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 3l61_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP XXXXXXXXFI PTSMXPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.500 175.510 -0.017 0.000 1.280 10 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 10 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 11 L N 2.155 123.368 121.223 -0.016 0.000 2.257 11 L HA 0.752 5.098 4.340 0.011 0.000 0.290 11 L C 0.536 177.412 176.870 0.011 0.000 1.044 11 L CA -0.811 54.022 54.840 -0.011 0.000 0.810 11 L CB 1.513 43.560 42.059 -0.020 0.000 1.193 11 L HN 0.171 nan 8.230 nan 0.000 0.425 12 A N 5.841 128.680 122.820 0.031 0.000 2.450 12 A HA 0.486 4.812 4.320 0.011 0.000 0.255 12 A C -2.223 175.403 177.584 0.070 0.000 1.096 12 A CA -1.086 50.986 52.037 0.058 0.000 0.778 12 A CB -0.350 18.702 19.000 0.088 0.000 1.031 12 A HN 0.435 nan 8.150 nan 0.000 0.494 13 P HA 0.067 nan 4.420 nan 0.000 0.265 13 P C -0.241 177.065 177.300 0.010 0.000 1.187 13 P CA -0.187 62.925 63.100 0.020 0.000 0.766 13 P CB 0.308 32.013 31.700 0.008 0.000 0.820 14 L N 6.640 127.841 121.223 -0.038 0.000 2.562 14 L HA 0.192 4.539 4.340 0.011 0.000 0.271 14 L C -2.045 174.691 176.870 -0.223 0.000 1.167 14 L CA -1.310 53.437 54.840 -0.157 0.000 0.917 14 L CB -0.739 41.218 42.059 -0.171 0.000 1.187 14 L HN 0.315 nan 8.230 nan 0.000 0.482 15 P HA 0.131 nan 4.420 nan 0.000 0.269 15 P C -2.082 175.054 177.300 -0.273 0.000 1.209 15 P CA -0.979 61.958 63.100 -0.272 0.000 0.776 15 P CB -0.024 31.465 31.700 -0.351 0.000 0.876 16 P HA -0.207 nan 4.420 nan 0.000 0.219 16 P C 1.153 178.426 177.300 -0.046 0.000 1.146 16 P CA 1.649 64.717 63.100 -0.054 0.000 0.808 16 P CB -0.418 31.288 31.700 0.009 0.000 0.779 17 H N -1.218 117.782 119.070 -0.118 0.000 2.548 17 H HA 0.121 4.683 4.556 0.011 0.000 0.268 17 H C -0.002 175.282 175.328 -0.074 0.000 0.975 17 H CA 0.155 56.163 56.048 -0.066 0.000 1.195 17 H CB -0.714 29.039 29.762 -0.015 0.000 1.397 17 H HN -0.092 nan 8.280 nan 0.000 0.572 18 V N 5.529 125.072 119.914 -0.619 0.000 2.364 18 V HA 0.226 4.352 4.120 0.011 0.000 0.272 18 V C -2.066 173.837 176.094 -0.317 0.000 1.036 18 V CA -1.698 60.248 62.300 -0.590 0.000 0.880 18 V CB 1.487 32.560 31.823 -1.249 0.000 0.991 18 V HN 0.227 nan 8.190 nan 0.000 0.460 19 P HA 0.231 nan 4.420 nan 0.000 0.275 19 P C 0.314 177.529 177.300 -0.141 0.000 1.227 19 P CA -0.247 62.801 63.100 -0.086 0.000 0.781 19 P CB 1.452 33.160 31.700 0.014 0.000 0.906 20 E N 0.996 121.175 120.200 -0.035 0.000 2.160 20 E HA -0.234 4.122 4.350 0.011 0.000 0.195 20 E C 1.828 178.440 176.600 0.019 0.000 0.991 20 E CA 1.460 57.851 56.400 -0.015 0.000 0.810 20 E CB -0.759 28.955 29.700 0.024 0.000 0.742 20 E HN 0.627 nan 8.360 nan 0.000 0.466 21 H N -0.091 118.998 119.070 0.032 0.000 2.521 21 H HA -0.019 4.543 4.556 0.011 0.000 0.286 21 H C 1.427 176.808 175.328 0.088 0.000 1.034 21 H CA 0.802 56.882 56.048 0.052 0.000 1.278 21 H CB -0.238 29.549 29.762 0.040 0.000 1.386 21 H HN 0.219 nan 8.280 nan 0.000 0.567 22 L N 1.481 122.513 121.223 -0.319 0.000 2.592 22 L HA 0.164 4.511 4.340 0.011 0.000 0.227 22 L C 0.238 177.162 176.870 0.089 0.000 1.127 22 L CA -0.259 54.520 54.840 -0.101 0.000 0.884 22 L CB 0.537 42.549 42.059 -0.078 0.000 1.065 22 L HN -0.015 nan 8.230 nan 0.000 0.457 23 V N 0.565 120.528 119.914 0.081 0.000 2.530 23 V HA 0.125 4.252 4.120 0.011 0.000 0.282 23 V C -0.604 175.613 176.094 0.204 0.000 1.048 23 V CA 0.040 62.425 62.300 0.142 0.000 0.997 23 V CB 1.146 33.018 31.823 0.083 0.000 0.987 23 V HN 0.070 nan 8.190 nan 0.000 0.477 24 F N 3.474 123.438 119.950 0.024 0.000 2.730 24 F HA 0.397 4.931 4.527 0.012 0.000 0.335 24 F C 0.024 175.818 175.800 -0.011 0.000 1.212 24 F CA -0.680 57.326 58.000 0.010 0.000 1.016 24 F CB 1.570 40.575 39.000 0.007 0.000 1.290 24 F HN 0.507 nan 8.300 nan 0.000 0.495 25 D N 6.603 126.854 120.400 -0.248 0.000 2.801 25 D HA 0.015 4.661 4.640 0.011 0.000 0.232 25 D C -0.292 175.925 176.300 -0.138 0.000 1.128 25 D CA 0.311 54.210 54.000 -0.168 0.000 1.003 25 D CB -0.170 40.526 40.800 -0.173 0.000 1.110 25 D HN 0.249 nan 8.370 nan 0.000 0.477 26 F N 1.775 121.644 119.950 -0.136 0.000 2.456 26 F HA 0.093 4.626 4.527 0.011 0.000 0.358 26 F C 0.540 176.234 175.800 -0.176 0.000 1.095 26 F CA -0.543 57.389 58.000 -0.114 0.000 1.216 26 F CB 0.797 39.798 39.000 0.001 0.000 1.125 26 F HN -0.125 nan 8.300 nan 0.000 0.549 27 D N 7.261 127.196 120.400 -0.775 0.000 2.443 27 D HA 0.100 4.746 4.640 0.011 0.000 0.221 27 D C 0.928 176.698 176.300 -0.884 0.000 1.097 27 D CA -0.424 53.234 54.000 -0.570 0.000 0.865 27 D CB 0.918 41.516 40.800 -0.337 0.000 1.034 27 D HN 0.737 nan 8.370 nan 0.000 0.511 28 M N 2.024 121.271 119.600 -0.588 0.000 2.446 28 M HA -0.100 4.387 4.480 0.011 0.000 0.263 28 M C 0.186 176.246 176.300 -0.398 0.000 1.066 28 M CA 1.216 56.192 55.300 -0.540 0.000 1.087 28 M CB -0.150 32.339 32.600 -0.184 0.000 1.406 28 M HN 0.184 nan 8.290 nan 0.000 0.459 29 Y N 0.353 120.603 120.300 -0.083 0.000 2.497 29 Y HA 0.264 4.820 4.550 0.011 0.000 0.265 29 Y C 0.458 176.330 175.900 -0.048 0.000 1.111 29 Y CA -0.019 58.074 58.100 -0.011 0.000 1.288 29 Y CB 0.339 38.792 38.460 -0.011 0.000 1.082 29 Y HN 0.447 nan 8.280 nan 0.000 0.536 30 N N 0.272 118.945 118.700 -0.044 0.000 2.732 30 N HA 0.164 4.911 4.740 0.011 0.000 0.230 30 N C -3.279 172.102 175.510 -0.215 0.000 1.487 30 N CA -1.586 51.421 53.050 -0.071 0.000 0.765 30 N CB 0.768 39.237 38.487 -0.028 0.000 1.384 30 N HN -0.214 nan 8.380 nan 0.000 0.530 31 P HA 0.152 nan 4.420 nan 0.000 0.275 31 P C 0.588 177.778 177.300 -0.182 0.000 1.228 31 P CA -0.117 62.708 63.100 -0.459 0.000 0.786 31 P CB 1.326 32.718 31.700 -0.512 0.000 0.927 32 S N 1.423 117.031 115.700 -0.154 0.000 2.387 32 S HA -0.189 4.288 4.470 0.011 0.000 0.230 32 S C 1.469 176.069 174.600 0.001 0.000 1.035 32 S CA 1.711 59.875 58.200 -0.060 0.000 1.014 32 S CB -0.678 62.496 63.200 -0.043 0.000 0.836 32 S HN 0.602 nan 8.310 nan 0.000 0.466 33 N N 0.749 119.475 118.700 0.044 0.000 2.313 33 N HA 0.153 4.899 4.740 0.011 0.000 0.207 33 N C 0.998 176.564 175.510 0.094 0.000 1.141 33 N CA -0.111 52.985 53.050 0.077 0.000 0.830 33 N CB -0.211 38.343 38.487 0.112 0.000 1.008 33 N HN 0.167 nan 8.380 nan 0.000 0.481 34 L N 0.447 121.719 121.223 0.082 0.000 2.079 34 L HA -0.152 4.195 4.340 0.011 0.000 0.210 34 L C 2.145 179.073 176.870 0.097 0.000 1.081 34 L CA 1.803 56.716 54.840 0.121 0.000 0.752 34 L CB -1.015 41.108 42.059 0.107 0.000 0.896 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 S N -0.917 114.817 115.700 0.055 0.000 2.440 35 S HA -0.119 4.357 4.470 0.011 0.000 0.238 35 S C 1.922 176.533 174.600 0.017 0.000 1.010 35 S CA 0.765 58.979 58.200 0.025 0.000 0.972 35 S CB -0.866 62.346 63.200 0.019 0.000 0.774 35 S HN 0.479 nan 8.310 nan 0.000 0.501 36 A N 1.101 123.952 122.820 0.051 0.000 2.238 36 A HA 0.561 4.887 4.320 0.011 0.000 0.208 36 A C 1.188 178.822 177.584 0.083 0.000 1.177 36 A CA 0.361 52.435 52.037 0.061 0.000 0.804 36 A CB -0.958 18.089 19.000 0.078 0.000 0.823 36 A HN 1.646 nan 8.150 nan 0.000 0.482 37 G N -2.329 106.524 108.800 0.089 0.000 2.742 37 G HA2 0.075 4.041 3.960 0.011 0.000 0.686 37 G HA3 0.075 4.041 3.960 0.011 0.000 0.686 37 G C 0.371 175.499 174.900 0.380 0.000 1.220 37 G CA -0.178 45.057 45.100 0.224 0.000 0.783 37 G HN 0.874 nan 8.290 nan 0.000 0.646 38 V N 1.660 121.955 119.914 0.635 0.000 2.379 38 V HA -0.115 4.011 4.120 0.011 0.000 0.245 38 V C 2.672 178.990 176.094 0.374 0.000 1.044 38 V CA 3.249 65.833 62.300 0.474 0.000 1.036 38 V CB -0.290 31.804 31.823 0.451 0.000 0.664 38 V HN 0.810 nan 8.190 nan 0.000 0.453 39 Q N 0.138 120.034 119.800 0.161 0.000 2.096 39 Q HA -0.237 4.110 4.340 0.011 0.000 0.204 39 Q C 2.071 178.167 176.000 0.161 0.000 0.982 39 Q CA 2.322 58.161 55.803 0.060 0.000 0.850 39 Q CB -0.326 28.346 28.738 -0.111 0.000 0.901 39 Q HN 0.701 nan 8.270 nan 0.000 0.422 40 E N 0.158 120.459 120.200 0.169 0.000 2.110 40 E HA -0.144 4.212 4.350 0.011 0.000 0.193 40 E C 1.834 178.555 176.600 0.201 0.000 0.988 40 E CA 1.219 57.710 56.400 0.151 0.000 0.804 40 E CB -0.354 29.429 29.700 0.137 0.000 0.745 40 E HN 0.416 nan 8.360 nan 0.000 0.458 41 A N -0.099 122.886 122.820 0.276 0.000 1.902 41 A HA -0.168 4.159 4.320 0.011 0.000 0.217 41 A C 1.723 179.529 177.584 0.369 0.000 1.181 41 A CA 1.287 53.500 52.037 0.293 0.000 0.623 41 A CB -0.910 18.265 19.000 0.292 0.000 0.818 41 A HN 0.366 nan 8.150 nan 0.000 0.443 42 W N -0.463 120.964 121.300 0.213 0.000 2.436 42 W HA 0.180 4.847 4.660 0.012 0.000 0.284 42 W C 2.562 179.039 176.519 -0.070 0.000 1.225 42 W CA 0.888 58.297 57.345 0.106 0.000 1.271 42 W CB -0.229 29.266 29.460 0.058 0.000 1.114 42 W HN 0.348 nan 8.180 nan 0.000 0.559 43 A N 0.447 123.380 122.820 0.189 0.000 2.172 43 A HA -0.083 4.244 4.320 0.011 0.000 0.216 43 A C 1.978 179.566 177.584 0.006 0.000 1.154 43 A CA 1.590 53.660 52.037 0.055 0.000 0.701 43 A CB -1.182 17.839 19.000 0.036 0.000 0.789 43 A HN 0.258 nan 8.150 nan 0.000 0.465 44 V N -2.264 117.678 119.914 0.048 0.000 2.720 44 V HA -0.164 3.962 4.120 0.011 0.000 0.256 44 V C 1.911 177.928 176.094 -0.127 0.000 1.082 44 V CA 1.862 64.188 62.300 0.043 0.000 1.101 44 V CB -0.911 31.023 31.823 0.186 0.000 0.693 44 V HN 0.456 nan 8.190 nan 0.000 0.479 45 L N -0.263 120.800 121.223 -0.267 0.000 2.456 45 L HA -0.015 4.331 4.340 0.011 0.000 0.224 45 L C 2.427 179.095 176.870 -0.336 0.000 1.148 45 L CA 1.231 55.779 54.840 -0.486 0.000 0.825 45 L CB -0.405 41.343 42.059 -0.517 0.000 0.937 45 L HN 0.433 nan 8.230 nan 0.000 0.450 46 Q N -0.718 118.962 119.800 -0.200 0.000 2.179 46 Q HA 0.136 4.483 4.340 0.011 0.000 0.213 46 Q C -0.138 175.795 176.000 -0.111 0.000 0.833 46 Q CA -0.190 55.527 55.803 -0.144 0.000 0.990 46 Q CB 0.674 29.350 28.738 -0.104 0.000 1.132 46 Q HN 0.447 nan 8.270 nan 0.000 0.493 47 E N 0.618 120.750 120.200 -0.113 0.000 2.404 47 E HA -0.024 4.333 4.350 0.011 0.000 0.261 47 E C 0.909 177.467 176.600 -0.069 0.000 1.074 47 E CA 0.275 56.636 56.400 -0.066 0.000 0.917 47 E CB 0.838 30.523 29.700 -0.025 0.000 0.965 47 E HN 0.187 nan 8.360 nan 0.000 0.433 48 S N 2.069 117.746 115.700 -0.039 0.000 2.419 48 S HA -0.211 4.266 4.470 0.011 0.000 0.235 48 S C 1.254 175.839 174.600 -0.025 0.000 1.019 48 S CA 1.392 59.572 58.200 -0.033 0.000 0.982 48 S CB -0.234 62.955 63.200 -0.019 0.000 0.789 48 S HN 0.682 nan 8.310 nan 0.000 0.490 49 N N 1.282 119.975 118.700 -0.011 0.000 2.383 49 N HA 0.037 4.784 4.740 0.011 0.000 0.192 49 N C -0.337 175.174 175.510 0.002 0.000 1.141 49 N CA 0.002 53.061 53.050 0.014 0.000 0.851 49 N CB 0.004 38.520 38.487 0.048 0.000 0.976 49 N HN 0.356 nan 8.380 nan 0.000 0.465 50 V N 2.105 121.974 119.914 -0.074 0.000 2.370 50 V HA 0.375 4.501 4.120 0.011 0.000 0.283 50 V C -2.036 173.988 176.094 -0.116 0.000 1.023 50 V CA -1.603 60.599 62.300 -0.163 0.000 0.857 50 V CB 1.385 32.956 31.823 -0.421 0.000 0.985 50 V HN 0.026 nan 8.190 nan 0.000 0.443 51 P HA 0.149 nan 4.420 nan 0.000 0.271 51 P C 0.327 177.585 177.300 -0.070 0.000 1.244 51 P CA -0.227 62.855 63.100 -0.030 0.000 0.793 51 P CB 0.679 32.398 31.700 0.033 0.000 0.984 52 D N -0.643 119.715 120.400 -0.069 0.000 2.219 52 D HA -0.026 4.621 4.640 0.011 0.000 0.205 52 D C 0.330 176.584 176.300 -0.078 0.000 0.970 52 D CA 1.367 55.304 54.000 -0.104 0.000 0.851 52 D CB -0.122 40.587 40.800 -0.152 0.000 0.943 52 D HN 0.053 nan 8.370 nan 0.000 0.488 53 L N 0.478 121.690 121.223 -0.019 0.000 2.482 53 L HA 0.350 4.697 4.340 0.011 0.000 0.269 53 L C -0.904 176.081 176.870 0.192 0.000 0.967 53 L CA -0.971 53.913 54.840 0.074 0.000 0.851 53 L CB 1.837 43.914 42.059 0.030 0.000 1.242 53 L HN -0.159 nan 8.230 nan 0.000 0.404 54 V N 1.554 121.626 119.914 0.264 0.000 3.046 54 V HA 0.683 4.810 4.120 0.011 0.000 0.316 54 V C -1.260 175.091 176.094 0.429 0.000 1.104 54 V CA -0.752 61.725 62.300 0.296 0.000 1.006 54 V CB 2.109 34.008 31.823 0.126 0.000 1.058 54 V HN 0.929 nan 8.190 nan 0.000 0.440 55 W N 2.098 123.411 121.300 0.022 0.000 2.475 55 W HA 0.630 5.297 4.660 0.011 0.000 0.317 55 W C -0.768 175.626 176.519 -0.208 0.000 1.046 55 W CA -0.222 56.945 57.345 -0.297 0.000 1.215 55 W CB 1.934 31.015 29.460 -0.632 0.000 1.335 55 W HN 0.863 nan 8.180 nan 0.000 0.471 56 T N 5.236 119.337 114.554 -0.756 0.000 2.829 56 T HA 0.354 4.710 4.350 0.011 0.000 0.282 56 T C 1.020 175.269 174.700 -0.751 0.000 0.990 56 T CA -0.408 61.356 62.100 -0.559 0.000 1.028 56 T CB 1.064 69.660 68.868 -0.453 0.000 0.951 56 T HN 0.620 nan 8.240 nan 0.000 0.460 57 R N 2.027 122.373 120.500 -0.257 0.000 2.310 57 R HA 0.182 4.529 4.340 0.011 0.000 0.202 57 R C 0.609 176.838 176.300 -0.118 0.000 0.933 57 R CA -0.176 55.870 56.100 -0.090 0.000 1.054 57 R CB -0.303 30.025 30.300 0.047 0.000 0.985 57 R HN 0.547 nan 8.270 nan 0.000 0.489 58 C N 1.319 120.515 119.300 -0.173 0.000 2.656 58 C HA 0.094 4.560 4.460 0.011 0.000 0.391 58 C C 0.912 175.887 174.990 -0.025 0.000 1.300 58 C CA -0.424 58.538 59.018 -0.093 0.000 2.302 58 C CB -0.021 27.659 27.740 -0.101 0.000 2.655 58 C HN 0.681 nan 8.230 nan 0.000 0.656 59 N N 0.497 119.223 118.700 0.043 0.000 2.721 59 N HA -0.157 4.590 4.740 0.011 0.000 0.249 59 N C 0.732 176.300 175.510 0.096 0.000 1.072 59 N CA 0.917 54.031 53.050 0.107 0.000 0.710 59 N CB -1.163 37.454 38.487 0.217 0.000 0.993 59 N HN 1.368 nan 8.380 nan 0.000 0.547 60 G N -1.947 106.882 108.800 0.049 0.000 2.217 60 G HA2 0.110 4.076 3.960 0.011 0.000 0.246 60 G HA3 0.110 4.076 3.960 0.011 0.000 0.246 60 G C 0.530 175.460 174.900 0.050 0.000 0.990 60 G CA 0.297 45.431 45.100 0.056 0.000 0.627 60 G HN 1.605 nan 8.290 nan 0.000 0.522 61 G N -0.711 108.043 108.800 -0.076 0.000 3.209 61 G HA2 0.583 4.550 3.960 0.011 0.000 0.686 61 G HA3 0.583 4.550 3.960 0.011 0.000 0.686 61 G C -0.568 173.858 174.900 -0.790 0.000 1.065 61 G CA 0.578 45.440 45.100 -0.397 0.000 0.812 61 G HN 2.810 nan 8.290 nan 0.000 0.573 62 H N -1.618 116.457 119.070 -1.659 0.000 3.024 62 H HA 0.648 5.210 4.556 0.011 0.000 0.324 62 H C -0.609 174.043 175.328 -1.127 0.000 1.347 62 H CA -1.624 53.696 56.048 -1.214 0.000 1.182 62 H CB 0.178 29.702 29.762 -0.397 0.000 1.889 62 H HN 0.666 nan 8.280 nan 0.000 0.528 63 W N 1.179 122.387 121.300 -0.153 0.000 2.184 63 W HA 0.557 5.223 4.660 0.011 0.000 0.338 63 W C -0.238 176.350 176.519 0.115 0.000 1.257 63 W CA -0.475 56.919 57.345 0.083 0.000 1.243 63 W CB 0.698 30.320 29.460 0.271 0.000 1.122 63 W HN 0.433 nan 8.180 nan 0.000 0.585 64 I N 2.645 123.420 120.570 0.342 0.000 2.478 64 I HA 0.388 4.565 4.170 0.011 0.000 0.287 64 I C -0.188 176.022 176.117 0.157 0.000 1.042 64 I CA -1.186 60.242 61.300 0.213 0.000 1.067 64 I CB 1.381 39.430 38.000 0.083 0.000 1.233 64 I HN 0.442 nan 8.210 nan 0.000 0.431 65 A N 3.334 126.216 122.820 0.102 0.000 2.362 65 A HA 0.501 4.827 4.320 0.011 0.000 0.276 65 A C 0.938 178.512 177.584 -0.016 0.000 1.153 65 A CA -0.099 51.957 52.037 0.032 0.000 0.813 65 A CB 0.224 19.225 19.000 0.001 0.000 1.081 65 A HN 0.865 nan 8.150 nan 0.000 0.507 66 T N -0.271 114.247 114.554 -0.061 0.000 3.023 66 T HA 0.250 4.607 4.350 0.011 0.000 0.253 66 T C 0.605 175.248 174.700 -0.095 0.000 1.038 66 T CA -0.075 61.966 62.100 -0.099 0.000 0.962 66 T CB 0.095 68.865 68.868 -0.164 0.000 1.018 66 T HN 0.517 nan 8.240 nan 0.000 0.521 67 R N 0.315 120.758 120.500 -0.095 0.000 2.670 67 R HA 0.588 4.934 4.340 0.011 0.000 0.289 67 R C 1.478 177.724 176.300 -0.090 0.000 0.965 67 R CA -0.296 55.744 56.100 -0.100 0.000 0.899 67 R CB 1.251 31.477 30.300 -0.123 0.000 1.173 67 R HN 0.220 nan 8.270 nan 0.000 0.456 68 G N 1.105 109.856 108.800 -0.081 0.000 2.469 68 G HA2 -0.336 3.630 3.960 0.011 0.000 0.220 68 G HA3 -0.336 3.630 3.960 0.011 0.000 0.220 68 G C 1.057 175.907 174.900 -0.084 0.000 1.136 68 G CA 0.801 45.857 45.100 -0.075 0.000 0.759 68 G HN 0.642 nan 8.290 nan 0.000 0.562 69 Q N -0.639 119.104 119.800 -0.096 0.000 2.061 69 Q HA -0.101 4.246 4.340 0.011 0.000 0.204 69 Q C 2.479 178.423 176.000 -0.094 0.000 0.984 69 Q CA 1.226 56.974 55.803 -0.093 0.000 0.846 69 Q CB -0.152 28.520 28.738 -0.111 0.000 0.902 69 Q HN 0.424 nan 8.270 nan 0.000 0.421 70 L N 0.150 121.279 121.223 -0.158 0.000 2.131 70 L HA -0.081 4.265 4.340 0.011 0.000 0.206 70 L C 2.161 179.034 176.870 0.004 0.000 1.087 70 L CA 1.057 55.826 54.840 -0.118 0.000 0.767 70 L CB -0.328 41.595 42.059 -0.228 0.000 0.917 70 L HN 0.263 nan 8.230 nan 0.000 0.441 71 I N -0.817 119.723 120.570 -0.049 0.000 2.163 71 I HA -0.335 3.841 4.170 0.011 0.000 0.243 71 I C 2.623 178.756 176.117 0.027 0.000 1.085 71 I CA 1.293 62.559 61.300 -0.057 0.000 1.347 71 I CB -0.269 37.738 38.000 0.011 0.000 1.044 71 I HN 0.193 nan 8.210 nan 0.000 0.408 72 R N 0.566 121.086 120.500 0.032 0.000 2.073 72 R HA -0.170 4.177 4.340 0.011 0.000 0.234 72 R C 2.240 178.671 176.300 0.218 0.000 1.134 72 R CA 1.505 57.633 56.100 0.046 0.000 0.952 72 R CB -0.340 29.817 30.300 -0.238 0.000 0.850 72 R HN 0.418 nan 8.270 nan 0.000 0.433 73 E N 0.297 120.598 120.200 0.167 0.000 2.085 73 E HA -0.196 4.160 4.350 0.011 0.000 0.194 73 E C 2.029 178.744 176.600 0.192 0.000 0.994 73 E CA 1.224 57.783 56.400 0.264 0.000 0.801 73 E CB -0.090 29.843 29.700 0.388 0.000 0.743 73 E HN 0.390 nan 8.360 nan 0.000 0.453 74 A N 0.448 123.215 122.820 -0.089 0.000 1.898 74 A HA -0.162 4.164 4.320 0.011 0.000 0.216 74 A C 1.774 179.184 177.584 -0.291 0.000 1.181 74 A CA 1.040 52.666 52.037 -0.685 0.000 0.620 74 A CB -0.661 17.456 19.000 -1.472 0.000 0.819 74 A HN 0.236 nan 8.150 nan 0.000 0.442 75 Y N 0.661 120.961 120.300 -0.000 0.000 2.274 75 Y HA -0.150 4.406 4.550 0.011 0.000 0.290 75 Y C 2.348 178.364 175.900 0.194 0.000 1.145 75 Y CA 1.468 59.646 58.100 0.130 0.000 1.203 75 Y CB -0.388 38.182 38.460 0.183 0.000 0.984 75 Y HN 0.486 nan 8.280 nan 0.000 0.533 76 E N -0.876 119.539 120.200 0.359 0.000 2.152 76 E HA -0.140 4.216 4.350 0.011 0.000 0.192 76 E C 0.460 177.241 176.600 0.301 0.000 0.983 76 E CA 0.894 57.468 56.400 0.290 0.000 0.818 76 E CB 0.013 29.878 29.700 0.275 0.000 0.758 76 E HN 0.160 nan 8.360 nan 0.000 0.467 77 D N 0.246 120.820 120.400 0.289 0.000 2.741 77 D HA -0.020 4.627 4.640 0.011 0.000 0.233 77 D C 0.517 176.928 176.300 0.184 0.000 1.160 77 D CA -0.402 53.728 54.000 0.217 0.000 1.003 77 D CB -0.203 40.806 40.800 0.348 0.000 1.064 77 D HN 0.209 nan 8.370 nan 0.000 0.503 78 Y N 0.694 121.080 120.300 0.144 0.000 2.421 78 Y HA 0.015 4.572 4.550 0.010 0.000 0.292 78 Y C 1.769 177.677 175.900 0.013 0.000 1.136 78 Y CA 0.623 58.797 58.100 0.123 0.000 1.255 78 Y CB -0.298 38.231 38.460 0.114 0.000 0.991 78 Y HN 0.026 nan 8.280 nan 0.000 0.552 79 R N -0.240 119.794 120.500 -0.778 0.000 2.092 79 R HA -0.098 4.248 4.340 0.011 0.000 0.231 79 R C 1.523 177.487 176.300 -0.561 0.000 1.119 79 R CA 1.945 57.643 56.100 -0.670 0.000 0.970 79 R CB -0.497 29.313 30.300 -0.817 0.000 0.864 79 R HN 0.572 nan 8.270 nan 0.000 0.440 80 H N -1.706 117.079 119.070 -0.475 0.000 2.486 80 H HA 0.105 4.667 4.556 0.010 0.000 0.287 80 H C -0.187 174.724 175.328 -0.694 0.000 1.010 80 H CA 0.301 55.914 56.048 -0.725 0.000 1.324 80 H CB 0.433 29.425 29.762 -1.284 0.000 1.446 80 H HN -0.036 nan 8.280 nan 0.000 0.537 81 F N 1.083 121.010 119.950 -0.038 0.000 2.307 81 F HA 0.280 4.813 4.527 0.011 0.000 0.369 81 F C 0.220 176.039 175.800 0.031 0.000 1.076 81 F CA -0.685 57.299 58.000 -0.026 0.000 1.149 81 F CB 1.173 40.119 39.000 -0.090 0.000 1.410 81 F HN -0.103 nan 8.300 nan 0.000 0.481 82 S N 0.896 116.681 115.700 0.142 0.000 2.584 82 S HA 0.238 4.714 4.470 0.011 0.000 0.273 82 S C 1.084 175.736 174.600 0.087 0.000 1.311 82 S CA -0.468 57.803 58.200 0.119 0.000 1.034 82 S CB 1.058 64.297 63.200 0.065 0.000 0.939 82 S HN 0.499 nan 8.310 nan 0.000 0.513 83 S N 2.781 118.515 115.700 0.056 0.000 2.631 83 S HA 0.063 4.539 4.470 0.011 0.000 0.217 83 S C 1.532 176.085 174.600 -0.078 0.000 0.958 83 S CA -0.164 57.993 58.200 -0.071 0.000 0.920 83 S CB -0.187 62.874 63.200 -0.232 0.000 0.776 83 S HN 0.842 nan 8.310 nan 0.000 0.517 84 E N 0.268 120.459 120.200 -0.015 0.000 2.118 84 E HA -0.180 4.176 4.350 0.011 0.000 0.195 84 E C 0.126 176.700 176.600 -0.043 0.000 0.992 84 E CA 0.754 57.145 56.400 -0.014 0.000 0.804 84 E CB 0.087 29.795 29.700 0.014 0.000 0.741 84 E HN 0.377 nan 8.360 nan 0.000 0.458 85 C N 1.701 120.973 119.300 -0.047 0.000 2.492 85 C HA 0.380 4.847 4.460 0.011 0.000 0.284 85 C C -2.024 172.887 174.990 -0.131 0.000 1.082 85 C CA -1.597 57.383 59.018 -0.063 0.000 1.555 85 C CB 0.738 28.480 27.740 0.002 0.000 1.798 85 C HN 0.267 nan 8.230 nan 0.000 0.413 86 P HA 0.198 nan 4.420 nan 0.000 0.255 86 P C -0.338 176.648 177.300 -0.523 0.000 1.248 86 P CA 0.399 63.202 63.100 -0.495 0.000 0.807 86 P CB 0.059 31.295 31.700 -0.774 0.000 1.150 87 F N -0.533 119.433 119.950 0.027 0.000 2.578 87 F HA 0.405 4.938 4.527 0.010 0.000 0.311 87 F C 0.280 176.087 175.800 0.011 0.000 1.094 87 F CA -1.730 56.287 58.000 0.029 0.000 0.923 87 F CB 0.835 39.854 39.000 0.032 0.000 1.230 87 F HN -0.404 nan 8.300 nan 0.000 0.450 88 I N 4.579 125.266 120.570 0.194 0.000 2.365 88 I HA 0.435 4.612 4.170 0.011 0.000 0.291 88 I C -2.093 174.170 176.117 0.243 0.000 1.004 88 I CA -1.762 59.583 61.300 0.076 0.000 1.311 88 I CB 0.644 38.509 38.000 -0.225 0.000 1.401 88 I HN 0.364 nan 8.210 nan 0.000 0.491 99 I N 4.563 125.250 120.570 0.194 0.000 2.441 99 I HA 0.422 4.599 4.170 0.011 0.000 0.295 99 I C -1.988 174.119 176.117 -0.016 0.000 0.994 99 I CA -1.777 59.506 61.300 -0.029 0.000 1.144 99 I CB 2.704 40.526 38.000 -0.296 0.000 1.314 99 I HN 0.274 nan 8.210 nan 0.000 0.445 100 P HA 0.169 nan 4.420 nan 0.000 0.262 100 P C 0.861 178.265 177.300 0.172 0.000 1.651 100 P CA -0.119 63.005 63.100 0.040 0.000 1.119 100 P CB 0.304 32.042 31.700 0.062 0.000 1.552 101 T N -0.533 114.112 114.554 0.152 0.000 2.620 101 T HA -0.141 4.215 4.350 0.011 0.000 0.267 101 T C 1.444 176.134 174.700 -0.015 0.000 1.044 101 T CA 1.956 64.112 62.100 0.092 0.000 1.161 101 T CB -0.706 68.221 68.868 0.098 0.000 0.862 101 T HN 0.160 nan 8.240 nan 0.000 0.438 102 S N 1.570 117.289 115.700 0.031 0.000 2.679 102 S HA 0.361 4.838 4.470 0.011 0.000 0.233 102 S C 0.413 175.048 174.600 0.059 0.000 0.951 102 S CA -0.366 57.827 58.200 -0.012 0.000 0.973 102 S CB -0.417 62.776 63.200 -0.011 0.000 0.778 102 S HN 0.552 nan 8.310 nan 0.000 0.477 106 P HA -0.111 nan 4.420 nan 0.000 0.217 106 P C 1.158 178.427 177.300 -0.053 0.000 1.150 106 P CA 1.355 64.426 63.100 -0.048 0.000 0.832 106 P CB 0.335 32.015 31.700 -0.033 0.000 0.787 107 E N 0.187 120.381 120.200 -0.010 0.000 2.046 107 E HA -0.187 4.169 4.350 0.011 0.000 0.190 107 E C 2.350 179.013 176.600 0.104 0.000 0.982 107 E CA 0.699 57.112 56.400 0.021 0.000 0.800 107 E CB -0.376 29.418 29.700 0.157 0.000 0.756 107 E HN 0.343 nan 8.360 nan 0.000 0.449 108 Q N 1.485 121.345 119.800 0.100 0.000 2.096 108 Q HA -0.246 4.100 4.340 0.011 0.000 0.208 108 Q C 2.159 178.165 176.000 0.009 0.000 0.993 108 Q CA 1.669 57.513 55.803 0.068 0.000 0.862 108 Q CB -0.043 28.647 28.738 -0.081 0.000 0.915 108 Q HN 0.130 nan 8.270 nan 0.000 0.416 109 R N -0.236 120.229 120.500 -0.059 0.000 2.081 109 R HA -0.160 4.187 4.340 0.011 0.000 0.235 109 R C 2.512 178.770 176.300 -0.070 0.000 1.131 109 R CA 1.943 57.998 56.100 -0.075 0.000 0.960 109 R CB -0.153 30.094 30.300 -0.088 0.000 0.856 109 R HN 0.489 nan 8.270 nan 0.000 0.436 110 Q N -0.565 119.165 119.800 -0.117 0.000 2.079 110 Q HA -0.123 4.223 4.340 0.011 0.000 0.200 110 Q C 1.833 177.720 176.000 -0.188 0.000 0.974 110 Q CA 1.392 57.075 55.803 -0.200 0.000 0.840 110 Q CB -0.081 28.455 28.738 -0.337 0.000 0.898 110 Q HN 0.243 nan 8.270 nan 0.000 0.430 111 F N 0.702 120.635 119.950 -0.027 0.000 2.171 111 F HA -0.122 4.411 4.527 0.010 0.000 0.300 111 F C 2.276 178.065 175.800 -0.019 0.000 1.090 111 F CA 1.158 59.149 58.000 -0.015 0.000 1.293 111 F CB -0.158 38.841 39.000 -0.002 0.000 1.013 111 F HN -0.041 nan 8.300 nan 0.000 0.486 112 R N -0.130 120.446 120.500 0.126 0.000 2.092 112 R HA -0.075 4.271 4.340 0.011 0.000 0.231 112 R C 2.443 178.757 176.300 0.024 0.000 1.119 112 R CA 1.085 57.216 56.100 0.052 0.000 0.970 112 R CB -0.770 29.527 30.300 -0.005 0.000 0.864 112 R HN 0.264 nan 8.270 nan 0.000 0.440 113 A N 1.372 124.192 122.820 -0.001 0.000 1.902 113 A HA -0.174 4.153 4.320 0.011 0.000 0.217 113 A C 2.082 179.665 177.584 -0.001 0.000 1.181 113 A CA 1.150 53.178 52.037 -0.015 0.000 0.623 113 A CB -0.459 18.517 19.000 -0.041 0.000 0.818 113 A HN 0.233 nan 8.150 nan 0.000 0.443 114 L N -0.272 120.957 121.223 0.011 0.000 2.017 114 L HA -0.030 4.317 4.340 0.011 0.000 0.208 114 L C 2.669 179.568 176.870 0.049 0.000 1.073 114 L CA 2.223 57.081 54.840 0.029 0.000 0.745 114 L CB -0.835 41.256 42.059 0.054 0.000 0.894 114 L HN 0.333 nan 8.230 nan 0.000 0.432 115 A N -0.593 122.269 122.820 0.070 0.000 1.933 115 A HA -0.216 4.111 4.320 0.011 0.000 0.218 115 A C 2.104 179.711 177.584 0.038 0.000 1.175 115 A CA 1.758 53.831 52.037 0.060 0.000 0.628 115 A CB -0.801 18.238 19.000 0.066 0.000 0.814 115 A HN 0.604 nan 8.150 nan 0.000 0.444 116 N N -0.135 118.582 118.700 0.029 0.000 2.289 116 N HA -0.147 4.599 4.740 0.011 0.000 0.184 116 N C 1.801 177.318 175.510 0.010 0.000 1.016 116 N CA 1.220 54.283 53.050 0.022 0.000 0.872 116 N CB -0.337 38.159 38.487 0.015 0.000 0.973 116 N HN 0.660 nan 8.380 nan 0.000 0.433 117 Q N -0.038 119.766 119.800 0.006 0.000 2.170 117 Q HA -0.087 4.259 4.340 0.011 0.000 0.203 117 Q C 1.954 177.953 176.000 -0.002 0.000 0.976 117 Q CA 1.336 57.137 55.803 -0.002 0.000 0.858 117 Q CB 0.195 28.931 28.738 -0.003 0.000 0.907 117 Q HN 0.399 nan 8.270 nan 0.000 0.433 118 V N -3.267 116.651 119.914 0.007 0.000 3.431 118 V HA 0.073 4.200 4.120 0.011 0.000 0.253 118 V C 1.472 177.566 176.094 -0.000 0.000 1.184 118 V CA 0.562 62.862 62.300 -0.001 0.000 1.104 118 V CB 0.626 32.451 31.823 0.004 0.000 0.799 118 V HN 0.195 nan 8.190 nan 0.000 0.462 119 V N -1.934 117.990 119.914 0.016 0.000 3.330 119 V HA 0.701 4.828 4.120 0.011 0.000 0.309 119 V C 1.086 177.209 176.094 0.049 0.000 1.481 119 V CA 0.111 62.426 62.300 0.025 0.000 1.068 119 V CB -0.668 31.174 31.823 0.031 0.000 0.935 119 V HN 0.438 nan 8.190 nan 0.000 0.453 120 G N -0.148 108.672 108.800 0.032 0.000 2.684 120 G HA2 0.283 4.250 3.960 0.011 0.000 0.255 120 G HA3 0.283 4.250 3.960 0.011 0.000 0.255 120 G C 0.543 175.418 174.900 -0.042 0.000 1.219 120 G CA 0.256 45.368 45.100 0.019 0.000 0.901 120 G HN 0.183 nan 8.290 nan 0.000 0.548 121 M N 1.077 120.570 119.600 -0.179 0.000 2.089 121 M HA -0.057 4.429 4.480 0.011 0.000 0.257 121 M C -0.198 176.045 176.300 -0.096 0.000 1.071 121 M CA 1.963 57.141 55.300 -0.202 0.000 1.096 121 M CB -0.980 31.420 32.600 -0.334 0.000 1.330 121 M HN 0.350 nan 8.290 nan 0.000 0.403 122 P HA -0.125 nan 4.420 nan 0.000 0.216 122 P C 1.738 179.017 177.300 -0.035 0.000 1.150 122 P CA 1.306 64.376 63.100 -0.050 0.000 0.837 122 P CB -0.119 31.554 31.700 -0.045 0.000 0.786 123 V N -0.577 119.318 119.914 -0.031 0.000 2.307 123 V HA -0.187 3.939 4.120 0.011 0.000 0.245 123 V C 2.450 178.535 176.094 -0.016 0.000 1.045 123 V CA 1.685 63.971 62.300 -0.023 0.000 1.024 123 V CB -1.205 30.606 31.823 -0.021 0.000 0.651 123 V HN -0.041 nan 8.190 nan 0.000 0.449 124 V N 0.268 120.176 119.914 -0.010 0.000 2.343 124 V HA -0.271 3.856 4.120 0.011 0.000 0.247 124 V C 2.299 178.396 176.094 0.004 0.000 1.051 124 V CA 2.222 64.525 62.300 0.006 0.000 1.036 124 V CB -0.744 31.096 31.823 0.027 0.000 0.654 124 V HN 0.548 nan 8.190 nan 0.000 0.451 125 D N 0.017 120.412 120.400 -0.008 0.000 2.144 125 D HA -0.153 4.493 4.640 0.011 0.000 0.199 125 D C 2.257 178.557 176.300 -0.001 0.000 0.984 125 D CA 1.213 55.211 54.000 -0.005 0.000 0.834 125 D CB -0.199 40.591 40.800 -0.017 0.000 0.955 125 D HN 0.440 nan 8.370 nan 0.000 0.465 126 K N -0.013 120.382 120.400 -0.008 0.000 2.148 126 K HA 0.029 4.355 4.320 0.011 0.000 0.204 126 K C 2.032 178.630 176.600 -0.003 0.000 1.050 126 K CA 0.463 56.746 56.287 -0.007 0.000 0.942 126 K CB 0.083 32.575 32.500 -0.014 0.000 0.724 126 K HN 0.156 nan 8.250 nan 0.000 0.446 127 L N 0.637 121.859 121.223 -0.003 0.000 2.509 127 L HA -0.022 4.325 4.340 0.011 0.000 0.222 127 L C 2.304 179.185 176.870 0.017 0.000 1.123 127 L CA 0.314 55.153 54.840 -0.001 0.000 0.856 127 L CB -0.165 41.886 42.059 -0.014 0.000 0.985 127 L HN 0.287 nan 8.230 nan 0.000 0.456 128 E N 1.173 121.389 120.200 0.027 0.000 2.086 128 E HA -0.326 4.031 4.350 0.011 0.000 0.200 128 E C 1.744 178.379 176.600 0.058 0.000 1.012 128 E CA 2.095 58.524 56.400 0.048 0.000 0.812 128 E CB 0.053 29.781 29.700 0.046 0.000 0.743 128 E HN 0.415 nan 8.360 nan 0.000 0.453 129 N N -0.384 118.342 118.700 0.044 0.000 2.244 129 N HA -0.120 4.626 4.740 0.011 0.000 0.183 129 N C 1.739 177.280 175.510 0.052 0.000 1.016 129 N CA 0.986 54.064 53.050 0.046 0.000 0.866 129 N CB 0.136 38.642 38.487 0.032 0.000 0.980 129 N HN 0.093 nan 8.380 nan 0.000 0.430 130 R N 0.361 120.886 120.500 0.040 0.000 2.092 130 R HA -0.024 4.323 4.340 0.011 0.000 0.231 130 R C 2.073 178.411 176.300 0.064 0.000 1.119 130 R CA 0.792 56.914 56.100 0.038 0.000 0.970 130 R CB -0.908 29.400 30.300 0.013 0.000 0.864 130 R HN 0.428 nan 8.270 nan 0.000 0.440 131 I N 1.177 121.793 120.570 0.078 0.000 2.226 131 I HA -0.265 3.912 4.170 0.011 0.000 0.245 131 I C 2.872 179.129 176.117 0.234 0.000 1.100 131 I CA 1.222 62.609 61.300 0.146 0.000 1.374 131 I CB -0.406 37.681 38.000 0.144 0.000 1.057 131 I HN 0.143 nan 8.210 nan 0.000 0.413 132 Q N 1.392 121.290 119.800 0.165 0.000 2.084 132 Q HA -0.235 4.111 4.340 0.011 0.000 0.202 132 Q C 1.944 178.022 176.000 0.130 0.000 0.978 132 Q CA 1.791 57.682 55.803 0.148 0.000 0.844 132 Q CB -0.015 28.783 28.738 0.100 0.000 0.898 132 Q HN 0.573 nan 8.270 nan 0.000 0.426 133 E N 0.228 120.490 120.200 0.104 0.000 2.110 133 E HA -0.183 4.173 4.350 0.011 0.000 0.193 133 E C 2.051 178.712 176.600 0.102 0.000 0.988 133 E CA 1.038 57.487 56.400 0.082 0.000 0.804 133 E CB -0.112 29.622 29.700 0.057 0.000 0.745 133 E HN 0.198 nan 8.360 nan 0.000 0.458 134 L N 0.889 122.196 121.223 0.139 0.000 2.027 134 L HA -0.081 4.265 4.340 0.011 0.000 0.206 134 L C 2.203 179.203 176.870 0.217 0.000 1.074 134 L CA 1.998 56.939 54.840 0.168 0.000 0.745 134 L CB -0.612 41.556 42.059 0.182 0.000 0.898 134 L HN 0.032 nan 8.230 nan 0.000 0.433 135 A N -1.007 121.989 122.820 0.293 0.000 1.908 135 A HA -0.256 4.071 4.320 0.011 0.000 0.218 135 A C 2.400 180.093 177.584 0.181 0.000 1.181 135 A CA 1.961 54.133 52.037 0.225 0.000 0.627 135 A CB -1.569 17.547 19.000 0.193 0.000 0.818 135 A HN 0.657 nan 8.150 nan 0.000 0.445 136 C N -1.253 118.119 119.300 0.119 0.000 2.413 136 C HA -0.084 4.383 4.460 0.011 0.000 0.276 136 C C 3.333 178.353 174.990 0.051 0.000 1.236 136 C CA 1.440 60.494 59.018 0.060 0.000 1.735 136 C CB -1.162 26.604 27.740 0.044 0.000 2.031 136 C HN 0.714 nan 8.230 nan 0.000 0.474 137 S N 0.215 115.955 115.700 0.066 0.000 2.359 137 S HA -0.140 4.337 4.470 0.011 0.000 0.224 137 S C 1.769 176.404 174.600 0.058 0.000 1.035 137 S CA 1.577 59.808 58.200 0.052 0.000 1.018 137 S CB -0.343 62.889 63.200 0.052 0.000 0.876 137 S HN 0.600 nan 8.310 nan 0.000 0.448 138 L N 0.612 121.886 121.223 0.086 0.000 2.017 138 L HA -0.069 4.277 4.340 0.011 0.000 0.208 138 L C 2.482 179.440 176.870 0.146 0.000 1.073 138 L CA 1.464 56.366 54.840 0.104 0.000 0.745 138 L CB -0.508 41.576 42.059 0.041 0.000 0.894 138 L HN 0.367 nan 8.230 nan 0.000 0.432 139 I N -0.345 120.309 120.570 0.140 0.000 2.226 139 I HA -0.283 3.894 4.170 0.011 0.000 0.245 139 I C 2.596 178.643 176.117 -0.117 0.000 1.100 139 I CA 1.158 62.421 61.300 -0.061 0.000 1.374 139 I CB -0.201 37.670 38.000 -0.216 0.000 1.057 139 I HN 0.263 nan 8.210 nan 0.000 0.413 140 E N 1.119 121.285 120.200 -0.057 0.000 2.110 140 E HA -0.219 4.137 4.350 0.011 0.000 0.193 140 E C 2.214 178.815 176.600 0.002 0.000 0.988 140 E CA 1.779 58.154 56.400 -0.042 0.000 0.804 140 E CB -0.211 29.476 29.700 -0.021 0.000 0.745 140 E HN 0.501 nan 8.360 nan 0.000 0.458 141 S N -0.532 115.185 115.700 0.028 0.000 2.399 141 S HA -0.114 4.363 4.470 0.011 0.000 0.231 141 S C 1.955 176.601 174.600 0.077 0.000 1.022 141 S CA 1.171 59.400 58.200 0.048 0.000 0.983 141 S CB -0.375 62.856 63.200 0.051 0.000 0.803 141 S HN 0.353 nan 8.310 nan 0.000 0.480 142 L N 0.343 121.626 121.223 0.099 0.000 2.298 142 L HA 0.251 4.598 4.340 0.011 0.000 0.209 142 L C 2.963 180.010 176.870 0.295 0.000 1.084 142 L CA 0.489 55.449 54.840 0.200 0.000 0.816 142 L CB -0.505 41.716 42.059 0.270 0.000 0.967 142 L HN 0.255 nan 8.230 nan 0.000 0.460 143 R N 1.114 121.699 120.500 0.141 0.000 2.133 143 R HA -0.197 4.149 4.340 0.011 0.000 0.245 143 R C -0.619 175.886 176.300 0.341 0.000 1.137 143 R CA 2.285 58.488 56.100 0.172 0.000 0.947 143 R CB -1.220 29.043 30.300 -0.061 0.000 0.865 143 R HN 0.247 nan 8.270 nan 0.000 0.437 144 P HA -0.072 nan 4.420 nan 0.000 0.233 144 P C 0.374 177.709 177.300 0.060 0.000 1.167 144 P CA 1.139 64.307 63.100 0.113 0.000 0.770 144 P CB -0.029 31.706 31.700 0.058 0.000 0.837 145 Q N -0.730 119.102 119.800 0.052 0.000 2.311 145 Q HA 0.109 4.455 4.340 0.011 0.000 0.203 145 Q C 1.554 177.368 176.000 -0.311 0.000 0.954 145 Q CA 0.790 56.545 55.803 -0.080 0.000 0.885 145 Q CB -0.457 28.258 28.738 -0.038 0.000 0.963 145 Q HN 0.239 nan 8.270 nan 0.000 0.471 146 G N 1.752 110.194 108.800 -0.596 0.000 2.166 146 G HA2 -0.326 3.641 3.960 0.011 0.000 0.260 146 G HA3 -0.326 3.641 3.960 0.011 0.000 0.260 146 G C -0.052 173.852 174.900 -1.660 0.000 0.986 146 G CA 0.914 45.191 45.100 -1.370 0.000 0.683 146 G HN 0.478 nan 8.290 nan 0.000 0.527 147 Q N -1.789 117.154 119.800 -1.428 0.000 2.647 147 Q HA 0.646 4.992 4.340 0.011 0.000 0.283 147 Q C -0.377 175.471 176.000 -0.254 0.000 0.943 147 Q CA -0.743 54.580 55.803 -0.800 0.000 0.813 147 Q CB 1.601 30.128 28.738 -0.352 0.000 1.477 147 Q HN 1.444 nan 8.270 nan 0.000 0.393 148 C N -0.320 119.041 119.300 0.101 0.000 3.292 148 C HA 0.672 5.138 4.460 0.011 0.000 0.338 148 C C -1.522 173.596 174.990 0.212 0.000 1.323 148 C CA -0.945 58.212 59.018 0.232 0.000 1.232 148 C CB 1.238 29.242 27.740 0.441 0.000 1.517 148 C HN 0.992 nan 8.230 nan 0.000 0.470 149 N N 0.731 119.525 118.700 0.156 0.000 2.437 149 N HA 0.254 5.001 4.740 0.011 0.000 0.243 149 N C 0.133 175.737 175.510 0.156 0.000 1.041 149 N CA -1.151 51.982 53.050 0.138 0.000 0.940 149 N CB 0.257 38.790 38.487 0.077 0.000 1.133 149 N HN 0.772 nan 8.380 nan 0.000 0.506 150 F N 3.489 123.468 119.950 0.048 0.000 2.126 150 F HA -0.188 4.345 4.527 0.010 0.000 0.299 150 F C 1.714 177.523 175.800 0.016 0.000 1.096 150 F CA 1.628 59.627 58.000 -0.002 0.000 1.255 150 F CB -0.266 38.607 39.000 -0.210 0.000 0.997 150 F HN 0.424 nan 8.300 nan 0.000 0.479 151 T N -0.356 114.207 114.554 0.016 0.000 2.708 151 T HA -0.237 4.120 4.350 0.011 0.000 0.266 151 T C 1.688 176.320 174.700 -0.115 0.000 1.037 151 T CA 1.783 63.847 62.100 -0.061 0.000 1.146 151 T CB -0.337 68.534 68.868 0.006 0.000 0.865 151 T HN 0.299 nan 8.240 nan 0.000 0.435 152 E N 0.938 121.104 120.200 -0.056 0.000 2.112 152 E HA -0.084 4.272 4.350 0.011 0.000 0.190 152 E C 1.523 178.091 176.600 -0.053 0.000 0.979 152 E CA 1.031 57.405 56.400 -0.043 0.000 0.814 152 E CB -0.103 29.593 29.700 -0.006 0.000 0.762 152 E HN 0.319 nan 8.360 nan 0.000 0.460 153 D N -1.489 118.884 120.400 -0.045 0.000 2.338 153 D HA -0.013 4.633 4.640 0.011 0.000 0.208 153 D C 0.954 177.247 176.300 -0.012 0.000 0.997 153 D CA 0.556 54.559 54.000 0.005 0.000 0.880 153 D CB 0.153 41.008 40.800 0.093 0.000 0.980 153 D HN 0.252 nan 8.370 nan 0.000 0.509 154 Y N 0.668 120.781 120.300 -0.312 0.000 2.678 154 Y HA 0.377 4.933 4.550 0.010 0.000 0.274 154 Y C 2.095 177.745 175.900 -0.416 0.000 1.114 154 Y CA 0.756 58.625 58.100 -0.384 0.000 1.274 154 Y CB -0.130 38.007 38.460 -0.539 0.000 1.438 154 Y HN -0.126 nan 8.280 nan 0.000 0.493 155 A N 0.756 123.294 122.820 -0.470 0.000 1.855 155 A HA -0.142 4.185 4.320 0.011 0.000 0.215 155 A C 2.007 179.532 177.584 -0.098 0.000 1.191 155 A CA 1.949 53.850 52.037 -0.228 0.000 0.613 155 A CB -0.722 18.148 19.000 -0.218 0.000 0.829 155 A HN 0.588 nan 8.150 nan 0.000 0.442 156 E N -0.679 119.454 120.200 -0.113 0.000 2.077 156 E HA -0.138 4.218 4.350 0.011 0.000 0.193 156 E C -0.626 175.939 176.600 -0.058 0.000 0.989 156 E CA 1.394 57.756 56.400 -0.064 0.000 0.800 156 E CB -0.834 28.832 29.700 -0.057 0.000 0.746 156 E HN 0.486 nan 8.360 nan 0.000 0.452 157 P HA -0.094 nan 4.420 nan 0.000 0.229 157 P C 0.904 178.180 177.300 -0.040 0.000 1.160 157 P CA 0.697 63.758 63.100 -0.064 0.000 0.777 157 P CB -0.033 31.620 31.700 -0.079 0.000 0.814 158 F N 1.993 121.788 119.950 -0.258 0.000 2.094 158 F HA 0.081 4.614 4.527 0.009 0.000 0.291 158 F C -1.002 174.741 175.800 -0.094 0.000 1.109 158 F CA 0.942 58.789 58.000 -0.256 0.000 1.221 158 F CB -1.566 37.159 39.000 -0.459 0.000 1.014 158 F HN -0.059 nan 8.300 nan 0.000 0.473 159 P HA -0.142 nan 4.420 nan 0.000 0.218 159 P C 1.965 179.198 177.300 -0.111 0.000 1.149 159 P CA 1.329 64.310 63.100 -0.198 0.000 0.817 159 P CB -0.164 31.512 31.700 -0.039 0.000 0.785 160 I N -0.341 120.189 120.570 -0.067 0.000 2.315 160 I HA -0.167 4.010 4.170 0.011 0.000 0.248 160 I C 2.225 178.349 176.117 0.012 0.000 1.117 160 I CA 1.492 62.783 61.300 -0.016 0.000 1.404 160 I CB -0.367 37.612 38.000 -0.035 0.000 1.071 160 I HN -0.251 nan 8.210 nan 0.000 0.419 161 R N -0.183 120.284 120.500 -0.054 0.000 2.115 161 R HA -0.082 4.265 4.340 0.011 0.000 0.230 161 R C 2.140 178.388 176.300 -0.087 0.000 1.111 161 R CA 1.205 57.273 56.100 -0.053 0.000 0.976 161 R CB -0.269 29.999 30.300 -0.054 0.000 0.870 161 R HN 0.304 nan 8.270 nan 0.000 0.445 162 I N 0.122 120.583 120.570 -0.182 0.000 2.226 162 I HA -0.272 3.904 4.170 0.011 0.000 0.245 162 I C 2.097 178.172 176.117 -0.071 0.000 1.100 162 I CA 1.306 62.492 61.300 -0.189 0.000 1.374 162 I CB -0.933 36.874 38.000 -0.322 0.000 1.057 162 I HN 0.077 nan 8.210 nan 0.000 0.413 163 F N 1.375 121.250 119.950 -0.125 0.000 2.171 163 F HA -0.249 4.284 4.527 0.010 0.000 0.300 163 F C 2.492 178.266 175.800 -0.043 0.000 1.090 163 F CA 1.501 59.457 58.000 -0.074 0.000 1.293 163 F CB -0.102 38.859 39.000 -0.065 0.000 1.013 163 F HN -0.055 nan 8.300 nan 0.000 0.486 164 M N -0.082 119.513 119.600 -0.007 0.000 2.159 164 M HA -0.165 4.322 4.480 0.011 0.000 0.263 164 M C 2.321 178.538 176.300 -0.138 0.000 1.063 164 M CA 1.390 56.655 55.300 -0.058 0.000 1.110 164 M CB -1.558 31.060 32.600 0.030 0.000 1.374 164 M HN 0.255 nan 8.290 nan 0.000 0.411 165 L N -0.357 120.792 121.223 -0.122 0.000 1.994 165 L HA -0.217 4.130 4.340 0.011 0.000 0.208 165 L C 2.534 179.307 176.870 -0.162 0.000 1.071 165 L CA 0.849 55.621 54.840 -0.113 0.000 0.745 165 L CB -0.856 41.152 42.059 -0.086 0.000 0.892 165 L HN 0.235 nan 8.230 nan 0.000 0.431 166 L N 0.225 121.313 121.223 -0.226 0.000 2.042 166 L HA -0.156 4.190 4.340 0.011 0.000 0.210 166 L C 2.249 178.927 176.870 -0.320 0.000 1.076 166 L CA 2.094 56.783 54.840 -0.251 0.000 0.749 166 L CB -0.455 41.441 42.059 -0.273 0.000 0.893 166 L HN 0.152 nan 8.230 nan 0.000 0.432 167 A N -1.267 121.250 122.820 -0.505 0.000 2.308 167 A HA 0.433 4.760 4.320 0.011 0.000 0.217 167 A C 1.484 178.934 177.584 -0.224 0.000 1.216 167 A CA 0.389 52.150 52.037 -0.461 0.000 0.864 167 A CB -0.806 17.684 19.000 -0.850 0.000 0.902 167 A HN 0.782 nan 8.150 nan 0.000 0.499 168 G N -0.187 108.511 108.800 -0.170 0.000 2.323 168 G HA2 -0.216 3.750 3.960 0.011 0.000 0.292 168 G HA3 -0.216 3.750 3.960 0.011 0.000 0.292 168 G C -0.128 174.744 174.900 -0.048 0.000 1.040 168 G CA 0.623 45.670 45.100 -0.088 0.000 0.942 168 G HN 0.483 nan 8.290 nan 0.000 0.506 169 L N 0.593 121.797 121.223 -0.033 0.000 2.331 169 L HA 0.603 4.950 4.340 0.011 0.000 0.275 169 L C -1.506 175.397 176.870 0.056 0.000 1.022 169 L CA -2.465 52.405 54.840 0.050 0.000 0.812 169 L CB 1.886 44.031 42.059 0.143 0.000 1.257 169 L HN 0.008 nan 8.230 nan 0.000 0.435 170 P HA 0.068 nan 4.420 nan 0.000 0.278 170 P C 0.087 177.425 177.300 0.064 0.000 1.238 170 P CA -0.361 62.775 63.100 0.060 0.000 0.794 170 P CB 1.180 32.917 31.700 0.062 0.000 0.955 171 E N 1.187 121.412 120.200 0.041 0.000 2.118 171 E HA -0.243 4.113 4.350 0.011 0.000 0.195 171 E C 1.050 177.673 176.600 0.040 0.000 0.992 171 E CA 1.415 57.836 56.400 0.035 0.000 0.804 171 E CB 0.077 29.791 29.700 0.023 0.000 0.741 171 E HN 0.434 nan 8.360 nan 0.000 0.458 172 E N 0.585 120.812 120.200 0.044 0.000 2.265 172 E HA -0.162 4.195 4.350 0.011 0.000 0.196 172 E C 1.210 177.842 176.600 0.054 0.000 0.996 172 E CA 1.202 57.627 56.400 0.042 0.000 0.832 172 E CB 0.030 29.754 29.700 0.040 0.000 0.756 172 E HN 0.270 nan 8.360 nan 0.000 0.491 173 D N -0.503 119.943 120.400 0.076 0.000 2.355 173 D HA 0.036 4.683 4.640 0.011 0.000 0.218 173 D C 1.536 177.848 176.300 0.020 0.000 1.004 173 D CA 0.188 54.236 54.000 0.080 0.000 0.880 173 D CB 0.049 40.950 40.800 0.168 0.000 0.911 173 D HN 0.217 nan 8.370 nan 0.000 0.528 174 I N 1.472 122.058 120.570 0.027 0.000 2.127 174 I HA -0.221 3.955 4.170 0.011 0.000 0.241 174 I C -0.574 175.542 176.117 -0.001 0.000 1.075 174 I CA 1.277 62.581 61.300 0.007 0.000 1.334 174 I CB -1.296 36.712 38.000 0.014 0.000 1.040 174 I HN 0.007 nan 8.210 nan 0.000 0.405 175 P HA -0.206 nan 4.420 nan 0.000 0.216 175 P C 1.457 178.798 177.300 0.068 0.000 1.150 175 P CA 1.682 64.805 63.100 0.038 0.000 0.837 175 P CB -0.099 31.622 31.700 0.035 0.000 0.786 176 H N -0.904 118.143 119.070 -0.039 0.000 2.363 176 H HA -0.039 4.523 4.556 0.011 0.000 0.301 176 H C 1.771 177.059 175.328 -0.068 0.000 1.074 176 H CA 1.077 57.099 56.048 -0.044 0.000 1.354 176 H CB -0.875 28.839 29.762 -0.081 0.000 1.397 176 H HN -0.123 nan 8.280 nan 0.000 0.516 177 L N 0.578 121.646 121.223 -0.258 0.000 2.056 177 L HA -0.032 4.314 4.340 0.011 0.000 0.207 177 L C 2.245 178.969 176.870 -0.243 0.000 1.078 177 L CA 1.797 56.419 54.840 -0.364 0.000 0.749 177 L CB -0.701 41.161 42.059 -0.329 0.000 0.901 177 L HN 0.146 nan 8.230 nan 0.000 0.433 178 K N -1.365 118.953 120.400 -0.137 0.000 2.103 178 K HA -0.276 4.050 4.320 0.011 0.000 0.207 178 K C 2.165 178.704 176.600 -0.102 0.000 1.048 178 K CA 1.778 58.004 56.287 -0.102 0.000 0.930 178 K CB -0.781 31.692 32.500 -0.046 0.000 0.716 178 K HN 0.428 nan 8.250 nan 0.000 0.444 179 Y N 0.669 120.867 120.300 -0.170 0.000 2.145 179 Y HA -0.159 4.398 4.550 0.011 0.000 0.286 179 Y C 1.608 177.391 175.900 -0.195 0.000 1.145 179 Y CA 1.875 59.884 58.100 -0.153 0.000 1.148 179 Y CB -0.121 38.270 38.460 -0.115 0.000 0.981 179 Y HN 0.008 nan 8.280 nan 0.000 0.507 180 L N -0.620 120.439 121.223 -0.272 0.000 2.017 180 L HA -0.229 4.117 4.340 0.011 0.000 0.208 180 L C 2.618 179.300 176.870 -0.314 0.000 1.073 180 L CA 1.999 56.646 54.840 -0.322 0.000 0.745 180 L CB -1.285 40.568 42.059 -0.343 0.000 0.894 180 L HN 0.369 nan 8.230 nan 0.000 0.432 181 T N -3.959 110.434 114.554 -0.268 0.000 2.821 181 T HA -0.172 4.185 4.350 0.011 0.000 0.267 181 T C 1.509 176.090 174.700 -0.200 0.000 1.046 181 T CA 1.258 63.230 62.100 -0.214 0.000 1.139 181 T CB -0.389 68.361 68.868 -0.198 0.000 0.871 181 T HN 0.171 nan 8.240 nan 0.000 0.454 182 D N 1.280 121.537 120.400 -0.238 0.000 2.149 182 D HA -0.088 4.558 4.640 0.011 0.000 0.198 182 D C 2.397 178.536 176.300 -0.267 0.000 0.990 182 D CA 0.965 54.825 54.000 -0.234 0.000 0.839 182 D CB -0.246 40.399 40.800 -0.259 0.000 0.948 182 D HN 0.371 nan 8.370 nan 0.000 0.460 183 Q N -0.471 119.103 119.800 -0.377 0.000 2.230 183 Q HA 0.062 4.408 4.340 0.011 0.000 0.202 183 Q C 2.191 178.096 176.000 -0.159 0.000 0.963 183 Q CA 0.480 56.096 55.803 -0.311 0.000 0.866 183 Q CB -0.254 28.259 28.738 -0.376 0.000 0.931 183 Q HN 0.451 nan 8.270 nan 0.000 0.452 184 M N -0.165 119.344 119.600 -0.151 0.000 2.319 184 M HA -0.080 4.407 4.480 0.011 0.000 0.265 184 M C 1.734 178.117 176.300 0.139 0.000 1.068 184 M CA 1.758 57.052 55.300 -0.010 0.000 1.118 184 M CB -0.063 32.477 32.600 -0.099 0.000 1.395 184 M HN 0.251 nan 8.290 nan 0.000 0.435 185 T N -3.339 111.224 114.554 0.015 0.000 2.964 185 T HA 0.218 4.574 4.350 0.011 0.000 0.249 185 T C 1.115 175.801 174.700 -0.024 0.000 1.000 185 T CA -0.272 61.830 62.100 0.004 0.000 0.992 185 T CB 0.311 69.172 68.868 -0.011 0.000 1.087 185 T HN 0.207 nan 8.240 nan 0.000 0.489 186 R N 2.309 122.778 120.500 -0.052 0.000 2.674 186 R HA 0.308 4.654 4.340 0.011 0.000 0.270 186 R C -2.912 173.342 176.300 -0.076 0.000 1.492 186 R CA -1.518 54.550 56.100 -0.055 0.000 1.624 186 R CB 1.254 31.523 30.300 -0.053 0.000 1.307 186 R HN 0.375 nan 8.270 nan 0.000 0.683 187 P HA -0.014 nan 4.420 nan 0.000 0.268 187 P C -0.240 177.030 177.300 -0.051 0.000 1.204 187 P CA 0.194 63.249 63.100 -0.075 0.000 0.768 187 P CB 0.880 32.557 31.700 -0.038 0.000 0.842 188 D N 1.431 121.803 120.400 -0.047 0.000 2.349 188 D HA 0.091 4.737 4.640 0.011 0.000 0.215 188 D C 1.394 177.704 176.300 0.016 0.000 1.016 188 D CA 0.603 54.604 54.000 0.000 0.000 0.870 188 D CB -0.309 40.516 40.800 0.040 0.000 0.917 188 D HN 0.608 nan 8.370 nan 0.000 0.524 189 G N -0.660 108.146 108.800 0.010 0.000 2.218 189 G HA2 -0.311 3.656 3.960 0.011 0.000 0.216 189 G HA3 -0.311 3.656 3.960 0.011 0.000 0.216 189 G C 1.346 176.267 174.900 0.034 0.000 0.994 189 G CA 0.287 45.398 45.100 0.017 0.000 0.637 189 G HN 0.276 nan 8.290 nan 0.000 0.505 190 S N 0.001 115.739 115.700 0.065 0.000 2.423 190 S HA 0.282 4.759 4.470 0.011 0.000 0.231 190 S C 0.976 175.620 174.600 0.073 0.000 1.014 190 S CA 1.275 59.529 58.200 0.090 0.000 0.965 190 S CB -0.076 63.230 63.200 0.178 0.000 0.785 190 S HN 0.602 nan 8.310 nan 0.000 0.495 191 M N 1.125 120.754 119.600 0.049 0.000 2.386 191 M HA 0.257 4.743 4.480 0.011 0.000 0.293 191 M C -0.204 176.095 176.300 -0.002 0.000 1.120 191 M CA -0.557 54.755 55.300 0.021 0.000 0.909 191 M CB 2.271 34.876 32.600 0.009 0.000 1.661 191 M HN 0.024 nan 8.290 nan 0.000 0.452 192 T N -1.239 113.318 114.554 0.006 0.000 2.766 192 T HA 0.186 4.543 4.350 0.011 0.000 0.295 192 T C 0.793 175.506 174.700 0.022 0.000 1.024 192 T CA -0.316 61.800 62.100 0.027 0.000 1.018 192 T CB 0.783 69.674 68.868 0.038 0.000 1.002 192 T HN 0.589 nan 8.240 nan 0.000 0.532 193 F N 1.562 121.471 119.950 -0.069 0.000 2.091 193 F HA -0.038 4.495 4.527 0.010 0.000 0.299 193 F C 2.601 178.340 175.800 -0.102 0.000 1.103 193 F CA 2.041 59.986 58.000 -0.091 0.000 1.228 193 F CB -0.991 37.956 39.000 -0.088 0.000 0.984 193 F HN 0.744 nan 8.300 nan 0.000 0.477 194 A N -0.071 122.794 122.820 0.076 0.000 1.908 194 A HA -0.234 4.093 4.320 0.011 0.000 0.218 194 A C 2.100 179.608 177.584 -0.126 0.000 1.181 194 A CA 1.996 54.020 52.037 -0.021 0.000 0.627 194 A CB -0.946 18.090 19.000 0.060 0.000 0.818 194 A HN 0.585 nan 8.150 nan 0.000 0.445 195 E N -0.432 119.716 120.200 -0.086 0.000 2.077 195 E HA -0.093 4.263 4.350 0.011 0.000 0.193 195 E C 2.329 178.844 176.600 -0.141 0.000 0.989 195 E CA 0.981 57.334 56.400 -0.078 0.000 0.800 195 E CB -0.273 29.410 29.700 -0.029 0.000 0.746 195 E HN 0.628 nan 8.360 nan 0.000 0.452 196 A N 1.504 124.190 122.820 -0.223 0.000 1.898 196 A HA -0.216 4.111 4.320 0.011 0.000 0.216 196 A C 2.046 179.398 177.584 -0.386 0.000 1.181 196 A CA 1.514 53.384 52.037 -0.278 0.000 0.620 196 A CB -0.338 18.465 19.000 -0.329 0.000 0.819 196 A HN 0.053 nan 8.150 nan 0.000 0.442 197 K N -0.555 119.497 120.400 -0.580 0.000 2.026 197 K HA -0.183 4.144 4.320 0.011 0.000 0.208 197 K C 1.861 178.078 176.600 -0.639 0.000 1.048 197 K CA 1.563 57.415 56.287 -0.724 0.000 0.929 197 K CB -0.126 31.856 32.500 -0.864 0.000 0.713 197 K HN 0.337 nan 8.250 nan 0.000 0.439 198 E N 0.227 120.226 120.200 -0.335 0.000 2.110 198 E HA -0.151 4.205 4.350 0.011 0.000 0.193 198 E C 1.858 178.440 176.600 -0.031 0.000 0.988 198 E CA 1.124 57.461 56.400 -0.106 0.000 0.804 198 E CB -0.191 29.504 29.700 -0.009 0.000 0.745 198 E HN 0.429 nan 8.360 nan 0.000 0.458 199 A N 1.101 123.886 122.820 -0.060 0.000 1.930 199 A HA -0.133 4.193 4.320 0.011 0.000 0.217 199 A C 2.220 179.835 177.584 0.052 0.000 1.175 199 A CA 1.064 53.119 52.037 0.031 0.000 0.627 199 A CB -0.499 18.526 19.000 0.041 0.000 0.815 199 A HN 0.251 nan 8.150 nan 0.000 0.443 200 L N -1.256 119.919 121.223 -0.081 0.000 2.042 200 L HA -0.158 4.189 4.340 0.011 0.000 0.210 200 L C 2.236 179.223 176.870 0.196 0.000 1.076 200 L CA 1.984 56.812 54.840 -0.020 0.000 0.749 200 L CB -0.908 41.048 42.059 -0.172 0.000 0.893 200 L HN 0.454 nan 8.230 nan 0.000 0.432 201 Y N 0.043 120.404 120.300 0.103 0.000 2.242 201 Y HA -0.169 4.387 4.550 0.010 0.000 0.291 201 Y C 2.504 178.465 175.900 0.101 0.000 1.137 201 Y CA 0.892 59.052 58.100 0.099 0.000 1.181 201 Y CB -1.167 37.330 38.460 0.060 0.000 0.989 201 Y HN 0.292 nan 8.280 nan 0.000 0.527 202 D N -1.157 119.396 120.400 0.255 0.000 2.149 202 D HA -0.228 4.418 4.640 0.011 0.000 0.198 202 D C 2.038 178.461 176.300 0.204 0.000 0.990 202 D CA 1.350 55.463 54.000 0.188 0.000 0.839 202 D CB -0.617 40.280 40.800 0.161 0.000 0.948 202 D HN 0.425 nan 8.370 nan 0.000 0.460 203 Y N 0.897 121.275 120.300 0.130 0.000 2.184 203 Y HA -0.032 4.524 4.550 0.010 0.000 0.290 203 Y C 2.129 178.102 175.900 0.120 0.000 1.129 203 Y CA 1.150 59.326 58.100 0.127 0.000 1.144 203 Y CB -0.302 38.243 38.460 0.143 0.000 0.995 203 Y HN -0.112 nan 8.280 nan 0.000 0.513 204 L N -0.482 120.828 121.223 0.146 0.000 2.109 204 L HA -0.157 4.189 4.340 0.011 0.000 0.207 204 L C 2.370 179.239 176.870 -0.000 0.000 1.086 204 L CA 1.015 55.886 54.840 0.052 0.000 0.760 204 L CB -0.488 41.708 42.059 0.229 0.000 0.910 204 L HN 0.254 nan 8.230 nan 0.000 0.437 205 I N 0.181 120.777 120.570 0.043 0.000 2.118 205 I HA -0.249 3.928 4.170 0.011 0.000 0.241 205 I C -0.377 175.728 176.117 -0.019 0.000 1.070 205 I CA 1.752 63.060 61.300 0.014 0.000 1.327 205 I CB -1.278 36.740 38.000 0.030 0.000 1.034 205 I HN 0.216 nan 8.210 nan 0.000 0.405 206 P HA -0.105 nan 4.420 nan 0.000 0.218 206 P C 1.766 179.026 177.300 -0.067 0.000 1.149 206 P CA 1.468 64.540 63.100 -0.047 0.000 0.817 206 P CB -0.025 31.644 31.700 -0.051 0.000 0.785 207 I N -1.381 119.123 120.570 -0.111 0.000 2.286 207 I HA -0.185 3.991 4.170 0.011 0.000 0.245 207 I C 2.271 178.354 176.117 -0.056 0.000 1.104 207 I CA 1.211 62.446 61.300 -0.109 0.000 1.397 207 I CB -0.550 37.340 38.000 -0.183 0.000 1.072 207 I HN -0.149 nan 8.210 nan 0.000 0.417 208 I N 0.812 121.359 120.570 -0.037 0.000 2.163 208 I HA -0.293 3.883 4.170 0.011 0.000 0.243 208 I C 2.496 178.604 176.117 -0.014 0.000 1.085 208 I CA 1.622 62.914 61.300 -0.013 0.000 1.347 208 I CB -0.394 37.607 38.000 0.002 0.000 1.044 208 I HN 0.222 nan 8.210 nan 0.000 0.408 209 E N 0.390 120.580 120.200 -0.017 0.000 2.058 209 E HA -0.303 4.054 4.350 0.011 0.000 0.194 209 E C 2.250 178.841 176.600 -0.016 0.000 0.997 209 E CA 1.425 57.816 56.400 -0.014 0.000 0.801 209 E CB -0.141 29.551 29.700 -0.013 0.000 0.746 209 E HN 0.514 nan 8.360 nan 0.000 0.450 210 Q N 0.173 119.960 119.800 -0.023 0.000 2.061 210 Q HA -0.170 4.176 4.340 0.011 0.000 0.204 210 Q C 2.148 178.137 176.000 -0.019 0.000 0.984 210 Q CA 1.429 57.218 55.803 -0.022 0.000 0.846 210 Q CB -0.088 28.632 28.738 -0.031 0.000 0.902 210 Q HN 0.165 nan 8.270 nan 0.000 0.421 211 R N -0.158 120.330 120.500 -0.021 0.000 2.240 211 R HA 0.035 4.382 4.340 0.011 0.000 0.203 211 R C 2.161 178.454 176.300 -0.012 0.000 1.011 211 R CA 0.200 56.290 56.100 -0.017 0.000 1.007 211 R CB -0.034 30.254 30.300 -0.020 0.000 0.911 211 R HN 0.142 nan 8.270 nan 0.000 0.468 212 R N 1.314 121.808 120.500 -0.009 0.000 2.081 212 R HA -0.186 4.161 4.340 0.011 0.000 0.235 212 R C 1.639 177.935 176.300 -0.007 0.000 1.131 212 R CA 1.780 57.877 56.100 -0.005 0.000 0.960 212 R CB 0.120 30.418 30.300 -0.003 0.000 0.856 212 R HN 0.275 nan 8.270 nan 0.000 0.436 213 Q N -0.580 119.215 119.800 -0.008 0.000 2.123 213 Q HA 0.000 4.347 4.340 0.011 0.000 0.196 213 Q C 0.475 176.469 176.000 -0.009 0.000 0.958 213 Q CA 0.912 56.710 55.803 -0.008 0.000 0.841 213 Q CB 0.372 29.105 28.738 -0.008 0.000 0.915 213 Q HN -0.039 nan 8.270 nan 0.000 0.455 214 K N 1.599 121.992 120.400 -0.011 0.000 2.624 214 K HA 0.255 4.582 4.320 0.011 0.000 0.200 214 K C -2.686 173.906 176.600 -0.014 0.000 1.036 214 K CA -2.009 54.271 56.287 -0.012 0.000 1.029 214 K CB 1.142 33.635 32.500 -0.012 0.000 1.317 214 K HN -0.030 nan 8.250 nan 0.000 0.555 215 P HA 0.209 nan 4.420 nan 0.000 0.277 215 P C -0.181 177.109 177.300 -0.017 0.000 1.240 215 P CA -0.193 62.898 63.100 -0.015 0.000 0.798 215 P CB 1.776 33.468 31.700 -0.013 0.000 0.979 216 G N 0.254 109.042 108.800 -0.020 0.000 2.890 216 G HA2 0.445 4.411 3.960 0.011 0.000 0.189 216 G HA3 0.445 4.411 3.960 0.011 0.000 0.189 216 G C 0.393 175.279 174.900 -0.023 0.000 1.342 216 G CA -0.148 44.939 45.100 -0.022 0.000 1.026 216 G HN 0.482 nan 8.290 nan 0.000 0.579 217 T N -1.164 113.374 114.554 -0.027 0.000 3.085 217 T HA 0.199 4.556 4.350 0.011 0.000 0.264 217 T C 0.431 175.108 174.700 -0.038 0.000 1.019 217 T CA 0.253 62.336 62.100 -0.029 0.000 0.910 217 T CB -0.231 68.621 68.868 -0.026 0.000 1.059 217 T HN 0.581 nan 8.240 nan 0.000 0.542 218 D N 1.145 121.518 120.400 -0.046 0.000 2.371 218 D HA 0.316 4.962 4.640 0.011 0.000 0.242 218 D C 1.447 177.708 176.300 -0.066 0.000 1.218 218 D CA -0.133 53.827 54.000 -0.068 0.000 0.945 218 D CB 1.371 42.124 40.800 -0.078 0.000 1.137 218 D HN 0.092 nan 8.370 nan 0.000 0.464 219 A N 1.095 123.858 122.820 -0.095 0.000 1.933 219 A HA -0.141 4.186 4.320 0.011 0.000 0.218 219 A C 2.380 179.943 177.584 -0.035 0.000 1.175 219 A CA 1.088 53.083 52.037 -0.071 0.000 0.628 219 A CB -0.722 18.211 19.000 -0.111 0.000 0.814 219 A HN 0.666 nan 8.150 nan 0.000 0.444 220 I N -0.578 119.965 120.570 -0.045 0.000 2.252 220 I HA -0.194 3.982 4.170 0.011 0.000 0.245 220 I C 2.673 178.788 176.117 -0.003 0.000 1.102 220 I CA 1.274 62.572 61.300 -0.003 0.000 1.385 220 I CB -0.386 37.614 38.000 -0.000 0.000 1.064 220 I HN 0.221 nan 8.210 nan 0.000 0.414 221 S N 1.092 116.781 115.700 -0.018 0.000 2.365 221 S HA -0.170 4.307 4.470 0.011 0.000 0.225 221 S C 1.995 176.591 174.600 -0.006 0.000 1.039 221 S CA 1.499 59.690 58.200 -0.014 0.000 1.033 221 S CB -0.337 62.850 63.200 -0.021 0.000 0.887 221 S HN 0.341 nan 8.310 nan 0.000 0.447 222 I N 0.859 121.424 120.570 -0.008 0.000 2.252 222 I HA -0.115 4.062 4.170 0.011 0.000 0.245 222 I C 2.166 178.291 176.117 0.013 0.000 1.102 222 I CA 0.786 62.086 61.300 -0.002 0.000 1.385 222 I CB -0.523 37.473 38.000 -0.006 0.000 1.064 222 I HN 0.141 nan 8.210 nan 0.000 0.414 223 V N 1.307 121.236 119.914 0.025 0.000 2.295 223 V HA -0.294 3.832 4.120 0.011 0.000 0.246 223 V C 2.752 178.874 176.094 0.046 0.000 1.049 223 V CA 2.063 64.393 62.300 0.049 0.000 1.024 223 V CB -1.015 30.847 31.823 0.065 0.000 0.648 223 V HN 0.504 nan 8.190 nan 0.000 0.447 224 A N 0.111 122.949 122.820 0.030 0.000 2.019 224 A HA -0.201 4.126 4.320 0.011 0.000 0.219 224 A C 1.790 179.385 177.584 0.018 0.000 1.164 224 A CA 2.110 54.161 52.037 0.024 0.000 0.644 224 A CB -0.635 18.372 19.000 0.011 0.000 0.805 224 A HN 0.664 nan 8.150 nan 0.000 0.449 225 N N -0.627 118.081 118.700 0.012 0.000 2.230 225 N HA 0.276 5.023 4.740 0.011 0.000 0.202 225 N C 0.752 176.264 175.510 0.002 0.000 1.119 225 N CA 0.445 53.497 53.050 0.004 0.000 0.851 225 N CB 0.486 38.972 38.487 -0.002 0.000 0.990 225 N HN 0.425 nan 8.380 nan 0.000 0.497 226 G N -0.319 108.488 108.800 0.011 0.000 2.616 226 G HA2 0.270 4.236 3.960 0.011 0.000 0.268 226 G HA3 0.270 4.236 3.960 0.011 0.000 0.268 226 G C -0.366 174.525 174.900 -0.015 0.000 1.213 226 G CA -0.303 44.797 45.100 0.000 0.000 0.926 226 G HN 0.014 nan 8.290 nan 0.000 0.523 227 Q N -1.062 118.709 119.800 -0.048 0.000 2.394 227 Q HA 0.534 4.881 4.340 0.011 0.000 0.273 227 Q C -0.779 175.136 176.000 -0.142 0.000 1.089 227 Q CA -0.783 54.978 55.803 -0.069 0.000 0.812 227 Q CB 2.511 31.212 28.738 -0.061 0.000 1.353 227 Q HN 0.584 nan 8.270 nan 0.000 0.438 228 V N -0.950 118.872 119.914 -0.153 0.000 2.760 228 V HA 0.496 4.623 4.120 0.011 0.000 0.309 228 V C -0.091 175.918 176.094 -0.142 0.000 1.077 228 V CA -1.042 61.112 62.300 -0.244 0.000 0.910 228 V CB 1.826 33.365 31.823 -0.473 0.000 1.008 228 V HN 0.830 nan 8.190 nan 0.000 0.424 229 N N 2.364 120.983 118.700 -0.136 0.000 2.708 229 N HA -0.203 4.543 4.740 0.011 0.000 0.249 229 N C 1.247 176.722 175.510 -0.057 0.000 1.097 229 N CA 2.136 55.137 53.050 -0.081 0.000 0.710 229 N CB -1.313 37.140 38.487 -0.056 0.000 1.032 229 N HN 2.262 nan 8.380 nan 0.000 0.551 230 G N -1.571 107.192 108.800 -0.062 0.000 2.179 230 G HA2 -0.375 3.591 3.960 0.011 0.000 0.260 230 G HA3 -0.375 3.591 3.960 0.011 0.000 0.260 230 G C 0.125 175.004 174.900 -0.036 0.000 0.977 230 G CA 1.028 46.101 45.100 -0.045 0.000 0.641 230 G HN 0.892 nan 8.290 nan 0.000 0.533 231 R N -0.987 119.490 120.500 -0.038 0.000 2.912 231 R HA 0.820 5.166 4.340 0.011 0.000 0.262 231 R C -3.261 173.025 176.300 -0.024 0.000 1.057 231 R CA -2.562 53.524 56.100 -0.024 0.000 0.981 231 R CB -0.158 30.134 30.300 -0.014 0.000 1.201 231 R HN 0.060 nan 8.270 nan 0.000 0.484 232 P HA 0.074 nan 4.420 nan 0.000 0.269 232 P C -0.203 177.104 177.300 0.011 0.000 1.209 232 P CA -0.284 62.813 63.100 -0.004 0.000 0.776 232 P CB 0.449 32.150 31.700 0.001 0.000 0.876 233 I N 2.082 122.667 120.570 0.024 0.000 2.815 233 I HA -0.023 4.153 4.170 0.011 0.000 0.291 233 I C 0.831 176.985 176.117 0.063 0.000 1.209 233 I CA 0.403 61.747 61.300 0.072 0.000 1.431 233 I CB 0.542 38.607 38.000 0.108 0.000 1.351 233 I HN 0.431 nan 8.210 nan 0.000 0.585 234 T N 2.325 116.926 114.554 0.078 0.000 2.849 234 T HA 0.094 4.450 4.350 0.011 0.000 0.284 234 T C 1.119 175.834 174.700 0.026 0.000 1.004 234 T CA -0.058 62.068 62.100 0.043 0.000 1.021 234 T CB 1.619 70.510 68.868 0.038 0.000 1.013 234 T HN 0.719 nan 8.240 nan 0.000 0.527 235 S N 0.122 115.823 115.700 0.002 0.000 2.370 235 S HA -0.207 4.270 4.470 0.011 0.000 0.226 235 S C 1.674 176.240 174.600 -0.056 0.000 1.033 235 S CA 2.091 60.280 58.200 -0.019 0.000 1.011 235 S CB -0.989 62.199 63.200 -0.021 0.000 0.852 235 S HN 0.912 nan 8.310 nan 0.000 0.457 236 D N 0.147 120.509 120.400 -0.063 0.000 2.097 236 D HA -0.118 4.528 4.640 0.011 0.000 0.195 236 D C 2.044 178.276 176.300 -0.114 0.000 0.989 236 D CA 1.622 55.552 54.000 -0.116 0.000 0.827 236 D CB -0.185 40.569 40.800 -0.077 0.000 0.966 236 D HN 0.619 nan 8.370 nan 0.000 0.456 237 E N -0.169 120.006 120.200 -0.042 0.000 2.077 237 E HA -0.149 4.207 4.350 0.011 0.000 0.193 237 E C 2.136 178.717 176.600 -0.032 0.000 0.989 237 E CA 0.976 57.350 56.400 -0.043 0.000 0.800 237 E CB -0.162 29.608 29.700 0.117 0.000 0.746 237 E HN 0.369 nan 8.360 nan 0.000 0.452 238 A N 2.233 125.062 122.820 0.015 0.000 1.898 238 A HA -0.238 4.089 4.320 0.011 0.000 0.216 238 A C 2.094 179.686 177.584 0.014 0.000 1.181 238 A CA 1.856 53.914 52.037 0.034 0.000 0.620 238 A CB -0.494 18.530 19.000 0.039 0.000 0.819 238 A HN 0.243 nan 8.150 nan 0.000 0.442 239 K N -0.481 119.889 120.400 -0.050 0.000 2.148 239 K HA -0.110 4.216 4.320 0.011 0.000 0.204 239 K C 1.970 178.583 176.600 0.021 0.000 1.050 239 K CA 1.398 57.650 56.287 -0.059 0.000 0.942 239 K CB -0.260 32.081 32.500 -0.265 0.000 0.724 239 K HN 0.360 nan 8.250 nan 0.000 0.446 240 R N 0.104 120.578 120.500 -0.042 0.000 2.090 240 R HA -0.018 4.329 4.340 0.011 0.000 0.228 240 R C 2.438 178.831 176.300 0.156 0.000 1.110 240 R CA 1.545 57.749 56.100 0.175 0.000 0.973 240 R CB -0.347 29.990 30.300 0.061 0.000 0.869 240 R HN 0.242 nan 8.270 nan 0.000 0.440 241 M N 0.383 120.002 119.600 0.031 0.000 2.086 241 M HA -0.167 4.319 4.480 0.011 0.000 0.261 241 M C 1.943 178.270 176.300 0.044 0.000 1.067 241 M CA 1.718 57.029 55.300 0.019 0.000 1.116 241 M CB -0.416 32.206 32.600 0.037 0.000 1.348 241 M HN 0.129 nan 8.290 nan 0.000 0.407 242 C N 0.379 119.734 119.300 0.092 0.000 2.425 242 C HA 0.008 4.475 4.460 0.011 0.000 0.277 242 C C 2.760 177.788 174.990 0.063 0.000 1.280 242 C CA 0.809 59.913 59.018 0.144 0.000 1.744 242 C CB -2.135 25.721 27.740 0.192 0.000 1.989 242 C HN 0.802 nan 8.230 nan 0.000 0.491 243 G N 0.024 108.862 108.800 0.063 0.000 2.440 243 G HA2 -0.181 3.785 3.960 0.011 0.000 0.218 243 G HA3 -0.181 3.785 3.960 0.011 0.000 0.218 243 G C 1.612 176.074 174.900 -0.731 0.000 1.154 243 G CA 0.464 45.482 45.100 -0.138 0.000 0.767 243 G HN 0.502 nan 8.290 nan 0.000 0.552 244 L N -0.126 120.695 121.223 -0.671 0.000 2.056 244 L HA 0.056 4.403 4.340 0.011 0.000 0.207 244 L C 2.935 179.616 176.870 -0.315 0.000 1.078 244 L CA 0.864 55.338 54.840 -0.610 0.000 0.749 244 L CB -0.270 41.639 42.059 -0.251 0.000 0.901 244 L HN 0.243 nan 8.230 nan 0.000 0.433 245 L N -0.802 120.328 121.223 -0.154 0.000 2.131 245 L HA -0.256 4.091 4.340 0.011 0.000 0.210 245 L C 2.466 179.257 176.870 -0.133 0.000 1.092 245 L CA 0.638 55.467 54.840 -0.019 0.000 0.759 245 L CB -0.403 41.753 42.059 0.161 0.000 0.903 245 L HN 0.288 nan 8.230 nan 0.000 0.435 246 L N -0.538 120.396 121.223 -0.480 0.000 1.973 246 L HA -0.120 4.227 4.340 0.011 0.000 0.208 246 L C 2.334 178.885 176.870 -0.532 0.000 1.073 246 L CA 1.781 56.015 54.840 -1.009 0.000 0.746 246 L CB -0.503 40.866 42.059 -1.149 0.000 0.891 246 L HN -0.093 nan 8.230 nan 0.000 0.433 247 V N 0.475 120.126 119.914 -0.438 0.000 2.427 247 V HA -0.131 3.996 4.120 0.011 0.000 0.248 247 V C 2.643 178.636 176.094 -0.167 0.000 1.051 247 V CA 1.528 63.661 62.300 -0.279 0.000 1.048 247 V CB -1.710 29.963 31.823 -0.249 0.000 0.666 247 V HN 0.651 nan 8.190 nan 0.000 0.456 248 G N 0.241 108.943 108.800 -0.164 0.000 2.462 248 G HA2 -0.120 3.846 3.960 0.011 0.000 0.220 248 G HA3 -0.120 3.846 3.960 0.011 0.000 0.220 248 G C 1.345 176.233 174.900 -0.019 0.000 1.121 248 G CA 0.901 45.966 45.100 -0.059 0.000 0.758 248 G HN 0.630 nan 8.290 nan 0.000 0.559 249 G N -0.492 108.284 108.800 -0.040 0.000 3.337 249 G HA2 0.406 4.373 3.960 0.011 0.000 0.246 249 G HA3 0.406 4.373 3.960 0.011 0.000 0.246 249 G C 1.245 176.147 174.900 0.003 0.000 1.131 249 G CA -0.222 44.882 45.100 0.006 0.000 0.773 249 G HN 0.361 nan 8.290 nan 0.000 0.544 250 L N -0.398 120.807 121.223 -0.029 0.000 2.228 250 L HA 0.185 4.532 4.340 0.011 0.000 0.196 250 L C 2.080 178.956 176.870 0.011 0.000 1.162 250 L CA 0.435 55.258 54.840 -0.027 0.000 0.801 250 L CB -0.394 41.618 42.059 -0.077 0.000 0.983 250 L HN -0.077 nan 8.230 nan 0.000 0.471 251 D N 0.193 120.595 120.400 0.004 0.000 2.178 251 D HA -0.155 4.491 4.640 0.011 0.000 0.201 251 D C 2.172 178.508 176.300 0.059 0.000 0.980 251 D CA 1.883 55.896 54.000 0.020 0.000 0.842 251 D CB -0.337 40.468 40.800 0.009 0.000 0.948 251 D HN 0.434 nan 8.370 nan 0.000 0.472 252 T N -1.164 113.434 114.554 0.072 0.000 2.652 252 T HA -0.140 4.217 4.350 0.011 0.000 0.267 252 T C 2.204 177.011 174.700 0.178 0.000 1.039 252 T CA 1.286 63.453 62.100 0.111 0.000 1.153 252 T CB -0.835 68.090 68.868 0.094 0.000 0.863 252 T HN 0.006 nan 8.240 nan 0.000 0.428 253 V N 1.270 121.287 119.914 0.172 0.000 2.379 253 V HA -0.089 4.037 4.120 0.011 0.000 0.245 253 V C 2.965 179.206 176.094 0.245 0.000 1.044 253 V CA 1.102 63.551 62.300 0.249 0.000 1.036 253 V CB -0.662 31.294 31.823 0.222 0.000 0.664 253 V HN 0.376 nan 8.190 nan 0.000 0.453 254 V N 0.862 120.866 119.914 0.151 0.000 2.287 254 V HA -0.325 3.801 4.120 0.011 0.000 0.248 254 V C 2.085 178.217 176.094 0.064 0.000 1.053 254 V CA 2.737 65.096 62.300 0.099 0.000 1.027 254 V CB -0.972 30.869 31.823 0.031 0.000 0.646 254 V HN 0.627 nan 8.190 nan 0.000 0.447 255 N N -0.885 117.840 118.700 0.041 0.000 2.250 255 N HA -0.097 4.649 4.740 0.011 0.000 0.181 255 N C 1.711 177.188 175.510 -0.054 0.000 1.017 255 N CA 1.122 54.113 53.050 -0.100 0.000 0.866 255 N CB -0.215 38.240 38.487 -0.053 0.000 0.985 255 N HN 0.468 nan 8.380 nan 0.000 0.429 256 F N 1.753 121.761 119.950 0.097 0.000 2.102 256 F HA -0.031 4.502 4.527 0.011 0.000 0.298 256 F C 1.715 177.591 175.800 0.127 0.000 1.105 256 F CA 1.130 59.245 58.000 0.192 0.000 1.239 256 F CB -0.290 38.789 39.000 0.132 0.000 0.991 256 F HN -0.045 nan 8.300 nan 0.000 0.474 257 L N -0.598 120.650 121.223 0.042 0.000 2.079 257 L HA -0.273 4.073 4.340 0.011 0.000 0.210 257 L C 2.517 179.300 176.870 -0.145 0.000 1.081 257 L CA 1.556 56.396 54.840 0.000 0.000 0.752 257 L CB -1.006 41.257 42.059 0.340 0.000 0.896 257 L HN 0.107 nan 8.230 nan 0.000 0.433 258 S N -0.457 115.203 115.700 -0.066 0.000 2.368 258 S HA -0.119 4.358 4.470 0.011 0.000 0.224 258 S C 1.768 176.122 174.600 -0.411 0.000 1.029 258 S CA 1.187 59.280 58.200 -0.179 0.000 0.988 258 S CB -0.344 62.754 63.200 -0.171 0.000 0.838 258 S HN 0.213 nan 8.310 nan 0.000 0.462 259 F N 2.214 121.912 119.950 -0.420 0.000 2.126 259 F HA -0.098 4.435 4.527 0.011 0.000 0.299 259 F C 2.772 178.034 175.800 -0.897 0.000 1.096 259 F CA 0.890 58.501 58.000 -0.648 0.000 1.255 259 F CB -0.980 37.635 39.000 -0.642 0.000 0.997 259 F HN 0.104 nan 8.300 nan 0.000 0.479 260 S N -0.516 114.791 115.700 -0.655 0.000 2.368 260 S HA -0.149 4.328 4.470 0.011 0.000 0.224 260 S C 2.100 176.482 174.600 -0.364 0.000 1.029 260 S CA 1.072 58.950 58.200 -0.537 0.000 0.988 260 S CB -0.202 62.685 63.200 -0.522 0.000 0.838 260 S HN 0.189 nan 8.310 nan 0.000 0.462 261 M N 1.215 120.498 119.600 -0.529 0.000 2.254 261 M HA 0.015 4.501 4.480 0.011 0.000 0.265 261 M C 2.169 178.272 176.300 -0.329 0.000 1.066 261 M CA 1.050 55.983 55.300 -0.612 0.000 1.123 261 M CB -1.151 30.612 32.600 -1.394 0.000 1.388 261 M HN 0.428 nan 8.290 nan 0.000 0.425 262 E N 0.007 120.032 120.200 -0.293 0.000 2.051 262 E HA -0.240 4.116 4.350 0.011 0.000 0.192 262 E C 1.982 178.525 176.600 -0.096 0.000 0.991 262 E CA 1.298 57.614 56.400 -0.140 0.000 0.799 262 E CB -0.189 29.466 29.700 -0.076 0.000 0.748 262 E HN 0.360 nan 8.360 nan 0.000 0.449 263 F N 1.382 121.160 119.950 -0.288 0.000 2.102 263 F HA -0.163 4.371 4.527 0.011 0.000 0.298 263 F C 1.979 177.718 175.800 -0.102 0.000 1.105 263 F CA 1.393 59.283 58.000 -0.184 0.000 1.239 263 F CB -0.230 38.632 39.000 -0.229 0.000 0.991 263 F HN -0.000 nan 8.300 nan 0.000 0.474 264 L N -0.097 121.042 121.223 -0.140 0.000 2.093 264 L HA -0.165 4.181 4.340 0.011 0.000 0.208 264 L C 2.787 179.428 176.870 -0.382 0.000 1.085 264 L CA 1.048 55.767 54.840 -0.202 0.000 0.755 264 L CB -1.210 40.878 42.059 0.049 0.000 0.904 264 L HN 0.261 nan 8.230 nan 0.000 0.435 265 A N 0.138 122.812 122.820 -0.243 0.000 1.933 265 A HA -0.193 4.134 4.320 0.011 0.000 0.218 265 A C 2.254 179.673 177.584 -0.275 0.000 1.175 265 A CA 1.554 53.413 52.037 -0.297 0.000 0.628 265 A CB -0.241 18.782 19.000 0.038 0.000 0.814 265 A HN 0.344 nan 8.150 nan 0.000 0.444 266 K N -0.167 120.075 120.400 -0.263 0.000 2.379 266 K HA 0.117 4.444 4.320 0.011 0.000 0.194 266 K C -0.282 176.140 176.600 -0.297 0.000 1.031 266 K CA 0.493 56.645 56.287 -0.224 0.000 1.037 266 K CB 0.361 32.770 32.500 -0.152 0.000 0.824 266 K HN 0.315 nan 8.250 nan 0.000 0.516 267 S N 2.146 117.572 115.700 -0.457 0.000 2.269 267 S HA 0.177 4.653 4.470 0.011 0.000 0.194 267 S C -2.152 172.292 174.600 -0.261 0.000 1.547 267 S CA -1.098 56.855 58.200 -0.411 0.000 1.186 267 S CB 1.255 63.959 63.200 -0.827 0.000 1.069 267 S HN 0.025 nan 8.310 nan 0.000 0.473 268 P HA -0.110 nan 4.420 nan 0.000 0.220 268 P C 0.779 178.021 177.300 -0.096 0.000 1.148 268 P CA 1.150 64.154 63.100 -0.161 0.000 0.803 268 P CB 0.308 31.929 31.700 -0.133 0.000 0.782 269 E N -0.437 119.711 120.200 -0.086 0.000 2.051 269 E HA -0.196 4.160 4.350 0.011 0.000 0.192 269 E C 2.102 178.647 176.600 -0.093 0.000 0.991 269 E CA 1.377 57.717 56.400 -0.101 0.000 0.799 269 E CB -1.250 28.361 29.700 -0.149 0.000 0.748 269 E HN 0.460 nan 8.360 nan 0.000 0.449 270 H N -0.318 118.720 119.070 -0.053 0.000 2.389 270 H HA 0.061 4.623 4.556 0.010 0.000 0.299 270 H C 2.041 177.496 175.328 0.212 0.000 1.081 270 H CA 1.515 57.613 56.048 0.083 0.000 1.345 270 H CB 0.050 29.876 29.762 0.107 0.000 1.393 270 H HN -0.027 nan 8.280 nan 0.000 0.520 271 R N 0.449 121.047 120.500 0.162 0.000 2.091 271 R HA -0.211 4.136 4.340 0.011 0.000 0.238 271 R C 2.182 178.531 176.300 0.082 0.000 1.136 271 R CA 1.677 57.829 56.100 0.087 0.000 0.959 271 R CB 0.010 30.244 30.300 -0.109 0.000 0.856 271 R HN 0.215 nan 8.270 nan 0.000 0.437 272 Q N 0.803 120.626 119.800 0.038 0.000 2.124 272 Q HA -0.197 4.149 4.340 0.011 0.000 0.202 272 Q C 1.691 177.728 176.000 0.062 0.000 0.977 272 Q CA 2.085 57.905 55.803 0.029 0.000 0.850 272 Q CB -0.079 28.656 28.738 -0.005 0.000 0.901 272 Q HN 0.471 nan 8.270 nan 0.000 0.429 273 E N -0.603 119.657 120.200 0.100 0.000 2.085 273 E HA -0.184 4.172 4.350 0.011 0.000 0.194 273 E C 1.649 178.336 176.600 0.146 0.000 0.994 273 E CA 1.263 57.744 56.400 0.135 0.000 0.801 273 E CB -0.125 29.699 29.700 0.206 0.000 0.743 273 E HN 0.469 nan 8.360 nan 0.000 0.453 274 L N 0.312 121.634 121.223 0.165 0.000 2.240 274 L HA -0.047 4.300 4.340 0.011 0.000 0.211 274 L C 2.424 179.335 176.870 0.069 0.000 1.106 274 L CA 0.314 55.210 54.840 0.094 0.000 0.793 274 L CB -0.211 41.890 42.059 0.071 0.000 0.927 274 L HN 0.212 nan 8.230 nan 0.000 0.446 275 I N 0.084 120.697 120.570 0.072 0.000 2.252 275 I HA -0.258 3.919 4.170 0.011 0.000 0.245 275 I C 2.393 178.535 176.117 0.041 0.000 1.102 275 I CA 1.444 62.776 61.300 0.053 0.000 1.385 275 I CB -0.092 37.936 38.000 0.046 0.000 1.064 275 I HN 0.237 nan 8.210 nan 0.000 0.414 276 E N 0.504 120.730 120.200 0.043 0.000 2.112 276 E HA -0.031 4.325 4.350 0.011 0.000 0.190 276 E C 0.435 177.057 176.600 0.036 0.000 0.979 276 E CA 0.646 57.067 56.400 0.035 0.000 0.814 276 E CB 0.247 29.966 29.700 0.033 0.000 0.762 276 E HN 0.374 nan 8.360 nan 0.000 0.460 277 R N 1.001 121.528 120.500 0.046 0.000 2.564 277 R HA 0.173 4.519 4.340 0.011 0.000 0.282 277 R C -2.283 174.039 176.300 0.037 0.000 1.573 277 R CA -1.303 54.823 56.100 0.042 0.000 1.588 277 R CB 0.905 31.236 30.300 0.052 0.000 1.154 277 R HN 0.047 nan 8.270 nan 0.000 0.606 278 P HA -0.212 nan 4.420 nan 0.000 0.225 278 P C 1.018 178.328 177.300 0.017 0.000 1.148 278 P CA 1.158 64.271 63.100 0.023 0.000 0.779 278 P CB 0.333 32.047 31.700 0.024 0.000 0.780 279 E N 0.868 121.081 120.200 0.022 0.000 2.338 279 E HA -0.168 4.189 4.350 0.011 0.000 0.197 279 E C 1.602 178.213 176.600 0.018 0.000 1.007 279 E CA 0.780 57.193 56.400 0.022 0.000 0.849 279 E CB -0.636 29.079 29.700 0.025 0.000 0.774 279 E HN 0.278 nan 8.360 nan 0.000 0.506 280 R N 0.300 120.808 120.500 0.014 0.000 2.299 280 R HA 0.200 4.547 4.340 0.011 0.000 0.197 280 R C 2.313 178.576 176.300 -0.061 0.000 0.971 280 R CA 0.195 56.296 56.100 0.003 0.000 1.030 280 R CB -0.196 30.125 30.300 0.036 0.000 0.932 280 R HN 0.273 nan 8.270 nan 0.000 0.477 281 I N 1.477 122.014 120.570 -0.055 0.000 2.163 281 I HA -0.214 3.963 4.170 0.011 0.000 0.243 281 I C -0.775 175.308 176.117 -0.057 0.000 1.085 281 I CA 1.473 62.722 61.300 -0.085 0.000 1.347 281 I CB -1.121 36.859 38.000 -0.033 0.000 1.044 281 I HN 0.028 nan 8.210 nan 0.000 0.408 282 P HA -0.175 nan 4.420 nan 0.000 0.215 282 P C 1.457 178.772 177.300 0.025 0.000 1.153 282 P CA 1.861 64.977 63.100 0.025 0.000 0.853 282 P CB -0.014 31.710 31.700 0.039 0.000 0.788 283 A N -0.121 122.707 122.820 0.014 0.000 1.930 283 A HA -0.048 4.278 4.320 0.011 0.000 0.217 283 A C 2.308 179.898 177.584 0.011 0.000 1.175 283 A CA 1.839 53.899 52.037 0.039 0.000 0.627 283 A CB -1.582 17.455 19.000 0.061 0.000 0.815 283 A HN 0.170 nan 8.150 nan 0.000 0.443 284 A N -0.724 122.000 122.820 -0.161 0.000 1.908 284 A HA -0.223 4.103 4.320 0.011 0.000 0.218 284 A C 2.288 179.790 177.584 -0.138 0.000 1.181 284 A CA 1.823 53.574 52.037 -0.475 0.000 0.627 284 A CB -1.346 16.947 19.000 -1.178 0.000 0.818 284 A HN 0.612 nan 8.150 nan 0.000 0.445 285 C N -1.295 117.981 119.300 -0.040 0.000 2.425 285 C HA -0.041 4.425 4.460 0.011 0.000 0.277 285 C C 2.664 177.725 174.990 0.119 0.000 1.280 285 C CA 1.280 60.356 59.018 0.096 0.000 1.744 285 C CB -1.075 26.735 27.740 0.117 0.000 1.989 285 C HN 0.748 nan 8.230 nan 0.000 0.491 286 E N 1.252 121.511 120.200 0.098 0.000 2.077 286 E HA -0.198 4.158 4.350 0.011 0.000 0.193 286 E C 2.022 178.670 176.600 0.080 0.000 0.989 286 E CA 1.531 57.995 56.400 0.106 0.000 0.800 286 E CB -0.229 29.562 29.700 0.150 0.000 0.746 286 E HN 0.621 nan 8.360 nan 0.000 0.452 287 E N -0.031 120.246 120.200 0.127 0.000 2.106 287 E HA -0.124 4.232 4.350 0.011 0.000 0.192 287 E C 1.901 178.551 176.600 0.082 0.000 0.984 287 E CA 1.122 57.601 56.400 0.132 0.000 0.806 287 E CB -0.306 29.558 29.700 0.274 0.000 0.750 287 E HN 0.352 nan 8.360 nan 0.000 0.458 288 L N -0.044 121.292 121.223 0.189 0.000 2.093 288 L HA -0.131 4.215 4.340 0.011 0.000 0.208 288 L C 2.516 179.611 176.870 0.375 0.000 1.085 288 L CA 0.831 55.852 54.840 0.301 0.000 0.755 288 L CB -0.410 41.887 42.059 0.396 0.000 0.904 288 L HN 0.204 nan 8.230 nan 0.000 0.435 289 L N -0.536 120.780 121.223 0.155 0.000 2.083 289 L HA -0.230 4.117 4.340 0.011 0.000 0.209 289 L C 2.879 179.491 176.870 -0.430 0.000 1.083 289 L CA 1.200 55.837 54.840 -0.337 0.000 0.752 289 L CB -0.460 41.200 42.059 -0.665 0.000 0.899 289 L HN 0.268 nan 8.230 nan 0.000 0.433 290 R N 0.247 120.535 120.500 -0.353 0.000 2.061 290 R HA -0.209 4.137 4.340 0.011 0.000 0.230 290 R C 2.487 178.618 176.300 -0.282 0.000 1.140 290 R CA 1.646 57.579 56.100 -0.278 0.000 0.940 290 R CB -0.133 30.102 30.300 -0.108 0.000 0.839 290 R HN 0.067 nan 8.270 nan 0.000 0.429 291 R N -0.171 120.117 120.500 -0.354 0.000 2.115 291 R HA -0.073 4.273 4.340 0.011 0.000 0.230 291 R C 0.630 176.387 176.300 -0.904 0.000 1.111 291 R CA 1.515 57.203 56.100 -0.685 0.000 0.976 291 R CB -0.151 29.551 30.300 -0.998 0.000 0.870 291 R HN 0.242 nan 8.270 nan 0.000 0.445 292 F N 0.080 119.926 119.950 -0.172 0.000 2.850 292 F HA 0.434 4.967 4.527 0.010 0.000 0.306 292 F C 0.427 176.112 175.800 -0.193 0.000 1.162 292 F CA -0.569 57.260 58.000 -0.286 0.000 1.327 292 F CB -0.125 38.715 39.000 -0.267 0.000 0.953 292 F HN -0.154 nan 8.300 nan 0.000 0.507 293 S N 1.632 117.240 115.700 -0.153 0.000 2.558 293 S HA 0.199 4.675 4.470 0.011 0.000 0.287 293 S C 0.970 175.421 174.600 -0.249 0.000 1.321 293 S CA 0.203 58.270 58.200 -0.222 0.000 1.048 293 S CB 0.436 63.472 63.200 -0.273 0.000 0.844 293 S HN 0.563 nan 8.310 nan 0.000 0.512 294 L N 1.926 123.028 121.223 -0.203 0.000 3.689 294 L HA 0.555 4.902 4.340 0.011 0.000 0.344 294 L C -0.814 175.954 176.870 -0.170 0.000 1.221 294 L CA -0.495 54.249 54.840 -0.161 0.000 1.171 294 L CB 0.177 42.298 42.059 0.104 0.000 1.540 294 L HN 0.346 nan 8.230 nan 0.000 0.631 295 V N 2.069 121.877 119.914 -0.177 0.000 2.532 295 V HA 0.808 4.934 4.120 0.011 0.000 0.295 295 V C 0.352 176.347 176.094 -0.166 0.000 1.041 295 V CA 0.149 62.377 62.300 -0.120 0.000 0.926 295 V CB 1.481 33.272 31.823 -0.055 0.000 0.992 295 V HN 0.340 nan 8.190 nan 0.000 0.457 296 A N 3.092 125.853 122.820 -0.099 0.000 2.855 296 A HA 0.611 4.938 4.320 0.011 0.000 0.313 296 A C -0.750 176.914 177.584 0.133 0.000 1.173 296 A CA -0.577 51.437 52.037 -0.038 0.000 0.753 296 A CB 0.253 19.142 19.000 -0.186 0.000 1.200 296 A HN 0.710 nan 8.150 nan 0.000 0.442 297 D N 0.389 120.905 120.400 0.193 0.000 2.478 297 D HA 0.777 5.423 4.640 0.011 0.000 0.263 297 D C 0.725 177.159 176.300 0.224 0.000 1.153 297 D CA 0.505 54.660 54.000 0.258 0.000 1.038 297 D CB 1.769 42.711 40.800 0.235 0.000 1.120 297 D HN 0.647 nan 8.370 nan 0.000 0.564 298 G N -1.021 107.872 108.800 0.155 0.000 2.788 298 G HA2 0.677 4.643 3.960 0.011 0.000 0.293 298 G HA3 0.677 4.643 3.960 0.011 0.000 0.293 298 G C -1.005 173.922 174.900 0.045 0.000 1.392 298 G CA -0.526 44.623 45.100 0.082 0.000 0.810 298 G HN 0.201 nan 8.290 nan 0.000 0.508 299 R N -1.345 119.185 120.500 0.050 0.000 2.831 299 R HA 0.619 4.965 4.340 0.011 0.000 0.266 299 R C -1.491 174.893 176.300 0.139 0.000 1.051 299 R CA -0.796 55.358 56.100 0.089 0.000 0.943 299 R CB 1.890 32.276 30.300 0.143 0.000 1.228 299 R HN 0.567 nan 8.270 nan 0.000 0.467 300 I N 1.191 121.844 120.570 0.139 0.000 2.545 300 I HA 0.281 4.457 4.170 0.011 0.000 0.292 300 I C -0.698 175.487 176.117 0.113 0.000 1.040 300 I CA -1.026 60.358 61.300 0.139 0.000 1.068 300 I CB 1.424 39.479 38.000 0.092 0.000 1.251 300 I HN 0.227 nan 8.210 nan 0.000 0.424 301 L N 6.550 127.840 121.223 0.112 0.000 2.418 301 L HA 0.108 4.455 4.340 0.011 0.000 0.274 301 L C 1.596 178.458 176.870 -0.012 0.000 1.135 301 L CA 0.486 55.323 54.840 -0.005 0.000 0.870 301 L CB 0.969 43.053 42.059 0.043 0.000 1.154 301 L HN 0.826 nan 8.230 nan 0.000 0.462 302 T N -1.183 113.328 114.554 -0.071 0.000 3.023 302 T HA 0.016 4.373 4.350 0.011 0.000 0.266 302 T C 0.799 175.478 174.700 -0.035 0.000 1.093 302 T CA 0.569 62.637 62.100 -0.052 0.000 1.129 302 T CB 0.153 68.964 68.868 -0.095 0.000 0.899 302 T HN 0.624 nan 8.240 nan 0.000 0.491 303 S N -0.228 115.457 115.700 -0.025 0.000 2.625 303 S HA 0.487 4.963 4.470 0.011 0.000 0.271 303 S C -1.923 172.692 174.600 0.025 0.000 1.161 303 S CA -1.140 57.064 58.200 0.006 0.000 0.820 303 S CB 1.204 64.413 63.200 0.015 0.000 1.137 303 S HN 0.058 nan 8.310 nan 0.000 0.470 304 D N 1.179 121.596 120.400 0.028 0.000 2.488 304 D HA 0.388 5.035 4.640 0.011 0.000 0.238 304 D C -0.896 175.456 176.300 0.088 0.000 1.138 304 D CA 1.174 55.195 54.000 0.034 0.000 0.873 304 D CB -0.037 40.772 40.800 0.014 0.000 1.183 304 D HN 0.532 nan 8.370 nan 0.000 0.458 305 Y N 0.672 120.890 120.300 -0.136 0.000 2.390 305 Y HA 0.159 4.715 4.550 0.010 0.000 0.324 305 Y C -1.139 174.671 175.900 -0.149 0.000 1.151 305 Y CA -1.012 56.944 58.100 -0.240 0.000 1.053 305 Y CB 1.229 39.360 38.460 -0.548 0.000 1.277 305 Y HN 0.338 nan 8.280 nan 0.000 0.432 306 E N 6.180 126.076 120.200 -0.506 0.000 2.152 306 E HA 0.323 4.680 4.350 0.011 0.000 0.285 306 E C -1.872 174.258 176.600 -0.783 0.000 1.043 306 E CA -0.420 55.697 56.400 -0.472 0.000 0.839 306 E CB 0.533 30.084 29.700 -0.249 0.000 1.069 306 E HN 0.450 nan 8.360 nan 0.000 0.399 307 F N 5.733 125.268 119.950 -0.691 0.000 2.445 307 F HA 0.248 4.781 4.527 0.010 0.000 0.348 307 F C -0.378 175.325 175.800 -0.162 0.000 1.125 307 F CA -0.661 57.045 58.000 -0.491 0.000 0.983 307 F CB 0.399 39.249 39.000 -0.251 0.000 1.198 307 F HN 0.661 nan 8.300 nan 0.000 0.436 308 H N 4.080 122.824 119.070 -0.542 0.000 2.692 308 H HA -0.191 4.371 4.556 0.010 0.000 0.316 308 H C 1.390 176.555 175.328 -0.271 0.000 1.176 308 H CA 1.137 56.912 56.048 -0.454 0.000 1.142 308 H CB -1.058 28.320 29.762 -0.640 0.000 1.475 308 H HN 1.189 nan 8.280 nan 0.000 0.423 309 G N -1.122 107.579 108.800 -0.166 0.000 2.159 309 G HA2 -0.294 3.673 3.960 0.011 0.000 0.256 309 G HA3 -0.294 3.673 3.960 0.011 0.000 0.256 309 G C 0.187 175.043 174.900 -0.072 0.000 0.977 309 G CA 0.270 45.311 45.100 -0.099 0.000 0.652 309 G HN 0.482 nan 8.290 nan 0.000 0.531 310 V N 0.462 120.307 119.914 -0.115 0.000 2.448 310 V HA 0.590 4.716 4.120 0.011 0.000 0.295 310 V C 0.282 176.284 176.094 -0.152 0.000 1.025 310 V CA -0.832 61.394 62.300 -0.123 0.000 0.859 310 V CB 1.844 33.539 31.823 -0.213 0.000 0.988 310 V HN 0.342 nan 8.190 nan 0.000 0.431 311 Q N 4.532 124.302 119.800 -0.050 0.000 2.344 311 Q HA 0.436 4.782 4.340 0.011 0.000 0.253 311 Q C -1.016 175.038 176.000 0.090 0.000 1.050 311 Q CA 0.313 56.119 55.803 0.006 0.000 0.912 311 Q CB 0.453 29.241 28.738 0.084 0.000 1.258 311 Q HN 0.676 nan 8.270 nan 0.000 0.443 312 L N 3.308 124.520 121.223 -0.017 0.000 2.325 312 L HA 0.537 4.883 4.340 0.011 0.000 0.279 312 L C 0.177 177.123 176.870 0.127 0.000 1.054 312 L CA -0.790 54.108 54.840 0.097 0.000 0.804 312 L CB 1.312 43.326 42.059 -0.075 0.000 1.200 312 L HN 0.474 nan 8.230 nan 0.000 0.436 313 K N 2.401 122.905 120.400 0.174 0.000 2.164 313 K HA 0.253 4.579 4.320 0.011 0.000 0.258 313 K C -0.381 176.254 176.600 0.057 0.000 0.951 313 K CA -0.851 55.416 56.287 -0.034 0.000 0.844 313 K CB 1.539 33.785 32.500 -0.423 0.000 1.099 313 K HN 0.428 nan 8.250 nan 0.000 0.435 314 K N 1.916 122.326 120.400 0.017 0.000 2.504 314 K HA -0.121 4.206 4.320 0.011 0.000 0.278 314 K C 0.536 177.174 176.600 0.063 0.000 1.025 314 K CA 1.716 58.023 56.287 0.033 0.000 1.093 314 K CB -0.166 32.341 32.500 0.012 0.000 0.873 314 K HN 0.865 nan 8.250 nan 0.000 0.483 315 G N 3.152 112.006 108.800 0.089 0.000 2.217 315 G HA2 -0.223 3.743 3.960 0.011 0.000 0.246 315 G HA3 -0.223 3.743 3.960 0.011 0.000 0.246 315 G C -0.331 174.681 174.900 0.187 0.000 0.990 315 G CA 0.162 45.330 45.100 0.113 0.000 0.627 315 G HN 0.740 nan 8.290 nan 0.000 0.522 316 D N 1.553 122.116 120.400 0.271 0.000 2.443 316 D HA 0.374 5.020 4.640 0.011 0.000 0.239 316 D C 0.916 177.448 176.300 0.387 0.000 1.136 316 D CA 0.575 54.839 54.000 0.440 0.000 0.879 316 D CB 0.504 41.748 40.800 0.740 0.000 1.195 316 D HN 0.521 nan 8.370 nan 0.000 0.443 317 Q N 0.847 120.856 119.800 0.348 0.000 2.230 317 Q HA 0.591 4.937 4.340 0.011 0.000 0.248 317 Q C -0.316 175.906 176.000 0.370 0.000 0.915 317 Q CA -0.554 55.411 55.803 0.270 0.000 0.900 317 Q CB 2.313 31.135 28.738 0.141 0.000 1.229 317 Q HN 0.468 nan 8.270 nan 0.000 0.439 318 I N 2.579 123.333 120.570 0.306 0.000 2.478 318 I HA 0.246 4.423 4.170 0.011 0.000 0.287 318 I C -1.619 174.595 176.117 0.163 0.000 1.042 318 I CA -1.082 60.417 61.300 0.332 0.000 1.067 318 I CB 1.241 39.439 38.000 0.330 0.000 1.233 318 I HN 0.493 nan 8.210 nan 0.000 0.431 319 L N 8.366 129.708 121.223 0.199 0.000 2.319 319 L HA 0.429 4.776 4.340 0.011 0.000 0.280 319 L C -1.177 175.754 176.870 0.102 0.000 1.099 319 L CA 0.290 55.213 54.840 0.140 0.000 0.828 319 L CB 0.790 42.974 42.059 0.209 0.000 1.150 319 L HN 0.552 nan 8.230 nan 0.000 0.442 320 L N 7.676 128.929 121.223 0.050 0.000 2.457 320 L HA 0.402 4.748 4.340 0.011 0.000 0.252 320 L C -2.263 174.691 176.870 0.140 0.000 1.132 320 L CA -1.617 53.196 54.840 -0.045 0.000 0.938 320 L CB 1.034 42.796 42.059 -0.495 0.000 1.246 320 L HN 0.492 nan 8.230 nan 0.000 0.476 321 P HA 0.160 nan 4.420 nan 0.000 0.275 321 P C 0.189 177.518 177.300 0.048 0.000 1.276 321 P CA -0.223 62.928 63.100 0.085 0.000 0.782 321 P CB 1.169 32.932 31.700 0.106 0.000 0.851 322 Q N 2.633 122.466 119.800 0.055 0.000 2.152 322 Q HA -0.210 4.136 4.340 0.011 0.000 0.206 322 Q C 1.911 177.859 176.000 -0.086 0.000 0.985 322 Q CA 1.761 57.568 55.803 0.006 0.000 0.863 322 Q CB -0.594 28.117 28.738 -0.046 0.000 0.904 322 Q HN 0.505 nan 8.270 nan 0.000 0.422 323 M N -0.323 119.167 119.600 -0.182 0.000 2.144 323 M HA -0.227 4.260 4.480 0.011 0.000 0.260 323 M C 1.414 177.610 176.300 -0.174 0.000 1.067 323 M CA 1.585 56.734 55.300 -0.251 0.000 1.095 323 M CB -0.018 32.313 32.600 -0.448 0.000 1.365 323 M HN 0.296 nan 8.290 nan 0.000 0.406 324 L N -0.746 120.409 121.223 -0.112 0.000 2.313 324 L HA -0.100 4.246 4.340 0.011 0.000 0.214 324 L C 2.346 179.177 176.870 -0.066 0.000 1.119 324 L CA 0.456 55.255 54.840 -0.069 0.000 0.809 324 L CB -0.392 41.654 42.059 -0.021 0.000 0.933 324 L HN 0.313 nan 8.230 nan 0.000 0.449 325 S N 0.380 116.049 115.700 -0.053 0.000 2.356 325 S HA -0.144 4.332 4.470 0.011 0.000 0.223 325 S C 1.962 176.529 174.600 -0.054 0.000 1.032 325 S CA 1.475 59.645 58.200 -0.050 0.000 1.005 325 S CB -0.541 62.635 63.200 -0.039 0.000 0.867 325 S HN 0.590 nan 8.310 nan 0.000 0.449 326 G N 0.812 109.584 108.800 -0.047 0.000 2.572 326 G HA2 0.040 4.007 3.960 0.011 0.000 0.216 326 G HA3 0.040 4.007 3.960 0.011 0.000 0.216 326 G C 1.135 175.982 174.900 -0.087 0.000 1.133 326 G CA 0.151 45.225 45.100 -0.042 0.000 0.791 326 G HN 0.440 nan 8.290 nan 0.000 0.538 327 L N 0.175 121.335 121.223 -0.105 0.000 2.509 327 L HA 0.152 4.498 4.340 0.011 0.000 0.222 327 L C 0.658 177.471 176.870 -0.096 0.000 1.123 327 L CA -0.243 54.528 54.840 -0.116 0.000 0.856 327 L CB -0.019 41.969 42.059 -0.118 0.000 0.985 327 L HN 0.026 nan 8.230 nan 0.000 0.456 328 D N 1.760 122.110 120.400 -0.084 0.000 2.401 328 D HA -0.093 4.554 4.640 0.011 0.000 0.254 328 D C 1.390 177.643 176.300 -0.079 0.000 1.192 328 D CA 0.108 54.060 54.000 -0.079 0.000 0.885 328 D CB 1.032 41.787 40.800 -0.075 0.000 1.147 328 D HN 0.225 nan 8.370 nan 0.000 0.478 329 E N 4.827 124.979 120.200 -0.081 0.000 2.338 329 E HA -0.207 4.149 4.350 0.011 0.000 0.197 329 E C 0.977 177.537 176.600 -0.067 0.000 1.007 329 E CA 0.701 57.053 56.400 -0.080 0.000 0.849 329 E CB -0.102 29.549 29.700 -0.082 0.000 0.774 329 E HN 0.525 nan 8.360 nan 0.000 0.506 330 R N 0.337 120.799 120.500 -0.064 0.000 2.235 330 R HA 0.025 4.371 4.340 0.011 0.000 0.213 330 R C 1.968 178.237 176.300 -0.052 0.000 1.059 330 R CA 1.199 57.266 56.100 -0.056 0.000 0.997 330 R CB 0.069 30.334 30.300 -0.059 0.000 0.884 330 R HN 0.319 nan 8.270 nan 0.000 0.462 331 E N -0.300 119.866 120.200 -0.056 0.000 2.290 331 E HA 0.104 4.461 4.350 0.011 0.000 0.197 331 E C -0.082 176.492 176.600 -0.044 0.000 0.948 331 E CA 0.317 56.687 56.400 -0.050 0.000 0.895 331 E CB 0.499 30.166 29.700 -0.054 0.000 0.865 331 E HN 0.226 nan 8.360 nan 0.000 0.486 332 N N 0.424 119.093 118.700 -0.053 0.000 2.397 332 N HA 0.295 5.042 4.740 0.011 0.000 0.291 332 N C -1.155 174.314 175.510 -0.068 0.000 1.065 332 N CA -0.195 52.825 53.050 -0.051 0.000 0.884 332 N CB 2.183 40.639 38.487 -0.052 0.000 1.551 332 N HN -0.039 nan 8.380 nan 0.000 0.487 333 A N 1.440 124.225 122.820 -0.059 0.000 2.445 333 A HA 0.510 4.837 4.320 0.011 0.000 0.242 333 A C 0.988 178.500 177.584 -0.121 0.000 1.075 333 A CA 0.476 52.467 52.037 -0.075 0.000 0.777 333 A CB -0.129 18.842 19.000 -0.048 0.000 1.013 333 A HN 1.221 nan 8.150 nan 0.000 0.493 334 A N 2.634 125.340 122.820 -0.190 0.000 2.466 334 A HA -0.088 4.238 4.320 0.011 0.000 0.295 334 A C -0.800 176.573 177.584 -0.351 0.000 1.465 334 A CA 0.670 52.465 52.037 -0.403 0.000 0.744 334 A CB -1.469 17.202 19.000 -0.548 0.000 1.098 334 A HN 0.743 nan 8.150 nan 0.000 0.402 335 P HA -0.151 nan 4.420 nan 0.000 0.222 335 P C 1.268 178.458 177.300 -0.184 0.000 1.147 335 P CA 1.075 64.071 63.100 -0.174 0.000 0.790 335 P CB -0.050 31.565 31.700 -0.142 0.000 0.780 336 M N -1.386 118.104 119.600 -0.183 0.000 2.558 336 M HA 0.031 4.518 4.480 0.011 0.000 0.255 336 M C 0.874 177.172 176.300 -0.004 0.000 1.113 336 M CA 0.316 55.547 55.300 -0.114 0.000 1.097 336 M CB -1.683 30.890 32.600 -0.047 0.000 1.426 336 M HN 0.128 nan 8.290 nan 0.000 0.488 337 H N -0.013 118.995 119.070 -0.104 0.000 2.683 337 H HA 0.306 4.868 4.556 0.010 0.000 0.339 337 H C -0.271 174.964 175.328 -0.155 0.000 1.081 337 H CA -0.810 55.189 56.048 -0.082 0.000 1.432 337 H CB 1.482 31.225 29.762 -0.033 0.000 1.462 337 H HN -0.164 nan 8.280 nan 0.000 0.557 338 V N 3.803 123.667 119.914 -0.084 0.000 2.385 338 V HA 0.023 4.149 4.120 0.011 0.000 0.269 338 V C 0.100 176.143 176.094 -0.084 0.000 1.043 338 V CA -0.002 62.139 62.300 -0.266 0.000 0.906 338 V CB 0.983 32.356 31.823 -0.750 0.000 0.995 338 V HN 0.784 nan 8.190 nan 0.000 0.467 339 D N 4.165 124.532 120.400 -0.056 0.000 2.473 339 D HA 0.322 4.969 4.640 0.011 0.000 0.253 339 D C 0.357 176.722 176.300 0.108 0.000 1.233 339 D CA -0.505 53.490 54.000 -0.009 0.000 0.908 339 D CB 1.304 42.131 40.800 0.044 0.000 1.170 339 D HN 0.251 nan 8.370 nan 0.000 0.558 340 F N 1.201 121.240 119.950 0.147 0.000 2.546 340 F HA -0.015 4.518 4.527 0.009 0.000 0.298 340 F C 2.238 178.088 175.800 0.083 0.000 1.120 340 F CA 0.372 58.443 58.000 0.117 0.000 1.456 340 F CB -0.352 38.734 39.000 0.143 0.000 1.088 340 F HN 0.240 nan 8.300 nan 0.000 0.572 341 S N -0.927 114.908 115.700 0.226 0.000 2.577 341 S HA 0.122 4.598 4.470 0.011 0.000 0.219 341 S C 0.712 175.374 174.600 0.104 0.000 0.962 341 S CA -0.426 57.860 58.200 0.144 0.000 0.921 341 S CB -0.138 63.125 63.200 0.105 0.000 0.789 341 S HN 0.142 nan 8.310 nan 0.000 0.497 342 R N 2.397 122.961 120.500 0.106 0.000 2.523 342 R HA -0.072 4.275 4.340 0.011 0.000 0.281 342 R C 1.756 178.096 176.300 0.066 0.000 0.969 342 R CA 0.151 56.296 56.100 0.074 0.000 1.093 342 R CB 0.225 30.567 30.300 0.070 0.000 0.917 342 R HN 0.474 nan 8.270 nan 0.000 0.408 343 Q N 3.082 122.911 119.800 0.049 0.000 2.172 343 Q HA -0.110 4.236 4.340 0.011 0.000 0.200 343 Q C -0.027 175.996 176.000 0.038 0.000 0.964 343 Q CA 1.416 57.245 55.803 0.042 0.000 0.855 343 Q CB 0.326 29.083 28.738 0.032 0.000 0.918 343 Q HN 0.371 nan 8.270 nan 0.000 0.444 344 K N 0.773 121.193 120.400 0.033 0.000 2.613 344 K HA 0.335 4.661 4.320 0.011 0.000 0.248 344 K C -1.824 174.795 176.600 0.030 0.000 0.959 344 K CA -0.449 55.854 56.287 0.027 0.000 0.855 344 K CB 2.137 34.645 32.500 0.013 0.000 1.143 344 K HN -0.029 nan 8.250 nan 0.000 0.437 345 V N 3.525 123.467 119.914 0.047 0.000 2.334 345 V HA 0.198 4.324 4.120 0.011 0.000 0.267 345 V C -0.290 175.833 176.094 0.049 0.000 1.040 345 V CA -0.424 61.918 62.300 0.071 0.000 0.866 345 V CB 1.039 32.936 31.823 0.123 0.000 1.019 345 V HN 0.694 nan 8.190 nan 0.000 0.468 346 S N 4.901 120.613 115.700 0.020 0.000 2.457 346 S HA 0.735 5.212 4.470 0.011 0.000 0.289 346 S C -0.449 174.159 174.600 0.013 0.000 1.163 346 S CA -0.521 57.657 58.200 -0.036 0.000 1.078 346 S CB 0.655 63.830 63.200 -0.042 0.000 0.987 346 S HN 1.080 nan 8.310 nan 0.000 0.482 347 H N -1.110 117.930 119.070 -0.050 0.000 2.967 347 H HA 0.591 5.154 4.556 0.011 0.000 0.318 347 H C -0.574 174.716 175.328 -0.064 0.000 1.375 347 H CA -0.890 55.112 56.048 -0.077 0.000 1.132 347 H CB 0.582 30.283 29.762 -0.102 0.000 1.848 347 H HN 0.344 nan 8.280 nan 0.000 0.524 348 T N -1.918 112.710 114.554 0.124 0.000 3.448 348 T HA 0.189 4.546 4.350 0.011 0.000 0.271 348 T C 0.331 175.090 174.700 0.098 0.000 1.002 348 T CA 0.028 62.183 62.100 0.091 0.000 0.995 348 T CB -0.402 68.478 68.868 0.020 0.000 1.153 348 T HN 0.632 nan 8.240 nan 0.000 0.510 349 T N 1.164 115.830 114.554 0.187 0.000 2.867 349 T HA 0.063 4.419 4.350 0.011 0.000 0.268 349 T C 0.519 174.996 174.700 -0.372 0.000 1.057 349 T CA 1.153 63.080 62.100 -0.289 0.000 1.136 349 T CB -0.361 68.063 68.868 -0.741 0.000 0.874 349 T HN 0.510 nan 8.240 nan 0.000 0.466 350 F N 1.146 121.101 119.950 0.008 0.000 2.660 350 F HA 0.458 4.991 4.527 0.009 0.000 0.302 350 F C 1.636 177.398 175.800 -0.063 0.000 1.103 350 F CA -0.187 57.785 58.000 -0.046 0.000 1.340 350 F CB -0.477 38.494 39.000 -0.049 0.000 1.048 350 F HN 0.290 nan 8.300 nan 0.000 0.551 351 G N -0.037 108.791 108.800 0.047 0.000 2.627 351 G HA2 -0.048 3.918 3.960 0.011 0.000 0.214 351 G HA3 -0.048 3.918 3.960 0.011 0.000 0.214 351 G C -1.476 173.438 174.900 0.024 0.000 1.331 351 G CA -0.584 44.463 45.100 -0.088 0.000 0.891 351 G HN 0.532 nan 8.290 nan 0.000 0.539 352 H N -1.103 117.843 119.070 -0.206 0.000 3.094 352 H HA 0.671 5.233 4.556 0.009 0.000 0.335 352 H C 0.513 175.828 175.328 -0.022 0.000 1.254 352 H CA 1.904 57.913 56.048 -0.064 0.000 1.240 352 H CB 1.215 30.991 29.762 0.023 0.000 1.936 352 H HN 2.695 nan 8.280 nan 0.000 0.536 353 G N 1.167 109.688 108.800 -0.466 0.000 2.584 353 G HA2 -0.238 3.728 3.960 0.011 0.000 0.229 353 G HA3 -0.238 3.728 3.960 0.011 0.000 0.229 353 G C 1.103 175.934 174.900 -0.115 0.000 1.320 353 G CA 0.546 45.515 45.100 -0.218 0.000 0.891 353 G HN 1.420 nan 8.290 nan 0.000 0.573 354 S N -1.121 114.540 115.700 -0.064 0.000 2.474 354 S HA -0.026 4.450 4.470 0.011 0.000 0.235 354 S C 1.320 175.751 174.600 -0.282 0.000 0.997 354 S CA 1.815 59.901 58.200 -0.189 0.000 0.949 354 S CB -0.207 62.820 63.200 -0.289 0.000 0.766 354 S HN 0.742 nan 8.310 nan 0.000 0.517 355 H N 0.391 119.428 119.070 -0.055 0.000 2.520 355 H HA 0.350 4.913 4.556 0.011 0.000 0.284 355 H C 0.287 175.573 175.328 -0.070 0.000 1.037 355 H CA -0.579 55.439 56.048 -0.049 0.000 1.168 355 H CB -0.046 29.697 29.762 -0.031 0.000 1.497 355 H HN 0.319 nan 8.280 nan 0.000 0.547 356 L N 1.876 123.091 121.223 -0.014 0.000 2.693 356 L HA -0.128 4.219 4.340 0.011 0.000 0.292 356 L C 0.585 177.444 176.870 -0.017 0.000 1.243 356 L CA 0.235 55.059 54.840 -0.026 0.000 0.903 356 L CB 0.098 42.127 42.059 -0.050 0.000 1.160 356 L HN 0.311 nan 8.230 nan 0.000 0.496 357 C N 6.385 125.688 119.300 0.006 0.000 2.419 357 C HA -0.019 4.447 4.460 0.011 0.000 0.398 357 C C 1.934 176.860 174.990 -0.108 0.000 1.498 357 C CA -0.153 58.860 59.018 -0.009 0.000 1.494 357 C CB -1.486 26.298 27.740 0.073 0.000 2.485 357 C HN 0.921 nan 8.230 nan 0.000 0.608 358 L N 5.111 126.297 121.223 -0.062 0.000 2.291 358 L HA 0.084 4.430 4.340 0.011 0.000 0.214 358 L C 2.443 179.248 176.870 -0.109 0.000 1.120 358 L CA 1.492 56.291 54.840 -0.068 0.000 0.799 358 L CB -0.405 41.648 42.059 -0.010 0.000 0.925 358 L HN 0.957 nan 8.230 nan 0.000 0.446 359 G N -0.611 108.115 108.800 -0.122 0.000 3.141 359 G HA2 -0.052 3.914 3.960 0.011 0.000 0.218 359 G HA3 -0.052 3.914 3.960 0.011 0.000 0.218 359 G C 1.357 176.082 174.900 -0.291 0.000 1.170 359 G CA 0.064 45.091 45.100 -0.123 0.000 0.769 359 G HN 0.533 nan 8.290 nan 0.000 0.546 360 Q N -0.200 119.236 119.800 -0.607 0.000 2.124 360 Q HA -0.180 4.166 4.340 0.011 0.000 0.202 360 Q C 1.824 177.335 176.000 -0.816 0.000 0.977 360 Q CA 1.385 56.459 55.803 -1.216 0.000 0.850 360 Q CB -0.500 27.247 28.738 -1.653 0.000 0.901 360 Q HN 0.466 nan 8.270 nan 0.000 0.429 361 H N 0.293 119.184 119.070 -0.299 0.000 2.395 361 H HA -0.031 4.531 4.556 0.010 0.000 0.299 361 H C 2.136 177.410 175.328 -0.090 0.000 1.070 361 H CA 1.277 57.227 56.048 -0.163 0.000 1.356 361 H CB -0.143 29.554 29.762 -0.109 0.000 1.401 361 H HN 0.262 nan 8.280 nan 0.000 0.524 362 L N 1.219 122.449 121.223 0.011 0.000 2.056 362 L HA -0.019 4.327 4.340 0.011 0.000 0.207 362 L C 2.527 179.422 176.870 0.041 0.000 1.078 362 L CA 1.697 56.553 54.840 0.026 0.000 0.749 362 L CB -0.808 41.260 42.059 0.014 0.000 0.901 362 L HN 0.165 nan 8.230 nan 0.000 0.433 363 A N -0.348 122.478 122.820 0.009 0.000 1.877 363 A HA -0.212 4.114 4.320 0.011 0.000 0.216 363 A C 2.425 180.106 177.584 0.162 0.000 1.186 363 A CA 1.754 53.857 52.037 0.111 0.000 0.620 363 A CB -0.582 18.522 19.000 0.173 0.000 0.822 363 A HN 0.479 nan 8.150 nan 0.000 0.443 364 R N -1.271 119.292 120.500 0.105 0.000 2.091 364 R HA -0.165 4.182 4.340 0.011 0.000 0.238 364 R C 2.455 178.846 176.300 0.151 0.000 1.136 364 R CA 1.718 57.906 56.100 0.147 0.000 0.959 364 R CB -0.269 30.094 30.300 0.106 0.000 0.856 364 R HN 0.397 nan 8.270 nan 0.000 0.437 365 R N 1.280 121.858 120.500 0.129 0.000 2.075 365 R HA -0.098 4.248 4.340 0.011 0.000 0.232 365 R C 1.795 178.214 176.300 0.199 0.000 1.126 365 R CA 1.581 57.763 56.100 0.138 0.000 0.963 365 R CB -0.130 30.233 30.300 0.105 0.000 0.858 365 R HN 0.291 nan 8.270 nan 0.000 0.435 366 E N -0.376 119.965 120.200 0.236 0.000 2.085 366 E HA -0.195 4.161 4.350 0.011 0.000 0.194 366 E C 1.957 178.808 176.600 0.418 0.000 0.994 366 E CA 1.600 58.244 56.400 0.407 0.000 0.801 366 E CB -0.182 29.754 29.700 0.393 0.000 0.743 366 E HN 0.344 nan 8.360 nan 0.000 0.453 367 I N 0.775 121.542 120.570 0.329 0.000 2.142 367 I HA -0.276 3.901 4.170 0.011 0.000 0.240 367 I C 2.346 178.589 176.117 0.210 0.000 1.078 367 I CA 1.098 62.581 61.300 0.304 0.000 1.343 367 I CB -0.175 38.032 38.000 0.344 0.000 1.046 367 I HN 0.080 nan 8.210 nan 0.000 0.405 368 I N -0.196 120.482 120.570 0.180 0.000 2.179 368 I HA -0.250 3.927 4.170 0.011 0.000 0.242 368 I C 2.514 178.702 176.117 0.118 0.000 1.088 368 I CA 1.118 62.493 61.300 0.125 0.000 1.357 368 I CB -0.313 37.751 38.000 0.107 0.000 1.051 368 I HN 0.009 nan 8.210 nan 0.000 0.409 369 V N 0.482 120.488 119.914 0.154 0.000 2.332 369 V HA -0.311 3.815 4.120 0.011 0.000 0.248 369 V C 2.504 178.674 176.094 0.126 0.000 1.055 369 V CA 2.517 64.908 62.300 0.152 0.000 1.038 369 V CB -0.912 31.040 31.823 0.215 0.000 0.651 369 V HN 0.478 nan 8.190 nan 0.000 0.450 370 T N 0.291 114.920 114.554 0.125 0.000 2.708 370 T HA -0.131 4.226 4.350 0.011 0.000 0.266 370 T C 1.871 176.578 174.700 0.012 0.000 1.037 370 T CA 1.604 63.718 62.100 0.022 0.000 1.146 370 T CB -0.285 68.581 68.868 -0.003 0.000 0.865 370 T HN 0.298 nan 8.240 nan 0.000 0.435 371 L N 0.296 121.537 121.223 0.030 0.000 2.056 371 L HA -0.090 4.256 4.340 0.011 0.000 0.207 371 L C 2.665 179.570 176.870 0.058 0.000 1.078 371 L CA 1.397 56.249 54.840 0.021 0.000 0.749 371 L CB -0.436 41.632 42.059 0.014 0.000 0.901 371 L HN 0.214 nan 8.230 nan 0.000 0.433 372 K N -0.382 120.052 120.400 0.055 0.000 2.057 372 K HA -0.171 4.155 4.320 0.011 0.000 0.207 372 K C 2.144 178.770 176.600 0.043 0.000 1.049 372 K CA 1.200 57.517 56.287 0.049 0.000 0.931 372 K CB -0.008 32.521 32.500 0.049 0.000 0.714 372 K HN 0.188 nan 8.250 nan 0.000 0.440 373 E N -0.022 120.204 120.200 0.044 0.000 2.072 373 E HA -0.172 4.184 4.350 0.011 0.000 0.190 373 E C 1.674 178.254 176.600 -0.033 0.000 0.982 373 E CA 0.680 57.086 56.400 0.009 0.000 0.803 373 E CB -0.204 29.511 29.700 0.025 0.000 0.755 373 E HN 0.445 nan 8.360 nan 0.000 0.453 374 W N 1.479 122.664 121.300 -0.191 0.000 2.355 374 W HA -0.125 4.541 4.660 0.010 0.000 0.309 374 W C 1.873 178.276 176.519 -0.193 0.000 1.206 374 W CA 1.026 58.202 57.345 -0.281 0.000 1.284 374 W CB -0.386 28.824 29.460 -0.416 0.000 1.145 374 W HN 0.031 nan 8.180 nan 0.000 0.502 375 L N 0.602 121.934 121.223 0.182 0.000 2.201 375 L HA -0.208 4.138 4.340 0.011 0.000 0.212 375 L C 2.513 179.408 176.870 0.041 0.000 1.105 375 L CA 1.833 56.770 54.840 0.162 0.000 0.775 375 L CB -0.963 41.188 42.059 0.153 0.000 0.913 375 L HN -0.021 nan 8.230 nan 0.000 0.440 376 T N -4.045 110.502 114.554 -0.012 0.000 3.035 376 T HA 0.016 4.372 4.350 0.011 0.000 0.259 376 T C 1.991 176.633 174.700 -0.097 0.000 1.078 376 T CA 0.108 62.185 62.100 -0.038 0.000 1.132 376 T CB 0.064 68.918 68.868 -0.023 0.000 0.900 376 T HN 0.140 nan 8.240 nan 0.000 0.480 377 R N 0.879 121.264 120.500 -0.192 0.000 2.146 377 R HA 0.416 4.763 4.340 0.011 0.000 0.206 377 R C 0.800 176.877 176.300 -0.371 0.000 1.049 377 R CA 0.500 56.437 56.100 -0.271 0.000 1.029 377 R CB 0.043 30.140 30.300 -0.339 0.000 0.949 377 R HN 0.439 nan 8.270 nan 0.000 0.471 378 I N 3.015 123.264 120.570 -0.534 0.000 2.833 378 I HA 0.170 4.346 4.170 0.011 0.000 0.286 378 I C -1.789 174.260 176.117 -0.112 0.000 1.287 378 I CA -1.444 59.505 61.300 -0.586 0.000 1.046 378 I CB 1.975 39.144 38.000 -1.386 0.000 1.612 378 I HN -0.163 nan 8.210 nan 0.000 0.585 379 P HA -0.086 nan 4.420 nan 0.000 0.219 379 P C 0.264 177.675 177.300 0.185 0.000 1.150 379 P CA 1.231 64.414 63.100 0.138 0.000 0.814 379 P CB 0.385 32.116 31.700 0.053 0.000 0.787 380 D N 0.033 120.531 120.400 0.164 0.000 2.414 380 D HA 0.377 5.024 4.640 0.011 0.000 0.232 380 D C -0.849 175.619 176.300 0.280 0.000 1.070 380 D CA -0.698 53.366 54.000 0.106 0.000 0.839 380 D CB 0.331 41.176 40.800 0.076 0.000 1.079 380 D HN -0.072 nan 8.370 nan 0.000 0.521 381 F N 0.281 120.309 119.950 0.130 0.000 2.645 381 F HA 0.784 5.316 4.527 0.010 0.000 0.310 381 F C -0.857 175.023 175.800 0.134 0.000 1.102 381 F CA -0.943 57.192 58.000 0.224 0.000 0.952 381 F CB 1.218 40.392 39.000 0.289 0.000 1.326 381 F HN 0.007 nan 8.300 nan 0.000 0.456 382 S N 1.384 117.257 115.700 0.288 0.000 2.627 382 S HA 0.631 5.108 4.470 0.011 0.000 0.283 382 S C -0.959 173.751 174.600 0.183 0.000 1.127 382 S CA -0.812 57.457 58.200 0.114 0.000 0.863 382 S CB 1.785 65.025 63.200 0.067 0.000 1.121 382 S HN 0.581 nan 8.310 nan 0.000 0.479 383 I N 2.137 122.763 120.570 0.093 0.000 2.648 383 I HA 0.157 4.334 4.170 0.011 0.000 0.284 383 I C 1.070 177.232 176.117 0.075 0.000 1.153 383 I CA -0.272 61.079 61.300 0.085 0.000 1.426 383 I CB -0.254 37.769 38.000 0.039 0.000 1.381 383 I HN 0.816 nan 8.210 nan 0.000 0.571 384 A N 9.607 132.473 122.820 0.076 0.000 2.567 384 A HA 0.195 4.522 4.320 0.011 0.000 0.240 384 A C -1.936 175.666 177.584 0.030 0.000 1.053 384 A CA -0.644 51.422 52.037 0.047 0.000 0.755 384 A CB -0.950 18.073 19.000 0.037 0.000 0.978 384 A HN 0.539 nan 8.150 nan 0.000 0.507 385 P HA 0.232 nan 4.420 nan 0.000 0.268 385 P C 1.028 178.333 177.300 0.010 0.000 1.204 385 P CA 1.323 64.431 63.100 0.012 0.000 0.768 385 P CB 0.838 32.543 31.700 0.008 0.000 0.842 386 G N 1.710 110.515 108.800 0.008 0.000 2.284 386 G HA2 -0.228 3.738 3.960 0.011 0.000 0.247 386 G HA3 -0.228 3.738 3.960 0.011 0.000 0.247 386 G C 0.413 175.318 174.900 0.008 0.000 1.012 386 G CA 0.131 45.235 45.100 0.007 0.000 0.618 386 G HN 0.894 nan 8.290 nan 0.000 0.521 387 A N 0.598 123.425 122.820 0.012 0.000 2.450 387 A HA 0.608 4.935 4.320 0.011 0.000 0.255 387 A C 0.339 177.930 177.584 0.011 0.000 1.096 387 A CA 0.409 52.455 52.037 0.015 0.000 0.778 387 A CB 0.340 19.354 19.000 0.024 0.000 1.031 387 A HN 0.344 nan 8.150 nan 0.000 0.494 388 Q N 2.506 122.310 119.800 0.008 0.000 2.357 388 Q HA 0.299 4.645 4.340 0.011 0.000 0.266 388 Q C -0.577 175.421 176.000 -0.003 0.000 1.021 388 Q CA -0.594 55.208 55.803 -0.001 0.000 0.784 388 Q CB 1.392 30.128 28.738 -0.003 0.000 1.243 388 Q HN 0.622 nan 8.270 nan 0.000 0.465 389 I N 2.861 123.425 120.570 -0.010 0.000 2.598 389 I HA 0.011 4.188 4.170 0.011 0.000 0.284 389 I C 0.602 176.689 176.117 -0.050 0.000 1.140 389 I CA 0.223 61.520 61.300 -0.004 0.000 1.420 389 I CB 0.085 38.096 38.000 0.019 0.000 1.387 389 I HN 0.313 nan 8.210 nan 0.000 0.553 390 Q N 6.383 126.189 119.800 0.009 0.000 2.293 390 Q HA 0.431 4.778 4.340 0.011 0.000 0.261 390 Q C -0.492 175.606 176.000 0.162 0.000 0.960 390 Q CA -0.432 55.386 55.803 0.025 0.000 0.882 390 Q CB 1.838 30.602 28.738 0.044 0.000 1.275 390 Q HN 0.574 nan 8.270 nan 0.000 0.445 391 H N 0.567 119.701 119.070 0.107 0.000 2.544 391 H HA 0.491 5.053 4.556 0.011 0.000 0.342 391 H C -0.063 175.349 175.328 0.140 0.000 1.185 391 H CA -0.896 55.242 56.048 0.150 0.000 1.264 391 H CB 1.731 31.659 29.762 0.277 0.000 1.607 391 H HN 0.408 nan 8.280 nan 0.000 0.550 392 K N 0.179 120.750 120.400 0.285 0.000 2.385 392 K HA 0.593 4.919 4.320 0.011 0.000 0.248 392 K C -1.131 175.628 176.600 0.265 0.000 0.955 392 K CA -0.963 55.456 56.287 0.220 0.000 0.816 392 K CB 2.491 35.078 32.500 0.146 0.000 1.250 392 K HN 0.367 nan 8.250 nan 0.000 0.434 393 S N 0.059 115.921 115.700 0.269 0.000 2.513 393 S HA 0.872 5.349 4.470 0.011 0.000 0.299 393 S C -0.531 174.248 174.600 0.298 0.000 1.087 393 S CA 0.210 58.616 58.200 0.344 0.000 1.012 393 S CB 1.391 64.830 63.200 0.399 0.000 1.044 393 S HN 1.023 nan 8.310 nan 0.000 0.485 394 G N 2.841 111.805 108.800 0.273 0.000 2.441 394 G HA2 0.198 4.164 3.960 0.011 0.000 0.225 394 G HA3 0.198 4.164 3.960 0.011 0.000 0.225 394 G C 0.276 175.232 174.900 0.093 0.000 1.200 394 G CA -0.207 44.978 45.100 0.142 0.000 0.947 394 G HN 0.606 nan 8.290 nan 0.000 0.484 395 I N 0.164 120.792 120.570 0.098 0.000 2.252 395 I HA 0.028 4.204 4.170 0.011 0.000 0.245 395 I C 0.543 176.678 176.117 0.030 0.000 1.102 395 I CA 1.155 62.491 61.300 0.060 0.000 1.385 395 I CB -0.124 37.883 38.000 0.012 0.000 1.064 395 I HN 0.012 nan 8.210 nan 0.000 0.414 396 V N 1.189 121.129 119.914 0.043 0.000 2.326 396 V HA 0.253 4.379 4.120 0.011 0.000 0.281 396 V C 0.039 176.184 176.094 0.085 0.000 1.015 396 V CA -0.561 61.766 62.300 0.045 0.000 0.823 396 V CB 1.047 32.897 31.823 0.045 0.000 1.009 396 V HN 0.101 nan 8.190 nan 0.000 0.436 397 S N 2.812 118.565 115.700 0.087 0.000 2.603 397 S HA 0.805 5.281 4.470 0.011 0.000 0.268 397 S C 0.595 175.358 174.600 0.271 0.000 1.317 397 S CA 0.297 58.605 58.200 0.179 0.000 1.012 397 S CB 1.529 64.805 63.200 0.127 0.000 0.926 397 S HN 1.130 nan 8.310 nan 0.000 0.539 398 G N -0.298 108.636 108.800 0.224 0.000 2.554 398 G HA2 0.522 4.489 3.960 0.011 0.000 0.306 398 G HA3 0.522 4.489 3.960 0.011 0.000 0.306 398 G C -1.883 172.809 174.900 -0.346 0.000 1.320 398 G CA -0.531 44.480 45.100 -0.148 0.000 0.800 398 G HN 0.628 nan 8.290 nan 0.000 0.481 399 V N 0.843 120.465 119.914 -0.486 0.000 2.417 399 V HA 0.339 4.465 4.120 0.011 0.000 0.291 399 V C 1.297 177.337 176.094 -0.090 0.000 1.024 399 V CA -0.255 61.876 62.300 -0.281 0.000 0.861 399 V CB 1.308 32.875 31.823 -0.427 0.000 0.985 399 V HN 0.950 nan 8.190 nan 0.000 0.436 400 Q N 3.574 123.383 119.800 0.014 0.000 2.050 400 Q HA 0.077 4.423 4.340 0.011 0.000 0.202 400 Q C 0.619 176.624 176.000 0.009 0.000 0.980 400 Q CA 1.707 57.522 55.803 0.020 0.000 0.840 400 Q CB 0.251 29.017 28.738 0.046 0.000 0.898 400 Q HN 0.965 nan 8.270 nan 0.000 0.424 401 A N -0.529 122.302 122.820 0.018 0.000 2.599 401 A HA 0.520 4.846 4.320 0.011 0.000 0.294 401 A C -2.047 175.561 177.584 0.039 0.000 1.055 401 A CA -0.672 51.381 52.037 0.027 0.000 0.683 401 A CB 1.362 20.380 19.000 0.030 0.000 1.278 401 A HN 0.170 nan 8.150 nan 0.000 0.412 402 L N 2.520 123.782 121.223 0.064 0.000 2.481 402 L HA 0.480 4.827 4.340 0.011 0.000 0.255 402 L C -2.578 174.359 176.870 0.111 0.000 1.192 402 L CA -1.607 53.279 54.840 0.077 0.000 0.924 402 L CB 1.633 43.738 42.059 0.076 0.000 1.179 402 L HN 0.433 nan 8.230 nan 0.000 0.491 403 P HA 0.172 nan 4.420 nan 0.000 0.269 403 P C -0.862 176.520 177.300 0.136 0.000 1.252 403 P CA 0.257 63.418 63.100 0.102 0.000 0.780 403 P CB 0.632 32.371 31.700 0.064 0.000 0.829 404 L N 4.190 125.539 121.223 0.211 0.000 2.330 404 L HA 0.694 5.040 4.340 0.011 0.000 0.271 404 L C 0.513 177.558 176.870 0.291 0.000 1.013 404 L CA -1.233 53.800 54.840 0.321 0.000 0.816 404 L CB 2.160 44.494 42.059 0.458 0.000 1.287 404 L HN 0.192 nan 8.230 nan 0.000 0.435 405 V N -1.188 118.918 119.914 0.320 0.000 2.876 405 V HA 0.800 4.927 4.120 0.011 0.000 0.312 405 V C -1.499 174.827 176.094 0.387 0.000 1.085 405 V CA -0.595 61.776 62.300 0.119 0.000 0.945 405 V CB 1.672 33.509 31.823 0.023 0.000 1.017 405 V HN 0.959 nan 8.190 nan 0.000 0.428 406 W N 1.193 122.570 121.300 0.128 0.000 3.066 406 W HA 0.749 5.416 4.660 0.012 0.000 0.330 406 W C -1.540 175.020 176.519 0.068 0.000 1.253 406 W CA -0.756 56.661 57.345 0.122 0.000 1.187 406 W CB 0.930 30.491 29.460 0.169 0.000 1.434 406 W HN 0.720 nan 8.180 nan 0.000 0.572 407 D N 2.008 122.564 120.400 0.259 0.000 2.316 407 D HA 0.343 4.989 4.640 0.011 0.000 0.245 407 D C -1.516 174.927 176.300 0.239 0.000 1.171 407 D CA -2.401 51.684 54.000 0.142 0.000 0.856 407 D CB 1.890 42.756 40.800 0.109 0.000 1.090 407 D HN 0.080 nan 8.370 nan 0.000 0.476 408 P HA -0.067 nan 4.420 nan 0.000 0.221 408 P C 0.833 178.211 177.300 0.131 0.000 1.145 408 P CA 1.080 64.300 63.100 0.200 0.000 0.795 408 P CB 0.176 31.934 31.700 0.097 0.000 0.775 409 A N -0.558 122.316 122.820 0.091 0.000 2.119 409 A HA -0.092 4.234 4.320 0.011 0.000 0.217 409 A C 1.963 179.583 177.584 0.060 0.000 1.153 409 A CA 1.797 53.871 52.037 0.061 0.000 0.692 409 A CB -1.530 17.495 19.000 0.043 0.000 0.799 409 A HN 0.330 nan 8.150 nan 0.000 0.458 410 T N -2.255 112.351 114.554 0.087 0.000 3.107 410 T HA 0.141 4.497 4.350 0.011 0.000 0.249 410 T C 0.832 175.557 174.700 0.042 0.000 1.096 410 T CA 0.685 62.826 62.100 0.068 0.000 1.012 410 T CB -0.854 68.068 68.868 0.090 0.000 0.977 410 T HN 0.495 nan 8.240 nan 0.000 0.527 411 T N -0.744 113.835 114.554 0.042 0.000 2.927 411 T HA 0.519 4.875 4.350 0.011 0.000 0.281 411 T C -0.622 174.059 174.700 -0.033 0.000 0.998 411 T CA -0.989 61.096 62.100 -0.025 0.000 1.019 411 T CB 1.871 70.721 68.868 -0.030 0.000 1.061 411 T HN 0.188 nan 8.240 nan 0.000 0.518 412 K N 0.824 121.181 120.400 -0.071 0.000 2.394 412 K HA 0.616 4.943 4.320 0.011 0.000 0.260 412 K C -0.470 176.093 176.600 -0.062 0.000 0.967 412 K CA -0.804 55.451 56.287 -0.054 0.000 0.855 412 K CB 1.279 33.747 32.500 -0.052 0.000 1.101 412 K HN 0.884 nan 8.250 nan 0.000 0.433 413 A N 3.252 126.050 122.820 -0.036 0.000 2.322 413 A HA 0.349 4.675 4.320 0.011 0.000 0.269 413 A C 0.245 177.813 177.584 -0.028 0.000 1.094 413 A CA -0.589 51.429 52.037 -0.032 0.000 0.807 413 A CB 0.624 19.616 19.000 -0.014 0.000 1.047 413 A HN 0.549 nan 8.150 nan 0.000 0.487 414 V N 0.000 119.898 119.914 -0.026 0.000 2.409 414 V HA 0.000 4.126 4.120 0.011 0.000 0.244 414 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 414 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556