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 3lue_1_G DATA FIRST_RESID 2 DATA SEQUENCE DDDIAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VMDSGDGVTH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTAEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LPDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMES CGIHETTFNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 3 D N 0.611 120.981 120.400 -0.051 0.000 4.137 3 D HA -0.235 4.404 4.640 -0.002 0.000 0.214 3 D C -0.323 175.842 176.300 -0.225 0.000 1.236 3 D CA 1.703 55.625 54.000 -0.130 0.000 2.360 3 D CB -0.674 40.090 40.800 -0.060 0.000 1.205 3 D HN 0.341 nan 8.370 nan 0.000 0.406 4 D N 0.982 121.309 120.400 -0.120 0.000 2.443 4 D HA 0.451 5.089 4.640 -0.002 0.000 0.221 4 D C 0.046 176.284 176.300 -0.103 0.000 1.097 4 D CA -0.192 53.757 54.000 -0.086 0.000 0.865 4 D CB 0.225 40.990 40.800 -0.058 0.000 1.034 4 D HN 0.385 nan 8.370 nan 0.000 0.511 5 I N 1.895 122.395 120.570 -0.117 0.000 7.187 5 I HA -0.092 4.077 4.170 -0.002 0.000 0.126 5 I C -0.762 175.322 176.117 -0.056 0.000 1.836 5 I CA 0.093 61.315 61.300 -0.129 0.000 2.037 5 I CB -1.469 36.440 38.000 -0.152 0.000 3.610 5 I HN 0.500 nan 8.210 nan 0.000 0.169 6 A N 4.719 127.530 122.820 -0.014 0.000 2.596 6 A HA 0.837 5.155 4.320 -0.002 0.000 0.305 6 A C -0.261 177.400 177.584 0.130 0.000 1.032 6 A CA -0.033 52.029 52.037 0.042 0.000 0.776 6 A CB 0.779 19.771 19.000 -0.014 0.000 1.253 6 A HN 2.109 nan 8.150 nan 0.000 0.402 7 A N 1.450 124.364 122.820 0.157 0.000 2.406 7 A HA 0.638 4.957 4.320 -0.002 0.000 0.243 7 A C 0.016 177.732 177.584 0.220 0.000 1.082 7 A CA -0.013 52.129 52.037 0.174 0.000 0.786 7 A CB -0.080 19.102 19.000 0.304 0.000 1.029 7 A HN 1.234 nan 8.150 nan 0.000 0.495 8 L N 1.846 123.196 121.223 0.212 0.000 2.272 8 L HA 0.392 4.731 4.340 -0.002 0.000 0.289 8 L C -0.639 176.349 176.870 0.197 0.000 1.032 8 L CA -0.839 54.174 54.840 0.287 0.000 0.810 8 L CB 1.166 43.385 42.059 0.266 0.000 1.205 8 L HN 0.381 nan 8.230 nan 0.000 0.422 9 V N 4.221 124.237 119.914 0.170 0.000 2.461 9 V HA 0.266 4.384 4.120 -0.002 0.000 0.275 9 V C 0.272 176.473 176.094 0.178 0.000 1.047 9 V CA -0.492 61.827 62.300 0.032 0.000 0.955 9 V CB 1.686 33.271 31.823 -0.398 0.000 0.988 9 V HN 0.467 nan 8.190 nan 0.000 0.471 10 V N 3.969 123.950 119.914 0.112 0.000 2.407 10 V HA 0.387 4.506 4.120 -0.002 0.000 0.291 10 V C -0.588 175.587 176.094 0.135 0.000 1.018 10 V CA -0.446 61.928 62.300 0.124 0.000 0.842 10 V CB 1.816 33.652 31.823 0.022 0.000 0.996 10 V HN 0.966 nan 8.190 nan 0.000 0.426 11 D N 4.186 124.695 120.400 0.181 0.000 2.303 11 D HA 0.289 4.928 4.640 -0.002 0.000 0.236 11 D C -0.400 175.957 176.300 0.095 0.000 1.068 11 D CA -0.341 53.747 54.000 0.147 0.000 0.830 11 D CB 0.986 41.913 40.800 0.212 0.000 1.109 11 D HN 0.449 nan 8.370 nan 0.000 0.496 12 N N 3.124 121.889 118.700 0.109 0.000 2.699 12 N HA 0.365 5.104 4.740 -0.002 0.000 0.232 12 N C -0.055 175.473 175.510 0.030 0.000 1.027 12 N CA -0.428 52.676 53.050 0.089 0.000 0.920 12 N CB 1.673 40.270 38.487 0.183 0.000 1.148 12 N HN 0.412 nan 8.380 nan 0.000 0.509 13 G N -0.004 108.785 108.800 -0.018 0.000 2.412 13 G HA2 0.220 4.179 3.960 -0.002 0.000 0.318 13 G HA3 0.220 4.179 3.960 -0.002 0.000 0.318 13 G C 0.758 175.624 174.900 -0.057 0.000 1.146 13 G CA -0.399 44.683 45.100 -0.030 0.000 0.882 13 G HN 0.303 nan 8.290 nan 0.000 0.501 14 S N 1.010 116.676 115.700 -0.055 0.000 2.370 14 S HA -0.134 4.335 4.470 -0.002 0.000 0.226 14 S C 2.307 176.868 174.600 -0.065 0.000 1.033 14 S CA 1.720 59.878 58.200 -0.070 0.000 1.011 14 S CB -0.138 63.023 63.200 -0.066 0.000 0.852 14 S HN 0.815 nan 8.310 nan 0.000 0.457 15 G N -0.422 108.344 108.800 -0.058 0.000 2.673 15 G HA2 0.319 4.278 3.960 -0.002 0.000 0.208 15 G HA3 0.319 4.278 3.960 -0.002 0.000 0.208 15 G C 0.280 175.148 174.900 -0.053 0.000 1.128 15 G CA 0.044 45.113 45.100 -0.051 0.000 0.805 15 G HN 0.215 nan 8.290 nan 0.000 0.526 16 M N 0.107 119.665 119.600 -0.069 0.000 2.501 16 M HA 0.472 4.951 4.480 -0.002 0.000 0.293 16 M C -1.500 174.693 176.300 -0.178 0.000 1.192 16 M CA -0.961 54.277 55.300 -0.103 0.000 0.886 16 M CB 1.525 34.092 32.600 -0.056 0.000 1.710 16 M HN -0.112 nan 8.290 nan 0.000 0.457 17 C N 2.950 122.019 119.300 -0.385 0.000 2.456 17 C HA 0.823 5.282 4.460 -0.002 0.000 0.325 17 C C -0.447 174.212 174.990 -0.553 0.000 1.217 17 C CA -0.890 57.827 59.018 -0.501 0.000 1.687 17 C CB 1.771 28.993 27.740 -0.864 0.000 2.270 17 C HN 0.679 nan 8.230 nan 0.000 0.499 18 K N 1.964 122.179 120.400 -0.309 0.000 2.443 18 K HA 0.833 5.152 4.320 -0.002 0.000 0.252 18 K C -1.134 175.351 176.600 -0.192 0.000 0.933 18 K CA -0.272 55.811 56.287 -0.341 0.000 0.792 18 K CB 1.815 34.110 32.500 -0.342 0.000 1.185 18 K HN 0.765 nan 8.250 nan 0.000 0.425 19 A N 1.252 123.913 122.820 -0.265 0.000 2.455 19 A HA 0.897 5.216 4.320 -0.002 0.000 0.300 19 A C -0.358 177.142 177.584 -0.140 0.000 1.040 19 A CA -0.113 51.915 52.037 -0.015 0.000 0.697 19 A CB 1.964 20.960 19.000 -0.007 0.000 1.265 19 A HN 0.862 nan 8.150 nan 0.000 0.407 20 G N 0.069 108.961 108.800 0.154 0.000 2.578 20 G HA2 0.613 4.571 3.960 -0.002 0.000 0.302 20 G HA3 0.613 4.571 3.960 -0.002 0.000 0.302 20 G C -1.891 173.126 174.900 0.195 0.000 1.243 20 G CA -0.458 44.618 45.100 -0.040 0.000 0.843 20 G HN 0.475 nan 8.290 nan 0.000 0.486 21 F N 1.234 121.380 119.950 0.327 0.000 2.495 21 F HA 0.766 5.292 4.527 -0.002 0.000 0.327 21 F C 0.863 176.769 175.800 0.175 0.000 1.103 21 F CA -1.296 56.815 58.000 0.185 0.000 0.949 21 F CB 1.738 40.799 39.000 0.101 0.000 1.142 21 F HN 0.644 nan 8.300 nan 0.000 0.457 22 A N 1.408 124.387 122.820 0.266 0.000 2.511 22 A HA 0.476 4.795 4.320 -0.002 0.000 0.242 22 A C 1.133 178.778 177.584 0.102 0.000 1.069 22 A CA 0.778 52.861 52.037 0.075 0.000 0.763 22 A CB -0.509 18.512 19.000 0.035 0.000 1.001 22 A HN 1.703 nan 8.150 nan 0.000 0.498 23 G N 1.696 110.522 108.800 0.044 0.000 2.179 23 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.220 23 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.220 23 G C -0.215 174.748 174.900 0.105 0.000 0.990 23 G CA 0.243 45.377 45.100 0.057 0.000 0.646 23 G HN 0.790 nan 8.290 nan 0.000 0.517 24 D N 0.387 120.898 120.400 0.185 0.000 2.181 24 D HA 0.459 5.097 4.640 -0.002 0.000 0.248 24 D C 0.768 177.245 176.300 0.293 0.000 1.020 24 D CA -0.662 53.482 54.000 0.239 0.000 0.891 24 D CB 1.217 42.198 40.800 0.301 0.000 1.187 24 D HN -0.039 nan 8.370 nan 0.000 0.443 25 D N 0.323 120.838 120.400 0.192 0.000 2.097 25 D HA -0.019 4.620 4.640 -0.002 0.000 0.197 25 D C 0.453 176.870 176.300 0.196 0.000 0.984 25 D CA 1.049 55.150 54.000 0.168 0.000 0.826 25 D CB 0.334 41.187 40.800 0.088 0.000 0.973 25 D HN 0.410 nan 8.370 nan 0.000 0.460 26 A N 0.359 123.193 122.820 0.023 0.000 2.469 26 A HA 0.543 4.862 4.320 -0.002 0.000 0.299 26 A C -2.580 174.475 177.584 -0.882 0.000 1.098 26 A CA -1.389 50.487 52.037 -0.269 0.000 0.737 26 A CB 1.415 20.279 19.000 -0.228 0.000 1.312 26 A HN -0.178 nan 8.150 nan 0.000 0.414 27 P HA 0.035 nan 4.420 nan 0.000 0.260 27 P C 0.035 176.822 177.300 -0.855 0.000 1.172 27 P CA 0.404 62.506 63.100 -1.664 0.000 0.760 27 P CB 0.605 31.389 31.700 -1.526 0.000 0.773 28 R N 2.496 122.609 120.500 -0.645 0.000 2.119 28 R HA 0.145 4.483 4.340 -0.002 0.000 0.222 28 R C 0.816 176.931 176.300 -0.307 0.000 1.088 28 R CA 1.015 56.873 56.100 -0.404 0.000 0.984 28 R CB 0.147 30.216 30.300 -0.384 0.000 0.884 28 R HN 0.548 nan 8.270 nan 0.000 0.447 29 A N 0.719 123.364 122.820 -0.291 0.000 2.340 29 A HA 0.514 4.833 4.320 -0.002 0.000 0.297 29 A C -0.970 176.555 177.584 -0.098 0.000 1.195 29 A CA -0.576 51.409 52.037 -0.087 0.000 0.769 29 A CB 1.309 20.358 19.000 0.082 0.000 1.163 29 A HN -0.032 nan 8.150 nan 0.000 0.472 30 V N 3.550 123.423 119.914 -0.069 0.000 2.398 30 V HA 0.752 4.870 4.120 -0.002 0.000 0.286 30 V C -0.686 175.441 176.094 0.054 0.000 1.026 30 V CA -0.280 61.941 62.300 -0.132 0.000 0.868 30 V CB 0.552 32.296 31.823 -0.132 0.000 0.982 30 V HN 0.788 nan 8.190 nan 0.000 0.443 31 F N 3.262 123.194 119.950 -0.030 0.000 2.626 31 F HA 0.790 5.316 4.527 -0.002 0.000 0.311 31 F C -3.035 172.761 175.800 -0.006 0.000 1.088 31 F CA -3.640 54.355 58.000 -0.007 0.000 0.949 31 F CB 0.859 39.872 39.000 0.023 0.000 1.322 31 F HN 0.192 nan 8.300 nan 0.000 0.461 32 P HA 0.055 nan 4.420 nan 0.000 0.261 32 P C -0.612 176.760 177.300 0.120 0.000 1.183 32 P CA 0.401 63.561 63.100 0.100 0.000 0.761 32 P CB 0.583 32.329 31.700 0.076 0.000 0.785 33 S N 4.261 119.977 115.700 0.026 0.000 2.416 33 S HA 0.577 5.046 4.470 -0.002 0.000 0.287 33 S C -0.100 174.504 174.600 0.006 0.000 1.139 33 S CA 0.082 58.294 58.200 0.020 0.000 1.058 33 S CB -0.917 62.255 63.200 -0.046 0.000 0.967 33 S HN 0.280 nan 8.310 nan 0.000 0.495 34 I N 1.305 121.674 120.570 -0.335 0.000 1.583 34 I HA -0.063 4.106 4.170 -0.002 0.000 0.312 34 I C -1.064 174.900 176.117 -0.256 0.000 3.174 34 I CA -0.551 60.490 61.300 -0.431 0.000 1.050 34 I CB -0.534 37.089 38.000 -0.629 0.000 2.555 34 I HN 0.241 nan 8.210 nan 0.000 0.693 35 V N 2.689 122.474 119.914 -0.216 0.000 2.459 35 V HA 0.892 5.011 4.120 -0.002 0.000 0.295 35 V C 0.542 176.567 176.094 -0.114 0.000 1.029 35 V CA 0.186 62.404 62.300 -0.137 0.000 0.874 35 V CB 1.736 33.487 31.823 -0.120 0.000 0.985 35 V HN 1.078 nan 8.190 nan 0.000 0.438 36 G N 3.970 112.732 108.800 -0.064 0.000 2.574 36 G HA2 0.603 4.562 3.960 -0.002 0.000 0.306 36 G HA3 0.603 4.562 3.960 -0.002 0.000 0.306 36 G C -0.857 174.036 174.900 -0.013 0.000 1.334 36 G CA -0.717 44.368 45.100 -0.025 0.000 0.954 36 G HN 0.614 nan 8.290 nan 0.000 0.500 37 R N 3.250 123.733 120.500 -0.029 0.000 2.346 37 R HA 0.539 4.878 4.340 -0.002 0.000 0.311 37 R C -1.935 174.367 176.300 0.003 0.000 0.983 37 R CA -2.337 53.738 56.100 -0.041 0.000 0.880 37 R CB 1.322 31.587 30.300 -0.058 0.000 1.100 37 R HN 0.194 nan 8.270 nan 0.000 0.453 38 P HA -0.256 nan 4.420 nan 0.000 0.218 38 P C -0.381 176.930 177.300 0.019 0.000 1.147 38 P CA 1.307 64.445 63.100 0.064 0.000 0.827 38 P CB -0.058 31.699 31.700 0.096 0.000 0.778 39 R N -1.069 119.416 120.500 -0.025 0.000 3.591 39 R HA -0.230 4.109 4.340 -0.002 0.000 0.268 39 R C -1.091 175.065 176.300 -0.241 0.000 1.102 39 R CA 0.976 57.016 56.100 -0.100 0.000 0.732 39 R CB -2.450 27.786 30.300 -0.107 0.000 1.117 39 R HN 0.460 nan 8.270 nan 0.000 0.472 40 H N -1.230 117.849 119.070 0.016 0.000 3.952 40 H HA -0.010 4.545 4.556 -0.002 0.000 0.494 40 H C -1.089 174.251 175.328 0.020 0.000 1.826 40 H CA -0.825 55.233 56.048 0.017 0.000 1.639 40 H CB 0.552 30.326 29.762 0.020 0.000 2.914 40 H HN 0.152 nan 8.280 nan 0.000 0.375 41 Q N 1.881 121.770 119.800 0.147 0.000 3.042 41 Q HA 0.059 4.397 4.340 -0.002 0.000 0.358 41 Q C 0.354 176.405 176.000 0.085 0.000 1.064 41 Q CA 1.377 57.230 55.803 0.083 0.000 1.188 41 Q CB 0.220 28.992 28.738 0.057 0.000 0.967 41 Q HN 0.657 nan 8.270 nan 0.000 0.414 42 G N 0.782 109.633 108.800 0.086 0.000 3.016 42 G HA2 0.808 4.767 3.960 -0.002 0.000 0.270 42 G HA3 0.808 4.767 3.960 -0.002 0.000 0.270 42 G C -1.274 173.684 174.900 0.098 0.000 1.352 42 G CA -0.350 44.812 45.100 0.103 0.000 1.060 42 G HN 0.730 nan 8.290 nan 0.000 0.538 43 V N 0.332 120.322 119.914 0.127 0.000 2.416 43 V HA -0.010 4.109 4.120 -0.002 0.000 0.314 43 V C -0.468 175.674 176.094 0.079 0.000 1.724 43 V CA -0.995 61.388 62.300 0.139 0.000 1.127 43 V CB 0.855 32.737 31.823 0.097 0.000 1.613 43 V HN 1.009 nan 8.190 nan 0.000 0.493 44 M N 4.910 124.552 119.600 0.069 0.000 2.238 44 M HA 0.390 4.869 4.480 -0.002 0.000 0.347 44 M C 0.031 176.348 176.300 0.028 0.000 1.173 44 M CA 0.190 55.502 55.300 0.021 0.000 1.147 44 M CB 1.406 33.993 32.600 -0.021 0.000 1.547 44 M HN 0.544 nan 8.290 nan 0.000 0.455 45 V N 4.981 124.903 119.914 0.015 0.000 2.096 45 V HA 0.392 4.511 4.120 -0.002 0.000 0.259 45 V C 0.845 176.944 176.094 0.009 0.000 1.420 45 V CA 0.456 62.764 62.300 0.014 0.000 1.336 45 V CB -0.282 31.546 31.823 0.009 0.000 1.394 45 V HN 1.040 nan 8.190 nan 0.000 0.494 46 G N 4.590 113.398 108.800 0.013 0.000 4.713 46 G HA2 0.375 4.333 3.960 -0.002 0.000 0.227 46 G HA3 0.375 4.333 3.960 -0.002 0.000 0.227 46 G C -0.636 174.276 174.900 0.020 0.000 2.776 46 G CA 0.009 45.115 45.100 0.009 0.000 0.692 46 G HN 0.563 nan 8.290 nan 0.000 0.221 47 M N -1.278 118.344 119.600 0.037 0.000 2.924 47 M HA 0.542 5.021 4.480 -0.002 0.000 0.259 47 M C -0.009 176.328 176.300 0.061 0.000 0.924 47 M CA -0.511 54.827 55.300 0.064 0.000 0.805 47 M CB 0.302 32.972 32.600 0.117 0.000 1.684 47 M HN 0.541 nan 8.290 nan 0.000 0.572 48 G N 0.726 109.559 108.800 0.054 0.000 2.683 48 G HA2 0.248 4.207 3.960 -0.002 0.000 0.260 48 G HA3 0.248 4.207 3.960 -0.002 0.000 0.260 48 G C -0.539 174.381 174.900 0.033 0.000 1.238 48 G CA -0.290 44.829 45.100 0.032 0.000 0.934 48 G HN 0.760 nan 8.290 nan 0.000 0.534 49 Q N 0.350 120.158 119.800 0.013 0.000 2.431 49 Q HA 0.072 4.411 4.340 -0.002 0.000 0.234 49 Q C -0.473 175.508 176.000 -0.031 0.000 1.203 49 Q CA 0.233 56.039 55.803 0.005 0.000 0.902 49 Q CB 0.165 28.903 28.738 0.000 0.000 1.455 49 Q HN 0.188 nan 8.270 nan 0.000 0.515 50 K N 3.446 123.818 120.400 -0.047 0.000 2.347 50 K HA 0.177 4.495 4.320 -0.002 0.000 0.262 50 K C -0.816 175.553 176.600 -0.385 0.000 1.052 50 K CA -0.333 55.838 56.287 -0.194 0.000 0.946 50 K CB 0.938 33.359 32.500 -0.131 0.000 1.220 50 K HN 0.349 nan 8.250 nan 0.000 0.450 51 D N 0.957 121.158 120.400 -0.332 0.000 2.538 51 D HA 0.008 4.647 4.640 -0.002 0.000 0.231 51 D C -0.321 175.766 176.300 -0.355 0.000 1.229 51 D CA 0.180 53.995 54.000 -0.309 0.000 0.828 51 D CB 0.629 41.354 40.800 -0.125 0.000 1.035 51 D HN 0.327 nan 8.370 nan 0.000 0.495 52 S N -0.129 115.279 115.700 -0.486 0.000 2.756 52 S HA 0.469 4.938 4.470 -0.002 0.000 0.303 52 S C -0.807 173.507 174.600 -0.478 0.000 1.135 52 S CA -0.808 57.187 58.200 -0.342 0.000 1.066 52 S CB 0.804 63.887 63.200 -0.195 0.000 1.008 52 S HN -0.115 nan 8.310 nan 0.000 0.482 53 Y N 1.753 122.025 120.300 -0.047 0.000 2.352 53 Y HA 0.673 5.222 4.550 -0.002 0.000 0.326 53 Y C 0.252 176.109 175.900 -0.072 0.000 1.166 53 Y CA -1.061 57.008 58.100 -0.051 0.000 1.182 53 Y CB 1.604 40.038 38.460 -0.043 0.000 1.216 53 Y HN 0.582 nan 8.280 nan 0.000 0.474 54 V N 2.102 122.048 119.914 0.053 0.000 2.769 54 V HA 0.749 4.867 4.120 -0.002 0.000 0.312 54 V C 0.470 176.530 176.094 -0.057 0.000 1.061 54 V CA -0.069 62.208 62.300 -0.038 0.000 0.931 54 V CB 1.258 33.047 31.823 -0.056 0.000 1.010 54 V HN 1.063 nan 8.190 nan 0.000 0.433 55 G N 4.614 113.343 108.800 -0.118 0.000 2.531 55 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.274 55 G C 0.409 175.259 174.900 -0.083 0.000 1.159 55 G CA 0.761 45.786 45.100 -0.126 0.000 0.969 55 G HN 0.948 nan 8.290 nan 0.000 0.554 56 D N 1.190 121.555 120.400 -0.059 0.000 2.249 56 D HA 0.043 4.682 4.640 -0.002 0.000 0.205 56 D C 2.002 178.278 176.300 -0.039 0.000 0.962 56 D CA 1.596 55.570 54.000 -0.043 0.000 0.860 56 D CB -0.681 40.100 40.800 -0.031 0.000 0.955 56 D HN 0.909 nan 8.370 nan 0.000 0.505 57 E N 0.331 120.511 120.200 -0.032 0.000 2.516 57 E HA 0.087 4.436 4.350 -0.002 0.000 0.199 57 E C 1.180 177.748 176.600 -0.054 0.000 1.069 57 E CA 0.629 56.999 56.400 -0.050 0.000 0.876 57 E CB -0.052 29.632 29.700 -0.026 0.000 0.843 57 E HN 0.339 nan 8.360 nan 0.000 0.530 58 A N 0.462 123.271 122.820 -0.019 0.000 2.456 58 A HA 0.080 4.399 4.320 -0.002 0.000 0.237 58 A C 1.884 179.449 177.584 -0.032 0.000 1.217 58 A CA 0.110 52.149 52.037 0.004 0.000 0.962 58 A CB 0.309 19.327 19.000 0.031 0.000 1.079 58 A HN 0.149 nan 8.150 nan 0.000 0.536 59 Q N 0.798 120.572 119.800 -0.043 0.000 2.062 59 Q HA 0.015 4.354 4.340 -0.002 0.000 0.196 59 Q C 1.117 177.097 176.000 -0.034 0.000 0.967 59 Q CA 2.074 57.853 55.803 -0.040 0.000 0.832 59 Q CB -0.202 28.512 28.738 -0.040 0.000 0.899 59 Q HN 0.402 nan 8.270 nan 0.000 0.442 60 S N 0.378 116.052 115.700 -0.043 0.000 2.859 60 S HA 0.182 4.651 4.470 -0.002 0.000 0.245 60 S C -0.074 174.490 174.600 -0.060 0.000 1.008 60 S CA 0.095 58.268 58.200 -0.045 0.000 1.089 60 S CB -0.093 63.079 63.200 -0.047 0.000 0.798 60 S HN 0.308 nan 8.310 nan 0.000 0.477 61 K N -0.087 120.282 120.400 -0.052 0.000 2.612 61 K HA 0.094 4.413 4.320 -0.002 0.000 0.177 61 K C 1.361 177.953 176.600 -0.013 0.000 1.333 61 K CA -0.171 56.088 56.287 -0.048 0.000 1.120 61 K CB 0.238 32.683 32.500 -0.092 0.000 1.121 61 K HN 0.188 nan 8.250 nan 0.000 0.556 62 R N 1.315 121.809 120.500 -0.010 0.000 2.105 62 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 62 R C 1.697 178.005 176.300 0.012 0.000 1.135 62 R CA 2.183 58.284 56.100 0.001 0.000 0.967 62 R CB -0.389 29.909 30.300 -0.005 0.000 0.861 62 R HN 0.212 nan 8.270 nan 0.000 0.442 63 G N 2.213 111.020 108.800 0.010 0.000 2.418 63 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.217 63 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.217 63 G C 1.543 176.456 174.900 0.022 0.000 1.158 63 G CA 1.009 46.119 45.100 0.017 0.000 0.771 63 G HN 0.558 nan 8.290 nan 0.000 0.545 64 I N -1.874 118.709 120.570 0.022 0.000 3.793 64 I HA 0.459 4.627 4.170 -0.002 0.000 0.315 64 I C -0.008 176.138 176.117 0.047 0.000 1.275 64 I CA -0.140 61.182 61.300 0.037 0.000 1.214 64 I CB -0.041 37.979 38.000 0.034 0.000 1.018 64 I HN -0.072 nan 8.210 nan 0.000 0.439 65 L N 0.156 121.403 121.223 0.039 0.000 2.333 65 L HA 0.524 4.863 4.340 -0.002 0.000 0.263 65 L C -0.291 176.594 176.870 0.025 0.000 1.014 65 L CA -0.670 54.197 54.840 0.045 0.000 0.820 65 L CB 2.246 44.344 42.059 0.066 0.000 1.352 65 L HN -0.148 nan 8.230 nan 0.000 0.421 66 T N 2.633 117.196 114.554 0.015 0.000 2.749 66 T HA 0.532 4.881 4.350 -0.002 0.000 0.287 66 T C -0.292 174.409 174.700 0.002 0.000 0.970 66 T CA -0.311 61.794 62.100 0.009 0.000 0.980 66 T CB 0.266 69.132 68.868 -0.004 0.000 0.924 66 T HN 0.216 nan 8.240 nan 0.000 0.456 67 L N 4.524 125.752 121.223 0.008 0.000 2.264 67 L HA 0.488 4.827 4.340 -0.002 0.000 0.289 67 L C 0.500 177.363 176.870 -0.012 0.000 1.044 67 L CA -0.603 54.213 54.840 -0.039 0.000 0.807 67 L CB 0.848 42.862 42.059 -0.074 0.000 1.192 67 L HN 0.325 nan 8.230 nan 0.000 0.425 68 K N 2.785 123.150 120.400 -0.059 0.000 2.183 68 K HA 0.454 4.772 4.320 -0.002 0.000 0.274 68 K C -0.989 175.558 176.600 -0.088 0.000 1.009 68 K CA -0.502 55.788 56.287 0.005 0.000 0.888 68 K CB 1.401 33.889 32.500 -0.021 0.000 1.078 68 K HN 0.237 nan 8.250 nan 0.000 0.459 69 Y N 2.434 122.743 120.300 0.015 0.000 2.564 69 Y HA 0.302 4.851 4.550 -0.002 0.000 0.347 69 Y C -1.592 174.372 175.900 0.108 0.000 1.284 69 Y CA -1.284 56.845 58.100 0.048 0.000 1.449 69 Y CB 0.871 39.369 38.460 0.063 0.000 1.606 69 Y HN 0.565 nan 8.280 nan 0.000 0.594 70 P HA -0.061 nan 4.420 nan 0.000 0.535 70 P C -1.205 175.946 177.300 -0.248 0.000 0.590 70 P CA -0.021 62.978 63.100 -0.168 0.000 2.509 70 P CB 0.562 32.157 31.700 -0.175 0.000 1.141 71 I N 0.868 121.315 120.570 -0.204 0.000 2.385 71 I HA 0.468 4.637 4.170 -0.002 0.000 0.294 71 I C 1.460 177.469 176.117 -0.180 0.000 0.988 71 I CA 0.377 61.552 61.300 -0.208 0.000 1.265 71 I CB 1.886 39.790 38.000 -0.160 0.000 1.388 71 I HN 0.063 nan 8.210 nan 0.000 0.480 72 E N 2.621 122.688 120.200 -0.220 0.000 3.297 72 E HA 0.070 4.419 4.350 -0.002 0.000 0.232 72 E C 0.144 176.537 176.600 -0.345 0.000 1.143 72 E CA -0.276 55.983 56.400 -0.236 0.000 1.741 72 E CB 0.417 29.976 29.700 -0.234 0.000 1.925 72 E HN 0.582 nan 8.360 nan 0.000 0.924 73 H N 1.273 120.323 119.070 -0.032 0.000 3.392 73 H HA 0.115 4.670 4.556 -0.002 0.000 0.253 73 H C 1.142 176.475 175.328 0.007 0.000 1.682 73 H CA 0.891 56.939 56.048 -0.000 0.000 1.535 73 H CB -0.007 29.766 29.762 0.019 0.000 1.823 73 H HN 0.608 nan 8.280 nan 0.000 0.576 74 G N 2.817 111.562 108.800 -0.090 0.000 2.570 74 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.266 74 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.266 74 G C 0.747 175.632 174.900 -0.026 0.000 1.112 74 G CA 0.863 45.949 45.100 -0.023 0.000 0.697 74 G HN 0.442 nan 8.290 nan 0.000 0.638 75 I N 0.360 120.862 120.570 -0.113 0.000 2.437 75 I HA 0.409 4.578 4.170 -0.002 0.000 0.298 75 I C 0.514 176.531 176.117 -0.166 0.000 0.984 75 I CA -1.347 59.929 61.300 -0.039 0.000 1.214 75 I CB 1.536 39.649 38.000 0.188 0.000 1.365 75 I HN -0.193 nan 8.210 nan 0.000 0.469 76 V N 5.283 125.084 119.914 -0.190 0.000 2.432 76 V HA 0.168 4.287 4.120 -0.002 0.000 0.271 76 V C 1.310 177.134 176.094 -0.449 0.000 1.046 76 V CA -0.012 62.003 62.300 -0.476 0.000 0.945 76 V CB 1.141 32.410 31.823 -0.924 0.000 0.992 76 V HN 1.007 nan 8.190 nan 0.000 0.471 77 T N 0.511 114.827 114.554 -0.397 0.000 3.037 77 T HA 0.100 4.449 4.350 -0.002 0.000 0.252 77 T C 0.709 175.226 174.700 -0.305 0.000 1.073 77 T CA 0.097 62.045 62.100 -0.254 0.000 1.091 77 T CB 0.100 68.870 68.868 -0.164 0.000 0.935 77 T HN 0.488 nan 8.240 nan 0.000 0.488 78 N N -0.534 117.880 118.700 -0.476 0.000 2.531 78 N HA 0.193 4.932 4.740 -0.002 0.000 0.268 78 N C -0.806 174.286 175.510 -0.697 0.000 1.023 78 N CA -0.482 52.324 53.050 -0.407 0.000 0.896 78 N CB 1.191 39.542 38.487 -0.227 0.000 1.233 78 N HN 0.300 nan 8.380 nan 0.000 0.512 79 W N 1.661 122.789 121.300 -0.286 0.000 2.476 79 W HA 0.020 4.679 4.660 -0.002 0.000 0.281 79 W C 1.327 177.536 176.519 -0.517 0.000 1.230 79 W CA 0.199 57.349 57.345 -0.324 0.000 1.287 79 W CB 0.489 29.871 29.460 -0.131 0.000 1.108 79 W HN 0.525 nan 8.180 nan 0.000 0.567 80 D N -0.599 119.578 120.400 -0.371 0.000 2.249 80 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 80 D C 1.405 176.674 176.300 -1.719 0.000 0.962 80 D CA 1.105 54.954 54.000 -0.252 0.000 0.860 80 D CB -0.637 40.284 40.800 0.202 0.000 0.955 80 D HN 0.164 nan 8.370 nan 0.000 0.505 81 D N 0.119 116.032 120.400 -7.479 0.000 2.183 81 D HA -0.059 4.580 4.640 -0.002 0.000 0.203 81 D C 1.916 175.551 176.300 -4.442 0.000 0.969 81 D CA 0.352 39.828 54.000 -24.208 0.000 0.842 81 D CB 0.062 63.816 40.800 38.256 0.000 0.957 81 D HN 0.087 nan 8.370 nan 0.000 0.484 82 M N 1.310 119.996 119.600 -1.524 0.000 2.117 82 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 82 M C 1.753 177.876 176.300 -0.295 0.000 1.065 82 M CA 1.444 56.373 55.300 -0.618 0.000 1.114 82 M CB -0.094 31.953 32.600 -0.922 0.000 1.361 82 M HN -0.101 nan 8.290 nan 0.000 0.408 83 E N -0.391 119.777 120.200 -0.054 0.000 2.085 83 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 83 E C 1.888 178.834 176.600 0.576 0.000 0.994 83 E CA 1.144 57.792 56.400 0.412 0.000 0.801 83 E CB -0.120 29.812 29.700 0.388 0.000 0.743 83 E HN 0.418 nan 8.360 nan 0.000 0.453 84 K N 0.820 121.629 120.400 0.681 0.000 2.044 84 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 84 K C 2.140 178.925 176.600 0.309 0.000 1.049 84 K CA 1.036 57.537 56.287 0.357 0.000 0.927 84 K CB -0.663 31.759 32.500 -0.130 0.000 0.713 84 K HN 0.252 nan 8.250 nan 0.000 0.443 85 I N -0.515 120.204 120.570 0.249 0.000 2.163 85 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 85 I C 2.336 178.592 176.117 0.232 0.000 1.085 85 I CA 1.198 62.597 61.300 0.165 0.000 1.347 85 I CB -0.302 37.715 38.000 0.029 0.000 1.044 85 I HN 0.195 nan 8.210 nan 0.000 0.408 86 W N 0.723 122.146 121.300 0.205 0.000 2.353 86 W HA -0.206 4.452 4.660 -0.002 0.000 0.319 86 W C 2.647 179.092 176.519 -0.124 0.000 1.207 86 W CA 1.539 58.827 57.345 -0.095 0.000 1.291 86 W CB -1.557 27.912 29.460 0.015 0.000 1.159 86 W HN 0.298 nan 8.180 nan 0.000 0.478 87 H N -1.357 117.992 119.070 0.465 0.000 2.325 87 H HA -0.321 4.234 4.556 -0.002 0.000 0.293 87 H C 2.300 177.889 175.328 0.434 0.000 1.106 87 H CA 2.785 59.210 56.048 0.627 0.000 1.247 87 H CB -0.432 29.722 29.762 0.654 0.000 1.359 87 H HN 0.123 nan 8.280 nan 0.000 0.488 88 H N -0.657 118.624 119.070 0.352 0.000 2.353 88 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 88 H C 2.130 177.414 175.328 -0.074 0.000 1.090 88 H CA 2.167 58.280 56.048 0.109 0.000 1.327 88 H CB -0.424 29.307 29.762 -0.052 0.000 1.383 88 H HN 0.362 nan 8.280 nan 0.000 0.508 89 T N 0.397 114.826 114.554 -0.208 0.000 2.597 89 T HA -0.207 4.141 4.350 -0.002 0.000 0.267 89 T C 1.619 176.099 174.700 -0.367 0.000 1.053 89 T CA 2.011 63.935 62.100 -0.294 0.000 1.165 89 T CB -0.538 68.130 68.868 -0.335 0.000 0.863 89 T HN 0.215 nan 8.240 nan 0.000 0.427 90 F N -0.003 119.815 119.950 -0.220 0.000 2.094 90 F HA 0.143 4.669 4.527 -0.002 0.000 0.291 90 F C 2.198 177.766 175.800 -0.387 0.000 1.109 90 F CA 0.401 58.157 58.000 -0.407 0.000 1.221 90 F CB -1.201 37.357 39.000 -0.736 0.000 1.014 90 F HN 0.149 nan 8.300 nan 0.000 0.473 91 Y N -0.226 120.096 120.300 0.037 0.000 2.561 91 Y HA -0.003 4.546 4.550 -0.002 0.000 0.291 91 Y C 1.484 177.363 175.900 -0.035 0.000 1.141 91 Y CA 0.916 59.013 58.100 -0.006 0.000 1.303 91 Y CB -0.815 37.625 38.460 -0.034 0.000 1.015 91 Y HN 0.205 nan 8.280 nan 0.000 0.547 92 N N -1.911 116.771 118.700 -0.030 0.000 2.430 92 N HA -0.011 4.728 4.740 -0.002 0.000 0.235 92 N C 1.191 176.536 175.510 -0.275 0.000 1.108 92 N CA 0.178 53.148 53.050 -0.133 0.000 0.834 92 N CB 0.263 38.661 38.487 -0.148 0.000 1.430 92 N HN -0.015 nan 8.380 nan 0.000 0.463 93 E N 1.102 121.039 120.200 -0.438 0.000 2.057 93 E HA 0.195 4.544 4.350 -0.002 0.000 0.190 93 E C 1.490 177.970 176.600 -0.199 0.000 0.969 93 E CA 0.746 56.941 56.400 -0.342 0.000 0.812 93 E CB 0.251 29.690 29.700 -0.435 0.000 0.777 93 E HN 0.158 nan 8.360 nan 0.000 0.455 94 L N -0.035 121.083 121.223 -0.173 0.000 2.477 94 L HA 0.194 4.533 4.340 -0.002 0.000 0.220 94 L C -0.020 176.836 176.870 -0.024 0.000 1.106 94 L CA 0.002 54.756 54.840 -0.144 0.000 0.851 94 L CB 0.150 42.106 42.059 -0.172 0.000 0.994 94 L HN 0.030 nan 8.230 nan 0.000 0.462 95 R N -0.151 120.332 120.500 -0.029 0.000 3.261 95 R HA -0.109 4.230 4.340 -0.002 0.000 0.257 95 R C -0.745 175.572 176.300 0.028 0.000 1.014 95 R CA 0.149 56.256 56.100 0.013 0.000 0.681 95 R CB -2.561 27.753 30.300 0.023 0.000 1.155 95 R HN 0.155 nan 8.270 nan 0.000 0.424 96 V N -0.246 119.656 119.914 -0.021 0.000 3.103 96 V HA 0.867 4.986 4.120 -0.002 0.000 0.318 96 V C -0.203 175.787 176.094 -0.174 0.000 1.114 96 V CA -0.318 61.943 62.300 -0.065 0.000 1.020 96 V CB 2.251 34.041 31.823 -0.055 0.000 1.085 96 V HN 0.444 nan 8.190 nan 0.000 0.446 97 A N 3.637 126.384 122.820 -0.122 0.000 2.304 97 A HA 0.744 5.063 4.320 -0.002 0.000 0.314 97 A C -2.284 175.176 177.584 -0.207 0.000 1.187 97 A CA -1.456 50.496 52.037 -0.142 0.000 0.810 97 A CB 1.402 20.399 19.000 -0.006 0.000 1.183 97 A HN 0.635 nan 8.150 nan 0.000 0.487 98 P HA -0.143 nan 4.420 nan 0.000 0.218 98 P C 1.023 178.162 177.300 -0.268 0.000 1.149 98 P CA 1.159 63.915 63.100 -0.573 0.000 0.817 98 P CB 0.315 31.569 31.700 -0.742 0.000 0.785 99 E N 0.111 120.230 120.200 -0.134 0.000 2.512 99 E HA -0.093 4.256 4.350 -0.002 0.000 0.195 99 E C 0.576 177.111 176.600 -0.108 0.000 1.083 99 E CA 0.801 57.148 56.400 -0.088 0.000 0.873 99 E CB -0.437 29.244 29.700 -0.033 0.000 0.897 99 E HN 0.405 nan 8.360 nan 0.000 0.514 100 E N -0.130 119.985 120.200 -0.142 0.000 2.606 100 E HA 0.152 4.501 4.350 -0.002 0.000 0.224 100 E C -0.233 176.068 176.600 -0.499 0.000 0.930 100 E CA -0.105 56.136 56.400 -0.264 0.000 1.125 100 E CB 0.570 30.121 29.700 -0.249 0.000 1.123 100 E HN 0.243 nan 8.360 nan 0.000 0.522 101 H N 1.105 120.047 119.070 -0.213 0.000 2.667 101 H HA 0.260 4.815 4.556 -0.002 0.000 0.353 101 H C -2.565 172.585 175.328 -0.297 0.000 1.072 101 H CA -2.047 53.867 56.048 -0.224 0.000 1.214 101 H CB 2.019 31.670 29.762 -0.185 0.000 1.600 101 H HN -0.034 nan 8.280 nan 0.000 0.527 102 P HA 0.044 nan 4.420 nan 0.000 0.275 102 P C -0.212 176.871 177.300 -0.362 0.000 1.228 102 P CA -0.392 62.366 63.100 -0.570 0.000 0.786 102 P CB 1.515 32.526 31.700 -1.148 0.000 0.927 103 V N 1.169 120.901 119.914 -0.304 0.000 2.555 103 V HA 0.555 4.674 4.120 -0.002 0.000 0.302 103 V C -0.413 175.796 176.094 0.192 0.000 1.038 103 V CA -1.154 61.119 62.300 -0.046 0.000 0.887 103 V CB 1.503 33.283 31.823 -0.072 0.000 0.991 103 V HN 0.415 nan 8.190 nan 0.000 0.434 104 L N 5.409 126.801 121.223 0.282 0.000 2.265 104 L HA 0.626 4.965 4.340 -0.002 0.000 0.289 104 L C -0.748 176.200 176.870 0.129 0.000 1.033 104 L CA -0.290 54.754 54.840 0.340 0.000 0.814 104 L CB 0.875 43.066 42.059 0.219 0.000 1.203 104 L HN 0.728 nan 8.230 nan 0.000 0.423 105 L N 4.488 125.761 121.223 0.084 0.000 2.309 105 L HA 0.551 4.890 4.340 -0.002 0.000 0.282 105 L C 0.552 177.452 176.870 0.050 0.000 1.036 105 L CA -0.653 54.197 54.840 0.016 0.000 0.806 105 L CB 1.808 43.827 42.059 -0.067 0.000 1.220 105 L HN 0.643 nan 8.230 nan 0.000 0.429 106 T N -0.531 114.061 114.554 0.065 0.000 2.881 106 T HA 0.623 4.972 4.350 -0.002 0.000 0.278 106 T C -0.415 174.328 174.700 0.071 0.000 0.982 106 T CA -0.763 61.367 62.100 0.050 0.000 0.989 106 T CB 1.773 70.665 68.868 0.039 0.000 1.058 106 T HN 0.736 nan 8.240 nan 0.000 0.529 107 E N -0.433 119.793 120.200 0.043 0.000 2.408 107 E HA 0.630 4.979 4.350 -0.002 0.000 0.275 107 E C -0.987 175.645 176.600 0.054 0.000 0.935 107 E CA -1.613 54.825 56.400 0.063 0.000 0.775 107 E CB 1.378 31.108 29.700 0.050 0.000 1.277 107 E HN 0.841 nan 8.360 nan 0.000 0.455 108 A N 2.173 125.043 122.820 0.084 0.000 2.498 108 A HA 0.339 4.657 4.320 -0.002 0.000 0.239 108 A C -2.151 175.522 177.584 0.148 0.000 1.068 108 A CA -0.969 51.131 52.037 0.106 0.000 0.766 108 A CB -0.633 18.441 19.000 0.123 0.000 1.003 108 A HN 0.468 nan 8.150 nan 0.000 0.497 109 P HA 0.121 nan 4.420 nan 0.000 0.263 109 P C 0.268 177.831 177.300 0.438 0.000 1.175 109 P CA 0.444 63.998 63.100 0.756 0.000 0.761 109 P CB 0.117 32.858 31.700 1.734 0.000 0.794 110 L N -1.375 120.240 121.223 0.654 0.000 4.001 110 L HA -0.284 4.055 4.340 -0.002 0.000 0.413 110 L C 0.582 177.497 176.870 0.076 0.000 1.185 110 L CA 0.031 54.915 54.840 0.074 0.000 0.963 110 L CB -1.756 40.182 42.059 -0.202 0.000 1.976 110 L HN 0.506 nan 8.230 nan 0.000 0.939 111 N N 1.549 120.324 118.700 0.124 0.000 2.447 111 N HA 0.188 4.927 4.740 -0.002 0.000 0.263 111 N C -2.146 173.422 175.510 0.097 0.000 1.226 111 N CA -1.079 52.041 53.050 0.116 0.000 0.906 111 N CB 0.675 39.237 38.487 0.124 0.000 1.060 111 N HN -0.056 nan 8.380 nan 0.000 0.468 112 P HA -0.069 nan 4.420 nan 0.000 0.264 112 P C 0.586 177.943 177.300 0.096 0.000 1.179 112 P CA -0.023 63.127 63.100 0.083 0.000 0.763 112 P CB 0.508 32.270 31.700 0.104 0.000 0.806 113 K N 3.074 123.502 120.400 0.047 0.000 2.032 113 K HA -0.254 4.065 4.320 -0.002 0.000 0.218 113 K C 1.813 178.514 176.600 0.167 0.000 1.054 113 K CA 2.479 58.791 56.287 0.042 0.000 0.941 113 K CB -1.329 31.137 32.500 -0.055 0.000 0.720 113 K HN 0.543 nan 8.250 nan 0.000 0.449 114 A N 1.399 124.294 122.820 0.124 0.000 2.067 114 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 114 A C 1.820 179.466 177.584 0.103 0.000 1.158 114 A CA 1.546 53.648 52.037 0.109 0.000 0.661 114 A CB -0.455 18.592 19.000 0.079 0.000 0.801 114 A HN 0.359 nan 8.150 nan 0.000 0.452 115 N N -0.059 118.749 118.700 0.180 0.000 2.135 115 N HA -0.073 4.666 4.740 -0.002 0.000 0.186 115 N C 1.789 177.430 175.510 0.218 0.000 1.027 115 N CA 1.354 54.575 53.050 0.284 0.000 0.849 115 N CB -0.320 38.388 38.487 0.368 0.000 1.002 115 N HN 0.479 nan 8.380 nan 0.000 0.425 116 R N 0.923 121.537 120.500 0.191 0.000 2.091 116 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 116 R C 1.830 178.188 176.300 0.096 0.000 1.136 116 R CA 1.355 57.548 56.100 0.154 0.000 0.959 116 R CB -0.220 30.189 30.300 0.182 0.000 0.856 116 R HN 0.472 nan 8.270 nan 0.000 0.437 117 E N 0.422 120.679 120.200 0.095 0.000 2.047 117 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 117 E C 1.955 178.539 176.600 -0.027 0.000 0.987 117 E CA 0.956 57.377 56.400 0.035 0.000 0.799 117 E CB -0.048 29.681 29.700 0.049 0.000 0.752 117 E HN 0.183 nan 8.360 nan 0.000 0.449 118 K N 1.178 121.492 120.400 -0.142 0.000 2.147 118 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 118 K C 2.355 178.791 176.600 -0.274 0.000 1.049 118 K CA 1.394 57.457 56.287 -0.373 0.000 0.936 118 K CB -0.052 31.868 32.500 -0.966 0.000 0.722 118 K HN 0.164 nan 8.250 nan 0.000 0.446 119 M N -1.360 118.206 119.600 -0.057 0.000 2.419 119 M HA -0.016 4.463 4.480 -0.002 0.000 0.264 119 M C 1.267 177.554 176.300 -0.021 0.000 1.082 119 M CA 1.451 56.827 55.300 0.127 0.000 1.119 119 M CB -0.130 32.663 32.600 0.322 0.000 1.398 119 M HN -0.152 nan 8.290 nan 0.000 0.453 120 T N 0.949 115.481 114.554 -0.035 0.000 2.737 120 T HA -0.178 4.171 4.350 -0.002 0.000 0.265 120 T C 1.631 176.243 174.700 -0.147 0.000 1.038 120 T CA 1.957 64.014 62.100 -0.072 0.000 1.144 120 T CB -0.276 68.637 68.868 0.075 0.000 0.866 120 T HN 0.534 nan 8.240 nan 0.000 0.434 121 Q N 0.922 120.702 119.800 -0.034 0.000 1.943 121 Q HA -0.159 4.179 4.340 -0.002 0.000 0.213 121 Q C 2.136 178.106 176.000 -0.050 0.000 1.017 121 Q CA 1.987 57.793 55.803 0.005 0.000 0.874 121 Q CB -0.673 28.070 28.738 0.010 0.000 0.960 121 Q HN 0.533 nan 8.270 nan 0.000 0.417 122 I N -0.342 120.215 120.570 -0.021 0.000 2.118 122 I HA -0.368 3.801 4.170 -0.002 0.000 0.241 122 I C 2.437 178.576 176.117 0.036 0.000 1.070 122 I CA 1.394 62.724 61.300 0.049 0.000 1.327 122 I CB -0.357 37.800 38.000 0.263 0.000 1.034 122 I HN 0.448 nan 8.210 nan 0.000 0.405 123 M N -0.558 119.029 119.600 -0.022 0.000 2.082 123 M HA -0.235 4.244 4.480 -0.002 0.000 0.258 123 M C 2.419 178.553 176.300 -0.277 0.000 1.069 123 M CA 2.138 57.361 55.300 -0.128 0.000 1.102 123 M CB -1.026 31.323 32.600 -0.418 0.000 1.336 123 M HN 0.154 nan 8.290 nan 0.000 0.404 124 F N 0.427 120.233 119.950 -0.241 0.000 2.118 124 F HA -0.084 4.442 4.527 -0.002 0.000 0.293 124 F C 2.478 178.186 175.800 -0.155 0.000 1.102 124 F CA 1.163 58.978 58.000 -0.309 0.000 1.247 124 F CB -0.691 37.831 39.000 -0.798 0.000 1.017 124 F HN 0.243 nan 8.300 nan 0.000 0.475 125 E N -0.864 119.375 120.200 0.066 0.000 2.076 125 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 125 E C 2.017 178.617 176.600 0.000 0.000 0.979 125 E CA 1.667 58.112 56.400 0.076 0.000 0.807 125 E CB -0.251 29.509 29.700 0.100 0.000 0.761 125 E HN 0.269 nan 8.360 nan 0.000 0.454 126 T N 0.132 114.635 114.554 -0.085 0.000 2.937 126 T HA 0.006 4.355 4.350 -0.002 0.000 0.260 126 T C 1.071 175.539 174.700 -0.386 0.000 1.051 126 T CA 0.725 62.671 62.100 -0.256 0.000 1.141 126 T CB -0.038 68.606 68.868 -0.373 0.000 0.879 126 T HN 0.033 nan 8.240 nan 0.000 0.459 127 F N 0.929 120.907 119.950 0.048 0.000 2.704 127 F HA 0.386 4.912 4.527 -0.002 0.000 0.304 127 F C 0.827 176.584 175.800 -0.073 0.000 1.094 127 F CA -1.030 56.965 58.000 -0.007 0.000 1.275 127 F CB -0.607 38.339 39.000 -0.090 0.000 1.073 127 F HN 0.039 nan 8.300 nan 0.000 0.586 128 N N 1.238 119.992 118.700 0.090 0.000 2.641 128 N HA -0.191 4.548 4.740 -0.002 0.000 0.267 128 N C -0.957 174.573 175.510 0.032 0.000 1.087 128 N CA 0.745 53.843 53.050 0.079 0.000 0.731 128 N CB -0.817 37.708 38.487 0.063 0.000 0.886 128 N HN 0.084 nan 8.380 nan 0.000 0.547 129 T N 2.064 116.624 114.554 0.009 0.000 2.806 129 T HA 0.304 4.653 4.350 -0.002 0.000 0.290 129 T C -1.285 173.433 174.700 0.030 0.000 0.966 129 T CA -1.230 60.798 62.100 -0.121 0.000 1.060 129 T CB 1.606 70.241 68.868 -0.388 0.000 0.927 129 T HN 0.112 nan 8.240 nan 0.000 0.485 130 P HA 0.046 nan 4.420 nan 0.000 0.216 130 P C 0.076 177.387 177.300 0.018 0.000 1.150 130 P CA 0.856 63.931 63.100 -0.043 0.000 0.837 130 P CB 0.260 31.871 31.700 -0.149 0.000 0.786 131 A N -2.077 120.696 122.820 -0.077 0.000 2.586 131 A HA 0.748 5.067 4.320 -0.002 0.000 0.291 131 A C -1.463 175.972 177.584 -0.249 0.000 1.062 131 A CA -0.533 51.456 52.037 -0.079 0.000 0.666 131 A CB 0.762 19.487 19.000 -0.458 0.000 1.281 131 A HN 0.039 nan 8.150 nan 0.000 0.421 132 M N -0.322 119.316 119.600 0.064 0.000 2.603 132 M HA 0.852 5.331 4.480 -0.002 0.000 0.275 132 M C -1.592 175.089 176.300 0.634 0.000 1.226 132 M CA -0.482 54.911 55.300 0.155 0.000 0.870 132 M CB 1.258 33.708 32.600 -0.251 0.000 1.716 132 M HN 1.251 nan 8.290 nan 0.000 0.482 133 Y N 0.362 120.984 120.300 0.537 0.000 2.562 133 Y HA 0.847 5.396 4.550 -0.002 0.000 0.345 133 Y C -1.908 174.119 175.900 0.212 0.000 1.045 133 Y CA -0.943 57.385 58.100 0.380 0.000 1.028 133 Y CB 2.317 41.046 38.460 0.447 0.000 1.297 133 Y HN 0.750 nan 8.280 nan 0.000 0.463 134 V N 4.459 124.164 119.914 -0.348 0.000 2.349 134 V HA 0.781 4.900 4.120 -0.002 0.000 0.284 134 V C -0.389 175.509 176.094 -0.326 0.000 1.014 134 V CA -0.619 61.554 62.300 -0.211 0.000 0.826 134 V CB 0.842 32.562 31.823 -0.172 0.000 1.009 134 V HN 0.884 nan 8.190 nan 0.000 0.431 135 A N 5.427 128.220 122.820 -0.045 0.000 2.312 135 A HA 0.843 5.162 4.320 -0.002 0.000 0.326 135 A C -0.232 177.308 177.584 -0.072 0.000 1.172 135 A CA -0.637 51.397 52.037 -0.005 0.000 0.821 135 A CB 0.604 19.697 19.000 0.155 0.000 1.166 135 A HN 0.789 nan 8.150 nan 0.000 0.493 136 I N 1.663 122.144 120.570 -0.149 0.000 2.752 136 I HA -0.080 4.089 4.170 -0.002 0.000 0.287 136 I C 1.477 177.561 176.117 -0.054 0.000 1.188 136 I CA 0.291 61.507 61.300 -0.140 0.000 1.427 136 I CB 0.849 38.681 38.000 -0.280 0.000 1.365 136 I HN 0.888 nan 8.210 nan 0.000 0.585 137 Q N 4.300 124.091 119.800 -0.014 0.000 2.079 137 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 137 Q C 2.210 178.220 176.000 0.017 0.000 0.974 137 Q CA 1.688 57.498 55.803 0.012 0.000 0.840 137 Q CB -0.169 28.587 28.738 0.031 0.000 0.898 137 Q HN 0.890 nan 8.270 nan 0.000 0.430 138 A N 0.414 123.245 122.820 0.019 0.000 1.972 138 A HA -0.134 4.184 4.320 -0.002 0.000 0.219 138 A C 2.300 179.903 177.584 0.033 0.000 1.169 138 A CA 1.228 53.283 52.037 0.030 0.000 0.635 138 A CB -0.627 18.398 19.000 0.042 0.000 0.810 138 A HN 0.227 nan 8.150 nan 0.000 0.446 139 V N -0.443 119.490 119.914 0.031 0.000 2.626 139 V HA -0.189 3.930 4.120 -0.002 0.000 0.252 139 V C 2.298 178.437 176.094 0.076 0.000 1.067 139 V CA 1.684 64.026 62.300 0.069 0.000 1.081 139 V CB -0.576 31.314 31.823 0.112 0.000 0.686 139 V HN 0.489 nan 8.190 nan 0.000 0.468 140 L N -0.716 120.532 121.223 0.040 0.000 2.209 140 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 140 L C 2.516 179.410 176.870 0.041 0.000 1.094 140 L CA 1.336 56.188 54.840 0.019 0.000 0.790 140 L CB -1.024 41.007 42.059 -0.048 0.000 0.932 140 L HN 0.177 nan 8.230 nan 0.000 0.447 141 S N 0.045 115.769 115.700 0.040 0.000 2.365 141 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 141 S C 1.947 176.573 174.600 0.043 0.000 1.039 141 S CA 1.555 59.781 58.200 0.044 0.000 1.033 141 S CB -0.499 62.723 63.200 0.037 0.000 0.887 141 S HN 0.285 nan 8.310 nan 0.000 0.447 142 L N 0.160 121.408 121.223 0.042 0.000 2.017 142 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 142 L C 2.090 178.958 176.870 -0.004 0.000 1.073 142 L CA 1.708 56.558 54.840 0.017 0.000 0.745 142 L CB -0.715 41.352 42.059 0.014 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 Y N -0.048 120.220 120.300 -0.053 0.000 2.165 143 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 143 Y C 2.386 178.245 175.900 -0.068 0.000 1.155 143 Y CA 1.585 59.637 58.100 -0.079 0.000 1.164 143 Y CB -0.546 37.851 38.460 -0.106 0.000 0.978 143 Y HN 0.269 nan 8.280 nan 0.000 0.513 144 A N -0.595 122.318 122.820 0.155 0.000 2.121 144 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 144 A C 1.496 179.107 177.584 0.045 0.000 1.154 144 A CA 0.895 52.989 52.037 0.095 0.000 0.679 144 A CB -1.003 18.036 19.000 0.066 0.000 0.795 144 A HN 0.425 nan 8.150 nan 0.000 0.458 145 S N -1.540 114.167 115.700 0.011 0.000 2.693 145 S HA 0.498 4.967 4.470 -0.002 0.000 0.276 145 S C 0.824 175.398 174.600 -0.044 0.000 1.192 145 S CA -0.079 58.116 58.200 -0.008 0.000 0.994 145 S CB 1.257 64.451 63.200 -0.009 0.000 1.012 145 S HN 0.602 nan 8.310 nan 0.000 0.550 146 G N 0.095 108.885 108.800 -0.016 0.000 3.471 146 G HA2 0.351 4.310 3.960 -0.002 0.000 0.254 146 G HA3 0.351 4.310 3.960 -0.002 0.000 0.254 146 G C 0.096 174.973 174.900 -0.038 0.000 1.199 146 G CA -0.466 44.619 45.100 -0.024 0.000 1.683 146 G HN 0.775 nan 8.290 nan 0.000 0.625 147 R N -1.311 119.153 120.500 -0.060 0.000 2.739 147 R HA 0.492 4.831 4.340 -0.002 0.000 0.271 147 R C 0.620 176.854 176.300 -0.111 0.000 1.010 147 R CA -0.238 55.825 56.100 -0.061 0.000 0.897 147 R CB 1.053 31.333 30.300 -0.034 0.000 1.236 147 R HN 0.085 nan 8.270 nan 0.000 0.466 148 T N -2.561 111.934 114.554 -0.097 0.000 2.966 148 T HA 0.221 4.570 4.350 -0.002 0.000 0.254 148 T C 0.027 174.682 174.700 -0.075 0.000 0.961 148 T CA 0.013 62.030 62.100 -0.138 0.000 0.915 148 T CB 0.540 69.326 68.868 -0.137 0.000 1.186 148 T HN 0.510 nan 8.240 nan 0.000 0.505 149 T N 0.878 115.425 114.554 -0.012 0.000 2.893 149 T HA 0.773 5.122 4.350 -0.002 0.000 0.291 149 T C 0.005 174.721 174.700 0.027 0.000 1.028 149 T CA -0.303 61.828 62.100 0.051 0.000 0.995 149 T CB 1.893 70.829 68.868 0.113 0.000 1.051 149 T HN 0.713 nan 8.240 nan 0.000 0.470 150 G N 0.673 109.489 108.800 0.026 0.000 2.356 150 G HA2 0.428 4.387 3.960 -0.002 0.000 0.288 150 G HA3 0.428 4.387 3.960 -0.002 0.000 0.288 150 G C -2.227 172.669 174.900 -0.006 0.000 1.302 150 G CA -0.654 44.450 45.100 0.007 0.000 0.887 150 G HN 0.983 nan 8.290 nan 0.000 0.521 151 I N -0.381 120.179 120.570 -0.015 0.000 2.656 151 I HA 0.722 4.891 4.170 -0.002 0.000 0.292 151 I C -1.001 175.114 176.117 -0.003 0.000 1.144 151 I CA -1.028 60.260 61.300 -0.020 0.000 1.038 151 I CB 2.051 40.016 38.000 -0.059 0.000 1.244 151 I HN 0.513 nan 8.210 nan 0.000 0.420 152 V N 7.433 127.353 119.914 0.010 0.000 2.630 152 V HA 0.542 4.660 4.120 -0.002 0.000 0.305 152 V C -0.131 175.981 176.094 0.029 0.000 1.046 152 V CA -0.655 61.658 62.300 0.021 0.000 0.934 152 V CB 1.789 33.628 31.823 0.026 0.000 1.003 152 V HN 0.680 nan 8.190 nan 0.000 0.451 153 M N 4.494 124.113 119.600 0.032 0.000 2.046 153 M HA 0.407 4.885 4.480 -0.002 0.000 0.309 153 M C -1.261 175.061 176.300 0.037 0.000 0.935 153 M CA -0.243 55.079 55.300 0.036 0.000 0.915 153 M CB 0.959 33.579 32.600 0.033 0.000 1.474 153 M HN 0.772 nan 8.290 nan 0.000 0.415 154 D N 2.829 123.261 120.400 0.053 0.000 2.349 154 D HA 0.297 4.936 4.640 -0.002 0.000 0.232 154 D C -1.453 174.874 176.300 0.046 0.000 1.071 154 D CA 0.244 54.274 54.000 0.049 0.000 0.832 154 D CB 1.325 42.163 40.800 0.062 0.000 1.086 154 D HN 0.528 nan 8.370 nan 0.000 0.504 155 S N 2.360 118.072 115.700 0.020 0.000 2.733 155 S HA 0.607 5.076 4.470 -0.002 0.000 0.307 155 S C 0.289 174.889 174.600 -0.001 0.000 1.127 155 S CA -0.581 57.624 58.200 0.009 0.000 1.097 155 S CB 0.954 64.148 63.200 -0.010 0.000 1.003 155 S HN 0.577 nan 8.310 nan 0.000 0.477 156 G N 2.615 111.426 108.800 0.018 0.000 3.329 156 G HA2 0.208 4.167 3.960 -0.002 0.000 0.180 156 G HA3 0.208 4.167 3.960 -0.002 0.000 0.180 156 G C 0.265 175.166 174.900 0.003 0.000 1.640 156 G CA 0.115 45.221 45.100 0.010 0.000 1.018 156 G HN 0.624 nan 8.290 nan 0.000 0.581 157 D N -2.234 118.170 120.400 0.007 0.000 2.431 157 D HA 0.171 4.810 4.640 -0.002 0.000 0.227 157 D C 2.094 178.399 176.300 0.009 0.000 1.030 157 D CA 0.956 54.949 54.000 -0.013 0.000 0.897 157 D CB 0.298 41.072 40.800 -0.044 0.000 1.058 157 D HN 0.376 nan 8.370 nan 0.000 0.500 158 G N -0.298 108.538 108.800 0.060 0.000 2.848 158 G HA2 0.353 4.312 3.960 -0.002 0.000 0.213 158 G HA3 0.353 4.312 3.960 -0.002 0.000 0.213 158 G C -0.048 174.993 174.900 0.234 0.000 1.101 158 G CA 0.091 45.312 45.100 0.203 0.000 0.778 158 G HN 0.195 nan 8.290 nan 0.000 0.536 159 V N -0.490 119.494 119.914 0.117 0.000 3.232 159 V HA 0.752 4.871 4.120 -0.002 0.000 0.303 159 V C -1.434 174.686 176.094 0.044 0.000 1.311 159 V CA -0.426 61.909 62.300 0.059 0.000 1.061 159 V CB 2.377 34.247 31.823 0.080 0.000 1.085 159 V HN 0.028 nan 8.190 nan 0.000 0.447 160 T N 2.401 116.939 114.554 -0.027 0.000 2.886 160 T HA 0.756 5.105 4.350 -0.002 0.000 0.292 160 T C -1.618 173.034 174.700 -0.080 0.000 1.012 160 T CA -0.295 61.797 62.100 -0.013 0.000 0.982 160 T CB 1.191 70.028 68.868 -0.051 0.000 1.018 160 T HN 0.799 nan 8.240 nan 0.000 0.451 161 H N 0.438 119.504 119.070 -0.006 0.000 2.895 161 H HA 0.601 5.156 4.556 -0.002 0.000 0.373 161 H C -0.256 175.072 175.328 -0.001 0.000 1.174 161 H CA -0.671 55.376 56.048 -0.001 0.000 1.144 161 H CB 1.603 31.375 29.762 0.017 0.000 1.793 161 H HN 0.642 nan 8.280 nan 0.000 0.551 162 T N -0.054 114.580 114.554 0.132 0.000 2.771 162 T HA 0.616 4.965 4.350 -0.002 0.000 0.281 162 T C -0.666 174.078 174.700 0.073 0.000 0.982 162 T CA -0.794 61.346 62.100 0.066 0.000 0.978 162 T CB 0.698 69.576 68.868 0.017 0.000 0.930 162 T HN 0.250 nan 8.240 nan 0.000 0.447 163 V N 5.509 125.452 119.914 0.048 0.000 2.409 163 V HA 0.430 4.549 4.120 -0.002 0.000 0.290 163 V C -2.539 173.556 176.094 0.002 0.000 1.017 163 V CA -2.157 60.167 62.300 0.040 0.000 0.841 163 V CB 1.749 33.608 31.823 0.060 0.000 1.003 163 V HN 0.773 nan 8.190 nan 0.000 0.426 164 P HA 0.463 nan 4.420 nan 0.000 0.281 164 P C -0.770 176.538 177.300 0.013 0.000 1.252 164 P CA -0.092 62.988 63.100 -0.033 0.000 0.778 164 P CB 0.767 32.418 31.700 -0.081 0.000 0.895 165 I N 3.961 124.553 120.570 0.037 0.000 2.418 165 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 165 I C -0.753 175.448 176.117 0.140 0.000 1.008 165 I CA -0.936 60.404 61.300 0.068 0.000 1.104 165 I CB 1.296 39.305 38.000 0.015 0.000 1.264 165 I HN 0.293 nan 8.210 nan 0.000 0.438 166 Y N 6.527 126.853 120.300 0.042 0.000 2.356 166 Y HA 0.322 4.872 4.550 -0.001 0.000 0.334 166 Y C 0.377 176.340 175.900 0.106 0.000 0.958 166 Y CA -1.278 56.856 58.100 0.057 0.000 1.196 166 Y CB 0.486 38.987 38.460 0.068 0.000 1.137 166 Y HN 0.623 nan 8.280 nan 0.000 0.485 167 E N 4.442 124.581 120.200 -0.102 0.000 2.389 167 E HA -0.220 4.129 4.350 -0.002 0.000 0.243 167 E C 1.003 177.444 176.600 -0.265 0.000 1.154 167 E CA 1.288 57.556 56.400 -0.219 0.000 0.723 167 E CB -1.515 27.921 29.700 -0.440 0.000 1.261 167 E HN 1.265 nan 8.360 nan 0.000 0.390 168 G N -0.870 107.739 108.800 -0.318 0.000 2.143 168 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.249 168 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.249 168 G C -0.338 174.200 174.900 -0.603 0.000 0.981 168 G CA 0.431 45.203 45.100 -0.546 0.000 0.665 168 G HN 0.238 nan 8.290 nan 0.000 0.528 169 Y N 0.325 120.589 120.300 -0.059 0.000 2.346 169 Y HA 0.677 5.227 4.550 -0.001 0.000 0.332 169 Y C 0.501 176.401 175.900 -0.001 0.000 0.985 169 Y CA -0.694 57.391 58.100 -0.025 0.000 1.112 169 Y CB 1.697 40.128 38.460 -0.049 0.000 1.170 169 Y HN 0.503 nan 8.280 nan 0.000 0.447 170 A N 4.087 126.966 122.820 0.099 0.000 2.425 170 A HA 0.522 4.841 4.320 -0.002 0.000 0.249 170 A C -0.452 177.152 177.584 0.032 0.000 1.084 170 A CA -0.375 51.692 52.037 0.050 0.000 0.781 170 A CB 0.138 19.156 19.000 0.030 0.000 1.019 170 A HN 0.831 nan 8.150 nan 0.000 0.490 171 L N 4.095 125.331 121.223 0.021 0.000 2.314 171 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 171 L C -1.751 175.084 176.870 -0.057 0.000 1.068 171 L CA -1.556 53.307 54.840 0.039 0.000 0.894 171 L CB 1.222 43.308 42.059 0.046 0.000 1.275 171 L HN 0.548 nan 8.230 nan 0.000 0.432 172 P HA -0.226 nan 4.420 nan 0.000 0.216 172 P C 1.458 178.794 177.300 0.061 0.000 1.150 172 P CA 1.346 64.447 63.100 0.003 0.000 0.843 172 P CB -0.070 31.596 31.700 -0.056 0.000 0.787 173 H N -0.616 118.456 119.070 0.004 0.000 2.422 173 H HA 0.058 4.614 4.556 -0.001 0.000 0.298 173 H C 1.394 176.733 175.328 0.017 0.000 1.098 173 H CA 1.714 57.770 56.048 0.013 0.000 1.315 173 H CB -1.104 28.657 29.762 -0.001 0.000 1.382 173 H HN 0.097 nan 8.280 nan 0.000 0.523 174 A N 1.263 123.697 122.820 -0.644 0.000 2.308 174 A HA 0.299 4.618 4.320 -0.002 0.000 0.217 174 A C 1.111 178.594 177.584 -0.168 0.000 1.216 174 A CA -0.495 51.309 52.037 -0.389 0.000 0.864 174 A CB -0.205 18.499 19.000 -0.494 0.000 0.902 174 A HN 0.239 nan 8.150 nan 0.000 0.499 175 I N 0.968 121.491 120.570 -0.077 0.000 2.588 175 I HA 0.197 4.366 4.170 -0.002 0.000 0.283 175 I C -0.464 175.703 176.117 0.084 0.000 1.119 175 I CA 0.360 61.694 61.300 0.056 0.000 1.419 175 I CB 0.960 39.052 38.000 0.152 0.000 1.394 175 I HN 0.143 nan 8.210 nan 0.000 0.562 176 L N 6.457 127.740 121.223 0.100 0.000 2.408 176 L HA 0.558 4.897 4.340 -0.002 0.000 0.268 176 L C -0.445 176.395 176.870 -0.050 0.000 0.986 176 L CA -0.782 54.073 54.840 0.025 0.000 0.820 176 L CB 2.275 44.325 42.059 -0.015 0.000 1.303 176 L HN 0.560 nan 8.230 nan 0.000 0.411 177 R N 3.248 123.626 120.500 -0.204 0.000 2.562 177 R HA 0.793 5.132 4.340 -0.002 0.000 0.298 177 R C -2.018 174.100 176.300 -0.304 0.000 0.961 177 R CA -0.475 55.295 56.100 -0.551 0.000 0.881 177 R CB 1.691 31.687 30.300 -0.505 0.000 1.159 177 R HN 0.628 nan 8.270 nan 0.000 0.450 178 L N 3.321 124.364 121.223 -0.300 0.000 2.406 178 L HA 0.399 4.738 4.340 -0.002 0.000 0.272 178 L C -1.235 175.536 176.870 -0.165 0.000 0.980 178 L CA -0.710 54.020 54.840 -0.183 0.000 0.831 178 L CB 2.221 44.194 42.059 -0.145 0.000 1.253 178 L HN 0.772 nan 8.230 nan 0.000 0.406 179 D N 5.381 125.689 120.400 -0.153 0.000 2.639 179 D HA 0.436 5.075 4.640 -0.002 0.000 0.233 179 D C -1.065 175.158 176.300 -0.127 0.000 1.161 179 D CA 0.208 54.108 54.000 -0.166 0.000 1.003 179 D CB 0.538 41.203 40.800 -0.225 0.000 1.034 179 D HN 0.174 nan 8.370 nan 0.000 0.514 180 L N 0.368 121.551 121.223 -0.066 0.000 2.795 180 L HA 0.729 5.068 4.340 -0.002 0.000 0.260 180 L C -1.787 175.080 176.870 -0.004 0.000 0.935 180 L CA -0.421 54.403 54.840 -0.027 0.000 0.985 180 L CB 1.072 43.089 42.059 -0.071 0.000 1.433 180 L HN 0.117 nan 8.230 nan 0.000 0.447 181 A N 2.972 125.820 122.820 0.046 0.000 2.594 181 A HA 0.749 5.068 4.320 -0.002 0.000 0.307 181 A C 0.962 178.576 177.584 0.050 0.000 1.203 181 A CA -0.159 51.902 52.037 0.039 0.000 0.644 181 A CB 0.029 19.058 19.000 0.049 0.000 1.349 181 A HN 1.504 nan 8.150 nan 0.000 0.510 182 G N -0.265 108.554 108.800 0.032 0.000 2.596 182 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.223 182 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.223 182 G C 1.409 176.323 174.900 0.023 0.000 1.120 182 G CA 1.777 46.894 45.100 0.027 0.000 0.752 182 G HN 0.744 nan 8.290 nan 0.000 0.596 183 R N 0.047 120.547 120.500 -0.001 0.000 2.115 183 R HA -0.008 4.330 4.340 -0.002 0.000 0.226 183 R C 2.225 178.539 176.300 0.022 0.000 1.100 183 R CA 1.405 57.489 56.100 -0.027 0.000 0.980 183 R CB -0.155 30.073 30.300 -0.119 0.000 0.875 183 R HN 0.382 nan 8.270 nan 0.000 0.445 184 D N -0.132 120.306 120.400 0.062 0.000 2.178 184 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 184 D C 1.341 177.699 176.300 0.097 0.000 0.980 184 D CA 0.854 54.902 54.000 0.080 0.000 0.842 184 D CB 0.115 40.956 40.800 0.068 0.000 0.948 184 D HN 0.087 nan 8.370 nan 0.000 0.472 185 L N 0.049 121.334 121.223 0.103 0.000 2.209 185 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 185 L C 2.232 179.179 176.870 0.128 0.000 1.094 185 L CA 1.337 56.269 54.840 0.153 0.000 0.790 185 L CB -0.613 41.550 42.059 0.173 0.000 0.932 185 L HN -0.004 nan 8.230 nan 0.000 0.447 186 T N -0.920 113.673 114.554 0.065 0.000 2.746 186 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 186 T C 1.415 176.109 174.700 -0.009 0.000 1.039 186 T CA 1.471 63.572 62.100 0.002 0.000 1.142 186 T CB -0.173 68.675 68.868 -0.033 0.000 0.866 186 T HN 0.243 nan 8.240 nan 0.000 0.444 187 D N 0.056 120.476 120.400 0.033 0.000 2.117 187 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 187 D C 1.622 177.984 176.300 0.103 0.000 0.987 187 D CA 0.895 54.925 54.000 0.050 0.000 0.829 187 D CB -0.314 40.527 40.800 0.069 0.000 0.961 187 D HN 0.426 nan 8.370 nan 0.000 0.460 188 Y N 0.799 121.102 120.300 0.005 0.000 2.395 188 Y HA -0.008 4.541 4.550 -0.002 0.000 0.293 188 Y C 1.949 177.855 175.900 0.010 0.000 1.123 188 Y CA 0.480 58.592 58.100 0.020 0.000 1.227 188 Y CB -0.242 38.242 38.460 0.040 0.000 1.012 188 Y HN -0.075 nan 8.280 nan 0.000 0.552 189 L N 0.309 121.489 121.223 -0.072 0.000 2.027 189 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 189 L C 2.518 179.288 176.870 -0.167 0.000 1.074 189 L CA 2.294 57.035 54.840 -0.164 0.000 0.745 189 L CB -0.744 41.256 42.059 -0.098 0.000 0.898 189 L HN 0.382 nan 8.230 nan 0.000 0.433 190 M N -0.835 118.678 119.600 -0.145 0.000 2.159 190 M HA -0.258 4.221 4.480 -0.002 0.000 0.263 190 M C 2.326 178.630 176.300 0.007 0.000 1.063 190 M CA 1.973 57.196 55.300 -0.129 0.000 1.110 190 M CB -0.169 32.345 32.600 -0.144 0.000 1.374 190 M HN 0.256 nan 8.290 nan 0.000 0.411 191 K N 0.632 121.017 120.400 -0.025 0.000 2.025 191 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 191 K C 1.882 178.444 176.600 -0.064 0.000 1.049 191 K CA 1.828 58.109 56.287 -0.010 0.000 0.933 191 K CB -0.396 32.108 32.500 0.007 0.000 0.714 191 K HN 0.667 nan 8.250 nan 0.000 0.438 192 I N -1.313 119.139 120.570 -0.197 0.000 2.394 192 I HA -0.176 3.993 4.170 -0.002 0.000 0.251 192 I C 1.890 177.986 176.117 -0.036 0.000 1.136 192 I CA 0.806 61.996 61.300 -0.184 0.000 1.425 192 I CB -0.320 37.460 38.000 -0.366 0.000 1.079 192 I HN 0.024 nan 8.210 nan 0.000 0.425 193 L N 1.475 122.732 121.223 0.056 0.000 2.056 193 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 193 L C 2.616 179.725 176.870 0.398 0.000 1.078 193 L CA 2.062 57.085 54.840 0.305 0.000 0.749 193 L CB -1.038 41.217 42.059 0.327 0.000 0.901 193 L HN 0.247 nan 8.230 nan 0.000 0.433 194 T N -1.165 113.559 114.554 0.283 0.000 2.915 194 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 194 T C 1.700 176.427 174.700 0.046 0.000 1.071 194 T CA 0.985 63.193 62.100 0.180 0.000 1.132 194 T CB -0.051 68.923 68.868 0.176 0.000 0.878 194 T HN 0.396 nan 8.240 nan 0.000 0.479 195 E N 0.728 120.939 120.200 0.018 0.000 2.150 195 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 195 E C 1.973 178.526 176.600 -0.078 0.000 0.985 195 E CA 0.500 56.882 56.400 -0.030 0.000 0.814 195 E CB -0.030 29.647 29.700 -0.039 0.000 0.752 195 E HN 0.232 nan 8.360 nan 0.000 0.466 196 R N 0.275 120.706 120.500 -0.116 0.000 2.391 196 R HA 0.001 4.340 4.340 -0.002 0.000 0.225 196 R C 0.267 176.331 176.300 -0.393 0.000 1.079 196 R CA 0.465 56.411 56.100 -0.257 0.000 1.147 196 R CB -0.484 29.641 30.300 -0.291 0.000 1.103 196 R HN 0.202 nan 8.270 nan 0.000 0.499 197 G N 0.619 109.280 108.800 -0.231 0.000 2.338 197 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.296 197 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.296 197 G C -0.666 174.095 174.900 -0.230 0.000 1.040 197 G CA 0.229 45.211 45.100 -0.197 0.000 1.004 197 G HN 0.294 nan 8.290 nan 0.000 0.509 198 Y N -0.238 120.009 120.300 -0.088 0.000 2.568 198 Y HA 0.707 5.256 4.550 -0.002 0.000 0.327 198 Y C 0.811 176.547 175.900 -0.274 0.000 1.163 198 Y CA -1.387 56.593 58.100 -0.200 0.000 1.219 198 Y CB 2.155 40.487 38.460 -0.214 0.000 1.308 198 Y HN 0.186 nan 8.280 nan 0.000 0.503 199 S N 1.487 117.005 115.700 -0.303 0.000 2.789 199 S HA 0.375 4.844 4.470 -0.002 0.000 0.286 199 S C -1.224 173.030 174.600 -0.576 0.000 1.153 199 S CA -0.545 57.480 58.200 -0.293 0.000 1.084 199 S CB -0.170 62.935 63.200 -0.158 0.000 1.036 199 S HN 0.397 nan 8.310 nan 0.000 0.484 200 F N 2.209 122.173 119.950 0.023 0.000 2.848 200 F HA 0.207 4.732 4.527 -0.002 0.000 0.321 200 F C 1.994 177.793 175.800 -0.002 0.000 1.281 200 F CA -0.722 57.276 58.000 -0.004 0.000 1.209 200 F CB -0.072 38.917 39.000 -0.018 0.000 1.152 200 F HN 0.590 nan 8.300 nan 0.000 0.521 201 T N -4.251 110.331 114.554 0.047 0.000 3.023 201 T HA -0.025 4.324 4.350 -0.002 0.000 0.266 201 T C 0.924 175.652 174.700 0.047 0.000 1.093 201 T CA 0.723 62.850 62.100 0.044 0.000 1.129 201 T CB -0.221 68.649 68.868 0.003 0.000 0.899 201 T HN 0.117 nan 8.240 nan 0.000 0.491 202 T N 2.771 117.356 114.554 0.051 0.000 2.963 202 T HA 0.412 4.761 4.350 -0.002 0.000 0.343 202 T C 0.949 175.670 174.700 0.035 0.000 1.146 202 T CA -0.035 62.085 62.100 0.034 0.000 1.016 202 T CB 0.987 69.865 68.868 0.016 0.000 1.046 202 T HN 0.453 nan 8.240 nan 0.000 0.496 203 T N 2.699 117.270 114.554 0.028 0.000 11.097 203 T HA -0.434 3.914 4.350 -0.002 0.000 0.403 203 T C 2.105 176.811 174.700 0.011 0.000 1.451 203 T CA 2.041 64.150 62.100 0.015 0.000 2.349 203 T CB -1.459 67.409 68.868 0.000 0.000 2.818 203 T HN 0.740 nan 8.240 nan 0.000 0.965 204 A N 2.673 125.498 122.820 0.008 0.000 1.851 204 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 204 A C 2.197 179.793 177.584 0.021 0.000 1.195 204 A CA 2.707 54.747 52.037 0.006 0.000 0.622 204 A CB -0.929 18.076 19.000 0.008 0.000 0.831 204 A HN 0.986 nan 8.150 nan 0.000 0.444 205 E N -0.741 119.491 120.200 0.053 0.000 2.510 205 E HA -0.173 4.175 4.350 -0.002 0.000 0.202 205 E C 1.813 178.460 176.600 0.078 0.000 1.072 205 E CA 0.631 57.092 56.400 0.102 0.000 0.883 205 E CB -0.234 29.573 29.700 0.178 0.000 0.818 205 E HN 0.517 nan 8.360 nan 0.000 0.548 206 R N 0.805 121.321 120.500 0.027 0.000 2.153 206 R HA -0.034 4.305 4.340 -0.002 0.000 0.218 206 R C 1.351 177.597 176.300 -0.091 0.000 1.072 206 R CA 0.722 56.804 56.100 -0.030 0.000 0.990 206 R CB 0.150 30.445 30.300 -0.009 0.000 0.889 206 R HN 0.154 nan 8.270 nan 0.000 0.452 207 E N 0.437 120.599 120.200 -0.062 0.000 2.502 207 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 207 E C 1.298 177.841 176.600 -0.094 0.000 1.062 207 E CA 0.139 56.495 56.400 -0.072 0.000 0.867 207 E CB 0.112 29.788 29.700 -0.041 0.000 0.888 207 E HN 0.233 nan 8.360 nan 0.000 0.510 208 I N -0.047 120.455 120.570 -0.114 0.000 3.419 208 I HA -0.155 4.014 4.170 -0.002 0.000 0.286 208 I C 2.048 177.962 176.117 -0.338 0.000 1.268 208 I CA 0.278 61.493 61.300 -0.142 0.000 1.414 208 I CB 0.269 38.265 38.000 -0.007 0.000 1.074 208 I HN -0.053 nan 8.210 nan 0.000 0.457 209 V N -1.632 118.023 119.914 -0.433 0.000 2.548 209 V HA -0.140 3.978 4.120 -0.002 0.000 0.249 209 V C 2.558 178.479 176.094 -0.289 0.000 1.055 209 V CA 1.267 63.275 62.300 -0.487 0.000 1.065 209 V CB -1.090 30.407 31.823 -0.542 0.000 0.681 209 V HN 0.335 nan 8.190 nan 0.000 0.462 210 R N 1.135 121.517 120.500 -0.197 0.000 2.103 210 R HA -0.240 4.098 4.340 -0.002 0.000 0.242 210 R C 1.945 178.179 176.300 -0.109 0.000 1.142 210 R CA 2.676 58.705 56.100 -0.118 0.000 0.960 210 R CB -0.468 29.781 30.300 -0.086 0.000 0.858 210 R HN 0.674 nan 8.270 nan 0.000 0.439 211 D N -0.304 120.013 120.400 -0.138 0.000 2.183 211 D HA -0.062 4.577 4.640 -0.002 0.000 0.203 211 D C 1.838 178.029 176.300 -0.183 0.000 0.969 211 D CA 1.009 54.950 54.000 -0.099 0.000 0.842 211 D CB 0.046 40.835 40.800 -0.017 0.000 0.957 211 D HN 0.271 nan 8.370 nan 0.000 0.484 212 I N 0.750 121.078 120.570 -0.404 0.000 2.179 212 I HA -0.248 3.920 4.170 -0.002 0.000 0.242 212 I C 2.344 178.396 176.117 -0.107 0.000 1.088 212 I CA 1.037 62.115 61.300 -0.370 0.000 1.357 212 I CB -0.187 37.530 38.000 -0.471 0.000 1.051 212 I HN -0.070 nan 8.210 nan 0.000 0.409 213 K N 1.162 121.510 120.400 -0.086 0.000 2.009 213 K HA -0.234 4.085 4.320 -0.002 0.000 0.210 213 K C 1.957 178.632 176.600 0.124 0.000 1.049 213 K CA 1.953 58.259 56.287 0.032 0.000 0.929 213 K CB -0.038 32.479 32.500 0.028 0.000 0.714 213 K HN 0.361 nan 8.250 nan 0.000 0.440 214 E N -0.303 119.935 120.200 0.064 0.000 2.216 214 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 214 E C 1.801 178.466 176.600 0.108 0.000 0.988 214 E CA 0.813 57.262 56.400 0.082 0.000 0.834 214 E CB 0.233 29.942 29.700 0.015 0.000 0.772 214 E HN 0.126 nan 8.360 nan 0.000 0.479 215 K N -0.062 120.398 120.400 0.100 0.000 2.262 215 K HA 0.106 4.425 4.320 -0.002 0.000 0.200 215 K C 1.469 178.179 176.600 0.183 0.000 1.049 215 K CA 0.546 56.917 56.287 0.140 0.000 0.979 215 K CB 0.480 33.087 32.500 0.178 0.000 0.773 215 K HN 0.026 nan 8.250 nan 0.000 0.474 216 L N -0.988 120.341 121.223 0.177 0.000 2.717 216 L HA 0.233 4.572 4.340 -0.002 0.000 0.239 216 L C 0.259 177.292 176.870 0.272 0.000 1.086 216 L CA -0.407 54.550 54.840 0.195 0.000 0.897 216 L CB 0.446 42.568 42.059 0.104 0.000 1.214 216 L HN -0.055 nan 8.230 nan 0.000 0.508 217 C N 0.692 120.145 119.300 0.256 0.000 2.700 217 C HA 0.231 4.690 4.460 -0.002 0.000 0.397 217 C C -0.185 175.074 174.990 0.449 0.000 1.301 217 C CA 0.262 59.435 59.018 0.258 0.000 2.219 217 C CB -0.425 27.380 27.740 0.108 0.000 2.699 217 C HN 0.177 nan 8.230 nan 0.000 0.669 218 Y N -0.483 119.836 120.300 0.032 0.000 2.581 218 Y HA 0.527 5.076 4.550 -0.002 0.000 0.337 218 Y C -0.250 175.671 175.900 0.034 0.000 1.108 218 Y CA -0.918 57.232 58.100 0.083 0.000 1.033 218 Y CB 1.268 39.812 38.460 0.140 0.000 1.318 218 Y HN 0.351 nan 8.280 nan 0.000 0.459 219 V N 2.284 122.295 119.914 0.160 0.000 2.459 219 V HA 0.801 4.920 4.120 -0.002 0.000 0.295 219 V C -0.024 176.141 176.094 0.118 0.000 1.029 219 V CA -1.001 61.372 62.300 0.122 0.000 0.874 219 V CB 1.297 33.183 31.823 0.106 0.000 0.985 219 V HN 0.871 nan 8.190 nan 0.000 0.438 220 A N 4.136 127.022 122.820 0.109 0.000 2.316 220 A HA 0.616 4.935 4.320 -0.002 0.000 0.284 220 A C 0.879 178.421 177.584 -0.070 0.000 1.115 220 A CA -0.358 51.678 52.037 -0.002 0.000 0.812 220 A CB 0.586 19.550 19.000 -0.060 0.000 1.064 220 A HN 0.914 nan 8.150 nan 0.000 0.489 221 L N 0.284 121.452 121.223 -0.092 0.000 2.095 221 L HA 0.054 4.393 4.340 -0.002 0.000 0.204 221 L C 0.221 177.022 176.870 -0.116 0.000 1.080 221 L CA 1.113 55.886 54.840 -0.113 0.000 0.759 221 L CB 0.223 42.231 42.059 -0.085 0.000 0.914 221 L HN 0.698 nan 8.230 nan 0.000 0.439 222 D N -1.151 119.191 120.400 -0.097 0.000 2.408 222 D HA 0.038 4.677 4.640 -0.002 0.000 0.261 222 D C 0.614 176.886 176.300 -0.046 0.000 1.190 222 D CA -0.401 53.559 54.000 -0.068 0.000 0.910 222 D CB 1.146 41.903 40.800 -0.073 0.000 1.097 222 D HN -0.059 nan 8.370 nan 0.000 0.522 223 F N 3.360 123.235 119.950 -0.124 0.000 2.063 223 F HA -0.269 4.256 4.527 -0.002 0.000 0.297 223 F C 2.087 177.865 175.800 -0.037 0.000 1.099 223 F CA 2.343 60.309 58.000 -0.056 0.000 1.220 223 F CB -0.011 39.038 39.000 0.082 0.000 0.972 223 F HN 0.523 nan 8.300 nan 0.000 0.487 224 E N -0.494 119.676 120.200 -0.051 0.000 2.021 224 E HA -0.312 4.037 4.350 -0.002 0.000 0.200 224 E C 2.241 178.746 176.600 -0.159 0.000 1.015 224 E CA 1.578 57.911 56.400 -0.112 0.000 0.824 224 E CB -0.687 29.016 29.700 0.004 0.000 0.762 224 E HN 0.508 nan 8.360 nan 0.000 0.454 225 Q N -0.061 119.663 119.800 -0.126 0.000 2.500 225 Q HA -0.155 4.184 4.340 -0.002 0.000 0.213 225 Q C 1.487 177.367 176.000 -0.200 0.000 0.974 225 Q CA 1.032 56.758 55.803 -0.130 0.000 0.918 225 Q CB 0.203 28.884 28.738 -0.095 0.000 0.980 225 Q HN 0.280 nan 8.270 nan 0.000 0.505 226 E N -0.639 119.366 120.200 -0.324 0.000 2.230 226 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 226 E C 1.683 177.987 176.600 -0.493 0.000 0.987 226 E CA 0.536 56.616 56.400 -0.533 0.000 0.841 226 E CB 0.156 29.300 29.700 -0.927 0.000 0.783 226 E HN 0.172 nan 8.360 nan 0.000 0.481 227 M N -0.141 119.242 119.600 -0.360 0.000 2.175 227 M HA 0.047 4.525 4.480 -0.002 0.000 0.264 227 M C 1.971 178.247 176.300 -0.040 0.000 1.063 227 M CA 1.359 56.614 55.300 -0.075 0.000 1.119 227 M CB -0.782 31.680 32.600 -0.230 0.000 1.377 227 M HN 0.236 nan 8.290 nan 0.000 0.415 228 A N -0.984 121.784 122.820 -0.087 0.000 2.208 228 A HA 0.043 4.362 4.320 -0.002 0.000 0.209 228 A C 1.266 178.822 177.584 -0.047 0.000 1.161 228 A CA 0.782 52.787 52.037 -0.053 0.000 0.782 228 A CB -0.513 18.454 19.000 -0.055 0.000 0.816 228 A HN 0.405 nan 8.150 nan 0.000 0.477 229 T N -0.199 114.312 114.554 -0.072 0.000 3.242 229 T HA 0.570 4.919 4.350 -0.002 0.000 0.253 229 T C 0.802 175.493 174.700 -0.015 0.000 0.946 229 T CA 0.490 62.554 62.100 -0.060 0.000 0.944 229 T CB 0.447 69.256 68.868 -0.099 0.000 1.122 229 T HN 0.465 nan 8.240 nan 0.000 0.546 230 A N 0.710 123.554 122.820 0.041 0.000 1.786 230 A HA 0.742 5.061 4.320 -0.002 0.000 0.208 230 A C 2.121 179.729 177.584 0.041 0.000 1.787 230 A CA 0.548 52.648 52.037 0.105 0.000 1.125 230 A CB -0.885 18.232 19.000 0.195 0.000 1.082 230 A HN 0.417 nan 8.150 nan 0.000 0.534 231 A N 0.964 123.796 122.820 0.020 0.000 2.024 231 A HA -0.020 4.299 4.320 -0.002 0.000 0.220 231 A C 1.747 179.331 177.584 -0.001 0.000 1.164 231 A CA 1.948 53.987 52.037 0.003 0.000 0.643 231 A CB -0.893 18.103 19.000 -0.007 0.000 0.806 231 A HN 1.206 nan 8.150 nan 0.000 0.451 232 S N -0.054 115.643 115.700 -0.005 0.000 3.149 232 S HA 0.358 4.827 4.470 -0.002 0.000 0.228 232 S C 0.867 175.466 174.600 -0.002 0.000 1.393 232 S CA 0.165 58.361 58.200 -0.007 0.000 1.224 232 S CB -0.154 63.038 63.200 -0.013 0.000 1.112 232 S HN 0.365 nan 8.310 nan 0.000 0.502 233 S N 2.981 118.683 115.700 0.003 0.000 2.532 233 S HA -0.200 4.269 4.470 -0.002 0.000 0.254 233 S C 1.772 176.374 174.600 0.004 0.000 1.196 233 S CA 1.486 59.691 58.200 0.007 0.000 1.786 233 S CB -1.026 62.178 63.200 0.007 0.000 1.079 233 S HN 1.027 nan 8.310 nan 0.000 0.389 234 S N 0.720 116.421 115.700 0.003 0.000 4.158 234 S HA -0.297 4.172 4.470 -0.002 0.000 0.537 234 S C 1.406 176.008 174.600 0.003 0.000 1.791 234 S CA 1.626 59.827 58.200 0.003 0.000 4.169 234 S CB -1.755 61.446 63.200 0.001 0.000 0.780 234 S HN 0.562 nan 8.310 nan 0.000 0.454 235 S N 1.921 117.622 115.700 0.002 0.000 2.603 235 S HA 0.328 4.797 4.470 -0.002 0.000 0.220 235 S C 1.321 175.914 174.600 -0.010 0.000 0.967 235 S CA 0.459 58.659 58.200 -0.001 0.000 0.920 235 S CB -0.166 63.035 63.200 0.002 0.000 0.773 235 S HN 0.394 nan 8.310 nan 0.000 0.529 236 L N 0.918 122.137 121.223 -0.006 0.000 2.354 236 L HA 0.225 4.564 4.340 -0.002 0.000 0.212 236 L C 0.788 177.648 176.870 -0.018 0.000 1.091 236 L CA 0.940 55.771 54.840 -0.015 0.000 0.828 236 L CB -0.831 41.244 42.059 0.026 0.000 0.973 236 L HN 0.273 nan 8.230 nan 0.000 0.461 237 E N 1.541 121.740 120.200 -0.001 0.000 2.289 237 E HA 0.287 4.636 4.350 -0.002 0.000 0.278 237 E C -0.455 176.150 176.600 0.009 0.000 1.032 237 E CA -0.031 56.374 56.400 0.008 0.000 0.854 237 E CB 1.687 31.399 29.700 0.020 0.000 1.046 237 E HN -0.073 nan 8.360 nan 0.000 0.409 238 K N 0.473 120.883 120.400 0.016 0.000 2.340 238 K HA 0.460 4.779 4.320 -0.002 0.000 0.244 238 K C -0.797 175.838 176.600 0.057 0.000 0.973 238 K CA -0.598 55.708 56.287 0.031 0.000 0.828 238 K CB 1.974 34.493 32.500 0.033 0.000 1.226 238 K HN 0.232 nan 8.250 nan 0.000 0.437 239 S N 0.719 116.454 115.700 0.059 0.000 2.501 239 S HA 0.492 4.961 4.470 -0.002 0.000 0.301 239 S C -1.562 173.095 174.600 0.096 0.000 1.096 239 S CA -0.600 57.644 58.200 0.073 0.000 1.063 239 S CB 0.648 63.870 63.200 0.037 0.000 1.042 239 S HN 0.442 nan 8.310 nan 0.000 0.494 240 Y N 1.484 121.776 120.300 -0.014 0.000 2.446 240 Y HA 0.394 4.943 4.550 -0.002 0.000 0.345 240 Y C -0.146 175.742 175.900 -0.021 0.000 0.984 240 Y CA -0.602 57.489 58.100 -0.015 0.000 1.058 240 Y CB 1.238 39.687 38.460 -0.018 0.000 1.220 240 Y HN 0.612 nan 8.280 nan 0.000 0.455 241 E N 5.750 125.823 120.200 -0.211 0.000 2.134 241 E HA 0.270 4.618 4.350 -0.002 0.000 0.278 241 E C -1.165 175.461 176.600 0.044 0.000 0.959 241 E CA -0.702 55.643 56.400 -0.091 0.000 0.783 241 E CB 0.793 30.385 29.700 -0.180 0.000 1.095 241 E HN 0.569 nan 8.360 nan 0.000 0.399 242 L N 6.322 127.597 121.223 0.087 0.000 2.461 242 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 242 L C -1.070 175.830 176.870 0.050 0.000 1.197 242 L CA -1.227 53.674 54.840 0.101 0.000 0.836 242 L CB -0.177 41.914 42.059 0.054 0.000 1.105 242 L HN 0.550 nan 8.230 nan 0.000 0.477 243 P HA -0.273 nan 4.420 nan 0.000 0.217 243 P C 1.059 178.367 177.300 0.012 0.000 1.162 243 P CA 1.388 64.505 63.100 0.028 0.000 0.901 243 P CB 0.067 31.788 31.700 0.035 0.000 0.793 244 D N -0.434 119.974 120.400 0.014 0.000 2.397 244 D HA -0.180 4.459 4.640 -0.002 0.000 0.219 244 D C 1.590 177.888 176.300 -0.003 0.000 0.975 244 D CA 1.739 55.740 54.000 0.002 0.000 0.940 244 D CB -0.700 40.099 40.800 -0.002 0.000 0.884 244 D HN 0.329 nan 8.370 nan 0.000 0.505 245 G N -0.055 108.743 108.800 -0.004 0.000 2.336 245 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.233 245 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.233 245 G C 0.428 175.323 174.900 -0.009 0.000 1.053 245 G CA 0.358 45.452 45.100 -0.010 0.000 0.625 245 G HN 0.481 nan 8.290 nan 0.000 0.511 246 Q N 0.459 120.256 119.800 -0.005 0.000 2.539 246 Q HA 0.431 4.769 4.340 -0.002 0.000 0.268 246 Q C 0.118 176.118 176.000 0.001 0.000 1.109 246 Q CA 0.480 56.281 55.803 -0.004 0.000 0.968 246 Q CB 1.227 29.957 28.738 -0.013 0.000 1.309 246 Q HN 0.563 nan 8.270 nan 0.000 0.497 247 V N 2.404 122.323 119.914 0.009 0.000 2.815 247 V HA 0.525 4.644 4.120 -0.002 0.000 0.314 247 V C -0.458 175.642 176.094 0.011 0.000 1.064 247 V CA -0.633 61.678 62.300 0.017 0.000 0.952 247 V CB 1.922 33.759 31.823 0.022 0.000 1.020 247 V HN 0.621 nan 8.190 nan 0.000 0.439 248 I N 3.448 124.021 120.570 0.005 0.000 2.603 248 I HA 0.560 4.729 4.170 -0.002 0.000 0.300 248 I C -0.442 175.704 176.117 0.047 0.000 1.017 248 I CA -0.349 60.889 61.300 -0.103 0.000 1.098 248 I CB 2.490 40.424 38.000 -0.110 0.000 1.279 248 I HN 0.488 nan 8.210 nan 0.000 0.437 249 T N 5.947 120.586 114.554 0.142 0.000 2.881 249 T HA 0.674 5.023 4.350 -0.002 0.000 0.290 249 T C -0.622 174.174 174.700 0.160 0.000 1.000 249 T CA -0.348 61.834 62.100 0.137 0.000 0.978 249 T CB 1.521 70.464 68.868 0.125 0.000 0.997 249 T HN 0.192 nan 8.240 nan 0.000 0.443 250 I N 1.918 122.541 120.570 0.089 0.000 2.498 250 I HA 0.687 4.856 4.170 -0.002 0.000 0.290 250 I C 0.827 176.954 176.117 0.018 0.000 1.032 250 I CA -0.217 61.118 61.300 0.058 0.000 1.073 250 I CB 2.167 40.184 38.000 0.027 0.000 1.251 250 I HN 0.829 nan 8.210 nan 0.000 0.426 251 G N 3.105 111.901 108.800 -0.007 0.000 2.710 251 G HA2 0.029 3.988 3.960 -0.002 0.000 0.198 251 G HA3 0.029 3.988 3.960 -0.002 0.000 0.198 251 G C 0.830 175.672 174.900 -0.098 0.000 1.797 251 G CA 0.255 45.340 45.100 -0.026 0.000 0.759 251 G HN 0.563 nan 8.290 nan 0.000 0.808 252 N N 1.437 120.052 118.700 -0.141 0.000 2.364 252 N HA -0.071 4.668 4.740 -0.002 0.000 0.183 252 N C 1.493 176.615 175.510 -0.647 0.000 1.022 252 N CA 1.860 54.673 53.050 -0.394 0.000 0.883 252 N CB -0.398 37.952 38.487 -0.229 0.000 0.965 252 N HN 0.547 nan 8.380 nan 0.000 0.438 253 E N 0.518 120.532 120.200 -0.309 0.000 2.097 253 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 253 E C 2.081 178.558 176.600 -0.206 0.000 1.000 253 E CA 1.385 57.649 56.400 -0.228 0.000 0.804 253 E CB -0.145 29.484 29.700 -0.119 0.000 0.740 253 E HN 0.440 nan 8.360 nan 0.000 0.454 254 R N -0.163 120.234 120.500 -0.173 0.000 2.103 254 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 254 R C 2.271 178.588 176.300 0.028 0.000 1.142 254 R CA 1.938 58.005 56.100 -0.054 0.000 0.960 254 R CB -0.428 29.850 30.300 -0.036 0.000 0.858 254 R HN 0.370 nan 8.270 nan 0.000 0.439 255 F N -0.906 119.107 119.950 0.105 0.000 2.530 255 F HA 0.263 4.789 4.527 -0.002 0.000 0.292 255 F C 1.747 177.684 175.800 0.228 0.000 1.109 255 F CA -0.054 58.043 58.000 0.161 0.000 1.450 255 F CB -0.354 38.764 39.000 0.196 0.000 1.114 255 F HN -0.293 nan 8.300 nan 0.000 0.560 256 R N 0.135 120.608 120.500 -0.046 0.000 2.193 256 R HA -0.124 4.215 4.340 -0.002 0.000 0.229 256 R C 2.261 178.734 176.300 0.288 0.000 1.110 256 R CA 1.172 57.424 56.100 0.253 0.000 0.988 256 R CB -1.069 29.299 30.300 0.113 0.000 0.871 256 R HN 0.532 nan 8.270 nan 0.000 0.458 257 C N 1.187 120.571 119.300 0.141 0.000 2.762 257 C HA 0.008 4.466 4.460 -0.002 0.000 0.288 257 C C -0.640 174.410 174.990 0.100 0.000 1.272 257 C CA 0.463 59.597 59.018 0.192 0.000 1.729 257 C CB -0.971 26.799 27.740 0.050 0.000 2.135 257 C HN 0.223 nan 8.230 nan 0.000 0.482 258 P HA -0.111 nan 4.420 nan 0.000 0.218 258 P C 1.287 178.550 177.300 -0.061 0.000 1.146 258 P CA 1.364 64.326 63.100 -0.230 0.000 0.813 258 P CB -0.347 30.975 31.700 -0.630 0.000 0.778 259 E N -0.420 119.748 120.200 -0.053 0.000 2.267 259 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 259 E C 1.896 178.186 176.600 -0.516 0.000 0.998 259 E CA 1.165 57.410 56.400 -0.259 0.000 0.830 259 E CB -0.519 28.858 29.700 -0.538 0.000 0.751 259 E HN 0.232 nan 8.360 nan 0.000 0.491 260 A N 0.559 123.163 122.820 -0.360 0.000 2.121 260 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 260 A C 2.231 179.643 177.584 -0.286 0.000 1.154 260 A CA 0.525 52.330 52.037 -0.386 0.000 0.679 260 A CB -0.391 18.407 19.000 -0.336 0.000 0.795 260 A HN 0.176 nan 8.150 nan 0.000 0.458 261 L N -2.239 118.837 121.223 -0.245 0.000 2.093 261 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 261 L C 2.167 178.743 176.870 -0.490 0.000 1.085 261 L CA 1.177 55.811 54.840 -0.342 0.000 0.755 261 L CB -0.351 41.478 42.059 -0.382 0.000 0.904 261 L HN 0.425 nan 8.230 nan 0.000 0.435 262 F N -0.651 119.209 119.950 -0.150 0.000 2.473 262 F HA 0.031 4.556 4.527 -0.002 0.000 0.294 262 F C 0.949 176.701 175.800 -0.080 0.000 1.103 262 F CA 0.355 58.315 58.000 -0.068 0.000 1.442 262 F CB 0.220 39.096 39.000 -0.208 0.000 1.097 262 F HN 0.037 nan 8.300 nan 0.000 0.547 263 Q N 0.538 120.237 119.800 -0.169 0.000 2.771 263 Q HA 0.234 4.572 4.340 -0.002 0.000 0.247 263 Q C -2.332 173.524 176.000 -0.242 0.000 0.986 263 Q CA -1.624 54.043 55.803 -0.226 0.000 0.713 263 Q CB 1.375 29.839 28.738 -0.456 0.000 1.241 263 Q HN 0.010 nan 8.270 nan 0.000 0.488 264 P HA -0.064 nan 4.420 nan 0.000 0.253 264 P C 0.831 178.111 177.300 -0.032 0.000 1.281 264 P CA 0.573 63.606 63.100 -0.111 0.000 0.792 264 P CB 0.335 31.974 31.700 -0.102 0.000 1.193 265 S N -1.553 114.170 115.700 0.040 0.000 2.406 265 S HA -0.128 4.341 4.470 -0.002 0.000 0.228 265 S C 1.586 176.293 174.600 0.178 0.000 1.020 265 S CA 0.779 59.041 58.200 0.104 0.000 0.965 265 S CB -1.357 61.928 63.200 0.140 0.000 0.798 265 S HN -0.013 nan 8.310 nan 0.000 0.488 266 F N 2.264 122.143 119.950 -0.118 0.000 2.120 266 F HA 0.051 4.577 4.527 -0.002 0.000 0.300 266 F C 1.984 177.615 175.800 -0.282 0.000 1.095 266 F CA 0.220 58.122 58.000 -0.163 0.000 1.249 266 F CB -0.845 37.995 39.000 -0.267 0.000 0.995 266 F HN 0.193 nan 8.300 nan 0.000 0.480 267 L N -1.123 120.027 121.223 -0.123 0.000 2.599 267 L HA 0.172 4.511 4.340 -0.002 0.000 0.230 267 L C 1.774 178.618 176.870 -0.044 0.000 1.141 267 L CA 0.830 55.565 54.840 -0.174 0.000 0.877 267 L CB -0.961 40.982 42.059 -0.193 0.000 1.009 267 L HN 0.412 nan 8.230 nan 0.000 0.447 268 G N 0.206 109.003 108.800 -0.004 0.000 2.141 268 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.242 268 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.242 268 G C 0.169 175.068 174.900 -0.001 0.000 0.982 268 G CA -0.134 44.971 45.100 0.009 0.000 0.662 268 G HN 0.263 nan 8.290 nan 0.000 0.527 269 M N -0.174 119.417 119.600 -0.015 0.000 2.264 269 M HA 0.500 4.979 4.480 -0.002 0.000 0.352 269 M C 1.075 177.365 176.300 -0.017 0.000 1.173 269 M CA -0.633 54.653 55.300 -0.024 0.000 1.075 269 M CB 1.390 33.962 32.600 -0.046 0.000 1.621 269 M HN 0.004 nan 8.290 nan 0.000 0.457 270 E N 0.690 120.879 120.200 -0.018 0.000 2.418 270 E HA 0.010 4.359 4.350 -0.002 0.000 0.197 270 E C -0.127 176.458 176.600 -0.024 0.000 1.026 270 E CA 0.368 56.760 56.400 -0.013 0.000 0.862 270 E CB 0.146 29.840 29.700 -0.011 0.000 0.799 270 E HN 0.549 nan 8.360 nan 0.000 0.518 271 S N 0.330 116.006 115.700 -0.040 0.000 2.568 271 S HA 0.011 4.479 4.470 -0.002 0.000 0.282 271 S C 0.414 174.980 174.600 -0.057 0.000 1.338 271 S CA -0.630 57.538 58.200 -0.053 0.000 1.045 271 S CB 0.540 63.697 63.200 -0.072 0.000 0.873 271 S HN 0.239 nan 8.310 nan 0.000 0.516 272 C N 2.558 121.819 119.300 -0.066 0.000 2.741 272 C HA 0.433 4.891 4.460 -0.002 0.000 0.403 272 C C 1.629 176.551 174.990 -0.113 0.000 1.282 272 C CA -0.369 58.595 59.018 -0.090 0.000 2.053 272 C CB -0.853 26.826 27.740 -0.101 0.000 2.731 272 C HN 0.970 nan 8.230 nan 0.000 0.680 273 G N 0.776 109.497 108.800 -0.132 0.000 2.547 273 G HA2 0.436 4.394 3.960 -0.002 0.000 0.291 273 G HA3 0.436 4.394 3.960 -0.002 0.000 0.291 273 G C 0.752 175.556 174.900 -0.160 0.000 1.211 273 G CA -0.525 44.509 45.100 -0.110 0.000 0.950 273 G HN 0.669 nan 8.290 nan 0.000 0.504 274 I N 0.631 121.082 120.570 -0.198 0.000 2.479 274 I HA -0.222 3.947 4.170 -0.002 0.000 0.258 274 I C 2.560 178.675 176.117 -0.004 0.000 1.165 274 I CA 1.546 62.743 61.300 -0.171 0.000 1.422 274 I CB -0.160 37.617 38.000 -0.372 0.000 1.087 274 I HN 0.677 nan 8.210 nan 0.000 0.441 275 H N -1.059 118.030 119.070 0.031 0.000 2.482 275 H HA 0.127 4.682 4.556 -0.002 0.000 0.286 275 H C 1.530 176.932 175.328 0.125 0.000 1.017 275 H CA 0.843 56.989 56.048 0.162 0.000 1.322 275 H CB -0.404 29.541 29.762 0.305 0.000 1.426 275 H HN 0.421 nan 8.280 nan 0.000 0.546 276 E N 0.707 120.703 120.200 -0.340 0.000 2.122 276 E HA -0.018 4.331 4.350 -0.002 0.000 0.190 276 E C 1.792 178.398 176.600 0.010 0.000 0.977 276 E CA 0.914 57.198 56.400 -0.193 0.000 0.820 276 E CB 0.164 29.672 29.700 -0.321 0.000 0.770 276 E HN 0.425 nan 8.360 nan 0.000 0.462 277 T N 1.036 115.568 114.554 -0.038 0.000 2.737 277 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 277 T C 2.041 176.750 174.700 0.016 0.000 1.038 277 T CA 1.679 63.770 62.100 -0.015 0.000 1.144 277 T CB -0.420 68.415 68.868 -0.055 0.000 0.866 277 T HN 0.131 nan 8.240 nan 0.000 0.434 278 T N 2.045 116.618 114.554 0.033 0.000 2.624 278 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 278 T C 1.547 176.260 174.700 0.021 0.000 1.041 278 T CA 1.609 63.724 62.100 0.025 0.000 1.159 278 T CB -0.688 68.217 68.868 0.062 0.000 0.863 278 T HN 0.401 nan 8.240 nan 0.000 0.434 279 F N 2.080 122.004 119.950 -0.044 0.000 2.269 279 F HA -0.070 4.456 4.527 -0.001 0.000 0.301 279 F C 1.833 177.610 175.800 -0.037 0.000 1.082 279 F CA 1.163 59.146 58.000 -0.029 0.000 1.360 279 F CB -0.446 38.578 39.000 0.039 0.000 1.041 279 F HN 0.206 nan 8.300 nan 0.000 0.512 280 N N -1.237 117.477 118.700 0.024 0.000 2.424 280 N HA -0.055 4.683 4.740 -0.002 0.000 0.178 280 N C 1.665 177.101 175.510 -0.123 0.000 1.060 280 N CA 0.591 53.604 53.050 -0.062 0.000 0.901 280 N CB 0.125 38.629 38.487 0.029 0.000 0.979 280 N HN 0.135 nan 8.380 nan 0.000 0.451 281 S N 1.082 116.710 115.700 -0.120 0.000 2.348 281 S HA 0.067 4.536 4.470 -0.002 0.000 0.219 281 S C 1.920 176.408 174.600 -0.187 0.000 1.033 281 S CA 0.399 58.520 58.200 -0.132 0.000 0.974 281 S CB -0.033 63.108 63.200 -0.099 0.000 0.868 281 S HN 0.206 nan 8.310 nan 0.000 0.459 282 I N 1.878 122.302 120.570 -0.244 0.000 2.181 282 I HA -0.267 3.902 4.170 -0.002 0.000 0.247 282 I C 2.107 178.058 176.117 -0.278 0.000 1.081 282 I CA 1.171 62.285 61.300 -0.311 0.000 1.340 282 I CB -0.262 37.427 38.000 -0.519 0.000 1.036 282 I HN 0.310 nan 8.210 nan 0.000 0.417 283 M N -0.345 119.053 119.600 -0.336 0.000 2.557 283 M HA -0.123 4.356 4.480 -0.002 0.000 0.259 283 M C 1.826 178.046 176.300 -0.133 0.000 1.086 283 M CA 1.395 56.538 55.300 -0.262 0.000 1.096 283 M CB -0.745 31.635 32.600 -0.367 0.000 1.424 283 M HN 0.194 nan 8.290 nan 0.000 0.488 284 K N -0.920 119.413 120.400 -0.112 0.000 2.393 284 K HA 0.093 4.412 4.320 -0.002 0.000 0.193 284 K C 0.533 177.144 176.600 0.019 0.000 1.026 284 K CA -0.124 56.140 56.287 -0.038 0.000 1.064 284 K CB 0.488 32.952 32.500 -0.059 0.000 0.833 284 K HN 0.267 nan 8.250 nan 0.000 0.521 285 C N 1.271 120.551 119.300 -0.034 0.000 2.396 285 C HA 0.159 4.618 4.460 -0.002 0.000 0.359 285 C C 0.617 175.613 174.990 0.009 0.000 1.307 285 C CA -1.318 57.711 59.018 0.019 0.000 2.392 285 C CB 0.546 28.251 27.740 -0.059 0.000 2.245 285 C HN 0.395 nan 8.230 nan 0.000 0.615 286 D N 0.741 121.140 120.400 -0.001 0.000 2.531 286 D HA -0.033 4.605 4.640 -0.002 0.000 0.239 286 D C 1.168 177.431 176.300 -0.063 0.000 1.144 286 D CA 0.404 54.373 54.000 -0.051 0.000 0.869 286 D CB 0.933 41.663 40.800 -0.117 0.000 1.160 286 D HN 0.352 nan 8.370 nan 0.000 0.484 287 V N 4.106 123.993 119.914 -0.046 0.000 2.439 287 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 287 V C 1.588 177.658 176.094 -0.041 0.000 1.074 287 V CA 1.887 64.167 62.300 -0.034 0.000 1.076 287 V CB -0.234 31.573 31.823 -0.026 0.000 0.664 287 V HN 0.623 nan 8.190 nan 0.000 0.461 288 D N -0.440 119.919 120.400 -0.068 0.000 2.328 288 D HA 0.117 4.756 4.640 -0.002 0.000 0.221 288 D C 1.562 177.800 176.300 -0.103 0.000 1.072 288 D CA 0.625 54.582 54.000 -0.072 0.000 0.850 288 D CB 0.351 41.105 40.800 -0.077 0.000 0.922 288 D HN 0.632 nan 8.370 nan 0.000 0.516 289 I N -3.135 117.360 120.570 -0.125 0.000 4.288 289 I HA 0.188 4.357 4.170 -0.002 0.000 0.331 289 I C 1.918 178.007 176.117 -0.047 0.000 1.322 289 I CA -0.404 60.821 61.300 -0.126 0.000 1.149 289 I CB 0.183 38.035 38.000 -0.248 0.000 1.112 289 I HN -0.288 nan 8.210 nan 0.000 0.403 290 R N 2.977 123.465 120.500 -0.020 0.000 2.119 290 R HA -0.160 4.179 4.340 -0.002 0.000 0.246 290 R C 2.170 178.568 176.300 0.163 0.000 1.146 290 R CA 2.128 58.250 56.100 0.037 0.000 0.962 290 R CB -0.439 29.911 30.300 0.082 0.000 0.863 290 R HN 0.485 nan 8.270 nan 0.000 0.442 291 K N 0.616 121.095 120.400 0.132 0.000 2.280 291 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 291 K C 0.929 177.606 176.600 0.130 0.000 1.047 291 K CA 1.502 57.879 56.287 0.150 0.000 0.942 291 K CB -0.083 32.457 32.500 0.067 0.000 0.739 291 K HN 0.185 nan 8.250 nan 0.000 0.457 292 D N 1.354 121.800 120.400 0.076 0.000 2.137 292 D HA 0.025 4.663 4.640 -0.002 0.000 0.202 292 D C 2.236 178.569 176.300 0.054 0.000 0.970 292 D CA 0.678 54.714 54.000 0.059 0.000 0.837 292 D CB 0.038 40.863 40.800 0.041 0.000 0.981 292 D HN 0.163 nan 8.370 nan 0.000 0.475 293 L N -0.042 121.192 121.223 0.019 0.000 2.093 293 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 293 L C 2.411 179.245 176.870 -0.061 0.000 1.085 293 L CA 0.980 55.788 54.840 -0.054 0.000 0.755 293 L CB -0.583 41.391 42.059 -0.142 0.000 0.904 293 L HN 0.051 nan 8.230 nan 0.000 0.435 294 Y N 0.124 120.434 120.300 0.017 0.000 2.293 294 Y HA -0.146 4.402 4.550 -0.003 0.000 0.291 294 Y C 2.585 178.504 175.900 0.032 0.000 1.137 294 Y CA 1.020 59.139 58.100 0.033 0.000 1.202 294 Y CB -0.427 38.055 38.460 0.037 0.000 0.990 294 Y HN 0.122 nan 8.280 nan 0.000 0.537 295 A N -0.588 122.341 122.820 0.181 0.000 2.167 295 A HA 0.002 4.321 4.320 -0.002 0.000 0.214 295 A C 0.681 178.310 177.584 0.075 0.000 1.151 295 A CA 0.655 52.758 52.037 0.110 0.000 0.735 295 A CB -0.194 18.855 19.000 0.081 0.000 0.802 295 A HN 0.350 nan 8.150 nan 0.000 0.467 296 N N 0.637 119.375 118.700 0.063 0.000 2.733 296 N HA 0.119 4.858 4.740 -0.002 0.000 0.271 296 N C -1.324 174.202 175.510 0.026 0.000 1.720 296 N CA 0.019 53.092 53.050 0.038 0.000 0.803 296 N CB 1.159 39.662 38.487 0.027 0.000 1.208 296 N HN 0.003 nan 8.380 nan 0.000 0.498 297 T N 0.887 115.464 114.554 0.039 0.000 2.733 297 T HA 0.356 4.705 4.350 -0.002 0.000 0.294 297 T C 0.398 175.119 174.700 0.035 0.000 0.956 297 T CA -0.239 61.880 62.100 0.031 0.000 0.987 297 T CB 1.489 70.388 68.868 0.052 0.000 0.920 297 T HN -0.093 nan 8.240 nan 0.000 0.470 298 V N 5.418 125.347 119.914 0.026 0.000 2.513 298 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 298 V C -0.116 175.995 176.094 0.028 0.000 1.035 298 V CA -1.007 61.308 62.300 0.025 0.000 0.889 298 V CB 1.703 33.536 31.823 0.017 0.000 0.988 298 V HN 0.718 nan 8.190 nan 0.000 0.440 299 L N 4.077 125.317 121.223 0.029 0.000 2.325 299 L HA 0.829 5.168 4.340 -0.002 0.000 0.278 299 L C 0.162 177.043 176.870 0.017 0.000 1.023 299 L CA -0.147 54.710 54.840 0.028 0.000 0.811 299 L CB 1.881 43.962 42.059 0.036 0.000 1.249 299 L HN 0.856 nan 8.230 nan 0.000 0.431 300 S N 0.745 116.455 115.700 0.015 0.000 2.618 300 S HA 0.978 5.447 4.470 -0.002 0.000 0.277 300 S C -0.387 174.214 174.600 0.001 0.000 1.138 300 S CA -0.214 57.992 58.200 0.009 0.000 0.844 300 S CB 2.293 65.505 63.200 0.020 0.000 1.127 300 S HN 1.277 nan 8.310 nan 0.000 0.474 301 G N -0.250 108.545 108.800 -0.009 0.000 2.617 301 G HA2 0.374 4.333 3.960 -0.002 0.000 0.686 301 G HA3 0.374 4.333 3.960 -0.002 0.000 0.686 301 G C 0.610 175.475 174.900 -0.058 0.000 1.214 301 G CA -0.086 45.003 45.100 -0.018 0.000 0.796 301 G HN 1.681 nan 8.290 nan 0.000 0.654 302 G N -0.636 108.121 108.800 -0.071 0.000 2.440 302 G HA2 0.004 3.963 3.960 -0.002 0.000 0.218 302 G HA3 0.004 3.963 3.960 -0.002 0.000 0.218 302 G C 1.708 176.488 174.900 -0.199 0.000 1.154 302 G CA 2.224 47.252 45.100 -0.121 0.000 0.767 302 G HN 1.389 nan 8.290 nan 0.000 0.552 303 T N 0.838 115.289 114.554 -0.171 0.000 3.163 303 T HA 0.011 4.359 4.350 -0.002 0.000 0.260 303 T C 2.246 176.796 174.700 -0.250 0.000 1.156 303 T CA 1.484 63.437 62.100 -0.245 0.000 1.072 303 T CB -0.261 68.567 68.868 -0.067 0.000 0.937 303 T HN 0.557 nan 8.240 nan 0.000 0.528 304 T N -1.393 113.061 114.554 -0.168 0.000 3.105 304 T HA 0.251 4.599 4.350 -0.002 0.000 0.253 304 T C 1.522 176.160 174.700 -0.102 0.000 1.047 304 T CA -0.274 61.782 62.100 -0.074 0.000 0.944 304 T CB -0.134 68.722 68.868 -0.021 0.000 1.016 304 T HN 0.097 nan 8.240 nan 0.000 0.544 305 M N 0.727 120.182 119.600 -0.242 0.000 2.618 305 M HA 0.264 4.743 4.480 -0.002 0.000 0.240 305 M C -0.504 175.726 176.300 -0.117 0.000 1.123 305 M CA -0.034 55.156 55.300 -0.184 0.000 1.060 305 M CB -0.877 31.596 32.600 -0.212 0.000 1.535 305 M HN 0.272 nan 8.290 nan 0.000 0.507 306 Y N 1.699 122.003 120.300 0.006 0.000 2.632 306 Y HA 0.124 4.673 4.550 -0.002 0.000 0.329 306 Y C -1.727 174.145 175.900 -0.046 0.000 1.174 306 Y CA -2.370 55.732 58.100 0.004 0.000 1.469 306 Y CB -0.862 37.632 38.460 0.055 0.000 1.242 306 Y HN 0.074 nan 8.280 nan 0.000 0.540 307 P HA 0.050 nan 4.420 nan 0.000 0.264 307 P C 0.771 178.018 177.300 -0.089 0.000 1.183 307 P CA 1.794 64.802 63.100 -0.153 0.000 0.763 307 P CB 0.540 31.950 31.700 -0.485 0.000 0.807 308 G N 2.758 111.525 108.800 -0.056 0.000 2.205 308 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.261 308 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.261 308 G C 0.924 175.846 174.900 0.036 0.000 0.980 308 G CA 0.245 45.338 45.100 -0.012 0.000 0.632 308 G HN 0.556 nan 8.290 nan 0.000 0.533 309 I N 0.756 121.385 120.570 0.099 0.000 2.439 309 I HA 0.157 4.326 4.170 -0.002 0.000 0.251 309 I C 2.911 179.102 176.117 0.123 0.000 1.139 309 I CA 1.834 63.233 61.300 0.166 0.000 1.438 309 I CB -0.197 37.947 38.000 0.240 0.000 1.085 309 I HN 0.356 nan 8.210 nan 0.000 0.427 310 A N 0.489 123.354 122.820 0.075 0.000 1.858 310 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 310 A C 2.001 179.610 177.584 0.041 0.000 1.190 310 A CA 2.107 54.179 52.037 0.058 0.000 0.617 310 A CB -0.847 18.174 19.000 0.036 0.000 0.827 310 A HN 0.457 nan 8.150 nan 0.000 0.443 311 D N -0.913 119.496 120.400 0.015 0.000 2.123 311 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 311 D C 2.148 178.425 176.300 -0.037 0.000 0.992 311 D CA 1.807 55.801 54.000 -0.009 0.000 0.833 311 D CB -0.162 40.624 40.800 -0.024 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N 0.345 120.805 120.500 -0.067 0.000 2.115 312 R HA -0.015 4.323 4.340 -0.002 0.000 0.226 312 R C 2.186 178.396 176.300 -0.150 0.000 1.100 312 R CA 0.691 56.678 56.100 -0.188 0.000 0.980 312 R CB -0.345 29.761 30.300 -0.323 0.000 0.875 312 R HN 0.022 nan 8.270 nan 0.000 0.445 313 M N 0.396 120.016 119.600 0.034 0.000 2.067 313 M HA -0.143 4.335 4.480 -0.002 0.000 0.260 313 M C 2.097 178.453 176.300 0.093 0.000 1.069 313 M CA 1.904 57.296 55.300 0.154 0.000 1.117 313 M CB -0.915 31.805 32.600 0.200 0.000 1.334 313 M HN 0.233 nan 8.290 nan 0.000 0.407 314 Q N 1.125 120.963 119.800 0.062 0.000 1.998 314 Q HA -0.231 4.108 4.340 -0.002 0.000 0.209 314 Q C 1.969 177.986 176.000 0.029 0.000 1.002 314 Q CA 2.338 58.173 55.803 0.054 0.000 0.858 314 Q CB -0.681 28.078 28.738 0.036 0.000 0.932 314 Q HN 0.205 nan 8.270 nan 0.000 0.416 315 K N -0.170 120.221 120.400 -0.015 0.000 2.107 315 K HA -0.239 4.080 4.320 -0.002 0.000 0.211 315 K C 1.649 178.226 176.600 -0.039 0.000 1.049 315 K CA 2.082 58.345 56.287 -0.041 0.000 0.927 315 K CB -0.141 32.310 32.500 -0.083 0.000 0.714 315 K HN 0.422 nan 8.250 nan 0.000 0.452 316 E N -0.097 120.077 120.200 -0.042 0.000 2.170 316 E HA -0.009 4.340 4.350 -0.002 0.000 0.191 316 E C 2.256 178.911 176.600 0.092 0.000 0.981 316 E CA 0.514 56.905 56.400 -0.015 0.000 0.830 316 E CB -0.024 29.618 29.700 -0.098 0.000 0.775 316 E HN 0.397 nan 8.360 nan 0.000 0.470 317 I N 1.112 121.761 120.570 0.133 0.000 2.406 317 I HA -0.162 4.007 4.170 -0.002 0.000 0.249 317 I C 2.084 178.291 176.117 0.151 0.000 1.122 317 I CA 0.897 62.315 61.300 0.196 0.000 1.431 317 I CB -0.151 37.998 38.000 0.247 0.000 1.087 317 I HN 0.006 nan 8.210 nan 0.000 0.424 318 T N 0.903 115.511 114.554 0.090 0.000 2.803 318 T HA -0.183 4.166 4.350 -0.002 0.000 0.269 318 T C 1.963 176.672 174.700 0.015 0.000 1.052 318 T CA 1.417 63.543 62.100 0.043 0.000 1.136 318 T CB -0.226 68.655 68.868 0.022 0.000 0.864 318 T HN 0.474 nan 8.240 nan 0.000 0.467 319 A N 0.986 123.809 122.820 0.005 0.000 1.898 319 A HA 0.161 4.480 4.320 -0.002 0.000 0.214 319 A C 2.181 179.735 177.584 -0.050 0.000 1.183 319 A CA 0.869 52.893 52.037 -0.021 0.000 0.622 319 A CB -0.575 18.409 19.000 -0.027 0.000 0.824 319 A HN 0.456 nan 8.150 nan 0.000 0.444 320 L N -0.248 120.919 121.223 -0.093 0.000 2.217 320 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 320 L C 1.595 178.434 176.870 -0.052 0.000 1.107 320 L CA 0.431 55.104 54.840 -0.278 0.000 0.783 320 L CB -0.521 41.106 42.059 -0.721 0.000 0.919 320 L HN 0.331 nan 8.230 nan 0.000 0.442 321 A N 0.065 122.950 122.820 0.108 0.000 2.407 321 A HA 0.399 4.718 4.320 -0.002 0.000 0.248 321 A C -2.055 175.537 177.584 0.015 0.000 1.082 321 A CA -1.156 50.963 52.037 0.137 0.000 0.785 321 A CB -0.518 18.444 19.000 -0.064 0.000 1.020 321 A HN -0.032 nan 8.150 nan 0.000 0.489 322 P HA -0.013 nan 4.420 nan 0.000 0.266 322 P C 0.572 177.835 177.300 -0.062 0.000 1.180 322 P CA 0.401 63.483 63.100 -0.030 0.000 0.765 322 P CB 0.382 32.055 31.700 -0.045 0.000 0.806 323 S N 0.349 116.028 115.700 -0.035 0.000 2.641 323 S HA -0.068 4.401 4.470 -0.002 0.000 0.239 323 S C 1.103 175.678 174.600 -0.041 0.000 0.972 323 S CA 1.372 59.552 58.200 -0.033 0.000 0.954 323 S CB -0.823 62.366 63.200 -0.018 0.000 0.767 323 S HN 0.657 nan 8.310 nan 0.000 0.539 324 T N -1.568 112.950 114.554 -0.059 0.000 2.954 324 T HA 0.313 4.662 4.350 -0.002 0.000 0.252 324 T C 0.519 175.172 174.700 -0.078 0.000 0.983 324 T CA -0.394 61.672 62.100 -0.055 0.000 0.941 324 T CB 0.043 68.884 68.868 -0.044 0.000 1.141 324 T HN 0.128 nan 8.240 nan 0.000 0.500 325 M N 2.572 122.087 119.600 -0.142 0.000 2.251 325 M HA 0.227 4.706 4.480 -0.002 0.000 0.343 325 M C 0.273 176.512 176.300 -0.101 0.000 1.245 325 M CA 0.149 55.335 55.300 -0.190 0.000 1.061 325 M CB 0.008 32.331 32.600 -0.461 0.000 1.723 325 M HN 0.163 nan 8.290 nan 0.000 0.449 326 K N 3.780 124.154 120.400 -0.043 0.000 2.349 326 K HA 0.412 4.731 4.320 -0.002 0.000 0.288 326 K C -1.073 175.544 176.600 0.029 0.000 1.058 326 K CA -0.108 56.178 56.287 -0.002 0.000 0.953 326 K CB 0.428 32.937 32.500 0.014 0.000 0.997 326 K HN 0.613 nan 8.250 nan 0.000 0.477 327 I N 4.779 125.377 120.570 0.046 0.000 2.389 327 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 327 I C -0.487 175.683 176.117 0.089 0.000 0.999 327 I CA -0.719 60.646 61.300 0.109 0.000 1.129 327 I CB 1.709 39.782 38.000 0.123 0.000 1.288 327 I HN 0.531 nan 8.210 nan 0.000 0.444 328 K N 6.742 127.200 120.400 0.096 0.000 2.559 328 K HA 0.509 4.828 4.320 -0.002 0.000 0.249 328 K C -1.252 175.391 176.600 0.071 0.000 0.958 328 K CA -0.628 55.700 56.287 0.068 0.000 0.901 328 K CB 1.175 33.709 32.500 0.057 0.000 1.124 328 K HN 0.398 nan 8.250 nan 0.000 0.437 329 I N 4.745 125.355 120.570 0.065 0.000 2.472 329 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 329 I C -0.493 175.652 176.117 0.047 0.000 1.016 329 I CA -0.414 60.925 61.300 0.064 0.000 1.348 329 I CB 1.232 39.275 38.000 0.070 0.000 1.417 329 I HN 0.530 nan 8.210 nan 0.000 0.521 330 I N 5.561 126.155 120.570 0.040 0.000 2.465 330 I HA 0.662 4.830 4.170 -0.002 0.000 0.291 330 I C -0.407 175.726 176.117 0.026 0.000 1.014 330 I CA -0.120 61.197 61.300 0.029 0.000 1.093 330 I CB 2.015 40.030 38.000 0.024 0.000 1.267 330 I HN 0.597 nan 8.210 nan 0.000 0.431 331 A N 7.311 130.143 122.820 0.020 0.000 3.156 331 A HA 0.604 4.923 4.320 -0.002 0.000 0.311 331 A C -2.681 174.906 177.584 0.006 0.000 1.129 331 A CA -1.056 50.990 52.037 0.015 0.000 0.809 331 A CB -0.078 18.933 19.000 0.019 0.000 1.257 331 A HN 0.403 nan 8.150 nan 0.000 0.491 332 P HA 0.166 nan 4.420 nan 0.000 0.268 332 P C -2.085 175.209 177.300 -0.010 0.000 1.204 332 P CA -0.776 62.325 63.100 0.001 0.000 0.768 332 P CB 0.909 32.613 31.700 0.006 0.000 0.842 333 P HA -0.068 nan 4.420 nan 0.000 0.231 333 P C 0.380 177.653 177.300 -0.045 0.000 1.158 333 P CA 1.116 64.200 63.100 -0.028 0.000 0.763 333 P CB 0.316 32.003 31.700 -0.022 0.000 0.805 334 E N -0.361 119.815 120.200 -0.039 0.000 2.496 334 E HA 0.065 4.414 4.350 -0.002 0.000 0.200 334 E C 1.332 177.893 176.600 -0.065 0.000 1.016 334 E CA -0.156 56.205 56.400 -0.065 0.000 0.962 334 E CB -0.488 29.194 29.700 -0.030 0.000 1.071 334 E HN 0.249 nan 8.360 nan 0.000 0.457 335 R N 0.791 121.260 120.500 -0.052 0.000 2.389 335 R HA 0.019 4.358 4.340 -0.002 0.000 0.210 335 R C 1.247 177.518 176.300 -0.047 0.000 1.157 335 R CA 0.475 56.554 56.100 -0.034 0.000 1.169 335 R CB 0.077 30.362 30.300 -0.025 0.000 1.004 335 R HN -0.126 nan 8.270 nan 0.000 0.482 336 K N 0.106 120.393 120.400 -0.187 0.000 2.242 336 K HA -0.044 4.275 4.320 -0.002 0.000 0.200 336 K C 0.177 176.547 176.600 -0.384 0.000 1.050 336 K CA 0.790 56.863 56.287 -0.356 0.000 0.981 336 K CB 0.219 32.388 32.500 -0.551 0.000 0.795 336 K HN 0.275 nan 8.250 nan 0.000 0.477 337 Y N 0.897 121.215 120.300 0.030 0.000 2.485 337 Y HA 0.235 4.784 4.550 -0.002 0.000 0.260 337 Y C 1.949 177.920 175.900 0.119 0.000 1.173 337 Y CA -0.534 57.610 58.100 0.074 0.000 1.252 337 Y CB 0.161 38.658 38.460 0.062 0.000 1.123 337 Y HN -0.068 nan 8.280 nan 0.000 0.524 338 S N -0.075 115.738 115.700 0.187 0.000 2.369 338 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 338 S C 2.266 176.941 174.600 0.125 0.000 1.043 338 S CA 1.988 60.267 58.200 0.131 0.000 1.074 338 S CB -0.655 62.588 63.200 0.071 0.000 0.962 338 S HN 0.274 nan 8.310 nan 0.000 0.433 339 V N -0.228 119.759 119.914 0.122 0.000 2.332 339 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 339 V C 1.832 177.969 176.094 0.072 0.000 1.055 339 V CA 1.938 64.288 62.300 0.083 0.000 1.038 339 V CB -0.688 31.187 31.823 0.087 0.000 0.651 339 V HN 0.675 nan 8.190 nan 0.000 0.450 340 W N 0.395 121.715 121.300 0.033 0.000 2.409 340 W HA -0.069 4.590 4.660 -0.002 0.000 0.299 340 W C 2.052 178.559 176.519 -0.019 0.000 1.203 340 W CA 1.341 58.680 57.345 -0.010 0.000 1.298 340 W CB -0.065 29.365 29.460 -0.050 0.000 1.127 340 W HN 0.216 nan 8.180 nan 0.000 0.528 341 I N 0.367 121.017 120.570 0.134 0.000 3.059 341 I HA 0.023 4.192 4.170 -0.002 0.000 0.270 341 I C 2.542 178.575 176.117 -0.139 0.000 1.238 341 I CA 1.160 62.454 61.300 -0.009 0.000 1.478 341 I CB -0.957 37.155 38.000 0.187 0.000 1.097 341 I HN 0.105 nan 8.210 nan 0.000 0.455 342 G N 0.647 109.382 108.800 -0.108 0.000 2.403 342 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 342 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 342 G C 1.727 176.457 174.900 -0.282 0.000 1.154 342 G CA 0.744 45.774 45.100 -0.117 0.000 0.784 342 G HN 0.464 nan 8.290 nan 0.000 0.538 343 G N 0.452 109.029 108.800 -0.372 0.000 2.404 343 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.214 343 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.214 343 G C 2.032 176.592 174.900 -0.568 0.000 1.189 343 G CA 1.438 46.254 45.100 -0.474 0.000 0.789 343 G HN 0.458 nan 8.290 nan 0.000 0.533 344 S N 0.199 115.447 115.700 -0.754 0.000 2.392 344 S HA -0.153 4.316 4.470 -0.002 0.000 0.232 344 S C 2.357 176.749 174.600 -0.347 0.000 1.041 344 S CA 1.434 59.272 58.200 -0.602 0.000 1.026 344 S CB -0.297 62.437 63.200 -0.777 0.000 0.845 344 S HN 0.374 nan 8.310 nan 0.000 0.465 345 I N 0.774 121.153 120.570 -0.318 0.000 2.193 345 I HA -0.108 4.060 4.170 -0.002 0.000 0.240 345 I C 2.478 178.376 176.117 -0.364 0.000 1.084 345 I CA 0.974 62.125 61.300 -0.249 0.000 1.365 345 I CB -0.371 37.525 38.000 -0.174 0.000 1.064 345 I HN 0.346 nan 8.210 nan 0.000 0.410 346 L N 1.186 122.076 121.223 -0.556 0.000 1.955 346 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 346 L C 2.483 178.877 176.870 -0.793 0.000 1.072 346 L CA 2.359 56.734 54.840 -0.775 0.000 0.755 346 L CB -0.726 40.804 42.059 -0.881 0.000 0.888 346 L HN 0.245 nan 8.230 nan 0.000 0.432 347 A N -0.929 121.413 122.820 -0.798 0.000 2.248 347 A HA -0.071 4.247 4.320 -0.002 0.000 0.210 347 A C 2.007 179.520 177.584 -0.119 0.000 1.174 347 A CA 1.227 52.935 52.037 -0.548 0.000 0.750 347 A CB -0.498 18.357 19.000 -0.242 0.000 0.780 347 A HN 0.714 nan 8.150 nan 0.000 0.478 348 S N -1.014 114.594 115.700 -0.154 0.000 2.502 348 S HA 0.313 4.782 4.470 -0.002 0.000 0.215 348 S C 0.476 175.057 174.600 -0.031 0.000 1.009 348 S CA -0.424 57.749 58.200 -0.045 0.000 0.908 348 S CB -0.389 62.781 63.200 -0.050 0.000 0.801 348 S HN 0.359 nan 8.310 nan 0.000 0.505 349 L N 2.193 123.369 121.223 -0.078 0.000 2.456 349 L HA 0.245 4.584 4.340 -0.002 0.000 0.272 349 L C 1.523 178.401 176.870 0.014 0.000 1.189 349 L CA -0.347 54.468 54.840 -0.042 0.000 0.846 349 L CB 0.481 42.488 42.059 -0.088 0.000 1.111 349 L HN 0.121 nan 8.230 nan 0.000 0.475 350 S N 0.306 116.015 115.700 0.015 0.000 2.447 350 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 350 S C 1.770 176.375 174.600 0.009 0.000 1.006 350 S CA 1.241 59.456 58.200 0.026 0.000 0.957 350 S CB -0.105 63.106 63.200 0.018 0.000 0.773 350 S HN 0.866 nan 8.310 nan 0.000 0.507 351 T N 1.263 115.815 114.554 -0.004 0.000 2.649 351 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 351 T C 1.322 175.975 174.700 -0.078 0.000 1.036 351 T CA 1.602 63.687 62.100 -0.025 0.000 1.157 351 T CB -0.473 68.386 68.868 -0.015 0.000 0.861 351 T HN 0.480 nan 8.240 nan 0.000 0.445 352 F N 1.557 121.354 119.950 -0.255 0.000 2.259 352 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 352 F C 2.463 177.958 175.800 -0.508 0.000 1.088 352 F CA 0.794 58.519 58.000 -0.458 0.000 1.358 352 F CB -0.409 38.273 39.000 -0.530 0.000 1.040 352 F HN -0.002 nan 8.300 nan 0.000 0.505 353 Q N 0.429 120.089 119.800 -0.234 0.000 2.364 353 Q HA -0.134 4.205 4.340 -0.002 0.000 0.209 353 Q C 0.072 175.983 176.000 -0.149 0.000 0.977 353 Q CA 0.959 56.736 55.803 -0.042 0.000 0.885 353 Q CB -0.324 28.514 28.738 0.166 0.000 0.941 353 Q HN 0.330 nan 8.270 nan 0.000 0.464 354 Q N -0.634 119.021 119.800 -0.241 0.000 2.563 354 Q HA 0.318 4.657 4.340 -0.002 0.000 0.232 354 Q C -0.078 175.699 176.000 -0.373 0.000 1.106 354 Q CA 0.026 55.717 55.803 -0.187 0.000 0.913 354 Q CB 0.971 29.645 28.738 -0.106 0.000 1.175 354 Q HN 0.383 nan 8.270 nan 0.000 0.540 355 M N -0.792 118.483 119.600 -0.541 0.000 1.597 355 M HA 0.058 4.537 4.480 -0.002 0.000 0.334 355 M C -1.176 174.762 176.300 -0.603 0.000 0.851 355 M CA 0.018 54.897 55.300 -0.701 0.000 1.118 355 M CB 0.553 32.388 32.600 -1.275 0.000 2.245 355 M HN 0.399 nan 8.290 nan 0.000 0.879 356 W N 2.208 123.250 121.300 -0.430 0.000 2.034 356 W HA 0.419 5.079 4.660 -0.001 0.000 0.357 356 W C -0.082 176.476 176.519 0.065 0.000 1.326 356 W CA -0.130 57.160 57.345 -0.092 0.000 1.318 356 W CB 0.190 29.615 29.460 -0.058 0.000 1.193 356 W HN -0.022 nan 8.180 nan 0.000 0.620 357 I N 2.275 123.135 120.570 0.484 0.000 2.339 357 I HA 0.182 4.351 4.170 -0.002 0.000 0.290 357 I C 0.262 176.591 176.117 0.353 0.000 0.994 357 I CA -0.631 60.872 61.300 0.340 0.000 1.191 357 I CB 0.816 39.028 38.000 0.354 0.000 1.343 357 I HN 0.321 nan 8.210 nan 0.000 0.458 358 S N 5.371 121.180 115.700 0.181 0.000 2.713 358 S HA 0.393 4.861 4.470 -0.002 0.000 0.283 358 S C 0.993 175.534 174.600 -0.098 0.000 1.161 358 S CA -0.793 57.463 58.200 0.095 0.000 0.999 358 S CB 1.991 65.218 63.200 0.045 0.000 1.039 358 S HN 0.497 nan 8.310 nan 0.000 0.548 359 K N 1.120 121.452 120.400 -0.114 0.000 2.020 359 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 359 K C 2.241 178.714 176.600 -0.211 0.000 1.050 359 K CA 2.227 58.348 56.287 -0.276 0.000 0.929 359 K CB -1.037 31.425 32.500 -0.063 0.000 0.714 359 K HN 0.874 nan 8.250 nan 0.000 0.443 360 Q N 0.260 119.997 119.800 -0.106 0.000 2.062 360 Q HA -0.220 4.119 4.340 -0.002 0.000 0.209 360 Q C 2.053 177.995 176.000 -0.096 0.000 0.996 360 Q CA 2.057 57.811 55.803 -0.081 0.000 0.859 360 Q CB -0.405 28.305 28.738 -0.047 0.000 0.920 360 Q HN 0.462 nan 8.270 nan 0.000 0.415 361 E N -0.051 120.099 120.200 -0.083 0.000 2.106 361 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 361 E C 1.806 178.343 176.600 -0.105 0.000 0.984 361 E CA 0.938 57.299 56.400 -0.064 0.000 0.806 361 E CB -0.194 29.503 29.700 -0.006 0.000 0.750 361 E HN 0.361 nan 8.360 nan 0.000 0.458 362 Y N 2.384 122.491 120.300 -0.322 0.000 2.224 362 Y HA -0.234 4.315 4.550 -0.002 0.000 0.289 362 Y C 1.741 177.498 175.900 -0.238 0.000 1.146 362 Y CA 1.542 59.419 58.100 -0.372 0.000 1.182 362 Y CB -0.055 37.852 38.460 -0.922 0.000 0.983 362 Y HN -0.038 nan 8.280 nan 0.000 0.524 363 D N 0.061 120.272 120.400 -0.314 0.000 2.097 363 D HA -0.216 4.422 4.640 -0.002 0.000 0.195 363 D C 2.104 178.263 176.300 -0.236 0.000 0.989 363 D CA 1.588 55.423 54.000 -0.275 0.000 0.827 363 D CB -0.351 40.362 40.800 -0.146 0.000 0.966 363 D HN 0.616 nan 8.370 nan 0.000 0.456 364 E N 0.644 120.741 120.200 -0.172 0.000 2.033 364 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 364 E C 1.754 178.267 176.600 -0.145 0.000 1.011 364 E CA 1.828 58.154 56.400 -0.124 0.000 0.815 364 E CB 0.177 29.825 29.700 -0.086 0.000 0.755 364 E HN 0.105 nan 8.360 nan 0.000 0.451 365 S N -0.745 114.851 115.700 -0.173 0.000 2.452 365 S HA 0.387 4.856 4.470 -0.002 0.000 0.225 365 S C 0.850 175.321 174.600 -0.214 0.000 1.057 365 S CA 0.264 58.375 58.200 -0.149 0.000 0.949 365 S CB 0.952 64.095 63.200 -0.096 0.000 0.836 365 S HN 0.715 nan 8.310 nan 0.000 0.518 366 G N 1.655 110.226 108.800 -0.381 0.000 2.352 366 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.324 366 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.324 366 G C -2.660 172.034 174.900 -0.343 0.000 1.249 366 G CA -0.228 44.584 45.100 -0.480 0.000 1.053 366 G HN 0.056 nan 8.290 nan 0.000 0.492 367 P HA 0.059 nan 4.420 nan 0.000 0.225 367 P C 1.819 179.110 177.300 -0.015 0.000 1.156 367 P CA 1.775 64.994 63.100 0.199 0.000 0.787 367 P CB 0.152 31.973 31.700 0.202 0.000 0.802 368 S N 0.210 115.852 115.700 -0.095 0.000 2.365 368 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 368 S C 1.877 176.306 174.600 -0.286 0.000 1.039 368 S CA 0.783 58.848 58.200 -0.224 0.000 1.033 368 S CB -1.161 62.005 63.200 -0.056 0.000 0.887 368 S HN 0.068 nan 8.310 nan 0.000 0.447 369 I N 1.963 122.470 120.570 -0.105 0.000 2.358 369 I HA -0.236 3.933 4.170 -0.002 0.000 0.257 369 I C 1.675 177.766 176.117 -0.044 0.000 1.123 369 I CA 1.431 62.708 61.300 -0.039 0.000 1.393 369 I CB -0.174 37.837 38.000 0.019 0.000 1.073 369 I HN 0.240 nan 8.210 nan 0.000 0.437 370 V N -0.068 119.778 119.914 -0.114 0.000 2.469 370 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 370 V C 2.332 178.407 176.094 -0.033 0.000 1.064 370 V CA 1.983 64.237 62.300 -0.077 0.000 1.066 370 V CB -1.493 30.279 31.823 -0.086 0.000 0.667 370 V HN 0.488 nan 8.190 nan 0.000 0.461 371 H N 0.507 119.607 119.070 0.050 0.000 2.495 371 H HA 0.105 4.660 4.556 -0.002 0.000 0.287 371 H C 2.413 177.786 175.328 0.074 0.000 1.033 371 H CA 1.033 57.112 56.048 0.052 0.000 1.307 371 H CB -0.115 29.678 29.762 0.052 0.000 1.401 371 H HN 0.421 nan 8.280 nan 0.000 0.555 372 R N 0.727 121.314 120.500 0.146 0.000 2.075 372 R HA 0.085 4.424 4.340 -0.002 0.000 0.220 372 R C 1.821 178.204 176.300 0.138 0.000 1.118 372 R CA 0.431 56.609 56.100 0.129 0.000 0.986 372 R CB 0.091 30.443 30.300 0.086 0.000 0.884 372 R HN 0.261 nan 8.270 nan 0.000 0.439 373 K N 0.068 120.541 120.400 0.122 0.000 2.379 373 K HA 0.138 4.457 4.320 -0.002 0.000 0.194 373 K C 0.510 177.239 176.600 0.215 0.000 1.031 373 K CA 0.252 56.634 56.287 0.159 0.000 1.037 373 K CB 0.482 33.075 32.500 0.156 0.000 0.824 373 K HN 0.054 nan 8.250 nan 0.000 0.516 374 C N 2.117 121.487 119.300 0.116 0.000 2.626 374 C HA 0.470 4.929 4.460 -0.002 0.000 0.356 374 C C -0.613 174.493 174.990 0.193 0.000 1.398 374 C CA -0.691 58.332 59.018 0.008 0.000 1.678 374 C CB -1.903 25.623 27.740 -0.356 0.000 2.430 374 C HN 0.260 nan 8.230 nan 0.000 0.561 375 F N 0.000 120.008 119.950 0.096 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.058 58.000 0.097 0.000 1.383 375 F CB 0.000 39.045 39.000 0.075 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574