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 3e1k_1_A DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMILE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.389 174.600 -0.352 0.000 1.055 14 S CA 0.000 58.084 58.200 -0.194 0.000 1.107 14 S CB 0.000 63.067 63.200 -0.222 0.000 0.593 15 S N 2.423 117.895 115.700 -0.381 0.000 3.900 15 S HA 0.564 5.033 4.470 -0.001 0.000 0.248 15 S C -0.172 174.384 174.600 -0.073 0.000 1.310 15 S CA -0.281 57.639 58.200 -0.467 0.000 0.915 15 S CB -0.916 62.156 63.200 -0.213 0.000 1.588 15 S HN 0.629 nan 8.310 nan 0.000 0.472 16 R N 2.901 123.448 120.500 0.078 0.000 2.745 16 R HA 0.345 4.685 4.340 -0.001 0.000 0.290 16 R C -3.136 173.283 176.300 0.199 0.000 1.260 16 R CA -1.160 55.014 56.100 0.125 0.000 1.045 16 R CB 0.481 30.792 30.300 0.018 0.000 1.257 16 R HN 0.162 nan 8.270 nan 0.000 0.400 17 P HA -0.218 nan 4.420 nan 0.000 0.275 17 P C -0.516 176.769 177.300 -0.026 0.000 1.181 17 P CA 0.580 63.688 63.100 0.013 0.000 0.771 17 P CB 0.414 32.102 31.700 -0.019 0.000 0.762 18 I N 2.072 122.502 120.570 -0.233 0.000 2.359 18 I HA 0.247 4.416 4.170 -0.001 0.000 0.294 18 I C 0.931 176.986 176.117 -0.103 0.000 0.987 18 I CA -0.679 60.452 61.300 -0.282 0.000 1.225 18 I CB 1.131 38.722 38.000 -0.681 0.000 1.366 18 I HN 0.220 nan 8.210 nan 0.000 0.466 19 R N 5.903 126.372 120.500 -0.052 0.000 2.229 19 R HA 0.540 4.879 4.340 -0.001 0.000 0.332 19 R C -0.838 175.471 176.300 0.014 0.000 0.989 19 R CA -0.710 55.392 56.100 0.004 0.000 0.842 19 R CB 1.104 31.374 30.300 -0.051 0.000 1.119 19 R HN 0.338 nan 8.270 nan 0.000 0.456 20 V N 1.268 121.232 119.914 0.082 0.000 2.607 20 V HA 0.542 4.662 4.120 -0.001 0.000 0.289 20 V C 0.929 177.027 176.094 0.007 0.000 1.053 20 V CA -0.807 61.483 62.300 -0.016 0.000 0.996 20 V CB 1.433 33.223 31.823 -0.055 0.000 0.995 20 V HN 0.903 nan 8.190 nan 0.000 0.476 21 G N 1.951 110.730 108.800 -0.034 0.000 2.388 21 G HA2 0.680 4.640 3.960 -0.001 0.000 0.330 21 G HA3 0.680 4.640 3.960 -0.001 0.000 0.330 21 G C -1.466 173.586 174.900 0.253 0.000 1.142 21 G CA -0.454 44.788 45.100 0.237 0.000 0.908 21 G HN 0.502 nan 8.290 nan 0.000 0.473 22 F N 1.445 121.693 119.950 0.496 0.000 2.477 22 F HA 0.433 4.959 4.527 -0.001 0.000 0.335 22 F C -0.028 175.812 175.800 0.066 0.000 1.130 22 F CA -0.795 57.354 58.000 0.248 0.000 0.948 22 F CB 2.638 41.741 39.000 0.171 0.000 1.154 22 F HN 0.207 nan 8.300 nan 0.000 0.439 23 V N 3.399 123.491 119.914 0.296 0.000 2.398 23 V HA 0.607 4.726 4.120 -0.001 0.000 0.286 23 V C 0.442 176.654 176.094 0.196 0.000 1.026 23 V CA 0.275 62.632 62.300 0.095 0.000 0.868 23 V CB 1.114 32.954 31.823 0.029 0.000 0.982 23 V HN 0.985 nan 8.190 nan 0.000 0.443 24 G N 4.869 113.753 108.800 0.141 0.000 2.163 24 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.213 24 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.213 24 G C -0.196 174.715 174.900 0.018 0.000 0.991 24 G CA -0.114 45.041 45.100 0.093 0.000 0.653 24 G HN 0.656 nan 8.290 nan 0.000 0.518 25 L N 2.645 123.862 121.223 -0.009 0.000 2.401 25 L HA 0.531 4.871 4.340 -0.001 0.000 0.283 25 L C 1.776 178.600 176.870 -0.077 0.000 1.151 25 L CA 0.949 55.722 54.840 -0.112 0.000 0.942 25 L CB 0.340 42.295 42.059 -0.173 0.000 1.283 25 L HN 0.169 nan 8.230 nan 0.000 0.442 26 T N 0.926 115.439 114.554 -0.068 0.000 2.668 26 T HA 0.004 4.354 4.350 -0.001 0.000 0.262 26 T C 0.634 175.287 174.700 -0.080 0.000 1.045 26 T CA 1.351 63.417 62.100 -0.056 0.000 1.152 26 T CB 0.017 68.869 68.868 -0.027 0.000 0.864 26 T HN 0.762 nan 8.240 nan 0.000 0.419 27 S N -1.721 113.916 115.700 -0.104 0.000 2.671 27 S HA 0.468 4.937 4.470 -0.001 0.000 0.270 27 S C 1.130 175.632 174.600 -0.163 0.000 1.166 27 S CA -0.228 57.900 58.200 -0.121 0.000 0.868 27 S CB 0.783 63.930 63.200 -0.088 0.000 1.190 27 S HN 0.232 nan 8.310 nan 0.000 0.494 28 G N -0.015 108.686 108.800 -0.166 0.000 2.625 28 G HA2 0.111 4.071 3.960 -0.001 0.000 0.214 28 G HA3 0.111 4.071 3.960 -0.001 0.000 0.214 28 G C 0.386 175.194 174.900 -0.153 0.000 1.132 28 G CA 0.360 45.338 45.100 -0.203 0.000 0.782 28 G HN 0.602 nan 8.290 nan 0.000 0.538 29 K N 0.707 121.042 120.400 -0.109 0.000 3.278 29 K HA 0.211 4.530 4.320 -0.001 0.000 0.200 29 K C -0.367 176.206 176.600 -0.044 0.000 1.107 29 K CA -0.242 56.002 56.287 -0.071 0.000 0.923 29 K CB 1.067 33.537 32.500 -0.049 0.000 0.787 29 K HN 0.243 nan 8.250 nan 0.000 0.481 30 S N -1.212 114.452 115.700 -0.061 0.000 2.638 30 S HA 0.233 4.703 4.470 -0.001 0.000 0.298 30 S C 1.001 175.620 174.600 0.032 0.000 1.111 30 S CA -1.066 57.134 58.200 -0.000 0.000 1.027 30 S CB 1.151 64.332 63.200 -0.032 0.000 1.064 30 S HN 0.542 nan 8.310 nan 0.000 0.525 31 W N 1.802 123.074 121.300 -0.046 0.000 2.283 31 W HA -0.281 4.379 4.660 -0.001 0.000 0.335 31 W C 1.178 177.700 176.519 0.005 0.000 1.313 31 W CA 2.405 59.741 57.345 -0.015 0.000 1.263 31 W CB -0.802 28.658 29.460 0.000 0.000 1.141 31 W HN 0.544 nan 8.180 nan 0.000 0.468 32 V N 1.632 121.443 119.914 -0.172 0.000 2.594 32 V HA -0.260 3.859 4.120 -0.001 0.000 0.253 32 V C 2.667 178.582 176.094 -0.299 0.000 1.069 32 V CA 1.971 64.095 62.300 -0.294 0.000 1.082 32 V CB -1.844 29.868 31.823 -0.185 0.000 0.680 32 V HN 0.392 nan 8.190 nan 0.000 0.469 33 A N 0.728 123.400 122.820 -0.247 0.000 1.898 33 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 33 A C 2.159 179.664 177.584 -0.131 0.000 1.181 33 A CA 1.691 53.599 52.037 -0.215 0.000 0.620 33 A CB -0.335 18.528 19.000 -0.228 0.000 0.819 33 A HN 0.601 nan 8.150 nan 0.000 0.442 34 K N -0.473 119.786 120.400 -0.235 0.000 2.458 34 K HA 0.074 4.393 4.320 -0.001 0.000 0.194 34 K C 1.208 177.575 176.600 -0.388 0.000 1.024 34 K CA 1.040 57.180 56.287 -0.245 0.000 1.108 34 K CB 0.124 32.479 32.500 -0.242 0.000 0.846 34 K HN 0.717 nan 8.250 nan 0.000 0.518 35 T N -3.814 110.466 114.554 -0.457 0.000 3.464 35 T HA 0.049 4.398 4.350 -0.001 0.000 0.222 35 T C 1.568 176.084 174.700 -0.307 0.000 0.982 35 T CA -0.379 61.444 62.100 -0.462 0.000 1.132 35 T CB -0.340 68.080 68.868 -0.745 0.000 1.226 35 T HN 0.021 nan 8.240 nan 0.000 0.346 36 H N 0.408 119.283 119.070 -0.326 0.000 2.274 36 H HA -0.013 4.543 4.556 -0.001 0.000 0.296 36 H C 2.094 177.267 175.328 -0.258 0.000 1.061 36 H CA 2.051 57.943 56.048 -0.261 0.000 1.226 36 H CB -0.589 29.166 29.762 -0.012 0.000 1.370 36 H HN 0.293 nan 8.280 nan 0.000 0.507 37 F N 1.588 121.423 119.950 -0.190 0.000 2.065 37 F HA -0.380 4.146 4.527 -0.001 0.000 0.288 37 F C 2.343 178.041 175.800 -0.170 0.000 1.063 37 F CA 2.005 59.900 58.000 -0.174 0.000 1.285 37 F CB -0.826 38.062 39.000 -0.187 0.000 0.980 37 F HN 0.008 nan 8.300 nan 0.000 0.493 38 L N -0.633 120.400 121.223 -0.316 0.000 2.044 38 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 38 L C 2.831 179.469 176.870 -0.385 0.000 1.075 38 L CA 1.119 55.732 54.840 -0.379 0.000 0.747 38 L CB -1.288 40.623 42.059 -0.246 0.000 0.903 38 L HN 0.240 nan 8.230 nan 0.000 0.435 39 A N 0.306 122.861 122.820 -0.442 0.000 1.958 39 A HA -0.217 4.103 4.320 -0.001 0.000 0.221 39 A C 2.202 179.448 177.584 -0.564 0.000 1.178 39 A CA 1.912 53.603 52.037 -0.577 0.000 0.642 39 A CB -0.792 17.630 19.000 -0.963 0.000 0.816 39 A HN 0.440 nan 8.150 nan 0.000 0.453 40 I N -0.910 119.350 120.570 -0.516 0.000 3.419 40 I HA -0.134 4.036 4.170 -0.001 0.000 0.286 40 I C 2.437 178.427 176.117 -0.211 0.000 1.268 40 I CA 0.256 61.372 61.300 -0.307 0.000 1.414 40 I CB -0.229 37.694 38.000 -0.128 0.000 1.074 40 I HN 0.468 nan 8.210 nan 0.000 0.457 41 Q N 0.970 120.565 119.800 -0.341 0.000 1.922 41 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 41 Q C 1.751 177.655 176.000 -0.161 0.000 0.979 41 Q CA 1.196 56.825 55.803 -0.291 0.000 0.841 41 Q CB -0.362 28.143 28.738 -0.389 0.000 0.903 41 Q HN 0.523 nan 8.270 nan 0.000 0.431 42 Q N 0.328 120.028 119.800 -0.166 0.000 2.595 42 Q HA -0.153 4.187 4.340 -0.001 0.000 0.219 42 Q C 1.080 177.055 176.000 -0.041 0.000 0.984 42 Q CA 0.726 56.471 55.803 -0.095 0.000 0.910 42 Q CB -0.195 28.482 28.738 -0.100 0.000 0.956 42 Q HN 0.394 nan 8.270 nan 0.000 0.533 43 L N -0.142 121.070 121.223 -0.019 0.000 3.333 43 L HA 0.112 4.451 4.340 -0.001 0.000 0.299 43 L C 1.638 178.586 176.870 0.130 0.000 1.256 43 L CA 0.105 55.006 54.840 0.102 0.000 1.037 43 L CB 0.278 42.477 42.059 0.233 0.000 1.423 43 L HN 0.140 nan 8.230 nan 0.000 0.605 44 S N -0.414 115.315 115.700 0.049 0.000 2.400 44 S HA -0.253 4.216 4.470 -0.001 0.000 0.234 44 S C 1.969 176.609 174.600 0.067 0.000 1.049 44 S CA 1.925 60.162 58.200 0.063 0.000 1.039 44 S CB -0.535 62.681 63.200 0.027 0.000 0.856 44 S HN 0.537 nan 8.310 nan 0.000 0.465 45 S N 2.274 118.000 115.700 0.043 0.000 2.419 45 S HA -0.152 4.318 4.470 -0.001 0.000 0.233 45 S C 1.843 176.420 174.600 -0.038 0.000 1.016 45 S CA 1.265 59.477 58.200 0.020 0.000 0.974 45 S CB -0.456 62.754 63.200 0.016 0.000 0.786 45 S HN 0.899 nan 8.310 nan 0.000 0.492 46 Q N -1.014 118.733 119.800 -0.089 0.000 2.245 46 Q HA 0.389 4.728 4.340 -0.001 0.000 0.250 46 Q C -0.726 174.945 176.000 -0.548 0.000 0.830 46 Q CA 0.028 55.586 55.803 -0.407 0.000 0.950 46 Q CB 0.598 29.019 28.738 -0.527 0.000 1.124 46 Q HN 0.470 nan 8.270 nan 0.000 0.502 47 F N 1.086 121.004 119.950 -0.053 0.000 2.551 47 F HA 0.474 5.001 4.527 -0.001 0.000 0.316 47 F C -0.291 175.532 175.800 0.039 0.000 1.089 47 F CA -0.742 57.257 58.000 -0.001 0.000 0.915 47 F CB 2.291 41.324 39.000 0.055 0.000 1.186 47 F HN -0.201 nan 8.300 nan 0.000 0.456 48 Q N 2.780 122.715 119.800 0.226 0.000 2.347 48 Q HA 0.603 4.942 4.340 -0.001 0.000 0.271 48 Q C -1.284 174.863 176.000 0.244 0.000 1.064 48 Q CA -0.781 55.141 55.803 0.199 0.000 0.800 48 Q CB 2.958 31.739 28.738 0.071 0.000 1.304 48 Q HN 0.610 nan 8.270 nan 0.000 0.438 49 I N 2.722 123.474 120.570 0.304 0.000 2.315 49 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 49 I C 0.589 176.901 176.117 0.325 0.000 1.006 49 I CA -0.203 61.305 61.300 0.347 0.000 1.265 49 I CB 1.371 39.642 38.000 0.451 0.000 1.387 49 I HN 0.439 nan 8.210 nan 0.000 0.475 50 V N 5.392 125.479 119.914 0.288 0.000 3.635 50 V HA 0.414 4.534 4.120 -0.001 0.000 0.266 50 V C 0.555 176.915 176.094 0.443 0.000 1.316 50 V CA 0.381 62.858 62.300 0.294 0.000 1.060 50 V CB 0.704 32.600 31.823 0.122 0.000 0.820 50 V HN 0.836 nan 8.190 nan 0.000 0.447 51 A N 0.133 123.249 122.820 0.494 0.000 2.589 51 A HA 0.791 5.110 4.320 -0.001 0.000 0.296 51 A C -2.025 175.983 177.584 0.706 0.000 1.062 51 A CA -0.320 52.151 52.037 0.723 0.000 0.686 51 A CB 1.946 21.506 19.000 0.934 0.000 1.282 51 A HN 0.074 nan 8.150 nan 0.000 0.404 52 L N 1.746 123.357 121.223 0.646 0.000 2.372 52 L HA 0.549 4.889 4.340 -0.001 0.000 0.274 52 L C -0.965 176.096 176.870 0.318 0.000 0.988 52 L CA -0.291 54.807 54.840 0.429 0.000 0.833 52 L CB 1.391 43.598 42.059 0.246 0.000 1.236 52 L HN 0.761 nan 8.230 nan 0.000 0.410 53 Y N 5.658 125.894 120.300 -0.105 0.000 2.320 53 Y HA 0.638 5.187 4.550 -0.001 0.000 0.324 53 Y C -0.357 175.486 175.900 -0.096 0.000 1.190 53 Y CA -0.070 57.889 58.100 -0.235 0.000 1.215 53 Y CB 0.921 38.917 38.460 -0.774 0.000 1.221 53 Y HN 0.633 nan 8.280 nan 0.000 0.486 54 N N 4.567 122.646 118.700 -1.035 0.000 2.935 54 N HA 0.143 4.882 4.740 -0.001 0.000 0.248 54 N C -2.748 172.126 175.510 -1.060 0.000 1.276 54 N CA -1.127 51.479 53.050 -0.740 0.000 0.906 54 N CB 2.404 40.718 38.487 -0.288 0.000 1.564 54 N HN 0.284 nan 8.380 nan 0.000 0.500 55 P HA 0.068 nan 4.420 nan 0.000 0.255 55 P C -0.213 176.988 177.300 -0.165 0.000 1.248 55 P CA 0.752 63.684 63.100 -0.281 0.000 0.807 55 P CB 0.103 31.786 31.700 -0.029 0.000 1.150 56 T N -3.531 110.913 114.554 -0.182 0.000 2.879 56 T HA 0.382 4.732 4.350 -0.001 0.000 0.290 56 T C 0.678 175.299 174.700 -0.131 0.000 0.993 56 T CA -0.716 61.315 62.100 -0.116 0.000 0.975 56 T CB 1.010 69.828 68.868 -0.083 0.000 0.981 56 T HN -0.211 nan 8.240 nan 0.000 0.439 57 L N 1.940 123.100 121.223 -0.105 0.000 2.083 57 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 57 L C 2.978 179.795 176.870 -0.089 0.000 1.083 57 L CA 1.126 55.904 54.840 -0.104 0.000 0.752 57 L CB -0.271 41.737 42.059 -0.085 0.000 0.899 57 L HN 0.785 nan 8.230 nan 0.000 0.433 58 K N 0.232 120.588 120.400 -0.074 0.000 2.107 58 K HA -0.260 4.059 4.320 -0.001 0.000 0.211 58 K C 1.992 178.552 176.600 -0.067 0.000 1.049 58 K CA 2.324 58.573 56.287 -0.063 0.000 0.927 58 K CB -0.148 32.320 32.500 -0.055 0.000 0.714 58 K HN 0.436 nan 8.250 nan 0.000 0.452 59 S N -0.004 115.649 115.700 -0.078 0.000 2.406 59 S HA -0.048 4.422 4.470 -0.001 0.000 0.228 59 S C 2.127 176.679 174.600 -0.081 0.000 1.020 59 S CA 1.252 59.404 58.200 -0.080 0.000 0.965 59 S CB -0.113 63.035 63.200 -0.087 0.000 0.798 59 S HN 0.275 nan 8.310 nan 0.000 0.488 60 S N 2.674 118.322 115.700 -0.087 0.000 2.345 60 S HA 0.035 4.504 4.470 -0.001 0.000 0.220 60 S C 1.760 176.328 174.600 -0.053 0.000 1.031 60 S CA 0.849 59.011 58.200 -0.063 0.000 0.996 60 S CB -0.640 62.524 63.200 -0.059 0.000 0.882 60 S HN 0.211 nan 8.310 nan 0.000 0.445 61 L N 1.821 123.008 121.223 -0.060 0.000 2.051 61 L HA -0.182 4.158 4.340 -0.001 0.000 0.214 61 L C 2.607 179.445 176.870 -0.052 0.000 1.076 61 L CA 1.700 56.508 54.840 -0.053 0.000 0.758 61 L CB -1.089 40.937 42.059 -0.056 0.000 0.890 61 L HN 0.342 nan 8.230 nan 0.000 0.433 62 Q N -1.707 118.057 119.800 -0.059 0.000 2.123 62 Q HA -0.148 4.192 4.340 -0.001 0.000 0.199 62 Q C 2.051 178.005 176.000 -0.077 0.000 0.966 62 Q CA 1.812 57.578 55.803 -0.063 0.000 0.845 62 Q CB 0.030 28.730 28.738 -0.064 0.000 0.907 62 Q HN 0.543 nan 8.270 nan 0.000 0.439 63 T N 0.761 115.263 114.554 -0.087 0.000 2.674 63 T HA -0.145 4.205 4.350 -0.001 0.000 0.265 63 T C 1.723 176.353 174.700 -0.117 0.000 1.039 63 T CA 1.150 63.178 62.100 -0.120 0.000 1.150 63 T CB -0.230 68.573 68.868 -0.110 0.000 0.864 63 T HN 0.135 nan 8.240 nan 0.000 0.427 64 I N 1.457 121.984 120.570 -0.071 0.000 2.194 64 I HA -0.236 3.933 4.170 -0.001 0.000 0.246 64 I C 2.535 178.619 176.117 -0.054 0.000 1.093 64 I CA 1.601 62.873 61.300 -0.047 0.000 1.355 64 I CB -0.450 37.540 38.000 -0.016 0.000 1.046 64 I HN 0.424 nan 8.210 nan 0.000 0.413 65 E N 0.974 121.140 120.200 -0.056 0.000 2.000 65 E HA -0.324 4.025 4.350 -0.001 0.000 0.199 65 E C 2.081 178.643 176.600 -0.063 0.000 1.011 65 E CA 1.925 58.294 56.400 -0.051 0.000 0.836 65 E CB -0.532 29.140 29.700 -0.048 0.000 0.778 65 E HN 0.572 nan 8.360 nan 0.000 0.462 66 Q N 0.371 120.122 119.800 -0.082 0.000 2.118 66 Q HA -0.207 4.133 4.340 -0.001 0.000 0.211 66 Q C 2.476 178.408 176.000 -0.113 0.000 0.998 66 Q CA 2.145 57.892 55.803 -0.093 0.000 0.872 66 Q CB -0.524 28.150 28.738 -0.108 0.000 0.925 66 Q HN 0.421 nan 8.270 nan 0.000 0.414 67 L N -0.247 120.870 121.223 -0.176 0.000 2.492 67 L HA 0.020 4.359 4.340 -0.001 0.000 0.223 67 L C 0.259 177.110 176.870 -0.032 0.000 1.132 67 L CA -0.120 54.584 54.840 -0.227 0.000 0.850 67 L CB -0.060 41.640 42.059 -0.598 0.000 0.966 67 L HN 0.201 nan 8.230 nan 0.000 0.454 68 Q N 0.892 120.678 119.800 -0.024 0.000 2.464 68 Q HA -0.159 4.181 4.340 -0.001 0.000 0.304 68 Q C -0.563 175.464 176.000 0.046 0.000 1.401 68 Q CA 0.680 56.491 55.803 0.013 0.000 0.806 68 Q CB -1.854 26.904 28.738 0.034 0.000 1.134 68 Q HN 0.445 nan 8.270 nan 0.000 0.411 69 L N 0.656 121.903 121.223 0.040 0.000 2.363 69 L HA 0.099 4.439 4.340 -0.001 0.000 0.286 69 L C 1.646 178.529 176.870 0.021 0.000 1.106 69 L CA -0.147 54.748 54.840 0.090 0.000 0.859 69 L CB 0.354 42.490 42.059 0.128 0.000 1.223 69 L HN -0.030 nan 8.230 nan 0.000 0.446 70 K N 0.928 121.289 120.400 -0.066 0.000 2.063 70 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 70 K C 1.696 178.119 176.600 -0.295 0.000 1.048 70 K CA 1.480 57.611 56.287 -0.260 0.000 0.928 70 K CB 0.030 32.231 32.500 -0.499 0.000 0.713 70 K HN 0.564 nan 8.250 nan 0.000 0.442 71 H N -1.054 118.087 119.070 0.120 0.000 2.539 71 H HA 0.304 4.859 4.556 -0.001 0.000 0.269 71 H C 0.081 175.508 175.328 0.165 0.000 0.980 71 H CA 0.321 56.447 56.048 0.131 0.000 1.152 71 H CB -0.014 29.825 29.762 0.127 0.000 1.407 71 H HN 0.099 nan 8.280 nan 0.000 0.564 72 A N 1.544 124.502 122.820 0.230 0.000 2.462 72 A HA 0.333 4.653 4.320 -0.001 0.000 0.243 72 A C 0.183 177.868 177.584 0.169 0.000 1.076 72 A CA 0.324 52.502 52.037 0.235 0.000 0.773 72 A CB 0.201 19.324 19.000 0.205 0.000 1.010 72 A HN 0.189 nan 8.150 nan 0.000 0.493 73 T N 1.376 116.050 114.554 0.201 0.000 2.921 73 T HA 0.586 4.936 4.350 -0.001 0.000 0.297 73 T C 0.198 174.883 174.700 -0.025 0.000 1.013 73 T CA 0.145 62.264 62.100 0.032 0.000 0.990 73 T CB 1.719 70.607 68.868 0.034 0.000 1.023 73 T HN 1.059 nan 8.240 nan 0.000 0.447 74 G N 1.893 110.584 108.800 -0.181 0.000 2.348 74 G HA2 0.643 4.603 3.960 -0.001 0.000 0.312 74 G HA3 0.643 4.603 3.960 -0.001 0.000 0.312 74 G C -1.012 173.651 174.900 -0.396 0.000 1.126 74 G CA -0.383 44.619 45.100 -0.163 0.000 0.865 74 G HN 0.509 nan 8.290 nan 0.000 0.474 75 F N 0.454 120.434 119.950 0.051 0.000 2.470 75 F HA 0.402 4.929 4.527 -0.001 0.000 0.329 75 F C 0.852 176.597 175.800 -0.092 0.000 1.072 75 F CA -0.895 57.147 58.000 0.071 0.000 0.989 75 F CB 2.494 41.693 39.000 0.331 0.000 1.193 75 F HN 0.420 nan 8.300 nan 0.000 0.481 76 D N -0.570 119.949 120.400 0.199 0.000 2.470 76 D HA 0.060 4.700 4.640 -0.001 0.000 0.238 76 D C 0.220 176.693 176.300 0.288 0.000 1.054 76 D CA 0.704 54.745 54.000 0.068 0.000 0.896 76 D CB 0.667 41.500 40.800 0.055 0.000 1.118 76 D HN 0.300 nan 8.370 nan 0.000 0.497 77 S N -0.311 115.639 115.700 0.416 0.000 2.578 77 S HA 0.399 4.868 4.470 -0.001 0.000 0.301 77 S C 0.287 175.122 174.600 0.393 0.000 1.091 77 S CA -0.571 57.851 58.200 0.369 0.000 1.032 77 S CB 1.303 64.615 63.200 0.187 0.000 1.064 77 S HN 0.066 nan 8.310 nan 0.000 0.508 78 L N 3.103 124.365 121.223 0.064 0.000 2.585 78 L HA 0.424 4.763 4.340 -0.001 0.000 0.226 78 L C 1.906 178.774 176.870 -0.003 0.000 1.113 78 L CA 0.838 55.548 54.840 -0.217 0.000 0.876 78 L CB -0.187 41.568 42.059 -0.507 0.000 1.072 78 L HN 0.753 nan 8.230 nan 0.000 0.468 79 E N -1.099 119.093 120.200 -0.012 0.000 2.042 79 E HA -0.114 4.235 4.350 -0.001 0.000 0.189 79 E C 2.063 178.641 176.600 -0.036 0.000 0.974 79 E CA 0.999 57.321 56.400 -0.131 0.000 0.806 79 E CB 0.107 29.627 29.700 -0.300 0.000 0.769 79 E HN 0.373 nan 8.360 nan 0.000 0.451 80 S N 0.903 116.634 115.700 0.051 0.000 2.378 80 S HA -0.227 4.242 4.470 -0.001 0.000 0.229 80 S C 1.591 176.187 174.600 -0.006 0.000 1.052 80 S CA 1.555 59.842 58.200 0.145 0.000 1.084 80 S CB -0.480 62.929 63.200 0.348 0.000 0.950 80 S HN 0.237 nan 8.310 nan 0.000 0.440 81 F N 2.172 121.954 119.950 -0.280 0.000 1.988 81 F HA -0.154 4.372 4.527 -0.001 0.000 0.296 81 F C 2.451 178.056 175.800 -0.325 0.000 1.178 81 F CA 1.375 58.998 58.000 -0.627 0.000 1.174 81 F CB -1.310 37.516 39.000 -0.290 0.000 0.963 81 F HN 0.200 nan 8.300 nan 0.000 0.489 82 A N -0.415 122.354 122.820 -0.084 0.000 2.110 82 A HA -0.388 3.932 4.320 -0.001 0.000 0.226 82 A C 2.016 179.525 177.584 -0.125 0.000 1.218 82 A CA 2.611 54.594 52.037 -0.090 0.000 0.689 82 A CB -1.079 17.963 19.000 0.071 0.000 0.824 82 A HN 0.773 nan 8.150 nan 0.000 0.496 83 Q N -2.724 117.009 119.800 -0.111 0.000 2.204 83 Q HA 0.022 4.362 4.340 -0.001 0.000 0.198 83 Q C 0.236 176.246 176.000 0.016 0.000 0.946 83 Q CA -0.017 55.764 55.803 -0.037 0.000 0.859 83 Q CB 0.002 28.739 28.738 -0.002 0.000 0.946 83 Q HN 0.655 nan 8.270 nan 0.000 0.474 84 Y N 2.857 123.039 120.300 -0.197 0.000 2.867 84 Y HA -0.153 4.396 4.550 -0.001 0.000 0.367 84 Y C 0.155 175.994 175.900 -0.102 0.000 1.310 84 Y CA 0.341 58.377 58.100 -0.107 0.000 1.655 84 Y CB -0.073 38.262 38.460 -0.209 0.000 1.181 84 Y HN -0.108 nan 8.280 nan 0.000 0.533 85 K N 3.821 124.293 120.400 0.120 0.000 2.745 85 K HA 0.046 4.365 4.320 -0.001 0.000 0.223 85 K C 0.113 176.660 176.600 -0.089 0.000 1.057 85 K CA 0.286 56.570 56.287 -0.005 0.000 1.217 85 K CB 0.162 32.684 32.500 0.037 0.000 0.993 85 K HN 0.496 nan 8.250 nan 0.000 0.478 86 D N -0.329 119.870 120.400 -0.334 0.000 2.433 86 D HA 0.153 4.793 4.640 -0.001 0.000 0.211 86 D C -0.431 175.573 176.300 -0.494 0.000 1.114 86 D CA 0.087 53.775 54.000 -0.520 0.000 0.837 86 D CB 0.568 40.790 40.800 -0.963 0.000 0.984 86 D HN 0.136 nan 8.370 nan 0.000 0.505 87 I N 1.173 121.498 120.570 -0.408 0.000 2.330 87 I HA 0.175 4.345 4.170 -0.001 0.000 0.286 87 I C 0.369 176.395 176.117 -0.151 0.000 1.025 87 I CA -0.482 60.646 61.300 -0.288 0.000 1.197 87 I CB 1.791 39.595 38.000 -0.327 0.000 1.358 87 I HN -0.282 nan 8.210 nan 0.000 0.467 88 D N 5.528 125.877 120.400 -0.085 0.000 2.149 88 D HA -0.016 4.623 4.640 -0.001 0.000 0.201 88 D C 0.519 176.869 176.300 0.084 0.000 0.972 88 D CA 1.464 55.469 54.000 0.009 0.000 0.835 88 D CB 0.238 41.054 40.800 0.027 0.000 0.966 88 D HN 0.565 nan 8.370 nan 0.000 0.476 89 M N -0.797 118.818 119.600 0.026 0.000 2.322 89 M HA 0.467 4.946 4.480 -0.001 0.000 0.286 89 M C -1.853 174.434 176.300 -0.022 0.000 1.111 89 M CA -0.565 54.772 55.300 0.061 0.000 0.941 89 M CB 2.576 35.245 32.600 0.114 0.000 1.671 89 M HN -0.320 nan 8.290 nan 0.000 0.470 90 I N 3.582 124.154 120.570 0.003 0.000 2.412 90 I HA 0.620 4.790 4.170 -0.001 0.000 0.296 90 I C -0.771 175.353 176.117 0.011 0.000 0.987 90 I CA -1.075 60.229 61.300 0.008 0.000 1.180 90 I CB 2.118 40.175 38.000 0.095 0.000 1.340 90 I HN 0.582 nan 8.210 nan 0.000 0.455 91 V N 6.948 126.782 119.914 -0.134 0.000 2.435 91 V HA 0.358 4.477 4.120 -0.001 0.000 0.290 91 V C -0.167 175.993 176.094 0.110 0.000 1.030 91 V CA -0.693 61.554 62.300 -0.088 0.000 0.881 91 V CB 1.818 33.425 31.823 -0.360 0.000 0.983 91 V HN 0.371 nan 8.190 nan 0.000 0.445 92 V N 4.128 124.145 119.914 0.173 0.000 2.304 92 V HA 0.468 4.588 4.120 -0.001 0.000 0.278 92 V C 0.161 176.389 176.094 0.223 0.000 1.018 92 V CA -0.067 62.339 62.300 0.177 0.000 0.814 92 V CB 1.394 33.283 31.823 0.110 0.000 1.021 92 V HN 0.902 nan 8.190 nan 0.000 0.440 93 S N 5.548 121.386 115.700 0.231 0.000 2.539 93 S HA 0.723 5.193 4.470 -0.001 0.000 0.235 93 S C -0.865 173.852 174.600 0.195 0.000 1.326 93 S CA -0.323 58.023 58.200 0.244 0.000 1.183 93 S CB 1.066 64.357 63.200 0.152 0.000 1.073 93 S HN 1.136 nan 8.310 nan 0.000 0.480 94 V N 1.429 121.469 119.914 0.209 0.000 3.147 94 V HA 0.639 4.759 4.120 -0.001 0.000 0.306 94 V C -0.663 175.334 176.094 -0.161 0.000 1.209 94 V CA -1.424 60.911 62.300 0.058 0.000 1.023 94 V CB 1.397 33.270 31.823 0.084 0.000 1.059 94 V HN 0.713 nan 8.190 nan 0.000 0.435 95 K N 1.584 121.863 120.400 -0.202 0.000 2.579 95 K HA 0.025 4.345 4.320 -0.001 0.000 0.277 95 K C 1.070 177.331 176.600 -0.566 0.000 0.985 95 K CA 0.793 56.880 56.287 -0.335 0.000 1.088 95 K CB 0.705 32.958 32.500 -0.411 0.000 0.836 95 K HN 0.676 nan 8.250 nan 0.000 0.487 96 V N 3.609 123.163 119.914 -0.600 0.000 2.913 96 V HA -0.121 3.998 4.120 -0.001 0.000 0.260 96 V C -1.319 174.649 176.094 -0.210 0.000 1.098 96 V CA 1.214 63.147 62.300 -0.613 0.000 1.121 96 V CB -0.969 30.680 31.823 -0.290 0.000 0.714 96 V HN 0.729 nan 8.190 nan 0.000 0.487 97 P HA 0.013 nan 4.420 nan 0.000 0.230 97 P C 1.317 178.586 177.300 -0.052 0.000 1.168 97 P CA 0.904 63.941 63.100 -0.104 0.000 0.793 97 P CB 0.202 31.805 31.700 -0.161 0.000 0.851 98 E N -2.302 117.847 120.200 -0.084 0.000 2.465 98 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 98 E C 1.315 177.967 176.600 0.087 0.000 1.028 98 E CA -0.101 56.292 56.400 -0.013 0.000 0.899 98 E CB -0.221 29.449 29.700 -0.050 0.000 1.032 98 E HN 0.401 nan 8.360 nan 0.000 0.468 99 H N -1.303 117.764 119.070 -0.004 0.000 2.363 99 H HA -0.136 4.420 4.556 -0.001 0.000 0.301 99 H C 1.597 176.946 175.328 0.036 0.000 1.074 99 H CA 1.019 57.067 56.048 0.000 0.000 1.354 99 H CB 0.272 30.020 29.762 -0.024 0.000 1.397 99 H HN 0.240 nan 8.280 nan 0.000 0.516 100 Y N 2.108 122.451 120.300 0.071 0.000 2.089 100 Y HA -0.268 4.282 4.550 -0.001 0.000 0.282 100 Y C 2.331 178.234 175.900 0.004 0.000 1.139 100 Y CA 1.492 59.598 58.100 0.010 0.000 1.123 100 Y CB -0.218 38.239 38.460 -0.005 0.000 0.980 100 Y HN 0.107 nan 8.280 nan 0.000 0.493 101 E N 0.200 120.408 120.200 0.015 0.000 2.063 101 E HA -0.272 4.078 4.350 -0.001 0.000 0.221 101 E C 2.357 178.876 176.600 -0.135 0.000 1.052 101 E CA 1.830 58.183 56.400 -0.079 0.000 0.891 101 E CB -1.243 28.461 29.700 0.007 0.000 0.792 101 E HN 0.390 nan 8.360 nan 0.000 0.482 102 V N 1.344 121.222 119.914 -0.060 0.000 2.227 102 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 102 V C 2.660 178.705 176.094 -0.082 0.000 1.046 102 V CA 2.417 64.678 62.300 -0.064 0.000 1.015 102 V CB -1.111 30.708 31.823 -0.007 0.000 0.648 102 V HN 0.101 nan 8.190 nan 0.000 0.460 103 V N 0.085 119.962 119.914 -0.063 0.000 2.233 103 V HA -0.464 3.655 4.120 -0.001 0.000 0.256 103 V C 2.403 178.445 176.094 -0.087 0.000 1.069 103 V CA 2.941 65.210 62.300 -0.052 0.000 1.054 103 V CB -0.939 30.850 31.823 -0.056 0.000 0.664 103 V HN 0.658 nan 8.190 nan 0.000 0.453 104 K N 0.168 120.453 120.400 -0.190 0.000 2.032 104 K HA -0.311 4.009 4.320 -0.001 0.000 0.218 104 K C 1.954 178.444 176.600 -0.184 0.000 1.054 104 K CA 2.636 58.780 56.287 -0.238 0.000 0.941 104 K CB -0.487 31.740 32.500 -0.456 0.000 0.720 104 K HN 0.702 nan 8.250 nan 0.000 0.449 105 N N 0.376 118.972 118.700 -0.173 0.000 2.018 105 N HA -0.215 4.524 4.740 -0.001 0.000 0.196 105 N C 2.089 177.558 175.510 -0.069 0.000 1.043 105 N CA 1.795 54.763 53.050 -0.137 0.000 0.856 105 N CB -0.431 38.036 38.487 -0.032 0.000 1.042 105 N HN 0.149 nan 8.380 nan 0.000 0.423 106 I N 1.747 122.304 120.570 -0.021 0.000 2.121 106 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 106 I C 2.290 178.403 176.117 -0.008 0.000 1.047 106 I CA 1.479 62.794 61.300 0.024 0.000 1.308 106 I CB -0.525 37.501 38.000 0.043 0.000 1.015 106 I HN 0.165 nan 8.210 nan 0.000 0.410 107 L N 0.085 121.281 121.223 -0.044 0.000 2.013 107 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 107 L C 2.585 179.403 176.870 -0.087 0.000 1.073 107 L CA 2.087 56.891 54.840 -0.060 0.000 0.753 107 L CB -0.915 41.104 42.059 -0.066 0.000 0.890 107 L HN 0.425 nan 8.230 nan 0.000 0.432 108 E N -1.303 118.803 120.200 -0.157 0.000 2.285 108 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 108 E C 1.027 177.514 176.600 -0.189 0.000 0.997 108 E CA 0.902 57.174 56.400 -0.213 0.000 0.845 108 E CB -0.226 29.272 29.700 -0.337 0.000 0.782 108 E HN 0.634 nan 8.360 nan 0.000 0.491 109 H N 0.053 119.101 119.070 -0.037 0.000 2.487 109 H HA 0.235 4.791 4.556 -0.001 0.000 0.290 109 H C 0.389 175.694 175.328 -0.037 0.000 1.081 109 H CA 0.113 56.142 56.048 -0.031 0.000 1.116 109 H CB 0.751 30.498 29.762 -0.026 0.000 1.560 109 H HN 0.196 nan 8.280 nan 0.000 0.548 110 S N -1.778 113.952 115.700 0.050 0.000 2.780 110 S HA 0.036 4.506 4.470 -0.001 0.000 0.248 110 S C 1.486 176.078 174.600 -0.013 0.000 1.036 110 S CA -0.269 57.932 58.200 0.002 0.000 1.061 110 S CB 0.499 63.683 63.200 -0.027 0.000 1.037 110 S HN 0.138 nan 8.310 nan 0.000 0.584 111 S N 2.904 118.599 115.700 -0.008 0.000 2.383 111 S HA -0.266 4.203 4.470 -0.001 0.000 0.229 111 S C 2.022 176.614 174.600 -0.015 0.000 1.030 111 S CA 1.798 59.986 58.200 -0.020 0.000 1.002 111 S CB -0.485 62.702 63.200 -0.022 0.000 0.829 111 S HN 0.853 nan 8.310 nan 0.000 0.467 112 Q N 2.100 121.899 119.800 -0.001 0.000 2.123 112 Q HA 0.076 4.415 4.340 -0.001 0.000 0.199 112 Q C 0.720 176.715 176.000 -0.009 0.000 0.966 112 Q CA 0.825 56.628 55.803 -0.001 0.000 0.845 112 Q CB -0.537 28.208 28.738 0.011 0.000 0.907 112 Q HN 0.382 nan 8.270 nan 0.000 0.439 113 N N 0.366 119.057 118.700 -0.014 0.000 2.492 113 N HA 0.064 4.803 4.740 -0.001 0.000 0.262 113 N C -0.822 174.668 175.510 -0.034 0.000 1.202 113 N CA 0.083 53.117 53.050 -0.026 0.000 0.926 113 N CB 0.741 39.201 38.487 -0.045 0.000 1.078 113 N HN 0.345 nan 8.380 nan 0.000 0.454 114 L N 2.843 124.047 121.223 -0.032 0.000 3.439 114 L HA 0.362 4.701 4.340 -0.001 0.000 0.313 114 L C 0.314 177.164 176.870 -0.033 0.000 1.292 114 L CA -0.069 54.751 54.840 -0.034 0.000 1.020 114 L CB 0.148 42.192 42.059 -0.025 0.000 1.424 114 L HN 0.576 nan 8.230 nan 0.000 0.612 115 N N -0.604 118.074 118.700 -0.037 0.000 2.181 115 N HA 0.136 4.875 4.740 -0.001 0.000 0.207 115 N C 0.407 175.900 175.510 -0.029 0.000 1.182 115 N CA -0.287 52.748 53.050 -0.026 0.000 0.893 115 N CB 0.947 39.421 38.487 -0.022 0.000 1.032 115 N HN 0.111 nan 8.380 nan 0.000 0.513 116 L N 1.928 123.121 121.223 -0.051 0.000 2.597 116 L HA 0.092 4.432 4.340 -0.001 0.000 0.271 116 L C 1.015 177.840 176.870 -0.074 0.000 1.157 116 L CA 0.380 55.191 54.840 -0.048 0.000 0.928 116 L CB 0.369 42.388 42.059 -0.066 0.000 1.216 116 L HN -0.126 nan 8.230 nan 0.000 0.481 117 R N 3.075 123.528 120.500 -0.078 0.000 2.344 117 R HA 0.301 4.641 4.340 -0.001 0.000 0.209 117 R C -1.050 174.884 176.300 -0.610 0.000 0.886 117 R CA 0.136 55.998 56.100 -0.397 0.000 1.040 117 R CB 0.495 30.447 30.300 -0.580 0.000 1.114 117 R HN 0.612 nan 8.270 nan 0.000 0.547 118 Y N -0.812 119.454 120.300 -0.057 0.000 2.492 118 Y HA 0.499 5.048 4.550 -0.001 0.000 0.346 118 Y C -1.117 174.749 175.900 -0.057 0.000 0.997 118 Y CA -1.545 56.516 58.100 -0.066 0.000 1.025 118 Y CB 1.709 40.123 38.460 -0.077 0.000 1.263 118 Y HN -0.260 nan 8.280 nan 0.000 0.454 119 L N 3.661 124.931 121.223 0.079 0.000 2.415 119 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 119 L C -1.643 175.325 176.870 0.165 0.000 0.984 119 L CA -0.557 54.337 54.840 0.091 0.000 0.853 119 L CB 0.659 42.732 42.059 0.024 0.000 1.215 119 L HN 0.730 nan 8.230 nan 0.000 0.419 120 Y N 4.245 124.591 120.300 0.077 0.000 2.335 120 Y HA 0.773 5.323 4.550 -0.001 0.000 0.323 120 Y C -0.492 175.524 175.900 0.193 0.000 1.224 120 Y CA -0.256 57.915 58.100 0.118 0.000 1.241 120 Y CB 1.439 39.906 38.460 0.012 0.000 1.235 120 Y HN 0.410 nan 8.280 nan 0.000 0.492 121 V N 3.128 123.378 119.914 0.561 0.000 3.258 121 V HA 0.254 4.373 4.120 -0.001 0.000 0.299 121 V C -1.314 175.002 176.094 0.371 0.000 1.376 121 V CA -1.280 61.215 62.300 0.324 0.000 1.063 121 V CB 2.318 34.144 31.823 0.004 0.000 1.103 121 V HN 0.743 nan 8.190 nan 0.000 0.451 122 E N 0.557 120.931 120.200 0.289 0.000 2.235 122 E HA 0.256 4.605 4.350 -0.001 0.000 0.265 122 E C -1.179 175.614 176.600 0.322 0.000 0.940 122 E CA -0.677 55.964 56.400 0.401 0.000 0.819 122 E CB 2.270 32.249 29.700 0.465 0.000 1.206 122 E HN 0.713 nan 8.360 nan 0.000 0.409 123 W N 1.685 123.114 121.300 0.215 0.000 2.251 123 W HA 0.241 4.900 4.660 -0.001 0.000 0.327 123 W C -0.604 176.038 176.519 0.205 0.000 1.361 123 W CA -0.329 57.082 57.345 0.109 0.000 1.234 123 W CB 0.570 29.959 29.460 -0.118 0.000 1.212 123 W HN 0.483 nan 8.180 nan 0.000 0.557 124 A N 6.252 128.576 122.820 -0.826 0.000 2.363 124 A HA 0.165 4.485 4.320 -0.001 0.000 0.270 124 A C 0.609 177.893 177.584 -0.500 0.000 1.121 124 A CA -0.574 50.463 52.037 -1.667 0.000 0.800 124 A CB 1.167 19.449 19.000 -1.196 0.000 1.052 124 A HN 0.874 nan 8.150 nan 0.000 0.493 125 L N 2.706 123.711 121.223 -0.363 0.000 1.997 125 L HA -0.030 4.310 4.340 -0.001 0.000 0.216 125 L C 1.132 177.864 176.870 -0.231 0.000 1.074 125 L CA 2.974 57.629 54.840 -0.307 0.000 0.763 125 L CB -0.597 41.207 42.059 -0.424 0.000 0.890 125 L HN 0.893 nan 8.230 nan 0.000 0.434 126 A N -2.806 119.926 122.820 -0.148 0.000 2.486 126 A HA 0.776 5.096 4.320 -0.001 0.000 0.277 126 A C 0.540 178.178 177.584 0.088 0.000 1.282 126 A CA -0.098 51.944 52.037 0.009 0.000 0.784 126 A CB 0.515 19.483 19.000 -0.054 0.000 1.350 126 A HN 0.321 nan 8.150 nan 0.000 0.454 127 A N -0.694 122.162 122.820 0.060 0.000 2.390 127 A HA 0.557 4.876 4.320 -0.001 0.000 0.232 127 A C 0.785 178.371 177.584 0.003 0.000 1.233 127 A CA 1.101 53.144 52.037 0.010 0.000 0.907 127 A CB -0.456 18.530 19.000 -0.024 0.000 0.967 127 A HN 1.935 nan 8.150 nan 0.000 0.512 128 S N -2.052 113.668 115.700 0.033 0.000 2.556 128 S HA 0.448 4.917 4.470 -0.001 0.000 0.271 128 S C 0.654 175.306 174.600 0.087 0.000 1.135 128 S CA 0.149 58.349 58.200 0.001 0.000 0.858 128 S CB 1.205 64.356 63.200 -0.083 0.000 1.114 128 S HN 0.706 nan 8.310 nan 0.000 0.468 129 V N 2.483 122.476 119.914 0.132 0.000 2.214 129 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 129 V C 2.221 178.328 176.094 0.021 0.000 1.047 129 V CA 2.769 65.186 62.300 0.194 0.000 0.998 129 V CB -1.154 30.774 31.823 0.176 0.000 0.633 129 V HN 1.019 nan 8.190 nan 0.000 0.446 130 Q N -0.290 119.505 119.800 -0.010 0.000 2.443 130 Q HA -0.225 4.115 4.340 -0.001 0.000 0.213 130 Q C 2.089 178.042 176.000 -0.079 0.000 0.982 130 Q CA 1.806 57.590 55.803 -0.033 0.000 0.894 130 Q CB -0.348 28.363 28.738 -0.044 0.000 0.947 130 Q HN 0.739 nan 8.270 nan 0.000 0.480 131 Q N -0.746 118.970 119.800 -0.140 0.000 2.212 131 Q HA 0.062 4.402 4.340 -0.001 0.000 0.199 131 Q C 1.587 177.539 176.000 -0.079 0.000 0.950 131 Q CA 1.053 56.674 55.803 -0.304 0.000 0.863 131 Q CB 0.116 28.651 28.738 -0.337 0.000 0.944 131 Q HN 0.469 nan 8.270 nan 0.000 0.465 132 A N -0.128 122.639 122.820 -0.087 0.000 1.997 132 A HA -0.058 4.261 4.320 -0.001 0.000 0.212 132 A C 1.688 179.253 177.584 -0.030 0.000 1.178 132 A CA 0.727 52.688 52.037 -0.127 0.000 0.698 132 A CB -0.156 18.564 19.000 -0.467 0.000 0.842 132 A HN 0.261 nan 8.150 nan 0.000 0.458 133 E N 0.709 120.899 120.200 -0.015 0.000 2.068 133 E HA -0.276 4.073 4.350 -0.001 0.000 0.207 133 E C 1.842 178.522 176.600 0.134 0.000 1.032 133 E CA 2.044 58.489 56.400 0.075 0.000 0.839 133 E CB -0.263 29.468 29.700 0.052 0.000 0.758 133 E HN 0.702 nan 8.360 nan 0.000 0.457 134 E N -0.088 120.174 120.200 0.104 0.000 2.026 134 E HA -0.252 4.097 4.350 -0.001 0.000 0.206 134 E C 2.211 178.902 176.600 0.152 0.000 1.028 134 E CA 1.807 58.290 56.400 0.138 0.000 0.845 134 E CB -0.411 29.410 29.700 0.200 0.000 0.772 134 E HN 0.308 nan 8.360 nan 0.000 0.462 135 L N 0.108 121.449 121.223 0.196 0.000 2.211 135 L HA -0.255 4.085 4.340 -0.001 0.000 0.216 135 L C 2.565 179.573 176.870 0.230 0.000 1.092 135 L CA 1.500 56.437 54.840 0.163 0.000 0.767 135 L CB -0.656 41.477 42.059 0.124 0.000 0.894 135 L HN 0.373 nan 8.230 nan 0.000 0.437 136 Y N 1.091 121.454 120.300 0.105 0.000 2.138 136 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 136 Y C 2.935 178.880 175.900 0.077 0.000 1.115 136 Y CA 1.217 59.393 58.100 0.128 0.000 1.105 136 Y CB -0.654 37.855 38.460 0.082 0.000 1.004 136 Y HN 0.225 nan 8.280 nan 0.000 0.494 137 S N 0.695 116.304 115.700 -0.151 0.000 2.399 137 S HA -0.322 4.147 4.470 -0.001 0.000 0.235 137 S C 2.064 176.546 174.600 -0.197 0.000 1.063 137 S CA 2.095 60.178 58.200 -0.195 0.000 1.070 137 S CB -1.306 61.874 63.200 -0.033 0.000 0.904 137 S HN 0.550 nan 8.310 nan 0.000 0.456 138 I N 2.658 123.167 120.570 -0.101 0.000 2.110 138 I HA -0.206 3.964 4.170 -0.001 0.000 0.236 138 I C 3.035 179.083 176.117 -0.116 0.000 1.068 138 I CA 1.391 62.642 61.300 -0.081 0.000 1.333 138 I CB -1.137 36.842 38.000 -0.034 0.000 1.054 138 I HN 0.518 nan 8.210 nan 0.000 0.402 139 S N 0.919 116.571 115.700 -0.080 0.000 2.408 139 S HA -0.424 4.045 4.470 -0.001 0.000 0.241 139 S C 1.917 176.407 174.600 -0.183 0.000 1.080 139 S CA 2.199 60.333 58.200 -0.111 0.000 1.109 139 S CB -1.127 62.049 63.200 -0.041 0.000 0.966 139 S HN 0.485 nan 8.310 nan 0.000 0.449 140 Q N 0.721 120.347 119.800 -0.290 0.000 2.182 140 Q HA -0.240 4.100 4.340 -0.001 0.000 0.213 140 Q C 2.550 178.461 176.000 -0.148 0.000 1.000 140 Q CA 2.187 57.836 55.803 -0.257 0.000 0.889 140 Q CB -0.293 28.252 28.738 -0.322 0.000 0.932 140 Q HN 0.750 nan 8.270 nan 0.000 0.415 141 Q N 0.126 119.851 119.800 -0.125 0.000 2.291 141 Q HA -0.059 4.281 4.340 -0.001 0.000 0.205 141 Q C 0.159 176.113 176.000 -0.077 0.000 0.970 141 Q CA 0.756 56.507 55.803 -0.087 0.000 0.876 141 Q CB -0.034 28.658 28.738 -0.076 0.000 0.935 141 Q HN 0.318 nan 8.270 nan 0.000 0.455 142 R N 1.460 121.908 120.500 -0.087 0.000 2.441 142 R HA 0.341 4.680 4.340 -0.001 0.000 0.300 142 R C 1.036 177.294 176.300 -0.070 0.000 1.284 142 R CA 0.367 56.421 56.100 -0.077 0.000 1.069 142 R CB 0.095 30.345 30.300 -0.082 0.000 1.087 142 R HN 0.130 nan 8.270 nan 0.000 0.519 143 A N 3.084 125.871 122.820 -0.055 0.000 2.023 143 A HA -0.282 4.037 4.320 -0.001 0.000 0.223 143 A C 1.571 179.127 177.584 -0.045 0.000 1.180 143 A CA 1.878 53.889 52.037 -0.043 0.000 0.659 143 A CB -0.192 18.788 19.000 -0.034 0.000 0.817 143 A HN 0.533 nan 8.150 nan 0.000 0.466 144 N N -1.538 117.126 118.700 -0.061 0.000 2.336 144 N HA 0.197 4.937 4.740 -0.001 0.000 0.189 144 N C -0.617 174.822 175.510 -0.118 0.000 1.113 144 N CA 0.018 53.022 53.050 -0.076 0.000 0.858 144 N CB 0.030 38.472 38.487 -0.074 0.000 0.970 144 N HN 0.316 nan 8.380 nan 0.000 0.471 145 L N 0.914 122.067 121.223 -0.115 0.000 2.295 145 L HA 0.433 4.772 4.340 -0.001 0.000 0.285 145 L C -0.373 176.415 176.870 -0.136 0.000 1.035 145 L CA -0.514 54.233 54.840 -0.155 0.000 0.806 145 L CB 1.525 43.496 42.059 -0.147 0.000 1.214 145 L HN -0.063 nan 8.230 nan 0.000 0.426 146 Q N 1.746 121.449 119.800 -0.161 0.000 2.271 146 Q HA 0.580 4.919 4.340 -0.001 0.000 0.258 146 Q C -0.616 175.290 176.000 -0.156 0.000 0.936 146 Q CA -0.336 55.430 55.803 -0.060 0.000 0.909 146 Q CB 1.398 30.186 28.738 0.083 0.000 1.253 146 Q HN 0.774 nan 8.270 nan 0.000 0.440 147 T N 0.784 115.167 114.554 -0.286 0.000 2.936 147 T HA 0.835 5.184 4.350 -0.001 0.000 0.282 147 T C -0.034 174.517 174.700 -0.248 0.000 1.003 147 T CA -0.727 60.962 62.100 -0.684 0.000 1.005 147 T CB 0.873 68.744 68.868 -1.662 0.000 1.097 147 T HN 0.519 nan 8.240 nan 0.000 0.532 148 I N 0.798 121.359 120.570 -0.015 0.000 2.649 148 I HA 0.399 4.569 4.170 -0.001 0.000 0.289 148 I C -1.412 174.798 176.117 0.154 0.000 1.222 148 I CA -0.918 60.367 61.300 -0.024 0.000 1.046 148 I CB 2.167 39.848 38.000 -0.531 0.000 1.272 148 I HN 0.553 nan 8.210 nan 0.000 0.425 149 I N 5.389 126.054 120.570 0.158 0.000 2.460 149 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 149 I C -0.071 176.100 176.117 0.091 0.000 0.989 149 I CA -0.262 61.128 61.300 0.151 0.000 1.173 149 I CB 1.644 39.756 38.000 0.186 0.000 1.338 149 I HN 0.696 nan 8.210 nan 0.000 0.456 150 C N 8.122 127.568 119.300 0.243 0.000 2.615 150 C HA 0.373 4.832 4.460 -0.001 0.000 0.503 150 C C 0.463 175.660 174.990 0.345 0.000 1.039 150 C CA -0.514 58.717 59.018 0.355 0.000 1.226 150 C CB -2.252 25.856 27.740 0.614 0.000 1.447 150 C HN 0.588 nan 8.230 nan 0.000 0.572 151 L N 5.420 126.750 121.223 0.178 0.000 2.783 151 L HA 0.153 4.492 4.340 -0.001 0.000 0.235 151 L C 2.249 179.192 176.870 0.122 0.000 1.260 151 L CA -0.010 54.880 54.840 0.084 0.000 1.184 151 L CB 0.152 42.128 42.059 -0.139 0.000 1.472 151 L HN 0.651 nan 8.230 nan 0.000 0.426 152 Q N -0.220 119.725 119.800 0.241 0.000 2.389 152 Q HA -0.211 4.129 4.340 -0.001 0.000 0.213 152 Q C 1.658 177.768 176.000 0.182 0.000 0.989 152 Q CA 1.683 57.618 55.803 0.219 0.000 0.891 152 Q CB -0.536 28.366 28.738 0.273 0.000 0.923 152 Q HN 0.600 nan 8.270 nan 0.000 0.455 153 G N 2.143 111.057 108.800 0.191 0.000 2.574 153 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.220 153 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.220 153 G C 1.549 176.507 174.900 0.097 0.000 1.173 153 G CA 1.460 46.656 45.100 0.159 0.000 0.772 153 G HN 0.510 nan 8.290 nan 0.000 0.585 154 R N 0.111 120.584 120.500 -0.046 0.000 2.139 154 R HA -0.048 4.291 4.340 -0.001 0.000 0.243 154 R C 2.204 178.513 176.300 0.014 0.000 1.145 154 R CA 1.304 57.294 56.100 -0.184 0.000 0.976 154 R CB -0.142 29.756 30.300 -0.671 0.000 0.866 154 R HN 0.221 nan 8.270 nan 0.000 0.449 155 K N 0.825 121.274 120.400 0.082 0.000 2.426 155 K HA 0.057 4.376 4.320 -0.001 0.000 0.193 155 K C 0.608 177.299 176.600 0.152 0.000 1.028 155 K CA 0.110 56.474 56.287 0.128 0.000 1.047 155 K CB 0.432 33.018 32.500 0.143 0.000 0.821 155 K HN 0.046 nan 8.250 nan 0.000 0.513 156 S N 2.692 118.503 115.700 0.185 0.000 2.596 156 S HA 0.021 4.491 4.470 -0.001 0.000 0.298 156 S C -1.717 172.923 174.600 0.067 0.000 1.255 156 S CA -1.050 57.280 58.200 0.216 0.000 1.083 156 S CB 0.817 64.213 63.200 0.326 0.000 0.837 156 S HN -0.087 nan 8.310 nan 0.000 0.499 157 P HA -0.180 nan 4.420 nan 0.000 0.218 157 P C 0.695 177.881 177.300 -0.191 0.000 1.154 157 P CA 1.751 64.688 63.100 -0.271 0.000 0.872 157 P CB -0.164 31.210 31.700 -0.544 0.000 0.790 158 Y N -1.373 119.110 120.300 0.304 0.000 2.207 158 Y HA -0.180 4.370 4.550 -0.001 0.000 0.287 158 Y C 2.353 178.360 175.900 0.178 0.000 1.156 158 Y CA 0.511 58.790 58.100 0.298 0.000 1.182 158 Y CB -1.062 37.534 38.460 0.227 0.000 0.979 158 Y HN -0.065 nan 8.280 nan 0.000 0.521 159 I N -0.701 120.014 120.570 0.243 0.000 2.185 159 I HA -0.191 3.979 4.170 -0.001 0.000 0.235 159 I C 2.402 178.579 176.117 0.100 0.000 1.069 159 I CA 0.868 62.281 61.300 0.187 0.000 1.354 159 I CB -1.527 36.603 38.000 0.217 0.000 1.093 159 I HN 0.049 nan 8.210 nan 0.000 0.411 160 V N 1.578 121.550 119.914 0.098 0.000 2.252 160 V HA -0.363 3.756 4.120 -0.001 0.000 0.255 160 V C 2.743 178.834 176.094 -0.005 0.000 1.071 160 V CA 2.577 64.914 62.300 0.062 0.000 1.050 160 V CB -1.182 30.692 31.823 0.086 0.000 0.654 160 V HN 0.369 nan 8.190 nan 0.000 0.448 161 R N 0.735 121.177 120.500 -0.097 0.000 2.103 161 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 161 R C 2.140 178.357 176.300 -0.138 0.000 1.142 161 R CA 2.078 58.042 56.100 -0.226 0.000 0.960 161 R CB -0.939 29.050 30.300 -0.519 0.000 0.858 161 R HN 0.542 nan 8.270 nan 0.000 0.439 162 A N 0.508 123.306 122.820 -0.037 0.000 1.832 162 A HA -0.164 4.155 4.320 -0.001 0.000 0.214 162 A C 2.093 179.651 177.584 -0.044 0.000 1.200 162 A CA 1.686 53.720 52.037 -0.005 0.000 0.610 162 A CB -0.767 18.267 19.000 0.056 0.000 0.842 162 A HN 0.423 nan 8.150 nan 0.000 0.444 163 K N -0.180 120.180 120.400 -0.067 0.000 2.071 163 K HA -0.294 4.026 4.320 -0.001 0.000 0.217 163 K C 1.939 178.545 176.600 0.009 0.000 1.054 163 K CA 2.291 58.498 56.287 -0.133 0.000 0.937 163 K CB -0.262 32.060 32.500 -0.297 0.000 0.719 163 K HN 0.663 nan 8.250 nan 0.000 0.454 164 E N 0.436 120.683 120.200 0.079 0.000 2.051 164 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 164 E C 2.172 178.734 176.600 -0.063 0.000 0.991 164 E CA 1.328 57.766 56.400 0.064 0.000 0.799 164 E CB -0.105 29.576 29.700 -0.033 0.000 0.748 164 E HN 0.297 nan 8.360 nan 0.000 0.449 165 L N 0.701 121.846 121.223 -0.130 0.000 1.990 165 L HA -0.262 4.077 4.340 -0.001 0.000 0.213 165 L C 2.521 179.335 176.870 -0.094 0.000 1.072 165 L CA 1.275 55.995 54.840 -0.199 0.000 0.755 165 L CB -0.543 41.343 42.059 -0.288 0.000 0.889 165 L HN 0.201 nan 8.230 nan 0.000 0.432 166 I N -0.152 120.390 120.570 -0.045 0.000 2.058 166 I HA -0.370 3.800 4.170 -0.001 0.000 0.235 166 I C 2.789 178.885 176.117 -0.035 0.000 1.053 166 I CA 1.801 63.086 61.300 -0.025 0.000 1.313 166 I CB -0.447 37.523 38.000 -0.050 0.000 1.039 166 I HN 0.377 nan 8.210 nan 0.000 0.396 167 S N 0.464 116.144 115.700 -0.033 0.000 2.414 167 S HA -0.327 4.143 4.470 -0.001 0.000 0.241 167 S C 1.494 176.075 174.600 -0.031 0.000 1.079 167 S CA 1.969 60.160 58.200 -0.016 0.000 1.087 167 S CB -0.924 62.319 63.200 0.071 0.000 0.927 167 S HN 0.555 nan 8.310 nan 0.000 0.456 168 E N 1.300 121.474 120.200 -0.044 0.000 2.359 168 E HA 0.348 4.697 4.350 -0.001 0.000 0.187 168 E C 1.028 177.603 176.600 -0.041 0.000 1.081 168 E CA 0.078 56.445 56.400 -0.054 0.000 0.929 168 E CB -0.549 29.104 29.700 -0.078 0.000 1.086 168 E HN 0.710 nan 8.360 nan 0.000 0.462 169 G N 0.805 109.587 108.800 -0.030 0.000 2.321 169 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.287 169 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.287 169 G C 0.985 175.886 174.900 0.003 0.000 1.018 169 G CA 0.410 45.499 45.100 -0.018 0.000 0.855 169 G HN 0.482 nan 8.290 nan 0.000 0.507 170 C N -0.621 118.690 119.300 0.019 0.000 2.432 170 C HA 0.109 4.568 4.460 -0.001 0.000 0.280 170 C C 2.353 177.436 174.990 0.155 0.000 1.353 170 C CA 1.268 60.342 59.018 0.092 0.000 1.766 170 C CB -0.859 26.925 27.740 0.075 0.000 1.924 170 C HN 0.881 nan 8.230 nan 0.000 0.509 171 I N -1.942 118.693 120.570 0.108 0.000 3.947 171 I HA 0.513 4.683 4.170 -0.001 0.000 0.327 171 I C 0.921 177.035 176.117 -0.005 0.000 1.519 171 I CA 0.417 61.755 61.300 0.063 0.000 1.122 171 I CB -0.557 37.506 38.000 0.104 0.000 1.146 171 I HN 0.280 nan 8.210 nan 0.000 0.442 172 G N 1.836 110.630 108.800 -0.011 0.000 2.525 172 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.248 172 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.248 172 G C -0.859 174.018 174.900 -0.038 0.000 1.238 172 G CA 0.100 45.181 45.100 -0.032 0.000 0.926 172 G HN 0.425 nan 8.290 nan 0.000 0.574 173 D N 1.273 121.643 120.400 -0.049 0.000 2.210 173 D HA 0.468 5.108 4.640 -0.001 0.000 0.249 173 D C 1.287 177.551 176.300 -0.060 0.000 1.078 173 D CA -0.272 53.697 54.000 -0.051 0.000 0.875 173 D CB 0.848 41.620 40.800 -0.046 0.000 1.175 173 D HN 0.478 nan 8.370 nan 0.000 0.440 174 I N 1.762 122.299 120.570 -0.054 0.000 2.813 174 I HA -0.056 4.114 4.170 -0.001 0.000 0.287 174 I C 1.519 177.609 176.117 -0.045 0.000 1.196 174 I CA 0.035 61.307 61.300 -0.047 0.000 1.421 174 I CB 0.407 38.385 38.000 -0.036 0.000 1.365 174 I HN 0.382 nan 8.210 nan 0.000 0.591 175 N N 2.152 120.828 118.700 -0.040 0.000 2.652 175 N HA -0.007 4.732 4.740 -0.001 0.000 0.226 175 N C 0.381 175.920 175.510 0.048 0.000 1.023 175 N CA 0.425 53.470 53.050 -0.009 0.000 1.126 175 N CB 0.896 39.363 38.487 -0.033 0.000 1.476 175 N HN 0.710 nan 8.380 nan 0.000 0.537 176 S N -0.041 115.724 115.700 0.107 0.000 2.600 176 S HA 0.693 5.162 4.470 -0.001 0.000 0.300 176 S C -0.929 173.741 174.600 0.118 0.000 1.087 176 S CA -0.673 57.595 58.200 0.113 0.000 0.965 176 S CB 1.207 64.482 63.200 0.126 0.000 1.089 176 S HN 0.150 nan 8.310 nan 0.000 0.496 177 I N 1.850 122.484 120.570 0.106 0.000 2.647 177 I HA 0.482 4.652 4.170 -0.001 0.000 0.295 177 I C -1.113 175.077 176.117 0.122 0.000 1.078 177 I CA -0.607 60.762 61.300 0.115 0.000 1.048 177 I CB 2.402 40.473 38.000 0.119 0.000 1.239 177 I HN 0.676 nan 8.210 nan 0.000 0.421 178 E N 5.695 125.967 120.200 0.119 0.000 2.272 178 E HA 0.673 5.022 4.350 -0.001 0.000 0.269 178 E C -1.241 175.438 176.600 0.132 0.000 0.877 178 E CA -0.401 56.068 56.400 0.114 0.000 0.755 178 E CB 3.066 32.812 29.700 0.075 0.000 1.192 178 E HN 0.358 nan 8.360 nan 0.000 0.422 179 I N 0.555 121.219 120.570 0.157 0.000 3.108 179 I HA 0.645 4.815 4.170 -0.001 0.000 0.312 179 I C -0.431 175.757 176.117 0.119 0.000 1.095 179 I CA -0.955 60.446 61.300 0.167 0.000 1.000 179 I CB 2.299 40.460 38.000 0.268 0.000 1.229 179 I HN 0.315 nan 8.210 nan 0.000 0.454 180 S N 0.164 115.902 115.700 0.064 0.000 2.535 180 S HA 0.785 5.254 4.470 -0.001 0.000 0.272 180 S C -0.728 173.695 174.600 -0.295 0.000 1.149 180 S CA -0.510 57.648 58.200 -0.071 0.000 0.888 180 S CB 2.089 65.250 63.200 -0.066 0.000 1.110 180 S HN 0.988 nan 8.310 nan 0.000 0.463 181 G N 1.758 110.149 108.800 -0.681 0.000 2.687 181 G HA2 0.696 4.656 3.960 -0.001 0.000 0.291 181 G HA3 0.696 4.656 3.960 -0.001 0.000 0.291 181 G C -1.890 172.398 174.900 -1.020 0.000 1.420 181 G CA -0.600 43.766 45.100 -1.225 0.000 0.796 181 G HN 0.576 nan 8.290 nan 0.000 0.485 182 N N -1.972 116.164 118.700 -0.939 0.000 2.369 182 N HA 0.514 5.253 4.740 -0.001 0.000 0.287 182 N C 0.838 176.030 175.510 -0.531 0.000 1.067 182 N CA 0.183 52.895 53.050 -0.562 0.000 0.888 182 N CB 2.158 40.409 38.487 -0.393 0.000 1.616 182 N HN 0.618 nan 8.380 nan 0.000 0.482 183 G N 0.529 109.152 108.800 -0.295 0.000 2.494 183 G HA2 0.342 4.301 3.960 -0.001 0.000 0.216 183 G HA3 0.342 4.301 3.960 -0.001 0.000 0.216 183 G C 0.947 175.511 174.900 -0.561 0.000 1.140 183 G CA 0.784 45.716 45.100 -0.280 0.000 0.801 183 G HN 0.996 nan 8.290 nan 0.000 0.536 184 G N -0.157 108.428 108.800 -0.358 0.000 3.922 184 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.208 184 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.208 184 G C 1.093 175.900 174.900 -0.154 0.000 1.491 184 G CA 0.429 45.355 45.100 -0.289 0.000 1.017 184 G HN 0.574 nan 8.290 nan 0.000 0.603 185 W N 0.766 122.100 121.300 0.055 0.000 3.239 185 W HA 0.649 5.308 4.660 -0.001 0.000 0.368 185 W C 0.378 176.675 176.519 -0.370 0.000 1.154 185 W CA -0.387 56.865 57.345 -0.155 0.000 1.860 185 W CB -0.592 28.764 29.460 -0.174 0.000 1.094 185 W HN 0.367 nan 8.180 nan 0.000 0.643 186 Y N 1.272 121.656 120.300 0.141 0.000 2.708 186 Y HA 0.416 4.965 4.550 -0.001 0.000 0.287 186 Y C 1.790 177.712 175.900 0.036 0.000 1.145 186 Y CA -0.359 57.810 58.100 0.115 0.000 1.249 186 Y CB -0.222 38.261 38.460 0.039 0.000 1.152 186 Y HN -0.156 nan 8.280 nan 0.000 0.532 187 G N -0.869 108.003 108.800 0.120 0.000 2.481 187 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.251 187 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.251 187 G C -0.139 174.762 174.900 0.002 0.000 1.492 187 G CA -0.123 45.040 45.100 0.105 0.000 1.060 187 G HN 0.359 nan 8.290 nan 0.000 0.553 188 Y N 0.060 120.448 120.300 0.147 0.000 2.485 188 Y HA 0.328 4.877 4.550 -0.001 0.000 0.260 188 Y C 0.466 176.501 175.900 0.226 0.000 1.173 188 Y CA 0.139 58.343 58.100 0.174 0.000 1.252 188 Y CB 0.516 39.093 38.460 0.196 0.000 1.123 188 Y HN 0.325 nan 8.280 nan 0.000 0.524 189 E N 0.242 120.598 120.200 0.260 0.000 2.321 189 E HA 0.407 4.757 4.350 -0.001 0.000 0.278 189 E C -0.983 175.718 176.600 0.168 0.000 0.902 189 E CA -0.947 55.594 56.400 0.236 0.000 0.758 189 E CB 2.464 32.295 29.700 0.218 0.000 1.213 189 E HN 0.043 nan 8.360 nan 0.000 0.426 190 R N 2.698 123.273 120.500 0.126 0.000 2.744 190 R HA 0.584 4.924 4.340 -0.001 0.000 0.279 190 R C -2.892 173.433 176.300 0.041 0.000 0.977 190 R CA -2.008 54.141 56.100 0.082 0.000 0.906 190 R CB 1.713 31.992 30.300 -0.035 0.000 1.197 190 R HN 0.218 nan 8.270 nan 0.000 0.463 191 P HA 0.152 nan 4.420 nan 0.000 0.286 191 P C 0.681 177.954 177.300 -0.045 0.000 1.261 191 P CA -0.693 62.405 63.100 -0.004 0.000 0.821 191 P CB 0.811 32.501 31.700 -0.017 0.000 1.013 192 M N 1.799 121.381 119.600 -0.029 0.000 2.151 192 M HA -0.227 4.253 4.480 -0.001 0.000 0.256 192 M C 1.731 177.995 176.300 -0.061 0.000 1.072 192 M CA 2.345 57.620 55.300 -0.040 0.000 1.090 192 M CB -1.142 31.444 32.600 -0.023 0.000 1.294 192 M HN 0.412 nan 8.290 nan 0.000 0.415 193 R N -0.430 120.034 120.500 -0.060 0.000 2.189 193 R HA 0.048 4.387 4.340 -0.001 0.000 0.223 193 R C 0.686 176.925 176.300 -0.101 0.000 1.092 193 R CA 0.089 56.149 56.100 -0.068 0.000 0.989 193 R CB -0.302 29.964 30.300 -0.056 0.000 0.876 193 R HN 0.238 nan 8.270 nan 0.000 0.457 194 S N 2.186 117.802 115.700 -0.139 0.000 2.626 194 S HA 0.023 4.493 4.470 -0.001 0.000 0.303 194 S C -2.256 172.277 174.600 -0.112 0.000 1.256 194 S CA -0.594 57.496 58.200 -0.182 0.000 1.069 194 S CB 0.477 63.574 63.200 -0.171 0.000 0.807 194 S HN -0.021 nan 8.310 nan 0.000 0.500 195 P HA 0.136 nan 4.420 nan 0.000 0.271 195 P C 0.347 177.692 177.300 0.076 0.000 1.233 195 P CA -0.216 62.843 63.100 -0.069 0.000 0.764 195 P CB 0.548 32.096 31.700 -0.253 0.000 0.825 196 E N 3.002 123.245 120.200 0.071 0.000 2.147 196 E HA -0.302 4.048 4.350 -0.001 0.000 0.199 196 E C 1.573 178.343 176.600 0.282 0.000 1.005 196 E CA 1.872 58.322 56.400 0.082 0.000 0.810 196 E CB -1.427 28.302 29.700 0.050 0.000 0.736 196 E HN 0.681 nan 8.360 nan 0.000 0.460 197 Y N 0.159 120.558 120.300 0.165 0.000 2.242 197 Y HA -0.027 4.522 4.550 -0.001 0.000 0.291 197 Y C 1.885 177.837 175.900 0.085 0.000 1.137 197 Y CA 0.379 58.540 58.100 0.103 0.000 1.181 197 Y CB -0.520 37.952 38.460 0.021 0.000 0.989 197 Y HN -0.053 nan 8.280 nan 0.000 0.527 198 L N 0.584 121.333 121.223 -0.790 0.000 2.034 198 L HA -0.272 4.067 4.340 -0.001 0.000 0.217 198 L C 1.575 178.209 176.870 -0.393 0.000 1.077 198 L CA 1.671 56.006 54.840 -0.840 0.000 0.769 198 L CB -1.588 39.741 42.059 -1.217 0.000 0.890 198 L HN 0.504 nan 8.230 nan 0.000 0.435 199 Y N -1.832 118.449 120.300 -0.032 0.000 2.495 199 Y HA 0.254 4.803 4.550 -0.001 0.000 0.293 199 Y C 0.583 176.539 175.900 0.093 0.000 1.186 199 Y CA -1.571 56.591 58.100 0.104 0.000 1.266 199 Y CB -0.992 37.502 38.460 0.057 0.000 1.101 199 Y HN 0.117 nan 8.280 nan 0.000 0.517 200 D N 1.749 122.282 120.400 0.221 0.000 2.422 200 D HA 0.013 4.653 4.640 -0.001 0.000 0.227 200 D C 1.520 177.889 176.300 0.115 0.000 1.190 200 D CA -0.065 54.029 54.000 0.158 0.000 0.905 200 D CB 0.003 40.893 40.800 0.151 0.000 1.034 200 D HN 0.363 nan 8.370 nan 0.000 0.507 201 I N 2.975 123.606 120.570 0.101 0.000 2.504 201 I HA -0.460 3.710 4.170 -0.001 0.000 0.230 201 I C 1.211 177.341 176.117 0.022 0.000 0.933 201 I CA 1.951 63.286 61.300 0.060 0.000 1.236 201 I CB 0.130 38.153 38.000 0.038 0.000 0.947 201 I HN 0.449 nan 8.210 nan 0.000 0.390 202 E N 0.655 120.863 120.200 0.014 0.000 2.463 202 E HA -0.171 4.179 4.350 -0.001 0.000 0.201 202 E C 2.056 178.654 176.600 -0.004 0.000 1.045 202 E CA 1.127 57.519 56.400 -0.013 0.000 0.872 202 E CB -0.097 29.598 29.700 -0.008 0.000 0.797 202 E HN 0.789 nan 8.360 nan 0.000 0.538 203 S N -0.249 115.475 115.700 0.041 0.000 2.389 203 S HA -0.226 4.244 4.470 -0.001 0.000 0.229 203 S C 1.933 176.547 174.600 0.023 0.000 1.048 203 S CA 1.144 59.389 58.200 0.076 0.000 1.117 203 S CB -0.830 62.466 63.200 0.160 0.000 1.020 203 S HN 0.443 nan 8.310 nan 0.000 0.430 204 G N -0.490 108.308 108.800 -0.004 0.000 2.143 204 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.175 204 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.175 204 G C -0.221 174.668 174.900 -0.019 0.000 1.004 204 G CA -0.207 44.864 45.100 -0.049 0.000 0.671 204 G HN 1.077 nan 8.290 nan 0.000 0.512 205 V N 1.437 121.372 119.914 0.034 0.000 2.569 205 V HA 0.784 4.904 4.120 -0.001 0.000 0.301 205 V C -0.158 175.986 176.094 0.084 0.000 1.044 205 V CA -0.116 62.223 62.300 0.064 0.000 0.874 205 V CB 1.684 33.562 31.823 0.093 0.000 1.002 205 V HN 1.002 nan 8.190 nan 0.000 0.424 206 N N 3.416 122.157 118.700 0.069 0.000 3.356 206 N HA 0.323 5.062 4.740 -0.001 0.000 0.246 206 N C 0.048 175.477 175.510 -0.135 0.000 1.480 206 N CA -0.828 52.169 53.050 -0.088 0.000 0.877 206 N CB 0.763 39.202 38.487 -0.080 0.000 1.431 206 N HN 0.245 nan 8.380 nan 0.000 0.500 207 L N 0.547 121.509 121.223 -0.436 0.000 2.012 207 L HA -0.203 4.136 4.340 -0.001 0.000 0.236 207 L C 1.797 178.613 176.870 -0.091 0.000 1.099 207 L CA 2.246 56.922 54.840 -0.274 0.000 0.821 207 L CB -1.177 40.688 42.059 -0.323 0.000 0.918 207 L HN 0.735 nan 8.230 nan 0.000 0.445 208 I N -0.802 119.685 120.570 -0.137 0.000 2.052 208 I HA -0.410 3.759 4.170 -0.001 0.000 0.235 208 I C 2.711 178.897 176.117 0.116 0.000 1.046 208 I CA 2.095 63.349 61.300 -0.076 0.000 1.308 208 I CB -1.198 36.714 38.000 -0.148 0.000 1.031 208 I HN 0.594 nan 8.210 nan 0.000 0.395 209 S N 1.026 116.820 115.700 0.156 0.000 2.401 209 S HA -0.361 4.109 4.470 -0.001 0.000 0.236 209 S C 1.886 176.671 174.600 0.308 0.000 1.058 209 S CA 2.211 60.516 58.200 0.176 0.000 1.151 209 S CB -0.976 62.268 63.200 0.073 0.000 1.049 209 S HN 0.641 nan 8.310 nan 0.000 0.432 210 N N 0.831 119.702 118.700 0.285 0.000 2.308 210 N HA 0.017 4.757 4.740 -0.001 0.000 0.224 210 N C 1.898 177.751 175.510 0.571 0.000 1.024 210 N CA 1.358 54.713 53.050 0.508 0.000 1.118 210 N CB -0.518 38.206 38.487 0.394 0.000 1.399 210 N HN 0.498 nan 8.380 nan 0.000 0.594 211 S N 0.925 116.898 115.700 0.454 0.000 2.426 211 S HA -0.240 4.230 4.470 -0.001 0.000 0.253 211 S C 1.828 176.653 174.600 0.375 0.000 1.104 211 S CA 1.961 60.411 58.200 0.417 0.000 1.158 211 S CB -0.980 62.406 63.200 0.311 0.000 1.043 211 S HN 0.532 nan 8.310 nan 0.000 0.443 212 F N 2.731 122.579 119.950 -0.170 0.000 2.074 212 F HA 0.145 4.672 4.527 -0.001 0.000 0.293 212 F C 2.488 178.122 175.800 -0.277 0.000 1.116 212 F CA 1.060 58.647 58.000 -0.687 0.000 1.212 212 F CB -1.358 36.990 39.000 -1.086 0.000 0.998 212 F HN 0.198 nan 8.300 nan 0.000 0.471 213 G N 0.403 109.003 108.800 -0.332 0.000 2.624 213 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.221 213 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.221 213 G C 1.833 176.399 174.900 -0.556 0.000 1.169 213 G CA 1.501 46.354 45.100 -0.412 0.000 0.771 213 G HN 0.515 nan 8.290 nan 0.000 0.598 214 H N 0.503 119.395 119.070 -0.298 0.000 2.289 214 H HA -0.103 4.452 4.556 -0.001 0.000 0.296 214 H C 2.986 178.188 175.328 -0.210 0.000 1.091 214 H CA 2.027 57.917 56.048 -0.262 0.000 1.274 214 H CB -0.626 29.171 29.762 0.058 0.000 1.364 214 H HN 0.350 nan 8.280 nan 0.000 0.490 215 T N 1.705 116.269 114.554 0.017 0.000 2.569 215 T HA -0.174 4.176 4.350 -0.001 0.000 0.263 215 T C 2.147 176.775 174.700 -0.121 0.000 1.074 215 T CA 1.411 63.532 62.100 0.035 0.000 1.176 215 T CB -0.690 68.325 68.868 0.244 0.000 0.863 215 T HN 0.165 nan 8.240 nan 0.000 0.410 216 I N 2.241 122.533 120.570 -0.464 0.000 2.113 216 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 216 I C 2.129 178.129 176.117 -0.194 0.000 1.064 216 I CA 1.995 63.043 61.300 -0.420 0.000 1.320 216 I CB -0.813 36.543 38.000 -1.072 0.000 1.028 216 I HN 0.354 nan 8.210 nan 0.000 0.406 217 D N -0.700 119.530 120.400 -0.283 0.000 2.133 217 D HA -0.233 4.406 4.640 -0.001 0.000 0.192 217 D C 2.216 178.513 176.300 -0.005 0.000 1.001 217 D CA 1.903 55.810 54.000 -0.155 0.000 0.844 217 D CB -0.311 40.300 40.800 -0.314 0.000 0.944 217 D HN 0.249 nan 8.370 nan 0.000 0.447 218 V N -0.119 119.796 119.914 0.001 0.000 2.594 218 V HA -0.147 3.972 4.120 -0.001 0.000 0.253 218 V C 2.220 178.394 176.094 0.133 0.000 1.069 218 V CA 1.635 64.011 62.300 0.127 0.000 1.082 218 V CB -0.330 31.564 31.823 0.118 0.000 0.680 218 V HN 0.404 nan 8.190 nan 0.000 0.469 219 L N -0.347 120.915 121.223 0.065 0.000 2.049 219 L HA -0.125 4.214 4.340 -0.001 0.000 0.203 219 L C 2.422 179.268 176.870 -0.040 0.000 1.074 219 L CA 1.814 56.675 54.840 0.034 0.000 0.749 219 L CB -0.716 41.388 42.059 0.075 0.000 0.907 219 L HN 0.291 nan 8.230 nan 0.000 0.439 220 Q N -1.234 118.564 119.800 -0.003 0.000 2.197 220 Q HA -0.271 4.068 4.340 -0.001 0.000 0.207 220 Q C 2.097 178.058 176.000 -0.064 0.000 0.984 220 Q CA 2.143 57.922 55.803 -0.040 0.000 0.869 220 Q CB -0.523 28.309 28.738 0.157 0.000 0.906 220 Q HN 0.634 nan 8.270 nan 0.000 0.426 221 Y N 1.056 121.319 120.300 -0.062 0.000 2.153 221 Y HA -0.187 4.363 4.550 -0.001 0.000 0.289 221 Y C 1.894 177.665 175.900 -0.215 0.000 1.127 221 Y CA 1.083 59.144 58.100 -0.064 0.000 1.131 221 Y CB -0.335 38.102 38.460 -0.038 0.000 0.995 221 Y HN -0.046 nan 8.280 nan 0.000 0.505 222 I N -0.069 120.334 120.570 -0.278 0.000 2.076 222 I HA -0.411 3.758 4.170 -0.001 0.000 0.237 222 I C 2.591 178.453 176.117 -0.425 0.000 1.059 222 I CA 2.483 63.578 61.300 -0.342 0.000 1.317 222 I CB -1.077 36.849 38.000 -0.122 0.000 1.037 222 I HN 0.346 nan 8.210 nan 0.000 0.398 223 T N -0.738 113.609 114.554 -0.343 0.000 2.635 223 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 223 T C 1.615 175.966 174.700 -0.581 0.000 1.040 223 T CA 1.155 63.039 62.100 -0.360 0.000 1.156 223 T CB -1.171 67.493 68.868 -0.339 0.000 0.863 223 T HN 0.755 nan 8.240 nan 0.000 0.430 224 G N 0.632 108.889 108.800 -0.905 0.000 2.270 224 G HA2 0.036 3.996 3.960 -0.001 0.000 0.224 224 G HA3 0.036 3.996 3.960 -0.001 0.000 0.224 224 G C -0.056 173.741 174.900 -1.838 0.000 1.079 224 G CA 0.330 44.415 45.100 -1.692 0.000 0.807 224 G HN 1.324 nan 8.290 nan 0.000 0.492 225 S N -1.119 113.818 115.700 -1.271 0.000 2.536 225 S HA 0.799 5.268 4.470 -0.001 0.000 0.271 225 S C -0.352 174.169 174.600 -0.131 0.000 1.134 225 S CA -0.697 57.201 58.200 -0.503 0.000 0.897 225 S CB 1.588 64.605 63.200 -0.305 0.000 1.094 225 S HN 0.472 nan 8.310 nan 0.000 0.473 226 Y N 1.419 121.851 120.300 0.220 0.000 2.496 226 Y HA 0.553 5.102 4.550 -0.001 0.000 0.325 226 Y C 0.220 176.119 175.900 -0.002 0.000 1.271 226 Y CA -0.938 57.270 58.100 0.180 0.000 1.368 226 Y CB 0.750 39.331 38.460 0.201 0.000 1.415 226 Y HN 0.634 nan 8.280 nan 0.000 0.527 227 F N 0.378 120.533 119.950 0.342 0.000 2.370 227 F HA 0.121 4.648 4.527 -0.001 0.000 0.324 227 F C 1.137 177.031 175.800 0.157 0.000 1.116 227 F CA 0.194 58.325 58.000 0.217 0.000 1.123 227 F CB 1.287 40.420 39.000 0.223 0.000 1.238 227 F HN 0.508 nan 8.300 nan 0.000 0.536 228 Q N 1.927 121.962 119.800 0.392 0.000 2.530 228 Q HA 0.142 4.481 4.340 -0.001 0.000 0.198 228 Q C -0.474 175.639 176.000 0.189 0.000 0.956 228 Q CA 0.134 56.072 55.803 0.224 0.000 0.870 228 Q CB 0.427 29.264 28.738 0.165 0.000 1.050 228 Q HN 0.674 nan 8.270 nan 0.000 0.604 229 K N 0.198 120.708 120.400 0.184 0.000 2.400 229 K HA 0.647 4.966 4.320 -0.001 0.000 0.246 229 K C -0.714 175.900 176.600 0.024 0.000 0.995 229 K CA -0.934 55.406 56.287 0.088 0.000 0.840 229 K CB 2.305 34.834 32.500 0.047 0.000 1.293 229 K HN 0.371 nan 8.250 nan 0.000 0.445 230 I N -2.386 118.139 120.570 -0.075 0.000 3.066 230 I HA 0.535 4.705 4.170 -0.001 0.000 0.307 230 I C -2.087 173.899 176.117 -0.218 0.000 1.366 230 I CA -0.969 60.179 61.300 -0.253 0.000 0.972 230 I CB 2.409 40.223 38.000 -0.310 0.000 1.307 230 I HN 0.851 nan 8.210 nan 0.000 0.470 231 N N 1.983 120.468 118.700 -0.357 0.000 2.225 231 N HA 0.876 5.615 4.740 -0.001 0.000 0.298 231 N C -1.551 173.844 175.510 -0.191 0.000 1.076 231 N CA -0.294 52.628 53.050 -0.213 0.000 0.792 231 N CB 2.565 40.951 38.487 -0.169 0.000 1.498 231 N HN 1.100 nan 8.380 nan 0.000 0.474 232 A N 2.473 125.243 122.820 -0.083 0.000 2.515 232 A HA 0.750 5.069 4.320 -0.001 0.000 0.298 232 A C -1.306 176.237 177.584 -0.069 0.000 1.059 232 A CA -0.586 51.420 52.037 -0.051 0.000 0.698 232 A CB 1.311 20.307 19.000 -0.006 0.000 1.289 232 A HN 0.638 nan 8.150 nan 0.000 0.404 233 M N 2.089 121.647 119.600 -0.070 0.000 2.267 233 M HA 0.479 4.958 4.480 -0.001 0.000 0.289 233 M C -1.577 174.689 176.300 -0.056 0.000 1.043 233 M CA -0.059 55.209 55.300 -0.054 0.000 0.928 233 M CB 1.966 34.542 32.600 -0.040 0.000 1.613 233 M HN 0.572 nan 8.290 nan 0.000 0.450 234 I N 1.264 121.805 120.570 -0.048 0.000 2.406 234 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 234 I C -0.056 176.063 176.117 0.003 0.000 0.999 234 I CA -0.247 61.030 61.300 -0.037 0.000 1.124 234 I CB 2.127 40.084 38.000 -0.071 0.000 1.289 234 I HN 0.528 nan 8.210 nan 0.000 0.441 235 S N 3.942 119.656 115.700 0.024 0.000 2.608 235 S HA 0.498 4.968 4.470 -0.001 0.000 0.291 235 S C -0.315 174.307 174.600 0.037 0.000 1.146 235 S CA -0.534 57.682 58.200 0.027 0.000 1.043 235 S CB 0.800 64.007 63.200 0.012 0.000 1.037 235 S HN 0.659 nan 8.310 nan 0.000 0.520 236 N N 1.717 120.434 118.700 0.029 0.000 2.722 236 N HA 0.319 5.059 4.740 -0.001 0.000 0.242 236 N C -0.718 174.805 175.510 0.022 0.000 1.398 236 N CA -0.198 52.870 53.050 0.030 0.000 0.755 236 N CB 0.397 38.904 38.487 0.034 0.000 1.268 236 N HN 0.375 nan 8.380 nan 0.000 0.522 237 N N 0.470 119.183 118.700 0.022 0.000 2.205 237 N HA 0.239 4.978 4.740 -0.001 0.000 0.201 237 N C -0.466 175.053 175.510 0.015 0.000 1.128 237 N CA 0.357 53.427 53.050 0.033 0.000 0.867 237 N CB 1.248 39.769 38.487 0.055 0.000 0.996 237 N HN 0.416 nan 8.380 nan 0.000 0.503 238 I N 2.308 122.837 120.570 -0.069 0.000 2.428 238 I HA 0.240 4.409 4.170 -0.001 0.000 0.279 238 I C -1.909 174.149 176.117 -0.100 0.000 1.040 238 I CA -1.533 59.634 61.300 -0.222 0.000 1.171 238 I CB 2.572 40.287 38.000 -0.474 0.000 1.312 238 I HN -0.220 nan 8.210 nan 0.000 0.470 239 P HA 0.169 nan 4.420 nan 0.000 0.275 239 P C 0.153 177.428 177.300 -0.042 0.000 1.310 239 P CA 0.163 63.249 63.100 -0.024 0.000 0.904 239 P CB 0.896 32.593 31.700 -0.005 0.000 1.381 240 T N -0.083 114.423 114.554 -0.080 0.000 3.291 240 T HA 0.320 4.669 4.350 -0.001 0.000 0.344 240 T C -1.681 172.914 174.700 -0.175 0.000 1.293 240 T CA -0.427 61.605 62.100 -0.114 0.000 1.108 240 T CB 1.243 70.044 68.868 -0.111 0.000 1.231 240 T HN -0.071 nan 8.240 nan 0.000 0.474 241 Q N 2.264 121.950 119.800 -0.189 0.000 2.458 241 Q HA 0.674 5.013 4.340 -0.001 0.000 0.282 241 Q C -0.970 174.873 176.000 -0.261 0.000 1.106 241 Q CA -1.074 54.611 55.803 -0.196 0.000 0.814 241 Q CB 1.866 30.558 28.738 -0.076 0.000 1.425 241 Q HN 0.523 nan 8.270 nan 0.000 0.437 242 F N 0.817 120.802 119.950 0.057 0.000 2.471 242 F HA 0.222 4.749 4.527 -0.001 0.000 0.353 242 F C 0.082 175.890 175.800 0.014 0.000 1.113 242 F CA -0.398 57.629 58.000 0.045 0.000 1.262 242 F CB 0.559 39.604 39.000 0.075 0.000 1.146 242 F HN 0.278 nan 8.300 nan 0.000 0.578 243 L N 3.792 125.161 121.223 0.244 0.000 2.325 243 L HA 0.371 4.711 4.340 -0.001 0.000 0.279 243 L C -1.023 175.914 176.870 0.112 0.000 1.054 243 L CA -0.768 54.139 54.840 0.112 0.000 0.804 243 L CB 1.044 43.133 42.059 0.049 0.000 1.200 243 L HN 0.371 nan 8.230 nan 0.000 0.436 244 L N 3.252 124.514 121.223 0.066 0.000 2.296 244 L HA 0.328 4.667 4.340 -0.001 0.000 0.286 244 L C -0.432 176.455 176.870 0.027 0.000 1.023 244 L CA -0.734 54.136 54.840 0.051 0.000 0.812 244 L CB 1.279 43.371 42.059 0.055 0.000 1.223 244 L HN 0.523 nan 8.230 nan 0.000 0.421 245 D N 1.856 122.269 120.400 0.022 0.000 2.345 245 D HA 0.036 4.676 4.640 -0.001 0.000 0.247 245 D C 0.818 177.124 176.300 0.010 0.000 1.108 245 D CA -0.290 53.718 54.000 0.012 0.000 0.894 245 D CB 0.689 41.495 40.800 0.008 0.000 1.203 245 D HN 0.625 nan 8.370 nan 0.000 0.430 246 E N 1.707 121.910 120.200 0.005 0.000 2.435 246 E HA -0.445 3.904 4.350 -0.001 0.000 0.242 246 E C 1.928 178.533 176.600 0.010 0.000 1.125 246 E CA 2.630 59.033 56.400 0.004 0.000 1.067 246 E CB -0.821 28.880 29.700 0.000 0.000 0.903 246 E HN 0.794 nan 8.360 nan 0.000 0.466 247 N N -0.185 118.520 118.700 0.009 0.000 2.381 247 N HA 0.016 4.755 4.740 -0.001 0.000 0.182 247 N C 1.735 177.255 175.510 0.017 0.000 1.025 247 N CA 1.647 54.704 53.050 0.011 0.000 0.888 247 N CB -0.374 38.117 38.487 0.007 0.000 0.965 247 N HN 0.423 nan 8.380 nan 0.000 0.438 248 G N -1.299 107.513 108.800 0.019 0.000 2.184 248 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.206 248 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.206 248 G C 0.091 175.001 174.900 0.017 0.000 0.995 248 G CA 0.335 45.452 45.100 0.027 0.000 0.651 248 G HN 0.787 nan 8.290 nan 0.000 0.511 249 K N 1.329 121.733 120.400 0.008 0.000 2.401 249 K HA 0.389 4.708 4.320 -0.001 0.000 0.278 249 K C 0.840 177.438 176.600 -0.003 0.000 1.018 249 K CA -0.348 55.936 56.287 -0.005 0.000 0.981 249 K CB 0.398 32.893 32.500 -0.008 0.000 0.933 249 K HN 0.343 nan 8.250 nan 0.000 0.477 250 R N 1.026 121.512 120.500 -0.025 0.000 2.726 250 R HA 0.197 4.536 4.340 -0.001 0.000 0.272 250 R C -0.379 175.908 176.300 -0.022 0.000 1.097 250 R CA 0.365 56.449 56.100 -0.027 0.000 1.198 250 R CB 0.763 30.973 30.300 -0.150 0.000 1.114 250 R HN 0.648 nan 8.270 nan 0.000 0.550 251 T N 0.528 115.101 114.554 0.033 0.000 2.993 251 T HA 0.165 4.515 4.350 -0.001 0.000 0.312 251 T C 0.064 174.855 174.700 0.153 0.000 1.115 251 T CA -1.010 61.125 62.100 0.057 0.000 1.027 251 T CB 1.779 70.684 68.868 0.062 0.000 1.116 251 T HN 0.505 nan 8.240 nan 0.000 0.464 252 K N 0.449 120.916 120.400 0.113 0.000 2.455 252 K HA -0.191 4.128 4.320 -0.001 0.000 0.200 252 K C 0.565 177.293 176.600 0.214 0.000 1.045 252 K CA 1.265 57.660 56.287 0.181 0.000 0.932 252 K CB -0.020 32.536 32.500 0.094 0.000 0.754 252 K HN 0.508 nan 8.250 nan 0.000 0.486 253 E N 0.733 121.032 120.200 0.164 0.000 2.331 253 E HA 0.131 4.480 4.350 -0.001 0.000 0.272 253 E C -0.642 175.998 176.600 0.066 0.000 1.036 253 E CA 0.081 56.536 56.400 0.091 0.000 0.864 253 E CB 1.330 31.060 29.700 0.051 0.000 1.035 253 E HN -0.010 nan 8.360 nan 0.000 0.408 254 T N 2.804 117.344 114.554 -0.023 0.000 2.982 254 T HA 0.577 4.927 4.350 -0.001 0.000 0.321 254 T C -1.698 172.936 174.700 -0.111 0.000 1.229 254 T CA -0.627 61.402 62.100 -0.118 0.000 1.044 254 T CB 0.676 69.376 68.868 -0.281 0.000 1.184 254 T HN 0.361 nan 8.240 nan 0.000 0.477 255 I N 2.705 123.195 120.570 -0.132 0.000 2.828 255 I HA 0.733 4.902 4.170 -0.001 0.000 0.302 255 I C -0.704 175.347 176.117 -0.111 0.000 1.101 255 I CA -0.253 60.978 61.300 -0.116 0.000 1.031 255 I CB 2.577 40.495 38.000 -0.136 0.000 1.231 255 I HN 0.662 nan 8.210 nan 0.000 0.427 256 S N 5.730 121.379 115.700 -0.086 0.000 2.462 256 S HA 0.509 4.979 4.470 -0.001 0.000 0.294 256 S C -0.625 173.966 174.600 -0.015 0.000 1.144 256 S CA -0.750 57.421 58.200 -0.049 0.000 1.088 256 S CB 1.070 64.252 63.200 -0.030 0.000 1.009 256 S HN 0.533 nan 8.310 nan 0.000 0.484 257 K N 1.214 121.630 120.400 0.025 0.000 2.259 257 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 257 K C -0.447 176.218 176.600 0.109 0.000 0.936 257 K CA -0.568 55.788 56.287 0.115 0.000 0.810 257 K CB 1.154 33.750 32.500 0.160 0.000 1.143 257 K HN 0.653 nan 8.250 nan 0.000 0.427 258 T N -0.097 114.542 114.554 0.141 0.000 3.087 258 T HA 0.178 4.527 4.350 -0.001 0.000 0.283 258 T C 0.121 174.889 174.700 0.114 0.000 0.956 258 T CA -0.313 61.848 62.100 0.101 0.000 0.894 258 T CB -0.143 68.774 68.868 0.081 0.000 1.160 258 T HN 0.464 nan 8.240 nan 0.000 0.532 259 C N 5.008 124.412 119.300 0.174 0.000 2.463 259 C HA 0.498 4.957 4.460 -0.001 0.000 0.380 259 C C -2.017 173.042 174.990 0.115 0.000 1.264 259 C CA -1.772 57.331 59.018 0.142 0.000 2.161 259 C CB 0.880 28.763 27.740 0.238 0.000 2.515 259 C HN 0.307 nan 8.230 nan 0.000 0.565 260 P HA 0.114 nan 4.420 nan 0.000 0.271 260 P C -0.007 177.289 177.300 -0.006 0.000 1.218 260 P CA 0.307 63.415 63.100 0.013 0.000 0.780 260 P CB 0.713 32.418 31.700 0.009 0.000 0.901 261 D N 0.275 120.704 120.400 0.047 0.000 2.347 261 D HA -0.052 4.588 4.640 -0.001 0.000 0.213 261 D C 0.312 176.677 176.300 0.109 0.000 0.985 261 D CA 0.754 54.798 54.000 0.074 0.000 0.879 261 D CB 0.015 40.836 40.800 0.034 0.000 0.919 261 D HN 0.619 nan 8.370 nan 0.000 0.526 262 H N -0.949 118.109 119.070 -0.020 0.000 3.081 262 H HA 0.387 4.943 4.556 -0.000 0.000 0.322 262 H C -2.177 173.116 175.328 -0.058 0.000 1.266 262 H CA -1.023 55.016 56.048 -0.015 0.000 1.279 262 H CB 1.589 31.354 29.762 0.004 0.000 1.954 262 H HN 0.012 nan 8.280 nan 0.000 0.530 263 L N 4.016 125.270 121.223 0.051 0.000 2.422 263 L HA 0.660 4.999 4.340 -0.001 0.000 0.264 263 L C -2.163 174.762 176.870 0.092 0.000 0.984 263 L CA -0.579 54.267 54.840 0.011 0.000 0.819 263 L CB 1.864 43.747 42.059 -0.293 0.000 1.330 263 L HN 0.599 nan 8.230 nan 0.000 0.410 264 L N 4.291 125.568 121.223 0.089 0.000 2.346 264 L HA 0.700 5.040 4.340 -0.001 0.000 0.276 264 L C -1.332 175.552 176.870 0.024 0.000 1.006 264 L CA -0.489 54.404 54.840 0.088 0.000 0.817 264 L CB 1.978 44.074 42.059 0.062 0.000 1.272 264 L HN 0.784 nan 8.230 nan 0.000 0.421 265 F N 3.523 123.375 119.950 -0.163 0.000 2.615 265 F HA 0.492 5.019 4.527 -0.000 0.000 0.312 265 F C -1.320 174.423 175.800 -0.096 0.000 1.119 265 F CA -0.258 57.624 58.000 -0.195 0.000 0.979 265 F CB 1.584 40.367 39.000 -0.362 0.000 1.266 265 F HN 0.530 nan 8.300 nan 0.000 0.444 266 Q N 4.474 123.693 119.800 -0.969 0.000 2.456 266 Q HA 0.886 5.225 4.340 -0.001 0.000 0.283 266 Q C -1.583 173.791 176.000 -1.044 0.000 1.084 266 Q CA -1.161 54.208 55.803 -0.723 0.000 0.801 266 Q CB 2.861 31.427 28.738 -0.286 0.000 1.434 266 Q HN 1.110 nan 8.270 nan 0.000 0.419 267 G N 0.831 109.304 108.800 -0.545 0.000 2.601 267 G HA2 0.492 4.451 3.960 -0.001 0.000 0.291 267 G HA3 0.492 4.451 3.960 -0.001 0.000 0.291 267 G C -1.615 173.428 174.900 0.239 0.000 1.456 267 G CA -0.839 44.075 45.100 -0.312 0.000 0.804 267 G HN 0.545 nan 8.290 nan 0.000 0.499 268 I N 1.577 122.324 120.570 0.296 0.000 2.355 268 I HA 0.284 4.453 4.170 -0.001 0.000 0.288 268 I C 0.349 176.632 176.117 0.277 0.000 0.999 268 I CA -0.601 60.846 61.300 0.244 0.000 1.163 268 I CB 1.525 39.595 38.000 0.116 0.000 1.316 268 I HN 0.257 nan 8.210 nan 0.000 0.454 269 L N 5.952 127.224 121.223 0.083 0.000 2.559 269 L HA -0.055 4.285 4.340 -0.001 0.000 0.282 269 L C 1.708 178.566 176.870 -0.022 0.000 1.232 269 L CA 0.607 55.351 54.840 -0.161 0.000 0.885 269 L CB 0.489 42.391 42.059 -0.262 0.000 1.131 269 L HN 0.733 nan 8.230 nan 0.000 0.498 270 E N 2.451 122.652 120.200 0.001 0.000 2.023 270 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 270 E C 0.288 176.900 176.600 0.020 0.000 1.003 270 E CA 1.250 57.687 56.400 0.062 0.000 0.809 270 E CB 0.166 29.938 29.700 0.120 0.000 0.755 270 E HN 0.586 nan 8.360 nan 0.000 0.449 271 N N -0.202 118.485 118.700 -0.022 0.000 2.434 271 N HA 0.114 4.853 4.740 -0.001 0.000 0.273 271 N C 0.182 175.664 175.510 -0.048 0.000 1.210 271 N CA 1.032 54.057 53.050 -0.041 0.000 0.992 271 N CB 0.645 39.077 38.487 -0.092 0.000 1.355 271 N HN 0.424 nan 8.380 nan 0.000 0.495 272 G N 1.226 110.013 108.800 -0.022 0.000 2.259 272 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 272 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 272 G C 0.297 175.194 174.900 -0.005 0.000 1.001 272 G CA -0.042 45.047 45.100 -0.019 0.000 0.627 272 G HN 0.372 nan 8.290 nan 0.000 0.501 273 K N -1.320 119.081 120.400 0.002 0.000 3.338 273 K HA -0.129 4.190 4.320 -0.001 0.000 0.292 273 K C 0.686 177.297 176.600 0.017 0.000 1.268 273 K CA 0.912 57.211 56.287 0.019 0.000 0.853 273 K CB -2.501 30.011 32.500 0.020 0.000 1.342 273 K HN 1.179 nan 8.250 nan 0.000 0.501 274 V N 2.336 122.249 119.914 -0.002 0.000 2.599 274 V HA 0.051 4.171 4.120 -0.001 0.000 0.300 274 V C -1.681 174.431 176.094 0.031 0.000 1.034 274 V CA -0.478 61.822 62.300 -0.000 0.000 1.115 274 V CB 0.585 32.389 31.823 -0.033 0.000 0.934 274 V HN 0.047 nan 8.190 nan 0.000 0.485 275 P HA 0.451 nan 4.420 nan 0.000 0.288 275 P C -1.265 176.099 177.300 0.108 0.000 1.267 275 P CA -0.359 62.786 63.100 0.076 0.000 0.815 275 P CB 1.316 33.049 31.700 0.054 0.000 0.989 276 V N 0.814 120.820 119.914 0.153 0.000 2.525 276 V HA 0.494 4.614 4.120 -0.001 0.000 0.299 276 V C 0.089 176.265 176.094 0.136 0.000 1.034 276 V CA -0.746 61.671 62.300 0.195 0.000 0.863 276 V CB 1.571 33.609 31.823 0.360 0.000 0.999 276 V HN 0.623 nan 8.190 nan 0.000 0.423 277 S N 3.975 119.756 115.700 0.136 0.000 2.442 277 S HA 0.686 5.155 4.470 -0.001 0.000 0.297 277 S C -0.544 174.170 174.600 0.190 0.000 1.131 277 S CA -0.440 57.826 58.200 0.111 0.000 1.092 277 S CB 1.157 64.409 63.200 0.086 0.000 0.998 277 S HN 1.450 nan 8.310 nan 0.000 0.478 278 C N 4.244 123.674 119.300 0.216 0.000 2.716 278 C HA 0.767 5.226 4.460 -0.001 0.000 0.366 278 C C -0.539 174.580 174.990 0.214 0.000 1.073 278 C CA -0.289 58.895 59.018 0.276 0.000 1.260 278 C CB 0.394 28.415 27.740 0.468 0.000 1.755 278 C HN 1.009 nan 8.230 nan 0.000 0.475 279 S N 5.148 120.956 115.700 0.180 0.000 2.530 279 S HA 0.735 5.204 4.470 -0.001 0.000 0.322 279 S C -1.214 173.407 174.600 0.035 0.000 1.085 279 S CA -0.242 58.047 58.200 0.149 0.000 1.096 279 S CB 0.478 63.781 63.200 0.172 0.000 0.988 279 S HN 0.689 nan 8.310 nan 0.000 0.466 280 F N 4.668 124.383 119.950 -0.391 0.000 2.308 280 F HA 0.446 4.972 4.527 -0.001 0.000 0.370 280 F C 0.654 176.031 175.800 -0.705 0.000 1.100 280 F CA -0.682 57.050 58.000 -0.447 0.000 1.108 280 F CB 1.138 39.882 39.000 -0.426 0.000 1.293 280 F HN 0.536 nan 8.300 nan 0.000 0.478 281 K N 1.996 122.118 120.400 -0.464 0.000 2.295 281 K HA 0.206 4.526 4.320 -0.001 0.000 0.270 281 K C 1.157 177.651 176.600 -0.176 0.000 1.011 281 K CA 0.323 56.442 56.287 -0.279 0.000 0.953 281 K CB 1.255 33.681 32.500 -0.125 0.000 0.956 281 K HN 0.832 nan 8.250 nan 0.000 0.477 282 G N 1.504 110.280 108.800 -0.040 0.000 2.430 282 G HA2 0.089 4.048 3.960 -0.001 0.000 0.216 282 G HA3 0.089 4.048 3.960 -0.001 0.000 0.216 282 G C 0.661 175.598 174.900 0.062 0.000 1.146 282 G CA 0.924 46.049 45.100 0.041 0.000 0.793 282 G HN 0.794 nan 8.290 nan 0.000 0.537 283 G N -0.926 107.896 108.800 0.037 0.000 2.927 283 G HA2 0.392 4.351 3.960 -0.001 0.000 0.111 283 G HA3 0.392 4.351 3.960 -0.001 0.000 0.111 283 G C -0.370 174.572 174.900 0.070 0.000 1.198 283 G CA 0.535 45.655 45.100 0.033 0.000 1.382 283 G HN 0.793 nan 8.290 nan 0.000 0.663 284 T N 1.067 115.698 114.554 0.128 0.000 2.925 284 T HA 0.761 5.111 4.350 -0.001 0.000 0.285 284 T C -2.774 172.081 174.700 0.258 0.000 1.021 284 T CA -1.598 60.595 62.100 0.156 0.000 1.042 284 T CB 2.539 71.498 68.868 0.151 0.000 1.037 284 T HN 0.402 nan 8.240 nan 0.000 0.481 285 P HA 0.210 nan 4.420 nan 0.000 0.270 285 P C 0.083 177.433 177.300 0.082 0.000 1.223 285 P CA -0.405 62.760 63.100 0.108 0.000 0.785 285 P CB 0.414 32.150 31.700 0.060 0.000 0.923 286 V N -1.308 118.636 119.914 0.050 0.000 2.743 286 V HA 0.409 4.529 4.120 -0.001 0.000 0.301 286 V C 0.580 176.680 176.094 0.011 0.000 1.057 286 V CA -1.179 61.134 62.300 0.022 0.000 1.006 286 V CB 0.119 31.951 31.823 0.015 0.000 1.024 286 V HN 0.320 nan 8.190 nan 0.000 0.473 287 K N 1.838 122.234 120.400 -0.006 0.000 2.451 287 K HA 0.169 4.488 4.320 -0.001 0.000 0.280 287 K C 0.519 177.115 176.600 -0.008 0.000 1.020 287 K CA 0.537 56.819 56.287 -0.008 0.000 1.008 287 K CB 0.499 32.985 32.500 -0.022 0.000 0.917 287 K HN 0.804 nan 8.250 nan 0.000 0.478 288 K N 2.742 123.139 120.400 -0.005 0.000 2.412 288 K HA 0.205 4.524 4.320 -0.001 0.000 0.202 288 K C 0.653 177.248 176.600 -0.010 0.000 1.102 288 K CA 0.125 56.408 56.287 -0.006 0.000 1.027 288 K CB 0.448 32.945 32.500 -0.004 0.000 0.931 288 K HN 0.472 nan 8.250 nan 0.000 0.557 289 L N 0.463 121.680 121.223 -0.011 0.000 2.640 289 L HA 0.181 4.520 4.340 -0.001 0.000 0.230 289 L C -0.170 176.690 176.870 -0.017 0.000 1.123 289 L CA 0.273 55.104 54.840 -0.014 0.000 0.900 289 L CB 0.989 43.040 42.059 -0.013 0.000 1.146 289 L HN -0.025 nan 8.230 nan 0.000 0.484 290 T N -1.235 113.309 114.554 -0.017 0.000 2.868 290 T HA 0.304 4.654 4.350 -0.001 0.000 0.306 290 T C -0.775 173.911 174.700 -0.023 0.000 1.224 290 T CA -0.854 61.234 62.100 -0.020 0.000 1.012 290 T CB 2.378 71.234 68.868 -0.020 0.000 1.221 290 T HN -0.294 nan 8.240 nan 0.000 0.499 291 K N 2.630 123.018 120.400 -0.021 0.000 2.412 291 K HA 0.189 4.508 4.320 -0.001 0.000 0.281 291 K C 1.304 177.876 176.600 -0.048 0.000 1.027 291 K CA -0.045 56.228 56.287 -0.024 0.000 0.989 291 K CB 0.179 32.675 32.500 -0.006 0.000 0.935 291 K HN 0.490 nan 8.250 nan 0.000 0.475 292 N N 1.214 119.876 118.700 -0.065 0.000 2.459 292 N HA -0.136 4.603 4.740 -0.001 0.000 0.181 292 N C 0.027 175.442 175.510 -0.158 0.000 1.046 292 N CA 0.373 53.356 53.050 -0.112 0.000 0.904 292 N CB 0.161 38.580 38.487 -0.114 0.000 0.964 292 N HN 0.186 nan 8.380 nan 0.000 0.444 293 L N 1.269 122.426 121.223 -0.110 0.000 2.372 293 L HA 0.432 4.771 4.340 -0.001 0.000 0.273 293 L C -1.225 175.623 176.870 -0.036 0.000 0.989 293 L CA -0.461 54.315 54.840 -0.107 0.000 0.841 293 L CB 1.817 43.815 42.059 -0.102 0.000 1.225 293 L HN -0.335 nan 8.230 nan 0.000 0.414 294 V N 5.681 125.586 119.914 -0.014 0.000 3.012 294 V HA 0.523 4.642 4.120 -0.001 0.000 0.307 294 V C -0.696 175.440 176.094 0.070 0.000 1.166 294 V CA -0.504 61.818 62.300 0.037 0.000 0.974 294 V CB 2.428 34.270 31.823 0.032 0.000 1.040 294 V HN 0.530 nan 8.190 nan 0.000 0.428 295 I N 2.633 123.261 120.570 0.097 0.000 2.466 295 I HA 0.401 4.571 4.170 -0.001 0.000 0.279 295 I C -1.162 175.025 176.117 0.118 0.000 1.033 295 I CA -0.141 61.228 61.300 0.116 0.000 1.123 295 I CB 1.627 39.702 38.000 0.125 0.000 1.237 295 I HN 0.482 nan 8.210 nan 0.000 0.460 296 D N 7.540 128.005 120.400 0.107 0.000 2.443 296 D HA 0.430 5.070 4.640 -0.001 0.000 0.221 296 D C -0.392 175.975 176.300 0.112 0.000 1.097 296 D CA -0.143 53.918 54.000 0.100 0.000 0.865 296 D CB 1.086 41.926 40.800 0.068 0.000 1.034 296 D HN 0.306 nan 8.370 nan 0.000 0.511 297 I N 3.412 124.059 120.570 0.129 0.000 2.304 297 I HA 0.082 4.252 4.170 -0.001 0.000 0.291 297 I C -0.156 176.073 176.117 0.186 0.000 1.018 297 I CA -0.741 60.640 61.300 0.134 0.000 1.260 297 I CB 0.907 38.977 38.000 0.117 0.000 1.390 297 I HN 0.282 nan 8.210 nan 0.000 0.475 298 H N 5.710 124.808 119.070 0.047 0.000 2.690 298 H HA 0.493 5.048 4.556 -0.001 0.000 0.289 298 H C 0.156 175.504 175.328 0.033 0.000 1.089 298 H CA -0.486 55.586 56.048 0.040 0.000 1.299 298 H CB 0.852 30.634 29.762 0.032 0.000 1.405 298 H HN 0.684 nan 8.280 nan 0.000 0.463 299 G N 2.436 111.192 108.800 -0.073 0.000 2.535 299 G HA2 0.179 4.139 3.960 -0.001 0.000 0.303 299 G HA3 0.179 4.139 3.960 -0.001 0.000 0.303 299 G C 0.602 175.332 174.900 -0.284 0.000 1.237 299 G CA -0.304 44.722 45.100 -0.123 0.000 0.986 299 G HN 0.613 nan 8.290 nan 0.000 0.494 300 T N -0.648 113.804 114.554 -0.170 0.000 3.044 300 T HA 0.053 4.403 4.350 -0.001 0.000 0.255 300 T C 1.976 176.612 174.700 -0.105 0.000 1.073 300 T CA 0.901 62.904 62.100 -0.162 0.000 1.125 300 T CB 0.029 68.839 68.868 -0.097 0.000 0.908 300 T HN 0.379 nan 8.240 nan 0.000 0.480 301 K N 0.067 120.420 120.400 -0.079 0.000 2.380 301 K HA 0.428 4.748 4.320 -0.001 0.000 0.198 301 K C 0.824 177.363 176.600 -0.102 0.000 1.070 301 K CA -0.162 56.084 56.287 -0.069 0.000 1.040 301 K CB 1.365 33.832 32.500 -0.056 0.000 0.903 301 K HN 0.282 nan 8.250 nan 0.000 0.549 302 G N -0.326 108.427 108.800 -0.079 0.000 2.619 302 G HA2 0.330 4.290 3.960 -0.001 0.000 0.305 302 G HA3 0.330 4.290 3.960 -0.001 0.000 0.305 302 G C -1.921 173.009 174.900 0.050 0.000 1.330 302 G CA -0.585 44.461 45.100 -0.089 0.000 0.789 302 G HN -0.027 nan 8.290 nan 0.000 0.487 303 D N -0.895 119.545 120.400 0.067 0.000 2.601 303 D HA 0.694 5.334 4.640 -0.001 0.000 0.230 303 D C -0.915 175.468 176.300 0.139 0.000 1.106 303 D CA -0.350 53.744 54.000 0.157 0.000 0.873 303 D CB 2.591 43.502 40.800 0.185 0.000 1.515 303 D HN 0.257 nan 8.370 nan 0.000 0.468 304 L N 2.229 123.577 121.223 0.209 0.000 2.441 304 L HA 0.462 4.802 4.340 -0.001 0.000 0.270 304 L C -1.288 175.723 176.870 0.236 0.000 0.973 304 L CA -0.535 54.474 54.840 0.282 0.000 0.842 304 L CB 1.536 43.764 42.059 0.282 0.000 1.239 304 L HN 0.274 nan 8.230 nan 0.000 0.406 305 K N 4.793 125.358 120.400 0.275 0.000 2.378 305 K HA 0.675 4.994 4.320 -0.001 0.000 0.252 305 K C -1.248 175.523 176.600 0.284 0.000 0.931 305 K CA -0.544 55.891 56.287 0.245 0.000 0.794 305 K CB 2.061 34.686 32.500 0.209 0.000 1.181 305 K HN 0.472 nan 8.250 nan 0.000 0.425 306 I N 2.655 123.347 120.570 0.204 0.000 2.433 306 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 306 I C -0.619 175.564 176.117 0.111 0.000 1.001 306 I CA -0.721 60.673 61.300 0.156 0.000 1.119 306 I CB 1.931 40.019 38.000 0.146 0.000 1.289 306 I HN 0.527 nan 8.210 nan 0.000 0.438 307 E N 3.791 124.030 120.200 0.065 0.000 2.275 307 E HA 0.645 4.994 4.350 -0.001 0.000 0.270 307 E C -0.679 175.904 176.600 -0.028 0.000 0.882 307 E CA -0.640 55.786 56.400 0.044 0.000 0.758 307 E CB 2.940 32.714 29.700 0.124 0.000 1.195 307 E HN 0.834 nan 8.360 nan 0.000 0.419 308 G N 1.116 109.897 108.800 -0.033 0.000 2.605 308 G HA2 0.324 4.283 3.960 -0.001 0.000 0.296 308 G HA3 0.324 4.283 3.960 -0.001 0.000 0.296 308 G C -0.412 174.464 174.900 -0.039 0.000 1.304 308 G CA -0.475 44.597 45.100 -0.046 0.000 0.941 308 G HN 0.410 nan 8.290 nan 0.000 0.475 309 D N -0.314 120.072 120.400 -0.024 0.000 2.392 309 D HA 0.258 4.897 4.640 -0.001 0.000 0.206 309 D C 1.103 177.393 176.300 -0.015 0.000 1.046 309 D CA 0.502 54.490 54.000 -0.019 0.000 0.865 309 D CB 1.014 41.813 40.800 -0.002 0.000 0.969 309 D HN 0.512 nan 8.370 nan 0.000 0.509 310 A N 0.539 123.362 122.820 0.005 0.000 2.291 310 A HA 0.573 4.892 4.320 -0.001 0.000 0.311 310 A C 1.238 178.782 177.584 -0.068 0.000 1.224 310 A CA -0.481 51.578 52.037 0.038 0.000 0.821 310 A CB 1.214 20.322 19.000 0.180 0.000 1.172 310 A HN 0.040 nan 8.150 nan 0.000 0.494 311 G N 0.993 109.614 108.800 -0.298 0.000 2.843 311 G HA2 0.070 4.030 3.960 -0.001 0.000 0.205 311 G HA3 0.070 4.030 3.960 -0.001 0.000 0.205 311 G C -0.049 174.558 174.900 -0.489 0.000 1.160 311 G CA 0.436 45.265 45.100 -0.452 0.000 0.819 311 G HN 0.563 nan 8.290 nan 0.000 0.516 312 F N 0.118 120.071 119.950 0.004 0.000 2.395 312 F HA 0.265 4.792 4.527 -0.001 0.000 0.347 312 F C 1.377 177.206 175.800 0.049 0.000 1.157 312 F CA -0.594 57.421 58.000 0.025 0.000 1.272 312 F CB 1.396 40.422 39.000 0.044 0.000 1.607 312 F HN -0.077 nan 8.300 nan 0.000 0.571 313 V N 2.118 122.123 119.914 0.151 0.000 2.490 313 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 313 V C 1.737 177.956 176.094 0.208 0.000 1.061 313 V CA 2.332 64.730 62.300 0.163 0.000 1.064 313 V CB -0.108 31.801 31.823 0.144 0.000 0.670 313 V HN 0.667 nan 8.190 nan 0.000 0.461 314 E N 0.213 120.529 120.200 0.193 0.000 2.153 314 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 314 E C 1.834 178.560 176.600 0.210 0.000 0.988 314 E CA 2.020 58.532 56.400 0.187 0.000 0.811 314 E CB -0.169 29.540 29.700 0.015 0.000 0.746 314 E HN 0.696 nan 8.360 nan 0.000 0.466 315 I N -0.392 120.310 120.570 0.221 0.000 3.883 315 I HA 0.033 4.203 4.170 -0.001 0.000 0.305 315 I C 0.568 176.800 176.117 0.191 0.000 1.247 315 I CA -0.157 61.268 61.300 0.208 0.000 1.350 315 I CB 0.498 38.626 38.000 0.214 0.000 1.194 315 I HN -0.156 nan 8.210 nan 0.000 0.441 316 S N 1.783 117.611 115.700 0.213 0.000 2.576 316 S HA 0.107 4.577 4.470 -0.001 0.000 0.276 316 S C 0.053 174.768 174.600 0.193 0.000 1.339 316 S CA -0.164 58.141 58.200 0.175 0.000 1.039 316 S CB 0.504 63.788 63.200 0.140 0.000 0.902 316 S HN 0.237 nan 8.310 nan 0.000 0.516 317 N N 1.802 120.588 118.700 0.144 0.000 2.437 317 N HA 0.488 5.227 4.740 -0.001 0.000 0.259 317 N C -0.827 174.626 175.510 -0.095 0.000 0.983 317 N CA -0.385 52.782 53.050 0.196 0.000 0.937 317 N CB 0.123 38.738 38.487 0.214 0.000 1.122 317 N HN 0.443 nan 8.380 nan 0.000 0.499 318 L N 1.558 122.387 121.223 -0.657 0.000 2.558 318 L HA 0.766 5.106 4.340 -0.001 0.000 0.260 318 L C -0.398 175.923 176.870 -0.915 0.000 1.130 318 L CA -1.146 53.278 54.840 -0.693 0.000 1.049 318 L CB 0.454 42.216 42.059 -0.495 0.000 1.758 318 L HN 0.074 nan 8.230 nan 0.000 0.555 319 V N 0.673 120.253 119.914 -0.556 0.000 2.888 319 V HA 0.498 4.617 4.120 -0.001 0.000 0.309 319 V C -1.307 174.635 176.094 -0.254 0.000 1.114 319 V CA -0.398 61.679 62.300 -0.372 0.000 0.940 319 V CB 2.411 33.957 31.823 -0.461 0.000 1.021 319 V HN 0.496 nan 8.190 nan 0.000 0.426 320 L N 4.716 125.886 121.223 -0.088 0.000 2.349 320 L HA 0.673 5.013 4.340 -0.001 0.000 0.278 320 L C -1.561 175.308 176.870 -0.002 0.000 0.996 320 L CA -0.038 54.843 54.840 0.068 0.000 0.825 320 L CB 1.354 43.656 42.059 0.405 0.000 1.243 320 L HN 0.595 nan 8.230 nan 0.000 0.412 321 Y N 5.319 125.766 120.300 0.244 0.000 2.341 321 Y HA 0.569 5.119 4.550 -0.001 0.000 0.337 321 Y C -0.398 175.693 175.900 0.319 0.000 1.014 321 Y CA -0.411 57.834 58.100 0.242 0.000 1.111 321 Y CB 1.659 40.207 38.460 0.147 0.000 1.194 321 Y HN 0.577 nan 8.280 nan 0.000 0.462 322 F N 3.498 123.632 119.950 0.307 0.000 2.620 322 F HA 0.741 5.268 4.527 -0.001 0.000 0.320 322 F C -2.153 173.820 175.800 0.288 0.000 1.069 322 F CA -1.459 56.685 58.000 0.241 0.000 0.953 322 F CB 1.926 41.020 39.000 0.156 0.000 1.322 322 F HN 0.432 nan 8.300 nan 0.000 0.479 323 Y N 2.399 121.945 120.300 -1.257 0.000 2.442 323 Y HA 0.684 5.233 4.550 -0.001 0.000 0.330 323 Y C -0.638 174.564 175.900 -1.164 0.000 1.100 323 Y CA -0.186 57.267 58.100 -1.079 0.000 1.034 323 Y CB 1.723 39.954 38.460 -0.382 0.000 1.285 323 Y HN 1.208 nan 8.280 nan 0.000 0.440 324 G N 3.867 111.577 108.800 -1.817 0.000 2.368 324 G HA2 0.188 4.148 3.960 -0.001 0.000 0.269 324 G HA3 0.188 4.148 3.960 -0.001 0.000 0.269 324 G C -1.464 173.177 174.900 -0.431 0.000 1.291 324 G CA -0.521 43.927 45.100 -1.087 0.000 0.903 324 G HN 1.208 nan 8.290 nan 0.000 0.483 325 I N -0.412 120.075 120.570 -0.137 0.000 2.436 325 I HA 0.350 4.520 4.170 -0.001 0.000 0.289 325 I C 1.509 177.680 176.117 0.090 0.000 1.083 325 I CA -0.432 60.857 61.300 -0.018 0.000 1.372 325 I CB 0.841 38.821 38.000 -0.033 0.000 1.408 325 I HN 0.665 nan 8.210 nan 0.000 0.516 326 K N 4.123 124.569 120.400 0.076 0.000 2.128 326 K HA -0.295 4.025 4.320 -0.001 0.000 0.220 326 K C 1.290 177.898 176.600 0.013 0.000 1.049 326 K CA 2.431 58.754 56.287 0.060 0.000 0.948 326 K CB -0.391 32.127 32.500 0.030 0.000 0.742 326 K HN 0.780 nan 8.250 nan 0.000 0.465 327 N N -0.709 117.993 118.700 0.003 0.000 2.400 327 N HA 0.048 4.787 4.740 -0.001 0.000 0.228 327 N C 0.819 176.317 175.510 -0.020 0.000 1.023 327 N CA 0.970 54.010 53.050 -0.018 0.000 1.150 327 N CB 0.403 38.878 38.487 -0.019 0.000 1.452 327 N HN 0.290 nan 8.380 nan 0.000 0.605 363 E N 3.221 123.417 120.200 -0.007 0.000 1.932 363 E HA 0.058 4.408 4.350 -0.001 0.000 0.275 363 E C -0.580 176.006 176.600 -0.024 0.000 1.159 363 E CA -0.122 56.278 56.400 0.001 0.000 0.905 363 E CB 0.305 30.012 29.700 0.011 0.000 1.059 363 E HN 0.059 nan 8.360 nan 0.000 0.400 364 Q N 2.160 121.932 119.800 -0.046 0.000 2.299 364 Q HA 0.257 4.597 4.340 -0.001 0.000 0.246 364 Q C -0.270 175.664 176.000 -0.110 0.000 0.935 364 Q CA 0.030 55.712 55.803 -0.203 0.000 0.887 364 Q CB 1.728 30.253 28.738 -0.356 0.000 1.223 364 Q HN 0.349 nan 8.270 nan 0.000 0.439 365 T N 1.535 115.955 114.554 -0.223 0.000 2.906 365 T HA 0.445 4.794 4.350 -0.001 0.000 0.295 365 T C -0.656 174.102 174.700 0.097 0.000 1.061 365 T CA -0.653 61.463 62.100 0.027 0.000 1.000 365 T CB 1.441 70.370 68.868 0.101 0.000 1.103 365 T HN 0.353 nan 8.240 nan 0.000 0.486 366 M N 2.974 122.729 119.600 0.258 0.000 2.363 366 M HA 0.486 4.966 4.480 -0.001 0.000 0.343 366 M C -0.570 175.931 176.300 0.335 0.000 1.165 366 M CA -0.482 54.999 55.300 0.303 0.000 1.046 366 M CB 1.292 34.043 32.600 0.253 0.000 1.648 366 M HN 0.883 nan 8.290 nan 0.000 0.452 367 E N 2.739 123.206 120.200 0.446 0.000 2.335 367 E HA 0.548 4.897 4.350 -0.001 0.000 0.280 367 E C -2.100 174.729 176.600 0.383 0.000 0.918 367 E CA -0.905 55.736 56.400 0.402 0.000 0.765 367 E CB 1.839 31.766 29.700 0.377 0.000 1.218 367 E HN 0.336 nan 8.360 nan 0.000 0.425 368 V N 4.202 124.288 119.914 0.287 0.000 2.334 368 V HA 0.376 4.495 4.120 -0.001 0.000 0.281 368 V C -1.183 175.045 176.094 0.224 0.000 1.016 368 V CA -0.623 61.807 62.300 0.216 0.000 0.832 368 V CB 0.679 32.609 31.823 0.177 0.000 0.999 368 V HN 0.710 nan 8.190 nan 0.000 0.439 369 F N 6.010 125.994 119.950 0.056 0.000 2.308 369 F HA 0.543 5.069 4.527 -0.001 0.000 0.370 369 F C -0.238 175.689 175.800 0.212 0.000 1.100 369 F CA -0.258 57.799 58.000 0.095 0.000 1.108 369 F CB 0.188 39.232 39.000 0.073 0.000 1.293 369 F HN 0.612 nan 8.300 nan 0.000 0.478 370 H N 6.569 125.370 119.070 -0.447 0.000 2.806 370 H HA 0.467 5.023 4.556 -0.001 0.000 0.367 370 H C -1.761 173.344 175.328 -0.372 0.000 1.136 370 H CA -0.942 54.919 56.048 -0.312 0.000 1.178 370 H CB 2.028 31.674 29.762 -0.193 0.000 1.718 370 H HN 0.687 nan 8.280 nan 0.000 0.540 371 L N 5.829 126.563 121.223 -0.815 0.000 2.445 371 L HA 0.304 4.644 4.340 -0.001 0.000 0.252 371 L C 0.361 176.901 176.870 -0.551 0.000 1.105 371 L CA -0.506 53.974 54.840 -0.599 0.000 0.943 371 L CB 0.610 42.373 42.059 -0.493 0.000 1.277 371 L HN 0.549 nan 8.230 nan 0.000 0.465 372 R N 4.168 124.323 120.500 -0.577 0.000 2.474 372 R HA -0.173 4.167 4.340 -0.001 0.000 0.275 372 R C 0.680 176.937 176.300 -0.071 0.000 0.945 372 R CA 1.086 57.043 56.100 -0.240 0.000 1.115 372 R CB 0.083 30.348 30.300 -0.058 0.000 0.874 372 R HN 0.843 nan 8.270 nan 0.000 0.421 373 N N 2.506 121.211 118.700 0.009 0.000 2.666 373 N HA -0.339 4.401 4.740 -0.001 0.000 0.274 373 N C -1.457 174.099 175.510 0.077 0.000 1.043 373 N CA 0.693 53.768 53.050 0.041 0.000 0.782 373 N CB -0.902 37.603 38.487 0.030 0.000 0.912 373 N HN 0.550 nan 8.380 nan 0.000 0.556 374 Y N 1.493 121.778 120.300 -0.025 0.000 2.352 374 Y HA 0.431 4.980 4.550 -0.001 0.000 0.339 374 Y C -0.452 175.462 175.900 0.024 0.000 0.992 374 Y CA -1.832 56.263 58.100 -0.010 0.000 1.100 374 Y CB 1.142 39.594 38.460 -0.013 0.000 1.192 374 Y HN 0.274 nan 8.280 nan 0.000 0.458 375 N N 3.762 122.204 118.700 -0.431 0.000 2.663 375 N HA 0.027 4.767 4.740 -0.001 0.000 0.250 375 N C 0.502 175.619 175.510 -0.656 0.000 1.129 375 N CA 0.634 53.450 53.050 -0.389 0.000 0.995 375 N CB 0.568 38.923 38.487 -0.220 0.000 1.324 375 N HN 0.839 nan 8.380 nan 0.000 0.512 376 S N 1.629 116.985 115.700 -0.573 0.000 2.383 376 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 376 S C 1.954 176.467 174.600 -0.144 0.000 1.026 376 S CA 0.796 58.768 58.200 -0.381 0.000 0.981 376 S CB -0.452 62.742 63.200 -0.010 0.000 0.818 376 S HN 0.210 nan 8.310 nan 0.000 0.472 377 V N 1.722 121.580 119.914 -0.092 0.000 2.233 377 V HA -0.208 3.911 4.120 -0.001 0.000 0.252 377 V C 2.563 178.609 176.094 -0.080 0.000 1.063 377 V CA 2.276 64.562 62.300 -0.023 0.000 1.032 377 V CB -0.776 31.028 31.823 -0.032 0.000 0.645 377 V HN 0.514 nan 8.190 nan 0.000 0.446 378 V N -0.269 119.550 119.914 -0.158 0.000 2.795 378 V HA 0.111 4.230 4.120 -0.001 0.000 0.243 378 V C 2.538 178.531 176.094 -0.168 0.000 1.069 378 V CA 1.291 63.478 62.300 -0.188 0.000 1.089 378 V CB -0.715 30.985 31.823 -0.205 0.000 0.756 378 V HN 0.586 nan 8.190 nan 0.000 0.471 379 G N 1.016 109.688 108.800 -0.213 0.000 2.513 379 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.219 379 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.219 379 G C 1.405 176.301 174.900 -0.006 0.000 1.160 379 G CA 1.465 46.473 45.100 -0.154 0.000 0.767 379 G HN 0.503 nan 8.290 nan 0.000 0.571 380 N N 0.740 119.450 118.700 0.017 0.000 2.069 380 N HA -0.103 4.637 4.740 -0.001 0.000 0.191 380 N C 2.185 177.761 175.510 0.110 0.000 1.031 380 N CA 1.230 54.354 53.050 0.124 0.000 0.852 380 N CB -0.435 38.152 38.487 0.167 0.000 1.018 380 N HN 0.362 nan 8.380 nan 0.000 0.423 381 I N 0.881 121.477 120.570 0.044 0.000 2.163 381 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 381 I C 2.321 178.475 176.117 0.061 0.000 1.085 381 I CA 0.553 61.881 61.300 0.047 0.000 1.347 381 I CB -0.418 37.476 38.000 -0.176 0.000 1.044 381 I HN 0.083 nan 8.210 nan 0.000 0.408 382 L N 0.236 121.409 121.223 -0.083 0.000 2.064 382 L HA -0.307 4.033 4.340 -0.001 0.000 0.216 382 L C 2.644 179.561 176.870 0.078 0.000 1.077 382 L CA 1.747 56.535 54.840 -0.086 0.000 0.766 382 L CB -0.236 41.776 42.059 -0.079 0.000 0.890 382 L HN 0.126 nan 8.230 nan 0.000 0.435 383 R N -0.885 119.685 120.500 0.118 0.000 2.235 383 R HA -0.022 4.318 4.340 -0.001 0.000 0.213 383 R C 1.924 178.335 176.300 0.185 0.000 1.059 383 R CA 0.714 56.905 56.100 0.151 0.000 0.997 383 R CB 0.021 30.416 30.300 0.160 0.000 0.884 383 R HN 0.398 nan 8.270 nan 0.000 0.462 384 I N -1.034 119.668 120.570 0.219 0.000 2.703 384 I HA -0.145 4.025 4.170 -0.001 0.000 0.259 384 I C 1.206 177.430 176.117 0.179 0.000 1.151 384 I CA 0.867 62.298 61.300 0.219 0.000 1.470 384 I CB -0.306 37.846 38.000 0.252 0.000 1.112 384 I HN 0.154 nan 8.210 nan 0.000 0.437 385 Y N 2.132 122.433 120.300 0.002 0.000 2.200 385 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 385 Y C 2.526 178.460 175.900 0.056 0.000 1.137 385 Y CA 1.392 59.426 58.100 -0.110 0.000 1.163 385 Y CB -0.505 37.715 38.460 -0.400 0.000 0.988 385 Y HN 0.243 nan 8.280 nan 0.000 0.518 386 E N -0.836 119.505 120.200 0.233 0.000 2.023 386 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 386 E C 2.385 179.119 176.600 0.222 0.000 1.003 386 E CA 1.570 58.100 56.400 0.216 0.000 0.809 386 E CB -0.517 29.281 29.700 0.163 0.000 0.755 386 E HN 0.150 nan 8.360 nan 0.000 0.449 387 S N 0.338 116.178 115.700 0.232 0.000 2.413 387 S HA -0.217 4.253 4.470 -0.001 0.000 0.237 387 S C 1.862 176.684 174.600 0.370 0.000 1.044 387 S CA 1.005 59.396 58.200 0.318 0.000 1.024 387 S CB -0.256 63.183 63.200 0.398 0.000 0.829 387 S HN 0.202 nan 8.310 nan 0.000 0.475 388 I N 0.625 121.297 120.570 0.170 0.000 2.206 388 I HA -0.148 4.022 4.170 -0.001 0.000 0.239 388 I C 2.695 178.941 176.117 0.216 0.000 1.078 388 I CA 0.964 62.281 61.300 0.030 0.000 1.367 388 I CB -0.767 37.094 38.000 -0.232 0.000 1.078 388 I HN 0.294 nan 8.210 nan 0.000 0.413 389 A N 0.894 123.853 122.820 0.231 0.000 1.896 389 A HA -0.328 3.992 4.320 -0.001 0.000 0.220 389 A C 1.839 179.553 177.584 0.216 0.000 1.206 389 A CA 2.449 54.555 52.037 0.116 0.000 0.647 389 A CB -0.912 18.158 19.000 0.117 0.000 0.828 389 A HN 0.403 nan 8.150 nan 0.000 0.455 390 D N -1.598 118.946 120.400 0.240 0.000 2.469 390 D HA -0.251 4.389 4.640 -0.001 0.000 0.216 390 D C 1.671 178.157 176.300 0.310 0.000 1.104 390 D CA 2.003 56.149 54.000 0.244 0.000 0.950 390 D CB -1.015 39.936 40.800 0.251 0.000 1.283 390 D HN 0.548 nan 8.370 nan 0.000 0.502 391 Y N 0.444 120.867 120.300 0.204 0.000 2.132 391 Y HA -0.359 4.191 4.550 -0.001 0.000 0.280 391 Y C 2.560 178.613 175.900 0.254 0.000 1.193 391 Y CA 2.738 60.957 58.100 0.200 0.000 1.157 391 Y CB -0.507 38.149 38.460 0.327 0.000 0.966 391 Y HN 0.281 nan 8.280 nan 0.000 0.511 392 H N -1.151 118.185 119.070 0.445 0.000 2.260 392 H HA -0.125 4.431 4.556 -0.001 0.000 0.304 392 H C 1.641 177.139 175.328 0.285 0.000 1.059 392 H CA 2.184 58.434 56.048 0.337 0.000 1.305 392 H CB -1.003 28.944 29.762 0.308 0.000 1.388 392 H HN 0.355 nan 8.280 nan 0.000 0.496 393 F N -0.020 119.899 119.950 -0.053 0.000 2.788 393 F HA 0.091 4.617 4.527 -0.001 0.000 0.300 393 F C -0.009 175.726 175.800 -0.108 0.000 1.229 393 F CA -0.289 57.617 58.000 -0.157 0.000 1.446 393 F CB 0.190 39.161 39.000 -0.048 0.000 1.118 393 F HN 0.053 nan 8.300 nan 0.000 0.579 414 F N 2.044 122.083 119.950 0.148 0.000 2.485 414 F HA 0.140 4.667 4.527 -0.001 0.000 0.327 414 F C 0.565 176.372 175.800 0.011 0.000 1.203 414 F CA 0.301 58.329 58.000 0.046 0.000 1.295 414 F CB 1.022 39.978 39.000 -0.074 0.000 1.191 414 F HN 0.753 nan 8.300 nan 0.000 0.588 415 D N 0.153 120.548 120.400 -0.008 0.000 2.615 415 D HA 0.120 4.760 4.640 -0.001 0.000 0.259 415 D C -0.510 175.611 176.300 -0.298 0.000 0.999 415 D CA 0.677 54.608 54.000 -0.115 0.000 0.938 415 D CB 0.271 41.057 40.800 -0.023 0.000 1.121 415 D HN 0.473 nan 8.370 nan 0.000 0.487 416 K N -0.842 119.208 120.400 -0.583 0.000 2.610 416 K HA 0.201 4.521 4.320 -0.001 0.000 0.278 416 K C -0.275 175.868 176.600 -0.760 0.000 0.964 416 K CA -0.724 55.242 56.287 -0.536 0.000 0.859 416 K CB 1.478 33.812 32.500 -0.275 0.000 1.434 416 K HN -0.173 nan 8.250 nan 0.000 0.410 417 Q N 0.977 120.417 119.800 -0.600 0.000 2.137 417 Q HA 0.022 4.361 4.340 -0.001 0.000 0.198 417 Q C 1.072 176.981 176.000 -0.152 0.000 0.960 417 Q CA 2.218 57.785 55.803 -0.392 0.000 0.847 417 Q CB -0.242 28.360 28.738 -0.227 0.000 0.915 417 Q HN 0.970 nan 8.270 nan 0.000 0.448 418 G N 0.480 109.166 108.800 -0.191 0.000 2.846 418 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.317 418 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.317 418 G C 0.525 175.344 174.900 -0.135 0.000 1.210 418 G CA 0.625 45.550 45.100 -0.292 0.000 0.972 418 G HN 0.502 nan 8.290 nan 0.000 0.567 419 F N 1.978 121.919 119.950 -0.015 0.000 2.781 419 F HA 0.362 4.889 4.527 -0.001 0.000 0.322 419 F C 1.446 177.202 175.800 -0.073 0.000 1.108 419 F CA -0.671 57.269 58.000 -0.100 0.000 1.179 419 F CB 0.622 39.493 39.000 -0.215 0.000 1.072 419 F HN 0.033 nan 8.300 nan 0.000 0.545 420 R N 0.122 120.765 120.500 0.238 0.000 2.543 420 R HA 0.123 4.463 4.340 -0.001 0.000 0.277 420 R C 0.343 176.796 176.300 0.256 0.000 1.074 420 R CA -0.092 56.152 56.100 0.240 0.000 1.076 420 R CB 0.571 31.021 30.300 0.251 0.000 0.993 420 R HN 0.128 nan 8.270 nan 0.000 0.459 421 F N 0.904 120.950 119.950 0.161 0.000 2.335 421 F HA -0.016 4.511 4.527 -0.001 0.000 0.296 421 F C 0.558 176.447 175.800 0.150 0.000 1.091 421 F CA 0.674 58.766 58.000 0.153 0.000 1.399 421 F CB 0.381 39.421 39.000 0.067 0.000 1.067 421 F HN 0.510 nan 8.300 nan 0.000 0.520 422 E N -1.008 119.370 120.200 0.298 0.000 2.259 422 E HA 0.660 5.009 4.350 -0.001 0.000 0.257 422 E C 0.587 177.285 176.600 0.163 0.000 0.998 422 E CA -0.331 56.191 56.400 0.203 0.000 0.866 422 E CB 0.370 30.160 29.700 0.152 0.000 1.220 422 E HN 0.135 nan 8.360 nan 0.000 0.415 423 G N -0.604 108.273 108.800 0.128 0.000 2.484 423 G HA2 0.103 4.062 3.960 -0.001 0.000 0.225 423 G HA3 0.103 4.062 3.960 -0.001 0.000 0.225 423 G C -0.931 174.012 174.900 0.072 0.000 1.250 423 G CA -0.241 44.854 45.100 -0.009 0.000 0.926 423 G HN 0.975 nan 8.290 nan 0.000 0.581 424 F N -2.710 117.387 119.950 0.246 0.000 2.741 424 F HA 0.768 5.295 4.527 -0.001 0.000 0.311 424 F C -2.835 172.934 175.800 -0.051 0.000 1.149 424 F CA -1.882 56.147 58.000 0.048 0.000 0.930 424 F CB 0.839 39.846 39.000 0.010 0.000 1.312 424 F HN 0.598 nan 8.300 nan 0.000 0.450 425 P HA 0.334 nan 4.420 nan 0.000 0.278 425 P C -0.518 176.822 177.300 0.067 0.000 1.238 425 P CA 0.021 63.086 63.100 -0.059 0.000 0.794 425 P CB 1.785 33.429 31.700 -0.094 0.000 0.955 426 T N -1.254 113.272 114.554 -0.046 0.000 2.819 426 T HA 0.381 4.731 4.350 -0.001 0.000 0.271 426 T C 0.958 175.794 174.700 0.227 0.000 0.986 426 T CA -0.370 61.783 62.100 0.089 0.000 0.989 426 T CB -0.024 68.829 68.868 -0.025 0.000 1.396 426 T HN 0.025 nan 8.240 nan 0.000 0.597 427 F N 0.427 120.360 119.950 -0.029 0.000 2.502 427 F HA 0.250 4.776 4.527 -0.001 0.000 0.298 427 F C 2.283 177.913 175.800 -0.284 0.000 1.111 427 F CA 0.057 58.028 58.000 -0.048 0.000 1.445 427 F CB -1.096 37.972 39.000 0.113 0.000 1.081 427 F HN 0.539 nan 8.300 nan 0.000 0.558 428 K N 1.067 121.414 120.400 -0.090 0.000 1.965 428 K HA -0.168 4.151 4.320 -0.001 0.000 0.214 428 K C 1.728 178.203 176.600 -0.209 0.000 1.046 428 K CA 2.098 58.192 56.287 -0.321 0.000 0.944 428 K CB -0.629 31.763 32.500 -0.181 0.000 0.726 428 K HN -0.018 nan 8.250 nan 0.000 0.441 429 D N 0.411 120.735 120.400 -0.128 0.000 2.137 429 D HA -0.262 4.378 4.640 -0.001 0.000 0.189 429 D C 1.882 178.148 176.300 -0.056 0.000 0.998 429 D CA 2.030 55.971 54.000 -0.097 0.000 0.839 429 D CB -0.870 39.868 40.800 -0.103 0.000 0.962 429 D HN 0.399 nan 8.370 nan 0.000 0.446 430 A N 0.551 123.386 122.820 0.026 0.000 1.954 430 A HA -0.278 4.042 4.320 -0.001 0.000 0.222 430 A C 2.368 180.085 177.584 0.222 0.000 1.199 430 A CA 1.861 54.017 52.037 0.199 0.000 0.657 430 A CB -0.970 18.100 19.000 0.116 0.000 0.823 430 A HN 0.241 nan 8.150 nan 0.000 0.463 431 I N -0.151 120.406 120.570 -0.022 0.000 2.163 431 I HA -0.219 3.951 4.170 -0.001 0.000 0.240 431 I C 2.380 178.507 176.117 0.017 0.000 1.081 431 I CA 1.231 62.491 61.300 -0.065 0.000 1.353 431 I CB -0.172 37.634 38.000 -0.324 0.000 1.054 431 I HN 0.375 nan 8.210 nan 0.000 0.407 432 I N -0.480 120.049 120.570 -0.069 0.000 2.127 432 I HA -0.328 3.842 4.170 -0.001 0.000 0.241 432 I C 2.511 178.620 176.117 -0.013 0.000 1.075 432 I CA 1.395 62.639 61.300 -0.093 0.000 1.334 432 I CB -0.793 37.108 38.000 -0.165 0.000 1.040 432 I HN 0.263 nan 8.210 nan 0.000 0.405 433 L N 0.887 122.107 121.223 -0.005 0.000 1.963 433 L HA -0.309 4.030 4.340 -0.001 0.000 0.220 433 L C 2.536 179.479 176.870 0.122 0.000 1.076 433 L CA 2.186 57.007 54.840 -0.031 0.000 0.772 433 L CB -1.129 40.758 42.059 -0.286 0.000 0.892 433 L HN 0.186 nan 8.230 nan 0.000 0.435 434 H N -0.734 118.460 119.070 0.207 0.000 2.267 434 H HA -0.260 4.296 4.556 -0.001 0.000 0.291 434 H C 2.461 177.853 175.328 0.106 0.000 1.094 434 H CA 2.629 58.805 56.048 0.213 0.000 1.227 434 H CB -0.081 29.771 29.762 0.149 0.000 1.351 434 H HN 0.225 nan 8.280 nan 0.000 0.483 435 R N -0.322 120.295 120.500 0.195 0.000 2.094 435 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 435 R C 2.385 178.731 176.300 0.078 0.000 1.137 435 R CA 1.673 57.834 56.100 0.101 0.000 0.943 435 R CB -0.612 29.711 30.300 0.038 0.000 0.850 435 R HN 0.337 nan 8.270 nan 0.000 0.433 436 L N 0.351 121.609 121.223 0.059 0.000 2.131 436 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 436 L C 1.774 178.677 176.870 0.054 0.000 1.092 436 L CA 1.687 56.558 54.840 0.051 0.000 0.759 436 L CB -0.179 41.907 42.059 0.045 0.000 0.903 436 L HN 0.217 nan 8.230 nan 0.000 0.435 437 I N -0.312 120.299 120.570 0.068 0.000 2.353 437 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 437 I C 2.155 178.383 176.117 0.186 0.000 1.119 437 I CA 1.313 62.667 61.300 0.090 0.000 1.417 437 I CB -0.457 37.603 38.000 0.101 0.000 1.078 437 I HN 0.299 nan 8.210 nan 0.000 0.421 438 D N 0.981 121.487 120.400 0.177 0.000 2.133 438 D HA -0.225 4.414 4.640 -0.001 0.000 0.195 438 D C 2.213 178.621 176.300 0.180 0.000 0.997 438 D CA 1.592 55.715 54.000 0.205 0.000 0.840 438 D CB -0.052 40.818 40.800 0.118 0.000 0.947 438 D HN 0.307 nan 8.370 nan 0.000 0.452 439 A N 0.156 123.042 122.820 0.109 0.000 1.863 439 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 439 A C 2.619 180.241 177.584 0.063 0.000 1.233 439 A CA 2.819 54.901 52.037 0.075 0.000 0.655 439 A CB -1.283 17.753 19.000 0.060 0.000 0.839 439 A HN 0.187 nan 8.150 nan 0.000 0.454 440 V N -1.160 118.769 119.914 0.024 0.000 2.252 440 V HA -0.388 3.732 4.120 -0.001 0.000 0.255 440 V C 2.337 178.349 176.094 -0.138 0.000 1.071 440 V CA 2.699 64.951 62.300 -0.080 0.000 1.050 440 V CB -1.196 30.484 31.823 -0.239 0.000 0.654 440 V HN 0.566 nan 8.190 nan 0.000 0.448 441 F N -0.327 119.620 119.950 -0.005 0.000 2.046 441 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 441 F C 2.758 178.554 175.800 -0.007 0.000 1.123 441 F CA 2.182 60.174 58.000 -0.013 0.000 1.199 441 F CB -0.421 38.568 39.000 -0.018 0.000 0.972 441 F HN -0.103 nan 8.300 nan 0.000 0.474 442 R N -0.116 120.501 120.500 0.194 0.000 2.091 442 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 442 R C 2.579 178.917 176.300 0.063 0.000 1.136 442 R CA 1.514 57.678 56.100 0.106 0.000 0.959 442 R CB -0.574 29.773 30.300 0.078 0.000 0.856 442 R HN 0.297 nan 8.270 nan 0.000 0.437 443 S N 0.905 116.630 115.700 0.042 0.000 2.351 443 S HA -0.233 4.236 4.470 -0.001 0.000 0.220 443 S C 1.737 176.338 174.600 0.001 0.000 1.035 443 S CA 2.060 60.266 58.200 0.010 0.000 1.031 443 S CB -0.446 62.748 63.200 -0.009 0.000 0.928 443 S HN 0.464 nan 8.310 nan 0.000 0.433 444 D N 0.860 121.253 120.400 -0.010 0.000 2.106 444 D HA -0.208 4.432 4.640 -0.001 0.000 0.191 444 D C 2.090 178.399 176.300 0.015 0.000 0.997 444 D CA 2.079 56.072 54.000 -0.013 0.000 0.834 444 D CB -0.608 40.174 40.800 -0.030 0.000 0.956 444 D HN 0.559 nan 8.370 nan 0.000 0.448 445 K N 0.048 120.476 120.400 0.046 0.000 2.000 445 K HA -0.236 4.084 4.320 -0.001 0.000 0.218 445 K C 2.188 178.805 176.600 0.027 0.000 1.053 445 K CA 1.959 58.274 56.287 0.047 0.000 0.946 445 K CB -0.212 32.327 32.500 0.065 0.000 0.723 445 K HN 0.254 nan 8.250 nan 0.000 0.446 446 E N 0.180 120.395 120.200 0.026 0.000 2.333 446 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 446 E C -0.128 176.476 176.600 0.006 0.000 1.007 446 E CA 0.653 57.062 56.400 0.016 0.000 0.845 446 E CB 0.027 29.736 29.700 0.016 0.000 0.766 446 E HN 0.330 nan 8.360 nan 0.000 0.507 447 E N 0.314 120.515 120.200 0.002 0.000 2.389 447 E HA -0.197 4.152 4.350 -0.001 0.000 0.243 447 E C -0.909 175.685 176.600 -0.011 0.000 1.154 447 E CA 0.705 57.101 56.400 -0.007 0.000 0.723 447 E CB -0.685 29.012 29.700 -0.005 0.000 1.261 447 E HN 0.033 nan 8.360 nan 0.000 0.390 448 K N -0.781 119.612 120.400 -0.012 0.000 2.509 448 K HA 0.474 4.793 4.320 -0.001 0.000 0.266 448 K C -0.899 175.687 176.600 -0.023 0.000 0.987 448 K CA -0.798 55.481 56.287 -0.014 0.000 0.868 448 K CB 2.088 34.585 32.500 -0.004 0.000 1.421 448 K HN -0.074 nan 8.250 nan 0.000 0.444 449 T N 2.593 117.131 114.554 -0.026 0.000 2.743 449 T HA 0.422 4.771 4.350 -0.001 0.000 0.292 449 T C -0.319 174.371 174.700 -0.017 0.000 0.972 449 T CA -0.513 61.566 62.100 -0.036 0.000 0.967 449 T CB 0.054 68.894 68.868 -0.046 0.000 0.926 449 T HN 0.241 nan 8.240 nan 0.000 0.459 450 L N 2.712 123.928 121.223 -0.013 0.000 2.344 450 L HA 0.583 4.923 4.340 -0.001 0.000 0.272 450 L C 0.255 177.135 176.870 0.016 0.000 1.035 450 L CA -1.151 53.692 54.840 0.005 0.000 0.807 450 L CB 0.922 42.989 42.059 0.013 0.000 1.237 450 L HN 0.428 nan 8.230 nan 0.000 0.442 451 D N 1.011 121.427 120.400 0.026 0.000 2.347 451 D HA 0.298 4.937 4.640 -0.001 0.000 0.235 451 D C -0.063 176.266 176.300 0.049 0.000 1.149 451 D CA -0.336 53.689 54.000 0.041 0.000 0.850 451 D CB 1.382 42.203 40.800 0.036 0.000 1.061 451 D HN 0.253 nan 8.370 nan 0.000 0.487 452 V N 2.387 122.345 119.914 0.074 0.000 2.894 452 V HA 0.180 4.299 4.120 -0.001 0.000 0.373 452 V C 1.053 177.194 176.094 0.079 0.000 1.286 452 V CA -0.096 62.250 62.300 0.077 0.000 1.331 452 V CB -0.393 31.498 31.823 0.113 0.000 1.415 452 V HN 0.556 nan 8.190 nan 0.000 0.585 453 S N -1.181 114.554 115.700 0.059 0.000 2.574 453 S HA 0.385 4.855 4.470 -0.001 0.000 0.242 453 S C 0.816 175.423 174.600 0.012 0.000 0.982 453 S CA -0.389 57.840 58.200 0.048 0.000 0.977 453 S CB 0.343 63.584 63.200 0.067 0.000 0.814 453 S HN 0.409 nan 8.310 nan 0.000 0.464 454 K N -0.042 120.353 120.400 -0.008 0.000 2.558 454 K HA 0.481 4.800 4.320 -0.001 0.000 0.215 454 K C 0.885 177.454 176.600 -0.051 0.000 1.298 454 K CA -0.104 56.171 56.287 -0.021 0.000 1.008 454 K CB -0.282 32.216 32.500 -0.002 0.000 1.073 454 K HN 0.154 nan 8.250 nan 0.000 0.606 455 I N 2.000 122.534 120.570 -0.061 0.000 2.182 455 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 455 I C 1.795 177.807 176.117 -0.177 0.000 1.073 455 I CA 1.699 62.939 61.300 -0.100 0.000 1.335 455 I CB -0.508 37.439 38.000 -0.088 0.000 1.031 455 I HN 0.338 nan 8.210 nan 0.000 0.420 456 M N -1.226 118.224 119.600 -0.251 0.000 2.608 456 M HA 0.303 4.782 4.480 -0.001 0.000 0.224 456 M C -0.000 176.202 176.300 -0.162 0.000 1.204 456 M CA 0.685 55.787 55.300 -0.330 0.000 0.984 456 M CB -0.780 31.469 32.600 -0.585 0.000 1.691 456 M HN 0.007 nan 8.290 nan 0.000 0.469 457 I N 0.723 121.235 120.570 -0.097 0.000 2.582 457 I HA 0.633 4.803 4.170 -0.001 0.000 0.292 457 I C -0.958 175.150 176.117 -0.016 0.000 1.066 457 I CA -0.636 60.639 61.300 -0.042 0.000 1.053 457 I CB 2.519 40.504 38.000 -0.026 0.000 1.241 457 I HN 0.201 nan 8.210 nan 0.000 0.421 458 L N 4.894 126.124 121.223 0.011 0.000 2.656 458 L HA 0.712 5.051 4.340 -0.001 0.000 0.252 458 L C -1.550 175.346 176.870 0.044 0.000 1.129 458 L CA -0.092 54.772 54.840 0.039 0.000 0.962 458 L CB 1.839 43.942 42.059 0.074 0.000 1.565 458 L HN 0.836 nan 8.230 nan 0.000 0.389 459 E N 0.000 120.231 120.200 0.051 0.000 2.725 459 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 459 E CA 0.000 56.419 56.400 0.032 0.000 0.976 459 E CB 0.000 29.713 29.700 0.022 0.000 0.812 459 E HN 0.000 nan 8.360 nan 0.000 0.440