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 3cpe_1_A DATA FIRST_RESID 10 DATA SEQUENCE DFHPLNEAGK ILIKHPSLAE RKDEDGIHWI KSQWDGKWYP EKFSDYLRLH DATA SEQUENCE KIVKIPNNSD KPELFQTYKD KNNKRSRYMG LPNLKRANIK TQWTREMVEE DATA SEQUENCE WKKCRDDIVY FAETYCAITH IDYGVIKVQL RDYQRDMLKI MSSKRMTVCN DATA SEQUENCE LSRQLGKTTV VAIFLAHFVC FNKDKAVGIL AHKGSMSAEV LDRTKQAIEL DATA SEQUENCE LPDFLQPGIV EWNKGSIELD NGSSIGAYAS SPDAVRGNSF AMIYIEDCAF DATA SEQUENCE IPNFHDSWLA IQPVISSGRR SKIIITTTPN GLNHFYDIWT AAVEGKSGFE DATA SEQUENCE PYTAIWNSVK ERLYNDEDIF DDGWQWSIQT INGSSLAQFR QEHTAAFEGT DATA SEQUENCE SGTLISGMKL AVMDFIEVTP DDHGFHQFKK PEPDRKYIAT LDCSEGRGQD DATA SEQUENCE YHALHIIDVT DDVWEQVGVL HSNTISHLIL PDIVMRYLVE YNECPVYIEL DATA SEQUENCE NSTGVSVAKS LYMDLEYEGV ICDSYTDLGM KQTKRTKAVG CSTLKDLIEK DATA SEQUENCE DKLIIHHRAT IQEFRTFSEK GVSWAAEEGY HDDLVMSLVI FGWLSTQSKF DATA SEQUENCE IDY 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.211 176.300 -0.149 0.000 2.045 10 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 10 D CB 0.000 40.692 40.800 -0.181 0.000 0.688 11 F N 1.511 121.486 119.950 0.042 0.000 2.545 11 F HA 0.326 4.852 4.527 -0.002 0.000 0.348 11 F C 0.880 176.706 175.800 0.044 0.000 1.163 11 F CA -0.466 57.575 58.000 0.067 0.000 1.331 11 F CB 0.038 39.064 39.000 0.044 0.000 1.138 11 F HN 0.148 nan 8.300 nan 0.000 0.602 12 H N 4.460 123.625 119.070 0.158 0.000 2.886 12 H HA 0.110 4.665 4.556 -0.002 0.000 0.329 12 H C -1.819 173.545 175.328 0.060 0.000 1.044 12 H CA -1.786 54.193 56.048 -0.114 0.000 1.456 12 H CB 1.308 30.790 29.762 -0.467 0.000 1.464 12 H HN 0.348 nan 8.280 nan 0.000 0.573 13 P HA -0.259 nan 4.420 nan 0.000 0.219 13 P C 1.804 179.149 177.300 0.075 0.000 1.158 13 P CA 1.088 64.204 63.100 0.027 0.000 0.895 13 P CB 0.169 31.675 31.700 -0.324 0.000 0.792 14 L N -0.890 120.428 121.223 0.158 0.000 2.083 14 L HA -0.082 4.256 4.340 -0.002 0.000 0.209 14 L C 0.704 177.612 176.870 0.064 0.000 1.083 14 L CA 1.752 56.634 54.840 0.069 0.000 0.752 14 L CB -1.204 40.879 42.059 0.040 0.000 0.899 14 L HN -0.084 nan 8.230 nan 0.000 0.433 15 N N 0.578 119.354 118.700 0.126 0.000 3.111 15 N HA -0.023 4.716 4.740 -0.002 0.000 0.302 15 N C 1.174 176.624 175.510 -0.099 0.000 1.317 15 N CA 0.355 53.453 53.050 0.079 0.000 1.151 15 N CB -0.051 38.543 38.487 0.178 0.000 1.456 15 N HN 0.590 nan 8.380 nan 0.000 0.547 16 E N -0.089 119.937 120.200 -0.291 0.000 2.031 16 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 16 E C 0.764 177.013 176.600 -0.586 0.000 0.994 16 E CA 0.846 56.797 56.400 -0.748 0.000 0.800 16 E CB 0.038 29.447 29.700 -0.485 0.000 0.752 16 E HN 0.258 nan 8.360 nan 0.000 0.447 17 A N 0.646 123.315 122.820 -0.251 0.000 2.301 17 A HA 0.503 4.822 4.320 -0.002 0.000 0.287 17 A C 1.605 179.165 177.584 -0.040 0.000 1.274 17 A CA 0.051 52.013 52.037 -0.125 0.000 0.865 17 A CB -0.067 18.898 19.000 -0.058 0.000 1.324 17 A HN 0.284 nan 8.150 nan 0.000 0.508 18 G N -0.697 108.114 108.800 0.019 0.000 2.501 18 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.220 18 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.220 18 G C 0.651 175.607 174.900 0.094 0.000 1.114 18 G CA 1.019 46.158 45.100 0.066 0.000 0.757 18 G HN 0.861 nan 8.290 nan 0.000 0.559 19 K N 0.384 120.843 120.400 0.099 0.000 2.322 19 K HA 0.448 4.767 4.320 -0.002 0.000 0.283 19 K C -0.650 176.020 176.600 0.117 0.000 1.042 19 K CA -0.599 55.774 56.287 0.143 0.000 0.958 19 K CB 1.338 33.926 32.500 0.147 0.000 0.984 19 K HN 0.029 nan 8.250 nan 0.000 0.473 20 I N 4.178 124.823 120.570 0.125 0.000 2.337 20 I HA 0.021 4.189 4.170 -0.002 0.000 0.291 20 I C 0.526 176.724 176.117 0.135 0.000 1.046 20 I CA -0.490 60.882 61.300 0.120 0.000 1.324 20 I CB 0.870 38.927 38.000 0.095 0.000 1.409 20 I HN 0.644 nan 8.210 nan 0.000 0.494 21 L N 7.483 128.795 121.223 0.148 0.000 2.590 21 L HA 0.471 4.810 4.340 -0.002 0.000 0.227 21 L C 0.055 177.098 176.870 0.289 0.000 1.099 21 L CA 0.539 55.498 54.840 0.197 0.000 0.872 21 L CB 0.399 42.566 42.059 0.180 0.000 1.088 21 L HN 0.547 nan 8.230 nan 0.000 0.479 22 I N -0.219 120.482 120.570 0.219 0.000 2.649 22 I HA 0.253 4.421 4.170 -0.002 0.000 0.289 22 I C -1.042 175.217 176.117 0.236 0.000 1.222 22 I CA -0.633 60.832 61.300 0.276 0.000 1.046 22 I CB 1.250 39.424 38.000 0.289 0.000 1.272 22 I HN -0.125 nan 8.210 nan 0.000 0.425 23 K N 5.151 125.612 120.400 0.102 0.000 2.174 23 K HA 0.291 4.609 4.320 -0.002 0.000 0.275 23 K C -0.581 176.071 176.600 0.086 0.000 1.015 23 K CA -0.638 55.697 56.287 0.080 0.000 0.933 23 K CB 0.828 33.289 32.500 -0.065 0.000 1.025 23 K HN 0.517 nan 8.250 nan 0.000 0.463 24 H N 3.469 122.433 119.070 -0.177 0.000 2.815 24 H HA 0.002 4.556 4.556 -0.002 0.000 0.350 24 H C -1.504 173.613 175.328 -0.352 0.000 1.080 24 H CA -0.962 54.709 56.048 -0.630 0.000 1.433 24 H CB 0.914 30.254 29.762 -0.702 0.000 1.432 24 H HN 0.409 nan 8.280 nan 0.000 0.592 25 P HA -0.244 nan 4.420 nan 0.000 0.218 25 P C 1.326 178.577 177.300 -0.082 0.000 1.152 25 P CA 1.687 64.590 63.100 -0.327 0.000 0.857 25 P CB 0.165 31.599 31.700 -0.443 0.000 0.787 26 S N 0.242 115.984 115.700 0.071 0.000 2.365 26 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 26 S C 1.869 176.496 174.600 0.044 0.000 1.039 26 S CA 1.334 59.597 58.200 0.106 0.000 1.033 26 S CB -1.095 62.176 63.200 0.119 0.000 0.887 26 S HN 0.213 nan 8.310 nan 0.000 0.447 27 L N 0.945 122.181 121.223 0.021 0.000 2.551 27 L HA 0.152 4.490 4.340 -0.002 0.000 0.228 27 L C 1.027 177.896 176.870 -0.002 0.000 1.153 27 L CA -0.196 54.645 54.840 0.001 0.000 0.851 27 L CB -0.850 41.200 42.059 -0.016 0.000 0.959 27 L HN 0.154 nan 8.230 nan 0.000 0.451 28 A N 0.630 123.455 122.820 0.008 0.000 2.388 28 A HA 0.223 4.541 4.320 -0.002 0.000 0.257 28 A C 0.243 177.863 177.584 0.060 0.000 1.095 28 A CA -0.375 51.670 52.037 0.013 0.000 0.791 28 A CB 0.112 19.139 19.000 0.045 0.000 1.029 28 A HN 0.282 nan 8.150 nan 0.000 0.489 29 E N 0.999 121.226 120.200 0.045 0.000 2.392 29 E HA 0.191 4.540 4.350 -0.002 0.000 0.264 29 E C 0.118 176.916 176.600 0.330 0.000 1.024 29 E CA 0.292 56.779 56.400 0.144 0.000 0.903 29 E CB 0.619 30.383 29.700 0.108 0.000 0.963 29 E HN 0.517 nan 8.360 nan 0.000 0.432 30 R N 1.953 122.656 120.500 0.337 0.000 2.856 30 R HA 0.506 4.845 4.340 -0.002 0.000 0.258 30 R C -0.488 175.921 176.300 0.182 0.000 1.066 30 R CA -0.869 55.429 56.100 0.332 0.000 1.045 30 R CB 1.630 32.037 30.300 0.178 0.000 1.178 30 R HN 0.430 nan 8.270 nan 0.000 0.499 31 K N 1.321 121.718 120.400 -0.005 0.000 2.579 31 K HA 0.142 4.460 4.320 -0.002 0.000 0.257 31 K C -1.964 174.564 176.600 -0.120 0.000 0.950 31 K CA -0.556 55.550 56.287 -0.302 0.000 0.862 31 K CB 1.600 33.453 32.500 -1.078 0.000 1.317 31 K HN 0.477 nan 8.250 nan 0.000 0.436 32 D N 4.034 124.343 120.400 -0.152 0.000 2.349 32 D HA 0.256 4.895 4.640 -0.002 0.000 0.232 32 D C -0.953 175.315 176.300 -0.052 0.000 1.071 32 D CA 0.051 53.988 54.000 -0.106 0.000 0.832 32 D CB 1.825 42.487 40.800 -0.231 0.000 1.086 32 D HN 0.525 nan 8.370 nan 0.000 0.504 33 E N 1.549 121.823 120.200 0.123 0.000 2.352 33 E HA 0.112 4.461 4.350 -0.002 0.000 0.280 33 E C -1.123 175.628 176.600 0.252 0.000 0.930 33 E CA -0.539 55.900 56.400 0.064 0.000 0.765 33 E CB 1.316 30.889 29.700 -0.212 0.000 1.219 33 E HN 0.117 nan 8.360 nan 0.000 0.434 34 D N 2.415 122.885 120.400 0.117 0.000 2.751 34 D HA -0.207 4.432 4.640 -0.002 0.000 0.233 34 D C 0.654 177.020 176.300 0.111 0.000 1.149 34 D CA 1.815 55.886 54.000 0.118 0.000 0.682 34 D CB -1.408 39.489 40.800 0.162 0.000 1.068 34 D HN 0.958 nan 8.370 nan 0.000 0.429 35 G N -0.484 108.370 108.800 0.090 0.000 2.148 35 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.254 35 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.254 35 G C 0.427 175.385 174.900 0.095 0.000 0.981 35 G CA 0.602 45.747 45.100 0.075 0.000 0.670 35 G HN 0.892 nan 8.290 nan 0.000 0.528 36 I N -3.675 116.962 120.570 0.112 0.000 2.865 36 I HA 0.749 4.917 4.170 -0.002 0.000 0.302 36 I C -0.498 175.674 176.117 0.092 0.000 1.140 36 I CA -1.701 59.633 61.300 0.057 0.000 1.021 36 I CB 1.535 39.420 38.000 -0.191 0.000 1.233 36 I HN -0.084 nan 8.210 nan 0.000 0.427 37 H N 3.353 122.353 119.070 -0.117 0.000 2.668 37 H HA 0.404 4.958 4.556 -0.002 0.000 0.303 37 H C -1.442 173.832 175.328 -0.090 0.000 1.074 37 H CA -0.061 55.977 56.048 -0.017 0.000 1.406 37 H CB 0.480 30.256 29.762 0.024 0.000 1.442 37 H HN 0.505 nan 8.280 nan 0.000 0.482 38 W N 3.644 124.992 121.300 0.080 0.000 2.512 38 W HA 0.586 5.245 4.660 -0.002 0.000 0.335 38 W C -0.338 176.317 176.519 0.228 0.000 1.088 38 W CA -0.547 56.869 57.345 0.119 0.000 1.236 38 W CB 0.968 30.432 29.460 0.006 0.000 1.307 38 W HN 0.346 nan 8.180 nan 0.000 0.567 39 I N 2.221 123.054 120.570 0.439 0.000 2.499 39 I HA 0.206 4.374 4.170 -0.002 0.000 0.288 39 I C -0.200 175.990 176.117 0.122 0.000 1.048 39 I CA -1.323 60.147 61.300 0.283 0.000 1.062 39 I CB 1.820 39.879 38.000 0.097 0.000 1.238 39 I HN 0.244 nan 8.210 nan 0.000 0.426 40 K N 3.666 124.050 120.400 -0.028 0.000 2.350 40 K HA 0.260 4.578 4.320 -0.002 0.000 0.279 40 K C 0.030 176.544 176.600 -0.144 0.000 1.027 40 K CA 0.026 56.033 56.287 -0.467 0.000 0.969 40 K CB 0.948 32.854 32.500 -0.990 0.000 0.954 40 K HN 0.603 nan 8.250 nan 0.000 0.474 41 S N 2.196 117.884 115.700 -0.021 0.000 2.562 41 S HA 0.019 4.488 4.470 -0.002 0.000 0.275 41 S C 0.897 175.378 174.600 -0.199 0.000 1.281 41 S CA -0.537 57.697 58.200 0.058 0.000 1.045 41 S CB 1.169 64.514 63.200 0.242 0.000 0.962 41 S HN 0.761 nan 8.310 nan 0.000 0.503 42 Q N 2.983 122.481 119.800 -0.503 0.000 2.432 42 Q HA -0.002 4.337 4.340 -0.002 0.000 0.205 42 Q C 0.638 176.293 176.000 -0.576 0.000 0.945 42 Q CA 0.643 56.071 55.803 -0.625 0.000 0.924 42 Q CB -0.135 28.103 28.738 -0.833 0.000 1.016 42 Q HN 0.919 nan 8.270 nan 0.000 0.503 43 W N 1.920 123.182 121.300 -0.064 0.000 2.576 43 W HA 0.046 4.704 4.660 -0.003 0.000 0.275 43 W C 1.123 177.603 176.519 -0.065 0.000 1.241 43 W CA 0.656 57.933 57.345 -0.112 0.000 1.328 43 W CB 0.368 29.692 29.460 -0.227 0.000 1.092 43 W HN 0.368 nan 8.180 nan 0.000 0.586 44 D N -2.275 118.219 120.400 0.157 0.000 2.510 44 D HA 0.155 4.794 4.640 -0.002 0.000 0.234 44 D C 1.611 177.939 176.300 0.047 0.000 1.178 44 D CA 0.412 54.487 54.000 0.124 0.000 0.816 44 D CB -0.259 40.659 40.800 0.196 0.000 1.143 44 D HN 0.081 nan 8.370 nan 0.000 0.526 45 G N 1.030 109.816 108.800 -0.023 0.000 2.198 45 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 45 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 45 G C 0.028 174.800 174.900 -0.214 0.000 1.025 45 G CA 0.464 45.478 45.100 -0.144 0.000 0.769 45 G HN 0.445 nan 8.290 nan 0.000 0.507 46 K N -1.301 119.048 120.400 -0.085 0.000 2.123 46 K HA 0.491 4.809 4.320 -0.002 0.000 0.248 46 K C -0.322 176.134 176.600 -0.239 0.000 0.969 46 K CA -0.880 55.319 56.287 -0.148 0.000 0.882 46 K CB 1.117 33.597 32.500 -0.032 0.000 1.080 46 K HN 0.177 nan 8.250 nan 0.000 0.441 47 W N 1.440 122.666 121.300 -0.123 0.000 2.322 47 W HA 0.249 4.908 4.660 -0.002 0.000 0.307 47 W C -0.519 176.024 176.519 0.039 0.000 1.220 47 W CA -0.291 57.048 57.345 -0.009 0.000 1.210 47 W CB 0.453 29.815 29.460 -0.163 0.000 1.223 47 W HN 0.386 nan 8.180 nan 0.000 0.511 48 Y N 3.689 124.258 120.300 0.447 0.000 2.409 48 Y HA 0.374 4.922 4.550 -0.002 0.000 0.343 48 Y C -1.954 173.967 175.900 0.036 0.000 0.973 48 Y CA -3.012 55.221 58.100 0.220 0.000 1.064 48 Y CB 1.365 39.641 38.460 -0.307 0.000 1.207 48 Y HN 0.152 nan 8.280 nan 0.000 0.452 49 P HA 0.012 nan 4.420 nan 0.000 0.269 49 P C 0.598 177.978 177.300 0.134 0.000 1.215 49 P CA 0.009 62.942 63.100 -0.278 0.000 0.780 49 P CB 0.985 32.500 31.700 -0.308 0.000 0.898 50 E N 1.917 122.167 120.200 0.084 0.000 2.072 50 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 50 E C -0.066 176.761 176.600 0.378 0.000 0.985 50 E CA 1.032 57.575 56.400 0.239 0.000 0.801 50 E CB 0.108 29.897 29.700 0.149 0.000 0.750 50 E HN 0.386 nan 8.360 nan 0.000 0.452 51 K N 0.587 121.127 120.400 0.234 0.000 2.276 51 K HA 0.038 4.357 4.320 -0.002 0.000 0.283 51 K C 0.460 177.182 176.600 0.202 0.000 1.044 51 K CA -0.433 55.983 56.287 0.216 0.000 0.944 51 K CB 0.712 33.254 32.500 0.070 0.000 1.012 51 K HN 0.048 nan 8.250 nan 0.000 0.472 52 F N 2.863 122.791 119.950 -0.037 0.000 2.216 52 F HA -0.238 4.288 4.527 -0.002 0.000 0.300 52 F C 2.222 177.906 175.800 -0.195 0.000 1.085 52 F CA 1.940 59.653 58.000 -0.479 0.000 1.326 52 F CB -0.168 38.610 39.000 -0.370 0.000 1.027 52 F HN 0.638 nan 8.300 nan 0.000 0.497 53 S N -0.600 115.031 115.700 -0.115 0.000 2.400 53 S HA -0.216 4.253 4.470 -0.002 0.000 0.232 53 S C 1.732 176.222 174.600 -0.183 0.000 1.025 53 S CA 1.512 59.615 58.200 -0.161 0.000 0.993 53 S CB -0.715 62.463 63.200 -0.036 0.000 0.808 53 S HN 0.432 nan 8.310 nan 0.000 0.478 54 D N 0.118 120.439 120.400 -0.132 0.000 2.183 54 D HA -0.007 4.632 4.640 -0.002 0.000 0.203 54 D C 1.540 177.766 176.300 -0.123 0.000 0.969 54 D CA 0.853 54.776 54.000 -0.129 0.000 0.842 54 D CB -0.451 40.264 40.800 -0.141 0.000 0.957 54 D HN 0.572 nan 8.370 nan 0.000 0.484 55 Y N 1.540 121.687 120.300 -0.255 0.000 2.181 55 Y HA -0.141 4.407 4.550 -0.002 0.000 0.288 55 Y C 2.148 177.957 175.900 -0.151 0.000 1.146 55 Y CA 1.242 59.251 58.100 -0.151 0.000 1.164 55 Y CB -0.268 38.035 38.460 -0.261 0.000 0.982 55 Y HN -0.104 nan 8.280 nan 0.000 0.515 56 L N 0.266 121.309 121.223 -0.300 0.000 2.083 56 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 56 L C 2.219 178.963 176.870 -0.210 0.000 1.083 56 L CA 1.793 56.464 54.840 -0.282 0.000 0.752 56 L CB -0.511 41.346 42.059 -0.337 0.000 0.899 56 L HN 0.244 nan 8.230 nan 0.000 0.433 57 R N -0.163 120.222 120.500 -0.192 0.000 2.319 57 R HA 0.044 4.383 4.340 -0.002 0.000 0.204 57 R C 1.476 177.668 176.300 -0.180 0.000 0.954 57 R CA 0.488 56.492 56.100 -0.159 0.000 1.066 57 R CB -0.196 30.031 30.300 -0.122 0.000 0.991 57 R HN 0.338 nan 8.270 nan 0.000 0.486 58 L N -0.339 120.736 121.223 -0.248 0.000 2.575 58 L HA 0.186 4.524 4.340 -0.002 0.000 0.228 58 L C 0.530 177.043 176.870 -0.595 0.000 1.075 58 L CA 0.101 54.728 54.840 -0.355 0.000 0.867 58 L CB 0.377 42.236 42.059 -0.334 0.000 1.097 58 L HN 0.331 nan 8.230 nan 0.000 0.485 59 H N 1.575 120.438 119.070 -0.346 0.000 2.317 59 H HA 0.246 4.801 4.556 -0.002 0.000 0.231 59 H C -0.578 174.625 175.328 -0.208 0.000 1.442 59 H CA -0.299 55.579 56.048 -0.283 0.000 1.336 59 H CB 0.312 29.847 29.762 -0.379 0.000 1.533 59 H HN 0.263 nan 8.280 nan 0.000 0.522 60 K N 0.904 121.231 120.400 -0.123 0.000 2.087 60 K HA 0.448 4.767 4.320 -0.002 0.000 0.255 60 K C -0.078 176.444 176.600 -0.130 0.000 0.988 60 K CA -0.790 55.418 56.287 -0.132 0.000 0.915 60 K CB 1.748 34.158 32.500 -0.150 0.000 1.043 60 K HN 0.050 nan 8.250 nan 0.000 0.457 61 I N 1.836 122.301 120.570 -0.176 0.000 2.529 61 I HA 0.011 4.180 4.170 -0.002 0.000 0.284 61 I C -0.535 175.471 176.117 -0.186 0.000 1.082 61 I CA -0.486 60.698 61.300 -0.193 0.000 1.406 61 I CB 1.284 39.098 38.000 -0.309 0.000 1.405 61 I HN 0.295 nan 8.210 nan 0.000 0.548 62 V N 7.177 127.009 119.914 -0.136 0.000 2.357 62 V HA 0.251 4.369 4.120 -0.002 0.000 0.284 62 V C 0.039 176.077 176.094 -0.093 0.000 1.018 62 V CA -1.012 61.217 62.300 -0.117 0.000 0.841 62 V CB 1.194 32.952 31.823 -0.107 0.000 0.991 62 V HN 0.601 nan 8.190 nan 0.000 0.437 63 K N 5.304 125.655 120.400 -0.081 0.000 2.339 63 K HA 0.459 4.777 4.320 -0.002 0.000 0.286 63 K C -0.517 176.064 176.600 -0.031 0.000 1.050 63 K CA -0.066 56.199 56.287 -0.035 0.000 0.956 63 K CB 1.006 33.497 32.500 -0.015 0.000 0.990 63 K HN 0.547 nan 8.250 nan 0.000 0.475 64 I N 6.486 127.046 120.570 -0.015 0.000 2.301 64 I HA 0.134 4.303 4.170 -0.002 0.000 0.292 64 I C -1.684 174.441 176.117 0.013 0.000 1.046 64 I CA -2.165 59.128 61.300 -0.012 0.000 1.282 64 I CB 0.649 38.644 38.000 -0.009 0.000 1.409 64 I HN 0.399 nan 8.210 nan 0.000 0.484 65 P HA 0.036 nan 4.420 nan 0.000 0.274 65 P C -0.783 176.538 177.300 0.036 0.000 1.237 65 P CA -0.440 62.674 63.100 0.024 0.000 0.793 65 P CB 0.668 32.379 31.700 0.018 0.000 0.977 66 N N 1.844 120.566 118.700 0.037 0.000 2.420 66 N HA 0.027 4.766 4.740 -0.002 0.000 0.262 66 N C -0.519 175.021 175.510 0.049 0.000 1.144 66 N CA -0.218 52.854 53.050 0.037 0.000 0.952 66 N CB -0.122 38.383 38.487 0.032 0.000 1.081 66 N HN 0.266 nan 8.380 nan 0.000 0.480 67 N N 1.937 120.672 118.700 0.058 0.000 2.617 67 N HA 0.221 4.960 4.740 -0.002 0.000 0.263 67 N C -0.965 174.601 175.510 0.094 0.000 1.074 67 N CA -0.465 52.651 53.050 0.110 0.000 0.841 67 N CB 1.215 39.799 38.487 0.161 0.000 1.221 67 N HN 0.309 nan 8.380 nan 0.000 0.529 68 S N 1.224 116.987 115.700 0.105 0.000 2.520 68 S HA 0.091 4.560 4.470 -0.002 0.000 0.219 68 S C 0.742 175.522 174.600 0.299 0.000 1.028 68 S CA -0.133 58.127 58.200 0.100 0.000 0.921 68 S CB 0.519 63.737 63.200 0.030 0.000 0.844 68 S HN 0.449 nan 8.310 nan 0.000 0.495 69 D N 2.393 122.924 120.400 0.218 0.000 2.091 69 D HA 0.015 4.653 4.640 -0.002 0.000 0.199 69 D C 0.475 176.844 176.300 0.115 0.000 0.980 69 D CA 1.088 55.176 54.000 0.147 0.000 0.831 69 D CB 0.140 40.991 40.800 0.085 0.000 0.987 69 D HN 0.210 nan 8.370 nan 0.000 0.460 70 K N 1.669 122.133 120.400 0.106 0.000 2.357 70 K HA 0.219 4.538 4.320 -0.002 0.000 0.251 70 K C -2.166 174.247 176.600 -0.312 0.000 1.069 70 K CA -1.579 54.677 56.287 -0.052 0.000 0.994 70 K CB 1.871 34.369 32.500 -0.004 0.000 1.411 70 K HN 0.030 nan 8.250 nan 0.000 0.450 71 P HA -0.152 nan 4.420 nan 0.000 0.222 71 P C 0.341 177.376 177.300 -0.441 0.000 1.147 71 P CA 1.137 63.495 63.100 -1.236 0.000 0.790 71 P CB 0.447 31.622 31.700 -0.875 0.000 0.780 72 E N 0.318 120.386 120.200 -0.219 0.000 2.150 72 E HA -0.066 4.282 4.350 -0.002 0.000 0.193 72 E C 0.967 177.584 176.600 0.030 0.000 0.985 72 E CA 0.620 56.986 56.400 -0.057 0.000 0.814 72 E CB -0.776 28.901 29.700 -0.040 0.000 0.752 72 E HN 0.307 nan 8.360 nan 0.000 0.466 73 L N 2.515 123.724 121.223 -0.023 0.000 2.423 73 L HA 0.191 4.530 4.340 -0.002 0.000 0.249 73 L C 0.411 177.269 176.870 -0.021 0.000 1.276 73 L CA -0.530 54.276 54.840 -0.056 0.000 1.199 73 L CB -0.418 41.626 42.059 -0.025 0.000 1.407 73 L HN 0.170 nan 8.230 nan 0.000 0.410 74 F N -0.738 119.206 119.950 -0.010 0.000 2.269 74 F HA -0.178 4.347 4.527 -0.002 0.000 0.301 74 F C 2.081 177.977 175.800 0.160 0.000 1.082 74 F CA 0.670 58.669 58.000 -0.002 0.000 1.360 74 F CB -0.560 38.246 39.000 -0.323 0.000 1.041 74 F HN 0.303 nan 8.300 nan 0.000 0.512 75 Q N 0.575 120.122 119.800 -0.422 0.000 2.197 75 Q HA -0.159 4.179 4.340 -0.002 0.000 0.207 75 Q C 1.767 178.017 176.000 0.417 0.000 0.984 75 Q CA 2.411 58.326 55.803 0.186 0.000 0.869 75 Q CB -0.389 28.331 28.738 -0.030 0.000 0.906 75 Q HN 0.736 nan 8.270 nan 0.000 0.426 76 T N -4.680 110.015 114.554 0.235 0.000 3.004 76 T HA 0.048 4.397 4.350 -0.002 0.000 0.266 76 T C 0.077 174.911 174.700 0.223 0.000 0.986 76 T CA -0.495 61.733 62.100 0.214 0.000 0.902 76 T CB -0.134 68.804 68.868 0.117 0.000 1.118 76 T HN 0.110 nan 8.240 nan 0.000 0.522 77 Y N 3.395 123.784 120.300 0.148 0.000 2.544 77 Y HA 0.410 4.958 4.550 -0.002 0.000 0.330 77 Y C -0.074 175.899 175.900 0.122 0.000 1.136 77 Y CA -0.499 57.672 58.100 0.120 0.000 1.417 77 Y CB 0.324 38.853 38.460 0.115 0.000 1.229 77 Y HN 0.044 nan 8.280 nan 0.000 0.532 78 K N 5.012 125.007 120.400 -0.676 0.000 2.507 78 K HA 0.100 4.418 4.320 -0.002 0.000 0.251 78 K C -1.367 174.748 176.600 -0.808 0.000 0.943 78 K CA -0.911 55.031 56.287 -0.575 0.000 0.794 78 K CB 1.598 33.961 32.500 -0.230 0.000 1.188 78 K HN 0.485 nan 8.250 nan 0.000 0.428 79 D N 3.261 123.279 120.400 -0.636 0.000 2.801 79 D HA 0.042 4.680 4.640 -0.002 0.000 0.232 79 D C 0.539 176.736 176.300 -0.171 0.000 1.128 79 D CA 0.325 54.115 54.000 -0.350 0.000 1.003 79 D CB 0.308 41.045 40.800 -0.105 0.000 1.110 79 D HN 0.349 nan 8.370 nan 0.000 0.477 80 K N -0.032 120.267 120.400 -0.169 0.000 2.155 80 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 80 K C 1.112 177.678 176.600 -0.056 0.000 1.052 80 K CA 0.603 56.831 56.287 -0.099 0.000 0.948 80 K CB 0.258 32.707 32.500 -0.086 0.000 0.728 80 K HN 0.183 nan 8.250 nan 0.000 0.448 81 N N 1.073 119.750 118.700 -0.038 0.000 2.446 81 N HA -0.086 4.653 4.740 -0.002 0.000 0.179 81 N C 0.301 175.807 175.510 -0.008 0.000 1.054 81 N CA 0.439 53.480 53.050 -0.014 0.000 0.905 81 N CB -0.162 38.327 38.487 0.004 0.000 0.973 81 N HN 0.086 nan 8.380 nan 0.000 0.448 82 N N 1.951 120.647 118.700 -0.007 0.000 2.482 82 N HA 0.074 4.813 4.740 -0.002 0.000 0.242 82 N C 0.721 176.222 175.510 -0.016 0.000 1.100 82 N CA 0.049 53.098 53.050 -0.002 0.000 0.946 82 N CB 0.416 38.912 38.487 0.015 0.000 1.227 82 N HN -0.037 nan 8.380 nan 0.000 0.508 83 K N 2.149 122.538 120.400 -0.018 0.000 2.209 83 K HA -0.081 4.238 4.320 -0.002 0.000 0.204 83 K C 1.279 177.861 176.600 -0.029 0.000 1.048 83 K CA 0.927 57.197 56.287 -0.028 0.000 0.940 83 K CB 0.223 32.706 32.500 -0.029 0.000 0.729 83 K HN 0.512 nan 8.250 nan 0.000 0.451 84 R N 0.495 120.983 120.500 -0.020 0.000 2.115 84 R HA -0.080 4.259 4.340 -0.002 0.000 0.230 84 R C 2.481 178.773 176.300 -0.014 0.000 1.111 84 R CA 1.642 57.731 56.100 -0.017 0.000 0.976 84 R CB -0.185 30.109 30.300 -0.010 0.000 0.870 84 R HN 0.212 nan 8.270 nan 0.000 0.445 85 S N 0.126 115.819 115.700 -0.012 0.000 2.496 85 S HA 0.068 4.537 4.470 -0.002 0.000 0.224 85 S C 0.784 175.374 174.600 -0.017 0.000 0.996 85 S CA 0.017 58.210 58.200 -0.011 0.000 0.927 85 S CB 0.180 63.375 63.200 -0.009 0.000 0.774 85 S HN -0.010 nan 8.310 nan 0.000 0.524 86 R N 1.641 122.126 120.500 -0.026 0.000 2.308 86 R HA 0.245 4.583 4.340 -0.002 0.000 0.305 86 R C -0.823 175.470 176.300 -0.012 0.000 1.053 86 R CA -0.720 55.362 56.100 -0.030 0.000 0.957 86 R CB -0.001 30.270 30.300 -0.049 0.000 1.022 86 R HN 0.479 nan 8.270 nan 0.000 0.461 87 Y N 3.488 123.713 120.300 -0.125 0.000 2.605 87 Y HA -0.047 4.502 4.550 -0.002 0.000 0.336 87 Y C 1.194 177.026 175.900 -0.113 0.000 1.111 87 Y CA 0.273 58.298 58.100 -0.124 0.000 1.422 87 Y CB 0.223 38.572 38.460 -0.184 0.000 1.193 87 Y HN 0.814 nan 8.280 nan 0.000 0.526 88 M N 5.687 124.921 119.600 -0.610 0.000 2.393 88 M HA -0.294 4.184 4.480 -0.002 0.000 0.201 88 M C 0.993 177.141 176.300 -0.255 0.000 0.403 88 M CA 1.565 56.552 55.300 -0.522 0.000 0.471 88 M CB -1.297 30.821 32.600 -0.803 0.000 1.669 88 M HN 1.271 nan 8.290 nan 0.000 0.864 89 G N -0.276 108.425 108.800 -0.166 0.000 2.175 89 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.265 89 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.265 89 G C -0.005 174.848 174.900 -0.078 0.000 0.979 89 G CA 0.448 45.489 45.100 -0.098 0.000 0.663 89 G HN 0.590 nan 8.290 nan 0.000 0.533 90 L N 1.244 122.415 121.223 -0.087 0.000 2.315 90 L HA 0.257 4.596 4.340 -0.002 0.000 0.283 90 L C -0.205 176.626 176.870 -0.065 0.000 1.089 90 L CA -1.853 52.950 54.840 -0.062 0.000 0.833 90 L CB 1.081 43.103 42.059 -0.062 0.000 1.170 90 L HN -0.063 nan 8.230 nan 0.000 0.442 91 P HA -0.164 nan 4.420 nan 0.000 0.215 91 P C 0.665 177.920 177.300 -0.074 0.000 1.153 91 P CA 1.343 64.409 63.100 -0.057 0.000 0.853 91 P CB 0.197 31.873 31.700 -0.040 0.000 0.788 92 N N -0.471 118.185 118.700 -0.074 0.000 2.459 92 N HA 0.011 4.749 4.740 -0.002 0.000 0.181 92 N C 0.748 176.170 175.510 -0.146 0.000 1.046 92 N CA 0.621 53.619 53.050 -0.087 0.000 0.904 92 N CB -0.254 38.202 38.487 -0.052 0.000 0.964 92 N HN 0.282 nan 8.380 nan 0.000 0.444 93 L N 1.034 122.146 121.223 -0.184 0.000 2.329 93 L HA 0.378 4.717 4.340 -0.002 0.000 0.279 93 L C 0.241 177.029 176.870 -0.136 0.000 1.014 93 L CA -1.008 53.675 54.840 -0.261 0.000 0.814 93 L CB 1.910 43.701 42.059 -0.446 0.000 1.257 93 L HN -0.013 nan 8.230 nan 0.000 0.424 94 K N 2.751 123.069 120.400 -0.137 0.000 2.138 94 K HA 0.483 4.801 4.320 -0.002 0.000 0.263 94 K C -0.304 176.285 176.600 -0.018 0.000 0.965 94 K CA -0.897 55.350 56.287 -0.067 0.000 0.868 94 K CB 2.091 34.547 32.500 -0.072 0.000 1.083 94 K HN 0.486 nan 8.250 nan 0.000 0.443 95 R N 1.348 121.868 120.500 0.033 0.000 2.698 95 R HA 0.034 4.372 4.340 -0.002 0.000 0.266 95 R C -0.353 175.966 176.300 0.032 0.000 1.026 95 R CA 0.266 56.413 56.100 0.079 0.000 1.102 95 R CB 0.439 30.767 30.300 0.045 0.000 0.978 95 R HN 0.849 nan 8.270 nan 0.000 0.436 96 A N 3.325 126.177 122.820 0.054 0.000 2.445 96 A HA 0.097 4.415 4.320 -0.002 0.000 0.242 96 A C 0.234 177.825 177.584 0.012 0.000 1.075 96 A CA -0.059 51.987 52.037 0.016 0.000 0.777 96 A CB 0.202 19.220 19.000 0.031 0.000 1.013 96 A HN 1.018 nan 8.150 nan 0.000 0.493 97 N N -0.949 117.751 118.700 -0.001 0.000 2.776 97 N HA -0.145 4.593 4.740 -0.002 0.000 0.250 97 N C -0.485 175.020 175.510 -0.007 0.000 1.112 97 N CA 1.162 54.211 53.050 -0.002 0.000 0.733 97 N CB -1.499 36.991 38.487 0.006 0.000 1.097 97 N HN 0.700 nan 8.380 nan 0.000 0.558 98 I N 1.323 121.884 120.570 -0.015 0.000 2.471 98 I HA 0.012 4.180 4.170 -0.002 0.000 0.286 98 I C 0.939 177.032 176.117 -0.040 0.000 1.079 98 I CA -0.127 61.158 61.300 -0.024 0.000 1.398 98 I CB 0.562 38.546 38.000 -0.026 0.000 1.403 98 I HN -0.264 nan 8.210 nan 0.000 0.530 99 K N 5.472 125.849 120.400 -0.038 0.000 2.383 99 K HA 0.149 4.468 4.320 -0.002 0.000 0.286 99 K C 0.216 176.746 176.600 -0.117 0.000 1.051 99 K CA -0.172 56.084 56.287 -0.052 0.000 0.974 99 K CB 0.422 32.905 32.500 -0.029 0.000 0.968 99 K HN 0.662 nan 8.250 nan 0.000 0.475 100 T N 0.381 114.803 114.554 -0.221 0.000 2.889 100 T HA 0.153 4.502 4.350 -0.002 0.000 0.291 100 T C 0.301 174.717 174.700 -0.473 0.000 0.995 100 T CA -0.876 60.964 62.100 -0.433 0.000 1.092 100 T CB 1.027 69.408 68.868 -0.811 0.000 0.954 100 T HN 0.327 nan 8.240 nan 0.000 0.506 101 Q N 2.416 121.994 119.800 -0.370 0.000 2.566 101 Q HA 0.131 4.470 4.340 -0.002 0.000 0.221 101 Q C -1.033 174.824 176.000 -0.238 0.000 1.195 101 Q CA -0.142 55.526 55.803 -0.225 0.000 0.967 101 Q CB 0.293 28.953 28.738 -0.129 0.000 1.337 101 Q HN 0.720 nan 8.270 nan 0.000 0.553 102 W N 2.851 124.094 121.300 -0.095 0.000 2.565 102 W HA 0.020 4.678 4.660 -0.002 0.000 0.325 102 W C 1.297 177.735 176.519 -0.135 0.000 1.408 102 W CA -0.171 57.094 57.345 -0.134 0.000 1.350 102 W CB 0.448 29.828 29.460 -0.133 0.000 1.426 102 W HN 0.354 nan 8.180 nan 0.000 0.538 103 T N 0.028 114.605 114.554 0.039 0.000 2.881 103 T HA 0.268 4.617 4.350 -0.002 0.000 0.278 103 T C 1.384 176.086 174.700 0.003 0.000 0.982 103 T CA -0.753 61.341 62.100 -0.010 0.000 0.989 103 T CB 1.667 70.490 68.868 -0.075 0.000 1.058 103 T HN 0.487 nan 8.240 nan 0.000 0.529 104 R N 0.408 120.907 120.500 -0.002 0.000 2.081 104 R HA -0.098 4.240 4.340 -0.002 0.000 0.235 104 R C 2.138 178.441 176.300 0.004 0.000 1.131 104 R CA 1.759 57.861 56.100 0.004 0.000 0.960 104 R CB -0.579 29.727 30.300 0.010 0.000 0.856 104 R HN 0.857 nan 8.270 nan 0.000 0.436 105 E N 0.058 120.252 120.200 -0.010 0.000 2.033 105 E HA -0.239 4.110 4.350 -0.002 0.000 0.199 105 E C 2.167 178.705 176.600 -0.103 0.000 1.011 105 E CA 1.862 58.276 56.400 0.023 0.000 0.815 105 E CB -0.188 29.587 29.700 0.125 0.000 0.755 105 E HN 0.344 nan 8.360 nan 0.000 0.451 106 M N 0.437 119.747 119.600 -0.483 0.000 2.082 106 M HA -0.203 4.276 4.480 -0.002 0.000 0.258 106 M C 2.513 178.915 176.300 0.169 0.000 1.069 106 M CA 1.323 56.247 55.300 -0.628 0.000 1.102 106 M CB -0.483 31.771 32.600 -0.576 0.000 1.336 106 M HN 0.034 nan 8.290 nan 0.000 0.404 107 V N 0.386 120.399 119.914 0.165 0.000 2.287 107 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 107 V C 2.118 178.324 176.094 0.187 0.000 1.053 107 V CA 1.993 64.326 62.300 0.055 0.000 1.027 107 V CB -0.822 30.924 31.823 -0.130 0.000 0.646 107 V HN 0.488 nan 8.190 nan 0.000 0.447 108 E N -0.264 120.030 120.200 0.156 0.000 2.058 108 E HA -0.289 4.059 4.350 -0.002 0.000 0.194 108 E C 2.270 179.036 176.600 0.277 0.000 0.997 108 E CA 1.567 58.072 56.400 0.175 0.000 0.801 108 E CB -0.100 29.677 29.700 0.129 0.000 0.746 108 E HN 0.597 nan 8.360 nan 0.000 0.450 109 E N 0.251 120.682 120.200 0.386 0.000 2.072 109 E HA -0.184 4.164 4.350 -0.002 0.000 0.191 109 E C 1.569 178.575 176.600 0.677 0.000 0.985 109 E CA 1.112 57.849 56.400 0.563 0.000 0.801 109 E CB -0.301 29.853 29.700 0.757 0.000 0.750 109 E HN 0.327 nan 8.360 nan 0.000 0.452 110 W N 1.442 123.111 121.300 0.614 0.000 2.333 110 W HA -0.195 4.463 4.660 -0.002 0.000 0.316 110 W C 1.934 178.632 176.519 0.298 0.000 1.215 110 W CA 2.236 59.914 57.345 0.555 0.000 1.278 110 W CB -0.123 29.678 29.460 0.569 0.000 1.154 110 W HN -0.031 nan 8.180 nan 0.000 0.486 111 K N 0.132 120.847 120.400 0.525 0.000 2.103 111 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 111 K C 2.090 178.718 176.600 0.046 0.000 1.048 111 K CA 1.762 58.201 56.287 0.254 0.000 0.930 111 K CB -0.414 32.235 32.500 0.248 0.000 0.716 111 K HN 0.155 nan 8.250 nan 0.000 0.444 112 K N 0.896 121.366 120.400 0.116 0.000 2.009 112 K HA -0.186 4.132 4.320 -0.002 0.000 0.210 112 K C 2.163 178.783 176.600 0.033 0.000 1.049 112 K CA 1.860 58.188 56.287 0.068 0.000 0.929 112 K CB -0.163 32.399 32.500 0.103 0.000 0.714 112 K HN 0.174 nan 8.250 nan 0.000 0.440 113 C N 0.847 120.173 119.300 0.045 0.000 2.413 113 C HA -0.054 4.405 4.460 -0.002 0.000 0.277 113 C C 2.741 177.269 174.990 -0.770 0.000 1.265 113 C CA 0.499 59.416 59.018 -0.169 0.000 1.752 113 C CB -1.024 26.615 27.740 -0.168 0.000 1.998 113 C HN 0.538 nan 8.230 nan 0.000 0.489 114 R N 1.727 121.635 120.500 -0.986 0.000 2.096 114 R HA -0.157 4.181 4.340 -0.002 0.000 0.240 114 R C 0.614 176.713 176.300 -0.335 0.000 1.139 114 R CA 2.483 58.005 56.100 -0.962 0.000 0.952 114 R CB -0.580 29.315 30.300 -0.676 0.000 0.854 114 R HN 0.707 nan 8.270 nan 0.000 0.436 115 D N -1.155 119.136 120.400 -0.181 0.000 2.593 115 D HA 0.104 4.743 4.640 -0.002 0.000 0.241 115 D C -0.848 175.426 176.300 -0.043 0.000 1.257 115 D CA -0.360 53.604 54.000 -0.061 0.000 0.828 115 D CB 0.508 41.292 40.800 -0.026 0.000 1.049 115 D HN -0.035 nan 8.370 nan 0.000 0.490 116 D N 0.647 121.014 120.400 -0.056 0.000 2.429 116 D HA 0.117 4.756 4.640 -0.002 0.000 0.255 116 D C 0.545 176.842 176.300 -0.004 0.000 1.257 116 D CA -0.565 53.433 54.000 -0.003 0.000 0.890 116 D CB 0.337 41.165 40.800 0.047 0.000 1.267 116 D HN 0.144 nan 8.370 nan 0.000 0.521 117 I N 1.900 122.382 120.570 -0.146 0.000 2.286 117 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 117 I C 1.450 177.574 176.117 0.011 0.000 1.115 117 I CA 1.058 62.198 61.300 -0.267 0.000 1.392 117 I CB 0.423 38.154 38.000 -0.449 0.000 1.065 117 I HN 0.191 nan 8.210 nan 0.000 0.418 118 V N 0.451 120.380 119.914 0.025 0.000 2.343 118 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 118 V C 2.231 178.380 176.094 0.092 0.000 1.051 118 V CA 2.299 64.626 62.300 0.046 0.000 1.036 118 V CB -0.990 30.852 31.823 0.032 0.000 0.654 118 V HN 0.585 nan 8.190 nan 0.000 0.451 119 Y N 0.315 120.638 120.300 0.037 0.000 2.145 119 Y HA -0.289 4.259 4.550 -0.002 0.000 0.286 119 Y C 2.261 178.239 175.900 0.131 0.000 1.145 119 Y CA 1.858 59.997 58.100 0.064 0.000 1.148 119 Y CB -0.544 37.964 38.460 0.079 0.000 0.981 119 Y HN 0.286 nan 8.280 nan 0.000 0.507 120 F N 0.652 120.619 119.950 0.028 0.000 2.095 120 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 120 F C 2.264 178.082 175.800 0.030 0.000 1.104 120 F CA 2.048 60.087 58.000 0.066 0.000 1.232 120 F CB -0.714 38.307 39.000 0.035 0.000 0.987 120 F HN 0.064 nan 8.300 nan 0.000 0.475 121 A N -0.145 122.618 122.820 -0.096 0.000 1.969 121 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 121 A C 2.080 179.528 177.584 -0.226 0.000 1.169 121 A CA 1.716 53.640 52.037 -0.189 0.000 0.635 121 A CB -0.741 18.256 19.000 -0.005 0.000 0.810 121 A HN 0.597 nan 8.150 nan 0.000 0.445 122 E N -1.206 118.867 120.200 -0.212 0.000 2.371 122 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 122 E C 1.331 177.732 176.600 -0.332 0.000 1.012 122 E CA 1.141 57.414 56.400 -0.212 0.000 0.860 122 E CB 0.140 29.757 29.700 -0.138 0.000 0.811 122 E HN 0.637 nan 8.360 nan 0.000 0.502 123 T N -1.132 113.109 114.554 -0.521 0.000 3.038 123 T HA 0.060 4.409 4.350 -0.002 0.000 0.244 123 T C 1.027 175.255 174.700 -0.787 0.000 1.016 123 T CA 0.327 61.971 62.100 -0.760 0.000 1.098 123 T CB 0.087 68.208 68.868 -1.244 0.000 0.954 123 T HN 0.162 nan 8.240 nan 0.000 0.469 124 Y N 0.197 120.267 120.300 -0.383 0.000 2.467 124 Y HA 0.352 4.901 4.550 -0.002 0.000 0.259 124 Y C 0.964 176.668 175.900 -0.327 0.000 1.084 124 Y CA -1.082 56.827 58.100 -0.319 0.000 1.275 124 Y CB 0.391 38.664 38.460 -0.312 0.000 1.208 124 Y HN 0.082 nan 8.280 nan 0.000 0.511 125 C N 2.210 121.333 119.300 -0.295 0.000 2.585 125 C HA 0.717 5.176 4.460 -0.002 0.000 0.406 125 C C 0.820 175.756 174.990 -0.091 0.000 1.312 125 C CA -0.571 58.337 59.018 -0.183 0.000 1.924 125 C CB -1.010 26.613 27.740 -0.196 0.000 2.578 125 C HN 0.406 nan 8.230 nan 0.000 0.580 126 A N 2.913 125.716 122.820 -0.027 0.000 2.530 126 A HA 0.901 5.219 4.320 -0.002 0.000 0.288 126 A C 0.113 177.718 177.584 0.034 0.000 1.172 126 A CA -0.582 51.457 52.037 0.002 0.000 0.733 126 A CB 0.850 19.859 19.000 0.014 0.000 1.320 126 A HN 1.019 nan 8.150 nan 0.000 0.419 127 I N -4.127 116.476 120.570 0.055 0.000 4.655 127 I HA 0.321 4.490 4.170 -0.002 0.000 0.333 127 I C -0.025 176.142 176.117 0.082 0.000 1.312 127 I CA 0.323 61.667 61.300 0.072 0.000 1.270 127 I CB 0.471 38.523 38.000 0.085 0.000 1.318 127 I HN 0.488 nan 8.210 nan 0.000 0.456 128 T N 1.988 116.597 114.554 0.092 0.000 2.260 128 T HA -0.253 4.096 4.350 -0.002 0.000 0.543 128 T C -0.340 174.427 174.700 0.111 0.000 0.855 128 T CA 1.003 63.159 62.100 0.093 0.000 2.888 128 T CB -1.862 67.042 68.868 0.059 0.000 1.762 128 T HN 0.789 nan 8.240 nan 0.000 0.477 129 H N 1.913 121.013 119.070 0.050 0.000 2.467 129 H HA 0.603 5.158 4.556 -0.002 0.000 0.331 129 H C 1.263 176.579 175.328 -0.019 0.000 1.120 129 H CA -0.689 55.380 56.048 0.035 0.000 1.270 129 H CB 0.683 30.508 29.762 0.105 0.000 1.466 129 H HN 0.519 nan 8.280 nan 0.000 0.504 130 I N 2.479 122.848 120.570 -0.336 0.000 2.493 130 I HA -0.183 3.986 4.170 -0.002 0.000 0.254 130 I C 0.500 176.553 176.117 -0.107 0.000 1.160 130 I CA 1.479 62.663 61.300 -0.192 0.000 1.445 130 I CB 0.182 38.043 38.000 -0.230 0.000 1.086 130 I HN 0.693 nan 8.210 nan 0.000 0.433 131 D N -0.774 119.595 120.400 -0.051 0.000 2.338 131 D HA 0.000 4.639 4.640 -0.002 0.000 0.208 131 D C 0.849 176.989 176.300 -0.268 0.000 0.997 131 D CA 0.979 54.828 54.000 -0.251 0.000 0.880 131 D CB 0.240 40.690 40.800 -0.584 0.000 0.980 131 D HN 0.389 nan 8.370 nan 0.000 0.509 132 Y N -0.173 120.274 120.300 0.245 0.000 2.527 132 Y HA 0.436 4.985 4.550 -0.002 0.000 0.247 132 Y C 1.547 177.489 175.900 0.070 0.000 1.138 132 Y CA -0.206 57.932 58.100 0.065 0.000 1.228 132 Y CB 0.480 38.889 38.460 -0.085 0.000 1.252 132 Y HN -0.066 nan 8.280 nan 0.000 0.531 133 G N 0.496 109.413 108.800 0.196 0.000 2.539 133 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.256 133 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.256 133 G C -0.566 174.419 174.900 0.141 0.000 1.233 133 G CA -0.467 44.712 45.100 0.131 0.000 0.936 133 G HN 0.035 nan 8.290 nan 0.000 0.571 134 V N 1.721 121.691 119.914 0.094 0.000 2.446 134 V HA 0.430 4.549 4.120 -0.002 0.000 0.276 134 V C 1.044 177.179 176.094 0.069 0.000 1.030 134 V CA 1.151 63.498 62.300 0.077 0.000 1.033 134 V CB -0.360 31.494 31.823 0.052 0.000 0.993 134 V HN 0.936 nan 8.190 nan 0.000 0.477 135 I N 2.053 122.666 120.570 0.072 0.000 2.846 135 I HA 0.649 4.818 4.170 -0.002 0.000 0.307 135 I C -0.093 176.025 176.117 0.003 0.000 1.053 135 I CA -1.275 60.045 61.300 0.033 0.000 1.050 135 I CB 1.739 39.766 38.000 0.044 0.000 1.239 135 I HN 0.272 nan 8.210 nan 0.000 0.439 136 K N 2.345 122.721 120.400 -0.040 0.000 2.382 136 K HA 0.241 4.560 4.320 -0.002 0.000 0.275 136 K C -0.418 176.159 176.600 -0.038 0.000 1.009 136 K CA -0.437 55.810 56.287 -0.066 0.000 0.970 136 K CB 1.574 34.009 32.500 -0.109 0.000 0.934 136 K HN 0.505 nan 8.250 nan 0.000 0.479 137 V N 3.629 123.519 119.914 -0.041 0.000 2.572 137 V HA -0.048 4.071 4.120 -0.002 0.000 0.291 137 V C -0.281 175.800 176.094 -0.023 0.000 1.039 137 V CA 0.141 62.432 62.300 -0.016 0.000 1.055 137 V CB 0.708 32.521 31.823 -0.018 0.000 0.969 137 V HN 0.643 nan 8.190 nan 0.000 0.482 138 Q N 6.648 126.451 119.800 0.005 0.000 2.441 138 Q HA 0.398 4.736 4.340 -0.002 0.000 0.234 138 Q C -0.419 175.596 176.000 0.025 0.000 1.078 138 Q CA -0.155 55.658 55.803 0.018 0.000 0.907 138 Q CB 1.020 29.782 28.738 0.040 0.000 1.269 138 Q HN 0.700 nan 8.270 nan 0.000 0.502 139 L N 2.447 123.673 121.223 0.005 0.000 2.483 139 L HA 0.173 4.511 4.340 -0.002 0.000 0.275 139 L C 0.580 177.463 176.870 0.021 0.000 1.220 139 L CA 0.343 55.175 54.840 -0.013 0.000 0.833 139 L CB 0.311 42.348 42.059 -0.036 0.000 1.102 139 L HN 0.462 nan 8.230 nan 0.000 0.490 140 R N 0.762 121.252 120.500 -0.016 0.000 2.668 140 R HA 0.160 4.499 4.340 -0.002 0.000 0.279 140 R C 0.314 176.636 176.300 0.037 0.000 0.976 140 R CA -0.933 55.203 56.100 0.061 0.000 0.978 140 R CB 1.191 31.591 30.300 0.167 0.000 1.133 140 R HN 0.528 nan 8.270 nan 0.000 0.484 141 D N 1.013 121.505 120.400 0.154 0.000 2.158 141 D HA -0.228 4.410 4.640 -0.002 0.000 0.197 141 D C 1.694 178.085 176.300 0.152 0.000 0.995 141 D CA 1.783 55.875 54.000 0.154 0.000 0.846 141 D CB -0.187 40.742 40.800 0.214 0.000 0.941 141 D HN 0.637 nan 8.370 nan 0.000 0.456 142 Y N 0.804 121.180 120.300 0.128 0.000 2.242 142 Y HA -0.088 4.460 4.550 -0.002 0.000 0.291 142 Y C 2.162 178.124 175.900 0.103 0.000 1.137 142 Y CA 1.139 59.355 58.100 0.195 0.000 1.181 142 Y CB -0.702 37.871 38.460 0.188 0.000 0.989 142 Y HN -0.079 nan 8.280 nan 0.000 0.527 143 Q N 0.483 119.778 119.800 -0.841 0.000 2.046 143 Q HA -0.152 4.186 4.340 -0.002 0.000 0.200 143 Q C 2.475 178.282 176.000 -0.322 0.000 0.975 143 Q CA 1.629 57.013 55.803 -0.698 0.000 0.836 143 Q CB -0.238 28.126 28.738 -0.623 0.000 0.896 143 Q HN 0.506 nan 8.270 nan 0.000 0.428 144 R N 0.666 121.048 120.500 -0.198 0.000 2.083 144 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 144 R C 1.615 177.834 176.300 -0.135 0.000 1.137 144 R CA 1.906 57.938 56.100 -0.113 0.000 0.951 144 R CB -0.067 30.209 30.300 -0.040 0.000 0.851 144 R HN 0.271 nan 8.270 nan 0.000 0.434 145 D N 0.053 120.376 120.400 -0.128 0.000 2.123 145 D HA -0.236 4.403 4.640 -0.002 0.000 0.196 145 D C 1.852 177.902 176.300 -0.417 0.000 0.992 145 D CA 1.420 55.310 54.000 -0.184 0.000 0.833 145 D CB -0.137 40.633 40.800 -0.049 0.000 0.954 145 D HN 0.328 nan 8.370 nan 0.000 0.455 146 M N -0.064 119.211 119.600 -0.542 0.000 2.132 146 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 146 M C 2.184 178.252 176.300 -0.387 0.000 1.065 146 M CA 0.884 55.834 55.300 -0.584 0.000 1.122 146 M CB 0.025 32.366 32.600 -0.431 0.000 1.365 146 M HN -0.018 nan 8.290 nan 0.000 0.411 147 L N -0.086 120.966 121.223 -0.283 0.000 1.989 147 L HA -0.303 4.036 4.340 -0.002 0.000 0.211 147 L C 2.414 179.170 176.870 -0.190 0.000 1.071 147 L CA 1.605 56.319 54.840 -0.210 0.000 0.749 147 L CB -0.721 41.279 42.059 -0.098 0.000 0.890 147 L HN 0.255 nan 8.230 nan 0.000 0.431 148 K N 0.044 120.352 120.400 -0.154 0.000 2.044 148 K HA -0.210 4.108 4.320 -0.002 0.000 0.210 148 K C 2.044 178.571 176.600 -0.123 0.000 1.049 148 K CA 1.651 57.873 56.287 -0.108 0.000 0.927 148 K CB -0.321 32.129 32.500 -0.083 0.000 0.713 148 K HN 0.267 nan 8.250 nan 0.000 0.443 149 I N 0.791 121.253 120.570 -0.180 0.000 2.163 149 I HA -0.290 3.878 4.170 -0.002 0.000 0.240 149 I C 2.472 178.482 176.117 -0.178 0.000 1.081 149 I CA 1.301 62.509 61.300 -0.153 0.000 1.353 149 I CB -0.213 37.686 38.000 -0.168 0.000 1.054 149 I HN 0.178 nan 8.210 nan 0.000 0.407 150 M N -0.250 119.152 119.600 -0.331 0.000 2.202 150 M HA -0.223 4.255 4.480 -0.002 0.000 0.262 150 M C 2.488 178.586 176.300 -0.337 0.000 1.063 150 M CA 1.710 56.687 55.300 -0.538 0.000 1.097 150 M CB -0.442 31.422 32.600 -1.227 0.000 1.382 150 M HN 0.268 nan 8.290 nan 0.000 0.413 151 S N 0.191 115.804 115.700 -0.144 0.000 2.336 151 S HA -0.102 4.366 4.470 -0.002 0.000 0.216 151 S C 2.007 176.661 174.600 0.090 0.000 1.032 151 S CA 1.606 59.887 58.200 0.136 0.000 0.973 151 S CB -0.241 63.023 63.200 0.108 0.000 0.888 151 S HN 0.583 nan 8.310 nan 0.000 0.455 152 S N 0.628 116.340 115.700 0.021 0.000 2.453 152 S HA 0.158 4.627 4.470 -0.002 0.000 0.231 152 S C 0.544 175.155 174.600 0.018 0.000 1.005 152 S CA 0.195 58.408 58.200 0.023 0.000 0.949 152 S CB -0.214 62.988 63.200 0.004 0.000 0.774 152 S HN 0.272 nan 8.310 nan 0.000 0.510 153 K N 1.028 121.428 120.400 0.001 0.000 2.203 153 K HA 0.399 4.718 4.320 -0.002 0.000 0.251 153 K C 0.684 177.278 176.600 -0.011 0.000 0.944 153 K CA -0.692 55.588 56.287 -0.010 0.000 0.829 153 K CB 1.616 34.102 32.500 -0.023 0.000 1.125 153 K HN 0.079 nan 8.250 nan 0.000 0.430 154 R N 1.369 121.851 120.500 -0.031 0.000 2.062 154 R HA 0.150 4.489 4.340 -0.002 0.000 0.226 154 R C 0.162 176.392 176.300 -0.118 0.000 1.125 154 R CA 1.079 57.154 56.100 -0.043 0.000 0.966 154 R CB 0.343 30.616 30.300 -0.046 0.000 0.861 154 R HN 0.498 nan 8.270 nan 0.000 0.433 155 M N 0.866 120.322 119.600 -0.240 0.000 2.125 155 M HA 0.216 4.694 4.480 -0.002 0.000 0.321 155 M C -0.790 175.333 176.300 -0.295 0.000 0.983 155 M CA -0.414 54.561 55.300 -0.542 0.000 0.934 155 M CB 2.222 34.102 32.600 -1.200 0.000 1.542 155 M HN -0.063 nan 8.290 nan 0.000 0.424 156 T N 2.161 116.745 114.554 0.050 0.000 2.893 156 T HA 0.678 5.026 4.350 -0.002 0.000 0.293 156 T C -1.804 173.246 174.700 0.583 0.000 1.027 156 T CA -0.675 61.606 62.100 0.301 0.000 0.988 156 T CB 1.985 70.921 68.868 0.114 0.000 1.043 156 T HN 0.565 nan 8.240 nan 0.000 0.461 157 V N 5.063 125.310 119.914 0.555 0.000 2.525 157 V HA 0.625 4.743 4.120 -0.002 0.000 0.299 157 V C -0.890 175.539 176.094 0.558 0.000 1.034 157 V CA -0.623 61.983 62.300 0.510 0.000 0.863 157 V CB 0.691 32.749 31.823 0.393 0.000 0.999 157 V HN 1.185 nan 8.190 nan 0.000 0.423 158 C N 5.837 125.415 119.300 0.463 0.000 2.303 158 C HA 0.507 4.966 4.460 -0.002 0.000 0.326 158 C C 0.287 175.414 174.990 0.227 0.000 1.285 158 C CA -0.629 58.644 59.018 0.425 0.000 1.675 158 C CB 0.550 28.513 27.740 0.371 0.000 2.289 158 C HN 0.879 nan 8.230 nan 0.000 0.512 159 N N 3.645 122.331 118.700 -0.023 0.000 2.801 159 N HA 0.461 5.200 4.740 -0.002 0.000 0.235 159 N C -0.742 174.567 175.510 -0.335 0.000 1.069 159 N CA -0.004 52.802 53.050 -0.405 0.000 0.946 159 N CB -0.016 37.640 38.487 -1.385 0.000 1.212 159 N HN 0.613 nan 8.380 nan 0.000 0.509 160 L N 0.456 121.554 121.223 -0.208 0.000 2.358 160 L HA 0.548 4.886 4.340 -0.002 0.000 0.268 160 L C 1.157 177.893 176.870 -0.223 0.000 1.032 160 L CA -0.946 53.787 54.840 -0.179 0.000 0.805 160 L CB 1.286 43.312 42.059 -0.056 0.000 1.253 160 L HN 0.397 nan 8.230 nan 0.000 0.452 161 S N 0.037 115.606 115.700 -0.219 0.000 2.686 161 S HA 0.523 4.991 4.470 -0.002 0.000 0.270 161 S C -0.100 174.387 174.600 -0.189 0.000 1.194 161 S CA -0.696 57.376 58.200 -0.213 0.000 0.990 161 S CB 1.479 64.566 63.200 -0.187 0.000 1.029 161 S HN 0.573 nan 8.310 nan 0.000 0.560 162 R N 0.019 120.383 120.500 -0.227 0.000 2.531 162 R HA 0.252 4.591 4.340 -0.002 0.000 0.260 162 R C 0.145 176.346 176.300 -0.164 0.000 1.144 162 R CA -0.094 55.879 56.100 -0.211 0.000 1.171 162 R CB 0.112 30.249 30.300 -0.271 0.000 1.199 162 R HN 0.873 nan 8.270 nan 0.000 0.594 163 Q N 0.051 119.788 119.800 -0.104 0.000 2.346 163 Q HA -0.236 4.102 4.340 -0.002 0.000 0.302 163 Q C -0.966 175.042 176.000 0.013 0.000 1.196 163 Q CA 0.543 56.342 55.803 -0.006 0.000 0.929 163 Q CB -1.851 26.928 28.738 0.068 0.000 1.245 163 Q HN 0.301 nan 8.270 nan 0.000 0.502 164 L N 0.121 121.323 121.223 -0.035 0.000 2.264 164 L HA 0.405 4.744 4.340 -0.002 0.000 0.289 164 L C 1.324 178.249 176.870 0.092 0.000 1.044 164 L CA -0.249 54.566 54.840 -0.042 0.000 0.807 164 L CB 1.230 43.147 42.059 -0.238 0.000 1.192 164 L HN 0.296 nan 8.230 nan 0.000 0.425 165 G N 2.361 111.260 108.800 0.166 0.000 3.211 165 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.235 165 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.235 165 G C 1.211 176.228 174.900 0.196 0.000 1.032 165 G CA -0.105 45.092 45.100 0.162 0.000 1.819 165 G HN 0.885 nan 8.290 nan 0.000 0.590 166 K N -0.653 119.876 120.400 0.214 0.000 2.074 166 K HA -0.182 4.136 4.320 -0.002 0.000 0.209 166 K C 2.080 178.743 176.600 0.105 0.000 1.048 166 K CA 2.005 58.416 56.287 0.206 0.000 0.926 166 K CB -0.832 31.780 32.500 0.187 0.000 0.713 166 K HN 0.111 nan 8.250 nan 0.000 0.444 167 T N 0.825 115.432 114.554 0.087 0.000 2.737 167 T HA -0.191 4.158 4.350 -0.002 0.000 0.269 167 T C 1.832 176.554 174.700 0.037 0.000 1.040 167 T CA 2.053 64.187 62.100 0.056 0.000 1.142 167 T CB -0.884 68.019 68.868 0.058 0.000 0.861 167 T HN 0.462 nan 8.240 nan 0.000 0.456 168 T N 1.369 115.953 114.554 0.049 0.000 2.665 168 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 168 T C 2.053 176.765 174.700 0.020 0.000 1.035 168 T CA 1.288 63.410 62.100 0.038 0.000 1.151 168 T CB -0.681 68.213 68.868 0.044 0.000 0.862 168 T HN 0.214 nan 8.240 nan 0.000 0.438 169 V N 0.899 120.810 119.914 -0.004 0.000 2.407 169 V HA -0.087 4.031 4.120 -0.002 0.000 0.245 169 V C 2.519 178.619 176.094 0.009 0.000 1.041 169 V CA 1.183 63.466 62.300 -0.028 0.000 1.040 169 V CB -0.364 31.383 31.823 -0.127 0.000 0.671 169 V HN 0.352 nan 8.190 nan 0.000 0.455 170 V N 0.919 120.817 119.914 -0.027 0.000 2.332 170 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 170 V C 2.809 178.882 176.094 -0.034 0.000 1.055 170 V CA 2.227 64.466 62.300 -0.102 0.000 1.038 170 V CB -1.462 30.193 31.823 -0.279 0.000 0.651 170 V HN 0.627 nan 8.190 nan 0.000 0.450 171 A N 0.045 122.863 122.820 -0.004 0.000 1.865 171 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 171 A C 2.205 179.852 177.584 0.105 0.000 1.191 171 A CA 2.182 54.240 52.037 0.034 0.000 0.623 171 A CB -0.623 18.401 19.000 0.039 0.000 0.826 171 A HN 0.493 nan 8.150 nan 0.000 0.444 172 I N -1.832 118.818 120.570 0.134 0.000 2.208 172 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 172 I C 2.373 178.685 176.117 0.326 0.000 1.097 172 I CA 1.834 63.269 61.300 0.224 0.000 1.363 172 I CB -0.328 37.771 38.000 0.165 0.000 1.051 172 I HN 0.479 nan 8.210 nan 0.000 0.413 173 F N 1.426 121.440 119.950 0.107 0.000 2.113 173 F HA -0.183 4.342 4.527 -0.002 0.000 0.297 173 F C 2.195 178.097 175.800 0.169 0.000 1.103 173 F CA 1.612 59.683 58.000 0.117 0.000 1.248 173 F CB -0.372 38.629 39.000 0.002 0.000 0.999 173 F HN -0.126 nan 8.300 nan 0.000 0.475 174 L N -0.066 121.149 121.223 -0.014 0.000 2.046 174 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 174 L C 2.812 179.685 176.870 0.004 0.000 1.077 174 L CA 1.180 55.969 54.840 -0.085 0.000 0.747 174 L CB -1.272 40.774 42.059 -0.022 0.000 0.896 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 A N -0.195 122.677 122.820 0.088 0.000 1.865 175 A HA -0.329 3.990 4.320 -0.002 0.000 0.217 175 A C 2.134 179.776 177.584 0.096 0.000 1.191 175 A CA 2.162 54.280 52.037 0.135 0.000 0.623 175 A CB -0.989 18.159 19.000 0.248 0.000 0.826 175 A HN 0.577 nan 8.150 nan 0.000 0.444 176 H N -1.887 117.208 119.070 0.043 0.000 2.387 176 H HA -0.170 4.384 4.556 -0.002 0.000 0.299 176 H C 1.677 176.968 175.328 -0.061 0.000 1.099 176 H CA 2.081 58.043 56.048 -0.143 0.000 1.315 176 H CB -0.367 29.281 29.762 -0.190 0.000 1.380 176 H HN 0.426 nan 8.280 nan 0.000 0.513 177 F N 1.006 120.731 119.950 -0.375 0.000 2.046 177 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 177 F C 2.586 178.221 175.800 -0.275 0.000 1.123 177 F CA 2.115 59.877 58.000 -0.398 0.000 1.199 177 F CB -0.957 37.766 39.000 -0.462 0.000 0.972 177 F HN 0.177 nan 8.300 nan 0.000 0.474 178 V N -2.089 117.721 119.914 -0.173 0.000 2.515 178 V HA -0.227 3.891 4.120 -0.002 0.000 0.250 178 V C 2.238 178.157 176.094 -0.292 0.000 1.058 178 V CA 1.726 63.893 62.300 -0.220 0.000 1.064 178 V CB -1.868 29.925 31.823 -0.050 0.000 0.675 178 V HN 0.490 nan 8.190 nan 0.000 0.461 179 C N -0.256 118.815 119.300 -0.381 0.000 2.481 179 C HA 0.286 4.745 4.460 -0.002 0.000 0.275 179 C C 1.647 176.041 174.990 -0.994 0.000 1.419 179 C CA 0.425 59.051 59.018 -0.653 0.000 1.773 179 C CB -1.565 25.689 27.740 -0.809 0.000 1.862 179 C HN 0.654 nan 8.230 nan 0.000 0.530 180 F N 0.390 120.051 119.950 -0.481 0.000 2.815 180 F HA 0.331 4.857 4.527 -0.002 0.000 0.323 180 F C 0.282 175.859 175.800 -0.372 0.000 1.151 180 F CA -0.158 57.536 58.000 -0.510 0.000 1.191 180 F CB -0.120 38.324 39.000 -0.927 0.000 1.069 180 F HN 0.107 nan 8.300 nan 0.000 0.514 181 N N 1.113 119.648 118.700 -0.275 0.000 2.260 181 N HA 0.308 5.047 4.740 -0.002 0.000 0.293 181 N C -0.952 174.432 175.510 -0.210 0.000 1.058 181 N CA -0.675 52.194 53.050 -0.302 0.000 0.824 181 N CB 2.617 40.694 38.487 -0.684 0.000 1.551 181 N HN 0.060 nan 8.380 nan 0.000 0.475 182 K N 0.707 121.038 120.400 -0.115 0.000 2.130 182 K HA 0.176 4.495 4.320 -0.002 0.000 0.268 182 K C -0.721 175.838 176.600 -0.068 0.000 0.983 182 K CA -0.466 55.778 56.287 -0.071 0.000 0.893 182 K CB 0.936 33.416 32.500 -0.032 0.000 1.066 182 K HN 0.465 nan 8.250 nan 0.000 0.450 183 D N 2.318 122.691 120.400 -0.045 0.000 2.697 183 D HA -0.175 4.464 4.640 -0.002 0.000 0.238 183 D C -0.880 175.419 176.300 -0.002 0.000 1.152 183 D CA 1.262 55.254 54.000 -0.014 0.000 0.666 183 D CB -0.509 40.288 40.800 -0.005 0.000 1.037 183 D HN 0.440 nan 8.370 nan 0.000 0.423 184 K N -0.043 120.349 120.400 -0.013 0.000 2.463 184 K HA 0.649 4.968 4.320 -0.002 0.000 0.255 184 K C -0.254 176.438 176.600 0.154 0.000 0.942 184 K CA -0.666 55.652 56.287 0.051 0.000 0.814 184 K CB 2.217 34.664 32.500 -0.088 0.000 1.122 184 K HN 0.119 nan 8.250 nan 0.000 0.425 185 A N 2.990 125.951 122.820 0.234 0.000 2.289 185 A HA 0.465 4.783 4.320 -0.002 0.000 0.298 185 A C -0.258 177.585 177.584 0.431 0.000 1.208 185 A CA -0.546 51.679 52.037 0.314 0.000 0.845 185 A CB 0.536 19.714 19.000 0.298 0.000 1.125 185 A HN 0.422 nan 8.150 nan 0.000 0.517 186 V N 2.255 122.374 119.914 0.342 0.000 2.459 186 V HA 0.693 4.812 4.120 -0.002 0.000 0.295 186 V C 0.735 176.852 176.094 0.039 0.000 1.029 186 V CA -0.094 62.319 62.300 0.189 0.000 0.874 186 V CB 1.797 33.717 31.823 0.162 0.000 0.985 186 V HN 1.096 nan 8.190 nan 0.000 0.438 187 G N 4.727 113.250 108.800 -0.462 0.000 2.557 187 G HA2 0.700 4.659 3.960 -0.002 0.000 0.310 187 G HA3 0.700 4.659 3.960 -0.002 0.000 0.310 187 G C -0.840 173.917 174.900 -0.238 0.000 1.328 187 G CA -0.524 44.200 45.100 -0.628 0.000 0.945 187 G HN 0.632 nan 8.290 nan 0.000 0.494 188 I N 2.412 122.987 120.570 0.007 0.000 2.315 188 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 188 I C -0.677 175.496 176.117 0.093 0.000 1.006 188 I CA -0.621 60.737 61.300 0.096 0.000 1.265 188 I CB 1.519 39.615 38.000 0.160 0.000 1.387 188 I HN 0.059 nan 8.210 nan 0.000 0.475 189 L N 6.589 127.833 121.223 0.036 0.000 2.322 189 L HA 0.805 5.144 4.340 -0.002 0.000 0.281 189 L C 0.055 176.939 176.870 0.024 0.000 1.014 189 L CA -0.103 54.787 54.840 0.082 0.000 0.815 189 L CB 1.504 43.632 42.059 0.115 0.000 1.247 189 L HN 0.750 nan 8.230 nan 0.000 0.421 190 A N 1.029 123.893 122.820 0.073 0.000 2.564 190 A HA 0.488 4.807 4.320 -0.002 0.000 0.288 190 A C 0.442 178.106 177.584 0.134 0.000 1.164 190 A CA -0.320 51.755 52.037 0.063 0.000 0.712 190 A CB 0.587 19.609 19.000 0.037 0.000 1.303 190 A HN 0.788 nan 8.150 nan 0.000 0.418 191 H N 0.402 119.497 119.070 0.041 0.000 2.251 191 H HA 0.007 4.562 4.556 -0.002 0.000 0.294 191 H C 0.322 175.684 175.328 0.058 0.000 1.078 191 H CA 2.493 58.578 56.048 0.061 0.000 1.246 191 H CB -0.051 29.744 29.762 0.055 0.000 1.358 191 H HN 0.453 nan 8.280 nan 0.000 0.488 192 K N -1.014 119.276 120.400 -0.184 0.000 2.110 192 K HA 0.352 4.670 4.320 -0.002 0.000 0.263 192 K C 1.357 177.926 176.600 -0.051 0.000 0.975 192 K CA 0.253 56.426 56.287 -0.191 0.000 0.895 192 K CB 1.508 33.894 32.500 -0.189 0.000 1.060 192 K HN 0.383 nan 8.250 nan 0.000 0.448 193 G N 0.014 108.794 108.800 -0.033 0.000 2.471 193 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 193 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 193 G C 1.281 176.167 174.900 -0.023 0.000 1.125 193 G CA 1.129 46.227 45.100 -0.005 0.000 0.775 193 G HN 0.649 nan 8.290 nan 0.000 0.548 194 S N -0.361 115.320 115.700 -0.032 0.000 2.428 194 S HA 0.055 4.523 4.470 -0.002 0.000 0.230 194 S C 2.271 176.858 174.600 -0.022 0.000 1.014 194 S CA 1.059 59.240 58.200 -0.031 0.000 0.957 194 S CB -0.207 62.974 63.200 -0.032 0.000 0.784 194 S HN 0.310 nan 8.310 nan 0.000 0.499 195 M N 2.268 121.859 119.600 -0.015 0.000 2.099 195 M HA -0.078 4.401 4.480 -0.002 0.000 0.262 195 M C 2.479 178.791 176.300 0.019 0.000 1.067 195 M CA 1.821 57.123 55.300 0.002 0.000 1.124 195 M CB -0.324 32.282 32.600 0.010 0.000 1.353 195 M HN 0.630 nan 8.290 nan 0.000 0.410 196 S N -0.019 115.692 115.700 0.018 0.000 2.453 196 S HA 0.031 4.500 4.470 -0.002 0.000 0.231 196 S C 1.867 176.463 174.600 -0.006 0.000 1.005 196 S CA 0.719 58.938 58.200 0.031 0.000 0.949 196 S CB -0.496 62.722 63.200 0.030 0.000 0.774 196 S HN 0.480 nan 8.310 nan 0.000 0.510 197 A N 1.709 124.510 122.820 -0.032 0.000 1.930 197 A HA 0.005 4.323 4.320 -0.002 0.000 0.217 197 A C 2.138 179.695 177.584 -0.046 0.000 1.175 197 A CA 1.596 53.598 52.037 -0.059 0.000 0.627 197 A CB -0.775 18.189 19.000 -0.060 0.000 0.815 197 A HN 0.589 nan 8.150 nan 0.000 0.443 198 E N 0.031 120.219 120.200 -0.020 0.000 2.106 198 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 198 E C 1.741 178.343 176.600 0.003 0.000 0.984 198 E CA 1.457 57.852 56.400 -0.009 0.000 0.806 198 E CB -0.347 29.354 29.700 0.001 0.000 0.750 198 E HN 0.246 nan 8.360 nan 0.000 0.458 199 V N 0.815 120.746 119.914 0.028 0.000 2.261 199 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 199 V C 2.418 178.516 176.094 0.007 0.000 1.047 199 V CA 1.754 64.085 62.300 0.052 0.000 1.015 199 V CB -0.692 31.221 31.823 0.149 0.000 0.642 199 V HN 0.418 nan 8.190 nan 0.000 0.446 200 L N 0.412 121.621 121.223 -0.023 0.000 2.291 200 L HA -0.077 4.261 4.340 -0.002 0.000 0.214 200 L C 1.823 178.621 176.870 -0.120 0.000 1.120 200 L CA 2.074 56.869 54.840 -0.076 0.000 0.799 200 L CB -0.930 41.061 42.059 -0.113 0.000 0.925 200 L HN 0.338 nan 8.230 nan 0.000 0.446 201 D N -0.446 119.895 120.400 -0.099 0.000 2.123 201 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 201 D C 2.118 178.390 176.300 -0.047 0.000 0.992 201 D CA 1.178 55.119 54.000 -0.098 0.000 0.833 201 D CB 0.096 40.861 40.800 -0.058 0.000 0.954 201 D HN 0.239 nan 8.370 nan 0.000 0.455 202 R N -0.410 120.080 120.500 -0.016 0.000 2.092 202 R HA -0.020 4.318 4.340 -0.002 0.000 0.231 202 R C 2.278 178.594 176.300 0.026 0.000 1.119 202 R CA 1.182 57.292 56.100 0.015 0.000 0.970 202 R CB -0.988 29.326 30.300 0.023 0.000 0.864 202 R HN 0.275 nan 8.270 nan 0.000 0.440 203 T N 1.475 116.032 114.554 0.004 0.000 2.788 203 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 203 T C 1.770 176.495 174.700 0.042 0.000 1.044 203 T CA 1.330 63.444 62.100 0.023 0.000 1.139 203 T CB -0.001 68.864 68.868 -0.005 0.000 0.867 203 T HN 0.279 nan 8.240 nan 0.000 0.454 204 K N 0.897 121.277 120.400 -0.034 0.000 2.097 204 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 204 K C 2.621 179.357 176.600 0.228 0.000 1.050 204 K CA 0.973 57.261 56.287 0.002 0.000 0.938 204 K CB -0.095 32.151 32.500 -0.423 0.000 0.718 204 K HN 0.391 nan 8.250 nan 0.000 0.442 205 Q N 0.000 119.878 119.800 0.129 0.000 2.170 205 Q HA -0.137 4.202 4.340 -0.002 0.000 0.203 205 Q C 2.088 178.165 176.000 0.129 0.000 0.976 205 Q CA 1.360 57.243 55.803 0.135 0.000 0.858 205 Q CB -0.084 28.705 28.738 0.085 0.000 0.907 205 Q HN 0.344 nan 8.270 nan 0.000 0.433 206 A N 0.827 123.721 122.820 0.123 0.000 1.855 206 A HA -0.114 4.205 4.320 -0.002 0.000 0.213 206 A C 2.002 179.678 177.584 0.152 0.000 1.195 206 A CA 0.802 52.912 52.037 0.121 0.000 0.610 206 A CB -0.510 18.566 19.000 0.127 0.000 0.837 206 A HN 0.260 nan 8.150 nan 0.000 0.444 207 I N 0.629 121.317 120.570 0.197 0.000 2.208 207 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 207 I C 2.485 178.694 176.117 0.153 0.000 1.097 207 I CA 1.938 63.362 61.300 0.206 0.000 1.363 207 I CB -0.418 37.755 38.000 0.287 0.000 1.051 207 I HN 0.663 nan 8.210 nan 0.000 0.413 208 E N 0.448 120.764 120.200 0.192 0.000 2.418 208 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 208 E C 1.629 178.254 176.600 0.042 0.000 1.026 208 E CA 0.825 57.268 56.400 0.072 0.000 0.862 208 E CB -0.010 29.769 29.700 0.131 0.000 0.799 208 E HN 0.305 nan 8.360 nan 0.000 0.518 209 L N 0.819 122.083 121.223 0.069 0.000 2.640 209 L HA 0.312 4.651 4.340 -0.002 0.000 0.230 209 L C 0.429 177.335 176.870 0.059 0.000 1.123 209 L CA 0.083 54.956 54.840 0.054 0.000 0.900 209 L CB -0.056 42.038 42.059 0.058 0.000 1.146 209 L HN 0.212 nan 8.230 nan 0.000 0.484 210 L N 2.056 123.317 121.223 0.063 0.000 2.461 210 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 210 L C -1.681 175.220 176.870 0.053 0.000 1.197 210 L CA -1.451 53.431 54.840 0.069 0.000 0.836 210 L CB 0.278 42.374 42.059 0.061 0.000 1.105 210 L HN -0.021 nan 8.230 nan 0.000 0.477 211 P HA 0.012 nan 4.420 nan 0.000 0.272 211 P C -0.290 177.064 177.300 0.089 0.000 1.240 211 P CA -0.362 62.828 63.100 0.151 0.000 0.791 211 P CB 0.788 32.708 31.700 0.366 0.000 0.978 212 D N 0.599 121.074 120.400 0.125 0.000 2.149 212 D HA -0.191 4.448 4.640 -0.002 0.000 0.194 212 D C 1.564 177.923 176.300 0.099 0.000 1.001 212 D CA 1.595 55.643 54.000 0.079 0.000 0.849 212 D CB -0.732 40.124 40.800 0.093 0.000 0.939 212 D HN 0.563 nan 8.370 nan 0.000 0.449 213 F N -0.360 119.628 119.950 0.062 0.000 2.502 213 F HA 0.081 4.607 4.527 -0.002 0.000 0.298 213 F C 1.706 177.632 175.800 0.209 0.000 1.111 213 F CA 0.593 58.604 58.000 0.018 0.000 1.445 213 F CB -0.273 38.754 39.000 0.044 0.000 1.081 213 F HN -0.099 nan 8.300 nan 0.000 0.558 214 L N -0.109 120.784 121.223 -0.551 0.000 2.556 214 L HA 0.180 4.519 4.340 -0.002 0.000 0.226 214 L C 0.906 177.632 176.870 -0.240 0.000 1.089 214 L CA 0.018 54.593 54.840 -0.442 0.000 0.864 214 L CB -0.186 41.531 42.059 -0.569 0.000 1.067 214 L HN 0.131 nan 8.230 nan 0.000 0.477 215 Q N 2.270 121.984 119.800 -0.144 0.000 2.307 215 Q HA 0.235 4.573 4.340 -0.002 0.000 0.259 215 Q C -2.302 173.645 176.000 -0.089 0.000 0.998 215 Q CA -1.915 53.826 55.803 -0.102 0.000 0.923 215 Q CB 1.296 29.988 28.738 -0.075 0.000 1.196 215 Q HN -0.039 nan 8.270 nan 0.000 0.416 216 P HA 0.115 nan 4.420 nan 0.000 0.274 216 P C -0.330 176.922 177.300 -0.079 0.000 1.237 216 P CA -0.289 62.768 63.100 -0.071 0.000 0.793 216 P CB 0.687 32.341 31.700 -0.076 0.000 0.977 217 G N 1.262 110.021 108.800 -0.068 0.000 2.554 217 G HA2 0.307 4.266 3.960 -0.002 0.000 0.238 217 G HA3 0.307 4.266 3.960 -0.002 0.000 0.238 217 G C -0.468 174.364 174.900 -0.114 0.000 1.259 217 G CA -0.395 44.656 45.100 -0.082 0.000 0.843 217 G HN 0.398 nan 8.290 nan 0.000 0.582 218 I N 1.728 122.174 120.570 -0.207 0.000 2.312 218 I HA 0.136 4.305 4.170 -0.002 0.000 0.290 218 I C 0.970 176.896 176.117 -0.317 0.000 1.008 218 I CA -0.544 60.553 61.300 -0.338 0.000 1.226 218 I CB 1.923 39.514 38.000 -0.682 0.000 1.371 218 I HN 0.269 nan 8.210 nan 0.000 0.468 219 V N 4.375 124.210 119.914 -0.131 0.000 2.341 219 V HA 0.095 4.214 4.120 -0.002 0.000 0.240 219 V C 0.687 176.809 176.094 0.046 0.000 1.035 219 V CA 1.104 63.401 62.300 -0.005 0.000 1.033 219 V CB -0.298 31.539 31.823 0.024 0.000 0.678 219 V HN 0.625 nan 8.190 nan 0.000 0.464 220 E N -1.040 119.182 120.200 0.036 0.000 2.256 220 E HA 0.298 4.647 4.350 -0.002 0.000 0.267 220 E C -1.382 175.313 176.600 0.158 0.000 0.892 220 E CA -0.484 55.987 56.400 0.117 0.000 0.775 220 E CB 2.475 32.234 29.700 0.098 0.000 1.207 220 E HN 0.429 nan 8.360 nan 0.000 0.420 221 W N 5.698 126.987 121.300 -0.018 0.000 2.113 221 W HA 0.147 4.805 4.660 -0.002 0.000 0.290 221 W C -1.378 175.175 176.519 0.056 0.000 1.033 221 W CA -0.285 57.044 57.345 -0.027 0.000 1.156 221 W CB 0.285 29.680 29.460 -0.108 0.000 1.109 221 W HN 0.632 nan 8.180 nan 0.000 0.290 222 N N 1.654 120.306 118.700 -0.081 0.000 3.038 222 N HA 0.280 5.018 4.740 -0.002 0.000 0.307 222 N C 0.563 175.965 175.510 -0.180 0.000 1.441 222 N CA -0.616 52.392 53.050 -0.070 0.000 0.772 222 N CB 1.860 40.353 38.487 0.010 0.000 1.651 222 N HN 0.106 nan 8.380 nan 0.000 0.593 223 K N -0.297 120.035 120.400 -0.112 0.000 2.032 223 K HA -0.091 4.227 4.320 -0.002 0.000 0.209 223 K C 1.543 178.059 176.600 -0.139 0.000 1.048 223 K CA 2.088 58.303 56.287 -0.120 0.000 0.927 223 K CB -0.648 31.812 32.500 -0.067 0.000 0.712 223 K HN 0.709 nan 8.250 nan 0.000 0.441 224 G N -0.746 107.980 108.800 -0.124 0.000 3.088 224 G HA2 0.072 4.031 3.960 -0.002 0.000 0.217 224 G HA3 0.072 4.031 3.960 -0.002 0.000 0.217 224 G C -0.256 174.526 174.900 -0.196 0.000 1.159 224 G CA 0.030 45.036 45.100 -0.156 0.000 0.760 224 G HN 0.259 nan 8.290 nan 0.000 0.550 225 S N -0.671 114.932 115.700 -0.161 0.000 2.542 225 S HA 0.576 5.044 4.470 -0.002 0.000 0.276 225 S C -1.511 173.013 174.600 -0.127 0.000 1.148 225 S CA -0.762 57.362 58.200 -0.127 0.000 0.886 225 S CB 1.037 64.199 63.200 -0.063 0.000 1.109 225 S HN 0.686 nan 8.310 nan 0.000 0.458 226 I N 0.625 121.135 120.570 -0.101 0.000 2.934 226 I HA 0.858 5.027 4.170 -0.002 0.000 0.306 226 I C -0.773 175.353 176.117 0.015 0.000 1.110 226 I CA -0.485 60.777 61.300 -0.063 0.000 1.019 226 I CB 2.105 40.012 38.000 -0.156 0.000 1.227 226 I HN 0.654 nan 8.210 nan 0.000 0.434 227 E N 3.668 123.896 120.200 0.048 0.000 2.308 227 E HA 0.678 5.026 4.350 -0.002 0.000 0.275 227 E C -1.916 174.700 176.600 0.026 0.000 0.890 227 E CA -0.712 55.713 56.400 0.042 0.000 0.754 227 E CB 2.414 32.141 29.700 0.045 0.000 1.207 227 E HN 0.734 nan 8.360 nan 0.000 0.426 228 L N 2.156 123.387 121.223 0.012 0.000 2.319 228 L HA 0.369 4.708 4.340 -0.002 0.000 0.267 228 L C 0.856 177.716 176.870 -0.016 0.000 1.011 228 L CA -0.806 54.026 54.840 -0.013 0.000 0.818 228 L CB 1.289 43.336 42.059 -0.020 0.000 1.316 228 L HN 0.598 nan 8.230 nan 0.000 0.432 229 D N -0.495 119.889 120.400 -0.026 0.000 2.378 229 D HA -0.138 4.501 4.640 -0.002 0.000 0.227 229 D C 0.835 177.127 176.300 -0.014 0.000 1.012 229 D CA 0.515 54.505 54.000 -0.016 0.000 0.905 229 D CB -0.375 40.415 40.800 -0.016 0.000 0.895 229 D HN 0.620 nan 8.370 nan 0.000 0.532 230 N N -0.247 118.440 118.700 -0.022 0.000 2.392 230 N HA 0.093 4.831 4.740 -0.002 0.000 0.177 230 N C 1.640 177.137 175.510 -0.021 0.000 1.066 230 N CA 0.958 53.994 53.050 -0.023 0.000 0.895 230 N CB 0.124 38.591 38.487 -0.034 0.000 0.988 230 N HN 0.302 nan 8.380 nan 0.000 0.457 231 G N -1.055 107.737 108.800 -0.014 0.000 2.253 231 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.209 231 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.209 231 G C -0.205 174.698 174.900 0.005 0.000 0.997 231 G CA 0.073 45.172 45.100 -0.002 0.000 0.640 231 G HN 0.384 nan 8.290 nan 0.000 0.496 232 S N 0.858 116.548 115.700 -0.016 0.000 2.576 232 S HA 0.657 5.125 4.470 -0.002 0.000 0.276 232 S C 0.427 175.045 174.600 0.030 0.000 1.339 232 S CA 0.551 58.746 58.200 -0.008 0.000 1.039 232 S CB 1.435 64.588 63.200 -0.078 0.000 0.902 232 S HN 1.542 nan 8.310 nan 0.000 0.516 233 S N 1.559 117.305 115.700 0.077 0.000 2.588 233 S HA 0.764 5.232 4.470 -0.002 0.000 0.275 233 S C -1.044 173.626 174.600 0.117 0.000 1.130 233 S CA -0.948 57.307 58.200 0.092 0.000 0.855 233 S CB 0.866 64.135 63.200 0.114 0.000 1.116 233 S HN 0.542 nan 8.310 nan 0.000 0.472 234 I N 1.118 121.732 120.570 0.074 0.000 2.478 234 I HA 0.607 4.775 4.170 -0.002 0.000 0.287 234 I C 0.178 176.298 176.117 0.005 0.000 1.042 234 I CA -0.690 60.642 61.300 0.054 0.000 1.067 234 I CB 2.074 40.078 38.000 0.006 0.000 1.233 234 I HN 0.916 nan 8.210 nan 0.000 0.431 235 G N 4.257 113.072 108.800 0.024 0.000 2.416 235 G HA2 0.698 4.657 3.960 -0.002 0.000 0.324 235 G HA3 0.698 4.657 3.960 -0.002 0.000 0.324 235 G C -0.735 173.900 174.900 -0.443 0.000 1.194 235 G CA -0.553 44.427 45.100 -0.201 0.000 0.922 235 G HN 0.725 nan 8.290 nan 0.000 0.467 236 A N 2.234 124.720 122.820 -0.557 0.000 2.269 236 A HA 0.752 5.071 4.320 -0.002 0.000 0.302 236 A C -1.158 176.090 177.584 -0.560 0.000 1.266 236 A CA -0.402 51.401 52.037 -0.390 0.000 0.894 236 A CB 0.123 18.994 19.000 -0.216 0.000 1.147 236 A HN 0.667 nan 8.150 nan 0.000 0.537 237 Y N 0.990 121.312 120.300 0.037 0.000 2.477 237 Y HA 0.558 5.106 4.550 -0.002 0.000 0.347 237 Y C 0.561 176.487 175.900 0.043 0.000 0.981 237 Y CA -0.711 57.421 58.100 0.053 0.000 1.033 237 Y CB 2.123 40.637 38.460 0.090 0.000 1.245 237 Y HN 0.811 nan 8.280 nan 0.000 0.455 238 A N 1.812 124.752 122.820 0.200 0.000 2.454 238 A HA 0.315 4.634 4.320 -0.002 0.000 0.260 238 A C 0.439 178.123 177.584 0.167 0.000 1.106 238 A CA -0.271 51.845 52.037 0.132 0.000 0.780 238 A CB 0.133 19.178 19.000 0.076 0.000 1.044 238 A HN 0.674 nan 8.150 nan 0.000 0.498 239 S N 2.173 117.976 115.700 0.171 0.000 2.544 239 S HA 0.380 4.849 4.470 -0.002 0.000 0.290 239 S C 0.389 175.083 174.600 0.157 0.000 1.276 239 S CA 0.528 58.844 58.200 0.194 0.000 1.075 239 S CB -0.533 62.832 63.200 0.275 0.000 0.849 239 S HN 1.848 nan 8.310 nan 0.000 0.494 240 S N 4.271 120.036 115.700 0.110 0.000 2.547 240 S HA 0.535 5.004 4.470 -0.002 0.000 0.270 240 S C -2.789 171.821 174.600 0.016 0.000 1.150 240 S CA -1.168 57.069 58.200 0.062 0.000 0.850 240 S CB 1.487 64.722 63.200 0.057 0.000 1.118 240 S HN 0.386 nan 8.310 nan 0.000 0.461 241 P HA 0.012 nan 4.420 nan 0.000 0.222 241 P C 0.244 177.523 177.300 -0.035 0.000 1.147 241 P CA 1.169 64.244 63.100 -0.041 0.000 0.790 241 P CB -0.133 31.540 31.700 -0.046 0.000 0.780 242 D N -0.101 120.286 120.400 -0.022 0.000 2.097 242 D HA -0.121 4.517 4.640 -0.002 0.000 0.197 242 D C 2.100 178.362 176.300 -0.063 0.000 0.984 242 D CA 1.493 55.473 54.000 -0.033 0.000 0.826 242 D CB -0.882 39.910 40.800 -0.014 0.000 0.973 242 D HN 0.049 nan 8.370 nan 0.000 0.460 243 A N 0.381 123.163 122.820 -0.065 0.000 1.933 243 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 243 A C 2.315 179.862 177.584 -0.061 0.000 1.175 243 A CA 1.041 52.990 52.037 -0.147 0.000 0.628 243 A CB -0.647 18.253 19.000 -0.167 0.000 0.814 243 A HN 0.149 nan 8.150 nan 0.000 0.444 244 V N -0.250 119.672 119.914 0.013 0.000 2.283 244 V HA -0.203 3.915 4.120 -0.002 0.000 0.243 244 V C 2.595 178.655 176.094 -0.057 0.000 1.039 244 V CA 2.076 64.414 62.300 0.063 0.000 1.016 244 V CB -0.798 31.052 31.823 0.044 0.000 0.650 244 V HN 0.506 nan 8.190 nan 0.000 0.449 245 R N 0.402 120.857 120.500 -0.076 0.000 2.075 245 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 245 R C 2.436 178.659 176.300 -0.128 0.000 1.126 245 R CA 1.446 57.491 56.100 -0.092 0.000 0.963 245 R CB -0.823 29.434 30.300 -0.072 0.000 0.858 245 R HN 0.575 nan 8.270 nan 0.000 0.435 246 G N 0.790 109.504 108.800 -0.143 0.000 2.443 246 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.219 246 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.219 246 G C 0.464 175.224 174.900 -0.233 0.000 1.131 246 G CA 0.341 45.348 45.100 -0.155 0.000 0.775 246 G HN 0.245 nan 8.290 nan 0.000 0.547 247 N N -0.082 118.382 118.700 -0.394 0.000 2.335 247 N HA 0.341 5.080 4.740 -0.002 0.000 0.304 247 N C -1.213 173.905 175.510 -0.654 0.000 1.135 247 N CA -0.364 52.301 53.050 -0.642 0.000 0.817 247 N CB 1.894 39.655 38.487 -1.209 0.000 1.294 247 N HN -0.128 nan 8.380 nan 0.000 0.497 248 S N 1.590 116.996 115.700 -0.490 0.000 2.543 248 S HA 0.345 4.813 4.470 -0.002 0.000 0.299 248 S C -0.375 174.109 174.600 -0.194 0.000 1.125 248 S CA -0.572 57.465 58.200 -0.271 0.000 1.098 248 S CB -0.552 62.574 63.200 -0.124 0.000 1.063 248 S HN 0.324 nan 8.310 nan 0.000 0.493 249 F N 1.384 121.359 119.950 0.042 0.000 2.410 249 F HA 0.389 4.915 4.527 -0.003 0.000 0.348 249 F C 1.344 177.199 175.800 0.091 0.000 1.106 249 F CA -0.904 57.142 58.000 0.077 0.000 1.163 249 F CB 1.048 40.094 39.000 0.076 0.000 1.129 249 F HN 0.600 nan 8.300 nan 0.000 0.516 250 A N 4.296 127.328 122.820 0.354 0.000 2.081 250 A HA 0.158 4.476 4.320 -0.002 0.000 0.214 250 A C 0.404 178.129 177.584 0.235 0.000 1.158 250 A CA 0.504 52.718 52.037 0.294 0.000 0.724 250 A CB 0.066 19.278 19.000 0.354 0.000 0.826 250 A HN 0.753 nan 8.150 nan 0.000 0.463 251 M N -0.207 119.504 119.600 0.185 0.000 2.322 251 M HA 0.568 5.047 4.480 -0.002 0.000 0.286 251 M C -2.404 173.891 176.300 -0.008 0.000 1.111 251 M CA -0.472 54.819 55.300 -0.015 0.000 0.941 251 M CB 1.683 34.064 32.600 -0.365 0.000 1.671 251 M HN 0.048 nan 8.290 nan 0.000 0.470 252 I N 5.030 125.614 120.570 0.022 0.000 2.382 252 I HA 0.291 4.460 4.170 -0.002 0.000 0.285 252 I C -1.569 174.629 176.117 0.135 0.000 1.007 252 I CA -0.752 60.544 61.300 -0.006 0.000 1.142 252 I CB 1.419 39.451 38.000 0.052 0.000 1.289 252 I HN 0.612 nan 8.210 nan 0.000 0.453 253 Y N 8.182 128.485 120.300 0.005 0.000 2.335 253 Y HA 0.597 5.145 4.550 -0.002 0.000 0.339 253 Y C -0.661 175.296 175.900 0.095 0.000 0.987 253 Y CA -0.933 57.213 58.100 0.077 0.000 1.140 253 Y CB 0.868 39.373 38.460 0.075 0.000 1.173 253 Y HN 0.391 nan 8.280 nan 0.000 0.486 254 I N 6.450 126.756 120.570 -0.441 0.000 2.306 254 I HA 0.196 4.365 4.170 -0.002 0.000 0.288 254 I C -0.347 175.343 176.117 -0.711 0.000 1.036 254 I CA -0.673 60.390 61.300 -0.394 0.000 1.221 254 I CB 0.989 38.986 38.000 -0.004 0.000 1.385 254 I HN 0.602 nan 8.210 nan 0.000 0.472 255 E N 7.014 126.790 120.200 -0.707 0.000 2.331 255 E HA 0.009 4.357 4.350 -0.002 0.000 0.272 255 E C 0.449 176.935 176.600 -0.191 0.000 1.036 255 E CA -0.152 55.992 56.400 -0.425 0.000 0.864 255 E CB 0.623 30.218 29.700 -0.175 0.000 1.035 255 E HN 0.653 nan 8.360 nan 0.000 0.408 256 D N 3.112 123.436 120.400 -0.126 0.000 2.713 256 D HA -0.334 4.305 4.640 -0.002 0.000 0.231 256 D C 0.829 177.046 176.300 -0.139 0.000 1.173 256 D CA 0.958 54.906 54.000 -0.087 0.000 0.628 256 D CB -1.776 39.013 40.800 -0.019 0.000 1.033 256 D HN 0.487 nan 8.370 nan 0.000 0.419 257 C N 0.251 119.378 119.300 -0.288 0.000 2.385 257 C HA -0.116 4.343 4.460 -0.002 0.000 0.275 257 C C 3.041 177.778 174.990 -0.421 0.000 1.199 257 C CA 2.500 61.269 59.018 -0.415 0.000 1.782 257 C CB -1.438 26.038 27.740 -0.441 0.000 2.068 257 C HN 0.735 nan 8.230 nan 0.000 0.471 258 A N -1.568 120.922 122.820 -0.549 0.000 2.067 258 A HA 0.062 4.381 4.320 -0.002 0.000 0.219 258 A C 1.387 178.607 177.584 -0.608 0.000 1.158 258 A CA 1.127 52.771 52.037 -0.655 0.000 0.661 258 A CB -0.671 17.847 19.000 -0.803 0.000 0.801 258 A HN 0.675 nan 8.150 nan 0.000 0.452 259 F N -0.465 119.333 119.950 -0.253 0.000 2.750 259 F HA 0.410 4.936 4.527 -0.002 0.000 0.297 259 F C -0.035 175.614 175.800 -0.251 0.000 1.138 259 F CA -0.241 57.630 58.000 -0.216 0.000 1.346 259 F CB 0.259 39.135 39.000 -0.206 0.000 0.965 259 F HN -0.031 nan 8.300 nan 0.000 0.514 260 I N 2.602 123.146 120.570 -0.042 0.000 2.306 260 I HA 0.282 4.450 4.170 -0.002 0.000 0.288 260 I C -2.320 173.841 176.117 0.074 0.000 1.036 260 I CA -2.101 59.200 61.300 0.001 0.000 1.221 260 I CB 0.833 38.862 38.000 0.048 0.000 1.385 260 I HN -0.133 nan 8.210 nan 0.000 0.472 261 P HA 0.084 nan 4.420 nan 0.000 0.272 261 P C -0.049 177.332 177.300 0.134 0.000 1.223 261 P CA -0.164 62.983 63.100 0.078 0.000 0.784 261 P CB 0.372 32.101 31.700 0.047 0.000 0.923 262 N N 0.352 119.124 118.700 0.119 0.000 2.725 262 N HA -0.253 4.486 4.740 -0.002 0.000 0.251 262 N C -0.057 175.532 175.510 0.131 0.000 1.031 262 N CA 0.182 53.301 53.050 0.116 0.000 0.720 262 N CB -1.479 37.067 38.487 0.100 0.000 0.930 262 N HN 0.345 nan 8.380 nan 0.000 0.543 263 F N -0.179 119.712 119.950 -0.098 0.000 2.512 263 F HA 0.139 4.664 4.527 -0.002 0.000 0.296 263 F C 2.157 177.934 175.800 -0.038 0.000 1.110 263 F CA 1.255 59.152 58.000 -0.172 0.000 1.446 263 F CB -0.273 38.358 39.000 -0.614 0.000 1.092 263 F HN 0.477 nan 8.300 nan 0.000 0.554 264 H N 0.259 119.285 119.070 -0.073 0.000 2.353 264 H HA -0.195 4.360 4.556 -0.003 0.000 0.298 264 H C 1.857 177.165 175.328 -0.034 0.000 1.103 264 H CA 2.541 58.584 56.048 -0.008 0.000 1.293 264 H CB -0.351 29.438 29.762 0.044 0.000 1.372 264 H HN 0.212 nan 8.280 nan 0.000 0.501 265 D N -0.892 119.450 120.400 -0.097 0.000 2.162 265 D HA -0.075 4.563 4.640 -0.002 0.000 0.203 265 D C 2.279 178.453 176.300 -0.211 0.000 0.967 265 D CA 1.223 55.136 54.000 -0.145 0.000 0.840 265 D CB -0.068 40.711 40.800 -0.036 0.000 0.972 265 D HN 0.373 nan 8.370 nan 0.000 0.482 266 S N 0.286 115.823 115.700 -0.271 0.000 2.383 266 S HA -0.128 4.340 4.470 -0.002 0.000 0.227 266 S C 1.670 175.997 174.600 -0.454 0.000 1.026 266 S CA 0.436 58.434 58.200 -0.337 0.000 0.981 266 S CB -0.247 62.744 63.200 -0.349 0.000 0.818 266 S HN 0.486 nan 8.310 nan 0.000 0.472 267 W N 2.083 122.834 121.300 -0.915 0.000 2.381 267 W HA -0.036 4.622 4.660 -0.003 0.000 0.301 267 W C 1.499 177.825 176.519 -0.322 0.000 1.205 267 W CA 0.774 57.727 57.345 -0.654 0.000 1.285 267 W CB -0.298 28.835 29.460 -0.546 0.000 1.133 267 W HN 0.259 nan 8.180 nan 0.000 0.521 268 L N 0.992 121.996 121.223 -0.366 0.000 2.141 268 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 268 L C 2.806 179.498 176.870 -0.295 0.000 1.094 268 L CA 1.307 55.928 54.840 -0.366 0.000 0.763 268 L CB -0.959 40.910 42.059 -0.318 0.000 0.908 268 L HN -0.053 nan 8.230 nan 0.000 0.437 269 A N -0.039 122.633 122.820 -0.247 0.000 1.969 269 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 269 A C 2.146 179.623 177.584 -0.178 0.000 1.169 269 A CA 1.230 53.162 52.037 -0.175 0.000 0.635 269 A CB -0.506 18.417 19.000 -0.129 0.000 0.810 269 A HN 0.376 nan 8.150 nan 0.000 0.445 270 I N -1.109 119.308 120.570 -0.254 0.000 2.353 270 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 270 I C 2.621 178.564 176.117 -0.289 0.000 1.119 270 I CA 1.019 62.179 61.300 -0.233 0.000 1.417 270 I CB -0.269 37.583 38.000 -0.247 0.000 1.078 270 I HN 0.258 nan 8.210 nan 0.000 0.421 271 Q N 1.004 120.548 119.800 -0.428 0.000 2.047 271 Q HA -0.210 4.129 4.340 -0.002 0.000 0.211 271 Q C -0.540 175.355 176.000 -0.174 0.000 1.005 271 Q CA 2.470 58.069 55.803 -0.340 0.000 0.866 271 Q CB -1.523 27.016 28.738 -0.331 0.000 0.938 271 Q HN 0.374 nan 8.270 nan 0.000 0.414 272 P HA -0.095 nan 4.420 nan 0.000 0.220 272 P C 0.942 178.207 177.300 -0.057 0.000 1.148 272 P CA 1.111 64.162 63.100 -0.082 0.000 0.803 272 P CB 0.034 31.690 31.700 -0.073 0.000 0.782 273 V N -0.062 119.818 119.914 -0.057 0.000 2.626 273 V HA -0.182 3.937 4.120 -0.002 0.000 0.252 273 V C 2.407 178.499 176.094 -0.003 0.000 1.067 273 V CA 1.864 64.156 62.300 -0.014 0.000 1.081 273 V CB -1.080 30.756 31.823 0.021 0.000 0.686 273 V HN 0.133 nan 8.190 nan 0.000 0.468 274 I N -3.909 116.643 120.570 -0.030 0.000 3.812 274 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 274 I C 1.269 177.370 176.117 -0.028 0.000 1.206 274 I CA 0.547 61.834 61.300 -0.022 0.000 1.370 274 I CB 0.137 38.125 38.000 -0.020 0.000 1.328 274 I HN -0.017 nan 8.210 nan 0.000 0.453 275 S N 1.623 117.299 115.700 -0.041 0.000 2.955 275 S HA 0.378 4.846 4.470 -0.002 0.000 0.294 275 S C 0.379 174.967 174.600 -0.021 0.000 1.198 275 S CA -0.176 58.008 58.200 -0.026 0.000 1.008 275 S CB -1.116 62.066 63.200 -0.030 0.000 1.279 275 S HN 0.413 nan 8.310 nan 0.000 0.508 276 S N 2.638 118.332 115.700 -0.010 0.000 3.550 276 S HA -0.078 4.391 4.470 -0.002 0.000 0.372 276 S C 0.425 175.019 174.600 -0.010 0.000 0.966 276 S CA 0.618 58.814 58.200 -0.006 0.000 1.229 276 S CB -1.857 61.343 63.200 -0.000 0.000 0.917 276 S HN 1.792 nan 8.310 nan 0.000 0.496 277 G N 0.592 109.385 108.800 -0.013 0.000 3.313 277 G HA2 0.055 4.014 3.960 -0.002 0.000 0.659 277 G HA3 0.055 4.014 3.960 -0.002 0.000 0.659 277 G C 0.042 174.941 174.900 -0.001 0.000 1.286 277 G CA -0.294 44.800 45.100 -0.010 0.000 1.077 277 G HN 0.561 nan 8.290 nan 0.000 0.551 278 R N 2.087 122.588 120.500 0.001 0.000 2.280 278 R HA 0.187 4.526 4.340 -0.002 0.000 0.207 278 R C 1.083 177.397 176.300 0.023 0.000 1.043 278 R CA 0.616 56.722 56.100 0.012 0.000 1.006 278 R CB 0.258 30.565 30.300 0.012 0.000 0.885 278 R HN 0.856 nan 8.270 nan 0.000 0.467 279 R N 1.640 122.152 120.500 0.020 0.000 2.650 279 R HA -0.141 4.197 4.340 -0.002 0.000 0.315 279 R C -1.250 175.077 176.300 0.046 0.000 0.986 279 R CA 0.632 56.747 56.100 0.024 0.000 0.744 279 R CB -1.180 29.134 30.300 0.023 0.000 2.072 279 R HN 0.638 nan 8.270 nan 0.000 0.477 280 S N 1.692 117.422 115.700 0.049 0.000 2.638 280 S HA 0.611 5.080 4.470 -0.002 0.000 0.302 280 S C -0.244 174.386 174.600 0.049 0.000 1.096 280 S CA -1.224 57.023 58.200 0.078 0.000 0.953 280 S CB 2.048 65.314 63.200 0.111 0.000 1.107 280 S HN 0.364 nan 8.310 nan 0.000 0.503 281 K N 0.609 121.037 120.400 0.046 0.000 2.295 281 K HA 0.470 4.788 4.320 -0.002 0.000 0.270 281 K C -0.763 175.856 176.600 0.032 0.000 1.011 281 K CA -0.259 56.033 56.287 0.009 0.000 0.953 281 K CB 0.700 33.178 32.500 -0.037 0.000 0.956 281 K HN 0.683 nan 8.250 nan 0.000 0.477 282 I N 2.844 123.441 120.570 0.045 0.000 2.586 282 I HA 0.282 4.451 4.170 -0.002 0.000 0.288 282 I C -1.753 174.511 176.117 0.246 0.000 1.147 282 I CA -0.889 60.507 61.300 0.161 0.000 1.047 282 I CB 1.129 39.268 38.000 0.233 0.000 1.244 282 I HN 0.421 nan 8.210 nan 0.000 0.429 283 I N 8.422 129.182 120.570 0.316 0.000 2.418 283 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 283 I C -0.532 175.843 176.117 0.429 0.000 1.008 283 I CA -0.090 61.426 61.300 0.361 0.000 1.104 283 I CB 1.697 39.876 38.000 0.299 0.000 1.264 283 I HN 0.358 nan 8.210 nan 0.000 0.438 284 I N 5.692 126.507 120.570 0.407 0.000 2.378 284 I HA 0.534 4.702 4.170 -0.002 0.000 0.291 284 I C -0.227 176.038 176.117 0.246 0.000 0.992 284 I CA -0.391 61.068 61.300 0.266 0.000 1.154 284 I CB 1.935 40.081 38.000 0.243 0.000 1.315 284 I HN 0.593 nan 8.210 nan 0.000 0.448 285 T N 1.104 115.752 114.554 0.157 0.000 2.881 285 T HA 0.737 5.086 4.350 -0.002 0.000 0.290 285 T C -0.570 174.090 174.700 -0.067 0.000 1.000 285 T CA -0.703 61.476 62.100 0.131 0.000 0.978 285 T CB 2.091 71.126 68.868 0.278 0.000 0.997 285 T HN 0.653 nan 8.240 nan 0.000 0.443 286 T N 1.247 115.685 114.554 -0.194 0.000 2.827 286 T HA 0.596 4.945 4.350 -0.002 0.000 0.328 286 T C -0.535 173.954 174.700 -0.352 0.000 1.598 286 T CA -0.200 61.703 62.100 -0.328 0.000 1.043 286 T CB 1.503 70.010 68.868 -0.603 0.000 1.447 286 T HN 1.240 nan 8.240 nan 0.000 0.491 287 T N 2.499 116.911 114.554 -0.236 0.000 2.904 287 T HA 0.669 5.018 4.350 -0.002 0.000 0.290 287 T C -2.482 172.046 174.700 -0.287 0.000 1.018 287 T CA -1.297 60.672 62.100 -0.218 0.000 1.075 287 T CB 0.942 69.753 68.868 -0.096 0.000 0.986 287 T HN 0.474 nan 8.240 nan 0.000 0.523 288 P HA 0.301 nan 4.420 nan 0.000 0.276 288 P C -0.751 176.360 177.300 -0.314 0.000 1.244 288 P CA -0.547 62.345 63.100 -0.346 0.000 0.801 288 P CB 0.463 31.690 31.700 -0.789 0.000 1.006 289 N N 0.135 118.647 118.700 -0.313 0.000 2.726 289 N HA 0.341 5.079 4.740 -0.002 0.000 0.253 289 N C 0.253 175.644 175.510 -0.198 0.000 1.530 289 N CA 0.398 53.161 53.050 -0.477 0.000 0.772 289 N CB -0.088 37.669 38.487 -1.217 0.000 1.220 289 N HN 0.776 nan 8.380 nan 0.000 0.508 290 G N 0.956 109.734 108.800 -0.037 0.000 2.601 290 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.261 290 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.261 290 G C -0.013 174.897 174.900 0.017 0.000 1.289 290 G CA 0.026 45.122 45.100 -0.006 0.000 0.920 290 G HN 0.408 nan 8.290 nan 0.000 0.571 291 L N 2.152 123.281 121.223 -0.156 0.000 3.001 291 L HA 0.232 4.570 4.340 -0.002 0.000 0.234 291 L C 1.354 178.131 176.870 -0.155 0.000 1.321 291 L CA -0.173 54.468 54.840 -0.332 0.000 1.138 291 L CB -1.334 40.424 42.059 -0.501 0.000 1.503 291 L HN 0.643 nan 8.230 nan 0.000 0.487 292 N N -0.618 118.025 118.700 -0.095 0.000 2.318 292 N HA -0.090 4.649 4.740 -0.002 0.000 0.283 292 N C 1.455 176.925 175.510 -0.066 0.000 1.306 292 N CA 0.223 53.218 53.050 -0.092 0.000 0.941 292 N CB -0.245 38.137 38.487 -0.175 0.000 1.059 292 N HN 0.256 nan 8.380 nan 0.000 0.496 293 H N -2.217 116.861 119.070 0.013 0.000 2.456 293 H HA -0.081 4.473 4.556 -0.002 0.000 0.296 293 H C 1.759 177.056 175.328 -0.051 0.000 1.079 293 H CA 0.954 56.998 56.048 -0.007 0.000 1.322 293 H CB -0.596 29.191 29.762 0.043 0.000 1.388 293 H HN 0.537 nan 8.280 nan 0.000 0.538 294 F N 1.564 121.166 119.950 -0.581 0.000 2.146 294 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 294 F C 2.646 178.395 175.800 -0.085 0.000 1.096 294 F CA 0.872 58.670 58.000 -0.337 0.000 1.275 294 F CB -0.458 38.310 39.000 -0.388 0.000 1.008 294 F HN 0.033 nan 8.300 nan 0.000 0.480 295 Y N 1.700 121.777 120.300 -0.372 0.000 2.151 295 Y HA -0.319 4.230 4.550 -0.003 0.000 0.284 295 Y C 1.871 177.504 175.900 -0.446 0.000 1.166 295 Y CA 2.307 60.026 58.100 -0.636 0.000 1.163 295 Y CB -0.760 37.324 38.460 -0.627 0.000 0.974 295 Y HN 0.135 nan 8.280 nan 0.000 0.511 296 D N -0.257 120.007 120.400 -0.227 0.000 2.178 296 D HA -0.159 4.480 4.640 -0.002 0.000 0.202 296 D C 2.137 178.285 176.300 -0.253 0.000 0.974 296 D CA 1.365 55.245 54.000 -0.200 0.000 0.841 296 D CB -0.145 40.623 40.800 -0.052 0.000 0.953 296 D HN 0.304 nan 8.370 nan 0.000 0.478 297 I N 0.009 120.391 120.570 -0.314 0.000 2.163 297 I HA -0.199 3.970 4.170 -0.002 0.000 0.240 297 I C 2.357 178.291 176.117 -0.305 0.000 1.081 297 I CA 0.899 62.004 61.300 -0.325 0.000 1.353 297 I CB -1.425 36.343 38.000 -0.386 0.000 1.054 297 I HN 0.316 nan 8.210 nan 0.000 0.407 298 W N 2.309 123.202 121.300 -0.678 0.000 2.335 298 W HA -0.259 4.400 4.660 -0.002 0.000 0.311 298 W C 2.351 178.620 176.519 -0.415 0.000 1.213 298 W CA 2.196 59.201 57.345 -0.568 0.000 1.274 298 W CB -0.284 28.733 29.460 -0.738 0.000 1.148 298 W HN 0.135 nan 8.180 nan 0.000 0.498 299 T N 1.207 115.474 114.554 -0.477 0.000 2.708 299 T HA -0.171 4.178 4.350 -0.002 0.000 0.266 299 T C 2.033 176.570 174.700 -0.272 0.000 1.037 299 T CA 2.194 64.026 62.100 -0.446 0.000 1.146 299 T CB -0.746 67.788 68.868 -0.557 0.000 0.865 299 T HN 0.239 nan 8.240 nan 0.000 0.435 300 A N 1.206 123.901 122.820 -0.209 0.000 1.972 300 A HA 0.180 4.499 4.320 -0.002 0.000 0.219 300 A C 2.574 180.112 177.584 -0.076 0.000 1.169 300 A CA 1.790 53.775 52.037 -0.086 0.000 0.635 300 A CB -0.929 18.061 19.000 -0.017 0.000 0.810 300 A HN 0.511 nan 8.150 nan 0.000 0.446 301 A N -0.913 121.808 122.820 -0.165 0.000 1.872 301 A HA 0.062 4.381 4.320 -0.002 0.000 0.214 301 A C 2.201 179.626 177.584 -0.264 0.000 1.187 301 A CA 1.559 53.508 52.037 -0.148 0.000 0.614 301 A CB -0.885 18.008 19.000 -0.179 0.000 0.826 301 A HN 0.364 nan 8.150 nan 0.000 0.442 302 V N 0.324 119.936 119.914 -0.502 0.000 2.515 302 V HA -0.174 3.944 4.120 -0.002 0.000 0.250 302 V C 2.033 178.053 176.094 -0.123 0.000 1.058 302 V CA 2.036 64.016 62.300 -0.533 0.000 1.064 302 V CB -0.568 30.694 31.823 -0.936 0.000 0.675 302 V HN 0.627 nan 8.190 nan 0.000 0.461 303 E N -0.495 119.712 120.200 0.012 0.000 2.489 303 E HA 0.184 4.532 4.350 -0.002 0.000 0.193 303 E C 1.458 178.115 176.600 0.096 0.000 1.057 303 E CA 0.508 57.006 56.400 0.165 0.000 0.866 303 E CB 0.200 29.969 29.700 0.115 0.000 0.916 303 E HN 0.620 nan 8.360 nan 0.000 0.500 304 G N 2.025 110.848 108.800 0.038 0.000 2.176 304 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.252 304 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.252 304 G C 0.695 175.637 174.900 0.070 0.000 1.024 304 G CA 0.871 46.002 45.100 0.052 0.000 0.755 304 G HN 0.250 nan 8.290 nan 0.000 0.507 305 K N 0.076 120.515 120.400 0.064 0.000 2.172 305 K HA 0.217 4.536 4.320 -0.002 0.000 0.203 305 K C 1.818 178.481 176.600 0.104 0.000 1.040 305 K CA 0.834 57.168 56.287 0.078 0.000 0.974 305 K CB 0.063 32.602 32.500 0.064 0.000 0.857 305 K HN 0.568 nan 8.250 nan 0.000 0.464 306 S N 0.292 116.071 115.700 0.132 0.000 2.548 306 S HA 0.176 4.644 4.470 -0.002 0.000 0.277 306 S C 1.096 175.833 174.600 0.229 0.000 1.315 306 S CA -0.506 57.828 58.200 0.223 0.000 1.050 306 S CB 1.466 64.856 63.200 0.316 0.000 0.918 306 S HN 0.336 nan 8.310 nan 0.000 0.497 307 G N 1.908 110.821 108.800 0.188 0.000 2.687 307 G HA2 0.022 3.981 3.960 -0.002 0.000 0.209 307 G HA3 0.022 3.981 3.960 -0.002 0.000 0.209 307 G C 0.015 174.951 174.900 0.061 0.000 1.146 307 G CA -0.206 44.947 45.100 0.090 0.000 0.787 307 G HN 0.644 nan 8.290 nan 0.000 0.532 308 F N -0.045 119.949 119.950 0.074 0.000 2.518 308 F HA 0.298 4.824 4.527 -0.003 0.000 0.359 308 F C 0.800 176.618 175.800 0.030 0.000 1.118 308 F CA -0.473 57.575 58.000 0.080 0.000 1.287 308 F CB 1.015 40.088 39.000 0.121 0.000 1.132 308 F HN -0.064 nan 8.300 nan 0.000 0.587 309 E N 5.859 126.179 120.200 0.201 0.000 2.046 309 E HA 0.266 4.614 4.350 -0.002 0.000 0.279 309 E C -2.541 174.154 176.600 0.159 0.000 0.989 309 E CA -2.643 53.829 56.400 0.120 0.000 0.798 309 E CB 0.539 30.283 29.700 0.072 0.000 1.086 309 E HN 0.046 nan 8.360 nan 0.000 0.399 310 P HA 0.098 nan 4.420 nan 0.000 0.276 310 P C -1.351 176.076 177.300 0.213 0.000 1.230 310 P CA -0.182 62.893 63.100 -0.042 0.000 0.776 310 P CB 0.430 31.744 31.700 -0.643 0.000 0.888 311 Y N 1.124 121.621 120.300 0.329 0.000 2.534 311 Y HA 0.594 5.142 4.550 -0.003 0.000 0.345 311 Y C -1.170 174.964 175.900 0.390 0.000 1.031 311 Y CA -0.448 57.825 58.100 0.290 0.000 1.022 311 Y CB 2.253 40.821 38.460 0.180 0.000 1.292 311 Y HN 0.469 nan 8.280 nan 0.000 0.459 312 T N 3.615 117.750 114.554 -0.698 0.000 2.923 312 T HA 0.883 5.232 4.350 -0.002 0.000 0.311 312 T C -1.985 172.285 174.700 -0.716 0.000 1.183 312 T CA -0.010 61.782 62.100 -0.513 0.000 1.020 312 T CB 0.921 69.675 68.868 -0.190 0.000 1.165 312 T HN 1.262 nan 8.240 nan 0.000 0.482 313 A N 3.744 126.304 122.820 -0.434 0.000 2.566 313 A HA 0.828 5.147 4.320 -0.002 0.000 0.297 313 A C -0.811 176.563 177.584 -0.351 0.000 1.059 313 A CA -0.791 51.034 52.037 -0.353 0.000 0.691 313 A CB 0.890 19.755 19.000 -0.225 0.000 1.282 313 A HN 1.216 nan 8.150 nan 0.000 0.401 314 I N -2.095 118.240 120.570 -0.391 0.000 3.580 314 I HA 0.580 4.749 4.170 -0.002 0.000 0.296 314 I C 1.412 177.276 176.117 -0.421 0.000 1.146 314 I CA -1.270 59.816 61.300 -0.357 0.000 1.051 314 I CB 0.953 38.770 38.000 -0.306 0.000 1.364 314 I HN 0.952 nan 8.210 nan 0.000 0.482 315 W N 2.205 123.308 121.300 -0.329 0.000 2.305 315 W HA -0.247 4.412 4.660 -0.002 0.000 0.308 315 W C 1.457 177.677 176.519 -0.498 0.000 1.226 315 W CA 2.042 59.171 57.345 -0.360 0.000 1.253 315 W CB -1.686 27.595 29.460 -0.297 0.000 1.146 315 W HN 0.814 nan 8.180 nan 0.000 0.507 316 N N 0.946 118.758 118.700 -1.481 0.000 2.573 316 N HA -0.120 4.619 4.740 -0.002 0.000 0.187 316 N C 1.272 176.368 175.510 -0.690 0.000 1.107 316 N CA 1.317 53.464 53.050 -1.505 0.000 0.918 316 N CB -0.549 36.475 38.487 -2.438 0.000 0.966 316 N HN 0.056 nan 8.380 nan 0.000 0.448 317 S N 0.394 115.786 115.700 -0.513 0.000 2.489 317 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 317 S C 0.825 175.345 174.600 -0.133 0.000 0.995 317 S CA 0.033 58.078 58.200 -0.259 0.000 0.934 317 S CB 0.195 63.169 63.200 -0.375 0.000 0.771 317 S HN 0.140 nan 8.310 nan 0.000 0.522 318 V N 3.954 123.734 119.914 -0.223 0.000 2.356 318 V HA 0.159 4.278 4.120 -0.002 0.000 0.258 318 V C 0.813 176.811 176.094 -0.161 0.000 1.065 318 V CA -0.206 62.017 62.300 -0.129 0.000 0.935 318 V CB 0.738 32.460 31.823 -0.167 0.000 1.061 318 V HN 0.213 nan 8.190 nan 0.000 0.484 319 K N 2.956 123.325 120.400 -0.052 0.000 2.555 319 K HA -0.035 4.284 4.320 -0.002 0.000 0.193 319 K C 1.460 178.011 176.600 -0.082 0.000 1.032 319 K CA 0.331 56.560 56.287 -0.096 0.000 1.004 319 K CB 0.270 32.784 32.500 0.023 0.000 0.804 319 K HN 0.584 nan 8.250 nan 0.000 0.496 320 E N 0.783 120.964 120.200 -0.032 0.000 2.152 320 E HA -0.054 4.294 4.350 -0.002 0.000 0.192 320 E C 1.705 178.240 176.600 -0.109 0.000 0.983 320 E CA 0.808 57.229 56.400 0.034 0.000 0.818 320 E CB -0.034 29.697 29.700 0.052 0.000 0.758 320 E HN 0.216 nan 8.360 nan 0.000 0.467 321 R N 0.006 120.323 120.500 -0.305 0.000 2.235 321 R HA 0.045 4.384 4.340 -0.002 0.000 0.213 321 R C 1.407 177.576 176.300 -0.217 0.000 1.059 321 R CA 0.551 56.325 56.100 -0.543 0.000 0.997 321 R CB -0.102 29.522 30.300 -1.127 0.000 0.884 321 R HN 0.189 nan 8.270 nan 0.000 0.462 322 L N -0.164 120.941 121.223 -0.196 0.000 2.591 322 L HA 0.091 4.430 4.340 -0.002 0.000 0.228 322 L C -0.260 176.243 176.870 -0.611 0.000 1.133 322 L CA 0.145 54.752 54.840 -0.389 0.000 0.880 322 L CB -0.015 41.753 42.059 -0.485 0.000 1.033 322 L HN 0.090 nan 8.230 nan 0.000 0.450 323 Y N 0.458 120.645 120.300 -0.188 0.000 2.350 323 Y HA 0.242 4.791 4.550 -0.002 0.000 0.338 323 Y C 0.524 176.341 175.900 -0.138 0.000 0.961 323 Y CA -1.645 56.378 58.100 -0.129 0.000 1.100 323 Y CB 1.030 39.440 38.460 -0.083 0.000 1.179 323 Y HN 0.077 nan 8.280 nan 0.000 0.454 324 N N 0.334 119.062 118.700 0.047 0.000 2.322 324 N HA 0.011 4.749 4.740 -0.002 0.000 0.270 324 N C 0.351 175.873 175.510 0.020 0.000 1.286 324 N CA -0.168 52.907 53.050 0.043 0.000 0.948 324 N CB 0.431 38.950 38.487 0.054 0.000 1.164 324 N HN 0.505 nan 8.380 nan 0.000 0.551 325 D N -0.835 119.578 120.400 0.021 0.000 2.158 325 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 325 D C 0.874 177.184 176.300 0.016 0.000 0.995 325 D CA 1.179 55.182 54.000 0.006 0.000 0.846 325 D CB -0.063 40.742 40.800 0.008 0.000 0.941 325 D HN 0.600 nan 8.370 nan 0.000 0.456 326 E N 0.697 120.920 120.200 0.039 0.000 2.494 326 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 326 E C -0.399 176.253 176.600 0.085 0.000 1.074 326 E CA 0.104 56.537 56.400 0.055 0.000 0.867 326 E CB -0.010 29.724 29.700 0.057 0.000 0.924 326 E HN 0.107 nan 8.360 nan 0.000 0.502 327 D N 0.212 120.663 120.400 0.085 0.000 2.870 327 D HA -0.203 4.436 4.640 -0.002 0.000 0.228 327 D C -0.440 176.049 176.300 0.314 0.000 1.147 327 D CA 0.547 54.642 54.000 0.158 0.000 0.757 327 D CB -0.924 39.981 40.800 0.174 0.000 1.091 327 D HN 0.211 nan 8.370 nan 0.000 0.429 328 I N 0.327 121.067 120.570 0.283 0.000 2.493 328 I HA 0.315 4.484 4.170 -0.002 0.000 0.298 328 I C 0.691 176.978 176.117 0.283 0.000 0.998 328 I CA -1.061 60.424 61.300 0.309 0.000 1.137 328 I CB 1.007 39.107 38.000 0.166 0.000 1.310 328 I HN -0.120 nan 8.210 nan 0.000 0.445 329 F N 6.288 126.287 119.950 0.081 0.000 2.578 329 F HA 0.056 4.581 4.527 -0.002 0.000 0.381 329 F C 1.032 176.731 175.800 -0.170 0.000 1.069 329 F CA 0.467 58.251 58.000 -0.360 0.000 1.231 329 F CB 0.350 39.145 39.000 -0.343 0.000 1.086 329 F HN 0.616 nan 8.300 nan 0.000 0.564 330 D N 2.767 122.688 120.400 -0.799 0.000 2.562 330 D HA 0.047 4.685 4.640 -0.002 0.000 0.246 330 D C 0.268 176.232 176.300 -0.559 0.000 1.347 330 D CA 0.076 53.790 54.000 -0.475 0.000 0.800 330 D CB -0.691 40.010 40.800 -0.165 0.000 1.111 330 D HN 0.583 nan 8.370 nan 0.000 0.508 331 D N 0.760 120.375 120.400 -1.309 0.000 2.751 331 D HA -0.152 4.486 4.640 -0.002 0.000 0.233 331 D C 1.189 177.547 176.300 0.096 0.000 1.149 331 D CA 1.979 55.578 54.000 -0.668 0.000 0.682 331 D CB -1.500 39.162 40.800 -0.230 0.000 1.068 331 D HN 0.748 nan 8.370 nan 0.000 0.429 332 G N -1.115 107.697 108.800 0.021 0.000 2.143 332 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.248 332 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.248 332 G C 0.987 176.127 174.900 0.401 0.000 0.991 332 G CA 0.628 45.955 45.100 0.377 0.000 0.689 332 G HN 0.460 nan 8.290 nan 0.000 0.522 333 W N 0.858 122.216 121.300 0.096 0.000 2.354 333 W HA -0.198 4.460 4.660 -0.002 0.000 0.315 333 W C 2.234 178.840 176.519 0.145 0.000 1.206 333 W CA 2.546 59.959 57.345 0.112 0.000 1.290 333 W CB -0.115 29.323 29.460 -0.038 0.000 1.152 333 W HN 0.648 nan 8.180 nan 0.000 0.489 334 Q N -1.643 118.271 119.800 0.189 0.000 2.250 334 Q HA -0.130 4.208 4.340 -0.002 0.000 0.200 334 Q C 2.033 178.000 176.000 -0.054 0.000 0.941 334 Q CA 1.263 57.075 55.803 0.015 0.000 0.872 334 Q CB -1.603 27.189 28.738 0.090 0.000 0.965 334 Q HN 0.205 nan 8.270 nan 0.000 0.480 335 W N 2.547 123.763 121.300 -0.141 0.000 2.318 335 W HA -0.266 4.393 4.660 -0.002 0.000 0.313 335 W C 2.319 178.635 176.519 -0.337 0.000 1.221 335 W CA 3.061 60.289 57.345 -0.195 0.000 1.266 335 W CB -0.340 29.033 29.460 -0.144 0.000 1.150 335 W HN 0.349 nan 8.180 nan 0.000 0.496 336 S N -0.082 115.513 115.700 -0.176 0.000 2.368 336 S HA -0.267 4.202 4.470 -0.002 0.000 0.225 336 S C 1.838 175.996 174.600 -0.736 0.000 1.030 336 S CA 1.602 59.436 58.200 -0.609 0.000 0.999 336 S CB -1.030 61.819 63.200 -0.585 0.000 0.844 336 S HN 0.403 nan 8.310 nan 0.000 0.459 337 I N 1.972 122.187 120.570 -0.592 0.000 2.179 337 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 337 I C 3.069 178.866 176.117 -0.533 0.000 1.088 337 I CA 1.694 62.592 61.300 -0.670 0.000 1.357 337 I CB -0.400 37.229 38.000 -0.620 0.000 1.051 337 I HN 0.377 nan 8.210 nan 0.000 0.409 338 Q N -0.306 119.210 119.800 -0.473 0.000 2.124 338 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 338 Q C 2.098 177.794 176.000 -0.507 0.000 0.977 338 Q CA 1.963 57.512 55.803 -0.424 0.000 0.850 338 Q CB -0.149 28.368 28.738 -0.368 0.000 0.901 338 Q HN 0.504 nan 8.270 nan 0.000 0.429 339 T N 0.883 114.999 114.554 -0.731 0.000 2.985 339 T HA 0.002 4.351 4.350 -0.002 0.000 0.266 339 T C 1.775 176.216 174.700 -0.432 0.000 1.076 339 T CA 0.436 62.122 62.100 -0.689 0.000 1.135 339 T CB 0.118 68.300 68.868 -1.144 0.000 0.890 339 T HN 0.150 nan 8.240 nan 0.000 0.480 340 I N 1.649 121.878 120.570 -0.568 0.000 2.163 340 I HA -0.027 4.142 4.170 -0.002 0.000 0.240 340 I C 1.046 176.990 176.117 -0.288 0.000 1.081 340 I CA 0.844 61.874 61.300 -0.449 0.000 1.353 340 I CB -1.055 36.611 38.000 -0.556 0.000 1.054 340 I HN 0.250 nan 8.210 nan 0.000 0.407 341 N N 1.145 119.663 118.700 -0.304 0.000 2.297 341 N HA 0.093 4.831 4.740 -0.002 0.000 0.232 341 N C 1.303 176.694 175.510 -0.199 0.000 1.311 341 N CA 1.150 54.065 53.050 -0.225 0.000 0.897 341 N CB 0.053 38.405 38.487 -0.225 0.000 1.137 341 N HN 0.409 nan 8.380 nan 0.000 0.449 342 G N -1.669 107.041 108.800 -0.150 0.000 2.205 342 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.269 342 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.269 342 G C 0.394 175.230 174.900 -0.107 0.000 0.977 342 G CA 1.543 46.568 45.100 -0.126 0.000 0.652 342 G HN 1.026 nan 8.290 nan 0.000 0.539 343 S N -2.660 112.976 115.700 -0.107 0.000 4.078 343 S HA 0.806 5.275 4.470 -0.002 0.000 0.290 343 S C -0.415 174.144 174.600 -0.069 0.000 1.069 343 S CA 0.625 58.781 58.200 -0.075 0.000 1.246 343 S CB 1.394 64.561 63.200 -0.055 0.000 1.659 343 S HN 1.201 nan 8.310 nan 0.000 0.624 344 S N -0.136 115.538 115.700 -0.044 0.000 2.556 344 S HA 0.581 5.050 4.470 -0.002 0.000 0.271 344 S C 0.426 175.021 174.600 -0.009 0.000 1.135 344 S CA -0.694 57.483 58.200 -0.037 0.000 0.858 344 S CB 1.616 64.801 63.200 -0.026 0.000 1.114 344 S HN 0.539 nan 8.310 nan 0.000 0.468 345 L N 1.888 123.093 121.223 -0.030 0.000 2.042 345 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 345 L C 2.656 179.557 176.870 0.052 0.000 1.076 345 L CA 2.163 57.000 54.840 -0.006 0.000 0.749 345 L CB -0.591 41.444 42.059 -0.040 0.000 0.893 345 L HN 0.945 nan 8.230 nan 0.000 0.432 346 A N -1.275 121.556 122.820 0.019 0.000 1.940 346 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 346 A C 2.286 179.884 177.584 0.023 0.000 1.176 346 A CA 2.010 54.056 52.037 0.016 0.000 0.631 346 A CB -0.525 18.474 19.000 -0.002 0.000 0.814 346 A HN 0.533 nan 8.150 nan 0.000 0.446 347 Q N -2.241 117.576 119.800 0.028 0.000 2.137 347 Q HA -0.057 4.282 4.340 -0.002 0.000 0.198 347 Q C 1.787 177.811 176.000 0.039 0.000 0.960 347 Q CA 1.061 56.871 55.803 0.012 0.000 0.847 347 Q CB -0.152 28.584 28.738 -0.002 0.000 0.915 347 Q HN 0.685 nan 8.270 nan 0.000 0.448 348 F N 1.027 120.951 119.950 -0.043 0.000 2.134 348 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 348 F C 2.074 177.883 175.800 0.016 0.000 1.097 348 F CA 1.420 59.425 58.000 0.008 0.000 1.264 348 F CB 0.120 39.076 39.000 -0.074 0.000 1.001 348 F HN -0.057 nan 8.300 nan 0.000 0.479 349 R N -0.286 120.302 120.500 0.148 0.000 2.096 349 R HA -0.213 4.126 4.340 -0.002 0.000 0.235 349 R C 2.281 178.539 176.300 -0.070 0.000 1.127 349 R CA 1.757 57.885 56.100 0.046 0.000 0.968 349 R CB -0.568 29.770 30.300 0.062 0.000 0.861 349 R HN 0.424 nan 8.270 nan 0.000 0.440 350 Q N 0.102 119.859 119.800 -0.072 0.000 2.172 350 Q HA -0.176 4.162 4.340 -0.002 0.000 0.200 350 Q C 1.642 177.532 176.000 -0.182 0.000 0.964 350 Q CA 1.416 57.159 55.803 -0.099 0.000 0.855 350 Q CB 0.292 28.994 28.738 -0.061 0.000 0.918 350 Q HN 0.163 nan 8.270 nan 0.000 0.444 351 E N -1.252 118.780 120.200 -0.279 0.000 2.127 351 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 351 E C 1.009 177.210 176.600 -0.665 0.000 0.964 351 E CA 0.920 57.021 56.400 -0.498 0.000 0.832 351 E CB 0.363 29.688 29.700 -0.625 0.000 0.790 351 E HN 0.387 nan 8.360 nan 0.000 0.465 352 H N -1.738 117.077 119.070 -0.424 0.000 2.893 352 H HA 0.222 4.776 4.556 -0.002 0.000 0.270 352 H C 0.897 176.084 175.328 -0.235 0.000 1.095 352 H CA 1.188 56.970 56.048 -0.444 0.000 1.186 352 H CB 1.080 30.249 29.762 -0.989 0.000 1.562 352 H HN 0.273 nan 8.280 nan 0.000 0.536 353 T N -3.286 111.190 114.554 -0.131 0.000 3.004 353 T HA 0.408 4.756 4.350 -0.002 0.000 0.266 353 T C 1.323 175.933 174.700 -0.150 0.000 0.986 353 T CA 0.450 62.518 62.100 -0.053 0.000 0.902 353 T CB 0.323 69.216 68.868 0.043 0.000 1.118 353 T HN 0.219 nan 8.240 nan 0.000 0.522 354 A N 0.724 123.409 122.820 -0.224 0.000 2.799 354 A HA 0.128 4.447 4.320 -0.002 0.000 0.287 354 A C 0.777 178.107 177.584 -0.423 0.000 1.484 354 A CA 0.758 52.589 52.037 -0.344 0.000 0.813 354 A CB -2.363 16.414 19.000 -0.372 0.000 1.009 354 A HN 1.701 nan 8.150 nan 0.000 0.545 355 A N -0.805 121.843 122.820 -0.288 0.000 2.304 355 A HA 0.722 5.041 4.320 -0.002 0.000 0.301 355 A C -0.075 177.342 177.584 -0.278 0.000 1.132 355 A CA -0.442 51.463 52.037 -0.220 0.000 0.819 355 A CB 0.204 19.173 19.000 -0.053 0.000 1.094 355 A HN 0.867 nan 8.150 nan 0.000 0.492 356 F N 1.154 121.091 119.950 -0.022 0.000 2.412 356 F HA 0.174 4.700 4.527 -0.002 0.000 0.348 356 F C 1.659 177.426 175.800 -0.055 0.000 1.102 356 F CA -0.050 57.932 58.000 -0.029 0.000 1.196 356 F CB 0.781 39.799 39.000 0.031 0.000 1.144 356 F HN 0.755 nan 8.300 nan 0.000 0.541 357 E N 2.791 123.044 120.200 0.089 0.000 2.005 357 E HA -0.143 4.206 4.350 -0.002 0.000 0.198 357 E C 1.840 178.439 176.600 -0.001 0.000 1.010 357 E CA 1.350 57.760 56.400 0.018 0.000 0.825 357 E CB -0.537 29.155 29.700 -0.013 0.000 0.769 357 E HN 0.802 nan 8.360 nan 0.000 0.456 358 G N 0.885 109.658 108.800 -0.046 0.000 3.397 358 G HA2 0.091 4.050 3.960 -0.002 0.000 0.248 358 G HA3 0.091 4.050 3.960 -0.002 0.000 0.248 358 G C -0.068 174.775 174.900 -0.097 0.000 1.284 358 G CA 0.463 45.515 45.100 -0.080 0.000 1.570 358 G HN 0.118 nan 8.290 nan 0.000 0.587 359 T N -1.221 113.310 114.554 -0.038 0.000 2.907 359 T HA 0.454 4.802 4.350 -0.002 0.000 0.344 359 T C 0.101 174.833 174.700 0.052 0.000 1.675 359 T CA 0.044 62.136 62.100 -0.013 0.000 1.076 359 T CB 0.943 69.782 68.868 -0.049 0.000 1.483 359 T HN 0.437 nan 8.240 nan 0.000 0.487 360 S N 1.387 117.123 115.700 0.060 0.000 2.661 360 S HA 0.556 5.024 4.470 -0.002 0.000 0.265 360 S C 1.728 176.409 174.600 0.136 0.000 1.225 360 S CA 0.123 58.372 58.200 0.083 0.000 0.986 360 S CB 0.541 63.777 63.200 0.061 0.000 1.008 360 S HN 1.195 nan 8.310 nan 0.000 0.565 361 G N 0.308 109.192 108.800 0.140 0.000 2.448 361 G HA2 0.071 4.030 3.960 -0.002 0.000 0.218 361 G HA3 0.071 4.030 3.960 -0.002 0.000 0.218 361 G C 0.776 175.815 174.900 0.232 0.000 1.135 361 G CA 0.684 45.896 45.100 0.187 0.000 0.784 361 G HN 1.114 nan 8.290 nan 0.000 0.543 362 T N -0.271 114.387 114.554 0.174 0.000 2.923 362 T HA 0.041 4.389 4.350 -0.002 0.000 0.304 362 T C 1.482 176.294 174.700 0.186 0.000 1.044 362 T CA 0.012 62.218 62.100 0.176 0.000 1.141 362 T CB 1.240 70.184 68.868 0.127 0.000 1.023 362 T HN 0.030 nan 8.240 nan 0.000 0.533 363 L N 3.348 124.655 121.223 0.141 0.000 1.989 363 L HA 0.074 4.413 4.340 -0.002 0.000 0.211 363 L C 0.962 177.813 176.870 -0.032 0.000 1.071 363 L CA 1.667 56.456 54.840 -0.084 0.000 0.749 363 L CB -0.509 41.387 42.059 -0.271 0.000 0.890 363 L HN 0.725 nan 8.230 nan 0.000 0.431 364 I N 0.951 121.520 120.570 -0.001 0.000 2.371 364 I HA 0.140 4.308 4.170 -0.002 0.000 0.290 364 I C 0.709 176.811 176.117 -0.026 0.000 1.028 364 I CA -0.174 61.075 61.300 -0.085 0.000 1.345 364 I CB 0.112 37.969 38.000 -0.238 0.000 1.407 364 I HN 0.327 nan 8.210 nan 0.000 0.501 365 S N 3.864 119.543 115.700 -0.034 0.000 2.560 365 S HA 0.155 4.624 4.470 -0.002 0.000 0.284 365 S C 1.419 176.004 174.600 -0.024 0.000 1.327 365 S CA -0.126 58.066 58.200 -0.013 0.000 1.055 365 S CB 1.106 64.293 63.200 -0.021 0.000 0.868 365 S HN 0.869 nan 8.310 nan 0.000 0.506 366 G N 2.135 110.930 108.800 -0.008 0.000 2.462 366 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 366 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 366 G C 1.168 176.054 174.900 -0.023 0.000 1.121 366 G CA 0.906 46.000 45.100 -0.011 0.000 0.758 366 G HN 0.777 nan 8.290 nan 0.000 0.559 367 M N -0.529 119.054 119.600 -0.028 0.000 2.202 367 M HA -0.050 4.429 4.480 -0.002 0.000 0.262 367 M C 2.337 178.611 176.300 -0.043 0.000 1.063 367 M CA 1.715 56.994 55.300 -0.034 0.000 1.097 367 M CB 0.084 32.663 32.600 -0.036 0.000 1.382 367 M HN 0.212 nan 8.290 nan 0.000 0.413 368 K N 0.079 120.446 120.400 -0.055 0.000 2.202 368 K HA 0.123 4.441 4.320 -0.002 0.000 0.201 368 K C 1.407 177.961 176.600 -0.077 0.000 1.051 368 K CA 0.938 57.179 56.287 -0.076 0.000 0.977 368 K CB -0.284 32.153 32.500 -0.104 0.000 0.792 368 K HN 0.368 nan 8.250 nan 0.000 0.469 369 L N 0.355 121.539 121.223 -0.065 0.000 2.456 369 L HA -0.007 4.332 4.340 -0.002 0.000 0.224 369 L C 1.966 178.825 176.870 -0.019 0.000 1.148 369 L CA 0.860 55.673 54.840 -0.045 0.000 0.825 369 L CB -0.323 41.724 42.059 -0.020 0.000 0.937 369 L HN 0.200 nan 8.230 nan 0.000 0.450 370 A N -0.810 121.996 122.820 -0.023 0.000 2.030 370 A HA 0.025 4.344 4.320 -0.002 0.000 0.215 370 A C 2.091 179.664 177.584 -0.019 0.000 1.164 370 A CA 0.534 52.564 52.037 -0.013 0.000 0.697 370 A CB -0.112 18.880 19.000 -0.015 0.000 0.827 370 A HN 0.173 nan 8.150 nan 0.000 0.457 371 V N 0.245 120.140 119.914 -0.033 0.000 3.129 371 V HA 0.029 4.148 4.120 -0.002 0.000 0.259 371 V C 1.086 177.153 176.094 -0.044 0.000 1.116 371 V CA 0.468 62.744 62.300 -0.040 0.000 1.127 371 V CB -0.771 31.023 31.823 -0.048 0.000 0.742 371 V HN 0.501 nan 8.190 nan 0.000 0.474 372 M N 1.737 121.314 119.600 -0.038 0.000 2.292 372 M HA 0.150 4.629 4.480 -0.002 0.000 0.342 372 M C -0.185 176.111 176.300 -0.006 0.000 1.538 372 M CA 0.362 55.643 55.300 -0.033 0.000 1.163 372 M CB 0.085 32.663 32.600 -0.037 0.000 1.823 372 M HN 0.118 nan 8.290 nan 0.000 0.462 373 D N 3.185 123.559 120.400 -0.043 0.000 2.277 373 D HA 0.567 5.205 4.640 -0.002 0.000 0.250 373 D C -1.082 175.198 176.300 -0.033 0.000 1.032 373 D CA -0.167 53.758 54.000 -0.126 0.000 0.947 373 D CB 0.938 41.630 40.800 -0.180 0.000 1.159 373 D HN 0.304 nan 8.370 nan 0.000 0.460 374 F N -0.374 119.573 119.950 -0.005 0.000 2.618 374 F HA 0.661 5.186 4.527 -0.002 0.000 0.332 374 F C -0.601 175.197 175.800 -0.003 0.000 1.061 374 F CA -1.269 56.722 58.000 -0.015 0.000 0.974 374 F CB 0.684 39.663 39.000 -0.036 0.000 1.310 374 F HN 0.078 nan 8.300 nan 0.000 0.491 375 I N 1.538 122.264 120.570 0.260 0.000 2.382 375 I HA 0.208 4.376 4.170 -0.002 0.000 0.285 375 I C -0.353 176.025 176.117 0.434 0.000 1.007 375 I CA -0.650 60.786 61.300 0.227 0.000 1.142 375 I CB 1.540 39.570 38.000 0.051 0.000 1.289 375 I HN 0.722 nan 8.210 nan 0.000 0.453 376 E N 7.638 128.093 120.200 0.425 0.000 2.299 376 E HA 0.339 4.687 4.350 -0.002 0.000 0.272 376 E C -1.166 175.595 176.600 0.269 0.000 1.043 376 E CA -0.277 56.332 56.400 0.348 0.000 0.895 376 E CB 1.075 30.958 29.700 0.305 0.000 1.011 376 E HN 0.493 nan 8.360 nan 0.000 0.432 377 V N 1.181 121.256 119.914 0.268 0.000 3.007 377 V HA 0.485 4.603 4.120 -0.002 0.000 0.311 377 V C -0.242 175.906 176.094 0.090 0.000 1.120 377 V CA -0.999 61.389 62.300 0.147 0.000 0.980 377 V CB 1.804 33.662 31.823 0.059 0.000 1.033 377 V HN 0.546 nan 8.190 nan 0.000 0.429 378 T N 5.056 119.621 114.554 0.018 0.000 2.729 378 T HA 0.499 4.848 4.350 -0.002 0.000 0.296 378 T C -2.053 172.569 174.700 -0.129 0.000 0.928 378 T CA -0.333 61.751 62.100 -0.027 0.000 1.045 378 T CB 0.752 69.615 68.868 -0.008 0.000 0.902 378 T HN 0.861 nan 8.240 nan 0.000 0.500 379 P HA 0.317 nan 4.420 nan 0.000 0.274 379 P C -0.155 177.039 177.300 -0.177 0.000 1.256 379 P CA -0.560 62.289 63.100 -0.418 0.000 0.795 379 P CB 0.755 32.021 31.700 -0.724 0.000 1.038 380 D N -0.172 120.168 120.400 -0.101 0.000 2.273 380 D HA -0.036 4.603 4.640 -0.002 0.000 0.247 380 D C 1.121 177.382 176.300 -0.065 0.000 1.313 380 D CA 0.149 54.146 54.000 -0.004 0.000 0.974 380 D CB -0.145 40.752 40.800 0.163 0.000 1.157 380 D HN 0.318 nan 8.370 nan 0.000 0.533 381 D N -1.461 118.850 120.400 -0.147 0.000 2.117 381 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 381 D C 0.469 176.636 176.300 -0.221 0.000 0.987 381 D CA 1.431 55.288 54.000 -0.238 0.000 0.829 381 D CB -0.269 40.293 40.800 -0.397 0.000 0.961 381 D HN 0.453 nan 8.370 nan 0.000 0.460 382 H N -1.151 117.967 119.070 0.081 0.000 2.344 382 H HA 0.462 5.016 4.556 -0.002 0.000 0.333 382 H C 1.564 176.937 175.328 0.076 0.000 1.607 382 H CA -0.134 55.977 56.048 0.105 0.000 1.455 382 H CB 0.425 30.303 29.762 0.194 0.000 1.716 382 H HN 0.048 nan 8.280 nan 0.000 0.646 383 G N -0.178 108.764 108.800 0.237 0.000 3.327 383 G HA2 -0.014 3.944 3.960 -0.002 0.000 0.240 383 G HA3 -0.014 3.944 3.960 -0.002 0.000 0.240 383 G C -0.498 174.439 174.900 0.062 0.000 1.222 383 G CA -0.145 45.039 45.100 0.141 0.000 0.871 383 G HN 0.304 nan 8.290 nan 0.000 0.525 384 F N 1.990 121.830 119.950 -0.183 0.000 2.424 384 F HA 0.441 4.967 4.527 -0.003 0.000 0.356 384 F C -0.054 175.483 175.800 -0.439 0.000 1.110 384 F CA -1.280 56.497 58.000 -0.372 0.000 1.161 384 F CB 0.639 39.179 39.000 -0.766 0.000 1.115 384 F HN 0.132 nan 8.300 nan 0.000 0.507 385 H N 4.078 122.520 119.070 -1.046 0.000 2.556 385 H HA 0.250 4.804 4.556 -0.002 0.000 0.310 385 H C -0.503 173.903 175.328 -1.537 0.000 1.057 385 H CA -0.509 54.909 56.048 -1.049 0.000 1.264 385 H CB 0.932 30.103 29.762 -0.984 0.000 1.404 385 H HN 0.558 nan 8.280 nan 0.000 0.462 386 Q N 3.341 122.638 119.800 -0.837 0.000 2.331 386 Q HA 0.190 4.529 4.340 -0.002 0.000 0.257 386 Q C -0.400 175.347 176.000 -0.421 0.000 0.957 386 Q CA -0.365 55.143 55.803 -0.492 0.000 0.923 386 Q CB 0.425 29.183 28.738 0.033 0.000 1.212 386 Q HN 0.609 nan 8.270 nan 0.000 0.443 387 F N 2.224 122.180 119.950 0.011 0.000 2.274 387 F HA 0.282 4.807 4.527 -0.002 0.000 0.288 387 F C 0.299 176.131 175.800 0.053 0.000 1.069 387 F CA 0.344 58.361 58.000 0.028 0.000 1.343 387 F CB 0.442 39.476 39.000 0.056 0.000 1.089 387 F HN 0.294 nan 8.300 nan 0.000 0.517 388 K N 0.522 121.108 120.400 0.309 0.000 2.482 388 K HA 0.251 4.569 4.320 -0.002 0.000 0.251 388 K C -0.512 176.274 176.600 0.311 0.000 0.936 388 K CA -0.853 55.591 56.287 0.262 0.000 0.791 388 K CB 2.167 34.830 32.500 0.271 0.000 1.213 388 K HN -0.251 nan 8.250 nan 0.000 0.428 389 K N 2.537 123.062 120.400 0.208 0.000 2.455 389 K HA 0.062 4.380 4.320 -0.002 0.000 0.269 389 K C -2.242 174.408 176.600 0.082 0.000 0.972 389 K CA -1.038 55.320 56.287 0.117 0.000 0.938 389 K CB -0.128 32.404 32.500 0.053 0.000 0.931 389 K HN 0.428 nan 8.250 nan 0.000 0.507 390 P HA 0.069 nan 4.420 nan 0.000 0.271 390 P C -0.665 176.671 177.300 0.060 0.000 1.218 390 P CA 0.228 63.159 63.100 -0.283 0.000 0.780 390 P CB 0.719 31.965 31.700 -0.757 0.000 0.901 391 E N 2.654 123.022 120.200 0.280 0.000 2.266 391 E HA 0.357 4.706 4.350 -0.002 0.000 0.268 391 E C -2.387 174.320 176.600 0.178 0.000 0.879 391 E CA -2.396 54.118 56.400 0.189 0.000 0.762 391 E CB 1.399 31.210 29.700 0.185 0.000 1.199 391 E HN 0.355 nan 8.360 nan 0.000 0.422 392 P HA 0.039 nan 4.420 nan 0.000 0.267 392 P C -0.149 177.196 177.300 0.076 0.000 1.205 392 P CA 0.327 63.480 63.100 0.087 0.000 0.765 392 P CB 0.511 32.244 31.700 0.056 0.000 0.828 393 D N -0.148 120.294 120.400 0.070 0.000 3.070 393 D HA -0.129 4.510 4.640 -0.002 0.000 0.210 393 D C -0.014 176.291 176.300 0.009 0.000 1.103 393 D CA 0.916 54.939 54.000 0.039 0.000 0.980 393 D CB -0.869 39.948 40.800 0.028 0.000 1.100 393 D HN 0.560 nan 8.370 nan 0.000 0.423 394 R N 0.751 121.251 120.500 -0.001 0.000 2.346 394 R HA 0.394 4.732 4.340 -0.002 0.000 0.311 394 R C 0.332 176.426 176.300 -0.343 0.000 0.983 394 R CA -0.488 55.506 56.100 -0.176 0.000 0.880 394 R CB 1.411 31.580 30.300 -0.218 0.000 1.100 394 R HN -0.078 nan 8.270 nan 0.000 0.453 395 K N 3.101 123.306 120.400 -0.325 0.000 2.276 395 K HA 0.220 4.538 4.320 -0.002 0.000 0.283 395 K C -0.906 175.470 176.600 -0.375 0.000 1.044 395 K CA -0.008 56.147 56.287 -0.220 0.000 0.944 395 K CB 0.671 33.107 32.500 -0.106 0.000 1.012 395 K HN 0.369 nan 8.250 nan 0.000 0.472 396 Y N 1.578 121.972 120.300 0.157 0.000 2.562 396 Y HA 0.508 5.057 4.550 -0.001 0.000 0.343 396 Y C 0.002 175.999 175.900 0.162 0.000 1.025 396 Y CA -1.282 56.919 58.100 0.168 0.000 1.082 396 Y CB 1.411 40.004 38.460 0.221 0.000 1.264 396 Y HN 0.270 nan 8.280 nan 0.000 0.478 397 I N 1.698 122.468 120.570 0.334 0.000 2.569 397 I HA 0.603 4.771 4.170 -0.002 0.000 0.290 397 I C -0.803 175.465 176.117 0.252 0.000 1.088 397 I CA -0.873 60.605 61.300 0.297 0.000 1.047 397 I CB 1.605 39.851 38.000 0.411 0.000 1.237 397 I HN 0.741 nan 8.210 nan 0.000 0.421 398 A N 4.447 127.399 122.820 0.219 0.000 2.342 398 A HA 0.871 5.189 4.320 -0.002 0.000 0.323 398 A C -0.232 177.480 177.584 0.214 0.000 1.125 398 A CA -0.451 51.695 52.037 0.182 0.000 0.785 398 A CB 1.245 20.324 19.000 0.131 0.000 1.221 398 A HN 0.714 nan 8.150 nan 0.000 0.463 399 T N -0.336 114.349 114.554 0.217 0.000 2.863 399 T HA 0.648 4.996 4.350 -0.002 0.000 0.285 399 T C -0.975 173.819 174.700 0.157 0.000 1.009 399 T CA -0.582 61.652 62.100 0.223 0.000 0.989 399 T CB 1.328 70.366 68.868 0.283 0.000 1.004 399 T HN 0.990 nan 8.240 nan 0.000 0.455 400 L N 2.217 123.504 121.223 0.107 0.000 2.404 400 L HA 0.609 4.948 4.340 -0.002 0.000 0.272 400 L C -1.466 175.440 176.870 0.059 0.000 0.980 400 L CA -0.373 54.511 54.840 0.073 0.000 0.836 400 L CB 1.760 43.845 42.059 0.043 0.000 1.238 400 L HN 0.802 nan 8.230 nan 0.000 0.408 401 D N 4.391 124.841 120.400 0.083 0.000 2.443 401 D HA 0.298 4.936 4.640 -0.002 0.000 0.221 401 D C -0.586 175.789 176.300 0.124 0.000 1.097 401 D CA -0.060 53.987 54.000 0.079 0.000 0.865 401 D CB 0.637 41.484 40.800 0.079 0.000 1.034 401 D HN 0.595 nan 8.370 nan 0.000 0.511 402 C N 2.469 121.844 119.300 0.124 0.000 2.604 402 C HA 0.342 4.800 4.460 -0.002 0.000 0.396 402 C C 1.692 176.790 174.990 0.181 0.000 1.282 402 C CA -0.449 58.713 59.018 0.240 0.000 2.292 402 C CB 0.918 28.752 27.740 0.155 0.000 2.633 402 C HN 0.730 nan 8.230 nan 0.000 0.620 403 S N 0.534 116.339 115.700 0.176 0.000 2.136 403 S HA 0.097 4.565 4.470 -0.002 0.000 0.205 403 S C 0.922 175.504 174.600 -0.030 0.000 1.346 403 S CA 1.292 59.445 58.200 -0.078 0.000 1.084 403 S CB 0.215 63.148 63.200 -0.445 0.000 0.767 403 S HN 0.893 nan 8.310 nan 0.000 0.423 404 E N -3.092 117.061 120.200 -0.078 0.000 1.964 404 E HA 0.229 4.578 4.350 -0.002 0.000 0.242 404 E C 0.472 177.020 176.600 -0.087 0.000 1.079 404 E CA 0.560 56.917 56.400 -0.071 0.000 1.600 404 E CB 0.032 29.707 29.700 -0.042 0.000 3.831 404 E HN 0.741 nan 8.360 nan 0.000 0.963 405 G N 0.830 109.583 108.800 -0.079 0.000 3.753 405 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.196 405 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.196 405 G C -0.548 174.279 174.900 -0.120 0.000 1.538 405 G CA -0.285 44.765 45.100 -0.082 0.000 1.040 405 G HN 0.011 nan 8.290 nan 0.000 0.427 406 R N 1.956 122.342 120.500 -0.190 0.000 4.591 406 R HA 0.227 4.565 4.340 -0.002 0.000 0.174 406 R C 1.199 177.368 176.300 -0.220 0.000 0.321 406 R CA 1.026 56.962 56.100 -0.274 0.000 0.916 406 R CB -1.248 28.905 30.300 -0.244 0.000 0.952 406 R HN 1.789 nan 8.270 nan 0.000 0.264 407 G N 3.022 111.680 108.800 -0.236 0.000 2.330 407 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.239 407 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.239 407 G C 0.978 175.859 174.900 -0.031 0.000 0.818 407 G CA 0.178 45.211 45.100 -0.112 0.000 1.189 407 G HN 0.781 nan 8.290 nan 0.000 0.337 408 Q N 0.671 120.479 119.800 0.013 0.000 2.643 408 Q HA -0.349 3.990 4.340 -0.002 0.000 0.343 408 Q C 0.872 176.946 176.000 0.122 0.000 0.795 408 Q CA 2.725 58.567 55.803 0.064 0.000 1.005 408 Q CB -0.778 27.979 28.738 0.030 0.000 1.081 408 Q HN 1.046 nan 8.270 nan 0.000 0.785 409 D N -1.833 118.575 120.400 0.014 0.000 2.732 409 D HA 0.597 5.235 4.640 -0.002 0.000 0.292 409 D C -1.092 175.119 176.300 -0.147 0.000 1.135 409 D CA -0.734 53.288 54.000 0.037 0.000 1.071 409 D CB 0.165 41.055 40.800 0.150 0.000 1.457 409 D HN 0.151 nan 8.370 nan 0.000 0.547 410 Y N -0.971 119.180 120.300 -0.248 0.000 2.496 410 Y HA 0.363 4.911 4.550 -0.002 0.000 0.331 410 Y C 0.347 176.120 175.900 -0.212 0.000 1.140 410 Y CA -0.660 57.254 58.100 -0.310 0.000 1.166 410 Y CB 1.178 39.414 38.460 -0.373 0.000 1.249 410 Y HN 0.245 nan 8.280 nan 0.000 0.479 411 H N 1.055 120.169 119.070 0.072 0.000 2.690 411 H HA 0.568 5.122 4.556 -0.002 0.000 0.314 411 H C -0.693 174.711 175.328 0.126 0.000 1.069 411 H CA -0.338 55.754 56.048 0.073 0.000 1.436 411 H CB 0.857 30.642 29.762 0.039 0.000 1.462 411 H HN 0.647 nan 8.280 nan 0.000 0.511 412 A N 4.763 127.712 122.820 0.214 0.000 2.340 412 A HA 0.404 4.723 4.320 -0.002 0.000 0.297 412 A C -0.869 176.715 177.584 0.001 0.000 1.195 412 A CA -0.626 51.470 52.037 0.099 0.000 0.769 412 A CB 0.639 19.685 19.000 0.076 0.000 1.163 412 A HN 0.519 nan 8.150 nan 0.000 0.472 413 L N 3.819 124.998 121.223 -0.075 0.000 2.305 413 L HA 0.548 4.886 4.340 -0.002 0.000 0.284 413 L C -0.818 175.923 176.870 -0.216 0.000 1.013 413 L CA -0.086 54.718 54.840 -0.059 0.000 0.819 413 L CB 0.941 43.015 42.059 0.026 0.000 1.227 413 L HN 0.712 nan 8.230 nan 0.000 0.417 414 H N 6.082 125.161 119.070 0.015 0.000 2.457 414 H HA 0.490 5.045 4.556 -0.002 0.000 0.335 414 H C -0.782 174.536 175.328 -0.017 0.000 1.115 414 H CA -0.426 55.605 56.048 -0.028 0.000 1.219 414 H CB 2.039 31.763 29.762 -0.064 0.000 1.471 414 H HN 0.530 nan 8.280 nan 0.000 0.491 415 I N 4.657 125.264 120.570 0.061 0.000 2.362 415 I HA 0.175 4.343 4.170 -0.002 0.000 0.289 415 I C -0.289 175.849 176.117 0.035 0.000 0.994 415 I CA -0.584 60.717 61.300 0.001 0.000 1.158 415 I CB 1.426 39.290 38.000 -0.227 0.000 1.315 415 I HN 0.262 nan 8.210 nan 0.000 0.451 416 I N 4.784 125.403 120.570 0.082 0.000 2.389 416 I HA 0.218 4.387 4.170 -0.002 0.000 0.288 416 I C -0.125 176.137 176.117 0.241 0.000 0.999 416 I CA -0.457 60.879 61.300 0.059 0.000 1.129 416 I CB 1.503 39.359 38.000 -0.240 0.000 1.288 416 I HN 0.526 nan 8.210 nan 0.000 0.444 417 D N 5.939 126.516 120.400 0.295 0.000 2.342 417 D HA 0.079 4.718 4.640 -0.002 0.000 0.260 417 D C 0.688 177.080 176.300 0.154 0.000 1.278 417 D CA 0.220 54.354 54.000 0.224 0.000 0.910 417 D CB 1.393 42.355 40.800 0.270 0.000 1.079 417 D HN 0.273 nan 8.370 nan 0.000 0.496 418 V N 3.587 123.518 119.914 0.028 0.000 3.650 418 V HA -0.101 4.017 4.120 -0.002 0.000 0.271 418 V C 2.106 178.255 176.094 0.092 0.000 1.281 418 V CA 0.711 62.992 62.300 -0.031 0.000 1.120 418 V CB 0.044 31.726 31.823 -0.236 0.000 0.856 418 V HN 0.589 nan 8.190 nan 0.000 0.443 419 T N 0.236 114.804 114.554 0.022 0.000 2.544 419 T HA -0.181 4.168 4.350 -0.002 0.000 0.264 419 T C 0.836 175.601 174.700 0.109 0.000 1.096 419 T CA 1.653 63.764 62.100 0.019 0.000 1.181 419 T CB -0.233 68.617 68.868 -0.031 0.000 0.864 419 T HN 0.447 nan 8.240 nan 0.000 0.415 420 D N 0.722 121.210 120.400 0.147 0.000 2.398 420 D HA 0.110 4.748 4.640 -0.002 0.000 0.264 420 D C 1.280 177.671 176.300 0.151 0.000 1.263 420 D CA -0.432 53.641 54.000 0.122 0.000 1.037 420 D CB 0.154 41.007 40.800 0.089 0.000 1.101 420 D HN 0.060 nan 8.370 nan 0.000 0.551 421 D N -0.812 119.609 120.400 0.036 0.000 2.234 421 D HA -0.030 4.609 4.640 -0.002 0.000 0.205 421 D C -0.148 175.997 176.300 -0.259 0.000 0.962 421 D CA 0.567 54.523 54.000 -0.074 0.000 0.855 421 D CB 0.551 41.306 40.800 -0.075 0.000 0.951 421 D HN -0.083 nan 8.370 nan 0.000 0.500 422 V N 2.535 122.368 119.914 -0.136 0.000 2.350 422 V HA 0.112 4.231 4.120 -0.002 0.000 0.276 422 V C -0.276 175.847 176.094 0.048 0.000 1.028 422 V CA -0.809 61.394 62.300 -0.161 0.000 0.860 422 V CB 1.168 32.944 31.823 -0.078 0.000 0.990 422 V HN 0.052 nan 8.190 nan 0.000 0.453 423 W N 3.273 124.615 121.300 0.070 0.000 2.272 423 W HA 0.528 5.186 4.660 -0.003 0.000 0.318 423 W C 0.404 176.929 176.519 0.011 0.000 1.255 423 W CA -0.842 56.556 57.345 0.088 0.000 1.200 423 W CB 0.427 30.008 29.460 0.200 0.000 1.170 423 W HN 0.566 nan 8.180 nan 0.000 0.549 424 E N 1.967 122.314 120.200 0.245 0.000 2.256 424 E HA 0.096 4.444 4.350 -0.002 0.000 0.268 424 E C -0.895 175.759 176.600 0.090 0.000 0.877 424 E CA -0.603 55.860 56.400 0.104 0.000 0.757 424 E CB 1.845 31.643 29.700 0.165 0.000 1.183 424 E HN 0.457 nan 8.360 nan 0.000 0.418 425 Q N 4.202 123.983 119.800 -0.032 0.000 2.286 425 Q HA 0.104 4.443 4.340 -0.002 0.000 0.265 425 Q C 0.453 176.600 176.000 0.245 0.000 1.080 425 Q CA -0.072 55.749 55.803 0.031 0.000 0.906 425 Q CB 0.840 29.539 28.738 -0.065 0.000 1.227 425 Q HN 0.595 nan 8.270 nan 0.000 0.409 426 V N 1.089 121.166 119.914 0.272 0.000 3.565 426 V HA 0.531 4.649 4.120 -0.002 0.000 0.260 426 V C 0.482 176.711 176.094 0.225 0.000 1.231 426 V CA 0.645 63.154 62.300 0.350 0.000 1.100 426 V CB 0.623 32.651 31.823 0.341 0.000 0.807 426 V HN 0.613 nan 8.190 nan 0.000 0.454 427 G N -0.509 108.315 108.800 0.040 0.000 2.755 427 G HA2 0.589 4.548 3.960 -0.002 0.000 0.297 427 G HA3 0.589 4.548 3.960 -0.002 0.000 0.297 427 G C -1.820 172.838 174.900 -0.403 0.000 1.441 427 G CA -0.311 44.541 45.100 -0.414 0.000 0.964 427 G HN 0.344 nan 8.290 nan 0.000 0.540 428 V N 1.800 121.224 119.914 -0.817 0.000 2.623 428 V HA 0.536 4.654 4.120 -0.002 0.000 0.304 428 V C -0.623 175.173 176.094 -0.497 0.000 1.054 428 V CA -0.751 61.217 62.300 -0.554 0.000 0.882 428 V CB 1.651 33.116 31.823 -0.597 0.000 1.002 428 V HN 0.807 nan 8.190 nan 0.000 0.424 429 L N 4.603 125.737 121.223 -0.148 0.000 2.275 429 L HA 0.592 4.931 4.340 -0.002 0.000 0.288 429 L C -0.397 176.537 176.870 0.106 0.000 1.046 429 L CA 0.305 55.179 54.840 0.058 0.000 0.805 429 L CB 0.707 42.852 42.059 0.143 0.000 1.193 429 L HN 0.814 nan 8.230 nan 0.000 0.426 430 H N 3.993 123.108 119.070 0.075 0.000 3.013 430 H HA 0.484 5.038 4.556 -0.002 0.000 0.326 430 H C -1.769 173.724 175.328 0.276 0.000 0.973 430 H CA -0.334 55.793 56.048 0.131 0.000 1.369 430 H CB 1.522 31.310 29.762 0.044 0.000 1.598 430 H HN 0.632 nan 8.280 nan 0.000 0.518 431 S N 3.499 119.256 115.700 0.096 0.000 2.543 431 S HA 0.110 4.579 4.470 -0.002 0.000 0.271 431 S C -0.183 174.285 174.600 -0.220 0.000 1.148 431 S CA -0.800 57.429 58.200 0.049 0.000 0.914 431 S CB 0.854 64.136 63.200 0.138 0.000 1.096 431 S HN 0.900 nan 8.310 nan 0.000 0.471 432 N N 1.956 120.317 118.700 -0.564 0.000 2.200 432 N HA 0.067 4.806 4.740 -0.002 0.000 0.224 432 N C 0.825 176.119 175.510 -0.360 0.000 1.179 432 N CA 0.445 53.035 53.050 -0.767 0.000 0.877 432 N CB 0.184 37.799 38.487 -1.452 0.000 1.072 432 N HN 0.577 nan 8.380 nan 0.000 0.519 433 T N -2.662 111.794 114.554 -0.163 0.000 2.990 433 T HA 0.369 4.718 4.350 -0.002 0.000 0.249 433 T C 0.687 175.400 174.700 0.021 0.000 1.039 433 T CA -0.141 61.922 62.100 -0.061 0.000 1.036 433 T CB 0.027 68.879 68.868 -0.026 0.000 0.994 433 T HN 0.047 nan 8.240 nan 0.000 0.489 434 I N 3.302 123.926 120.570 0.090 0.000 2.379 434 I HA 0.261 4.429 4.170 -0.002 0.000 0.290 434 I C 0.717 176.939 176.117 0.174 0.000 1.063 434 I CA -0.513 60.862 61.300 0.125 0.000 1.351 434 I CB 1.102 39.178 38.000 0.126 0.000 1.410 434 I HN 0.180 nan 8.210 nan 0.000 0.505 435 S N 5.846 121.608 115.700 0.104 0.000 2.568 435 S HA -0.063 4.406 4.470 -0.002 0.000 0.282 435 S C 1.546 176.199 174.600 0.089 0.000 1.338 435 S CA -0.369 57.906 58.200 0.123 0.000 1.045 435 S CB 0.390 63.615 63.200 0.043 0.000 0.873 435 S HN 0.756 nan 8.310 nan 0.000 0.516 436 H N 4.612 123.705 119.070 0.039 0.000 2.559 436 H HA 0.081 4.636 4.556 -0.002 0.000 0.273 436 H C 1.290 176.591 175.328 -0.045 0.000 1.000 436 H CA 0.842 56.867 56.048 -0.038 0.000 1.195 436 H CB -0.272 29.506 29.762 0.026 0.000 1.368 436 H HN 0.604 nan 8.280 nan 0.000 0.592 437 L N 0.791 121.729 121.223 -0.476 0.000 2.249 437 L HA 0.065 4.403 4.340 -0.002 0.000 0.207 437 L C 2.401 179.155 176.870 -0.192 0.000 1.090 437 L CA 0.852 55.461 54.840 -0.384 0.000 0.802 437 L CB -0.054 41.809 42.059 -0.326 0.000 0.947 437 L HN 0.272 nan 8.230 nan 0.000 0.453 438 I N -4.017 116.468 120.570 -0.141 0.000 3.956 438 I HA 0.025 4.194 4.170 -0.002 0.000 0.333 438 I C 2.025 178.067 176.117 -0.124 0.000 1.302 438 I CA 0.108 61.344 61.300 -0.107 0.000 1.122 438 I CB 0.262 38.221 38.000 -0.069 0.000 1.013 438 I HN 0.034 nan 8.210 nan 0.000 0.405 439 L N 2.485 123.624 121.223 -0.140 0.000 2.027 439 L HA 0.167 4.506 4.340 -0.002 0.000 0.206 439 L C -0.523 176.251 176.870 -0.160 0.000 1.074 439 L CA 2.085 56.822 54.840 -0.172 0.000 0.745 439 L CB -1.385 40.514 42.059 -0.265 0.000 0.898 439 L HN 0.091 nan 8.230 nan 0.000 0.433 440 P HA -0.188 nan 4.420 nan 0.000 0.216 440 P C 1.119 178.332 177.300 -0.146 0.000 1.157 440 P CA 1.846 64.874 63.100 -0.120 0.000 0.880 440 P CB -0.092 31.558 31.700 -0.083 0.000 0.791 441 D N -0.859 119.455 120.400 -0.144 0.000 2.084 441 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 441 D C 2.034 178.191 176.300 -0.238 0.000 0.990 441 D CA 1.122 55.024 54.000 -0.163 0.000 0.826 441 D CB -0.414 40.304 40.800 -0.136 0.000 0.971 441 D HN 0.140 nan 8.370 nan 0.000 0.453 442 I N 0.791 121.200 120.570 -0.268 0.000 2.163 442 I HA -0.266 3.902 4.170 -0.002 0.000 0.243 442 I C 2.596 178.516 176.117 -0.329 0.000 1.085 442 I CA 0.730 61.793 61.300 -0.395 0.000 1.347 442 I CB -0.244 37.510 38.000 -0.411 0.000 1.044 442 I HN -0.109 nan 8.210 nan 0.000 0.408 443 V N 0.353 120.167 119.914 -0.166 0.000 2.332 443 V HA -0.360 3.759 4.120 -0.002 0.000 0.248 443 V C 2.436 178.424 176.094 -0.177 0.000 1.055 443 V CA 2.195 64.454 62.300 -0.069 0.000 1.038 443 V CB -0.490 31.281 31.823 -0.086 0.000 0.651 443 V HN 0.460 nan 8.190 nan 0.000 0.450 444 M N 0.291 119.732 119.600 -0.265 0.000 2.080 444 M HA -0.242 4.237 4.480 -0.002 0.000 0.260 444 M C 2.446 178.587 176.300 -0.264 0.000 1.068 444 M CA 1.961 57.064 55.300 -0.327 0.000 1.109 444 M CB -0.282 32.160 32.600 -0.263 0.000 1.342 444 M HN 0.316 nan 8.290 nan 0.000 0.405 445 R N -0.939 119.354 120.500 -0.346 0.000 2.152 445 R HA -0.173 4.166 4.340 -0.002 0.000 0.232 445 R C 1.666 177.724 176.300 -0.405 0.000 1.117 445 R CA 1.496 57.366 56.100 -0.383 0.000 0.981 445 R CB -0.977 29.043 30.300 -0.467 0.000 0.870 445 R HN 0.454 nan 8.270 nan 0.000 0.451 446 Y N 1.523 121.679 120.300 -0.240 0.000 2.286 446 Y HA 0.046 4.595 4.550 -0.003 0.000 0.293 446 Y C 2.374 178.245 175.900 -0.048 0.000 1.124 446 Y CA 0.406 58.341 58.100 -0.276 0.000 1.178 446 Y CB -0.483 37.615 38.460 -0.603 0.000 1.010 446 Y HN -0.115 nan 8.280 nan 0.000 0.536 447 L N -1.236 120.016 121.223 0.049 0.000 2.046 447 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 447 L C 2.392 179.383 176.870 0.201 0.000 1.077 447 L CA 1.034 55.928 54.840 0.090 0.000 0.747 447 L CB -0.801 41.175 42.059 -0.137 0.000 0.896 447 L HN 0.098 nan 8.230 nan 0.000 0.432 448 V N -0.247 119.747 119.914 0.134 0.000 2.548 448 V HA -0.213 3.906 4.120 -0.002 0.000 0.249 448 V C 2.416 178.554 176.094 0.073 0.000 1.055 448 V CA 1.596 63.990 62.300 0.155 0.000 1.065 448 V CB 0.016 31.907 31.823 0.114 0.000 0.681 448 V HN 0.480 nan 8.190 nan 0.000 0.462 449 E N -0.691 119.524 120.200 0.025 0.000 2.106 449 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 449 E C 0.357 176.839 176.600 -0.197 0.000 0.984 449 E CA 1.023 57.374 56.400 -0.083 0.000 0.806 449 E CB -0.050 29.594 29.700 -0.094 0.000 0.750 449 E HN 0.772 nan 8.360 nan 0.000 0.458 450 Y N 1.474 121.740 120.300 -0.057 0.000 2.880 450 Y HA 0.165 4.713 4.550 -0.003 0.000 0.386 450 Y C -0.346 175.623 175.900 0.116 0.000 1.172 450 Y CA -0.583 57.413 58.100 -0.174 0.000 1.770 450 Y CB -0.131 38.060 38.460 -0.450 0.000 1.809 450 Y HN -0.006 nan 8.280 nan 0.000 0.472 451 N N 1.370 120.191 118.700 0.202 0.000 2.714 451 N HA -0.229 4.510 4.740 -0.002 0.000 0.253 451 N C -0.817 174.830 175.510 0.228 0.000 1.024 451 N CA 1.185 54.372 53.050 0.229 0.000 0.726 451 N CB -1.041 37.628 38.487 0.304 0.000 0.908 451 N HN 0.546 nan 8.380 nan 0.000 0.542 452 E N -2.802 117.523 120.200 0.208 0.000 2.240 452 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 452 E C 0.224 176.999 176.600 0.292 0.000 1.385 452 E CA 0.743 57.272 56.400 0.216 0.000 0.686 452 E CB -1.699 28.041 29.700 0.067 0.000 1.125 452 E HN 0.651 nan 8.360 nan 0.000 0.359 453 C N 2.743 122.269 119.300 0.377 0.000 2.624 453 C HA 0.227 4.686 4.460 -0.002 0.000 0.397 453 C C -1.508 173.695 174.990 0.355 0.000 1.331 453 C CA -1.404 57.826 59.018 0.353 0.000 1.716 453 C CB -0.269 27.659 27.740 0.314 0.000 2.452 453 C HN 0.276 nan 8.230 nan 0.000 0.586 454 P HA 0.175 nan 4.420 nan 0.000 0.269 454 P C -0.675 176.715 177.300 0.150 0.000 1.209 454 P CA 0.288 63.488 63.100 0.166 0.000 0.776 454 P CB 0.821 32.477 31.700 -0.073 0.000 0.876 455 V N 4.033 124.034 119.914 0.144 0.000 2.638 455 V HA 0.387 4.506 4.120 -0.002 0.000 0.306 455 V C -1.737 174.466 176.094 0.181 0.000 1.052 455 V CA -0.827 61.559 62.300 0.144 0.000 0.885 455 V CB 1.599 33.478 31.823 0.093 0.000 0.999 455 V HN 0.361 nan 8.190 nan 0.000 0.424 456 Y N 7.128 127.446 120.300 0.031 0.000 2.417 456 Y HA 0.624 5.173 4.550 -0.002 0.000 0.336 456 Y C -0.094 175.837 175.900 0.051 0.000 0.961 456 Y CA -1.391 56.725 58.100 0.026 0.000 1.215 456 Y CB 1.050 39.527 38.460 0.028 0.000 1.120 456 Y HN 0.574 nan 8.280 nan 0.000 0.499 457 I N 4.898 125.438 120.570 -0.051 0.000 2.353 457 I HA 0.195 4.364 4.170 -0.002 0.000 0.293 457 I C 0.213 176.212 176.117 -0.197 0.000 0.992 457 I CA -0.783 60.468 61.300 -0.082 0.000 1.268 457 I CB 1.344 39.331 38.000 -0.022 0.000 1.387 457 I HN 0.505 nan 8.210 nan 0.000 0.478 458 E N 6.609 126.726 120.200 -0.139 0.000 2.351 458 E HA 0.095 4.444 4.350 -0.002 0.000 0.266 458 E C -0.664 175.884 176.600 -0.086 0.000 1.031 458 E CA -0.379 55.941 56.400 -0.135 0.000 0.911 458 E CB 0.589 30.249 29.700 -0.067 0.000 0.986 458 E HN 0.502 nan 8.360 nan 0.000 0.446 459 L N 6.443 127.609 121.223 -0.096 0.000 2.391 459 L HA 0.093 4.431 4.340 -0.002 0.000 0.249 459 L C 0.259 177.107 176.870 -0.036 0.000 1.308 459 L CA -0.601 54.207 54.840 -0.054 0.000 1.209 459 L CB -1.057 40.973 42.059 -0.049 0.000 1.401 459 L HN 0.493 nan 8.230 nan 0.000 0.416 460 N N -0.766 117.919 118.700 -0.024 0.000 2.530 460 N HA 0.174 4.912 4.740 -0.002 0.000 0.283 460 N C 1.088 176.591 175.510 -0.012 0.000 1.238 460 N CA -0.216 52.825 53.050 -0.015 0.000 0.971 460 N CB 0.566 39.048 38.487 -0.007 0.000 1.195 460 N HN 0.191 nan 8.380 nan 0.000 0.583 461 S N -0.611 115.078 115.700 -0.017 0.000 2.368 461 S HA -0.256 4.212 4.470 -0.002 0.000 0.226 461 S C 1.559 176.140 174.600 -0.031 0.000 1.044 461 S CA 2.160 60.346 58.200 -0.024 0.000 1.062 461 S CB -1.476 61.703 63.200 -0.035 0.000 0.931 461 S HN 0.701 nan 8.310 nan 0.000 0.440 462 T N 1.595 116.120 114.554 -0.049 0.000 2.821 462 T HA 0.120 4.469 4.350 -0.002 0.000 0.267 462 T C 2.053 176.767 174.700 0.023 0.000 1.046 462 T CA 1.206 63.274 62.100 -0.053 0.000 1.139 462 T CB -1.134 67.702 68.868 -0.054 0.000 0.871 462 T HN 0.650 nan 8.240 nan 0.000 0.454 463 G N 1.385 110.195 108.800 0.017 0.000 2.433 463 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 463 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 463 G C 1.703 176.614 174.900 0.018 0.000 1.186 463 G CA 0.909 46.018 45.100 0.016 0.000 0.779 463 G HN 0.402 nan 8.290 nan 0.000 0.543 464 V N 0.971 120.893 119.914 0.014 0.000 2.250 464 V HA -0.263 3.855 4.120 -0.002 0.000 0.250 464 V C 3.072 179.192 176.094 0.043 0.000 1.060 464 V CA 2.538 64.851 62.300 0.022 0.000 1.030 464 V CB -0.797 31.037 31.823 0.019 0.000 0.643 464 V HN 0.519 nan 8.190 nan 0.000 0.445 465 S N -0.690 115.046 115.700 0.059 0.000 2.353 465 S HA -0.191 4.277 4.470 -0.002 0.000 0.222 465 S C 1.975 176.624 174.600 0.081 0.000 1.035 465 S CA 2.082 60.336 58.200 0.089 0.000 1.025 465 S CB -0.303 62.992 63.200 0.157 0.000 0.902 465 S HN 0.318 nan 8.310 nan 0.000 0.440 466 V N 2.341 122.301 119.914 0.076 0.000 2.332 466 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 466 V C 2.922 179.039 176.094 0.038 0.000 1.055 466 V CA 1.824 64.148 62.300 0.040 0.000 1.038 466 V CB -1.470 30.362 31.823 0.015 0.000 0.651 466 V HN 0.645 nan 8.190 nan 0.000 0.450 467 A N -0.174 122.673 122.820 0.044 0.000 1.917 467 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 467 A C 2.287 179.934 177.584 0.105 0.000 1.182 467 A CA 1.885 53.958 52.037 0.061 0.000 0.633 467 A CB -0.435 18.586 19.000 0.034 0.000 0.819 467 A HN 0.466 nan 8.150 nan 0.000 0.448 468 K N 0.169 120.624 120.400 0.092 0.000 2.009 468 K HA -0.103 4.216 4.320 -0.002 0.000 0.210 468 K C 2.313 178.978 176.600 0.108 0.000 1.049 468 K CA 1.659 58.012 56.287 0.110 0.000 0.929 468 K CB -0.910 31.638 32.500 0.080 0.000 0.714 468 K HN 0.463 nan 8.250 nan 0.000 0.440 469 S N 1.720 117.460 115.700 0.067 0.000 2.370 469 S HA -0.090 4.378 4.470 -0.002 0.000 0.226 469 S C 2.163 176.796 174.600 0.055 0.000 1.033 469 S CA 1.011 59.234 58.200 0.040 0.000 1.011 469 S CB -0.275 62.925 63.200 0.001 0.000 0.852 469 S HN 0.179 nan 8.310 nan 0.000 0.457 470 L N -0.688 120.580 121.223 0.074 0.000 2.005 470 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 470 L C 2.371 179.367 176.870 0.209 0.000 1.072 470 L CA 1.607 56.507 54.840 0.099 0.000 0.744 470 L CB -0.457 41.642 42.059 0.067 0.000 0.895 470 L HN 0.309 nan 8.230 nan 0.000 0.433 471 Y N -0.279 120.082 120.300 0.101 0.000 2.314 471 Y HA -0.176 4.373 4.550 -0.003 0.000 0.293 471 Y C 2.278 178.230 175.900 0.087 0.000 1.129 471 Y CA 1.469 59.640 58.100 0.118 0.000 1.201 471 Y CB 0.187 38.713 38.460 0.110 0.000 0.999 471 Y HN 0.088 nan 8.280 nan 0.000 0.541 472 M N -1.890 117.780 119.600 0.117 0.000 3.101 472 M HA 0.031 4.510 4.480 -0.002 0.000 0.236 472 M C 1.425 177.731 176.300 0.011 0.000 1.538 472 M CA 0.583 55.903 55.300 0.034 0.000 1.309 472 M CB -0.359 32.297 32.600 0.093 0.000 1.141 472 M HN -0.088 nan 8.290 nan 0.000 0.579 473 D N 1.595 122.013 120.400 0.030 0.000 2.097 473 D HA -0.052 4.586 4.640 -0.002 0.000 0.195 473 D C 1.986 178.289 176.300 0.005 0.000 0.989 473 D CA 1.396 55.403 54.000 0.011 0.000 0.827 473 D CB -0.165 40.640 40.800 0.009 0.000 0.966 473 D HN 0.281 nan 8.370 nan 0.000 0.456 474 L N 0.004 121.238 121.223 0.018 0.000 2.592 474 L HA 0.103 4.442 4.340 -0.002 0.000 0.227 474 L C 0.217 177.112 176.870 0.042 0.000 1.127 474 L CA 0.139 54.994 54.840 0.025 0.000 0.884 474 L CB -0.163 41.910 42.059 0.024 0.000 1.065 474 L HN -0.027 nan 8.230 nan 0.000 0.457 475 E N -1.354 118.853 120.200 0.012 0.000 2.722 475 E HA -0.308 4.040 4.350 -0.002 0.000 0.265 475 E C -0.134 176.449 176.600 -0.028 0.000 1.081 475 E CA 0.364 56.732 56.400 -0.053 0.000 0.781 475 E CB -1.538 28.128 29.700 -0.058 0.000 1.372 475 E HN 0.415 nan 8.360 nan 0.000 0.423 476 Y N 1.009 121.273 120.300 -0.061 0.000 2.496 476 Y HA 0.017 4.566 4.550 -0.002 0.000 0.334 476 Y C 1.357 177.260 175.900 0.005 0.000 1.080 476 Y CA 0.405 58.500 58.100 -0.007 0.000 1.355 476 Y CB 0.647 39.131 38.460 0.041 0.000 1.193 476 Y HN -0.048 nan 8.280 nan 0.000 0.523 477 E N 3.491 123.495 120.200 -0.327 0.000 2.489 477 E HA 0.071 4.419 4.350 -0.002 0.000 0.193 477 E C 0.633 177.226 176.600 -0.013 0.000 1.057 477 E CA 0.312 56.620 56.400 -0.152 0.000 0.866 477 E CB 0.269 29.873 29.700 -0.160 0.000 0.916 477 E HN 0.890 nan 8.360 nan 0.000 0.500 478 G N 1.231 109.925 108.800 -0.176 0.000 4.637 478 G HA2 0.250 4.208 3.960 -0.002 0.000 0.308 478 G HA3 0.250 4.208 3.960 -0.002 0.000 0.308 478 G C -0.371 174.751 174.900 0.369 0.000 1.377 478 G CA -0.187 44.964 45.100 0.084 0.000 1.176 478 G HN 0.046 nan 8.290 nan 0.000 0.601 479 V N 0.268 120.401 119.914 0.366 0.000 2.384 479 V HA 0.653 4.771 4.120 -0.002 0.000 0.287 479 V C -0.177 175.946 176.094 0.049 0.000 1.020 479 V CA -1.170 61.269 62.300 0.231 0.000 0.850 479 V CB 0.879 32.860 31.823 0.262 0.000 0.987 479 V HN 0.214 nan 8.190 nan 0.000 0.436 480 I N 6.363 126.943 120.570 0.018 0.000 2.529 480 I HA 0.428 4.596 4.170 -0.002 0.000 0.284 480 I C -0.017 176.163 176.117 0.104 0.000 1.082 480 I CA 0.215 61.491 61.300 -0.040 0.000 1.406 480 I CB 0.591 38.483 38.000 -0.180 0.000 1.405 480 I HN 0.674 nan 8.210 nan 0.000 0.548 481 C N 4.241 123.559 119.300 0.032 0.000 2.609 481 C HA 0.274 4.733 4.460 -0.002 0.000 0.313 481 C C 0.940 175.952 174.990 0.038 0.000 1.175 481 C CA -0.818 58.221 59.018 0.034 0.000 1.434 481 C CB 1.619 29.288 27.740 -0.119 0.000 2.005 481 C HN 0.802 nan 8.230 nan 0.000 0.471 482 D N 0.960 121.426 120.400 0.109 0.000 2.347 482 D HA 0.011 4.649 4.640 -0.002 0.000 0.213 482 D C 0.822 177.102 176.300 -0.034 0.000 0.985 482 D CA 0.803 54.848 54.000 0.075 0.000 0.879 482 D CB 0.300 41.216 40.800 0.193 0.000 0.919 482 D HN 0.675 nan 8.370 nan 0.000 0.526 483 S N -1.341 114.304 115.700 -0.091 0.000 2.752 483 S HA 0.302 4.771 4.470 -0.002 0.000 0.284 483 S C -0.250 174.219 174.600 -0.219 0.000 1.189 483 S CA -0.760 57.338 58.200 -0.170 0.000 0.835 483 S CB 0.523 63.702 63.200 -0.035 0.000 1.192 483 S HN -0.132 nan 8.310 nan 0.000 0.506 484 Y N 1.103 121.417 120.300 0.022 0.000 2.490 484 Y HA 0.122 4.671 4.550 -0.002 0.000 0.285 484 Y C 2.966 178.875 175.900 0.014 0.000 1.117 484 Y CA 1.220 59.328 58.100 0.014 0.000 1.262 484 Y CB -0.573 37.907 38.460 0.033 0.000 1.043 484 Y HN 0.927 nan 8.280 nan 0.000 0.553 485 T N -3.330 111.311 114.554 0.146 0.000 2.978 485 T HA -0.010 4.338 4.350 -0.002 0.000 0.262 485 T C 0.307 175.041 174.700 0.057 0.000 1.063 485 T CA 0.732 62.888 62.100 0.094 0.000 1.140 485 T CB -0.095 68.817 68.868 0.073 0.000 0.886 485 T HN -0.060 nan 8.240 nan 0.000 0.470 486 D N 1.774 122.196 120.400 0.036 0.000 2.460 486 D HA 0.347 4.986 4.640 -0.002 0.000 0.232 486 D C -0.334 175.963 176.300 -0.005 0.000 1.079 486 D CA -0.275 53.735 54.000 0.016 0.000 0.864 486 D CB 1.294 42.107 40.800 0.020 0.000 1.048 486 D HN 0.356 nan 8.370 nan 0.000 0.523 487 L N 2.152 123.364 121.223 -0.019 0.000 2.727 487 L HA 0.462 4.801 4.340 -0.002 0.000 0.237 487 L C 1.089 177.941 176.870 -0.031 0.000 1.370 487 L CA -0.306 54.494 54.840 -0.066 0.000 1.248 487 L CB -0.308 41.693 42.059 -0.097 0.000 1.556 487 L HN 0.442 nan 8.230 nan 0.000 0.420 488 G N 0.240 109.043 108.800 0.006 0.000 2.368 488 G HA2 0.073 4.032 3.960 -0.002 0.000 0.269 488 G HA3 0.073 4.032 3.960 -0.002 0.000 0.269 488 G C -1.441 173.404 174.900 -0.092 0.000 1.291 488 G CA -0.813 44.269 45.100 -0.030 0.000 0.903 488 G HN 0.005 nan 8.290 nan 0.000 0.483 489 M N 1.778 121.116 119.600 -0.436 0.000 2.108 489 M HA 0.386 4.865 4.480 -0.002 0.000 0.347 489 M C 0.364 176.574 176.300 -0.151 0.000 1.326 489 M CA -0.481 54.597 55.300 -0.370 0.000 1.126 489 M CB 0.520 32.695 32.600 -0.709 0.000 1.606 489 M HN 0.484 nan 8.290 nan 0.000 0.462 490 K N 5.292 125.668 120.400 -0.039 0.000 2.412 490 K HA 0.087 4.405 4.320 -0.002 0.000 0.284 490 K C -0.624 175.909 176.600 -0.112 0.000 1.046 490 K CA 0.028 56.285 56.287 -0.049 0.000 0.999 490 K CB 0.584 33.083 32.500 -0.001 0.000 0.941 490 K HN 0.680 nan 8.250 nan 0.000 0.474 491 Q N 2.890 122.628 119.800 -0.105 0.000 2.281 491 Q HA 0.037 4.375 4.340 -0.002 0.000 0.267 491 Q C 0.001 175.929 176.000 -0.121 0.000 1.053 491 Q CA 0.211 55.940 55.803 -0.123 0.000 0.905 491 Q CB 0.970 29.662 28.738 -0.076 0.000 1.195 491 Q HN 0.690 nan 8.270 nan 0.000 0.398 492 T N -1.394 113.053 114.554 -0.178 0.000 2.883 492 T HA 0.308 4.657 4.350 -0.002 0.000 0.296 492 T C 0.763 175.381 174.700 -0.136 0.000 1.117 492 T CA -1.010 61.003 62.100 -0.146 0.000 1.006 492 T CB 1.493 70.261 68.868 -0.166 0.000 1.191 492 T HN 0.337 nan 8.240 nan 0.000 0.508 493 K N 0.568 120.918 120.400 -0.083 0.000 2.063 493 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 493 K C 2.209 178.769 176.600 -0.066 0.000 1.048 493 K CA 1.296 57.551 56.287 -0.053 0.000 0.928 493 K CB -0.284 32.199 32.500 -0.028 0.000 0.713 493 K HN 0.657 nan 8.250 nan 0.000 0.442 494 R N 0.970 121.411 120.500 -0.100 0.000 2.073 494 R HA -0.107 4.232 4.340 -0.002 0.000 0.229 494 R C 2.407 178.582 176.300 -0.209 0.000 1.120 494 R CA 1.914 57.958 56.100 -0.094 0.000 0.967 494 R CB -0.296 29.969 30.300 -0.058 0.000 0.862 494 R HN 0.350 nan 8.270 nan 0.000 0.436 495 T N -0.659 113.595 114.554 -0.500 0.000 2.684 495 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 495 T C 1.907 176.370 174.700 -0.395 0.000 1.036 495 T CA 1.510 63.020 62.100 -0.983 0.000 1.148 495 T CB -0.300 67.736 68.868 -1.387 0.000 0.863 495 T HN 0.247 nan 8.240 nan 0.000 0.436 496 K N 1.446 121.725 120.400 -0.202 0.000 2.026 496 K HA -0.006 4.312 4.320 -0.002 0.000 0.208 496 K C 2.712 179.382 176.600 0.117 0.000 1.048 496 K CA 1.226 57.511 56.287 -0.004 0.000 0.929 496 K CB -0.682 31.845 32.500 0.045 0.000 0.713 496 K HN 0.426 nan 8.250 nan 0.000 0.439 497 A N 1.008 123.899 122.820 0.118 0.000 1.859 497 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 497 A C 2.249 179.954 177.584 0.201 0.000 1.198 497 A CA 2.367 54.541 52.037 0.227 0.000 0.629 497 A CB -1.070 18.009 19.000 0.133 0.000 0.830 497 A HN 0.341 nan 8.150 nan 0.000 0.446 498 V N -1.873 118.136 119.914 0.158 0.000 2.871 498 V HA 0.112 4.231 4.120 -0.002 0.000 0.256 498 V C 2.185 178.407 176.094 0.213 0.000 1.082 498 V CA 1.851 64.270 62.300 0.198 0.000 1.105 498 V CB -1.359 30.628 31.823 0.272 0.000 0.713 498 V HN 0.447 nan 8.190 nan 0.000 0.473 499 G N -0.575 108.362 108.800 0.227 0.000 2.418 499 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.217 499 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.217 499 G C 1.591 176.559 174.900 0.113 0.000 1.158 499 G CA 1.361 46.593 45.100 0.221 0.000 0.771 499 G HN 0.575 nan 8.290 nan 0.000 0.545 500 C N 0.107 119.446 119.300 0.064 0.000 2.432 500 C HA -0.007 4.452 4.460 -0.002 0.000 0.277 500 C C 3.338 178.225 174.990 -0.172 0.000 1.249 500 C CA 1.296 60.258 59.018 -0.094 0.000 1.725 500 C CB -0.809 26.769 27.740 -0.269 0.000 2.028 500 C HN 0.475 nan 8.230 nan 0.000 0.477 501 S N 0.241 115.887 115.700 -0.090 0.000 2.359 501 S HA -0.188 4.281 4.470 -0.002 0.000 0.224 501 S C 1.846 176.435 174.600 -0.020 0.000 1.035 501 S CA 2.451 60.620 58.200 -0.053 0.000 1.018 501 S CB -0.425 62.799 63.200 0.039 0.000 0.876 501 S HN 0.719 nan 8.310 nan 0.000 0.448 502 T N 2.375 116.947 114.554 0.030 0.000 2.812 502 T HA 0.010 4.359 4.350 -0.002 0.000 0.264 502 T C 1.706 176.430 174.700 0.040 0.000 1.042 502 T CA 1.180 63.305 62.100 0.042 0.000 1.140 502 T CB -0.467 68.438 68.868 0.061 0.000 0.870 502 T HN 0.295 nan 8.240 nan 0.000 0.445 503 L N 1.563 122.812 121.223 0.044 0.000 2.042 503 L HA -0.016 4.322 4.340 -0.002 0.000 0.210 503 L C 2.359 179.207 176.870 -0.036 0.000 1.076 503 L CA 1.822 56.693 54.840 0.051 0.000 0.749 503 L CB -0.523 41.580 42.059 0.074 0.000 0.893 503 L HN 0.089 nan 8.230 nan 0.000 0.432 504 K N -0.748 119.601 120.400 -0.086 0.000 2.009 504 K HA -0.225 4.093 4.320 -0.002 0.000 0.210 504 K C 1.856 178.396 176.600 -0.100 0.000 1.049 504 K CA 1.938 58.147 56.287 -0.130 0.000 0.929 504 K CB -0.247 32.164 32.500 -0.149 0.000 0.714 504 K HN 0.368 nan 8.250 nan 0.000 0.440 505 D N 0.899 121.263 120.400 -0.060 0.000 2.103 505 D HA -0.190 4.449 4.640 -0.002 0.000 0.190 505 D C 2.081 178.350 176.300 -0.051 0.000 0.997 505 D CA 1.217 55.189 54.000 -0.047 0.000 0.833 505 D CB -0.327 40.459 40.800 -0.022 0.000 0.961 505 D HN 0.208 nan 8.370 nan 0.000 0.447 506 L N 0.136 121.350 121.223 -0.016 0.000 1.990 506 L HA -0.229 4.109 4.340 -0.002 0.000 0.213 506 L C 2.587 179.424 176.870 -0.054 0.000 1.072 506 L CA 0.808 55.651 54.840 0.005 0.000 0.755 506 L CB -0.369 41.781 42.059 0.152 0.000 0.889 506 L HN 0.032 nan 8.230 nan 0.000 0.432 507 I N -0.408 120.103 120.570 -0.098 0.000 2.226 507 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 507 I C 2.454 178.472 176.117 -0.165 0.000 1.100 507 I CA 1.575 62.767 61.300 -0.179 0.000 1.374 507 I CB -0.173 37.622 38.000 -0.341 0.000 1.057 507 I HN 0.214 nan 8.210 nan 0.000 0.413 508 E N -0.263 119.853 120.200 -0.140 0.000 2.122 508 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 508 E C 1.679 178.222 176.600 -0.095 0.000 0.977 508 E CA 0.518 56.848 56.400 -0.118 0.000 0.820 508 E CB 0.049 29.688 29.700 -0.102 0.000 0.770 508 E HN 0.385 nan 8.360 nan 0.000 0.462 509 K N 0.759 121.105 120.400 -0.090 0.000 2.487 509 K HA -0.028 4.291 4.320 -0.002 0.000 0.192 509 K C -0.393 176.147 176.600 -0.100 0.000 1.027 509 K CA 0.301 56.535 56.287 -0.087 0.000 1.054 509 K CB 0.317 32.767 32.500 -0.084 0.000 0.824 509 K HN 0.008 nan 8.250 nan 0.000 0.510 510 D N 0.562 120.898 120.400 -0.106 0.000 2.981 510 D HA -0.198 4.441 4.640 -0.002 0.000 0.223 510 D C 0.770 176.993 176.300 -0.128 0.000 1.151 510 D CA 0.994 54.929 54.000 -0.109 0.000 0.827 510 D CB -0.731 40.014 40.800 -0.092 0.000 1.101 510 D HN 0.324 nan 8.370 nan 0.000 0.426 511 K N -0.184 120.122 120.400 -0.156 0.000 2.116 511 K HA -0.024 4.294 4.320 -0.002 0.000 0.203 511 K C 0.735 177.240 176.600 -0.159 0.000 1.052 511 K CA 0.375 56.508 56.287 -0.255 0.000 0.952 511 K CB 0.270 32.539 32.500 -0.386 0.000 0.729 511 K HN 0.079 nan 8.250 nan 0.000 0.446 512 L N 2.122 123.323 121.223 -0.037 0.000 2.296 512 L HA 0.374 4.712 4.340 -0.002 0.000 0.286 512 L C -1.215 175.611 176.870 -0.074 0.000 1.023 512 L CA -0.648 54.220 54.840 0.045 0.000 0.812 512 L CB 1.315 43.449 42.059 0.124 0.000 1.223 512 L HN -0.022 nan 8.230 nan 0.000 0.421 513 I N 6.459 126.963 120.570 -0.110 0.000 2.321 513 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 513 I C -0.153 175.745 176.117 -0.365 0.000 0.998 513 I CA -0.559 60.599 61.300 -0.237 0.000 1.227 513 I CB 1.302 39.145 38.000 -0.263 0.000 1.368 513 I HN 0.381 nan 8.210 nan 0.000 0.466 514 I N 6.444 126.821 120.570 -0.322 0.000 2.331 514 I HA 0.210 4.379 4.170 -0.002 0.000 0.292 514 I C 1.104 177.011 176.117 -0.349 0.000 0.998 514 I CA -0.277 60.852 61.300 -0.284 0.000 1.267 514 I CB 0.951 38.893 38.000 -0.097 0.000 1.386 514 I HN 0.484 nan 8.210 nan 0.000 0.476 515 H N 3.672 122.550 119.070 -0.319 0.000 2.750 515 H HA 0.129 4.683 4.556 -0.002 0.000 0.263 515 H C 0.422 175.386 175.328 -0.607 0.000 0.964 515 H CA 0.218 55.951 56.048 -0.524 0.000 1.205 515 H CB 0.353 29.611 29.762 -0.840 0.000 1.454 515 H HN 0.502 nan 8.280 nan 0.000 0.503 516 H N 1.901 120.653 119.070 -0.530 0.000 2.723 516 H HA 0.079 4.634 4.556 -0.002 0.000 0.294 516 H C 1.458 176.714 175.328 -0.120 0.000 1.079 516 H CA -0.215 55.681 56.048 -0.254 0.000 1.411 516 H CB 0.974 30.707 29.762 -0.049 0.000 1.439 516 H HN 0.150 nan 8.280 nan 0.000 0.474 517 R N 3.597 123.892 120.500 -0.341 0.000 2.091 517 R HA -0.160 4.178 4.340 -0.002 0.000 0.238 517 R C 1.916 177.899 176.300 -0.527 0.000 1.136 517 R CA 1.636 57.453 56.100 -0.471 0.000 0.959 517 R CB -0.173 29.617 30.300 -0.849 0.000 0.856 517 R HN 0.712 nan 8.270 nan 0.000 0.437 518 A N -0.400 121.900 122.820 -0.865 0.000 2.015 518 A HA -0.086 4.232 4.320 -0.002 0.000 0.219 518 A C 2.028 179.298 177.584 -0.523 0.000 1.163 518 A CA 1.751 53.375 52.037 -0.688 0.000 0.646 518 A CB -0.465 18.087 19.000 -0.747 0.000 0.806 518 A HN 0.443 nan 8.150 nan 0.000 0.448 519 T N 0.455 114.706 114.554 -0.504 0.000 2.770 519 T HA -0.048 4.301 4.350 -0.002 0.000 0.263 519 T C 1.786 176.422 174.700 -0.106 0.000 1.039 519 T CA 1.461 63.441 62.100 -0.201 0.000 1.142 519 T CB -0.397 68.510 68.868 0.065 0.000 0.868 519 T HN 0.462 nan 8.240 nan 0.000 0.435 520 I N 1.114 121.685 120.570 0.003 0.000 2.286 520 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 520 I C 2.755 178.914 176.117 0.070 0.000 1.115 520 I CA 1.174 62.565 61.300 0.151 0.000 1.392 520 I CB -0.411 37.634 38.000 0.076 0.000 1.065 520 I HN 0.168 nan 8.210 nan 0.000 0.418 521 Q N 1.088 120.844 119.800 -0.074 0.000 2.224 521 Q HA -0.173 4.165 4.340 -0.002 0.000 0.203 521 Q C 1.951 177.896 176.000 -0.092 0.000 0.970 521 Q CA 1.495 57.245 55.803 -0.087 0.000 0.865 521 Q CB -0.035 28.622 28.738 -0.135 0.000 0.922 521 Q HN 0.472 nan 8.270 nan 0.000 0.445 522 E N -1.296 118.822 120.200 -0.137 0.000 2.158 522 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 522 E C 1.336 177.875 176.600 -0.102 0.000 0.982 522 E CA 0.403 56.714 56.400 -0.149 0.000 0.823 522 E CB -0.027 29.531 29.700 -0.237 0.000 0.766 522 E HN 0.350 nan 8.360 nan 0.000 0.468 523 F N 1.132 121.054 119.950 -0.046 0.000 2.269 523 F HA -0.096 4.429 4.527 -0.002 0.000 0.301 523 F C 2.288 178.104 175.800 0.026 0.000 1.082 523 F CA 0.997 58.999 58.000 0.004 0.000 1.360 523 F CB -0.129 38.843 39.000 -0.047 0.000 1.041 523 F HN -0.137 nan 8.300 nan 0.000 0.512 524 R N -0.679 119.903 120.500 0.135 0.000 2.148 524 R HA -0.082 4.256 4.340 -0.002 0.000 0.227 524 R C 1.482 177.758 176.300 -0.040 0.000 1.103 524 R CA 1.729 57.847 56.100 0.031 0.000 0.983 524 R CB -0.375 29.907 30.300 -0.031 0.000 0.874 524 R HN 0.334 nan 8.270 nan 0.000 0.451 525 T N -3.906 110.596 114.554 -0.086 0.000 3.145 525 T HA 0.152 4.501 4.350 -0.002 0.000 0.281 525 T C -0.054 174.679 174.700 0.054 0.000 1.003 525 T CA -0.498 61.506 62.100 -0.160 0.000 0.901 525 T CB 0.040 68.513 68.868 -0.658 0.000 1.112 525 T HN -0.019 nan 8.240 nan 0.000 0.535 526 F N 4.508 124.461 119.950 0.006 0.000 2.462 526 F HA 0.561 5.086 4.527 -0.002 0.000 0.354 526 F C 0.343 176.247 175.800 0.173 0.000 1.192 526 F CA -0.892 57.158 58.000 0.084 0.000 1.173 526 F CB -0.093 38.934 39.000 0.046 0.000 1.402 526 F HN 0.312 nan 8.300 nan 0.000 0.595 527 S N 2.334 117.978 115.700 -0.094 0.000 2.740 527 S HA 0.457 4.926 4.470 -0.002 0.000 0.300 527 S C -0.593 174.051 174.600 0.074 0.000 1.147 527 S CA -1.223 57.020 58.200 0.070 0.000 0.871 527 S CB 0.975 64.230 63.200 0.092 0.000 1.173 527 S HN 0.484 nan 8.310 nan 0.000 0.510 528 E N 1.075 121.370 120.200 0.157 0.000 2.966 528 E HA -0.070 4.279 4.350 -0.002 0.000 0.254 528 E C -0.479 176.071 176.600 -0.083 0.000 0.923 528 E CA 0.642 57.016 56.400 -0.044 0.000 0.960 528 E CB 0.219 29.954 29.700 0.058 0.000 0.901 528 E HN 0.270 nan 8.360 nan 0.000 0.525 529 K N 2.929 123.218 120.400 -0.185 0.000 3.029 529 K HA 0.140 4.459 4.320 -0.002 0.000 0.169 529 K C -0.441 176.075 176.600 -0.139 0.000 1.090 529 K CA -0.308 55.916 56.287 -0.106 0.000 0.883 529 K CB 0.947 33.401 32.500 -0.075 0.000 1.080 529 K HN 0.694 nan 8.250 nan 0.000 0.613 530 G N 0.800 109.535 108.800 -0.108 0.000 2.138 530 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.244 530 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.244 530 G C 0.862 175.720 174.900 -0.069 0.000 1.166 530 G CA -0.002 45.065 45.100 -0.055 0.000 0.902 530 G HN 0.284 nan 8.290 nan 0.000 0.460 531 V N 0.339 120.199 119.914 -0.091 0.000 3.421 531 V HA 0.400 4.519 4.120 -0.002 0.000 0.316 531 V C 0.985 176.817 176.094 -0.435 0.000 1.347 531 V CA 0.535 62.729 62.300 -0.176 0.000 1.183 531 V CB -0.638 31.083 31.823 -0.170 0.000 1.092 531 V HN 0.605 nan 8.190 nan 0.000 0.433 532 S N -0.764 114.677 115.700 -0.432 0.000 2.993 532 S HA 0.714 5.183 4.470 -0.002 0.000 0.281 532 S C -1.514 172.645 174.600 -0.735 0.000 1.033 532 S CA -0.780 57.089 58.200 -0.551 0.000 0.950 532 S CB 1.471 64.593 63.200 -0.130 0.000 1.349 532 S HN 0.577 nan 8.310 nan 0.000 0.652 533 W N 0.555 121.769 121.300 -0.143 0.000 2.936 533 W HA 0.738 5.397 4.660 -0.002 0.000 0.338 533 W C -0.199 176.011 176.519 -0.515 0.000 1.121 533 W CA -0.797 56.293 57.345 -0.424 0.000 1.209 533 W CB 1.464 30.515 29.460 -0.681 0.000 1.420 533 W HN 0.873 nan 8.180 nan 0.000 0.516 534 A N 0.732 123.312 122.820 -0.400 0.000 2.524 534 A HA 0.865 5.184 4.320 -0.002 0.000 0.303 534 A C -1.604 175.954 177.584 -0.043 0.000 1.195 534 A CA -0.667 51.304 52.037 -0.111 0.000 0.651 534 A CB 0.626 19.650 19.000 0.040 0.000 1.323 534 A HN 0.710 nan 8.150 nan 0.000 0.479 535 A N 0.593 123.529 122.820 0.192 0.000 2.309 535 A HA 0.595 4.914 4.320 -0.002 0.000 0.298 535 A C 0.330 178.011 177.584 0.161 0.000 1.165 535 A CA -0.270 51.895 52.037 0.213 0.000 0.821 535 A CB -0.098 19.056 19.000 0.257 0.000 1.102 535 A HN 0.767 nan 8.150 nan 0.000 0.500 536 E N 1.600 121.911 120.200 0.185 0.000 2.397 536 E HA 0.157 4.506 4.350 -0.002 0.000 0.254 536 E C -0.379 176.365 176.600 0.240 0.000 1.231 536 E CA -0.713 55.807 56.400 0.200 0.000 0.954 536 E CB 0.303 30.121 29.700 0.196 0.000 1.024 536 E HN 0.561 nan 8.360 nan 0.000 0.481 537 E N -0.143 120.148 120.200 0.151 0.000 2.652 537 E HA 0.041 4.389 4.350 -0.002 0.000 0.255 537 E C 0.690 177.239 176.600 -0.086 0.000 0.952 537 E CA 1.615 58.040 56.400 0.042 0.000 0.947 537 E CB -0.277 29.441 29.700 0.031 0.000 0.912 537 E HN 0.763 nan 8.360 nan 0.000 0.489 538 G N 3.045 111.738 108.800 -0.178 0.000 2.148 538 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.254 538 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.254 538 G C -0.385 174.140 174.900 -0.625 0.000 0.981 538 G CA 0.486 45.358 45.100 -0.380 0.000 0.670 538 G HN 0.428 nan 8.290 nan 0.000 0.528 539 Y N 0.068 120.270 120.300 -0.164 0.000 2.549 539 Y HA 0.734 5.283 4.550 -0.002 0.000 0.339 539 Y C 0.820 176.559 175.900 -0.268 0.000 1.053 539 Y CA -1.159 56.823 58.100 -0.196 0.000 1.105 539 Y CB 1.218 39.652 38.460 -0.043 0.000 1.258 539 Y HN 0.187 nan 8.280 nan 0.000 0.478 540 H N 0.855 120.060 119.070 0.226 0.000 2.502 540 H HA 0.232 4.786 4.556 -0.002 0.000 0.338 540 H C -0.587 174.814 175.328 0.121 0.000 1.155 540 H CA -0.550 55.587 56.048 0.148 0.000 1.237 540 H CB 1.758 31.580 29.762 0.099 0.000 1.534 540 H HN 0.738 nan 8.280 nan 0.000 0.523 541 D N -0.667 119.877 120.400 0.241 0.000 2.527 541 D HA -0.015 4.624 4.640 -0.002 0.000 0.224 541 D C 0.357 176.662 176.300 0.009 0.000 1.217 541 D CA -0.170 53.903 54.000 0.122 0.000 0.819 541 D CB 0.120 41.100 40.800 0.300 0.000 1.061 541 D HN 0.305 nan 8.370 nan 0.000 0.515 542 D N 1.243 121.693 120.400 0.083 0.000 2.133 542 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 542 D C 2.072 178.385 176.300 0.022 0.000 0.997 542 D CA 0.886 54.933 54.000 0.079 0.000 0.840 542 D CB 0.206 41.102 40.800 0.159 0.000 0.947 542 D HN 0.305 nan 8.370 nan 0.000 0.452 543 L N 0.531 121.723 121.223 -0.051 0.000 2.109 543 L HA -0.110 4.228 4.340 -0.002 0.000 0.207 543 L C 2.660 179.474 176.870 -0.093 0.000 1.086 543 L CA 0.458 55.284 54.840 -0.023 0.000 0.760 543 L CB -0.275 41.688 42.059 -0.160 0.000 0.910 543 L HN -0.094 nan 8.230 nan 0.000 0.437 544 V N -0.720 118.941 119.914 -0.422 0.000 2.307 544 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 544 V C 2.560 178.361 176.094 -0.489 0.000 1.045 544 V CA 1.398 63.232 62.300 -0.777 0.000 1.024 544 V CB -0.370 30.686 31.823 -1.279 0.000 0.651 544 V HN 0.350 nan 8.190 nan 0.000 0.449 545 M N -0.352 119.054 119.600 -0.323 0.000 2.213 545 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 545 M C 2.453 178.735 176.300 -0.030 0.000 1.062 545 M CA 1.627 56.845 55.300 -0.136 0.000 1.105 545 M CB -1.446 31.143 32.600 -0.018 0.000 1.385 545 M HN 0.424 nan 8.290 nan 0.000 0.417 546 S N 0.298 116.012 115.700 0.024 0.000 2.402 546 S HA -0.002 4.466 4.470 -0.002 0.000 0.229 546 S C 1.893 176.568 174.600 0.125 0.000 1.021 546 S CA 0.742 59.022 58.200 0.133 0.000 0.974 546 S CB -0.009 63.345 63.200 0.256 0.000 0.800 546 S HN 0.441 nan 8.310 nan 0.000 0.484 547 L N 0.710 121.913 121.223 -0.034 0.000 2.313 547 L HA 0.029 4.367 4.340 -0.002 0.000 0.214 547 L C 2.204 179.122 176.870 0.080 0.000 1.119 547 L CA 0.370 55.158 54.840 -0.085 0.000 0.809 547 L CB -0.277 41.630 42.059 -0.254 0.000 0.933 547 L HN 0.205 nan 8.230 nan 0.000 0.449 548 V N 0.326 120.257 119.914 0.029 0.000 2.407 548 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 548 V C 2.313 178.504 176.094 0.161 0.000 1.055 548 V CA 1.740 64.088 62.300 0.079 0.000 1.049 548 V CB -0.272 31.573 31.823 0.037 0.000 0.662 548 V HN 0.313 nan 8.190 nan 0.000 0.455 549 I N -0.660 120.003 120.570 0.155 0.000 2.163 549 I HA -0.310 3.858 4.170 -0.002 0.000 0.243 549 I C 2.311 178.619 176.117 0.318 0.000 1.085 549 I CA 2.154 63.584 61.300 0.217 0.000 1.347 549 I CB -0.479 37.596 38.000 0.126 0.000 1.044 549 I HN 0.333 nan 8.210 nan 0.000 0.408 550 F N 1.661 121.670 119.950 0.097 0.000 2.134 550 F HA -0.138 4.388 4.527 -0.003 0.000 0.299 550 F C 2.334 178.082 175.800 -0.086 0.000 1.097 550 F CA 1.653 59.639 58.000 -0.022 0.000 1.264 550 F CB -0.788 38.174 39.000 -0.064 0.000 1.001 550 F HN 0.005 nan 8.300 nan 0.000 0.479 551 G N 0.620 109.497 108.800 0.128 0.000 2.491 551 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 551 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 551 G C 1.673 176.561 174.900 -0.019 0.000 1.180 551 G CA 0.812 45.942 45.100 0.049 0.000 0.774 551 G HN 0.685 nan 8.290 nan 0.000 0.562 552 W N 0.863 122.120 121.300 -0.071 0.000 2.358 552 W HA -0.077 4.583 4.660 -0.001 0.000 0.303 552 W C 2.074 178.521 176.519 -0.121 0.000 1.208 552 W CA 1.159 58.480 57.345 -0.040 0.000 1.274 552 W CB -0.345 29.146 29.460 0.051 0.000 1.138 552 W HN 0.211 nan 8.180 nan 0.000 0.515 553 L N 2.062 123.115 121.223 -0.284 0.000 2.079 553 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 553 L C 2.900 179.207 176.870 -0.939 0.000 1.081 553 L CA 2.780 57.221 54.840 -0.665 0.000 0.752 553 L CB -1.270 40.411 42.059 -0.630 0.000 0.896 553 L HN 0.010 nan 8.230 nan 0.000 0.433 554 S N -1.451 113.572 115.700 -1.129 0.000 2.402 554 S HA -0.228 4.241 4.470 -0.002 0.000 0.233 554 S C 2.015 176.403 174.600 -0.354 0.000 1.030 554 S CA 1.956 59.516 58.200 -1.067 0.000 1.003 554 S CB -0.756 62.017 63.200 -0.712 0.000 0.813 554 S HN 0.778 nan 8.310 nan 0.000 0.477 555 T N -1.142 113.197 114.554 -0.359 0.000 3.067 555 T HA 0.166 4.515 4.350 -0.002 0.000 0.261 555 T C 0.735 175.267 174.700 -0.280 0.000 1.110 555 T CA 0.034 61.984 62.100 -0.248 0.000 1.113 555 T CB -0.307 68.401 68.868 -0.267 0.000 0.917 555 T HN 0.503 nan 8.240 nan 0.000 0.499 556 Q N 1.197 120.768 119.800 -0.383 0.000 2.327 556 Q HA 0.357 4.696 4.340 -0.002 0.000 0.254 556 Q C 1.216 177.146 176.000 -0.116 0.000 0.952 556 Q CA -0.263 55.352 55.803 -0.314 0.000 0.884 556 Q CB 1.455 29.945 28.738 -0.412 0.000 1.224 556 Q HN 0.276 nan 8.270 nan 0.000 0.422 557 S N 2.563 118.200 115.700 -0.104 0.000 2.382 557 S HA -0.172 4.296 4.470 -0.002 0.000 0.228 557 S C 1.590 176.146 174.600 -0.073 0.000 1.027 557 S CA 1.681 59.841 58.200 -0.068 0.000 0.991 557 S CB 0.060 63.219 63.200 -0.067 0.000 0.823 557 S HN 0.665 nan 8.310 nan 0.000 0.469 558 K N -0.350 120.010 120.400 -0.068 0.000 2.147 558 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 558 K C 1.844 178.399 176.600 -0.075 0.000 1.049 558 K CA 1.464 57.697 56.287 -0.090 0.000 0.936 558 K CB -0.656 31.859 32.500 0.026 0.000 0.722 558 K HN 0.454 nan 8.250 nan 0.000 0.446 559 F N 2.634 122.515 119.950 -0.115 0.000 2.293 559 F HA 0.038 4.564 4.527 -0.002 0.000 0.300 559 F C 1.248 176.966 175.800 -0.137 0.000 1.086 559 F CA 0.480 58.417 58.000 -0.105 0.000 1.375 559 F CB 0.114 38.956 39.000 -0.262 0.000 1.045 559 F HN -0.127 nan 8.300 nan 0.000 0.516 560 I N 1.381 121.809 120.570 -0.236 0.000 3.443 560 I HA -0.052 4.116 4.170 -0.002 0.000 0.312 560 I C -0.227 175.716 176.117 -0.289 0.000 1.155 560 I CA 1.000 62.141 61.300 -0.266 0.000 1.210 560 I CB -1.892 36.058 38.000 -0.083 0.000 0.999 560 I HN 0.261 nan 8.210 nan 0.000 0.537 561 D N -0.771 119.394 120.400 -0.393 0.000 4.610 561 D HA -0.006 4.633 4.640 -0.002 0.000 0.202 561 D C -0.032 176.078 176.300 -0.318 0.000 1.379 561 D CA -0.135 53.642 54.000 -0.372 0.000 0.941 561 D CB -0.097 40.556 40.800 -0.244 0.000 1.336 561 D HN 0.073 nan 8.370 nan 0.000 0.931 562 Y N 0.000 120.130 120.300 -0.283 0.000 2.660 562 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 562 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 562 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 562 Y HN 0.000 nan 8.280 nan 0.000 0.758