 0.000 0.250 159 T C 0.386 175.043 174.700 -0.071 0.000 1.100 159 T CA 0.477 62.537 62.100 -0.066 0.000 1.038 159 T CB -0.618 68.191 68.868 -0.097 0.000 0.962 159 T HN 0.789 nan 8.240 nan 0.000 0.516 160 K N -0.560 119.794 120.400 -0.077 0.000 2.568 160 K HA 0.464 4.782 4.320 -0.002 0.000 0.273 160 K C -0.682 175.869 176.600 -0.082 0.000 0.951 160 K CA -0.894 55.347 56.287 -0.076 0.000 0.854 160 K CB 1.450 33.901 32.500 -0.083 0.000 1.424 160 K HN -0.324 nan 8.250 nan 0.000 0.427 161 E N 0.803 120.963 120.200 -0.068 0.000 2.452 161 E HA 0.054 4.403 4.350 -0.002 0.000 0.197 161 E C -0.230 176.332 176.600 -0.064 0.000 1.022 161 E CA 0.359 56.719 56.400 -0.066 0.000 0.890 161 E CB 0.536 30.209 29.700 -0.044 0.000 0.918 161 E HN 0.489 nan 8.360 nan 0.000 0.496 162 R N 0.427 120.893 120.500 -0.058 0.000 2.621 162 R HA 0.426 4.764 4.340 -0.002 0.000 0.284 162 R C -1.430 174.874 176.300 0.006 0.000 0.998 162 R CA -0.480 55.608 56.100 -0.019 0.000 0.895 162 R CB 1.185 31.444 30.300 -0.069 0.000 1.195 162 R HN -0.042 nan 8.270 nan 0.000 0.450 163 L N 4.301 125.574 121.223 0.083 0.000 2.298 163 L HA 0.404 4.743 4.340 -0.002 0.000 0.284 163 L C -0.965 176.069 176.870 0.273 0.000 1.013 163 L CA -0.727 54.166 54.840 0.090 0.000 0.824 163 L CB 1.604 43.677 42.059 0.023 0.000 1.221 163 L HN 0.713 nan 8.230 nan 0.000 0.418 164 D N 4.585 125.131 120.400 0.244 0.000 2.210 164 D HA 0.350 4.989 4.640 -0.002 0.000 0.249 164 D C -0.663 175.980 176.300 0.573 0.000 1.078 164 D CA 0.238 54.498 54.000 0.434 0.000 0.875 164 D CB 1.616 42.593 40.800 0.295 0.000 1.175 164 D HN 0.152 nan 8.370 nan 0.000 0.440 165 F N 1.057 121.268 119.950 0.436 0.000 2.523 165 F HA 0.363 4.889 4.527 -0.003 0.000 0.329 165 F C 0.123 176.131 175.800 0.347 0.000 1.061 165 F CA -1.328 56.931 58.000 0.431 0.000 0.967 165 F CB 1.298 40.527 39.000 0.382 0.000 1.218 165 F HN 0.253 nan 8.300 nan 0.000 0.480 166 Y N -0.120 120.267 120.300 0.144 0.000 2.509 166 Y HA 0.673 5.221 4.550 -0.002 0.000 0.341 166 Y C -0.901 174.850 175.900 -0.248 0.000 1.038 166 Y CA -2.201 55.591 58.100 -0.513 0.000 1.089 166 Y CB 0.885 38.603 38.460 -1.236 0.000 1.241 166 Y HN 0.646 nan 8.280 nan 0.000 0.468 167 C N 2.875 121.951 119.300 -0.373 0.000 2.303 167 C HA 0.673 5.131 4.460 -0.002 0.000 0.326 167 C C -0.264 174.545 174.990 -0.301 0.000 1.285 167 C CA -0.057 58.572 59.018 -0.648 0.000 1.675 167 C CB -0.189 26.833 27.740 -1.197 0.000 2.289 167 C HN 0.955 nan 8.230 nan 0.000 0.512 168 T N 4.788 119.208 114.554 -0.223 0.000 2.744 168 T HA 0.727 5.075 4.350 -0.002 0.000 0.291 168 T C 0.309 174.900 174.700 -0.182 0.000 0.957 168 T CA 0.128 62.172 62.100 -0.094 0.000 1.002 168 T CB 0.997 69.891 68.868 0.044 0.000 0.919 168 T HN 1.266 nan 8.240 nan 0.000 0.468 169 G N 3.683 112.238 108.800 -0.409 0.000 2.328 169 G HA2 0.425 4.384 3.960 -0.002 0.000 0.295 169 G HA3 0.425 4.384 3.960 -0.002 0.000 0.295 169 G C -2.643 171.762 174.900 -0.825 0.000 1.413 169 G CA -0.920 43.608 45.100 -0.953 0.000 0.817 169 G HN 0.260 nan 8.290 nan 0.000 0.546 170 P HA 0.129 nan 4.420 nan 0.000 0.241 170 P C -0.149 176.971 177.300 -0.299 0.000 1.191 170 P CA 0.853 63.683 63.100 -0.450 0.000 0.771 170 P CB 0.554 32.047 31.700 -0.345 0.000 0.929 171 E N 0.962 120.948 120.200 -0.356 0.000 2.683 171 E HA 0.186 4.535 4.350 -0.002 0.000 0.224 171 E C -1.830 174.618 176.600 -0.254 0.000 1.046 171 E CA -1.879 54.380 56.400 -0.235 0.000 0.811 171 E CB 1.308 30.899 29.700 -0.182 0.000 1.296 171 E HN 0.284 nan 8.360 nan 0.000 0.421 172 P HA -0.171 nan 4.420 nan 0.000 0.222 172 P C 1.278 178.434 177.300 -0.241 0.000 1.147 172 P CA 1.219 64.187 63.100 -0.219 0.000 0.790 172 P CB 0.039 31.606 31.700 -0.222 0.000 0.780 173 T N -2.344 112.079 114.554 -0.217 0.000 2.867 173 T HA 0.012 4.361 4.350 -0.002 0.000 0.268 173 T C 2.078 176.646 174.700 -0.220 0.000 1.057 173 T CA 1.131 63.083 62.100 -0.247 0.000 1.136 173 T CB -0.919 67.853 68.868 -0.159 0.000 0.874 173 T HN 0.037 nan 8.240 nan 0.000 0.466 174 A N 1.784 124.504 122.820 -0.166 0.000 1.897 174 A HA 0.469 4.788 4.320 -0.002 0.000 0.215 174 A C 2.822 180.365 177.584 -0.068 0.000 1.181 174 A CA 1.487 53.456 52.037 -0.113 0.000 0.620 174 A CB -1.342 17.594 19.000 -0.106 0.000 0.821 174 A HN 0.687 nan 8.150 nan 0.000 0.443 175 A N 0.136 122.901 122.820 -0.092 0.000 1.883 175 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 175 A C 2.148 179.813 177.584 0.135 0.000 1.186 175 A CA 2.115 54.183 52.037 0.051 0.000 0.624 175 A CB -0.515 18.462 19.000 -0.039 0.000 0.822 175 A HN 0.557 nan 8.150 nan 0.000 0.444 176 K N -0.169 120.084 120.400 -0.246 0.000 2.026 176 K HA -0.009 4.310 4.320 -0.002 0.000 0.208 176 K C 1.257 177.749 176.600 -0.179 0.000 1.048 176 K CA 0.905 56.898 56.287 -0.490 0.000 0.929 176 K CB -0.432 31.368 32.500 -1.167 0.000 0.713 176 K HN 0.483 nan 8.250 nan 0.000 0.439 180 F N 1.830 121.841 119.950 0.101 0.000 2.506 180 F HA 0.281 4.806 4.527 -0.003 0.000 0.351 180 F C 1.968 177.904 175.800 0.227 0.000 1.136 180 F CA -0.363 57.713 58.000 0.127 0.000 1.298 180 F CB 0.586 39.608 39.000 0.035 0.000 1.145 180 F HN 0.346 nan 8.300 nan 0.000 0.593 181 W N 1.432 122.900 121.300 0.281 0.000 2.678 181 W HA 0.389 5.048 4.660 -0.002 0.000 0.256 181 W C -0.061 176.326 176.519 -0.220 0.000 1.280 181 W CA 0.669 58.064 57.345 0.083 0.000 1.345 181 W CB -0.536 28.913 29.460 -0.019 0.000 1.118 181 W HN 0.488 nan 8.180 nan 0.000 0.629 182 G N -0.053 108.287 108.800 -0.767 0.000 2.660 182 G HA2 0.469 4.428 3.960 -0.002 0.000 0.290 182 G HA3 0.469 4.428 3.960 -0.002 0.000 0.290 182 G C -1.515 172.974 174.900 -0.686 0.000 1.432 182 G CA -0.302 44.038 45.100 -1.267 0.000 0.807 182 G HN 0.213 nan 8.290 nan 0.000 0.485 183 G N -0.300 108.146 108.800 -0.591 0.000 2.590 183 G HA2 0.578 4.537 3.960 -0.002 0.000 0.310 183 G HA3 0.578 4.537 3.960 -0.002 0.000 0.310 183 G C -1.066 173.574 174.900 -0.432 0.000 1.347 183 G CA -0.596 44.333 45.100 -0.285 0.000 0.963 183 G HN 0.547 nan 8.290 nan 0.000 0.494 184 K N 1.709 121.908 120.400 -0.336 0.000 2.307 184 K HA 0.584 4.902 4.320 -0.002 0.000 0.263 184 K C -0.027 176.430 176.600 -0.237 0.000 0.973 184 K CA -0.646 55.441 56.287 -0.334 0.000 0.846 184 K CB 1.586 33.975 32.500 -0.186 0.000 1.100 184 K HN 0.465 nan 8.250 nan 0.000 0.438 185 V N 1.626 121.393 119.914 -0.244 0.000 2.732 185 V HA 0.697 4.815 4.120 -0.002 0.000 0.310 185 V C -2.544 173.580 176.094 0.049 0.000 1.053 185 V CA -2.442 59.769 62.300 -0.149 0.000 0.957 185 V CB 1.254 32.930 31.823 -0.245 0.000 1.018 185 V HN 0.711 nan 8.190 nan 0.000 0.452 186 P HA 0.312 nan 4.420 nan 0.000 0.292 186 P C -0.654 176.707 177.300 0.101 0.000 1.287 186 P CA -0.455 62.748 63.100 0.171 0.000 0.800 186 P CB 1.679 33.521 31.700 0.237 0.000 0.945 187 L N 7.512 128.798 121.223 0.104 0.000 2.462 187 L HA 0.129 4.468 4.340 -0.002 0.000 0.272 187 L C -1.289 175.455 176.870 -0.211 0.000 1.166 187 L CA -1.368 53.487 54.840 0.025 0.000 0.880 187 L CB 0.091 42.267 42.059 0.193 0.000 1.142 187 L HN 0.287 nan 8.230 nan 0.000 0.473 188 P HA -0.075 nan 4.420 nan 0.000 0.218 188 P C -0.337 176.369 177.300 -0.991 0.000 1.152 188 P CA 1.103 63.626 63.100 -0.963 0.000 0.826 188 P CB 0.158 30.916 31.700 -1.572 0.000 0.790 189 F N 0.409 120.340 119.950 -0.032 0.000 2.532 189 F HA 0.335 4.861 4.527 -0.002 0.000 0.321 189 F C 1.194 176.975 175.800 -0.032 0.000 1.089 189 F CA -1.306 56.688 58.000 -0.011 0.000 0.926 189 F CB 0.496 39.502 39.000 0.010 0.000 1.168 189 F HN 0.044 nan 8.300 nan 0.000 0.459 190 C N 1.150 120.489 119.300 0.065 0.000 2.347 190 C HA 0.512 4.970 4.460 -0.002 0.000 0.366 190 C C -1.466 173.295 174.990 -0.382 0.000 1.241 190 C CA -1.643 57.279 59.018 -0.159 0.000 2.360 190 C CB 1.468 29.114 27.740 -0.156 0.000 2.290 190 C HN 0.693 nan 8.230 nan 0.000 0.587 191 P HA -0.092 nan 4.420 nan 0.000 0.218 191 P C 0.954 178.051 177.300 -0.337 0.000 1.148 191 P CA 1.637 64.200 63.100 -0.894 0.000 0.822 191 P CB -0.083 31.176 31.700 -0.734 0.000 0.784 192 D N -0.863 119.387 120.400 -0.249 0.000 2.378 192 D HA -0.106 4.533 4.640 -0.002 0.000 0.222 192 D C 0.614 176.865 176.300 -0.083 0.000 0.980 192 D CA 0.971 54.880 54.000 -0.151 0.000 0.907 192 D CB -0.365 40.324 40.800 -0.184 0.000 0.899 192 D HN 0.215 nan 8.370 nan 0.000 0.527 193 D N -0.165 120.193 120.400 -0.069 0.000 2.328 193 D HA 0.191 4.830 4.640 -0.002 0.000 0.226 193 D C 1.339 177.645 176.300 0.011 0.000 1.066 193 D CA 0.306 54.290 54.000 -0.026 0.000 0.861 193 D CB 0.320 41.111 40.800 -0.015 0.000 0.912 193 D HN 0.163 nan 8.370 nan 0.000 0.521 194 G N 0.528 109.348 108.800 0.034 0.000 2.598 194 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.269 194 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.269 194 G C 0.679 175.659 174.900 0.134 0.000 1.289 194 G CA 0.361 45.528 45.100 0.112 0.000 0.926 194 G HN 0.368 nan 8.290 nan 0.000 0.567 195 H N 0.068 119.187 119.070 0.082 0.000 2.456 195 H HA 0.032 4.587 4.556 -0.002 0.000 0.296 195 H C 2.369 177.723 175.328 0.044 0.000 1.079 195 H CA 1.896 57.984 56.048 0.067 0.000 1.322 195 H CB 0.021 29.805 29.762 0.035 0.000 1.388 195 H HN 0.659 nan 8.280 nan 0.000 0.538 196 E N 0.153 120.429 120.200 0.126 0.000 2.047 196 E HA -0.132 4.216 4.350 -0.002 0.000 0.191 196 E C 2.560 179.144 176.600 -0.028 0.000 0.987 196 E CA 0.977 57.394 56.400 0.029 0.000 0.799 196 E CB -0.295 29.394 29.700 -0.019 0.000 0.752 196 E HN 0.523 nan 8.360 nan 0.000 0.449 197 G N 1.624 110.405 108.800 -0.032 0.000 2.422 197 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.218 197 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.218 197 G C 1.572 176.565 174.900 0.156 0.000 1.146 197 G CA 0.736 45.803 45.100 -0.056 0.000 0.769 197 G HN 0.331 nan 8.290 nan 0.000 0.547 198 L N -0.170 121.168 121.223 0.192 0.000 2.056 198 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 198 L C 3.117 180.068 176.870 0.135 0.000 1.078 198 L CA 1.088 56.035 54.840 0.179 0.000 0.749 198 L CB -0.173 41.886 42.059 -0.001 0.000 0.901 198 L HN 0.124 nan 8.230 nan 0.000 0.433 199 R N -0.159 120.402 120.500 0.101 0.000 2.081 199 R HA -0.181 4.157 4.340 -0.002 0.000 0.235 199 R C 2.272 178.646 176.300 0.124 0.000 1.131 199 R CA 1.655 57.812 56.100 0.095 0.000 0.960 199 R CB -0.207 30.135 30.300 0.070 0.000 0.856 199 R HN 0.392 nan 8.270 nan 0.000 0.436 200 K N 0.130 120.597 120.400 0.111 0.000 2.097 200 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 200 K C 1.846 178.668 176.600 0.370 0.000 1.050 200 K CA 1.083 57.473 56.287 0.172 0.000 0.938 200 K CB -0.067 32.391 32.500 -0.069 0.000 0.718 200 K HN 0.110 nan 8.250 nan 0.000 0.442 201 N N 0.595 119.538 118.700 0.406 0.000 2.120 201 N HA -0.128 4.610 4.740 -0.002 0.000 0.188 201 N C 1.843 177.581 175.510 0.380 0.000 1.024 201 N CA 1.043 54.345 53.050 0.421 0.000 0.852 201 N CB -0.290 38.436 38.487 0.399 0.000 1.003 201 N HN -0.056 nan 8.380 nan 0.000 0.424 202 V N 1.423 121.501 119.914 0.275 0.000 2.295 202 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 202 V C 2.406 178.616 176.094 0.193 0.000 1.049 202 V CA 1.702 64.132 62.300 0.217 0.000 1.024 202 V CB -0.529 31.381 31.823 0.145 0.000 0.648 202 V HN 0.263 nan 8.190 nan 0.000 0.447 203 E N 0.286 120.599 120.200 0.188 0.000 2.110 203 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 203 E C 1.893 178.584 176.600 0.152 0.000 0.988 203 E CA 1.564 58.050 56.400 0.143 0.000 0.804 203 E CB -0.530 29.250 29.700 0.134 0.000 0.745 203 E HN 0.534 nan 8.360 nan 0.000 0.458 204 F N 0.622 120.622 119.950 0.083 0.000 2.095 204 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 204 F C 1.854 177.660 175.800 0.011 0.000 1.104 204 F CA 1.634 59.656 58.000 0.037 0.000 1.232 204 F CB -0.297 38.772 39.000 0.116 0.000 0.987 204 F HN 0.057 nan 8.300 nan 0.000 0.475 205 L N -0.063 121.228 121.223 0.113 0.000 2.093 205 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 205 L C 2.730 179.572 176.870 -0.047 0.000 1.085 205 L CA 1.301 56.145 54.840 0.007 0.000 0.755 205 L CB -0.743 41.395 42.059 0.133 0.000 0.904 205 L HN 0.125 nan 8.230 nan 0.000 0.435 206 R N 1.023 121.518 120.500 -0.008 0.000 2.081 206 R HA -0.218 4.120 4.340 -0.002 0.000 0.235 206 R C 2.322 178.576 176.300 -0.077 0.000 1.131 206 R CA 1.687 57.776 56.100 -0.019 0.000 0.960 206 R CB -0.076 30.232 30.300 0.013 0.000 0.856 206 R HN 0.237 nan 8.270 nan 0.000 0.436 207 K N -0.580 119.728 120.400 -0.153 0.000 2.057 207 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 207 K C 1.799 178.246 176.600 -0.255 0.000 1.049 207 K CA 1.941 58.094 56.287 -0.223 0.000 0.931 207 K CB -0.141 32.169 32.500 -0.316 0.000 0.714 207 K HN 0.415 nan 8.250 nan 0.000 0.440 208 H N -0.995 117.920 119.070 -0.258 0.000 2.357 208 H HA -0.076 4.478 4.556 -0.002 0.000 0.301 208 H C 2.148 177.382 175.328 -0.158 0.000 1.082 208 H CA 1.387 57.282 56.048 -0.255 0.000 1.342 208 H CB 0.121 29.662 29.762 -0.368 0.000 1.389 208 H HN 0.064 nan 8.280 nan 0.000 0.511 209 R N 1.571 122.065 120.500 -0.009 0.000 2.081 209 R HA -0.146 4.192 4.340 -0.002 0.000 0.235 209 R C 2.052 178.342 176.300 -0.017 0.000 1.131 209 R CA 1.878 57.970 56.100 -0.014 0.000 0.960 209 R CB -0.337 29.950 30.300 -0.021 0.000 0.856 209 R HN 0.464 nan 8.270 nan 0.000 0.436 210 E N -0.647 119.532 120.200 -0.035 0.000 2.077 210 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 210 E C 1.690 178.266 176.600 -0.040 0.000 0.989 210 E CA 1.227 57.606 56.400 -0.036 0.000 0.800 210 E CB -0.186 29.487 29.700 -0.046 0.000 0.746 210 E HN 0.452 nan 8.360 nan 0.000 0.452 211 A N 0.717 123.507 122.820 -0.051 0.000 1.898 211 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 211 A C 2.314 179.858 177.584 -0.067 0.000 1.181 211 A CA 1.693 53.695 52.037 -0.058 0.000 0.620 211 A CB -0.581 18.384 19.000 -0.057 0.000 0.819 211 A HN 0.322 nan 8.150 nan 0.000 0.442 212 V N -3.794 116.088 119.914 -0.054 0.000 3.506 212 V HA 0.525 4.644 4.120 -0.002 0.000 0.263 212 V C 1.085 177.164 176.094 -0.025 0.000 1.203 212 V CA 0.405 62.655 62.300 -0.084 0.000 1.133 212 V CB -1.308 30.491 31.823 -0.041 0.000 0.802 212 V HN 1.745 nan 8.190 nan 0.000 0.459 213 G N 1.026 109.823 108.800 -0.004 0.000 2.661 213 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.685 213 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.685 213 G C -1.483 173.437 174.900 0.032 0.000 1.298 213 G CA -0.140 44.966 45.100 0.010 0.000 0.855 213 G HN 0.283 nan 8.290 nan 0.000 0.560 214 P HA 0.070 nan 4.420 nan 0.000 0.225 214 P C 0.565 177.882 177.300 0.028 0.000 1.156 214 P CA 1.599 64.711 63.100 0.021 0.000 0.787 214 P CB 0.212 31.920 31.700 0.013 0.000 0.802 215 D N -0.943 119.489 120.400 0.052 0.000 2.301 215 D HA 0.006 4.644 4.640 -0.002 0.000 0.206 215 D C 0.564 176.913 176.300 0.082 0.000 0.979 215 D CA -0.018 54.016 54.000 0.055 0.000 0.874 215 D CB -0.583 40.252 40.800 0.058 0.000 0.968 215 D HN 0.123 nan 8.370 nan 0.000 0.510 216 F N 3.003 122.931 119.950 -0.036 0.000 2.541 216 F HA 0.179 4.705 4.527 -0.003 0.000 0.378 216 F C -2.072 173.677 175.800 -0.084 0.000 1.068 216 F CA -2.211 55.761 58.000 -0.047 0.000 1.199 216 F CB 0.508 39.469 39.000 -0.066 0.000 1.091 216 F HN -0.278 nan 8.300 nan 0.000 0.555 217 P HA 0.173 nan 4.420 nan 0.000 0.267 217 P C -0.363 176.503 177.300 -0.722 0.000 1.209 217 P CA 0.529 63.290 63.100 -0.566 0.000 0.763 217 P CB 0.540 32.005 31.700 -0.392 0.000 0.816 221 D N 2.668 123.132 120.400 0.107 0.000 2.249 221 D HA 0.352 4.990 4.640 -0.002 0.000 0.246 221 D C 0.337 176.822 176.300 0.309 0.000 1.114 221 D CA -0.145 54.013 54.000 0.263 0.000 0.854 221 D CB 1.983 42.952 40.800 0.281 0.000 1.132 221 D HN 0.693 nan 8.370 nan 0.000 0.461 222 C N 3.906 123.430 119.300 0.374 0.000 3.038 222 C HA 0.140 4.599 4.460 -0.002 0.000 0.279 222 C C 0.442 175.646 174.990 0.358 0.000 1.276 222 C CA -0.622 58.610 59.018 0.356 0.000 1.697 222 C CB -2.040 25.932 27.740 0.388 0.000 2.032 222 C HN 0.788 nan 8.230 nan 0.000 0.636 226 L N 1.937 123.153 121.223 -0.013 0.000 2.805 226 L HA 0.740 5.079 4.340 -0.002 0.000 0.242 226 L C 0.110 176.950 176.870 -0.051 0.000 1.180 226 L CA -1.041 53.783 54.840 -0.027 0.000 1.001 226 L CB 0.253 42.389 42.059 0.130 0.000 1.864 226 L HN 0.502 nan 8.230 nan 0.000 0.551 227 N N -3.054 115.635 118.700 -0.017 0.000 2.853 227 N HA 0.307 5.045 4.740 -0.002 0.000 0.258 227 N C -0.012 175.466 175.510 -0.054 0.000 1.444 227 N CA -0.897 52.118 53.050 -0.058 0.000 0.837 227 N CB 1.155 39.608 38.487 -0.057 0.000 1.489 227 N HN 0.119 nan 8.380 nan 0.000 0.529 228 V N 0.238 120.087 119.914 -0.109 0.000 2.252 228 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 228 V C 2.074 178.122 176.094 -0.077 0.000 1.056 228 V CA 2.542 64.762 62.300 -0.134 0.000 1.022 228 V CB -1.040 30.694 31.823 -0.148 0.000 0.641 228 V HN 0.788 nan 8.190 nan 0.000 0.445 229 S N -1.509 114.168 115.700 -0.039 0.000 2.356 229 S HA -0.242 4.227 4.470 -0.002 0.000 0.223 229 S C 1.857 176.453 174.600 -0.007 0.000 1.032 229 S CA 2.010 60.196 58.200 -0.023 0.000 1.005 229 S CB -0.493 62.703 63.200 -0.006 0.000 0.867 229 S HN 0.663 nan 8.310 nan 0.000 0.449 230 Y N 2.426 122.677 120.300 -0.082 0.000 2.181 230 Y HA -0.188 4.360 4.550 -0.002 0.000 0.288 230 Y C 2.650 178.501 175.900 -0.082 0.000 1.146 230 Y CA 1.791 59.843 58.100 -0.081 0.000 1.164 230 Y CB -0.846 37.572 38.460 -0.070 0.000 0.982 230 Y HN 0.177 nan 8.280 nan 0.000 0.515 231 T N 1.067 115.643 114.554 0.038 0.000 2.684 231 T HA -0.223 4.125 4.350 -0.002 0.000 0.267 231 T C 1.984 176.591 174.700 -0.155 0.000 1.036 231 T CA 2.041 64.102 62.100 -0.064 0.000 1.148 231 T CB -0.482 68.359 68.868 -0.044 0.000 0.863 231 T HN 0.339 nan 8.240 nan 0.000 0.436 232 I N 0.759 121.287 120.570 -0.071 0.000 2.226 232 I HA -0.185 3.983 4.170 -0.002 0.000 0.245 232 I C 2.746 178.891 176.117 0.045 0.000 1.100 232 I CA 1.493 62.829 61.300 0.061 0.000 1.374 232 I CB -0.332 37.658 38.000 -0.016 0.000 1.057 232 I HN 0.367 nan 8.210 nan 0.000 0.413 233 E N 0.994 121.120 120.200 -0.123 0.000 2.072 233 E HA -0.249 4.099 4.350 -0.002 0.000 0.190 233 E C 2.222 178.675 176.600 -0.245 0.000 0.982 233 E CA 0.907 57.207 56.400 -0.168 0.000 0.803 233 E CB 0.028 29.584 29.700 -0.240 0.000 0.755 233 E HN 0.300 nan 8.360 nan 0.000 0.453 234 L N 0.484 121.462 121.223 -0.409 0.000 2.017 234 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 234 L C 2.243 178.899 176.870 -0.357 0.000 1.073 234 L CA 1.398 56.007 54.840 -0.385 0.000 0.745 234 L CB -0.527 41.273 42.059 -0.431 0.000 0.894 234 L HN 0.057 nan 8.230 nan 0.000 0.432 235 V N 0.059 119.629 119.914 -0.573 0.000 2.343 235 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 235 V C 2.680 178.562 176.094 -0.353 0.000 1.051 235 V CA 2.159 64.028 62.300 -0.719 0.000 1.036 235 V CB -0.743 30.459 31.823 -1.036 0.000 0.654 235 V HN 0.546 nan 8.190 nan 0.000 0.451 236 K N 0.331 120.624 120.400 -0.178 0.000 2.057 236 K HA -0.176 4.142 4.320 -0.002 0.000 0.207 236 K C 2.093 178.702 176.600 0.015 0.000 1.049 236 K CA 1.617 57.931 56.287 0.045 0.000 0.931 236 K CB -0.323 32.261 32.500 0.141 0.000 0.714 236 K HN 0.440 nan 8.250 nan 0.000 0.440 237 A N 0.035 122.844 122.820 -0.018 0.000 2.121 237 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 237 A C 1.762 179.381 177.584 0.058 0.000 1.154 237 A CA 1.242 53.288 52.037 0.015 0.000 0.679 237 A CB -0.340 18.656 19.000 -0.006 0.000 0.795 237 A HN 0.516 nan 8.150 nan 0.000 0.458 238 C N -0.551 118.798 119.300 0.082 0.000 2.884 238 C HA 0.368 4.826 4.460 -0.002 0.000 0.287 238 C C 2.083 177.159 174.990 0.142 0.000 1.310 238 C CA -0.539 58.576 59.018 0.162 0.000 1.725 238 C CB -1.536 26.415 27.740 0.351 0.000 2.060 238 C HN 0.615 nan 8.230 nan 0.000 0.618 239 L N 2.124 123.401 121.223 0.091 0.000 2.043 239 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 239 L C 2.353 179.267 176.870 0.073 0.000 1.075 239 L CA 2.068 56.958 54.840 0.082 0.000 0.752 239 L CB -0.516 41.586 42.059 0.072 0.000 0.891 239 L HN 0.481 nan 8.230 nan 0.000 0.432 240 D N -0.247 120.190 120.400 0.063 0.000 2.371 240 D HA -0.131 4.508 4.640 -0.002 0.000 0.221 240 D C 1.841 178.165 176.300 0.040 0.000 0.986 240 D CA 0.698 54.727 54.000 0.047 0.000 0.899 240 D CB -0.337 40.487 40.800 0.040 0.000 0.902 240 D HN 0.347 nan 8.370 nan 0.000 0.530 241 L N -0.342 120.912 121.223 0.051 0.000 2.558 241 L HA 0.135 4.474 4.340 -0.002 0.000 0.225 241 L C -0.012 176.860 176.870 0.003 0.000 1.128 241 L CA -0.036 54.821 54.840 0.029 0.000 0.868 241 L CB -0.940 41.144 42.059 0.043 0.000 1.006 241 L HN -0.035 nan 8.230 nan 0.000 0.454 242 N N 1.061 119.773 118.700 0.020 0.000 2.705 242 N HA -0.174 4.564 4.740 -0.002 0.000 0.255 242 N C -0.220 175.257 175.510 -0.055 0.000 1.008 242 N CA -0.260 52.789 53.050 -0.001 0.000 0.742 242 N CB -0.732 37.750 38.487 -0.009 0.000 0.906 242 N HN 0.138 nan 8.380 nan 0.000 0.541 243 I N 1.152 121.684 120.570 -0.063 0.000 2.683 243 I HA -0.078 4.091 4.170 -0.002 0.000 0.286 243 I C 1.931 177.918 176.117 -0.216 0.000 1.175 243 I CA 0.645 61.802 61.300 -0.239 0.000 1.429 243 I CB 0.381 38.123 38.000 -0.429 0.000 1.371 243 I HN 0.378 nan 8.210 nan 0.000 0.569 244 N N 5.342 123.857 118.700 -0.308 0.000 2.058 244 N HA -0.121 4.618 4.740 -0.002 0.000 0.191 244 N C -0.274 175.214 175.510 -0.037 0.000 1.037 244 N CA 1.221 54.156 53.050 -0.191 0.000 0.848 244 N CB 0.310 38.603 38.487 -0.322 0.000 1.021 244 N HN 0.697 nan 8.380 nan 0.000 0.422 245 W N -1.003 120.114 121.300 -0.305 0.000 3.146 245 W HA 0.489 5.147 4.660 -0.003 0.000 0.319 245 W C -2.464 173.831 176.519 -0.375 0.000 1.258 245 W CA -1.432 55.759 57.345 -0.257 0.000 1.189 245 W CB -0.366 29.018 29.460 -0.126 0.000 1.412 245 W HN -0.157 nan 8.180 nan 0.000 0.567 246 W N 2.913 124.325 121.300 0.186 0.000 2.376 246 W HA 0.533 5.192 4.660 -0.003 0.000 0.312 246 W C -0.109 176.685 176.519 0.460 0.000 1.060 246 W CA -0.615 56.876 57.345 0.244 0.000 1.221 246 W CB 1.755 31.309 29.460 0.158 0.000 1.281 246 W HN 0.459 nan 8.180 nan 0.000 0.456 247 E N 1.957 122.534 120.200 0.628 0.000 2.191 247 E HA 0.109 4.457 4.350 -0.002 0.000 0.278 247 E C 0.118 177.008 176.600 0.482 0.000 0.972 247 E CA -0.443 56.280 56.400 0.538 0.000 0.804 247 E CB 0.837 30.869 29.700 0.554 0.000 1.110 247 E HN 0.577 nan 8.360 nan 0.000 0.394 248 E N 2.788 123.247 120.200 0.432 0.000 2.199 248 E HA -0.317 4.031 4.350 -0.002 0.000 0.208 248 E C 0.155 176.993 176.600 0.396 0.000 1.310 248 E CA 0.100 56.742 56.400 0.403 0.000 0.709 248 E CB -1.213 28.689 29.700 0.337 0.000 1.127 248 E HN 0.690 nan 8.360 nan 0.000 0.354 249 C N -0.215 119.380 119.300 0.491 0.000 2.425 249 C HA -0.040 4.418 4.460 -0.002 0.000 0.277 249 C C 1.383 176.467 174.990 0.157 0.000 1.280 249 C CA 0.369 59.599 59.018 0.353 0.000 1.744 249 C CB -0.509 27.456 27.740 0.376 0.000 1.989 249 C HN 0.376 nan 8.230 nan 0.000 0.491 250 L N 0.026 121.310 121.223 0.102 0.000 2.332 250 L HA 0.366 4.705 4.340 -0.002 0.000 0.269 250 L C 0.521 177.397 176.870 0.010 0.000 1.016 250 L CA -0.136 54.672 54.840 -0.053 0.000 0.809 250 L CB 0.723 42.601 42.059 -0.303 0.000 1.280 250 L HN 0.007 nan 8.230 nan 0.000 0.447 251 S N 0.388 116.059 115.700 -0.048 0.000 2.568 251 S HA 0.139 4.607 4.470 -0.002 0.000 0.282 251 S C -1.728 172.874 174.600 0.004 0.000 1.338 251 S CA -0.821 57.349 58.200 -0.050 0.000 1.045 251 S CB 0.826 63.982 63.200 -0.073 0.000 0.873 251 S HN 0.379 nan 8.310 nan 0.000 0.516 252 P HA 0.003 nan 4.420 nan 0.000 0.225 252 P C 0.358 177.684 177.300 0.044 0.000 1.148 252 P CA 0.722 63.858 63.100 0.061 0.000 0.779 252 P CB 0.079 31.827 31.700 0.080 0.000 0.780 253 D N -1.197 119.213 120.400 0.016 0.000 2.363 253 D HA -0.070 4.569 4.640 -0.002 0.000 0.220 253 D C 0.387 176.687 176.300 -0.000 0.000 0.994 253 D CA 1.052 55.057 54.000 0.010 0.000 0.890 253 D CB -0.062 40.734 40.800 -0.006 0.000 0.906 253 D HN 0.178 nan 8.370 nan 0.000 0.530 254 D N -0.667 119.728 120.400 -0.009 0.000 2.963 254 D HA 0.085 4.723 4.640 -0.002 0.000 0.361 254 D C 0.774 177.057 176.300 -0.027 0.000 1.317 254 D CA -0.066 53.913 54.000 -0.036 0.000 0.832 254 D CB 0.151 40.901 40.800 -0.083 0.000 1.135 254 D HN -0.301 nan 8.370 nan 0.000 0.476 255 T N -0.554 114.043 114.554 0.071 0.000 2.962 255 T HA -0.111 4.237 4.350 -0.002 0.000 0.270 255 T C 1.162 175.965 174.700 0.171 0.000 1.088 255 T CA 0.791 63.026 62.100 0.225 0.000 1.127 255 T CB 0.051 69.035 68.868 0.194 0.000 0.883 255 T HN 0.264 nan 8.240 nan 0.000 0.493 256 D N 1.223 121.654 120.400 0.052 0.000 2.218 256 D HA -0.052 4.587 4.640 -0.002 0.000 0.204 256 D C 2.291 178.576 176.300 -0.025 0.000 0.976 256 D CA 0.917 54.931 54.000 0.023 0.000 0.853 256 D CB -0.567 40.233 40.800 -0.001 0.000 0.939 256 D HN 0.498 nan 8.370 nan 0.000 0.481 257 G N -0.150 108.578 108.800 -0.120 0.000 2.470 257 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 257 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 257 G C 1.232 175.948 174.900 -0.306 0.000 1.121 257 G CA -0.013 44.946 45.100 -0.235 0.000 0.766 257 G HN 0.189 nan 8.290 nan 0.000 0.553 258 F N 1.576 121.470 119.950 -0.093 0.000 2.365 258 F HA 0.106 4.631 4.527 -0.003 0.000 0.300 258 F C 2.812 178.539 175.800 -0.122 0.000 1.090 258 F CA 0.478 58.394 58.000 -0.140 0.000 1.408 258 F CB -0.121 38.826 39.000 -0.089 0.000 1.060 258 F HN 0.235 nan 8.300 nan 0.000 0.534 259 A N 0.062 122.915 122.820 0.055 0.000 1.930 259 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 259 A C 2.213 179.782 177.584 -0.024 0.000 1.175 259 A CA 1.323 53.374 52.037 0.023 0.000 0.627 259 A CB -0.889 18.118 19.000 0.012 0.000 0.815 259 A HN 0.390 nan 8.150 nan 0.000 0.443 260 L N -0.771 120.411 121.223 -0.068 0.000 2.109 260 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 260 L C 2.405 179.202 176.870 -0.121 0.000 1.086 260 L CA 0.871 55.656 54.840 -0.091 0.000 0.760 260 L CB -0.464 41.530 42.059 -0.108 0.000 0.910 260 L HN 0.331 nan 8.230 nan 0.000 0.437 261 I N -0.298 120.164 120.570 -0.179 0.000 2.226 261 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 261 I C 2.506 178.534 176.117 -0.148 0.000 1.100 261 I CA 1.076 62.225 61.300 -0.252 0.000 1.374 261 I CB -0.247 37.438 38.000 -0.525 0.000 1.057 261 I HN 0.192 nan 8.210 nan 0.000 0.413 262 K N 0.577 120.938 120.400 -0.066 0.000 2.211 262 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 262 K C 2.074 178.698 176.600 0.039 0.000 1.050 262 K CA 0.892 57.215 56.287 0.060 0.000 0.945 262 K CB -0.369 32.186 32.500 0.092 0.000 0.732 262 K HN 0.314 nan 8.250 nan 0.000 0.451 263 R N 0.594 121.085 120.500 -0.015 0.000 2.096 263 R HA -0.076 4.262 4.340 -0.002 0.000 0.235 263 R C 1.965 178.225 176.300 -0.066 0.000 1.127 263 R CA 1.372 57.455 56.100 -0.028 0.000 0.968 263 R CB -0.026 30.249 30.300 -0.041 0.000 0.861 263 R HN 0.115 nan 8.270 nan 0.000 0.440 264 A N -0.248 122.496 122.820 -0.128 0.000 1.903 264 A HA -0.005 4.314 4.320 -0.002 0.000 0.213 264 A C 0.466 177.804 177.584 -0.410 0.000 1.185 264 A CA 0.703 52.560 52.037 -0.299 0.000 0.628 264 A CB 0.064 18.822 19.000 -0.403 0.000 0.830 264 A HN 0.393 nan 8.150 nan 0.000 0.446 265 H N -0.683 118.436 119.070 0.082 0.000 2.336 265 H HA 0.212 4.767 4.556 -0.002 0.000 0.230 265 H C -2.105 173.357 175.328 0.222 0.000 1.426 265 H CA -1.505 54.644 56.048 0.168 0.000 1.359 265 H CB 0.499 30.426 29.762 0.275 0.000 1.555 265 H HN 0.389 nan 8.280 nan 0.000 0.512 266 P HA -0.096 nan 4.420 nan 0.000 0.226 266 P C 1.282 178.693 177.300 0.185 0.000 1.153 266 P CA 1.014 64.225 63.100 0.184 0.000 0.777 266 P CB 0.070 31.835 31.700 0.107 0.000 0.794 267 T N -3.706 110.960 114.554 0.187 0.000 3.122 267 T HA 0.234 4.582 4.350 -0.002 0.000 0.250 267 T C 0.496 175.284 174.700 0.146 0.000 1.067 267 T CA -0.275 61.912 62.100 0.145 0.000 0.966 267 T CB -0.466 68.472 68.868 0.117 0.000 1.002 267 T HN -0.209 nan 8.240 nan 0.000 0.542 268 V N 1.687 121.718 119.914 0.196 0.000 2.547 268 V HA 0.418 4.537 4.120 -0.002 0.000 0.299 268 V C -0.032 176.055 176.094 -0.011 0.000 1.040 268 V CA -1.253 61.098 62.300 0.084 0.000 0.913 268 V CB 1.913 33.756 31.823 0.033 0.000 0.992 268 V HN 0.289 nan 8.190 nan 0.000 0.449 269 K N 3.496 123.842 120.400 -0.090 0.000 2.205 269 K HA 0.585 4.903 4.320 -0.002 0.000 0.279 269 K C -1.391 175.023 176.600 -0.311 0.000 1.027 269 K CA -0.025 56.228 56.287 -0.055 0.000 0.932 269 K CB 0.892 33.447 32.500 0.091 0.000 1.032 269 K HN 0.418 nan 8.250 nan 0.000 0.466 270 F N 0.241 120.290 119.950 0.164 0.000 2.551 270 F HA 0.324 4.850 4.527 -0.003 0.000 0.316 270 F C 0.558 176.287 175.800 -0.118 0.000 1.089 270 F CA -0.644 57.441 58.000 0.142 0.000 0.915 270 F CB 2.285 41.384 39.000 0.164 0.000 1.186 270 F HN 0.522 nan 8.300 nan 0.000 0.456 271 T N -1.460 113.119 114.554 0.041 0.000 2.865 271 T HA 0.874 5.223 4.350 -0.002 0.000 0.294 271 T C -0.706 173.966 174.700 -0.046 0.000 1.119 271 T CA -0.620 61.386 62.100 -0.157 0.000 1.007 271 T CB 2.156 70.790 68.868 -0.390 0.000 1.225 271 T HN 0.863 nan 8.240 nan 0.000 0.515 272 T N -1.927 112.596 114.554 -0.050 0.000 2.652 272 T HA 0.568 4.916 4.350 -0.002 0.000 0.303 272 T C 0.345 175.095 174.700 0.082 0.000 1.738 272 T CA 0.574 62.713 62.100 0.065 0.000 0.969 272 T CB 0.596 69.504 68.868 0.067 0.000 1.778 272 T HN 2.252 nan 8.240 nan 0.000 0.494 273 G N 0.898 109.768 108.800 0.117 0.000 2.367 273 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.181 273 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.181 273 G C 0.723 175.707 174.900 0.141 0.000 1.000 273 G CA 1.149 46.344 45.100 0.158 0.000 0.693 273 G HN 1.059 nan 8.290 nan 0.000 0.480 274 E N 0.163 120.390 120.200 0.045 0.000 2.265 274 E HA -0.099 4.249 4.350 -0.002 0.000 0.196 274 E C 1.171 177.617 176.600 -0.258 0.000 0.996 274 E CA 1.311 57.621 56.400 -0.150 0.000 0.832 274 E CB -0.327 29.168 29.700 -0.342 0.000 0.756 274 E HN 0.670 nan 8.360 nan 0.000 0.491 275 H N -0.185 118.909 119.070 0.041 0.000 2.472 275 H HA 0.344 4.898 4.556 -0.003 0.000 0.287 275 H C -0.737 174.399 175.328 -0.321 0.000 1.112 275 H CA -0.399 55.612 56.048 -0.062 0.000 1.021 275 H CB 0.499 30.283 29.762 0.036 0.000 1.635 275 H HN 0.050 nan 8.280 nan 0.000 0.559 276 E N 0.597 120.533 120.200 -0.440 0.000 2.263 276 E HA 0.389 4.737 4.350 -0.002 0.000 0.264 276 E C -1.413 174.762 176.600 -0.710 0.000 0.923 276 E CA -0.955 55.109 56.400 -0.561 0.000 0.802 276 E CB 1.087 30.289 29.700 -0.831 0.000 1.228 276 E HN 0.180 nan 8.360 nan 0.000 0.417 277 Y N 1.040 121.334 120.300 -0.009 0.000 2.553 277 Y HA 0.481 5.030 4.550 -0.002 0.000 0.347 277 Y C 0.077 176.141 175.900 0.273 0.000 1.019 277 Y CA -0.448 57.808 58.100 0.260 0.000 1.032 277 Y CB 1.959 40.586 38.460 0.278 0.000 1.284 277 Y HN 0.779 nan 8.280 nan 0.000 0.466 278 S N 0.567 116.568 115.700 0.503 0.000 3.662 278 S HA -0.231 4.238 4.470 -0.002 0.000 0.787 278 S C 0.729 175.469 174.600 0.234 0.000 1.315 278 S CA 0.497 58.878 58.200 0.301 0.000 1.186 278 S CB -0.328 63.048 63.200 0.293 0.000 0.500 278 S HN 1.095 nan 8.310 nan 0.000 0.528 279 R N 0.627 121.090 120.500 -0.062 0.000 2.148 279 R HA -0.063 4.276 4.340 -0.002 0.000 0.227 279 R C 1.673 177.886 176.300 -0.144 0.000 1.103 279 R CA 1.970 57.977 56.100 -0.155 0.000 0.983 279 R CB -0.742 29.328 30.300 -0.384 0.000 0.874 279 R HN 0.778 nan 8.270 nan 0.000 0.451 280 Y N 1.370 121.729 120.300 0.099 0.000 2.314 280 Y HA 0.130 4.678 4.550 -0.003 0.000 0.293 280 Y C 2.769 178.718 175.900 0.081 0.000 1.129 280 Y CA 1.181 59.336 58.100 0.092 0.000 1.201 280 Y CB -0.596 37.925 38.460 0.102 0.000 0.999 280 Y HN 0.231 nan 8.280 nan 0.000 0.541 281 G N -0.954 107.972 108.800 0.211 0.000 2.394 281 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 281 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 281 G C 1.288 176.104 174.900 -0.140 0.000 1.165 281 G CA 0.467 45.585 45.100 0.029 0.000 0.784 281 G HN 0.314 nan 8.290 nan 0.000 0.535 282 F N 1.578 121.557 119.950 0.048 0.000 2.407 282 F HA 0.074 4.599 4.527 -0.003 0.000 0.299 282 F C 2.788 178.585 175.800 -0.005 0.000 1.097 282 F CA 1.077 59.080 58.000 0.004 0.000 1.422 282 F CB -0.030 38.951 39.000 -0.032 0.000 1.067 282 F HN 0.121 nan 8.300 nan 0.000 0.539 283 R N 0.470 121.052 120.500 0.136 0.000 2.127 283 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 283 R C 1.766 178.090 176.300 0.040 0.000 1.134 283 R CA 1.274 57.422 56.100 0.080 0.000 0.975 283 R CB -0.486 29.860 30.300 0.077 0.000 0.865 283 R HN 0.051 nan 8.270 nan 0.000 0.447 284 K N 0.696 121.118 120.400 0.037 0.000 2.148 284 K HA -0.038 4.280 4.320 -0.002 0.000 0.204 284 K C 1.959 178.559 176.600 0.000 0.000 1.050 284 K CA 0.796 57.092 56.287 0.015 0.000 0.942 284 K CB -0.151 32.360 32.500 0.018 0.000 0.724 284 K HN 0.200 nan 8.250 nan 0.000 0.446 285 L N 0.150 121.374 121.223 0.001 0.000 2.291 285 L HA -0.081 4.258 4.340 -0.002 0.000 0.214 285 L C 2.135 178.994 176.870 -0.019 0.000 1.120 285 L CA 0.895 55.733 54.840 -0.003 0.000 0.799 285 L CB -0.383 41.689 42.059 0.022 0.000 0.925 285 L HN -0.162 nan 8.230 nan 0.000 0.446 286 V N -1.463 118.437 119.914 -0.022 0.000 2.725 286 V HA -0.045 4.073 4.120 -0.002 0.000 0.247 286 V C 0.874 176.852 176.094 -0.193 0.000 1.058 286 V CA 0.185 62.429 62.300 -0.094 0.000 1.080 286 V CB -0.364 31.411 31.823 -0.079 0.000 0.713 286 V HN 0.359 nan 8.190 nan 0.000 0.465 287 E N 0.500 120.611 120.200 -0.149 0.000 2.465 287 E HA 0.301 4.650 4.350 -0.002 0.000 0.260 287 E C 1.295 177.831 176.600 -0.107 0.000 0.980 287 E CA 0.794 57.100 56.400 -0.156 0.000 0.927 287 E CB 0.318 29.973 29.700 -0.075 0.000 0.934 287 E HN 0.423 nan 8.360 nan 0.000 0.459 288 G N 3.652 112.383 108.800 -0.116 0.000 2.253 288 G HA2 -0.442 3.517 3.960 -0.002 0.000 0.251 288 G HA3 -0.442 3.517 3.960 -0.002 0.000 0.251 288 G C 0.751 175.621 174.900 -0.049 0.000 0.998 288 G CA 0.231 45.297 45.100 -0.056 0.000 0.621 288 G HN 0.623 nan 8.290 nan 0.000 0.524 289 R N -0.283 120.166 120.500 -0.085 0.000 3.333 289 R HA -0.183 4.155 4.340 -0.002 0.000 0.256 289 R C 0.824 177.120 176.300 -0.007 0.000 1.010 289 R CA 1.178 57.246 56.100 -0.053 0.000 0.680 289 R CB -1.762 28.519 30.300 -0.032 0.000 1.102 289 R HN 0.511 nan 8.270 nan 0.000 0.440 290 N N -0.202 118.494 118.700 -0.006 0.000 2.280 290 N HA 0.119 4.858 4.740 -0.002 0.000 0.192 290 N C -0.245 175.260 175.510 -0.009 0.000 1.109 290 N CA 0.472 53.542 53.050 0.033 0.000 0.855 290 N CB 0.396 38.929 38.487 0.076 0.000 0.974 290 N HN 0.320 nan 8.380 nan 0.000 0.482 291 L N 0.301 121.481 121.223 -0.071 0.000 2.356 291 L HA 0.306 4.644 4.340 -0.002 0.000 0.277 291 L C 0.273 177.097 176.870 -0.077 0.000 0.996 291 L CA -0.504 54.254 54.840 -0.137 0.000 0.822 291 L CB 2.300 44.216 42.059 -0.238 0.000 1.256 291 L HN -0.199 nan 8.230 nan 0.000 0.413 292 D N 2.780 123.143 120.400 -0.062 0.000 2.269 292 D HA 0.141 4.779 4.640 -0.002 0.000 0.208 292 D C -0.104 176.113 176.300 -0.138 0.000 0.963 292 D CA 1.219 55.178 54.000 -0.068 0.000 0.864 292 D CB 0.378 41.154 40.800 -0.040 0.000 0.936 292 D HN 0.256 nan 8.370 nan 0.000 0.505 293 I N 0.807 121.254 120.570 -0.206 0.000 2.722 293 I HA 0.268 4.436 4.170 -0.002 0.000 0.292 293 I C -1.033 174.978 176.117 -0.178 0.000 1.267 293 I CA -1.078 60.078 61.300 -0.240 0.000 1.036 293 I CB 2.545 40.288 38.000 -0.429 0.000 1.281 293 I HN -0.165 nan 8.210 nan 0.000 0.423 294 I N 2.214 122.720 120.570 -0.107 0.000 2.460 294 I HA 0.562 4.731 4.170 -0.002 0.000 0.298 294 I C -0.818 175.285 176.117 -0.022 0.000 0.989 294 I CA -0.429 60.863 61.300 -0.014 0.000 1.173 294 I CB 1.665 39.710 38.000 0.074 0.000 1.338 294 I HN 0.625 nan 8.210 nan 0.000 0.456 295 Q N 5.869 125.704 119.800 0.057 0.000 3.122 295 Q HA 0.393 4.732 4.340 -0.002 0.000 0.282 295 Q C -2.575 173.458 176.000 0.056 0.000 0.947 295 Q CA -1.755 54.075 55.803 0.045 0.000 0.812 295 Q CB 1.122 29.917 28.738 0.096 0.000 1.333 295 Q HN 0.526 nan 8.270 nan 0.000 0.430 296 P HA -0.008 nan 4.420 nan 0.000 0.274 296 P C -0.679 176.538 177.300 -0.139 0.000 1.237 296 P CA -0.099 62.957 63.100 -0.073 0.000 0.793 296 P CB 1.202 32.579 31.700 -0.539 0.000 0.977 297 D N 1.454 121.752 120.400 -0.171 0.000 2.280 297 D HA 0.149 4.788 4.640 -0.002 0.000 0.236 297 D C 0.063 176.224 176.300 -0.232 0.000 1.082 297 D CA -0.555 53.237 54.000 -0.346 0.000 0.834 297 D CB 1.658 41.858 40.800 -1.001 0.000 1.100 297 D HN -0.013 nan 8.370 nan 0.000 0.486 301 L N 0.695 122.203 121.223 0.475 0.000 2.265 301 L HA 0.436 4.775 4.340 -0.002 0.000 0.215 301 L C 1.320 178.445 176.870 0.425 0.000 1.117 301 L CA 2.746 57.848 54.840 0.437 0.000 0.782 301 L CB -0.441 41.769 42.059 0.252 0.000 0.914 301 L HN 0.215 nan 8.230 nan 0.000 0.441 302 G N -1.697 107.303 108.800 0.334 0.000 3.246 302 G HA2 0.292 4.250 3.960 -0.002 0.000 0.218 302 G HA3 0.292 4.250 3.960 -0.002 0.000 0.218 302 G C 0.510 175.531 174.900 0.203 0.000 0.978 302 G CA -0.369 44.952 45.100 0.369 0.000 0.825 302 G HN 1.211 nan 8.290 nan 0.000 0.546 303 G N -0.996 107.834 108.800 0.050 0.000 2.408 303 G HA2 0.283 4.242 3.960 -0.002 0.000 0.682 303 G HA3 0.283 4.242 3.960 -0.002 0.000 0.682 303 G C 0.406 175.223 174.900 -0.139 0.000 1.303 303 G CA -0.067 45.028 45.100 -0.007 0.000 0.966 303 G HN 1.325 nan 8.290 nan 0.000 0.560 304 L N 0.235 121.397 121.223 -0.102 0.000 2.056 304 L HA 0.113 4.451 4.340 -0.002 0.000 0.207 304 L C 2.968 179.710 176.870 -0.213 0.000 1.078 304 L CA 3.547 58.238 54.840 -0.248 0.000 0.749 304 L CB -1.056 40.766 42.059 -0.394 0.000 0.901 304 L HN 0.830 nan 8.230 nan 0.000 0.433 305 T N -0.633 113.935 114.554 0.023 0.000 2.665 305 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 305 T C 1.753 176.291 174.700 -0.270 0.000 1.035 305 T CA 1.851 63.970 62.100 0.033 0.000 1.151 305 T CB -0.238 68.700 68.868 0.116 0.000 0.862 305 T HN 0.407 nan 8.240 nan 0.000 0.438 306 E N 0.618 120.496 120.200 -0.536 0.000 2.107 306 E HA -0.034 4.314 4.350 -0.002 0.000 0.191 306 E C 1.954 178.318 176.600 -0.392 0.000 0.982 306 E CA 0.425 56.450 56.400 -0.624 0.000 0.809 306 E CB -0.452 28.738 29.700 -0.850 0.000 0.756 306 E HN 0.297 nan 8.360 nan 0.000 0.459 307 L N 0.257 121.243 121.223 -0.395 0.000 2.083 307 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 307 L C 1.923 178.581 176.870 -0.354 0.000 1.083 307 L CA 1.554 56.096 54.840 -0.498 0.000 0.752 307 L CB -0.422 41.188 42.059 -0.749 0.000 0.899 307 L HN 0.265 nan 8.230 nan 0.000 0.433 308 L N -0.818 120.286 121.223 -0.198 0.000 2.083 308 L HA -0.236 4.102 4.340 -0.002 0.000 0.209 308 L C 2.530 179.380 176.870 -0.033 0.000 1.083 308 L CA 1.448 56.296 54.840 0.013 0.000 0.752 308 L CB -0.555 41.504 42.059 -0.000 0.000 0.899 308 L HN 0.260 nan 8.230 nan 0.000 0.433 309 K N -0.650 119.681 120.400 -0.116 0.000 2.103 309 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 309 K C 2.061 178.595 176.600 -0.109 0.000 1.052 309 K CA 0.805 57.026 56.287 -0.110 0.000 0.945 309 K CB -0.070 32.337 32.500 -0.155 0.000 0.722 309 K HN 0.087 nan 8.250 nan 0.000 0.443 310 V N 1.539 121.355 119.914 -0.164 0.000 2.358 310 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 310 V C 2.342 178.372 176.094 -0.106 0.000 1.047 310 V CA 2.068 64.266 62.300 -0.171 0.000 1.035 310 V CB -0.546 31.052 31.823 -0.376 0.000 0.658 310 V HN 0.337 nan 8.190 nan 0.000 0.452 311 A N -0.141 122.647 122.820 -0.053 0.000 1.930 311 A HA -0.076 4.242 4.320 -0.002 0.000 0.217 311 A C 2.403 179.992 177.584 0.008 0.000 1.175 311 A CA 1.915 53.978 52.037 0.042 0.000 0.627 311 A CB -0.680 18.486 19.000 0.277 0.000 0.815 311 A HN 0.559 nan 8.150 nan 0.000 0.443 312 A N -0.282 122.536 122.820 -0.002 0.000 1.902 312 A HA -0.047 4.271 4.320 -0.002 0.000 0.217 312 A C 2.205 179.787 177.584 -0.002 0.000 1.181 312 A CA 1.486 53.514 52.037 -0.014 0.000 0.623 312 A CB -0.592 18.397 19.000 -0.019 0.000 0.818 312 A HN 0.647 nan 8.150 nan 0.000 0.443 313 L N -0.711 120.520 121.223 0.013 0.000 2.027 313 L HA -0.102 4.236 4.340 -0.002 0.000 0.206 313 L C 2.752 179.700 176.870 0.130 0.000 1.074 313 L CA 1.595 56.475 54.840 0.068 0.000 0.745 313 L CB -0.375 41.722 42.059 0.062 0.000 0.898 313 L HN 0.359 nan 8.230 nan 0.000 0.433 314 A N -0.110 122.758 122.820 0.081 0.000 1.933 314 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 314 A C 2.417 180.048 177.584 0.078 0.000 1.175 314 A CA 1.610 53.702 52.037 0.092 0.000 0.628 314 A CB -0.952 18.060 19.000 0.021 0.000 0.814 314 A HN 0.602 nan 8.150 nan 0.000 0.444 315 A N -0.248 122.583 122.820 0.018 0.000 2.019 315 A HA 0.193 4.511 4.320 -0.002 0.000 0.219 315 A C 2.343 179.895 177.584 -0.053 0.000 1.164 315 A CA 1.758 53.780 52.037 -0.025 0.000 0.644 315 A CB -0.777 18.195 19.000 -0.047 0.000 0.805 315 A HN 1.073 nan 8.150 nan 0.000 0.449 316 A N -2.277 120.498 122.820 -0.076 0.000 2.121 316 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 316 A C 1.379 178.677 177.584 -0.477 0.000 1.154 316 A CA 1.033 52.914 52.037 -0.259 0.000 0.679 316 A CB -0.472 18.346 19.000 -0.305 0.000 0.795 316 A HN 0.590 nan 8.150 nan 0.000 0.458 317 Y N -0.608 119.680 120.300 -0.020 0.000 2.641 317 Y HA 0.178 4.727 4.550 -0.003 0.000 0.248 317 Y C -0.018 175.868 175.900 -0.024 0.000 1.170 317 Y CA -0.801 57.289 58.100 -0.016 0.000 1.201 317 Y CB 0.435 38.889 38.460 -0.009 0.000 1.232 317 Y HN 0.297 nan 8.280 nan 0.000 0.537 318 D N -0.016 120.410 120.400 0.044 0.000 2.811 318 D HA -0.154 4.484 4.640 -0.002 0.000 0.231 318 D C -0.532 175.777 176.300 0.014 0.000 1.157 318 D CA 0.564 54.569 54.000 0.008 0.000 0.716 318 D CB -1.230 39.569 40.800 -0.002 0.000 1.077 318 D HN 0.044 nan 8.370 nan 0.000 0.428 319 V N 1.902 121.837 119.914 0.035 0.000 2.406 319 V HA 0.239 4.358 4.120 -0.002 0.000 0.272 319 V C -1.425 174.640 176.094 -0.048 0.000 1.043 319 V CA -1.096 61.205 62.300 0.001 0.000 0.915 319 V CB 1.448 33.283 31.823 0.021 0.000 0.988 319 V HN -0.018 nan 8.190 nan 0.000 0.466 320 P HA 0.171 nan 4.420 nan 0.000 0.271 320 P C -0.838 176.370 177.300 -0.155 0.000 1.218 320 P CA -0.039 62.969 63.100 -0.153 0.000 0.780 320 P CB 1.342 32.913 31.700 -0.215 0.000 0.901 321 V N 3.674 123.497 119.914 -0.151 0.000 2.378 321 V HA 0.217 4.335 4.120 -0.002 0.000 0.288 321 V C 0.230 176.253 176.094 -0.118 0.000 1.016 321 V CA -0.520 61.719 62.300 -0.101 0.000 0.840 321 V CB 1.874 33.698 31.823 0.001 0.000 0.994 321 V HN 0.262 nan 8.190 nan 0.000 0.431 322 V N 7.786 127.630 119.914 -0.116 0.000 2.327 322 V HA 0.324 4.443 4.120 -0.002 0.000 0.272 322 V C -2.091 174.019 176.094 0.028 0.000 1.019 322 V CA -1.623 60.637 62.300 -0.067 0.000 0.814 322 V CB 1.604 33.389 31.823 -0.063 0.000 1.040 322 V HN 0.697 nan 8.190 nan 0.000 0.440 323 P HA -0.056 nan 4.420 nan 0.000 0.269 323 P C -0.316 176.996 177.300 0.020 0.000 1.211 323 P CA 0.064 63.157 63.100 -0.012 0.000 0.781 323 P CB 0.576 32.247 31.700 -0.049 0.000 0.877 324 H N 2.513 121.506 119.070 -0.128 0.000 2.864 324 H HA 0.242 4.797 4.556 -0.002 0.000 0.281 324 H C 1.082 176.252 175.328 -0.263 0.000 1.093 324 H CA 0.622 56.565 56.048 -0.177 0.000 1.453 324 H CB 0.257 29.858 29.762 -0.267 0.000 1.462 324 H HN 0.665 nan 8.280 nan 0.000 0.480 325 A N 4.606 127.064 122.820 -0.603 0.000 5.213 325 A HA -0.404 3.915 4.320 -0.002 0.000 0.347 325 A C 1.693 179.148 177.584 -0.216 0.000 1.682 325 A CA 3.217 54.941 52.037 -0.521 0.000 0.701 325 A CB -1.971 16.444 19.000 -0.974 0.000 1.474 325 A HN 1.404 nan 8.150 nan 0.000 0.405 326 S N -2.191 113.470 115.700 -0.065 0.000 2.691 326 S HA 0.063 4.531 4.470 -0.002 0.000 0.262 326 S C 2.172 176.683 174.600 -0.149 0.000 1.284 326 S CA 1.632 59.860 58.200 0.047 0.000 1.372 326 S CB -2.052 61.149 63.200 0.001 0.000 1.693 326 S HN 2.879 nan 8.310 nan 0.000 0.647 327 G N 1.568 110.109 108.800 -0.432 0.000 2.574 327 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.282 327 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.282 327 G C -1.284 172.718 174.900 -1.496 0.000 1.257 327 G CA 0.479 45.059 45.100 -0.866 0.000 0.956 327 G HN 0.411 nan 8.290 nan 0.000 0.560 328 P HA -0.104 nan 4.420 nan 0.000 0.217 328 P C 1.449 178.596 177.300 -0.255 0.000 1.148 328 P CA 2.079 64.914 63.100 -0.442 0.000 0.828 328 P CB -0.184 31.410 31.700 -0.177 0.000 0.783 329 Y N -0.194 119.892 120.300 -0.357 0.000 2.333 329 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 329 Y C 2.508 178.330 175.900 -0.130 0.000 1.144 329 Y CA 1.335 59.139 58.100 -0.493 0.000 1.228 329 Y CB -1.609 36.545 38.460 -0.510 0.000 0.985 329 Y HN 0.125 nan 8.280 nan 0.000 0.542 330 S N -1.999 113.683 115.700 -0.031 0.000 2.456 330 S HA -0.067 4.401 4.470 -0.002 0.000 0.224 330 S C 1.650 176.407 174.600 0.261 0.000 1.035 330 S CA 0.239 58.493 58.200 0.090 0.000 0.940 330 S CB -0.832 62.375 63.200 0.011 0.000 0.799 330 S HN 0.267 nan 8.310 nan 0.000 0.508 331 Y N 2.163 122.583 120.300 0.200 0.000 2.128 331 Y HA -0.044 4.505 4.550 -0.002 0.000 0.284 331 Y C 2.629 178.599 175.900 0.117 0.000 1.154 331 Y CA 1.056 59.242 58.100 0.142 0.000 1.149 331 Y CB -1.629 36.932 38.460 0.168 0.000 0.976 331 Y HN 0.385 nan 8.280 nan 0.000 0.505 332 H N -1.888 117.380 119.070 0.330 0.000 2.421 332 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 332 H C 1.932 177.390 175.328 0.217 0.000 1.087 332 H CA 1.627 57.849 56.048 0.289 0.000 1.330 332 H CB -0.550 29.460 29.762 0.414 0.000 1.388 332 H HN 0.298 nan 8.280 nan 0.000 0.526 333 F N 1.140 121.204 119.950 0.190 0.000 2.118 333 F HA -0.134 4.392 4.527 -0.002 0.000 0.293 333 F C 2.105 177.904 175.800 -0.003 0.000 1.102 333 F CA 0.950 58.977 58.000 0.045 0.000 1.247 333 F CB -0.102 38.893 39.000 -0.008 0.000 1.017 333 F HN -0.031 nan 8.300 nan 0.000 0.475 334 Q N 0.255 120.027 119.800 -0.047 0.000 2.181 334 Q HA -0.189 4.149 4.340 -0.002 0.000 0.205 334 Q C 2.249 178.113 176.000 -0.227 0.000 0.980 334 Q CA 1.479 57.167 55.803 -0.192 0.000 0.862 334 Q CB -0.866 27.847 28.738 -0.042 0.000 0.905 334 Q HN 0.536 nan 8.270 nan 0.000 0.429 335 I N 0.509 120.981 120.570 -0.164 0.000 3.111 335 I HA -0.133 4.036 4.170 -0.002 0.000 0.272 335 I C 1.581 177.594 176.117 -0.173 0.000 1.268 335 I CA 0.831 62.016 61.300 -0.192 0.000 1.467 335 I CB 0.017 37.839 38.000 -0.296 0.000 1.087 335 I HN 0.101 nan 8.210 nan 0.000 0.467 336 S N -1.696 113.891 115.700 -0.188 0.000 2.523 336 S HA 0.260 4.729 4.470 -0.002 0.000 0.217 336 S C 0.749 175.219 174.600 -0.217 0.000 0.996 336 S CA -0.544 57.572 58.200 -0.139 0.000 0.921 336 S CB 0.053 63.222 63.200 -0.051 0.000 0.829 336 S HN 0.221 nan 8.310 nan 0.000 0.495 337 Q N 1.469 121.057 119.800 -0.354 0.000 2.204 337 Q HA 0.419 4.757 4.340 -0.002 0.000 0.254 337 Q C -2.098 173.762 176.000 -0.233 0.000 0.981 337 Q CA -2.291 53.313 55.803 -0.332 0.000 0.897 337 Q CB 1.058 29.476 28.738 -0.532 0.000 1.273 337 Q HN 0.093 nan 8.270 nan 0.000 0.464 338 P HA -0.058 nan 4.420 nan 0.000 0.227 338 P C 0.221 177.436 177.300 -0.142 0.000 1.161 338 P CA 0.985 64.004 63.100 -0.136 0.000 0.788 338 P CB 0.438 32.076 31.700 -0.103 0.000 0.822 339 N N -0.023 118.579 118.700 -0.163 0.000 2.535 339 N HA 0.052 4.791 4.740 -0.002 0.000 0.294 339 N C -0.658 174.730 175.510 -0.203 0.000 1.408 339 N CA -0.228 52.728 53.050 -0.156 0.000 0.927 339 N CB -0.485 37.935 38.487 -0.111 0.000 1.276 339 N HN -0.080 nan 8.380 nan 0.000 0.505 340 T N -1.957 112.447 114.554 -0.250 0.000 3.317 340 T HA 0.324 4.673 4.350 -0.002 0.000 0.361 340 T C -1.823 172.703 174.700 -0.289 0.000 1.499 340 T CA -1.236 60.691 62.100 -0.288 0.000 1.529 340 T CB 1.992 70.643 68.868 -0.363 0.000 0.997 340 T HN -0.121 nan 8.240 nan 0.000 0.624 341 P HA -0.021 nan 4.420 nan 0.000 0.216 341 P C 0.151 177.371 177.300 -0.132 0.000 1.150 341 P CA 1.090 64.013 63.100 -0.296 0.000 0.837 341 P CB -0.106 31.378 31.700 -0.359 0.000 0.786 342 F N -2.984 116.976 119.950 0.016 0.000 2.985 342 F HA 0.757 5.283 4.527 -0.002 0.000 0.322 342 F C -0.965 174.861 175.800 0.043 0.000 1.187 342 F CA -1.638 56.408 58.000 0.077 0.000 0.910 342 F CB 0.266 39.450 39.000 0.306 0.000 1.411 342 F HN -0.287 nan 8.300 nan 0.000 0.492 343 Q N 0.641 120.587 119.800 0.245 0.000 2.423 343 Q HA 0.425 4.764 4.340 -0.002 0.000 0.278 343 Q C -1.639 174.268 176.000 -0.154 0.000 1.097 343 Q CA -0.620 55.102 55.803 -0.135 0.000 0.809 343 Q CB 2.519 30.760 28.738 -0.829 0.000 1.391 343 Q HN 0.741 nan 8.270 nan 0.000 0.428 344 E N 2.073 122.150 120.200 -0.205 0.000 2.231 344 E HA 0.307 4.655 4.350 -0.002 0.000 0.277 344 E C -1.691 174.861 176.600 -0.079 0.000 0.999 344 E CA -0.664 55.380 56.400 -0.593 0.000 0.827 344 E CB 0.911 30.316 29.700 -0.492 0.000 1.101 344 E HN 0.677 nan 8.360 nan 0.000 0.393 345 Y N 4.271 124.450 120.300 -0.201 0.000 2.329 345 Y HA 0.290 4.839 4.550 -0.002 0.000 0.328 345 Y C -1.196 174.591 175.900 -0.189 0.000 0.992 345 Y CA -0.834 57.260 58.100 -0.010 0.000 1.151 345 Y CB 1.234 39.783 38.460 0.147 0.000 1.150 345 Y HN 0.554 nan 8.280 nan 0.000 0.450 346 L N 6.446 127.350 121.223 -0.531 0.000 2.342 346 L HA 0.568 4.906 4.340 -0.002 0.000 0.285 346 L C 0.133 176.928 176.870 -0.125 0.000 1.095 346 L CA -0.518 54.153 54.840 -0.281 0.000 0.843 346 L CB 0.156 41.982 42.059 -0.388 0.000 1.201 346 L HN 0.909 nan 8.230 nan 0.000 0.445 347 A N 4.658 127.545 122.820 0.111 0.000 2.540 347 A HA -0.039 4.279 4.320 -0.002 0.000 0.264 347 A C 1.017 178.864 177.584 0.439 0.000 1.080 347 A CA 0.111 52.286 52.037 0.230 0.000 0.776 347 A CB -0.353 18.694 19.000 0.079 0.000 1.011 347 A HN 0.901 nan 8.150 nan 0.000 0.514 348 N N 1.819 120.702 118.700 0.304 0.000 2.270 348 N HA -0.026 4.713 4.740 -0.002 0.000 0.198 348 N C 0.088 175.804 175.510 0.344 0.000 1.117 348 N CA 0.474 53.739 53.050 0.359 0.000 0.845 348 N CB -0.089 38.510 38.487 0.187 0.000 0.980 348 N HN 0.522 nan 8.380 nan 0.000 0.486 349 S N 0.953 116.779 115.700 0.210 0.000 2.545 349 S HA 0.266 4.735 4.470 -0.002 0.000 0.275 349 S C -1.298 173.216 174.600 -0.143 0.000 1.299 349 S CA -1.047 57.180 58.200 0.044 0.000 1.048 349 S CB 1.846 65.077 63.200 0.051 0.000 0.938 349 S HN -0.043 nan 8.310 nan 0.000 0.496 350 P HA -0.193 nan 4.420 nan 0.000 0.217 350 P C 0.458 177.753 177.300 -0.007 0.000 1.148 350 P CA 1.705 64.571 63.100 -0.390 0.000 0.834 350 P CB -0.138 31.460 31.700 -0.170 0.000 0.783 351 D N -2.491 117.915 120.400 0.010 0.000 2.369 351 D HA 0.155 4.794 4.640 -0.002 0.000 0.211 351 D C 1.391 177.637 176.300 -0.089 0.000 1.077 351 D CA 0.325 54.330 54.000 0.007 0.000 0.842 351 D CB -0.947 39.846 40.800 -0.013 0.000 0.947 351 D HN 0.220 nan 8.370 nan 0.000 0.509 352 G N 1.000 109.753 108.800 -0.078 0.000 2.179 352 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.257 352 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.257 352 G C 0.799 175.600 174.900 -0.165 0.000 1.010 352 G CA 0.612 45.576 45.100 -0.227 0.000 0.736 352 G HN 0.473 nan 8.290 nan 0.000 0.513 353 K N -0.262 120.086 120.400 -0.086 0.000 2.358 353 K HA 0.314 4.633 4.320 -0.002 0.000 0.197 353 K C 0.927 177.508 176.600 -0.031 0.000 1.025 353 K CA 0.796 57.042 56.287 -0.069 0.000 1.104 353 K CB 0.569 33.035 32.500 -0.057 0.000 0.855 353 K HN 0.644 nan 8.250 nan 0.000 0.531 354 S N -0.578 115.119 115.700 -0.005 0.000 2.607 354 S HA 0.470 4.939 4.470 -0.002 0.000 0.273 354 S C -0.601 174.036 174.600 0.063 0.000 1.148 354 S CA -1.078 57.135 58.200 0.021 0.000 0.833 354 S CB 1.686 64.895 63.200 0.014 0.000 1.130 354 S HN -0.049 nan 8.310 nan 0.000 0.470 355 V N 0.253 120.206 119.914 0.065 0.000 2.394 355 V HA 0.815 4.933 4.120 -0.002 0.000 0.282 355 V C -0.731 175.427 176.094 0.106 0.000 1.031 355 V CA -0.572 61.794 62.300 0.110 0.000 0.881 355 V CB 0.297 32.100 31.823 -0.033 0.000 0.982 355 V HN 0.887 nan 8.190 nan 0.000 0.451 356 L N 4.137 125.482 121.223 0.204 0.000 2.309 356 L HA 0.659 4.997 4.340 -0.002 0.000 0.261 356 L C -2.559 174.445 176.870 0.225 0.000 1.021 356 L CA -2.388 52.549 54.840 0.162 0.000 0.823 356 L CB 2.793 44.933 42.059 0.136 0.000 1.366 356 L HN 0.362 nan 8.230 nan 0.000 0.423 357 P HA -0.088 nan 4.420 nan 0.000 0.264 357 P C 0.839 178.201 177.300 0.103 0.000 1.183 357 P CA -0.010 63.193 63.100 0.173 0.000 0.763 357 P CB 0.542 32.342 31.700 0.167 0.000 0.807 358 V N 0.822 120.717 119.914 -0.032 0.000 2.427 358 V HA -0.168 3.950 4.120 -0.002 0.000 0.248 358 V C 1.039 176.983 176.094 -0.251 0.000 1.051 358 V CA 1.775 63.901 62.300 -0.290 0.000 1.048 358 V CB -1.377 30.053 31.823 -0.654 0.000 0.666 358 V HN 0.280 nan 8.190 nan 0.000 0.456 359 F N 2.123 122.159 119.950 0.144 0.000 2.645 359 F HA 0.710 5.236 4.527 -0.002 0.000 0.300 359 F C 1.719 177.549 175.800 0.049 0.000 1.115 359 F CA -0.300 57.766 58.000 0.110 0.000 1.355 359 F CB -0.445 38.700 39.000 0.242 0.000 1.026 359 F HN 0.488 nan 8.300 nan 0.000 0.536 360 G N 1.748 110.657 108.800 0.183 0.000 2.574 360 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.286 360 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.286 360 G C 0.645 175.607 174.900 0.103 0.000 1.212 360 G CA 0.479 45.651 45.100 0.120 0.000 0.979 360 G HN 0.391 nan 8.290 nan 0.000 0.557 361 D N 0.531 120.958 120.400 0.045 0.000 2.325 361 D HA 0.220 4.858 4.640 -0.002 0.000 0.234 361 D C 2.125 178.388 176.300 -0.062 0.000 1.122 361 D CA 0.578 54.589 54.000 0.019 0.000 0.850 361 D CB 0.320 41.127 40.800 0.012 0.000 0.921 361 D HN 0.468 nan 8.370 nan 0.000 0.513 362 L N -0.439 120.686 121.223 -0.165 0.000 2.093 362 L HA 0.159 4.498 4.340 -0.002 0.000 0.208 362 L C -0.137 176.392 176.870 -0.568 0.000 1.085 362 L CA 1.276 55.837 54.840 -0.466 0.000 0.755 362 L CB -0.270 41.330 42.059 -0.764 0.000 0.904 362 L HN -0.132 nan 8.230 nan 0.000 0.435 363 F N -1.334 118.670 119.950 0.089 0.000 2.556 363 F HA 0.347 4.872 4.527 -0.003 0.000 0.327 363 F C 1.215 177.072 175.800 0.095 0.000 1.059 363 F CA -0.581 57.480 58.000 0.102 0.000 0.953 363 F CB 0.894 39.995 39.000 0.169 0.000 1.227 363 F HN -0.135 nan 8.300 nan 0.000 0.478 364 I N -1.841 118.905 120.570 0.294 0.000 4.070 364 I HA 0.261 4.429 4.170 -0.002 0.000 0.328 364 I C -0.120 176.097 176.117 0.167 0.000 1.298 364 I CA 0.165 61.574 61.300 0.181 0.000 1.173 364 I CB 0.124 38.203 38.000 0.131 0.000 1.051 364 I HN 0.477 nan 8.210 nan 0.000 0.409 365 D N 0.610 121.128 120.400 0.198 0.000 2.819 365 D HA 0.120 4.758 4.640 -0.002 0.000 0.326 365 D C 0.046 176.434 176.300 0.146 0.000 1.408 365 D CA -0.354 53.733 54.000 0.145 0.000 0.811 365 D CB -0.330 40.544 40.800 0.123 0.000 1.148 365 D HN 0.388 nan 8.370 nan 0.000 0.457 366 E N 2.345 122.657 120.200 0.187 0.000 2.366 366 E HA 0.117 4.465 4.350 -0.002 0.000 0.266 366 E C -1.928 174.759 176.600 0.144 0.000 1.015 366 E CA -1.481 55.030 56.400 0.185 0.000 0.906 366 E CB 0.790 30.641 29.700 0.252 0.000 0.979 366 E HN 0.086 nan 8.360 nan 0.000 0.443 367 P HA 0.149 nan 4.420 nan 0.000 0.276 367 P C -0.706 176.614 177.300 0.033 0.000 1.243 367 P CA 0.288 63.432 63.100 0.073 0.000 0.768 367 P CB 0.563 32.319 31.700 0.094 0.000 0.856 368 I N 5.973 126.473 120.570 -0.117 0.000 2.509 368 I HA 0.266 4.434 4.170 -0.002 0.000 0.293 368 I C -1.867 173.927 176.117 -0.538 0.000 1.020 368 I CA -2.699 58.437 61.300 -0.274 0.000 1.088 368 I CB 2.839 40.737 38.000 -0.171 0.000 1.267 368 I HN 0.165 nan 8.210 nan 0.000 0.430 369 P HA 0.093 nan 4.420 nan 0.000 0.226 369 P C 0.571 177.389 177.300 -0.805 0.000 1.783 369 P CA -0.087 62.390 63.100 -1.038 0.000 0.980 369 P CB -0.032 30.653 31.700 -1.693 0.000 1.967 370 T N 0.451 114.662 114.554 -0.572 0.000 2.849 370 T HA -0.101 4.247 4.350 -0.002 0.000 0.270 370 T C 1.278 175.712 174.700 -0.444 0.000 1.066 370 T CA 1.423 63.286 62.100 -0.395 0.000 1.130 370 T CB -0.073 68.630 68.868 -0.275 0.000 0.864 370 T HN 0.401 nan 8.240 nan 0.000 0.481 371 K N -0.037 120.003 120.400 -0.599 0.000 2.399 371 K HA 0.370 4.689 4.320 -0.002 0.000 0.204 371 K C 1.230 177.477 176.600 -0.590 0.000 1.023 371 K CA 0.233 56.214 56.287 -0.510 0.000 1.127 371 K CB 0.836 33.056 32.500 -0.468 0.000 0.856 371 K HN 0.282 nan 8.250 nan 0.000 0.514 372 G N 1.664 109.834 108.800 -1.050 0.000 2.143 372 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.249 372 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.249 372 G C -0.318 174.349 174.900 -0.389 0.000 0.981 372 G CA 0.763 45.120 45.100 -1.239 0.000 0.665 372 G HN 0.441 nan 8.290 nan 0.000 0.528 373 Y N -2.548 117.471 120.300 -0.469 0.000 2.677 373 Y HA 0.784 5.333 4.550 -0.002 0.000 0.334 373 Y C -0.962 174.787 175.900 -0.251 0.000 1.196 373 Y CA -1.946 56.067 58.100 -0.146 0.000 1.059 373 Y CB 0.871 39.307 38.460 -0.040 0.000 1.315 373 Y HN 0.237 nan 8.280 nan 0.000 0.455 374 L N 1.680 122.955 121.223 0.087 0.000 2.303 374 L HA 0.856 5.195 4.340 -0.002 0.000 0.256 374 L C -0.497 176.444 176.870 0.119 0.000 1.034 374 L CA -0.938 53.865 54.840 -0.063 0.000 0.832 374 L CB 2.918 44.889 42.059 -0.147 0.000 1.403 374 L HN 1.025 nan 8.230 nan 0.000 0.419 375 T N -4.721 109.847 114.554 0.023 0.000 2.907 375 T HA 0.263 4.612 4.350 -0.002 0.000 0.290 375 T C 0.850 175.497 174.700 -0.088 0.000 1.066 375 T CA 0.070 62.176 62.100 0.009 0.000 1.012 375 T CB 1.622 70.518 68.868 0.048 0.000 1.184 375 T HN 0.755 nan 8.240 nan 0.000 0.522 376 T N -0.742 113.736 114.554 -0.126 0.000 2.759 376 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 376 T C 2.332 176.991 174.700 -0.067 0.000 1.042 376 T CA 1.164 63.129 62.100 -0.224 0.000 1.140 376 T CB -1.020 67.759 68.868 -0.149 0.000 0.864 376 T HN 0.900 nan 8.240 nan 0.000 0.455 377 A N 2.501 125.317 122.820 -0.007 0.000 1.940 377 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 377 A C 2.183 179.784 177.584 0.029 0.000 1.176 377 A CA 1.770 53.826 52.037 0.031 0.000 0.631 377 A CB -0.827 18.188 19.000 0.025 0.000 0.814 377 A HN 0.494 nan 8.150 nan 0.000 0.446 378 D N -0.076 120.321 120.400 -0.006 0.000 2.218 378 D HA -0.090 4.549 4.640 -0.002 0.000 0.204 378 D C 1.507 177.830 176.300 0.038 0.000 0.976 378 D CA 0.968 54.967 54.000 -0.002 0.000 0.853 378 D CB -0.161 40.610 40.800 -0.048 0.000 0.939 378 D HN 0.509 nan 8.370 nan 0.000 0.481 379 L N 0.413 121.644 121.223 0.012 0.000 2.607 379 L HA 0.092 4.431 4.340 -0.002 0.000 0.228 379 L C 0.198 177.217 176.870 0.248 0.000 1.123 379 L CA -0.014 54.862 54.840 0.060 0.000 0.890 379 L CB 0.266 42.148 42.059 -0.294 0.000 1.103 379 L HN -0.317 nan 8.230 nan 0.000 0.468 380 D N 2.867 123.390 120.400 0.205 0.000 2.600 380 D HA 0.198 4.837 4.640 -0.002 0.000 0.226 380 D C 0.065 176.451 176.300 0.143 0.000 1.119 380 D CA 0.586 54.707 54.000 0.200 0.000 1.051 380 D CB 0.241 41.129 40.800 0.147 0.000 1.106 380 D HN 0.249 nan 8.370 nan 0.000 0.491 381 K N 0.782 121.281 120.400 0.165 0.000 2.532 381 K HA 0.405 4.724 4.320 -0.002 0.000 0.265 381 K C -2.798 173.859 176.600 0.096 0.000 0.948 381 K CA -2.007 54.349 56.287 0.116 0.000 0.842 381 K CB 2.498 35.071 32.500 0.122 0.000 1.392 381 K HN -0.150 nan 8.250 nan 0.000 0.436 382 P HA -0.055 nan 4.420 nan 0.000 0.265 382 P C 0.453 177.730 177.300 -0.038 0.000 1.193 382 P CA 1.073 64.175 63.100 0.003 0.000 0.765 382 P CB 0.524 32.223 31.700 -0.002 0.000 0.823 383 G N 2.655 111.395 108.800 -0.101 0.000 2.583 383 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.292 383 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.292 383 G C 0.411 175.086 174.900 -0.375 0.000 1.203 383 G CA 0.067 45.018 45.100 -0.248 0.000 0.987 383 G HN 0.411 nan 8.290 nan 0.000 0.554 384 F N 3.163 122.999 119.950 -0.191 0.000 2.773 384 F HA 0.410 4.935 4.527 -0.003 0.000 0.304 384 F C 2.267 178.000 175.800 -0.113 0.000 1.129 384 F CA 1.141 58.956 58.000 -0.307 0.000 1.378 384 F CB 0.127 39.012 39.000 -0.192 0.000 1.095 384 F HN 1.546 nan 8.300 nan 0.000 0.565 385 G N 1.090 109.935 108.800 0.075 0.000 2.187 385 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.261 385 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.261 385 G C 0.131 175.066 174.900 0.058 0.000 1.000 385 G CA 0.069 45.229 45.100 0.100 0.000 0.718 385 G HN 0.319 nan 8.290 nan 0.000 0.519 386 L N 1.300 122.505 121.223 -0.029 0.000 2.282 386 L HA 0.598 4.937 4.340 -0.002 0.000 0.288 386 L C 0.771 177.749 176.870 0.179 0.000 1.033 386 L CA -0.248 54.512 54.840 -0.133 0.000 0.807 386 L CB 1.810 43.410 42.059 -0.766 0.000 1.209 386 L HN 0.294 nan 8.230 nan 0.000 0.423 387 T N 0.964 115.688 114.554 0.284 0.000 2.770 387 T HA 0.553 4.901 4.350 -0.002 0.000 0.283 387 T C -0.025 174.950 174.700 0.458 0.000 0.988 387 T CA -0.661 61.673 62.100 0.391 0.000 0.957 387 T CB 0.862 69.875 68.868 0.241 0.000 0.930 387 T HN 0.278 nan 8.240 nan 0.000 0.443 388 I N 3.702 124.486 120.570 0.357 0.000 2.683 388 I HA 0.029 4.198 4.170 -0.002 0.000 0.286 388 I C 0.955 177.105 176.117 0.054 0.000 1.175 388 I CA -0.255 61.114 61.300 0.115 0.000 1.429 388 I CB 0.220 38.093 38.000 -0.212 0.000 1.371 388 I HN 0.687 nan 8.210 nan 0.000 0.569 389 N N 9.313 128.012 118.700 -0.002 0.000 2.431 389 N HA 0.098 4.836 4.740 -0.002 0.000 0.265 389 N C -1.808 173.676 175.510 -0.044 0.000 1.184 389 N CA -1.815 51.233 53.050 -0.004 0.000 0.943 389 N CB 1.087 39.563 38.487 -0.018 0.000 1.080 389 N HN 0.220 nan 8.380 nan 0.000 0.477 390 P HA -0.172 nan 4.420 nan 0.000 0.217 390 P C 0.617 177.890 177.300 -0.045 0.000 1.151 390 P CA 1.694 64.774 63.100 -0.033 0.000 0.849 390 P CB 0.124 31.820 31.700 -0.008 0.000 0.787 391 A N -0.678 122.122 122.820 -0.033 0.000 2.121 391 A HA 0.013 4.332 4.320 -0.002 0.000 0.218 391 A C 2.184 179.736 177.584 -0.054 0.000 1.154 391 A CA 1.655 53.672 52.037 -0.033 0.000 0.679 391 A CB -1.265 17.724 19.000 -0.018 0.000 0.795 391 A HN 0.218 nan 8.150 nan 0.000 0.458 392 A N -0.416 122.356 122.820 -0.080 0.000 2.021 392 A HA 0.034 4.352 4.320 -0.002 0.000 0.216 392 A C 2.111 179.610 177.584 -0.142 0.000 1.163 392 A CA 0.731 52.700 52.037 -0.114 0.000 0.676 392 A CB -0.318 18.585 19.000 -0.161 0.000 0.818 392 A HN 0.488 nan 8.150 nan 0.000 0.453 393 R N -0.236 120.173 120.500 -0.153 0.000 2.127 393 R HA -0.128 4.210 4.340 -0.002 0.000 0.238 393 R C 2.275 178.489 176.300 -0.143 0.000 1.134 393 R CA 1.165 57.148 56.100 -0.195 0.000 0.975 393 R CB -0.378 29.816 30.300 -0.177 0.000 0.865 393 R HN 0.504 nan 8.270 nan 0.000 0.447 394 A N 1.089 123.857 122.820 -0.087 0.000 2.015 394 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 394 A C 1.972 179.531 177.584 -0.041 0.000 1.163 394 A CA 1.055 53.061 52.037 -0.051 0.000 0.646 394 A CB -0.218 18.762 19.000 -0.034 0.000 0.806 394 A HN 0.161 nan 8.150 nan 0.000 0.448 395 K N -0.383 119.983 120.400 -0.056 0.000 2.418 395 K HA 0.145 4.463 4.320 -0.002 0.000 0.195 395 K C -0.274 176.311 176.600 -0.025 0.000 1.035 395 K CA -0.096 56.169 56.287 -0.037 0.000 1.003 395 K CB -0.177 32.295 32.500 -0.046 0.000 0.793 395 K HN 0.461 nan 8.250 nan 0.000 0.494 396 L N 2.887 124.070 121.223 -0.068 0.000 2.385 396 L HA 0.219 4.557 4.340 -0.002 0.000 0.281 396 L C -0.136 176.811 176.870 0.127 0.000 1.106 396 L CA -0.247 54.566 54.840 -0.045 0.000 0.856 396 L CB 0.682 42.524 42.059 -0.362 0.000 1.186 396 L HN 0.061 nan 8.230 nan 0.000 0.453 397 I N 6.038 126.750 120.570 0.238 0.000 2.301 397 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 397 I C -2.026 174.343 176.117 0.420 0.000 1.046 397 I CA -2.011 59.452 61.300 0.271 0.000 1.282 397 I CB 0.935 39.047 38.000 0.186 0.000 1.409 397 I HN 0.292 nan 8.210 nan 0.000 0.484 398 P HA -0.028 nan 4.420 nan 0.000 0.266 398 P C 0.625 178.037 177.300 0.188 0.000 1.195 398 P CA 0.079 63.316 63.100 0.229 0.000 0.768 398 P CB 0.608 32.430 31.700 0.204 0.000 0.838 399 S N 0.457 116.175 115.700 0.031 0.000 2.607 399 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 399 S C 1.009 175.528 174.600 -0.135 0.000 0.969 399 S CA 0.556 58.739 58.200 -0.028 0.000 0.927 399 S CB -0.863 62.357 63.200 0.033 0.000 0.772 399 S HN 0.290 nan 8.310 nan 0.000 0.533 400 D N 2.201 122.625 120.400 0.040 0.000 2.149 400 D HA -0.221 4.418 4.640 -0.002 0.000 0.194 400 D C 1.620 177.949 176.300 0.048 0.000 1.001 400 D CA 1.952 56.019 54.000 0.111 0.000 0.849 400 D CB -0.709 40.148 40.800 0.096 0.000 0.939 400 D HN 0.866 nan 8.370 nan 0.000 0.449 401 Y N 0.184 120.475 120.300 -0.015 0.000 2.315 401 Y HA -0.078 4.470 4.550 -0.004 0.000 0.288 401 Y C 1.784 177.620 175.900 -0.106 0.000 1.154 401 Y CA 0.719 58.798 58.100 -0.035 0.000 1.229 401 Y CB -0.818 37.627 38.460 -0.026 0.000 0.980 401 Y HN -0.012 nan 8.280 nan 0.000 0.540 402 L N -0.905 119.697 121.223 -1.035 0.000 2.362 402 L HA -0.097 4.241 4.340 -0.002 0.000 0.219 402 L C 0.861 177.331 176.870 -0.667 0.000 1.134 402 L CA 0.865 55.134 54.840 -0.953 0.000 0.807 402 L CB -0.411 40.948 42.059 -1.166 0.000 0.927 402 L HN 0.253 nan 8.230 nan 0.000 0.447 403 F N -1.322 118.572 119.950 -0.093 0.000 2.678 403 F HA 0.158 4.683 4.527 -0.004 0.000 0.305 403 F C 0.895 176.681 175.800 -0.022 0.000 1.090 403 F CA -0.437 57.529 58.000 -0.057 0.000 1.272 403 F CB -0.075 38.832 39.000 -0.155 0.000 1.060 403 F HN -0.259 nan 8.300 nan 0.000 0.576 404 K N 1.628 122.087 120.400 0.098 0.000 2.307 404 K HA 0.183 4.502 4.320 -0.002 0.000 0.240 404 K C -0.198 176.444 176.600 0.070 0.000 1.214 404 K CA -0.160 56.178 56.287 0.086 0.000 1.149 404 K CB 0.111 32.662 32.500 0.085 0.000 1.668 404 K HN 0.020 nan 8.250 nan 0.000 0.314 405 V N 3.831 123.791 119.914 0.076 0.000 2.521 405 V HA 0.227 4.346 4.120 -0.002 0.000 0.286 405 V C -1.754 174.364 176.094 0.041 0.000 1.034 405 V CA -1.655 60.681 62.300 0.060 0.000 1.045 405 V CB 0.312 32.178 31.823 0.073 0.000 0.974 405 V HN 0.586 nan 8.190 nan 0.000 0.480 406 P HA 0.238 nan 4.420 nan 0.000 0.269 406 P C -0.319 176.991 177.300 0.017 0.000 1.215 406 P CA -0.237 62.876 63.100 0.022 0.000 0.780 406 P CB 0.715 32.425 31.700 0.017 0.000 0.898 407 E N 0.000 120.208 120.200 0.013 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 407 E CA 0.000 56.405 56.400 0.009 0.000 0.976 407 E CB 0.000 29.704 29.700 0.007 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440