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 3ier_1_A DATA FIRST_RESID 3 DATA SEQUENCE DAKNIKKGPA PFYPLEDGTA GEQLHKAMKR YALVPGTIAF TDAHIEVNIT DATA SEQUENCE YAEYFEMSVR LAEAMKRYGL NTNHRIVVCS ENSLQFFMPV LGALFIGVAV DATA SEQUENCE APANDIYNER ELLNSMNISQ PTVVFVSKKG LQKILNVQKK LPIIQKIIIM DATA SEQUENCE DSKTDYQGFQ SMYTFVTSHL PPGFNEYDFV PESFDRDKTI ALIMNSXXXX DATA SEQUENCE XLPKGVALPH RTACVRFSHA RDPIFGNQII PDTAILSVVP FHHGFGMFTT DATA SEQUENCE LGYLICGFRV VLMYRFEEEL FLRSLQDYKI QSALLVPTLF SFFAKSTLID DATA SEQUENCE KYDLSNLHEI ASGGXPLSKE VGEAVAKRFH LPGIRQGYGL TETTSAILIT DATA SEQUENCE PEGDDKPGAV GKVVPFFEAK VVDLDTGKTL GVNQRGELCV RGPMIMSGYV DATA SEQUENCE NNPEATNALI DKDGWLHSGD IAYWDEDEHF FIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.336 176.300 0.060 0.000 2.045 3 D CA 0.000 54.033 54.000 0.055 0.000 0.868 3 D CB 0.000 40.836 40.800 0.060 0.000 0.688 4 A N 3.703 126.554 122.820 0.052 0.000 2.070 4 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 4 A C 1.770 179.371 177.584 0.029 0.000 1.159 4 A CA 1.726 53.791 52.037 0.046 0.000 0.656 4 A CB -0.273 18.750 19.000 0.038 0.000 0.800 4 A HN 0.537 nan 8.150 nan 0.000 0.453 5 K N -0.410 120.015 120.400 0.041 0.000 2.504 5 K HA 0.029 4.349 4.320 -0.001 0.000 0.195 5 K C 0.824 177.442 176.600 0.031 0.000 1.036 5 K CA 1.616 57.924 56.287 0.034 0.000 0.984 5 K CB -0.464 32.074 32.500 0.064 0.000 0.788 5 K HN 0.539 nan 8.250 nan 0.000 0.488 6 N N 0.376 119.120 118.700 0.073 0.000 2.280 6 N HA 0.119 4.859 4.740 -0.001 0.000 0.192 6 N C -0.807 174.683 175.510 -0.033 0.000 1.109 6 N CA -0.286 52.853 53.050 0.148 0.000 0.855 6 N CB 0.443 39.093 38.487 0.273 0.000 0.974 6 N HN 0.105 nan 8.380 nan 0.000 0.482 7 I N 2.044 122.574 120.570 -0.068 0.000 2.307 7 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 7 I C -0.049 175.992 176.117 -0.126 0.000 1.021 7 I CA -0.542 60.736 61.300 -0.036 0.000 1.224 7 I CB 0.760 38.826 38.000 0.110 0.000 1.376 7 I HN -0.170 nan 8.210 nan 0.000 0.470 8 K N 6.839 127.113 120.400 -0.210 0.000 2.322 8 K HA 0.362 4.682 4.320 -0.001 0.000 0.283 8 K C -0.011 176.570 176.600 -0.031 0.000 1.042 8 K CA -0.317 55.857 56.287 -0.188 0.000 0.958 8 K CB 1.373 33.782 32.500 -0.152 0.000 0.984 8 K HN 0.469 nan 8.250 nan 0.000 0.473 9 K N 0.720 121.098 120.400 -0.037 0.000 2.318 9 K HA 0.426 4.746 4.320 -0.001 0.000 0.249 9 K C 0.361 176.936 176.600 -0.043 0.000 0.942 9 K CA -0.954 55.319 56.287 -0.023 0.000 0.808 9 K CB 1.992 34.474 32.500 -0.030 0.000 1.189 9 K HN 0.671 nan 8.250 nan 0.000 0.428 10 G N 2.132 110.889 108.800 -0.070 0.000 2.572 10 G HA2 0.321 4.280 3.960 -0.001 0.000 0.261 10 G HA3 0.321 4.280 3.960 -0.001 0.000 0.261 10 G C -2.238 172.581 174.900 -0.135 0.000 1.197 10 G CA -0.807 44.206 45.100 -0.146 0.000 0.870 10 G HN 0.287 nan 8.290 nan 0.000 0.548 11 P HA 0.379 nan 4.420 nan 0.000 0.275 11 P C -0.016 177.188 177.300 -0.161 0.000 1.266 11 P CA -0.370 62.690 63.100 -0.068 0.000 0.793 11 P CB 0.485 32.218 31.700 0.056 0.000 1.074 12 A N 1.156 123.901 122.820 -0.125 0.000 2.462 12 A HA 0.398 4.717 4.320 -0.001 0.000 0.243 12 A C -1.877 175.629 177.584 -0.129 0.000 1.076 12 A CA -0.912 51.015 52.037 -0.183 0.000 0.773 12 A CB -1.484 17.449 19.000 -0.112 0.000 1.010 12 A HN 0.446 nan 8.150 nan 0.000 0.493 13 P HA 0.050 nan 4.420 nan 0.000 0.271 13 P C 0.590 177.960 177.300 0.115 0.000 1.218 13 P CA -0.208 62.896 63.100 0.007 0.000 0.780 13 P CB 0.370 32.098 31.700 0.046 0.000 0.901 14 F N 2.913 122.925 119.950 0.104 0.000 2.065 14 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 14 F C 1.016 176.863 175.800 0.078 0.000 1.112 14 F CA 1.800 59.856 58.000 0.094 0.000 1.212 14 F CB -0.741 38.328 39.000 0.116 0.000 0.975 14 F HN 0.352 nan 8.300 nan 0.000 0.476 15 Y N 0.812 121.219 120.300 0.177 0.000 2.364 15 Y HA 0.683 5.233 4.550 -0.001 0.000 0.340 15 Y C -2.300 173.673 175.900 0.121 0.000 0.975 15 Y CA -3.568 54.565 58.100 0.055 0.000 1.089 15 Y CB -0.609 37.945 38.460 0.156 0.000 1.192 15 Y HN -0.103 nan 8.280 nan 0.000 0.454 16 P HA 0.086 nan 4.420 nan 0.000 0.266 16 P C -0.165 177.226 177.300 0.153 0.000 1.186 16 P CA -0.083 63.080 63.100 0.105 0.000 0.767 16 P CB 0.834 32.560 31.700 0.044 0.000 0.820 17 L N 2.303 123.651 121.223 0.209 0.000 2.462 17 L HA 0.080 4.419 4.340 -0.001 0.000 0.272 17 L C 0.569 177.470 176.870 0.051 0.000 1.166 17 L CA 0.240 55.149 54.840 0.116 0.000 0.880 17 L CB -0.574 41.485 42.059 0.000 0.000 1.142 17 L HN 0.377 nan 8.230 nan 0.000 0.473 18 E N 3.314 123.544 120.200 0.048 0.000 2.366 18 E HA 0.098 4.448 4.350 -0.001 0.000 0.266 18 E C -0.677 175.932 176.600 0.014 0.000 1.051 18 E CA -0.768 55.657 56.400 0.040 0.000 0.884 18 E CB 0.711 30.451 29.700 0.066 0.000 1.006 18 E HN 0.654 nan 8.360 nan 0.000 0.417 19 D N 1.181 121.584 120.400 0.004 0.000 2.398 19 D HA 0.462 5.102 4.640 -0.001 0.000 0.247 19 D C 0.052 176.346 176.300 -0.011 0.000 1.227 19 D CA 1.075 55.066 54.000 -0.016 0.000 0.980 19 D CB 1.056 41.842 40.800 -0.024 0.000 1.106 19 D HN 0.740 nan 8.370 nan 0.000 0.493 20 G N -0.607 108.169 108.800 -0.040 0.000 2.629 20 G HA2 0.067 4.027 3.960 -0.001 0.000 0.686 20 G HA3 0.067 4.027 3.960 -0.001 0.000 0.686 20 G C 0.086 174.961 174.900 -0.042 0.000 1.232 20 G CA -0.327 44.740 45.100 -0.055 0.000 0.803 20 G HN 0.643 nan 8.290 nan 0.000 0.638 21 T N -0.847 113.634 114.554 -0.120 0.000 2.748 21 T HA 0.629 4.978 4.350 -0.001 0.000 0.304 21 T C 1.983 176.836 174.700 0.255 0.000 1.041 21 T CA 0.849 62.925 62.100 -0.040 0.000 1.033 21 T CB 1.300 69.895 68.868 -0.454 0.000 0.995 21 T HN 2.258 nan 8.240 nan 0.000 0.536 22 A N 1.239 124.379 122.820 0.534 0.000 1.972 22 A HA 0.140 4.459 4.320 -0.001 0.000 0.219 22 A C 2.470 180.402 177.584 0.581 0.000 1.169 22 A CA 1.781 54.121 52.037 0.504 0.000 0.635 22 A CB -1.609 17.537 19.000 0.243 0.000 0.810 22 A HN 1.106 nan 8.150 nan 0.000 0.446 23 G N -0.626 108.546 108.800 0.621 0.000 2.403 23 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.216 23 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.216 23 G C 1.414 176.625 174.900 0.518 0.000 1.154 23 G CA 0.885 46.393 45.100 0.681 0.000 0.784 23 G HN 0.644 nan 8.290 nan 0.000 0.538 24 E N 0.196 120.558 120.200 0.271 0.000 2.077 24 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 24 E C 2.673 179.391 176.600 0.197 0.000 0.989 24 E CA 0.990 57.473 56.400 0.138 0.000 0.800 24 E CB -0.088 29.614 29.700 0.003 0.000 0.746 24 E HN 0.521 nan 8.360 nan 0.000 0.452 25 Q N 0.307 120.247 119.800 0.233 0.000 2.079 25 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 25 Q C 2.364 178.458 176.000 0.156 0.000 0.974 25 Q CA 0.872 56.795 55.803 0.200 0.000 0.840 25 Q CB -0.039 28.871 28.738 0.286 0.000 0.898 25 Q HN 0.295 nan 8.270 nan 0.000 0.430 26 L N 0.110 121.477 121.223 0.240 0.000 2.046 26 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 26 L C 2.730 179.794 176.870 0.323 0.000 1.077 26 L CA 1.229 56.202 54.840 0.222 0.000 0.747 26 L CB -0.651 41.632 42.059 0.374 0.000 0.896 26 L HN 0.417 nan 8.230 nan 0.000 0.432 27 H N 0.853 120.090 119.070 0.280 0.000 2.319 27 H HA -0.224 4.332 4.556 -0.001 0.000 0.299 27 H C 2.225 177.609 175.328 0.093 0.000 1.092 27 H CA 2.008 58.098 56.048 0.071 0.000 1.302 27 H CB 0.165 29.716 29.762 -0.352 0.000 1.373 27 H HN 0.217 nan 8.280 nan 0.000 0.497 28 K N 0.322 120.766 120.400 0.073 0.000 2.057 28 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 28 K C 2.259 178.740 176.600 -0.199 0.000 1.050 28 K CA 1.015 57.274 56.287 -0.047 0.000 0.935 28 K CB -0.102 32.413 32.500 0.025 0.000 0.715 28 K HN 0.297 nan 8.250 nan 0.000 0.439 29 A N 1.215 123.939 122.820 -0.159 0.000 1.897 29 A HA -0.081 4.239 4.320 -0.001 0.000 0.215 29 A C 2.149 179.460 177.584 -0.455 0.000 1.181 29 A CA 1.183 53.025 52.037 -0.324 0.000 0.620 29 A CB -0.373 18.533 19.000 -0.157 0.000 0.821 29 A HN 0.288 nan 8.150 nan 0.000 0.443 30 M N -0.649 118.894 119.600 -0.094 0.000 2.149 30 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 30 M C 2.231 178.353 176.300 -0.297 0.000 1.064 30 M CA 1.963 57.317 55.300 0.090 0.000 1.102 30 M CB -0.361 32.508 32.600 0.447 0.000 1.369 30 M HN 0.472 nan 8.290 nan 0.000 0.408 31 K N 0.638 120.627 120.400 -0.685 0.000 2.063 31 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 31 K C 2.127 178.375 176.600 -0.587 0.000 1.048 31 K CA 1.476 57.072 56.287 -1.151 0.000 0.928 31 K CB -0.089 31.876 32.500 -0.891 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.442 32 R N -0.614 119.568 120.500 -0.530 0.000 2.081 32 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 32 R C 1.851 177.919 176.300 -0.387 0.000 1.131 32 R CA 1.640 57.458 56.100 -0.471 0.000 0.960 32 R CB -0.255 29.694 30.300 -0.585 0.000 0.856 32 R HN 0.240 nan 8.270 nan 0.000 0.436 33 Y N 0.061 120.205 120.300 -0.259 0.000 2.314 33 Y HA 0.086 4.636 4.550 -0.001 0.000 0.293 33 Y C 2.375 178.217 175.900 -0.096 0.000 1.129 33 Y CA 0.563 58.486 58.100 -0.294 0.000 1.201 33 Y CB -0.703 37.304 38.460 -0.755 0.000 0.999 33 Y HN 0.200 nan 8.280 nan 0.000 0.541 34 A N -0.024 122.832 122.820 0.060 0.000 2.024 34 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 34 A C 2.052 179.698 177.584 0.103 0.000 1.164 34 A CA 1.269 53.388 52.037 0.138 0.000 0.643 34 A CB -1.020 18.009 19.000 0.050 0.000 0.806 34 A HN 0.491 nan 8.150 nan 0.000 0.451 35 L N -0.302 120.922 121.223 0.003 0.000 2.599 35 L HA 0.067 4.407 4.340 -0.001 0.000 0.230 35 L C -0.354 176.512 176.870 -0.007 0.000 1.141 35 L CA -0.068 54.754 54.840 -0.031 0.000 0.877 35 L CB 0.315 42.322 42.059 -0.085 0.000 1.009 35 L HN 0.097 nan 8.230 nan 0.000 0.447 36 V N 1.214 121.147 119.914 0.033 0.000 2.275 36 V HA 0.271 4.390 4.120 -0.001 0.000 0.272 36 V C -2.150 173.988 176.094 0.074 0.000 1.028 36 V CA -1.694 60.630 62.300 0.041 0.000 0.810 36 V CB 0.916 32.764 31.823 0.043 0.000 1.043 36 V HN -0.013 nan 8.190 nan 0.000 0.453 37 P HA 0.238 nan 4.420 nan 0.000 0.265 37 P C 1.082 178.430 177.300 0.081 0.000 1.193 37 P CA 1.196 64.343 63.100 0.079 0.000 0.765 37 P CB 0.746 32.479 31.700 0.056 0.000 0.823 38 G N 1.506 110.366 108.800 0.100 0.000 2.195 38 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.246 38 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.246 38 G C 0.229 175.189 174.900 0.100 0.000 0.984 38 G CA 0.050 45.203 45.100 0.087 0.000 0.633 38 G HN 0.610 nan 8.290 nan 0.000 0.525 39 T N 2.139 116.773 114.554 0.133 0.000 2.784 39 T HA 0.455 4.805 4.350 -0.001 0.000 0.291 39 T C 0.873 175.724 174.700 0.251 0.000 0.942 39 T CA 0.270 62.469 62.100 0.164 0.000 1.161 39 T CB 0.747 69.707 68.868 0.153 0.000 0.885 39 T HN 0.348 nan 8.240 nan 0.000 0.534 40 I N 2.956 123.619 120.570 0.155 0.000 2.352 40 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 40 I C 1.281 177.370 176.117 -0.046 0.000 1.036 40 I CA -0.585 60.751 61.300 0.061 0.000 1.336 40 I CB 1.140 39.141 38.000 0.002 0.000 1.407 40 I HN 0.726 nan 8.210 nan 0.000 0.497 41 A N 6.865 129.473 122.820 -0.354 0.000 1.871 41 A HA 0.259 4.579 4.320 -0.001 0.000 0.211 41 A C 0.485 177.582 177.584 -0.812 0.000 1.207 41 A CA 1.018 52.489 52.037 -0.944 0.000 0.620 41 A CB 0.101 18.328 19.000 -1.289 0.000 0.860 41 A HN 0.560 nan 8.150 nan 0.000 0.450 42 F N -1.487 118.310 119.950 -0.255 0.000 2.588 42 F HA 0.565 5.091 4.527 -0.001 0.000 0.314 42 F C -0.402 175.346 175.800 -0.087 0.000 1.069 42 F CA -0.486 57.426 58.000 -0.146 0.000 0.931 42 F CB 2.527 41.485 39.000 -0.071 0.000 1.260 42 F HN -0.216 nan 8.300 nan 0.000 0.465 43 T N 0.819 115.425 114.554 0.088 0.000 2.937 43 T HA 0.165 4.515 4.350 -0.001 0.000 0.297 43 T C -1.663 173.024 174.700 -0.022 0.000 0.991 43 T CA -0.706 61.367 62.100 -0.045 0.000 0.990 43 T CB 1.419 70.100 68.868 -0.312 0.000 0.991 43 T HN 0.453 nan 8.240 nan 0.000 0.440 44 D N 2.532 122.955 120.400 0.039 0.000 2.380 44 D HA 0.394 5.034 4.640 -0.001 0.000 0.230 44 D C 1.069 177.372 176.300 0.005 0.000 1.154 44 D CA -0.610 53.429 54.000 0.065 0.000 0.859 44 D CB 1.454 42.344 40.800 0.150 0.000 1.045 44 D HN 0.576 nan 8.370 nan 0.000 0.495 45 A N 4.817 127.571 122.820 -0.109 0.000 2.067 45 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 45 A C 1.665 179.151 177.584 -0.163 0.000 1.158 45 A CA 0.962 52.931 52.037 -0.114 0.000 0.661 45 A CB -0.412 18.470 19.000 -0.196 0.000 0.801 45 A HN 0.707 nan 8.150 nan 0.000 0.452 46 H N 0.009 119.056 119.070 -0.039 0.000 2.343 46 H HA 0.004 4.559 4.556 -0.001 0.000 0.303 46 H C 1.971 177.324 175.328 0.041 0.000 1.068 46 H CA 1.731 57.759 56.048 -0.034 0.000 1.359 46 H CB -0.153 29.556 29.762 -0.089 0.000 1.402 46 H HN 0.726 nan 8.280 nan 0.000 0.515 47 I N -1.489 119.194 120.570 0.188 0.000 4.018 47 I HA 0.159 4.328 4.170 -0.001 0.000 0.337 47 I C -0.123 176.059 176.117 0.108 0.000 1.327 47 I CA 0.163 61.546 61.300 0.139 0.000 1.100 47 I CB 0.377 38.460 38.000 0.139 0.000 1.025 47 I HN -0.024 nan 8.210 nan 0.000 0.396 48 E N 0.250 120.515 120.200 0.109 0.000 3.628 48 E HA -0.139 4.211 4.350 -0.001 0.000 0.309 48 E C -0.099 176.564 176.600 0.105 0.000 0.839 48 E CA 0.349 56.821 56.400 0.121 0.000 1.123 48 E CB -1.706 28.060 29.700 0.110 0.000 1.568 48 E HN 0.412 nan 8.360 nan 0.000 0.440 49 V N 1.924 121.895 119.914 0.094 0.000 2.583 49 V HA 0.166 4.286 4.120 -0.001 0.000 0.287 49 V C 0.665 176.811 176.094 0.086 0.000 1.051 49 V CA -0.308 62.045 62.300 0.088 0.000 1.010 49 V CB 1.262 33.139 31.823 0.089 0.000 0.988 49 V HN 0.157 nan 8.190 nan 0.000 0.478 50 N N 3.986 122.736 118.700 0.083 0.000 2.456 50 N HA 0.589 5.329 4.740 -0.001 0.000 0.296 50 N C -0.811 174.769 175.510 0.117 0.000 1.102 50 N CA -0.414 52.686 53.050 0.083 0.000 0.924 50 N CB 2.921 41.447 38.487 0.063 0.000 1.186 50 N HN 0.633 nan 8.380 nan 0.000 0.492 51 I N 0.551 121.212 120.570 0.151 0.000 2.498 51 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 51 I C 0.348 176.566 176.117 0.169 0.000 1.032 51 I CA -0.438 60.980 61.300 0.197 0.000 1.073 51 I CB 1.614 39.795 38.000 0.303 0.000 1.251 51 I HN 0.560 nan 8.210 nan 0.000 0.426 52 T N 2.608 117.266 114.554 0.172 0.000 2.847 52 T HA 0.246 4.596 4.350 -0.001 0.000 0.279 52 T C 0.954 175.770 174.700 0.192 0.000 0.984 52 T CA 0.055 62.253 62.100 0.164 0.000 0.988 52 T CB 0.696 69.676 68.868 0.187 0.000 1.040 52 T HN 0.554 nan 8.240 nan 0.000 0.528 53 Y N 0.569 120.983 120.300 0.191 0.000 2.181 53 Y HA 0.006 4.555 4.550 -0.001 0.000 0.288 53 Y C 3.006 179.094 175.900 0.313 0.000 1.146 53 Y CA 1.812 60.059 58.100 0.244 0.000 1.164 53 Y CB -0.940 37.635 38.460 0.191 0.000 0.982 53 Y HN 0.843 nan 8.280 nan 0.000 0.515 54 A N 0.280 123.338 122.820 0.397 0.000 1.883 54 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 54 A C 2.023 179.824 177.584 0.360 0.000 1.186 54 A CA 2.051 54.317 52.037 0.382 0.000 0.624 54 A CB -0.703 18.476 19.000 0.299 0.000 0.822 54 A HN 0.546 nan 8.150 nan 0.000 0.444 55 E N -1.754 118.619 120.200 0.287 0.000 2.085 55 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 55 E C 1.898 178.614 176.600 0.193 0.000 0.994 55 E CA 1.583 58.120 56.400 0.229 0.000 0.801 55 E CB -0.325 29.495 29.700 0.199 0.000 0.743 55 E HN 0.765 nan 8.360 nan 0.000 0.453 56 Y N -0.101 120.310 120.300 0.185 0.000 2.163 56 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 56 Y C 2.107 178.121 175.900 0.189 0.000 1.136 56 Y CA 1.592 59.788 58.100 0.160 0.000 1.147 56 Y CB -0.225 38.307 38.460 0.120 0.000 0.987 56 Y HN 0.043 nan 8.280 nan 0.000 0.509 57 F N 1.075 121.196 119.950 0.285 0.000 2.069 57 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 57 F C 2.157 178.003 175.800 0.076 0.000 1.113 57 F CA 2.270 60.391 58.000 0.202 0.000 1.214 57 F CB -0.567 38.518 39.000 0.142 0.000 0.978 57 F HN 0.078 nan 8.300 nan 0.000 0.474 58 E N -0.405 119.836 120.200 0.069 0.000 2.058 58 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 58 E C 2.077 178.601 176.600 -0.128 0.000 0.997 58 E CA 1.750 58.097 56.400 -0.088 0.000 0.801 58 E CB -0.377 29.396 29.700 0.122 0.000 0.746 58 E HN 0.421 nan 8.360 nan 0.000 0.450 59 M N 0.526 120.065 119.600 -0.101 0.000 2.200 59 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 59 M C 2.050 178.209 176.300 -0.236 0.000 1.066 59 M CA 1.438 56.626 55.300 -0.187 0.000 1.127 59 M CB 0.037 32.485 32.600 -0.253 0.000 1.379 59 M HN -0.148 nan 8.290 nan 0.000 0.420 60 S N -0.457 115.116 115.700 -0.211 0.000 2.370 60 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 60 S C 1.918 176.438 174.600 -0.134 0.000 1.033 60 S CA 1.597 59.692 58.200 -0.175 0.000 1.011 60 S CB -0.638 62.541 63.200 -0.035 0.000 0.852 60 S HN 0.411 nan 8.310 nan 0.000 0.457 61 V N 1.795 121.577 119.914 -0.221 0.000 2.343 61 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 61 V C 2.440 178.304 176.094 -0.382 0.000 1.051 61 V CA 1.694 63.696 62.300 -0.497 0.000 1.036 61 V CB -0.585 30.765 31.823 -0.789 0.000 0.654 61 V HN 0.367 nan 8.190 nan 0.000 0.451 62 R N -0.568 119.818 120.500 -0.190 0.000 2.081 62 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 62 R C 2.303 178.471 176.300 -0.220 0.000 1.131 62 R CA 1.308 57.305 56.100 -0.172 0.000 0.960 62 R CB -0.379 29.873 30.300 -0.081 0.000 0.856 62 R HN 0.399 nan 8.270 nan 0.000 0.436 63 L N 0.034 121.158 121.223 -0.165 0.000 2.083 63 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 63 L C 2.581 179.434 176.870 -0.027 0.000 1.083 63 L CA 1.122 55.922 54.840 -0.067 0.000 0.752 63 L CB -0.448 41.529 42.059 -0.136 0.000 0.899 63 L HN 0.278 nan 8.230 nan 0.000 0.433 64 A N -0.122 122.650 122.820 -0.079 0.000 1.858 64 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 64 A C 2.156 179.781 177.584 0.068 0.000 1.190 64 A CA 1.929 53.992 52.037 0.044 0.000 0.617 64 A CB -0.505 18.577 19.000 0.137 0.000 0.827 64 A HN 0.393 nan 8.150 nan 0.000 0.443 65 E N 0.124 120.275 120.200 -0.083 0.000 2.077 65 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 65 E C 1.980 178.498 176.600 -0.136 0.000 0.989 65 E CA 1.544 57.897 56.400 -0.079 0.000 0.800 65 E CB -0.409 29.009 29.700 -0.470 0.000 0.746 65 E HN 0.472 nan 8.360 nan 0.000 0.452 66 A N 0.355 123.059 122.820 -0.192 0.000 1.902 66 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 66 A C 2.292 179.835 177.584 -0.067 0.000 1.181 66 A CA 1.783 53.696 52.037 -0.207 0.000 0.623 66 A CB -0.550 18.246 19.000 -0.339 0.000 0.818 66 A HN 0.353 nan 8.150 nan 0.000 0.443 67 M N -0.434 119.260 119.600 0.156 0.000 2.159 67 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 67 M C 2.259 178.654 176.300 0.159 0.000 1.063 67 M CA 2.123 57.568 55.300 0.242 0.000 1.110 67 M CB -0.365 32.365 32.600 0.217 0.000 1.374 67 M HN 0.610 nan 8.290 nan 0.000 0.411 68 K N 0.484 120.954 120.400 0.116 0.000 2.026 68 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 68 K C 1.976 178.609 176.600 0.056 0.000 1.048 68 K CA 1.361 57.709 56.287 0.100 0.000 0.929 68 K CB -0.119 32.462 32.500 0.135 0.000 0.713 68 K HN 0.205 nan 8.250 nan 0.000 0.439 69 R N -0.441 120.076 120.500 0.028 0.000 2.115 69 R HA -0.135 4.205 4.340 -0.001 0.000 0.226 69 R C 2.310 178.614 176.300 0.008 0.000 1.100 69 R CA 1.249 57.360 56.100 0.018 0.000 0.980 69 R CB -0.709 29.601 30.300 0.017 0.000 0.875 69 R HN 0.404 nan 8.270 nan 0.000 0.445 70 Y N 0.883 121.046 120.300 -0.227 0.000 2.274 70 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 70 Y C 1.363 177.188 175.900 -0.125 0.000 1.145 70 Y CA 1.743 59.664 58.100 -0.298 0.000 1.203 70 Y CB 0.016 38.267 38.460 -0.348 0.000 0.984 70 Y HN 0.313 nan 8.280 nan 0.000 0.533 71 G N -0.721 108.015 108.800 -0.106 0.000 2.234 71 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.153 71 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.153 71 G C -0.323 174.486 174.900 -0.151 0.000 1.013 71 G CA -0.073 44.928 45.100 -0.166 0.000 0.712 71 G HN 0.218 nan 8.290 nan 0.000 0.491 72 L N 1.407 122.592 121.223 -0.062 0.000 2.349 72 L HA 0.540 4.879 4.340 -0.001 0.000 0.275 72 L C 0.627 177.577 176.870 0.133 0.000 1.115 72 L CA -0.281 54.515 54.840 -0.075 0.000 0.820 72 L CB 0.937 43.012 42.059 0.026 0.000 1.135 72 L HN 0.563 nan 8.230 nan 0.000 0.445 73 N N -1.420 117.490 118.700 0.350 0.000 3.479 73 N HA 0.184 4.924 4.740 -0.001 0.000 0.336 73 N C 0.526 176.111 175.510 0.126 0.000 1.623 73 N CA -0.199 52.971 53.050 0.200 0.000 0.759 73 N CB 0.153 38.724 38.487 0.141 0.000 2.016 73 N HN 0.425 nan 8.380 nan 0.000 0.637 74 T N -3.322 111.219 114.554 -0.021 0.000 3.025 74 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 74 T C 0.487 175.111 174.700 -0.126 0.000 1.126 74 T CA 0.989 63.014 62.100 -0.125 0.000 1.105 74 T CB -0.673 68.065 68.868 -0.216 0.000 0.884 74 T HN 0.432 nan 8.240 nan 0.000 0.522 75 N N 1.056 119.646 118.700 -0.184 0.000 2.461 75 N HA 0.090 4.830 4.740 -0.001 0.000 0.188 75 N C -0.278 174.979 175.510 -0.421 0.000 1.134 75 N CA 0.271 53.126 53.050 -0.325 0.000 0.878 75 N CB 0.012 38.232 38.487 -0.444 0.000 0.972 75 N HN 0.687 nan 8.380 nan 0.000 0.456 76 H N -0.683 118.380 119.070 -0.012 0.000 2.670 76 H HA 0.541 5.097 4.556 -0.001 0.000 0.361 76 H C -0.050 175.282 175.328 0.006 0.000 1.169 76 H CA -0.655 55.397 56.048 0.005 0.000 1.198 76 H CB 1.478 31.255 29.762 0.025 0.000 1.700 76 H HN -0.184 nan 8.280 nan 0.000 0.542 77 R N 0.938 121.525 120.500 0.144 0.000 2.803 77 R HA 0.582 4.921 4.340 -0.001 0.000 0.276 77 R C -0.705 175.643 176.300 0.081 0.000 0.978 77 R CA -0.949 55.203 56.100 0.085 0.000 0.939 77 R CB 1.960 32.292 30.300 0.054 0.000 1.179 77 R HN 0.633 nan 8.270 nan 0.000 0.472 78 I N -2.106 118.500 120.570 0.061 0.000 2.740 78 I HA 0.647 4.817 4.170 -0.001 0.000 0.303 78 I C -0.752 175.386 176.117 0.033 0.000 1.044 78 I CA -1.251 60.086 61.300 0.063 0.000 1.064 78 I CB 2.083 40.163 38.000 0.135 0.000 1.249 78 I HN 0.162 nan 8.210 nan 0.000 0.433 79 V N 4.793 124.724 119.914 0.028 0.000 2.547 79 V HA 0.471 4.591 4.120 -0.001 0.000 0.299 79 V C -0.126 175.960 176.094 -0.013 0.000 1.040 79 V CA -0.597 61.701 62.300 -0.003 0.000 0.913 79 V CB 1.960 33.776 31.823 -0.013 0.000 0.992 79 V HN 0.572 nan 8.190 nan 0.000 0.449 80 V N 3.520 123.369 119.914 -0.109 0.000 2.407 80 V HA 0.374 4.494 4.120 -0.001 0.000 0.291 80 V C -0.423 175.557 176.094 -0.190 0.000 1.018 80 V CA -0.447 61.703 62.300 -0.250 0.000 0.842 80 V CB 1.480 32.958 31.823 -0.575 0.000 0.996 80 V HN 0.976 nan 8.190 nan 0.000 0.426 81 C N 5.096 124.314 119.300 -0.136 0.000 2.386 81 C HA 0.839 5.298 4.460 -0.001 0.000 0.318 81 C C -0.143 174.827 174.990 -0.033 0.000 1.128 81 C CA -0.006 58.975 59.018 -0.062 0.000 1.438 81 C CB -0.286 27.418 27.740 -0.061 0.000 1.987 81 C HN 0.985 nan 8.230 nan 0.000 0.426 82 S N 4.329 120.082 115.700 0.088 0.000 2.558 82 S HA 0.402 4.872 4.470 -0.001 0.000 0.277 82 S C -1.014 173.730 174.600 0.240 0.000 1.143 82 S CA -0.474 57.802 58.200 0.127 0.000 0.865 82 S CB 1.183 64.449 63.200 0.110 0.000 1.102 82 S HN 0.901 nan 8.310 nan 0.000 0.454 83 E N 2.837 123.086 120.200 0.082 0.000 2.425 83 E HA 0.101 4.451 4.350 -0.001 0.000 0.258 83 E C -0.464 176.147 176.600 0.017 0.000 1.151 83 E CA -0.287 56.121 56.400 0.014 0.000 0.958 83 E CB -0.042 29.579 29.700 -0.131 0.000 0.968 83 E HN 0.558 nan 8.360 nan 0.000 0.451 84 N N 0.467 119.069 118.700 -0.163 0.000 2.407 84 N HA 0.050 4.789 4.740 -0.001 0.000 0.250 84 N C -0.413 175.096 175.510 -0.002 0.000 1.236 84 N CA 0.401 53.219 53.050 -0.386 0.000 0.879 84 N CB 0.527 38.497 38.487 -0.861 0.000 1.088 84 N HN 0.619 nan 8.380 nan 0.000 0.450 85 S N -0.268 115.521 115.700 0.149 0.000 2.636 85 S HA 0.343 4.813 4.470 -0.001 0.000 0.268 85 S C 0.733 175.432 174.600 0.165 0.000 1.159 85 S CA -0.895 57.410 58.200 0.176 0.000 0.815 85 S CB 0.477 63.758 63.200 0.134 0.000 1.130 85 S HN 0.290 nan 8.310 nan 0.000 0.471 86 L N 0.326 121.625 121.223 0.126 0.000 2.191 86 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 86 L C 2.224 179.160 176.870 0.111 0.000 1.103 86 L CA 1.355 56.251 54.840 0.093 0.000 0.769 86 L CB -0.592 41.560 42.059 0.156 0.000 0.908 86 L HN 0.687 nan 8.230 nan 0.000 0.438 87 Q N -1.483 118.378 119.800 0.102 0.000 2.408 87 Q HA -0.022 4.318 4.340 -0.001 0.000 0.205 87 Q C 1.716 177.740 176.000 0.038 0.000 0.919 87 Q CA 0.366 56.196 55.803 0.045 0.000 0.932 87 Q CB -0.126 28.621 28.738 0.016 0.000 1.058 87 Q HN 0.296 nan 8.270 nan 0.000 0.517 88 F N -0.063 119.865 119.950 -0.037 0.000 2.063 88 F HA -0.255 4.272 4.527 -0.001 0.000 0.298 88 F C 1.132 176.763 175.800 -0.282 0.000 1.109 88 F CA 1.584 59.509 58.000 -0.125 0.000 1.212 88 F CB -0.062 38.942 39.000 0.006 0.000 0.973 88 F HN 0.090 nan 8.300 nan 0.000 0.480 89 F N -0.420 119.633 119.950 0.172 0.000 2.748 89 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 89 F C 2.104 177.944 175.800 0.067 0.000 1.154 89 F CA 0.400 58.471 58.000 0.119 0.000 1.446 89 F CB -0.567 38.495 39.000 0.103 0.000 1.112 89 F HN -0.012 nan 8.300 nan 0.000 0.584 90 M N 0.467 120.089 119.600 0.037 0.000 2.086 90 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 90 M C -0.426 175.644 176.300 -0.385 0.000 1.067 90 M CA 1.986 57.149 55.300 -0.227 0.000 1.116 90 M CB -1.543 30.817 32.600 -0.399 0.000 1.348 90 M HN -0.115 nan 8.290 nan 0.000 0.407 91 P HA -0.007 nan 4.420 nan 0.000 0.225 91 P C 1.555 178.503 177.300 -0.587 0.000 1.156 91 P CA 1.013 63.586 63.100 -0.879 0.000 0.787 91 P CB -0.111 30.605 31.700 -1.640 0.000 0.802 92 V N 0.780 120.422 119.914 -0.453 0.000 2.261 92 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 92 V C 2.776 178.748 176.094 -0.203 0.000 1.047 92 V CA 1.674 63.801 62.300 -0.288 0.000 1.015 92 V CB -1.348 30.334 31.823 -0.236 0.000 0.642 92 V HN -0.002 nan 8.190 nan 0.000 0.446 93 L N 0.494 121.598 121.223 -0.199 0.000 2.017 93 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 93 L C 2.722 179.087 176.870 -0.842 0.000 1.073 93 L CA 1.824 56.388 54.840 -0.460 0.000 0.745 93 L CB -1.340 40.491 42.059 -0.380 0.000 0.894 93 L HN 0.481 nan 8.230 nan 0.000 0.432 94 G N -0.237 108.228 108.800 -0.559 0.000 2.440 94 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 94 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 94 G C 1.768 176.581 174.900 -0.144 0.000 1.154 94 G CA 0.933 45.814 45.100 -0.365 0.000 0.767 94 G HN 0.480 nan 8.290 nan 0.000 0.552 95 A N 0.477 123.207 122.820 -0.149 0.000 1.898 95 A HA 0.133 4.453 4.320 -0.001 0.000 0.216 95 A C 2.438 180.092 177.584 0.117 0.000 1.181 95 A CA 1.221 53.253 52.037 -0.008 0.000 0.620 95 A CB -0.381 18.589 19.000 -0.051 0.000 0.819 95 A HN 0.355 nan 8.150 nan 0.000 0.442 96 L N -1.486 119.792 121.223 0.092 0.000 2.131 96 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 96 L C 2.273 179.485 176.870 0.569 0.000 1.092 96 L CA 0.889 55.922 54.840 0.321 0.000 0.759 96 L CB -0.579 41.611 42.059 0.218 0.000 0.903 96 L HN 0.319 nan 8.230 nan 0.000 0.435 97 F N 0.343 120.491 119.950 0.330 0.000 2.269 97 F HA -0.126 4.401 4.527 -0.001 0.000 0.301 97 F C 2.037 178.062 175.800 0.376 0.000 1.082 97 F CA 0.817 59.031 58.000 0.357 0.000 1.360 97 F CB -0.542 38.676 39.000 0.364 0.000 1.041 97 F HN 0.147 nan 8.300 nan 0.000 0.512 98 I N -4.152 116.718 120.570 0.499 0.000 4.050 98 I HA 0.559 4.729 4.170 -0.001 0.000 0.327 98 I C 1.267 177.528 176.117 0.239 0.000 1.473 98 I CA 0.445 61.973 61.300 0.380 0.000 1.124 98 I CB 0.150 38.325 38.000 0.292 0.000 1.129 98 I HN 0.083 nan 8.210 nan 0.000 0.428 99 G N 1.783 110.708 108.800 0.209 0.000 2.147 99 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.244 99 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.244 99 G C 0.009 174.806 174.900 -0.171 0.000 1.005 99 G CA 0.164 45.042 45.100 -0.369 0.000 0.713 99 G HN 0.312 nan 8.290 nan 0.000 0.515 100 V N 1.115 121.047 119.914 0.031 0.000 2.432 100 V HA 0.684 4.804 4.120 -0.001 0.000 0.275 100 V C 1.059 177.186 176.094 0.054 0.000 1.043 100 V CA -0.157 62.171 62.300 0.046 0.000 0.925 100 V CB 1.268 33.144 31.823 0.089 0.000 0.985 100 V HN 1.058 nan 8.190 nan 0.000 0.466 101 A N 5.514 128.357 122.820 0.039 0.000 2.445 101 A HA 0.542 4.862 4.320 -0.001 0.000 0.242 101 A C -0.260 177.342 177.584 0.030 0.000 1.075 101 A CA -0.114 51.948 52.037 0.043 0.000 0.777 101 A CB 0.400 19.420 19.000 0.034 0.000 1.013 101 A HN 0.678 nan 8.150 nan 0.000 0.493 102 V N 1.434 121.356 119.914 0.014 0.000 2.448 102 V HA 0.606 4.726 4.120 -0.001 0.000 0.295 102 V C 0.359 176.453 176.094 -0.000 0.000 1.025 102 V CA -0.054 62.235 62.300 -0.018 0.000 0.859 102 V CB 1.388 33.173 31.823 -0.064 0.000 0.988 102 V HN 1.163 nan 8.190 nan 0.000 0.431 103 A N 7.413 130.233 122.820 -0.000 0.000 2.328 103 A HA 0.828 5.147 4.320 -0.001 0.000 0.318 103 A C -2.872 174.721 177.584 0.015 0.000 1.347 103 A CA -1.661 50.391 52.037 0.025 0.000 0.842 103 A CB 0.922 19.944 19.000 0.037 0.000 1.148 103 A HN 0.593 nan 8.150 nan 0.000 0.499 104 P HA 0.436 nan 4.420 nan 0.000 0.286 104 P C -0.442 176.890 177.300 0.054 0.000 1.269 104 P CA 0.071 63.213 63.100 0.070 0.000 0.787 104 P CB 1.608 33.424 31.700 0.193 0.000 0.920 105 A N 3.227 126.042 122.820 -0.008 0.000 2.303 105 A HA 0.370 4.690 4.320 -0.001 0.000 0.320 105 A C 0.148 177.514 177.584 -0.363 0.000 1.192 105 A CA -0.667 51.321 52.037 -0.081 0.000 0.821 105 A CB 0.178 19.187 19.000 0.016 0.000 1.188 105 A HN 0.481 nan 8.150 nan 0.000 0.492 106 N N 2.205 120.402 118.700 -0.838 0.000 2.301 106 N HA -0.102 4.638 4.740 -0.001 0.000 0.267 106 N C 0.470 175.562 175.510 -0.696 0.000 1.304 106 N CA 0.709 52.930 53.050 -1.382 0.000 0.851 106 N CB 0.639 38.032 38.487 -1.824 0.000 1.070 106 N HN 0.686 nan 8.380 nan 0.000 0.483 107 D N 2.758 122.897 120.400 -0.435 0.000 2.349 107 D HA -0.082 4.557 4.640 -0.001 0.000 0.224 107 D C 1.313 177.557 176.300 -0.093 0.000 1.029 107 D CA 0.209 54.118 54.000 -0.152 0.000 0.879 107 D CB -0.070 40.705 40.800 -0.040 0.000 0.906 107 D HN 0.636 nan 8.370 nan 0.000 0.528 108 I N -3.824 116.675 120.570 -0.118 0.000 4.018 108 I HA 0.225 4.395 4.170 -0.001 0.000 0.337 108 I C -0.085 176.074 176.117 0.070 0.000 1.327 108 I CA -1.232 60.059 61.300 -0.016 0.000 1.100 108 I CB -0.866 37.139 38.000 0.008 0.000 1.025 108 I HN -0.341 nan 8.210 nan 0.000 0.396 109 Y N 4.241 124.512 120.300 -0.048 0.000 2.904 109 Y HA 0.031 4.582 4.550 0.001 0.000 0.336 109 Y C 1.160 177.041 175.900 -0.031 0.000 1.263 109 Y CA -0.463 57.614 58.100 -0.038 0.000 1.547 109 Y CB -0.392 38.036 38.460 -0.053 0.000 1.272 109 Y HN 0.501 nan 8.280 nan 0.000 0.596 110 N N 0.740 119.511 118.700 0.118 0.000 2.322 110 N HA 0.053 4.793 4.740 -0.001 0.000 0.270 110 N C 0.625 176.149 175.510 0.023 0.000 1.286 110 N CA -0.325 52.754 53.050 0.048 0.000 0.948 110 N CB 0.338 38.837 38.487 0.020 0.000 1.164 110 N HN 0.450 nan 8.380 nan 0.000 0.551 111 E N -1.491 118.711 120.200 0.002 0.000 2.219 111 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 111 E C 2.321 178.898 176.600 -0.039 0.000 0.998 111 E CA 2.592 58.984 56.400 -0.013 0.000 0.818 111 E CB -0.186 29.505 29.700 -0.014 0.000 0.741 111 E HN 0.615 nan 8.360 nan 0.000 0.477 112 R N 0.982 121.449 120.500 -0.056 0.000 2.062 112 R HA -0.041 4.298 4.340 -0.001 0.000 0.226 112 R C 1.970 178.180 176.300 -0.149 0.000 1.125 112 R CA 1.636 57.687 56.100 -0.081 0.000 0.966 112 R CB -1.173 29.085 30.300 -0.070 0.000 0.861 112 R HN 0.348 nan 8.270 nan 0.000 0.433 113 E N 0.594 120.652 120.200 -0.236 0.000 2.208 113 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 113 E C 1.966 178.245 176.600 -0.534 0.000 0.988 113 E CA 0.808 56.910 56.400 -0.498 0.000 0.828 113 E CB -0.061 29.172 29.700 -0.778 0.000 0.763 113 E HN 0.272 nan 8.360 nan 0.000 0.478 114 L N 1.001 122.088 121.223 -0.227 0.000 2.056 114 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 114 L C 2.134 178.979 176.870 -0.042 0.000 1.078 114 L CA 1.268 56.096 54.840 -0.020 0.000 0.749 114 L CB -0.498 41.592 42.059 0.051 0.000 0.901 114 L HN 0.174 nan 8.230 nan 0.000 0.433 115 L N -0.047 121.137 121.223 -0.064 0.000 2.056 115 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 115 L C 2.331 179.167 176.870 -0.056 0.000 1.078 115 L CA 1.958 56.769 54.840 -0.048 0.000 0.749 115 L CB -1.086 40.946 42.059 -0.046 0.000 0.901 115 L HN 0.546 nan 8.230 nan 0.000 0.433 116 N N -1.054 117.588 118.700 -0.096 0.000 2.043 116 N HA -0.263 4.477 4.740 -0.001 0.000 0.193 116 N C 1.987 177.458 175.510 -0.064 0.000 1.037 116 N CA 1.777 54.772 53.050 -0.093 0.000 0.851 116 N CB -0.196 38.208 38.487 -0.139 0.000 1.027 116 N HN 0.523 nan 8.380 nan 0.000 0.422 117 S N 0.565 116.222 115.700 -0.071 0.000 2.353 117 S HA -0.095 4.375 4.470 -0.001 0.000 0.222 117 S C 2.135 176.755 174.600 0.033 0.000 1.035 117 S CA 1.457 59.671 58.200 0.023 0.000 1.025 117 S CB -0.214 63.070 63.200 0.140 0.000 0.902 117 S HN 0.424 nan 8.310 nan 0.000 0.440 118 M N 0.996 120.608 119.600 0.020 0.000 2.492 118 M HA 0.058 4.538 4.480 -0.001 0.000 0.262 118 M C 1.927 178.231 176.300 0.006 0.000 1.090 118 M CA 0.801 56.111 55.300 0.016 0.000 1.110 118 M CB -0.448 32.157 32.600 0.008 0.000 1.407 118 M HN 0.317 nan 8.290 nan 0.000 0.470 119 N N 1.208 119.906 118.700 -0.003 0.000 2.331 119 N HA -0.013 4.727 4.740 -0.001 0.000 0.180 119 N C 1.313 176.825 175.510 0.003 0.000 1.019 119 N CA 1.071 54.118 53.050 -0.005 0.000 0.881 119 N CB 0.029 38.507 38.487 -0.015 0.000 0.972 119 N HN 0.328 nan 8.380 nan 0.000 0.435 120 I N -0.492 120.083 120.570 0.009 0.000 2.277 120 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 120 I C 2.055 178.189 176.117 0.029 0.000 1.094 120 I CA 0.991 62.303 61.300 0.020 0.000 1.393 120 I CB -0.295 37.721 38.000 0.027 0.000 1.078 120 I HN 0.188 nan 8.210 nan 0.000 0.417 121 S N -0.406 115.314 115.700 0.033 0.000 2.428 121 S HA -0.108 4.362 4.470 -0.001 0.000 0.230 121 S C 0.890 175.507 174.600 0.028 0.000 1.014 121 S CA 0.095 58.317 58.200 0.036 0.000 0.957 121 S CB -0.190 63.034 63.200 0.040 0.000 0.784 121 S HN 0.442 nan 8.310 nan 0.000 0.499 122 Q N 1.440 121.254 119.800 0.022 0.000 2.454 122 Q HA -0.093 4.247 4.340 -0.001 0.000 0.341 122 Q C -2.584 173.433 176.000 0.030 0.000 1.437 122 Q CA 0.751 56.566 55.803 0.021 0.000 0.935 122 Q CB -1.804 26.945 28.738 0.018 0.000 1.164 122 Q HN 0.534 nan 8.270 nan 0.000 0.373 123 P HA 0.157 nan 4.420 nan 0.000 0.282 123 P C 0.474 177.792 177.300 0.031 0.000 1.249 123 P CA -0.174 62.944 63.100 0.029 0.000 0.806 123 P CB 0.959 32.664 31.700 0.008 0.000 0.984 124 T N 0.113 114.698 114.554 0.052 0.000 2.976 124 T HA 0.093 4.442 4.350 -0.001 0.000 0.257 124 T C 0.796 175.487 174.700 -0.014 0.000 1.051 124 T CA 0.836 62.964 62.100 0.047 0.000 1.141 124 T CB 0.068 68.987 68.868 0.085 0.000 0.881 124 T HN 0.214 nan 8.240 nan 0.000 0.461 125 V N 1.733 121.608 119.914 -0.064 0.000 2.656 125 V HA 0.543 4.662 4.120 -0.001 0.000 0.307 125 V C -0.805 175.165 176.094 -0.207 0.000 1.051 125 V CA -0.917 61.255 62.300 -0.213 0.000 0.893 125 V CB 2.357 33.970 31.823 -0.350 0.000 0.999 125 V HN -0.026 nan 8.190 nan 0.000 0.426 126 V N 4.515 124.249 119.914 -0.301 0.000 2.409 126 V HA 0.506 4.626 4.120 -0.001 0.000 0.291 126 V C -0.803 175.059 176.094 -0.386 0.000 1.020 126 V CA -0.485 61.679 62.300 -0.227 0.000 0.848 126 V CB 1.494 33.214 31.823 -0.173 0.000 0.990 126 V HN 0.663 nan 8.190 nan 0.000 0.430 127 F N 4.097 123.898 119.950 -0.248 0.000 2.411 127 F HA 0.663 5.190 4.527 -0.001 0.000 0.350 127 F C 0.181 175.835 175.800 -0.245 0.000 1.114 127 F CA -0.364 57.474 58.000 -0.270 0.000 1.135 127 F CB 1.712 40.526 39.000 -0.310 0.000 1.120 127 F HN 0.290 nan 8.300 nan 0.000 0.495 128 V N 3.420 123.284 119.914 -0.084 0.000 2.925 128 V HA 0.540 4.659 4.120 -0.001 0.000 0.311 128 V C -0.443 175.581 176.094 -0.116 0.000 1.104 128 V CA -0.728 61.505 62.300 -0.113 0.000 0.954 128 V CB 2.328 34.059 31.823 -0.152 0.000 1.022 128 V HN 0.837 nan 8.190 nan 0.000 0.427 129 S N 4.657 120.291 115.700 -0.110 0.000 2.584 129 S HA 0.218 4.688 4.470 -0.001 0.000 0.270 129 S C 0.968 175.455 174.600 -0.188 0.000 1.346 129 S CA 0.084 58.202 58.200 -0.137 0.000 1.018 129 S CB 0.625 63.756 63.200 -0.115 0.000 0.899 129 S HN 0.806 nan 8.310 nan 0.000 0.542 130 K N 1.425 121.654 120.400 -0.286 0.000 2.074 130 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 130 K C 2.101 178.604 176.600 -0.161 0.000 1.048 130 K CA 1.946 57.993 56.287 -0.401 0.000 0.926 130 K CB -0.301 31.811 32.500 -0.647 0.000 0.713 130 K HN 0.838 nan 8.250 nan 0.000 0.444 131 K N -0.238 120.079 120.400 -0.137 0.000 2.432 131 K HA -0.013 4.307 4.320 -0.001 0.000 0.196 131 K C 1.611 178.172 176.600 -0.065 0.000 1.038 131 K CA 1.358 57.597 56.287 -0.080 0.000 0.986 131 K CB 0.296 32.739 32.500 -0.096 0.000 0.782 131 K HN 0.128 nan 8.250 nan 0.000 0.485 132 G N 1.088 109.839 108.800 -0.081 0.000 3.126 132 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.224 132 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.224 132 G C 1.155 176.005 174.900 -0.083 0.000 1.142 132 G CA -0.287 44.770 45.100 -0.072 0.000 0.759 132 G HN 0.180 nan 8.290 nan 0.000 0.550 133 L N 0.501 121.670 121.223 -0.089 0.000 2.012 133 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 133 L C 2.658 179.460 176.870 -0.113 0.000 1.073 133 L CA 1.886 56.646 54.840 -0.133 0.000 0.748 133 L CB -0.334 41.678 42.059 -0.078 0.000 0.891 133 L HN 0.106 nan 8.230 nan 0.000 0.431 134 Q N 0.056 119.826 119.800 -0.050 0.000 2.061 134 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 134 Q C 2.294 178.269 176.000 -0.041 0.000 0.984 134 Q CA 1.966 57.749 55.803 -0.034 0.000 0.846 134 Q CB -0.345 28.387 28.738 -0.009 0.000 0.902 134 Q HN 0.598 nan 8.270 nan 0.000 0.421 135 K N 0.053 120.428 120.400 -0.041 0.000 2.057 135 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 135 K C 2.099 178.671 176.600 -0.047 0.000 1.049 135 K CA 0.930 57.197 56.287 -0.034 0.000 0.931 135 K CB -0.093 32.393 32.500 -0.023 0.000 0.714 135 K HN 0.130 nan 8.250 nan 0.000 0.440 136 I N 1.353 121.878 120.570 -0.076 0.000 2.286 136 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 136 I C 2.194 178.256 176.117 -0.092 0.000 1.115 136 I CA 1.412 62.656 61.300 -0.094 0.000 1.392 136 I CB -0.983 36.930 38.000 -0.144 0.000 1.065 136 I HN 0.181 nan 8.210 nan 0.000 0.418 137 L N 0.524 121.687 121.223 -0.101 0.000 2.083 137 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 137 L C 2.271 179.124 176.870 -0.028 0.000 1.083 137 L CA 1.116 55.918 54.840 -0.062 0.000 0.752 137 L CB -0.604 41.429 42.059 -0.043 0.000 0.899 137 L HN 0.289 nan 8.230 nan 0.000 0.433 138 N N -0.394 118.290 118.700 -0.028 0.000 2.216 138 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 138 N C 1.900 177.399 175.510 -0.018 0.000 1.017 138 N CA 1.069 54.109 53.050 -0.017 0.000 0.861 138 N CB -0.393 38.085 38.487 -0.015 0.000 0.986 138 N HN 0.103 nan 8.380 nan 0.000 0.428 139 V N 1.705 121.604 119.914 -0.025 0.000 2.343 139 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 139 V C 2.580 178.662 176.094 -0.020 0.000 1.051 139 V CA 1.594 63.880 62.300 -0.023 0.000 1.036 139 V CB -0.615 31.192 31.823 -0.026 0.000 0.654 139 V HN 0.383 nan 8.190 nan 0.000 0.451 140 Q N 0.165 119.950 119.800 -0.024 0.000 2.170 140 Q HA -0.266 4.073 4.340 -0.001 0.000 0.203 140 Q C 2.225 178.222 176.000 -0.005 0.000 0.976 140 Q CA 1.696 57.489 55.803 -0.016 0.000 0.858 140 Q CB -0.116 28.611 28.738 -0.017 0.000 0.907 140 Q HN 0.606 nan 8.270 nan 0.000 0.433 141 K N 0.125 120.523 120.400 -0.003 0.000 2.160 141 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 141 K C 1.574 178.173 176.600 -0.002 0.000 1.047 141 K CA 1.659 57.947 56.287 0.000 0.000 0.930 141 K CB 0.077 32.577 32.500 -0.000 0.000 0.720 141 K HN 0.209 nan 8.250 nan 0.000 0.450 142 K N -0.175 120.222 120.400 -0.006 0.000 2.355 142 K HA 0.188 4.508 4.320 -0.001 0.000 0.198 142 K C 0.069 176.665 176.600 -0.006 0.000 1.039 142 K CA 0.093 56.376 56.287 -0.007 0.000 1.075 142 K CB 0.766 33.260 32.500 -0.011 0.000 0.870 142 K HN -0.007 nan 8.250 nan 0.000 0.540 143 L N 2.730 123.949 121.223 -0.006 0.000 2.470 143 L HA 0.236 4.575 4.340 -0.001 0.000 0.253 143 L C -1.996 174.874 176.870 0.000 0.000 1.163 143 L CA -1.412 53.425 54.840 -0.004 0.000 0.932 143 L CB 1.520 43.575 42.059 -0.006 0.000 1.213 143 L HN -0.142 nan 8.230 nan 0.000 0.485 144 P HA -0.170 nan 4.420 nan 0.000 0.228 144 P C 1.558 178.865 177.300 0.012 0.000 1.151 144 P CA 0.954 64.058 63.100 0.008 0.000 0.770 144 P CB 0.651 32.356 31.700 0.008 0.000 0.786 145 I N -0.225 120.353 120.570 0.013 0.000 2.423 145 I HA -0.146 4.024 4.170 -0.001 0.000 0.254 145 I C 0.885 177.014 176.117 0.020 0.000 1.151 145 I CA 0.774 62.087 61.300 0.021 0.000 1.421 145 I CB -0.124 37.890 38.000 0.024 0.000 1.079 145 I HN -0.211 nan 8.210 nan 0.000 0.431 146 I N 1.724 122.298 120.570 0.006 0.000 2.471 146 I HA -0.093 4.077 4.170 -0.001 0.000 0.294 146 I C 1.172 177.290 176.117 0.002 0.000 1.123 146 I CA 0.400 61.695 61.300 -0.008 0.000 1.336 146 I CB 0.423 38.407 38.000 -0.027 0.000 1.430 146 I HN 0.290 nan 8.210 nan 0.000 0.533 147 Q N 3.748 123.556 119.800 0.013 0.000 2.354 147 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 147 Q C 0.284 176.307 176.000 0.038 0.000 0.933 147 Q CA 0.716 56.544 55.803 0.042 0.000 0.901 147 Q CB 0.435 29.224 28.738 0.085 0.000 1.007 147 Q HN 0.375 nan 8.270 nan 0.000 0.495 148 K N 0.425 120.806 120.400 -0.032 0.000 2.550 148 K HA 0.394 4.713 4.320 -0.001 0.000 0.252 148 K C -2.004 174.468 176.600 -0.214 0.000 0.943 148 K CA -0.142 56.084 56.287 -0.101 0.000 0.806 148 K CB 1.217 33.595 32.500 -0.203 0.000 1.289 148 K HN -0.080 nan 8.250 nan 0.000 0.435 149 I N 5.592 126.068 120.570 -0.157 0.000 2.436 149 I HA 0.493 4.663 4.170 -0.001 0.000 0.289 149 I C -0.485 175.469 176.117 -0.272 0.000 1.010 149 I CA -0.834 60.302 61.300 -0.274 0.000 1.098 149 I CB 1.526 39.330 38.000 -0.326 0.000 1.266 149 I HN 0.466 nan 8.210 nan 0.000 0.434 150 I N 6.300 126.576 120.570 -0.490 0.000 2.433 150 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 150 I C -0.402 175.564 176.117 -0.252 0.000 1.001 150 I CA -0.875 60.160 61.300 -0.442 0.000 1.119 150 I CB 1.984 39.417 38.000 -0.946 0.000 1.289 150 I HN 0.283 nan 8.210 nan 0.000 0.438 151 I N 6.299 126.817 120.570 -0.086 0.000 2.371 151 I HA 0.192 4.361 4.170 -0.001 0.000 0.290 151 I C 0.937 177.047 176.117 -0.012 0.000 1.028 151 I CA 0.001 61.267 61.300 -0.057 0.000 1.345 151 I CB 1.218 39.219 38.000 0.000 0.000 1.407 151 I HN 0.769 nan 8.210 nan 0.000 0.501 152 M N 3.660 123.242 119.600 -0.030 0.000 2.216 152 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 152 M C 0.456 176.761 176.300 0.008 0.000 1.080 152 M CA 1.274 56.575 55.300 0.002 0.000 1.153 152 M CB -0.176 32.401 32.600 -0.038 0.000 1.356 152 M HN 0.539 nan 8.290 nan 0.000 0.432 153 D N -0.127 120.243 120.400 -0.050 0.000 3.071 153 D HA 0.169 4.809 4.640 -0.001 0.000 0.259 153 D C -0.420 175.841 176.300 -0.066 0.000 1.331 153 D CA -0.011 53.965 54.000 -0.041 0.000 0.861 153 D CB 0.244 41.001 40.800 -0.072 0.000 1.059 153 D HN -0.055 nan 8.370 nan 0.000 0.486 154 S N -0.402 115.290 115.700 -0.014 0.000 2.549 154 S HA 0.387 4.856 4.470 -0.001 0.000 0.280 154 S C 0.657 175.294 174.600 0.062 0.000 1.109 154 S CA -0.650 57.550 58.200 -0.001 0.000 0.905 154 S CB 1.792 64.986 63.200 -0.010 0.000 1.081 154 S HN -0.105 nan 8.310 nan 0.000 0.477 155 K N 1.473 121.873 120.400 0.000 0.000 2.029 155 K HA 0.111 4.430 4.320 -0.001 0.000 0.205 155 K C 1.332 177.959 176.600 0.046 0.000 1.042 155 K CA 1.355 57.601 56.287 -0.069 0.000 0.949 155 K CB -1.104 31.313 32.500 -0.139 0.000 0.740 155 K HN 0.871 nan 8.250 nan 0.000 0.442 156 T N 0.293 114.882 114.554 0.059 0.000 2.788 156 T HA 0.169 4.518 4.350 -0.001 0.000 0.280 156 T C 0.198 174.977 174.700 0.133 0.000 0.984 156 T CA -0.854 61.299 62.100 0.088 0.000 0.972 156 T CB 0.547 69.457 68.868 0.070 0.000 1.039 156 T HN -0.083 nan 8.240 nan 0.000 0.530 157 D N 0.242 120.714 120.400 0.119 0.000 2.406 157 D HA 0.149 4.789 4.640 -0.001 0.000 0.234 157 D C -1.003 175.417 176.300 0.200 0.000 1.196 157 D CA 0.759 54.842 54.000 0.139 0.000 0.881 157 D CB -0.039 40.806 40.800 0.074 0.000 1.205 157 D HN 0.652 nan 8.370 nan 0.000 0.453 158 Y N 0.752 121.103 120.300 0.086 0.000 2.317 158 Y HA 0.152 4.701 4.550 -0.001 0.000 0.325 158 Y C -0.467 175.528 175.900 0.159 0.000 1.066 158 Y CA -0.471 57.686 58.100 0.096 0.000 1.203 158 Y CB 0.576 39.088 38.460 0.086 0.000 1.127 158 Y HN 0.448 nan 8.280 nan 0.000 0.451 159 Q N 4.484 124.112 119.800 -0.286 0.000 2.468 159 Q HA -0.248 4.092 4.340 -0.001 0.000 0.289 159 Q C 1.059 177.005 176.000 -0.091 0.000 1.299 159 Q CA 1.264 56.940 55.803 -0.210 0.000 0.838 159 Q CB -1.554 27.003 28.738 -0.301 0.000 1.195 159 Q HN 1.469 nan 8.270 nan 0.000 0.456 160 G N -1.431 107.278 108.800 -0.152 0.000 2.179 160 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 160 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 160 G C -0.132 174.470 174.900 -0.496 0.000 0.977 160 G CA 0.347 45.258 45.100 -0.315 0.000 0.641 160 G HN 0.339 nan 8.290 nan 0.000 0.533 161 F N 1.547 121.503 119.950 0.009 0.000 2.422 161 F HA 0.565 5.091 4.527 -0.001 0.000 0.333 161 F C 1.056 176.880 175.800 0.041 0.000 1.095 161 F CA -0.777 57.234 58.000 0.017 0.000 1.038 161 F CB 1.024 40.037 39.000 0.021 0.000 1.156 161 F HN 0.069 nan 8.300 nan 0.000 0.483 162 Q N 1.163 121.064 119.800 0.169 0.000 2.421 162 Q HA 0.272 4.611 4.340 -0.001 0.000 0.255 162 Q C 0.228 176.314 176.000 0.143 0.000 1.013 162 Q CA -0.362 55.529 55.803 0.147 0.000 0.895 162 Q CB 1.042 29.874 28.738 0.157 0.000 1.271 162 Q HN 0.811 nan 8.270 nan 0.000 0.460 163 S N 0.779 116.576 115.700 0.161 0.000 2.713 163 S HA 0.262 4.731 4.470 -0.001 0.000 0.277 163 S C 1.046 175.745 174.600 0.166 0.000 1.168 163 S CA -0.672 57.624 58.200 0.159 0.000 0.994 163 S CB 0.712 64.037 63.200 0.209 0.000 1.054 163 S HN 0.677 nan 8.310 nan 0.000 0.555 164 M N -0.357 119.329 119.600 0.144 0.000 2.159 164 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 164 M C 1.678 177.984 176.300 0.010 0.000 1.063 164 M CA 1.680 57.026 55.300 0.077 0.000 1.110 164 M CB -0.669 31.889 32.600 -0.070 0.000 1.374 164 M HN 0.782 nan 8.290 nan 0.000 0.411 165 Y N 0.478 120.840 120.300 0.103 0.000 2.163 165 Y HA -0.201 4.349 4.550 -0.001 0.000 0.288 165 Y C 3.077 179.026 175.900 0.081 0.000 1.136 165 Y CA 1.989 60.133 58.100 0.074 0.000 1.147 165 Y CB -1.227 37.260 38.460 0.046 0.000 0.987 165 Y HN 0.380 nan 8.280 nan 0.000 0.509 166 T N -2.726 111.963 114.554 0.225 0.000 2.985 166 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 166 T C 1.747 176.529 174.700 0.137 0.000 1.076 166 T CA 0.646 62.834 62.100 0.147 0.000 1.135 166 T CB -0.892 68.053 68.868 0.128 0.000 0.890 166 T HN 0.275 nan 8.240 nan 0.000 0.480 167 F N 2.258 122.228 119.950 0.034 0.000 2.102 167 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 167 F C 2.220 178.068 175.800 0.080 0.000 1.105 167 F CA 0.811 58.837 58.000 0.043 0.000 1.239 167 F CB -0.693 38.292 39.000 -0.024 0.000 0.991 167 F HN -0.003 nan 8.300 nan 0.000 0.474 168 V N 0.053 119.937 119.914 -0.049 0.000 2.261 168 V HA -0.337 3.783 4.120 -0.001 0.000 0.246 168 V C 2.359 178.350 176.094 -0.172 0.000 1.047 168 V CA 2.557 64.749 62.300 -0.181 0.000 1.015 168 V CB -1.012 30.757 31.823 -0.090 0.000 0.642 168 V HN 0.456 nan 8.190 nan 0.000 0.446 169 T N -0.724 113.784 114.554 -0.077 0.000 2.849 169 T HA -0.171 4.179 4.350 -0.001 0.000 0.270 169 T C 2.050 176.670 174.700 -0.132 0.000 1.066 169 T CA 1.684 63.746 62.100 -0.063 0.000 1.130 169 T CB -0.215 68.653 68.868 -0.002 0.000 0.864 169 T HN 0.455 nan 8.240 nan 0.000 0.481 170 S N 0.048 115.622 115.700 -0.211 0.000 2.428 170 S HA -0.046 4.424 4.470 -0.001 0.000 0.230 170 S C 1.429 175.677 174.600 -0.587 0.000 1.014 170 S CA 0.910 58.881 58.200 -0.382 0.000 0.957 170 S CB -0.115 62.792 63.200 -0.487 0.000 0.784 170 S HN 0.672 nan 8.310 nan 0.000 0.499 171 H N -0.894 117.996 119.070 -0.300 0.000 3.046 171 H HA 0.409 4.965 4.556 -0.001 0.000 0.262 171 H C -0.089 175.096 175.328 -0.238 0.000 1.044 171 H CA -0.349 55.531 56.048 -0.280 0.000 1.209 171 H CB 0.390 29.894 29.762 -0.429 0.000 1.507 171 H HN 0.161 nan 8.280 nan 0.000 0.507 172 L N 3.956 125.083 121.223 -0.160 0.000 2.416 172 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 172 L C -1.765 175.054 176.870 -0.085 0.000 1.161 172 L CA -1.894 52.828 54.840 -0.196 0.000 0.845 172 L CB 0.512 42.441 42.059 -0.216 0.000 1.119 172 L HN 0.080 nan 8.230 nan 0.000 0.464 173 P HA 0.232 nan 4.420 nan 0.000 0.274 173 P C -2.632 174.721 177.300 0.089 0.000 1.246 173 P CA -1.532 61.590 63.100 0.036 0.000 0.795 173 P CB -0.306 31.439 31.700 0.075 0.000 1.006 174 P HA 0.114 nan 4.420 nan 0.000 0.265 174 P C 0.957 178.325 177.300 0.115 0.000 1.193 174 P CA 1.028 64.177 63.100 0.080 0.000 0.765 174 P CB -0.197 31.535 31.700 0.053 0.000 0.823 175 G N 2.008 110.880 108.800 0.120 0.000 2.162 175 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 175 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 175 G C 0.067 175.057 174.900 0.151 0.000 0.976 175 G CA -0.482 44.685 45.100 0.113 0.000 0.655 175 G HN 0.546 nan 8.290 nan 0.000 0.533 176 F N 1.951 121.933 119.950 0.055 0.000 2.623 176 F HA 0.397 4.923 4.527 -0.001 0.000 0.383 176 F C 0.404 176.256 175.800 0.087 0.000 1.077 176 F CA -0.459 57.582 58.000 0.068 0.000 1.268 176 F CB 0.527 39.556 39.000 0.049 0.000 1.053 176 F HN 0.144 nan 8.300 nan 0.000 0.571 177 N N 4.958 123.215 118.700 -0.739 0.000 2.442 177 N HA 0.136 4.875 4.740 -0.001 0.000 0.274 177 N C 0.305 175.381 175.510 -0.723 0.000 1.002 177 N CA -0.332 52.426 53.050 -0.486 0.000 0.910 177 N CB 1.262 39.663 38.487 -0.144 0.000 1.244 177 N HN 0.623 nan 8.380 nan 0.000 0.492 178 E N 1.954 121.862 120.200 -0.486 0.000 2.204 178 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 178 E C 0.399 176.859 176.600 -0.235 0.000 0.989 178 E CA 1.410 57.562 56.400 -0.413 0.000 0.824 178 E CB -0.044 29.474 29.700 -0.302 0.000 0.756 178 E HN 0.630 nan 8.360 nan 0.000 0.477 179 Y N 0.157 120.515 120.300 0.098 0.000 2.523 179 Y HA 0.053 4.603 4.550 -0.000 0.000 0.279 179 Y C 1.120 177.103 175.900 0.139 0.000 1.139 179 Y CA 0.399 58.619 58.100 0.200 0.000 1.296 179 Y CB 0.400 38.933 38.460 0.121 0.000 1.045 179 Y HN -0.017 nan 8.280 nan 0.000 0.538 180 D N -0.545 119.943 120.400 0.147 0.000 2.346 180 D HA -0.049 4.591 4.640 -0.001 0.000 0.206 180 D C 0.252 176.611 176.300 0.099 0.000 1.001 180 D CA 0.112 54.169 54.000 0.094 0.000 0.871 180 D CB -0.253 40.564 40.800 0.029 0.000 0.943 180 D HN 0.134 nan 8.370 nan 0.000 0.518 181 F N 1.717 121.633 119.950 -0.057 0.000 2.602 181 F HA 0.114 4.640 4.527 -0.001 0.000 0.367 181 F C -0.190 175.567 175.800 -0.070 0.000 1.126 181 F CA -0.057 57.931 58.000 -0.020 0.000 1.321 181 F CB 0.593 39.606 39.000 0.021 0.000 1.094 181 F HN -0.355 nan 8.300 nan 0.000 0.594 182 V N 7.752 127.141 119.914 -0.875 0.000 2.444 182 V HA 0.337 4.457 4.120 -0.001 0.000 0.294 182 V C -2.016 173.365 176.094 -1.188 0.000 1.022 182 V CA -1.772 60.048 62.300 -0.800 0.000 0.850 182 V CB 1.347 32.936 31.823 -0.389 0.000 0.992 182 V HN 0.699 nan 8.190 nan 0.000 0.426 183 P HA 0.156 nan 4.420 nan 0.000 0.270 183 P C -0.282 176.850 177.300 -0.279 0.000 1.223 183 P CA -0.235 62.577 63.100 -0.480 0.000 0.785 183 P CB 0.688 32.219 31.700 -0.282 0.000 0.923 184 E N 0.097 120.266 120.200 -0.051 0.000 2.404 184 E HA 0.165 4.515 4.350 -0.001 0.000 0.261 184 E C 0.119 176.615 176.600 -0.174 0.000 1.074 184 E CA 0.149 56.559 56.400 0.017 0.000 0.917 184 E CB 0.423 30.294 29.700 0.285 0.000 0.965 184 E HN 0.292 nan 8.360 nan 0.000 0.433 185 S N 1.900 117.488 115.700 -0.188 0.000 2.472 185 S HA 0.721 5.190 4.470 -0.001 0.000 0.303 185 S C -1.146 173.294 174.600 -0.267 0.000 1.099 185 S CA -0.651 57.315 58.200 -0.390 0.000 1.077 185 S CB 0.030 63.100 63.200 -0.218 0.000 1.031 185 S HN 0.387 nan 8.310 nan 0.000 0.487 186 F N 0.576 120.477 119.950 -0.082 0.000 2.817 186 F HA 0.487 5.014 4.527 -0.000 0.000 0.317 186 F C -0.826 174.921 175.800 -0.089 0.000 1.168 186 F CA -1.369 56.581 58.000 -0.083 0.000 0.911 186 F CB 0.274 39.218 39.000 -0.094 0.000 1.337 186 F HN 0.397 nan 8.300 nan 0.000 0.464 187 D N 1.387 121.917 120.400 0.217 0.000 2.358 187 D HA 0.117 4.756 4.640 -0.001 0.000 0.258 187 D C 0.969 177.370 176.300 0.169 0.000 1.223 187 D CA -0.046 54.021 54.000 0.112 0.000 0.886 187 D CB 1.068 41.913 40.800 0.075 0.000 1.120 187 D HN 0.799 nan 8.370 nan 0.000 0.482 188 R N 2.508 123.059 120.500 0.086 0.000 2.299 188 R HA 0.035 4.374 4.340 -0.001 0.000 0.197 188 R C 0.517 176.883 176.300 0.109 0.000 0.971 188 R CA 0.519 56.695 56.100 0.128 0.000 1.030 188 R CB 0.267 30.604 30.300 0.062 0.000 0.932 188 R HN 0.180 nan 8.270 nan 0.000 0.477 189 D N 1.479 121.911 120.400 0.053 0.000 2.216 189 D HA -0.025 4.615 4.640 -0.001 0.000 0.208 189 D C 1.169 177.488 176.300 0.032 0.000 0.960 189 D CA 1.016 55.029 54.000 0.023 0.000 0.861 189 D CB 0.146 40.940 40.800 -0.011 0.000 0.985 189 D HN 0.339 nan 8.370 nan 0.000 0.493 190 K N 0.033 120.458 120.400 0.042 0.000 2.356 190 K HA 0.106 4.425 4.320 -0.001 0.000 0.195 190 K C 0.298 176.914 176.600 0.028 0.000 1.037 190 K CA 0.377 56.679 56.287 0.026 0.000 1.014 190 K CB 0.619 33.128 32.500 0.015 0.000 0.815 190 K HN -0.072 nan 8.250 nan 0.000 0.507 191 T N 2.532 117.123 114.554 0.062 0.000 2.767 191 T HA 0.259 4.609 4.350 -0.001 0.000 0.288 191 T C 0.004 174.783 174.700 0.131 0.000 0.963 191 T CA -0.555 61.539 62.100 -0.010 0.000 1.019 191 T CB 1.046 69.771 68.868 -0.238 0.000 0.923 191 T HN -0.093 nan 8.240 nan 0.000 0.468 192 I N 3.061 123.679 120.570 0.079 0.000 2.496 192 I HA 0.224 4.393 4.170 -0.001 0.000 0.285 192 I C 1.230 177.450 176.117 0.172 0.000 1.080 192 I CA -0.294 61.074 61.300 0.113 0.000 1.404 192 I CB 0.475 38.505 38.000 0.050 0.000 1.403 192 I HN 0.788 nan 8.210 nan 0.000 0.539 193 A N 7.444 130.328 122.820 0.107 0.000 1.901 193 A HA 0.282 4.602 4.320 -0.001 0.000 0.210 193 A C 0.574 178.161 177.584 0.005 0.000 1.208 193 A CA 0.753 52.741 52.037 -0.081 0.000 0.644 193 A CB 0.298 19.044 19.000 -0.424 0.000 0.863 193 A HN 0.497 nan 8.150 nan 0.000 0.454 194 L N 0.053 121.309 121.223 0.055 0.000 2.401 194 L HA 0.539 4.878 4.340 -0.001 0.000 0.266 194 L C -1.211 175.713 176.870 0.090 0.000 0.991 194 L CA -0.145 54.745 54.840 0.084 0.000 0.818 194 L CB 1.644 43.804 42.059 0.169 0.000 1.321 194 L HN 0.248 nan 8.230 nan 0.000 0.413 195 I N 3.969 124.586 120.570 0.079 0.000 2.405 195 I HA 0.324 4.494 4.170 -0.001 0.000 0.280 195 I C -0.156 176.022 176.117 0.102 0.000 1.027 195 I CA -0.222 61.130 61.300 0.085 0.000 1.161 195 I CB 1.276 39.318 38.000 0.070 0.000 1.300 195 I HN 0.370 nan 8.210 nan 0.000 0.463 196 M N 4.327 124.000 119.600 0.122 0.000 2.478 196 M HA 0.401 4.880 4.480 -0.001 0.000 0.327 196 M C -0.196 176.187 176.300 0.140 0.000 1.187 196 M CA -0.628 54.751 55.300 0.131 0.000 1.022 196 M CB 1.164 33.849 32.600 0.141 0.000 1.629 196 M HN 0.345 nan 8.290 nan 0.000 0.461 197 N N 0.975 119.765 118.700 0.150 0.000 2.498 197 N HA 0.540 5.279 4.740 -0.001 0.000 0.287 197 N C -0.418 175.192 175.510 0.167 0.000 1.097 197 N CA 0.004 53.157 53.050 0.172 0.000 0.973 197 N CB 1.615 40.243 38.487 0.235 0.000 1.153 197 N HN 0.778 nan 8.380 nan 0.000 0.472 205 P HA 0.186 nan 4.420 nan 0.000 0.267 205 P C -1.156 176.121 177.300 -0.040 0.000 1.201 205 P CA -0.076 63.021 63.100 -0.006 0.000 0.775 205 P CB 0.464 32.204 31.700 0.067 0.000 0.854 206 K N 0.301 120.666 120.400 -0.058 0.000 2.168 206 K HA 0.641 4.961 4.320 -0.001 0.000 0.239 206 K C 0.279 176.923 176.600 0.072 0.000 0.999 206 K CA -0.818 55.420 56.287 -0.082 0.000 0.900 206 K CB 1.184 33.447 32.500 -0.395 0.000 1.111 206 K HN 0.533 nan 8.250 nan 0.000 0.452 207 G N 0.323 109.195 108.800 0.120 0.000 2.322 207 G HA2 0.416 4.376 3.960 -0.001 0.000 0.309 207 G HA3 0.416 4.376 3.960 -0.001 0.000 0.309 207 G C -0.886 174.158 174.900 0.240 0.000 1.121 207 G CA -0.459 44.736 45.100 0.159 0.000 0.886 207 G HN 0.272 nan 8.290 nan 0.000 0.447 208 V N 2.369 122.404 119.914 0.201 0.000 2.333 208 V HA 0.533 4.653 4.120 -0.001 0.000 0.274 208 V C 0.725 176.867 176.094 0.081 0.000 1.028 208 V CA -0.812 61.575 62.300 0.144 0.000 0.851 208 V CB 0.982 32.877 31.823 0.119 0.000 1.000 208 V HN 0.971 nan 8.190 nan 0.000 0.456 209 A N 7.209 130.057 122.820 0.046 0.000 2.354 209 A HA 0.720 5.039 4.320 -0.001 0.000 0.281 209 A C -0.398 177.193 177.584 0.012 0.000 1.174 209 A CA -0.212 51.846 52.037 0.035 0.000 0.828 209 A CB -0.035 18.981 19.000 0.027 0.000 1.099 209 A HN 0.829 nan 8.150 nan 0.000 0.516 210 L N 5.131 126.373 121.223 0.032 0.000 2.318 210 L HA 0.349 4.688 4.340 -0.001 0.000 0.277 210 L C -2.427 174.457 176.870 0.024 0.000 1.008 210 L CA -2.086 52.760 54.840 0.010 0.000 0.846 210 L CB 1.815 43.888 42.059 0.024 0.000 1.220 210 L HN 0.420 nan 8.230 nan 0.000 0.423 211 P HA -0.016 nan 4.420 nan 0.000 0.269 211 P C 0.731 178.082 177.300 0.086 0.000 1.217 211 P CA -0.092 63.053 63.100 0.074 0.000 0.783 211 P CB 0.498 32.221 31.700 0.038 0.000 0.898 212 H N 1.371 120.481 119.070 0.067 0.000 2.390 212 H HA -0.211 4.345 4.556 -0.001 0.000 0.298 212 H C 2.072 177.381 175.328 -0.031 0.000 1.106 212 H CA 1.692 57.789 56.048 0.082 0.000 1.297 212 H CB 0.163 30.053 29.762 0.214 0.000 1.375 212 H HN 0.432 nan 8.280 nan 0.000 0.509 213 R N 0.799 121.338 120.500 0.065 0.000 2.119 213 R HA -0.163 4.177 4.340 -0.001 0.000 0.246 213 R C 2.540 178.730 176.300 -0.183 0.000 1.146 213 R CA 2.187 58.242 56.100 -0.075 0.000 0.962 213 R CB -0.285 29.962 30.300 -0.089 0.000 0.863 213 R HN 0.446 nan 8.270 nan 0.000 0.442 214 T N -2.119 112.329 114.554 -0.177 0.000 2.821 214 T HA -0.006 4.344 4.350 -0.001 0.000 0.267 214 T C 1.955 176.422 174.700 -0.388 0.000 1.046 214 T CA 1.087 63.033 62.100 -0.255 0.000 1.139 214 T CB -0.244 68.482 68.868 -0.237 0.000 0.871 214 T HN 0.337 nan 8.240 nan 0.000 0.454 215 A N 0.589 123.168 122.820 -0.400 0.000 1.930 215 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 215 A C 2.782 179.715 177.584 -1.085 0.000 1.175 215 A CA 1.308 52.959 52.037 -0.643 0.000 0.627 215 A CB -1.396 17.356 19.000 -0.413 0.000 0.815 215 A HN 0.727 nan 8.150 nan 0.000 0.443 216 C N -1.122 117.798 119.300 -0.633 0.000 2.413 216 C HA -0.083 4.376 4.460 -0.001 0.000 0.276 216 C C 2.705 177.470 174.990 -0.374 0.000 1.248 216 C CA 1.103 59.866 59.018 -0.426 0.000 1.742 216 C CB -1.320 26.315 27.740 -0.174 0.000 2.017 216 C HN 0.461 nan 8.230 nan 0.000 0.481 217 V N 1.162 120.813 119.914 -0.437 0.000 2.307 217 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 217 V C 2.687 178.454 176.094 -0.546 0.000 1.045 217 V CA 2.137 64.129 62.300 -0.514 0.000 1.024 217 V CB -0.741 30.773 31.823 -0.515 0.000 0.651 217 V HN 0.403 nan 8.190 nan 0.000 0.449 218 R N 0.577 120.803 120.500 -0.457 0.000 2.119 218 R HA -0.196 4.143 4.340 -0.001 0.000 0.246 218 R C 1.881 178.199 176.300 0.029 0.000 1.146 218 R CA 2.013 57.972 56.100 -0.235 0.000 0.962 218 R CB -0.819 29.372 30.300 -0.182 0.000 0.863 218 R HN 0.438 nan 8.270 nan 0.000 0.442 219 F N -0.208 119.712 119.950 -0.050 0.000 2.365 219 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 219 F C 2.608 178.426 175.800 0.030 0.000 1.090 219 F CA 1.098 59.101 58.000 0.006 0.000 1.408 219 F CB -1.266 37.747 39.000 0.022 0.000 1.060 219 F HN 0.153 nan 8.300 nan 0.000 0.534 220 S N -0.725 115.066 115.700 0.152 0.000 2.362 220 S HA -0.145 4.324 4.470 -0.001 0.000 0.221 220 S C 1.890 176.655 174.600 0.275 0.000 1.032 220 S CA 1.082 59.399 58.200 0.195 0.000 0.973 220 S CB -0.534 62.791 63.200 0.208 0.000 0.849 220 S HN 0.528 nan 8.310 nan 0.000 0.465 221 H N 0.670 119.872 119.070 0.220 0.000 2.387 221 H HA 0.038 4.594 4.556 -0.001 0.000 0.299 221 H C 2.502 177.956 175.328 0.209 0.000 1.099 221 H CA 0.976 57.148 56.048 0.207 0.000 1.315 221 H CB -0.204 29.646 29.762 0.146 0.000 1.380 221 H HN 0.548 nan 8.280 nan 0.000 0.513 222 A N 1.706 124.708 122.820 0.303 0.000 1.933 222 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 222 A C 2.171 179.870 177.584 0.192 0.000 1.175 222 A CA 1.587 53.761 52.037 0.228 0.000 0.628 222 A CB -0.306 18.793 19.000 0.164 0.000 0.814 222 A HN 0.532 nan 8.150 nan 0.000 0.444 223 R N -0.413 120.190 120.500 0.171 0.000 2.334 223 R HA 0.130 4.470 4.340 -0.001 0.000 0.216 223 R C -0.389 175.990 176.300 0.131 0.000 0.905 223 R CA 0.008 56.184 56.100 0.126 0.000 1.064 223 R CB -0.357 29.992 30.300 0.082 0.000 1.046 223 R HN 0.354 nan 8.270 nan 0.000 0.508 224 D N 2.561 123.082 120.400 0.202 0.000 2.425 224 D HA 0.045 4.685 4.640 -0.001 0.000 0.247 224 D C -1.628 174.696 176.300 0.040 0.000 1.147 224 D CA -1.713 52.401 54.000 0.190 0.000 0.879 224 D CB 1.744 42.765 40.800 0.369 0.000 1.179 224 D HN -0.031 nan 8.370 nan 0.000 0.456 225 P HA -0.060 nan 4.420 nan 0.000 0.223 225 P C 1.218 178.454 177.300 -0.108 0.000 1.151 225 P CA 0.439 63.425 63.100 -0.189 0.000 0.787 225 P CB 0.434 31.901 31.700 -0.388 0.000 0.788 226 I N -2.473 118.043 120.570 -0.090 0.000 2.556 226 I HA 0.017 4.187 4.170 -0.001 0.000 0.251 226 I C 1.696 177.558 176.117 -0.424 0.000 1.105 226 I CA 1.152 62.284 61.300 -0.280 0.000 1.436 226 I CB -1.438 36.317 38.000 -0.410 0.000 1.139 226 I HN -0.098 nan 8.210 nan 0.000 0.438 227 F N 0.532 120.500 119.950 0.030 0.000 2.727 227 F HA 0.387 4.913 4.527 -0.001 0.000 0.302 227 F C 1.385 177.222 175.800 0.061 0.000 1.097 227 F CA 0.089 58.095 58.000 0.011 0.000 1.330 227 F CB 0.255 39.230 39.000 -0.043 0.000 1.084 227 F HN 0.037 nan 8.300 nan 0.000 0.578 228 G N -0.441 108.479 108.800 0.200 0.000 3.137 228 G HA2 0.346 4.306 3.960 -0.001 0.000 0.196 228 G HA3 0.346 4.306 3.960 -0.001 0.000 0.196 228 G C -1.458 173.554 174.900 0.187 0.000 1.135 228 G CA -0.825 44.407 45.100 0.220 0.000 0.803 228 G HN 0.038 nan 8.290 nan 0.000 0.619 229 N N 0.504 119.346 118.700 0.238 0.000 2.354 229 N HA 0.382 5.122 4.740 -0.001 0.000 0.287 229 N C -0.575 175.060 175.510 0.208 0.000 1.016 229 N CA -0.481 52.711 53.050 0.238 0.000 0.871 229 N CB 2.553 41.275 38.487 0.392 0.000 1.299 229 N HN 0.462 nan 8.380 nan 0.000 0.482 230 Q N 2.255 122.104 119.800 0.083 0.000 2.330 230 Q HA 0.109 4.449 4.340 -0.001 0.000 0.279 230 Q C -0.374 175.709 176.000 0.138 0.000 1.024 230 Q CA 0.040 55.856 55.803 0.022 0.000 0.900 230 Q CB 0.588 29.283 28.738 -0.071 0.000 1.221 230 Q HN 0.553 nan 8.270 nan 0.000 0.396 231 I N 6.214 126.858 120.570 0.124 0.000 2.483 231 I HA 0.044 4.214 4.170 -0.001 0.000 0.291 231 I C -0.057 176.131 176.117 0.119 0.000 1.112 231 I CA 0.425 61.845 61.300 0.201 0.000 1.350 231 I CB -0.216 37.843 38.000 0.098 0.000 1.419 231 I HN 0.458 nan 8.210 nan 0.000 0.523 232 I N 8.297 128.938 120.570 0.119 0.000 2.545 232 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 232 I C -2.283 173.830 176.117 -0.007 0.000 1.040 232 I CA -2.249 59.053 61.300 0.004 0.000 1.068 232 I CB 2.194 40.145 38.000 -0.081 0.000 1.251 232 I HN 0.270 nan 8.210 nan 0.000 0.424 233 P HA 0.078 nan 4.420 nan 0.000 0.267 233 P C -0.528 176.728 177.300 -0.073 0.000 1.200 233 P CA 0.285 63.366 63.100 -0.032 0.000 0.772 233 P CB 0.314 32.000 31.700 -0.023 0.000 0.855 234 D N -1.148 119.207 120.400 -0.075 0.000 2.945 234 D HA -0.123 4.516 4.640 -0.001 0.000 0.225 234 D C -0.543 175.655 176.300 -0.171 0.000 1.158 234 D CA 1.145 55.087 54.000 -0.096 0.000 0.805 234 D CB -2.004 38.752 40.800 -0.074 0.000 1.098 234 D HN 0.330 nan 8.370 nan 0.000 0.426 235 T N 0.442 114.837 114.554 -0.264 0.000 2.870 235 T HA 0.489 4.838 4.350 -0.001 0.000 0.300 235 T C 0.513 174.930 174.700 -0.471 0.000 0.989 235 T CA 0.417 62.211 62.100 -0.509 0.000 1.139 235 T CB 1.438 69.663 68.868 -1.072 0.000 0.920 235 T HN 0.322 nan 8.240 nan 0.000 0.537 236 A N 3.853 126.429 122.820 -0.408 0.000 2.371 236 A HA 0.800 5.119 4.320 -0.001 0.000 0.311 236 A C -0.680 176.678 177.584 -0.376 0.000 1.068 236 A CA -0.752 51.084 52.037 -0.335 0.000 0.744 236 A CB 0.828 19.698 19.000 -0.218 0.000 1.239 236 A HN 0.804 nan 8.150 nan 0.000 0.435 237 I N 1.555 121.890 120.570 -0.392 0.000 2.530 237 I HA 0.416 4.586 4.170 -0.001 0.000 0.297 237 I C -0.872 175.090 176.117 -0.259 0.000 1.011 237 I CA -0.744 60.326 61.300 -0.383 0.000 1.107 237 I CB 2.066 39.677 38.000 -0.647 0.000 1.285 237 I HN 0.573 nan 8.210 nan 0.000 0.436 238 L N 5.531 126.629 121.223 -0.209 0.000 2.298 238 L HA 0.558 4.898 4.340 -0.001 0.000 0.284 238 L C -0.428 176.401 176.870 -0.069 0.000 1.013 238 L CA 0.289 55.022 54.840 -0.178 0.000 0.824 238 L CB 1.385 43.261 42.059 -0.305 0.000 1.221 238 L HN 0.541 nan 8.230 nan 0.000 0.418 239 S N 3.701 119.396 115.700 -0.009 0.000 2.530 239 S HA 0.449 4.919 4.470 -0.001 0.000 0.322 239 S C -0.087 174.525 174.600 0.021 0.000 1.085 239 S CA -0.473 57.753 58.200 0.043 0.000 1.096 239 S CB 1.417 64.717 63.200 0.167 0.000 0.988 239 S HN 0.604 nan 8.310 nan 0.000 0.466 240 V N 6.524 126.451 119.914 0.023 0.000 3.176 240 V HA 0.339 4.458 4.120 -0.001 0.000 0.332 240 V C 0.084 176.114 176.094 -0.106 0.000 1.414 240 V CA 0.148 62.448 62.300 -0.001 0.000 1.133 240 V CB 0.186 32.102 31.823 0.154 0.000 1.088 240 V HN 0.767 nan 8.190 nan 0.000 0.473 241 V N -0.331 119.481 119.914 -0.171 0.000 2.785 241 V HA 0.665 4.784 4.120 -0.001 0.000 0.300 241 V C -2.401 173.537 176.094 -0.260 0.000 1.062 241 V CA -2.315 59.850 62.300 -0.225 0.000 1.029 241 V CB 0.806 32.394 31.823 -0.391 0.000 1.024 241 V HN 0.249 nan 8.190 nan 0.000 0.477 242 P HA 0.232 nan 4.420 nan 0.000 0.276 242 P C 0.098 177.192 177.300 -0.344 0.000 1.235 242 P CA -0.048 62.761 63.100 -0.485 0.000 0.772 242 P CB 0.441 31.698 31.700 -0.739 0.000 0.871 243 F N 1.655 121.272 119.950 -0.555 0.000 2.407 243 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 243 F C 2.190 177.742 175.800 -0.414 0.000 1.097 243 F CA 1.308 58.966 58.000 -0.570 0.000 1.422 243 F CB -1.614 36.634 39.000 -1.254 0.000 1.067 243 F HN 0.522 nan 8.300 nan 0.000 0.539 244 H N -3.064 115.995 119.070 -0.018 0.000 2.547 244 H HA 0.031 4.587 4.556 -0.000 0.000 0.272 244 H C 1.010 176.423 175.328 0.142 0.000 0.989 244 H CA 0.626 56.751 56.048 0.129 0.000 1.214 244 H CB -0.663 29.176 29.762 0.128 0.000 1.389 244 H HN 0.187 nan 8.280 nan 0.000 0.577 245 H N 0.287 119.324 119.070 -0.055 0.000 2.544 245 H HA 0.309 4.865 4.556 -0.001 0.000 0.342 245 H C 1.261 176.668 175.328 0.133 0.000 1.185 245 H CA 0.068 56.170 56.048 0.090 0.000 1.264 245 H CB 1.728 31.507 29.762 0.028 0.000 1.607 245 H HN 0.324 nan 8.280 nan 0.000 0.550 246 G N 2.139 110.806 108.800 -0.222 0.000 2.422 246 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 246 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 246 G C 1.233 176.372 174.900 0.399 0.000 1.146 246 G CA 0.368 45.545 45.100 0.129 0.000 0.769 246 G HN 0.571 nan 8.290 nan 0.000 0.547 247 F N 2.666 122.846 119.950 0.382 0.000 2.069 247 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 247 F C 2.532 178.471 175.800 0.231 0.000 1.113 247 F CA 1.331 59.517 58.000 0.310 0.000 1.214 247 F CB -0.915 38.262 39.000 0.295 0.000 0.978 247 F HN 0.130 nan 8.300 nan 0.000 0.474 248 G N 0.020 108.979 108.800 0.266 0.000 2.402 248 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 248 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 248 G C 1.592 176.566 174.900 0.123 0.000 1.162 248 G CA 1.012 46.207 45.100 0.158 0.000 0.777 248 G HN 0.397 nan 8.290 nan 0.000 0.539 249 M N -0.157 119.491 119.600 0.080 0.000 2.099 249 M HA 0.217 4.696 4.480 -0.001 0.000 0.262 249 M C 1.796 177.943 176.300 -0.254 0.000 1.067 249 M CA 1.301 56.540 55.300 -0.101 0.000 1.124 249 M CB -0.449 31.921 32.600 -0.382 0.000 1.353 249 M HN 0.129 nan 8.290 nan 0.000 0.410 250 F N -0.549 119.476 119.950 0.125 0.000 2.619 250 F HA 0.118 4.644 4.527 -0.001 0.000 0.293 250 F C 2.347 178.139 175.800 -0.014 0.000 1.119 250 F CA 1.255 59.303 58.000 0.081 0.000 1.445 250 F CB -1.163 37.881 39.000 0.073 0.000 1.119 250 F HN 0.306 nan 8.300 nan 0.000 0.573 251 T N -3.439 111.142 114.554 0.045 0.000 2.770 251 T HA -0.137 4.213 4.350 -0.001 0.000 0.263 251 T C 2.001 176.246 174.700 -0.758 0.000 1.039 251 T CA 1.834 63.722 62.100 -0.352 0.000 1.142 251 T CB -0.989 67.746 68.868 -0.220 0.000 0.868 251 T HN 0.111 nan 8.240 nan 0.000 0.435 252 T N 2.606 116.898 114.554 -0.436 0.000 2.746 252 T HA 0.095 4.445 4.350 -0.001 0.000 0.267 252 T C 1.956 176.349 174.700 -0.510 0.000 1.039 252 T CA 1.153 62.960 62.100 -0.489 0.000 1.142 252 T CB -0.602 67.815 68.868 -0.752 0.000 0.866 252 T HN 0.251 nan 8.240 nan 0.000 0.444 253 L N 0.638 121.648 121.223 -0.355 0.000 2.079 253 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 253 L C 2.960 179.696 176.870 -0.224 0.000 1.081 253 L CA 1.428 56.159 54.840 -0.182 0.000 0.752 253 L CB -0.892 41.288 42.059 0.202 0.000 0.896 253 L HN 0.379 nan 8.230 nan 0.000 0.433 254 G N -1.357 107.354 108.800 -0.149 0.000 2.403 254 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 254 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 254 G C 1.238 175.990 174.900 -0.247 0.000 1.154 254 G CA 0.241 45.246 45.100 -0.160 0.000 0.784 254 G HN 0.227 nan 8.290 nan 0.000 0.538 255 Y N 0.860 121.040 120.300 -0.201 0.000 2.224 255 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 255 Y C 2.723 178.390 175.900 -0.387 0.000 1.146 255 Y CA 0.167 58.088 58.100 -0.299 0.000 1.182 255 Y CB -0.802 37.588 38.460 -0.118 0.000 0.983 255 Y HN 0.095 nan 8.280 nan 0.000 0.524 256 L N -0.932 120.176 121.223 -0.192 0.000 2.046 256 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 256 L C 2.302 179.131 176.870 -0.069 0.000 1.077 256 L CA 0.840 55.617 54.840 -0.105 0.000 0.747 256 L CB -0.589 41.379 42.059 -0.151 0.000 0.896 256 L HN 0.173 nan 8.230 nan 0.000 0.432 257 I N -0.314 120.119 120.570 -0.228 0.000 2.264 257 I HA -0.328 3.841 4.170 -0.001 0.000 0.248 257 I C 2.313 178.355 176.117 -0.125 0.000 1.111 257 I CA 1.460 62.634 61.300 -0.210 0.000 1.382 257 I CB -0.840 36.903 38.000 -0.429 0.000 1.060 257 I HN 0.443 nan 8.210 nan 0.000 0.418 258 C N 0.388 119.460 119.300 -0.379 0.000 2.539 258 C HA 0.248 4.707 4.460 -0.001 0.000 0.268 258 C C 1.859 176.375 174.990 -0.789 0.000 1.395 258 C CA 0.586 59.215 59.018 -0.648 0.000 1.757 258 C CB -0.959 25.910 27.740 -1.451 0.000 1.851 258 C HN 0.772 nan 8.230 nan 0.000 0.545 259 G N 0.185 108.447 108.800 -0.897 0.000 2.143 259 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.248 259 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.248 259 G C -0.053 174.531 174.900 -0.526 0.000 0.991 259 G CA -0.230 43.912 45.100 -1.597 0.000 0.689 259 G HN 0.331 nan 8.290 nan 0.000 0.522 260 F N -0.055 119.720 119.950 -0.291 0.000 2.375 260 F HA 0.581 5.107 4.527 -0.001 0.000 0.313 260 F C 1.268 176.950 175.800 -0.197 0.000 1.176 260 F CA -1.591 56.267 58.000 -0.238 0.000 1.142 260 F CB 0.528 39.368 39.000 -0.267 0.000 1.275 260 F HN 0.080 nan 8.300 nan 0.000 0.544 261 R N 0.951 121.427 120.500 -0.040 0.000 2.198 261 R HA 0.496 4.836 4.340 -0.001 0.000 0.339 261 R C -1.736 174.402 176.300 -0.269 0.000 1.020 261 R CA -0.257 55.739 56.100 -0.172 0.000 0.864 261 R CB 0.449 30.652 30.300 -0.161 0.000 1.105 261 R HN 0.434 nan 8.270 nan 0.000 0.463 262 V N 6.385 126.077 119.914 -0.369 0.000 2.320 262 V HA 0.150 4.269 4.120 -0.001 0.000 0.265 262 V C 0.024 176.035 176.094 -0.138 0.000 1.048 262 V CA -0.664 61.459 62.300 -0.296 0.000 0.865 262 V CB 1.231 32.807 31.823 -0.411 0.000 1.043 262 V HN 0.492 nan 8.190 nan 0.000 0.474 263 V N 7.245 127.051 119.914 -0.179 0.000 2.427 263 V HA 0.327 4.446 4.120 -0.001 0.000 0.268 263 V C 0.048 176.100 176.094 -0.069 0.000 1.046 263 V CA -0.313 61.858 62.300 -0.215 0.000 0.970 263 V CB 0.858 32.438 31.823 -0.405 0.000 1.001 263 V HN 0.755 nan 8.190 nan 0.000 0.476 264 L N 3.802 125.029 121.223 0.008 0.000 2.330 264 L HA 0.903 5.243 4.340 -0.001 0.000 0.271 264 L C -0.485 176.338 176.870 -0.080 0.000 1.013 264 L CA -0.596 54.265 54.840 0.035 0.000 0.816 264 L CB 1.721 43.886 42.059 0.175 0.000 1.287 264 L HN 0.489 nan 8.230 nan 0.000 0.435 265 M N 1.687 121.230 119.600 -0.094 0.000 2.393 265 M HA 0.358 4.837 4.480 -0.001 0.000 0.299 265 M C -0.761 175.518 176.300 -0.034 0.000 1.103 265 M CA -0.495 54.740 55.300 -0.108 0.000 0.910 265 M CB 2.283 34.816 32.600 -0.112 0.000 1.659 265 M HN 0.809 nan 8.290 nan 0.000 0.445 266 Y N 0.027 120.448 120.300 0.201 0.000 2.449 266 Y HA 0.450 4.999 4.550 -0.001 0.000 0.254 266 Y C -0.018 175.863 175.900 -0.032 0.000 1.140 266 Y CA -0.683 57.390 58.100 -0.046 0.000 1.272 266 Y CB 0.174 38.561 38.460 -0.121 0.000 1.114 266 Y HN 0.482 nan 8.280 nan 0.000 0.525 267 R N -0.285 120.181 120.500 -0.057 0.000 2.626 267 R HA 0.350 4.690 4.340 -0.001 0.000 0.274 267 R C -1.773 174.563 176.300 0.061 0.000 1.031 267 R CA -0.877 55.257 56.100 0.057 0.000 0.898 267 R CB 0.890 31.231 30.300 0.069 0.000 1.222 267 R HN 0.053 nan 8.270 nan 0.000 0.455 268 F N 2.314 122.222 119.950 -0.069 0.000 2.495 268 F HA 0.213 4.740 4.527 -0.001 0.000 0.365 268 F C -0.516 175.205 175.800 -0.133 0.000 1.090 268 F CA 0.544 58.467 58.000 -0.129 0.000 1.235 268 F CB 0.801 39.647 39.000 -0.257 0.000 1.119 268 F HN 0.557 nan 8.300 nan 0.000 0.562 269 E N 4.507 124.014 120.200 -1.156 0.000 2.308 269 E HA 0.084 4.433 4.350 -0.001 0.000 0.275 269 E C 0.163 176.135 176.600 -1.047 0.000 0.890 269 E CA -0.639 55.237 56.400 -0.874 0.000 0.754 269 E CB 1.992 31.493 29.700 -0.332 0.000 1.207 269 E HN 0.757 nan 8.360 nan 0.000 0.426 270 E N 2.387 122.155 120.200 -0.720 0.000 2.038 270 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 270 E C 0.970 177.567 176.600 -0.005 0.000 1.000 270 E CA 1.731 57.987 56.400 -0.241 0.000 0.803 270 E CB 0.273 30.067 29.700 0.158 0.000 0.750 270 E HN 0.550 nan 8.360 nan 0.000 0.448 271 E N 0.165 120.360 120.200 -0.009 0.000 2.047 271 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 271 E C 2.166 178.759 176.600 -0.013 0.000 0.987 271 E CA 0.856 57.291 56.400 0.058 0.000 0.799 271 E CB -0.130 29.627 29.700 0.094 0.000 0.752 271 E HN 0.184 nan 8.360 nan 0.000 0.449 272 L N 0.594 121.779 121.223 -0.064 0.000 2.042 272 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 272 L C 2.069 178.889 176.870 -0.084 0.000 1.076 272 L CA 1.612 56.397 54.840 -0.091 0.000 0.749 272 L CB -0.593 41.380 42.059 -0.145 0.000 0.893 272 L HN 0.098 nan 8.230 nan 0.000 0.432 273 F N -0.497 119.323 119.950 -0.217 0.000 2.095 273 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 273 F C 2.096 177.827 175.800 -0.115 0.000 1.104 273 F CA 1.970 59.901 58.000 -0.114 0.000 1.232 273 F CB -0.208 38.810 39.000 0.030 0.000 0.987 273 F HN 0.052 nan 8.300 nan 0.000 0.475 274 L N -0.270 120.953 121.223 -0.001 0.000 2.109 274 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 274 L C 2.630 179.151 176.870 -0.581 0.000 1.086 274 L CA 1.350 55.955 54.840 -0.392 0.000 0.760 274 L CB -0.688 40.899 42.059 -0.787 0.000 0.910 274 L HN 0.089 nan 8.230 nan 0.000 0.437 275 R N -0.117 120.159 120.500 -0.374 0.000 2.090 275 R HA -0.109 4.230 4.340 -0.001 0.000 0.228 275 R C 2.433 178.649 176.300 -0.140 0.000 1.110 275 R CA 1.468 57.527 56.100 -0.068 0.000 0.973 275 R CB -0.002 30.332 30.300 0.058 0.000 0.869 275 R HN 0.200 nan 8.270 nan 0.000 0.440 276 S N 1.129 116.724 115.700 -0.175 0.000 2.356 276 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 276 S C 1.883 176.414 174.600 -0.115 0.000 1.032 276 S CA 1.223 59.356 58.200 -0.111 0.000 1.005 276 S CB -0.236 62.937 63.200 -0.044 0.000 0.867 276 S HN 0.276 nan 8.310 nan 0.000 0.449 277 L N 1.339 122.402 121.223 -0.267 0.000 2.013 277 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 277 L C 2.882 179.691 176.870 -0.102 0.000 1.073 277 L CA 1.780 56.487 54.840 -0.222 0.000 0.753 277 L CB -0.648 41.256 42.059 -0.258 0.000 0.890 277 L HN 0.432 nan 8.230 nan 0.000 0.432 278 Q N 0.120 119.877 119.800 -0.072 0.000 1.993 278 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 278 Q C 1.728 177.690 176.000 -0.062 0.000 0.984 278 Q CA 2.108 57.906 55.803 -0.009 0.000 0.837 278 Q CB 0.062 28.859 28.738 0.099 0.000 0.902 278 Q HN 0.418 nan 8.270 nan 0.000 0.423 279 D N -0.699 119.612 120.400 -0.149 0.000 2.183 279 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 279 D C 1.058 177.188 176.300 -0.284 0.000 0.969 279 D CA 0.940 54.788 54.000 -0.254 0.000 0.842 279 D CB -0.042 40.510 40.800 -0.414 0.000 0.957 279 D HN 0.374 nan 8.370 nan 0.000 0.484 280 Y N 0.565 120.814 120.300 -0.085 0.000 2.466 280 Y HA 0.179 4.729 4.550 -0.001 0.000 0.272 280 Y C 0.314 176.150 175.900 -0.106 0.000 1.169 280 Y CA -0.305 57.737 58.100 -0.097 0.000 1.285 280 Y CB -0.190 38.196 38.460 -0.124 0.000 1.078 280 Y HN -0.203 nan 8.280 nan 0.000 0.523 281 K N 0.333 120.740 120.400 0.011 0.000 3.156 281 K HA -0.193 4.127 4.320 -0.001 0.000 0.266 281 K C -0.662 175.906 176.600 -0.053 0.000 0.966 281 K CA 0.064 56.337 56.287 -0.024 0.000 0.719 281 K CB -1.644 30.839 32.500 -0.028 0.000 1.333 281 K HN 0.163 nan 8.250 nan 0.000 0.468 282 I N 1.629 122.158 120.570 -0.068 0.000 2.710 282 I HA -0.105 4.065 4.170 -0.001 0.000 0.286 282 I C 1.770 177.812 176.117 -0.124 0.000 1.181 282 I CA 0.739 61.964 61.300 -0.124 0.000 1.430 282 I CB 0.854 38.755 38.000 -0.165 0.000 1.367 282 I HN 0.344 nan 8.210 nan 0.000 0.577 283 Q N 2.978 122.682 119.800 -0.160 0.000 2.339 283 Q HA 0.074 4.413 4.340 -0.001 0.000 0.205 283 Q C 0.432 176.378 176.000 -0.090 0.000 0.925 283 Q CA 0.513 56.242 55.803 -0.124 0.000 0.898 283 Q CB 0.472 29.091 28.738 -0.199 0.000 1.013 283 Q HN 0.677 nan 8.270 nan 0.000 0.504 284 S N -0.542 115.067 115.700 -0.152 0.000 2.575 284 S HA 0.773 5.243 4.470 -0.001 0.000 0.278 284 S C -1.717 172.808 174.600 -0.126 0.000 1.139 284 S CA -0.667 57.467 58.200 -0.110 0.000 0.954 284 S CB 1.405 64.547 63.200 -0.097 0.000 1.054 284 S HN 0.184 nan 8.310 nan 0.000 0.483 285 A N 4.703 127.469 122.820 -0.089 0.000 2.365 285 A HA 0.829 5.148 4.320 -0.001 0.000 0.318 285 A C -1.168 176.435 177.584 0.032 0.000 1.091 285 A CA -0.719 51.278 52.037 -0.067 0.000 0.763 285 A CB 0.932 19.863 19.000 -0.114 0.000 1.248 285 A HN 0.824 nan 8.150 nan 0.000 0.442 286 L N 2.444 123.702 121.223 0.058 0.000 2.322 286 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 286 L C -0.937 175.950 176.870 0.029 0.000 1.014 286 L CA -0.403 54.480 54.840 0.072 0.000 0.815 286 L CB 1.345 43.314 42.059 -0.151 0.000 1.247 286 L HN 0.576 nan 8.230 nan 0.000 0.421 287 L N 3.395 124.677 121.223 0.098 0.000 2.381 287 L HA 0.553 4.892 4.340 -0.001 0.000 0.268 287 L C 0.137 177.151 176.870 0.240 0.000 0.997 287 L CA -1.165 53.650 54.840 -0.041 0.000 0.818 287 L CB 2.350 44.086 42.059 -0.538 0.000 1.310 287 L HN 0.398 nan 8.230 nan 0.000 0.416 288 V N 0.179 120.151 119.914 0.097 0.000 3.139 288 V HA 0.124 4.244 4.120 -0.001 0.000 0.307 288 V C -1.822 174.421 176.094 0.247 0.000 1.095 288 V CA -0.665 61.732 62.300 0.162 0.000 1.160 288 V CB 0.066 31.888 31.823 -0.001 0.000 1.003 288 V HN 0.643 nan 8.190 nan 0.000 0.489 289 P HA -0.132 nan 4.420 nan 0.000 0.216 289 P C 1.670 179.116 177.300 0.244 0.000 1.153 289 P CA 2.367 65.631 63.100 0.274 0.000 0.858 289 P CB -0.208 31.567 31.700 0.126 0.000 0.789 290 T N -3.988 110.630 114.554 0.107 0.000 3.118 290 T HA 0.062 4.412 4.350 -0.001 0.000 0.260 290 T C 1.643 176.338 174.700 -0.009 0.000 1.139 290 T CA 0.422 62.556 62.100 0.057 0.000 1.085 290 T CB -0.966 67.910 68.868 0.014 0.000 0.934 290 T HN 0.032 nan 8.240 nan 0.000 0.518 291 L N -1.005 120.163 121.223 -0.091 0.000 2.313 291 L HA 0.205 4.545 4.340 -0.001 0.000 0.214 291 L C 2.073 178.868 176.870 -0.125 0.000 1.119 291 L CA 0.698 55.352 54.840 -0.309 0.000 0.809 291 L CB -0.471 41.264 42.059 -0.541 0.000 0.933 291 L HN 0.203 nan 8.230 nan 0.000 0.449 292 F N 0.087 120.074 119.950 0.061 0.000 2.146 292 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 292 F C 2.737 178.607 175.800 0.115 0.000 1.096 292 F CA 1.451 59.531 58.000 0.133 0.000 1.275 292 F CB -0.525 38.532 39.000 0.095 0.000 1.008 292 F HN -0.035 nan 8.300 nan 0.000 0.480 293 S N 0.095 115.940 115.700 0.241 0.000 2.382 293 S HA -0.225 4.245 4.470 -0.001 0.000 0.228 293 S C 1.851 176.488 174.600 0.061 0.000 1.027 293 S CA 1.240 59.518 58.200 0.130 0.000 0.991 293 S CB -0.826 62.426 63.200 0.088 0.000 0.823 293 S HN 0.393 nan 8.310 nan 0.000 0.469 294 F N 1.558 121.432 119.950 -0.127 0.000 2.102 294 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 294 F C 1.677 177.321 175.800 -0.261 0.000 1.105 294 F CA 1.375 59.212 58.000 -0.271 0.000 1.239 294 F CB -0.341 38.335 39.000 -0.541 0.000 0.991 294 F HN 0.111 nan 8.300 nan 0.000 0.474 295 F N 0.433 120.450 119.950 0.110 0.000 2.502 295 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 295 F C 2.428 178.225 175.800 -0.004 0.000 1.111 295 F CA 0.755 58.807 58.000 0.087 0.000 1.445 295 F CB -1.234 37.927 39.000 0.268 0.000 1.081 295 F HN 0.072 nan 8.300 nan 0.000 0.558 296 A N -0.324 122.579 122.820 0.138 0.000 2.067 296 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 296 A C 2.106 179.664 177.584 -0.044 0.000 1.158 296 A CA 1.264 53.344 52.037 0.071 0.000 0.661 296 A CB -0.448 18.602 19.000 0.083 0.000 0.801 296 A HN 0.342 nan 8.150 nan 0.000 0.452 297 K N -0.281 120.016 120.400 -0.171 0.000 2.323 297 K HA 0.118 4.437 4.320 -0.001 0.000 0.197 297 K C 0.884 177.323 176.600 -0.268 0.000 1.043 297 K CA 0.314 56.460 56.287 -0.235 0.000 0.997 297 K CB 0.188 32.498 32.500 -0.316 0.000 0.807 297 K HN 0.283 nan 8.250 nan 0.000 0.497 298 S N 0.902 116.419 115.700 -0.305 0.000 2.562 298 S HA 0.007 4.477 4.470 -0.001 0.000 0.281 298 S C 0.952 175.505 174.600 -0.078 0.000 1.333 298 S CA -0.079 57.996 58.200 -0.208 0.000 1.052 298 S CB 0.646 63.844 63.200 -0.003 0.000 0.884 298 S HN 0.400 nan 8.310 nan 0.000 0.506 299 T N 2.805 117.334 114.554 -0.041 0.000 3.040 299 T HA 0.213 4.563 4.350 -0.001 0.000 0.266 299 T C 1.122 175.840 174.700 0.031 0.000 1.005 299 T CA -0.257 61.833 62.100 -0.017 0.000 0.906 299 T CB 0.031 68.888 68.868 -0.018 0.000 1.082 299 T HN 0.405 nan 8.240 nan 0.000 0.531 300 L N 0.958 122.234 121.223 0.089 0.000 2.418 300 L HA 0.496 4.835 4.340 -0.001 0.000 0.218 300 L C 1.938 178.950 176.870 0.237 0.000 1.125 300 L CA 0.618 55.562 54.840 0.174 0.000 0.835 300 L CB -0.570 41.637 42.059 0.247 0.000 0.953 300 L HN 0.288 nan 8.230 nan 0.000 0.454 301 I N -0.151 120.488 120.570 0.115 0.000 2.194 301 I HA -0.367 3.803 4.170 -0.001 0.000 0.246 301 I C 1.635 177.813 176.117 0.101 0.000 1.093 301 I CA 1.481 62.791 61.300 0.018 0.000 1.355 301 I CB -0.455 37.329 38.000 -0.360 0.000 1.046 301 I HN 0.269 nan 8.210 nan 0.000 0.413 302 D N 0.920 121.355 120.400 0.058 0.000 2.271 302 D HA -0.182 4.458 4.640 -0.001 0.000 0.207 302 D C 1.741 178.088 176.300 0.078 0.000 0.983 302 D CA 1.148 55.194 54.000 0.076 0.000 0.878 302 D CB -0.258 40.568 40.800 0.044 0.000 0.920 302 D HN 0.393 nan 8.370 nan 0.000 0.479 303 K N -0.845 119.605 120.400 0.083 0.000 2.404 303 K HA 0.083 4.402 4.320 -0.001 0.000 0.194 303 K C -0.309 176.125 176.600 -0.276 0.000 1.023 303 K CA 0.001 56.225 56.287 -0.105 0.000 1.094 303 K CB 0.442 32.822 32.500 -0.200 0.000 0.841 303 K HN 0.196 nan 8.250 nan 0.000 0.523 304 Y N 0.135 120.451 120.300 0.026 0.000 2.549 304 Y HA 0.170 4.719 4.550 -0.001 0.000 0.339 304 Y C -0.007 175.910 175.900 0.028 0.000 1.053 304 Y CA -1.745 56.370 58.100 0.024 0.000 1.105 304 Y CB 1.077 39.559 38.460 0.038 0.000 1.258 304 Y HN -0.146 nan 8.280 nan 0.000 0.478 305 D N 2.444 122.939 120.400 0.159 0.000 2.411 305 D HA 0.211 4.850 4.640 -0.001 0.000 0.225 305 D C -0.496 175.867 176.300 0.106 0.000 1.156 305 D CA 0.164 54.221 54.000 0.096 0.000 0.874 305 D CB 0.305 41.132 40.800 0.046 0.000 1.034 305 D HN 0.573 nan 8.370 nan 0.000 0.502 306 L N 3.055 124.351 121.223 0.122 0.000 3.062 306 L HA 0.101 4.440 4.340 -0.001 0.000 0.255 306 L C 1.728 178.655 176.870 0.095 0.000 1.274 306 L CA -0.208 54.702 54.840 0.116 0.000 1.047 306 L CB 0.093 42.261 42.059 0.182 0.000 1.402 306 L HN 0.276 nan 8.230 nan 0.000 0.550 307 S N -2.069 113.669 115.700 0.064 0.000 2.522 307 S HA -0.029 4.440 4.470 -0.001 0.000 0.227 307 S C 1.325 175.946 174.600 0.034 0.000 0.986 307 S CA 0.271 58.499 58.200 0.048 0.000 0.929 307 S CB -0.152 63.063 63.200 0.025 0.000 0.769 307 S HN 0.492 nan 8.310 nan 0.000 0.529 308 N N 1.025 119.737 118.700 0.020 0.000 2.463 308 N HA 0.136 4.875 4.740 -0.001 0.000 0.181 308 N C 0.034 175.549 175.510 0.009 0.000 1.078 308 N CA 0.073 53.123 53.050 0.001 0.000 0.902 308 N CB -0.121 38.352 38.487 -0.024 0.000 0.970 308 N HN 0.375 nan 8.380 nan 0.000 0.451 309 L N 1.361 122.600 121.223 0.026 0.000 2.418 309 L HA 0.023 4.363 4.340 -0.001 0.000 0.274 309 L C 1.172 178.081 176.870 0.065 0.000 1.135 309 L CA 0.360 55.210 54.840 0.018 0.000 0.870 309 L CB 0.658 42.726 42.059 0.015 0.000 1.154 309 L HN 0.036 nan 8.230 nan 0.000 0.462 310 H N 3.213 122.251 119.070 -0.052 0.000 2.557 310 H HA 0.286 4.842 4.556 -0.001 0.000 0.281 310 H C -0.268 175.042 175.328 -0.029 0.000 0.990 310 H CA 0.869 56.895 56.048 -0.037 0.000 1.278 310 H CB 0.573 30.300 29.762 -0.058 0.000 1.451 310 H HN 0.752 nan 8.280 nan 0.000 0.516 311 E N -0.156 120.000 120.200 -0.072 0.000 2.392 311 E HA 0.333 4.682 4.350 -0.001 0.000 0.279 311 E C -1.534 175.017 176.600 -0.081 0.000 0.964 311 E CA -0.924 55.405 56.400 -0.119 0.000 0.777 311 E CB 1.784 31.430 29.700 -0.090 0.000 1.249 311 E HN 0.152 nan 8.360 nan 0.000 0.449 312 I N 1.357 121.890 120.570 -0.063 0.000 2.406 312 I HA 0.616 4.785 4.170 -0.001 0.000 0.290 312 I C -0.654 175.548 176.117 0.142 0.000 0.999 312 I CA -0.940 60.343 61.300 -0.027 0.000 1.124 312 I CB 1.853 39.767 38.000 -0.144 0.000 1.289 312 I HN 0.716 nan 8.210 nan 0.000 0.441 313 A N 4.582 127.544 122.820 0.238 0.000 2.342 313 A HA 0.767 5.086 4.320 -0.001 0.000 0.323 313 A C -0.221 177.680 177.584 0.528 0.000 1.125 313 A CA -0.488 51.745 52.037 0.327 0.000 0.785 313 A CB 1.365 20.570 19.000 0.341 0.000 1.221 313 A HN 0.720 nan 8.150 nan 0.000 0.463 314 S N 1.243 117.144 115.700 0.335 0.000 2.593 314 S HA 0.662 5.132 4.470 -0.001 0.000 0.297 314 S C 0.860 175.309 174.600 -0.251 0.000 1.112 314 S CA -0.009 58.328 58.200 0.230 0.000 1.043 314 S CB 1.613 64.673 63.200 -0.234 0.000 1.054 314 S HN 1.234 nan 8.310 nan 0.000 0.516 315 G N 1.025 109.508 108.800 -0.528 0.000 2.441 315 G HA2 0.433 4.393 3.960 -0.001 0.000 0.212 315 G HA3 0.433 4.393 3.960 -0.001 0.000 0.212 315 G C 1.015 175.611 174.900 -0.506 0.000 1.164 315 G CA 0.107 44.492 45.100 -1.192 0.000 0.811 315 G HN 1.477 nan 8.290 nan 0.000 0.535 319 L N 0.954 122.103 121.223 -0.123 0.000 2.360 319 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 319 L C 1.161 177.996 176.870 -0.058 0.000 1.057 319 L CA -0.888 53.863 54.840 -0.147 0.000 0.803 319 L CB 1.439 43.320 42.059 -0.297 0.000 1.207 319 L HN 0.647 nan 8.230 nan 0.000 0.445 320 S N 1.315 116.999 115.700 -0.027 0.000 2.549 320 S HA 0.010 4.480 4.470 -0.001 0.000 0.286 320 S C 1.094 175.700 174.600 0.009 0.000 1.314 320 S CA -0.369 57.836 58.200 0.008 0.000 1.062 320 S CB 0.798 64.012 63.200 0.023 0.000 0.865 320 S HN 0.666 nan 8.310 nan 0.000 0.498 321 K N 2.905 123.323 120.400 0.030 0.000 2.089 321 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 321 K C 2.585 179.207 176.600 0.036 0.000 1.048 321 K CA 2.258 58.568 56.287 0.039 0.000 0.926 321 K CB -1.058 31.476 32.500 0.057 0.000 0.714 321 K HN 0.961 nan 8.250 nan 0.000 0.448 322 E N 0.290 120.512 120.200 0.036 0.000 2.028 322 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 322 E C 2.197 178.827 176.600 0.051 0.000 0.988 322 E CA 1.541 57.965 56.400 0.039 0.000 0.799 322 E CB -0.899 28.822 29.700 0.035 0.000 0.755 322 E HN 0.141 nan 8.360 nan 0.000 0.447 323 V N 1.208 121.154 119.914 0.055 0.000 2.343 323 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 323 V C 2.846 179.009 176.094 0.114 0.000 1.051 323 V CA 1.901 64.254 62.300 0.088 0.000 1.036 323 V CB -1.020 30.861 31.823 0.097 0.000 0.654 323 V HN 0.649 nan 8.190 nan 0.000 0.451 324 G N -0.317 108.516 108.800 0.055 0.000 2.491 324 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 324 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 324 G C 1.462 176.415 174.900 0.089 0.000 1.180 324 G CA 1.189 46.316 45.100 0.045 0.000 0.774 324 G HN 0.578 nan 8.290 nan 0.000 0.562 325 E N 0.440 120.681 120.200 0.068 0.000 2.106 325 E HA 0.068 4.418 4.350 -0.001 0.000 0.192 325 E C 2.917 179.565 176.600 0.080 0.000 0.984 325 E CA 0.692 57.133 56.400 0.068 0.000 0.806 325 E CB -0.184 29.546 29.700 0.051 0.000 0.750 325 E HN 0.416 nan 8.360 nan 0.000 0.458 326 A N 0.855 123.726 122.820 0.085 0.000 1.877 326 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 326 A C 2.507 180.162 177.584 0.119 0.000 1.186 326 A CA 1.383 53.469 52.037 0.082 0.000 0.620 326 A CB -0.805 18.241 19.000 0.077 0.000 0.822 326 A HN 0.126 nan 8.150 nan 0.000 0.443 327 V N -0.026 120.008 119.914 0.200 0.000 2.287 327 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 327 V C 3.071 179.347 176.094 0.304 0.000 1.053 327 V CA 2.073 64.562 62.300 0.314 0.000 1.027 327 V CB -1.395 30.693 31.823 0.442 0.000 0.646 327 V HN 0.631 nan 8.190 nan 0.000 0.447 328 A N -0.333 122.614 122.820 0.211 0.000 1.908 328 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 328 A C 2.355 180.010 177.584 0.117 0.000 1.181 328 A CA 2.366 54.500 52.037 0.161 0.000 0.627 328 A CB -0.510 18.554 19.000 0.107 0.000 0.818 328 A HN 0.541 nan 8.150 nan 0.000 0.445 329 K N -0.499 119.946 120.400 0.076 0.000 2.025 329 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 329 K C 2.260 178.790 176.600 -0.117 0.000 1.049 329 K CA 1.234 57.530 56.287 0.014 0.000 0.933 329 K CB -0.175 32.339 32.500 0.022 0.000 0.714 329 K HN 0.422 nan 8.250 nan 0.000 0.438 330 R N -0.650 119.777 120.500 -0.122 0.000 2.159 330 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 330 R C 1.646 177.590 176.300 -0.593 0.000 1.131 330 R CA 1.158 57.054 56.100 -0.340 0.000 0.982 330 R CB -0.196 29.926 30.300 -0.296 0.000 0.868 330 R HN 0.218 nan 8.270 nan 0.000 0.453 331 F N -0.135 119.667 119.950 -0.245 0.000 2.727 331 F HA 0.145 4.672 4.527 -0.001 0.000 0.302 331 F C 0.214 175.942 175.800 -0.120 0.000 1.097 331 F CA -0.006 57.883 58.000 -0.184 0.000 1.330 331 F CB 0.035 38.982 39.000 -0.088 0.000 1.084 331 F HN 0.059 nan 8.300 nan 0.000 0.578 332 H N -0.047 119.105 119.070 0.136 0.000 2.756 332 H HA -0.148 4.408 4.556 -0.001 0.000 0.315 332 H C -0.277 175.101 175.328 0.084 0.000 1.210 332 H CA 0.356 56.456 56.048 0.086 0.000 1.150 332 H CB -2.047 27.752 29.762 0.062 0.000 1.463 332 H HN 0.251 nan 8.280 nan 0.000 0.427 333 L N 0.517 121.831 121.223 0.152 0.000 2.330 333 L HA 0.289 4.629 4.340 -0.001 0.000 0.271 333 L C -0.861 176.046 176.870 0.061 0.000 1.013 333 L CA -1.998 52.893 54.840 0.084 0.000 0.816 333 L CB 1.391 43.480 42.059 0.049 0.000 1.287 333 L HN -0.130 nan 8.230 nan 0.000 0.435 334 P HA 0.045 nan 4.420 nan 0.000 0.223 334 P C 0.345 177.658 177.300 0.022 0.000 1.151 334 P CA 0.604 63.718 63.100 0.023 0.000 0.787 334 P CB 0.418 32.121 31.700 0.005 0.000 0.788 335 G N -1.236 107.574 108.800 0.016 0.000 2.342 335 G HA2 0.410 4.370 3.960 -0.001 0.000 0.297 335 G HA3 0.410 4.370 3.960 -0.001 0.000 0.297 335 G C -1.825 173.090 174.900 0.025 0.000 1.313 335 G CA -0.671 44.444 45.100 0.024 0.000 0.830 335 G HN -0.142 nan 8.290 nan 0.000 0.506 336 I N 0.383 120.973 120.570 0.033 0.000 2.396 336 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 336 I C 0.633 176.760 176.117 0.017 0.000 0.999 336 I CA -0.738 60.590 61.300 0.047 0.000 1.310 336 I CB 1.464 39.489 38.000 0.043 0.000 1.404 336 I HN 0.539 nan 8.210 nan 0.000 0.496 337 R N 5.615 126.137 120.500 0.037 0.000 2.441 337 R HA 0.120 4.460 4.340 -0.001 0.000 0.300 337 R C -0.298 176.023 176.300 0.035 0.000 1.284 337 R CA 0.030 56.150 56.100 0.034 0.000 1.069 337 R CB -0.149 30.183 30.300 0.053 0.000 1.087 337 R HN 0.522 nan 8.270 nan 0.000 0.519 338 Q N 1.684 121.479 119.800 -0.009 0.000 2.259 338 Q HA 0.432 4.771 4.340 -0.001 0.000 0.249 338 Q C -0.001 175.978 176.000 -0.035 0.000 0.914 338 Q CA -0.467 55.310 55.803 -0.044 0.000 0.904 338 Q CB 1.985 30.682 28.738 -0.068 0.000 1.213 338 Q HN 0.740 nan 8.270 nan 0.000 0.428 339 G N 1.017 109.772 108.800 -0.074 0.000 2.473 339 G HA2 0.507 4.467 3.960 -0.001 0.000 0.321 339 G HA3 0.507 4.467 3.960 -0.001 0.000 0.321 339 G C -2.053 172.816 174.900 -0.052 0.000 1.200 339 G CA -0.355 44.696 45.100 -0.082 0.000 0.963 339 G HN 0.546 nan 8.290 nan 0.000 0.483 340 Y N 0.382 120.586 120.300 -0.159 0.000 2.354 340 Y HA 0.639 5.189 4.550 -0.001 0.000 0.330 340 Y C 0.056 175.858 175.900 -0.163 0.000 1.011 340 Y CA -0.273 57.739 58.100 -0.147 0.000 1.099 340 Y CB 1.872 40.252 38.460 -0.133 0.000 1.179 340 Y HN 0.946 nan 8.280 nan 0.000 0.442 341 G N 4.816 113.178 108.800 -0.730 0.000 2.608 341 G HA2 0.600 4.560 3.960 -0.001 0.000 0.291 341 G HA3 0.600 4.560 3.960 -0.001 0.000 0.291 341 G C -2.372 172.195 174.900 -0.556 0.000 1.425 341 G CA -1.008 43.766 45.100 -0.543 0.000 0.787 341 G HN 0.716 nan 8.290 nan 0.000 0.484 342 L N -0.793 120.240 121.223 -0.317 0.000 2.283 342 L HA 0.456 4.795 4.340 -0.001 0.000 0.259 342 L C 1.679 178.482 176.870 -0.113 0.000 1.027 342 L CA -0.922 53.806 54.840 -0.188 0.000 0.828 342 L CB 2.007 44.005 42.059 -0.102 0.000 1.380 342 L HN 0.624 nan 8.230 nan 0.000 0.425 343 T N -1.019 113.497 114.554 -0.064 0.000 2.759 343 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 343 T C 1.302 175.986 174.700 -0.026 0.000 1.042 343 T CA 1.691 63.767 62.100 -0.041 0.000 1.140 343 T CB -0.107 68.760 68.868 -0.002 0.000 0.864 343 T HN 0.513 nan 8.240 nan 0.000 0.455 344 E N 0.960 121.150 120.200 -0.017 0.000 2.338 344 E HA -0.049 4.301 4.350 -0.001 0.000 0.197 344 E C 2.099 178.664 176.600 -0.059 0.000 1.007 344 E CA 1.120 57.490 56.400 -0.050 0.000 0.849 344 E CB -0.274 29.399 29.700 -0.046 0.000 0.774 344 E HN 0.674 nan 8.360 nan 0.000 0.506 345 T N -4.182 110.329 114.554 -0.071 0.000 3.176 345 T HA 0.228 4.577 4.350 -0.001 0.000 0.263 345 T C 0.905 175.510 174.700 -0.157 0.000 1.021 345 T CA 0.334 62.389 62.100 -0.075 0.000 0.905 345 T CB 0.099 68.904 68.868 -0.105 0.000 1.057 345 T HN 0.011 nan 8.240 nan 0.000 0.558 346 T N 0.505 114.937 114.554 -0.203 0.000 13.132 346 T HA -0.276 4.074 4.350 -0.001 0.000 0.419 346 T C 0.543 175.019 174.700 -0.373 0.000 1.442 346 T CA 1.807 63.652 62.100 -0.425 0.000 2.366 346 T CB -1.791 66.711 68.868 -0.610 0.000 2.813 346 T HN 0.843 nan 8.240 nan 0.000 0.650 347 S N -0.173 115.354 115.700 -0.288 0.000 3.144 347 S HA 0.744 5.214 4.470 -0.001 0.000 0.325 347 S C -1.116 173.380 174.600 -0.174 0.000 1.161 347 S CA 0.159 58.273 58.200 -0.143 0.000 0.920 347 S CB 1.226 64.380 63.200 -0.078 0.000 1.340 347 S HN 1.267 nan 8.310 nan 0.000 0.681 348 A N 1.590 124.333 122.820 -0.129 0.000 2.450 348 A HA 0.458 4.778 4.320 -0.001 0.000 0.255 348 A C 1.060 178.484 177.584 -0.266 0.000 1.096 348 A CA -0.247 51.681 52.037 -0.181 0.000 0.778 348 A CB -0.358 18.569 19.000 -0.121 0.000 1.031 348 A HN 0.956 nan 8.150 nan 0.000 0.494 349 I N 0.523 120.884 120.570 -0.347 0.000 4.139 349 I HA 0.343 4.512 4.170 -0.001 0.000 0.335 349 I C -0.345 175.546 176.117 -0.377 0.000 1.327 349 I CA 0.499 61.462 61.300 -0.562 0.000 1.112 349 I CB -1.042 36.336 38.000 -1.036 0.000 1.058 349 I HN 0.396 nan 8.210 nan 0.000 0.396 350 L N 2.559 123.658 121.223 -0.207 0.000 2.356 350 L HA 0.630 4.970 4.340 -0.001 0.000 0.277 350 L C -0.804 176.029 176.870 -0.062 0.000 0.996 350 L CA -0.399 54.345 54.840 -0.160 0.000 0.822 350 L CB 2.482 44.434 42.059 -0.178 0.000 1.256 350 L HN -0.058 nan 8.230 nan 0.000 0.413 351 I N 1.111 121.686 120.570 0.009 0.000 2.656 351 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 351 I C -0.064 176.077 176.117 0.040 0.000 1.144 351 I CA -0.536 60.792 61.300 0.048 0.000 1.038 351 I CB 2.739 40.814 38.000 0.125 0.000 1.244 351 I HN 0.481 nan 8.210 nan 0.000 0.420 352 T N 6.908 121.463 114.554 0.002 0.000 2.792 352 T HA 0.111 4.461 4.350 -0.001 0.000 0.286 352 T C -2.376 172.276 174.700 -0.080 0.000 0.970 352 T CA -0.474 61.616 62.100 -0.016 0.000 1.187 352 T CB -0.255 68.609 68.868 -0.006 0.000 0.915 352 T HN 0.242 nan 8.240 nan 0.000 0.529 353 P HA 0.231 nan 4.420 nan 0.000 0.278 353 P C -0.104 177.097 177.300 -0.165 0.000 1.238 353 P CA -0.602 62.309 63.100 -0.315 0.000 0.794 353 P CB 0.522 31.973 31.700 -0.414 0.000 0.955 354 E N 1.618 121.714 120.200 -0.173 0.000 2.465 354 E HA 0.220 4.570 4.350 -0.001 0.000 0.260 354 E C 1.406 177.984 176.600 -0.036 0.000 0.980 354 E CA 1.598 57.962 56.400 -0.060 0.000 0.927 354 E CB -0.730 28.947 29.700 -0.039 0.000 0.934 354 E HN 0.746 nan 8.360 nan 0.000 0.459 355 G N 4.803 113.603 108.800 -0.000 0.000 2.640 355 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.226 355 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.226 355 G C 0.701 175.606 174.900 0.009 0.000 1.222 355 G CA 0.375 45.480 45.100 0.009 0.000 0.729 355 G HN 0.682 nan 8.290 nan 0.000 0.516 356 D N 3.079 123.486 120.400 0.011 0.000 2.881 356 D HA 0.282 4.922 4.640 -0.001 0.000 0.240 356 D C 0.515 176.887 176.300 0.120 0.000 1.249 356 D CA 0.256 54.297 54.000 0.068 0.000 0.839 356 D CB -0.712 40.137 40.800 0.081 0.000 1.042 356 D HN 0.572 nan 8.370 nan 0.000 0.475 357 D N 0.027 120.455 120.400 0.046 0.000 2.414 357 D HA 0.082 4.722 4.640 -0.001 0.000 0.242 357 D C -0.079 176.204 176.300 -0.029 0.000 1.129 357 D CA 0.100 54.114 54.000 0.024 0.000 0.885 357 D CB 1.268 42.068 40.800 -0.000 0.000 1.198 357 D HN 0.089 nan 8.370 nan 0.000 0.437 358 K N 2.076 122.427 120.400 -0.081 0.000 2.371 358 K HA 0.323 4.643 4.320 -0.001 0.000 0.251 358 K C -2.005 174.580 176.600 -0.024 0.000 0.934 358 K CA -1.687 54.527 56.287 -0.122 0.000 0.798 358 K CB 2.281 34.586 32.500 -0.327 0.000 1.204 358 K HN 0.162 nan 8.250 nan 0.000 0.427 359 P HA -0.286 nan 4.420 nan 0.000 0.272 359 P C 0.299 177.651 177.300 0.088 0.000 0.984 359 P CA 1.340 64.492 63.100 0.087 0.000 1.121 359 P CB -0.170 31.640 31.700 0.184 0.000 0.831 360 G N -1.478 107.429 108.800 0.179 0.000 4.125 360 G HA2 0.504 4.464 3.960 -0.001 0.000 0.301 360 G HA3 0.504 4.464 3.960 -0.001 0.000 0.301 360 G C 0.120 175.066 174.900 0.077 0.000 1.273 360 G CA 0.526 45.708 45.100 0.137 0.000 1.095 360 G HN 0.645 nan 8.290 nan 0.000 0.582 361 A N -0.438 122.254 122.820 -0.215 0.000 2.388 361 A HA 0.502 4.822 4.320 -0.001 0.000 0.257 361 A C 1.284 178.680 177.584 -0.314 0.000 1.095 361 A CA -0.321 51.257 52.037 -0.765 0.000 0.791 361 A CB 1.361 19.896 19.000 -0.775 0.000 1.029 361 A HN 0.356 nan 8.150 nan 0.000 0.489 362 V N 1.904 121.649 119.914 -0.282 0.000 2.649 362 V HA 0.394 4.514 4.120 -0.001 0.000 0.248 362 V C 1.334 177.384 176.094 -0.072 0.000 1.054 362 V CA 2.358 64.585 62.300 -0.121 0.000 1.073 362 V CB -0.426 31.347 31.823 -0.083 0.000 0.699 362 V HN 1.743 nan 8.190 nan 0.000 0.463 363 G N -0.575 108.187 108.800 -0.064 0.000 2.291 363 G HA2 0.071 4.031 3.960 -0.001 0.000 0.249 363 G HA3 0.071 4.031 3.960 -0.001 0.000 0.249 363 G C -1.101 173.798 174.900 -0.001 0.000 1.340 363 G CA -0.623 44.472 45.100 -0.008 0.000 1.017 363 G HN 0.183 nan 8.290 nan 0.000 0.470 364 K N -0.437 119.962 120.400 -0.002 0.000 2.328 364 K HA 0.651 4.971 4.320 -0.001 0.000 0.246 364 K C -0.174 176.451 176.600 0.043 0.000 0.955 364 K CA -0.866 55.455 56.287 0.056 0.000 0.817 364 K CB 2.845 35.356 32.500 0.017 0.000 1.208 364 K HN 0.401 nan 8.250 nan 0.000 0.432 365 V N 2.911 122.804 119.914 -0.034 0.000 2.557 365 V HA -0.050 4.070 4.120 -0.001 0.000 0.301 365 V C 0.697 176.623 176.094 -0.280 0.000 1.026 365 V CA -0.280 61.920 62.300 -0.167 0.000 1.137 365 V CB 0.214 31.974 31.823 -0.106 0.000 0.917 365 V HN 0.566 nan 8.190 nan 0.000 0.484 366 V N 4.123 123.766 119.914 -0.451 0.000 3.185 366 V HA 0.389 4.509 4.120 -0.001 0.000 0.305 366 V C -2.200 173.544 176.094 -0.584 0.000 1.090 366 V CA -2.272 59.478 62.300 -0.916 0.000 1.107 366 V CB -0.030 31.191 31.823 -1.003 0.000 1.061 366 V HN 0.711 nan 8.190 nan 0.000 0.480 367 P HA 0.120 nan 4.420 nan 0.000 0.263 367 P C -0.294 177.028 177.300 0.037 0.000 1.175 367 P CA 0.822 63.707 63.100 -0.357 0.000 0.761 367 P CB -0.221 31.279 31.700 -0.333 0.000 0.794 368 F N -1.745 118.233 119.950 0.047 0.000 2.517 368 F HA -0.223 4.304 4.527 -0.001 0.000 0.434 368 F C 0.444 176.192 175.800 -0.086 0.000 0.564 368 F CA 0.700 58.701 58.000 0.001 0.000 1.414 368 F CB -2.240 36.781 39.000 0.034 0.000 2.009 368 F HN 0.194 nan 8.300 nan 0.000 0.274 369 F N 0.444 120.396 119.950 0.003 0.000 2.509 369 F HA 0.642 5.168 4.527 -0.001 0.000 0.334 369 F C 0.398 176.150 175.800 -0.080 0.000 1.060 369 F CA -0.809 57.162 58.000 -0.048 0.000 0.997 369 F CB 1.326 40.285 39.000 -0.069 0.000 1.271 369 F HN -0.203 nan 8.300 nan 0.000 0.488 370 E N 0.635 120.894 120.200 0.100 0.000 2.317 370 E HA 0.763 5.112 4.350 -0.001 0.000 0.270 370 E C -1.496 175.285 176.600 0.300 0.000 0.885 370 E CA -1.150 55.329 56.400 0.131 0.000 0.760 370 E CB 2.344 32.068 29.700 0.040 0.000 1.227 370 E HN 0.593 nan 8.360 nan 0.000 0.434 371 A N 2.369 125.351 122.820 0.271 0.000 2.515 371 A HA 0.719 5.039 4.320 -0.001 0.000 0.298 371 A C -1.219 176.492 177.584 0.212 0.000 1.059 371 A CA -0.826 51.362 52.037 0.251 0.000 0.698 371 A CB 1.411 20.333 19.000 -0.130 0.000 1.289 371 A HN 0.625 nan 8.150 nan 0.000 0.404 372 K N -0.377 120.081 120.400 0.098 0.000 2.495 372 K HA 0.829 5.148 4.320 -0.001 0.000 0.268 372 K C -1.017 175.664 176.600 0.135 0.000 1.008 372 K CA -0.792 55.522 56.287 0.045 0.000 0.882 372 K CB 1.937 34.262 32.500 -0.291 0.000 1.443 372 K HN 1.115 nan 8.250 nan 0.000 0.447 373 V N -1.253 118.807 119.914 0.242 0.000 2.628 373 V HA 0.772 4.891 4.120 -0.001 0.000 0.306 373 V C -0.196 175.922 176.094 0.041 0.000 1.045 373 V CA -0.741 61.649 62.300 0.151 0.000 0.905 373 V CB 1.166 33.123 31.823 0.224 0.000 0.997 373 V HN 0.706 nan 8.190 nan 0.000 0.436 374 V N 0.134 120.042 119.914 -0.009 0.000 2.769 374 V HA 0.575 4.695 4.120 -0.001 0.000 0.312 374 V C 0.052 176.151 176.094 0.007 0.000 1.061 374 V CA -0.604 61.681 62.300 -0.025 0.000 0.931 374 V CB 1.706 33.491 31.823 -0.063 0.000 1.010 374 V HN 1.059 nan 8.190 nan 0.000 0.433 375 D N 1.982 122.385 120.400 0.004 0.000 2.583 375 D HA 0.023 4.663 4.640 -0.001 0.000 0.232 375 D C 1.093 177.407 176.300 0.024 0.000 1.128 375 D CA 0.396 54.401 54.000 0.010 0.000 0.859 375 D CB 1.143 41.946 40.800 0.004 0.000 1.169 375 D HN 0.672 nan 8.370 nan 0.000 0.481 376 L N 2.819 124.058 121.223 0.026 0.000 2.156 376 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 376 L C 1.687 178.579 176.870 0.036 0.000 1.095 376 L CA 0.910 55.773 54.840 0.039 0.000 0.770 376 L CB -0.422 41.659 42.059 0.037 0.000 0.914 376 L HN 0.418 nan 8.230 nan 0.000 0.439 377 D N -1.818 118.597 120.400 0.025 0.000 2.327 377 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 377 D C 1.892 178.205 176.300 0.021 0.000 0.989 377 D CA 1.085 55.098 54.000 0.022 0.000 0.873 377 D CB -0.170 40.639 40.800 0.015 0.000 0.955 377 D HN 0.262 nan 8.370 nan 0.000 0.515 378 T N -4.100 110.467 114.554 0.021 0.000 3.034 378 T HA 0.374 4.723 4.350 -0.001 0.000 0.248 378 T C 1.939 176.655 174.700 0.026 0.000 1.040 378 T CA 0.501 62.612 62.100 0.019 0.000 1.107 378 T CB 0.118 68.993 68.868 0.012 0.000 0.932 378 T HN 0.348 nan 8.240 nan 0.000 0.474 379 G N 1.084 109.904 108.800 0.033 0.000 2.176 379 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 379 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 379 G C 0.151 175.056 174.900 0.008 0.000 0.979 379 G CA 0.416 45.541 45.100 0.042 0.000 0.641 379 G HN 0.845 nan 8.290 nan 0.000 0.530 380 K N 0.860 121.262 120.400 0.003 0.000 2.295 380 K HA 0.576 4.895 4.320 -0.001 0.000 0.270 380 K C 0.856 177.443 176.600 -0.022 0.000 1.011 380 K CA 0.595 56.876 56.287 -0.009 0.000 0.953 380 K CB 0.415 32.915 32.500 -0.000 0.000 0.956 380 K HN 0.470 nan 8.250 nan 0.000 0.477 381 T N 4.291 118.828 114.554 -0.029 0.000 2.907 381 T HA 0.351 4.701 4.350 -0.001 0.000 0.298 381 T C 0.158 174.873 174.700 0.025 0.000 1.017 381 T CA -0.271 61.814 62.100 -0.025 0.000 1.118 381 T CB 0.106 68.951 68.868 -0.038 0.000 0.948 381 T HN 0.482 nan 8.240 nan 0.000 0.531 382 L N 1.327 122.589 121.223 0.065 0.000 2.313 382 L HA 0.735 5.074 4.340 -0.001 0.000 0.268 382 L C 1.118 178.051 176.870 0.106 0.000 1.010 382 L CA -1.123 53.745 54.840 0.047 0.000 0.814 382 L CB 1.373 43.424 42.059 -0.014 0.000 1.304 382 L HN 0.736 nan 8.230 nan 0.000 0.441 383 G N 0.024 108.803 108.800 -0.035 0.000 2.531 383 G HA2 0.500 4.460 3.960 -0.001 0.000 0.281 383 G HA3 0.500 4.460 3.960 -0.001 0.000 0.281 383 G C -0.374 174.115 174.900 -0.686 0.000 1.382 383 G CA -0.564 44.464 45.100 -0.119 0.000 1.045 383 G HN 0.270 nan 8.290 nan 0.000 0.533 384 V N 1.264 120.662 119.914 -0.860 0.000 2.843 384 V HA 0.075 4.194 4.120 -0.001 0.000 0.305 384 V C 0.781 176.476 176.094 -0.664 0.000 1.065 384 V CA -0.070 61.509 62.300 -1.203 0.000 1.116 384 V CB 1.016 32.459 31.823 -0.633 0.000 0.968 384 V HN 0.840 nan 8.190 nan 0.000 0.487 385 N N 1.633 119.987 118.700 -0.576 0.000 2.681 385 N HA -0.206 4.534 4.740 -0.001 0.000 0.250 385 N C 0.036 175.292 175.510 -0.423 0.000 1.133 385 N CA 1.086 53.894 53.050 -0.404 0.000 0.732 385 N CB -0.737 37.548 38.487 -0.337 0.000 1.107 385 N HN 0.881 nan 8.380 nan 0.000 0.559 386 Q N -0.105 119.463 119.800 -0.388 0.000 2.309 386 Q HA 0.454 4.794 4.340 -0.001 0.000 0.264 386 Q C -0.077 175.833 176.000 -0.149 0.000 1.008 386 Q CA -0.618 55.029 55.803 -0.261 0.000 0.853 386 Q CB 1.923 30.532 28.738 -0.214 0.000 1.314 386 Q HN 0.089 nan 8.270 nan 0.000 0.448 387 R N 0.677 121.118 120.500 -0.098 0.000 2.297 387 R HA 0.702 5.042 4.340 -0.001 0.000 0.308 387 R C -0.117 176.189 176.300 0.011 0.000 1.029 387 R CA -0.230 55.872 56.100 0.003 0.000 0.929 387 R CB 1.202 31.499 30.300 -0.005 0.000 1.046 387 R HN 0.797 nan 8.270 nan 0.000 0.461 388 G N 0.869 109.700 108.800 0.052 0.000 2.619 388 G HA2 0.083 4.042 3.960 -0.001 0.000 0.305 388 G HA3 0.083 4.042 3.960 -0.001 0.000 0.305 388 G C -1.542 173.398 174.900 0.067 0.000 1.330 388 G CA -0.676 44.452 45.100 0.046 0.000 0.789 388 G HN 0.493 nan 8.290 nan 0.000 0.487 389 E N 0.032 120.266 120.200 0.057 0.000 2.290 389 E HA 0.278 4.628 4.350 -0.001 0.000 0.277 389 E C -0.464 176.163 176.600 0.045 0.000 1.035 389 E CA -0.591 55.846 56.400 0.063 0.000 0.873 389 E CB 0.972 30.722 29.700 0.083 0.000 1.029 389 E HN 0.355 nan 8.360 nan 0.000 0.419 390 L N 5.714 126.971 121.223 0.057 0.000 2.462 390 L HA 0.108 4.448 4.340 -0.001 0.000 0.272 390 L C -1.209 175.669 176.870 0.014 0.000 1.166 390 L CA 0.188 55.058 54.840 0.050 0.000 0.880 390 L CB 0.206 42.258 42.059 -0.012 0.000 1.142 390 L HN 0.579 nan 8.230 nan 0.000 0.473 391 C N 4.727 124.018 119.300 -0.015 0.000 2.626 391 C HA 0.822 5.281 4.460 -0.001 0.000 0.310 391 C C -0.288 174.859 174.990 0.262 0.000 1.191 391 C CA -0.875 58.140 59.018 -0.006 0.000 1.517 391 C CB 1.394 28.937 27.740 -0.328 0.000 2.102 391 C HN 0.802 nan 8.230 nan 0.000 0.479 392 V N 0.885 121.051 119.914 0.420 0.000 2.925 392 V HA 0.849 4.969 4.120 -0.001 0.000 0.311 392 V C -0.898 175.386 176.094 0.317 0.000 1.104 392 V CA -0.732 61.840 62.300 0.454 0.000 0.954 392 V CB 1.940 33.943 31.823 0.300 0.000 1.022 392 V HN 1.004 nan 8.190 nan 0.000 0.427 393 R N 1.391 121.905 120.500 0.022 0.000 2.574 393 R HA 0.829 5.168 4.340 -0.001 0.000 0.288 393 R C -0.327 175.538 176.300 -0.725 0.000 1.004 393 R CA 0.408 56.227 56.100 -0.467 0.000 0.895 393 R CB 2.023 31.599 30.300 -1.207 0.000 1.191 393 R HN 1.796 nan 8.270 nan 0.000 0.444 394 G N 2.867 111.096 108.800 -0.953 0.000 2.316 394 G HA2 0.140 4.099 3.960 -0.001 0.000 0.296 394 G HA3 0.140 4.099 3.960 -0.001 0.000 0.296 394 G C -2.751 171.571 174.900 -0.964 0.000 1.399 394 G CA -0.839 43.342 45.100 -1.531 0.000 0.833 394 G HN 0.395 nan 8.290 nan 0.000 0.565 395 P HA 0.120 nan 4.420 nan 0.000 0.253 395 P C 1.043 178.241 177.300 -0.170 0.000 1.281 395 P CA 0.427 63.328 63.100 -0.333 0.000 0.792 395 P CB 0.119 31.628 31.700 -0.319 0.000 1.193 396 M N -1.163 118.462 119.600 0.041 0.000 2.371 396 M HA 0.123 4.603 4.480 -0.001 0.000 0.246 396 M C 0.308 176.645 176.300 0.062 0.000 1.103 396 M CA -0.254 55.097 55.300 0.085 0.000 1.010 396 M CB 0.245 32.948 32.600 0.172 0.000 1.457 396 M HN -0.195 nan 8.290 nan 0.000 0.486 397 I N 2.467 123.083 120.570 0.076 0.000 2.752 397 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 397 I C 0.823 176.905 176.117 -0.059 0.000 1.188 397 I CA 0.000 61.308 61.300 0.013 0.000 1.427 397 I CB -0.207 37.783 38.000 -0.017 0.000 1.365 397 I HN 0.371 nan 8.210 nan 0.000 0.585 398 M N 3.922 123.473 119.600 -0.081 0.000 2.240 398 M HA 0.123 4.603 4.480 -0.001 0.000 0.317 398 M C 1.050 177.293 176.300 -0.095 0.000 1.087 398 M CA 0.271 55.512 55.300 -0.097 0.000 1.176 398 M CB -0.085 32.432 32.600 -0.139 0.000 1.439 398 M HN 0.426 nan 8.290 nan 0.000 0.452 399 S N 0.679 116.335 115.700 -0.073 0.000 2.428 399 S HA 0.293 4.763 4.470 -0.001 0.000 0.230 399 S C 0.768 175.326 174.600 -0.071 0.000 1.014 399 S CA 0.695 58.859 58.200 -0.060 0.000 0.957 399 S CB -0.348 62.832 63.200 -0.033 0.000 0.784 399 S HN 1.080 nan 8.310 nan 0.000 0.499 400 G N -0.470 108.269 108.800 -0.101 0.000 2.352 400 G HA2 0.318 4.278 3.960 -0.001 0.000 0.302 400 G HA3 0.318 4.278 3.960 -0.001 0.000 0.302 400 G C -1.848 172.985 174.900 -0.112 0.000 1.370 400 G CA -1.142 43.877 45.100 -0.135 0.000 0.918 400 G HN 0.038 nan 8.290 nan 0.000 0.610 401 Y N -0.092 120.222 120.300 0.024 0.000 2.359 401 Y HA 0.399 4.949 4.550 0.001 0.000 0.330 401 Y C 1.368 177.280 175.900 0.020 0.000 1.143 401 Y CA -0.420 57.695 58.100 0.025 0.000 1.318 401 Y CB 1.214 39.690 38.460 0.027 0.000 1.234 401 Y HN 0.323 nan 8.280 nan 0.000 0.522 402 V N 4.543 124.572 119.914 0.191 0.000 2.493 402 V HA -0.101 4.018 4.120 -0.001 0.000 0.292 402 V C 0.497 176.643 176.094 0.087 0.000 1.016 402 V CA 0.125 62.487 62.300 0.105 0.000 1.097 402 V CB -0.714 31.159 31.823 0.083 0.000 0.947 402 V HN 1.010 nan 8.190 nan 0.000 0.479 403 N N 2.845 121.583 118.700 0.064 0.000 2.725 403 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 403 N C 0.130 175.671 175.510 0.052 0.000 1.103 403 N CA 0.767 53.845 53.050 0.046 0.000 0.707 403 N CB -0.618 37.887 38.487 0.030 0.000 1.043 403 N HN 0.762 nan 8.380 nan 0.000 0.553 404 N N -0.761 117.989 118.700 0.083 0.000 2.666 404 N HA 0.153 4.892 4.740 -0.001 0.000 0.253 404 N C -2.143 173.441 175.510 0.123 0.000 1.621 404 N CA -1.406 51.696 53.050 0.086 0.000 0.785 404 N CB 0.817 39.344 38.487 0.067 0.000 1.332 404 N HN -0.052 nan 8.380 nan 0.000 0.514 405 P HA -0.099 nan 4.420 nan 0.000 0.220 405 P C 0.919 178.267 177.300 0.079 0.000 1.148 405 P CA 1.042 64.187 63.100 0.075 0.000 0.803 405 P CB 0.782 32.509 31.700 0.045 0.000 0.782 406 E N 0.116 120.357 120.200 0.069 0.000 2.047 406 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 406 E C 2.223 178.876 176.600 0.089 0.000 0.987 406 E CA 1.202 57.639 56.400 0.061 0.000 0.799 406 E CB -0.467 29.256 29.700 0.038 0.000 0.752 406 E HN 0.168 nan 8.360 nan 0.000 0.449 407 A N 0.946 123.831 122.820 0.109 0.000 1.972 407 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 407 A C 2.351 180.134 177.584 0.332 0.000 1.169 407 A CA 1.856 53.992 52.037 0.164 0.000 0.635 407 A CB -0.782 18.232 19.000 0.023 0.000 0.810 407 A HN 0.182 nan 8.150 nan 0.000 0.446 408 T N 0.818 115.563 114.554 0.317 0.000 2.708 408 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 408 T C 1.738 176.493 174.700 0.090 0.000 1.037 408 T CA 1.505 63.703 62.100 0.162 0.000 1.146 408 T CB -0.364 68.546 68.868 0.070 0.000 0.865 408 T HN 0.518 nan 8.240 nan 0.000 0.435 409 N N 1.226 119.974 118.700 0.080 0.000 2.396 409 N HA 0.100 4.840 4.740 -0.001 0.000 0.180 409 N C 1.928 177.466 175.510 0.047 0.000 1.028 409 N CA 0.809 53.890 53.050 0.051 0.000 0.893 409 N CB -0.270 38.241 38.487 0.040 0.000 0.967 409 N HN 0.406 nan 8.380 nan 0.000 0.440 410 A N 0.317 123.178 122.820 0.068 0.000 2.014 410 A HA -0.014 4.306 4.320 -0.001 0.000 0.218 410 A C 2.102 179.718 177.584 0.053 0.000 1.163 410 A CA 0.719 52.785 52.037 0.050 0.000 0.652 410 A CB -0.165 18.873 19.000 0.063 0.000 0.808 410 A HN 0.201 nan 8.150 nan 0.000 0.449 411 L N -1.186 120.098 121.223 0.102 0.000 2.316 411 L HA 0.447 4.786 4.340 -0.001 0.000 0.207 411 L C 0.303 177.261 176.870 0.147 0.000 1.070 411 L CA 0.995 55.913 54.840 0.130 0.000 0.820 411 L CB 0.178 42.331 42.059 0.158 0.000 0.992 411 L HN 0.247 nan 8.230 nan 0.000 0.466 412 I N 1.126 121.761 120.570 0.109 0.000 2.382 412 I HA 0.234 4.404 4.170 -0.001 0.000 0.286 412 I C -0.731 175.459 176.117 0.122 0.000 1.002 412 I CA -1.001 60.384 61.300 0.142 0.000 1.135 412 I CB 1.283 39.320 38.000 0.062 0.000 1.288 412 I HN 0.166 nan 8.210 nan 0.000 0.448 413 D N 6.687 127.207 120.400 0.200 0.000 2.447 413 D HA 0.098 4.738 4.640 -0.001 0.000 0.265 413 D C 1.046 177.423 176.300 0.129 0.000 1.250 413 D CA -0.573 53.514 54.000 0.145 0.000 1.046 413 D CB 0.687 41.616 40.800 0.214 0.000 1.095 413 D HN 0.377 nan 8.370 nan 0.000 0.555 414 K N -0.255 120.209 120.400 0.107 0.000 2.283 414 K HA -0.113 4.206 4.320 -0.001 0.000 0.202 414 K C -0.023 176.623 176.600 0.077 0.000 1.048 414 K CA 1.095 57.427 56.287 0.074 0.000 0.948 414 K CB -0.382 32.154 32.500 0.061 0.000 0.742 414 K HN 0.383 nan 8.250 nan 0.000 0.458 415 D N 0.739 121.221 120.400 0.136 0.000 2.325 415 D HA 0.130 4.770 4.640 -0.001 0.000 0.225 415 D C 0.723 177.000 176.300 -0.038 0.000 1.096 415 D CA 0.765 54.826 54.000 0.100 0.000 0.844 415 D CB 0.423 41.367 40.800 0.241 0.000 0.925 415 D HN 0.497 nan 8.370 nan 0.000 0.513 416 G N 0.610 109.401 108.800 -0.015 0.000 2.176 416 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.253 416 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.253 416 G C -0.172 174.649 174.900 -0.131 0.000 0.979 416 G CA -0.427 44.601 45.100 -0.119 0.000 0.641 416 G HN 0.224 nan 8.290 nan 0.000 0.530 417 W N 0.322 121.657 121.300 0.058 0.000 2.311 417 W HA 0.648 5.307 4.660 -0.002 0.000 0.310 417 W C 0.815 177.408 176.519 0.123 0.000 1.274 417 W CA -0.760 56.614 57.345 0.048 0.000 1.215 417 W CB 0.707 30.170 29.460 0.005 0.000 1.227 417 W HN 0.237 nan 8.180 nan 0.000 0.523 418 L N 5.271 126.680 121.223 0.309 0.000 2.331 418 L HA 0.251 4.591 4.340 -0.001 0.000 0.278 418 L C 0.094 177.113 176.870 0.249 0.000 1.106 418 L CA -0.239 54.768 54.840 0.278 0.000 0.824 418 L CB 0.196 42.366 42.059 0.185 0.000 1.142 418 L HN 0.368 nan 8.230 nan 0.000 0.443 419 H N 3.921 123.094 119.070 0.172 0.000 2.690 419 H HA 0.102 4.659 4.556 0.000 0.000 0.289 419 H C 0.800 176.213 175.328 0.143 0.000 1.089 419 H CA 0.112 56.249 56.048 0.148 0.000 1.299 419 H CB 1.430 31.263 29.762 0.119 0.000 1.405 419 H HN 0.833 nan 8.280 nan 0.000 0.463 420 S N 2.180 118.003 115.700 0.205 0.000 2.461 420 S HA -0.010 4.459 4.470 -0.001 0.000 0.228 420 S C 1.861 176.582 174.600 0.202 0.000 1.005 420 S CA 0.579 58.908 58.200 0.216 0.000 0.942 420 S CB 0.224 63.576 63.200 0.253 0.000 0.776 420 S HN 0.925 nan 8.310 nan 0.000 0.514 421 G N 0.738 109.646 108.800 0.181 0.000 2.253 421 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.251 421 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.251 421 G C -0.309 174.671 174.900 0.133 0.000 0.998 421 G CA 0.279 45.470 45.100 0.152 0.000 0.621 421 G HN 0.570 nan 8.290 nan 0.000 0.524 422 D N 0.381 120.865 120.400 0.140 0.000 2.193 422 D HA 0.589 5.228 4.640 -0.001 0.000 0.249 422 D C 0.655 176.995 176.300 0.067 0.000 1.034 422 D CA -0.250 53.814 54.000 0.105 0.000 0.902 422 D CB 1.355 42.219 40.800 0.107 0.000 1.182 422 D HN 0.290 nan 8.370 nan 0.000 0.436 423 I N 1.347 121.955 120.570 0.064 0.000 2.365 423 I HA 0.491 4.661 4.170 -0.001 0.000 0.291 423 I C 0.457 176.619 176.117 0.076 0.000 1.004 423 I CA -0.127 61.215 61.300 0.071 0.000 1.311 423 I CB 1.257 39.301 38.000 0.073 0.000 1.401 423 I HN 0.306 nan 8.210 nan 0.000 0.491 424 A N 5.766 128.652 122.820 0.109 0.000 2.583 424 A HA 0.912 5.231 4.320 -0.001 0.000 0.289 424 A C -1.651 176.067 177.584 0.224 0.000 1.151 424 A CA -0.496 51.625 52.037 0.140 0.000 0.695 424 A CB 1.711 20.794 19.000 0.139 0.000 1.290 424 A HN 0.708 nan 8.150 nan 0.000 0.419 425 Y N -1.910 118.452 120.300 0.104 0.000 2.609 425 Y HA 0.802 5.351 4.550 -0.001 0.000 0.336 425 Y C -1.211 174.656 175.900 -0.056 0.000 1.129 425 Y CA -1.642 56.424 58.100 -0.056 0.000 1.040 425 Y CB 0.969 39.336 38.460 -0.154 0.000 1.310 425 Y HN 0.969 nan 8.280 nan 0.000 0.460 426 W N 2.094 123.283 121.300 -0.185 0.000 2.781 426 W HA 0.642 5.301 4.660 -0.001 0.000 0.345 426 W C -1.516 174.991 176.519 -0.020 0.000 1.085 426 W CA -0.843 56.223 57.345 -0.465 0.000 1.198 426 W CB 1.587 30.380 29.460 -1.112 0.000 1.423 426 W HN 0.788 nan 8.180 nan 0.000 0.532 427 D N -0.163 120.422 120.400 0.307 0.000 2.569 427 D HA 0.201 4.841 4.640 -0.001 0.000 0.266 427 D C 0.463 176.960 176.300 0.329 0.000 1.164 427 D CA -0.490 53.670 54.000 0.267 0.000 1.071 427 D CB 0.826 41.828 40.800 0.337 0.000 1.183 427 D HN 0.338 nan 8.370 nan 0.000 0.613 428 E N -0.895 119.436 120.200 0.219 0.000 2.204 428 E HA -0.071 4.279 4.350 -0.001 0.000 0.195 428 E C 0.541 177.269 176.600 0.214 0.000 0.990 428 E CA 1.092 57.614 56.400 0.204 0.000 0.821 428 E CB -0.031 29.741 29.700 0.121 0.000 0.750 428 E HN 0.371 nan 8.360 nan 0.000 0.477 429 D N 0.079 120.627 120.400 0.246 0.000 2.340 429 D HA -0.005 4.634 4.640 -0.001 0.000 0.220 429 D C -0.209 176.224 176.300 0.220 0.000 1.039 429 D CA 0.211 54.363 54.000 0.253 0.000 0.866 429 D CB 0.203 41.218 40.800 0.358 0.000 0.913 429 D HN 0.176 nan 8.370 nan 0.000 0.523 430 E N -0.544 119.795 120.200 0.232 0.000 3.181 430 E HA -0.208 4.142 4.350 -0.001 0.000 0.293 430 E C -0.463 176.198 176.600 0.101 0.000 0.936 430 E CA 0.323 56.808 56.400 0.141 0.000 0.975 430 E CB -1.747 27.978 29.700 0.043 0.000 1.496 430 E HN 0.504 nan 8.360 nan 0.000 0.429 431 H N -0.816 118.322 119.070 0.113 0.000 2.582 431 H HA 0.389 4.944 4.556 -0.001 0.000 0.345 431 H C -0.043 175.228 175.328 -0.095 0.000 1.104 431 H CA 0.238 56.296 56.048 0.017 0.000 1.390 431 H CB 0.472 30.176 29.762 -0.097 0.000 1.461 431 H HN -0.047 nan 8.280 nan 0.000 0.551 432 F N 2.198 122.054 119.950 -0.157 0.000 2.432 432 F HA 0.409 4.936 4.527 -0.001 0.000 0.329 432 F C -0.655 174.778 175.800 -0.612 0.000 1.076 432 F CA -0.495 57.395 58.000 -0.183 0.000 1.018 432 F CB 0.845 39.770 39.000 -0.125 0.000 1.201 432 F HN 0.370 nan 8.300 nan 0.000 0.489 433 F N 3.508 123.303 119.950 -0.258 0.000 2.547 433 F HA 0.474 5.000 4.527 -0.001 0.000 0.316 433 F C -0.639 175.007 175.800 -0.258 0.000 1.121 433 F CA -1.066 56.718 58.000 -0.360 0.000 0.911 433 F CB 1.294 39.840 39.000 -0.756 0.000 1.179 433 F HN 0.013 nan 8.300 nan 0.000 0.443 434 I N 4.830 125.405 120.570 0.009 0.000 2.331 434 I HA 0.515 4.684 4.170 -0.001 0.000 0.292 434 I C 0.102 176.264 176.117 0.075 0.000 0.998 434 I CA -0.683 60.615 61.300 -0.003 0.000 1.267 434 I CB 1.044 39.007 38.000 -0.063 0.000 1.386 434 I HN 0.420 nan 8.210 nan 0.000 0.476 435 V N 0.000 119.973 119.914 0.099 0.000 2.409 435 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 435 V CA 0.000 62.370 62.300 0.116 0.000 1.235 435 V CB 0.000 31.923 31.823 0.167 0.000 1.184 435 V HN 0.000 nan 8.190 nan 0.000 0.556