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 1gx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SXSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNXVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE XKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIXA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKXALYDVVS TLPQVVXGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPXGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTXLVNGDDL VVICESAGTQ EDAASLRVFT EAXTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIXYAPTLW ARXILXTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 4 Y N 1.241 121.363 120.300 -0.297 0.000 2.571 4 Y HA 0.745 5.293 4.550 -0.004 0.000 0.341 4 Y C -0.629 174.972 175.900 -0.498 0.000 1.076 4 Y CA -0.713 57.087 58.100 -0.501 0.000 1.029 4 Y CB 2.238 40.192 38.460 -0.844 0.000 1.308 4 Y HN 0.095 nan 8.280 nan 0.000 0.461 5 T N 1.291 115.596 114.554 -0.415 0.000 2.879 5 T HA 0.391 4.738 4.350 -0.004 0.000 0.290 5 T C -1.355 173.118 174.700 -0.378 0.000 0.993 5 T CA -0.838 61.110 62.100 -0.253 0.000 0.975 5 T CB 0.571 69.387 68.868 -0.088 0.000 0.981 5 T HN 0.449 nan 8.240 nan 0.000 0.439 6 W N 1.133 122.489 121.300 0.094 0.000 2.578 6 W HA 0.461 5.120 4.660 -0.003 0.000 0.353 6 W C 1.602 178.151 176.519 0.051 0.000 1.088 6 W CA -0.837 56.548 57.345 0.067 0.000 1.235 6 W CB 0.981 30.462 29.460 0.034 0.000 1.362 6 W HN 0.769 nan 8.180 nan 0.000 0.592 7 T N -3.027 111.713 114.554 0.309 0.000 3.033 7 T HA 0.362 4.710 4.350 -0.004 0.000 0.248 7 T C 1.353 176.138 174.700 0.142 0.000 1.040 7 T CA 1.033 63.239 62.100 0.177 0.000 1.133 7 T CB 0.002 68.953 68.868 0.137 0.000 0.895 7 T HN 1.075 nan 8.240 nan 0.000 0.465 8 G N 1.168 110.055 108.800 0.145 0.000 2.624 8 G HA2 0.181 4.139 3.960 -0.004 0.000 0.190 8 G HA3 0.181 4.139 3.960 -0.004 0.000 0.190 8 G C 0.357 175.285 174.900 0.047 0.000 1.008 8 G CA -0.085 45.060 45.100 0.075 0.000 0.731 8 G HN 0.977 nan 8.290 nan 0.000 0.478 9 A N 0.963 123.825 122.820 0.070 0.000 2.483 9 A HA 0.658 4.975 4.320 -0.004 0.000 0.238 9 A C 0.623 178.222 177.584 0.025 0.000 1.070 9 A CA 0.288 52.353 52.037 0.048 0.000 0.770 9 A CB 0.167 19.205 19.000 0.063 0.000 1.008 9 A HN 0.798 nan 8.150 nan 0.000 0.497 10 L N 1.551 122.774 121.223 0.001 0.000 2.399 10 L HA 0.354 4.692 4.340 -0.004 0.000 0.266 10 L C -0.041 176.817 176.870 -0.020 0.000 1.114 10 L CA -0.418 54.404 54.840 -0.030 0.000 0.804 10 L CB 0.953 42.995 42.059 -0.029 0.000 1.146 10 L HN 0.561 nan 8.230 nan 0.000 0.451 11 I N 1.623 122.163 120.570 -0.050 0.000 2.363 11 I HA 0.088 4.255 4.170 -0.004 0.000 0.292 11 I C 0.464 176.575 176.117 -0.010 0.000 1.075 11 I CA 0.011 61.296 61.300 -0.025 0.000 1.333 11 I CB 0.731 38.699 38.000 -0.054 0.000 1.415 11 I HN 0.654 nan 8.210 nan 0.000 0.502 12 T N 5.051 119.610 114.554 0.008 0.000 2.929 12 T HA 0.597 4.945 4.350 -0.004 0.000 0.284 12 T C -2.296 172.421 174.700 0.027 0.000 1.014 12 T CA -1.826 60.283 62.100 0.015 0.000 1.051 12 T CB 1.740 70.617 68.868 0.014 0.000 1.028 12 T HN 0.269 nan 8.240 nan 0.000 0.485 13 P HA 0.340 nan 4.420 nan 0.000 0.279 13 P C 0.191 177.515 177.300 0.040 0.000 1.276 13 P CA -0.714 62.410 63.100 0.040 0.000 0.801 13 P CB 0.703 32.426 31.700 0.039 0.000 1.127 14 C N -1.974 117.353 119.300 0.046 0.000 3.226 14 C HA 0.880 5.338 4.460 -0.004 0.000 0.258 14 C C 0.215 175.229 174.990 0.039 0.000 1.688 14 C CA -0.100 58.944 59.018 0.043 0.000 1.774 14 C CB -0.862 26.911 27.740 0.055 0.000 3.167 14 C HN 0.790 nan 8.230 nan 0.000 0.509 15 A N 0.286 123.130 122.820 0.039 0.000 2.361 15 A HA 0.770 5.087 4.320 -0.004 0.000 0.297 15 A C -0.638 176.972 177.584 0.043 0.000 1.036 15 A CA -0.008 52.052 52.037 0.039 0.000 0.589 15 A CB -0.562 18.462 19.000 0.039 0.000 1.418 15 A HN 1.768 nan 8.150 nan 0.000 0.539 16 A N 0.125 122.973 122.820 0.046 0.000 2.488 16 A HA 0.528 4.846 4.320 -0.004 0.000 0.249 16 A C -0.046 177.578 177.584 0.066 0.000 1.083 16 A CA 0.403 52.472 52.037 0.054 0.000 0.768 16 A CB -0.361 18.671 19.000 0.054 0.000 1.017 16 A HN 0.521 nan 8.150 nan 0.000 0.496 17 E N 2.441 122.685 120.200 0.072 0.000 2.101 17 E HA 0.198 4.545 4.350 -0.004 0.000 0.260 17 E C -0.816 175.856 176.600 0.120 0.000 0.897 17 E CA -0.550 55.904 56.400 0.090 0.000 0.744 17 E CB 0.987 30.732 29.700 0.076 0.000 1.140 17 E HN 0.605 nan 8.360 nan 0.000 0.419 18 E N 1.259 121.560 120.200 0.168 0.000 2.289 18 E HA 0.079 4.427 4.350 -0.004 0.000 0.278 18 E C 0.543 177.341 176.600 0.329 0.000 1.032 18 E CA -0.021 56.514 56.400 0.225 0.000 0.854 18 E CB 1.616 31.465 29.700 0.248 0.000 1.046 18 E HN 0.525 nan 8.360 nan 0.000 0.409 19 S N 1.984 117.868 115.700 0.306 0.000 2.549 19 S HA 0.136 4.603 4.470 -0.004 0.000 0.225 19 S C 0.615 175.488 174.600 0.454 0.000 1.039 19 S CA -0.181 58.230 58.200 0.350 0.000 0.942 19 S CB 0.669 64.008 63.200 0.232 0.000 0.881 19 S HN 0.264 nan 8.310 nan 0.000 0.503 20 K N 0.962 121.570 120.400 0.347 0.000 2.203 20 K HA 0.550 4.868 4.320 -0.004 0.000 0.251 20 K C -1.317 175.315 176.600 0.052 0.000 0.944 20 K CA -1.076 55.368 56.287 0.262 0.000 0.829 20 K CB 1.408 33.999 32.500 0.152 0.000 1.125 20 K HN 0.175 nan 8.250 nan 0.000 0.430 21 L N 6.237 127.519 121.223 0.097 0.000 2.361 21 L HA 0.304 4.641 4.340 -0.004 0.000 0.278 21 L C -2.168 174.604 176.870 -0.163 0.000 1.113 21 L CA -1.371 53.364 54.840 -0.175 0.000 0.849 21 L CB 0.463 42.595 42.059 0.121 0.000 1.155 21 L HN 0.538 nan 8.230 nan 0.000 0.452 22 P HA 0.073 nan 4.420 nan 0.000 0.271 22 P C -0.547 176.621 177.300 -0.219 0.000 1.216 22 P CA -0.299 62.674 63.100 -0.212 0.000 0.771 22 P CB 0.573 32.140 31.700 -0.222 0.000 0.864 23 I N 3.378 123.798 120.570 -0.249 0.000 2.705 23 I HA 0.044 4.211 4.170 -0.004 0.000 0.291 23 I C 1.098 177.105 176.117 -0.182 0.000 1.146 23 I CA 0.696 61.802 61.300 -0.322 0.000 1.383 23 I CB -1.465 36.352 38.000 -0.304 0.000 1.454 23 I HN 0.332 nan 8.210 nan 0.000 0.581 24 N N 4.311 122.922 118.700 -0.147 0.000 2.272 24 N HA 0.500 5.238 4.740 -0.004 0.000 0.305 24 N C 0.678 176.155 175.510 -0.055 0.000 1.103 24 N CA -0.189 52.809 53.050 -0.088 0.000 0.791 24 N CB 2.234 40.674 38.487 -0.078 0.000 1.356 24 N HN 0.417 nan 8.380 nan 0.000 0.486 25 A N 2.725 125.522 122.820 -0.038 0.000 1.873 25 A HA -0.100 4.218 4.320 -0.004 0.000 0.215 25 A C 1.884 179.467 177.584 -0.003 0.000 1.186 25 A CA 1.061 53.086 52.037 -0.021 0.000 0.616 25 A CB -0.580 18.408 19.000 -0.021 0.000 0.823 25 A HN 0.593 nan 8.150 nan 0.000 0.442 26 L N 0.862 122.084 121.223 -0.001 0.000 2.046 26 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 26 L C 2.977 179.892 176.870 0.075 0.000 1.077 26 L CA 2.613 57.467 54.840 0.023 0.000 0.747 26 L CB -0.626 41.431 42.059 -0.004 0.000 0.896 26 L HN 0.574 nan 8.230 nan 0.000 0.432 27 S N -1.494 114.231 115.700 0.041 0.000 2.383 27 S HA -0.201 4.266 4.470 -0.004 0.000 0.227 27 S C 1.943 176.561 174.600 0.030 0.000 1.026 27 S CA 1.190 59.413 58.200 0.038 0.000 0.981 27 S CB -0.853 62.355 63.200 0.014 0.000 0.818 27 S HN 0.565 nan 8.310 nan 0.000 0.472 28 N N 1.369 120.085 118.700 0.027 0.000 2.453 28 N HA -0.055 4.682 4.740 -0.004 0.000 0.183 28 N C 1.759 177.292 175.510 0.038 0.000 1.041 28 N CA 1.034 54.108 53.050 0.040 0.000 0.900 28 N CB -0.333 38.172 38.487 0.031 0.000 0.961 28 N HN 0.540 nan 8.380 nan 0.000 0.443 29 S N 0.154 115.880 115.700 0.044 0.000 2.402 29 S HA -0.084 4.384 4.470 -0.004 0.000 0.229 29 S C 1.791 176.438 174.600 0.078 0.000 1.021 29 S CA 0.636 58.864 58.200 0.047 0.000 0.974 29 S CB -0.079 63.172 63.200 0.085 0.000 0.800 29 S HN 0.360 nan 8.310 nan 0.000 0.484 30 L N 0.324 121.579 121.223 0.054 0.000 2.168 30 L HA 0.551 4.888 4.340 -0.004 0.000 0.203 30 L C 0.235 177.148 176.870 0.071 0.000 1.078 30 L CA 1.078 55.943 54.840 0.041 0.000 0.780 30 L CB 0.025 41.836 42.059 -0.414 0.000 0.939 30 L HN 0.461 nan 8.230 nan 0.000 0.451 31 L N -0.821 120.419 121.223 0.028 0.000 2.470 31 L HA 0.400 4.738 4.340 -0.004 0.000 0.268 31 L C 0.373 177.275 176.870 0.053 0.000 0.964 31 L CA -0.479 54.378 54.840 0.027 0.000 0.839 31 L CB 1.543 43.623 42.059 0.034 0.000 1.276 31 L HN 0.020 nan 8.230 nan 0.000 0.403 32 R N 1.515 122.020 120.500 0.008 0.000 2.206 32 R HA 0.160 4.497 4.340 -0.004 0.000 0.198 32 R C 0.130 176.554 176.300 0.207 0.000 0.986 32 R CA 0.215 56.371 56.100 0.093 0.000 1.029 32 R CB 0.151 30.480 30.300 0.047 0.000 0.966 32 R HN 0.664 nan 8.270 nan 0.000 0.487 33 H N 2.041 121.139 119.070 0.046 0.000 2.966 33 H HA 0.029 4.585 4.556 -0.000 0.000 0.217 33 H C 1.124 176.431 175.328 -0.034 0.000 1.906 33 H CA -0.442 55.583 56.048 -0.037 0.000 1.351 33 H CB 0.003 29.757 29.762 -0.013 0.000 1.722 33 H HN 0.383 nan 8.280 nan 0.000 0.562 34 H N 0.176 119.345 119.070 0.166 0.000 2.457 34 H HA -0.105 4.449 4.556 -0.003 0.000 0.297 34 H C 0.148 175.561 175.328 0.143 0.000 1.092 34 H CA 0.430 56.556 56.048 0.130 0.000 1.309 34 H CB -0.058 29.754 29.762 0.084 0.000 1.382 34 H HN 0.492 nan 8.280 nan 0.000 0.535 38 Y N 1.936 122.362 120.300 0.211 0.000 2.655 38 Y HA 0.997 5.545 4.550 -0.003 0.000 0.336 38 Y C -0.502 175.392 175.900 -0.011 0.000 1.154 38 Y CA -0.880 57.342 58.100 0.204 0.000 1.055 38 Y CB 1.801 40.355 38.460 0.157 0.000 1.295 38 Y HN 0.991 nan 8.280 nan 0.000 0.465 39 A N 1.286 124.113 122.820 0.013 0.000 2.386 39 A HA 0.679 4.996 4.320 -0.004 0.000 0.311 39 A C -0.297 177.357 177.584 0.115 0.000 1.068 39 A CA -0.440 51.437 52.037 -0.266 0.000 0.743 39 A CB 0.739 19.451 19.000 -0.479 0.000 1.258 39 A HN 1.080 nan 8.150 nan 0.000 0.429 40 T N 0.128 114.738 114.554 0.094 0.000 2.898 40 T HA 0.572 4.920 4.350 -0.004 0.000 0.301 40 T C 0.420 175.185 174.700 0.108 0.000 1.049 40 T CA 0.438 62.657 62.100 0.197 0.000 1.095 40 T CB 0.788 69.786 68.868 0.215 0.000 0.976 40 T HN 1.603 nan 8.240 nan 0.000 0.539 41 T N -2.365 112.254 114.554 0.109 0.000 2.812 41 T HA 0.470 4.817 4.350 -0.004 0.000 0.294 41 T C 1.319 176.054 174.700 0.058 0.000 1.159 41 T CA -0.257 61.890 62.100 0.078 0.000 1.008 41 T CB 1.185 70.103 68.868 0.084 0.000 1.289 41 T HN 0.727 nan 8.240 nan 0.000 0.514 42 S N 0.138 115.864 115.700 0.044 0.000 2.465 42 S HA -0.179 4.289 4.470 -0.004 0.000 0.241 42 S C 1.879 176.484 174.600 0.008 0.000 1.000 42 S CA 0.954 59.168 58.200 0.023 0.000 0.964 42 S CB -0.772 62.441 63.200 0.021 0.000 0.763 42 S HN 0.804 nan 8.310 nan 0.000 0.512 43 R N 1.841 122.354 120.500 0.021 0.000 2.159 43 R HA -0.112 4.226 4.340 -0.004 0.000 0.237 43 R C 1.687 177.985 176.300 -0.004 0.000 1.131 43 R CA 1.719 57.825 56.100 0.010 0.000 0.982 43 R CB -0.421 29.894 30.300 0.025 0.000 0.868 43 R HN 0.653 nan 8.270 nan 0.000 0.453 44 S N -1.487 114.216 115.700 0.005 0.000 2.557 44 S HA 0.265 4.732 4.470 -0.004 0.000 0.223 44 S C 1.623 176.204 174.600 -0.032 0.000 0.969 44 S CA 0.081 58.276 58.200 -0.008 0.000 0.927 44 S CB 1.012 64.222 63.200 0.017 0.000 0.806 44 S HN 0.370 nan 8.310 nan 0.000 0.489 45 A N 2.262 125.054 122.820 -0.047 0.000 1.917 45 A HA 0.091 4.408 4.320 -0.004 0.000 0.219 45 A C 2.293 179.779 177.584 -0.162 0.000 1.182 45 A CA 1.768 53.749 52.037 -0.093 0.000 0.633 45 A CB -1.748 17.191 19.000 -0.101 0.000 0.819 45 A HN 0.672 nan 8.150 nan 0.000 0.448 46 G N -0.198 108.507 108.800 -0.158 0.000 2.440 46 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.218 46 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.218 46 G C 1.546 176.353 174.900 -0.155 0.000 1.154 46 G CA 1.105 46.087 45.100 -0.196 0.000 0.767 46 G HN 0.461 nan 8.290 nan 0.000 0.552 47 L N -0.241 120.926 121.223 -0.094 0.000 2.046 47 L HA -0.069 4.268 4.340 -0.004 0.000 0.208 47 L C 2.923 179.763 176.870 -0.049 0.000 1.077 47 L CA 1.425 56.230 54.840 -0.058 0.000 0.747 47 L CB -0.380 41.657 42.059 -0.036 0.000 0.896 47 L HN 0.177 nan 8.230 nan 0.000 0.432 48 R N 0.578 121.045 120.500 -0.056 0.000 2.081 48 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 48 R C 2.228 178.495 176.300 -0.056 0.000 1.131 48 R CA 1.582 57.663 56.100 -0.030 0.000 0.960 48 R CB -0.436 29.852 30.300 -0.020 0.000 0.856 48 R HN 0.387 nan 8.270 nan 0.000 0.436 49 Q N 0.144 119.833 119.800 -0.184 0.000 2.096 49 Q HA -0.187 4.150 4.340 -0.004 0.000 0.204 49 Q C 1.983 177.949 176.000 -0.057 0.000 0.982 49 Q CA 2.045 57.682 55.803 -0.277 0.000 0.850 49 Q CB -0.149 28.112 28.738 -0.795 0.000 0.901 49 Q HN 0.368 nan 8.270 nan 0.000 0.422 50 K N 1.015 121.384 120.400 -0.052 0.000 2.032 50 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 50 K C 2.058 178.737 176.600 0.131 0.000 1.048 50 K CA 1.600 57.913 56.287 0.043 0.000 0.927 50 K CB -0.151 32.357 32.500 0.014 0.000 0.712 50 K HN 0.264 nan 8.250 nan 0.000 0.441 51 K N 0.957 121.428 120.400 0.117 0.000 2.217 51 K HA -0.044 4.273 4.320 -0.004 0.000 0.202 51 K C 1.826 178.624 176.600 0.329 0.000 1.051 51 K CA 1.366 57.764 56.287 0.184 0.000 0.952 51 K CB -0.192 32.381 32.500 0.122 0.000 0.736 51 K HN 0.136 nan 8.250 nan 0.000 0.453 52 V N -0.975 119.105 119.914 0.276 0.000 3.649 52 V HA 0.105 4.222 4.120 -0.004 0.000 0.275 52 V C 0.140 176.358 176.094 0.207 0.000 1.281 52 V CA -0.085 62.405 62.300 0.317 0.000 1.143 52 V CB -0.335 31.627 31.823 0.232 0.000 0.892 52 V HN 0.086 nan 8.190 nan 0.000 0.441 53 T N 4.348 119.079 114.554 0.294 0.000 2.770 53 T HA 0.732 5.080 4.350 -0.004 0.000 0.297 53 T C -0.779 174.079 174.700 0.264 0.000 0.997 53 T CA -0.040 62.206 62.100 0.243 0.000 0.949 53 T CB 0.314 69.439 68.868 0.428 0.000 0.941 53 T HN 0.626 nan 8.240 nan 0.000 0.457 54 F N -0.241 119.809 119.950 0.167 0.000 2.741 54 F HA 0.629 5.153 4.527 -0.004 0.000 0.311 54 F C -1.143 174.694 175.800 0.062 0.000 1.149 54 F CA -1.629 56.431 58.000 0.100 0.000 0.930 54 F CB 0.674 39.724 39.000 0.083 0.000 1.312 54 F HN 0.168 nan 8.300 nan 0.000 0.450 55 D N 0.979 121.562 120.400 0.304 0.000 2.304 55 D HA 0.415 5.052 4.640 -0.004 0.000 0.250 55 D C -0.814 175.631 176.300 0.241 0.000 1.107 55 D CA -0.065 54.039 54.000 0.174 0.000 0.885 55 D CB 0.963 41.832 40.800 0.116 0.000 1.192 55 D HN 0.549 nan 8.370 nan 0.000 0.436 56 R N 2.373 122.958 120.500 0.142 0.000 2.393 56 R HA 0.572 4.910 4.340 -0.004 0.000 0.310 56 R C -0.771 175.567 176.300 0.064 0.000 0.968 56 R CA -0.478 55.704 56.100 0.138 0.000 0.867 56 R CB 1.162 31.518 30.300 0.094 0.000 1.124 56 R HN 0.350 nan 8.270 nan 0.000 0.450 57 L N 2.388 123.642 121.223 0.052 0.000 2.356 57 L HA 0.511 4.849 4.340 -0.004 0.000 0.277 57 L C -0.455 176.420 176.870 0.010 0.000 0.996 57 L CA -0.627 54.225 54.840 0.020 0.000 0.822 57 L CB 1.976 44.044 42.059 0.015 0.000 1.256 57 L HN 0.476 nan 8.230 nan 0.000 0.413 58 Q N 2.714 122.510 119.800 -0.006 0.000 2.337 58 Q HA 0.636 4.973 4.340 -0.004 0.000 0.270 58 Q C -1.796 174.184 176.000 -0.032 0.000 1.043 58 Q CA -0.620 55.173 55.803 -0.016 0.000 0.794 58 Q CB 2.739 31.456 28.738 -0.035 0.000 1.281 58 Q HN 0.466 nan 8.270 nan 0.000 0.446 59 V N 5.624 125.528 119.914 -0.016 0.000 2.407 59 V HA 0.421 4.539 4.120 -0.004 0.000 0.291 59 V C -0.326 175.777 176.094 0.014 0.000 1.018 59 V CA -0.635 61.653 62.300 -0.019 0.000 0.842 59 V CB 1.277 33.090 31.823 -0.016 0.000 0.996 59 V HN 0.753 nan 8.190 nan 0.000 0.426 60 L N 4.546 125.723 121.223 -0.078 0.000 2.375 60 L HA 0.779 5.116 4.340 -0.004 0.000 0.268 60 L C -0.257 176.613 176.870 0.001 0.000 1.058 60 L CA -0.524 54.227 54.840 -0.149 0.000 0.803 60 L CB 1.718 43.498 42.059 -0.466 0.000 1.212 60 L HN 0.779 nan 8.230 nan 0.000 0.451 61 D N -1.994 118.459 120.400 0.087 0.000 2.732 61 D HA 0.182 4.820 4.640 -0.004 0.000 0.292 61 D C -0.036 176.306 176.300 0.070 0.000 1.135 61 D CA -0.614 53.435 54.000 0.081 0.000 1.071 61 D CB 0.585 41.453 40.800 0.114 0.000 1.457 61 D HN 0.258 nan 8.370 nan 0.000 0.547 62 D N -1.311 119.075 120.400 -0.025 0.000 2.218 62 D HA -0.134 4.504 4.640 -0.004 0.000 0.204 62 D C 1.554 177.847 176.300 -0.011 0.000 0.976 62 D CA 1.076 55.048 54.000 -0.047 0.000 0.853 62 D CB -0.106 40.623 40.800 -0.118 0.000 0.939 62 D HN 0.381 nan 8.370 nan 0.000 0.481 63 H N -0.827 118.304 119.070 0.101 0.000 2.353 63 H HA -0.142 4.412 4.556 -0.004 0.000 0.300 63 H C 1.950 177.311 175.328 0.055 0.000 1.090 63 H CA 0.999 57.099 56.048 0.087 0.000 1.327 63 H CB -0.664 29.178 29.762 0.134 0.000 1.383 63 H HN 0.332 nan 8.280 nan 0.000 0.508 64 Y N 1.987 122.295 120.300 0.014 0.000 2.145 64 Y HA -0.210 4.337 4.550 -0.004 0.000 0.286 64 Y C 2.681 178.520 175.900 -0.102 0.000 1.145 64 Y CA 1.535 59.522 58.100 -0.187 0.000 1.148 64 Y CB -0.029 38.186 38.460 -0.408 0.000 0.981 64 Y HN -0.044 nan 8.280 nan 0.000 0.507 65 R N 0.176 120.793 120.500 0.194 0.000 2.105 65 R HA -0.174 4.164 4.340 -0.004 0.000 0.239 65 R C 1.734 178.029 176.300 -0.008 0.000 1.135 65 R CA 1.601 57.755 56.100 0.091 0.000 0.967 65 R CB -0.384 29.973 30.300 0.094 0.000 0.861 65 R HN 0.419 nan 8.270 nan 0.000 0.442 66 D N 0.104 120.509 120.400 0.009 0.000 2.097 66 D HA -0.108 4.529 4.640 -0.004 0.000 0.197 66 D C 2.005 178.288 176.300 -0.028 0.000 0.984 66 D CA 1.018 55.020 54.000 0.004 0.000 0.826 66 D CB -0.242 40.584 40.800 0.043 0.000 0.973 66 D HN -0.008 nan 8.370 nan 0.000 0.460 67 V N 1.142 121.018 119.914 -0.063 0.000 2.343 67 V HA -0.209 3.908 4.120 -0.004 0.000 0.247 67 V C 2.472 178.491 176.094 -0.125 0.000 1.051 67 V CA 1.058 63.300 62.300 -0.096 0.000 1.036 67 V CB -0.448 31.277 31.823 -0.163 0.000 0.654 67 V HN 0.136 nan 8.190 nan 0.000 0.451 68 L N 0.164 121.250 121.223 -0.228 0.000 2.046 68 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 68 L C 2.374 179.183 176.870 -0.101 0.000 1.077 68 L CA 1.956 56.667 54.840 -0.215 0.000 0.747 68 L CB -0.710 41.167 42.059 -0.304 0.000 0.896 68 L HN 0.215 nan 8.230 nan 0.000 0.432 69 K N -0.337 120.023 120.400 -0.068 0.000 2.097 69 K HA -0.108 4.210 4.320 -0.004 0.000 0.205 69 K C 0.843 177.428 176.600 -0.025 0.000 1.050 69 K CA 0.813 57.079 56.287 -0.035 0.000 0.938 69 K CB -0.176 32.312 32.500 -0.019 0.000 0.718 69 K HN 0.510 nan 8.250 nan 0.000 0.442 73 A N 2.303 125.111 122.820 -0.020 0.000 1.902 73 A HA -0.165 4.152 4.320 -0.004 0.000 0.217 73 A C 1.870 179.442 177.584 -0.019 0.000 1.181 73 A CA 1.710 53.738 52.037 -0.015 0.000 0.623 73 A CB -0.320 18.674 19.000 -0.009 0.000 0.818 73 A HN 0.198 nan 8.150 nan 0.000 0.443 74 K N -0.435 119.950 120.400 -0.024 0.000 2.097 74 K HA 0.015 4.332 4.320 -0.004 0.000 0.205 74 K C 2.255 178.830 176.600 -0.041 0.000 1.050 74 K CA 0.968 57.234 56.287 -0.035 0.000 0.938 74 K CB -0.289 32.183 32.500 -0.047 0.000 0.718 74 K HN 0.430 nan 8.250 nan 0.000 0.442 75 A N 1.087 123.883 122.820 -0.039 0.000 1.972 75 A HA -0.121 4.197 4.320 -0.004 0.000 0.219 75 A C 2.042 179.615 177.584 -0.019 0.000 1.169 75 A CA 1.559 53.577 52.037 -0.033 0.000 0.635 75 A CB -0.387 18.597 19.000 -0.026 0.000 0.810 75 A HN 0.151 nan 8.150 nan 0.000 0.446 76 S N -0.328 115.362 115.700 -0.016 0.000 2.507 76 S HA -0.088 4.380 4.470 -0.004 0.000 0.235 76 S C 1.847 176.440 174.600 -0.012 0.000 0.988 76 S CA 1.508 59.702 58.200 -0.010 0.000 0.944 76 S CB -0.434 62.761 63.200 -0.008 0.000 0.762 76 S HN 0.902 nan 8.310 nan 0.000 0.526 77 T N -1.081 113.462 114.554 -0.019 0.000 3.107 77 T HA 0.230 4.577 4.350 -0.004 0.000 0.249 77 T C 0.426 175.111 174.700 -0.024 0.000 1.096 77 T CA -0.167 61.921 62.100 -0.021 0.000 1.012 77 T CB -0.196 68.657 68.868 -0.025 0.000 0.977 77 T HN 0.012 nan 8.240 nan 0.000 0.527 78 V N 1.851 121.750 119.914 -0.025 0.000 2.546 78 V HA 0.447 4.564 4.120 -0.004 0.000 0.284 78 V C 0.058 176.142 176.094 -0.017 0.000 1.050 78 V CA -0.861 61.422 62.300 -0.028 0.000 0.981 78 V CB 1.324 33.127 31.823 -0.034 0.000 0.990 78 V HN 0.366 nan 8.190 nan 0.000 0.474 79 K N 3.088 123.477 120.400 -0.019 0.000 2.270 79 K HA 0.817 5.134 4.320 -0.004 0.000 0.255 79 K C -0.796 175.796 176.600 -0.014 0.000 0.936 79 K CA -0.428 55.852 56.287 -0.011 0.000 0.809 79 K CB 1.829 34.324 32.500 -0.010 0.000 1.131 79 K HN 0.864 nan 8.250 nan 0.000 0.427 80 A N 3.285 126.101 122.820 -0.007 0.000 2.498 80 A HA 0.567 4.884 4.320 -0.004 0.000 0.298 80 A C -1.568 176.017 177.584 0.002 0.000 1.075 80 A CA -0.943 51.089 52.037 -0.009 0.000 0.714 80 A CB 1.321 20.311 19.000 -0.017 0.000 1.299 80 A HN 0.818 nan 8.150 nan 0.000 0.407 81 K N 1.102 121.504 120.400 0.004 0.000 2.295 81 K HA 0.796 5.113 4.320 -0.004 0.000 0.239 81 K C -1.275 175.329 176.600 0.006 0.000 0.991 81 K CA -0.726 55.564 56.287 0.005 0.000 0.845 81 K CB 1.417 33.915 32.500 -0.004 0.000 1.197 81 K HN 0.527 nan 8.250 nan 0.000 0.441 82 L N 2.196 123.418 121.223 -0.003 0.000 2.349 82 L HA 0.188 4.525 4.340 -0.004 0.000 0.275 82 L C -0.354 176.466 176.870 -0.084 0.000 1.115 82 L CA -0.983 53.839 54.840 -0.030 0.000 0.820 82 L CB 0.650 42.690 42.059 -0.031 0.000 1.135 82 L HN 0.500 nan 8.230 nan 0.000 0.445 83 L N 2.494 123.642 121.223 -0.124 0.000 2.375 83 L HA 0.251 4.588 4.340 -0.004 0.000 0.271 83 L C 0.560 177.273 176.870 -0.261 0.000 1.107 83 L CA 0.390 55.131 54.840 -0.165 0.000 0.806 83 L CB 1.609 43.566 42.059 -0.171 0.000 1.146 83 L HN 0.702 nan 8.230 nan 0.000 0.447 84 S N 1.256 116.819 115.700 -0.228 0.000 2.614 84 S HA 0.235 4.702 4.470 -0.004 0.000 0.265 84 S C 1.311 175.721 174.600 -0.316 0.000 1.303 84 S CA -0.721 57.321 58.200 -0.264 0.000 1.000 84 S CB 0.902 63.998 63.200 -0.173 0.000 0.935 84 S HN 0.330 nan 8.310 nan 0.000 0.551 85 V N 1.749 121.437 119.914 -0.377 0.000 2.282 85 V HA -0.210 3.908 4.120 -0.004 0.000 0.249 85 V C 2.645 178.586 176.094 -0.254 0.000 1.057 85 V CA 2.531 64.597 62.300 -0.391 0.000 1.032 85 V CB -1.370 30.117 31.823 -0.559 0.000 0.645 85 V HN 0.895 nan 8.190 nan 0.000 0.447 86 E N -0.020 120.065 120.200 -0.193 0.000 2.077 86 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 86 E C 2.199 178.707 176.600 -0.153 0.000 0.989 86 E CA 1.492 57.805 56.400 -0.144 0.000 0.800 86 E CB -0.256 29.381 29.700 -0.105 0.000 0.746 86 E HN 0.691 nan 8.360 nan 0.000 0.452 87 E N 0.228 120.325 120.200 -0.171 0.000 2.072 87 E HA -0.148 4.199 4.350 -0.004 0.000 0.191 87 E C 2.074 178.535 176.600 -0.231 0.000 0.985 87 E CA 0.964 57.251 56.400 -0.188 0.000 0.801 87 E CB -0.177 29.411 29.700 -0.187 0.000 0.750 87 E HN 0.282 nan 8.360 nan 0.000 0.452 88 A N 0.688 123.367 122.820 -0.236 0.000 1.933 88 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 88 A C 2.374 179.850 177.584 -0.180 0.000 1.175 88 A CA 1.112 53.011 52.037 -0.231 0.000 0.628 88 A CB -0.812 18.063 19.000 -0.207 0.000 0.814 88 A HN 0.358 nan 8.150 nan 0.000 0.444 89 C N -0.436 118.770 119.300 -0.157 0.000 2.429 89 C HA -0.041 4.416 4.460 -0.004 0.000 0.277 89 C C 2.622 177.542 174.990 -0.117 0.000 1.262 89 C CA 1.137 60.085 59.018 -0.116 0.000 1.733 89 C CB -0.685 26.988 27.740 -0.111 0.000 2.010 89 C HN 0.490 nan 8.230 nan 0.000 0.483 90 K N 0.822 121.141 120.400 -0.136 0.000 2.283 90 K HA 0.059 4.376 4.320 -0.004 0.000 0.202 90 K C 1.388 177.900 176.600 -0.148 0.000 1.048 90 K CA 0.958 57.168 56.287 -0.129 0.000 0.948 90 K CB -0.350 32.075 32.500 -0.125 0.000 0.742 90 K HN 0.544 nan 8.250 nan 0.000 0.458 91 L N 0.967 122.073 121.223 -0.194 0.000 2.628 91 L HA 0.070 4.408 4.340 -0.004 0.000 0.229 91 L C 0.234 177.013 176.870 -0.152 0.000 1.137 91 L CA -0.080 54.626 54.840 -0.222 0.000 0.909 91 L CB 0.059 41.858 42.059 -0.433 0.000 1.137 91 L HN -0.144 nan 8.230 nan 0.000 0.470 92 T N 2.878 117.363 114.554 -0.116 0.000 2.794 92 T HA 0.197 4.545 4.350 -0.004 0.000 0.296 92 T C -2.146 172.507 174.700 -0.079 0.000 0.949 92 T CA -0.979 61.077 62.100 -0.072 0.000 1.101 92 T CB 0.806 69.648 68.868 -0.044 0.000 0.905 92 T HN -0.014 nan 8.240 nan 0.000 0.516 93 P HA 0.092 nan 4.420 nan 0.000 0.266 93 P C -1.742 175.480 177.300 -0.129 0.000 1.195 93 P CA -1.330 61.717 63.100 -0.087 0.000 0.768 93 P CB 0.308 31.976 31.700 -0.054 0.000 0.838 94 P HA -0.165 nan 4.420 nan 0.000 0.219 94 P C 0.538 177.507 177.300 -0.552 0.000 1.146 94 P CA 1.729 64.583 63.100 -0.410 0.000 0.808 94 P CB 0.022 31.396 31.700 -0.544 0.000 0.779 95 H N -0.715 118.332 119.070 -0.038 0.000 2.475 95 H HA 0.229 4.783 4.556 -0.004 0.000 0.276 95 H C 0.708 176.006 175.328 -0.051 0.000 1.126 95 H CA -0.203 55.823 56.048 -0.037 0.000 1.023 95 H CB 0.135 29.875 29.762 -0.037 0.000 1.669 95 H HN 0.186 nan 8.280 nan 0.000 0.573 96 S N 0.457 116.157 115.700 -0.001 0.000 2.593 96 S HA 0.455 4.922 4.470 -0.004 0.000 0.269 96 S C 0.843 175.419 174.600 -0.040 0.000 1.334 96 S CA -0.610 57.564 58.200 -0.043 0.000 1.015 96 S CB 1.708 64.876 63.200 -0.054 0.000 0.912 96 S HN 0.376 nan 8.310 nan 0.000 0.541 97 A N 2.283 125.045 122.820 -0.097 0.000 2.584 97 A HA 0.218 4.536 4.320 -0.004 0.000 0.239 97 A C 0.864 178.444 177.584 -0.006 0.000 1.043 97 A CA -0.253 51.754 52.037 -0.049 0.000 0.756 97 A CB -0.489 18.468 19.000 -0.071 0.000 0.963 97 A HN 0.913 nan 8.150 nan 0.000 0.511 98 K N 2.216 122.611 120.400 -0.009 0.000 2.230 98 K HA 0.313 4.631 4.320 -0.004 0.000 0.253 98 K C 0.362 176.898 176.600 -0.105 0.000 1.008 98 K CA 0.114 56.368 56.287 -0.054 0.000 0.910 98 K CB 0.372 32.840 32.500 -0.053 0.000 0.994 98 K HN 0.457 nan 8.250 nan 0.000 0.495 99 S N 0.145 115.676 115.700 -0.283 0.000 2.592 99 S HA 0.084 4.551 4.470 -0.004 0.000 0.271 99 S C 0.689 175.085 174.600 -0.341 0.000 1.326 99 S CA -0.725 57.260 58.200 -0.358 0.000 1.024 99 S CB 0.748 63.415 63.200 -0.889 0.000 0.921 99 S HN 0.630 nan 8.310 nan 0.000 0.527 100 K N 2.758 122.937 120.400 -0.367 0.000 2.432 100 K HA 0.047 4.364 4.320 -0.004 0.000 0.196 100 K C 0.350 176.506 176.600 -0.740 0.000 1.038 100 K CA 0.805 56.770 56.287 -0.537 0.000 0.986 100 K CB -0.306 31.800 32.500 -0.658 0.000 0.782 100 K HN 0.674 nan 8.250 nan 0.000 0.485 101 F N 0.455 120.218 119.950 -0.312 0.000 2.701 101 F HA 0.202 4.727 4.527 -0.004 0.000 0.295 101 F C 1.274 176.963 175.800 -0.185 0.000 1.165 101 F CA 0.121 57.940 58.000 -0.301 0.000 1.399 101 F CB 0.032 38.685 39.000 -0.578 0.000 0.996 101 F HN 0.143 nan 8.300 nan 0.000 0.513 102 G N 0.076 108.806 108.800 -0.117 0.000 2.141 102 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.231 102 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.231 102 G C -0.261 174.713 174.900 0.122 0.000 0.984 102 G CA 0.092 45.203 45.100 0.018 0.000 0.660 102 G HN 0.530 nan 8.290 nan 0.000 0.525 103 Y N -2.181 118.124 120.300 0.008 0.000 2.625 103 Y HA 0.802 5.349 4.550 -0.004 0.000 0.338 103 Y C 0.383 176.298 175.900 0.024 0.000 1.123 103 Y CA -1.096 57.015 58.100 0.019 0.000 1.046 103 Y CB 0.727 39.205 38.460 0.030 0.000 1.299 103 Y HN 0.659 nan 8.280 nan 0.000 0.464 104 G N -0.258 108.651 108.800 0.181 0.000 3.140 104 G HA2 0.530 4.487 3.960 -0.004 0.000 0.271 104 G HA3 0.530 4.487 3.960 -0.004 0.000 0.271 104 G C 0.204 175.194 174.900 0.151 0.000 1.370 104 G CA -0.777 44.375 45.100 0.086 0.000 1.014 104 G HN 1.171 nan 8.290 nan 0.000 0.541 105 A N -0.492 122.370 122.820 0.071 0.000 1.978 105 A HA -0.059 4.258 4.320 -0.004 0.000 0.220 105 A C 2.105 179.698 177.584 0.015 0.000 1.170 105 A CA 2.302 54.363 52.037 0.039 0.000 0.636 105 A CB -0.434 18.553 19.000 -0.021 0.000 0.810 105 A HN 0.597 nan 8.150 nan 0.000 0.448 106 K N -0.444 119.963 120.400 0.012 0.000 2.057 106 K HA -0.165 4.153 4.320 -0.004 0.000 0.206 106 K C 1.234 177.844 176.600 0.016 0.000 1.050 106 K CA 1.533 57.817 56.287 -0.005 0.000 0.935 106 K CB -0.170 32.331 32.500 0.001 0.000 0.715 106 K HN 0.426 nan 8.250 nan 0.000 0.439 107 D N 0.324 120.759 120.400 0.058 0.000 2.144 107 D HA -0.136 4.502 4.640 -0.004 0.000 0.199 107 D C 1.970 178.278 176.300 0.014 0.000 0.984 107 D CA 0.960 54.991 54.000 0.052 0.000 0.834 107 D CB -0.033 40.838 40.800 0.117 0.000 0.955 107 D HN 0.060 nan 8.370 nan 0.000 0.465 108 V N 1.205 121.149 119.914 0.049 0.000 2.270 108 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 108 V C 2.627 178.701 176.094 -0.034 0.000 1.043 108 V CA 1.709 64.012 62.300 0.005 0.000 1.014 108 V CB -0.458 31.402 31.823 0.063 0.000 0.645 108 V HN 0.101 nan 8.190 nan 0.000 0.447 109 R N 0.612 121.092 120.500 -0.032 0.000 2.127 109 R HA -0.154 4.183 4.340 -0.004 0.000 0.238 109 R C 1.625 177.894 176.300 -0.051 0.000 1.134 109 R CA 2.174 58.242 56.100 -0.054 0.000 0.975 109 R CB -0.372 29.890 30.300 -0.064 0.000 0.865 109 R HN 0.661 nan 8.270 nan 0.000 0.447 110 N N 0.588 119.265 118.700 -0.039 0.000 2.322 110 N HA 0.120 4.858 4.740 -0.004 0.000 0.194 110 N C -0.541 174.945 175.510 -0.039 0.000 1.126 110 N CA 0.073 53.102 53.050 -0.035 0.000 0.845 110 N CB 0.311 38.785 38.487 -0.022 0.000 0.976 110 N HN 0.106 nan 8.380 nan 0.000 0.475 111 L N 1.282 122.474 121.223 -0.051 0.000 3.677 111 L HA -0.224 4.113 4.340 -0.004 0.000 0.464 111 L C 0.217 177.055 176.870 -0.053 0.000 1.278 111 L CA -0.197 54.607 54.840 -0.059 0.000 0.806 111 L CB -2.269 39.759 42.059 -0.053 0.000 1.610 111 L HN 0.257 nan 8.230 nan 0.000 0.867 112 S N -1.270 114.394 115.700 -0.060 0.000 2.564 112 S HA 0.323 4.791 4.470 -0.004 0.000 0.278 112 S C 1.470 176.029 174.600 -0.068 0.000 1.333 112 S CA -0.141 58.028 58.200 -0.052 0.000 1.048 112 S CB 1.810 64.986 63.200 -0.041 0.000 0.900 112 S HN 0.493 nan 8.310 nan 0.000 0.505 113 S N 2.857 118.532 115.700 -0.041 0.000 2.400 113 S HA -0.206 4.261 4.470 -0.004 0.000 0.232 113 S C 1.671 176.243 174.600 -0.047 0.000 1.025 113 S CA 1.191 59.371 58.200 -0.033 0.000 0.993 113 S CB -0.582 62.609 63.200 -0.016 0.000 0.808 113 S HN 0.862 nan 8.310 nan 0.000 0.478 114 K N 1.720 122.086 120.400 -0.057 0.000 2.025 114 K HA 0.030 4.348 4.320 -0.004 0.000 0.207 114 K C 2.375 178.833 176.600 -0.237 0.000 1.049 114 K CA 1.122 57.373 56.287 -0.060 0.000 0.933 114 K CB -0.616 31.888 32.500 0.006 0.000 0.714 114 K HN 0.417 nan 8.250 nan 0.000 0.438 115 A N 0.569 123.114 122.820 -0.459 0.000 1.873 115 A HA -0.100 4.217 4.320 -0.004 0.000 0.215 115 A C 2.251 179.585 177.584 -0.416 0.000 1.186 115 A CA 1.609 53.079 52.037 -0.945 0.000 0.616 115 A CB -0.732 17.830 19.000 -0.731 0.000 0.823 115 A HN 0.169 nan 8.150 nan 0.000 0.442 116 V N 1.057 120.848 119.914 -0.205 0.000 2.332 116 V HA -0.277 3.840 4.120 -0.004 0.000 0.248 116 V C 2.339 178.466 176.094 0.054 0.000 1.055 116 V CA 2.250 64.504 62.300 -0.076 0.000 1.038 116 V CB -1.008 30.806 31.823 -0.015 0.000 0.651 116 V HN 0.547 nan 8.190 nan 0.000 0.450 117 N N -0.798 117.928 118.700 0.043 0.000 2.142 117 N HA -0.169 4.569 4.740 -0.004 0.000 0.186 117 N C 1.870 177.428 175.510 0.080 0.000 1.023 117 N CA 1.464 54.564 53.050 0.083 0.000 0.852 117 N CB -0.547 37.966 38.487 0.042 0.000 0.998 117 N HN 0.640 nan 8.380 nan 0.000 0.424 118 H N 0.622 119.668 119.070 -0.040 0.000 2.357 118 H HA 0.034 4.588 4.556 -0.004 0.000 0.301 118 H C 2.022 177.354 175.328 0.006 0.000 1.082 118 H CA 1.072 57.114 56.048 -0.010 0.000 1.342 118 H CB 0.022 29.823 29.762 0.065 0.000 1.389 118 H HN 0.133 nan 8.280 nan 0.000 0.511 119 I N 0.353 120.868 120.570 -0.091 0.000 2.226 119 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 119 I C 2.648 178.710 176.117 -0.092 0.000 1.100 119 I CA 0.999 62.231 61.300 -0.112 0.000 1.374 119 I CB -0.472 37.464 38.000 -0.107 0.000 1.057 119 I HN 0.347 nan 8.210 nan 0.000 0.413 120 H N 0.400 119.436 119.070 -0.056 0.000 2.387 120 H HA -0.155 4.399 4.556 -0.004 0.000 0.299 120 H C 2.613 177.949 175.328 0.013 0.000 1.099 120 H CA 2.014 58.063 56.048 0.001 0.000 1.315 120 H CB -0.177 29.571 29.762 -0.023 0.000 1.380 120 H HN 0.420 nan 8.280 nan 0.000 0.513 121 S N 0.137 115.857 115.700 0.032 0.000 2.387 121 S HA -0.071 4.397 4.470 -0.004 0.000 0.226 121 S C 2.362 176.890 174.600 -0.119 0.000 1.026 121 S CA 1.105 59.270 58.200 -0.058 0.000 0.972 121 S CB -0.731 62.396 63.200 -0.121 0.000 0.814 121 S HN 0.096 nan 8.310 nan 0.000 0.477 122 V N 0.853 120.643 119.914 -0.206 0.000 2.358 122 V HA -0.099 4.018 4.120 -0.004 0.000 0.246 122 V C 2.236 178.319 176.094 -0.019 0.000 1.047 122 V CA 1.695 63.896 62.300 -0.165 0.000 1.035 122 V CB -1.070 30.640 31.823 -0.190 0.000 0.658 122 V HN 0.714 nan 8.190 nan 0.000 0.452 123 W N 1.551 122.777 121.300 -0.123 0.000 2.355 123 W HA -0.243 4.414 4.660 -0.004 0.000 0.309 123 W C 2.504 178.988 176.519 -0.058 0.000 1.206 123 W CA 2.329 59.625 57.345 -0.082 0.000 1.284 123 W CB -0.110 29.301 29.460 -0.082 0.000 1.145 123 W HN 0.248 nan 8.180 nan 0.000 0.502 124 K N 0.619 121.034 120.400 0.025 0.000 2.057 124 K HA -0.274 4.044 4.320 -0.004 0.000 0.207 124 K C 1.748 178.261 176.600 -0.144 0.000 1.049 124 K CA 2.283 58.534 56.287 -0.061 0.000 0.931 124 K CB -0.624 31.890 32.500 0.023 0.000 0.714 124 K HN 0.019 nan 8.250 nan 0.000 0.440 125 D N 0.236 120.561 120.400 -0.124 0.000 2.144 125 D HA -0.136 4.501 4.640 -0.004 0.000 0.199 125 D C 1.934 178.128 176.300 -0.175 0.000 0.984 125 D CA 0.890 54.814 54.000 -0.127 0.000 0.834 125 D CB 0.068 40.804 40.800 -0.107 0.000 0.955 125 D HN 0.230 nan 8.370 nan 0.000 0.465 126 L N -0.108 120.966 121.223 -0.249 0.000 2.083 126 L HA -0.118 4.219 4.340 -0.004 0.000 0.209 126 L C 2.319 178.980 176.870 -0.348 0.000 1.083 126 L CA 0.644 55.299 54.840 -0.309 0.000 0.752 126 L CB -0.253 41.553 42.059 -0.421 0.000 0.899 126 L HN 0.240 nan 8.230 nan 0.000 0.433 127 L N -1.018 119.958 121.223 -0.413 0.000 2.179 127 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 127 L C 2.117 178.871 176.870 -0.194 0.000 1.096 127 L CA 0.956 55.595 54.840 -0.335 0.000 0.779 127 L CB -0.276 41.574 42.059 -0.350 0.000 0.922 127 L HN 0.282 nan 8.230 nan 0.000 0.443 128 E N -1.013 119.090 120.200 -0.162 0.000 2.400 128 E HA -0.032 4.316 4.350 -0.004 0.000 0.195 128 E C 0.098 176.644 176.600 -0.090 0.000 1.012 128 E CA 0.091 56.428 56.400 -0.105 0.000 0.875 128 E CB 0.431 30.081 29.700 -0.083 0.000 0.859 128 E HN 0.169 nan 8.360 nan 0.000 0.498 129 D N 0.610 120.948 120.400 -0.103 0.000 2.549 129 D HA 0.052 4.690 4.640 -0.004 0.000 0.251 129 D C -0.051 176.193 176.300 -0.093 0.000 1.153 129 D CA -0.342 53.609 54.000 -0.081 0.000 0.861 129 D CB 1.463 42.221 40.800 -0.070 0.000 1.207 129 D HN -0.059 nan 8.370 nan 0.000 0.543 130 T N 0.355 114.862 114.554 -0.077 0.000 3.174 130 T HA 0.260 4.608 4.350 -0.004 0.000 0.269 130 T C 0.935 175.600 174.700 -0.059 0.000 1.017 130 T CA -0.137 61.916 62.100 -0.079 0.000 0.899 130 T CB 0.274 69.099 68.868 -0.072 0.000 1.077 130 T HN 0.151 nan 8.240 nan 0.000 0.552 131 V N -0.217 119.667 119.914 -0.049 0.000 3.229 131 V HA 0.179 4.296 4.120 -0.004 0.000 0.239 131 V C 0.887 176.968 176.094 -0.021 0.000 1.390 131 V CA 0.100 62.382 62.300 -0.032 0.000 1.231 131 V CB 0.195 32.004 31.823 -0.024 0.000 1.025 131 V HN 0.427 nan 8.190 nan 0.000 0.461 132 T N 4.470 119.010 114.554 -0.023 0.000 2.792 132 T HA 0.137 4.485 4.350 -0.004 0.000 0.286 132 T C -2.396 172.300 174.700 -0.005 0.000 0.970 132 T CA -0.206 61.889 62.100 -0.009 0.000 1.187 132 T CB 0.517 69.379 68.868 -0.010 0.000 0.915 132 T HN 0.178 nan 8.240 nan 0.000 0.529 133 P HA 0.166 nan 4.420 nan 0.000 0.265 133 P C -0.137 177.164 177.300 0.002 0.000 1.193 133 P CA -0.104 63.006 63.100 0.016 0.000 0.765 133 P CB 0.381 32.127 31.700 0.077 0.000 0.823 134 I N 2.216 122.773 120.570 -0.022 0.000 2.440 134 I HA 0.159 4.327 4.170 -0.004 0.000 0.294 134 I C 0.901 177.012 176.117 -0.010 0.000 0.995 134 I CA -0.451 60.843 61.300 -0.010 0.000 1.306 134 I CB 0.842 38.829 38.000 -0.021 0.000 1.407 134 I HN 0.321 nan 8.210 nan 0.000 0.501 135 D N 3.885 124.294 120.400 0.016 0.000 2.399 135 D HA 0.228 4.866 4.640 -0.004 0.000 0.241 135 D C -0.462 175.821 176.300 -0.028 0.000 1.133 135 D CA 0.228 54.227 54.000 -0.001 0.000 0.890 135 D CB 0.813 41.628 40.800 0.025 0.000 1.201 135 D HN 0.618 nan 8.370 nan 0.000 0.432 136 T N -0.656 113.851 114.554 -0.077 0.000 2.903 136 T HA 0.585 4.933 4.350 -0.004 0.000 0.299 136 T C -0.426 174.137 174.700 -0.228 0.000 1.093 136 T CA -0.980 61.035 62.100 -0.142 0.000 1.002 136 T CB 1.540 70.344 68.868 -0.107 0.000 1.127 136 T HN 0.217 nan 8.240 nan 0.000 0.488 137 T N 2.455 116.723 114.554 -0.477 0.000 2.829 137 T HA 0.632 4.979 4.350 -0.004 0.000 0.282 137 T C -0.050 174.387 174.700 -0.437 0.000 0.990 137 T CA -0.592 61.203 62.100 -0.508 0.000 1.028 137 T CB 1.004 69.407 68.868 -0.775 0.000 0.951 137 T HN 0.735 nan 8.240 nan 0.000 0.460 141 K N 1.004 121.451 120.400 0.078 0.000 2.185 141 K HA 0.381 4.698 4.320 -0.004 0.000 0.271 141 K C -0.440 176.180 176.600 0.034 0.000 1.013 141 K CA -0.214 56.108 56.287 0.059 0.000 0.943 141 K CB 0.388 32.929 32.500 0.069 0.000 0.998 141 K HN 0.726 nan 8.250 nan 0.000 0.468 142 N N 3.307 122.002 118.700 -0.009 0.000 2.546 142 N HA 0.137 4.875 4.740 -0.004 0.000 0.238 142 N C -1.504 173.905 175.510 -0.169 0.000 0.984 142 N CA -0.481 52.535 53.050 -0.055 0.000 0.935 142 N CB 1.175 39.640 38.487 -0.036 0.000 1.122 142 N HN 0.462 nan 8.380 nan 0.000 0.510 143 E N 0.901 120.955 120.200 -0.243 0.000 2.312 143 E HA 0.427 4.774 4.350 -0.004 0.000 0.267 143 E C -0.904 175.187 176.600 -0.848 0.000 0.894 143 E CA -0.996 55.096 56.400 -0.513 0.000 0.773 143 E CB 2.578 31.994 29.700 -0.474 0.000 1.241 143 E HN 0.059 nan 8.360 nan 0.000 0.432 144 V N 2.887 122.147 119.914 -1.089 0.000 2.439 144 V HA 0.463 4.581 4.120 -0.004 0.000 0.282 144 V C -0.739 174.609 176.094 -1.245 0.000 1.039 144 V CA -0.082 61.539 62.300 -1.130 0.000 0.913 144 V CB 0.009 31.204 31.823 -1.047 0.000 0.983 144 V HN 0.535 nan 8.190 nan 0.000 0.460 145 F N 2.334 121.873 119.950 -0.685 0.000 2.726 145 F HA 0.615 5.139 4.527 -0.005 0.000 0.324 145 F C -0.028 175.546 175.800 -0.377 0.000 1.140 145 F CA -0.755 56.946 58.000 -0.500 0.000 0.964 145 F CB 1.474 40.189 39.000 -0.474 0.000 1.399 145 F HN 0.510 nan 8.300 nan 0.000 0.491 146 C N 1.772 121.160 119.300 0.148 0.000 2.382 146 C HA 0.767 5.224 4.460 -0.004 0.000 0.327 146 C C -0.008 175.182 174.990 0.333 0.000 1.250 146 C CA -0.635 58.503 59.018 0.200 0.000 1.707 146 C CB 0.651 28.462 27.740 0.119 0.000 2.272 146 C HN 0.701 nan 8.230 nan 0.000 0.506 147 V N 6.321 126.460 119.914 0.375 0.000 2.901 147 V HA 0.203 4.321 4.120 -0.004 0.000 0.307 147 V C 0.058 176.229 176.094 0.128 0.000 1.084 147 V CA 0.928 63.380 62.300 0.252 0.000 1.184 147 V CB 1.089 32.982 31.823 0.116 0.000 0.941 147 V HN 0.946 nan 8.190 nan 0.000 0.493 148 Q N 7.279 127.119 119.800 0.067 0.000 2.798 148 Q HA 0.300 4.637 4.340 -0.004 0.000 0.250 148 Q C -1.807 174.193 176.000 0.000 0.000 1.006 148 Q CA -1.629 54.190 55.803 0.026 0.000 0.759 148 Q CB 1.521 30.265 28.738 0.009 0.000 1.201 148 Q HN 0.660 nan 8.270 nan 0.000 0.486 149 P HA -0.218 nan 4.420 nan 0.000 0.216 149 P C 0.552 177.842 177.300 -0.017 0.000 1.150 149 P CA 1.318 64.409 63.100 -0.014 0.000 0.843 149 P CB 0.543 32.236 31.700 -0.012 0.000 0.787 150 E N -0.311 119.882 120.200 -0.013 0.000 2.501 150 E HA -0.086 4.262 4.350 -0.004 0.000 0.203 150 E C 0.832 177.421 176.600 -0.018 0.000 1.072 150 E CA 0.970 57.361 56.400 -0.014 0.000 0.885 150 E CB -0.225 29.467 29.700 -0.012 0.000 0.813 150 E HN 0.449 nan 8.360 nan 0.000 0.556 151 K N -3.056 117.331 120.400 -0.022 0.000 1.857 151 K HA 0.425 4.743 4.320 -0.004 0.000 0.252 151 K C 1.043 177.623 176.600 -0.033 0.000 0.924 151 K CA -0.348 55.923 56.287 -0.027 0.000 0.788 151 K CB -0.032 32.450 32.500 -0.029 0.000 1.861 151 K HN -0.121 nan 8.250 nan 0.000 0.658 152 G N 0.439 109.216 108.800 -0.038 0.000 2.843 152 G HA2 0.179 4.137 3.960 -0.004 0.000 0.205 152 G HA3 0.179 4.137 3.960 -0.004 0.000 0.205 152 G C 0.833 175.693 174.900 -0.067 0.000 1.160 152 G CA 1.025 46.096 45.100 -0.048 0.000 0.819 152 G HN 0.826 nan 8.290 nan 0.000 0.516 153 G N 0.452 109.214 108.800 -0.062 0.000 3.181 153 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.322 153 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.322 153 G C 0.552 175.367 174.900 -0.142 0.000 1.246 153 G CA 0.317 45.364 45.100 -0.088 0.000 0.989 153 G HN 0.693 nan 8.290 nan 0.000 0.607 154 R N 2.025 122.360 120.500 -0.275 0.000 2.297 154 R HA 0.448 4.785 4.340 -0.004 0.000 0.308 154 R C 0.511 176.718 176.300 -0.154 0.000 1.029 154 R CA -0.258 55.544 56.100 -0.496 0.000 0.929 154 R CB 1.159 30.959 30.300 -0.832 0.000 1.046 154 R HN 0.734 nan 8.270 nan 0.000 0.461 155 K N 3.351 123.775 120.400 0.039 0.000 2.144 155 K HA 0.386 4.704 4.320 -0.004 0.000 0.270 155 K C -2.319 174.326 176.600 0.076 0.000 1.005 155 K CA -1.763 54.531 56.287 0.011 0.000 0.932 155 K CB 0.978 33.418 32.500 -0.100 0.000 1.021 155 K HN 0.263 nan 8.250 nan 0.000 0.462 156 P HA 0.037 nan 4.420 nan 0.000 0.274 156 P C -0.579 176.775 177.300 0.090 0.000 1.237 156 P CA -0.380 62.752 63.100 0.054 0.000 0.793 156 P CB 0.770 32.479 31.700 0.015 0.000 0.977 157 A N 3.245 126.123 122.820 0.097 0.000 2.483 157 A HA 0.117 4.435 4.320 -0.004 0.000 0.238 157 A C 0.626 178.264 177.584 0.091 0.000 1.070 157 A CA -0.078 52.026 52.037 0.111 0.000 0.770 157 A CB -0.302 18.749 19.000 0.085 0.000 1.008 157 A HN 0.492 nan 8.150 nan 0.000 0.497 158 R N 0.364 120.933 120.500 0.114 0.000 2.531 158 R HA 0.482 4.819 4.340 -0.004 0.000 0.273 158 R C -0.788 175.572 176.300 0.100 0.000 1.070 158 R CA -0.312 55.854 56.100 0.110 0.000 1.112 158 R CB 0.544 30.923 30.300 0.132 0.000 1.049 158 R HN 0.644 nan 8.270 nan 0.000 0.508 159 L N 3.342 124.627 121.223 0.104 0.000 2.296 159 L HA 0.483 4.821 4.340 -0.004 0.000 0.286 159 L C -0.351 176.612 176.870 0.155 0.000 1.023 159 L CA -0.832 54.073 54.840 0.109 0.000 0.812 159 L CB 1.390 43.496 42.059 0.080 0.000 1.223 159 L HN 0.496 nan 8.230 nan 0.000 0.421 160 I N 3.493 124.171 120.570 0.179 0.000 2.441 160 I HA 0.525 4.692 4.170 -0.004 0.000 0.295 160 I C -0.818 175.464 176.117 0.275 0.000 0.994 160 I CA -0.338 61.103 61.300 0.234 0.000 1.144 160 I CB 1.873 40.021 38.000 0.245 0.000 1.314 160 I HN 0.235 nan 8.210 nan 0.000 0.445 161 V N 8.482 128.558 119.914 0.270 0.000 2.487 161 V HA 0.599 4.716 4.120 -0.004 0.000 0.298 161 V C -0.792 175.458 176.094 0.260 0.000 1.028 161 V CA -0.463 61.942 62.300 0.175 0.000 0.860 161 V CB 1.195 33.105 31.823 0.146 0.000 0.991 161 V HN 0.637 nan 8.190 nan 0.000 0.427 162 F N 4.786 124.785 119.950 0.083 0.000 2.619 162 F HA 0.925 5.449 4.527 -0.005 0.000 0.308 162 F C -3.084 172.762 175.800 0.078 0.000 1.097 162 F CA -2.462 55.587 58.000 0.083 0.000 0.953 162 F CB 1.799 40.844 39.000 0.075 0.000 1.287 162 F HN 0.310 nan 8.300 nan 0.000 0.446 163 P HA 0.183 nan 4.420 nan 0.000 0.279 163 P C -1.101 176.356 177.300 0.262 0.000 1.276 163 P CA -0.147 63.045 63.100 0.154 0.000 0.801 163 P CB 1.340 33.131 31.700 0.153 0.000 1.127 164 D N -0.672 119.853 120.400 0.208 0.000 2.400 164 D HA -0.050 4.587 4.640 -0.004 0.000 0.238 164 D C 1.382 177.830 176.300 0.246 0.000 1.157 164 D CA -0.297 53.848 54.000 0.241 0.000 0.889 164 D CB 0.289 41.263 40.800 0.290 0.000 1.199 164 D HN 0.101 nan 8.370 nan 0.000 0.436 165 L N 3.469 124.813 121.223 0.202 0.000 2.051 165 L HA -0.058 4.280 4.340 -0.004 0.000 0.214 165 L C 2.008 179.029 176.870 0.251 0.000 1.076 165 L CA 2.640 57.587 54.840 0.180 0.000 0.758 165 L CB -1.110 41.008 42.059 0.097 0.000 0.890 165 L HN 0.663 nan 8.230 nan 0.000 0.433 166 G N -1.271 107.738 108.800 0.348 0.000 2.421 166 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.216 166 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.216 166 G C 1.543 176.579 174.900 0.227 0.000 1.171 166 G CA 1.085 46.425 45.100 0.401 0.000 0.775 166 G HN 0.355 nan 8.290 nan 0.000 0.543 167 V N 0.784 120.820 119.914 0.204 0.000 2.407 167 V HA -0.166 3.951 4.120 -0.004 0.000 0.248 167 V C 2.929 179.118 176.094 0.158 0.000 1.055 167 V CA 1.873 64.263 62.300 0.151 0.000 1.049 167 V CB -0.453 31.450 31.823 0.133 0.000 0.662 167 V HN 0.335 nan 8.190 nan 0.000 0.455 168 R N -0.412 120.191 120.500 0.172 0.000 2.096 168 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 168 R C 2.209 178.582 176.300 0.122 0.000 1.127 168 R CA 1.392 57.585 56.100 0.154 0.000 0.968 168 R CB -0.535 29.851 30.300 0.144 0.000 0.861 168 R HN 0.428 nan 8.270 nan 0.000 0.440 169 V N 0.248 120.229 119.914 0.113 0.000 2.453 169 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 169 V C 2.432 178.554 176.094 0.046 0.000 1.048 169 V CA 1.417 63.749 62.300 0.054 0.000 1.049 169 V CB -0.377 31.471 31.823 0.041 0.000 0.672 169 V HN 0.438 nan 8.190 nan 0.000 0.457 170 C N -0.039 119.328 119.300 0.111 0.000 2.422 170 C HA -0.128 4.329 4.460 -0.004 0.000 0.279 170 C C 2.636 177.772 174.990 0.242 0.000 1.305 170 C CA 0.791 59.935 59.018 0.212 0.000 1.757 170 C CB -1.002 26.936 27.740 0.330 0.000 1.962 170 C HN 0.619 nan 8.230 nan 0.000 0.499 171 E N 0.681 120.993 120.200 0.187 0.000 2.077 171 E HA -0.124 4.223 4.350 -0.004 0.000 0.193 171 E C 1.039 177.735 176.600 0.159 0.000 0.989 171 E CA 0.774 57.292 56.400 0.197 0.000 0.800 171 E CB 0.010 29.838 29.700 0.214 0.000 0.746 171 E HN 0.662 nan 8.360 nan 0.000 0.452 175 L N -1.132 120.134 121.223 0.072 0.000 3.086 175 L HA 0.287 4.624 4.340 -0.004 0.000 0.274 175 L C 1.656 178.516 176.870 -0.017 0.000 1.184 175 L CA 0.313 55.136 54.840 -0.027 0.000 1.002 175 L CB 0.201 42.206 42.059 -0.090 0.000 1.383 175 L HN 0.499 nan 8.230 nan 0.000 0.582 176 Y N 1.423 121.684 120.300 -0.064 0.000 2.165 176 Y HA -0.329 4.218 4.550 -0.004 0.000 0.286 176 Y C 2.135 177.989 175.900 -0.077 0.000 1.155 176 Y CA 2.224 60.282 58.100 -0.070 0.000 1.164 176 Y CB 0.172 38.593 38.460 -0.065 0.000 0.978 176 Y HN 0.208 nan 8.280 nan 0.000 0.513 177 D N -1.114 119.328 120.400 0.070 0.000 2.312 177 D HA -0.108 4.529 4.640 -0.004 0.000 0.211 177 D C 1.929 178.173 176.300 -0.093 0.000 0.964 177 D CA 0.857 54.853 54.000 -0.007 0.000 0.877 177 D CB 0.070 40.894 40.800 0.040 0.000 0.924 177 D HN 0.281 nan 8.370 nan 0.000 0.515 178 V N -0.135 119.709 119.914 -0.117 0.000 2.426 178 V HA -0.108 4.010 4.120 -0.004 0.000 0.242 178 V C 2.507 178.493 176.094 -0.179 0.000 1.036 178 V CA 1.321 63.538 62.300 -0.138 0.000 1.044 178 V CB 0.109 31.823 31.823 -0.181 0.000 0.688 178 V HN 0.272 nan 8.190 nan 0.000 0.462 179 V N -0.455 119.321 119.914 -0.230 0.000 2.970 179 V HA -0.044 4.073 4.120 -0.004 0.000 0.260 179 V C 2.052 177.997 176.094 -0.247 0.000 1.100 179 V CA 1.761 63.931 62.300 -0.217 0.000 1.122 179 V CB -0.650 31.044 31.823 -0.214 0.000 0.721 179 V HN 0.598 nan 8.190 nan 0.000 0.483 180 S N -1.441 114.071 115.700 -0.314 0.000 2.575 180 S HA 0.136 4.604 4.470 -0.004 0.000 0.215 180 S C 1.297 175.770 174.600 -0.210 0.000 0.966 180 S CA 0.590 58.609 58.200 -0.301 0.000 0.911 180 S CB 0.261 63.187 63.200 -0.456 0.000 0.780 180 S HN 0.612 nan 8.310 nan 0.000 0.514 181 T N 0.942 115.373 114.554 -0.205 0.000 3.168 181 T HA 0.293 4.641 4.350 -0.004 0.000 0.261 181 T C 1.321 175.895 174.700 -0.211 0.000 0.931 181 T CA -0.068 61.924 62.100 -0.181 0.000 0.949 181 T CB -0.139 68.653 68.868 -0.126 0.000 1.229 181 T HN 0.188 nan 8.240 nan 0.000 0.504 182 L N 3.031 124.140 121.223 -0.190 0.000 2.017 182 L HA 0.043 4.380 4.340 -0.004 0.000 0.208 182 L C -1.164 175.543 176.870 -0.272 0.000 1.073 182 L CA 2.353 57.093 54.840 -0.167 0.000 0.745 182 L CB -1.788 40.235 42.059 -0.060 0.000 0.894 182 L HN 0.091 nan 8.230 nan 0.000 0.432 183 P HA -0.211 nan 4.420 nan 0.000 0.215 183 P C 1.588 178.437 177.300 -0.752 0.000 1.153 183 P CA 1.520 64.238 63.100 -0.637 0.000 0.853 183 P CB -0.027 31.063 31.700 -1.017 0.000 0.788 184 Q N -0.076 119.240 119.800 -0.806 0.000 2.084 184 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 184 Q C 1.897 177.727 176.000 -0.282 0.000 0.978 184 Q CA 1.700 57.223 55.803 -0.467 0.000 0.844 184 Q CB -1.052 27.512 28.738 -0.289 0.000 0.898 184 Q HN -0.013 nan 8.270 nan 0.000 0.426 185 V N -0.455 119.311 119.914 -0.248 0.000 2.358 185 V HA -0.098 4.019 4.120 -0.004 0.000 0.246 185 V C 1.381 177.374 176.094 -0.168 0.000 1.047 185 V CA 0.876 63.075 62.300 -0.168 0.000 1.035 185 V CB -0.214 31.530 31.823 -0.131 0.000 0.658 185 V HN 0.173 nan 8.190 nan 0.000 0.452 189 S N 0.143 115.779 115.700 -0.108 0.000 2.465 189 S HA -0.033 4.434 4.470 -0.004 0.000 0.241 189 S C 1.971 176.373 174.600 -0.329 0.000 1.000 189 S CA 2.253 60.298 58.200 -0.258 0.000 0.964 189 S CB -0.217 62.840 63.200 -0.239 0.000 0.763 189 S HN 0.495 nan 8.310 nan 0.000 0.512 190 S N 0.138 115.799 115.700 -0.066 0.000 2.522 190 S HA 0.125 4.592 4.470 -0.004 0.000 0.227 190 S C 0.210 174.828 174.600 0.029 0.000 0.986 190 S CA -0.141 58.099 58.200 0.067 0.000 0.929 190 S CB -0.413 62.922 63.200 0.225 0.000 0.769 190 S HN 0.704 nan 8.310 nan 0.000 0.529 191 Y N 3.107 123.281 120.300 -0.211 0.000 2.624 191 Y HA 0.438 4.986 4.550 -0.004 0.000 0.354 191 Y C 1.278 176.999 175.900 -0.298 0.000 1.051 191 Y CA -1.518 56.440 58.100 -0.237 0.000 1.377 191 Y CB -0.186 38.124 38.460 -0.249 0.000 1.168 191 Y HN 0.071 nan 8.280 nan 0.000 0.525 192 G N 4.461 112.909 108.800 -0.587 0.000 2.448 192 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.219 192 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.219 192 G C 1.196 175.651 174.900 -0.742 0.000 1.127 192 G CA 0.285 45.063 45.100 -0.536 0.000 0.766 192 G HN 0.706 nan 8.290 nan 0.000 0.552 193 F N 1.117 120.483 119.950 -0.973 0.000 2.699 193 F HA 0.010 4.534 4.527 -0.004 0.000 0.298 193 F C 2.880 178.300 175.800 -0.633 0.000 1.154 193 F CA 0.952 58.496 58.000 -0.761 0.000 1.457 193 F CB 0.134 38.696 39.000 -0.730 0.000 1.106 193 F HN 0.304 nan 8.300 nan 0.000 0.585 194 Q N -0.087 119.355 119.800 -0.596 0.000 2.435 194 Q HA -0.056 4.281 4.340 -0.004 0.000 0.207 194 Q C -0.487 175.236 176.000 -0.461 0.000 0.956 194 Q CA 0.613 56.138 55.803 -0.464 0.000 0.917 194 Q CB -0.322 28.099 28.738 -0.527 0.000 0.997 194 Q HN 0.409 nan 8.270 nan 0.000 0.497 195 Y N 1.720 121.896 120.300 -0.207 0.000 2.361 195 Y HA 0.305 4.853 4.550 -0.004 0.000 0.332 195 Y C 0.674 176.490 175.900 -0.140 0.000 1.101 195 Y CA -1.026 56.983 58.100 -0.153 0.000 1.137 195 Y CB 1.472 39.854 38.460 -0.131 0.000 1.207 195 Y HN 0.075 nan 8.280 nan 0.000 0.463 196 S N 1.922 117.681 115.700 0.098 0.000 2.645 196 S HA 0.281 4.749 4.470 -0.004 0.000 0.266 196 S C -2.088 172.574 174.600 0.102 0.000 1.258 196 S CA -1.206 57.041 58.200 0.077 0.000 0.990 196 S CB 1.440 64.654 63.200 0.024 0.000 0.967 196 S HN 0.415 nan 8.310 nan 0.000 0.556 197 P HA -0.029 nan 4.420 nan 0.000 0.215 197 P C 1.682 179.028 177.300 0.077 0.000 1.157 197 P CA 1.844 64.999 63.100 0.091 0.000 0.874 197 P CB -0.506 31.250 31.700 0.094 0.000 0.790 198 G N -0.598 108.249 108.800 0.079 0.000 2.422 198 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 198 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 198 G C 1.460 176.377 174.900 0.028 0.000 1.140 198 G CA 0.473 45.619 45.100 0.078 0.000 0.775 198 G HN 0.331 nan 8.290 nan 0.000 0.545 199 Q N -0.551 119.263 119.800 0.023 0.000 2.245 199 Q HA 0.075 4.413 4.340 -0.004 0.000 0.201 199 Q C 2.534 178.408 176.000 -0.210 0.000 0.955 199 Q CA 0.537 56.338 55.803 -0.004 0.000 0.870 199 Q CB -0.045 28.778 28.738 0.142 0.000 0.945 199 Q HN 0.438 nan 8.270 nan 0.000 0.461 200 R N 0.531 120.936 120.500 -0.158 0.000 2.066 200 R HA -0.107 4.231 4.340 -0.004 0.000 0.232 200 R C 2.101 178.297 176.300 -0.173 0.000 1.131 200 R CA 1.050 56.995 56.100 -0.259 0.000 0.955 200 R CB -0.107 30.161 30.300 -0.055 0.000 0.851 200 R HN 0.078 nan 8.270 nan 0.000 0.432 201 V N 1.634 121.494 119.914 -0.089 0.000 2.287 201 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 201 V C 2.390 178.412 176.094 -0.119 0.000 1.053 201 V CA 2.324 64.575 62.300 -0.083 0.000 1.027 201 V CB -0.619 31.201 31.823 -0.005 0.000 0.646 201 V HN 0.521 nan 8.190 nan 0.000 0.447 202 E N -0.369 119.780 120.200 -0.086 0.000 2.058 202 E HA -0.295 4.052 4.350 -0.004 0.000 0.194 202 E C 2.135 178.679 176.600 -0.092 0.000 0.997 202 E CA 1.884 58.238 56.400 -0.076 0.000 0.801 202 E CB -0.273 29.412 29.700 -0.025 0.000 0.746 202 E HN 0.536 nan 8.360 nan 0.000 0.450 203 F N 1.182 120.950 119.950 -0.303 0.000 2.146 203 F HA -0.098 4.426 4.527 -0.004 0.000 0.298 203 F C 1.902 177.578 175.800 -0.206 0.000 1.096 203 F CA 1.252 59.073 58.000 -0.299 0.000 1.275 203 F CB -0.269 38.388 39.000 -0.572 0.000 1.008 203 F HN 0.020 nan 8.300 nan 0.000 0.480 204 L N -0.831 120.195 121.223 -0.327 0.000 2.017 204 L HA -0.211 4.126 4.340 -0.004 0.000 0.208 204 L C 2.389 179.086 176.870 -0.288 0.000 1.073 204 L CA 1.091 55.721 54.840 -0.349 0.000 0.745 204 L CB -0.799 41.122 42.059 -0.228 0.000 0.894 204 L HN -0.007 nan 8.230 nan 0.000 0.432 205 V N -0.019 119.720 119.914 -0.291 0.000 2.307 205 V HA -0.254 3.863 4.120 -0.004 0.000 0.245 205 V C 2.197 178.166 176.094 -0.208 0.000 1.045 205 V CA 1.784 63.888 62.300 -0.327 0.000 1.024 205 V CB -0.664 30.810 31.823 -0.581 0.000 0.651 205 V HN 0.474 nan 8.190 nan 0.000 0.449 206 N N 0.049 118.627 118.700 -0.204 0.000 2.166 206 N HA -0.132 4.605 4.740 -0.004 0.000 0.186 206 N C 1.912 177.325 175.510 -0.161 0.000 1.019 206 N CA 1.889 54.853 53.050 -0.144 0.000 0.856 206 N CB -0.588 37.842 38.487 -0.096 0.000 0.993 206 N HN 0.451 nan 8.380 nan 0.000 0.426 207 T N 0.508 114.893 114.554 -0.282 0.000 2.737 207 T HA -0.137 4.210 4.350 -0.004 0.000 0.265 207 T C 1.501 176.121 174.700 -0.133 0.000 1.038 207 T CA 0.659 62.584 62.100 -0.291 0.000 1.144 207 T CB -0.224 68.310 68.868 -0.556 0.000 0.866 207 T HN 0.424 nan 8.240 nan 0.000 0.434 208 W N 2.311 123.446 121.300 -0.274 0.000 2.335 208 W HA -0.115 4.543 4.660 -0.004 0.000 0.311 208 W C 1.807 178.237 176.519 -0.150 0.000 1.213 208 W CA 1.254 58.480 57.345 -0.199 0.000 1.274 208 W CB -0.186 29.150 29.460 -0.206 0.000 1.148 208 W HN 0.254 nan 8.180 nan 0.000 0.498 209 K N 0.287 120.699 120.400 0.021 0.000 2.283 209 K HA -0.131 4.187 4.320 -0.004 0.000 0.202 209 K C 2.126 178.664 176.600 -0.104 0.000 1.048 209 K CA 1.567 57.827 56.287 -0.045 0.000 0.948 209 K CB -0.297 32.194 32.500 -0.016 0.000 0.742 209 K HN 0.083 nan 8.250 nan 0.000 0.458 210 S N 0.592 116.222 115.700 -0.116 0.000 2.481 210 S HA -0.008 4.459 4.470 -0.004 0.000 0.231 210 S C 0.584 175.104 174.600 -0.132 0.000 0.996 210 S CA 0.317 58.454 58.200 -0.106 0.000 0.942 210 S CB 0.036 63.181 63.200 -0.092 0.000 0.768 210 S HN -0.027 nan 8.310 nan 0.000 0.520 211 K N 1.976 122.253 120.400 -0.205 0.000 2.174 211 K HA 0.341 4.658 4.320 -0.004 0.000 0.275 211 K C 0.688 177.168 176.600 -0.200 0.000 1.015 211 K CA -0.309 55.845 56.287 -0.220 0.000 0.933 211 K CB 0.970 33.276 32.500 -0.324 0.000 1.025 211 K HN 0.193 nan 8.250 nan 0.000 0.463 212 K N 1.150 121.464 120.400 -0.143 0.000 2.009 212 K HA -0.091 4.226 4.320 -0.004 0.000 0.210 212 K C 0.208 176.730 176.600 -0.131 0.000 1.049 212 K CA 1.238 57.459 56.287 -0.111 0.000 0.929 212 K CB 0.106 32.559 32.500 -0.079 0.000 0.714 212 K HN 0.448 nan 8.250 nan 0.000 0.440 213 N N 0.916 119.525 118.700 -0.151 0.000 2.690 213 N HA 0.201 4.938 4.740 -0.004 0.000 0.255 213 N C -2.741 172.637 175.510 -0.220 0.000 1.195 213 N CA -1.034 51.927 53.050 -0.148 0.000 0.790 213 N CB 1.733 40.170 38.487 -0.083 0.000 1.216 213 N HN 0.027 nan 8.380 nan 0.000 0.528 217 F N -0.566 119.344 119.950 -0.068 0.000 2.654 217 F HA 0.847 5.371 4.527 -0.004 0.000 0.308 217 F C -0.165 175.613 175.800 -0.037 0.000 1.108 217 F CA -1.165 56.791 58.000 -0.073 0.000 0.957 217 F CB 1.437 40.377 39.000 -0.099 0.000 1.309 217 F HN 0.754 nan 8.300 nan 0.000 0.446 218 S N 1.101 116.888 115.700 0.145 0.000 2.578 218 S HA 0.650 5.117 4.470 -0.004 0.000 0.283 218 S C -1.561 173.231 174.600 0.321 0.000 1.195 218 S CA -0.584 57.677 58.200 0.101 0.000 1.050 218 S CB 1.652 64.885 63.200 0.055 0.000 1.012 218 S HN 0.867 nan 8.310 nan 0.000 0.511 219 Y N 1.302 121.714 120.300 0.187 0.000 2.331 219 Y HA 0.460 5.008 4.550 -0.003 0.000 0.334 219 Y C -1.140 174.881 175.900 0.202 0.000 0.960 219 Y CA -0.822 57.451 58.100 0.287 0.000 1.130 219 Y CB 1.513 40.246 38.460 0.454 0.000 1.164 219 Y HN 0.867 nan 8.280 nan 0.000 0.458 220 D N 4.450 124.693 120.400 -0.262 0.000 2.427 220 D HA 0.241 4.879 4.640 -0.004 0.000 0.226 220 D C -0.798 175.370 176.300 -0.220 0.000 1.076 220 D CA -0.124 53.796 54.000 -0.133 0.000 0.849 220 D CB 1.016 41.762 40.800 -0.089 0.000 1.052 220 D HN 0.468 nan 8.370 nan 0.000 0.515 221 T N 3.468 118.075 114.554 0.089 0.000 2.884 221 T HA 0.130 4.478 4.350 -0.004 0.000 0.298 221 T C 0.450 175.252 174.700 0.170 0.000 0.998 221 T CA -0.397 61.841 62.100 0.230 0.000 1.124 221 T CB 0.654 69.887 68.868 0.609 0.000 0.931 221 T HN 0.323 nan 8.240 nan 0.000 0.531 222 R N 2.112 122.672 120.500 0.101 0.000 2.370 222 R HA 0.176 4.513 4.340 -0.004 0.000 0.309 222 R C -0.175 176.236 176.300 0.186 0.000 1.059 222 R CA -0.347 55.804 56.100 0.086 0.000 0.981 222 R CB -0.504 29.793 30.300 -0.005 0.000 0.972 222 R HN 0.912 nan 8.270 nan 0.000 0.437 223 C N 5.766 125.201 119.300 0.225 0.000 3.349 223 C HA -0.167 4.291 4.460 -0.004 0.000 0.275 223 C C 1.357 176.557 174.990 0.349 0.000 1.322 223 C CA 0.196 59.394 59.018 0.301 0.000 2.261 223 C CB -2.957 25.012 27.740 0.380 0.000 1.446 223 C HN 1.038 nan 8.230 nan 0.000 0.533 224 F N 1.780 121.853 119.950 0.205 0.000 2.087 224 F HA -0.218 4.306 4.527 -0.005 0.000 0.299 224 F C 1.964 177.880 175.800 0.193 0.000 1.100 224 F CA 2.450 60.572 58.000 0.204 0.000 1.226 224 F CB 0.023 39.132 39.000 0.183 0.000 0.983 224 F HN 0.473 nan 8.300 nan 0.000 0.479 225 D N -0.539 120.091 120.400 0.384 0.000 2.149 225 D HA -0.158 4.479 4.640 -0.004 0.000 0.198 225 D C 2.448 178.806 176.300 0.098 0.000 0.990 225 D CA 1.553 55.707 54.000 0.256 0.000 0.839 225 D CB -0.462 40.492 40.800 0.257 0.000 0.948 225 D HN 0.241 nan 8.370 nan 0.000 0.460 226 S N -0.536 115.243 115.700 0.132 0.000 2.428 226 S HA -0.097 4.370 4.470 -0.004 0.000 0.230 226 S C 2.025 176.590 174.600 -0.059 0.000 1.014 226 S CA 1.356 59.546 58.200 -0.017 0.000 0.957 226 S CB -0.156 63.037 63.200 -0.011 0.000 0.784 226 S HN 0.524 nan 8.310 nan 0.000 0.499 227 T N -0.468 114.134 114.554 0.080 0.000 3.088 227 T HA 0.125 4.472 4.350 -0.004 0.000 0.259 227 T C 0.606 175.240 174.700 -0.110 0.000 1.122 227 T CA 0.049 62.191 62.100 0.070 0.000 1.095 227 T CB -0.392 68.480 68.868 0.007 0.000 0.930 227 T HN 0.024 nan 8.240 nan 0.000 0.508 228 V N 4.106 123.908 119.914 -0.186 0.000 2.479 228 V HA 0.289 4.407 4.120 -0.004 0.000 0.281 228 V C 1.191 177.234 176.094 -0.085 0.000 1.031 228 V CA -0.198 62.015 62.300 -0.145 0.000 1.038 228 V CB 0.011 31.784 31.823 -0.084 0.000 0.981 228 V HN 0.722 nan 8.190 nan 0.000 0.478 229 T N 1.950 116.471 114.554 -0.056 0.000 2.862 229 T HA 0.326 4.673 4.350 -0.004 0.000 0.276 229 T C 0.994 175.678 174.700 -0.028 0.000 0.974 229 T CA -0.727 61.346 62.100 -0.044 0.000 0.966 229 T CB 1.312 70.162 68.868 -0.031 0.000 1.072 229 T HN 0.537 nan 8.240 nan 0.000 0.538 230 E N 0.745 120.930 120.200 -0.026 0.000 2.110 230 E HA -0.143 4.204 4.350 -0.004 0.000 0.193 230 E C 1.933 178.535 176.600 0.003 0.000 0.988 230 E CA 1.252 57.647 56.400 -0.008 0.000 0.804 230 E CB -0.672 29.023 29.700 -0.008 0.000 0.745 230 E HN 0.751 nan 8.360 nan 0.000 0.458 231 N N 1.061 119.759 118.700 -0.004 0.000 2.166 231 N HA -0.138 4.599 4.740 -0.004 0.000 0.186 231 N C 1.260 176.783 175.510 0.021 0.000 1.019 231 N CA 1.360 54.412 53.050 0.003 0.000 0.856 231 N CB 0.028 38.507 38.487 -0.013 0.000 0.993 231 N HN 0.008 nan 8.380 nan 0.000 0.426 232 D N -0.000 120.412 120.400 0.021 0.000 2.117 232 D HA -0.109 4.529 4.640 -0.004 0.000 0.197 232 D C 1.900 178.217 176.300 0.030 0.000 0.987 232 D CA 0.878 54.904 54.000 0.045 0.000 0.829 232 D CB -0.193 40.629 40.800 0.036 0.000 0.961 232 D HN 0.421 nan 8.370 nan 0.000 0.460 233 I N 0.504 121.091 120.570 0.028 0.000 2.353 233 I HA -0.166 4.002 4.170 -0.004 0.000 0.248 233 I C 2.442 178.579 176.117 0.034 0.000 1.119 233 I CA 0.790 62.114 61.300 0.042 0.000 1.417 233 I CB -0.036 38.006 38.000 0.070 0.000 1.078 233 I HN -0.126 nan 8.210 nan 0.000 0.421 234 R N -0.021 120.496 120.500 0.028 0.000 2.115 234 R HA -0.061 4.276 4.340 -0.004 0.000 0.226 234 R C 2.312 178.605 176.300 -0.012 0.000 1.100 234 R CA 0.850 56.962 56.100 0.020 0.000 0.980 234 R CB -0.269 30.043 30.300 0.020 0.000 0.875 234 R HN 0.200 nan 8.270 nan 0.000 0.445 235 V N 1.431 121.339 119.914 -0.010 0.000 2.358 235 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 235 V C 1.895 177.916 176.094 -0.122 0.000 1.047 235 V CA 1.812 64.095 62.300 -0.028 0.000 1.035 235 V CB -0.340 31.502 31.823 0.032 0.000 0.658 235 V HN 0.343 nan 8.190 nan 0.000 0.452 236 E N -0.379 119.725 120.200 -0.160 0.000 2.085 236 E HA -0.264 4.084 4.350 -0.004 0.000 0.194 236 E C 2.344 178.544 176.600 -0.667 0.000 0.994 236 E CA 1.327 57.484 56.400 -0.406 0.000 0.801 236 E CB -0.193 29.317 29.700 -0.317 0.000 0.743 236 E HN 0.529 nan 8.360 nan 0.000 0.453 237 E N 0.731 120.763 120.200 -0.280 0.000 2.110 237 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 237 E C 2.143 178.705 176.600 -0.064 0.000 0.988 237 E CA 1.474 57.834 56.400 -0.066 0.000 0.804 237 E CB 0.009 29.766 29.700 0.095 0.000 0.745 237 E HN 0.242 nan 8.360 nan 0.000 0.458 238 S N 0.082 115.730 115.700 -0.087 0.000 2.402 238 S HA -0.091 4.377 4.470 -0.004 0.000 0.229 238 S C 2.175 176.735 174.600 -0.067 0.000 1.021 238 S CA 0.807 58.979 58.200 -0.047 0.000 0.974 238 S CB -0.469 62.709 63.200 -0.036 0.000 0.800 238 S HN 0.268 nan 8.310 nan 0.000 0.484 239 I N 0.234 120.709 120.570 -0.158 0.000 2.233 239 I HA -0.120 4.047 4.170 -0.004 0.000 0.243 239 I C 2.370 178.464 176.117 -0.038 0.000 1.093 239 I CA 1.394 62.614 61.300 -0.134 0.000 1.380 239 I CB -0.491 37.384 38.000 -0.208 0.000 1.067 239 I HN 0.287 nan 8.210 nan 0.000 0.413 240 Y N 0.691 120.991 120.300 0.001 0.000 2.165 240 Y HA -0.291 4.256 4.550 -0.004 0.000 0.286 240 Y C 2.720 178.624 175.900 0.007 0.000 1.155 240 Y CA 0.412 58.515 58.100 0.005 0.000 1.164 240 Y CB -0.265 38.212 38.460 0.029 0.000 0.978 240 Y HN 0.213 nan 8.280 nan 0.000 0.513 241 Q N -0.766 119.129 119.800 0.159 0.000 2.364 241 Q HA -0.146 4.192 4.340 -0.004 0.000 0.207 241 Q C 2.238 178.271 176.000 0.055 0.000 0.970 241 Q CA 0.839 56.699 55.803 0.094 0.000 0.888 241 Q CB -0.622 28.156 28.738 0.067 0.000 0.951 241 Q HN 0.558 nan 8.270 nan 0.000 0.469 242 C N 0.135 119.460 119.300 0.041 0.000 2.448 242 C HA -0.019 4.439 4.460 -0.004 0.000 0.280 242 C C 1.571 176.575 174.990 0.022 0.000 1.398 242 C CA -0.713 58.317 59.018 0.020 0.000 1.774 242 C CB -0.706 27.035 27.740 0.003 0.000 1.888 242 C HN 0.403 nan 8.230 nan 0.000 0.519 243 C N 1.686 121.009 119.300 0.038 0.000 2.700 243 C HA 0.166 4.623 4.460 -0.004 0.000 0.397 243 C C 0.519 175.524 174.990 0.024 0.000 1.301 243 C CA -0.182 58.852 59.018 0.028 0.000 2.219 243 C CB -0.150 27.613 27.740 0.038 0.000 2.699 243 C HN 0.490 nan 8.230 nan 0.000 0.669 244 D N 1.739 122.147 120.400 0.014 0.000 2.393 244 D HA 0.456 5.093 4.640 -0.004 0.000 0.232 244 D C -0.527 175.784 176.300 0.017 0.000 1.192 244 D CA 0.247 54.255 54.000 0.013 0.000 0.882 244 D CB -0.030 40.773 40.800 0.006 0.000 1.038 244 D HN 0.382 nan 8.370 nan 0.000 0.499 245 L N 1.796 123.034 121.223 0.026 0.000 2.303 245 L HA 0.721 5.058 4.340 -0.004 0.000 0.266 245 L C 0.575 177.465 176.870 0.035 0.000 1.011 245 L CA -1.528 53.331 54.840 0.032 0.000 0.818 245 L CB 1.623 43.708 42.059 0.044 0.000 1.326 245 L HN 0.297 nan 8.230 nan 0.000 0.435 246 A N 1.135 123.981 122.820 0.043 0.000 2.407 246 A HA 0.400 4.717 4.320 -0.004 0.000 0.248 246 A C -1.857 175.761 177.584 0.057 0.000 1.082 246 A CA -1.032 51.034 52.037 0.048 0.000 0.785 246 A CB 0.025 19.059 19.000 0.058 0.000 1.020 246 A HN 0.606 nan 8.150 nan 0.000 0.489 247 P HA -0.181 nan 4.420 nan 0.000 0.216 247 P C 1.094 178.425 177.300 0.051 0.000 1.153 247 P CA 1.653 64.778 63.100 0.041 0.000 0.858 247 P CB 0.180 31.899 31.700 0.033 0.000 0.789 248 E N -0.771 119.483 120.200 0.090 0.000 2.106 248 E HA -0.135 4.212 4.350 -0.004 0.000 0.192 248 E C 2.079 178.769 176.600 0.149 0.000 0.984 248 E CA 1.052 57.528 56.400 0.126 0.000 0.806 248 E CB -0.464 29.401 29.700 0.276 0.000 0.750 248 E HN 0.143 nan 8.360 nan 0.000 0.458 249 A N 1.563 124.493 122.820 0.182 0.000 1.902 249 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 249 A C 2.047 179.684 177.584 0.088 0.000 1.181 249 A CA 1.214 53.359 52.037 0.180 0.000 0.623 249 A CB -0.367 18.714 19.000 0.134 0.000 0.818 249 A HN 0.095 nan 8.150 nan 0.000 0.443 250 R N -1.079 119.456 120.500 0.059 0.000 2.073 250 R HA -0.191 4.146 4.340 -0.004 0.000 0.234 250 R C 2.497 178.800 176.300 0.006 0.000 1.134 250 R CA 1.708 57.832 56.100 0.040 0.000 0.952 250 R CB -0.344 29.976 30.300 0.033 0.000 0.850 250 R HN 0.656 nan 8.270 nan 0.000 0.433 251 Q N 0.841 120.626 119.800 -0.025 0.000 2.084 251 Q HA -0.098 4.240 4.340 -0.004 0.000 0.202 251 Q C 1.933 177.849 176.000 -0.139 0.000 0.978 251 Q CA 2.045 57.800 55.803 -0.080 0.000 0.844 251 Q CB -0.217 28.459 28.738 -0.104 0.000 0.898 251 Q HN 0.347 nan 8.270 nan 0.000 0.426 252 A N -0.124 122.583 122.820 -0.189 0.000 1.969 252 A HA -0.076 4.241 4.320 -0.004 0.000 0.218 252 A C 2.087 179.602 177.584 -0.115 0.000 1.169 252 A CA 1.241 53.113 52.037 -0.275 0.000 0.635 252 A CB -0.588 18.141 19.000 -0.451 0.000 0.810 252 A HN 0.483 nan 8.150 nan 0.000 0.445 253 I N -0.568 119.992 120.570 -0.016 0.000 2.252 253 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 253 I C 2.522 178.664 176.117 0.042 0.000 1.102 253 I CA 1.689 63.020 61.300 0.053 0.000 1.385 253 I CB -0.187 37.875 38.000 0.104 0.000 1.064 253 I HN 0.370 nan 8.210 nan 0.000 0.414 254 K N 0.520 120.927 120.400 0.013 0.000 2.026 254 K HA -0.217 4.100 4.320 -0.004 0.000 0.208 254 K C 2.353 178.924 176.600 -0.049 0.000 1.048 254 K CA 1.904 58.192 56.287 0.002 0.000 0.929 254 K CB -0.124 32.371 32.500 -0.009 0.000 0.713 254 K HN 0.118 nan 8.250 nan 0.000 0.439 255 S N 0.640 116.281 115.700 -0.099 0.000 2.368 255 S HA -0.067 4.400 4.470 -0.004 0.000 0.225 255 S C 1.964 176.455 174.600 -0.181 0.000 1.030 255 S CA 0.966 59.085 58.200 -0.135 0.000 0.999 255 S CB -0.208 62.887 63.200 -0.176 0.000 0.844 255 S HN 0.357 nan 8.310 nan 0.000 0.459 256 L N 0.727 121.807 121.223 -0.239 0.000 2.131 256 L HA -0.081 4.257 4.340 -0.004 0.000 0.210 256 L C 2.704 179.225 176.870 -0.582 0.000 1.092 256 L CA 1.398 55.960 54.840 -0.463 0.000 0.759 256 L CB -0.770 40.950 42.059 -0.565 0.000 0.903 256 L HN 0.334 nan 8.230 nan 0.000 0.435 257 T N -1.174 113.233 114.554 -0.246 0.000 2.737 257 T HA -0.131 4.216 4.350 -0.004 0.000 0.265 257 T C 1.798 176.481 174.700 -0.028 0.000 1.038 257 T CA 1.030 63.125 62.100 -0.008 0.000 1.144 257 T CB -0.041 68.915 68.868 0.146 0.000 0.866 257 T HN 0.244 nan 8.240 nan 0.000 0.434 258 E N 1.222 121.391 120.200 -0.051 0.000 2.072 258 E HA -0.007 4.340 4.350 -0.004 0.000 0.191 258 E C 2.330 178.901 176.600 -0.048 0.000 0.985 258 E CA 0.977 57.356 56.400 -0.034 0.000 0.801 258 E CB -0.125 29.554 29.700 -0.035 0.000 0.750 258 E HN 0.456 nan 8.360 nan 0.000 0.452 259 R N -0.564 119.879 120.500 -0.095 0.000 2.254 259 R HA 0.111 4.449 4.340 -0.004 0.000 0.195 259 R C 1.758 177.998 176.300 -0.099 0.000 0.957 259 R CA 0.329 56.377 56.100 -0.086 0.000 1.024 259 R CB 0.316 30.558 30.300 -0.097 0.000 0.952 259 R HN 0.043 nan 8.270 nan 0.000 0.484 260 L N -2.423 118.706 121.223 -0.157 0.000 2.658 260 L HA 0.178 4.516 4.340 -0.004 0.000 0.201 260 L C 1.141 178.025 176.870 0.022 0.000 1.050 260 L CA 0.617 55.381 54.840 -0.126 0.000 0.893 260 L CB -0.143 41.775 42.059 -0.235 0.000 1.503 260 L HN -0.147 nan 8.230 nan 0.000 0.485 261 Y N 1.515 121.826 120.300 0.018 0.000 2.242 261 Y HA -0.030 4.517 4.550 -0.004 0.000 0.291 261 Y C 2.498 178.399 175.900 0.001 0.000 1.137 261 Y CA 1.392 59.509 58.100 0.029 0.000 1.181 261 Y CB -1.190 37.312 38.460 0.070 0.000 0.989 261 Y HN 0.362 nan 8.280 nan 0.000 0.527 262 I N -2.454 118.199 120.570 0.137 0.000 2.756 262 I HA 0.293 4.461 4.170 -0.004 0.000 0.262 262 I C 1.123 177.236 176.117 -0.006 0.000 1.225 262 I CA 1.061 62.397 61.300 0.060 0.000 1.472 262 I CB -0.488 37.538 38.000 0.043 0.000 1.094 262 I HN 0.138 nan 8.210 nan 0.000 0.454 263 G N -0.402 108.374 108.800 -0.040 0.000 2.362 263 G HA2 0.451 4.408 3.960 -0.004 0.000 0.288 263 G HA3 0.451 4.408 3.960 -0.004 0.000 0.288 263 G C -0.667 174.063 174.900 -0.284 0.000 1.305 263 G CA -0.302 44.694 45.100 -0.172 0.000 0.910 263 G HN 0.898 nan 8.290 nan 0.000 0.518 264 G N -1.138 107.234 108.800 -0.715 0.000 2.359 264 G HA2 0.667 4.625 3.960 -0.004 0.000 0.293 264 G HA3 0.667 4.625 3.960 -0.004 0.000 0.293 264 G C -3.408 170.865 174.900 -1.045 0.000 1.300 264 G CA 0.268 44.865 45.100 -0.838 0.000 0.888 264 G HN 0.981 nan 8.290 nan 0.000 0.541 265 P HA 0.417 nan 4.420 nan 0.000 0.271 265 P C -0.553 176.668 177.300 -0.132 0.000 1.216 265 P CA 0.010 63.010 63.100 -0.166 0.000 0.776 265 P CB 1.077 32.802 31.700 0.042 0.000 0.881 266 L N 2.836 124.023 121.223 -0.060 0.000 2.313 266 L HA 0.433 4.771 4.340 -0.004 0.000 0.283 266 L C 0.540 177.422 176.870 0.019 0.000 1.013 266 L CA -0.239 54.590 54.840 -0.018 0.000 0.816 266 L CB 1.631 43.715 42.059 0.042 0.000 1.236 266 L HN 0.286 nan 8.230 nan 0.000 0.419 267 T N 1.423 115.967 114.554 -0.017 0.000 2.829 267 T HA 0.349 4.697 4.350 -0.004 0.000 0.280 267 T C -0.173 174.514 174.700 -0.021 0.000 0.999 267 T CA -0.841 61.252 62.100 -0.011 0.000 0.983 267 T CB 1.459 70.306 68.868 -0.034 0.000 0.968 267 T HN 0.639 nan 8.240 nan 0.000 0.446 268 N N 0.582 119.285 118.700 0.006 0.000 2.364 268 N HA 0.144 4.882 4.740 -0.004 0.000 0.264 268 N C 1.360 176.865 175.510 -0.009 0.000 1.263 268 N CA -0.453 52.600 53.050 0.005 0.000 0.959 268 N CB 0.116 38.617 38.487 0.022 0.000 1.204 268 N HN 0.447 nan 8.380 nan 0.000 0.550 269 S N -1.637 114.066 115.700 0.005 0.000 2.500 269 S HA -0.061 4.406 4.470 -0.004 0.000 0.239 269 S C 0.869 175.470 174.600 0.002 0.000 0.989 269 S CA 0.487 58.693 58.200 0.009 0.000 0.951 269 S CB -0.370 62.848 63.200 0.030 0.000 0.759 269 S HN 0.552 nan 8.310 nan 0.000 0.523 270 K N 0.455 120.857 120.400 0.003 0.000 2.374 270 K HA 0.261 4.578 4.320 -0.004 0.000 0.196 270 K C 1.386 177.983 176.600 -0.004 0.000 1.023 270 K CA 0.588 56.876 56.287 0.001 0.000 1.103 270 K CB 0.188 32.692 32.500 0.007 0.000 0.848 270 K HN 0.560 nan 8.250 nan 0.000 0.528 271 G N 1.994 110.789 108.800 -0.008 0.000 2.175 271 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.244 271 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.244 271 G C -0.143 174.758 174.900 0.002 0.000 0.982 271 G CA -0.052 45.041 45.100 -0.011 0.000 0.641 271 G HN 0.396 nan 8.290 nan 0.000 0.527 272 Q N 0.304 120.111 119.800 0.012 0.000 2.259 272 Q HA 0.444 4.781 4.340 -0.004 0.000 0.246 272 Q C 0.080 176.102 176.000 0.037 0.000 0.920 272 Q CA -0.765 55.053 55.803 0.024 0.000 0.895 272 Q CB 0.863 29.618 28.738 0.027 0.000 1.220 272 Q HN 0.180 nan 8.270 nan 0.000 0.439 273 N N 1.057 119.786 118.700 0.047 0.000 2.431 273 N HA 0.006 4.743 4.740 -0.004 0.000 0.265 273 N C -0.462 175.107 175.510 0.097 0.000 1.184 273 N CA -0.023 53.066 53.050 0.066 0.000 0.943 273 N CB 0.697 39.224 38.487 0.066 0.000 1.080 273 N HN 0.644 nan 8.380 nan 0.000 0.477 274 C N 2.155 121.533 119.300 0.129 0.000 2.674 274 C HA 0.487 4.945 4.460 -0.004 0.000 0.276 274 C C 1.258 176.439 174.990 0.318 0.000 1.300 274 C CA 0.550 59.700 59.018 0.221 0.000 1.732 274 C CB -0.929 26.965 27.740 0.257 0.000 2.076 274 C HN 0.882 nan 8.230 nan 0.000 0.548 275 G N -1.384 107.525 108.800 0.183 0.000 2.368 275 G HA2 0.324 4.281 3.960 -0.004 0.000 0.269 275 G HA3 0.324 4.281 3.960 -0.004 0.000 0.269 275 G C -2.234 172.696 174.900 0.051 0.000 1.291 275 G CA -0.418 44.737 45.100 0.091 0.000 0.903 275 G HN 0.000 nan 8.290 nan 0.000 0.483 276 Y N 0.662 120.836 120.300 -0.210 0.000 2.457 276 Y HA 0.754 5.301 4.550 -0.004 0.000 0.343 276 Y C 0.087 175.839 175.900 -0.247 0.000 0.994 276 Y CA -0.847 57.149 58.100 -0.173 0.000 1.031 276 Y CB 1.965 40.342 38.460 -0.138 0.000 1.246 276 Y HN 0.707 nan 8.280 nan 0.000 0.449 277 R N 4.647 124.850 120.500 -0.496 0.000 2.474 277 R HA 0.572 4.909 4.340 -0.004 0.000 0.295 277 R C -0.647 175.408 176.300 -0.408 0.000 0.980 277 R CA -0.567 55.233 56.100 -0.499 0.000 0.934 277 R CB 0.936 31.016 30.300 -0.367 0.000 1.101 277 R HN 0.922 nan 8.270 nan 0.000 0.469 278 R N 2.978 123.233 120.500 -0.408 0.000 2.668 278 R HA 0.211 4.549 4.340 -0.004 0.000 0.435 278 R C -0.621 175.522 176.300 -0.262 0.000 1.059 278 R CA -0.302 55.662 56.100 -0.226 0.000 1.073 278 R CB 0.500 30.719 30.300 -0.136 0.000 1.401 278 R HN 0.794 nan 8.270 nan 0.000 0.590 279 C N -1.840 117.258 119.300 -0.337 0.000 3.321 279 C HA 0.622 5.079 4.460 -0.004 0.000 0.363 279 C C -0.252 174.657 174.990 -0.134 0.000 1.705 279 C CA -1.469 57.401 59.018 -0.246 0.000 1.298 279 C CB 1.190 28.724 27.740 -0.342 0.000 2.086 279 C HN 0.335 nan 8.230 nan 0.000 0.438 280 R N 1.168 121.640 120.500 -0.047 0.000 2.522 280 R HA 0.507 4.845 4.340 -0.004 0.000 0.284 280 R C 0.018 176.360 176.300 0.069 0.000 1.032 280 R CA 0.910 57.034 56.100 0.039 0.000 1.049 280 R CB 0.003 30.368 30.300 0.108 0.000 0.956 280 R HN 1.171 nan 8.270 nan 0.000 0.422 281 A N 3.292 126.165 122.820 0.089 0.000 2.331 281 A HA 0.255 4.573 4.320 -0.004 0.000 0.283 281 A C 1.035 178.707 177.584 0.147 0.000 1.142 281 A CA 0.033 52.146 52.037 0.127 0.000 0.812 281 A CB 0.700 19.781 19.000 0.135 0.000 1.074 281 A HN 1.026 nan 8.150 nan 0.000 0.497 282 S N 2.041 117.845 115.700 0.174 0.000 2.453 282 S HA 0.007 4.475 4.470 -0.004 0.000 0.231 282 S C 1.247 175.937 174.600 0.150 0.000 1.005 282 S CA 1.086 59.385 58.200 0.164 0.000 0.949 282 S CB -0.152 63.153 63.200 0.175 0.000 0.774 282 S HN 1.240 nan 8.310 nan 0.000 0.510 283 G N 1.838 110.752 108.800 0.190 0.000 3.609 283 G HA2 0.476 4.433 3.960 -0.004 0.000 0.280 283 G HA3 0.476 4.433 3.960 -0.004 0.000 0.280 283 G C 0.156 175.167 174.900 0.186 0.000 1.155 283 G CA 0.094 45.310 45.100 0.194 0.000 0.876 283 G HN 0.606 nan 8.290 nan 0.000 0.535 284 V N -2.596 117.406 119.914 0.147 0.000 2.966 284 V HA 0.549 4.666 4.120 -0.004 0.000 0.317 284 V C 1.543 177.677 176.094 0.067 0.000 1.070 284 V CA -0.931 61.462 62.300 0.155 0.000 1.008 284 V CB 1.701 33.648 31.823 0.207 0.000 1.070 284 V HN 0.030 nan 8.190 nan 0.000 0.457 285 L N 2.484 123.756 121.223 0.083 0.000 2.131 285 L HA -0.062 4.276 4.340 -0.004 0.000 0.210 285 L C 2.335 179.168 176.870 -0.062 0.000 1.092 285 L CA 2.912 57.769 54.840 0.028 0.000 0.759 285 L CB -0.678 41.426 42.059 0.074 0.000 0.903 285 L HN 1.085 nan 8.230 nan 0.000 0.435 286 T N -5.795 108.656 114.554 -0.171 0.000 3.194 286 T HA 0.000 4.348 4.350 -0.004 0.000 0.251 286 T C 1.537 176.173 174.700 -0.107 0.000 1.132 286 T CA 0.731 62.710 62.100 -0.201 0.000 1.028 286 T CB -0.695 67.924 68.868 -0.416 0.000 0.976 286 T HN 0.272 nan 8.240 nan 0.000 0.535 287 T N 1.797 116.313 114.554 -0.063 0.000 2.708 287 T HA -0.131 4.216 4.350 -0.004 0.000 0.266 287 T C 2.210 176.939 174.700 0.050 0.000 1.037 287 T CA 1.649 63.758 62.100 0.015 0.000 1.146 287 T CB -0.581 68.318 68.868 0.050 0.000 0.865 287 T HN 0.531 nan 8.240 nan 0.000 0.435 288 S N -0.121 115.586 115.700 0.011 0.000 2.343 288 S HA -0.158 4.310 4.470 -0.004 0.000 0.219 288 S C 2.467 177.130 174.600 0.103 0.000 1.033 288 S CA 1.450 59.663 58.200 0.022 0.000 1.014 288 S CB -0.968 62.136 63.200 -0.160 0.000 0.915 288 S HN 0.675 nan 8.310 nan 0.000 0.435 289 C N 1.378 120.715 119.300 0.061 0.000 2.413 289 C HA 0.060 4.517 4.460 -0.004 0.000 0.276 289 C C 2.824 177.900 174.990 0.143 0.000 1.236 289 C CA 1.219 60.303 59.018 0.110 0.000 1.735 289 C CB -1.839 25.930 27.740 0.049 0.000 2.031 289 C HN 0.711 nan 8.230 nan 0.000 0.474 290 G N 0.515 109.395 108.800 0.133 0.000 2.446 290 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.217 290 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.217 290 G C 1.508 176.515 174.900 0.178 0.000 1.168 290 G CA 1.169 46.351 45.100 0.136 0.000 0.771 290 G HN 0.600 nan 8.290 nan 0.000 0.551 291 N N 0.346 119.164 118.700 0.197 0.000 2.166 291 N HA -0.074 4.664 4.740 -0.004 0.000 0.186 291 N C 2.396 177.985 175.510 0.132 0.000 1.019 291 N CA 1.585 54.773 53.050 0.229 0.000 0.856 291 N CB -0.714 37.831 38.487 0.097 0.000 0.993 291 N HN 0.253 nan 8.380 nan 0.000 0.426 292 T N 1.501 116.151 114.554 0.159 0.000 2.746 292 T HA 0.004 4.351 4.350 -0.004 0.000 0.267 292 T C 2.111 176.923 174.700 0.187 0.000 1.039 292 T CA 0.664 62.873 62.100 0.181 0.000 1.142 292 T CB -0.239 68.817 68.868 0.314 0.000 0.866 292 T HN 0.129 nan 8.240 nan 0.000 0.444 293 L N 0.607 121.921 121.223 0.153 0.000 2.046 293 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 293 L C 2.942 179.921 176.870 0.183 0.000 1.077 293 L CA 1.211 56.124 54.840 0.120 0.000 0.747 293 L CB -0.963 41.119 42.059 0.038 0.000 0.896 293 L HN 0.271 nan 8.230 nan 0.000 0.432 294 T N -1.387 113.292 114.554 0.208 0.000 2.777 294 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 294 T C 2.015 176.918 174.700 0.339 0.000 1.040 294 T CA 1.428 63.682 62.100 0.257 0.000 1.141 294 T CB -0.438 68.617 68.868 0.310 0.000 0.868 294 T HN 0.455 nan 8.240 nan 0.000 0.444 295 C N 0.667 120.204 119.300 0.394 0.000 2.432 295 C HA -0.084 4.373 4.460 -0.004 0.000 0.277 295 C C 2.396 177.537 174.990 0.251 0.000 1.249 295 C CA 0.512 59.737 59.018 0.346 0.000 1.725 295 C CB -1.410 26.401 27.740 0.119 0.000 2.028 295 C HN 0.655 nan 8.230 nan 0.000 0.477 296 Y N 1.062 121.427 120.300 0.108 0.000 2.181 296 Y HA -0.127 4.421 4.550 -0.004 0.000 0.288 296 Y C 2.147 178.071 175.900 0.040 0.000 1.146 296 Y CA 2.103 60.246 58.100 0.073 0.000 1.164 296 Y CB -0.513 37.978 38.460 0.051 0.000 0.982 296 Y HN 0.355 nan 8.280 nan 0.000 0.515 297 L N 0.964 122.247 121.223 0.100 0.000 2.027 297 L HA -0.146 4.192 4.340 -0.004 0.000 0.206 297 L C 2.084 178.863 176.870 -0.152 0.000 1.074 297 L CA 1.939 56.717 54.840 -0.104 0.000 0.745 297 L CB -0.939 41.038 42.059 -0.137 0.000 0.898 297 L HN 0.120 nan 8.230 nan 0.000 0.433 298 K N -0.376 120.026 120.400 0.003 0.000 2.057 298 K HA -0.058 4.260 4.320 -0.004 0.000 0.207 298 K C 2.068 178.709 176.600 0.069 0.000 1.049 298 K CA 1.353 57.682 56.287 0.071 0.000 0.931 298 K CB -0.384 32.243 32.500 0.213 0.000 0.714 298 K HN 0.495 nan 8.250 nan 0.000 0.440 299 A N 0.790 123.633 122.820 0.039 0.000 1.968 299 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 299 A C 2.166 179.779 177.584 0.049 0.000 1.169 299 A CA 1.482 53.565 52.037 0.078 0.000 0.638 299 A CB -0.364 18.748 19.000 0.186 0.000 0.812 299 A HN 0.136 nan 8.150 nan 0.000 0.446 300 S N -0.093 115.511 115.700 -0.160 0.000 2.368 300 S HA -0.048 4.420 4.470 -0.004 0.000 0.225 300 S C 2.309 176.863 174.600 -0.077 0.000 1.030 300 S CA 1.202 59.272 58.200 -0.216 0.000 0.999 300 S CB -0.394 62.518 63.200 -0.480 0.000 0.844 300 S HN 0.779 nan 8.310 nan 0.000 0.459 301 A N 1.415 124.207 122.820 -0.047 0.000 1.898 301 A HA 0.164 4.482 4.320 -0.004 0.000 0.216 301 A C 2.325 179.982 177.584 0.122 0.000 1.181 301 A CA 1.612 53.687 52.037 0.063 0.000 0.620 301 A CB -1.005 18.024 19.000 0.049 0.000 0.819 301 A HN 0.509 nan 8.150 nan 0.000 0.442 302 A N -1.183 121.716 122.820 0.132 0.000 1.969 302 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 302 A C 2.221 179.858 177.584 0.089 0.000 1.169 302 A CA 1.558 53.536 52.037 -0.098 0.000 0.635 302 A CB -1.161 17.388 19.000 -0.751 0.000 0.810 302 A HN 0.585 nan 8.150 nan 0.000 0.445 303 C N -1.003 118.439 119.300 0.237 0.000 2.440 303 C HA -0.044 4.414 4.460 -0.004 0.000 0.278 303 C C 2.869 177.887 174.990 0.047 0.000 1.295 303 C CA 0.991 60.162 59.018 0.255 0.000 1.738 303 C CB -1.243 26.594 27.740 0.162 0.000 1.987 303 C HN 0.606 nan 8.230 nan 0.000 0.492 304 R N 0.935 121.378 120.500 -0.096 0.000 2.073 304 R HA -0.041 4.297 4.340 -0.004 0.000 0.229 304 R C 2.433 178.460 176.300 -0.456 0.000 1.120 304 R CA 1.466 57.383 56.100 -0.305 0.000 0.967 304 R CB -0.498 29.526 30.300 -0.461 0.000 0.862 304 R HN 0.503 nan 8.270 nan 0.000 0.436 305 A N 1.224 123.782 122.820 -0.435 0.000 1.933 305 A HA -0.093 4.224 4.320 -0.004 0.000 0.218 305 A C 2.172 179.730 177.584 -0.044 0.000 1.175 305 A CA 1.748 53.675 52.037 -0.183 0.000 0.628 305 A CB -0.422 18.569 19.000 -0.015 0.000 0.814 305 A HN 0.391 nan 8.150 nan 0.000 0.444 306 A N -1.336 121.483 122.820 -0.001 0.000 2.251 306 A HA 0.292 4.609 4.320 -0.004 0.000 0.209 306 A C 0.971 178.575 177.584 0.033 0.000 1.187 306 A CA 0.710 52.777 52.037 0.050 0.000 0.823 306 A CB -0.432 18.659 19.000 0.150 0.000 0.846 306 A HN 0.498 nan 8.150 nan 0.000 0.486 307 K N -0.757 119.645 120.400 0.003 0.000 3.035 307 K HA -0.165 4.152 4.320 -0.004 0.000 0.262 307 K C -0.610 176.002 176.600 0.019 0.000 1.024 307 K CA 0.428 56.718 56.287 0.005 0.000 0.748 307 K CB -1.967 30.542 32.500 0.014 0.000 1.247 307 K HN 0.549 nan 8.250 nan 0.000 0.482 308 L N 1.049 122.294 121.223 0.035 0.000 2.456 308 L HA 0.057 4.394 4.340 -0.004 0.000 0.272 308 L C 1.013 177.895 176.870 0.019 0.000 1.189 308 L CA 0.159 55.023 54.840 0.039 0.000 0.846 308 L CB 0.591 42.693 42.059 0.070 0.000 1.111 308 L HN 0.277 nan 8.230 nan 0.000 0.475 309 Q N 2.629 122.434 119.800 0.009 0.000 2.256 309 Q HA 0.056 4.394 4.340 -0.004 0.000 0.254 309 Q C -0.360 175.631 176.000 -0.015 0.000 0.916 309 Q CA -0.577 55.224 55.803 -0.003 0.000 0.932 309 Q CB 0.938 29.671 28.738 -0.008 0.000 1.207 309 Q HN 0.576 nan 8.270 nan 0.000 0.426 310 D N 2.162 122.554 120.400 -0.013 0.000 2.735 310 D HA -0.189 4.448 4.640 -0.004 0.000 0.235 310 D C -1.307 174.976 176.300 -0.027 0.000 1.175 310 D CA 0.328 54.316 54.000 -0.020 0.000 0.683 310 D CB -1.107 39.673 40.800 -0.033 0.000 1.008 310 D HN 0.504 nan 8.370 nan 0.000 0.416 311 C N 0.709 120.001 119.300 -0.015 0.000 2.605 311 C HA 0.637 5.095 4.460 -0.004 0.000 0.404 311 C C 1.148 176.132 174.990 -0.010 0.000 1.284 311 C CA -0.117 58.888 59.018 -0.022 0.000 2.199 311 C CB 0.861 28.596 27.740 -0.009 0.000 2.647 311 C HN 0.557 nan 8.230 nan 0.000 0.604 315 V N 3.889 123.819 119.914 0.027 0.000 2.588 315 V HA 0.645 4.762 4.120 -0.004 0.000 0.304 315 V C -0.665 175.294 176.094 -0.225 0.000 1.042 315 V CA -0.568 61.719 62.300 -0.021 0.000 0.877 315 V CB 2.136 34.026 31.823 0.112 0.000 0.996 315 V HN 0.794 nan 8.190 nan 0.000 0.425 316 N N 3.553 122.078 118.700 -0.291 0.000 2.664 316 N HA 0.612 5.350 4.740 -0.004 0.000 0.257 316 N C 0.565 175.970 175.510 -0.174 0.000 1.108 316 N CA 0.560 53.230 53.050 -0.633 0.000 0.822 316 N CB 1.724 39.805 38.487 -0.677 0.000 1.199 316 N HN 1.070 nan 8.380 nan 0.000 0.529 317 G N 2.271 111.108 108.800 0.062 0.000 2.629 317 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.313 317 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.313 317 G C 0.580 175.350 174.900 -0.216 0.000 1.217 317 G CA 0.722 45.862 45.100 0.066 0.000 0.994 317 G HN 0.617 nan 8.290 nan 0.000 0.549 318 D N 1.544 121.732 120.400 -0.354 0.000 2.349 318 D HA 0.118 4.755 4.640 -0.004 0.000 0.224 318 D C 0.206 176.378 176.300 -0.213 0.000 1.029 318 D CA 0.822 54.428 54.000 -0.657 0.000 0.879 318 D CB -0.129 40.301 40.800 -0.617 0.000 0.906 318 D HN 0.371 nan 8.370 nan 0.000 0.528 319 D N 0.491 120.831 120.400 -0.101 0.000 2.277 319 D HA 0.430 5.068 4.640 -0.004 0.000 0.249 319 D C -0.852 175.445 176.300 -0.005 0.000 1.134 319 D CA -0.389 53.598 54.000 -0.021 0.000 0.863 319 D CB 1.459 42.245 40.800 -0.023 0.000 1.143 319 D HN 0.065 nan 8.370 nan 0.000 0.458 320 L N 3.405 124.664 121.223 0.061 0.000 2.410 320 L HA 0.639 4.977 4.340 -0.004 0.000 0.270 320 L C -1.756 175.119 176.870 0.008 0.000 0.983 320 L CA -0.643 54.237 54.840 0.066 0.000 0.822 320 L CB 1.986 44.147 42.059 0.170 0.000 1.285 320 L HN 0.205 nan 8.230 nan 0.000 0.409 321 V N 5.172 125.044 119.914 -0.070 0.000 2.656 321 V HA 0.693 4.810 4.120 -0.004 0.000 0.307 321 V C -0.831 175.089 176.094 -0.291 0.000 1.051 321 V CA -0.615 61.576 62.300 -0.181 0.000 0.893 321 V CB 2.194 33.948 31.823 -0.115 0.000 0.999 321 V HN 0.557 nan 8.190 nan 0.000 0.426 322 V N 5.997 125.549 119.914 -0.602 0.000 2.588 322 V HA 0.580 4.698 4.120 -0.004 0.000 0.304 322 V C -0.515 175.309 176.094 -0.450 0.000 1.042 322 V CA -0.436 61.493 62.300 -0.620 0.000 0.877 322 V CB 1.962 33.117 31.823 -1.112 0.000 0.996 322 V HN 0.691 nan 8.190 nan 0.000 0.425 323 I N 4.914 125.352 120.570 -0.219 0.000 2.465 323 I HA 0.719 4.886 4.170 -0.004 0.000 0.291 323 I C -0.047 176.001 176.117 -0.115 0.000 1.014 323 I CA -0.313 60.924 61.300 -0.105 0.000 1.093 323 I CB 1.774 39.757 38.000 -0.029 0.000 1.267 323 I HN 0.914 nan 8.210 nan 0.000 0.431 324 C N 2.538 121.773 119.300 -0.109 0.000 3.335 324 C HA 0.576 5.034 4.460 -0.004 0.000 0.356 324 C C -0.695 174.221 174.990 -0.124 0.000 1.570 324 C CA -0.864 58.099 59.018 -0.092 0.000 1.271 324 C CB 1.859 29.580 27.740 -0.032 0.000 1.873 324 C HN 0.619 nan 8.230 nan 0.000 0.439 325 E N 1.850 121.997 120.200 -0.087 0.000 2.194 325 E HA 0.317 4.664 4.350 -0.004 0.000 0.284 325 E C -0.020 176.555 176.600 -0.043 0.000 1.035 325 E CA 0.477 56.824 56.400 -0.089 0.000 0.836 325 E CB 1.766 31.426 29.700 -0.066 0.000 1.070 325 E HN 0.722 nan 8.360 nan 0.000 0.401 326 S N 1.995 117.679 115.700 -0.028 0.000 2.562 326 S HA 0.230 4.698 4.470 -0.004 0.000 0.281 326 S C 0.620 175.233 174.600 0.023 0.000 1.333 326 S CA 0.159 58.390 58.200 0.051 0.000 1.052 326 S CB 0.642 63.929 63.200 0.144 0.000 0.884 326 S HN 0.524 nan 8.310 nan 0.000 0.506 327 A N 3.470 126.312 122.820 0.036 0.000 2.430 327 A HA 0.648 4.965 4.320 -0.004 0.000 0.243 327 A C 0.925 178.516 177.584 0.011 0.000 1.254 327 A CA 0.281 52.327 52.037 0.015 0.000 0.914 327 A CB -0.817 18.193 19.000 0.015 0.000 0.998 327 A HN 1.855 nan 8.150 nan 0.000 0.515 328 G N -1.990 106.821 108.800 0.018 0.000 2.484 328 G HA2 0.057 4.015 3.960 -0.004 0.000 0.685 328 G HA3 0.057 4.015 3.960 -0.004 0.000 0.685 328 G C 0.332 175.243 174.900 0.018 0.000 1.294 328 G CA -0.196 44.898 45.100 -0.009 0.000 0.879 328 G HN 0.301 nan 8.290 nan 0.000 0.646 329 T N 0.779 115.317 114.554 -0.027 0.000 2.580 329 T HA -0.184 4.164 4.350 -0.004 0.000 0.265 329 T C 2.370 177.101 174.700 0.051 0.000 1.063 329 T CA 2.170 64.277 62.100 0.012 0.000 1.170 329 T CB -0.226 68.615 68.868 -0.045 0.000 0.863 329 T HN 0.535 nan 8.240 nan 0.000 0.418 330 Q N 0.595 120.408 119.800 0.020 0.000 2.230 330 Q HA -0.006 4.332 4.340 -0.004 0.000 0.202 330 Q C 2.286 178.298 176.000 0.020 0.000 0.963 330 Q CA 1.053 56.868 55.803 0.020 0.000 0.866 330 Q CB -0.290 28.453 28.738 0.008 0.000 0.931 330 Q HN 0.602 nan 8.270 nan 0.000 0.452 331 E N 0.806 121.019 120.200 0.021 0.000 2.047 331 E HA -0.146 4.201 4.350 -0.004 0.000 0.191 331 E C 1.614 178.228 176.600 0.024 0.000 0.987 331 E CA 1.200 57.611 56.400 0.018 0.000 0.799 331 E CB -0.059 29.650 29.700 0.016 0.000 0.752 331 E HN 0.270 nan 8.360 nan 0.000 0.449 332 D N 0.221 120.650 120.400 0.048 0.000 2.097 332 D HA -0.145 4.492 4.640 -0.004 0.000 0.195 332 D C 1.875 178.175 176.300 0.002 0.000 0.989 332 D CA 1.521 55.549 54.000 0.046 0.000 0.827 332 D CB -0.420 40.461 40.800 0.136 0.000 0.966 332 D HN 0.204 nan 8.370 nan 0.000 0.456 333 A N 1.036 123.869 122.820 0.022 0.000 1.908 333 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 333 A C 2.317 179.888 177.584 -0.021 0.000 1.181 333 A CA 2.418 54.452 52.037 -0.006 0.000 0.627 333 A CB -0.739 18.271 19.000 0.016 0.000 0.818 333 A HN 0.249 nan 8.150 nan 0.000 0.445 334 A N 0.268 123.083 122.820 -0.007 0.000 1.898 334 A HA -0.076 4.241 4.320 -0.004 0.000 0.216 334 A C 2.522 180.099 177.584 -0.011 0.000 1.181 334 A CA 2.325 54.357 52.037 -0.007 0.000 0.620 334 A CB -1.010 17.991 19.000 0.001 0.000 0.819 334 A HN 1.018 nan 8.150 nan 0.000 0.442 335 S N -0.473 115.219 115.700 -0.013 0.000 2.399 335 S HA -0.121 4.346 4.470 -0.004 0.000 0.231 335 S C 1.794 176.377 174.600 -0.028 0.000 1.022 335 S CA 1.423 59.618 58.200 -0.008 0.000 0.983 335 S CB -0.509 62.690 63.200 -0.002 0.000 0.803 335 S HN 0.331 nan 8.310 nan 0.000 0.480 336 L N 1.945 123.102 121.223 -0.111 0.000 2.093 336 L HA 0.174 4.511 4.340 -0.004 0.000 0.208 336 L C 2.585 179.426 176.870 -0.049 0.000 1.085 336 L CA 1.390 56.096 54.840 -0.224 0.000 0.755 336 L CB -0.811 41.013 42.059 -0.392 0.000 0.904 336 L HN 0.236 nan 8.230 nan 0.000 0.435 337 R N -1.490 118.993 120.500 -0.028 0.000 2.096 337 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 337 R C 2.104 178.415 176.300 0.017 0.000 1.127 337 R CA 1.447 57.549 56.100 0.004 0.000 0.968 337 R CB -0.513 29.784 30.300 -0.006 0.000 0.861 337 R HN 0.273 nan 8.270 nan 0.000 0.440 338 V N 0.800 120.724 119.914 0.017 0.000 2.427 338 V HA -0.238 3.880 4.120 -0.004 0.000 0.248 338 V C 1.923 178.021 176.094 0.006 0.000 1.051 338 V CA 1.645 63.948 62.300 0.005 0.000 1.048 338 V CB -0.564 31.266 31.823 0.012 0.000 0.666 338 V HN 0.219 nan 8.190 nan 0.000 0.456 339 F N 1.545 121.437 119.950 -0.098 0.000 2.095 339 F HA -0.243 4.281 4.527 -0.004 0.000 0.298 339 F C 2.428 178.155 175.800 -0.122 0.000 1.104 339 F CA 2.379 60.315 58.000 -0.106 0.000 1.232 339 F CB -0.534 38.394 39.000 -0.120 0.000 0.987 339 F HN 0.109 nan 8.300 nan 0.000 0.475 340 T N 0.766 115.376 114.554 0.093 0.000 2.788 340 T HA -0.226 4.122 4.350 -0.004 0.000 0.268 340 T C 1.740 176.396 174.700 -0.074 0.000 1.044 340 T CA 1.592 63.740 62.100 0.081 0.000 1.139 340 T CB -0.509 68.495 68.868 0.228 0.000 0.867 340 T HN 0.644 nan 8.240 nan 0.000 0.454 341 E N 1.636 121.781 120.200 -0.091 0.000 2.106 341 E HA 0.078 4.425 4.350 -0.004 0.000 0.192 341 E C 1.347 177.791 176.600 -0.261 0.000 0.984 341 E CA 0.710 57.033 56.400 -0.129 0.000 0.806 341 E CB -0.228 29.418 29.700 -0.091 0.000 0.750 341 E HN 0.472 nan 8.360 nan 0.000 0.458 345 R N 0.658 121.021 120.500 -0.228 0.000 2.096 345 R HA -0.016 4.322 4.340 -0.004 0.000 0.235 345 R C 1.327 177.595 176.300 -0.053 0.000 1.127 345 R CA 1.493 57.481 56.100 -0.187 0.000 0.968 345 R CB -0.274 29.850 30.300 -0.294 0.000 0.861 345 R HN 0.397 nan 8.270 nan 0.000 0.440 346 Y N -0.037 120.213 120.300 -0.084 0.000 2.578 346 Y HA 0.100 4.647 4.550 -0.004 0.000 0.297 346 Y C 0.841 176.702 175.900 -0.064 0.000 1.176 346 Y CA -0.262 57.781 58.100 -0.094 0.000 1.315 346 Y CB -0.239 38.191 38.460 -0.050 0.000 1.031 346 Y HN -0.043 nan 8.280 nan 0.000 0.524 347 S N -0.221 115.528 115.700 0.082 0.000 3.978 347 S HA -0.052 4.415 4.470 -0.004 0.000 0.402 347 S C -0.092 174.535 174.600 0.045 0.000 0.927 347 S CA 0.438 58.669 58.200 0.052 0.000 1.197 347 S CB -1.436 61.787 63.200 0.039 0.000 0.855 347 S HN 0.748 nan 8.310 nan 0.000 0.524 348 A N 2.082 124.948 122.820 0.077 0.000 3.474 348 A HA 0.554 4.871 4.320 -0.004 0.000 0.251 348 A C -2.306 175.416 177.584 0.231 0.000 1.062 348 A CA -0.591 51.532 52.037 0.143 0.000 0.945 348 A CB 0.814 19.941 19.000 0.211 0.000 1.296 348 A HN 0.446 nan 8.150 nan 0.000 0.592 349 P HA 0.251 nan 4.420 nan 0.000 0.269 349 P C -2.868 174.499 177.300 0.111 0.000 1.209 349 P CA -0.798 62.361 63.100 0.098 0.000 0.776 349 P CB 0.606 32.285 31.700 -0.034 0.000 0.876 350 P HA 0.075 nan 4.420 nan 0.000 0.278 350 P C 0.796 178.026 177.300 -0.117 0.000 1.238 350 P CA 0.048 63.048 63.100 -0.167 0.000 0.794 350 P CB 0.949 32.515 31.700 -0.223 0.000 0.955 351 G N 2.353 111.073 108.800 -0.134 0.000 2.456 351 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.213 351 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.213 351 G C -0.082 174.770 174.900 -0.080 0.000 1.215 351 G CA 0.358 45.414 45.100 -0.074 0.000 0.805 351 G HN 0.473 nan 8.290 nan 0.000 0.537 352 D N 0.950 121.289 120.400 -0.100 0.000 2.278 352 D HA 0.428 5.065 4.640 -0.004 0.000 0.245 352 D C -2.602 173.641 176.300 -0.095 0.000 1.052 352 D CA -1.387 52.568 54.000 -0.076 0.000 0.834 352 D CB 1.745 42.510 40.800 -0.058 0.000 1.194 352 D HN -0.029 nan 8.370 nan 0.000 0.481 353 P HA 0.126 nan 4.420 nan 0.000 0.267 353 P C -2.278 175.005 177.300 -0.028 0.000 1.205 353 P CA -0.773 62.305 63.100 -0.037 0.000 0.765 353 P CB -0.070 31.619 31.700 -0.017 0.000 0.828 354 P HA 0.068 nan 4.420 nan 0.000 0.272 354 P C -0.862 176.418 177.300 -0.033 0.000 1.223 354 P CA 0.121 63.238 63.100 0.028 0.000 0.784 354 P CB 0.734 32.507 31.700 0.121 0.000 0.923 355 Q N 1.298 121.092 119.800 -0.010 0.000 2.347 355 Q HA 0.448 4.786 4.340 -0.004 0.000 0.271 355 Q C -2.520 173.462 176.000 -0.031 0.000 1.064 355 Q CA -2.120 53.665 55.803 -0.030 0.000 0.800 355 Q CB 1.659 30.395 28.738 -0.003 0.000 1.304 355 Q HN 0.329 nan 8.270 nan 0.000 0.438 356 P HA 0.142 nan 4.420 nan 0.000 0.271 356 P C -0.577 176.590 177.300 -0.221 0.000 1.216 356 P CA 0.023 63.034 63.100 -0.148 0.000 0.776 356 P CB 0.844 32.453 31.700 -0.152 0.000 0.881 357 E N 1.786 121.807 120.200 -0.299 0.000 2.266 357 E HA 0.215 4.562 4.350 -0.004 0.000 0.268 357 E C -0.605 175.797 176.600 -0.329 0.000 0.879 357 E CA -0.368 55.899 56.400 -0.222 0.000 0.762 357 E CB 1.562 31.228 29.700 -0.057 0.000 1.199 357 E HN 0.463 nan 8.360 nan 0.000 0.422 358 Y N -0.165 120.275 120.300 0.234 0.000 2.531 358 Y HA 0.156 4.704 4.550 -0.004 0.000 0.249 358 Y C 0.327 176.475 175.900 0.413 0.000 1.168 358 Y CA -0.370 57.936 58.100 0.343 0.000 1.226 358 Y CB 1.043 39.606 38.460 0.173 0.000 1.177 358 Y HN 0.250 nan 8.280 nan 0.000 0.527 359 D N 0.770 121.318 120.400 0.246 0.000 2.471 359 D HA 0.127 4.765 4.640 -0.004 0.000 0.245 359 D C 0.775 176.867 176.300 -0.347 0.000 1.116 359 D CA -0.164 53.856 54.000 0.032 0.000 0.853 359 D CB 1.468 42.287 40.800 0.032 0.000 1.123 359 D HN 0.172 nan 8.370 nan 0.000 0.540 360 L N 3.257 123.969 121.223 -0.852 0.000 2.079 360 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 360 L C 1.881 178.422 176.870 -0.548 0.000 1.081 360 L CA 1.414 55.551 54.840 -1.172 0.000 0.752 360 L CB 0.039 41.207 42.059 -1.486 0.000 0.896 360 L HN 0.595 nan 8.230 nan 0.000 0.433 361 E N -0.010 119.979 120.200 -0.352 0.000 2.204 361 E HA -0.221 4.126 4.350 -0.004 0.000 0.195 361 E C 2.013 178.516 176.600 -0.162 0.000 0.990 361 E CA 0.748 57.021 56.400 -0.212 0.000 0.821 361 E CB -0.003 29.620 29.700 -0.128 0.000 0.750 361 E HN 0.568 nan 8.360 nan 0.000 0.477 362 L N 0.967 122.097 121.223 -0.156 0.000 2.591 362 L HA 0.177 4.515 4.340 -0.004 0.000 0.228 362 L C 0.442 177.252 176.870 -0.100 0.000 1.133 362 L CA -0.122 54.659 54.840 -0.099 0.000 0.880 362 L CB 0.184 42.208 42.059 -0.058 0.000 1.033 362 L HN 0.106 nan 8.230 nan 0.000 0.450 363 I N 0.180 120.661 120.570 -0.148 0.000 2.301 363 I HA 0.108 4.275 4.170 -0.004 0.000 0.292 363 I C -0.045 176.016 176.117 -0.094 0.000 1.046 363 I CA 0.105 61.335 61.300 -0.117 0.000 1.282 363 I CB 1.208 39.114 38.000 -0.158 0.000 1.409 363 I HN -0.083 nan 8.210 nan 0.000 0.484 364 T N 4.998 119.519 114.554 -0.055 0.000 2.758 364 T HA 0.470 4.818 4.350 -0.004 0.000 0.285 364 T C -0.201 174.487 174.700 -0.019 0.000 0.981 364 T CA -0.624 61.454 62.100 -0.037 0.000 0.965 364 T CB 1.030 69.882 68.868 -0.028 0.000 0.927 364 T HN 0.704 nan 8.240 nan 0.000 0.448 365 S N 0.710 116.401 115.700 -0.014 0.000 2.548 365 S HA 0.450 4.918 4.470 -0.004 0.000 0.276 365 S C 0.053 174.663 174.600 0.016 0.000 1.129 365 S CA -0.832 57.366 58.200 -0.003 0.000 0.931 365 S CB 0.638 63.825 63.200 -0.022 0.000 1.068 365 S HN 0.911 nan 8.310 nan 0.000 0.480 366 C N 1.898 121.214 119.300 0.027 0.000 4.454 366 C HA -0.164 4.294 4.460 -0.004 0.000 0.298 366 C C 1.306 176.348 174.990 0.087 0.000 1.384 366 C CA 0.620 59.671 59.018 0.056 0.000 2.002 366 C CB -3.265 24.505 27.740 0.049 0.000 1.249 366 C HN 1.688 nan 8.230 nan 0.000 0.783 367 S N -1.268 114.469 115.700 0.062 0.000 3.402 367 S HA -0.199 4.269 4.470 -0.004 0.000 0.329 367 S C 0.297 174.934 174.600 0.061 0.000 1.194 367 S CA 1.276 59.508 58.200 0.053 0.000 0.951 367 S CB -0.731 62.511 63.200 0.069 0.000 0.975 367 S HN 1.032 nan 8.310 nan 0.000 0.574 368 S N 1.415 117.157 115.700 0.071 0.000 2.661 368 S HA 0.800 5.268 4.470 -0.004 0.000 0.285 368 S C -0.539 174.078 174.600 0.028 0.000 1.138 368 S CA -0.921 57.336 58.200 0.095 0.000 0.855 368 S CB 1.889 65.211 63.200 0.204 0.000 1.136 368 S HN 0.597 nan 8.310 nan 0.000 0.484 369 N N -0.751 117.956 118.700 0.012 0.000 2.591 369 N HA 0.406 5.144 4.740 -0.004 0.000 0.263 369 N C -1.638 173.809 175.510 -0.106 0.000 1.308 369 N CA -0.550 52.462 53.050 -0.063 0.000 0.837 369 N CB 0.975 39.411 38.487 -0.084 0.000 1.548 369 N HN 0.341 nan 8.380 nan 0.000 0.493 370 V N 0.406 120.223 119.914 -0.163 0.000 2.649 370 V HA 0.484 4.601 4.120 -0.004 0.000 0.292 370 V C 0.482 176.425 176.094 -0.252 0.000 1.055 370 V CA 0.002 62.176 62.300 -0.208 0.000 1.023 370 V CB 1.011 32.709 31.823 -0.207 0.000 0.992 370 V HN 0.850 nan 8.190 nan 0.000 0.480 371 S N 2.655 118.113 115.700 -0.403 0.000 2.651 371 S HA 0.847 5.315 4.470 -0.004 0.000 0.279 371 S C -1.191 173.233 174.600 -0.293 0.000 1.148 371 S CA -0.518 57.466 58.200 -0.360 0.000 0.837 371 S CB 2.068 65.022 63.200 -0.409 0.000 1.138 371 S HN 0.473 nan 8.310 nan 0.000 0.478 372 V N 1.109 120.971 119.914 -0.088 0.000 2.823 372 V HA 1.011 5.128 4.120 -0.004 0.000 0.312 372 V C 0.206 176.256 176.094 -0.074 0.000 1.072 372 V CA -0.409 61.787 62.300 -0.174 0.000 0.937 372 V CB 1.032 32.624 31.823 -0.384 0.000 1.013 372 V HN 1.159 nan 8.190 nan 0.000 0.430 373 A N 2.016 124.657 122.820 -0.297 0.000 2.535 373 A HA 0.947 5.264 4.320 -0.004 0.000 0.296 373 A C -1.553 175.601 177.584 -0.718 0.000 1.248 373 A CA -0.584 51.167 52.037 -0.477 0.000 0.686 373 A CB 1.674 20.204 19.000 -0.784 0.000 1.315 373 A HN 0.955 nan 8.150 nan 0.000 0.460 374 H N 0.022 118.743 119.070 -0.581 0.000 2.690 374 H HA 0.512 5.065 4.556 -0.004 0.000 0.368 374 H C -0.818 174.199 175.328 -0.519 0.000 1.150 374 H CA -0.240 55.488 56.048 -0.532 0.000 1.174 374 H CB 1.397 30.810 29.762 -0.581 0.000 1.684 374 H HN 0.822 nan 8.280 nan 0.000 0.538 375 D N 0.666 120.980 120.400 -0.144 0.000 2.478 375 D HA 0.325 4.963 4.640 -0.004 0.000 0.274 375 D C 1.376 177.784 176.300 0.180 0.000 1.234 375 D CA -0.304 53.687 54.000 -0.015 0.000 1.069 375 D CB 0.314 41.103 40.800 -0.018 0.000 1.113 375 D HN 0.501 nan 8.370 nan 0.000 0.571 376 A N -0.049 122.866 122.820 0.158 0.000 1.903 376 A HA -0.206 4.111 4.320 -0.004 0.000 0.219 376 A C 2.023 179.687 177.584 0.132 0.000 1.191 376 A CA 2.835 54.961 52.037 0.148 0.000 0.638 376 A CB -1.459 17.590 19.000 0.081 0.000 0.823 376 A HN 0.677 nan 8.150 nan 0.000 0.451 377 S N -1.848 113.910 115.700 0.096 0.000 2.607 377 S HA 0.362 4.829 4.470 -0.004 0.000 0.224 377 S C 1.412 176.065 174.600 0.089 0.000 0.969 377 S CA 1.064 59.308 58.200 0.074 0.000 0.927 377 S CB -0.411 62.819 63.200 0.051 0.000 0.772 377 S HN 2.035 nan 8.310 nan 0.000 0.533 378 G N 1.138 110.021 108.800 0.139 0.000 2.179 378 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.260 378 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.260 378 G C -0.004 174.987 174.900 0.152 0.000 0.977 378 G CA 0.317 45.499 45.100 0.137 0.000 0.641 378 G HN 0.756 nan 8.290 nan 0.000 0.533 379 K N 0.857 121.302 120.400 0.074 0.000 2.295 379 K HA 0.388 4.706 4.320 -0.004 0.000 0.270 379 K C 0.802 177.338 176.600 -0.107 0.000 1.011 379 K CA -0.633 55.666 56.287 0.019 0.000 0.953 379 K CB 0.278 32.776 32.500 -0.002 0.000 0.956 379 K HN 0.322 nan 8.250 nan 0.000 0.477 380 R N 1.802 122.178 120.500 -0.207 0.000 2.442 380 R HA 0.167 4.504 4.340 -0.004 0.000 0.291 380 R C -0.755 175.284 176.300 -0.435 0.000 1.069 380 R CA -0.445 55.344 56.100 -0.518 0.000 1.022 380 R CB 0.874 30.879 30.300 -0.491 0.000 0.976 380 R HN 0.240 nan 8.270 nan 0.000 0.443 381 V N 4.942 124.547 119.914 -0.514 0.000 2.483 381 V HA 0.243 4.361 4.120 -0.004 0.000 0.297 381 V C -0.907 174.995 176.094 -0.319 0.000 1.027 381 V CA -0.819 61.299 62.300 -0.303 0.000 0.855 381 V CB 1.122 32.819 31.823 -0.209 0.000 0.995 381 V HN 0.585 nan 8.190 nan 0.000 0.424 382 Y N 5.454 125.747 120.300 -0.011 0.000 2.301 382 Y HA 0.651 5.199 4.550 -0.004 0.000 0.325 382 Y C 0.089 176.049 175.900 0.100 0.000 1.203 382 Y CA -0.178 57.922 58.100 -0.001 0.000 1.255 382 Y CB 1.197 39.614 38.460 -0.071 0.000 1.232 382 Y HN 0.726 nan 8.280 nan 0.000 0.501 383 Y N 0.059 120.401 120.300 0.070 0.000 2.670 383 Y HA 0.683 5.230 4.550 -0.004 0.000 0.334 383 Y C -2.227 173.721 175.900 0.079 0.000 1.185 383 Y CA -1.820 56.308 58.100 0.046 0.000 1.053 383 Y CB 0.826 39.275 38.460 -0.018 0.000 1.298 383 Y HN 0.442 nan 8.280 nan 0.000 0.459 384 L N 2.087 123.357 121.223 0.077 0.000 2.289 384 L HA 0.732 5.069 4.340 -0.004 0.000 0.285 384 L C -0.017 177.022 176.870 0.283 0.000 1.049 384 L CA 0.375 55.259 54.840 0.074 0.000 0.804 384 L CB 1.460 43.603 42.059 0.140 0.000 1.195 384 L HN 1.009 nan 8.230 nan 0.000 0.428 385 T N 4.381 119.052 114.554 0.194 0.000 2.693 385 T HA 0.874 5.222 4.350 -0.004 0.000 0.278 385 T C -1.161 173.658 174.700 0.199 0.000 0.994 385 T CA -0.585 61.722 62.100 0.345 0.000 1.033 385 T CB 1.129 70.180 68.868 0.304 0.000 1.342 385 T HN 0.842 nan 8.240 nan 0.000 0.538 386 R N 0.432 120.983 120.500 0.084 0.000 2.728 386 R HA 0.427 4.764 4.340 -0.004 0.000 0.274 386 R C -1.623 174.496 176.300 -0.302 0.000 1.030 386 R CA -0.971 55.058 56.100 -0.119 0.000 0.876 386 R CB 0.335 30.506 30.300 -0.215 0.000 1.259 386 R HN 0.533 nan 8.270 nan 0.000 0.468 387 D N 2.122 122.348 120.400 -0.290 0.000 2.450 387 D HA 0.049 4.686 4.640 -0.004 0.000 0.247 387 D C -1.383 174.548 176.300 -0.615 0.000 1.162 387 D CA -1.278 52.510 54.000 -0.355 0.000 0.879 387 D CB 1.286 41.959 40.800 -0.213 0.000 1.163 387 D HN 0.385 nan 8.370 nan 0.000 0.472 388 P HA 0.008 nan 4.420 nan 0.000 0.253 388 P C 1.071 178.046 177.300 -0.542 0.000 1.260 388 P CA 0.066 62.516 63.100 -1.083 0.000 0.800 388 P CB 0.352 31.247 31.700 -1.342 0.000 1.162 389 T N 0.161 114.510 114.554 -0.342 0.000 2.607 389 T HA -0.137 4.211 4.350 -0.004 0.000 0.267 389 T C 1.789 176.413 174.700 -0.127 0.000 1.049 389 T CA 2.494 64.486 62.100 -0.179 0.000 1.162 389 T CB -1.140 67.665 68.868 -0.106 0.000 0.863 389 T HN 0.202 nan 8.240 nan 0.000 0.424 390 T N 2.195 116.682 114.554 -0.111 0.000 2.746 390 T HA -0.053 4.294 4.350 -0.004 0.000 0.267 390 T C -0.559 174.095 174.700 -0.077 0.000 1.039 390 T CA 1.194 63.261 62.100 -0.055 0.000 1.142 390 T CB -1.197 67.680 68.868 0.015 0.000 0.866 390 T HN 0.333 nan 8.240 nan 0.000 0.444 391 P HA 0.014 nan 4.420 nan 0.000 0.215 391 P C 1.515 178.835 177.300 0.033 0.000 1.153 391 P CA 0.878 63.963 63.100 -0.025 0.000 0.853 391 P CB -0.155 31.492 31.700 -0.088 0.000 0.788 392 L N -1.357 119.836 121.223 -0.049 0.000 2.072 392 L HA -0.122 4.215 4.340 -0.004 0.000 0.205 392 L C 2.461 179.356 176.870 0.042 0.000 1.079 392 L CA 1.444 56.283 54.840 -0.002 0.000 0.752 392 L CB -1.196 40.819 42.059 -0.073 0.000 0.906 392 L HN -0.053 nan 8.230 nan 0.000 0.436 393 A N 0.373 123.207 122.820 0.023 0.000 1.883 393 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 393 A C 2.379 180.027 177.584 0.106 0.000 1.186 393 A CA 1.603 53.678 52.037 0.062 0.000 0.624 393 A CB -0.492 18.520 19.000 0.020 0.000 0.822 393 A HN 0.327 nan 8.150 nan 0.000 0.444 394 R N -0.649 119.883 120.500 0.053 0.000 2.092 394 R HA -0.031 4.307 4.340 -0.004 0.000 0.231 394 R C 2.451 178.903 176.300 0.253 0.000 1.119 394 R CA 1.064 57.215 56.100 0.085 0.000 0.970 394 R CB -0.439 29.853 30.300 -0.013 0.000 0.864 394 R HN 0.519 nan 8.270 nan 0.000 0.440 395 A N 1.343 124.330 122.820 0.278 0.000 1.933 395 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 395 A C 2.365 180.164 177.584 0.358 0.000 1.175 395 A CA 1.639 53.939 52.037 0.438 0.000 0.628 395 A CB -0.537 18.745 19.000 0.471 0.000 0.814 395 A HN 0.383 nan 8.150 nan 0.000 0.444 396 A N -1.336 121.615 122.820 0.218 0.000 1.898 396 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 396 A C 2.099 179.820 177.584 0.227 0.000 1.181 396 A CA 1.333 53.465 52.037 0.158 0.000 0.620 396 A CB -0.839 18.234 19.000 0.121 0.000 0.819 396 A HN 0.834 nan 8.150 nan 0.000 0.442 397 W N 1.152 122.502 121.300 0.082 0.000 2.355 397 W HA -0.158 4.499 4.660 -0.006 0.000 0.309 397 W C 1.705 178.282 176.519 0.097 0.000 1.206 397 W CA 1.990 59.375 57.345 0.066 0.000 1.284 397 W CB -0.361 29.113 29.460 0.024 0.000 1.145 397 W HN 0.562 nan 8.180 nan 0.000 0.502 398 E N -0.731 119.740 120.200 0.452 0.000 2.268 398 E HA -0.153 4.195 4.350 -0.004 0.000 0.195 398 E C 1.974 178.746 176.600 0.286 0.000 0.995 398 E CA 1.683 58.311 56.400 0.380 0.000 0.836 398 E CB -0.243 29.740 29.700 0.471 0.000 0.763 398 E HN 0.125 nan 8.360 nan 0.000 0.491 399 T N 0.426 115.136 114.554 0.259 0.000 2.942 399 T HA -0.028 4.320 4.350 -0.004 0.000 0.265 399 T C 1.915 176.665 174.700 0.084 0.000 1.062 399 T CA 1.022 63.229 62.100 0.179 0.000 1.139 399 T CB 0.028 69.004 68.868 0.179 0.000 0.883 399 T HN 0.228 nan 8.240 nan 0.000 0.468 400 A N 1.299 124.135 122.820 0.027 0.000 1.935 400 A HA 0.196 4.513 4.320 -0.004 0.000 0.214 400 A C 1.190 178.724 177.584 -0.083 0.000 1.178 400 A CA 0.484 52.481 52.037 -0.066 0.000 0.640 400 A CB 0.093 18.995 19.000 -0.163 0.000 0.825 400 A HN 0.352 nan 8.150 nan 0.000 0.447 401 R N 0.974 121.419 120.500 -0.091 0.000 2.451 401 R HA 0.277 4.615 4.340 -0.004 0.000 0.307 401 R C -0.835 175.512 176.300 0.078 0.000 0.965 401 R CA -0.743 55.334 56.100 -0.038 0.000 0.865 401 R CB 0.994 31.172 30.300 -0.204 0.000 1.174 401 R HN 0.644 nan 8.270 nan 0.000 0.455 402 H N 1.286 120.385 119.070 0.047 0.000 3.092 402 H HA 0.028 4.582 4.556 -0.004 0.000 0.332 402 H C -0.953 174.440 175.328 0.108 0.000 1.029 402 H CA 0.367 56.467 56.048 0.086 0.000 1.376 402 H CB 0.473 30.271 29.762 0.059 0.000 1.329 402 H HN 0.372 nan 8.280 nan 0.000 0.598 403 T N 5.887 120.434 114.554 -0.011 0.000 2.937 403 T HA 0.192 4.540 4.350 -0.004 0.000 0.297 403 T C -1.837 172.848 174.700 -0.025 0.000 0.991 403 T CA -1.169 60.890 62.100 -0.068 0.000 0.990 403 T CB 1.795 70.706 68.868 0.072 0.000 0.991 403 T HN 0.383 nan 8.240 nan 0.000 0.440 404 P HA -0.057 nan 4.420 nan 0.000 0.219 404 P C 0.327 177.577 177.300 -0.082 0.000 1.144 404 P CA 0.606 63.662 63.100 -0.073 0.000 0.806 404 P CB 0.303 31.920 31.700 -0.138 0.000 0.771 405 V N 0.495 120.367 119.914 -0.070 0.000 2.448 405 V HA 0.335 4.453 4.120 -0.004 0.000 0.295 405 V C -0.532 175.522 176.094 -0.068 0.000 1.025 405 V CA -0.824 61.427 62.300 -0.080 0.000 0.859 405 V CB 1.278 33.051 31.823 -0.084 0.000 0.988 405 V HN -0.096 nan 8.190 nan 0.000 0.431 406 N N 4.754 123.353 118.700 -0.169 0.000 3.194 406 N HA 0.082 4.819 4.740 -0.004 0.000 0.271 406 N C 1.407 176.610 175.510 -0.512 0.000 1.308 406 N CA 0.562 53.391 53.050 -0.369 0.000 1.042 406 N CB 1.380 39.476 38.487 -0.652 0.000 1.310 406 N HN 0.906 nan 8.380 nan 0.000 0.502 407 S N 0.672 116.245 115.700 -0.211 0.000 2.420 407 S HA -0.147 4.321 4.470 -0.004 0.000 0.237 407 S C 1.852 176.369 174.600 -0.138 0.000 1.023 407 S CA 0.481 58.597 58.200 -0.140 0.000 0.991 407 S CB -0.463 62.718 63.200 -0.030 0.000 0.792 407 S HN 0.726 nan 8.310 nan 0.000 0.488 408 W N 0.925 122.154 121.300 -0.119 0.000 2.363 408 W HA 0.019 4.676 4.660 -0.004 0.000 0.296 408 W C 1.718 178.126 176.519 -0.184 0.000 1.212 408 W CA 0.449 57.689 57.345 -0.176 0.000 1.260 408 W CB -1.107 28.033 29.460 -0.534 0.000 1.131 408 W HN 0.378 nan 8.180 nan 0.000 0.530 409 L N 2.794 123.331 121.223 -1.144 0.000 2.109 409 L HA 0.208 4.546 4.340 -0.004 0.000 0.207 409 L C 2.578 179.215 176.870 -0.389 0.000 1.086 409 L CA 2.494 56.773 54.840 -0.935 0.000 0.760 409 L CB -1.313 39.933 42.059 -1.356 0.000 0.910 409 L HN 0.028 nan 8.230 nan 0.000 0.437 410 G N -0.638 107.962 108.800 -0.332 0.000 2.422 410 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.218 410 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.218 410 G C 1.477 176.327 174.900 -0.083 0.000 1.146 410 G CA 0.667 45.650 45.100 -0.194 0.000 0.769 410 G HN 0.423 nan 8.290 nan 0.000 0.547 411 N N 0.527 119.246 118.700 0.031 0.000 2.171 411 N HA 0.007 4.745 4.740 -0.004 0.000 0.184 411 N C 2.268 177.870 175.510 0.154 0.000 1.021 411 N CA 0.552 53.743 53.050 0.234 0.000 0.854 411 N CB -0.132 38.576 38.487 0.369 0.000 0.994 411 N HN 0.307 nan 8.380 nan 0.000 0.426 412 I N 1.171 121.799 120.570 0.096 0.000 2.208 412 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 412 I C 1.169 177.288 176.117 0.004 0.000 1.097 412 I CA 0.685 62.027 61.300 0.070 0.000 1.363 412 I CB -0.077 38.028 38.000 0.175 0.000 1.051 412 I HN 0.018 nan 8.210 nan 0.000 0.413 416 A N 0.777 123.386 122.820 -0.352 0.000 1.948 416 A HA -0.154 4.163 4.320 -0.004 0.000 0.220 416 A C -0.710 176.595 177.584 -0.467 0.000 1.177 416 A CA 2.039 53.850 52.037 -0.377 0.000 0.636 416 A CB -1.273 17.553 19.000 -0.290 0.000 0.815 416 A HN 0.299 nan 8.150 nan 0.000 0.449 417 P HA 0.019 nan 4.420 nan 0.000 0.233 417 P C 0.678 177.688 177.300 -0.482 0.000 1.167 417 P CA 1.201 64.000 63.100 -0.502 0.000 0.770 417 P CB -0.413 30.988 31.700 -0.498 0.000 0.837 418 T N -2.536 111.743 114.554 -0.457 0.000 2.898 418 T HA 0.094 4.442 4.350 -0.004 0.000 0.301 418 T C 1.210 175.499 174.700 -0.686 0.000 1.049 418 T CA -0.622 61.174 62.100 -0.506 0.000 1.095 418 T CB 0.586 68.946 68.868 -0.847 0.000 0.976 418 T HN -0.059 nan 8.240 nan 0.000 0.539 419 L N 2.526 123.265 121.223 -0.807 0.000 2.042 419 L HA -0.016 4.321 4.340 -0.004 0.000 0.210 419 L C 2.466 179.018 176.870 -0.530 0.000 1.076 419 L CA 1.599 55.908 54.840 -0.885 0.000 0.749 419 L CB -0.489 40.962 42.059 -1.012 0.000 0.893 419 L HN 0.943 nan 8.230 nan 0.000 0.432 420 W N -0.138 120.943 121.300 -0.365 0.000 2.409 420 W HA -0.012 4.646 4.660 -0.003 0.000 0.299 420 W C 2.146 178.523 176.519 -0.238 0.000 1.203 420 W CA 0.693 57.861 57.345 -0.294 0.000 1.298 420 W CB -1.379 27.943 29.460 -0.231 0.000 1.127 420 W HN 0.266 nan 8.180 nan 0.000 0.528 421 A N 1.661 124.038 122.820 -0.737 0.000 1.898 421 A HA -0.060 4.258 4.320 -0.004 0.000 0.216 421 A C 1.711 179.136 177.584 -0.266 0.000 1.181 421 A CA 0.767 52.519 52.037 -0.475 0.000 0.620 421 A CB -0.746 17.821 19.000 -0.722 0.000 0.819 421 A HN 0.248 nan 8.150 nan 0.000 0.442 428 H N 1.042 120.300 119.070 0.312 0.000 2.290 428 H HA 0.088 4.642 4.556 -0.004 0.000 0.298 428 H C 1.662 176.864 175.328 -0.209 0.000 1.087 428 H CA 2.105 58.185 56.048 0.054 0.000 1.291 428 H CB -0.432 29.192 29.762 -0.231 0.000 1.369 428 H HN 0.391 nan 8.280 nan 0.000 0.492 429 F N -1.334 118.602 119.950 -0.024 0.000 2.293 429 F HA -0.009 4.516 4.527 -0.004 0.000 0.297 429 F C 1.953 177.651 175.800 -0.169 0.000 1.089 429 F CA 0.475 58.275 58.000 -0.333 0.000 1.377 429 F CB -0.344 38.260 39.000 -0.659 0.000 1.051 429 F HN 0.132 nan 8.300 nan 0.000 0.511 430 F N -0.413 119.664 119.950 0.211 0.000 2.234 430 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 430 F C 2.724 178.541 175.800 0.029 0.000 1.087 430 F CA 1.383 59.493 58.000 0.182 0.000 1.340 430 F CB -0.898 38.286 39.000 0.305 0.000 1.031 430 F HN -0.096 nan 8.300 nan 0.000 0.500 431 S N 0.475 116.250 115.700 0.125 0.000 2.359 431 S HA -0.209 4.259 4.470 -0.004 0.000 0.224 431 S C 2.144 176.699 174.600 -0.075 0.000 1.035 431 S CA 1.622 59.819 58.200 -0.005 0.000 1.018 431 S CB -0.487 62.698 63.200 -0.025 0.000 0.876 431 S HN 0.347 nan 8.310 nan 0.000 0.448 432 I N 1.078 121.543 120.570 -0.174 0.000 2.252 432 I HA -0.145 4.023 4.170 -0.004 0.000 0.245 432 I C 2.229 178.289 176.117 -0.095 0.000 1.102 432 I CA 0.982 62.172 61.300 -0.184 0.000 1.385 432 I CB -0.306 37.504 38.000 -0.317 0.000 1.064 432 I HN 0.314 nan 8.210 nan 0.000 0.414 433 L N 0.055 121.230 121.223 -0.081 0.000 2.083 433 L HA -0.232 4.105 4.340 -0.004 0.000 0.209 433 L C 2.510 179.371 176.870 -0.014 0.000 1.083 433 L CA 1.339 56.149 54.840 -0.051 0.000 0.752 433 L CB -0.498 41.491 42.059 -0.117 0.000 0.899 433 L HN 0.282 nan 8.230 nan 0.000 0.433 434 L N -0.477 120.750 121.223 0.007 0.000 2.056 434 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 434 L C 2.831 179.697 176.870 -0.006 0.000 1.078 434 L CA 1.144 55.995 54.840 0.018 0.000 0.749 434 L CB -0.597 41.479 42.059 0.027 0.000 0.901 434 L HN 0.218 nan 8.230 nan 0.000 0.433 435 A N -0.834 121.971 122.820 -0.024 0.000 2.015 435 A HA -0.181 4.136 4.320 -0.004 0.000 0.219 435 A C 1.978 179.548 177.584 -0.024 0.000 1.163 435 A CA 1.239 53.258 52.037 -0.030 0.000 0.646 435 A CB -0.243 18.729 19.000 -0.046 0.000 0.806 435 A HN 0.537 nan 8.150 nan 0.000 0.448 436 Q N -1.015 118.772 119.800 -0.021 0.000 2.247 436 Q HA 0.128 4.465 4.340 -0.004 0.000 0.204 436 Q C -0.794 175.205 176.000 -0.002 0.000 0.872 436 Q CA 0.078 55.874 55.803 -0.013 0.000 0.951 436 Q CB 0.302 29.032 28.738 -0.013 0.000 1.099 436 Q HN 0.717 nan 8.270 nan 0.000 0.501 437 E N 0.715 120.916 120.200 0.001 0.000 2.440 437 E HA -0.251 4.097 4.350 -0.004 0.000 0.246 437 E C -0.124 176.485 176.600 0.015 0.000 1.165 437 E CA 0.368 56.774 56.400 0.009 0.000 0.726 437 E CB -0.957 28.747 29.700 0.007 0.000 1.271 437 E HN 0.491 nan 8.360 nan 0.000 0.397 438 Q N -0.252 119.557 119.800 0.014 0.000 2.175 438 Q HA 0.132 4.470 4.340 -0.004 0.000 0.225 438 Q C 1.471 177.483 176.000 0.021 0.000 0.837 438 Q CA -0.269 55.547 55.803 0.021 0.000 1.032 438 Q CB 0.399 29.153 28.738 0.027 0.000 1.137 438 Q HN 0.228 nan 8.270 nan 0.000 0.483 439 L N 1.092 122.329 121.223 0.023 0.000 2.187 439 L HA -0.152 4.185 4.340 -0.004 0.000 0.213 439 L C 1.325 178.222 176.870 0.045 0.000 1.100 439 L CA 1.961 56.821 54.840 0.032 0.000 0.765 439 L CB 0.182 42.285 42.059 0.073 0.000 0.904 439 L HN 0.180 nan 8.230 nan 0.000 0.437 440 E N -1.391 118.834 120.200 0.042 0.000 2.481 440 E HA 0.067 4.415 4.350 -0.004 0.000 0.198 440 E C 0.061 176.683 176.600 0.037 0.000 1.027 440 E CA -0.125 56.300 56.400 0.043 0.000 0.900 440 E CB 0.369 30.093 29.700 0.040 0.000 0.993 440 E HN 0.331 nan 8.360 nan 0.000 0.482 441 K N 1.509 121.931 120.400 0.036 0.000 2.258 441 K HA 0.387 4.704 4.320 -0.004 0.000 0.284 441 K C -0.241 176.383 176.600 0.039 0.000 1.051 441 K CA -0.409 55.900 56.287 0.038 0.000 0.923 441 K CB 1.409 33.934 32.500 0.041 0.000 1.046 441 K HN -0.021 nan 8.250 nan 0.000 0.474 442 A N 3.642 126.483 122.820 0.035 0.000 2.445 442 A HA 0.347 4.664 4.320 -0.004 0.000 0.242 442 A C -0.576 177.026 177.584 0.030 0.000 1.075 442 A CA -0.230 51.825 52.037 0.030 0.000 0.777 442 A CB 0.052 19.070 19.000 0.031 0.000 1.013 442 A HN 0.528 nan 8.150 nan 0.000 0.493 443 L N 1.536 122.766 121.223 0.011 0.000 2.381 443 L HA 0.421 4.758 4.340 -0.004 0.000 0.268 443 L C -0.575 176.278 176.870 -0.028 0.000 0.997 443 L CA -0.542 54.297 54.840 -0.002 0.000 0.818 443 L CB 1.777 43.823 42.059 -0.022 0.000 1.310 443 L HN 0.549 nan 8.230 nan 0.000 0.416 444 D N 0.636 121.025 120.400 -0.019 0.000 2.389 444 D HA 0.323 4.961 4.640 -0.004 0.000 0.247 444 D C -0.715 175.542 176.300 -0.073 0.000 1.128 444 D CA 0.305 54.295 54.000 -0.016 0.000 0.884 444 D CB 1.023 41.819 40.800 -0.007 0.000 1.194 444 D HN 0.514 nan 8.370 nan 0.000 0.441 445 C N 3.477 122.754 119.300 -0.037 0.000 2.505 445 C HA 0.372 4.829 4.460 -0.004 0.000 0.342 445 C C -0.921 174.083 174.990 0.023 0.000 1.121 445 C CA -0.708 58.262 59.018 -0.081 0.000 1.306 445 C CB 0.656 28.313 27.740 -0.139 0.000 1.897 445 C HN 0.542 nan 8.230 nan 0.000 0.446 446 Q N 5.094 124.881 119.800 -0.022 0.000 2.314 446 Q HA 0.753 5.090 4.340 -0.004 0.000 0.257 446 Q C -0.982 175.033 176.000 0.024 0.000 0.975 446 Q CA 0.425 56.240 55.803 0.020 0.000 0.933 446 Q CB 0.282 29.011 28.738 -0.014 0.000 1.195 446 Q HN 0.727 nan 8.270 nan 0.000 0.426 447 I N 3.785 124.427 120.570 0.120 0.000 2.607 447 I HA 0.218 4.386 4.170 -0.004 0.000 0.290 447 I C -0.757 175.476 176.117 0.193 0.000 1.129 447 I CA -1.139 60.182 61.300 0.035 0.000 1.042 447 I CB 1.544 39.498 38.000 -0.076 0.000 1.242 447 I HN 0.698 nan 8.210 nan 0.000 0.421 448 Y N 4.989 125.340 120.300 0.085 0.000 3.037 448 Y HA -0.297 4.251 4.550 -0.004 0.000 0.204 448 Y C 1.591 177.517 175.900 0.043 0.000 1.275 448 Y CA 0.468 58.608 58.100 0.067 0.000 1.066 448 Y CB -0.996 37.510 38.460 0.078 0.000 1.305 448 Y HN 1.110 nan 8.280 nan 0.000 0.499 449 G N -1.348 107.551 108.800 0.164 0.000 2.245 449 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.264 449 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.264 449 G C 0.154 175.066 174.900 0.020 0.000 0.985 449 G CA 0.124 45.261 45.100 0.062 0.000 0.625 449 G HN 1.458 nan 8.290 nan 0.000 0.536 450 A N -1.164 121.670 122.820 0.023 0.000 2.356 450 A HA 0.694 5.012 4.320 -0.004 0.000 0.323 450 A C 0.210 177.674 177.584 -0.200 0.000 1.119 450 A CA 0.230 52.164 52.037 -0.171 0.000 0.790 450 A CB 1.648 20.403 19.000 -0.408 0.000 1.273 450 A HN 1.540 nan 8.150 nan 0.000 0.452 451 C N 2.566 121.721 119.300 -0.242 0.000 2.223 451 C HA 0.722 5.179 4.460 -0.004 0.000 0.324 451 C C -0.898 173.964 174.990 -0.215 0.000 1.196 451 C CA -0.691 58.257 59.018 -0.118 0.000 1.628 451 C CB -2.118 25.619 27.740 -0.004 0.000 2.229 451 C HN 0.611 nan 8.230 nan 0.000 0.486 452 Y N 2.936 123.223 120.300 -0.021 0.000 2.403 452 Y HA 0.434 4.981 4.550 -0.004 0.000 0.323 452 Y C 0.903 176.785 175.900 -0.030 0.000 1.226 452 Y CA -0.186 57.899 58.100 -0.025 0.000 1.235 452 Y CB 1.245 39.682 38.460 -0.038 0.000 1.248 452 Y HN 0.561 nan 8.280 nan 0.000 0.489 453 S N 3.216 119.002 115.700 0.142 0.000 2.488 453 S HA 0.526 4.994 4.470 -0.004 0.000 0.310 453 S C -0.866 173.773 174.600 0.066 0.000 1.093 453 S CA -0.528 57.716 58.200 0.074 0.000 1.129 453 S CB -0.897 62.335 63.200 0.053 0.000 0.989 453 S HN 0.502 nan 8.310 nan 0.000 0.479 454 I N 4.010 124.598 120.570 0.029 0.000 2.359 454 I HA 0.358 4.526 4.170 -0.004 0.000 0.294 454 I C 0.231 176.348 176.117 0.000 0.000 0.987 454 I CA -0.580 60.720 61.300 0.000 0.000 1.225 454 I CB 1.544 39.511 38.000 -0.055 0.000 1.366 454 I HN 0.492 nan 8.210 nan 0.000 0.466 455 E N 7.465 127.676 120.200 0.018 0.000 2.167 455 E HA 0.184 4.531 4.350 -0.004 0.000 0.284 455 E C -1.792 174.837 176.600 0.048 0.000 1.016 455 E CA -1.614 54.805 56.400 0.032 0.000 0.817 455 E CB 1.354 31.078 29.700 0.039 0.000 1.080 455 E HN 0.349 nan 8.360 nan 0.000 0.397 456 P HA -0.217 nan 4.420 nan 0.000 0.216 456 P C 1.020 178.440 177.300 0.200 0.000 1.154 456 P CA 1.226 64.379 63.100 0.088 0.000 0.865 456 P CB 0.207 31.888 31.700 -0.032 0.000 0.789 457 L N -1.081 120.238 121.223 0.160 0.000 2.353 457 L HA -0.154 4.184 4.340 -0.004 0.000 0.220 457 L C 1.482 178.422 176.870 0.117 0.000 1.133 457 L CA 1.137 56.076 54.840 0.166 0.000 0.798 457 L CB -0.678 41.450 42.059 0.116 0.000 0.922 457 L HN -0.021 nan 8.230 nan 0.000 0.445 458 D N -0.461 119.995 120.400 0.093 0.000 2.349 458 D HA -0.005 4.632 4.640 -0.004 0.000 0.215 458 D C 2.272 178.613 176.300 0.068 0.000 1.016 458 D CA 0.350 54.384 54.000 0.058 0.000 0.870 458 D CB 0.251 41.072 40.800 0.034 0.000 0.917 458 D HN 0.274 nan 8.370 nan 0.000 0.524 459 L N 0.974 122.272 121.223 0.126 0.000 2.043 459 L HA -0.182 4.156 4.340 -0.004 0.000 0.212 459 L C -0.470 176.483 176.870 0.139 0.000 1.075 459 L CA 1.582 56.512 54.840 0.149 0.000 0.752 459 L CB -1.424 40.794 42.059 0.266 0.000 0.891 459 L HN 0.065 nan 8.230 nan 0.000 0.432 460 P HA -0.194 nan 4.420 nan 0.000 0.215 460 P C 1.397 178.752 177.300 0.093 0.000 1.157 460 P CA 1.252 64.368 63.100 0.026 0.000 0.868 460 P CB 0.056 31.619 31.700 -0.228 0.000 0.788 461 Q N -0.961 118.844 119.800 0.009 0.000 2.119 461 Q HA -0.087 4.251 4.340 -0.004 0.000 0.201 461 Q C 2.148 178.165 176.000 0.029 0.000 0.972 461 Q CA 1.241 57.047 55.803 0.006 0.000 0.847 461 Q CB -0.931 27.797 28.738 -0.016 0.000 0.903 461 Q HN 0.275 nan 8.270 nan 0.000 0.433 462 I N -0.284 120.305 120.570 0.031 0.000 2.202 462 I HA -0.261 3.906 4.170 -0.004 0.000 0.242 462 I C 1.905 178.031 176.117 0.015 0.000 1.091 462 I CA 1.131 62.430 61.300 -0.003 0.000 1.368 462 I CB -0.265 37.719 38.000 -0.027 0.000 1.058 462 I HN 0.182 nan 8.210 nan 0.000 0.410 463 I N 0.544 121.172 120.570 0.096 0.000 2.286 463 I HA -0.292 3.876 4.170 -0.004 0.000 0.248 463 I C 2.644 178.778 176.117 0.027 0.000 1.115 463 I CA 1.406 62.772 61.300 0.110 0.000 1.392 463 I CB -0.391 37.704 38.000 0.158 0.000 1.065 463 I HN 0.312 nan 8.210 nan 0.000 0.418 464 E N 1.443 121.704 120.200 0.102 0.000 2.051 464 E HA -0.300 4.048 4.350 -0.004 0.000 0.192 464 E C 2.388 178.987 176.600 -0.002 0.000 0.991 464 E CA 1.318 57.753 56.400 0.058 0.000 0.799 464 E CB -0.043 29.745 29.700 0.146 0.000 0.748 464 E HN 0.333 nan 8.360 nan 0.000 0.449 465 R N 0.100 120.594 120.500 -0.010 0.000 2.081 465 R HA -0.153 4.184 4.340 -0.004 0.000 0.235 465 R C 2.481 178.728 176.300 -0.087 0.000 1.131 465 R CA 1.384 57.461 56.100 -0.038 0.000 0.960 465 R CB -0.237 30.041 30.300 -0.037 0.000 0.856 465 R HN 0.284 nan 8.270 nan 0.000 0.436 466 L N -0.417 120.715 121.223 -0.152 0.000 2.162 466 L HA -0.032 4.305 4.340 -0.004 0.000 0.205 466 L C 1.399 177.996 176.870 -0.455 0.000 1.086 466 L CA 1.680 56.326 54.840 -0.323 0.000 0.778 466 L CB -0.014 41.768 42.059 -0.461 0.000 0.928 466 L HN 0.273 nan 8.230 nan 0.000 0.446 467 H N -1.250 117.762 119.070 -0.097 0.000 3.058 467 H HA 0.488 5.042 4.556 -0.004 0.000 0.258 467 H C 0.931 176.181 175.328 -0.131 0.000 1.015 467 H CA 0.541 56.518 56.048 -0.118 0.000 1.210 467 H CB 0.512 30.166 29.762 -0.180 0.000 1.481 467 H HN 0.263 nan 8.280 nan 0.000 0.492 468 G N 0.872 109.652 108.800 -0.033 0.000 2.699 468 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 468 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 468 G C 0.670 175.496 174.900 -0.124 0.000 1.301 468 G CA -0.179 44.894 45.100 -0.045 0.000 0.816 468 G HN 0.189 nan 8.290 nan 0.000 0.595 469 L N 1.016 122.228 121.223 -0.019 0.000 2.187 469 L HA -0.123 4.215 4.340 -0.004 0.000 0.213 469 L C 3.221 180.078 176.870 -0.021 0.000 1.100 469 L CA 2.244 57.126 54.840 0.070 0.000 0.765 469 L CB -0.557 41.624 42.059 0.204 0.000 0.904 469 L HN 0.939 nan 8.230 nan 0.000 0.437 470 S N 0.187 115.851 115.700 -0.059 0.000 2.440 470 S HA -0.192 4.275 4.470 -0.004 0.000 0.238 470 S C 2.120 176.619 174.600 -0.168 0.000 1.010 470 S CA 0.842 59.001 58.200 -0.069 0.000 0.972 470 S CB -0.432 62.727 63.200 -0.068 0.000 0.774 470 S HN 0.381 nan 8.310 nan 0.000 0.501 471 A N 0.737 123.349 122.820 -0.346 0.000 2.076 471 A HA 0.145 4.462 4.320 -0.004 0.000 0.220 471 A C 1.655 179.011 177.584 -0.380 0.000 1.160 471 A CA 0.992 52.752 52.037 -0.462 0.000 0.653 471 A CB -0.940 17.685 19.000 -0.625 0.000 0.801 471 A HN 0.686 nan 8.150 nan 0.000 0.455 472 F N -0.410 119.557 119.950 0.027 0.000 2.776 472 F HA 0.068 4.593 4.527 -0.004 0.000 0.300 472 F C 1.888 177.732 175.800 0.073 0.000 1.116 472 F CA 0.536 58.578 58.000 0.071 0.000 1.375 472 F CB 0.454 39.544 39.000 0.151 0.000 1.109 472 F HN 0.293 nan 8.300 nan 0.000 0.585 473 S N -0.701 115.098 115.700 0.163 0.000 2.900 473 S HA 0.299 4.767 4.470 -0.004 0.000 0.253 473 S C 0.025 174.703 174.600 0.130 0.000 1.029 473 S CA -0.434 57.858 58.200 0.154 0.000 1.096 473 S CB -0.615 62.669 63.200 0.140 0.000 1.067 473 S HN 0.070 nan 8.310 nan 0.000 0.610 474 L N 4.466 125.682 121.223 -0.011 0.000 2.490 474 L HA 0.348 4.686 4.340 -0.004 0.000 0.274 474 L C 0.828 177.623 176.870 -0.126 0.000 1.201 474 L CA 0.171 54.895 54.840 -0.194 0.000 0.869 474 L CB 0.097 41.885 42.059 -0.451 0.000 1.123 474 L HN 0.593 nan 8.230 nan 0.000 0.484 475 H N -0.032 118.860 119.070 -0.296 0.000 2.933 475 H HA 0.264 4.818 4.556 -0.004 0.000 0.310 475 H C -0.336 174.877 175.328 -0.191 0.000 1.351 475 H CA -0.949 54.996 56.048 -0.171 0.000 1.137 475 H CB 1.407 31.165 29.762 -0.006 0.000 1.853 475 H HN 0.450 nan 8.280 nan 0.000 0.539 476 S N -0.062 115.654 115.700 0.027 0.000 3.667 476 S HA -0.205 4.263 4.470 -0.004 0.000 0.405 476 S C -0.543 174.066 174.600 0.014 0.000 0.913 476 S CA 0.399 58.618 58.200 0.032 0.000 1.288 476 S CB -2.435 60.712 63.200 -0.089 0.000 0.905 476 S HN 0.474 nan 8.310 nan 0.000 0.550 477 Y N 1.717 122.046 120.300 0.049 0.000 2.330 477 Y HA 0.335 4.883 4.550 -0.004 0.000 0.341 477 Y C 1.394 177.341 175.900 0.078 0.000 1.278 477 Y CA 0.343 58.479 58.100 0.059 0.000 1.453 477 Y CB 0.374 38.862 38.460 0.046 0.000 1.342 477 Y HN 0.539 nan 8.280 nan 0.000 0.590 478 S N 2.670 118.524 115.700 0.257 0.000 2.585 478 S HA 0.107 4.574 4.470 -0.004 0.000 0.273 478 S C -1.705 172.975 174.600 0.134 0.000 1.339 478 S CA -1.062 57.231 58.200 0.154 0.000 1.028 478 S CB 1.122 64.389 63.200 0.113 0.000 0.906 478 S HN 0.540 nan 8.310 nan 0.000 0.528 479 P HA 0.003 nan 4.420 nan 0.000 0.218 479 P C 1.613 178.949 177.300 0.059 0.000 1.149 479 P CA 1.658 64.802 63.100 0.073 0.000 0.817 479 P CB -0.591 31.143 31.700 0.058 0.000 0.785 480 G N 0.439 109.271 108.800 0.052 0.000 2.418 480 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.217 480 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.217 480 G C 1.696 176.619 174.900 0.037 0.000 1.158 480 G CA 0.881 46.002 45.100 0.034 0.000 0.771 480 G HN 0.287 nan 8.290 nan 0.000 0.545 481 E N 0.681 120.921 120.200 0.068 0.000 2.047 481 E HA -0.034 4.313 4.350 -0.004 0.000 0.191 481 E C 2.441 179.077 176.600 0.059 0.000 0.987 481 E CA 0.754 57.205 56.400 0.085 0.000 0.799 481 E CB -0.390 29.417 29.700 0.178 0.000 0.752 481 E HN 0.486 nan 8.360 nan 0.000 0.449 482 I N 0.880 121.491 120.570 0.067 0.000 2.226 482 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 482 I C 1.874 178.006 176.117 0.024 0.000 1.100 482 I CA 1.058 62.381 61.300 0.038 0.000 1.374 482 I CB -0.430 37.606 38.000 0.061 0.000 1.057 482 I HN 0.156 nan 8.210 nan 0.000 0.413 483 N N 0.734 119.451 118.700 0.028 0.000 2.188 483 N HA -0.186 4.551 4.740 -0.004 0.000 0.184 483 N C 1.892 177.401 175.510 -0.001 0.000 1.018 483 N CA 1.074 54.133 53.050 0.016 0.000 0.858 483 N CB -0.407 38.091 38.487 0.019 0.000 0.989 483 N HN 0.358 nan 8.380 nan 0.000 0.426 484 R N 0.886 121.380 120.500 -0.010 0.000 2.075 484 R HA -0.022 4.316 4.340 -0.004 0.000 0.232 484 R C 1.876 178.138 176.300 -0.064 0.000 1.126 484 R CA 0.931 57.007 56.100 -0.040 0.000 0.963 484 R CB -0.153 30.116 30.300 -0.052 0.000 0.858 484 R HN -0.055 nan 8.270 nan 0.000 0.435 485 V N 1.125 121.005 119.914 -0.056 0.000 2.295 485 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 485 V C 2.491 178.559 176.094 -0.044 0.000 1.049 485 V CA 1.958 64.213 62.300 -0.074 0.000 1.024 485 V CB -0.757 31.048 31.823 -0.030 0.000 0.648 485 V HN 0.567 nan 8.190 nan 0.000 0.447 486 A N -0.527 122.285 122.820 -0.013 0.000 1.902 486 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 486 A C 2.494 180.079 177.584 0.003 0.000 1.181 486 A CA 2.325 54.367 52.037 0.009 0.000 0.623 486 A CB -0.722 18.291 19.000 0.022 0.000 0.818 486 A HN 0.504 nan 8.150 nan 0.000 0.443 487 S N -0.933 114.762 115.700 -0.008 0.000 2.356 487 S HA -0.198 4.269 4.470 -0.004 0.000 0.223 487 S C 1.965 176.556 174.600 -0.015 0.000 1.032 487 S CA 1.419 59.615 58.200 -0.006 0.000 1.005 487 S CB -0.704 62.489 63.200 -0.011 0.000 0.867 487 S HN 0.721 nan 8.310 nan 0.000 0.449 488 C N 1.676 120.950 119.300 -0.043 0.000 2.413 488 C HA -0.031 4.427 4.460 -0.004 0.000 0.276 488 C C 2.489 177.455 174.990 -0.039 0.000 1.248 488 C CA 0.511 59.494 59.018 -0.059 0.000 1.742 488 C CB -1.623 26.043 27.740 -0.123 0.000 2.017 488 C HN 0.537 nan 8.230 nan 0.000 0.481 489 L N 0.188 121.394 121.223 -0.029 0.000 2.046 489 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 489 L C 2.850 179.714 176.870 -0.009 0.000 1.077 489 L CA 1.632 56.469 54.840 -0.004 0.000 0.747 489 L CB -0.809 41.275 42.059 0.041 0.000 0.896 489 L HN 0.385 nan 8.230 nan 0.000 0.432 490 R N 0.399 120.904 120.500 0.008 0.000 2.070 490 R HA -0.200 4.137 4.340 -0.004 0.000 0.233 490 R C 2.378 178.707 176.300 0.049 0.000 1.137 490 R CA 1.624 57.737 56.100 0.023 0.000 0.945 490 R CB -0.345 29.978 30.300 0.038 0.000 0.845 490 R HN 0.257 nan 8.270 nan 0.000 0.430 491 K N 1.086 121.519 120.400 0.056 0.000 2.044 491 K HA -0.173 4.145 4.320 -0.004 0.000 0.210 491 K C 1.817 178.519 176.600 0.170 0.000 1.049 491 K CA 1.520 57.869 56.287 0.103 0.000 0.927 491 K CB -0.088 32.443 32.500 0.052 0.000 0.713 491 K HN 0.166 nan 8.250 nan 0.000 0.443 492 L N -0.592 120.653 121.223 0.037 0.000 2.509 492 L HA 0.124 4.461 4.340 -0.004 0.000 0.222 492 L C 1.043 177.724 176.870 -0.314 0.000 1.123 492 L CA 0.457 55.291 54.840 -0.012 0.000 0.856 492 L CB 0.104 42.154 42.059 -0.015 0.000 0.985 492 L HN 0.629 nan 8.230 nan 0.000 0.456 493 G N 1.258 109.732 108.800 -0.544 0.000 2.182 493 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.248 493 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.248 493 G C 0.131 174.873 174.900 -0.263 0.000 1.042 493 G CA 0.271 44.899 45.100 -0.787 0.000 0.775 493 G HN 0.265 nan 8.290 nan 0.000 0.501 494 V N -2.108 117.749 119.914 -0.095 0.000 2.539 494 V HA 0.846 4.964 4.120 -0.004 0.000 0.292 494 V C -1.581 174.596 176.094 0.138 0.000 1.045 494 V CA -2.613 59.728 62.300 0.068 0.000 0.945 494 V CB 1.554 33.447 31.823 0.117 0.000 0.993 494 V HN 0.053 nan 8.190 nan 0.000 0.464 495 P HA 0.163 nan 4.420 nan 0.000 0.265 495 P C -2.517 174.921 177.300 0.230 0.000 1.187 495 P CA -0.411 62.741 63.100 0.087 0.000 0.766 495 P CB -0.235 31.361 31.700 -0.174 0.000 0.820 496 P HA 0.032 nan 4.420 nan 0.000 0.270 496 P C 0.895 178.361 177.300 0.277 0.000 1.223 496 P CA 0.010 63.211 63.100 0.169 0.000 0.785 496 P CB 0.726 32.477 31.700 0.086 0.000 0.923 497 L N 0.136 121.529 121.223 0.284 0.000 2.263 497 L HA -0.232 4.105 4.340 -0.004 0.000 0.216 497 L C 2.555 179.601 176.870 0.293 0.000 1.111 497 L CA 1.571 56.611 54.840 0.332 0.000 0.773 497 L CB -0.646 41.520 42.059 0.180 0.000 0.906 497 L HN 0.338 nan 8.230 nan 0.000 0.439 498 R N -0.596 120.013 120.500 0.183 0.000 2.090 498 R HA -0.069 4.269 4.340 -0.004 0.000 0.228 498 R C 2.173 178.545 176.300 0.119 0.000 1.110 498 R CA 0.879 57.065 56.100 0.143 0.000 0.973 498 R CB -0.947 29.398 30.300 0.075 0.000 0.869 498 R HN 0.111 nan 8.270 nan 0.000 0.440 499 V N -0.953 118.975 119.914 0.023 0.000 2.407 499 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 499 V C 1.584 177.588 176.094 -0.150 0.000 1.055 499 V CA 1.537 63.763 62.300 -0.124 0.000 1.049 499 V CB -0.502 31.133 31.823 -0.313 0.000 0.662 499 V HN 0.375 nan 8.190 nan 0.000 0.455 500 W N 0.026 121.431 121.300 0.175 0.000 2.418 500 W HA -0.037 4.619 4.660 -0.005 0.000 0.292 500 W C 2.714 179.433 176.519 0.334 0.000 1.213 500 W CA 1.194 58.680 57.345 0.234 0.000 1.283 500 W CB -0.286 29.308 29.460 0.223 0.000 1.119 500 W HN 0.028 nan 8.180 nan 0.000 0.542 501 R N -0.189 120.628 120.500 0.529 0.000 2.096 501 R HA -0.235 4.103 4.340 -0.004 0.000 0.235 501 R C 2.087 178.519 176.300 0.221 0.000 1.127 501 R CA 2.099 58.485 56.100 0.476 0.000 0.968 501 R CB -0.618 29.931 30.300 0.416 0.000 0.861 501 R HN 0.257 nan 8.270 nan 0.000 0.440 502 H N 0.361 119.484 119.070 0.088 0.000 2.326 502 H HA 0.005 4.558 4.556 -0.004 0.000 0.301 502 H C 1.963 177.273 175.328 -0.029 0.000 1.081 502 H CA 2.009 58.057 56.048 0.000 0.000 1.334 502 H CB 0.075 29.820 29.762 -0.028 0.000 1.385 502 H HN 0.121 nan 8.280 nan 0.000 0.504 503 R N -0.135 120.322 120.500 -0.071 0.000 2.096 503 R HA -0.067 4.271 4.340 -0.004 0.000 0.235 503 R C 2.494 178.725 176.300 -0.116 0.000 1.127 503 R CA 1.034 57.052 56.100 -0.136 0.000 0.968 503 R CB -0.289 29.976 30.300 -0.059 0.000 0.861 503 R HN 0.404 nan 8.270 nan 0.000 0.440 504 A N 1.103 123.915 122.820 -0.013 0.000 1.969 504 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 504 A C 2.031 179.395 177.584 -0.368 0.000 1.169 504 A CA 0.996 52.933 52.037 -0.168 0.000 0.635 504 A CB -0.272 18.684 19.000 -0.073 0.000 0.810 504 A HN 0.201 nan 8.150 nan 0.000 0.445 505 R N -0.680 119.644 120.500 -0.292 0.000 2.096 505 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 505 R C 2.600 178.733 176.300 -0.279 0.000 1.127 505 R CA 1.410 57.343 56.100 -0.278 0.000 0.968 505 R CB -0.326 29.855 30.300 -0.199 0.000 0.861 505 R HN 0.555 nan 8.270 nan 0.000 0.440 506 S N 0.154 115.675 115.700 -0.298 0.000 2.345 506 S HA -0.095 4.372 4.470 -0.004 0.000 0.220 506 S C 2.032 176.481 174.600 -0.252 0.000 1.031 506 S CA 1.176 59.223 58.200 -0.255 0.000 0.996 506 S CB -0.134 62.911 63.200 -0.258 0.000 0.882 506 S HN 0.107 nan 8.310 nan 0.000 0.445 507 V N 2.562 122.287 119.914 -0.315 0.000 2.282 507 V HA -0.197 3.920 4.120 -0.004 0.000 0.249 507 V C 2.715 178.544 176.094 -0.441 0.000 1.057 507 V CA 2.392 64.464 62.300 -0.380 0.000 1.032 507 V CB -0.823 30.662 31.823 -0.563 0.000 0.645 507 V HN 0.515 nan 8.190 nan 0.000 0.447 508 R N 0.118 120.299 120.500 -0.531 0.000 2.073 508 R HA -0.173 4.165 4.340 -0.004 0.000 0.234 508 R C 2.310 178.487 176.300 -0.204 0.000 1.134 508 R CA 1.747 57.627 56.100 -0.366 0.000 0.952 508 R CB -0.491 29.630 30.300 -0.299 0.000 0.850 508 R HN 0.478 nan 8.270 nan 0.000 0.433 509 A N 1.208 123.914 122.820 -0.190 0.000 1.883 509 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 509 A C 2.192 179.715 177.584 -0.101 0.000 1.186 509 A CA 1.594 53.554 52.037 -0.129 0.000 0.624 509 A CB -0.497 18.429 19.000 -0.124 0.000 0.822 509 A HN 0.397 nan 8.150 nan 0.000 0.444 510 R N -0.663 119.770 120.500 -0.112 0.000 2.096 510 R HA -0.050 4.287 4.340 -0.004 0.000 0.235 510 R C 2.020 178.293 176.300 -0.045 0.000 1.127 510 R CA 1.437 57.493 56.100 -0.074 0.000 0.968 510 R CB -0.485 29.770 30.300 -0.075 0.000 0.861 510 R HN 0.520 nan 8.270 nan 0.000 0.440 511 L N -0.049 121.142 121.223 -0.055 0.000 2.072 511 L HA -0.155 4.183 4.340 -0.004 0.000 0.205 511 L C 2.092 178.959 176.870 -0.005 0.000 1.079 511 L CA 0.648 55.485 54.840 -0.005 0.000 0.752 511 L CB -0.305 41.756 42.059 0.003 0.000 0.906 511 L HN 0.114 nan 8.230 nan 0.000 0.436 512 L N -0.531 120.673 121.223 -0.032 0.000 2.083 512 L HA -0.175 4.163 4.340 -0.004 0.000 0.209 512 L C 2.651 179.509 176.870 -0.019 0.000 1.083 512 L CA 1.493 56.317 54.840 -0.027 0.000 0.752 512 L CB -0.729 41.302 42.059 -0.047 0.000 0.899 512 L HN 0.108 nan 8.230 nan 0.000 0.433 513 S N -1.032 114.653 115.700 -0.025 0.000 2.440 513 S HA -0.213 4.254 4.470 -0.004 0.000 0.238 513 S C 1.784 176.380 174.600 -0.007 0.000 1.010 513 S CA 1.019 59.208 58.200 -0.019 0.000 0.972 513 S CB -0.207 62.978 63.200 -0.025 0.000 0.774 513 S HN 0.566 nan 8.310 nan 0.000 0.501 514 Q N 0.122 119.924 119.800 0.002 0.000 2.398 514 Q HA 0.270 4.608 4.340 -0.004 0.000 0.204 514 Q C 1.317 177.327 176.000 0.016 0.000 0.932 514 Q CA 0.260 56.070 55.803 0.012 0.000 0.916 514 Q CB 0.074 28.827 28.738 0.025 0.000 1.024 514 Q HN 0.526 nan 8.270 nan 0.000 0.504 515 G N 0.438 109.247 108.800 0.014 0.000 2.749 515 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.242 515 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.242 515 G C 0.463 175.379 174.900 0.026 0.000 1.364 515 G CA -0.239 44.871 45.100 0.016 0.000 0.888 515 G HN 0.748 nan 8.290 nan 0.000 0.566 516 G N -1.199 107.616 108.800 0.026 0.000 2.564 516 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.273 516 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.273 516 G C 1.202 176.126 174.900 0.039 0.000 1.242 516 G CA 1.298 46.416 45.100 0.030 0.000 0.951 516 G HN 1.503 nan 8.290 nan 0.000 0.564 517 R N 0.186 120.712 120.500 0.044 0.000 2.096 517 R HA 0.030 4.367 4.340 -0.004 0.000 0.235 517 R C 3.104 179.450 176.300 0.077 0.000 1.127 517 R CA 2.275 58.407 56.100 0.053 0.000 0.968 517 R CB -1.382 28.952 30.300 0.057 0.000 0.861 517 R HN 0.882 nan 8.270 nan 0.000 0.440 518 A N 1.434 124.304 122.820 0.083 0.000 1.902 518 A HA -0.054 4.263 4.320 -0.004 0.000 0.217 518 A C 2.426 180.059 177.584 0.082 0.000 1.181 518 A CA 1.768 53.869 52.037 0.107 0.000 0.623 518 A CB -0.538 18.518 19.000 0.094 0.000 0.818 518 A HN 0.337 nan 8.150 nan 0.000 0.443 519 A N -1.057 121.797 122.820 0.055 0.000 1.933 519 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 519 A C 2.285 179.900 177.584 0.053 0.000 1.175 519 A CA 2.254 54.313 52.037 0.037 0.000 0.628 519 A CB -1.258 17.756 19.000 0.025 0.000 0.814 519 A HN 0.424 nan 8.150 nan 0.000 0.444 520 T N -0.769 113.829 114.554 0.074 0.000 2.720 520 T HA -0.203 4.145 4.350 -0.004 0.000 0.268 520 T C 1.895 176.666 174.700 0.118 0.000 1.037 520 T CA 1.626 63.799 62.100 0.121 0.000 1.144 520 T CB -0.677 68.227 68.868 0.060 0.000 0.864 520 T HN 0.580 nan 8.240 nan 0.000 0.444 521 C N 1.234 120.576 119.300 0.070 0.000 2.429 521 C HA 0.028 4.485 4.460 -0.004 0.000 0.277 521 C C 3.082 178.093 174.990 0.036 0.000 1.262 521 C CA 0.526 59.558 59.018 0.023 0.000 1.733 521 C CB -1.519 26.264 27.740 0.070 0.000 2.010 521 C HN 0.740 nan 8.230 nan 0.000 0.483 522 G N 0.042 108.883 108.800 0.068 0.000 2.421 522 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.216 522 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.216 522 G C 1.638 176.550 174.900 0.019 0.000 1.171 522 G CA 1.100 46.247 45.100 0.079 0.000 0.775 522 G HN 0.628 nan 8.290 nan 0.000 0.543 523 K N -0.754 119.624 120.400 -0.038 0.000 2.002 523 K HA -0.120 4.198 4.320 -0.004 0.000 0.209 523 K C 2.253 178.654 176.600 -0.332 0.000 1.048 523 K CA 1.415 57.592 56.287 -0.183 0.000 0.930 523 K CB -0.281 32.088 32.500 -0.219 0.000 0.714 523 K HN 0.422 nan 8.250 nan 0.000 0.438 524 Y N 0.637 120.766 120.300 -0.286 0.000 2.231 524 Y HA 0.006 4.554 4.550 -0.004 0.000 0.294 524 Y C 2.079 177.719 175.900 -0.433 0.000 1.120 524 Y CA 0.722 58.491 58.100 -0.553 0.000 1.141 524 Y CB -0.149 37.633 38.460 -1.129 0.000 1.022 524 Y HN -0.057 nan 8.280 nan 0.000 0.523 525 L N -1.706 119.378 121.223 -0.232 0.000 2.201 525 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 525 L C 0.804 177.378 176.870 -0.494 0.000 1.105 525 L CA 1.414 56.057 54.840 -0.327 0.000 0.775 525 L CB -0.363 41.318 42.059 -0.630 0.000 0.913 525 L HN 0.198 nan 8.230 nan 0.000 0.440 526 F N -1.377 118.523 119.950 -0.083 0.000 2.698 526 F HA 0.154 4.679 4.527 -0.005 0.000 0.304 526 F C 1.845 177.364 175.800 -0.469 0.000 1.108 526 F CA -0.276 57.504 58.000 -0.366 0.000 1.263 526 F CB -0.377 38.383 39.000 -0.400 0.000 1.013 526 F HN 0.056 nan 8.300 nan 0.000 0.532 527 N N 1.580 120.222 118.700 -0.096 0.000 2.258 527 N HA -0.210 4.528 4.740 -0.004 0.000 0.187 527 N C 1.907 177.406 175.510 -0.018 0.000 1.012 527 N CA 1.874 54.878 53.050 -0.076 0.000 0.870 527 N CB -0.180 38.280 38.487 -0.044 0.000 0.977 527 N HN 0.629 nan 8.380 nan 0.000 0.434 528 W N 0.303 121.637 121.300 0.058 0.000 2.425 528 W HA 0.085 4.742 4.660 -0.004 0.000 0.277 528 W C 1.656 178.230 176.519 0.092 0.000 1.231 528 W CA 0.649 58.039 57.345 0.075 0.000 1.248 528 W CB -0.782 28.732 29.460 0.090 0.000 1.117 528 W HN 0.024 nan 8.180 nan 0.000 0.568 529 A N 1.954 124.366 122.820 -0.681 0.000 2.067 529 A HA 0.105 4.422 4.320 -0.004 0.000 0.217 529 A C 1.544 178.995 177.584 -0.221 0.000 1.156 529 A CA 1.183 52.849 52.037 -0.619 0.000 0.683 529 A CB -1.121 17.245 19.000 -1.056 0.000 0.808 529 A HN 0.163 nan 8.150 nan 0.000 0.455 530 V N 0.000 119.812 119.914 -0.170 0.000 2.409 530 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 530 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 530 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 530 V HN 0.000 nan 8.190 nan 0.000 0.556