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 1jst_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 E N -1.033 119.106 120.200 -0.101 0.000 2.474 2 E HA 0.330 4.680 4.350 -0.000 0.000 0.195 2 E C 0.489 176.993 176.600 -0.161 0.000 1.039 2 E CA 0.203 56.541 56.400 -0.103 0.000 0.881 2 E CB -0.163 29.487 29.700 -0.083 0.000 0.970 2 E HN 0.344 nan 8.360 nan 0.000 0.486 3 N N 0.373 118.888 118.700 -0.309 0.000 2.276 3 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 3 N C -1.129 174.027 175.510 -0.589 0.000 1.127 3 N CA 0.122 52.914 53.050 -0.430 0.000 0.834 3 N CB 0.135 38.328 38.487 -0.491 0.000 1.014 3 N HN 0.059 nan 8.380 nan 0.000 0.491 4 F N 0.211 120.102 119.950 -0.098 0.000 2.532 4 F HA 0.391 4.918 4.527 -0.000 0.000 0.321 4 F C 0.315 176.054 175.800 -0.101 0.000 1.089 4 F CA -1.149 56.790 58.000 -0.101 0.000 0.926 4 F CB 1.780 40.704 39.000 -0.128 0.000 1.168 4 F HN -0.252 nan 8.300 nan 0.000 0.459 5 Q N 3.339 123.213 119.800 0.124 0.000 2.333 5 Q HA 0.365 4.705 4.340 -0.000 0.000 0.268 5 Q C -1.001 175.016 176.000 0.029 0.000 1.007 5 Q CA -0.798 55.028 55.803 0.039 0.000 0.810 5 Q CB 1.111 29.857 28.738 0.013 0.000 1.264 5 Q HN 0.274 nan 8.270 nan 0.000 0.452 6 K N 2.580 122.975 120.400 -0.009 0.000 2.319 6 K HA 0.172 4.492 4.320 -0.000 0.000 0.265 6 K C -0.075 176.540 176.600 0.025 0.000 1.000 6 K CA -0.032 56.252 56.287 -0.006 0.000 0.943 6 K CB 1.034 33.509 32.500 -0.041 0.000 0.950 6 K HN 0.548 nan 8.250 nan 0.000 0.485 7 V N 0.028 119.965 119.914 0.039 0.000 3.451 7 V HA 0.147 4.267 4.120 -0.000 0.000 0.288 7 V C 0.234 176.350 176.094 0.037 0.000 1.502 7 V CA 0.090 62.397 62.300 0.013 0.000 1.026 7 V CB 0.125 31.918 31.823 -0.050 0.000 0.840 7 V HN 0.890 nan 8.190 nan 0.000 0.437 8 E N -0.341 119.913 120.200 0.090 0.000 2.348 8 E HA 0.172 4.522 4.350 -0.000 0.000 0.270 8 E C -1.703 174.954 176.600 0.095 0.000 1.255 8 E CA -0.693 55.756 56.400 0.082 0.000 0.915 8 E CB 0.846 30.573 29.700 0.045 0.000 1.395 8 E HN -0.104 nan 8.360 nan 0.000 0.402 9 K N 1.905 122.311 120.400 0.010 0.000 2.235 9 K HA 0.483 4.803 4.320 -0.000 0.000 0.266 9 K C 0.146 176.720 176.600 -0.044 0.000 0.980 9 K CA -0.188 56.032 56.287 -0.112 0.000 0.849 9 K CB 0.823 33.228 32.500 -0.159 0.000 1.098 9 K HN 0.414 nan 8.250 nan 0.000 0.445 10 I N 0.078 120.627 120.570 -0.036 0.000 6.627 10 I HA 0.250 4.420 4.170 -0.000 0.000 0.228 10 I C 1.044 177.142 176.117 -0.031 0.000 0.808 10 I CA -0.617 60.694 61.300 0.017 0.000 1.920 10 I CB 0.127 38.181 38.000 0.089 0.000 1.349 10 I HN 0.535 nan 8.210 nan 0.000 0.471 11 G N 1.830 110.609 108.800 -0.035 0.000 2.522 11 G HA2 0.265 4.225 3.960 -0.000 0.000 0.318 11 G HA3 0.265 4.225 3.960 -0.000 0.000 0.318 11 G C -0.684 174.181 174.900 -0.059 0.000 1.192 11 G CA -0.184 44.885 45.100 -0.052 0.000 0.988 11 G HN 0.235 nan 8.290 nan 0.000 0.480 12 E N 1.717 121.877 120.200 -0.067 0.000 2.398 12 E HA 0.487 4.837 4.350 -0.000 0.000 0.263 12 E C 0.110 176.678 176.600 -0.054 0.000 1.046 12 E CA 0.119 56.483 56.400 -0.061 0.000 0.908 12 E CB 1.448 31.106 29.700 -0.071 0.000 0.963 12 E HN 0.639 nan 8.360 nan 0.000 0.431 13 G N 2.098 110.871 108.800 -0.046 0.000 2.717 13 G HA2 0.341 4.301 3.960 -0.000 0.000 0.300 13 G HA3 0.341 4.301 3.960 -0.000 0.000 0.300 13 G C 0.228 175.034 174.900 -0.157 0.000 1.424 13 G CA 0.205 45.255 45.100 -0.084 0.000 1.033 13 G HN 0.556 nan 8.290 nan 0.000 0.577 14 T N 1.530 115.946 114.554 -0.229 0.000 13.058 14 T HA -0.491 3.859 4.350 -0.000 0.000 0.419 14 T C 1.718 176.230 174.700 -0.313 0.000 1.441 14 T CA 2.847 64.725 62.100 -0.371 0.000 2.365 14 T CB -1.519 66.930 68.868 -0.699 0.000 2.817 14 T HN 0.871 nan 8.240 nan 0.000 0.669 15 Y N 3.240 123.541 120.300 0.002 0.000 2.139 15 Y HA 0.215 4.765 4.550 -0.000 0.000 0.282 15 Y C 2.096 177.999 175.900 0.005 0.000 1.179 15 Y CA 1.343 59.449 58.100 0.009 0.000 1.161 15 Y CB -0.862 37.612 38.460 0.024 0.000 0.970 15 Y HN 0.982 nan 8.280 nan 0.000 0.511 16 G N -1.645 107.234 108.800 0.132 0.000 2.360 16 G HA2 0.363 4.323 3.960 -0.000 0.000 0.276 16 G HA3 0.363 4.323 3.960 -0.000 0.000 0.276 16 G C -1.381 173.550 174.900 0.051 0.000 1.256 16 G CA -0.550 44.597 45.100 0.079 0.000 0.890 16 G HN 0.309 nan 8.290 nan 0.000 0.486 17 V N -1.478 118.451 119.914 0.026 0.000 2.834 17 V HA 0.786 4.906 4.120 -0.000 0.000 0.301 17 V C 0.137 176.209 176.094 -0.036 0.000 1.066 17 V CA -0.818 61.440 62.300 -0.071 0.000 1.052 17 V CB 1.423 33.121 31.823 -0.208 0.000 1.021 17 V HN 0.856 nan 8.190 nan 0.000 0.480 18 V N 4.511 124.367 119.914 -0.097 0.000 2.334 18 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 18 V C -0.638 175.425 176.094 -0.052 0.000 1.016 18 V CA -0.317 61.988 62.300 0.007 0.000 0.832 18 V CB 0.720 32.546 31.823 0.005 0.000 0.999 18 V HN 0.848 nan 8.190 nan 0.000 0.439 19 Y N 2.911 123.246 120.300 0.058 0.000 2.458 19 Y HA 0.536 5.086 4.550 -0.000 0.000 0.322 19 Y C 0.458 176.381 175.900 0.037 0.000 1.259 19 Y CA -0.774 57.350 58.100 0.041 0.000 1.302 19 Y CB 0.954 39.429 38.460 0.025 0.000 1.314 19 Y HN 0.446 nan 8.280 nan 0.000 0.509 20 K N 0.781 121.294 120.400 0.188 0.000 2.156 20 K HA 0.869 5.189 4.320 -0.000 0.000 0.250 20 K C -1.361 175.233 176.600 -0.010 0.000 0.955 20 K CA -0.524 55.780 56.287 0.029 0.000 0.855 20 K CB 1.247 33.688 32.500 -0.098 0.000 1.101 20 K HN 0.826 nan 8.250 nan 0.000 0.434 21 A N 2.473 125.238 122.820 -0.093 0.000 2.599 21 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 21 A C -1.799 175.779 177.584 -0.011 0.000 1.101 21 A CA -1.115 50.898 52.037 -0.039 0.000 0.674 21 A CB 1.258 20.228 19.000 -0.050 0.000 1.277 21 A HN 0.874 nan 8.150 nan 0.000 0.419 22 R N 0.857 121.410 120.500 0.089 0.000 2.621 22 R HA 0.557 4.897 4.340 -0.000 0.000 0.284 22 R C -0.949 175.459 176.300 0.179 0.000 0.998 22 R CA -0.865 55.295 56.100 0.099 0.000 0.895 22 R CB 1.367 31.673 30.300 0.011 0.000 1.195 22 R HN 0.542 nan 8.270 nan 0.000 0.450 23 N N 2.681 121.471 118.700 0.151 0.000 2.406 23 N HA -0.003 4.737 4.740 -0.000 0.000 0.265 23 N C 0.029 175.481 175.510 -0.097 0.000 1.203 23 N CA 0.176 53.171 53.050 -0.092 0.000 0.945 23 N CB 0.956 39.386 38.487 -0.095 0.000 1.165 23 N HN 0.677 nan 8.380 nan 0.000 0.485 24 K N 2.895 123.217 120.400 -0.130 0.000 2.281 24 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 24 K C 1.401 177.948 176.600 -0.089 0.000 1.046 24 K CA 1.038 57.272 56.287 -0.088 0.000 0.938 24 K CB 0.261 32.707 32.500 -0.090 0.000 0.737 24 K HN 0.529 nan 8.250 nan 0.000 0.458 25 L N -0.216 120.933 121.223 -0.123 0.000 2.168 25 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 25 L C 2.418 179.247 176.870 -0.069 0.000 1.078 25 L CA 1.249 56.030 54.840 -0.098 0.000 0.780 25 L CB -0.164 41.822 42.059 -0.122 0.000 0.939 25 L HN 0.258 nan 8.230 nan 0.000 0.451 26 T N -4.880 109.634 114.554 -0.067 0.000 3.022 26 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 26 T C 1.471 176.161 174.700 -0.017 0.000 1.060 26 T CA 0.507 62.585 62.100 -0.037 0.000 1.013 26 T CB 0.895 69.745 68.868 -0.031 0.000 0.982 26 T HN 0.397 nan 8.240 nan 0.000 0.508 27 G N 1.615 110.405 108.800 -0.017 0.000 2.225 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 27 G C -0.077 174.835 174.900 0.019 0.000 0.988 27 G CA 0.204 45.304 45.100 -0.001 0.000 0.625 27 G HN 0.850 nan 8.290 nan 0.000 0.527 28 E N 1.083 121.304 120.200 0.035 0.000 2.493 28 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 28 E C 0.466 177.113 176.600 0.078 0.000 0.999 28 E CA -0.253 56.185 56.400 0.063 0.000 0.934 28 E CB 0.419 30.164 29.700 0.076 0.000 0.940 28 E HN 0.186 nan 8.360 nan 0.000 0.473 29 V N 5.795 125.737 119.914 0.046 0.000 2.614 29 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 29 V C 0.517 176.642 176.094 0.052 0.000 1.049 29 V CA 0.009 62.287 62.300 -0.037 0.000 1.038 29 V CB 0.972 32.681 31.823 -0.189 0.000 0.980 29 V HN 0.591 nan 8.190 nan 0.000 0.481 30 V N 2.099 122.026 119.914 0.020 0.000 3.165 30 V HA 1.055 5.175 4.120 -0.000 0.000 0.309 30 V C -0.461 175.727 176.094 0.157 0.000 1.267 30 V CA -0.786 61.587 62.300 0.122 0.000 1.067 30 V CB 2.016 33.857 31.823 0.031 0.000 1.082 30 V HN 1.102 nan 8.190 nan 0.000 0.451 31 A N 1.250 124.206 122.820 0.227 0.000 2.343 31 A HA 0.894 5.214 4.320 -0.000 0.000 0.316 31 A C -1.017 176.682 177.584 0.192 0.000 1.104 31 A CA -0.629 51.558 52.037 0.250 0.000 0.768 31 A CB 1.212 20.375 19.000 0.271 0.000 1.213 31 A HN 1.020 nan 8.150 nan 0.000 0.456 32 L N 2.598 123.915 121.223 0.155 0.000 2.295 32 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 32 L C 0.226 177.258 176.870 0.271 0.000 1.018 32 L CA -0.247 54.683 54.840 0.149 0.000 0.841 32 L CB 1.387 43.467 42.059 0.036 0.000 1.218 32 L HN 0.707 nan 8.230 nan 0.000 0.424 33 K N 3.785 124.367 120.400 0.304 0.000 2.234 33 K HA 0.342 4.662 4.320 -0.000 0.000 0.282 33 K C -0.516 176.213 176.600 0.215 0.000 1.039 33 K CA -0.386 56.054 56.287 0.254 0.000 0.928 33 K CB 1.121 33.801 32.500 0.300 0.000 1.039 33 K HN 0.367 nan 8.250 nan 0.000 0.470 34 K N 3.864 124.379 120.400 0.191 0.000 2.221 34 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 34 K C -1.057 175.569 176.600 0.043 0.000 0.968 34 K CA -0.737 55.595 56.287 0.076 0.000 0.846 34 K CB 1.013 33.599 32.500 0.143 0.000 1.141 34 K HN 0.499 nan 8.250 nan 0.000 0.434 35 I N 2.744 123.266 120.570 -0.079 0.000 2.610 35 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 35 I C 0.437 176.509 176.117 -0.074 0.000 1.163 35 I CA -0.627 60.667 61.300 -0.010 0.000 1.044 35 I CB 2.166 40.176 38.000 0.017 0.000 1.251 35 I HN 0.629 nan 8.210 nan 0.000 0.424 36 R N 4.925 125.413 120.500 -0.020 0.000 2.317 36 R HA 0.432 4.772 4.340 -0.000 0.000 0.208 36 R C 0.144 176.442 176.300 -0.004 0.000 0.914 36 R CA -0.031 56.054 56.100 -0.025 0.000 1.060 36 R CB 0.201 30.501 30.300 0.001 0.000 1.015 36 R HN 0.585 nan 8.270 nan 0.000 0.498 37 L N -0.930 120.301 121.223 0.014 0.000 7.985 37 L HA -0.293 4.047 4.340 -0.000 0.000 0.056 37 L C -0.328 176.559 176.870 0.028 0.000 1.311 37 L CA 0.777 55.633 54.840 0.027 0.000 1.361 37 L CB -0.827 41.239 42.059 0.012 0.000 2.974 37 L HN 0.058 nan 8.230 nan 0.000 1.224 38 D N -1.080 119.333 120.400 0.022 0.000 3.453 38 D HA 0.206 4.846 4.640 -0.000 0.000 0.312 38 D C 1.003 177.311 176.300 0.013 0.000 1.349 38 D CA 0.670 54.681 54.000 0.019 0.000 0.739 38 D CB 0.322 41.136 40.800 0.022 0.000 1.312 38 D HN 0.738 nan 8.370 nan 0.000 0.628 39 T N -1.028 113.532 114.554 0.009 0.000 2.684 39 T HA -0.324 4.026 4.350 -0.000 0.000 0.259 39 T C 0.860 175.562 174.700 0.004 0.000 1.086 39 T CA 1.646 63.749 62.100 0.004 0.000 1.155 39 T CB -0.176 68.694 68.868 0.003 0.000 0.848 39 T HN 0.432 nan 8.240 nan 0.000 0.464 40 E N 1.657 121.861 120.200 0.005 0.000 3.846 40 E HA 0.411 4.761 4.350 -0.000 0.000 0.216 40 E C -0.399 176.205 176.600 0.006 0.000 1.092 40 E CA -0.566 55.837 56.400 0.005 0.000 1.370 40 E CB 0.639 30.342 29.700 0.005 0.000 1.227 40 E HN 0.643 nan 8.360 nan 0.000 0.442 41 T N -1.247 113.311 114.554 0.008 0.000 2.631 41 T HA 0.035 4.385 4.350 -0.000 0.000 0.261 41 T C 0.974 175.681 174.700 0.012 0.000 1.109 41 T CA -0.469 61.636 62.100 0.009 0.000 1.180 41 T CB 0.716 69.590 68.868 0.010 0.000 1.756 41 T HN 0.122 nan 8.240 nan 0.000 0.443 42 E N 1.142 121.351 120.200 0.014 0.000 2.187 42 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 42 E C 1.063 177.676 176.600 0.021 0.000 1.004 42 E CA 1.639 58.050 56.400 0.018 0.000 0.813 42 E CB -0.789 28.924 29.700 0.021 0.000 0.736 42 E HN 0.978 nan 8.360 nan 0.000 0.468 43 G N -0.574 108.239 108.800 0.022 0.000 2.548 43 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.208 43 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.208 43 G C -0.495 174.426 174.900 0.036 0.000 1.308 43 G CA -0.288 44.825 45.100 0.023 0.000 0.924 43 G HN 0.247 nan 8.290 nan 0.000 0.540 44 V N 3.797 123.735 119.914 0.040 0.000 2.493 44 V HA 0.309 4.429 4.120 -0.000 0.000 0.292 44 V C -0.891 175.247 176.094 0.074 0.000 1.016 44 V CA 0.133 62.469 62.300 0.060 0.000 1.097 44 V CB 0.680 32.539 31.823 0.060 0.000 0.947 44 V HN 0.706 nan 8.190 nan 0.000 0.479 45 P HA 0.070 nan 4.420 nan 0.000 0.268 45 P C 0.927 178.305 177.300 0.130 0.000 1.205 45 P CA 0.015 63.188 63.100 0.121 0.000 0.771 45 P CB 0.806 32.605 31.700 0.166 0.000 0.858 46 S N 1.802 117.561 115.700 0.098 0.000 2.400 46 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 46 S C 1.640 176.316 174.600 0.127 0.000 1.025 46 S CA 1.996 60.251 58.200 0.091 0.000 0.993 46 S CB -1.902 61.337 63.200 0.066 0.000 0.808 46 S HN 0.616 nan 8.310 nan 0.000 0.478 47 T N 1.912 116.574 114.554 0.179 0.000 2.788 47 T HA 0.088 4.438 4.350 -0.000 0.000 0.268 47 T C 2.072 176.982 174.700 0.350 0.000 1.044 47 T CA 1.149 63.404 62.100 0.257 0.000 1.139 47 T CB -0.783 68.212 68.868 0.212 0.000 0.867 47 T HN 0.599 nan 8.240 nan 0.000 0.454 48 A N 0.901 123.950 122.820 0.382 0.000 1.968 48 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 48 A C 2.333 179.907 177.584 -0.016 0.000 1.169 48 A CA 0.667 52.687 52.037 -0.028 0.000 0.638 48 A CB -0.691 18.236 19.000 -0.121 0.000 0.812 48 A HN 0.531 nan 8.150 nan 0.000 0.446 49 I N -1.165 119.437 120.570 0.053 0.000 2.286 49 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 49 I C 2.782 178.919 176.117 0.034 0.000 1.104 49 I CA 0.978 62.298 61.300 0.034 0.000 1.397 49 I CB -0.218 37.809 38.000 0.045 0.000 1.072 49 I HN 0.298 nan 8.210 nan 0.000 0.417 50 R N 0.364 120.901 120.500 0.061 0.000 2.062 50 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 50 R C 2.223 178.563 176.300 0.066 0.000 1.128 50 R CA 1.324 57.461 56.100 0.062 0.000 0.960 50 R CB -0.309 30.038 30.300 0.077 0.000 0.855 50 R HN 0.337 nan 8.270 nan 0.000 0.432 51 E N 1.034 121.287 120.200 0.088 0.000 2.038 51 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 51 E C 1.919 178.530 176.600 0.019 0.000 1.000 51 E CA 1.392 57.849 56.400 0.095 0.000 0.803 51 E CB -0.027 29.748 29.700 0.125 0.000 0.750 51 E HN 0.270 nan 8.360 nan 0.000 0.448 52 I N 0.869 121.419 120.570 -0.033 0.000 2.252 52 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 52 I C 2.741 178.815 176.117 -0.071 0.000 1.102 52 I CA 1.258 62.510 61.300 -0.081 0.000 1.385 52 I CB -0.322 37.612 38.000 -0.111 0.000 1.064 52 I HN 0.205 nan 8.210 nan 0.000 0.414 53 S N 1.283 116.959 115.700 -0.040 0.000 2.368 53 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 53 S C 1.985 176.566 174.600 -0.033 0.000 1.029 53 S CA 0.871 59.052 58.200 -0.031 0.000 0.988 53 S CB -0.814 62.379 63.200 -0.011 0.000 0.838 53 S HN 0.377 nan 8.310 nan 0.000 0.462 54 L N 0.062 121.270 121.223 -0.025 0.000 2.068 54 L HA 0.083 4.423 4.340 -0.000 0.000 0.204 54 L C 2.593 179.395 176.870 -0.114 0.000 1.076 54 L CA 0.560 55.382 54.840 -0.031 0.000 0.753 54 L CB -0.594 41.480 42.059 0.026 0.000 0.910 54 L HN 0.275 nan 8.230 nan 0.000 0.439 55 L N 0.999 122.120 121.223 -0.171 0.000 2.187 55 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 55 L C 2.417 179.178 176.870 -0.181 0.000 1.100 55 L CA 1.697 56.371 54.840 -0.277 0.000 0.765 55 L CB -0.733 41.202 42.059 -0.207 0.000 0.904 55 L HN 0.341 nan 8.230 nan 0.000 0.437 56 K N -1.465 118.862 120.400 -0.122 0.000 2.551 56 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 56 K C 0.962 177.530 176.600 -0.053 0.000 1.027 56 K CA 0.747 56.976 56.287 -0.095 0.000 1.059 56 K CB -0.005 32.441 32.500 -0.090 0.000 0.831 56 K HN 0.422 nan 8.250 nan 0.000 0.508 57 E N 0.779 120.955 120.200 -0.039 0.000 2.399 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.205 57 E C 0.119 176.762 176.600 0.071 0.000 0.906 57 E CA -0.086 56.329 56.400 0.024 0.000 0.998 57 E CB 0.369 30.091 29.700 0.036 0.000 1.002 57 E HN 0.232 nan 8.360 nan 0.000 0.501 58 L N 2.860 124.091 121.223 0.014 0.000 2.384 58 L HA 0.194 4.534 4.340 -0.000 0.000 0.258 58 L C -0.295 176.541 176.870 -0.057 0.000 1.266 58 L CA -0.268 54.641 54.840 0.114 0.000 1.162 58 L CB -0.645 41.373 42.059 -0.069 0.000 1.375 58 L HN -0.068 nan 8.230 nan 0.000 0.420 59 N N 1.588 120.262 118.700 -0.044 0.000 2.439 59 N HA 0.336 5.076 4.740 -0.000 0.000 0.249 59 N C -0.849 174.407 175.510 -0.423 0.000 1.003 59 N CA -0.298 52.649 53.050 -0.171 0.000 0.942 59 N CB 0.473 38.915 38.487 -0.074 0.000 1.115 59 N HN 0.415 nan 8.380 nan 0.000 0.505 60 H N 1.982 120.730 119.070 -0.538 0.000 3.085 60 H HA 0.260 4.816 4.556 -0.000 0.000 0.356 60 H C -2.131 172.998 175.328 -0.332 0.000 1.178 60 H CA -1.527 54.144 56.048 -0.628 0.000 1.214 60 H CB 1.931 31.015 29.762 -1.130 0.000 1.881 60 H HN 0.316 nan 8.280 nan 0.000 0.538 61 P HA -0.094 nan 4.420 nan 0.000 0.226 61 P C -0.279 177.018 177.300 -0.005 0.000 1.146 61 P CA 1.154 64.138 63.100 -0.194 0.000 0.773 61 P CB 0.217 31.754 31.700 -0.272 0.000 0.772 62 N N -0.878 117.997 118.700 0.291 0.000 2.235 62 N HA 0.254 4.994 4.740 -0.000 0.000 0.231 62 N C -0.092 175.441 175.510 0.039 0.000 1.177 62 N CA -0.140 52.996 53.050 0.144 0.000 0.874 62 N CB 0.444 38.994 38.487 0.104 0.000 1.097 62 N HN 0.124 nan 8.380 nan 0.000 0.518 63 I N 0.828 121.419 120.570 0.035 0.000 2.466 63 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 63 I C -0.110 176.033 176.117 0.043 0.000 1.026 63 I CA -1.138 60.195 61.300 0.055 0.000 1.078 63 I CB 2.209 40.193 38.000 -0.028 0.000 1.249 63 I HN -0.247 nan 8.210 nan 0.000 0.429 64 V N 6.407 126.385 119.914 0.107 0.000 2.752 64 V HA -0.093 4.027 4.120 -0.000 0.000 0.306 64 V C 0.667 176.818 176.094 0.095 0.000 1.099 64 V CA 0.332 62.697 62.300 0.108 0.000 1.240 64 V CB -0.045 31.872 31.823 0.157 0.000 0.887 64 V HN 0.627 nan 8.190 nan 0.000 0.499 65 K N 4.316 124.759 120.400 0.071 0.000 2.258 65 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 65 K C -0.492 176.090 176.600 -0.030 0.000 1.051 65 K CA -0.718 55.572 56.287 0.004 0.000 0.923 65 K CB 1.264 33.752 32.500 -0.020 0.000 1.046 65 K HN 0.452 nan 8.250 nan 0.000 0.474 66 L N 5.642 126.770 121.223 -0.159 0.000 2.295 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.288 66 L C 0.633 177.345 176.870 -0.263 0.000 1.079 66 L CA 0.299 54.885 54.840 -0.424 0.000 0.830 66 L CB 0.270 42.060 42.059 -0.447 0.000 1.200 66 L HN 0.708 nan 8.230 nan 0.000 0.438 67 L N 2.879 123.963 121.223 -0.232 0.000 2.131 67 L HA 0.219 4.559 4.340 -0.000 0.000 0.206 67 L C 0.256 177.056 176.870 -0.117 0.000 1.087 67 L CA 0.572 55.341 54.840 -0.119 0.000 0.767 67 L CB -0.167 41.864 42.059 -0.047 0.000 0.917 67 L HN 0.671 nan 8.230 nan 0.000 0.441 68 D N -2.556 117.743 120.400 -0.168 0.000 2.710 68 D HA 0.371 5.011 4.640 -0.000 0.000 0.276 68 D C -1.552 174.645 176.300 -0.172 0.000 1.267 68 D CA -0.267 53.659 54.000 -0.124 0.000 0.772 68 D CB 2.248 43.031 40.800 -0.030 0.000 1.299 68 D HN -0.343 nan 8.370 nan 0.000 0.421 69 V N 2.127 121.953 119.914 -0.146 0.000 2.525 69 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 69 V C -0.465 175.557 176.094 -0.121 0.000 1.034 69 V CA -0.748 61.441 62.300 -0.185 0.000 0.863 69 V CB 1.588 33.239 31.823 -0.286 0.000 0.999 69 V HN 0.438 nan 8.190 nan 0.000 0.423 70 I N 4.552 125.118 120.570 -0.006 0.000 2.312 70 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 70 I C -0.223 175.999 176.117 0.175 0.000 1.008 70 I CA -0.342 61.028 61.300 0.117 0.000 1.226 70 I CB 0.934 39.065 38.000 0.218 0.000 1.371 70 I HN 0.546 nan 8.210 nan 0.000 0.468 71 H N 4.671 123.798 119.070 0.094 0.000 2.488 71 H HA 0.507 5.063 4.556 -0.000 0.000 0.322 71 H C 0.272 175.647 175.328 0.079 0.000 1.078 71 H CA -0.195 55.891 56.048 0.062 0.000 1.260 71 H CB 1.450 31.229 29.762 0.029 0.000 1.425 71 H HN 0.666 nan 8.280 nan 0.000 0.471 72 T N -0.967 113.713 114.554 0.210 0.000 2.864 72 T HA 0.200 4.550 4.350 -0.000 0.000 0.289 72 T C 1.160 175.886 174.700 0.043 0.000 1.082 72 T CA -0.918 61.258 62.100 0.127 0.000 1.009 72 T CB 1.986 70.958 68.868 0.173 0.000 1.234 72 T HN 0.583 nan 8.240 nan 0.000 0.526 73 E N 0.204 120.418 120.200 0.022 0.000 2.153 73 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 73 E C 1.058 177.653 176.600 -0.007 0.000 0.988 73 E CA 1.254 57.648 56.400 -0.010 0.000 0.811 73 E CB -0.011 29.687 29.700 -0.002 0.000 0.746 73 E HN 0.606 nan 8.360 nan 0.000 0.466 74 N N -0.371 118.337 118.700 0.013 0.000 2.171 74 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 74 N C -0.562 174.938 175.510 -0.017 0.000 1.184 74 N CA 0.062 53.114 53.050 0.004 0.000 0.888 74 N CB 1.268 39.764 38.487 0.015 0.000 1.038 74 N HN -0.056 nan 8.380 nan 0.000 0.517 75 K N 0.686 121.067 120.400 -0.031 0.000 2.508 75 K HA 0.469 4.789 4.320 -0.000 0.000 0.260 75 K C -1.681 174.808 176.600 -0.185 0.000 0.949 75 K CA -0.489 55.694 56.287 -0.173 0.000 0.834 75 K CB 2.712 35.028 32.500 -0.306 0.000 1.365 75 K HN -0.132 nan 8.250 nan 0.000 0.437 76 L N 3.793 124.840 121.223 -0.294 0.000 2.376 76 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 76 L C -1.668 174.992 176.870 -0.350 0.000 0.987 76 L CA -0.763 53.990 54.840 -0.145 0.000 0.828 76 L CB 0.873 42.919 42.059 -0.022 0.000 1.249 76 L HN 0.664 nan 8.230 nan 0.000 0.409 77 Y N 4.870 125.171 120.300 0.001 0.000 2.335 77 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 77 Y C -0.153 175.700 175.900 -0.078 0.000 0.977 77 Y CA -0.697 57.391 58.100 -0.020 0.000 1.114 77 Y CB 1.678 40.120 38.460 -0.031 0.000 1.182 77 Y HN 0.311 nan 8.280 nan 0.000 0.463 78 L N 4.839 126.100 121.223 0.063 0.000 2.265 78 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 78 L C -0.765 176.050 176.870 -0.093 0.000 1.033 78 L CA -0.985 53.807 54.840 -0.080 0.000 0.814 78 L CB 1.065 43.136 42.059 0.020 0.000 1.203 78 L HN 0.361 nan 8.230 nan 0.000 0.423 79 V N 4.367 124.123 119.914 -0.263 0.000 2.348 79 V HA 0.338 4.458 4.120 -0.000 0.000 0.270 79 V C -0.091 175.804 176.094 -0.332 0.000 1.037 79 V CA -0.118 62.048 62.300 -0.223 0.000 0.872 79 V CB 0.660 32.372 31.823 -0.186 0.000 1.002 79 V HN 0.376 nan 8.190 nan 0.000 0.464 80 F N 2.461 122.392 119.950 -0.033 0.000 2.483 80 F HA 0.478 5.005 4.527 -0.000 0.000 0.329 80 F C 0.755 176.571 175.800 0.026 0.000 1.064 80 F CA -1.090 56.907 58.000 -0.005 0.000 0.986 80 F CB 1.213 40.216 39.000 0.005 0.000 1.218 80 F HN 0.592 nan 8.300 nan 0.000 0.484 81 E N 1.112 121.439 120.200 0.211 0.000 2.373 81 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 81 E C -1.242 175.471 176.600 0.189 0.000 1.032 81 E CA -0.421 56.077 56.400 0.162 0.000 0.889 81 E CB 0.741 30.504 29.700 0.104 0.000 0.984 81 E HN 0.460 nan 8.360 nan 0.000 0.425 82 F N 4.005 123.969 119.950 0.023 0.000 2.420 82 F HA 0.365 4.892 4.527 -0.000 0.000 0.352 82 F C -1.096 174.638 175.800 -0.109 0.000 1.108 82 F CA -0.511 57.459 58.000 -0.049 0.000 1.162 82 F CB 0.500 39.445 39.000 -0.091 0.000 1.118 82 F HN 0.421 nan 8.300 nan 0.000 0.510 83 L N 6.638 127.289 121.223 -0.953 0.000 2.386 83 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 83 L C 0.428 176.693 176.870 -1.009 0.000 0.993 83 L CA -0.752 53.691 54.840 -0.663 0.000 0.819 83 L CB 1.884 43.778 42.059 -0.275 0.000 1.294 83 L HN 0.672 nan 8.230 nan 0.000 0.414 84 H N 0.042 118.834 119.070 -0.464 0.000 2.256 84 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 84 H C 0.088 175.318 175.328 -0.164 0.000 1.071 84 H CA 1.207 57.108 56.048 -0.245 0.000 1.280 84 H CB -0.004 29.750 29.762 -0.014 0.000 1.370 84 H HN 0.486 nan 8.280 nan 0.000 0.490 85 Q N 0.080 119.891 119.800 0.018 0.000 2.495 85 Q HA 0.316 4.655 4.340 -0.000 0.000 0.283 85 Q C -1.031 174.940 176.000 -0.050 0.000 1.097 85 Q CA -0.991 54.818 55.803 0.010 0.000 0.836 85 Q CB 2.204 31.001 28.738 0.098 0.000 1.426 85 Q HN 0.396 nan 8.270 nan 0.000 0.459 86 D N -1.002 119.384 120.400 -0.023 0.000 2.350 86 D HA 0.205 4.845 4.640 -0.000 0.000 0.238 86 D C 0.519 176.823 176.300 0.007 0.000 0.989 86 D CA -0.739 53.230 54.000 -0.052 0.000 0.921 86 D CB 0.949 41.715 40.800 -0.057 0.000 1.297 86 D HN 0.388 nan 8.370 nan 0.000 0.490 87 L N 0.095 121.302 121.223 -0.026 0.000 2.043 87 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 87 L C 2.293 179.248 176.870 0.142 0.000 1.075 87 L CA 1.593 56.471 54.840 0.062 0.000 0.752 87 L CB -0.261 41.800 42.059 0.003 0.000 0.891 87 L HN 0.624 nan 8.230 nan 0.000 0.432 88 K N -0.154 120.289 120.400 0.072 0.000 2.015 88 K HA -0.249 4.071 4.320 -0.000 0.000 0.216 88 K C 2.115 178.766 176.600 0.085 0.000 1.052 88 K CA 1.742 58.075 56.287 0.076 0.000 0.937 88 K CB 0.101 32.625 32.500 0.040 0.000 0.719 88 K HN 0.065 nan 8.250 nan 0.000 0.446 89 K N -0.032 120.417 120.400 0.081 0.000 2.103 89 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 89 K C 1.956 178.614 176.600 0.096 0.000 1.052 89 K CA 1.021 57.352 56.287 0.072 0.000 0.945 89 K CB -0.609 31.926 32.500 0.059 0.000 0.722 89 K HN 0.207 nan 8.250 nan 0.000 0.443 90 F N 1.938 121.895 119.950 0.013 0.000 2.065 90 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 90 F C 2.159 177.978 175.800 0.031 0.000 1.112 90 F CA 1.652 59.666 58.000 0.024 0.000 1.212 90 F CB -0.275 38.757 39.000 0.052 0.000 0.975 90 F HN -0.100 nan 8.300 nan 0.000 0.476 91 M N -0.082 119.543 119.600 0.041 0.000 2.149 91 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 91 M C 1.753 177.984 176.300 -0.116 0.000 1.064 91 M CA 1.804 57.065 55.300 -0.066 0.000 1.102 91 M CB -0.668 31.980 32.600 0.080 0.000 1.369 91 M HN 0.084 nan 8.290 nan 0.000 0.408 92 D N 0.711 121.079 120.400 -0.054 0.000 2.123 92 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 92 D C 1.805 178.049 176.300 -0.094 0.000 0.992 92 D CA 1.664 55.635 54.000 -0.048 0.000 0.833 92 D CB -0.127 40.667 40.800 -0.010 0.000 0.954 92 D HN 0.363 nan 8.370 nan 0.000 0.455 93 A N -0.040 122.695 122.820 -0.143 0.000 2.208 93 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 93 A C 1.778 179.217 177.584 -0.242 0.000 1.161 93 A CA 0.303 52.242 52.037 -0.164 0.000 0.782 93 A CB 0.007 18.918 19.000 -0.147 0.000 0.816 93 A HN 0.021 nan 8.150 nan 0.000 0.477 94 S N 1.035 116.543 115.700 -0.320 0.000 2.840 94 S HA 0.391 4.860 4.470 -0.000 0.000 0.235 94 S C 0.916 175.420 174.600 -0.160 0.000 0.968 94 S CA 0.179 58.191 58.200 -0.313 0.000 1.026 94 S CB -0.782 62.186 63.200 -0.388 0.000 0.788 94 S HN 0.723 nan 8.310 nan 0.000 0.487 95 A N 0.923 123.671 122.820 -0.120 0.000 2.603 95 A HA 0.272 4.592 4.320 -0.000 0.000 0.235 95 A C 1.090 178.639 177.584 -0.059 0.000 1.035 95 A CA 0.126 52.120 52.037 -0.073 0.000 0.755 95 A CB -0.453 18.515 19.000 -0.055 0.000 0.954 95 A HN 0.501 nan 8.150 nan 0.000 0.511 96 L N 0.723 121.919 121.223 -0.045 0.000 3.604 96 L HA -0.409 3.931 4.340 -0.000 0.000 0.053 96 L C 2.146 178.994 176.870 -0.036 0.000 4.343 96 L CA 2.917 57.736 54.840 -0.034 0.000 0.628 96 L CB -2.491 39.554 42.059 -0.024 0.000 3.503 96 L HN 0.933 nan 8.230 nan 0.000 0.843 97 T N -0.102 114.429 114.554 -0.039 0.000 2.374 97 T HA -0.033 4.317 4.350 -0.000 0.000 0.217 97 T C 1.025 175.707 174.700 -0.030 0.000 1.488 97 T CA 3.115 65.194 62.100 -0.035 0.000 1.061 97 T CB -1.304 67.524 68.868 -0.067 0.000 0.819 97 T HN 2.075 nan 8.240 nan 0.000 0.445 98 G N 0.591 109.362 108.800 -0.047 0.000 2.862 98 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 98 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 98 G C -0.503 174.396 174.900 -0.002 0.000 1.134 98 G CA -0.547 44.538 45.100 -0.025 0.000 0.791 98 G HN 0.765 nan 8.290 nan 0.000 0.592 99 I N 3.784 124.377 120.570 0.038 0.000 2.505 99 I HA 0.158 4.327 4.170 -0.000 0.000 0.287 99 I C -1.478 174.685 176.117 0.076 0.000 1.104 99 I CA -1.411 59.954 61.300 0.108 0.000 1.387 99 I CB 0.812 38.950 38.000 0.229 0.000 1.404 99 I HN 0.233 nan 8.210 nan 0.000 0.528 100 P HA -0.061 nan 4.420 nan 0.000 0.266 100 P C 0.658 177.984 177.300 0.043 0.000 1.195 100 P CA -0.310 62.812 63.100 0.037 0.000 0.768 100 P CB 0.633 32.347 31.700 0.023 0.000 0.838 101 L N 7.103 128.359 121.223 0.055 0.000 2.064 101 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 101 L C -0.920 175.978 176.870 0.046 0.000 1.077 101 L CA 2.659 57.552 54.840 0.088 0.000 0.766 101 L CB -2.063 40.050 42.059 0.090 0.000 0.890 101 L HN 0.438 nan 8.230 nan 0.000 0.435 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.873 179.129 177.300 -0.074 0.000 1.150 102 P CA 1.250 64.320 63.100 -0.051 0.000 0.837 102 P CB -0.037 31.635 31.700 -0.046 0.000 0.786 103 L N -1.510 119.650 121.223 -0.106 0.000 2.209 103 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 103 L C 2.037 178.745 176.870 -0.270 0.000 1.094 103 L CA 1.310 55.969 54.840 -0.302 0.000 0.790 103 L CB -0.784 41.067 42.059 -0.347 0.000 0.932 103 L HN -0.122 nan 8.230 nan 0.000 0.447 104 I N -0.508 120.065 120.570 0.005 0.000 2.202 104 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 104 I C 2.453 178.749 176.117 0.299 0.000 1.091 104 I CA 1.341 62.770 61.300 0.215 0.000 1.368 104 I CB -0.334 37.857 38.000 0.319 0.000 1.058 104 I HN 0.263 nan 8.210 nan 0.000 0.410 105 K N 0.644 121.184 120.400 0.233 0.000 2.097 105 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 105 K C 2.341 179.110 176.600 0.282 0.000 1.049 105 K CA 1.795 58.211 56.287 0.215 0.000 0.933 105 K CB -0.079 32.284 32.500 -0.229 0.000 0.717 105 K HN 0.128 nan 8.250 nan 0.000 0.442 106 S N -0.485 115.298 115.700 0.138 0.000 2.348 106 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 106 S C 1.907 176.694 174.600 0.312 0.000 1.033 106 S CA 0.956 59.254 58.200 0.163 0.000 1.010 106 S CB -0.407 62.807 63.200 0.024 0.000 0.891 106 S HN 0.402 nan 8.310 nan 0.000 0.442 107 Y N 1.606 121.973 120.300 0.111 0.000 2.128 107 Y HA -0.003 4.547 4.550 -0.000 0.000 0.284 107 Y C 2.420 178.371 175.900 0.084 0.000 1.154 107 Y CA 0.379 58.520 58.100 0.068 0.000 1.149 107 Y CB -1.110 37.383 38.460 0.056 0.000 0.976 107 Y HN 0.270 nan 8.280 nan 0.000 0.505 108 L N -1.461 119.965 121.223 0.339 0.000 2.083 108 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 108 L C 2.335 179.296 176.870 0.152 0.000 1.083 108 L CA 1.436 56.422 54.840 0.245 0.000 0.752 108 L CB -0.567 41.667 42.059 0.291 0.000 0.899 108 L HN 0.137 nan 8.230 nan 0.000 0.433 109 F N 0.987 120.894 119.950 -0.073 0.000 2.102 109 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 109 F C 2.677 178.343 175.800 -0.224 0.000 1.105 109 F CA 1.670 59.396 58.000 -0.456 0.000 1.239 109 F CB -0.382 38.379 39.000 -0.398 0.000 0.991 109 F HN 0.161 nan 8.300 nan 0.000 0.474 110 Q N -0.159 119.588 119.800 -0.087 0.000 2.084 110 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 110 Q C 2.369 178.282 176.000 -0.146 0.000 0.978 110 Q CA 1.760 57.495 55.803 -0.114 0.000 0.844 110 Q CB -0.381 28.360 28.738 0.005 0.000 0.898 110 Q HN 0.436 nan 8.270 nan 0.000 0.426 111 L N 0.313 121.468 121.223 -0.113 0.000 2.046 111 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 111 L C 2.333 179.108 176.870 -0.159 0.000 1.077 111 L CA 0.994 55.759 54.840 -0.124 0.000 0.747 111 L CB -0.461 41.547 42.059 -0.084 0.000 0.896 111 L HN 0.227 nan 8.230 nan 0.000 0.432 112 L N -0.855 120.258 121.223 -0.183 0.000 2.083 112 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 112 L C 2.726 179.457 176.870 -0.232 0.000 1.083 112 L CA 1.226 55.954 54.840 -0.187 0.000 0.752 112 L CB -0.500 41.441 42.059 -0.197 0.000 0.899 112 L HN 0.309 nan 8.230 nan 0.000 0.433 113 Q N -0.288 119.320 119.800 -0.319 0.000 2.020 113 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 113 Q C 2.332 178.153 176.000 -0.299 0.000 0.982 113 Q CA 1.624 57.280 55.803 -0.245 0.000 0.838 113 Q CB -0.483 28.141 28.738 -0.190 0.000 0.899 113 Q HN 0.611 nan 8.270 nan 0.000 0.423 114 G N 0.720 109.292 108.800 -0.380 0.000 2.422 114 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 114 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 114 G C 1.332 176.062 174.900 -0.283 0.000 1.140 114 G CA 0.169 44.916 45.100 -0.588 0.000 0.775 114 G HN 0.205 nan 8.290 nan 0.000 0.545 115 L N 0.398 121.493 121.223 -0.213 0.000 2.131 115 L HA 0.125 4.465 4.340 -0.000 0.000 0.206 115 L C 3.134 179.800 176.870 -0.339 0.000 1.087 115 L CA 1.316 56.004 54.840 -0.253 0.000 0.767 115 L CB -0.381 41.541 42.059 -0.227 0.000 0.917 115 L HN 0.321 nan 8.230 nan 0.000 0.441 116 A N -0.430 122.291 122.820 -0.165 0.000 1.933 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 116 A C 2.070 179.680 177.584 0.044 0.000 1.175 116 A CA 1.450 53.466 52.037 -0.035 0.000 0.628 116 A CB -0.827 18.179 19.000 0.010 0.000 0.814 116 A HN 0.496 nan 8.150 nan 0.000 0.444 117 F N 0.170 120.035 119.950 -0.143 0.000 2.134 117 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 117 F C 2.465 178.254 175.800 -0.018 0.000 1.097 117 F CA 1.781 59.731 58.000 -0.084 0.000 1.264 117 F CB -0.477 38.332 39.000 -0.317 0.000 1.001 117 F HN 0.295 nan 8.300 nan 0.000 0.479 118 C N 0.115 119.486 119.300 0.118 0.000 2.429 118 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 118 C C 2.716 177.863 174.990 0.263 0.000 1.262 118 C CA 1.191 60.306 59.018 0.162 0.000 1.733 118 C CB -1.516 26.346 27.740 0.203 0.000 2.010 118 C HN 0.516 nan 8.230 nan 0.000 0.483 119 H N 0.333 119.550 119.070 0.244 0.000 2.423 119 H HA -0.035 4.521 4.556 -0.000 0.000 0.297 119 H C 2.435 177.914 175.328 0.253 0.000 1.075 119 H CA 1.511 57.758 56.048 0.332 0.000 1.342 119 H CB -0.699 29.212 29.762 0.247 0.000 1.395 119 H HN 0.390 nan 8.280 nan 0.000 0.530 120 S N 0.158 116.001 115.700 0.238 0.000 2.481 120 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 120 S C 0.430 174.967 174.600 -0.105 0.000 0.996 120 S CA 0.664 58.899 58.200 0.058 0.000 0.942 120 S CB -0.091 63.104 63.200 -0.008 0.000 0.768 120 S HN 0.557 nan 8.310 nan 0.000 0.520 121 H N 0.926 119.883 119.070 -0.188 0.000 2.507 121 H HA 0.334 4.889 4.556 -0.000 0.000 0.281 121 H C 0.077 175.300 175.328 -0.176 0.000 1.160 121 H CA -0.787 55.131 56.048 -0.216 0.000 0.981 121 H CB -0.388 29.204 29.762 -0.283 0.000 1.665 121 H HN 0.187 nan 8.280 nan 0.000 0.554 122 R N -1.221 119.150 120.500 -0.214 0.000 3.118 122 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 122 R C -1.419 174.705 176.300 -0.293 0.000 0.884 122 R CA 0.334 55.946 56.100 -0.814 0.000 0.601 122 R CB -3.034 26.707 30.300 -0.933 0.000 1.009 122 R HN 0.151 nan 8.270 nan 0.000 0.478 123 V N 1.704 121.851 119.914 0.387 0.000 2.483 123 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 123 V C 0.271 176.766 176.094 0.667 0.000 1.027 123 V CA -0.850 61.742 62.300 0.487 0.000 0.855 123 V CB 1.830 33.852 31.823 0.331 0.000 0.995 123 V HN 0.370 nan 8.190 nan 0.000 0.424 124 L N 4.307 125.850 121.223 0.533 0.000 2.289 124 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 124 L C 1.360 178.410 176.870 0.299 0.000 1.049 124 L CA -0.582 54.474 54.840 0.360 0.000 0.804 124 L CB 1.176 43.366 42.059 0.218 0.000 1.195 124 L HN 0.746 nan 8.230 nan 0.000 0.428 125 H N 4.677 123.846 119.070 0.165 0.000 2.343 125 H HA 0.029 4.585 4.556 -0.000 0.000 0.303 125 H C 0.760 176.073 175.328 -0.025 0.000 1.068 125 H CA 1.190 57.211 56.048 -0.044 0.000 1.359 125 H CB 0.532 30.167 29.762 -0.212 0.000 1.402 125 H HN 0.593 nan 8.280 nan 0.000 0.515 126 R N -0.015 120.638 120.500 0.255 0.000 3.953 126 R HA -0.192 4.148 4.340 -0.000 0.000 0.340 126 R C -0.630 175.773 176.300 0.172 0.000 1.195 126 R CA 1.062 57.268 56.100 0.176 0.000 0.929 126 R CB -1.488 28.900 30.300 0.146 0.000 1.402 126 R HN 0.328 nan 8.270 nan 0.000 0.540 127 D N -0.016 120.589 120.400 0.340 0.000 3.118 127 D HA 0.222 4.862 4.640 -0.000 0.000 0.352 127 D C -0.604 175.681 176.300 -0.025 0.000 1.498 127 D CA -0.187 53.918 54.000 0.174 0.000 0.759 127 D CB 0.378 41.261 40.800 0.139 0.000 1.251 127 D HN 0.091 nan 8.370 nan 0.000 0.504 128 L N 1.707 122.815 121.223 -0.192 0.000 2.380 128 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 128 L C 0.345 176.967 176.870 -0.413 0.000 1.138 128 L CA 0.294 54.903 54.840 -0.385 0.000 0.832 128 L CB 0.611 42.467 42.059 -0.338 0.000 1.124 128 L HN 0.090 nan 8.230 nan 0.000 0.454 129 K N 1.708 121.810 120.400 -0.497 0.000 2.703 129 K HA 0.257 4.577 4.320 -0.000 0.000 0.285 129 K C -2.863 173.498 176.600 -0.399 0.000 1.014 129 K CA -1.322 54.500 56.287 -0.775 0.000 0.858 129 K CB 0.861 32.912 32.500 -0.748 0.000 1.467 129 K HN -0.047 nan 8.250 nan 0.000 0.383 130 P HA -0.185 nan 4.420 nan 0.000 0.221 130 P C 0.955 178.197 177.300 -0.096 0.000 1.145 130 P CA 0.987 64.018 63.100 -0.116 0.000 0.795 130 P CB 0.198 31.899 31.700 0.001 0.000 0.775 131 Q N -0.571 119.168 119.800 -0.102 0.000 2.119 131 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 131 Q C 1.366 177.307 176.000 -0.099 0.000 0.972 131 Q CA 1.208 56.963 55.803 -0.080 0.000 0.847 131 Q CB -0.754 27.939 28.738 -0.074 0.000 0.903 131 Q HN 0.329 nan 8.270 nan 0.000 0.433 132 N N -0.058 118.565 118.700 -0.128 0.000 2.461 132 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 132 N C -0.252 175.173 175.510 -0.141 0.000 1.134 132 N CA 0.251 53.228 53.050 -0.122 0.000 0.878 132 N CB 0.345 38.761 38.487 -0.118 0.000 0.972 132 N HN 0.174 nan 8.380 nan 0.000 0.456 133 L N 1.416 122.545 121.223 -0.157 0.000 2.316 133 L HA 0.441 4.781 4.340 -0.000 0.000 0.280 133 L C -0.445 176.326 176.870 -0.166 0.000 1.006 133 L CA -0.481 54.256 54.840 -0.172 0.000 0.836 133 L CB 1.519 43.458 42.059 -0.200 0.000 1.221 133 L HN -0.238 nan 8.230 nan 0.000 0.418 134 L N 5.148 126.277 121.223 -0.156 0.000 2.307 134 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 134 L C 0.057 176.811 176.870 -0.194 0.000 1.051 134 L CA -0.632 54.112 54.840 -0.161 0.000 0.804 134 L CB 1.506 43.476 42.059 -0.149 0.000 1.197 134 L HN 0.562 nan 8.230 nan 0.000 0.431 135 I N 0.081 120.532 120.570 -0.199 0.000 2.750 135 I HA 0.615 4.785 4.170 -0.000 0.000 0.308 135 I C -0.664 175.405 176.117 -0.080 0.000 1.016 135 I CA -0.690 60.475 61.300 -0.224 0.000 1.098 135 I CB 1.967 39.747 38.000 -0.367 0.000 1.279 135 I HN 0.650 nan 8.210 nan 0.000 0.454 136 N N 1.346 120.016 118.700 -0.050 0.000 2.619 136 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 136 N C 0.054 175.497 175.510 -0.111 0.000 1.279 136 N CA -0.685 52.380 53.050 0.026 0.000 0.867 136 N CB 0.755 39.297 38.487 0.092 0.000 1.329 136 N HN 0.668 nan 8.380 nan 0.000 0.557 137 T N -1.846 112.540 114.554 -0.281 0.000 3.380 137 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 137 T C 0.236 174.889 174.700 -0.078 0.000 1.082 137 T CA 0.188 62.155 62.100 -0.220 0.000 0.968 137 T CB -0.234 68.431 68.868 -0.337 0.000 1.027 137 T HN 0.496 nan 8.240 nan 0.000 0.575 138 E N 0.386 120.565 120.200 -0.035 0.000 2.676 138 E HA 0.282 4.632 4.350 -0.000 0.000 0.222 138 E C 1.317 177.929 176.600 0.020 0.000 0.968 138 E CA 0.140 56.540 56.400 -0.000 0.000 1.090 138 E CB 0.616 30.321 29.700 0.009 0.000 1.066 138 E HN 0.558 nan 8.360 nan 0.000 0.496 139 G N 0.942 109.762 108.800 0.033 0.000 2.141 139 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 139 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 139 G C 0.390 175.380 174.900 0.150 0.000 0.984 139 G CA 0.183 45.333 45.100 0.083 0.000 0.660 139 G HN 0.451 nan 8.290 nan 0.000 0.525 140 A N -0.486 122.378 122.820 0.073 0.000 2.295 140 A HA 0.907 5.227 4.320 -0.000 0.000 0.318 140 A C -0.190 177.341 177.584 -0.088 0.000 1.134 140 A CA -0.218 51.836 52.037 0.029 0.000 0.827 140 A CB 1.357 20.358 19.000 0.001 0.000 1.136 140 A HN 1.368 nan 8.150 nan 0.000 0.493 141 I N 0.214 120.692 120.570 -0.155 0.000 2.647 141 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 141 I C -1.059 174.958 176.117 -0.166 0.000 1.078 141 I CA -0.568 60.547 61.300 -0.310 0.000 1.048 141 I CB 1.952 39.565 38.000 -0.645 0.000 1.239 141 I HN 0.728 nan 8.210 nan 0.000 0.421 142 K N 6.951 127.264 120.400 -0.146 0.000 2.502 142 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 142 K C -1.504 175.062 176.600 -0.057 0.000 0.938 142 K CA -0.777 55.468 56.287 -0.069 0.000 0.819 142 K CB 2.344 34.829 32.500 -0.026 0.000 1.333 142 K HN 0.455 nan 8.250 nan 0.000 0.434 143 L N 1.932 123.153 121.223 -0.002 0.000 2.426 143 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 143 L C 0.252 177.236 176.870 0.189 0.000 1.169 143 L CA -0.109 54.738 54.840 0.012 0.000 0.836 143 L CB 0.657 42.741 42.059 0.042 0.000 1.112 143 L HN 0.806 nan 8.230 nan 0.000 0.465 144 A N 1.373 124.265 122.820 0.120 0.000 2.524 144 A HA 0.540 4.860 4.320 -0.000 0.000 0.286 144 A C -0.674 177.008 177.584 0.164 0.000 1.203 144 A CA -0.432 51.721 52.037 0.194 0.000 0.736 144 A CB 1.160 20.176 19.000 0.027 0.000 1.322 144 A HN 0.726 nan 8.150 nan 0.000 0.424 145 D N -1.484 118.991 120.400 0.125 0.000 3.205 145 D HA -0.158 4.481 4.640 -0.000 0.000 0.227 145 D C -0.765 175.488 176.300 -0.078 0.000 1.171 145 D CA 0.691 54.725 54.000 0.057 0.000 0.929 145 D CB -1.180 39.622 40.800 0.003 0.000 0.900 145 D HN 0.422 nan 8.370 nan 0.000 0.404 146 F N 0.403 120.297 119.950 -0.094 0.000 2.777 146 F HA 0.356 4.883 4.527 -0.000 0.000 0.291 146 F C 2.182 177.932 175.800 -0.084 0.000 1.187 146 F CA 0.249 58.117 58.000 -0.220 0.000 1.406 146 F CB 0.364 39.303 39.000 -0.102 0.000 0.982 146 F HN 0.350 nan 8.300 nan 0.000 0.509 147 G N -0.258 108.595 108.800 0.089 0.000 2.421 147 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 147 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 147 G C 1.526 176.468 174.900 0.070 0.000 1.143 147 G CA 0.337 45.528 45.100 0.150 0.000 0.784 147 G HN 0.271 nan 8.290 nan 0.000 0.541 148 L N 0.626 121.842 121.223 -0.012 0.000 2.567 148 L HA 0.417 4.757 4.340 -0.000 0.000 0.225 148 L C 1.825 178.700 176.870 0.009 0.000 1.119 148 L CA 0.230 55.072 54.840 0.003 0.000 0.871 148 L CB -0.839 41.218 42.059 -0.004 0.000 1.036 148 L HN 0.236 nan 8.230 nan 0.000 0.459 149 A N 1.309 124.109 122.820 -0.033 0.000 2.429 149 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 149 A C 0.380 178.020 177.584 0.093 0.000 1.088 149 A CA 0.024 52.081 52.037 0.033 0.000 0.784 149 A CB 0.252 19.326 19.000 0.123 0.000 1.038 149 A HN 0.487 nan 8.150 nan 0.000 0.501 150 R N -0.556 120.017 120.500 0.122 0.000 2.633 150 R HA 0.561 4.901 4.340 -0.000 0.000 0.255 150 R C -0.933 175.425 176.300 0.097 0.000 1.106 150 R CA 0.224 56.360 56.100 0.060 0.000 0.959 150 R CB 0.569 30.852 30.300 -0.028 0.000 1.259 150 R HN 1.311 nan 8.270 nan 0.000 0.453 151 A N 4.216 127.058 122.820 0.037 0.000 2.454 151 A HA 0.495 4.815 4.320 -0.000 0.000 0.260 151 A C -0.298 177.279 177.584 -0.012 0.000 1.106 151 A CA -0.359 51.693 52.037 0.025 0.000 0.780 151 A CB -0.451 18.530 19.000 -0.032 0.000 1.044 151 A HN 0.611 nan 8.150 nan 0.000 0.498 152 F N 1.741 121.658 119.950 -0.055 0.000 2.461 152 F HA 0.865 5.392 4.527 -0.000 0.000 0.332 152 F C 0.521 176.352 175.800 0.051 0.000 1.073 152 F CA -1.034 56.949 58.000 -0.030 0.000 1.017 152 F CB 0.647 39.706 39.000 0.098 0.000 1.301 152 F HN 0.617 nan 8.300 nan 0.000 0.492 153 G N -0.389 108.568 108.800 0.261 0.000 2.511 153 G HA2 0.577 4.537 3.960 -0.000 0.000 0.318 153 G HA3 0.577 4.537 3.960 -0.000 0.000 0.318 153 G C -2.038 172.949 174.900 0.146 0.000 1.210 153 G CA -1.031 44.128 45.100 0.098 0.000 0.969 153 G HN 0.665 nan 8.290 nan 0.000 0.484 154 V N 3.240 123.180 119.914 0.044 0.000 2.304 154 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 154 V C -1.279 174.816 176.094 0.002 0.000 1.018 154 V CA -0.997 61.329 62.300 0.043 0.000 0.814 154 V CB 0.783 32.617 31.823 0.019 0.000 1.021 154 V HN 0.796 nan 8.190 nan 0.000 0.440 155 P HA 0.363 nan 4.420 nan 0.000 0.274 155 P C -0.064 177.201 177.300 -0.059 0.000 1.246 155 P CA -0.241 62.824 63.100 -0.058 0.000 0.795 155 P CB 1.343 32.958 31.700 -0.141 0.000 1.006 156 V N 1.364 121.224 119.914 -0.090 0.000 3.237 156 V HA 0.096 4.216 4.120 -0.000 0.000 0.305 156 V C 1.203 177.070 176.094 -0.378 0.000 1.096 156 V CA 0.047 62.284 62.300 -0.105 0.000 1.130 156 V CB 0.575 32.314 31.823 -0.140 0.000 1.048 156 V HN 0.630 nan 8.190 nan 0.000 0.484 157 R N 0.714 120.906 120.500 -0.514 0.000 2.943 157 R HA 0.461 4.801 4.340 -0.000 0.000 0.246 157 R C -0.661 175.275 176.300 -0.606 0.000 1.201 157 R CA -0.712 55.166 56.100 -0.371 0.000 1.056 157 R CB 1.672 31.943 30.300 -0.049 0.000 1.243 157 R HN 0.708 nan 8.270 nan 0.000 0.498 158 T N 2.074 116.529 114.554 -0.165 0.000 2.737 158 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 158 T C -0.902 173.682 174.700 -0.193 0.000 0.922 158 T CA 0.206 62.179 62.100 -0.212 0.000 1.079 158 T CB -0.078 68.725 68.868 -0.108 0.000 0.892 158 T HN 0.193 nan 8.240 nan 0.000 0.514 162 E N -0.204 120.055 120.200 0.098 0.000 3.301 162 E HA 0.013 4.363 4.350 -0.000 0.000 0.171 162 E C -0.252 176.361 176.600 0.021 0.000 2.011 162 E CA 1.231 57.607 56.400 -0.041 0.000 0.763 162 E CB -1.988 27.601 29.700 -0.185 0.000 1.050 162 E HN 0.861 nan 8.360 nan 0.000 0.342 163 V N -2.354 117.539 119.914 -0.035 0.000 3.102 163 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 163 V C 0.520 176.594 176.094 -0.033 0.000 1.135 163 V CA -0.953 61.340 62.300 -0.012 0.000 1.022 163 V CB 2.508 34.325 31.823 -0.010 0.000 1.056 163 V HN 0.647 nan 8.190 nan 0.000 0.436 164 V N -0.886 119.036 119.914 0.014 0.000 3.393 164 V HA -0.145 3.975 4.120 -0.000 0.000 0.487 164 V C 0.289 176.423 176.094 0.066 0.000 0.682 164 V CA 0.468 62.801 62.300 0.055 0.000 2.033 164 V CB -1.499 30.365 31.823 0.069 0.000 2.477 164 V HN 1.322 nan 8.190 nan 0.000 0.503 165 T N 5.825 120.441 114.554 0.104 0.000 2.928 165 T HA 0.249 4.599 4.350 -0.000 0.000 0.305 165 T C 1.107 175.882 174.700 0.125 0.000 1.035 165 T CA 0.403 62.552 62.100 0.082 0.000 1.145 165 T CB 0.861 69.797 68.868 0.113 0.000 0.963 165 T HN 0.852 nan 8.240 nan 0.000 0.545 166 L N 3.400 124.636 121.223 0.020 0.000 2.026 166 L HA -0.199 4.141 4.340 -0.000 0.000 0.231 166 L C 1.981 178.959 176.870 0.181 0.000 1.095 166 L CA 2.181 57.053 54.840 0.054 0.000 0.810 166 L CB -0.839 41.228 42.059 0.012 0.000 0.909 166 L HN 0.791 nan 8.230 nan 0.000 0.444 167 W N -1.144 120.110 121.300 -0.077 0.000 2.331 167 W HA -0.219 4.441 4.660 -0.000 0.000 0.291 167 W C 2.238 178.563 176.519 -0.323 0.000 1.214 167 W CA 1.132 58.321 57.345 -0.261 0.000 1.228 167 W CB -1.256 27.881 29.460 -0.539 0.000 1.135 167 W HN 0.341 nan 8.180 nan 0.000 0.537 168 Y N -1.088 119.445 120.300 0.388 0.000 2.555 168 Y HA 0.269 4.819 4.550 -0.000 0.000 0.259 168 Y C 1.244 177.359 175.900 0.358 0.000 1.179 168 Y CA -0.605 57.714 58.100 0.365 0.000 1.230 168 Y CB -0.446 38.154 38.460 0.234 0.000 1.146 168 Y HN -0.326 nan 8.280 nan 0.000 0.526 169 R N 1.640 122.323 120.500 0.305 0.000 2.390 169 R HA 0.581 4.921 4.340 -0.000 0.000 0.291 169 R C 0.074 176.313 176.300 -0.101 0.000 1.070 169 R CA -0.230 55.935 56.100 0.108 0.000 1.014 169 R CB 0.537 30.846 30.300 0.014 0.000 1.007 169 R HN 0.228 nan 8.270 nan 0.000 0.466 170 A N 5.716 128.364 122.820 -0.288 0.000 2.351 170 A HA 0.278 4.598 4.320 -0.000 0.000 0.257 170 A C -1.610 175.591 177.584 -0.638 0.000 1.087 170 A CA -1.417 50.117 52.037 -0.838 0.000 0.798 170 A CB 0.265 19.020 19.000 -0.409 0.000 1.033 170 A HN 0.723 nan 8.150 nan 0.000 0.488 171 P HA -0.183 nan 4.420 nan 0.000 0.218 171 P C 0.663 178.039 177.300 0.126 0.000 1.148 171 P CA 1.507 64.474 63.100 -0.222 0.000 0.822 171 P CB 0.159 31.853 31.700 -0.009 0.000 0.784 172 E N 0.262 120.558 120.200 0.160 0.000 2.058 172 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 172 E C 2.253 178.941 176.600 0.147 0.000 0.997 172 E CA 1.192 57.778 56.400 0.311 0.000 0.801 172 E CB -0.832 29.015 29.700 0.245 0.000 0.746 172 E HN 0.285 nan 8.360 nan 0.000 0.450 173 I N 0.667 121.246 120.570 0.016 0.000 2.202 173 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 173 I C 2.262 178.363 176.117 -0.026 0.000 1.091 173 I CA 1.010 62.289 61.300 -0.035 0.000 1.368 173 I CB -0.332 37.569 38.000 -0.166 0.000 1.058 173 I HN 0.085 nan 8.210 nan 0.000 0.410 174 L N 0.351 121.541 121.223 -0.055 0.000 2.127 174 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 174 L C 2.188 179.061 176.870 0.005 0.000 1.089 174 L CA 1.189 55.994 54.840 -0.058 0.000 0.757 174 L CB -0.455 41.535 42.059 -0.115 0.000 0.899 174 L HN 0.293 nan 8.230 nan 0.000 0.434 175 L N 0.066 121.324 121.223 0.060 0.000 2.627 175 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 175 L C 1.264 178.164 176.870 0.051 0.000 1.144 175 L CA 0.262 55.155 54.840 0.088 0.000 0.892 175 L CB -0.785 41.327 42.059 0.088 0.000 1.039 175 L HN 0.472 nan 8.230 nan 0.000 0.442 176 G N 0.179 109.003 108.800 0.042 0.000 2.305 176 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 176 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 176 G C 0.302 175.224 174.900 0.037 0.000 1.036 176 G CA 0.020 45.145 45.100 0.041 0.000 0.887 176 G HN 0.389 nan 8.290 nan 0.000 0.505 177 C N -0.374 118.962 119.300 0.060 0.000 2.662 177 C HA 0.274 4.734 4.460 -0.000 0.000 0.420 177 C C 2.249 177.238 174.990 -0.001 0.000 1.314 177 C CA 0.363 59.407 59.018 0.043 0.000 1.963 177 C CB 1.032 28.849 27.740 0.127 0.000 2.686 177 C HN 0.746 nan 8.230 nan 0.000 0.609 178 K N 0.988 121.296 120.400 -0.154 0.000 2.044 178 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 178 K C -0.381 175.931 176.600 -0.480 0.000 1.049 178 K CA 1.768 57.796 56.287 -0.431 0.000 0.927 178 K CB -0.032 31.972 32.500 -0.828 0.000 0.713 178 K HN 0.742 nan 8.250 nan 0.000 0.443 179 Y N -0.493 119.805 120.300 -0.004 0.000 2.409 179 Y HA 0.299 4.849 4.550 -0.000 0.000 0.343 179 Y C -0.490 175.432 175.900 0.036 0.000 0.973 179 Y CA -1.484 56.556 58.100 -0.100 0.000 1.064 179 Y CB 1.284 39.669 38.460 -0.124 0.000 1.207 179 Y HN 0.025 nan 8.280 nan 0.000 0.452 180 Y N -0.591 119.783 120.300 0.124 0.000 2.662 180 Y HA 0.929 5.479 4.550 -0.000 0.000 0.335 180 Y C -0.162 175.764 175.900 0.043 0.000 1.066 180 Y CA -1.075 57.080 58.100 0.092 0.000 1.116 180 Y CB 1.687 40.202 38.460 0.092 0.000 1.308 180 Y HN 0.590 nan 8.280 nan 0.000 0.502 181 S N -1.750 114.099 115.700 0.249 0.000 3.127 181 S HA 0.194 4.664 4.470 -0.000 0.000 0.314 181 S C 0.818 175.339 174.600 -0.131 0.000 1.238 181 S CA -0.201 57.969 58.200 -0.049 0.000 1.074 181 S CB 0.338 63.449 63.200 -0.149 0.000 1.417 181 S HN 1.247 nan 8.310 nan 0.000 0.597 182 T N -0.180 114.096 114.554 -0.463 0.000 2.751 182 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 182 T C 1.985 176.550 174.700 -0.224 0.000 1.045 182 T CA 2.132 63.841 62.100 -0.653 0.000 1.142 182 T CB -1.379 66.925 68.868 -0.939 0.000 0.851 182 T HN 1.269 nan 8.240 nan 0.000 0.474 183 A N 1.612 124.394 122.820 -0.064 0.000 2.019 183 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 183 A C 2.745 180.414 177.584 0.142 0.000 1.164 183 A CA 1.730 53.806 52.037 0.065 0.000 0.644 183 A CB -1.076 17.967 19.000 0.071 0.000 0.805 183 A HN 0.948 nan 8.150 nan 0.000 0.449 184 V N -1.643 118.341 119.914 0.117 0.000 2.343 184 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 184 V C 1.671 177.885 176.094 0.200 0.000 1.051 184 V CA 2.508 64.889 62.300 0.135 0.000 1.036 184 V CB -0.808 31.035 31.823 0.034 0.000 0.654 184 V HN 0.425 nan 8.190 nan 0.000 0.451 185 D N 0.515 121.032 120.400 0.194 0.000 2.183 185 D HA -0.021 4.619 4.640 -0.000 0.000 0.203 185 D C 2.174 178.601 176.300 0.211 0.000 0.969 185 D CA 1.275 55.403 54.000 0.212 0.000 0.842 185 D CB -0.092 40.881 40.800 0.288 0.000 0.957 185 D HN 0.433 nan 8.370 nan 0.000 0.484 186 I N 0.257 120.968 120.570 0.234 0.000 2.493 186 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 186 I C 2.237 178.485 176.117 0.218 0.000 1.160 186 I CA 0.570 61.990 61.300 0.199 0.000 1.445 186 I CB -0.749 37.360 38.000 0.182 0.000 1.086 186 I HN 0.262 nan 8.210 nan 0.000 0.433 187 W N 1.947 123.311 121.300 0.106 0.000 2.379 187 W HA -0.178 4.482 4.660 -0.000 0.000 0.307 187 W C 2.447 179.067 176.519 0.169 0.000 1.200 187 W CA 1.469 58.890 57.345 0.125 0.000 1.297 187 W CB -0.167 29.358 29.460 0.108 0.000 1.140 187 W HN 0.075 nan 8.180 nan 0.000 0.507 188 S N 1.348 117.268 115.700 0.366 0.000 2.383 188 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 188 S C 1.678 176.379 174.600 0.168 0.000 1.030 188 S CA 1.433 59.819 58.200 0.310 0.000 1.002 188 S CB -0.652 62.675 63.200 0.212 0.000 0.829 188 S HN 0.126 nan 8.310 nan 0.000 0.467 189 L N 1.583 122.866 121.223 0.100 0.000 2.109 189 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 189 L C 2.431 179.356 176.870 0.092 0.000 1.086 189 L CA 1.428 56.308 54.840 0.065 0.000 0.760 189 L CB -1.366 40.720 42.059 0.044 0.000 0.910 189 L HN 0.356 nan 8.230 nan 0.000 0.437 190 G N -1.680 107.141 108.800 0.035 0.000 2.422 190 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 190 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 190 G C 1.625 176.499 174.900 -0.044 0.000 1.146 190 G CA 1.015 46.119 45.100 0.007 0.000 0.769 190 G HN 0.478 nan 8.290 nan 0.000 0.547 191 C N 0.268 119.519 119.300 -0.082 0.000 2.446 191 C HA 0.122 4.582 4.460 -0.000 0.000 0.277 191 C C 2.794 177.843 174.990 0.099 0.000 1.275 191 C CA 0.256 59.244 59.018 -0.052 0.000 1.727 191 C CB -0.914 26.891 27.740 0.108 0.000 2.010 191 C HN 0.461 nan 8.230 nan 0.000 0.486 192 I N 0.214 120.902 120.570 0.197 0.000 2.394 192 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 192 I C 2.407 178.641 176.117 0.195 0.000 1.136 192 I CA 1.290 62.701 61.300 0.184 0.000 1.425 192 I CB -0.469 37.583 38.000 0.087 0.000 1.079 192 I HN 0.253 nan 8.210 nan 0.000 0.425 193 F N 2.179 122.131 119.950 0.003 0.000 2.075 193 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 193 F C 2.477 178.244 175.800 -0.054 0.000 1.113 193 F CA 1.365 59.360 58.000 -0.009 0.000 1.218 193 F CB -0.888 38.082 39.000 -0.051 0.000 0.984 193 F HN 0.018 nan 8.300 nan 0.000 0.472 194 A N -0.042 122.625 122.820 -0.255 0.000 1.940 194 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 194 A C 2.281 179.718 177.584 -0.246 0.000 1.176 194 A CA 1.793 53.575 52.037 -0.425 0.000 0.631 194 A CB -1.096 17.633 19.000 -0.451 0.000 0.814 194 A HN 0.590 nan 8.150 nan 0.000 0.446 195 E N -0.733 119.396 120.200 -0.118 0.000 2.110 195 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 195 E C 2.014 178.625 176.600 0.020 0.000 0.988 195 E CA 1.183 57.557 56.400 -0.042 0.000 0.804 195 E CB -0.183 29.552 29.700 0.059 0.000 0.745 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.090 119.561 119.600 0.085 0.000 2.175 196 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 196 M C 2.204 178.554 176.300 0.083 0.000 1.063 196 M CA 0.876 56.263 55.300 0.145 0.000 1.119 196 M CB 0.098 32.854 32.600 0.260 0.000 1.377 196 M HN 0.101 nan 8.290 nan 0.000 0.415 197 V N 0.078 119.995 119.914 0.005 0.000 2.239 197 V HA -0.221 3.899 4.120 -0.000 0.000 0.242 197 V C 2.556 178.607 176.094 -0.070 0.000 1.038 197 V CA 2.389 64.660 62.300 -0.048 0.000 1.002 197 V CB -1.215 30.502 31.823 -0.176 0.000 0.641 197 V HN 0.593 nan 8.190 nan 0.000 0.449 198 T N -2.742 111.741 114.554 -0.118 0.000 3.085 198 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 198 T C 1.238 175.886 174.700 -0.085 0.000 1.127 198 T CA 0.571 62.599 62.100 -0.120 0.000 1.103 198 T CB -0.275 68.487 68.868 -0.176 0.000 0.921 198 T HN 0.483 nan 8.240 nan 0.000 0.510 199 R N 0.400 120.869 120.500 -0.052 0.000 4.000 199 R HA -0.165 4.174 4.340 -0.000 0.000 0.362 199 R C -0.480 175.795 176.300 -0.042 0.000 1.183 199 R CA 1.296 57.379 56.100 -0.028 0.000 1.011 199 R CB -1.611 28.671 30.300 -0.031 0.000 1.501 199 R HN 0.743 nan 8.270 nan 0.000 0.553 200 R N -0.896 119.554 120.500 -0.083 0.000 2.725 200 R HA 0.743 5.083 4.340 -0.000 0.000 0.277 200 R C -0.605 175.589 176.300 -0.176 0.000 0.987 200 R CA -0.398 55.633 56.100 -0.116 0.000 0.901 200 R CB 1.381 31.593 30.300 -0.146 0.000 1.207 200 R HN 0.067 nan 8.270 nan 0.000 0.463 201 A N 2.900 125.584 122.820 -0.226 0.000 2.546 201 A HA 0.045 4.365 4.320 -0.000 0.000 0.243 201 A C 0.944 178.246 177.584 -0.471 0.000 1.063 201 A CA -0.432 51.395 52.037 -0.349 0.000 0.757 201 A CB 0.086 18.660 19.000 -0.710 0.000 0.991 201 A HN 0.921 nan 8.150 nan 0.000 0.503 202 L N 1.426 122.344 121.223 -0.507 0.000 2.005 202 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 202 L C 0.056 176.430 176.870 -0.827 0.000 1.072 202 L CA 1.389 55.776 54.840 -0.755 0.000 0.744 202 L CB -0.104 41.346 42.059 -1.014 0.000 0.895 202 L HN 0.742 nan 8.230 nan 0.000 0.433 203 F N 0.691 120.408 119.950 -0.389 0.000 2.449 203 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 203 F C -1.975 173.444 175.800 -0.636 0.000 1.245 203 F CA -2.776 55.002 58.000 -0.369 0.000 1.193 203 F CB 0.165 39.068 39.000 -0.163 0.000 1.425 203 F HN -0.018 nan 8.300 nan 0.000 0.544 204 P HA 0.114 nan 4.420 nan 0.000 0.226 204 P C 0.648 177.664 177.300 -0.474 0.000 1.783 204 P CA 0.312 62.511 63.100 -1.502 0.000 0.980 204 P CB 0.217 31.128 31.700 -1.315 0.000 1.967 205 G N 0.992 109.717 108.800 -0.125 0.000 2.606 205 G HA2 0.071 4.031 3.960 -0.000 0.000 0.252 205 G HA3 0.071 4.031 3.960 -0.000 0.000 0.252 205 G C 0.328 175.374 174.900 0.244 0.000 1.206 205 G CA -0.260 44.878 45.100 0.064 0.000 0.861 205 G HN 0.139 nan 8.290 nan 0.000 0.561 206 D N -1.421 119.047 120.400 0.113 0.000 2.449 206 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 206 D C 1.023 177.339 176.300 0.027 0.000 1.094 206 D CA 0.617 54.675 54.000 0.097 0.000 0.846 206 D CB 0.741 41.579 40.800 0.063 0.000 1.003 206 D HN 0.455 nan 8.370 nan 0.000 0.504 207 S N -1.183 114.510 115.700 -0.011 0.000 2.656 207 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 207 S C 0.677 175.221 174.600 -0.093 0.000 1.168 207 S CA -0.761 57.407 58.200 -0.055 0.000 0.817 207 S CB 2.043 65.199 63.200 -0.073 0.000 1.146 207 S HN -0.163 nan 8.310 nan 0.000 0.475 208 E N -0.184 119.945 120.200 -0.119 0.000 2.106 208 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 208 E C 1.493 177.933 176.600 -0.266 0.000 0.984 208 E CA 1.103 57.407 56.400 -0.159 0.000 0.806 208 E CB -0.275 29.344 29.700 -0.136 0.000 0.750 208 E HN 0.535 nan 8.360 nan 0.000 0.458 209 I N 1.756 122.139 120.570 -0.312 0.000 2.353 209 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 209 I C 1.887 177.605 176.117 -0.665 0.000 1.119 209 I CA 1.276 62.233 61.300 -0.571 0.000 1.417 209 I CB -0.052 37.626 38.000 -0.537 0.000 1.078 209 I HN -0.053 nan 8.210 nan 0.000 0.421 210 D N -0.353 119.837 120.400 -0.350 0.000 2.117 210 D HA -0.265 4.375 4.640 -0.000 0.000 0.197 210 D C 2.126 178.294 176.300 -0.219 0.000 0.987 210 D CA 1.316 55.189 54.000 -0.211 0.000 0.829 210 D CB -0.060 40.685 40.800 -0.092 0.000 0.961 210 D HN 0.323 nan 8.370 nan 0.000 0.460 211 Q N -0.019 119.647 119.800 -0.224 0.000 2.020 211 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 211 Q C 2.378 178.145 176.000 -0.389 0.000 0.982 211 Q CA 1.351 57.023 55.803 -0.218 0.000 0.838 211 Q CB -0.507 28.144 28.738 -0.145 0.000 0.899 211 Q HN 0.388 nan 8.270 nan 0.000 0.423 212 L N -0.674 120.231 121.223 -0.530 0.000 2.013 212 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 212 L C 2.178 178.491 176.870 -0.928 0.000 1.073 212 L CA 1.128 55.438 54.840 -0.883 0.000 0.753 212 L CB -0.543 40.902 42.059 -1.023 0.000 0.890 212 L HN 0.286 nan 8.230 nan 0.000 0.432 213 F N 0.300 119.805 119.950 -0.742 0.000 2.202 213 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 213 F C 2.678 178.104 175.800 -0.623 0.000 1.082 213 F CA 1.097 58.749 58.000 -0.580 0.000 1.313 213 F CB -0.871 37.983 39.000 -0.244 0.000 1.024 213 F HN 0.076 nan 8.300 nan 0.000 0.495 214 R N -0.161 120.172 120.500 -0.277 0.000 2.075 214 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 214 R C 2.309 178.439 176.300 -0.283 0.000 1.114 214 R CA 1.088 57.052 56.100 -0.227 0.000 0.972 214 R CB -0.496 29.754 30.300 -0.083 0.000 0.869 214 R HN 0.247 nan 8.270 nan 0.000 0.437 215 I N 0.503 120.753 120.570 -0.533 0.000 2.127 215 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 215 I C 1.930 178.013 176.117 -0.057 0.000 1.075 215 I CA 1.405 62.305 61.300 -0.667 0.000 1.334 215 I CB -0.272 37.375 38.000 -0.589 0.000 1.040 215 I HN 0.020 nan 8.210 nan 0.000 0.405 216 F N 1.004 120.891 119.950 -0.105 0.000 2.126 216 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 216 F C 2.657 178.352 175.800 -0.174 0.000 1.096 216 F CA 1.235 59.241 58.000 0.011 0.000 1.255 216 F CB -1.218 37.817 39.000 0.058 0.000 0.997 216 F HN -0.002 nan 8.300 nan 0.000 0.479 217 R N -0.666 119.590 120.500 -0.406 0.000 2.120 217 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 217 R C 1.953 178.163 176.300 -0.150 0.000 1.123 217 R CA 1.761 57.514 56.100 -0.577 0.000 0.975 217 R CB -0.523 29.301 30.300 -0.794 0.000 0.866 217 R HN 0.237 nan 8.270 nan 0.000 0.446 218 T N 0.182 114.724 114.554 -0.019 0.000 3.009 218 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 218 T C 1.480 176.243 174.700 0.105 0.000 1.063 218 T CA 0.664 62.799 62.100 0.058 0.000 1.139 218 T CB 0.268 69.261 68.868 0.208 0.000 0.890 218 T HN 0.121 nan 8.240 nan 0.000 0.471 219 L N 0.143 121.481 121.223 0.190 0.000 2.858 219 L HA 0.455 4.795 4.340 -0.000 0.000 0.251 219 L C 0.994 178.069 176.870 0.343 0.000 1.149 219 L CA -0.396 54.587 54.840 0.238 0.000 0.955 219 L CB 0.198 42.337 42.059 0.134 0.000 1.289 219 L HN 0.370 nan 8.230 nan 0.000 0.542 220 G N 0.464 109.462 108.800 0.329 0.000 2.705 220 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 220 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 220 G C -0.284 174.799 174.900 0.304 0.000 1.285 220 G CA -0.783 44.506 45.100 0.315 0.000 0.800 220 G HN -0.067 nan 8.290 nan 0.000 0.611 221 T N 4.618 119.254 114.554 0.137 0.000 2.799 221 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 221 T C -1.262 173.283 174.700 -0.258 0.000 0.947 221 T CA 0.205 62.121 62.100 -0.306 0.000 1.141 221 T CB 1.153 69.889 68.868 -0.221 0.000 0.891 221 T HN 0.662 nan 8.240 nan 0.000 0.533 222 P HA 0.254 nan 4.420 nan 0.000 0.271 222 P C -0.958 176.230 177.300 -0.186 0.000 1.218 222 P CA -0.384 62.506 63.100 -0.351 0.000 0.780 222 P CB 0.848 32.153 31.700 -0.659 0.000 0.901 223 D N -0.019 120.325 120.400 -0.093 0.000 2.687 223 D HA 0.185 4.825 4.640 -0.000 0.000 0.264 223 D C 0.900 177.151 176.300 -0.081 0.000 1.091 223 D CA -0.689 53.244 54.000 -0.112 0.000 1.123 223 D CB 0.236 41.001 40.800 -0.059 0.000 1.407 223 D HN 0.156 nan 8.370 nan 0.000 0.591 224 E N -0.461 119.674 120.200 -0.107 0.000 2.333 224 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 224 E C 1.918 178.526 176.600 0.012 0.000 1.007 224 E CA 0.597 56.956 56.400 -0.067 0.000 0.845 224 E CB -0.096 29.550 29.700 -0.090 0.000 0.766 224 E HN 0.347 nan 8.360 nan 0.000 0.507 225 V N 0.863 120.790 119.914 0.022 0.000 2.302 225 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 225 V C 2.463 178.613 176.094 0.095 0.000 1.036 225 V CA 1.559 63.889 62.300 0.050 0.000 1.020 225 V CB -0.484 31.363 31.823 0.039 0.000 0.657 225 V HN 0.196 nan 8.190 nan 0.000 0.453 226 V N -1.973 118.008 119.914 0.111 0.000 2.951 226 V HA 0.009 4.129 4.120 -0.000 0.000 0.255 226 V C 0.535 176.794 176.094 0.276 0.000 1.088 226 V CA 0.920 63.318 62.300 0.164 0.000 1.109 226 V CB 0.322 32.239 31.823 0.156 0.000 0.724 226 V HN 0.700 nan 8.190 nan 0.000 0.471 227 W N 2.253 123.558 121.300 0.009 0.000 2.073 227 W HA 0.514 5.173 4.660 -0.000 0.000 0.295 227 W C -3.224 173.285 176.519 -0.015 0.000 1.005 227 W CA -3.157 54.203 57.345 0.026 0.000 1.451 227 W CB 0.371 29.820 29.460 -0.017 0.000 1.515 227 W HN 0.149 nan 8.180 nan 0.000 0.341 228 P HA 0.166 nan 4.420 nan 0.000 0.253 228 P C 0.936 178.268 177.300 0.053 0.000 1.170 228 P CA 2.619 65.796 63.100 0.128 0.000 0.806 228 P CB 0.149 31.933 31.700 0.140 0.000 0.775 229 G N 1.452 110.175 108.800 -0.130 0.000 2.336 229 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.194 229 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.194 229 G C 0.915 175.533 174.900 -0.470 0.000 0.999 229 G CA 0.060 45.025 45.100 -0.225 0.000 0.669 229 G HN 0.333 nan 8.290 nan 0.000 0.482 230 V N 1.002 120.478 119.914 -0.731 0.000 2.231 230 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 230 V C 3.149 178.733 176.094 -0.851 0.000 1.058 230 V CA 3.519 65.251 62.300 -0.947 0.000 1.022 230 V CB -2.109 29.206 31.823 -0.847 0.000 0.640 230 V HN 1.174 nan 8.190 nan 0.000 0.445 231 T N -0.960 113.022 114.554 -0.953 0.000 2.996 231 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 231 T C 1.389 175.793 174.700 -0.495 0.000 1.126 231 T CA 1.741 63.165 62.100 -1.126 0.000 1.103 231 T CB -0.633 67.775 68.868 -0.767 0.000 0.870 231 T HN 0.632 nan 8.240 nan 0.000 0.528 232 S N 0.330 115.829 115.700 -0.334 0.000 2.539 232 S HA 0.432 4.902 4.470 -0.000 0.000 0.221 232 S C 0.542 175.066 174.600 -0.127 0.000 0.987 232 S CA -0.567 57.531 58.200 -0.171 0.000 0.929 232 S CB -0.137 62.978 63.200 -0.141 0.000 0.832 232 S HN 0.475 nan 8.310 nan 0.000 0.492 233 M N 2.042 121.551 119.600 -0.152 0.000 2.248 233 M HA 0.170 4.650 4.480 -0.000 0.000 0.337 233 M C -1.676 174.614 176.300 -0.016 0.000 1.121 233 M CA -1.760 53.485 55.300 -0.093 0.000 1.155 233 M CB -0.049 32.464 32.600 -0.146 0.000 1.514 233 M HN -0.126 nan 8.290 nan 0.000 0.452 234 P HA -0.205 nan 4.420 nan 0.000 0.217 234 P C 0.099 177.401 177.300 0.003 0.000 1.162 234 P CA 1.538 64.632 63.100 -0.010 0.000 0.901 234 P CB 0.138 31.832 31.700 -0.010 0.000 0.793 235 D N -3.501 116.917 120.400 0.029 0.000 2.342 235 D HA 0.038 4.678 4.640 -0.000 0.000 0.221 235 D C 0.009 176.337 176.300 0.047 0.000 1.101 235 D CA -0.136 53.887 54.000 0.038 0.000 0.837 235 D CB -0.762 40.069 40.800 0.052 0.000 0.938 235 D HN 0.232 nan 8.370 nan 0.000 0.508 236 Y N 1.948 122.201 120.300 -0.079 0.000 2.359 236 Y HA 0.248 4.797 4.550 -0.000 0.000 0.334 236 Y C -0.181 175.432 175.900 -0.479 0.000 1.058 236 Y CA -0.306 57.669 58.100 -0.208 0.000 1.244 236 Y CB 0.509 38.871 38.460 -0.163 0.000 1.187 236 Y HN -0.376 nan 8.280 nan 0.000 0.510 237 K N 8.395 127.714 120.400 -1.801 0.000 2.292 237 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 237 K C -2.203 173.698 176.600 -1.165 0.000 0.940 237 K CA -2.551 53.026 56.287 -1.184 0.000 0.811 237 K CB 1.580 33.467 32.500 -1.023 0.000 1.120 237 K HN 0.407 nan 8.250 nan 0.000 0.428 238 P HA -0.084 nan 4.420 nan 0.000 0.230 238 P C 0.424 177.633 177.300 -0.153 0.000 1.158 238 P CA 0.787 63.811 63.100 -0.127 0.000 0.769 238 P CB 0.296 31.984 31.700 -0.020 0.000 0.807 239 S N -1.645 113.930 115.700 -0.208 0.000 2.561 239 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 239 S C 0.727 175.349 174.600 0.035 0.000 0.977 239 S CA -0.311 57.843 58.200 -0.075 0.000 0.926 239 S CB -0.948 62.229 63.200 -0.039 0.000 0.769 239 S HN -0.121 nan 8.310 nan 0.000 0.533 240 F N 3.689 123.572 119.950 -0.113 0.000 2.623 240 F HA 0.260 4.787 4.527 -0.000 0.000 0.383 240 F C -2.238 173.411 175.800 -0.252 0.000 1.077 240 F CA -2.691 55.268 58.000 -0.069 0.000 1.268 240 F CB -0.683 38.283 39.000 -0.058 0.000 1.053 240 F HN 0.019 nan 8.300 nan 0.000 0.571 241 P HA 0.015 nan 4.420 nan 0.000 0.268 241 P C -0.727 176.153 177.300 -0.701 0.000 1.204 241 P CA -0.062 62.544 63.100 -0.823 0.000 0.768 241 P CB 0.479 31.133 31.700 -1.744 0.000 0.842 242 K N 3.653 123.757 120.400 -0.492 0.000 2.299 242 K HA 0.246 4.566 4.320 -0.000 0.000 0.268 242 K C -0.337 176.158 176.600 -0.175 0.000 1.075 242 K CA -0.009 56.148 56.287 -0.217 0.000 0.936 242 K CB 0.466 32.898 32.500 -0.113 0.000 1.228 242 K HN 0.529 nan 8.250 nan 0.000 0.454 243 W N 1.113 122.382 121.300 -0.052 0.000 2.381 243 W HA 0.383 5.043 4.660 -0.000 0.000 0.329 243 W C 0.582 177.111 176.519 0.016 0.000 1.157 243 W CA -0.944 56.395 57.345 -0.011 0.000 1.240 243 W CB 1.187 30.658 29.460 0.018 0.000 1.199 243 W HN 0.444 nan 8.180 nan 0.000 0.579 244 A N 3.146 126.122 122.820 0.260 0.000 2.386 244 A HA 0.260 4.580 4.320 -0.000 0.000 0.248 244 A C 0.307 178.002 177.584 0.184 0.000 1.082 244 A CA -0.415 51.724 52.037 0.170 0.000 0.789 244 A CB 0.223 19.295 19.000 0.120 0.000 1.025 244 A HN 0.694 nan 8.150 nan 0.000 0.490 245 R N 1.753 122.348 120.500 0.158 0.000 2.401 245 R HA 0.124 4.464 4.340 -0.000 0.000 0.299 245 R C 0.233 176.607 176.300 0.123 0.000 1.064 245 R CA -0.109 56.089 56.100 0.162 0.000 1.000 245 R CB 0.317 30.718 30.300 0.169 0.000 0.973 245 R HN 0.857 nan 8.270 nan 0.000 0.438 246 Q N 3.069 122.929 119.800 0.100 0.000 2.352 246 Q HA -0.048 4.291 4.340 -0.000 0.000 0.260 246 Q C -0.861 175.175 176.000 0.061 0.000 0.976 246 Q CA -0.124 55.709 55.803 0.050 0.000 0.881 246 Q CB 0.898 29.630 28.738 -0.010 0.000 1.235 246 Q HN 0.645 nan 8.270 nan 0.000 0.419 247 D N 2.499 122.925 120.400 0.044 0.000 2.472 247 D HA -0.089 4.551 4.640 -0.000 0.000 0.248 247 D C 0.333 176.661 176.300 0.045 0.000 1.174 247 D CA 0.264 54.303 54.000 0.065 0.000 0.883 247 D CB 0.274 41.095 40.800 0.036 0.000 1.149 247 D HN 0.528 nan 8.370 nan 0.000 0.488 248 F N 2.465 122.400 119.950 -0.025 0.000 2.147 248 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 248 F C 2.608 178.365 175.800 -0.072 0.000 1.084 248 F CA 1.858 59.827 58.000 -0.052 0.000 1.268 248 F CB -0.315 38.655 39.000 -0.050 0.000 1.009 248 F HN 0.518 nan 8.300 nan 0.000 0.486 249 S N -0.862 114.866 115.700 0.046 0.000 2.500 249 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 249 S C 1.713 176.254 174.600 -0.099 0.000 0.989 249 S CA 0.769 58.957 58.200 -0.020 0.000 0.951 249 S CB -0.397 62.809 63.200 0.010 0.000 0.759 249 S HN 0.373 nan 8.310 nan 0.000 0.523 250 K N 0.785 121.110 120.400 -0.125 0.000 2.356 250 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 250 K C 1.923 178.388 176.600 -0.225 0.000 1.037 250 K CA 0.499 56.702 56.287 -0.139 0.000 1.014 250 K CB -0.298 32.143 32.500 -0.098 0.000 0.815 250 K HN 0.338 nan 8.250 nan 0.000 0.507 251 V N 1.420 121.120 119.914 -0.357 0.000 2.295 251 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 251 V C 1.227 177.061 176.094 -0.433 0.000 1.049 251 V CA 1.240 63.245 62.300 -0.492 0.000 1.024 251 V CB -0.067 31.215 31.823 -0.902 0.000 0.648 251 V HN -0.057 nan 8.190 nan 0.000 0.447 252 V N 0.294 119.969 119.914 -0.399 0.000 2.383 252 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 252 V C -1.771 174.191 176.094 -0.221 0.000 1.001 252 V CA -0.953 61.152 62.300 -0.324 0.000 0.828 252 V CB 0.843 32.429 31.823 -0.395 0.000 1.069 252 V HN 0.283 nan 8.190 nan 0.000 0.451 253 P HA -0.133 nan 4.420 nan 0.000 0.217 253 P C -1.259 175.989 177.300 -0.087 0.000 1.158 253 P CA 1.799 64.830 63.100 -0.115 0.000 0.887 253 P CB -0.632 31.006 31.700 -0.102 0.000 0.792 254 P HA -0.030 nan 4.420 nan 0.000 0.230 254 P C 0.094 177.371 177.300 -0.038 0.000 1.158 254 P CA 0.600 63.666 63.100 -0.056 0.000 0.769 254 P CB -0.127 31.540 31.700 -0.055 0.000 0.807 255 L N 1.472 122.653 121.223 -0.069 0.000 2.371 255 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 255 L C 0.976 177.852 176.870 0.009 0.000 1.124 255 L CA -0.236 54.581 54.840 -0.038 0.000 0.816 255 L CB 0.007 41.985 42.059 -0.134 0.000 1.129 255 L HN 0.019 nan 8.230 nan 0.000 0.448 256 D N 2.346 122.784 120.400 0.064 0.000 2.356 256 D HA -0.063 4.577 4.640 -0.000 0.000 0.258 256 D C 0.606 176.952 176.300 0.077 0.000 1.279 256 D CA -0.368 53.680 54.000 0.079 0.000 1.016 256 D CB 0.530 41.404 40.800 0.124 0.000 1.107 256 D HN 0.649 nan 8.370 nan 0.000 0.544 257 E N -0.497 119.751 120.200 0.080 0.000 2.106 257 E HA -0.173 4.176 4.350 -0.000 0.000 0.192 257 E C 1.148 177.813 176.600 0.109 0.000 0.984 257 E CA 0.918 57.364 56.400 0.076 0.000 0.806 257 E CB 0.151 29.887 29.700 0.061 0.000 0.750 257 E HN 0.298 nan 8.360 nan 0.000 0.458 258 D N -0.275 120.223 120.400 0.163 0.000 2.077 258 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 258 D C 1.892 178.301 176.300 0.183 0.000 0.986 258 D CA 1.408 55.576 54.000 0.280 0.000 0.829 258 D CB -0.709 40.296 40.800 0.342 0.000 0.983 258 D HN 0.337 nan 8.370 nan 0.000 0.453 259 G N 0.798 109.654 108.800 0.093 0.000 2.450 259 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 259 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 259 G C 1.726 176.524 174.900 -0.169 0.000 1.130 259 G CA 0.349 45.232 45.100 -0.362 0.000 0.760 259 G HN 0.187 nan 8.290 nan 0.000 0.557 260 R N 0.214 120.696 120.500 -0.030 0.000 2.066 260 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 260 R C 2.942 179.209 176.300 -0.055 0.000 1.131 260 R CA 1.372 57.504 56.100 0.052 0.000 0.955 260 R CB -0.657 29.712 30.300 0.114 0.000 0.851 260 R HN 0.428 nan 8.270 nan 0.000 0.432 261 S N 1.106 116.783 115.700 -0.039 0.000 2.353 261 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 261 S C 1.980 176.495 174.600 -0.142 0.000 1.035 261 S CA 1.245 59.422 58.200 -0.039 0.000 1.025 261 S CB -0.268 63.053 63.200 0.202 0.000 0.902 261 S HN 0.201 nan 8.310 nan 0.000 0.440 262 L N 1.331 122.333 121.223 -0.369 0.000 1.989 262 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 262 L C 2.286 179.046 176.870 -0.182 0.000 1.071 262 L CA 1.908 56.439 54.840 -0.514 0.000 0.749 262 L CB -1.160 40.391 42.059 -0.846 0.000 0.890 262 L HN 0.474 nan 8.230 nan 0.000 0.431 263 L N -0.582 120.616 121.223 -0.042 0.000 2.042 263 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 263 L C 2.792 179.624 176.870 -0.062 0.000 1.076 263 L CA 2.162 57.051 54.840 0.083 0.000 0.749 263 L CB -0.962 41.175 42.059 0.131 0.000 0.893 263 L HN 0.622 nan 8.230 nan 0.000 0.432 264 S N -1.558 113.881 115.700 -0.435 0.000 2.399 264 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 264 S C 1.823 176.268 174.600 -0.258 0.000 1.022 264 S CA 1.269 58.982 58.200 -0.812 0.000 0.983 264 S CB -0.640 61.858 63.200 -1.170 0.000 0.803 264 S HN 0.688 nan 8.310 nan 0.000 0.480 265 Q N 0.306 120.033 119.800 -0.122 0.000 2.172 265 Q HA 0.150 4.490 4.340 -0.000 0.000 0.200 265 Q C 2.339 178.367 176.000 0.046 0.000 0.964 265 Q CA 1.204 57.017 55.803 0.016 0.000 0.855 265 Q CB -0.311 28.434 28.738 0.012 0.000 0.918 265 Q HN 0.607 nan 8.270 nan 0.000 0.444 266 M N 0.187 119.792 119.600 0.008 0.000 2.156 266 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 266 M C 1.447 177.745 176.300 -0.002 0.000 1.067 266 M CA 1.177 56.494 55.300 0.027 0.000 1.131 266 M CB -0.008 32.605 32.600 0.021 0.000 1.368 266 M HN 0.179 nan 8.290 nan 0.000 0.416 267 L N -0.531 120.636 121.223 -0.094 0.000 2.672 267 L HA 0.073 4.413 4.340 -0.000 0.000 0.236 267 L C 0.308 177.182 176.870 0.007 0.000 1.186 267 L CA -0.329 54.339 54.840 -0.286 0.000 0.977 267 L CB -1.055 40.822 42.059 -0.303 0.000 1.203 267 L HN 0.209 nan 8.230 nan 0.000 0.448 268 H N -1.231 117.852 119.070 0.022 0.000 2.929 268 H HA -0.041 4.515 4.556 -0.000 0.000 0.317 268 H C 0.732 176.081 175.328 0.036 0.000 1.031 268 H CA 0.299 56.353 56.048 0.010 0.000 1.466 268 H CB 0.651 30.409 29.762 -0.007 0.000 1.482 268 H HN 0.023 nan 8.280 nan 0.000 0.561 269 Y N 1.811 122.057 120.300 -0.089 0.000 2.014 269 Y HA -0.243 4.307 4.550 -0.000 0.000 0.270 269 Y C 1.458 176.837 175.900 -0.869 0.000 1.145 269 Y CA 1.998 59.902 58.100 -0.327 0.000 1.106 269 Y CB -0.402 37.934 38.460 -0.207 0.000 0.968 269 Y HN 0.687 nan 8.280 nan 0.000 0.484 270 D N 1.799 121.900 120.400 -0.499 0.000 2.389 270 D HA -0.032 4.608 4.640 -0.000 0.000 0.263 270 D C -1.725 174.430 176.300 -0.241 0.000 1.255 270 D CA -1.395 52.192 54.000 -0.689 0.000 0.914 270 D CB 0.859 41.580 40.800 -0.132 0.000 1.116 270 D HN 0.131 nan 8.370 nan 0.000 0.502 271 P HA -0.158 nan 4.420 nan 0.000 0.223 271 P C 0.890 178.184 177.300 -0.011 0.000 1.144 271 P CA 0.750 63.820 63.100 -0.051 0.000 0.783 271 P CB 0.398 32.114 31.700 0.027 0.000 0.771 272 N N -0.253 118.441 118.700 -0.010 0.000 2.409 272 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 272 N C 1.343 176.818 175.510 -0.057 0.000 1.032 272 N CA 0.873 53.923 53.050 0.001 0.000 0.898 272 N CB -0.066 38.446 38.487 0.041 0.000 0.971 272 N HN -0.136 nan 8.380 nan 0.000 0.441 273 K N -0.021 120.293 120.400 -0.144 0.000 2.355 273 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 273 K C 0.105 176.434 176.600 -0.452 0.000 1.039 273 K CA -0.108 55.974 56.287 -0.341 0.000 1.075 273 K CB 0.293 32.466 32.500 -0.545 0.000 0.870 273 K HN 0.128 nan 8.250 nan 0.000 0.540 274 R N 1.668 122.040 120.500 -0.214 0.000 2.489 274 R HA 0.141 4.481 4.340 -0.000 0.000 0.287 274 R C 0.095 176.380 176.300 -0.025 0.000 1.053 274 R CA -0.118 55.951 56.100 -0.051 0.000 1.036 274 R CB 0.163 30.518 30.300 0.090 0.000 0.966 274 R HN 0.058 nan 8.270 nan 0.000 0.432 275 I N 3.336 123.907 120.570 0.002 0.000 2.815 275 I HA -0.122 4.048 4.170 -0.000 0.000 0.291 275 I C 0.304 176.465 176.117 0.073 0.000 1.209 275 I CA 0.683 62.004 61.300 0.036 0.000 1.431 275 I CB 0.704 38.738 38.000 0.057 0.000 1.351 275 I HN 0.788 nan 8.210 nan 0.000 0.585 276 S N 5.785 121.535 115.700 0.083 0.000 2.610 276 S HA 0.454 4.924 4.470 -0.000 0.000 0.273 276 S C 0.940 175.617 174.600 0.128 0.000 1.274 276 S CA -0.261 58.008 58.200 0.115 0.000 1.023 276 S CB 1.774 65.039 63.200 0.108 0.000 0.962 276 S HN 0.800 nan 8.310 nan 0.000 0.523 277 A N 2.525 125.437 122.820 0.153 0.000 1.873 277 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 277 A C 2.140 179.770 177.584 0.076 0.000 1.193 277 A CA 1.951 54.046 52.037 0.097 0.000 0.629 277 A CB -1.081 17.955 19.000 0.060 0.000 0.826 277 A HN 0.974 nan 8.150 nan 0.000 0.447 278 K N -0.383 120.073 120.400 0.094 0.000 2.059 278 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 278 K C 2.033 178.690 176.600 0.095 0.000 1.050 278 K CA 1.680 58.017 56.287 0.082 0.000 0.927 278 K CB -0.349 32.208 32.500 0.096 0.000 0.714 278 K HN 0.401 nan 8.250 nan 0.000 0.447 279 A N 0.385 123.271 122.820 0.110 0.000 2.067 279 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 279 A C 2.144 179.837 177.584 0.182 0.000 1.156 279 A CA 1.264 53.377 52.037 0.127 0.000 0.683 279 A CB -0.345 18.719 19.000 0.107 0.000 0.808 279 A HN 0.477 nan 8.150 nan 0.000 0.455 280 A N -0.018 122.917 122.820 0.192 0.000 2.014 280 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 280 A C 1.990 179.829 177.584 0.425 0.000 1.163 280 A CA 1.088 53.301 52.037 0.293 0.000 0.652 280 A CB -0.533 18.608 19.000 0.235 0.000 0.808 280 A HN 0.468 nan 8.150 nan 0.000 0.449 281 L N -0.969 120.401 121.223 0.245 0.000 2.127 281 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 281 L C 2.471 179.609 176.870 0.446 0.000 1.089 281 L CA 1.087 56.082 54.840 0.259 0.000 0.757 281 L CB -0.339 41.754 42.059 0.057 0.000 0.899 281 L HN 0.419 nan 8.230 nan 0.000 0.434 282 A N -2.216 120.807 122.820 0.338 0.000 2.370 282 A HA 0.019 4.339 4.320 -0.000 0.000 0.238 282 A C 0.604 178.352 177.584 0.274 0.000 1.289 282 A CA -0.243 51.956 52.037 0.270 0.000 0.885 282 A CB -0.694 18.409 19.000 0.171 0.000 0.961 282 A HN 0.287 nan 8.150 nan 0.000 0.499 283 H N 0.490 119.751 119.070 0.318 0.000 2.562 283 H HA 0.211 4.767 4.556 -0.000 0.000 0.352 283 H C -1.989 173.432 175.328 0.156 0.000 1.125 283 H CA -1.465 54.713 56.048 0.217 0.000 1.379 283 H CB 1.493 31.382 29.762 0.211 0.000 1.464 283 H HN -0.001 nan 8.280 nan 0.000 0.563 284 P HA -0.142 nan 4.420 nan 0.000 0.225 284 P C 1.326 178.702 177.300 0.126 0.000 1.148 284 P CA 0.655 63.723 63.100 -0.054 0.000 0.779 284 P CB -0.179 31.424 31.700 -0.162 0.000 0.780 285 F N -0.158 119.931 119.950 0.231 0.000 2.161 285 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 285 F C 1.396 177.016 175.800 -0.298 0.000 1.089 285 F CA 1.475 59.385 58.000 -0.150 0.000 1.282 285 F CB -0.669 38.013 39.000 -0.530 0.000 1.010 285 F HN -0.173 nan 8.300 nan 0.000 0.485 286 F N 0.962 120.879 119.950 -0.054 0.000 2.797 286 F HA 0.067 4.594 4.527 -0.000 0.000 0.302 286 F C 2.295 177.884 175.800 -0.352 0.000 1.130 286 F CA 0.409 58.201 58.000 -0.348 0.000 1.387 286 F CB -1.329 37.458 39.000 -0.355 0.000 1.107 286 F HN 0.186 nan 8.300 nan 0.000 0.577 287 Q N 0.618 120.374 119.800 -0.073 0.000 2.297 287 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 287 Q C 0.010 175.944 176.000 -0.111 0.000 0.981 287 Q CA 2.126 57.883 55.803 -0.076 0.000 0.876 287 Q CB -0.653 28.057 28.738 -0.047 0.000 0.921 287 Q HN 0.423 nan 8.270 nan 0.000 0.446 288 D N -0.184 120.125 120.400 -0.152 0.000 2.469 288 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 288 D C 0.039 176.243 176.300 -0.161 0.000 1.135 288 D CA -0.421 53.498 54.000 -0.136 0.000 0.834 288 D CB 0.500 41.224 40.800 -0.127 0.000 1.009 288 D HN 0.075 nan 8.370 nan 0.000 0.507 289 V N 1.740 121.521 119.914 -0.223 0.000 2.752 289 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 289 V C 0.593 176.594 176.094 -0.154 0.000 1.099 289 V CA 1.250 63.411 62.300 -0.231 0.000 1.240 289 V CB 0.504 32.076 31.823 -0.418 0.000 0.887 289 V HN 0.576 nan 8.190 nan 0.000 0.499 290 T N 3.218 117.716 114.554 -0.094 0.000 2.604 290 T HA 0.505 4.855 4.350 -0.000 0.000 0.267 290 T C -0.267 174.424 174.700 -0.015 0.000 0.923 290 T CA -0.592 61.478 62.100 -0.050 0.000 1.077 290 T CB 1.458 70.297 68.868 -0.048 0.000 1.392 290 T HN 0.575 nan 8.240 nan 0.000 0.531 291 K N 1.504 121.900 120.400 -0.007 0.000 3.146 291 K HA 0.400 4.720 4.320 -0.000 0.000 0.168 291 K C -2.799 173.795 176.600 -0.009 0.000 1.075 291 K CA -1.659 54.634 56.287 0.010 0.000 0.843 291 K CB 0.328 32.847 32.500 0.032 0.000 1.002 291 K HN 0.332 nan 8.250 nan 0.000 0.597 292 P HA -0.112 nan 4.420 nan 0.000 0.261 292 P C -0.969 176.310 177.300 -0.034 0.000 1.173 292 P CA -0.052 63.022 63.100 -0.042 0.000 0.760 292 P CB 0.782 32.436 31.700 -0.077 0.000 0.783 293 V N 6.426 126.338 119.914 -0.002 0.000 2.311 293 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 293 V C -1.491 174.631 176.094 0.047 0.000 1.022 293 V CA -1.453 60.857 62.300 0.017 0.000 0.830 293 V CB 0.889 32.726 31.823 0.022 0.000 1.012 293 V HN 0.623 nan 8.190 nan 0.000 0.452 294 P HA 0.237 nan 4.420 nan 0.000 0.275 294 P C -0.731 176.684 177.300 0.191 0.000 1.227 294 P CA -0.233 62.957 63.100 0.150 0.000 0.781 294 P CB 0.575 32.362 31.700 0.144 0.000 0.906 295 H N 1.682 120.825 119.070 0.121 0.000 2.604 295 H HA 0.456 5.012 4.556 -0.000 0.000 0.306 295 H C -0.147 175.264 175.328 0.139 0.000 1.075 295 H CA -0.935 55.167 56.048 0.091 0.000 1.357 295 H CB 0.272 30.069 29.762 0.059 0.000 1.426 295 H HN 0.184 nan 8.280 nan 0.000 0.470 296 L N 3.267 124.533 121.223 0.071 0.000 2.466 296 L HA 0.364 4.704 4.340 -0.000 0.000 0.257 296 L C 0.122 176.998 176.870 0.010 0.000 1.189 296 L CA -0.773 54.096 54.840 0.049 0.000 0.813 296 L CB 0.697 42.792 42.059 0.059 0.000 1.118 296 L HN 0.718 nan 8.230 nan 0.000 0.471 297 R N 3.183 123.701 120.500 0.029 0.000 2.407 297 R HA 0.578 4.918 4.340 -0.000 0.000 0.298 297 R C -1.005 175.335 176.300 0.066 0.000 1.166 297 R CA -0.247 55.868 56.100 0.025 0.000 1.006 297 R CB 0.745 31.029 30.300 -0.026 0.000 1.145 297 R HN 0.371 nan 8.270 nan 0.000 0.538 298 L N 0.000 121.274 121.223 0.085 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.901 54.840 0.102 0.000 0.813 298 L CB 0.000 42.150 42.059 0.151 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502