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 3ojj_1_C DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QAS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.587 176.600 -0.022 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 5 I N 5.004 125.564 120.570 -0.016 0.000 2.436 5 I HA 0.243 4.415 4.170 0.003 0.000 0.289 5 I C -1.888 174.221 176.117 -0.013 0.000 1.083 5 I CA -1.829 59.454 61.300 -0.028 0.000 1.372 5 I CB 0.367 38.348 38.000 -0.032 0.000 1.408 5 I HN 0.072 nan 8.210 nan 0.000 0.516 6 P HA 0.093 nan 4.420 nan 0.000 0.275 6 P C -0.829 176.431 177.300 -0.068 0.000 1.228 6 P CA -0.625 62.446 63.100 -0.050 0.000 0.786 6 P CB 0.859 32.519 31.700 -0.067 0.000 0.927 7 K N 3.771 124.139 120.400 -0.053 0.000 2.349 7 K HA 0.257 4.579 4.320 0.003 0.000 0.289 7 K C -2.071 174.445 176.600 -0.139 0.000 1.064 7 K CA -1.640 54.607 56.287 -0.067 0.000 0.947 7 K CB -0.290 32.201 32.500 -0.016 0.000 1.007 7 K HN 0.313 nan 8.250 nan 0.000 0.478 8 P HA -0.094 nan 4.420 nan 0.000 0.268 8 P C 0.591 177.802 177.300 -0.147 0.000 1.205 8 P CA -0.295 62.613 63.100 -0.320 0.000 0.771 8 P CB 0.974 32.231 31.700 -0.738 0.000 0.858 9 V N 2.428 122.282 119.914 -0.101 0.000 2.515 9 V HA -0.085 4.037 4.120 0.003 0.000 0.250 9 V C 0.970 177.052 176.094 -0.020 0.000 1.058 9 V CA 1.640 63.913 62.300 -0.046 0.000 1.064 9 V CB -0.962 30.839 31.823 -0.037 0.000 0.675 9 V HN 0.714 nan 8.190 nan 0.000 0.461 10 A N 2.506 125.308 122.820 -0.030 0.000 2.540 10 A HA 0.321 4.643 4.320 0.003 0.000 0.239 10 A C -1.997 175.661 177.584 0.123 0.000 1.061 10 A CA -0.551 51.505 52.037 0.032 0.000 0.758 10 A CB -0.537 18.483 19.000 0.034 0.000 0.991 10 A HN 0.475 nan 8.150 nan 0.000 0.502 11 P HA 0.270 nan 4.420 nan 0.000 0.271 11 P C -0.081 177.243 177.300 0.040 0.000 1.216 11 P CA 0.168 63.304 63.100 0.061 0.000 0.776 11 P CB 0.718 32.420 31.700 0.002 0.000 0.881 12 A N 5.978 128.746 122.820 -0.087 0.000 2.445 12 A HA 0.361 4.683 4.320 0.003 0.000 0.242 12 A C -1.811 175.552 177.584 -0.368 0.000 1.075 12 A CA -1.095 50.650 52.037 -0.487 0.000 0.777 12 A CB -1.199 17.493 19.000 -0.514 0.000 1.013 12 A HN 0.455 nan 8.150 nan 0.000 0.493 13 P HA 0.056 nan 4.420 nan 0.000 0.269 13 P C -0.822 176.319 177.300 -0.266 0.000 1.209 13 P CA -0.125 62.786 63.100 -0.316 0.000 0.776 13 P CB 0.551 32.010 31.700 -0.402 0.000 0.876 14 D N 2.683 122.978 120.400 -0.175 0.000 2.374 14 D HA 0.202 4.844 4.640 0.003 0.000 0.240 14 D C -0.204 176.022 176.300 -0.123 0.000 1.229 14 D CA -0.245 53.664 54.000 -0.151 0.000 0.895 14 D CB -0.539 40.197 40.800 -0.106 0.000 1.046 14 D HN 0.197 nan 8.370 nan 0.000 0.498 15 I N 4.792 125.255 120.570 -0.177 0.000 2.365 15 I HA 0.069 4.241 4.170 0.003 0.000 0.291 15 I C 1.542 177.574 176.117 -0.142 0.000 1.004 15 I CA -0.560 60.659 61.300 -0.135 0.000 1.311 15 I CB 1.644 39.490 38.000 -0.257 0.000 1.401 15 I HN 0.319 nan 8.210 nan 0.000 0.491 16 L N 6.107 127.297 121.223 -0.056 0.000 2.145 16 L HA 0.173 4.515 4.340 0.003 0.000 0.201 16 L C 0.643 177.493 176.870 -0.033 0.000 1.075 16 L CA 0.694 55.511 54.840 -0.037 0.000 0.773 16 L CB -0.142 41.920 42.059 0.004 0.000 0.936 16 L HN 0.694 nan 8.230 nan 0.000 0.451 17 R N -1.647 118.859 120.500 0.011 0.000 2.829 17 R HA 0.263 4.605 4.340 0.003 0.000 0.283 17 R C -0.881 175.487 176.300 0.114 0.000 1.013 17 R CA -0.836 55.288 56.100 0.041 0.000 0.848 17 R CB 0.109 30.401 30.300 -0.012 0.000 1.291 17 R HN 0.031 nan 8.270 nan 0.000 0.496 18 C N -0.027 119.277 119.300 0.005 0.000 2.657 18 C HA 0.742 5.204 4.460 0.003 0.000 0.420 18 C C 1.266 176.091 174.990 -0.274 0.000 1.323 18 C CA 0.362 59.163 59.018 -0.362 0.000 1.894 18 C CB 0.219 27.395 27.740 -0.940 0.000 2.681 18 C HN 0.935 nan 8.230 nan 0.000 0.613 19 A N 2.519 125.225 122.820 -0.190 0.000 1.917 19 A HA 0.600 4.922 4.320 0.003 0.000 0.200 19 A C 0.248 177.937 177.584 0.175 0.000 1.671 19 A CA 0.634 52.692 52.037 0.035 0.000 1.034 19 A CB 0.050 19.203 19.000 0.256 0.000 1.057 19 A HN 1.624 nan 8.150 nan 0.000 0.507 20 Y N -3.089 117.260 120.300 0.083 0.000 2.656 20 Y HA 0.754 5.306 4.550 0.004 0.000 0.334 20 Y C -0.817 175.146 175.900 0.105 0.000 1.179 20 Y CA -1.262 56.909 58.100 0.119 0.000 1.050 20 Y CB 0.653 39.237 38.460 0.206 0.000 1.308 20 Y HN 0.438 nan 8.280 nan 0.000 0.456 21 A N 1.421 124.327 122.820 0.143 0.000 2.365 21 A HA 0.604 4.926 4.320 0.003 0.000 0.318 21 A C -1.347 176.260 177.584 0.038 0.000 1.091 21 A CA -0.780 51.180 52.037 -0.127 0.000 0.763 21 A CB 1.585 20.497 19.000 -0.146 0.000 1.248 21 A HN 0.790 nan 8.150 nan 0.000 0.442 22 E N 2.628 122.786 120.200 -0.070 0.000 2.109 22 E HA 0.525 4.877 4.350 0.003 0.000 0.278 22 E C -1.438 175.066 176.600 -0.160 0.000 0.954 22 E CA -0.311 56.049 56.400 -0.066 0.000 0.779 22 E CB 0.595 30.287 29.700 -0.014 0.000 1.093 22 E HN 0.625 nan 8.360 nan 0.000 0.401 23 L N 4.716 125.829 121.223 -0.184 0.000 2.296 23 L HA 0.395 4.737 4.340 0.003 0.000 0.286 23 L C -0.340 176.463 176.870 -0.113 0.000 1.023 23 L CA -1.149 53.553 54.840 -0.230 0.000 0.812 23 L CB 1.724 43.588 42.059 -0.324 0.000 1.223 23 L HN 0.353 nan 8.230 nan 0.000 0.421 24 V N 4.090 123.976 119.914 -0.048 0.000 2.530 24 V HA 0.286 4.408 4.120 0.003 0.000 0.282 24 V C 0.267 176.437 176.094 0.127 0.000 1.048 24 V CA -0.456 61.855 62.300 0.018 0.000 0.997 24 V CB 1.447 33.278 31.823 0.013 0.000 0.987 24 V HN 0.563 nan 8.190 nan 0.000 0.477 25 V N 1.769 121.728 119.914 0.076 0.000 2.914 25 V HA 0.659 4.781 4.120 0.003 0.000 0.314 25 V C 0.644 176.755 176.094 0.029 0.000 1.084 25 V CA 0.163 62.511 62.300 0.081 0.000 0.963 25 V CB 1.729 33.607 31.823 0.092 0.000 1.025 25 V HN 0.845 nan 8.190 nan 0.000 0.432 26 T N -2.262 112.296 114.554 0.007 0.000 3.044 26 T HA 0.178 4.529 4.350 0.003 0.000 0.255 26 T C 0.388 175.086 174.700 -0.003 0.000 1.073 26 T CA 1.051 63.147 62.100 -0.007 0.000 1.125 26 T CB -0.026 68.827 68.868 -0.025 0.000 0.908 26 T HN 0.813 nan 8.240 nan 0.000 0.480 27 D N 0.419 120.820 120.400 0.002 0.000 2.421 27 D HA 0.261 4.903 4.640 0.003 0.000 0.254 27 D C 0.567 176.880 176.300 0.022 0.000 1.238 27 D CA -0.573 53.431 54.000 0.006 0.000 0.919 27 D CB 1.754 42.553 40.800 -0.003 0.000 1.152 27 D HN 0.017 nan 8.370 nan 0.000 0.552 28 L N 4.522 125.758 121.223 0.021 0.000 2.046 28 L HA -0.003 4.339 4.340 0.003 0.000 0.208 28 L C 2.186 179.080 176.870 0.040 0.000 1.077 28 L CA 2.281 57.139 54.840 0.029 0.000 0.747 28 L CB -0.446 41.623 42.059 0.016 0.000 0.896 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 A N -0.834 122.003 122.820 0.028 0.000 1.902 29 A HA -0.219 4.103 4.320 0.003 0.000 0.217 29 A C 2.317 179.926 177.584 0.042 0.000 1.181 29 A CA 1.862 53.916 52.037 0.029 0.000 0.623 29 A CB -0.453 18.557 19.000 0.016 0.000 0.818 29 A HN 0.482 nan 8.150 nan 0.000 0.443 30 K N -0.131 120.292 120.400 0.038 0.000 2.097 30 K HA -0.045 4.277 4.320 0.003 0.000 0.205 30 K C 2.315 178.965 176.600 0.084 0.000 1.050 30 K CA 1.360 57.673 56.287 0.043 0.000 0.938 30 K CB -0.197 32.310 32.500 0.013 0.000 0.718 30 K HN 0.422 nan 8.250 nan 0.000 0.442 31 S N 1.097 116.862 115.700 0.108 0.000 2.368 31 S HA -0.157 4.315 4.470 0.003 0.000 0.225 31 S C 1.915 176.699 174.600 0.307 0.000 1.030 31 S CA 1.096 59.434 58.200 0.230 0.000 0.999 31 S CB -0.175 63.167 63.200 0.235 0.000 0.844 31 S HN 0.304 nan 8.310 nan 0.000 0.459 32 R N 1.532 122.139 120.500 0.177 0.000 2.081 32 R HA -0.130 4.212 4.340 0.003 0.000 0.235 32 R C 2.167 178.535 176.300 0.115 0.000 1.131 32 R CA 1.756 57.939 56.100 0.139 0.000 0.960 32 R CB -0.423 29.917 30.300 0.067 0.000 0.856 32 R HN 0.416 nan 8.270 nan 0.000 0.436 33 N N -0.336 118.419 118.700 0.091 0.000 2.149 33 N HA -0.215 4.527 4.740 0.003 0.000 0.188 33 N C 1.533 177.076 175.510 0.055 0.000 1.019 33 N CA 1.434 54.517 53.050 0.055 0.000 0.857 33 N CB -0.238 38.278 38.487 0.048 0.000 0.997 33 N HN 0.237 nan 8.380 nan 0.000 0.426 34 F N -0.335 119.568 119.950 -0.078 0.000 2.098 34 F HA -0.037 4.493 4.527 0.004 0.000 0.294 34 F C 1.452 177.104 175.800 -0.248 0.000 1.107 34 F CA 1.359 59.237 58.000 -0.204 0.000 1.234 34 F CB -0.485 38.319 39.000 -0.327 0.000 1.002 34 F HN 0.062 nan 8.300 nan 0.000 0.472 35 Y N -0.839 119.484 120.300 0.039 0.000 2.337 35 Y HA -0.052 4.500 4.550 0.003 0.000 0.293 35 Y C 2.194 177.984 175.900 -0.183 0.000 1.123 35 Y CA 1.241 59.279 58.100 -0.103 0.000 1.201 35 Y CB -0.549 37.924 38.460 0.023 0.000 1.011 35 Y HN -0.080 nan 8.280 nan 0.000 0.545 36 V N -0.850 119.067 119.914 0.005 0.000 2.490 36 V HA -0.111 4.011 4.120 0.003 0.000 0.238 36 V C 1.582 177.604 176.094 -0.119 0.000 1.056 36 V CA 1.466 63.724 62.300 -0.070 0.000 1.075 36 V CB -0.347 31.457 31.823 -0.031 0.000 0.746 36 V HN 0.173 nan 8.190 nan 0.000 0.479 37 D N 0.397 120.743 120.400 -0.091 0.000 2.123 37 D HA -0.081 4.561 4.640 0.003 0.000 0.200 37 D C 2.120 178.334 176.300 -0.143 0.000 0.976 37 D CA 1.193 55.135 54.000 -0.095 0.000 0.831 37 D CB -0.064 40.704 40.800 -0.054 0.000 0.974 37 D HN 0.280 nan 8.370 nan 0.000 0.469 38 V N 0.878 120.670 119.914 -0.204 0.000 2.273 38 V HA -0.100 4.022 4.120 0.003 0.000 0.242 38 V C 2.493 178.392 176.094 -0.325 0.000 1.035 38 V CA 1.025 63.161 62.300 -0.273 0.000 1.013 38 V CB -0.306 31.295 31.823 -0.371 0.000 0.652 38 V HN 0.130 nan 8.190 nan 0.000 0.452 39 L N 0.079 121.048 121.223 -0.422 0.000 2.446 39 L HA 0.297 4.639 4.340 0.003 0.000 0.219 39 L C 1.766 178.450 176.870 -0.310 0.000 1.116 39 L CA 0.932 55.535 54.840 -0.396 0.000 0.844 39 L CB -0.386 41.378 42.059 -0.491 0.000 0.970 39 L HN 0.616 nan 8.230 nan 0.000 0.457 40 G N 0.826 109.457 108.800 -0.280 0.000 2.143 40 G HA2 -0.271 3.691 3.960 0.003 0.000 0.248 40 G HA3 -0.271 3.691 3.960 0.003 0.000 0.248 40 G C 0.263 174.908 174.900 -0.425 0.000 0.991 40 G CA -0.166 44.750 45.100 -0.307 0.000 0.689 40 G HN 0.198 nan 8.290 nan 0.000 0.522 41 L N 0.950 121.975 121.223 -0.331 0.000 2.483 41 L HA 0.274 4.616 4.340 0.003 0.000 0.275 41 L C 1.006 177.658 176.870 -0.362 0.000 1.220 41 L CA -0.386 54.274 54.840 -0.300 0.000 0.833 41 L CB 0.331 42.280 42.059 -0.182 0.000 1.102 41 L HN 0.211 nan 8.230 nan 0.000 0.490 42 H N 1.387 120.457 119.070 -0.001 0.000 2.489 42 H HA 0.223 4.780 4.556 0.003 0.000 0.322 42 H C -0.575 174.758 175.328 0.009 0.000 1.091 42 H CA -0.704 55.355 56.048 0.017 0.000 1.291 42 H CB 1.581 31.369 29.762 0.043 0.000 1.436 42 H HN 0.209 nan 8.280 nan 0.000 0.480 43 V N 3.407 123.376 119.914 0.091 0.000 2.439 43 V HA -0.052 4.070 4.120 0.003 0.000 0.271 43 V C 1.029 177.154 176.094 0.052 0.000 1.040 43 V CA 0.299 62.634 62.300 0.058 0.000 1.002 43 V CB 1.018 32.856 31.823 0.026 0.000 1.000 43 V HN 0.829 nan 8.190 nan 0.000 0.477 44 S N 3.424 119.143 115.700 0.031 0.000 2.486 44 S HA 0.203 4.675 4.470 0.003 0.000 0.220 44 S C -0.178 174.452 174.600 0.051 0.000 1.011 44 S CA 0.317 58.471 58.200 -0.077 0.000 0.921 44 S CB 0.090 63.059 63.200 -0.385 0.000 0.785 44 S HN 0.755 nan 8.310 nan 0.000 0.517 45 Y N 1.070 121.373 120.300 0.005 0.000 2.583 45 Y HA 0.385 4.937 4.550 0.003 0.000 0.330 45 Y C -1.939 174.046 175.900 0.142 0.000 1.185 45 Y CA -1.199 56.916 58.100 0.026 0.000 1.107 45 Y CB 0.645 39.037 38.460 -0.115 0.000 1.344 45 Y HN 0.181 nan 8.280 nan 0.000 0.463 46 E N 3.243 122.974 120.200 -0.781 0.000 2.392 46 E HA 0.624 4.976 4.350 0.003 0.000 0.279 46 E C -2.000 174.249 176.600 -0.585 0.000 0.964 46 E CA -0.855 55.296 56.400 -0.414 0.000 0.777 46 E CB 3.116 32.724 29.700 -0.155 0.000 1.249 46 E HN 0.494 nan 8.360 nan 0.000 0.449 47 D N 0.386 120.675 120.400 -0.184 0.000 2.958 47 D HA 0.086 4.728 4.640 0.003 0.000 0.306 47 D C 0.611 176.903 176.300 -0.013 0.000 1.226 47 D CA -0.525 53.425 54.000 -0.083 0.000 1.032 47 D CB -0.029 40.801 40.800 0.051 0.000 1.400 47 D HN 0.451 nan 8.370 nan 0.000 0.587 48 E N -0.314 119.893 120.200 0.012 0.000 2.482 48 E HA -0.028 4.324 4.350 0.003 0.000 0.196 48 E C 0.225 176.839 176.600 0.023 0.000 1.047 48 E CA 0.557 56.965 56.400 0.013 0.000 0.869 48 E CB -0.299 29.410 29.700 0.014 0.000 0.836 48 E HN 0.361 nan 8.360 nan 0.000 0.520 49 N N 0.275 119.001 118.700 0.043 0.000 2.397 49 N HA 0.075 4.817 4.740 0.003 0.000 0.190 49 N C 0.109 175.637 175.510 0.029 0.000 1.099 49 N CA 0.260 53.334 53.050 0.040 0.000 0.876 49 N CB 0.853 39.372 38.487 0.054 0.000 1.143 49 N HN 0.185 nan 8.380 nan 0.000 0.468 50 Q N 0.156 119.988 119.800 0.054 0.000 2.416 50 Q HA 0.571 4.913 4.340 0.003 0.000 0.281 50 Q C -1.225 174.791 176.000 0.026 0.000 1.067 50 Q CA -0.466 55.338 55.803 0.002 0.000 0.809 50 Q CB 3.081 31.833 28.738 0.025 0.000 1.418 50 Q HN -0.001 nan 8.270 nan 0.000 0.411 51 I N 1.421 121.938 120.570 -0.089 0.000 2.498 51 I HA 0.390 4.562 4.170 0.003 0.000 0.290 51 I C -1.407 174.622 176.117 -0.146 0.000 1.032 51 I CA -0.764 60.523 61.300 -0.021 0.000 1.073 51 I CB 1.407 39.388 38.000 -0.031 0.000 1.251 51 I HN 0.527 nan 8.210 nan 0.000 0.426 52 Y N 6.355 126.637 120.300 -0.031 0.000 2.328 52 Y HA 0.654 5.206 4.550 0.003 0.000 0.337 52 Y C -0.364 175.511 175.900 -0.041 0.000 0.966 52 Y CA -0.628 57.431 58.100 -0.068 0.000 1.136 52 Y CB 1.484 39.962 38.460 0.029 0.000 1.170 52 Y HN 0.269 nan 8.280 nan 0.000 0.470 53 L N 4.900 126.169 121.223 0.077 0.000 2.370 53 L HA 0.737 5.079 4.340 0.003 0.000 0.266 53 L C -0.576 176.367 176.870 0.121 0.000 1.002 53 L CA -1.104 53.775 54.840 0.066 0.000 0.818 53 L CB 2.563 44.617 42.059 -0.008 0.000 1.325 53 L HN 0.638 nan 8.230 nan 0.000 0.418 54 R N 0.142 120.715 120.500 0.123 0.000 2.836 54 R HA 0.737 5.079 4.340 0.003 0.000 0.269 54 R C -0.797 175.622 176.300 0.199 0.000 1.010 54 R CA -0.696 55.495 56.100 0.152 0.000 0.930 54 R CB 1.851 32.203 30.300 0.087 0.000 1.218 54 R HN 0.633 nan 8.270 nan 0.000 0.473 55 S N 0.522 116.353 115.700 0.218 0.000 2.645 55 S HA 0.161 4.633 4.470 0.003 0.000 0.266 55 S C 0.652 175.418 174.600 0.277 0.000 1.258 55 S CA -0.754 57.601 58.200 0.259 0.000 0.990 55 S CB 0.455 63.826 63.200 0.286 0.000 0.967 55 S HN 0.590 nan 8.310 nan 0.000 0.556 56 F N 1.235 121.264 119.950 0.132 0.000 2.161 56 F HA -0.001 4.527 4.527 0.002 0.000 0.300 56 F C 2.068 177.896 175.800 0.046 0.000 1.089 56 F CA 1.701 59.731 58.000 0.050 0.000 1.282 56 F CB -0.308 38.768 39.000 0.128 0.000 1.010 56 F HN 0.752 nan 8.300 nan 0.000 0.485 57 E N -0.458 119.830 120.200 0.147 0.000 2.476 57 E HA 0.001 4.353 4.350 0.003 0.000 0.196 57 E C 0.072 176.699 176.600 0.045 0.000 1.029 57 E CA -0.160 56.280 56.400 0.067 0.000 0.896 57 E CB 0.144 29.940 29.700 0.159 0.000 1.012 57 E HN 0.183 nan 8.360 nan 0.000 0.475 58 E N 0.445 120.666 120.200 0.035 0.000 2.331 58 E HA 0.057 4.409 4.350 0.003 0.000 0.272 58 E C -0.007 176.587 176.600 -0.010 0.000 1.036 58 E CA -0.266 56.129 56.400 -0.009 0.000 0.864 58 E CB 0.456 30.141 29.700 -0.026 0.000 1.035 58 E HN 0.126 nan 8.360 nan 0.000 0.408 59 F N 4.065 123.940 119.950 -0.124 0.000 2.752 59 F HA 0.337 4.866 4.527 0.003 0.000 0.310 59 F C 0.567 176.248 175.800 -0.198 0.000 1.097 59 F CA -0.680 57.215 58.000 -0.175 0.000 1.238 59 F CB -0.519 38.331 39.000 -0.250 0.000 1.061 59 F HN 0.374 nan 8.300 nan 0.000 0.591 60 I N -0.495 119.477 120.570 -0.996 0.000 3.138 60 I HA 0.097 4.269 4.170 0.003 0.000 0.288 60 I C 2.073 178.039 176.117 -0.251 0.000 1.148 60 I CA -0.327 60.628 61.300 -0.576 0.000 1.315 60 I CB 0.327 38.014 38.000 -0.521 0.000 1.426 60 I HN 0.159 nan 8.210 nan 0.000 0.615 61 H N 2.589 121.487 119.070 -0.286 0.000 2.352 61 H HA -0.118 4.440 4.556 0.004 0.000 0.299 61 H C -0.120 175.163 175.328 -0.075 0.000 1.097 61 H CA 2.027 57.971 56.048 -0.173 0.000 1.311 61 H CB 0.176 29.826 29.762 -0.186 0.000 1.377 61 H HN 0.824 nan 8.280 nan 0.000 0.504 62 H N -2.963 116.084 119.070 -0.038 0.000 3.014 62 H HA 0.168 4.726 4.556 0.003 0.000 0.337 62 H C -0.670 174.674 175.328 0.027 0.000 1.320 62 H CA -0.613 55.421 56.048 -0.023 0.000 1.128 62 H CB 0.559 30.355 29.762 0.058 0.000 1.862 62 H HN 0.046 nan 8.280 nan 0.000 0.536 63 N N -0.332 118.530 118.700 0.271 0.000 2.227 63 N HA 0.181 4.923 4.740 0.003 0.000 0.196 63 N C -0.645 175.097 175.510 0.387 0.000 1.142 63 N CA 0.015 53.254 53.050 0.315 0.000 0.887 63 N CB 1.036 39.720 38.487 0.328 0.000 1.022 63 N HN 0.246 nan 8.380 nan 0.000 0.500 64 L N 0.837 122.239 121.223 0.300 0.000 2.493 64 L HA 0.493 4.835 4.340 0.003 0.000 0.265 64 L C -1.778 175.032 176.870 -0.101 0.000 0.954 64 L CA -0.804 54.120 54.840 0.140 0.000 0.844 64 L CB 1.984 44.098 42.059 0.092 0.000 1.302 64 L HN -0.304 nan 8.230 nan 0.000 0.405 65 V N 5.713 125.503 119.914 -0.207 0.000 2.448 65 V HA 0.516 4.638 4.120 0.003 0.000 0.295 65 V C -0.316 175.567 176.094 -0.350 0.000 1.025 65 V CA -0.559 61.443 62.300 -0.496 0.000 0.859 65 V CB 1.683 33.083 31.823 -0.706 0.000 0.988 65 V HN 0.587 nan 8.190 nan 0.000 0.431 66 L N 4.318 125.331 121.223 -0.351 0.000 2.272 66 L HA 0.634 4.976 4.340 0.003 0.000 0.289 66 L C 0.035 176.791 176.870 -0.191 0.000 1.032 66 L CA -0.072 54.633 54.840 -0.225 0.000 0.810 66 L CB 1.608 43.567 42.059 -0.168 0.000 1.205 66 L HN 0.582 nan 8.230 nan 0.000 0.422 67 T N 2.576 117.054 114.554 -0.126 0.000 2.812 67 T HA 0.224 4.576 4.350 0.003 0.000 0.282 67 T C -0.244 174.435 174.700 -0.035 0.000 0.990 67 T CA -0.692 61.356 62.100 -0.086 0.000 0.960 67 T CB 1.805 70.625 68.868 -0.080 0.000 0.948 67 T HN 0.408 nan 8.240 nan 0.000 0.438 68 K N 2.087 122.476 120.400 -0.017 0.000 2.401 68 K HA 0.510 4.832 4.320 0.003 0.000 0.278 68 K C 0.210 176.811 176.600 0.000 0.000 1.018 68 K CA -0.029 56.258 56.287 -0.002 0.000 0.981 68 K CB 0.164 32.666 32.500 0.004 0.000 0.933 68 K HN 0.860 nan 8.250 nan 0.000 0.477 69 G N 3.194 111.996 108.800 0.003 0.000 2.576 69 G HA2 0.255 4.217 3.960 0.003 0.000 0.290 69 G HA3 0.255 4.217 3.960 0.003 0.000 0.290 69 G C -2.484 172.416 174.900 -0.001 0.000 1.442 69 G CA -0.910 44.190 45.100 0.001 0.000 0.792 69 G HN 0.438 nan 8.290 nan 0.000 0.491 70 P HA 0.095 nan 4.420 nan 0.000 0.222 70 P C 0.258 177.551 177.300 -0.012 0.000 1.153 70 P CA 0.616 63.711 63.100 -0.008 0.000 0.798 70 P CB 0.582 32.278 31.700 -0.008 0.000 0.796 71 V N 0.542 120.451 119.914 -0.009 0.000 2.482 71 V HA 0.524 4.646 4.120 0.003 0.000 0.295 71 V C 0.095 176.190 176.094 0.003 0.000 1.026 71 V CA -1.415 60.877 62.300 -0.013 0.000 0.856 71 V CB 1.380 33.193 31.823 -0.017 0.000 1.001 71 V HN 0.079 nan 8.190 nan 0.000 0.424 72 A N 4.002 126.821 122.820 -0.001 0.000 2.488 72 A HA 0.803 5.125 4.320 0.003 0.000 0.249 72 A C 0.435 178.091 177.584 0.119 0.000 1.083 72 A CA 0.748 52.814 52.037 0.049 0.000 0.768 72 A CB 0.184 19.121 19.000 -0.104 0.000 1.017 72 A HN 1.919 nan 8.150 nan 0.000 0.496 73 A N 1.853 124.805 122.820 0.221 0.000 2.583 73 A HA 0.518 4.840 4.320 0.003 0.000 0.292 73 A C -0.974 176.598 177.584 -0.020 0.000 1.045 73 A CA -0.657 51.451 52.037 0.118 0.000 0.672 73 A CB 0.236 19.245 19.000 0.015 0.000 1.283 73 A HN 1.893 nan 8.150 nan 0.000 0.419 74 L N 1.156 122.324 121.223 -0.092 0.000 2.418 74 L HA 0.420 4.762 4.340 0.003 0.000 0.274 74 L C 1.145 177.937 176.870 -0.130 0.000 1.135 74 L CA 0.739 55.480 54.840 -0.164 0.000 0.870 74 L CB 0.398 42.371 42.059 -0.143 0.000 1.154 74 L HN 0.863 nan 8.230 nan 0.000 0.462 75 K N 3.832 124.146 120.400 -0.144 0.000 2.244 75 K HA 0.441 4.763 4.320 0.003 0.000 0.200 75 K C -0.156 176.346 176.600 -0.164 0.000 1.052 75 K CA 0.644 56.855 56.287 -0.126 0.000 0.980 75 K CB 0.374 32.815 32.500 -0.098 0.000 0.838 75 K HN 0.759 nan 8.250 nan 0.000 0.481 76 A N 0.778 123.470 122.820 -0.214 0.000 2.540 76 A HA 0.468 4.790 4.320 0.003 0.000 0.297 76 A C -1.474 175.838 177.584 -0.454 0.000 1.056 76 A CA -0.705 51.158 52.037 -0.289 0.000 0.700 76 A CB 1.188 20.008 19.000 -0.299 0.000 1.280 76 A HN 0.146 nan 8.150 nan 0.000 0.398 77 M N 2.235 121.508 119.600 -0.544 0.000 2.088 77 M HA 0.539 5.021 4.480 0.003 0.000 0.346 77 M C 0.126 175.856 176.300 -0.951 0.000 1.111 77 M CA -0.105 54.594 55.300 -1.002 0.000 1.017 77 M CB 1.421 33.375 32.600 -1.077 0.000 1.568 77 M HN 0.929 nan 8.290 nan 0.000 0.445 78 A N 4.511 126.750 122.820 -0.969 0.000 2.304 78 A HA 0.840 5.162 4.320 0.003 0.000 0.323 78 A C -1.341 175.864 177.584 -0.631 0.000 1.195 78 A CA -0.421 51.171 52.037 -0.742 0.000 0.826 78 A CB 0.506 18.895 19.000 -1.018 0.000 1.184 78 A HN 0.735 nan 8.150 nan 0.000 0.496 79 F N 1.005 120.795 119.950 -0.266 0.000 2.482 79 F HA 0.549 5.078 4.527 0.004 0.000 0.331 79 F C 0.690 176.315 175.800 -0.291 0.000 1.115 79 F CA -0.450 57.434 58.000 -0.193 0.000 0.955 79 F CB 1.893 40.778 39.000 -0.192 0.000 1.136 79 F HN 0.640 nan 8.300 nan 0.000 0.452 80 R N 2.591 122.952 120.500 -0.232 0.000 2.357 80 R HA 0.635 4.977 4.340 0.003 0.000 0.296 80 R C -0.800 175.404 176.300 -0.160 0.000 1.052 80 R CA -0.544 55.204 56.100 -0.587 0.000 0.988 80 R CB 1.001 30.979 30.300 -0.537 0.000 1.025 80 R HN 0.643 nan 8.270 nan 0.000 0.469 81 V N 1.824 121.685 119.914 -0.087 0.000 2.966 81 V HA 0.417 4.538 4.120 0.003 0.000 0.317 81 V C 1.182 177.366 176.094 0.150 0.000 1.070 81 V CA -0.715 61.620 62.300 0.057 0.000 1.008 81 V CB 1.776 33.653 31.823 0.090 0.000 1.070 81 V HN 0.925 nan 8.190 nan 0.000 0.457 82 R N 0.610 121.157 120.500 0.079 0.000 2.090 82 R HA 0.063 4.405 4.340 0.003 0.000 0.228 82 R C 0.867 177.153 176.300 -0.024 0.000 1.110 82 R CA 1.568 57.719 56.100 0.085 0.000 0.973 82 R CB -0.045 30.257 30.300 0.002 0.000 0.869 82 R HN 1.050 nan 8.270 nan 0.000 0.440 83 T N -4.674 109.765 114.554 -0.191 0.000 2.883 83 T HA 0.378 4.730 4.350 0.003 0.000 0.296 83 T C -2.383 172.035 174.700 -0.471 0.000 1.117 83 T CA -2.017 59.746 62.100 -0.562 0.000 1.006 83 T CB 2.142 70.819 68.868 -0.318 0.000 1.191 83 T HN -0.251 nan 8.240 nan 0.000 0.508 84 P HA -0.088 nan 4.420 nan 0.000 0.216 84 P C 1.024 178.297 177.300 -0.045 0.000 1.153 84 P CA 1.266 64.278 63.100 -0.146 0.000 0.858 84 P CB -0.022 31.611 31.700 -0.112 0.000 0.789 85 E N -0.598 119.550 120.200 -0.087 0.000 2.265 85 E HA -0.170 4.182 4.350 0.003 0.000 0.196 85 E C 1.610 178.193 176.600 -0.028 0.000 0.996 85 E CA 0.946 57.320 56.400 -0.044 0.000 0.832 85 E CB -0.897 28.769 29.700 -0.057 0.000 0.756 85 E HN 0.355 nan 8.360 nan 0.000 0.491 86 D N 0.005 120.381 120.400 -0.040 0.000 2.264 86 D HA -0.092 4.550 4.640 0.003 0.000 0.208 86 D C 1.732 178.035 176.300 0.005 0.000 0.966 86 D CA 0.700 54.680 54.000 -0.034 0.000 0.864 86 D CB 0.250 41.024 40.800 -0.043 0.000 0.933 86 D HN 0.112 nan 8.370 nan 0.000 0.499 87 V N 1.409 121.366 119.914 0.071 0.000 2.379 87 V HA -0.180 3.942 4.120 0.003 0.000 0.245 87 V C 1.985 178.141 176.094 0.102 0.000 1.044 87 V CA 1.391 63.772 62.300 0.134 0.000 1.036 87 V CB -0.318 31.628 31.823 0.205 0.000 0.664 87 V HN 0.006 nan 8.190 nan 0.000 0.453 88 D N 0.426 120.871 120.400 0.074 0.000 2.104 88 D HA -0.173 4.469 4.640 0.003 0.000 0.194 88 D C 2.246 178.576 176.300 0.050 0.000 0.994 88 D CA 1.346 55.384 54.000 0.063 0.000 0.830 88 D CB -0.209 40.616 40.800 0.042 0.000 0.959 88 D HN 0.420 nan 8.370 nan 0.000 0.452 89 K N 0.520 120.929 120.400 0.016 0.000 2.057 89 K HA -0.074 4.248 4.320 0.003 0.000 0.207 89 K C 2.162 178.763 176.600 0.001 0.000 1.049 89 K CA 1.144 57.429 56.287 -0.003 0.000 0.931 89 K CB -0.125 32.342 32.500 -0.055 0.000 0.714 89 K HN 0.037 nan 8.250 nan 0.000 0.440 90 A N 1.540 124.332 122.820 -0.048 0.000 1.902 90 A HA -0.241 4.081 4.320 0.003 0.000 0.217 90 A C 2.074 179.773 177.584 0.192 0.000 1.181 90 A CA 1.683 53.683 52.037 -0.061 0.000 0.623 90 A CB -0.435 18.415 19.000 -0.251 0.000 0.818 90 A HN 0.395 nan 8.150 nan 0.000 0.443 91 E N -0.314 119.986 120.200 0.168 0.000 2.051 91 E HA -0.113 4.239 4.350 0.003 0.000 0.192 91 E C 2.196 178.905 176.600 0.182 0.000 0.991 91 E CA 0.977 57.496 56.400 0.199 0.000 0.799 91 E CB -0.243 29.549 29.700 0.153 0.000 0.748 91 E HN 0.546 nan 8.360 nan 0.000 0.449 92 A N 0.151 123.049 122.820 0.131 0.000 1.933 92 A HA -0.208 4.114 4.320 0.003 0.000 0.218 92 A C 2.013 179.658 177.584 0.102 0.000 1.175 92 A CA 1.426 53.521 52.037 0.098 0.000 0.628 92 A CB -0.883 18.157 19.000 0.067 0.000 0.814 92 A HN 0.540 nan 8.150 nan 0.000 0.444 93 Y N -1.189 119.093 120.300 -0.031 0.000 2.114 93 Y HA -0.261 4.291 4.550 0.004 0.000 0.284 93 Y C 2.194 177.996 175.900 -0.163 0.000 1.143 93 Y CA 2.246 60.264 58.100 -0.137 0.000 1.135 93 Y CB -0.362 37.951 38.460 -0.245 0.000 0.980 93 Y HN 0.383 nan 8.280 nan 0.000 0.499 94 Y N 0.023 120.452 120.300 0.214 0.000 2.373 94 Y HA -0.182 4.370 4.550 0.003 0.000 0.293 94 Y C 2.495 178.430 175.900 0.058 0.000 1.129 94 Y CA 1.492 59.682 58.100 0.149 0.000 1.226 94 Y CB -0.415 38.169 38.460 0.206 0.000 1.000 94 Y HN 0.217 nan 8.280 nan 0.000 0.549 95 Q N -0.143 119.762 119.800 0.175 0.000 2.167 95 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 95 Q C 2.098 178.110 176.000 0.021 0.000 0.970 95 Q CA 1.451 57.311 55.803 0.094 0.000 0.855 95 Q CB -0.048 28.741 28.738 0.085 0.000 0.911 95 Q HN 0.554 nan 8.270 nan 0.000 0.438 96 E N 0.708 120.887 120.200 -0.035 0.000 2.106 96 E HA -0.148 4.204 4.350 0.003 0.000 0.192 96 E C 1.657 178.184 176.600 -0.122 0.000 0.984 96 E CA 0.487 56.829 56.400 -0.096 0.000 0.806 96 E CB 0.061 29.669 29.700 -0.155 0.000 0.750 96 E HN 0.320 nan 8.360 nan 0.000 0.458 97 L N -0.233 120.899 121.223 -0.151 0.000 2.549 97 L HA 0.009 4.351 4.340 0.003 0.000 0.229 97 L C 1.447 178.291 176.870 -0.043 0.000 1.158 97 L CA 0.647 55.413 54.840 -0.122 0.000 0.842 97 L CB -0.232 41.751 42.059 -0.127 0.000 0.952 97 L HN 0.460 nan 8.230 nan 0.000 0.452 98 G N -0.951 107.842 108.800 -0.011 0.000 2.137 98 G HA2 -0.257 3.705 3.960 0.003 0.000 0.237 98 G HA3 -0.257 3.705 3.960 0.003 0.000 0.237 98 G C 0.173 175.090 174.900 0.028 0.000 1.002 98 G CA -0.022 45.080 45.100 0.004 0.000 0.702 98 G HN 0.333 nan 8.290 nan 0.000 0.515 99 C N 0.095 119.441 119.300 0.077 0.000 2.405 99 C HA 0.651 5.113 4.460 0.003 0.000 0.365 99 C C 1.307 176.347 174.990 0.083 0.000 1.233 99 C CA -0.855 58.219 59.018 0.092 0.000 2.230 99 C CB 0.977 28.832 27.740 0.191 0.000 2.443 99 C HN 0.640 nan 8.230 nan 0.000 0.556 100 R N 1.598 122.128 120.500 0.049 0.000 2.449 100 R HA 0.341 4.683 4.340 0.003 0.000 0.296 100 R C 0.193 176.529 176.300 0.061 0.000 1.047 100 R CA 0.571 56.698 56.100 0.046 0.000 1.018 100 R CB 0.398 30.711 30.300 0.022 0.000 0.962 100 R HN 0.979 nan 8.270 nan 0.000 0.428 101 T N 0.438 115.043 114.554 0.084 0.000 2.907 101 T HA 0.408 4.760 4.350 0.003 0.000 0.292 101 T C -0.797 173.980 174.700 0.127 0.000 1.043 101 T CA -0.952 61.213 62.100 0.108 0.000 1.003 101 T CB 1.977 70.932 68.868 0.145 0.000 1.084 101 T HN 0.654 nan 8.240 nan 0.000 0.483 102 E N 0.757 121.063 120.200 0.177 0.000 2.274 102 E HA 0.493 4.845 4.350 0.003 0.000 0.269 102 E C -1.216 175.591 176.600 0.345 0.000 0.891 102 E CA -0.792 55.756 56.400 0.247 0.000 0.784 102 E CB 1.775 31.666 29.700 0.318 0.000 1.225 102 E HN 0.646 nan 8.360 nan 0.000 0.412 103 R N 3.274 123.912 120.500 0.229 0.000 2.445 103 R HA 0.441 4.783 4.340 0.003 0.000 0.308 103 R C -1.007 175.330 176.300 0.062 0.000 0.961 103 R CA -0.404 55.819 56.100 0.204 0.000 0.862 103 R CB 0.995 31.384 30.300 0.148 0.000 1.144 103 R HN 0.428 nan 8.270 nan 0.000 0.447 104 R N 4.050 124.538 120.500 -0.020 0.000 2.435 104 R HA 0.233 4.575 4.340 0.003 0.000 0.308 104 R C 0.233 176.493 176.300 -0.067 0.000 0.975 104 R CA -0.859 55.113 56.100 -0.213 0.000 0.867 104 R CB 1.513 31.397 30.300 -0.693 0.000 1.171 104 R HN 0.519 nan 8.270 nan 0.000 0.470 105 K N 0.914 121.295 120.400 -0.031 0.000 2.281 105 K HA -0.120 4.202 4.320 0.003 0.000 0.203 105 K C 0.167 176.766 176.600 -0.001 0.000 1.046 105 K CA 1.289 57.582 56.287 0.011 0.000 0.938 105 K CB 0.300 32.806 32.500 0.010 0.000 0.737 105 K HN 0.538 nan 8.250 nan 0.000 0.458 106 D N -0.163 120.207 120.400 -0.050 0.000 2.440 106 D HA 0.147 4.789 4.640 0.003 0.000 0.216 106 D C 0.501 176.759 176.300 -0.069 0.000 1.150 106 D CA 0.237 54.205 54.000 -0.054 0.000 0.832 106 D CB 0.799 41.559 40.800 -0.068 0.000 0.992 106 D HN 0.206 nan 8.370 nan 0.000 0.502 107 G N 0.395 109.156 108.800 -0.066 0.000 2.730 107 G HA2 -0.274 3.688 3.960 0.003 0.000 0.686 107 G HA3 -0.274 3.688 3.960 0.003 0.000 0.686 107 G C 0.090 174.925 174.900 -0.108 0.000 1.343 107 G CA -0.780 44.316 45.100 -0.006 0.000 0.826 107 G HN 0.143 nan 8.290 nan 0.000 0.582 108 F N 0.148 120.121 119.950 0.038 0.000 2.446 108 F HA 0.352 4.881 4.527 0.003 0.000 0.292 108 F C 1.797 177.618 175.800 0.036 0.000 1.096 108 F CA 1.253 59.279 58.000 0.042 0.000 1.438 108 F CB 0.457 39.497 39.000 0.066 0.000 1.107 108 F HN 0.710 nan 8.300 nan 0.000 0.546 109 V N -2.571 117.472 119.914 0.215 0.000 3.001 109 V HA 0.457 4.578 4.120 0.003 0.000 0.314 109 V C -0.391 175.735 176.094 0.054 0.000 1.099 109 V CA -1.805 60.599 62.300 0.172 0.000 0.989 109 V CB 1.554 33.472 31.823 0.158 0.000 1.040 109 V HN -0.117 nan 8.190 nan 0.000 0.434 110 K N 1.321 121.706 120.400 -0.025 0.000 2.436 110 K HA 0.445 4.767 4.320 0.003 0.000 0.275 110 K C 1.190 177.440 176.600 -0.584 0.000 0.999 110 K CA 0.986 57.005 56.287 -0.446 0.000 0.980 110 K CB 0.450 32.438 32.500 -0.853 0.000 0.919 110 K HN 1.652 nan 8.250 nan 0.000 0.484 111 G N 1.632 110.017 108.800 -0.692 0.000 2.179 111 G HA2 -0.204 3.758 3.960 0.003 0.000 0.260 111 G HA3 -0.204 3.758 3.960 0.003 0.000 0.260 111 G C -0.025 174.620 174.900 -0.425 0.000 0.977 111 G CA -0.257 44.343 45.100 -0.833 0.000 0.641 111 G HN 0.419 nan 8.290 nan 0.000 0.533 112 I N 0.844 121.232 120.570 -0.303 0.000 2.509 112 I HA 0.629 4.801 4.170 0.003 0.000 0.293 112 I C 1.187 177.235 176.117 -0.114 0.000 1.020 112 I CA -0.051 61.087 61.300 -0.271 0.000 1.088 112 I CB 1.110 38.912 38.000 -0.330 0.000 1.267 112 I HN 0.111 nan 8.210 nan 0.000 0.430 113 G N 3.396 112.181 108.800 -0.025 0.000 3.022 113 G HA2 0.070 4.032 3.960 0.003 0.000 0.157 113 G HA3 0.070 4.032 3.960 0.003 0.000 0.157 113 G C -0.472 174.495 174.900 0.111 0.000 1.468 113 G CA -0.136 44.987 45.100 0.037 0.000 1.058 113 G HN 0.556 nan 8.290 nan 0.000 0.581 114 D N 0.826 121.314 120.400 0.147 0.000 2.570 114 D HA 0.378 5.020 4.640 0.003 0.000 0.243 114 D C 0.090 176.555 176.300 0.275 0.000 1.171 114 D CA 0.855 54.961 54.000 0.177 0.000 0.879 114 D CB 0.115 41.020 40.800 0.174 0.000 1.143 114 D HN 0.554 nan 8.370 nan 0.000 0.511 115 A N 3.681 126.675 122.820 0.290 0.000 2.515 115 A HA 0.607 4.929 4.320 0.003 0.000 0.298 115 A C -1.615 176.245 177.584 0.459 0.000 1.059 115 A CA -0.847 51.444 52.037 0.424 0.000 0.698 115 A CB 1.475 20.776 19.000 0.503 0.000 1.289 115 A HN 0.526 nan 8.150 nan 0.000 0.404 116 L N 1.660 123.146 121.223 0.439 0.000 2.325 116 L HA 0.663 5.005 4.340 0.003 0.000 0.281 116 L C -0.144 176.895 176.870 0.281 0.000 1.004 116 L CA -0.087 54.987 54.840 0.390 0.000 0.823 116 L CB 1.217 43.489 42.059 0.356 0.000 1.236 116 L HN 0.762 nan 8.230 nan 0.000 0.415 117 R N 3.849 124.439 120.500 0.149 0.000 2.532 117 R HA 0.822 5.164 4.340 0.003 0.000 0.295 117 R C -1.166 175.131 176.300 -0.005 0.000 0.968 117 R CA -0.774 55.268 56.100 -0.096 0.000 0.916 117 R CB 2.090 32.075 30.300 -0.525 0.000 1.124 117 R HN 0.570 nan 8.270 nan 0.000 0.463 118 V N -1.199 118.682 119.914 -0.056 0.000 2.925 118 V HA 0.464 4.586 4.120 0.003 0.000 0.311 118 V C -0.699 175.336 176.094 -0.097 0.000 1.104 118 V CA -1.070 61.178 62.300 -0.088 0.000 0.954 118 V CB 2.230 33.877 31.823 -0.294 0.000 1.022 118 V HN 0.730 nan 8.190 nan 0.000 0.427 119 E N 3.476 123.635 120.200 -0.069 0.000 2.001 119 E HA 0.272 4.624 4.350 0.003 0.000 0.279 119 E C -0.682 175.875 176.600 -0.073 0.000 1.045 119 E CA -0.458 55.897 56.400 -0.075 0.000 0.833 119 E CB 0.804 30.468 29.700 -0.060 0.000 1.077 119 E HN 0.915 nan 8.360 nan 0.000 0.397 120 D N 3.419 123.749 120.400 -0.116 0.000 2.384 120 D HA 0.042 4.684 4.640 0.003 0.000 0.244 120 D C -1.732 174.489 176.300 -0.132 0.000 1.251 120 D CA -1.985 51.963 54.000 -0.088 0.000 0.961 120 D CB 0.733 41.395 40.800 -0.229 0.000 1.116 120 D HN 0.036 nan 8.370 nan 0.000 0.484 121 P HA 0.034 nan 4.420 nan 0.000 0.225 121 P C 0.898 178.053 177.300 -0.242 0.000 1.148 121 P CA 0.896 63.827 63.100 -0.282 0.000 0.779 121 P CB 0.070 31.500 31.700 -0.451 0.000 0.780 122 L N -2.554 118.540 121.223 -0.215 0.000 2.628 122 L HA 0.345 4.687 4.340 0.003 0.000 0.229 122 L C 1.355 178.182 176.870 -0.071 0.000 1.137 122 L CA 0.463 55.277 54.840 -0.042 0.000 0.909 122 L CB -0.763 41.378 42.059 0.138 0.000 1.137 122 L HN 0.087 nan 8.230 nan 0.000 0.470 123 G N -0.013 108.702 108.800 -0.141 0.000 2.141 123 G HA2 -0.291 3.671 3.960 0.003 0.000 0.242 123 G HA3 -0.291 3.671 3.960 0.003 0.000 0.242 123 G C 0.002 174.693 174.900 -0.348 0.000 0.982 123 G CA -0.382 44.572 45.100 -0.243 0.000 0.662 123 G HN 0.195 nan 8.290 nan 0.000 0.527 124 F N 1.594 121.429 119.950 -0.193 0.000 2.385 124 F HA 0.509 5.038 4.527 0.003 0.000 0.336 124 F C -1.505 174.198 175.800 -0.160 0.000 1.100 124 F CA -2.325 55.574 58.000 -0.168 0.000 1.116 124 F CB 1.690 40.590 39.000 -0.166 0.000 1.166 124 F HN -0.133 nan 8.300 nan 0.000 0.511 125 P HA 0.054 nan 4.420 nan 0.000 0.274 125 P C -1.271 176.085 177.300 0.092 0.000 1.470 125 P CA 0.021 63.120 63.100 -0.002 0.000 1.001 125 P CB -0.097 31.553 31.700 -0.082 0.000 1.332 126 Y N 1.448 121.662 120.300 -0.144 0.000 2.310 126 Y HA 0.359 4.911 4.550 0.004 0.000 0.326 126 Y C 1.092 176.790 175.900 -0.336 0.000 1.151 126 Y CA -1.255 56.704 58.100 -0.234 0.000 1.195 126 Y CB 1.134 39.489 38.460 -0.175 0.000 1.210 126 Y HN 0.389 nan 8.280 nan 0.000 0.483 127 E N 2.716 122.713 120.200 -0.340 0.000 2.199 127 E HA 0.532 4.884 4.350 0.003 0.000 0.269 127 E C -1.958 174.423 176.600 -0.365 0.000 0.899 127 E CA -0.549 55.703 56.400 -0.248 0.000 0.772 127 E CB 0.975 30.569 29.700 -0.176 0.000 1.155 127 E HN 0.389 nan 8.360 nan 0.000 0.408 128 F N 4.675 124.767 119.950 0.236 0.000 2.493 128 F HA 0.515 5.044 4.527 0.003 0.000 0.329 128 F C -0.513 175.484 175.800 0.328 0.000 1.126 128 F CA -0.762 57.380 58.000 0.236 0.000 0.937 128 F CB 1.141 40.253 39.000 0.187 0.000 1.146 128 F HN 0.383 nan 8.300 nan 0.000 0.442 129 F N 1.254 121.404 119.950 0.333 0.000 2.668 129 F HA 0.615 5.144 4.527 0.003 0.000 0.309 129 F C -0.909 175.070 175.800 0.299 0.000 1.117 129 F CA -1.263 56.909 58.000 0.288 0.000 0.951 129 F CB 1.192 40.331 39.000 0.233 0.000 1.323 129 F HN 0.373 nan 8.300 nan 0.000 0.451 130 F N 0.695 120.760 119.950 0.191 0.000 2.532 130 F HA 0.458 4.987 4.527 0.004 0.000 0.278 130 F C 0.510 176.514 175.800 0.339 0.000 0.975 130 F CA 0.368 58.432 58.000 0.107 0.000 1.292 130 F CB 0.117 39.172 39.000 0.092 0.000 1.112 130 F HN 0.512 nan 8.300 nan 0.000 0.703 131 E N 1.756 122.136 120.200 0.299 0.000 2.366 131 E HA 0.286 4.638 4.350 0.003 0.000 0.266 131 E C -0.532 176.127 176.600 0.097 0.000 1.015 131 E CA 0.289 56.760 56.400 0.118 0.000 0.906 131 E CB 0.827 30.657 29.700 0.216 0.000 0.979 131 E HN 0.131 nan 8.360 nan 0.000 0.443 132 T N 1.724 116.276 114.554 -0.003 0.000 2.932 132 T HA 0.174 4.526 4.350 0.003 0.000 0.318 132 T C -0.870 173.855 174.700 0.041 0.000 1.265 132 T CA -0.743 61.344 62.100 -0.022 0.000 1.036 132 T CB 1.476 70.339 68.868 -0.008 0.000 1.209 132 T HN 0.282 nan 8.240 nan 0.000 0.484 133 T N 4.345 118.895 114.554 -0.006 0.000 2.779 133 T HA 0.256 4.608 4.350 0.003 0.000 0.296 133 T C 0.201 175.033 174.700 0.220 0.000 0.938 133 T CA 0.014 62.151 62.100 0.061 0.000 1.119 133 T CB -0.326 68.537 68.868 -0.008 0.000 0.891 133 T HN 0.510 nan 8.240 nan 0.000 0.526 134 H N 1.230 120.338 119.070 0.063 0.000 2.732 134 H HA 0.412 4.970 4.556 0.003 0.000 0.351 134 H C 0.616 176.001 175.328 0.095 0.000 1.090 134 H CA -0.804 55.316 56.048 0.121 0.000 1.431 134 H CB 0.837 30.706 29.762 0.179 0.000 1.447 134 H HN 0.444 nan 8.280 nan 0.000 0.582 135 V N -0.215 119.808 119.914 0.182 0.000 3.164 135 V HA 0.281 4.403 4.120 0.003 0.000 0.313 135 V C 0.005 176.146 176.094 0.079 0.000 1.188 135 V CA -1.264 61.094 62.300 0.096 0.000 1.058 135 V CB 1.872 33.703 31.823 0.013 0.000 1.110 135 V HN 0.799 nan 8.190 nan 0.000 0.453 136 E N 1.266 121.488 120.200 0.036 0.000 2.328 136 E HA 0.111 4.463 4.350 0.003 0.000 0.265 136 E C 0.050 176.646 176.600 -0.008 0.000 1.057 136 E CA -0.267 56.142 56.400 0.015 0.000 0.916 136 E CB 0.486 30.180 29.700 -0.011 0.000 0.993 136 E HN 0.615 nan 8.360 nan 0.000 0.446 137 R N 5.071 125.584 120.500 0.023 0.000 2.296 137 R HA 0.071 4.413 4.340 0.003 0.000 0.323 137 R C 0.444 176.719 176.300 -0.042 0.000 1.067 137 R CA -0.121 55.993 56.100 0.024 0.000 0.946 137 R CB 0.324 30.662 30.300 0.063 0.000 0.991 137 R HN 0.663 nan 8.270 nan 0.000 0.448 138 L N 5.436 126.516 121.223 -0.239 0.000 2.653 138 L HA 0.047 4.389 4.340 0.003 0.000 0.232 138 L C 1.672 177.930 176.870 -1.019 0.000 1.169 138 L CA -0.309 54.206 54.840 -0.541 0.000 0.951 138 L CB -0.454 41.225 42.059 -0.633 0.000 1.181 138 L HN 0.731 nan 8.230 nan 0.000 0.460 139 H N -0.230 118.399 119.070 -0.736 0.000 2.489 139 H HA -0.081 4.478 4.556 0.005 0.000 0.293 139 H C 1.321 176.276 175.328 -0.621 0.000 1.066 139 H CA 0.992 56.622 56.048 -0.697 0.000 1.305 139 H CB -0.075 29.553 29.762 -0.224 0.000 1.386 139 H HN 0.447 nan 8.280 nan 0.000 0.551 140 M N 0.687 119.681 119.600 -1.010 0.000 2.405 140 M HA 0.234 4.716 4.480 0.003 0.000 0.292 140 M C 0.094 176.061 176.300 -0.555 0.000 1.111 140 M CA -0.210 54.620 55.300 -0.782 0.000 0.979 140 M CB 0.895 33.192 32.600 -0.505 0.000 1.426 140 M HN -0.123 nan 8.290 nan 0.000 0.509 141 R N 0.734 120.930 120.500 -0.507 0.000 4.164 141 R HA 0.092 4.434 4.340 0.003 0.000 0.195 141 R C -0.039 176.359 176.300 0.164 0.000 1.712 141 R CA 0.098 56.119 56.100 -0.132 0.000 1.457 141 R CB -1.040 29.181 30.300 -0.130 0.000 1.387 141 R HN 0.382 nan 8.270 nan 0.000 0.785 142 Y N 0.559 121.005 120.300 0.244 0.000 2.574 142 Y HA -0.164 4.387 4.550 0.001 0.000 0.294 142 Y C 1.918 177.930 175.900 0.186 0.000 1.142 142 Y CA 0.980 59.209 58.100 0.214 0.000 1.314 142 Y CB -0.020 38.465 38.460 0.041 0.000 0.991 142 Y HN 0.390 nan 8.280 nan 0.000 0.555 143 D N -0.112 120.448 120.400 0.267 0.000 2.310 143 D HA -0.141 4.500 4.640 0.003 0.000 0.212 143 D C 1.346 177.764 176.300 0.196 0.000 0.965 143 D CA 1.081 55.195 54.000 0.190 0.000 0.879 143 D CB -0.405 40.472 40.800 0.128 0.000 0.921 143 D HN 0.393 nan 8.370 nan 0.000 0.510 144 L N -1.336 120.043 121.223 0.260 0.000 2.664 144 L HA 0.178 4.520 4.340 0.003 0.000 0.233 144 L C 0.353 177.394 176.870 0.286 0.000 1.113 144 L CA -0.609 54.398 54.840 0.280 0.000 0.896 144 L CB -0.183 42.082 42.059 0.342 0.000 1.163 144 L HN -0.116 nan 8.230 nan 0.000 0.497 145 Y N 2.808 123.171 120.300 0.105 0.000 2.544 145 Y HA 0.062 4.614 4.550 0.003 0.000 0.330 145 Y C 1.035 176.898 175.900 -0.061 0.000 1.136 145 Y CA -0.743 57.273 58.100 -0.141 0.000 1.417 145 Y CB 0.599 39.001 38.460 -0.097 0.000 1.229 145 Y HN 0.088 nan 8.280 nan 0.000 0.532 146 S N 3.844 119.284 115.700 -0.433 0.000 2.646 146 S HA 0.580 5.051 4.470 0.003 0.000 0.276 146 S C 1.050 175.407 174.600 -0.406 0.000 1.222 146 S CA -0.483 57.533 58.200 -0.307 0.000 1.014 146 S CB 1.590 64.634 63.200 -0.261 0.000 0.991 146 S HN 0.937 nan 8.310 nan 0.000 0.533 147 A N 1.575 124.295 122.820 -0.166 0.000 2.076 147 A HA 0.189 4.511 4.320 0.003 0.000 0.220 147 A C 1.636 179.146 177.584 -0.123 0.000 1.160 147 A CA 1.256 53.247 52.037 -0.076 0.000 0.653 147 A CB -1.172 17.826 19.000 -0.002 0.000 0.801 147 A HN 1.275 nan 8.150 nan 0.000 0.455 148 G N -0.677 107.998 108.800 -0.207 0.000 3.936 148 G HA2 0.384 4.346 3.960 0.003 0.000 0.296 148 G HA3 0.384 4.346 3.960 0.003 0.000 0.296 148 G C -0.108 174.627 174.900 -0.275 0.000 1.121 148 G CA -0.123 44.859 45.100 -0.197 0.000 0.899 148 G HN 0.337 nan 8.290 nan 0.000 0.542 149 E N 1.047 120.971 120.200 -0.460 0.000 2.480 149 E HA 0.136 4.488 4.350 0.003 0.000 0.258 149 E C 0.195 176.624 176.600 -0.284 0.000 0.984 149 E CA 0.073 56.164 56.400 -0.515 0.000 0.930 149 E CB 0.250 29.297 29.700 -1.088 0.000 0.936 149 E HN 0.198 nan 8.360 nan 0.000 0.466 150 L N 5.666 126.780 121.223 -0.181 0.000 2.265 150 L HA 0.165 4.507 4.340 0.003 0.000 0.288 150 L C 1.173 178.075 176.870 0.053 0.000 1.058 150 L CA -0.575 54.227 54.840 -0.063 0.000 0.809 150 L CB 0.915 42.884 42.059 -0.150 0.000 1.179 150 L HN 0.598 nan 8.230 nan 0.000 0.429 151 V N 0.532 120.486 119.914 0.067 0.000 3.085 151 V HA 0.315 4.437 4.120 0.003 0.000 0.245 151 V C 0.812 177.011 176.094 0.175 0.000 1.114 151 V CA 0.132 62.499 62.300 0.111 0.000 1.108 151 V CB -0.088 31.634 31.823 -0.168 0.000 0.798 151 V HN 0.802 nan 8.190 nan 0.000 0.471 152 R N -0.203 120.406 120.500 0.182 0.000 2.739 152 R HA 0.609 4.951 4.340 0.003 0.000 0.271 152 R C -1.758 174.641 176.300 0.165 0.000 1.010 152 R CA -0.904 55.290 56.100 0.157 0.000 0.897 152 R CB 2.359 32.716 30.300 0.094 0.000 1.236 152 R HN 0.226 nan 8.270 nan 0.000 0.466 153 L N 1.383 122.615 121.223 0.014 0.000 2.360 153 L HA 0.148 4.490 4.340 0.003 0.000 0.276 153 L C 0.263 176.934 176.870 -0.332 0.000 1.121 153 L CA 0.799 55.426 54.840 -0.355 0.000 0.845 153 L CB 0.923 42.759 42.059 -0.372 0.000 1.143 153 L HN 0.746 nan 8.230 nan 0.000 0.452 154 D N 2.078 122.208 120.400 -0.450 0.000 2.490 154 D HA 0.087 4.729 4.640 0.003 0.000 0.244 154 D C -0.201 175.817 176.300 -0.469 0.000 0.979 154 D CA 0.932 54.714 54.000 -0.363 0.000 0.924 154 D CB 0.312 40.936 40.800 -0.292 0.000 1.075 154 D HN 0.758 nan 8.370 nan 0.000 0.488 155 H N -3.113 115.540 119.070 -0.695 0.000 2.932 155 H HA 0.277 4.835 4.556 0.003 0.000 0.307 155 H C -1.451 173.450 175.328 -0.711 0.000 1.391 155 H CA -0.876 54.702 56.048 -0.783 0.000 1.130 155 H CB -0.032 29.175 29.762 -0.926 0.000 1.836 155 H HN -0.098 nan 8.280 nan 0.000 0.522 156 F N 0.278 120.141 119.950 -0.145 0.000 2.541 156 F HA 0.467 4.995 4.527 0.003 0.000 0.331 156 F C 0.518 176.235 175.800 -0.138 0.000 1.057 156 F CA -0.925 56.960 58.000 -0.193 0.000 0.975 156 F CB 1.258 40.111 39.000 -0.246 0.000 1.246 156 F HN 0.523 nan 8.300 nan 0.000 0.484 157 N N 0.999 119.627 118.700 -0.120 0.000 2.454 157 N HA 0.203 4.945 4.740 0.003 0.000 0.291 157 N C -1.873 173.508 175.510 -0.215 0.000 1.079 157 N CA -0.427 52.446 53.050 -0.294 0.000 0.893 157 N CB 1.721 39.790 38.487 -0.697 0.000 1.512 157 N HN 0.708 nan 8.380 nan 0.000 0.497 158 Q N 1.420 121.087 119.800 -0.223 0.000 2.293 158 Q HA 0.477 4.819 4.340 0.003 0.000 0.261 158 Q C -0.426 175.546 176.000 -0.046 0.000 0.960 158 Q CA -0.942 54.743 55.803 -0.196 0.000 0.882 158 Q CB 2.636 30.984 28.738 -0.651 0.000 1.275 158 Q HN 0.292 nan 8.270 nan 0.000 0.445 159 V N 2.099 122.099 119.914 0.144 0.000 2.406 159 V HA 0.429 4.551 4.120 0.003 0.000 0.272 159 V C 0.086 176.299 176.094 0.197 0.000 1.043 159 V CA -0.173 62.199 62.300 0.121 0.000 0.915 159 V CB 1.181 33.065 31.823 0.103 0.000 0.988 159 V HN 0.765 nan 8.190 nan 0.000 0.466 160 T N 6.187 120.806 114.554 0.109 0.000 2.916 160 T HA 0.498 4.850 4.350 0.003 0.000 0.305 160 T C -2.125 172.598 174.700 0.039 0.000 1.119 160 T CA -1.429 60.737 62.100 0.111 0.000 1.008 160 T CB 2.466 71.426 68.868 0.153 0.000 1.129 160 T HN 0.436 nan 8.240 nan 0.000 0.480 161 P HA 0.123 nan 4.420 nan 0.000 0.224 161 P C -0.058 177.234 177.300 -0.013 0.000 1.157 161 P CA 0.732 63.832 63.100 -0.000 0.000 0.799 161 P CB 0.318 32.012 31.700 -0.010 0.000 0.809 162 D N -0.208 120.184 120.400 -0.012 0.000 2.454 162 D HA 0.151 4.793 4.640 0.003 0.000 0.247 162 D C 1.083 177.373 176.300 -0.017 0.000 1.129 162 D CA -0.582 53.405 54.000 -0.023 0.000 0.877 162 D CB 1.663 42.450 40.800 -0.020 0.000 1.082 162 D HN -0.300 nan 8.370 nan 0.000 0.537 163 V N 5.235 125.130 119.914 -0.031 0.000 2.346 163 V HA -0.038 4.084 4.120 0.003 0.000 0.244 163 V C -0.914 175.174 176.094 -0.010 0.000 1.037 163 V CA 1.065 63.349 62.300 -0.027 0.000 1.029 163 V CB -0.983 30.816 31.823 -0.040 0.000 0.663 163 V HN 0.471 nan 8.190 nan 0.000 0.454 164 P HA -0.187 nan 4.420 nan 0.000 0.216 164 P C 1.732 179.043 177.300 0.019 0.000 1.150 164 P CA 1.487 64.590 63.100 0.005 0.000 0.837 164 P CB -0.074 31.624 31.700 -0.004 0.000 0.786 165 R N -0.306 120.202 120.500 0.013 0.000 2.075 165 R HA -0.063 4.279 4.340 0.003 0.000 0.232 165 R C 2.323 178.659 176.300 0.060 0.000 1.126 165 R CA 1.931 58.046 56.100 0.024 0.000 0.963 165 R CB -1.192 29.109 30.300 0.001 0.000 0.858 165 R HN 0.146 nan 8.270 nan 0.000 0.435 166 G N 0.706 109.542 108.800 0.059 0.000 2.408 166 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 166 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 166 G C 1.483 176.459 174.900 0.126 0.000 1.150 166 G CA 0.525 45.698 45.100 0.121 0.000 0.776 166 G HN 0.329 nan 8.290 nan 0.000 0.542 167 R N 0.745 121.276 120.500 0.053 0.000 2.073 167 R HA -0.061 4.281 4.340 0.003 0.000 0.234 167 R C 2.402 178.727 176.300 0.041 0.000 1.134 167 R CA 1.758 57.874 56.100 0.027 0.000 0.952 167 R CB -0.386 29.929 30.300 0.025 0.000 0.850 167 R HN 0.317 nan 8.270 nan 0.000 0.433 168 K N -0.138 120.301 120.400 0.066 0.000 2.057 168 K HA -0.237 4.085 4.320 0.003 0.000 0.207 168 K C 2.160 178.818 176.600 0.096 0.000 1.049 168 K CA 1.766 58.094 56.287 0.068 0.000 0.931 168 K CB -0.477 32.062 32.500 0.064 0.000 0.714 168 K HN 0.291 nan 8.250 nan 0.000 0.440 169 Y N 1.647 121.956 120.300 0.014 0.000 2.128 169 Y HA -0.221 4.331 4.550 0.003 0.000 0.284 169 Y C 1.804 177.738 175.900 0.057 0.000 1.154 169 Y CA 1.677 59.796 58.100 0.032 0.000 1.149 169 Y CB -0.485 37.986 38.460 0.018 0.000 0.976 169 Y HN 0.012 nan 8.280 nan 0.000 0.505 170 L N 0.177 121.184 121.223 -0.360 0.000 2.093 170 L HA -0.158 4.183 4.340 0.003 0.000 0.208 170 L C 2.444 179.269 176.870 -0.076 0.000 1.085 170 L CA 1.575 56.172 54.840 -0.405 0.000 0.755 170 L CB -0.584 41.222 42.059 -0.422 0.000 0.904 170 L HN 0.288 nan 8.230 nan 0.000 0.435 171 E N 0.186 120.372 120.200 -0.024 0.000 2.085 171 E HA -0.236 4.116 4.350 0.003 0.000 0.194 171 E C 1.689 178.290 176.600 0.001 0.000 0.994 171 E CA 1.397 57.807 56.400 0.018 0.000 0.801 171 E CB -0.056 29.659 29.700 0.025 0.000 0.743 171 E HN 0.449 nan 8.360 nan 0.000 0.453 172 D N 0.504 120.906 120.400 0.004 0.000 2.218 172 D HA -0.132 4.510 4.640 0.003 0.000 0.204 172 D C 1.721 178.017 176.300 -0.007 0.000 0.976 172 D CA 0.737 54.757 54.000 0.034 0.000 0.853 172 D CB -0.046 40.817 40.800 0.104 0.000 0.939 172 D HN 0.171 nan 8.370 nan 0.000 0.481 173 L N -0.767 120.408 121.223 -0.079 0.000 2.599 173 L HA 0.098 4.440 4.340 0.003 0.000 0.230 173 L C 1.457 178.225 176.870 -0.170 0.000 1.141 173 L CA 0.567 55.298 54.840 -0.182 0.000 0.877 173 L CB 0.102 42.088 42.059 -0.122 0.000 1.009 173 L HN 0.204 nan 8.230 nan 0.000 0.447 174 G N -0.939 107.793 108.800 -0.113 0.000 2.179 174 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 174 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 174 G C 0.156 174.911 174.900 -0.242 0.000 0.990 174 G CA -0.582 44.402 45.100 -0.193 0.000 0.646 174 G HN 0.143 nan 8.290 nan 0.000 0.517 175 F N 1.729 121.553 119.950 -0.210 0.000 2.484 175 F HA 0.567 5.096 4.527 0.003 0.000 0.360 175 F C 1.399 177.098 175.800 -0.169 0.000 1.101 175 F CA -0.062 57.812 58.000 -0.211 0.000 1.251 175 F CB 0.679 39.579 39.000 -0.168 0.000 1.132 175 F HN -0.069 nan 8.300 nan 0.000 0.570 176 R N 2.159 122.623 120.500 -0.061 0.000 2.393 176 R HA 0.485 4.827 4.340 0.003 0.000 0.310 176 R C -1.188 175.207 176.300 0.159 0.000 0.968 176 R CA -0.981 55.129 56.100 0.017 0.000 0.867 176 R CB 1.703 31.989 30.300 -0.023 0.000 1.124 176 R HN 0.358 nan 8.270 nan 0.000 0.450 177 V N 3.098 123.100 119.914 0.147 0.000 2.521 177 V HA -0.030 4.092 4.120 0.003 0.000 0.286 177 V C 1.410 177.620 176.094 0.193 0.000 1.034 177 V CA 0.627 63.032 62.300 0.175 0.000 1.045 177 V CB 1.100 33.006 31.823 0.137 0.000 0.974 177 V HN 1.015 nan 8.190 nan 0.000 0.480 178 T N 1.288 115.973 114.554 0.217 0.000 3.042 178 T HA 0.295 4.647 4.350 0.003 0.000 0.245 178 T C 0.385 175.181 174.700 0.161 0.000 1.029 178 T CA -0.051 62.155 62.100 0.177 0.000 1.120 178 T CB 0.453 69.401 68.868 0.133 0.000 0.917 178 T HN 0.634 nan 8.240 nan 0.000 0.467 179 E N 1.299 121.606 120.200 0.178 0.000 2.383 179 E HA 0.531 4.883 4.350 0.003 0.000 0.275 179 E C -1.829 174.956 176.600 0.308 0.000 0.918 179 E CA -0.838 55.654 56.400 0.153 0.000 0.764 179 E CB 2.285 31.934 29.700 -0.085 0.000 1.252 179 E HN 0.487 nan 8.360 nan 0.000 0.449 180 D N 0.195 120.780 120.400 0.308 0.000 2.615 180 D HA 0.469 5.111 4.640 0.003 0.000 0.267 180 D C -0.953 175.576 176.300 0.382 0.000 1.236 180 D CA -0.608 53.635 54.000 0.406 0.000 0.839 180 D CB 0.819 41.790 40.800 0.285 0.000 1.380 180 D HN 0.326 nan 8.370 nan 0.000 0.433 181 I N 0.297 121.102 120.570 0.393 0.000 2.436 181 I HA 0.369 4.541 4.170 0.003 0.000 0.289 181 I C -0.254 176.067 176.117 0.341 0.000 1.010 181 I CA -0.456 61.048 61.300 0.339 0.000 1.098 181 I CB 1.621 39.803 38.000 0.303 0.000 1.266 181 I HN 0.211 nan 8.210 nan 0.000 0.434 182 Q N 3.927 123.911 119.800 0.307 0.000 2.605 182 Q HA 0.459 4.801 4.340 0.003 0.000 0.296 182 Q C -1.678 174.500 176.000 0.297 0.000 1.056 182 Q CA -1.018 54.957 55.803 0.287 0.000 0.778 182 Q CB 2.904 31.749 28.738 0.178 0.000 1.497 182 Q HN 0.675 nan 8.270 nan 0.000 0.443 183 D N -1.497 119.078 120.400 0.290 0.000 2.585 183 D HA 0.204 4.846 4.640 0.003 0.000 0.254 183 D C -0.268 176.151 176.300 0.199 0.000 1.067 183 D CA -0.522 53.631 54.000 0.255 0.000 1.090 183 D CB 0.560 41.543 40.800 0.304 0.000 1.408 183 D HN 0.264 nan 8.370 nan 0.000 0.554 184 D N -0.731 119.793 120.400 0.207 0.000 2.264 184 D HA -0.110 4.532 4.640 0.003 0.000 0.208 184 D C 1.239 177.616 176.300 0.128 0.000 0.966 184 D CA 0.801 54.897 54.000 0.159 0.000 0.864 184 D CB 0.030 40.928 40.800 0.163 0.000 0.933 184 D HN 0.706 nan 8.370 nan 0.000 0.499 185 E N -0.183 120.101 120.200 0.139 0.000 2.427 185 E HA 0.008 4.360 4.350 0.003 0.000 0.196 185 E C 0.986 177.629 176.600 0.071 0.000 1.028 185 E CA 0.695 57.158 56.400 0.104 0.000 0.864 185 E CB 0.078 29.849 29.700 0.118 0.000 0.813 185 E HN 0.223 nan 8.360 nan 0.000 0.514 186 G N 0.595 109.438 108.800 0.072 0.000 2.159 186 G HA2 -0.212 3.750 3.960 0.003 0.000 0.227 186 G HA3 -0.212 3.750 3.960 0.003 0.000 0.227 186 G C 0.231 175.126 174.900 -0.009 0.000 0.986 186 G CA 0.274 45.397 45.100 0.039 0.000 0.651 186 G HN 0.274 nan 8.290 nan 0.000 0.523 187 T N 2.014 116.542 114.554 -0.044 0.000 2.884 187 T HA 0.510 4.862 4.350 0.003 0.000 0.298 187 T C 0.438 174.967 174.700 -0.284 0.000 0.998 187 T CA 0.748 62.710 62.100 -0.230 0.000 1.124 187 T CB 1.342 69.970 68.868 -0.401 0.000 0.931 187 T HN 0.208 nan 8.240 nan 0.000 0.531 188 T N 3.557 117.942 114.554 -0.282 0.000 2.767 188 T HA 0.308 4.660 4.350 0.003 0.000 0.284 188 T C 0.126 174.653 174.700 -0.287 0.000 0.973 188 T CA -0.438 61.566 62.100 -0.160 0.000 0.996 188 T CB 0.638 69.482 68.868 -0.040 0.000 0.927 188 T HN 0.556 nan 8.240 nan 0.000 0.456 189 Y N 1.435 121.756 120.300 0.035 0.000 2.524 189 Y HA 0.575 5.127 4.550 0.003 0.000 0.270 189 Y C 1.215 177.122 175.900 0.012 0.000 1.094 189 Y CA -0.157 57.955 58.100 0.019 0.000 1.276 189 Y CB 0.612 39.079 38.460 0.011 0.000 1.130 189 Y HN 0.768 nan 8.280 nan 0.000 0.536 190 A N -0.346 122.569 122.820 0.158 0.000 2.599 190 A HA 0.833 5.155 4.320 0.003 0.000 0.294 190 A C -1.655 175.957 177.584 0.048 0.000 1.055 190 A CA -0.173 51.857 52.037 -0.012 0.000 0.683 190 A CB 0.455 19.410 19.000 -0.074 0.000 1.278 190 A HN 0.183 nan 8.150 nan 0.000 0.412 191 A N 0.854 123.564 122.820 -0.184 0.000 2.549 191 A HA 0.760 5.082 4.320 0.003 0.000 0.297 191 A C -1.605 175.895 177.584 -0.140 0.000 1.061 191 A CA -0.330 51.745 52.037 0.062 0.000 0.690 191 A CB 1.053 20.088 19.000 0.059 0.000 1.287 191 A HN 0.991 nan 8.150 nan 0.000 0.402 192 W N 2.979 124.239 121.300 -0.067 0.000 2.587 192 W HA 0.618 5.280 4.660 0.003 0.000 0.324 192 W C -0.494 176.026 176.519 0.002 0.000 1.040 192 W CA -0.543 56.726 57.345 -0.127 0.000 1.222 192 W CB 2.071 31.350 29.460 -0.302 0.000 1.381 192 W HN 0.791 nan 8.180 nan 0.000 0.483 193 M N 2.263 122.008 119.600 0.242 0.000 2.484 193 M HA 0.465 4.947 4.480 0.003 0.000 0.289 193 M C -1.574 174.974 176.300 0.413 0.000 1.206 193 M CA -0.767 54.700 55.300 0.278 0.000 0.892 193 M CB 2.204 34.905 32.600 0.168 0.000 1.712 193 M HN 0.577 nan 8.290 nan 0.000 0.462 194 H N 0.107 119.334 119.070 0.261 0.000 2.821 194 H HA 0.746 5.304 4.556 0.003 0.000 0.373 194 H C -0.523 174.804 175.328 -0.002 0.000 1.165 194 H CA -0.809 55.344 56.048 0.175 0.000 1.154 194 H CB 2.017 31.822 29.762 0.071 0.000 1.765 194 H HN 0.660 nan 8.280 nan 0.000 0.549 195 R N 1.270 121.629 120.500 -0.236 0.000 2.167 195 R HA 0.031 4.373 4.340 0.003 0.000 0.195 195 R C 1.448 177.732 176.300 -0.025 0.000 1.027 195 R CA 1.089 56.963 56.100 -0.377 0.000 1.114 195 R CB -0.239 29.765 30.300 -0.493 0.000 1.075 195 R HN 0.810 nan 8.270 nan 0.000 0.538 196 K N 0.023 120.486 120.400 0.105 0.000 2.487 196 K HA 0.093 4.415 4.320 0.003 0.000 0.192 196 K C 0.646 177.325 176.600 0.132 0.000 1.027 196 K CA 1.056 57.404 56.287 0.102 0.000 1.054 196 K CB 0.306 32.838 32.500 0.054 0.000 0.824 196 K HN 0.194 nan 8.250 nan 0.000 0.510 197 G N 1.275 110.193 108.800 0.197 0.000 2.141 197 G HA2 -0.277 3.685 3.960 0.003 0.000 0.231 197 G HA3 -0.277 3.685 3.960 0.003 0.000 0.231 197 G C 0.172 174.946 174.900 -0.210 0.000 0.984 197 G CA 0.348 45.357 45.100 -0.151 0.000 0.660 197 G HN 0.640 nan 8.290 nan 0.000 0.525 198 T N -3.436 111.037 114.554 -0.134 0.000 2.893 198 T HA 0.655 5.007 4.350 0.003 0.000 0.279 198 T C 1.503 176.078 174.700 -0.209 0.000 0.991 198 T CA 0.241 62.264 62.100 -0.127 0.000 0.950 198 T CB 1.711 70.588 68.868 0.014 0.000 1.223 198 T HN 0.521 nan 8.240 nan 0.000 0.585 199 V N 1.396 121.212 119.914 -0.163 0.000 2.469 199 V HA 0.040 4.162 4.120 0.003 0.000 0.251 199 V C 1.007 177.223 176.094 0.203 0.000 1.064 199 V CA 2.005 64.223 62.300 -0.136 0.000 1.066 199 V CB -1.552 30.161 31.823 -0.183 0.000 0.667 199 V HN 1.104 nan 8.190 nan 0.000 0.461 200 H N -3.341 115.736 119.070 0.011 0.000 3.024 200 H HA 0.350 4.908 4.556 0.003 0.000 0.324 200 H C -0.608 174.764 175.328 0.073 0.000 1.347 200 H CA -0.947 55.158 56.048 0.095 0.000 1.182 200 H CB 0.877 30.686 29.762 0.080 0.000 1.889 200 H HN -0.053 nan 8.280 nan 0.000 0.528 201 D N 0.079 120.595 120.400 0.194 0.000 2.431 201 D HA 0.062 4.704 4.640 0.003 0.000 0.227 201 D C 0.154 176.516 176.300 0.102 0.000 1.030 201 D CA 0.798 54.858 54.000 0.101 0.000 0.897 201 D CB 1.550 42.533 40.800 0.305 0.000 1.058 201 D HN 0.475 nan 8.370 nan 0.000 0.500 202 T N -0.533 114.138 114.554 0.194 0.000 2.841 202 T HA 0.672 5.024 4.350 0.003 0.000 0.296 202 T C -1.869 172.849 174.700 0.031 0.000 1.166 202 T CA -0.529 61.629 62.100 0.097 0.000 1.007 202 T CB 2.109 71.032 68.868 0.092 0.000 1.253 202 T HN 0.009 nan 8.240 nan 0.000 0.511 203 A N 1.693 124.449 122.820 -0.107 0.000 2.594 203 A HA 0.801 5.123 4.320 0.003 0.000 0.295 203 A C -1.922 175.444 177.584 -0.363 0.000 1.071 203 A CA -0.655 51.178 52.037 -0.339 0.000 0.685 203 A CB 1.253 19.854 19.000 -0.665 0.000 1.285 203 A HN 0.755 nan 8.150 nan 0.000 0.405 204 L N 1.354 122.335 121.223 -0.403 0.000 2.313 204 L HA 0.573 4.915 4.340 0.003 0.000 0.283 204 L C -0.416 176.252 176.870 -0.336 0.000 1.013 204 L CA -0.422 54.243 54.840 -0.291 0.000 0.816 204 L CB 2.112 44.062 42.059 -0.181 0.000 1.236 204 L HN 0.720 nan 8.230 nan 0.000 0.419 205 T N 1.640 116.049 114.554 -0.242 0.000 2.770 205 T HA 0.360 4.712 4.350 0.003 0.000 0.283 205 T C 0.457 175.128 174.700 -0.048 0.000 0.988 205 T CA -0.537 61.458 62.100 -0.176 0.000 0.957 205 T CB 1.570 70.297 68.868 -0.235 0.000 0.930 205 T HN 0.730 nan 8.240 nan 0.000 0.443 206 G N 1.765 110.567 108.800 0.005 0.000 2.313 206 G HA2 0.513 4.475 3.960 0.003 0.000 0.250 206 G HA3 0.513 4.475 3.960 0.003 0.000 0.250 206 G C 0.287 175.221 174.900 0.055 0.000 1.281 206 G CA 0.083 45.200 45.100 0.028 0.000 0.917 206 G HN 1.020 nan 8.290 nan 0.000 0.501 207 G N 1.801 110.626 108.800 0.041 0.000 2.320 207 G HA2 0.312 4.274 3.960 0.003 0.000 0.296 207 G HA3 0.312 4.274 3.960 0.003 0.000 0.296 207 G C -0.968 173.949 174.900 0.028 0.000 1.306 207 G CA -1.132 43.996 45.100 0.046 0.000 0.836 207 G HN 0.613 nan 8.290 nan 0.000 0.517 208 N N 0.362 119.074 118.700 0.019 0.000 2.447 208 N HA 0.517 5.259 4.740 0.003 0.000 0.263 208 N C 0.435 175.939 175.510 -0.009 0.000 1.226 208 N CA 1.013 54.062 53.050 -0.001 0.000 0.906 208 N CB 1.409 39.892 38.487 -0.008 0.000 1.060 208 N HN 1.112 nan 8.380 nan 0.000 0.468 209 G N 1.213 109.995 108.800 -0.030 0.000 2.645 209 G HA2 0.489 4.450 3.960 0.003 0.000 0.292 209 G HA3 0.489 4.450 3.960 0.003 0.000 0.292 209 G C -3.214 171.598 174.900 -0.146 0.000 1.415 209 G CA -0.918 44.143 45.100 -0.066 0.000 0.785 209 G HN 0.272 nan 8.290 nan 0.000 0.483 210 P HA 0.417 nan 4.420 nan 0.000 0.281 210 P C -0.848 176.216 177.300 -0.393 0.000 1.252 210 P CA -0.134 62.609 63.100 -0.595 0.000 0.778 210 P CB 1.399 32.295 31.700 -1.340 0.000 0.895 211 R N 1.819 122.248 120.500 -0.118 0.000 2.725 211 R HA 0.510 4.852 4.340 0.003 0.000 0.277 211 R C -0.858 175.564 176.300 0.203 0.000 0.987 211 R CA -1.260 54.836 56.100 -0.005 0.000 0.901 211 R CB 1.885 32.175 30.300 -0.016 0.000 1.207 211 R HN 0.345 nan 8.270 nan 0.000 0.463 212 L N 3.248 124.552 121.223 0.135 0.000 2.278 212 L HA 0.192 4.534 4.340 0.003 0.000 0.287 212 L C 1.145 178.036 176.870 0.035 0.000 1.072 212 L CA 0.256 55.166 54.840 0.117 0.000 0.819 212 L CB 0.453 42.532 42.059 0.035 0.000 1.176 212 L HN 0.639 nan 8.230 nan 0.000 0.435 213 H N 5.099 124.129 119.070 -0.067 0.000 2.317 213 H HA 0.057 4.615 4.556 0.003 0.000 0.304 213 H C -0.321 175.019 175.328 0.021 0.000 1.067 213 H CA 1.662 57.642 56.048 -0.113 0.000 1.352 213 H CB 0.421 30.049 29.762 -0.223 0.000 1.398 213 H HN 0.799 nan 8.280 nan 0.000 0.510 214 H N -2.804 116.378 119.070 0.186 0.000 2.981 214 H HA 0.391 4.949 4.556 0.003 0.000 0.327 214 H C -1.511 173.920 175.328 0.172 0.000 1.342 214 H CA -0.810 55.358 56.048 0.200 0.000 1.123 214 H CB 0.920 30.902 29.762 0.366 0.000 1.851 214 H HN -0.065 nan 8.280 nan 0.000 0.531 215 V N 0.533 120.620 119.914 0.288 0.000 2.555 215 V HA 0.689 4.811 4.120 0.003 0.000 0.302 215 V C 0.099 176.232 176.094 0.065 0.000 1.038 215 V CA -0.416 61.962 62.300 0.130 0.000 0.887 215 V CB 1.189 33.089 31.823 0.129 0.000 0.991 215 V HN 1.010 nan 8.190 nan 0.000 0.434 216 A N 4.267 126.881 122.820 -0.343 0.000 2.331 216 A HA 0.902 5.224 4.320 0.003 0.000 0.320 216 A C -1.187 176.049 177.584 -0.582 0.000 1.138 216 A CA -0.339 51.437 52.037 -0.434 0.000 0.790 216 A CB 0.722 19.064 19.000 -1.096 0.000 1.206 216 A HN 0.593 nan 8.150 nan 0.000 0.470 217 F N 1.015 120.917 119.950 -0.081 0.000 2.458 217 F HA 0.553 5.082 4.527 0.004 0.000 0.330 217 F C 0.948 176.774 175.800 0.043 0.000 1.082 217 F CA -0.048 57.937 58.000 -0.026 0.000 0.995 217 F CB 2.353 41.363 39.000 0.017 0.000 1.170 217 F HN 0.489 nan 8.300 nan 0.000 0.478 218 S N 0.204 116.043 115.700 0.232 0.000 2.646 218 S HA 0.635 5.106 4.470 0.003 0.000 0.276 218 S C -0.078 174.602 174.600 0.134 0.000 1.222 218 S CA -0.749 57.581 58.200 0.218 0.000 1.014 218 S CB 1.407 64.721 63.200 0.191 0.000 0.991 218 S HN 0.708 nan 8.310 nan 0.000 0.533 219 T N -1.146 113.463 114.554 0.092 0.000 2.926 219 T HA 0.467 4.819 4.350 0.003 0.000 0.289 219 T C 0.587 175.296 174.700 0.014 0.000 1.054 219 T CA -0.727 61.367 62.100 -0.009 0.000 1.015 219 T CB 0.770 69.626 68.868 -0.021 0.000 1.167 219 T HN 0.558 nan 8.240 nan 0.000 0.526 220 H N 0.462 119.587 119.070 0.092 0.000 2.333 220 H HA 0.262 4.820 4.556 0.003 0.000 0.302 220 H C 0.581 175.914 175.328 0.008 0.000 1.075 220 H CA 1.128 57.234 56.048 0.096 0.000 1.348 220 H CB 0.382 30.239 29.762 0.159 0.000 1.393 220 H HN 0.665 nan 8.280 nan 0.000 0.509 221 E N -0.298 119.910 120.200 0.014 0.000 2.410 221 E HA 0.220 4.572 4.350 0.003 0.000 0.269 221 E C 0.511 176.930 176.600 -0.300 0.000 0.937 221 E CA -0.687 55.617 56.400 -0.159 0.000 0.793 221 E CB 2.182 31.753 29.700 -0.215 0.000 1.314 221 E HN -0.021 nan 8.360 nan 0.000 0.447 222 K N 0.258 120.464 120.400 -0.322 0.000 2.097 222 K HA -0.168 4.154 4.320 0.003 0.000 0.205 222 K C 1.899 178.295 176.600 -0.340 0.000 1.050 222 K CA 1.681 57.656 56.287 -0.521 0.000 0.938 222 K CB -0.285 31.672 32.500 -0.905 0.000 0.718 222 K HN 0.511 nan 8.250 nan 0.000 0.442 223 H N -0.057 118.932 119.070 -0.136 0.000 2.456 223 H HA -0.003 4.555 4.556 0.003 0.000 0.296 223 H C 1.215 176.536 175.328 -0.013 0.000 1.079 223 H CA 1.637 57.650 56.048 -0.058 0.000 1.322 223 H CB -0.512 29.231 29.762 -0.032 0.000 1.388 223 H HN 0.234 nan 8.280 nan 0.000 0.538 224 N N 0.542 119.026 118.700 -0.361 0.000 2.188 224 N HA -0.047 4.695 4.740 0.003 0.000 0.184 224 N C 1.515 176.993 175.510 -0.053 0.000 1.018 224 N CA 1.558 54.515 53.050 -0.156 0.000 0.858 224 N CB -0.034 38.334 38.487 -0.198 0.000 0.989 224 N HN 0.347 nan 8.380 nan 0.000 0.426 225 I N 0.628 121.193 120.570 -0.009 0.000 2.252 225 I HA -0.187 3.985 4.170 0.003 0.000 0.245 225 I C 1.569 177.745 176.117 0.099 0.000 1.102 225 I CA 0.661 62.011 61.300 0.083 0.000 1.385 225 I CB -0.179 37.962 38.000 0.234 0.000 1.064 225 I HN 0.144 nan 8.210 nan 0.000 0.414 226 I N 0.719 121.363 120.570 0.123 0.000 2.286 226 I HA -0.287 3.885 4.170 0.003 0.000 0.248 226 I C 2.596 178.750 176.117 0.062 0.000 1.115 226 I CA 1.564 62.932 61.300 0.114 0.000 1.392 226 I CB -1.360 36.710 38.000 0.116 0.000 1.065 226 I HN 0.354 nan 8.210 nan 0.000 0.418 227 Q N 1.591 121.420 119.800 0.048 0.000 2.124 227 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 227 Q C 2.125 178.119 176.000 -0.010 0.000 0.977 227 Q CA 1.658 57.473 55.803 0.021 0.000 0.850 227 Q CB -0.467 28.284 28.738 0.021 0.000 0.901 227 Q HN 0.537 nan 8.270 nan 0.000 0.429 228 I N -0.304 120.253 120.570 -0.022 0.000 2.208 228 I HA -0.368 3.804 4.170 0.003 0.000 0.245 228 I C 2.212 178.315 176.117 -0.024 0.000 1.097 228 I CA 1.020 62.292 61.300 -0.046 0.000 1.363 228 I CB -0.383 37.584 38.000 -0.054 0.000 1.051 228 I HN 0.336 nan 8.210 nan 0.000 0.413 229 C N 0.488 119.791 119.300 0.004 0.000 2.432 229 C HA -0.163 4.299 4.460 0.003 0.000 0.277 229 C C 2.460 177.455 174.990 0.009 0.000 1.249 229 C CA 0.638 59.664 59.018 0.013 0.000 1.725 229 C CB -1.021 26.735 27.740 0.026 0.000 2.028 229 C HN 0.520 nan 8.230 nan 0.000 0.477 230 D N 0.581 120.987 120.400 0.010 0.000 2.144 230 D HA -0.135 4.507 4.640 0.003 0.000 0.199 230 D C 2.150 178.447 176.300 -0.005 0.000 0.984 230 D CA 1.166 55.170 54.000 0.006 0.000 0.834 230 D CB -0.436 40.370 40.800 0.009 0.000 0.955 230 D HN 0.551 nan 8.370 nan 0.000 0.465 231 K N 0.123 120.513 120.400 -0.018 0.000 2.057 231 K HA -0.045 4.277 4.320 0.003 0.000 0.206 231 K C 2.197 178.781 176.600 -0.026 0.000 1.050 231 K CA 0.705 56.974 56.287 -0.031 0.000 0.935 231 K CB -0.010 32.457 32.500 -0.056 0.000 0.715 231 K HN 0.027 nan 8.250 nan 0.000 0.439 232 M N -0.016 119.571 119.600 -0.021 0.000 2.159 232 M HA -0.100 4.382 4.480 0.003 0.000 0.263 232 M C 2.196 178.499 176.300 0.006 0.000 1.063 232 M CA 1.701 56.999 55.300 -0.004 0.000 1.110 232 M CB -0.422 32.185 32.600 0.012 0.000 1.374 232 M HN 0.396 nan 8.290 nan 0.000 0.411 233 G N 0.097 108.901 108.800 0.006 0.000 2.446 233 G HA2 -0.185 3.777 3.960 0.003 0.000 0.217 233 G HA3 -0.185 3.777 3.960 0.003 0.000 0.217 233 G C 1.618 176.519 174.900 0.002 0.000 1.168 233 G CA 1.024 46.128 45.100 0.007 0.000 0.771 233 G HN 0.547 nan 8.290 nan 0.000 0.551 234 A N 0.324 123.142 122.820 -0.003 0.000 1.972 234 A HA 0.154 4.476 4.320 0.003 0.000 0.219 234 A C 2.273 179.854 177.584 -0.005 0.000 1.169 234 A CA 1.028 53.062 52.037 -0.005 0.000 0.635 234 A CB -0.297 18.698 19.000 -0.009 0.000 0.810 234 A HN 0.362 nan 8.150 nan 0.000 0.446 235 L N -1.599 119.621 121.223 -0.006 0.000 2.599 235 L HA 0.078 4.420 4.340 0.003 0.000 0.230 235 L C 0.475 177.347 176.870 0.004 0.000 1.141 235 L CA -0.195 54.643 54.840 -0.004 0.000 0.877 235 L CB -0.081 41.974 42.059 -0.007 0.000 1.009 235 L HN 0.293 nan 8.230 nan 0.000 0.447 236 R N 0.963 121.466 120.500 0.005 0.000 3.422 236 R HA -0.174 4.168 4.340 0.003 0.000 0.267 236 R C 0.404 176.711 176.300 0.013 0.000 1.074 236 R CA 1.008 57.113 56.100 0.008 0.000 0.718 236 R CB -2.238 28.065 30.300 0.005 0.000 1.157 236 R HN 0.596 nan 8.270 nan 0.000 0.440 237 I N -2.916 117.666 120.570 0.019 0.000 3.707 237 I HA 0.158 4.330 4.170 0.003 0.000 0.330 237 I C 1.425 177.564 176.117 0.036 0.000 1.572 237 I CA 0.107 61.425 61.300 0.030 0.000 1.104 237 I CB 0.867 38.895 38.000 0.047 0.000 1.240 237 I HN 0.026 nan 8.210 nan 0.000 0.475 238 S N 0.735 116.452 115.700 0.027 0.000 2.442 238 S HA -0.218 4.254 4.470 0.003 0.000 0.236 238 S C 1.527 176.147 174.600 0.034 0.000 1.007 238 S CA 1.302 59.520 58.200 0.031 0.000 0.965 238 S CB -0.614 62.600 63.200 0.023 0.000 0.773 238 S HN 0.734 nan 8.310 nan 0.000 0.504 239 D N 1.371 121.788 120.400 0.027 0.000 2.350 239 D HA -0.124 4.518 4.640 0.003 0.000 0.216 239 D C 1.449 177.766 176.300 0.029 0.000 0.968 239 D CA 0.419 54.434 54.000 0.024 0.000 0.894 239 D CB -0.328 40.480 40.800 0.013 0.000 0.909 239 D HN 0.300 nan 8.370 nan 0.000 0.520 240 R N 0.265 120.789 120.500 0.040 0.000 2.317 240 R HA 0.302 4.644 4.340 0.003 0.000 0.208 240 R C 0.512 176.865 176.300 0.090 0.000 0.914 240 R CA -0.297 55.833 56.100 0.051 0.000 1.060 240 R CB 0.006 30.342 30.300 0.060 0.000 1.015 240 R HN 0.322 nan 8.270 nan 0.000 0.498 241 I N 1.441 122.061 120.570 0.083 0.000 2.337 241 I HA 0.043 4.215 4.170 0.003 0.000 0.291 241 I C 1.599 177.779 176.117 0.104 0.000 1.046 241 I CA 0.027 61.386 61.300 0.098 0.000 1.324 241 I CB 1.221 39.264 38.000 0.071 0.000 1.409 241 I HN 0.106 nan 8.210 nan 0.000 0.494 242 E N 6.669 126.960 120.200 0.152 0.000 2.075 242 E HA 0.060 4.412 4.350 0.003 0.000 0.190 242 E C 0.676 177.375 176.600 0.166 0.000 0.969 242 E CA 0.336 56.830 56.400 0.157 0.000 0.815 242 E CB 0.658 30.477 29.700 0.200 0.000 0.776 242 E HN 0.584 nan 8.360 nan 0.000 0.457 243 R N -1.049 119.590 120.500 0.231 0.000 2.561 243 R HA 0.440 4.782 4.340 0.003 0.000 0.266 243 R C -0.825 175.600 176.300 0.207 0.000 1.091 243 R CA 0.305 56.529 56.100 0.207 0.000 0.927 243 R CB 1.630 32.050 30.300 0.201 0.000 1.240 243 R HN 0.276 nan 8.270 nan 0.000 0.449 244 G N 3.083 111.908 108.800 0.040 0.000 2.549 244 G HA2 -0.109 3.853 3.960 0.003 0.000 0.404 244 G HA3 -0.109 3.853 3.960 0.003 0.000 0.404 244 G C -2.759 172.053 174.900 -0.148 0.000 1.292 244 G CA -0.572 44.402 45.100 -0.210 0.000 0.935 244 G HN 0.590 nan 8.290 nan 0.000 0.512 245 P HA 0.593 nan 4.420 nan 0.000 0.274 245 P C 0.401 177.214 177.300 -0.812 0.000 1.237 245 P CA 0.747 63.505 63.100 -0.570 0.000 0.793 245 P CB 1.434 32.938 31.700 -0.326 0.000 0.977 246 G N 0.277 108.046 108.800 -1.718 0.000 2.687 246 G HA2 0.548 4.510 3.960 0.003 0.000 0.291 246 G HA3 0.548 4.510 3.960 0.003 0.000 0.291 246 G C -1.559 172.188 174.900 -1.921 0.000 1.420 246 G CA -0.817 43.235 45.100 -1.746 0.000 0.796 246 G HN 0.579 nan 8.290 nan 0.000 0.485 247 R N 0.151 119.583 120.500 -1.780 0.000 2.294 247 R HA 0.473 4.815 4.340 0.003 0.000 0.319 247 R C -0.373 175.721 176.300 -0.343 0.000 0.984 247 R CA -0.580 55.038 56.100 -0.802 0.000 0.861 247 R CB 0.093 30.021 30.300 -0.619 0.000 1.104 247 R HN 0.544 nan 8.270 nan 0.000 0.451 248 H N 2.096 121.115 119.070 -0.085 0.000 2.690 248 H HA 0.152 4.709 4.556 0.003 0.000 0.365 248 H C 0.946 176.105 175.328 -0.282 0.000 1.142 248 H CA 0.875 56.781 56.048 -0.236 0.000 1.417 248 H CB 1.616 31.207 29.762 -0.285 0.000 1.446 248 H HN 0.889 nan 8.280 nan 0.000 0.599 249 G N 1.850 110.506 108.800 -0.240 0.000 2.572 249 G HA2 -0.080 3.882 3.960 0.003 0.000 0.214 249 G HA3 -0.080 3.882 3.960 0.003 0.000 0.214 249 G C 0.146 174.680 174.900 -0.609 0.000 1.246 249 G CA -0.031 44.779 45.100 -0.484 0.000 0.835 249 G HN 0.460 nan 8.290 nan 0.000 0.551 250 V N 2.148 121.415 119.914 -1.077 0.000 2.539 250 V HA 0.237 4.359 4.120 0.003 0.000 0.300 250 V C 1.433 177.129 176.094 -0.663 0.000 1.019 250 V CA 1.674 63.419 62.300 -0.926 0.000 1.160 250 V CB 0.299 31.215 31.823 -1.512 0.000 0.901 250 V HN 1.401 nan 8.190 nan 0.000 0.481 251 S N 3.254 118.741 115.700 -0.355 0.000 2.000 251 S HA -0.299 4.173 4.470 0.003 0.000 0.243 251 S C 0.998 175.633 174.600 0.058 0.000 1.092 251 S CA 1.279 59.395 58.200 -0.141 0.000 1.426 251 S CB -1.832 61.272 63.200 -0.161 0.000 1.779 251 S HN 1.892 nan 8.310 nan 0.000 0.565 252 N N 1.094 119.786 118.700 -0.013 0.000 2.732 252 N HA -0.181 4.561 4.740 0.003 0.000 0.250 252 N C -0.006 175.486 175.510 -0.031 0.000 1.097 252 N CA 2.057 55.079 53.050 -0.048 0.000 0.812 252 N CB -1.612 36.877 38.487 0.003 0.000 1.148 252 N HN 1.878 nan 8.380 nan 0.000 0.572 253 A N -0.289 122.503 122.820 -0.047 0.000 2.302 253 A HA 0.528 4.850 4.320 0.003 0.000 0.285 253 A C 0.012 177.569 177.584 -0.044 0.000 1.105 253 A CA -0.428 51.498 52.037 -0.185 0.000 0.816 253 A CB 0.211 18.721 19.000 -0.817 0.000 1.067 253 A HN 0.313 nan 8.150 nan 0.000 0.489 254 F N 2.069 121.912 119.950 -0.180 0.000 2.399 254 F HA 0.531 5.061 4.527 0.004 0.000 0.342 254 F C -0.118 175.596 175.800 -0.144 0.000 1.106 254 F CA 0.509 58.410 58.000 -0.165 0.000 1.196 254 F CB 0.595 39.533 39.000 -0.103 0.000 1.163 254 F HN 0.622 nan 8.300 nan 0.000 0.547 255 Y N 4.404 124.307 120.300 -0.663 0.000 2.638 255 Y HA 0.761 5.313 4.550 0.003 0.000 0.335 255 Y C -2.399 173.190 175.900 -0.518 0.000 1.155 255 Y CA -1.861 55.942 58.100 -0.494 0.000 1.046 255 Y CB 1.178 39.219 38.460 -0.699 0.000 1.303 255 Y HN 0.698 nan 8.280 nan 0.000 0.460 256 L N 1.901 122.961 121.223 -0.272 0.000 2.545 256 L HA 0.626 4.968 4.340 0.003 0.000 0.258 256 L C -2.449 174.288 176.870 -0.223 0.000 0.942 256 L CA -0.874 53.831 54.840 -0.224 0.000 0.855 256 L CB 2.117 44.103 42.059 -0.120 0.000 1.374 256 L HN 0.708 nan 8.230 nan 0.000 0.411 257 Y N 5.268 125.690 120.300 0.204 0.000 2.341 257 Y HA 0.754 5.306 4.550 0.004 0.000 0.338 257 Y C 0.187 176.193 175.900 0.176 0.000 0.965 257 Y CA -0.627 57.609 58.100 0.228 0.000 1.108 257 Y CB 1.628 40.286 38.460 0.330 0.000 1.180 257 Y HN 0.602 nan 8.280 nan 0.000 0.458 258 I N 0.729 121.487 120.570 0.314 0.000 3.002 258 I HA 0.738 4.910 4.170 0.003 0.000 0.310 258 I C -1.656 174.598 176.117 0.228 0.000 1.087 258 I CA -1.376 60.076 61.300 0.253 0.000 1.017 258 I CB 2.662 40.814 38.000 0.254 0.000 1.226 258 I HN 0.411 nan 8.210 nan 0.000 0.443 259 L N 3.259 124.555 121.223 0.122 0.000 2.349 259 L HA 0.414 4.756 4.340 0.003 0.000 0.278 259 L C -0.513 176.141 176.870 -0.361 0.000 0.996 259 L CA -0.785 54.030 54.840 -0.040 0.000 0.825 259 L CB 1.561 43.591 42.059 -0.048 0.000 1.243 259 L HN 0.720 nan 8.230 nan 0.000 0.412 260 D N 4.070 124.136 120.400 -0.558 0.000 2.393 260 D HA 0.141 4.783 4.640 0.003 0.000 0.246 260 D C -2.057 173.829 176.300 -0.690 0.000 1.275 260 D CA -1.790 51.470 54.000 -1.234 0.000 0.979 260 D CB 0.573 40.935 40.800 -0.730 0.000 1.101 260 D HN 0.140 nan 8.370 nan 0.000 0.505 261 P HA -0.019 nan 4.420 nan 0.000 0.222 261 P C 0.143 177.305 177.300 -0.229 0.000 1.147 261 P CA 1.043 63.963 63.100 -0.299 0.000 0.790 261 P CB 0.158 31.748 31.700 -0.183 0.000 0.780 262 D N -1.093 119.146 120.400 -0.268 0.000 2.388 262 D HA 0.072 4.714 4.640 0.003 0.000 0.221 262 D C 0.135 176.187 176.300 -0.412 0.000 1.133 262 D CA -0.011 53.789 54.000 -0.333 0.000 0.831 262 D CB -0.170 40.376 40.800 -0.423 0.000 0.962 262 D HN 0.002 nan 8.370 nan 0.000 0.502 263 N N 1.016 119.532 118.700 -0.308 0.000 2.878 263 N HA -0.155 4.587 4.740 0.003 0.000 0.247 263 N C -0.389 175.021 175.510 -0.167 0.000 1.021 263 N CA 0.593 53.511 53.050 -0.220 0.000 0.873 263 N CB -1.630 36.752 38.487 -0.175 0.000 1.128 263 N HN 0.473 nan 8.380 nan 0.000 0.571 264 H N 0.971 120.006 119.070 -0.058 0.000 2.929 264 H HA 0.130 4.688 4.556 0.003 0.000 0.317 264 H C 1.176 176.527 175.328 0.038 0.000 1.031 264 H CA 0.204 56.254 56.048 0.004 0.000 1.466 264 H CB 0.637 30.443 29.762 0.074 0.000 1.482 264 H HN 0.154 nan 8.280 nan 0.000 0.561 265 R N 3.887 124.501 120.500 0.189 0.000 2.254 265 R HA 0.244 4.586 4.340 0.003 0.000 0.318 265 R C -0.770 175.731 176.300 0.334 0.000 1.031 265 R CA -0.606 55.614 56.100 0.199 0.000 0.905 265 R CB 0.295 30.645 30.300 0.083 0.000 1.050 265 R HN 0.408 nan 8.270 nan 0.000 0.456 266 I N 3.638 124.429 120.570 0.368 0.000 2.406 266 I HA 0.260 4.432 4.170 0.003 0.000 0.290 266 I C -0.010 176.313 176.117 0.344 0.000 0.999 266 I CA -0.561 60.983 61.300 0.406 0.000 1.124 266 I CB 1.579 39.853 38.000 0.458 0.000 1.289 266 I HN 0.721 nan 8.210 nan 0.000 0.441 267 E N 6.265 126.632 120.200 0.279 0.000 2.216 267 E HA 0.494 4.846 4.350 0.003 0.000 0.279 267 E C -1.156 175.516 176.600 0.120 0.000 0.997 267 E CA -0.660 55.773 56.400 0.054 0.000 0.817 267 E CB 1.423 31.088 29.700 -0.058 0.000 1.096 267 E HN 0.328 nan 8.360 nan 0.000 0.393 268 I N 4.109 124.725 120.570 0.076 0.000 2.460 268 I HA 0.362 4.534 4.170 0.003 0.000 0.298 268 I C -0.697 175.551 176.117 0.218 0.000 0.989 268 I CA -0.720 60.671 61.300 0.153 0.000 1.173 268 I CB 0.760 38.818 38.000 0.097 0.000 1.338 268 I HN 0.613 nan 8.210 nan 0.000 0.456 269 Y N 3.447 123.812 120.300 0.110 0.000 2.479 269 Y HA 0.569 5.121 4.550 0.003 0.000 0.338 269 Y C -0.773 175.227 175.900 0.166 0.000 1.055 269 Y CA -0.289 57.911 58.100 0.168 0.000 1.023 269 Y CB 2.141 40.726 38.460 0.209 0.000 1.287 269 Y HN 0.701 nan 8.280 nan 0.000 0.447 270 T N 4.701 119.218 114.554 -0.061 0.000 2.942 270 T HA 0.316 4.668 4.350 0.003 0.000 0.327 270 T C -1.537 173.096 174.700 -0.110 0.000 1.360 270 T CA -0.264 61.831 62.100 -0.007 0.000 1.055 270 T CB 1.380 70.287 68.868 0.065 0.000 1.261 270 T HN 0.819 nan 8.240 nan 0.000 0.485 271 Q N 1.419 121.207 119.800 -0.020 0.000 2.470 271 Q HA -0.138 4.204 4.340 0.003 0.000 0.290 271 Q C -0.420 175.577 176.000 -0.005 0.000 1.353 271 Q CA 0.998 56.810 55.803 0.015 0.000 0.787 271 Q CB -1.229 27.528 28.738 0.032 0.000 1.158 271 Q HN 0.855 nan 8.270 nan 0.000 0.426 272 D N -0.084 120.295 120.400 -0.034 0.000 2.440 272 D HA 0.316 4.958 4.640 0.003 0.000 0.269 272 D C 0.318 176.665 176.300 0.079 0.000 1.249 272 D CA 0.017 54.021 54.000 0.006 0.000 1.055 272 D CB 0.295 41.083 40.800 -0.021 0.000 1.104 272 D HN 0.262 nan 8.370 nan 0.000 0.561 273 Y N -3.701 116.640 120.300 0.068 0.000 2.630 273 Y HA 0.500 5.052 4.550 0.003 0.000 0.337 273 Y C -0.695 175.261 175.900 0.093 0.000 1.051 273 Y CA -1.979 56.168 58.100 0.078 0.000 1.121 273 Y CB 0.416 38.902 38.460 0.043 0.000 1.299 273 Y HN 0.386 nan 8.280 nan 0.000 0.498 274 Y N 1.714 122.119 120.300 0.175 0.000 2.442 274 Y HA 0.349 4.901 4.550 0.003 0.000 0.330 274 Y C 0.828 176.774 175.900 0.078 0.000 1.129 274 Y CA 0.636 58.779 58.100 0.072 0.000 1.365 274 Y CB 1.224 39.733 38.460 0.080 0.000 1.233 274 Y HN 0.861 nan 8.280 nan 0.000 0.529 275 T N 0.400 114.482 114.554 -0.786 0.000 3.170 275 T HA 0.204 4.556 4.350 0.003 0.000 0.288 275 T C 1.480 175.690 174.700 -0.817 0.000 0.992 275 T CA 0.174 61.849 62.100 -0.707 0.000 0.909 275 T CB -0.082 68.317 68.868 -0.781 0.000 1.133 275 T HN 0.744 nan 8.240 nan 0.000 0.530 276 G N 1.326 109.322 108.800 -1.340 0.000 2.471 276 G HA2 -0.001 3.961 3.960 0.003 0.000 0.219 276 G HA3 -0.001 3.961 3.960 0.003 0.000 0.219 276 G C 0.160 174.980 174.900 -0.133 0.000 1.125 276 G CA 0.097 44.873 45.100 -0.540 0.000 0.775 276 G HN 0.469 nan 8.290 nan 0.000 0.548 277 D N 0.405 120.739 120.400 -0.111 0.000 2.389 277 D HA 0.212 4.854 4.640 0.003 0.000 0.247 277 D C -1.015 175.315 176.300 0.049 0.000 1.128 277 D CA -1.866 52.183 54.000 0.082 0.000 0.884 277 D CB 1.743 42.636 40.800 0.154 0.000 1.194 277 D HN 0.060 nan 8.370 nan 0.000 0.441 278 P HA -0.087 nan 4.420 nan 0.000 0.226 278 P C 0.225 177.555 177.300 0.050 0.000 1.153 278 P CA 0.775 63.905 63.100 0.051 0.000 0.777 278 P CB 0.318 32.040 31.700 0.036 0.000 0.794 279 D N -1.418 119.012 120.400 0.050 0.000 2.427 279 D HA -0.003 4.639 4.640 0.003 0.000 0.224 279 D C 0.223 176.552 176.300 0.048 0.000 1.157 279 D CA -0.879 53.148 54.000 0.046 0.000 0.828 279 D CB -1.544 39.280 40.800 0.040 0.000 0.974 279 D HN -0.044 nan 8.370 nan 0.000 0.498 280 N N 2.088 120.819 118.700 0.051 0.000 2.217 280 N HA -0.024 4.718 4.740 0.003 0.000 0.268 280 N C -2.390 173.152 175.510 0.053 0.000 1.290 280 N CA -0.555 52.524 53.050 0.048 0.000 0.831 280 N CB 0.431 38.934 38.487 0.027 0.000 1.057 280 N HN -0.032 nan 8.380 nan 0.000 0.481 281 P HA 0.062 nan 4.420 nan 0.000 0.271 281 P C -0.581 176.742 177.300 0.037 0.000 1.233 281 P CA -0.242 62.872 63.100 0.023 0.000 0.764 281 P CB 0.375 32.069 31.700 -0.009 0.000 0.825 282 T N 1.571 116.152 114.554 0.045 0.000 2.918 282 T HA 0.428 4.780 4.350 0.003 0.000 0.302 282 T C 0.219 174.937 174.700 0.030 0.000 1.045 282 T CA -0.423 61.715 62.100 0.063 0.000 1.114 282 T CB 0.145 69.055 68.868 0.071 0.000 0.965 282 T HN 0.161 nan 8.240 nan 0.000 0.540 283 I N 2.096 122.694 120.570 0.046 0.000 2.418 283 I HA 0.305 4.477 4.170 0.003 0.000 0.287 283 I C 0.015 176.161 176.117 0.048 0.000 1.008 283 I CA -0.775 60.513 61.300 -0.021 0.000 1.104 283 I CB 2.117 40.094 38.000 -0.039 0.000 1.264 283 I HN 0.665 nan 8.210 nan 0.000 0.438 284 T N 4.692 119.241 114.554 -0.009 0.000 2.770 284 T HA 0.405 4.757 4.350 0.003 0.000 0.283 284 T C -0.990 173.743 174.700 0.055 0.000 0.988 284 T CA -0.380 61.783 62.100 0.104 0.000 0.957 284 T CB 0.551 69.476 68.868 0.095 0.000 0.930 284 T HN 0.271 nan 8.240 nan 0.000 0.443 285 W N 2.376 123.703 121.300 0.046 0.000 2.512 285 W HA 0.447 5.109 4.660 0.003 0.000 0.335 285 W C 0.694 177.257 176.519 0.072 0.000 1.088 285 W CA -0.936 56.440 57.345 0.052 0.000 1.236 285 W CB 0.586 30.050 29.460 0.007 0.000 1.307 285 W HN 0.459 nan 8.180 nan 0.000 0.567 286 N N 1.412 120.305 118.700 0.321 0.000 2.520 286 N HA -0.011 4.731 4.740 0.003 0.000 0.273 286 N C 0.802 176.360 175.510 0.080 0.000 1.155 286 N CA 0.034 53.221 53.050 0.230 0.000 0.967 286 N CB 1.774 40.456 38.487 0.324 0.000 1.092 286 N HN 0.495 nan 8.380 nan 0.000 0.457 287 V N 4.560 124.415 119.914 -0.097 0.000 2.568 287 V HA -0.185 3.937 4.120 0.003 0.000 0.253 287 V C 1.540 177.305 176.094 -0.549 0.000 1.072 287 V CA 1.669 63.721 62.300 -0.413 0.000 1.084 287 V CB -0.790 30.518 31.823 -0.858 0.000 0.676 287 V HN 0.686 nan 8.190 nan 0.000 0.469 288 H N -1.052 117.843 119.070 -0.291 0.000 2.539 288 H HA 0.134 4.692 4.556 0.003 0.000 0.267 288 H C 0.646 175.469 175.328 -0.842 0.000 0.982 288 H CA 0.395 56.134 56.048 -0.514 0.000 1.146 288 H CB -0.065 29.384 29.762 -0.522 0.000 1.382 288 H HN 0.442 nan 8.280 nan 0.000 0.577 289 D N 1.414 121.414 120.400 -0.667 0.000 2.346 289 D HA -0.082 4.560 4.640 0.003 0.000 0.260 289 D C 1.046 177.105 176.300 -0.402 0.000 1.252 289 D CA -0.028 53.472 54.000 -0.833 0.000 0.895 289 D CB 0.408 41.154 40.800 -0.090 0.000 1.097 289 D HN 0.068 nan 8.370 nan 0.000 0.489 290 N N 2.883 121.356 118.700 -0.378 0.000 2.571 290 N HA -0.096 4.646 4.740 0.003 0.000 0.189 290 N C 0.835 176.308 175.510 -0.061 0.000 1.154 290 N CA 0.786 53.754 53.050 -0.138 0.000 0.907 290 N CB 0.210 38.704 38.487 0.012 0.000 0.977 290 N HN 0.485 nan 8.380 nan 0.000 0.449 291 Q N -0.726 119.066 119.800 -0.012 0.000 2.280 291 Q HA 0.096 4.438 4.340 0.003 0.000 0.201 291 Q C 1.441 177.457 176.000 0.027 0.000 0.890 291 Q CA -0.198 55.651 55.803 0.076 0.000 0.947 291 Q CB 0.425 29.209 28.738 0.077 0.000 1.081 291 Q HN 0.498 nan 8.270 nan 0.000 0.502 292 R N 0.163 120.549 120.500 -0.190 0.000 2.115 292 R HA 0.013 4.355 4.340 0.003 0.000 0.226 292 R C 1.640 177.508 176.300 -0.719 0.000 1.100 292 R CA 0.797 56.462 56.100 -0.725 0.000 0.980 292 R CB 0.088 30.134 30.300 -0.423 0.000 0.875 292 R HN 0.059 nan 8.270 nan 0.000 0.445 293 R N -0.026 120.244 120.500 -0.385 0.000 2.140 293 R HA 0.114 4.456 4.340 0.003 0.000 0.200 293 R C -0.238 175.935 176.300 -0.211 0.000 1.069 293 R CA 0.532 56.430 56.100 -0.337 0.000 1.088 293 R CB 0.284 30.384 30.300 -0.333 0.000 1.012 293 R HN 0.145 nan 8.270 nan 0.000 0.500 294 D N -0.145 120.161 120.400 -0.157 0.000 2.381 294 D HA 0.030 4.672 4.640 0.003 0.000 0.235 294 D C 0.311 176.598 176.300 -0.021 0.000 1.068 294 D CA -0.432 53.516 54.000 -0.086 0.000 0.832 294 D CB 0.766 41.533 40.800 -0.055 0.000 1.101 294 D HN 0.169 nan 8.370 nan 0.000 0.515 295 W N 4.572 125.705 121.300 -0.279 0.000 2.392 295 W HA -0.115 4.547 4.660 0.003 0.000 0.279 295 W C 0.026 176.602 176.519 0.094 0.000 1.225 295 W CA 0.162 57.435 57.345 -0.121 0.000 1.233 295 W CB 0.127 29.500 29.460 -0.146 0.000 1.122 295 W HN 0.613 nan 8.180 nan 0.000 0.561 296 W N 0.257 121.595 121.300 0.062 0.000 3.256 296 W HA 0.264 4.926 4.660 0.003 0.000 0.269 296 W C 1.876 178.362 176.519 -0.055 0.000 1.310 296 W CA 0.716 58.031 57.345 -0.049 0.000 1.673 296 W CB -1.372 28.093 29.460 0.009 0.000 1.115 296 W HN 0.212 nan 8.180 nan 0.000 0.686 297 G N 0.950 109.824 108.800 0.124 0.000 2.159 297 G HA2 -0.298 3.664 3.960 0.003 0.000 0.256 297 G HA3 -0.298 3.664 3.960 0.003 0.000 0.256 297 G C 0.345 175.269 174.900 0.039 0.000 0.977 297 G CA -0.102 45.038 45.100 0.067 0.000 0.652 297 G HN 0.147 nan 8.290 nan 0.000 0.531 298 N N 1.945 120.686 118.700 0.069 0.000 2.454 298 N HA 0.323 5.065 4.740 0.003 0.000 0.254 298 N C -1.857 173.628 175.510 -0.041 0.000 1.228 298 N CA -0.563 52.501 53.050 0.024 0.000 0.900 298 N CB 0.848 39.379 38.487 0.073 0.000 1.089 298 N HN 0.275 nan 8.380 nan 0.000 0.449 299 P HA 0.077 nan 4.420 nan 0.000 0.274 299 P C -0.544 176.709 177.300 -0.080 0.000 1.231 299 P CA -0.280 62.769 63.100 -0.086 0.000 0.790 299 P CB 0.732 32.375 31.700 -0.096 0.000 0.951 300 V N 3.350 123.213 119.914 -0.087 0.000 2.368 300 V HA 0.089 4.211 4.120 0.003 0.000 0.266 300 V C 0.878 176.944 176.094 -0.047 0.000 1.045 300 V CA -0.676 61.524 62.300 -0.167 0.000 0.899 300 V CB 0.831 32.473 31.823 -0.302 0.000 1.006 300 V HN 0.406 nan 8.190 nan 0.000 0.470 301 V N 4.337 124.231 119.914 -0.033 0.000 2.872 301 V HA 0.187 4.309 4.120 0.003 0.000 0.307 301 V C -1.371 174.791 176.094 0.113 0.000 1.072 301 V CA -0.905 61.424 62.300 0.048 0.000 1.148 301 V CB 0.254 32.109 31.823 0.054 0.000 0.954 301 V HN 0.619 nan 8.190 nan 0.000 0.490 302 P HA -0.140 nan 4.420 nan 0.000 0.216 302 P C 2.041 179.462 177.300 0.201 0.000 1.150 302 P CA 1.977 65.213 63.100 0.225 0.000 0.837 302 P CB -0.023 31.766 31.700 0.149 0.000 0.786 303 S N -2.279 113.497 115.700 0.127 0.000 2.419 303 S HA -0.216 4.256 4.470 0.003 0.000 0.235 303 S C 1.937 176.577 174.600 0.067 0.000 1.019 303 S CA 0.662 58.910 58.200 0.080 0.000 0.982 303 S CB -1.732 61.498 63.200 0.049 0.000 0.789 303 S HN 0.232 nan 8.310 nan 0.000 0.490 304 W N 1.153 122.391 121.300 -0.103 0.000 2.363 304 W HA -0.038 4.624 4.660 0.003 0.000 0.296 304 W C 1.556 178.029 176.519 -0.077 0.000 1.212 304 W CA 1.240 58.475 57.345 -0.183 0.000 1.260 304 W CB -0.253 28.983 29.460 -0.373 0.000 1.131 304 W HN 0.334 nan 8.180 nan 0.000 0.530 305 Y N -0.911 119.568 120.300 0.298 0.000 2.420 305 Y HA -0.053 4.500 4.550 0.004 0.000 0.292 305 Y C 2.781 178.715 175.900 0.057 0.000 1.119 305 Y CA 1.801 60.012 58.100 0.186 0.000 1.229 305 Y CB -1.016 37.554 38.460 0.184 0.000 1.026 305 Y HN -0.004 nan 8.280 nan 0.000 0.554 306 T N -3.505 111.150 114.554 0.169 0.000 3.015 306 T HA 0.112 4.464 4.350 0.003 0.000 0.250 306 T C 0.407 175.106 174.700 -0.003 0.000 1.057 306 T CA 0.070 62.220 62.100 0.083 0.000 1.066 306 T CB 0.124 69.040 68.868 0.079 0.000 0.959 306 T HN -0.128 nan 8.240 nan 0.000 0.488 307 E N 1.505 121.665 120.200 -0.067 0.000 2.191 307 E HA 0.787 5.139 4.350 0.003 0.000 0.278 307 E C -0.621 175.834 176.600 -0.242 0.000 0.972 307 E CA -0.568 55.758 56.400 -0.124 0.000 0.804 307 E CB 1.857 31.490 29.700 -0.112 0.000 1.110 307 E HN 0.541 nan 8.360 nan 0.000 0.394 308 A N 1.532 124.243 122.820 -0.182 0.000 2.586 308 A HA 0.560 4.882 4.320 0.003 0.000 0.290 308 A C -0.777 176.755 177.584 -0.085 0.000 1.086 308 A CA -0.710 51.209 52.037 -0.196 0.000 0.665 308 A CB 1.214 20.118 19.000 -0.160 0.000 1.279 308 A HN 0.399 nan 8.150 nan 0.000 0.423 309 S N 0.823 116.506 115.700 -0.028 0.000 2.565 309 S HA 0.347 4.819 4.470 0.003 0.000 0.274 309 S C 0.129 174.734 174.600 0.009 0.000 1.309 309 S CA -0.454 57.776 58.200 0.049 0.000 1.043 309 S CB 0.661 63.985 63.200 0.207 0.000 0.939 309 S HN 0.552 nan 8.310 nan 0.000 0.504 310 K N 1.302 121.703 120.400 0.003 0.000 2.440 310 K HA 0.230 4.552 4.320 0.003 0.000 0.270 310 K C 0.051 176.622 176.600 -0.050 0.000 0.980 310 K CA -0.234 56.031 56.287 -0.037 0.000 0.953 310 K CB 0.273 32.755 32.500 -0.032 0.000 0.925 310 K HN 0.461 nan 8.250 nan 0.000 0.497 311 V N 0.427 120.275 119.914 -0.111 0.000 2.815 311 V HA 0.543 4.665 4.120 0.003 0.000 0.314 311 V C -0.610 175.407 176.094 -0.127 0.000 1.064 311 V CA -1.110 61.111 62.300 -0.131 0.000 0.952 311 V CB 1.295 32.993 31.823 -0.209 0.000 1.020 311 V HN 0.550 nan 8.190 nan 0.000 0.439 312 L N 3.004 124.162 121.223 -0.108 0.000 2.360 312 L HA 0.572 4.914 4.340 0.003 0.000 0.271 312 L C 0.110 176.919 176.870 -0.102 0.000 1.057 312 L CA -0.744 54.041 54.840 -0.092 0.000 0.803 312 L CB 1.543 43.559 42.059 -0.071 0.000 1.207 312 L HN 0.988 nan 8.230 nan 0.000 0.445 313 D N 1.033 121.381 120.400 -0.086 0.000 2.447 313 D HA 0.086 4.728 4.640 0.003 0.000 0.265 313 D C 0.693 176.959 176.300 -0.057 0.000 1.250 313 D CA -0.516 53.439 54.000 -0.075 0.000 1.046 313 D CB 0.735 41.496 40.800 -0.066 0.000 1.095 313 D HN 0.129 nan 8.370 nan 0.000 0.555 314 L N -0.167 121.032 121.223 -0.040 0.000 2.395 314 L HA 0.027 4.369 4.340 0.003 0.000 0.218 314 L C 1.248 178.125 176.870 0.011 0.000 1.130 314 L CA 1.159 55.988 54.840 -0.019 0.000 0.826 314 L CB -1.043 41.019 42.059 0.004 0.000 0.941 314 L HN 0.418 nan 8.230 nan 0.000 0.451 315 D N -0.575 119.826 120.400 0.002 0.000 2.340 315 D HA 0.101 4.743 4.640 0.003 0.000 0.220 315 D C 1.643 177.944 176.300 0.002 0.000 1.039 315 D CA 0.939 54.945 54.000 0.009 0.000 0.866 315 D CB 0.457 41.258 40.800 0.002 0.000 0.913 315 D HN 0.336 nan 8.370 nan 0.000 0.523 316 G N 1.202 109.995 108.800 -0.012 0.000 2.143 316 G HA2 -0.244 3.718 3.960 0.003 0.000 0.249 316 G HA3 -0.244 3.718 3.960 0.003 0.000 0.249 316 G C 0.156 175.041 174.900 -0.025 0.000 0.981 316 G CA -0.350 44.739 45.100 -0.018 0.000 0.665 316 G HN 0.190 nan 8.290 nan 0.000 0.528 317 N N -0.049 118.633 118.700 -0.030 0.000 2.509 317 N HA 0.470 5.212 4.740 0.003 0.000 0.287 317 N C 0.581 176.060 175.510 -0.050 0.000 1.121 317 N CA -0.355 52.674 53.050 -0.035 0.000 0.977 317 N CB 1.767 40.235 38.487 -0.032 0.000 1.167 317 N HN 0.075 nan 8.380 nan 0.000 0.476 318 V N 2.208 122.091 119.914 -0.051 0.000 2.585 318 V HA -0.040 4.082 4.120 0.003 0.000 0.296 318 V C 0.846 176.892 176.094 -0.081 0.000 1.035 318 V CA -0.122 62.139 62.300 -0.066 0.000 1.084 318 V CB 0.286 32.075 31.823 -0.057 0.000 0.953 318 V HN 0.440 nan 8.190 nan 0.000 0.483 319 Q N 4.142 123.875 119.800 -0.111 0.000 2.313 319 Q HA 0.105 4.447 4.340 0.003 0.000 0.266 319 Q C 0.506 176.434 176.000 -0.120 0.000 0.989 319 Q CA -0.119 55.605 55.803 -0.131 0.000 0.890 319 Q CB 0.795 29.415 28.738 -0.196 0.000 1.200 319 Q HN 0.864 nan 8.270 nan 0.000 0.396 320 E N 2.746 122.885 120.200 -0.101 0.000 2.442 320 E HA 0.001 4.353 4.350 0.003 0.000 0.262 320 E C -0.407 176.132 176.600 -0.103 0.000 1.004 320 E CA 0.349 56.697 56.400 -0.087 0.000 0.928 320 E CB 0.579 30.237 29.700 -0.071 0.000 0.937 320 E HN 0.405 nan 8.360 nan 0.000 0.446 321 I N 2.539 123.058 120.570 -0.086 0.000 2.359 321 I HA 0.189 4.361 4.170 0.003 0.000 0.294 321 I C -0.236 175.841 176.117 -0.066 0.000 0.987 321 I CA -1.006 60.242 61.300 -0.086 0.000 1.225 321 I CB 0.971 38.928 38.000 -0.072 0.000 1.366 321 I HN 0.402 nan 8.210 nan 0.000 0.466 322 I N 5.839 126.369 120.570 -0.066 0.000 2.392 322 I HA 0.220 4.392 4.170 0.003 0.000 0.295 322 I C 0.342 176.438 176.117 -0.035 0.000 0.985 322 I CA -0.358 60.913 61.300 -0.049 0.000 1.221 322 I CB 1.290 39.259 38.000 -0.051 0.000 1.366 322 I HN 0.507 nan 8.210 nan 0.000 0.467 323 E N 5.525 125.710 120.200 -0.026 0.000 2.338 323 E HA 0.146 4.498 4.350 0.003 0.000 0.272 323 E C 0.033 176.626 176.600 -0.012 0.000 1.029 323 E CA -0.686 55.705 56.400 -0.016 0.000 0.872 323 E CB 0.740 30.433 29.700 -0.012 0.000 1.015 323 E HN 0.422 nan 8.360 nan 0.000 0.417 324 R N 2.356 122.853 120.500 -0.005 0.000 2.522 324 R HA -0.010 4.332 4.340 0.003 0.000 0.284 324 R C 0.776 177.073 176.300 -0.005 0.000 1.032 324 R CA 0.879 56.976 56.100 -0.005 0.000 1.049 324 R CB 0.474 30.777 30.300 0.005 0.000 0.956 324 R HN 0.689 nan 8.270 nan 0.000 0.422 325 T N -0.825 113.723 114.554 -0.011 0.000 2.990 325 T HA 0.093 4.445 4.350 0.003 0.000 0.249 325 T C 0.286 174.980 174.700 -0.010 0.000 1.039 325 T CA -0.313 61.782 62.100 -0.008 0.000 1.036 325 T CB 0.205 69.067 68.868 -0.010 0.000 0.994 325 T HN 0.465 nan 8.240 nan 0.000 0.489 326 D N 2.738 123.123 120.400 -0.026 0.000 2.361 326 D HA 0.214 4.856 4.640 0.003 0.000 0.239 326 D C -0.136 176.152 176.300 -0.020 0.000 1.200 326 D CA -0.150 53.822 54.000 -0.048 0.000 0.915 326 D CB 0.280 41.016 40.800 -0.106 0.000 1.170 326 D HN 0.228 nan 8.370 nan 0.000 0.444 327 D N -0.250 120.144 120.400 -0.011 0.000 2.506 327 D HA -0.021 4.621 4.640 0.003 0.000 0.234 327 D C 0.133 176.546 176.300 0.188 0.000 1.143 327 D CA 0.441 54.498 54.000 0.096 0.000 0.871 327 D CB 0.338 41.247 40.800 0.181 0.000 1.190 327 D HN 0.047 nan 8.370 nan 0.000 0.459 328 S N 1.195 116.987 115.700 0.154 0.000 2.489 328 S HA 0.046 4.518 4.470 0.003 0.000 0.277 328 S C 1.127 175.738 174.600 0.018 0.000 1.230 328 S CA -0.629 57.627 58.200 0.094 0.000 1.053 328 S CB 1.033 64.241 63.200 0.014 0.000 0.955 328 S HN 0.452 nan 8.310 nan 0.000 0.488 329 E N 4.012 124.175 120.200 -0.062 0.000 2.085 329 E HA -0.182 4.170 4.350 0.003 0.000 0.194 329 E C 1.789 178.030 176.600 -0.598 0.000 0.994 329 E CA 1.457 57.588 56.400 -0.449 0.000 0.801 329 E CB -0.169 29.309 29.700 -0.371 0.000 0.743 329 E HN 0.862 nan 8.360 nan 0.000 0.453 330 L N 0.868 121.665 121.223 -0.710 0.000 1.990 330 L HA -0.241 4.101 4.340 0.003 0.000 0.213 330 L C 2.306 179.031 176.870 -0.241 0.000 1.072 330 L CA 1.741 56.231 54.840 -0.582 0.000 0.755 330 L CB -0.246 41.608 42.059 -0.342 0.000 0.889 330 L HN 0.175 nan 8.230 nan 0.000 0.432 331 E N -0.285 119.831 120.200 -0.141 0.000 2.110 331 E HA -0.178 4.174 4.350 0.003 0.000 0.193 331 E C 2.089 178.674 176.600 -0.025 0.000 0.988 331 E CA 1.759 58.133 56.400 -0.043 0.000 0.804 331 E CB -0.365 29.337 29.700 0.003 0.000 0.745 331 E HN 0.651 nan 8.360 nan 0.000 0.458 332 V N -0.768 119.101 119.914 -0.074 0.000 3.461 332 V HA 0.031 4.153 4.120 0.003 0.000 0.267 332 V C 1.879 177.932 176.094 -0.068 0.000 1.186 332 V CA 1.614 63.902 62.300 -0.020 0.000 1.154 332 V CB -0.439 31.353 31.823 -0.051 0.000 0.802 332 V HN 0.239 nan 8.190 nan 0.000 0.474 333 T N -0.973 113.491 114.554 -0.150 0.000 3.058 333 T HA 0.283 4.635 4.350 0.003 0.000 0.247 333 T C 1.474 176.156 174.700 -0.031 0.000 0.987 333 T CA 0.937 62.956 62.100 -0.135 0.000 1.062 333 T CB 0.061 68.797 68.868 -0.220 0.000 1.048 333 T HN 0.650 nan 8.240 nan 0.000 0.468 334 I N -0.904 119.650 120.570 -0.027 0.000 4.338 334 I HA 0.606 4.778 4.170 0.003 0.000 0.329 334 I C 0.878 177.021 176.117 0.043 0.000 1.378 334 I CA -0.921 60.395 61.300 0.026 0.000 1.170 334 I CB 0.249 38.273 38.000 0.042 0.000 1.206 334 I HN 0.212 nan 8.210 nan 0.000 0.432 335 G N 0.758 109.579 108.800 0.035 0.000 2.557 335 G HA2 0.488 4.450 3.960 0.003 0.000 0.292 335 G HA3 0.488 4.450 3.960 0.003 0.000 0.292 335 G C 0.991 175.936 174.900 0.075 0.000 1.237 335 G CA 0.058 45.186 45.100 0.047 0.000 0.978 335 G HN 0.227 nan 8.290 nan 0.000 0.498 336 A N -0.586 122.276 122.820 0.071 0.000 1.948 336 A HA -0.069 4.253 4.320 0.003 0.000 0.220 336 A C 1.585 179.231 177.584 0.103 0.000 1.177 336 A CA 2.112 54.197 52.037 0.080 0.000 0.636 336 A CB -0.190 18.848 19.000 0.063 0.000 0.815 336 A HN 0.478 nan 8.150 nan 0.000 0.449 337 D N -0.789 119.676 120.400 0.109 0.000 2.402 337 D HA 0.237 4.879 4.640 0.003 0.000 0.216 337 D C 0.845 177.267 176.300 0.203 0.000 1.128 337 D CA 0.579 54.663 54.000 0.141 0.000 0.833 337 D CB 0.070 40.941 40.800 0.119 0.000 0.971 337 D HN 0.379 nan 8.370 nan 0.000 0.503 338 G N 0.680 109.591 108.800 0.186 0.000 2.547 338 G HA2 0.522 4.484 3.960 0.003 0.000 0.291 338 G HA3 0.522 4.484 3.960 0.003 0.000 0.291 338 G C -0.499 174.592 174.900 0.319 0.000 1.211 338 G CA -0.480 44.739 45.100 0.198 0.000 0.950 338 G HN 0.132 nan 8.290 nan 0.000 0.504 339 F N -1.252 118.753 119.950 0.092 0.000 2.719 339 F HA 0.729 5.258 4.527 0.003 0.000 0.309 339 F C -0.529 175.304 175.800 0.055 0.000 1.138 339 F CA -0.962 57.027 58.000 -0.019 0.000 0.943 339 F CB 1.353 40.262 39.000 -0.151 0.000 1.304 339 F HN 0.830 nan 8.300 nan 0.000 0.445 340 S N 1.470 117.215 115.700 0.074 0.000 2.618 340 S HA 0.901 5.373 4.470 0.003 0.000 0.277 340 S C -1.353 173.323 174.600 0.126 0.000 1.138 340 S CA -0.733 57.452 58.200 -0.025 0.000 0.844 340 S CB 2.088 65.269 63.200 -0.032 0.000 1.127 340 S HN 1.424 nan 8.310 nan 0.000 0.474 341 F N -1.340 118.685 119.950 0.125 0.000 2.593 341 F HA 0.799 5.328 4.527 0.003 0.000 0.320 341 F C 0.808 176.650 175.800 0.071 0.000 1.060 341 F CA -0.955 57.085 58.000 0.066 0.000 0.940 341 F CB 1.148 40.211 39.000 0.104 0.000 1.268 341 F HN 0.493 nan 8.300 nan 0.000 0.475 342 T N -0.242 114.494 114.554 0.303 0.000 2.901 342 T HA 0.197 4.549 4.350 0.003 0.000 0.252 342 T C 0.490 175.411 174.700 0.368 0.000 1.035 342 T CA 0.682 62.922 62.100 0.233 0.000 1.142 342 T CB -0.131 68.804 68.868 0.111 0.000 0.869 342 T HN 0.451 nan 8.240 nan 0.000 0.442 343 R N 1.129 121.820 120.500 0.319 0.000 2.393 343 R HA 0.660 5.002 4.340 0.003 0.000 0.315 343 R C -0.679 175.540 176.300 -0.136 0.000 0.952 343 R CA -0.568 55.623 56.100 0.150 0.000 0.842 343 R CB 1.440 31.767 30.300 0.044 0.000 1.163 343 R HN 0.245 nan 8.270 nan 0.000 0.450 344 A N 1.838 124.343 122.820 -0.525 0.000 2.561 344 A HA 0.332 4.654 4.320 0.003 0.000 0.251 344 A C 1.350 178.651 177.584 -0.470 0.000 1.062 344 A CA 1.182 52.580 52.037 -1.065 0.000 0.761 344 A CB -0.579 18.001 19.000 -0.701 0.000 0.986 344 A HN 1.031 nan 8.150 nan 0.000 0.510 345 G N 1.785 110.349 108.800 -0.393 0.000 2.176 345 G HA2 -0.193 3.769 3.960 0.003 0.000 0.253 345 G HA3 -0.193 3.769 3.960 0.003 0.000 0.253 345 G C -0.093 174.743 174.900 -0.107 0.000 0.979 345 G CA 0.431 45.421 45.100 -0.183 0.000 0.641 345 G HN 1.072 nan 8.290 nan 0.000 0.530 346 D N 0.091 120.437 120.400 -0.090 0.000 2.381 346 D HA 0.528 5.170 4.640 0.003 0.000 0.235 346 D C 1.310 177.607 176.300 -0.006 0.000 1.068 346 D CA -0.711 53.266 54.000 -0.038 0.000 0.832 346 D CB 0.926 41.709 40.800 -0.028 0.000 1.101 346 D HN 0.010 nan 8.370 nan 0.000 0.515 347 E N 1.703 121.903 120.200 -0.001 0.000 2.150 347 E HA -0.111 4.241 4.350 0.003 0.000 0.193 347 E C -0.044 176.552 176.600 -0.006 0.000 0.985 347 E CA 0.586 57.002 56.400 0.027 0.000 0.814 347 E CB 0.007 29.718 29.700 0.018 0.000 0.752 347 E HN 0.538 nan 8.360 nan 0.000 0.466 348 D N -0.132 120.256 120.400 -0.019 0.000 2.434 348 D HA 0.113 4.755 4.640 0.003 0.000 0.252 348 D C 0.910 177.171 176.300 -0.065 0.000 1.185 348 D CA 1.196 55.175 54.000 -0.034 0.000 0.886 348 D CB 0.229 41.019 40.800 -0.017 0.000 1.148 348 D HN 0.262 nan 8.370 nan 0.000 0.483 349 G N 2.571 111.289 108.800 -0.136 0.000 2.148 349 G HA2 -0.240 3.722 3.960 0.003 0.000 0.254 349 G HA3 -0.240 3.722 3.960 0.003 0.000 0.254 349 G C 0.413 175.006 174.900 -0.512 0.000 0.981 349 G CA 0.378 45.334 45.100 -0.242 0.000 0.670 349 G HN 0.584 nan 8.290 nan 0.000 0.528 350 S N -0.614 114.817 115.700 -0.449 0.000 2.616 350 S HA 0.766 5.238 4.470 0.003 0.000 0.277 350 S C -0.614 173.517 174.600 -0.782 0.000 1.234 350 S CA -0.297 57.637 58.200 -0.443 0.000 1.028 350 S CB 0.881 64.017 63.200 -0.108 0.000 0.988 350 S HN 0.327 nan 8.310 nan 0.000 0.522 351 Y N 0.958 121.219 120.300 -0.064 0.000 2.425 351 Y HA 0.452 5.004 4.550 0.003 0.000 0.344 351 Y C 0.244 176.058 175.900 -0.142 0.000 0.969 351 Y CA -0.764 57.319 58.100 -0.029 0.000 1.052 351 Y CB 1.257 39.723 38.460 0.010 0.000 1.215 351 Y HN 0.585 nan 8.280 nan 0.000 0.451 352 H N 1.299 120.527 119.070 0.264 0.000 2.823 352 H HA 0.371 4.929 4.556 0.003 0.000 0.332 352 H C 0.550 175.978 175.328 0.167 0.000 0.980 352 H CA -0.483 55.690 56.048 0.207 0.000 1.286 352 H CB 1.897 31.727 29.762 0.113 0.000 1.541 352 H HN 0.928 nan 8.280 nan 0.000 0.521 353 G N 2.947 111.902 108.800 0.259 0.000 2.273 353 G HA2 -0.270 3.692 3.960 0.003 0.000 0.280 353 G HA3 -0.270 3.692 3.960 0.003 0.000 0.280 353 G C 0.049 175.033 174.900 0.141 0.000 1.047 353 G CA 0.929 46.135 45.100 0.175 0.000 0.869 353 G HN 0.683 nan 8.290 nan 0.000 0.502 354 Q N -1.762 118.122 119.800 0.140 0.000 2.686 354 Q HA 0.580 4.922 4.340 0.003 0.000 0.266 354 Q C -0.218 175.827 176.000 0.076 0.000 0.965 354 Q CA -0.147 55.721 55.803 0.108 0.000 0.894 354 Q CB 0.762 29.586 28.738 0.143 0.000 1.583 354 Q HN 1.327 nan 8.270 nan 0.000 0.405 355 A N 1.255 124.075 122.820 -0.001 0.000 2.272 355 A HA 0.740 5.062 4.320 0.003 0.000 0.275 355 A C 0.203 177.586 177.584 -0.334 0.000 1.096 355 A CA 0.220 52.198 52.037 -0.098 0.000 0.822 355 A CB 0.609 19.572 19.000 -0.062 0.000 1.088 355 A HN 0.854 nan 8.150 nan 0.000 0.495 356 S N 0.000 115.343 115.700 -0.595 0.000 2.498 356 S HA 0.000 4.472 4.470 0.003 0.000 0.327 356 S CA 0.000 57.462 58.200 -1.229 0.000 1.107 356 S CB 0.000 62.675 63.200 -0.875 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517