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 5rla_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.695 176.600 0.158 0.000 0.988 6 K CA 0.000 56.353 56.287 0.111 0.000 0.838 6 K CB 0.000 32.578 32.500 0.130 0.000 1.064 7 P HA 0.435 nan 4.420 nan 0.000 0.282 7 P C -0.717 176.587 177.300 0.007 0.000 1.287 7 P CA -0.715 62.427 63.100 0.070 0.000 0.792 7 P CB 0.522 32.239 31.700 0.028 0.000 1.163 8 I N 0.303 120.817 120.570 -0.093 0.000 2.509 8 I HA 0.395 4.561 4.170 -0.005 0.000 0.293 8 I C -0.051 175.983 176.117 -0.139 0.000 1.020 8 I CA -0.641 60.517 61.300 -0.236 0.000 1.088 8 I CB 1.355 39.036 38.000 -0.532 0.000 1.267 8 I HN 0.428 nan 8.210 nan 0.000 0.430 9 E N 5.789 125.925 120.200 -0.106 0.000 2.216 9 E HA 0.434 4.781 4.350 -0.005 0.000 0.260 9 E C -1.215 175.359 176.600 -0.045 0.000 0.880 9 E CA -0.604 55.766 56.400 -0.050 0.000 0.765 9 E CB 1.323 31.015 29.700 -0.014 0.000 1.174 9 E HN 0.307 nan 8.360 nan 0.000 0.417 10 I N 5.816 126.370 120.570 -0.027 0.000 2.441 10 I HA 0.246 4.413 4.170 -0.005 0.000 0.287 10 I C 0.083 176.216 176.117 0.027 0.000 1.049 10 I CA -0.272 61.023 61.300 -0.008 0.000 1.381 10 I CB 0.458 38.454 38.000 -0.007 0.000 1.409 10 I HN 0.615 nan 8.210 nan 0.000 0.523 11 I N 5.347 125.924 120.570 0.012 0.000 2.476 11 I HA 0.333 4.499 4.170 -0.005 0.000 0.281 11 I C 0.560 176.701 176.117 0.040 0.000 1.040 11 I CA -0.440 60.858 61.300 -0.004 0.000 1.094 11 I CB 1.898 39.846 38.000 -0.088 0.000 1.219 11 I HN 0.614 nan 8.210 nan 0.000 0.450 12 G N 4.370 113.209 108.800 0.065 0.000 2.370 12 G HA2 0.559 4.515 3.960 -0.005 0.000 0.272 12 G HA3 0.559 4.515 3.960 -0.005 0.000 0.272 12 G C -0.113 174.870 174.900 0.138 0.000 1.208 12 G CA -0.331 44.824 45.100 0.091 0.000 0.856 12 G HN 0.730 nan 8.290 nan 0.000 0.500 13 A N 4.852 127.794 122.820 0.203 0.000 3.047 13 A HA 0.600 4.916 4.320 -0.005 0.000 0.337 13 A C -2.067 175.746 177.584 0.381 0.000 1.143 13 A CA -1.350 50.910 52.037 0.372 0.000 0.905 13 A CB 0.898 20.073 19.000 0.292 0.000 1.088 13 A HN 0.482 nan 8.150 nan 0.000 0.488 14 P HA 0.157 nan 4.420 nan 0.000 0.241 14 P C -0.955 176.566 177.300 0.368 0.000 1.760 14 P CA 0.367 63.648 63.100 0.302 0.000 1.081 14 P CB -0.520 31.317 31.700 0.228 0.000 1.975 15 F N 2.191 122.181 119.950 0.066 0.000 2.532 15 F HA 0.432 4.955 4.527 -0.005 0.000 0.321 15 F C 0.721 176.495 175.800 -0.044 0.000 1.089 15 F CA -0.564 57.391 58.000 -0.075 0.000 0.926 15 F CB 2.267 41.054 39.000 -0.355 0.000 1.168 15 F HN 0.072 nan 8.300 nan 0.000 0.459 16 S N 2.669 117.958 115.700 -0.685 0.000 2.960 16 S HA 0.187 4.654 4.470 -0.005 0.000 0.256 16 S C 0.539 174.785 174.600 -0.590 0.000 1.017 16 S CA -0.497 57.423 58.200 -0.466 0.000 1.144 16 S CB -0.034 63.023 63.200 -0.239 0.000 1.109 16 S HN 0.553 nan 8.310 nan 0.000 0.638 17 K N 1.619 121.356 120.400 -1.106 0.000 2.525 17 K HA 0.187 4.504 4.320 -0.005 0.000 0.192 17 K C 1.693 178.148 176.600 -0.242 0.000 1.029 17 K CA 0.820 56.746 56.287 -0.603 0.000 1.029 17 K CB -0.628 31.544 32.500 -0.546 0.000 0.814 17 K HN 0.558 nan 8.250 nan 0.000 0.503 18 G N 1.225 109.917 108.800 -0.181 0.000 2.572 18 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.216 18 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.216 18 G C 0.378 175.225 174.900 -0.088 0.000 1.133 18 G CA 0.332 45.454 45.100 0.036 0.000 0.791 18 G HN 0.399 nan 8.290 nan 0.000 0.538 19 Q N -1.648 117.996 119.800 -0.260 0.000 2.511 19 Q HA 0.445 4.782 4.340 -0.005 0.000 0.289 19 Q C -2.389 173.467 176.000 -0.240 0.000 1.021 19 Q CA -1.778 53.773 55.803 -0.420 0.000 0.785 19 Q CB 1.468 29.586 28.738 -1.032 0.000 1.472 19 Q HN -0.099 nan 8.270 nan 0.000 0.411 20 P HA -0.172 nan 4.420 nan 0.000 0.223 20 P C -0.688 176.557 177.300 -0.093 0.000 1.144 20 P CA 1.152 64.192 63.100 -0.102 0.000 0.783 20 P CB 0.341 32.003 31.700 -0.063 0.000 0.771 21 R N -0.216 120.217 120.500 -0.111 0.000 2.664 21 R HA 0.642 4.979 4.340 -0.005 0.000 0.286 21 R C 0.708 176.955 176.300 -0.089 0.000 0.967 21 R CA -0.590 55.463 56.100 -0.080 0.000 0.933 21 R CB 0.900 31.166 30.300 -0.057 0.000 1.146 21 R HN -0.125 nan 8.270 nan 0.000 0.468 22 G N -0.756 108.003 108.800 -0.067 0.000 2.537 22 G HA2 0.459 4.416 3.960 -0.005 0.000 0.273 22 G HA3 0.459 4.416 3.960 -0.005 0.000 0.273 22 G C 0.461 175.335 174.900 -0.044 0.000 1.189 22 G CA 0.045 45.105 45.100 -0.066 0.000 0.881 22 G HN 0.678 nan 8.290 nan 0.000 0.535 23 G N -1.622 107.157 108.800 -0.035 0.000 3.638 23 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.196 23 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.196 23 G C 1.396 176.296 174.900 0.001 0.000 1.315 23 G CA 0.909 46.002 45.100 -0.012 0.000 0.944 23 G HN 1.528 nan 8.290 nan 0.000 0.434 24 V N 2.156 122.066 119.914 -0.007 0.000 2.982 24 V HA -0.037 4.080 4.120 -0.005 0.000 0.265 24 V C 2.490 178.607 176.094 0.038 0.000 1.122 24 V CA 2.490 64.801 62.300 0.019 0.000 1.143 24 V CB -0.677 31.156 31.823 0.018 0.000 0.726 24 V HN 0.725 nan 8.190 nan 0.000 0.507 25 E N 1.816 122.031 120.200 0.026 0.000 2.347 25 E HA -0.198 4.148 4.350 -0.005 0.000 0.196 25 E C 1.665 178.305 176.600 0.067 0.000 1.008 25 E CA 1.026 57.464 56.400 0.062 0.000 0.852 25 E CB -0.291 29.440 29.700 0.052 0.000 0.783 25 E HN 0.663 nan 8.360 nan 0.000 0.505 26 K N 0.654 121.082 120.400 0.046 0.000 2.444 26 K HA 0.125 4.441 4.320 -0.005 0.000 0.193 26 K C 1.925 178.553 176.600 0.047 0.000 1.024 26 K CA 0.417 56.730 56.287 0.043 0.000 1.077 26 K CB 0.247 32.765 32.500 0.031 0.000 0.833 26 K HN 0.226 nan 8.250 nan 0.000 0.517 27 G N 2.984 111.816 108.800 0.054 0.000 2.459 27 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.217 27 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.217 27 G C -1.034 173.899 174.900 0.056 0.000 1.183 27 G CA 0.625 45.758 45.100 0.056 0.000 0.776 27 G HN 0.202 nan 8.290 nan 0.000 0.552 28 P HA -0.059 nan 4.420 nan 0.000 0.215 28 P C 2.248 179.576 177.300 0.047 0.000 1.153 28 P CA 2.038 65.175 63.100 0.062 0.000 0.853 28 P CB -0.161 31.587 31.700 0.079 0.000 0.788 29 A N 0.152 123.000 122.820 0.046 0.000 1.865 29 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 29 A C 2.368 179.970 177.584 0.030 0.000 1.191 29 A CA 2.533 54.591 52.037 0.035 0.000 0.623 29 A CB -1.722 17.299 19.000 0.035 0.000 0.826 29 A HN 0.194 nan 8.150 nan 0.000 0.444 30 A N -0.364 122.475 122.820 0.032 0.000 1.883 30 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 30 A C 2.210 179.811 177.584 0.027 0.000 1.186 30 A CA 1.652 53.706 52.037 0.029 0.000 0.624 30 A CB -0.728 18.291 19.000 0.032 0.000 0.822 30 A HN 0.495 nan 8.150 nan 0.000 0.444 31 L N -1.283 119.958 121.223 0.030 0.000 2.046 31 L HA -0.205 4.131 4.340 -0.005 0.000 0.208 31 L C 2.935 179.817 176.870 0.021 0.000 1.077 31 L CA 1.495 56.350 54.840 0.025 0.000 0.747 31 L CB -0.505 41.569 42.059 0.027 0.000 0.896 31 L HN 0.373 nan 8.230 nan 0.000 0.432 32 R N 0.114 120.627 120.500 0.022 0.000 2.066 32 R HA -0.169 4.167 4.340 -0.005 0.000 0.232 32 R C 2.334 178.643 176.300 0.015 0.000 1.131 32 R CA 1.195 57.305 56.100 0.017 0.000 0.955 32 R CB -0.222 30.089 30.300 0.018 0.000 0.851 32 R HN 0.245 nan 8.270 nan 0.000 0.432 33 K N 0.522 120.932 120.400 0.017 0.000 2.211 33 K HA -0.097 4.220 4.320 -0.005 0.000 0.204 33 K C 1.606 178.214 176.600 0.014 0.000 1.047 33 K CA 1.319 57.615 56.287 0.015 0.000 0.935 33 K CB 0.008 32.518 32.500 0.016 0.000 0.728 33 K HN 0.136 nan 8.250 nan 0.000 0.452 34 A N -0.021 122.809 122.820 0.016 0.000 2.235 34 A HA 0.168 4.485 4.320 -0.005 0.000 0.208 34 A C 1.176 178.769 177.584 0.014 0.000 1.172 34 A CA 0.813 52.860 52.037 0.017 0.000 0.786 34 A CB -0.332 18.680 19.000 0.020 0.000 0.804 34 A HN 0.505 nan 8.150 nan 0.000 0.479 35 G N -1.263 107.544 108.800 0.012 0.000 2.132 35 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.228 35 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.228 35 G C 0.714 175.619 174.900 0.008 0.000 1.000 35 G CA 0.526 45.632 45.100 0.010 0.000 0.693 35 G HN 0.958 nan 8.290 nan 0.000 0.515 36 L N 0.431 121.659 121.223 0.008 0.000 2.043 36 L HA -0.033 4.304 4.340 -0.005 0.000 0.212 36 L C 2.715 179.584 176.870 -0.002 0.000 1.075 36 L CA 3.057 57.900 54.840 0.006 0.000 0.752 36 L CB -0.511 41.553 42.059 0.008 0.000 0.891 36 L HN 0.338 nan 8.230 nan 0.000 0.432 37 V N -0.726 119.185 119.914 -0.005 0.000 2.379 37 V HA -0.175 3.942 4.120 -0.005 0.000 0.245 37 V C 2.538 178.625 176.094 -0.013 0.000 1.044 37 V CA 1.557 63.847 62.300 -0.015 0.000 1.036 37 V CB -0.720 31.095 31.823 -0.014 0.000 0.664 37 V HN 0.380 nan 8.190 nan 0.000 0.453 38 E N 0.683 120.881 120.200 -0.004 0.000 2.031 38 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 38 E C 2.261 178.863 176.600 0.004 0.000 0.994 38 E CA 1.145 57.545 56.400 0.000 0.000 0.800 38 E CB -0.326 29.376 29.700 0.004 0.000 0.752 38 E HN 0.485 nan 8.360 nan 0.000 0.447 39 K N 0.243 120.647 120.400 0.006 0.000 2.103 39 K HA -0.111 4.205 4.320 -0.005 0.000 0.207 39 K C 2.282 178.889 176.600 0.013 0.000 1.048 39 K CA 0.844 57.138 56.287 0.012 0.000 0.930 39 K CB -0.341 32.167 32.500 0.013 0.000 0.716 39 K HN 0.180 nan 8.250 nan 0.000 0.444 40 L N 1.276 122.499 121.223 -0.000 0.000 2.083 40 L HA -0.175 4.161 4.340 -0.005 0.000 0.209 40 L C 2.298 179.163 176.870 -0.008 0.000 1.083 40 L CA 1.306 56.136 54.840 -0.017 0.000 0.752 40 L CB -0.219 41.795 42.059 -0.076 0.000 0.899 40 L HN 0.134 nan 8.230 nan 0.000 0.433 41 K N -0.040 120.356 120.400 -0.007 0.000 2.360 41 K HA -0.184 4.132 4.320 -0.005 0.000 0.201 41 K C 1.361 177.976 176.600 0.025 0.000 1.046 41 K CA 1.049 57.340 56.287 0.006 0.000 0.940 41 K CB -0.022 32.478 32.500 0.000 0.000 0.748 41 K HN 0.412 nan 8.250 nan 0.000 0.465 42 E N 0.538 120.755 120.200 0.029 0.000 2.476 42 E HA -0.039 4.308 4.350 -0.005 0.000 0.191 42 E C 0.405 177.036 176.600 0.053 0.000 1.064 42 E CA 0.214 56.636 56.400 0.036 0.000 0.866 42 E CB 0.288 30.007 29.700 0.031 0.000 0.952 42 E HN 0.310 nan 8.360 nan 0.000 0.492 43 T N -1.462 113.139 114.554 0.079 0.000 2.910 43 T HA 0.201 4.547 4.350 -0.005 0.000 0.279 43 T C 0.470 175.245 174.700 0.125 0.000 0.989 43 T CA -0.967 61.211 62.100 0.129 0.000 0.968 43 T CB 1.117 70.125 68.868 0.233 0.000 1.135 43 T HN -0.150 nan 8.240 nan 0.000 0.562 44 E N -0.129 120.140 120.200 0.114 0.000 2.424 44 E HA 0.297 4.644 4.350 -0.005 0.000 0.237 44 E C -1.269 175.240 176.600 -0.152 0.000 1.381 44 E CA -0.122 56.259 56.400 -0.032 0.000 1.587 44 E CB -1.001 28.637 29.700 -0.102 0.000 1.398 44 E HN 0.562 nan 8.360 nan 0.000 0.439 45 Y N -0.090 120.209 120.300 -0.003 0.000 2.534 45 Y HA 0.335 4.881 4.550 -0.007 0.000 0.345 45 Y C -0.067 175.797 175.900 -0.061 0.000 1.031 45 Y CA -1.400 56.677 58.100 -0.039 0.000 1.022 45 Y CB 1.668 40.070 38.460 -0.097 0.000 1.292 45 Y HN -0.049 nan 8.280 nan 0.000 0.459 46 N N 1.559 120.331 118.700 0.120 0.000 2.434 46 N HA 0.364 5.101 4.740 -0.005 0.000 0.272 46 N C -1.283 174.229 175.510 0.003 0.000 1.040 46 N CA -0.187 52.888 53.050 0.041 0.000 0.956 46 N CB 1.889 40.391 38.487 0.026 0.000 1.108 46 N HN 0.256 nan 8.380 nan 0.000 0.481 47 V N 1.959 121.859 119.914 -0.024 0.000 2.384 47 V HA 0.612 4.729 4.120 -0.005 0.000 0.287 47 V C 0.600 176.669 176.094 -0.042 0.000 1.020 47 V CA -0.721 61.540 62.300 -0.065 0.000 0.850 47 V CB 1.086 32.859 31.823 -0.084 0.000 0.987 47 V HN 0.704 nan 8.190 nan 0.000 0.436 48 R N 1.969 122.445 120.500 -0.039 0.000 2.387 48 R HA 0.633 4.970 4.340 -0.005 0.000 0.314 48 R C -0.699 175.596 176.300 -0.008 0.000 0.958 48 R CA -0.805 55.285 56.100 -0.018 0.000 0.846 48 R CB 1.130 nan 30.300 nan 0.000 1.147 48 R HN 0.790 nan 8.270 nan 0.000 0.447 49 D N 0.347 120.745 120.400 -0.004 0.000 2.428 49 D HA 0.064 4.701 4.640 -0.005 0.000 0.221 49 D C 0.780 177.103 176.300 0.037 0.000 1.123 49 D CA -0.272 53.737 54.000 0.015 0.000 0.869 49 D CB 0.512 41.313 40.800 0.001 0.000 1.032 49 D HN 0.676 nan 8.370 nan 0.000 0.506 50 H N 3.979 123.030 119.070 -0.032 0.000 2.489 50 H HA 0.029 4.582 4.556 -0.005 0.000 0.293 50 H C 0.859 176.166 175.328 -0.036 0.000 1.066 50 H CA 1.611 57.639 56.048 -0.033 0.000 1.305 50 H CB 0.149 29.891 29.762 -0.033 0.000 1.386 50 H HN 0.661 nan 8.280 nan 0.000 0.551 51 G N 0.639 109.504 108.800 0.108 0.000 2.685 51 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.387 51 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.387 51 G C -1.427 173.539 174.900 0.110 0.000 1.324 51 G CA -0.138 44.996 45.100 0.056 0.000 0.878 51 G HN 0.375 nan 8.290 nan 0.000 0.527 52 D N 0.481 120.910 120.400 0.047 0.000 2.225 52 D HA 0.512 5.148 4.640 -0.005 0.000 0.248 52 D C 1.090 177.364 176.300 -0.044 0.000 1.096 52 D CA -0.236 53.781 54.000 0.030 0.000 0.863 52 D CB 1.201 42.021 40.800 0.033 0.000 1.156 52 D HN 0.518 nan 8.370 nan 0.000 0.450 53 L N 1.196 122.334 121.223 -0.141 0.000 2.461 53 L HA 0.308 4.644 4.340 -0.005 0.000 0.272 53 L C 0.651 177.170 176.870 -0.586 0.000 1.197 53 L CA -0.400 54.182 54.840 -0.430 0.000 0.836 53 L CB 0.481 42.083 42.059 -0.762 0.000 1.105 53 L HN 0.339 nan 8.230 nan 0.000 0.477 54 A N 3.895 126.405 122.820 -0.518 0.000 2.249 54 A HA 0.644 4.961 4.320 -0.005 0.000 0.314 54 A C -0.922 176.421 177.584 -0.401 0.000 1.290 54 A CA -0.384 51.462 52.037 -0.319 0.000 0.893 54 A CB 0.061 18.970 19.000 -0.151 0.000 1.165 54 A HN 0.458 nan 8.150 nan 0.000 0.530 55 F N 1.771 121.741 119.950 0.034 0.000 2.404 55 F HA 0.502 5.026 4.527 -0.004 0.000 0.354 55 F C 0.703 176.527 175.800 0.039 0.000 1.122 55 F CA -0.622 57.389 58.000 0.019 0.000 1.080 55 F CB 1.570 40.599 39.000 0.048 0.000 1.131 55 F HN 0.528 nan 8.300 nan 0.000 0.471 56 V N 3.015 123.033 119.914 0.172 0.000 2.488 56 V HA 0.218 4.335 4.120 -0.005 0.000 0.277 56 V C -0.040 176.132 176.094 0.129 0.000 1.046 56 V CA -0.514 61.852 62.300 0.111 0.000 0.986 56 V CB 0.467 nan 31.823 nan 0.000 0.989 56 V HN 0.632 nan 8.190 nan 0.000 0.475 57 D N 4.348 124.820 120.400 0.120 0.000 2.339 57 D HA 0.295 4.932 4.640 -0.005 0.000 0.256 57 D C -0.096 176.253 176.300 0.082 0.000 1.214 57 D CA 0.185 54.255 54.000 0.116 0.000 0.877 57 D CB 1.538 42.398 40.800 0.101 0.000 1.111 57 D HN 0.343 nan 8.370 nan 0.000 0.478 58 V N 7.599 127.561 119.914 0.080 0.000 2.446 58 V HA 0.131 4.248 4.120 -0.005 0.000 0.276 58 V C -1.523 174.606 176.094 0.059 0.000 1.030 58 V CA -1.004 61.333 62.300 0.061 0.000 1.033 58 V CB 0.621 32.478 31.823 0.057 0.000 0.993 58 V HN 0.533 nan 8.190 nan 0.000 0.477 59 P HA 0.103 nan 4.420 nan 0.000 0.271 59 P C 0.079 177.407 177.300 0.047 0.000 1.218 59 P CA -0.176 62.951 63.100 0.045 0.000 0.780 59 P CB 0.265 31.988 31.700 0.037 0.000 0.901 60 N N 0.875 119.603 118.700 0.046 0.000 2.681 60 N HA -0.202 4.535 4.740 -0.005 0.000 0.259 60 N C -0.722 174.824 175.510 0.060 0.000 1.066 60 N CA 0.431 53.510 53.050 0.048 0.000 0.717 60 N CB -1.515 36.998 38.487 0.044 0.000 0.885 60 N HN 0.353 nan 8.380 nan 0.000 0.547 61 D N 0.667 121.106 120.400 0.065 0.000 2.631 61 D HA 0.181 4.818 4.640 -0.005 0.000 0.227 61 D C -0.598 175.756 176.300 0.090 0.000 1.146 61 D CA -0.093 53.956 54.000 0.082 0.000 1.009 61 D CB -0.207 40.644 40.800 0.085 0.000 1.057 61 D HN 0.377 nan 8.370 nan 0.000 0.509 62 S N 2.563 118.318 115.700 0.092 0.000 2.549 62 S HA 0.211 4.677 4.470 -0.005 0.000 0.283 62 S C -2.130 172.547 174.600 0.128 0.000 1.320 62 S CA -0.992 57.264 58.200 0.094 0.000 1.058 62 S CB 0.804 64.056 63.200 0.087 0.000 0.882 62 S HN 0.360 nan 8.310 nan 0.000 0.498 63 P HA 0.006 nan 4.420 nan 0.000 0.265 63 P C 0.514 177.936 177.300 0.204 0.000 1.187 63 P CA -0.147 63.041 63.100 0.146 0.000 0.766 63 P CB 0.303 32.059 31.700 0.093 0.000 0.820 64 F N 3.349 123.350 119.950 0.086 0.000 2.000 64 F HA -0.151 4.373 4.527 -0.005 0.000 0.295 64 F C 1.528 177.367 175.800 0.065 0.000 1.159 64 F CA 1.942 59.995 58.000 0.087 0.000 1.171 64 F CB -0.332 38.734 39.000 0.111 0.000 0.971 64 F HN 0.383 nan 8.300 nan 0.000 0.479 65 Q N -1.366 118.400 119.800 -0.057 0.000 2.282 65 Q HA 0.190 4.527 4.340 -0.005 0.000 0.193 65 Q C 1.438 177.431 176.000 -0.012 0.000 0.742 65 Q CA 0.156 55.855 55.803 -0.174 0.000 0.560 65 Q CB -0.180 28.395 28.738 -0.272 0.000 2.766 65 Q HN 0.289 nan 8.270 nan 0.000 0.318 66 I N 1.013 121.594 120.570 0.018 0.000 2.716 66 I HA 0.026 4.192 4.170 -0.005 0.000 0.259 66 I C 0.164 176.331 176.117 0.083 0.000 1.172 66 I CA 0.507 61.831 61.300 0.039 0.000 1.478 66 I CB 0.564 38.578 38.000 0.024 0.000 1.104 66 I HN -0.012 nan 8.210 nan 0.000 0.439 67 V N 3.933 123.930 119.914 0.140 0.000 2.557 67 V HA -0.046 4.071 4.120 -0.005 0.000 0.301 67 V C 0.523 176.723 176.094 0.177 0.000 1.026 67 V CA 0.255 62.663 62.300 0.179 0.000 1.137 67 V CB -0.591 31.394 31.823 0.270 0.000 0.917 67 V HN 0.206 nan 8.190 nan 0.000 0.484 68 K N 4.038 124.524 120.400 0.143 0.000 2.118 68 K HA 0.395 4.712 4.320 -0.005 0.000 0.254 68 K C 0.473 177.159 176.600 0.144 0.000 0.961 68 K CA -0.865 55.497 56.287 0.124 0.000 0.876 68 K CB 0.749 33.296 32.500 0.079 0.000 1.077 68 K HN 0.649 nan 8.250 nan 0.000 0.440 69 N N 1.165 119.944 118.700 0.132 0.000 2.701 69 N HA -0.150 4.586 4.740 -0.005 0.000 0.250 69 N C -1.707 173.925 175.510 0.203 0.000 1.046 69 N CA 0.535 53.672 53.050 0.144 0.000 0.733 69 N CB -1.018 37.536 38.487 0.112 0.000 0.973 69 N HN 0.576 nan 8.380 nan 0.000 0.541 70 P HA -0.198 nan 4.420 nan 0.000 0.216 70 P C 1.255 178.696 177.300 0.235 0.000 1.150 70 P CA 1.441 64.739 63.100 0.330 0.000 0.843 70 P CB 0.158 32.030 31.700 0.286 0.000 0.787 71 R N -0.243 120.337 120.500 0.135 0.000 2.075 71 R HA 0.042 4.379 4.340 -0.005 0.000 0.226 71 R C 2.785 179.095 176.300 0.017 0.000 1.114 71 R CA 1.385 57.514 56.100 0.049 0.000 0.972 71 R CB -0.747 29.592 30.300 0.065 0.000 0.869 71 R HN 0.177 nan 8.270 nan 0.000 0.437 72 S N 0.516 116.271 115.700 0.091 0.000 2.368 72 S HA -0.102 4.364 4.470 -0.005 0.000 0.225 72 S C 2.111 176.759 174.600 0.080 0.000 1.030 72 S CA 1.242 59.522 58.200 0.134 0.000 0.999 72 S CB -0.138 63.206 63.200 0.240 0.000 0.844 72 S HN 0.054 nan 8.310 nan 0.000 0.459 73 V N 1.620 121.627 119.914 0.155 0.000 2.323 73 V HA -0.074 4.043 4.120 -0.005 0.000 0.244 73 V C 2.671 178.600 176.094 -0.274 0.000 1.041 73 V CA 1.859 64.195 62.300 0.060 0.000 1.025 73 V CB -1.510 30.524 31.823 0.350 0.000 0.656 73 V HN 0.570 nan 8.190 nan 0.000 0.451 74 G N -0.245 108.221 108.800 -0.556 0.000 2.440 74 G HA2 -0.330 3.626 3.960 -0.005 0.000 0.218 74 G HA3 -0.330 3.626 3.960 -0.005 0.000 0.218 74 G C 1.625 176.360 174.900 -0.275 0.000 1.154 74 G CA 1.320 45.806 45.100 -1.024 0.000 0.767 74 G HN 0.437 nan 8.290 nan 0.000 0.552 75 K N 0.831 121.091 120.400 -0.233 0.000 2.001 75 K HA 0.150 4.466 4.320 -0.005 0.000 0.208 75 K C 2.818 179.265 176.600 -0.256 0.000 1.048 75 K CA 1.445 57.613 56.287 -0.199 0.000 0.932 75 K CB -0.687 31.746 32.500 -0.110 0.000 0.715 75 K HN 0.168 nan 8.250 nan 0.000 0.437 76 A N 1.225 123.836 122.820 -0.349 0.000 1.917 76 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 76 A C 1.978 179.341 177.584 -0.368 0.000 1.182 76 A CA 2.077 53.801 52.037 -0.523 0.000 0.633 76 A CB -0.775 17.278 19.000 -1.578 0.000 0.819 76 A HN 0.419 nan 8.150 nan 0.000 0.448 77 N N -0.737 117.767 118.700 -0.328 0.000 2.142 77 N HA -0.163 4.574 4.740 -0.005 0.000 0.186 77 N C 1.852 177.139 175.510 -0.373 0.000 1.023 77 N CA 1.462 54.441 53.050 -0.117 0.000 0.852 77 N CB -0.291 38.331 38.487 0.226 0.000 0.998 77 N HN 0.768 nan 8.380 nan 0.000 0.424 78 E N 1.225 120.913 120.200 -0.853 0.000 2.085 78 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 78 E C 1.950 178.134 176.600 -0.694 0.000 0.994 78 E CA 1.105 56.580 56.400 -1.542 0.000 0.801 78 E CB 0.041 28.752 29.700 -1.649 0.000 0.743 78 E HN 0.343 nan 8.360 nan 0.000 0.453 79 Q N 0.051 119.617 119.800 -0.389 0.000 2.079 79 Q HA -0.178 4.159 4.340 -0.005 0.000 0.200 79 Q C 2.360 178.277 176.000 -0.138 0.000 0.974 79 Q CA 1.283 56.967 55.803 -0.199 0.000 0.840 79 Q CB -0.061 28.642 28.738 -0.058 0.000 0.898 79 Q HN 0.336 nan 8.270 nan 0.000 0.430 80 L N 0.387 121.571 121.223 -0.065 0.000 2.141 80 L HA -0.022 4.315 4.340 -0.005 0.000 0.209 80 L C 2.099 178.935 176.870 -0.056 0.000 1.094 80 L CA 1.948 56.781 54.840 -0.012 0.000 0.763 80 L CB -0.644 41.462 42.059 0.078 0.000 0.908 80 L HN 0.205 nan 8.230 nan 0.000 0.437 81 A N -0.306 122.443 122.820 -0.118 0.000 1.902 81 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 81 A C 2.470 180.007 177.584 -0.077 0.000 1.181 81 A CA 1.730 53.726 52.037 -0.068 0.000 0.623 81 A CB -1.140 17.791 19.000 -0.114 0.000 0.818 81 A HN 0.566 nan 8.150 nan 0.000 0.443 82 A N -0.404 122.330 122.820 -0.142 0.000 1.877 82 A HA -0.021 4.296 4.320 -0.005 0.000 0.216 82 A C 2.244 179.781 177.584 -0.078 0.000 1.186 82 A CA 1.922 53.895 52.037 -0.108 0.000 0.620 82 A CB -1.068 17.851 19.000 -0.135 0.000 0.822 82 A HN 0.436 nan 8.150 nan 0.000 0.443 83 V N -0.300 119.555 119.914 -0.098 0.000 2.255 83 V HA -0.256 3.861 4.120 -0.005 0.000 0.247 83 V C 2.550 178.583 176.094 -0.101 0.000 1.051 83 V CA 2.054 64.280 62.300 -0.124 0.000 1.018 83 V CB -1.100 30.590 31.823 -0.220 0.000 0.641 83 V HN 0.354 nan 8.190 nan 0.000 0.445 84 V N 0.444 120.317 119.914 -0.068 0.000 2.332 84 V HA -0.303 3.813 4.120 -0.005 0.000 0.248 84 V C 2.727 178.823 176.094 0.003 0.000 1.055 84 V CA 2.202 64.489 62.300 -0.022 0.000 1.038 84 V CB -1.206 30.640 31.823 0.038 0.000 0.651 84 V HN 0.579 nan 8.190 nan 0.000 0.450 85 A N -0.593 122.231 122.820 0.008 0.000 1.930 85 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 85 A C 2.162 179.746 177.584 0.000 0.000 1.175 85 A CA 1.870 53.918 52.037 0.018 0.000 0.627 85 A CB -0.451 18.557 19.000 0.014 0.000 0.815 85 A HN 0.526 nan 8.150 nan 0.000 0.443 86 E N -0.183 120.009 120.200 -0.014 0.000 2.051 86 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 86 E C 2.323 178.922 176.600 -0.001 0.000 0.991 86 E CA 2.088 58.482 56.400 -0.010 0.000 0.799 86 E CB -0.435 29.259 29.700 -0.011 0.000 0.748 86 E HN 0.728 nan 8.360 nan 0.000 0.449 87 T N -1.577 112.972 114.554 -0.008 0.000 2.857 87 T HA -0.117 4.230 4.350 -0.005 0.000 0.266 87 T C 1.754 176.463 174.700 0.015 0.000 1.048 87 T CA 0.805 62.906 62.100 0.001 0.000 1.139 87 T CB -0.178 68.680 68.868 -0.016 0.000 0.874 87 T HN 0.003 nan 8.240 nan 0.000 0.455 88 Q N 1.070 120.882 119.800 0.020 0.000 2.124 88 Q HA -0.058 4.279 4.340 -0.005 0.000 0.202 88 Q C 2.361 178.388 176.000 0.044 0.000 0.977 88 Q CA 1.321 57.159 55.803 0.059 0.000 0.850 88 Q CB -0.384 28.410 28.738 0.092 0.000 0.901 88 Q HN 0.613 nan 8.270 nan 0.000 0.429 89 K N 0.775 121.181 120.400 0.009 0.000 2.063 89 K HA -0.117 4.199 4.320 -0.005 0.000 0.208 89 K C 1.173 177.780 176.600 0.011 0.000 1.048 89 K CA 1.001 57.284 56.287 -0.008 0.000 0.928 89 K CB 0.077 32.572 32.500 -0.010 0.000 0.713 89 K HN 0.139 nan 8.250 nan 0.000 0.442 90 N N 0.088 118.800 118.700 0.019 0.000 2.575 90 N HA -0.028 4.709 4.740 -0.005 0.000 0.192 90 N C 0.657 176.189 175.510 0.037 0.000 1.200 90 N CA 1.057 54.121 53.050 0.023 0.000 0.897 90 N CB 0.400 38.899 38.487 0.020 0.000 0.990 90 N HN 0.473 nan 8.380 nan 0.000 0.449 91 G N 0.649 109.483 108.800 0.056 0.000 2.147 91 G HA2 -0.295 3.661 3.960 -0.005 0.000 0.244 91 G HA3 -0.295 3.661 3.960 -0.005 0.000 0.244 91 G C 0.378 175.322 174.900 0.073 0.000 1.005 91 G CA 0.913 46.061 45.100 0.080 0.000 0.713 91 G HN 0.536 nan 8.290 nan 0.000 0.515 92 T N -1.809 112.779 114.554 0.056 0.000 2.936 92 T HA 0.757 5.104 4.350 -0.005 0.000 0.282 92 T C 0.357 175.074 174.700 0.028 0.000 1.003 92 T CA -0.950 61.173 62.100 0.038 0.000 1.005 92 T CB 2.110 70.987 68.868 0.015 0.000 1.097 92 T HN 0.481 nan 8.240 nan 0.000 0.532 93 I N 2.589 123.162 120.570 0.006 0.000 2.321 93 I HA 0.292 4.459 4.170 -0.005 0.000 0.291 93 I C 0.524 176.616 176.117 -0.042 0.000 0.998 93 I CA -0.748 60.549 61.300 -0.006 0.000 1.227 93 I CB 1.670 39.693 38.000 0.040 0.000 1.368 93 I HN 0.838 nan 8.210 nan 0.000 0.466 94 S N 5.931 121.599 115.700 -0.054 0.000 2.537 94 S HA 0.626 5.093 4.470 -0.005 0.000 0.275 94 S C -0.451 174.142 174.600 -0.011 0.000 1.272 94 S CA -0.723 57.451 58.200 -0.043 0.000 1.050 94 S CB 1.738 64.910 63.200 -0.046 0.000 0.961 94 S HN 0.318 nan 8.310 nan 0.000 0.496 95 V N 3.557 123.468 119.914 -0.004 0.000 2.409 95 V HA 0.356 4.473 4.120 -0.005 0.000 0.290 95 V C -0.472 175.639 176.094 0.028 0.000 1.017 95 V CA -0.720 61.597 62.300 0.029 0.000 0.841 95 V CB 1.491 33.334 31.823 0.033 0.000 1.003 95 V HN 0.857 nan 8.190 nan 0.000 0.426 96 V N 6.588 126.530 119.914 0.048 0.000 2.439 96 V HA 0.452 4.569 4.120 -0.005 0.000 0.282 96 V C -0.057 176.080 176.094 0.071 0.000 1.039 96 V CA -0.480 61.860 62.300 0.067 0.000 0.913 96 V CB 1.674 33.558 31.823 0.102 0.000 0.983 96 V HN 0.636 nan 8.190 nan 0.000 0.460 97 L N 5.156 126.424 121.223 0.075 0.000 2.277 97 L HA 0.578 4.915 4.340 -0.005 0.000 0.284 97 L C 1.000 177.930 176.870 0.100 0.000 1.028 97 L CA -0.199 54.686 54.840 0.075 0.000 0.835 97 L CB 1.038 43.135 42.059 0.063 0.000 1.215 97 L HN 0.780 nan 8.230 nan 0.000 0.425 98 G N 1.544 110.405 108.800 0.102 0.000 2.621 98 G HA2 0.560 4.517 3.960 -0.005 0.000 0.271 98 G HA3 0.560 4.517 3.960 -0.005 0.000 0.271 98 G C 0.179 175.145 174.900 0.110 0.000 1.236 98 G CA 0.237 45.409 45.100 0.121 0.000 0.958 98 G HN 0.906 nan 8.290 nan 0.000 0.512 99 G N -0.676 108.193 108.800 0.114 0.000 2.721 99 G HA2 0.233 4.190 3.960 -0.005 0.000 0.686 99 G HA3 0.233 4.190 3.960 -0.005 0.000 0.686 99 G C -0.355 174.620 174.900 0.125 0.000 1.236 99 G CA 0.237 45.420 45.100 0.138 0.000 0.786 99 G HN 1.255 nan 8.290 nan 0.000 0.616 100 D N -0.554 119.926 120.400 0.133 0.000 2.423 100 D HA 0.560 5.196 4.640 -0.005 0.000 0.255 100 D C 1.672 178.087 176.300 0.192 0.000 1.174 100 D CA 0.538 54.625 54.000 0.145 0.000 1.008 100 D CB 0.358 41.218 40.800 0.099 0.000 1.101 100 D HN 1.012 nan 8.370 nan 0.000 0.516 101 N N -0.554 118.282 118.700 0.226 0.000 2.443 101 N HA -0.182 4.554 4.740 -0.005 0.000 0.184 101 N C 1.733 177.411 175.510 0.280 0.000 1.037 101 N CA 1.529 54.722 53.050 0.239 0.000 0.896 101 N CB -0.971 nan 38.487 nan 0.000 0.959 101 N HN 0.523 nan 8.380 nan 0.000 0.442 102 S N -0.463 115.405 115.700 0.280 0.000 2.419 102 S HA -0.077 4.389 4.470 -0.005 0.000 0.233 102 S C 1.677 176.408 174.600 0.218 0.000 1.016 102 S CA 1.367 59.721 58.200 0.257 0.000 0.974 102 S CB -0.272 63.095 63.200 0.278 0.000 0.786 102 S HN 0.477 nan 8.310 nan 0.000 0.492 103 M N 1.537 121.257 119.600 0.201 0.000 2.700 103 M HA 0.276 4.753 4.480 -0.005 0.000 0.249 103 M C 2.081 178.488 176.300 0.179 0.000 1.082 103 M CA 0.399 55.782 55.300 0.138 0.000 1.077 103 M CB -1.756 30.919 32.600 0.125 0.000 1.477 103 M HN 0.572 nan 8.290 nan 0.000 0.529 104 A N -0.013 122.947 122.820 0.233 0.000 2.123 104 A HA 0.036 4.353 4.320 -0.005 0.000 0.214 104 A C 2.179 179.915 177.584 0.253 0.000 1.152 104 A CA 0.471 52.674 52.037 0.277 0.000 0.728 104 A CB -0.457 18.780 19.000 0.396 0.000 0.814 104 A HN 0.434 nan 8.150 nan 0.000 0.464 105 I N -0.324 120.386 120.570 0.234 0.000 2.179 105 I HA -0.190 3.976 4.170 -0.005 0.000 0.242 105 I C 2.701 178.977 176.117 0.265 0.000 1.088 105 I CA 1.333 62.764 61.300 0.218 0.000 1.357 105 I CB -0.703 37.412 38.000 0.191 0.000 1.051 105 I HN 0.385 nan 8.210 nan 0.000 0.409 106 G N -0.234 108.729 108.800 0.271 0.000 2.404 106 G HA2 -0.266 3.690 3.960 -0.005 0.000 0.215 106 G HA3 -0.266 3.690 3.960 -0.005 0.000 0.215 106 G C 1.770 176.777 174.900 0.178 0.000 1.174 106 G CA 0.958 46.208 45.100 0.249 0.000 0.780 106 G HN 0.370 nan 8.290 nan 0.000 0.537 107 S N 0.368 116.169 115.700 0.168 0.000 2.359 107 S HA -0.121 4.346 4.470 -0.005 0.000 0.222 107 S C 2.424 177.100 174.600 0.127 0.000 1.038 107 S CA 1.450 59.759 58.200 0.181 0.000 1.051 107 S CB -0.334 63.020 63.200 0.257 0.000 0.944 107 S HN 0.343 nan 8.310 nan 0.000 0.433 108 I N 0.852 121.428 120.570 0.009 0.000 2.252 108 I HA -0.124 4.043 4.170 -0.005 0.000 0.245 108 I C 2.673 178.804 176.117 0.024 0.000 1.102 108 I CA 1.010 62.215 61.300 -0.158 0.000 1.385 108 I CB -0.490 37.415 38.000 -0.159 0.000 1.064 108 I HN 0.290 nan 8.210 nan 0.000 0.414 109 S N 0.860 116.630 115.700 0.117 0.000 2.351 109 S HA -0.167 4.299 4.470 -0.005 0.000 0.220 109 S C 2.156 176.852 174.600 0.159 0.000 1.035 109 S CA 1.586 59.887 58.200 0.168 0.000 1.031 109 S CB -0.958 62.435 63.200 0.322 0.000 0.928 109 S HN 0.633 nan 8.310 nan 0.000 0.433 110 G N 0.836 109.733 108.800 0.162 0.000 2.586 110 G HA2 -0.343 3.613 3.960 -0.005 0.000 0.218 110 G HA3 -0.343 3.613 3.960 -0.005 0.000 0.218 110 G C 1.150 176.156 174.900 0.177 0.000 1.216 110 G CA 1.521 46.700 45.100 0.131 0.000 0.786 110 G HN 0.697 nan 8.290 nan 0.000 0.583 111 H N 0.800 119.922 119.070 0.087 0.000 2.394 111 H HA -0.104 4.449 4.556 -0.005 0.000 0.297 111 H C 2.760 178.160 175.328 0.119 0.000 1.113 111 H CA 1.062 57.188 56.048 0.130 0.000 1.277 111 H CB 0.026 29.887 29.762 0.165 0.000 1.370 111 H HN 0.377 nan 8.280 nan 0.000 0.506 112 A N 0.872 123.758 122.820 0.110 0.000 2.014 112 A HA -0.106 4.211 4.320 -0.005 0.000 0.218 112 A C 2.395 180.010 177.584 0.051 0.000 1.163 112 A CA 0.879 52.932 52.037 0.027 0.000 0.652 112 A CB -0.307 18.696 19.000 0.006 0.000 0.808 112 A HN 0.436 nan 8.150 nan 0.000 0.449 113 R N -0.651 119.891 120.500 0.070 0.000 2.081 113 R HA -0.095 4.242 4.340 -0.005 0.000 0.235 113 R C 1.861 178.162 176.300 0.001 0.000 1.131 113 R CA 1.661 57.787 56.100 0.043 0.000 0.960 113 R CB -0.397 29.933 30.300 0.051 0.000 0.856 113 R HN 0.418 nan 8.270 nan 0.000 0.436 114 V N -0.743 119.163 119.914 -0.014 0.000 2.725 114 V HA -0.091 4.025 4.120 -0.005 0.000 0.247 114 V C 0.191 176.082 176.094 -0.339 0.000 1.058 114 V CA 1.188 63.388 62.300 -0.167 0.000 1.080 114 V CB -0.322 31.387 31.823 -0.189 0.000 0.713 114 V HN 0.312 nan 8.190 nan 0.000 0.465 115 H N 0.597 119.719 119.070 0.086 0.000 2.541 115 H HA 0.262 4.814 4.556 -0.006 0.000 0.246 115 H C -1.864 173.444 175.328 -0.033 0.000 1.341 115 H CA -1.519 54.550 56.048 0.033 0.000 1.469 115 H CB 1.228 31.025 29.762 0.058 0.000 1.472 115 H HN 0.117 nan 8.280 nan 0.000 0.503 116 P HA -0.149 nan 4.420 nan 0.000 0.228 116 P C 0.482 177.792 177.300 0.016 0.000 1.151 116 P CA 1.052 64.168 63.100 0.026 0.000 0.770 116 P CB 0.489 32.201 31.700 0.019 0.000 0.786 117 D N -0.573 119.847 120.400 0.032 0.000 2.368 117 D HA 0.037 4.674 4.640 -0.005 0.000 0.218 117 D C 0.858 177.151 176.300 -0.012 0.000 1.112 117 D CA -0.348 53.658 54.000 0.009 0.000 0.834 117 D CB -0.680 40.131 40.800 0.019 0.000 0.953 117 D HN 0.064 nan 8.370 nan 0.000 0.505 118 L N 0.975 122.175 121.223 -0.037 0.000 2.479 118 L HA 0.348 4.684 4.340 -0.005 0.000 0.270 118 L C 0.330 177.180 176.870 -0.032 0.000 1.236 118 L CA -1.676 53.122 54.840 -0.071 0.000 0.823 118 L CB -0.331 41.593 42.059 -0.226 0.000 1.098 118 L HN 0.215 nan 8.230 nan 0.000 0.500 119 C N -0.390 118.915 119.300 0.009 0.000 2.614 119 C HA 0.946 5.402 4.460 -0.005 0.000 0.320 119 C C -0.048 175.003 174.990 0.102 0.000 1.200 119 C CA -0.936 58.109 59.018 0.044 0.000 1.700 119 C CB 0.953 28.727 27.740 0.057 0.000 2.275 119 C HN 0.783 nan 8.230 nan 0.000 0.492 120 V N 2.506 122.487 119.914 0.111 0.000 2.495 120 V HA 0.508 4.625 4.120 -0.005 0.000 0.298 120 V C -0.169 176.027 176.094 0.169 0.000 1.031 120 V CA -0.365 62.044 62.300 0.182 0.000 0.871 120 V CB 1.579 33.507 31.823 0.175 0.000 0.988 120 V HN 0.840 nan 8.190 nan 0.000 0.432 121 I N 4.212 124.905 120.570 0.205 0.000 2.390 121 I HA 0.275 4.442 4.170 -0.005 0.000 0.283 121 I C -0.730 175.506 176.117 0.199 0.000 1.016 121 I CA -0.184 61.218 61.300 0.170 0.000 1.151 121 I CB 1.062 39.145 38.000 0.140 0.000 1.293 121 I HN 0.663 nan 8.210 nan 0.000 0.458 122 W N 8.270 129.541 121.300 -0.048 0.000 2.311 122 W HA 0.463 5.119 4.660 -0.006 0.000 0.317 122 W C -1.378 175.136 176.519 -0.008 0.000 1.065 122 W CA -0.490 56.838 57.345 -0.028 0.000 1.364 122 W CB 1.477 30.861 29.460 -0.127 0.000 1.233 122 W HN 0.097 nan 8.180 nan 0.000 0.409 123 V N 7.120 126.880 119.914 -0.257 0.000 2.350 123 V HA 0.354 4.471 4.120 -0.005 0.000 0.276 123 V C -0.065 175.755 176.094 -0.455 0.000 1.028 123 V CA 0.007 62.049 62.300 -0.430 0.000 0.860 123 V CB 1.152 32.351 31.823 -1.041 0.000 0.990 123 V HN 0.484 nan 8.190 nan 0.000 0.453 124 D N 2.835 123.152 120.400 -0.139 0.000 2.742 124 D HA 0.376 5.013 4.640 -0.005 0.000 0.262 124 D C 0.387 176.699 176.300 0.021 0.000 1.240 124 D CA 0.055 54.038 54.000 -0.027 0.000 0.752 124 D CB 2.337 43.232 40.800 0.159 0.000 1.290 124 D HN 0.413 nan 8.370 nan 0.000 0.420 125 A N 0.720 123.509 122.820 -0.052 0.000 2.123 125 A HA 0.122 4.438 4.320 -0.005 0.000 0.214 125 A C 0.264 177.575 177.584 -0.456 0.000 1.152 125 A CA 1.153 53.013 52.037 -0.294 0.000 0.728 125 A CB -0.275 18.424 19.000 -0.503 0.000 0.814 125 A HN 0.505 nan 8.150 nan 0.000 0.464 126 H N -2.685 116.430 119.070 0.075 0.000 2.731 126 H HA 0.432 4.984 4.556 -0.006 0.000 0.368 126 H C 1.169 176.531 175.328 0.057 0.000 1.168 126 H CA 0.059 56.128 56.048 0.035 0.000 1.181 126 H CB 1.315 31.104 29.762 0.046 0.000 1.743 126 H HN 0.097 nan 8.280 nan 0.000 0.547 127 T N -2.655 111.859 114.554 -0.066 0.000 3.035 127 T HA -0.027 4.320 4.350 -0.005 0.000 0.259 127 T C 0.136 174.774 174.700 -0.104 0.000 1.078 127 T CA 0.366 62.203 62.100 -0.438 0.000 1.132 127 T CB -0.155 68.285 68.868 -0.713 0.000 0.900 127 T HN 0.670 nan 8.240 nan 0.000 0.480 128 D N 0.425 120.840 120.400 0.025 0.000 2.686 128 D HA -0.141 4.496 4.640 -0.005 0.000 0.235 128 D C 0.007 176.260 176.300 -0.079 0.000 1.160 128 D CA 0.311 54.325 54.000 0.024 0.000 0.645 128 D CB -1.502 39.454 40.800 0.260 0.000 1.039 128 D HN 0.564 nan 8.370 nan 0.000 0.423 129 I N -0.493 120.006 120.570 -0.118 0.000 3.856 129 I HA 0.009 4.175 4.170 -0.005 0.000 0.330 129 I C 0.155 176.176 176.117 -0.161 0.000 1.546 129 I CA -0.278 60.937 61.300 -0.142 0.000 1.132 129 I CB 0.152 38.074 38.000 -0.130 0.000 1.157 129 I HN -0.109 nan 8.210 nan 0.000 0.440 130 N N 2.145 120.757 118.700 -0.147 0.000 2.513 130 N HA 0.105 4.842 4.740 -0.005 0.000 0.268 130 N C 0.192 175.532 175.510 -0.283 0.000 1.180 130 N CA 0.331 53.283 53.050 -0.163 0.000 0.948 130 N CB 1.166 39.586 38.487 -0.112 0.000 1.083 130 N HN 0.245 nan 8.380 nan 0.000 0.455 131 T N -0.595 113.747 114.554 -0.353 0.000 2.874 131 T HA 0.299 4.646 4.350 -0.005 0.000 0.281 131 T C -1.792 172.638 174.700 -0.451 0.000 0.994 131 T CA -1.643 60.058 62.100 -0.665 0.000 1.015 131 T CB 1.475 69.980 68.868 -0.605 0.000 1.028 131 T HN 0.146 nan 8.240 nan 0.000 0.523 132 P HA -0.006 nan 4.420 nan 0.000 0.220 132 P C 1.327 178.598 177.300 -0.049 0.000 1.144 132 P CA 0.841 63.848 63.100 -0.156 0.000 0.800 132 P CB -0.062 31.629 31.700 -0.015 0.000 0.772 133 L N -1.353 119.831 121.223 -0.066 0.000 2.084 133 L HA -0.081 4.255 4.340 -0.005 0.000 0.202 133 L C 2.592 179.442 176.870 -0.034 0.000 1.074 133 L CA 2.050 56.881 54.840 -0.015 0.000 0.757 133 L CB -1.810 40.259 42.059 0.016 0.000 0.918 133 L HN 0.058 nan 8.230 nan 0.000 0.444 134 T N -3.064 111.454 114.554 -0.059 0.000 2.833 134 T HA -0.096 4.251 4.350 -0.005 0.000 0.269 134 T C 0.981 175.655 174.700 -0.044 0.000 1.054 134 T CA 0.726 62.798 62.100 -0.047 0.000 1.135 134 T CB -1.198 67.641 68.868 -0.049 0.000 0.869 134 T HN 0.302 nan 8.240 nan 0.000 0.466 135 T N 2.900 117.420 114.554 -0.056 0.000 2.903 135 T HA 0.157 4.503 4.350 -0.005 0.000 0.299 135 T C 1.150 175.842 174.700 -0.014 0.000 1.041 135 T CA 0.288 62.367 62.100 -0.034 0.000 1.138 135 T CB 0.629 69.486 68.868 -0.020 0.000 1.040 135 T HN 0.514 nan 8.240 nan 0.000 0.524 136 S N 0.055 115.751 115.700 -0.006 0.000 2.540 136 S HA 0.311 4.777 4.470 -0.005 0.000 0.218 136 S C 0.711 175.317 174.600 0.011 0.000 0.977 136 S CA -0.367 57.832 58.200 -0.000 0.000 0.918 136 S CB -0.068 63.131 63.200 -0.002 0.000 0.806 136 S HN 0.925 nan 8.310 nan 0.000 0.496 137 S N -0.656 115.056 115.700 0.020 0.000 2.651 137 S HA 0.757 5.223 4.470 -0.005 0.000 0.279 137 S C 0.886 175.514 174.600 0.047 0.000 1.148 137 S CA -0.349 57.872 58.200 0.035 0.000 0.837 137 S CB 0.955 64.184 63.200 0.048 0.000 1.138 137 S HN 0.122 nan 8.310 nan 0.000 0.478 138 G N 0.679 109.513 108.800 0.057 0.000 2.430 138 G HA2 0.030 3.986 3.960 -0.005 0.000 0.216 138 G HA3 0.030 3.986 3.960 -0.005 0.000 0.216 138 G C 0.224 175.183 174.900 0.099 0.000 1.146 138 G CA -0.251 44.895 45.100 0.076 0.000 0.793 138 G HN 0.758 nan 8.290 nan 0.000 0.537 139 N N 0.914 119.678 118.700 0.106 0.000 2.034 139 N HA -0.073 4.663 4.740 -0.005 0.000 0.293 139 N C 1.040 176.682 175.510 0.221 0.000 1.336 139 N CA 0.275 53.425 53.050 0.166 0.000 0.819 139 N CB 0.961 39.588 38.487 0.233 0.000 1.071 139 N HN 0.138 nan 8.380 nan 0.000 0.495 140 L N 1.723 123.072 121.223 0.210 0.000 2.313 140 L HA -0.105 4.231 4.340 -0.005 0.000 0.214 140 L C 2.110 179.128 176.870 0.247 0.000 1.119 140 L CA 0.632 55.593 54.840 0.201 0.000 0.809 140 L CB -0.357 41.809 42.059 0.178 0.000 0.933 140 L HN 0.739 nan 8.230 nan 0.000 0.449 141 H N -2.123 117.004 119.070 0.096 0.000 2.489 141 H HA -0.052 4.501 4.556 -0.006 0.000 0.293 141 H C 1.804 177.198 175.328 0.111 0.000 1.066 141 H CA 0.878 56.992 56.048 0.110 0.000 1.305 141 H CB -0.182 29.625 29.762 0.076 0.000 1.386 141 H HN 0.195 nan 8.280 nan 0.000 0.551 142 G N -0.219 108.489 108.800 -0.154 0.000 3.284 142 G HA2 0.045 4.001 3.960 -0.005 0.000 0.236 142 G HA3 0.045 4.001 3.960 -0.005 0.000 0.236 142 G C 0.829 175.699 174.900 -0.050 0.000 1.158 142 G CA -0.202 44.761 45.100 -0.228 0.000 0.774 142 G HN 0.521 nan 8.290 nan 0.000 0.545 143 Q N -0.737 119.090 119.800 0.046 0.000 2.185 143 Q HA 0.082 4.419 4.340 -0.005 0.000 0.234 143 Q C -1.154 174.936 176.000 0.150 0.000 0.819 143 Q CA -0.749 55.088 55.803 0.056 0.000 0.961 143 Q CB 0.728 29.527 28.738 0.103 0.000 1.140 143 Q HN 0.202 nan 8.270 nan 0.000 0.492 144 P HA -0.269 nan 4.420 nan 0.000 0.218 144 P C 1.374 178.745 177.300 0.118 0.000 1.165 144 P CA 1.583 64.805 63.100 0.204 0.000 0.922 144 P CB 0.038 31.925 31.700 0.311 0.000 0.794 145 V N -0.779 119.092 119.914 -0.072 0.000 2.594 145 V HA -0.228 3.889 4.120 -0.005 0.000 0.253 145 V C 2.386 178.428 176.094 -0.087 0.000 1.069 145 V CA 1.937 64.139 62.300 -0.163 0.000 1.082 145 V CB -1.838 29.764 31.823 -0.369 0.000 0.680 145 V HN 0.137 nan 8.190 nan 0.000 0.469 146 A N -0.246 122.506 122.820 -0.114 0.000 1.930 146 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 146 A C 1.926 179.415 177.584 -0.158 0.000 1.175 146 A CA 1.500 53.390 52.037 -0.244 0.000 0.627 146 A CB -0.650 18.022 19.000 -0.547 0.000 0.815 146 A HN 0.500 nan 8.150 nan 0.000 0.443 147 F N -0.559 119.338 119.950 -0.088 0.000 2.748 147 F HA 0.126 4.650 4.527 -0.005 0.000 0.299 147 F C 1.592 177.390 175.800 -0.004 0.000 1.154 147 F CA 0.673 58.676 58.000 0.005 0.000 1.446 147 F CB 0.009 38.950 39.000 -0.098 0.000 1.112 147 F HN 0.092 nan 8.300 nan 0.000 0.584 148 L N -1.126 120.181 121.223 0.139 0.000 2.609 148 L HA 0.192 4.528 4.340 -0.005 0.000 0.230 148 L C 0.377 177.260 176.870 0.022 0.000 1.087 148 L CA 0.020 54.901 54.840 0.068 0.000 0.874 148 L CB 0.216 42.303 42.059 0.047 0.000 1.114 148 L HN -0.079 nan 8.230 nan 0.000 0.488 149 L N 0.843 122.071 121.223 0.007 0.000 2.319 149 L HA 0.110 4.447 4.340 -0.005 0.000 0.280 149 L C 1.217 178.083 176.870 -0.006 0.000 1.099 149 L CA 0.017 54.850 54.840 -0.013 0.000 0.828 149 L CB 1.366 43.406 42.059 -0.031 0.000 1.150 149 L HN 0.094 nan 8.230 nan 0.000 0.442 150 K N 1.895 122.287 120.400 -0.014 0.000 2.009 150 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 150 K C 1.359 177.944 176.600 -0.025 0.000 1.049 150 K CA 1.619 57.894 56.287 -0.020 0.000 0.929 150 K CB 0.053 32.540 32.500 -0.021 0.000 0.714 150 K HN 0.517 nan 8.250 nan 0.000 0.440 151 E N 0.373 120.558 120.200 -0.025 0.000 2.455 151 E HA -0.144 4.202 4.350 -0.005 0.000 0.202 151 E C 0.741 177.327 176.600 -0.025 0.000 1.045 151 E CA 0.655 57.037 56.400 -0.029 0.000 0.872 151 E CB 0.067 29.746 29.700 -0.035 0.000 0.792 151 E HN 0.058 nan 8.360 nan 0.000 0.542 152 L N -0.197 121.021 121.223 -0.007 0.000 2.857 152 L HA 0.191 4.527 4.340 -0.005 0.000 0.249 152 L C 0.009 176.891 176.870 0.019 0.000 1.172 152 L CA -0.178 54.683 54.840 0.035 0.000 0.980 152 L CB 0.184 42.282 42.059 0.065 0.000 1.299 152 L HN -0.208 nan 8.230 nan 0.000 0.535 153 K N 0.516 120.880 120.400 -0.060 0.000 2.412 153 K HA 0.420 4.737 4.320 -0.005 0.000 0.284 153 K C 1.288 177.762 176.600 -0.211 0.000 1.046 153 K CA 0.998 57.188 56.287 -0.161 0.000 0.999 153 K CB -0.088 32.347 32.500 -0.108 0.000 0.941 153 K HN 0.250 nan 8.250 nan 0.000 0.474 154 G N 4.234 112.801 108.800 -0.387 0.000 2.184 154 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.264 154 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.264 154 G C 0.423 175.189 174.900 -0.223 0.000 0.975 154 G CA 0.452 45.364 45.100 -0.313 0.000 0.642 154 G HN 0.613 nan 8.290 nan 0.000 0.536 155 K N -0.345 119.955 120.400 -0.166 0.000 2.458 155 K HA 0.362 4.679 4.320 -0.005 0.000 0.194 155 K C 0.435 177.119 176.600 0.141 0.000 1.024 155 K CA 0.721 57.020 56.287 0.020 0.000 1.108 155 K CB -0.283 32.270 32.500 0.089 0.000 0.846 155 K HN 0.918 nan 8.250 nan 0.000 0.518 156 F N -0.760 119.137 119.950 -0.087 0.000 2.678 156 F HA 0.479 5.002 4.527 -0.006 0.000 0.308 156 F C -3.014 172.755 175.800 -0.052 0.000 1.118 156 F CA -2.790 55.163 58.000 -0.079 0.000 0.959 156 F CB 0.319 39.232 39.000 -0.144 0.000 1.305 156 F HN -0.261 nan 8.300 nan 0.000 0.443 157 P HA 0.055 nan 4.420 nan 0.000 0.268 157 P C -0.817 176.485 177.300 0.003 0.000 1.208 157 P CA 0.025 63.193 63.100 0.113 0.000 0.777 157 P CB 0.745 32.664 31.700 0.365 0.000 0.875 158 D N 0.981 121.344 120.400 -0.062 0.000 2.401 158 D HA 0.122 4.758 4.640 -0.005 0.000 0.254 158 D C 0.049 176.200 176.300 -0.248 0.000 1.192 158 D CA 0.182 54.109 54.000 -0.121 0.000 0.885 158 D CB 0.880 41.633 40.800 -0.079 0.000 1.147 158 D HN 0.029 nan 8.370 nan 0.000 0.478 159 V N 4.888 124.682 119.914 -0.200 0.000 2.481 159 V HA 0.214 4.331 4.120 -0.005 0.000 0.286 159 V C -2.023 174.025 176.094 -0.077 0.000 1.042 159 V CA -1.799 60.257 62.300 -0.406 0.000 0.928 159 V CB 1.406 33.147 31.823 -0.138 0.000 0.986 159 V HN 0.355 nan 8.190 nan 0.000 0.462 160 P HA 0.241 nan 4.420 nan 0.000 0.263 160 P C 0.910 178.283 177.300 0.122 0.000 1.195 160 P CA 1.399 64.512 63.100 0.021 0.000 0.762 160 P CB 0.520 32.242 31.700 0.035 0.000 0.799 161 G N 1.995 110.829 108.800 0.057 0.000 2.195 161 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.224 161 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.224 161 G C 0.366 175.107 174.900 -0.265 0.000 0.990 161 G CA -0.425 44.630 45.100 -0.075 0.000 0.639 161 G HN 0.449 nan 8.290 nan 0.000 0.514 162 F N 2.028 121.930 119.950 -0.080 0.000 2.698 162 F HA 0.295 4.819 4.527 -0.005 0.000 0.304 162 F C 2.051 177.592 175.800 -0.432 0.000 1.108 162 F CA 0.618 58.379 58.000 -0.397 0.000 1.263 162 F CB 0.727 39.551 39.000 -0.293 0.000 1.013 162 F HN 0.147 nan 8.300 nan 0.000 0.532 163 S N 0.354 116.013 115.700 -0.068 0.000 2.399 163 S HA -0.201 4.266 4.470 -0.005 0.000 0.231 163 S C 1.848 176.437 174.600 -0.020 0.000 1.022 163 S CA 1.076 59.267 58.200 -0.014 0.000 0.983 163 S CB -0.705 62.534 63.200 0.064 0.000 0.803 163 S HN 0.726 nan 8.310 nan 0.000 0.480 164 W N 2.134 123.449 121.300 0.024 0.000 2.519 164 W HA 0.252 4.910 4.660 -0.004 0.000 0.266 164 W C -0.169 176.375 176.519 0.043 0.000 1.253 164 W CA -0.309 57.044 57.345 0.014 0.000 1.274 164 W CB -1.095 28.353 29.460 -0.021 0.000 1.114 164 W HN -0.052 nan 8.180 nan 0.000 0.596 165 V N 3.191 122.683 119.914 -0.704 0.000 2.599 165 V HA 0.058 4.174 4.120 -0.005 0.000 0.300 165 V C 0.302 176.308 176.094 -0.146 0.000 1.034 165 V CA 1.041 63.003 62.300 -0.563 0.000 1.115 165 V CB 0.748 32.203 31.823 -0.612 0.000 0.934 165 V HN -0.012 nan 8.190 nan 0.000 0.485 166 T N 7.360 121.892 114.554 -0.037 0.000 2.864 166 T HA 0.345 4.692 4.350 -0.005 0.000 0.299 166 T C -2.500 172.206 174.700 0.010 0.000 1.011 166 T CA -1.033 61.069 62.100 0.003 0.000 0.975 166 T CB 1.481 70.373 68.868 0.040 0.000 0.962 166 T HN 0.446 nan 8.240 nan 0.000 0.448 167 P HA 0.014 nan 4.420 nan 0.000 0.256 167 P C 0.750 178.055 177.300 0.009 0.000 1.173 167 P CA -0.037 63.069 63.100 0.009 0.000 0.768 167 P CB -0.018 31.678 31.700 -0.006 0.000 0.758 168 C N 3.255 122.563 119.300 0.014 0.000 2.791 168 C HA 0.361 4.817 4.460 -0.005 0.000 0.288 168 C C 1.028 176.014 174.990 -0.007 0.000 1.271 168 C CA -0.437 58.585 59.018 0.008 0.000 1.726 168 C CB -1.296 26.453 27.740 0.016 0.000 2.145 168 C HN 0.535 nan 8.230 nan 0.000 0.572 169 I N 1.127 121.690 120.570 -0.012 0.000 2.530 169 I HA 0.708 4.875 4.170 -0.005 0.000 0.297 169 I C 0.007 176.110 176.117 -0.023 0.000 1.011 169 I CA -0.320 60.968 61.300 -0.021 0.000 1.107 169 I CB 1.880 39.864 38.000 -0.028 0.000 1.285 169 I HN 0.163 nan 8.210 nan 0.000 0.436 170 S N 4.204 119.890 115.700 -0.023 0.000 2.707 170 S HA 0.649 5.115 4.470 -0.005 0.000 0.276 170 S C 1.260 175.848 174.600 -0.020 0.000 1.179 170 S CA -0.189 57.998 58.200 -0.023 0.000 0.992 170 S CB 1.607 64.793 63.200 -0.023 0.000 1.030 170 S HN 1.002 nan 8.310 nan 0.000 0.554 171 A N 0.511 123.323 122.820 -0.014 0.000 2.131 171 A HA -0.005 4.311 4.320 -0.005 0.000 0.220 171 A C 1.716 179.325 177.584 0.042 0.000 1.158 171 A CA 1.394 53.433 52.037 0.002 0.000 0.665 171 A CB -0.720 18.280 19.000 -0.001 0.000 0.795 171 A HN 0.701 nan 8.150 nan 0.000 0.460 172 K N 0.247 120.661 120.400 0.023 0.000 2.404 172 K HA 0.084 4.401 4.320 -0.005 0.000 0.194 172 K C 0.124 176.703 176.600 -0.035 0.000 1.023 172 K CA 0.566 56.864 56.287 0.017 0.000 1.094 172 K CB 0.276 32.742 32.500 -0.058 0.000 0.841 172 K HN 0.456 nan 8.250 nan 0.000 0.523 173 D N -0.538 119.861 120.400 -0.003 0.000 2.433 173 D HA 0.104 4.741 4.640 -0.005 0.000 0.211 173 D C -0.094 176.225 176.300 0.031 0.000 1.114 173 D CA 0.026 54.022 54.000 -0.006 0.000 0.837 173 D CB 1.020 41.808 40.800 -0.021 0.000 0.984 173 D HN 0.148 nan 8.370 nan 0.000 0.505 174 I N 1.185 121.776 120.570 0.035 0.000 2.474 174 I HA 0.308 4.475 4.170 -0.005 0.000 0.294 174 I C -1.427 174.695 176.117 0.008 0.000 1.005 174 I CA -0.718 60.563 61.300 -0.031 0.000 1.113 174 I CB 2.107 39.988 38.000 -0.198 0.000 1.289 174 I HN -0.408 nan 8.210 nan 0.000 0.436 175 V N 7.545 127.463 119.914 0.007 0.000 2.588 175 V HA 0.416 4.532 4.120 -0.005 0.000 0.304 175 V C -1.162 174.972 176.094 0.066 0.000 1.042 175 V CA -0.467 61.880 62.300 0.079 0.000 0.877 175 V CB 1.911 33.855 31.823 0.201 0.000 0.996 175 V HN 0.526 nan 8.190 nan 0.000 0.425 176 Y N 4.687 125.101 120.300 0.190 0.000 2.361 176 Y HA 0.711 5.258 4.550 -0.005 0.000 0.332 176 Y C 0.204 176.260 175.900 0.260 0.000 1.101 176 Y CA -0.661 57.581 58.100 0.236 0.000 1.137 176 Y CB 1.637 40.205 38.460 0.179 0.000 1.207 176 Y HN 0.398 nan 8.280 nan 0.000 0.463 177 I N 1.264 122.069 120.570 0.391 0.000 2.534 177 I HA 0.463 4.630 4.170 -0.005 0.000 0.288 177 I C 0.323 176.530 176.117 0.151 0.000 1.077 177 I CA -0.622 60.833 61.300 0.259 0.000 1.051 177 I CB 2.246 40.324 38.000 0.129 0.000 1.234 177 I HN 0.788 nan 8.210 nan 0.000 0.425 178 G N 5.073 113.953 108.800 0.132 0.000 2.134 178 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.209 178 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.209 178 G C -0.027 174.890 174.900 0.029 0.000 0.993 178 G CA -0.635 44.501 45.100 0.060 0.000 0.669 178 G HN 0.463 nan 8.290 nan 0.000 0.519 179 L N 0.173 121.421 121.223 0.043 0.000 2.499 179 L HA 0.437 4.774 4.340 -0.005 0.000 0.273 179 L C 1.652 178.479 176.870 -0.071 0.000 1.195 179 L CA 0.995 55.804 54.840 -0.051 0.000 0.882 179 L CB 0.555 42.550 42.059 -0.106 0.000 1.133 179 L HN 0.551 nan 8.230 nan 0.000 0.483 180 R N 0.439 120.861 120.500 -0.129 0.000 2.395 180 R HA 0.151 4.487 4.340 -0.005 0.000 0.280 180 R C -0.741 175.478 176.300 -0.135 0.000 0.742 180 R CA -0.337 55.697 56.100 -0.110 0.000 0.969 180 R CB 0.219 30.473 30.300 -0.078 0.000 1.679 180 R HN 0.510 nan 8.270 nan 0.000 0.480 181 D N 1.213 121.506 120.400 -0.177 0.000 2.978 181 D HA 0.192 4.829 4.640 -0.005 0.000 0.268 181 D C -1.318 174.961 176.300 -0.035 0.000 1.252 181 D CA -0.164 53.770 54.000 -0.111 0.000 0.771 181 D CB 1.440 42.146 40.800 -0.156 0.000 1.361 181 D HN 0.056 nan 8.370 nan 0.000 0.558 182 V N 1.548 121.416 119.914 -0.077 0.000 2.472 182 V HA 0.421 4.537 4.120 -0.005 0.000 0.290 182 V C 0.462 176.530 176.094 -0.043 0.000 1.037 182 V CA -0.768 61.489 62.300 -0.072 0.000 0.908 182 V CB 1.727 33.467 31.823 -0.138 0.000 0.985 182 V HN 0.238 nan 8.190 nan 0.000 0.454 183 D N 5.198 125.586 120.400 -0.021 0.000 2.358 183 D HA 0.263 4.900 4.640 -0.005 0.000 0.244 183 D C -1.520 174.789 176.300 0.015 0.000 1.163 183 D CA -1.752 52.243 54.000 -0.009 0.000 0.945 183 D CB 1.054 41.848 40.800 -0.011 0.000 1.152 183 D HN 0.227 nan 8.370 nan 0.000 0.451 184 P HA -0.088 nan 4.420 nan 0.000 0.215 184 P C 1.324 178.680 177.300 0.092 0.000 1.153 184 P CA 1.432 64.564 63.100 0.053 0.000 0.853 184 P CB 0.212 31.920 31.700 0.013 0.000 0.788 185 G N 0.003 108.835 108.800 0.053 0.000 2.404 185 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.215 185 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.215 185 G C 1.432 176.370 174.900 0.062 0.000 1.174 185 G CA 0.610 45.755 45.100 0.075 0.000 0.780 185 G HN 0.270 nan 8.290 nan 0.000 0.537 186 E N -0.439 119.761 120.200 -0.000 0.000 2.058 186 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 186 E C 2.177 178.736 176.600 -0.069 0.000 0.997 186 E CA 0.911 57.273 56.400 -0.062 0.000 0.801 186 E CB -0.369 29.276 29.700 -0.090 0.000 0.746 186 E HN 0.569 nan 8.360 nan 0.000 0.450 187 H N -0.390 118.622 119.070 -0.096 0.000 2.387 187 H HA -0.180 4.373 4.556 -0.006 0.000 0.299 187 H C 2.054 177.363 175.328 -0.033 0.000 1.090 187 H CA 1.466 57.449 56.048 -0.109 0.000 1.332 187 H CB 0.040 29.748 29.762 -0.089 0.000 1.386 187 H HN 0.209 nan 8.280 nan 0.000 0.516 188 Y N 1.377 121.587 120.300 -0.149 0.000 2.145 188 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 188 Y C 2.510 178.312 175.900 -0.163 0.000 1.145 188 Y CA 1.491 59.499 58.100 -0.153 0.000 1.148 188 Y CB -0.712 37.705 38.460 -0.071 0.000 0.981 188 Y HN 0.124 nan 8.280 nan 0.000 0.507 189 I N 0.582 120.971 120.570 -0.302 0.000 2.127 189 I HA -0.327 3.840 4.170 -0.005 0.000 0.241 189 I C 2.545 178.489 176.117 -0.290 0.000 1.075 189 I CA 2.116 63.214 61.300 -0.336 0.000 1.334 189 I CB -0.651 37.243 38.000 -0.177 0.000 1.040 189 I HN 0.369 nan 8.210 nan 0.000 0.405 190 I N -1.372 119.051 120.570 -0.245 0.000 2.394 190 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 190 I C 2.379 178.386 176.117 -0.183 0.000 1.136 190 I CA 1.437 62.630 61.300 -0.178 0.000 1.425 190 I CB -0.407 37.472 38.000 -0.200 0.000 1.079 190 I HN 0.059 nan 8.210 nan 0.000 0.425 191 K N 1.254 121.465 120.400 -0.316 0.000 2.062 191 K HA -0.011 4.305 4.320 -0.005 0.000 0.205 191 K C 2.178 178.647 176.600 -0.218 0.000 1.051 191 K CA 1.792 57.921 56.287 -0.263 0.000 0.941 191 K CB -0.572 31.697 32.500 -0.385 0.000 0.719 191 K HN 0.401 nan 8.250 nan 0.000 0.440 192 T N 2.021 116.369 114.554 -0.342 0.000 2.668 192 T HA -0.098 4.249 4.350 -0.005 0.000 0.262 192 T C 1.731 176.311 174.700 -0.200 0.000 1.045 192 T CA 1.043 62.945 62.100 -0.331 0.000 1.152 192 T CB -0.179 68.325 68.868 -0.607 0.000 0.864 192 T HN -0.017 nan 8.240 nan 0.000 0.419 193 L N 0.821 121.931 121.223 -0.189 0.000 2.549 193 L HA 0.249 4.585 4.340 -0.005 0.000 0.229 193 L C 1.798 178.632 176.870 -0.060 0.000 1.158 193 L CA 0.854 55.629 54.840 -0.109 0.000 0.842 193 L CB -1.159 40.842 42.059 -0.097 0.000 0.952 193 L HN 0.541 nan 8.230 nan 0.000 0.452 194 G N -0.045 108.719 108.800 -0.059 0.000 2.225 194 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.264 194 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.264 194 G C 0.346 175.250 174.900 0.007 0.000 1.060 194 G CA -0.058 45.027 45.100 -0.025 0.000 0.833 194 G HN 0.301 nan 8.290 nan 0.000 0.498 195 I N -0.028 120.560 120.570 0.030 0.000 2.529 195 I HA 0.209 4.375 4.170 -0.005 0.000 0.284 195 I C 0.899 177.057 176.117 0.069 0.000 1.082 195 I CA -0.299 61.051 61.300 0.083 0.000 1.406 195 I CB 1.016 39.098 38.000 0.136 0.000 1.405 195 I HN 0.190 nan 8.210 nan 0.000 0.548 196 K N 7.342 127.706 120.400 -0.059 0.000 2.276 196 K HA 0.308 4.624 4.320 -0.005 0.000 0.283 196 K C -1.252 175.228 176.600 -0.201 0.000 1.044 196 K CA -0.072 55.988 56.287 -0.378 0.000 0.944 196 K CB 0.565 32.549 32.500 -0.860 0.000 1.012 196 K HN 0.461 nan 8.250 nan 0.000 0.472 197 Y N 0.938 120.992 120.300 -0.411 0.000 2.638 197 Y HA 0.624 5.171 4.550 -0.006 0.000 0.335 197 Y C -1.672 173.876 175.900 -0.587 0.000 1.155 197 Y CA -1.674 56.268 58.100 -0.264 0.000 1.046 197 Y CB 1.060 39.493 38.460 -0.045 0.000 1.303 197 Y HN 0.321 nan 8.280 nan 0.000 0.460 198 F N 1.858 121.931 119.950 0.205 0.000 2.771 198 F HA 0.534 5.058 4.527 -0.006 0.000 0.365 198 F C 0.113 176.020 175.800 0.179 0.000 1.169 198 F CA -0.726 57.339 58.000 0.108 0.000 1.093 198 F CB 1.651 40.663 39.000 0.020 0.000 1.363 198 F HN 0.725 nan 8.300 nan 0.000 0.496 199 S N 1.992 117.902 115.700 0.350 0.000 2.641 199 S HA 0.258 4.724 4.470 -0.005 0.000 0.261 199 S C 1.462 176.148 174.600 0.145 0.000 1.257 199 S CA -0.809 57.506 58.200 0.193 0.000 0.983 199 S CB 0.782 64.055 63.200 0.121 0.000 0.990 199 S HN 0.467 nan 8.310 nan 0.000 0.572 200 M N 1.383 121.030 119.600 0.077 0.000 2.144 200 M HA -0.105 4.372 4.480 -0.005 0.000 0.260 200 M C 2.529 178.865 176.300 0.061 0.000 1.067 200 M CA 2.257 57.592 55.300 0.057 0.000 1.095 200 M CB -2.445 30.172 32.600 0.028 0.000 1.365 200 M HN 1.043 nan 8.290 nan 0.000 0.406 201 T N -1.387 113.205 114.554 0.064 0.000 2.867 201 T HA -0.134 4.213 4.350 -0.005 0.000 0.268 201 T C 1.615 176.359 174.700 0.074 0.000 1.057 201 T CA 1.655 63.789 62.100 0.057 0.000 1.136 201 T CB 0.069 68.964 68.868 0.046 0.000 0.874 201 T HN 0.295 nan 8.240 nan 0.000 0.466 202 E N 0.567 120.837 120.200 0.117 0.000 2.158 202 E HA 0.091 4.437 4.350 -0.005 0.000 0.191 202 E C 2.367 179.033 176.600 0.109 0.000 0.982 202 E CA 0.673 57.157 56.400 0.141 0.000 0.823 202 E CB -0.401 29.449 29.700 0.250 0.000 0.766 202 E HN 0.400 nan 8.360 nan 0.000 0.468 203 V N 1.704 121.675 119.914 0.094 0.000 2.343 203 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 203 V C 1.452 177.552 176.094 0.009 0.000 1.051 203 V CA 1.966 64.283 62.300 0.029 0.000 1.036 203 V CB -0.470 31.369 31.823 0.027 0.000 0.654 203 V HN 0.227 nan 8.190 nan 0.000 0.451 204 D N -0.107 120.308 120.400 0.025 0.000 2.117 204 D HA -0.176 4.461 4.640 -0.005 0.000 0.197 204 D C 2.154 178.460 176.300 0.010 0.000 0.987 204 D CA 1.502 55.511 54.000 0.015 0.000 0.829 204 D CB -0.129 40.684 40.800 0.022 0.000 0.961 204 D HN 0.469 nan 8.370 nan 0.000 0.460 205 K N 0.294 120.706 120.400 0.020 0.000 2.007 205 K HA -0.015 4.302 4.320 -0.005 0.000 0.206 205 K C 2.135 178.738 176.600 0.005 0.000 1.047 205 K CA 0.651 56.948 56.287 0.016 0.000 0.937 205 K CB 0.024 32.541 32.500 0.029 0.000 0.718 205 K HN 0.077 nan 8.250 nan 0.000 0.438 206 L N -0.174 121.051 121.223 0.003 0.000 2.249 206 L HA 0.221 4.558 4.340 -0.005 0.000 0.207 206 L C 0.752 177.589 176.870 -0.055 0.000 1.090 206 L CA 0.261 55.089 54.840 -0.020 0.000 0.802 206 L CB 0.002 42.049 42.059 -0.020 0.000 0.947 206 L HN 0.503 nan 8.230 nan 0.000 0.453 207 G N 0.158 108.918 108.800 -0.067 0.000 2.719 207 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.686 207 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.686 207 G C 0.032 174.841 174.900 -0.153 0.000 1.201 207 G CA -0.278 44.760 45.100 -0.103 0.000 0.768 207 G HN -0.005 nan 8.290 nan 0.000 0.629 208 I N 2.106 122.562 120.570 -0.189 0.000 2.335 208 I HA 0.045 4.212 4.170 -0.005 0.000 0.251 208 I C 2.592 178.567 176.117 -0.238 0.000 1.129 208 I CA 3.096 64.272 61.300 -0.208 0.000 1.402 208 I CB -0.465 37.427 38.000 -0.179 0.000 1.069 208 I HN 0.909 nan 8.210 nan 0.000 0.424 209 G N -0.197 108.389 108.800 -0.357 0.000 2.421 209 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.216 209 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.216 209 G C 1.727 176.591 174.900 -0.060 0.000 1.171 209 G CA 0.975 45.945 45.100 -0.216 0.000 0.775 209 G HN 0.294 nan 8.290 nan 0.000 0.543 210 K N 0.306 120.643 120.400 -0.104 0.000 2.211 210 K HA 0.083 4.400 4.320 -0.005 0.000 0.203 210 K C 2.435 178.926 176.600 -0.181 0.000 1.050 210 K CA 0.774 57.008 56.287 -0.089 0.000 0.945 210 K CB -0.514 31.947 32.500 -0.066 0.000 0.732 210 K HN 0.184 nan 8.250 nan 0.000 0.451 211 V N 0.638 120.376 119.914 -0.293 0.000 2.307 211 V HA -0.245 3.872 4.120 -0.005 0.000 0.245 211 V C 2.299 178.031 176.094 -0.603 0.000 1.045 211 V CA 1.665 63.581 62.300 -0.640 0.000 1.024 211 V CB -0.404 31.059 31.823 -0.600 0.000 0.651 211 V HN 0.329 nan 8.190 nan 0.000 0.449 212 M N -0.544 118.852 119.600 -0.340 0.000 2.117 212 M HA -0.167 4.309 4.480 -0.005 0.000 0.262 212 M C 2.157 178.238 176.300 -0.364 0.000 1.065 212 M CA 1.564 56.619 55.300 -0.409 0.000 1.114 212 M CB -1.286 31.198 32.600 -0.195 0.000 1.361 212 M HN 0.469 nan 8.290 nan 0.000 0.408 213 E N 0.093 120.232 120.200 -0.102 0.000 2.118 213 E HA -0.253 4.094 4.350 -0.005 0.000 0.195 213 E C 1.883 178.502 176.600 0.032 0.000 0.992 213 E CA 1.488 57.913 56.400 0.041 0.000 0.804 213 E CB 0.154 29.884 29.700 0.049 0.000 0.741 213 E HN 0.436 nan 8.360 nan 0.000 0.458 214 E N -0.451 119.715 120.200 -0.057 0.000 2.028 214 E HA -0.160 4.186 4.350 -0.005 0.000 0.191 214 E C 2.093 178.770 176.600 0.128 0.000 0.988 214 E CA 1.977 58.405 56.400 0.046 0.000 0.799 214 E CB -0.238 29.494 29.700 0.053 0.000 0.755 214 E HN 0.352 nan 8.360 nan 0.000 0.447 215 T N -1.437 113.111 114.554 -0.010 0.000 2.833 215 T HA -0.137 4.210 4.350 -0.005 0.000 0.269 215 T C 1.623 176.431 174.700 0.181 0.000 1.054 215 T CA 1.086 63.251 62.100 0.108 0.000 1.135 215 T CB -0.449 68.399 68.868 -0.033 0.000 0.869 215 T HN 0.072 nan 8.240 nan 0.000 0.466 216 F N 2.627 122.646 119.950 0.114 0.000 2.259 216 F HA 0.112 4.636 4.527 -0.005 0.000 0.298 216 F C 3.041 178.894 175.800 0.089 0.000 1.088 216 F CA 0.605 58.655 58.000 0.083 0.000 1.358 216 F CB -0.961 38.065 39.000 0.044 0.000 1.040 216 F HN 0.424 nan 8.300 nan 0.000 0.505 217 S N -1.305 114.567 115.700 0.286 0.000 2.446 217 S HA -0.174 4.293 4.470 -0.005 0.000 0.225 217 S C 1.972 176.698 174.600 0.209 0.000 1.016 217 S CA 0.445 58.764 58.200 0.199 0.000 0.943 217 S CB -1.189 62.107 63.200 0.159 0.000 0.786 217 S HN 0.394 nan 8.310 nan 0.000 0.508 218 Y N 2.657 123.025 120.300 0.114 0.000 2.109 218 Y HA 0.073 4.619 4.550 -0.005 0.000 0.285 218 Y C 1.995 177.944 175.900 0.082 0.000 1.131 218 Y CA 1.413 59.564 58.100 0.086 0.000 1.121 218 Y CB -0.600 37.915 38.460 0.091 0.000 0.987 218 Y HN 0.182 nan 8.280 nan 0.000 0.495 219 L N -0.435 120.881 121.223 0.155 0.000 2.056 219 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 219 L C 1.818 178.701 176.870 0.021 0.000 1.078 219 L CA 1.251 56.113 54.840 0.036 0.000 0.749 219 L CB -0.402 41.767 42.059 0.184 0.000 0.901 219 L HN 0.280 nan 8.230 nan 0.000 0.433 220 L N -1.451 119.823 121.223 0.084 0.000 2.693 220 L HA 0.241 4.578 4.340 -0.005 0.000 0.235 220 L C 2.300 179.182 176.870 0.020 0.000 1.127 220 L CA 0.112 54.973 54.840 0.036 0.000 0.914 220 L CB -0.368 41.705 42.059 0.025 0.000 1.193 220 L HN 0.120 nan 8.230 nan 0.000 0.502 221 G N 0.680 109.499 108.800 0.032 0.000 2.440 221 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.218 221 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.218 221 G C 1.789 176.690 174.900 0.001 0.000 1.154 221 G CA 0.395 45.511 45.100 0.027 0.000 0.767 221 G HN 0.135 nan 8.290 nan 0.000 0.552 222 R N 0.448 120.936 120.500 -0.021 0.000 2.093 222 R HA 0.119 4.456 4.340 -0.005 0.000 0.224 222 R C 0.685 176.972 176.300 -0.022 0.000 1.101 222 R CA 1.100 57.185 56.100 -0.025 0.000 0.979 222 R CB -0.270 30.004 30.300 -0.043 0.000 0.877 222 R HN 0.632 nan 8.270 nan 0.000 0.441 223 K N -0.285 120.100 120.400 -0.025 0.000 2.589 223 K HA 0.266 4.583 4.320 -0.005 0.000 0.265 223 K C -1.152 175.433 176.600 -0.024 0.000 0.935 223 K CA -0.893 55.381 56.287 -0.022 0.000 0.850 223 K CB 1.504 33.992 32.500 -0.020 0.000 1.372 223 K HN -0.385 nan 8.250 nan 0.000 0.420 224 K N 2.703 123.087 120.400 -0.027 0.000 2.382 224 K HA 0.246 4.563 4.320 -0.005 0.000 0.275 224 K C -0.059 176.525 176.600 -0.028 0.000 1.009 224 K CA -0.062 56.205 56.287 -0.034 0.000 0.970 224 K CB 0.512 32.986 32.500 -0.044 0.000 0.934 224 K HN 0.865 nan 8.250 nan 0.000 0.479 225 R N 0.742 121.224 120.500 -0.030 0.000 2.663 225 R HA 0.423 4.760 4.340 -0.005 0.000 0.267 225 R C -2.970 173.309 176.300 -0.035 0.000 1.038 225 R CA -1.832 54.252 56.100 -0.027 0.000 0.886 225 R CB 0.964 31.253 30.300 -0.017 0.000 1.249 225 R HN 0.283 nan 8.270 nan 0.000 0.463 226 P HA 0.122 nan 4.420 nan 0.000 0.269 226 P C -0.466 176.844 177.300 0.017 0.000 1.209 226 P CA 0.023 63.090 63.100 -0.056 0.000 0.776 226 P CB 0.837 32.430 31.700 -0.178 0.000 0.876 227 I N 2.022 122.637 120.570 0.075 0.000 2.441 227 I HA 0.265 4.432 4.170 -0.005 0.000 0.295 227 I C 0.392 176.650 176.117 0.236 0.000 0.994 227 I CA -0.757 60.622 61.300 0.132 0.000 1.144 227 I CB 1.258 39.326 38.000 0.114 0.000 1.314 227 I HN 0.456 nan 8.210 nan 0.000 0.445 228 H N 5.890 125.062 119.070 0.170 0.000 2.595 228 H HA 0.458 5.011 4.556 -0.006 0.000 0.313 228 H C -1.285 174.147 175.328 0.173 0.000 1.023 228 H CA -0.692 55.499 56.048 0.239 0.000 1.218 228 H CB 1.323 31.246 29.762 0.267 0.000 1.403 228 H HN 0.424 nan 8.280 nan 0.000 0.477 229 L N 4.751 125.923 121.223 -0.085 0.000 2.255 229 L HA 0.356 4.692 4.340 -0.005 0.000 0.289 229 L C -0.462 176.370 176.870 -0.063 0.000 1.046 229 L CA 0.083 54.922 54.840 -0.002 0.000 0.816 229 L CB 1.059 43.128 42.059 0.017 0.000 1.197 229 L HN 0.575 nan 8.230 nan 0.000 0.427 230 S N 5.533 121.258 115.700 0.042 0.000 2.434 230 S HA 0.414 4.880 4.470 -0.005 0.000 0.318 230 S C -0.797 173.660 174.600 -0.237 0.000 1.062 230 S CA -0.448 57.715 58.200 -0.062 0.000 1.116 230 S CB -0.263 62.902 63.200 -0.059 0.000 0.977 230 S HN 0.440 nan 8.310 nan 0.000 0.480 231 F N 4.584 124.406 119.950 -0.212 0.000 2.361 231 F HA 0.392 4.916 4.527 -0.006 0.000 0.364 231 F C 0.058 175.752 175.800 -0.177 0.000 1.120 231 F CA -1.187 56.702 58.000 -0.185 0.000 1.102 231 F CB 0.947 39.876 39.000 -0.118 0.000 1.183 231 F HN 0.445 nan 8.300 nan 0.000 0.476 232 D N 5.055 125.371 120.400 -0.141 0.000 2.329 232 D HA 0.102 4.739 4.640 -0.005 0.000 0.232 232 D C 1.051 177.480 176.300 0.215 0.000 1.088 232 D CA -0.079 53.932 54.000 0.018 0.000 0.835 232 D CB 1.732 42.473 40.800 -0.099 0.000 1.078 232 D HN 0.419 nan 8.370 nan 0.000 0.495 233 V N 3.686 123.782 119.914 0.304 0.000 2.613 233 V HA -0.304 3.813 4.120 -0.005 0.000 0.259 233 V C 1.574 177.809 176.094 0.236 0.000 1.099 233 V CA 2.488 64.962 62.300 0.289 0.000 1.115 233 V CB -0.482 31.442 31.823 0.168 0.000 0.686 233 V HN 0.689 nan 8.190 nan 0.000 0.481 234 D N -0.795 119.715 120.400 0.183 0.000 2.349 234 D HA 0.050 4.687 4.640 -0.005 0.000 0.224 234 D C 1.873 178.246 176.300 0.120 0.000 1.029 234 D CA 0.927 55.026 54.000 0.165 0.000 0.879 234 D CB -0.339 40.579 40.800 0.197 0.000 0.906 234 D HN 0.335 nan 8.370 nan 0.000 0.528 235 G N 0.078 108.932 108.800 0.089 0.000 2.534 235 G HA2 0.062 4.019 3.960 -0.005 0.000 0.217 235 G HA3 0.062 4.019 3.960 -0.005 0.000 0.217 235 G C 0.702 175.658 174.900 0.093 0.000 1.128 235 G CA 0.014 45.122 45.100 0.013 0.000 0.784 235 G HN 0.264 nan 8.290 nan 0.000 0.542 236 L N 0.154 121.490 121.223 0.187 0.000 2.399 236 L HA 0.320 4.656 4.340 -0.005 0.000 0.265 236 L C -0.092 176.938 176.870 0.266 0.000 1.089 236 L CA -0.937 54.040 54.840 0.228 0.000 0.802 236 L CB 1.248 43.460 42.059 0.256 0.000 1.180 236 L HN -0.003 nan 8.230 nan 0.000 0.454 237 D N 1.329 121.957 120.400 0.380 0.000 2.423 237 D HA 0.034 4.670 4.640 -0.005 0.000 0.238 237 D C -1.708 174.714 176.300 0.204 0.000 1.142 237 D CA -0.854 53.318 54.000 0.286 0.000 0.884 237 D CB 1.162 42.144 40.800 0.303 0.000 1.199 237 D HN 0.215 nan 8.370 nan 0.000 0.438 238 P HA -0.147 nan 4.420 nan 0.000 0.224 238 P C 1.065 178.343 177.300 -0.036 0.000 1.142 238 P CA 0.389 63.514 63.100 0.043 0.000 0.778 238 P CB 0.234 31.948 31.700 0.022 0.000 0.764 239 V N -2.301 117.504 119.914 -0.182 0.000 2.871 239 V HA -0.138 3.979 4.120 -0.005 0.000 0.256 239 V C 1.511 177.338 176.094 -0.444 0.000 1.082 239 V CA 1.613 63.675 62.300 -0.396 0.000 1.105 239 V CB -0.744 30.709 31.823 -0.616 0.000 0.713 239 V HN -0.008 nan 8.190 nan 0.000 0.473 240 F N 0.276 120.264 119.950 0.065 0.000 2.343 240 F HA 0.143 4.667 4.527 -0.005 0.000 0.286 240 F C 1.562 177.416 175.800 0.091 0.000 1.057 240 F CA 0.956 59.009 58.000 0.088 0.000 1.365 240 F CB -0.497 38.596 39.000 0.154 0.000 1.114 240 F HN 0.147 nan 8.300 nan 0.000 0.545 241 T N -1.226 113.494 114.554 0.277 0.000 3.390 241 T HA 0.289 4.636 4.350 -0.005 0.000 0.351 241 T C -2.052 172.725 174.700 0.127 0.000 1.759 241 T CA -1.751 60.461 62.100 0.187 0.000 1.561 241 T CB 0.739 69.725 68.868 0.197 0.000 1.011 241 T HN -0.075 nan 8.240 nan 0.000 0.689 242 P HA 0.085 nan 4.420 nan 0.000 0.222 242 P C 0.868 178.204 177.300 0.059 0.000 1.153 242 P CA 0.351 63.485 63.100 0.057 0.000 0.798 242 P CB -0.034 31.682 31.700 0.026 0.000 0.796 243 A N 0.901 123.758 122.820 0.062 0.000 3.051 243 A HA 0.348 4.664 4.320 -0.005 0.000 0.257 243 A C 0.418 178.041 177.584 0.065 0.000 1.785 243 A CA 0.152 52.222 52.037 0.055 0.000 1.420 243 A CB -1.418 17.611 19.000 0.049 0.000 1.063 243 A HN 0.300 nan 8.150 nan 0.000 0.630 244 T N -3.721 110.876 114.554 0.073 0.000 2.887 244 T HA 0.604 4.950 4.350 -0.005 0.000 0.292 244 T C 1.170 175.915 174.700 0.076 0.000 1.087 244 T CA -0.026 62.124 62.100 0.084 0.000 1.009 244 T CB 1.543 70.479 68.868 0.113 0.000 1.203 244 T HN 0.283 nan 8.240 nan 0.000 0.518 245 G N 0.033 108.881 108.800 0.080 0.000 2.453 245 G HA2 0.204 4.161 3.960 -0.005 0.000 0.215 245 G HA3 0.204 4.161 3.960 -0.005 0.000 0.215 245 G C 0.432 175.385 174.900 0.089 0.000 1.147 245 G CA 0.231 45.371 45.100 0.067 0.000 0.802 245 G HN 0.767 nan 8.290 nan 0.000 0.535 246 T N 2.902 117.532 114.554 0.126 0.000 3.401 246 T HA 0.391 4.738 4.350 -0.005 0.000 0.341 246 T C -2.794 172.024 174.700 0.197 0.000 1.674 246 T CA -1.038 61.152 62.100 0.150 0.000 1.600 246 T CB 2.012 70.948 68.868 0.114 0.000 0.974 246 T HN 0.084 nan 8.240 nan 0.000 0.672 247 P HA 0.448 nan 4.420 nan 0.000 0.279 247 P C -0.844 176.514 177.300 0.097 0.000 1.239 247 P CA -0.396 62.773 63.100 0.115 0.000 0.789 247 P CB 1.413 33.161 31.700 0.081 0.000 0.933 248 V N 3.421 123.378 119.914 0.071 0.000 2.524 248 V HA 0.134 4.251 4.120 -0.005 0.000 0.297 248 V C 0.666 176.776 176.094 0.025 0.000 1.035 248 V CA -0.992 61.329 62.300 0.035 0.000 0.867 248 V CB 1.745 33.559 31.823 -0.015 0.000 1.004 248 V HN 0.543 nan 8.190 nan 0.000 0.426 249 V N 2.118 122.045 119.914 0.021 0.000 3.139 249 V HA 0.703 4.820 4.120 -0.005 0.000 0.307 249 V C 1.163 177.269 176.094 0.021 0.000 1.095 249 V CA 0.877 63.189 62.300 0.020 0.000 1.160 249 V CB 0.617 32.446 31.823 0.009 0.000 1.003 249 V HN 2.081 nan 8.190 nan 0.000 0.489 250 G N 1.689 110.510 108.800 0.034 0.000 2.203 250 G HA2 0.050 4.006 3.960 -0.005 0.000 0.231 250 G HA3 0.050 4.006 3.960 -0.005 0.000 0.231 250 G C 0.366 175.297 174.900 0.052 0.000 1.058 250 G CA 0.118 45.241 45.100 0.038 0.000 0.781 250 G HN 1.803 nan 8.290 nan 0.000 0.496 251 G N -1.193 107.659 108.800 0.086 0.000 2.531 251 G HA2 0.709 4.665 3.960 -0.005 0.000 0.281 251 G HA3 0.709 4.665 3.960 -0.005 0.000 0.281 251 G C 0.501 175.474 174.900 0.122 0.000 1.382 251 G CA -1.083 44.075 45.100 0.098 0.000 1.045 251 G HN 0.624 nan 8.290 nan 0.000 0.533 252 L N 0.494 121.782 121.223 0.109 0.000 2.452 252 L HA 0.297 4.633 4.340 -0.005 0.000 0.267 252 L C 1.116 178.043 176.870 0.094 0.000 1.188 252 L CA -0.422 54.467 54.840 0.082 0.000 0.821 252 L CB 1.171 43.267 42.059 0.063 0.000 1.102 252 L HN 0.628 nan 8.230 nan 0.000 0.470 253 S N 0.437 116.138 115.700 0.003 0.000 2.687 253 S HA 0.144 4.611 4.470 -0.005 0.000 0.283 253 S C 0.719 175.063 174.600 -0.427 0.000 1.170 253 S CA -0.630 57.445 58.200 -0.208 0.000 1.008 253 S CB 0.792 63.961 63.200 -0.053 0.000 1.026 253 S HN 0.582 nan 8.310 nan 0.000 0.541 254 Y N 1.666 121.294 120.300 -1.121 0.000 2.151 254 Y HA -0.201 4.346 4.550 -0.005 0.000 0.284 254 Y C 2.511 178.230 175.900 -0.302 0.000 1.166 254 Y CA 1.957 59.641 58.100 -0.694 0.000 1.163 254 Y CB -0.215 37.789 38.460 -0.758 0.000 0.974 254 Y HN 0.689 nan 8.280 nan 0.000 0.511 255 R N 0.094 120.556 120.500 -0.064 0.000 2.073 255 R HA -0.169 4.168 4.340 -0.005 0.000 0.234 255 R C 2.222 178.502 176.300 -0.033 0.000 1.134 255 R CA 1.904 57.995 56.100 -0.016 0.000 0.952 255 R CB -0.375 29.938 30.300 0.022 0.000 0.850 255 R HN 0.465 nan 8.270 nan 0.000 0.433 256 E N -0.307 119.865 120.200 -0.045 0.000 2.110 256 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 256 E C 2.068 178.688 176.600 0.034 0.000 0.988 256 E CA 1.092 57.492 56.400 0.000 0.000 0.804 256 E CB -0.189 29.503 29.700 -0.014 0.000 0.745 256 E HN 0.503 nan 8.360 nan 0.000 0.458 257 G N 1.389 110.166 108.800 -0.038 0.000 2.480 257 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.216 257 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.216 257 G C 1.541 176.397 174.900 -0.073 0.000 1.200 257 G CA 0.589 45.685 45.100 -0.007 0.000 0.782 257 G HN 0.109 nan 8.290 nan 0.000 0.554 258 L N -0.896 120.198 121.223 -0.216 0.000 2.187 258 L HA -0.090 4.247 4.340 -0.005 0.000 0.213 258 L C 2.584 179.411 176.870 -0.071 0.000 1.100 258 L CA 0.992 55.710 54.840 -0.204 0.000 0.765 258 L CB -0.383 41.515 42.059 -0.269 0.000 0.904 258 L HN 0.322 nan 8.230 nan 0.000 0.437 259 Y N 0.557 120.801 120.300 -0.093 0.000 2.242 259 Y HA -0.196 4.351 4.550 -0.005 0.000 0.291 259 Y C 2.324 178.210 175.900 -0.023 0.000 1.137 259 Y CA 1.257 59.328 58.100 -0.049 0.000 1.181 259 Y CB -0.014 38.419 38.460 -0.046 0.000 0.989 259 Y HN 0.006 nan 8.280 nan 0.000 0.527 260 I N -0.343 120.252 120.570 0.043 0.000 2.113 260 I HA -0.370 3.797 4.170 -0.005 0.000 0.238 260 I C 2.533 178.634 176.117 -0.026 0.000 1.070 260 I CA 2.128 63.439 61.300 0.017 0.000 1.332 260 I CB -0.849 37.217 38.000 0.110 0.000 1.044 260 I HN 0.328 nan 8.210 nan 0.000 0.402 261 T N -1.672 112.866 114.554 -0.028 0.000 2.788 261 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 261 T C 1.648 176.297 174.700 -0.086 0.000 1.044 261 T CA 1.402 63.460 62.100 -0.070 0.000 1.139 261 T CB -0.543 68.234 68.868 -0.151 0.000 0.867 261 T HN 0.396 nan 8.240 nan 0.000 0.454 262 E N 0.658 120.776 120.200 -0.137 0.000 2.150 262 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 262 E C 2.514 179.061 176.600 -0.088 0.000 0.985 262 E CA 0.881 57.204 56.400 -0.128 0.000 0.814 262 E CB -0.013 29.581 29.700 -0.177 0.000 0.752 262 E HN 0.465 nan 8.360 nan 0.000 0.466 263 E N 0.555 120.648 120.200 -0.178 0.000 2.107 263 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 263 E C 2.086 178.779 176.600 0.155 0.000 0.982 263 E CA 0.562 56.935 56.400 -0.045 0.000 0.809 263 E CB -0.054 29.591 29.700 -0.091 0.000 0.756 263 E HN 0.329 nan 8.360 nan 0.000 0.459 264 I N 0.345 121.020 120.570 0.175 0.000 2.179 264 I HA -0.306 3.860 4.170 -0.005 0.000 0.242 264 I C 2.446 178.576 176.117 0.022 0.000 1.088 264 I CA 1.088 62.488 61.300 0.167 0.000 1.357 264 I CB -0.271 37.811 38.000 0.137 0.000 1.051 264 I HN 0.098 nan 8.210 nan 0.000 0.409 265 Y N 2.051 122.296 120.300 -0.092 0.000 2.114 265 Y HA -0.329 4.217 4.550 -0.006 0.000 0.282 265 Y C 2.361 178.220 175.900 -0.068 0.000 1.165 265 Y CA 1.792 59.838 58.100 -0.090 0.000 1.148 265 Y CB -0.261 38.145 38.460 -0.090 0.000 0.972 265 Y HN -0.026 nan 8.280 nan 0.000 0.504 266 K N -0.440 119.959 120.400 -0.002 0.000 2.281 266 K HA -0.163 4.153 4.320 -0.005 0.000 0.203 266 K C 1.996 178.453 176.600 -0.238 0.000 1.046 266 K CA 1.717 57.935 56.287 -0.115 0.000 0.938 266 K CB -0.349 32.149 32.500 -0.004 0.000 0.737 266 K HN 0.621 nan 8.250 nan 0.000 0.458 267 T N -2.999 111.382 114.554 -0.288 0.000 2.951 267 T HA 0.018 4.365 4.350 -0.005 0.000 0.268 267 T C 1.634 176.176 174.700 -0.263 0.000 1.073 267 T CA 0.792 62.688 62.100 -0.340 0.000 1.134 267 T CB -0.209 68.371 68.868 -0.481 0.000 0.884 267 T HN 0.331 nan 8.240 nan 0.000 0.479 268 G N 1.224 109.855 108.800 -0.282 0.000 2.155 268 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.257 268 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.257 268 G C 0.552 175.371 174.900 -0.136 0.000 0.983 268 G CA 0.516 45.474 45.100 -0.236 0.000 0.676 268 G HN 0.601 nan 8.290 nan 0.000 0.528 269 L N -0.546 120.600 121.223 -0.129 0.000 2.693 269 L HA 0.411 4.748 4.340 -0.005 0.000 0.235 269 L C 1.203 178.056 176.870 -0.028 0.000 1.127 269 L CA -0.634 54.158 54.840 -0.078 0.000 0.914 269 L CB 0.287 42.289 42.059 -0.095 0.000 1.193 269 L HN 0.253 nan 8.230 nan 0.000 0.502 270 L N -0.230 120.979 121.223 -0.024 0.000 2.562 270 L HA -0.024 4.312 4.340 -0.005 0.000 0.271 270 L C 1.064 177.965 176.870 0.051 0.000 1.167 270 L CA 0.911 55.755 54.840 0.007 0.000 0.917 270 L CB 0.987 43.017 42.059 -0.048 0.000 1.187 270 L HN -0.054 nan 8.230 nan 0.000 0.482 271 S N 2.486 118.235 115.700 0.083 0.000 2.564 271 S HA 0.498 4.965 4.470 -0.005 0.000 0.231 271 S C 0.401 174.968 174.600 -0.055 0.000 1.067 271 S CA 0.302 58.545 58.200 0.071 0.000 0.908 271 S CB 0.174 63.480 63.200 0.178 0.000 0.809 271 S HN 0.887 nan 8.310 nan 0.000 0.491 272 G N 1.186 109.989 108.800 0.004 0.000 2.706 272 G HA2 0.619 4.576 3.960 -0.005 0.000 0.297 272 G HA3 0.619 4.576 3.960 -0.005 0.000 0.297 272 G C -2.016 172.698 174.900 -0.309 0.000 1.403 272 G CA -0.337 44.673 45.100 -0.150 0.000 0.954 272 G HN 0.257 nan 8.290 nan 0.000 0.500 273 L N 1.069 122.133 121.223 -0.265 0.000 2.472 273 L HA 0.639 4.975 4.340 -0.005 0.000 0.260 273 L C -1.818 174.983 176.870 -0.115 0.000 0.963 273 L CA -0.722 53.988 54.840 -0.218 0.000 0.829 273 L CB 2.474 44.489 42.059 -0.072 0.000 1.348 273 L HN 0.496 nan 8.230 nan 0.000 0.408 274 D N 4.855 125.215 120.400 -0.068 0.000 2.619 274 D HA 0.500 5.136 4.640 -0.005 0.000 0.241 274 D C -0.537 175.792 176.300 0.049 0.000 1.087 274 D CA -0.249 53.769 54.000 0.030 0.000 0.851 274 D CB 3.062 43.910 40.800 0.079 0.000 1.474 274 D HN 0.295 nan 8.370 nan 0.000 0.478 275 I N 2.909 123.512 120.570 0.055 0.000 2.495 275 I HA 0.234 4.401 4.170 -0.005 0.000 0.277 275 I C -0.197 175.963 176.117 0.072 0.000 1.045 275 I CA -0.387 60.946 61.300 0.055 0.000 1.135 275 I CB 0.653 38.659 38.000 0.010 0.000 1.241 275 I HN 0.170 nan 8.210 nan 0.000 0.469 276 M N 4.228 123.880 119.600 0.085 0.000 2.762 276 M HA 0.470 4.947 4.480 -0.005 0.000 0.306 276 M C 0.893 177.251 176.300 0.097 0.000 1.223 276 M CA -0.300 55.051 55.300 0.084 0.000 0.896 276 M CB 1.086 33.724 32.600 0.064 0.000 1.684 276 M HN 0.335 nan 8.290 nan 0.000 0.491 277 E N -1.412 118.847 120.200 0.099 0.000 3.801 277 E HA -0.121 4.226 4.350 -0.005 0.000 0.319 277 E C -0.668 175.986 176.600 0.090 0.000 0.784 277 E CA 0.346 56.807 56.400 0.102 0.000 1.183 277 E CB -2.168 27.604 29.700 0.121 0.000 1.601 277 E HN 0.527 nan 8.360 nan 0.000 0.441 278 V N 2.568 122.530 119.914 0.080 0.000 2.403 278 V HA 0.053 4.170 4.120 -0.005 0.000 0.265 278 V C 0.825 176.954 176.094 0.058 0.000 1.034 278 V CA 0.102 62.444 62.300 0.069 0.000 1.036 278 V CB 0.524 32.383 31.823 0.059 0.000 1.032 278 V HN 0.131 nan 8.190 nan 0.000 0.478 279 N N 7.695 126.427 118.700 0.054 0.000 2.609 279 N HA 0.311 5.048 4.740 -0.005 0.000 0.234 279 N C -1.799 173.732 175.510 0.035 0.000 1.001 279 N CA -2.111 50.963 53.050 0.039 0.000 0.926 279 N CB 2.043 40.550 38.487 0.034 0.000 1.130 279 N HN 0.208 nan 8.380 nan 0.000 0.510 280 P HA -0.115 nan 4.420 nan 0.000 0.218 280 P C 1.056 178.370 177.300 0.022 0.000 1.146 280 P CA 1.461 64.579 63.100 0.028 0.000 0.813 280 P CB 0.183 31.900 31.700 0.027 0.000 0.778 281 T N -4.276 110.289 114.554 0.018 0.000 3.148 281 T HA 0.086 4.432 4.350 -0.005 0.000 0.253 281 T C 1.217 175.925 174.700 0.013 0.000 1.134 281 T CA 0.353 62.461 62.100 0.013 0.000 1.051 281 T CB -0.858 68.015 68.868 0.007 0.000 0.959 281 T HN 0.054 nan 8.240 nan 0.000 0.525 282 L N 0.911 122.145 121.223 0.018 0.000 2.667 282 L HA 0.412 4.748 4.340 -0.005 0.000 0.232 282 L C 1.334 178.216 176.870 0.021 0.000 1.138 282 L CA -0.524 54.328 54.840 0.020 0.000 0.921 282 L CB -0.103 41.971 42.059 0.025 0.000 1.180 282 L HN 0.375 nan 8.230 nan 0.000 0.487 283 G N -0.197 108.616 108.800 0.021 0.000 2.353 283 G HA2 0.196 4.152 3.960 -0.005 0.000 0.284 283 G HA3 0.196 4.152 3.960 -0.005 0.000 0.284 283 G C 0.722 175.630 174.900 0.013 0.000 1.172 283 G CA -0.420 44.691 45.100 0.019 0.000 0.854 283 G HN -0.074 nan 8.290 nan 0.000 0.485 284 K N 0.786 121.192 120.400 0.009 0.000 1.991 284 K HA -0.077 4.240 4.320 -0.005 0.000 0.212 284 K C 1.650 178.253 176.600 0.005 0.000 1.049 284 K CA 1.629 57.919 56.287 0.006 0.000 0.932 284 K CB -0.838 31.664 32.500 0.002 0.000 0.717 284 K HN 0.680 nan 8.250 nan 0.000 0.441 285 T N -2.197 112.360 114.554 0.004 0.000 2.932 285 T HA 0.353 4.700 4.350 -0.005 0.000 0.289 285 T C -2.314 172.391 174.700 0.007 0.000 1.039 285 T CA -2.196 59.907 62.100 0.004 0.000 1.024 285 T CB 2.335 71.204 68.868 0.001 0.000 1.090 285 T HN -0.265 nan 8.240 nan 0.000 0.496 286 P HA -0.147 nan 4.420 nan 0.000 0.216 286 P C 1.426 178.732 177.300 0.011 0.000 1.150 286 P CA 1.372 64.478 63.100 0.010 0.000 0.843 286 P CB 0.076 31.781 31.700 0.008 0.000 0.787 287 E N 0.663 120.868 120.200 0.007 0.000 2.160 287 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 287 E C 1.671 178.278 176.600 0.011 0.000 0.991 287 E CA 1.521 57.926 56.400 0.007 0.000 0.810 287 E CB -0.884 28.816 29.700 0.001 0.000 0.742 287 E HN 0.294 nan 8.360 nan 0.000 0.466 288 E N 0.055 120.262 120.200 0.011 0.000 2.150 288 E HA -0.105 4.241 4.350 -0.005 0.000 0.193 288 E C 2.127 178.745 176.600 0.029 0.000 0.985 288 E CA 1.157 57.568 56.400 0.017 0.000 0.814 288 E CB 0.136 29.843 29.700 0.013 0.000 0.752 288 E HN 0.222 nan 8.360 nan 0.000 0.466 289 V N 1.117 121.047 119.914 0.026 0.000 2.323 289 V HA -0.200 3.917 4.120 -0.005 0.000 0.244 289 V C 2.287 178.402 176.094 0.035 0.000 1.041 289 V CA 2.011 64.329 62.300 0.031 0.000 1.025 289 V CB -0.595 31.243 31.823 0.025 0.000 0.656 289 V HN 0.298 nan 8.190 nan 0.000 0.451 290 T N -0.336 114.236 114.554 0.029 0.000 2.788 290 T HA -0.230 4.116 4.350 -0.005 0.000 0.268 290 T C 2.022 176.747 174.700 0.042 0.000 1.044 290 T CA 1.659 63.778 62.100 0.031 0.000 1.139 290 T CB -0.238 68.643 68.868 0.023 0.000 0.867 290 T HN 0.353 nan 8.240 nan 0.000 0.454 291 R N 0.623 121.149 120.500 0.044 0.000 2.070 291 R HA -0.118 4.219 4.340 -0.005 0.000 0.233 291 R C 2.493 178.850 176.300 0.095 0.000 1.137 291 R CA 1.829 57.967 56.100 0.063 0.000 0.945 291 R CB -0.570 29.762 30.300 0.052 0.000 0.845 291 R HN 0.350 nan 8.270 nan 0.000 0.430 292 T N 0.565 115.170 114.554 0.085 0.000 2.674 292 T HA -0.122 4.225 4.350 -0.005 0.000 0.265 292 T C 1.934 176.680 174.700 0.077 0.000 1.039 292 T CA 1.578 63.735 62.100 0.094 0.000 1.150 292 T CB -0.359 68.557 68.868 0.079 0.000 0.864 292 T HN 0.033 nan 8.240 nan 0.000 0.427 293 V N 2.688 122.637 119.914 0.058 0.000 2.287 293 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 293 V C 2.453 178.573 176.094 0.044 0.000 1.053 293 V CA 1.801 64.128 62.300 0.044 0.000 1.027 293 V CB -0.807 31.039 31.823 0.037 0.000 0.646 293 V HN 0.419 nan 8.190 nan 0.000 0.447 294 N N 0.046 118.781 118.700 0.057 0.000 2.149 294 N HA -0.163 4.573 4.740 -0.005 0.000 0.188 294 N C 2.024 177.591 175.510 0.094 0.000 1.019 294 N CA 1.961 55.051 53.050 0.067 0.000 0.857 294 N CB -0.739 37.791 38.487 0.072 0.000 0.997 294 N HN 0.601 nan 8.380 nan 0.000 0.426 295 T N -0.626 114.007 114.554 0.133 0.000 2.904 295 T HA 0.101 4.447 4.350 -0.005 0.000 0.267 295 T C 1.833 176.512 174.700 -0.036 0.000 1.059 295 T CA 1.169 63.359 62.100 0.150 0.000 1.137 295 T CB -0.202 68.850 68.868 0.307 0.000 0.879 295 T HN 0.191 nan 8.240 nan 0.000 0.467 296 A N 0.814 123.616 122.820 -0.029 0.000 1.877 296 A HA 0.055 4.372 4.320 -0.005 0.000 0.216 296 A C 2.595 180.115 177.584 -0.107 0.000 1.186 296 A CA 1.827 53.805 52.037 -0.098 0.000 0.620 296 A CB -1.080 17.898 19.000 -0.036 0.000 0.822 296 A HN 0.439 nan 8.150 nan 0.000 0.443 297 V N -0.023 119.864 119.914 -0.044 0.000 2.295 297 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 297 V C 3.081 179.142 176.094 -0.053 0.000 1.049 297 V CA 2.014 64.296 62.300 -0.031 0.000 1.024 297 V CB -1.345 30.479 31.823 0.001 0.000 0.648 297 V HN 0.620 nan 8.190 nan 0.000 0.447 298 A N -0.261 122.529 122.820 -0.050 0.000 1.908 298 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 298 A C 2.230 179.707 177.584 -0.177 0.000 1.181 298 A CA 1.991 53.983 52.037 -0.075 0.000 0.627 298 A CB -0.591 18.397 19.000 -0.020 0.000 0.818 298 A HN 0.519 nan 8.150 nan 0.000 0.445 299 L N -0.844 120.223 121.223 -0.260 0.000 2.046 299 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 299 L C 2.848 179.544 176.870 -0.290 0.000 1.077 299 L CA 1.815 56.432 54.840 -0.371 0.000 0.747 299 L CB -1.004 40.700 42.059 -0.592 0.000 0.896 299 L HN 0.378 nan 8.230 nan 0.000 0.432 300 T N 0.457 114.891 114.554 -0.200 0.000 2.643 300 T HA -0.170 4.177 4.350 -0.005 0.000 0.264 300 T C 1.957 176.631 174.700 -0.044 0.000 1.045 300 T CA 1.358 63.398 62.100 -0.101 0.000 1.155 300 T CB -0.406 68.461 68.868 -0.001 0.000 0.863 300 T HN 0.185 nan 8.240 nan 0.000 0.420 301 L N 1.108 122.321 121.223 -0.016 0.000 2.079 301 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 301 L C 2.890 179.718 176.870 -0.069 0.000 1.081 301 L CA 1.160 56.012 54.840 0.020 0.000 0.752 301 L CB -0.801 41.259 42.059 0.002 0.000 0.896 301 L HN 0.284 nan 8.230 nan 0.000 0.433 302 S N -0.577 115.034 115.700 -0.149 0.000 2.359 302 S HA -0.235 4.231 4.470 -0.005 0.000 0.224 302 S C 2.199 176.649 174.600 -0.249 0.000 1.035 302 S CA 1.663 59.742 58.200 -0.201 0.000 1.018 302 S CB -0.399 62.677 63.200 -0.207 0.000 0.876 302 S HN 0.526 nan 8.310 nan 0.000 0.448 303 C N 0.641 119.742 119.300 -0.332 0.000 2.403 303 C HA -0.019 4.437 4.460 -0.005 0.000 0.279 303 C C 1.474 176.119 174.990 -0.574 0.000 1.269 303 C CA 0.477 59.189 59.018 -0.510 0.000 1.774 303 C CB -1.724 25.499 27.740 -0.861 0.000 1.993 303 C HN 0.636 nan 8.230 nan 0.000 0.496 304 F N 0.439 120.371 119.950 -0.030 0.000 2.916 304 F HA 0.418 4.942 4.527 -0.004 0.000 0.294 304 F C 1.553 177.370 175.800 0.028 0.000 1.189 304 F CA 0.366 58.380 58.000 0.023 0.000 1.369 304 F CB -0.641 38.213 39.000 -0.243 0.000 0.961 304 F HN 0.324 nan 8.300 nan 0.000 0.508 305 G N -0.597 107.908 108.800 -0.490 0.000 2.254 305 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.225 305 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.225 305 G C 0.555 175.125 174.900 -0.549 0.000 1.003 305 G CA -0.087 44.395 45.100 -1.031 0.000 0.622 305 G HN 0.245 nan 8.290 nan 0.000 0.507 306 T N 2.908 117.296 114.554 -0.276 0.000 2.829 306 T HA 0.432 4.779 4.350 -0.005 0.000 0.293 306 T C 0.402 174.988 174.700 -0.190 0.000 0.970 306 T CA 0.708 62.706 62.100 -0.171 0.000 1.168 306 T CB 0.764 69.577 68.868 -0.092 0.000 0.911 306 T HN 0.446 nan 8.240 nan 0.000 0.535 307 K N 2.537 122.852 120.400 -0.143 0.000 2.156 307 K HA 0.418 4.735 4.320 -0.005 0.000 0.250 307 K C 1.189 177.757 176.600 -0.052 0.000 0.955 307 K CA -0.975 55.249 56.287 -0.105 0.000 0.855 307 K CB 1.699 34.146 32.500 -0.089 0.000 1.101 307 K HN 0.361 nan 8.250 nan 0.000 0.434 308 R N 1.144 121.626 120.500 -0.030 0.000 2.119 308 R HA -0.116 4.220 4.340 -0.005 0.000 0.222 308 R C 1.579 177.881 176.300 0.005 0.000 1.088 308 R CA 1.375 57.474 56.100 -0.001 0.000 0.984 308 R CB 0.143 30.454 30.300 0.019 0.000 0.884 308 R HN 0.719 nan 8.270 nan 0.000 0.447 309 E N 0.019 120.222 120.200 0.004 0.000 2.478 309 E HA 0.041 4.388 4.350 -0.005 0.000 0.198 309 E C 0.467 177.070 176.600 0.005 0.000 1.046 309 E CA 0.501 56.907 56.400 0.009 0.000 0.870 309 E CB 0.193 29.902 29.700 0.015 0.000 0.818 309 E HN 0.228 nan 8.360 nan 0.000 0.527 310 G N 0.259 109.057 108.800 -0.003 0.000 2.555 310 G HA2 -0.113 3.843 3.960 -0.005 0.000 0.686 310 G HA3 -0.113 3.843 3.960 -0.005 0.000 0.686 310 G C -1.471 173.431 174.900 0.004 0.000 1.275 310 G CA -0.415 44.685 45.100 -0.001 0.000 0.871 310 G HN 0.192 nan 8.290 nan 0.000 0.603 311 N N 0.356 119.063 118.700 0.011 0.000 2.329 311 N HA 0.669 5.406 4.740 -0.005 0.000 0.282 311 N C -1.025 174.521 175.510 0.059 0.000 1.198 311 N CA -0.502 52.548 53.050 -0.000 0.000 0.790 311 N CB 2.185 40.652 38.487 -0.033 0.000 1.579 311 N HN 1.041 nan 8.380 nan 0.000 0.475 312 H N -1.329 117.738 119.070 -0.006 0.000 3.038 312 H HA 0.360 4.912 4.556 -0.005 0.000 0.362 312 H C -1.319 174.076 175.328 0.110 0.000 1.167 312 H CA -0.674 55.392 56.048 0.031 0.000 1.197 312 H CB 1.434 31.147 29.762 -0.081 0.000 1.840 312 H HN 0.226 nan 8.280 nan 0.000 0.540 313 K N 4.108 124.640 120.400 0.220 0.000 2.383 313 K HA 0.176 4.493 4.320 -0.005 0.000 0.286 313 K C -2.100 174.600 176.600 0.166 0.000 1.051 313 K CA -1.104 55.257 56.287 0.123 0.000 0.974 313 K CB 0.567 33.146 32.500 0.131 0.000 0.968 313 K HN 0.431 nan 8.250 nan 0.000 0.475 314 P HA 0.008 nan 4.420 nan 0.000 0.274 314 P C -0.339 177.003 177.300 0.069 0.000 1.256 314 P CA 0.016 63.159 63.100 0.072 0.000 0.795 314 P CB 0.835 32.532 31.700 -0.005 0.000 1.038 315 E N -2.978 117.261 120.200 0.066 0.000 4.005 315 E HA -0.131 4.216 4.350 -0.005 0.000 0.349 315 E C -0.259 176.338 176.600 -0.004 0.000 0.635 315 E CA 1.369 57.784 56.400 0.025 0.000 1.238 315 E CB -2.002 27.702 29.700 0.007 0.000 1.698 315 E HN 0.545 nan 8.360 nan 0.000 0.418 316 T N 1.299 115.848 114.554 -0.008 0.000 2.837 316 T HA 0.291 4.638 4.350 -0.005 0.000 0.285 316 T C -0.311 174.265 174.700 -0.207 0.000 0.984 316 T CA -0.447 61.556 62.100 -0.161 0.000 1.049 316 T CB 1.704 70.398 68.868 -0.291 0.000 0.947 316 T HN -0.012 nan 8.240 nan 0.000 0.472 317 D N 2.251 122.502 120.400 -0.248 0.000 2.381 317 D HA 0.252 4.889 4.640 -0.005 0.000 0.235 317 D C -0.922 175.235 176.300 -0.239 0.000 1.068 317 D CA -0.383 53.532 54.000 -0.142 0.000 0.832 317 D CB 0.711 41.477 40.800 -0.056 0.000 1.101 317 D HN 0.379 nan 8.370 nan 0.000 0.515 318 Y N 3.256 123.543 120.300 -0.021 0.000 2.335 318 Y HA 0.532 5.079 4.550 -0.005 0.000 0.323 318 Y C 0.948 176.831 175.900 -0.027 0.000 1.224 318 Y CA -0.539 57.545 58.100 -0.026 0.000 1.241 318 Y CB 0.897 39.329 38.460 -0.047 0.000 1.235 318 Y HN 0.339 nan 8.280 nan 0.000 0.492 319 L N 0.000 121.293 121.223 0.117 0.000 2.949 319 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 319 L CA 0.000 54.876 54.840 0.059 0.000 0.813 319 L CB 0.000 42.088 42.059 0.049 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502