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 1bqg_1_A DATA FIRST_RESID 12 DATA SEQUENCE GAPVITDLKV VPVAGHDSML LNLSGAHGPL FTRNILILTD SSGHVGVGEV DATA SEQUENCE PGGEGIRKTL EDARHLLINQ SIGNYQSLLN KVRNAFAXXX XXXXXXXXXD DATA SEQUENCE LRIAVHAVTA VESALLDLLG QHLQVPVAAL LGEGQQRDAV EMLGYLFYVG DATA SEQUENCE DRNKTDLGYR SEHEADNEWF RLRNKEALTP ESVVALAEAA YDRYGFKDFK DATA SEQUENCE LKGGVLRGED EIAAVTALSE RFPDARITLD PNGAWSLKEA VALCRDQHHV DATA SEQUENCE LAYAEDPCGA ENGYSGREVM AEFRRSTGLR TATNMIATDW RQMGHAIQLQ DATA SEQUENCE SVDIPLADPH FWTMQGSVRV AQMCNEWGLT WGSHSNNHFD ISLAMFTHVA DATA SEQUENCE AAAPGNITAI DTHWIWQDGQ RLTKEPLQIK GGLVEVPKKP GLGVELDWDA DATA SEQUENCE LMKAHEVYKS M 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.905 174.900 0.009 0.000 0.946 12 G CA 0.000 45.110 45.100 0.016 0.000 0.502 13 A N 1.021 123.837 122.820 -0.006 0.000 2.316 13 A HA 0.793 5.113 4.320 -0.000 0.000 0.284 13 A C -2.371 175.142 177.584 -0.118 0.000 1.115 13 A CA -1.052 50.944 52.037 -0.068 0.000 0.812 13 A CB 0.177 19.166 19.000 -0.019 0.000 1.064 13 A HN 0.322 nan 8.150 nan 0.000 0.489 14 P HA 0.242 nan 4.420 nan 0.000 0.266 14 P C -0.304 176.935 177.300 -0.103 0.000 1.195 14 P CA 0.115 63.108 63.100 -0.179 0.000 0.768 14 P CB 0.463 32.019 31.700 -0.241 0.000 0.838 15 V N 1.158 121.031 119.914 -0.069 0.000 2.732 15 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 15 V C 0.262 176.341 176.094 -0.026 0.000 1.053 15 V CA -1.007 61.271 62.300 -0.037 0.000 0.957 15 V CB 1.479 33.286 31.823 -0.027 0.000 1.018 15 V HN 0.252 nan 8.190 nan 0.000 0.452 16 I N 3.796 124.360 120.570 -0.010 0.000 2.379 16 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 16 I C 1.579 177.697 176.117 0.002 0.000 1.063 16 I CA 0.607 61.907 61.300 0.000 0.000 1.351 16 I CB 1.029 39.035 38.000 0.009 0.000 1.410 16 I HN 1.071 nan 8.210 nan 0.000 0.505 17 T N 1.301 115.857 114.554 0.003 0.000 3.051 17 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 17 T C 0.361 175.069 174.700 0.013 0.000 1.085 17 T CA 0.066 62.168 62.100 0.004 0.000 1.109 17 T CB 0.341 69.207 68.868 -0.003 0.000 0.921 17 T HN 0.526 nan 8.240 nan 0.000 0.488 18 D N -0.916 119.496 120.400 0.019 0.000 2.706 18 D HA 0.527 5.167 4.640 -0.000 0.000 0.225 18 D C -2.086 174.232 176.300 0.030 0.000 1.241 18 D CA -0.632 53.383 54.000 0.025 0.000 0.784 18 D CB 1.815 42.631 40.800 0.026 0.000 1.521 18 D HN 0.226 nan 8.370 nan 0.000 0.461 19 L N 2.134 123.375 121.223 0.030 0.000 2.386 19 L HA 0.694 5.034 4.340 -0.000 0.000 0.271 19 L C -1.383 175.502 176.870 0.025 0.000 0.993 19 L CA -0.562 54.294 54.840 0.027 0.000 0.819 19 L CB 1.291 43.366 42.059 0.026 0.000 1.294 19 L HN 0.273 nan 8.230 nan 0.000 0.414 20 K N 4.231 124.642 120.400 0.018 0.000 2.464 20 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 20 K C -1.599 174.984 176.600 -0.029 0.000 0.933 20 K CA -0.654 55.637 56.287 0.007 0.000 0.801 20 K CB 2.619 35.141 32.500 0.037 0.000 1.271 20 K HN 0.332 nan 8.250 nan 0.000 0.430 21 V N 2.267 122.148 119.914 -0.056 0.000 2.349 21 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 21 V C -0.495 175.499 176.094 -0.166 0.000 1.014 21 V CA -0.953 61.290 62.300 -0.094 0.000 0.826 21 V CB 1.635 33.412 31.823 -0.077 0.000 1.009 21 V HN 0.426 nan 8.190 nan 0.000 0.431 22 V N 7.625 127.409 119.914 -0.217 0.000 2.334 22 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 22 V C -2.366 173.517 176.094 -0.352 0.000 1.016 22 V CA -1.954 60.131 62.300 -0.360 0.000 0.832 22 V CB 1.789 33.393 31.823 -0.365 0.000 0.999 22 V HN 0.643 nan 8.190 nan 0.000 0.439 23 P HA 0.489 nan 4.420 nan 0.000 0.284 23 P C -0.755 176.290 177.300 -0.425 0.000 1.253 23 P CA -0.203 62.555 63.100 -0.569 0.000 0.800 23 P CB 1.641 32.647 31.700 -1.156 0.000 0.961 24 V N -0.908 118.822 119.914 -0.307 0.000 3.130 24 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 24 V C -1.071 175.037 176.094 0.023 0.000 1.158 24 V CA -1.459 60.778 62.300 -0.106 0.000 1.029 24 V CB 1.697 33.371 31.823 -0.248 0.000 1.057 24 V HN 0.646 nan 8.190 nan 0.000 0.436 25 A N 0.377 123.240 122.820 0.071 0.000 2.469 25 A HA 1.076 5.396 4.320 -0.000 0.000 0.299 25 A C -0.050 177.498 177.584 -0.060 0.000 1.098 25 A CA -0.212 51.812 52.037 -0.023 0.000 0.737 25 A CB 1.723 20.709 19.000 -0.024 0.000 1.312 25 A HN 2.234 nan 8.150 nan 0.000 0.414 26 G N -0.675 107.824 108.800 -0.501 0.000 2.694 26 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 26 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 26 G C -1.530 173.075 174.900 -0.491 0.000 1.386 26 G CA -0.603 44.225 45.100 -0.452 0.000 0.872 26 G HN 0.797 nan 8.290 nan 0.000 0.475 27 H N -0.532 118.499 119.070 -0.066 0.000 2.483 27 H HA 0.673 5.229 4.556 0.000 0.000 0.338 27 H C -0.694 174.740 175.328 0.177 0.000 1.152 27 H CA 0.094 56.170 56.048 0.047 0.000 1.264 27 H CB 2.024 31.803 29.762 0.027 0.000 1.510 27 H HN 0.493 nan 8.280 nan 0.000 0.530 28 D N -0.553 120.023 120.400 0.293 0.000 2.599 28 D HA 0.333 4.973 4.640 -0.000 0.000 0.252 28 D C -0.755 175.679 176.300 0.222 0.000 1.232 28 D CA -0.571 53.572 54.000 0.238 0.000 0.819 28 D CB 1.603 42.552 40.800 0.247 0.000 1.401 28 D HN 0.486 nan 8.370 nan 0.000 0.429 29 S N 0.427 116.180 115.700 0.088 0.000 2.681 29 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 29 S C 0.635 175.164 174.600 -0.119 0.000 1.209 29 S CA -0.765 57.442 58.200 0.011 0.000 0.988 29 S CB 0.722 63.903 63.200 -0.032 0.000 1.006 29 S HN 0.589 nan 8.310 nan 0.000 0.558 30 M N 2.230 121.635 119.600 -0.326 0.000 3.596 30 M HA 0.246 4.726 4.480 -0.000 0.000 0.219 30 M C -1.320 174.776 176.300 -0.340 0.000 1.471 30 M CA -0.062 54.981 55.300 -0.428 0.000 1.644 30 M CB -0.982 31.131 32.600 -0.812 0.000 1.083 30 M HN 0.436 nan 8.290 nan 0.000 0.579 31 L N 3.318 124.255 121.223 -0.476 0.000 2.367 31 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 31 L C -0.345 176.309 176.870 -0.361 0.000 1.129 31 L CA -0.285 54.139 54.840 -0.694 0.000 0.839 31 L CB 0.336 41.429 42.059 -1.610 0.000 1.133 31 L HN 0.516 nan 8.230 nan 0.000 0.453 32 L N 4.066 125.230 121.223 -0.099 0.000 2.312 32 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 32 L C -0.388 176.571 176.870 0.148 0.000 1.070 32 L CA -0.308 54.562 54.840 0.049 0.000 0.805 32 L CB 1.246 43.363 42.059 0.096 0.000 1.174 32 L HN 0.691 nan 8.230 nan 0.000 0.434 33 N N 0.377 119.151 118.700 0.124 0.000 2.697 33 N HA 0.319 5.059 4.740 -0.000 0.000 0.272 33 N C 0.682 176.238 175.510 0.078 0.000 1.381 33 N CA -0.918 52.207 53.050 0.125 0.000 0.797 33 N CB 1.683 40.265 38.487 0.158 0.000 1.523 33 N HN 0.588 nan 8.380 nan 0.000 0.518 34 L N -1.113 120.141 121.223 0.053 0.000 2.191 34 L HA 0.025 4.364 4.340 -0.000 0.000 0.212 34 L C 1.312 178.203 176.870 0.034 0.000 1.103 34 L CA 1.668 56.527 54.840 0.033 0.000 0.769 34 L CB -0.346 41.719 42.059 0.010 0.000 0.908 34 L HN 0.578 nan 8.230 nan 0.000 0.438 35 S N -0.376 115.350 115.700 0.044 0.000 2.701 35 S HA 0.462 4.932 4.470 -0.000 0.000 0.220 35 S C 0.897 175.521 174.600 0.040 0.000 0.954 35 S CA 0.050 58.273 58.200 0.037 0.000 0.936 35 S CB -0.802 62.419 63.200 0.036 0.000 0.777 35 S HN 1.018 nan 8.310 nan 0.000 0.518 36 G N 0.410 109.238 108.800 0.047 0.000 2.610 36 G HA2 0.304 4.264 3.960 -0.000 0.000 0.304 36 G HA3 0.304 4.264 3.960 -0.000 0.000 0.304 36 G C -0.176 174.767 174.900 0.071 0.000 1.309 36 G CA -0.561 44.566 45.100 0.045 0.000 0.906 36 G HN 1.259 nan 8.290 nan 0.000 0.521 37 A N -0.378 122.481 122.820 0.065 0.000 2.304 37 A HA 0.678 4.998 4.320 -0.000 0.000 0.271 37 A C 0.433 178.105 177.584 0.146 0.000 1.091 37 A CA -0.079 52.008 52.037 0.084 0.000 0.812 37 A CB 0.225 19.250 19.000 0.041 0.000 1.056 37 A HN 0.854 nan 8.150 nan 0.000 0.489 38 H N 0.151 119.190 119.070 -0.051 0.000 2.683 38 H HA 0.302 4.858 4.556 -0.000 0.000 0.339 38 H C 1.078 176.472 175.328 0.111 0.000 1.081 38 H CA 0.353 56.379 56.048 -0.036 0.000 1.432 38 H CB 1.085 30.749 29.762 -0.163 0.000 1.462 38 H HN 0.857 nan 8.280 nan 0.000 0.557 39 G N 2.817 111.682 108.800 0.110 0.000 2.539 39 G HA2 0.024 3.984 3.960 -0.000 0.000 0.258 39 G HA3 0.024 3.984 3.960 -0.000 0.000 0.258 39 G C -1.421 173.519 174.900 0.066 0.000 1.202 39 G CA -1.119 44.028 45.100 0.079 0.000 0.851 39 G HN 0.470 nan 8.290 nan 0.000 0.556 40 P HA -0.034 nan 4.420 nan 0.000 0.221 40 P C 0.344 177.559 177.300 -0.142 0.000 1.145 40 P CA 1.022 63.944 63.100 -0.298 0.000 0.795 40 P CB 0.320 31.615 31.700 -0.675 0.000 0.775 41 L N -0.699 120.429 121.223 -0.157 0.000 2.341 41 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 41 L C -0.247 176.601 176.870 -0.036 0.000 1.009 41 L CA -1.388 53.339 54.840 -0.188 0.000 0.819 41 L CB 1.843 43.746 42.059 -0.259 0.000 1.323 41 L HN -0.135 nan 8.230 nan 0.000 0.425 42 F N -0.681 119.211 119.950 -0.096 0.000 2.599 42 F HA 0.795 5.322 4.527 -0.000 0.000 0.311 42 F C -0.816 175.001 175.800 0.028 0.000 1.076 42 F CA -0.534 57.426 58.000 -0.067 0.000 0.937 42 F CB 1.915 40.849 39.000 -0.111 0.000 1.282 42 F HN 0.216 nan 8.300 nan 0.000 0.460 43 T N 3.335 117.971 114.554 0.137 0.000 2.887 43 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 43 T C -0.828 174.001 174.700 0.215 0.000 1.021 43 T CA -0.888 61.292 62.100 0.132 0.000 1.000 43 T CB 1.541 70.527 68.868 0.196 0.000 1.034 43 T HN 0.604 nan 8.240 nan 0.000 0.467 44 R N 1.809 122.406 120.500 0.161 0.000 2.764 44 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 44 R C -1.280 175.008 176.300 -0.019 0.000 1.014 44 R CA -0.940 55.246 56.100 0.144 0.000 0.904 44 R CB 1.545 32.054 30.300 0.349 0.000 1.236 44 R HN 0.603 nan 8.270 nan 0.000 0.466 45 N N 0.259 118.932 118.700 -0.045 0.000 2.314 45 N HA 0.505 5.245 4.740 -0.000 0.000 0.304 45 N C -0.839 174.617 175.510 -0.088 0.000 1.073 45 N CA -0.610 52.373 53.050 -0.113 0.000 0.822 45 N CB 1.641 40.063 38.487 -0.108 0.000 1.280 45 N HN 0.254 nan 8.380 nan 0.000 0.489 46 I N 2.292 122.783 120.570 -0.132 0.000 2.474 46 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 46 I C -0.704 175.345 176.117 -0.113 0.000 1.005 46 I CA -0.650 60.577 61.300 -0.122 0.000 1.113 46 I CB 1.507 39.401 38.000 -0.177 0.000 1.289 46 I HN 0.426 nan 8.210 nan 0.000 0.436 47 L N 6.932 128.105 121.223 -0.083 0.000 2.329 47 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 47 L C -1.219 175.616 176.870 -0.057 0.000 1.014 47 L CA -0.252 54.550 54.840 -0.064 0.000 0.814 47 L CB 1.581 43.614 42.059 -0.043 0.000 1.257 47 L HN 0.351 nan 8.230 nan 0.000 0.424 48 I N 5.361 125.910 120.570 -0.035 0.000 2.465 48 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 48 I C -0.773 175.354 176.117 0.017 0.000 1.014 48 I CA -0.242 61.054 61.300 -0.008 0.000 1.093 48 I CB 1.781 39.801 38.000 0.032 0.000 1.267 48 I HN 0.476 nan 8.210 nan 0.000 0.431 49 L N 5.261 126.498 121.223 0.022 0.000 2.354 49 L HA 0.727 5.067 4.340 -0.000 0.000 0.269 49 L C -0.609 176.290 176.870 0.048 0.000 1.005 49 L CA -0.542 54.316 54.840 0.030 0.000 0.819 49 L CB 2.410 44.480 42.059 0.019 0.000 1.311 49 L HN 0.485 nan 8.230 nan 0.000 0.423 50 T N -0.126 114.456 114.554 0.048 0.000 2.886 50 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 50 T C -1.057 173.662 174.700 0.031 0.000 1.012 50 T CA -0.798 61.334 62.100 0.055 0.000 0.982 50 T CB 2.029 70.931 68.868 0.058 0.000 1.018 50 T HN 0.641 nan 8.240 nan 0.000 0.451 51 D N 0.047 120.463 120.400 0.026 0.000 2.392 51 D HA 0.328 4.968 4.640 -0.000 0.000 0.246 51 D C 1.287 177.560 176.300 -0.044 0.000 1.013 51 D CA -0.868 53.125 54.000 -0.012 0.000 0.993 51 D CB 0.843 41.629 40.800 -0.023 0.000 1.219 51 D HN 0.364 nan 8.370 nan 0.000 0.538 52 S N -0.543 115.122 115.700 -0.058 0.000 2.571 52 S HA -0.174 4.296 4.470 -0.000 0.000 0.245 52 S C 1.452 175.991 174.600 -0.102 0.000 0.976 52 S CA 1.011 59.171 58.200 -0.066 0.000 0.954 52 S CB -0.633 62.531 63.200 -0.059 0.000 0.756 52 S HN 0.462 nan 8.310 nan 0.000 0.535 53 S N -0.083 115.522 115.700 -0.158 0.000 2.556 53 S HA 0.434 4.904 4.470 -0.000 0.000 0.216 53 S C 1.434 175.857 174.600 -0.295 0.000 0.970 53 S CA 0.662 58.702 58.200 -0.266 0.000 0.912 53 S CB -0.641 62.314 63.200 -0.408 0.000 0.790 53 S HN 1.427 nan 8.310 nan 0.000 0.504 54 G N 0.601 109.310 108.800 -0.151 0.000 2.176 54 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 54 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 54 G C -0.061 174.864 174.900 0.042 0.000 0.979 54 G CA 0.285 45.350 45.100 -0.058 0.000 0.641 54 G HN 0.701 nan 8.290 nan 0.000 0.530 55 H N -0.866 118.213 119.070 0.014 0.000 2.615 55 H HA 0.523 5.079 4.556 -0.000 0.000 0.363 55 H C -0.079 175.265 175.328 0.026 0.000 1.148 55 H CA -0.051 56.009 56.048 0.021 0.000 1.401 55 H CB 2.266 32.035 29.762 0.012 0.000 1.461 55 H HN 0.309 nan 8.280 nan 0.000 0.588 56 V N 2.404 122.417 119.914 0.166 0.000 2.483 56 V HA 0.645 4.765 4.120 -0.000 0.000 0.297 56 V C -0.269 175.848 176.094 0.038 0.000 1.027 56 V CA -0.245 62.116 62.300 0.101 0.000 0.855 56 V CB 1.237 33.142 31.823 0.135 0.000 0.995 56 V HN 0.866 nan 8.190 nan 0.000 0.424 57 G N 4.741 113.552 108.800 0.019 0.000 2.473 57 G HA2 0.775 4.735 3.960 -0.000 0.000 0.321 57 G HA3 0.775 4.735 3.960 -0.000 0.000 0.321 57 G C -0.830 174.054 174.900 -0.028 0.000 1.200 57 G CA -0.141 44.948 45.100 -0.020 0.000 0.963 57 G HN 1.659 nan 8.290 nan 0.000 0.483 58 V N -1.629 118.255 119.914 -0.049 0.000 3.160 58 V HA 1.065 5.185 4.120 -0.000 0.000 0.310 58 V C -0.011 176.052 176.094 -0.052 0.000 1.181 58 V CA -0.394 61.870 62.300 -0.059 0.000 1.047 58 V CB 1.665 33.434 31.823 -0.090 0.000 1.068 58 V HN 1.663 nan 8.190 nan 0.000 0.441 59 G N 0.400 109.172 108.800 -0.047 0.000 2.720 59 G HA2 0.622 4.582 3.960 -0.000 0.000 0.295 59 G HA3 0.622 4.582 3.960 -0.000 0.000 0.295 59 G C -1.941 172.949 174.900 -0.017 0.000 1.437 59 G CA -0.397 44.684 45.100 -0.031 0.000 0.886 59 G HN 1.129 nan 8.290 nan 0.000 0.509 60 E N -0.064 120.149 120.200 0.022 0.000 2.234 60 E HA 0.654 5.004 4.350 -0.000 0.000 0.266 60 E C -0.511 176.138 176.600 0.082 0.000 0.877 60 E CA -0.806 55.624 56.400 0.051 0.000 0.758 60 E CB 2.265 32.030 29.700 0.109 0.000 1.170 60 E HN 0.712 nan 8.360 nan 0.000 0.415 61 V N 0.531 120.458 119.914 0.022 0.000 3.158 61 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 61 V C -2.748 173.272 176.094 -0.122 0.000 1.181 61 V CA -2.586 59.690 62.300 -0.040 0.000 1.054 61 V CB 1.287 33.078 31.823 -0.052 0.000 1.085 61 V HN 0.569 nan 8.190 nan 0.000 0.446 62 P HA 0.241 nan 4.420 nan 0.000 0.269 62 P C 0.237 177.469 177.300 -0.114 0.000 1.217 62 P CA 0.679 63.652 63.100 -0.212 0.000 0.783 62 P CB 0.164 31.648 31.700 -0.360 0.000 0.898 63 G N -0.159 108.632 108.800 -0.015 0.000 2.572 63 G HA2 0.523 4.483 3.960 -0.000 0.000 0.261 63 G HA3 0.523 4.483 3.960 -0.000 0.000 0.261 63 G C -0.120 174.791 174.900 0.018 0.000 1.197 63 G CA -0.041 45.069 45.100 0.018 0.000 0.870 63 G HN 0.787 nan 8.290 nan 0.000 0.548 64 G N -0.155 108.671 108.800 0.043 0.000 2.301 64 G HA2 0.161 4.121 3.960 -0.000 0.000 0.290 64 G HA3 0.161 4.121 3.960 -0.000 0.000 0.290 64 G C 0.168 175.095 174.900 0.044 0.000 1.669 64 G CA -0.335 44.796 45.100 0.052 0.000 0.945 64 G HN 0.402 nan 8.290 nan 0.000 0.710 65 E N 0.717 120.955 120.200 0.063 0.000 2.204 65 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 65 E C 2.502 179.109 176.600 0.012 0.000 0.989 65 E CA 1.394 57.824 56.400 0.050 0.000 0.824 65 E CB -0.140 29.595 29.700 0.059 0.000 0.756 65 E HN 0.718 nan 8.360 nan 0.000 0.477 66 G N 1.630 110.435 108.800 0.008 0.000 2.459 66 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 66 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 66 G C 1.746 176.615 174.900 -0.050 0.000 1.183 66 G CA 0.708 45.802 45.100 -0.011 0.000 0.776 66 G HN 0.192 nan 8.290 nan 0.000 0.552 67 I N -0.128 120.417 120.570 -0.042 0.000 2.163 67 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 67 I C 2.873 178.930 176.117 -0.099 0.000 1.081 67 I CA 1.012 62.269 61.300 -0.072 0.000 1.353 67 I CB -0.355 37.620 38.000 -0.042 0.000 1.054 67 I HN 0.087 nan 8.210 nan 0.000 0.407 68 R N 1.360 121.820 120.500 -0.066 0.000 2.119 68 R HA -0.266 4.074 4.340 -0.000 0.000 0.246 68 R C 2.612 178.870 176.300 -0.070 0.000 1.146 68 R CA 2.597 58.659 56.100 -0.064 0.000 0.962 68 R CB -0.272 30.008 30.300 -0.032 0.000 0.863 68 R HN 0.359 nan 8.270 nan 0.000 0.442 69 K N -0.523 119.837 120.400 -0.066 0.000 2.031 69 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 69 K C 2.044 178.557 176.600 -0.145 0.000 1.049 69 K CA 1.742 57.991 56.287 -0.063 0.000 0.939 69 K CB -1.341 31.140 32.500 -0.033 0.000 0.717 69 K HN 0.280 nan 8.250 nan 0.000 0.438 70 T N 1.576 115.977 114.554 -0.255 0.000 2.665 70 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 70 T C 2.020 176.397 174.700 -0.537 0.000 1.035 70 T CA 1.620 63.359 62.100 -0.603 0.000 1.151 70 T CB -0.361 68.158 68.868 -0.582 0.000 0.862 70 T HN 0.366 nan 8.240 nan 0.000 0.438 71 L N 0.591 121.646 121.223 -0.280 0.000 2.042 71 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 71 L C 2.730 179.555 176.870 -0.074 0.000 1.076 71 L CA 1.512 56.258 54.840 -0.158 0.000 0.749 71 L CB -0.625 41.374 42.059 -0.100 0.000 0.893 71 L HN 0.352 nan 8.230 nan 0.000 0.432 72 E N 0.223 120.390 120.200 -0.055 0.000 2.058 72 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 72 E C 1.499 178.143 176.600 0.072 0.000 0.997 72 E CA 1.437 57.841 56.400 0.007 0.000 0.801 72 E CB -0.222 29.483 29.700 0.009 0.000 0.746 72 E HN 0.558 nan 8.360 nan 0.000 0.450 73 D N 0.375 120.833 120.400 0.097 0.000 2.392 73 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 73 D C 1.207 177.770 176.300 0.439 0.000 1.003 73 D CA 0.610 54.772 54.000 0.271 0.000 0.917 73 D CB 0.001 41.027 40.800 0.377 0.000 0.890 73 D HN 0.140 nan 8.370 nan 0.000 0.532 74 A N 0.497 123.491 122.820 0.290 0.000 2.275 74 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 74 A C 2.037 179.694 177.584 0.122 0.000 1.201 74 A CA -0.048 52.162 52.037 0.288 0.000 0.843 74 A CB -0.144 18.999 19.000 0.239 0.000 0.873 74 A HN 0.004 nan 8.150 nan 0.000 0.492 75 R N 0.713 121.306 120.500 0.154 0.000 2.081 75 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 75 R C 1.874 178.242 176.300 0.113 0.000 1.131 75 R CA 2.404 58.572 56.100 0.112 0.000 0.960 75 R CB -0.719 29.652 30.300 0.119 0.000 0.856 75 R HN 0.853 nan 8.270 nan 0.000 0.436 76 H N -1.398 117.707 119.070 0.058 0.000 2.491 76 H HA 0.028 4.584 4.556 -0.000 0.000 0.290 76 H C 1.590 176.937 175.328 0.032 0.000 1.050 76 H CA 1.341 57.412 56.048 0.039 0.000 1.309 76 H CB -0.183 29.599 29.762 0.032 0.000 1.392 76 H HN 0.226 nan 8.280 nan 0.000 0.554 77 L N 0.157 121.123 121.223 -0.429 0.000 2.240 77 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 77 L C 2.003 178.805 176.870 -0.113 0.000 1.106 77 L CA 0.504 55.154 54.840 -0.317 0.000 0.793 77 L CB -0.085 41.783 42.059 -0.319 0.000 0.927 77 L HN 0.330 nan 8.230 nan 0.000 0.446 78 L N -0.729 120.461 121.223 -0.055 0.000 2.298 78 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 78 L C 0.989 177.859 176.870 0.001 0.000 1.084 78 L CA -0.131 54.701 54.840 -0.013 0.000 0.816 78 L CB 0.122 42.185 42.059 0.006 0.000 0.967 78 L HN 0.064 nan 8.230 nan 0.000 0.460 79 I N 2.864 123.440 120.570 0.011 0.000 2.668 79 I HA -0.098 4.072 4.170 -0.000 0.000 0.285 79 I C 0.350 176.474 176.117 0.010 0.000 1.168 79 I CA 0.775 62.085 61.300 0.017 0.000 1.424 79 I CB 0.076 38.094 38.000 0.030 0.000 1.377 79 I HN 0.512 nan 8.210 nan 0.000 0.560 80 N N 3.492 122.195 118.700 0.005 0.000 2.901 80 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 80 N C -0.163 175.346 175.510 -0.002 0.000 1.044 80 N CA 0.538 53.588 53.050 0.001 0.000 0.847 80 N CB -0.553 37.936 38.487 0.004 0.000 1.127 80 N HN 0.599 nan 8.380 nan 0.000 0.562 81 Q N 0.373 120.172 119.800 -0.002 0.000 2.245 81 Q HA 0.388 4.728 4.340 -0.000 0.000 0.256 81 Q C 0.194 176.194 176.000 0.001 0.000 0.942 81 Q CA -0.217 55.585 55.803 -0.001 0.000 0.896 81 Q CB 1.821 30.558 28.738 -0.001 0.000 1.272 81 Q HN 0.134 nan 8.270 nan 0.000 0.442 82 S N 1.440 117.143 115.700 0.004 0.000 2.533 82 S HA 0.101 4.571 4.470 -0.000 0.000 0.282 82 S C 1.501 176.119 174.600 0.030 0.000 1.304 82 S CA -0.383 57.820 58.200 0.005 0.000 1.063 82 S CB 0.065 63.273 63.200 0.013 0.000 0.881 82 S HN 0.584 nan 8.310 nan 0.000 0.493 83 I N 3.088 123.668 120.570 0.016 0.000 3.001 83 I HA 0.203 4.373 4.170 -0.000 0.000 0.268 83 I C 1.916 178.116 176.117 0.138 0.000 1.267 83 I CA 0.861 62.194 61.300 0.055 0.000 1.472 83 I CB -0.666 37.338 38.000 0.008 0.000 1.089 83 I HN 0.651 nan 8.210 nan 0.000 0.468 84 G N 1.222 110.096 108.800 0.123 0.000 2.534 84 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 84 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 84 G C 1.220 176.254 174.900 0.222 0.000 1.128 84 G CA 0.356 45.574 45.100 0.196 0.000 0.784 84 G HN 0.584 nan 8.290 nan 0.000 0.542 85 N N -0.111 118.673 118.700 0.139 0.000 2.295 85 N HA 0.038 4.778 4.740 -0.000 0.000 0.221 85 N C 1.711 177.236 175.510 0.026 0.000 1.129 85 N CA -0.315 52.764 53.050 0.048 0.000 0.836 85 N CB 0.048 38.547 38.487 0.020 0.000 1.040 85 N HN 0.478 nan 8.380 nan 0.000 0.494 86 Y N 0.120 120.421 120.300 0.001 0.000 2.132 86 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 86 Y C 2.084 177.983 175.900 -0.001 0.000 1.193 86 Y CA 1.289 59.389 58.100 0.000 0.000 1.157 86 Y CB -0.624 37.838 38.460 0.003 0.000 0.966 86 Y HN 0.113 nan 8.280 nan 0.000 0.511 87 Q N 0.565 119.973 119.800 -0.654 0.000 2.020 87 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 87 Q C 2.704 178.589 176.000 -0.192 0.000 0.982 87 Q CA 1.710 57.245 55.803 -0.446 0.000 0.838 87 Q CB -0.911 27.529 28.738 -0.497 0.000 0.899 87 Q HN 0.633 nan 8.270 nan 0.000 0.423 88 S N 0.566 116.169 115.700 -0.161 0.000 2.370 88 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 88 S C 2.109 176.674 174.600 -0.058 0.000 1.033 88 S CA 0.866 59.011 58.200 -0.091 0.000 1.011 88 S CB -0.226 62.929 63.200 -0.074 0.000 0.852 88 S HN 0.298 nan 8.310 nan 0.000 0.457 89 L N 0.628 121.828 121.223 -0.038 0.000 1.990 89 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 89 L C 2.532 179.400 176.870 -0.003 0.000 1.072 89 L CA 1.469 56.302 54.840 -0.012 0.000 0.755 89 L CB -0.745 41.327 42.059 0.021 0.000 0.889 89 L HN 0.336 nan 8.230 nan 0.000 0.432 90 L N -0.285 120.941 121.223 0.006 0.000 2.083 90 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 90 L C 2.355 179.228 176.870 0.005 0.000 1.083 90 L CA 1.105 55.959 54.840 0.022 0.000 0.752 90 L CB -0.646 41.434 42.059 0.035 0.000 0.899 90 L HN 0.307 nan 8.230 nan 0.000 0.433 91 N N 0.013 118.700 118.700 -0.022 0.000 2.223 91 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 91 N C 1.725 177.216 175.510 -0.032 0.000 1.016 91 N CA 1.104 54.136 53.050 -0.029 0.000 0.863 91 N CB -0.024 38.434 38.487 -0.049 0.000 0.983 91 N HN 0.390 nan 8.380 nan 0.000 0.429 92 K N -0.028 120.349 120.400 -0.038 0.000 2.116 92 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 92 K C 1.902 178.465 176.600 -0.062 0.000 1.052 92 K CA 0.416 56.666 56.287 -0.061 0.000 0.952 92 K CB 0.023 32.477 32.500 -0.076 0.000 0.729 92 K HN -0.089 nan 8.250 nan 0.000 0.446 93 V N 1.695 121.606 119.914 -0.005 0.000 2.407 93 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 93 V C 2.204 178.353 176.094 0.091 0.000 1.055 93 V CA 1.654 64.003 62.300 0.082 0.000 1.049 93 V CB -0.456 31.444 31.823 0.128 0.000 0.662 93 V HN 0.262 nan 8.190 nan 0.000 0.455 94 R N -0.153 120.372 120.500 0.042 0.000 2.075 94 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 94 R C 2.274 178.573 176.300 -0.002 0.000 1.126 94 R CA 1.972 58.093 56.100 0.035 0.000 0.963 94 R CB -0.446 29.863 30.300 0.016 0.000 0.858 94 R HN 0.650 nan 8.270 nan 0.000 0.435 95 N N -0.008 118.665 118.700 -0.044 0.000 2.080 95 N HA -0.156 4.584 4.740 -0.000 0.000 0.189 95 N C 1.804 177.235 175.510 -0.132 0.000 1.036 95 N CA 1.084 54.092 53.050 -0.071 0.000 0.846 95 N CB -0.028 38.415 38.487 -0.073 0.000 1.015 95 N HN 0.190 nan 8.380 nan 0.000 0.423 96 A N 0.740 123.415 122.820 -0.241 0.000 1.859 96 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 96 A C 1.334 178.552 177.584 -0.610 0.000 1.198 96 A CA 1.374 53.114 52.037 -0.494 0.000 0.629 96 A CB -1.129 17.400 19.000 -0.784 0.000 0.830 96 A HN 0.412 nan 8.150 nan 0.000 0.446 97 F N 0.305 120.258 119.950 0.005 0.000 2.716 97 F HA 0.441 4.968 4.527 0.000 0.000 0.301 97 F C 1.244 177.042 175.800 -0.002 0.000 1.210 97 F CA -0.193 57.809 58.000 0.005 0.000 1.422 97 F CB -1.051 37.951 39.000 0.004 0.000 1.073 97 F HN 0.284 nan 8.300 nan 0.000 0.525 112 L N -0.317 120.905 121.223 -0.003 0.000 2.575 112 L HA 0.792 5.132 4.340 -0.000 0.000 0.228 112 L C 2.962 179.772 176.870 -0.099 0.000 1.075 112 L CA 1.896 56.718 54.840 -0.030 0.000 0.867 112 L CB -1.652 40.391 42.059 -0.028 0.000 1.097 112 L HN 0.926 nan 8.230 nan 0.000 0.485 113 R N 0.576 121.022 120.500 -0.090 0.000 2.096 113 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 113 R C 2.153 178.294 176.300 -0.265 0.000 1.139 113 R CA 1.950 57.939 56.100 -0.185 0.000 0.952 113 R CB -1.432 28.870 30.300 0.003 0.000 0.854 113 R HN 0.750 nan 8.270 nan 0.000 0.436 114 I N 0.742 121.287 120.570 -0.042 0.000 2.151 114 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 114 I C 3.109 179.197 176.117 -0.049 0.000 1.080 114 I CA 1.695 62.999 61.300 0.007 0.000 1.339 114 I CB -0.381 37.620 38.000 0.002 0.000 1.039 114 I HN 0.512 nan 8.210 nan 0.000 0.409 115 A N -0.027 122.760 122.820 -0.056 0.000 1.865 115 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 115 A C 2.541 180.088 177.584 -0.063 0.000 1.191 115 A CA 2.201 54.229 52.037 -0.015 0.000 0.623 115 A CB -1.257 17.751 19.000 0.014 0.000 0.826 115 A HN 0.315 nan 8.150 nan 0.000 0.444 116 V N -0.074 119.728 119.914 -0.187 0.000 2.255 116 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 116 V C 2.426 178.415 176.094 -0.175 0.000 1.051 116 V CA 2.823 64.987 62.300 -0.227 0.000 1.018 116 V CB -0.930 30.676 31.823 -0.362 0.000 0.641 116 V HN 0.721 nan 8.190 nan 0.000 0.445 117 H N 0.729 119.724 119.070 -0.125 0.000 2.319 117 H HA -0.052 4.504 4.556 0.000 0.000 0.299 117 H C 2.417 177.698 175.328 -0.079 0.000 1.092 117 H CA 1.800 57.769 56.048 -0.131 0.000 1.302 117 H CB -1.062 28.598 29.762 -0.170 0.000 1.373 117 H HN 0.562 nan 8.280 nan 0.000 0.497 118 A N 0.753 123.607 122.820 0.056 0.000 1.917 118 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 118 A C 2.890 180.484 177.584 0.017 0.000 1.182 118 A CA 2.016 54.049 52.037 -0.007 0.000 0.633 118 A CB -0.972 17.971 19.000 -0.095 0.000 0.819 118 A HN 0.240 nan 8.150 nan 0.000 0.448 119 V N -0.373 119.559 119.914 0.031 0.000 2.407 119 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 119 V C 2.718 178.836 176.094 0.041 0.000 1.055 119 V CA 2.415 64.742 62.300 0.045 0.000 1.049 119 V CB -1.177 30.672 31.823 0.043 0.000 0.662 119 V HN 0.624 nan 8.190 nan 0.000 0.455 120 T N 0.359 114.936 114.554 0.039 0.000 2.788 120 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 120 T C 2.068 176.776 174.700 0.014 0.000 1.044 120 T CA 1.448 63.566 62.100 0.031 0.000 1.139 120 T CB -0.381 68.508 68.868 0.035 0.000 0.867 120 T HN 0.569 nan 8.240 nan 0.000 0.454 121 A N 0.943 123.775 122.820 0.021 0.000 1.908 121 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 121 A C 2.540 180.125 177.584 0.001 0.000 1.181 121 A CA 1.456 53.496 52.037 0.005 0.000 0.627 121 A CB -0.855 18.143 19.000 -0.003 0.000 0.818 121 A HN 0.386 nan 8.150 nan 0.000 0.445 122 V N -0.303 119.620 119.914 0.015 0.000 2.407 122 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 122 V C 2.434 178.546 176.094 0.030 0.000 1.041 122 V CA 1.851 64.165 62.300 0.023 0.000 1.040 122 V CB -0.674 31.173 31.823 0.039 0.000 0.671 122 V HN 0.750 nan 8.190 nan 0.000 0.455 123 E N 0.483 120.707 120.200 0.040 0.000 2.049 123 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 123 E C 2.432 179.038 176.600 0.010 0.000 1.007 123 E CA 1.926 58.358 56.400 0.052 0.000 0.809 123 E CB -0.241 29.493 29.700 0.057 0.000 0.749 123 E HN 0.505 nan 8.360 nan 0.000 0.450 124 S N -0.095 115.596 115.700 -0.015 0.000 2.359 124 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 124 S C 2.129 176.696 174.600 -0.055 0.000 1.038 124 S CA 1.909 60.081 58.200 -0.048 0.000 1.051 124 S CB -0.533 62.633 63.200 -0.057 0.000 0.944 124 S HN 0.458 nan 8.310 nan 0.000 0.433 125 A N 1.077 123.875 122.820 -0.037 0.000 1.948 125 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 125 A C 2.308 179.871 177.584 -0.034 0.000 1.177 125 A CA 1.646 53.662 52.037 -0.034 0.000 0.636 125 A CB -0.791 18.198 19.000 -0.020 0.000 0.815 125 A HN 0.611 nan 8.150 nan 0.000 0.449 126 L N -0.998 120.211 121.223 -0.023 0.000 2.109 126 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 126 L C 2.388 179.194 176.870 -0.107 0.000 1.086 126 L CA 0.704 55.528 54.840 -0.027 0.000 0.760 126 L CB -0.311 41.771 42.059 0.038 0.000 0.910 126 L HN 0.380 nan 8.230 nan 0.000 0.437 127 L N -0.751 120.389 121.223 -0.137 0.000 2.201 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 127 L C 2.134 178.895 176.870 -0.183 0.000 1.105 127 L CA 0.651 55.362 54.840 -0.215 0.000 0.775 127 L CB -0.485 41.457 42.059 -0.194 0.000 0.913 127 L HN 0.261 nan 8.230 nan 0.000 0.440 128 D N 0.668 120.983 120.400 -0.142 0.000 2.084 128 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 128 D C 2.302 178.540 176.300 -0.105 0.000 0.990 128 D CA 1.405 55.327 54.000 -0.130 0.000 0.826 128 D CB -0.024 40.719 40.800 -0.095 0.000 0.971 128 D HN 0.177 nan 8.370 nan 0.000 0.453 129 L N -0.149 121.035 121.223 -0.065 0.000 2.131 129 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 129 L C 2.430 179.303 176.870 0.006 0.000 1.092 129 L CA 0.276 55.108 54.840 -0.012 0.000 0.759 129 L CB -0.262 41.804 42.059 0.012 0.000 0.903 129 L HN 0.151 nan 8.230 nan 0.000 0.435 130 L N 0.119 121.307 121.223 -0.058 0.000 2.023 130 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 130 L C 2.479 179.326 176.870 -0.038 0.000 1.073 130 L CA 2.092 56.898 54.840 -0.055 0.000 0.745 130 L CB -1.229 40.685 42.059 -0.241 0.000 0.900 130 L HN 0.128 nan 8.230 nan 0.000 0.435 131 G N -1.725 107.010 108.800 -0.110 0.000 2.422 131 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 131 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 131 G C 1.482 176.328 174.900 -0.091 0.000 1.146 131 G CA 0.687 45.720 45.100 -0.111 0.000 0.769 131 G HN 0.491 nan 8.290 nan 0.000 0.547 132 Q N -0.853 118.881 119.800 -0.109 0.000 2.079 132 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 132 Q C 2.313 178.282 176.000 -0.051 0.000 0.974 132 Q CA 1.348 57.030 55.803 -0.202 0.000 0.840 132 Q CB -0.217 28.238 28.738 -0.473 0.000 0.898 132 Q HN 0.647 nan 8.270 nan 0.000 0.430 133 H N 0.783 119.835 119.070 -0.031 0.000 2.267 133 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 133 H C 1.610 176.956 175.328 0.029 0.000 1.080 133 H CA 1.684 57.779 56.048 0.079 0.000 1.278 133 H CB -0.248 29.553 29.762 0.066 0.000 1.365 133 H HN 0.119 nan 8.280 nan 0.000 0.489 134 L N 0.043 121.185 121.223 -0.135 0.000 2.554 134 L HA 0.012 4.352 4.340 -0.000 0.000 0.226 134 L C 0.385 177.183 176.870 -0.119 0.000 1.137 134 L CA 0.594 55.311 54.840 -0.206 0.000 0.863 134 L CB -0.101 41.873 42.059 -0.142 0.000 0.985 134 L HN 0.372 nan 8.230 nan 0.000 0.451 135 Q N 0.109 119.860 119.800 -0.081 0.000 2.451 135 Q HA -0.124 4.216 4.340 -0.000 0.000 0.292 135 Q C -0.864 175.103 176.000 -0.056 0.000 1.390 135 Q CA 0.544 56.310 55.803 -0.061 0.000 0.753 135 Q CB -1.916 26.792 28.738 -0.049 0.000 1.128 135 Q HN 0.407 nan 8.270 nan 0.000 0.402 136 V N -4.334 115.542 119.914 -0.063 0.000 3.049 136 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 136 V C -2.633 173.426 176.094 -0.059 0.000 1.148 136 V CA -2.380 59.890 62.300 -0.050 0.000 0.990 136 V CB 2.182 33.973 31.823 -0.052 0.000 1.039 136 V HN -0.082 nan 8.190 nan 0.000 0.430 137 P HA 0.278 nan 4.420 nan 0.000 0.274 137 P C 1.069 178.304 177.300 -0.108 0.000 1.237 137 P CA -0.070 63.026 63.100 -0.008 0.000 0.793 137 P CB 1.282 33.081 31.700 0.165 0.000 0.977 138 V N 1.500 121.183 119.914 -0.384 0.000 2.392 138 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 138 V C 2.548 178.567 176.094 -0.125 0.000 1.059 138 V CA 2.800 64.854 62.300 -0.411 0.000 1.051 138 V CB -1.727 29.663 31.823 -0.721 0.000 0.658 138 V HN 0.669 nan 8.190 nan 0.000 0.455 139 A N -0.072 122.838 122.820 0.151 0.000 1.978 139 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 139 A C 2.355 179.960 177.584 0.034 0.000 1.170 139 A CA 1.928 54.052 52.037 0.146 0.000 0.636 139 A CB -0.611 18.502 19.000 0.188 0.000 0.810 139 A HN 0.614 nan 8.150 nan 0.000 0.448 140 A N -0.824 122.003 122.820 0.012 0.000 2.121 140 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 140 A C 1.722 179.289 177.584 -0.028 0.000 1.154 140 A CA 1.153 53.183 52.037 -0.012 0.000 0.679 140 A CB -0.372 18.617 19.000 -0.018 0.000 0.795 140 A HN 0.481 nan 8.150 nan 0.000 0.458 141 L N -0.839 120.357 121.223 -0.045 0.000 2.693 141 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 141 L C -0.327 176.531 176.870 -0.020 0.000 1.127 141 L CA -0.156 54.653 54.840 -0.051 0.000 0.914 141 L CB 0.056 42.043 42.059 -0.120 0.000 1.193 141 L HN 0.167 nan 8.230 nan 0.000 0.502 142 L N -0.815 120.399 121.223 -0.015 0.000 2.334 142 L HA 0.686 5.026 4.340 -0.000 0.000 0.273 142 L C 1.315 178.175 176.870 -0.017 0.000 1.013 142 L CA -0.450 54.388 54.840 -0.003 0.000 0.816 142 L CB 1.394 43.449 42.059 -0.006 0.000 1.278 142 L HN 0.162 nan 8.230 nan 0.000 0.431 143 G N 2.039 110.830 108.800 -0.016 0.000 2.685 143 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.329 143 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.329 143 G C 0.439 175.319 174.900 -0.034 0.000 1.271 143 G CA 0.599 45.676 45.100 -0.039 0.000 1.003 143 G HN 0.759 nan 8.290 nan 0.000 0.549 144 E N 1.924 122.095 120.200 -0.049 0.000 2.499 144 E HA 0.449 4.799 4.350 -0.000 0.000 0.207 144 E C 0.923 177.502 176.600 -0.035 0.000 1.034 144 E CA 0.374 56.751 56.400 -0.039 0.000 1.098 144 E CB 0.069 29.742 29.700 -0.045 0.000 1.148 144 E HN 1.527 nan 8.360 nan 0.000 0.447 145 G N 1.812 110.593 108.800 -0.032 0.000 2.725 145 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 145 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 145 G C -0.342 174.540 174.900 -0.030 0.000 1.357 145 G CA -0.685 44.401 45.100 -0.024 0.000 0.866 145 G HN 0.348 nan 8.290 nan 0.000 0.548 146 Q N -0.085 119.704 119.800 -0.017 0.000 2.300 146 Q HA 0.280 4.620 4.340 -0.000 0.000 0.280 146 Q C 0.981 176.964 176.000 -0.028 0.000 1.033 146 Q CA 0.523 56.316 55.803 -0.016 0.000 0.903 146 Q CB 0.266 29.003 28.738 -0.002 0.000 1.195 146 Q HN 0.517 nan 8.270 nan 0.000 0.386 147 Q N 3.272 123.049 119.800 -0.038 0.000 2.189 147 Q HA 0.167 4.507 4.340 -0.000 0.000 0.223 147 Q C -0.355 175.625 176.000 -0.032 0.000 0.828 147 Q CA 0.280 56.059 55.803 -0.042 0.000 0.967 147 Q CB 1.083 29.783 28.738 -0.064 0.000 1.139 147 Q HN 0.695 nan 8.270 nan 0.000 0.497 148 R N -1.547 118.936 120.500 -0.028 0.000 2.716 148 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 148 R C -0.804 175.482 176.300 -0.023 0.000 1.028 148 R CA -0.612 55.475 56.100 -0.022 0.000 0.883 148 R CB 0.536 30.825 30.300 -0.018 0.000 1.250 148 R HN -0.322 nan 8.270 nan 0.000 0.465 149 D N -0.238 120.150 120.400 -0.020 0.000 2.338 149 D HA 0.220 4.860 4.640 -0.000 0.000 0.208 149 D C -0.055 176.227 176.300 -0.029 0.000 0.997 149 D CA 0.864 54.850 54.000 -0.023 0.000 0.880 149 D CB 1.120 41.910 40.800 -0.017 0.000 0.980 149 D HN 0.554 nan 8.370 nan 0.000 0.509 150 A N 0.432 123.238 122.820 -0.023 0.000 2.515 150 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 150 A C -1.043 176.534 177.584 -0.012 0.000 1.094 150 A CA -0.479 51.544 52.037 -0.022 0.000 0.718 150 A CB 2.136 21.127 19.000 -0.016 0.000 1.307 150 A HN -0.096 nan 8.150 nan 0.000 0.408 151 V N 1.084 120.993 119.914 -0.009 0.000 2.604 151 V HA 0.383 4.503 4.120 -0.000 0.000 0.305 151 V C -0.133 175.967 176.094 0.011 0.000 1.043 151 V CA -0.503 61.803 62.300 0.009 0.000 0.888 151 V CB 1.738 33.570 31.823 0.014 0.000 0.995 151 V HN 0.972 nan 8.190 nan 0.000 0.429 152 E N 4.243 124.452 120.200 0.014 0.000 2.259 152 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 152 E C -0.799 175.796 176.600 -0.009 0.000 1.027 152 E CA -0.246 56.158 56.400 0.007 0.000 0.838 152 E CB 1.224 30.924 29.700 -0.001 0.000 1.066 152 E HN 0.536 nan 8.360 nan 0.000 0.401 153 M N 3.260 122.873 119.600 0.021 0.000 2.662 153 M HA 0.417 4.897 4.480 -0.000 0.000 0.310 153 M C -0.811 175.412 176.300 -0.128 0.000 1.204 153 M CA -1.279 54.004 55.300 -0.028 0.000 0.891 153 M CB 1.305 33.929 32.600 0.040 0.000 1.732 153 M HN 0.326 nan 8.290 nan 0.000 0.467 154 L N -0.451 120.523 121.223 -0.415 0.000 2.313 154 L HA 1.001 5.341 4.340 -0.000 0.000 0.268 154 L C 0.048 176.145 176.870 -1.289 0.000 1.010 154 L CA -0.466 53.937 54.840 -0.728 0.000 0.814 154 L CB 0.774 42.508 42.059 -0.542 0.000 1.304 154 L HN 0.703 nan 8.230 nan 0.000 0.441 155 G N -0.048 107.871 108.800 -1.467 0.000 2.350 155 G HA2 0.311 4.271 3.960 -0.000 0.000 0.306 155 G HA3 0.311 4.271 3.960 -0.000 0.000 0.306 155 G C -1.134 173.546 174.900 -0.367 0.000 1.094 155 G CA -0.199 44.165 45.100 -1.227 0.000 0.953 155 G HN 0.536 nan 8.290 nan 0.000 0.420 156 Y N 4.553 124.667 120.300 -0.311 0.000 2.594 156 Y HA 0.266 4.816 4.550 -0.000 0.000 0.344 156 Y C 0.711 176.716 175.900 0.175 0.000 1.185 156 Y CA -1.186 56.858 58.100 -0.093 0.000 1.565 156 Y CB -0.243 38.172 38.460 -0.074 0.000 1.415 156 Y HN 0.274 nan 8.280 nan 0.000 0.488 157 L N 4.468 125.908 121.223 0.361 0.000 2.418 157 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 157 L C -0.609 176.240 176.870 -0.035 0.000 1.143 157 L CA -0.288 54.736 54.840 0.307 0.000 0.809 157 L CB 0.693 42.809 42.059 0.096 0.000 1.124 157 L HN 0.270 nan 8.230 nan 0.000 0.456 158 F N -0.761 119.212 119.950 0.037 0.000 2.643 158 F HA 0.435 4.962 4.527 -0.000 0.000 0.314 158 F C -0.451 175.227 175.800 -0.202 0.000 1.096 158 F CA -0.682 57.199 58.000 -0.198 0.000 0.953 158 F CB 1.366 40.109 39.000 -0.428 0.000 1.345 158 F HN 0.105 nan 8.300 nan 0.000 0.468 159 Y N 1.048 121.426 120.300 0.130 0.000 2.299 159 Y HA 0.552 5.102 4.550 0.000 0.000 0.326 159 Y C -0.105 175.804 175.900 0.015 0.000 1.164 159 Y CA -0.619 57.523 58.100 0.070 0.000 1.234 159 Y CB 1.013 39.491 38.460 0.030 0.000 1.219 159 Y HN 0.124 nan 8.280 nan 0.000 0.497 160 V N 3.345 123.364 119.914 0.174 0.000 2.448 160 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 160 V C 0.470 176.571 176.094 0.011 0.000 1.025 160 V CA -0.860 61.454 62.300 0.024 0.000 0.859 160 V CB 1.253 33.089 31.823 0.021 0.000 0.988 160 V HN 0.971 nan 8.190 nan 0.000 0.431 161 G N 1.823 110.582 108.800 -0.068 0.000 2.543 161 G HA2 0.340 4.300 3.960 -0.000 0.000 0.290 161 G HA3 0.340 4.300 3.960 -0.000 0.000 0.290 161 G C -0.725 174.108 174.900 -0.112 0.000 1.310 161 G CA -0.332 44.722 45.100 -0.077 0.000 1.025 161 G HN 0.624 nan 8.290 nan 0.000 0.502 162 D N -0.345 120.002 120.400 -0.088 0.000 2.393 162 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 162 D C 1.925 178.163 176.300 -0.104 0.000 1.192 162 D CA -0.472 53.481 54.000 -0.079 0.000 0.882 162 D CB 0.641 41.418 40.800 -0.037 0.000 1.038 162 D HN 0.460 nan 8.370 nan 0.000 0.499 163 R N 2.761 123.168 120.500 -0.154 0.000 2.241 163 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 163 R C 0.552 176.879 176.300 0.046 0.000 1.101 163 R CA 0.741 56.769 56.100 -0.121 0.000 0.995 163 R CB -0.118 30.118 30.300 -0.106 0.000 0.870 163 R HN 0.186 nan 8.270 nan 0.000 0.463 164 N N 1.301 120.010 118.700 0.015 0.000 2.463 164 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 164 N C 0.519 176.044 175.510 0.026 0.000 1.078 164 N CA 0.859 53.926 53.050 0.029 0.000 0.902 164 N CB 0.214 38.711 38.487 0.017 0.000 0.970 164 N HN 0.427 nan 8.380 nan 0.000 0.451 165 K N 0.402 120.812 120.400 0.017 0.000 2.458 165 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 165 K C 0.610 177.230 176.600 0.034 0.000 1.024 165 K CA 0.154 56.451 56.287 0.017 0.000 1.108 165 K CB 0.379 32.881 32.500 0.004 0.000 0.846 165 K HN 0.162 nan 8.250 nan 0.000 0.518 166 T N -2.659 111.933 114.554 0.064 0.000 2.932 166 T HA 0.301 4.651 4.350 -0.000 0.000 0.289 166 T C -0.304 174.447 174.700 0.085 0.000 1.039 166 T CA -0.902 61.255 62.100 0.094 0.000 1.024 166 T CB 1.865 70.852 68.868 0.197 0.000 1.090 166 T HN -0.164 nan 8.240 nan 0.000 0.496 167 D N 0.886 121.324 120.400 0.063 0.000 2.738 167 D HA 0.363 5.003 4.640 -0.000 0.000 0.246 167 D C 1.260 177.574 176.300 0.023 0.000 1.270 167 D CA -0.059 53.965 54.000 0.040 0.000 0.833 167 D CB -0.119 40.693 40.800 0.019 0.000 1.040 167 D HN 0.442 nan 8.370 nan 0.000 0.487 168 L N -0.276 120.977 121.223 0.050 0.000 2.209 168 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 168 L C 1.135 177.915 176.870 -0.151 0.000 1.094 168 L CA 0.472 55.272 54.840 -0.067 0.000 0.790 168 L CB 0.059 42.051 42.059 -0.110 0.000 0.932 168 L HN 0.321 nan 8.230 nan 0.000 0.447 169 G N -0.306 108.480 108.800 -0.023 0.000 2.470 169 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.286 169 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.286 169 G C -0.458 174.384 174.900 -0.096 0.000 1.115 169 G CA -0.495 44.589 45.100 -0.026 0.000 1.122 169 G HN 0.109 nan 8.290 nan 0.000 0.522 170 Y N -0.055 120.270 120.300 0.041 0.000 2.298 170 Y HA 0.531 5.080 4.550 -0.000 0.000 0.329 170 Y C 1.616 177.559 175.900 0.071 0.000 1.293 170 Y CA -0.181 57.953 58.100 0.057 0.000 1.388 170 Y CB 0.673 39.152 38.460 0.031 0.000 1.309 170 Y HN 0.650 nan 8.280 nan 0.000 0.544 171 R N 0.402 121.051 120.500 0.249 0.000 2.694 171 R HA 0.420 4.760 4.340 -0.000 0.000 0.268 171 R C -0.519 175.843 176.300 0.104 0.000 1.061 171 R CA -0.497 55.677 56.100 0.123 0.000 1.133 171 R CB 0.605 30.920 30.300 0.026 0.000 1.020 171 R HN 0.522 nan 8.270 nan 0.000 0.475 172 S N 0.965 116.717 115.700 0.086 0.000 2.519 172 S HA 0.206 4.676 4.470 -0.000 0.000 0.309 172 S C -0.848 173.802 174.600 0.084 0.000 1.100 172 S CA -0.906 57.361 58.200 0.112 0.000 1.059 172 S CB 1.389 64.699 63.200 0.182 0.000 1.008 172 S HN 0.761 nan 8.310 nan 0.000 0.478 173 E N 3.962 124.181 120.200 0.033 0.000 3.012 173 E HA 0.155 4.505 4.350 -0.000 0.000 0.228 173 E C 1.008 177.581 176.600 -0.044 0.000 1.184 173 E CA -0.511 55.865 56.400 -0.039 0.000 1.407 173 E CB -0.016 29.665 29.700 -0.032 0.000 1.438 173 E HN 0.791 nan 8.360 nan 0.000 0.435 174 H N -0.508 118.568 119.070 0.011 0.000 2.421 174 H HA -0.093 4.463 4.556 0.000 0.000 0.298 174 H C 1.088 176.425 175.328 0.016 0.000 1.087 174 H CA 1.431 57.486 56.048 0.011 0.000 1.330 174 H CB -0.146 29.620 29.762 0.007 0.000 1.388 174 H HN 0.372 nan 8.280 nan 0.000 0.526 175 E N 1.863 121.748 120.200 -0.525 0.000 2.424 175 E HA 0.561 4.911 4.350 -0.000 0.000 0.237 175 E C 0.500 177.024 176.600 -0.125 0.000 1.381 175 E CA 0.169 56.399 56.400 -0.283 0.000 1.587 175 E CB -0.840 28.633 29.700 -0.380 0.000 1.398 175 E HN 0.819 nan 8.360 nan 0.000 0.439 176 A N -0.370 122.411 122.820 -0.065 0.000 2.305 176 A HA 0.600 4.920 4.320 -0.000 0.000 0.322 176 A C 1.069 178.623 177.584 -0.051 0.000 1.187 176 A CA 0.230 52.251 52.037 -0.026 0.000 0.825 176 A CB 0.646 19.678 19.000 0.053 0.000 1.164 176 A HN 0.501 nan 8.150 nan 0.000 0.498 177 D N 0.829 121.173 120.400 -0.093 0.000 2.363 177 D HA 0.250 4.890 4.640 -0.000 0.000 0.226 177 D C 0.216 176.427 176.300 -0.149 0.000 1.020 177 D CA 0.806 54.739 54.000 -0.112 0.000 0.892 177 D CB -0.742 39.982 40.800 -0.127 0.000 0.900 177 D HN 0.904 nan 8.370 nan 0.000 0.531 178 N N -3.123 115.475 118.700 -0.169 0.000 2.504 178 N HA 0.285 5.025 4.740 -0.000 0.000 0.268 178 N C 0.124 175.601 175.510 -0.055 0.000 1.184 178 N CA -0.520 52.435 53.050 -0.158 0.000 0.875 178 N CB 1.902 40.209 38.487 -0.300 0.000 1.630 178 N HN -0.206 nan 8.380 nan 0.000 0.486 179 E N 1.056 121.258 120.200 0.004 0.000 2.077 179 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 179 E C 0.902 177.577 176.600 0.126 0.000 0.989 179 E CA 1.530 57.967 56.400 0.062 0.000 0.800 179 E CB -0.121 29.625 29.700 0.076 0.000 0.746 179 E HN 0.717 nan 8.360 nan 0.000 0.452 180 W N 0.107 121.432 121.300 0.042 0.000 2.315 180 W HA -0.293 4.367 4.660 -0.000 0.000 0.323 180 W C 1.311 177.984 176.519 0.257 0.000 1.233 180 W CA 1.381 58.803 57.345 0.128 0.000 1.267 180 W CB -0.661 28.875 29.460 0.127 0.000 1.160 180 W HN 0.088 nan 8.180 nan 0.000 0.474 181 F N 1.168 120.918 119.950 -0.334 0.000 2.287 181 F HA -0.186 4.342 4.527 0.001 0.000 0.301 181 F C 2.649 178.262 175.800 -0.311 0.000 1.069 181 F CA 1.568 59.349 58.000 -0.366 0.000 1.372 181 F CB -1.136 37.780 39.000 -0.140 0.000 1.056 181 F HN -0.015 nan 8.300 nan 0.000 0.523 182 R N -0.425 120.069 120.500 -0.010 0.000 2.052 182 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 182 R C 2.267 178.505 176.300 -0.103 0.000 1.145 182 R CA 0.885 56.967 56.100 -0.031 0.000 0.952 182 R CB -0.679 29.629 30.300 0.013 0.000 0.847 182 R HN 0.245 nan 8.270 nan 0.000 0.431 183 L N 0.789 121.922 121.223 -0.150 0.000 2.201 183 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 183 L C 2.715 179.436 176.870 -0.248 0.000 1.105 183 L CA 0.800 55.553 54.840 -0.145 0.000 0.775 183 L CB -0.310 41.704 42.059 -0.075 0.000 0.913 183 L HN 0.195 nan 8.230 nan 0.000 0.440 184 R N 0.673 120.838 120.500 -0.558 0.000 2.211 184 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 184 R C 0.853 177.079 176.300 -0.124 0.000 1.144 184 R CA 1.491 57.234 56.100 -0.594 0.000 0.992 184 R CB -0.114 29.526 30.300 -1.100 0.000 0.869 184 R HN 0.529 nan 8.270 nan 0.000 0.462 185 N N -0.332 118.294 118.700 -0.123 0.000 2.187 185 N HA 0.026 4.766 4.740 -0.000 0.000 0.212 185 N C -0.411 175.076 175.510 -0.039 0.000 1.152 185 N CA 0.277 53.298 53.050 -0.049 0.000 0.872 185 N CB 1.222 39.693 38.487 -0.027 0.000 1.025 185 N HN 0.126 nan 8.380 nan 0.000 0.514 186 K N 1.556 121.935 120.400 -0.035 0.000 2.206 186 K HA 0.211 4.531 4.320 -0.000 0.000 0.264 186 K C 0.111 176.711 176.600 0.001 0.000 0.967 186 K CA -0.717 55.560 56.287 -0.016 0.000 0.844 186 K CB 1.138 33.635 32.500 -0.006 0.000 1.099 186 K HN 0.213 nan 8.250 nan 0.000 0.441 187 E N 1.292 121.488 120.200 -0.007 0.000 2.765 187 E HA 0.171 4.521 4.350 -0.000 0.000 0.256 187 E C -0.487 176.141 176.600 0.047 0.000 0.935 187 E CA 0.513 56.917 56.400 0.006 0.000 0.954 187 E CB 0.299 29.995 29.700 -0.008 0.000 0.908 187 E HN 0.697 nan 8.360 nan 0.000 0.500 188 A N 6.120 128.993 122.820 0.088 0.000 2.457 188 A HA 0.389 4.709 4.320 -0.000 0.000 0.283 188 A C -0.166 177.565 177.584 0.245 0.000 1.166 188 A CA -0.649 51.475 52.037 0.145 0.000 0.740 188 A CB 0.598 19.690 19.000 0.155 0.000 1.181 188 A HN 0.709 nan 8.150 nan 0.000 0.446 189 L N 1.932 123.265 121.223 0.183 0.000 3.135 189 L HA 0.235 4.575 4.340 -0.000 0.000 0.279 189 L C 0.725 177.681 176.870 0.144 0.000 1.200 189 L CA 0.346 55.269 54.840 0.137 0.000 1.016 189 L CB 0.574 42.627 42.059 -0.008 0.000 1.391 189 L HN 0.800 nan 8.230 nan 0.000 0.588 190 T N -5.644 109.027 114.554 0.196 0.000 2.887 190 T HA 0.456 4.806 4.350 -0.000 0.000 0.292 190 T C -2.375 172.432 174.700 0.178 0.000 1.087 190 T CA -1.778 60.418 62.100 0.159 0.000 1.009 190 T CB 2.247 71.165 68.868 0.085 0.000 1.203 190 T HN -0.370 nan 8.240 nan 0.000 0.518 191 P HA -0.148 nan 4.420 nan 0.000 0.215 191 P C 1.597 178.933 177.300 0.061 0.000 1.157 191 P CA 1.394 64.551 63.100 0.095 0.000 0.874 191 P CB 0.026 31.769 31.700 0.072 0.000 0.790 192 E N -0.651 119.581 120.200 0.054 0.000 2.204 192 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 192 E C 2.038 178.669 176.600 0.051 0.000 0.989 192 E CA 1.019 57.441 56.400 0.038 0.000 0.824 192 E CB -1.116 28.601 29.700 0.028 0.000 0.756 192 E HN 0.117 nan 8.360 nan 0.000 0.477 193 S N 0.715 116.457 115.700 0.070 0.000 2.353 193 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 193 S C 2.142 176.790 174.600 0.081 0.000 1.035 193 S CA 1.338 59.587 58.200 0.083 0.000 1.025 193 S CB -0.221 63.046 63.200 0.112 0.000 0.902 193 S HN 0.218 nan 8.310 nan 0.000 0.440 194 V N 1.383 121.337 119.914 0.065 0.000 2.343 194 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 194 V C 2.387 178.488 176.094 0.011 0.000 1.051 194 V CA 1.768 64.078 62.300 0.017 0.000 1.036 194 V CB -0.735 31.055 31.823 -0.056 0.000 0.654 194 V HN 0.391 nan 8.190 nan 0.000 0.451 195 V N 0.316 120.242 119.914 0.021 0.000 2.343 195 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 195 V C 2.716 178.849 176.094 0.065 0.000 1.051 195 V CA 1.959 64.275 62.300 0.026 0.000 1.036 195 V CB -1.176 30.647 31.823 -0.000 0.000 0.654 195 V HN 0.561 nan 8.190 nan 0.000 0.451 196 A N -0.393 122.469 122.820 0.071 0.000 1.883 196 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 196 A C 2.269 179.950 177.584 0.161 0.000 1.186 196 A CA 1.979 54.077 52.037 0.102 0.000 0.624 196 A CB -0.598 18.453 19.000 0.086 0.000 0.822 196 A HN 0.474 nan 8.150 nan 0.000 0.444 197 L N -0.795 120.528 121.223 0.167 0.000 1.990 197 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 197 L C 3.132 180.170 176.870 0.280 0.000 1.072 197 L CA 1.393 56.406 54.840 0.287 0.000 0.755 197 L CB -0.514 41.699 42.059 0.256 0.000 0.889 197 L HN 0.474 nan 8.230 nan 0.000 0.432 198 A N -0.332 122.517 122.820 0.049 0.000 1.859 198 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 198 A C 2.046 179.675 177.584 0.075 0.000 1.198 198 A CA 2.182 54.073 52.037 -0.243 0.000 0.629 198 A CB -0.818 17.883 19.000 -0.498 0.000 0.830 198 A HN 0.517 nan 8.150 nan 0.000 0.446 199 E N -0.696 119.680 120.200 0.293 0.000 2.136 199 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 199 E C 2.201 179.010 176.600 0.349 0.000 1.019 199 E CA 1.353 57.997 56.400 0.407 0.000 0.819 199 E CB -0.312 29.534 29.700 0.244 0.000 0.739 199 E HN 0.658 nan 8.360 nan 0.000 0.458 200 A N 0.697 123.701 122.820 0.306 0.000 1.970 200 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 200 A C 2.254 179.961 177.584 0.205 0.000 1.170 200 A CA 1.255 53.484 52.037 0.320 0.000 0.645 200 A CB -0.236 19.060 19.000 0.494 0.000 0.816 200 A HN 0.288 nan 8.150 nan 0.000 0.447 201 A N -1.430 121.444 122.820 0.091 0.000 1.970 201 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 201 A C 2.035 179.692 177.584 0.121 0.000 1.170 201 A CA 1.375 53.360 52.037 -0.087 0.000 0.645 201 A CB -0.692 18.212 19.000 -0.159 0.000 0.816 201 A HN 0.667 nan 8.150 nan 0.000 0.447 202 Y N 1.355 121.748 120.300 0.156 0.000 2.089 202 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 202 Y C 1.954 177.848 175.900 -0.009 0.000 1.139 202 Y CA 1.972 60.146 58.100 0.123 0.000 1.123 202 Y CB -0.439 38.173 38.460 0.254 0.000 0.980 202 Y HN 0.362 nan 8.280 nan 0.000 0.493 203 D N -0.095 120.232 120.400 -0.121 0.000 2.133 203 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 203 D C 2.261 178.346 176.300 -0.359 0.000 0.997 203 D CA 1.783 55.639 54.000 -0.240 0.000 0.840 203 D CB -0.245 40.548 40.800 -0.011 0.000 0.947 203 D HN 0.413 nan 8.370 nan 0.000 0.452 204 R N -0.938 119.322 120.500 -0.401 0.000 2.140 204 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 204 R C 1.429 177.177 176.300 -0.921 0.000 1.059 204 R CA 0.839 56.532 56.100 -0.679 0.000 1.000 204 R CB 0.199 29.983 30.300 -0.859 0.000 0.910 204 R HN 0.191 nan 8.270 nan 0.000 0.455 205 Y N -1.624 118.384 120.300 -0.487 0.000 2.589 205 Y HA 0.374 4.925 4.550 0.001 0.000 0.271 205 Y C 1.166 176.605 175.900 -0.769 0.000 1.107 205 Y CA 0.240 57.923 58.100 -0.696 0.000 1.273 205 Y CB 0.804 38.563 38.460 -1.168 0.000 1.266 205 Y HN 0.225 nan 8.280 nan 0.000 0.504 206 G N 0.696 109.154 108.800 -0.571 0.000 2.212 206 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.255 206 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.255 206 G C -0.403 174.352 174.900 -0.243 0.000 1.062 206 G CA -0.519 44.288 45.100 -0.489 0.000 0.815 206 G HN 0.076 nan 8.290 nan 0.000 0.497 207 F N 0.071 119.996 119.950 -0.041 0.000 2.572 207 F HA 0.332 4.859 4.527 0.001 0.000 0.370 207 F C 1.721 177.282 175.800 -0.398 0.000 1.103 207 F CA 0.197 57.994 58.000 -0.338 0.000 1.286 207 F CB 0.844 39.364 39.000 -0.800 0.000 1.105 207 F HN 0.091 nan 8.300 nan 0.000 0.583 208 K N 1.360 121.674 120.400 -0.142 0.000 2.358 208 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 208 K C -0.671 175.761 176.600 -0.280 0.000 1.030 208 K CA 0.080 56.267 56.287 -0.167 0.000 1.097 208 K CB 0.446 32.914 32.500 -0.052 0.000 0.862 208 K HN 0.551 nan 8.250 nan 0.000 0.534 209 D N 0.137 120.250 120.400 -0.479 0.000 2.863 209 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 209 D C -1.172 174.661 176.300 -0.779 0.000 1.211 209 D CA -0.393 53.320 54.000 -0.478 0.000 0.888 209 D CB 1.629 42.223 40.800 -0.344 0.000 1.483 209 D HN -0.167 nan 8.370 nan 0.000 0.533 210 F N 1.337 121.110 119.950 -0.296 0.000 2.518 210 F HA 0.320 4.847 4.527 -0.000 0.000 0.323 210 F C 0.341 175.940 175.800 -0.335 0.000 1.129 210 F CA -0.879 56.920 58.000 -0.335 0.000 0.920 210 F CB 2.229 41.063 39.000 -0.276 0.000 1.160 210 F HN 0.009 nan 8.300 nan 0.000 0.440 211 K N 3.139 123.425 120.400 -0.189 0.000 2.221 211 K HA 0.733 5.053 4.320 -0.000 0.000 0.258 211 K C -1.793 174.723 176.600 -0.139 0.000 0.944 211 K CA -0.777 55.350 56.287 -0.267 0.000 0.823 211 K CB 1.519 33.715 32.500 -0.506 0.000 1.113 211 K HN 0.624 nan 8.250 nan 0.000 0.431 212 L N 3.977 125.109 121.223 -0.153 0.000 2.287 212 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 212 L C -0.975 175.763 176.870 -0.219 0.000 1.022 212 L CA -0.512 54.219 54.840 -0.182 0.000 0.814 212 L CB 1.052 43.002 42.059 -0.182 0.000 1.217 212 L HN 0.564 nan 8.230 nan 0.000 0.420 213 K N 3.992 124.148 120.400 -0.407 0.000 2.363 213 K HA 0.564 4.884 4.320 -0.000 0.000 0.289 213 K C 0.044 176.496 176.600 -0.247 0.000 1.063 213 K CA 0.439 56.435 56.287 -0.485 0.000 0.967 213 K CB 0.359 32.092 32.500 -1.279 0.000 0.987 213 K HN 0.771 nan 8.250 nan 0.000 0.473 214 G N 1.559 110.272 108.800 -0.145 0.000 2.971 214 G HA2 0.511 4.471 3.960 -0.000 0.000 0.235 214 G HA3 0.511 4.471 3.960 -0.000 0.000 0.235 214 G C 0.226 175.098 174.900 -0.047 0.000 1.351 214 G CA -0.607 44.472 45.100 -0.035 0.000 1.039 214 G HN 1.115 nan 8.290 nan 0.000 0.563 215 G N -2.410 106.376 108.800 -0.022 0.000 2.149 215 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.235 215 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.235 215 G C 0.581 175.508 174.900 0.045 0.000 1.018 215 G CA 0.605 45.691 45.100 -0.024 0.000 0.728 215 G HN 1.066 nan 8.290 nan 0.000 0.508 216 V N -0.420 119.541 119.914 0.078 0.000 2.721 216 V HA 0.390 4.510 4.120 -0.000 0.000 0.236 216 V C 2.018 178.085 176.094 -0.046 0.000 1.116 216 V CA 1.392 63.706 62.300 0.023 0.000 1.148 216 V CB -0.170 31.684 31.823 0.052 0.000 0.886 216 V HN 0.370 nan 8.190 nan 0.000 0.490 217 L N -0.452 120.721 121.223 -0.084 0.000 2.891 217 L HA 0.413 4.753 4.340 -0.000 0.000 0.216 217 L C 0.662 177.554 176.870 0.037 0.000 1.209 217 L CA -0.634 54.151 54.840 -0.092 0.000 0.957 217 L CB 0.073 42.022 42.059 -0.184 0.000 1.876 217 L HN 0.067 nan 8.230 nan 0.000 0.532 218 R N -0.062 120.453 120.500 0.024 0.000 2.442 218 R HA 0.058 4.398 4.340 -0.000 0.000 0.291 218 R C 1.104 177.459 176.300 0.093 0.000 1.069 218 R CA 0.495 56.622 56.100 0.045 0.000 1.022 218 R CB 0.992 31.295 30.300 0.005 0.000 0.976 218 R HN 0.787 nan 8.270 nan 0.000 0.443 219 G N 3.285 112.140 108.800 0.091 0.000 2.547 219 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.221 219 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.221 219 G C 0.886 175.794 174.900 0.014 0.000 1.140 219 G CA 1.051 46.184 45.100 0.055 0.000 0.760 219 G HN 0.652 nan 8.290 nan 0.000 0.583 220 E N 1.121 121.294 120.200 -0.045 0.000 2.070 220 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 220 E C 2.196 178.814 176.600 0.029 0.000 1.004 220 E CA 1.451 57.834 56.400 -0.027 0.000 0.805 220 E CB -0.273 29.404 29.700 -0.037 0.000 0.744 220 E HN 0.397 nan 8.360 nan 0.000 0.451 221 D N 0.475 120.905 120.400 0.050 0.000 2.144 221 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 221 D C 1.704 178.089 176.300 0.142 0.000 0.978 221 D CA 0.853 54.898 54.000 0.075 0.000 0.833 221 D CB -0.196 40.629 40.800 0.043 0.000 0.961 221 D HN 0.319 nan 8.370 nan 0.000 0.470 222 E N 0.163 120.476 120.200 0.187 0.000 2.110 222 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 222 E C 2.106 178.814 176.600 0.180 0.000 0.988 222 E CA 0.363 56.911 56.400 0.247 0.000 0.804 222 E CB 0.168 30.061 29.700 0.320 0.000 0.745 222 E HN 0.223 nan 8.360 nan 0.000 0.458 223 I N 0.760 121.420 120.570 0.150 0.000 2.353 223 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 223 I C 2.448 178.607 176.117 0.070 0.000 1.119 223 I CA 0.742 62.104 61.300 0.103 0.000 1.417 223 I CB -1.052 36.990 38.000 0.069 0.000 1.078 223 I HN 0.033 nan 8.210 nan 0.000 0.421 224 A N 1.183 124.046 122.820 0.071 0.000 1.908 224 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 224 A C 2.595 180.215 177.584 0.060 0.000 1.181 224 A CA 2.071 54.144 52.037 0.059 0.000 0.627 224 A CB -0.685 18.350 19.000 0.058 0.000 0.818 224 A HN 0.411 nan 8.150 nan 0.000 0.445 225 A N -0.033 122.836 122.820 0.082 0.000 1.858 225 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 225 A C 2.353 179.951 177.584 0.023 0.000 1.190 225 A CA 2.432 54.506 52.037 0.061 0.000 0.617 225 A CB -1.400 17.649 19.000 0.082 0.000 0.827 225 A HN 1.206 nan 8.150 nan 0.000 0.443 226 V N -2.386 117.540 119.914 0.021 0.000 2.594 226 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 226 V C 2.112 178.208 176.094 0.003 0.000 1.069 226 V CA 2.732 65.031 62.300 -0.002 0.000 1.082 226 V CB -1.848 29.968 31.823 -0.011 0.000 0.680 226 V HN 0.436 nan 8.190 nan 0.000 0.469 227 T N 1.260 115.822 114.554 0.014 0.000 2.708 227 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 227 T C 2.216 176.930 174.700 0.023 0.000 1.037 227 T CA 2.063 64.172 62.100 0.016 0.000 1.146 227 T CB -0.633 68.254 68.868 0.031 0.000 0.865 227 T HN 0.780 nan 8.240 nan 0.000 0.435 228 A N 1.090 123.923 122.820 0.021 0.000 1.940 228 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 228 A C 2.294 179.883 177.584 0.008 0.000 1.176 228 A CA 1.253 53.295 52.037 0.009 0.000 0.631 228 A CB -0.885 18.120 19.000 0.009 0.000 0.814 228 A HN 0.477 nan 8.150 nan 0.000 0.446 229 L N -0.897 120.345 121.223 0.032 0.000 2.093 229 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 229 L C 2.921 179.883 176.870 0.153 0.000 1.085 229 L CA 1.410 56.309 54.840 0.099 0.000 0.755 229 L CB -0.312 41.776 42.059 0.049 0.000 0.904 229 L HN 0.501 nan 8.230 nan 0.000 0.435 230 S N -0.183 115.565 115.700 0.079 0.000 2.355 230 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 230 S C 1.823 176.461 174.600 0.063 0.000 1.031 230 S CA 1.420 59.667 58.200 0.078 0.000 0.993 230 S CB -0.073 63.148 63.200 0.036 0.000 0.859 230 S HN 0.451 nan 8.310 nan 0.000 0.453 231 E N 0.196 120.412 120.200 0.027 0.000 2.153 231 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 231 E C 2.273 178.823 176.600 -0.083 0.000 0.988 231 E CA 0.984 57.379 56.400 -0.009 0.000 0.811 231 E CB -0.091 29.602 29.700 -0.011 0.000 0.746 231 E HN 0.275 nan 8.360 nan 0.000 0.466 232 R N 0.560 120.972 120.500 -0.147 0.000 2.062 232 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 232 R C 0.059 176.007 176.300 -0.585 0.000 1.128 232 R CA 1.197 57.038 56.100 -0.431 0.000 0.960 232 R CB -0.021 29.915 30.300 -0.607 0.000 0.855 232 R HN 0.013 nan 8.270 nan 0.000 0.432 233 F N 0.846 120.775 119.950 -0.035 0.000 2.449 233 F HA 0.414 4.941 4.527 -0.000 0.000 0.344 233 F C -1.759 174.040 175.800 -0.002 0.000 1.180 233 F CA -2.437 55.547 58.000 -0.027 0.000 1.209 233 F CB 1.872 40.890 39.000 0.030 0.000 1.440 233 F HN 0.028 nan 8.300 nan 0.000 0.526 234 P HA -0.095 nan 4.420 nan 0.000 0.228 234 P C 0.452 177.802 177.300 0.083 0.000 1.151 234 P CA 1.218 64.369 63.100 0.085 0.000 0.770 234 P CB 0.305 32.032 31.700 0.045 0.000 0.786 235 D N -1.321 119.136 120.400 0.096 0.000 2.360 235 D HA 0.172 4.812 4.640 -0.000 0.000 0.210 235 D C 0.947 177.281 176.300 0.057 0.000 1.047 235 D CA 0.085 54.125 54.000 0.066 0.000 0.854 235 D CB -0.113 40.722 40.800 0.058 0.000 0.936 235 D HN 0.077 nan 8.370 nan 0.000 0.514 236 A N 0.432 123.304 122.820 0.086 0.000 2.287 236 A HA 0.620 4.940 4.320 -0.000 0.000 0.273 236 A C 0.031 177.621 177.584 0.009 0.000 1.091 236 A CA -0.430 51.627 52.037 0.034 0.000 0.817 236 A CB 0.531 19.577 19.000 0.077 0.000 1.069 236 A HN -0.021 nan 8.150 nan 0.000 0.492 237 R N 0.527 120.991 120.500 -0.059 0.000 2.255 237 R HA 0.472 4.811 4.340 -0.000 0.000 0.326 237 R C -0.897 175.332 176.300 -0.118 0.000 0.986 237 R CA -0.232 55.817 56.100 -0.084 0.000 0.847 237 R CB 1.022 31.260 30.300 -0.104 0.000 1.111 237 R HN 0.508 nan 8.270 nan 0.000 0.452 238 I N 2.931 123.441 120.570 -0.100 0.000 2.377 238 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 238 I C 0.506 176.479 176.117 -0.240 0.000 0.987 238 I CA -0.403 60.832 61.300 -0.109 0.000 1.185 238 I CB 1.374 39.360 38.000 -0.023 0.000 1.341 238 I HN 0.688 nan 8.210 nan 0.000 0.455 239 T N 3.969 118.336 114.554 -0.312 0.000 2.896 239 T HA 0.752 5.102 4.350 -0.000 0.000 0.297 239 T C -1.043 173.498 174.700 -0.264 0.000 1.108 239 T CA -0.785 61.054 62.100 -0.435 0.000 1.004 239 T CB 2.392 70.693 68.868 -0.945 0.000 1.159 239 T HN 0.303 nan 8.240 nan 0.000 0.499 240 L N 1.574 122.680 121.223 -0.195 0.000 2.386 240 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 240 L C -1.585 175.198 176.870 -0.145 0.000 0.993 240 L CA -0.375 54.384 54.840 -0.135 0.000 0.819 240 L CB 1.978 44.000 42.059 -0.062 0.000 1.294 240 L HN 0.923 nan 8.230 nan 0.000 0.414 241 D N 5.703 126.008 120.400 -0.158 0.000 2.464 241 D HA 0.488 5.128 4.640 -0.000 0.000 0.243 241 D C -2.266 173.880 176.300 -0.258 0.000 1.104 241 D CA -2.077 51.824 54.000 -0.166 0.000 0.883 241 D CB 2.013 42.776 40.800 -0.063 0.000 1.050 241 D HN 0.286 nan 8.370 nan 0.000 0.524 242 P HA 0.058 nan 4.420 nan 0.000 0.245 242 P C -0.087 176.965 177.300 -0.413 0.000 1.212 242 P CA 0.068 62.798 63.100 -0.616 0.000 0.774 242 P CB 0.046 30.939 31.700 -1.345 0.000 0.999 243 N N -0.317 118.218 118.700 -0.274 0.000 2.725 243 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 243 N C 0.855 176.259 175.510 -0.176 0.000 1.103 243 N CA 1.397 54.345 53.050 -0.170 0.000 0.707 243 N CB -1.725 36.700 38.487 -0.102 0.000 1.043 243 N HN 0.319 nan 8.380 nan 0.000 0.553 244 G N -2.066 106.590 108.800 -0.240 0.000 2.143 244 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 244 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 244 G C 1.055 175.855 174.900 -0.166 0.000 0.991 244 G CA 1.089 46.075 45.100 -0.191 0.000 0.689 244 G HN 1.159 nan 8.290 nan 0.000 0.522 245 A N -1.179 121.486 122.820 -0.258 0.000 2.119 245 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 245 A C 1.151 178.775 177.584 0.067 0.000 1.153 245 A CA 1.063 53.026 52.037 -0.123 0.000 0.692 245 A CB -0.142 18.781 19.000 -0.128 0.000 0.799 245 A HN 0.581 nan 8.150 nan 0.000 0.458 246 W N 0.180 121.459 121.300 -0.034 0.000 2.497 246 W HA 0.546 5.205 4.660 -0.000 0.000 0.359 246 W C 0.673 177.181 176.519 -0.019 0.000 1.131 246 W CA -1.018 56.312 57.345 -0.024 0.000 1.280 246 W CB 0.236 29.680 29.460 -0.027 0.000 1.319 246 W HN 0.211 nan 8.180 nan 0.000 0.626 247 S N 0.438 116.296 115.700 0.263 0.000 2.645 247 S HA 0.183 4.653 4.470 -0.000 0.000 0.266 247 S C 0.791 175.487 174.600 0.159 0.000 1.258 247 S CA -0.582 57.708 58.200 0.150 0.000 0.990 247 S CB 0.963 64.218 63.200 0.091 0.000 0.967 247 S HN 0.435 nan 8.310 nan 0.000 0.556 248 L N 1.363 122.656 121.223 0.117 0.000 2.017 248 L HA 0.026 4.365 4.340 -0.000 0.000 0.208 248 L C 2.839 179.787 176.870 0.129 0.000 1.073 248 L CA 2.724 57.645 54.840 0.136 0.000 0.745 248 L CB -1.546 40.568 42.059 0.091 0.000 0.894 248 L HN 0.940 nan 8.230 nan 0.000 0.432 249 K N -0.367 120.076 120.400 0.072 0.000 2.057 249 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 249 K C 2.140 178.751 176.600 0.017 0.000 1.049 249 K CA 1.881 58.191 56.287 0.039 0.000 0.931 249 K CB -1.023 31.487 32.500 0.017 0.000 0.714 249 K HN 0.702 nan 8.250 nan 0.000 0.440 250 E N -0.680 119.521 120.200 0.003 0.000 2.051 250 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 250 E C 2.414 178.933 176.600 -0.136 0.000 0.979 250 E CA 0.740 57.078 56.400 -0.103 0.000 0.803 250 E CB -0.133 29.473 29.700 -0.156 0.000 0.761 250 E HN 0.519 nan 8.360 nan 0.000 0.451 251 A N 0.605 123.475 122.820 0.083 0.000 1.917 251 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 251 A C 2.387 180.169 177.584 0.331 0.000 1.182 251 A CA 1.571 53.796 52.037 0.314 0.000 0.633 251 A CB -0.783 18.489 19.000 0.453 0.000 0.819 251 A HN 0.229 nan 8.150 nan 0.000 0.448 252 V N -0.329 119.758 119.914 0.289 0.000 2.358 252 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 252 V C 3.056 179.190 176.094 0.067 0.000 1.047 252 V CA 1.808 64.224 62.300 0.193 0.000 1.035 252 V CB -1.176 30.715 31.823 0.113 0.000 0.658 252 V HN 0.644 nan 8.190 nan 0.000 0.452 253 A N 0.056 122.881 122.820 0.008 0.000 1.892 253 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 253 A C 2.170 179.722 177.584 -0.053 0.000 1.188 253 A CA 2.172 54.186 52.037 -0.037 0.000 0.631 253 A CB -0.577 18.378 19.000 -0.074 0.000 0.822 253 A HN 0.528 nan 8.150 nan 0.000 0.447 254 L N -1.185 119.969 121.223 -0.117 0.000 2.109 254 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 254 L C 2.327 179.194 176.870 -0.004 0.000 1.086 254 L CA 1.026 55.782 54.840 -0.140 0.000 0.760 254 L CB -0.480 41.325 42.059 -0.423 0.000 0.910 254 L HN 0.490 nan 8.230 nan 0.000 0.437 255 C N -1.255 118.105 119.300 0.100 0.000 2.634 255 C HA 0.106 4.566 4.460 -0.000 0.000 0.268 255 C C 2.657 177.680 174.990 0.055 0.000 1.322 255 C CA -0.539 58.571 59.018 0.153 0.000 1.737 255 C CB -0.297 27.672 27.740 0.383 0.000 1.976 255 C HN 0.468 nan 8.230 nan 0.000 0.547 256 R N 2.632 123.160 120.500 0.046 0.000 2.189 256 R HA -0.200 4.140 4.340 -0.000 0.000 0.252 256 R C 0.639 177.023 176.300 0.141 0.000 1.134 256 R CA 2.126 58.253 56.100 0.046 0.000 0.954 256 R CB -0.729 29.592 30.300 0.034 0.000 0.890 256 R HN 0.457 nan 8.270 nan 0.000 0.443 257 D N -0.581 119.909 120.400 0.150 0.000 2.957 257 D HA 0.112 4.752 4.640 -0.000 0.000 0.352 257 D C -0.453 176.034 176.300 0.312 0.000 1.352 257 D CA -0.052 54.099 54.000 0.251 0.000 0.831 257 D CB 0.729 41.617 40.800 0.147 0.000 1.147 257 D HN 0.155 nan 8.370 nan 0.000 0.467 258 Q N -0.679 119.250 119.800 0.215 0.000 2.165 258 Q HA 0.121 4.461 4.340 -0.000 0.000 0.245 258 Q C 0.703 176.667 176.000 -0.060 0.000 0.841 258 Q CA -0.075 55.748 55.803 0.032 0.000 1.078 258 Q CB 0.158 28.877 28.738 -0.032 0.000 1.169 258 Q HN 0.270 nan 8.270 nan 0.000 0.475 259 H N -2.019 117.092 119.070 0.068 0.000 2.456 259 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 259 H C 1.261 176.615 175.328 0.043 0.000 1.079 259 H CA 1.915 58.001 56.048 0.064 0.000 1.322 259 H CB -0.082 29.738 29.762 0.096 0.000 1.388 259 H HN 0.582 nan 8.280 nan 0.000 0.538 260 H N -1.686 117.477 119.070 0.154 0.000 2.551 260 H HA 0.160 4.716 4.556 -0.000 0.000 0.266 260 H C 1.361 176.729 175.328 0.066 0.000 0.977 260 H CA 0.768 56.871 56.048 0.091 0.000 1.163 260 H CB 0.043 29.846 29.762 0.068 0.000 1.381 260 H HN 0.158 nan 8.280 nan 0.000 0.581 261 V N 0.261 119.888 119.914 -0.479 0.000 2.806 261 V HA 0.137 4.257 4.120 -0.000 0.000 0.239 261 V C 0.715 176.725 176.094 -0.140 0.000 1.113 261 V CA 0.190 62.315 62.300 -0.291 0.000 1.137 261 V CB 0.181 31.793 31.823 -0.351 0.000 0.865 261 V HN 0.187 nan 8.190 nan 0.000 0.482 262 L N 0.345 121.490 121.223 -0.130 0.000 2.282 262 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 262 L C 1.329 178.164 176.870 -0.058 0.000 1.033 262 L CA -0.047 54.737 54.840 -0.093 0.000 0.807 262 L CB 1.469 43.487 42.059 -0.068 0.000 1.209 262 L HN 0.137 nan 8.230 nan 0.000 0.423 263 A N 3.995 126.758 122.820 -0.095 0.000 1.898 263 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 263 A C 0.316 177.942 177.584 0.070 0.000 1.181 263 A CA 1.534 53.544 52.037 -0.045 0.000 0.620 263 A CB -0.163 18.748 19.000 -0.149 0.000 0.819 263 A HN 0.752 nan 8.150 nan 0.000 0.442 264 Y N -5.167 115.113 120.300 -0.033 0.000 2.677 264 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 264 Y C -0.810 175.074 175.900 -0.026 0.000 1.196 264 Y CA -1.706 56.380 58.100 -0.024 0.000 1.059 264 Y CB 0.484 38.926 38.460 -0.031 0.000 1.315 264 Y HN 0.282 nan 8.280 nan 0.000 0.455 265 A N 1.714 124.712 122.820 0.297 0.000 2.287 265 A HA 0.574 4.894 4.320 -0.000 0.000 0.317 265 A C -0.886 176.762 177.584 0.107 0.000 1.220 265 A CA -0.668 51.461 52.037 0.153 0.000 0.835 265 A CB 0.869 19.942 19.000 0.121 0.000 1.180 265 A HN 0.758 nan 8.150 nan 0.000 0.500 266 E N 2.616 122.850 120.200 0.056 0.000 2.200 266 E HA 0.242 4.592 4.350 -0.000 0.000 0.283 266 E C -0.733 175.766 176.600 -0.168 0.000 1.015 266 E CA -0.464 55.920 56.400 -0.027 0.000 0.819 266 E CB 0.369 30.083 29.700 0.024 0.000 1.081 266 E HN 0.647 nan 8.360 nan 0.000 0.397 267 D N 5.144 125.428 120.400 -0.193 0.000 2.829 267 D HA -0.158 4.482 4.640 -0.000 0.000 0.219 267 D C -1.841 174.248 176.300 -0.352 0.000 1.239 267 D CA 0.150 54.006 54.000 -0.239 0.000 0.685 267 D CB -0.380 40.307 40.800 -0.188 0.000 0.950 267 D HN 0.470 nan 8.370 nan 0.000 0.398 268 P HA -0.048 nan 4.420 nan 0.000 0.222 268 P C 0.820 177.925 177.300 -0.326 0.000 1.153 268 P CA 0.816 63.593 63.100 -0.539 0.000 0.798 268 P CB 0.222 31.512 31.700 -0.683 0.000 0.796 269 C N -4.201 114.938 119.300 -0.267 0.000 3.340 269 C HA 0.948 5.408 4.460 -0.000 0.000 0.333 269 C C 0.335 175.276 174.990 -0.083 0.000 1.464 269 C CA -0.299 58.660 59.018 -0.098 0.000 1.337 269 C CB 1.587 29.328 27.740 0.001 0.000 1.740 269 C HN 0.321 nan 8.230 nan 0.000 0.450 270 G N -0.545 108.242 108.800 -0.022 0.000 2.871 270 G HA2 0.805 4.765 3.960 -0.000 0.000 0.282 270 G HA3 0.805 4.765 3.960 -0.000 0.000 0.282 270 G C -0.551 174.366 174.900 0.028 0.000 1.212 270 G CA -0.094 45.000 45.100 -0.010 0.000 0.812 270 G HN 1.867 nan 8.290 nan 0.000 0.547 271 A N -0.450 122.390 122.820 0.033 0.000 2.520 271 A HA 0.585 4.905 4.320 -0.000 0.000 0.245 271 A C 0.085 177.713 177.584 0.072 0.000 1.072 271 A CA 0.736 52.809 52.037 0.060 0.000 0.761 271 A CB -0.076 18.951 19.000 0.045 0.000 1.004 271 A HN 0.544 nan 8.150 nan 0.000 0.499 272 E N 0.984 121.251 120.200 0.112 0.000 2.392 272 E HA 0.252 4.602 4.350 -0.000 0.000 0.279 272 E C -0.686 176.024 176.600 0.185 0.000 0.964 272 E CA -1.089 55.380 56.400 0.116 0.000 0.777 272 E CB 1.169 30.929 29.700 0.100 0.000 1.249 272 E HN 0.698 nan 8.360 nan 0.000 0.449 273 N N 0.951 119.738 118.700 0.146 0.000 2.708 273 N HA -0.290 4.450 4.740 -0.000 0.000 0.251 273 N C 0.625 176.236 175.510 0.168 0.000 1.017 273 N CA 1.601 54.754 53.050 0.171 0.000 0.742 273 N CB -0.979 37.624 38.487 0.193 0.000 0.943 273 N HN 0.979 nan 8.380 nan 0.000 0.539 274 G N -2.263 106.576 108.800 0.065 0.000 2.241 274 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 274 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 274 G C -0.113 174.677 174.900 -0.183 0.000 0.998 274 G CA 0.327 45.370 45.100 -0.096 0.000 0.621 274 G HN 0.425 nan 8.290 nan 0.000 0.519 275 Y N 2.398 122.704 120.300 0.011 0.000 2.301 275 Y HA 0.562 5.112 4.550 -0.000 0.000 0.325 275 Y C 1.308 177.212 175.900 0.007 0.000 1.203 275 Y CA -0.210 57.897 58.100 0.011 0.000 1.255 275 Y CB 1.257 39.730 38.460 0.021 0.000 1.232 275 Y HN 0.376 nan 8.280 nan 0.000 0.501 276 S N 0.286 116.067 115.700 0.135 0.000 2.608 276 S HA 0.239 4.709 4.470 -0.000 0.000 0.261 276 S C 1.449 176.104 174.600 0.091 0.000 1.314 276 S CA -0.344 57.901 58.200 0.076 0.000 0.992 276 S CB 0.947 64.162 63.200 0.025 0.000 0.935 276 S HN 0.946 nan 8.310 nan 0.000 0.564 277 G N 0.272 109.106 108.800 0.056 0.000 2.448 277 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 277 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 277 G C 1.536 176.468 174.900 0.053 0.000 1.127 277 G CA 0.283 45.410 45.100 0.044 0.000 0.766 277 G HN 0.753 nan 8.290 nan 0.000 0.552 278 R N 0.110 120.648 120.500 0.065 0.000 2.073 278 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 278 R C 2.531 178.886 176.300 0.092 0.000 1.120 278 R CA 1.302 57.449 56.100 0.080 0.000 0.967 278 R CB -0.156 30.202 30.300 0.098 0.000 0.862 278 R HN 0.437 nan 8.270 nan 0.000 0.436 279 E N -0.106 120.158 120.200 0.107 0.000 2.072 279 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 279 E C 1.952 178.604 176.600 0.087 0.000 0.985 279 E CA 1.177 57.652 56.400 0.125 0.000 0.801 279 E CB 0.085 29.912 29.700 0.212 0.000 0.750 279 E HN 0.062 nan 8.360 nan 0.000 0.452 280 V N 1.242 121.205 119.914 0.081 0.000 2.427 280 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 280 V C 2.208 178.355 176.094 0.088 0.000 1.051 280 V CA 1.234 63.561 62.300 0.045 0.000 1.048 280 V CB -0.266 31.587 31.823 0.049 0.000 0.666 280 V HN 0.350 nan 8.190 nan 0.000 0.456 281 M N -0.414 119.239 119.600 0.089 0.000 2.229 281 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 281 M C 2.398 178.799 176.300 0.168 0.000 1.063 281 M CA 1.843 57.220 55.300 0.128 0.000 1.114 281 M CB -1.007 31.633 32.600 0.067 0.000 1.387 281 M HN 0.423 nan 8.290 nan 0.000 0.420 282 A N 0.638 123.525 122.820 0.112 0.000 1.933 282 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 282 A C 1.971 179.604 177.584 0.082 0.000 1.175 282 A CA 1.657 53.750 52.037 0.094 0.000 0.628 282 A CB -0.614 18.430 19.000 0.074 0.000 0.814 282 A HN 0.592 nan 8.150 nan 0.000 0.444 283 E N -1.361 118.883 120.200 0.074 0.000 2.106 283 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 283 E C 1.752 178.393 176.600 0.068 0.000 0.984 283 E CA 1.166 57.592 56.400 0.042 0.000 0.806 283 E CB -0.301 29.397 29.700 -0.003 0.000 0.750 283 E HN 0.737 nan 8.360 nan 0.000 0.458 284 F N 2.282 122.237 119.950 0.008 0.000 2.102 284 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 284 F C 2.436 178.251 175.800 0.026 0.000 1.105 284 F CA 1.542 59.556 58.000 0.023 0.000 1.239 284 F CB -0.034 38.988 39.000 0.037 0.000 0.991 284 F HN -0.228 nan 8.300 nan 0.000 0.474 285 R N 0.336 120.868 120.500 0.055 0.000 2.082 285 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 285 R C 2.630 178.867 176.300 -0.105 0.000 1.136 285 R CA 2.040 58.134 56.100 -0.011 0.000 0.935 285 R CB -0.493 29.873 30.300 0.109 0.000 0.842 285 R HN 0.304 nan 8.270 nan 0.000 0.430 286 R N -0.346 120.124 120.500 -0.049 0.000 2.081 286 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 286 R C 2.388 178.638 176.300 -0.083 0.000 1.131 286 R CA 1.954 58.026 56.100 -0.046 0.000 0.960 286 R CB -0.344 29.947 30.300 -0.016 0.000 0.856 286 R HN 0.173 nan 8.270 nan 0.000 0.436 287 S N -0.967 114.656 115.700 -0.128 0.000 2.371 287 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 287 S C 1.844 176.339 174.600 -0.174 0.000 1.029 287 S CA 1.723 59.843 58.200 -0.133 0.000 0.978 287 S CB -0.179 62.954 63.200 -0.111 0.000 0.833 287 S HN 0.701 nan 8.310 nan 0.000 0.466 288 T N -2.908 111.444 114.554 -0.336 0.000 3.044 288 T HA 0.361 4.711 4.350 -0.000 0.000 0.255 288 T C 1.705 176.366 174.700 -0.064 0.000 1.073 288 T CA 1.085 63.014 62.100 -0.286 0.000 1.125 288 T CB -0.449 68.034 68.868 -0.642 0.000 0.908 288 T HN 0.911 nan 8.240 nan 0.000 0.480 289 G N 1.310 110.062 108.800 -0.080 0.000 2.162 289 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 289 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 289 G C -0.051 174.907 174.900 0.096 0.000 0.976 289 G CA 0.303 45.444 45.100 0.069 0.000 0.655 289 G HN 0.631 nan 8.290 nan 0.000 0.533 290 L N 0.544 121.714 121.223 -0.089 0.000 2.399 290 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 290 L C 1.242 178.141 176.870 0.048 0.000 1.114 290 L CA -1.068 53.718 54.840 -0.091 0.000 0.804 290 L CB 0.632 42.624 42.059 -0.112 0.000 1.146 290 L HN 0.082 nan 8.230 nan 0.000 0.451 291 R N 1.335 121.888 120.500 0.087 0.000 2.442 291 R HA 0.238 4.578 4.340 -0.000 0.000 0.291 291 R C -0.752 175.631 176.300 0.137 0.000 1.069 291 R CA -0.090 56.070 56.100 0.100 0.000 1.022 291 R CB 0.520 30.880 30.300 0.101 0.000 0.976 291 R HN 0.508 nan 8.270 nan 0.000 0.443 292 T N 1.652 116.258 114.554 0.086 0.000 2.812 292 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 292 T C -0.532 174.117 174.700 -0.084 0.000 0.990 292 T CA -0.505 61.644 62.100 0.081 0.000 0.960 292 T CB 1.808 70.793 68.868 0.194 0.000 0.948 292 T HN 0.687 nan 8.240 nan 0.000 0.438 293 A N 2.330 125.053 122.820 -0.161 0.000 2.350 293 A HA 0.975 5.295 4.320 -0.000 0.000 0.318 293 A C -0.095 177.387 177.584 -0.170 0.000 1.132 293 A CA -0.779 51.090 52.037 -0.280 0.000 0.811 293 A CB 1.984 20.640 19.000 -0.573 0.000 1.313 293 A HN 0.732 nan 8.150 nan 0.000 0.454 294 T N -0.451 113.997 114.554 -0.177 0.000 2.885 294 T HA 0.427 4.777 4.350 -0.000 0.000 0.322 294 T C -0.710 173.892 174.700 -0.163 0.000 1.387 294 T CA -0.048 61.966 62.100 -0.143 0.000 1.041 294 T CB 1.114 69.920 68.868 -0.103 0.000 1.287 294 T HN 1.012 nan 8.240 nan 0.000 0.491 295 N N 2.780 121.371 118.700 -0.181 0.000 2.118 295 N HA 0.152 4.892 4.740 -0.000 0.000 0.226 295 N C 0.634 176.016 175.510 -0.213 0.000 1.305 295 N CA -0.128 52.771 53.050 -0.253 0.000 0.890 295 N CB 0.309 38.507 38.487 -0.482 0.000 1.118 295 N HN 0.598 nan 8.380 nan 0.000 0.511 296 M N 0.282 119.796 119.600 -0.143 0.000 2.538 296 M HA 0.349 4.829 4.480 -0.000 0.000 0.259 296 M C 1.665 177.935 176.300 -0.050 0.000 1.217 296 M CA 0.360 55.597 55.300 -0.105 0.000 1.131 296 M CB 0.423 32.963 32.600 -0.101 0.000 1.382 296 M HN 0.139 nan 8.290 nan 0.000 0.520 297 I N -2.522 118.029 120.570 -0.031 0.000 3.860 297 I HA 0.431 4.601 4.170 -0.000 0.000 0.319 297 I C 0.701 176.844 176.117 0.044 0.000 1.279 297 I CA -0.091 61.213 61.300 0.006 0.000 1.220 297 I CB 0.289 38.294 38.000 0.009 0.000 1.027 297 I HN 0.016 nan 8.210 nan 0.000 0.428 298 A N 1.455 124.308 122.820 0.056 0.000 3.410 298 A HA 0.373 4.693 4.320 -0.000 0.000 0.276 298 A C 0.887 178.607 177.584 0.228 0.000 0.995 298 A CA 0.122 52.230 52.037 0.118 0.000 0.934 298 A CB -0.715 18.340 19.000 0.091 0.000 1.191 298 A HN 0.377 nan 8.150 nan 0.000 0.511 299 T N -3.364 111.269 114.554 0.131 0.000 3.129 299 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 299 T C 0.059 174.515 174.700 -0.407 0.000 1.117 299 T CA 0.654 62.794 62.100 0.067 0.000 1.034 299 T CB -0.083 68.764 68.868 -0.034 0.000 0.968 299 T HN 0.285 nan 8.240 nan 0.000 0.526 300 D N -1.334 118.893 120.400 -0.288 0.000 2.477 300 D HA 0.462 5.102 4.640 -0.000 0.000 0.234 300 D C -0.408 175.830 176.300 -0.104 0.000 1.048 300 D CA -0.851 52.920 54.000 -0.382 0.000 0.959 300 D CB 1.144 41.907 40.800 -0.062 0.000 1.408 300 D HN 0.118 nan 8.370 nan 0.000 0.496 301 W N 0.253 121.574 121.300 0.035 0.000 2.467 301 W HA -0.010 4.650 4.660 -0.000 0.000 0.275 301 W C 2.314 178.910 176.519 0.128 0.000 1.239 301 W CA 0.247 57.717 57.345 0.209 0.000 1.266 301 W CB 0.246 29.803 29.460 0.161 0.000 1.112 301 W HN 0.389 nan 8.180 nan 0.000 0.576 302 R N 0.617 121.289 120.500 0.285 0.000 2.070 302 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 302 R C 2.035 178.469 176.300 0.223 0.000 1.137 302 R CA 1.994 58.216 56.100 0.204 0.000 0.945 302 R CB -0.547 29.852 30.300 0.165 0.000 0.845 302 R HN 0.180 nan 8.270 nan 0.000 0.430 303 Q N -0.374 119.556 119.800 0.217 0.000 2.124 303 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 303 Q C 2.106 178.234 176.000 0.212 0.000 0.977 303 Q CA 1.673 57.614 55.803 0.229 0.000 0.850 303 Q CB -0.124 28.698 28.738 0.140 0.000 0.901 303 Q HN 0.279 nan 8.270 nan 0.000 0.429 304 M N 0.419 120.141 119.600 0.203 0.000 2.080 304 M HA -0.098 4.382 4.480 -0.000 0.000 0.260 304 M C 1.939 178.353 176.300 0.190 0.000 1.068 304 M CA 1.998 57.412 55.300 0.191 0.000 1.109 304 M CB -0.948 31.773 32.600 0.203 0.000 1.342 304 M HN 0.213 nan 8.290 nan 0.000 0.405 305 G N -0.863 108.035 108.800 0.164 0.000 2.440 305 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 305 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 305 G C 1.498 176.358 174.900 -0.066 0.000 1.154 305 G CA 1.204 46.328 45.100 0.041 0.000 0.767 305 G HN 0.585 nan 8.290 nan 0.000 0.552 306 H N 0.741 119.891 119.070 0.134 0.000 2.357 306 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 306 H C 2.972 178.357 175.328 0.096 0.000 1.082 306 H CA 1.242 57.351 56.048 0.102 0.000 1.342 306 H CB -0.538 29.276 29.762 0.086 0.000 1.389 306 H HN 0.395 nan 8.280 nan 0.000 0.511 307 A N 1.512 124.450 122.820 0.196 0.000 1.933 307 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 307 A C 2.529 180.187 177.584 0.123 0.000 1.175 307 A CA 1.000 53.121 52.037 0.141 0.000 0.628 307 A CB -0.493 18.576 19.000 0.117 0.000 0.814 307 A HN 0.199 nan 8.150 nan 0.000 0.444 308 I N -0.418 120.233 120.570 0.136 0.000 2.252 308 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 308 I C 2.583 178.753 176.117 0.088 0.000 1.102 308 I CA 1.273 62.656 61.300 0.138 0.000 1.385 308 I CB -1.068 37.060 38.000 0.212 0.000 1.064 308 I HN 0.379 nan 8.210 nan 0.000 0.414 309 Q N 0.408 120.259 119.800 0.085 0.000 2.119 309 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 309 Q C 2.318 178.360 176.000 0.070 0.000 0.972 309 Q CA 1.264 57.106 55.803 0.064 0.000 0.847 309 Q CB -0.204 28.582 28.738 0.081 0.000 0.903 309 Q HN 0.509 nan 8.270 nan 0.000 0.433 310 L N 0.070 121.349 121.223 0.094 0.000 2.446 310 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 310 L C 0.266 177.179 176.870 0.071 0.000 1.116 310 L CA 0.208 55.100 54.840 0.087 0.000 0.844 310 L CB 0.044 42.168 42.059 0.107 0.000 0.970 310 L HN 0.248 nan 8.230 nan 0.000 0.457 311 Q N -0.545 119.298 119.800 0.071 0.000 2.470 311 Q HA -0.194 4.146 4.340 -0.000 0.000 0.294 311 Q C 1.101 177.141 176.000 0.067 0.000 1.356 311 Q CA 0.405 56.245 55.803 0.062 0.000 0.805 311 Q CB -1.812 26.952 28.738 0.044 0.000 1.157 311 Q HN 0.431 nan 8.270 nan 0.000 0.431 312 S N -1.264 114.482 115.700 0.076 0.000 2.428 312 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 312 S C 1.061 175.702 174.600 0.068 0.000 1.014 312 S CA 1.013 59.260 58.200 0.078 0.000 0.957 312 S CB 0.145 63.392 63.200 0.078 0.000 0.784 312 S HN 0.547 nan 8.310 nan 0.000 0.499 313 V N -1.979 117.966 119.914 0.051 0.000 3.182 313 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 313 V C -0.614 175.490 176.094 0.016 0.000 1.240 313 V CA -0.916 61.399 62.300 0.025 0.000 1.063 313 V CB 1.597 33.409 31.823 -0.017 0.000 1.076 313 V HN -0.089 nan 8.190 nan 0.000 0.446 314 D N 0.134 120.524 120.400 -0.017 0.000 2.379 314 D HA 0.322 4.962 4.640 -0.000 0.000 0.218 314 D C 0.150 176.408 176.300 -0.069 0.000 1.006 314 D CA 1.199 55.186 54.000 -0.023 0.000 0.893 314 D CB 1.272 42.059 40.800 -0.022 0.000 1.019 314 D HN 0.536 nan 8.370 nan 0.000 0.503 315 I N 2.603 123.082 120.570 -0.152 0.000 2.493 315 I HA 0.214 4.384 4.170 -0.000 0.000 0.279 315 I C -2.705 173.268 176.117 -0.240 0.000 1.045 315 I CA -1.854 59.304 61.300 -0.236 0.000 1.106 315 I CB 2.534 40.255 38.000 -0.465 0.000 1.216 315 I HN -0.313 nan 8.210 nan 0.000 0.459 316 P HA 0.375 nan 4.420 nan 0.000 0.300 316 P C -0.725 176.373 177.300 -0.337 0.000 1.356 316 P CA -0.380 62.590 63.100 -0.216 0.000 0.823 316 P CB 0.983 32.578 31.700 -0.175 0.000 0.934 317 L N 2.755 123.777 121.223 -0.335 0.000 2.305 317 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 317 L C 0.682 177.310 176.870 -0.403 0.000 1.085 317 L CA -0.554 54.037 54.840 -0.415 0.000 0.813 317 L CB 0.897 42.804 42.059 -0.253 0.000 1.157 317 L HN 0.353 nan 8.230 nan 0.000 0.436 318 A N 2.359 124.845 122.820 -0.557 0.000 2.483 318 A HA 0.297 4.617 4.320 -0.000 0.000 0.308 318 A C -0.709 176.831 177.584 -0.074 0.000 1.291 318 A CA -0.610 51.109 52.037 -0.529 0.000 0.774 318 A CB 0.490 18.938 19.000 -0.921 0.000 1.134 318 A HN 0.661 nan 8.150 nan 0.000 0.471 319 D N 4.302 124.864 120.400 0.270 0.000 2.371 319 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 319 D C -1.299 175.364 176.300 0.605 0.000 1.193 319 D CA -1.775 52.535 54.000 0.517 0.000 0.881 319 D CB 1.250 42.432 40.800 0.638 0.000 1.143 319 D HN 0.211 nan 8.370 nan 0.000 0.473 320 P HA -0.152 nan 4.420 nan 0.000 0.223 320 P C 0.502 177.889 177.300 0.145 0.000 1.144 320 P CA 1.215 64.467 63.100 0.253 0.000 0.783 320 P CB 0.067 31.799 31.700 0.053 0.000 0.771 321 H N -2.453 116.827 119.070 0.350 0.000 2.462 321 H HA 0.040 4.596 4.556 -0.000 0.000 0.292 321 H C 1.255 176.691 175.328 0.181 0.000 1.049 321 H CA 1.100 57.286 56.048 0.229 0.000 1.334 321 H CB -0.543 29.306 29.762 0.146 0.000 1.404 321 H HN 0.155 nan 8.280 nan 0.000 0.544 322 F N -2.337 117.844 119.950 0.385 0.000 2.678 322 F HA 0.184 4.711 4.527 -0.000 0.000 0.291 322 F C 0.378 176.165 175.800 -0.021 0.000 1.123 322 F CA -0.440 57.664 58.000 0.174 0.000 1.395 322 F CB 0.120 39.224 39.000 0.174 0.000 1.121 322 F HN 0.018 nan 8.300 nan 0.000 0.592 323 W N 0.451 121.902 121.300 0.252 0.000 2.492 323 W HA 0.459 5.119 4.660 0.000 0.000 0.373 323 W C 1.072 177.666 176.519 0.126 0.000 1.323 323 W CA -0.481 56.951 57.345 0.146 0.000 1.406 323 W CB -0.043 29.492 29.460 0.126 0.000 1.398 323 W HN -0.264 nan 8.180 nan 0.000 0.671 324 T N -2.443 112.329 114.554 0.364 0.000 2.924 324 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 324 T C 0.895 175.720 174.700 0.208 0.000 1.120 324 T CA -0.264 61.967 62.100 0.218 0.000 0.940 324 T CB 0.293 69.260 68.868 0.165 0.000 1.591 324 T HN 0.412 nan 8.240 nan 0.000 0.578 325 M N 0.431 120.105 119.600 0.123 0.000 2.123 325 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 325 M C 2.689 179.064 176.300 0.125 0.000 1.069 325 M CA 1.544 56.904 55.300 0.100 0.000 1.133 325 M CB -0.428 32.193 32.600 0.035 0.000 1.356 325 M HN 0.667 nan 8.290 nan 0.000 0.415 326 Q N -0.370 119.506 119.800 0.127 0.000 2.224 326 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 326 Q C 2.085 178.197 176.000 0.188 0.000 0.970 326 Q CA 1.291 57.169 55.803 0.125 0.000 0.865 326 Q CB -0.423 28.387 28.738 0.120 0.000 0.922 326 Q HN 0.631 nan 8.270 nan 0.000 0.445 327 G N 0.676 109.643 108.800 0.278 0.000 2.403 327 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 327 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 327 G C 1.488 176.623 174.900 0.391 0.000 1.154 327 G CA 0.828 46.202 45.100 0.457 0.000 0.784 327 G HN 0.347 nan 8.290 nan 0.000 0.538 328 S N -0.272 115.614 115.700 0.309 0.000 2.383 328 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 328 S C 2.486 177.130 174.600 0.073 0.000 1.026 328 S CA 1.306 59.634 58.200 0.214 0.000 0.981 328 S CB -0.206 63.200 63.200 0.344 0.000 0.818 328 S HN 0.100 nan 8.310 nan 0.000 0.472 329 V N 1.828 121.738 119.914 -0.006 0.000 2.407 329 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 329 V C 2.659 178.655 176.094 -0.163 0.000 1.055 329 V CA 1.930 64.113 62.300 -0.196 0.000 1.049 329 V CB -0.728 31.021 31.823 -0.124 0.000 0.662 329 V HN 0.417 nan 8.190 nan 0.000 0.455 330 R N -0.430 120.087 120.500 0.028 0.000 2.081 330 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 330 R C 2.245 178.621 176.300 0.125 0.000 1.131 330 R CA 1.496 57.665 56.100 0.114 0.000 0.960 330 R CB -0.484 30.000 30.300 0.306 0.000 0.856 330 R HN 0.419 nan 8.270 nan 0.000 0.436 331 V N 0.730 120.694 119.914 0.084 0.000 2.295 331 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 331 V C 2.398 178.409 176.094 -0.138 0.000 1.049 331 V CA 1.992 64.238 62.300 -0.090 0.000 1.024 331 V CB -0.795 30.803 31.823 -0.375 0.000 0.648 331 V HN 0.444 nan 8.190 nan 0.000 0.447 332 A N -0.666 121.919 122.820 -0.391 0.000 1.908 332 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 332 A C 2.183 179.557 177.584 -0.351 0.000 1.181 332 A CA 2.227 53.857 52.037 -0.678 0.000 0.627 332 A CB -0.546 17.581 19.000 -1.455 0.000 0.818 332 A HN 0.643 nan 8.150 nan 0.000 0.445 333 Q N -1.277 118.354 119.800 -0.282 0.000 2.084 333 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 333 Q C 2.190 178.044 176.000 -0.243 0.000 0.978 333 Q CA 1.705 57.375 55.803 -0.221 0.000 0.844 333 Q CB -0.299 28.334 28.738 -0.175 0.000 0.898 333 Q HN 0.868 nan 8.270 nan 0.000 0.426 334 M N -0.534 118.911 119.600 -0.258 0.000 2.319 334 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 334 M C 1.675 177.739 176.300 -0.394 0.000 1.068 334 M CA 1.170 56.194 55.300 -0.459 0.000 1.118 334 M CB -0.044 32.307 32.600 -0.416 0.000 1.395 334 M HN 0.254 nan 8.290 nan 0.000 0.435 335 C N 1.240 120.436 119.300 -0.173 0.000 2.453 335 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 335 C C 2.542 177.519 174.990 -0.021 0.000 1.262 335 C CA 1.568 60.564 59.018 -0.037 0.000 1.718 335 C CB -1.456 26.301 27.740 0.028 0.000 2.031 335 C HN 0.769 nan 8.230 nan 0.000 0.480 336 N N 1.061 119.719 118.700 -0.070 0.000 2.069 336 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 336 N C 1.475 176.973 175.510 -0.019 0.000 1.031 336 N CA 1.943 54.968 53.050 -0.042 0.000 0.852 336 N CB -0.290 38.151 38.487 -0.078 0.000 1.018 336 N HN 0.529 nan 8.380 nan 0.000 0.423 337 E N -1.570 118.573 120.200 -0.095 0.000 2.153 337 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 337 E C 0.649 177.396 176.600 0.244 0.000 0.988 337 E CA 1.020 57.402 56.400 -0.030 0.000 0.811 337 E CB -0.090 29.483 29.700 -0.212 0.000 0.746 337 E HN 0.553 nan 8.360 nan 0.000 0.466 338 W N -0.805 120.506 121.300 0.019 0.000 3.220 338 W HA 0.410 5.070 4.660 0.000 0.000 0.328 338 W C 1.060 177.590 176.519 0.019 0.000 1.205 338 W CA 0.548 57.906 57.345 0.021 0.000 1.773 338 W CB 0.317 29.795 29.460 0.030 0.000 1.086 338 W HN 0.165 nan 8.180 nan 0.000 0.622 339 G N 0.067 108.996 108.800 0.214 0.000 2.157 339 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 339 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 339 G C -0.031 174.935 174.900 0.109 0.000 0.982 339 G CA -0.061 45.119 45.100 0.134 0.000 0.650 339 G HN 0.041 nan 8.290 nan 0.000 0.527 340 L N 0.402 121.698 121.223 0.122 0.000 2.657 340 L HA 0.858 5.198 4.340 -0.000 0.000 0.240 340 L C 0.846 177.751 176.870 0.059 0.000 1.151 340 L CA -0.141 54.749 54.840 0.083 0.000 0.831 340 L CB 0.760 42.875 42.059 0.092 0.000 1.539 340 L HN 0.082 nan 8.230 nan 0.000 0.511 341 T N -1.043 113.531 114.554 0.033 0.000 2.928 341 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 341 T C -1.478 173.254 174.700 0.052 0.000 1.000 341 T CA -0.365 61.760 62.100 0.042 0.000 0.989 341 T CB 0.807 69.674 68.868 -0.003 0.000 1.005 341 T HN 0.446 nan 8.240 nan 0.000 0.442 342 W N 2.755 123.988 121.300 -0.111 0.000 2.313 342 W HA 0.665 5.325 4.660 -0.000 0.000 0.328 342 W C 0.254 176.697 176.519 -0.127 0.000 1.197 342 W CA 0.328 57.590 57.345 -0.138 0.000 1.235 342 W CB 0.942 30.323 29.460 -0.131 0.000 1.158 342 W HN 0.904 nan 8.180 nan 0.000 0.578 343 G N 1.903 110.185 108.800 -0.862 0.000 2.649 343 G HA2 0.495 4.455 3.960 -0.000 0.000 0.290 343 G HA3 0.495 4.455 3.960 -0.000 0.000 0.290 343 G C -1.863 172.106 174.900 -1.552 0.000 1.426 343 G CA -0.751 43.785 45.100 -0.939 0.000 0.794 343 G HN 0.510 nan 8.290 nan 0.000 0.483 344 S N -1.382 113.688 115.700 -1.050 0.000 2.600 344 S HA 0.666 5.136 4.470 -0.000 0.000 0.300 344 S C -1.245 173.156 174.600 -0.331 0.000 1.087 344 S CA -0.730 57.059 58.200 -0.685 0.000 0.965 344 S CB 1.476 64.385 63.200 -0.485 0.000 1.089 344 S HN 0.755 nan 8.310 nan 0.000 0.496 345 H N 1.340 120.286 119.070 -0.206 0.000 2.524 345 H HA 0.650 5.206 4.556 0.000 0.000 0.353 345 H C -0.621 174.751 175.328 0.073 0.000 1.136 345 H CA -0.353 55.641 56.048 -0.089 0.000 1.193 345 H CB 1.712 31.432 29.762 -0.071 0.000 1.558 345 H HN 0.742 nan 8.280 nan 0.000 0.515 346 S N 4.403 119.812 115.700 -0.486 0.000 2.715 346 S HA 0.582 5.052 4.470 -0.000 0.000 0.307 346 S C -0.618 173.887 174.600 -0.159 0.000 1.119 346 S CA -1.009 57.166 58.200 -0.041 0.000 0.937 346 S CB 2.415 65.696 63.200 0.134 0.000 1.150 346 S HN 0.766 nan 8.310 nan 0.000 0.521 347 N N 0.075 118.686 118.700 -0.149 0.000 2.525 347 N HA 0.338 5.078 4.740 -0.000 0.000 0.270 347 N C -1.729 173.413 175.510 -0.613 0.000 1.321 347 N CA -0.739 51.947 53.050 -0.607 0.000 0.797 347 N CB 1.134 39.511 38.487 -0.183 0.000 1.529 347 N HN 0.706 nan 8.380 nan 0.000 0.491 348 N N 0.526 118.721 118.700 -0.842 0.000 2.292 348 N HA 0.000 4.740 4.740 -0.000 0.000 0.258 348 N C -0.567 174.532 175.510 -0.685 0.000 1.261 348 N CA 0.978 53.516 53.050 -0.853 0.000 0.845 348 N CB 0.003 37.596 38.487 -1.490 0.000 1.064 348 N HN 0.550 nan 8.380 nan 0.000 0.471 349 H N -0.890 117.960 119.070 -0.366 0.000 2.933 349 H HA 0.599 5.154 4.556 -0.000 0.000 0.310 349 H C -1.298 174.139 175.328 0.183 0.000 1.351 349 H CA -0.993 55.048 56.048 -0.010 0.000 1.137 349 H CB 0.541 30.378 29.762 0.126 0.000 1.853 349 H HN 0.271 nan 8.280 nan 0.000 0.539 350 F N -0.738 119.531 119.950 0.531 0.000 2.747 350 F HA 0.231 4.758 4.527 -0.000 0.000 0.376 350 F C 1.810 177.839 175.800 0.382 0.000 1.256 350 F CA -0.525 57.804 58.000 0.549 0.000 1.121 350 F CB 0.170 39.398 39.000 0.379 0.000 1.654 350 F HN 0.674 nan 8.300 nan 0.000 0.491 351 D N 0.420 121.150 120.400 0.550 0.000 2.154 351 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 351 D C 2.068 178.406 176.300 0.063 0.000 1.003 351 D CA 1.987 56.083 54.000 0.160 0.000 0.849 351 D CB -0.153 40.817 40.800 0.284 0.000 0.942 351 D HN 0.360 nan 8.370 nan 0.000 0.446 352 I N -0.104 120.544 120.570 0.129 0.000 2.233 352 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 352 I C 2.555 178.708 176.117 0.059 0.000 1.093 352 I CA 0.608 61.948 61.300 0.066 0.000 1.380 352 I CB -0.319 37.708 38.000 0.046 0.000 1.067 352 I HN -0.071 nan 8.210 nan 0.000 0.413 353 S N 1.096 116.865 115.700 0.114 0.000 2.370 353 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 353 S C 1.974 176.530 174.600 -0.074 0.000 1.033 353 S CA 1.379 59.578 58.200 -0.002 0.000 1.011 353 S CB -0.477 62.727 63.200 0.007 0.000 0.852 353 S HN 0.306 nan 8.310 nan 0.000 0.457 354 L N 1.624 122.893 121.223 0.077 0.000 2.081 354 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 354 L C 2.211 179.120 176.870 0.065 0.000 1.080 354 L CA 2.046 56.933 54.840 0.078 0.000 0.754 354 L CB -0.748 41.189 42.059 -0.203 0.000 0.893 354 L HN 0.272 nan 8.230 nan 0.000 0.433 355 A N -1.342 121.499 122.820 0.035 0.000 1.970 355 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 355 A C 2.198 179.885 177.584 0.171 0.000 1.170 355 A CA 1.394 53.481 52.037 0.085 0.000 0.645 355 A CB -0.414 18.648 19.000 0.102 0.000 0.816 355 A HN 0.511 nan 8.150 nan 0.000 0.447 356 M N -1.732 117.905 119.600 0.063 0.000 2.132 356 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 356 M C 1.859 178.198 176.300 0.066 0.000 1.065 356 M CA 1.366 56.673 55.300 0.011 0.000 1.122 356 M CB -0.462 32.030 32.600 -0.180 0.000 1.365 356 M HN 0.388 nan 8.290 nan 0.000 0.411 357 F N 0.890 120.864 119.950 0.039 0.000 2.134 357 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 357 F C 2.707 178.541 175.800 0.057 0.000 1.097 357 F CA 1.495 59.521 58.000 0.044 0.000 1.264 357 F CB -1.355 37.641 39.000 -0.007 0.000 1.001 357 F HN 0.122 nan 8.300 nan 0.000 0.479 358 T N -1.687 112.987 114.554 0.201 0.000 2.652 358 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 358 T C 1.699 176.389 174.700 -0.016 0.000 1.039 358 T CA 2.064 64.186 62.100 0.035 0.000 1.153 358 T CB -0.575 68.235 68.868 -0.097 0.000 0.863 358 T HN 0.334 nan 8.240 nan 0.000 0.428 359 H N -0.413 118.692 119.070 0.058 0.000 2.423 359 H HA 0.065 4.621 4.556 0.000 0.000 0.297 359 H C 2.231 177.575 175.328 0.027 0.000 1.075 359 H CA 0.875 56.938 56.048 0.024 0.000 1.342 359 H CB -0.090 29.670 29.762 -0.002 0.000 1.395 359 H HN 0.098 nan 8.280 nan 0.000 0.530 360 V N 0.199 120.228 119.914 0.192 0.000 2.346 360 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 360 V C 2.475 178.616 176.094 0.077 0.000 1.037 360 V CA 1.494 63.879 62.300 0.142 0.000 1.029 360 V CB -0.692 31.275 31.823 0.240 0.000 0.663 360 V HN 0.566 nan 8.190 nan 0.000 0.454 361 A N -0.061 122.881 122.820 0.204 0.000 1.978 361 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 361 A C 2.311 179.906 177.584 0.017 0.000 1.170 361 A CA 1.972 54.126 52.037 0.196 0.000 0.636 361 A CB -0.643 18.531 19.000 0.290 0.000 0.810 361 A HN 0.586 nan 8.150 nan 0.000 0.448 362 A N -0.772 122.053 122.820 0.008 0.000 2.066 362 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 362 A C 2.124 179.678 177.584 -0.050 0.000 1.157 362 A CA 1.507 53.530 52.037 -0.024 0.000 0.670 362 A CB -0.497 18.483 19.000 -0.034 0.000 0.804 362 A HN 1.010 nan 8.150 nan 0.000 0.453 363 A N -0.865 121.909 122.820 -0.076 0.000 2.308 363 A HA 0.627 4.947 4.320 -0.000 0.000 0.217 363 A C 1.209 178.668 177.584 -0.208 0.000 1.216 363 A CA 0.571 52.544 52.037 -0.107 0.000 0.864 363 A CB -0.485 18.474 19.000 -0.069 0.000 0.902 363 A HN 0.834 nan 8.150 nan 0.000 0.499 364 A N 2.115 124.748 122.820 -0.312 0.000 2.404 364 A HA 0.554 4.874 4.320 -0.000 0.000 0.273 364 A C -2.463 174.964 177.584 -0.263 0.000 1.144 364 A CA -1.241 50.509 52.037 -0.478 0.000 0.806 364 A CB -0.118 18.422 19.000 -0.768 0.000 1.080 364 A HN 0.271 nan 8.150 nan 0.000 0.509 365 P HA 0.518 nan 4.420 nan 0.000 0.281 365 P C 0.686 177.926 177.300 -0.099 0.000 1.249 365 P CA 1.111 64.129 63.100 -0.137 0.000 0.810 365 P CB 1.320 32.943 31.700 -0.127 0.000 1.008 366 G N 2.942 111.708 108.800 -0.056 0.000 2.527 366 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 366 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 366 G C -0.775 174.122 174.900 -0.005 0.000 1.291 366 G CA -0.556 44.529 45.100 -0.026 0.000 0.904 366 G HN 0.611 nan 8.290 nan 0.000 0.577 367 N N 1.593 120.302 118.700 0.014 0.000 2.868 367 N HA 0.471 5.211 4.740 -0.000 0.000 0.252 367 N C 0.820 176.364 175.510 0.057 0.000 1.130 367 N CA 0.091 53.160 53.050 0.031 0.000 1.026 367 N CB 0.319 38.825 38.487 0.032 0.000 1.335 367 N HN 0.757 nan 8.380 nan 0.000 0.516 368 I N -2.408 118.210 120.570 0.080 0.000 3.021 368 I HA 0.415 4.585 4.170 -0.000 0.000 0.303 368 I C 0.590 176.767 176.117 0.099 0.000 1.044 368 I CA -0.548 60.842 61.300 0.150 0.000 1.266 368 I CB 1.090 39.254 38.000 0.275 0.000 1.447 368 I HN 0.066 nan 8.210 nan 0.000 0.593 369 T N 1.848 116.450 114.554 0.081 0.000 2.902 369 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 369 T C -0.059 174.641 174.700 -0.001 0.000 0.992 369 T CA -0.379 61.740 62.100 0.032 0.000 1.015 369 T CB 0.959 69.838 68.868 0.018 0.000 1.044 369 T HN 0.820 nan 8.240 nan 0.000 0.520 370 A N 3.709 126.511 122.820 -0.030 0.000 2.444 370 A HA 0.454 4.774 4.320 -0.000 0.000 0.273 370 A C 0.610 178.102 177.584 -0.154 0.000 1.136 370 A CA -0.493 51.494 52.037 -0.083 0.000 0.799 370 A CB -0.903 18.027 19.000 -0.116 0.000 1.081 370 A HN 0.864 nan 8.150 nan 0.000 0.509 371 I N -0.032 120.433 120.570 -0.175 0.000 2.779 371 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 371 I C -0.577 175.337 176.117 -0.337 0.000 1.134 371 I CA -0.775 60.357 61.300 -0.280 0.000 1.398 371 I CB 0.532 38.365 38.000 -0.279 0.000 1.404 371 I HN 0.423 nan 8.210 nan 0.000 0.587 372 D N 3.143 123.298 120.400 -0.408 0.000 2.372 372 D HA 0.283 4.923 4.640 -0.000 0.000 0.243 372 D C -0.133 175.948 176.300 -0.365 0.000 1.121 372 D CA 0.252 53.999 54.000 -0.420 0.000 0.898 372 D CB 1.316 41.881 40.800 -0.391 0.000 1.202 372 D HN 0.703 nan 8.370 nan 0.000 0.428 373 T N 0.433 114.908 114.554 -0.131 0.000 2.956 373 T HA 0.239 4.589 4.350 -0.000 0.000 0.312 373 T C -0.653 174.284 174.700 0.395 0.000 1.151 373 T CA -0.572 61.617 62.100 0.149 0.000 1.024 373 T CB 0.632 69.583 68.868 0.138 0.000 1.140 373 T HN 0.300 nan 8.240 nan 0.000 0.473 374 H N 2.877 122.256 119.070 0.515 0.000 2.507 374 H HA 0.299 4.855 4.556 -0.000 0.000 0.294 374 H C 0.978 176.461 175.328 0.258 0.000 1.064 374 H CA -0.226 56.049 56.048 0.379 0.000 1.138 374 H CB 0.230 30.061 29.762 0.116 0.000 1.515 374 H HN 0.592 nan 8.280 nan 0.000 0.547 375 W N 1.234 122.592 121.300 0.096 0.000 2.476 375 W HA -0.093 4.567 4.660 -0.000 0.000 0.281 375 W C 1.295 177.800 176.519 -0.023 0.000 1.230 375 W CA 1.066 58.411 57.345 -0.000 0.000 1.287 375 W CB 0.197 29.722 29.460 0.110 0.000 1.108 375 W HN 0.354 nan 8.180 nan 0.000 0.567 376 I N -2.146 118.303 120.570 -0.203 0.000 2.530 376 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 376 I C 1.597 177.553 176.117 -0.267 0.000 1.179 376 I CA 1.559 62.604 61.300 -0.425 0.000 1.440 376 I CB -1.067 36.490 38.000 -0.737 0.000 1.087 376 I HN -0.119 nan 8.210 nan 0.000 0.440 377 W N 0.621 121.929 121.300 0.013 0.000 2.863 377 W HA 0.134 4.794 4.660 0.001 0.000 0.258 377 W C 2.000 178.400 176.519 -0.198 0.000 1.298 377 W CA -0.106 57.204 57.345 -0.058 0.000 1.451 377 W CB -0.097 29.289 29.460 -0.123 0.000 1.107 377 W HN 0.096 nan 8.180 nan 0.000 0.641 378 Q N -0.199 119.514 119.800 -0.144 0.000 2.246 378 Q HA 0.042 4.382 4.340 -0.000 0.000 0.222 378 Q C -0.121 175.503 176.000 -0.627 0.000 0.851 378 Q CA 0.190 55.840 55.803 -0.254 0.000 0.945 378 Q CB 0.008 28.662 28.738 -0.141 0.000 1.122 378 Q HN -0.090 nan 8.270 nan 0.000 0.508 379 D N 0.027 119.872 120.400 -0.926 0.000 2.520 379 D HA 0.231 4.871 4.640 -0.000 0.000 0.243 379 D C 1.054 177.185 176.300 -0.282 0.000 1.160 379 D CA 1.753 55.215 54.000 -0.897 0.000 0.877 379 D CB 0.167 40.676 40.800 -0.484 0.000 1.150 379 D HN 0.352 nan 8.370 nan 0.000 0.494 380 G N 3.295 112.059 108.800 -0.060 0.000 2.485 380 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.181 380 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.181 380 G C -0.089 174.875 174.900 0.105 0.000 0.999 380 G CA -0.326 44.843 45.100 0.115 0.000 0.721 380 G HN 0.551 nan 8.290 nan 0.000 0.486 381 Q N 0.506 120.366 119.800 0.101 0.000 2.312 381 Q HA 0.729 5.069 4.340 -0.000 0.000 0.263 381 Q C -0.001 176.245 176.000 0.410 0.000 0.995 381 Q CA -0.756 55.196 55.803 0.249 0.000 0.853 381 Q CB 1.862 30.789 28.738 0.314 0.000 1.300 381 Q HN 0.651 nan 8.270 nan 0.000 0.448 382 R N 0.511 121.216 120.500 0.341 0.000 2.710 382 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 382 R C -1.035 175.346 176.300 0.135 0.000 1.021 382 R CA -0.809 55.487 56.100 0.326 0.000 0.889 382 R CB 0.606 31.081 30.300 0.291 0.000 1.243 382 R HN 0.424 nan 8.270 nan 0.000 0.464 383 L N -0.176 121.085 121.223 0.063 0.000 3.039 383 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 383 L C 0.310 177.129 176.870 -0.085 0.000 1.169 383 L CA 0.424 55.206 54.840 -0.097 0.000 0.986 383 L CB 0.987 42.906 42.059 -0.232 0.000 1.377 383 L HN 0.955 nan 8.230 nan 0.000 0.575 384 T N -4.601 109.955 114.554 0.004 0.000 2.932 384 T HA 0.418 4.768 4.350 -0.000 0.000 0.289 384 T C 0.923 175.646 174.700 0.039 0.000 1.039 384 T CA -0.657 61.441 62.100 -0.004 0.000 1.024 384 T CB 2.231 71.106 68.868 0.012 0.000 1.090 384 T HN -0.097 nan 8.240 nan 0.000 0.496 385 K N 0.876 121.295 120.400 0.031 0.000 2.032 385 K HA 0.070 4.390 4.320 -0.000 0.000 0.209 385 K C 1.146 177.788 176.600 0.071 0.000 1.048 385 K CA 1.979 58.298 56.287 0.054 0.000 0.927 385 K CB -0.161 32.369 32.500 0.050 0.000 0.712 385 K HN 0.897 nan 8.250 nan 0.000 0.441 386 E N 1.979 122.218 120.200 0.066 0.000 2.402 386 E HA 0.231 4.581 4.350 -0.000 0.000 0.244 386 E C -2.751 173.898 176.600 0.081 0.000 0.945 386 E CA -2.084 54.363 56.400 0.077 0.000 0.774 386 E CB 0.535 30.271 29.700 0.060 0.000 1.296 386 E HN 0.016 nan 8.360 nan 0.000 0.414 387 P HA 0.252 nan 4.420 nan 0.000 0.271 387 P C 0.285 177.633 177.300 0.080 0.000 1.218 387 P CA -0.439 62.727 63.100 0.111 0.000 0.780 387 P CB 0.785 32.637 31.700 0.253 0.000 0.901 388 L N 1.629 122.854 121.223 0.003 0.000 2.482 388 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 388 L C 1.100 177.997 176.870 0.045 0.000 1.228 388 L CA 0.477 55.314 54.840 -0.004 0.000 0.827 388 L CB -0.290 41.734 42.059 -0.058 0.000 1.099 388 L HN 0.383 nan 8.230 nan 0.000 0.494 389 Q N 1.301 121.135 119.800 0.056 0.000 2.397 389 Q HA 0.531 4.871 4.340 -0.000 0.000 0.275 389 Q C -1.303 174.748 176.000 0.086 0.000 1.090 389 Q CA -0.763 55.110 55.803 0.117 0.000 0.809 389 Q CB 3.011 31.814 28.738 0.108 0.000 1.362 389 Q HN 0.442 nan 8.270 nan 0.000 0.431 390 I N 2.679 123.336 120.570 0.144 0.000 2.304 390 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 390 I C -0.561 175.561 176.117 0.009 0.000 1.018 390 I CA -0.215 61.129 61.300 0.074 0.000 1.260 390 I CB 0.496 38.550 38.000 0.091 0.000 1.390 390 I HN 0.228 nan 8.210 nan 0.000 0.475 391 K N 5.093 125.461 120.400 -0.053 0.000 2.545 391 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 391 K C 0.394 176.923 176.600 -0.119 0.000 0.948 391 K CA -0.785 55.441 56.287 -0.102 0.000 0.827 391 K CB 1.939 34.394 32.500 -0.075 0.000 1.128 391 K HN 0.818 nan 8.250 nan 0.000 0.429 392 G N 1.570 110.263 108.800 -0.178 0.000 2.143 392 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 392 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 392 G C 0.766 175.592 174.900 -0.123 0.000 0.981 392 G CA 0.396 45.416 45.100 -0.134 0.000 0.665 392 G HN 1.327 nan 8.290 nan 0.000 0.528 393 G N -2.319 106.356 108.800 -0.209 0.000 2.157 393 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.248 393 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.248 393 G C 0.133 175.031 174.900 -0.003 0.000 0.979 393 G CA 0.813 45.840 45.100 -0.121 0.000 0.650 393 G HN 1.416 nan 8.290 nan 0.000 0.529 394 L N -0.159 121.044 121.223 -0.034 0.000 2.333 394 L HA 0.809 5.149 4.340 -0.000 0.000 0.269 394 L C 0.193 177.058 176.870 -0.008 0.000 1.010 394 L CA -1.196 53.638 54.840 -0.009 0.000 0.818 394 L CB 2.312 44.360 42.059 -0.018 0.000 1.306 394 L HN -0.047 nan 8.230 nan 0.000 0.430 395 V N 1.006 120.917 119.914 -0.004 0.000 2.350 395 V HA 0.285 4.405 4.120 -0.000 0.000 0.285 395 V C 0.053 176.130 176.094 -0.029 0.000 1.014 395 V CA -0.789 61.504 62.300 -0.013 0.000 0.831 395 V CB 1.243 33.058 31.823 -0.014 0.000 1.000 395 V HN 0.695 nan 8.190 nan 0.000 0.433 396 E N 3.325 123.508 120.200 -0.029 0.000 2.366 396 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 396 E C -0.548 176.018 176.600 -0.057 0.000 1.015 396 E CA -0.231 56.148 56.400 -0.035 0.000 0.906 396 E CB 1.384 31.069 29.700 -0.025 0.000 0.979 396 E HN 0.497 nan 8.360 nan 0.000 0.443 397 V N 7.696 127.567 119.914 -0.071 0.000 2.521 397 V HA 0.073 4.193 4.120 -0.000 0.000 0.286 397 V C -1.934 174.109 176.094 -0.085 0.000 1.034 397 V CA -1.211 61.017 62.300 -0.121 0.000 1.045 397 V CB 0.588 32.337 31.823 -0.124 0.000 0.974 397 V HN 0.663 nan 8.190 nan 0.000 0.480 398 P HA 0.310 nan 4.420 nan 0.000 0.271 398 P C -0.412 176.895 177.300 0.011 0.000 1.220 398 P CA -0.068 63.015 63.100 -0.028 0.000 0.768 398 P CB 0.318 32.018 31.700 0.000 0.000 0.848 399 K N 0.499 120.906 120.400 0.012 0.000 2.334 399 K HA 0.691 5.011 4.320 -0.000 0.000 0.265 399 K C 0.017 176.629 176.600 0.020 0.000 1.039 399 K CA -0.498 55.800 56.287 0.019 0.000 0.920 399 K CB 0.009 32.513 32.500 0.006 0.000 1.160 399 K HN 0.805 nan 8.250 nan 0.000 0.451 400 K N 2.345 122.762 120.400 0.027 0.000 2.636 400 K HA 0.625 4.945 4.320 -0.000 0.000 0.268 400 K C -3.380 173.223 176.600 0.006 0.000 0.958 400 K CA -1.062 55.232 56.287 0.012 0.000 0.875 400 K CB 0.385 32.896 32.500 0.018 0.000 1.382 400 K HN 0.403 nan 8.250 nan 0.000 0.405 401 P HA 0.408 nan 4.420 nan 0.000 0.269 401 P C 1.043 178.295 177.300 -0.080 0.000 1.215 401 P CA 1.764 64.830 63.100 -0.057 0.000 0.780 401 P CB 0.886 32.536 31.700 -0.084 0.000 0.898 402 G N 1.035 109.765 108.800 -0.117 0.000 2.552 402 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 402 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 402 G C 0.754 175.519 174.900 -0.225 0.000 1.234 402 G CA 0.114 45.113 45.100 -0.169 0.000 0.944 402 G HN 0.496 nan 8.290 nan 0.000 0.568 403 L N 1.721 122.822 121.223 -0.203 0.000 2.376 403 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 403 L C 2.356 179.308 176.870 0.136 0.000 1.133 403 L CA 1.448 56.190 54.840 -0.164 0.000 0.816 403 L CB -0.445 41.563 42.059 -0.086 0.000 0.933 403 L HN 2.159 nan 8.230 nan 0.000 0.449 404 G N 0.467 109.295 108.800 0.046 0.000 2.171 404 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.238 404 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.238 404 G C -0.011 174.913 174.900 0.041 0.000 1.039 404 G CA 0.195 45.334 45.100 0.065 0.000 0.759 404 G HN 0.316 nan 8.290 nan 0.000 0.501 405 V N -3.487 116.435 119.914 0.014 0.000 3.001 405 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 405 V C -0.425 175.662 176.094 -0.012 0.000 1.099 405 V CA -1.231 61.071 62.300 0.004 0.000 0.989 405 V CB 2.311 34.132 31.823 -0.003 0.000 1.040 405 V HN 0.396 nan 8.190 nan 0.000 0.434 406 E N 2.248 122.443 120.200 -0.009 0.000 2.220 406 E HA 0.584 4.934 4.350 -0.000 0.000 0.256 406 E C -0.755 175.819 176.600 -0.043 0.000 0.881 406 E CA -0.817 55.577 56.400 -0.010 0.000 0.766 406 E CB 1.552 31.264 29.700 0.020 0.000 1.187 406 E HN 0.926 nan 8.360 nan 0.000 0.419 407 L N 1.418 122.569 121.223 -0.119 0.000 2.466 407 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 407 L C -0.039 176.720 176.870 -0.185 0.000 1.189 407 L CA -0.152 54.553 54.840 -0.225 0.000 0.813 407 L CB 0.582 42.394 42.059 -0.412 0.000 1.118 407 L HN 0.343 nan 8.230 nan 0.000 0.471 408 D N 0.357 120.638 120.400 -0.198 0.000 2.446 408 D HA 0.127 4.767 4.640 -0.000 0.000 0.251 408 D C 0.567 176.813 176.300 -0.089 0.000 1.137 408 D CA -0.393 53.569 54.000 -0.063 0.000 0.890 408 D CB 0.345 41.143 40.800 -0.004 0.000 1.071 408 D HN 0.624 nan 8.370 nan 0.000 0.528 409 W N 2.368 123.669 121.300 0.001 0.000 2.290 409 W HA -0.333 4.326 4.660 -0.000 0.000 0.311 409 W C 1.818 178.338 176.519 0.002 0.000 1.238 409 W CA 2.095 59.438 57.345 -0.005 0.000 1.255 409 W CB -0.749 28.710 29.460 -0.002 0.000 1.145 409 W HN 0.599 nan 8.180 nan 0.000 0.506 410 D N -0.156 120.375 120.400 0.218 0.000 2.120 410 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 410 D C 2.074 178.422 176.300 0.081 0.000 0.994 410 D CA 2.855 56.937 54.000 0.137 0.000 0.838 410 D CB -1.103 39.763 40.800 0.110 0.000 0.976 410 D HN 0.112 nan 8.370 nan 0.000 0.447 411 A N -0.440 122.406 122.820 0.043 0.000 1.903 411 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 411 A C 2.424 179.981 177.584 -0.046 0.000 1.191 411 A CA 2.297 54.340 52.037 0.009 0.000 0.638 411 A CB -0.758 18.243 19.000 0.003 0.000 0.823 411 A HN 0.628 nan 8.150 nan 0.000 0.451 412 L N -1.283 119.876 121.223 -0.107 0.000 1.955 412 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 412 L C 2.493 179.333 176.870 -0.050 0.000 1.072 412 L CA 2.447 57.179 54.840 -0.180 0.000 0.755 412 L CB -0.468 41.364 42.059 -0.379 0.000 0.888 412 L HN 0.326 nan 8.230 nan 0.000 0.432 413 M N 0.022 119.658 119.600 0.059 0.000 2.149 413 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 413 M C 2.496 178.869 176.300 0.122 0.000 1.064 413 M CA 2.370 57.758 55.300 0.147 0.000 1.102 413 M CB -1.481 31.243 32.600 0.207 0.000 1.369 413 M HN 0.442 nan 8.290 nan 0.000 0.408 414 K N -0.179 120.269 120.400 0.080 0.000 2.057 414 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 414 K C 2.188 178.827 176.600 0.065 0.000 1.049 414 K CA 1.830 58.158 56.287 0.069 0.000 0.931 414 K CB -1.496 31.041 32.500 0.063 0.000 0.714 414 K HN 0.517 nan 8.250 nan 0.000 0.440 415 A N -0.035 122.805 122.820 0.033 0.000 1.930 415 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 415 A C 2.212 179.840 177.584 0.073 0.000 1.175 415 A CA 1.761 53.805 52.037 0.012 0.000 0.627 415 A CB -0.662 18.256 19.000 -0.136 0.000 0.815 415 A HN 0.811 nan 8.150 nan 0.000 0.443 416 H N -0.749 118.306 119.070 -0.025 0.000 2.389 416 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 416 H C 2.286 177.676 175.328 0.104 0.000 1.081 416 H CA 1.687 57.746 56.048 0.019 0.000 1.345 416 H CB 0.189 29.949 29.762 -0.004 0.000 1.393 416 H HN 0.579 nan 8.280 nan 0.000 0.520 417 E N 0.690 120.904 120.200 0.022 0.000 2.153 417 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 417 E C 2.346 178.929 176.600 -0.027 0.000 0.988 417 E CA 1.152 57.521 56.400 -0.052 0.000 0.811 417 E CB -0.863 28.837 29.700 0.000 0.000 0.746 417 E HN 0.376 nan 8.360 nan 0.000 0.466 418 V N -0.367 119.562 119.914 0.025 0.000 2.626 418 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 418 V C 2.392 178.491 176.094 0.009 0.000 1.067 418 V CA 1.666 63.975 62.300 0.016 0.000 1.081 418 V CB -0.708 31.140 31.823 0.041 0.000 0.686 418 V HN 0.766 nan 8.190 nan 0.000 0.468 419 Y N 1.126 121.372 120.300 -0.090 0.000 2.337 419 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 419 Y C 2.391 178.226 175.900 -0.109 0.000 1.123 419 Y CA 1.571 59.620 58.100 -0.086 0.000 1.201 419 Y CB -0.044 38.402 38.460 -0.023 0.000 1.011 419 Y HN 0.105 nan 8.280 nan 0.000 0.545 420 K N 0.172 120.486 120.400 -0.144 0.000 2.103 420 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 420 K C 2.308 178.790 176.600 -0.195 0.000 1.052 420 K CA 1.303 57.456 56.287 -0.223 0.000 0.945 420 K CB -0.214 32.175 32.500 -0.185 0.000 0.722 420 K HN 0.428 nan 8.250 nan 0.000 0.443 421 S N 0.242 115.857 115.700 -0.141 0.000 2.500 421 S HA -0.119 4.351 4.470 -0.000 0.000 0.239 421 S C 0.948 175.469 174.600 -0.131 0.000 0.989 421 S CA 0.390 58.524 58.200 -0.109 0.000 0.951 421 S CB -0.242 62.915 63.200 -0.073 0.000 0.759 421 S HN 0.251 nan 8.310 nan 0.000 0.523 422 M N 0.000 119.488 119.600 -0.187 0.000 2.572 422 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 422 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 422 M CB 0.000 32.460 32.600 -0.234 0.000 1.302 422 M HN 0.000 nan 8.290 nan 0.000 0.411