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_E DATA FIRST_RESID 1 DATA SEQUENCE LSSVKDFPKI KAIRSFIIGG VGSGGDYHNV KGGHWLIDSD ISTPASKWEQ DATA SEQUENCE YKKSRTSWGI NVLGSFLVEI EATDGTVGFA TGFGGPPACW LVHQHFERFL DATA SEQUENCE IGADPRNTNL LFEQXYRASX FYGRKGLPIA VISVIDLALW DLLGKVRNEP DATA SEQUENCE VYRLIGGATK ERLDFYCTGP EPTAAKAXGF WGGKVPLPFC PDDGHEGLRK DATA SEQUENCE NVEFLRKHRE AVGPDFPIXV DCYXSLNVSY TIELVKACLD LNINWWEECL DATA SEQUENCE SPDDTDGFAL IKRAHPTVKF TTGEHEYSRY GFRKLVEGRN LDIIQPDVXW DATA SEQUENCE LGGLTELLKV AALAAAYDVP VVPHASGPYS YHFQISQPNT PFQEYLANSP DATA SEQUENCE DGKSVLPVFG DLFIDEPIPT KGYLTTADLD KPGFGLTINP AARAKLIPSD DATA SEQUENCE YLFKVPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.065 42.059 0.009 0.000 0.961 2 S N -0.674 115.033 115.700 0.013 0.000 2.555 2 S HA -0.016 4.453 4.470 -0.000 0.000 0.230 2 S C 1.236 175.844 174.600 0.013 0.000 0.978 2 S CA 1.311 59.519 58.200 0.013 0.000 0.934 2 S CB -0.012 63.194 63.200 0.010 0.000 0.766 2 S HN 0.612 nan 8.310 nan 0.000 0.533 3 S N 0.765 116.473 115.700 0.012 0.000 2.603 3 S HA 0.112 4.581 4.470 -0.000 0.000 0.229 3 S C 0.476 175.085 174.600 0.015 0.000 0.972 3 S CA 0.520 58.727 58.200 0.011 0.000 0.935 3 S CB -0.137 63.069 63.200 0.009 0.000 0.769 3 S HN 0.611 nan 8.310 nan 0.000 0.536 4 V N -1.742 118.184 119.914 0.020 0.000 3.130 4 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 4 V C -0.392 175.726 176.094 0.040 0.000 1.158 4 V CA -1.797 60.519 62.300 0.027 0.000 1.029 4 V CB 1.574 33.412 31.823 0.025 0.000 1.057 4 V HN -0.031 nan 8.190 nan 0.000 0.436 5 K N 0.920 121.354 120.400 0.056 0.000 2.550 5 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 5 K C -0.377 176.282 176.600 0.099 0.000 0.987 5 K CA 0.594 56.928 56.287 0.078 0.000 1.048 5 K CB 0.154 32.728 32.500 0.124 0.000 0.879 5 K HN 0.986 nan 8.250 nan 0.000 0.491 6 D N 4.635 125.076 120.400 0.068 0.000 2.479 6 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 6 D C -1.023 175.325 176.300 0.080 0.000 1.131 6 D CA -0.394 53.648 54.000 0.070 0.000 0.916 6 D CB -0.210 40.608 40.800 0.030 0.000 1.022 6 D HN 0.288 nan 8.370 nan 0.000 0.515 7 F N 4.362 124.303 119.950 -0.016 0.000 2.484 7 F HA 0.255 4.781 4.527 -0.000 0.000 0.360 7 F C -1.413 174.377 175.800 -0.017 0.000 1.101 7 F CA -1.565 56.423 58.000 -0.021 0.000 1.251 7 F CB 0.606 39.588 39.000 -0.031 0.000 1.132 7 F HN 0.305 nan 8.300 nan 0.000 0.570 8 P HA 0.058 nan 4.420 nan 0.000 0.271 8 P C -1.008 176.354 177.300 0.103 0.000 1.216 8 P CA -0.322 62.765 63.100 -0.022 0.000 0.776 8 P CB 0.846 32.472 31.700 -0.122 0.000 0.881 9 K N 2.122 122.568 120.400 0.076 0.000 2.098 9 K HA 0.414 4.734 4.320 -0.000 0.000 0.244 9 K C 0.598 177.238 176.600 0.066 0.000 1.014 9 K CA -1.021 55.315 56.287 0.082 0.000 0.917 9 K CB 0.746 33.281 32.500 0.058 0.000 1.072 9 K HN 0.477 nan 8.250 nan 0.000 0.477 10 I N 2.153 122.762 120.570 0.065 0.000 2.533 10 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 10 I C 1.708 177.856 176.117 0.051 0.000 1.109 10 I CA 0.370 61.706 61.300 0.061 0.000 1.412 10 I CB 0.574 38.612 38.000 0.063 0.000 1.396 10 I HN 0.581 nan 8.210 nan 0.000 0.543 11 K N 5.588 126.018 120.400 0.051 0.000 2.214 11 K HA 0.348 4.668 4.320 -0.000 0.000 0.201 11 K C 0.349 176.978 176.600 0.047 0.000 1.049 11 K CA 0.485 56.798 56.287 0.043 0.000 0.978 11 K CB 0.518 33.041 32.500 0.039 0.000 0.842 11 K HN 0.755 nan 8.250 nan 0.000 0.474 12 A N 0.705 123.563 122.820 0.063 0.000 2.610 12 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 12 A C -1.849 175.795 177.584 0.101 0.000 1.086 12 A CA -0.772 51.309 52.037 0.072 0.000 0.677 12 A CB 1.135 20.175 19.000 0.067 0.000 1.278 12 A HN 0.247 nan 8.150 nan 0.000 0.414 13 I N 0.134 120.776 120.570 0.120 0.000 2.569 13 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 13 I C -0.886 175.364 176.117 0.223 0.000 1.088 13 I CA -0.630 60.762 61.300 0.153 0.000 1.047 13 I CB 1.602 39.672 38.000 0.116 0.000 1.237 13 I HN 0.796 nan 8.210 nan 0.000 0.421 14 R N 4.416 125.049 120.500 0.222 0.000 2.750 14 R HA 0.661 5.001 4.340 -0.000 0.000 0.281 14 R C -1.184 175.201 176.300 0.141 0.000 0.972 14 R CA -0.789 55.414 56.100 0.171 0.000 0.912 14 R CB 2.324 32.706 30.300 0.136 0.000 1.187 14 R HN 0.719 nan 8.270 nan 0.000 0.464 15 S N 1.315 117.012 115.700 -0.005 0.000 2.548 15 S HA 0.756 5.226 4.470 -0.000 0.000 0.286 15 S C -0.959 173.459 174.600 -0.303 0.000 1.098 15 S CA -0.780 57.472 58.200 0.087 0.000 0.930 15 S CB 1.262 64.640 63.200 0.297 0.000 1.070 15 S HN 0.398 nan 8.310 nan 0.000 0.480 16 F N 0.309 120.420 119.950 0.268 0.000 2.599 16 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 16 F C -0.735 175.205 175.800 0.233 0.000 1.076 16 F CA -1.076 57.049 58.000 0.209 0.000 0.937 16 F CB 1.445 40.519 39.000 0.123 0.000 1.282 16 F HN 0.424 nan 8.300 nan 0.000 0.460 17 I N 2.825 123.625 120.570 0.383 0.000 2.359 17 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 17 I C -0.245 176.008 176.117 0.227 0.000 0.987 17 I CA -0.324 61.154 61.300 0.297 0.000 1.225 17 I CB 1.185 39.338 38.000 0.255 0.000 1.366 17 I HN 0.348 nan 8.210 nan 0.000 0.466 18 I N 5.651 126.325 120.570 0.173 0.000 2.337 18 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 18 I C 1.097 177.257 176.117 0.071 0.000 1.046 18 I CA -0.213 61.140 61.300 0.089 0.000 1.324 18 I CB 0.332 38.358 38.000 0.043 0.000 1.409 18 I HN 0.707 nan 8.210 nan 0.000 0.494 19 G N 4.064 112.893 108.800 0.049 0.000 2.594 19 G HA2 0.450 4.410 3.960 -0.000 0.000 0.243 19 G HA3 0.450 4.410 3.960 -0.000 0.000 0.243 19 G C 0.519 175.432 174.900 0.022 0.000 1.229 19 G CA 0.449 45.569 45.100 0.033 0.000 0.843 19 G HN 1.035 nan 8.290 nan 0.000 0.578 20 G N -1.210 107.602 108.800 0.020 0.000 2.562 20 G HA2 0.208 4.167 3.960 -0.000 0.000 0.250 20 G HA3 0.208 4.167 3.960 -0.000 0.000 0.250 20 G C 0.173 175.089 174.900 0.026 0.000 1.269 20 G CA 0.971 46.082 45.100 0.018 0.000 0.919 20 G HN 2.267 nan 8.290 nan 0.000 0.574 21 V N -4.190 115.738 119.914 0.024 0.000 3.167 21 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 21 V C 1.582 177.693 176.094 0.028 0.000 1.207 21 V CA 0.635 62.952 62.300 0.028 0.000 1.059 21 V CB 0.928 32.766 31.823 0.024 0.000 1.079 21 V HN 3.088 nan 8.190 nan 0.000 0.446 22 G N 0.799 109.617 108.800 0.029 0.000 2.168 22 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.263 22 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.263 22 G C 0.250 175.177 174.900 0.045 0.000 0.977 22 G CA 0.870 45.993 45.100 0.038 0.000 0.659 22 G HN 2.363 nan 8.290 nan 0.000 0.533 23 S N -1.141 114.580 115.700 0.035 0.000 2.571 23 S HA 0.964 5.434 4.470 -0.000 0.000 0.284 23 S C 0.231 174.842 174.600 0.018 0.000 1.128 23 S CA 0.440 58.652 58.200 0.020 0.000 0.970 23 S CB 2.564 65.745 63.200 -0.032 0.000 1.039 23 S HN 2.407 nan 8.310 nan 0.000 0.485 24 G N 1.393 110.220 108.800 0.044 0.000 2.373 24 G HA2 0.305 4.265 3.960 -0.000 0.000 0.634 24 G HA3 0.305 4.265 3.960 -0.000 0.000 0.634 24 G C 0.466 175.461 174.900 0.157 0.000 1.267 24 G CA -0.141 44.965 45.100 0.010 0.000 1.008 24 G HN 1.566 nan 8.290 nan 0.000 0.497 25 G N -0.870 107.964 108.800 0.057 0.000 2.572 25 G HA2 0.218 4.178 3.960 -0.000 0.000 0.216 25 G HA3 0.218 4.178 3.960 -0.000 0.000 0.216 25 G C 0.537 175.386 174.900 -0.085 0.000 1.133 25 G CA 1.277 46.426 45.100 0.081 0.000 0.791 25 G HN 0.740 nan 8.290 nan 0.000 0.538 26 D N 0.151 120.600 120.400 0.083 0.000 2.383 26 D HA 0.119 4.758 4.640 -0.000 0.000 0.245 26 D C 0.875 177.159 176.300 -0.026 0.000 1.263 26 D CA -0.618 53.455 54.000 0.121 0.000 0.936 26 D CB 0.172 41.136 40.800 0.273 0.000 1.053 26 D HN 0.312 nan 8.370 nan 0.000 0.507 27 Y N 1.721 122.009 120.300 -0.021 0.000 2.207 27 Y HA -0.192 4.358 4.550 -0.000 0.000 0.287 27 Y C 1.827 177.437 175.900 -0.482 0.000 1.156 27 Y CA 1.315 59.224 58.100 -0.319 0.000 1.182 27 Y CB -0.487 37.654 38.460 -0.532 0.000 0.979 27 Y HN 0.603 nan 8.280 nan 0.000 0.521 28 H N -1.867 117.281 119.070 0.131 0.000 2.539 28 H HA 0.078 4.634 4.556 -0.000 0.000 0.269 28 H C 0.426 175.715 175.328 -0.064 0.000 0.980 28 H CA 0.132 56.156 56.048 -0.040 0.000 1.152 28 H CB -0.085 29.662 29.762 -0.025 0.000 1.407 28 H HN 0.080 nan 8.280 nan 0.000 0.564 29 N N 1.891 120.625 118.700 0.056 0.000 3.188 29 N HA 0.087 4.827 4.740 -0.000 0.000 0.279 29 N C -0.659 174.846 175.510 -0.008 0.000 1.213 29 N CA -0.349 52.724 53.050 0.039 0.000 1.138 29 N CB -0.058 38.477 38.487 0.081 0.000 1.417 29 N HN 0.164 nan 8.380 nan 0.000 0.526 30 V N -0.977 118.904 119.914 -0.055 0.000 3.158 30 V HA 0.582 4.701 4.120 -0.000 0.000 0.315 30 V C 0.318 176.408 176.094 -0.007 0.000 1.148 30 V CA -1.363 60.902 62.300 -0.058 0.000 1.042 30 V CB 1.218 32.918 31.823 -0.206 0.000 1.101 30 V HN 0.275 nan 8.190 nan 0.000 0.448 31 K N 1.114 121.539 120.400 0.041 0.000 2.382 31 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 31 K C 0.568 177.207 176.600 0.065 0.000 1.009 31 K CA 0.349 56.668 56.287 0.053 0.000 0.970 31 K CB 0.545 33.085 32.500 0.066 0.000 0.934 31 K HN 1.261 nan 8.250 nan 0.000 0.479 32 G N 1.148 109.975 108.800 0.045 0.000 2.474 32 G HA2 0.299 4.259 3.960 -0.000 0.000 0.233 32 G HA3 0.299 4.259 3.960 -0.000 0.000 0.233 32 G C 0.840 175.781 174.900 0.068 0.000 1.278 32 G CA 0.185 45.313 45.100 0.047 0.000 0.861 32 G HN 0.989 nan 8.290 nan 0.000 0.567 33 G N 0.157 109.003 108.800 0.076 0.000 2.254 33 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.225 33 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.225 33 G C 0.562 175.533 174.900 0.117 0.000 1.003 33 G CA 0.466 45.617 45.100 0.084 0.000 0.622 33 G HN 1.070 nan 8.290 nan 0.000 0.507 34 H N 1.962 121.044 119.070 0.020 0.000 3.004 34 H HA 0.133 4.689 4.556 -0.000 0.000 0.316 34 H C 2.013 177.322 175.328 -0.031 0.000 1.014 34 H CA 0.456 56.499 56.048 -0.008 0.000 1.454 34 H CB -0.006 29.696 29.762 -0.099 0.000 1.472 34 H HN 0.522 nan 8.280 nan 0.000 0.571 35 W N 5.502 126.919 121.300 0.194 0.000 2.341 35 W HA -0.176 4.484 4.660 -0.000 0.000 0.283 35 W C 0.883 177.527 176.519 0.208 0.000 1.215 35 W CA 0.216 57.660 57.345 0.164 0.000 1.211 35 W CB -1.050 28.468 29.460 0.097 0.000 1.131 35 W HN 0.514 nan 8.180 nan 0.000 0.552 36 L N 1.420 122.197 121.223 -0.742 0.000 2.187 36 L HA -0.208 4.131 4.340 -0.000 0.000 0.213 36 L C 2.458 179.130 176.870 -0.331 0.000 1.100 36 L CA 2.034 56.340 54.840 -0.890 0.000 0.765 36 L CB -0.390 41.063 42.059 -1.010 0.000 0.904 36 L HN 0.157 nan 8.230 nan 0.000 0.437 37 I N -6.597 113.871 120.570 -0.170 0.000 4.624 37 I HA 0.170 4.340 4.170 -0.000 0.000 0.327 37 I C 0.534 176.638 176.117 -0.022 0.000 1.295 37 I CA 0.062 61.297 61.300 -0.108 0.000 1.267 37 I CB 0.328 38.258 38.000 -0.117 0.000 1.249 37 I HN -0.121 nan 8.210 nan 0.000 0.440 38 D N 2.338 122.762 120.400 0.040 0.000 2.501 38 D HA 0.213 4.853 4.640 -0.000 0.000 0.224 38 D C 0.544 176.908 176.300 0.106 0.000 1.202 38 D CA 0.331 54.374 54.000 0.071 0.000 0.829 38 D CB 0.988 41.832 40.800 0.074 0.000 1.023 38 D HN 0.450 nan 8.370 nan 0.000 0.499 39 S N -0.382 115.401 115.700 0.137 0.000 2.718 39 S HA 0.336 4.806 4.470 -0.000 0.000 0.300 39 S C -0.094 174.553 174.600 0.079 0.000 1.117 39 S CA -0.865 57.423 58.200 0.148 0.000 1.002 39 S CB 2.092 65.447 63.200 0.258 0.000 1.092 39 S HN -0.201 nan 8.310 nan 0.000 0.542 40 D N 1.137 121.541 120.400 0.007 0.000 2.342 40 D HA 0.347 4.987 4.640 -0.000 0.000 0.260 40 D C -0.563 175.636 176.300 -0.169 0.000 1.278 40 D CA 0.557 54.486 54.000 -0.118 0.000 0.910 40 D CB -0.046 40.580 40.800 -0.290 0.000 1.079 40 D HN 0.455 nan 8.370 nan 0.000 0.496 41 I N 1.206 121.732 120.570 -0.074 0.000 2.478 41 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 41 I C 0.287 176.408 176.117 0.008 0.000 1.042 41 I CA -0.735 60.546 61.300 -0.032 0.000 1.067 41 I CB 2.086 40.111 38.000 0.042 0.000 1.233 41 I HN 0.084 nan 8.210 nan 0.000 0.431 42 S N 4.504 120.201 115.700 -0.005 0.000 2.510 42 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 42 S C 0.002 174.688 174.600 0.142 0.000 1.284 42 S CA -0.057 58.169 58.200 0.042 0.000 1.059 42 S CB 0.120 63.341 63.200 0.035 0.000 0.901 42 S HN 0.771 nan 8.310 nan 0.000 0.491 43 T N 2.722 117.343 114.554 0.111 0.000 2.838 43 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 43 T C -2.558 172.080 174.700 -0.103 0.000 1.113 43 T CA -1.617 60.580 62.100 0.162 0.000 1.008 43 T CB 1.113 70.128 68.868 0.246 0.000 1.259 43 T HN 0.227 nan 8.240 nan 0.000 0.520 44 P HA 0.163 nan 4.420 nan 0.000 0.225 44 P C 0.930 177.993 177.300 -0.395 0.000 1.148 44 P CA 0.848 63.758 63.100 -0.316 0.000 0.779 44 P CB -0.101 31.394 31.700 -0.341 0.000 0.780 45 A N -1.443 121.079 122.820 -0.496 0.000 2.348 45 A HA 0.143 4.463 4.320 -0.000 0.000 0.224 45 A C 1.877 179.362 177.584 -0.165 0.000 1.227 45 A CA 0.225 52.073 52.037 -0.315 0.000 0.885 45 A CB -0.715 17.931 19.000 -0.590 0.000 0.933 45 A HN -0.009 nan 8.150 nan 0.000 0.506 46 S N 0.630 116.208 115.700 -0.203 0.000 2.500 46 S HA -0.112 4.358 4.470 -0.000 0.000 0.239 46 S C 1.636 176.106 174.600 -0.216 0.000 0.989 46 S CA 1.174 59.321 58.200 -0.090 0.000 0.951 46 S CB -0.171 62.995 63.200 -0.056 0.000 0.759 46 S HN 0.676 nan 8.310 nan 0.000 0.523 47 K N 0.200 120.269 120.400 -0.552 0.000 2.209 47 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 47 K C -0.025 176.158 176.600 -0.696 0.000 1.048 47 K CA 0.602 56.410 56.287 -0.797 0.000 0.940 47 K CB 0.061 31.719 32.500 -1.404 0.000 0.729 47 K HN 0.387 nan 8.250 nan 0.000 0.451 48 W N 1.332 122.670 121.300 0.064 0.000 2.417 48 W HA 0.146 4.806 4.660 -0.000 0.000 0.315 48 W C 1.034 177.593 176.519 0.067 0.000 1.045 48 W CA -1.228 56.170 57.345 0.089 0.000 1.221 48 W CB 1.257 30.833 29.460 0.194 0.000 1.309 48 W HN 0.027 nan 8.180 nan 0.000 0.453 49 E N 2.185 122.497 120.200 0.188 0.000 2.114 49 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 49 E C 2.191 178.819 176.600 0.046 0.000 1.008 49 E CA 2.186 58.644 56.400 0.096 0.000 0.810 49 E CB 0.114 29.851 29.700 0.061 0.000 0.739 49 E HN 0.420 nan 8.360 nan 0.000 0.456 50 Q N -0.840 118.920 119.800 -0.066 0.000 2.488 50 Q HA -0.152 4.188 4.340 -0.000 0.000 0.211 50 Q C 0.357 176.145 176.000 -0.353 0.000 0.967 50 Q CA 1.026 56.662 55.803 -0.278 0.000 0.926 50 Q CB -0.165 28.280 28.738 -0.487 0.000 0.992 50 Q HN 0.469 nan 8.270 nan 0.000 0.506 51 Y N -0.144 120.311 120.300 0.258 0.000 2.682 51 Y HA 0.369 4.919 4.550 -0.000 0.000 0.251 51 Y C 1.603 177.710 175.900 0.345 0.000 1.172 51 Y CA -0.727 57.587 58.100 0.356 0.000 1.186 51 Y CB 0.692 39.419 38.460 0.444 0.000 1.216 51 Y HN 0.021 nan 8.280 nan 0.000 0.540 52 K N 0.159 120.743 120.400 0.307 0.000 2.242 52 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 52 K C 1.746 178.468 176.600 0.203 0.000 1.050 52 K CA 0.496 56.923 56.287 0.234 0.000 0.981 52 K CB 0.404 32.997 32.500 0.156 0.000 0.795 52 K HN -0.070 nan 8.250 nan 0.000 0.477 53 K N 0.770 121.273 120.400 0.171 0.000 2.155 53 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 53 K C 0.833 177.506 176.600 0.122 0.000 1.052 53 K CA 0.685 57.050 56.287 0.130 0.000 0.948 53 K CB 0.299 32.858 32.500 0.099 0.000 0.728 53 K HN 0.248 nan 8.250 nan 0.000 0.448 54 S N -1.151 114.634 115.700 0.142 0.000 2.546 54 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 54 S C 0.326 174.946 174.600 0.033 0.000 1.121 54 S CA -0.954 57.290 58.200 0.073 0.000 0.887 54 S CB 2.360 65.580 63.200 0.033 0.000 1.094 54 S HN 0.032 nan 8.310 nan 0.000 0.474 55 R N 0.518 120.941 120.500 -0.129 0.000 2.236 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 55 R C 1.937 177.674 176.300 -0.938 0.000 1.036 55 R CA 1.384 57.155 56.100 -0.548 0.000 1.001 55 R CB -0.574 29.482 30.300 -0.407 0.000 0.896 55 R HN 0.909 nan 8.270 nan 0.000 0.464 56 T N -1.292 113.002 114.554 -0.434 0.000 2.985 56 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 56 T C 2.075 176.651 174.700 -0.207 0.000 1.076 56 T CA 1.021 62.928 62.100 -0.322 0.000 1.135 56 T CB -0.140 68.639 68.868 -0.149 0.000 0.890 56 T HN 0.236 nan 8.240 nan 0.000 0.480 57 S N 1.997 117.648 115.700 -0.081 0.000 2.374 57 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 57 S C 1.974 176.762 174.600 0.313 0.000 1.037 57 S CA 1.188 59.496 58.200 0.180 0.000 1.024 57 S CB -1.221 62.173 63.200 0.324 0.000 0.861 57 S HN 0.916 nan 8.310 nan 0.000 0.456 58 W N 0.764 122.162 121.300 0.162 0.000 3.290 58 W HA 0.552 5.212 4.660 -0.000 0.000 0.287 58 W C 0.968 177.438 176.519 -0.081 0.000 1.288 58 W CA -0.147 57.116 57.345 -0.137 0.000 1.725 58 W CB -0.795 28.528 29.460 -0.228 0.000 1.103 58 W HN 0.601 nan 8.180 nan 0.000 0.670 59 G N 2.168 110.851 108.800 -0.194 0.000 2.135 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.183 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.183 59 G C 0.512 175.262 174.900 -0.249 0.000 1.004 59 G CA 0.058 45.073 45.100 -0.140 0.000 0.677 59 G HN 0.368 nan 8.290 nan 0.000 0.512 60 I N 0.885 121.018 120.570 -0.728 0.000 2.567 60 I HA -0.135 4.035 4.170 -0.000 0.000 0.257 60 I C 1.958 178.006 176.117 -0.114 0.000 1.184 60 I CA 1.875 62.865 61.300 -0.516 0.000 1.451 60 I CB 0.053 37.562 38.000 -0.819 0.000 1.089 60 I HN 0.433 nan 8.210 nan 0.000 0.441 61 N N 0.042 118.676 118.700 -0.110 0.000 2.235 61 N HA -0.057 4.683 4.740 -0.000 0.000 0.209 61 N C 1.335 176.867 175.510 0.037 0.000 1.122 61 N CA 0.216 53.276 53.050 0.017 0.000 0.845 61 N CB -0.193 38.284 38.487 -0.017 0.000 1.004 61 N HN 0.250 nan 8.380 nan 0.000 0.499 62 V N 0.887 120.814 119.914 0.022 0.000 2.490 62 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 62 V C 2.012 178.125 176.094 0.032 0.000 1.061 62 V CA 1.408 63.721 62.300 0.021 0.000 1.064 62 V CB -0.226 31.605 31.823 0.014 0.000 0.670 62 V HN 0.302 nan 8.190 nan 0.000 0.461 63 L N -0.147 121.111 121.223 0.059 0.000 2.068 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.204 63 L C 1.404 178.314 176.870 0.066 0.000 1.076 63 L CA 0.924 55.773 54.840 0.016 0.000 0.753 63 L CB -0.994 41.016 42.059 -0.081 0.000 0.910 63 L HN 0.558 nan 8.230 nan 0.000 0.439 64 G N -0.436 108.451 108.800 0.145 0.000 2.757 64 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.638 64 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.638 64 G C -0.515 174.527 174.900 0.237 0.000 1.344 64 G CA -0.451 44.745 45.100 0.160 0.000 0.855 64 G HN 0.169 nan 8.290 nan 0.000 0.537 65 S N -0.546 115.290 115.700 0.227 0.000 2.651 65 S HA 0.895 5.365 4.470 -0.000 0.000 0.291 65 S C -0.251 174.560 174.600 0.351 0.000 1.141 65 S CA 0.236 58.604 58.200 0.280 0.000 1.027 65 S CB 1.380 64.674 63.200 0.157 0.000 1.043 65 S HN 1.521 nan 8.310 nan 0.000 0.530 66 F N 0.096 120.115 119.950 0.115 0.000 2.643 66 F HA 0.870 5.397 4.527 -0.000 0.000 0.314 66 F C -1.673 174.209 175.800 0.135 0.000 1.096 66 F CA -1.427 56.651 58.000 0.130 0.000 0.953 66 F CB 1.009 40.085 39.000 0.127 0.000 1.345 66 F HN 0.449 nan 8.300 nan 0.000 0.468 67 L N 2.728 124.017 121.223 0.111 0.000 2.386 67 L HA 0.849 5.189 4.340 -0.000 0.000 0.271 67 L C -1.702 175.297 176.870 0.216 0.000 0.993 67 L CA -0.712 54.145 54.840 0.028 0.000 0.819 67 L CB 2.175 44.290 42.059 0.093 0.000 1.294 67 L HN 0.680 nan 8.230 nan 0.000 0.414 68 V N 3.861 123.857 119.914 0.136 0.000 2.540 68 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 68 V C -0.654 175.618 176.094 0.298 0.000 1.035 68 V CA -0.601 61.840 62.300 0.235 0.000 0.873 68 V CB 1.832 33.757 31.823 0.170 0.000 0.992 68 V HN 0.785 nan 8.190 nan 0.000 0.428 69 E N 4.804 125.203 120.200 0.331 0.000 2.187 69 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 69 E C -1.282 175.471 176.600 0.254 0.000 0.896 69 E CA -0.581 56.028 56.400 0.348 0.000 0.766 69 E CB 2.794 32.725 29.700 0.386 0.000 1.142 69 E HN 0.519 nan 8.360 nan 0.000 0.408 70 I N 2.487 123.189 120.570 0.219 0.000 2.411 70 I HA 0.204 4.373 4.170 -0.000 0.000 0.284 70 I C -0.267 175.933 176.117 0.138 0.000 1.012 70 I CA -0.491 60.902 61.300 0.156 0.000 1.119 70 I CB 1.595 39.669 38.000 0.122 0.000 1.261 70 I HN 0.480 nan 8.210 nan 0.000 0.448 71 E N 5.581 125.855 120.200 0.125 0.000 2.175 71 E HA 0.681 5.030 4.350 -0.000 0.000 0.278 71 E C -0.719 175.925 176.600 0.072 0.000 0.969 71 E CA -0.524 55.937 56.400 0.101 0.000 0.796 71 E CB 1.627 31.390 29.700 0.104 0.000 1.104 71 E HN 0.715 nan 8.360 nan 0.000 0.395 72 A N 2.524 125.375 122.820 0.052 0.000 2.252 72 A HA 0.243 4.562 4.320 -0.000 0.000 0.305 72 A C 1.141 178.738 177.584 0.021 0.000 1.097 72 A CA 0.079 52.136 52.037 0.033 0.000 0.849 72 A CB 0.610 19.614 19.000 0.006 0.000 1.142 72 A HN 0.857 nan 8.150 nan 0.000 0.499 73 T N -1.618 112.944 114.554 0.013 0.000 2.977 73 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 73 T C 0.732 175.428 174.700 -0.006 0.000 1.105 73 T CA 1.587 63.692 62.100 0.008 0.000 1.116 73 T CB -0.369 68.504 68.868 0.009 0.000 0.878 73 T HN 0.738 nan 8.240 nan 0.000 0.509 74 D N 0.590 120.974 120.400 -0.025 0.000 2.339 74 D HA 0.215 4.854 4.640 -0.000 0.000 0.217 74 D C 1.657 177.945 176.300 -0.020 0.000 1.050 74 D CA 0.567 54.545 54.000 -0.037 0.000 0.856 74 D CB -0.526 40.226 40.800 -0.079 0.000 0.922 74 D HN 0.576 nan 8.370 nan 0.000 0.518 75 G N -0.056 108.744 108.800 -0.000 0.000 2.217 75 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 75 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 75 G C 0.464 175.379 174.900 0.026 0.000 0.990 75 G CA 0.278 45.389 45.100 0.018 0.000 0.627 75 G HN 0.449 nan 8.290 nan 0.000 0.522 76 T N 1.139 115.695 114.554 0.005 0.000 2.916 76 T HA 0.463 4.813 4.350 -0.000 0.000 0.303 76 T C 0.231 174.958 174.700 0.045 0.000 1.025 76 T CA 0.347 62.453 62.100 0.010 0.000 1.142 76 T CB 2.240 71.087 68.868 -0.035 0.000 0.947 76 T HN 0.590 nan 8.240 nan 0.000 0.544 77 V N 2.755 122.716 119.914 0.078 0.000 2.487 77 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 77 V C 0.635 176.795 176.094 0.109 0.000 1.028 77 V CA -0.849 61.532 62.300 0.135 0.000 0.860 77 V CB 1.826 33.777 31.823 0.214 0.000 0.991 77 V HN 1.042 nan 8.190 nan 0.000 0.427 78 G N 3.674 112.527 108.800 0.088 0.000 2.400 78 G HA2 0.845 4.805 3.960 -0.000 0.000 0.333 78 G HA3 0.845 4.805 3.960 -0.000 0.000 0.333 78 G C -1.204 173.760 174.900 0.107 0.000 1.143 78 G CA -0.438 44.644 45.100 -0.032 0.000 0.914 78 G HN 0.728 nan 8.290 nan 0.000 0.480 79 F N -0.989 119.055 119.950 0.157 0.000 2.711 79 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 79 F C -0.376 175.513 175.800 0.149 0.000 1.141 79 F CA -1.703 56.387 58.000 0.150 0.000 0.941 79 F CB 1.407 40.505 39.000 0.162 0.000 1.349 79 F HN 0.966 nan 8.300 nan 0.000 0.464 80 A N 0.367 123.427 122.820 0.400 0.000 2.608 80 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 80 A C -1.355 176.228 177.584 -0.002 0.000 1.066 80 A CA -0.244 51.892 52.037 0.165 0.000 0.676 80 A CB 1.382 20.269 19.000 -0.189 0.000 1.277 80 A HN 1.248 nan 8.150 nan 0.000 0.413 81 T N -0.810 113.679 114.554 -0.109 0.000 2.930 81 T HA 0.885 5.235 4.350 -0.000 0.000 0.290 81 T C 0.090 174.588 174.700 -0.338 0.000 1.052 81 T CA 0.391 62.325 62.100 -0.277 0.000 1.017 81 T CB 1.688 70.417 68.868 -0.232 0.000 1.137 81 T HN 2.341 nan 8.240 nan 0.000 0.511 82 G N 1.035 109.656 108.800 -0.299 0.000 2.430 82 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 82 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 82 G C -1.405 173.719 174.900 0.373 0.000 1.330 82 G CA -0.721 44.411 45.100 0.054 0.000 0.813 82 G HN 0.919 nan 8.290 nan 0.000 0.487 83 F N -0.529 119.653 119.950 0.387 0.000 2.403 83 F HA 0.749 5.276 4.527 -0.000 0.000 0.326 83 F C 0.941 177.030 175.800 0.482 0.000 1.081 83 F CA 0.068 58.306 58.000 0.396 0.000 1.041 83 F CB 2.232 41.417 39.000 0.309 0.000 1.234 83 F HN 1.349 nan 8.300 nan 0.000 0.503 84 G N 0.693 109.462 108.800 -0.052 0.000 3.302 84 G HA2 0.253 4.213 3.960 -0.000 0.000 0.216 84 G HA3 0.253 4.213 3.960 -0.000 0.000 0.216 84 G C 0.757 175.484 174.900 -0.287 0.000 1.008 84 G CA 0.051 44.902 45.100 -0.415 0.000 0.852 84 G HN 1.848 nan 8.290 nan 0.000 0.485 85 G N 1.541 110.322 108.800 -0.032 0.000 2.602 85 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.306 85 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.306 85 G C -0.516 174.329 174.900 -0.091 0.000 1.301 85 G CA 1.379 46.491 45.100 0.021 0.000 0.974 85 G HN 0.632 nan 8.290 nan 0.000 0.547 86 P HA -0.058 nan 4.420 nan 0.000 0.215 86 P C -0.820 176.417 177.300 -0.105 0.000 1.163 86 P CA 3.209 66.276 63.100 -0.054 0.000 0.894 86 P CB -0.679 31.010 31.700 -0.018 0.000 0.791 87 P HA -0.157 nan 4.420 nan 0.000 0.218 87 P C 1.295 178.541 177.300 -0.090 0.000 1.149 87 P CA 1.917 64.943 63.100 -0.123 0.000 0.817 87 P CB -0.457 31.139 31.700 -0.173 0.000 0.785 88 A N -0.012 122.639 122.820 -0.283 0.000 1.873 88 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 88 A C 2.575 179.970 177.584 -0.315 0.000 1.186 88 A CA 1.801 53.553 52.037 -0.475 0.000 0.616 88 A CB -1.711 16.527 19.000 -1.269 0.000 0.823 88 A HN 0.240 nan 8.150 nan 0.000 0.442 89 C N -2.933 116.213 119.300 -0.258 0.000 2.425 89 C HA -0.137 4.322 4.460 -0.000 0.000 0.277 89 C C 2.319 177.441 174.990 0.219 0.000 1.280 89 C CA 0.564 59.599 59.018 0.029 0.000 1.744 89 C CB -1.688 26.112 27.740 0.100 0.000 1.989 89 C HN 0.837 nan 8.230 nan 0.000 0.491 90 W N 1.204 122.495 121.300 -0.015 0.000 2.335 90 W HA -0.121 4.539 4.660 -0.000 0.000 0.311 90 W C 2.182 178.807 176.519 0.178 0.000 1.213 90 W CA 1.377 58.775 57.345 0.089 0.000 1.274 90 W CB -0.327 29.060 29.460 -0.122 0.000 1.148 90 W HN 0.210 nan 8.180 nan 0.000 0.498 91 L N -0.635 120.810 121.223 0.370 0.000 2.093 91 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 91 L C 2.257 179.189 176.870 0.103 0.000 1.085 91 L CA 0.880 55.856 54.840 0.226 0.000 0.755 91 L CB -1.248 40.991 42.059 0.300 0.000 0.904 91 L HN -0.152 nan 8.230 nan 0.000 0.435 92 V N -0.366 119.636 119.914 0.146 0.000 2.282 92 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 92 V C 2.481 178.488 176.094 -0.145 0.000 1.057 92 V CA 1.917 64.262 62.300 0.075 0.000 1.032 92 V CB -0.702 31.045 31.823 -0.127 0.000 0.645 92 V HN 0.495 nan 8.190 nan 0.000 0.447 93 H N -1.169 117.887 119.070 -0.024 0.000 2.399 93 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 93 H C 2.446 177.551 175.328 -0.371 0.000 1.048 93 H CA 1.047 56.959 56.048 -0.228 0.000 1.370 93 H CB -0.065 29.438 29.762 -0.432 0.000 1.428 93 H HN 0.408 nan 8.280 nan 0.000 0.534 94 Q N 0.002 119.571 119.800 -0.387 0.000 2.119 94 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 94 Q C 1.843 177.670 176.000 -0.289 0.000 0.972 94 Q CA 1.288 56.772 55.803 -0.532 0.000 0.847 94 Q CB 0.074 28.147 28.738 -1.109 0.000 0.903 94 Q HN 0.689 nan 8.270 nan 0.000 0.433 95 H N -1.904 116.944 119.070 -0.369 0.000 2.338 95 H HA 0.054 4.610 4.556 -0.000 0.000 0.291 95 H C 1.402 176.570 175.328 -0.267 0.000 0.989 95 H CA 0.120 55.940 56.048 -0.380 0.000 1.281 95 H CB 0.462 29.862 29.762 -0.603 0.000 1.484 95 H HN 0.061 nan 8.280 nan 0.000 0.576 96 F N 1.717 121.759 119.950 0.153 0.000 2.325 96 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 96 F C 2.430 178.289 175.800 0.098 0.000 1.090 96 F CA 0.951 59.052 58.000 0.169 0.000 1.392 96 F CB -0.535 38.529 39.000 0.108 0.000 1.053 96 F HN 0.327 nan 8.300 nan 0.000 0.521 97 E N 1.390 121.664 120.200 0.124 0.000 2.130 97 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 97 E C 2.421 179.010 176.600 -0.018 0.000 0.998 97 E CA 1.598 58.029 56.400 0.051 0.000 0.806 97 E CB -0.087 29.618 29.700 0.009 0.000 0.738 97 E HN 0.499 nan 8.360 nan 0.000 0.459 98 R N -0.363 120.034 120.500 -0.171 0.000 2.127 98 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 98 R C 1.649 177.770 176.300 -0.299 0.000 1.134 98 R CA 1.761 57.675 56.100 -0.310 0.000 0.975 98 R CB -0.635 29.362 30.300 -0.506 0.000 0.865 98 R HN 0.178 nan 8.270 nan 0.000 0.447 99 F N 0.929 120.918 119.950 0.065 0.000 2.512 99 F HA 0.197 4.724 4.527 -0.000 0.000 0.296 99 F C 1.924 177.751 175.800 0.046 0.000 1.110 99 F CA 0.370 58.405 58.000 0.058 0.000 1.446 99 F CB -0.026 39.016 39.000 0.070 0.000 1.092 99 F HN -0.104 nan 8.300 nan 0.000 0.554 100 L N -0.583 120.756 121.223 0.194 0.000 2.200 100 L HA 0.069 4.409 4.340 -0.000 0.000 0.200 100 L C 0.764 177.683 176.870 0.081 0.000 1.072 100 L CA -0.022 54.896 54.840 0.130 0.000 0.787 100 L CB -0.299 41.835 42.059 0.124 0.000 0.957 100 L HN -0.149 nan 8.230 nan 0.000 0.459 101 I N 1.947 122.551 120.570 0.056 0.000 2.821 101 I HA -0.024 4.146 4.170 -0.000 0.000 0.294 101 I C 1.495 177.633 176.117 0.036 0.000 1.210 101 I CA 1.274 62.596 61.300 0.038 0.000 1.430 101 I CB -0.679 37.330 38.000 0.014 0.000 1.356 101 I HN 0.514 nan 8.210 nan 0.000 0.563 102 G N 4.571 113.394 108.800 0.038 0.000 2.179 102 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 102 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 102 G C 0.487 175.412 174.900 0.042 0.000 0.977 102 G CA 0.207 45.328 45.100 0.035 0.000 0.641 102 G HN 1.050 nan 8.290 nan 0.000 0.533 103 A N -0.088 122.762 122.820 0.050 0.000 2.286 103 A HA 0.564 4.884 4.320 -0.000 0.000 0.286 103 A C 0.228 177.837 177.584 0.042 0.000 1.097 103 A CA 0.282 52.347 52.037 0.047 0.000 0.821 103 A CB 0.544 19.579 19.000 0.058 0.000 1.076 103 A HN 0.337 nan 8.150 nan 0.000 0.490 104 D N 1.781 122.195 120.400 0.025 0.000 2.339 104 D HA 0.176 4.816 4.640 -0.000 0.000 0.256 104 D C -1.410 174.871 176.300 -0.031 0.000 1.214 104 D CA -1.600 52.409 54.000 0.015 0.000 0.877 104 D CB 1.199 41.985 40.800 -0.024 0.000 1.111 104 D HN 0.219 nan 8.370 nan 0.000 0.478 105 P HA -0.105 nan 4.420 nan 0.000 0.225 105 P C 0.901 178.062 177.300 -0.232 0.000 1.148 105 P CA 0.603 63.661 63.100 -0.070 0.000 0.779 105 P CB 0.348 32.065 31.700 0.030 0.000 0.780 106 R N -0.508 119.794 120.500 -0.330 0.000 2.276 106 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 106 R C 0.565 176.688 176.300 -0.295 0.000 1.017 106 R CA 0.283 56.120 56.100 -0.439 0.000 1.010 106 R CB -0.487 29.468 30.300 -0.575 0.000 0.900 106 R HN 0.148 nan 8.270 nan 0.000 0.469 107 N N 1.094 119.678 118.700 -0.193 0.000 3.243 107 N HA -0.029 4.711 4.740 -0.000 0.000 0.310 107 N C 0.767 176.222 175.510 -0.092 0.000 1.313 107 N CA 0.307 53.290 53.050 -0.113 0.000 1.204 107 N CB 0.596 39.048 38.487 -0.058 0.000 1.483 107 N HN 0.231 nan 8.380 nan 0.000 0.553 108 T N -2.289 112.175 114.554 -0.150 0.000 2.788 108 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 108 T C 1.587 176.314 174.700 0.046 0.000 1.044 108 T CA 0.935 62.977 62.100 -0.098 0.000 1.139 108 T CB 0.082 68.827 68.868 -0.205 0.000 0.867 108 T HN 0.097 nan 8.240 nan 0.000 0.454 109 N N 1.391 120.117 118.700 0.043 0.000 2.142 109 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 109 N C 1.762 177.339 175.510 0.110 0.000 1.023 109 N CA 0.939 54.046 53.050 0.095 0.000 0.852 109 N CB -0.663 37.860 38.487 0.060 0.000 0.998 109 N HN 0.332 nan 8.380 nan 0.000 0.424 110 L N 1.103 122.359 121.223 0.055 0.000 2.027 110 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 110 L C 1.976 178.861 176.870 0.025 0.000 1.074 110 L CA 1.327 56.191 54.840 0.040 0.000 0.745 110 L CB -0.644 41.429 42.059 0.023 0.000 0.898 110 L HN 0.095 nan 8.230 nan 0.000 0.433 111 L N -1.482 119.759 121.223 0.030 0.000 2.046 111 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 111 L C 2.509 179.366 176.870 -0.022 0.000 1.077 111 L CA 1.617 56.462 54.840 0.008 0.000 0.747 111 L CB -0.784 41.292 42.059 0.030 0.000 0.896 111 L HN 0.341 nan 8.230 nan 0.000 0.432 112 F N 1.183 121.103 119.950 -0.049 0.000 2.102 112 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 112 F C 2.589 178.373 175.800 -0.025 0.000 1.105 112 F CA 1.517 59.493 58.000 -0.040 0.000 1.239 112 F CB -0.120 38.876 39.000 -0.008 0.000 0.991 112 F HN -0.001 nan 8.300 nan 0.000 0.474 113 E N 0.760 120.937 120.200 -0.038 0.000 2.118 113 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 113 E C 1.125 177.613 176.600 -0.187 0.000 0.992 113 E CA 0.776 57.127 56.400 -0.081 0.000 0.804 113 E CB -0.576 29.161 29.700 0.061 0.000 0.741 113 E HN 0.608 nan 8.360 nan 0.000 0.458 117 R N 0.882 121.317 120.500 -0.109 0.000 2.115 117 R HA 0.078 4.418 4.340 -0.000 0.000 0.230 117 R C 2.023 178.294 176.300 -0.050 0.000 1.111 117 R CA 1.154 57.216 56.100 -0.063 0.000 0.976 117 R CB -0.205 30.113 30.300 0.030 0.000 0.870 117 R HN 0.383 nan 8.270 nan 0.000 0.445 118 A N 0.906 123.692 122.820 -0.056 0.000 2.066 118 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 118 A C 1.188 178.980 177.584 0.346 0.000 1.157 118 A CA 0.804 52.943 52.037 0.170 0.000 0.670 118 A CB -0.060 19.048 19.000 0.179 0.000 0.804 118 A HN 0.360 nan 8.150 nan 0.000 0.453 122 Y N 0.232 120.168 120.300 -0.606 0.000 2.728 122 Y HA 0.889 5.438 4.550 -0.000 0.000 0.256 122 Y C 0.826 176.543 175.900 -0.304 0.000 1.112 122 Y CA -0.493 57.343 58.100 -0.440 0.000 1.240 122 Y CB 0.121 38.218 38.460 -0.606 0.000 1.337 122 Y HN 0.150 nan 8.280 nan 0.000 0.559 123 G N 0.655 109.059 108.800 -0.659 0.000 3.069 123 G HA2 0.399 4.359 3.960 -0.000 0.000 0.205 123 G HA3 0.399 4.359 3.960 -0.000 0.000 0.205 123 G C 0.398 175.097 174.900 -0.335 0.000 1.771 123 G CA -0.094 44.693 45.100 -0.522 0.000 0.739 123 G HN 0.089 nan 8.290 nan 0.000 0.784 124 R N -1.386 118.884 120.500 -0.383 0.000 3.594 124 R HA -0.150 4.190 4.340 -0.000 0.000 0.317 124 R C 0.054 176.384 176.300 0.050 0.000 0.681 124 R CA 2.058 58.070 56.100 -0.147 0.000 1.656 124 R CB -1.228 29.030 30.300 -0.069 0.000 1.720 124 R HN 0.469 nan 8.270 nan 0.000 0.480 125 K N -0.768 119.540 120.400 -0.153 0.000 2.533 125 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 125 K C 0.108 176.306 176.600 -0.669 0.000 0.985 125 K CA -0.270 55.751 56.287 -0.444 0.000 0.876 125 K CB 2.465 34.851 32.500 -0.191 0.000 1.452 125 K HN 0.260 nan 8.250 nan 0.000 0.439 126 G N 0.698 108.669 108.800 -1.380 0.000 2.593 126 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 126 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 126 G C 0.419 175.160 174.900 -0.265 0.000 1.312 126 G CA 0.147 44.880 45.100 -0.612 0.000 0.896 126 G HN 0.553 nan 8.290 nan 0.000 0.574 127 L N 1.970 123.112 121.223 -0.136 0.000 2.010 127 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 127 L C 0.546 177.404 176.870 -0.020 0.000 1.077 127 L CA 3.896 58.670 54.840 -0.111 0.000 0.773 127 L CB -1.444 40.534 42.059 -0.135 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 1.874 179.226 177.300 0.086 0.000 1.150 128 P CA 1.352 64.518 63.100 0.110 0.000 0.837 128 P CB -0.123 31.566 31.700 -0.020 0.000 0.786 129 I N -0.816 119.777 120.570 0.038 0.000 2.439 129 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 129 I C 2.157 178.431 176.117 0.262 0.000 1.139 129 I CA 1.047 62.439 61.300 0.153 0.000 1.438 129 I CB -1.932 36.193 38.000 0.208 0.000 1.085 129 I HN -0.097 nan 8.210 nan 0.000 0.427 130 A N 0.791 123.782 122.820 0.286 0.000 1.930 130 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 130 A C 2.540 180.345 177.584 0.369 0.000 1.175 130 A CA 1.418 53.714 52.037 0.431 0.000 0.627 130 A CB -0.772 18.494 19.000 0.444 0.000 0.815 130 A HN 0.230 nan 8.150 nan 0.000 0.443 131 V N 0.316 120.379 119.914 0.249 0.000 2.261 131 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 131 V C 2.407 178.580 176.094 0.131 0.000 1.047 131 V CA 2.045 64.504 62.300 0.265 0.000 1.015 131 V CB -0.728 31.242 31.823 0.245 0.000 0.642 131 V HN 0.578 nan 8.190 nan 0.000 0.446 132 I N 0.209 120.736 120.570 -0.073 0.000 2.264 132 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 132 I C 2.573 178.725 176.117 0.058 0.000 1.111 132 I CA 1.613 62.794 61.300 -0.198 0.000 1.382 132 I CB -0.424 37.442 38.000 -0.223 0.000 1.060 132 I HN 0.282 nan 8.210 nan 0.000 0.418 133 S N 0.394 116.193 115.700 0.166 0.000 2.359 133 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 133 S C 2.087 176.731 174.600 0.074 0.000 1.035 133 S CA 1.355 59.651 58.200 0.160 0.000 1.018 133 S CB -0.373 62.963 63.200 0.226 0.000 0.876 133 S HN 0.242 nan 8.310 nan 0.000 0.448 134 V N 1.941 121.915 119.914 0.101 0.000 2.427 134 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 134 V C 2.041 178.142 176.094 0.012 0.000 1.051 134 V CA 1.367 63.651 62.300 -0.026 0.000 1.048 134 V CB -0.673 31.102 31.823 -0.080 0.000 0.666 134 V HN 0.435 nan 8.190 nan 0.000 0.456 135 I N 0.428 121.046 120.570 0.081 0.000 2.252 135 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 135 I C 2.337 178.505 176.117 0.085 0.000 1.102 135 I CA 2.093 63.441 61.300 0.079 0.000 1.385 135 I CB -0.365 37.661 38.000 0.043 0.000 1.064 135 I HN 0.383 nan 8.210 nan 0.000 0.414 136 D N 0.974 121.437 120.400 0.104 0.000 2.144 136 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 136 D C 2.241 178.703 176.300 0.270 0.000 0.984 136 D CA 1.223 55.331 54.000 0.179 0.000 0.834 136 D CB 0.005 40.938 40.800 0.222 0.000 0.955 136 D HN 0.219 nan 8.370 nan 0.000 0.465 137 L N -0.050 121.264 121.223 0.152 0.000 2.093 137 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 137 L C 2.560 179.591 176.870 0.268 0.000 1.085 137 L CA 1.014 55.950 54.840 0.160 0.000 0.755 137 L CB -0.460 41.374 42.059 -0.374 0.000 0.904 137 L HN 0.091 nan 8.230 nan 0.000 0.435 138 A N 0.057 122.959 122.820 0.137 0.000 1.933 138 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 138 A C 2.252 179.914 177.584 0.129 0.000 1.175 138 A CA 1.284 53.407 52.037 0.143 0.000 0.628 138 A CB -0.590 18.490 19.000 0.133 0.000 0.814 138 A HN 0.341 nan 8.150 nan 0.000 0.444 139 L N -2.628 118.657 121.223 0.103 0.000 2.017 139 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 139 L C 2.603 179.438 176.870 -0.059 0.000 1.073 139 L CA 1.440 56.275 54.840 -0.008 0.000 0.745 139 L CB -0.506 41.498 42.059 -0.092 0.000 0.894 139 L HN 0.608 nan 8.230 nan 0.000 0.432 140 W N 0.466 121.799 121.300 0.055 0.000 2.363 140 W HA -0.223 4.436 4.660 -0.000 0.000 0.296 140 W C 2.375 178.804 176.519 -0.150 0.000 1.212 140 W CA 1.401 58.731 57.345 -0.025 0.000 1.260 140 W CB -0.306 29.173 29.460 0.032 0.000 1.131 140 W HN 0.234 nan 8.180 nan 0.000 0.530 141 D N 0.026 120.520 120.400 0.156 0.000 2.117 141 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 141 D C 2.041 178.295 176.300 -0.076 0.000 0.987 141 D CA 1.339 55.321 54.000 -0.030 0.000 0.829 141 D CB -0.294 40.530 40.800 0.039 0.000 0.961 141 D HN -0.005 nan 8.370 nan 0.000 0.460 142 L N 0.238 121.448 121.223 -0.023 0.000 2.017 142 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 142 L C 2.119 178.998 176.870 0.015 0.000 1.073 142 L CA 1.541 56.375 54.840 -0.010 0.000 0.745 142 L CB -0.680 41.393 42.059 0.025 0.000 0.894 142 L HN 0.181 nan 8.230 nan 0.000 0.432 143 L N -0.641 120.588 121.223 0.009 0.000 2.042 143 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 143 L C 2.532 179.442 176.870 0.067 0.000 1.076 143 L CA 1.363 56.240 54.840 0.062 0.000 0.749 143 L CB -1.475 40.504 42.059 -0.134 0.000 0.893 143 L HN 0.483 nan 8.230 nan 0.000 0.432 144 G N -0.142 108.655 108.800 -0.004 0.000 2.408 144 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 144 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 144 G C 1.707 176.586 174.900 -0.034 0.000 1.150 144 G CA 0.466 45.544 45.100 -0.036 0.000 0.776 144 G HN 0.306 nan 8.290 nan 0.000 0.542 145 K N -0.116 120.256 120.400 -0.047 0.000 2.097 145 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 145 K C 2.534 179.107 176.600 -0.045 0.000 1.050 145 K CA 0.771 57.030 56.287 -0.046 0.000 0.938 145 K CB -0.142 32.324 32.500 -0.057 0.000 0.718 145 K HN 0.198 nan 8.250 nan 0.000 0.442 146 V N 1.294 121.179 119.914 -0.050 0.000 2.427 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 146 V C 1.915 177.953 176.094 -0.092 0.000 1.051 146 V CA 1.619 63.835 62.300 -0.140 0.000 1.048 146 V CB -0.372 31.252 31.823 -0.331 0.000 0.666 146 V HN 0.246 nan 8.190 nan 0.000 0.456 147 R N -0.153 120.354 120.500 0.013 0.000 2.297 147 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 147 R C 0.933 177.234 176.300 0.002 0.000 0.943 147 R CA 0.366 56.489 56.100 0.038 0.000 1.038 147 R CB -0.300 30.056 30.300 0.094 0.000 0.957 147 R HN 0.623 nan 8.270 nan 0.000 0.484 148 N N 1.300 119.992 118.700 -0.014 0.000 2.758 148 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 148 N C -1.383 174.117 175.510 -0.018 0.000 1.076 148 N CA 0.425 53.466 53.050 -0.016 0.000 0.696 148 N CB -0.345 38.134 38.487 -0.014 0.000 0.979 148 N HN 0.386 nan 8.380 nan 0.000 0.550 149 E N -0.449 119.735 120.200 -0.027 0.000 2.367 149 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 149 E C -2.752 173.807 176.600 -0.068 0.000 0.903 149 E CA -1.908 54.461 56.400 -0.053 0.000 0.764 149 E CB 2.024 31.688 29.700 -0.060 0.000 1.252 149 E HN 0.088 nan 8.360 nan 0.000 0.446 150 P HA -0.001 nan 4.420 nan 0.000 0.274 150 P C 0.730 177.984 177.300 -0.076 0.000 1.231 150 P CA -0.185 62.910 63.100 -0.009 0.000 0.790 150 P CB 0.783 32.501 31.700 0.031 0.000 0.951 151 V N 2.312 122.158 119.914 -0.113 0.000 2.332 151 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 151 V C 2.086 178.216 176.094 0.060 0.000 1.055 151 V CA 2.242 64.432 62.300 -0.184 0.000 1.038 151 V CB -1.716 29.643 31.823 -0.772 0.000 0.651 151 V HN 0.665 nan 8.190 nan 0.000 0.450 152 Y N 0.855 121.345 120.300 0.318 0.000 2.315 152 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 152 Y C 2.288 178.218 175.900 0.050 0.000 1.154 152 Y CA 1.187 59.371 58.100 0.140 0.000 1.229 152 Y CB -0.556 37.943 38.460 0.065 0.000 0.980 152 Y HN 0.021 nan 8.280 nan 0.000 0.540 153 R N 0.873 121.064 120.500 -0.515 0.000 2.307 153 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 153 R C 1.510 177.737 176.300 -0.121 0.000 1.000 153 R CA 0.602 56.472 56.100 -0.382 0.000 1.023 153 R CB -0.302 29.718 30.300 -0.467 0.000 0.908 153 R HN 0.520 nan 8.270 nan 0.000 0.473 154 L N 0.428 121.625 121.223 -0.042 0.000 2.590 154 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 154 L C 1.475 178.401 176.870 0.094 0.000 1.099 154 L CA 0.301 55.183 54.840 0.070 0.000 0.872 154 L CB 0.139 42.319 42.059 0.202 0.000 1.088 154 L HN 0.021 nan 8.230 nan 0.000 0.479 155 I N -3.693 116.885 120.570 0.013 0.000 3.654 155 I HA 0.578 4.748 4.170 -0.000 0.000 0.337 155 I C 0.808 176.915 176.117 -0.017 0.000 1.568 155 I CA 0.118 61.402 61.300 -0.027 0.000 1.115 155 I CB 0.386 38.293 38.000 -0.156 0.000 1.300 155 I HN 0.094 nan 8.210 nan 0.000 0.471 156 G N 0.271 109.072 108.800 0.001 0.000 2.260 156 G HA2 0.130 4.090 3.960 -0.000 0.000 0.179 156 G HA3 0.130 4.090 3.960 -0.000 0.000 0.179 156 G C 0.702 175.609 174.900 0.012 0.000 1.002 156 G CA -0.263 44.832 45.100 -0.009 0.000 0.677 156 G HN 1.390 nan 8.290 nan 0.000 0.486 157 G N -0.122 108.707 108.800 0.049 0.000 2.593 157 G HA2 0.348 4.308 3.960 -0.000 0.000 0.237 157 G HA3 0.348 4.308 3.960 -0.000 0.000 0.237 157 G C 0.341 175.362 174.900 0.202 0.000 1.312 157 G CA 1.102 46.267 45.100 0.108 0.000 0.896 157 G HN 2.126 nan 8.290 nan 0.000 0.574 158 A N -0.506 122.422 122.820 0.179 0.000 2.260 158 A HA 0.768 5.088 4.320 -0.000 0.000 0.314 158 A C 1.177 178.759 177.584 -0.003 0.000 1.257 158 A CA 0.993 53.076 52.037 0.075 0.000 0.871 158 A CB 0.892 19.933 19.000 0.068 0.000 1.166 158 A HN 2.174 nan 8.150 nan 0.000 0.522 159 T N -0.874 113.648 114.554 -0.052 0.000 3.060 159 T HA 0.244 4.594 4.350 -0.000 0.000 0.249 159 T C 0.377 175.035 174.700 -0.071 0.000 1.079 159 T CA 0.429 62.490 62.100 -0.066 0.000 1.013 159 T CB -0.546 68.265 68.868 -0.095 0.000 0.975 159 T HN 0.795 nan 8.240 nan 0.000 0.518 160 K N -0.420 119.933 120.400 -0.079 0.000 2.546 160 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 160 K C -0.615 175.935 176.600 -0.085 0.000 0.937 160 K CA -0.859 55.381 56.287 -0.077 0.000 0.833 160 K CB 1.666 34.117 32.500 -0.083 0.000 1.378 160 K HN -0.326 nan 8.250 nan 0.000 0.432 161 E N 1.035 121.194 120.200 -0.068 0.000 2.474 161 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 161 E C -0.249 176.315 176.600 -0.060 0.000 1.041 161 E CA 0.353 56.714 56.400 -0.066 0.000 0.874 161 E CB 0.499 30.174 29.700 -0.043 0.000 0.914 161 E HN 0.514 nan 8.360 nan 0.000 0.498 162 R N 0.449 120.917 120.500 -0.053 0.000 2.621 162 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 162 R C -1.434 174.875 176.300 0.014 0.000 0.998 162 R CA -0.469 55.625 56.100 -0.010 0.000 0.895 162 R CB 1.147 31.408 30.300 -0.066 0.000 1.195 162 R HN -0.040 nan 8.270 nan 0.000 0.450 163 L N 4.336 125.615 121.223 0.094 0.000 2.280 163 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 163 L C -0.890 176.150 176.870 0.284 0.000 1.023 163 L CA -0.685 54.211 54.840 0.093 0.000 0.819 163 L CB 1.593 43.659 42.059 0.012 0.000 1.212 163 L HN 0.707 nan 8.230 nan 0.000 0.420 164 D N 4.500 125.051 120.400 0.252 0.000 2.210 164 D HA 0.369 5.009 4.640 -0.000 0.000 0.249 164 D C -0.711 175.943 176.300 0.590 0.000 1.078 164 D CA 0.165 54.438 54.000 0.455 0.000 0.875 164 D CB 1.714 42.696 40.800 0.303 0.000 1.175 164 D HN 0.158 nan 8.370 nan 0.000 0.440 165 F N 1.019 121.244 119.950 0.460 0.000 2.538 165 F HA 0.361 4.888 4.527 -0.000 0.000 0.325 165 F C 0.111 176.129 175.800 0.363 0.000 1.066 165 F CA -1.342 56.931 58.000 0.454 0.000 0.946 165 F CB 1.303 40.562 39.000 0.431 0.000 1.199 165 F HN 0.256 nan 8.300 nan 0.000 0.473 166 Y N -0.057 120.334 120.300 0.151 0.000 2.509 166 Y HA 0.678 5.228 4.550 -0.000 0.000 0.341 166 Y C -0.884 174.855 175.900 -0.269 0.000 1.038 166 Y CA -2.258 55.536 58.100 -0.509 0.000 1.089 166 Y CB 0.904 38.644 38.460 -1.200 0.000 1.241 166 Y HN 0.666 nan 8.280 nan 0.000 0.468 167 C N 2.790 121.869 119.300 -0.368 0.000 2.322 167 C HA 0.699 5.159 4.460 -0.000 0.000 0.324 167 C C -0.310 174.517 174.990 -0.271 0.000 1.284 167 C CA -0.042 58.610 59.018 -0.609 0.000 1.606 167 C CB -0.069 26.988 27.740 -1.137 0.000 2.251 167 C HN 0.961 nan 8.230 nan 0.000 0.502 168 T N 4.736 119.175 114.554 -0.192 0.000 2.744 168 T HA 0.747 5.096 4.350 -0.000 0.000 0.291 168 T C 0.287 174.894 174.700 -0.155 0.000 0.957 168 T CA 0.159 62.218 62.100 -0.069 0.000 1.002 168 T CB 1.053 69.965 68.868 0.073 0.000 0.919 168 T HN 1.310 nan 8.240 nan 0.000 0.468 169 G N 3.633 112.201 108.800 -0.387 0.000 2.328 169 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 169 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 169 G C -2.678 171.741 174.900 -0.801 0.000 1.413 169 G CA -0.918 43.620 45.100 -0.936 0.000 0.817 169 G HN 0.271 nan 8.290 nan 0.000 0.546 170 P HA 0.142 nan 4.420 nan 0.000 0.245 170 P C -0.191 176.956 177.300 -0.255 0.000 1.212 170 P CA 0.820 63.669 63.100 -0.420 0.000 0.774 170 P CB 0.544 32.052 31.700 -0.320 0.000 0.999 171 E N 0.915 120.923 120.200 -0.321 0.000 3.037 171 E HA 0.187 4.537 4.350 -0.000 0.000 0.220 171 E C -1.888 174.582 176.600 -0.216 0.000 1.142 171 E CA -1.820 54.460 56.400 -0.201 0.000 0.888 171 E CB 1.365 30.968 29.700 -0.162 0.000 1.329 171 E HN 0.276 nan 8.360 nan 0.000 0.409 172 P HA -0.157 nan 4.420 nan 0.000 0.222 172 P C 1.268 178.448 177.300 -0.200 0.000 1.147 172 P CA 1.154 64.151 63.100 -0.172 0.000 0.790 172 P CB 0.057 31.651 31.700 -0.176 0.000 0.780 173 T N -2.435 112.006 114.554 -0.188 0.000 2.867 173 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 173 T C 2.081 176.659 174.700 -0.204 0.000 1.057 173 T CA 1.076 63.039 62.100 -0.228 0.000 1.136 173 T CB -0.912 67.868 68.868 -0.148 0.000 0.874 173 T HN 0.022 nan 8.240 nan 0.000 0.466 174 A N 1.789 124.521 122.820 -0.147 0.000 1.897 174 A HA 0.459 4.778 4.320 -0.000 0.000 0.215 174 A C 2.812 180.364 177.584 -0.053 0.000 1.181 174 A CA 1.514 53.492 52.037 -0.098 0.000 0.620 174 A CB -1.333 17.613 19.000 -0.091 0.000 0.821 174 A HN 0.695 nan 8.150 nan 0.000 0.443 175 A N 0.027 122.807 122.820 -0.066 0.000 1.902 175 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 175 A C 2.143 179.811 177.584 0.139 0.000 1.181 175 A CA 2.054 54.140 52.037 0.082 0.000 0.623 175 A CB -0.468 18.531 19.000 -0.003 0.000 0.818 175 A HN 0.551 nan 8.150 nan 0.000 0.443 176 K N -0.230 120.018 120.400 -0.252 0.000 2.057 176 K HA 0.040 4.360 4.320 -0.000 0.000 0.207 176 K C 1.235 177.713 176.600 -0.203 0.000 1.049 176 K CA 0.811 56.787 56.287 -0.519 0.000 0.931 176 K CB -0.383 31.400 32.500 -1.195 0.000 0.714 176 K HN 0.477 nan 8.250 nan 0.000 0.440 180 F N 2.146 122.157 119.950 0.102 0.000 2.518 180 F HA 0.255 4.782 4.527 -0.000 0.000 0.359 180 F C 1.987 177.925 175.800 0.230 0.000 1.118 180 F CA -0.360 57.718 58.000 0.130 0.000 1.287 180 F CB 0.550 39.573 39.000 0.038 0.000 1.132 180 F HN 0.362 nan 8.300 nan 0.000 0.587 181 W N 1.658 123.132 121.300 0.290 0.000 2.595 181 W HA 0.357 5.017 4.660 -0.000 0.000 0.257 181 W C -0.005 176.393 176.519 -0.202 0.000 1.267 181 W CA 0.685 58.091 57.345 0.102 0.000 1.300 181 W CB -0.637 28.816 29.460 -0.012 0.000 1.120 181 W HN 0.493 nan 8.180 nan 0.000 0.618 182 G N -0.129 108.189 108.800 -0.802 0.000 2.649 182 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 182 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 182 G C -1.504 172.963 174.900 -0.721 0.000 1.426 182 G CA -0.302 44.007 45.100 -1.319 0.000 0.794 182 G HN 0.218 nan 8.290 nan 0.000 0.483 183 G N -0.294 108.113 108.800 -0.655 0.000 2.666 183 G HA2 0.567 4.527 3.960 -0.000 0.000 0.303 183 G HA3 0.567 4.527 3.960 -0.000 0.000 0.303 183 G C -1.117 173.512 174.900 -0.452 0.000 1.412 183 G CA -0.581 44.331 45.100 -0.313 0.000 0.979 183 G HN 0.540 nan 8.290 nan 0.000 0.507 184 K N 1.766 121.958 120.400 -0.346 0.000 2.265 184 K HA 0.589 4.909 4.320 -0.000 0.000 0.267 184 K C 0.019 176.479 176.600 -0.232 0.000 0.994 184 K CA -0.640 55.444 56.287 -0.338 0.000 0.860 184 K CB 1.561 33.949 32.500 -0.187 0.000 1.099 184 K HN 0.471 nan 8.250 nan 0.000 0.448 185 V N 1.683 121.451 119.914 -0.243 0.000 2.732 185 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 185 V C -2.548 173.582 176.094 0.061 0.000 1.053 185 V CA -2.426 59.787 62.300 -0.146 0.000 0.957 185 V CB 1.281 32.942 31.823 -0.270 0.000 1.018 185 V HN 0.714 nan 8.190 nan 0.000 0.452 186 P HA 0.319 nan 4.420 nan 0.000 0.292 186 P C -0.649 176.722 177.300 0.118 0.000 1.287 186 P CA -0.479 62.735 63.100 0.190 0.000 0.800 186 P CB 1.742 33.593 31.700 0.253 0.000 0.945 187 L N 7.383 128.678 121.223 0.119 0.000 2.455 187 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 187 L C -1.310 175.431 176.870 -0.215 0.000 1.174 187 L CA -1.227 53.631 54.840 0.031 0.000 0.869 187 L CB 0.063 42.241 42.059 0.199 0.000 1.130 187 L HN 0.300 nan 8.230 nan 0.000 0.474 188 P HA -0.038 nan 4.420 nan 0.000 0.221 188 P C -0.362 176.363 177.300 -0.959 0.000 1.155 188 P CA 0.961 63.499 63.100 -0.937 0.000 0.812 188 P CB 0.228 31.014 31.700 -1.524 0.000 0.801 189 F N 0.629 120.561 119.950 -0.031 0.000 2.508 189 F HA 0.333 4.860 4.527 -0.000 0.000 0.325 189 F C 1.186 176.968 175.800 -0.030 0.000 1.090 189 F CA -1.316 56.678 58.000 -0.009 0.000 0.945 189 F CB 0.530 39.539 39.000 0.014 0.000 1.156 189 F HN 0.036 nan 8.300 nan 0.000 0.463 190 C N 1.309 120.650 119.300 0.068 0.000 2.347 190 C HA 0.513 4.973 4.460 -0.000 0.000 0.366 190 C C -1.450 173.305 174.990 -0.393 0.000 1.241 190 C CA -1.685 57.236 59.018 -0.162 0.000 2.360 190 C CB 1.524 29.168 27.740 -0.160 0.000 2.290 190 C HN 0.689 nan 8.230 nan 0.000 0.587 191 P HA -0.113 nan 4.420 nan 0.000 0.216 191 P C 0.969 178.036 177.300 -0.389 0.000 1.150 191 P CA 1.723 64.268 63.100 -0.926 0.000 0.843 191 P CB -0.069 31.198 31.700 -0.721 0.000 0.787 192 D N -0.929 119.298 120.400 -0.288 0.000 2.378 192 D HA -0.105 4.534 4.640 -0.000 0.000 0.222 192 D C 0.704 176.926 176.300 -0.130 0.000 0.980 192 D CA 0.935 54.819 54.000 -0.194 0.000 0.907 192 D CB -0.397 40.273 40.800 -0.216 0.000 0.899 192 D HN 0.217 nan 8.370 nan 0.000 0.527 193 D N -0.078 120.255 120.400 -0.112 0.000 2.349 193 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 193 D C 1.382 177.649 176.300 -0.055 0.000 1.029 193 D CA 0.444 54.402 54.000 -0.069 0.000 0.879 193 D CB 0.303 41.077 40.800 -0.044 0.000 0.906 193 D HN 0.195 nan 8.370 nan 0.000 0.528 194 G N 0.469 109.230 108.800 -0.066 0.000 2.601 194 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 194 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 194 G C 0.748 175.624 174.900 -0.040 0.000 1.294 194 G CA 0.041 45.093 45.100 -0.079 0.000 0.912 194 G HN 0.303 nan 8.290 nan 0.000 0.574 195 H N 0.639 119.757 119.070 0.079 0.000 2.457 195 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 195 H C 2.436 177.790 175.328 0.044 0.000 1.064 195 H CA 1.720 57.808 56.048 0.068 0.000 1.330 195 H CB 0.019 29.803 29.762 0.036 0.000 1.395 195 H HN 0.703 nan 8.280 nan 0.000 0.541 196 E N 0.630 120.896 120.200 0.109 0.000 2.072 196 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 196 E C 2.485 179.071 176.600 -0.024 0.000 0.985 196 E CA 0.901 57.316 56.400 0.026 0.000 0.801 196 E CB -0.152 29.532 29.700 -0.027 0.000 0.750 196 E HN 0.425 nan 8.360 nan 0.000 0.452 197 G N 1.542 110.321 108.800 -0.036 0.000 2.422 197 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 197 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 197 G C 1.563 176.569 174.900 0.176 0.000 1.146 197 G CA 0.694 45.762 45.100 -0.053 0.000 0.769 197 G HN 0.329 nan 8.290 nan 0.000 0.547 198 L N -0.147 121.212 121.223 0.226 0.000 2.056 198 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 198 L C 3.101 180.079 176.870 0.180 0.000 1.078 198 L CA 1.083 56.062 54.840 0.232 0.000 0.749 198 L CB -0.153 41.974 42.059 0.114 0.000 0.901 198 L HN 0.120 nan 8.230 nan 0.000 0.433 199 R N -0.221 120.362 120.500 0.139 0.000 2.096 199 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 199 R C 2.260 178.645 176.300 0.142 0.000 1.127 199 R CA 1.568 57.738 56.100 0.117 0.000 0.968 199 R CB -0.186 30.162 30.300 0.079 0.000 0.861 199 R HN 0.387 nan 8.270 nan 0.000 0.440 200 K N 0.116 120.594 120.400 0.130 0.000 2.097 200 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 200 K C 1.810 178.643 176.600 0.389 0.000 1.050 200 K CA 1.005 57.406 56.287 0.190 0.000 0.938 200 K CB -0.042 32.430 32.500 -0.047 0.000 0.718 200 K HN 0.117 nan 8.250 nan 0.000 0.442 201 N N 0.617 119.570 118.700 0.423 0.000 2.142 201 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 201 N C 1.859 177.606 175.510 0.395 0.000 1.023 201 N CA 1.016 54.328 53.050 0.438 0.000 0.852 201 N CB -0.289 38.448 38.487 0.417 0.000 0.998 201 N HN -0.063 nan 8.380 nan 0.000 0.424 202 V N 1.479 121.568 119.914 0.291 0.000 2.343 202 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 202 V C 2.401 178.616 176.094 0.201 0.000 1.051 202 V CA 1.698 64.137 62.300 0.231 0.000 1.036 202 V CB -0.493 31.427 31.823 0.162 0.000 0.654 202 V HN 0.269 nan 8.190 nan 0.000 0.451 203 E N 0.178 120.497 120.200 0.199 0.000 2.106 203 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 203 E C 1.885 178.581 176.600 0.161 0.000 0.984 203 E CA 1.435 57.926 56.400 0.151 0.000 0.806 203 E CB -0.491 29.293 29.700 0.141 0.000 0.750 203 E HN 0.537 nan 8.360 nan 0.000 0.458 204 F N 0.628 120.635 119.950 0.095 0.000 2.095 204 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 204 F C 1.793 177.613 175.800 0.034 0.000 1.104 204 F CA 1.592 59.623 58.000 0.052 0.000 1.232 204 F CB -0.262 38.813 39.000 0.125 0.000 0.987 204 F HN 0.055 nan 8.300 nan 0.000 0.475 205 L N -0.096 121.197 121.223 0.117 0.000 2.109 205 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 205 L C 2.728 179.575 176.870 -0.038 0.000 1.086 205 L CA 1.246 56.091 54.840 0.008 0.000 0.760 205 L CB -0.736 41.401 42.059 0.131 0.000 0.910 205 L HN 0.120 nan 8.230 nan 0.000 0.437 206 R N 0.983 121.485 120.500 0.003 0.000 2.091 206 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 206 R C 2.239 178.502 176.300 -0.063 0.000 1.136 206 R CA 1.547 57.642 56.100 -0.009 0.000 0.959 206 R CB -0.015 30.297 30.300 0.020 0.000 0.856 206 R HN 0.303 nan 8.270 nan 0.000 0.437 207 K N -1.039 119.284 120.400 -0.128 0.000 2.097 207 K HA -0.168 4.151 4.320 -0.000 0.000 0.206 207 K C 2.008 178.475 176.600 -0.221 0.000 1.049 207 K CA 1.724 57.900 56.287 -0.185 0.000 0.933 207 K CB -0.219 32.135 32.500 -0.244 0.000 0.717 207 K HN 0.468 nan 8.250 nan 0.000 0.442 208 H N -0.264 118.660 119.070 -0.244 0.000 2.357 208 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 208 H C 2.260 177.495 175.328 -0.155 0.000 1.082 208 H CA 1.219 57.117 56.048 -0.251 0.000 1.342 208 H CB 0.183 29.721 29.762 -0.373 0.000 1.389 208 H HN -0.033 nan 8.280 nan 0.000 0.511 209 R N 1.534 122.031 120.500 -0.005 0.000 2.081 209 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 209 R C 2.051 178.343 176.300 -0.014 0.000 1.131 209 R CA 1.982 58.074 56.100 -0.013 0.000 0.960 209 R CB -0.380 29.907 30.300 -0.021 0.000 0.856 209 R HN 0.440 nan 8.270 nan 0.000 0.436 210 E N -0.735 119.448 120.200 -0.029 0.000 2.110 210 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 210 E C 1.665 178.244 176.600 -0.035 0.000 0.988 210 E CA 1.160 57.542 56.400 -0.030 0.000 0.804 210 E CB -0.166 29.512 29.700 -0.037 0.000 0.745 210 E HN 0.471 nan 8.360 nan 0.000 0.458 211 A N 0.559 123.352 122.820 -0.044 0.000 1.898 211 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 211 A C 2.275 179.824 177.584 -0.060 0.000 1.181 211 A CA 1.528 53.534 52.037 -0.052 0.000 0.620 211 A CB -0.481 18.487 19.000 -0.054 0.000 0.819 211 A HN 0.311 nan 8.150 nan 0.000 0.442 212 V N -3.709 116.178 119.914 -0.044 0.000 3.608 212 V HA 0.527 4.647 4.120 -0.000 0.000 0.269 212 V C 1.050 177.133 176.094 -0.019 0.000 1.245 212 V CA 0.323 62.580 62.300 -0.071 0.000 1.138 212 V CB -1.338 30.478 31.823 -0.011 0.000 0.841 212 V HN 1.711 nan 8.190 nan 0.000 0.451 213 G N 1.176 109.974 108.800 -0.004 0.000 2.712 213 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.683 213 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.683 213 G C -1.466 173.451 174.900 0.030 0.000 1.320 213 G CA -0.140 44.965 45.100 0.009 0.000 0.847 213 G HN 0.298 nan 8.290 nan 0.000 0.553 214 P HA 0.090 nan 4.420 nan 0.000 0.233 214 P C 0.481 177.797 177.300 0.027 0.000 1.167 214 P CA 1.475 64.587 63.100 0.019 0.000 0.770 214 P CB 0.255 31.962 31.700 0.012 0.000 0.837 215 D N -1.108 119.323 120.400 0.052 0.000 2.380 215 D HA 0.026 4.666 4.640 -0.000 0.000 0.212 215 D C 0.491 176.842 176.300 0.086 0.000 1.021 215 D CA -0.092 53.942 54.000 0.056 0.000 0.884 215 D CB -0.426 40.410 40.800 0.059 0.000 1.001 215 D HN 0.104 nan 8.370 nan 0.000 0.506 216 F N 3.063 122.990 119.950 -0.039 0.000 2.571 216 F HA 0.177 4.704 4.527 -0.000 0.000 0.384 216 F C -2.072 173.675 175.800 -0.089 0.000 1.058 216 F CA -2.136 55.834 58.000 -0.050 0.000 1.200 216 F CB 0.522 39.480 39.000 -0.069 0.000 1.077 216 F HN -0.272 nan 8.300 nan 0.000 0.558 217 P HA 0.102 nan 4.420 nan 0.000 0.267 217 P C -0.495 176.368 177.300 -0.729 0.000 1.205 217 P CA 0.270 63.029 63.100 -0.569 0.000 0.765 217 P CB 0.521 31.971 31.700 -0.417 0.000 0.828 221 D N 2.820 123.302 120.400 0.138 0.000 2.249 221 D HA 0.344 4.983 4.640 -0.000 0.000 0.246 221 D C 0.295 176.789 176.300 0.323 0.000 1.114 221 D CA -0.164 54.008 54.000 0.286 0.000 0.854 221 D CB 1.982 42.962 40.800 0.300 0.000 1.132 221 D HN 0.696 nan 8.370 nan 0.000 0.461 222 C N 3.976 123.504 119.300 0.381 0.000 3.104 222 C HA 0.145 4.605 4.460 -0.000 0.000 0.284 222 C C 0.415 175.620 174.990 0.357 0.000 1.326 222 C CA -0.654 58.578 59.018 0.358 0.000 1.725 222 C CB -2.095 25.877 27.740 0.385 0.000 2.156 222 C HN 0.785 nan 8.230 nan 0.000 0.638 226 L N 1.929 123.144 121.223 -0.014 0.000 2.805 226 L HA 0.732 5.072 4.340 -0.000 0.000 0.242 226 L C 0.130 176.967 176.870 -0.056 0.000 1.180 226 L CA -1.015 53.807 54.840 -0.029 0.000 1.001 226 L CB 0.278 42.413 42.059 0.127 0.000 1.864 226 L HN 0.509 nan 8.230 nan 0.000 0.551 227 N N -3.057 115.630 118.700 -0.022 0.000 2.853 227 N HA 0.303 5.043 4.740 -0.000 0.000 0.258 227 N C -0.039 175.438 175.510 -0.054 0.000 1.444 227 N CA -0.891 52.123 53.050 -0.060 0.000 0.837 227 N CB 1.172 39.623 38.487 -0.060 0.000 1.489 227 N HN 0.113 nan 8.380 nan 0.000 0.529 228 V N 0.162 120.011 119.914 -0.107 0.000 2.255 228 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 228 V C 2.412 178.463 176.094 -0.072 0.000 1.051 228 V CA 2.732 64.952 62.300 -0.133 0.000 1.018 228 V CB -1.224 30.510 31.823 -0.148 0.000 0.641 228 V HN 0.894 nan 8.190 nan 0.000 0.445 229 S N -0.753 114.927 115.700 -0.033 0.000 2.368 229 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 229 S C 2.017 176.627 174.600 0.016 0.000 1.030 229 S CA 1.879 60.072 58.200 -0.012 0.000 0.999 229 S CB -0.870 62.330 63.200 0.000 0.000 0.844 229 S HN 0.616 nan 8.310 nan 0.000 0.459 230 Y N 2.785 123.046 120.300 -0.065 0.000 2.181 230 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 230 Y C 2.667 178.535 175.900 -0.053 0.000 1.146 230 Y CA 1.952 60.020 58.100 -0.054 0.000 1.164 230 Y CB -0.911 37.514 38.460 -0.057 0.000 0.982 230 Y HN 0.282 nan 8.280 nan 0.000 0.515 231 T N 1.073 115.663 114.554 0.059 0.000 2.684 231 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 231 T C 1.967 176.586 174.700 -0.136 0.000 1.036 231 T CA 2.045 64.117 62.100 -0.047 0.000 1.148 231 T CB -0.468 68.374 68.868 -0.043 0.000 0.863 231 T HN 0.335 nan 8.240 nan 0.000 0.436 232 I N 0.784 121.320 120.570 -0.057 0.000 2.163 232 I HA -0.190 3.979 4.170 -0.000 0.000 0.243 232 I C 2.743 178.898 176.117 0.065 0.000 1.085 232 I CA 1.526 62.866 61.300 0.067 0.000 1.347 232 I CB -0.332 37.662 38.000 -0.010 0.000 1.044 232 I HN 0.355 nan 8.210 nan 0.000 0.408 233 E N 0.943 121.096 120.200 -0.079 0.000 2.106 233 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 233 E C 2.211 178.699 176.600 -0.185 0.000 0.984 233 E CA 0.917 57.254 56.400 -0.105 0.000 0.806 233 E CB 0.037 29.659 29.700 -0.129 0.000 0.750 233 E HN 0.302 nan 8.360 nan 0.000 0.458 234 L N 0.446 121.458 121.223 -0.353 0.000 2.027 234 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 234 L C 2.267 178.944 176.870 -0.322 0.000 1.074 234 L CA 1.400 56.035 54.840 -0.342 0.000 0.745 234 L CB -0.573 41.248 42.059 -0.397 0.000 0.898 234 L HN 0.051 nan 8.230 nan 0.000 0.433 235 V N 0.100 119.683 119.914 -0.552 0.000 2.332 235 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 235 V C 2.686 178.573 176.094 -0.345 0.000 1.055 235 V CA 2.208 64.076 62.300 -0.720 0.000 1.038 235 V CB -0.776 30.453 31.823 -0.991 0.000 0.651 235 V HN 0.542 nan 8.190 nan 0.000 0.450 236 K N 0.249 120.546 120.400 -0.171 0.000 2.057 236 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 236 K C 2.108 178.725 176.600 0.028 0.000 1.049 236 K CA 1.549 57.863 56.287 0.045 0.000 0.931 236 K CB -0.315 32.277 32.500 0.153 0.000 0.714 236 K HN 0.443 nan 8.250 nan 0.000 0.440 237 A N 0.031 122.854 122.820 0.004 0.000 2.121 237 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 237 A C 1.785 179.415 177.584 0.077 0.000 1.154 237 A CA 1.247 53.306 52.037 0.037 0.000 0.679 237 A CB -0.349 18.667 19.000 0.026 0.000 0.795 237 A HN 0.515 nan 8.150 nan 0.000 0.458 238 C N -0.758 118.605 119.300 0.106 0.000 2.974 238 C HA 0.362 4.822 4.460 -0.000 0.000 0.282 238 C C 2.099 177.187 174.990 0.162 0.000 1.292 238 C CA -0.493 58.637 59.018 0.186 0.000 1.710 238 C CB -1.471 26.504 27.740 0.392 0.000 2.036 238 C HN 0.618 nan 8.230 nan 0.000 0.629 239 L N 2.102 123.389 121.223 0.106 0.000 2.081 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 239 L C 2.527 179.445 176.870 0.080 0.000 1.080 239 L CA 2.031 56.927 54.840 0.093 0.000 0.754 239 L CB -0.505 41.601 42.059 0.078 0.000 0.893 239 L HN 0.536 nan 8.230 nan 0.000 0.433 240 D N 0.078 120.519 120.400 0.069 0.000 2.348 240 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 240 D C 1.914 178.239 176.300 0.043 0.000 0.970 240 D CA 0.830 54.861 54.000 0.051 0.000 0.889 240 D CB -0.184 40.642 40.800 0.044 0.000 0.912 240 D HN 0.408 nan 8.370 nan 0.000 0.524 241 L N -0.137 121.118 121.223 0.053 0.000 2.554 241 L HA 0.080 4.419 4.340 -0.000 0.000 0.226 241 L C -0.035 176.835 176.870 -0.000 0.000 1.137 241 L CA -0.004 54.852 54.840 0.028 0.000 0.863 241 L CB -0.953 41.129 42.059 0.038 0.000 0.985 241 L HN -0.060 nan 8.230 nan 0.000 0.451 242 N N 1.075 119.785 118.700 0.016 0.000 2.714 242 N HA -0.166 4.574 4.740 -0.000 0.000 0.253 242 N C -0.295 175.175 175.510 -0.067 0.000 1.024 242 N CA -0.270 52.776 53.050 -0.006 0.000 0.726 242 N CB -0.733 37.746 38.487 -0.013 0.000 0.908 242 N HN 0.131 nan 8.380 nan 0.000 0.542 243 I N 1.086 121.608 120.570 -0.081 0.000 2.618 243 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 243 I C 1.918 177.893 176.117 -0.236 0.000 1.146 243 I CA 0.563 61.702 61.300 -0.268 0.000 1.425 243 I CB 0.487 38.186 38.000 -0.501 0.000 1.383 243 I HN 0.387 nan 8.210 nan 0.000 0.562 244 N N 5.225 123.732 118.700 -0.322 0.000 2.058 244 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 244 N C -0.308 175.175 175.510 -0.044 0.000 1.037 244 N CA 1.130 54.059 53.050 -0.202 0.000 0.848 244 N CB 0.329 38.614 38.487 -0.338 0.000 1.021 244 N HN 0.699 nan 8.380 nan 0.000 0.422 245 W N -0.957 120.152 121.300 -0.317 0.000 3.146 245 W HA 0.484 5.144 4.660 -0.000 0.000 0.319 245 W C -2.504 173.784 176.519 -0.384 0.000 1.258 245 W CA -1.460 55.726 57.345 -0.266 0.000 1.189 245 W CB -0.372 29.012 29.460 -0.127 0.000 1.412 245 W HN -0.162 nan 8.180 nan 0.000 0.567 246 W N 2.883 124.304 121.300 0.203 0.000 2.417 246 W HA 0.548 5.208 4.660 -0.000 0.000 0.315 246 W C -0.132 176.663 176.519 0.460 0.000 1.045 246 W CA -0.655 56.847 57.345 0.262 0.000 1.221 246 W CB 1.786 31.354 29.460 0.180 0.000 1.309 246 W HN 0.467 nan 8.180 nan 0.000 0.453 247 E N 1.896 122.482 120.200 0.643 0.000 2.191 247 E HA 0.120 4.470 4.350 -0.000 0.000 0.278 247 E C 0.104 176.992 176.600 0.481 0.000 0.972 247 E CA -0.471 56.249 56.400 0.533 0.000 0.804 247 E CB 0.872 30.908 29.700 0.560 0.000 1.110 247 E HN 0.581 nan 8.360 nan 0.000 0.394 248 E N 2.731 123.187 120.200 0.426 0.000 2.199 248 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 248 E C 0.153 176.988 176.600 0.391 0.000 1.310 248 E CA 0.102 56.741 56.400 0.398 0.000 0.709 248 E CB -1.211 28.686 29.700 0.328 0.000 1.127 248 E HN 0.683 nan 8.360 nan 0.000 0.354 249 C N -0.195 119.396 119.300 0.484 0.000 2.440 249 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 249 C C 1.380 176.460 174.990 0.150 0.000 1.295 249 C CA 0.337 59.561 59.018 0.344 0.000 1.738 249 C CB -0.485 27.472 27.740 0.362 0.000 1.987 249 C HN 0.376 nan 8.230 nan 0.000 0.492 250 L N 0.077 121.355 121.223 0.092 0.000 2.332 250 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 250 L C 0.527 177.402 176.870 0.008 0.000 1.016 250 L CA -0.126 54.681 54.840 -0.056 0.000 0.809 250 L CB 0.814 42.692 42.059 -0.302 0.000 1.280 250 L HN 0.018 nan 8.230 nan 0.000 0.447 251 S N 0.503 116.174 115.700 -0.049 0.000 2.568 251 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 251 S C -1.734 172.868 174.600 0.002 0.000 1.338 251 S CA -0.800 57.369 58.200 -0.052 0.000 1.045 251 S CB 0.815 63.971 63.200 -0.073 0.000 0.873 251 S HN 0.384 nan 8.310 nan 0.000 0.516 252 P HA 0.011 nan 4.420 nan 0.000 0.225 252 P C 0.377 177.700 177.300 0.040 0.000 1.148 252 P CA 0.701 63.832 63.100 0.053 0.000 0.779 252 P CB 0.078 31.818 31.700 0.066 0.000 0.780 253 D N -1.157 119.251 120.400 0.013 0.000 2.347 253 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 253 D C 0.384 176.684 176.300 0.000 0.000 0.976 253 D CA 1.070 55.075 54.000 0.008 0.000 0.884 253 D CB -0.071 40.724 40.800 -0.007 0.000 0.915 253 D HN 0.169 nan 8.370 nan 0.000 0.526 254 D N -0.693 119.703 120.400 -0.006 0.000 2.963 254 D HA 0.090 4.730 4.640 -0.000 0.000 0.361 254 D C 0.761 177.051 176.300 -0.015 0.000 1.317 254 D CA -0.060 53.922 54.000 -0.030 0.000 0.832 254 D CB 0.158 40.910 40.800 -0.079 0.000 1.135 254 D HN -0.297 nan 8.370 nan 0.000 0.476 255 T N -0.578 114.024 114.554 0.079 0.000 2.962 255 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 255 T C 1.147 175.958 174.700 0.185 0.000 1.088 255 T CA 0.767 63.009 62.100 0.236 0.000 1.127 255 T CB 0.054 69.035 68.868 0.188 0.000 0.883 255 T HN 0.263 nan 8.240 nan 0.000 0.493 256 D N 1.178 121.615 120.400 0.061 0.000 2.263 256 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 256 D C 2.250 178.541 176.300 -0.015 0.000 0.971 256 D CA 0.765 54.784 54.000 0.031 0.000 0.867 256 D CB -0.494 40.308 40.800 0.004 0.000 0.929 256 D HN 0.496 nan 8.370 nan 0.000 0.492 257 G N -0.202 108.535 108.800 -0.104 0.000 2.509 257 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 257 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 257 G C 1.195 175.917 174.900 -0.296 0.000 1.124 257 G CA -0.073 44.893 45.100 -0.224 0.000 0.776 257 G HN 0.189 nan 8.290 nan 0.000 0.547 258 F N 1.511 121.407 119.950 -0.091 0.000 2.451 258 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 258 F C 2.769 178.500 175.800 -0.116 0.000 1.101 258 F CA 0.457 58.375 58.000 -0.135 0.000 1.436 258 F CB -0.021 38.928 39.000 -0.085 0.000 1.074 258 F HN 0.230 nan 8.300 nan 0.000 0.553 259 A N 0.059 122.913 122.820 0.056 0.000 1.930 259 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 259 A C 2.192 179.762 177.584 -0.024 0.000 1.175 259 A CA 1.251 53.302 52.037 0.024 0.000 0.627 259 A CB -0.863 18.145 19.000 0.013 0.000 0.815 259 A HN 0.382 nan 8.150 nan 0.000 0.443 260 L N -0.678 120.504 121.223 -0.068 0.000 2.109 260 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 260 L C 2.388 179.185 176.870 -0.122 0.000 1.086 260 L CA 0.884 55.670 54.840 -0.091 0.000 0.760 260 L CB -0.457 41.537 42.059 -0.108 0.000 0.910 260 L HN 0.339 nan 8.230 nan 0.000 0.437 261 I N -0.428 120.033 120.570 -0.182 0.000 2.252 261 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 261 I C 2.494 178.520 176.117 -0.151 0.000 1.102 261 I CA 1.016 62.162 61.300 -0.256 0.000 1.385 261 I CB -0.276 37.405 38.000 -0.532 0.000 1.064 261 I HN 0.173 nan 8.210 nan 0.000 0.414 262 K N 0.692 121.052 120.400 -0.067 0.000 2.211 262 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 262 K C 2.082 178.705 176.600 0.039 0.000 1.050 262 K CA 0.964 57.286 56.287 0.059 0.000 0.945 262 K CB -0.397 32.158 32.500 0.093 0.000 0.732 262 K HN 0.313 nan 8.250 nan 0.000 0.451 263 R N 0.547 121.039 120.500 -0.014 0.000 2.096 263 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 263 R C 1.974 178.236 176.300 -0.064 0.000 1.127 263 R CA 1.395 57.479 56.100 -0.027 0.000 0.968 263 R CB -0.039 30.237 30.300 -0.040 0.000 0.861 263 R HN 0.118 nan 8.270 nan 0.000 0.440 264 A N -0.239 122.505 122.820 -0.126 0.000 1.903 264 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 264 A C 0.466 177.803 177.584 -0.412 0.000 1.185 264 A CA 0.725 52.585 52.037 -0.295 0.000 0.628 264 A CB 0.061 18.826 19.000 -0.392 0.000 0.830 264 A HN 0.395 nan 8.150 nan 0.000 0.446 265 H N -0.744 118.376 119.070 0.084 0.000 2.336 265 H HA 0.213 4.769 4.556 -0.000 0.000 0.230 265 H C -2.122 173.341 175.328 0.224 0.000 1.426 265 H CA -1.530 54.620 56.048 0.170 0.000 1.359 265 H CB 0.502 30.429 29.762 0.276 0.000 1.555 265 H HN 0.385 nan 8.280 nan 0.000 0.512 266 P HA -0.091 nan 4.420 nan 0.000 0.226 266 P C 1.264 178.678 177.300 0.190 0.000 1.153 266 P CA 0.985 64.197 63.100 0.186 0.000 0.777 266 P CB 0.066 31.831 31.700 0.109 0.000 0.794 267 T N -3.766 110.905 114.554 0.196 0.000 3.105 267 T HA 0.235 4.585 4.350 -0.000 0.000 0.253 267 T C 0.486 175.280 174.700 0.157 0.000 1.047 267 T CA -0.271 61.921 62.100 0.154 0.000 0.944 267 T CB -0.443 68.500 68.868 0.124 0.000 1.016 267 T HN -0.209 nan 8.240 nan 0.000 0.544 268 V N 1.807 121.849 119.914 0.213 0.000 2.513 268 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 268 V C -0.066 176.029 176.094 0.002 0.000 1.035 268 V CA -1.258 61.104 62.300 0.104 0.000 0.889 268 V CB 1.878 33.745 31.823 0.073 0.000 0.988 268 V HN 0.306 nan 8.190 nan 0.000 0.440 269 K N 3.760 124.109 120.400 -0.085 0.000 2.249 269 K HA 0.599 4.919 4.320 -0.000 0.000 0.280 269 K C -1.367 175.039 176.600 -0.322 0.000 1.033 269 K CA -0.004 56.251 56.287 -0.053 0.000 0.946 269 K CB 0.834 33.385 32.500 0.086 0.000 1.005 269 K HN 0.419 nan 8.250 nan 0.000 0.469 270 F N 0.224 120.276 119.950 0.170 0.000 2.565 270 F HA 0.321 4.848 4.527 -0.000 0.000 0.313 270 F C 0.458 176.191 175.800 -0.113 0.000 1.091 270 F CA -0.670 57.421 58.000 0.151 0.000 0.915 270 F CB 2.327 41.446 39.000 0.198 0.000 1.208 270 F HN 0.538 nan 8.300 nan 0.000 0.453 271 T N -1.447 113.128 114.554 0.035 0.000 2.883 271 T HA 0.881 5.231 4.350 -0.000 0.000 0.296 271 T C -0.708 173.957 174.700 -0.057 0.000 1.117 271 T CA -0.636 61.364 62.100 -0.165 0.000 1.006 271 T CB 2.184 70.809 68.868 -0.406 0.000 1.191 271 T HN 0.853 nan 8.240 nan 0.000 0.508 272 T N -1.894 112.622 114.554 -0.064 0.000 2.652 272 T HA 0.573 4.923 4.350 -0.000 0.000 0.303 272 T C 0.348 175.093 174.700 0.074 0.000 1.738 272 T CA 0.581 62.711 62.100 0.051 0.000 0.969 272 T CB 0.630 69.520 68.868 0.038 0.000 1.778 272 T HN 2.214 nan 8.240 nan 0.000 0.494 273 G N 0.920 109.789 108.800 0.114 0.000 2.421 273 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.188 273 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.188 273 G C 0.740 175.734 174.900 0.156 0.000 1.001 273 G CA 1.158 46.357 45.100 0.166 0.000 0.693 273 G HN 1.052 nan 8.290 nan 0.000 0.479 274 E N 0.193 120.435 120.200 0.071 0.000 2.265 274 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 274 E C 1.164 177.632 176.600 -0.220 0.000 0.996 274 E CA 1.346 57.685 56.400 -0.102 0.000 0.832 274 E CB -0.328 29.213 29.700 -0.265 0.000 0.756 274 E HN 0.662 nan 8.360 nan 0.000 0.491 275 H N -0.173 118.915 119.070 0.029 0.000 2.472 275 H HA 0.356 4.912 4.556 -0.000 0.000 0.287 275 H C -0.776 174.333 175.328 -0.366 0.000 1.112 275 H CA -0.389 55.602 56.048 -0.094 0.000 1.021 275 H CB 0.478 30.244 29.762 0.007 0.000 1.635 275 H HN 0.055 nan 8.280 nan 0.000 0.559 276 E N 0.572 120.487 120.200 -0.475 0.000 2.263 276 E HA 0.399 4.748 4.350 -0.000 0.000 0.264 276 E C -1.415 174.739 176.600 -0.743 0.000 0.923 276 E CA -0.973 55.065 56.400 -0.603 0.000 0.802 276 E CB 1.109 30.288 29.700 -0.868 0.000 1.228 276 E HN 0.177 nan 8.360 nan 0.000 0.417 277 Y N 0.979 121.271 120.300 -0.014 0.000 2.553 277 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 277 Y C 0.081 176.139 175.900 0.264 0.000 1.019 277 Y CA -0.424 57.827 58.100 0.252 0.000 1.032 277 Y CB 1.946 40.565 38.460 0.265 0.000 1.284 277 Y HN 0.774 nan 8.280 nan 0.000 0.466 278 S N 0.667 116.660 115.700 0.489 0.000 3.657 278 S HA -0.231 4.239 4.470 -0.000 0.000 0.793 278 S C 0.726 175.459 174.600 0.221 0.000 1.375 278 S CA 0.532 58.905 58.200 0.288 0.000 1.212 278 S CB -0.321 63.047 63.200 0.281 0.000 0.468 278 S HN 1.095 nan 8.310 nan 0.000 0.550 279 R N 0.639 121.095 120.500 -0.073 0.000 2.189 279 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 279 R C 1.647 177.848 176.300 -0.165 0.000 1.092 279 R CA 1.943 57.942 56.100 -0.169 0.000 0.989 279 R CB -0.703 29.363 30.300 -0.390 0.000 0.876 279 R HN 0.773 nan 8.270 nan 0.000 0.457 280 Y N 1.266 121.626 120.300 0.100 0.000 2.337 280 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 280 Y C 2.756 178.703 175.900 0.079 0.000 1.123 280 Y CA 1.116 59.271 58.100 0.091 0.000 1.201 280 Y CB -0.565 37.957 38.460 0.103 0.000 1.011 280 Y HN 0.219 nan 8.280 nan 0.000 0.545 281 G N -0.905 108.019 108.800 0.206 0.000 2.394 281 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 281 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 281 G C 1.280 176.091 174.900 -0.148 0.000 1.165 281 G CA 0.486 45.598 45.100 0.021 0.000 0.784 281 G HN 0.315 nan 8.290 nan 0.000 0.535 282 F N 1.571 121.546 119.950 0.041 0.000 2.407 282 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 282 F C 2.786 178.580 175.800 -0.010 0.000 1.097 282 F CA 1.045 59.044 58.000 -0.002 0.000 1.422 282 F CB -0.022 38.956 39.000 -0.036 0.000 1.067 282 F HN 0.117 nan 8.300 nan 0.000 0.539 283 R N 0.275 120.854 120.500 0.131 0.000 2.127 283 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 283 R C 1.773 178.094 176.300 0.034 0.000 1.134 283 R CA 1.433 57.578 56.100 0.074 0.000 0.975 283 R CB -0.447 29.897 30.300 0.073 0.000 0.865 283 R HN 0.017 nan 8.270 nan 0.000 0.447 284 K N 0.714 121.133 120.400 0.032 0.000 2.097 284 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 284 K C 1.812 178.409 176.600 -0.006 0.000 1.050 284 K CA 0.994 57.286 56.287 0.009 0.000 0.938 284 K CB -0.178 32.328 32.500 0.009 0.000 0.718 284 K HN 0.132 nan 8.250 nan 0.000 0.442 285 L N -0.519 120.701 121.223 -0.005 0.000 2.291 285 L HA -0.062 4.277 4.340 -0.000 0.000 0.214 285 L C 1.870 178.726 176.870 -0.024 0.000 1.120 285 L CA 0.964 55.798 54.840 -0.011 0.000 0.799 285 L CB -0.325 41.743 42.059 0.015 0.000 0.925 285 L HN -0.091 nan 8.230 nan 0.000 0.446 286 V N -1.503 118.395 119.914 -0.027 0.000 2.725 286 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 286 V C 0.933 176.911 176.094 -0.193 0.000 1.058 286 V CA 0.198 62.440 62.300 -0.096 0.000 1.080 286 V CB -0.340 31.431 31.823 -0.085 0.000 0.713 286 V HN 0.343 nan 8.190 nan 0.000 0.465 287 E N 0.330 120.438 120.200 -0.154 0.000 2.480 287 E HA 0.280 4.630 4.350 -0.000 0.000 0.258 287 E C 1.310 177.846 176.600 -0.107 0.000 0.984 287 E CA 0.819 57.123 56.400 -0.159 0.000 0.930 287 E CB 0.299 29.953 29.700 -0.078 0.000 0.936 287 E HN 0.446 nan 8.360 nan 0.000 0.466 288 G N 3.939 112.670 108.800 -0.114 0.000 2.253 288 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.251 288 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.251 288 G C 0.412 175.287 174.900 -0.043 0.000 0.998 288 G CA 0.175 45.243 45.100 -0.053 0.000 0.621 288 G HN 0.675 nan 8.290 nan 0.000 0.524 289 R N -0.858 119.596 120.500 -0.077 0.000 3.251 289 R HA -0.178 4.162 4.340 -0.000 0.000 0.249 289 R C 0.563 176.862 176.300 -0.001 0.000 0.949 289 R CA 0.768 56.842 56.100 -0.044 0.000 0.645 289 R CB -1.636 28.651 30.300 -0.022 0.000 1.065 289 R HN 0.489 nan 8.270 nan 0.000 0.452 290 N N 0.195 118.895 118.700 0.000 0.000 2.280 290 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 290 N C -0.135 175.375 175.510 -0.000 0.000 1.109 290 N CA 0.485 53.560 53.050 0.041 0.000 0.855 290 N CB 0.527 39.064 38.487 0.084 0.000 0.974 290 N HN 0.297 nan 8.380 nan 0.000 0.482 291 L N 0.274 121.458 121.223 -0.064 0.000 2.376 291 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 291 L C 0.282 177.109 176.870 -0.072 0.000 0.987 291 L CA -0.498 54.262 54.840 -0.133 0.000 0.828 291 L CB 2.319 44.234 42.059 -0.239 0.000 1.249 291 L HN -0.194 nan 8.230 nan 0.000 0.409 292 D N 2.854 123.221 120.400 -0.055 0.000 2.269 292 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 292 D C -0.096 176.126 176.300 -0.130 0.000 0.963 292 D CA 1.244 55.208 54.000 -0.060 0.000 0.864 292 D CB 0.360 41.142 40.800 -0.031 0.000 0.936 292 D HN 0.260 nan 8.370 nan 0.000 0.505 293 I N 0.674 121.125 120.570 -0.197 0.000 2.722 293 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 293 I C -1.094 174.917 176.117 -0.176 0.000 1.267 293 I CA -1.097 60.064 61.300 -0.231 0.000 1.036 293 I CB 2.585 40.341 38.000 -0.406 0.000 1.281 293 I HN -0.175 nan 8.210 nan 0.000 0.423 294 I N 1.982 122.487 120.570 -0.108 0.000 2.441 294 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 294 I C -0.851 175.249 176.117 -0.029 0.000 0.994 294 I CA -0.452 60.838 61.300 -0.016 0.000 1.144 294 I CB 1.717 39.760 38.000 0.071 0.000 1.314 294 I HN 0.627 nan 8.210 nan 0.000 0.445 295 Q N 6.084 125.913 119.800 0.047 0.000 2.943 295 Q HA 0.390 4.730 4.340 -0.000 0.000 0.327 295 Q C -2.564 173.467 176.000 0.051 0.000 0.937 295 Q CA -1.765 54.061 55.803 0.038 0.000 0.914 295 Q CB 0.985 29.777 28.738 0.091 0.000 1.339 295 Q HN 0.526 nan 8.270 nan 0.000 0.417 296 P HA -0.023 nan 4.420 nan 0.000 0.274 296 P C -0.655 176.564 177.300 -0.136 0.000 1.237 296 P CA -0.071 62.987 63.100 -0.069 0.000 0.793 296 P CB 1.176 32.562 31.700 -0.523 0.000 0.977 297 D N 1.496 121.798 120.400 -0.164 0.000 2.280 297 D HA 0.144 4.784 4.640 -0.000 0.000 0.236 297 D C 0.119 176.268 176.300 -0.252 0.000 1.082 297 D CA -0.554 53.238 54.000 -0.347 0.000 0.834 297 D CB 1.625 41.832 40.800 -0.990 0.000 1.100 297 D HN -0.020 nan 8.370 nan 0.000 0.486 301 L N 0.694 122.196 121.223 0.463 0.000 2.265 301 L HA 0.447 4.787 4.340 -0.000 0.000 0.215 301 L C 1.315 178.432 176.870 0.411 0.000 1.117 301 L CA 2.709 57.805 54.840 0.427 0.000 0.782 301 L CB -0.452 41.750 42.059 0.239 0.000 0.914 301 L HN 0.218 nan 8.230 nan 0.000 0.441 302 G N -1.743 107.252 108.800 0.324 0.000 3.246 302 G HA2 0.286 4.246 3.960 -0.000 0.000 0.218 302 G HA3 0.286 4.246 3.960 -0.000 0.000 0.218 302 G C 0.530 175.544 174.900 0.190 0.000 0.978 302 G CA -0.391 44.922 45.100 0.354 0.000 0.825 302 G HN 1.229 nan 8.290 nan 0.000 0.546 303 G N -0.972 107.849 108.800 0.035 0.000 2.384 303 G HA2 0.264 4.224 3.960 -0.000 0.000 0.668 303 G HA3 0.264 4.224 3.960 -0.000 0.000 0.668 303 G C 0.431 175.223 174.900 -0.179 0.000 1.280 303 G CA -0.047 45.030 45.100 -0.038 0.000 0.992 303 G HN 1.328 nan 8.290 nan 0.000 0.512 304 L N 0.134 121.264 121.223 -0.155 0.000 2.056 304 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 304 L C 2.968 179.677 176.870 -0.269 0.000 1.078 304 L CA 3.476 58.133 54.840 -0.304 0.000 0.749 304 L CB -0.955 40.841 42.059 -0.438 0.000 0.901 304 L HN 0.809 nan 8.230 nan 0.000 0.433 305 T N -0.660 113.865 114.554 -0.047 0.000 2.684 305 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 305 T C 1.749 176.260 174.700 -0.316 0.000 1.036 305 T CA 1.825 63.913 62.100 -0.020 0.000 1.148 305 T CB -0.177 68.732 68.868 0.068 0.000 0.863 305 T HN 0.388 nan 8.240 nan 0.000 0.436 306 E N 0.635 120.485 120.200 -0.583 0.000 2.107 306 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 306 E C 1.965 178.323 176.600 -0.404 0.000 0.982 306 E CA 0.446 56.457 56.400 -0.649 0.000 0.809 306 E CB -0.470 28.729 29.700 -0.834 0.000 0.756 306 E HN 0.287 nan 8.360 nan 0.000 0.459 307 L N 0.313 121.287 121.223 -0.415 0.000 2.079 307 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 307 L C 1.935 178.596 176.870 -0.349 0.000 1.081 307 L CA 1.566 56.099 54.840 -0.511 0.000 0.752 307 L CB -0.408 41.170 42.059 -0.801 0.000 0.896 307 L HN 0.267 nan 8.230 nan 0.000 0.433 308 L N -0.864 120.240 121.223 -0.198 0.000 2.083 308 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 308 L C 2.537 179.391 176.870 -0.026 0.000 1.083 308 L CA 1.418 56.277 54.840 0.031 0.000 0.752 308 L CB -0.556 41.506 42.059 0.004 0.000 0.899 308 L HN 0.271 nan 8.230 nan 0.000 0.433 309 K N -0.611 119.721 120.400 -0.114 0.000 2.103 309 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 309 K C 2.060 178.597 176.600 -0.105 0.000 1.052 309 K CA 0.847 57.069 56.287 -0.109 0.000 0.945 309 K CB -0.102 32.304 32.500 -0.156 0.000 0.722 309 K HN 0.096 nan 8.250 nan 0.000 0.443 310 V N 1.620 121.439 119.914 -0.157 0.000 2.358 310 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 310 V C 2.366 178.400 176.094 -0.101 0.000 1.047 310 V CA 2.058 64.259 62.300 -0.165 0.000 1.035 310 V CB -0.569 31.033 31.823 -0.367 0.000 0.658 310 V HN 0.336 nan 8.190 nan 0.000 0.452 311 A N -0.134 122.661 122.820 -0.042 0.000 1.930 311 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 311 A C 2.405 179.992 177.584 0.005 0.000 1.175 311 A CA 1.903 53.966 52.037 0.043 0.000 0.627 311 A CB -0.676 18.485 19.000 0.269 0.000 0.815 311 A HN 0.556 nan 8.150 nan 0.000 0.443 312 A N -0.418 122.400 122.820 -0.003 0.000 1.902 312 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 312 A C 2.113 179.697 177.584 0.001 0.000 1.181 312 A CA 1.697 53.726 52.037 -0.014 0.000 0.623 312 A CB -0.576 18.413 19.000 -0.019 0.000 0.818 312 A HN 0.701 nan 8.150 nan 0.000 0.443 313 L N -0.120 121.112 121.223 0.015 0.000 2.017 313 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 313 L C 2.617 179.564 176.870 0.129 0.000 1.073 313 L CA 2.314 57.195 54.840 0.069 0.000 0.745 313 L CB -0.969 41.124 42.059 0.057 0.000 0.894 313 L HN 0.320 nan 8.230 nan 0.000 0.432 314 A N -0.371 122.495 122.820 0.077 0.000 1.933 314 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 314 A C 2.438 180.069 177.584 0.078 0.000 1.175 314 A CA 1.779 53.867 52.037 0.086 0.000 0.628 314 A CB -1.188 17.822 19.000 0.017 0.000 0.814 314 A HN 0.605 nan 8.150 nan 0.000 0.444 315 A N -0.268 122.563 122.820 0.020 0.000 2.019 315 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 315 A C 2.344 179.902 177.584 -0.043 0.000 1.164 315 A CA 1.754 53.779 52.037 -0.021 0.000 0.644 315 A CB -0.776 18.197 19.000 -0.046 0.000 0.805 315 A HN 1.070 nan 8.150 nan 0.000 0.449 316 A N -2.265 120.521 122.820 -0.057 0.000 2.121 316 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 316 A C 1.430 178.761 177.584 -0.421 0.000 1.154 316 A CA 1.057 52.959 52.037 -0.224 0.000 0.679 316 A CB -0.476 18.369 19.000 -0.259 0.000 0.795 316 A HN 0.591 nan 8.150 nan 0.000 0.458 317 Y N -0.636 119.652 120.300 -0.019 0.000 2.612 317 Y HA 0.175 4.725 4.550 0.000 0.000 0.250 317 Y C -0.001 175.886 175.900 -0.022 0.000 1.175 317 Y CA -0.707 57.384 58.100 -0.014 0.000 1.205 317 Y CB 0.485 38.940 38.460 -0.007 0.000 1.201 317 Y HN 0.305 nan 8.280 nan 0.000 0.532 318 D N -0.013 120.416 120.400 0.049 0.000 2.837 318 D HA -0.151 4.489 4.640 -0.000 0.000 0.230 318 D C -0.556 175.754 176.300 0.017 0.000 1.152 318 D CA 0.544 54.551 54.000 0.012 0.000 0.736 318 D CB -1.265 39.536 40.800 0.001 0.000 1.084 318 D HN 0.036 nan 8.370 nan 0.000 0.429 319 V N 1.781 121.716 119.914 0.036 0.000 2.406 319 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 319 V C -1.447 174.619 176.094 -0.046 0.000 1.043 319 V CA -1.060 61.241 62.300 0.002 0.000 0.915 319 V CB 1.461 33.295 31.823 0.018 0.000 0.988 319 V HN -0.025 nan 8.190 nan 0.000 0.466 320 P HA 0.215 nan 4.420 nan 0.000 0.275 320 P C -0.856 176.351 177.300 -0.154 0.000 1.228 320 P CA -0.119 62.893 63.100 -0.147 0.000 0.786 320 P CB 1.459 33.037 31.700 -0.203 0.000 0.927 321 V N 3.904 123.727 119.914 -0.151 0.000 2.357 321 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 321 V C 0.211 176.228 176.094 -0.129 0.000 1.018 321 V CA -0.508 61.727 62.300 -0.109 0.000 0.841 321 V CB 1.858 33.671 31.823 -0.017 0.000 0.991 321 V HN 0.265 nan 8.190 nan 0.000 0.437 322 V N 7.655 127.493 119.914 -0.128 0.000 2.327 322 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 322 V C -2.419 173.684 176.094 0.014 0.000 1.019 322 V CA -1.869 60.381 62.300 -0.083 0.000 0.814 322 V CB 1.564 33.330 31.823 -0.095 0.000 1.040 322 V HN 0.697 nan 8.190 nan 0.000 0.440 323 P HA -0.042 nan 4.420 nan 0.000 0.266 323 P C -0.076 177.230 177.300 0.010 0.000 1.193 323 P CA 0.142 63.230 63.100 -0.020 0.000 0.770 323 P CB 0.249 31.923 31.700 -0.043 0.000 0.836 324 H N 3.680 122.675 119.070 -0.125 0.000 3.017 324 H HA 0.173 4.729 4.556 -0.000 0.000 0.276 324 H C -0.018 175.161 175.328 -0.247 0.000 1.062 324 H CA -0.443 55.506 56.048 -0.165 0.000 1.486 324 H CB -0.070 29.536 29.762 -0.260 0.000 1.507 324 H HN 0.538 nan 8.280 nan 0.000 0.508 325 A N 4.837 127.345 122.820 -0.520 0.000 2.198 325 A HA -0.146 4.174 4.320 -0.000 0.000 0.322 325 A C 0.633 178.016 177.584 -0.336 0.000 0.870 325 A CA 1.381 53.149 52.037 -0.448 0.000 1.382 325 A CB -0.502 18.138 19.000 -0.600 0.000 0.668 325 A HN 0.772 nan 8.150 nan 0.000 0.299 326 S N 1.941 117.544 115.700 -0.162 0.000 2.843 326 S HA 0.490 4.960 4.470 -0.000 0.000 0.249 326 S C 1.148 175.643 174.600 -0.174 0.000 1.047 326 S CA 0.499 58.692 58.200 -0.011 0.000 1.042 326 S CB -0.081 63.130 63.200 0.019 0.000 0.936 326 S HN 2.392 nan 8.310 nan 0.000 0.531 327 G N 2.972 111.484 108.800 -0.479 0.000 2.574 327 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.282 327 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.282 327 G C -2.075 171.939 174.900 -1.477 0.000 1.257 327 G CA 0.013 44.579 45.100 -0.890 0.000 0.956 327 G HN 0.297 nan 8.290 nan 0.000 0.560 328 P HA -0.101 nan 4.420 nan 0.000 0.217 328 P C 1.452 178.607 177.300 -0.241 0.000 1.148 328 P CA 2.051 64.886 63.100 -0.442 0.000 0.828 328 P CB -0.175 31.430 31.700 -0.159 0.000 0.783 329 Y N -0.145 119.957 120.300 -0.330 0.000 2.274 329 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 329 Y C 2.541 178.362 175.900 -0.131 0.000 1.145 329 Y CA 1.421 59.236 58.100 -0.474 0.000 1.203 329 Y CB -1.605 36.548 38.460 -0.510 0.000 0.984 329 Y HN 0.121 nan 8.280 nan 0.000 0.533 330 S N -1.893 113.788 115.700 -0.033 0.000 2.456 330 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 330 S C 1.665 176.417 174.600 0.253 0.000 1.035 330 S CA 0.290 58.538 58.200 0.080 0.000 0.940 330 S CB -0.844 62.356 63.200 -0.000 0.000 0.799 330 S HN 0.276 nan 8.310 nan 0.000 0.508 331 Y N 2.143 122.555 120.300 0.186 0.000 2.128 331 Y HA -0.043 4.506 4.550 -0.000 0.000 0.284 331 Y C 2.637 178.609 175.900 0.119 0.000 1.154 331 Y CA 1.071 59.251 58.100 0.133 0.000 1.149 331 Y CB -1.644 36.912 38.460 0.161 0.000 0.976 331 Y HN 0.387 nan 8.280 nan 0.000 0.505 332 H N -1.911 117.364 119.070 0.342 0.000 2.456 332 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 332 H C 1.928 177.395 175.328 0.232 0.000 1.079 332 H CA 1.615 57.845 56.048 0.304 0.000 1.322 332 H CB -0.534 29.478 29.762 0.415 0.000 1.388 332 H HN 0.280 nan 8.280 nan 0.000 0.538 333 F N 1.152 121.220 119.950 0.197 0.000 2.118 333 F HA -0.141 4.386 4.527 -0.000 0.000 0.293 333 F C 2.110 177.909 175.800 -0.001 0.000 1.102 333 F CA 0.986 59.016 58.000 0.050 0.000 1.247 333 F CB -0.084 38.912 39.000 -0.007 0.000 1.017 333 F HN -0.014 nan 8.300 nan 0.000 0.475 334 Q N 0.175 119.973 119.800 -0.004 0.000 2.135 334 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 334 Q C 2.273 178.153 176.000 -0.199 0.000 0.981 334 Q CA 1.475 57.188 55.803 -0.150 0.000 0.856 334 Q CB -0.869 27.849 28.738 -0.034 0.000 0.902 334 Q HN 0.522 nan 8.270 nan 0.000 0.425 335 I N 0.645 121.126 120.570 -0.148 0.000 3.001 335 I HA -0.147 4.023 4.170 -0.000 0.000 0.268 335 I C 1.720 177.737 176.117 -0.168 0.000 1.267 335 I CA 0.871 62.059 61.300 -0.185 0.000 1.472 335 I CB 0.014 37.836 38.000 -0.297 0.000 1.089 335 I HN 0.116 nan 8.210 nan 0.000 0.468 336 S N -1.714 113.877 115.700 -0.183 0.000 2.505 336 S HA 0.234 4.704 4.470 -0.000 0.000 0.216 336 S C 0.816 175.280 174.600 -0.227 0.000 1.018 336 S CA -0.508 57.605 58.200 -0.145 0.000 0.911 336 S CB 0.043 63.202 63.200 -0.069 0.000 0.818 336 S HN 0.222 nan 8.310 nan 0.000 0.497 337 Q N 1.477 121.058 119.800 -0.365 0.000 2.204 337 Q HA 0.410 4.750 4.340 -0.000 0.000 0.254 337 Q C -2.103 173.758 176.000 -0.232 0.000 0.981 337 Q CA -2.283 53.315 55.803 -0.341 0.000 0.897 337 Q CB 0.951 29.362 28.738 -0.545 0.000 1.273 337 Q HN 0.114 nan 8.270 nan 0.000 0.464 338 P HA -0.050 nan 4.420 nan 0.000 0.231 338 P C 0.186 177.404 177.300 -0.137 0.000 1.168 338 P CA 0.933 63.953 63.100 -0.133 0.000 0.779 338 P CB 0.459 32.098 31.700 -0.103 0.000 0.844 339 N N -0.213 118.391 118.700 -0.160 0.000 2.480 339 N HA 0.049 4.788 4.740 -0.000 0.000 0.281 339 N C -0.627 174.767 175.510 -0.194 0.000 1.381 339 N CA -0.227 52.733 53.050 -0.150 0.000 0.903 339 N CB -0.445 37.977 38.487 -0.109 0.000 1.274 339 N HN -0.100 nan 8.380 nan 0.000 0.505 340 T N -1.753 112.661 114.554 -0.234 0.000 3.327 340 T HA 0.328 4.678 4.350 -0.000 0.000 0.373 340 T C -1.744 172.799 174.700 -0.262 0.000 1.589 340 T CA -1.262 60.680 62.100 -0.264 0.000 1.497 340 T CB 1.934 70.608 68.868 -0.323 0.000 1.032 340 T HN -0.121 nan 8.240 nan 0.000 0.640 341 P HA -0.035 nan 4.420 nan 0.000 0.216 341 P C 0.164 177.409 177.300 -0.092 0.000 1.150 341 P CA 1.123 64.072 63.100 -0.252 0.000 0.837 341 P CB -0.093 31.426 31.700 -0.301 0.000 0.786 342 F N -2.969 116.999 119.950 0.029 0.000 2.985 342 F HA 0.768 5.295 4.527 -0.000 0.000 0.322 342 F C -0.867 174.970 175.800 0.062 0.000 1.187 342 F CA -1.692 56.363 58.000 0.091 0.000 0.910 342 F CB 0.302 39.492 39.000 0.316 0.000 1.411 342 F HN -0.288 nan 8.300 nan 0.000 0.492 343 Q N 0.700 120.655 119.800 0.257 0.000 2.413 343 Q HA 0.435 4.775 4.340 -0.000 0.000 0.276 343 Q C -1.585 174.338 176.000 -0.128 0.000 1.099 343 Q CA -0.618 55.121 55.803 -0.107 0.000 0.814 343 Q CB 2.432 30.704 28.738 -0.777 0.000 1.379 343 Q HN 0.752 nan 8.270 nan 0.000 0.436 344 E N 2.019 122.087 120.200 -0.220 0.000 2.204 344 E HA 0.302 4.652 4.350 -0.000 0.000 0.276 344 E C -1.693 174.833 176.600 -0.124 0.000 0.974 344 E CA -0.697 55.326 56.400 -0.629 0.000 0.815 344 E CB 0.929 30.312 29.700 -0.527 0.000 1.119 344 E HN 0.684 nan 8.360 nan 0.000 0.393 345 Y N 4.375 124.535 120.300 -0.233 0.000 2.332 345 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 345 Y C -1.282 174.500 175.900 -0.197 0.000 0.978 345 Y CA -1.066 57.012 58.100 -0.036 0.000 1.205 345 Y CB 1.226 39.738 38.460 0.088 0.000 1.131 345 Y HN 0.539 nan 8.280 nan 0.000 0.462 346 L N 6.492 127.423 121.223 -0.487 0.000 2.342 346 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 346 L C 0.203 177.032 176.870 -0.068 0.000 1.095 346 L CA -0.190 54.505 54.840 -0.242 0.000 0.843 346 L CB -0.175 41.665 42.059 -0.365 0.000 1.201 346 L HN 0.760 nan 8.230 nan 0.000 0.445 347 A N 4.706 127.616 122.820 0.151 0.000 2.563 347 A HA 0.008 4.328 4.320 -0.000 0.000 0.256 347 A C 1.019 178.880 177.584 0.462 0.000 1.056 347 A CA 0.603 52.804 52.037 0.273 0.000 0.775 347 A CB -0.470 18.609 19.000 0.132 0.000 0.973 347 A HN 0.870 nan 8.150 nan 0.000 0.516 348 N N 1.587 120.491 118.700 0.340 0.000 2.230 348 N HA -0.006 4.734 4.740 -0.000 0.000 0.202 348 N C 0.020 175.757 175.510 0.379 0.000 1.119 348 N CA 0.432 53.712 53.050 0.384 0.000 0.851 348 N CB -0.025 38.586 38.487 0.206 0.000 0.990 348 N HN 0.529 nan 8.380 nan 0.000 0.497 349 S N 0.338 116.178 115.700 0.233 0.000 2.565 349 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 349 S C -1.759 172.757 174.600 -0.141 0.000 1.309 349 S CA -0.982 57.255 58.200 0.062 0.000 1.043 349 S CB 1.842 65.080 63.200 0.063 0.000 0.939 349 S HN -0.177 nan 8.310 nan 0.000 0.504 350 P HA -0.174 nan 4.420 nan 0.000 0.217 350 P C 0.743 178.035 177.300 -0.014 0.000 1.151 350 P CA 1.595 64.469 63.100 -0.376 0.000 0.849 350 P CB -0.047 31.570 31.700 -0.139 0.000 0.787 351 D N -2.895 117.512 120.400 0.012 0.000 2.369 351 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 351 D C 1.256 177.507 176.300 -0.081 0.000 1.077 351 D CA 0.420 54.428 54.000 0.013 0.000 0.842 351 D CB -0.940 39.856 40.800 -0.006 0.000 0.947 351 D HN 0.174 nan 8.370 nan 0.000 0.509 352 G N 1.212 109.973 108.800 -0.066 0.000 2.179 352 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 352 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 352 G C 0.791 175.606 174.900 -0.142 0.000 1.010 352 G CA 0.615 45.599 45.100 -0.194 0.000 0.736 352 G HN 0.473 nan 8.290 nan 0.000 0.513 353 K N -0.272 120.086 120.400 -0.071 0.000 2.358 353 K HA 0.321 4.641 4.320 -0.000 0.000 0.197 353 K C 0.928 177.515 176.600 -0.021 0.000 1.025 353 K CA 0.765 57.018 56.287 -0.056 0.000 1.104 353 K CB 0.549 33.020 32.500 -0.048 0.000 0.855 353 K HN 0.626 nan 8.250 nan 0.000 0.531 354 S N -0.692 115.010 115.700 0.004 0.000 2.607 354 S HA 0.444 4.913 4.470 -0.000 0.000 0.273 354 S C -0.563 174.074 174.600 0.062 0.000 1.148 354 S CA -1.100 57.115 58.200 0.025 0.000 0.833 354 S CB 1.658 64.867 63.200 0.016 0.000 1.130 354 S HN -0.058 nan 8.310 nan 0.000 0.470 355 V N 0.490 120.435 119.914 0.051 0.000 2.370 355 V HA 0.761 4.881 4.120 -0.000 0.000 0.279 355 V C -0.645 175.497 176.094 0.081 0.000 1.029 355 V CA -0.507 61.833 62.300 0.066 0.000 0.870 355 V CB -0.015 31.749 31.823 -0.098 0.000 0.984 355 V HN 0.844 nan 8.190 nan 0.000 0.451 356 L N 4.678 126.015 121.223 0.190 0.000 2.323 356 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 356 L C -2.516 174.493 176.870 0.233 0.000 1.012 356 L CA -2.394 52.544 54.840 0.162 0.000 0.820 356 L CB 2.703 44.847 42.059 0.142 0.000 1.334 356 L HN 0.346 nan 8.230 nan 0.000 0.427 357 P HA -0.090 nan 4.420 nan 0.000 0.264 357 P C 0.868 178.232 177.300 0.107 0.000 1.183 357 P CA -0.018 63.189 63.100 0.178 0.000 0.763 357 P CB 0.550 32.351 31.700 0.168 0.000 0.807 358 V N 0.903 120.796 119.914 -0.034 0.000 2.407 358 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 358 V C 1.055 176.994 176.094 -0.258 0.000 1.055 358 V CA 1.802 63.924 62.300 -0.296 0.000 1.049 358 V CB -1.403 30.013 31.823 -0.677 0.000 0.662 358 V HN 0.280 nan 8.190 nan 0.000 0.455 359 F N 2.194 122.223 119.950 0.132 0.000 2.645 359 F HA 0.707 5.233 4.527 -0.000 0.000 0.300 359 F C 1.705 177.526 175.800 0.035 0.000 1.115 359 F CA -0.316 57.742 58.000 0.098 0.000 1.355 359 F CB -0.519 38.624 39.000 0.239 0.000 1.026 359 F HN 0.496 nan 8.300 nan 0.000 0.536 360 G N 1.763 110.668 108.800 0.175 0.000 2.564 360 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.273 360 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.273 360 G C 0.554 175.510 174.900 0.092 0.000 1.242 360 G CA 0.496 45.664 45.100 0.112 0.000 0.951 360 G HN 0.412 nan 8.290 nan 0.000 0.564 361 D N 0.235 120.656 120.400 0.035 0.000 2.324 361 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 361 D C 2.065 178.320 176.300 -0.075 0.000 1.095 361 D CA 0.638 54.644 54.000 0.010 0.000 0.871 361 D CB 0.251 41.054 40.800 0.005 0.000 0.906 361 D HN 0.512 nan 8.370 nan 0.000 0.522 362 L N -0.648 120.463 121.223 -0.188 0.000 2.083 362 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 362 L C -0.207 176.298 176.870 -0.609 0.000 1.083 362 L CA 1.301 55.840 54.840 -0.502 0.000 0.752 362 L CB -0.268 41.302 42.059 -0.815 0.000 0.899 362 L HN -0.083 nan 8.230 nan 0.000 0.433 363 F N -1.549 118.448 119.950 0.078 0.000 2.575 363 F HA 0.359 4.886 4.527 -0.000 0.000 0.330 363 F C 1.160 177.014 175.800 0.090 0.000 1.056 363 F CA -0.566 57.489 58.000 0.091 0.000 0.964 363 F CB 0.916 40.011 39.000 0.158 0.000 1.258 363 F HN -0.155 nan 8.300 nan 0.000 0.484 364 I N -1.960 118.787 120.570 0.296 0.000 4.181 364 I HA 0.287 4.457 4.170 -0.000 0.000 0.331 364 I C -0.113 176.104 176.117 0.166 0.000 1.312 364 I CA 0.105 61.513 61.300 0.181 0.000 1.146 364 I CB 0.217 38.295 38.000 0.130 0.000 1.074 364 I HN 0.467 nan 8.210 nan 0.000 0.402 365 D N 0.643 121.160 120.400 0.195 0.000 2.819 365 D HA 0.123 4.763 4.640 -0.000 0.000 0.326 365 D C 0.033 176.423 176.300 0.150 0.000 1.408 365 D CA -0.331 53.756 54.000 0.146 0.000 0.811 365 D CB -0.281 40.593 40.800 0.124 0.000 1.148 365 D HN 0.384 nan 8.370 nan 0.000 0.457 366 E N 2.363 122.676 120.200 0.189 0.000 2.324 366 E HA 0.130 4.480 4.350 -0.000 0.000 0.271 366 E C -1.943 174.751 176.600 0.158 0.000 1.028 366 E CA -1.546 54.971 56.400 0.195 0.000 0.890 366 E CB 0.821 30.677 29.700 0.260 0.000 1.004 366 E HN 0.091 nan 8.360 nan 0.000 0.431 367 P HA 0.147 nan 4.420 nan 0.000 0.276 367 P C -0.684 176.652 177.300 0.060 0.000 1.243 367 P CA 0.285 63.440 63.100 0.090 0.000 0.768 367 P CB 0.576 32.339 31.700 0.104 0.000 0.856 368 I N 5.967 126.485 120.570 -0.086 0.000 2.509 368 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 368 I C -1.911 173.916 176.117 -0.482 0.000 1.020 368 I CA -2.685 58.480 61.300 -0.225 0.000 1.088 368 I CB 2.839 40.753 38.000 -0.142 0.000 1.267 368 I HN 0.162 nan 8.210 nan 0.000 0.430 369 P HA 0.060 nan 4.420 nan 0.000 0.225 369 P C 0.868 177.701 177.300 -0.778 0.000 1.813 369 P CA -0.185 62.330 63.100 -0.975 0.000 1.013 369 P CB -0.291 30.449 31.700 -1.600 0.000 1.961 370 T N -1.585 112.635 114.554 -0.557 0.000 2.962 370 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 370 T C 1.273 175.702 174.700 -0.451 0.000 1.088 370 T CA 0.978 62.838 62.100 -0.399 0.000 1.127 370 T CB -0.360 68.345 68.868 -0.270 0.000 0.883 370 T HN 0.221 nan 8.240 nan 0.000 0.493 371 K N 0.421 120.467 120.400 -0.590 0.000 2.358 371 K HA 0.412 4.732 4.320 -0.000 0.000 0.200 371 K C 1.310 177.570 176.600 -0.567 0.000 1.030 371 K CA 0.244 56.233 56.287 -0.496 0.000 1.097 371 K CB 0.569 32.792 32.500 -0.461 0.000 0.862 371 K HN 0.447 nan 8.250 nan 0.000 0.534 372 G N 1.646 109.843 108.800 -1.005 0.000 2.141 372 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 372 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 372 G C -0.319 174.376 174.900 -0.342 0.000 0.982 372 G CA 0.663 45.056 45.100 -1.178 0.000 0.662 372 G HN 0.418 nan 8.290 nan 0.000 0.527 373 Y N -2.491 117.537 120.300 -0.454 0.000 2.713 373 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 373 Y C -1.015 174.747 175.900 -0.232 0.000 1.222 373 Y CA -1.920 56.105 58.100 -0.125 0.000 1.061 373 Y CB 0.871 39.323 38.460 -0.014 0.000 1.314 373 Y HN 0.259 nan 8.280 nan 0.000 0.453 374 L N 1.545 122.843 121.223 0.124 0.000 2.341 374 L HA 0.843 5.183 4.340 -0.000 0.000 0.254 374 L C -0.553 176.402 176.870 0.143 0.000 1.040 374 L CA -0.911 53.903 54.840 -0.043 0.000 0.837 374 L CB 2.945 44.939 42.059 -0.108 0.000 1.425 374 L HN 1.025 nan 8.230 nan 0.000 0.414 375 T N -4.715 109.862 114.554 0.039 0.000 2.907 375 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 375 T C 0.860 175.513 174.700 -0.077 0.000 1.066 375 T CA 0.075 62.189 62.100 0.024 0.000 1.012 375 T CB 1.610 70.513 68.868 0.059 0.000 1.184 375 T HN 0.752 nan 8.240 nan 0.000 0.522 376 T N -0.934 113.549 114.554 -0.119 0.000 2.833 376 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 376 T C 2.304 176.970 174.700 -0.056 0.000 1.054 376 T CA 1.073 63.041 62.100 -0.220 0.000 1.135 376 T CB -0.955 67.815 68.868 -0.164 0.000 0.869 376 T HN 0.877 nan 8.240 nan 0.000 0.466 377 A N 2.349 125.168 122.820 -0.001 0.000 1.933 377 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 377 A C 2.167 179.771 177.584 0.034 0.000 1.175 377 A CA 1.624 53.683 52.037 0.037 0.000 0.628 377 A CB -0.719 18.298 19.000 0.029 0.000 0.814 377 A HN 0.468 nan 8.150 nan 0.000 0.444 378 D N -0.041 120.359 120.400 0.000 0.000 2.263 378 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 378 D C 1.486 177.811 176.300 0.042 0.000 0.971 378 D CA 0.910 54.911 54.000 0.003 0.000 0.867 378 D CB -0.129 40.645 40.800 -0.043 0.000 0.929 378 D HN 0.500 nan 8.370 nan 0.000 0.492 379 L N 0.409 121.646 121.223 0.023 0.000 2.607 379 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 379 L C 0.210 177.230 176.870 0.251 0.000 1.123 379 L CA -0.011 54.871 54.840 0.070 0.000 0.890 379 L CB 0.261 42.169 42.059 -0.252 0.000 1.103 379 L HN -0.321 nan 8.230 nan 0.000 0.468 380 D N 2.644 123.168 120.400 0.207 0.000 2.671 380 D HA 0.154 4.794 4.640 -0.000 0.000 0.228 380 D C 0.172 176.555 176.300 0.138 0.000 1.102 380 D CA 0.561 54.679 54.000 0.196 0.000 1.044 380 D CB 0.287 41.173 40.800 0.145 0.000 1.113 380 D HN 0.069 nan 8.370 nan 0.000 0.480 381 K N 0.662 121.159 120.400 0.162 0.000 2.482 381 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 381 K C -2.766 173.887 176.600 0.088 0.000 0.969 381 K CA -2.086 54.269 56.287 0.113 0.000 0.842 381 K CB 1.723 34.297 32.500 0.122 0.000 1.359 381 K HN -0.144 nan 8.250 nan 0.000 0.441 382 P HA 0.034 nan 4.420 nan 0.000 0.266 382 P C 0.655 177.920 177.300 -0.059 0.000 1.195 382 P CA 0.940 64.034 63.100 -0.011 0.000 0.768 382 P CB 0.449 32.141 31.700 -0.013 0.000 0.838 383 G N 2.379 111.101 108.800 -0.130 0.000 2.583 383 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 383 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 383 G C 0.365 175.001 174.900 -0.439 0.000 1.203 383 G CA 0.075 45.003 45.100 -0.285 0.000 0.987 383 G HN 0.418 nan 8.290 nan 0.000 0.554 384 F N 3.175 122.996 119.950 -0.215 0.000 2.732 384 F HA 0.422 4.949 4.527 -0.000 0.000 0.303 384 F C 2.196 177.928 175.800 -0.113 0.000 1.110 384 F CA 1.098 58.900 58.000 -0.329 0.000 1.355 384 F CB 0.189 39.046 39.000 -0.237 0.000 1.081 384 F HN 1.525 nan 8.300 nan 0.000 0.565 385 G N 1.119 109.959 108.800 0.067 0.000 2.203 385 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 385 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 385 G C 0.070 175.003 174.900 0.055 0.000 1.012 385 G CA 0.040 45.200 45.100 0.100 0.000 0.749 385 G HN 0.326 nan 8.290 nan 0.000 0.512 386 L N 0.754 121.955 121.223 -0.037 0.000 2.296 386 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 386 L C 0.168 177.120 176.870 0.138 0.000 1.023 386 L CA -0.592 54.158 54.840 -0.151 0.000 0.812 386 L CB 1.948 43.553 42.059 -0.756 0.000 1.223 386 L HN 0.062 nan 8.230 nan 0.000 0.421 387 T N 4.263 118.968 114.554 0.251 0.000 2.770 387 T HA 0.369 4.719 4.350 -0.000 0.000 0.283 387 T C 0.034 174.999 174.700 0.442 0.000 0.988 387 T CA -0.359 61.963 62.100 0.371 0.000 0.957 387 T CB 1.470 70.477 68.868 0.231 0.000 0.930 387 T HN 0.404 nan 8.240 nan 0.000 0.443 388 I N 3.704 124.481 120.570 0.344 0.000 2.710 388 I HA 0.061 4.230 4.170 -0.000 0.000 0.286 388 I C 0.445 176.599 176.117 0.061 0.000 1.181 388 I CA -0.255 61.122 61.300 0.129 0.000 1.430 388 I CB 0.424 38.301 38.000 -0.206 0.000 1.367 388 I HN 0.483 nan 8.210 nan 0.000 0.577 389 N N 10.211 128.912 118.700 0.002 0.000 2.431 389 N HA 0.141 4.881 4.740 -0.000 0.000 0.265 389 N C -1.619 173.866 175.510 -0.041 0.000 1.184 389 N CA -2.134 50.916 53.050 -0.001 0.000 0.943 389 N CB 0.895 39.370 38.487 -0.020 0.000 1.080 389 N HN 0.394 nan 8.380 nan 0.000 0.477 390 P HA -0.181 nan 4.420 nan 0.000 0.218 390 P C 0.675 177.951 177.300 -0.040 0.000 1.146 390 P CA 1.135 64.217 63.100 -0.030 0.000 0.813 390 P CB 0.157 31.853 31.700 -0.006 0.000 0.778 391 A N 0.335 123.137 122.820 -0.030 0.000 2.015 391 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 391 A C 2.388 179.942 177.584 -0.049 0.000 1.163 391 A CA 1.578 53.597 52.037 -0.029 0.000 0.646 391 A CB -1.210 17.781 19.000 -0.016 0.000 0.806 391 A HN 0.255 nan 8.150 nan 0.000 0.448 392 A N -0.819 121.956 122.820 -0.075 0.000 2.123 392 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 392 A C 2.020 179.527 177.584 -0.129 0.000 1.152 392 A CA 0.463 52.437 52.037 -0.106 0.000 0.728 392 A CB -0.330 18.578 19.000 -0.153 0.000 0.814 392 A HN 0.331 nan 8.150 nan 0.000 0.464 393 R N 0.084 120.506 120.500 -0.130 0.000 2.117 393 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 393 R C 2.235 178.469 176.300 -0.111 0.000 1.143 393 R CA 1.463 57.470 56.100 -0.155 0.000 0.968 393 R CB -0.982 29.246 30.300 -0.121 0.000 0.863 393 R HN 0.530 nan 8.270 nan 0.000 0.444 394 A N 1.109 123.888 122.820 -0.068 0.000 2.015 394 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 394 A C 1.909 179.475 177.584 -0.029 0.000 1.163 394 A CA 1.163 53.178 52.037 -0.037 0.000 0.646 394 A CB -0.159 18.826 19.000 -0.025 0.000 0.806 394 A HN 0.227 nan 8.150 nan 0.000 0.448 395 K N -0.475 119.898 120.400 -0.045 0.000 2.365 395 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 395 K C -0.217 176.377 176.600 -0.010 0.000 1.042 395 K CA 0.007 56.278 56.287 -0.027 0.000 0.987 395 K CB -0.103 32.374 32.500 -0.038 0.000 0.779 395 K HN 0.407 nan 8.250 nan 0.000 0.484 396 L N 2.937 124.130 121.223 -0.050 0.000 2.485 396 L HA 0.144 4.484 4.340 -0.000 0.000 0.279 396 L C 0.016 176.987 176.870 0.169 0.000 1.124 396 L CA -0.042 54.786 54.840 -0.019 0.000 0.888 396 L CB -0.136 41.720 42.059 -0.339 0.000 1.217 396 L HN 0.023 nan 8.230 nan 0.000 0.464 397 I N 5.961 126.679 120.570 0.246 0.000 2.312 397 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 397 I C -1.981 174.365 176.117 0.382 0.000 1.031 397 I CA -2.003 59.449 61.300 0.254 0.000 1.293 397 I CB 0.950 39.042 38.000 0.154 0.000 1.403 397 I HN 0.287 nan 8.210 nan 0.000 0.484 398 P HA -0.010 nan 4.420 nan 0.000 0.266 398 P C 0.506 177.916 177.300 0.183 0.000 1.195 398 P CA -0.017 63.175 63.100 0.154 0.000 0.768 398 P CB 0.616 32.400 31.700 0.140 0.000 0.838 399 S N 0.173 115.900 115.700 0.046 0.000 2.603 399 S HA -0.062 4.408 4.470 -0.000 0.000 0.220 399 S C 1.013 175.571 174.600 -0.070 0.000 0.967 399 S CA 0.366 58.584 58.200 0.029 0.000 0.920 399 S CB -0.795 62.449 63.200 0.073 0.000 0.773 399 S HN 0.281 nan 8.310 nan 0.000 0.529 400 D N 2.425 122.869 120.400 0.074 0.000 2.149 400 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 400 D C 1.645 177.987 176.300 0.070 0.000 1.001 400 D CA 1.892 55.971 54.000 0.132 0.000 0.849 400 D CB -0.795 40.066 40.800 0.100 0.000 0.939 400 D HN 0.858 nan 8.370 nan 0.000 0.449 401 Y N 0.242 120.530 120.300 -0.019 0.000 2.315 401 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 401 Y C 1.871 177.703 175.900 -0.113 0.000 1.154 401 Y CA 0.690 58.766 58.100 -0.040 0.000 1.229 401 Y CB -0.830 37.612 38.460 -0.030 0.000 0.980 401 Y HN -0.033 nan 8.280 nan 0.000 0.540 402 L N -0.893 119.718 121.223 -1.020 0.000 2.456 402 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 402 L C 0.776 177.224 176.870 -0.704 0.000 1.148 402 L CA 0.775 55.031 54.840 -0.973 0.000 0.825 402 L CB -0.403 40.958 42.059 -1.163 0.000 0.937 402 L HN 0.246 nan 8.230 nan 0.000 0.450 403 F N -1.372 118.527 119.950 -0.085 0.000 2.653 403 F HA 0.160 4.687 4.527 -0.000 0.000 0.304 403 F C 0.963 176.752 175.800 -0.018 0.000 1.092 403 F CA -0.451 57.522 58.000 -0.046 0.000 1.279 403 F CB 0.051 38.968 39.000 -0.139 0.000 1.044 403 F HN -0.222 nan 8.300 nan 0.000 0.564 404 K N 2.099 122.552 120.400 0.089 0.000 2.307 404 K HA 0.191 4.511 4.320 -0.000 0.000 0.240 404 K C -0.046 176.592 176.600 0.063 0.000 1.214 404 K CA -0.076 56.259 56.287 0.080 0.000 1.149 404 K CB 0.521 33.069 32.500 0.079 0.000 1.668 404 K HN 0.065 nan 8.250 nan 0.000 0.314 405 V N 2.945 122.902 119.914 0.072 0.000 2.555 405 V HA 0.163 4.283 4.120 -0.000 0.000 0.286 405 V C -1.950 174.166 176.094 0.037 0.000 1.044 405 V CA -1.564 60.769 62.300 0.055 0.000 1.026 405 V CB 0.353 32.218 31.823 0.071 0.000 0.981 405 V HN 0.460 nan 8.190 nan 0.000 0.480 406 P HA 0.168 nan 4.420 nan 0.000 0.267 406 P C -0.101 177.207 177.300 0.015 0.000 1.200 406 P CA -0.023 63.088 63.100 0.018 0.000 0.772 406 P CB 0.426 32.133 31.700 0.012 0.000 0.855 407 E N 0.000 120.207 120.200 0.011 0.000 2.725 407 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 407 E CA 0.000 56.405 56.400 0.008 0.000 0.976 407 E CB 0.000 29.703 29.700 0.006 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440