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_O 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 KIMI 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 0.000 174.656 174.600 0.093 0.000 1.055 14 S CA 0.000 58.235 58.200 0.058 0.000 1.107 14 S CB 0.000 63.207 63.200 0.012 0.000 0.593 15 S N 3.405 119.026 115.700 -0.130 0.000 4.087 15 S HA 0.558 5.028 4.470 -0.000 0.000 0.213 15 S C -0.132 174.275 174.600 -0.321 0.000 1.415 15 S CA -0.518 57.369 58.200 -0.522 0.000 0.893 15 S CB -1.033 61.912 63.200 -0.425 0.000 1.529 15 S HN 0.735 nan 8.310 nan 0.000 0.457 16 R N 1.236 121.710 120.500 -0.043 0.000 2.579 16 R HA 0.409 4.749 4.340 -0.000 0.000 0.260 16 R C -3.432 173.035 176.300 0.279 0.000 1.103 16 R CA -1.756 54.385 56.100 0.069 0.000 0.942 16 R CB -0.457 29.851 30.300 0.014 0.000 1.251 16 R HN 0.140 nan 8.270 nan 0.000 0.450 17 P HA -0.173 nan 4.420 nan 0.000 0.269 17 P C -0.166 177.099 177.300 -0.058 0.000 1.153 17 P CA 0.542 63.687 63.100 0.074 0.000 0.754 17 P CB 0.358 32.059 31.700 0.003 0.000 0.758 18 I N 3.115 123.482 120.570 -0.338 0.000 2.472 18 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 18 I C 1.052 177.049 176.117 -0.201 0.000 1.016 18 I CA -0.414 60.601 61.300 -0.475 0.000 1.348 18 I CB 0.627 38.063 38.000 -0.939 0.000 1.417 18 I HN 0.249 nan 8.210 nan 0.000 0.521 19 R N 5.475 125.898 120.500 -0.129 0.000 2.337 19 R HA 0.548 4.888 4.340 -0.000 0.000 0.319 19 R C -0.984 175.286 176.300 -0.051 0.000 0.954 19 R CA -0.730 55.334 56.100 -0.059 0.000 0.840 19 R CB 1.292 31.528 30.300 -0.107 0.000 1.164 19 R HN 0.339 nan 8.270 nan 0.000 0.472 20 V N 1.128 121.043 119.914 0.002 0.000 2.732 20 V HA 0.546 4.666 4.120 -0.000 0.000 0.297 20 V C 0.948 176.992 176.094 -0.083 0.000 1.060 20 V CA -0.733 61.502 62.300 -0.108 0.000 1.038 20 V CB 1.476 33.157 31.823 -0.238 0.000 1.003 20 V HN 0.900 nan 8.190 nan 0.000 0.481 21 G N 1.760 110.501 108.800 -0.099 0.000 2.416 21 G HA2 0.652 4.612 3.960 -0.000 0.000 0.324 21 G HA3 0.652 4.612 3.960 -0.000 0.000 0.324 21 G C -1.376 173.709 174.900 0.309 0.000 1.194 21 G CA -0.412 44.761 45.100 0.123 0.000 0.922 21 G HN 0.508 nan 8.290 nan 0.000 0.467 22 F N 2.182 122.512 119.950 0.634 0.000 2.426 22 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 22 F C 0.037 175.886 175.800 0.082 0.000 1.124 22 F CA -0.853 57.341 58.000 0.322 0.000 1.008 22 F CB 2.450 41.590 39.000 0.234 0.000 1.139 22 F HN 0.159 nan 8.300 nan 0.000 0.452 23 V N 3.556 123.666 119.914 0.327 0.000 2.370 23 V HA 0.600 4.720 4.120 -0.000 0.000 0.283 23 V C 0.357 176.542 176.094 0.152 0.000 1.023 23 V CA 0.071 62.413 62.300 0.071 0.000 0.857 23 V CB 1.098 32.894 31.823 -0.044 0.000 0.985 23 V HN 0.974 nan 8.190 nan 0.000 0.443 24 G N 4.915 113.778 108.800 0.104 0.000 2.141 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.164 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.164 24 G C -0.383 174.513 174.900 -0.006 0.000 1.009 24 G CA -0.245 44.896 45.100 0.070 0.000 0.677 24 G HN 0.632 nan 8.290 nan 0.000 0.508 25 L N 2.229 123.440 121.223 -0.021 0.000 2.352 25 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 25 L C 1.802 178.632 176.870 -0.066 0.000 1.109 25 L CA 0.438 55.212 54.840 -0.109 0.000 0.952 25 L CB 0.446 42.417 42.059 -0.146 0.000 1.314 25 L HN 0.180 nan 8.230 nan 0.000 0.427 26 T N 0.389 114.908 114.554 -0.058 0.000 2.614 26 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 26 T C 0.719 175.384 174.700 -0.058 0.000 1.055 26 T CA 1.478 63.554 62.100 -0.040 0.000 1.162 26 T CB 0.005 68.865 68.868 -0.014 0.000 0.863 26 T HN 0.730 nan 8.240 nan 0.000 0.414 27 S N -1.731 113.921 115.700 -0.080 0.000 2.680 27 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 27 S C 1.142 175.666 174.600 -0.126 0.000 1.189 27 S CA -0.173 57.974 58.200 -0.090 0.000 0.909 27 S CB 0.880 64.043 63.200 -0.062 0.000 1.227 27 S HN 0.234 nan 8.310 nan 0.000 0.501 28 G N -0.015 108.710 108.800 -0.124 0.000 2.559 28 G HA2 0.113 4.073 3.960 -0.000 0.000 0.216 28 G HA3 0.113 4.073 3.960 -0.000 0.000 0.216 28 G C 0.453 175.290 174.900 -0.105 0.000 1.126 28 G CA 0.255 45.263 45.100 -0.153 0.000 0.778 28 G HN 0.611 nan 8.290 nan 0.000 0.543 29 K N 0.909 121.268 120.400 -0.069 0.000 3.045 29 K HA 0.223 4.542 4.320 -0.000 0.000 0.211 29 K C -0.069 176.524 176.600 -0.013 0.000 1.141 29 K CA -0.248 56.017 56.287 -0.037 0.000 1.036 29 K CB 0.963 33.450 32.500 -0.022 0.000 0.851 29 K HN 0.261 nan 8.250 nan 0.000 0.462 30 S N -1.237 114.447 115.700 -0.027 0.000 2.651 30 S HA 0.214 4.684 4.470 -0.000 0.000 0.291 30 S C 1.072 175.711 174.600 0.065 0.000 1.141 30 S CA -1.065 57.149 58.200 0.024 0.000 1.027 30 S CB 1.089 64.281 63.200 -0.014 0.000 1.043 30 S HN 0.544 nan 8.310 nan 0.000 0.530 31 W N 1.788 123.062 121.300 -0.043 0.000 2.274 31 W HA -0.282 4.378 4.660 -0.000 0.000 0.333 31 W C 1.429 177.947 176.519 -0.002 0.000 1.290 31 W CA 2.242 59.578 57.345 -0.015 0.000 1.208 31 W CB -0.941 28.514 29.460 -0.008 0.000 1.155 31 W HN 0.529 nan 8.180 nan 0.000 0.462 32 V N 1.999 121.744 119.914 -0.282 0.000 2.313 32 V HA -0.373 3.747 4.120 -0.000 0.000 0.253 32 V C 2.720 178.618 176.094 -0.328 0.000 1.070 32 V CA 2.822 64.867 62.300 -0.426 0.000 1.057 32 V CB -1.910 29.704 31.823 -0.349 0.000 0.653 32 V HN 0.478 nan 8.190 nan 0.000 0.450 33 A N -0.606 122.071 122.820 -0.238 0.000 1.940 33 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 33 A C 2.173 179.696 177.584 -0.101 0.000 1.176 33 A CA 1.884 53.818 52.037 -0.171 0.000 0.631 33 A CB -0.377 18.516 19.000 -0.178 0.000 0.814 33 A HN 0.595 nan 8.150 nan 0.000 0.446 34 K N -0.945 119.339 120.400 -0.194 0.000 2.404 34 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 34 K C 1.311 177.719 176.600 -0.320 0.000 1.023 34 K CA 0.987 57.159 56.287 -0.191 0.000 1.094 34 K CB 0.182 32.590 32.500 -0.152 0.000 0.841 34 K HN 0.762 nan 8.250 nan 0.000 0.523 35 T N -3.988 110.323 114.554 -0.405 0.000 3.464 35 T HA 0.026 4.376 4.350 -0.000 0.000 0.222 35 T C 1.588 176.145 174.700 -0.239 0.000 0.982 35 T CA -0.313 61.536 62.100 -0.417 0.000 1.132 35 T CB -0.345 68.047 68.868 -0.793 0.000 1.226 35 T HN 0.073 nan 8.240 nan 0.000 0.346 36 H N -0.043 118.838 119.070 -0.315 0.000 2.319 36 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 36 H C 2.091 177.290 175.328 -0.215 0.000 1.092 36 H CA 1.907 57.827 56.048 -0.213 0.000 1.302 36 H CB -0.262 29.525 29.762 0.042 0.000 1.373 36 H HN 0.340 nan 8.280 nan 0.000 0.497 37 F N 1.768 121.625 119.950 -0.156 0.000 2.202 37 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 37 F C 2.156 177.873 175.800 -0.138 0.000 1.082 37 F CA 0.984 58.910 58.000 -0.122 0.000 1.313 37 F CB -0.448 38.472 39.000 -0.134 0.000 1.024 37 F HN -0.019 nan 8.300 nan 0.000 0.495 38 L N -0.580 120.470 121.223 -0.288 0.000 2.095 38 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 38 L C 2.830 179.486 176.870 -0.357 0.000 1.080 38 L CA 0.898 55.535 54.840 -0.338 0.000 0.759 38 L CB -1.279 40.657 42.059 -0.206 0.000 0.914 38 L HN 0.175 nan 8.230 nan 0.000 0.439 39 A N 0.837 123.409 122.820 -0.414 0.000 1.873 39 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 39 A C 2.089 179.338 177.584 -0.559 0.000 1.193 39 A CA 1.753 53.469 52.037 -0.535 0.000 0.629 39 A CB -0.816 17.660 19.000 -0.873 0.000 0.826 39 A HN 0.401 nan 8.150 nan 0.000 0.447 40 I N -0.201 120.016 120.570 -0.589 0.000 3.334 40 I HA -0.145 4.025 4.170 -0.000 0.000 0.282 40 I C 2.309 178.284 176.117 -0.237 0.000 1.313 40 I CA 1.165 62.254 61.300 -0.352 0.000 1.396 40 I CB -0.291 37.606 38.000 -0.172 0.000 1.054 40 I HN 0.596 nan 8.210 nan 0.000 0.495 41 Q N 0.816 120.412 119.800 -0.339 0.000 2.282 41 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 41 Q C 1.476 177.379 176.000 -0.160 0.000 0.878 41 Q CA 0.205 55.828 55.803 -0.300 0.000 0.944 41 Q CB 0.510 28.930 28.738 -0.529 0.000 1.100 41 Q HN 0.543 nan 8.270 nan 0.000 0.509 42 Q N -0.364 119.353 119.800 -0.137 0.000 2.378 42 Q HA 0.222 4.562 4.340 -0.000 0.000 0.216 42 Q C 0.831 176.829 176.000 -0.004 0.000 0.892 42 Q CA 0.180 55.944 55.803 -0.065 0.000 0.931 42 Q CB 0.831 29.527 28.738 -0.070 0.000 1.086 42 Q HN 0.294 nan 8.270 nan 0.000 0.528 43 L N 0.710 121.938 121.223 0.009 0.000 2.928 43 L HA 0.181 4.521 4.340 -0.000 0.000 0.246 43 L C 1.443 178.431 176.870 0.196 0.000 1.239 43 L CA -0.116 54.817 54.840 0.154 0.000 1.035 43 L CB 0.244 42.447 42.059 0.239 0.000 1.360 43 L HN 0.129 nan 8.230 nan 0.000 0.529 44 S N -1.683 114.071 115.700 0.090 0.000 2.420 44 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 44 S C 2.097 176.767 174.600 0.117 0.000 1.023 44 S CA 1.579 59.836 58.200 0.095 0.000 0.991 44 S CB -0.204 63.025 63.200 0.048 0.000 0.792 44 S HN 0.409 nan 8.310 nan 0.000 0.488 45 S N 2.001 117.768 115.700 0.112 0.000 2.368 45 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 45 S C 2.055 176.734 174.600 0.132 0.000 1.029 45 S CA 1.382 59.639 58.200 0.094 0.000 0.988 45 S CB -0.240 63.005 63.200 0.074 0.000 0.838 45 S HN 0.834 nan 8.310 nan 0.000 0.462 46 Q N -1.448 118.476 119.800 0.206 0.000 2.352 46 Q HA 0.280 4.620 4.340 -0.000 0.000 0.212 46 Q C -0.693 175.137 176.000 -0.284 0.000 0.888 46 Q CA 0.133 56.056 55.803 0.200 0.000 0.934 46 Q CB 0.472 29.377 28.738 0.278 0.000 1.093 46 Q HN 0.371 nan 8.270 nan 0.000 0.523 47 F N 0.925 120.930 119.950 0.093 0.000 2.540 47 F HA 0.472 4.999 4.527 -0.000 0.000 0.317 47 F C -0.321 175.506 175.800 0.045 0.000 1.104 47 F CA -0.861 57.160 58.000 0.035 0.000 0.913 47 F CB 2.255 41.273 39.000 0.030 0.000 1.170 47 F HN -0.191 nan 8.300 nan 0.000 0.450 48 Q N 2.558 122.472 119.800 0.191 0.000 2.372 48 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 48 Q C -1.444 174.674 176.000 0.197 0.000 1.078 48 Q CA -0.668 55.233 55.803 0.162 0.000 0.806 48 Q CB 2.435 31.196 28.738 0.038 0.000 1.332 48 Q HN 0.640 nan 8.270 nan 0.000 0.435 49 I N 3.306 124.036 120.570 0.266 0.000 2.331 49 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 49 I C 0.224 176.516 176.117 0.291 0.000 0.998 49 I CA -0.260 61.220 61.300 0.300 0.000 1.267 49 I CB 1.532 39.794 38.000 0.437 0.000 1.386 49 I HN 0.520 nan 8.210 nan 0.000 0.476 50 V N 5.297 125.360 119.914 0.249 0.000 3.572 50 V HA 0.421 4.541 4.120 -0.000 0.000 0.260 50 V C 0.423 176.753 176.094 0.393 0.000 1.324 50 V CA 0.408 62.872 62.300 0.273 0.000 1.068 50 V CB 0.992 32.881 31.823 0.110 0.000 0.837 50 V HN 0.812 nan 8.190 nan 0.000 0.450 51 A N 0.251 123.294 122.820 0.371 0.000 2.488 51 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 51 A C -1.816 176.176 177.584 0.680 0.000 1.044 51 A CA -0.320 51.990 52.037 0.455 0.000 0.693 51 A CB 1.562 20.600 19.000 0.062 0.000 1.272 51 A HN 0.078 nan 8.150 nan 0.000 0.402 52 L N 2.049 123.710 121.223 0.729 0.000 2.295 52 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 52 L C -0.430 176.774 176.870 0.556 0.000 1.035 52 L CA -0.188 55.013 54.840 0.602 0.000 0.806 52 L CB 1.069 43.323 42.059 0.326 0.000 1.214 52 L HN 0.719 nan 8.230 nan 0.000 0.426 53 Y N 4.507 124.648 120.300 -0.266 0.000 2.420 53 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 53 Y C -0.382 175.411 175.900 -0.179 0.000 1.094 53 Y CA -0.389 57.409 58.100 -0.502 0.000 1.126 53 Y CB 1.215 38.946 38.460 -1.214 0.000 1.217 53 Y HN 0.616 nan 8.280 nan 0.000 0.462 54 N N 5.632 123.784 118.700 -0.914 0.000 4.091 54 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 54 N C -2.601 172.416 175.510 -0.821 0.000 1.048 54 N CA -0.839 51.864 53.050 -0.578 0.000 1.120 54 N CB 2.212 40.567 38.487 -0.220 0.000 1.637 54 N HN 0.324 nan 8.380 nan 0.000 0.727 55 P HA -0.182 nan 4.420 nan 0.000 0.214 55 P C 0.566 177.746 177.300 -0.200 0.000 1.172 55 P CA 1.957 64.900 63.100 -0.262 0.000 0.925 55 P CB -0.375 31.295 31.700 -0.050 0.000 0.793 56 T N -2.895 111.574 114.554 -0.141 0.000 2.869 56 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 56 T C 1.219 175.850 174.700 -0.116 0.000 0.987 56 T CA -0.630 61.408 62.100 -0.102 0.000 1.109 56 T CB 0.613 69.441 68.868 -0.066 0.000 0.932 56 T HN -0.129 nan 8.240 nan 0.000 0.518 57 L N 2.086 123.253 121.223 -0.095 0.000 2.027 57 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 57 L C 2.982 179.811 176.870 -0.069 0.000 1.074 57 L CA 1.260 56.047 54.840 -0.088 0.000 0.745 57 L CB -0.397 41.615 42.059 -0.078 0.000 0.898 57 L HN 0.846 nan 8.230 nan 0.000 0.433 58 K N 0.025 120.389 120.400 -0.059 0.000 2.128 58 K HA -0.352 3.968 4.320 -0.000 0.000 0.220 58 K C 1.959 178.531 176.600 -0.048 0.000 1.049 58 K CA 2.691 58.949 56.287 -0.048 0.000 0.948 58 K CB -0.475 31.999 32.500 -0.043 0.000 0.742 58 K HN 0.508 nan 8.250 nan 0.000 0.465 59 S N -0.077 115.589 115.700 -0.056 0.000 2.402 59 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 59 S C 2.157 176.727 174.600 -0.050 0.000 1.021 59 S CA 1.496 59.663 58.200 -0.055 0.000 0.974 59 S CB -0.134 63.029 63.200 -0.062 0.000 0.800 59 S HN 0.286 nan 8.310 nan 0.000 0.484 60 S N 2.290 117.961 115.700 -0.048 0.000 2.345 60 S HA 0.091 4.561 4.470 -0.000 0.000 0.219 60 S C 1.646 176.242 174.600 -0.008 0.000 1.031 60 S CA 0.890 59.082 58.200 -0.014 0.000 0.984 60 S CB -0.498 62.712 63.200 0.017 0.000 0.874 60 S HN 0.281 nan 8.310 nan 0.000 0.451 61 L N 2.032 123.244 121.223 -0.019 0.000 2.349 61 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 61 L C 2.338 179.193 176.870 -0.026 0.000 1.130 61 L CA 1.354 56.183 54.840 -0.019 0.000 0.791 61 L CB -1.187 40.855 42.059 -0.028 0.000 0.918 61 L HN 0.349 nan 8.230 nan 0.000 0.444 62 Q N -0.470 119.311 119.800 -0.033 0.000 1.961 62 Q HA -0.163 4.177 4.340 -0.000 0.000 0.197 62 Q C 2.050 178.021 176.000 -0.048 0.000 0.977 62 Q CA 2.071 57.851 55.803 -0.038 0.000 0.830 62 Q CB -0.098 28.615 28.738 -0.041 0.000 0.896 62 Q HN 0.422 nan 8.270 nan 0.000 0.437 63 T N 1.635 116.155 114.554 -0.057 0.000 2.602 63 T HA -0.291 4.059 4.350 -0.000 0.000 0.264 63 T C 1.753 176.401 174.700 -0.087 0.000 1.085 63 T CA 2.065 64.113 62.100 -0.086 0.000 1.164 63 T CB -0.569 68.257 68.868 -0.070 0.000 0.860 63 T HN 0.298 nan 8.240 nan 0.000 0.442 64 I N 0.999 121.544 120.570 -0.042 0.000 2.127 64 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 64 I C 2.768 178.868 176.117 -0.029 0.000 1.075 64 I CA 1.987 63.275 61.300 -0.020 0.000 1.334 64 I CB -0.342 37.666 38.000 0.013 0.000 1.040 64 I HN 0.406 nan 8.210 nan 0.000 0.405 65 E N 0.703 120.885 120.200 -0.029 0.000 2.077 65 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 65 E C 2.096 178.675 176.600 -0.035 0.000 0.989 65 E CA 1.607 57.992 56.400 -0.026 0.000 0.800 65 E CB -0.487 29.199 29.700 -0.023 0.000 0.746 65 E HN 0.460 nan 8.360 nan 0.000 0.452 66 Q N -0.108 119.660 119.800 -0.052 0.000 2.020 66 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 66 Q C 2.267 178.224 176.000 -0.071 0.000 0.982 66 Q CA 1.847 57.615 55.803 -0.059 0.000 0.838 66 Q CB -0.073 28.623 28.738 -0.070 0.000 0.899 66 Q HN 0.437 nan 8.270 nan 0.000 0.423 67 L N -0.548 120.600 121.223 -0.126 0.000 2.418 67 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 67 L C 0.749 177.606 176.870 -0.022 0.000 1.125 67 L CA 0.239 54.979 54.840 -0.167 0.000 0.835 67 L CB 0.233 41.980 42.059 -0.519 0.000 0.953 67 L HN 0.305 nan 8.230 nan 0.000 0.454 68 Q N -0.858 118.935 119.800 -0.012 0.000 2.459 68 Q HA -0.152 4.188 4.340 -0.000 0.000 0.244 68 Q C -0.377 175.652 176.000 0.049 0.000 0.737 68 Q CA 0.258 56.077 55.803 0.026 0.000 1.243 68 Q CB -1.867 26.907 28.738 0.061 0.000 1.302 68 Q HN 0.188 nan 8.270 nan 0.000 0.740 69 L N 1.085 122.339 121.223 0.051 0.000 2.737 69 L HA -0.103 4.237 4.340 -0.000 0.000 0.275 69 L C 1.531 178.426 176.870 0.040 0.000 1.179 69 L CA 1.460 56.360 54.840 0.100 0.000 0.970 69 L CB 0.285 42.407 42.059 0.106 0.000 1.268 69 L HN 0.143 nan 8.230 nan 0.000 0.485 70 K N 1.751 122.143 120.400 -0.013 0.000 2.067 70 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 70 K C 1.588 178.019 176.600 -0.281 0.000 1.048 70 K CA 1.050 57.209 56.287 -0.214 0.000 0.954 70 K CB 0.095 32.337 32.500 -0.431 0.000 0.737 70 K HN 0.636 nan 8.250 nan 0.000 0.444 71 H N -0.362 118.782 119.070 0.123 0.000 2.551 71 H HA 0.249 4.805 4.556 -0.000 0.000 0.266 71 H C 0.068 175.498 175.328 0.171 0.000 0.977 71 H CA 0.419 56.548 56.048 0.135 0.000 1.163 71 H CB -0.101 29.736 29.762 0.125 0.000 1.381 71 H HN 0.105 nan 8.280 nan 0.000 0.581 72 A N 1.498 124.459 122.820 0.236 0.000 2.440 72 A HA 0.335 4.655 4.320 -0.000 0.000 0.251 72 A C 0.151 177.850 177.584 0.192 0.000 1.089 72 A CA 0.179 52.364 52.037 0.246 0.000 0.779 72 A CB 0.229 19.363 19.000 0.222 0.000 1.022 72 A HN 0.186 nan 8.150 nan 0.000 0.492 73 T N 1.832 116.527 114.554 0.235 0.000 2.937 73 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 73 T C 0.286 175.100 174.700 0.190 0.000 0.991 73 T CA 0.116 62.289 62.100 0.123 0.000 0.990 73 T CB 1.536 70.450 68.868 0.077 0.000 0.991 73 T HN 1.053 nan 8.240 nan 0.000 0.440 74 G N 1.799 110.636 108.800 0.063 0.000 2.425 74 G HA2 0.680 4.640 3.960 -0.000 0.000 0.302 74 G HA3 0.680 4.640 3.960 -0.000 0.000 0.302 74 G C -1.143 173.764 174.900 0.011 0.000 1.159 74 G CA -0.362 44.846 45.100 0.181 0.000 0.865 74 G HN 0.470 nan 8.290 nan 0.000 0.515 75 F N -0.745 119.278 119.950 0.121 0.000 2.575 75 F HA 0.457 4.984 4.527 -0.000 0.000 0.330 75 F C 0.676 176.401 175.800 -0.125 0.000 1.056 75 F CA -1.224 56.839 58.000 0.104 0.000 0.964 75 F CB 2.448 41.704 39.000 0.428 0.000 1.258 75 F HN 0.406 nan 8.300 nan 0.000 0.484 76 D N -0.899 119.573 120.400 0.120 0.000 2.469 76 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 76 D C 0.043 176.429 176.300 0.143 0.000 1.087 76 D CA 0.740 54.722 54.000 -0.030 0.000 0.876 76 D CB 0.771 41.569 40.800 -0.003 0.000 1.160 76 D HN 0.274 nan 8.370 nan 0.000 0.497 77 S N -0.211 115.702 115.700 0.355 0.000 2.568 77 S HA 0.375 4.845 4.470 -0.000 0.000 0.302 77 S C 0.627 175.561 174.600 0.556 0.000 1.082 77 S CA -0.590 57.846 58.200 0.393 0.000 1.009 77 S CB 1.378 64.696 63.200 0.197 0.000 1.069 77 S HN 0.028 nan 8.310 nan 0.000 0.500 78 L N 3.606 124.958 121.223 0.215 0.000 2.068 78 L HA 0.205 4.545 4.340 -0.000 0.000 0.204 78 L C 2.068 178.949 176.870 0.019 0.000 1.076 78 L CA 1.775 56.527 54.840 -0.147 0.000 0.753 78 L CB -0.458 41.377 42.059 -0.373 0.000 0.910 78 L HN 0.797 nan 8.230 nan 0.000 0.439 79 E N -1.123 119.012 120.200 -0.108 0.000 2.118 79 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 79 E C 2.247 178.871 176.600 0.040 0.000 0.992 79 E CA 1.371 57.655 56.400 -0.194 0.000 0.804 79 E CB -0.100 29.366 29.700 -0.390 0.000 0.741 79 E HN 0.370 nan 8.360 nan 0.000 0.458 80 S N -0.078 115.716 115.700 0.156 0.000 2.353 80 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 80 S C 1.501 176.295 174.600 0.322 0.000 1.035 80 S CA 1.009 59.393 58.200 0.307 0.000 1.025 80 S CB -0.307 63.169 63.200 0.461 0.000 0.902 80 S HN 0.223 nan 8.310 nan 0.000 0.440 81 F N 2.085 122.052 119.950 0.029 0.000 2.000 81 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 81 F C 2.463 178.153 175.800 -0.183 0.000 1.159 81 F CA 1.334 59.081 58.000 -0.421 0.000 1.171 81 F CB -1.074 37.821 39.000 -0.174 0.000 0.971 81 F HN 0.193 nan 8.300 nan 0.000 0.479 82 A N -0.582 122.323 122.820 0.142 0.000 2.183 82 A HA -0.332 3.988 4.320 -0.000 0.000 0.224 82 A C 1.952 179.568 177.584 0.054 0.000 1.169 82 A CA 2.382 54.479 52.037 0.100 0.000 0.674 82 A CB -0.865 18.231 19.000 0.160 0.000 0.812 82 A HN 0.744 nan 8.150 nan 0.000 0.481 83 Q N -2.572 117.260 119.800 0.053 0.000 2.324 83 Q HA 0.040 4.380 4.340 -0.000 0.000 0.207 83 Q C 0.089 176.153 176.000 0.108 0.000 0.928 83 Q CA -0.200 55.650 55.803 0.079 0.000 0.890 83 Q CB 0.023 28.825 28.738 0.107 0.000 1.001 83 Q HN 0.625 nan 8.270 nan 0.000 0.517 84 Y N 3.794 124.038 120.300 -0.093 0.000 2.805 84 Y HA -0.203 4.347 4.550 -0.000 0.000 0.386 84 Y C 0.707 176.557 175.900 -0.084 0.000 1.313 84 Y CA 0.297 58.351 58.100 -0.076 0.000 1.683 84 Y CB -0.033 38.270 38.460 -0.262 0.000 1.168 84 Y HN 0.016 nan 8.280 nan 0.000 0.514 85 K N 2.992 123.443 120.400 0.084 0.000 2.555 85 K HA -0.102 4.218 4.320 -0.000 0.000 0.193 85 K C 0.653 177.119 176.600 -0.223 0.000 1.032 85 K CA 0.837 57.091 56.287 -0.054 0.000 1.004 85 K CB 0.238 32.735 32.500 -0.006 0.000 0.804 85 K HN 0.538 nan 8.250 nan 0.000 0.496 86 D N 0.868 120.933 120.400 -0.558 0.000 2.347 86 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 86 D C 0.140 176.061 176.300 -0.631 0.000 0.976 86 D CA 0.514 54.056 54.000 -0.764 0.000 0.884 86 D CB 0.152 40.013 40.800 -1.566 0.000 0.915 86 D HN 0.151 nan 8.370 nan 0.000 0.526 87 I N 0.949 121.204 120.570 -0.525 0.000 2.297 87 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 87 I C 0.732 176.739 176.117 -0.183 0.000 1.033 87 I CA -0.452 60.655 61.300 -0.321 0.000 1.253 87 I CB 1.607 39.440 38.000 -0.278 0.000 1.396 87 I HN -0.287 nan 8.210 nan 0.000 0.476 88 D N 5.409 125.726 120.400 -0.138 0.000 2.123 88 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 88 D C 0.486 176.780 176.300 -0.010 0.000 0.976 88 D CA 1.522 55.478 54.000 -0.073 0.000 0.831 88 D CB 0.218 40.977 40.800 -0.069 0.000 0.974 88 D HN 0.574 nan 8.370 nan 0.000 0.469 89 M N -0.641 118.947 119.600 -0.019 0.000 2.322 89 M HA 0.426 4.906 4.480 -0.000 0.000 0.286 89 M C -1.881 174.394 176.300 -0.041 0.000 1.111 89 M CA -0.503 54.813 55.300 0.026 0.000 0.941 89 M CB 2.473 35.142 32.600 0.115 0.000 1.671 89 M HN -0.312 nan 8.290 nan 0.000 0.470 90 I N 3.798 124.371 120.570 0.005 0.000 2.385 90 I HA 0.615 4.785 4.170 -0.000 0.000 0.294 90 I C -0.740 175.403 176.117 0.045 0.000 0.988 90 I CA -1.055 60.264 61.300 0.032 0.000 1.265 90 I CB 2.005 40.076 38.000 0.119 0.000 1.388 90 I HN 0.577 nan 8.210 nan 0.000 0.480 91 V N 6.766 126.674 119.914 -0.009 0.000 2.448 91 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 91 V C -0.239 176.032 176.094 0.296 0.000 1.025 91 V CA -0.711 61.681 62.300 0.153 0.000 0.859 91 V CB 1.727 33.670 31.823 0.200 0.000 0.988 91 V HN 0.374 nan 8.190 nan 0.000 0.431 92 V N 3.696 123.777 119.914 0.278 0.000 2.326 92 V HA 0.507 4.627 4.120 -0.000 0.000 0.281 92 V C 0.163 176.393 176.094 0.227 0.000 1.015 92 V CA -0.097 62.322 62.300 0.198 0.000 0.823 92 V CB 1.409 33.287 31.823 0.091 0.000 1.009 92 V HN 0.874 nan 8.190 nan 0.000 0.436 93 S N 5.233 121.073 115.700 0.233 0.000 2.664 93 S HA 0.779 5.249 4.470 -0.000 0.000 0.262 93 S C -0.852 173.863 174.600 0.191 0.000 1.229 93 S CA -0.357 57.985 58.200 0.237 0.000 1.151 93 S CB 0.882 64.171 63.200 0.148 0.000 1.054 93 S HN 1.176 nan 8.310 nan 0.000 0.483 94 V N 1.567 121.607 119.914 0.210 0.000 3.167 94 V HA 0.597 4.717 4.120 -0.000 0.000 0.293 94 V C -0.794 175.284 176.094 -0.027 0.000 1.379 94 V CA -1.554 60.804 62.300 0.096 0.000 1.019 94 V CB 1.220 33.096 31.823 0.090 0.000 1.115 94 V HN 0.701 nan 8.190 nan 0.000 0.442 95 K N 1.540 121.852 120.400 -0.147 0.000 2.547 95 K HA 0.004 4.324 4.320 -0.000 0.000 0.275 95 K C 1.212 177.493 176.600 -0.530 0.000 1.001 95 K CA 0.767 56.848 56.287 -0.343 0.000 1.111 95 K CB 0.636 32.877 32.500 -0.430 0.000 0.832 95 K HN 0.693 nan 8.250 nan 0.000 0.485 96 V N 3.884 123.348 119.914 -0.749 0.000 2.568 96 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 96 V C -1.122 174.781 176.094 -0.318 0.000 1.072 96 V CA 1.508 63.289 62.300 -0.864 0.000 1.084 96 V CB -1.042 30.443 31.823 -0.564 0.000 0.676 96 V HN 0.735 nan 8.190 nan 0.000 0.469 97 P HA -0.014 nan 4.420 nan 0.000 0.231 97 P C 1.339 178.586 177.300 -0.089 0.000 1.168 97 P CA 1.022 64.011 63.100 -0.184 0.000 0.779 97 P CB 0.145 31.684 31.700 -0.267 0.000 0.844 98 E N -2.548 117.595 120.200 -0.095 0.000 2.498 98 E HA 0.021 4.371 4.350 -0.000 0.000 0.203 98 E C 1.377 178.026 176.600 0.082 0.000 1.013 98 E CA -0.134 56.254 56.400 -0.020 0.000 0.927 98 E CB -0.133 29.536 29.700 -0.051 0.000 1.012 98 E HN 0.392 nan 8.360 nan 0.000 0.482 99 H N -1.031 118.012 119.070 -0.045 0.000 2.321 99 H HA -0.183 4.372 4.556 -0.000 0.000 0.300 99 H C 1.710 177.053 175.328 0.025 0.000 1.087 99 H CA 1.351 57.381 56.048 -0.031 0.000 1.319 99 H CB 0.198 29.921 29.762 -0.065 0.000 1.379 99 H HN 0.229 nan 8.280 nan 0.000 0.501 100 Y N 2.227 122.550 120.300 0.039 0.000 2.114 100 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 100 Y C 2.335 178.227 175.900 -0.013 0.000 1.143 100 Y CA 1.944 60.036 58.100 -0.014 0.000 1.135 100 Y CB -0.238 38.208 38.460 -0.023 0.000 0.980 100 Y HN 0.331 nan 8.280 nan 0.000 0.499 101 E N -0.628 119.538 120.200 -0.057 0.000 2.033 101 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 101 E C 2.182 178.699 176.600 -0.138 0.000 1.011 101 E CA 2.058 58.358 56.400 -0.167 0.000 0.815 101 E CB -1.031 28.630 29.700 -0.066 0.000 0.755 101 E HN 0.313 nan 8.360 nan 0.000 0.451 102 V N 1.601 121.468 119.914 -0.079 0.000 2.317 102 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 102 V C 2.418 178.466 176.094 -0.077 0.000 1.065 102 V CA 1.754 64.000 62.300 -0.089 0.000 1.049 102 V CB -0.484 31.301 31.823 -0.063 0.000 0.651 102 V HN 0.182 nan 8.190 nan 0.000 0.450 103 V N -0.556 119.322 119.914 -0.060 0.000 2.302 103 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 103 V C 2.358 178.435 176.094 -0.030 0.000 1.036 103 V CA 2.142 64.427 62.300 -0.026 0.000 1.020 103 V CB -0.647 31.161 31.823 -0.026 0.000 0.657 103 V HN 0.521 nan 8.190 nan 0.000 0.453 104 K N 0.706 121.047 120.400 -0.099 0.000 2.015 104 K HA -0.304 4.016 4.320 -0.000 0.000 0.220 104 K C 1.977 178.521 176.600 -0.092 0.000 1.055 104 K CA 2.624 58.828 56.287 -0.138 0.000 0.951 104 K CB -0.465 31.839 32.500 -0.327 0.000 0.725 104 K HN 0.593 nan 8.250 nan 0.000 0.449 105 N N 0.399 119.063 118.700 -0.060 0.000 2.018 105 N HA -0.223 4.517 4.740 -0.000 0.000 0.196 105 N C 2.097 177.702 175.510 0.157 0.000 1.043 105 N CA 1.809 54.916 53.050 0.095 0.000 0.856 105 N CB -0.382 38.215 38.487 0.183 0.000 1.042 105 N HN 0.183 nan 8.380 nan 0.000 0.423 106 I N 1.800 122.425 120.570 0.092 0.000 2.103 106 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 106 I C 2.320 178.473 176.117 0.059 0.000 1.036 106 I CA 1.400 62.755 61.300 0.092 0.000 1.300 106 I CB -0.507 37.530 38.000 0.061 0.000 1.010 106 I HN 0.192 nan 8.210 nan 0.000 0.406 107 L N 0.286 121.517 121.223 0.013 0.000 1.997 107 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 107 L C 2.655 179.483 176.870 -0.071 0.000 1.074 107 L CA 2.286 57.115 54.840 -0.018 0.000 0.763 107 L CB -1.063 40.984 42.059 -0.019 0.000 0.890 107 L HN 0.458 nan 8.230 nan 0.000 0.434 108 E N -0.925 119.174 120.200 -0.168 0.000 2.208 108 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 108 E C 1.541 177.951 176.600 -0.316 0.000 0.988 108 E CA 1.064 57.295 56.400 -0.280 0.000 0.828 108 E CB -0.361 29.088 29.700 -0.417 0.000 0.763 108 E HN 0.628 nan 8.360 nan 0.000 0.478 109 H N 0.333 119.399 119.070 -0.006 0.000 2.539 109 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 109 H C 1.082 176.418 175.328 0.012 0.000 0.982 109 H CA 0.802 56.854 56.048 0.007 0.000 1.146 109 H CB 0.512 30.281 29.762 0.012 0.000 1.382 109 H HN 0.240 nan 8.280 nan 0.000 0.577 110 S N -1.730 114.012 115.700 0.071 0.000 2.666 110 S HA 0.031 4.501 4.470 -0.000 0.000 0.239 110 S C 1.648 176.255 174.600 0.012 0.000 1.031 110 S CA -0.047 58.179 58.200 0.044 0.000 1.015 110 S CB 0.366 63.587 63.200 0.035 0.000 0.981 110 S HN 0.185 nan 8.310 nan 0.000 0.547 111 S N 2.449 118.148 115.700 -0.002 0.000 2.423 111 S HA -0.284 4.186 4.470 -0.000 0.000 0.238 111 S C 1.823 176.419 174.600 -0.006 0.000 1.028 111 S CA 1.720 59.912 58.200 -0.014 0.000 1.000 111 S CB -0.478 62.706 63.200 -0.026 0.000 0.797 111 S HN 0.713 nan 8.310 nan 0.000 0.487 112 Q N 1.384 121.188 119.800 0.007 0.000 2.123 112 Q HA 0.017 4.357 4.340 -0.000 0.000 0.196 112 Q C 0.628 176.631 176.000 0.006 0.000 0.958 112 Q CA 0.304 56.113 55.803 0.011 0.000 0.841 112 Q CB 0.003 28.756 28.738 0.025 0.000 0.915 112 Q HN 0.451 nan 8.270 nan 0.000 0.455 113 N N 0.489 119.193 118.700 0.007 0.000 2.483 113 N HA -0.029 4.711 4.740 -0.000 0.000 0.264 113 N C -0.150 175.346 175.510 -0.023 0.000 1.197 113 N CA 0.403 53.449 53.050 -0.006 0.000 0.927 113 N CB 1.014 39.496 38.487 -0.008 0.000 1.065 113 N HN 0.246 nan 8.380 nan 0.000 0.461 114 L N 2.832 124.037 121.223 -0.030 0.000 2.817 114 L HA 0.311 4.651 4.340 -0.000 0.000 0.248 114 L C 0.944 177.783 176.870 -0.053 0.000 1.133 114 L CA -0.003 54.815 54.840 -0.038 0.000 0.935 114 L CB 0.118 42.161 42.059 -0.028 0.000 1.266 114 L HN 0.484 nan 8.230 nan 0.000 0.535 115 N N -0.100 118.563 118.700 -0.061 0.000 2.409 115 N HA 0.052 4.792 4.740 -0.000 0.000 0.174 115 N C 0.652 176.111 175.510 -0.085 0.000 1.037 115 N CA 0.028 53.036 53.050 -0.070 0.000 0.898 115 N CB -0.036 38.400 38.487 -0.085 0.000 1.010 115 N HN 0.107 nan 8.380 nan 0.000 0.445 116 L N 1.119 122.293 121.223 -0.082 0.000 2.660 116 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 116 L C 1.058 177.862 176.870 -0.111 0.000 1.194 116 L CA 0.528 55.321 54.840 -0.078 0.000 0.945 116 L CB 0.517 42.541 42.059 -0.057 0.000 1.212 116 L HN -0.053 nan 8.230 nan 0.000 0.490 117 R N 2.930 123.333 120.500 -0.162 0.000 2.492 117 R HA 0.334 4.674 4.340 -0.000 0.000 0.219 117 R C -0.926 175.026 176.300 -0.579 0.000 0.886 117 R CA 0.007 55.875 56.100 -0.386 0.000 1.003 117 R CB 0.479 30.486 30.300 -0.488 0.000 1.345 117 R HN 0.719 nan 8.270 nan 0.000 0.631 118 Y N -0.409 119.849 120.300 -0.071 0.000 2.406 118 Y HA 0.488 5.038 4.550 -0.000 0.000 0.340 118 Y C -1.135 174.726 175.900 -0.066 0.000 0.975 118 Y CA -1.241 56.810 58.100 -0.081 0.000 1.056 118 Y CB 1.803 40.192 38.460 -0.119 0.000 1.210 118 Y HN -0.191 nan 8.280 nan 0.000 0.448 119 L N 4.199 125.472 121.223 0.084 0.000 2.319 119 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 119 L C -1.586 175.384 176.870 0.167 0.000 1.005 119 L CA -0.632 54.264 54.840 0.094 0.000 0.828 119 L CB 0.730 42.812 42.059 0.038 0.000 1.227 119 L HN 0.700 nan 8.230 nan 0.000 0.415 120 Y N 4.538 124.871 120.300 0.055 0.000 2.429 120 Y HA 0.800 5.350 4.550 -0.000 0.000 0.342 120 Y C -1.048 174.957 175.900 0.174 0.000 1.004 120 Y CA -0.489 57.657 58.100 0.076 0.000 1.075 120 Y CB 1.669 40.086 38.460 -0.071 0.000 1.214 120 Y HN 0.380 nan 8.280 nan 0.000 0.455 121 V N 4.197 124.160 119.914 0.082 0.000 3.181 121 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 121 V C -1.172 174.910 176.094 -0.020 0.000 1.214 121 V CA -1.184 61.140 62.300 0.041 0.000 1.053 121 V CB 2.423 34.188 31.823 -0.097 0.000 1.069 121 V HN 0.794 nan 8.190 nan 0.000 0.441 122 E N 0.371 120.619 120.200 0.080 0.000 2.249 122 E HA 0.272 4.622 4.350 -0.000 0.000 0.263 122 E C -1.210 175.549 176.600 0.264 0.000 0.950 122 E CA -0.659 55.881 56.400 0.232 0.000 0.827 122 E CB 2.159 32.086 29.700 0.379 0.000 1.220 122 E HN 0.702 nan 8.360 nan 0.000 0.411 123 W N 1.573 122.961 121.300 0.146 0.000 2.251 123 W HA 0.289 4.949 4.660 -0.000 0.000 0.327 123 W C -0.600 176.028 176.519 0.182 0.000 1.361 123 W CA -0.389 57.006 57.345 0.083 0.000 1.234 123 W CB 0.584 29.987 29.460 -0.094 0.000 1.212 123 W HN 0.498 nan 8.180 nan 0.000 0.557 124 A N 6.023 128.334 122.820 -0.848 0.000 2.327 124 A HA 0.172 4.492 4.320 -0.000 0.000 0.283 124 A C 0.618 177.920 177.584 -0.469 0.000 1.127 124 A CA -0.559 50.465 52.037 -1.688 0.000 0.810 124 A CB 1.216 19.336 19.000 -1.467 0.000 1.066 124 A HN 0.904 nan 8.150 nan 0.000 0.492 125 L N 2.485 123.491 121.223 -0.361 0.000 1.991 125 L HA -0.054 4.286 4.340 -0.000 0.000 0.221 125 L C 1.174 177.902 176.870 -0.238 0.000 1.079 125 L CA 2.936 57.565 54.840 -0.351 0.000 0.778 125 L CB -0.315 41.430 42.059 -0.523 0.000 0.893 125 L HN 0.896 nan 8.230 nan 0.000 0.437 126 A N -2.914 119.801 122.820 -0.175 0.000 2.475 126 A HA 0.757 5.077 4.320 -0.000 0.000 0.281 126 A C 0.365 177.977 177.584 0.048 0.000 1.263 126 A CA -0.145 51.877 52.037 -0.025 0.000 0.776 126 A CB 0.700 19.615 19.000 -0.143 0.000 1.347 126 A HN 0.295 nan 8.150 nan 0.000 0.443 127 A N -0.503 122.315 122.820 -0.003 0.000 2.348 127 A HA 0.558 4.878 4.320 -0.000 0.000 0.224 127 A C 0.679 178.222 177.584 -0.069 0.000 1.227 127 A CA 0.991 52.993 52.037 -0.060 0.000 0.885 127 A CB -0.566 18.374 19.000 -0.099 0.000 0.933 127 A HN 2.004 nan 8.150 nan 0.000 0.506 128 S N -1.885 113.797 115.700 -0.030 0.000 2.533 128 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 128 S C 0.615 175.235 174.600 0.033 0.000 1.143 128 S CA 0.161 58.326 58.200 -0.058 0.000 0.891 128 S CB 1.074 64.192 63.200 -0.137 0.000 1.105 128 S HN 0.824 nan 8.310 nan 0.000 0.468 129 V N 3.435 123.416 119.914 0.112 0.000 2.220 129 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 129 V C 2.297 178.381 176.094 -0.015 0.000 1.056 129 V CA 3.211 65.620 62.300 0.181 0.000 1.016 129 V CB -1.306 30.610 31.823 0.155 0.000 0.639 129 V HN 1.054 nan 8.190 nan 0.000 0.446 130 Q N -0.155 119.616 119.800 -0.048 0.000 2.045 130 Q HA -0.371 3.969 4.340 -0.000 0.000 0.215 130 Q C 2.295 178.182 176.000 -0.188 0.000 1.026 130 Q CA 3.037 58.782 55.803 -0.097 0.000 0.885 130 Q CB -0.717 27.954 28.738 -0.111 0.000 0.984 130 Q HN 0.771 nan 8.270 nan 0.000 0.414 131 Q N -0.581 119.031 119.800 -0.314 0.000 2.029 131 Q HA -0.289 4.051 4.340 -0.000 0.000 0.209 131 Q C 2.149 177.978 176.000 -0.285 0.000 0.999 131 Q CA 1.762 57.200 55.803 -0.609 0.000 0.857 131 Q CB -0.354 28.058 28.738 -0.542 0.000 0.926 131 Q HN 0.507 nan 8.270 nan 0.000 0.415 132 A N 0.582 123.267 122.820 -0.226 0.000 1.865 132 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 132 A C 1.860 179.386 177.584 -0.097 0.000 1.191 132 A CA 1.882 53.759 52.037 -0.267 0.000 0.623 132 A CB -0.817 17.754 19.000 -0.716 0.000 0.826 132 A HN 0.421 nan 8.150 nan 0.000 0.444 133 E N -0.187 119.977 120.200 -0.060 0.000 2.095 133 E HA -0.281 4.069 4.350 -0.000 0.000 0.212 133 E C 1.938 178.594 176.600 0.093 0.000 1.044 133 E CA 2.110 58.542 56.400 0.052 0.000 0.857 133 E CB -0.317 29.399 29.700 0.027 0.000 0.764 133 E HN 0.723 nan 8.360 nan 0.000 0.462 134 E N -0.251 119.983 120.200 0.056 0.000 2.021 134 E HA -0.242 4.107 4.350 -0.000 0.000 0.200 134 E C 2.228 178.923 176.600 0.159 0.000 1.015 134 E CA 1.880 58.345 56.400 0.108 0.000 0.824 134 E CB -0.345 29.462 29.700 0.179 0.000 0.762 134 E HN 0.294 nan 8.360 nan 0.000 0.454 135 L N 0.145 121.491 121.223 0.206 0.000 2.064 135 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 135 L C 2.707 179.752 176.870 0.291 0.000 1.077 135 L CA 1.708 56.675 54.840 0.211 0.000 0.766 135 L CB -1.024 41.130 42.059 0.158 0.000 0.890 135 L HN 0.361 nan 8.230 nan 0.000 0.435 136 Y N 1.749 122.113 120.300 0.107 0.000 2.070 136 Y HA -0.296 4.254 4.550 -0.000 0.000 0.279 136 Y C 3.061 179.012 175.900 0.085 0.000 1.134 136 Y CA 1.189 59.373 58.100 0.139 0.000 1.113 136 Y CB -0.980 37.528 38.460 0.081 0.000 0.981 136 Y HN 0.338 nan 8.280 nan 0.000 0.487 137 S N 0.456 116.117 115.700 -0.065 0.000 2.399 137 S HA -0.311 4.159 4.470 -0.000 0.000 0.235 137 S C 2.128 176.662 174.600 -0.110 0.000 1.063 137 S CA 2.113 60.195 58.200 -0.196 0.000 1.070 137 S CB -1.384 61.772 63.200 -0.073 0.000 0.904 137 S HN 0.535 nan 8.310 nan 0.000 0.456 138 I N 2.751 123.324 120.570 0.005 0.000 2.072 138 I HA -0.218 3.952 4.170 -0.000 0.000 0.235 138 I C 3.091 179.225 176.117 0.028 0.000 1.058 138 I CA 1.510 62.822 61.300 0.020 0.000 1.320 138 I CB -1.222 36.810 38.000 0.055 0.000 1.047 138 I HN 0.578 nan 8.210 nan 0.000 0.397 139 S N 0.854 116.622 115.700 0.113 0.000 2.408 139 S HA -0.419 4.051 4.470 -0.000 0.000 0.241 139 S C 1.925 176.538 174.600 0.022 0.000 1.080 139 S CA 2.197 60.447 58.200 0.084 0.000 1.109 139 S CB -1.100 62.221 63.200 0.202 0.000 0.966 139 S HN 0.489 nan 8.310 nan 0.000 0.449 140 Q N 0.506 120.303 119.800 -0.005 0.000 2.142 140 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 140 Q C 2.486 178.459 176.000 -0.044 0.000 1.004 140 Q CA 2.152 57.918 55.803 -0.061 0.000 0.883 140 Q CB -0.276 28.343 28.738 -0.199 0.000 0.939 140 Q HN 0.650 nan 8.270 nan 0.000 0.413 141 Q N 0.106 119.879 119.800 -0.044 0.000 2.170 141 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 141 Q C 0.359 176.340 176.000 -0.030 0.000 0.976 141 Q CA 1.038 56.819 55.803 -0.037 0.000 0.858 141 Q CB -0.112 28.604 28.738 -0.036 0.000 0.907 141 Q HN 0.294 nan 8.270 nan 0.000 0.433 142 R N 1.088 121.570 120.500 -0.031 0.000 4.164 142 R HA 0.393 4.733 4.340 -0.000 0.000 0.195 142 R C 1.100 177.381 176.300 -0.032 0.000 1.712 142 R CA 0.373 56.452 56.100 -0.035 0.000 1.457 142 R CB -0.964 29.310 30.300 -0.042 0.000 1.387 142 R HN 0.114 nan 8.270 nan 0.000 0.785 143 A N 2.000 124.806 122.820 -0.023 0.000 1.997 143 A HA -0.339 3.981 4.320 -0.000 0.000 0.226 143 A C 1.573 179.149 177.584 -0.013 0.000 1.327 143 A CA 2.214 54.244 52.037 -0.012 0.000 0.693 143 A CB -0.341 18.652 19.000 -0.011 0.000 0.832 143 A HN 0.454 nan 8.150 nan 0.000 0.497 144 N N -1.395 117.286 118.700 -0.031 0.000 2.461 144 N HA 0.122 4.862 4.740 -0.000 0.000 0.188 144 N C -0.141 175.319 175.510 -0.082 0.000 1.134 144 N CA 0.251 53.272 53.050 -0.048 0.000 0.878 144 N CB -0.129 38.324 38.487 -0.057 0.000 0.972 144 N HN 0.453 nan 8.380 nan 0.000 0.456 145 L N 1.323 122.502 121.223 -0.073 0.000 2.264 145 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 145 L C -0.431 176.384 176.870 -0.092 0.000 1.039 145 L CA -0.599 54.178 54.840 -0.106 0.000 0.829 145 L CB 0.988 42.986 42.059 -0.100 0.000 1.211 145 L HN -0.129 nan 8.230 nan 0.000 0.427 146 Q N 2.665 122.414 119.800 -0.085 0.000 2.267 146 Q HA 0.495 4.835 4.340 -0.000 0.000 0.255 146 Q C -0.553 175.408 176.000 -0.065 0.000 0.923 146 Q CA -0.098 55.712 55.803 0.011 0.000 0.925 146 Q CB 1.077 29.921 28.738 0.177 0.000 1.195 146 Q HN 0.757 nan 8.270 nan 0.000 0.417 147 T N 1.461 115.888 114.554 -0.212 0.000 2.929 147 T HA 0.777 5.127 4.350 -0.000 0.000 0.284 147 T C 0.051 174.635 174.700 -0.193 0.000 1.014 147 T CA -0.775 60.960 62.100 -0.609 0.000 1.051 147 T CB 0.795 68.729 68.868 -1.556 0.000 1.028 147 T HN 0.532 nan 8.240 nan 0.000 0.485 148 I N 2.000 122.572 120.570 0.003 0.000 2.531 148 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 148 I C -1.004 175.139 176.117 0.043 0.000 1.083 148 I CA -0.926 60.407 61.300 0.055 0.000 1.071 148 I CB 1.705 39.586 38.000 -0.199 0.000 1.210 148 I HN 0.564 nan 8.210 nan 0.000 0.450 149 I N 5.519 126.174 120.570 0.142 0.000 2.474 149 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 149 I C 0.344 176.420 176.117 -0.068 0.000 1.048 149 I CA 0.195 61.519 61.300 0.040 0.000 1.383 149 I CB 1.218 39.282 38.000 0.108 0.000 1.412 149 I HN 0.692 nan 8.210 nan 0.000 0.531 150 C N 8.518 127.800 119.300 -0.029 0.000 2.400 150 C HA 0.365 4.825 4.460 -0.000 0.000 0.457 150 C C 0.451 175.568 174.990 0.212 0.000 1.020 150 C CA -0.629 58.425 59.018 0.059 0.000 1.258 150 C CB -2.224 25.623 27.740 0.177 0.000 1.532 150 C HN 0.614 nan 8.230 nan 0.000 0.537 151 L N 5.871 127.150 121.223 0.094 0.000 2.783 151 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 151 L C 2.246 179.172 176.870 0.094 0.000 1.260 151 L CA -0.005 54.868 54.840 0.055 0.000 1.184 151 L CB 0.154 42.120 42.059 -0.155 0.000 1.472 151 L HN 0.650 nan 8.230 nan 0.000 0.426 152 Q N -0.102 119.816 119.800 0.198 0.000 2.325 152 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 152 Q C 1.729 177.827 176.000 0.162 0.000 0.988 152 Q CA 1.711 57.628 55.803 0.191 0.000 0.887 152 Q CB -0.680 28.202 28.738 0.240 0.000 0.915 152 Q HN 0.592 nan 8.270 nan 0.000 0.440 153 G N 2.324 111.224 108.800 0.166 0.000 2.599 153 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 153 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 153 G C 1.540 176.501 174.900 0.102 0.000 1.193 153 G CA 1.585 46.771 45.100 0.143 0.000 0.778 153 G HN 0.524 nan 8.290 nan 0.000 0.589 154 R N 0.341 120.825 120.500 -0.026 0.000 2.185 154 R HA -0.080 4.260 4.340 -0.000 0.000 0.247 154 R C 1.777 178.112 176.300 0.058 0.000 1.159 154 R CA 1.360 57.384 56.100 -0.127 0.000 0.988 154 R CB -0.183 29.773 30.300 -0.573 0.000 0.871 154 R HN 0.294 nan 8.270 nan 0.000 0.458 155 K N 0.748 121.208 120.400 0.102 0.000 2.410 155 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 155 K C 0.378 177.072 176.600 0.156 0.000 1.023 155 K CA 0.008 56.379 56.287 0.140 0.000 1.149 155 K CB 0.925 33.515 32.500 0.150 0.000 0.859 155 K HN -0.038 nan 8.250 nan 0.000 0.514 156 S N 2.567 118.377 115.700 0.183 0.000 2.498 156 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 156 S C -1.700 172.944 174.600 0.074 0.000 1.265 156 S CA -1.284 57.042 58.200 0.210 0.000 1.071 156 S CB 0.916 64.303 63.200 0.312 0.000 0.894 156 S HN -0.088 nan 8.310 nan 0.000 0.491 157 P HA -0.200 nan 4.420 nan 0.000 0.219 157 P C 0.512 177.772 177.300 -0.066 0.000 1.158 157 P CA 1.837 64.802 63.100 -0.226 0.000 0.895 157 P CB -0.141 31.187 31.700 -0.620 0.000 0.792 158 Y N -2.001 118.497 120.300 0.331 0.000 2.483 158 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 158 Y C 2.202 178.209 175.900 0.180 0.000 1.143 158 Y CA 0.147 58.438 58.100 0.319 0.000 1.289 158 Y CB -0.798 37.811 38.460 0.248 0.000 0.983 158 Y HN -0.000 nan 8.280 nan 0.000 0.556 159 I N -1.222 119.499 120.570 0.251 0.000 2.405 159 I HA -0.149 4.021 4.170 -0.000 0.000 0.236 159 I C 2.304 178.470 176.117 0.081 0.000 1.071 159 I CA 0.680 62.085 61.300 0.175 0.000 1.398 159 I CB -1.304 36.819 38.000 0.204 0.000 1.162 159 I HN 0.012 nan 8.210 nan 0.000 0.432 160 V N 1.742 121.705 119.914 0.083 0.000 2.277 160 V HA -0.344 3.776 4.120 -0.000 0.000 0.255 160 V C 2.747 178.836 176.094 -0.008 0.000 1.074 160 V CA 2.416 64.745 62.300 0.048 0.000 1.058 160 V CB -1.096 30.778 31.823 0.085 0.000 0.656 160 V HN 0.372 nan 8.190 nan 0.000 0.449 161 R N 0.686 121.128 120.500 -0.097 0.000 2.091 161 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 161 R C 2.153 178.353 176.300 -0.168 0.000 1.136 161 R CA 1.957 57.903 56.100 -0.256 0.000 0.959 161 R CB -0.992 28.955 30.300 -0.587 0.000 0.856 161 R HN 0.516 nan 8.270 nan 0.000 0.437 162 A N 0.644 123.428 122.820 -0.059 0.000 1.835 162 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 162 A C 2.114 179.661 177.584 -0.062 0.000 1.199 162 A CA 1.759 53.781 52.037 -0.026 0.000 0.615 162 A CB -0.743 18.275 19.000 0.031 0.000 0.838 162 A HN 0.406 nan 8.150 nan 0.000 0.444 163 K N -0.344 120.013 120.400 -0.073 0.000 2.077 163 K HA -0.275 4.045 4.320 -0.000 0.000 0.213 163 K C 1.981 178.603 176.600 0.037 0.000 1.051 163 K CA 2.187 58.409 56.287 -0.109 0.000 0.929 163 K CB -0.211 32.116 32.500 -0.289 0.000 0.715 163 K HN 0.677 nan 8.250 nan 0.000 0.451 164 E N 0.329 120.572 120.200 0.072 0.000 2.047 164 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 164 E C 2.143 178.690 176.600 -0.088 0.000 0.987 164 E CA 1.078 57.496 56.400 0.030 0.000 0.799 164 E CB -0.048 29.614 29.700 -0.064 0.000 0.752 164 E HN 0.268 nan 8.360 nan 0.000 0.449 165 L N 0.560 121.688 121.223 -0.158 0.000 2.013 165 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 165 L C 2.409 179.202 176.870 -0.128 0.000 1.073 165 L CA 1.044 55.736 54.840 -0.246 0.000 0.753 165 L CB -0.384 41.461 42.059 -0.356 0.000 0.890 165 L HN 0.177 nan 8.230 nan 0.000 0.432 166 I N -0.402 120.126 120.570 -0.069 0.000 2.072 166 I HA -0.350 3.820 4.170 -0.000 0.000 0.235 166 I C 2.798 178.889 176.117 -0.044 0.000 1.058 166 I CA 1.745 63.023 61.300 -0.037 0.000 1.320 166 I CB -0.402 37.565 38.000 -0.054 0.000 1.047 166 I HN 0.357 nan 8.210 nan 0.000 0.397 167 S N 0.393 116.069 115.700 -0.041 0.000 2.393 167 S HA -0.318 4.152 4.470 -0.000 0.000 0.234 167 S C 1.219 175.794 174.600 -0.042 0.000 1.064 167 S CA 1.651 59.834 58.200 -0.028 0.000 1.088 167 S CB -1.046 62.170 63.200 0.028 0.000 0.939 167 S HN 0.501 nan 8.310 nan 0.000 0.448 168 E N 2.113 122.279 120.200 -0.057 0.000 2.148 168 E HA 0.417 4.767 4.350 -0.000 0.000 0.308 168 E C 0.757 177.328 176.600 -0.049 0.000 1.278 168 E CA 0.037 56.399 56.400 -0.063 0.000 1.368 168 E CB -0.619 29.028 29.700 -0.088 0.000 1.229 168 E HN 0.638 nan 8.360 nan 0.000 0.494 169 G N 1.235 110.014 108.800 -0.036 0.000 2.270 169 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.270 169 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.270 169 G C 0.790 175.689 174.900 -0.002 0.000 0.795 169 G CA 0.246 45.334 45.100 -0.022 0.000 1.025 169 G HN 0.588 nan 8.290 nan 0.000 0.457 170 C N -0.823 118.486 119.300 0.015 0.000 2.514 170 C HA 0.251 4.710 4.460 -0.000 0.000 0.271 170 C C 1.991 177.083 174.990 0.170 0.000 1.399 170 C CA 0.747 59.820 59.018 0.092 0.000 1.765 170 C CB -0.772 26.995 27.740 0.044 0.000 1.893 170 C HN 0.888 nan 8.230 nan 0.000 0.531 171 I N -2.179 118.455 120.570 0.107 0.000 3.813 171 I HA 0.550 4.720 4.170 -0.000 0.000 0.323 171 I C 0.823 176.939 176.117 -0.001 0.000 1.536 171 I CA 0.322 61.662 61.300 0.067 0.000 1.083 171 I CB -0.536 37.529 38.000 0.108 0.000 1.265 171 I HN 0.182 nan 8.210 nan 0.000 0.507 172 G N 1.568 110.363 108.800 -0.010 0.000 2.601 172 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 172 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 172 G C -0.638 174.241 174.900 -0.035 0.000 1.289 172 G CA 0.296 45.379 45.100 -0.030 0.000 0.920 172 G HN 0.504 nan 8.290 nan 0.000 0.571 173 D N 0.097 120.470 120.400 -0.045 0.000 2.354 173 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 173 D C 1.142 177.408 176.300 -0.056 0.000 1.138 173 D CA -0.064 53.908 54.000 -0.047 0.000 0.958 173 D CB 0.865 41.639 40.800 -0.042 0.000 1.144 173 D HN 0.469 nan 8.370 nan 0.000 0.458 174 I N 0.823 121.363 120.570 -0.051 0.000 2.834 174 I HA 0.102 4.272 4.170 -0.000 0.000 0.305 174 I C 1.430 177.521 176.117 -0.044 0.000 1.008 174 I CA -0.463 60.810 61.300 -0.044 0.000 1.273 174 I CB 0.986 38.966 38.000 -0.033 0.000 1.432 174 I HN 0.403 nan 8.210 nan 0.000 0.557 175 N N 1.063 119.743 118.700 -0.033 0.000 3.419 175 N HA 0.023 4.763 4.740 -0.000 0.000 0.224 175 N C 0.122 175.663 175.510 0.052 0.000 1.114 175 N CA 0.178 53.222 53.050 -0.010 0.000 1.144 175 N CB 1.205 39.660 38.487 -0.053 0.000 1.459 175 N HN 0.593 nan 8.380 nan 0.000 0.632 176 S N -0.129 115.638 115.700 0.111 0.000 2.638 176 S HA 0.732 5.202 4.470 -0.000 0.000 0.302 176 S C -0.933 173.737 174.600 0.118 0.000 1.096 176 S CA -0.712 57.556 58.200 0.113 0.000 0.953 176 S CB 1.061 64.336 63.200 0.125 0.000 1.107 176 S HN 0.234 nan 8.310 nan 0.000 0.503 177 I N 1.805 122.438 120.570 0.105 0.000 2.608 177 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 177 I C -1.163 175.018 176.117 0.106 0.000 1.049 177 I CA -0.670 60.694 61.300 0.107 0.000 1.063 177 I CB 2.322 40.392 38.000 0.116 0.000 1.248 177 I HN 0.607 nan 8.210 nan 0.000 0.424 178 E N 5.470 125.726 120.200 0.093 0.000 2.290 178 E HA 0.689 5.039 4.350 -0.000 0.000 0.274 178 E C -1.454 175.189 176.600 0.071 0.000 0.889 178 E CA -0.362 56.085 56.400 0.078 0.000 0.760 178 E CB 3.053 32.781 29.700 0.046 0.000 1.206 178 E HN 0.354 nan 8.360 nan 0.000 0.419 179 I N 0.678 121.293 120.570 0.075 0.000 2.828 179 I HA 0.610 4.780 4.170 -0.000 0.000 0.302 179 I C -0.519 175.576 176.117 -0.037 0.000 1.101 179 I CA -0.699 60.621 61.300 0.035 0.000 1.031 179 I CB 2.427 40.484 38.000 0.095 0.000 1.231 179 I HN 0.288 nan 8.210 nan 0.000 0.427 180 S N 0.919 116.536 115.700 -0.139 0.000 2.549 180 S HA 0.929 5.399 4.470 -0.000 0.000 0.280 180 S C -0.644 173.648 174.600 -0.514 0.000 1.109 180 S CA -0.526 57.520 58.200 -0.256 0.000 0.905 180 S CB 2.104 65.213 63.200 -0.151 0.000 1.081 180 S HN 0.959 nan 8.310 nan 0.000 0.477 181 G N 1.669 109.999 108.800 -0.783 0.000 2.649 181 G HA2 0.623 4.583 3.960 -0.000 0.000 0.290 181 G HA3 0.623 4.583 3.960 -0.000 0.000 0.290 181 G C -1.973 172.616 174.900 -0.520 0.000 1.426 181 G CA -0.587 43.861 45.100 -1.085 0.000 0.794 181 G HN 0.586 nan 8.290 nan 0.000 0.483 182 N N -1.981 116.572 118.700 -0.246 0.000 2.264 182 N HA 0.564 5.304 4.740 -0.000 0.000 0.288 182 N C 0.838 176.291 175.510 -0.096 0.000 1.094 182 N CA 0.196 53.192 53.050 -0.090 0.000 0.817 182 N CB 2.222 40.631 38.487 -0.130 0.000 1.604 182 N HN 0.624 nan 8.380 nan 0.000 0.473 183 G N 0.016 108.773 108.800 -0.073 0.000 2.662 183 G HA2 0.335 4.295 3.960 -0.000 0.000 0.212 183 G HA3 0.335 4.295 3.960 -0.000 0.000 0.212 183 G C 0.969 175.513 174.900 -0.592 0.000 1.141 183 G CA 0.616 45.582 45.100 -0.224 0.000 0.797 183 G HN 1.000 nan 8.290 nan 0.000 0.531 184 G N 0.095 108.699 108.800 -0.326 0.000 2.708 184 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.229 184 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.229 184 G C 1.206 175.992 174.900 -0.191 0.000 1.236 184 G CA 0.731 45.700 45.100 -0.219 0.000 0.749 184 G HN 0.584 nan 8.290 nan 0.000 0.515 185 W N 0.296 121.573 121.300 -0.038 0.000 3.239 185 W HA 0.631 5.291 4.660 -0.000 0.000 0.368 185 W C 0.482 176.877 176.519 -0.207 0.000 1.154 185 W CA -0.396 56.864 57.345 -0.142 0.000 1.860 185 W CB -0.686 28.665 29.460 -0.182 0.000 1.094 185 W HN 0.394 nan 8.180 nan 0.000 0.643 186 Y N 0.976 121.370 120.300 0.157 0.000 2.720 186 Y HA 0.403 4.953 4.550 -0.000 0.000 0.277 186 Y C 1.770 177.705 175.900 0.059 0.000 1.144 186 Y CA -0.299 57.881 58.100 0.133 0.000 1.221 186 Y CB -0.029 38.444 38.460 0.022 0.000 1.163 186 Y HN -0.163 nan 8.280 nan 0.000 0.537 187 G N -0.730 108.178 108.800 0.180 0.000 2.679 187 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.202 187 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.202 187 G C -0.150 174.786 174.900 0.059 0.000 1.566 187 G CA -0.070 45.118 45.100 0.147 0.000 1.074 187 G HN 0.356 nan 8.290 nan 0.000 0.564 188 Y N 0.089 120.489 120.300 0.167 0.000 2.507 188 Y HA 0.358 4.908 4.550 -0.000 0.000 0.254 188 Y C 0.357 176.400 175.900 0.240 0.000 1.171 188 Y CA 0.035 58.249 58.100 0.189 0.000 1.238 188 Y CB 0.659 39.240 38.460 0.203 0.000 1.148 188 Y HN 0.303 nan 8.280 nan 0.000 0.525 189 E N 0.516 120.893 120.200 0.295 0.000 2.290 189 E HA 0.384 4.734 4.350 -0.000 0.000 0.274 189 E C -1.001 175.712 176.600 0.188 0.000 0.889 189 E CA -0.899 55.652 56.400 0.250 0.000 0.760 189 E CB 2.406 32.241 29.700 0.224 0.000 1.206 189 E HN -0.004 nan 8.360 nan 0.000 0.419 190 R N 3.243 123.819 120.500 0.127 0.000 2.686 190 R HA 0.554 4.894 4.340 -0.000 0.000 0.283 190 R C -2.940 173.372 176.300 0.021 0.000 0.978 190 R CA -2.051 54.088 56.100 0.066 0.000 0.897 190 R CB 1.789 32.014 30.300 -0.125 0.000 1.192 190 R HN 0.243 nan 8.270 nan 0.000 0.457 191 P HA 0.187 nan 4.420 nan 0.000 0.284 191 P C 0.702 177.970 177.300 -0.054 0.000 1.258 191 P CA -0.722 62.373 63.100 -0.009 0.000 0.824 191 P CB 0.761 32.456 31.700 -0.008 0.000 1.038 192 M N 1.329 120.908 119.600 -0.036 0.000 2.088 192 M HA -0.213 4.267 4.480 -0.000 0.000 0.256 192 M C 1.894 178.155 176.300 -0.065 0.000 1.071 192 M CA 2.199 57.472 55.300 -0.046 0.000 1.097 192 M CB -1.371 31.213 32.600 -0.027 0.000 1.315 192 M HN 0.397 nan 8.290 nan 0.000 0.406 193 R N -0.174 120.286 120.500 -0.066 0.000 2.081 193 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 193 R C 0.668 176.899 176.300 -0.115 0.000 1.131 193 R CA 0.457 56.510 56.100 -0.079 0.000 0.960 193 R CB -0.457 29.799 30.300 -0.074 0.000 0.856 193 R HN 0.252 nan 8.270 nan 0.000 0.436 194 S N 1.416 117.026 115.700 -0.151 0.000 2.715 194 S HA -0.025 4.445 4.470 -0.000 0.000 0.318 194 S C -2.339 172.187 174.600 -0.122 0.000 1.242 194 S CA -0.583 57.498 58.200 -0.199 0.000 1.044 194 S CB 0.404 63.513 63.200 -0.151 0.000 0.760 194 S HN 0.015 nan 8.310 nan 0.000 0.501 195 P HA 0.117 nan 4.420 nan 0.000 0.271 195 P C 0.426 177.670 177.300 -0.093 0.000 1.233 195 P CA -0.170 62.804 63.100 -0.210 0.000 0.764 195 P CB 0.611 31.964 31.700 -0.578 0.000 0.825 196 E N 3.776 124.002 120.200 0.044 0.000 2.086 196 E HA -0.337 4.013 4.350 -0.000 0.000 0.205 196 E C 1.669 178.389 176.600 0.201 0.000 1.027 196 E CA 2.002 58.487 56.400 0.141 0.000 0.830 196 E CB -1.720 28.023 29.700 0.072 0.000 0.751 196 E HN 0.646 nan 8.360 nan 0.000 0.456 197 Y N 1.019 121.367 120.300 0.079 0.000 2.228 197 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 197 Y C 1.831 177.726 175.900 -0.007 0.000 1.178 197 Y CA 0.940 59.055 58.100 0.026 0.000 1.202 197 Y CB -0.670 37.773 38.460 -0.027 0.000 0.974 197 Y HN -0.010 nan 8.280 nan 0.000 0.527 198 L N 0.049 120.814 121.223 -0.763 0.000 2.021 198 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 198 L C 2.066 178.716 176.870 -0.367 0.000 1.074 198 L CA 1.805 56.202 54.840 -0.737 0.000 0.760 198 L CB -1.503 39.764 42.059 -1.321 0.000 0.889 198 L HN 0.456 nan 8.230 nan 0.000 0.433 199 Y N -1.900 118.422 120.300 0.037 0.000 2.482 199 Y HA 0.150 4.700 4.550 -0.000 0.000 0.270 199 Y C 0.811 176.778 175.900 0.112 0.000 1.152 199 Y CA -1.117 57.074 58.100 0.151 0.000 1.292 199 Y CB -0.576 37.931 38.460 0.078 0.000 1.070 199 Y HN 0.128 nan 8.280 nan 0.000 0.528 200 D N 1.504 122.031 120.400 0.211 0.000 2.338 200 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 200 D C 1.334 177.697 176.300 0.105 0.000 1.237 200 D CA 0.012 54.099 54.000 0.146 0.000 0.883 200 D CB 0.468 41.349 40.800 0.135 0.000 1.087 200 D HN 0.352 nan 8.370 nan 0.000 0.485 201 I N 3.217 123.833 120.570 0.076 0.000 2.143 201 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 201 I C 1.390 177.502 176.117 -0.008 0.000 1.068 201 I CA 1.682 63.001 61.300 0.032 0.000 1.326 201 I CB 0.215 38.225 38.000 0.017 0.000 1.028 201 I HN 0.483 nan 8.210 nan 0.000 0.412 202 E N 0.392 120.587 120.200 -0.009 0.000 2.427 202 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 202 E C 2.090 178.666 176.600 -0.040 0.000 1.028 202 E CA 0.893 57.268 56.400 -0.041 0.000 0.864 202 E CB -0.015 29.665 29.700 -0.033 0.000 0.813 202 E HN 0.704 nan 8.360 nan 0.000 0.514 203 S N 0.211 115.914 115.700 0.005 0.000 2.412 203 S HA -0.276 4.194 4.470 -0.000 0.000 0.246 203 S C 1.952 176.532 174.600 -0.034 0.000 1.073 203 S CA 1.245 59.461 58.200 0.027 0.000 1.186 203 S CB -1.015 62.275 63.200 0.150 0.000 1.084 203 S HN 0.465 nan 8.310 nan 0.000 0.434 204 G N -0.445 108.325 108.800 -0.050 0.000 2.138 204 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.193 204 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.193 204 G C -0.227 174.633 174.900 -0.067 0.000 0.998 204 G CA -0.224 44.811 45.100 -0.107 0.000 0.668 204 G HN 1.159 nan 8.290 nan 0.000 0.516 205 V N 1.085 121.008 119.914 0.015 0.000 2.525 205 V HA 0.804 4.924 4.120 -0.000 0.000 0.299 205 V C -0.035 176.130 176.094 0.117 0.000 1.034 205 V CA -0.081 62.270 62.300 0.087 0.000 0.863 205 V CB 1.600 33.533 31.823 0.184 0.000 0.999 205 V HN 1.041 nan 8.190 nan 0.000 0.423 206 N N 3.236 122.006 118.700 0.117 0.000 3.395 206 N HA 0.309 5.049 4.740 -0.000 0.000 0.293 206 N C 0.043 175.491 175.510 -0.103 0.000 1.489 206 N CA -0.874 52.157 53.050 -0.033 0.000 0.871 206 N CB 0.435 38.838 38.487 -0.140 0.000 1.649 206 N HN 0.184 nan 8.380 nan 0.000 0.501 207 L N 0.238 121.186 121.223 -0.458 0.000 1.963 207 L HA 0.023 4.363 4.340 -0.000 0.000 0.220 207 L C 1.807 178.484 176.870 -0.322 0.000 1.076 207 L CA 1.730 56.323 54.840 -0.411 0.000 0.772 207 L CB -1.439 40.287 42.059 -0.555 0.000 0.892 207 L HN 0.765 nan 8.230 nan 0.000 0.435 208 I N -0.765 119.629 120.570 -0.293 0.000 2.036 208 I HA -0.366 3.804 4.170 -0.000 0.000 0.231 208 I C 2.809 178.989 176.117 0.103 0.000 1.044 208 I CA 1.960 63.153 61.300 -0.178 0.000 1.315 208 I CB -0.813 37.109 38.000 -0.129 0.000 1.051 208 I HN 0.504 nan 8.210 nan 0.000 0.391 209 S N 0.674 116.474 115.700 0.167 0.000 2.406 209 S HA -0.375 4.095 4.470 -0.000 0.000 0.242 209 S C 1.900 176.692 174.600 0.321 0.000 1.079 209 S CA 2.434 60.740 58.200 0.177 0.000 1.133 209 S CB -0.892 62.330 63.200 0.037 0.000 1.005 209 S HN 0.657 nan 8.310 nan 0.000 0.443 210 N N 0.063 118.932 118.700 0.281 0.000 2.531 210 N HA 0.036 4.776 4.740 -0.000 0.000 0.223 210 N C 1.903 177.739 175.510 0.544 0.000 1.023 210 N CA 1.103 54.463 53.050 0.517 0.000 1.124 210 N CB -0.319 38.403 38.487 0.391 0.000 1.427 210 N HN 0.489 nan 8.380 nan 0.000 0.558 211 S N 1.279 117.170 115.700 0.318 0.000 2.389 211 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 211 S C 1.819 176.509 174.600 0.150 0.000 1.048 211 S CA 1.721 60.040 58.200 0.199 0.000 1.117 211 S CB -0.972 62.226 63.200 -0.004 0.000 1.020 211 S HN 0.474 nan 8.310 nan 0.000 0.430 212 F N 2.798 122.484 119.950 -0.440 0.000 2.069 212 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 212 F C 2.408 178.126 175.800 -0.136 0.000 1.113 212 F CA 1.256 58.942 58.000 -0.523 0.000 1.214 212 F CB -1.298 37.210 39.000 -0.819 0.000 0.978 212 F HN 0.206 nan 8.300 nan 0.000 0.474 213 G N 0.101 108.853 108.800 -0.081 0.000 2.599 213 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 213 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 213 G C 1.767 176.397 174.900 -0.450 0.000 1.193 213 G CA 1.388 46.348 45.100 -0.233 0.000 0.778 213 G HN 0.504 nan 8.290 nan 0.000 0.589 214 H N 0.689 119.593 119.070 -0.277 0.000 2.267 214 H HA -0.135 4.421 4.556 -0.000 0.000 0.291 214 H C 2.926 178.128 175.328 -0.210 0.000 1.094 214 H CA 2.132 58.013 56.048 -0.278 0.000 1.227 214 H CB -0.758 29.001 29.762 -0.004 0.000 1.351 214 H HN 0.355 nan 8.280 nan 0.000 0.483 215 T N 1.607 116.176 114.554 0.025 0.000 2.545 215 T HA -0.179 4.171 4.350 -0.000 0.000 0.261 215 T C 2.164 176.771 174.700 -0.155 0.000 1.097 215 T CA 1.345 63.449 62.100 0.008 0.000 1.189 215 T CB -0.788 68.186 68.868 0.175 0.000 0.863 215 T HN 0.150 nan 8.240 nan 0.000 0.405 216 I N 2.247 122.542 120.570 -0.459 0.000 2.103 216 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 216 I C 2.170 178.162 176.117 -0.208 0.000 1.036 216 I CA 2.151 63.178 61.300 -0.454 0.000 1.300 216 I CB -0.731 36.667 38.000 -1.003 0.000 1.010 216 I HN 0.379 nan 8.210 nan 0.000 0.406 217 D N -0.713 119.526 120.400 -0.268 0.000 2.154 217 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 217 D C 2.262 178.546 176.300 -0.026 0.000 1.003 217 D CA 2.238 56.145 54.000 -0.156 0.000 0.849 217 D CB -0.465 40.159 40.800 -0.293 0.000 0.942 217 D HN 0.246 nan 8.370 nan 0.000 0.446 218 V N -0.052 119.848 119.914 -0.022 0.000 2.453 218 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 218 V C 2.412 178.568 176.094 0.104 0.000 1.068 218 V CA 1.921 64.281 62.300 0.100 0.000 1.070 218 V CB -0.464 31.413 31.823 0.090 0.000 0.664 218 V HN 0.447 nan 8.190 nan 0.000 0.461 219 L N -0.951 120.289 121.223 0.028 0.000 2.131 219 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 219 L C 2.403 179.228 176.870 -0.075 0.000 1.087 219 L CA 1.886 56.723 54.840 -0.004 0.000 0.767 219 L CB -0.395 41.681 42.059 0.027 0.000 0.917 219 L HN 0.298 nan 8.230 nan 0.000 0.441 220 Q N -1.214 118.556 119.800 -0.050 0.000 2.020 220 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 220 Q C 2.139 178.061 176.000 -0.130 0.000 0.982 220 Q CA 2.309 58.041 55.803 -0.119 0.000 0.838 220 Q CB -0.415 28.354 28.738 0.052 0.000 0.899 220 Q HN 0.625 nan 8.270 nan 0.000 0.423 221 Y N 0.817 121.065 120.300 -0.086 0.000 2.114 221 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 221 Y C 1.823 177.600 175.900 -0.205 0.000 1.165 221 Y CA 1.673 59.727 58.100 -0.076 0.000 1.148 221 Y CB -0.349 38.078 38.460 -0.056 0.000 0.972 221 Y HN 0.129 nan 8.280 nan 0.000 0.504 222 I N -0.579 119.818 120.570 -0.288 0.000 2.142 222 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 222 I C 2.486 178.371 176.117 -0.388 0.000 1.078 222 I CA 2.106 63.197 61.300 -0.348 0.000 1.343 222 I CB -0.733 37.181 38.000 -0.143 0.000 1.046 222 I HN 0.392 nan 8.210 nan 0.000 0.405 223 T N -1.111 113.241 114.554 -0.337 0.000 2.684 223 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 223 T C 1.561 175.941 174.700 -0.533 0.000 1.036 223 T CA 0.987 62.879 62.100 -0.347 0.000 1.148 223 T CB -0.868 67.791 68.868 -0.347 0.000 0.863 223 T HN 0.609 nan 8.240 nan 0.000 0.436 224 G N 0.628 108.921 108.800 -0.844 0.000 2.248 224 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.252 224 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.252 224 G C -0.045 173.786 174.900 -1.782 0.000 1.085 224 G CA 0.380 44.578 45.100 -1.503 0.000 0.845 224 G HN 1.215 nan 8.290 nan 0.000 0.494 225 S N -1.378 113.482 115.700 -1.400 0.000 2.564 225 S HA 0.828 5.298 4.470 -0.000 0.000 0.274 225 S C -0.462 173.922 174.600 -0.359 0.000 1.124 225 S CA -0.694 57.089 58.200 -0.695 0.000 0.869 225 S CB 1.641 64.609 63.200 -0.386 0.000 1.105 225 S HN 0.455 nan 8.310 nan 0.000 0.472 226 Y N 0.877 121.228 120.300 0.085 0.000 2.565 226 Y HA 0.578 5.128 4.550 -0.000 0.000 0.325 226 Y C -0.047 175.800 175.900 -0.088 0.000 1.221 226 Y CA -0.993 57.181 58.100 0.123 0.000 1.316 226 Y CB 0.932 39.524 38.460 0.220 0.000 1.404 226 Y HN 0.629 nan 8.280 nan 0.000 0.527 227 F N 0.699 120.862 119.950 0.354 0.000 2.382 227 F HA 0.111 4.638 4.527 -0.000 0.000 0.331 227 F C 1.134 177.036 175.800 0.170 0.000 1.121 227 F CA 0.273 58.410 58.000 0.228 0.000 1.183 227 F CB 1.218 40.360 39.000 0.237 0.000 1.207 227 F HN 0.525 nan 8.300 nan 0.000 0.555 228 Q N 2.437 122.480 119.800 0.405 0.000 2.377 228 Q HA 0.132 4.472 4.340 -0.000 0.000 0.193 228 Q C -0.492 175.629 176.000 0.201 0.000 0.986 228 Q CA 0.142 56.086 55.803 0.236 0.000 0.851 228 Q CB 0.363 29.205 28.738 0.174 0.000 0.986 228 Q HN 0.678 nan 8.270 nan 0.000 0.559 229 K N 0.171 120.675 120.400 0.174 0.000 2.340 229 K HA 0.646 4.966 4.320 -0.000 0.000 0.244 229 K C -0.777 175.824 176.600 0.002 0.000 0.973 229 K CA -0.945 55.391 56.287 0.082 0.000 0.828 229 K CB 2.357 34.884 32.500 0.044 0.000 1.226 229 K HN 0.374 nan 8.250 nan 0.000 0.437 230 I N -2.498 118.019 120.570 -0.088 0.000 3.066 230 I HA 0.496 4.666 4.170 -0.000 0.000 0.307 230 I C -1.821 174.150 176.117 -0.244 0.000 1.366 230 I CA -0.807 60.325 61.300 -0.281 0.000 0.972 230 I CB 2.410 40.226 38.000 -0.307 0.000 1.307 230 I HN 0.820 nan 8.210 nan 0.000 0.470 231 N N 2.274 120.746 118.700 -0.379 0.000 2.312 231 N HA 0.889 5.629 4.740 -0.000 0.000 0.296 231 N C -1.745 173.635 175.510 -0.215 0.000 1.193 231 N CA -0.451 52.461 53.050 -0.230 0.000 0.773 231 N CB 2.714 41.093 38.487 -0.181 0.000 1.435 231 N HN 1.122 nan 8.380 nan 0.000 0.484 232 A N 1.876 124.632 122.820 -0.106 0.000 2.589 232 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 232 A C -1.483 176.051 177.584 -0.083 0.000 1.062 232 A CA -0.575 51.421 52.037 -0.068 0.000 0.686 232 A CB 1.484 20.463 19.000 -0.035 0.000 1.282 232 A HN 0.617 nan 8.150 nan 0.000 0.404 233 M N 2.350 121.899 119.600 -0.084 0.000 2.213 233 M HA 0.429 4.909 4.480 -0.000 0.000 0.286 233 M C -1.550 174.700 176.300 -0.082 0.000 1.008 233 M CA -0.041 55.215 55.300 -0.073 0.000 0.937 233 M CB 1.845 34.414 32.600 -0.051 0.000 1.600 233 M HN 0.587 nan 8.290 nan 0.000 0.450 234 I N 1.536 122.052 120.570 -0.091 0.000 2.339 234 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 234 I C 0.122 176.213 176.117 -0.042 0.000 0.994 234 I CA -0.247 60.999 61.300 -0.091 0.000 1.191 234 I CB 1.874 39.777 38.000 -0.161 0.000 1.343 234 I HN 0.530 nan 8.210 nan 0.000 0.458 235 S N 4.156 119.844 115.700 -0.021 0.000 2.541 235 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 235 S C -0.049 174.545 174.600 -0.009 0.000 1.196 235 S CA -0.532 57.659 58.200 -0.014 0.000 1.062 235 S CB 0.714 63.899 63.200 -0.024 0.000 1.009 235 S HN 0.609 nan 8.310 nan 0.000 0.502 236 N N 2.161 120.855 118.700 -0.010 0.000 2.723 236 N HA 0.299 5.039 4.740 -0.000 0.000 0.290 236 N C -0.379 175.124 175.510 -0.011 0.000 1.882 236 N CA -0.228 52.816 53.050 -0.009 0.000 0.851 236 N CB 0.412 38.897 38.487 -0.003 0.000 1.234 236 N HN 0.380 nan 8.380 nan 0.000 0.491 237 N N 0.151 118.843 118.700 -0.014 0.000 2.299 237 N HA 0.184 4.924 4.740 -0.000 0.000 0.187 237 N C -0.363 175.128 175.510 -0.031 0.000 1.099 237 N CA 0.411 53.460 53.050 -0.002 0.000 0.867 237 N CB 1.249 39.750 38.487 0.023 0.000 0.974 237 N HN 0.387 nan 8.380 nan 0.000 0.477 238 I N 2.004 122.508 120.570 -0.111 0.000 2.405 238 I HA 0.244 4.414 4.170 -0.000 0.000 0.280 238 I C -1.971 174.080 176.117 -0.110 0.000 1.027 238 I CA -1.604 59.551 61.300 -0.242 0.000 1.161 238 I CB 2.504 40.201 38.000 -0.505 0.000 1.300 238 I HN -0.246 nan 8.210 nan 0.000 0.463 239 P HA 0.167 nan 4.420 nan 0.000 0.275 239 P C 0.136 177.412 177.300 -0.040 0.000 1.310 239 P CA 0.140 63.221 63.100 -0.031 0.000 0.904 239 P CB 0.904 32.595 31.700 -0.015 0.000 1.381 240 T N -0.203 114.308 114.554 -0.071 0.000 3.159 240 T HA 0.350 4.700 4.350 -0.000 0.000 0.343 240 T C -1.748 172.863 174.700 -0.149 0.000 1.364 240 T CA -0.461 61.578 62.100 -0.102 0.000 1.102 240 T CB 1.186 69.989 68.868 -0.108 0.000 1.263 240 T HN -0.122 nan 8.240 nan 0.000 0.477 241 Q N 2.081 121.781 119.800 -0.167 0.000 2.445 241 Q HA 0.663 5.003 4.340 -0.000 0.000 0.281 241 Q C -1.044 174.804 176.000 -0.254 0.000 1.101 241 Q CA -1.065 54.639 55.803 -0.165 0.000 0.833 241 Q CB 1.857 30.565 28.738 -0.050 0.000 1.416 241 Q HN 0.526 nan 8.270 nan 0.000 0.451 242 F N 0.853 120.838 119.950 0.057 0.000 2.412 242 F HA 0.255 4.782 4.527 -0.000 0.000 0.348 242 F C -0.007 175.796 175.800 0.004 0.000 1.102 242 F CA -0.522 57.502 58.000 0.040 0.000 1.196 242 F CB 0.638 39.680 39.000 0.069 0.000 1.144 242 F HN 0.249 nan 8.300 nan 0.000 0.541 243 L N 4.282 125.634 121.223 0.214 0.000 2.312 243 L HA 0.309 4.649 4.340 -0.000 0.000 0.281 243 L C -0.838 176.093 176.870 0.103 0.000 1.070 243 L CA -0.588 54.310 54.840 0.096 0.000 0.805 243 L CB 0.871 42.953 42.059 0.038 0.000 1.174 243 L HN 0.380 nan 8.230 nan 0.000 0.434 244 L N 2.889 124.147 121.223 0.059 0.000 2.329 244 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 244 L C -0.416 176.467 176.870 0.022 0.000 1.014 244 L CA -0.720 54.147 54.840 0.045 0.000 0.814 244 L CB 1.486 43.574 42.059 0.048 0.000 1.257 244 L HN 0.529 nan 8.230 nan 0.000 0.424 245 D N 1.754 122.165 120.400 0.017 0.000 2.350 245 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 245 D C 0.820 177.124 176.300 0.007 0.000 1.119 245 D CA -0.172 53.833 54.000 0.009 0.000 0.886 245 D CB 0.691 41.495 40.800 0.006 0.000 1.195 245 D HN 0.644 nan 8.370 nan 0.000 0.437 246 E N 2.209 122.410 120.200 0.002 0.000 2.535 246 E HA -0.462 3.888 4.350 -0.000 0.000 0.249 246 E C 1.866 178.470 176.600 0.007 0.000 1.106 246 E CA 2.688 59.089 56.400 0.001 0.000 1.212 246 E CB -0.871 28.828 29.700 -0.001 0.000 1.058 246 E HN 0.810 nan 8.360 nan 0.000 0.469 247 N N -0.221 118.483 118.700 0.007 0.000 2.453 247 N HA 0.018 4.758 4.740 -0.000 0.000 0.183 247 N C 1.724 177.243 175.510 0.014 0.000 1.041 247 N CA 1.781 54.837 53.050 0.009 0.000 0.900 247 N CB -0.347 38.143 38.487 0.006 0.000 0.961 247 N HN 0.451 nan 8.380 nan 0.000 0.443 248 G N -1.270 107.539 108.800 0.016 0.000 2.201 248 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 248 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 248 G C 0.145 175.053 174.900 0.013 0.000 0.994 248 G CA 0.245 45.358 45.100 0.023 0.000 0.644 248 G HN 0.696 nan 8.290 nan 0.000 0.508 249 K N 0.796 121.198 120.400 0.004 0.000 2.436 249 K HA 0.401 4.721 4.320 -0.000 0.000 0.275 249 K C 1.170 177.765 176.600 -0.008 0.000 0.999 249 K CA -0.095 56.187 56.287 -0.009 0.000 0.980 249 K CB 0.446 32.940 32.500 -0.011 0.000 0.919 249 K HN 0.329 nan 8.250 nan 0.000 0.484 250 R N 0.187 120.667 120.500 -0.033 0.000 2.697 250 R HA 0.292 4.632 4.340 -0.000 0.000 0.262 250 R C -0.508 175.783 176.300 -0.014 0.000 1.255 250 R CA 0.168 56.249 56.100 -0.032 0.000 1.136 250 R CB 0.882 31.084 30.300 -0.163 0.000 1.169 250 R HN 0.582 nan 8.270 nan 0.000 0.594 251 T N 0.141 114.714 114.554 0.032 0.000 3.097 251 T HA 0.149 4.499 4.350 -0.000 0.000 0.332 251 T C -0.394 174.403 174.700 0.162 0.000 1.269 251 T CA -0.895 61.242 62.100 0.062 0.000 1.076 251 T CB 1.644 70.547 68.868 0.058 0.000 1.209 251 T HN 0.478 nan 8.240 nan 0.000 0.474 252 K N 0.295 120.768 120.400 0.122 0.000 2.587 252 K HA -0.116 4.204 4.320 -0.000 0.000 0.196 252 K C 0.563 177.266 176.600 0.172 0.000 1.046 252 K CA 0.994 57.385 56.287 0.173 0.000 0.930 252 K CB 0.031 32.588 32.500 0.095 0.000 0.771 252 K HN 0.411 nan 8.250 nan 0.000 0.492 253 E N 0.372 120.660 120.200 0.147 0.000 2.319 253 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 253 E C -0.706 175.922 176.600 0.046 0.000 1.050 253 E CA -0.067 56.379 56.400 0.077 0.000 0.878 253 E CB 1.539 31.264 29.700 0.042 0.000 1.066 253 E HN -0.061 nan 8.360 nan 0.000 0.406 254 T N 2.299 116.832 114.554 -0.036 0.000 3.097 254 T HA 0.559 4.909 4.350 -0.000 0.000 0.332 254 T C -1.779 172.854 174.700 -0.113 0.000 1.269 254 T CA -0.578 61.448 62.100 -0.124 0.000 1.076 254 T CB 0.445 69.145 68.868 -0.281 0.000 1.209 254 T HN 0.414 nan 8.240 nan 0.000 0.474 255 I N 3.004 123.495 120.570 -0.132 0.000 2.619 255 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 255 I C 0.125 176.178 176.117 -0.106 0.000 1.100 255 I CA -0.348 60.885 61.300 -0.112 0.000 1.043 255 I CB 2.241 40.166 38.000 -0.125 0.000 1.239 255 I HN 0.651 nan 8.210 nan 0.000 0.420 256 S N 5.790 121.448 115.700 -0.069 0.000 2.566 256 S HA 0.197 4.667 4.470 -0.000 0.000 0.280 256 S C -0.557 174.038 174.600 -0.009 0.000 1.343 256 S CA -0.176 58.001 58.200 -0.039 0.000 1.036 256 S CB 0.368 63.556 63.200 -0.019 0.000 0.866 256 S HN 0.567 nan 8.310 nan 0.000 0.526 257 K N 0.099 120.513 120.400 0.024 0.000 2.482 257 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 257 K C -0.026 176.630 176.600 0.094 0.000 0.936 257 K CA -0.762 55.585 56.287 0.100 0.000 0.791 257 K CB 1.325 33.931 32.500 0.176 0.000 1.213 257 K HN 0.390 nan 8.250 nan 0.000 0.428 258 T N 0.449 115.071 114.554 0.114 0.000 3.010 258 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 258 T C 0.842 175.583 174.700 0.068 0.000 1.047 258 T CA 0.081 62.227 62.100 0.076 0.000 1.140 258 T CB -0.141 68.766 68.868 0.064 0.000 0.885 258 T HN 0.651 nan 8.240 nan 0.000 0.464 259 C N 4.288 123.651 119.300 0.106 0.000 2.679 259 C HA 0.264 4.724 4.460 -0.000 0.000 0.417 259 C C -1.838 173.131 174.990 -0.035 0.000 1.302 259 C CA -1.325 57.705 59.018 0.020 0.000 1.973 259 C CB 0.121 27.905 27.740 0.072 0.000 2.715 259 C HN 0.359 nan 8.230 nan 0.000 0.628 260 P HA 0.164 nan 4.420 nan 0.000 0.276 260 P C 0.080 177.287 177.300 -0.154 0.000 1.244 260 P CA -0.000 63.034 63.100 -0.109 0.000 0.801 260 P CB 0.629 32.270 31.700 -0.097 0.000 1.006 261 D N -0.344 120.028 120.400 -0.047 0.000 2.249 261 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 261 D C 0.238 176.572 176.300 0.058 0.000 0.962 261 D CA 1.017 55.021 54.000 0.007 0.000 0.860 261 D CB 0.085 40.879 40.800 -0.010 0.000 0.955 261 D HN 0.593 nan 8.370 nan 0.000 0.505 262 H N -0.946 118.078 119.070 -0.077 0.000 3.094 262 H HA 0.443 4.999 4.556 -0.000 0.000 0.346 262 H C -2.084 173.179 175.328 -0.108 0.000 1.238 262 H CA -1.037 54.977 56.048 -0.057 0.000 1.209 262 H CB 1.973 31.725 29.762 -0.017 0.000 1.911 262 H HN 0.022 nan 8.280 nan 0.000 0.540 263 L N 4.233 125.442 121.223 -0.023 0.000 2.436 263 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 263 L C -2.173 174.721 176.870 0.041 0.000 0.974 263 L CA -0.532 54.280 54.840 -0.046 0.000 0.826 263 L CB 1.728 43.575 42.059 -0.353 0.000 1.291 263 L HN 0.593 nan 8.230 nan 0.000 0.406 264 L N 4.928 126.205 121.223 0.090 0.000 2.322 264 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 264 L C -1.205 175.703 176.870 0.064 0.000 1.014 264 L CA -0.430 54.477 54.840 0.111 0.000 0.815 264 L CB 1.790 43.895 42.059 0.076 0.000 1.247 264 L HN 0.779 nan 8.230 nan 0.000 0.421 265 F N 3.637 123.525 119.950 -0.103 0.000 2.596 265 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 265 F C -1.368 174.403 175.800 -0.047 0.000 1.116 265 F CA -0.248 57.678 58.000 -0.122 0.000 0.957 265 F CB 1.553 40.425 39.000 -0.214 0.000 1.250 265 F HN 0.519 nan 8.300 nan 0.000 0.444 266 Q N 4.645 123.896 119.800 -0.914 0.000 2.345 266 Q HA 0.849 5.189 4.340 -0.000 0.000 0.275 266 Q C -1.477 173.988 176.000 -0.892 0.000 1.063 266 Q CA -1.285 54.108 55.803 -0.682 0.000 0.819 266 Q CB 2.787 31.360 28.738 -0.274 0.000 1.356 266 Q HN 1.052 nan 8.270 nan 0.000 0.418 267 G N 1.487 109.928 108.800 -0.598 0.000 2.646 267 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 267 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 267 G C -1.325 173.633 174.900 0.097 0.000 1.445 267 G CA -0.786 44.051 45.100 -0.438 0.000 0.814 267 G HN 0.508 nan 8.290 nan 0.000 0.495 268 I N 1.933 122.630 120.570 0.211 0.000 2.307 268 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 268 I C 0.489 176.830 176.117 0.373 0.000 1.021 268 I CA -0.374 61.080 61.300 0.257 0.000 1.224 268 I CB 1.136 39.214 38.000 0.130 0.000 1.376 268 I HN 0.288 nan 8.210 nan 0.000 0.470 269 L N 5.646 127.017 121.223 0.246 0.000 2.525 269 L HA -0.026 4.314 4.340 -0.000 0.000 0.278 269 L C 1.792 178.674 176.870 0.019 0.000 1.218 269 L CA 0.429 55.234 54.840 -0.059 0.000 0.878 269 L CB 0.610 42.542 42.059 -0.212 0.000 1.127 269 L HN 0.685 nan 8.230 nan 0.000 0.492 270 E N 2.410 122.619 120.200 0.015 0.000 2.035 270 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 270 E C 0.356 176.969 176.600 0.022 0.000 1.025 270 E CA 1.420 57.857 56.400 0.062 0.000 0.835 270 E CB 0.107 29.871 29.700 0.107 0.000 0.764 270 E HN 0.572 nan 8.360 nan 0.000 0.457 271 N N -0.292 118.393 118.700 -0.024 0.000 2.416 271 N HA 0.061 4.801 4.740 -0.000 0.000 0.291 271 N C 0.176 175.662 175.510 -0.041 0.000 1.257 271 N CA 1.097 54.122 53.050 -0.042 0.000 1.043 271 N CB 0.430 38.856 38.487 -0.101 0.000 1.441 271 N HN 0.443 nan 8.380 nan 0.000 0.490 272 G N 1.237 110.029 108.800 -0.014 0.000 2.259 272 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 272 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 272 G C 0.456 175.358 174.900 0.005 0.000 1.001 272 G CA 0.074 45.168 45.100 -0.011 0.000 0.627 272 G HN 0.402 nan 8.290 nan 0.000 0.501 273 K N -1.529 118.880 120.400 0.015 0.000 3.423 273 K HA -0.127 4.193 4.320 -0.000 0.000 0.306 273 K C 0.738 177.361 176.600 0.039 0.000 1.331 273 K CA 0.906 57.215 56.287 0.037 0.000 0.905 273 K CB -2.551 29.969 32.500 0.033 0.000 1.332 273 K HN 1.327 nan 8.250 nan 0.000 0.473 274 V N 1.930 121.857 119.914 0.021 0.000 2.644 274 V HA 0.015 4.135 4.120 -0.000 0.000 0.305 274 V C -1.749 174.385 176.094 0.067 0.000 1.053 274 V CA -0.224 62.091 62.300 0.026 0.000 1.186 274 V CB 0.256 32.076 31.823 -0.005 0.000 0.895 274 V HN 0.049 nan 8.190 nan 0.000 0.490 275 P HA 0.503 nan 4.420 nan 0.000 0.290 275 P C -1.256 176.124 177.300 0.133 0.000 1.275 275 P CA -0.475 62.685 63.100 0.100 0.000 0.841 275 P CB 1.373 33.112 31.700 0.065 0.000 1.042 276 V N 1.009 121.026 119.914 0.171 0.000 2.483 276 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 276 V C -0.004 176.167 176.094 0.128 0.000 1.027 276 V CA -0.542 61.883 62.300 0.208 0.000 0.855 276 V CB 1.616 33.682 31.823 0.405 0.000 0.995 276 V HN 0.585 nan 8.190 nan 0.000 0.424 277 S N 4.089 119.869 115.700 0.133 0.000 2.462 277 S HA 0.667 5.137 4.470 -0.000 0.000 0.294 277 S C -0.647 174.059 174.600 0.176 0.000 1.144 277 S CA -0.406 57.860 58.200 0.110 0.000 1.088 277 S CB 0.996 64.239 63.200 0.072 0.000 1.009 277 S HN 1.210 nan 8.310 nan 0.000 0.484 278 C N 4.479 123.904 119.300 0.209 0.000 2.716 278 C HA 0.751 5.211 4.460 -0.000 0.000 0.366 278 C C -0.673 174.432 174.990 0.192 0.000 1.073 278 C CA -0.419 58.749 59.018 0.251 0.000 1.260 278 C CB 0.375 28.406 27.740 0.486 0.000 1.755 278 C HN 0.845 nan 8.230 nan 0.000 0.475 279 S N 4.904 120.659 115.700 0.092 0.000 2.596 279 S HA 0.714 5.184 4.470 -0.000 0.000 0.318 279 S C -1.204 173.326 174.600 -0.117 0.000 1.097 279 S CA -0.240 57.996 58.200 0.060 0.000 1.080 279 S CB 0.492 63.767 63.200 0.124 0.000 0.991 279 S HN 0.684 nan 8.310 nan 0.000 0.471 280 F N 4.969 124.706 119.950 -0.356 0.000 2.308 280 F HA 0.423 4.950 4.527 -0.000 0.000 0.370 280 F C 0.736 176.159 175.800 -0.628 0.000 1.100 280 F CA -0.645 57.116 58.000 -0.399 0.000 1.108 280 F CB 0.835 39.620 39.000 -0.358 0.000 1.293 280 F HN 0.424 nan 8.300 nan 0.000 0.478 281 K N 2.165 122.427 120.400 -0.230 0.000 2.258 281 K HA 0.160 4.480 4.320 -0.000 0.000 0.264 281 K C 1.072 177.678 176.600 0.011 0.000 1.007 281 K CA 0.363 56.579 56.287 -0.117 0.000 0.941 281 K CB 1.319 33.810 32.500 -0.014 0.000 0.966 281 K HN 0.837 nan 8.250 nan 0.000 0.480 282 G N 1.349 110.173 108.800 0.041 0.000 2.396 282 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 282 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 282 G C 0.684 175.651 174.900 0.111 0.000 1.166 282 G CA 0.999 46.157 45.100 0.096 0.000 0.793 282 G HN 0.772 nan 8.290 nan 0.000 0.533 283 G N -1.015 107.844 108.800 0.098 0.000 3.074 283 G HA2 0.397 4.357 3.960 -0.000 0.000 0.127 283 G HA3 0.397 4.357 3.960 -0.000 0.000 0.127 283 G C -0.293 174.678 174.900 0.118 0.000 1.216 283 G CA 0.575 45.724 45.100 0.082 0.000 1.390 283 G HN 0.780 nan 8.290 nan 0.000 0.676 284 T N 1.165 115.816 114.554 0.162 0.000 2.929 284 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 284 T C -2.713 172.158 174.700 0.285 0.000 1.014 284 T CA -1.565 60.645 62.100 0.183 0.000 1.051 284 T CB 2.420 71.390 68.868 0.171 0.000 1.028 284 T HN 0.397 nan 8.240 nan 0.000 0.485 285 P HA 0.229 nan 4.420 nan 0.000 0.272 285 P C 0.156 177.517 177.300 0.102 0.000 1.223 285 P CA -0.441 62.733 63.100 0.123 0.000 0.784 285 P CB 0.679 32.422 31.700 0.070 0.000 0.923 286 V N -0.476 119.482 119.914 0.073 0.000 2.834 286 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 286 V C 0.676 176.792 176.094 0.037 0.000 1.066 286 V CA -1.071 61.260 62.300 0.053 0.000 1.052 286 V CB -0.230 31.620 31.823 0.044 0.000 1.021 286 V HN 0.346 nan 8.190 nan 0.000 0.480 287 K N 1.870 122.285 120.400 0.025 0.000 2.472 287 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 287 K C 0.544 177.150 176.600 0.009 0.000 1.028 287 K CA 0.722 57.017 56.287 0.014 0.000 1.045 287 K CB 0.349 32.848 32.500 -0.001 0.000 0.902 287 K HN 0.792 nan 8.250 nan 0.000 0.478 288 K N 2.846 123.250 120.400 0.007 0.000 2.391 288 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 288 K C 0.744 177.342 176.600 -0.003 0.000 1.087 288 K CA 0.169 56.458 56.287 0.003 0.000 1.012 288 K CB 0.441 32.944 32.500 0.004 0.000 0.925 288 K HN 0.462 nan 8.250 nan 0.000 0.547 289 L N 0.456 121.676 121.223 -0.005 0.000 2.640 289 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 289 L C -0.141 176.720 176.870 -0.016 0.000 1.123 289 L CA 0.298 55.131 54.840 -0.011 0.000 0.900 289 L CB 0.926 42.979 42.059 -0.011 0.000 1.146 289 L HN 0.011 nan 8.230 nan 0.000 0.484 290 T N -1.280 113.266 114.554 -0.014 0.000 2.864 290 T HA 0.352 4.702 4.350 -0.000 0.000 0.299 290 T C -0.727 173.961 174.700 -0.020 0.000 1.166 290 T CA -0.796 61.292 62.100 -0.020 0.000 1.007 290 T CB 2.479 71.335 68.868 -0.021 0.000 1.219 290 T HN -0.314 nan 8.240 nan 0.000 0.506 291 K N 2.580 122.966 120.400 -0.023 0.000 2.322 291 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 291 K C 1.322 177.899 176.600 -0.039 0.000 1.042 291 K CA -0.323 55.951 56.287 -0.022 0.000 0.958 291 K CB 0.180 32.672 32.500 -0.013 0.000 0.984 291 K HN 0.465 nan 8.250 nan 0.000 0.473 292 N N 1.336 120.011 118.700 -0.041 0.000 2.453 292 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 292 N C 0.132 175.572 175.510 -0.118 0.000 1.041 292 N CA 0.432 53.440 53.050 -0.070 0.000 0.900 292 N CB 0.152 38.608 38.487 -0.050 0.000 0.961 292 N HN 0.237 nan 8.380 nan 0.000 0.443 293 L N 0.809 121.977 121.223 -0.093 0.000 2.409 293 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 293 L C -1.409 175.420 176.870 -0.068 0.000 0.980 293 L CA -0.545 54.224 54.840 -0.118 0.000 0.826 293 L CB 2.156 44.142 42.059 -0.122 0.000 1.268 293 L HN -0.327 nan 8.230 nan 0.000 0.407 294 V N 5.666 125.537 119.914 -0.071 0.000 2.891 294 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 294 V C -0.729 175.361 176.094 -0.005 0.000 1.171 294 V CA -0.451 61.837 62.300 -0.021 0.000 0.943 294 V CB 2.003 33.814 31.823 -0.019 0.000 1.037 294 V HN 0.600 nan 8.190 nan 0.000 0.427 295 I N 3.058 123.649 120.570 0.035 0.000 2.382 295 I HA 0.506 4.676 4.170 -0.000 0.000 0.286 295 I C -0.851 175.309 176.117 0.072 0.000 1.002 295 I CA -0.044 61.289 61.300 0.054 0.000 1.135 295 I CB 1.619 39.658 38.000 0.065 0.000 1.288 295 I HN 0.474 nan 8.210 nan 0.000 0.448 296 D N 7.564 128.003 120.400 0.066 0.000 2.461 296 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 296 D C -0.580 175.774 176.300 0.090 0.000 1.094 296 D CA -0.213 53.830 54.000 0.071 0.000 0.868 296 D CB 1.093 41.916 40.800 0.039 0.000 1.062 296 D HN 0.304 nan 8.370 nan 0.000 0.530 297 I N 3.016 123.652 120.570 0.110 0.000 2.336 297 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 297 I C -0.137 176.085 176.117 0.176 0.000 0.991 297 I CA -0.808 60.563 61.300 0.119 0.000 1.227 297 I CB 1.160 39.220 38.000 0.099 0.000 1.366 297 I HN 0.293 nan 8.210 nan 0.000 0.466 298 H N 5.200 124.295 119.070 0.041 0.000 2.594 298 H HA 0.513 5.069 4.556 -0.000 0.000 0.304 298 H C 0.089 175.437 175.328 0.033 0.000 1.068 298 H CA -0.434 55.636 56.048 0.036 0.000 1.308 298 H CB 0.953 30.731 29.762 0.028 0.000 1.409 298 H HN 0.703 nan 8.280 nan 0.000 0.460 299 G N 2.402 111.143 108.800 -0.097 0.000 2.613 299 G HA2 0.218 4.178 3.960 -0.000 0.000 0.303 299 G HA3 0.218 4.178 3.960 -0.000 0.000 0.303 299 G C 0.523 175.268 174.900 -0.258 0.000 1.312 299 G CA -0.285 44.742 45.100 -0.122 0.000 1.036 299 G HN 0.605 nan 8.290 nan 0.000 0.513 300 T N -0.568 113.895 114.554 -0.151 0.000 3.031 300 T HA 0.047 4.397 4.350 -0.000 0.000 0.254 300 T C 1.909 176.551 174.700 -0.096 0.000 1.060 300 T CA 0.846 62.856 62.100 -0.150 0.000 1.135 300 T CB 0.025 68.838 68.868 -0.091 0.000 0.896 300 T HN 0.369 nan 8.240 nan 0.000 0.472 301 K N 0.489 120.848 120.400 -0.067 0.000 2.358 301 K HA 0.454 4.774 4.320 -0.000 0.000 0.197 301 K C 0.735 177.292 176.600 -0.072 0.000 1.025 301 K CA -0.264 55.991 56.287 -0.053 0.000 1.104 301 K CB 1.166 33.638 32.500 -0.047 0.000 0.855 301 K HN 0.323 nan 8.250 nan 0.000 0.531 302 G N -0.120 108.651 108.800 -0.050 0.000 2.428 302 G HA2 0.219 4.179 3.960 -0.000 0.000 0.304 302 G HA3 0.219 4.179 3.960 -0.000 0.000 0.304 302 G C -2.016 172.926 174.900 0.070 0.000 1.303 302 G CA -0.725 44.352 45.100 -0.039 0.000 0.825 302 G HN 0.002 nan 8.290 nan 0.000 0.484 303 D N -0.889 119.568 120.400 0.095 0.000 2.601 303 D HA 0.693 5.333 4.640 -0.000 0.000 0.230 303 D C -0.801 175.585 176.300 0.143 0.000 1.106 303 D CA -0.358 53.740 54.000 0.164 0.000 0.873 303 D CB 2.576 43.488 40.800 0.186 0.000 1.515 303 D HN 0.289 nan 8.370 nan 0.000 0.468 304 L N 2.241 123.588 121.223 0.206 0.000 2.406 304 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 304 L C -1.109 175.890 176.870 0.215 0.000 0.980 304 L CA -0.587 54.414 54.840 0.268 0.000 0.831 304 L CB 1.507 43.717 42.059 0.252 0.000 1.253 304 L HN 0.231 nan 8.230 nan 0.000 0.406 305 K N 5.019 125.571 120.400 0.254 0.000 2.463 305 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 305 K C -1.205 175.556 176.600 0.269 0.000 0.942 305 K CA -0.511 55.910 56.287 0.223 0.000 0.814 305 K CB 1.790 34.394 32.500 0.172 0.000 1.122 305 K HN 0.459 nan 8.250 nan 0.000 0.425 306 I N 2.864 123.542 120.570 0.180 0.000 2.412 306 I HA 0.357 4.527 4.170 -0.000 0.000 0.296 306 I C -0.444 175.730 176.117 0.094 0.000 0.987 306 I CA -0.680 60.701 61.300 0.136 0.000 1.180 306 I CB 1.879 39.947 38.000 0.113 0.000 1.340 306 I HN 0.602 nan 8.210 nan 0.000 0.455 307 E N 3.177 123.411 120.200 0.057 0.000 2.290 307 E HA 0.617 4.967 4.350 -0.000 0.000 0.274 307 E C -0.698 175.885 176.600 -0.028 0.000 0.889 307 E CA -0.544 55.875 56.400 0.032 0.000 0.760 307 E CB 2.833 32.597 29.700 0.108 0.000 1.206 307 E HN 0.836 nan 8.360 nan 0.000 0.419 308 G N 1.117 109.900 108.800 -0.028 0.000 2.658 308 G HA2 0.307 4.267 3.960 -0.000 0.000 0.292 308 G HA3 0.307 4.267 3.960 -0.000 0.000 0.292 308 G C -0.372 174.519 174.900 -0.016 0.000 1.320 308 G CA -0.490 44.592 45.100 -0.030 0.000 0.933 308 G HN 0.435 nan 8.290 nan 0.000 0.476 309 D N -0.328 120.074 120.400 0.003 0.000 2.355 309 D HA 0.238 4.878 4.640 -0.000 0.000 0.206 309 D C 1.224 177.541 176.300 0.028 0.000 1.010 309 D CA 0.528 54.534 54.000 0.010 0.000 0.875 309 D CB 0.763 41.574 40.800 0.019 0.000 0.966 309 D HN 0.507 nan 8.370 nan 0.000 0.512 310 A N 0.498 123.352 122.820 0.056 0.000 2.304 310 A HA 0.583 4.903 4.320 -0.000 0.000 0.323 310 A C 1.210 178.819 177.584 0.041 0.000 1.195 310 A CA -0.404 51.700 52.037 0.113 0.000 0.826 310 A CB 1.285 20.422 19.000 0.228 0.000 1.184 310 A HN 0.064 nan 8.150 nan 0.000 0.496 311 G N 0.870 109.603 108.800 -0.111 0.000 3.094 311 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 311 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 311 G C -0.250 174.431 174.900 -0.365 0.000 1.189 311 G CA 0.199 45.136 45.100 -0.272 0.000 0.856 311 G HN 0.504 nan 8.290 nan 0.000 0.510 312 F N 0.147 120.127 119.950 0.049 0.000 2.329 312 F HA 0.292 4.819 4.527 -0.000 0.000 0.362 312 F C 1.260 177.098 175.800 0.063 0.000 1.113 312 F CA -0.773 57.260 58.000 0.055 0.000 1.212 312 F CB 1.410 40.447 39.000 0.061 0.000 1.509 312 F HN -0.104 nan 8.300 nan 0.000 0.546 313 V N 2.994 122.996 119.914 0.147 0.000 2.343 313 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 313 V C 1.811 178.019 176.094 0.189 0.000 1.051 313 V CA 2.378 64.769 62.300 0.150 0.000 1.036 313 V CB -0.110 31.785 31.823 0.120 0.000 0.654 313 V HN 0.747 nan 8.190 nan 0.000 0.451 314 E N 0.133 120.429 120.200 0.161 0.000 2.130 314 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 314 E C 1.852 178.564 176.600 0.187 0.000 0.998 314 E CA 2.183 58.669 56.400 0.143 0.000 0.806 314 E CB -0.215 29.460 29.700 -0.042 0.000 0.738 314 E HN 0.688 nan 8.360 nan 0.000 0.459 315 I N -0.211 120.481 120.570 0.203 0.000 4.032 315 I HA 0.020 4.190 4.170 -0.000 0.000 0.313 315 I C 0.311 176.537 176.117 0.183 0.000 1.272 315 I CA -0.152 61.267 61.300 0.199 0.000 1.307 315 I CB 0.602 38.722 38.000 0.200 0.000 1.155 315 I HN -0.140 nan 8.210 nan 0.000 0.431 316 S N 1.892 117.715 115.700 0.205 0.000 2.576 316 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 316 S C 0.119 174.851 174.600 0.220 0.000 1.339 316 S CA -0.266 58.043 58.200 0.182 0.000 1.039 316 S CB 0.571 63.863 63.200 0.154 0.000 0.902 316 S HN 0.207 nan 8.310 nan 0.000 0.516 317 N N 2.170 120.982 118.700 0.187 0.000 2.462 317 N HA 0.390 5.130 4.740 -0.000 0.000 0.242 317 N C -0.722 174.775 175.510 -0.021 0.000 1.010 317 N CA -0.299 52.913 53.050 0.271 0.000 0.939 317 N CB -0.228 38.410 38.487 0.251 0.000 1.127 317 N HN 0.458 nan 8.380 nan 0.000 0.509 318 L N 1.722 122.615 121.223 -0.549 0.000 2.793 318 L HA 0.726 5.066 4.340 -0.000 0.000 0.242 318 L C -0.122 176.217 176.870 -0.886 0.000 1.315 318 L CA -1.041 53.420 54.840 -0.631 0.000 1.263 318 L CB 0.192 41.931 42.059 -0.534 0.000 2.076 318 L HN 0.039 nan 8.230 nan 0.000 0.575 319 V N 0.388 119.943 119.914 -0.599 0.000 2.971 319 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 319 V C -1.289 174.669 176.094 -0.228 0.000 1.130 319 V CA -0.489 61.593 62.300 -0.363 0.000 0.964 319 V CB 2.496 34.065 31.823 -0.423 0.000 1.029 319 V HN 0.527 nan 8.190 nan 0.000 0.427 320 L N 3.866 125.048 121.223 -0.068 0.000 2.409 320 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 320 L C -1.893 174.957 176.870 -0.033 0.000 0.980 320 L CA -0.242 54.644 54.840 0.077 0.000 0.826 320 L CB 1.788 44.071 42.059 0.374 0.000 1.268 320 L HN 0.641 nan 8.230 nan 0.000 0.407 321 Y N 5.274 125.710 120.300 0.227 0.000 2.335 321 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 321 Y C -0.566 175.503 175.900 0.281 0.000 0.977 321 Y CA -0.417 57.815 58.100 0.220 0.000 1.114 321 Y CB 1.698 40.239 38.460 0.134 0.000 1.182 321 Y HN 0.539 nan 8.280 nan 0.000 0.463 322 F N 4.500 124.621 119.950 0.284 0.000 2.577 322 F HA 0.711 5.238 4.527 -0.000 0.000 0.318 322 F C -2.047 173.909 175.800 0.260 0.000 1.065 322 F CA -1.449 56.683 58.000 0.219 0.000 0.929 322 F CB 1.646 40.724 39.000 0.129 0.000 1.237 322 F HN 0.429 nan 8.300 nan 0.000 0.468 323 Y N 4.029 123.706 120.300 -1.038 0.000 2.441 323 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 323 Y C -0.609 174.648 175.900 -1.072 0.000 1.061 323 Y CA -0.204 57.343 58.100 -0.921 0.000 1.032 323 Y CB 1.719 39.980 38.460 -0.331 0.000 1.266 323 Y HN 1.096 nan 8.280 nan 0.000 0.441 324 G N 4.198 111.924 108.800 -1.790 0.000 2.404 324 G HA2 0.183 4.143 3.960 -0.000 0.000 0.253 324 G HA3 0.183 4.143 3.960 -0.000 0.000 0.253 324 G C -1.455 173.159 174.900 -0.476 0.000 1.253 324 G CA -0.462 43.974 45.100 -1.107 0.000 0.917 324 G HN 1.030 nan 8.290 nan 0.000 0.480 325 I N -0.025 120.449 120.570 -0.159 0.000 2.452 325 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 325 I C 1.479 177.636 176.117 0.067 0.000 1.079 325 I CA -0.504 60.773 61.300 -0.039 0.000 1.387 325 I CB 1.050 39.027 38.000 -0.037 0.000 1.404 325 I HN 0.637 nan 8.210 nan 0.000 0.522 326 K N 3.965 124.391 120.400 0.044 0.000 2.108 326 K HA -0.274 4.046 4.320 -0.000 0.000 0.219 326 K C 1.362 177.968 176.600 0.010 0.000 1.054 326 K CA 2.269 58.583 56.287 0.045 0.000 0.945 326 K CB -0.269 32.242 32.500 0.018 0.000 0.728 326 K HN 0.740 nan 8.250 nan 0.000 0.462 327 N N -0.827 117.872 118.700 -0.002 0.000 2.518 327 N HA 0.042 4.782 4.740 -0.000 0.000 0.230 327 N C 0.813 176.309 175.510 -0.023 0.000 1.022 327 N CA 1.109 54.146 53.050 -0.021 0.000 1.172 327 N CB 0.340 38.814 38.487 -0.022 0.000 1.498 327 N HN 0.290 nan 8.380 nan 0.000 0.602 363 E N 3.074 123.268 120.200 -0.009 0.000 1.932 363 E HA 0.057 4.407 4.350 -0.000 0.000 0.275 363 E C -0.468 176.111 176.600 -0.036 0.000 1.159 363 E CA -0.090 56.307 56.400 -0.005 0.000 0.905 363 E CB 0.318 30.021 29.700 0.005 0.000 1.059 363 E HN 0.062 nan 8.360 nan 0.000 0.400 364 Q N 2.039 121.805 119.800 -0.057 0.000 2.312 364 Q HA 0.301 4.641 4.340 -0.000 0.000 0.236 364 Q C -0.293 175.623 176.000 -0.139 0.000 0.965 364 Q CA -0.070 55.598 55.803 -0.226 0.000 0.894 364 Q CB 1.652 30.171 28.738 -0.365 0.000 1.225 364 Q HN 0.339 nan 8.270 nan 0.000 0.478 365 T N 1.289 115.670 114.554 -0.289 0.000 2.916 365 T HA 0.381 4.731 4.350 -0.000 0.000 0.305 365 T C -0.788 173.923 174.700 0.018 0.000 1.119 365 T CA -0.654 61.420 62.100 -0.043 0.000 1.008 365 T CB 1.394 70.285 68.868 0.037 0.000 1.129 365 T HN 0.352 nan 8.240 nan 0.000 0.480 366 M N 3.055 122.780 119.600 0.209 0.000 2.209 366 M HA 0.452 4.932 4.480 -0.000 0.000 0.355 366 M C -0.281 176.187 176.300 0.280 0.000 1.171 366 M CA -0.466 54.997 55.300 0.271 0.000 1.069 366 M CB 1.122 33.877 32.600 0.257 0.000 1.622 366 M HN 0.823 nan 8.290 nan 0.000 0.459 367 E N 3.274 123.700 120.200 0.376 0.000 2.293 367 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 367 E C -2.008 174.790 176.600 0.329 0.000 0.879 367 E CA -0.780 55.835 56.400 0.358 0.000 0.756 367 E CB 2.111 32.064 29.700 0.422 0.000 1.208 367 E HN 0.397 nan 8.360 nan 0.000 0.428 368 V N 5.222 125.285 119.914 0.248 0.000 2.325 368 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 368 V C -1.219 174.993 176.094 0.197 0.000 1.016 368 V CA -0.571 61.830 62.300 0.168 0.000 0.818 368 V CB 0.558 32.458 31.823 0.128 0.000 1.019 368 V HN 0.694 nan 8.190 nan 0.000 0.434 369 F N 5.911 125.881 119.950 0.033 0.000 2.303 369 F HA 0.505 5.032 4.527 -0.000 0.000 0.368 369 F C -0.122 175.811 175.800 0.221 0.000 1.105 369 F CA -0.272 57.785 58.000 0.094 0.000 1.153 369 F CB 0.103 39.159 39.000 0.094 0.000 1.362 369 F HN 0.563 nan 8.300 nan 0.000 0.511 370 H N 6.636 125.535 119.070 -0.285 0.000 2.679 370 H HA 0.425 4.981 4.556 -0.000 0.000 0.360 370 H C -1.590 173.572 175.328 -0.277 0.000 1.105 370 H CA -0.888 55.033 56.048 -0.211 0.000 1.196 370 H CB 1.875 31.552 29.762 -0.141 0.000 1.636 370 H HN 0.653 nan 8.280 nan 0.000 0.531 371 L N 6.129 126.892 121.223 -0.767 0.000 2.426 371 L HA 0.309 4.649 4.340 -0.000 0.000 0.255 371 L C 0.573 177.100 176.870 -0.572 0.000 1.080 371 L CA -0.456 54.020 54.840 -0.607 0.000 0.960 371 L CB 0.319 42.062 42.059 -0.527 0.000 1.326 371 L HN 0.511 nan 8.230 nan 0.000 0.441 372 R N 3.872 124.028 120.500 -0.573 0.000 2.474 372 R HA -0.175 4.165 4.340 -0.000 0.000 0.275 372 R C 0.616 176.872 176.300 -0.074 0.000 0.945 372 R CA 0.983 56.942 56.100 -0.236 0.000 1.115 372 R CB 0.018 30.288 30.300 -0.050 0.000 0.874 372 R HN 0.838 nan 8.270 nan 0.000 0.421 373 N N 2.437 121.144 118.700 0.013 0.000 2.676 373 N HA -0.334 4.406 4.740 -0.000 0.000 0.290 373 N C -1.424 174.131 175.510 0.075 0.000 1.109 373 N CA 0.497 53.574 53.050 0.044 0.000 0.779 373 N CB -0.682 37.826 38.487 0.035 0.000 0.947 373 N HN 0.501 nan 8.380 nan 0.000 0.566 374 Y N 1.872 122.156 120.300 -0.027 0.000 2.468 374 Y HA 0.484 5.034 4.550 -0.000 0.000 0.342 374 Y C -0.733 175.179 175.900 0.021 0.000 1.021 374 Y CA -2.086 56.001 58.100 -0.021 0.000 1.079 374 Y CB 1.396 39.836 38.460 -0.034 0.000 1.226 374 Y HN 0.369 nan 8.280 nan 0.000 0.460 375 N N 3.113 121.465 118.700 -0.580 0.000 2.955 375 N HA 0.084 4.824 4.740 -0.000 0.000 0.242 375 N C 0.332 175.372 175.510 -0.784 0.000 1.123 375 N CA 0.472 53.232 53.050 -0.483 0.000 0.949 375 N CB 0.580 38.917 38.487 -0.250 0.000 1.214 375 N HN 0.802 nan 8.380 nan 0.000 0.504 376 S N 1.081 116.353 115.700 -0.714 0.000 2.382 376 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 376 S C 1.910 176.421 174.600 -0.149 0.000 1.027 376 S CA 1.030 58.980 58.200 -0.415 0.000 0.991 376 S CB -0.479 62.714 63.200 -0.012 0.000 0.823 376 S HN 0.196 nan 8.310 nan 0.000 0.469 377 V N 1.329 121.181 119.914 -0.103 0.000 2.278 377 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 377 V C 2.470 178.531 176.094 -0.055 0.000 1.062 377 V CA 2.052 64.347 62.300 -0.009 0.000 1.038 377 V CB -0.693 31.128 31.823 -0.004 0.000 0.646 377 V HN 0.520 nan 8.190 nan 0.000 0.447 378 V N -0.526 119.304 119.914 -0.140 0.000 3.048 378 V HA 0.185 4.305 4.120 -0.000 0.000 0.241 378 V C 2.454 178.466 176.094 -0.138 0.000 1.129 378 V CA 1.163 63.368 62.300 -0.157 0.000 1.128 378 V CB -0.171 31.550 31.823 -0.170 0.000 0.849 378 V HN 0.538 nan 8.190 nan 0.000 0.475 379 G N 0.829 109.509 108.800 -0.201 0.000 2.476 379 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 379 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 379 G C 1.358 176.314 174.900 0.093 0.000 1.164 379 G CA 1.420 46.450 45.100 -0.116 0.000 0.768 379 G HN 0.506 nan 8.290 nan 0.000 0.560 380 N N 0.325 119.081 118.700 0.094 0.000 2.166 380 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 380 N C 2.075 177.672 175.510 0.145 0.000 1.019 380 N CA 0.741 53.898 53.050 0.179 0.000 0.856 380 N CB -0.211 38.397 38.487 0.203 0.000 0.993 380 N HN 0.328 nan 8.380 nan 0.000 0.426 381 I N 0.275 120.894 120.570 0.082 0.000 2.193 381 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 381 I C 2.144 178.326 176.117 0.108 0.000 1.084 381 I CA 0.403 61.762 61.300 0.099 0.000 1.365 381 I CB -0.487 37.467 38.000 -0.077 0.000 1.064 381 I HN 0.058 nan 8.210 nan 0.000 0.410 382 L N 0.347 121.548 121.223 -0.036 0.000 2.082 382 L HA -0.354 3.986 4.340 -0.000 0.000 0.223 382 L C 2.664 179.592 176.870 0.097 0.000 1.086 382 L CA 1.933 56.748 54.840 -0.041 0.000 0.793 382 L CB -0.304 41.739 42.059 -0.026 0.000 0.896 382 L HN 0.161 nan 8.230 nan 0.000 0.441 383 R N -1.111 119.470 120.500 0.134 0.000 2.189 383 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 383 R C 2.020 178.424 176.300 0.173 0.000 1.074 383 R CA 0.784 56.976 56.100 0.155 0.000 0.991 383 R CB -0.070 30.329 30.300 0.165 0.000 0.883 383 R HN 0.358 nan 8.270 nan 0.000 0.457 384 I N -0.473 120.212 120.570 0.192 0.000 2.162 384 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 384 I C 1.734 177.903 176.117 0.087 0.000 1.076 384 I CA 1.439 62.847 61.300 0.181 0.000 1.353 384 I CB -1.101 37.036 38.000 0.228 0.000 1.063 384 I HN 0.097 nan 8.210 nan 0.000 0.408 385 Y N 1.972 122.195 120.300 -0.127 0.000 2.132 385 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 385 Y C 2.652 178.503 175.900 -0.081 0.000 1.193 385 Y CA 1.957 59.870 58.100 -0.312 0.000 1.157 385 Y CB -0.740 37.396 38.460 -0.540 0.000 0.966 385 Y HN 0.344 nan 8.280 nan 0.000 0.511 386 E N -1.046 119.255 120.200 0.169 0.000 2.017 386 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 386 E C 2.420 179.145 176.600 0.209 0.000 0.997 386 E CA 1.459 57.978 56.400 0.200 0.000 0.804 386 E CB -0.514 29.290 29.700 0.173 0.000 0.757 386 E HN 0.221 nan 8.360 nan 0.000 0.448 387 S N 0.417 116.247 115.700 0.216 0.000 2.423 387 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 387 S C 1.896 176.715 174.600 0.364 0.000 1.028 387 S CA 1.001 59.387 58.200 0.309 0.000 1.000 387 S CB -0.260 63.171 63.200 0.385 0.000 0.797 387 S HN 0.180 nan 8.310 nan 0.000 0.487 388 I N 0.798 121.456 120.570 0.146 0.000 2.235 388 I HA -0.087 4.083 4.170 -0.000 0.000 0.241 388 I C 2.650 178.840 176.117 0.123 0.000 1.085 388 I CA 0.993 62.267 61.300 -0.045 0.000 1.378 388 I CB -0.582 37.196 38.000 -0.370 0.000 1.076 388 I HN 0.236 nan 8.210 nan 0.000 0.415 389 A N 0.678 123.612 122.820 0.192 0.000 1.917 389 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 389 A C 1.938 179.662 177.584 0.233 0.000 1.182 389 A CA 2.241 54.378 52.037 0.166 0.000 0.633 389 A CB -0.762 18.411 19.000 0.287 0.000 0.819 389 A HN 0.365 nan 8.150 nan 0.000 0.448 390 D N -1.462 119.096 120.400 0.263 0.000 2.205 390 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 390 D C 1.723 178.174 176.300 0.252 0.000 1.002 390 D CA 2.071 56.218 54.000 0.246 0.000 0.848 390 D CB -0.719 40.234 40.800 0.254 0.000 0.975 390 D HN 0.601 nan 8.370 nan 0.000 0.449 391 Y N 0.537 120.930 120.300 0.156 0.000 2.128 391 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 391 Y C 2.482 178.469 175.900 0.146 0.000 1.154 391 Y CA 2.432 60.611 58.100 0.132 0.000 1.149 391 Y CB -0.498 38.109 38.460 0.245 0.000 0.976 391 Y HN 0.161 nan 8.280 nan 0.000 0.505 392 H N -0.256 118.999 119.070 0.308 0.000 2.340 392 H HA -0.257 4.299 4.556 -0.000 0.000 0.294 392 H C 1.353 176.694 175.328 0.021 0.000 1.056 392 H CA 2.422 58.525 56.048 0.092 0.000 1.185 392 H CB -1.223 28.379 29.762 -0.267 0.000 1.379 392 H HN 0.370 nan 8.280 nan 0.000 0.540 393 F N -0.143 119.651 119.950 -0.261 0.000 2.733 393 F HA 0.174 4.701 4.527 -0.000 0.000 0.301 393 F C -0.037 175.666 175.800 -0.163 0.000 1.240 393 F CA -0.455 57.347 58.000 -0.329 0.000 1.432 393 F CB 0.155 39.059 39.000 -0.160 0.000 1.089 393 F HN 0.019 nan 8.300 nan 0.000 0.533 414 F N 1.849 121.870 119.950 0.118 0.000 2.399 414 F HA 0.373 4.900 4.527 -0.000 0.000 0.328 414 F C 0.297 176.091 175.800 -0.011 0.000 1.084 414 F CA -0.688 57.325 58.000 0.023 0.000 1.053 414 F CB 1.715 40.642 39.000 -0.122 0.000 1.209 414 F HN 0.752 nan 8.300 nan 0.000 0.502 415 D N 0.945 121.358 120.400 0.022 0.000 2.468 415 D HA 0.098 4.737 4.640 -0.000 0.000 0.243 415 D C -0.452 175.683 176.300 -0.274 0.000 0.994 415 D CA 1.090 55.038 54.000 -0.088 0.000 0.932 415 D CB 0.192 40.987 40.800 -0.008 0.000 1.078 415 D HN 0.499 nan 8.370 nan 0.000 0.473 416 K N -0.757 119.345 120.400 -0.497 0.000 2.575 416 K HA 0.260 4.580 4.320 -0.000 0.000 0.279 416 K C -0.200 175.955 176.600 -0.742 0.000 0.969 416 K CA -0.770 55.216 56.287 -0.502 0.000 0.868 416 K CB 1.643 33.983 32.500 -0.267 0.000 1.457 416 K HN -0.150 nan 8.250 nan 0.000 0.426 417 Q N 0.882 120.302 119.800 -0.633 0.000 2.389 417 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 417 Q C 0.974 176.839 176.000 -0.225 0.000 0.944 417 Q CA 1.552 57.060 55.803 -0.491 0.000 0.908 417 Q CB -0.279 28.258 28.738 -0.334 0.000 1.002 417 Q HN 0.959 nan 8.270 nan 0.000 0.493 418 G N 1.091 109.736 108.800 -0.258 0.000 2.692 418 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.339 418 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.339 418 G C 0.501 175.282 174.900 -0.199 0.000 1.226 418 G CA 0.972 45.858 45.100 -0.356 0.000 0.979 418 G HN 0.510 nan 8.290 nan 0.000 0.549 419 F N 2.144 122.092 119.950 -0.003 0.000 2.746 419 F HA 0.276 4.803 4.527 -0.000 0.000 0.297 419 F C 1.829 177.618 175.800 -0.018 0.000 1.113 419 F CA -0.160 57.809 58.000 -0.053 0.000 1.367 419 F CB 0.185 39.080 39.000 -0.175 0.000 1.111 419 F HN 0.059 nan 8.300 nan 0.000 0.590 420 R N 0.327 120.957 120.500 0.218 0.000 2.623 420 R HA 0.006 4.346 4.340 -0.000 0.000 0.271 420 R C 0.392 176.841 176.300 0.249 0.000 1.043 420 R CA -0.146 56.094 56.100 0.233 0.000 1.083 420 R CB 0.266 30.705 30.300 0.231 0.000 0.974 420 R HN 0.068 nan 8.270 nan 0.000 0.436 421 F N 1.260 121.307 119.950 0.163 0.000 2.098 421 F HA -0.099 4.428 4.527 -0.000 0.000 0.294 421 F C 0.939 176.845 175.800 0.176 0.000 1.107 421 F CA 1.259 59.356 58.000 0.163 0.000 1.234 421 F CB 0.022 39.070 39.000 0.080 0.000 1.002 421 F HN 0.522 nan 8.300 nan 0.000 0.472 422 E N -0.691 119.709 120.200 0.333 0.000 2.602 422 E HA 0.521 4.871 4.350 -0.000 0.000 0.255 422 E C 0.737 177.471 176.600 0.224 0.000 1.268 422 E CA 0.008 56.553 56.400 0.242 0.000 1.007 422 E CB -0.199 29.613 29.700 0.187 0.000 1.208 422 E HN 0.277 nan 8.360 nan 0.000 0.584 423 G N -0.774 108.146 108.800 0.200 0.000 2.568 423 G HA2 0.086 4.046 3.960 -0.000 0.000 0.222 423 G HA3 0.086 4.046 3.960 -0.000 0.000 0.222 423 G C -0.911 174.075 174.900 0.143 0.000 1.321 423 G CA -0.285 44.910 45.100 0.159 0.000 0.893 423 G HN 0.982 nan 8.290 nan 0.000 0.569 424 F N -3.078 117.006 119.950 0.224 0.000 2.725 424 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 424 F C -2.874 172.871 175.800 -0.093 0.000 1.132 424 F CA -2.103 55.921 58.000 0.040 0.000 0.957 424 F CB 0.692 39.723 39.000 0.051 0.000 1.286 424 F HN 0.603 nan 8.300 nan 0.000 0.440 425 P HA 0.326 nan 4.420 nan 0.000 0.272 425 P C -0.358 176.986 177.300 0.074 0.000 1.223 425 P CA 0.054 63.107 63.100 -0.078 0.000 0.784 425 P CB 1.384 33.016 31.700 -0.113 0.000 0.923 426 T N -1.822 112.698 114.554 -0.056 0.000 2.841 426 T HA 0.403 4.753 4.350 -0.000 0.000 0.276 426 T C 0.931 175.717 174.700 0.143 0.000 1.003 426 T CA -0.433 61.695 62.100 0.048 0.000 0.995 426 T CB 0.121 68.939 68.868 -0.084 0.000 1.260 426 T HN 0.007 nan 8.240 nan 0.000 0.581 427 F N 0.479 120.318 119.950 -0.185 0.000 2.216 427 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 427 F C 2.449 177.935 175.800 -0.524 0.000 1.085 427 F CA 0.713 58.540 58.000 -0.288 0.000 1.326 427 F CB -1.108 37.735 39.000 -0.262 0.000 1.027 427 F HN 0.613 nan 8.300 nan 0.000 0.497 428 K N 0.943 121.132 120.400 -0.352 0.000 2.020 428 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 428 K C 1.691 178.155 176.600 -0.226 0.000 1.050 428 K CA 2.131 58.151 56.287 -0.445 0.000 0.929 428 K CB -0.460 31.907 32.500 -0.223 0.000 0.714 428 K HN 0.107 nan 8.250 nan 0.000 0.443 429 D N 0.305 120.618 120.400 -0.145 0.000 2.092 429 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 429 D C 1.938 178.211 176.300 -0.046 0.000 0.994 429 D CA 1.690 55.632 54.000 -0.098 0.000 0.828 429 D CB -0.561 40.165 40.800 -0.124 0.000 0.963 429 D HN 0.393 nan 8.370 nan 0.000 0.450 430 A N 1.017 123.840 122.820 0.005 0.000 1.940 430 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 430 A C 2.320 180.041 177.584 0.228 0.000 1.190 430 A CA 1.566 53.715 52.037 0.187 0.000 0.647 430 A CB -0.920 18.087 19.000 0.012 0.000 0.821 430 A HN 0.198 nan 8.150 nan 0.000 0.457 431 I N 0.070 120.634 120.570 -0.009 0.000 2.113 431 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 431 I C 2.367 178.544 176.117 0.100 0.000 1.070 431 I CA 1.371 62.670 61.300 -0.001 0.000 1.332 431 I CB -0.182 37.730 38.000 -0.145 0.000 1.044 431 I HN 0.396 nan 8.210 nan 0.000 0.402 432 I N -0.458 120.126 120.570 0.023 0.000 2.091 432 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 432 I C 2.514 178.683 176.117 0.086 0.000 1.061 432 I CA 1.396 62.704 61.300 0.013 0.000 1.317 432 I CB -1.026 36.937 38.000 -0.061 0.000 1.031 432 I HN 0.280 nan 8.210 nan 0.000 0.401 433 L N 0.941 122.216 121.223 0.086 0.000 1.963 433 L HA -0.304 4.035 4.340 -0.000 0.000 0.220 433 L C 2.559 179.554 176.870 0.208 0.000 1.076 433 L CA 2.199 57.081 54.840 0.069 0.000 0.772 433 L CB -1.244 40.713 42.059 -0.170 0.000 0.892 433 L HN 0.192 nan 8.230 nan 0.000 0.435 434 H N -0.703 118.528 119.070 0.269 0.000 2.267 434 H HA -0.254 4.302 4.556 -0.000 0.000 0.291 434 H C 2.456 177.869 175.328 0.142 0.000 1.094 434 H CA 2.650 58.840 56.048 0.236 0.000 1.227 434 H CB -0.066 29.784 29.762 0.146 0.000 1.351 434 H HN 0.226 nan 8.280 nan 0.000 0.483 435 R N -0.442 120.203 120.500 0.242 0.000 2.096 435 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 435 R C 2.323 178.704 176.300 0.134 0.000 1.139 435 R CA 1.515 57.706 56.100 0.152 0.000 0.952 435 R CB -0.505 29.857 30.300 0.103 0.000 0.854 435 R HN 0.300 nan 8.270 nan 0.000 0.436 436 L N 0.268 121.572 121.223 0.135 0.000 2.201 436 L HA -0.037 4.302 4.340 -0.000 0.000 0.212 436 L C 1.643 178.603 176.870 0.149 0.000 1.105 436 L CA 1.572 56.496 54.840 0.141 0.000 0.775 436 L CB -0.042 42.108 42.059 0.151 0.000 0.913 436 L HN 0.174 nan 8.230 nan 0.000 0.440 437 I N -0.629 120.035 120.570 0.156 0.000 2.406 437 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 437 I C 2.090 178.363 176.117 0.259 0.000 1.122 437 I CA 1.015 62.426 61.300 0.185 0.000 1.431 437 I CB -0.458 37.651 38.000 0.183 0.000 1.087 437 I HN 0.239 nan 8.210 nan 0.000 0.424 438 D N 1.286 121.813 120.400 0.211 0.000 2.133 438 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 438 D C 2.240 178.663 176.300 0.205 0.000 0.997 438 D CA 1.632 55.761 54.000 0.215 0.000 0.840 438 D CB 0.007 40.883 40.800 0.127 0.000 0.947 438 D HN 0.295 nan 8.370 nan 0.000 0.452 439 A N 0.117 123.026 122.820 0.148 0.000 1.869 439 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 439 A C 2.626 180.267 177.584 0.095 0.000 1.203 439 A CA 2.537 54.642 52.037 0.113 0.000 0.638 439 A CB -1.158 17.907 19.000 0.109 0.000 0.831 439 A HN 0.195 nan 8.150 nan 0.000 0.450 440 V N -1.173 118.789 119.914 0.079 0.000 2.231 440 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 440 V C 2.326 178.337 176.094 -0.137 0.000 1.058 440 V CA 2.516 64.796 62.300 -0.034 0.000 1.022 440 V CB -1.224 30.499 31.823 -0.167 0.000 0.640 440 V HN 0.550 nan 8.190 nan 0.000 0.445 441 F N -0.081 119.869 119.950 -0.000 0.000 2.043 441 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 441 F C 2.763 178.557 175.800 -0.009 0.000 1.121 441 F CA 2.224 60.213 58.000 -0.019 0.000 1.199 441 F CB -0.470 38.514 39.000 -0.027 0.000 0.968 441 F HN -0.102 nan 8.300 nan 0.000 0.478 442 R N -0.202 120.408 120.500 0.183 0.000 2.105 442 R HA -0.192 4.147 4.340 -0.000 0.000 0.239 442 R C 2.565 178.898 176.300 0.055 0.000 1.135 442 R CA 1.512 57.674 56.100 0.104 0.000 0.967 442 R CB -0.559 29.792 30.300 0.085 0.000 0.861 442 R HN 0.302 nan 8.270 nan 0.000 0.442 443 S N 0.736 116.458 115.700 0.036 0.000 2.338 443 S HA -0.204 4.266 4.470 -0.000 0.000 0.218 443 S C 1.670 176.261 174.600 -0.014 0.000 1.032 443 S CA 1.905 60.107 58.200 0.004 0.000 0.999 443 S CB -0.382 62.812 63.200 -0.009 0.000 0.905 443 S HN 0.450 nan 8.310 nan 0.000 0.439 444 D N 0.893 121.270 120.400 -0.037 0.000 2.108 444 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 444 D C 2.070 178.365 176.300 -0.007 0.000 0.995 444 D CA 2.129 56.104 54.000 -0.041 0.000 0.834 444 D CB -0.573 40.179 40.800 -0.079 0.000 0.967 444 D HN 0.515 nan 8.370 nan 0.000 0.446 445 K N -0.003 120.411 120.400 0.023 0.000 2.001 445 K HA -0.275 4.045 4.320 -0.000 0.000 0.223 445 K C 2.252 178.862 176.600 0.016 0.000 1.055 445 K CA 2.141 58.447 56.287 0.031 0.000 0.965 445 K CB -0.257 32.273 32.500 0.050 0.000 0.730 445 K HN 0.248 nan 8.250 nan 0.000 0.449 446 E N 0.116 120.326 120.200 0.018 0.000 2.333 446 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 446 E C -0.303 176.297 176.600 0.000 0.000 1.007 446 E CA 0.616 57.022 56.400 0.010 0.000 0.845 446 E CB 0.080 29.788 29.700 0.014 0.000 0.766 446 E HN 0.303 nan 8.360 nan 0.000 0.507 447 E N 0.360 120.557 120.200 -0.006 0.000 2.252 447 E HA -0.214 4.136 4.350 -0.000 0.000 0.218 447 E C -0.800 175.790 176.600 -0.016 0.000 1.253 447 E CA 0.709 57.100 56.400 -0.015 0.000 0.705 447 E CB -0.620 29.073 29.700 -0.012 0.000 1.172 447 E HN 0.033 nan 8.360 nan 0.000 0.369 448 K N -0.843 119.546 120.400 -0.018 0.000 2.399 448 K HA 0.574 4.894 4.320 -0.000 0.000 0.260 448 K C -0.808 175.775 176.600 -0.028 0.000 1.049 448 K CA -0.782 55.495 56.287 -0.017 0.000 0.890 448 K CB 2.091 34.587 32.500 -0.007 0.000 1.430 448 K HN -0.046 nan 8.250 nan 0.000 0.459 449 T N 1.929 116.467 114.554 -0.027 0.000 2.791 449 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 449 T C -0.837 173.852 174.700 -0.017 0.000 0.999 449 T CA -0.586 61.491 62.100 -0.038 0.000 0.952 449 T CB 0.259 69.097 68.868 -0.049 0.000 0.938 449 T HN 0.241 nan 8.240 nan 0.000 0.444 450 L N 2.930 124.147 121.223 -0.010 0.000 2.325 450 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 450 L C 0.261 177.147 176.870 0.027 0.000 1.023 450 L CA -1.073 53.775 54.840 0.012 0.000 0.811 450 L CB 1.100 43.172 42.059 0.023 0.000 1.249 450 L HN 0.488 nan 8.230 nan 0.000 0.431 451 D N 1.499 121.921 120.400 0.037 0.000 2.325 451 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 451 D C -0.183 176.159 176.300 0.070 0.000 1.196 451 D CA -0.222 53.810 54.000 0.055 0.000 0.866 451 D CB 1.203 42.032 40.800 0.048 0.000 1.101 451 D HN 0.239 nan 8.370 nan 0.000 0.476 452 V N 3.960 123.935 119.914 0.102 0.000 2.966 452 V HA 0.075 4.195 4.120 -0.000 0.000 0.378 452 V C 1.090 177.248 176.094 0.107 0.000 1.279 452 V CA 0.267 62.635 62.300 0.113 0.000 1.439 452 V CB -0.338 31.582 31.823 0.162 0.000 1.451 452 V HN 0.699 nan 8.190 nan 0.000 0.570 453 S N -1.160 114.587 115.700 0.078 0.000 2.574 453 S HA 0.289 4.759 4.470 -0.000 0.000 0.242 453 S C 1.036 175.651 174.600 0.026 0.000 0.982 453 S CA -0.360 57.878 58.200 0.063 0.000 0.977 453 S CB 0.366 63.610 63.200 0.074 0.000 0.814 453 S HN 0.416 nan 8.310 nan 0.000 0.464 454 K N 1.125 121.533 120.400 0.014 0.000 2.474 454 K HA 0.393 4.712 4.320 -0.000 0.000 0.202 454 K C 1.506 178.090 176.600 -0.025 0.000 1.248 454 K CA 0.578 56.865 56.287 0.001 0.000 0.946 454 K CB -0.368 32.141 32.500 0.015 0.000 1.102 454 K HN 0.385 nan 8.250 nan 0.000 0.541 455 I N 0.998 121.552 120.570 -0.027 0.000 2.103 455 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 455 I C 1.871 177.911 176.117 -0.129 0.000 1.036 455 I CA 2.058 63.328 61.300 -0.051 0.000 1.300 455 I CB -0.951 37.036 38.000 -0.022 0.000 1.010 455 I HN 0.118 nan 8.210 nan 0.000 0.406 456 M N 0.634 120.075 119.600 -0.265 0.000 2.699 456 M HA 0.040 4.520 4.480 -0.000 0.000 0.253 456 M C 0.896 177.104 176.300 -0.153 0.000 1.062 456 M CA 1.360 56.437 55.300 -0.371 0.000 1.050 456 M CB -1.990 30.225 32.600 -0.641 0.000 1.380 456 M HN 0.447 nan 8.290 nan 0.000 0.520 457 I N 0.000 120.525 120.570 -0.074 0.000 2.984 457 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 457 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 457 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494