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 2vp1_1_A DATA FIRST_RESID 34 DATA SEQUENCE RTINLYSSRH YNTDDALYDA FGEVNLIEAS AEELIERIQS EGANSPGDIL DATA SEQUENCE FTVDAGMLWR AEQAGLFQPV RSGKLNERIP ENLRHPDGLW YGFTQRARVL DATA SEQUENCE YYSRDRVNPA DLSTYEALAD PQWRGKILVR PSSNVYNLSL TASRIAIHGE DATA SEQUENCE PETRRWLQGL VGNFARQPEG NDTAQIRAIA AGIGDVAIAN SYYYIRLQKS DATA SEQUENCE TDPADQEVVE KVSLFFPNTG SGERGTHVNV SGAGVLKNAP NRDAAIAFLE DATA SEQUENCE YLASDDAQRY FAEGNNEYPV IPGVPIDPVL AAHGQLKGDP LNVSNLGRYQ DATA SEQUENCE PDSARLMNEV GWQ 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.223 176.300 -0.129 0.000 0.893 34 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 34 R CB 0.000 30.071 30.300 -0.382 0.000 0.687 35 T N 2.077 116.636 114.554 0.008 0.000 2.971 35 T HA 0.714 5.014 4.350 -0.083 0.000 0.304 35 T C -0.242 174.514 174.700 0.093 0.000 1.038 35 T CA -0.755 61.380 62.100 0.058 0.000 1.007 35 T CB 1.163 70.039 68.868 0.013 0.000 1.055 35 T HN 0.435 nan 8.240 nan 0.000 0.451 36 I N 0.572 121.201 120.570 0.097 0.000 2.892 36 I HA 0.719 4.839 4.170 -0.083 0.000 0.306 36 I C -1.009 175.086 176.117 -0.037 0.000 1.078 36 I CA -1.278 60.028 61.300 0.009 0.000 1.032 36 I CB 2.330 40.272 38.000 -0.097 0.000 1.229 36 I HN 0.437 nan 8.210 nan 0.000 0.435 37 N N 4.170 122.849 118.700 -0.035 0.000 2.501 37 N HA 0.416 5.106 4.740 -0.083 0.000 0.245 37 N C -1.315 174.206 175.510 0.019 0.000 0.974 37 N CA -0.286 52.772 53.050 0.013 0.000 0.941 37 N CB 1.908 40.449 38.487 0.090 0.000 1.122 37 N HN 0.561 nan 8.380 nan 0.000 0.507 38 L N 3.318 124.511 121.223 -0.051 0.000 2.272 38 L HA 0.394 4.684 4.340 -0.083 0.000 0.289 38 L C -1.128 175.815 176.870 0.122 0.000 1.032 38 L CA -0.607 54.182 54.840 -0.086 0.000 0.810 38 L CB 0.249 42.079 42.059 -0.382 0.000 1.205 38 L HN 0.411 nan 8.230 nan 0.000 0.422 39 Y N 3.948 124.210 120.300 -0.063 0.000 2.454 39 Y HA 0.412 4.912 4.550 -0.083 0.000 0.345 39 Y C 0.536 176.471 175.900 0.059 0.000 0.970 39 Y CA -0.318 57.779 58.100 -0.005 0.000 1.204 39 Y CB 1.417 39.882 38.460 0.008 0.000 1.122 39 Y HN 0.650 nan 8.280 nan 0.000 0.514 40 S N 1.451 117.225 115.700 0.123 0.000 2.502 40 S HA 0.194 4.614 4.470 -0.083 0.000 0.304 40 S C 0.567 175.211 174.600 0.074 0.000 1.097 40 S CA -0.602 57.678 58.200 0.133 0.000 1.045 40 S CB 0.962 64.234 63.200 0.119 0.000 1.019 40 S HN 0.725 nan 8.310 nan 0.000 0.481 41 S N 4.310 120.053 115.700 0.071 0.000 2.556 41 S HA 0.283 4.703 4.470 -0.083 0.000 0.216 41 S C 0.586 175.176 174.600 -0.017 0.000 0.970 41 S CA -0.425 57.801 58.200 0.043 0.000 0.912 41 S CB -0.024 63.213 63.200 0.062 0.000 0.790 41 S HN 0.699 nan 8.310 nan 0.000 0.504 42 R N 1.910 122.340 120.500 -0.116 0.000 2.784 42 R HA 0.143 4.433 4.340 -0.083 0.000 0.266 42 R C 0.348 176.448 176.300 -0.334 0.000 1.044 42 R CA 0.535 56.445 56.100 -0.317 0.000 1.151 42 R CB 0.039 30.209 30.300 -0.217 0.000 1.037 42 R HN 0.649 nan 8.270 nan 0.000 0.478 43 H N 0.619 119.351 119.070 -0.563 0.000 2.901 43 H HA 0.189 4.705 4.556 -0.067 0.000 0.227 43 H C -1.314 173.666 175.328 -0.581 0.000 1.390 43 H CA -0.447 55.322 56.048 -0.465 0.000 1.120 43 H CB -0.126 29.438 29.762 -0.329 0.000 2.131 43 H HN 0.433 nan 8.280 nan 0.000 0.549 44 Y N 0.778 121.163 120.300 0.141 0.000 2.326 44 Y HA 0.260 4.758 4.550 -0.087 0.000 0.329 44 Y C 0.980 176.949 175.900 0.115 0.000 0.973 44 Y CA -1.163 57.026 58.100 0.148 0.000 1.162 44 Y CB 1.054 39.570 38.460 0.094 0.000 1.147 44 Y HN 0.093 nan 8.280 nan 0.000 0.456 45 N N 0.670 119.510 118.700 0.234 0.000 2.272 45 N HA -0.149 4.541 4.740 -0.083 0.000 0.185 45 N C 1.768 177.353 175.510 0.127 0.000 1.014 45 N CA 1.897 55.039 53.050 0.153 0.000 0.870 45 N CB -0.138 38.424 38.487 0.125 0.000 0.975 45 N HN 0.817 nan 8.380 nan 0.000 0.433 46 T N -2.434 112.225 114.554 0.176 0.000 3.113 46 T HA -0.007 4.293 4.350 -0.083 0.000 0.263 46 T C 1.161 175.893 174.700 0.053 0.000 1.143 46 T CA 0.574 62.771 62.100 0.162 0.000 1.090 46 T CB 0.047 69.069 68.868 0.256 0.000 0.922 46 T HN -0.093 nan 8.240 nan 0.000 0.521 47 D N 1.747 122.151 120.400 0.008 0.000 2.178 47 D HA -0.052 4.538 4.640 -0.083 0.000 0.202 47 D C 1.777 177.644 176.300 -0.722 0.000 0.974 47 D CA 0.682 54.459 54.000 -0.372 0.000 0.841 47 D CB -0.290 40.375 40.800 -0.225 0.000 0.953 47 D HN 0.378 nan 8.370 nan 0.000 0.478 48 D N 0.440 120.658 120.400 -0.302 0.000 2.116 48 D HA -0.167 4.423 4.640 -0.083 0.000 0.193 48 D C 1.982 178.186 176.300 -0.160 0.000 0.998 48 D CA 1.428 55.356 54.000 -0.120 0.000 0.836 48 D CB -0.339 40.479 40.800 0.029 0.000 0.951 48 D HN 0.168 nan 8.370 nan 0.000 0.449 49 A N 0.654 123.354 122.820 -0.200 0.000 1.978 49 A HA -0.165 4.105 4.320 -0.083 0.000 0.220 49 A C 2.189 179.616 177.584 -0.262 0.000 1.170 49 A CA 1.172 53.102 52.037 -0.178 0.000 0.636 49 A CB -0.664 18.245 19.000 -0.152 0.000 0.810 49 A HN 0.270 nan 8.150 nan 0.000 0.448 50 L N -1.409 119.487 121.223 -0.545 0.000 2.027 50 L HA -0.124 4.166 4.340 -0.083 0.000 0.206 50 L C 2.303 179.152 176.870 -0.035 0.000 1.074 50 L CA 1.934 56.477 54.840 -0.494 0.000 0.745 50 L CB -0.778 40.717 42.059 -0.941 0.000 0.898 50 L HN 0.442 nan 8.230 nan 0.000 0.433 51 Y N 0.128 120.460 120.300 0.054 0.000 2.145 51 Y HA -0.199 4.300 4.550 -0.084 0.000 0.286 51 Y C 2.529 178.505 175.900 0.128 0.000 1.145 51 Y CA 1.065 59.266 58.100 0.168 0.000 1.148 51 Y CB -1.391 37.167 38.460 0.163 0.000 0.981 51 Y HN 0.258 nan 8.280 nan 0.000 0.507 52 D N -0.134 120.383 120.400 0.195 0.000 2.149 52 D HA -0.160 4.430 4.640 -0.083 0.000 0.198 52 D C 2.240 178.569 176.300 0.048 0.000 0.990 52 D CA 1.528 55.588 54.000 0.100 0.000 0.839 52 D CB -0.546 40.284 40.800 0.051 0.000 0.948 52 D HN 0.322 nan 8.370 nan 0.000 0.460 53 A N -0.391 122.453 122.820 0.041 0.000 2.125 53 A HA -0.116 4.154 4.320 -0.083 0.000 0.219 53 A C 1.894 179.420 177.584 -0.096 0.000 1.156 53 A CA 0.711 52.760 52.037 0.020 0.000 0.671 53 A CB -0.639 18.419 19.000 0.098 0.000 0.794 53 A HN 0.300 nan 8.150 nan 0.000 0.459 54 F N -0.866 118.871 119.950 -0.354 0.000 2.274 54 F HA 0.432 4.909 4.527 -0.082 0.000 0.288 54 F C 1.123 176.773 175.800 -0.249 0.000 1.069 54 F CA 1.275 58.910 58.000 -0.609 0.000 1.343 54 F CB 0.165 38.697 39.000 -0.781 0.000 1.089 54 F HN 0.389 nan 8.300 nan 0.000 0.517 55 G N -0.072 108.615 108.800 -0.188 0.000 2.455 55 G HA2 0.053 3.963 3.960 -0.083 0.000 0.223 55 G HA3 0.053 3.963 3.960 -0.083 0.000 0.223 55 G C -1.461 173.435 174.900 -0.006 0.000 1.226 55 G CA -0.652 44.303 45.100 -0.241 0.000 0.948 55 G HN 0.106 nan 8.290 nan 0.000 0.478 56 E N 0.216 120.405 120.200 -0.019 0.000 2.180 56 E HA 0.465 4.765 4.350 -0.083 0.000 0.283 56 E C -0.851 175.802 176.600 0.088 0.000 1.061 56 E CA -0.197 56.223 56.400 0.033 0.000 0.861 56 E CB 0.998 30.699 29.700 0.001 0.000 1.056 56 E HN 0.274 nan 8.360 nan 0.000 0.407 57 V N 6.096 126.061 119.914 0.086 0.000 2.357 57 V HA 0.173 4.243 4.120 -0.083 0.000 0.281 57 V C -0.271 175.801 176.094 -0.036 0.000 1.015 57 V CA -1.080 61.239 62.300 0.032 0.000 0.827 57 V CB 1.228 33.075 31.823 0.040 0.000 1.018 57 V HN 0.601 nan 8.190 nan 0.000 0.432 58 N N 4.358 123.029 118.700 -0.048 0.000 2.411 58 N HA 0.283 4.973 4.740 -0.083 0.000 0.259 58 N C -0.650 174.802 175.510 -0.096 0.000 1.103 58 N CA -0.456 52.563 53.050 -0.051 0.000 0.954 58 N CB 1.758 40.231 38.487 -0.024 0.000 1.085 58 N HN 0.335 nan 8.380 nan 0.000 0.485 59 L N 3.637 124.800 121.223 -0.100 0.000 2.290 59 L HA 0.367 4.657 4.340 -0.083 0.000 0.284 59 L C 0.066 176.856 176.870 -0.133 0.000 1.078 59 L CA -0.385 54.379 54.840 -0.127 0.000 0.815 59 L CB 0.542 42.553 42.059 -0.080 0.000 1.162 59 L HN 0.372 nan 8.230 nan 0.000 0.435 60 I N 4.105 124.553 120.570 -0.204 0.000 2.428 60 I HA 0.248 4.368 4.170 -0.083 0.000 0.279 60 I C -0.049 175.912 176.117 -0.259 0.000 1.040 60 I CA -0.036 61.060 61.300 -0.340 0.000 1.171 60 I CB 0.657 38.186 38.000 -0.785 0.000 1.312 60 I HN 0.517 nan 8.210 nan 0.000 0.470 61 E N 5.473 125.586 120.200 -0.145 0.000 2.133 61 E HA 0.838 5.139 4.350 -0.083 0.000 0.274 61 E C -0.517 176.047 176.600 -0.060 0.000 0.930 61 E CA -0.605 55.754 56.400 -0.069 0.000 0.770 61 E CB 2.098 31.788 29.700 -0.016 0.000 1.104 61 E HN 0.624 nan 8.360 nan 0.000 0.403 62 A N 2.013 124.810 122.820 -0.039 0.000 2.506 62 A HA 0.571 4.841 4.320 -0.083 0.000 0.305 62 A C -0.703 176.879 177.584 -0.003 0.000 1.166 62 A CA -0.777 51.243 52.037 -0.028 0.000 0.638 62 A CB 0.801 19.773 19.000 -0.047 0.000 1.336 62 A HN 0.567 nan 8.150 nan 0.000 0.493 63 S N 0.133 115.829 115.700 -0.007 0.000 2.572 63 S HA 0.473 4.893 4.470 -0.083 0.000 0.279 63 S C 1.351 175.962 174.600 0.018 0.000 1.341 63 S CA 0.300 58.500 58.200 -0.000 0.000 1.043 63 S CB 1.138 64.326 63.200 -0.019 0.000 0.887 63 S HN 2.204 nan 8.310 nan 0.000 0.516 64 A N 1.918 124.757 122.820 0.031 0.000 1.884 64 A HA -0.227 4.043 4.320 -0.083 0.000 0.219 64 A C 2.149 179.756 177.584 0.038 0.000 1.197 64 A CA 2.068 54.136 52.037 0.051 0.000 0.637 64 A CB -1.388 17.645 19.000 0.056 0.000 0.827 64 A HN 1.037 nan 8.150 nan 0.000 0.450 65 E N -0.546 119.665 120.200 0.019 0.000 2.049 65 E HA -0.313 3.987 4.350 -0.083 0.000 0.198 65 E C 2.042 178.649 176.600 0.011 0.000 1.007 65 E CA 1.821 58.228 56.400 0.011 0.000 0.809 65 E CB -0.188 29.512 29.700 -0.000 0.000 0.749 65 E HN 0.659 nan 8.360 nan 0.000 0.450 66 E N 0.642 120.846 120.200 0.008 0.000 2.118 66 E HA -0.177 4.123 4.350 -0.083 0.000 0.195 66 E C 2.143 178.758 176.600 0.025 0.000 0.992 66 E CA 1.274 57.678 56.400 0.006 0.000 0.804 66 E CB -0.371 29.325 29.700 -0.008 0.000 0.741 66 E HN 0.387 nan 8.360 nan 0.000 0.458 67 L N -0.061 121.189 121.223 0.046 0.000 2.093 67 L HA -0.077 4.213 4.340 -0.083 0.000 0.208 67 L C 2.560 179.499 176.870 0.115 0.000 1.085 67 L CA 0.981 55.889 54.840 0.114 0.000 0.755 67 L CB -0.372 41.781 42.059 0.156 0.000 0.904 67 L HN 0.198 nan 8.230 nan 0.000 0.435 68 I N -0.252 120.348 120.570 0.050 0.000 2.202 68 I HA -0.259 3.861 4.170 -0.083 0.000 0.242 68 I C 2.421 178.535 176.117 -0.005 0.000 1.091 68 I CA 1.322 62.621 61.300 -0.001 0.000 1.368 68 I CB -0.262 37.725 38.000 -0.021 0.000 1.058 68 I HN 0.263 nan 8.210 nan 0.000 0.410 69 E N 0.369 120.573 120.200 0.006 0.000 2.110 69 E HA -0.263 4.037 4.350 -0.083 0.000 0.193 69 E C 2.256 178.863 176.600 0.013 0.000 0.988 69 E CA 0.956 57.356 56.400 0.001 0.000 0.804 69 E CB -0.085 29.616 29.700 0.001 0.000 0.745 69 E HN 0.346 nan 8.360 nan 0.000 0.458 70 R N 0.845 121.370 120.500 0.041 0.000 2.062 70 R HA -0.108 4.182 4.340 -0.083 0.000 0.231 70 R C 2.301 178.650 176.300 0.081 0.000 1.136 70 R CA 1.162 57.305 56.100 0.071 0.000 0.948 70 R CB -0.194 30.171 30.300 0.109 0.000 0.845 70 R HN 0.093 nan 8.270 nan 0.000 0.430 71 I N 0.985 121.603 120.570 0.079 0.000 2.264 71 I HA -0.328 3.792 4.170 -0.083 0.000 0.248 71 I C 2.541 178.628 176.117 -0.050 0.000 1.111 71 I CA 1.497 62.780 61.300 -0.027 0.000 1.382 71 I CB -0.301 37.615 38.000 -0.139 0.000 1.060 71 I HN 0.366 nan 8.210 nan 0.000 0.418 72 Q N 0.333 120.108 119.800 -0.043 0.000 2.016 72 Q HA -0.190 4.100 4.340 -0.083 0.000 0.200 72 Q C 2.511 178.494 176.000 -0.028 0.000 0.978 72 Q CA 2.176 57.951 55.803 -0.047 0.000 0.833 72 Q CB -0.235 28.475 28.738 -0.047 0.000 0.895 72 Q HN 0.625 nan 8.270 nan 0.000 0.427 73 S N 0.655 116.347 115.700 -0.012 0.000 2.400 73 S HA -0.196 4.224 4.470 -0.083 0.000 0.232 73 S C 1.602 176.199 174.600 -0.004 0.000 1.025 73 S CA 1.342 59.538 58.200 -0.007 0.000 0.993 73 S CB -0.252 62.948 63.200 0.001 0.000 0.808 73 S HN 0.315 nan 8.310 nan 0.000 0.478 74 E N 1.435 121.636 120.200 0.002 0.000 2.274 74 E HA 0.237 4.537 4.350 -0.083 0.000 0.194 74 E C 1.504 178.096 176.600 -0.012 0.000 0.996 74 E CA 0.245 56.648 56.400 0.004 0.000 0.840 74 E CB -0.540 29.174 29.700 0.023 0.000 0.772 74 E HN 0.698 nan 8.360 nan 0.000 0.491 75 G N 0.769 109.554 108.800 -0.025 0.000 2.564 75 G HA2 -0.417 3.493 3.960 -0.083 0.000 0.273 75 G HA3 -0.417 3.493 3.960 -0.083 0.000 0.273 75 G C 0.932 175.810 174.900 -0.037 0.000 1.242 75 G CA 0.246 45.327 45.100 -0.032 0.000 0.951 75 G HN 0.420 nan 8.290 nan 0.000 0.564 76 A N -0.406 122.395 122.820 -0.031 0.000 2.131 76 A HA -0.032 4.238 4.320 -0.083 0.000 0.220 76 A C 1.960 179.528 177.584 -0.027 0.000 1.158 76 A CA 2.232 54.251 52.037 -0.031 0.000 0.665 76 A CB -0.560 18.425 19.000 -0.024 0.000 0.795 76 A HN 0.740 nan 8.150 nan 0.000 0.460 77 N N -0.441 118.247 118.700 -0.021 0.000 2.398 77 N HA 0.056 4.746 4.740 -0.083 0.000 0.188 77 N C 0.357 175.861 175.510 -0.012 0.000 1.122 77 N CA 0.146 53.188 53.050 -0.013 0.000 0.866 77 N CB 0.161 38.644 38.487 -0.006 0.000 0.970 77 N HN 0.269 nan 8.380 nan 0.000 0.462 78 S N 1.910 117.594 115.700 -0.027 0.000 2.544 78 S HA 0.054 4.474 4.470 -0.083 0.000 0.290 78 S C -1.374 173.204 174.600 -0.037 0.000 1.276 78 S CA -1.288 56.893 58.200 -0.031 0.000 1.075 78 S CB 0.626 63.770 63.200 -0.093 0.000 0.849 78 S HN 0.184 nan 8.310 nan 0.000 0.494 79 P HA 0.129 nan 4.420 nan 0.000 0.245 79 P C 0.694 177.983 177.300 -0.018 0.000 1.212 79 P CA 0.053 63.162 63.100 0.015 0.000 0.774 79 P CB -0.443 31.293 31.700 0.061 0.000 0.999 80 G N 0.684 109.393 108.800 -0.152 0.000 2.380 80 G HA2 0.005 3.915 3.960 -0.083 0.000 0.242 80 G HA3 0.005 3.915 3.960 -0.083 0.000 0.242 80 G C 0.250 175.011 174.900 -0.231 0.000 1.298 80 G CA -0.159 44.706 45.100 -0.392 0.000 0.878 80 G HN 0.001 nan 8.290 nan 0.000 0.542 81 D N 0.427 120.735 120.400 -0.153 0.000 2.615 81 D HA 0.085 4.675 4.640 -0.083 0.000 0.259 81 D C 0.912 177.171 176.300 -0.068 0.000 0.999 81 D CA 0.742 54.689 54.000 -0.090 0.000 0.938 81 D CB 0.571 41.327 40.800 -0.073 0.000 1.121 81 D HN 0.197 nan 8.370 nan 0.000 0.487 82 I N 1.281 121.796 120.570 -0.092 0.000 2.689 82 I HA 0.295 4.415 4.170 -0.083 0.000 0.299 82 I C -0.790 175.373 176.117 0.076 0.000 1.059 82 I CA -0.895 60.402 61.300 -0.005 0.000 1.055 82 I CB 2.543 40.453 38.000 -0.150 0.000 1.243 82 I HN -0.156 nan 8.210 nan 0.000 0.425 83 L N 5.922 127.291 121.223 0.244 0.000 2.319 83 L HA 0.549 4.839 4.340 -0.083 0.000 0.281 83 L C -1.519 175.615 176.870 0.440 0.000 1.005 83 L CA -0.123 54.908 54.840 0.318 0.000 0.828 83 L CB 1.156 43.384 42.059 0.281 0.000 1.227 83 L HN 0.314 nan 8.230 nan 0.000 0.415 84 F N 4.810 124.900 119.950 0.234 0.000 2.375 84 F HA 0.625 5.106 4.527 -0.077 0.000 0.361 84 F C 0.169 176.099 175.800 0.216 0.000 1.117 84 F CA -0.603 57.553 58.000 0.259 0.000 1.037 84 F CB 1.209 40.379 39.000 0.283 0.000 1.192 84 F HN 0.688 nan 8.300 nan 0.000 0.452 85 T N 1.541 116.373 114.554 0.464 0.000 2.919 85 T HA 0.582 4.882 4.350 -0.083 0.000 0.282 85 T C 0.287 175.069 174.700 0.136 0.000 1.020 85 T CA -0.160 62.066 62.100 0.210 0.000 0.994 85 T CB 1.579 70.554 68.868 0.178 0.000 1.180 85 T HN 0.506 nan 8.240 nan 0.000 0.566 86 V N -1.736 118.256 119.914 0.130 0.000 3.085 86 V HA 0.499 4.570 4.120 -0.083 0.000 0.345 86 V C -0.422 175.839 176.094 0.279 0.000 1.397 86 V CA -0.175 62.247 62.300 0.203 0.000 1.165 86 V CB -0.944 31.066 31.823 0.311 0.000 1.153 86 V HN 0.967 nan 8.190 nan 0.000 0.495 87 D N -0.016 120.495 120.400 0.184 0.000 2.891 87 D HA 0.664 5.254 4.640 -0.083 0.000 0.224 87 D C 0.843 177.176 176.300 0.055 0.000 1.321 87 D CA 0.320 54.420 54.000 0.167 0.000 0.929 87 D CB 2.167 43.071 40.800 0.173 0.000 1.551 87 D HN 0.087 nan 8.370 nan 0.000 0.574 88 A N 2.922 125.750 122.820 0.014 0.000 2.019 88 A HA 0.067 4.337 4.320 -0.083 0.000 0.219 88 A C 1.994 179.556 177.584 -0.036 0.000 1.164 88 A CA 1.906 53.874 52.037 -0.114 0.000 0.644 88 A CB -0.851 18.113 19.000 -0.060 0.000 0.805 88 A HN 0.645 nan 8.150 nan 0.000 0.449 89 G N -0.658 108.176 108.800 0.057 0.000 2.433 89 G HA2 -0.227 3.683 3.960 -0.083 0.000 0.216 89 G HA3 -0.227 3.683 3.960 -0.083 0.000 0.216 89 G C 1.505 176.504 174.900 0.165 0.000 1.186 89 G CA 1.222 46.389 45.100 0.113 0.000 0.779 89 G HN 0.383 nan 8.290 nan 0.000 0.543 90 M N 0.111 119.773 119.600 0.104 0.000 2.374 90 M HA 0.170 4.600 4.480 -0.083 0.000 0.264 90 M C 2.567 178.912 176.300 0.074 0.000 1.067 90 M CA 0.632 55.989 55.300 0.094 0.000 1.103 90 M CB -0.674 31.971 32.600 0.076 0.000 1.402 90 M HN 0.199 nan 8.290 nan 0.000 0.444 91 L N -1.744 119.471 121.223 -0.012 0.000 2.027 91 L HA -0.201 4.089 4.340 -0.083 0.000 0.206 91 L C 2.417 179.254 176.870 -0.054 0.000 1.074 91 L CA 1.280 56.035 54.840 -0.143 0.000 0.745 91 L CB -0.619 41.032 42.059 -0.679 0.000 0.898 91 L HN 0.365 nan 8.230 nan 0.000 0.433 92 W N 1.208 122.405 121.300 -0.171 0.000 2.335 92 W HA -0.267 4.343 4.660 -0.084 0.000 0.311 92 W C 2.908 179.480 176.519 0.088 0.000 1.213 92 W CA 2.047 59.416 57.345 0.041 0.000 1.274 92 W CB -0.133 29.365 29.460 0.062 0.000 1.148 92 W HN -0.009 nan 8.180 nan 0.000 0.498 93 R N 0.239 120.839 120.500 0.167 0.000 2.075 93 R HA -0.143 4.147 4.340 -0.083 0.000 0.232 93 R C 2.275 178.508 176.300 -0.111 0.000 1.126 93 R CA 1.854 57.944 56.100 -0.016 0.000 0.963 93 R CB -0.810 29.556 30.300 0.110 0.000 0.858 93 R HN 0.183 nan 8.270 nan 0.000 0.435 94 A N 1.293 124.078 122.820 -0.059 0.000 1.908 94 A HA -0.210 4.060 4.320 -0.083 0.000 0.218 94 A C 2.083 179.527 177.584 -0.233 0.000 1.181 94 A CA 1.652 53.576 52.037 -0.189 0.000 0.627 94 A CB -0.620 18.236 19.000 -0.241 0.000 0.818 94 A HN 0.527 nan 8.150 nan 0.000 0.445 95 E N -0.425 119.801 120.200 0.044 0.000 2.106 95 E HA -0.200 4.100 4.350 -0.083 0.000 0.192 95 E C 1.927 178.463 176.600 -0.106 0.000 0.984 95 E CA 1.167 57.673 56.400 0.177 0.000 0.806 95 E CB -0.211 29.739 29.700 0.418 0.000 0.750 95 E HN 0.592 nan 8.360 nan 0.000 0.458 96 Q N -0.313 119.302 119.800 -0.308 0.000 2.224 96 Q HA -0.011 4.279 4.340 -0.083 0.000 0.203 96 Q C 1.868 177.730 176.000 -0.229 0.000 0.970 96 Q CA 1.108 56.680 55.803 -0.385 0.000 0.865 96 Q CB -0.150 28.175 28.738 -0.687 0.000 0.922 96 Q HN 0.308 nan 8.270 nan 0.000 0.445 97 A N -0.190 122.511 122.820 -0.199 0.000 2.206 97 A HA 0.249 4.519 4.320 -0.083 0.000 0.211 97 A C 1.341 178.840 177.584 -0.141 0.000 1.158 97 A CA 1.008 52.953 52.037 -0.154 0.000 0.761 97 A CB -0.242 18.669 19.000 -0.149 0.000 0.801 97 A HN 0.401 nan 8.150 nan 0.000 0.473 98 G N -1.138 107.576 108.800 -0.143 0.000 2.171 98 G HA2 -0.207 3.703 3.960 -0.083 0.000 0.238 98 G HA3 -0.207 3.703 3.960 -0.083 0.000 0.238 98 G C 0.521 175.332 174.900 -0.148 0.000 1.039 98 G CA 0.359 45.391 45.100 -0.113 0.000 0.759 98 G HN 0.414 nan 8.290 nan 0.000 0.501 99 L N -1.612 119.453 121.223 -0.262 0.000 2.354 99 L HA 0.381 4.671 4.340 -0.083 0.000 0.212 99 L C 1.181 177.833 176.870 -0.362 0.000 1.091 99 L CA 0.329 54.936 54.840 -0.388 0.000 0.828 99 L CB 0.041 41.741 42.059 -0.598 0.000 0.973 99 L HN 0.284 nan 8.230 nan 0.000 0.461 100 F N 0.638 120.563 119.950 -0.041 0.000 2.399 100 F HA 0.273 4.749 4.527 -0.085 0.000 0.334 100 F C 0.620 176.396 175.800 -0.039 0.000 1.097 100 F CA -0.965 57.022 58.000 -0.022 0.000 1.076 100 F CB 1.160 40.164 39.000 0.008 0.000 1.162 100 F HN -0.007 nan 8.300 nan 0.000 0.495 101 Q N 4.125 124.040 119.800 0.193 0.000 2.222 101 Q HA 0.513 4.803 4.340 -0.083 0.000 0.252 101 Q C -2.886 173.165 176.000 0.085 0.000 0.926 101 Q CA -2.222 53.638 55.803 0.096 0.000 0.899 101 Q CB 1.590 30.368 28.738 0.066 0.000 1.250 101 Q HN 0.233 nan 8.270 nan 0.000 0.441 102 P HA 0.078 nan 4.420 nan 0.000 0.275 102 P C -0.853 176.487 177.300 0.068 0.000 1.228 102 P CA -0.346 62.767 63.100 0.023 0.000 0.786 102 P CB 0.943 32.644 31.700 0.003 0.000 0.927 103 V N 3.120 123.101 119.914 0.112 0.000 2.439 103 V HA 0.194 4.264 4.120 -0.083 0.000 0.277 103 V C 0.299 176.492 176.094 0.164 0.000 1.008 103 V CA -0.544 61.840 62.300 0.140 0.000 0.846 103 V CB 1.496 33.423 31.823 0.174 0.000 1.031 103 V HN 0.357 nan 8.190 nan 0.000 0.441 104 R N 2.316 122.876 120.500 0.099 0.000 2.312 104 R HA 0.865 5.156 4.340 -0.083 0.000 0.311 104 R C 0.180 176.507 176.300 0.045 0.000 1.004 104 R CA -0.204 55.947 56.100 0.084 0.000 0.902 104 R CB 1.824 32.159 30.300 0.058 0.000 1.073 104 R HN 1.034 nan 8.270 nan 0.000 0.457 105 S N -0.153 115.561 115.700 0.024 0.000 2.550 105 S HA 0.482 4.902 4.470 -0.083 0.000 0.270 105 S C 1.171 175.769 174.600 -0.004 0.000 1.145 105 S CA -0.352 57.850 58.200 0.003 0.000 0.852 105 S CB 1.835 65.026 63.200 -0.014 0.000 1.119 105 S HN 0.686 nan 8.310 nan 0.000 0.465 106 G N 1.993 110.793 108.800 0.001 0.000 2.459 106 G HA2 -0.199 3.711 3.960 -0.083 0.000 0.217 106 G HA3 -0.199 3.711 3.960 -0.083 0.000 0.217 106 G C 1.175 176.071 174.900 -0.008 0.000 1.183 106 G CA 1.072 46.172 45.100 -0.000 0.000 0.776 106 G HN 0.769 nan 8.290 nan 0.000 0.552 107 K N -0.164 120.230 120.400 -0.011 0.000 1.987 107 K HA -0.071 4.199 4.320 -0.083 0.000 0.216 107 K C 2.673 179.252 176.600 -0.035 0.000 1.051 107 K CA 1.463 57.741 56.287 -0.015 0.000 0.942 107 K CB -0.498 31.997 32.500 -0.009 0.000 0.722 107 K HN 0.318 nan 8.250 nan 0.000 0.444 108 L N 1.099 122.274 121.223 -0.080 0.000 1.990 108 L HA -0.292 3.998 4.340 -0.083 0.000 0.213 108 L C 2.448 179.277 176.870 -0.067 0.000 1.072 108 L CA 1.429 56.173 54.840 -0.161 0.000 0.755 108 L CB -0.748 41.063 42.059 -0.412 0.000 0.889 108 L HN 0.341 nan 8.230 nan 0.000 0.432 109 N N -0.255 118.433 118.700 -0.020 0.000 2.132 109 N HA -0.235 4.455 4.740 -0.083 0.000 0.191 109 N C 1.850 177.363 175.510 0.006 0.000 1.015 109 N CA 1.833 54.894 53.050 0.018 0.000 0.864 109 N CB 0.019 38.516 38.487 0.015 0.000 1.006 109 N HN 0.261 nan 8.380 nan 0.000 0.430 110 E N -0.287 119.911 120.200 -0.003 0.000 2.190 110 E HA 0.141 4.441 4.350 -0.083 0.000 0.191 110 E C 1.918 178.518 176.600 0.000 0.000 0.978 110 E CA 0.595 56.994 56.400 -0.001 0.000 0.839 110 E CB 0.080 29.779 29.700 -0.001 0.000 0.787 110 E HN 0.550 nan 8.360 nan 0.000 0.473 111 R N -1.062 119.437 120.500 -0.002 0.000 2.265 111 R HA 0.312 4.602 4.340 -0.083 0.000 0.194 111 R C -0.060 176.246 176.300 0.009 0.000 0.931 111 R CA -0.024 56.081 56.100 0.008 0.000 1.032 111 R CB 0.403 30.713 30.300 0.017 0.000 0.980 111 R HN 0.187 nan 8.270 nan 0.000 0.497 112 I N 2.107 122.677 120.570 -0.001 0.000 2.321 112 I HA 0.227 4.347 4.170 -0.083 0.000 0.291 112 I C -2.259 173.854 176.117 -0.006 0.000 0.998 112 I CA -2.849 58.447 61.300 -0.007 0.000 1.227 112 I CB 1.379 39.372 38.000 -0.011 0.000 1.368 112 I HN -0.218 nan 8.210 nan 0.000 0.466 113 P HA 0.044 nan 4.420 nan 0.000 0.266 113 P C 0.580 177.854 177.300 -0.042 0.000 1.195 113 P CA -0.059 63.026 63.100 -0.026 0.000 0.768 113 P CB 0.717 32.401 31.700 -0.026 0.000 0.838 114 E N 3.055 123.226 120.200 -0.047 0.000 2.114 114 E HA -0.284 4.016 4.350 -0.083 0.000 0.199 114 E C 1.599 178.142 176.600 -0.094 0.000 1.008 114 E CA 2.008 58.366 56.400 -0.069 0.000 0.810 114 E CB -0.311 29.353 29.700 -0.059 0.000 0.739 114 E HN 0.494 nan 8.360 nan 0.000 0.456 115 N N 0.161 118.820 118.700 -0.069 0.000 2.354 115 N HA -0.135 4.555 4.740 -0.083 0.000 0.179 115 N C 1.113 176.601 175.510 -0.036 0.000 1.021 115 N CA 0.739 53.753 53.050 -0.059 0.000 0.887 115 N CB -0.303 38.159 38.487 -0.042 0.000 0.974 115 N HN 0.267 nan 8.380 nan 0.000 0.437 116 L N 0.800 122.005 121.223 -0.031 0.000 2.805 116 L HA 0.274 4.564 4.340 -0.083 0.000 0.237 116 L C 0.477 177.350 176.870 0.006 0.000 1.252 116 L CA -0.347 54.512 54.840 0.032 0.000 1.064 116 L CB -0.413 41.658 42.059 0.020 0.000 1.361 116 L HN 0.286 nan 8.230 nan 0.000 0.474 117 R N -2.748 117.614 120.500 -0.229 0.000 2.752 117 R HA 0.368 4.658 4.340 -0.083 0.000 0.271 117 R C -1.028 174.653 176.300 -1.032 0.000 1.026 117 R CA -0.996 54.678 56.100 -0.709 0.000 0.901 117 R CB 1.031 31.023 30.300 -0.514 0.000 1.243 117 R HN -0.061 nan 8.270 nan 0.000 0.463 118 H N 1.241 119.339 119.070 -1.621 0.000 2.646 118 H HA 0.224 4.730 4.556 -0.084 0.000 0.325 118 H C -1.741 173.204 175.328 -0.638 0.000 1.075 118 H CA -1.317 54.061 56.048 -1.117 0.000 1.421 118 H CB 1.613 30.597 29.762 -1.296 0.000 1.461 118 H HN 0.390 nan 8.280 nan 0.000 0.525 119 P HA -0.227 nan 4.420 nan 0.000 0.214 119 P C 0.637 177.860 177.300 -0.129 0.000 1.169 119 P CA 1.593 64.509 63.100 -0.305 0.000 0.908 119 P CB 0.274 31.787 31.700 -0.312 0.000 0.791 120 D N -1.945 118.498 120.400 0.072 0.000 2.378 120 D HA 0.030 4.620 4.640 -0.083 0.000 0.227 120 D C 1.327 177.613 176.300 -0.023 0.000 1.012 120 D CA 1.323 55.373 54.000 0.082 0.000 0.905 120 D CB -0.537 40.339 40.800 0.127 0.000 0.895 120 D HN 0.265 nan 8.370 nan 0.000 0.532 121 G N 1.167 109.869 108.800 -0.163 0.000 2.160 121 G HA2 -0.302 3.609 3.960 -0.083 0.000 0.244 121 G HA3 -0.302 3.609 3.960 -0.083 0.000 0.244 121 G C 0.980 175.631 174.900 -0.415 0.000 1.022 121 G CA 0.237 45.104 45.100 -0.389 0.000 0.741 121 G HN 0.383 nan 8.290 nan 0.000 0.508 122 L N -1.439 119.457 121.223 -0.546 0.000 2.141 122 L HA 0.177 4.467 4.340 -0.083 0.000 0.209 122 L C 1.722 178.281 176.870 -0.519 0.000 1.094 122 L CA 1.431 55.989 54.840 -0.470 0.000 0.763 122 L CB -0.217 41.467 42.059 -0.625 0.000 0.908 122 L HN 0.696 nan 8.230 nan 0.000 0.437 123 W N -2.992 117.900 121.300 -0.680 0.000 3.074 123 W HA 0.474 5.086 4.660 -0.079 0.000 0.332 123 W C -2.051 174.034 176.519 -0.724 0.000 1.253 123 W CA -1.145 55.796 57.345 -0.674 0.000 1.180 123 W CB 0.743 29.729 29.460 -0.790 0.000 1.445 123 W HN -0.352 nan 8.180 nan 0.000 0.573 124 Y N 0.776 121.148 120.300 0.121 0.000 2.442 124 Y HA 0.570 5.069 4.550 -0.084 0.000 0.344 124 Y C 0.740 176.484 175.900 -0.260 0.000 0.976 124 Y CA -0.840 57.134 58.100 -0.211 0.000 1.040 124 Y CB 2.340 40.433 38.460 -0.612 0.000 1.228 124 Y HN 0.614 nan 8.280 nan 0.000 0.451 125 G N 1.575 110.375 108.800 -0.001 0.000 2.339 125 G HA2 0.368 4.278 3.960 -0.083 0.000 0.287 125 G HA3 0.368 4.278 3.960 -0.083 0.000 0.287 125 G C -0.466 174.240 174.900 -0.325 0.000 1.163 125 G CA -0.117 44.961 45.100 -0.036 0.000 0.872 125 G HN 0.641 nan 8.290 nan 0.000 0.464 126 F N 0.808 120.793 119.950 0.059 0.000 2.653 126 F HA 0.226 4.702 4.527 -0.085 0.000 0.288 126 F C 1.761 177.428 175.800 -0.222 0.000 1.121 126 F CA 0.504 58.457 58.000 -0.078 0.000 1.384 126 F CB 0.605 39.524 39.000 -0.136 0.000 1.115 126 F HN 0.524 nan 8.300 nan 0.000 0.599 127 T N -2.092 112.414 114.554 -0.081 0.000 2.901 127 T HA 0.579 4.879 4.350 -0.083 0.000 0.293 127 T C -0.923 173.763 174.700 -0.023 0.000 1.084 127 T CA -0.756 61.263 62.100 -0.135 0.000 1.008 127 T CB 2.638 71.298 68.868 -0.346 0.000 1.170 127 T HN 0.070 nan 8.240 nan 0.000 0.509 128 Q N 0.632 120.458 119.800 0.042 0.000 2.348 128 Q HA 0.715 5.005 4.340 -0.083 0.000 0.271 128 Q C -1.111 175.004 176.000 0.193 0.000 1.067 128 Q CA -0.972 54.874 55.803 0.073 0.000 0.839 128 Q CB 1.325 30.073 28.738 0.018 0.000 1.354 128 Q HN 0.862 nan 8.270 nan 0.000 0.447 129 R N 0.921 121.523 120.500 0.170 0.000 2.604 129 R HA 0.770 5.060 4.340 -0.083 0.000 0.270 129 R C -1.979 174.445 176.300 0.206 0.000 1.052 129 R CA -0.715 55.559 56.100 0.289 0.000 0.902 129 R CB 1.200 31.679 30.300 0.298 0.000 1.233 129 R HN 0.555 nan 8.270 nan 0.000 0.455 130 A N 2.729 125.715 122.820 0.277 0.000 2.288 130 A HA 0.518 4.788 4.320 -0.083 0.000 0.320 130 A C -0.231 177.465 177.584 0.188 0.000 1.217 130 A CA -0.855 51.316 52.037 0.223 0.000 0.840 130 A CB 0.862 20.059 19.000 0.329 0.000 1.179 130 A HN 0.691 nan 8.150 nan 0.000 0.504 131 R N 2.262 122.912 120.500 0.251 0.000 2.351 131 R HA 0.356 4.646 4.340 -0.083 0.000 0.321 131 R C 0.116 176.580 176.300 0.274 0.000 1.182 131 R CA 0.102 56.358 56.100 0.259 0.000 1.011 131 R CB -0.381 30.116 30.300 0.327 0.000 1.048 131 R HN 0.724 nan 8.270 nan 0.000 0.490 132 V N 1.578 121.531 119.914 0.064 0.000 3.406 132 V HA 0.575 4.645 4.120 -0.083 0.000 0.305 132 V C -0.064 175.918 176.094 -0.187 0.000 1.136 132 V CA -1.057 61.141 62.300 -0.171 0.000 1.011 132 V CB 1.168 32.629 31.823 -0.604 0.000 1.221 132 V HN 0.447 nan 8.190 nan 0.000 0.454 133 L N 0.662 121.693 121.223 -0.320 0.000 2.325 133 L HA 0.578 4.868 4.340 -0.083 0.000 0.278 133 L C -1.197 175.392 176.870 -0.467 0.000 1.023 133 L CA -0.441 54.280 54.840 -0.198 0.000 0.811 133 L CB 1.633 43.698 42.059 0.011 0.000 1.249 133 L HN 0.687 nan 8.230 nan 0.000 0.431 134 Y N 1.679 121.999 120.300 0.032 0.000 2.468 134 Y HA 0.555 5.061 4.550 -0.073 0.000 0.342 134 Y C -0.399 175.561 175.900 0.100 0.000 1.021 134 Y CA -0.750 57.347 58.100 -0.006 0.000 1.079 134 Y CB 1.859 40.276 38.460 -0.072 0.000 1.226 134 Y HN 0.426 nan 8.280 nan 0.000 0.460 135 Y N -1.569 118.789 120.300 0.096 0.000 2.571 135 Y HA 0.605 5.104 4.550 -0.084 0.000 0.341 135 Y C -0.632 175.315 175.900 0.079 0.000 1.076 135 Y CA -1.703 56.428 58.100 0.052 0.000 1.029 135 Y CB 1.225 39.677 38.460 -0.013 0.000 1.308 135 Y HN 0.471 nan 8.280 nan 0.000 0.461 136 S N 2.468 118.276 115.700 0.180 0.000 2.481 136 S HA 0.110 4.530 4.470 -0.083 0.000 0.282 136 S C 1.190 175.887 174.600 0.162 0.000 1.243 136 S CA -0.186 58.079 58.200 0.109 0.000 1.078 136 S CB 0.184 63.464 63.200 0.133 0.000 0.916 136 S HN 0.893 nan 8.310 nan 0.000 0.495 137 R N 3.113 123.628 120.500 0.024 0.000 2.189 137 R HA -0.073 4.217 4.340 -0.083 0.000 0.223 137 R C 1.335 177.712 176.300 0.128 0.000 1.092 137 R CA 1.727 57.883 56.100 0.094 0.000 0.989 137 R CB -0.066 30.244 30.300 0.016 0.000 0.876 137 R HN 0.739 nan 8.270 nan 0.000 0.457 138 D N -0.486 119.972 120.400 0.096 0.000 2.271 138 D HA -0.019 4.571 4.640 -0.083 0.000 0.206 138 D C 1.317 177.669 176.300 0.087 0.000 0.967 138 D CA 0.865 54.912 54.000 0.079 0.000 0.867 138 D CB 0.382 41.215 40.800 0.055 0.000 0.960 138 D HN 0.143 nan 8.370 nan 0.000 0.509 139 R N -0.864 119.705 120.500 0.114 0.000 2.373 139 R HA 0.293 4.583 4.340 -0.083 0.000 0.221 139 R C -0.433 175.946 176.300 0.131 0.000 0.893 139 R CA -0.021 56.142 56.100 0.106 0.000 1.049 139 R CB 1.905 32.266 30.300 0.101 0.000 1.119 139 R HN -0.024 nan 8.270 nan 0.000 0.535 140 V N 2.012 122.043 119.914 0.195 0.000 2.448 140 V HA 0.196 4.267 4.120 -0.083 0.000 0.295 140 V C -0.722 175.432 176.094 0.099 0.000 1.025 140 V CA -1.163 61.248 62.300 0.187 0.000 0.859 140 V CB 1.792 33.781 31.823 0.277 0.000 0.988 140 V HN 0.085 nan 8.190 nan 0.000 0.431 141 N N 6.943 125.640 118.700 -0.004 0.000 2.408 141 N HA 0.335 5.025 4.740 -0.083 0.000 0.257 141 N C -1.508 173.866 175.510 -0.228 0.000 1.064 141 N CA -2.074 50.938 53.050 -0.064 0.000 0.952 141 N CB 1.883 40.340 38.487 -0.050 0.000 1.093 141 N HN 0.294 nan 8.380 nan 0.000 0.490 142 P HA -0.008 nan 4.420 nan 0.000 0.230 142 P C 0.558 177.613 177.300 -0.407 0.000 1.158 142 P CA 0.462 63.186 63.100 -0.628 0.000 0.769 142 P CB 0.157 31.565 31.700 -0.486 0.000 0.807 143 A N 0.121 122.824 122.820 -0.196 0.000 2.121 143 A HA -0.127 4.143 4.320 -0.083 0.000 0.218 143 A C 1.799 179.313 177.584 -0.116 0.000 1.154 143 A CA 1.349 53.319 52.037 -0.112 0.000 0.679 143 A CB -0.885 18.082 19.000 -0.055 0.000 0.795 143 A HN 0.033 nan 8.150 nan 0.000 0.458 144 D N -0.545 119.771 120.400 -0.141 0.000 2.333 144 D HA 0.143 4.733 4.640 -0.083 0.000 0.208 144 D C 0.565 176.853 176.300 -0.020 0.000 0.984 144 D CA 0.306 54.274 54.000 -0.053 0.000 0.873 144 D CB 0.064 40.855 40.800 -0.014 0.000 0.935 144 D HN 0.385 nan 8.370 nan 0.000 0.521 145 L N 0.178 121.230 121.223 -0.285 0.000 2.399 145 L HA 0.261 4.551 4.340 -0.083 0.000 0.266 145 L C 1.313 178.028 176.870 -0.259 0.000 1.114 145 L CA -0.184 54.378 54.840 -0.463 0.000 0.804 145 L CB 1.576 42.877 42.059 -1.264 0.000 1.146 145 L HN -0.044 nan 8.230 nan 0.000 0.451 146 S N -1.138 114.544 115.700 -0.030 0.000 5.689 146 S HA 0.135 4.555 4.470 -0.083 0.000 0.127 146 S C 0.238 174.919 174.600 0.134 0.000 1.086 146 S CA 0.241 58.536 58.200 0.158 0.000 1.406 146 S CB 0.467 63.711 63.200 0.074 0.000 2.070 146 S HN 0.641 nan 8.310 nan 0.000 0.631 147 T N -0.759 113.802 114.554 0.012 0.000 2.940 147 T HA 0.688 4.989 4.350 -0.083 0.000 0.288 147 T C 0.336 174.962 174.700 -0.123 0.000 1.045 147 T CA -0.590 61.449 62.100 -0.102 0.000 1.018 147 T CB 0.737 69.579 68.868 -0.043 0.000 1.151 147 T HN 0.207 nan 8.240 nan 0.000 0.529 148 Y N 0.250 120.552 120.300 0.004 0.000 2.224 148 Y HA -0.009 4.489 4.550 -0.088 0.000 0.289 148 Y C 2.560 178.501 175.900 0.069 0.000 1.146 148 Y CA 1.304 59.428 58.100 0.040 0.000 1.182 148 Y CB -0.845 37.573 38.460 -0.070 0.000 0.983 148 Y HN 0.652 nan 8.280 nan 0.000 0.524 149 E N 0.360 120.547 120.200 -0.022 0.000 2.077 149 E HA -0.155 4.145 4.350 -0.083 0.000 0.193 149 E C 2.304 179.021 176.600 0.194 0.000 0.989 149 E CA 1.240 57.581 56.400 -0.098 0.000 0.800 149 E CB -0.495 29.107 29.700 -0.165 0.000 0.746 149 E HN 0.417 nan 8.360 nan 0.000 0.452 150 A N 0.342 123.244 122.820 0.137 0.000 2.216 150 A HA -0.048 4.222 4.320 -0.083 0.000 0.214 150 A C 1.755 179.492 177.584 0.255 0.000 1.160 150 A CA 0.593 52.737 52.037 0.179 0.000 0.725 150 A CB -0.480 18.608 19.000 0.146 0.000 0.784 150 A HN 0.197 nan 8.150 nan 0.000 0.472 151 L N -1.298 120.030 121.223 0.175 0.000 2.599 151 L HA 0.024 4.315 4.340 -0.083 0.000 0.230 151 L C 2.297 179.243 176.870 0.127 0.000 1.141 151 L CA 0.526 55.349 54.840 -0.030 0.000 0.877 151 L CB -0.149 41.841 42.059 -0.115 0.000 1.009 151 L HN 0.400 nan 8.230 nan 0.000 0.447 152 A N -1.704 121.257 122.820 0.235 0.000 2.275 152 A HA 0.029 4.299 4.320 -0.083 0.000 0.212 152 A C 0.554 178.234 177.584 0.161 0.000 1.201 152 A CA -0.171 51.949 52.037 0.138 0.000 0.843 152 A CB -0.214 18.882 19.000 0.159 0.000 0.873 152 A HN 0.180 nan 8.150 nan 0.000 0.492 153 D N 1.307 121.863 120.400 0.261 0.000 2.455 153 D HA 0.081 4.671 4.640 -0.083 0.000 0.241 153 D C -1.481 174.901 176.300 0.137 0.000 1.138 153 D CA -0.825 53.288 54.000 0.189 0.000 0.877 153 D CB 1.139 42.057 40.800 0.196 0.000 1.187 153 D HN 0.147 nan 8.370 nan 0.000 0.451 154 P HA -0.132 nan 4.420 nan 0.000 0.234 154 P C 1.047 178.309 177.300 -0.062 0.000 1.167 154 P CA 0.766 63.864 63.100 -0.004 0.000 0.763 154 P CB 0.069 31.755 31.700 -0.023 0.000 0.835 155 Q N -1.129 118.566 119.800 -0.175 0.000 2.488 155 Q HA -0.107 4.183 4.340 -0.083 0.000 0.211 155 Q C 0.600 176.322 176.000 -0.465 0.000 0.967 155 Q CA 0.802 56.377 55.803 -0.379 0.000 0.926 155 Q CB -0.671 27.724 28.738 -0.571 0.000 0.992 155 Q HN 0.269 nan 8.270 nan 0.000 0.506 156 W N 1.010 122.295 121.300 -0.026 0.000 3.067 156 W HA 0.383 4.997 4.660 -0.076 0.000 0.417 156 W C -0.097 176.406 176.519 -0.026 0.000 1.029 156 W CA -1.179 56.154 57.345 -0.021 0.000 1.992 156 W CB 0.460 29.912 29.460 -0.015 0.000 1.122 156 W HN -0.082 nan 8.180 nan 0.000 0.681 157 R N 1.333 121.896 120.500 0.105 0.000 2.486 157 R HA 0.172 4.462 4.340 -0.083 0.000 0.304 157 R C 1.389 177.734 176.300 0.075 0.000 0.913 157 R CA 1.717 57.851 56.100 0.057 0.000 1.124 157 R CB -0.192 30.114 30.300 0.010 0.000 0.891 157 R HN 0.395 nan 8.270 nan 0.000 0.410 158 G N 3.455 112.298 108.800 0.071 0.000 2.225 158 G HA2 -0.335 3.575 3.960 -0.083 0.000 0.267 158 G HA3 -0.335 3.575 3.960 -0.083 0.000 0.267 158 G C 0.376 175.334 174.900 0.097 0.000 1.024 158 G CA 0.832 45.976 45.100 0.073 0.000 0.784 158 G HN 0.704 nan 8.290 nan 0.000 0.507 159 K N -1.234 119.249 120.400 0.138 0.000 2.491 159 K HA 0.294 4.564 4.320 -0.083 0.000 0.211 159 K C 0.689 177.370 176.600 0.134 0.000 1.210 159 K CA -0.338 56.051 56.287 0.170 0.000 1.003 159 K CB 0.805 33.481 32.500 0.294 0.000 1.009 159 K HN 0.312 nan 8.250 nan 0.000 0.577 160 I N 2.484 123.123 120.570 0.114 0.000 2.385 160 I HA 0.282 4.402 4.170 -0.083 0.000 0.294 160 I C -0.247 175.905 176.117 0.059 0.000 0.988 160 I CA -0.568 60.773 61.300 0.069 0.000 1.265 160 I CB 1.063 39.103 38.000 0.068 0.000 1.388 160 I HN -0.018 nan 8.210 nan 0.000 0.480 161 L N 6.669 127.896 121.223 0.006 0.000 2.356 161 L HA 0.702 4.992 4.340 -0.083 0.000 0.277 161 L C -0.387 176.451 176.870 -0.054 0.000 0.996 161 L CA -0.585 54.220 54.840 -0.058 0.000 0.822 161 L CB 2.190 44.232 42.059 -0.029 0.000 1.256 161 L HN 0.321 nan 8.230 nan 0.000 0.413 162 V N 3.717 123.537 119.914 -0.155 0.000 3.087 162 V HA 0.561 4.631 4.120 -0.083 0.000 0.306 162 V C -0.642 175.417 176.094 -0.057 0.000 1.187 162 V CA -0.724 61.554 62.300 -0.037 0.000 0.999 162 V CB 2.586 34.432 31.823 0.038 0.000 1.049 162 V HN 0.883 nan 8.190 nan 0.000 0.431 163 R N 4.486 125.031 120.500 0.075 0.000 2.726 163 R HA 0.492 4.782 4.340 -0.083 0.000 0.272 163 R C -2.493 173.917 176.300 0.183 0.000 1.097 163 R CA -1.220 54.919 56.100 0.064 0.000 1.198 163 R CB -0.177 30.153 30.300 0.051 0.000 1.114 163 R HN 0.452 nan 8.270 nan 0.000 0.550 164 P HA -0.110 nan 4.420 nan 0.000 0.269 164 P C 0.310 177.601 177.300 -0.014 0.000 1.205 164 P CA 0.428 63.597 63.100 0.114 0.000 0.780 164 P CB 0.571 32.276 31.700 0.009 0.000 0.858 165 S N -0.155 115.383 115.700 -0.270 0.000 2.428 165 S HA -0.142 4.278 4.470 -0.083 0.000 0.230 165 S C 1.848 176.198 174.600 -0.415 0.000 1.014 165 S CA 1.264 58.984 58.200 -0.800 0.000 0.957 165 S CB -1.398 61.205 63.200 -0.994 0.000 0.784 165 S HN 0.542 nan 8.310 nan 0.000 0.499 166 S N 1.984 117.550 115.700 -0.222 0.000 2.447 166 S HA -0.063 4.357 4.470 -0.083 0.000 0.233 166 S C 0.831 175.345 174.600 -0.144 0.000 1.006 166 S CA 0.115 58.223 58.200 -0.154 0.000 0.957 166 S CB -1.074 62.067 63.200 -0.098 0.000 0.773 166 S HN 0.630 nan 8.310 nan 0.000 0.507 167 N N 1.058 119.668 118.700 -0.149 0.000 2.407 167 N HA -0.026 4.664 4.740 -0.083 0.000 0.250 167 N C 1.013 176.442 175.510 -0.136 0.000 1.236 167 N CA 0.274 53.236 53.050 -0.147 0.000 0.879 167 N CB 1.257 39.674 38.487 -0.116 0.000 1.088 167 N HN 0.124 nan 8.380 nan 0.000 0.450 168 V N 5.251 125.060 119.914 -0.176 0.000 2.515 168 V HA -0.199 3.871 4.120 -0.083 0.000 0.250 168 V C 1.178 177.305 176.094 0.054 0.000 1.058 168 V CA 1.462 63.709 62.300 -0.089 0.000 1.064 168 V CB -0.743 31.020 31.823 -0.100 0.000 0.675 168 V HN 0.639 nan 8.190 nan 0.000 0.461 169 Y N 0.720 121.084 120.300 0.107 0.000 2.181 169 Y HA -0.112 4.378 4.550 -0.100 0.000 0.288 169 Y C 2.516 178.453 175.900 0.062 0.000 1.146 169 Y CA 1.414 59.600 58.100 0.143 0.000 1.164 169 Y CB -1.037 37.547 38.460 0.207 0.000 0.982 169 Y HN 0.374 nan 8.280 nan 0.000 0.515 170 N N -0.135 118.656 118.700 0.151 0.000 2.300 170 N HA -0.071 4.619 4.740 -0.083 0.000 0.179 170 N C 2.025 177.479 175.510 -0.094 0.000 1.016 170 N CA 0.556 53.614 53.050 0.013 0.000 0.876 170 N CB -0.522 37.882 38.487 -0.138 0.000 0.979 170 N HN 0.307 nan 8.380 nan 0.000 0.432 171 L N 0.433 121.603 121.223 -0.087 0.000 1.970 171 L HA -0.190 4.100 4.340 -0.083 0.000 0.212 171 L C 2.329 179.193 176.870 -0.009 0.000 1.071 171 L CA 1.119 55.917 54.840 -0.070 0.000 0.751 171 L CB -0.469 41.566 42.059 -0.040 0.000 0.889 171 L HN 0.096 nan 8.230 nan 0.000 0.432 172 S N -0.337 115.392 115.700 0.047 0.000 2.359 172 S HA -0.218 4.202 4.470 -0.083 0.000 0.224 172 S C 1.761 176.337 174.600 -0.039 0.000 1.035 172 S CA 1.636 59.891 58.200 0.092 0.000 1.018 172 S CB -0.392 62.955 63.200 0.245 0.000 0.876 172 S HN 0.270 nan 8.310 nan 0.000 0.448 173 L N 1.655 122.717 121.223 -0.268 0.000 1.990 173 L HA -0.129 4.161 4.340 -0.083 0.000 0.213 173 L C 2.280 179.024 176.870 -0.210 0.000 1.072 173 L CA 2.177 56.677 54.840 -0.567 0.000 0.755 173 L CB -1.598 40.168 42.059 -0.488 0.000 0.889 173 L HN 0.230 nan 8.230 nan 0.000 0.432 174 T N 0.066 114.624 114.554 0.007 0.000 2.788 174 T HA -0.137 4.163 4.350 -0.083 0.000 0.268 174 T C 1.908 176.630 174.700 0.037 0.000 1.044 174 T CA 1.288 63.474 62.100 0.144 0.000 1.139 174 T CB -0.550 68.444 68.868 0.210 0.000 0.867 174 T HN 0.562 nan 8.240 nan 0.000 0.454 175 A N 1.897 124.724 122.820 0.012 0.000 1.908 175 A HA -0.136 4.135 4.320 -0.083 0.000 0.218 175 A C 2.586 180.126 177.584 -0.072 0.000 1.181 175 A CA 2.243 54.295 52.037 0.025 0.000 0.627 175 A CB -0.890 18.156 19.000 0.076 0.000 0.818 175 A HN 0.625 nan 8.150 nan 0.000 0.445 176 S N -0.647 115.008 115.700 -0.074 0.000 2.383 176 S HA -0.143 4.277 4.470 -0.083 0.000 0.227 176 S C 1.974 176.434 174.600 -0.233 0.000 1.026 176 S CA 1.224 59.359 58.200 -0.109 0.000 0.981 176 S CB -0.326 62.887 63.200 0.021 0.000 0.818 176 S HN 0.413 nan 8.310 nan 0.000 0.472 177 R N 1.513 121.874 120.500 -0.232 0.000 2.081 177 R HA 0.237 4.527 4.340 -0.083 0.000 0.235 177 R C 2.206 178.363 176.300 -0.238 0.000 1.131 177 R CA 1.575 57.513 56.100 -0.270 0.000 0.960 177 R CB -1.101 29.061 30.300 -0.230 0.000 0.856 177 R HN 0.566 nan 8.270 nan 0.000 0.436 178 I N -0.080 120.368 120.570 -0.204 0.000 2.226 178 I HA -0.254 3.866 4.170 -0.083 0.000 0.245 178 I C 2.295 178.088 176.117 -0.539 0.000 1.100 178 I CA 1.336 62.477 61.300 -0.266 0.000 1.374 178 I CB -0.520 37.353 38.000 -0.213 0.000 1.057 178 I HN 0.153 nan 8.210 nan 0.000 0.413 179 A N 1.022 123.372 122.820 -0.785 0.000 1.917 179 A HA -0.219 4.051 4.320 -0.083 0.000 0.219 179 A C 2.273 179.608 177.584 -0.415 0.000 1.182 179 A CA 1.982 53.539 52.037 -0.800 0.000 0.633 179 A CB -0.781 17.918 19.000 -0.500 0.000 0.819 179 A HN 0.448 nan 8.150 nan 0.000 0.448 180 I N -2.668 117.663 120.570 -0.399 0.000 2.867 180 I HA -0.014 4.106 4.170 -0.083 0.000 0.265 180 I C 1.881 177.802 176.117 -0.326 0.000 1.162 180 I CA 0.675 61.733 61.300 -0.403 0.000 1.471 180 I CB 0.004 37.654 38.000 -0.585 0.000 1.123 180 I HN 0.331 nan 8.210 nan 0.000 0.440 181 H N 0.038 119.035 119.070 -0.123 0.000 3.058 181 H HA 0.412 4.917 4.556 -0.084 0.000 0.258 181 H C 0.925 176.214 175.328 -0.064 0.000 1.015 181 H CA 0.645 56.644 56.048 -0.082 0.000 1.210 181 H CB 0.517 30.231 29.762 -0.079 0.000 1.481 181 H HN 0.237 nan 8.280 nan 0.000 0.492 182 G N 1.075 109.876 108.800 0.001 0.000 2.746 182 G HA2 -0.240 3.670 3.960 -0.083 0.000 0.685 182 G HA3 -0.240 3.670 3.960 -0.083 0.000 0.685 182 G C 0.630 175.547 174.900 0.028 0.000 1.350 182 G CA 0.101 45.198 45.100 -0.004 0.000 0.837 182 G HN 0.285 nan 8.290 nan 0.000 0.564 183 E N 0.382 120.605 120.200 0.038 0.000 2.028 183 E HA -0.057 4.243 4.350 -0.083 0.000 0.191 183 E C -0.032 176.616 176.600 0.079 0.000 0.988 183 E CA 1.516 57.955 56.400 0.064 0.000 0.799 183 E CB -0.312 29.431 29.700 0.071 0.000 0.755 183 E HN 0.353 nan 8.360 nan 0.000 0.447 184 P HA -0.189 nan 4.420 nan 0.000 0.215 184 P C 0.890 178.236 177.300 0.076 0.000 1.157 184 P CA 1.576 64.714 63.100 0.063 0.000 0.874 184 P CB 0.016 31.744 31.700 0.047 0.000 0.790 185 E N -1.212 119.034 120.200 0.077 0.000 2.106 185 E HA -0.119 4.181 4.350 -0.083 0.000 0.192 185 E C 1.787 178.481 176.600 0.157 0.000 0.984 185 E CA 1.583 58.031 56.400 0.080 0.000 0.806 185 E CB -0.936 28.783 29.700 0.033 0.000 0.750 185 E HN 0.145 nan 8.360 nan 0.000 0.458 186 T N -0.011 114.656 114.554 0.189 0.000 2.812 186 T HA -0.124 4.176 4.350 -0.083 0.000 0.264 186 T C 1.800 176.688 174.700 0.313 0.000 1.042 186 T CA 1.224 63.514 62.100 0.316 0.000 1.140 186 T CB -0.266 68.755 68.868 0.254 0.000 0.870 186 T HN 0.211 nan 8.240 nan 0.000 0.445 187 R N 1.192 121.803 120.500 0.184 0.000 2.094 187 R HA -0.149 4.142 4.340 -0.083 0.000 0.239 187 R C 2.497 178.857 176.300 0.101 0.000 1.137 187 R CA 1.720 57.893 56.100 0.123 0.000 0.943 187 R CB -0.202 30.149 30.300 0.086 0.000 0.850 187 R HN 0.221 nan 8.270 nan 0.000 0.433 188 R N -0.516 120.052 120.500 0.114 0.000 2.080 188 R HA -0.205 4.085 4.340 -0.083 0.000 0.236 188 R C 2.042 178.415 176.300 0.122 0.000 1.137 188 R CA 2.199 58.354 56.100 0.092 0.000 0.943 188 R CB -0.698 29.654 30.300 0.087 0.000 0.846 188 R HN 0.482 nan 8.270 nan 0.000 0.431 189 W N 1.109 122.412 121.300 0.006 0.000 2.318 189 W HA -0.246 4.364 4.660 -0.084 0.000 0.313 189 W C 1.422 177.934 176.519 -0.011 0.000 1.221 189 W CA 1.641 58.991 57.345 0.007 0.000 1.266 189 W CB -0.560 28.923 29.460 0.039 0.000 1.150 189 W HN 0.087 nan 8.180 nan 0.000 0.496 190 L N 0.194 121.294 121.223 -0.206 0.000 2.027 190 L HA -0.258 4.032 4.340 -0.083 0.000 0.206 190 L C 2.818 179.479 176.870 -0.347 0.000 1.074 190 L CA 1.800 56.378 54.840 -0.437 0.000 0.745 190 L CB -1.124 40.869 42.059 -0.110 0.000 0.898 190 L HN 0.101 nan 8.230 nan 0.000 0.433 191 Q N -0.258 119.438 119.800 -0.173 0.000 2.045 191 Q HA -0.214 4.076 4.340 -0.083 0.000 0.206 191 Q C 2.250 178.115 176.000 -0.225 0.000 0.991 191 Q CA 1.784 57.492 55.803 -0.158 0.000 0.851 191 Q CB -0.506 28.190 28.738 -0.071 0.000 0.911 191 Q HN 0.631 nan 8.270 nan 0.000 0.418 192 G N 0.831 109.518 108.800 -0.188 0.000 2.446 192 G HA2 -0.274 3.636 3.960 -0.083 0.000 0.217 192 G HA3 -0.274 3.636 3.960 -0.083 0.000 0.217 192 G C 1.377 176.097 174.900 -0.300 0.000 1.168 192 G CA 0.786 45.784 45.100 -0.170 0.000 0.771 192 G HN 0.247 nan 8.290 nan 0.000 0.551 193 L N 0.412 121.343 121.223 -0.487 0.000 2.017 193 L HA -0.030 4.260 4.340 -0.083 0.000 0.208 193 L C 3.005 179.278 176.870 -0.995 0.000 1.073 193 L CA 1.185 55.630 54.840 -0.659 0.000 0.745 193 L CB -0.266 41.237 42.059 -0.927 0.000 0.894 193 L HN 0.095 nan 8.230 nan 0.000 0.432 194 V N -0.140 119.093 119.914 -1.136 0.000 2.332 194 V HA -0.259 3.811 4.120 -0.083 0.000 0.248 194 V C 2.563 178.106 176.094 -0.917 0.000 1.055 194 V CA 1.893 63.264 62.300 -1.549 0.000 1.038 194 V CB -1.528 29.807 31.823 -0.814 0.000 0.651 194 V HN 0.654 nan 8.190 nan 0.000 0.450 195 G N 0.103 108.609 108.800 -0.490 0.000 2.462 195 G HA2 -0.239 3.671 3.960 -0.083 0.000 0.220 195 G HA3 -0.239 3.671 3.960 -0.083 0.000 0.220 195 G C 1.223 176.010 174.900 -0.188 0.000 1.121 195 G CA 0.830 45.777 45.100 -0.255 0.000 0.758 195 G HN 0.554 nan 8.290 nan 0.000 0.559 196 N N -0.026 118.530 118.700 -0.241 0.000 2.336 196 N HA 0.119 4.809 4.740 -0.083 0.000 0.189 196 N C -0.244 175.275 175.510 0.016 0.000 1.113 196 N CA -0.383 52.622 53.050 -0.076 0.000 0.858 196 N CB -0.010 38.464 38.487 -0.021 0.000 0.970 196 N HN 0.068 nan 8.380 nan 0.000 0.471 197 F N 1.425 121.300 119.950 -0.125 0.000 2.608 197 F HA 0.038 4.541 4.527 -0.040 0.000 0.380 197 F C 1.768 177.528 175.800 -0.067 0.000 1.083 197 F CA -1.106 56.815 58.000 -0.132 0.000 1.266 197 F CB 0.137 39.036 39.000 -0.168 0.000 1.076 197 F HN 0.022 nan 8.300 nan 0.000 0.574 198 A N 4.979 127.885 122.820 0.145 0.000 1.933 198 A HA -0.029 4.241 4.320 -0.083 0.000 0.218 198 A C 0.929 178.536 177.584 0.039 0.000 1.175 198 A CA 1.355 53.433 52.037 0.069 0.000 0.628 198 A CB -0.137 18.886 19.000 0.039 0.000 0.814 198 A HN 0.794 nan 8.150 nan 0.000 0.444 199 R N -2.919 117.582 120.500 0.002 0.000 2.733 199 R HA 0.415 4.705 4.340 -0.083 0.000 0.272 199 R C -1.554 174.697 176.300 -0.081 0.000 1.029 199 R CA -1.066 55.020 56.100 -0.023 0.000 0.888 199 R CB 0.322 30.598 30.300 -0.041 0.000 1.251 199 R HN -0.064 nan 8.270 nan 0.000 0.464 200 Q N 2.096 121.866 119.800 -0.050 0.000 2.274 200 Q HA 0.177 4.467 4.340 -0.083 0.000 0.280 200 Q C -2.016 173.890 176.000 -0.157 0.000 1.047 200 Q CA -1.512 54.245 55.803 -0.077 0.000 0.907 200 Q CB 0.251 28.983 28.738 -0.010 0.000 1.171 200 Q HN 0.357 nan 8.270 nan 0.000 0.381 201 P HA -0.095 nan 4.420 nan 0.000 0.261 201 P C -0.637 176.599 177.300 -0.106 0.000 1.173 201 P CA 0.548 63.503 63.100 -0.241 0.000 0.760 201 P CB 0.320 31.893 31.700 -0.211 0.000 0.783 202 E N 1.649 121.792 120.200 -0.094 0.000 2.363 202 E HA 0.622 4.922 4.350 -0.083 0.000 0.281 202 E C -0.509 176.051 176.600 -0.066 0.000 0.953 202 E CA -1.158 55.204 56.400 -0.064 0.000 0.778 202 E CB 1.551 31.218 29.700 -0.055 0.000 1.220 202 E HN 0.621 nan 8.360 nan 0.000 0.431 203 G N 2.138 110.901 108.800 -0.062 0.000 2.707 203 G HA2 -0.145 3.765 3.960 -0.083 0.000 0.686 203 G HA3 -0.145 3.765 3.960 -0.083 0.000 0.686 203 G C -0.583 174.266 174.900 -0.085 0.000 1.315 203 G CA -0.361 44.695 45.100 -0.073 0.000 0.832 203 G HN 0.956 nan 8.290 nan 0.000 0.573 204 N N -0.005 118.626 118.700 -0.115 0.000 2.381 204 N HA 0.413 5.103 4.740 -0.083 0.000 0.289 204 N C 0.913 176.317 175.510 -0.176 0.000 1.288 204 N CA 0.376 53.335 53.050 -0.152 0.000 0.960 204 N CB 0.267 38.625 38.487 -0.215 0.000 1.116 204 N HN 0.420 nan 8.380 nan 0.000 0.557 205 D N -0.823 119.417 120.400 -0.267 0.000 2.092 205 D HA -0.115 4.475 4.640 -0.083 0.000 0.193 205 D C 1.547 177.641 176.300 -0.343 0.000 0.994 205 D CA 1.731 55.565 54.000 -0.278 0.000 0.828 205 D CB -0.793 39.781 40.800 -0.377 0.000 0.963 205 D HN 0.618 nan 8.370 nan 0.000 0.450 206 T N 0.504 114.754 114.554 -0.507 0.000 2.720 206 T HA -0.179 4.121 4.350 -0.083 0.000 0.268 206 T C 1.938 176.524 174.700 -0.189 0.000 1.037 206 T CA 1.625 63.538 62.100 -0.311 0.000 1.144 206 T CB -0.398 68.332 68.868 -0.229 0.000 0.864 206 T HN 0.219 nan 8.240 nan 0.000 0.444 207 A N 1.456 124.177 122.820 -0.164 0.000 1.978 207 A HA -0.166 4.104 4.320 -0.083 0.000 0.220 207 A C 2.337 179.867 177.584 -0.090 0.000 1.170 207 A CA 1.242 53.214 52.037 -0.108 0.000 0.636 207 A CB -0.381 18.561 19.000 -0.096 0.000 0.810 207 A HN 0.406 nan 8.150 nan 0.000 0.448 208 Q N -0.337 119.407 119.800 -0.094 0.000 2.187 208 Q HA 0.050 4.340 4.340 -0.083 0.000 0.199 208 Q C 2.049 178.016 176.000 -0.054 0.000 0.957 208 Q CA 1.024 56.792 55.803 -0.058 0.000 0.857 208 Q CB -0.475 28.246 28.738 -0.029 0.000 0.929 208 Q HN 0.785 nan 8.270 nan 0.000 0.453 209 I N 0.631 121.136 120.570 -0.109 0.000 2.315 209 I HA -0.229 3.891 4.170 -0.083 0.000 0.248 209 I C 2.405 178.478 176.117 -0.073 0.000 1.117 209 I CA 1.018 62.239 61.300 -0.131 0.000 1.404 209 I CB -0.207 37.627 38.000 -0.276 0.000 1.071 209 I HN 0.136 nan 8.210 nan 0.000 0.419 210 R N 1.000 121.455 120.500 -0.075 0.000 2.075 210 R HA -0.050 4.240 4.340 -0.083 0.000 0.232 210 R C 2.498 178.778 176.300 -0.032 0.000 1.126 210 R CA 1.333 57.402 56.100 -0.052 0.000 0.963 210 R CB -0.491 29.776 30.300 -0.055 0.000 0.858 210 R HN 0.322 nan 8.270 nan 0.000 0.435 211 A N 1.716 124.516 122.820 -0.033 0.000 1.940 211 A HA -0.146 4.124 4.320 -0.083 0.000 0.219 211 A C 2.166 179.749 177.584 -0.001 0.000 1.176 211 A CA 1.201 53.226 52.037 -0.019 0.000 0.631 211 A CB -0.551 18.434 19.000 -0.026 0.000 0.814 211 A HN 0.178 nan 8.150 nan 0.000 0.446 212 I N -0.307 120.267 120.570 0.007 0.000 2.163 212 I HA -0.315 3.805 4.170 -0.083 0.000 0.243 212 I C 2.966 179.098 176.117 0.024 0.000 1.085 212 I CA 1.279 62.596 61.300 0.029 0.000 1.347 212 I CB -0.630 37.397 38.000 0.044 0.000 1.044 212 I HN 0.381 nan 8.210 nan 0.000 0.408 213 A N 0.842 123.668 122.820 0.010 0.000 1.933 213 A HA -0.072 4.199 4.320 -0.083 0.000 0.218 213 A C 2.379 179.967 177.584 0.007 0.000 1.175 213 A CA 1.744 53.785 52.037 0.007 0.000 0.628 213 A CB -0.609 18.389 19.000 -0.004 0.000 0.814 213 A HN 0.453 nan 8.150 nan 0.000 0.444 214 A N -1.834 120.988 122.820 0.003 0.000 2.238 214 A HA 0.413 4.683 4.320 -0.083 0.000 0.208 214 A C 1.768 179.358 177.584 0.010 0.000 1.177 214 A CA 1.156 53.195 52.037 0.003 0.000 0.804 214 A CB -0.980 18.018 19.000 -0.004 0.000 0.823 214 A HN 1.883 nan 8.150 nan 0.000 0.482 215 G N -0.631 108.180 108.800 0.018 0.000 2.148 215 G HA2 -0.294 3.616 3.960 -0.083 0.000 0.254 215 G HA3 -0.294 3.616 3.960 -0.083 0.000 0.254 215 G C 0.770 175.686 174.900 0.027 0.000 0.981 215 G CA 0.535 45.652 45.100 0.027 0.000 0.670 215 G HN 0.471 nan 8.290 nan 0.000 0.528 216 I N 0.441 121.023 120.570 0.019 0.000 2.394 216 I HA 0.249 4.369 4.170 -0.083 0.000 0.251 216 I C 1.786 177.921 176.117 0.029 0.000 1.136 216 I CA 1.584 62.894 61.300 0.016 0.000 1.425 216 I CB -0.033 37.968 38.000 0.002 0.000 1.079 216 I HN 0.487 nan 8.210 nan 0.000 0.425 217 G N -1.158 107.665 108.800 0.039 0.000 2.687 217 G HA2 0.302 4.212 3.960 -0.083 0.000 0.291 217 G HA3 0.302 4.212 3.960 -0.083 0.000 0.291 217 G C -0.890 174.059 174.900 0.082 0.000 1.420 217 G CA -0.282 44.854 45.100 0.060 0.000 0.796 217 G HN -0.158 nan 8.290 nan 0.000 0.485 218 D N -1.656 118.812 120.400 0.113 0.000 2.514 218 D HA 0.246 4.836 4.640 -0.083 0.000 0.249 218 D C 0.550 176.935 176.300 0.140 0.000 1.036 218 D CA 0.686 54.779 54.000 0.154 0.000 0.911 218 D CB 1.346 42.291 40.800 0.241 0.000 1.145 218 D HN 0.211 nan 8.370 nan 0.000 0.495 219 V N 0.582 120.536 119.914 0.067 0.000 2.789 219 V HA 0.833 4.903 4.120 -0.083 0.000 0.311 219 V C -0.782 175.322 176.094 0.016 0.000 1.073 219 V CA -1.115 61.183 62.300 -0.004 0.000 0.921 219 V CB 1.981 33.641 31.823 -0.272 0.000 1.009 219 V HN 0.110 nan 8.190 nan 0.000 0.426 220 A N 4.536 127.403 122.820 0.078 0.000 2.393 220 A HA 0.896 5.166 4.320 -0.083 0.000 0.306 220 A C -0.980 176.707 177.584 0.171 0.000 1.050 220 A CA -0.566 51.541 52.037 0.117 0.000 0.724 220 A CB 1.180 20.265 19.000 0.141 0.000 1.248 220 A HN 0.765 nan 8.150 nan 0.000 0.424 221 I N 1.923 122.598 120.570 0.175 0.000 2.304 221 I HA 0.587 4.707 4.170 -0.083 0.000 0.291 221 I C 0.506 176.779 176.117 0.260 0.000 1.018 221 I CA 0.212 61.653 61.300 0.235 0.000 1.260 221 I CB 1.272 39.441 38.000 0.282 0.000 1.390 221 I HN 0.810 nan 8.210 nan 0.000 0.475 222 A N 5.266 128.271 122.820 0.309 0.000 2.599 222 A HA 0.596 4.866 4.320 -0.083 0.000 0.290 222 A C -1.179 176.593 177.584 0.315 0.000 1.101 222 A CA -0.863 51.367 52.037 0.322 0.000 0.674 222 A CB 1.200 20.370 19.000 0.283 0.000 1.277 222 A HN 0.548 nan 8.150 nan 0.000 0.419 223 N N 0.813 119.639 118.700 0.210 0.000 2.525 223 N HA 0.271 4.961 4.740 -0.083 0.000 0.271 223 N C 1.594 177.061 175.510 -0.072 0.000 1.194 223 N CA 0.528 53.551 53.050 -0.046 0.000 0.964 223 N CB 1.349 39.571 38.487 -0.441 0.000 1.126 223 N HN 0.706 nan 8.380 nan 0.000 0.452 224 S N 1.621 117.278 115.700 -0.072 0.000 2.359 224 S HA -0.258 4.162 4.470 -0.083 0.000 0.224 224 S C 1.799 176.373 174.600 -0.043 0.000 1.035 224 S CA 1.508 59.703 58.200 -0.007 0.000 1.018 224 S CB -0.929 62.322 63.200 0.085 0.000 0.876 224 S HN 0.761 nan 8.310 nan 0.000 0.448 225 Y N -0.097 120.179 120.300 -0.040 0.000 2.421 225 Y HA 0.154 4.659 4.550 -0.076 0.000 0.292 225 Y C 1.982 177.826 175.900 -0.092 0.000 1.136 225 Y CA 0.073 58.085 58.100 -0.147 0.000 1.255 225 Y CB -1.122 37.159 38.460 -0.298 0.000 0.991 225 Y HN 0.131 nan 8.280 nan 0.000 0.552 226 Y N -0.859 119.259 120.300 -0.304 0.000 2.242 226 Y HA -0.197 4.340 4.550 -0.021 0.000 0.291 226 Y C 2.428 178.296 175.900 -0.054 0.000 1.137 226 Y CA 1.336 59.370 58.100 -0.109 0.000 1.181 226 Y CB -1.052 37.293 38.460 -0.192 0.000 0.989 226 Y HN 0.292 nan 8.280 nan 0.000 0.527 227 Y N 0.013 120.293 120.300 -0.033 0.000 2.314 227 Y HA -0.158 4.335 4.550 -0.094 0.000 0.293 227 Y C 2.019 177.922 175.900 0.005 0.000 1.129 227 Y CA 0.933 58.988 58.100 -0.076 0.000 1.201 227 Y CB -0.185 38.270 38.460 -0.008 0.000 0.999 227 Y HN -0.038 nan 8.280 nan 0.000 0.541 228 I N 0.212 120.854 120.570 0.121 0.000 2.315 228 I HA -0.246 3.874 4.170 -0.083 0.000 0.248 228 I C 2.430 178.540 176.117 -0.012 0.000 1.117 228 I CA 1.423 62.762 61.300 0.065 0.000 1.404 228 I CB -1.383 36.658 38.000 0.069 0.000 1.071 228 I HN 0.221 nan 8.210 nan 0.000 0.419 229 R N 1.549 122.053 120.500 0.006 0.000 2.091 229 R HA -0.160 4.130 4.340 -0.083 0.000 0.238 229 R C 2.370 178.645 176.300 -0.042 0.000 1.136 229 R CA 1.465 57.569 56.100 0.007 0.000 0.959 229 R CB -0.298 30.049 30.300 0.079 0.000 0.856 229 R HN 0.296 nan 8.270 nan 0.000 0.437 230 L N 0.268 121.426 121.223 -0.108 0.000 2.083 230 L HA -0.182 4.108 4.340 -0.083 0.000 0.209 230 L C 2.593 179.345 176.870 -0.195 0.000 1.083 230 L CA 1.466 56.200 54.840 -0.176 0.000 0.752 230 L CB -0.453 41.431 42.059 -0.291 0.000 0.899 230 L HN 0.343 nan 8.230 nan 0.000 0.433 231 Q N -0.123 119.536 119.800 -0.235 0.000 2.291 231 Q HA -0.165 4.125 4.340 -0.083 0.000 0.205 231 Q C 1.802 177.760 176.000 -0.071 0.000 0.970 231 Q CA 1.078 56.787 55.803 -0.157 0.000 0.876 231 Q CB 0.099 28.782 28.738 -0.091 0.000 0.935 231 Q HN 0.449 nan 8.270 nan 0.000 0.455 232 K N -0.194 120.173 120.400 -0.054 0.000 2.354 232 K HA 0.122 4.392 4.320 -0.083 0.000 0.194 232 K C 0.482 177.067 176.600 -0.026 0.000 1.038 232 K CA -0.145 56.125 56.287 -0.029 0.000 1.052 232 K CB 0.705 33.193 32.500 -0.020 0.000 0.861 232 K HN -0.096 nan 8.250 nan 0.000 0.535 233 S N 1.118 116.797 115.700 -0.035 0.000 2.549 233 S HA -0.004 4.417 4.470 -0.083 0.000 0.279 233 S C 1.343 175.930 174.600 -0.022 0.000 1.321 233 S CA -0.228 57.958 58.200 -0.024 0.000 1.054 233 S CB 1.003 64.186 63.200 -0.030 0.000 0.899 233 S HN 0.400 nan 8.310 nan 0.000 0.497 234 T N 1.189 115.736 114.554 -0.012 0.000 3.043 234 T HA 0.030 4.330 4.350 -0.083 0.000 0.263 234 T C 0.481 175.174 174.700 -0.011 0.000 1.094 234 T CA 0.176 62.270 62.100 -0.010 0.000 1.127 234 T CB -0.381 68.485 68.868 -0.004 0.000 0.905 234 T HN 0.601 nan 8.240 nan 0.000 0.490 235 D N 3.824 124.217 120.400 -0.011 0.000 2.581 235 D HA 0.050 4.640 4.640 -0.083 0.000 0.238 235 D C -1.067 175.223 176.300 -0.017 0.000 1.145 235 D CA -1.755 52.238 54.000 -0.012 0.000 0.866 235 D CB 1.254 42.048 40.800 -0.011 0.000 1.151 235 D HN 0.133 nan 8.370 nan 0.000 0.500 236 P HA -0.106 nan 4.420 nan 0.000 0.221 236 P C 0.813 178.102 177.300 -0.018 0.000 1.150 236 P CA 0.817 63.909 63.100 -0.014 0.000 0.800 236 P CB 0.160 31.855 31.700 -0.009 0.000 0.787 237 A N 0.361 123.170 122.820 -0.018 0.000 1.968 237 A HA -0.141 4.130 4.320 -0.083 0.000 0.217 237 A C 1.907 179.472 177.584 -0.031 0.000 1.169 237 A CA 1.620 53.645 52.037 -0.020 0.000 0.638 237 A CB -1.017 17.973 19.000 -0.017 0.000 0.812 237 A HN 0.052 nan 8.150 nan 0.000 0.446 238 D N -0.393 119.985 120.400 -0.037 0.000 2.149 238 D HA -0.097 4.493 4.640 -0.083 0.000 0.201 238 D C 2.005 178.261 176.300 -0.073 0.000 0.972 238 D CA 0.907 54.872 54.000 -0.059 0.000 0.835 238 D CB -0.271 40.495 40.800 -0.057 0.000 0.966 238 D HN 0.292 nan 8.370 nan 0.000 0.476 239 Q N 0.600 120.367 119.800 -0.054 0.000 2.226 239 Q HA -0.113 4.177 4.340 -0.083 0.000 0.204 239 Q C 1.931 177.909 176.000 -0.038 0.000 0.975 239 Q CA 0.650 56.423 55.803 -0.050 0.000 0.866 239 Q CB -0.158 28.561 28.738 -0.033 0.000 0.915 239 Q HN 0.522 nan 8.270 nan 0.000 0.440 240 E N -0.028 120.154 120.200 -0.030 0.000 2.150 240 E HA -0.102 4.198 4.350 -0.083 0.000 0.193 240 E C 1.890 178.478 176.600 -0.021 0.000 0.985 240 E CA 0.652 57.040 56.400 -0.020 0.000 0.814 240 E CB 0.385 30.076 29.700 -0.015 0.000 0.752 240 E HN 0.105 nan 8.360 nan 0.000 0.466 241 V N 0.328 120.221 119.914 -0.036 0.000 2.323 241 V HA -0.203 3.868 4.120 -0.083 0.000 0.244 241 V C 2.404 178.484 176.094 -0.024 0.000 1.041 241 V CA 1.120 63.398 62.300 -0.035 0.000 1.025 241 V CB -0.160 31.627 31.823 -0.059 0.000 0.656 241 V HN 0.147 nan 8.190 nan 0.000 0.451 242 V N -0.108 119.762 119.914 -0.074 0.000 2.332 242 V HA -0.266 3.804 4.120 -0.083 0.000 0.248 242 V C 2.637 178.748 176.094 0.028 0.000 1.055 242 V CA 2.220 64.480 62.300 -0.068 0.000 1.038 242 V CB -0.746 30.971 31.823 -0.178 0.000 0.651 242 V HN 0.605 nan 8.190 nan 0.000 0.450 243 E N -0.743 119.460 120.200 0.005 0.000 2.204 243 E HA -0.198 4.102 4.350 -0.083 0.000 0.195 243 E C 2.138 178.751 176.600 0.023 0.000 0.990 243 E CA 1.207 57.617 56.400 0.017 0.000 0.821 243 E CB -0.202 29.502 29.700 0.007 0.000 0.750 243 E HN 0.722 nan 8.360 nan 0.000 0.477 244 K N -0.904 119.507 120.400 0.019 0.000 2.354 244 K HA 0.184 4.454 4.320 -0.083 0.000 0.194 244 K C 0.039 176.639 176.600 -0.001 0.000 1.045 244 K CA 0.137 56.432 56.287 0.014 0.000 1.026 244 K CB 1.337 33.844 32.500 0.013 0.000 0.866 244 K HN 0.040 nan 8.250 nan 0.000 0.530 245 V N 0.800 120.727 119.914 0.021 0.000 2.789 245 V HA 0.324 4.394 4.120 -0.083 0.000 0.311 245 V C -0.614 175.481 176.094 0.002 0.000 1.073 245 V CA -0.892 61.403 62.300 -0.010 0.000 0.921 245 V CB 2.010 33.878 31.823 0.075 0.000 1.009 245 V HN -0.040 nan 8.190 nan 0.000 0.426 246 S N 3.063 118.545 115.700 -0.363 0.000 2.599 246 S HA 0.716 5.136 4.470 -0.083 0.000 0.294 246 S C -0.780 173.563 174.600 -0.428 0.000 1.094 246 S CA -0.588 57.366 58.200 -0.409 0.000 0.931 246 S CB 2.071 64.937 63.200 -0.556 0.000 1.093 246 S HN 0.726 nan 8.310 nan 0.000 0.488 247 L N 2.662 123.641 121.223 -0.408 0.000 2.276 247 L HA 0.645 4.935 4.340 -0.083 0.000 0.286 247 L C -1.470 175.321 176.870 -0.131 0.000 1.061 247 L CA -0.530 53.994 54.840 -0.527 0.000 0.807 247 L CB 0.357 41.922 42.059 -0.824 0.000 1.177 247 L HN 0.691 nan 8.230 nan 0.000 0.429 248 F N 4.899 124.659 119.950 -0.318 0.000 2.493 248 F HA 0.480 4.954 4.527 -0.088 0.000 0.329 248 F C -1.010 174.588 175.800 -0.336 0.000 1.126 248 F CA -0.718 57.182 58.000 -0.167 0.000 0.937 248 F CB 1.115 40.094 39.000 -0.034 0.000 1.146 248 F HN 0.268 nan 8.300 nan 0.000 0.442 249 F N 7.466 126.949 119.950 -0.779 0.000 2.472 249 F HA 0.338 4.820 4.527 -0.076 0.000 0.364 249 F C -1.957 173.311 175.800 -0.887 0.000 1.090 249 F CA -1.908 55.703 58.000 -0.649 0.000 1.188 249 F CB 0.220 38.950 39.000 -0.450 0.000 1.105 249 F HN 0.300 nan 8.300 nan 0.000 0.536 250 P HA 0.247 nan 4.420 nan 0.000 0.282 250 P C -0.685 176.456 177.300 -0.265 0.000 1.259 250 P CA -0.525 62.376 63.100 -0.332 0.000 0.826 250 P CB 0.768 32.058 31.700 -0.684 0.000 1.064 251 N N -1.721 116.870 118.700 -0.181 0.000 2.741 251 N HA -0.159 4.531 4.740 -0.083 0.000 0.250 251 N C 0.461 175.925 175.510 -0.077 0.000 1.115 251 N CA 1.751 54.743 53.050 -0.097 0.000 0.724 251 N CB -2.458 35.993 38.487 -0.061 0.000 1.090 251 N HN 0.630 nan 8.380 nan 0.000 0.558 252 T N -4.729 109.762 114.554 -0.105 0.000 3.040 252 T HA 0.366 4.667 4.350 -0.083 0.000 0.250 252 T C 1.159 175.815 174.700 -0.072 0.000 1.058 252 T CA 0.166 62.198 62.100 -0.112 0.000 0.988 252 T CB 0.416 69.177 68.868 -0.178 0.000 0.993 252 T HN 0.386 nan 8.240 nan 0.000 0.519 253 G N 1.039 109.818 108.800 -0.034 0.000 2.563 253 G HA2 0.413 4.324 3.960 -0.083 0.000 0.283 253 G HA3 0.413 4.324 3.960 -0.083 0.000 0.283 253 G C -0.259 174.636 174.900 -0.009 0.000 1.309 253 G CA -0.627 44.470 45.100 -0.006 0.000 1.022 253 G HN 0.294 nan 8.290 nan 0.000 0.501 254 S N -0.823 114.876 115.700 -0.001 0.000 2.784 254 S HA 0.305 4.725 4.470 -0.083 0.000 0.322 254 S C 1.681 176.279 174.600 -0.003 0.000 1.234 254 S CA 1.458 59.656 58.200 -0.003 0.000 1.064 254 S CB -0.589 62.611 63.200 0.001 0.000 0.787 254 S HN 2.211 nan 8.310 nan 0.000 0.506 255 G N 3.647 112.443 108.800 -0.006 0.000 2.189 255 G HA2 -0.243 3.667 3.960 -0.083 0.000 0.267 255 G HA3 -0.243 3.667 3.960 -0.083 0.000 0.267 255 G C -0.174 174.727 174.900 0.001 0.000 0.975 255 G CA 0.642 45.740 45.100 -0.003 0.000 0.644 255 G HN 0.709 nan 8.290 nan 0.000 0.537 256 E N -0.907 119.291 120.200 -0.004 0.000 2.242 256 E HA 0.574 4.874 4.350 -0.083 0.000 0.275 256 E C 1.255 177.849 176.600 -0.009 0.000 1.002 256 E CA -0.935 55.465 56.400 -0.001 0.000 0.841 256 E CB 1.027 30.723 29.700 -0.008 0.000 1.109 256 E HN 0.195 nan 8.360 nan 0.000 0.394 257 R N 1.055 121.556 120.500 0.001 0.000 2.119 257 R HA 0.087 4.377 4.340 -0.083 0.000 0.222 257 R C 0.542 176.828 176.300 -0.023 0.000 1.088 257 R CA 0.771 56.865 56.100 -0.010 0.000 0.984 257 R CB 0.159 30.454 30.300 -0.008 0.000 0.884 257 R HN 0.696 nan 8.270 nan 0.000 0.447 258 G N -0.964 107.826 108.800 -0.018 0.000 2.351 258 G HA2 -0.128 3.782 3.960 -0.083 0.000 0.353 258 G HA3 -0.128 3.782 3.960 -0.083 0.000 0.353 258 G C -0.912 174.002 174.900 0.023 0.000 1.358 258 G CA -1.056 44.024 45.100 -0.033 0.000 0.995 258 G HN -0.028 nan 8.290 nan 0.000 0.611 259 T N 0.511 115.076 114.554 0.019 0.000 2.919 259 T HA 0.377 4.678 4.350 -0.083 0.000 0.302 259 T C 0.545 175.360 174.700 0.192 0.000 1.031 259 T CA 0.390 62.575 62.100 0.142 0.000 1.127 259 T CB 0.656 69.629 68.868 0.175 0.000 0.952 259 T HN 0.818 nan 8.240 nan 0.000 0.540 260 H N 3.061 122.285 119.070 0.257 0.000 3.091 260 H HA 0.335 4.841 4.556 -0.083 0.000 0.289 260 H C -0.176 175.210 175.328 0.096 0.000 0.995 260 H CA -0.342 55.781 56.048 0.124 0.000 1.461 260 H CB -0.069 29.708 29.762 0.026 0.000 1.510 260 H HN 0.343 nan 8.280 nan 0.000 0.546 261 V N 3.984 123.680 119.914 -0.363 0.000 2.417 261 V HA 0.415 4.485 4.120 -0.083 0.000 0.291 261 V C 0.048 175.903 176.094 -0.398 0.000 1.024 261 V CA -1.114 61.023 62.300 -0.273 0.000 0.861 261 V CB 1.432 33.158 31.823 -0.162 0.000 0.985 261 V HN 0.791 nan 8.190 nan 0.000 0.436 262 N N 2.439 121.011 118.700 -0.213 0.000 2.592 262 N HA 0.805 5.495 4.740 -0.083 0.000 0.292 262 N C -1.008 174.505 175.510 0.006 0.000 1.260 262 N CA -0.295 52.706 53.050 -0.082 0.000 0.910 262 N CB 2.270 40.801 38.487 0.074 0.000 1.257 262 N HN 0.889 nan 8.380 nan 0.000 0.569 263 V N -1.604 118.336 119.914 0.043 0.000 2.841 263 V HA 0.576 4.646 4.120 -0.083 0.000 0.310 263 V C -0.126 176.020 176.094 0.086 0.000 1.090 263 V CA -1.004 61.327 62.300 0.053 0.000 0.930 263 V CB 1.134 32.989 31.823 0.053 0.000 1.014 263 V HN 0.582 nan 8.190 nan 0.000 0.425 264 S N 2.028 117.780 115.700 0.087 0.000 2.457 264 S HA 0.872 5.292 4.470 -0.083 0.000 0.289 264 S C 0.164 174.964 174.600 0.335 0.000 1.163 264 S CA 0.500 58.796 58.200 0.160 0.000 1.078 264 S CB 0.464 63.690 63.200 0.044 0.000 0.987 264 S HN 1.750 nan 8.310 nan 0.000 0.482 265 G N 2.038 111.111 108.800 0.455 0.000 2.687 265 G HA2 0.821 4.731 3.960 -0.083 0.000 0.291 265 G HA3 0.821 4.731 3.960 -0.083 0.000 0.291 265 G C -1.447 173.786 174.900 0.555 0.000 1.420 265 G CA -0.165 45.241 45.100 0.510 0.000 0.796 265 G HN 1.127 nan 8.290 nan 0.000 0.485 266 A N -1.637 121.459 122.820 0.460 0.000 2.609 266 A HA 1.010 5.280 4.320 -0.083 0.000 0.291 266 A C -0.242 177.488 177.584 0.243 0.000 1.096 266 A CA -0.002 52.237 52.037 0.337 0.000 0.684 266 A CB 1.715 20.797 19.000 0.136 0.000 1.282 266 A HN 2.220 nan 8.150 nan 0.000 0.412 267 G N -1.005 107.839 108.800 0.073 0.000 2.690 267 G HA2 0.584 4.494 3.960 -0.083 0.000 0.291 267 G HA3 0.584 4.494 3.960 -0.083 0.000 0.291 267 G C -1.276 173.777 174.900 0.255 0.000 1.403 267 G CA -0.500 44.574 45.100 -0.043 0.000 0.864 267 G HN 1.141 nan 8.290 nan 0.000 0.480 268 V N 1.725 121.786 119.914 0.245 0.000 2.479 268 V HA 0.154 4.224 4.120 -0.083 0.000 0.281 268 V C 0.984 177.254 176.094 0.293 0.000 1.031 268 V CA -0.216 62.221 62.300 0.227 0.000 1.038 268 V CB 0.495 32.410 31.823 0.153 0.000 0.981 268 V HN 0.530 nan 8.190 nan 0.000 0.478 269 L N 4.229 125.556 121.223 0.173 0.000 2.483 269 L HA 0.086 4.376 4.340 -0.083 0.000 0.275 269 L C 1.690 178.568 176.870 0.014 0.000 1.220 269 L CA 0.161 55.023 54.840 0.036 0.000 0.833 269 L CB 0.219 42.207 42.059 -0.119 0.000 1.102 269 L HN 0.650 nan 8.230 nan 0.000 0.490 270 K N 1.016 121.395 120.400 -0.034 0.000 2.217 270 K HA -0.036 4.235 4.320 -0.083 0.000 0.202 270 K C 0.736 177.319 176.600 -0.028 0.000 1.051 270 K CA 1.001 57.275 56.287 -0.021 0.000 0.952 270 K CB 0.230 32.702 32.500 -0.047 0.000 0.736 270 K HN 0.517 nan 8.250 nan 0.000 0.453 271 N N 0.628 119.297 118.700 -0.052 0.000 2.389 271 N HA 0.118 4.809 4.740 -0.083 0.000 0.260 271 N C -1.180 174.305 175.510 -0.042 0.000 1.191 271 N CA 0.001 53.023 53.050 -0.045 0.000 0.885 271 N CB 1.184 39.638 38.487 -0.055 0.000 1.162 271 N HN 0.083 nan 8.380 nan 0.000 0.512 272 A N 2.271 125.071 122.820 -0.032 0.000 2.537 272 A HA 0.143 4.413 4.320 -0.083 0.000 0.260 272 A C -0.777 176.800 177.584 -0.011 0.000 1.082 272 A CA -0.599 51.423 52.037 -0.026 0.000 0.765 272 A CB 0.363 19.360 19.000 -0.004 0.000 1.019 272 A HN 0.094 nan 8.150 nan 0.000 0.507 273 P HA -0.044 nan 4.420 nan 0.000 0.225 273 P C 0.036 177.340 177.300 0.007 0.000 1.156 273 P CA 0.835 63.934 63.100 -0.002 0.000 0.787 273 P CB 0.220 31.918 31.700 -0.002 0.000 0.802 274 N N 0.387 119.094 118.700 0.011 0.000 2.761 274 N HA 0.114 4.804 4.740 -0.083 0.000 0.317 274 N C 1.265 176.798 175.510 0.039 0.000 1.546 274 N CA -0.250 52.816 53.050 0.026 0.000 1.015 274 N CB 0.320 38.826 38.487 0.033 0.000 1.343 274 N HN 0.115 nan 8.380 nan 0.000 0.504 275 R N 0.751 121.271 120.500 0.033 0.000 2.133 275 R HA -0.172 4.118 4.340 -0.083 0.000 0.247 275 R C 1.278 177.614 176.300 0.061 0.000 1.151 275 R CA 1.549 57.675 56.100 0.043 0.000 0.971 275 R CB 0.151 30.471 30.300 0.035 0.000 0.866 275 R HN 0.288 nan 8.270 nan 0.000 0.447 276 D N -0.659 119.777 120.400 0.059 0.000 2.103 276 D HA -0.082 4.508 4.640 -0.083 0.000 0.199 276 D C 1.625 177.988 176.300 0.106 0.000 0.978 276 D CA 1.250 55.291 54.000 0.069 0.000 0.829 276 D CB 0.087 40.917 40.800 0.049 0.000 0.981 276 D HN 0.335 nan 8.370 nan 0.000 0.464 277 A N 1.104 123.994 122.820 0.116 0.000 1.972 277 A HA -0.058 4.212 4.320 -0.083 0.000 0.219 277 A C 2.342 180.087 177.584 0.267 0.000 1.169 277 A CA 2.118 54.276 52.037 0.201 0.000 0.635 277 A CB -0.620 18.477 19.000 0.162 0.000 0.810 277 A HN 0.323 nan 8.150 nan 0.000 0.446 278 A N 0.106 123.018 122.820 0.152 0.000 1.873 278 A HA -0.073 4.197 4.320 -0.083 0.000 0.215 278 A C 2.103 179.782 177.584 0.159 0.000 1.186 278 A CA 1.496 53.602 52.037 0.116 0.000 0.616 278 A CB -0.602 18.437 19.000 0.064 0.000 0.823 278 A HN 0.488 nan 8.150 nan 0.000 0.442 279 I N -0.146 120.506 120.570 0.138 0.000 2.286 279 I HA -0.280 3.840 4.170 -0.083 0.000 0.248 279 I C 2.921 179.123 176.117 0.142 0.000 1.115 279 I CA 0.974 62.347 61.300 0.121 0.000 1.392 279 I CB -0.372 37.682 38.000 0.090 0.000 1.065 279 I HN 0.372 nan 8.210 nan 0.000 0.418 280 A N 0.663 123.606 122.820 0.205 0.000 1.933 280 A HA -0.258 4.012 4.320 -0.083 0.000 0.218 280 A C 2.219 180.003 177.584 0.332 0.000 1.175 280 A CA 1.440 53.647 52.037 0.283 0.000 0.628 280 A CB -0.887 18.321 19.000 0.346 0.000 0.814 280 A HN 0.457 nan 8.150 nan 0.000 0.444 281 F N 0.518 120.479 119.950 0.018 0.000 2.113 281 F HA -0.095 4.381 4.527 -0.085 0.000 0.297 281 F C 1.960 177.618 175.800 -0.237 0.000 1.103 281 F CA 1.607 59.353 58.000 -0.424 0.000 1.248 281 F CB -0.196 38.422 39.000 -0.638 0.000 0.999 281 F HN 0.131 nan 8.300 nan 0.000 0.475 282 L N 0.056 121.274 121.223 -0.007 0.000 2.012 282 L HA -0.242 4.048 4.340 -0.083 0.000 0.210 282 L C 2.376 179.152 176.870 -0.156 0.000 1.073 282 L CA 1.900 56.678 54.840 -0.103 0.000 0.748 282 L CB -0.919 41.210 42.059 0.118 0.000 0.891 282 L HN 0.207 nan 8.230 nan 0.000 0.431 283 E N -0.788 119.383 120.200 -0.049 0.000 2.110 283 E HA -0.274 4.026 4.350 -0.083 0.000 0.193 283 E C 2.030 178.608 176.600 -0.036 0.000 0.988 283 E CA 1.424 57.811 56.400 -0.022 0.000 0.804 283 E CB -0.218 29.500 29.700 0.029 0.000 0.745 283 E HN 0.443 nan 8.360 nan 0.000 0.458 284 Y N 1.451 121.649 120.300 -0.171 0.000 2.181 284 Y HA -0.190 4.310 4.550 -0.084 0.000 0.288 284 Y C 1.840 177.541 175.900 -0.330 0.000 1.146 284 Y CA 1.323 59.305 58.100 -0.196 0.000 1.164 284 Y CB -0.173 38.203 38.460 -0.141 0.000 0.982 284 Y HN -0.047 nan 8.280 nan 0.000 0.515 285 L N -0.189 120.611 121.223 -0.704 0.000 2.353 285 L HA -0.148 4.142 4.340 -0.083 0.000 0.220 285 L C 2.309 178.973 176.870 -0.343 0.000 1.133 285 L CA 1.005 55.373 54.840 -0.787 0.000 0.798 285 L CB -0.699 40.445 42.059 -1.525 0.000 0.922 285 L HN 0.390 nan 8.230 nan 0.000 0.445 286 A N -0.682 122.041 122.820 -0.160 0.000 2.308 286 A HA 0.109 4.379 4.320 -0.083 0.000 0.217 286 A C 1.200 178.780 177.584 -0.008 0.000 1.216 286 A CA 0.096 52.184 52.037 0.084 0.000 0.864 286 A CB -0.117 18.975 19.000 0.154 0.000 0.902 286 A HN 0.374 nan 8.150 nan 0.000 0.499 287 S N -0.261 115.366 115.700 -0.122 0.000 2.592 287 S HA 0.209 4.629 4.470 -0.083 0.000 0.271 287 S C 0.348 174.898 174.600 -0.084 0.000 1.326 287 S CA 0.010 58.149 58.200 -0.102 0.000 1.024 287 S CB 0.840 63.959 63.200 -0.136 0.000 0.921 287 S HN 0.251 nan 8.310 nan 0.000 0.527 288 D N 1.465 121.842 120.400 -0.038 0.000 2.154 288 D HA -0.149 4.441 4.640 -0.083 0.000 0.190 288 D C 1.344 177.619 176.300 -0.043 0.000 1.003 288 D CA 2.021 56.008 54.000 -0.021 0.000 0.849 288 D CB -0.295 40.502 40.800 -0.006 0.000 0.942 288 D HN 0.663 nan 8.370 nan 0.000 0.446 289 D N -0.229 120.130 120.400 -0.069 0.000 2.092 289 D HA -0.145 4.446 4.640 -0.083 0.000 0.193 289 D C 2.032 178.239 176.300 -0.156 0.000 0.994 289 D CA 1.636 55.588 54.000 -0.081 0.000 0.828 289 D CB -0.528 40.245 40.800 -0.045 0.000 0.963 289 D HN 0.216 nan 8.370 nan 0.000 0.450 290 A N 0.999 123.617 122.820 -0.337 0.000 1.877 290 A HA -0.199 4.071 4.320 -0.083 0.000 0.216 290 A C 2.116 179.578 177.584 -0.204 0.000 1.186 290 A CA 1.350 53.107 52.037 -0.467 0.000 0.620 290 A CB -0.474 18.058 19.000 -0.781 0.000 0.822 290 A HN 0.124 nan 8.150 nan 0.000 0.443 291 Q N -0.739 119.071 119.800 0.016 0.000 2.124 291 Q HA -0.174 4.116 4.340 -0.083 0.000 0.202 291 Q C 2.200 178.262 176.000 0.102 0.000 0.977 291 Q CA 1.607 57.534 55.803 0.206 0.000 0.850 291 Q CB -0.334 28.491 28.738 0.147 0.000 0.901 291 Q HN 0.738 nan 8.270 nan 0.000 0.429 292 R N -0.194 120.317 120.500 0.018 0.000 2.096 292 R HA -0.181 4.109 4.340 -0.083 0.000 0.235 292 R C 2.229 178.510 176.300 -0.032 0.000 1.127 292 R CA 1.209 57.307 56.100 -0.002 0.000 0.968 292 R CB -0.260 30.038 30.300 -0.005 0.000 0.861 292 R HN 0.283 nan 8.270 nan 0.000 0.440 293 Y N -0.019 120.172 120.300 -0.182 0.000 2.114 293 Y HA -0.206 4.294 4.550 -0.084 0.000 0.284 293 Y C 1.578 177.345 175.900 -0.222 0.000 1.143 293 Y CA 1.829 59.778 58.100 -0.253 0.000 1.135 293 Y CB -0.514 37.704 38.460 -0.404 0.000 0.980 293 Y HN -0.001 nan 8.280 nan 0.000 0.499 294 F N 0.352 120.114 119.950 -0.313 0.000 2.126 294 F HA -0.249 4.227 4.527 -0.086 0.000 0.299 294 F C 2.644 178.217 175.800 -0.378 0.000 1.096 294 F CA 1.008 58.760 58.000 -0.414 0.000 1.255 294 F CB -0.718 38.209 39.000 -0.122 0.000 0.997 294 F HN 0.235 nan 8.300 nan 0.000 0.479 295 A N -0.058 122.734 122.820 -0.047 0.000 1.855 295 A HA -0.169 4.101 4.320 -0.083 0.000 0.215 295 A C 1.755 179.253 177.584 -0.143 0.000 1.191 295 A CA 1.868 53.857 52.037 -0.080 0.000 0.613 295 A CB -0.521 18.466 19.000 -0.022 0.000 0.829 295 A HN 0.457 nan 8.150 nan 0.000 0.442 296 E N -1.815 118.288 120.200 -0.162 0.000 2.583 296 E HA 0.221 4.522 4.350 -0.083 0.000 0.213 296 E C 1.271 177.768 176.600 -0.172 0.000 0.989 296 E CA 0.312 56.634 56.400 -0.131 0.000 0.991 296 E CB 0.689 30.347 29.700 -0.070 0.000 1.040 296 E HN 0.542 nan 8.360 nan 0.000 0.481 297 G N 0.869 109.463 108.800 -0.342 0.000 2.739 297 G HA2 -0.071 3.839 3.960 -0.083 0.000 0.200 297 G HA3 -0.071 3.839 3.960 -0.083 0.000 0.200 297 G C 1.216 175.839 174.900 -0.461 0.000 1.069 297 G CA -0.031 44.836 45.100 -0.387 0.000 0.768 297 G HN 0.016 nan 8.290 nan 0.000 0.565 298 N N 0.480 118.804 118.700 -0.627 0.000 2.159 298 N HA 0.064 4.754 4.740 -0.083 0.000 0.217 298 N C 0.606 175.902 175.510 -0.357 0.000 1.223 298 N CA -0.134 52.620 53.050 -0.493 0.000 0.896 298 N CB 0.058 38.142 38.487 -0.671 0.000 1.064 298 N HN 0.078 nan 8.380 nan 0.000 0.518 299 N N 0.387 118.923 118.700 -0.273 0.000 2.741 299 N HA -0.193 4.497 4.740 -0.083 0.000 0.251 299 N C -0.852 174.538 175.510 -0.199 0.000 1.112 299 N CA 0.883 53.825 53.050 -0.180 0.000 0.750 299 N CB -1.236 37.201 38.487 -0.083 0.000 1.119 299 N HN 0.603 nan 8.380 nan 0.000 0.561 300 E N -0.534 119.512 120.200 -0.256 0.000 2.351 300 E HA 0.235 4.535 4.350 -0.083 0.000 0.255 300 E C -0.275 176.204 176.600 -0.201 0.000 1.188 300 E CA -0.399 55.867 56.400 -0.223 0.000 0.940 300 E CB 0.374 29.900 29.700 -0.291 0.000 1.094 300 E HN 0.123 nan 8.360 nan 0.000 0.474 301 Y N 1.605 121.894 120.300 -0.018 0.000 2.404 301 Y HA 0.173 4.672 4.550 -0.085 0.000 0.344 301 Y C -1.804 174.089 175.900 -0.011 0.000 0.995 301 Y CA -2.385 55.715 58.100 0.001 0.000 1.201 301 Y CB 0.288 38.754 38.460 0.011 0.000 1.151 301 Y HN 0.267 nan 8.280 nan 0.000 0.517 302 P HA -0.046 nan 4.420 nan 0.000 0.270 302 P C 0.632 177.995 177.300 0.105 0.000 1.223 302 P CA 0.108 63.278 63.100 0.116 0.000 0.785 302 P CB 1.657 33.424 31.700 0.110 0.000 0.923 303 V N -0.383 119.580 119.914 0.082 0.000 3.621 303 V HA 0.142 4.212 4.120 -0.083 0.000 0.263 303 V C 1.162 177.284 176.094 0.045 0.000 1.272 303 V CA 0.202 62.533 62.300 0.052 0.000 1.080 303 V CB -1.028 30.811 31.823 0.026 0.000 0.816 303 V HN 0.448 nan 8.190 nan 0.000 0.451 304 I N -0.318 120.289 120.570 0.062 0.000 2.532 304 I HA 0.668 4.788 4.170 -0.083 0.000 0.292 304 I C -2.514 173.626 176.117 0.038 0.000 1.014 304 I CA -2.228 59.101 61.300 0.048 0.000 1.340 304 I CB 0.712 38.747 38.000 0.058 0.000 1.422 304 I HN -0.064 nan 8.210 nan 0.000 0.528 305 P HA 0.373 nan 4.420 nan 0.000 0.278 305 P C 0.473 177.786 177.300 0.022 0.000 1.238 305 P CA 0.112 63.224 63.100 0.021 0.000 0.794 305 P CB 1.307 33.014 31.700 0.012 0.000 0.955 306 G N 0.173 108.986 108.800 0.021 0.000 2.231 306 G HA2 -0.121 3.790 3.960 -0.083 0.000 0.206 306 G HA3 -0.121 3.790 3.960 -0.083 0.000 0.206 306 G C -0.427 174.486 174.900 0.021 0.000 0.996 306 G CA 0.066 45.177 45.100 0.019 0.000 0.645 306 G HN 0.747 nan 8.290 nan 0.000 0.498 307 V N 2.415 122.346 119.914 0.028 0.000 2.577 307 V HA 0.816 4.886 4.120 -0.083 0.000 0.303 307 V C -2.181 173.934 176.094 0.035 0.000 1.042 307 V CA -1.617 60.701 62.300 0.030 0.000 0.872 307 V CB 2.077 33.920 31.823 0.035 0.000 0.998 307 V HN 0.207 nan 8.190 nan 0.000 0.423 308 P HA 0.383 nan 4.420 nan 0.000 0.274 308 P C -0.139 177.182 177.300 0.035 0.000 1.231 308 P CA -0.244 62.876 63.100 0.033 0.000 0.790 308 P CB 0.957 32.671 31.700 0.023 0.000 0.951 309 I N 1.615 122.215 120.570 0.051 0.000 2.692 309 I HA -0.035 4.085 4.170 -0.083 0.000 0.284 309 I C 1.395 177.518 176.117 0.010 0.000 1.159 309 I CA 0.239 61.562 61.300 0.040 0.000 1.423 309 I CB -0.058 38.003 38.000 0.103 0.000 1.380 309 I HN 0.402 nan 8.210 nan 0.000 0.580 310 D N 8.003 128.386 120.400 -0.029 0.000 2.488 310 D HA -0.029 4.561 4.640 -0.083 0.000 0.238 310 D C -1.683 174.624 176.300 0.011 0.000 1.138 310 D CA -1.026 52.962 54.000 -0.020 0.000 0.873 310 D CB 1.417 42.189 40.800 -0.047 0.000 1.183 310 D HN 0.223 nan 8.370 nan 0.000 0.458 311 P HA -0.141 nan 4.420 nan 0.000 0.216 311 P C 1.513 178.842 177.300 0.049 0.000 1.150 311 P CA 0.580 63.699 63.100 0.032 0.000 0.837 311 P CB 0.267 31.979 31.700 0.020 0.000 0.786 312 V N -0.742 119.203 119.914 0.052 0.000 2.548 312 V HA -0.171 3.899 4.120 -0.083 0.000 0.249 312 V C 2.315 178.526 176.094 0.195 0.000 1.055 312 V CA 1.312 63.664 62.300 0.087 0.000 1.065 312 V CB -1.131 30.736 31.823 0.073 0.000 0.681 312 V HN 0.063 nan 8.190 nan 0.000 0.462 313 L N 0.956 122.273 121.223 0.157 0.000 2.109 313 L HA 0.094 4.384 4.340 -0.083 0.000 0.207 313 L C 2.403 179.420 176.870 0.244 0.000 1.086 313 L CA 2.097 57.055 54.840 0.197 0.000 0.760 313 L CB -0.822 41.214 42.059 -0.037 0.000 0.910 313 L HN 0.183 nan 8.230 nan 0.000 0.437 314 A N -0.248 122.665 122.820 0.155 0.000 1.930 314 A HA -0.049 4.221 4.320 -0.083 0.000 0.217 314 A C 2.437 180.108 177.584 0.145 0.000 1.175 314 A CA 1.390 53.516 52.037 0.148 0.000 0.627 314 A CB -1.125 17.930 19.000 0.091 0.000 0.815 314 A HN 0.538 nan 8.150 nan 0.000 0.443 315 A N -1.143 121.739 122.820 0.104 0.000 2.093 315 A HA -0.243 4.027 4.320 -0.083 0.000 0.222 315 A C 1.879 179.467 177.584 0.006 0.000 1.162 315 A CA 1.666 53.717 52.037 0.023 0.000 0.655 315 A CB -0.919 18.054 19.000 -0.045 0.000 0.805 315 A HN 0.721 nan 8.150 nan 0.000 0.461 316 H N -1.196 117.969 119.070 0.159 0.000 2.544 316 H HA 0.313 4.820 4.556 -0.081 0.000 0.269 316 H C 1.178 176.655 175.328 0.248 0.000 0.970 316 H CA 0.934 57.114 56.048 0.220 0.000 1.219 316 H CB 0.279 30.210 29.762 0.283 0.000 1.421 316 H HN 0.649 nan 8.280 nan 0.000 0.555 317 G N 0.785 109.742 108.800 0.263 0.000 2.406 317 G HA2 -0.123 3.787 3.960 -0.083 0.000 0.680 317 G HA3 -0.123 3.787 3.960 -0.083 0.000 0.680 317 G C -1.190 173.707 174.900 -0.005 0.000 1.338 317 G CA -1.042 44.114 45.100 0.094 0.000 0.941 317 G HN 0.159 nan 8.290 nan 0.000 0.633 318 Q N -0.494 119.254 119.800 -0.086 0.000 2.311 318 Q HA 0.370 4.660 4.340 -0.083 0.000 0.272 318 Q C 0.650 176.451 176.000 -0.332 0.000 1.012 318 Q CA -0.417 55.307 55.803 -0.130 0.000 0.891 318 Q CB 1.306 29.980 28.738 -0.107 0.000 1.201 318 Q HN 0.719 nan 8.270 nan 0.000 0.391 319 L N 3.165 124.189 121.223 -0.331 0.000 2.477 319 L HA 0.044 4.335 4.340 -0.083 0.000 0.272 319 L C -0.849 175.775 176.870 -0.410 0.000 1.157 319 L CA 0.545 55.071 54.840 -0.522 0.000 0.889 319 L CB 0.171 41.872 42.059 -0.597 0.000 1.158 319 L HN 0.396 nan 8.230 nan 0.000 0.473 320 K N 4.983 125.121 120.400 -0.437 0.000 2.360 320 K HA 0.498 4.768 4.320 -0.083 0.000 0.235 320 K C 0.258 176.734 176.600 -0.207 0.000 1.077 320 K CA -0.059 56.063 56.287 -0.275 0.000 1.035 320 K CB 0.910 33.264 32.500 -0.243 0.000 1.623 320 K HN 0.788 nan 8.250 nan 0.000 0.462 321 G N 0.862 109.550 108.800 -0.186 0.000 2.476 321 G HA2 0.011 3.921 3.960 -0.083 0.000 0.269 321 G HA3 0.011 3.921 3.960 -0.083 0.000 0.269 321 G C -0.661 174.183 174.900 -0.092 0.000 1.195 321 G CA -0.472 44.548 45.100 -0.132 0.000 0.843 321 G HN 0.489 nan 8.290 nan 0.000 0.545 322 D N 1.734 122.099 120.400 -0.059 0.000 2.425 322 D HA 0.057 4.647 4.640 -0.083 0.000 0.247 322 D C -0.709 175.555 176.300 -0.060 0.000 1.147 322 D CA -1.300 52.673 54.000 -0.044 0.000 0.879 322 D CB 1.788 42.583 40.800 -0.009 0.000 1.179 322 D HN 0.104 nan 8.370 nan 0.000 0.456 323 P HA -0.080 nan 4.420 nan 0.000 0.220 323 P C 0.981 178.252 177.300 -0.048 0.000 1.148 323 P CA -0.130 62.939 63.100 -0.053 0.000 0.803 323 P CB 0.154 31.826 31.700 -0.046 0.000 0.782 324 L N 1.505 122.699 121.223 -0.048 0.000 2.795 324 L HA -0.143 4.147 4.340 -0.083 0.000 0.290 324 L C 0.508 177.357 176.870 -0.034 0.000 1.206 324 L CA 0.603 55.416 54.840 -0.044 0.000 0.919 324 L CB -1.255 40.775 42.059 -0.049 0.000 1.227 324 L HN -0.028 nan 8.230 nan 0.000 0.483 325 N N 2.349 121.035 118.700 -0.024 0.000 2.411 325 N HA 0.023 4.713 4.740 -0.083 0.000 0.261 325 N C 1.199 176.706 175.510 -0.005 0.000 1.248 325 N CA 0.440 53.485 53.050 -0.008 0.000 0.885 325 N CB 0.747 39.232 38.487 -0.004 0.000 1.062 325 N HN 0.548 nan 8.380 nan 0.000 0.471 326 V N 1.219 121.149 119.914 0.026 0.000 3.241 326 V HA -0.143 3.927 4.120 -0.083 0.000 0.269 326 V C 1.830 177.925 176.094 0.002 0.000 1.151 326 V CA 1.575 63.892 62.300 0.030 0.000 1.158 326 V CB -0.992 30.876 31.823 0.075 0.000 0.764 326 V HN 0.737 nan 8.190 nan 0.000 0.508 327 S N 0.797 116.490 115.700 -0.012 0.000 2.402 327 S HA -0.211 4.209 4.470 -0.083 0.000 0.229 327 S C 1.825 176.094 174.600 -0.552 0.000 1.021 327 S CA 1.408 59.465 58.200 -0.238 0.000 0.974 327 S CB -0.955 62.223 63.200 -0.036 0.000 0.800 327 S HN 0.672 nan 8.310 nan 0.000 0.484 328 N N 1.607 120.162 118.700 -0.241 0.000 2.205 328 N HA -0.042 4.648 4.740 -0.083 0.000 0.186 328 N C 1.423 176.878 175.510 -0.091 0.000 1.015 328 N CA 1.168 54.151 53.050 -0.112 0.000 0.862 328 N CB -0.533 37.972 38.487 0.030 0.000 0.986 328 N HN 0.302 nan 8.380 nan 0.000 0.429 329 L N 0.560 121.723 121.223 -0.101 0.000 2.079 329 L HA -0.076 4.214 4.340 -0.083 0.000 0.210 329 L C 2.395 179.221 176.870 -0.072 0.000 1.081 329 L CA 1.502 56.330 54.840 -0.021 0.000 0.752 329 L CB -1.205 40.876 42.059 0.037 0.000 0.896 329 L HN 0.158 nan 8.230 nan 0.000 0.433 330 G N -2.022 106.622 108.800 -0.259 0.000 2.492 330 G HA2 -0.141 3.769 3.960 -0.083 0.000 0.214 330 G HA3 -0.141 3.769 3.960 -0.083 0.000 0.214 330 G C 1.824 176.424 174.900 -0.500 0.000 1.147 330 G CA 0.280 45.274 45.100 -0.177 0.000 0.809 330 G HN 0.252 nan 8.290 nan 0.000 0.533 331 R N -0.663 119.189 120.500 -1.080 0.000 2.081 331 R HA -0.040 4.250 4.340 -0.083 0.000 0.235 331 R C 1.064 177.041 176.300 -0.539 0.000 1.131 331 R CA 1.028 56.523 56.100 -1.008 0.000 0.960 331 R CB -0.254 29.472 30.300 -0.956 0.000 0.856 331 R HN 0.422 nan 8.270 nan 0.000 0.436 332 Y N 0.559 120.736 120.300 -0.205 0.000 2.583 332 Y HA 0.176 4.676 4.550 -0.084 0.000 0.294 332 Y C 1.701 177.575 175.900 -0.042 0.000 1.170 332 Y CA -0.227 57.821 58.100 -0.087 0.000 1.265 332 Y CB 0.369 38.782 38.460 -0.079 0.000 1.119 332 Y HN 0.113 nan 8.280 nan 0.000 0.522 333 Q N 0.282 120.118 119.800 0.059 0.000 2.049 333 Q HA -0.103 4.187 4.340 -0.083 0.000 0.198 333 Q C -0.591 175.443 176.000 0.056 0.000 0.971 333 Q CA 1.385 57.227 55.803 0.064 0.000 0.833 333 Q CB -1.040 27.744 28.738 0.076 0.000 0.896 333 Q HN 0.416 nan 8.270 nan 0.000 0.434 334 P HA -0.140 nan 4.420 nan 0.000 0.215 334 P C 0.578 177.910 177.300 0.052 0.000 1.157 334 P CA 1.291 64.420 63.100 0.048 0.000 0.868 334 P CB -0.068 31.661 31.700 0.048 0.000 0.788 335 D N -1.032 119.414 120.400 0.077 0.000 2.104 335 D HA -0.143 4.447 4.640 -0.083 0.000 0.194 335 D C 2.140 178.490 176.300 0.084 0.000 0.994 335 D CA 1.363 55.422 54.000 0.099 0.000 0.830 335 D CB -0.988 39.915 40.800 0.172 0.000 0.959 335 D HN 0.071 nan 8.370 nan 0.000 0.452 336 S N 0.085 115.834 115.700 0.082 0.000 2.353 336 S HA -0.192 4.228 4.470 -0.083 0.000 0.222 336 S C 2.082 176.681 174.600 -0.001 0.000 1.035 336 S CA 1.849 60.078 58.200 0.048 0.000 1.025 336 S CB -0.358 62.864 63.200 0.037 0.000 0.902 336 S HN 0.259 nan 8.310 nan 0.000 0.440 337 A N 1.907 124.719 122.820 -0.013 0.000 1.873 337 A HA -0.204 4.066 4.320 -0.083 0.000 0.218 337 A C 2.276 179.850 177.584 -0.016 0.000 1.193 337 A CA 2.012 54.026 52.037 -0.039 0.000 0.629 337 A CB -0.934 18.053 19.000 -0.022 0.000 0.826 337 A HN 0.637 nan 8.150 nan 0.000 0.447 338 R N -1.181 119.327 120.500 0.014 0.000 2.073 338 R HA -0.131 4.159 4.340 -0.083 0.000 0.234 338 R C 2.112 178.433 176.300 0.035 0.000 1.134 338 R CA 1.717 57.832 56.100 0.026 0.000 0.952 338 R CB -0.407 29.916 30.300 0.037 0.000 0.850 338 R HN 0.450 nan 8.270 nan 0.000 0.433 339 L N 0.687 121.938 121.223 0.047 0.000 2.027 339 L HA -0.111 4.179 4.340 -0.083 0.000 0.206 339 L C 2.266 179.178 176.870 0.071 0.000 1.074 339 L CA 1.715 56.594 54.840 0.066 0.000 0.745 339 L CB -0.244 41.868 42.059 0.090 0.000 0.898 339 L HN 0.233 nan 8.230 nan 0.000 0.433 340 M N -1.189 118.440 119.600 0.050 0.000 2.213 340 M HA -0.201 4.229 4.480 -0.083 0.000 0.263 340 M C 2.027 178.380 176.300 0.088 0.000 1.062 340 M CA 1.343 56.688 55.300 0.074 0.000 1.105 340 M CB -0.651 31.867 32.600 -0.137 0.000 1.385 340 M HN 0.377 nan 8.290 nan 0.000 0.417 341 N N 0.730 119.452 118.700 0.037 0.000 2.084 341 N HA -0.165 4.525 4.740 -0.083 0.000 0.190 341 N C 1.462 177.006 175.510 0.057 0.000 1.030 341 N CA 1.468 54.544 53.050 0.043 0.000 0.849 341 N CB -0.008 38.492 38.487 0.021 0.000 1.012 341 N HN 0.458 nan 8.380 nan 0.000 0.423 342 E N 0.045 120.276 120.200 0.052 0.000 2.077 342 E HA -0.149 4.151 4.350 -0.083 0.000 0.193 342 E C 1.873 178.502 176.600 0.048 0.000 0.989 342 E CA 1.446 57.874 56.400 0.047 0.000 0.800 342 E CB 0.062 29.788 29.700 0.044 0.000 0.746 342 E HN 0.367 nan 8.360 nan 0.000 0.452 343 V N -2.991 116.959 119.914 0.060 0.000 3.461 343 V HA 0.302 4.372 4.120 -0.083 0.000 0.267 343 V C 1.271 177.391 176.094 0.045 0.000 1.186 343 V CA 0.836 63.158 62.300 0.037 0.000 1.154 343 V CB -0.005 31.828 31.823 0.017 0.000 0.802 343 V HN 0.339 nan 8.190 nan 0.000 0.474 344 G N -1.692 107.165 108.800 0.095 0.000 2.144 344 G HA2 -0.277 3.633 3.960 -0.083 0.000 0.218 344 G HA3 -0.277 3.633 3.960 -0.083 0.000 0.218 344 G C -0.270 174.767 174.900 0.228 0.000 0.988 344 G CA -0.008 45.162 45.100 0.116 0.000 0.659 344 G HN 0.765 nan 8.290 nan 0.000 0.522 345 W N 3.372 124.702 121.300 0.051 0.000 2.655 345 W HA 0.561 5.156 4.660 -0.109 0.000 0.333 345 W C 0.484 177.064 176.519 0.102 0.000 1.382 345 W CA -0.430 57.005 57.345 0.150 0.000 1.398 345 W CB -0.165 29.360 29.460 0.109 0.000 1.481 345 W HN 0.441 nan 8.180 nan 0.000 0.526 346 Q N 0.000 120.121 119.800 0.535 0.000 2.315 346 Q HA 0.000 4.290 4.340 -0.083 0.000 0.214 346 Q CA 0.000 55.960 55.803 0.261 0.000 1.022 346 Q CB 0.000 28.839 28.738 0.169 0.000 1.108 346 Q HN 0.000 nan 8.270 nan 0.000 0.481