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_G 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 YLFKVP 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 0.000 176.879 176.870 0.016 0.000 1.165 1 L CA 0.000 54.848 54.840 0.014 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 S N -0.554 115.154 115.700 0.013 0.000 2.603 2 S HA 0.006 4.477 4.470 0.000 0.000 0.220 2 S C 1.555 176.163 174.600 0.013 0.000 0.967 2 S CA 0.603 58.810 58.200 0.013 0.000 0.920 2 S CB -0.552 62.653 63.200 0.009 0.000 0.773 2 S HN 0.600 nan 8.310 nan 0.000 0.529 3 S N 1.080 116.788 115.700 0.012 0.000 2.489 3 S HA 0.197 4.667 4.470 0.000 0.000 0.228 3 S C 0.739 175.348 174.600 0.015 0.000 0.995 3 S CA 0.166 58.373 58.200 0.012 0.000 0.934 3 S CB -0.757 62.449 63.200 0.009 0.000 0.771 3 S HN 0.767 nan 8.310 nan 0.000 0.522 4 V N -1.901 118.025 119.914 0.020 0.000 3.126 4 V HA 0.574 4.694 4.120 0.000 0.000 0.314 4 V C -0.270 175.847 176.094 0.039 0.000 1.138 4 V CA -1.757 60.560 62.300 0.027 0.000 1.034 4 V CB 1.415 33.254 31.823 0.026 0.000 1.075 4 V HN 0.152 nan 8.190 nan 0.000 0.442 5 K N 0.886 121.320 120.400 0.058 0.000 2.485 5 K HA 0.009 4.329 4.320 0.000 0.000 0.277 5 K C -0.435 176.223 176.600 0.096 0.000 0.990 5 K CA 0.219 56.553 56.287 0.078 0.000 0.994 5 K CB 0.290 32.866 32.500 0.127 0.000 0.906 5 K HN 0.943 nan 8.250 nan 0.000 0.488 6 D N 4.875 125.314 120.400 0.066 0.000 2.500 6 D HA 0.091 4.732 4.640 0.000 0.000 0.219 6 D C -1.007 175.338 176.300 0.074 0.000 1.137 6 D CA -0.423 53.616 54.000 0.066 0.000 0.946 6 D CB -0.439 40.377 40.800 0.026 0.000 1.022 6 D HN 0.299 nan 8.370 nan 0.000 0.518 7 F N 4.199 124.139 119.950 -0.016 0.000 2.529 7 F HA 0.223 4.750 4.527 0.000 0.000 0.365 7 F C -1.381 174.408 175.800 -0.018 0.000 1.102 7 F CA -1.388 56.599 58.000 -0.022 0.000 1.271 7 F CB 0.607 39.588 39.000 -0.032 0.000 1.120 7 F HN 0.263 nan 8.300 nan 0.000 0.579 8 P HA 0.040 nan 4.420 nan 0.000 0.271 8 P C -0.980 176.381 177.300 0.101 0.000 1.216 8 P CA -0.271 62.808 63.100 -0.034 0.000 0.771 8 P CB 0.802 32.419 31.700 -0.139 0.000 0.864 9 K N 2.343 122.788 120.400 0.075 0.000 2.098 9 K HA 0.411 4.731 4.320 0.000 0.000 0.244 9 K C 0.625 177.264 176.600 0.065 0.000 1.014 9 K CA -1.020 55.316 56.287 0.081 0.000 0.917 9 K CB 0.682 33.216 32.500 0.057 0.000 1.072 9 K HN 0.476 nan 8.250 nan 0.000 0.477 10 I N 2.123 122.731 120.570 0.063 0.000 2.471 10 I HA -0.030 4.140 4.170 0.000 0.000 0.286 10 I C 1.709 177.855 176.117 0.049 0.000 1.079 10 I CA 0.318 61.653 61.300 0.058 0.000 1.398 10 I CB 0.614 38.650 38.000 0.060 0.000 1.403 10 I HN 0.576 nan 8.210 nan 0.000 0.530 11 K N 5.643 126.072 120.400 0.049 0.000 2.214 11 K HA 0.340 4.660 4.320 0.000 0.000 0.201 11 K C 0.367 176.994 176.600 0.045 0.000 1.049 11 K CA 0.528 56.839 56.287 0.041 0.000 0.978 11 K CB 0.497 33.020 32.500 0.038 0.000 0.842 11 K HN 0.755 nan 8.250 nan 0.000 0.474 12 A N 0.646 123.502 122.820 0.060 0.000 2.610 12 A HA 0.575 4.895 4.320 0.000 0.000 0.291 12 A C -1.855 175.785 177.584 0.093 0.000 1.086 12 A CA -0.770 51.308 52.037 0.067 0.000 0.677 12 A CB 1.095 20.133 19.000 0.063 0.000 1.278 12 A HN 0.246 nan 8.150 nan 0.000 0.414 13 I N 0.027 120.661 120.570 0.107 0.000 2.619 13 I HA 0.707 4.877 4.170 0.000 0.000 0.292 13 I C -0.848 175.381 176.117 0.188 0.000 1.100 13 I CA -0.656 60.724 61.300 0.133 0.000 1.043 13 I CB 1.665 39.723 38.000 0.096 0.000 1.239 13 I HN 0.797 nan 8.210 nan 0.000 0.420 14 R N 4.307 124.915 120.500 0.181 0.000 2.744 14 R HA 0.666 5.006 4.340 0.000 0.000 0.279 14 R C -1.250 175.081 176.300 0.053 0.000 0.977 14 R CA -0.798 55.364 56.100 0.103 0.000 0.906 14 R CB 2.325 32.652 30.300 0.044 0.000 1.197 14 R HN 0.716 nan 8.270 nan 0.000 0.463 15 S N 1.202 116.847 115.700 -0.092 0.000 2.548 15 S HA 0.765 5.235 4.470 0.000 0.000 0.286 15 S C -0.980 173.401 174.600 -0.364 0.000 1.098 15 S CA -0.792 57.421 58.200 0.022 0.000 0.930 15 S CB 1.287 64.672 63.200 0.309 0.000 1.070 15 S HN 0.391 nan 8.310 nan 0.000 0.480 16 F N 0.281 120.393 119.950 0.268 0.000 2.599 16 F HA 0.628 5.156 4.527 0.000 0.000 0.311 16 F C -0.739 175.201 175.800 0.233 0.000 1.076 16 F CA -1.076 57.049 58.000 0.209 0.000 0.937 16 F CB 1.350 40.425 39.000 0.124 0.000 1.282 16 F HN 0.419 nan 8.300 nan 0.000 0.460 17 I N 2.843 123.647 120.570 0.391 0.000 2.385 17 I HA 0.313 4.483 4.170 0.000 0.000 0.294 17 I C -0.184 176.074 176.117 0.234 0.000 0.988 17 I CA -0.371 61.113 61.300 0.305 0.000 1.265 17 I CB 1.090 39.249 38.000 0.266 0.000 1.388 17 I HN 0.355 nan 8.210 nan 0.000 0.480 18 I N 5.439 126.117 120.570 0.180 0.000 2.301 18 I HA 0.294 4.465 4.170 0.000 0.000 0.292 18 I C 0.984 177.147 176.117 0.076 0.000 1.046 18 I CA -0.261 61.095 61.300 0.094 0.000 1.282 18 I CB 0.360 38.392 38.000 0.053 0.000 1.409 18 I HN 0.705 nan 8.210 nan 0.000 0.484 19 G N 4.065 112.896 108.800 0.052 0.000 2.527 19 G HA2 0.490 4.450 3.960 0.000 0.000 0.248 19 G HA3 0.490 4.450 3.960 0.000 0.000 0.248 19 G C 0.405 175.318 174.900 0.022 0.000 1.231 19 G CA 0.535 45.656 45.100 0.035 0.000 0.838 19 G HN 1.018 nan 8.290 nan 0.000 0.570 20 G N -1.124 107.689 108.800 0.021 0.000 2.568 20 G HA2 0.264 4.224 3.960 0.000 0.000 0.222 20 G HA3 0.264 4.224 3.960 0.000 0.000 0.222 20 G C -0.050 174.865 174.900 0.025 0.000 1.321 20 G CA 0.499 45.609 45.100 0.017 0.000 0.893 20 G HN 2.247 nan 8.290 nan 0.000 0.569 21 V N -3.716 116.212 119.914 0.023 0.000 3.102 21 V HA 0.949 5.069 4.120 0.000 0.000 0.312 21 V C 1.420 177.530 176.094 0.027 0.000 1.135 21 V CA 0.486 62.802 62.300 0.026 0.000 1.022 21 V CB 1.061 32.896 31.823 0.019 0.000 1.056 21 V HN 3.112 nan 8.190 nan 0.000 0.436 22 G N 0.650 109.465 108.800 0.026 0.000 2.221 22 G HA2 -0.114 3.846 3.960 0.000 0.000 0.265 22 G HA3 -0.114 3.846 3.960 0.000 0.000 0.265 22 G C 0.168 175.096 174.900 0.046 0.000 1.041 22 G CA 0.718 45.838 45.100 0.033 0.000 0.807 22 G HN 1.876 nan 8.290 nan 0.000 0.502 23 S N -0.868 114.860 115.700 0.047 0.000 2.689 23 S HA 0.818 5.288 4.470 0.000 0.000 0.274 23 S C 0.207 174.834 174.600 0.045 0.000 1.176 23 S CA 1.061 59.282 58.200 0.036 0.000 1.014 23 S CB 0.931 64.125 63.200 -0.010 0.000 1.071 23 S HN 2.416 nan 8.310 nan 0.000 0.478 24 G N 2.807 111.663 108.800 0.094 0.000 2.434 24 G HA2 0.165 4.126 3.960 0.000 0.000 0.671 24 G HA3 0.165 4.126 3.960 0.000 0.000 0.671 24 G C 0.693 175.747 174.900 0.257 0.000 1.280 24 G CA -0.049 45.098 45.100 0.078 0.000 0.975 24 G HN 1.437 nan 8.290 nan 0.000 0.510 25 G N -0.792 108.101 108.800 0.155 0.000 2.470 25 G HA2 0.074 4.035 3.960 0.000 0.000 0.220 25 G HA3 0.074 4.035 3.960 0.000 0.000 0.220 25 G C 0.651 175.547 174.900 -0.006 0.000 1.121 25 G CA 1.446 46.657 45.100 0.186 0.000 0.766 25 G HN 0.823 nan 8.290 nan 0.000 0.553 26 D N -0.139 120.346 120.400 0.141 0.000 2.383 26 D HA 0.148 4.788 4.640 0.000 0.000 0.245 26 D C 0.918 177.242 176.300 0.040 0.000 1.263 26 D CA -0.659 53.451 54.000 0.184 0.000 0.936 26 D CB 0.168 41.155 40.800 0.313 0.000 1.053 26 D HN 0.318 nan 8.370 nan 0.000 0.507 27 Y N 1.796 122.139 120.300 0.071 0.000 2.207 27 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 27 Y C 1.784 177.433 175.900 -0.419 0.000 1.156 27 Y CA 1.266 59.217 58.100 -0.249 0.000 1.182 27 Y CB -0.511 37.676 38.460 -0.455 0.000 0.979 27 Y HN 0.589 nan 8.280 nan 0.000 0.521 28 H N -1.658 117.502 119.070 0.151 0.000 2.539 28 H HA 0.083 4.639 4.556 0.000 0.000 0.267 28 H C 0.292 175.583 175.328 -0.061 0.000 0.982 28 H CA 0.109 56.141 56.048 -0.027 0.000 1.146 28 H CB -0.199 29.561 29.762 -0.002 0.000 1.382 28 H HN 0.094 nan 8.280 nan 0.000 0.577 29 N N 1.752 120.490 118.700 0.064 0.000 3.229 29 N HA 0.130 4.871 4.740 0.000 0.000 0.275 29 N C -0.689 174.812 175.510 -0.015 0.000 1.225 29 N CA -0.395 52.678 53.050 0.038 0.000 1.119 29 N CB 0.028 38.566 38.487 0.086 0.000 1.392 29 N HN 0.162 nan 8.380 nan 0.000 0.520 30 V N -1.011 118.860 119.914 -0.071 0.000 3.158 30 V HA 0.600 4.720 4.120 0.000 0.000 0.315 30 V C 0.294 176.374 176.094 -0.022 0.000 1.148 30 V CA -1.331 60.923 62.300 -0.077 0.000 1.042 30 V CB 1.149 32.827 31.823 -0.242 0.000 1.101 30 V HN 0.271 nan 8.190 nan 0.000 0.448 31 K N 0.858 121.276 120.400 0.030 0.000 2.355 31 K HA 0.417 4.737 4.320 0.000 0.000 0.270 31 K C 0.541 177.176 176.600 0.059 0.000 1.003 31 K CA 0.345 56.660 56.287 0.047 0.000 0.957 31 K CB 0.584 33.123 32.500 0.063 0.000 0.939 31 K HN 1.251 nan 8.250 nan 0.000 0.482 32 G N 0.796 109.621 108.800 0.042 0.000 2.484 32 G HA2 0.325 4.285 3.960 0.000 0.000 0.235 32 G HA3 0.325 4.285 3.960 0.000 0.000 0.235 32 G C 0.810 175.749 174.900 0.065 0.000 1.282 32 G CA 0.180 45.306 45.100 0.043 0.000 0.857 32 G HN 0.958 nan 8.290 nan 0.000 0.571 33 G N 0.183 109.026 108.800 0.073 0.000 2.279 33 G HA2 -0.272 3.689 3.960 0.000 0.000 0.223 33 G HA3 -0.272 3.689 3.960 0.000 0.000 0.223 33 G C 0.584 175.552 174.900 0.112 0.000 1.015 33 G CA 0.439 45.587 45.100 0.080 0.000 0.621 33 G HN 1.042 nan 8.290 nan 0.000 0.506 34 H N 1.695 120.774 119.070 0.015 0.000 3.001 34 H HA 0.114 4.670 4.556 0.000 0.000 0.334 34 H C 1.988 177.307 175.328 -0.015 0.000 1.034 34 H CA 0.712 56.755 56.048 -0.009 0.000 1.420 34 H CB 0.084 29.783 29.762 -0.105 0.000 1.405 34 H HN 0.528 nan 8.280 nan 0.000 0.593 35 W N 5.314 126.724 121.300 0.184 0.000 2.392 35 W HA -0.116 4.544 4.660 0.000 0.000 0.279 35 W C 0.959 177.595 176.519 0.195 0.000 1.225 35 W CA 0.093 57.529 57.345 0.152 0.000 1.233 35 W CB -0.933 28.578 29.460 0.084 0.000 1.122 35 W HN 0.484 nan 8.180 nan 0.000 0.561 36 L N 1.516 122.297 121.223 -0.737 0.000 2.261 36 L HA -0.190 4.151 4.340 0.000 0.000 0.216 36 L C 2.363 179.025 176.870 -0.346 0.000 1.114 36 L CA 1.849 56.139 54.840 -0.918 0.000 0.777 36 L CB -0.340 41.093 42.059 -1.044 0.000 0.910 36 L HN 0.138 nan 8.230 nan 0.000 0.440 37 I N -6.686 113.780 120.570 -0.173 0.000 4.774 37 I HA 0.176 4.346 4.170 0.000 0.000 0.330 37 I C 0.406 176.512 176.117 -0.018 0.000 1.287 37 I CA 0.025 61.264 61.300 -0.102 0.000 1.311 37 I CB 0.364 38.293 38.000 -0.118 0.000 1.315 37 I HN -0.125 nan 8.210 nan 0.000 0.459 38 D N 2.527 122.950 120.400 0.039 0.000 2.501 38 D HA 0.220 4.860 4.640 0.000 0.000 0.224 38 D C 0.542 176.903 176.300 0.102 0.000 1.202 38 D CA 0.348 54.390 54.000 0.069 0.000 0.829 38 D CB 1.030 41.872 40.800 0.070 0.000 1.023 38 D HN 0.448 nan 8.370 nan 0.000 0.499 39 S N -0.466 115.312 115.700 0.130 0.000 2.704 39 S HA 0.368 4.838 4.470 0.000 0.000 0.305 39 S C -0.168 174.476 174.600 0.073 0.000 1.107 39 S CA -0.839 57.446 58.200 0.141 0.000 0.993 39 S CB 2.213 65.566 63.200 0.254 0.000 1.110 39 S HN -0.245 nan 8.310 nan 0.000 0.534 40 D N 1.061 121.459 120.400 -0.004 0.000 2.346 40 D HA 0.404 5.045 4.640 0.000 0.000 0.260 40 D C -0.606 175.582 176.300 -0.186 0.000 1.252 40 D CA 0.515 54.428 54.000 -0.145 0.000 0.895 40 D CB -0.142 40.459 40.800 -0.332 0.000 1.097 40 D HN 0.472 nan 8.370 nan 0.000 0.489 41 I N 1.145 121.660 120.570 -0.092 0.000 2.534 41 I HA 0.063 4.233 4.170 0.000 0.000 0.288 41 I C 0.166 176.285 176.117 0.003 0.000 1.077 41 I CA -0.790 60.489 61.300 -0.036 0.000 1.051 41 I CB 2.109 40.146 38.000 0.062 0.000 1.234 41 I HN 0.079 nan 8.210 nan 0.000 0.425 42 S N 4.411 120.107 115.700 -0.008 0.000 2.510 42 S HA 0.428 4.898 4.470 0.000 0.000 0.279 42 S C -0.011 174.676 174.600 0.145 0.000 1.284 42 S CA -0.070 58.153 58.200 0.037 0.000 1.059 42 S CB 0.089 63.310 63.200 0.034 0.000 0.901 42 S HN 0.761 nan 8.310 nan 0.000 0.491 43 T N 2.842 117.462 114.554 0.111 0.000 2.838 43 T HA 0.577 4.927 4.350 0.000 0.000 0.292 43 T C -2.517 172.113 174.700 -0.116 0.000 1.113 43 T CA -1.701 60.494 62.100 0.158 0.000 1.008 43 T CB 1.163 70.182 68.868 0.251 0.000 1.259 43 T HN 0.221 nan 8.240 nan 0.000 0.520 44 P HA 0.128 nan 4.420 nan 0.000 0.222 44 P C 1.033 178.088 177.300 -0.409 0.000 1.147 44 P CA 0.950 63.854 63.100 -0.326 0.000 0.790 44 P CB -0.117 31.373 31.700 -0.350 0.000 0.780 45 A N -1.405 121.107 122.820 -0.513 0.000 2.308 45 A HA 0.109 4.429 4.320 0.000 0.000 0.217 45 A C 1.927 179.400 177.584 -0.186 0.000 1.216 45 A CA 0.329 52.164 52.037 -0.337 0.000 0.864 45 A CB -0.806 17.808 19.000 -0.642 0.000 0.902 45 A HN 0.007 nan 8.150 nan 0.000 0.499 46 S N 0.630 116.202 115.700 -0.214 0.000 2.537 46 S HA -0.112 4.358 4.470 0.000 0.000 0.240 46 S C 1.587 176.052 174.600 -0.225 0.000 0.981 46 S CA 1.146 59.289 58.200 -0.096 0.000 0.948 46 S CB -0.193 62.972 63.200 -0.058 0.000 0.759 46 S HN 0.680 nan 8.310 nan 0.000 0.531 47 K N 0.192 120.245 120.400 -0.578 0.000 2.280 47 K HA -0.056 4.264 4.320 0.000 0.000 0.202 47 K C -0.076 176.095 176.600 -0.715 0.000 1.047 47 K CA 0.552 56.353 56.287 -0.810 0.000 0.942 47 K CB 0.071 31.745 32.500 -1.375 0.000 0.739 47 K HN 0.394 nan 8.250 nan 0.000 0.457 48 W N 1.382 122.726 121.300 0.073 0.000 2.471 48 W HA 0.147 4.807 4.660 0.000 0.000 0.318 48 W C 1.043 177.606 176.519 0.072 0.000 1.034 48 W CA -1.309 56.094 57.345 0.096 0.000 1.224 48 W CB 1.275 30.855 29.460 0.200 0.000 1.335 48 W HN 0.010 nan 8.180 nan 0.000 0.452 49 E N 2.348 122.665 120.200 0.194 0.000 2.108 49 E HA -0.328 4.022 4.350 0.000 0.000 0.203 49 E C 2.145 178.777 176.600 0.052 0.000 1.022 49 E CA 2.413 58.874 56.400 0.102 0.000 0.823 49 E CB 0.049 29.789 29.700 0.067 0.000 0.744 49 E HN 0.428 nan 8.360 nan 0.000 0.456 50 Q N -0.876 118.886 119.800 -0.063 0.000 2.500 50 Q HA -0.159 4.181 4.340 0.000 0.000 0.213 50 Q C 0.444 176.227 176.000 -0.361 0.000 0.974 50 Q CA 1.078 56.715 55.803 -0.276 0.000 0.918 50 Q CB -0.192 28.256 28.738 -0.484 0.000 0.980 50 Q HN 0.490 nan 8.270 nan 0.000 0.505 51 Y N 0.697 121.153 120.300 0.260 0.000 2.588 51 Y HA 0.250 4.801 4.550 0.000 0.000 0.247 51 Y C 1.571 177.678 175.900 0.345 0.000 1.157 51 Y CA -0.430 57.882 58.100 0.353 0.000 1.215 51 Y CB 0.718 39.442 38.460 0.440 0.000 1.245 51 Y HN 0.213 nan 8.280 nan 0.000 0.534 52 K N -0.138 120.451 120.400 0.314 0.000 2.334 52 K HA 0.123 4.443 4.320 0.000 0.000 0.195 52 K C 1.146 177.864 176.600 0.196 0.000 1.045 52 K CA 0.542 56.972 56.287 0.238 0.000 1.004 52 K CB 0.114 32.708 32.500 0.156 0.000 0.837 52 K HN 0.105 nan 8.250 nan 0.000 0.510 53 K N 0.873 121.375 120.400 0.170 0.000 2.186 53 K HA 0.111 4.431 4.320 0.000 0.000 0.202 53 K C 0.015 176.687 176.600 0.120 0.000 1.052 53 K CA 0.435 56.797 56.287 0.126 0.000 0.965 53 K CB 0.379 32.937 32.500 0.097 0.000 0.746 53 K HN -0.022 nan 8.250 nan 0.000 0.457 54 S N -0.248 115.539 115.700 0.145 0.000 2.538 54 S HA 0.323 4.793 4.470 0.000 0.000 0.288 54 S C 0.029 174.660 174.600 0.052 0.000 1.108 54 S CA -0.762 57.487 58.200 0.082 0.000 0.971 54 S CB 2.459 65.686 63.200 0.045 0.000 1.041 54 S HN 0.055 nan 8.310 nan 0.000 0.483 55 R N 0.964 121.411 120.500 -0.088 0.000 2.193 55 R HA -0.022 4.318 4.340 0.000 0.000 0.213 55 R C 2.207 177.988 176.300 -0.865 0.000 1.055 55 R CA 1.542 57.387 56.100 -0.425 0.000 0.995 55 R CB -0.261 29.866 30.300 -0.289 0.000 0.893 55 R HN 0.840 nan 8.270 nan 0.000 0.459 56 T N -2.312 111.997 114.554 -0.410 0.000 2.985 56 T HA -0.092 4.259 4.350 0.000 0.000 0.266 56 T C 1.935 176.503 174.700 -0.220 0.000 1.076 56 T CA 0.948 62.854 62.100 -0.324 0.000 1.135 56 T CB -0.205 68.572 68.868 -0.150 0.000 0.890 56 T HN 0.224 nan 8.240 nan 0.000 0.480 57 S N 2.055 117.703 115.700 -0.086 0.000 2.374 57 S HA -0.154 4.317 4.470 0.000 0.000 0.227 57 S C 1.961 176.736 174.600 0.291 0.000 1.037 57 S CA 1.233 59.533 58.200 0.166 0.000 1.024 57 S CB -1.256 62.132 63.200 0.312 0.000 0.861 57 S HN 0.916 nan 8.310 nan 0.000 0.456 58 W N 0.881 122.277 121.300 0.161 0.000 3.290 58 W HA 0.552 5.212 4.660 0.000 0.000 0.287 58 W C 0.942 177.414 176.519 -0.077 0.000 1.288 58 W CA -0.197 57.074 57.345 -0.123 0.000 1.725 58 W CB -0.901 28.427 29.460 -0.221 0.000 1.103 58 W HN 0.600 nan 8.180 nan 0.000 0.670 59 G N 2.278 110.953 108.800 -0.207 0.000 2.141 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.195 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.195 59 G C 0.487 175.214 174.900 -0.288 0.000 1.012 59 G CA 0.077 45.078 45.100 -0.166 0.000 0.696 59 G HN 0.391 nan 8.290 nan 0.000 0.508 60 I N 0.689 120.788 120.570 -0.784 0.000 2.567 60 I HA -0.136 4.034 4.170 0.000 0.000 0.257 60 I C 1.988 178.009 176.117 -0.160 0.000 1.184 60 I CA 1.860 62.803 61.300 -0.594 0.000 1.451 60 I CB 0.053 37.529 38.000 -0.873 0.000 1.089 60 I HN 0.447 nan 8.210 nan 0.000 0.441 61 N N -0.003 118.614 118.700 -0.137 0.000 2.235 61 N HA -0.059 4.681 4.740 0.000 0.000 0.209 61 N C 1.376 176.895 175.510 0.015 0.000 1.122 61 N CA 0.228 53.277 53.050 -0.002 0.000 0.845 61 N CB -0.241 38.229 38.487 -0.028 0.000 1.004 61 N HN 0.246 nan 8.380 nan 0.000 0.499 62 V N 1.051 120.960 119.914 -0.008 0.000 2.392 62 V HA -0.154 3.966 4.120 0.000 0.000 0.249 62 V C 2.078 178.174 176.094 0.004 0.000 1.059 62 V CA 1.453 63.751 62.300 -0.005 0.000 1.051 62 V CB -0.253 31.562 31.823 -0.013 0.000 0.658 62 V HN 0.299 nan 8.190 nan 0.000 0.455 63 L N -0.136 121.096 121.223 0.015 0.000 2.044 63 L HA 0.305 4.645 4.340 0.000 0.000 0.205 63 L C 1.440 178.335 176.870 0.042 0.000 1.075 63 L CA 0.988 55.815 54.840 -0.023 0.000 0.747 63 L CB -1.110 40.866 42.059 -0.138 0.000 0.903 63 L HN 0.569 nan 8.230 nan 0.000 0.435 64 G N -0.516 108.355 108.800 0.119 0.000 2.728 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.294 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.294 64 G C -0.530 174.507 174.900 0.229 0.000 1.342 64 G CA -0.432 44.756 45.100 0.147 0.000 0.866 64 G HN 0.188 nan 8.290 nan 0.000 0.534 65 S N -0.558 115.281 115.700 0.232 0.000 2.638 65 S HA 0.899 5.369 4.470 0.000 0.000 0.298 65 S C -0.284 174.537 174.600 0.369 0.000 1.111 65 S CA 0.165 58.545 58.200 0.300 0.000 1.027 65 S CB 1.476 64.787 63.200 0.185 0.000 1.064 65 S HN 1.473 nan 8.310 nan 0.000 0.525 66 F N 0.166 120.197 119.950 0.134 0.000 2.629 66 F HA 0.892 5.420 4.527 0.000 0.000 0.316 66 F C -1.616 174.274 175.800 0.149 0.000 1.081 66 F CA -1.441 56.647 58.000 0.146 0.000 0.954 66 F CB 1.058 40.145 39.000 0.145 0.000 1.337 66 F HN 0.463 nan 8.300 nan 0.000 0.474 67 L N 2.556 123.855 121.223 0.127 0.000 2.408 67 L HA 0.824 5.164 4.340 0.000 0.000 0.268 67 L C -1.750 175.250 176.870 0.217 0.000 0.986 67 L CA -0.657 54.203 54.840 0.035 0.000 0.820 67 L CB 2.198 44.319 42.059 0.103 0.000 1.303 67 L HN 0.672 nan 8.230 nan 0.000 0.411 68 V N 3.847 123.840 119.914 0.133 0.000 2.495 68 V HA 0.545 4.665 4.120 0.000 0.000 0.298 68 V C -0.599 175.672 176.094 0.296 0.000 1.031 68 V CA -0.599 61.837 62.300 0.227 0.000 0.871 68 V CB 1.753 33.677 31.823 0.168 0.000 0.988 68 V HN 0.776 nan 8.190 nan 0.000 0.432 69 E N 4.772 125.166 120.200 0.324 0.000 2.187 69 E HA 0.616 4.966 4.350 0.000 0.000 0.268 69 E C -1.271 175.478 176.600 0.248 0.000 0.896 69 E CA -0.585 56.026 56.400 0.351 0.000 0.766 69 E CB 2.806 32.747 29.700 0.402 0.000 1.142 69 E HN 0.525 nan 8.360 nan 0.000 0.408 70 I N 2.474 123.173 120.570 0.214 0.000 2.410 70 I HA 0.201 4.371 4.170 0.000 0.000 0.286 70 I C -0.263 175.934 176.117 0.134 0.000 1.009 70 I CA -0.494 60.896 61.300 0.150 0.000 1.111 70 I CB 1.611 39.681 38.000 0.117 0.000 1.262 70 I HN 0.485 nan 8.210 nan 0.000 0.443 71 E N 5.655 125.927 120.200 0.120 0.000 2.175 71 E HA 0.690 5.040 4.350 0.000 0.000 0.278 71 E C -0.757 175.884 176.600 0.070 0.000 0.969 71 E CA -0.532 55.928 56.400 0.098 0.000 0.796 71 E CB 1.620 31.381 29.700 0.103 0.000 1.104 71 E HN 0.712 nan 8.360 nan 0.000 0.395 72 A N 2.495 125.345 122.820 0.050 0.000 2.252 72 A HA 0.250 4.571 4.320 0.000 0.000 0.305 72 A C 1.119 178.715 177.584 0.020 0.000 1.097 72 A CA 0.067 52.123 52.037 0.033 0.000 0.849 72 A CB 0.593 19.599 19.000 0.010 0.000 1.142 72 A HN 0.854 nan 8.150 nan 0.000 0.499 73 T N -1.692 112.869 114.554 0.012 0.000 3.025 73 T HA -0.128 4.222 4.350 0.000 0.000 0.270 73 T C 0.681 175.376 174.700 -0.008 0.000 1.126 73 T CA 1.561 63.665 62.100 0.006 0.000 1.105 73 T CB -0.363 68.509 68.868 0.007 0.000 0.884 73 T HN 0.734 nan 8.240 nan 0.000 0.522 74 D N 0.427 120.810 120.400 -0.027 0.000 2.349 74 D HA 0.219 4.860 4.640 0.000 0.000 0.214 74 D C 1.636 177.924 176.300 -0.020 0.000 1.063 74 D CA 0.522 54.499 54.000 -0.038 0.000 0.847 74 D CB -0.491 40.259 40.800 -0.082 0.000 0.933 74 D HN 0.558 nan 8.370 nan 0.000 0.513 75 G N -0.036 108.764 108.800 -0.001 0.000 2.195 75 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 75 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 75 G C 0.432 175.348 174.900 0.026 0.000 0.984 75 G CA 0.292 45.403 45.100 0.018 0.000 0.633 75 G HN 0.446 nan 8.290 nan 0.000 0.525 76 T N 0.910 115.467 114.554 0.005 0.000 2.919 76 T HA 0.491 4.841 4.350 0.000 0.000 0.302 76 T C 0.207 174.934 174.700 0.044 0.000 1.031 76 T CA 0.282 62.388 62.100 0.010 0.000 1.127 76 T CB 2.307 71.156 68.868 -0.032 0.000 0.952 76 T HN 0.590 nan 8.240 nan 0.000 0.540 77 V N 2.303 122.260 119.914 0.072 0.000 2.531 77 V HA 0.717 4.838 4.120 0.000 0.000 0.301 77 V C 0.564 176.704 176.094 0.076 0.000 1.034 77 V CA -0.864 61.511 62.300 0.124 0.000 0.865 77 V CB 1.932 33.884 31.823 0.215 0.000 0.995 77 V HN 1.045 nan 8.190 nan 0.000 0.424 78 G N 3.503 112.340 108.800 0.063 0.000 2.420 78 G HA2 0.856 4.817 3.960 0.000 0.000 0.331 78 G HA3 0.856 4.817 3.960 0.000 0.000 0.331 78 G C -1.254 173.692 174.900 0.077 0.000 1.168 78 G CA -0.456 44.604 45.100 -0.068 0.000 0.936 78 G HN 0.727 nan 8.290 nan 0.000 0.479 79 F N -0.962 119.088 119.950 0.167 0.000 2.711 79 F HA 0.915 5.443 4.527 0.000 0.000 0.313 79 F C -0.357 175.538 175.800 0.158 0.000 1.141 79 F CA -1.802 56.294 58.000 0.160 0.000 0.941 79 F CB 1.406 40.512 39.000 0.177 0.000 1.349 79 F HN 0.944 nan 8.300 nan 0.000 0.464 80 A N 0.348 123.407 122.820 0.398 0.000 2.608 80 A HA 0.754 5.074 4.320 0.000 0.000 0.292 80 A C -1.403 176.172 177.584 -0.014 0.000 1.066 80 A CA -0.347 51.783 52.037 0.154 0.000 0.676 80 A CB 1.486 20.363 19.000 -0.204 0.000 1.277 80 A HN 1.231 nan 8.150 nan 0.000 0.413 81 T N -0.816 113.666 114.554 -0.120 0.000 2.916 81 T HA 0.849 5.199 4.350 0.000 0.000 0.292 81 T C -0.010 174.514 174.700 -0.294 0.000 1.055 81 T CA 0.363 62.299 62.100 -0.273 0.000 1.009 81 T CB 1.679 70.410 68.868 -0.229 0.000 1.118 81 T HN 2.238 nan 8.240 nan 0.000 0.497 82 G N 1.538 110.175 108.800 -0.271 0.000 2.548 82 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 82 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 82 G C -1.238 173.926 174.900 0.441 0.000 1.349 82 G CA -0.864 44.302 45.100 0.111 0.000 0.792 82 G HN 0.908 nan 8.290 nan 0.000 0.481 83 F N -0.598 119.595 119.950 0.404 0.000 2.378 83 F HA 0.713 5.240 4.527 0.000 0.000 0.325 83 F C 0.957 177.038 175.800 0.470 0.000 1.097 83 F CA 0.006 58.242 58.000 0.392 0.000 1.079 83 F CB 2.077 41.262 39.000 0.308 0.000 1.240 83 F HN 1.237 nan 8.300 nan 0.000 0.519 84 G N 0.646 109.468 108.800 0.036 0.000 3.302 84 G HA2 0.245 4.205 3.960 0.000 0.000 0.216 84 G HA3 0.245 4.205 3.960 0.000 0.000 0.216 84 G C 0.727 175.485 174.900 -0.236 0.000 1.008 84 G CA 0.041 44.949 45.100 -0.321 0.000 0.852 84 G HN 1.807 nan 8.290 nan 0.000 0.485 85 G N 1.530 110.338 108.800 0.014 0.000 2.602 85 G HA2 -0.198 3.762 3.960 0.000 0.000 0.306 85 G HA3 -0.198 3.762 3.960 0.000 0.000 0.306 85 G C -0.523 174.338 174.900 -0.065 0.000 1.301 85 G CA 1.357 46.484 45.100 0.046 0.000 0.974 85 G HN 0.625 nan 8.290 nan 0.000 0.547 86 P HA -0.051 nan 4.420 nan 0.000 0.214 86 P C -0.818 176.427 177.300 -0.092 0.000 1.163 86 P CA 3.178 66.255 63.100 -0.039 0.000 0.889 86 P CB -0.671 31.030 31.700 0.001 0.000 0.790 87 P HA -0.152 nan 4.420 nan 0.000 0.218 87 P C 1.286 178.540 177.300 -0.077 0.000 1.149 87 P CA 1.886 64.917 63.100 -0.114 0.000 0.817 87 P CB -0.446 31.155 31.700 -0.165 0.000 0.785 88 A N -0.083 122.579 122.820 -0.263 0.000 1.873 88 A HA -0.152 4.168 4.320 0.000 0.000 0.215 88 A C 2.562 179.968 177.584 -0.296 0.000 1.186 88 A CA 1.715 53.482 52.037 -0.450 0.000 0.616 88 A CB -1.691 16.574 19.000 -1.226 0.000 0.823 88 A HN 0.236 nan 8.150 nan 0.000 0.442 89 C N -2.910 116.251 119.300 -0.233 0.000 2.425 89 C HA -0.132 4.329 4.460 0.000 0.000 0.277 89 C C 2.315 177.453 174.990 0.247 0.000 1.280 89 C CA 0.560 59.610 59.018 0.052 0.000 1.744 89 C CB -1.665 26.141 27.740 0.109 0.000 1.989 89 C HN 0.840 nan 8.230 nan 0.000 0.491 90 W N 1.199 122.497 121.300 -0.003 0.000 2.335 90 W HA -0.117 4.544 4.660 0.000 0.000 0.311 90 W C 2.177 178.813 176.519 0.195 0.000 1.213 90 W CA 1.373 58.776 57.345 0.098 0.000 1.274 90 W CB -0.321 29.073 29.460 -0.110 0.000 1.148 90 W HN 0.208 nan 8.180 nan 0.000 0.498 91 L N -0.644 120.809 121.223 0.383 0.000 2.093 91 L HA -0.219 4.121 4.340 0.000 0.000 0.208 91 L C 2.254 179.199 176.870 0.125 0.000 1.085 91 L CA 0.846 55.834 54.840 0.246 0.000 0.755 91 L CB -1.241 41.016 42.059 0.329 0.000 0.904 91 L HN -0.152 nan 8.230 nan 0.000 0.435 92 V N -0.337 119.678 119.914 0.168 0.000 2.282 92 V HA -0.349 3.771 4.120 0.000 0.000 0.249 92 V C 2.497 178.500 176.094 -0.150 0.000 1.057 92 V CA 1.917 64.270 62.300 0.089 0.000 1.032 92 V CB -0.696 31.056 31.823 -0.119 0.000 0.645 92 V HN 0.492 nan 8.190 nan 0.000 0.447 93 H N -1.061 117.999 119.070 -0.017 0.000 2.384 93 H HA 0.020 4.576 4.556 0.000 0.000 0.300 93 H C 2.459 177.562 175.328 -0.373 0.000 1.057 93 H CA 1.155 57.064 56.048 -0.231 0.000 1.370 93 H CB -0.116 29.378 29.762 -0.447 0.000 1.417 93 H HN 0.410 nan 8.280 nan 0.000 0.527 94 Q N 0.011 119.574 119.800 -0.395 0.000 2.119 94 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 94 Q C 1.857 177.681 176.000 -0.294 0.000 0.972 94 Q CA 1.298 56.784 55.803 -0.529 0.000 0.847 94 Q CB 0.023 28.114 28.738 -1.077 0.000 0.903 94 Q HN 0.692 nan 8.270 nan 0.000 0.433 95 H N -1.920 116.921 119.070 -0.381 0.000 2.338 95 H HA 0.060 4.616 4.556 0.000 0.000 0.291 95 H C 1.356 176.495 175.328 -0.315 0.000 0.989 95 H CA 0.118 55.923 56.048 -0.405 0.000 1.281 95 H CB 0.498 29.893 29.762 -0.611 0.000 1.484 95 H HN 0.067 nan 8.280 nan 0.000 0.576 96 F N 1.578 121.616 119.950 0.147 0.000 2.367 96 F HA 0.004 4.531 4.527 0.000 0.000 0.298 96 F C 2.418 178.269 175.800 0.085 0.000 1.094 96 F CA 0.816 58.914 58.000 0.165 0.000 1.409 96 F CB -0.497 38.574 39.000 0.118 0.000 1.064 96 F HN 0.289 nan 8.300 nan 0.000 0.528 97 E N 1.368 121.632 120.200 0.106 0.000 2.130 97 E HA -0.283 4.067 4.350 0.000 0.000 0.196 97 E C 2.422 179.002 176.600 -0.033 0.000 0.998 97 E CA 1.593 58.012 56.400 0.033 0.000 0.806 97 E CB -0.090 29.601 29.700 -0.016 0.000 0.738 97 E HN 0.484 nan 8.360 nan 0.000 0.459 98 R N -0.348 120.040 120.500 -0.187 0.000 2.159 98 R HA -0.165 4.175 4.340 0.000 0.000 0.237 98 R C 1.611 177.724 176.300 -0.312 0.000 1.131 98 R CA 1.735 57.643 56.100 -0.321 0.000 0.982 98 R CB -0.583 29.410 30.300 -0.512 0.000 0.868 98 R HN 0.176 nan 8.270 nan 0.000 0.453 99 F N 0.903 120.890 119.950 0.062 0.000 2.569 99 F HA 0.200 4.727 4.527 0.000 0.000 0.295 99 F C 1.924 177.752 175.800 0.046 0.000 1.115 99 F CA 0.357 58.391 58.000 0.057 0.000 1.450 99 F CB -0.022 39.021 39.000 0.072 0.000 1.107 99 F HN -0.106 nan 8.300 nan 0.000 0.563 100 L N -0.553 120.786 121.223 0.193 0.000 2.200 100 L HA 0.069 4.409 4.340 0.000 0.000 0.200 100 L C 0.750 177.667 176.870 0.079 0.000 1.072 100 L CA -0.012 54.905 54.840 0.129 0.000 0.787 100 L CB -0.326 41.807 42.059 0.123 0.000 0.957 100 L HN -0.150 nan 8.230 nan 0.000 0.459 101 I N 1.964 122.565 120.570 0.053 0.000 2.741 101 I HA -0.014 4.156 4.170 0.000 0.000 0.288 101 I C 1.485 177.622 176.117 0.033 0.000 1.192 101 I CA 1.281 62.602 61.300 0.035 0.000 1.426 101 I CB -0.673 37.334 38.000 0.012 0.000 1.367 101 I HN 0.515 nan 8.210 nan 0.000 0.563 102 G N 4.583 113.405 108.800 0.036 0.000 2.199 102 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 102 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 102 G C 0.495 175.420 174.900 0.041 0.000 0.982 102 G CA 0.173 45.294 45.100 0.034 0.000 0.632 102 G HN 1.043 nan 8.290 nan 0.000 0.529 103 A N 0.031 122.880 122.820 0.049 0.000 2.322 103 A HA 0.547 4.867 4.320 0.000 0.000 0.269 103 A C 0.252 177.861 177.584 0.041 0.000 1.094 103 A CA 0.336 52.401 52.037 0.047 0.000 0.807 103 A CB 0.491 19.526 19.000 0.058 0.000 1.047 103 A HN 0.346 nan 8.150 nan 0.000 0.487 104 D N 1.984 122.398 120.400 0.024 0.000 2.339 104 D HA 0.165 4.805 4.640 0.000 0.000 0.256 104 D C -1.391 174.890 176.300 -0.031 0.000 1.214 104 D CA -1.577 52.432 54.000 0.015 0.000 0.877 104 D CB 1.172 41.960 40.800 -0.019 0.000 1.111 104 D HN 0.228 nan 8.370 nan 0.000 0.478 105 P HA -0.114 nan 4.420 nan 0.000 0.223 105 P C 0.892 178.052 177.300 -0.234 0.000 1.144 105 P CA 0.617 63.674 63.100 -0.072 0.000 0.783 105 P CB 0.334 32.050 31.700 0.027 0.000 0.771 106 R N -0.537 119.768 120.500 -0.325 0.000 2.276 106 R HA 0.052 4.392 4.340 0.000 0.000 0.203 106 R C 0.557 176.681 176.300 -0.294 0.000 1.017 106 R CA 0.265 56.103 56.100 -0.437 0.000 1.010 106 R CB -0.486 29.471 30.300 -0.570 0.000 0.900 106 R HN 0.148 nan 8.270 nan 0.000 0.469 107 N N 1.129 119.714 118.700 -0.191 0.000 3.243 107 N HA -0.030 4.711 4.740 0.000 0.000 0.310 107 N C 0.772 176.227 175.510 -0.092 0.000 1.313 107 N CA 0.307 53.290 53.050 -0.112 0.000 1.204 107 N CB 0.627 39.081 38.487 -0.056 0.000 1.483 107 N HN 0.230 nan 8.380 nan 0.000 0.553 108 T N -2.346 112.118 114.554 -0.149 0.000 2.788 108 T HA -0.099 4.251 4.350 0.000 0.000 0.268 108 T C 1.579 176.310 174.700 0.050 0.000 1.044 108 T CA 0.912 62.955 62.100 -0.095 0.000 1.139 108 T CB 0.108 68.858 68.868 -0.196 0.000 0.867 108 T HN 0.098 nan 8.240 nan 0.000 0.454 109 N N 1.381 120.109 118.700 0.046 0.000 2.142 109 N HA 0.031 4.771 4.740 0.000 0.000 0.186 109 N C 1.781 177.358 175.510 0.112 0.000 1.023 109 N CA 0.971 54.078 53.050 0.095 0.000 0.852 109 N CB -0.666 37.858 38.487 0.062 0.000 0.998 109 N HN 0.326 nan 8.380 nan 0.000 0.424 110 L N 1.221 122.479 121.223 0.058 0.000 1.994 110 L HA -0.020 4.320 4.340 0.000 0.000 0.208 110 L C 1.990 178.879 176.870 0.031 0.000 1.071 110 L CA 1.366 56.233 54.840 0.043 0.000 0.745 110 L CB -0.690 41.385 42.059 0.026 0.000 0.892 110 L HN 0.098 nan 8.230 nan 0.000 0.431 111 L N -1.511 119.734 121.223 0.036 0.000 2.083 111 L HA -0.230 4.111 4.340 0.000 0.000 0.209 111 L C 2.483 179.346 176.870 -0.012 0.000 1.083 111 L CA 1.540 56.389 54.840 0.015 0.000 0.752 111 L CB -0.755 41.327 42.059 0.038 0.000 0.899 111 L HN 0.344 nan 8.230 nan 0.000 0.433 112 F N 1.121 121.046 119.950 -0.041 0.000 2.113 112 F HA -0.176 4.351 4.527 0.000 0.000 0.297 112 F C 2.582 178.372 175.800 -0.016 0.000 1.103 112 F CA 1.479 59.461 58.000 -0.029 0.000 1.248 112 F CB -0.103 38.899 39.000 0.004 0.000 0.999 112 F HN -0.011 nan 8.300 nan 0.000 0.475 113 E N 0.820 121.006 120.200 -0.023 0.000 2.085 113 E HA -0.184 4.166 4.350 0.000 0.000 0.194 113 E C 1.145 177.632 176.600 -0.189 0.000 0.994 113 E CA 0.849 57.206 56.400 -0.073 0.000 0.801 113 E CB -0.664 29.074 29.700 0.063 0.000 0.743 113 E HN 0.605 nan 8.360 nan 0.000 0.453 117 R N 0.857 121.297 120.500 -0.100 0.000 2.115 117 R HA 0.090 4.430 4.340 0.000 0.000 0.230 117 R C 1.991 178.270 176.300 -0.035 0.000 1.111 117 R CA 1.130 57.199 56.100 -0.052 0.000 0.976 117 R CB -0.193 30.125 30.300 0.031 0.000 0.870 117 R HN 0.375 nan 8.270 nan 0.000 0.445 118 A N 0.888 123.682 122.820 -0.043 0.000 2.119 118 A HA -0.021 4.299 4.320 0.000 0.000 0.216 118 A C 1.152 178.961 177.584 0.374 0.000 1.152 118 A CA 0.738 52.885 52.037 0.182 0.000 0.708 118 A CB -0.044 19.084 19.000 0.212 0.000 0.805 118 A HN 0.355 nan 8.150 nan 0.000 0.460 122 Y N 0.288 120.206 120.300 -0.638 0.000 2.728 122 Y HA 0.887 5.438 4.550 0.000 0.000 0.256 122 Y C 0.835 176.544 175.900 -0.319 0.000 1.112 122 Y CA -0.457 57.356 58.100 -0.478 0.000 1.240 122 Y CB 0.120 38.180 38.460 -0.668 0.000 1.337 122 Y HN 0.153 nan 8.280 nan 0.000 0.559 123 G N 0.631 109.027 108.800 -0.673 0.000 3.267 123 G HA2 0.409 4.370 3.960 0.000 0.000 0.200 123 G HA3 0.409 4.370 3.960 0.000 0.000 0.200 123 G C 0.384 175.073 174.900 -0.352 0.000 1.603 123 G CA -0.107 44.664 45.100 -0.549 0.000 0.753 123 G HN 0.098 nan 8.290 nan 0.000 0.755 124 R N -1.439 118.823 120.500 -0.397 0.000 3.471 124 R HA -0.148 4.192 4.340 0.000 0.000 0.317 124 R C 0.077 176.390 176.300 0.022 0.000 0.656 124 R CA 2.060 58.061 56.100 -0.165 0.000 1.624 124 R CB -1.205 29.048 30.300 -0.077 0.000 1.657 124 R HN 0.470 nan 8.270 nan 0.000 0.468 125 K N -0.813 119.474 120.400 -0.188 0.000 2.522 125 K HA 0.553 4.873 4.320 0.000 0.000 0.275 125 K C 0.128 176.294 176.600 -0.724 0.000 1.006 125 K CA -0.283 55.690 56.287 -0.523 0.000 0.890 125 K CB 2.422 34.753 32.500 -0.282 0.000 1.475 125 K HN 0.262 nan 8.250 nan 0.000 0.441 126 G N 0.700 108.641 108.800 -1.432 0.000 2.553 126 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 126 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 126 G C 0.432 175.193 174.900 -0.232 0.000 1.277 126 G CA 0.178 44.925 45.100 -0.590 0.000 0.910 126 G HN 0.537 nan 8.290 nan 0.000 0.576 127 L N 2.095 123.237 121.223 -0.135 0.000 2.010 127 L HA -0.021 4.319 4.340 0.000 0.000 0.219 127 L C 0.560 177.426 176.870 -0.007 0.000 1.077 127 L CA 3.846 58.622 54.840 -0.106 0.000 0.773 127 L CB -1.402 40.575 42.059 -0.137 0.000 0.892 127 L HN 0.492 nan 8.230 nan 0.000 0.436 128 P HA -0.163 nan 4.420 nan 0.000 0.216 128 P C 1.844 179.195 177.300 0.085 0.000 1.150 128 P CA 1.338 64.499 63.100 0.103 0.000 0.837 128 P CB -0.118 31.541 31.700 -0.069 0.000 0.786 129 I N -0.809 119.791 120.570 0.049 0.000 2.439 129 I HA -0.091 4.079 4.170 0.000 0.000 0.251 129 I C 2.158 178.449 176.117 0.289 0.000 1.139 129 I CA 1.042 62.447 61.300 0.174 0.000 1.438 129 I CB -1.954 36.196 38.000 0.249 0.000 1.085 129 I HN -0.098 nan 8.210 nan 0.000 0.427 130 A N 0.802 123.816 122.820 0.323 0.000 1.969 130 A HA -0.095 4.225 4.320 0.000 0.000 0.218 130 A C 2.541 180.371 177.584 0.410 0.000 1.169 130 A CA 1.410 53.732 52.037 0.476 0.000 0.635 130 A CB -0.763 18.555 19.000 0.531 0.000 0.810 130 A HN 0.234 nan 8.150 nan 0.000 0.445 131 V N 0.277 120.358 119.914 0.278 0.000 2.307 131 V HA -0.257 3.863 4.120 0.000 0.000 0.245 131 V C 2.400 178.573 176.094 0.131 0.000 1.045 131 V CA 1.990 64.459 62.300 0.283 0.000 1.024 131 V CB -0.696 31.273 31.823 0.244 0.000 0.651 131 V HN 0.578 nan 8.190 nan 0.000 0.449 132 I N 0.128 120.652 120.570 -0.076 0.000 2.264 132 I HA -0.231 3.939 4.170 0.000 0.000 0.248 132 I C 2.573 178.734 176.117 0.073 0.000 1.111 132 I CA 1.511 62.693 61.300 -0.196 0.000 1.382 132 I CB -0.432 37.438 38.000 -0.216 0.000 1.060 132 I HN 0.269 nan 8.210 nan 0.000 0.418 133 S N 0.477 116.287 115.700 0.184 0.000 2.359 133 S HA -0.149 4.321 4.470 0.000 0.000 0.224 133 S C 2.097 176.752 174.600 0.092 0.000 1.035 133 S CA 1.401 59.709 58.200 0.180 0.000 1.018 133 S CB -0.367 62.983 63.200 0.250 0.000 0.876 133 S HN 0.241 nan 8.310 nan 0.000 0.448 134 V N 1.978 121.961 119.914 0.116 0.000 2.427 134 V HA -0.129 3.991 4.120 0.000 0.000 0.248 134 V C 2.042 178.148 176.094 0.021 0.000 1.051 134 V CA 1.351 63.641 62.300 -0.016 0.000 1.048 134 V CB -0.696 31.079 31.823 -0.079 0.000 0.666 134 V HN 0.438 nan 8.190 nan 0.000 0.456 135 I N 0.479 121.103 120.570 0.090 0.000 2.226 135 I HA -0.255 3.915 4.170 0.000 0.000 0.245 135 I C 2.355 178.528 176.117 0.094 0.000 1.100 135 I CA 2.147 63.498 61.300 0.087 0.000 1.374 135 I CB -0.393 37.637 38.000 0.049 0.000 1.057 135 I HN 0.386 nan 8.210 nan 0.000 0.413 136 D N 1.026 121.496 120.400 0.116 0.000 2.117 136 D HA -0.167 4.473 4.640 0.000 0.000 0.197 136 D C 2.254 178.725 176.300 0.285 0.000 0.987 136 D CA 1.232 55.347 54.000 0.193 0.000 0.829 136 D CB -0.011 40.931 40.800 0.236 0.000 0.961 136 D HN 0.218 nan 8.370 nan 0.000 0.460 137 L N -0.038 121.284 121.223 0.166 0.000 2.083 137 L HA -0.090 4.250 4.340 0.000 0.000 0.209 137 L C 2.558 179.596 176.870 0.279 0.000 1.083 137 L CA 1.030 55.974 54.840 0.174 0.000 0.752 137 L CB -0.482 41.355 42.059 -0.371 0.000 0.899 137 L HN 0.097 nan 8.230 nan 0.000 0.433 138 A N 0.062 122.970 122.820 0.146 0.000 1.930 138 A HA -0.141 4.179 4.320 0.000 0.000 0.217 138 A C 2.250 179.911 177.584 0.128 0.000 1.175 138 A CA 1.252 53.378 52.037 0.149 0.000 0.627 138 A CB -0.562 18.520 19.000 0.137 0.000 0.815 138 A HN 0.347 nan 8.150 nan 0.000 0.443 139 L N -2.657 118.627 121.223 0.101 0.000 2.017 139 L HA -0.211 4.129 4.340 0.000 0.000 0.208 139 L C 2.599 179.423 176.870 -0.077 0.000 1.073 139 L CA 1.383 56.211 54.840 -0.020 0.000 0.745 139 L CB -0.518 41.475 42.059 -0.110 0.000 0.894 139 L HN 0.602 nan 8.230 nan 0.000 0.432 140 W N 0.503 121.833 121.300 0.050 0.000 2.363 140 W HA -0.218 4.442 4.660 0.000 0.000 0.296 140 W C 2.377 178.794 176.519 -0.170 0.000 1.212 140 W CA 1.361 58.683 57.345 -0.038 0.000 1.260 140 W CB -0.296 29.174 29.460 0.016 0.000 1.131 140 W HN 0.227 nan 8.180 nan 0.000 0.530 141 D N 0.028 120.514 120.400 0.145 0.000 2.117 141 D HA -0.200 4.440 4.640 0.000 0.000 0.197 141 D C 2.036 178.290 176.300 -0.077 0.000 0.987 141 D CA 1.274 55.257 54.000 -0.029 0.000 0.829 141 D CB -0.276 40.565 40.800 0.069 0.000 0.961 141 D HN -0.003 nan 8.370 nan 0.000 0.460 142 L N 0.213 121.420 121.223 -0.027 0.000 2.017 142 L HA -0.052 4.288 4.340 0.000 0.000 0.208 142 L C 2.105 178.981 176.870 0.011 0.000 1.073 142 L CA 1.521 56.352 54.840 -0.016 0.000 0.745 142 L CB -0.637 41.433 42.059 0.018 0.000 0.894 142 L HN 0.172 nan 8.230 nan 0.000 0.432 143 L N -0.665 120.558 121.223 -0.000 0.000 2.042 143 L HA -0.141 4.199 4.340 0.000 0.000 0.210 143 L C 2.543 179.450 176.870 0.062 0.000 1.076 143 L CA 1.335 56.206 54.840 0.052 0.000 0.749 143 L CB -1.503 40.468 42.059 -0.145 0.000 0.893 143 L HN 0.476 nan 8.230 nan 0.000 0.432 144 G N -0.023 108.772 108.800 -0.008 0.000 2.418 144 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 144 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 144 G C 1.701 176.583 174.900 -0.031 0.000 1.158 144 G CA 0.518 45.596 45.100 -0.036 0.000 0.771 144 G HN 0.303 nan 8.290 nan 0.000 0.545 145 K N -0.078 120.295 120.400 -0.046 0.000 2.057 145 K HA 0.015 4.335 4.320 0.000 0.000 0.206 145 K C 2.562 179.139 176.600 -0.039 0.000 1.050 145 K CA 0.923 57.184 56.287 -0.044 0.000 0.935 145 K CB -0.249 32.217 32.500 -0.058 0.000 0.715 145 K HN 0.199 nan 8.250 nan 0.000 0.439 146 V N 1.507 121.397 119.914 -0.039 0.000 2.343 146 V HA -0.219 3.901 4.120 0.000 0.000 0.247 146 V C 2.000 178.046 176.094 -0.080 0.000 1.051 146 V CA 1.670 63.899 62.300 -0.119 0.000 1.036 146 V CB -0.413 31.249 31.823 -0.269 0.000 0.654 146 V HN 0.274 nan 8.190 nan 0.000 0.451 147 R N -0.198 120.313 120.500 0.019 0.000 2.297 147 R HA 0.096 4.436 4.340 0.000 0.000 0.197 147 R C 0.968 177.270 176.300 0.002 0.000 0.943 147 R CA 0.417 56.538 56.100 0.036 0.000 1.038 147 R CB -0.368 29.985 30.300 0.089 0.000 0.957 147 R HN 0.648 nan 8.270 nan 0.000 0.484 148 N N 1.311 120.005 118.700 -0.011 0.000 2.754 148 N HA -0.180 4.560 4.740 0.000 0.000 0.248 148 N C -1.316 174.184 175.510 -0.016 0.000 1.093 148 N CA 0.459 53.501 53.050 -0.013 0.000 0.699 148 N CB -0.344 38.136 38.487 -0.012 0.000 1.016 148 N HN 0.397 nan 8.380 nan 0.000 0.552 149 E N -0.357 119.828 120.200 -0.024 0.000 2.343 149 E HA 0.468 4.819 4.350 0.000 0.000 0.270 149 E C -2.718 173.844 176.600 -0.062 0.000 0.895 149 E CA -1.929 54.441 56.400 -0.049 0.000 0.767 149 E CB 1.979 31.645 29.700 -0.058 0.000 1.248 149 E HN 0.095 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.275 150 P C 0.725 177.988 177.300 -0.061 0.000 1.228 150 P CA -0.185 62.916 63.100 0.002 0.000 0.786 150 P CB 0.784 32.523 31.700 0.067 0.000 0.927 151 V N 2.265 122.124 119.914 -0.091 0.000 2.392 151 V HA -0.284 3.837 4.120 0.000 0.000 0.249 151 V C 2.056 178.193 176.094 0.072 0.000 1.059 151 V CA 2.200 64.406 62.300 -0.157 0.000 1.051 151 V CB -1.677 29.708 31.823 -0.730 0.000 0.658 151 V HN 0.663 nan 8.190 nan 0.000 0.455 152 Y N 0.688 121.168 120.300 0.300 0.000 2.333 152 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 152 Y C 2.280 178.210 175.900 0.050 0.000 1.144 152 Y CA 1.101 59.281 58.100 0.134 0.000 1.228 152 Y CB -0.519 37.972 38.460 0.052 0.000 0.985 152 Y HN 0.013 nan 8.280 nan 0.000 0.542 153 R N 0.903 121.096 120.500 -0.511 0.000 2.307 153 R HA 0.166 4.506 4.340 0.000 0.000 0.199 153 R C 1.408 177.634 176.300 -0.123 0.000 1.000 153 R CA 0.550 56.419 56.100 -0.387 0.000 1.023 153 R CB -0.302 29.715 30.300 -0.472 0.000 0.908 153 R HN 0.521 nan 8.270 nan 0.000 0.473 154 L N 0.334 121.533 121.223 -0.040 0.000 2.638 154 L HA 0.261 4.602 4.340 0.000 0.000 0.232 154 L C 1.464 178.393 176.870 0.099 0.000 1.099 154 L CA 0.275 55.156 54.840 0.067 0.000 0.883 154 L CB 0.163 42.333 42.059 0.184 0.000 1.136 154 L HN 0.016 nan 8.230 nan 0.000 0.492 155 I N -3.790 116.796 120.570 0.025 0.000 3.762 155 I HA 0.585 4.755 4.170 0.000 0.000 0.333 155 I C 0.834 176.948 176.117 -0.004 0.000 1.566 155 I CA 0.148 61.440 61.300 -0.013 0.000 1.129 155 I CB 0.424 38.336 38.000 -0.147 0.000 1.218 155 I HN 0.086 nan 8.210 nan 0.000 0.456 156 G N 0.243 109.049 108.800 0.010 0.000 2.367 156 G HA2 0.162 4.122 3.960 0.000 0.000 0.181 156 G HA3 0.162 4.122 3.960 0.000 0.000 0.181 156 G C 0.681 175.591 174.900 0.017 0.000 1.000 156 G CA -0.257 44.844 45.100 0.001 0.000 0.693 156 G HN 1.373 nan 8.290 nan 0.000 0.480 157 G N -0.174 108.657 108.800 0.052 0.000 2.584 157 G HA2 0.372 4.333 3.960 0.000 0.000 0.229 157 G HA3 0.372 4.333 3.960 0.000 0.000 0.229 157 G C 0.261 175.283 174.900 0.204 0.000 1.320 157 G CA 1.030 46.193 45.100 0.104 0.000 0.891 157 G HN 2.115 nan 8.290 nan 0.000 0.573 158 A N -0.488 122.441 122.820 0.181 0.000 2.271 158 A HA 0.769 5.090 4.320 0.000 0.000 0.317 158 A C 1.190 178.771 177.584 -0.004 0.000 1.245 158 A CA 0.985 53.069 52.037 0.078 0.000 0.857 158 A CB 0.879 19.921 19.000 0.069 0.000 1.175 158 A HN 2.177 nan 8.150 nan 0.000 0.512 159 T N -0.754 113.767 114.554 -0.055 0.000 3.081 159 T HA 0.209 4.559 4.350 0.000 0.000 0.250 159 T C 0.437 175.092 174.700 -0.075 0.000 1.100 159 T CA 0.584 62.642 62.100 -0.069 0.000 1.038 159 T CB -0.559 68.249 68.868 -0.100 0.000 0.962 159 T HN 0.790 nan 8.240 nan 0.000 0.516 160 K N -0.437 119.912 120.400 -0.085 0.000 2.551 160 K HA 0.587 4.908 4.320 0.000 0.000 0.269 160 K C -0.728 175.818 176.600 -0.089 0.000 0.949 160 K CA -0.805 55.432 56.287 -0.084 0.000 0.849 160 K CB 1.791 34.236 32.500 -0.093 0.000 1.411 160 K HN -0.312 nan 8.250 nan 0.000 0.432 161 E N 0.572 120.729 120.200 -0.072 0.000 2.340 161 E HA 0.102 4.452 4.350 0.000 0.000 0.194 161 E C -0.327 176.235 176.600 -0.064 0.000 0.996 161 E CA 0.528 56.888 56.400 -0.067 0.000 0.869 161 E CB 0.455 30.129 29.700 -0.044 0.000 0.835 161 E HN 0.462 nan 8.360 nan 0.000 0.493 162 R N 0.239 120.705 120.500 -0.056 0.000 2.621 162 R HA 0.439 4.779 4.340 0.000 0.000 0.292 162 R C -1.397 174.904 176.300 0.002 0.000 0.969 162 R CA -0.525 55.567 56.100 -0.014 0.000 0.887 162 R CB 0.848 31.112 30.300 -0.061 0.000 1.180 162 R HN 0.030 nan 8.270 nan 0.000 0.450 163 L N 4.361 125.628 121.223 0.072 0.000 2.298 163 L HA 0.399 4.739 4.340 0.000 0.000 0.284 163 L C -0.983 176.029 176.870 0.237 0.000 1.013 163 L CA -0.701 54.172 54.840 0.056 0.000 0.824 163 L CB 1.593 43.627 42.059 -0.041 0.000 1.221 163 L HN 0.725 nan 8.230 nan 0.000 0.418 164 D N 4.650 125.186 120.400 0.227 0.000 2.210 164 D HA 0.354 4.994 4.640 0.000 0.000 0.249 164 D C -0.711 175.936 176.300 0.578 0.000 1.078 164 D CA 0.196 54.459 54.000 0.438 0.000 0.875 164 D CB 1.658 42.643 40.800 0.307 0.000 1.175 164 D HN 0.165 nan 8.370 nan 0.000 0.440 165 F N 1.145 121.364 119.950 0.448 0.000 2.507 165 F HA 0.348 4.875 4.527 0.000 0.000 0.327 165 F C 0.190 176.178 175.800 0.312 0.000 1.068 165 F CA -1.327 56.931 58.000 0.429 0.000 0.965 165 F CB 1.253 40.493 39.000 0.399 0.000 1.192 165 F HN 0.258 nan 8.300 nan 0.000 0.476 166 Y N -0.002 120.351 120.300 0.088 0.000 2.528 166 Y HA 0.682 5.232 4.550 0.000 0.000 0.335 166 Y C -0.852 174.867 175.900 -0.302 0.000 1.093 166 Y CA -2.187 55.566 58.100 -0.579 0.000 1.134 166 Y CB 0.903 38.598 38.460 -1.275 0.000 1.253 166 Y HN 0.651 nan 8.280 nan 0.000 0.478 167 C N 2.645 121.698 119.300 -0.412 0.000 2.322 167 C HA 0.681 5.141 4.460 0.000 0.000 0.324 167 C C -0.335 174.463 174.990 -0.320 0.000 1.284 167 C CA -0.073 58.549 59.018 -0.661 0.000 1.606 167 C CB -0.051 26.995 27.740 -1.157 0.000 2.251 167 C HN 0.954 nan 8.230 nan 0.000 0.502 168 T N 4.723 119.126 114.554 -0.251 0.000 2.733 168 T HA 0.736 5.086 4.350 0.000 0.000 0.294 168 T C 0.289 174.875 174.700 -0.190 0.000 0.956 168 T CA 0.105 62.135 62.100 -0.116 0.000 0.987 168 T CB 1.010 69.886 68.868 0.012 0.000 0.920 168 T HN 1.278 nan 8.240 nan 0.000 0.470 169 G N 3.658 112.220 108.800 -0.397 0.000 2.328 169 G HA2 0.432 4.392 3.960 0.000 0.000 0.295 169 G HA3 0.432 4.392 3.960 0.000 0.000 0.295 169 G C -2.646 171.780 174.900 -0.789 0.000 1.413 169 G CA -0.925 43.642 45.100 -0.889 0.000 0.817 169 G HN 0.258 nan 8.290 nan 0.000 0.546 170 P HA 0.133 nan 4.420 nan 0.000 0.241 170 P C -0.166 176.979 177.300 -0.258 0.000 1.191 170 P CA 0.848 63.691 63.100 -0.428 0.000 0.771 170 P CB 0.553 32.046 31.700 -0.346 0.000 0.929 171 E N 0.942 120.948 120.200 -0.322 0.000 2.683 171 E HA 0.191 4.541 4.350 0.000 0.000 0.224 171 E C -1.870 174.599 176.600 -0.218 0.000 1.046 171 E CA -1.893 54.386 56.400 -0.201 0.000 0.811 171 E CB 1.353 30.956 29.700 -0.162 0.000 1.296 171 E HN 0.284 nan 8.360 nan 0.000 0.421 172 P HA -0.148 nan 4.420 nan 0.000 0.222 172 P C 1.240 178.434 177.300 -0.177 0.000 1.147 172 P CA 1.114 64.117 63.100 -0.163 0.000 0.790 172 P CB 0.085 31.681 31.700 -0.174 0.000 0.780 173 T N -2.477 111.969 114.554 -0.180 0.000 2.904 173 T HA 0.049 4.399 4.350 0.000 0.000 0.267 173 T C 2.080 176.661 174.700 -0.200 0.000 1.059 173 T CA 1.051 63.016 62.100 -0.225 0.000 1.137 173 T CB -0.890 67.889 68.868 -0.148 0.000 0.879 173 T HN 0.017 nan 8.240 nan 0.000 0.467 174 A N 1.782 124.517 122.820 -0.142 0.000 1.897 174 A HA 0.469 4.789 4.320 0.000 0.000 0.215 174 A C 2.814 180.368 177.584 -0.049 0.000 1.181 174 A CA 1.484 53.464 52.037 -0.095 0.000 0.620 174 A CB -1.339 17.608 19.000 -0.088 0.000 0.821 174 A HN 0.686 nan 8.150 nan 0.000 0.443 175 A N 0.151 122.935 122.820 -0.061 0.000 1.883 175 A HA -0.218 4.102 4.320 0.000 0.000 0.217 175 A C 2.151 179.831 177.584 0.159 0.000 1.186 175 A CA 2.125 54.209 52.037 0.078 0.000 0.624 175 A CB -0.513 18.493 19.000 0.009 0.000 0.822 175 A HN 0.553 nan 8.150 nan 0.000 0.444 176 K N -0.217 120.065 120.400 -0.197 0.000 2.057 176 K HA 0.011 4.331 4.320 0.000 0.000 0.207 176 K C 1.240 177.733 176.600 -0.179 0.000 1.049 176 K CA 0.847 56.860 56.287 -0.458 0.000 0.931 176 K CB -0.410 31.384 32.500 -1.177 0.000 0.714 176 K HN 0.488 nan 8.250 nan 0.000 0.440 180 F N 1.945 121.954 119.950 0.098 0.000 2.471 180 F HA 0.289 4.816 4.527 0.000 0.000 0.353 180 F C 1.939 177.868 175.800 0.215 0.000 1.113 180 F CA -0.464 57.604 58.000 0.114 0.000 1.262 180 F CB 0.593 39.605 39.000 0.020 0.000 1.146 180 F HN 0.353 nan 8.300 nan 0.000 0.578 181 W N 1.630 123.104 121.300 0.289 0.000 2.678 181 W HA 0.389 5.049 4.660 0.000 0.000 0.256 181 W C -0.063 176.343 176.519 -0.188 0.000 1.280 181 W CA 0.647 58.057 57.345 0.108 0.000 1.345 181 W CB -0.522 28.939 29.460 0.002 0.000 1.118 181 W HN 0.492 nan 8.180 nan 0.000 0.629 182 G N -0.035 108.290 108.800 -0.791 0.000 2.660 182 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 182 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 182 G C -1.510 172.929 174.900 -0.769 0.000 1.432 182 G CA -0.308 44.008 45.100 -1.308 0.000 0.807 182 G HN 0.205 nan 8.290 nan 0.000 0.485 183 G N -0.279 108.096 108.800 -0.708 0.000 2.643 183 G HA2 0.573 4.533 3.960 0.000 0.000 0.305 183 G HA3 0.573 4.533 3.960 0.000 0.000 0.305 183 G C -1.041 173.581 174.900 -0.463 0.000 1.387 183 G CA -0.598 44.297 45.100 -0.342 0.000 0.982 183 G HN 0.558 nan 8.290 nan 0.000 0.501 184 K N 1.709 121.897 120.400 -0.353 0.000 2.265 184 K HA 0.600 4.920 4.320 0.000 0.000 0.267 184 K C -0.017 176.434 176.600 -0.247 0.000 0.994 184 K CA -0.650 55.430 56.287 -0.345 0.000 0.860 184 K CB 1.593 33.984 32.500 -0.182 0.000 1.099 184 K HN 0.464 nan 8.250 nan 0.000 0.448 185 V N 1.560 121.321 119.914 -0.254 0.000 2.732 185 V HA 0.705 4.825 4.120 0.000 0.000 0.310 185 V C -2.573 173.555 176.094 0.058 0.000 1.053 185 V CA -2.447 59.757 62.300 -0.159 0.000 0.957 185 V CB 1.282 32.929 31.823 -0.292 0.000 1.018 185 V HN 0.728 nan 8.190 nan 0.000 0.452 186 P HA 0.326 nan 4.420 nan 0.000 0.292 186 P C -0.663 176.723 177.300 0.144 0.000 1.287 186 P CA -0.475 62.746 63.100 0.201 0.000 0.800 186 P CB 1.704 33.563 31.700 0.266 0.000 0.945 187 L N 7.475 128.782 121.223 0.140 0.000 2.462 187 L HA 0.123 4.464 4.340 0.000 0.000 0.272 187 L C -1.316 175.443 176.870 -0.185 0.000 1.166 187 L CA -1.239 53.634 54.840 0.055 0.000 0.880 187 L CB 0.073 42.261 42.059 0.214 0.000 1.142 187 L HN 0.298 nan 8.230 nan 0.000 0.473 188 P HA -0.039 nan 4.420 nan 0.000 0.221 188 P C -0.352 176.399 177.300 -0.914 0.000 1.155 188 P CA 0.940 63.529 63.100 -0.852 0.000 0.812 188 P CB 0.225 31.106 31.700 -1.364 0.000 0.801 189 F N 0.662 120.591 119.950 -0.034 0.000 2.532 189 F HA 0.326 4.853 4.527 0.000 0.000 0.321 189 F C 1.216 176.995 175.800 -0.035 0.000 1.089 189 F CA -1.202 56.790 58.000 -0.012 0.000 0.926 189 F CB 0.624 39.631 39.000 0.011 0.000 1.168 189 F HN 0.032 nan 8.300 nan 0.000 0.459 190 C N 1.418 120.753 119.300 0.058 0.000 2.347 190 C HA 0.506 4.967 4.460 0.000 0.000 0.366 190 C C -1.452 173.310 174.990 -0.379 0.000 1.241 190 C CA -1.669 57.251 59.018 -0.164 0.000 2.360 190 C CB 1.473 29.113 27.740 -0.166 0.000 2.290 190 C HN 0.692 nan 8.230 nan 0.000 0.587 191 P HA -0.098 nan 4.420 nan 0.000 0.217 191 P C 0.959 178.043 177.300 -0.361 0.000 1.148 191 P CA 1.657 64.234 63.100 -0.872 0.000 0.828 191 P CB -0.074 31.197 31.700 -0.714 0.000 0.783 192 D N -0.942 119.294 120.400 -0.273 0.000 2.378 192 D HA -0.101 4.539 4.640 0.000 0.000 0.222 192 D C 0.696 176.926 176.300 -0.116 0.000 0.980 192 D CA 0.917 54.808 54.000 -0.183 0.000 0.907 192 D CB -0.349 40.324 40.800 -0.212 0.000 0.899 192 D HN 0.197 nan 8.370 nan 0.000 0.527 193 D N -0.018 120.323 120.400 -0.098 0.000 2.340 193 D HA 0.150 4.790 4.640 0.000 0.000 0.220 193 D C 1.457 177.733 176.300 -0.041 0.000 1.039 193 D CA 0.324 54.294 54.000 -0.051 0.000 0.866 193 D CB 0.303 41.093 40.800 -0.017 0.000 0.913 193 D HN 0.168 nan 8.370 nan 0.000 0.523 194 G N 0.791 109.559 108.800 -0.054 0.000 2.578 194 G HA2 -0.365 3.595 3.960 0.000 0.000 0.275 194 G HA3 -0.365 3.595 3.960 0.000 0.000 0.275 194 G C 0.862 175.743 174.900 -0.031 0.000 1.271 194 G CA 0.144 45.206 45.100 -0.063 0.000 0.941 194 G HN 0.325 nan 8.290 nan 0.000 0.564 195 H N 0.381 119.496 119.070 0.075 0.000 2.456 195 H HA -0.030 4.527 4.556 0.000 0.000 0.296 195 H C 2.557 177.905 175.328 0.033 0.000 1.079 195 H CA 1.562 57.646 56.048 0.060 0.000 1.322 195 H CB 0.049 29.830 29.762 0.031 0.000 1.388 195 H HN 0.492 nan 8.280 nan 0.000 0.538 196 E N 0.663 120.922 120.200 0.098 0.000 2.072 196 E HA -0.071 4.279 4.350 0.000 0.000 0.191 196 E C 2.490 179.054 176.600 -0.059 0.000 0.985 196 E CA 0.840 57.246 56.400 0.009 0.000 0.801 196 E CB -0.294 29.384 29.700 -0.036 0.000 0.750 196 E HN 0.529 nan 8.360 nan 0.000 0.452 197 G N 1.272 110.035 108.800 -0.063 0.000 2.408 197 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 197 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 197 G C 1.621 176.595 174.900 0.123 0.000 1.150 197 G CA 0.844 45.885 45.100 -0.098 0.000 0.776 197 G HN 0.304 nan 8.290 nan 0.000 0.542 198 L N 0.528 121.865 121.223 0.191 0.000 2.017 198 L HA 0.080 4.420 4.340 0.000 0.000 0.208 198 L C 2.793 179.752 176.870 0.148 0.000 1.073 198 L CA 1.743 56.702 54.840 0.199 0.000 0.745 198 L CB -0.576 41.542 42.059 0.097 0.000 0.894 198 L HN 0.117 nan 8.230 nan 0.000 0.432 199 R N -0.399 120.166 120.500 0.108 0.000 2.081 199 R HA -0.162 4.178 4.340 0.000 0.000 0.235 199 R C 2.279 178.644 176.300 0.108 0.000 1.131 199 R CA 1.887 58.041 56.100 0.091 0.000 0.960 199 R CB -0.248 30.087 30.300 0.059 0.000 0.856 199 R HN 0.393 nan 8.270 nan 0.000 0.436 200 K N -0.030 120.414 120.400 0.074 0.000 2.097 200 K HA -0.066 4.255 4.320 0.000 0.000 0.205 200 K C 1.809 178.608 176.600 0.331 0.000 1.050 200 K CA 1.035 57.392 56.287 0.117 0.000 0.938 200 K CB -0.047 32.345 32.500 -0.180 0.000 0.718 200 K HN 0.122 nan 8.250 nan 0.000 0.442 201 N N 0.586 119.509 118.700 0.371 0.000 2.084 201 N HA -0.123 4.617 4.740 0.000 0.000 0.190 201 N C 1.847 177.592 175.510 0.391 0.000 1.030 201 N CA 1.050 54.357 53.050 0.429 0.000 0.849 201 N CB -0.275 38.460 38.487 0.414 0.000 1.012 201 N HN -0.062 nan 8.380 nan 0.000 0.423 202 V N 1.494 121.577 119.914 0.281 0.000 2.295 202 V HA -0.208 3.913 4.120 0.000 0.000 0.246 202 V C 2.416 178.631 176.094 0.202 0.000 1.049 202 V CA 1.785 64.221 62.300 0.227 0.000 1.024 202 V CB -0.563 31.353 31.823 0.155 0.000 0.648 202 V HN 0.289 nan 8.190 nan 0.000 0.447 203 E N 0.438 120.754 120.200 0.193 0.000 2.085 203 E HA -0.268 4.082 4.350 0.000 0.000 0.194 203 E C 1.923 178.622 176.600 0.166 0.000 0.994 203 E CA 1.771 58.261 56.400 0.150 0.000 0.801 203 E CB -0.562 29.221 29.700 0.138 0.000 0.743 203 E HN 0.525 nan 8.360 nan 0.000 0.453 204 F N 0.699 120.706 119.950 0.095 0.000 2.095 204 F HA -0.140 4.387 4.527 0.000 0.000 0.298 204 F C 1.839 177.660 175.800 0.035 0.000 1.104 204 F CA 1.762 59.795 58.000 0.055 0.000 1.232 204 F CB -0.289 38.797 39.000 0.143 0.000 0.987 204 F HN 0.070 nan 8.300 nan 0.000 0.475 205 L N -0.154 121.156 121.223 0.144 0.000 2.109 205 L HA -0.135 4.205 4.340 0.000 0.000 0.207 205 L C 2.715 179.569 176.870 -0.027 0.000 1.086 205 L CA 1.292 56.147 54.840 0.025 0.000 0.760 205 L CB -0.775 41.375 42.059 0.151 0.000 0.910 205 L HN 0.109 nan 8.230 nan 0.000 0.437 206 R N 0.978 121.485 120.500 0.012 0.000 2.081 206 R HA -0.220 4.120 4.340 0.000 0.000 0.235 206 R C 2.338 178.604 176.300 -0.056 0.000 1.131 206 R CA 1.722 57.820 56.100 -0.002 0.000 0.960 206 R CB -0.068 30.246 30.300 0.024 0.000 0.856 206 R HN 0.206 nan 8.270 nan 0.000 0.436 207 K N -0.816 119.513 120.400 -0.118 0.000 2.097 207 K HA -0.188 4.132 4.320 0.000 0.000 0.206 207 K C 1.833 178.304 176.600 -0.215 0.000 1.049 207 K CA 1.818 57.998 56.287 -0.179 0.000 0.933 207 K CB -0.084 32.271 32.500 -0.242 0.000 0.717 207 K HN 0.417 nan 8.250 nan 0.000 0.442 208 H N -1.120 117.805 119.070 -0.242 0.000 2.357 208 H HA -0.082 4.474 4.556 0.000 0.000 0.301 208 H C 2.100 177.336 175.328 -0.153 0.000 1.082 208 H CA 1.329 57.226 56.048 -0.251 0.000 1.342 208 H CB 0.180 29.716 29.762 -0.376 0.000 1.389 208 H HN 0.021 nan 8.280 nan 0.000 0.511 209 R N 1.651 122.150 120.500 -0.002 0.000 2.081 209 R HA -0.126 4.214 4.340 0.000 0.000 0.235 209 R C 1.733 178.026 176.300 -0.011 0.000 1.131 209 R CA 1.768 57.862 56.100 -0.011 0.000 0.960 209 R CB -0.278 30.011 30.300 -0.018 0.000 0.856 209 R HN 0.433 nan 8.270 nan 0.000 0.436 210 E N -0.306 119.878 120.200 -0.027 0.000 2.077 210 E HA -0.158 4.192 4.350 0.000 0.000 0.193 210 E C 1.918 178.497 176.600 -0.035 0.000 0.989 210 E CA 1.353 57.735 56.400 -0.030 0.000 0.800 210 E CB -0.218 29.458 29.700 -0.039 0.000 0.746 210 E HN 0.504 nan 8.360 nan 0.000 0.452 211 A N 1.059 123.853 122.820 -0.043 0.000 1.930 211 A HA -0.128 4.192 4.320 0.000 0.000 0.217 211 A C 2.431 179.979 177.584 -0.060 0.000 1.175 211 A CA 1.592 53.599 52.037 -0.051 0.000 0.627 211 A CB -0.488 18.482 19.000 -0.049 0.000 0.815 211 A HN 0.240 nan 8.150 nan 0.000 0.443 212 V N -3.881 116.007 119.914 -0.043 0.000 3.608 212 V HA 0.533 4.653 4.120 0.000 0.000 0.269 212 V C 1.078 177.159 176.094 -0.021 0.000 1.245 212 V CA 0.333 62.591 62.300 -0.071 0.000 1.138 212 V CB -1.300 30.521 31.823 -0.002 0.000 0.841 212 V HN 1.711 nan 8.190 nan 0.000 0.451 213 G N 1.210 110.007 108.800 -0.003 0.000 2.712 213 G HA2 -0.106 3.854 3.960 0.000 0.000 0.683 213 G HA3 -0.106 3.854 3.960 0.000 0.000 0.683 213 G C -1.400 173.519 174.900 0.032 0.000 1.320 213 G CA -0.139 44.966 45.100 0.009 0.000 0.847 213 G HN 0.297 nan 8.290 nan 0.000 0.553 214 P HA 0.061 nan 4.420 nan 0.000 0.229 214 P C 0.516 177.834 177.300 0.030 0.000 1.160 214 P CA 1.619 64.731 63.100 0.021 0.000 0.777 214 P CB 0.212 31.920 31.700 0.014 0.000 0.814 215 D N -1.221 119.212 120.400 0.055 0.000 2.380 215 D HA 0.026 4.666 4.640 0.000 0.000 0.212 215 D C 0.480 176.836 176.300 0.094 0.000 1.021 215 D CA -0.104 53.932 54.000 0.060 0.000 0.884 215 D CB -0.454 40.383 40.800 0.061 0.000 1.001 215 D HN 0.113 nan 8.370 nan 0.000 0.506 216 F N 3.158 123.087 119.950 -0.035 0.000 2.541 216 F HA 0.195 4.722 4.527 0.000 0.000 0.378 216 F C -2.091 173.660 175.800 -0.082 0.000 1.068 216 F CA -2.243 55.730 58.000 -0.044 0.000 1.199 216 F CB 0.520 39.482 39.000 -0.063 0.000 1.091 216 F HN -0.282 nan 8.300 nan 0.000 0.555 217 P HA 0.154 nan 4.420 nan 0.000 0.264 217 P C -0.332 176.542 177.300 -0.709 0.000 1.193 217 P CA 0.539 63.322 63.100 -0.527 0.000 0.763 217 P CB 0.536 32.022 31.700 -0.358 0.000 0.810 221 D N 2.673 123.153 120.400 0.133 0.000 2.232 221 D HA 0.366 5.006 4.640 0.000 0.000 0.242 221 D C 0.277 176.772 176.300 0.325 0.000 1.093 221 D CA -0.156 54.014 54.000 0.284 0.000 0.845 221 D CB 2.002 42.982 40.800 0.299 0.000 1.124 221 D HN 0.703 nan 8.370 nan 0.000 0.467 222 C N 4.010 123.540 119.300 0.383 0.000 3.104 222 C HA 0.149 4.609 4.460 0.000 0.000 0.284 222 C C 0.401 175.610 174.990 0.366 0.000 1.326 222 C CA -0.674 58.561 59.018 0.361 0.000 1.725 222 C CB -2.120 25.850 27.740 0.384 0.000 2.156 222 C HN 0.781 nan 8.230 nan 0.000 0.638 226 L N 1.875 123.091 121.223 -0.011 0.000 2.805 226 L HA 0.734 5.074 4.340 0.000 0.000 0.242 226 L C 0.165 177.005 176.870 -0.051 0.000 1.180 226 L CA -1.043 53.780 54.840 -0.027 0.000 1.001 226 L CB 0.186 42.325 42.059 0.132 0.000 1.864 226 L HN 0.503 nan 8.230 nan 0.000 0.551 227 N N -3.093 115.598 118.700 -0.015 0.000 2.853 227 N HA 0.308 5.048 4.740 0.000 0.000 0.258 227 N C -0.051 175.431 175.510 -0.046 0.000 1.444 227 N CA -0.888 52.130 53.050 -0.054 0.000 0.837 227 N CB 1.177 39.631 38.487 -0.055 0.000 1.489 227 N HN 0.106 nan 8.380 nan 0.000 0.529 228 V N 0.150 120.004 119.914 -0.099 0.000 2.255 228 V HA -0.227 3.893 4.120 0.000 0.000 0.247 228 V C 2.051 178.109 176.094 -0.061 0.000 1.051 228 V CA 2.434 64.661 62.300 -0.122 0.000 1.018 228 V CB -1.017 30.721 31.823 -0.142 0.000 0.641 228 V HN 0.784 nan 8.190 nan 0.000 0.445 229 S N -1.424 114.260 115.700 -0.027 0.000 2.368 229 S HA -0.238 4.232 4.470 0.000 0.000 0.225 229 S C 1.863 176.475 174.600 0.020 0.000 1.030 229 S CA 1.969 60.165 58.200 -0.006 0.000 0.999 229 S CB -0.471 62.732 63.200 0.005 0.000 0.844 229 S HN 0.667 nan 8.310 nan 0.000 0.459 230 Y N 2.388 122.650 120.300 -0.063 0.000 2.200 230 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 230 Y C 2.655 178.526 175.900 -0.049 0.000 1.137 230 Y CA 1.719 59.786 58.100 -0.053 0.000 1.163 230 Y CB -0.823 37.605 38.460 -0.053 0.000 0.988 230 Y HN 0.170 nan 8.280 nan 0.000 0.518 231 T N 1.079 115.675 114.554 0.070 0.000 2.684 231 T HA -0.227 4.124 4.350 0.000 0.000 0.267 231 T C 1.973 176.599 174.700 -0.124 0.000 1.036 231 T CA 2.074 64.157 62.100 -0.029 0.000 1.148 231 T CB -0.484 68.375 68.868 -0.015 0.000 0.863 231 T HN 0.332 nan 8.240 nan 0.000 0.436 232 I N 0.756 121.299 120.570 -0.045 0.000 2.226 232 I HA -0.187 3.984 4.170 0.000 0.000 0.245 232 I C 2.742 178.898 176.117 0.065 0.000 1.100 232 I CA 1.517 62.865 61.300 0.081 0.000 1.374 232 I CB -0.341 37.663 38.000 0.007 0.000 1.057 232 I HN 0.358 nan 8.210 nan 0.000 0.413 233 E N 1.059 121.208 120.200 -0.085 0.000 2.072 233 E HA -0.259 4.091 4.350 0.000 0.000 0.191 233 E C 2.217 178.699 176.600 -0.196 0.000 0.985 233 E CA 1.058 57.386 56.400 -0.119 0.000 0.801 233 E CB -0.017 29.584 29.700 -0.164 0.000 0.750 233 E HN 0.304 nan 8.360 nan 0.000 0.452 234 L N 0.435 121.442 121.223 -0.361 0.000 2.017 234 L HA -0.132 4.209 4.340 0.000 0.000 0.208 234 L C 2.275 178.945 176.870 -0.333 0.000 1.073 234 L CA 1.417 56.053 54.840 -0.340 0.000 0.745 234 L CB -0.557 41.277 42.059 -0.375 0.000 0.894 234 L HN 0.077 nan 8.230 nan 0.000 0.432 235 V N 0.116 119.685 119.914 -0.575 0.000 2.287 235 V HA -0.347 3.774 4.120 0.000 0.000 0.248 235 V C 2.680 178.548 176.094 -0.376 0.000 1.053 235 V CA 2.231 64.064 62.300 -0.778 0.000 1.027 235 V CB -0.772 30.404 31.823 -1.077 0.000 0.646 235 V HN 0.555 nan 8.190 nan 0.000 0.447 236 K N 0.327 120.613 120.400 -0.189 0.000 2.032 236 K HA -0.201 4.119 4.320 0.000 0.000 0.209 236 K C 2.111 178.727 176.600 0.028 0.000 1.048 236 K CA 1.710 58.030 56.287 0.055 0.000 0.927 236 K CB -0.366 32.230 32.500 0.162 0.000 0.712 236 K HN 0.438 nan 8.250 nan 0.000 0.441 237 A N 0.068 122.889 122.820 0.001 0.000 2.070 237 A HA -0.116 4.204 4.320 0.000 0.000 0.220 237 A C 1.816 179.443 177.584 0.073 0.000 1.159 237 A CA 1.379 53.436 52.037 0.033 0.000 0.656 237 A CB -0.381 18.631 19.000 0.021 0.000 0.800 237 A HN 0.536 nan 8.150 nan 0.000 0.453 238 C N -0.670 118.690 119.300 0.099 0.000 2.884 238 C HA 0.373 4.833 4.460 0.000 0.000 0.287 238 C C 2.086 177.173 174.990 0.162 0.000 1.310 238 C CA -0.534 58.593 59.018 0.181 0.000 1.725 238 C CB -1.515 26.455 27.740 0.382 0.000 2.060 238 C HN 0.612 nan 8.230 nan 0.000 0.618 239 L N 2.181 123.467 121.223 0.105 0.000 2.081 239 L HA -0.198 4.142 4.340 0.000 0.000 0.212 239 L C 2.228 179.148 176.870 0.084 0.000 1.080 239 L CA 2.185 57.082 54.840 0.096 0.000 0.754 239 L CB -0.518 41.590 42.059 0.082 0.000 0.893 239 L HN 0.488 nan 8.230 nan 0.000 0.433 240 D N -0.580 119.862 120.400 0.071 0.000 2.363 240 D HA -0.123 4.517 4.640 0.000 0.000 0.226 240 D C 1.792 178.120 176.300 0.045 0.000 1.020 240 D CA 0.621 54.653 54.000 0.053 0.000 0.892 240 D CB -0.304 40.523 40.800 0.045 0.000 0.900 240 D HN 0.322 nan 8.370 nan 0.000 0.531 241 L N -0.515 120.742 121.223 0.057 0.000 2.591 241 L HA 0.102 4.442 4.340 0.000 0.000 0.228 241 L C 0.027 176.900 176.870 0.005 0.000 1.133 241 L CA -0.188 54.671 54.840 0.032 0.000 0.880 241 L CB -0.610 41.475 42.059 0.044 0.000 1.033 241 L HN -0.057 nan 8.230 nan 0.000 0.450 242 N N 1.511 120.225 118.700 0.023 0.000 2.688 242 N HA -0.174 4.567 4.740 0.000 0.000 0.258 242 N C -0.204 175.271 175.510 -0.059 0.000 1.016 242 N CA 0.647 53.698 53.050 0.002 0.000 0.747 242 N CB -0.944 37.539 38.487 -0.006 0.000 0.895 242 N HN 0.140 nan 8.380 nan 0.000 0.543 243 I N 0.916 121.444 120.570 -0.070 0.000 2.618 243 I HA -0.025 4.145 4.170 0.000 0.000 0.284 243 I C 2.006 177.985 176.117 -0.229 0.000 1.146 243 I CA 0.114 61.257 61.300 -0.261 0.000 1.425 243 I CB 0.809 38.513 38.000 -0.494 0.000 1.383 243 I HN 0.195 nan 8.210 nan 0.000 0.562 244 N N 5.990 124.496 118.700 -0.323 0.000 2.106 244 N HA -0.120 4.621 4.740 0.000 0.000 0.188 244 N C -0.362 175.124 175.510 -0.041 0.000 1.029 244 N CA 1.299 54.229 53.050 -0.200 0.000 0.848 244 N CB 0.234 38.526 38.487 -0.326 0.000 1.007 244 N HN 0.681 nan 8.380 nan 0.000 0.423 245 W N -1.992 119.119 121.300 -0.315 0.000 3.146 245 W HA 0.514 5.175 4.660 0.000 0.000 0.319 245 W C -2.253 174.034 176.519 -0.387 0.000 1.258 245 W CA -1.617 55.570 57.345 -0.262 0.000 1.189 245 W CB -0.282 29.102 29.460 -0.127 0.000 1.412 245 W HN -0.171 nan 8.180 nan 0.000 0.567 246 W N 2.883 124.287 121.300 0.174 0.000 2.417 246 W HA 0.541 5.201 4.660 0.000 0.000 0.315 246 W C -0.151 176.634 176.519 0.444 0.000 1.045 246 W CA -0.645 56.837 57.345 0.229 0.000 1.221 246 W CB 1.790 31.326 29.460 0.127 0.000 1.309 246 W HN 0.467 nan 8.180 nan 0.000 0.453 247 E N 2.012 122.587 120.200 0.625 0.000 2.191 247 E HA 0.123 4.473 4.350 0.000 0.000 0.278 247 E C 0.098 176.988 176.600 0.483 0.000 0.972 247 E CA -0.451 56.271 56.400 0.536 0.000 0.804 247 E CB 0.868 30.905 29.700 0.561 0.000 1.110 247 E HN 0.580 nan 8.360 nan 0.000 0.394 248 E N 2.772 123.234 120.200 0.436 0.000 2.199 248 E HA -0.309 4.041 4.350 0.000 0.000 0.208 248 E C 0.140 176.980 176.600 0.401 0.000 1.310 248 E CA 0.114 56.759 56.400 0.409 0.000 0.709 248 E CB -1.234 28.672 29.700 0.345 0.000 1.127 248 E HN 0.688 nan 8.360 nan 0.000 0.354 249 C N -0.200 119.395 119.300 0.492 0.000 2.440 249 C HA -0.016 4.444 4.460 0.000 0.000 0.278 249 C C 1.391 176.479 174.990 0.162 0.000 1.295 249 C CA 0.285 59.517 59.018 0.356 0.000 1.738 249 C CB -0.483 27.490 27.740 0.387 0.000 1.987 249 C HN 0.373 nan 8.230 nan 0.000 0.492 250 L N 0.093 121.380 121.223 0.107 0.000 2.331 250 L HA 0.366 4.706 4.340 0.000 0.000 0.268 250 L C 0.525 177.404 176.870 0.015 0.000 1.015 250 L CA -0.119 54.691 54.840 -0.050 0.000 0.807 250 L CB 0.796 42.671 42.059 -0.308 0.000 1.293 250 L HN 0.018 nan 8.230 nan 0.000 0.451 251 S N 0.391 116.065 115.700 -0.043 0.000 2.572 251 S HA 0.152 4.622 4.470 0.000 0.000 0.279 251 S C -1.740 172.865 174.600 0.009 0.000 1.341 251 S CA -0.864 57.309 58.200 -0.044 0.000 1.043 251 S CB 0.886 64.046 63.200 -0.067 0.000 0.887 251 S HN 0.370 nan 8.310 nan 0.000 0.516 252 P HA -0.011 nan 4.420 nan 0.000 0.225 252 P C 0.405 177.734 177.300 0.048 0.000 1.148 252 P CA 0.758 63.898 63.100 0.067 0.000 0.779 252 P CB 0.076 31.827 31.700 0.086 0.000 0.780 253 D N -1.209 119.202 120.400 0.019 0.000 2.347 253 D HA -0.077 4.563 4.640 0.000 0.000 0.215 253 D C 0.432 176.733 176.300 0.001 0.000 0.976 253 D CA 1.089 55.095 54.000 0.010 0.000 0.884 253 D CB -0.100 40.696 40.800 -0.007 0.000 0.915 253 D HN 0.169 nan 8.370 nan 0.000 0.526 254 D N -0.748 119.648 120.400 -0.007 0.000 2.957 254 D HA 0.086 4.726 4.640 0.000 0.000 0.352 254 D C 0.753 177.039 176.300 -0.023 0.000 1.352 254 D CA -0.050 53.929 54.000 -0.034 0.000 0.831 254 D CB 0.131 40.881 40.800 -0.084 0.000 1.147 254 D HN -0.288 nan 8.370 nan 0.000 0.467 255 T N -0.551 114.049 114.554 0.077 0.000 2.977 255 T HA -0.113 4.238 4.350 0.000 0.000 0.271 255 T C 1.142 175.953 174.700 0.184 0.000 1.105 255 T CA 0.798 63.038 62.100 0.234 0.000 1.116 255 T CB 0.059 69.042 68.868 0.192 0.000 0.878 255 T HN 0.256 nan 8.240 nan 0.000 0.509 256 D N 1.169 121.603 120.400 0.056 0.000 2.218 256 D HA -0.033 4.608 4.640 0.000 0.000 0.204 256 D C 2.296 178.583 176.300 -0.021 0.000 0.976 256 D CA 0.811 54.827 54.000 0.028 0.000 0.853 256 D CB -0.552 40.249 40.800 0.001 0.000 0.939 256 D HN 0.496 nan 8.370 nan 0.000 0.481 257 G N -0.098 108.632 108.800 -0.116 0.000 2.470 257 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 257 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 257 G C 1.217 175.945 174.900 -0.287 0.000 1.121 257 G CA -0.016 44.947 45.100 -0.228 0.000 0.766 257 G HN 0.190 nan 8.290 nan 0.000 0.553 258 F N 1.567 121.463 119.950 -0.091 0.000 2.451 258 F HA 0.102 4.629 4.527 0.000 0.000 0.299 258 F C 2.801 178.527 175.800 -0.124 0.000 1.101 258 F CA 0.506 58.422 58.000 -0.139 0.000 1.436 258 F CB -0.092 38.855 39.000 -0.090 0.000 1.074 258 F HN 0.235 nan 8.300 nan 0.000 0.553 259 A N -0.007 122.847 122.820 0.057 0.000 1.930 259 A HA -0.083 4.237 4.320 0.000 0.000 0.217 259 A C 2.194 179.764 177.584 -0.024 0.000 1.175 259 A CA 1.227 53.277 52.037 0.022 0.000 0.627 259 A CB -0.841 18.167 19.000 0.013 0.000 0.815 259 A HN 0.392 nan 8.150 nan 0.000 0.443 260 L N -0.782 120.402 121.223 -0.066 0.000 2.131 260 L HA -0.062 4.278 4.340 0.000 0.000 0.206 260 L C 2.382 179.181 176.870 -0.118 0.000 1.087 260 L CA 0.861 55.648 54.840 -0.088 0.000 0.767 260 L CB -0.453 41.544 42.059 -0.104 0.000 0.917 260 L HN 0.324 nan 8.230 nan 0.000 0.441 261 I N -0.360 120.104 120.570 -0.177 0.000 2.252 261 I HA -0.232 3.938 4.170 0.000 0.000 0.245 261 I C 2.511 178.529 176.117 -0.166 0.000 1.102 261 I CA 1.029 62.178 61.300 -0.251 0.000 1.385 261 I CB -0.253 37.438 38.000 -0.514 0.000 1.064 261 I HN 0.176 nan 8.210 nan 0.000 0.414 262 K N 0.640 120.985 120.400 -0.091 0.000 2.148 262 K HA -0.150 4.170 4.320 0.000 0.000 0.204 262 K C 2.089 178.706 176.600 0.028 0.000 1.050 262 K CA 0.968 57.276 56.287 0.035 0.000 0.942 262 K CB -0.386 32.157 32.500 0.072 0.000 0.724 262 K HN 0.305 nan 8.250 nan 0.000 0.446 263 R N 0.547 121.035 120.500 -0.019 0.000 2.096 263 R HA -0.083 4.257 4.340 0.000 0.000 0.235 263 R C 1.989 178.251 176.300 -0.064 0.000 1.127 263 R CA 1.388 57.471 56.100 -0.029 0.000 0.968 263 R CB -0.038 30.237 30.300 -0.041 0.000 0.861 263 R HN 0.122 nan 8.270 nan 0.000 0.440 264 A N -0.193 122.554 122.820 -0.121 0.000 1.903 264 A HA -0.018 4.302 4.320 0.000 0.000 0.213 264 A C 0.513 177.860 177.584 -0.396 0.000 1.185 264 A CA 0.760 52.627 52.037 -0.283 0.000 0.628 264 A CB 0.025 18.805 19.000 -0.366 0.000 0.830 264 A HN 0.395 nan 8.150 nan 0.000 0.446 265 H N -0.665 118.450 119.070 0.075 0.000 2.336 265 H HA 0.214 4.771 4.556 0.000 0.000 0.230 265 H C -2.089 173.374 175.328 0.224 0.000 1.426 265 H CA -1.505 54.642 56.048 0.165 0.000 1.359 265 H CB 0.512 30.436 29.762 0.270 0.000 1.555 265 H HN 0.398 nan 8.280 nan 0.000 0.512 266 P HA -0.093 nan 4.420 nan 0.000 0.226 266 P C 1.276 178.692 177.300 0.192 0.000 1.153 266 P CA 0.980 64.192 63.100 0.187 0.000 0.777 266 P CB 0.065 31.830 31.700 0.108 0.000 0.794 267 T N -3.664 111.008 114.554 0.197 0.000 3.122 267 T HA 0.234 4.584 4.350 0.000 0.000 0.250 267 T C 0.488 175.285 174.700 0.162 0.000 1.067 267 T CA -0.273 61.920 62.100 0.155 0.000 0.966 267 T CB -0.470 68.474 68.868 0.125 0.000 1.002 267 T HN -0.208 nan 8.240 nan 0.000 0.542 268 V N 1.625 121.672 119.914 0.221 0.000 2.513 268 V HA 0.420 4.540 4.120 0.000 0.000 0.299 268 V C -0.027 176.084 176.094 0.028 0.000 1.035 268 V CA -1.258 61.111 62.300 0.116 0.000 0.889 268 V CB 1.924 33.791 31.823 0.074 0.000 0.988 268 V HN 0.282 nan 8.190 nan 0.000 0.440 269 K N 3.490 123.850 120.400 -0.066 0.000 2.249 269 K HA 0.598 4.918 4.320 0.000 0.000 0.280 269 K C -1.394 175.032 176.600 -0.290 0.000 1.033 269 K CA -0.007 56.261 56.287 -0.031 0.000 0.946 269 K CB 0.877 33.438 32.500 0.101 0.000 1.005 269 K HN 0.435 nan 8.250 nan 0.000 0.469 270 F N 0.157 120.212 119.950 0.175 0.000 2.565 270 F HA 0.312 4.839 4.527 0.000 0.000 0.313 270 F C 0.463 176.200 175.800 -0.105 0.000 1.091 270 F CA -0.695 57.399 58.000 0.156 0.000 0.915 270 F CB 2.309 41.421 39.000 0.186 0.000 1.208 270 F HN 0.507 nan 8.300 nan 0.000 0.453 271 T N -1.473 113.108 114.554 0.044 0.000 2.883 271 T HA 0.876 5.226 4.350 0.000 0.000 0.296 271 T C -0.734 173.935 174.700 -0.052 0.000 1.117 271 T CA -0.637 61.370 62.100 -0.155 0.000 1.006 271 T CB 2.195 70.831 68.868 -0.387 0.000 1.191 271 T HN 0.836 nan 8.240 nan 0.000 0.508 272 T N -1.819 112.696 114.554 -0.064 0.000 2.663 272 T HA 0.591 4.942 4.350 0.000 0.000 0.305 272 T C 0.377 175.117 174.700 0.066 0.000 1.660 272 T CA 0.603 62.732 62.100 0.048 0.000 0.976 272 T CB 0.681 69.572 68.868 0.038 0.000 1.705 272 T HN 2.195 nan 8.240 nan 0.000 0.494 273 G N 0.888 109.745 108.800 0.095 0.000 2.296 273 G HA2 -0.161 3.800 3.960 0.000 0.000 0.188 273 G HA3 -0.161 3.800 3.960 0.000 0.000 0.188 273 G C 0.716 175.688 174.900 0.119 0.000 1.000 273 G CA 1.120 46.294 45.100 0.122 0.000 0.672 273 G HN 1.020 nan 8.290 nan 0.000 0.483 274 E N 0.143 120.362 120.200 0.032 0.000 2.265 274 E HA -0.091 4.259 4.350 0.000 0.000 0.196 274 E C 1.150 177.593 176.600 -0.263 0.000 0.996 274 E CA 1.294 57.602 56.400 -0.153 0.000 0.832 274 E CB -0.325 29.169 29.700 -0.343 0.000 0.756 274 E HN 0.670 nan 8.360 nan 0.000 0.491 275 H N -0.149 118.945 119.070 0.041 0.000 2.472 275 H HA 0.352 4.908 4.556 0.000 0.000 0.287 275 H C -0.755 174.395 175.328 -0.297 0.000 1.112 275 H CA -0.413 55.601 56.048 -0.057 0.000 1.021 275 H CB 0.485 30.269 29.762 0.036 0.000 1.635 275 H HN 0.054 nan 8.280 nan 0.000 0.559 276 E N 0.564 120.499 120.200 -0.441 0.000 2.263 276 E HA 0.404 4.755 4.350 0.000 0.000 0.264 276 E C -1.433 174.744 176.600 -0.705 0.000 0.923 276 E CA -0.976 55.097 56.400 -0.545 0.000 0.802 276 E CB 1.185 30.396 29.700 -0.814 0.000 1.228 276 E HN 0.182 nan 8.360 nan 0.000 0.417 277 Y N 0.894 121.206 120.300 0.020 0.000 2.553 277 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 277 Y C 0.063 176.145 175.900 0.303 0.000 1.019 277 Y CA -0.464 57.807 58.100 0.286 0.000 1.032 277 Y CB 1.955 40.587 38.460 0.285 0.000 1.284 277 Y HN 0.783 nan 8.280 nan 0.000 0.466 278 S N 0.574 116.588 115.700 0.522 0.000 3.657 278 S HA -0.237 4.233 4.470 0.000 0.000 0.793 278 S C 0.721 175.474 174.600 0.255 0.000 1.375 278 S CA 0.541 58.933 58.200 0.321 0.000 1.212 278 S CB -0.331 63.050 63.200 0.301 0.000 0.468 278 S HN 1.097 nan 8.310 nan 0.000 0.550 279 R N 0.605 121.080 120.500 -0.042 0.000 2.189 279 R HA -0.053 4.287 4.340 0.000 0.000 0.223 279 R C 1.659 177.862 176.300 -0.162 0.000 1.092 279 R CA 1.982 57.987 56.100 -0.157 0.000 0.989 279 R CB -0.720 29.349 30.300 -0.385 0.000 0.876 279 R HN 0.780 nan 8.270 nan 0.000 0.457 280 Y N 1.188 121.552 120.300 0.106 0.000 2.337 280 Y HA 0.175 4.725 4.550 0.000 0.000 0.293 280 Y C 2.737 178.691 175.900 0.089 0.000 1.123 280 Y CA 1.075 59.233 58.100 0.097 0.000 1.201 280 Y CB -0.472 38.051 38.460 0.104 0.000 1.011 280 Y HN 0.221 nan 8.280 nan 0.000 0.545 281 G N -0.839 108.095 108.800 0.224 0.000 2.394 281 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 281 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 281 G C 1.284 176.108 174.900 -0.127 0.000 1.165 281 G CA 0.463 45.590 45.100 0.044 0.000 0.784 281 G HN 0.312 nan 8.290 nan 0.000 0.535 282 F N 1.662 121.638 119.950 0.044 0.000 2.407 282 F HA 0.060 4.587 4.527 0.000 0.000 0.299 282 F C 2.807 178.600 175.800 -0.012 0.000 1.097 282 F CA 1.139 59.138 58.000 -0.001 0.000 1.422 282 F CB -0.035 38.943 39.000 -0.037 0.000 1.067 282 F HN 0.117 nan 8.300 nan 0.000 0.539 283 R N 0.895 121.473 120.500 0.130 0.000 2.105 283 R HA -0.158 4.182 4.340 0.000 0.000 0.239 283 R C 1.736 178.055 176.300 0.032 0.000 1.135 283 R CA 1.395 57.537 56.100 0.070 0.000 0.967 283 R CB -0.651 29.688 30.300 0.065 0.000 0.861 283 R HN 0.139 nan 8.270 nan 0.000 0.442 284 K N 0.596 121.014 120.400 0.031 0.000 2.147 284 K HA -0.083 4.237 4.320 0.000 0.000 0.205 284 K C 2.009 178.604 176.600 -0.008 0.000 1.049 284 K CA 0.911 57.204 56.287 0.010 0.000 0.936 284 K CB -0.146 32.363 32.500 0.014 0.000 0.722 284 K HN 0.200 nan 8.250 nan 0.000 0.446 285 L N 0.408 121.624 121.223 -0.012 0.000 2.291 285 L HA -0.089 4.252 4.340 0.000 0.000 0.214 285 L C 2.188 179.038 176.870 -0.032 0.000 1.120 285 L CA 0.925 55.753 54.840 -0.020 0.000 0.799 285 L CB -0.345 41.711 42.059 -0.005 0.000 0.925 285 L HN -0.141 nan 8.230 nan 0.000 0.446 286 V N -1.465 118.427 119.914 -0.036 0.000 2.725 286 V HA -0.046 4.074 4.120 0.000 0.000 0.247 286 V C 0.865 176.833 176.094 -0.209 0.000 1.058 286 V CA 0.184 62.418 62.300 -0.109 0.000 1.080 286 V CB -0.371 31.392 31.823 -0.100 0.000 0.713 286 V HN 0.361 nan 8.190 nan 0.000 0.465 287 E N 0.578 120.680 120.200 -0.164 0.000 2.480 287 E HA 0.282 4.633 4.350 0.000 0.000 0.258 287 E C 1.315 177.847 176.600 -0.114 0.000 0.984 287 E CA 0.795 57.095 56.400 -0.166 0.000 0.930 287 E CB 0.237 29.889 29.700 -0.080 0.000 0.936 287 E HN 0.436 nan 8.360 nan 0.000 0.466 288 G N 3.891 112.619 108.800 -0.121 0.000 2.253 288 G HA2 -0.439 3.521 3.960 0.000 0.000 0.251 288 G HA3 -0.439 3.521 3.960 0.000 0.000 0.251 288 G C 0.468 175.338 174.900 -0.050 0.000 0.998 288 G CA 0.143 45.208 45.100 -0.058 0.000 0.621 288 G HN 0.639 nan 8.290 nan 0.000 0.524 289 R N -0.854 119.594 120.500 -0.086 0.000 3.264 289 R HA -0.171 4.170 4.340 0.000 0.000 0.251 289 R C 0.551 176.846 176.300 -0.008 0.000 0.971 289 R CA 0.754 56.822 56.100 -0.054 0.000 0.658 289 R CB -1.667 28.614 30.300 -0.032 0.000 1.095 289 R HN 0.488 nan 8.270 nan 0.000 0.443 290 N N 0.189 118.885 118.700 -0.007 0.000 2.270 290 N HA 0.126 4.866 4.740 0.000 0.000 0.198 290 N C -0.137 175.366 175.510 -0.013 0.000 1.117 290 N CA 0.490 53.558 53.050 0.031 0.000 0.845 290 N CB 0.520 39.051 38.487 0.072 0.000 0.980 290 N HN 0.305 nan 8.380 nan 0.000 0.486 291 L N 0.475 121.655 121.223 -0.071 0.000 2.381 291 L HA 0.319 4.659 4.340 0.000 0.000 0.274 291 L C 0.675 177.501 176.870 -0.072 0.000 0.988 291 L CA -0.524 54.234 54.840 -0.137 0.000 0.824 291 L CB 2.421 44.338 42.059 -0.237 0.000 1.263 291 L HN -0.154 nan 8.230 nan 0.000 0.410 292 D N 3.277 123.645 120.400 -0.054 0.000 2.234 292 D HA 0.131 4.771 4.640 0.000 0.000 0.205 292 D C 0.286 176.509 176.300 -0.128 0.000 0.962 292 D CA 1.367 55.333 54.000 -0.058 0.000 0.855 292 D CB 0.925 41.710 40.800 -0.025 0.000 0.951 292 D HN 0.298 nan 8.370 nan 0.000 0.500 293 I N 1.075 121.527 120.570 -0.196 0.000 2.692 293 I HA 0.257 4.427 4.170 0.000 0.000 0.293 293 I C -0.620 175.396 176.117 -0.169 0.000 1.200 293 I CA -0.975 60.187 61.300 -0.229 0.000 1.036 293 I CB 2.818 40.571 38.000 -0.411 0.000 1.258 293 I HN -0.207 nan 8.210 nan 0.000 0.421 294 I N 2.122 122.634 120.570 -0.097 0.000 2.412 294 I HA 0.549 4.720 4.170 0.000 0.000 0.296 294 I C -0.833 175.282 176.117 -0.004 0.000 0.987 294 I CA -0.430 60.869 61.300 -0.001 0.000 1.180 294 I CB 1.621 39.677 38.000 0.094 0.000 1.340 294 I HN 0.624 nan 8.210 nan 0.000 0.455 295 Q N 6.284 126.126 119.800 0.069 0.000 2.965 295 Q HA 0.397 4.737 4.340 0.000 0.000 0.288 295 Q C -2.551 173.492 176.000 0.072 0.000 0.974 295 Q CA -1.786 54.052 55.803 0.059 0.000 0.849 295 Q CB 1.030 29.828 28.738 0.099 0.000 1.280 295 Q HN 0.527 nan 8.270 nan 0.000 0.441 296 P HA -0.016 nan 4.420 nan 0.000 0.274 296 P C -0.679 176.543 177.300 -0.129 0.000 1.237 296 P CA -0.094 62.975 63.100 -0.053 0.000 0.793 296 P CB 1.179 32.571 31.700 -0.514 0.000 0.977 297 D N 1.601 121.905 120.400 -0.160 0.000 2.280 297 D HA 0.146 4.786 4.640 0.000 0.000 0.236 297 D C 0.084 176.238 176.300 -0.243 0.000 1.082 297 D CA -0.562 53.235 54.000 -0.339 0.000 0.834 297 D CB 1.600 41.831 40.800 -0.948 0.000 1.100 297 D HN -0.011 nan 8.370 nan 0.000 0.486 301 L N 0.658 122.139 121.223 0.430 0.000 2.265 301 L HA 0.455 4.795 4.340 0.000 0.000 0.215 301 L C 1.320 178.433 176.870 0.406 0.000 1.117 301 L CA 2.699 57.777 54.840 0.397 0.000 0.782 301 L CB -0.433 41.750 42.059 0.208 0.000 0.914 301 L HN 0.214 nan 8.230 nan 0.000 0.441 302 G N -1.733 107.263 108.800 0.327 0.000 3.254 302 G HA2 0.284 4.244 3.960 0.000 0.000 0.219 302 G HA3 0.284 4.244 3.960 0.000 0.000 0.219 302 G C 0.519 175.538 174.900 0.197 0.000 0.964 302 G CA -0.409 44.914 45.100 0.373 0.000 0.823 302 G HN 1.234 nan 8.290 nan 0.000 0.579 303 G N -1.029 107.794 108.800 0.038 0.000 2.384 303 G HA2 0.275 4.235 3.960 0.000 0.000 0.668 303 G HA3 0.275 4.235 3.960 0.000 0.000 0.668 303 G C 0.407 175.204 174.900 -0.172 0.000 1.280 303 G CA -0.057 45.025 45.100 -0.030 0.000 0.992 303 G HN 1.346 nan 8.290 nan 0.000 0.512 304 L N 0.154 121.288 121.223 -0.148 0.000 2.093 304 L HA 0.142 4.482 4.340 0.000 0.000 0.208 304 L C 2.936 179.637 176.870 -0.281 0.000 1.085 304 L CA 3.463 58.120 54.840 -0.305 0.000 0.755 304 L CB -0.972 40.812 42.059 -0.458 0.000 0.904 304 L HN 0.805 nan 8.230 nan 0.000 0.435 305 T N -0.667 113.849 114.554 -0.064 0.000 2.684 305 T HA -0.232 4.118 4.350 0.000 0.000 0.267 305 T C 1.744 176.252 174.700 -0.319 0.000 1.036 305 T CA 1.805 63.888 62.100 -0.029 0.000 1.148 305 T CB -0.169 68.751 68.868 0.086 0.000 0.863 305 T HN 0.395 nan 8.240 nan 0.000 0.436 306 E N 0.615 120.468 120.200 -0.579 0.000 2.107 306 E HA -0.010 4.340 4.350 0.000 0.000 0.191 306 E C 1.950 178.301 176.600 -0.415 0.000 0.982 306 E CA 0.373 56.383 56.400 -0.650 0.000 0.809 306 E CB -0.441 28.747 29.700 -0.854 0.000 0.756 306 E HN 0.277 nan 8.360 nan 0.000 0.459 307 L N 0.344 121.313 121.223 -0.422 0.000 2.083 307 L HA -0.084 4.256 4.340 0.000 0.000 0.209 307 L C 1.908 178.553 176.870 -0.375 0.000 1.083 307 L CA 1.557 56.087 54.840 -0.516 0.000 0.752 307 L CB -0.441 41.165 42.059 -0.756 0.000 0.899 307 L HN 0.269 nan 8.230 nan 0.000 0.433 308 L N -0.842 120.237 121.223 -0.239 0.000 2.083 308 L HA -0.235 4.105 4.340 0.000 0.000 0.209 308 L C 2.535 179.367 176.870 -0.064 0.000 1.083 308 L CA 1.440 56.255 54.840 -0.040 0.000 0.752 308 L CB -0.522 41.509 42.059 -0.047 0.000 0.899 308 L HN 0.267 nan 8.230 nan 0.000 0.433 309 K N -0.685 119.632 120.400 -0.139 0.000 2.103 309 K HA -0.075 4.245 4.320 0.000 0.000 0.204 309 K C 2.051 178.577 176.600 -0.124 0.000 1.052 309 K CA 0.826 57.038 56.287 -0.125 0.000 0.945 309 K CB -0.084 32.317 32.500 -0.165 0.000 0.722 309 K HN 0.087 nan 8.250 nan 0.000 0.443 310 V N 1.559 121.363 119.914 -0.183 0.000 2.358 310 V HA -0.237 3.883 4.120 0.000 0.000 0.246 310 V C 2.341 178.362 176.094 -0.121 0.000 1.047 310 V CA 2.059 64.244 62.300 -0.193 0.000 1.035 310 V CB -0.548 31.025 31.823 -0.417 0.000 0.658 310 V HN 0.339 nan 8.190 nan 0.000 0.452 311 A N -0.173 122.604 122.820 -0.072 0.000 1.930 311 A HA -0.069 4.251 4.320 0.000 0.000 0.217 311 A C 2.390 179.977 177.584 0.004 0.000 1.175 311 A CA 1.907 53.964 52.037 0.034 0.000 0.627 311 A CB -0.639 18.519 19.000 0.264 0.000 0.815 311 A HN 0.558 nan 8.150 nan 0.000 0.443 312 A N -0.322 122.493 122.820 -0.009 0.000 1.930 312 A HA -0.009 4.311 4.320 0.000 0.000 0.217 312 A C 2.191 179.774 177.584 -0.001 0.000 1.175 312 A CA 1.416 53.444 52.037 -0.015 0.000 0.627 312 A CB -0.567 18.419 19.000 -0.023 0.000 0.815 312 A HN 0.640 nan 8.150 nan 0.000 0.443 313 L N -0.709 120.521 121.223 0.010 0.000 2.056 313 L HA -0.095 4.245 4.340 0.000 0.000 0.207 313 L C 2.732 179.679 176.870 0.128 0.000 1.078 313 L CA 1.564 56.444 54.840 0.066 0.000 0.749 313 L CB -0.360 41.732 42.059 0.055 0.000 0.901 313 L HN 0.357 nan 8.230 nan 0.000 0.433 314 A N -0.059 122.807 122.820 0.076 0.000 1.933 314 A HA -0.163 4.157 4.320 0.000 0.000 0.218 314 A C 2.432 180.062 177.584 0.078 0.000 1.175 314 A CA 1.608 53.698 52.037 0.087 0.000 0.628 314 A CB -0.973 18.039 19.000 0.020 0.000 0.814 314 A HN 0.596 nan 8.150 nan 0.000 0.444 315 A N -0.219 122.614 122.820 0.021 0.000 1.972 315 A HA 0.177 4.497 4.320 0.000 0.000 0.219 315 A C 2.338 179.898 177.584 -0.039 0.000 1.169 315 A CA 1.801 53.827 52.037 -0.019 0.000 0.635 315 A CB -0.799 18.176 19.000 -0.042 0.000 0.810 315 A HN 1.093 nan 8.150 nan 0.000 0.446 316 A N -2.432 120.358 122.820 -0.051 0.000 2.172 316 A HA 0.108 4.428 4.320 0.000 0.000 0.216 316 A C 1.339 178.675 177.584 -0.413 0.000 1.154 316 A CA 1.020 52.930 52.037 -0.211 0.000 0.701 316 A CB -0.469 18.387 19.000 -0.240 0.000 0.789 316 A HN 0.593 nan 8.150 nan 0.000 0.465 317 Y N -0.699 119.589 120.300 -0.020 0.000 2.641 317 Y HA 0.173 4.723 4.550 0.000 0.000 0.248 317 Y C -0.033 175.853 175.900 -0.023 0.000 1.170 317 Y CA -0.798 57.293 58.100 -0.016 0.000 1.201 317 Y CB 0.496 38.951 38.460 -0.009 0.000 1.232 317 Y HN 0.305 nan 8.280 nan 0.000 0.537 318 D N 0.018 120.449 120.400 0.052 0.000 2.811 318 D HA -0.151 4.489 4.640 0.000 0.000 0.231 318 D C -0.537 175.772 176.300 0.015 0.000 1.157 318 D CA 0.582 54.590 54.000 0.012 0.000 0.716 318 D CB -1.258 39.542 40.800 -0.000 0.000 1.077 318 D HN 0.041 nan 8.370 nan 0.000 0.428 319 V N 0.864 120.798 119.914 0.034 0.000 2.406 319 V HA 0.245 4.365 4.120 0.000 0.000 0.272 319 V C -1.755 174.310 176.094 -0.048 0.000 1.043 319 V CA -1.251 61.048 62.300 -0.000 0.000 0.915 319 V CB 1.379 33.212 31.823 0.017 0.000 0.988 319 V HN -0.099 nan 8.190 nan 0.000 0.466 320 P HA 0.166 nan 4.420 nan 0.000 0.271 320 P C -0.753 176.457 177.300 -0.150 0.000 1.216 320 P CA -0.030 62.977 63.100 -0.155 0.000 0.776 320 P CB 0.647 32.216 31.700 -0.218 0.000 0.881 321 V N 4.606 124.435 119.914 -0.142 0.000 2.357 321 V HA 0.263 4.384 4.120 0.000 0.000 0.284 321 V C -0.035 176.002 176.094 -0.096 0.000 1.018 321 V CA -0.409 61.842 62.300 -0.082 0.000 0.841 321 V CB 1.839 33.675 31.823 0.021 0.000 0.991 321 V HN 0.213 nan 8.190 nan 0.000 0.437 322 V N 7.434 127.294 119.914 -0.089 0.000 2.327 322 V HA 0.313 4.433 4.120 0.000 0.000 0.272 322 V C -2.443 173.681 176.094 0.050 0.000 1.019 322 V CA -1.830 60.446 62.300 -0.040 0.000 0.814 322 V CB 1.472 33.269 31.823 -0.043 0.000 1.040 322 V HN 0.692 nan 8.190 nan 0.000 0.440 323 P HA -0.051 nan 4.420 nan 0.000 0.266 323 P C -0.075 177.239 177.300 0.023 0.000 1.193 323 P CA 0.200 63.303 63.100 0.004 0.000 0.770 323 P CB 0.244 31.937 31.700 -0.012 0.000 0.836 324 H N 3.901 122.897 119.070 -0.124 0.000 3.015 324 H HA 0.193 4.749 4.556 0.000 0.000 0.268 324 H C -0.005 175.165 175.328 -0.264 0.000 1.113 324 H CA -0.417 55.524 56.048 -0.178 0.000 1.479 324 H CB -0.189 29.409 29.762 -0.274 0.000 1.493 324 H HN 0.556 nan 8.280 nan 0.000 0.486 325 A N 4.837 127.333 122.820 -0.541 0.000 1.840 325 A HA -0.161 4.159 4.320 0.000 0.000 0.341 325 A C 0.618 178.005 177.584 -0.327 0.000 0.784 325 A CA 1.400 53.155 52.037 -0.471 0.000 1.538 325 A CB -0.705 17.892 19.000 -0.672 0.000 0.619 325 A HN 0.765 nan 8.150 nan 0.000 0.209 326 S N 1.677 117.285 115.700 -0.154 0.000 2.855 326 S HA 0.495 4.965 4.470 0.000 0.000 0.249 326 S C 1.165 175.662 174.600 -0.171 0.000 1.033 326 S CA 0.568 58.761 58.200 -0.013 0.000 1.038 326 S CB -0.016 63.202 63.200 0.030 0.000 0.960 326 S HN 2.456 nan 8.310 nan 0.000 0.548 327 G N 2.961 111.490 108.800 -0.452 0.000 2.575 327 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 327 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 327 G C -2.153 171.901 174.900 -1.411 0.000 1.264 327 G CA -0.040 44.568 45.100 -0.819 0.000 0.935 327 G HN 0.283 nan 8.290 nan 0.000 0.568 328 P HA -0.085 nan 4.420 nan 0.000 0.218 328 P C 1.446 178.613 177.300 -0.221 0.000 1.146 328 P CA 1.944 64.795 63.100 -0.416 0.000 0.813 328 P CB -0.167 31.451 31.700 -0.137 0.000 0.778 329 Y N -0.093 119.993 120.300 -0.356 0.000 2.274 329 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 329 Y C 2.499 178.318 175.900 -0.135 0.000 1.145 329 Y CA 1.400 59.195 58.100 -0.508 0.000 1.203 329 Y CB -1.599 36.554 38.460 -0.511 0.000 0.984 329 Y HN 0.127 nan 8.280 nan 0.000 0.533 330 S N -2.141 113.550 115.700 -0.015 0.000 2.483 330 S HA -0.049 4.421 4.470 0.000 0.000 0.221 330 S C 1.629 176.397 174.600 0.279 0.000 1.030 330 S CA 0.148 58.415 58.200 0.112 0.000 0.925 330 S CB -0.765 62.457 63.200 0.036 0.000 0.795 330 S HN 0.257 nan 8.310 nan 0.000 0.511 331 Y N 2.192 122.613 120.300 0.203 0.000 2.145 331 Y HA -0.022 4.528 4.550 0.000 0.000 0.286 331 Y C 2.622 178.589 175.900 0.111 0.000 1.145 331 Y CA 1.015 59.197 58.100 0.137 0.000 1.148 331 Y CB -1.615 36.946 38.460 0.169 0.000 0.981 331 Y HN 0.378 nan 8.280 nan 0.000 0.507 332 H N -1.802 117.470 119.070 0.336 0.000 2.421 332 H HA -0.135 4.421 4.556 0.000 0.000 0.298 332 H C 1.933 177.393 175.328 0.220 0.000 1.087 332 H CA 1.628 57.852 56.048 0.294 0.000 1.330 332 H CB -0.575 29.431 29.762 0.408 0.000 1.388 332 H HN 0.304 nan 8.280 nan 0.000 0.526 333 F N 1.088 121.154 119.950 0.193 0.000 2.118 333 F HA -0.100 4.427 4.527 0.000 0.000 0.293 333 F C 2.350 178.148 175.800 -0.005 0.000 1.102 333 F CA 1.060 59.087 58.000 0.046 0.000 1.247 333 F CB -0.253 38.742 39.000 -0.009 0.000 1.017 333 F HN -0.039 nan 8.300 nan 0.000 0.475 334 Q N 0.524 120.266 119.800 -0.097 0.000 2.181 334 Q HA -0.165 4.175 4.340 0.000 0.000 0.205 334 Q C 1.983 177.827 176.000 -0.259 0.000 0.980 334 Q CA 1.744 57.403 55.803 -0.240 0.000 0.862 334 Q CB -0.665 28.042 28.738 -0.052 0.000 0.905 334 Q HN 0.578 nan 8.270 nan 0.000 0.429 335 I N -0.423 120.033 120.570 -0.189 0.000 3.111 335 I HA -0.103 4.067 4.170 0.000 0.000 0.272 335 I C 1.406 177.411 176.117 -0.187 0.000 1.268 335 I CA 0.933 62.105 61.300 -0.213 0.000 1.467 335 I CB 0.007 37.812 38.000 -0.324 0.000 1.087 335 I HN 0.233 nan 8.210 nan 0.000 0.467 336 S N -1.649 113.933 115.700 -0.196 0.000 2.512 336 S HA 0.237 4.707 4.470 0.000 0.000 0.216 336 S C 0.823 175.297 174.600 -0.211 0.000 1.006 336 S CA -0.499 57.618 58.200 -0.139 0.000 0.915 336 S CB 0.017 63.186 63.200 -0.052 0.000 0.824 336 S HN 0.223 nan 8.310 nan 0.000 0.497 337 Q N 1.525 121.112 119.800 -0.354 0.000 2.204 337 Q HA 0.407 4.747 4.340 0.000 0.000 0.254 337 Q C -2.084 173.777 176.000 -0.232 0.000 0.981 337 Q CA -2.289 53.319 55.803 -0.325 0.000 0.897 337 Q CB 1.010 29.441 28.738 -0.512 0.000 1.273 337 Q HN 0.117 nan 8.270 nan 0.000 0.464 338 P HA -0.047 nan 4.420 nan 0.000 0.231 338 P C 0.172 177.386 177.300 -0.143 0.000 1.168 338 P CA 0.899 63.918 63.100 -0.135 0.000 0.779 338 P CB 0.457 32.096 31.700 -0.101 0.000 0.844 339 N N -0.166 118.434 118.700 -0.167 0.000 2.541 339 N HA 0.053 4.794 4.740 0.000 0.000 0.297 339 N C -0.693 174.691 175.510 -0.210 0.000 1.503 339 N CA -0.261 52.694 53.050 -0.160 0.000 0.919 339 N CB -0.444 37.976 38.487 -0.112 0.000 1.305 339 N HN -0.105 nan 8.380 nan 0.000 0.501 340 T N -1.912 112.484 114.554 -0.264 0.000 3.317 340 T HA 0.332 4.682 4.350 0.000 0.000 0.361 340 T C -1.845 172.671 174.700 -0.307 0.000 1.499 340 T CA -1.235 60.681 62.100 -0.307 0.000 1.529 340 T CB 2.050 70.673 68.868 -0.408 0.000 0.997 340 T HN -0.129 nan 8.240 nan 0.000 0.624 341 P HA -0.017 nan 4.420 nan 0.000 0.216 341 P C 0.132 177.327 177.300 -0.175 0.000 1.150 341 P CA 1.094 63.992 63.100 -0.336 0.000 0.837 341 P CB -0.124 31.317 31.700 -0.433 0.000 0.786 342 F N -3.107 116.857 119.950 0.024 0.000 3.052 342 F HA 0.746 5.273 4.527 0.000 0.000 0.323 342 F C -0.999 174.840 175.800 0.065 0.000 1.178 342 F CA -1.705 56.350 58.000 0.092 0.000 0.892 342 F CB 0.231 39.431 39.000 0.333 0.000 1.416 342 F HN -0.291 nan 8.300 nan 0.000 0.488 343 Q N 0.703 120.667 119.800 0.274 0.000 2.413 343 Q HA 0.441 4.781 4.340 0.000 0.000 0.276 343 Q C -1.584 174.368 176.000 -0.081 0.000 1.099 343 Q CA -0.610 55.146 55.803 -0.079 0.000 0.814 343 Q CB 2.452 30.730 28.738 -0.767 0.000 1.379 343 Q HN 0.746 nan 8.270 nan 0.000 0.436 344 E N 2.116 122.214 120.200 -0.169 0.000 2.231 344 E HA 0.297 4.647 4.350 0.000 0.000 0.277 344 E C -1.691 174.853 176.600 -0.095 0.000 0.999 344 E CA -0.656 55.390 56.400 -0.590 0.000 0.827 344 E CB 0.892 30.277 29.700 -0.525 0.000 1.101 344 E HN 0.677 nan 8.360 nan 0.000 0.393 345 Y N 4.192 124.360 120.300 -0.221 0.000 2.338 345 Y HA 0.310 4.861 4.550 0.000 0.000 0.333 345 Y C -1.215 174.543 175.900 -0.237 0.000 0.968 345 Y CA -0.867 57.207 58.100 -0.043 0.000 1.123 345 Y CB 1.317 39.836 38.460 0.098 0.000 1.165 345 Y HN 0.550 nan 8.280 nan 0.000 0.452 346 L N 6.413 127.309 121.223 -0.545 0.000 2.261 346 L HA 0.608 4.948 4.340 0.000 0.000 0.289 346 L C 0.033 176.835 176.870 -0.114 0.000 1.059 346 L CA -0.624 54.040 54.840 -0.293 0.000 0.816 346 L CB 0.283 42.106 42.059 -0.394 0.000 1.191 346 L HN 0.916 nan 8.230 nan 0.000 0.431 347 A N 3.664 126.535 122.820 0.085 0.000 2.540 347 A HA -0.101 4.219 4.320 0.000 0.000 0.264 347 A C 0.763 178.582 177.584 0.392 0.000 1.080 347 A CA 0.228 52.386 52.037 0.202 0.000 0.776 347 A CB -0.333 18.711 19.000 0.073 0.000 1.011 347 A HN 0.878 nan 8.150 nan 0.000 0.514 348 N N 1.425 120.293 118.700 0.281 0.000 2.314 348 N HA 0.010 4.750 4.740 0.000 0.000 0.200 348 N C 0.186 175.919 175.510 0.372 0.000 1.135 348 N CA 0.591 53.834 53.050 0.323 0.000 0.835 348 N CB 0.050 38.633 38.487 0.160 0.000 0.989 348 N HN 0.617 nan 8.380 nan 0.000 0.478 349 S N -0.945 114.894 115.700 0.233 0.000 2.525 349 S HA 0.399 4.869 4.470 0.000 0.000 0.278 349 S C -1.746 172.745 174.600 -0.182 0.000 1.234 349 S CA -1.177 57.052 58.200 0.049 0.000 1.058 349 S CB 1.883 65.115 63.200 0.053 0.000 0.983 349 S HN -0.065 nan 8.310 nan 0.000 0.495 350 P HA -0.182 nan 4.420 nan 0.000 0.217 350 P C 0.654 177.931 177.300 -0.038 0.000 1.151 350 P CA 1.641 64.477 63.100 -0.440 0.000 0.849 350 P CB -0.059 31.538 31.700 -0.170 0.000 0.787 351 D N -2.980 117.417 120.400 -0.005 0.000 2.369 351 D HA 0.142 4.782 4.640 0.000 0.000 0.211 351 D C 1.274 177.525 176.300 -0.080 0.000 1.077 351 D CA 0.309 54.312 54.000 0.005 0.000 0.842 351 D CB -1.041 39.752 40.800 -0.012 0.000 0.947 351 D HN 0.159 nan 8.370 nan 0.000 0.509 352 G N 1.104 109.863 108.800 -0.067 0.000 2.187 352 G HA2 -0.397 3.563 3.960 0.000 0.000 0.261 352 G HA3 -0.397 3.563 3.960 0.000 0.000 0.261 352 G C 0.895 175.704 174.900 -0.153 0.000 1.000 352 G CA 0.736 45.711 45.100 -0.208 0.000 0.718 352 G HN 0.482 nan 8.290 nan 0.000 0.519 353 K N -0.259 120.094 120.400 -0.079 0.000 2.367 353 K HA 0.285 4.605 4.320 0.000 0.000 0.194 353 K C 1.065 177.649 176.600 -0.026 0.000 1.027 353 K CA 0.846 57.095 56.287 -0.063 0.000 1.075 353 K CB 0.447 32.916 32.500 -0.051 0.000 0.845 353 K HN 0.624 nan 8.250 nan 0.000 0.529 354 S N -0.545 115.154 115.700 -0.001 0.000 2.618 354 S HA 0.472 4.942 4.470 0.000 0.000 0.277 354 S C -0.510 174.130 174.600 0.067 0.000 1.138 354 S CA -1.095 57.121 58.200 0.026 0.000 0.844 354 S CB 1.716 64.927 63.200 0.018 0.000 1.127 354 S HN -0.060 nan 8.310 nan 0.000 0.474 355 V N 0.455 120.415 119.914 0.076 0.000 2.394 355 V HA 0.735 4.855 4.120 0.000 0.000 0.282 355 V C -0.549 175.626 176.094 0.136 0.000 1.031 355 V CA -0.670 61.713 62.300 0.138 0.000 0.881 355 V CB 0.221 32.064 31.823 0.034 0.000 0.982 355 V HN 0.861 nan 8.190 nan 0.000 0.451 356 L N 4.222 125.576 121.223 0.217 0.000 2.319 356 L HA 0.648 4.988 4.340 0.000 0.000 0.267 356 L C -2.455 174.552 176.870 0.229 0.000 1.011 356 L CA -2.271 52.673 54.840 0.173 0.000 0.818 356 L CB 2.238 44.387 42.059 0.149 0.000 1.316 356 L HN 0.363 nan 8.230 nan 0.000 0.432 357 P HA -0.078 nan 4.420 nan 0.000 0.264 357 P C 0.929 178.281 177.300 0.086 0.000 1.183 357 P CA -0.119 63.091 63.100 0.183 0.000 0.763 357 P CB 0.597 32.402 31.700 0.176 0.000 0.807 358 V N 0.404 120.281 119.914 -0.061 0.000 2.490 358 V HA -0.185 3.935 4.120 0.000 0.000 0.250 358 V C 0.945 176.811 176.094 -0.381 0.000 1.061 358 V CA 1.778 63.856 62.300 -0.369 0.000 1.064 358 V CB -1.364 30.019 31.823 -0.733 0.000 0.670 358 V HN 0.306 nan 8.190 nan 0.000 0.461 359 F N 1.963 121.995 119.950 0.136 0.000 2.668 359 F HA 0.725 5.252 4.527 0.000 0.000 0.297 359 F C 1.663 177.488 175.800 0.042 0.000 1.124 359 F CA -0.264 57.797 58.000 0.101 0.000 1.353 359 F CB -0.236 38.895 39.000 0.218 0.000 0.992 359 F HN 0.482 nan 8.300 nan 0.000 0.524 360 G N 1.760 110.659 108.800 0.165 0.000 2.574 360 G HA2 -0.375 3.586 3.960 0.000 0.000 0.286 360 G HA3 -0.375 3.586 3.960 0.000 0.000 0.286 360 G C 0.679 175.641 174.900 0.102 0.000 1.212 360 G CA 0.461 45.628 45.100 0.112 0.000 0.979 360 G HN 0.395 nan 8.290 nan 0.000 0.557 361 D N 0.566 120.994 120.400 0.047 0.000 2.325 361 D HA 0.215 4.855 4.640 0.000 0.000 0.225 361 D C 2.174 178.445 176.300 -0.049 0.000 1.096 361 D CA 0.573 54.587 54.000 0.024 0.000 0.844 361 D CB 0.362 41.170 40.800 0.013 0.000 0.925 361 D HN 0.452 nan 8.370 nan 0.000 0.513 362 L N -0.182 120.958 121.223 -0.138 0.000 2.046 362 L HA 0.129 4.469 4.340 0.000 0.000 0.208 362 L C -0.099 176.461 176.870 -0.517 0.000 1.077 362 L CA 1.349 55.932 54.840 -0.428 0.000 0.747 362 L CB -0.339 41.290 42.059 -0.717 0.000 0.896 362 L HN -0.142 nan 8.230 nan 0.000 0.432 363 F N -1.055 118.943 119.950 0.080 0.000 2.507 363 F HA 0.327 4.855 4.527 0.000 0.000 0.327 363 F C 1.274 177.126 175.800 0.088 0.000 1.068 363 F CA -0.602 57.450 58.000 0.088 0.000 0.965 363 F CB 0.824 39.912 39.000 0.147 0.000 1.192 363 F HN -0.101 nan 8.300 nan 0.000 0.476 364 I N -1.668 119.067 120.570 0.275 0.000 3.783 364 I HA 0.184 4.355 4.170 0.000 0.000 0.310 364 I C 0.101 176.317 176.117 0.164 0.000 1.274 364 I CA 0.319 61.722 61.300 0.172 0.000 1.294 364 I CB -0.103 37.971 38.000 0.124 0.000 1.051 364 I HN 0.472 nan 8.210 nan 0.000 0.435 365 D N 0.404 120.923 120.400 0.199 0.000 2.740 365 D HA 0.091 4.731 4.640 0.000 0.000 0.301 365 D C 0.120 176.511 176.300 0.152 0.000 1.408 365 D CA -0.400 53.689 54.000 0.149 0.000 0.808 365 D CB -0.443 40.433 40.800 0.127 0.000 1.128 365 D HN 0.399 nan 8.370 nan 0.000 0.465 366 E N 2.383 122.702 120.200 0.197 0.000 2.417 366 E HA 0.090 4.441 4.350 0.000 0.000 0.261 366 E C -1.905 174.793 176.600 0.164 0.000 1.000 366 E CA -1.329 55.189 56.400 0.197 0.000 0.919 366 E CB 0.728 30.595 29.700 0.278 0.000 0.955 366 E HN 0.087 nan 8.360 nan 0.000 0.455 367 P HA 0.166 nan 4.420 nan 0.000 0.276 367 P C -0.690 176.662 177.300 0.086 0.000 1.243 367 P CA 0.246 63.413 63.100 0.110 0.000 0.768 367 P CB 0.572 32.353 31.700 0.134 0.000 0.856 368 I N 5.992 126.519 120.570 -0.071 0.000 2.474 368 I HA 0.263 4.433 4.170 0.000 0.000 0.294 368 I C -1.870 173.953 176.117 -0.489 0.000 1.005 368 I CA -2.710 58.453 61.300 -0.229 0.000 1.113 368 I CB 2.838 40.751 38.000 -0.144 0.000 1.289 368 I HN 0.158 nan 8.210 nan 0.000 0.436 369 P HA 0.052 nan 4.420 nan 0.000 0.226 369 P C 0.911 177.741 177.300 -0.783 0.000 1.783 369 P CA -0.170 62.338 63.100 -0.987 0.000 0.980 369 P CB -0.358 30.377 31.700 -1.609 0.000 1.967 370 T N -1.492 112.732 114.554 -0.550 0.000 2.897 370 T HA -0.122 4.229 4.350 0.000 0.000 0.271 370 T C 1.181 175.625 174.700 -0.426 0.000 1.084 370 T CA 1.081 62.950 62.100 -0.386 0.000 1.123 370 T CB -0.424 68.286 68.868 -0.264 0.000 0.865 370 T HN 0.249 nan 8.240 nan 0.000 0.496 371 K N 0.501 120.566 120.400 -0.558 0.000 2.455 371 K HA 0.449 4.769 4.320 0.000 0.000 0.206 371 K C 1.193 177.466 176.600 -0.545 0.000 1.027 371 K CA 0.153 56.162 56.287 -0.464 0.000 1.113 371 K CB 0.716 33.016 32.500 -0.333 0.000 0.850 371 K HN 0.426 nan 8.250 nan 0.000 0.503 372 G N 1.659 109.858 108.800 -1.002 0.000 2.176 372 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 372 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 372 G C -0.270 174.427 174.900 -0.338 0.000 0.979 372 G CA 0.777 45.205 45.100 -1.121 0.000 0.641 372 G HN 0.450 nan 8.290 nan 0.000 0.530 373 Y N -2.383 117.662 120.300 -0.425 0.000 2.713 373 Y HA 0.793 5.343 4.550 0.000 0.000 0.335 373 Y C -1.024 174.758 175.900 -0.197 0.000 1.222 373 Y CA -1.930 56.112 58.100 -0.096 0.000 1.061 373 Y CB 0.912 39.370 38.460 -0.004 0.000 1.314 373 Y HN 0.270 nan 8.280 nan 0.000 0.453 374 L N 1.632 122.928 121.223 0.122 0.000 2.376 374 L HA 0.807 5.148 4.340 0.000 0.000 0.258 374 L C -0.554 176.396 176.870 0.133 0.000 1.013 374 L CA -0.870 53.944 54.840 -0.043 0.000 0.822 374 L CB 2.974 44.967 42.059 -0.110 0.000 1.388 374 L HN 1.032 nan 8.230 nan 0.000 0.413 375 T N -4.545 110.036 114.554 0.045 0.000 2.910 375 T HA 0.269 4.619 4.350 0.000 0.000 0.287 375 T C 0.951 175.607 174.700 -0.073 0.000 1.050 375 T CA 0.106 62.221 62.100 0.025 0.000 1.011 375 T CB 1.584 70.490 68.868 0.063 0.000 1.195 375 T HN 0.752 nan 8.240 nan 0.000 0.540 376 T N -1.071 113.414 114.554 -0.114 0.000 2.833 376 T HA -0.054 4.296 4.350 0.000 0.000 0.269 376 T C 2.297 176.975 174.700 -0.036 0.000 1.054 376 T CA 1.084 63.065 62.100 -0.198 0.000 1.135 376 T CB -0.979 67.808 68.868 -0.134 0.000 0.869 376 T HN 0.874 nan 8.240 nan 0.000 0.466 377 A N 2.430 125.253 122.820 0.006 0.000 1.933 377 A HA -0.141 4.179 4.320 0.000 0.000 0.218 377 A C 2.193 179.799 177.584 0.037 0.000 1.175 377 A CA 1.682 53.742 52.037 0.038 0.000 0.628 377 A CB -0.730 18.287 19.000 0.029 0.000 0.814 377 A HN 0.489 nan 8.150 nan 0.000 0.444 378 D N -0.170 120.234 120.400 0.006 0.000 2.264 378 D HA -0.050 4.591 4.640 0.000 0.000 0.208 378 D C 1.470 177.803 176.300 0.054 0.000 0.966 378 D CA 0.864 54.870 54.000 0.010 0.000 0.864 378 D CB -0.086 40.692 40.800 -0.037 0.000 0.933 378 D HN 0.493 nan 8.370 nan 0.000 0.499 379 L N 0.405 121.649 121.223 0.035 0.000 2.607 379 L HA 0.106 4.447 4.340 0.000 0.000 0.228 379 L C 0.191 177.222 176.870 0.269 0.000 1.123 379 L CA -0.017 54.876 54.840 0.087 0.000 0.890 379 L CB 0.319 42.225 42.059 -0.254 0.000 1.103 379 L HN -0.328 nan 8.230 nan 0.000 0.468 380 D N 2.776 123.306 120.400 0.218 0.000 2.600 380 D HA 0.173 4.813 4.640 0.000 0.000 0.226 380 D C 0.131 176.520 176.300 0.149 0.000 1.119 380 D CA 0.548 54.673 54.000 0.208 0.000 1.051 380 D CB 0.358 41.248 40.800 0.151 0.000 1.106 380 D HN 0.054 nan 8.370 nan 0.000 0.491 381 K N 0.826 121.330 120.400 0.173 0.000 2.512 381 K HA 0.458 4.778 4.320 0.000 0.000 0.263 381 K C -2.792 173.864 176.600 0.093 0.000 0.966 381 K CA -2.068 54.292 56.287 0.121 0.000 0.851 381 K CB 1.685 34.263 32.500 0.131 0.000 1.395 381 K HN -0.131 nan 8.250 nan 0.000 0.440 382 P HA 0.057 nan 4.420 nan 0.000 0.268 382 P C 0.641 177.912 177.300 -0.049 0.000 1.204 382 P CA 0.934 64.031 63.100 -0.004 0.000 0.768 382 P CB 0.468 32.164 31.700 -0.007 0.000 0.842 383 G N 2.500 111.232 108.800 -0.113 0.000 2.583 383 G HA2 -0.344 3.617 3.960 0.000 0.000 0.292 383 G HA3 -0.344 3.617 3.960 0.000 0.000 0.292 383 G C 0.400 175.061 174.900 -0.397 0.000 1.203 383 G CA 0.044 44.991 45.100 -0.255 0.000 0.987 383 G HN 0.407 nan 8.290 nan 0.000 0.554 384 F N 3.152 122.978 119.950 -0.207 0.000 2.773 384 F HA 0.408 4.935 4.527 0.000 0.000 0.304 384 F C 2.269 177.974 175.800 -0.158 0.000 1.129 384 F CA 1.211 59.005 58.000 -0.345 0.000 1.378 384 F CB 0.168 39.038 39.000 -0.217 0.000 1.095 384 F HN 1.577 nan 8.300 nan 0.000 0.565 385 G N 0.988 109.821 108.800 0.055 0.000 2.168 385 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 385 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 385 G C 0.126 175.056 174.900 0.049 0.000 0.997 385 G CA 0.039 45.196 45.100 0.094 0.000 0.708 385 G HN 0.310 nan 8.290 nan 0.000 0.520 386 L N 1.090 122.288 121.223 -0.042 0.000 2.282 386 L HA 0.530 4.870 4.340 0.000 0.000 0.288 386 L C 0.206 177.174 176.870 0.162 0.000 1.033 386 L CA -0.565 54.177 54.840 -0.164 0.000 0.807 386 L CB 1.811 43.364 42.059 -0.844 0.000 1.209 386 L HN 0.064 nan 8.230 nan 0.000 0.423 387 T N 4.135 118.853 114.554 0.274 0.000 2.771 387 T HA 0.482 4.832 4.350 0.000 0.000 0.281 387 T C 0.247 175.224 174.700 0.462 0.000 0.982 387 T CA -0.429 61.903 62.100 0.387 0.000 0.978 387 T CB 1.117 70.128 68.868 0.238 0.000 0.930 387 T HN 0.273 nan 8.240 nan 0.000 0.447 388 I N 3.798 124.571 120.570 0.338 0.000 2.598 388 I HA 0.020 4.190 4.170 0.000 0.000 0.284 388 I C 1.021 177.164 176.117 0.043 0.000 1.140 388 I CA -0.336 61.018 61.300 0.090 0.000 1.420 388 I CB 0.288 38.148 38.000 -0.234 0.000 1.387 388 I HN 0.521 nan 8.210 nan 0.000 0.553 389 N N 9.323 128.021 118.700 -0.005 0.000 2.452 389 N HA 0.055 4.795 4.740 0.000 0.000 0.266 389 N C -1.753 173.733 175.510 -0.041 0.000 1.209 389 N CA -1.590 51.459 53.050 -0.002 0.000 0.929 389 N CB 1.199 39.677 38.487 -0.016 0.000 1.063 389 N HN 0.252 nan 8.380 nan 0.000 0.472 390 P HA -0.139 nan 4.420 nan 0.000 0.216 390 P C 0.707 177.982 177.300 -0.042 0.000 1.150 390 P CA 1.567 64.649 63.100 -0.030 0.000 0.843 390 P CB 0.174 31.871 31.700 -0.006 0.000 0.787 391 A N -0.126 122.675 122.820 -0.031 0.000 1.933 391 A HA -0.081 4.240 4.320 0.000 0.000 0.218 391 A C 2.261 179.814 177.584 -0.052 0.000 1.175 391 A CA 1.894 53.912 52.037 -0.031 0.000 0.628 391 A CB -1.505 17.485 19.000 -0.017 0.000 0.814 391 A HN 0.209 nan 8.150 nan 0.000 0.444 392 A N -0.771 122.004 122.820 -0.075 0.000 2.119 392 A HA -0.004 4.317 4.320 0.000 0.000 0.217 392 A C 2.023 179.526 177.584 -0.134 0.000 1.153 392 A CA 1.502 53.475 52.037 -0.105 0.000 0.692 392 A CB -0.396 18.515 19.000 -0.148 0.000 0.799 392 A HN 0.411 nan 8.150 nan 0.000 0.458 393 R N 0.243 120.660 120.500 -0.138 0.000 2.139 393 R HA -0.144 4.196 4.340 0.000 0.000 0.243 393 R C 2.074 178.292 176.300 -0.137 0.000 1.145 393 R CA 1.694 57.690 56.100 -0.173 0.000 0.976 393 R CB -0.607 29.609 30.300 -0.139 0.000 0.866 393 R HN 0.464 nan 8.270 nan 0.000 0.449 394 A N 0.103 122.873 122.820 -0.085 0.000 1.969 394 A HA -0.103 4.217 4.320 0.000 0.000 0.218 394 A C 1.681 179.239 177.584 -0.043 0.000 1.169 394 A CA 1.263 53.269 52.037 -0.052 0.000 0.635 394 A CB -0.236 18.744 19.000 -0.034 0.000 0.810 394 A HN 0.269 nan 8.150 nan 0.000 0.445 395 K N -0.422 119.944 120.400 -0.056 0.000 2.525 395 K HA 0.158 4.478 4.320 0.000 0.000 0.192 395 K C -0.439 176.145 176.600 -0.026 0.000 1.029 395 K CA 0.038 56.303 56.287 -0.036 0.000 1.029 395 K CB -0.177 32.298 32.500 -0.042 0.000 0.814 395 K HN 0.417 nan 8.250 nan 0.000 0.503 396 L N 2.509 123.692 121.223 -0.068 0.000 2.295 396 L HA 0.252 4.592 4.340 0.000 0.000 0.288 396 L C -0.099 176.841 176.870 0.117 0.000 1.079 396 L CA -0.293 54.514 54.840 -0.054 0.000 0.830 396 L CB 0.361 42.193 42.059 -0.377 0.000 1.200 396 L HN -0.014 nan 8.230 nan 0.000 0.438 397 I N 5.707 126.414 120.570 0.229 0.000 2.304 397 I HA 0.259 4.430 4.170 0.000 0.000 0.291 397 I C -2.047 174.319 176.117 0.415 0.000 1.018 397 I CA -2.070 59.387 61.300 0.262 0.000 1.260 397 I CB 1.073 39.174 38.000 0.169 0.000 1.390 397 I HN 0.276 nan 8.210 nan 0.000 0.475 398 P HA -0.027 nan 4.420 nan 0.000 0.265 398 P C 0.629 178.052 177.300 0.204 0.000 1.193 398 P CA 0.067 63.310 63.100 0.239 0.000 0.765 398 P CB 0.607 32.426 31.700 0.199 0.000 0.823 399 S N 0.704 116.433 115.700 0.048 0.000 2.607 399 S HA -0.097 4.374 4.470 0.000 0.000 0.224 399 S C 1.048 175.559 174.600 -0.147 0.000 0.969 399 S CA 0.543 58.730 58.200 -0.022 0.000 0.927 399 S CB -0.824 62.396 63.200 0.034 0.000 0.772 399 S HN 0.298 nan 8.310 nan 0.000 0.533 400 D N 2.411 122.829 120.400 0.030 0.000 2.149 400 D HA -0.229 4.411 4.640 0.000 0.000 0.194 400 D C 1.670 177.985 176.300 0.025 0.000 1.001 400 D CA 1.964 56.020 54.000 0.095 0.000 0.849 400 D CB -0.878 39.978 40.800 0.093 0.000 0.939 400 D HN 0.855 nan 8.370 nan 0.000 0.449 401 Y N 0.386 120.672 120.300 -0.023 0.000 2.298 401 Y HA -0.101 4.449 4.550 0.000 0.000 0.287 401 Y C 1.913 177.746 175.900 -0.111 0.000 1.164 401 Y CA 0.765 58.841 58.100 -0.040 0.000 1.229 401 Y CB -0.880 37.563 38.460 -0.029 0.000 0.977 401 Y HN -0.017 nan 8.280 nan 0.000 0.538 402 L N -1.006 119.608 121.223 -1.016 0.000 2.465 402 L HA -0.066 4.274 4.340 0.000 0.000 0.224 402 L C 0.818 177.281 176.870 -0.677 0.000 1.145 402 L CA 0.732 55.007 54.840 -0.942 0.000 0.834 402 L CB -0.398 40.969 42.059 -1.153 0.000 0.944 402 L HN 0.239 nan 8.230 nan 0.000 0.451 403 F N -0.887 119.010 119.950 -0.089 0.000 2.653 403 F HA 0.160 4.687 4.527 0.000 0.000 0.304 403 F C 0.927 176.716 175.800 -0.019 0.000 1.092 403 F CA -0.458 57.512 58.000 -0.050 0.000 1.279 403 F CB -0.079 38.833 39.000 -0.148 0.000 1.044 403 F HN -0.182 nan 8.300 nan 0.000 0.564 404 K N 1.791 122.247 120.400 0.093 0.000 2.333 404 K HA 0.238 4.558 4.320 0.000 0.000 0.241 404 K C -0.098 176.541 176.600 0.066 0.000 1.193 404 K CA -0.256 56.081 56.287 0.082 0.000 1.142 404 K CB 0.875 33.423 32.500 0.080 0.000 1.731 404 K HN 0.017 nan 8.250 nan 0.000 0.344 405 V N 3.697 123.655 119.914 0.074 0.000 2.555 405 V HA 0.144 4.264 4.120 0.000 0.000 0.286 405 V C -1.206 174.912 176.094 0.040 0.000 1.044 405 V CA -1.446 60.888 62.300 0.058 0.000 1.026 405 V CB 0.229 32.095 31.823 0.073 0.000 0.981 405 V HN 0.596 nan 8.190 nan 0.000 0.480 406 P HA 0.000 nan 4.420 nan 0.000 0.216 406 P CA 0.000 63.112 63.100 0.020 0.000 0.800 406 P CB 0.000 31.709 31.700 0.014 0.000 0.726