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 3lp7_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.320 176.300 0.034 0.000 0.893 6 R CA 0.000 56.130 56.100 0.050 0.000 0.921 6 R CB 0.000 30.337 30.300 0.061 0.000 0.687 7 T N -1.065 113.505 114.554 0.026 0.000 2.868 7 T HA 0.782 5.144 4.350 0.021 0.000 0.306 7 T C -0.806 173.869 174.700 -0.041 0.000 1.224 7 T CA -0.872 61.222 62.100 -0.010 0.000 1.012 7 T CB 1.412 70.284 68.868 0.005 0.000 1.221 7 T HN 0.352 nan 8.240 nan 0.000 0.499 8 I N 0.406 120.911 120.570 -0.109 0.000 2.693 8 I HA 0.724 4.906 4.170 0.021 0.000 0.303 8 I C 0.461 176.540 176.117 -0.063 0.000 1.025 8 I CA -1.254 59.942 61.300 -0.173 0.000 1.086 8 I CB 2.299 40.031 38.000 -0.446 0.000 1.268 8 I HN 0.991 nan 8.210 nan 0.000 0.440 9 G N 5.170 113.936 108.800 -0.057 0.000 2.866 9 G HA2 0.627 4.600 3.960 0.021 0.000 0.291 9 G HA3 0.627 4.600 3.960 0.021 0.000 0.291 9 G C -0.979 173.895 174.900 -0.043 0.000 1.476 9 G CA -0.256 44.843 45.100 -0.001 0.000 1.048 9 G HN 0.259 nan 8.290 nan 0.000 0.542 10 I N 3.010 123.610 120.570 0.050 0.000 2.441 10 I HA 0.414 4.596 4.170 0.021 0.000 0.287 10 I C 0.447 176.602 176.117 0.064 0.000 1.049 10 I CA -0.764 60.555 61.300 0.032 0.000 1.381 10 I CB 1.264 39.278 38.000 0.023 0.000 1.409 10 I HN 0.473 nan 8.210 nan 0.000 0.523 11 I N 2.965 123.548 120.570 0.021 0.000 2.534 11 I HA 0.631 4.813 4.170 0.021 0.000 0.286 11 I C 0.014 176.151 176.117 0.033 0.000 1.094 11 I CA -0.784 60.530 61.300 0.023 0.000 1.055 11 I CB 1.579 39.558 38.000 -0.034 0.000 1.225 11 I HN 0.575 nan 8.210 nan 0.000 0.435 12 G N 4.116 112.935 108.800 0.031 0.000 2.390 12 G HA2 0.599 4.571 3.960 0.021 0.000 0.270 12 G HA3 0.599 4.571 3.960 0.021 0.000 0.270 12 G C -0.174 174.769 174.900 0.072 0.000 1.211 12 G CA -0.458 44.672 45.100 0.049 0.000 0.842 12 G HN 1.005 nan 8.290 nan 0.000 0.519 13 A N 4.436 127.358 122.820 0.171 0.000 2.978 13 A HA 0.612 4.945 4.320 0.021 0.000 0.341 13 A C -2.264 175.603 177.584 0.472 0.000 1.105 13 A CA -1.292 50.975 52.037 0.384 0.000 0.819 13 A CB 1.138 20.362 19.000 0.374 0.000 1.080 13 A HN 0.479 nan 8.150 nan 0.000 0.476 14 P HA 0.219 nan 4.420 nan 0.000 0.256 14 P C -1.023 176.561 177.300 0.474 0.000 1.688 14 P CA 0.364 63.672 63.100 0.347 0.000 1.162 14 P CB -0.459 31.377 31.700 0.227 0.000 1.870 15 F N 2.560 122.592 119.950 0.136 0.000 2.556 15 F HA 0.398 4.938 4.527 0.020 0.000 0.314 15 F C 0.745 176.514 175.800 -0.050 0.000 1.106 15 F CA -0.461 57.490 58.000 -0.082 0.000 0.911 15 F CB 2.279 41.003 39.000 -0.460 0.000 1.190 15 F HN 0.096 nan 8.300 nan 0.000 0.448 16 S N 2.405 117.589 115.700 -0.859 0.000 2.649 16 S HA 0.155 4.638 4.470 0.021 0.000 0.246 16 S C 1.011 175.189 174.600 -0.704 0.000 1.057 16 S CA -0.323 57.535 58.200 -0.570 0.000 1.051 16 S CB -0.032 62.985 63.200 -0.306 0.000 1.018 16 S HN 0.528 nan 8.310 nan 0.000 0.569 17 K N 2.008 121.673 120.400 -1.225 0.000 2.589 17 K HA 0.104 4.436 4.320 0.021 0.000 0.195 17 K C 1.522 177.993 176.600 -0.215 0.000 1.040 17 K CA 0.806 56.725 56.287 -0.614 0.000 0.950 17 K CB -0.886 31.352 32.500 -0.437 0.000 0.781 17 K HN 0.616 nan 8.250 nan 0.000 0.486 18 G N 0.753 109.465 108.800 -0.147 0.000 2.880 18 G HA2 -0.075 3.898 3.960 0.021 0.000 0.209 18 G HA3 -0.075 3.898 3.960 0.021 0.000 0.209 18 G C 0.341 175.130 174.900 -0.186 0.000 1.157 18 G CA 0.144 45.273 45.100 0.048 0.000 0.779 18 G HN 0.400 nan 8.290 nan 0.000 0.539 19 Q N -2.195 117.409 119.800 -0.327 0.000 2.648 19 Q HA 0.515 4.867 4.340 0.021 0.000 0.300 19 Q C -2.681 173.173 176.000 -0.244 0.000 0.954 19 Q CA -1.476 54.058 55.803 -0.448 0.000 0.757 19 Q CB 1.136 29.287 28.738 -0.979 0.000 1.482 19 Q HN -0.128 nan 8.270 nan 0.000 0.437 20 P HA -0.051 nan 4.420 nan 0.000 0.213 20 P C -0.733 176.514 177.300 -0.090 0.000 1.170 20 P CA 1.006 64.047 63.100 -0.098 0.000 0.893 20 P CB 0.131 31.799 31.700 -0.053 0.000 0.784 21 R N 0.030 120.484 120.500 -0.076 0.000 2.484 21 R HA 0.290 4.643 4.340 0.021 0.000 0.293 21 R C 1.714 177.971 176.300 -0.071 0.000 1.023 21 R CA 0.565 56.633 56.100 -0.054 0.000 1.037 21 R CB -0.493 29.792 30.300 -0.025 0.000 0.951 21 R HN 0.133 nan 8.270 nan 0.000 0.418 22 G N 2.130 110.895 108.800 -0.059 0.000 2.408 22 G HA2 -0.164 3.809 3.960 0.021 0.000 0.215 22 G HA3 -0.164 3.809 3.960 0.021 0.000 0.215 22 G C 1.474 176.348 174.900 -0.043 0.000 1.156 22 G CA 0.395 45.456 45.100 -0.066 0.000 0.793 22 G HN 0.725 nan 8.290 nan 0.000 0.535 23 G N 0.601 109.388 108.800 -0.021 0.000 2.581 23 G HA2 -0.254 3.719 3.960 0.021 0.000 0.223 23 G HA3 -0.254 3.719 3.960 0.021 0.000 0.223 23 G C 1.721 176.623 174.900 0.004 0.000 1.094 23 G CA 1.083 46.181 45.100 -0.004 0.000 0.736 23 G HN 0.397 nan 8.290 nan 0.000 0.588 24 V N 1.233 121.145 119.914 -0.004 0.000 2.688 24 V HA -0.165 3.968 4.120 0.021 0.000 0.256 24 V C 2.600 178.711 176.094 0.028 0.000 1.084 24 V CA 2.628 64.936 62.300 0.014 0.000 1.103 24 V CB -0.305 31.521 31.823 0.006 0.000 0.688 24 V HN 0.684 nan 8.190 nan 0.000 0.480 25 E N -0.338 119.870 120.200 0.014 0.000 2.409 25 E HA -0.128 4.235 4.350 0.021 0.000 0.198 25 E C 1.745 178.385 176.600 0.066 0.000 1.024 25 E CA 0.748 57.180 56.400 0.053 0.000 0.861 25 E CB -0.313 29.412 29.700 0.041 0.000 0.788 25 E HN 0.551 nan 8.360 nan 0.000 0.521 26 E N 0.660 120.887 120.200 0.045 0.000 2.481 26 E HA 0.054 4.416 4.350 0.021 0.000 0.195 26 E C 1.934 178.561 176.600 0.046 0.000 1.047 26 E CA 0.647 57.072 56.400 0.042 0.000 0.867 26 E CB -0.253 29.465 29.700 0.030 0.000 0.858 26 E HN 0.420 nan 8.360 nan 0.000 0.513 27 G N 2.921 111.753 108.800 0.054 0.000 2.631 27 G HA2 -0.270 3.703 3.960 0.021 0.000 0.219 27 G HA3 -0.270 3.703 3.960 0.021 0.000 0.219 27 G C -0.794 174.136 174.900 0.050 0.000 1.214 27 G CA 0.869 46.001 45.100 0.053 0.000 0.785 27 G HN 0.300 nan 8.290 nan 0.000 0.596 28 P HA -0.095 nan 4.420 nan 0.000 0.217 28 P C 2.061 179.382 177.300 0.036 0.000 1.151 28 P CA 2.123 65.253 63.100 0.051 0.000 0.849 28 P CB -0.297 31.441 31.700 0.063 0.000 0.787 29 T N -0.416 114.160 114.554 0.036 0.000 2.674 29 T HA -0.134 4.229 4.350 0.021 0.000 0.265 29 T C 1.821 176.534 174.700 0.022 0.000 1.039 29 T CA 2.024 64.139 62.100 0.026 0.000 1.150 29 T CB -1.267 67.617 68.868 0.026 0.000 0.864 29 T HN 0.038 nan 8.240 nan 0.000 0.427 30 V N 0.431 120.360 119.914 0.025 0.000 2.515 30 V HA -0.013 4.120 4.120 0.021 0.000 0.250 30 V C 2.328 178.434 176.094 0.020 0.000 1.058 30 V CA 1.331 63.644 62.300 0.022 0.000 1.064 30 V CB -1.247 30.591 31.823 0.025 0.000 0.675 30 V HN 0.388 nan 8.190 nan 0.000 0.461 31 L N -0.504 120.731 121.223 0.021 0.000 2.072 31 L HA -0.026 4.327 4.340 0.021 0.000 0.205 31 L C 3.104 179.981 176.870 0.012 0.000 1.079 31 L CA 1.695 56.545 54.840 0.016 0.000 0.752 31 L CB -0.552 41.517 42.059 0.018 0.000 0.906 31 L HN 0.183 nan 8.230 nan 0.000 0.436 32 R N 0.151 120.658 120.500 0.013 0.000 2.115 32 R HA -0.132 4.220 4.340 0.021 0.000 0.230 32 R C 2.226 178.529 176.300 0.005 0.000 1.111 32 R CA 1.048 57.153 56.100 0.007 0.000 0.976 32 R CB -0.090 30.214 30.300 0.007 0.000 0.870 32 R HN 0.314 nan 8.270 nan 0.000 0.445 33 K N 0.107 120.512 120.400 0.008 0.000 2.211 33 K HA -0.014 4.319 4.320 0.021 0.000 0.203 33 K C 1.704 178.308 176.600 0.007 0.000 1.050 33 K CA 1.017 57.308 56.287 0.007 0.000 0.945 33 K CB 0.091 32.596 32.500 0.010 0.000 0.732 33 K HN 0.094 nan 8.250 nan 0.000 0.451 34 A N 0.538 123.363 122.820 0.008 0.000 2.239 34 A HA 0.116 4.449 4.320 0.021 0.000 0.209 34 A C 1.202 178.789 177.584 0.005 0.000 1.171 34 A CA 0.845 52.887 52.037 0.009 0.000 0.768 34 A CB -0.559 18.448 19.000 0.012 0.000 0.790 34 A HN 0.397 nan 8.150 nan 0.000 0.478 35 G N -1.328 107.473 108.800 0.002 0.000 2.182 35 G HA2 -0.236 3.737 3.960 0.021 0.000 0.248 35 G HA3 -0.236 3.737 3.960 0.021 0.000 0.248 35 G C 0.612 175.509 174.900 -0.006 0.000 1.042 35 G CA 0.473 45.572 45.100 -0.003 0.000 0.775 35 G HN 0.806 nan 8.290 nan 0.000 0.501 36 L N -0.133 121.087 121.223 -0.005 0.000 2.012 36 L HA 0.092 4.445 4.340 0.021 0.000 0.210 36 L C 2.752 179.609 176.870 -0.022 0.000 1.073 36 L CA 2.596 57.431 54.840 -0.009 0.000 0.748 36 L CB -0.402 41.654 42.059 -0.003 0.000 0.891 36 L HN 0.444 nan 8.230 nan 0.000 0.431 37 L N -1.005 120.203 121.223 -0.024 0.000 2.141 37 L HA -0.182 4.170 4.340 0.021 0.000 0.209 37 L C 2.455 179.303 176.870 -0.037 0.000 1.094 37 L CA 0.967 55.785 54.840 -0.037 0.000 0.763 37 L CB -0.495 41.546 42.059 -0.031 0.000 0.908 37 L HN 0.273 nan 8.230 nan 0.000 0.437 38 E N -0.112 120.073 120.200 -0.026 0.000 2.046 38 E HA -0.130 4.233 4.350 0.021 0.000 0.190 38 E C 2.135 178.721 176.600 -0.022 0.000 0.982 38 E CA 0.721 57.108 56.400 -0.022 0.000 0.800 38 E CB -0.103 29.588 29.700 -0.015 0.000 0.756 38 E HN 0.145 nan 8.360 nan 0.000 0.449 39 K N 0.584 120.973 120.400 -0.019 0.000 2.113 39 K HA -0.117 4.215 4.320 0.021 0.000 0.208 39 K C 2.194 178.780 176.600 -0.024 0.000 1.047 39 K CA 0.946 57.223 56.287 -0.016 0.000 0.928 39 K CB -0.506 31.988 32.500 -0.010 0.000 0.716 39 K HN 0.215 nan 8.250 nan 0.000 0.446 40 L N 0.902 122.102 121.223 -0.038 0.000 2.005 40 L HA -0.167 4.185 4.340 0.021 0.000 0.207 40 L C 2.463 179.296 176.870 -0.061 0.000 1.072 40 L CA 1.371 56.173 54.840 -0.063 0.000 0.744 40 L CB -0.438 41.550 42.059 -0.118 0.000 0.895 40 L HN 0.154 nan 8.230 nan 0.000 0.433 41 K N 0.226 120.593 120.400 -0.056 0.000 2.152 41 K HA -0.212 4.120 4.320 0.021 0.000 0.206 41 K C 1.843 178.426 176.600 -0.028 0.000 1.048 41 K CA 1.406 57.667 56.287 -0.044 0.000 0.933 41 K CB -0.154 32.323 32.500 -0.038 0.000 0.721 41 K HN 0.396 nan 8.250 nan 0.000 0.447 42 E N 0.673 120.859 120.200 -0.022 0.000 2.333 42 E HA -0.145 4.218 4.350 0.021 0.000 0.198 42 E C 0.540 177.135 176.600 -0.008 0.000 1.007 42 E CA 0.795 57.188 56.400 -0.011 0.000 0.845 42 E CB 0.111 29.806 29.700 -0.009 0.000 0.766 42 E HN 0.389 nan 8.360 nan 0.000 0.507 43 Q N 0.095 119.884 119.800 -0.017 0.000 2.293 43 Q HA 0.118 4.470 4.340 0.021 0.000 0.216 43 Q C 0.006 176.000 176.000 -0.011 0.000 1.003 43 Q CA -0.466 55.327 55.803 -0.016 0.000 0.995 43 Q CB 0.562 29.283 28.738 -0.029 0.000 1.172 43 Q HN 0.036 nan 8.270 nan 0.000 0.518 44 E N -0.728 119.471 120.200 -0.003 0.000 2.651 44 E HA 0.109 4.472 4.350 0.021 0.000 0.236 44 E C -0.930 175.670 176.600 0.001 0.000 1.422 44 E CA -0.072 56.332 56.400 0.007 0.000 1.534 44 E CB -0.542 29.172 29.700 0.023 0.000 1.381 44 E HN 0.216 nan 8.360 nan 0.000 0.435 45 C N 1.289 120.574 119.300 -0.025 0.000 2.341 45 C HA 0.352 4.825 4.460 0.021 0.000 0.338 45 C C -0.087 174.865 174.990 -0.063 0.000 1.257 45 C CA -1.031 57.953 59.018 -0.058 0.000 1.883 45 C CB 0.564 28.234 27.740 -0.117 0.000 2.334 45 C HN 0.506 nan 8.230 nan 0.000 0.524 46 D N 2.651 123.013 120.400 -0.064 0.000 2.443 46 D HA 0.353 5.005 4.640 0.021 0.000 0.221 46 D C -0.774 175.481 176.300 -0.075 0.000 1.097 46 D CA 0.112 54.081 54.000 -0.052 0.000 0.865 46 D CB 1.087 41.871 40.800 -0.027 0.000 1.034 46 D HN 0.315 nan 8.370 nan 0.000 0.511 47 V N 4.518 124.385 119.914 -0.078 0.000 2.427 47 V HA 0.394 4.527 4.120 0.021 0.000 0.286 47 V C 0.228 176.296 176.094 -0.044 0.000 1.034 47 V CA -0.650 61.599 62.300 -0.084 0.000 0.893 47 V CB 1.779 33.540 31.823 -0.104 0.000 0.982 47 V HN 0.297 nan 8.190 nan 0.000 0.452 48 K N 2.737 123.136 120.400 -0.002 0.000 2.545 48 K HA 0.404 4.736 4.320 0.021 0.000 0.252 48 K C -1.129 175.523 176.600 0.086 0.000 0.948 48 K CA -0.605 55.686 56.287 0.006 0.000 0.827 48 K CB 2.161 34.674 32.500 0.022 0.000 1.128 48 K HN 0.787 nan 8.250 nan 0.000 0.429 49 D N 1.708 122.111 120.400 0.004 0.000 2.317 49 D HA 0.129 4.781 4.640 0.021 0.000 0.234 49 D C -0.108 176.212 176.300 0.032 0.000 1.112 49 D CA -0.238 53.801 54.000 0.065 0.000 0.840 49 D CB 0.489 41.293 40.800 0.008 0.000 1.078 49 D HN 0.313 nan 8.370 nan 0.000 0.486 50 Y N 3.028 123.302 120.300 -0.043 0.000 2.462 50 Y HA 0.324 4.887 4.550 0.021 0.000 0.293 50 Y C 1.634 177.503 175.900 -0.053 0.000 1.195 50 Y CA 0.394 58.467 58.100 -0.045 0.000 1.276 50 Y CB -0.128 38.307 38.460 -0.042 0.000 1.082 50 Y HN 0.678 nan 8.280 nan 0.000 0.514 51 G N 0.239 109.084 108.800 0.075 0.000 2.796 51 G HA2 -0.227 3.745 3.960 0.021 0.000 0.226 51 G HA3 -0.227 3.745 3.960 0.021 0.000 0.226 51 G C -1.028 173.872 174.900 -0.000 0.000 1.381 51 G CA -0.717 44.393 45.100 0.016 0.000 0.867 51 G HN 0.138 nan 8.290 nan 0.000 0.552 52 D N 0.393 120.774 120.400 -0.031 0.000 2.277 52 D HA 0.413 5.066 4.640 0.021 0.000 0.249 52 D C 1.040 177.247 176.300 -0.155 0.000 1.134 52 D CA -0.107 53.856 54.000 -0.062 0.000 0.863 52 D CB 1.175 41.953 40.800 -0.037 0.000 1.143 52 D HN 0.455 nan 8.370 nan 0.000 0.458 53 L N 4.264 125.316 121.223 -0.285 0.000 2.453 53 L HA 0.154 4.507 4.340 0.021 0.000 0.272 53 L C -1.723 174.753 176.870 -0.657 0.000 1.182 53 L CA -1.289 53.247 54.840 -0.507 0.000 0.858 53 L CB 0.264 41.880 42.059 -0.739 0.000 1.120 53 L HN 0.137 nan 8.230 nan 0.000 0.474 54 P HA 0.147 nan 4.420 nan 0.000 0.283 54 P C -0.982 176.172 177.300 -0.243 0.000 1.412 54 P CA -0.331 62.610 63.100 -0.264 0.000 0.912 54 P CB 0.187 31.804 31.700 -0.138 0.000 1.132 55 F N 2.682 122.649 119.950 0.029 0.000 2.405 55 F HA 0.354 4.894 4.527 0.022 0.000 0.358 55 F C 1.435 177.260 175.800 0.042 0.000 1.151 55 F CA -0.816 57.205 58.000 0.036 0.000 1.161 55 F CB 0.017 39.090 39.000 0.122 0.000 1.245 55 F HN 0.339 nan 8.300 nan 0.000 0.545 56 A N 2.937 125.872 122.820 0.192 0.000 2.561 56 A HA -0.022 4.310 4.320 0.021 0.000 0.234 56 A C 0.461 178.120 177.584 0.124 0.000 1.055 56 A CA -0.195 51.910 52.037 0.112 0.000 0.756 56 A CB -0.042 18.995 19.000 0.063 0.000 0.986 56 A HN 0.663 nan 8.150 nan 0.000 0.505 57 D N 1.737 122.192 120.400 0.091 0.000 2.312 57 D HA 0.259 4.912 4.640 0.021 0.000 0.252 57 D C -0.533 175.804 176.300 0.062 0.000 1.150 57 D CA -0.055 53.994 54.000 0.081 0.000 0.870 57 D CB 0.444 41.280 40.800 0.060 0.000 1.153 57 D HN 0.257 nan 8.370 nan 0.000 0.457 58 I N 6.782 127.391 120.570 0.064 0.000 2.442 58 I HA 0.161 4.344 4.170 0.021 0.000 0.279 58 I C -1.645 174.500 176.117 0.046 0.000 1.081 58 I CA -2.113 59.217 61.300 0.050 0.000 1.197 58 I CB 0.625 38.657 38.000 0.052 0.000 1.394 58 I HN 0.195 nan 8.210 nan 0.000 0.488 59 P HA -0.066 nan 4.420 nan 0.000 0.216 59 P C 0.387 177.708 177.300 0.034 0.000 1.153 59 P CA 1.217 64.336 63.100 0.033 0.000 0.848 59 P CB 0.267 31.984 31.700 0.028 0.000 0.787 60 N N 1.355 120.076 118.700 0.035 0.000 2.602 60 N HA 0.063 4.816 4.740 0.021 0.000 0.238 60 N C -0.583 174.955 175.510 0.048 0.000 1.084 60 N CA 0.319 53.392 53.050 0.039 0.000 0.952 60 N CB 0.116 38.624 38.487 0.035 0.000 1.244 60 N HN 0.015 nan 8.380 nan 0.000 0.512 61 D N 0.840 121.272 120.400 0.054 0.000 2.846 61 D HA 0.112 4.765 4.640 0.021 0.000 0.279 61 D C -0.611 175.735 176.300 0.077 0.000 1.222 61 D CA -0.188 53.854 54.000 0.069 0.000 0.769 61 D CB 0.360 41.202 40.800 0.071 0.000 1.299 61 D HN 0.046 nan 8.370 nan 0.000 0.537 62 S N 1.345 117.093 115.700 0.079 0.000 2.593 62 S HA 0.435 4.918 4.470 0.021 0.000 0.269 62 S C -2.155 172.512 174.600 0.113 0.000 1.334 62 S CA -0.719 57.529 58.200 0.080 0.000 1.015 62 S CB 0.837 64.079 63.200 0.070 0.000 0.912 62 S HN 0.318 nan 8.310 nan 0.000 0.541 63 P HA 0.123 nan 4.420 nan 0.000 0.269 63 P C -0.905 176.510 177.300 0.191 0.000 1.217 63 P CA -0.182 62.999 63.100 0.135 0.000 0.783 63 P CB 0.271 32.019 31.700 0.080 0.000 0.898 64 F N 3.029 123.021 119.950 0.071 0.000 2.308 64 F HA 0.246 4.777 4.527 0.007 0.000 0.370 64 F C 1.014 176.844 175.800 0.050 0.000 1.100 64 F CA -0.030 58.010 58.000 0.067 0.000 1.108 64 F CB -0.165 38.891 39.000 0.092 0.000 1.293 64 F HN 0.525 nan 8.300 nan 0.000 0.478 65 Q N 2.526 122.108 119.800 -0.364 0.000 1.885 65 Q HA -0.371 3.981 4.340 0.021 0.000 0.356 65 Q C 0.827 176.744 176.000 -0.139 0.000 0.719 65 Q CA 2.144 57.741 55.803 -0.344 0.000 0.957 65 Q CB -1.366 27.029 28.738 -0.573 0.000 2.506 65 Q HN 0.721 nan 8.270 nan 0.000 0.741 66 I N 0.767 121.274 120.570 -0.105 0.000 3.265 66 I HA 0.105 4.287 4.170 0.021 0.000 0.282 66 I C 0.374 176.515 176.117 0.041 0.000 1.207 66 I CA 0.474 61.760 61.300 -0.023 0.000 1.449 66 I CB 0.950 38.937 38.000 -0.022 0.000 1.121 66 I HN 0.212 nan 8.210 nan 0.000 0.442 67 V N 3.714 123.682 119.914 0.091 0.000 2.493 67 V HA -0.021 4.111 4.120 0.021 0.000 0.292 67 V C 0.286 176.481 176.094 0.168 0.000 1.016 67 V CA 0.170 62.571 62.300 0.167 0.000 1.097 67 V CB -0.632 31.362 31.823 0.286 0.000 0.947 67 V HN 0.220 nan 8.190 nan 0.000 0.479 68 K N 4.612 125.094 120.400 0.136 0.000 2.130 68 K HA 0.392 4.725 4.320 0.021 0.000 0.268 68 K C 0.468 177.149 176.600 0.136 0.000 0.983 68 K CA -0.683 55.673 56.287 0.115 0.000 0.893 68 K CB 0.580 33.121 32.500 0.069 0.000 1.066 68 K HN 0.719 nan 8.250 nan 0.000 0.450 69 N N 1.192 119.967 118.700 0.125 0.000 2.716 69 N HA -0.142 4.610 4.740 0.021 0.000 0.250 69 N C -1.909 173.716 175.510 0.192 0.000 1.033 69 N CA 0.467 53.595 53.050 0.131 0.000 0.727 69 N CB -1.120 37.423 38.487 0.093 0.000 0.950 69 N HN 0.564 nan 8.380 nan 0.000 0.541 70 P HA -0.176 nan 4.420 nan 0.000 0.216 70 P C 1.290 178.710 177.300 0.199 0.000 1.150 70 P CA 1.316 64.628 63.100 0.353 0.000 0.837 70 P CB 0.155 32.072 31.700 0.362 0.000 0.786 71 R N -0.132 120.430 120.500 0.104 0.000 2.090 71 R HA 0.016 4.369 4.340 0.021 0.000 0.228 71 R C 2.686 178.964 176.300 -0.037 0.000 1.110 71 R CA 1.415 57.517 56.100 0.003 0.000 0.973 71 R CB -0.750 29.570 30.300 0.033 0.000 0.869 71 R HN 0.198 nan 8.270 nan 0.000 0.440 72 S N 0.524 116.254 115.700 0.050 0.000 2.368 72 S HA -0.081 4.402 4.470 0.021 0.000 0.224 72 S C 2.142 176.756 174.600 0.022 0.000 1.029 72 S CA 1.130 59.388 58.200 0.096 0.000 0.988 72 S CB -0.096 63.232 63.200 0.213 0.000 0.838 72 S HN 0.055 nan 8.310 nan 0.000 0.462 73 V N 1.713 121.690 119.914 0.105 0.000 2.358 73 V HA -0.090 4.043 4.120 0.021 0.000 0.246 73 V C 2.648 178.529 176.094 -0.355 0.000 1.047 73 V CA 1.884 64.178 62.300 -0.010 0.000 1.035 73 V CB -1.476 30.527 31.823 0.300 0.000 0.658 73 V HN 0.578 nan 8.190 nan 0.000 0.452 74 G N -0.201 108.193 108.800 -0.677 0.000 2.422 74 G HA2 -0.306 3.667 3.960 0.021 0.000 0.218 74 G HA3 -0.306 3.667 3.960 0.021 0.000 0.218 74 G C 1.612 176.275 174.900 -0.394 0.000 1.146 74 G CA 1.195 45.652 45.100 -1.072 0.000 0.769 74 G HN 0.455 nan 8.290 nan 0.000 0.547 75 K N 1.071 121.264 120.400 -0.345 0.000 2.031 75 K HA 0.242 4.574 4.320 0.021 0.000 0.205 75 K C 2.711 179.112 176.600 -0.331 0.000 1.049 75 K CA 1.409 57.524 56.287 -0.288 0.000 0.939 75 K CB -0.703 31.696 32.500 -0.168 0.000 0.717 75 K HN 0.131 nan 8.250 nan 0.000 0.438 76 A N -0.144 122.386 122.820 -0.483 0.000 1.902 76 A HA -0.126 4.207 4.320 0.021 0.000 0.217 76 A C 2.326 179.655 177.584 -0.426 0.000 1.181 76 A CA 2.192 53.823 52.037 -0.677 0.000 0.623 76 A CB -0.890 16.959 19.000 -1.918 0.000 0.818 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 S N -1.095 114.376 115.700 -0.383 0.000 2.383 77 S HA -0.129 4.353 4.470 0.021 0.000 0.227 77 S C 1.964 176.385 174.600 -0.299 0.000 1.026 77 S CA 1.259 59.384 58.200 -0.124 0.000 0.981 77 S CB -0.187 63.113 63.200 0.166 0.000 0.818 77 S HN 0.747 nan 8.310 nan 0.000 0.472 78 E N 1.015 120.804 120.200 -0.685 0.000 2.077 78 E HA -0.202 4.161 4.350 0.021 0.000 0.193 78 E C 2.057 178.234 176.600 -0.706 0.000 0.989 78 E CA 1.102 56.645 56.400 -1.428 0.000 0.800 78 E CB -0.068 28.730 29.700 -1.502 0.000 0.746 78 E HN 0.564 nan 8.360 nan 0.000 0.452 79 Q N 0.163 119.736 119.800 -0.379 0.000 2.050 79 Q HA -0.176 4.176 4.340 0.021 0.000 0.202 79 Q C 2.419 178.344 176.000 -0.125 0.000 0.980 79 Q CA 1.275 56.964 55.803 -0.190 0.000 0.840 79 Q CB -0.248 28.463 28.738 -0.045 0.000 0.898 79 Q HN 0.278 nan 8.270 nan 0.000 0.424 80 L N 1.158 122.352 121.223 -0.049 0.000 2.043 80 L HA -0.192 4.161 4.340 0.021 0.000 0.212 80 L C 2.225 179.076 176.870 -0.032 0.000 1.075 80 L CA 2.200 57.043 54.840 0.006 0.000 0.752 80 L CB -0.965 41.141 42.059 0.078 0.000 0.891 80 L HN 0.160 nan 8.230 nan 0.000 0.432 81 A N -0.368 122.403 122.820 -0.082 0.000 1.892 81 A HA -0.179 4.153 4.320 0.021 0.000 0.218 81 A C 2.388 179.945 177.584 -0.044 0.000 1.188 81 A CA 2.019 54.038 52.037 -0.030 0.000 0.631 81 A CB -1.737 17.219 19.000 -0.074 0.000 0.822 81 A HN 0.565 nan 8.150 nan 0.000 0.447 82 G N -0.544 108.191 108.800 -0.109 0.000 2.440 82 G HA2 -0.286 3.686 3.960 0.021 0.000 0.218 82 G HA3 -0.286 3.686 3.960 0.021 0.000 0.218 82 G C 1.635 176.502 174.900 -0.055 0.000 1.154 82 G CA 1.556 46.609 45.100 -0.077 0.000 0.767 82 G HN 0.561 nan 8.290 nan 0.000 0.552 83 K N 0.228 120.589 120.400 -0.064 0.000 2.057 83 K HA 0.005 4.337 4.320 0.021 0.000 0.207 83 K C 2.517 179.049 176.600 -0.112 0.000 1.049 83 K CA 1.171 57.415 56.287 -0.073 0.000 0.931 83 K CB -0.591 31.867 32.500 -0.069 0.000 0.714 83 K HN 0.170 nan 8.250 nan 0.000 0.440 84 V N 0.787 120.659 119.914 -0.070 0.000 2.307 84 V HA -0.201 3.932 4.120 0.021 0.000 0.245 84 V C 2.310 178.374 176.094 -0.050 0.000 1.045 84 V CA 1.907 64.167 62.300 -0.066 0.000 1.024 84 V CB -0.845 30.991 31.823 0.022 0.000 0.651 84 V HN 0.482 nan 8.190 nan 0.000 0.449 85 A N 0.125 122.941 122.820 -0.007 0.000 1.940 85 A HA -0.276 4.057 4.320 0.021 0.000 0.219 85 A C 2.182 179.756 177.584 -0.016 0.000 1.176 85 A CA 2.204 54.247 52.037 0.010 0.000 0.631 85 A CB -0.467 18.544 19.000 0.019 0.000 0.814 85 A HN 0.601 nan 8.150 nan 0.000 0.446 86 E N 0.058 120.236 120.200 -0.037 0.000 2.028 86 E HA -0.126 4.237 4.350 0.021 0.000 0.191 86 E C 1.928 178.503 176.600 -0.042 0.000 0.988 86 E CA 1.686 58.075 56.400 -0.019 0.000 0.799 86 E CB -0.840 28.865 29.700 0.008 0.000 0.755 86 E HN 0.328 nan 8.360 nan 0.000 0.447 87 V N 0.598 120.396 119.914 -0.195 0.000 2.392 87 V HA -0.225 3.907 4.120 0.021 0.000 0.249 87 V C 1.845 177.887 176.094 -0.087 0.000 1.059 87 V CA 2.154 64.283 62.300 -0.286 0.000 1.051 87 V CB -0.395 31.040 31.823 -0.647 0.000 0.658 87 V HN 0.169 nan 8.190 nan 0.000 0.455 88 K N 0.411 120.780 120.400 -0.052 0.000 2.148 88 K HA -0.079 4.253 4.320 0.021 0.000 0.204 88 K C 2.053 178.687 176.600 0.055 0.000 1.050 88 K CA 1.407 57.715 56.287 0.036 0.000 0.942 88 K CB -0.421 32.131 32.500 0.086 0.000 0.724 88 K HN 0.511 nan 8.250 nan 0.000 0.446 89 K N 0.886 121.300 120.400 0.022 0.000 2.555 89 K HA 0.025 4.357 4.320 0.021 0.000 0.193 89 K C 0.803 177.429 176.600 0.044 0.000 1.032 89 K CA 0.333 56.634 56.287 0.023 0.000 1.004 89 K CB 0.122 32.630 32.500 0.012 0.000 0.804 89 K HN 0.097 nan 8.250 nan 0.000 0.496 90 N N 0.077 118.811 118.700 0.058 0.000 2.203 90 N HA 0.031 4.783 4.740 0.021 0.000 0.207 90 N C 0.385 175.938 175.510 0.071 0.000 1.130 90 N CA 0.513 53.609 53.050 0.077 0.000 0.861 90 N CB 1.403 39.971 38.487 0.135 0.000 1.005 90 N HN 0.238 nan 8.380 nan 0.000 0.507 91 G N 1.615 110.458 108.800 0.072 0.000 2.246 91 G HA2 -0.308 3.665 3.960 0.021 0.000 0.273 91 G HA3 -0.308 3.665 3.960 0.021 0.000 0.273 91 G C -0.078 174.860 174.900 0.063 0.000 1.055 91 G CA 0.084 45.230 45.100 0.077 0.000 0.851 91 G HN 0.318 nan 8.290 nan 0.000 0.500 92 R N -1.202 119.329 120.500 0.051 0.000 2.807 92 R HA 0.615 4.968 4.340 0.021 0.000 0.276 92 R C 0.328 176.630 176.300 0.004 0.000 0.979 92 R CA -1.171 54.946 56.100 0.028 0.000 0.928 92 R CB 1.559 31.877 30.300 0.030 0.000 1.191 92 R HN 0.189 nan 8.270 nan 0.000 0.471 93 I N 2.592 123.171 120.570 0.016 0.000 2.421 93 I HA -0.002 4.180 4.170 0.021 0.000 0.291 93 I C 0.437 176.549 176.117 -0.008 0.000 1.089 93 I CA 0.165 61.487 61.300 0.036 0.000 1.354 93 I CB 0.717 38.832 38.000 0.192 0.000 1.413 93 I HN 0.634 nan 8.210 nan 0.000 0.513 94 S N 7.825 123.480 115.700 -0.076 0.000 2.531 94 S HA 0.361 4.844 4.470 0.021 0.000 0.279 94 S C -0.414 174.175 174.600 -0.018 0.000 1.305 94 S CA -0.747 57.397 58.200 -0.093 0.000 1.058 94 S CB 1.365 64.485 63.200 -0.134 0.000 0.899 94 S HN 0.590 nan 8.310 nan 0.000 0.493 95 L N 4.288 125.511 121.223 0.000 0.000 2.353 95 L HA 0.481 4.834 4.340 0.021 0.000 0.270 95 L C -1.311 175.578 176.870 0.031 0.000 1.003 95 L CA -0.794 54.080 54.840 0.056 0.000 0.862 95 L CB 1.233 43.346 42.059 0.091 0.000 1.221 95 L HN 0.603 nan 8.230 nan 0.000 0.430 96 V N 6.209 126.147 119.914 0.040 0.000 2.385 96 V HA 0.277 4.409 4.120 0.021 0.000 0.269 96 V C 0.348 176.480 176.094 0.063 0.000 1.043 96 V CA -0.335 62.001 62.300 0.059 0.000 0.906 96 V CB 1.435 33.314 31.823 0.093 0.000 0.995 96 V HN 0.571 nan 8.190 nan 0.000 0.467 97 L N 5.665 126.928 121.223 0.066 0.000 2.261 97 L HA 0.585 4.938 4.340 0.021 0.000 0.289 97 L C 0.980 177.907 176.870 0.095 0.000 1.059 97 L CA -0.016 54.863 54.840 0.064 0.000 0.816 97 L CB 0.870 42.961 42.059 0.053 0.000 1.191 97 L HN 0.730 nan 8.230 nan 0.000 0.431 98 G N 1.463 110.316 108.800 0.089 0.000 2.537 98 G HA2 0.697 4.670 3.960 0.021 0.000 0.297 98 G HA3 0.697 4.670 3.960 0.021 0.000 0.297 98 G C -0.046 174.919 174.900 0.108 0.000 1.310 98 G CA -0.157 45.016 45.100 0.121 0.000 1.027 98 G HN 0.896 nan 8.290 nan 0.000 0.505 99 G N -0.728 108.144 108.800 0.120 0.000 2.712 99 G HA2 0.298 4.271 3.960 0.021 0.000 0.686 99 G HA3 0.298 4.271 3.960 0.021 0.000 0.686 99 G C -0.454 174.533 174.900 0.144 0.000 1.181 99 G CA 0.115 45.312 45.100 0.162 0.000 0.762 99 G HN 1.256 nan 8.290 nan 0.000 0.641 100 D N -0.823 119.681 120.400 0.172 0.000 2.354 100 D HA 0.385 5.037 4.640 0.021 0.000 0.247 100 D C 1.106 177.586 176.300 0.300 0.000 1.138 100 D CA -0.366 53.758 54.000 0.205 0.000 0.958 100 D CB 0.637 41.521 40.800 0.140 0.000 1.144 100 D HN 0.605 nan 8.370 nan 0.000 0.458 101 H N -0.949 118.271 119.070 0.250 0.000 2.561 101 H HA -0.089 4.480 4.556 0.022 0.000 0.278 101 H C 1.614 177.106 175.328 0.272 0.000 1.014 101 H CA 0.563 56.745 56.048 0.223 0.000 1.211 101 H CB 0.386 30.272 29.762 0.208 0.000 1.365 101 H HN 0.509 nan 8.280 nan 0.000 0.594 102 S N -0.004 115.942 115.700 0.409 0.000 2.447 102 S HA -0.121 4.361 4.470 0.021 0.000 0.233 102 S C 1.919 176.668 174.600 0.248 0.000 1.006 102 S CA 0.567 58.953 58.200 0.311 0.000 0.957 102 S CB -0.399 62.989 63.200 0.312 0.000 0.773 102 S HN 0.420 nan 8.310 nan 0.000 0.507 103 L N 1.118 122.490 121.223 0.247 0.000 2.265 103 L HA 0.015 4.367 4.340 0.021 0.000 0.215 103 L C 3.016 180.019 176.870 0.222 0.000 1.117 103 L CA 0.819 55.760 54.840 0.168 0.000 0.782 103 L CB -0.783 41.373 42.059 0.162 0.000 0.914 103 L HN 0.467 nan 8.230 nan 0.000 0.441 104 A N 0.471 123.469 122.820 0.296 0.000 2.076 104 A HA -0.171 4.162 4.320 0.021 0.000 0.220 104 A C 2.208 179.951 177.584 0.265 0.000 1.160 104 A CA 1.330 53.552 52.037 0.308 0.000 0.653 104 A CB -0.599 18.613 19.000 0.354 0.000 0.801 104 A HN 0.411 nan 8.150 nan 0.000 0.455 105 I N -0.561 120.155 120.570 0.245 0.000 2.226 105 I HA -0.209 3.974 4.170 0.021 0.000 0.245 105 I C 2.644 178.946 176.117 0.307 0.000 1.100 105 I CA 1.287 62.722 61.300 0.226 0.000 1.374 105 I CB -0.576 37.531 38.000 0.177 0.000 1.057 105 I HN 0.393 nan 8.210 nan 0.000 0.413 106 G N -0.739 108.248 108.800 0.312 0.000 2.408 106 G HA2 -0.195 3.777 3.960 0.021 0.000 0.215 106 G HA3 -0.195 3.777 3.960 0.021 0.000 0.215 106 G C 1.748 176.780 174.900 0.221 0.000 1.156 106 G CA 0.781 46.066 45.100 0.308 0.000 0.793 106 G HN 0.323 nan 8.290 nan 0.000 0.535 107 S N 0.214 116.037 115.700 0.206 0.000 2.348 107 S HA -0.091 4.391 4.470 0.021 0.000 0.221 107 S C 2.349 177.067 174.600 0.196 0.000 1.033 107 S CA 1.103 59.435 58.200 0.220 0.000 1.010 107 S CB -0.199 63.173 63.200 0.287 0.000 0.891 107 S HN 0.163 nan 8.310 nan 0.000 0.442 108 I N 1.429 122.041 120.570 0.070 0.000 2.394 108 I HA -0.048 4.135 4.170 0.021 0.000 0.251 108 I C 2.533 178.694 176.117 0.074 0.000 1.136 108 I CA 0.930 62.174 61.300 -0.092 0.000 1.425 108 I CB -0.727 37.188 38.000 -0.141 0.000 1.079 108 I HN 0.187 nan 8.210 nan 0.000 0.425 109 S N 0.483 116.278 115.700 0.158 0.000 2.348 109 S HA -0.123 4.359 4.470 0.021 0.000 0.221 109 S C 2.244 176.967 174.600 0.204 0.000 1.033 109 S CA 1.454 59.777 58.200 0.205 0.000 1.010 109 S CB -0.974 62.448 63.200 0.370 0.000 0.891 109 S HN 0.589 nan 8.310 nan 0.000 0.442 110 G N 0.288 109.211 108.800 0.205 0.000 2.418 110 G HA2 -0.261 3.712 3.960 0.021 0.000 0.217 110 G HA3 -0.261 3.712 3.960 0.021 0.000 0.217 110 G C 1.160 176.177 174.900 0.196 0.000 1.158 110 G CA 1.087 46.282 45.100 0.158 0.000 0.771 110 G HN 0.673 nan 8.290 nan 0.000 0.545 111 H N 0.506 119.642 119.070 0.110 0.000 2.353 111 H HA 0.062 4.630 4.556 0.021 0.000 0.300 111 H C 2.723 178.132 175.328 0.135 0.000 1.090 111 H CA 0.807 56.945 56.048 0.149 0.000 1.327 111 H CB 0.112 29.996 29.762 0.202 0.000 1.383 111 H HN 0.358 nan 8.280 nan 0.000 0.508 112 A N 0.794 123.697 122.820 0.138 0.000 2.119 112 A HA -0.084 4.249 4.320 0.021 0.000 0.217 112 A C 2.310 179.928 177.584 0.057 0.000 1.153 112 A CA 0.655 52.717 52.037 0.041 0.000 0.692 112 A CB -0.296 18.712 19.000 0.014 0.000 0.799 112 A HN 0.439 nan 8.150 nan 0.000 0.458 113 R N -0.787 119.761 120.500 0.081 0.000 2.092 113 R HA -0.055 4.298 4.340 0.021 0.000 0.231 113 R C 1.700 177.994 176.300 -0.011 0.000 1.119 113 R CA 1.557 57.685 56.100 0.046 0.000 0.970 113 R CB -0.229 30.107 30.300 0.060 0.000 0.864 113 R HN 0.429 nan 8.270 nan 0.000 0.440 114 V N -0.536 119.353 119.914 -0.041 0.000 2.825 114 V HA -0.027 4.105 4.120 0.021 0.000 0.246 114 V C 0.526 176.323 176.094 -0.494 0.000 1.068 114 V CA 0.903 63.051 62.300 -0.255 0.000 1.088 114 V CB -0.151 31.494 31.823 -0.296 0.000 0.733 114 V HN 0.300 nan 8.190 nan 0.000 0.468 115 H N 0.876 119.999 119.070 0.088 0.000 2.448 115 H HA 0.253 4.821 4.556 0.021 0.000 0.237 115 H C -1.948 173.362 175.328 -0.029 0.000 1.391 115 H CA -1.588 54.481 56.048 0.035 0.000 1.477 115 H CB 1.094 30.890 29.762 0.058 0.000 1.520 115 H HN 0.216 nan 8.280 nan 0.000 0.502 116 P HA -0.127 nan 4.420 nan 0.000 0.225 116 P C 0.694 177.999 177.300 0.008 0.000 1.148 116 P CA 1.027 64.138 63.100 0.018 0.000 0.779 116 P CB 0.356 32.063 31.700 0.012 0.000 0.780 117 D N 0.095 120.510 120.400 0.025 0.000 2.395 117 D HA 0.022 4.675 4.640 0.021 0.000 0.226 117 D C 1.009 177.302 176.300 -0.013 0.000 1.146 117 D CA -0.464 53.539 54.000 0.005 0.000 0.830 117 D CB -1.005 39.804 40.800 0.015 0.000 0.958 117 D HN 0.252 nan 8.370 nan 0.000 0.501 118 L N -1.564 119.635 121.223 -0.040 0.000 2.467 118 L HA 0.616 4.969 4.340 0.021 0.000 0.270 118 L C 0.249 177.096 176.870 -0.037 0.000 1.205 118 L CA -0.481 54.311 54.840 -0.080 0.000 0.828 118 L CB 0.811 42.721 42.059 -0.248 0.000 1.101 118 L HN -0.070 nan 8.230 nan 0.000 0.479 119 G N 2.056 110.856 108.800 0.000 0.000 2.461 119 G HA2 0.579 4.551 3.960 0.021 0.000 0.323 119 G HA3 0.579 4.551 3.960 0.021 0.000 0.323 119 G C -1.092 173.865 174.900 0.095 0.000 1.229 119 G CA -0.549 44.574 45.100 0.038 0.000 0.941 119 G HN 0.566 nan 8.290 nan 0.000 0.477 120 V N 2.892 122.873 119.914 0.111 0.000 2.459 120 V HA 0.462 4.595 4.120 0.021 0.000 0.295 120 V C -0.157 176.046 176.094 0.181 0.000 1.029 120 V CA -0.602 61.808 62.300 0.184 0.000 0.874 120 V CB 1.534 33.466 31.823 0.182 0.000 0.985 120 V HN 0.622 nan 8.190 nan 0.000 0.438 121 I N 4.345 125.043 120.570 0.214 0.000 2.362 121 I HA 0.331 4.514 4.170 0.021 0.000 0.289 121 I C -0.825 175.448 176.117 0.259 0.000 0.994 121 I CA -0.240 61.175 61.300 0.192 0.000 1.158 121 I CB 1.438 39.520 38.000 0.137 0.000 1.315 121 I HN 0.661 nan 8.210 nan 0.000 0.451 122 W N 8.298 129.617 121.300 0.030 0.000 2.322 122 W HA 0.460 5.132 4.660 0.021 0.000 0.321 122 W C -1.432 175.161 176.519 0.122 0.000 0.991 122 W CA -0.594 56.802 57.345 0.085 0.000 1.448 122 W CB 1.387 30.839 29.460 -0.013 0.000 1.239 122 W HN 0.090 nan 8.180 nan 0.000 0.399 123 V N 6.852 126.766 119.914 -0.001 0.000 2.408 123 V HA 0.254 4.386 4.120 0.021 0.000 0.267 123 V C 0.044 176.040 176.094 -0.164 0.000 1.047 123 V CA 0.434 62.628 62.300 -0.178 0.000 0.937 123 V CB 0.940 32.341 31.823 -0.704 0.000 0.999 123 V HN 0.436 nan 8.190 nan 0.000 0.472 124 D N 3.055 123.505 120.400 0.083 0.000 2.683 124 D HA 0.444 5.096 4.640 0.021 0.000 0.246 124 D C 0.324 176.677 176.300 0.087 0.000 1.238 124 D CA 0.001 54.097 54.000 0.160 0.000 0.759 124 D CB 2.438 43.544 40.800 0.510 0.000 1.349 124 D HN 0.393 nan 8.370 nan 0.000 0.426 125 A N 1.011 123.817 122.820 -0.024 0.000 2.178 125 A HA 0.157 4.489 4.320 0.021 0.000 0.211 125 A C 0.196 177.486 177.584 -0.490 0.000 1.157 125 A CA 1.001 52.873 52.037 -0.276 0.000 0.780 125 A CB -0.261 18.498 19.000 -0.401 0.000 0.828 125 A HN 0.522 nan 8.150 nan 0.000 0.476 126 H N -2.703 116.412 119.070 0.075 0.000 2.771 126 H HA 0.451 5.020 4.556 0.021 0.000 0.367 126 H C 1.131 176.438 175.328 -0.035 0.000 1.172 126 H CA 0.073 56.124 56.048 0.005 0.000 1.186 126 H CB 1.283 31.060 29.762 0.026 0.000 1.790 126 H HN 0.089 nan 8.280 nan 0.000 0.556 127 T N -3.005 111.460 114.554 -0.148 0.000 3.057 127 T HA 0.005 4.367 4.350 0.021 0.000 0.254 127 T C 0.075 174.610 174.700 -0.275 0.000 1.094 127 T CA 0.171 61.922 62.100 -0.583 0.000 1.088 127 T CB -0.192 68.192 68.868 -0.807 0.000 0.934 127 T HN 0.639 nan 8.240 nan 0.000 0.497 128 D N 0.600 120.966 120.400 -0.055 0.000 2.692 128 D HA -0.145 4.507 4.640 0.021 0.000 0.233 128 D C 0.025 176.266 176.300 -0.099 0.000 1.172 128 D CA 0.316 54.303 54.000 -0.021 0.000 0.636 128 D CB -1.297 39.585 40.800 0.137 0.000 1.028 128 D HN 0.485 nan 8.370 nan 0.000 0.419 129 I N -0.337 120.170 120.570 -0.105 0.000 3.856 129 I HA 0.084 4.266 4.170 0.021 0.000 0.330 129 I C 0.099 176.188 176.117 -0.046 0.000 1.546 129 I CA -0.488 60.760 61.300 -0.087 0.000 1.132 129 I CB 0.092 38.032 38.000 -0.101 0.000 1.157 129 I HN -0.091 nan 8.210 nan 0.000 0.440 130 N N 1.176 119.864 118.700 -0.019 0.000 2.482 130 N HA 0.194 4.947 4.740 0.021 0.000 0.260 130 N C 0.293 175.802 175.510 -0.002 0.000 1.236 130 N CA 0.473 53.520 53.050 -0.005 0.000 0.938 130 N CB 0.941 39.436 38.487 0.013 0.000 1.128 130 N HN 0.351 nan 8.380 nan 0.000 0.448 131 T N -1.765 112.772 114.554 -0.027 0.000 2.936 131 T HA 0.374 4.737 4.350 0.021 0.000 0.282 131 T C -1.938 172.745 174.700 -0.028 0.000 1.003 131 T CA -1.788 60.266 62.100 -0.077 0.000 1.005 131 T CB 1.838 70.642 68.868 -0.107 0.000 1.097 131 T HN 0.112 nan 8.240 nan 0.000 0.532 132 P HA 0.015 nan 4.420 nan 0.000 0.218 132 P C 1.219 178.531 177.300 0.020 0.000 1.146 132 P CA 0.982 64.113 63.100 0.051 0.000 0.813 132 P CB -0.067 31.701 31.700 0.113 0.000 0.778 133 L N -2.189 119.025 121.223 -0.015 0.000 2.477 133 L HA 0.062 4.414 4.340 0.021 0.000 0.220 133 L C 2.103 178.955 176.870 -0.030 0.000 1.106 133 L CA 1.384 56.207 54.840 -0.029 0.000 0.851 133 L CB -1.039 40.998 42.059 -0.036 0.000 0.994 133 L HN 0.099 nan 8.230 nan 0.000 0.462 134 T N -5.167 109.373 114.554 -0.023 0.000 3.040 134 T HA -0.021 4.342 4.350 0.021 0.000 0.252 134 T C 1.148 175.843 174.700 -0.008 0.000 1.064 134 T CA 0.134 62.222 62.100 -0.020 0.000 1.110 134 T CB -0.193 68.665 68.868 -0.015 0.000 0.921 134 T HN 0.088 nan 8.240 nan 0.000 0.480 135 T N 1.192 115.749 114.554 0.005 0.000 2.937 135 T HA 0.157 4.519 4.350 0.021 0.000 0.316 135 T C 1.056 175.763 174.700 0.012 0.000 1.079 135 T CA 0.894 63.005 62.100 0.019 0.000 1.131 135 T CB 0.724 69.620 68.868 0.047 0.000 1.000 135 T HN 0.359 nan 8.240 nan 0.000 0.549 136 T N 1.028 115.591 114.554 0.015 0.000 2.955 136 T HA 0.124 4.487 4.350 0.021 0.000 0.251 136 T C 2.025 176.736 174.700 0.019 0.000 1.002 136 T CA 0.678 62.783 62.100 0.009 0.000 0.970 136 T CB -0.250 68.621 68.868 0.004 0.000 1.091 136 T HN 0.715 nan 8.240 nan 0.000 0.495 137 S N -0.110 115.610 115.700 0.034 0.000 2.439 137 S HA 0.339 4.821 4.470 0.021 0.000 0.224 137 S C 2.023 176.655 174.600 0.053 0.000 1.029 137 S CA 1.096 59.323 58.200 0.045 0.000 0.946 137 S CB -0.364 62.874 63.200 0.064 0.000 0.797 137 S HN 0.873 nan 8.310 nan 0.000 0.504 138 G N 1.688 110.526 108.800 0.063 0.000 2.179 138 G HA2 -0.237 3.736 3.960 0.021 0.000 0.260 138 G HA3 -0.237 3.736 3.960 0.021 0.000 0.260 138 G C -0.247 174.712 174.900 0.099 0.000 0.977 138 G CA 0.091 45.236 45.100 0.075 0.000 0.641 138 G HN 0.551 nan 8.290 nan 0.000 0.533 139 N N 0.465 119.232 118.700 0.113 0.000 2.430 139 N HA 0.404 5.156 4.740 0.021 0.000 0.265 139 N C 1.510 177.147 175.510 0.212 0.000 1.100 139 N CA -0.280 52.853 53.050 0.138 0.000 0.961 139 N CB 1.291 39.875 38.487 0.161 0.000 1.075 139 N HN 0.187 nan 8.380 nan 0.000 0.478 140 L N 1.556 122.892 121.223 0.188 0.000 2.456 140 L HA -0.125 4.227 4.340 0.021 0.000 0.224 140 L C 1.816 178.850 176.870 0.273 0.000 1.148 140 L CA 0.823 55.784 54.840 0.201 0.000 0.825 140 L CB -0.404 41.767 42.059 0.188 0.000 0.937 140 L HN 0.715 nan 8.230 nan 0.000 0.450 141 H N -2.777 116.371 119.070 0.129 0.000 2.563 141 H HA 0.081 4.649 4.556 0.020 0.000 0.272 141 H C 1.519 176.936 175.328 0.149 0.000 1.005 141 H CA 0.361 56.509 56.048 0.166 0.000 1.171 141 H CB 0.030 29.894 29.762 0.169 0.000 1.351 141 H HN 0.185 nan 8.280 nan 0.000 0.602 142 G N 0.129 109.020 108.800 0.151 0.000 3.651 142 G HA2 0.098 4.070 3.960 0.021 0.000 0.279 142 G HA3 0.098 4.070 3.960 0.021 0.000 0.279 142 G C 0.551 175.489 174.900 0.065 0.000 1.024 142 G CA -0.298 44.805 45.100 0.005 0.000 0.813 142 G HN 0.460 nan 8.290 nan 0.000 0.518 143 Q N -0.260 119.614 119.800 0.124 0.000 2.113 143 Q HA 0.092 4.444 4.340 0.021 0.000 0.225 143 Q C -1.148 174.976 176.000 0.206 0.000 0.786 143 Q CA -0.591 55.305 55.803 0.156 0.000 0.989 143 Q CB 1.013 29.894 28.738 0.238 0.000 1.174 143 Q HN 0.245 nan 8.270 nan 0.000 0.470 144 P HA -0.218 nan 4.420 nan 0.000 0.217 144 P C 1.402 178.786 177.300 0.140 0.000 1.158 144 P CA 1.396 64.592 63.100 0.160 0.000 0.887 144 P CB 0.054 31.901 31.700 0.245 0.000 0.792 145 V N 1.137 121.030 119.914 -0.034 0.000 2.490 145 V HA -0.216 3.917 4.120 0.021 0.000 0.250 145 V C 3.035 179.105 176.094 -0.040 0.000 1.061 145 V CA 2.338 64.548 62.300 -0.150 0.000 1.064 145 V CB -1.849 29.739 31.823 -0.391 0.000 0.670 145 V HN 0.334 nan 8.190 nan 0.000 0.461 146 S N 0.015 115.724 115.700 0.015 0.000 2.402 146 S HA -0.138 4.345 4.470 0.021 0.000 0.229 146 S C 1.767 176.310 174.600 -0.095 0.000 1.021 146 S CA 1.279 59.446 58.200 -0.055 0.000 0.974 146 S CB -0.668 62.471 63.200 -0.102 0.000 0.800 146 S HN 0.481 nan 8.310 nan 0.000 0.484 147 F N 1.340 121.220 119.950 -0.117 0.000 2.558 147 F HA 0.384 4.923 4.527 0.020 0.000 0.298 147 F C 1.806 177.539 175.800 -0.111 0.000 1.119 147 F CA 0.345 58.263 58.000 -0.137 0.000 1.451 147 F CB -0.207 38.697 39.000 -0.160 0.000 1.091 147 F HN 0.192 nan 8.300 nan 0.000 0.563 148 L N -0.989 120.286 121.223 0.088 0.000 2.463 148 L HA 0.124 4.476 4.340 0.021 0.000 0.219 148 L C 0.560 177.420 176.870 -0.017 0.000 1.088 148 L CA 0.088 54.946 54.840 0.030 0.000 0.849 148 L CB -0.108 41.973 42.059 0.037 0.000 1.012 148 L HN -0.095 nan 8.230 nan 0.000 0.468 149 L N 0.475 121.674 121.223 -0.040 0.000 2.371 149 L HA 0.113 4.466 4.340 0.021 0.000 0.272 149 L C 1.162 177.998 176.870 -0.056 0.000 1.124 149 L CA -0.029 54.780 54.840 -0.052 0.000 0.816 149 L CB 1.172 43.193 42.059 -0.063 0.000 1.129 149 L HN 0.067 nan 8.230 nan 0.000 0.448 150 K N 1.425 121.797 120.400 -0.047 0.000 2.116 150 K HA -0.102 4.230 4.320 0.021 0.000 0.203 150 K C 1.485 178.055 176.600 -0.050 0.000 1.052 150 K CA 0.946 57.206 56.287 -0.046 0.000 0.952 150 K CB 0.163 32.642 32.500 -0.035 0.000 0.729 150 K HN 0.507 nan 8.250 nan 0.000 0.446 151 E N 0.748 120.919 120.200 -0.049 0.000 2.265 151 E HA -0.149 4.213 4.350 0.021 0.000 0.196 151 E C 1.340 177.906 176.600 -0.057 0.000 0.996 151 E CA 0.759 57.130 56.400 -0.049 0.000 0.832 151 E CB 0.014 29.685 29.700 -0.048 0.000 0.756 151 E HN 0.050 nan 8.360 nan 0.000 0.491 152 L N 0.310 121.490 121.223 -0.071 0.000 2.477 152 L HA 0.100 4.453 4.340 0.021 0.000 0.220 152 L C 0.717 177.524 176.870 -0.106 0.000 1.106 152 L CA 0.422 55.209 54.840 -0.088 0.000 0.851 152 L CB -0.185 41.811 42.059 -0.106 0.000 0.994 152 L HN -0.096 nan 8.230 nan 0.000 0.462 153 K N 0.313 120.654 120.400 -0.097 0.000 2.366 153 K HA 0.239 4.571 4.320 0.021 0.000 0.279 153 K C 0.840 177.391 176.600 -0.083 0.000 1.098 153 K CA 1.010 57.236 56.287 -0.101 0.000 1.087 153 K CB -0.376 32.078 32.500 -0.076 0.000 0.901 153 K HN 0.322 nan 8.250 nan 0.000 0.463 154 G N 4.003 112.746 108.800 -0.094 0.000 2.485 154 G HA2 -0.128 3.845 3.960 0.021 0.000 0.181 154 G HA3 -0.128 3.845 3.960 0.021 0.000 0.181 154 G C 0.366 175.224 174.900 -0.070 0.000 0.999 154 G CA -0.429 44.629 45.100 -0.069 0.000 0.721 154 G HN 0.545 nan 8.290 nan 0.000 0.486 155 K N 0.285 120.628 120.400 -0.095 0.000 2.374 155 K HA 0.484 4.816 4.320 0.021 0.000 0.202 155 K C 0.526 177.046 176.600 -0.132 0.000 1.040 155 K CA -0.035 56.199 56.287 -0.090 0.000 1.085 155 K CB 1.058 33.511 32.500 -0.077 0.000 0.873 155 K HN 0.473 nan 8.250 nan 0.000 0.539 156 I N 3.326 123.787 120.570 -0.182 0.000 2.330 156 I HA 0.219 4.402 4.170 0.021 0.000 0.289 156 I C -2.131 173.885 176.117 -0.169 0.000 1.001 156 I CA -2.044 59.093 61.300 -0.272 0.000 1.193 156 I CB 1.350 39.062 38.000 -0.478 0.000 1.345 156 I HN -0.184 nan 8.210 nan 0.000 0.461 157 P HA 0.091 nan 4.420 nan 0.000 0.275 157 P C -0.862 176.395 177.300 -0.072 0.000 1.270 157 P CA -0.436 62.670 63.100 0.010 0.000 0.791 157 P CB 0.488 32.321 31.700 0.222 0.000 1.089 158 D N 0.334 120.694 120.400 -0.067 0.000 2.470 158 D HA 0.111 4.764 4.640 0.021 0.000 0.226 158 D C -0.451 175.622 176.300 -0.378 0.000 1.196 158 D CA 0.142 54.062 54.000 -0.133 0.000 0.979 158 D CB 0.071 40.833 40.800 -0.064 0.000 1.059 158 D HN -0.031 nan 8.370 nan 0.000 0.515 159 V N 4.012 123.715 119.914 -0.352 0.000 2.432 159 V HA 0.132 4.265 4.120 0.021 0.000 0.271 159 V C -1.909 174.140 176.094 -0.075 0.000 1.046 159 V CA -1.644 60.355 62.300 -0.501 0.000 0.945 159 V CB 0.981 32.699 31.823 -0.175 0.000 0.992 159 V HN 0.223 nan 8.190 nan 0.000 0.471 160 P HA 0.147 nan 4.420 nan 0.000 0.258 160 P C 0.999 178.379 177.300 0.133 0.000 1.172 160 P CA 1.636 64.747 63.100 0.018 0.000 0.762 160 P CB 0.362 32.072 31.700 0.015 0.000 0.764 161 G N 2.169 111.005 108.800 0.061 0.000 2.213 161 G HA2 -0.268 3.704 3.960 0.021 0.000 0.226 161 G HA3 -0.268 3.704 3.960 0.021 0.000 0.226 161 G C 0.315 175.096 174.900 -0.198 0.000 0.992 161 G CA -0.412 44.622 45.100 -0.109 0.000 0.632 161 G HN 0.437 nan 8.290 nan 0.000 0.511 162 F N 2.082 122.071 119.950 0.065 0.000 2.791 162 F HA 0.361 4.896 4.527 0.014 0.000 0.308 162 F C 1.890 177.565 175.800 -0.209 0.000 1.138 162 F CA 0.378 58.309 58.000 -0.117 0.000 1.294 162 F CB 0.763 39.719 39.000 -0.072 0.000 0.975 162 F HN 0.199 nan 8.300 nan 0.000 0.512 163 S N -0.342 115.412 115.700 0.089 0.000 2.561 163 S HA -0.115 4.368 4.470 0.021 0.000 0.225 163 S C 1.585 176.214 174.600 0.049 0.000 0.977 163 S CA 0.073 58.303 58.200 0.051 0.000 0.926 163 S CB -0.689 62.556 63.200 0.075 0.000 0.769 163 S HN 0.694 nan 8.310 nan 0.000 0.533 164 W N 1.595 122.929 121.300 0.055 0.000 2.863 164 W HA 0.367 5.041 4.660 0.024 0.000 0.258 164 W C -0.379 176.180 176.519 0.066 0.000 1.298 164 W CA -0.502 56.865 57.345 0.037 0.000 1.451 164 W CB -0.883 28.578 29.460 0.001 0.000 1.107 164 W HN -0.044 nan 8.180 nan 0.000 0.641 165 V N 3.048 122.453 119.914 -0.848 0.000 2.843 165 V HA 0.220 4.353 4.120 0.021 0.000 0.305 165 V C 0.227 176.168 176.094 -0.255 0.000 1.065 165 V CA 0.761 62.597 62.300 -0.774 0.000 1.116 165 V CB 0.930 32.357 31.823 -0.659 0.000 0.968 165 V HN 0.011 nan 8.190 nan 0.000 0.487 166 T N 5.347 119.806 114.554 -0.159 0.000 3.031 166 T HA 0.339 4.701 4.350 0.021 0.000 0.305 166 T C -2.714 171.961 174.700 -0.042 0.000 0.985 166 T CA -0.902 61.162 62.100 -0.060 0.000 1.008 166 T CB 1.677 70.542 68.868 -0.005 0.000 1.005 166 T HN 0.452 nan 8.240 nan 0.000 0.444 167 P HA 0.062 nan 4.420 nan 0.000 0.258 167 P C 0.741 178.031 177.300 -0.018 0.000 1.187 167 P CA -0.111 62.970 63.100 -0.031 0.000 0.767 167 P CB -0.097 31.576 31.700 -0.045 0.000 0.770 168 C N 3.220 122.516 119.300 -0.008 0.000 3.038 168 C HA 0.494 4.967 4.460 0.021 0.000 0.279 168 C C 0.783 175.764 174.990 -0.014 0.000 1.276 168 C CA -0.710 58.306 59.018 -0.004 0.000 1.697 168 C CB -1.617 26.130 27.740 0.012 0.000 2.032 168 C HN 0.537 nan 8.230 nan 0.000 0.636 169 I N -1.681 118.878 120.570 -0.020 0.000 2.730 169 I HA 0.720 4.902 4.170 0.021 0.000 0.298 169 I C -0.547 175.553 176.117 -0.028 0.000 1.089 169 I CA -0.399 60.886 61.300 -0.025 0.000 1.041 169 I CB 2.038 40.022 38.000 -0.027 0.000 1.235 169 I HN -0.117 nan 8.210 nan 0.000 0.423 170 S N 2.538 118.224 115.700 -0.025 0.000 2.672 170 S HA 0.533 5.016 4.470 0.021 0.000 0.276 170 S C 1.222 175.811 174.600 -0.018 0.000 1.207 170 S CA -0.114 58.072 58.200 -0.023 0.000 1.002 170 S CB 1.735 64.922 63.200 -0.022 0.000 0.998 170 S HN 0.880 nan 8.310 nan 0.000 0.542 171 A N 1.318 124.129 122.820 -0.015 0.000 2.024 171 A HA -0.137 4.196 4.320 0.021 0.000 0.220 171 A C 1.498 179.107 177.584 0.041 0.000 1.164 171 A CA 1.547 53.582 52.037 -0.005 0.000 0.643 171 A CB -0.522 18.472 19.000 -0.010 0.000 0.806 171 A HN 0.719 nan 8.150 nan 0.000 0.451 172 K N -0.284 120.146 120.400 0.050 0.000 2.500 172 K HA 0.229 4.561 4.320 0.021 0.000 0.206 172 K C -0.464 176.173 176.600 0.061 0.000 1.034 172 K CA 0.363 56.717 56.287 0.111 0.000 1.179 172 K CB 0.078 32.605 32.500 0.045 0.000 0.884 172 K HN 0.175 nan 8.250 nan 0.000 0.493 173 D N 0.519 120.949 120.400 0.051 0.000 2.501 173 D HA 0.223 4.876 4.640 0.021 0.000 0.224 173 D C -0.568 175.771 176.300 0.064 0.000 1.202 173 D CA -0.057 53.961 54.000 0.029 0.000 0.829 173 D CB 0.578 41.375 40.800 -0.006 0.000 1.023 173 D HN 0.362 nan 8.370 nan 0.000 0.499 174 I N 0.109 120.736 120.570 0.094 0.000 2.802 174 I HA 0.381 4.564 4.170 0.021 0.000 0.298 174 I C -1.773 174.365 176.117 0.035 0.000 1.176 174 I CA -0.792 60.522 61.300 0.023 0.000 1.025 174 I CB 2.458 40.375 38.000 -0.139 0.000 1.243 174 I HN -0.399 nan 8.210 nan 0.000 0.424 175 V N 6.635 126.561 119.914 0.020 0.000 2.638 175 V HA 0.429 4.562 4.120 0.021 0.000 0.306 175 V C -1.216 174.930 176.094 0.086 0.000 1.052 175 V CA -0.534 61.810 62.300 0.073 0.000 0.885 175 V CB 1.760 33.710 31.823 0.212 0.000 0.999 175 V HN 0.544 nan 8.190 nan 0.000 0.424 176 Y N 4.318 124.756 120.300 0.231 0.000 2.352 176 Y HA 0.719 5.281 4.550 0.020 0.000 0.326 176 Y C 0.239 176.328 175.900 0.315 0.000 1.166 176 Y CA -0.796 57.462 58.100 0.263 0.000 1.182 176 Y CB 1.570 40.136 38.460 0.177 0.000 1.216 176 Y HN 0.416 nan 8.280 nan 0.000 0.474 177 I N 1.251 122.085 120.570 0.440 0.000 2.548 177 I HA 0.434 4.617 4.170 0.021 0.000 0.287 177 I C 0.348 176.584 176.117 0.199 0.000 1.103 177 I CA -0.415 61.070 61.300 0.307 0.000 1.049 177 I CB 2.146 40.252 38.000 0.176 0.000 1.232 177 I HN 0.793 nan 8.210 nan 0.000 0.429 178 G N 5.095 113.997 108.800 0.170 0.000 2.184 178 G HA2 -0.178 3.795 3.960 0.021 0.000 0.206 178 G HA3 -0.178 3.795 3.960 0.021 0.000 0.206 178 G C 0.130 175.058 174.900 0.047 0.000 0.995 178 G CA -0.691 44.462 45.100 0.088 0.000 0.651 178 G HN 0.460 nan 8.290 nan 0.000 0.511 179 L N 0.766 122.020 121.223 0.053 0.000 2.578 179 L HA 0.296 4.648 4.340 0.021 0.000 0.279 179 L C 1.735 178.567 176.870 -0.064 0.000 1.227 179 L CA 1.237 56.047 54.840 -0.052 0.000 0.900 179 L CB 0.254 42.245 42.059 -0.113 0.000 1.144 179 L HN 0.566 nan 8.230 nan 0.000 0.496 180 R N 0.233 120.659 120.500 -0.123 0.000 2.471 180 R HA 0.232 4.584 4.340 0.021 0.000 0.326 180 R C -0.724 175.502 176.300 -0.123 0.000 0.875 180 R CA -0.462 55.578 56.100 -0.100 0.000 1.102 180 R CB 0.314 30.575 30.300 -0.066 0.000 1.749 180 R HN 0.493 nan 8.270 nan 0.000 0.487 181 D N 1.260 121.559 120.400 -0.168 0.000 2.527 181 D HA 0.212 4.865 4.640 0.021 0.000 0.242 181 D C -1.512 174.753 176.300 -0.059 0.000 1.285 181 D CA -0.292 53.646 54.000 -0.104 0.000 0.886 181 D CB 1.692 42.443 40.800 -0.082 0.000 1.402 181 D HN 0.011 nan 8.370 nan 0.000 0.528 182 V N 2.853 122.711 119.914 -0.094 0.000 2.448 182 V HA 0.412 4.545 4.120 0.021 0.000 0.295 182 V C 0.329 176.382 176.094 -0.069 0.000 1.025 182 V CA -0.936 61.305 62.300 -0.098 0.000 0.859 182 V CB 1.802 33.520 31.823 -0.175 0.000 0.988 182 V HN 0.371 nan 8.190 nan 0.000 0.431 183 D N 5.395 125.775 120.400 -0.034 0.000 2.361 183 D HA 0.171 4.824 4.640 0.021 0.000 0.239 183 D C -1.506 174.791 176.300 -0.005 0.000 1.200 183 D CA -1.280 52.708 54.000 -0.019 0.000 0.915 183 D CB 1.238 42.034 40.800 -0.007 0.000 1.170 183 D HN 0.237 nan 8.370 nan 0.000 0.444 184 P HA -0.103 nan 4.420 nan 0.000 0.214 184 P C 1.415 178.761 177.300 0.078 0.000 1.163 184 P CA 1.517 64.638 63.100 0.035 0.000 0.883 184 P CB 0.097 31.801 31.700 0.006 0.000 0.788 185 G N -0.149 108.675 108.800 0.040 0.000 2.442 185 G HA2 -0.262 3.710 3.960 0.021 0.000 0.219 185 G HA3 -0.262 3.710 3.960 0.021 0.000 0.219 185 G C 1.459 176.414 174.900 0.092 0.000 1.141 185 G CA 0.694 45.829 45.100 0.058 0.000 0.763 185 G HN 0.295 nan 8.290 nan 0.000 0.554 186 E N -0.667 119.556 120.200 0.038 0.000 2.077 186 E HA -0.141 4.222 4.350 0.021 0.000 0.193 186 E C 2.112 178.708 176.600 -0.006 0.000 0.989 186 E CA 0.639 57.033 56.400 -0.010 0.000 0.800 186 E CB -0.307 29.358 29.700 -0.059 0.000 0.746 186 E HN 0.610 nan 8.360 nan 0.000 0.452 187 H N -0.478 118.544 119.070 -0.080 0.000 2.353 187 H HA -0.181 4.388 4.556 0.021 0.000 0.300 187 H C 2.104 177.405 175.328 -0.046 0.000 1.090 187 H CA 1.455 57.438 56.048 -0.109 0.000 1.327 187 H CB 0.027 29.740 29.762 -0.082 0.000 1.383 187 H HN 0.200 nan 8.280 nan 0.000 0.508 188 Y N 1.413 121.669 120.300 -0.073 0.000 2.128 188 Y HA -0.237 4.325 4.550 0.019 0.000 0.284 188 Y C 2.473 178.301 175.900 -0.120 0.000 1.154 188 Y CA 1.829 59.866 58.100 -0.105 0.000 1.149 188 Y CB -0.578 37.852 38.460 -0.050 0.000 0.976 188 Y HN 0.150 nan 8.280 nan 0.000 0.505 189 I N -0.553 119.936 120.570 -0.134 0.000 2.226 189 I HA -0.331 3.851 4.170 0.021 0.000 0.245 189 I C 2.405 178.400 176.117 -0.205 0.000 1.100 189 I CA 1.154 62.344 61.300 -0.183 0.000 1.374 189 I CB -0.470 37.492 38.000 -0.064 0.000 1.057 189 I HN 0.266 nan 8.210 nan 0.000 0.413 190 L N 0.458 121.564 121.223 -0.195 0.000 1.989 190 L HA -0.235 4.117 4.340 0.021 0.000 0.211 190 L C 2.673 179.451 176.870 -0.153 0.000 1.071 190 L CA 1.398 56.142 54.840 -0.160 0.000 0.749 190 L CB -0.560 41.332 42.059 -0.279 0.000 0.890 190 L HN 0.205 nan 8.230 nan 0.000 0.431 191 K N -0.700 119.527 120.400 -0.287 0.000 2.103 191 K HA -0.043 4.289 4.320 0.021 0.000 0.204 191 K C 2.065 178.513 176.600 -0.254 0.000 1.052 191 K CA 1.338 57.474 56.287 -0.252 0.000 0.945 191 K CB -0.788 31.514 32.500 -0.329 0.000 0.722 191 K HN 0.269 nan 8.250 nan 0.000 0.443 192 T N 2.039 116.359 114.554 -0.390 0.000 2.777 192 T HA 0.014 4.376 4.350 0.021 0.000 0.266 192 T C 1.845 176.413 174.700 -0.220 0.000 1.040 192 T CA 0.861 62.729 62.100 -0.386 0.000 1.141 192 T CB -0.029 68.429 68.868 -0.682 0.000 0.868 192 T HN 0.082 nan 8.240 nan 0.000 0.444 193 L N 0.228 121.343 121.223 -0.180 0.000 2.558 193 L HA 0.276 4.628 4.340 0.021 0.000 0.225 193 L C 1.677 178.509 176.870 -0.064 0.000 1.128 193 L CA 0.216 54.994 54.840 -0.103 0.000 0.868 193 L CB -0.413 41.596 42.059 -0.083 0.000 1.006 193 L HN 0.462 nan 8.230 nan 0.000 0.454 194 G N 1.597 110.355 108.800 -0.069 0.000 2.225 194 G HA2 -0.273 3.700 3.960 0.021 0.000 0.264 194 G HA3 -0.273 3.700 3.960 0.021 0.000 0.264 194 G C 0.133 175.029 174.900 -0.007 0.000 1.060 194 G CA -0.219 44.857 45.100 -0.040 0.000 0.833 194 G HN 0.283 nan 8.290 nan 0.000 0.498 195 I N -0.231 120.355 120.570 0.028 0.000 2.588 195 I HA 0.186 4.369 4.170 0.021 0.000 0.283 195 I C 0.883 177.022 176.117 0.038 0.000 1.119 195 I CA -0.377 60.965 61.300 0.070 0.000 1.419 195 I CB 0.907 38.992 38.000 0.140 0.000 1.394 195 I HN 0.035 nan 8.210 nan 0.000 0.562 196 K N 7.418 127.740 120.400 -0.131 0.000 2.312 196 K HA 0.254 4.586 4.320 0.021 0.000 0.287 196 K C -1.199 175.270 176.600 -0.218 0.000 1.062 196 K CA 0.058 56.079 56.287 -0.444 0.000 0.934 196 K CB 0.240 32.143 32.500 -0.995 0.000 1.027 196 K HN 0.402 nan 8.250 nan 0.000 0.478 197 Y N 1.352 121.437 120.300 -0.358 0.000 2.588 197 Y HA 0.646 5.209 4.550 0.021 0.000 0.343 197 Y C -1.385 174.225 175.900 -0.483 0.000 1.065 197 Y CA -1.643 56.354 58.100 -0.171 0.000 1.038 197 Y CB 1.067 39.542 38.460 0.025 0.000 1.297 197 Y HN 0.280 nan 8.280 nan 0.000 0.467 198 F N 2.227 122.309 119.950 0.220 0.000 2.552 198 F HA 0.495 5.034 4.527 0.021 0.000 0.369 198 F C 0.410 176.323 175.800 0.189 0.000 1.112 198 F CA -0.745 57.331 58.000 0.126 0.000 1.129 198 F CB 1.374 40.412 39.000 0.063 0.000 1.360 198 F HN 0.733 nan 8.300 nan 0.000 0.473 199 S N 2.057 117.956 115.700 0.332 0.000 2.626 199 S HA 0.160 4.643 4.470 0.021 0.000 0.257 199 S C 1.440 176.137 174.600 0.160 0.000 1.288 199 S CA -0.706 57.618 58.200 0.207 0.000 0.980 199 S CB 0.681 63.977 63.200 0.159 0.000 0.975 199 S HN 0.495 nan 8.310 nan 0.000 0.577 200 M N 0.680 120.336 119.600 0.094 0.000 2.358 200 M HA -0.052 4.440 4.480 0.021 0.000 0.264 200 M C 2.152 178.499 176.300 0.078 0.000 1.064 200 M CA 1.289 56.636 55.300 0.078 0.000 1.093 200 M CB -2.229 30.398 32.600 0.047 0.000 1.401 200 M HN 0.828 nan 8.290 nan 0.000 0.440 201 T N 0.377 114.977 114.554 0.077 0.000 2.708 201 T HA -0.133 4.230 4.350 0.021 0.000 0.266 201 T C 1.665 176.414 174.700 0.082 0.000 1.037 201 T CA 1.445 63.586 62.100 0.067 0.000 1.146 201 T CB -0.069 68.836 68.868 0.061 0.000 0.865 201 T HN 0.302 nan 8.240 nan 0.000 0.435 202 E N 0.704 120.974 120.200 0.117 0.000 2.150 202 E HA -0.025 4.337 4.350 0.021 0.000 0.193 202 E C 2.269 178.958 176.600 0.149 0.000 0.985 202 E CA 0.376 56.861 56.400 0.142 0.000 0.814 202 E CB -0.552 29.271 29.700 0.204 0.000 0.752 202 E HN 0.265 nan 8.360 nan 0.000 0.466 203 V N 1.562 121.559 119.914 0.139 0.000 2.427 203 V HA -0.224 3.909 4.120 0.021 0.000 0.248 203 V C 1.435 177.562 176.094 0.055 0.000 1.051 203 V CA 1.879 64.233 62.300 0.089 0.000 1.048 203 V CB -0.407 31.464 31.823 0.081 0.000 0.666 203 V HN 0.221 nan 8.190 nan 0.000 0.456 204 D N -0.210 120.223 120.400 0.056 0.000 2.144 204 D HA -0.141 4.512 4.640 0.021 0.000 0.200 204 D C 2.269 178.588 176.300 0.032 0.000 0.978 204 D CA 1.156 55.178 54.000 0.038 0.000 0.833 204 D CB -0.207 40.615 40.800 0.037 0.000 0.961 204 D HN 0.372 nan 8.370 nan 0.000 0.470 205 R N 0.565 121.090 120.500 0.042 0.000 2.066 205 R HA -0.033 4.319 4.340 0.021 0.000 0.232 205 R C 2.184 178.502 176.300 0.031 0.000 1.131 205 R CA 0.908 57.030 56.100 0.035 0.000 0.955 205 R CB -0.141 30.184 30.300 0.042 0.000 0.851 205 R HN 0.166 nan 8.270 nan 0.000 0.432 206 L N -0.610 120.638 121.223 0.042 0.000 2.298 206 L HA 0.307 4.660 4.340 0.021 0.000 0.209 206 L C 0.796 177.664 176.870 -0.003 0.000 1.084 206 L CA 0.346 55.203 54.840 0.029 0.000 0.816 206 L CB 0.099 42.191 42.059 0.055 0.000 0.967 206 L HN 0.531 nan 8.230 nan 0.000 0.460 207 G N 0.363 109.157 108.800 -0.010 0.000 2.712 207 G HA2 -0.209 3.763 3.960 0.021 0.000 0.686 207 G HA3 -0.209 3.763 3.960 0.021 0.000 0.686 207 G C -0.074 174.781 174.900 -0.076 0.000 1.181 207 G CA -0.303 44.768 45.100 -0.049 0.000 0.762 207 G HN -0.015 nan 8.290 nan 0.000 0.641 208 I N 1.940 122.443 120.570 -0.111 0.000 2.567 208 I HA 0.102 4.285 4.170 0.021 0.000 0.257 208 I C 2.415 178.447 176.117 -0.140 0.000 1.184 208 I CA 2.851 64.084 61.300 -0.112 0.000 1.451 208 I CB -0.411 37.527 38.000 -0.103 0.000 1.089 208 I HN 0.875 nan 8.210 nan 0.000 0.441 209 G N -0.192 108.457 108.800 -0.251 0.000 2.394 209 G HA2 -0.281 3.692 3.960 0.021 0.000 0.214 209 G HA3 -0.281 3.692 3.960 0.021 0.000 0.214 209 G C 1.729 176.617 174.900 -0.019 0.000 1.176 209 G CA 0.796 45.794 45.100 -0.170 0.000 0.786 209 G HN 0.305 nan 8.290 nan 0.000 0.533 210 K N 0.260 120.628 120.400 -0.052 0.000 2.097 210 K HA 0.067 4.400 4.320 0.021 0.000 0.205 210 K C 2.505 179.051 176.600 -0.091 0.000 1.050 210 K CA 0.801 57.068 56.287 -0.033 0.000 0.938 210 K CB -0.551 31.941 32.500 -0.014 0.000 0.718 210 K HN 0.132 nan 8.250 nan 0.000 0.442 211 V N 0.807 120.616 119.914 -0.175 0.000 2.287 211 V HA -0.301 3.832 4.120 0.021 0.000 0.248 211 V C 2.335 178.134 176.094 -0.493 0.000 1.053 211 V CA 1.797 63.796 62.300 -0.501 0.000 1.027 211 V CB -0.435 31.120 31.823 -0.447 0.000 0.646 211 V HN 0.374 nan 8.190 nan 0.000 0.447 212 M N -0.639 118.849 119.600 -0.186 0.000 2.175 212 M HA -0.139 4.353 4.480 0.021 0.000 0.264 212 M C 2.169 178.438 176.300 -0.052 0.000 1.063 212 M CA 1.558 56.808 55.300 -0.083 0.000 1.119 212 M CB -1.272 31.378 32.600 0.083 0.000 1.377 212 M HN 0.545 nan 8.290 nan 0.000 0.415 213 E N 0.685 120.874 120.200 -0.018 0.000 2.058 213 E HA -0.228 4.135 4.350 0.021 0.000 0.194 213 E C 1.701 178.310 176.600 0.015 0.000 0.997 213 E CA 1.615 58.021 56.400 0.009 0.000 0.801 213 E CB 0.061 29.774 29.700 0.022 0.000 0.746 213 E HN 0.597 nan 8.360 nan 0.000 0.450 214 E N -0.334 119.864 120.200 -0.003 0.000 2.072 214 E HA -0.119 4.243 4.350 0.021 0.000 0.191 214 E C 2.187 178.874 176.600 0.144 0.000 0.985 214 E CA 1.509 57.965 56.400 0.092 0.000 0.801 214 E CB -0.062 29.743 29.700 0.175 0.000 0.750 214 E HN 0.234 nan 8.360 nan 0.000 0.452 215 T N 1.723 116.276 114.554 -0.001 0.000 2.652 215 T HA -0.138 4.225 4.350 0.021 0.000 0.267 215 T C 1.935 176.729 174.700 0.156 0.000 1.039 215 T CA 0.983 63.149 62.100 0.109 0.000 1.153 215 T CB -0.248 68.597 68.868 -0.039 0.000 0.863 215 T HN 0.085 nan 8.240 nan 0.000 0.428 216 L N 0.710 121.975 121.223 0.071 0.000 2.131 216 L HA -0.069 4.283 4.340 0.021 0.000 0.210 216 L C 2.832 179.745 176.870 0.071 0.000 1.092 216 L CA 0.906 55.781 54.840 0.059 0.000 0.759 216 L CB -0.555 41.513 42.059 0.015 0.000 0.903 216 L HN 0.276 nan 8.230 nan 0.000 0.435 217 S N -0.822 114.932 115.700 0.089 0.000 2.371 217 S HA -0.216 4.267 4.470 0.021 0.000 0.224 217 S C 2.038 176.707 174.600 0.115 0.000 1.029 217 S CA 0.835 59.085 58.200 0.084 0.000 0.978 217 S CB -0.263 62.990 63.200 0.087 0.000 0.833 217 S HN 0.481 nan 8.310 nan 0.000 0.466 218 Y N 1.635 121.966 120.300 0.052 0.000 2.181 218 Y HA 0.050 4.612 4.550 0.020 0.000 0.288 218 Y C 1.767 177.689 175.900 0.036 0.000 1.146 218 Y CA 1.654 59.786 58.100 0.054 0.000 1.164 218 Y CB -0.181 38.336 38.460 0.095 0.000 0.982 218 Y HN 0.247 nan 8.280 nan 0.000 0.515 219 L N -0.633 120.636 121.223 0.076 0.000 2.375 219 L HA -0.007 4.346 4.340 0.021 0.000 0.215 219 L C 1.263 178.104 176.870 -0.048 0.000 1.108 219 L CA 0.457 55.283 54.840 -0.023 0.000 0.830 219 L CB -0.014 42.100 42.059 0.092 0.000 0.959 219 L HN 0.231 nan 8.230 nan 0.000 0.457 220 L N -1.605 119.606 121.223 -0.020 0.000 2.906 220 L HA 0.283 4.636 4.340 0.021 0.000 0.255 220 L C 2.155 179.006 176.870 -0.031 0.000 1.166 220 L CA 0.002 54.827 54.840 -0.025 0.000 0.977 220 L CB -0.065 41.987 42.059 -0.010 0.000 1.313 220 L HN 0.093 nan 8.230 nan 0.000 0.549 221 G N 1.013 109.788 108.800 -0.041 0.000 2.552 221 G HA2 -0.228 3.745 3.960 0.021 0.000 0.216 221 G HA3 -0.228 3.745 3.960 0.021 0.000 0.216 221 G C 1.632 176.507 174.900 -0.041 0.000 1.240 221 G CA 0.443 45.523 45.100 -0.034 0.000 0.796 221 G HN 0.141 nan 8.290 nan 0.000 0.568 222 R N 1.079 121.542 120.500 -0.061 0.000 2.112 222 R HA -0.056 4.297 4.340 0.021 0.000 0.242 222 R C 0.955 177.233 176.300 -0.038 0.000 1.137 222 R CA 1.863 57.931 56.100 -0.052 0.000 0.944 222 R CB -0.820 29.440 30.300 -0.067 0.000 0.857 222 R HN 0.679 nan 8.270 nan 0.000 0.435 223 K N -1.074 119.303 120.400 -0.039 0.000 2.607 223 K HA 0.336 4.669 4.320 0.021 0.000 0.287 223 K C -1.115 175.469 176.600 -0.027 0.000 0.996 223 K CA -0.972 55.298 56.287 -0.028 0.000 0.876 223 K CB 1.443 33.929 32.500 -0.023 0.000 1.496 223 K HN -0.376 nan 8.250 nan 0.000 0.415 224 K N 1.655 122.042 120.400 -0.021 0.000 2.326 224 K HA 0.302 4.635 4.320 0.021 0.000 0.275 224 K C -0.388 176.200 176.600 -0.019 0.000 1.018 224 K CA -0.215 56.059 56.287 -0.021 0.000 0.962 224 K CB 0.834 33.321 32.500 -0.022 0.000 0.953 224 K HN 0.784 nan 8.250 nan 0.000 0.475 225 R N 0.817 121.304 120.500 -0.021 0.000 2.692 225 R HA 0.420 4.772 4.340 0.021 0.000 0.269 225 R C -3.074 173.211 176.300 -0.025 0.000 1.030 225 R CA -1.947 54.142 56.100 -0.019 0.000 0.882 225 R CB -0.741 29.550 30.300 -0.016 0.000 1.250 225 R HN 0.214 nan 8.270 nan 0.000 0.465 226 P HA 0.064 nan 4.420 nan 0.000 0.263 226 P C -0.597 176.708 177.300 0.008 0.000 1.175 226 P CA 0.330 63.399 63.100 -0.051 0.000 0.761 226 P CB 0.371 31.991 31.700 -0.134 0.000 0.794 227 I N 2.806 123.410 120.570 0.055 0.000 2.404 227 I HA 0.292 4.474 4.170 0.021 0.000 0.293 227 I C 0.239 176.474 176.117 0.196 0.000 0.992 227 I CA -0.649 60.708 61.300 0.095 0.000 1.149 227 I CB 1.346 39.376 38.000 0.051 0.000 1.315 227 I HN 0.420 nan 8.210 nan 0.000 0.446 228 H N 6.239 125.392 119.070 0.138 0.000 2.511 228 H HA 0.530 5.099 4.556 0.022 0.000 0.328 228 H C -1.434 173.982 175.328 0.147 0.000 1.044 228 H CA -0.696 55.479 56.048 0.211 0.000 1.212 228 H CB 1.512 31.422 29.762 0.247 0.000 1.428 228 H HN 0.421 nan 8.280 nan 0.000 0.483 229 L N 4.639 125.773 121.223 -0.147 0.000 2.294 229 L HA 0.413 4.765 4.340 0.021 0.000 0.283 229 L C -0.774 176.063 176.870 -0.055 0.000 1.015 229 L CA -0.064 54.766 54.840 -0.018 0.000 0.831 229 L CB 1.398 43.448 42.059 -0.016 0.000 1.217 229 L HN 0.565 nan 8.230 nan 0.000 0.420 230 S N 5.277 121.017 115.700 0.067 0.000 2.423 230 S HA 0.442 4.924 4.470 0.021 0.000 0.317 230 S C -0.866 173.645 174.600 -0.148 0.000 1.065 230 S CA -0.374 57.804 58.200 -0.036 0.000 1.111 230 S CB -0.223 62.864 63.200 -0.188 0.000 0.968 230 S HN 0.445 nan 8.310 nan 0.000 0.474 231 F N 4.783 124.612 119.950 -0.202 0.000 2.361 231 F HA 0.381 4.920 4.527 0.021 0.000 0.364 231 F C 0.063 175.710 175.800 -0.256 0.000 1.120 231 F CA -1.212 56.678 58.000 -0.183 0.000 1.102 231 F CB 0.796 39.719 39.000 -0.128 0.000 1.183 231 F HN 0.424 nan 8.300 nan 0.000 0.476 232 D N 4.630 124.896 120.400 -0.223 0.000 2.232 232 D HA 0.122 4.775 4.640 0.021 0.000 0.242 232 D C 1.173 177.529 176.300 0.095 0.000 1.093 232 D CA -0.248 53.656 54.000 -0.159 0.000 0.845 232 D CB 1.741 42.474 40.800 -0.112 0.000 1.124 232 D HN 0.415 nan 8.370 nan 0.000 0.467 233 V N 1.749 121.786 119.914 0.205 0.000 2.867 233 V HA -0.147 3.985 4.120 0.021 0.000 0.260 233 V C 1.219 177.441 176.094 0.213 0.000 1.099 233 V CA 1.777 64.249 62.300 0.287 0.000 1.122 233 V CB -0.754 31.179 31.823 0.185 0.000 0.708 233 V HN 0.568 nan 8.190 nan 0.000 0.490 234 D N 0.948 121.442 120.400 0.157 0.000 2.336 234 D HA 0.115 4.768 4.640 0.021 0.000 0.229 234 D C 1.878 178.243 176.300 0.107 0.000 1.061 234 D CA 0.841 54.933 54.000 0.154 0.000 0.875 234 D CB -0.216 40.700 40.800 0.195 0.000 0.904 234 D HN 0.424 nan 8.370 nan 0.000 0.525 235 G N 0.167 109.004 108.800 0.061 0.000 2.430 235 G HA2 0.035 4.007 3.960 0.021 0.000 0.216 235 G HA3 0.035 4.007 3.960 0.021 0.000 0.216 235 G C 0.790 175.721 174.900 0.053 0.000 1.146 235 G CA -0.051 45.040 45.100 -0.015 0.000 0.793 235 G HN 0.286 nan 8.290 nan 0.000 0.537 236 L N 0.787 122.097 121.223 0.145 0.000 2.418 236 L HA 0.245 4.598 4.340 0.021 0.000 0.265 236 L C 0.150 177.167 176.870 0.246 0.000 1.143 236 L CA -0.794 54.181 54.840 0.226 0.000 0.809 236 L CB 1.043 43.280 42.059 0.298 0.000 1.124 236 L HN 0.103 nan 8.230 nan 0.000 0.456 237 D N 3.076 123.666 120.400 0.317 0.000 2.472 237 D HA -0.010 4.642 4.640 0.021 0.000 0.237 237 D C -1.446 174.957 176.300 0.172 0.000 1.141 237 D CA -0.846 53.285 54.000 0.219 0.000 0.875 237 D CB 0.941 41.866 40.800 0.207 0.000 1.192 237 D HN 0.277 nan 8.370 nan 0.000 0.450 238 P HA -0.142 nan 4.420 nan 0.000 0.231 238 P C 0.697 177.980 177.300 -0.030 0.000 1.158 238 P CA 0.695 63.825 63.100 0.050 0.000 0.763 238 P CB -0.072 31.651 31.700 0.038 0.000 0.805 239 S N -2.152 113.441 115.700 -0.178 0.000 2.522 239 S HA -0.000 4.483 4.470 0.021 0.000 0.227 239 S C 1.363 175.700 174.600 -0.440 0.000 0.986 239 S CA 0.401 58.382 58.200 -0.365 0.000 0.929 239 S CB -1.009 61.848 63.200 -0.573 0.000 0.769 239 S HN 0.016 nan 8.310 nan 0.000 0.529 240 F N 2.234 122.231 119.950 0.079 0.000 2.592 240 F HA 0.273 4.812 4.527 0.021 0.000 0.280 240 F C 1.146 177.011 175.800 0.108 0.000 1.083 240 F CA 0.305 58.370 58.000 0.108 0.000 1.365 240 F CB -0.030 39.081 39.000 0.184 0.000 1.100 240 F HN 0.257 nan 8.300 nan 0.000 0.633 241 T N -1.414 113.298 114.554 0.263 0.000 3.410 241 T HA 0.289 4.651 4.350 0.021 0.000 0.328 241 T C -2.169 172.607 174.700 0.126 0.000 1.567 241 T CA -1.592 60.620 62.100 0.187 0.000 1.626 241 T CB 1.199 70.191 68.868 0.205 0.000 0.939 241 T HN -0.123 nan 8.240 nan 0.000 0.656 242 P HA 0.135 nan 4.420 nan 0.000 0.224 242 P C 0.828 178.165 177.300 0.063 0.000 1.157 242 P CA 0.252 63.389 63.100 0.061 0.000 0.799 242 P CB -0.002 31.719 31.700 0.035 0.000 0.809 243 A N 0.241 123.100 122.820 0.065 0.000 3.048 243 A HA 0.355 4.688 4.320 0.021 0.000 0.264 243 A C 0.303 177.928 177.584 0.069 0.000 1.796 243 A CA 0.351 52.423 52.037 0.058 0.000 1.445 243 A CB -1.341 17.690 19.000 0.052 0.000 1.074 243 A HN 0.189 nan 8.150 nan 0.000 0.621 244 T N -1.063 113.537 114.554 0.076 0.000 2.894 244 T HA 0.515 4.878 4.350 0.021 0.000 0.309 244 T C 1.345 176.100 174.700 0.091 0.000 1.208 244 T CA 0.266 62.420 62.100 0.090 0.000 1.016 244 T CB 1.316 70.251 68.868 0.112 0.000 1.192 244 T HN 0.494 nan 8.240 nan 0.000 0.491 245 G N 1.183 110.045 108.800 0.103 0.000 2.433 245 G HA2 -0.002 3.971 3.960 0.021 0.000 0.216 245 G HA3 -0.002 3.971 3.960 0.021 0.000 0.216 245 G C 0.788 175.757 174.900 0.116 0.000 1.186 245 G CA 1.370 46.532 45.100 0.104 0.000 0.779 245 G HN 0.973 nan 8.290 nan 0.000 0.543 246 T N 0.292 114.932 114.554 0.143 0.000 3.368 246 T HA 0.528 4.890 4.350 0.021 0.000 0.321 246 T C -2.689 172.135 174.700 0.207 0.000 1.830 246 T CA -1.724 60.466 62.100 0.151 0.000 1.494 246 T CB 1.685 70.594 68.868 0.068 0.000 1.045 246 T HN 0.116 nan 8.240 nan 0.000 0.729 247 P HA 0.376 nan 4.420 nan 0.000 0.271 247 P C -0.715 176.647 177.300 0.103 0.000 1.216 247 P CA -0.339 62.835 63.100 0.123 0.000 0.776 247 P CB 1.427 33.181 31.700 0.089 0.000 0.881 248 V N 3.374 123.332 119.914 0.073 0.000 2.623 248 V HA 0.173 4.305 4.120 0.021 0.000 0.304 248 V C 0.725 176.834 176.094 0.024 0.000 1.054 248 V CA -1.044 61.277 62.300 0.035 0.000 0.882 248 V CB 1.756 33.567 31.823 -0.018 0.000 1.002 248 V HN 0.538 nan 8.190 nan 0.000 0.424 249 V N 1.833 121.759 119.914 0.019 0.000 3.139 249 V HA 0.690 4.823 4.120 0.021 0.000 0.307 249 V C 1.239 177.343 176.094 0.016 0.000 1.095 249 V CA 0.761 63.069 62.300 0.015 0.000 1.160 249 V CB 0.472 32.299 31.823 0.007 0.000 1.003 249 V HN 2.064 nan 8.190 nan 0.000 0.489 250 G N 1.604 110.419 108.800 0.025 0.000 2.160 250 G HA2 -0.023 3.950 3.960 0.021 0.000 0.244 250 G HA3 -0.023 3.950 3.960 0.021 0.000 0.244 250 G C 0.473 175.404 174.900 0.052 0.000 1.022 250 G CA 0.207 45.327 45.100 0.035 0.000 0.741 250 G HN 1.834 nan 8.290 nan 0.000 0.508 251 G N -1.130 107.716 108.800 0.076 0.000 2.543 251 G HA2 0.650 4.622 3.960 0.021 0.000 0.290 251 G HA3 0.650 4.622 3.960 0.021 0.000 0.290 251 G C 0.562 175.547 174.900 0.140 0.000 1.310 251 G CA -0.983 44.174 45.100 0.096 0.000 1.025 251 G HN 0.706 nan 8.290 nan 0.000 0.502 252 L N 0.574 121.876 121.223 0.131 0.000 2.485 252 L HA 0.207 4.560 4.340 0.021 0.000 0.275 252 L C 1.565 178.548 176.870 0.188 0.000 1.207 252 L CA -0.378 54.538 54.840 0.127 0.000 0.855 252 L CB 0.437 42.548 42.059 0.087 0.000 1.114 252 L HN 0.709 nan 8.230 nan 0.000 0.485 253 T N -1.266 113.370 114.554 0.138 0.000 2.816 253 T HA 0.045 4.407 4.350 0.021 0.000 0.282 253 T C 0.919 175.415 174.700 -0.341 0.000 0.993 253 T CA -0.263 61.875 62.100 0.064 0.000 0.994 253 T CB 0.578 69.516 68.868 0.117 0.000 1.025 253 T HN 0.506 nan 8.240 nan 0.000 0.529 254 Y N 1.435 120.996 120.300 -1.232 0.000 2.081 254 Y HA -0.157 4.405 4.550 0.021 0.000 0.280 254 Y C 2.853 178.544 175.900 -0.347 0.000 1.163 254 Y CA 1.801 59.370 58.100 -0.886 0.000 1.135 254 Y CB -0.265 37.584 38.460 -1.020 0.000 0.970 254 Y HN 0.641 nan 8.280 nan 0.000 0.498 255 R N 0.152 120.581 120.500 -0.118 0.000 2.080 255 R HA -0.203 4.150 4.340 0.021 0.000 0.236 255 R C 2.223 178.504 176.300 -0.031 0.000 1.137 255 R CA 2.118 58.195 56.100 -0.038 0.000 0.943 255 R CB -0.386 29.928 30.300 0.024 0.000 0.846 255 R HN 0.502 nan 8.270 nan 0.000 0.431 256 E N -0.612 119.575 120.200 -0.020 0.000 2.110 256 E HA -0.147 4.216 4.350 0.021 0.000 0.193 256 E C 2.084 178.715 176.600 0.052 0.000 0.988 256 E CA 1.071 57.494 56.400 0.039 0.000 0.804 256 E CB -0.196 29.524 29.700 0.033 0.000 0.745 256 E HN 0.522 nan 8.360 nan 0.000 0.458 257 G N 1.409 110.195 108.800 -0.023 0.000 2.421 257 G HA2 -0.239 3.733 3.960 0.021 0.000 0.216 257 G HA3 -0.239 3.733 3.960 0.021 0.000 0.216 257 G C 1.576 176.437 174.900 -0.065 0.000 1.171 257 G CA 0.467 45.582 45.100 0.025 0.000 0.775 257 G HN 0.094 nan 8.290 nan 0.000 0.543 258 L N -1.108 119.994 121.223 -0.202 0.000 2.141 258 L HA -0.033 4.319 4.340 0.021 0.000 0.209 258 L C 2.571 179.394 176.870 -0.078 0.000 1.094 258 L CA 0.887 55.608 54.840 -0.197 0.000 0.763 258 L CB -0.386 41.528 42.059 -0.242 0.000 0.908 258 L HN 0.275 nan 8.230 nan 0.000 0.437 259 Y N 0.817 121.062 120.300 -0.091 0.000 2.200 259 Y HA -0.229 4.334 4.550 0.021 0.000 0.290 259 Y C 2.388 178.266 175.900 -0.038 0.000 1.137 259 Y CA 1.390 59.457 58.100 -0.054 0.000 1.163 259 Y CB -0.110 38.324 38.460 -0.044 0.000 0.988 259 Y HN -0.005 nan 8.280 nan 0.000 0.518 260 I N -0.341 120.235 120.570 0.010 0.000 2.127 260 I HA -0.390 3.793 4.170 0.021 0.000 0.241 260 I C 2.486 178.547 176.117 -0.093 0.000 1.075 260 I CA 2.189 63.476 61.300 -0.022 0.000 1.334 260 I CB -0.854 37.195 38.000 0.081 0.000 1.040 260 I HN 0.364 nan 8.210 nan 0.000 0.405 261 T N -1.983 112.525 114.554 -0.078 0.000 2.867 261 T HA -0.123 4.239 4.350 0.021 0.000 0.268 261 T C 1.599 176.214 174.700 -0.140 0.000 1.057 261 T CA 1.093 63.124 62.100 -0.114 0.000 1.136 261 T CB -0.410 68.360 68.868 -0.164 0.000 0.874 261 T HN 0.419 nan 8.240 nan 0.000 0.466 262 E N 0.866 120.956 120.200 -0.185 0.000 2.106 262 E HA -0.101 4.262 4.350 0.021 0.000 0.192 262 E C 2.469 178.977 176.600 -0.153 0.000 0.984 262 E CA 0.958 57.265 56.400 -0.155 0.000 0.806 262 E CB -0.037 29.544 29.700 -0.199 0.000 0.750 262 E HN 0.485 nan 8.360 nan 0.000 0.458 263 E N 0.696 120.713 120.200 -0.305 0.000 2.150 263 E HA -0.114 4.248 4.350 0.021 0.000 0.193 263 E C 2.125 178.642 176.600 -0.137 0.000 0.985 263 E CA 0.626 56.866 56.400 -0.266 0.000 0.814 263 E CB -0.053 29.424 29.700 -0.373 0.000 0.752 263 E HN 0.361 nan 8.360 nan 0.000 0.466 264 I N 0.233 120.740 120.570 -0.106 0.000 2.252 264 I HA -0.274 3.909 4.170 0.021 0.000 0.245 264 I C 2.460 178.542 176.117 -0.057 0.000 1.102 264 I CA 0.930 62.189 61.300 -0.070 0.000 1.385 264 I CB -0.320 37.645 38.000 -0.058 0.000 1.064 264 I HN 0.068 nan 8.210 nan 0.000 0.414 265 Y N 2.383 122.590 120.300 -0.155 0.000 2.128 265 Y HA -0.262 4.301 4.550 0.021 0.000 0.284 265 Y C 2.350 178.194 175.900 -0.093 0.000 1.154 265 Y CA 1.620 59.639 58.100 -0.136 0.000 1.149 265 Y CB -0.311 38.061 38.460 -0.146 0.000 0.976 265 Y HN -0.025 nan 8.280 nan 0.000 0.505 266 K N -0.422 119.851 120.400 -0.212 0.000 2.281 266 K HA -0.152 4.180 4.320 0.021 0.000 0.203 266 K C 2.032 178.481 176.600 -0.251 0.000 1.046 266 K CA 1.624 57.748 56.287 -0.272 0.000 0.938 266 K CB -0.386 32.051 32.500 -0.104 0.000 0.737 266 K HN 0.604 nan 8.250 nan 0.000 0.458 267 T N -2.611 111.824 114.554 -0.198 0.000 2.904 267 T HA -0.005 4.358 4.350 0.021 0.000 0.267 267 T C 1.653 176.251 174.700 -0.170 0.000 1.059 267 T CA 1.003 63.017 62.100 -0.142 0.000 1.137 267 T CB -0.240 68.572 68.868 -0.093 0.000 0.879 267 T HN 0.353 nan 8.240 nan 0.000 0.467 268 G N 1.050 109.702 108.800 -0.246 0.000 2.148 268 G HA2 -0.215 3.758 3.960 0.021 0.000 0.254 268 G HA3 -0.215 3.758 3.960 0.021 0.000 0.254 268 G C 0.560 175.391 174.900 -0.116 0.000 0.981 268 G CA 0.450 45.415 45.100 -0.224 0.000 0.670 268 G HN 0.594 nan 8.290 nan 0.000 0.528 269 L N -0.454 120.715 121.223 -0.091 0.000 2.693 269 L HA 0.418 4.771 4.340 0.021 0.000 0.235 269 L C 1.223 178.077 176.870 -0.026 0.000 1.127 269 L CA -0.638 54.171 54.840 -0.052 0.000 0.914 269 L CB 0.281 42.315 42.059 -0.043 0.000 1.193 269 L HN 0.261 nan 8.230 nan 0.000 0.502 270 L N -0.301 120.905 121.223 -0.029 0.000 2.559 270 L HA -0.072 4.281 4.340 0.021 0.000 0.274 270 L C 1.094 177.978 176.870 0.024 0.000 1.205 270 L CA 0.984 55.817 54.840 -0.012 0.000 0.907 270 L CB 1.071 43.099 42.059 -0.051 0.000 1.153 270 L HN -0.019 nan 8.230 nan 0.000 0.490 271 S N 2.315 118.050 115.700 0.057 0.000 2.741 271 S HA 0.473 4.956 4.470 0.021 0.000 0.245 271 S C 0.358 174.922 174.600 -0.060 0.000 1.083 271 S CA 0.315 58.551 58.200 0.060 0.000 0.873 271 S CB 0.144 63.460 63.200 0.192 0.000 0.814 271 S HN 0.875 nan 8.310 nan 0.000 0.476 272 G N 1.406 110.191 108.800 -0.024 0.000 2.682 272 G HA2 0.642 4.614 3.960 0.021 0.000 0.300 272 G HA3 0.642 4.614 3.960 0.021 0.000 0.300 272 G C -2.153 172.535 174.900 -0.353 0.000 1.391 272 G CA -0.411 44.558 45.100 -0.219 0.000 0.990 272 G HN 0.322 nan 8.290 nan 0.000 0.501 273 L N 1.027 122.101 121.223 -0.247 0.000 2.431 273 L HA 0.731 5.084 4.340 0.021 0.000 0.266 273 L C -1.648 175.159 176.870 -0.105 0.000 0.978 273 L CA -0.823 53.894 54.840 -0.205 0.000 0.822 273 L CB 2.435 44.439 42.059 -0.093 0.000 1.310 273 L HN 0.410 nan 8.230 nan 0.000 0.409 274 D N 5.066 125.421 120.400 -0.075 0.000 2.505 274 D HA 0.522 5.175 4.640 0.021 0.000 0.249 274 D C -0.919 175.384 176.300 0.005 0.000 1.082 274 D CA 0.136 54.141 54.000 0.008 0.000 0.839 274 D CB 2.508 43.346 40.800 0.062 0.000 1.317 274 D HN 0.286 nan 8.370 nan 0.000 0.497 275 I N 3.142 123.714 120.570 0.002 0.000 2.437 275 I HA 0.233 4.416 4.170 0.021 0.000 0.279 275 I C -0.285 175.825 176.117 -0.013 0.000 1.028 275 I CA -0.276 61.020 61.300 -0.005 0.000 1.142 275 I CB 0.745 38.726 38.000 -0.032 0.000 1.266 275 I HN 0.109 nan 8.210 nan 0.000 0.461 276 M N 3.769 123.330 119.600 -0.065 0.000 2.761 276 M HA 0.519 5.012 4.480 0.021 0.000 0.305 276 M C 0.595 176.870 176.300 -0.043 0.000 1.235 276 M CA -0.601 54.640 55.300 -0.097 0.000 0.850 276 M CB 1.243 33.652 32.600 -0.319 0.000 1.744 276 M HN 0.400 nan 8.290 nan 0.000 0.480 277 E N -0.991 119.216 120.200 0.011 0.000 2.971 277 E HA -0.121 4.242 4.350 0.021 0.000 0.278 277 E C -0.852 175.791 176.600 0.073 0.000 1.009 277 E CA 0.304 56.745 56.400 0.067 0.000 0.862 277 E CB -2.280 27.472 29.700 0.088 0.000 1.436 277 E HN 0.496 nan 8.360 nan 0.000 0.434 278 V N 2.092 122.042 119.914 0.060 0.000 2.427 278 V HA 0.176 4.308 4.120 0.021 0.000 0.268 278 V C 0.727 176.854 176.094 0.054 0.000 1.046 278 V CA -0.234 62.102 62.300 0.060 0.000 0.970 278 V CB 1.153 33.005 31.823 0.050 0.000 1.001 278 V HN 0.132 nan 8.190 nan 0.000 0.476 279 N N 7.350 126.083 118.700 0.054 0.000 2.696 279 N HA 0.362 5.114 4.740 0.021 0.000 0.246 279 N C -2.025 173.508 175.510 0.038 0.000 1.057 279 N CA -2.010 51.065 53.050 0.042 0.000 0.867 279 N CB 2.338 40.849 38.487 0.041 0.000 1.141 279 N HN 0.188 nan 8.380 nan 0.000 0.517 280 P HA -0.058 nan 4.420 nan 0.000 0.218 280 P C 0.909 178.224 177.300 0.024 0.000 1.146 280 P CA 1.078 64.195 63.100 0.029 0.000 0.813 280 P CB 0.439 32.154 31.700 0.027 0.000 0.778 281 S N -0.917 114.795 115.700 0.021 0.000 2.447 281 S HA 0.004 4.487 4.470 0.021 0.000 0.233 281 S C 1.440 176.051 174.600 0.018 0.000 1.006 281 S CA 0.816 59.026 58.200 0.016 0.000 0.957 281 S CB -0.682 62.524 63.200 0.011 0.000 0.773 281 S HN 0.201 nan 8.310 nan 0.000 0.507 282 L N 1.031 122.268 121.223 0.024 0.000 2.607 282 L HA 0.261 4.614 4.340 0.021 0.000 0.228 282 L C 1.180 178.067 176.870 0.027 0.000 1.123 282 L CA -0.398 54.458 54.840 0.026 0.000 0.890 282 L CB -0.495 41.584 42.059 0.033 0.000 1.103 282 L HN 0.179 nan 8.230 nan 0.000 0.468 283 G N 0.416 109.231 108.800 0.026 0.000 2.356 283 G HA2 0.102 4.075 3.960 0.021 0.000 0.273 283 G HA3 0.102 4.075 3.960 0.021 0.000 0.273 283 G C 0.695 175.606 174.900 0.018 0.000 1.213 283 G CA -0.344 44.771 45.100 0.025 0.000 0.955 283 G HN 0.224 nan 8.290 nan 0.000 0.454 284 K N 0.621 121.031 120.400 0.016 0.000 2.281 284 K HA -0.061 4.272 4.320 0.021 0.000 0.203 284 K C 1.325 177.931 176.600 0.009 0.000 1.046 284 K CA 1.420 57.714 56.287 0.011 0.000 0.938 284 K CB -0.101 32.404 32.500 0.009 0.000 0.737 284 K HN 0.684 nan 8.250 nan 0.000 0.458 285 T N -4.804 109.756 114.554 0.010 0.000 2.816 285 T HA 0.246 4.609 4.350 0.021 0.000 0.299 285 T C -2.644 172.063 174.700 0.011 0.000 1.230 285 T CA -1.802 60.303 62.100 0.008 0.000 1.007 285 T CB 2.039 70.910 68.868 0.005 0.000 1.289 285 T HN -0.357 nan 8.240 nan 0.000 0.508 286 P HA -0.004 nan 4.420 nan 0.000 0.221 286 P C 1.378 178.686 177.300 0.012 0.000 1.150 286 P CA 0.520 63.627 63.100 0.011 0.000 0.800 286 P CB 0.213 31.918 31.700 0.008 0.000 0.787 287 E N 0.415 120.621 120.200 0.010 0.000 2.152 287 E HA -0.176 4.187 4.350 0.021 0.000 0.192 287 E C 1.691 178.300 176.600 0.015 0.000 0.983 287 E CA 1.036 57.442 56.400 0.010 0.000 0.818 287 E CB -0.147 29.555 29.700 0.004 0.000 0.758 287 E HN 0.299 nan 8.360 nan 0.000 0.467 288 E N -0.121 120.089 120.200 0.015 0.000 2.150 288 E HA -0.113 4.249 4.350 0.021 0.000 0.193 288 E C 2.134 178.754 176.600 0.032 0.000 0.985 288 E CA 1.000 57.413 56.400 0.022 0.000 0.814 288 E CB 0.278 29.988 29.700 0.018 0.000 0.752 288 E HN 0.104 nan 8.360 nan 0.000 0.466 289 V N 1.030 120.961 119.914 0.028 0.000 2.323 289 V HA -0.234 3.899 4.120 0.021 0.000 0.244 289 V C 2.710 178.825 176.094 0.035 0.000 1.041 289 V CA 2.140 64.459 62.300 0.032 0.000 1.025 289 V CB -0.818 31.021 31.823 0.026 0.000 0.656 289 V HN 0.487 nan 8.190 nan 0.000 0.451 290 T N -1.199 113.373 114.554 0.029 0.000 2.867 290 T HA -0.244 4.119 4.350 0.021 0.000 0.268 290 T C 1.976 176.700 174.700 0.040 0.000 1.057 290 T CA 1.446 63.564 62.100 0.030 0.000 1.136 290 T CB -0.372 68.509 68.868 0.021 0.000 0.874 290 T HN 0.382 nan 8.240 nan 0.000 0.466 291 R N 0.745 121.271 120.500 0.044 0.000 2.096 291 R HA -0.084 4.269 4.340 0.021 0.000 0.235 291 R C 2.359 178.716 176.300 0.096 0.000 1.127 291 R CA 1.810 57.947 56.100 0.062 0.000 0.968 291 R CB -0.693 29.640 30.300 0.055 0.000 0.861 291 R HN 0.439 nan 8.270 nan 0.000 0.440 292 T N 0.282 114.888 114.554 0.086 0.000 2.770 292 T HA -0.064 4.299 4.350 0.021 0.000 0.263 292 T C 1.827 176.575 174.700 0.081 0.000 1.039 292 T CA 1.339 63.498 62.100 0.099 0.000 1.142 292 T CB -0.082 68.836 68.868 0.083 0.000 0.868 292 T HN 0.025 nan 8.240 nan 0.000 0.435 293 V N 2.716 122.666 119.914 0.059 0.000 2.343 293 V HA -0.167 3.966 4.120 0.021 0.000 0.247 293 V C 2.432 178.552 176.094 0.044 0.000 1.051 293 V CA 1.403 63.729 62.300 0.043 0.000 1.036 293 V CB -0.618 31.225 31.823 0.034 0.000 0.654 293 V HN 0.451 nan 8.190 nan 0.000 0.451 294 N N 0.087 118.821 118.700 0.057 0.000 2.120 294 N HA -0.139 4.614 4.740 0.021 0.000 0.188 294 N C 1.929 177.502 175.510 0.106 0.000 1.024 294 N CA 1.978 55.068 53.050 0.066 0.000 0.852 294 N CB -0.521 38.003 38.487 0.061 0.000 1.003 294 N HN 0.436 nan 8.380 nan 0.000 0.424 295 T N 1.028 115.675 114.554 0.155 0.000 2.777 295 T HA 0.011 4.373 4.350 0.021 0.000 0.266 295 T C 1.968 176.677 174.700 0.015 0.000 1.040 295 T CA 1.175 63.411 62.100 0.226 0.000 1.141 295 T CB -0.228 68.826 68.868 0.311 0.000 0.868 295 T HN 0.325 nan 8.240 nan 0.000 0.444 296 A N 0.815 123.632 122.820 -0.005 0.000 1.933 296 A HA -0.037 4.296 4.320 0.021 0.000 0.218 296 A C 2.539 180.053 177.584 -0.117 0.000 1.175 296 A CA 1.210 53.190 52.037 -0.095 0.000 0.628 296 A CB -0.930 18.048 19.000 -0.037 0.000 0.814 296 A HN 0.357 nan 8.150 nan 0.000 0.444 297 V N -0.296 119.589 119.914 -0.048 0.000 2.427 297 V HA -0.206 3.926 4.120 0.021 0.000 0.248 297 V C 3.035 179.092 176.094 -0.063 0.000 1.051 297 V CA 1.779 64.055 62.300 -0.040 0.000 1.048 297 V CB -1.026 30.795 31.823 -0.005 0.000 0.666 297 V HN 0.614 nan 8.190 nan 0.000 0.456 298 A N -0.096 122.690 122.820 -0.057 0.000 1.902 298 A HA -0.185 4.148 4.320 0.021 0.000 0.217 298 A C 2.068 179.531 177.584 -0.201 0.000 1.181 298 A CA 1.878 53.864 52.037 -0.084 0.000 0.623 298 A CB -0.522 18.473 19.000 -0.008 0.000 0.818 298 A HN 0.425 nan 8.150 nan 0.000 0.443 299 I N 0.069 120.459 120.570 -0.300 0.000 2.226 299 I HA -0.166 4.017 4.170 0.021 0.000 0.245 299 I C 2.558 178.468 176.117 -0.345 0.000 1.100 299 I CA 1.947 62.994 61.300 -0.421 0.000 1.374 299 I CB -0.892 36.669 38.000 -0.731 0.000 1.057 299 I HN 0.257 nan 8.210 nan 0.000 0.413 300 T N 0.646 115.047 114.554 -0.255 0.000 2.708 300 T HA -0.114 4.248 4.350 0.021 0.000 0.266 300 T C 2.036 176.707 174.700 -0.048 0.000 1.037 300 T CA 1.214 63.231 62.100 -0.138 0.000 1.146 300 T CB -0.377 68.478 68.868 -0.021 0.000 0.865 300 T HN 0.222 nan 8.240 nan 0.000 0.435 301 L N 0.794 121.996 121.223 -0.036 0.000 2.079 301 L HA -0.109 4.243 4.340 0.021 0.000 0.210 301 L C 3.047 179.851 176.870 -0.110 0.000 1.081 301 L CA 1.218 56.054 54.840 -0.007 0.000 0.752 301 L CB -0.752 41.288 42.059 -0.032 0.000 0.896 301 L HN 0.267 nan 8.230 nan 0.000 0.433 302 A N -0.872 121.838 122.820 -0.184 0.000 1.930 302 A HA -0.207 4.125 4.320 0.021 0.000 0.217 302 A C 2.364 179.763 177.584 -0.309 0.000 1.175 302 A CA 1.621 53.517 52.037 -0.235 0.000 0.627 302 A CB -1.036 17.830 19.000 -0.223 0.000 0.815 302 A HN 0.535 nan 8.150 nan 0.000 0.443 303 C N -1.831 117.241 119.300 -0.379 0.000 2.419 303 C HA -0.027 4.446 4.460 0.021 0.000 0.281 303 C C 1.398 175.969 174.990 -0.699 0.000 1.336 303 C CA 0.458 59.139 59.018 -0.560 0.000 1.770 303 C CB -1.573 25.674 27.740 -0.821 0.000 1.929 303 C HN 0.581 nan 8.230 nan 0.000 0.509 304 F N 0.063 119.893 119.950 -0.201 0.000 2.684 304 F HA 0.425 4.964 4.527 0.021 0.000 0.298 304 F C 1.583 177.013 175.800 -0.616 0.000 1.120 304 F CA 0.550 58.411 58.000 -0.232 0.000 1.332 304 F CB -0.327 38.602 39.000 -0.119 0.000 0.986 304 F HN 0.268 nan 8.300 nan 0.000 0.524 305 G N -0.111 108.011 108.800 -1.129 0.000 2.352 305 G HA2 -0.224 3.749 3.960 0.021 0.000 0.204 305 G HA3 -0.224 3.749 3.960 0.021 0.000 0.204 305 G C -0.084 174.478 174.900 -0.564 0.000 1.004 305 G CA -0.616 43.674 45.100 -1.351 0.000 0.648 305 G HN 0.120 nan 8.290 nan 0.000 0.491 306 L N 2.549 123.575 121.223 -0.328 0.000 2.654 306 L HA 0.612 4.965 4.340 0.021 0.000 0.271 306 L C 0.733 177.509 176.870 -0.157 0.000 1.169 306 L CA 0.613 55.346 54.840 -0.179 0.000 0.947 306 L CB 0.108 42.096 42.059 -0.118 0.000 1.232 306 L HN 0.888 nan 8.230 nan 0.000 0.486 307 A N 5.517 128.277 122.820 -0.101 0.000 2.324 307 A HA 0.522 4.855 4.320 0.021 0.000 0.330 307 A C 1.056 178.624 177.584 -0.027 0.000 1.165 307 A CA -0.641 51.362 52.037 -0.057 0.000 0.813 307 A CB 0.731 19.718 19.000 -0.022 0.000 1.197 307 A HN 0.832 nan 8.150 nan 0.000 0.484 308 R N 0.407 120.900 120.500 -0.012 0.000 2.189 308 R HA -0.124 4.228 4.340 0.021 0.000 0.223 308 R C 1.467 177.774 176.300 0.013 0.000 1.092 308 R CA 1.758 57.863 56.100 0.007 0.000 0.989 308 R CB 0.070 30.384 30.300 0.024 0.000 0.876 308 R HN 0.956 nan 8.270 nan 0.000 0.457 309 E N -0.340 119.869 120.200 0.015 0.000 2.481 309 E HA 0.098 4.461 4.350 0.021 0.000 0.195 309 E C 0.503 177.111 176.600 0.012 0.000 1.047 309 E CA 0.407 56.818 56.400 0.018 0.000 0.867 309 E CB 0.369 30.085 29.700 0.027 0.000 0.858 309 E HN 0.198 nan 8.360 nan 0.000 0.513 310 G N -0.004 108.800 108.800 0.007 0.000 2.555 310 G HA2 -0.085 3.888 3.960 0.021 0.000 0.686 310 G HA3 -0.085 3.888 3.960 0.021 0.000 0.686 310 G C -1.418 173.495 174.900 0.021 0.000 1.275 310 G CA -0.501 44.602 45.100 0.004 0.000 0.871 310 G HN 0.224 nan 8.290 nan 0.000 0.603 311 N N -0.547 118.166 118.700 0.021 0.000 2.357 311 N HA 0.846 5.599 4.740 0.021 0.000 0.284 311 N C -0.609 174.952 175.510 0.085 0.000 1.236 311 N CA -0.472 52.597 53.050 0.031 0.000 0.774 311 N CB 1.995 40.479 38.487 -0.005 0.000 1.534 311 N HN 1.182 nan 8.380 nan 0.000 0.478 312 H N -2.352 116.712 119.070 -0.010 0.000 3.094 312 H HA 0.469 5.038 4.556 0.021 0.000 0.346 312 H C -1.532 173.891 175.328 0.158 0.000 1.238 312 H CA -1.009 55.050 56.048 0.019 0.000 1.209 312 H CB 0.980 30.648 29.762 -0.158 0.000 1.911 312 H HN 0.225 nan 8.280 nan 0.000 0.540 313 K N 2.355 122.959 120.400 0.340 0.000 2.202 313 K HA 0.218 4.550 4.320 0.021 0.000 0.264 313 K C -2.285 174.433 176.600 0.197 0.000 1.010 313 K CA -1.887 54.507 56.287 0.177 0.000 0.940 313 K CB 0.538 33.133 32.500 0.157 0.000 0.983 313 K HN 0.529 nan 8.250 nan 0.000 0.475 314 P HA 0.043 nan 4.420 nan 0.000 0.259 314 P C -0.780 176.564 177.300 0.074 0.000 1.635 314 P CA 0.428 63.577 63.100 0.081 0.000 1.199 314 P CB -0.611 31.107 31.700 0.028 0.000 1.850 315 I N -1.951 118.685 120.570 0.111 0.000 3.149 315 I HA 0.506 4.689 4.170 0.021 0.000 0.310 315 I C -1.319 174.796 176.117 -0.004 0.000 1.343 315 I CA -1.407 59.876 61.300 -0.027 0.000 0.955 315 I CB 2.226 40.104 38.000 -0.204 0.000 1.309 315 I HN -0.226 nan 8.210 nan 0.000 0.478 316 D N 1.637 122.004 120.400 -0.056 0.000 2.380 316 D HA 0.295 4.948 4.640 0.021 0.000 0.230 316 D C 0.056 176.321 176.300 -0.059 0.000 1.154 316 D CA 0.075 54.075 54.000 0.001 0.000 0.859 316 D CB 0.464 41.265 40.800 0.002 0.000 1.045 316 D HN 0.534 nan 8.370 nan 0.000 0.495 317 Y N 2.341 122.639 120.300 -0.004 0.000 2.516 317 Y HA 0.077 4.640 4.550 0.021 0.000 0.291 317 Y C 1.115 177.007 175.900 -0.014 0.000 1.131 317 Y CA 0.319 58.413 58.100 -0.010 0.000 1.281 317 Y CB 0.240 38.683 38.460 -0.029 0.000 1.013 317 Y HN 0.286 nan 8.280 nan 0.000 0.554 318 L N 0.000 121.290 121.223 0.111 0.000 2.949 318 L HA 0.000 4.353 4.340 0.021 0.000 0.249 318 L CA 0.000 54.876 54.840 0.061 0.000 0.813 318 L CB 0.000 42.084 42.059 0.042 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502