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 3i4j_1_D DATA FIRST_RESID 3 DATA SEQUENCE NVFYRSSKPY PVAVRGEGVF LYDDAGRRYL DGSSGALVAN IGHGRAEVGE DATA SEQUENCE RMAAQAARLP FVHGSQFSSD VLEEYAGRLA RFVGLPTFRF WAVSGGSEAT DATA SEQUENCE ESAVKLARQY HVERGEPGRF KVITRVPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXRPEAWPK LPKPDPARNG AEDAEGLRAL LEREGPETVA AFMAEPVVGA DATA SEQUENCE SDAALAPAPG YYERVRDICD EAGIIFIADE VMSGMGRCGS PLALSRWSGV DATA SEQUENCE TPDIAVLGKG LAAGYAPLAG LLAAPQVYET VMGGSGAFMH GFTYAGHPVS DATA SEQUENCE VAAGLSVLDI VEREDLTGAA KERGAQLLAG LQALQARFPQ MMQVRGTGLL DATA SEQUENCE LGVVLGXXXX XXXXXXXXIA SRIGAAALKR GLITYXXXXX XXXXXXDHLL DATA SEQUENCE LGPPLSITAA EVDGLLALLA GALEDVL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.436 175.510 -0.123 0.000 1.280 3 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 3 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 4 V N 1.546 121.314 119.914 -0.242 0.000 2.530 4 V HA 0.264 4.384 4.120 -0.000 0.000 0.282 4 V C -0.030 175.770 176.094 -0.490 0.000 1.048 4 V CA -0.284 61.766 62.300 -0.417 0.000 0.997 4 V CB 0.705 32.112 31.823 -0.693 0.000 0.987 4 V HN 0.235 nan 8.190 nan 0.000 0.477 5 F N 6.082 125.791 119.950 -0.401 0.000 2.462 5 F HA 0.401 4.928 4.527 -0.001 0.000 0.354 5 F C 0.098 175.707 175.800 -0.318 0.000 1.192 5 F CA -0.584 57.255 58.000 -0.269 0.000 1.173 5 F CB -0.089 38.817 39.000 -0.157 0.000 1.402 5 F HN 0.444 nan 8.300 nan 0.000 0.595 6 Y N 4.221 124.549 120.300 0.047 0.000 2.426 6 Y HA 0.136 4.685 4.550 -0.000 0.000 0.344 6 Y C 1.657 177.569 175.900 0.020 0.000 1.256 6 Y CA -0.267 57.773 58.100 -0.099 0.000 1.451 6 Y CB 0.517 38.912 38.460 -0.107 0.000 1.342 6 Y HN 0.474 nan 8.280 nan 0.000 0.600 7 R N 0.361 120.838 120.500 -0.038 0.000 2.148 7 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 7 R C 0.152 176.576 176.300 0.207 0.000 1.088 7 R CA 1.196 57.340 56.100 0.074 0.000 0.985 7 R CB -0.061 30.225 30.300 -0.023 0.000 0.880 7 R HN 0.723 nan 8.270 nan 0.000 0.451 8 S N -2.092 113.794 115.700 0.309 0.000 2.703 8 S HA 0.096 4.566 4.470 -0.000 0.000 0.273 8 S C 0.571 175.335 174.600 0.274 0.000 1.178 8 S CA -0.386 57.979 58.200 0.276 0.000 0.838 8 S CB 1.228 64.576 63.200 0.248 0.000 1.178 8 S HN 0.033 nan 8.310 nan 0.000 0.494 9 S N 0.140 115.921 115.700 0.136 0.000 2.489 9 S HA 0.055 4.524 4.470 -0.000 0.000 0.228 9 S C 0.770 175.369 174.600 -0.002 0.000 0.995 9 S CA 0.435 58.672 58.200 0.062 0.000 0.934 9 S CB -0.973 62.242 63.200 0.024 0.000 0.771 9 S HN 0.967 nan 8.310 nan 0.000 0.522 10 K N 2.530 122.908 120.400 -0.037 0.000 2.187 10 K HA 0.273 4.592 4.320 -0.000 0.000 0.247 10 K C -2.665 173.699 176.600 -0.393 0.000 1.019 10 K CA -1.493 54.667 56.287 -0.211 0.000 0.893 10 K CB -0.655 31.681 32.500 -0.273 0.000 1.025 10 K HN 0.037 nan 8.250 nan 0.000 0.500 11 P HA 0.001 nan 4.420 nan 0.000 0.276 11 P C -1.441 175.485 177.300 -0.623 0.000 1.230 11 P CA 0.047 62.914 63.100 -0.388 0.000 0.776 11 P CB 0.141 31.704 31.700 -0.228 0.000 0.888 12 Y N 3.281 123.446 120.300 -0.226 0.000 2.749 12 Y HA 0.245 4.795 4.550 -0.000 0.000 0.343 12 Y C -1.424 174.421 175.900 -0.092 0.000 1.015 12 Y CA -2.062 55.952 58.100 -0.144 0.000 1.270 12 Y CB 0.557 38.945 38.460 -0.119 0.000 1.097 12 Y HN 0.324 nan 8.280 nan 0.000 0.571 13 P HA 0.001 nan 4.420 nan 0.000 0.265 13 P C -0.311 177.031 177.300 0.070 0.000 1.187 13 P CA 0.063 63.187 63.100 0.040 0.000 0.766 13 P CB 1.462 33.188 31.700 0.043 0.000 0.820 14 V N 2.746 122.709 119.914 0.082 0.000 2.405 14 V HA 0.293 4.413 4.120 -0.000 0.000 0.264 14 V C 1.014 177.150 176.094 0.070 0.000 1.048 14 V CA -0.441 61.911 62.300 0.085 0.000 0.966 14 V CB 0.136 32.012 31.823 0.088 0.000 1.015 14 V HN 0.796 nan 8.190 nan 0.000 0.477 15 A N 4.686 127.533 122.820 0.044 0.000 2.388 15 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 15 A C 0.832 178.446 177.584 0.051 0.000 1.095 15 A CA 0.223 52.283 52.037 0.038 0.000 0.791 15 A CB 1.068 20.054 19.000 -0.022 0.000 1.029 15 A HN 1.348 nan 8.150 nan 0.000 0.489 16 V N -0.407 119.554 119.914 0.079 0.000 3.431 16 V HA 0.473 4.593 4.120 -0.000 0.000 0.255 16 V C 0.458 176.594 176.094 0.070 0.000 1.403 16 V CA 0.578 62.918 62.300 0.066 0.000 1.101 16 V CB -0.644 31.218 31.823 0.065 0.000 0.891 16 V HN 0.858 nan 8.190 nan 0.000 0.446 17 R N -0.069 120.504 120.500 0.121 0.000 2.626 17 R HA 0.674 5.014 4.340 -0.000 0.000 0.274 17 R C -0.875 175.559 176.300 0.223 0.000 1.031 17 R CA 0.090 56.273 56.100 0.138 0.000 0.898 17 R CB 2.135 32.481 30.300 0.076 0.000 1.222 17 R HN 0.446 nan 8.270 nan 0.000 0.455 18 G N 2.001 110.900 108.800 0.165 0.000 2.707 18 G HA2 0.400 4.360 3.960 -0.000 0.000 0.299 18 G HA3 0.400 4.360 3.960 -0.000 0.000 0.299 18 G C -1.601 173.463 174.900 0.273 0.000 1.442 18 G CA -0.311 44.869 45.100 0.132 0.000 1.009 18 G HN 0.524 nan 8.290 nan 0.000 0.515 19 E N 2.314 122.741 120.200 0.379 0.000 2.281 19 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 19 E C 0.818 177.641 176.600 0.372 0.000 0.893 19 E CA 0.159 56.770 56.400 0.352 0.000 0.798 19 E CB 1.227 31.120 29.700 0.321 0.000 1.245 19 E HN 1.271 nan 8.360 nan 0.000 0.410 20 G N 2.398 111.364 108.800 0.277 0.000 2.565 20 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.295 20 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.295 20 G C 0.784 175.774 174.900 0.152 0.000 1.165 20 G CA 0.524 45.741 45.100 0.195 0.000 0.977 20 G HN 1.142 nan 8.290 nan 0.000 0.546 21 V N -2.011 117.894 119.914 -0.015 0.000 3.596 21 V HA 0.700 4.819 4.120 -0.000 0.000 0.289 21 V C 0.545 176.422 176.094 -0.363 0.000 1.336 21 V CA 0.397 62.574 62.300 -0.205 0.000 1.137 21 V CB -0.641 30.942 31.823 -0.401 0.000 0.966 21 V HN 0.588 nan 8.190 nan 0.000 0.428 22 F N 0.547 120.575 119.950 0.130 0.000 2.492 22 F HA 0.795 5.322 4.527 -0.000 0.000 0.327 22 F C -0.093 175.630 175.800 -0.128 0.000 1.079 22 F CA -1.095 56.880 58.000 -0.042 0.000 0.967 22 F CB 1.848 40.775 39.000 -0.122 0.000 1.169 22 F HN -0.111 nan 8.300 nan 0.000 0.472 23 L N 2.624 123.801 121.223 -0.077 0.000 2.354 23 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 23 L C -1.477 175.281 176.870 -0.186 0.000 1.005 23 L CA -0.980 53.799 54.840 -0.102 0.000 0.819 23 L CB 2.138 44.115 42.059 -0.138 0.000 1.311 23 L HN 0.537 nan 8.230 nan 0.000 0.423 24 Y N -0.164 120.231 120.300 0.158 0.000 2.406 24 Y HA 0.334 4.885 4.550 0.000 0.000 0.340 24 Y C -0.326 175.661 175.900 0.146 0.000 0.975 24 Y CA -1.276 56.922 58.100 0.165 0.000 1.056 24 Y CB 1.741 40.249 38.460 0.080 0.000 1.210 24 Y HN 0.599 nan 8.280 nan 0.000 0.448 25 D N -0.536 120.058 120.400 0.324 0.000 2.437 25 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 25 D C 0.531 176.924 176.300 0.155 0.000 1.118 25 D CA -0.685 53.446 54.000 0.218 0.000 1.017 25 D CB 0.699 41.645 40.800 0.243 0.000 1.120 25 D HN 0.581 nan 8.370 nan 0.000 0.541 26 D N -0.966 119.499 120.400 0.109 0.000 2.392 26 D HA -0.078 4.562 4.640 -0.000 0.000 0.228 26 D C 1.201 177.540 176.300 0.065 0.000 1.003 26 D CA 0.702 54.747 54.000 0.076 0.000 0.917 26 D CB -0.475 40.362 40.800 0.061 0.000 0.890 26 D HN 0.402 nan 8.370 nan 0.000 0.532 27 A N -0.608 122.258 122.820 0.076 0.000 2.308 27 A HA 0.591 4.911 4.320 -0.000 0.000 0.217 27 A C 1.937 179.550 177.584 0.048 0.000 1.216 27 A CA 0.424 52.493 52.037 0.053 0.000 0.864 27 A CB -0.250 18.781 19.000 0.050 0.000 0.902 27 A HN 0.472 nan 8.150 nan 0.000 0.499 28 G N -0.353 108.491 108.800 0.073 0.000 2.199 28 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 28 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 28 G C 0.484 175.433 174.900 0.083 0.000 0.982 28 G CA 0.398 45.543 45.100 0.075 0.000 0.632 28 G HN 0.798 nan 8.290 nan 0.000 0.529 29 R N 0.746 121.266 120.500 0.033 0.000 2.643 29 R HA 0.503 4.843 4.340 -0.000 0.000 0.270 29 R C 0.481 176.676 176.300 -0.175 0.000 1.061 29 R CA -0.162 55.864 56.100 -0.122 0.000 1.107 29 R CB 0.307 30.463 30.300 -0.239 0.000 0.999 29 R HN 0.381 nan 8.270 nan 0.000 0.460 30 R N 3.072 123.359 120.500 -0.356 0.000 2.589 30 R HA 0.306 4.646 4.340 -0.000 0.000 0.293 30 R C -1.568 174.436 176.300 -0.493 0.000 0.963 30 R CA -0.534 55.304 56.100 -0.436 0.000 0.905 30 R CB 1.019 31.085 30.300 -0.389 0.000 1.144 30 R HN 0.598 nan 8.270 nan 0.000 0.459 31 Y N 2.847 123.060 120.300 -0.145 0.000 2.477 31 Y HA 0.347 4.896 4.550 -0.001 0.000 0.347 31 Y C -0.425 175.523 175.900 0.081 0.000 0.981 31 Y CA -0.980 57.108 58.100 -0.020 0.000 1.033 31 Y CB 2.004 40.431 38.460 -0.055 0.000 1.245 31 Y HN 0.363 nan 8.280 nan 0.000 0.455 32 L N 3.376 124.734 121.223 0.226 0.000 2.260 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 32 L C -0.196 176.658 176.870 -0.026 0.000 1.057 32 L CA -0.411 54.427 54.840 -0.003 0.000 0.811 32 L CB 0.511 42.579 42.059 0.015 0.000 1.184 32 L HN 0.679 nan 8.230 nan 0.000 0.429 33 D N 3.870 124.219 120.400 -0.085 0.000 2.545 33 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 33 D C 1.218 177.506 176.300 -0.021 0.000 1.150 33 D CA 0.200 54.193 54.000 -0.012 0.000 1.046 33 D CB 1.035 41.885 40.800 0.084 0.000 1.098 33 D HN 0.753 nan 8.370 nan 0.000 0.502 34 G N 1.116 109.912 108.800 -0.007 0.000 2.509 34 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 34 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 34 G C 1.102 176.020 174.900 0.030 0.000 1.124 34 G CA 0.745 45.846 45.100 0.003 0.000 0.776 34 G HN 0.460 nan 8.290 nan 0.000 0.547 35 S N -1.427 114.302 115.700 0.049 0.000 2.730 35 S HA 0.332 4.802 4.470 -0.000 0.000 0.244 35 S C 0.895 175.545 174.600 0.084 0.000 1.022 35 S CA 0.649 58.908 58.200 0.098 0.000 1.014 35 S CB 0.272 63.571 63.200 0.166 0.000 0.963 35 S HN 0.291 nan 8.310 nan 0.000 0.540 36 S N 1.222 116.950 115.700 0.047 0.000 3.549 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.366 36 S C 1.454 176.081 174.600 0.045 0.000 1.012 36 S CA 1.011 59.232 58.200 0.035 0.000 1.141 36 S CB -1.992 61.212 63.200 0.006 0.000 0.910 36 S HN 1.921 nan 8.310 nan 0.000 0.471 37 G N 0.871 109.691 108.800 0.034 0.000 3.487 37 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.295 37 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.295 37 G C 0.204 175.056 174.900 -0.079 0.000 1.454 37 G CA 0.413 45.501 45.100 -0.020 0.000 1.039 37 G HN 2.028 nan 8.290 nan 0.000 0.624 38 A N -1.341 121.442 122.820 -0.061 0.000 3.105 38 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 38 A C 0.678 178.386 177.584 0.208 0.000 0.977 38 A CA 0.580 52.565 52.037 -0.087 0.000 1.020 38 A CB 0.135 19.011 19.000 -0.206 0.000 1.098 38 A HN 1.914 nan 8.150 nan 0.000 0.497 39 L N -1.093 120.251 121.223 0.201 0.000 3.660 39 L HA -0.244 4.096 4.340 -0.000 0.000 0.440 39 L C 1.076 177.997 176.870 0.085 0.000 1.262 39 L CA 0.830 55.755 54.840 0.143 0.000 0.837 39 L CB -1.843 40.312 42.059 0.159 0.000 1.689 39 L HN 0.396 nan 8.230 nan 0.000 0.890 40 V N -1.660 118.282 119.914 0.047 0.000 2.854 40 V HA 0.257 4.377 4.120 -0.000 0.000 0.236 40 V C 1.702 177.786 176.094 -0.017 0.000 1.157 40 V CA 0.901 63.211 62.300 0.018 0.000 1.187 40 V CB 0.303 32.127 31.823 0.001 0.000 0.949 40 V HN 0.542 nan 8.190 nan 0.000 0.488 41 A N 1.475 124.260 122.820 -0.059 0.000 3.046 41 A HA 0.089 4.409 4.320 -0.000 0.000 0.259 41 A C 1.155 178.664 177.584 -0.125 0.000 1.843 41 A CA 0.065 52.004 52.037 -0.163 0.000 1.451 41 A CB -1.077 17.692 19.000 -0.385 0.000 1.025 41 A HN 0.521 nan 8.150 nan 0.000 0.625 42 N N 0.804 119.479 118.700 -0.042 0.000 2.272 42 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 42 N C 1.262 176.758 175.510 -0.024 0.000 1.014 42 N CA 1.830 54.869 53.050 -0.019 0.000 0.870 42 N CB -0.277 38.217 38.487 0.011 0.000 0.975 42 N HN 0.883 nan 8.380 nan 0.000 0.433 43 I N -4.331 116.233 120.570 -0.011 0.000 3.927 43 I HA 0.452 4.621 4.170 -0.000 0.000 0.332 43 I C 0.581 176.693 176.117 -0.008 0.000 1.485 43 I CA -0.379 60.919 61.300 -0.004 0.000 1.131 43 I CB -0.058 37.944 38.000 0.004 0.000 1.092 43 I HN -0.034 nan 8.210 nan 0.000 0.410 44 G N 1.459 110.204 108.800 -0.091 0.000 2.746 44 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.685 44 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.685 44 G C -0.991 173.823 174.900 -0.143 0.000 1.350 44 G CA -0.543 44.474 45.100 -0.139 0.000 0.837 44 G HN 0.663 nan 8.290 nan 0.000 0.564 45 H N -0.496 118.642 119.070 0.112 0.000 2.483 45 H HA 0.524 5.080 4.556 -0.000 0.000 0.338 45 H C 1.147 176.586 175.328 0.185 0.000 1.152 45 H CA 0.689 56.813 56.048 0.127 0.000 1.264 45 H CB 1.651 31.458 29.762 0.076 0.000 1.510 45 H HN 2.125 nan 8.280 nan 0.000 0.530 46 G N 1.876 110.887 108.800 0.352 0.000 2.182 46 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 46 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 46 G C -0.290 174.736 174.900 0.209 0.000 1.042 46 G CA -0.676 44.582 45.100 0.263 0.000 0.775 46 G HN 0.445 nan 8.290 nan 0.000 0.501 47 R N 0.072 120.713 120.500 0.236 0.000 2.351 47 R HA 0.505 4.845 4.340 -0.000 0.000 0.321 47 R C 1.543 177.818 176.300 -0.041 0.000 1.182 47 R CA 0.326 56.428 56.100 0.004 0.000 1.011 47 R CB 0.355 30.516 30.300 -0.231 0.000 1.048 47 R HN 0.523 nan 8.270 nan 0.000 0.490 48 A N 2.799 125.619 122.820 -0.001 0.000 2.019 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 48 A C 2.054 179.607 177.584 -0.052 0.000 1.164 48 A CA 1.364 53.398 52.037 -0.006 0.000 0.644 48 A CB -0.202 18.802 19.000 0.006 0.000 0.805 48 A HN 0.775 nan 8.150 nan 0.000 0.449 49 E N -0.072 120.077 120.200 -0.085 0.000 2.058 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 49 E C 1.820 178.333 176.600 -0.146 0.000 0.997 49 E CA 1.686 58.024 56.400 -0.103 0.000 0.801 49 E CB -0.133 29.501 29.700 -0.110 0.000 0.746 49 E HN 0.350 nan 8.360 nan 0.000 0.450 50 V N 0.598 120.362 119.914 -0.249 0.000 2.427 50 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 50 V C 2.412 178.404 176.094 -0.170 0.000 1.051 50 V CA 1.793 63.904 62.300 -0.315 0.000 1.048 50 V CB -0.928 30.453 31.823 -0.737 0.000 0.666 50 V HN 0.498 nan 8.190 nan 0.000 0.456 51 G N -0.268 108.471 108.800 -0.101 0.000 2.440 51 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 51 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 51 G C 1.471 176.359 174.900 -0.021 0.000 1.154 51 G CA 0.672 45.767 45.100 -0.008 0.000 0.767 51 G HN 0.485 nan 8.290 nan 0.000 0.552 52 E N 0.467 120.644 120.200 -0.037 0.000 2.110 52 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 52 E C 2.752 179.327 176.600 -0.041 0.000 0.988 52 E CA 0.448 56.829 56.400 -0.032 0.000 0.804 52 E CB -0.180 29.500 29.700 -0.034 0.000 0.745 52 E HN 0.261 nan 8.360 nan 0.000 0.458 53 R N 0.107 120.570 120.500 -0.062 0.000 2.092 53 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 53 R C 2.359 178.623 176.300 -0.060 0.000 1.119 53 R CA 0.791 56.850 56.100 -0.068 0.000 0.970 53 R CB -0.437 29.807 30.300 -0.094 0.000 0.864 53 R HN 0.284 nan 8.270 nan 0.000 0.440 54 M N -0.114 119.455 119.600 -0.051 0.000 2.175 54 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 54 M C 2.450 178.740 176.300 -0.018 0.000 1.063 54 M CA 1.683 56.963 55.300 -0.034 0.000 1.119 54 M CB -0.391 32.208 32.600 -0.003 0.000 1.377 54 M HN 0.108 nan 8.290 nan 0.000 0.415 55 A N 0.632 123.445 122.820 -0.011 0.000 1.902 55 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 55 A C 2.393 179.972 177.584 -0.009 0.000 1.181 55 A CA 1.949 53.985 52.037 -0.002 0.000 0.623 55 A CB -0.923 18.076 19.000 -0.001 0.000 0.818 55 A HN 0.488 nan 8.150 nan 0.000 0.443 56 A N -1.145 121.663 122.820 -0.020 0.000 1.933 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 56 A C 2.150 179.719 177.584 -0.025 0.000 1.175 56 A CA 2.101 54.125 52.037 -0.022 0.000 0.628 56 A CB -0.459 18.524 19.000 -0.028 0.000 0.814 56 A HN 0.523 nan 8.150 nan 0.000 0.444 57 Q N -0.217 119.563 119.800 -0.035 0.000 2.079 57 Q HA 0.046 4.385 4.340 -0.000 0.000 0.200 57 Q C 2.056 178.041 176.000 -0.025 0.000 0.974 57 Q CA 1.934 57.711 55.803 -0.044 0.000 0.840 57 Q CB -0.615 28.079 28.738 -0.074 0.000 0.898 57 Q HN 0.544 nan 8.270 nan 0.000 0.430 58 A N 0.146 122.961 122.820 -0.008 0.000 1.902 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 58 A C 2.220 179.816 177.584 0.021 0.000 1.181 58 A CA 1.841 53.891 52.037 0.022 0.000 0.623 58 A CB -1.021 18.000 19.000 0.035 0.000 0.818 58 A HN 0.481 nan 8.150 nan 0.000 0.443 59 A N -0.969 121.856 122.820 0.008 0.000 2.066 59 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 59 A C 2.193 179.777 177.584 0.000 0.000 1.157 59 A CA 1.424 53.465 52.037 0.006 0.000 0.670 59 A CB -0.324 18.677 19.000 0.001 0.000 0.804 59 A HN 0.563 nan 8.150 nan 0.000 0.453 60 R N -1.787 118.708 120.500 -0.007 0.000 2.074 60 R HA 0.301 4.641 4.340 -0.000 0.000 0.218 60 R C -0.484 175.805 176.300 -0.018 0.000 1.137 60 R CA 0.972 57.062 56.100 -0.015 0.000 0.998 60 R CB 0.080 30.366 30.300 -0.023 0.000 0.895 60 R HN 0.398 nan 8.270 nan 0.000 0.442 61 L N 1.485 122.697 121.223 -0.018 0.000 2.673 61 L HA 0.342 4.682 4.340 -0.000 0.000 0.255 61 L C -2.443 174.427 176.870 0.000 0.000 1.015 61 L CA -1.149 53.680 54.840 -0.019 0.000 0.930 61 L CB 2.280 44.308 42.059 -0.052 0.000 1.185 61 L HN -0.034 nan 8.230 nan 0.000 0.457 62 P HA 0.010 nan 4.420 nan 0.000 0.219 62 P C -0.027 177.431 177.300 0.263 0.000 1.154 62 P CA 0.849 64.025 63.100 0.127 0.000 0.826 62 P CB 0.460 32.265 31.700 0.175 0.000 0.795 63 F N 0.879 120.877 119.950 0.080 0.000 2.596 63 F HA 0.475 5.001 4.527 -0.000 0.000 0.311 63 F C -1.491 174.347 175.800 0.064 0.000 1.116 63 F CA -1.010 57.062 58.000 0.119 0.000 0.957 63 F CB 2.039 41.116 39.000 0.129 0.000 1.250 63 F HN -0.222 nan 8.300 nan 0.000 0.444 64 V N 2.187 121.581 119.914 -0.867 0.000 3.012 64 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 64 V C -1.645 173.935 176.094 -0.857 0.000 1.166 64 V CA -0.654 61.328 62.300 -0.531 0.000 0.974 64 V CB 1.606 33.339 31.823 -0.151 0.000 1.040 64 V HN 0.978 nan 8.190 nan 0.000 0.428 65 H N 2.422 121.234 119.070 -0.430 0.000 2.527 65 H HA 0.443 4.999 4.556 -0.000 0.000 0.321 65 H C 1.261 176.530 175.328 -0.097 0.000 1.087 65 H CA 0.517 56.410 56.048 -0.258 0.000 1.337 65 H CB 2.024 31.790 29.762 0.008 0.000 1.440 65 H HN 1.069 nan 8.280 nan 0.000 0.490 66 G N 2.554 111.162 108.800 -0.321 0.000 2.501 66 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.220 66 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.220 66 G C 1.472 176.437 174.900 0.107 0.000 1.114 66 G CA 0.953 45.995 45.100 -0.096 0.000 0.757 66 G HN 0.626 nan 8.290 nan 0.000 0.559 67 S N -0.894 115.011 115.700 0.342 0.000 2.527 67 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 67 S C 1.928 176.578 174.600 0.083 0.000 0.985 67 S CA 0.949 59.304 58.200 0.259 0.000 0.921 67 S CB 0.070 63.443 63.200 0.288 0.000 0.772 67 S HN 0.577 nan 8.310 nan 0.000 0.529 68 Q N -0.877 118.947 119.800 0.040 0.000 2.511 68 Q HA 0.432 4.772 4.340 -0.000 0.000 0.236 68 Q C -0.708 174.961 176.000 -0.550 0.000 0.893 68 Q CA 0.340 55.983 55.803 -0.267 0.000 0.947 68 Q CB 0.566 29.180 28.738 -0.207 0.000 1.110 68 Q HN 0.542 nan 8.270 nan 0.000 0.591 69 F N -0.653 119.314 119.950 0.028 0.000 2.613 69 F HA 0.443 4.970 4.527 -0.000 0.000 0.310 69 F C -0.037 175.753 175.800 -0.016 0.000 1.085 69 F CA -0.981 57.021 58.000 0.004 0.000 0.945 69 F CB 2.044 41.034 39.000 -0.016 0.000 1.298 69 F HN -0.197 nan 8.300 nan 0.000 0.455 70 S N 0.349 116.182 115.700 0.222 0.000 2.718 70 S HA 0.879 5.349 4.470 -0.000 0.000 0.292 70 S C -0.636 174.020 174.600 0.094 0.000 1.125 70 S CA -0.064 58.205 58.200 0.115 0.000 1.013 70 S CB 1.179 64.443 63.200 0.106 0.000 1.192 70 S HN 0.831 nan 8.310 nan 0.000 0.535 71 S N -0.138 115.591 115.700 0.049 0.000 2.588 71 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 71 S C 0.058 174.672 174.600 0.024 0.000 1.130 71 S CA -0.311 57.897 58.200 0.013 0.000 0.855 71 S CB 1.348 64.533 63.200 -0.026 0.000 1.116 71 S HN 0.757 nan 8.310 nan 0.000 0.472 72 D N 1.567 121.972 120.400 0.008 0.000 2.144 72 D HA -0.165 4.474 4.640 -0.000 0.000 0.200 72 D C 2.041 178.355 176.300 0.024 0.000 0.978 72 D CA 1.758 55.768 54.000 0.017 0.000 0.833 72 D CB -1.140 39.663 40.800 0.004 0.000 0.961 72 D HN 0.627 nan 8.370 nan 0.000 0.470 73 V N -1.172 118.748 119.914 0.009 0.000 2.427 73 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 73 V C 2.488 178.625 176.094 0.071 0.000 1.051 73 V CA 1.209 63.518 62.300 0.016 0.000 1.048 73 V CB -1.031 30.774 31.823 -0.030 0.000 0.666 73 V HN 0.177 nan 8.190 nan 0.000 0.456 74 L N 0.731 122.001 121.223 0.078 0.000 2.072 74 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 74 L C 2.617 179.587 176.870 0.167 0.000 1.079 74 L CA 1.882 56.817 54.840 0.158 0.000 0.752 74 L CB -0.943 41.185 42.059 0.116 0.000 0.906 74 L HN 0.289 nan 8.230 nan 0.000 0.436 75 E N -0.055 120.208 120.200 0.104 0.000 2.077 75 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 75 E C 2.007 178.650 176.600 0.072 0.000 0.989 75 E CA 1.548 57.998 56.400 0.083 0.000 0.800 75 E CB -0.173 29.562 29.700 0.059 0.000 0.746 75 E HN 0.704 nan 8.360 nan 0.000 0.452 76 E N -0.039 120.205 120.200 0.074 0.000 2.028 76 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 76 E C 2.138 178.786 176.600 0.080 0.000 0.988 76 E CA 0.793 57.229 56.400 0.061 0.000 0.799 76 E CB -0.235 29.497 29.700 0.053 0.000 0.755 76 E HN 0.187 nan 8.360 nan 0.000 0.447 77 Y N 0.968 121.253 120.300 -0.026 0.000 2.165 77 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 77 Y C 2.034 177.868 175.900 -0.111 0.000 1.155 77 Y CA 1.606 59.665 58.100 -0.068 0.000 1.164 77 Y CB -0.753 37.675 38.460 -0.053 0.000 0.978 77 Y HN 0.160 nan 8.280 nan 0.000 0.513 78 A N 0.052 122.819 122.820 -0.089 0.000 1.892 78 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 78 A C 2.543 180.005 177.584 -0.204 0.000 1.188 78 A CA 2.061 53.999 52.037 -0.164 0.000 0.631 78 A CB -1.698 17.373 19.000 0.118 0.000 0.822 78 A HN 0.588 nan 8.150 nan 0.000 0.447 79 G N -1.103 107.636 108.800 -0.102 0.000 2.402 79 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 79 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 79 G C 1.710 176.541 174.900 -0.115 0.000 1.162 79 G CA 0.678 45.731 45.100 -0.080 0.000 0.777 79 G HN 0.389 nan 8.290 nan 0.000 0.539 80 R N -0.292 120.129 120.500 -0.133 0.000 2.081 80 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 80 R C 2.487 178.683 176.300 -0.173 0.000 1.131 80 R CA 0.931 56.962 56.100 -0.115 0.000 0.960 80 R CB -1.063 29.195 30.300 -0.070 0.000 0.856 80 R HN 0.429 nan 8.270 nan 0.000 0.436 81 L N 0.795 121.773 121.223 -0.410 0.000 2.027 81 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 81 L C 2.282 179.006 176.870 -0.243 0.000 1.074 81 L CA 2.065 56.636 54.840 -0.449 0.000 0.745 81 L CB -0.877 40.560 42.059 -1.037 0.000 0.898 81 L HN 0.144 nan 8.230 nan 0.000 0.433 82 A N -0.308 122.358 122.820 -0.256 0.000 1.892 82 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 82 A C 2.441 179.947 177.584 -0.130 0.000 1.188 82 A CA 2.095 54.036 52.037 -0.160 0.000 0.631 82 A CB -0.608 18.341 19.000 -0.086 0.000 0.822 82 A HN 0.527 nan 8.150 nan 0.000 0.447 83 R N -2.125 118.323 120.500 -0.087 0.000 2.066 83 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 83 R C 2.057 178.330 176.300 -0.045 0.000 1.131 83 R CA 1.505 57.571 56.100 -0.058 0.000 0.955 83 R CB -0.545 29.740 30.300 -0.025 0.000 0.851 83 R HN 0.605 nan 8.270 nan 0.000 0.432 84 F N 1.790 121.658 119.950 -0.137 0.000 2.126 84 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 84 F C 1.930 177.658 175.800 -0.120 0.000 1.096 84 F CA 1.510 59.440 58.000 -0.117 0.000 1.255 84 F CB -0.249 38.680 39.000 -0.119 0.000 0.997 84 F HN -0.157 nan 8.300 nan 0.000 0.479 85 V N -1.275 118.416 119.914 -0.371 0.000 3.573 85 V HA 0.381 4.501 4.120 -0.000 0.000 0.270 85 V C 1.552 177.422 176.094 -0.374 0.000 1.221 85 V CA 0.677 62.701 62.300 -0.459 0.000 1.163 85 V CB -0.859 30.807 31.823 -0.262 0.000 0.847 85 V HN 0.786 nan 8.190 nan 0.000 0.468 86 G N 0.905 109.518 108.800 -0.311 0.000 2.136 86 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.242 86 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.242 86 G C 0.002 174.722 174.900 -0.299 0.000 0.989 86 G CA 0.336 45.281 45.100 -0.257 0.000 0.682 86 G HN 0.654 nan 8.290 nan 0.000 0.522 87 L N 0.477 121.481 121.223 -0.365 0.000 2.960 87 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 87 L C -0.664 176.053 176.870 -0.255 0.000 1.327 87 L CA -1.338 53.148 54.840 -0.590 0.000 0.860 87 L CB 0.993 42.404 42.059 -1.081 0.000 1.239 87 L HN -0.023 nan 8.230 nan 0.000 0.551 88 P HA -0.220 nan 4.420 nan 0.000 0.218 88 P C 1.228 178.558 177.300 0.050 0.000 1.146 88 P CA 1.724 64.805 63.100 -0.031 0.000 0.820 88 P CB 0.051 31.733 31.700 -0.028 0.000 0.778 89 T N -6.020 108.625 114.554 0.152 0.000 3.086 89 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 89 T C 0.560 175.403 174.700 0.239 0.000 1.074 89 T CA -0.482 61.720 62.100 0.171 0.000 0.988 89 T CB -0.597 68.360 68.868 0.149 0.000 0.988 89 T HN -0.259 nan 8.240 nan 0.000 0.530 90 F N 2.707 122.630 119.950 -0.045 0.000 2.490 90 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 90 F C 1.192 176.955 175.800 -0.061 0.000 1.178 90 F CA -1.350 56.621 58.000 -0.047 0.000 1.301 90 F CB 0.470 39.448 39.000 -0.037 0.000 1.175 90 F HN -0.140 nan 8.300 nan 0.000 0.593 91 R N 2.150 122.668 120.500 0.030 0.000 2.265 91 R HA 0.214 4.554 4.340 -0.000 0.000 0.319 91 R C -1.062 175.308 176.300 0.116 0.000 1.006 91 R CA -0.650 55.400 56.100 -0.084 0.000 0.880 91 R CB 0.814 30.837 30.300 -0.463 0.000 1.077 91 R HN 0.427 nan 8.270 nan 0.000 0.454 92 F N 4.155 124.099 119.950 -0.011 0.000 2.411 92 F HA 0.206 4.733 4.527 -0.000 0.000 0.355 92 F C -0.398 175.503 175.800 0.169 0.000 1.117 92 F CA -1.252 56.786 58.000 0.064 0.000 1.139 92 F CB 0.644 39.642 39.000 -0.003 0.000 1.120 92 F HN 0.485 nan 8.300 nan 0.000 0.493 93 W N 8.854 129.850 121.300 -0.508 0.000 2.278 93 W HA 0.679 5.339 4.660 0.000 0.000 0.317 93 W C -1.413 174.635 176.519 -0.785 0.000 1.030 93 W CA -1.044 56.039 57.345 -0.437 0.000 1.334 93 W CB 1.271 30.665 29.460 -0.111 0.000 1.215 93 W HN 0.773 nan 8.180 nan 0.000 0.405 94 A N 5.930 128.029 122.820 -1.200 0.000 2.328 94 A HA 0.622 4.942 4.320 -0.000 0.000 0.284 94 A C -0.449 176.682 177.584 -0.756 0.000 1.160 94 A CA -0.270 51.194 52.037 -0.954 0.000 0.818 94 A CB 0.945 19.618 19.000 -0.545 0.000 1.087 94 A HN 0.822 nan 8.150 nan 0.000 0.504 95 V N -0.443 119.185 119.914 -0.478 0.000 3.084 95 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 95 V C 0.476 176.438 176.094 -0.221 0.000 1.311 95 V CA -0.003 62.028 62.300 -0.449 0.000 1.062 95 V CB 1.274 32.740 31.823 -0.595 0.000 1.113 95 V HN 0.665 nan 8.190 nan 0.000 0.468 96 S N -0.293 115.286 115.700 -0.203 0.000 2.523 96 S HA 0.637 5.107 4.470 -0.000 0.000 0.217 96 S C 0.479 175.037 174.600 -0.071 0.000 0.996 96 S CA 0.483 58.632 58.200 -0.086 0.000 0.921 96 S CB 0.425 63.596 63.200 -0.048 0.000 0.829 96 S HN 1.515 nan 8.310 nan 0.000 0.495 97 G N -0.446 108.296 108.800 -0.096 0.000 2.698 97 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 97 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 97 G C 0.602 175.479 174.900 -0.037 0.000 1.437 97 G CA -0.115 44.955 45.100 -0.050 0.000 0.852 97 G HN 0.046 nan 8.290 nan 0.000 0.499 98 G N 0.066 108.865 108.800 -0.001 0.000 2.469 98 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 98 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 98 G C 2.051 176.965 174.900 0.023 0.000 1.150 98 G CA 2.154 47.266 45.100 0.020 0.000 0.763 98 G HN 1.040 nan 8.290 nan 0.000 0.561 99 S N 0.296 116.009 115.700 0.021 0.000 2.382 99 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 99 S C 2.246 176.879 174.600 0.055 0.000 1.027 99 S CA 1.853 60.077 58.200 0.040 0.000 0.991 99 S CB -0.318 62.906 63.200 0.040 0.000 0.823 99 S HN 0.604 nan 8.310 nan 0.000 0.469 100 E N 0.623 120.819 120.200 -0.006 0.000 2.150 100 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 100 E C 2.379 178.954 176.600 -0.042 0.000 0.985 100 E CA 0.937 57.280 56.400 -0.096 0.000 0.814 100 E CB -0.276 29.111 29.700 -0.521 0.000 0.752 100 E HN 0.648 nan 8.360 nan 0.000 0.466 101 A N 0.937 123.749 122.820 -0.013 0.000 1.873 101 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 101 A C 2.376 180.039 177.584 0.133 0.000 1.186 101 A CA 1.668 53.753 52.037 0.080 0.000 0.616 101 A CB -0.741 18.300 19.000 0.068 0.000 0.823 101 A HN 0.140 nan 8.150 nan 0.000 0.442 102 T N -0.463 114.155 114.554 0.107 0.000 2.777 102 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 102 T C 1.866 176.664 174.700 0.163 0.000 1.040 102 T CA 1.446 63.618 62.100 0.119 0.000 1.141 102 T CB -0.214 68.711 68.868 0.096 0.000 0.868 102 T HN 0.713 nan 8.240 nan 0.000 0.444 103 E N 0.919 121.226 120.200 0.178 0.000 2.085 103 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 103 E C 2.231 178.977 176.600 0.243 0.000 0.994 103 E CA 1.386 57.917 56.400 0.219 0.000 0.801 103 E CB -0.105 29.745 29.700 0.251 0.000 0.743 103 E HN 0.346 nan 8.360 nan 0.000 0.453 104 S N 0.404 116.276 115.700 0.286 0.000 2.382 104 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 104 S C 2.007 176.768 174.600 0.269 0.000 1.027 104 S CA 0.949 59.343 58.200 0.325 0.000 0.991 104 S CB -0.225 63.264 63.200 0.482 0.000 0.823 104 S HN 0.500 nan 8.310 nan 0.000 0.469 105 A N 1.081 124.020 122.820 0.198 0.000 1.902 105 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 105 A C 2.335 179.989 177.584 0.117 0.000 1.181 105 A CA 1.478 53.589 52.037 0.124 0.000 0.623 105 A CB -0.860 18.197 19.000 0.096 0.000 0.818 105 A HN 0.345 nan 8.150 nan 0.000 0.443 106 V N 0.183 120.190 119.914 0.155 0.000 2.358 106 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 106 V C 2.431 178.611 176.094 0.144 0.000 1.047 106 V CA 2.287 64.677 62.300 0.151 0.000 1.035 106 V CB -0.645 31.324 31.823 0.243 0.000 0.658 106 V HN 0.538 nan 8.190 nan 0.000 0.452 107 K N -0.359 120.143 120.400 0.171 0.000 2.097 107 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 107 K C 2.095 178.825 176.600 0.217 0.000 1.049 107 K CA 1.325 57.706 56.287 0.157 0.000 0.933 107 K CB -0.358 32.194 32.500 0.086 0.000 0.717 107 K HN 0.275 nan 8.250 nan 0.000 0.442 108 L N 1.175 122.556 121.223 0.265 0.000 2.056 108 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 108 L C 2.203 179.086 176.870 0.022 0.000 1.078 108 L CA 1.760 56.678 54.840 0.129 0.000 0.749 108 L CB -0.709 41.266 42.059 -0.140 0.000 0.901 108 L HN 0.104 nan 8.230 nan 0.000 0.433 109 A N -0.470 122.359 122.820 0.015 0.000 1.902 109 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 109 A C 2.451 180.060 177.584 0.040 0.000 1.181 109 A CA 1.801 53.823 52.037 -0.025 0.000 0.623 109 A CB -0.519 18.485 19.000 0.007 0.000 0.818 109 A HN 0.498 nan 8.150 nan 0.000 0.443 110 R N -1.048 119.515 120.500 0.105 0.000 2.075 110 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 110 R C 2.542 178.920 176.300 0.131 0.000 1.126 110 R CA 1.521 57.716 56.100 0.157 0.000 0.963 110 R CB -0.287 30.095 30.300 0.136 0.000 0.858 110 R HN 0.770 nan 8.270 nan 0.000 0.435 111 Q N -0.162 119.700 119.800 0.103 0.000 2.170 111 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 111 Q C 1.755 177.772 176.000 0.028 0.000 0.976 111 Q CA 1.401 57.250 55.803 0.076 0.000 0.858 111 Q CB -0.117 28.686 28.738 0.108 0.000 0.907 111 Q HN 0.381 nan 8.270 nan 0.000 0.433 112 Y N 0.446 120.655 120.300 -0.151 0.000 2.114 112 Y HA -0.311 4.238 4.550 -0.000 0.000 0.282 112 Y C 1.615 177.381 175.900 -0.223 0.000 1.165 112 Y CA 2.566 60.515 58.100 -0.251 0.000 1.148 112 Y CB -0.379 37.839 38.460 -0.403 0.000 0.972 112 Y HN 0.331 nan 8.280 nan 0.000 0.504 113 H N -1.865 117.215 119.070 0.017 0.000 2.395 113 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 113 H C 2.286 177.563 175.328 -0.085 0.000 1.070 113 H CA 1.310 57.316 56.048 -0.070 0.000 1.356 113 H CB -0.135 29.658 29.762 0.052 0.000 1.401 113 H HN 0.227 nan 8.280 nan 0.000 0.524 114 V N 1.150 121.101 119.914 0.062 0.000 2.407 114 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 114 V C 2.044 178.116 176.094 -0.036 0.000 1.055 114 V CA 1.654 63.968 62.300 0.024 0.000 1.049 114 V CB -0.225 31.617 31.823 0.032 0.000 0.662 114 V HN 0.485 nan 8.190 nan 0.000 0.455 115 E N 0.419 120.565 120.200 -0.090 0.000 2.150 115 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 115 E C 2.148 178.659 176.600 -0.149 0.000 0.985 115 E CA 0.856 57.182 56.400 -0.124 0.000 0.814 115 E CB -0.223 29.377 29.700 -0.167 0.000 0.752 115 E HN 0.590 nan 8.360 nan 0.000 0.466 116 R N -0.250 120.133 120.500 -0.194 0.000 2.320 116 R HA 0.128 4.468 4.340 -0.000 0.000 0.211 116 R C 0.934 177.185 176.300 -0.082 0.000 0.931 116 R CA 0.493 56.490 56.100 -0.172 0.000 1.071 116 R CB 0.298 30.445 30.300 -0.255 0.000 1.025 116 R HN 0.167 nan 8.270 nan 0.000 0.495 117 G N 1.773 110.541 108.800 -0.055 0.000 2.147 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 117 G C -0.174 174.721 174.900 -0.009 0.000 1.005 117 G CA -0.060 45.024 45.100 -0.028 0.000 0.713 117 G HN 0.458 nan 8.290 nan 0.000 0.515 118 E N -0.405 119.801 120.200 0.010 0.000 3.568 118 E HA 0.225 4.574 4.350 -0.000 0.000 0.213 118 E C -1.916 174.716 176.600 0.052 0.000 1.197 118 E CA -1.710 54.702 56.400 0.020 0.000 1.126 118 E CB 1.244 30.947 29.700 0.005 0.000 1.285 118 E HN 0.195 nan 8.360 nan 0.000 0.418 119 P HA -0.133 nan 4.420 nan 0.000 0.221 119 P C 1.491 178.856 177.300 0.108 0.000 1.145 119 P CA 0.843 63.986 63.100 0.071 0.000 0.795 119 P CB 0.240 31.963 31.700 0.039 0.000 0.775 120 G N -0.339 108.516 108.800 0.092 0.000 2.509 120 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 120 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 120 G C 0.815 175.824 174.900 0.180 0.000 1.124 120 G CA -0.071 45.122 45.100 0.155 0.000 0.776 120 G HN 0.263 nan 8.290 nan 0.000 0.547 121 R N 0.591 121.114 120.500 0.038 0.000 2.612 121 R HA 0.270 4.610 4.340 -0.000 0.000 0.273 121 R C 0.292 176.610 176.300 0.030 0.000 1.376 121 R CA -0.276 55.753 56.100 -0.118 0.000 1.171 121 R CB -0.153 29.894 30.300 -0.420 0.000 1.151 121 R HN 0.537 nan 8.270 nan 0.000 0.560 122 F N -0.872 119.043 119.950 -0.059 0.000 2.789 122 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 122 F C -0.008 175.704 175.800 -0.146 0.000 1.079 122 F CA -0.816 57.148 58.000 -0.059 0.000 1.205 122 F CB 0.269 39.243 39.000 -0.042 0.000 1.046 122 F HN -0.137 nan 8.300 nan 0.000 0.586 123 K N 2.161 122.012 120.400 -0.915 0.000 2.350 123 K HA 0.460 4.780 4.320 -0.000 0.000 0.279 123 K C -0.800 175.523 176.600 -0.461 0.000 1.027 123 K CA -0.405 55.452 56.287 -0.717 0.000 0.969 123 K CB 2.112 34.193 32.500 -0.698 0.000 0.954 123 K HN -0.000 nan 8.250 nan 0.000 0.474 124 V N 5.372 124.932 119.914 -0.590 0.000 2.350 124 V HA 0.257 4.377 4.120 -0.000 0.000 0.285 124 V C -0.057 175.902 176.094 -0.226 0.000 1.014 124 V CA -0.743 61.283 62.300 -0.455 0.000 0.831 124 V CB 0.891 32.246 31.823 -0.780 0.000 1.000 124 V HN 0.624 nan 8.190 nan 0.000 0.433 125 I N 5.396 125.964 120.570 -0.004 0.000 2.441 125 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 125 I C 0.847 177.103 176.117 0.232 0.000 1.049 125 I CA 0.385 61.785 61.300 0.168 0.000 1.381 125 I CB 1.311 39.482 38.000 0.285 0.000 1.409 125 I HN 0.738 nan 8.210 nan 0.000 0.523 126 T N 3.573 118.272 114.554 0.241 0.000 2.888 126 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 126 T C -0.471 174.363 174.700 0.223 0.000 1.063 126 T CA -1.072 61.131 62.100 0.172 0.000 1.010 126 T CB 2.174 71.171 68.868 0.215 0.000 1.214 126 T HN 0.572 nan 8.240 nan 0.000 0.533 127 R N 0.687 121.287 120.500 0.168 0.000 2.494 127 R HA 0.620 4.959 4.340 -0.000 0.000 0.305 127 R C -0.914 175.458 176.300 0.119 0.000 0.959 127 R CA -0.732 55.484 56.100 0.193 0.000 0.864 127 R CB 1.602 32.054 30.300 0.252 0.000 1.159 127 R HN 0.623 nan 8.270 nan 0.000 0.446 128 V N 6.221 126.198 119.914 0.105 0.000 2.673 128 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 128 V C -1.468 174.655 176.094 0.048 0.000 1.046 128 V CA -0.565 61.776 62.300 0.067 0.000 1.126 128 V CB 1.195 33.054 31.823 0.059 0.000 0.934 128 V HN 0.832 nan 8.190 nan 0.000 0.487 129 P HA 0.186 nan 4.420 nan 0.000 0.266 129 P C 0.274 177.575 177.300 0.001 0.000 1.561 129 P CA -0.174 62.929 63.100 0.005 0.000 1.089 129 P CB 0.607 32.290 31.700 -0.028 0.000 1.534 157 P HA -0.176 nan 4.420 nan 0.000 0.216 157 P C 0.458 177.912 177.300 0.257 0.000 1.150 157 P CA 1.289 64.520 63.100 0.218 0.000 0.837 157 P CB 0.406 32.184 31.700 0.129 0.000 0.786 158 E N -0.181 120.149 120.200 0.218 0.000 2.265 158 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 158 E C 1.928 178.656 176.600 0.212 0.000 0.996 158 E CA 1.216 57.732 56.400 0.194 0.000 0.832 158 E CB -0.886 28.925 29.700 0.185 0.000 0.756 158 E HN 0.218 nan 8.360 nan 0.000 0.491 159 A N -0.116 122.893 122.820 0.315 0.000 2.206 159 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 159 A C -0.002 177.430 177.584 -0.253 0.000 1.158 159 A CA 0.203 52.350 52.037 0.184 0.000 0.761 159 A CB -0.236 18.978 19.000 0.358 0.000 0.801 159 A HN 0.300 nan 8.150 nan 0.000 0.473 160 W N 1.022 122.375 121.300 0.088 0.000 2.148 160 W HA 0.337 4.997 4.660 -0.000 0.000 0.288 160 W C -2.565 173.986 176.519 0.053 0.000 0.920 160 W CA -2.604 54.780 57.345 0.065 0.000 1.904 160 W CB 0.418 29.919 29.460 0.070 0.000 2.083 160 W HN 0.064 nan 8.180 nan 0.000 0.398 161 P HA 0.087 nan 4.420 nan 0.000 0.269 161 P C -0.157 177.230 177.300 0.146 0.000 1.209 161 P CA 0.229 63.392 63.100 0.105 0.000 0.776 161 P CB 1.290 33.006 31.700 0.027 0.000 0.876 162 K N 2.076 122.552 120.400 0.127 0.000 2.292 162 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 162 K C -0.318 176.352 176.600 0.116 0.000 0.940 162 K CA -1.055 55.315 56.287 0.138 0.000 0.811 162 K CB 1.824 34.395 32.500 0.119 0.000 1.120 162 K HN 0.376 nan 8.250 nan 0.000 0.428 163 L N 4.186 125.501 121.223 0.154 0.000 2.334 163 L HA 0.425 4.765 4.340 -0.000 0.000 0.277 163 L C -2.478 174.464 176.870 0.119 0.000 1.075 163 L CA -1.697 53.219 54.840 0.127 0.000 0.804 163 L CB 0.928 43.100 42.059 0.188 0.000 1.174 163 L HN 0.360 nan 8.230 nan 0.000 0.438 164 P HA 0.069 nan 4.420 nan 0.000 0.268 164 P C -1.397 175.959 177.300 0.093 0.000 1.208 164 P CA -0.275 62.870 63.100 0.075 0.000 0.777 164 P CB 0.224 31.955 31.700 0.053 0.000 0.875 165 K N 2.812 123.256 120.400 0.073 0.000 2.380 165 K HA 0.230 4.549 4.320 -0.000 0.000 0.267 165 K C -2.381 174.253 176.600 0.057 0.000 0.990 165 K CA -1.327 54.999 56.287 0.065 0.000 0.946 165 K CB -0.920 31.607 32.500 0.045 0.000 0.937 165 K HN 0.240 nan 8.250 nan 0.000 0.491 166 P HA -0.021 nan 4.420 nan 0.000 0.269 166 P C -1.106 176.193 177.300 -0.002 0.000 1.215 166 P CA 0.090 63.168 63.100 -0.037 0.000 0.780 166 P CB 0.424 31.992 31.700 -0.220 0.000 0.898 167 D N 2.261 122.670 120.400 0.016 0.000 2.420 167 D HA 0.232 4.872 4.640 -0.000 0.000 0.255 167 D C -2.010 174.308 176.300 0.030 0.000 1.185 167 D CA -2.327 51.691 54.000 0.029 0.000 0.904 167 D CB 0.861 41.686 40.800 0.041 0.000 1.102 167 D HN 0.006 nan 8.370 nan 0.000 0.534 168 P HA -0.069 nan 4.420 nan 0.000 0.221 168 P C 1.030 178.355 177.300 0.041 0.000 1.145 168 P CA 0.858 63.981 63.100 0.038 0.000 0.795 168 P CB 0.370 32.093 31.700 0.038 0.000 0.775 169 A N -0.731 122.110 122.820 0.035 0.000 1.969 169 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 169 A C 1.453 179.058 177.584 0.034 0.000 1.169 169 A CA 0.896 52.952 52.037 0.031 0.000 0.635 169 A CB -0.619 18.397 19.000 0.026 0.000 0.810 169 A HN 0.141 nan 8.150 nan 0.000 0.445 170 R N 0.059 120.583 120.500 0.040 0.000 2.583 170 R HA 0.183 4.523 4.340 -0.000 0.000 0.268 170 R C 0.125 176.457 176.300 0.054 0.000 1.101 170 R CA -0.720 55.405 56.100 0.042 0.000 1.180 170 R CB 0.210 30.536 30.300 0.042 0.000 1.128 170 R HN 0.424 nan 8.270 nan 0.000 0.568 171 N N 0.437 119.165 118.700 0.046 0.000 2.492 171 N HA -0.063 4.677 4.740 -0.000 0.000 0.262 171 N C 0.912 176.470 175.510 0.081 0.000 1.202 171 N CA 0.372 53.454 53.050 0.053 0.000 0.926 171 N CB 1.378 39.884 38.487 0.031 0.000 1.078 171 N HN 0.696 nan 8.380 nan 0.000 0.454 172 G N 3.196 112.065 108.800 0.116 0.000 2.491 172 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 172 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 172 G C 1.371 176.326 174.900 0.091 0.000 1.180 172 G CA 1.263 46.475 45.100 0.186 0.000 0.774 172 G HN 0.749 nan 8.290 nan 0.000 0.562 173 A N 0.440 123.275 122.820 0.025 0.000 1.898 173 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 173 A C 2.175 179.705 177.584 -0.091 0.000 1.181 173 A CA 1.989 53.988 52.037 -0.063 0.000 0.620 173 A CB -0.511 18.469 19.000 -0.034 0.000 0.819 173 A HN 0.488 nan 8.150 nan 0.000 0.442 174 E N -0.252 119.925 120.200 -0.038 0.000 2.058 174 E HA -0.301 4.048 4.350 -0.000 0.000 0.194 174 E C 1.669 178.240 176.600 -0.050 0.000 0.997 174 E CA 1.687 58.064 56.400 -0.039 0.000 0.801 174 E CB -0.225 29.470 29.700 -0.008 0.000 0.746 174 E HN 0.531 nan 8.360 nan 0.000 0.450 175 D N -0.290 120.106 120.400 -0.006 0.000 2.117 175 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 175 D C 1.776 178.017 176.300 -0.097 0.000 0.987 175 D CA 1.637 55.659 54.000 0.036 0.000 0.829 175 D CB -0.196 40.718 40.800 0.189 0.000 0.961 175 D HN 0.276 nan 8.370 nan 0.000 0.460 176 A N 0.145 122.744 122.820 -0.367 0.000 2.015 176 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 176 A C 2.030 179.335 177.584 -0.464 0.000 1.163 176 A CA 1.534 53.100 52.037 -0.785 0.000 0.646 176 A CB -0.604 17.713 19.000 -1.139 0.000 0.806 176 A HN 0.194 nan 8.150 nan 0.000 0.448 177 E N 0.526 120.550 120.200 -0.293 0.000 2.273 177 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 177 E C 1.819 178.300 176.600 -0.199 0.000 1.002 177 E CA 1.208 57.476 56.400 -0.219 0.000 0.828 177 E CB -0.819 28.795 29.700 -0.144 0.000 0.747 177 E HN 0.458 nan 8.360 nan 0.000 0.491 178 G N 0.325 109.015 108.800 -0.184 0.000 2.479 178 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 178 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 178 G C 1.423 176.214 174.900 -0.182 0.000 1.115 178 G CA 0.857 45.872 45.100 -0.141 0.000 0.757 178 G HN 0.383 nan 8.290 nan 0.000 0.560 179 L N 0.466 121.517 121.223 -0.287 0.000 2.093 179 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 179 L C 2.667 179.373 176.870 -0.274 0.000 1.085 179 L CA 1.932 56.555 54.840 -0.361 0.000 0.755 179 L CB -0.484 41.201 42.059 -0.624 0.000 0.904 179 L HN 0.243 nan 8.230 nan 0.000 0.435 180 R N -0.429 119.927 120.500 -0.239 0.000 2.075 180 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 180 R C 2.213 178.433 176.300 -0.134 0.000 1.126 180 R CA 1.387 57.379 56.100 -0.179 0.000 0.963 180 R CB -0.460 29.744 30.300 -0.159 0.000 0.858 180 R HN 0.448 nan 8.270 nan 0.000 0.435 181 A N 0.891 123.639 122.820 -0.121 0.000 1.902 181 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 181 A C 2.022 179.558 177.584 -0.081 0.000 1.181 181 A CA 1.411 53.395 52.037 -0.088 0.000 0.623 181 A CB -0.672 18.283 19.000 -0.075 0.000 0.818 181 A HN 0.396 nan 8.150 nan 0.000 0.443 182 L N -0.337 120.830 121.223 -0.094 0.000 2.056 182 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 182 L C 2.256 179.076 176.870 -0.083 0.000 1.078 182 L CA 1.565 56.359 54.840 -0.077 0.000 0.749 182 L CB -0.559 41.453 42.059 -0.078 0.000 0.901 182 L HN 0.398 nan 8.230 nan 0.000 0.433 183 L N -0.647 120.511 121.223 -0.108 0.000 2.046 183 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 183 L C 2.512 179.330 176.870 -0.087 0.000 1.077 183 L CA 1.624 56.401 54.840 -0.106 0.000 0.747 183 L CB -0.528 41.457 42.059 -0.123 0.000 0.896 183 L HN 0.356 nan 8.230 nan 0.000 0.432 184 E N -0.480 119.673 120.200 -0.079 0.000 2.110 184 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 184 E C 2.232 178.801 176.600 -0.052 0.000 0.988 184 E CA 0.851 57.213 56.400 -0.063 0.000 0.804 184 E CB -0.102 29.562 29.700 -0.059 0.000 0.745 184 E HN 0.345 nan 8.360 nan 0.000 0.458 185 R N 0.897 121.366 120.500 -0.051 0.000 2.090 185 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 185 R C 1.845 178.121 176.300 -0.039 0.000 1.110 185 R CA 1.103 57.180 56.100 -0.038 0.000 0.973 185 R CB 0.222 30.502 30.300 -0.033 0.000 0.869 185 R HN 0.033 nan 8.270 nan 0.000 0.440 186 E N -0.402 119.766 120.200 -0.054 0.000 2.230 186 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 186 E C 0.349 176.905 176.600 -0.073 0.000 0.987 186 E CA 0.975 57.336 56.400 -0.065 0.000 0.841 186 E CB 0.380 30.025 29.700 -0.091 0.000 0.783 186 E HN 0.520 nan 8.360 nan 0.000 0.481 187 G N 2.817 111.573 108.800 -0.073 0.000 3.055 187 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.654 187 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.654 187 G C -1.660 173.182 174.900 -0.096 0.000 1.134 187 G CA -0.121 44.937 45.100 -0.070 0.000 1.049 187 G HN -0.060 nan 8.290 nan 0.000 0.458 188 P HA -0.205 nan 4.420 nan 0.000 0.218 188 P C 1.527 178.751 177.300 -0.126 0.000 1.146 188 P CA 1.838 64.874 63.100 -0.107 0.000 0.820 188 P CB 0.192 31.840 31.700 -0.086 0.000 0.778 189 E N 0.556 120.694 120.200 -0.104 0.000 2.516 189 E HA -0.074 4.275 4.350 -0.000 0.000 0.199 189 E C 1.000 177.527 176.600 -0.121 0.000 1.069 189 E CA 1.261 57.599 56.400 -0.104 0.000 0.876 189 E CB -1.273 28.389 29.700 -0.063 0.000 0.843 189 E HN 0.359 nan 8.360 nan 0.000 0.530 190 T N -2.472 111.986 114.554 -0.160 0.000 3.040 190 T HA 0.323 4.673 4.350 -0.000 0.000 0.266 190 T C 0.454 174.907 174.700 -0.411 0.000 1.005 190 T CA -0.377 61.584 62.100 -0.232 0.000 0.906 190 T CB 0.262 69.004 68.868 -0.211 0.000 1.082 190 T HN -0.051 nan 8.240 nan 0.000 0.531 191 V N 1.668 121.398 119.914 -0.307 0.000 2.435 191 V HA 0.771 4.891 4.120 -0.000 0.000 0.290 191 V C 1.159 177.100 176.094 -0.255 0.000 1.030 191 V CA -0.339 61.787 62.300 -0.291 0.000 0.881 191 V CB 1.182 32.889 31.823 -0.193 0.000 0.983 191 V HN 0.425 nan 8.190 nan 0.000 0.445 192 A N 3.620 126.343 122.820 -0.162 0.000 2.014 192 A HA 0.827 5.147 4.320 -0.000 0.000 0.210 192 A C 0.891 178.610 177.584 0.225 0.000 1.188 192 A CA 0.885 52.971 52.037 0.082 0.000 0.731 192 A CB 0.211 19.330 19.000 0.198 0.000 0.858 192 A HN 1.309 nan 8.150 nan 0.000 0.464 193 A N -1.918 120.947 122.820 0.074 0.000 2.586 193 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 193 A C -1.866 175.817 177.584 0.166 0.000 1.086 193 A CA -0.400 51.713 52.037 0.127 0.000 0.665 193 A CB 0.319 19.378 19.000 0.098 0.000 1.279 193 A HN 0.935 nan 8.150 nan 0.000 0.423 194 F N 0.905 120.904 119.950 0.080 0.000 2.507 194 F HA 0.762 5.289 4.527 -0.000 0.000 0.328 194 F C -0.594 175.336 175.800 0.217 0.000 1.136 194 F CA -0.847 57.216 58.000 0.104 0.000 0.930 194 F CB 1.736 40.772 39.000 0.059 0.000 1.166 194 F HN 0.700 nan 8.300 nan 0.000 0.436 195 M N 6.274 125.621 119.600 -0.422 0.000 2.383 195 M HA 0.856 5.336 4.480 -0.000 0.000 0.325 195 M C -1.754 174.212 176.300 -0.558 0.000 1.092 195 M CA -0.298 54.802 55.300 -0.334 0.000 0.961 195 M CB 1.656 34.210 32.600 -0.076 0.000 1.672 195 M HN 0.829 nan 8.290 nan 0.000 0.438 196 A N 3.506 126.114 122.820 -0.354 0.000 2.604 196 A HA 0.542 4.862 4.320 -0.000 0.000 0.295 196 A C -1.649 175.884 177.584 -0.085 0.000 1.067 196 A CA -0.791 51.123 52.037 -0.204 0.000 0.683 196 A CB 1.518 20.431 19.000 -0.144 0.000 1.281 196 A HN 0.812 nan 8.150 nan 0.000 0.407 197 E N 1.950 122.130 120.200 -0.035 0.000 2.194 197 E HA 0.260 4.610 4.350 -0.000 0.000 0.284 197 E C -1.783 174.792 176.600 -0.042 0.000 1.035 197 E CA -1.662 54.713 56.400 -0.042 0.000 0.836 197 E CB 1.237 30.928 29.700 -0.014 0.000 1.070 197 E HN 0.338 nan 8.360 nan 0.000 0.401 198 P HA -0.175 nan 4.420 nan 0.000 0.216 198 P C -0.113 177.174 177.300 -0.022 0.000 1.157 198 P CA 1.033 63.925 63.100 -0.347 0.000 0.880 198 P CB 0.302 31.798 31.700 -0.339 0.000 0.791 199 V N -0.261 119.688 119.914 0.058 0.000 2.487 199 V HA 0.162 4.281 4.120 -0.000 0.000 0.298 199 V C 0.138 176.262 176.094 0.049 0.000 1.028 199 V CA -0.976 61.395 62.300 0.118 0.000 0.860 199 V CB 2.102 34.014 31.823 0.148 0.000 0.991 199 V HN -0.277 nan 8.190 nan 0.000 0.427 200 V N 4.504 124.441 119.914 0.039 0.000 2.843 200 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 200 V C 1.203 177.284 176.094 -0.021 0.000 1.065 200 V CA 0.933 63.237 62.300 0.007 0.000 1.116 200 V CB 0.988 32.814 31.823 0.005 0.000 0.968 200 V HN 1.006 nan 8.190 nan 0.000 0.487 201 G N 2.249 111.018 108.800 -0.051 0.000 3.137 201 G HA2 0.391 4.351 3.960 -0.000 0.000 0.163 201 G HA3 0.391 4.351 3.960 -0.000 0.000 0.163 201 G C 1.309 176.110 174.900 -0.165 0.000 1.602 201 G CA 0.236 45.269 45.100 -0.112 0.000 1.067 201 G HN 0.917 nan 8.290 nan 0.000 0.568 202 A N -0.077 122.594 122.820 -0.250 0.000 1.940 202 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 202 A C 2.665 180.163 177.584 -0.144 0.000 1.176 202 A CA 3.047 54.934 52.037 -0.251 0.000 0.631 202 A CB -1.063 17.810 19.000 -0.212 0.000 0.814 202 A HN 1.161 nan 8.150 nan 0.000 0.446 203 S N -1.286 114.346 115.700 -0.114 0.000 2.420 203 S HA -0.140 4.330 4.470 -0.000 0.000 0.237 203 S C 0.622 175.080 174.600 -0.238 0.000 1.023 203 S CA 1.445 59.567 58.200 -0.130 0.000 0.991 203 S CB -0.110 63.044 63.200 -0.076 0.000 0.792 203 S HN 0.512 nan 8.310 nan 0.000 0.488 204 D N 0.593 120.878 120.400 -0.191 0.000 2.826 204 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 204 D C -0.440 175.878 176.300 0.030 0.000 1.329 204 D CA 0.018 53.908 54.000 -0.185 0.000 0.854 204 D CB 0.482 41.233 40.800 -0.081 0.000 1.494 204 D HN 0.437 nan 8.370 nan 0.000 0.540 205 A N 1.939 124.817 122.820 0.096 0.000 2.440 205 A HA 0.277 4.597 4.320 -0.000 0.000 0.298 205 A C 1.616 179.235 177.584 0.057 0.000 0.963 205 A CA 1.260 53.339 52.037 0.070 0.000 1.152 205 A CB -0.846 18.224 19.000 0.116 0.000 0.779 205 A HN 1.603 nan 8.150 nan 0.000 0.422 206 A N 1.213 124.041 122.820 0.013 0.000 2.826 206 A HA -0.156 4.163 4.320 -0.000 0.000 0.274 206 A C 0.447 178.062 177.584 0.052 0.000 1.443 206 A CA 1.040 53.094 52.037 0.028 0.000 0.833 206 A CB -2.332 16.682 19.000 0.023 0.000 1.023 206 A HN 2.203 nan 8.150 nan 0.000 0.600 207 L N -0.166 121.090 121.223 0.054 0.000 2.462 207 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 207 L C 0.415 177.325 176.870 0.066 0.000 1.166 207 L CA 0.948 55.822 54.840 0.057 0.000 0.880 207 L CB 0.583 42.671 42.059 0.048 0.000 1.142 207 L HN 1.160 nan 8.230 nan 0.000 0.473 208 A N 6.494 129.366 122.820 0.086 0.000 2.356 208 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 208 A C -2.664 174.991 177.584 0.119 0.000 1.075 208 A CA -1.509 50.626 52.037 0.163 0.000 0.746 208 A CB 0.837 19.990 19.000 0.256 0.000 1.221 208 A HN 0.634 nan 8.150 nan 0.000 0.443 209 P HA 0.375 nan 4.420 nan 0.000 0.271 209 P C 0.150 177.570 177.300 0.200 0.000 1.233 209 P CA 0.019 63.008 63.100 -0.185 0.000 0.789 209 P CB 0.667 31.741 31.700 -1.042 0.000 0.951 210 A N 2.951 125.867 122.820 0.160 0.000 2.313 210 A HA 0.450 4.770 4.320 -0.000 0.000 0.261 210 A C -2.071 175.744 177.584 0.385 0.000 1.090 210 A CA -1.264 50.903 52.037 0.216 0.000 0.807 210 A CB -1.183 17.900 19.000 0.139 0.000 1.055 210 A HN 0.439 nan 8.150 nan 0.000 0.492 211 P HA 0.216 nan 4.420 nan 0.000 0.269 211 P C 0.817 178.308 177.300 0.317 0.000 1.215 211 P CA 1.430 64.684 63.100 0.255 0.000 0.780 211 P CB 0.786 32.514 31.700 0.047 0.000 0.898 212 G N 1.247 110.294 108.800 0.411 0.000 2.241 212 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.244 212 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.244 212 G C 0.805 175.825 174.900 0.200 0.000 0.998 212 G CA 0.403 45.658 45.100 0.259 0.000 0.621 212 G HN 0.539 nan 8.290 nan 0.000 0.519 213 Y N 0.686 121.025 120.300 0.065 0.000 2.070 213 Y HA -0.050 4.499 4.550 -0.000 0.000 0.280 213 Y C 2.701 178.341 175.900 -0.434 0.000 1.148 213 Y CA 2.729 60.665 58.100 -0.273 0.000 1.125 213 Y CB -0.259 37.905 38.460 -0.492 0.000 0.975 213 Y HN 0.296 nan 8.280 nan 0.000 0.492 214 Y N 0.326 120.600 120.300 -0.043 0.000 2.439 214 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 214 Y C 2.134 178.022 175.900 -0.018 0.000 1.130 214 Y CA 1.219 59.264 58.100 -0.091 0.000 1.254 214 Y CB -0.465 37.884 38.460 -0.184 0.000 1.000 214 Y HN 0.223 nan 8.280 nan 0.000 0.554 215 E N -0.182 120.120 120.200 0.171 0.000 2.072 215 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 215 E C 2.201 178.798 176.600 -0.006 0.000 0.985 215 E CA 1.062 57.536 56.400 0.124 0.000 0.801 215 E CB -0.102 29.685 29.700 0.144 0.000 0.750 215 E HN 0.120 nan 8.360 nan 0.000 0.452 216 R N 0.515 120.959 120.500 -0.093 0.000 2.075 216 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 216 R C 1.931 178.068 176.300 -0.272 0.000 1.126 216 R CA 1.024 57.016 56.100 -0.180 0.000 0.963 216 R CB -0.745 29.414 30.300 -0.235 0.000 0.858 216 R HN 0.086 nan 8.270 nan 0.000 0.435 217 V N 1.131 120.819 119.914 -0.377 0.000 2.287 217 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 217 V C 2.478 178.311 176.094 -0.436 0.000 1.053 217 V CA 2.221 64.220 62.300 -0.502 0.000 1.027 217 V CB -0.622 30.877 31.823 -0.540 0.000 0.646 217 V HN 0.310 nan 8.190 nan 0.000 0.447 218 R N 0.872 121.211 120.500 -0.269 0.000 2.083 218 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 218 R C 1.917 178.169 176.300 -0.080 0.000 1.137 218 R CA 2.195 58.231 56.100 -0.107 0.000 0.951 218 R CB -0.896 29.452 30.300 0.080 0.000 0.851 218 R HN 0.545 nan 8.270 nan 0.000 0.434 219 D N -0.113 120.237 120.400 -0.083 0.000 2.117 219 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 219 D C 2.005 178.245 176.300 -0.099 0.000 0.982 219 D CA 1.519 55.478 54.000 -0.068 0.000 0.828 219 D CB -0.146 40.618 40.800 -0.061 0.000 0.967 219 D HN 0.329 nan 8.370 nan 0.000 0.464 220 I N 0.614 121.086 120.570 -0.164 0.000 2.226 220 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 220 I C 2.454 178.479 176.117 -0.154 0.000 1.100 220 I CA 0.682 61.873 61.300 -0.181 0.000 1.374 220 I CB -0.165 37.672 38.000 -0.271 0.000 1.057 220 I HN 0.065 nan 8.210 nan 0.000 0.413 221 C N 0.587 119.787 119.300 -0.166 0.000 2.446 221 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 221 C C 2.461 177.439 174.990 -0.020 0.000 1.275 221 C CA 0.637 59.604 59.018 -0.086 0.000 1.727 221 C CB -0.989 26.715 27.740 -0.060 0.000 2.010 221 C HN 0.524 nan 8.230 nan 0.000 0.486 222 D N 0.791 121.183 120.400 -0.013 0.000 2.104 222 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 222 D C 2.052 178.354 176.300 0.003 0.000 0.994 222 D CA 1.290 55.299 54.000 0.014 0.000 0.830 222 D CB -0.556 40.254 40.800 0.017 0.000 0.959 222 D HN 0.615 nan 8.370 nan 0.000 0.452 223 E N 0.442 120.628 120.200 -0.023 0.000 2.153 223 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 223 E C 1.932 178.515 176.600 -0.028 0.000 0.988 223 E CA 0.945 57.329 56.400 -0.027 0.000 0.811 223 E CB -0.006 29.667 29.700 -0.046 0.000 0.746 223 E HN 0.192 nan 8.360 nan 0.000 0.466 224 A N 0.264 123.061 122.820 -0.038 0.000 2.123 224 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 224 A C 1.814 179.392 177.584 -0.009 0.000 1.152 224 A CA 0.840 52.853 52.037 -0.040 0.000 0.728 224 A CB -0.266 18.695 19.000 -0.066 0.000 0.814 224 A HN 0.325 nan 8.150 nan 0.000 0.464 225 G N -0.195 108.620 108.800 0.026 0.000 2.160 225 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.244 225 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.244 225 G C 0.194 175.186 174.900 0.153 0.000 1.022 225 G CA 0.435 45.587 45.100 0.087 0.000 0.741 225 G HN 1.362 nan 8.290 nan 0.000 0.508 226 I N -2.170 118.465 120.570 0.109 0.000 2.676 226 I HA 0.748 4.918 4.170 -0.000 0.000 0.309 226 I C 0.425 176.635 176.117 0.156 0.000 0.990 226 I CA -1.799 59.597 61.300 0.160 0.000 1.168 226 I CB 1.109 39.155 38.000 0.076 0.000 1.343 226 I HN -0.146 nan 8.210 nan 0.000 0.482 227 I N 4.137 124.803 120.570 0.161 0.000 2.416 227 I HA 0.143 4.313 4.170 -0.000 0.000 0.288 227 I C -0.362 175.880 176.117 0.209 0.000 1.051 227 I CA 0.083 61.421 61.300 0.063 0.000 1.375 227 I CB 0.612 38.568 38.000 -0.073 0.000 1.407 227 I HN 0.492 nan 8.210 nan 0.000 0.516 228 F N 8.670 128.640 119.950 0.034 0.000 2.404 228 F HA 0.478 5.005 4.527 -0.000 0.000 0.358 228 F C -0.149 175.671 175.800 0.033 0.000 1.120 228 F CA -1.468 56.589 58.000 0.094 0.000 1.144 228 F CB 0.376 39.448 39.000 0.120 0.000 1.133 228 F HN 0.223 nan 8.300 nan 0.000 0.495 229 I N 6.282 126.899 120.570 0.079 0.000 2.339 229 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 229 I C -0.224 175.692 176.117 -0.335 0.000 0.994 229 I CA -0.832 60.370 61.300 -0.163 0.000 1.191 229 I CB 1.464 39.435 38.000 -0.048 0.000 1.343 229 I HN 0.717 nan 8.210 nan 0.000 0.458 230 A N 4.797 127.352 122.820 -0.442 0.000 2.253 230 A HA 0.304 4.624 4.320 -0.000 0.000 0.316 230 A C -0.446 177.018 177.584 -0.200 0.000 1.327 230 A CA -0.483 51.314 52.037 -0.400 0.000 0.917 230 A CB 0.368 19.067 19.000 -0.500 0.000 1.162 230 A HN 0.672 nan 8.150 nan 0.000 0.535 231 D N 2.761 123.078 120.400 -0.140 0.000 2.422 231 D HA 0.117 4.757 4.640 -0.000 0.000 0.227 231 D C 0.189 176.452 176.300 -0.061 0.000 1.190 231 D CA 0.145 54.105 54.000 -0.068 0.000 0.905 231 D CB 0.546 41.322 40.800 -0.040 0.000 1.034 231 D HN 0.546 nan 8.370 nan 0.000 0.507 232 E N 2.907 123.079 120.200 -0.046 0.000 2.496 232 E HA 0.046 4.396 4.350 -0.000 0.000 0.200 232 E C 1.637 178.242 176.600 0.008 0.000 1.016 232 E CA -0.118 56.264 56.400 -0.030 0.000 0.962 232 E CB 0.977 30.650 29.700 -0.046 0.000 1.071 232 E HN 0.327 nan 8.360 nan 0.000 0.457 233 V N 0.927 120.852 119.914 0.019 0.000 2.380 233 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 233 V C 2.210 178.330 176.094 0.043 0.000 1.063 233 V CA 1.960 64.284 62.300 0.040 0.000 1.055 233 V CB -0.285 31.563 31.823 0.042 0.000 0.657 233 V HN 0.352 nan 8.190 nan 0.000 0.455 234 M N -0.321 119.298 119.600 0.033 0.000 2.657 234 M HA -0.020 4.460 4.480 -0.000 0.000 0.262 234 M C 2.158 178.475 176.300 0.029 0.000 1.213 234 M CA 1.291 56.612 55.300 0.037 0.000 1.182 234 M CB 0.233 32.849 32.600 0.025 0.000 1.303 234 M HN 0.429 nan 8.290 nan 0.000 0.501 235 S N -0.038 115.673 115.700 0.018 0.000 2.522 235 S HA 0.179 4.648 4.470 -0.000 0.000 0.227 235 S C 1.091 175.705 174.600 0.024 0.000 0.986 235 S CA 0.156 58.369 58.200 0.021 0.000 0.929 235 S CB -0.761 62.448 63.200 0.015 0.000 0.769 235 S HN 0.467 nan 8.310 nan 0.000 0.529 236 G N 0.316 109.131 108.800 0.024 0.000 2.543 236 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 236 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 236 G C 0.246 175.189 174.900 0.071 0.000 1.310 236 G CA -0.666 44.452 45.100 0.031 0.000 1.025 236 G HN 0.262 nan 8.290 nan 0.000 0.502 237 M N -0.939 118.731 119.600 0.117 0.000 2.461 237 M HA -0.206 4.274 4.480 -0.000 0.000 0.203 237 M C 1.426 177.857 176.300 0.218 0.000 0.428 237 M CA 1.254 56.693 55.300 0.232 0.000 0.509 237 M CB -2.314 30.378 32.600 0.153 0.000 1.851 237 M HN 2.257 nan 8.290 nan 0.000 0.834 238 G N -0.933 107.968 108.800 0.169 0.000 2.217 238 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.246 238 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.246 238 G C 0.710 175.653 174.900 0.071 0.000 0.990 238 G CA 1.026 46.206 45.100 0.133 0.000 0.627 238 G HN 0.554 nan 8.290 nan 0.000 0.522 239 R N 0.499 121.036 120.500 0.061 0.000 2.119 239 R HA -0.050 4.289 4.340 -0.000 0.000 0.246 239 R C 1.955 178.274 176.300 0.032 0.000 1.146 239 R CA 2.697 58.822 56.100 0.042 0.000 0.962 239 R CB -0.906 29.418 30.300 0.040 0.000 0.863 239 R HN 0.602 nan 8.270 nan 0.000 0.442 240 C N -0.206 119.113 119.300 0.031 0.000 2.492 240 C HA 0.481 4.941 4.460 -0.000 0.000 0.317 240 C C 0.954 175.949 174.990 0.008 0.000 1.347 240 C CA -0.094 58.939 59.018 0.025 0.000 1.759 240 C CB -0.730 27.036 27.740 0.043 0.000 2.127 240 C HN 0.783 nan 8.230 nan 0.000 0.579 241 G N 1.354 110.161 108.800 0.010 0.000 2.160 241 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.251 241 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.251 241 G C 0.016 174.907 174.900 -0.016 0.000 1.008 241 G CA 0.666 45.766 45.100 -0.001 0.000 0.724 241 G HN 0.746 nan 8.290 nan 0.000 0.514 242 S N -1.340 114.351 115.700 -0.016 0.000 2.537 242 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 242 S C -1.583 172.967 174.600 -0.084 0.000 1.148 242 S CA -0.262 57.904 58.200 -0.056 0.000 0.868 242 S CB 1.632 64.801 63.200 -0.052 0.000 1.115 242 S HN -0.124 nan 8.310 nan 0.000 0.461 243 P HA 0.033 nan 4.420 nan 0.000 0.216 243 P C -0.429 176.752 177.300 -0.199 0.000 1.153 243 P CA 1.238 64.091 63.100 -0.412 0.000 0.858 243 P CB 0.147 31.323 31.700 -0.873 0.000 0.789 244 L N -2.544 118.577 121.223 -0.169 0.000 2.410 244 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 244 L C 1.142 177.984 176.870 -0.047 0.000 0.983 244 L CA -0.875 53.903 54.840 -0.104 0.000 0.822 244 L CB 1.959 43.931 42.059 -0.145 0.000 1.285 244 L HN -0.200 nan 8.230 nan 0.000 0.409 245 A N 2.682 125.501 122.820 -0.002 0.000 1.940 245 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 245 A C 1.841 179.542 177.584 0.194 0.000 1.176 245 A CA 1.466 53.555 52.037 0.087 0.000 0.631 245 A CB -0.311 18.755 19.000 0.110 0.000 0.814 245 A HN 0.702 nan 8.150 nan 0.000 0.446 246 L N 0.134 121.386 121.223 0.049 0.000 2.127 246 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 246 L C 2.370 179.375 176.870 0.224 0.000 1.089 246 L CA 2.364 57.223 54.840 0.032 0.000 0.757 246 L CB -0.587 41.358 42.059 -0.190 0.000 0.899 246 L HN 0.288 nan 8.230 nan 0.000 0.434 247 S N -0.599 115.161 115.700 0.100 0.000 2.442 247 S HA -0.148 4.321 4.470 -0.000 0.000 0.236 247 S C 1.874 176.537 174.600 0.104 0.000 1.007 247 S CA 0.924 59.166 58.200 0.071 0.000 0.965 247 S CB -0.369 62.809 63.200 -0.036 0.000 0.773 247 S HN 0.504 nan 8.310 nan 0.000 0.504 248 R N -0.044 120.528 120.500 0.121 0.000 2.193 248 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 248 R C 0.186 176.430 176.300 -0.094 0.000 1.110 248 R CA 0.588 56.651 56.100 -0.062 0.000 0.988 248 R CB 0.018 30.170 30.300 -0.247 0.000 0.871 248 R HN 0.431 nan 8.270 nan 0.000 0.458 249 W N 1.831 123.184 121.300 0.089 0.000 2.120 249 W HA 0.139 4.798 4.660 -0.000 0.000 0.371 249 W C -0.004 176.579 176.519 0.107 0.000 0.865 249 W CA -0.316 57.115 57.345 0.143 0.000 1.529 249 W CB 0.266 29.898 29.460 0.287 0.000 1.623 249 W HN 0.097 nan 8.180 nan 0.000 0.325 250 S N 0.674 116.482 115.700 0.180 0.000 3.581 250 S HA -0.222 4.248 4.470 -0.000 0.000 0.354 250 S C 1.271 175.940 174.600 0.115 0.000 1.059 250 S CA 1.236 59.511 58.200 0.126 0.000 1.060 250 S CB -1.527 61.757 63.200 0.141 0.000 0.908 250 S HN 1.013 nan 8.310 nan 0.000 0.475 251 G N -1.129 107.731 108.800 0.100 0.000 2.187 251 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.261 251 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.261 251 G C 0.236 175.184 174.900 0.081 0.000 1.000 251 G CA 0.100 45.236 45.100 0.062 0.000 0.718 251 G HN 1.195 nan 8.290 nan 0.000 0.519 252 V N 1.389 121.394 119.914 0.152 0.000 2.788 252 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 252 V C 1.207 177.363 176.094 0.103 0.000 1.069 252 V CA 1.095 63.497 62.300 0.170 0.000 1.173 252 V CB 0.970 32.959 31.823 0.277 0.000 0.925 252 V HN 0.875 nan 8.190 nan 0.000 0.492 253 T N 4.499 119.112 114.554 0.098 0.000 2.863 253 T HA 0.693 5.043 4.350 -0.000 0.000 0.285 253 T C -2.527 172.217 174.700 0.074 0.000 1.009 253 T CA -1.779 60.331 62.100 0.017 0.000 0.989 253 T CB 2.392 71.254 68.868 -0.009 0.000 1.004 253 T HN 0.546 nan 8.240 nan 0.000 0.455 254 P HA 0.473 nan 4.420 nan 0.000 0.287 254 P C -0.297 177.060 177.300 0.095 0.000 1.296 254 P CA -0.457 62.540 63.100 -0.173 0.000 0.811 254 P CB 1.319 32.671 31.700 -0.579 0.000 1.211 255 D N -0.737 119.689 120.400 0.044 0.000 2.271 255 D HA 0.179 4.819 4.640 -0.000 0.000 0.206 255 D C 0.547 176.851 176.300 0.007 0.000 0.967 255 D CA 1.161 55.175 54.000 0.023 0.000 0.867 255 D CB 0.492 41.254 40.800 -0.063 0.000 0.960 255 D HN 0.314 nan 8.370 nan 0.000 0.509 256 I N 0.523 121.085 120.570 -0.013 0.000 2.571 256 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 256 I C -1.113 174.981 176.117 -0.038 0.000 1.115 256 I CA -0.867 60.435 61.300 0.004 0.000 1.045 256 I CB 2.419 40.392 38.000 -0.045 0.000 1.238 256 I HN -0.250 nan 8.210 nan 0.000 0.424 257 A N 6.419 129.254 122.820 0.024 0.000 2.303 257 A HA 0.800 5.119 4.320 -0.000 0.000 0.320 257 A C -0.713 176.887 177.584 0.027 0.000 1.192 257 A CA -0.518 51.494 52.037 -0.041 0.000 0.821 257 A CB 1.202 20.160 19.000 -0.070 0.000 1.188 257 A HN 0.413 nan 8.150 nan 0.000 0.492 258 V N 3.868 123.786 119.914 0.007 0.000 2.439 258 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 258 V C -0.004 176.127 176.094 0.061 0.000 1.039 258 V CA -0.167 62.168 62.300 0.058 0.000 0.913 258 V CB 0.850 32.700 31.823 0.045 0.000 0.983 258 V HN 0.779 nan 8.190 nan 0.000 0.460 259 L N 3.567 124.857 121.223 0.112 0.000 2.309 259 L HA 1.054 5.394 4.340 -0.000 0.000 0.261 259 L C 0.478 177.420 176.870 0.119 0.000 1.021 259 L CA -0.341 54.567 54.840 0.114 0.000 0.823 259 L CB 2.349 44.497 42.059 0.149 0.000 1.366 259 L HN 0.860 nan 8.230 nan 0.000 0.423 260 G N -0.701 108.160 108.800 0.101 0.000 2.341 260 G HA2 0.293 4.252 3.960 -0.000 0.000 0.299 260 G HA3 0.293 4.252 3.960 -0.000 0.000 0.299 260 G C -0.726 174.219 174.900 0.074 0.000 1.274 260 G CA -0.116 45.036 45.100 0.087 0.000 0.853 260 G HN 0.529 nan 8.290 nan 0.000 0.493 261 K N -1.495 118.940 120.400 0.058 0.000 9.541 261 K HA -0.329 3.991 4.320 -0.000 0.000 0.451 261 K C 2.053 178.685 176.600 0.052 0.000 0.496 261 K CA 2.519 58.836 56.287 0.050 0.000 1.598 261 K CB -1.567 30.966 32.500 0.056 0.000 0.800 261 K HN 1.242 nan 8.250 nan 0.000 1.128 262 G N 0.906 109.740 108.800 0.057 0.000 2.535 262 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.218 262 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.218 262 G C 1.234 176.173 174.900 0.065 0.000 1.122 262 G CA 0.892 46.025 45.100 0.055 0.000 0.769 262 G HN 0.182 nan 8.290 nan 0.000 0.549 263 L N 1.155 122.428 121.223 0.083 0.000 1.971 263 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 263 L C 2.767 179.687 176.870 0.083 0.000 1.072 263 L CA 2.397 57.302 54.840 0.109 0.000 0.758 263 L CB -0.430 41.721 42.059 0.153 0.000 0.889 263 L HN 0.226 nan 8.230 nan 0.000 0.433 264 A N -2.073 120.791 122.820 0.073 0.000 2.390 264 A HA 0.571 4.890 4.320 -0.000 0.000 0.232 264 A C 1.250 178.920 177.584 0.144 0.000 1.233 264 A CA 0.494 52.574 52.037 0.071 0.000 0.907 264 A CB -0.491 18.543 19.000 0.056 0.000 0.967 264 A HN 0.786 nan 8.150 nan 0.000 0.512 265 A N -1.289 121.591 122.820 0.100 0.000 2.704 265 A HA 0.137 4.457 4.320 -0.000 0.000 0.299 265 A C 1.937 179.533 177.584 0.020 0.000 1.507 265 A CA 1.533 53.623 52.037 0.090 0.000 0.776 265 A CB -1.917 17.161 19.000 0.130 0.000 1.027 265 A HN 2.471 nan 8.150 nan 0.000 0.475 266 G N -3.725 105.053 108.800 -0.037 0.000 2.176 266 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 266 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 266 G C 0.480 175.190 174.900 -0.318 0.000 0.979 266 G CA 1.019 46.015 45.100 -0.172 0.000 0.641 266 G HN 1.211 nan 8.290 nan 0.000 0.530 267 Y N 0.650 120.944 120.300 -0.010 0.000 2.490 267 Y HA 0.572 5.122 4.550 -0.001 0.000 0.285 267 Y C 1.599 177.492 175.900 -0.011 0.000 1.117 267 Y CA 1.307 59.401 58.100 -0.010 0.000 1.262 267 Y CB 0.593 39.038 38.460 -0.025 0.000 1.043 267 Y HN 0.812 nan 8.280 nan 0.000 0.553 268 A N -0.681 122.186 122.820 0.080 0.000 2.605 268 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 268 A C -2.964 174.635 177.584 0.024 0.000 1.062 268 A CA -1.512 50.555 52.037 0.050 0.000 0.682 268 A CB 0.598 19.638 19.000 0.067 0.000 1.278 268 A HN -0.170 nan 8.150 nan 0.000 0.410 269 P HA 0.474 nan 4.420 nan 0.000 0.273 269 P C -1.148 176.161 177.300 0.014 0.000 1.428 269 P CA 0.206 63.298 63.100 -0.013 0.000 0.995 269 P CB 0.279 31.944 31.700 -0.059 0.000 1.286 270 L N 3.320 124.561 121.223 0.030 0.000 2.436 270 L HA 0.849 5.188 4.340 -0.000 0.000 0.268 270 L C -1.062 175.856 176.870 0.080 0.000 0.974 270 L CA -0.571 54.304 54.840 0.059 0.000 0.826 270 L CB 1.882 43.984 42.059 0.072 0.000 1.291 270 L HN 0.396 nan 8.230 nan 0.000 0.406 271 A N 2.368 125.238 122.820 0.083 0.000 2.529 271 A HA 1.042 5.362 4.320 -0.000 0.000 0.296 271 A C -0.464 177.191 177.584 0.119 0.000 1.205 271 A CA -0.078 52.021 52.037 0.103 0.000 0.671 271 A CB 1.198 20.217 19.000 0.031 0.000 1.301 271 A HN 1.598 nan 8.150 nan 0.000 0.450 272 G N -1.930 106.958 108.800 0.147 0.000 2.317 272 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 272 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 272 G C -1.890 173.148 174.900 0.230 0.000 1.287 272 G CA 0.203 45.361 45.100 0.098 0.000 0.850 272 G HN 2.180 nan 8.290 nan 0.000 0.515 273 L N -2.323 119.046 121.223 0.243 0.000 2.424 273 L HA 0.945 5.285 4.340 -0.000 0.000 0.258 273 L C -1.131 175.937 176.870 0.330 0.000 0.995 273 L CA -1.080 53.918 54.840 0.263 0.000 0.821 273 L CB 1.893 44.077 42.059 0.208 0.000 1.383 273 L HN 0.581 nan 8.230 nan 0.000 0.410 274 L N 2.161 123.552 121.223 0.281 0.000 2.325 274 L HA 0.926 5.266 4.340 -0.000 0.000 0.281 274 L C -0.168 176.890 176.870 0.314 0.000 1.004 274 L CA -0.670 54.366 54.840 0.326 0.000 0.823 274 L CB 1.799 44.020 42.059 0.270 0.000 1.236 274 L HN 0.996 nan 8.230 nan 0.000 0.415 275 A N 2.914 125.829 122.820 0.158 0.000 2.330 275 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 275 A C 0.030 177.291 177.584 -0.538 0.000 1.155 275 A CA -0.492 51.492 52.037 -0.089 0.000 0.803 275 A CB 1.397 20.312 19.000 -0.141 0.000 1.208 275 A HN 0.754 nan 8.150 nan 0.000 0.477 276 A N 3.334 125.557 122.820 -0.994 0.000 2.483 276 A HA 0.481 4.801 4.320 -0.000 0.000 0.238 276 A C -1.426 175.775 177.584 -0.638 0.000 1.070 276 A CA -0.769 50.351 52.037 -1.527 0.000 0.770 276 A CB -0.383 18.055 19.000 -0.937 0.000 1.008 276 A HN 0.593 nan 8.150 nan 0.000 0.497 277 P HA -0.235 nan 4.420 nan 0.000 0.216 277 P C 1.601 178.863 177.300 -0.064 0.000 1.154 277 P CA 1.737 64.753 63.100 -0.141 0.000 0.865 277 P CB 0.198 31.848 31.700 -0.083 0.000 0.789 278 Q N -0.094 119.639 119.800 -0.110 0.000 2.077 278 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 278 Q C 1.882 177.897 176.000 0.025 0.000 0.989 278 Q CA 1.954 57.741 55.803 -0.028 0.000 0.853 278 Q CB -1.303 27.415 28.738 -0.033 0.000 0.907 278 Q HN 0.037 nan 8.270 nan 0.000 0.418 279 V N 0.019 119.877 119.914 -0.094 0.000 2.307 279 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 279 V C 2.042 178.119 176.094 -0.028 0.000 1.045 279 V CA 1.963 64.212 62.300 -0.087 0.000 1.024 279 V CB -0.935 30.711 31.823 -0.296 0.000 0.651 279 V HN 0.479 nan 8.190 nan 0.000 0.449 280 Y N 1.459 121.648 120.300 -0.184 0.000 2.145 280 Y HA -0.206 4.343 4.550 -0.000 0.000 0.286 280 Y C 2.608 178.443 175.900 -0.108 0.000 1.145 280 Y CA 1.929 59.924 58.100 -0.175 0.000 1.148 280 Y CB -0.198 38.170 38.460 -0.154 0.000 0.981 280 Y HN 0.228 nan 8.280 nan 0.000 0.507 281 E N -0.592 119.535 120.200 -0.122 0.000 2.204 281 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 281 E C 2.174 178.670 176.600 -0.173 0.000 0.990 281 E CA 1.545 57.835 56.400 -0.184 0.000 0.821 281 E CB -0.552 29.125 29.700 -0.038 0.000 0.750 281 E HN 0.505 nan 8.360 nan 0.000 0.477 282 T N 0.945 115.437 114.554 -0.103 0.000 2.777 282 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 282 T C 1.989 176.597 174.700 -0.154 0.000 1.040 282 T CA 1.223 63.258 62.100 -0.110 0.000 1.141 282 T CB -0.188 68.639 68.868 -0.068 0.000 0.868 282 T HN 0.077 nan 8.240 nan 0.000 0.444 283 V N 1.210 121.018 119.914 -0.178 0.000 2.407 283 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 283 V C 2.168 178.134 176.094 -0.213 0.000 1.041 283 V CA 1.305 63.495 62.300 -0.183 0.000 1.040 283 V CB -0.423 31.271 31.823 -0.215 0.000 0.671 283 V HN 0.337 nan 8.190 nan 0.000 0.455 284 M N 0.669 120.062 119.600 -0.345 0.000 2.175 284 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 284 M C 2.271 178.457 176.300 -0.189 0.000 1.063 284 M CA 1.858 56.964 55.300 -0.323 0.000 1.119 284 M CB -1.923 30.343 32.600 -0.556 0.000 1.377 284 M HN 0.506 nan 8.290 nan 0.000 0.415 285 G N -0.731 107.964 108.800 -0.174 0.000 2.572 285 G HA2 0.132 4.092 3.960 -0.000 0.000 0.216 285 G HA3 0.132 4.092 3.960 -0.000 0.000 0.216 285 G C 1.235 176.081 174.900 -0.090 0.000 1.133 285 G CA 0.810 45.843 45.100 -0.111 0.000 0.791 285 G HN 0.543 nan 8.290 nan 0.000 0.538 286 G N 0.785 109.525 108.800 -0.100 0.000 3.199 286 G HA2 0.168 4.128 3.960 -0.000 0.000 0.184 286 G HA3 0.168 4.128 3.960 -0.000 0.000 0.184 286 G C 1.968 176.834 174.900 -0.058 0.000 1.974 286 G CA 1.181 46.234 45.100 -0.078 0.000 0.885 286 G HN 0.478 nan 8.290 nan 0.000 0.575 287 S N -0.455 115.216 115.700 -0.048 0.000 2.419 287 S HA 0.185 4.655 4.470 -0.000 0.000 0.233 287 S C 1.985 176.573 174.600 -0.021 0.000 1.016 287 S CA 1.486 59.670 58.200 -0.025 0.000 0.974 287 S CB -0.535 62.657 63.200 -0.012 0.000 0.786 287 S HN 2.152 nan 8.310 nan 0.000 0.492 288 G N 0.553 109.327 108.800 -0.045 0.000 2.147 288 G HA2 0.092 4.052 3.960 -0.000 0.000 0.244 288 G HA3 0.092 4.052 3.960 -0.000 0.000 0.244 288 G C 0.046 174.942 174.900 -0.007 0.000 1.005 288 G CA 0.060 45.134 45.100 -0.044 0.000 0.713 288 G HN 1.580 nan 8.290 nan 0.000 0.515 289 A N -1.716 121.107 122.820 0.005 0.000 2.520 289 A HA 0.854 5.173 4.320 -0.000 0.000 0.298 289 A C -0.244 177.365 177.584 0.042 0.000 1.051 289 A CA 0.180 52.239 52.037 0.037 0.000 0.690 289 A CB 1.416 20.458 19.000 0.069 0.000 1.281 289 A HN 1.126 nan 8.150 nan 0.000 0.402 290 F N 1.580 121.408 119.950 -0.204 0.000 2.376 290 F HA 0.679 5.206 4.527 -0.000 0.000 0.234 290 F C 0.201 175.791 175.800 -0.349 0.000 1.010 290 F CA -0.014 57.816 58.000 -0.285 0.000 1.100 290 F CB 0.135 38.906 39.000 -0.382 0.000 1.360 290 F HN 0.468 nan 8.300 nan 0.000 0.649 291 M N 0.180 119.350 119.600 -0.718 0.000 2.591 291 M HA 0.284 4.764 4.480 -0.000 0.000 0.306 291 M C -0.212 175.882 176.300 -0.344 0.000 1.190 291 M CA -0.602 54.294 55.300 -0.673 0.000 0.889 291 M CB 2.154 34.338 32.600 -0.694 0.000 1.728 291 M HN 0.232 nan 8.290 nan 0.000 0.458 292 H N 0.125 119.176 119.070 -0.032 0.000 2.874 292 H HA 0.293 4.849 4.556 -0.000 0.000 0.264 292 H C 0.861 176.202 175.328 0.023 0.000 1.007 292 H CA 0.096 56.169 56.048 0.041 0.000 1.207 292 H CB 0.534 30.300 29.762 0.006 0.000 1.487 292 H HN 0.824 nan 8.280 nan 0.000 0.505 293 G N -0.221 108.545 108.800 -0.056 0.000 2.525 293 G HA2 0.352 4.312 3.960 -0.000 0.000 0.287 293 G HA3 0.352 4.312 3.960 -0.000 0.000 0.287 293 G C -0.932 173.892 174.900 -0.127 0.000 1.350 293 G CA -0.408 44.562 45.100 -0.218 0.000 1.039 293 G HN 0.156 nan 8.290 nan 0.000 0.513 294 F N -1.693 118.316 119.950 0.099 0.000 2.305 294 F HA -0.194 4.333 4.527 -0.000 0.000 0.450 294 F C 1.706 177.517 175.800 0.018 0.000 1.197 294 F CA -0.056 57.978 58.000 0.056 0.000 1.457 294 F CB -2.398 36.606 39.000 0.008 0.000 2.232 294 F HN 0.469 nan 8.300 nan 0.000 0.758 295 T N -0.610 114.093 114.554 0.249 0.000 2.665 295 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 295 T C 1.394 176.120 174.700 0.043 0.000 1.035 295 T CA 2.243 64.445 62.100 0.171 0.000 1.151 295 T CB -0.239 68.729 68.868 0.167 0.000 0.862 295 T HN 0.532 nan 8.240 nan 0.000 0.438 296 Y N 1.249 121.634 120.300 0.141 0.000 2.462 296 Y HA 0.518 5.068 4.550 -0.001 0.000 0.293 296 Y C 1.204 177.110 175.900 0.011 0.000 1.195 296 Y CA -0.961 57.211 58.100 0.120 0.000 1.276 296 Y CB -0.385 38.083 38.460 0.012 0.000 1.082 296 Y HN 0.133 nan 8.280 nan 0.000 0.514 297 A N 0.175 122.998 122.820 0.005 0.000 2.524 297 A HA 0.412 4.731 4.320 -0.000 0.000 0.250 297 A C 1.562 179.020 177.584 -0.210 0.000 1.078 297 A CA 0.772 52.697 52.037 -0.186 0.000 0.761 297 A CB -0.730 18.081 19.000 -0.315 0.000 1.012 297 A HN 0.881 nan 8.150 nan 0.000 0.500 298 G N 1.434 110.130 108.800 -0.174 0.000 2.179 298 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 298 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 298 G C 0.296 175.185 174.900 -0.020 0.000 0.977 298 G CA 0.583 45.613 45.100 -0.116 0.000 0.641 298 G HN 1.848 nan 8.290 nan 0.000 0.533 299 H N 2.129 121.181 119.070 -0.031 0.000 3.243 299 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 299 H C -0.472 174.878 175.328 0.038 0.000 0.875 299 H CA -0.095 55.996 56.048 0.072 0.000 1.413 299 H CB 0.520 30.458 29.762 0.292 0.000 1.459 299 H HN 0.193 nan 8.280 nan 0.000 0.536 300 P HA -0.262 nan 4.420 nan 0.000 0.215 300 P C 1.561 178.640 177.300 -0.368 0.000 1.163 300 P CA 1.755 64.698 63.100 -0.262 0.000 0.894 300 P CB 0.203 31.800 31.700 -0.170 0.000 0.791 301 V N -0.646 118.882 119.914 -0.643 0.000 2.343 301 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 301 V C 2.330 178.273 176.094 -0.252 0.000 1.051 301 V CA 2.386 64.457 62.300 -0.382 0.000 1.036 301 V CB -1.449 30.240 31.823 -0.224 0.000 0.654 301 V HN 0.157 nan 8.190 nan 0.000 0.451 302 S N -0.214 115.336 115.700 -0.250 0.000 2.383 302 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 302 S C 2.025 176.550 174.600 -0.125 0.000 1.026 302 S CA 1.274 59.464 58.200 -0.018 0.000 0.981 302 S CB -0.109 63.204 63.200 0.188 0.000 0.818 302 S HN 0.381 nan 8.310 nan 0.000 0.472 303 V N 2.068 121.878 119.914 -0.173 0.000 2.407 303 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 303 V C 2.621 178.472 176.094 -0.406 0.000 1.055 303 V CA 1.635 63.766 62.300 -0.282 0.000 1.049 303 V CB -1.130 30.617 31.823 -0.126 0.000 0.662 303 V HN 0.536 nan 8.190 nan 0.000 0.455 304 A N -0.094 122.573 122.820 -0.255 0.000 1.972 304 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 304 A C 2.406 179.861 177.584 -0.216 0.000 1.169 304 A CA 1.957 53.868 52.037 -0.210 0.000 0.635 304 A CB -0.630 18.283 19.000 -0.144 0.000 0.810 304 A HN 0.561 nan 8.150 nan 0.000 0.446 305 A N -0.437 122.270 122.820 -0.188 0.000 1.898 305 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 305 A C 2.407 179.871 177.584 -0.200 0.000 1.181 305 A CA 1.803 53.756 52.037 -0.141 0.000 0.620 305 A CB -1.351 17.628 19.000 -0.036 0.000 0.819 305 A HN 0.700 nan 8.150 nan 0.000 0.442 306 G N -0.153 108.450 108.800 -0.327 0.000 2.418 306 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 306 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 306 G C 1.486 176.149 174.900 -0.395 0.000 1.158 306 G CA 1.240 46.086 45.100 -0.423 0.000 0.771 306 G HN 0.479 nan 8.290 nan 0.000 0.545 307 L N 0.954 121.862 121.223 -0.525 0.000 2.046 307 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 307 L C 2.880 179.690 176.870 -0.100 0.000 1.077 307 L CA 2.453 57.208 54.840 -0.142 0.000 0.747 307 L CB -0.734 41.261 42.059 -0.106 0.000 0.896 307 L HN 0.231 nan 8.230 nan 0.000 0.432 308 S N -1.544 114.066 115.700 -0.150 0.000 2.368 308 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 308 S C 1.981 176.486 174.600 -0.158 0.000 1.029 308 S CA 1.371 59.484 58.200 -0.145 0.000 0.988 308 S CB -0.361 62.737 63.200 -0.169 0.000 0.838 308 S HN 0.296 nan 8.310 nan 0.000 0.462 309 V N 2.050 121.866 119.914 -0.163 0.000 2.407 309 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 309 V C 2.422 178.428 176.094 -0.146 0.000 1.055 309 V CA 1.775 63.988 62.300 -0.145 0.000 1.049 309 V CB -0.686 31.087 31.823 -0.083 0.000 0.662 309 V HN 0.495 nan 8.190 nan 0.000 0.455 310 L N 0.311 121.456 121.223 -0.130 0.000 2.046 310 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 310 L C 2.097 178.832 176.870 -0.225 0.000 1.077 310 L CA 2.022 56.736 54.840 -0.212 0.000 0.747 310 L CB -0.958 41.041 42.059 -0.100 0.000 0.896 310 L HN 0.298 nan 8.230 nan 0.000 0.432 311 D N -0.233 120.081 120.400 -0.143 0.000 2.123 311 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 311 D C 2.310 178.535 176.300 -0.125 0.000 0.992 311 D CA 1.969 55.898 54.000 -0.119 0.000 0.833 311 D CB -0.125 40.621 40.800 -0.091 0.000 0.954 311 D HN 0.446 nan 8.370 nan 0.000 0.455 312 I N 0.287 120.778 120.570 -0.132 0.000 2.202 312 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 312 I C 2.464 178.509 176.117 -0.119 0.000 1.091 312 I CA 0.481 61.713 61.300 -0.114 0.000 1.368 312 I CB -0.137 37.793 38.000 -0.118 0.000 1.058 312 I HN -0.128 nan 8.210 nan 0.000 0.410 313 V N 0.900 120.713 119.914 -0.169 0.000 2.392 313 V HA -0.285 3.834 4.120 -0.000 0.000 0.249 313 V C 2.331 178.324 176.094 -0.168 0.000 1.059 313 V CA 1.983 64.171 62.300 -0.186 0.000 1.051 313 V CB -0.646 30.986 31.823 -0.318 0.000 0.658 313 V HN 0.465 nan 8.190 nan 0.000 0.455 314 E N -0.378 119.694 120.200 -0.213 0.000 2.076 314 E HA -0.173 4.176 4.350 -0.000 0.000 0.190 314 E C 2.417 178.991 176.600 -0.043 0.000 0.979 314 E CA 0.813 57.151 56.400 -0.104 0.000 0.807 314 E CB -0.180 29.453 29.700 -0.111 0.000 0.761 314 E HN 0.445 nan 8.360 nan 0.000 0.454 315 R N 1.396 121.860 120.500 -0.059 0.000 2.081 315 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 315 R C 1.422 177.708 176.300 -0.024 0.000 1.131 315 R CA 1.482 57.560 56.100 -0.037 0.000 0.960 315 R CB 0.093 30.366 30.300 -0.044 0.000 0.856 315 R HN 0.133 nan 8.270 nan 0.000 0.436 316 E N 0.188 120.370 120.200 -0.030 0.000 2.465 316 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 316 E C -0.479 176.119 176.600 -0.004 0.000 1.053 316 E CA 0.109 56.499 56.400 -0.017 0.000 0.869 316 E CB 0.201 29.888 29.700 -0.021 0.000 0.977 316 E HN 0.274 nan 8.360 nan 0.000 0.483 317 D N 0.843 121.245 120.400 0.003 0.000 2.704 317 D HA -0.210 4.430 4.640 -0.000 0.000 0.232 317 D C 0.444 176.762 176.300 0.029 0.000 1.183 317 D CA 0.280 54.296 54.000 0.027 0.000 0.647 317 D CB -1.082 39.733 40.800 0.025 0.000 1.013 317 D HN 0.291 nan 8.370 nan 0.000 0.415 318 L N -0.283 120.954 121.223 0.023 0.000 2.362 318 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 318 L C 2.392 179.291 176.870 0.048 0.000 1.134 318 L CA 1.431 56.286 54.840 0.024 0.000 0.807 318 L CB -0.453 41.610 42.059 0.006 0.000 0.927 318 L HN 0.229 nan 8.230 nan 0.000 0.447 319 T N -0.276 114.329 114.554 0.085 0.000 2.777 319 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 319 T C 1.879 176.605 174.700 0.042 0.000 1.040 319 T CA 1.371 63.523 62.100 0.087 0.000 1.141 319 T CB -0.312 68.632 68.868 0.128 0.000 0.868 319 T HN 0.551 nan 8.240 nan 0.000 0.444 320 G N 0.910 109.732 108.800 0.037 0.000 2.403 320 G HA2 0.050 4.009 3.960 -0.000 0.000 0.216 320 G HA3 0.050 4.009 3.960 -0.000 0.000 0.216 320 G C 1.817 176.725 174.900 0.013 0.000 1.154 320 G CA 0.771 45.882 45.100 0.018 0.000 0.784 320 G HN 0.553 nan 8.290 nan 0.000 0.538 321 A N 1.308 124.138 122.820 0.016 0.000 1.902 321 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 321 A C 2.801 180.391 177.584 0.010 0.000 1.181 321 A CA 2.180 54.223 52.037 0.011 0.000 0.623 321 A CB -0.763 18.243 19.000 0.010 0.000 0.818 321 A HN 0.745 nan 8.150 nan 0.000 0.443 322 A N -0.103 122.725 122.820 0.014 0.000 1.940 322 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 322 A C 2.105 179.692 177.584 0.006 0.000 1.176 322 A CA 1.843 53.887 52.037 0.012 0.000 0.631 322 A CB -0.416 18.596 19.000 0.020 0.000 0.814 322 A HN 0.575 nan 8.150 nan 0.000 0.446 323 K N -0.678 119.723 120.400 0.003 0.000 2.026 323 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 323 K C 2.181 178.778 176.600 -0.004 0.000 1.048 323 K CA 1.584 57.867 56.287 -0.005 0.000 0.929 323 K CB -0.163 32.331 32.500 -0.010 0.000 0.713 323 K HN 0.695 nan 8.250 nan 0.000 0.439 324 E N 0.744 120.944 120.200 -0.001 0.000 2.028 324 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 324 E C 2.126 178.728 176.600 0.002 0.000 0.988 324 E CA 0.859 57.259 56.400 0.000 0.000 0.799 324 E CB 0.250 29.951 29.700 0.002 0.000 0.755 324 E HN 0.090 nan 8.360 nan 0.000 0.447 325 R N -0.154 120.348 120.500 0.004 0.000 2.148 325 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 325 R C 2.306 178.609 176.300 0.004 0.000 1.103 325 R CA 1.048 57.150 56.100 0.004 0.000 0.983 325 R CB -0.770 29.532 30.300 0.003 0.000 0.874 325 R HN 0.309 nan 8.270 nan 0.000 0.451 326 G N 0.766 109.567 108.800 0.003 0.000 2.408 326 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.217 326 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.217 326 G C 1.591 176.492 174.900 0.001 0.000 1.150 326 G CA 0.778 45.879 45.100 0.002 0.000 0.776 326 G HN 0.398 nan 8.290 nan 0.000 0.542 327 A N 0.166 122.985 122.820 -0.001 0.000 1.930 327 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 327 A C 2.258 179.844 177.584 0.002 0.000 1.175 327 A CA 1.955 53.990 52.037 -0.002 0.000 0.627 327 A CB -0.463 18.534 19.000 -0.005 0.000 0.815 327 A HN 0.448 nan 8.150 nan 0.000 0.443 328 Q N -0.978 118.825 119.800 0.004 0.000 2.050 328 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 328 Q C 1.987 177.994 176.000 0.011 0.000 0.980 328 Q CA 1.657 57.465 55.803 0.008 0.000 0.840 328 Q CB -0.206 28.538 28.738 0.009 0.000 0.898 328 Q HN 0.495 nan 8.270 nan 0.000 0.424 329 L N 0.675 121.903 121.223 0.010 0.000 2.093 329 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 329 L C 2.170 179.048 176.870 0.013 0.000 1.085 329 L CA 1.270 56.117 54.840 0.012 0.000 0.755 329 L CB -0.749 41.316 42.059 0.010 0.000 0.904 329 L HN 0.354 nan 8.230 nan 0.000 0.435 330 L N -0.226 121.003 121.223 0.010 0.000 2.046 330 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 330 L C 2.496 179.374 176.870 0.013 0.000 1.077 330 L CA 2.075 56.921 54.840 0.010 0.000 0.747 330 L CB -1.134 40.929 42.059 0.006 0.000 0.896 330 L HN 0.248 nan 8.230 nan 0.000 0.432 331 A N -0.557 122.269 122.820 0.011 0.000 1.933 331 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 331 A C 2.331 179.925 177.584 0.018 0.000 1.175 331 A CA 1.563 53.607 52.037 0.012 0.000 0.628 331 A CB -1.554 17.452 19.000 0.009 0.000 0.814 331 A HN 0.539 nan 8.150 nan 0.000 0.444 332 G N -0.286 108.526 108.800 0.020 0.000 2.408 332 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.217 332 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.217 332 G C 1.523 176.446 174.900 0.037 0.000 1.150 332 G CA 0.980 46.096 45.100 0.028 0.000 0.776 332 G HN 0.443 nan 8.290 nan 0.000 0.542 333 L N -0.192 121.051 121.223 0.033 0.000 2.093 333 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 333 L C 3.104 180.000 176.870 0.044 0.000 1.085 333 L CA 0.937 55.801 54.840 0.039 0.000 0.755 333 L CB -0.405 41.670 42.059 0.026 0.000 0.904 333 L HN 0.281 nan 8.230 nan 0.000 0.435 334 Q N -0.105 119.714 119.800 0.031 0.000 2.119 334 Q HA -0.132 4.207 4.340 -0.000 0.000 0.201 334 Q C 2.472 178.490 176.000 0.030 0.000 0.972 334 Q CA 1.371 57.190 55.803 0.027 0.000 0.847 334 Q CB -0.226 28.522 28.738 0.017 0.000 0.903 334 Q HN 0.539 nan 8.270 nan 0.000 0.433 335 A N 1.128 123.965 122.820 0.029 0.000 1.902 335 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 335 A C 2.074 179.680 177.584 0.035 0.000 1.181 335 A CA 1.076 53.127 52.037 0.023 0.000 0.623 335 A CB -0.676 18.338 19.000 0.022 0.000 0.818 335 A HN 0.284 nan 8.150 nan 0.000 0.443 336 L N -0.867 120.402 121.223 0.076 0.000 2.131 336 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 336 L C 2.858 179.833 176.870 0.175 0.000 1.092 336 L CA 1.647 56.581 54.840 0.158 0.000 0.759 336 L CB -0.478 41.710 42.059 0.216 0.000 0.903 336 L HN 0.586 nan 8.230 nan 0.000 0.435 337 Q N 0.098 119.966 119.800 0.113 0.000 2.124 337 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 337 Q C 2.236 178.266 176.000 0.050 0.000 0.977 337 Q CA 1.644 57.505 55.803 0.095 0.000 0.850 337 Q CB -0.034 28.737 28.738 0.055 0.000 0.901 337 Q HN 0.546 nan 8.270 nan 0.000 0.429 338 A N 0.741 123.568 122.820 0.012 0.000 2.067 338 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 338 A C 1.989 179.526 177.584 -0.078 0.000 1.158 338 A CA 1.347 53.370 52.037 -0.024 0.000 0.661 338 A CB -0.393 18.592 19.000 -0.025 0.000 0.801 338 A HN 0.377 nan 8.150 nan 0.000 0.452 339 R N -2.090 118.325 120.500 -0.141 0.000 2.128 339 R HA 0.121 4.460 4.340 -0.000 0.000 0.211 339 R C -0.719 175.268 176.300 -0.522 0.000 1.067 339 R CA 0.414 56.289 56.100 -0.376 0.000 1.010 339 R CB 0.095 30.070 30.300 -0.541 0.000 0.922 339 R HN 0.331 nan 8.270 nan 0.000 0.457 340 F N 2.216 122.165 119.950 -0.002 0.000 2.363 340 F HA 0.395 4.922 4.527 -0.000 0.000 0.366 340 F C -1.636 174.161 175.800 -0.006 0.000 1.083 340 F CA -2.863 55.135 58.000 -0.004 0.000 1.176 340 F CB 1.947 40.945 39.000 -0.003 0.000 1.432 340 F HN -0.027 nan 8.300 nan 0.000 0.482 341 P HA -0.215 nan 4.420 nan 0.000 0.223 341 P C 0.870 178.215 177.300 0.074 0.000 1.144 341 P CA 1.254 64.397 63.100 0.072 0.000 0.783 341 P CB 0.413 32.137 31.700 0.040 0.000 0.771 342 Q N -0.525 119.337 119.800 0.102 0.000 2.291 342 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 342 Q C 1.430 177.450 176.000 0.033 0.000 0.976 342 Q CA 0.830 56.668 55.803 0.059 0.000 0.875 342 Q CB -0.973 27.798 28.738 0.055 0.000 0.927 342 Q HN 0.383 nan 8.270 nan 0.000 0.450 343 M N 0.739 120.374 119.600 0.058 0.000 3.254 343 M HA 0.054 4.534 4.480 -0.000 0.000 0.257 343 M C 0.388 176.695 176.300 0.012 0.000 1.490 343 M CA -0.139 55.177 55.300 0.026 0.000 1.620 343 M CB 0.286 32.922 32.600 0.061 0.000 1.157 343 M HN 0.162 nan 8.290 nan 0.000 0.541 344 M N -0.215 119.379 119.600 -0.011 0.000 2.106 344 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 344 M C 0.816 177.107 176.300 -0.016 0.000 1.068 344 M CA 1.694 56.986 55.300 -0.013 0.000 1.100 344 M CB -0.756 31.828 32.600 -0.027 0.000 1.351 344 M HN 0.475 nan 8.290 nan 0.000 0.404 345 Q N -0.744 119.035 119.800 -0.034 0.000 2.359 345 Q HA 0.582 4.922 4.340 -0.000 0.000 0.274 345 Q C -1.785 174.200 176.000 -0.025 0.000 1.074 345 Q CA -0.371 55.417 55.803 -0.026 0.000 0.810 345 Q CB 2.727 31.445 28.738 -0.033 0.000 1.342 345 Q HN 0.005 nan 8.270 nan 0.000 0.427 346 V N 4.215 124.125 119.914 -0.006 0.000 2.443 346 V HA 0.658 4.778 4.120 -0.000 0.000 0.293 346 V C -0.710 175.388 176.094 0.006 0.000 1.021 346 V CA -0.650 61.650 62.300 -0.000 0.000 0.848 346 V CB 1.725 33.553 31.823 0.010 0.000 0.998 346 V HN 0.736 nan 8.190 nan 0.000 0.424 347 R N 2.616 123.122 120.500 0.009 0.000 2.854 347 R HA 0.932 5.272 4.340 -0.000 0.000 0.271 347 R C -0.196 176.113 176.300 0.016 0.000 0.996 347 R CA -0.963 55.147 56.100 0.017 0.000 0.961 347 R CB 2.407 32.723 30.300 0.027 0.000 1.182 347 R HN 0.885 nan 8.270 nan 0.000 0.479 348 G N 0.191 109.001 108.800 0.018 0.000 2.717 348 G HA2 0.393 4.353 3.960 -0.000 0.000 0.300 348 G HA3 0.393 4.353 3.960 -0.000 0.000 0.300 348 G C -1.352 173.554 174.900 0.012 0.000 1.424 348 G CA -0.423 44.685 45.100 0.014 0.000 1.033 348 G HN 0.345 nan 8.290 nan 0.000 0.577 349 T N 1.526 116.089 114.554 0.016 0.000 2.985 349 T HA 0.663 5.013 4.350 -0.000 0.000 0.315 349 T C 0.959 175.663 174.700 0.007 0.000 1.001 349 T CA 0.771 62.875 62.100 0.008 0.000 1.016 349 T CB 0.843 69.733 68.868 0.037 0.000 0.993 349 T HN 2.230 nan 8.240 nan 0.000 0.454 350 G N 2.642 111.440 108.800 -0.004 0.000 2.574 350 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.286 350 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.286 350 G C 0.292 175.196 174.900 0.006 0.000 1.212 350 G CA -0.053 45.047 45.100 0.001 0.000 0.979 350 G HN 0.705 nan 8.290 nan 0.000 0.557 351 L N 0.148 121.378 121.223 0.011 0.000 2.783 351 L HA 0.434 4.774 4.340 -0.000 0.000 0.236 351 L C 0.247 177.124 176.870 0.013 0.000 1.225 351 L CA -0.269 54.577 54.840 0.011 0.000 1.026 351 L CB 0.161 42.226 42.059 0.010 0.000 1.314 351 L HN 0.373 nan 8.230 nan 0.000 0.489 352 L N 1.363 122.594 121.223 0.013 0.000 2.301 352 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 352 L C -0.817 176.057 176.870 0.008 0.000 1.022 352 L CA -0.281 54.564 54.840 0.009 0.000 0.854 352 L CB 0.970 43.037 42.059 0.014 0.000 1.226 352 L HN -0.061 nan 8.230 nan 0.000 0.429 353 L N 3.956 125.181 121.223 0.003 0.000 2.333 353 L HA 1.026 5.366 4.340 -0.000 0.000 0.263 353 L C 0.347 177.218 176.870 0.002 0.000 1.014 353 L CA -0.339 54.505 54.840 0.006 0.000 0.820 353 L CB 2.178 44.242 42.059 0.009 0.000 1.352 353 L HN 0.611 nan 8.230 nan 0.000 0.421 354 G N -0.168 108.636 108.800 0.008 0.000 2.696 354 G HA2 0.688 4.648 3.960 -0.000 0.000 0.295 354 G HA3 0.688 4.648 3.960 -0.000 0.000 0.295 354 G C -2.046 172.852 174.900 -0.004 0.000 1.398 354 G CA -0.543 44.562 45.100 0.009 0.000 0.920 354 G HN 0.319 nan 8.290 nan 0.000 0.492 355 V N 1.035 120.936 119.914 -0.022 0.000 2.483 355 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 355 V C -0.256 175.761 176.094 -0.129 0.000 1.027 355 V CA -0.742 61.527 62.300 -0.052 0.000 0.855 355 V CB 1.597 33.399 31.823 -0.035 0.000 0.995 355 V HN 0.610 nan 8.190 nan 0.000 0.424 356 V N 6.727 126.530 119.914 -0.184 0.000 2.383 356 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 356 V C -0.122 175.856 176.094 -0.193 0.000 1.036 356 V CA -0.318 61.772 62.300 -0.349 0.000 0.889 356 V CB 1.364 32.977 31.823 -0.350 0.000 0.985 356 V HN 0.641 nan 8.190 nan 0.000 0.459 357 L N 4.411 125.528 121.223 -0.177 0.000 2.334 357 L HA 0.949 5.289 4.340 -0.000 0.000 0.273 357 L C 0.647 177.482 176.870 -0.059 0.000 1.013 357 L CA -0.018 54.771 54.840 -0.086 0.000 0.816 357 L CB 1.876 43.897 42.059 -0.062 0.000 1.278 357 L HN 0.763 nan 8.230 nan 0.000 0.431 372 A N 0.422 123.244 122.820 0.005 0.000 1.933 372 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 372 A C 2.141 179.734 177.584 0.014 0.000 1.175 372 A CA 2.395 54.438 52.037 0.010 0.000 0.628 372 A CB -0.975 18.049 19.000 0.040 0.000 0.814 372 A HN 0.518 nan 8.150 nan 0.000 0.444 373 S N -0.270 115.442 115.700 0.020 0.000 2.368 373 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 373 S C 2.052 176.653 174.600 0.002 0.000 1.030 373 S CA 1.432 59.642 58.200 0.017 0.000 0.999 373 S CB -0.300 62.910 63.200 0.018 0.000 0.844 373 S HN 0.636 nan 8.310 nan 0.000 0.459 374 R N 0.711 121.208 120.500 -0.005 0.000 2.081 374 R HA 0.057 4.397 4.340 -0.000 0.000 0.235 374 R C 2.190 178.476 176.300 -0.023 0.000 1.131 374 R CA 1.261 57.352 56.100 -0.014 0.000 0.960 374 R CB -0.515 29.775 30.300 -0.017 0.000 0.856 374 R HN 0.397 nan 8.270 nan 0.000 0.436 375 I N 0.178 120.729 120.570 -0.030 0.000 2.226 375 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 375 I C 2.553 178.656 176.117 -0.024 0.000 1.100 375 I CA 1.430 62.703 61.300 -0.045 0.000 1.374 375 I CB -0.711 37.252 38.000 -0.061 0.000 1.057 375 I HN 0.312 nan 8.210 nan 0.000 0.413 376 G N 0.656 109.452 108.800 -0.007 0.000 2.418 376 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 376 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 376 G C 1.876 176.776 174.900 -0.000 0.000 1.158 376 G CA 0.863 45.967 45.100 0.005 0.000 0.771 376 G HN 0.489 nan 8.290 nan 0.000 0.545 377 A N 1.124 123.940 122.820 -0.007 0.000 1.898 377 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 377 A C 2.815 180.395 177.584 -0.007 0.000 1.181 377 A CA 2.222 54.252 52.037 -0.010 0.000 0.620 377 A CB -0.780 18.210 19.000 -0.016 0.000 0.819 377 A HN 0.780 nan 8.150 nan 0.000 0.442 378 A N -0.175 122.637 122.820 -0.013 0.000 1.933 378 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 378 A C 2.480 180.060 177.584 -0.006 0.000 1.175 378 A CA 1.995 54.023 52.037 -0.014 0.000 0.628 378 A CB -0.937 18.046 19.000 -0.027 0.000 0.814 378 A HN 1.021 nan 8.150 nan 0.000 0.444 379 A N -0.394 122.423 122.820 -0.004 0.000 1.898 379 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 379 A C 2.198 179.801 177.584 0.032 0.000 1.181 379 A CA 1.426 53.468 52.037 0.008 0.000 0.620 379 A CB -0.587 18.418 19.000 0.008 0.000 0.819 379 A HN 0.582 nan 8.150 nan 0.000 0.442 380 L N -0.592 120.653 121.223 0.036 0.000 2.046 380 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 380 L C 2.356 179.273 176.870 0.078 0.000 1.077 380 L CA 1.700 56.584 54.840 0.073 0.000 0.747 380 L CB -0.269 41.817 42.059 0.045 0.000 0.896 380 L HN 0.317 nan 8.230 nan 0.000 0.432 381 K N -0.345 120.075 120.400 0.034 0.000 2.280 381 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 381 K C 1.871 178.470 176.600 -0.001 0.000 1.047 381 K CA 1.029 57.325 56.287 0.015 0.000 0.942 381 K CB -0.006 32.494 32.500 0.000 0.000 0.739 381 K HN 0.400 nan 8.250 nan 0.000 0.457 382 R N -0.636 119.867 120.500 0.006 0.000 2.317 382 R HA 0.030 4.369 4.340 -0.000 0.000 0.208 382 R C 0.755 177.050 176.300 -0.009 0.000 0.914 382 R CA 0.497 56.594 56.100 -0.005 0.000 1.060 382 R CB 0.622 30.924 30.300 0.005 0.000 1.015 382 R HN 0.313 nan 8.270 nan 0.000 0.498 383 G N 1.297 110.103 108.800 0.010 0.000 2.130 383 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 383 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 383 G C -0.522 174.450 174.900 0.121 0.000 0.999 383 G CA -0.292 44.814 45.100 0.009 0.000 0.686 383 G HN 0.188 nan 8.290 nan 0.000 0.515 384 L N 1.855 123.145 121.223 0.113 0.000 2.298 384 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 384 L C 0.068 176.990 176.870 0.086 0.000 1.013 384 L CA -1.403 53.492 54.840 0.092 0.000 0.824 384 L CB 0.775 42.865 42.059 0.053 0.000 1.221 384 L HN 0.073 nan 8.230 nan 0.000 0.418 385 I N 4.390 125.004 120.570 0.073 0.000 2.441 385 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 385 I C 0.734 176.868 176.117 0.028 0.000 1.049 385 I CA 0.071 61.387 61.300 0.027 0.000 1.381 385 I CB 0.926 38.918 38.000 -0.015 0.000 1.409 385 I HN 0.765 nan 8.210 nan 0.000 0.523 386 T N 3.217 117.788 114.554 0.028 0.000 2.910 386 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 386 T C -0.022 174.726 174.700 0.081 0.000 1.050 386 T CA -0.648 61.490 62.100 0.063 0.000 1.011 386 T CB 1.480 70.384 68.868 0.061 0.000 1.195 386 T HN 0.334 nan 8.240 nan 0.000 0.540 400 H N 0.072 119.146 119.070 0.006 0.000 2.524 400 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 400 H C -1.278 174.052 175.328 0.002 0.000 1.136 400 H CA -0.806 55.242 56.048 -0.000 0.000 1.193 400 H CB 2.016 31.774 29.762 -0.007 0.000 1.558 400 H HN 0.036 nan 8.280 nan 0.000 0.515 401 L N 3.064 124.335 121.223 0.080 0.000 2.376 401 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 401 L C -1.703 175.190 176.870 0.039 0.000 0.987 401 L CA -0.771 54.102 54.840 0.055 0.000 0.828 401 L CB 1.241 43.310 42.059 0.018 0.000 1.249 401 L HN 0.508 nan 8.230 nan 0.000 0.409 402 L N 5.929 127.170 121.223 0.030 0.000 2.282 402 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 402 L C -1.344 175.539 176.870 0.022 0.000 1.033 402 L CA -0.027 54.793 54.840 -0.034 0.000 0.807 402 L CB 1.161 43.078 42.059 -0.238 0.000 1.209 402 L HN 0.567 nan 8.230 nan 0.000 0.423 403 L N 4.643 125.874 121.223 0.013 0.000 2.342 403 L HA 0.890 5.229 4.340 -0.000 0.000 0.271 403 L C 0.128 177.015 176.870 0.028 0.000 1.008 403 L CA -0.635 54.226 54.840 0.035 0.000 0.818 403 L CB 2.137 44.210 42.059 0.023 0.000 1.296 403 L HN 0.768 nan 8.230 nan 0.000 0.427 404 G N 2.157 110.982 108.800 0.042 0.000 3.747 404 G HA2 0.246 4.205 3.960 -0.000 0.000 0.289 404 G HA3 0.246 4.205 3.960 -0.000 0.000 0.289 404 G C -3.147 171.771 174.900 0.030 0.000 3.650 404 G CA -0.318 44.803 45.100 0.034 0.000 0.560 404 G HN 0.227 nan 8.290 nan 0.000 0.267 405 P HA 0.369 nan 4.420 nan 0.000 0.276 405 P C -2.801 174.486 177.300 -0.022 0.000 1.261 405 P CA -1.604 61.488 63.100 -0.014 0.000 0.800 405 P CB 0.773 32.454 31.700 -0.032 0.000 1.066 406 P HA 0.019 nan 4.420 nan 0.000 0.265 406 P C 0.974 178.255 177.300 -0.031 0.000 1.187 406 P CA 0.153 63.221 63.100 -0.053 0.000 0.766 406 P CB 0.068 31.715 31.700 -0.088 0.000 0.820 407 L N 2.587 123.799 121.223 -0.018 0.000 2.353 407 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 407 L C 1.800 178.666 176.870 -0.008 0.000 1.133 407 L CA 1.783 56.620 54.840 -0.006 0.000 0.798 407 L CB -1.551 40.511 42.059 0.005 0.000 0.922 407 L HN 0.365 nan 8.230 nan 0.000 0.445 408 S N -1.897 113.794 115.700 -0.015 0.000 2.593 408 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 408 S C 0.918 175.513 174.600 -0.008 0.000 0.966 408 S CA -0.470 57.724 58.200 -0.009 0.000 0.914 408 S CB -0.590 62.605 63.200 -0.008 0.000 0.776 408 S HN 0.301 nan 8.310 nan 0.000 0.523 409 I N 3.757 124.316 120.570 -0.019 0.000 2.752 409 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 409 I C 0.748 176.863 176.117 -0.003 0.000 1.188 409 I CA 0.100 61.385 61.300 -0.025 0.000 1.427 409 I CB 0.950 38.925 38.000 -0.040 0.000 1.365 409 I HN 0.371 nan 8.210 nan 0.000 0.585 410 T N 3.732 118.292 114.554 0.010 0.000 2.881 410 T HA 0.490 4.840 4.350 -0.000 0.000 0.278 410 T C 1.045 175.758 174.700 0.023 0.000 0.982 410 T CA -0.200 61.914 62.100 0.024 0.000 0.989 410 T CB 1.642 70.535 68.868 0.043 0.000 1.058 410 T HN 0.717 nan 8.240 nan 0.000 0.529 411 A N 1.003 123.837 122.820 0.024 0.000 1.908 411 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 411 A C 2.627 180.230 177.584 0.031 0.000 1.181 411 A CA 1.891 53.942 52.037 0.023 0.000 0.627 411 A CB -1.568 17.444 19.000 0.021 0.000 0.818 411 A HN 1.264 nan 8.150 nan 0.000 0.445 412 A N -0.162 122.682 122.820 0.041 0.000 1.933 412 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 412 A C 1.893 179.515 177.584 0.064 0.000 1.175 412 A CA 1.635 53.703 52.037 0.052 0.000 0.628 412 A CB -0.494 18.543 19.000 0.061 0.000 0.814 412 A HN 0.658 nan 8.150 nan 0.000 0.444 413 E N -0.431 119.808 120.200 0.064 0.000 2.152 413 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 413 E C 1.890 178.504 176.600 0.024 0.000 0.983 413 E CA 0.961 57.396 56.400 0.058 0.000 0.818 413 E CB -0.195 29.515 29.700 0.018 0.000 0.758 413 E HN 0.402 nan 8.360 nan 0.000 0.467 414 V N 2.069 121.993 119.914 0.017 0.000 2.358 414 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 414 V C 1.678 177.787 176.094 0.024 0.000 1.047 414 V CA 1.892 64.199 62.300 0.012 0.000 1.035 414 V CB -0.364 31.466 31.823 0.011 0.000 0.658 414 V HN 0.206 nan 8.190 nan 0.000 0.452 415 D N 0.601 121.021 120.400 0.032 0.000 2.144 415 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 415 D C 2.185 178.511 176.300 0.045 0.000 0.984 415 D CA 1.585 55.606 54.000 0.036 0.000 0.834 415 D CB -0.481 40.341 40.800 0.036 0.000 0.955 415 D HN 0.488 nan 8.370 nan 0.000 0.465 416 G N 1.042 109.876 108.800 0.057 0.000 2.408 416 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 416 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 416 G C 1.690 176.627 174.900 0.062 0.000 1.150 416 G CA 0.257 45.402 45.100 0.074 0.000 0.776 416 G HN 0.284 nan 8.290 nan 0.000 0.542 417 L N -0.031 121.218 121.223 0.042 0.000 2.017 417 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 417 L C 2.797 179.686 176.870 0.031 0.000 1.073 417 L CA 1.018 55.874 54.840 0.028 0.000 0.745 417 L CB -0.164 41.899 42.059 0.007 0.000 0.894 417 L HN 0.194 nan 8.230 nan 0.000 0.432 418 L N -0.310 120.932 121.223 0.033 0.000 2.131 418 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 418 L C 2.792 179.688 176.870 0.044 0.000 1.092 418 L CA 1.067 55.929 54.840 0.037 0.000 0.759 418 L CB -0.770 41.312 42.059 0.038 0.000 0.903 418 L HN 0.354 nan 8.230 nan 0.000 0.435 419 A N 0.043 122.890 122.820 0.045 0.000 1.898 419 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 419 A C 2.242 179.852 177.584 0.043 0.000 1.181 419 A CA 1.238 53.303 52.037 0.047 0.000 0.620 419 A CB -0.570 18.457 19.000 0.045 0.000 0.819 419 A HN 0.342 nan 8.150 nan 0.000 0.442 420 L N -1.105 120.142 121.223 0.039 0.000 2.056 420 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 420 L C 2.543 179.425 176.870 0.019 0.000 1.078 420 L CA 1.068 55.927 54.840 0.032 0.000 0.749 420 L CB -0.522 41.561 42.059 0.039 0.000 0.901 420 L HN 0.449 nan 8.230 nan 0.000 0.433 421 L N 0.302 121.535 121.223 0.017 0.000 2.046 421 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 421 L C 2.658 179.517 176.870 -0.019 0.000 1.077 421 L CA 1.982 56.820 54.840 -0.004 0.000 0.747 421 L CB -0.716 41.344 42.059 0.002 0.000 0.896 421 L HN 0.149 nan 8.230 nan 0.000 0.432 422 A N -0.499 122.338 122.820 0.028 0.000 1.908 422 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 422 A C 2.346 179.961 177.584 0.051 0.000 1.181 422 A CA 1.729 53.814 52.037 0.080 0.000 0.627 422 A CB -1.629 17.450 19.000 0.132 0.000 0.818 422 A HN 0.544 nan 8.150 nan 0.000 0.445 423 G N -0.714 108.107 108.800 0.035 0.000 2.418 423 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 423 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 423 G C 1.733 176.625 174.900 -0.014 0.000 1.158 423 G CA 1.407 46.522 45.100 0.026 0.000 0.771 423 G HN 0.817 nan 8.290 nan 0.000 0.545 424 A N 0.474 123.270 122.820 -0.040 0.000 1.930 424 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 424 A C 2.431 179.932 177.584 -0.138 0.000 1.175 424 A CA 1.153 53.150 52.037 -0.065 0.000 0.627 424 A CB -0.360 18.609 19.000 -0.053 0.000 0.815 424 A HN 0.352 nan 8.150 nan 0.000 0.443 425 L N -0.919 120.158 121.223 -0.243 0.000 2.046 425 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 425 L C 2.666 179.235 176.870 -0.502 0.000 1.077 425 L CA 1.722 56.236 54.840 -0.543 0.000 0.747 425 L CB -0.437 41.028 42.059 -0.991 0.000 0.896 425 L HN 0.436 nan 8.230 nan 0.000 0.432 426 E N 0.449 120.531 120.200 -0.197 0.000 2.110 426 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 426 E C 1.726 178.343 176.600 0.029 0.000 0.988 426 E CA 1.437 57.892 56.400 0.093 0.000 0.804 426 E CB -0.096 29.718 29.700 0.189 0.000 0.745 426 E HN 0.360 nan 8.360 nan 0.000 0.458 427 D N -0.602 119.788 120.400 -0.018 0.000 2.123 427 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 427 D C 1.890 178.177 176.300 -0.021 0.000 0.992 427 D CA 1.577 55.569 54.000 -0.012 0.000 0.833 427 D CB -0.024 40.764 40.800 -0.021 0.000 0.954 427 D HN 0.181 nan 8.370 nan 0.000 0.455 428 V N 0.388 120.268 119.914 -0.056 0.000 2.725 428 V HA 0.034 4.154 4.120 -0.000 0.000 0.247 428 V C 1.441 177.514 176.094 -0.036 0.000 1.058 428 V CA 0.572 62.841 62.300 -0.051 0.000 1.080 428 V CB 0.080 31.859 31.823 -0.073 0.000 0.713 428 V HN 0.022 nan 8.190 nan 0.000 0.465 429 L N 0.000 121.192 121.223 -0.052 0.000 2.949 429 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 429 L CA 0.000 54.859 54.840 0.032 0.000 0.813 429 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502