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 2b2c_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLHKGWFTEF SPDDLXXXXX XXXXXXXXXX XXXXXXXXGA WPGQAFSLQV DATA SEQUENCE KKVLFHEKSK YQDVLVFEST TYGNVLVLDG IVQATERDEF SYQEMLAHLP DATA SEQUENCE MFAHPDPKRV LIIGGGDGGI LREVLKHESV EKVTMCEIDE MVIDVAKKFL DATA SEQUENCE PGMSCGFSHP KLDLFCGDGF EFLKNHKNEF DVIITDSXXX XXXXXXXXXX DATA SEQUENCE SYYELLRDAL KEDGILSSQG ESVWLHLPLI AHLVAFNRKI FPAVTYAQSI DATA SEQUENCE VSTYPSGSMG YLICAKNANR DVTTPARTLT AEQIKALNLR FYNSEVHKAA DATA SEQUENCE FVLPQFVKNA LE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.839 176.600 0.399 0.000 0.988 3 K CA 0.000 56.507 56.287 0.367 0.000 0.838 3 K CB 0.000 32.753 32.500 0.422 0.000 1.064 4 L N 1.730 123.161 121.223 0.347 0.000 2.380 4 L HA 0.160 -13.075 4.340 -29.292 0.000 0.273 4 L C 0.979 177.997 176.870 0.248 0.000 1.138 4 L CA 0.341 55.341 54.840 0.266 0.000 0.832 4 L CB 0.539 42.676 42.059 0.130 0.000 1.124 4 L HN 0.127 nan 8.230 nan 0.000 0.454 5 H N 1.051 120.175 119.070 0.091 0.000 4.756 5 H HA 0.351 -12.671 4.556 -29.298 0.000 0.239 5 H C -0.178 175.203 175.328 0.089 0.000 1.372 5 H CA -0.359 55.742 56.048 0.089 0.000 0.781 5 H CB 0.342 30.163 29.762 0.098 0.000 1.367 5 H HN 0.333 nan 8.280 nan 0.000 0.487 6 K N 1.192 121.780 120.400 0.313 0.000 3.006 6 K HA 0.274 -12.981 4.320 -29.292 0.000 0.262 6 K C 0.118 176.856 176.600 0.230 0.000 1.289 6 K CA 0.488 56.913 56.287 0.230 0.000 1.245 6 K CB 0.079 32.722 32.500 0.240 0.000 1.614 6 K HN 0.812 nan 8.250 nan 0.000 0.322 7 G N 0.379 109.234 108.800 0.091 0.000 2.153 7 G HA2 -0.250 -13.866 3.960 -29.292 0.000 0.252 7 G HA3 -0.250 -13.866 3.960 -29.292 0.000 0.252 7 G C -0.755 173.994 174.900 -0.250 0.000 0.994 7 G CA -0.240 44.810 45.100 -0.083 0.000 0.698 7 G HN 0.470 nan 8.290 nan 0.000 0.521 8 W N -0.789 120.487 121.300 -0.041 0.000 2.781 8 W HA 0.666 -12.252 4.660 -29.296 0.000 0.333 8 W C -0.255 176.223 176.519 -0.068 0.000 1.047 8 W CA -1.455 55.845 57.345 -0.075 0.000 1.236 8 W CB 1.101 30.505 29.460 -0.093 0.000 1.394 8 W HN 0.148 nan 8.180 nan 0.000 0.466 9 F N 3.393 123.329 119.950 -0.024 0.000 2.408 9 F HA 0.656 -12.388 4.527 -29.284 0.000 0.344 9 F C 0.043 175.827 175.800 -0.026 0.000 1.112 9 F CA -0.069 57.893 58.000 -0.063 0.000 1.096 9 F CB 1.061 39.940 39.000 -0.201 0.000 1.129 9 F HN 0.031 nan 8.300 nan 0.000 0.486 10 T N 5.785 119.706 114.554 -1.056 0.000 2.815 10 T HA 0.124 -13.101 4.350 -29.292 0.000 0.289 10 T C -0.490 173.506 174.700 -1.173 0.000 1.000 10 T CA -0.574 60.914 62.100 -1.021 0.000 0.958 10 T CB 0.844 69.108 68.868 -1.007 0.000 0.944 10 T HN 0.650 nan 8.240 nan 0.000 0.442 11 E N 4.123 123.893 120.200 -0.717 0.000 1.775 11 E HA 0.158 -13.068 4.350 -29.292 0.000 0.266 11 E C -0.603 176.009 176.600 0.020 0.000 1.191 11 E CA -0.236 56.060 56.400 -0.174 0.000 1.048 11 E CB -0.062 29.730 29.700 0.153 0.000 1.081 11 E HN 0.478 nan 8.360 nan 0.000 0.434 12 F N 1.097 121.085 119.950 0.063 0.000 2.450 12 F HA 0.022 -13.032 4.527 -29.302 0.000 0.339 12 F C 1.383 177.237 175.800 0.091 0.000 1.146 12 F CA -0.163 57.890 58.000 0.088 0.000 1.267 12 F CB 1.035 40.017 39.000 -0.030 0.000 1.178 12 F HN 0.161 nan 8.300 nan 0.000 0.585 13 S N 2.674 118.417 115.700 0.071 0.000 2.549 13 S HA 0.107 -12.998 4.470 -29.292 0.000 0.283 13 S C -1.411 172.997 174.600 -0.320 0.000 1.320 13 S CA -1.303 56.515 58.200 -0.636 0.000 1.058 13 S CB 0.887 63.687 63.200 -0.666 0.000 0.882 13 S HN 0.313 nan 8.310 nan 0.000 0.498 14 P HA -0.136 nan 4.420 nan 0.000 0.218 14 P C -0.391 176.818 177.300 -0.152 0.000 1.150 14 P CA 1.115 64.094 63.100 -0.202 0.000 0.841 14 P CB -0.154 31.414 31.700 -0.220 0.000 0.784 15 D N 0.912 121.206 120.400 -0.177 0.000 2.422 15 D HA 0.014 -12.921 4.640 -29.292 0.000 0.263 15 D C 0.066 176.288 176.300 -0.129 0.000 1.334 15 D CA 0.680 54.602 54.000 -0.129 0.000 1.105 15 D CB -0.403 40.326 40.800 -0.117 0.000 1.107 15 D HN 0.143 nan 8.370 nan 0.000 0.522 16 D N 2.464 122.790 120.400 -0.125 0.000 2.968 16 D HA 0.244 -12.691 4.640 -29.292 0.000 0.301 16 D C -0.973 175.246 176.300 -0.135 0.000 1.226 16 D CA -0.339 53.562 54.000 -0.165 0.000 0.746 16 D CB -0.062 40.651 40.800 -0.145 0.000 1.278 16 D HN 0.127 nan 8.370 nan 0.000 0.544 42 A N -0.020 122.798 122.820 -0.005 0.000 2.284 42 A HA 0.796 -12.460 4.320 -29.292 0.000 0.317 42 A C -0.669 177.061 177.584 0.242 0.000 1.120 42 A CA -0.506 51.465 52.037 -0.111 0.000 0.900 42 A CB 0.430 19.274 19.000 -0.260 0.000 1.319 42 A HN 1.008 nan 8.150 nan 0.000 0.494 43 W N -0.733 120.633 121.300 0.110 0.000 1.890 43 W HA 0.516 -12.404 4.660 -29.301 0.000 0.293 43 W C -2.930 173.611 176.519 0.036 0.000 0.895 43 W CA -2.459 54.922 57.345 0.060 0.000 1.968 43 W CB -0.327 29.138 29.460 0.009 0.000 2.198 43 W HN 0.348 nan 8.180 nan 0.000 0.401 44 P HA 0.249 nan 4.420 nan 0.000 0.271 44 P C 1.007 178.352 177.300 0.074 0.000 1.216 44 P CA 1.071 64.183 63.100 0.021 0.000 0.776 44 P CB 1.470 33.167 31.700 -0.004 0.000 0.881 45 G N 1.436 110.280 108.800 0.075 0.000 2.134 45 G HA2 -0.135 -13.751 3.960 -29.292 0.000 0.209 45 G HA3 -0.135 -13.751 3.960 -29.292 0.000 0.209 45 G C -0.215 174.732 174.900 0.080 0.000 0.993 45 G CA 0.277 45.416 45.100 0.064 0.000 0.669 45 G HN 0.901 nan 8.290 nan 0.000 0.519 46 Q N -1.751 118.133 119.800 0.140 0.000 2.575 46 Q HA 0.834 -12.401 4.340 -29.292 0.000 0.290 46 Q C -0.819 175.286 176.000 0.174 0.000 0.963 46 Q CA -0.548 55.325 55.803 0.117 0.000 0.783 46 Q CB 1.577 30.367 28.738 0.088 0.000 1.467 46 Q HN 1.835 nan 8.270 nan 0.000 0.402 47 A N 0.614 123.463 122.820 0.048 0.000 2.597 47 A HA 0.707 -12.548 4.320 -29.292 0.000 0.292 47 A C -2.336 175.205 177.584 -0.072 0.000 1.057 47 A CA -0.615 51.406 52.037 -0.026 0.000 0.674 47 A CB 1.493 20.317 19.000 -0.293 0.000 1.278 47 A HN 0.699 nan 8.150 nan 0.000 0.416 48 F N 1.240 121.039 119.950 -0.250 0.000 2.532 48 F HA 0.797 -12.253 4.527 -29.295 0.000 0.321 48 F C -0.197 175.480 175.800 -0.205 0.000 1.089 48 F CA -0.337 57.534 58.000 -0.215 0.000 0.926 48 F CB 2.313 41.190 39.000 -0.204 0.000 1.168 48 F HN 0.518 nan 8.300 nan 0.000 0.459 49 S N 5.700 120.800 115.700 -1.000 0.000 2.536 49 S HA 0.712 -12.393 4.470 -29.292 0.000 0.287 49 S C -1.176 173.157 174.600 -0.445 0.000 1.101 49 S CA -0.719 57.140 58.200 -0.567 0.000 0.950 49 S CB 1.752 64.739 63.200 -0.356 0.000 1.056 49 S HN 0.600 nan 8.310 nan 0.000 0.481 50 L N 2.154 123.364 121.223 -0.022 0.000 2.346 50 L HA 0.504 -12.731 4.340 -29.292 0.000 0.276 50 L C 0.062 176.896 176.870 -0.060 0.000 1.006 50 L CA -0.615 54.249 54.840 0.040 0.000 0.817 50 L CB 1.841 43.996 42.059 0.159 0.000 1.272 50 L HN 0.599 nan 8.230 nan 0.000 0.421 51 Q N 1.859 121.340 119.800 -0.532 0.000 2.286 51 Q HA 0.359 -12.876 4.340 -29.292 0.000 0.257 51 Q C -1.209 174.543 176.000 -0.413 0.000 0.941 51 Q CA -0.474 54.694 55.803 -1.057 0.000 0.912 51 Q CB 1.512 29.479 28.738 -1.284 0.000 1.192 51 Q HN 0.414 nan 8.270 nan 0.000 0.410 52 V N 5.221 124.879 119.914 -0.428 0.000 2.394 52 V HA 0.132 -13.323 4.120 -29.292 0.000 0.282 52 V C 0.907 176.906 176.094 -0.158 0.000 1.031 52 V CA -0.356 61.795 62.300 -0.248 0.000 0.881 52 V CB 1.437 32.990 31.823 -0.450 0.000 0.982 52 V HN 0.875 nan 8.190 nan 0.000 0.451 53 K N 3.638 124.018 120.400 -0.032 0.000 2.044 53 K HA 0.104 -13.152 4.320 -29.292 0.000 0.204 53 K C 0.257 176.851 176.600 -0.010 0.000 1.045 53 K CA 0.944 57.218 56.287 -0.020 0.000 0.951 53 K CB 0.317 32.829 32.500 0.020 0.000 0.738 53 K HN 0.806 nan 8.250 nan 0.000 0.443 54 K N -0.598 119.819 120.400 0.027 0.000 2.572 54 K HA 0.243 -13.012 4.320 -29.292 0.000 0.263 54 K C -1.004 175.635 176.600 0.065 0.000 0.932 54 K CA -0.892 55.411 56.287 0.027 0.000 0.838 54 K CB 1.892 34.415 32.500 0.037 0.000 1.366 54 K HN -0.242 nan 8.250 nan 0.000 0.425 55 V N 2.797 122.736 119.914 0.041 0.000 2.843 55 V HA 0.027 -13.429 4.120 -29.292 0.000 0.305 55 V C 0.659 176.787 176.094 0.056 0.000 1.065 55 V CA -0.313 62.029 62.300 0.070 0.000 1.116 55 V CB 0.816 32.671 31.823 0.054 0.000 0.968 55 V HN 0.720 nan 8.190 nan 0.000 0.487 56 L N 3.385 124.614 121.223 0.010 0.000 2.920 56 L HA 0.491 -12.744 4.340 -29.292 0.000 0.257 56 L C -0.280 176.549 176.870 -0.069 0.000 1.150 56 L CA 0.812 55.613 54.840 -0.065 0.000 0.959 56 L CB 0.461 42.380 42.059 -0.234 0.000 1.321 56 L HN 0.698 nan 8.230 nan 0.000 0.555 57 F N -0.503 119.324 119.950 -0.205 0.000 2.767 57 F HA 0.319 -12.737 4.527 -29.306 0.000 0.317 57 F C -1.137 174.664 175.800 0.001 0.000 1.119 57 F CA -0.837 57.083 58.000 -0.132 0.000 0.971 57 F CB 0.813 39.616 39.000 -0.329 0.000 1.251 57 F HN 0.036 nan 8.300 nan 0.000 0.450 58 H N 3.156 122.006 119.070 -0.367 0.000 3.402 58 H HA 0.336 4.914 4.556 0.036 0.000 0.377 58 H C -1.643 173.528 175.328 -0.261 0.000 1.563 58 H CA -0.392 55.588 56.048 -0.113 0.000 1.661 58 H CB 0.709 30.447 29.762 -0.040 0.000 2.223 58 H HN 0.668 nan 8.280 nan 0.000 0.569 59 E N 1.957 122.179 120.200 0.036 0.000 2.339 59 E HA 0.327 -12.898 4.350 -29.292 0.000 0.262 59 E C -1.099 175.611 176.600 0.185 0.000 0.934 59 E CA -1.018 55.391 56.400 0.014 0.000 0.802 59 E CB 2.029 31.682 29.700 -0.078 0.000 1.275 59 E HN 0.301 nan 8.360 nan 0.000 0.427 60 K N 1.237 121.694 120.400 0.096 0.000 2.265 60 K HA 0.365 -12.890 4.320 -29.292 0.000 0.267 60 K C -0.426 176.223 176.600 0.082 0.000 0.994 60 K CA -0.377 55.971 56.287 0.101 0.000 0.860 60 K CB 0.857 33.389 32.500 0.054 0.000 1.099 60 K HN 0.642 nan 8.250 nan 0.000 0.448 61 S N 2.884 118.647 115.700 0.104 0.000 2.652 61 S HA 0.126 -12.980 4.470 -29.292 0.000 0.267 61 S C 0.734 175.308 174.600 -0.042 0.000 1.201 61 S CA -0.474 57.760 58.200 0.058 0.000 0.996 61 S CB 0.735 64.007 63.200 0.121 0.000 1.054 61 S HN 0.730 nan 8.310 nan 0.000 0.561 62 K N -0.529 119.748 120.400 -0.205 0.000 2.569 62 K HA 0.096 -13.159 4.320 -29.292 0.000 0.193 62 K C -0.036 176.239 176.600 -0.543 0.000 1.026 62 K CA 0.635 56.686 56.287 -0.394 0.000 1.093 62 K CB -0.442 31.761 32.500 -0.495 0.000 0.849 62 K HN 0.680 nan 8.250 nan 0.000 0.509 63 Y N 0.849 121.169 120.300 0.033 0.000 2.784 63 Y HA 0.125 -12.903 4.550 -29.298 0.000 0.267 63 Y C 0.392 176.318 175.900 0.044 0.000 1.117 63 Y CA -0.543 57.576 58.100 0.032 0.000 1.231 63 Y CB 0.583 39.057 38.460 0.023 0.000 1.441 63 Y HN 0.103 nan 8.280 nan 0.000 0.469 64 Q N 0.363 120.290 119.800 0.212 0.000 2.418 64 Q HA 0.302 -12.933 4.340 -29.292 0.000 0.282 64 Q C -1.909 174.181 176.000 0.151 0.000 1.044 64 Q CA -0.935 54.964 55.803 0.160 0.000 0.813 64 Q CB 2.347 31.173 28.738 0.147 0.000 1.428 64 Q HN 0.105 nan 8.270 nan 0.000 0.402 65 D N 1.306 121.796 120.400 0.150 0.000 2.382 65 D HA 0.199 -12.736 4.640 -29.292 0.000 0.259 65 D C -1.003 175.397 176.300 0.166 0.000 1.224 65 D CA 0.104 54.216 54.000 0.186 0.000 0.894 65 D CB 1.146 42.073 40.800 0.211 0.000 1.127 65 D HN 0.434 nan 8.370 nan 0.000 0.487 66 V N 6.422 126.458 119.914 0.204 0.000 2.378 66 V HA 0.524 -12.931 4.120 -29.292 0.000 0.288 66 V C -1.428 174.764 176.094 0.164 0.000 1.016 66 V CA -0.718 61.677 62.300 0.157 0.000 0.840 66 V CB 1.161 33.083 31.823 0.165 0.000 0.994 66 V HN 0.581 nan 8.190 nan 0.000 0.431 67 L N 7.315 128.514 121.223 -0.039 0.000 2.409 67 L HA 0.826 -12.409 4.340 -29.292 0.000 0.272 67 L C -1.345 175.436 176.870 -0.148 0.000 0.980 67 L CA -0.611 54.122 54.840 -0.179 0.000 0.826 67 L CB 2.015 43.787 42.059 -0.478 0.000 1.268 67 L HN 0.698 nan 8.230 nan 0.000 0.407 68 V N 5.442 125.280 119.914 -0.126 0.000 2.735 68 V HA 0.721 -12.734 4.120 -29.292 0.000 0.310 68 V C -1.381 174.621 176.094 -0.154 0.000 1.061 68 V CA -0.379 61.758 62.300 -0.272 0.000 0.913 68 V CB 1.888 33.458 31.823 -0.422 0.000 1.005 68 V HN 0.660 nan 8.190 nan 0.000 0.428 69 F N 2.207 122.025 119.950 -0.221 0.000 2.601 69 F HA 0.690 -12.379 4.527 -29.325 0.000 0.309 69 F C -0.530 175.212 175.800 -0.096 0.000 1.089 69 F CA -1.012 56.895 58.000 -0.156 0.000 0.940 69 F CB 1.582 40.498 39.000 -0.139 0.000 1.273 69 F HN 0.699 nan 8.300 nan 0.000 0.450 70 E N 2.309 122.588 120.200 0.132 0.000 2.257 70 E HA 0.380 -12.846 4.350 -29.292 0.000 0.278 70 E C -0.530 176.216 176.600 0.243 0.000 1.049 70 E CA -0.333 56.132 56.400 0.110 0.000 0.876 70 E CB 0.814 30.570 29.700 0.093 0.000 1.035 70 E HN 0.817 nan 8.360 nan 0.000 0.419 71 S N 2.800 118.614 115.700 0.190 0.000 2.654 71 S HA 0.196 -12.909 4.470 -29.292 0.000 0.283 71 S C 1.032 175.700 174.600 0.113 0.000 1.180 71 S CA -0.397 57.943 58.200 0.234 0.000 1.021 71 S CB 1.724 65.084 63.200 0.267 0.000 1.018 71 S HN 0.566 nan 8.310 nan 0.000 0.532 72 T N 1.391 115.973 114.554 0.046 0.000 2.684 72 T HA -0.091 -13.317 4.350 -29.292 0.000 0.267 72 T C 1.650 176.384 174.700 0.057 0.000 1.036 72 T CA 2.164 64.271 62.100 0.012 0.000 1.148 72 T CB -0.777 68.052 68.868 -0.066 0.000 0.863 72 T HN 0.960 nan 8.240 nan 0.000 0.436 73 T N -2.666 111.962 114.554 0.123 0.000 3.004 73 T HA 0.263 -12.962 4.350 -29.292 0.000 0.266 73 T C 1.030 175.773 174.700 0.072 0.000 0.986 73 T CA -0.406 61.761 62.100 0.112 0.000 0.902 73 T CB -0.186 68.761 68.868 0.132 0.000 1.118 73 T HN 0.385 nan 8.240 nan 0.000 0.522 74 Y N 2.009 122.340 120.300 0.053 0.000 2.481 74 Y HA 0.492 -12.533 4.550 -29.291 0.000 0.247 74 Y C 1.761 177.675 175.900 0.022 0.000 1.151 74 Y CA 0.014 58.148 58.100 0.056 0.000 1.238 74 Y CB 0.661 39.169 38.460 0.081 0.000 1.179 74 Y HN 0.574 nan 8.280 nan 0.000 0.524 75 G N 0.984 109.850 108.800 0.110 0.000 2.598 75 G HA2 -0.299 -13.914 3.960 -29.292 0.000 0.244 75 G HA3 -0.299 -13.914 3.960 -29.292 0.000 0.244 75 G C -0.643 174.269 174.900 0.020 0.000 1.302 75 G CA -0.606 44.529 45.100 0.059 0.000 0.903 75 G HN 0.229 nan 8.290 nan 0.000 0.575 76 N N 0.340 119.036 118.700 -0.007 0.000 2.497 76 N HA 0.426 -12.409 4.740 -29.292 0.000 0.268 76 N C 0.346 175.748 175.510 -0.181 0.000 1.171 76 N CA 0.577 53.573 53.050 -0.089 0.000 0.948 76 N CB 1.482 39.961 38.487 -0.013 0.000 1.069 76 N HN 1.459 nan 8.380 nan 0.000 0.460 77 V N 0.929 120.579 119.914 -0.440 0.000 2.656 77 V HA 0.599 -12.856 4.120 -29.292 0.000 0.307 77 V C -0.758 175.023 176.094 -0.522 0.000 1.051 77 V CA -1.124 60.889 62.300 -0.480 0.000 0.893 77 V CB 1.714 33.185 31.823 -0.586 0.000 0.999 77 V HN 0.438 nan 8.190 nan 0.000 0.426 78 L N 6.656 127.706 121.223 -0.288 0.000 2.264 78 L HA 0.802 -12.433 4.340 -29.292 0.000 0.289 78 L C -0.384 176.377 176.870 -0.182 0.000 1.044 78 L CA -0.035 54.673 54.840 -0.221 0.000 0.807 78 L CB 1.457 43.448 42.059 -0.114 0.000 1.192 78 L HN 0.913 nan 8.230 nan 0.000 0.425 79 V N 7.039 126.835 119.914 -0.197 0.000 2.495 79 V HA 0.605 -12.850 4.120 -29.292 0.000 0.298 79 V C -1.052 175.024 176.094 -0.029 0.000 1.031 79 V CA -0.557 61.678 62.300 -0.109 0.000 0.871 79 V CB 1.716 33.401 31.823 -0.230 0.000 0.988 79 V HN 0.741 nan 8.190 nan 0.000 0.432 80 L N 5.593 126.846 121.223 0.049 0.000 2.325 80 L HA 0.594 -12.641 4.340 -29.292 0.000 0.281 80 L C 0.063 177.007 176.870 0.123 0.000 1.004 80 L CA -0.716 54.170 54.840 0.076 0.000 0.823 80 L CB 1.523 43.624 42.059 0.070 0.000 1.236 80 L HN 0.712 nan 8.230 nan 0.000 0.415 81 D N 3.215 123.694 120.400 0.132 0.000 2.751 81 D HA -0.196 -13.131 4.640 -29.292 0.000 0.233 81 D C 1.158 177.578 176.300 0.200 0.000 1.149 81 D CA 1.701 55.793 54.000 0.154 0.000 0.682 81 D CB -0.710 40.167 40.800 0.129 0.000 1.068 81 D HN 1.099 nan 8.370 nan 0.000 0.429 82 G N -1.423 107.527 108.800 0.250 0.000 2.159 82 G HA2 -0.284 -13.900 3.960 -29.292 0.000 0.256 82 G HA3 -0.284 -13.900 3.960 -29.292 0.000 0.256 82 G C 0.186 175.364 174.900 0.463 0.000 0.977 82 G CA 0.247 45.588 45.100 0.402 0.000 0.652 82 G HN 0.463 nan 8.290 nan 0.000 0.531 83 I N 1.623 122.393 120.570 0.334 0.000 2.362 83 I HA 0.381 -13.024 4.170 -29.292 0.000 0.289 83 I C 1.012 177.272 176.117 0.238 0.000 0.994 83 I CA -1.351 60.148 61.300 0.332 0.000 1.158 83 I CB 1.292 39.471 38.000 0.298 0.000 1.315 83 I HN -0.119 nan 8.210 nan 0.000 0.451 84 V N 7.233 127.297 119.914 0.251 0.000 2.617 84 V HA -0.023 -13.478 4.120 -29.292 0.000 0.304 84 V C 1.256 177.407 176.094 0.094 0.000 1.040 84 V CA 0.377 62.762 62.300 0.143 0.000 1.149 84 V CB 0.672 32.598 31.823 0.171 0.000 0.914 84 V HN 0.777 nan 8.190 nan 0.000 0.487 85 Q N 2.654 122.486 119.800 0.053 0.000 2.548 85 Q HA 0.426 -12.809 4.340 -29.292 0.000 0.230 85 Q C 0.426 176.480 176.000 0.089 0.000 0.899 85 Q CA 1.014 56.858 55.803 0.068 0.000 0.936 85 Q CB 1.359 30.130 28.738 0.055 0.000 1.114 85 Q HN 0.888 nan 8.270 nan 0.000 0.606 86 A N -0.158 122.688 122.820 0.043 0.000 2.587 86 A HA 0.733 -12.522 4.320 -29.292 0.000 0.293 86 A C -1.032 176.558 177.584 0.011 0.000 1.087 86 A CA -0.309 51.760 52.037 0.053 0.000 0.692 86 A CB 2.003 21.032 19.000 0.048 0.000 1.291 86 A HN -0.034 nan 8.150 nan 0.000 0.407 87 T N 0.158 114.738 114.554 0.043 0.000 2.916 87 T HA 0.366 -12.859 4.350 -29.292 0.000 0.305 87 T C 0.483 175.226 174.700 0.072 0.000 1.119 87 T CA -0.396 61.742 62.100 0.064 0.000 1.008 87 T CB 1.759 70.733 68.868 0.176 0.000 1.129 87 T HN 0.666 nan 8.240 nan 0.000 0.480 88 E N 0.793 121.033 120.200 0.068 0.000 2.216 88 E HA -0.032 -13.257 4.350 -29.292 0.000 0.192 88 E C 2.047 178.697 176.600 0.083 0.000 0.988 88 E CA 0.413 56.853 56.400 0.067 0.000 0.834 88 E CB 0.255 29.986 29.700 0.051 0.000 0.772 88 E HN 0.369 nan 8.360 nan 0.000 0.479 89 R N 0.957 121.503 120.500 0.076 0.000 2.075 89 R HA -0.107 -13.342 4.340 -29.292 0.000 0.232 89 R C 0.321 176.672 176.300 0.085 0.000 1.126 89 R CA 1.166 57.279 56.100 0.021 0.000 0.963 89 R CB 0.223 30.398 30.300 -0.207 0.000 0.858 89 R HN -0.075 nan 8.270 nan 0.000 0.435 90 D N 0.228 120.668 120.400 0.067 0.000 2.462 90 D HA 0.089 -12.847 4.640 -29.292 0.000 0.249 90 D C -0.678 175.566 176.300 -0.094 0.000 1.117 90 D CA -0.045 53.895 54.000 -0.101 0.000 0.900 90 D CB 1.087 41.823 40.800 -0.107 0.000 1.039 90 D HN 0.082 nan 8.370 nan 0.000 0.516 91 E N 2.015 122.223 120.200 0.012 0.000 2.501 91 E HA 0.122 -13.104 4.350 -29.292 0.000 0.201 91 E C 0.304 176.938 176.600 0.057 0.000 1.016 91 E CA 0.012 56.452 56.400 0.067 0.000 0.920 91 E CB 0.390 30.184 29.700 0.158 0.000 1.023 91 E HN 0.618 nan 8.360 nan 0.000 0.474 92 F N -3.185 116.731 119.950 -0.056 0.000 2.828 92 F HA 0.188 -12.860 4.527 -29.291 0.000 0.368 92 F C 1.918 177.648 175.800 -0.117 0.000 0.877 92 F CA 0.187 58.146 58.000 -0.069 0.000 1.071 92 F CB -0.299 38.714 39.000 0.021 0.000 1.006 92 F HN -0.078 nan 8.300 nan 0.000 0.598 93 S N 1.573 116.877 115.700 -0.660 0.000 2.335 93 S HA -0.232 -13.337 4.470 -29.292 0.000 0.216 93 S C 2.066 176.348 174.600 -0.530 0.000 1.032 93 S CA 1.458 59.244 58.200 -0.690 0.000 1.000 93 S CB -1.647 61.023 63.200 -0.883 0.000 0.928 93 S HN 0.618 nan 8.310 nan 0.000 0.434 94 Y N 3.726 123.779 120.300 -0.413 0.000 2.224 94 Y HA -0.061 -13.087 4.550 -29.295 0.000 0.289 94 Y C 2.531 178.317 175.900 -0.189 0.000 1.146 94 Y CA 1.376 59.343 58.100 -0.221 0.000 1.182 94 Y CB -0.844 37.513 38.460 -0.172 0.000 0.983 94 Y HN 0.303 nan 8.280 nan 0.000 0.524 95 Q N 1.106 120.383 119.800 -0.872 0.000 2.084 95 Q HA -0.190 -13.425 4.340 -29.292 0.000 0.202 95 Q C 1.883 177.621 176.000 -0.438 0.000 0.978 95 Q CA 1.904 57.269 55.803 -0.729 0.000 0.844 95 Q CB -0.810 27.537 28.738 -0.652 0.000 0.898 95 Q HN 0.709 nan 8.270 nan 0.000 0.426 96 E N -0.082 119.965 120.200 -0.255 0.000 2.085 96 E HA -0.119 -13.344 4.350 -29.292 0.000 0.194 96 E C 2.022 178.506 176.600 -0.193 0.000 0.994 96 E CA 1.141 57.470 56.400 -0.119 0.000 0.801 96 E CB 0.021 29.878 29.700 0.262 0.000 0.743 96 E HN 0.247 nan 8.360 nan 0.000 0.453 97 M N 0.034 119.496 119.600 -0.231 0.000 2.098 97 M HA -0.093 -13.189 4.480 -29.292 0.000 0.262 97 M C 2.386 178.319 176.300 -0.611 0.000 1.072 97 M CA 0.927 55.990 55.300 -0.395 0.000 1.133 97 M CB -0.950 31.244 32.600 -0.676 0.000 1.344 97 M HN 0.161 nan 8.290 nan 0.000 0.414 98 L N 0.557 121.442 121.223 -0.562 0.000 2.083 98 L HA -0.059 -13.295 4.340 -29.292 0.000 0.209 98 L C 2.326 179.017 176.870 -0.298 0.000 1.083 98 L CA 2.008 56.633 54.840 -0.358 0.000 0.752 98 L CB -0.933 41.115 42.059 -0.019 0.000 0.899 98 L HN 0.244 nan 8.230 nan 0.000 0.433 99 A N -2.134 120.461 122.820 -0.375 0.000 1.903 99 A HA -0.098 -13.353 4.320 -29.292 0.000 0.213 99 A C 2.093 179.470 177.584 -0.347 0.000 1.185 99 A CA 0.977 52.780 52.037 -0.390 0.000 0.628 99 A CB -0.663 18.028 19.000 -0.514 0.000 0.830 99 A HN 0.565 nan 8.150 nan 0.000 0.446 100 H N -0.117 118.778 119.070 -0.291 0.000 2.482 100 H HA 0.142 -12.876 4.556 -29.291 0.000 0.286 100 H C 2.040 177.227 175.328 -0.236 0.000 1.017 100 H CA 0.781 56.633 56.048 -0.327 0.000 1.322 100 H CB -0.378 28.961 29.762 -0.705 0.000 1.426 100 H HN 0.343 nan 8.280 nan 0.000 0.546 101 L N 1.044 122.177 121.223 -0.150 0.000 1.963 101 L HA -0.193 -13.428 4.340 -29.292 0.000 0.220 101 L C -0.186 176.733 176.870 0.082 0.000 1.076 101 L CA 2.006 56.803 54.840 -0.071 0.000 0.772 101 L CB -1.593 40.348 42.059 -0.196 0.000 0.892 101 L HN 0.304 nan 8.230 nan 0.000 0.435 102 P HA -0.170 nan 4.420 nan 0.000 0.216 102 P C 1.809 179.097 177.300 -0.020 0.000 1.153 102 P CA 1.498 64.599 63.100 0.002 0.000 0.844 102 P CB -0.112 31.543 31.700 -0.075 0.000 0.787 103 M N -1.240 118.266 119.600 -0.156 0.000 2.080 103 M HA -0.122 -13.218 4.480 -29.292 0.000 0.260 103 M C 2.174 178.307 176.300 -0.278 0.000 1.068 103 M CA 1.702 56.752 55.300 -0.416 0.000 1.109 103 M CB -1.963 30.105 32.600 -0.886 0.000 1.342 103 M HN -0.091 nan 8.290 nan 0.000 0.405 104 F N -0.016 119.970 119.950 0.061 0.000 2.615 104 F HA 0.115 -12.934 4.527 -29.293 0.000 0.297 104 F C 2.405 178.305 175.800 0.167 0.000 1.124 104 F CA 0.740 58.844 58.000 0.173 0.000 1.451 104 F CB -0.813 38.367 39.000 0.299 0.000 1.103 104 F HN 0.127 nan 8.300 nan 0.000 0.569 105 A N -1.144 121.895 122.820 0.366 0.000 1.929 105 A HA -0.145 -13.400 4.320 -29.292 0.000 0.216 105 A C 0.766 178.444 177.584 0.158 0.000 1.176 105 A CA 0.592 52.780 52.037 0.253 0.000 0.628 105 A CB -1.019 18.148 19.000 0.277 0.000 0.816 105 A HN 0.354 nan 8.150 nan 0.000 0.444 106 H N 0.002 119.101 119.070 0.047 0.000 2.732 106 H HA 0.271 -12.748 4.556 -29.292 0.000 0.351 106 H C -1.795 173.539 175.328 0.010 0.000 1.090 106 H CA -1.102 54.951 56.048 0.007 0.000 1.431 106 H CB 1.154 30.895 29.762 -0.036 0.000 1.447 106 H HN 0.058 nan 8.280 nan 0.000 0.582 107 P HA 0.072 nan 4.420 nan 0.000 0.230 107 P C -0.508 176.783 177.300 -0.015 0.000 1.168 107 P CA 0.800 63.838 63.100 -0.104 0.000 0.793 107 P CB 0.689 32.297 31.700 -0.153 0.000 0.851 108 D N -0.636 119.796 120.400 0.053 0.000 3.118 108 D HA 0.156 -12.779 4.640 -29.292 0.000 0.259 108 D C -2.820 173.636 176.300 0.259 0.000 1.292 108 D CA -1.634 52.442 54.000 0.128 0.000 0.784 108 D CB 0.524 41.358 40.800 0.057 0.000 1.413 108 D HN -0.031 nan 8.370 nan 0.000 0.583 109 P HA 0.195 nan 4.420 nan 0.000 0.276 109 P C -0.008 177.267 177.300 -0.042 0.000 1.264 109 P CA -0.181 62.905 63.100 -0.024 0.000 0.769 109 P CB 1.601 33.169 31.700 -0.220 0.000 0.840 110 K N 2.222 122.606 120.400 -0.026 0.000 2.387 110 K HA 0.177 -13.078 4.320 -29.292 0.000 0.197 110 K C 0.665 177.258 176.600 -0.011 0.000 1.127 110 K CA 0.121 56.402 56.287 -0.009 0.000 0.950 110 K CB 0.523 33.030 32.500 0.011 0.000 1.017 110 K HN 0.239 nan 8.250 nan 0.000 0.519 111 R N 1.457 121.952 120.500 -0.007 0.000 2.451 111 R HA 0.376 -12.859 4.340 -29.292 0.000 0.307 111 R C -1.447 174.946 176.300 0.155 0.000 0.965 111 R CA -0.461 55.676 56.100 0.061 0.000 0.865 111 R CB 1.809 32.113 30.300 0.006 0.000 1.174 111 R HN -0.058 nan 8.270 nan 0.000 0.455 112 V N 4.575 124.587 119.914 0.164 0.000 2.789 112 V HA 0.619 -12.837 4.120 -29.292 0.000 0.311 112 V C -1.578 174.472 176.094 -0.073 0.000 1.073 112 V CA -1.004 61.319 62.300 0.038 0.000 0.921 112 V CB 2.415 34.175 31.823 -0.105 0.000 1.009 112 V HN 0.609 nan 8.190 nan 0.000 0.426 113 L N 7.042 128.040 121.223 -0.375 0.000 2.362 113 L HA 0.722 -12.514 4.340 -29.292 0.000 0.275 113 L C -1.043 175.595 176.870 -0.387 0.000 0.998 113 L CA -0.037 54.439 54.840 -0.607 0.000 0.820 113 L CB 1.662 42.900 42.059 -1.368 0.000 1.270 113 L HN 0.648 nan 8.230 nan 0.000 0.415 114 I N 6.272 126.660 120.570 -0.304 0.000 2.362 114 I HA 0.415 -12.990 4.170 -29.292 0.000 0.289 114 I C -0.535 175.451 176.117 -0.219 0.000 0.994 114 I CA -0.464 60.701 61.300 -0.226 0.000 1.158 114 I CB 1.503 39.394 38.000 -0.182 0.000 1.315 114 I HN 0.490 nan 8.210 nan 0.000 0.451 115 I N 5.898 126.360 120.570 -0.181 0.000 2.336 115 I HA 0.628 -12.777 4.170 -29.292 0.000 0.292 115 I C 0.920 176.975 176.117 -0.103 0.000 0.991 115 I CA -0.066 61.141 61.300 -0.155 0.000 1.227 115 I CB 1.125 39.051 38.000 -0.123 0.000 1.366 115 I HN 0.915 nan 8.210 nan 0.000 0.466 116 G N 4.276 113.013 108.800 -0.104 0.000 2.513 116 G HA2 0.058 -13.557 3.960 -29.292 0.000 0.227 116 G HA3 0.058 -13.557 3.960 -29.292 0.000 0.227 116 G C 0.593 175.468 174.900 -0.041 0.000 1.176 116 G CA -0.069 44.993 45.100 -0.064 0.000 0.967 116 G HN 1.520 nan 8.290 nan 0.000 0.587 117 G N -0.878 107.917 108.800 -0.009 0.000 2.148 117 G HA2 0.113 -13.503 3.960 -29.292 0.000 0.254 117 G HA3 0.113 -13.503 3.960 -29.292 0.000 0.254 117 G C 2.216 177.160 174.900 0.074 0.000 0.981 117 G CA 1.342 46.443 45.100 0.001 0.000 0.670 117 G HN 2.407 nan 8.290 nan 0.000 0.528 118 G N 1.186 110.032 108.800 0.077 0.000 2.507 118 G HA2 -0.146 -13.762 3.960 -29.292 0.000 0.221 118 G HA3 -0.146 -13.762 3.960 -29.292 0.000 0.221 118 G C 1.257 176.264 174.900 0.178 0.000 1.119 118 G CA 1.843 47.011 45.100 0.113 0.000 0.751 118 G HN 0.932 nan 8.290 nan 0.000 0.574 119 D N -1.661 118.816 120.400 0.130 0.000 2.269 119 D HA 0.267 -12.668 4.640 -29.292 0.000 0.208 119 D C 1.872 178.283 176.300 0.185 0.000 0.963 119 D CA 1.143 55.220 54.000 0.127 0.000 0.864 119 D CB -0.200 40.642 40.800 0.070 0.000 0.936 119 D HN 0.512 nan 8.370 nan 0.000 0.505 120 G N -0.522 108.357 108.800 0.131 0.000 2.234 120 G HA2 -0.274 -13.890 3.960 -29.292 0.000 0.235 120 G HA3 -0.274 -13.890 3.960 -29.292 0.000 0.235 120 G C 1.296 176.091 174.900 -0.176 0.000 0.997 120 G CA 0.214 45.256 45.100 -0.097 0.000 0.623 120 G HN 0.608 nan 8.290 nan 0.000 0.514 121 G N 0.735 109.460 108.800 -0.124 0.000 2.422 121 G HA2 -0.022 -13.638 3.960 -29.292 0.000 0.218 121 G HA3 -0.022 -13.638 3.960 -29.292 0.000 0.218 121 G C 1.696 176.450 174.900 -0.244 0.000 1.146 121 G CA 1.493 46.486 45.100 -0.179 0.000 0.769 121 G HN 0.483 nan 8.290 nan 0.000 0.547 122 I N 0.408 120.827 120.570 -0.251 0.000 2.286 122 I HA -0.039 -13.444 4.170 -29.292 0.000 0.245 122 I C 2.618 178.581 176.117 -0.257 0.000 1.104 122 I CA 0.627 61.766 61.300 -0.269 0.000 1.397 122 I CB -1.018 36.853 38.000 -0.215 0.000 1.072 122 I HN 0.167 nan 8.210 nan 0.000 0.417 123 L N 1.428 122.492 121.223 -0.265 0.000 1.989 123 L HA -0.211 -13.446 4.340 -29.292 0.000 0.211 123 L C 2.775 179.488 176.870 -0.263 0.000 1.071 123 L CA 1.908 56.570 54.840 -0.296 0.000 0.749 123 L CB -0.847 40.952 42.059 -0.434 0.000 0.890 123 L HN 0.123 nan 8.230 nan 0.000 0.431 124 R N -0.695 119.659 120.500 -0.243 0.000 2.113 124 R HA -0.217 -13.452 4.340 -29.292 0.000 0.244 124 R C 2.089 178.307 176.300 -0.137 0.000 1.142 124 R CA 2.032 58.030 56.100 -0.170 0.000 0.953 124 R CB -0.228 29.997 30.300 -0.126 0.000 0.860 124 R HN 0.500 nan 8.270 nan 0.000 0.438 125 E N -0.156 119.943 120.200 -0.168 0.000 2.107 125 E HA -0.098 -13.323 4.350 -29.292 0.000 0.191 125 E C 2.115 178.676 176.600 -0.065 0.000 0.982 125 E CA 0.771 57.076 56.400 -0.158 0.000 0.809 125 E CB -0.226 29.214 29.700 -0.432 0.000 0.756 125 E HN 0.194 nan 8.360 nan 0.000 0.459 126 V N 1.695 121.532 119.914 -0.129 0.000 2.295 126 V HA -0.232 -13.688 4.120 -29.292 0.000 0.246 126 V C 2.410 178.486 176.094 -0.030 0.000 1.049 126 V CA 1.370 63.635 62.300 -0.059 0.000 1.024 126 V CB -0.500 31.227 31.823 -0.159 0.000 0.648 126 V HN 0.222 nan 8.190 nan 0.000 0.447 127 L N -0.377 120.761 121.223 -0.141 0.000 2.447 127 L HA -0.176 -13.411 4.340 -29.292 0.000 0.225 127 L C 2.196 178.993 176.870 -0.120 0.000 1.148 127 L CA 1.240 55.952 54.840 -0.214 0.000 0.808 127 L CB -0.700 41.134 42.059 -0.374 0.000 0.928 127 L HN 0.333 nan 8.230 nan 0.000 0.448 128 K N -1.163 119.190 120.400 -0.078 0.000 2.486 128 K HA 0.024 -13.231 4.320 -29.292 0.000 0.194 128 K C 0.153 176.613 176.600 -0.233 0.000 1.033 128 K CA 0.334 56.542 56.287 -0.131 0.000 1.004 128 K CB 0.012 32.433 32.500 -0.132 0.000 0.798 128 K HN 0.361 nan 8.250 nan 0.000 0.495 129 H N 1.331 120.338 119.070 -0.105 0.000 2.597 129 H HA 0.107 -12.912 4.556 -29.293 0.000 0.303 129 H C 0.552 175.827 175.328 -0.088 0.000 1.057 129 H CA -0.033 55.932 56.048 -0.139 0.000 1.261 129 H CB 1.167 30.801 29.762 -0.213 0.000 1.397 129 H HN 0.184 nan 8.280 nan 0.000 0.461 130 E N 1.732 121.950 120.200 0.030 0.000 2.150 130 E HA -0.140 -13.365 4.350 -29.292 0.000 0.193 130 E C 1.882 178.502 176.600 0.032 0.000 0.985 130 E CA 1.164 57.580 56.400 0.026 0.000 0.814 130 E CB 0.223 29.937 29.700 0.022 0.000 0.752 130 E HN 0.560 nan 8.360 nan 0.000 0.466 131 S N 1.203 116.926 115.700 0.039 0.000 2.419 131 S HA -0.096 -13.202 4.470 -29.292 0.000 0.235 131 S C 1.290 175.898 174.600 0.013 0.000 1.019 131 S CA 0.296 58.513 58.200 0.028 0.000 0.982 131 S CB -0.659 62.560 63.200 0.031 0.000 0.789 131 S HN -0.018 nan 8.310 nan 0.000 0.490 132 V N 2.822 122.738 119.914 0.003 0.000 2.509 132 V HA 0.018 -13.437 4.120 -29.292 0.000 0.297 132 V C 1.303 177.399 176.094 0.004 0.000 1.014 132 V CA 0.601 62.892 62.300 -0.014 0.000 1.127 132 V CB 0.196 31.996 31.823 -0.038 0.000 0.925 132 V HN 0.497 nan 8.190 nan 0.000 0.480 133 E N 2.983 123.188 120.200 0.009 0.000 2.166 133 E HA 0.142 -13.083 4.350 -29.292 0.000 0.192 133 E C 0.741 177.358 176.600 0.029 0.000 0.967 133 E CA 0.380 56.792 56.400 0.021 0.000 0.840 133 E CB 0.480 30.190 29.700 0.017 0.000 0.795 133 E HN 0.617 nan 8.360 nan 0.000 0.470 134 K N 0.472 120.888 120.400 0.026 0.000 2.543 134 K HA 0.394 -12.861 4.320 -29.292 0.000 0.255 134 K C -2.095 174.531 176.600 0.044 0.000 0.934 134 K CA -0.531 55.781 56.287 0.041 0.000 0.810 134 K CB 2.627 35.158 32.500 0.052 0.000 1.315 134 K HN -0.070 nan 8.250 nan 0.000 0.433 135 V N 3.426 123.357 119.914 0.029 0.000 2.525 135 V HA 0.491 -12.964 4.120 -29.292 0.000 0.299 135 V C -1.302 174.798 176.094 0.009 0.000 1.034 135 V CA -0.117 62.185 62.300 0.003 0.000 0.863 135 V CB 1.901 33.679 31.823 -0.075 0.000 0.999 135 V HN 0.886 nan 8.190 nan 0.000 0.423 136 T N 8.065 122.632 114.554 0.021 0.000 2.829 136 T HA 0.592 -12.633 4.350 -29.292 0.000 0.282 136 T C -0.369 174.252 174.700 -0.132 0.000 0.990 136 T CA -0.320 61.777 62.100 -0.005 0.000 1.028 136 T CB 1.363 70.288 68.868 0.096 0.000 0.951 136 T HN 0.806 nan 8.240 nan 0.000 0.460 137 M N 2.744 122.278 119.600 -0.111 0.000 2.263 137 M HA 0.490 -12.605 4.480 -29.292 0.000 0.295 137 M C -1.651 174.583 176.300 -0.109 0.000 1.028 137 M CA -0.671 54.553 55.300 -0.126 0.000 0.921 137 M CB 0.892 33.456 32.600 -0.060 0.000 1.601 137 M HN 0.651 nan 8.290 nan 0.000 0.440 138 C N 3.616 122.813 119.300 -0.172 0.000 2.223 138 C HA 0.665 -12.451 4.460 -29.292 0.000 0.324 138 C C -0.187 174.719 174.990 -0.140 0.000 1.196 138 C CA -0.631 58.308 59.018 -0.132 0.000 1.628 138 C CB -0.710 26.918 27.740 -0.188 0.000 2.229 138 C HN 0.800 nan 8.230 nan 0.000 0.486 139 E N 1.991 122.111 120.200 -0.133 0.000 2.216 139 E HA 0.523 -12.703 4.350 -29.292 0.000 0.260 139 E C 0.381 176.858 176.600 -0.204 0.000 0.880 139 E CA -0.653 55.667 56.400 -0.134 0.000 0.765 139 E CB 0.611 30.280 29.700 -0.051 0.000 1.174 139 E HN 0.597 nan 8.360 nan 0.000 0.417 140 I N 1.112 121.514 120.570 -0.280 0.000 2.286 140 I HA 0.051 -13.355 4.170 -29.292 0.000 0.245 140 I C 0.928 176.865 176.117 -0.300 0.000 1.104 140 I CA 0.472 61.530 61.300 -0.402 0.000 1.397 140 I CB 0.060 37.631 38.000 -0.714 0.000 1.072 140 I HN 0.364 nan 8.210 nan 0.000 0.417 141 D N 1.996 122.262 120.400 -0.223 0.000 2.468 141 D HA 0.046 -12.889 4.640 -29.292 0.000 0.218 141 D C 0.964 177.276 176.300 0.021 0.000 1.155 141 D CA 0.132 54.150 54.000 0.031 0.000 0.924 141 D CB 0.713 41.560 40.800 0.078 0.000 1.029 141 D HN 0.207 nan 8.370 nan 0.000 0.515 142 E N 2.701 122.923 120.200 0.037 0.000 2.265 142 E HA -0.187 -13.412 4.350 -29.292 0.000 0.196 142 E C 1.675 178.255 176.600 -0.033 0.000 0.996 142 E CA 0.525 56.912 56.400 -0.022 0.000 0.832 142 E CB 0.208 29.901 29.700 -0.011 0.000 0.756 142 E HN 0.571 nan 8.360 nan 0.000 0.491 143 M N 0.051 119.664 119.600 0.021 0.000 2.229 143 M HA -0.144 -13.240 4.480 -29.292 0.000 0.264 143 M C 1.975 178.240 176.300 -0.058 0.000 1.063 143 M CA 0.993 56.301 55.300 0.014 0.000 1.114 143 M CB 0.197 32.855 32.600 0.096 0.000 1.387 143 M HN 0.004 nan 8.290 nan 0.000 0.420 144 V N 1.001 120.891 119.914 -0.041 0.000 2.343 144 V HA -0.302 -13.758 4.120 -29.292 0.000 0.247 144 V C 2.249 178.278 176.094 -0.109 0.000 1.051 144 V CA 1.823 64.085 62.300 -0.065 0.000 1.036 144 V CB -0.679 31.131 31.823 -0.022 0.000 0.654 144 V HN 0.512 nan 8.190 nan 0.000 0.451 145 I N -0.205 120.267 120.570 -0.162 0.000 2.286 145 I HA -0.218 -13.624 4.170 -29.292 0.000 0.248 145 I C 2.292 178.207 176.117 -0.337 0.000 1.115 145 I CA 1.574 62.664 61.300 -0.350 0.000 1.392 145 I CB -0.462 37.219 38.000 -0.532 0.000 1.065 145 I HN 0.355 nan 8.210 nan 0.000 0.418 146 D N 0.499 120.762 120.400 -0.227 0.000 2.103 146 D HA -0.107 -13.042 4.640 -29.292 0.000 0.199 146 D C 2.421 178.627 176.300 -0.156 0.000 0.978 146 D CA 1.083 54.974 54.000 -0.181 0.000 0.829 146 D CB -0.081 40.651 40.800 -0.113 0.000 0.981 146 D HN 0.091 nan 8.370 nan 0.000 0.464 147 V N 1.995 121.804 119.914 -0.176 0.000 2.250 147 V HA -0.334 -13.790 4.120 -29.292 0.000 0.250 147 V C 2.626 178.724 176.094 0.006 0.000 1.060 147 V CA 2.259 64.477 62.300 -0.137 0.000 1.030 147 V CB -0.829 30.788 31.823 -0.343 0.000 0.643 147 V HN 0.199 nan 8.190 nan 0.000 0.445 148 A N -0.994 121.798 122.820 -0.047 0.000 1.902 148 A HA -0.259 -13.515 4.320 -29.292 0.000 0.217 148 A C 2.278 179.867 177.584 0.008 0.000 1.181 148 A CA 2.087 54.130 52.037 0.010 0.000 0.623 148 A CB -0.474 18.551 19.000 0.043 0.000 0.818 148 A HN 0.572 nan 8.150 nan 0.000 0.443 149 K N -0.326 120.035 120.400 -0.065 0.000 2.026 149 K HA -0.153 -13.408 4.320 -29.292 0.000 0.208 149 K C 2.125 178.660 176.600 -0.107 0.000 1.048 149 K CA 1.814 58.061 56.287 -0.067 0.000 0.929 149 K CB -0.166 32.255 32.500 -0.131 0.000 0.713 149 K HN 0.448 nan 8.250 nan 0.000 0.439 150 K N -0.464 119.818 120.400 -0.197 0.000 2.044 150 K HA -0.027 -13.283 4.320 -29.292 0.000 0.204 150 K C 1.756 178.056 176.600 -0.501 0.000 1.049 150 K CA 1.219 57.254 56.287 -0.420 0.000 0.945 150 K CB 0.060 32.157 32.500 -0.672 0.000 0.724 150 K HN 0.056 nan 8.250 nan 0.000 0.440 151 F N -0.066 119.847 119.950 -0.062 0.000 2.731 151 F HA 0.219 -12.810 4.527 -29.260 0.000 0.298 151 F C 0.503 176.280 175.800 -0.039 0.000 1.106 151 F CA -0.018 57.953 58.000 -0.048 0.000 1.329 151 F CB 0.622 39.579 39.000 -0.071 0.000 1.100 151 F HN -0.210 nan 8.300 nan 0.000 0.592 152 L N 1.735 123.021 121.223 0.105 0.000 2.529 152 L HA 0.373 -12.862 4.340 -29.292 0.000 0.246 152 L C -2.707 174.193 176.870 0.051 0.000 1.394 152 L CA -1.816 53.067 54.840 0.072 0.000 0.906 152 L CB 0.782 42.878 42.059 0.062 0.000 1.170 152 L HN -0.223 nan 8.230 nan 0.000 0.501 153 P HA 0.319 nan 4.420 nan 0.000 0.276 153 P C 1.002 178.324 177.300 0.035 0.000 1.261 153 P CA 0.189 63.309 63.100 0.032 0.000 0.800 153 P CB 1.109 32.819 31.700 0.016 0.000 1.066 154 G N -0.278 108.540 108.800 0.031 0.000 2.284 154 G HA2 -0.378 -13.993 3.960 -29.292 0.000 0.261 154 G HA3 -0.378 -13.993 3.960 -29.292 0.000 0.261 154 G C 0.855 175.770 174.900 0.025 0.000 0.997 154 G CA 0.780 45.896 45.100 0.027 0.000 0.621 154 G HN 0.524 nan 8.290 nan 0.000 0.534 155 M N 0.783 120.402 119.600 0.031 0.000 2.514 155 M HA 0.294 -12.801 4.480 -29.292 0.000 0.258 155 M C 1.839 178.153 176.300 0.024 0.000 1.159 155 M CA 1.765 57.076 55.300 0.020 0.000 1.116 155 M CB 0.624 33.244 32.600 0.033 0.000 1.333 155 M HN 0.603 nan 8.290 nan 0.000 0.487 156 S N -1.481 114.261 115.700 0.071 0.000 2.843 156 S HA 0.111 -12.994 4.470 -29.292 0.000 0.249 156 S C 1.173 175.864 174.600 0.152 0.000 1.047 156 S CA -0.346 57.957 58.200 0.171 0.000 1.042 156 S CB -1.145 62.232 63.200 0.294 0.000 0.936 156 S HN 0.612 nan 8.310 nan 0.000 0.531 157 C N 0.339 119.669 119.300 0.049 0.000 2.440 157 C HA 0.237 -12.878 4.460 -29.292 0.000 0.278 157 C C 2.646 177.661 174.990 0.041 0.000 1.295 157 C CA 0.719 59.765 59.018 0.046 0.000 1.738 157 C CB -1.771 25.983 27.740 0.024 0.000 1.987 157 C HN 0.642 nan 8.230 nan 0.000 0.492 158 G N -0.691 108.076 108.800 -0.056 0.000 2.776 158 G HA2 0.024 -13.591 3.960 -29.292 0.000 0.209 158 G HA3 0.024 -13.591 3.960 -29.292 0.000 0.209 158 G C 0.968 175.809 174.900 -0.100 0.000 1.145 158 G CA -0.006 45.037 45.100 -0.094 0.000 0.791 158 G HN 0.502 nan 8.290 nan 0.000 0.530 159 F N 0.818 120.782 119.950 0.024 0.000 2.699 159 F HA 0.114 -12.933 4.527 -29.290 0.000 0.298 159 F C 2.290 178.110 175.800 0.033 0.000 1.154 159 F CA 0.691 58.702 58.000 0.018 0.000 1.457 159 F CB 0.487 39.486 39.000 -0.002 0.000 1.106 159 F HN 0.075 nan 8.300 nan 0.000 0.585 160 S N -2.708 113.104 115.700 0.188 0.000 2.559 160 S HA 0.025 -13.081 4.470 -29.292 0.000 0.226 160 S C 0.493 175.150 174.600 0.095 0.000 1.000 160 S CA -0.278 57.995 58.200 0.121 0.000 0.948 160 S CB -0.254 62.993 63.200 0.078 0.000 0.870 160 S HN 0.213 nan 8.310 nan 0.000 0.497 161 H N 3.761 122.843 119.070 0.020 0.000 2.964 161 H HA 0.061 -12.959 4.556 -29.293 0.000 0.328 161 H C -1.683 173.653 175.328 0.013 0.000 1.030 161 H CA -0.746 55.304 56.048 0.002 0.000 1.445 161 H CB 1.274 31.020 29.762 -0.026 0.000 1.449 161 H HN 0.080 nan 8.280 nan 0.000 0.581 162 P HA -0.088 nan 4.420 nan 0.000 0.225 162 P C 0.694 178.088 177.300 0.156 0.000 1.148 162 P CA 1.131 64.267 63.100 0.060 0.000 0.779 162 P CB 0.309 31.995 31.700 -0.024 0.000 0.780 163 K N -0.841 119.763 120.400 0.339 0.000 2.432 163 K HA 0.076 -13.180 4.320 -29.292 0.000 0.196 163 K C 1.016 177.671 176.600 0.092 0.000 1.038 163 K CA -0.035 56.362 56.287 0.185 0.000 0.986 163 K CB -0.074 32.504 32.500 0.130 0.000 0.782 163 K HN 0.152 nan 8.250 nan 0.000 0.485 164 L N 2.561 123.845 121.223 0.101 0.000 2.315 164 L HA 0.107 -13.129 4.340 -29.292 0.000 0.283 164 L C -0.914 176.003 176.870 0.080 0.000 1.089 164 L CA 0.283 55.155 54.840 0.053 0.000 0.833 164 L CB 0.517 42.600 42.059 0.041 0.000 1.170 164 L HN 0.023 nan 8.230 nan 0.000 0.442 165 D N 5.643 126.087 120.400 0.074 0.000 2.467 165 D HA 0.187 -12.748 4.640 -29.292 0.000 0.220 165 D C -0.404 175.961 176.300 0.108 0.000 1.103 165 D CA -0.416 53.644 54.000 0.099 0.000 0.886 165 D CB 0.592 41.458 40.800 0.110 0.000 1.025 165 D HN 0.393 nan 8.370 nan 0.000 0.514 166 L N 4.261 125.560 121.223 0.126 0.000 2.371 166 L HA 0.488 -12.747 4.340 -29.292 0.000 0.272 166 L C -1.154 175.832 176.870 0.192 0.000 1.124 166 L CA -0.343 54.578 54.840 0.135 0.000 0.816 166 L CB 0.710 42.852 42.059 0.137 0.000 1.129 166 L HN 0.446 nan 8.230 nan 0.000 0.448 167 F N 4.527 124.452 119.950 -0.041 0.000 2.573 167 F HA 0.317 -12.729 4.527 -29.289 0.000 0.316 167 F C -0.233 175.521 175.800 -0.076 0.000 1.148 167 F CA -0.765 57.203 58.000 -0.052 0.000 0.940 167 F CB 1.167 40.084 39.000 -0.138 0.000 1.214 167 F HN 0.388 nan 8.300 nan 0.000 0.448 168 C N 4.568 123.474 119.300 -0.655 0.000 2.760 168 C HA 0.532 -12.583 4.460 -29.292 0.000 0.293 168 C C 1.302 175.831 174.990 -0.769 0.000 1.383 168 C CA -0.075 58.605 59.018 -0.564 0.000 1.771 168 C CB -1.056 26.537 27.740 -0.245 0.000 2.353 168 C HN 0.990 nan 8.230 nan 0.000 0.578 169 G N 0.095 107.868 108.800 -1.711 0.000 2.525 169 G HA2 0.338 -13.277 3.960 -29.292 0.000 0.287 169 G HA3 0.338 -13.277 3.960 -29.292 0.000 0.287 169 G C -0.693 173.987 174.900 -0.367 0.000 1.350 169 G CA -0.011 44.531 45.100 -0.930 0.000 1.039 169 G HN 0.364 nan 8.290 nan 0.000 0.513 170 D N -0.611 119.831 120.400 0.071 0.000 2.363 170 D HA 0.224 -12.711 4.640 -29.292 0.000 0.263 170 D C 1.485 177.993 176.300 0.346 0.000 1.258 170 D CA 0.365 54.482 54.000 0.194 0.000 0.907 170 D CB 0.819 41.764 40.800 0.241 0.000 1.107 170 D HN 0.291 nan 8.370 nan 0.000 0.495 171 G N 2.807 111.709 108.800 0.170 0.000 2.572 171 G HA2 -0.185 -13.800 3.960 -29.292 0.000 0.216 171 G HA3 -0.185 -13.800 3.960 -29.292 0.000 0.216 171 G C 1.139 176.081 174.900 0.069 0.000 1.133 171 G CA 0.069 45.239 45.100 0.116 0.000 0.791 171 G HN 0.492 nan 8.290 nan 0.000 0.538 172 F N 0.593 120.684 119.950 0.234 0.000 2.149 172 F HA 0.134 -12.915 4.527 -29.294 0.000 0.294 172 F C 2.509 178.446 175.800 0.229 0.000 1.095 172 F CA 1.215 59.345 58.000 0.216 0.000 1.276 172 F CB -0.237 38.857 39.000 0.157 0.000 1.023 172 F HN 0.160 nan 8.300 nan 0.000 0.480 173 E N -0.031 120.416 120.200 0.412 0.000 2.058 173 E HA -0.270 -13.495 4.350 -29.292 0.000 0.194 173 E C 2.185 178.965 176.600 0.299 0.000 0.997 173 E CA 1.330 57.913 56.400 0.305 0.000 0.801 173 E CB -0.347 29.516 29.700 0.273 0.000 0.746 173 E HN 0.321 nan 8.360 nan 0.000 0.450 174 F N 1.186 121.254 119.950 0.196 0.000 2.063 174 F HA -0.284 -13.331 4.527 -29.290 0.000 0.298 174 F C 1.954 177.886 175.800 0.220 0.000 1.109 174 F CA 1.754 59.825 58.000 0.119 0.000 1.212 174 F CB -0.300 38.609 39.000 -0.152 0.000 0.973 174 F HN 0.011 nan 8.300 nan 0.000 0.480 175 L N 0.057 121.547 121.223 0.444 0.000 2.141 175 L HA -0.203 -13.438 4.340 -29.292 0.000 0.209 175 L C 2.468 179.466 176.870 0.214 0.000 1.094 175 L CA 1.636 56.676 54.840 0.333 0.000 0.763 175 L CB -0.661 41.554 42.059 0.261 0.000 0.908 175 L HN 0.160 nan 8.230 nan 0.000 0.437 176 K N 0.142 120.658 120.400 0.193 0.000 2.097 176 K HA -0.145 -13.401 4.320 -29.292 0.000 0.206 176 K C 1.450 178.076 176.600 0.043 0.000 1.049 176 K CA 1.423 57.782 56.287 0.121 0.000 0.933 176 K CB 0.101 32.679 32.500 0.129 0.000 0.717 176 K HN 0.299 nan 8.250 nan 0.000 0.442 177 N N -0.115 118.583 118.700 -0.004 0.000 2.280 177 N HA -0.020 -12.856 4.740 -29.292 0.000 0.192 177 N C -0.395 174.873 175.510 -0.403 0.000 1.109 177 N CA 0.350 53.290 53.050 -0.184 0.000 0.855 177 N CB 0.565 38.909 38.487 -0.238 0.000 0.974 177 N HN 0.283 nan 8.380 nan 0.000 0.482 178 H N 0.614 119.569 119.070 -0.192 0.000 2.429 178 H HA 0.249 -12.770 4.556 -29.292 0.000 0.237 178 H C -0.224 175.057 175.328 -0.078 0.000 1.378 178 H CA -0.240 55.681 56.048 -0.211 0.000 1.170 178 H CB 0.549 30.120 29.762 -0.319 0.000 1.671 178 H HN -0.053 nan 8.280 nan 0.000 0.541 179 K N 0.727 121.119 120.400 -0.013 0.000 2.237 179 K HA 0.036 -13.220 4.320 -29.292 0.000 0.270 179 K C 0.574 177.156 176.600 -0.029 0.000 1.015 179 K CA -0.407 55.888 56.287 0.013 0.000 0.949 179 K CB 0.942 33.441 32.500 -0.002 0.000 0.976 179 K HN 0.293 nan 8.250 nan 0.000 0.472 180 N N 1.203 119.904 118.700 0.001 0.000 2.708 180 N HA -0.206 -13.042 4.740 -29.292 0.000 0.249 180 N C -0.005 175.440 175.510 -0.110 0.000 1.097 180 N CA 0.986 54.020 53.050 -0.026 0.000 0.710 180 N CB -0.587 37.885 38.487 -0.024 0.000 1.032 180 N HN 0.638 nan 8.380 nan 0.000 0.551 181 E N -1.318 118.747 120.200 -0.225 0.000 2.216 181 E HA 0.189 -13.036 4.350 -29.292 0.000 0.192 181 E C -0.378 175.893 176.600 -0.548 0.000 0.973 181 E CA 0.535 56.620 56.400 -0.525 0.000 0.851 181 E CB 0.335 29.491 29.700 -0.906 0.000 0.804 181 E HN 0.357 nan 8.360 nan 0.000 0.477 182 F N 0.706 120.661 119.950 0.008 0.000 2.427 182 F HA 0.226 -12.822 4.527 -29.291 0.000 0.346 182 F C 0.913 176.678 175.800 -0.059 0.000 1.120 182 F CA -0.855 57.129 58.000 -0.026 0.000 1.033 182 F CB 1.492 40.479 39.000 -0.022 0.000 1.126 182 F HN -0.146 nan 8.300 nan 0.000 0.462 183 D N 1.625 122.054 120.400 0.049 0.000 2.183 183 D HA -0.009 -12.944 4.640 -29.292 0.000 0.203 183 D C 0.172 176.292 176.300 -0.300 0.000 0.969 183 D CA 1.353 55.242 54.000 -0.185 0.000 0.842 183 D CB 0.532 41.112 40.800 -0.367 0.000 0.957 183 D HN 0.094 nan 8.370 nan 0.000 0.484 184 V N 1.442 121.254 119.914 -0.170 0.000 2.612 184 V HA 0.313 -13.143 4.120 -29.292 0.000 0.301 184 V C -0.485 175.523 176.094 -0.143 0.000 1.059 184 V CA -0.624 61.568 62.300 -0.180 0.000 0.886 184 V CB 2.684 34.353 31.823 -0.256 0.000 1.007 184 V HN -0.105 nan 8.190 nan 0.000 0.426 185 I N 5.798 126.283 120.570 -0.141 0.000 2.404 185 I HA 0.550 -12.855 4.170 -29.292 0.000 0.293 185 I C -0.727 175.295 176.117 -0.159 0.000 0.992 185 I CA -0.440 60.739 61.300 -0.200 0.000 1.149 185 I CB 1.877 39.761 38.000 -0.192 0.000 1.315 185 I HN 0.439 nan 8.210 nan 0.000 0.446 186 I N 4.691 125.158 120.570 -0.171 0.000 2.474 186 I HA 0.345 -13.061 4.170 -29.292 0.000 0.294 186 I C -0.101 175.958 176.117 -0.096 0.000 1.005 186 I CA -0.390 60.837 61.300 -0.122 0.000 1.113 186 I CB 2.274 40.189 38.000 -0.142 0.000 1.289 186 I HN 0.439 nan 8.210 nan 0.000 0.436 187 T N 3.698 118.233 114.554 -0.031 0.000 2.847 187 T HA 0.276 -12.950 4.350 -29.292 0.000 0.291 187 T C -0.763 173.958 174.700 0.036 0.000 0.998 187 T CA -0.777 61.324 62.100 0.003 0.000 0.967 187 T CB 0.591 69.497 68.868 0.062 0.000 0.954 187 T HN 0.425 nan 8.240 nan 0.000 0.441 188 D N 4.554 124.968 120.400 0.024 0.000 2.344 188 D HA 0.268 -12.667 4.640 -29.292 0.000 0.253 188 D C 0.266 176.579 176.300 0.023 0.000 1.255 188 D CA 0.257 54.286 54.000 0.047 0.000 0.894 188 D CB 1.120 41.957 40.800 0.062 0.000 1.067 188 D HN 0.517 nan 8.370 nan 0.000 0.492 204 Y N 2.151 122.557 120.300 0.177 0.000 2.172 204 Y HA -0.291 -13.315 4.550 -29.290 0.000 0.280 204 Y C 1.286 177.252 175.900 0.109 0.000 1.209 204 Y CA 2.568 60.774 58.100 0.177 0.000 1.171 204 Y CB -0.555 38.013 38.460 0.179 0.000 0.965 204 Y HN 0.580 nan 8.280 nan 0.000 0.520 205 Y N -0.004 120.395 120.300 0.164 0.000 2.561 205 Y HA -0.054 -13.079 4.550 -29.292 0.000 0.291 205 Y C 2.273 178.235 175.900 0.103 0.000 1.141 205 Y CA 1.206 59.401 58.100 0.159 0.000 1.303 205 Y CB -0.154 38.585 38.460 0.465 0.000 1.015 205 Y HN 0.255 nan 8.280 nan 0.000 0.547 206 E N -0.586 119.716 120.200 0.170 0.000 2.060 206 E HA -0.128 -13.354 4.350 -29.292 0.000 0.189 206 E C 1.801 178.431 176.600 0.049 0.000 0.974 206 E CA 0.466 56.900 56.400 0.058 0.000 0.808 206 E CB -0.105 29.625 29.700 0.050 0.000 0.768 206 E HN 0.175 nan 8.360 nan 0.000 0.453 207 L N 0.945 122.205 121.223 0.062 0.000 1.997 207 L HA -0.253 -13.489 4.340 -29.292 0.000 0.216 207 L C 2.254 179.140 176.870 0.027 0.000 1.074 207 L CA 1.687 56.565 54.840 0.064 0.000 0.763 207 L CB -1.097 41.031 42.059 0.116 0.000 0.890 207 L HN 0.220 nan 8.230 nan 0.000 0.434 208 L N -1.270 119.907 121.223 -0.077 0.000 2.012 208 L HA -0.259 -13.494 4.340 -29.292 0.000 0.210 208 L C 2.758 179.721 176.870 0.155 0.000 1.073 208 L CA 1.482 56.299 54.840 -0.038 0.000 0.748 208 L CB -0.631 41.317 42.059 -0.186 0.000 0.891 208 L HN 0.314 nan 8.230 nan 0.000 0.431 209 R N 0.316 120.947 120.500 0.219 0.000 2.103 209 R HA -0.209 -13.444 4.340 -29.292 0.000 0.242 209 R C 1.772 178.149 176.300 0.129 0.000 1.142 209 R CA 2.202 58.422 56.100 0.200 0.000 0.960 209 R CB -0.277 29.917 30.300 -0.177 0.000 0.858 209 R HN 0.395 nan 8.270 nan 0.000 0.439 210 D N -0.015 120.434 120.400 0.083 0.000 2.183 210 D HA -0.058 -12.994 4.640 -29.292 0.000 0.203 210 D C 1.669 178.032 176.300 0.105 0.000 0.969 210 D CA 1.212 55.256 54.000 0.073 0.000 0.842 210 D CB -0.139 40.692 40.800 0.052 0.000 0.957 210 D HN 0.372 nan 8.370 nan 0.000 0.484 211 A N 0.669 123.578 122.820 0.147 0.000 2.019 211 A HA -0.040 -13.295 4.320 -29.292 0.000 0.219 211 A C 1.313 179.056 177.584 0.266 0.000 1.164 211 A CA 0.452 52.629 52.037 0.234 0.000 0.644 211 A CB -0.426 18.750 19.000 0.293 0.000 0.805 211 A HN 0.170 nan 8.150 nan 0.000 0.449 212 L N 0.495 121.844 121.223 0.210 0.000 2.397 212 L HA 0.159 -13.076 4.340 -29.292 0.000 0.271 212 L C 0.674 177.622 176.870 0.131 0.000 1.148 212 L CA -0.569 54.387 54.840 0.192 0.000 0.825 212 L CB 0.705 42.877 42.059 0.188 0.000 1.117 212 L HN 0.258 nan 8.230 nan 0.000 0.456 213 K N 1.207 121.669 120.400 0.104 0.000 2.244 213 K HA -0.066 -13.322 4.320 -29.292 0.000 0.242 213 K C 1.118 177.777 176.600 0.099 0.000 1.082 213 K CA -0.114 56.218 56.287 0.075 0.000 0.841 213 K CB 0.313 32.851 32.500 0.063 0.000 1.129 213 K HN 0.620 nan 8.250 nan 0.000 0.516 214 E N 0.939 121.189 120.200 0.083 0.000 2.230 214 E HA -0.166 -13.391 4.350 -29.292 0.000 0.192 214 E C 0.271 176.927 176.600 0.093 0.000 0.987 214 E CA 1.148 57.595 56.400 0.078 0.000 0.841 214 E CB 0.205 29.934 29.700 0.050 0.000 0.783 214 E HN 0.492 nan 8.360 nan 0.000 0.481 215 D N 0.191 120.659 120.400 0.113 0.000 2.525 215 D HA 0.168 -12.767 4.640 -29.292 0.000 0.229 215 D C -0.105 176.338 176.300 0.238 0.000 1.202 215 D CA -0.061 54.008 54.000 0.114 0.000 0.828 215 D CB 0.239 41.046 40.800 0.012 0.000 1.008 215 D HN 0.191 nan 8.370 nan 0.000 0.493 216 G N 0.634 109.564 108.800 0.216 0.000 2.432 216 G HA2 0.382 -13.233 3.960 -29.292 0.000 0.239 216 G HA3 0.382 -13.233 3.960 -29.292 0.000 0.239 216 G C 0.012 174.998 174.900 0.144 0.000 1.291 216 G CA -0.210 45.000 45.100 0.183 0.000 0.863 216 G HN 0.345 nan 8.290 nan 0.000 0.560 217 I N 1.208 121.830 120.570 0.086 0.000 2.603 217 I HA 0.448 -12.957 4.170 -29.292 0.000 0.300 217 I C -0.258 175.825 176.117 -0.056 0.000 1.017 217 I CA -0.780 60.534 61.300 0.024 0.000 1.098 217 I CB 2.154 40.200 38.000 0.078 0.000 1.279 217 I HN 0.317 nan 8.210 nan 0.000 0.437 218 L N 4.369 125.520 121.223 -0.119 0.000 2.362 218 L HA 0.678 -12.557 4.340 -29.292 0.000 0.271 218 L C -0.756 176.059 176.870 -0.092 0.000 1.002 218 L CA -0.073 54.689 54.840 -0.129 0.000 0.818 218 L CB 1.958 43.890 42.059 -0.213 0.000 1.298 218 L HN 0.649 nan 8.230 nan 0.000 0.420 219 S N 2.630 118.294 115.700 -0.060 0.000 2.594 219 S HA 0.749 -12.357 4.470 -29.292 0.000 0.296 219 S C -1.185 173.428 174.600 0.021 0.000 1.124 219 S CA -0.373 57.812 58.200 -0.026 0.000 1.011 219 S CB 1.550 64.712 63.200 -0.063 0.000 1.016 219 S HN 0.714 nan 8.310 nan 0.000 0.485 220 S N 3.256 119.004 115.700 0.080 0.000 2.538 220 S HA 0.368 -12.737 4.470 -29.292 0.000 0.288 220 S C -0.856 173.820 174.600 0.127 0.000 1.108 220 S CA -0.685 57.596 58.200 0.135 0.000 0.971 220 S CB 1.691 65.047 63.200 0.261 0.000 1.041 220 S HN 0.879 nan 8.310 nan 0.000 0.483 221 Q N 1.240 121.103 119.800 0.106 0.000 2.269 221 Q HA 0.226 -13.010 4.340 -29.292 0.000 0.300 221 Q C 0.676 176.688 176.000 0.020 0.000 1.070 221 Q CA 0.362 56.180 55.803 0.025 0.000 0.957 221 Q CB 0.122 28.850 28.738 -0.017 0.000 1.131 221 Q HN 0.916 nan 8.270 nan 0.000 0.377 222 G N 4.000 112.748 108.800 -0.087 0.000 3.899 222 G HA2 0.146 -13.469 3.960 -29.292 0.000 0.293 222 G HA3 0.146 -13.469 3.960 -29.292 0.000 0.293 222 G C -0.647 174.361 174.900 0.181 0.000 1.054 222 G CA -0.268 44.875 45.100 0.071 0.000 0.846 222 G HN 0.747 nan 8.290 nan 0.000 0.525 223 E N -0.370 119.911 120.200 0.135 0.000 6.260 223 E HA -0.216 -13.441 4.350 -29.292 0.000 0.174 223 E C -0.106 176.713 176.600 0.365 0.000 1.475 223 E CA 1.041 57.642 56.400 0.335 0.000 2.515 223 E CB -1.379 28.546 29.700 0.374 0.000 1.897 223 E HN 0.423 nan 8.360 nan 0.000 0.457 224 S N -0.194 115.802 115.700 0.493 0.000 2.451 224 S HA 0.423 -12.682 4.470 -29.292 0.000 0.301 224 S C 1.166 175.805 174.600 0.065 0.000 1.116 224 S CA -0.120 58.210 58.200 0.215 0.000 1.093 224 S CB 1.270 64.512 63.200 0.070 0.000 1.017 224 S HN 0.624 nan 8.310 nan 0.000 0.482 225 V N 3.219 123.127 119.914 -0.010 0.000 2.871 225 V HA 0.095 -13.360 4.120 -29.292 0.000 0.256 225 V C 1.525 177.606 176.094 -0.023 0.000 1.082 225 V CA 0.779 63.041 62.300 -0.063 0.000 1.105 225 V CB -1.271 30.442 31.823 -0.184 0.000 0.713 225 V HN 0.941 nan 8.190 nan 0.000 0.473 226 W N 0.045 121.388 121.300 0.072 0.000 2.519 226 W HA 0.272 -12.644 4.660 -29.294 0.000 0.266 226 W C 1.956 178.404 176.519 -0.117 0.000 1.253 226 W CA 0.467 57.798 57.345 -0.024 0.000 1.274 226 W CB -0.008 29.419 29.460 -0.054 0.000 1.114 226 W HN 0.244 nan 8.180 nan 0.000 0.596 227 L N -2.297 118.893 121.223 -0.054 0.000 2.766 227 L HA 0.157 -13.079 4.340 -29.292 0.000 0.241 227 L C 0.551 177.272 176.870 -0.248 0.000 1.080 227 L CA 0.274 54.951 54.840 -0.272 0.000 0.909 227 L CB 0.001 41.727 42.059 -0.555 0.000 1.277 227 L HN -0.032 nan 8.230 nan 0.000 0.510 228 H N -0.276 118.874 119.070 0.134 0.000 2.676 228 H HA 0.243 -12.777 4.556 -29.293 0.000 0.238 228 H C 1.169 176.535 175.328 0.063 0.000 1.276 228 H CA -0.382 55.727 56.048 0.102 0.000 0.983 228 H CB 0.993 30.827 29.762 0.120 0.000 2.000 228 H HN 0.036 nan 8.280 nan 0.000 0.584 229 L N 2.929 124.221 121.223 0.114 0.000 2.046 229 L HA -0.016 -13.252 4.340 -29.292 0.000 0.208 229 L C -0.474 176.427 176.870 0.051 0.000 1.077 229 L CA 1.621 56.496 54.840 0.060 0.000 0.747 229 L CB -0.853 41.256 42.059 0.082 0.000 0.896 229 L HN 0.186 nan 8.230 nan 0.000 0.432 230 P HA -0.221 nan 4.420 nan 0.000 0.216 230 P C 2.167 179.522 177.300 0.092 0.000 1.153 230 P CA 1.484 64.627 63.100 0.071 0.000 0.848 230 P CB -0.052 31.687 31.700 0.065 0.000 0.787 231 L N -0.889 120.398 121.223 0.107 0.000 2.079 231 L HA -0.152 -13.387 4.340 -29.292 0.000 0.210 231 L C 2.599 179.540 176.870 0.117 0.000 1.081 231 L CA 1.481 56.396 54.840 0.126 0.000 0.752 231 L CB -0.549 41.585 42.059 0.125 0.000 0.896 231 L HN -0.188 nan 8.230 nan 0.000 0.433 232 I N -0.688 119.908 120.570 0.042 0.000 2.233 232 I HA -0.243 -13.649 4.170 -29.292 0.000 0.243 232 I C 2.703 178.738 176.117 -0.137 0.000 1.093 232 I CA 1.032 62.270 61.300 -0.104 0.000 1.380 232 I CB -0.524 37.294 38.000 -0.303 0.000 1.067 232 I HN 0.281 nan 8.210 nan 0.000 0.413 233 A N 0.207 122.979 122.820 -0.080 0.000 1.917 233 A HA -0.344 -13.599 4.320 -29.292 0.000 0.219 233 A C 2.188 179.775 177.584 0.005 0.000 1.182 233 A CA 2.447 54.454 52.037 -0.051 0.000 0.633 233 A CB -1.085 17.912 19.000 -0.005 0.000 0.819 233 A HN 0.579 nan 8.150 nan 0.000 0.448 234 H N -0.796 118.267 119.070 -0.013 0.000 2.299 234 H HA -0.043 -13.063 4.556 -29.292 0.000 0.302 234 H C 1.828 177.164 175.328 0.014 0.000 1.078 234 H CA 1.770 57.851 56.048 0.054 0.000 1.323 234 H CB -0.308 29.521 29.762 0.110 0.000 1.381 234 H HN 0.315 nan 8.280 nan 0.000 0.498 235 L N -0.175 121.007 121.223 -0.069 0.000 2.042 235 L HA -0.140 -13.375 4.340 -29.292 0.000 0.210 235 L C 2.288 178.759 176.870 -0.666 0.000 1.076 235 L CA 1.412 55.985 54.840 -0.445 0.000 0.749 235 L CB -0.568 41.381 42.059 -0.182 0.000 0.893 235 L HN 0.253 nan 8.230 nan 0.000 0.432 236 V N -0.074 119.631 119.914 -0.349 0.000 2.343 236 V HA -0.299 -13.755 4.120 -29.292 0.000 0.247 236 V C 2.759 178.699 176.094 -0.256 0.000 1.051 236 V CA 1.649 63.788 62.300 -0.269 0.000 1.036 236 V CB -1.087 30.637 31.823 -0.165 0.000 0.654 236 V HN 0.635 nan 8.190 nan 0.000 0.451 237 A N 0.662 123.352 122.820 -0.216 0.000 1.877 237 A HA -0.238 -13.494 4.320 -29.292 0.000 0.216 237 A C 2.131 179.656 177.584 -0.098 0.000 1.186 237 A CA 2.156 54.120 52.037 -0.122 0.000 0.620 237 A CB -0.814 18.145 19.000 -0.068 0.000 0.822 237 A HN 0.719 nan 8.150 nan 0.000 0.443 238 F N 0.118 119.952 119.950 -0.194 0.000 2.234 238 F HA -0.059 -13.108 4.527 -29.293 0.000 0.299 238 F C 1.739 177.493 175.800 -0.076 0.000 1.087 238 F CA 1.314 59.222 58.000 -0.153 0.000 1.340 238 F CB -0.513 38.361 39.000 -0.209 0.000 1.031 238 F HN 0.133 nan 8.300 nan 0.000 0.500 239 N N 1.137 119.601 118.700 -0.393 0.000 2.381 239 N HA -0.091 -12.926 4.740 -29.292 0.000 0.182 239 N C 1.654 177.216 175.510 0.087 0.000 1.025 239 N CA 0.717 53.717 53.050 -0.084 0.000 0.888 239 N CB -0.242 38.127 38.487 -0.196 0.000 0.965 239 N HN 0.471 nan 8.380 nan 0.000 0.438 240 R N 0.722 121.227 120.500 0.009 0.000 2.235 240 R HA 0.050 -13.185 4.340 -29.292 0.000 0.213 240 R C 1.619 177.947 176.300 0.047 0.000 1.059 240 R CA 0.537 56.662 56.100 0.042 0.000 0.997 240 R CB 0.212 30.518 30.300 0.010 0.000 0.884 240 R HN 0.036 nan 8.270 nan 0.000 0.462 241 K N 0.538 120.968 120.400 0.050 0.000 2.116 241 K HA 0.022 -13.233 4.320 -29.292 0.000 0.203 241 K C 1.925 178.529 176.600 0.006 0.000 1.052 241 K CA 1.072 57.384 56.287 0.041 0.000 0.952 241 K CB 0.092 32.633 32.500 0.067 0.000 0.729 241 K HN 0.218 nan 8.250 nan 0.000 0.446 242 I N -0.820 119.741 120.570 -0.014 0.000 2.494 242 I HA -0.023 -13.428 4.170 -29.292 0.000 0.250 242 I C 0.285 176.176 176.117 -0.377 0.000 1.112 242 I CA 0.368 61.534 61.300 -0.223 0.000 1.438 242 I CB 0.111 37.907 38.000 -0.339 0.000 1.111 242 I HN -0.162 nan 8.210 nan 0.000 0.431 243 F N 1.475 121.452 119.950 0.044 0.000 2.480 243 F HA 0.350 -12.699 4.527 -29.293 0.000 0.329 243 F C -1.491 174.323 175.800 0.025 0.000 1.091 243 F CA -2.248 55.776 58.000 0.039 0.000 0.972 243 F CB 0.388 39.412 39.000 0.041 0.000 1.150 243 F HN -0.236 nan 8.300 nan 0.000 0.467 244 P HA 0.010 nan 4.420 nan 0.000 0.226 244 P C -0.318 177.045 177.300 0.104 0.000 1.153 244 P CA 0.747 63.917 63.100 0.117 0.000 0.777 244 P CB 0.399 32.153 31.700 0.090 0.000 0.794 245 A N -0.196 122.702 122.820 0.129 0.000 2.414 245 A HA 0.554 -12.701 4.320 -29.292 0.000 0.286 245 A C -1.176 176.445 177.584 0.062 0.000 1.073 245 A CA -0.466 51.616 52.037 0.074 0.000 0.727 245 A CB 1.597 20.622 19.000 0.043 0.000 1.215 245 A HN -0.138 nan 8.150 nan 0.000 0.430 246 V N 2.850 122.795 119.914 0.052 0.000 2.482 246 V HA 0.745 -12.710 4.120 -29.292 0.000 0.295 246 V C 0.099 176.229 176.094 0.059 0.000 1.026 246 V CA 0.027 62.347 62.300 0.033 0.000 0.856 246 V CB 1.824 33.663 31.823 0.028 0.000 1.001 246 V HN 1.159 nan 8.190 nan 0.000 0.424 247 T N 1.598 116.215 114.554 0.105 0.000 2.916 247 T HA 0.703 -12.522 4.350 -29.292 0.000 0.292 247 T C -1.295 173.587 174.700 0.304 0.000 1.055 247 T CA -0.742 61.479 62.100 0.202 0.000 1.009 247 T CB 2.114 71.113 68.868 0.218 0.000 1.118 247 T HN 0.494 nan 8.240 nan 0.000 0.497 248 Y N 1.500 121.898 120.300 0.163 0.000 2.363 248 Y HA 0.637 -12.389 4.550 -29.293 0.000 0.325 248 Y C -0.206 175.697 175.900 0.005 0.000 0.984 248 Y CA -0.728 57.411 58.100 0.065 0.000 1.248 248 Y CB 0.660 39.115 38.460 -0.008 0.000 1.116 248 Y HN 1.173 nan 8.280 nan 0.000 0.470 249 A N 4.747 127.280 122.820 -0.479 0.000 2.252 249 A HA 0.760 -12.495 4.320 -29.292 0.000 0.305 249 A C -0.910 176.347 177.584 -0.545 0.000 1.097 249 A CA -0.487 51.126 52.037 -0.707 0.000 0.849 249 A CB 1.058 19.078 19.000 -1.633 0.000 1.142 249 A HN 0.773 nan 8.150 nan 0.000 0.499 250 Q N -0.641 118.986 119.800 -0.289 0.000 2.462 250 Q HA 0.703 -12.532 4.340 -29.292 0.000 0.285 250 Q C -0.865 175.142 176.000 0.012 0.000 1.035 250 Q CA -0.115 55.569 55.803 -0.199 0.000 0.799 250 Q CB 1.516 30.130 28.738 -0.207 0.000 1.452 250 Q HN 1.319 nan 8.270 nan 0.000 0.404 251 S N 0.473 116.212 115.700 0.064 0.000 2.607 251 S HA 0.761 -12.345 4.470 -29.292 0.000 0.273 251 S C -0.304 174.353 174.600 0.094 0.000 1.148 251 S CA -0.870 57.431 58.200 0.168 0.000 0.833 251 S CB 0.414 63.784 63.200 0.283 0.000 1.130 251 S HN 1.090 nan 8.310 nan 0.000 0.470 252 I N 0.125 120.814 120.570 0.199 0.000 2.692 252 I HA 0.694 -12.711 4.170 -29.292 0.000 0.284 252 I C -0.885 175.248 176.117 0.026 0.000 1.159 252 I CA -0.685 60.707 61.300 0.153 0.000 1.423 252 I CB 0.513 38.650 38.000 0.228 0.000 1.380 252 I HN 0.389 nan 8.210 nan 0.000 0.580 253 V N 4.936 124.849 119.914 -0.002 0.000 2.610 253 V HA 0.079 -13.376 4.120 -29.292 0.000 0.288 253 V C 0.794 176.870 176.094 -0.029 0.000 1.055 253 V CA 0.043 62.302 62.300 -0.068 0.000 0.902 253 V CB 1.496 33.241 31.823 -0.130 0.000 1.030 253 V HN 1.034 nan 8.190 nan 0.000 0.448 254 S N 2.653 118.339 115.700 -0.023 0.000 2.368 254 S HA -0.169 -13.274 4.470 -29.292 0.000 0.225 254 S C 1.589 176.067 174.600 -0.202 0.000 1.030 254 S CA 1.816 59.994 58.200 -0.037 0.000 0.999 254 S CB -0.382 62.870 63.200 0.087 0.000 0.844 254 S HN 0.986 nan 8.310 nan 0.000 0.459 255 T N -2.507 111.956 114.554 -0.153 0.000 3.144 255 T HA 0.238 -12.987 4.350 -29.292 0.000 0.249 255 T C 0.126 174.674 174.700 -0.253 0.000 1.089 255 T CA -0.461 61.469 62.100 -0.283 0.000 0.989 255 T CB -0.591 68.246 68.868 -0.053 0.000 0.992 255 T HN 0.390 nan 8.240 nan 0.000 0.540 256 Y N 3.012 123.109 120.300 -0.338 0.000 2.309 256 Y HA 0.399 -12.627 4.550 -29.294 0.000 0.327 256 Y C -2.536 173.105 175.900 -0.431 0.000 1.172 256 Y CA -3.127 54.767 58.100 -0.342 0.000 1.280 256 Y CB 0.762 39.056 38.460 -0.277 0.000 1.234 256 Y HN -0.041 nan 8.280 nan 0.000 0.512 257 P HA -0.059 nan 4.420 nan 0.000 0.255 257 P C 0.069 177.036 177.300 -0.554 0.000 1.161 257 P CA 1.556 64.070 63.100 -0.976 0.000 0.768 257 P CB 0.360 31.160 31.700 -1.500 0.000 0.746 258 S N 2.482 117.947 115.700 -0.392 0.000 2.929 258 S HA -0.197 -13.302 4.470 -29.292 0.000 0.271 258 S C 1.306 175.858 174.600 -0.079 0.000 1.295 258 S CA 1.655 59.717 58.200 -0.229 0.000 1.277 258 S CB -1.862 61.252 63.200 -0.143 0.000 1.557 258 S HN 1.006 nan 8.310 nan 0.000 0.666 259 G N 0.227 108.988 108.800 -0.066 0.000 2.157 259 G HA2 -0.204 -13.819 3.960 -29.292 0.000 0.248 259 G HA3 -0.204 -13.819 3.960 -29.292 0.000 0.248 259 G C -0.089 174.900 174.900 0.149 0.000 0.979 259 G CA 0.747 45.857 45.100 0.017 0.000 0.650 259 G HN 2.080 nan 8.290 nan 0.000 0.529 260 S N -0.706 115.141 115.700 0.245 0.000 2.614 260 S HA 0.752 -12.353 4.470 -29.292 0.000 0.288 260 S C -0.335 174.305 174.600 0.067 0.000 1.137 260 S CA -0.237 58.045 58.200 0.138 0.000 0.992 260 S CB 1.966 65.240 63.200 0.122 0.000 1.026 260 S HN 0.794 nan 8.310 nan 0.000 0.486 261 M N 3.853 123.298 119.600 -0.258 0.000 2.314 261 M HA 0.590 -12.505 4.480 -29.292 0.000 0.342 261 M C 0.396 176.227 176.300 -0.781 0.000 1.171 261 M CA -0.150 54.751 55.300 -0.664 0.000 1.098 261 M CB 1.047 32.993 32.600 -1.089 0.000 1.559 261 M HN 0.995 nan 8.290 nan 0.000 0.459 262 G N 2.490 110.862 108.800 -0.713 0.000 2.491 262 G HA2 0.641 -12.974 3.960 -29.292 0.000 0.327 262 G HA3 0.641 -12.974 3.960 -29.292 0.000 0.327 262 G C -2.068 172.136 174.900 -1.160 0.000 1.189 262 G CA -0.389 44.205 45.100 -0.843 0.000 0.956 262 G HN 0.723 nan 8.290 nan 0.000 0.491 263 Y N -0.558 119.311 120.300 -0.718 0.000 2.396 263 Y HA 0.384 -12.642 4.550 -29.293 0.000 0.332 263 Y C -0.357 175.257 175.900 -0.477 0.000 1.034 263 Y CA -1.036 56.785 58.100 -0.466 0.000 1.057 263 Y CB 2.034 40.273 38.460 -0.369 0.000 1.220 263 Y HN 0.357 nan 8.280 nan 0.000 0.440 264 L N 5.671 126.873 121.223 -0.035 0.000 2.275 264 L HA 0.619 -12.616 4.340 -29.292 0.000 0.288 264 L C -1.080 175.815 176.870 0.041 0.000 1.046 264 L CA -0.435 54.444 54.840 0.066 0.000 0.805 264 L CB 0.789 42.919 42.059 0.118 0.000 1.193 264 L HN 0.735 nan 8.230 nan 0.000 0.426 265 I N 5.030 125.629 120.570 0.048 0.000 2.468 265 I HA 0.305 -13.100 4.170 -29.292 0.000 0.285 265 I C -0.851 175.240 176.117 -0.043 0.000 1.039 265 I CA -0.443 60.875 61.300 0.029 0.000 1.074 265 I CB 1.903 39.991 38.000 0.146 0.000 1.228 265 I HN 0.535 nan 8.210 nan 0.000 0.436 266 C N 4.701 123.879 119.300 -0.204 0.000 2.563 266 C HA 0.919 -12.197 4.460 -29.292 0.000 0.314 266 C C 0.373 175.155 174.990 -0.347 0.000 1.199 266 C CA -0.579 58.200 59.018 -0.398 0.000 1.564 266 C CB 1.265 28.372 27.740 -1.055 0.000 2.173 266 C HN 0.831 nan 8.230 nan 0.000 0.485 267 A N 1.967 124.695 122.820 -0.153 0.000 2.386 267 A HA 0.644 -12.612 4.320 -29.292 0.000 0.311 267 A C 0.511 178.186 177.584 0.152 0.000 1.068 267 A CA -0.529 51.507 52.037 -0.002 0.000 0.743 267 A CB 0.872 19.891 19.000 0.031 0.000 1.258 267 A HN 0.930 nan 8.150 nan 0.000 0.429 268 K N 0.507 121.025 120.400 0.197 0.000 2.116 268 K HA -0.060 -13.316 4.320 -29.292 0.000 0.203 268 K C 0.423 177.112 176.600 0.148 0.000 1.052 268 K CA 0.786 57.220 56.287 0.244 0.000 0.952 268 K CB 0.006 32.638 32.500 0.220 0.000 0.729 268 K HN 0.687 nan 8.250 nan 0.000 0.446 269 N N 0.672 119.434 118.700 0.104 0.000 2.430 269 N HA 0.070 -12.765 4.740 -29.292 0.000 0.265 269 N C 0.199 175.743 175.510 0.056 0.000 1.100 269 N CA -0.019 53.071 53.050 0.065 0.000 0.961 269 N CB 1.479 39.991 38.487 0.040 0.000 1.075 269 N HN 0.059 nan 8.380 nan 0.000 0.478 270 A N 3.783 126.632 122.820 0.048 0.000 2.178 270 A HA -0.100 -13.355 4.320 -29.292 0.000 0.218 270 A C 1.201 178.798 177.584 0.021 0.000 1.157 270 A CA 0.981 53.042 52.037 0.040 0.000 0.689 270 A CB -0.265 18.756 19.000 0.035 0.000 0.787 270 A HN 0.755 nan 8.150 nan 0.000 0.465 271 N N -0.938 117.770 118.700 0.014 0.000 2.325 271 N HA 0.054 -12.781 4.740 -29.292 0.000 0.182 271 N C 0.563 176.068 175.510 -0.008 0.000 1.088 271 N CA 0.115 53.166 53.050 0.000 0.000 0.879 271 N CB -0.086 38.399 38.487 -0.003 0.000 0.983 271 N HN 0.272 nan 8.380 nan 0.000 0.471 272 R N 2.000 122.499 120.500 -0.001 0.000 2.421 272 R HA 0.031 -13.204 4.340 -29.292 0.000 0.305 272 R C -0.941 175.349 176.300 -0.018 0.000 1.039 272 R CA -0.072 56.024 56.100 -0.008 0.000 1.003 272 R CB -0.359 29.947 30.300 0.010 0.000 0.959 272 R HN -0.060 nan 8.270 nan 0.000 0.427 273 D N 3.924 124.303 120.400 -0.036 0.000 2.443 273 D HA 0.037 -12.898 4.640 -29.292 0.000 0.221 273 D C 0.946 177.202 176.300 -0.073 0.000 1.097 273 D CA -0.411 53.549 54.000 -0.067 0.000 0.865 273 D CB 0.988 41.742 40.800 -0.077 0.000 1.034 273 D HN 0.343 nan 8.370 nan 0.000 0.511 274 V N 1.941 121.809 119.914 -0.077 0.000 3.305 274 V HA -0.037 -13.492 4.120 -29.292 0.000 0.269 274 V C 1.486 177.545 176.094 -0.059 0.000 1.157 274 V CA 1.699 63.991 62.300 -0.013 0.000 1.157 274 V CB -1.128 30.721 31.823 0.042 0.000 0.772 274 V HN 0.631 nan 8.190 nan 0.000 0.498 275 T N -1.590 112.770 114.554 -0.324 0.000 3.086 275 T HA 0.166 -13.060 4.350 -29.292 0.000 0.250 275 T C 0.772 175.358 174.700 -0.191 0.000 1.074 275 T CA 0.590 62.364 62.100 -0.544 0.000 0.988 275 T CB -0.488 67.890 68.868 -0.817 0.000 0.988 275 T HN 0.755 nan 8.240 nan 0.000 0.530 276 T N 1.197 115.639 114.554 -0.186 0.000 2.809 276 T HA 0.579 -12.646 4.350 -29.292 0.000 0.284 276 T C -3.203 171.337 174.700 -0.267 0.000 0.992 276 T CA -2.182 59.779 62.100 -0.232 0.000 0.957 276 T CB 1.882 70.664 68.868 -0.143 0.000 0.942 276 T HN -0.081 nan 8.240 nan 0.000 0.439 277 P HA 0.167 nan 4.420 nan 0.000 0.267 277 P C 1.079 178.342 177.300 -0.062 0.000 1.200 277 P CA -0.216 62.745 63.100 -0.231 0.000 0.772 277 P CB 0.532 32.081 31.700 -0.251 0.000 0.855 278 A N 4.649 127.494 122.820 0.043 0.000 1.849 278 A HA -0.172 -13.428 4.320 -29.292 0.000 0.217 278 A C 1.222 178.825 177.584 0.031 0.000 1.202 278 A CA 1.459 53.518 52.037 0.037 0.000 0.629 278 A CB -0.522 18.517 19.000 0.065 0.000 0.834 278 A HN 0.586 nan 8.150 nan 0.000 0.447 279 R N -1.812 118.735 120.500 0.079 0.000 2.778 279 R HA 0.508 -12.727 4.340 -29.292 0.000 0.277 279 R C -0.954 175.348 176.300 0.004 0.000 0.977 279 R CA -0.164 55.965 56.100 0.048 0.000 0.950 279 R CB 1.614 31.960 30.300 0.077 0.000 1.165 279 R HN 0.298 nan 8.270 nan 0.000 0.474 280 T N 2.709 117.240 114.554 -0.038 0.000 2.758 280 T HA 0.372 -12.853 4.350 -29.292 0.000 0.285 280 T C -0.052 174.590 174.700 -0.097 0.000 0.981 280 T CA -0.662 61.382 62.100 -0.092 0.000 0.965 280 T CB 0.316 69.131 68.868 -0.088 0.000 0.927 280 T HN 0.299 nan 8.240 nan 0.000 0.448 281 L N 5.532 126.661 121.223 -0.157 0.000 2.453 281 L HA 0.308 -12.928 4.340 -29.292 0.000 0.272 281 L C 1.494 178.303 176.870 -0.102 0.000 1.182 281 L CA -0.597 54.160 54.840 -0.139 0.000 0.858 281 L CB 0.587 42.517 42.059 -0.215 0.000 1.120 281 L HN 0.761 nan 8.230 nan 0.000 0.474 282 T N -0.529 113.983 114.554 -0.070 0.000 2.847 282 T HA 0.404 -12.822 4.350 -29.292 0.000 0.279 282 T C 1.247 175.912 174.700 -0.058 0.000 0.984 282 T CA -0.243 61.822 62.100 -0.058 0.000 0.988 282 T CB 1.623 70.467 68.868 -0.040 0.000 1.040 282 T HN 0.613 nan 8.240 nan 0.000 0.528 283 A N 0.620 123.408 122.820 -0.053 0.000 1.958 283 A HA -0.170 -13.426 4.320 -29.292 0.000 0.221 283 A C 2.127 179.685 177.584 -0.043 0.000 1.178 283 A CA 1.987 53.994 52.037 -0.050 0.000 0.642 283 A CB -0.991 17.982 19.000 -0.044 0.000 0.816 283 A HN 0.969 nan 8.150 nan 0.000 0.453 284 E N -0.767 119.412 120.200 -0.036 0.000 2.170 284 E HA -0.114 -13.339 4.350 -29.292 0.000 0.191 284 E C 2.118 178.702 176.600 -0.027 0.000 0.981 284 E CA 0.771 57.154 56.400 -0.029 0.000 0.830 284 E CB -0.206 29.480 29.700 -0.023 0.000 0.775 284 E HN 0.743 nan 8.360 nan 0.000 0.470 285 Q N 0.637 120.419 119.800 -0.029 0.000 2.167 285 Q HA -0.091 -13.327 4.340 -29.292 0.000 0.202 285 Q C 2.206 178.189 176.000 -0.029 0.000 0.970 285 Q CA 0.914 56.703 55.803 -0.023 0.000 0.855 285 Q CB -0.041 28.683 28.738 -0.022 0.000 0.911 285 Q HN 0.344 nan 8.270 nan 0.000 0.438 286 I N 0.637 121.181 120.570 -0.042 0.000 2.163 286 I HA -0.278 -13.683 4.170 -29.292 0.000 0.240 286 I C 2.451 178.549 176.117 -0.031 0.000 1.081 286 I CA 1.167 62.443 61.300 -0.041 0.000 1.353 286 I CB -0.169 37.798 38.000 -0.055 0.000 1.054 286 I HN 0.076 nan 8.210 nan 0.000 0.407 287 K N 1.186 121.565 120.400 -0.034 0.000 2.097 287 K HA -0.140 -13.396 4.320 -29.292 0.000 0.205 287 K C 2.186 178.770 176.600 -0.027 0.000 1.050 287 K CA 1.308 57.575 56.287 -0.033 0.000 0.938 287 K CB -0.145 32.335 32.500 -0.034 0.000 0.718 287 K HN 0.287 nan 8.250 nan 0.000 0.442 288 A N 0.849 123.656 122.820 -0.023 0.000 1.948 288 A HA -0.160 -13.415 4.320 -29.292 0.000 0.220 288 A C 1.904 179.476 177.584 -0.020 0.000 1.177 288 A CA 1.431 53.456 52.037 -0.019 0.000 0.636 288 A CB -0.531 18.460 19.000 -0.015 0.000 0.815 288 A HN 0.358 nan 8.150 nan 0.000 0.449 289 L N -0.799 120.412 121.223 -0.021 0.000 2.591 289 L HA 0.070 -13.165 4.340 -29.292 0.000 0.228 289 L C 0.777 177.640 176.870 -0.012 0.000 1.133 289 L CA 0.135 54.960 54.840 -0.024 0.000 0.880 289 L CB -0.552 41.487 42.059 -0.033 0.000 1.033 289 L HN 0.635 nan 8.230 nan 0.000 0.450 290 N N 1.430 120.120 118.700 -0.017 0.000 2.699 290 N HA -0.208 -13.043 4.740 -29.292 0.000 0.256 290 N C -0.462 175.041 175.510 -0.011 0.000 0.993 290 N CA -0.174 52.861 53.050 -0.024 0.000 0.759 290 N CB -0.562 37.910 38.487 -0.025 0.000 0.906 290 N HN 0.306 nan 8.380 nan 0.000 0.541 291 L N 1.326 122.552 121.223 0.004 0.000 2.276 291 L HA 0.269 -12.966 4.340 -29.292 0.000 0.286 291 L C 1.730 178.594 176.870 -0.010 0.000 1.061 291 L CA -0.572 54.301 54.840 0.056 0.000 0.807 291 L CB 1.290 43.415 42.059 0.111 0.000 1.177 291 L HN 0.211 nan 8.230 nan 0.000 0.429 292 R N 1.959 122.430 120.500 -0.047 0.000 2.250 292 R HA 0.093 -13.142 4.340 -29.292 0.000 0.194 292 R C 1.136 177.454 176.300 0.030 0.000 0.927 292 R CA 0.568 56.529 56.100 -0.232 0.000 1.052 292 R CB 0.303 30.074 30.300 -0.880 0.000 1.055 292 R HN 0.572 nan 8.270 nan 0.000 0.537 293 F N -0.287 119.765 119.950 0.170 0.000 2.490 293 F HA 0.178 -12.869 4.527 -29.290 0.000 0.280 293 F C 0.582 176.496 175.800 0.190 0.000 1.030 293 F CA -0.309 57.863 58.000 0.286 0.000 1.367 293 F CB 0.355 39.620 39.000 0.441 0.000 1.131 293 F HN -0.192 nan 8.300 nan 0.000 0.632 294 Y N 2.689 123.184 120.300 0.325 0.000 2.301 294 Y HA 0.402 -12.623 4.550 -29.292 0.000 0.325 294 Y C -0.433 175.498 175.900 0.052 0.000 1.203 294 Y CA -0.552 57.685 58.100 0.230 0.000 1.255 294 Y CB 0.464 39.099 38.460 0.292 0.000 1.232 294 Y HN 0.348 nan 8.280 nan 0.000 0.501 295 N N -0.081 118.113 118.700 -0.843 0.000 3.227 295 N HA 0.132 -12.704 4.740 -29.292 0.000 0.241 295 N C -0.645 174.408 175.510 -0.763 0.000 1.480 295 N CA -0.267 52.393 53.050 -0.650 0.000 0.886 295 N CB 0.599 38.916 38.487 -0.283 0.000 1.406 295 N HN 0.410 nan 8.380 nan 0.000 0.514 296 S N -0.202 115.244 115.700 -0.423 0.000 2.359 296 S HA -0.141 -13.246 4.470 -29.292 0.000 0.224 296 S C 1.039 175.523 174.600 -0.193 0.000 1.035 296 S CA 1.757 59.786 58.200 -0.285 0.000 1.018 296 S CB -0.460 62.610 63.200 -0.217 0.000 0.876 296 S HN 0.679 nan 8.310 nan 0.000 0.448 297 E N 1.083 121.176 120.200 -0.179 0.000 2.031 297 E HA -0.063 -13.289 4.350 -29.292 0.000 0.193 297 E C 2.201 178.747 176.600 -0.090 0.000 0.994 297 E CA 0.795 57.128 56.400 -0.112 0.000 0.800 297 E CB -0.783 28.855 29.700 -0.103 0.000 0.752 297 E HN 0.239 nan 8.360 nan 0.000 0.447 298 V N 1.459 121.276 119.914 -0.163 0.000 2.287 298 V HA -0.329 -13.784 4.120 -29.292 0.000 0.248 298 V C 2.295 178.357 176.094 -0.053 0.000 1.053 298 V CA 2.122 64.341 62.300 -0.134 0.000 1.027 298 V CB -0.681 31.013 31.823 -0.215 0.000 0.646 298 V HN 0.452 nan 8.190 nan 0.000 0.447 299 H N 0.791 119.696 119.070 -0.275 0.000 2.268 299 H HA -0.265 -13.284 4.556 -29.291 0.000 0.288 299 H C 2.476 177.917 175.328 0.188 0.000 1.088 299 H CA 2.619 58.655 56.048 -0.021 0.000 1.182 299 H CB -0.275 29.466 29.762 -0.036 0.000 1.348 299 H HN 0.179 nan 8.280 nan 0.000 0.499 300 K N 0.586 121.218 120.400 0.388 0.000 2.032 300 K HA -0.073 -13.328 4.320 -29.292 0.000 0.209 300 K C 2.311 179.084 176.600 0.288 0.000 1.048 300 K CA 1.307 57.780 56.287 0.310 0.000 0.927 300 K CB -0.763 31.794 32.500 0.095 0.000 0.712 300 K HN 0.420 nan 8.250 nan 0.000 0.441 301 A N 0.680 123.596 122.820 0.160 0.000 2.015 301 A HA -0.037 -13.293 4.320 -29.292 0.000 0.219 301 A C 2.213 179.865 177.584 0.114 0.000 1.163 301 A CA 1.742 53.847 52.037 0.113 0.000 0.646 301 A CB -0.459 18.570 19.000 0.048 0.000 0.806 301 A HN 0.346 nan 8.150 nan 0.000 0.448 302 A N -1.556 121.319 122.820 0.092 0.000 2.178 302 A HA 0.058 -13.198 4.320 -29.292 0.000 0.218 302 A C 1.495 178.984 177.584 -0.158 0.000 1.157 302 A CA 1.061 53.068 52.037 -0.050 0.000 0.689 302 A CB -0.689 18.219 19.000 -0.152 0.000 0.787 302 A HN 0.504 nan 8.150 nan 0.000 0.465 303 F N -1.155 118.820 119.950 0.042 0.000 2.727 303 F HA 0.189 -12.859 4.527 -29.291 0.000 0.302 303 F C 0.511 176.325 175.800 0.024 0.000 1.097 303 F CA -0.063 57.959 58.000 0.036 0.000 1.330 303 F CB 0.532 39.562 39.000 0.051 0.000 1.084 303 F HN -0.150 nan 8.300 nan 0.000 0.578 304 V N 3.626 123.641 119.914 0.168 0.000 2.356 304 V HA 0.105 -13.350 4.120 -29.292 0.000 0.258 304 V C 0.240 176.355 176.094 0.034 0.000 1.065 304 V CA -0.410 61.944 62.300 0.090 0.000 0.935 304 V CB 0.121 31.983 31.823 0.065 0.000 1.061 304 V HN 0.095 nan 8.190 nan 0.000 0.484 305 L N 7.238 128.468 121.223 0.012 0.000 2.375 305 L HA 0.441 -12.794 4.340 -29.292 0.000 0.271 305 L C -1.863 174.935 176.870 -0.120 0.000 1.107 305 L CA -1.738 53.063 54.840 -0.065 0.000 0.806 305 L CB 0.868 42.890 42.059 -0.061 0.000 1.146 305 L HN 0.402 nan 8.230 nan 0.000 0.447 306 P HA -0.023 nan 4.420 nan 0.000 0.268 306 P C 0.072 177.193 177.300 -0.298 0.000 1.208 306 P CA -0.243 62.703 63.100 -0.256 0.000 0.777 306 P CB 0.576 32.008 31.700 -0.447 0.000 0.875 307 Q N 1.687 121.403 119.800 -0.140 0.000 2.030 307 Q HA -0.189 -13.425 4.340 -29.292 0.000 0.204 307 Q C 1.703 177.635 176.000 -0.113 0.000 0.986 307 Q CA 2.133 57.893 55.803 -0.071 0.000 0.843 307 Q CB -1.027 27.732 28.738 0.035 0.000 0.904 307 Q HN 0.625 nan 8.270 nan 0.000 0.420 308 F N -1.710 118.223 119.950 -0.028 0.000 2.216 308 F HA -0.048 -13.097 4.527 -29.293 0.000 0.300 308 F C 1.750 177.513 175.800 -0.061 0.000 1.085 308 F CA 0.916 58.895 58.000 -0.034 0.000 1.326 308 F CB -0.955 38.030 39.000 -0.025 0.000 1.027 308 F HN -0.073 nan 8.300 nan 0.000 0.497 309 V N 0.760 120.094 119.914 -0.967 0.000 2.427 309 V HA -0.228 -13.684 4.120 -29.292 0.000 0.248 309 V C 2.615 178.551 176.094 -0.264 0.000 1.051 309 V CA 2.101 64.063 62.300 -0.563 0.000 1.048 309 V CB -0.860 30.578 31.823 -0.643 0.000 0.666 309 V HN 0.376 nan 8.190 nan 0.000 0.456 310 K N 0.063 120.332 120.400 -0.219 0.000 2.148 310 K HA -0.146 -13.401 4.320 -29.292 0.000 0.204 310 K C 2.075 178.637 176.600 -0.063 0.000 1.050 310 K CA 1.141 57.364 56.287 -0.106 0.000 0.942 310 K CB -0.070 32.385 32.500 -0.074 0.000 0.724 310 K HN 0.444 nan 8.250 nan 0.000 0.446 311 N N 1.016 119.687 118.700 -0.049 0.000 2.039 311 N HA -0.153 -12.988 4.740 -29.292 0.000 0.193 311 N C 1.577 177.080 175.510 -0.011 0.000 1.044 311 N CA 1.565 54.610 53.050 -0.009 0.000 0.847 311 N CB -0.527 37.976 38.487 0.027 0.000 1.030 311 N HN 0.174 nan 8.380 nan 0.000 0.422 312 A N 0.420 123.232 122.820 -0.014 0.000 2.225 312 A HA 0.010 -13.245 4.320 -29.292 0.000 0.215 312 A C 0.923 178.481 177.584 -0.043 0.000 1.164 312 A CA 0.649 52.677 52.037 -0.014 0.000 0.710 312 A CB -0.461 18.539 19.000 0.000 0.000 0.780 312 A HN 0.261 nan 8.150 nan 0.000 0.473 313 L N 0.217 121.405 121.223 -0.057 0.000 2.825 313 L HA 0.396 -12.840 4.340 -29.292 0.000 0.236 313 L C -0.350 176.501 176.870 -0.031 0.000 1.301 313 L CA -0.157 54.647 54.840 -0.061 0.000 0.977 313 L CB 0.021 42.026 42.059 -0.090 0.000 1.300 313 L HN 0.315 nan 8.230 nan 0.000 0.486 314 E N 0.000 120.189 120.200 -0.019 0.000 2.725 314 E HA 0.000 -13.225 4.350 -29.292 0.000 0.291 314 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 314 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440