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 2iga_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 QASKGFKLG 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 56.391 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 5 I N 4.750 125.312 120.570 -0.012 0.000 2.322 5 I HA 0.296 4.468 4.170 0.002 0.000 0.292 5 I C -2.250 173.861 176.117 -0.010 0.000 1.060 5 I CA -1.875 59.411 61.300 -0.023 0.000 1.309 5 I CB 0.717 38.705 38.000 -0.020 0.000 1.415 5 I HN -0.015 nan 8.210 nan 0.000 0.492 6 P HA 0.139 nan 4.420 nan 0.000 0.276 6 P C -0.755 176.510 177.300 -0.059 0.000 1.244 6 P CA -0.791 62.284 63.100 -0.042 0.000 0.801 6 P CB 0.647 32.313 31.700 -0.056 0.000 1.006 7 K N 2.471 122.842 120.400 -0.047 0.000 2.349 7 K HA 0.246 4.567 4.320 0.002 0.000 0.288 7 K C -2.094 174.425 176.600 -0.135 0.000 1.058 7 K CA -1.471 54.777 56.287 -0.065 0.000 0.953 7 K CB -0.557 31.937 32.500 -0.011 0.000 0.997 7 K HN 0.303 nan 8.250 nan 0.000 0.477 8 P HA -0.106 nan 4.420 nan 0.000 0.267 8 P C 0.405 177.620 177.300 -0.141 0.000 1.200 8 P CA -0.321 62.590 63.100 -0.314 0.000 0.772 8 P CB 0.926 32.187 31.700 -0.733 0.000 0.855 9 V N 1.963 121.817 119.914 -0.099 0.000 2.719 9 V HA 0.010 4.131 4.120 0.002 0.000 0.252 9 V C 0.882 176.969 176.094 -0.012 0.000 1.065 9 V CA 1.328 63.603 62.300 -0.042 0.000 1.086 9 V CB -0.915 30.886 31.823 -0.037 0.000 0.700 9 V HN 0.692 nan 8.190 nan 0.000 0.467 10 A N 2.791 125.600 122.820 -0.018 0.000 2.540 10 A HA 0.343 4.664 4.320 0.002 0.000 0.239 10 A C -2.043 175.626 177.584 0.142 0.000 1.061 10 A CA -0.622 51.443 52.037 0.046 0.000 0.758 10 A CB -0.537 18.490 19.000 0.045 0.000 0.991 10 A HN 0.465 nan 8.150 nan 0.000 0.502 11 P HA 0.247 nan 4.420 nan 0.000 0.268 11 P C -0.015 177.291 177.300 0.010 0.000 1.204 11 P CA 0.196 63.327 63.100 0.051 0.000 0.768 11 P CB 0.645 32.342 31.700 -0.004 0.000 0.842 12 A N 6.088 128.821 122.820 -0.145 0.000 2.498 12 A HA 0.322 4.644 4.320 0.002 0.000 0.239 12 A C -1.802 175.557 177.584 -0.376 0.000 1.068 12 A CA -1.003 50.700 52.037 -0.556 0.000 0.766 12 A CB -1.265 17.421 19.000 -0.524 0.000 1.003 12 A HN 0.451 nan 8.150 nan 0.000 0.497 13 P HA 0.042 nan 4.420 nan 0.000 0.269 13 P C -0.733 176.427 177.300 -0.234 0.000 1.209 13 P CA -0.149 62.782 63.100 -0.282 0.000 0.776 13 P CB 0.504 31.997 31.700 -0.345 0.000 0.876 14 D N 2.609 122.919 120.400 -0.151 0.000 2.344 14 D HA 0.166 4.807 4.640 0.002 0.000 0.253 14 D C -0.163 176.076 176.300 -0.102 0.000 1.255 14 D CA -0.105 53.816 54.000 -0.132 0.000 0.894 14 D CB -0.401 40.343 40.800 -0.094 0.000 1.067 14 D HN 0.203 nan 8.370 nan 0.000 0.492 15 I N 5.336 125.812 120.570 -0.157 0.000 2.325 15 I HA 0.061 4.232 4.170 0.002 0.000 0.291 15 I C 1.601 177.645 176.117 -0.122 0.000 1.019 15 I CA -0.646 60.583 61.300 -0.117 0.000 1.302 15 I CB 1.565 39.431 38.000 -0.223 0.000 1.401 15 I HN 0.296 nan 8.210 nan 0.000 0.485 16 L N 6.236 127.436 121.223 -0.038 0.000 2.023 16 L HA 0.061 4.402 4.340 0.002 0.000 0.205 16 L C 0.789 177.653 176.870 -0.009 0.000 1.073 16 L CA 1.052 55.881 54.840 -0.019 0.000 0.745 16 L CB -0.289 41.781 42.059 0.017 0.000 0.900 16 L HN 0.704 nan 8.230 nan 0.000 0.435 17 R N -1.428 119.095 120.500 0.039 0.000 2.825 17 R HA 0.264 4.605 4.340 0.002 0.000 0.274 17 R C -0.888 175.482 176.300 0.116 0.000 1.026 17 R CA -0.819 55.318 56.100 0.061 0.000 0.867 17 R CB 0.112 30.415 30.300 0.006 0.000 1.268 17 R HN 0.061 nan 8.270 nan 0.000 0.491 18 C N 0.257 119.556 119.300 -0.001 0.000 2.657 18 C HA 0.686 5.147 4.460 0.002 0.000 0.420 18 C C 1.362 176.187 174.990 -0.275 0.000 1.323 18 C CA 0.331 59.115 59.018 -0.389 0.000 1.894 18 C CB 0.174 27.316 27.740 -0.998 0.000 2.681 18 C HN 0.932 nan 8.230 nan 0.000 0.613 19 A N 2.782 125.493 122.820 -0.182 0.000 1.988 19 A HA 0.578 4.900 4.320 0.002 0.000 0.198 19 A C 0.332 178.000 177.584 0.141 0.000 1.507 19 A CA 0.660 52.716 52.037 0.032 0.000 0.901 19 A CB -0.000 19.173 19.000 0.289 0.000 1.007 19 A HN 1.603 nan 8.150 nan 0.000 0.502 20 Y N -3.178 117.161 120.300 0.065 0.000 2.656 20 Y HA 0.746 5.297 4.550 0.002 0.000 0.334 20 Y C -0.780 175.157 175.900 0.061 0.000 1.179 20 Y CA -1.255 56.897 58.100 0.086 0.000 1.050 20 Y CB 0.660 39.196 38.460 0.126 0.000 1.308 20 Y HN 0.358 nan 8.280 nan 0.000 0.456 21 A N 1.662 124.557 122.820 0.126 0.000 2.350 21 A HA 0.626 4.947 4.320 0.002 0.000 0.324 21 A C -1.275 176.332 177.584 0.038 0.000 1.118 21 A CA -0.775 51.170 52.037 -0.153 0.000 0.783 21 A CB 1.535 20.416 19.000 -0.198 0.000 1.236 21 A HN 0.804 nan 8.150 nan 0.000 0.457 22 E N 2.445 122.599 120.200 -0.076 0.000 2.113 22 E HA 0.557 4.908 4.350 0.002 0.000 0.273 22 E C -1.564 174.939 176.600 -0.160 0.000 0.924 22 E CA -0.331 56.031 56.400 -0.063 0.000 0.764 22 E CB 0.668 30.361 29.700 -0.011 0.000 1.104 22 E HN 0.620 nan 8.360 nan 0.000 0.406 23 L N 4.471 125.582 121.223 -0.187 0.000 2.322 23 L HA 0.439 4.780 4.340 0.002 0.000 0.281 23 L C -0.393 176.408 176.870 -0.116 0.000 1.014 23 L CA -1.216 53.488 54.840 -0.227 0.000 0.815 23 L CB 1.821 43.658 42.059 -0.370 0.000 1.247 23 L HN 0.354 nan 8.230 nan 0.000 0.421 24 V N 3.787 123.676 119.914 -0.041 0.000 2.583 24 V HA 0.357 4.478 4.120 0.002 0.000 0.287 24 V C 0.219 176.384 176.094 0.118 0.000 1.051 24 V CA -0.445 61.865 62.300 0.017 0.000 1.010 24 V CB 1.525 33.354 31.823 0.010 0.000 0.988 24 V HN 0.563 nan 8.190 nan 0.000 0.478 25 V N 1.644 121.599 119.914 0.068 0.000 3.040 25 V HA 0.675 4.796 4.120 0.002 0.000 0.312 25 V C 0.562 176.671 176.094 0.026 0.000 1.115 25 V CA 0.164 62.509 62.300 0.075 0.000 0.998 25 V CB 1.724 33.601 31.823 0.089 0.000 1.042 25 V HN 0.835 nan 8.190 nan 0.000 0.433 26 T N -2.417 112.140 114.554 0.006 0.000 3.033 26 T HA 0.171 4.523 4.350 0.002 0.000 0.248 26 T C 0.430 175.129 174.700 -0.002 0.000 1.040 26 T CA 1.105 63.201 62.100 -0.007 0.000 1.133 26 T CB -0.020 68.832 68.868 -0.026 0.000 0.895 26 T HN 0.800 nan 8.240 nan 0.000 0.465 27 D N 0.710 121.112 120.400 0.003 0.000 2.446 27 D HA 0.272 4.913 4.640 0.002 0.000 0.251 27 D C 0.828 177.143 176.300 0.025 0.000 1.137 27 D CA -0.635 53.370 54.000 0.009 0.000 0.890 27 D CB 1.429 42.229 40.800 0.001 0.000 1.071 27 D HN -0.008 nan 8.370 nan 0.000 0.528 28 L N 4.533 125.771 121.223 0.024 0.000 2.013 28 L HA -0.162 4.179 4.340 0.002 0.000 0.212 28 L C 2.242 179.138 176.870 0.044 0.000 1.073 28 L CA 2.499 57.358 54.840 0.032 0.000 0.753 28 L CB -0.593 41.478 42.059 0.020 0.000 0.890 28 L HN 0.534 nan 8.230 nan 0.000 0.432 29 A N -1.164 121.676 122.820 0.032 0.000 1.908 29 A HA -0.269 4.052 4.320 0.002 0.000 0.218 29 A C 2.371 179.984 177.584 0.049 0.000 1.181 29 A CA 2.146 54.204 52.037 0.034 0.000 0.627 29 A CB -0.498 18.514 19.000 0.020 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.445 30 K N -0.374 120.054 120.400 0.047 0.000 2.062 30 K HA -0.030 4.291 4.320 0.002 0.000 0.205 30 K C 2.393 179.054 176.600 0.101 0.000 1.051 30 K CA 1.264 57.583 56.287 0.053 0.000 0.941 30 K CB -0.147 32.367 32.500 0.022 0.000 0.719 30 K HN 0.441 nan 8.250 nan 0.000 0.440 31 S N 0.996 116.772 115.700 0.126 0.000 2.359 31 S HA -0.167 4.304 4.470 0.002 0.000 0.224 31 S C 1.878 176.675 174.600 0.329 0.000 1.035 31 S CA 1.099 59.452 58.200 0.255 0.000 1.018 31 S CB -0.209 63.136 63.200 0.243 0.000 0.876 31 S HN 0.288 nan 8.310 nan 0.000 0.448 32 R N 1.476 122.092 120.500 0.192 0.000 2.096 32 R HA -0.149 4.193 4.340 0.002 0.000 0.240 32 R C 1.811 178.186 176.300 0.124 0.000 1.139 32 R CA 1.747 57.936 56.100 0.149 0.000 0.952 32 R CB -0.441 29.904 30.300 0.075 0.000 0.854 32 R HN 0.339 nan 8.270 nan 0.000 0.436 33 N N 0.152 118.911 118.700 0.098 0.000 2.094 33 N HA -0.226 4.516 4.740 0.002 0.000 0.191 33 N C 1.464 177.011 175.510 0.062 0.000 1.023 33 N CA 1.472 54.560 53.050 0.063 0.000 0.857 33 N CB -0.558 37.965 38.487 0.060 0.000 1.013 33 N HN 0.225 nan 8.380 nan 0.000 0.426 34 F N 0.288 120.194 119.950 -0.073 0.000 2.098 34 F HA -0.100 4.428 4.527 0.002 0.000 0.294 34 F C 1.906 177.540 175.800 -0.277 0.000 1.107 34 F CA 1.197 59.069 58.000 -0.214 0.000 1.234 34 F CB -0.395 38.412 39.000 -0.322 0.000 1.002 34 F HN -0.058 nan 8.300 nan 0.000 0.472 35 Y N -0.709 119.612 120.300 0.035 0.000 2.286 35 Y HA -0.086 4.465 4.550 0.002 0.000 0.293 35 Y C 2.266 178.059 175.900 -0.178 0.000 1.124 35 Y CA 1.426 59.465 58.100 -0.102 0.000 1.178 35 Y CB -0.696 37.771 38.460 0.012 0.000 1.010 35 Y HN -0.092 nan 8.280 nan 0.000 0.536 36 V N -0.666 119.257 119.914 0.015 0.000 2.403 36 V HA -0.129 3.992 4.120 0.002 0.000 0.239 36 V C 1.555 177.578 176.094 -0.118 0.000 1.041 36 V CA 1.634 63.894 62.300 -0.065 0.000 1.051 36 V CB -0.402 31.405 31.823 -0.026 0.000 0.704 36 V HN 0.205 nan 8.190 nan 0.000 0.472 37 D N 0.277 120.623 120.400 -0.091 0.000 2.162 37 D HA -0.064 4.577 4.640 0.002 0.000 0.203 37 D C 2.077 178.292 176.300 -0.141 0.000 0.967 37 D CA 1.051 54.994 54.000 -0.095 0.000 0.840 37 D CB 0.022 40.789 40.800 -0.054 0.000 0.972 37 D HN 0.306 nan 8.370 nan 0.000 0.482 38 V N 0.595 120.385 119.914 -0.205 0.000 2.331 38 V HA -0.043 4.078 4.120 0.002 0.000 0.242 38 V C 2.337 178.227 176.094 -0.340 0.000 1.034 38 V CA 0.894 63.026 62.300 -0.279 0.000 1.027 38 V CB -0.162 31.429 31.823 -0.386 0.000 0.667 38 V HN 0.118 nan 8.190 nan 0.000 0.457 39 L N 0.203 121.171 121.223 -0.424 0.000 2.529 39 L HA 0.365 4.706 4.340 0.002 0.000 0.223 39 L C 1.703 178.388 176.870 -0.308 0.000 1.113 39 L CA 0.845 55.448 54.840 -0.395 0.000 0.861 39 L CB -0.208 41.561 42.059 -0.484 0.000 1.012 39 L HN 0.578 nan 8.230 nan 0.000 0.461 40 G N 0.979 109.612 108.800 -0.278 0.000 2.143 40 G HA2 -0.272 3.689 3.960 0.002 0.000 0.248 40 G HA3 -0.272 3.689 3.960 0.002 0.000 0.248 40 G C 0.265 174.918 174.900 -0.413 0.000 0.991 40 G CA -0.118 44.800 45.100 -0.304 0.000 0.689 40 G HN 0.209 nan 8.290 nan 0.000 0.522 41 L N 0.735 121.774 121.223 -0.306 0.000 2.473 41 L HA 0.331 4.672 4.340 0.002 0.000 0.268 41 L C 0.919 177.622 176.870 -0.279 0.000 1.215 41 L CA -0.436 54.254 54.840 -0.250 0.000 0.823 41 L CB 0.381 42.349 42.059 -0.153 0.000 1.099 41 L HN 0.199 nan 8.230 nan 0.000 0.483 42 H N 1.177 120.244 119.070 -0.005 0.000 2.459 42 H HA 0.259 4.816 4.556 0.002 0.000 0.332 42 H C -0.663 174.667 175.328 0.004 0.000 1.094 42 H CA -0.717 55.338 56.048 0.011 0.000 1.224 42 H CB 1.850 31.630 29.762 0.031 0.000 1.449 42 H HN 0.212 nan 8.280 nan 0.000 0.484 43 V N 3.206 123.181 119.914 0.101 0.000 2.470 43 V HA -0.042 4.080 4.120 0.002 0.000 0.276 43 V C 0.968 177.087 176.094 0.043 0.000 1.040 43 V CA 0.308 62.643 62.300 0.058 0.000 1.008 43 V CB 1.172 33.009 31.823 0.024 0.000 0.990 43 V HN 0.834 nan 8.190 nan 0.000 0.477 44 S N 3.440 119.155 115.700 0.025 0.000 2.503 44 S HA 0.242 4.713 4.470 0.002 0.000 0.215 44 S C -0.268 174.357 174.600 0.042 0.000 1.003 44 S CA 0.185 58.335 58.200 -0.083 0.000 0.910 44 S CB 0.104 63.078 63.200 -0.376 0.000 0.790 44 S HN 0.750 nan 8.310 nan 0.000 0.514 45 Y N 1.195 121.492 120.300 -0.005 0.000 2.527 45 Y HA 0.347 4.898 4.550 0.002 0.000 0.328 45 Y C -1.950 174.023 175.900 0.121 0.000 1.216 45 Y CA -1.071 57.033 58.100 0.006 0.000 1.152 45 Y CB 0.616 38.985 38.460 -0.151 0.000 1.342 45 Y HN 0.171 nan 8.280 nan 0.000 0.465 46 E N 3.678 123.491 120.200 -0.645 0.000 2.366 46 E HA 0.625 4.976 4.350 0.002 0.000 0.278 46 E C -1.972 174.376 176.600 -0.420 0.000 0.923 46 E CA -0.829 55.402 56.400 -0.282 0.000 0.761 46 E CB 3.029 32.668 29.700 -0.102 0.000 1.231 46 E HN 0.500 nan 8.360 nan 0.000 0.443 47 D N 0.959 121.308 120.400 -0.086 0.000 2.904 47 D HA 0.152 4.793 4.640 0.002 0.000 0.290 47 D C 0.190 176.499 176.300 0.014 0.000 1.180 47 D CA -0.626 53.357 54.000 -0.028 0.000 1.065 47 D CB 0.179 41.042 40.800 0.105 0.000 1.386 47 D HN 0.508 nan 8.370 nan 0.000 0.599 48 E N -1.101 119.116 120.200 0.029 0.000 2.502 48 E HA 0.096 4.448 4.350 0.002 0.000 0.194 48 E C 0.455 177.074 176.600 0.032 0.000 1.062 48 E CA 0.241 56.655 56.400 0.023 0.000 0.867 48 E CB 0.008 29.718 29.700 0.018 0.000 0.888 48 E HN 0.251 nan 8.360 nan 0.000 0.510 49 N N -0.076 118.655 118.700 0.052 0.000 2.397 49 N HA 0.067 4.808 4.740 0.002 0.000 0.190 49 N C -0.086 175.446 175.510 0.037 0.000 1.099 49 N CA 0.400 53.478 53.050 0.046 0.000 0.876 49 N CB 0.870 39.391 38.487 0.057 0.000 1.143 49 N HN 0.074 nan 8.380 nan 0.000 0.468 50 Q N 0.321 120.161 119.800 0.067 0.000 2.345 50 Q HA 0.514 4.855 4.340 0.002 0.000 0.275 50 Q C -1.253 174.780 176.000 0.056 0.000 1.063 50 Q CA -0.447 55.373 55.803 0.028 0.000 0.819 50 Q CB 2.962 31.758 28.738 0.096 0.000 1.356 50 Q HN 0.027 nan 8.270 nan 0.000 0.418 51 I N 1.896 122.426 120.570 -0.067 0.000 2.389 51 I HA 0.332 4.504 4.170 0.002 0.000 0.288 51 I C -1.172 174.845 176.117 -0.166 0.000 0.999 51 I CA -0.621 60.664 61.300 -0.025 0.000 1.129 51 I CB 0.903 38.891 38.000 -0.021 0.000 1.288 51 I HN 0.485 nan 8.210 nan 0.000 0.444 52 Y N 6.752 127.037 120.300 -0.025 0.000 2.353 52 Y HA 0.632 5.183 4.550 0.002 0.000 0.340 52 Y C -0.244 175.636 175.900 -0.032 0.000 0.972 52 Y CA -0.539 57.524 58.100 -0.061 0.000 1.157 52 Y CB 1.058 39.537 38.460 0.033 0.000 1.157 52 Y HN 0.315 nan 8.280 nan 0.000 0.495 53 L N 5.040 126.309 121.223 0.077 0.000 2.370 53 L HA 0.730 5.072 4.340 0.002 0.000 0.266 53 L C -0.500 176.443 176.870 0.121 0.000 1.002 53 L CA -1.092 53.790 54.840 0.071 0.000 0.818 53 L CB 2.509 44.569 42.059 0.003 0.000 1.325 53 L HN 0.630 nan 8.230 nan 0.000 0.418 54 R N 0.149 120.721 120.500 0.120 0.000 2.855 54 R HA 0.778 5.119 4.340 0.002 0.000 0.266 54 R C -0.879 175.531 176.300 0.182 0.000 1.034 54 R CA -0.715 55.466 56.100 0.136 0.000 0.944 54 R CB 1.827 32.164 30.300 0.061 0.000 1.219 54 R HN 0.618 nan 8.270 nan 0.000 0.474 55 S N 0.086 115.901 115.700 0.191 0.000 2.693 55 S HA 0.219 4.690 4.470 0.002 0.000 0.276 55 S C 0.579 175.316 174.600 0.229 0.000 1.192 55 S CA -0.808 57.532 58.200 0.233 0.000 0.994 55 S CB 0.644 64.002 63.200 0.264 0.000 1.012 55 S HN 0.598 nan 8.310 nan 0.000 0.550 56 F N 1.274 121.278 119.950 0.091 0.000 2.202 56 F HA 0.000 4.529 4.527 0.002 0.000 0.301 56 F C 1.965 177.786 175.800 0.034 0.000 1.082 56 F CA 1.646 59.656 58.000 0.016 0.000 1.313 56 F CB -0.209 38.854 39.000 0.106 0.000 1.024 56 F HN 0.752 nan 8.300 nan 0.000 0.495 57 E N -0.435 119.861 120.200 0.159 0.000 2.465 57 E HA 0.016 4.368 4.350 0.002 0.000 0.195 57 E C 0.018 176.648 176.600 0.050 0.000 1.028 57 E CA -0.156 56.293 56.400 0.082 0.000 0.899 57 E CB 0.162 29.968 29.700 0.176 0.000 1.032 57 E HN 0.205 nan 8.360 nan 0.000 0.468 58 E N 0.439 120.657 120.200 0.030 0.000 2.266 58 E HA 0.109 4.460 4.350 0.002 0.000 0.277 58 E C -0.053 176.544 176.600 -0.004 0.000 1.018 58 E CA -0.383 56.015 56.400 -0.003 0.000 0.840 58 E CB 0.503 30.183 29.700 -0.034 0.000 1.082 58 E HN 0.112 nan 8.360 nan 0.000 0.395 59 F N 3.771 123.641 119.950 -0.133 0.000 2.727 59 F HA 0.347 4.876 4.527 0.002 0.000 0.302 59 F C 0.538 176.215 175.800 -0.205 0.000 1.107 59 F CA -0.687 57.204 58.000 -0.181 0.000 1.277 59 F CB -0.533 38.318 39.000 -0.248 0.000 1.079 59 F HN 0.371 nan 8.300 nan 0.000 0.594 60 I N -0.592 119.397 120.570 -0.968 0.000 2.945 60 I HA 0.140 4.311 4.170 0.002 0.000 0.292 60 I C 2.108 178.064 176.117 -0.269 0.000 1.093 60 I CA -0.389 60.551 61.300 -0.600 0.000 1.336 60 I CB 0.380 38.029 38.000 -0.585 0.000 1.435 60 I HN 0.142 nan 8.210 nan 0.000 0.593 61 H N 2.874 121.776 119.070 -0.280 0.000 2.319 61 H HA -0.147 4.411 4.556 0.002 0.000 0.297 61 H C -0.088 175.200 175.328 -0.067 0.000 1.097 61 H CA 2.201 58.158 56.048 -0.150 0.000 1.285 61 H CB 0.150 29.848 29.762 -0.107 0.000 1.368 61 H HN 0.829 nan 8.280 nan 0.000 0.495 62 H N -2.923 116.121 119.070 -0.044 0.000 3.017 62 H HA 0.209 4.766 4.556 0.002 0.000 0.346 62 H C -0.548 174.789 175.328 0.014 0.000 1.286 62 H CA -0.640 55.387 56.048 -0.036 0.000 1.120 62 H CB 0.652 30.433 29.762 0.032 0.000 1.860 62 H HN 0.063 nan 8.280 nan 0.000 0.542 63 N N -0.542 118.290 118.700 0.221 0.000 2.210 63 N HA 0.207 4.948 4.740 0.002 0.000 0.203 63 N C -0.734 174.996 175.510 0.368 0.000 1.175 63 N CA 0.005 53.220 53.050 0.275 0.000 0.894 63 N CB 1.139 39.812 38.487 0.310 0.000 1.041 63 N HN 0.225 nan 8.380 nan 0.000 0.506 64 L N 0.834 122.239 121.223 0.303 0.000 2.513 64 L HA 0.502 4.843 4.340 0.002 0.000 0.261 64 L C -1.829 174.993 176.870 -0.081 0.000 0.945 64 L CA -0.791 54.141 54.840 0.154 0.000 0.848 64 L CB 2.084 44.203 42.059 0.099 0.000 1.334 64 L HN -0.304 nan 8.230 nan 0.000 0.407 65 V N 5.521 125.314 119.914 -0.202 0.000 2.444 65 V HA 0.493 4.614 4.120 0.002 0.000 0.294 65 V C -0.326 175.555 176.094 -0.355 0.000 1.022 65 V CA -0.578 61.420 62.300 -0.502 0.000 0.850 65 V CB 1.660 33.042 31.823 -0.734 0.000 0.992 65 V HN 0.572 nan 8.190 nan 0.000 0.426 66 L N 4.177 125.192 121.223 -0.345 0.000 2.264 66 L HA 0.588 4.930 4.340 0.002 0.000 0.289 66 L C 0.158 176.915 176.870 -0.188 0.000 1.044 66 L CA -0.011 54.691 54.840 -0.230 0.000 0.807 66 L CB 1.371 43.322 42.059 -0.180 0.000 1.192 66 L HN 0.563 nan 8.230 nan 0.000 0.425 67 T N 3.062 117.539 114.554 -0.128 0.000 2.815 67 T HA 0.197 4.548 4.350 0.002 0.000 0.289 67 T C -0.126 174.552 174.700 -0.036 0.000 1.000 67 T CA -0.633 61.415 62.100 -0.087 0.000 0.958 67 T CB 1.455 70.270 68.868 -0.088 0.000 0.944 67 T HN 0.428 nan 8.240 nan 0.000 0.442 68 K N 2.289 122.679 120.400 -0.018 0.000 2.436 68 K HA 0.493 4.814 4.320 0.002 0.000 0.275 68 K C 0.287 176.886 176.600 -0.002 0.000 0.999 68 K CA 0.072 56.358 56.287 -0.002 0.000 0.980 68 K CB 0.200 32.703 32.500 0.005 0.000 0.919 68 K HN 0.856 nan 8.250 nan 0.000 0.484 69 G N 2.950 111.749 108.800 -0.000 0.000 2.451 69 G HA2 0.198 4.159 3.960 0.002 0.000 0.292 69 G HA3 0.198 4.159 3.960 0.002 0.000 0.292 69 G C -2.509 172.388 174.900 -0.005 0.000 1.427 69 G CA -0.886 44.213 45.100 -0.002 0.000 0.792 69 G HN 0.432 nan 8.290 nan 0.000 0.498 70 P HA 0.092 nan 4.420 nan 0.000 0.219 70 P C 0.373 177.662 177.300 -0.018 0.000 1.150 70 P CA 0.783 63.875 63.100 -0.013 0.000 0.814 70 P CB 0.410 32.102 31.700 -0.013 0.000 0.787 71 V N 0.291 120.195 119.914 -0.017 0.000 2.525 71 V HA 0.538 4.660 4.120 0.002 0.000 0.299 71 V C 0.037 176.124 176.094 -0.011 0.000 1.034 71 V CA -1.469 60.817 62.300 -0.023 0.000 0.863 71 V CB 1.392 33.198 31.823 -0.027 0.000 0.999 71 V HN 0.093 nan 8.190 nan 0.000 0.423 72 A N 3.930 126.736 122.820 -0.024 0.000 2.524 72 A HA 0.768 5.090 4.320 0.002 0.000 0.250 72 A C 0.447 178.073 177.584 0.069 0.000 1.078 72 A CA 0.784 52.825 52.037 0.007 0.000 0.761 72 A CB 0.019 18.924 19.000 -0.158 0.000 1.012 72 A HN 1.877 nan 8.150 nan 0.000 0.500 73 A N 2.090 125.023 122.820 0.190 0.000 2.583 73 A HA 0.537 4.858 4.320 0.002 0.000 0.292 73 A C -0.861 176.743 177.584 0.034 0.000 1.045 73 A CA -0.689 51.429 52.037 0.136 0.000 0.672 73 A CB 0.280 19.288 19.000 0.014 0.000 1.283 73 A HN 1.873 nan 8.150 nan 0.000 0.419 74 L N 0.947 122.140 121.223 -0.051 0.000 2.513 74 L HA 0.399 4.740 4.340 0.002 0.000 0.272 74 L C 1.119 177.917 176.870 -0.121 0.000 1.187 74 L CA 1.040 55.796 54.840 -0.139 0.000 0.895 74 L CB 0.368 42.347 42.059 -0.133 0.000 1.147 74 L HN 0.886 nan 8.230 nan 0.000 0.483 75 K N 3.838 124.154 120.400 -0.141 0.000 2.350 75 K HA 0.524 4.845 4.320 0.002 0.000 0.196 75 K C -0.242 176.258 176.600 -0.167 0.000 1.084 75 K CA 0.534 56.743 56.287 -0.129 0.000 0.967 75 K CB 0.466 32.905 32.500 -0.102 0.000 0.950 75 K HN 0.750 nan 8.250 nan 0.000 0.512 76 A N 1.456 124.148 122.820 -0.213 0.000 2.555 76 A HA 0.459 4.781 4.320 0.002 0.000 0.297 76 A C -1.310 176.003 177.584 -0.451 0.000 1.060 76 A CA -0.973 50.894 52.037 -0.284 0.000 0.710 76 A CB 0.929 19.755 19.000 -0.290 0.000 1.282 76 A HN 0.242 nan 8.150 nan 0.000 0.399 77 M N 1.757 121.024 119.600 -0.556 0.000 2.114 77 M HA 0.784 5.265 4.480 0.002 0.000 0.332 77 M C -0.211 175.523 176.300 -0.944 0.000 1.014 77 M CA -0.486 54.201 55.300 -1.023 0.000 0.956 77 M CB 1.540 33.300 32.600 -1.400 0.000 1.551 77 M HN 0.920 nan 8.290 nan 0.000 0.427 78 A N 4.035 126.279 122.820 -0.960 0.000 2.317 78 A HA 0.893 5.214 4.320 0.002 0.000 0.327 78 A C -1.476 175.761 177.584 -0.578 0.000 1.178 78 A CA -0.520 51.088 52.037 -0.716 0.000 0.817 78 A CB 0.667 19.033 19.000 -1.058 0.000 1.189 78 A HN 0.827 nan 8.150 nan 0.000 0.489 79 F N 1.020 120.812 119.950 -0.264 0.000 2.482 79 F HA 0.547 5.075 4.527 0.002 0.000 0.331 79 F C 0.672 176.321 175.800 -0.250 0.000 1.115 79 F CA -0.484 57.410 58.000 -0.176 0.000 0.955 79 F CB 1.923 40.813 39.000 -0.183 0.000 1.136 79 F HN 0.628 nan 8.300 nan 0.000 0.452 80 R N 2.461 122.841 120.500 -0.200 0.000 2.357 80 R HA 0.639 4.980 4.340 0.002 0.000 0.296 80 R C -0.729 175.470 176.300 -0.167 0.000 1.052 80 R CA -0.538 55.199 56.100 -0.605 0.000 0.988 80 R CB 1.109 31.087 30.300 -0.537 0.000 1.025 80 R HN 0.647 nan 8.270 nan 0.000 0.469 81 V N 1.656 121.510 119.914 -0.101 0.000 3.093 81 V HA 0.429 4.550 4.120 0.002 0.000 0.320 81 V C 1.160 177.329 176.094 0.124 0.000 1.093 81 V CA -0.714 61.617 62.300 0.052 0.000 1.016 81 V CB 1.782 33.662 31.823 0.096 0.000 1.096 81 V HN 0.913 nan 8.190 nan 0.000 0.452 82 R N 0.508 121.043 120.500 0.058 0.000 2.090 82 R HA 0.072 4.413 4.340 0.002 0.000 0.228 82 R C 0.807 177.072 176.300 -0.058 0.000 1.110 82 R CA 1.583 57.717 56.100 0.056 0.000 0.973 82 R CB -0.057 30.237 30.300 -0.010 0.000 0.869 82 R HN 1.057 nan 8.270 nan 0.000 0.440 83 T N -4.642 109.779 114.554 -0.221 0.000 2.883 83 T HA 0.356 4.707 4.350 0.002 0.000 0.301 83 T C -2.423 171.981 174.700 -0.492 0.000 1.158 83 T CA -1.999 59.748 62.100 -0.588 0.000 1.007 83 T CB 2.158 70.835 68.868 -0.318 0.000 1.186 83 T HN -0.238 nan 8.240 nan 0.000 0.499 84 P HA -0.103 nan 4.420 nan 0.000 0.217 84 P C 1.040 178.313 177.300 -0.044 0.000 1.148 84 P CA 1.221 64.230 63.100 -0.151 0.000 0.834 84 P CB 0.088 31.727 31.700 -0.102 0.000 0.783 85 E N -0.746 119.399 120.200 -0.092 0.000 2.150 85 E HA -0.143 4.209 4.350 0.002 0.000 0.193 85 E C 1.697 178.282 176.600 -0.025 0.000 0.985 85 E CA 0.881 57.254 56.400 -0.045 0.000 0.814 85 E CB -0.878 28.785 29.700 -0.062 0.000 0.752 85 E HN 0.313 nan 8.360 nan 0.000 0.466 86 D N -0.121 120.255 120.400 -0.041 0.000 2.263 86 D HA -0.109 4.532 4.640 0.002 0.000 0.208 86 D C 1.667 177.974 176.300 0.011 0.000 0.971 86 D CA 0.655 54.636 54.000 -0.031 0.000 0.867 86 D CB 0.266 41.044 40.800 -0.036 0.000 0.929 86 D HN 0.089 nan 8.370 nan 0.000 0.492 87 V N 1.269 121.225 119.914 0.070 0.000 2.379 87 V HA -0.180 3.942 4.120 0.002 0.000 0.245 87 V C 2.024 178.180 176.094 0.102 0.000 1.044 87 V CA 1.381 63.760 62.300 0.133 0.000 1.036 87 V CB -0.281 31.665 31.823 0.204 0.000 0.664 87 V HN 0.014 nan 8.190 nan 0.000 0.453 88 D N 0.410 120.854 120.400 0.072 0.000 2.104 88 D HA -0.165 4.476 4.640 0.002 0.000 0.194 88 D C 2.253 178.584 176.300 0.051 0.000 0.994 88 D CA 1.287 55.324 54.000 0.062 0.000 0.830 88 D CB -0.200 40.625 40.800 0.041 0.000 0.959 88 D HN 0.418 nan 8.370 nan 0.000 0.452 89 K N 0.496 120.909 120.400 0.021 0.000 2.103 89 K HA -0.108 4.214 4.320 0.002 0.000 0.207 89 K C 2.096 178.705 176.600 0.015 0.000 1.048 89 K CA 1.245 57.535 56.287 0.005 0.000 0.930 89 K CB -0.083 32.390 32.500 -0.044 0.000 0.716 89 K HN 0.044 nan 8.250 nan 0.000 0.444 90 A N 1.387 124.194 122.820 -0.022 0.000 1.929 90 A HA -0.194 4.127 4.320 0.002 0.000 0.216 90 A C 2.074 179.776 177.584 0.197 0.000 1.176 90 A CA 1.414 53.426 52.037 -0.043 0.000 0.628 90 A CB -0.362 18.465 19.000 -0.287 0.000 0.816 90 A HN 0.402 nan 8.150 nan 0.000 0.444 91 E N 0.106 120.405 120.200 0.166 0.000 2.058 91 E HA -0.162 4.189 4.350 0.002 0.000 0.194 91 E C 2.136 178.843 176.600 0.178 0.000 0.997 91 E CA 1.229 57.743 56.400 0.189 0.000 0.801 91 E CB -0.286 29.501 29.700 0.145 0.000 0.746 91 E HN 0.515 nan 8.360 nan 0.000 0.450 92 A N 0.280 123.180 122.820 0.132 0.000 1.877 92 A HA -0.221 4.100 4.320 0.002 0.000 0.216 92 A C 2.092 179.740 177.584 0.106 0.000 1.186 92 A CA 1.624 53.721 52.037 0.099 0.000 0.620 92 A CB -1.142 17.901 19.000 0.071 0.000 0.822 92 A HN 0.578 nan 8.150 nan 0.000 0.443 93 Y N -1.131 119.153 120.300 -0.027 0.000 2.081 93 Y HA -0.310 4.241 4.550 0.002 0.000 0.280 93 Y C 2.240 178.062 175.900 -0.129 0.000 1.163 93 Y CA 2.429 60.456 58.100 -0.121 0.000 1.135 93 Y CB -0.429 37.893 38.460 -0.230 0.000 0.970 93 Y HN 0.408 nan 8.280 nan 0.000 0.498 94 Y N -0.358 120.043 120.300 0.169 0.000 2.395 94 Y HA -0.153 4.399 4.550 0.002 0.000 0.293 94 Y C 2.534 178.456 175.900 0.035 0.000 1.123 94 Y CA 1.335 59.504 58.100 0.114 0.000 1.227 94 Y CB -0.408 38.157 38.460 0.173 0.000 1.012 94 Y HN 0.182 nan 8.280 nan 0.000 0.552 95 Q N 0.061 119.963 119.800 0.169 0.000 2.124 95 Q HA -0.261 4.080 4.340 0.002 0.000 0.202 95 Q C 2.110 178.121 176.000 0.018 0.000 0.977 95 Q CA 1.768 57.623 55.803 0.088 0.000 0.850 95 Q CB -0.087 28.698 28.738 0.077 0.000 0.901 95 Q HN 0.564 nan 8.270 nan 0.000 0.429 96 E N 0.593 120.770 120.200 -0.038 0.000 2.106 96 E HA -0.159 4.192 4.350 0.002 0.000 0.192 96 E C 1.737 178.264 176.600 -0.121 0.000 0.984 96 E CA 0.495 56.837 56.400 -0.097 0.000 0.806 96 E CB 0.023 29.629 29.700 -0.156 0.000 0.750 96 E HN 0.324 nan 8.360 nan 0.000 0.458 97 L N -0.213 120.922 121.223 -0.147 0.000 2.456 97 L HA 0.001 4.342 4.340 0.002 0.000 0.224 97 L C 1.515 178.357 176.870 -0.047 0.000 1.148 97 L CA 0.679 55.447 54.840 -0.121 0.000 0.825 97 L CB -0.267 41.718 42.059 -0.124 0.000 0.937 97 L HN 0.469 nan 8.230 nan 0.000 0.450 98 G N -0.956 107.835 108.800 -0.015 0.000 2.147 98 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 98 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 98 G C 0.195 175.109 174.900 0.023 0.000 1.005 98 G CA -0.016 45.084 45.100 0.000 0.000 0.713 98 G HN 0.326 nan 8.290 nan 0.000 0.515 99 C N 0.157 119.498 119.300 0.068 0.000 2.539 99 C HA 0.606 5.067 4.460 0.002 0.000 0.392 99 C C 1.380 176.414 174.990 0.074 0.000 1.269 99 C CA -0.789 58.280 59.018 0.085 0.000 2.250 99 C CB 0.875 28.727 27.740 0.187 0.000 2.584 99 C HN 0.657 nan 8.230 nan 0.000 0.589 100 R N 1.629 122.154 120.500 0.042 0.000 2.449 100 R HA 0.323 4.664 4.340 0.002 0.000 0.296 100 R C 0.226 176.559 176.300 0.055 0.000 1.047 100 R CA 0.523 56.648 56.100 0.041 0.000 1.018 100 R CB 0.420 30.732 30.300 0.020 0.000 0.962 100 R HN 0.978 nan 8.270 nan 0.000 0.428 101 T N 0.443 115.044 114.554 0.078 0.000 2.930 101 T HA 0.427 4.778 4.350 0.002 0.000 0.290 101 T C -0.671 174.103 174.700 0.124 0.000 1.052 101 T CA -0.917 61.244 62.100 0.103 0.000 1.017 101 T CB 2.010 70.959 68.868 0.135 0.000 1.137 101 T HN 0.644 nan 8.240 nan 0.000 0.511 102 E N 0.492 120.800 120.200 0.181 0.000 2.294 102 E HA 0.389 4.740 4.350 0.002 0.000 0.272 102 E C -1.417 175.388 176.600 0.342 0.000 0.896 102 E CA -0.653 55.898 56.400 0.251 0.000 0.802 102 E CB 1.794 31.688 29.700 0.322 0.000 1.267 102 E HN 0.623 nan 8.360 nan 0.000 0.406 103 R N 3.483 124.108 120.500 0.209 0.000 2.295 103 R HA 0.377 4.718 4.340 0.002 0.000 0.324 103 R C -0.936 175.377 176.300 0.022 0.000 0.968 103 R CA -0.307 55.894 56.100 0.168 0.000 0.837 103 R CB 0.721 31.099 30.300 0.129 0.000 1.133 103 R HN 0.355 nan 8.270 nan 0.000 0.450 104 R N 4.382 124.830 120.500 -0.087 0.000 2.337 104 R HA 0.238 4.580 4.340 0.002 0.000 0.319 104 R C 0.162 176.404 176.300 -0.096 0.000 0.954 104 R CA -0.863 55.087 56.100 -0.250 0.000 0.840 104 R CB 1.576 31.453 30.300 -0.704 0.000 1.164 104 R HN 0.509 nan 8.270 nan 0.000 0.472 105 K N 1.046 121.415 120.400 -0.051 0.000 2.442 105 K HA -0.076 4.245 4.320 0.002 0.000 0.198 105 K C -0.013 176.582 176.600 -0.009 0.000 1.042 105 K CA 1.117 57.403 56.287 -0.001 0.000 0.958 105 K CB 0.358 32.859 32.500 0.002 0.000 0.766 105 K HN 0.524 nan 8.250 nan 0.000 0.474 106 D N -0.331 120.036 120.400 -0.056 0.000 2.513 106 D HA 0.149 4.790 4.640 0.002 0.000 0.222 106 D C 0.638 176.891 176.300 -0.079 0.000 1.210 106 D CA 0.205 54.171 54.000 -0.057 0.000 0.825 106 D CB 0.970 41.727 40.800 -0.072 0.000 1.037 106 D HN 0.182 nan 8.370 nan 0.000 0.506 107 G N 0.545 109.288 108.800 -0.095 0.000 2.756 107 G HA2 -0.275 3.686 3.960 0.002 0.000 0.678 107 G HA3 -0.275 3.686 3.960 0.002 0.000 0.678 107 G C 0.027 174.823 174.900 -0.173 0.000 1.349 107 G CA -0.714 44.350 45.100 -0.060 0.000 0.847 107 G HN 0.110 nan 8.290 nan 0.000 0.548 108 F N 0.102 120.073 119.950 0.035 0.000 2.446 108 F HA 0.387 4.915 4.527 0.002 0.000 0.292 108 F C 1.737 177.549 175.800 0.020 0.000 1.096 108 F CA 1.272 59.293 58.000 0.035 0.000 1.438 108 F CB 0.536 39.574 39.000 0.062 0.000 1.107 108 F HN 0.758 nan 8.300 nan 0.000 0.546 109 V N -2.926 117.099 119.914 0.185 0.000 3.102 109 V HA 0.451 4.572 4.120 0.002 0.000 0.312 109 V C -0.442 175.655 176.094 0.004 0.000 1.135 109 V CA -1.840 60.532 62.300 0.121 0.000 1.022 109 V CB 1.524 33.405 31.823 0.096 0.000 1.056 109 V HN -0.128 nan 8.190 nan 0.000 0.436 110 K N 1.235 121.582 120.400 -0.088 0.000 2.489 110 K HA 0.405 4.727 4.320 0.002 0.000 0.278 110 K C 1.180 177.428 176.600 -0.586 0.000 1.000 110 K CA 1.008 57.007 56.287 -0.480 0.000 1.012 110 K CB 0.284 32.210 32.500 -0.956 0.000 0.903 110 K HN 1.708 nan 8.250 nan 0.000 0.485 111 G N 1.928 110.343 108.800 -0.642 0.000 2.162 111 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 111 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 111 G C 0.012 174.696 174.900 -0.360 0.000 0.976 111 G CA -0.231 44.426 45.100 -0.737 0.000 0.655 111 G HN 0.454 nan 8.290 nan 0.000 0.533 112 I N 0.854 121.272 120.570 -0.253 0.000 2.474 112 I HA 0.597 4.768 4.170 0.002 0.000 0.294 112 I C 1.189 177.253 176.117 -0.088 0.000 1.005 112 I CA 0.040 61.204 61.300 -0.226 0.000 1.113 112 I CB 1.156 38.998 38.000 -0.264 0.000 1.289 112 I HN 0.108 nan 8.210 nan 0.000 0.436 113 G N 3.635 112.434 108.800 -0.001 0.000 3.022 113 G HA2 0.063 4.024 3.960 0.002 0.000 0.157 113 G HA3 0.063 4.024 3.960 0.002 0.000 0.157 113 G C -0.434 174.535 174.900 0.115 0.000 1.468 113 G CA -0.169 44.959 45.100 0.047 0.000 1.058 113 G HN 0.557 nan 8.290 nan 0.000 0.581 114 D N 0.813 121.299 120.400 0.143 0.000 2.793 114 D HA 0.347 4.988 4.640 0.002 0.000 0.230 114 D C 0.103 176.563 176.300 0.267 0.000 1.139 114 D CA 0.954 55.057 54.000 0.171 0.000 0.838 114 D CB -0.028 40.878 40.800 0.176 0.000 1.149 114 D HN 0.564 nan 8.370 nan 0.000 0.526 115 A N 3.808 126.786 122.820 0.264 0.000 2.449 115 A HA 0.607 4.928 4.320 0.002 0.000 0.302 115 A C -1.468 176.374 177.584 0.432 0.000 1.048 115 A CA -0.851 51.428 52.037 0.403 0.000 0.708 115 A CB 1.452 20.748 19.000 0.493 0.000 1.274 115 A HN 0.535 nan 8.150 nan 0.000 0.410 116 L N 2.147 123.637 121.223 0.446 0.000 2.319 116 L HA 0.638 4.979 4.340 0.002 0.000 0.281 116 L C -0.052 177.027 176.870 0.348 0.000 1.005 116 L CA -0.098 54.990 54.840 0.413 0.000 0.828 116 L CB 1.024 43.291 42.059 0.347 0.000 1.227 116 L HN 0.788 nan 8.230 nan 0.000 0.415 117 R N 3.648 124.293 120.500 0.243 0.000 2.598 117 R HA 0.864 5.205 4.340 0.002 0.000 0.279 117 R C -1.172 175.140 176.300 0.021 0.000 0.984 117 R CA -0.765 55.313 56.100 -0.037 0.000 0.999 117 R CB 2.133 32.126 30.300 -0.512 0.000 1.114 117 R HN 0.553 nan 8.270 nan 0.000 0.493 118 V N -1.879 118.012 119.914 -0.038 0.000 3.087 118 V HA 0.400 4.521 4.120 0.002 0.000 0.306 118 V C -0.946 175.100 176.094 -0.079 0.000 1.187 118 V CA -1.096 61.162 62.300 -0.071 0.000 0.999 118 V CB 2.258 33.928 31.823 -0.255 0.000 1.049 118 V HN 0.743 nan 8.190 nan 0.000 0.431 119 E N 3.383 123.547 120.200 -0.059 0.000 1.963 119 E HA 0.265 4.617 4.350 0.002 0.000 0.274 119 E C -0.618 175.944 176.600 -0.063 0.000 1.061 119 E CA -0.433 55.930 56.400 -0.062 0.000 0.847 119 E CB 0.694 30.363 29.700 -0.052 0.000 1.083 119 E HN 0.903 nan 8.360 nan 0.000 0.402 120 D N 3.318 123.656 120.400 -0.102 0.000 2.371 120 D HA 0.019 4.660 4.640 0.002 0.000 0.242 120 D C -1.669 174.554 176.300 -0.127 0.000 1.218 120 D CA -1.859 52.091 54.000 -0.083 0.000 0.945 120 D CB 0.702 41.361 40.800 -0.235 0.000 1.137 120 D HN 0.026 nan 8.370 nan 0.000 0.464 121 P HA -0.061 nan 4.420 nan 0.000 0.218 121 P C 1.042 178.205 177.300 -0.229 0.000 1.146 121 P CA 1.199 64.122 63.100 -0.295 0.000 0.813 121 P CB 0.032 31.414 31.700 -0.530 0.000 0.778 122 L N -3.261 117.847 121.223 -0.191 0.000 2.592 122 L HA 0.320 4.661 4.340 0.002 0.000 0.227 122 L C 1.478 178.352 176.870 0.006 0.000 1.127 122 L CA 0.595 55.438 54.840 0.005 0.000 0.884 122 L CB -0.761 41.411 42.059 0.189 0.000 1.065 122 L HN 0.084 nan 8.230 nan 0.000 0.457 123 G N -0.317 108.440 108.800 -0.073 0.000 2.144 123 G HA2 -0.262 3.700 3.960 0.002 0.000 0.218 123 G HA3 -0.262 3.700 3.960 0.002 0.000 0.218 123 G C 0.002 174.733 174.900 -0.281 0.000 0.988 123 G CA -0.581 44.403 45.100 -0.193 0.000 0.659 123 G HN 0.168 nan 8.290 nan 0.000 0.522 124 F N 1.746 121.607 119.950 -0.148 0.000 2.385 124 F HA 0.511 5.039 4.527 0.002 0.000 0.336 124 F C -1.578 174.176 175.800 -0.077 0.000 1.100 124 F CA -2.343 55.601 58.000 -0.094 0.000 1.116 124 F CB 1.730 40.714 39.000 -0.027 0.000 1.166 124 F HN -0.142 nan 8.300 nan 0.000 0.511 125 P HA 0.061 nan 4.420 nan 0.000 0.274 125 P C -1.247 176.145 177.300 0.153 0.000 1.470 125 P CA -0.013 63.112 63.100 0.041 0.000 1.001 125 P CB -0.095 31.564 31.700 -0.068 0.000 1.332 126 Y N 1.400 121.642 120.300 -0.096 0.000 2.299 126 Y HA 0.350 4.902 4.550 0.002 0.000 0.326 126 Y C 1.140 176.880 175.900 -0.268 0.000 1.164 126 Y CA -1.022 56.980 58.100 -0.163 0.000 1.234 126 Y CB 1.060 39.471 38.460 -0.080 0.000 1.219 126 Y HN 0.382 nan 8.280 nan 0.000 0.497 127 E N 2.610 122.632 120.200 -0.297 0.000 2.212 127 E HA 0.517 4.868 4.350 0.002 0.000 0.268 127 E C -1.957 174.417 176.600 -0.377 0.000 0.902 127 E CA -0.618 55.656 56.400 -0.212 0.000 0.779 127 E CB 1.012 30.620 29.700 -0.153 0.000 1.172 127 E HN 0.414 nan 8.360 nan 0.000 0.409 128 F N 4.774 124.877 119.950 0.255 0.000 2.477 128 F HA 0.449 4.978 4.527 0.002 0.000 0.335 128 F C -0.507 175.492 175.800 0.332 0.000 1.130 128 F CA -0.837 57.314 58.000 0.252 0.000 0.948 128 F CB 0.925 40.041 39.000 0.194 0.000 1.154 128 F HN 0.339 nan 8.300 nan 0.000 0.439 129 F N 1.300 121.437 119.950 0.313 0.000 2.613 129 F HA 0.672 5.201 4.527 0.002 0.000 0.314 129 F C -0.712 175.270 175.800 0.303 0.000 1.075 129 F CA -1.320 56.850 58.000 0.283 0.000 0.945 129 F CB 1.250 40.389 39.000 0.230 0.000 1.310 129 F HN 0.362 nan 8.300 nan 0.000 0.467 130 F N 0.596 120.652 119.950 0.177 0.000 2.532 130 F HA 0.413 4.941 4.527 0.002 0.000 0.278 130 F C 0.669 176.667 175.800 0.329 0.000 0.975 130 F CA 0.346 58.395 58.000 0.082 0.000 1.292 130 F CB 0.123 39.170 39.000 0.079 0.000 1.112 130 F HN 0.361 nan 8.300 nan 0.000 0.703 131 E N 2.270 122.606 120.200 0.226 0.000 2.366 131 E HA 0.199 4.550 4.350 0.002 0.000 0.266 131 E C -0.479 176.179 176.600 0.097 0.000 1.015 131 E CA 0.339 56.770 56.400 0.053 0.000 0.906 131 E CB 0.843 30.654 29.700 0.185 0.000 0.979 131 E HN 0.152 nan 8.360 nan 0.000 0.443 132 T N 1.539 116.095 114.554 0.002 0.000 2.932 132 T HA 0.198 4.550 4.350 0.002 0.000 0.318 132 T C -0.867 173.871 174.700 0.063 0.000 1.265 132 T CA -0.619 61.478 62.100 -0.005 0.000 1.036 132 T CB 1.266 70.141 68.868 0.013 0.000 1.209 132 T HN 0.244 nan 8.240 nan 0.000 0.484 133 T N 4.556 119.122 114.554 0.020 0.000 2.752 133 T HA 0.242 4.593 4.350 0.002 0.000 0.295 133 T C 0.273 175.113 174.700 0.233 0.000 0.923 133 T CA -0.007 62.145 62.100 0.087 0.000 1.112 133 T CB -0.314 68.567 68.868 0.022 0.000 0.884 133 T HN 0.509 nan 8.240 nan 0.000 0.525 134 H N 1.291 120.400 119.070 0.065 0.000 2.790 134 H HA 0.375 4.932 4.556 0.002 0.000 0.358 134 H C 0.596 175.979 175.328 0.092 0.000 1.103 134 H CA -0.675 55.442 56.048 0.116 0.000 1.426 134 H CB 0.743 30.606 29.762 0.169 0.000 1.424 134 H HN 0.434 nan 8.280 nan 0.000 0.599 135 V N -0.189 119.824 119.914 0.166 0.000 3.158 135 V HA 0.266 4.387 4.120 0.002 0.000 0.311 135 V C -0.025 176.111 176.094 0.070 0.000 1.181 135 V CA -1.289 61.062 62.300 0.084 0.000 1.054 135 V CB 1.937 33.760 31.823 0.000 0.000 1.085 135 V HN 0.810 nan 8.190 nan 0.000 0.446 136 E N 1.455 121.672 120.200 0.029 0.000 2.415 136 E HA 0.099 4.450 4.350 0.002 0.000 0.260 136 E C 0.095 176.683 176.600 -0.020 0.000 1.016 136 E CA -0.291 56.114 56.400 0.008 0.000 0.924 136 E CB 0.499 30.190 29.700 -0.016 0.000 0.961 136 E HN 0.638 nan 8.360 nan 0.000 0.459 137 R N 5.031 125.537 120.500 0.010 0.000 2.351 137 R HA 0.057 4.399 4.340 0.002 0.000 0.318 137 R C 0.527 176.785 176.300 -0.069 0.000 1.055 137 R CA -0.121 55.979 56.100 -0.000 0.000 0.968 137 R CB 0.344 30.666 30.300 0.037 0.000 0.974 137 R HN 0.686 nan 8.270 nan 0.000 0.439 138 L N 5.421 126.481 121.223 -0.272 0.000 2.645 138 L HA 0.019 4.360 4.340 0.002 0.000 0.234 138 L C 1.693 177.929 176.870 -1.057 0.000 1.165 138 L CA -0.256 54.232 54.840 -0.586 0.000 0.944 138 L CB -0.518 41.107 42.059 -0.723 0.000 1.149 138 L HN 0.740 nan 8.230 nan 0.000 0.446 139 H N -0.407 118.215 119.070 -0.746 0.000 2.491 139 H HA -0.079 4.478 4.556 0.002 0.000 0.290 139 H C 1.427 176.451 175.328 -0.507 0.000 1.050 139 H CA 0.983 56.659 56.048 -0.621 0.000 1.309 139 H CB -0.091 29.567 29.762 -0.174 0.000 1.392 139 H HN 0.421 nan 8.280 nan 0.000 0.554 140 M N 0.734 119.755 119.600 -0.966 0.000 2.404 140 M HA 0.204 4.685 4.480 0.002 0.000 0.271 140 M C 0.117 176.094 176.300 -0.538 0.000 1.128 140 M CA -0.172 54.677 55.300 -0.752 0.000 0.982 140 M CB 0.797 33.080 32.600 -0.530 0.000 1.445 140 M HN -0.106 nan 8.290 nan 0.000 0.495 141 R N 0.540 120.744 120.500 -0.494 0.000 4.138 141 R HA 0.108 4.449 4.340 0.002 0.000 0.206 141 R C 0.006 176.405 176.300 0.165 0.000 1.667 141 R CA 0.030 56.041 56.100 -0.147 0.000 1.481 141 R CB -0.990 29.204 30.300 -0.177 0.000 1.388 141 R HN 0.360 nan 8.270 nan 0.000 0.776 142 Y N 0.364 120.807 120.300 0.239 0.000 2.571 142 Y HA -0.155 4.397 4.550 0.002 0.000 0.294 142 Y C 1.850 177.858 175.900 0.179 0.000 1.141 142 Y CA 0.913 59.135 58.100 0.203 0.000 1.308 142 Y CB 0.022 38.498 38.460 0.028 0.000 1.002 142 Y HN 0.374 nan 8.280 nan 0.000 0.551 143 D N -0.120 120.442 120.400 0.271 0.000 2.350 143 D HA -0.134 4.507 4.640 0.002 0.000 0.216 143 D C 1.179 177.604 176.300 0.208 0.000 0.968 143 D CA 1.057 55.174 54.000 0.195 0.000 0.894 143 D CB -0.349 40.529 40.800 0.130 0.000 0.909 143 D HN 0.398 nan 8.370 nan 0.000 0.520 144 L N -1.434 119.962 121.223 0.289 0.000 2.858 144 L HA 0.227 4.569 4.340 0.002 0.000 0.251 144 L C 0.105 177.193 176.870 0.362 0.000 1.149 144 L CA -0.696 54.334 54.840 0.317 0.000 0.955 144 L CB -0.007 42.271 42.059 0.365 0.000 1.289 144 L HN -0.116 nan 8.230 nan 0.000 0.542 145 Y N 1.933 122.336 120.300 0.171 0.000 2.377 145 Y HA 0.191 4.742 4.550 0.002 0.000 0.330 145 Y C 0.829 176.719 175.900 -0.017 0.000 1.108 145 Y CA -0.193 57.876 58.100 -0.053 0.000 1.308 145 Y CB 1.030 39.431 38.460 -0.098 0.000 1.216 145 Y HN -0.010 nan 8.280 nan 0.000 0.518 146 S N 4.331 119.820 115.700 -0.352 0.000 2.578 146 S HA 0.530 5.001 4.470 0.002 0.000 0.283 146 S C 1.014 175.416 174.600 -0.331 0.000 1.195 146 S CA -0.304 57.745 58.200 -0.252 0.000 1.050 146 S CB 1.365 64.419 63.200 -0.242 0.000 1.012 146 S HN 1.014 nan 8.310 nan 0.000 0.511 147 A N 3.118 125.872 122.820 -0.110 0.000 2.084 147 A HA 0.089 4.411 4.320 0.002 0.000 0.221 147 A C 1.612 179.148 177.584 -0.081 0.000 1.161 147 A CA 1.637 53.660 52.037 -0.023 0.000 0.653 147 A CB -1.074 17.932 19.000 0.010 0.000 0.802 147 A HN 1.243 nan 8.150 nan 0.000 0.457 148 G N -0.942 107.747 108.800 -0.185 0.000 3.774 148 G HA2 0.379 4.340 3.960 0.002 0.000 0.287 148 G HA3 0.379 4.340 3.960 0.002 0.000 0.287 148 G C -0.022 174.710 174.900 -0.280 0.000 1.030 148 G CA 0.046 45.037 45.100 -0.182 0.000 0.824 148 G HN 0.395 nan 8.290 nan 0.000 0.518 149 E N 0.979 120.883 120.200 -0.493 0.000 2.652 149 E HA 0.080 4.431 4.350 0.002 0.000 0.255 149 E C 0.169 176.571 176.600 -0.330 0.000 0.952 149 E CA 0.166 56.218 56.400 -0.579 0.000 0.947 149 E CB 0.229 29.176 29.700 -1.254 0.000 0.912 149 E HN 0.184 nan 8.360 nan 0.000 0.489 150 L N 5.820 126.916 121.223 -0.213 0.000 2.260 150 L HA 0.147 4.488 4.340 0.002 0.000 0.289 150 L C 1.174 178.057 176.870 0.021 0.000 1.057 150 L CA -0.557 54.229 54.840 -0.090 0.000 0.811 150 L CB 0.842 42.801 42.059 -0.167 0.000 1.184 150 L HN 0.621 nan 8.230 nan 0.000 0.429 151 V N 0.707 120.636 119.914 0.025 0.000 3.263 151 V HA 0.294 4.415 4.120 0.002 0.000 0.248 151 V C 0.824 177.016 176.094 0.162 0.000 1.145 151 V CA 0.206 62.556 62.300 0.084 0.000 1.107 151 V CB -0.102 31.611 31.823 -0.184 0.000 0.797 151 V HN 0.795 nan 8.190 nan 0.000 0.467 152 R N -0.195 120.404 120.500 0.165 0.000 2.707 152 R HA 0.580 4.921 4.340 0.002 0.000 0.272 152 R C -1.725 174.676 176.300 0.168 0.000 1.011 152 R CA -0.950 55.241 56.100 0.152 0.000 0.893 152 R CB 2.291 32.645 30.300 0.089 0.000 1.233 152 R HN 0.218 nan 8.270 nan 0.000 0.464 153 L N 1.800 123.047 121.223 0.039 0.000 2.418 153 L HA 0.088 4.429 4.340 0.002 0.000 0.274 153 L C 0.368 177.041 176.870 -0.329 0.000 1.135 153 L CA 0.888 55.534 54.840 -0.323 0.000 0.870 153 L CB 0.677 42.539 42.059 -0.328 0.000 1.154 153 L HN 0.735 nan 8.230 nan 0.000 0.462 154 D N 2.512 122.644 120.400 -0.447 0.000 2.369 154 D HA 0.068 4.709 4.640 0.002 0.000 0.231 154 D C -0.086 175.925 176.300 -0.481 0.000 0.967 154 D CA 0.993 54.768 54.000 -0.375 0.000 0.905 154 D CB 0.306 40.908 40.800 -0.329 0.000 1.044 154 D HN 0.754 nan 8.370 nan 0.000 0.487 155 H N -3.123 115.524 119.070 -0.706 0.000 2.932 155 H HA 0.278 4.835 4.556 0.002 0.000 0.307 155 H C -1.462 173.416 175.328 -0.749 0.000 1.391 155 H CA -0.893 54.675 56.048 -0.800 0.000 1.130 155 H CB -0.033 29.212 29.762 -0.862 0.000 1.836 155 H HN -0.100 nan 8.280 nan 0.000 0.522 156 F N 0.309 120.196 119.950 -0.106 0.000 2.541 156 F HA 0.448 4.976 4.527 0.002 0.000 0.331 156 F C 0.544 176.288 175.800 -0.092 0.000 1.057 156 F CA -0.958 56.946 58.000 -0.160 0.000 0.975 156 F CB 1.246 40.104 39.000 -0.237 0.000 1.246 156 F HN 0.508 nan 8.300 nan 0.000 0.484 157 N N 1.157 119.797 118.700 -0.099 0.000 2.430 157 N HA 0.211 4.952 4.740 0.002 0.000 0.290 157 N C -1.808 173.584 175.510 -0.197 0.000 1.063 157 N CA -0.425 52.464 53.050 -0.269 0.000 0.883 157 N CB 1.670 39.776 38.487 -0.635 0.000 1.465 157 N HN 0.721 nan 8.380 nan 0.000 0.493 158 Q N 1.390 121.063 119.800 -0.211 0.000 2.282 158 Q HA 0.482 4.824 4.340 0.002 0.000 0.260 158 Q C -0.400 175.559 176.000 -0.068 0.000 0.964 158 Q CA -0.953 54.729 55.803 -0.201 0.000 0.880 158 Q CB 2.626 30.947 28.738 -0.695 0.000 1.286 158 Q HN 0.259 nan 8.270 nan 0.000 0.445 159 V N 1.916 121.915 119.914 0.142 0.000 2.407 159 V HA 0.474 4.596 4.120 0.002 0.000 0.278 159 V C -0.017 176.199 176.094 0.204 0.000 1.037 159 V CA -0.174 62.200 62.300 0.123 0.000 0.900 159 V CB 1.407 33.298 31.823 0.114 0.000 0.983 159 V HN 0.804 nan 8.190 nan 0.000 0.459 160 T N 6.410 121.027 114.554 0.105 0.000 2.993 160 T HA 0.444 4.796 4.350 0.002 0.000 0.312 160 T C -2.095 172.629 174.700 0.040 0.000 1.115 160 T CA -1.264 60.901 62.100 0.108 0.000 1.027 160 T CB 2.365 71.312 68.868 0.131 0.000 1.116 160 T HN 0.443 nan 8.240 nan 0.000 0.464 161 P HA 0.048 nan 4.420 nan 0.000 0.218 161 P C 0.083 177.374 177.300 -0.014 0.000 1.149 161 P CA 0.928 64.029 63.100 0.002 0.000 0.817 161 P CB 0.246 31.943 31.700 -0.005 0.000 0.785 162 D N -0.316 120.076 120.400 -0.012 0.000 2.462 162 D HA 0.138 4.779 4.640 0.002 0.000 0.249 162 D C 1.202 177.489 176.300 -0.021 0.000 1.117 162 D CA -0.629 53.356 54.000 -0.024 0.000 0.900 162 D CB 0.987 41.774 40.800 -0.021 0.000 1.039 162 D HN -0.302 nan 8.370 nan 0.000 0.516 163 V N 5.077 124.969 119.914 -0.036 0.000 2.261 163 V HA -0.129 3.992 4.120 0.002 0.000 0.246 163 V C -0.750 175.333 176.094 -0.018 0.000 1.047 163 V CA 1.508 63.786 62.300 -0.036 0.000 1.015 163 V CB -1.219 30.575 31.823 -0.049 0.000 0.642 163 V HN 0.477 nan 8.190 nan 0.000 0.446 164 P HA -0.210 nan 4.420 nan 0.000 0.215 164 P C 1.780 179.089 177.300 0.015 0.000 1.157 164 P CA 1.735 64.836 63.100 0.001 0.000 0.874 164 P CB -0.117 31.579 31.700 -0.007 0.000 0.790 165 R N -0.363 120.143 120.500 0.009 0.000 2.080 165 R HA -0.119 4.222 4.340 0.002 0.000 0.236 165 R C 2.401 178.735 176.300 0.057 0.000 1.137 165 R CA 2.246 58.359 56.100 0.021 0.000 0.943 165 R CB -1.380 28.919 30.300 -0.001 0.000 0.846 165 R HN 0.160 nan 8.270 nan 0.000 0.431 166 G N 0.536 109.368 108.800 0.053 0.000 2.422 166 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 166 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 166 G C 1.495 176.463 174.900 0.113 0.000 1.146 166 G CA 0.785 45.952 45.100 0.111 0.000 0.769 166 G HN 0.391 nan 8.290 nan 0.000 0.547 167 R N 0.576 121.101 120.500 0.041 0.000 2.083 167 R HA -0.102 4.239 4.340 0.002 0.000 0.237 167 R C 2.448 178.768 176.300 0.033 0.000 1.137 167 R CA 1.844 57.955 56.100 0.018 0.000 0.951 167 R CB -0.297 30.015 30.300 0.020 0.000 0.851 167 R HN 0.305 nan 8.270 nan 0.000 0.434 168 K N -0.137 120.299 120.400 0.060 0.000 2.097 168 K HA -0.205 4.117 4.320 0.002 0.000 0.205 168 K C 2.070 178.726 176.600 0.092 0.000 1.050 168 K CA 1.477 57.802 56.287 0.064 0.000 0.938 168 K CB -0.346 32.191 32.500 0.061 0.000 0.718 168 K HN 0.339 nan 8.250 nan 0.000 0.442 169 Y N 1.387 121.690 120.300 0.005 0.000 2.200 169 Y HA -0.125 4.426 4.550 0.002 0.000 0.290 169 Y C 1.808 177.736 175.900 0.045 0.000 1.137 169 Y CA 1.234 59.345 58.100 0.018 0.000 1.163 169 Y CB -0.354 38.107 38.460 0.002 0.000 0.988 169 Y HN -0.039 nan 8.280 nan 0.000 0.518 170 L N 0.220 121.212 121.223 -0.386 0.000 2.093 170 L HA -0.156 4.185 4.340 0.002 0.000 0.208 170 L C 2.396 179.224 176.870 -0.070 0.000 1.085 170 L CA 1.598 56.199 54.840 -0.398 0.000 0.755 170 L CB -0.506 41.324 42.059 -0.381 0.000 0.904 170 L HN 0.300 nan 8.230 nan 0.000 0.435 171 E N 0.093 120.277 120.200 -0.028 0.000 2.051 171 E HA -0.230 4.122 4.350 0.002 0.000 0.192 171 E C 1.732 178.329 176.600 -0.005 0.000 0.991 171 E CA 1.380 57.788 56.400 0.014 0.000 0.799 171 E CB -0.038 29.675 29.700 0.021 0.000 0.748 171 E HN 0.453 nan 8.360 nan 0.000 0.449 172 D N 0.758 121.157 120.400 -0.001 0.000 2.149 172 D HA -0.151 4.490 4.640 0.002 0.000 0.198 172 D C 1.908 178.202 176.300 -0.011 0.000 0.990 172 D CA 0.764 54.782 54.000 0.030 0.000 0.839 172 D CB -0.183 40.676 40.800 0.099 0.000 0.948 172 D HN 0.161 nan 8.370 nan 0.000 0.460 173 L N -0.542 120.631 121.223 -0.084 0.000 2.456 173 L HA -0.026 4.316 4.340 0.002 0.000 0.224 173 L C 1.574 178.336 176.870 -0.180 0.000 1.148 173 L CA 0.915 55.640 54.840 -0.192 0.000 0.825 173 L CB -0.075 41.892 42.059 -0.154 0.000 0.937 173 L HN 0.250 nan 8.230 nan 0.000 0.450 174 G N -1.392 107.336 108.800 -0.120 0.000 2.184 174 G HA2 -0.256 3.706 3.960 0.002 0.000 0.206 174 G HA3 -0.256 3.706 3.960 0.002 0.000 0.206 174 G C 0.157 174.902 174.900 -0.259 0.000 0.995 174 G CA -0.596 44.382 45.100 -0.204 0.000 0.651 174 G HN 0.135 nan 8.290 nan 0.000 0.511 175 F N 1.807 121.637 119.950 -0.200 0.000 2.484 175 F HA 0.568 5.096 4.527 0.002 0.000 0.360 175 F C 1.404 177.103 175.800 -0.168 0.000 1.101 175 F CA -0.045 57.837 58.000 -0.197 0.000 1.251 175 F CB 0.663 39.570 39.000 -0.154 0.000 1.132 175 F HN -0.074 nan 8.300 nan 0.000 0.570 176 R N 2.120 122.576 120.500 -0.072 0.000 2.338 176 R HA 0.488 4.829 4.340 0.002 0.000 0.317 176 R C -1.174 175.214 176.300 0.147 0.000 0.968 176 R CA -0.970 55.124 56.100 -0.009 0.000 0.849 176 R CB 1.645 31.896 30.300 -0.081 0.000 1.128 176 R HN 0.359 nan 8.270 nan 0.000 0.448 177 V N 2.919 122.917 119.914 0.140 0.000 2.585 177 V HA -0.024 4.097 4.120 0.002 0.000 0.296 177 V C 1.395 177.605 176.094 0.194 0.000 1.035 177 V CA 0.669 63.071 62.300 0.171 0.000 1.084 177 V CB 1.184 33.087 31.823 0.134 0.000 0.953 177 V HN 1.030 nan 8.190 nan 0.000 0.483 178 T N 1.096 115.780 114.554 0.218 0.000 3.056 178 T HA 0.312 4.664 4.350 0.002 0.000 0.243 178 T C 0.326 175.128 174.700 0.170 0.000 0.995 178 T CA -0.130 62.080 62.100 0.184 0.000 1.091 178 T CB 0.457 69.405 68.868 0.133 0.000 0.990 178 T HN 0.633 nan 8.240 nan 0.000 0.464 179 E N 1.473 121.783 120.200 0.183 0.000 2.366 179 E HA 0.520 4.871 4.350 0.002 0.000 0.278 179 E C -1.788 175.010 176.600 0.329 0.000 0.923 179 E CA -0.858 55.646 56.400 0.172 0.000 0.761 179 E CB 2.302 31.982 29.700 -0.033 0.000 1.231 179 E HN 0.502 nan 8.360 nan 0.000 0.443 180 D N 0.739 121.343 120.400 0.339 0.000 2.626 180 D HA 0.507 5.148 4.640 0.002 0.000 0.278 180 D C -0.797 175.757 176.300 0.424 0.000 1.211 180 D CA -0.654 53.609 54.000 0.439 0.000 0.903 180 D CB 0.948 41.926 40.800 0.297 0.000 1.408 180 D HN 0.342 nan 8.370 nan 0.000 0.454 181 I N 0.050 120.872 120.570 0.420 0.000 2.436 181 I HA 0.370 4.541 4.170 0.002 0.000 0.289 181 I C -0.229 176.104 176.117 0.359 0.000 1.010 181 I CA -0.450 61.072 61.300 0.371 0.000 1.098 181 I CB 1.793 39.991 38.000 0.331 0.000 1.266 181 I HN 0.217 nan 8.210 nan 0.000 0.434 182 Q N 3.671 123.669 119.800 0.330 0.000 2.615 182 Q HA 0.434 4.775 4.340 0.002 0.000 0.298 182 Q C -1.765 174.432 176.000 0.328 0.000 1.023 182 Q CA -0.972 55.021 55.803 0.317 0.000 0.768 182 Q CB 3.042 31.901 28.738 0.202 0.000 1.500 182 Q HN 0.702 nan 8.270 nan 0.000 0.441 183 D N -1.548 119.045 120.400 0.322 0.000 2.533 183 D HA 0.208 4.849 4.640 0.002 0.000 0.247 183 D C -0.255 176.175 176.300 0.217 0.000 1.056 183 D CA -0.474 53.701 54.000 0.292 0.000 1.054 183 D CB 0.683 41.699 40.800 0.361 0.000 1.400 183 D HN 0.280 nan 8.370 nan 0.000 0.533 184 D N -0.480 120.052 120.400 0.220 0.000 2.183 184 D HA -0.081 4.560 4.640 0.002 0.000 0.203 184 D C 1.098 177.480 176.300 0.136 0.000 0.969 184 D CA 0.988 55.089 54.000 0.167 0.000 0.842 184 D CB 0.053 40.954 40.800 0.168 0.000 0.957 184 D HN 0.451 nan 8.370 nan 0.000 0.484 185 E N -0.315 119.974 120.200 0.150 0.000 2.472 185 E HA 0.114 4.465 4.350 0.002 0.000 0.200 185 E C 1.439 178.086 176.600 0.079 0.000 1.046 185 E CA 0.732 57.199 56.400 0.113 0.000 0.871 185 E CB -0.208 29.567 29.700 0.125 0.000 0.806 185 E HN 0.322 nan 8.360 nan 0.000 0.533 186 G N -0.174 108.675 108.800 0.081 0.000 2.159 186 G HA2 -0.257 3.705 3.960 0.002 0.000 0.227 186 G HA3 -0.257 3.705 3.960 0.002 0.000 0.227 186 G C 0.393 175.293 174.900 0.000 0.000 0.986 186 G CA 0.213 45.341 45.100 0.047 0.000 0.651 186 G HN 0.260 nan 8.290 nan 0.000 0.523 187 T N 2.085 116.620 114.554 -0.031 0.000 2.884 187 T HA 0.508 4.860 4.350 0.002 0.000 0.298 187 T C 0.485 175.030 174.700 -0.258 0.000 0.998 187 T CA 0.782 62.751 62.100 -0.217 0.000 1.124 187 T CB 1.362 69.988 68.868 -0.404 0.000 0.931 187 T HN 0.236 nan 8.240 nan 0.000 0.531 188 T N 3.231 117.623 114.554 -0.270 0.000 2.795 188 T HA 0.328 4.679 4.350 0.002 0.000 0.282 188 T C 0.090 174.611 174.700 -0.297 0.000 0.980 188 T CA -0.462 61.547 62.100 -0.152 0.000 1.012 188 T CB 0.746 69.589 68.868 -0.042 0.000 0.936 188 T HN 0.577 nan 8.240 nan 0.000 0.457 189 Y N 1.038 121.360 120.300 0.036 0.000 2.498 189 Y HA 0.590 5.141 4.550 0.002 0.000 0.259 189 Y C 1.126 177.025 175.900 -0.001 0.000 1.086 189 Y CA -0.290 57.819 58.100 0.016 0.000 1.287 189 Y CB 0.725 39.194 38.460 0.014 0.000 1.146 189 Y HN 0.770 nan 8.280 nan 0.000 0.523 190 A N -0.045 122.855 122.820 0.133 0.000 2.582 190 A HA 0.814 5.135 4.320 0.002 0.000 0.297 190 A C -1.562 176.006 177.584 -0.026 0.000 1.059 190 A CA -0.150 51.850 52.037 -0.062 0.000 0.705 190 A CB 0.382 19.352 19.000 -0.049 0.000 1.279 190 A HN 0.157 nan 8.150 nan 0.000 0.404 191 A N 1.550 124.221 122.820 -0.247 0.000 2.539 191 A HA 0.843 5.165 4.320 0.002 0.000 0.296 191 A C -1.442 176.028 177.584 -0.189 0.000 1.073 191 A CA -0.413 51.621 52.037 -0.004 0.000 0.700 191 A CB 1.137 20.158 19.000 0.035 0.000 1.296 191 A HN 0.974 nan 8.150 nan 0.000 0.405 192 W N 2.438 123.696 121.300 -0.071 0.000 2.702 192 W HA 0.616 5.277 4.660 0.002 0.000 0.331 192 W C -0.605 175.910 176.519 -0.007 0.000 1.049 192 W CA -0.556 56.706 57.345 -0.137 0.000 1.230 192 W CB 2.136 31.413 29.460 -0.305 0.000 1.408 192 W HN 0.786 nan 8.180 nan 0.000 0.492 193 M N 2.095 121.835 119.600 0.234 0.000 2.470 193 M HA 0.457 4.939 4.480 0.002 0.000 0.285 193 M C -1.478 175.077 176.300 0.424 0.000 1.213 193 M CA -0.714 54.751 55.300 0.275 0.000 0.901 193 M CB 2.072 34.770 32.600 0.163 0.000 1.718 193 M HN 0.600 nan 8.290 nan 0.000 0.469 194 H N 0.113 119.348 119.070 0.274 0.000 2.855 194 H HA 0.792 5.349 4.556 0.002 0.000 0.363 194 H C -0.440 174.907 175.328 0.031 0.000 1.185 194 H CA -0.805 55.370 56.048 0.212 0.000 1.174 194 H CB 2.018 31.832 29.762 0.088 0.000 1.857 194 H HN 0.659 nan 8.280 nan 0.000 0.565 195 R N 0.101 120.501 120.500 -0.168 0.000 2.428 195 R HA 0.038 4.380 4.340 0.002 0.000 0.193 195 R C 1.313 177.623 176.300 0.017 0.000 0.852 195 R CA 0.860 56.763 56.100 -0.327 0.000 1.055 195 R CB -0.165 29.861 30.300 -0.456 0.000 1.343 195 R HN 0.798 nan 8.270 nan 0.000 0.655 196 K N 0.393 120.876 120.400 0.138 0.000 2.487 196 K HA 0.103 4.424 4.320 0.002 0.000 0.192 196 K C 0.641 177.327 176.600 0.144 0.000 1.027 196 K CA 1.040 57.399 56.287 0.119 0.000 1.054 196 K CB 0.288 32.829 32.500 0.069 0.000 0.824 196 K HN 0.194 nan 8.250 nan 0.000 0.510 197 G N 1.210 110.128 108.800 0.197 0.000 2.141 197 G HA2 -0.287 3.675 3.960 0.002 0.000 0.231 197 G HA3 -0.287 3.675 3.960 0.002 0.000 0.231 197 G C 0.163 174.953 174.900 -0.184 0.000 0.984 197 G CA 0.443 45.495 45.100 -0.081 0.000 0.660 197 G HN 0.659 nan 8.290 nan 0.000 0.525 198 T N -3.575 110.890 114.554 -0.148 0.000 2.922 198 T HA 0.654 5.005 4.350 0.002 0.000 0.281 198 T C 1.451 176.008 174.700 -0.238 0.000 1.005 198 T CA 0.230 62.251 62.100 -0.132 0.000 0.982 198 T CB 1.801 70.672 68.868 0.005 0.000 1.158 198 T HN 0.554 nan 8.240 nan 0.000 0.566 199 V N 1.400 121.190 119.914 -0.205 0.000 2.546 199 V HA 0.014 4.136 4.120 0.002 0.000 0.254 199 V C 1.004 177.201 176.094 0.172 0.000 1.076 199 V CA 2.126 64.325 62.300 -0.169 0.000 1.087 199 V CB -1.669 30.007 31.823 -0.245 0.000 0.674 199 V HN 1.119 nan 8.190 nan 0.000 0.470 200 H N -3.329 115.734 119.070 -0.011 0.000 3.094 200 H HA 0.310 4.867 4.556 0.002 0.000 0.335 200 H C -0.623 174.740 175.328 0.060 0.000 1.254 200 H CA -0.853 55.236 56.048 0.069 0.000 1.240 200 H CB 0.785 30.579 29.762 0.053 0.000 1.936 200 H HN -0.032 nan 8.280 nan 0.000 0.536 201 D N 0.505 121.020 120.400 0.192 0.000 2.431 201 D HA 0.053 4.695 4.640 0.002 0.000 0.227 201 D C 0.062 176.416 176.300 0.089 0.000 1.030 201 D CA 0.851 54.918 54.000 0.111 0.000 0.897 201 D CB 1.488 42.506 40.800 0.364 0.000 1.058 201 D HN 0.485 nan 8.370 nan 0.000 0.500 202 T N -0.386 114.277 114.554 0.182 0.000 2.868 202 T HA 0.643 4.995 4.350 0.002 0.000 0.306 202 T C -1.844 172.865 174.700 0.014 0.000 1.224 202 T CA -0.520 61.633 62.100 0.089 0.000 1.012 202 T CB 2.029 70.967 68.868 0.117 0.000 1.221 202 T HN 0.009 nan 8.240 nan 0.000 0.499 203 A N 2.468 125.231 122.820 -0.095 0.000 2.527 203 A HA 0.896 5.217 4.320 0.002 0.000 0.293 203 A C -1.806 175.554 177.584 -0.374 0.000 1.117 203 A CA -0.712 51.120 52.037 -0.341 0.000 0.723 203 A CB 1.365 19.948 19.000 -0.694 0.000 1.313 203 A HN 0.773 nan 8.150 nan 0.000 0.411 204 L N 0.978 121.934 121.223 -0.445 0.000 2.356 204 L HA 0.552 4.893 4.340 0.002 0.000 0.277 204 L C -0.587 176.069 176.870 -0.357 0.000 0.996 204 L CA -0.423 54.226 54.840 -0.318 0.000 0.822 204 L CB 2.294 44.226 42.059 -0.212 0.000 1.256 204 L HN 0.703 nan 8.230 nan 0.000 0.413 205 T N 1.575 115.978 114.554 -0.251 0.000 2.770 205 T HA 0.374 4.726 4.350 0.002 0.000 0.283 205 T C 0.452 175.123 174.700 -0.048 0.000 0.988 205 T CA -0.531 61.461 62.100 -0.180 0.000 0.957 205 T CB 1.584 70.309 68.868 -0.238 0.000 0.930 205 T HN 0.724 nan 8.240 nan 0.000 0.443 206 G N 1.702 110.505 108.800 0.005 0.000 2.340 206 G HA2 0.514 4.475 3.960 0.002 0.000 0.245 206 G HA3 0.514 4.475 3.960 0.002 0.000 0.245 206 G C 0.298 175.233 174.900 0.058 0.000 1.294 206 G CA 0.160 45.278 45.100 0.029 0.000 0.896 206 G HN 1.036 nan 8.290 nan 0.000 0.522 207 G N 1.687 110.512 108.800 0.042 0.000 2.313 207 G HA2 0.281 4.242 3.960 0.002 0.000 0.296 207 G HA3 0.281 4.242 3.960 0.002 0.000 0.296 207 G C -0.983 173.935 174.900 0.030 0.000 1.356 207 G CA -1.157 43.971 45.100 0.047 0.000 0.833 207 G HN 0.669 nan 8.290 nan 0.000 0.552 208 N N 0.306 119.018 118.700 0.019 0.000 2.447 208 N HA 0.516 5.257 4.740 0.002 0.000 0.263 208 N C 0.483 175.991 175.510 -0.003 0.000 1.226 208 N CA 1.034 54.085 53.050 0.001 0.000 0.906 208 N CB 1.385 39.866 38.487 -0.009 0.000 1.060 208 N HN 1.160 nan 8.380 nan 0.000 0.468 209 G N 1.009 109.799 108.800 -0.017 0.000 2.649 209 G HA2 0.467 4.429 3.960 0.002 0.000 0.290 209 G HA3 0.467 4.429 3.960 0.002 0.000 0.290 209 G C -3.191 171.642 174.900 -0.112 0.000 1.426 209 G CA -1.048 44.030 45.100 -0.036 0.000 0.794 209 G HN 0.281 nan 8.290 nan 0.000 0.483 210 P HA 0.246 nan 4.420 nan 0.000 0.266 210 P C -0.672 176.400 177.300 -0.379 0.000 1.215 210 P CA 0.233 62.989 63.100 -0.573 0.000 0.763 210 P CB 0.816 31.788 31.700 -1.214 0.000 0.806 211 R N 2.137 122.574 120.500 -0.104 0.000 2.795 211 R HA 0.546 4.887 4.340 0.002 0.000 0.275 211 R C -0.662 175.767 176.300 0.216 0.000 0.981 211 R CA -1.324 54.765 56.100 -0.018 0.000 0.917 211 R CB 1.674 31.960 30.300 -0.024 0.000 1.202 211 R HN 0.333 nan 8.270 nan 0.000 0.469 212 L N 2.869 124.178 121.223 0.143 0.000 2.281 212 L HA 0.168 4.510 4.340 0.002 0.000 0.285 212 L C 1.218 178.105 176.870 0.029 0.000 1.074 212 L CA 0.218 55.137 54.840 0.132 0.000 0.817 212 L CB 0.495 42.581 42.059 0.046 0.000 1.168 212 L HN 0.629 nan 8.230 nan 0.000 0.434 213 H N 5.042 124.069 119.070 -0.073 0.000 2.343 213 H HA 0.052 4.609 4.556 0.002 0.000 0.303 213 H C -0.315 175.007 175.328 -0.011 0.000 1.068 213 H CA 1.639 57.602 56.048 -0.142 0.000 1.359 213 H CB 0.410 30.009 29.762 -0.271 0.000 1.402 213 H HN 0.795 nan 8.280 nan 0.000 0.515 214 H N -3.181 115.993 119.070 0.173 0.000 2.950 214 H HA 0.333 4.890 4.556 0.002 0.000 0.307 214 H C -1.739 173.692 175.328 0.172 0.000 1.403 214 H CA -0.738 55.426 56.048 0.194 0.000 1.145 214 H CB 0.727 30.696 29.762 0.346 0.000 1.844 214 H HN -0.073 nan 8.280 nan 0.000 0.515 215 V N 0.690 120.787 119.914 0.305 0.000 2.555 215 V HA 0.692 4.813 4.120 0.002 0.000 0.302 215 V C 0.039 176.172 176.094 0.066 0.000 1.038 215 V CA -0.311 62.076 62.300 0.145 0.000 0.887 215 V CB 1.164 33.069 31.823 0.137 0.000 0.991 215 V HN 0.994 nan 8.190 nan 0.000 0.434 216 A N 4.642 127.263 122.820 -0.332 0.000 2.331 216 A HA 0.909 5.231 4.320 0.002 0.000 0.320 216 A C -1.207 176.036 177.584 -0.569 0.000 1.138 216 A CA -0.326 51.451 52.037 -0.434 0.000 0.790 216 A CB 0.713 19.068 19.000 -1.076 0.000 1.206 216 A HN 0.604 nan 8.150 nan 0.000 0.470 217 F N 1.032 120.924 119.950 -0.097 0.000 2.492 217 F HA 0.532 5.060 4.527 0.002 0.000 0.327 217 F C 0.879 176.691 175.800 0.020 0.000 1.079 217 F CA -0.135 57.838 58.000 -0.044 0.000 0.967 217 F CB 2.440 41.442 39.000 0.005 0.000 1.169 217 F HN 0.494 nan 8.300 nan 0.000 0.472 218 S N 0.336 116.162 115.700 0.210 0.000 2.610 218 S HA 0.583 5.054 4.470 0.002 0.000 0.273 218 S C -0.023 174.644 174.600 0.112 0.000 1.274 218 S CA -0.792 57.527 58.200 0.198 0.000 1.023 218 S CB 1.295 64.597 63.200 0.170 0.000 0.962 218 S HN 0.697 nan 8.310 nan 0.000 0.523 219 T N -1.472 113.127 114.554 0.074 0.000 2.940 219 T HA 0.469 4.820 4.350 0.002 0.000 0.288 219 T C 0.574 175.261 174.700 -0.022 0.000 1.045 219 T CA -0.672 61.407 62.100 -0.036 0.000 1.018 219 T CB 0.672 69.511 68.868 -0.048 0.000 1.151 219 T HN 0.608 nan 8.240 nan 0.000 0.529 220 H N 0.039 119.149 119.070 0.067 0.000 2.357 220 H HA 0.182 4.739 4.556 0.002 0.000 0.301 220 H C 0.664 175.982 175.328 -0.017 0.000 1.082 220 H CA 1.125 57.217 56.048 0.073 0.000 1.342 220 H CB 0.326 30.171 29.762 0.139 0.000 1.389 220 H HN 0.594 nan 8.280 nan 0.000 0.511 221 E N -0.862 119.320 120.200 -0.030 0.000 2.429 221 E HA 0.182 4.533 4.350 0.002 0.000 0.276 221 E C 0.051 176.440 176.600 -0.351 0.000 0.953 221 E CA -0.671 55.611 56.400 -0.196 0.000 0.787 221 E CB 2.060 31.629 29.700 -0.219 0.000 1.307 221 E HN 0.040 nan 8.360 nan 0.000 0.458 222 K N 0.323 120.510 120.400 -0.356 0.000 2.097 222 K HA -0.204 4.117 4.320 0.002 0.000 0.206 222 K C 1.952 178.317 176.600 -0.392 0.000 1.049 222 K CA 1.928 57.861 56.287 -0.590 0.000 0.933 222 K CB -0.332 31.595 32.500 -0.955 0.000 0.717 222 K HN 0.525 nan 8.250 nan 0.000 0.442 223 H N 0.127 119.093 119.070 -0.173 0.000 2.422 223 H HA -0.064 4.493 4.556 0.002 0.000 0.298 223 H C 1.291 176.603 175.328 -0.027 0.000 1.098 223 H CA 1.893 57.894 56.048 -0.078 0.000 1.315 223 H CB -0.642 29.092 29.762 -0.045 0.000 1.382 223 H HN 0.250 nan 8.280 nan 0.000 0.523 224 N N 0.417 118.906 118.700 -0.352 0.000 2.166 224 N HA -0.079 4.662 4.740 0.002 0.000 0.186 224 N C 1.596 177.073 175.510 -0.055 0.000 1.019 224 N CA 1.736 54.697 53.050 -0.149 0.000 0.856 224 N CB -0.066 38.295 38.487 -0.210 0.000 0.993 224 N HN 0.372 nan 8.380 nan 0.000 0.426 225 I N 0.425 120.982 120.570 -0.022 0.000 2.286 225 I HA -0.158 4.013 4.170 0.002 0.000 0.245 225 I C 1.728 177.904 176.117 0.099 0.000 1.104 225 I CA 0.842 62.186 61.300 0.074 0.000 1.397 225 I CB -0.147 37.979 38.000 0.210 0.000 1.072 225 I HN 0.117 nan 8.210 nan 0.000 0.417 226 I N 0.575 121.215 120.570 0.118 0.000 2.286 226 I HA -0.323 3.848 4.170 0.002 0.000 0.248 226 I C 2.646 178.802 176.117 0.064 0.000 1.115 226 I CA 1.212 62.580 61.300 0.113 0.000 1.392 226 I CB -0.330 37.737 38.000 0.111 0.000 1.065 226 I HN 0.285 nan 8.210 nan 0.000 0.418 227 Q N 1.638 121.469 119.800 0.051 0.000 2.096 227 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 227 Q C 1.997 177.992 176.000 -0.007 0.000 0.982 227 Q CA 1.927 57.744 55.803 0.023 0.000 0.850 227 Q CB -0.474 28.280 28.738 0.025 0.000 0.901 227 Q HN 0.539 nan 8.270 nan 0.000 0.422 228 I N -0.452 120.107 120.570 -0.018 0.000 2.208 228 I HA -0.385 3.786 4.170 0.002 0.000 0.245 228 I C 2.229 178.335 176.117 -0.018 0.000 1.097 228 I CA 1.169 62.444 61.300 -0.041 0.000 1.363 228 I CB -0.324 37.648 38.000 -0.047 0.000 1.051 228 I HN 0.336 nan 8.210 nan 0.000 0.413 229 C N 0.253 119.560 119.300 0.011 0.000 2.466 229 C HA -0.118 4.343 4.460 0.002 0.000 0.278 229 C C 2.452 177.451 174.990 0.015 0.000 1.288 229 C CA 0.407 59.437 59.018 0.021 0.000 1.722 229 C CB -0.958 26.804 27.740 0.036 0.000 2.017 229 C HN 0.513 nan 8.230 nan 0.000 0.488 230 D N 0.861 121.271 120.400 0.016 0.000 2.123 230 D HA -0.156 4.485 4.640 0.002 0.000 0.196 230 D C 2.127 178.426 176.300 -0.001 0.000 0.992 230 D CA 1.212 55.219 54.000 0.011 0.000 0.833 230 D CB -0.476 40.332 40.800 0.013 0.000 0.954 230 D HN 0.535 nan 8.370 nan 0.000 0.455 231 K N 0.111 120.502 120.400 -0.014 0.000 2.097 231 K HA -0.058 4.263 4.320 0.002 0.000 0.205 231 K C 2.157 178.744 176.600 -0.023 0.000 1.050 231 K CA 0.716 56.986 56.287 -0.027 0.000 0.938 231 K CB -0.007 32.461 32.500 -0.052 0.000 0.718 231 K HN 0.070 nan 8.250 nan 0.000 0.442 232 M N -0.293 119.297 119.600 -0.017 0.000 2.175 232 M HA -0.058 4.423 4.480 0.002 0.000 0.264 232 M C 2.197 178.503 176.300 0.010 0.000 1.063 232 M CA 1.579 56.879 55.300 0.000 0.000 1.119 232 M CB -0.267 32.344 32.600 0.017 0.000 1.377 232 M HN 0.342 nan 8.290 nan 0.000 0.415 233 G N 0.075 108.881 108.800 0.010 0.000 2.422 233 G HA2 -0.134 3.827 3.960 0.002 0.000 0.218 233 G HA3 -0.134 3.827 3.960 0.002 0.000 0.218 233 G C 1.604 176.508 174.900 0.006 0.000 1.146 233 G CA 0.928 46.035 45.100 0.010 0.000 0.769 233 G HN 0.537 nan 8.290 nan 0.000 0.547 234 A N 0.142 122.963 122.820 0.001 0.000 2.015 234 A HA 0.261 4.582 4.320 0.002 0.000 0.219 234 A C 2.174 179.757 177.584 -0.002 0.000 1.163 234 A CA 0.692 52.728 52.037 -0.002 0.000 0.646 234 A CB -0.191 18.806 19.000 -0.006 0.000 0.806 234 A HN 0.353 nan 8.150 nan 0.000 0.448 235 L N -1.573 119.649 121.223 -0.002 0.000 2.592 235 L HA 0.136 4.477 4.340 0.002 0.000 0.227 235 L C 0.414 177.288 176.870 0.007 0.000 1.127 235 L CA -0.277 54.564 54.840 0.000 0.000 0.884 235 L CB 0.042 42.100 42.059 -0.002 0.000 1.065 235 L HN 0.267 nan 8.230 nan 0.000 0.457 236 R N 1.147 121.652 120.500 0.008 0.000 3.422 236 R HA -0.171 4.170 4.340 0.002 0.000 0.267 236 R C 0.311 176.620 176.300 0.014 0.000 1.074 236 R CA 0.936 57.042 56.100 0.010 0.000 0.718 236 R CB -2.178 28.126 30.300 0.007 0.000 1.157 236 R HN 0.579 nan 8.270 nan 0.000 0.440 237 I N -3.049 117.534 120.570 0.021 0.000 3.491 237 I HA 0.170 4.341 4.170 0.002 0.000 0.332 237 I C 1.336 177.476 176.117 0.037 0.000 1.565 237 I CA -0.010 61.309 61.300 0.032 0.000 1.050 237 I CB 0.956 38.987 38.000 0.053 0.000 1.348 237 I HN 0.004 nan 8.210 nan 0.000 0.506 238 S N 0.309 116.025 115.700 0.027 0.000 2.507 238 S HA -0.175 4.296 4.470 0.002 0.000 0.235 238 S C 1.468 176.085 174.600 0.028 0.000 0.988 238 S CA 1.073 59.291 58.200 0.030 0.000 0.944 238 S CB -0.553 62.660 63.200 0.022 0.000 0.762 238 S HN 0.714 nan 8.310 nan 0.000 0.526 239 D N 1.491 121.903 120.400 0.020 0.000 2.310 239 D HA -0.110 4.532 4.640 0.002 0.000 0.212 239 D C 1.558 177.870 176.300 0.019 0.000 0.965 239 D CA 0.423 54.431 54.000 0.013 0.000 0.879 239 D CB -0.308 40.493 40.800 0.002 0.000 0.921 239 D HN 0.275 nan 8.370 nan 0.000 0.510 240 R N 0.332 120.851 120.500 0.033 0.000 2.310 240 R HA 0.274 4.615 4.340 0.002 0.000 0.202 240 R C 0.620 176.971 176.300 0.086 0.000 0.933 240 R CA -0.262 55.865 56.100 0.044 0.000 1.054 240 R CB -0.094 30.236 30.300 0.049 0.000 0.985 240 R HN 0.325 nan 8.270 nan 0.000 0.489 241 I N 1.732 122.350 120.570 0.080 0.000 2.421 241 I HA -0.008 4.163 4.170 0.002 0.000 0.291 241 I C 1.715 177.892 176.117 0.099 0.000 1.089 241 I CA 0.153 61.511 61.300 0.096 0.000 1.354 241 I CB 0.863 38.905 38.000 0.071 0.000 1.413 241 I HN 0.124 nan 8.210 nan 0.000 0.513 242 E N 6.867 127.156 120.200 0.149 0.000 2.060 242 E HA 0.050 4.401 4.350 0.002 0.000 0.189 242 E C 0.699 177.393 176.600 0.157 0.000 0.974 242 E CA 0.458 56.947 56.400 0.148 0.000 0.808 242 E CB 0.612 30.425 29.700 0.188 0.000 0.768 242 E HN 0.563 nan 8.360 nan 0.000 0.453 243 R N -1.069 119.572 120.500 0.234 0.000 2.560 243 R HA 0.409 4.750 4.340 0.002 0.000 0.267 243 R C -0.914 175.547 176.300 0.269 0.000 1.150 243 R CA 0.381 56.619 56.100 0.230 0.000 0.997 243 R CB 1.444 31.893 30.300 0.249 0.000 1.250 243 R HN 0.321 nan 8.270 nan 0.000 0.433 244 G N 3.484 112.349 108.800 0.108 0.000 2.466 244 G HA2 -0.103 3.858 3.960 0.002 0.000 0.316 244 G HA3 -0.103 3.858 3.960 0.002 0.000 0.316 244 G C -2.839 172.002 174.900 -0.098 0.000 1.270 244 G CA -0.665 44.378 45.100 -0.095 0.000 0.982 244 G HN 0.537 nan 8.290 nan 0.000 0.506 245 P HA 0.611 nan 4.420 nan 0.000 0.276 245 P C 0.313 177.105 177.300 -0.846 0.000 1.244 245 P CA 0.656 63.440 63.100 -0.526 0.000 0.801 245 P CB 1.502 33.014 31.700 -0.312 0.000 1.006 246 G N 0.383 108.088 108.800 -1.825 0.000 2.708 246 G HA2 0.558 4.520 3.960 0.002 0.000 0.289 246 G HA3 0.558 4.520 3.960 0.002 0.000 0.289 246 G C -1.505 172.143 174.900 -2.087 0.000 1.416 246 G CA -0.871 43.079 45.100 -1.917 0.000 0.829 246 G HN 0.580 nan 8.290 nan 0.000 0.480 247 R N 0.208 119.577 120.500 -1.885 0.000 2.255 247 R HA 0.440 4.781 4.340 0.002 0.000 0.326 247 R C -0.340 175.682 176.300 -0.464 0.000 0.986 247 R CA -0.543 54.981 56.100 -0.960 0.000 0.847 247 R CB 0.025 29.889 30.300 -0.728 0.000 1.111 247 R HN 0.539 nan 8.270 nan 0.000 0.452 248 H N 2.232 121.246 119.070 -0.094 0.000 2.690 248 H HA 0.129 4.687 4.556 0.002 0.000 0.365 248 H C 0.991 176.153 175.328 -0.276 0.000 1.142 248 H CA 0.868 56.814 56.048 -0.170 0.000 1.417 248 H CB 1.589 31.221 29.762 -0.216 0.000 1.446 248 H HN 0.900 nan 8.280 nan 0.000 0.599 249 G N 1.889 110.558 108.800 -0.219 0.000 2.572 249 G HA2 -0.079 3.882 3.960 0.002 0.000 0.214 249 G HA3 -0.079 3.882 3.960 0.002 0.000 0.214 249 G C 0.096 174.656 174.900 -0.566 0.000 1.246 249 G CA 0.066 44.896 45.100 -0.449 0.000 0.835 249 G HN 0.472 nan 8.290 nan 0.000 0.551 250 V N 2.250 121.525 119.914 -1.065 0.000 2.583 250 V HA 0.217 4.339 4.120 0.002 0.000 0.302 250 V C 1.458 177.190 176.094 -0.603 0.000 1.033 250 V CA 1.568 63.348 62.300 -0.867 0.000 1.194 250 V CB 0.050 31.004 31.823 -1.448 0.000 0.879 250 V HN 1.412 nan 8.190 nan 0.000 0.482 251 S N 2.779 118.284 115.700 -0.324 0.000 1.860 251 S HA -0.328 4.144 4.470 0.002 0.000 0.241 251 S C 1.016 175.631 174.600 0.023 0.000 1.007 251 S CA 1.348 59.453 58.200 -0.158 0.000 1.412 251 S CB -1.766 61.334 63.200 -0.167 0.000 1.757 251 S HN 2.034 nan 8.310 nan 0.000 0.547 252 N N 1.122 119.799 118.700 -0.039 0.000 2.828 252 N HA -0.164 4.577 4.740 0.002 0.000 0.248 252 N C -0.049 175.424 175.510 -0.061 0.000 1.044 252 N CA 2.108 55.116 53.050 -0.070 0.000 0.851 252 N CB -1.653 36.840 38.487 0.010 0.000 1.136 252 N HN 1.922 nan 8.380 nan 0.000 0.572 253 A N -0.076 122.695 122.820 -0.081 0.000 2.316 253 A HA 0.517 4.839 4.320 0.002 0.000 0.284 253 A C 0.052 177.576 177.584 -0.100 0.000 1.115 253 A CA -0.405 51.499 52.037 -0.221 0.000 0.812 253 A CB 0.155 18.673 19.000 -0.803 0.000 1.064 253 A HN 0.336 nan 8.150 nan 0.000 0.489 254 F N 2.428 122.238 119.950 -0.233 0.000 2.429 254 F HA 0.511 5.039 4.527 0.002 0.000 0.348 254 F C -0.045 175.632 175.800 -0.206 0.000 1.109 254 F CA 0.608 58.467 58.000 -0.235 0.000 1.232 254 F CB 0.493 39.408 39.000 -0.142 0.000 1.157 254 F HN 0.639 nan 8.300 nan 0.000 0.564 255 Y N 4.338 124.249 120.300 -0.649 0.000 2.655 255 Y HA 0.773 5.324 4.550 0.002 0.000 0.336 255 Y C -2.353 173.247 175.900 -0.500 0.000 1.154 255 Y CA -1.819 55.991 58.100 -0.483 0.000 1.055 255 Y CB 1.337 39.401 38.460 -0.661 0.000 1.295 255 Y HN 0.712 nan 8.280 nan 0.000 0.465 256 L N 1.900 123.052 121.223 -0.119 0.000 2.611 256 L HA 0.534 4.876 4.340 0.002 0.000 0.260 256 L C -2.494 174.273 176.870 -0.172 0.000 0.924 256 L CA -0.723 54.056 54.840 -0.101 0.000 0.901 256 L CB 1.844 43.867 42.059 -0.061 0.000 1.369 256 L HN 0.694 nan 8.230 nan 0.000 0.415 257 Y N 5.697 126.142 120.300 0.242 0.000 2.331 257 Y HA 0.714 5.266 4.550 0.002 0.000 0.338 257 Y C 0.431 176.439 175.900 0.180 0.000 0.976 257 Y CA -0.486 57.750 58.100 0.227 0.000 1.137 257 Y CB 1.248 39.898 38.460 0.317 0.000 1.172 257 Y HN 0.588 nan 8.280 nan 0.000 0.478 258 I N 0.723 121.476 120.570 0.305 0.000 3.067 258 I HA 0.752 4.923 4.170 0.002 0.000 0.312 258 I C -1.492 174.768 176.117 0.237 0.000 1.073 258 I CA -1.419 60.035 61.300 0.257 0.000 1.016 258 I CB 2.528 40.684 38.000 0.260 0.000 1.227 258 I HN 0.362 nan 8.210 nan 0.000 0.456 259 L N 2.770 124.074 121.223 0.136 0.000 2.356 259 L HA 0.419 4.761 4.340 0.002 0.000 0.277 259 L C -0.587 176.049 176.870 -0.390 0.000 0.996 259 L CA -0.793 54.025 54.840 -0.037 0.000 0.822 259 L CB 1.628 43.655 42.059 -0.053 0.000 1.256 259 L HN 0.712 nan 8.230 nan 0.000 0.413 260 D N 3.502 123.573 120.400 -0.549 0.000 2.414 260 D HA 0.174 4.815 4.640 0.002 0.000 0.251 260 D C -2.051 173.840 176.300 -0.683 0.000 1.252 260 D CA -1.855 51.415 54.000 -1.216 0.000 0.999 260 D CB 0.558 40.978 40.800 -0.634 0.000 1.093 260 D HN 0.142 nan 8.370 nan 0.000 0.515 261 P HA -0.045 nan 4.420 nan 0.000 0.222 261 P C 0.253 177.422 177.300 -0.218 0.000 1.147 261 P CA 1.076 64.002 63.100 -0.289 0.000 0.790 261 P CB 0.161 31.759 31.700 -0.170 0.000 0.780 262 D N -1.667 118.591 120.400 -0.236 0.000 2.342 262 D HA 0.072 4.713 4.640 0.002 0.000 0.221 262 D C 0.170 176.233 176.300 -0.394 0.000 1.101 262 D CA 0.050 53.867 54.000 -0.305 0.000 0.837 262 D CB -0.380 40.203 40.800 -0.361 0.000 0.938 262 D HN -0.032 nan 8.370 nan 0.000 0.508 263 N N 0.540 119.067 118.700 -0.287 0.000 2.828 263 N HA -0.173 4.568 4.740 0.002 0.000 0.248 263 N C -0.489 174.930 175.510 -0.152 0.000 1.044 263 N CA 0.536 53.460 53.050 -0.210 0.000 0.851 263 N CB -1.332 37.046 38.487 -0.180 0.000 1.136 263 N HN 0.393 nan 8.380 nan 0.000 0.572 264 H N 0.703 119.742 119.070 -0.053 0.000 2.964 264 H HA 0.089 4.647 4.556 0.002 0.000 0.328 264 H C 1.117 176.471 175.328 0.044 0.000 1.030 264 H CA 0.313 56.365 56.048 0.007 0.000 1.445 264 H CB 0.425 30.231 29.762 0.073 0.000 1.449 264 H HN 0.208 nan 8.280 nan 0.000 0.581 265 R N 3.796 124.414 120.500 0.196 0.000 2.308 265 R HA 0.229 4.571 4.340 0.002 0.000 0.305 265 R C -0.684 175.818 176.300 0.336 0.000 1.053 265 R CA -0.639 55.588 56.100 0.211 0.000 0.957 265 R CB 0.300 30.669 30.300 0.115 0.000 1.022 265 R HN 0.405 nan 8.270 nan 0.000 0.461 266 I N 3.615 124.404 120.570 0.365 0.000 2.378 266 I HA 0.256 4.427 4.170 0.002 0.000 0.291 266 I C 0.068 176.378 176.117 0.322 0.000 0.992 266 I CA -0.543 60.993 61.300 0.394 0.000 1.154 266 I CB 1.487 39.755 38.000 0.446 0.000 1.315 266 I HN 0.707 nan 8.210 nan 0.000 0.448 267 E N 6.297 126.643 120.200 0.244 0.000 2.216 267 E HA 0.479 4.830 4.350 0.002 0.000 0.279 267 E C -1.137 175.529 176.600 0.109 0.000 0.997 267 E CA -0.643 55.775 56.400 0.030 0.000 0.817 267 E CB 1.286 30.896 29.700 -0.149 0.000 1.096 267 E HN 0.335 nan 8.360 nan 0.000 0.393 268 I N 4.170 124.789 120.570 0.083 0.000 2.441 268 I HA 0.385 4.556 4.170 0.002 0.000 0.295 268 I C -0.724 175.530 176.117 0.228 0.000 0.994 268 I CA -0.776 60.619 61.300 0.159 0.000 1.144 268 I CB 0.743 38.806 38.000 0.104 0.000 1.314 268 I HN 0.612 nan 8.210 nan 0.000 0.445 269 Y N 3.551 123.910 120.300 0.098 0.000 2.482 269 Y HA 0.589 5.141 4.550 0.002 0.000 0.334 269 Y C -1.214 174.771 175.900 0.143 0.000 1.091 269 Y CA -0.241 57.947 58.100 0.147 0.000 1.027 269 Y CB 2.170 40.728 38.460 0.164 0.000 1.306 269 Y HN 0.686 nan 8.280 nan 0.000 0.446 270 T N 4.740 119.272 114.554 -0.036 0.000 2.956 270 T HA 0.318 4.669 4.350 0.002 0.000 0.312 270 T C -1.180 173.458 174.700 -0.103 0.000 1.151 270 T CA -0.936 61.167 62.100 0.006 0.000 1.024 270 T CB 1.949 70.838 68.868 0.035 0.000 1.140 270 T HN 0.702 nan 8.240 nan 0.000 0.473 271 Q N 0.696 120.490 119.800 -0.009 0.000 2.470 271 Q HA -0.147 4.194 4.340 0.002 0.000 0.290 271 Q C -0.142 175.855 176.000 -0.006 0.000 1.353 271 Q CA 0.671 56.484 55.803 0.016 0.000 0.787 271 Q CB -1.113 27.639 28.738 0.025 0.000 1.158 271 Q HN 0.902 nan 8.270 nan 0.000 0.426 272 D N -0.032 120.354 120.400 -0.023 0.000 2.376 272 D HA 0.267 4.908 4.640 0.002 0.000 0.268 272 D C 0.355 176.705 176.300 0.084 0.000 1.252 272 D CA 0.101 54.104 54.000 0.006 0.000 1.041 272 D CB 0.258 41.051 40.800 -0.011 0.000 1.109 272 D HN 0.286 nan 8.370 nan 0.000 0.552 273 Y N -3.792 116.549 120.300 0.067 0.000 2.630 273 Y HA 0.500 5.051 4.550 0.002 0.000 0.337 273 Y C -0.627 175.331 175.900 0.098 0.000 1.051 273 Y CA -1.976 56.170 58.100 0.077 0.000 1.121 273 Y CB 0.453 38.939 38.460 0.044 0.000 1.299 273 Y HN 0.395 nan 8.280 nan 0.000 0.498 274 Y N 1.630 122.054 120.300 0.207 0.000 2.359 274 Y HA 0.360 4.911 4.550 0.002 0.000 0.330 274 Y C 0.799 176.763 175.900 0.107 0.000 1.143 274 Y CA 0.659 58.815 58.100 0.093 0.000 1.318 274 Y CB 1.284 39.796 38.460 0.086 0.000 1.234 274 Y HN 0.869 nan 8.280 nan 0.000 0.522 275 T N 0.226 114.314 114.554 -0.778 0.000 3.144 275 T HA 0.204 4.555 4.350 0.002 0.000 0.290 275 T C 1.357 175.586 174.700 -0.784 0.000 0.966 275 T CA 0.190 61.877 62.100 -0.688 0.000 0.907 275 T CB -0.107 68.323 68.868 -0.730 0.000 1.152 275 T HN 0.744 nan 8.240 nan 0.000 0.532 276 G N 1.027 109.037 108.800 -1.317 0.000 2.679 276 G HA2 0.089 4.051 3.960 0.002 0.000 0.212 276 G HA3 0.089 4.051 3.960 0.002 0.000 0.212 276 G C 0.032 174.845 174.900 -0.145 0.000 1.137 276 G CA -0.105 44.703 45.100 -0.488 0.000 0.787 276 G HN 0.438 nan 8.290 nan 0.000 0.534 277 D N 0.211 120.514 120.400 -0.163 0.000 2.345 277 D HA 0.235 4.876 4.640 0.002 0.000 0.247 277 D C -1.026 175.297 176.300 0.039 0.000 1.108 277 D CA -1.939 52.099 54.000 0.063 0.000 0.894 277 D CB 1.908 42.786 40.800 0.130 0.000 1.203 277 D HN 0.008 nan 8.370 nan 0.000 0.430 278 P HA -0.063 nan 4.420 nan 0.000 0.229 278 P C 0.135 177.461 177.300 0.043 0.000 1.160 278 P CA 0.717 63.842 63.100 0.042 0.000 0.777 278 P CB 0.313 32.031 31.700 0.030 0.000 0.814 279 D N -1.438 118.988 120.400 0.044 0.000 2.427 279 D HA 0.001 4.642 4.640 0.002 0.000 0.224 279 D C 0.208 176.534 176.300 0.044 0.000 1.157 279 D CA -0.883 53.142 54.000 0.042 0.000 0.828 279 D CB -1.563 39.259 40.800 0.036 0.000 0.974 279 D HN -0.042 nan 8.370 nan 0.000 0.498 280 N N 2.238 120.966 118.700 0.047 0.000 2.223 280 N HA -0.017 4.724 4.740 0.002 0.000 0.271 280 N C -2.247 173.294 175.510 0.053 0.000 1.315 280 N CA -0.597 52.480 53.050 0.045 0.000 0.835 280 N CB 0.336 38.840 38.487 0.027 0.000 1.066 280 N HN -0.045 nan 8.380 nan 0.000 0.486 281 P HA 0.011 nan 4.420 nan 0.000 0.263 281 P C -0.501 176.825 177.300 0.044 0.000 1.195 281 P CA -0.045 63.070 63.100 0.024 0.000 0.762 281 P CB 0.243 31.937 31.700 -0.010 0.000 0.799 282 T N 1.401 115.985 114.554 0.051 0.000 2.899 282 T HA 0.541 4.892 4.350 0.002 0.000 0.295 282 T C 0.132 174.857 174.700 0.041 0.000 1.033 282 T CA -0.583 61.560 62.100 0.072 0.000 1.084 282 T CB 0.384 69.299 68.868 0.079 0.000 0.979 282 T HN 0.164 nan 8.240 nan 0.000 0.532 283 I N 1.932 122.539 120.570 0.061 0.000 2.436 283 I HA 0.320 4.491 4.170 0.002 0.000 0.289 283 I C -0.094 176.057 176.117 0.056 0.000 1.010 283 I CA -0.833 60.463 61.300 -0.007 0.000 1.098 283 I CB 2.285 40.272 38.000 -0.021 0.000 1.266 283 I HN 0.673 nan 8.210 nan 0.000 0.434 284 T N 4.297 118.849 114.554 -0.005 0.000 2.779 284 T HA 0.412 4.763 4.350 0.002 0.000 0.280 284 T C -1.006 173.707 174.700 0.021 0.000 0.987 284 T CA -0.388 61.770 62.100 0.097 0.000 0.966 284 T CB 0.723 69.651 68.868 0.099 0.000 0.933 284 T HN 0.289 nan 8.240 nan 0.000 0.442 285 W N 2.422 123.764 121.300 0.070 0.000 2.570 285 W HA 0.438 5.099 4.660 0.002 0.000 0.337 285 W C 0.684 177.260 176.519 0.095 0.000 1.067 285 W CA -0.802 56.586 57.345 0.072 0.000 1.229 285 W CB 0.747 30.224 29.460 0.029 0.000 1.355 285 W HN 0.493 nan 8.180 nan 0.000 0.555 286 N N 1.474 120.372 118.700 0.329 0.000 2.514 286 N HA -0.001 4.741 4.740 0.002 0.000 0.277 286 N C 0.824 176.410 175.510 0.127 0.000 1.126 286 N CA -0.040 53.164 53.050 0.257 0.000 0.978 286 N CB 1.801 40.490 38.487 0.336 0.000 1.106 286 N HN 0.489 nan 8.380 nan 0.000 0.461 287 V N 4.228 124.135 119.914 -0.012 0.000 2.453 287 V HA -0.212 3.910 4.120 0.002 0.000 0.252 287 V C 1.635 177.416 176.094 -0.521 0.000 1.068 287 V CA 1.754 63.841 62.300 -0.354 0.000 1.070 287 V CB -0.811 30.555 31.823 -0.761 0.000 0.664 287 V HN 0.702 nan 8.190 nan 0.000 0.461 288 H N -1.163 117.733 119.070 -0.290 0.000 2.547 288 H HA 0.104 4.661 4.556 0.002 0.000 0.266 288 H C 0.636 175.479 175.328 -0.809 0.000 0.988 288 H CA 0.457 56.198 56.048 -0.511 0.000 1.147 288 H CB -0.039 29.372 29.762 -0.585 0.000 1.365 288 H HN 0.445 nan 8.280 nan 0.000 0.589 289 D N 1.474 121.479 120.400 -0.659 0.000 2.338 289 D HA -0.084 4.557 4.640 0.002 0.000 0.255 289 D C 0.969 177.035 176.300 -0.390 0.000 1.237 289 D CA -0.067 53.413 54.000 -0.866 0.000 0.883 289 D CB 0.308 41.046 40.800 -0.104 0.000 1.087 289 D HN 0.084 nan 8.370 nan 0.000 0.485 290 N N 2.919 121.410 118.700 -0.349 0.000 2.571 290 N HA -0.096 4.646 4.740 0.002 0.000 0.189 290 N C 0.836 176.315 175.510 -0.052 0.000 1.154 290 N CA 0.778 53.753 53.050 -0.124 0.000 0.907 290 N CB 0.197 38.692 38.487 0.014 0.000 0.977 290 N HN 0.478 nan 8.380 nan 0.000 0.449 291 Q N -0.959 118.840 119.800 -0.003 0.000 2.247 291 Q HA 0.097 4.438 4.340 0.002 0.000 0.211 291 Q C 1.544 177.575 176.000 0.053 0.000 0.861 291 Q CA -0.228 55.626 55.803 0.086 0.000 0.949 291 Q CB 0.486 29.274 28.738 0.084 0.000 1.115 291 Q HN 0.478 nan 8.270 nan 0.000 0.507 292 R N 0.454 120.860 120.500 -0.157 0.000 2.090 292 R HA -0.004 4.337 4.340 0.002 0.000 0.228 292 R C 1.641 177.564 176.300 -0.629 0.000 1.110 292 R CA 0.909 56.604 56.100 -0.675 0.000 0.973 292 R CB 0.080 30.175 30.300 -0.341 0.000 0.869 292 R HN 0.051 nan 8.270 nan 0.000 0.440 293 R N -0.009 120.292 120.500 -0.332 0.000 2.121 293 R HA 0.100 4.441 4.340 0.002 0.000 0.206 293 R C -0.159 176.050 176.300 -0.152 0.000 1.094 293 R CA 0.696 56.623 56.100 -0.287 0.000 1.055 293 R CB 0.131 30.244 30.300 -0.312 0.000 0.964 293 R HN 0.179 nan 8.270 nan 0.000 0.473 294 D N -0.273 120.058 120.400 -0.114 0.000 2.425 294 D HA 0.029 4.671 4.640 0.002 0.000 0.240 294 D C 0.332 176.619 176.300 -0.022 0.000 1.080 294 D CA -0.449 53.511 54.000 -0.068 0.000 0.836 294 D CB 0.768 41.538 40.800 -0.050 0.000 1.125 294 D HN 0.156 nan 8.370 nan 0.000 0.525 295 W N 4.510 125.626 121.300 -0.306 0.000 2.387 295 W HA -0.129 4.533 4.660 0.003 0.000 0.272 295 W C -0.077 176.480 176.519 0.065 0.000 1.224 295 W CA 0.252 57.506 57.345 -0.152 0.000 1.210 295 W CB 0.148 29.489 29.460 -0.199 0.000 1.125 295 W HN 0.622 nan 8.180 nan 0.000 0.572 296 W N 0.103 121.434 121.300 0.053 0.000 3.290 296 W HA 0.300 4.962 4.660 0.002 0.000 0.287 296 W C 1.821 178.308 176.519 -0.054 0.000 1.288 296 W CA 0.559 57.871 57.345 -0.055 0.000 1.725 296 W CB -1.237 28.222 29.460 -0.002 0.000 1.103 296 W HN 0.207 nan 8.180 nan 0.000 0.670 297 G N 0.831 109.700 108.800 0.116 0.000 2.199 297 G HA2 -0.305 3.657 3.960 0.002 0.000 0.254 297 G HA3 -0.305 3.657 3.960 0.002 0.000 0.254 297 G C 0.492 175.417 174.900 0.042 0.000 0.982 297 G CA -0.023 45.118 45.100 0.069 0.000 0.632 297 G HN 0.152 nan 8.290 nan 0.000 0.529 298 N N 2.432 121.183 118.700 0.085 0.000 2.294 298 N HA 0.234 4.975 4.740 0.002 0.000 0.248 298 N C -1.948 173.563 175.510 0.002 0.000 1.242 298 N CA 0.014 53.101 53.050 0.063 0.000 0.848 298 N CB 0.577 39.123 38.487 0.098 0.000 1.084 298 N HN 0.320 nan 8.380 nan 0.000 0.457 299 P HA 0.053 nan 4.420 nan 0.000 0.274 299 P C -0.472 176.796 177.300 -0.053 0.000 1.231 299 P CA -0.284 62.803 63.100 -0.023 0.000 0.790 299 P CB 0.651 32.368 31.700 0.028 0.000 0.951 300 V N 3.623 123.495 119.914 -0.071 0.000 2.387 300 V HA -0.009 4.112 4.120 0.002 0.000 0.260 300 V C 0.894 176.942 176.094 -0.076 0.000 1.054 300 V CA -0.549 61.647 62.300 -0.172 0.000 0.967 300 V CB 0.467 32.095 31.823 -0.326 0.000 1.036 300 V HN 0.298 nan 8.190 nan 0.000 0.481 301 V N 9.881 129.748 119.914 -0.079 0.000 2.717 301 V HA -0.063 4.058 4.120 0.002 0.000 0.302 301 V C -0.465 175.660 176.094 0.051 0.000 1.097 301 V CA -0.073 62.219 62.300 -0.013 0.000 1.262 301 V CB 0.531 32.359 31.823 0.008 0.000 0.846 301 V HN 0.825 nan 8.190 nan 0.000 0.485 302 P HA -0.131 nan 4.420 nan 0.000 0.220 302 P C 1.687 179.086 177.300 0.166 0.000 1.148 302 P CA 1.518 64.734 63.100 0.192 0.000 0.803 302 P CB 0.052 31.838 31.700 0.143 0.000 0.782 303 S N -2.187 113.567 115.700 0.091 0.000 2.419 303 S HA -0.178 4.293 4.470 0.002 0.000 0.233 303 S C 1.932 176.548 174.600 0.026 0.000 1.016 303 S CA 0.367 58.595 58.200 0.047 0.000 0.974 303 S CB -1.711 61.497 63.200 0.014 0.000 0.786 303 S HN 0.179 nan 8.310 nan 0.000 0.492 304 W N 1.319 122.540 121.300 -0.132 0.000 2.350 304 W HA -0.082 4.579 4.660 0.002 0.000 0.289 304 W C 1.519 177.991 176.519 -0.080 0.000 1.215 304 W CA 1.271 58.491 57.345 -0.209 0.000 1.236 304 W CB -0.252 28.955 29.460 -0.422 0.000 1.130 304 W HN 0.318 nan 8.180 nan 0.000 0.541 305 Y N -1.178 119.273 120.300 0.252 0.000 2.448 305 Y HA -0.016 4.536 4.550 0.002 0.000 0.289 305 Y C 2.790 178.720 175.900 0.049 0.000 1.114 305 Y CA 1.730 59.937 58.100 0.178 0.000 1.235 305 Y CB -0.951 37.611 38.460 0.170 0.000 1.045 305 Y HN -0.005 nan 8.280 nan 0.000 0.554 306 T N -3.315 111.331 114.554 0.154 0.000 3.034 306 T HA 0.099 4.450 4.350 0.002 0.000 0.248 306 T C 0.483 175.168 174.700 -0.024 0.000 1.040 306 T CA 0.132 62.271 62.100 0.066 0.000 1.107 306 T CB 0.076 68.982 68.868 0.062 0.000 0.932 306 T HN -0.139 nan 8.240 nan 0.000 0.474 307 E N 1.579 121.723 120.200 -0.093 0.000 2.231 307 E HA 0.782 5.134 4.350 0.002 0.000 0.277 307 E C -0.496 175.944 176.600 -0.267 0.000 0.999 307 E CA -0.519 55.793 56.400 -0.147 0.000 0.827 307 E CB 1.796 31.415 29.700 -0.135 0.000 1.101 307 E HN 0.590 nan 8.360 nan 0.000 0.393 308 A N 1.288 123.985 122.820 -0.206 0.000 2.544 308 A HA 0.481 4.803 4.320 0.002 0.000 0.291 308 A C -0.899 176.619 177.584 -0.110 0.000 1.055 308 A CA -0.714 51.185 52.037 -0.230 0.000 0.651 308 A CB 1.043 19.909 19.000 -0.224 0.000 1.296 308 A HN 0.382 nan 8.150 nan 0.000 0.431 309 S N 0.861 116.531 115.700 -0.051 0.000 2.537 309 S HA 0.361 4.832 4.470 0.002 0.000 0.275 309 S C 0.122 174.716 174.600 -0.010 0.000 1.272 309 S CA -0.420 57.794 58.200 0.023 0.000 1.050 309 S CB 0.642 63.949 63.200 0.178 0.000 0.961 309 S HN 0.545 nan 8.310 nan 0.000 0.496 310 K N 1.472 121.860 120.400 -0.021 0.000 2.469 310 K HA 0.211 4.532 4.320 0.002 0.000 0.274 310 K C 0.157 176.719 176.600 -0.064 0.000 0.983 310 K CA -0.208 56.045 56.287 -0.057 0.000 0.974 310 K CB 0.257 32.727 32.500 -0.050 0.000 0.913 310 K HN 0.453 nan 8.250 nan 0.000 0.493 311 V N 0.389 120.225 119.914 -0.131 0.000 3.019 311 V HA 0.592 4.713 4.120 0.002 0.000 0.317 311 V C -0.696 175.315 176.094 -0.139 0.000 1.094 311 V CA -1.119 61.093 62.300 -0.147 0.000 1.000 311 V CB 1.357 33.037 31.823 -0.238 0.000 1.060 311 V HN 0.559 nan 8.190 nan 0.000 0.443 312 L N 2.252 123.403 121.223 -0.119 0.000 2.331 312 L HA 0.598 4.939 4.340 0.002 0.000 0.275 312 L C -0.260 176.547 176.870 -0.105 0.000 1.022 312 L CA -0.776 54.005 54.840 -0.099 0.000 0.812 312 L CB 1.850 43.862 42.059 -0.077 0.000 1.257 312 L HN 1.001 nan 8.230 nan 0.000 0.435 313 D N 0.954 121.301 120.400 -0.089 0.000 2.478 313 D HA 0.120 4.761 4.640 0.002 0.000 0.269 313 D C 0.789 177.051 176.300 -0.063 0.000 1.232 313 D CA -0.614 53.338 54.000 -0.079 0.000 1.059 313 D CB 0.715 41.474 40.800 -0.068 0.000 1.104 313 D HN 0.124 nan 8.370 nan 0.000 0.566 314 L N -0.291 120.903 121.223 -0.047 0.000 2.362 314 L HA -0.018 4.323 4.340 0.002 0.000 0.219 314 L C 1.050 177.919 176.870 -0.001 0.000 1.134 314 L CA 1.374 56.197 54.840 -0.028 0.000 0.807 314 L CB -0.970 41.088 42.059 -0.002 0.000 0.927 314 L HN 0.417 nan 8.230 nan 0.000 0.447 315 D N -0.848 119.548 120.400 -0.008 0.000 2.328 315 D HA 0.152 4.793 4.640 0.002 0.000 0.221 315 D C 1.575 177.872 176.300 -0.006 0.000 1.072 315 D CA 0.839 54.840 54.000 0.002 0.000 0.850 315 D CB 0.403 41.202 40.800 -0.002 0.000 0.922 315 D HN 0.317 nan 8.370 nan 0.000 0.516 316 G N 1.455 110.243 108.800 -0.020 0.000 2.148 316 G HA2 -0.256 3.705 3.960 0.002 0.000 0.254 316 G HA3 -0.256 3.705 3.960 0.002 0.000 0.254 316 G C 0.188 175.069 174.900 -0.031 0.000 0.981 316 G CA -0.285 44.800 45.100 -0.026 0.000 0.670 316 G HN 0.217 nan 8.290 nan 0.000 0.528 317 N N -0.140 118.538 118.700 -0.036 0.000 2.509 317 N HA 0.460 5.201 4.740 0.002 0.000 0.287 317 N C 0.561 176.038 175.510 -0.056 0.000 1.121 317 N CA -0.377 52.648 53.050 -0.040 0.000 0.977 317 N CB 1.840 40.305 38.487 -0.037 0.000 1.167 317 N HN 0.054 nan 8.380 nan 0.000 0.476 318 V N 2.132 122.012 119.914 -0.057 0.000 2.655 318 V HA -0.037 4.084 4.120 0.002 0.000 0.300 318 V C 0.834 176.877 176.094 -0.086 0.000 1.044 318 V CA -0.111 62.146 62.300 -0.073 0.000 1.095 318 V CB 0.445 32.229 31.823 -0.065 0.000 0.952 318 V HN 0.451 nan 8.190 nan 0.000 0.485 319 Q N 3.680 123.411 119.800 -0.115 0.000 2.314 319 Q HA 0.152 4.493 4.340 0.002 0.000 0.258 319 Q C 0.229 176.156 176.000 -0.122 0.000 0.954 319 Q CA -0.320 55.404 55.803 -0.132 0.000 0.890 319 Q CB 0.987 29.609 28.738 -0.194 0.000 1.210 319 Q HN 0.793 nan 8.270 nan 0.000 0.410 320 E N 2.506 122.645 120.200 -0.101 0.000 2.413 320 E HA 0.076 4.428 4.350 0.002 0.000 0.263 320 E C -0.201 176.339 176.600 -0.100 0.000 1.015 320 E CA 0.110 56.458 56.400 -0.087 0.000 0.916 320 E CB 0.541 30.200 29.700 -0.068 0.000 0.947 320 E HN 0.377 nan 8.360 nan 0.000 0.440 321 I N 2.869 123.389 120.570 -0.084 0.000 2.331 321 I HA 0.126 4.297 4.170 0.002 0.000 0.292 321 I C 0.012 176.093 176.117 -0.061 0.000 0.998 321 I CA -0.732 60.519 61.300 -0.081 0.000 1.267 321 I CB 0.767 38.725 38.000 -0.070 0.000 1.386 321 I HN 0.285 nan 8.210 nan 0.000 0.476 322 I N 5.944 126.479 120.570 -0.058 0.000 2.392 322 I HA 0.297 4.468 4.170 0.002 0.000 0.295 322 I C 0.416 176.516 176.117 -0.028 0.000 0.985 322 I CA -0.606 60.670 61.300 -0.041 0.000 1.221 322 I CB 1.012 38.987 38.000 -0.042 0.000 1.366 322 I HN 0.585 nan 8.210 nan 0.000 0.467 323 E N 4.459 124.646 120.200 -0.022 0.000 2.313 323 E HA 0.204 4.556 4.350 0.002 0.000 0.276 323 E C 0.099 176.693 176.600 -0.010 0.000 1.031 323 E CA -0.663 55.729 56.400 -0.013 0.000 0.857 323 E CB 1.343 31.037 29.700 -0.011 0.000 1.040 323 E HN 0.333 nan 8.360 nan 0.000 0.408 324 R N 1.472 121.969 120.500 -0.004 0.000 2.522 324 R HA -0.013 4.328 4.340 0.002 0.000 0.284 324 R C 0.759 177.056 176.300 -0.006 0.000 1.032 324 R CA 0.602 56.699 56.100 -0.005 0.000 1.049 324 R CB 0.417 30.720 30.300 0.004 0.000 0.956 324 R HN 0.629 nan 8.270 nan 0.000 0.422 325 T N -0.845 113.702 114.554 -0.012 0.000 2.990 325 T HA 0.103 4.454 4.350 0.002 0.000 0.250 325 T C 0.244 174.936 174.700 -0.014 0.000 1.041 325 T CA -0.363 61.731 62.100 -0.010 0.000 1.010 325 T CB 0.208 69.069 68.868 -0.011 0.000 1.003 325 T HN 0.463 nan 8.240 nan 0.000 0.499 326 D N 2.633 123.014 120.400 -0.032 0.000 2.363 326 D HA 0.247 4.888 4.640 0.002 0.000 0.240 326 D C -0.144 176.141 176.300 -0.026 0.000 1.236 326 D CA -0.194 53.772 54.000 -0.057 0.000 0.927 326 D CB 0.298 41.025 40.800 -0.122 0.000 1.150 326 D HN 0.201 nan 8.370 nan 0.000 0.458 327 D N -0.387 120.003 120.400 -0.016 0.000 2.443 327 D HA 0.026 4.667 4.640 0.002 0.000 0.239 327 D C 0.131 176.547 176.300 0.194 0.000 1.136 327 D CA 0.224 54.285 54.000 0.101 0.000 0.879 327 D CB 0.441 41.359 40.800 0.196 0.000 1.195 327 D HN 0.055 nan 8.370 nan 0.000 0.443 328 S N 1.149 116.927 115.700 0.130 0.000 2.505 328 S HA 0.005 4.476 4.470 0.002 0.000 0.276 328 S C 1.171 175.765 174.600 -0.010 0.000 1.274 328 S CA -0.502 57.738 58.200 0.067 0.000 1.053 328 S CB 0.906 64.103 63.200 -0.006 0.000 0.919 328 S HN 0.461 nan 8.310 nan 0.000 0.490 329 E N 3.795 123.932 120.200 -0.106 0.000 2.085 329 E HA -0.173 4.178 4.350 0.002 0.000 0.194 329 E C 1.820 178.011 176.600 -0.682 0.000 0.994 329 E CA 1.431 57.528 56.400 -0.505 0.000 0.801 329 E CB -0.177 29.274 29.700 -0.415 0.000 0.743 329 E HN 0.856 nan 8.360 nan 0.000 0.453 330 L N 0.973 121.694 121.223 -0.836 0.000 1.970 330 L HA -0.239 4.102 4.340 0.002 0.000 0.212 330 L C 2.346 179.047 176.870 -0.282 0.000 1.071 330 L CA 1.790 56.225 54.840 -0.675 0.000 0.751 330 L CB -0.271 41.567 42.059 -0.368 0.000 0.889 330 L HN 0.144 nan 8.230 nan 0.000 0.432 331 E N -0.262 119.835 120.200 -0.172 0.000 2.110 331 E HA -0.193 4.158 4.350 0.002 0.000 0.193 331 E C 2.141 178.711 176.600 -0.051 0.000 0.988 331 E CA 1.794 58.156 56.400 -0.062 0.000 0.804 331 E CB -0.448 29.245 29.700 -0.011 0.000 0.745 331 E HN 0.672 nan 8.360 nan 0.000 0.458 332 V N -0.831 119.012 119.914 -0.119 0.000 3.306 332 V HA -0.011 4.111 4.120 0.002 0.000 0.264 332 V C 1.956 177.948 176.094 -0.171 0.000 1.149 332 V CA 1.721 63.963 62.300 -0.097 0.000 1.143 332 V CB -0.483 31.248 31.823 -0.152 0.000 0.767 332 V HN 0.241 nan 8.190 nan 0.000 0.476 333 T N -0.591 113.824 114.554 -0.231 0.000 3.085 333 T HA 0.274 4.625 4.350 0.002 0.000 0.241 333 T C 1.526 176.191 174.700 -0.058 0.000 0.988 333 T CA 1.009 62.986 62.100 -0.204 0.000 1.117 333 T CB -0.014 68.680 68.868 -0.289 0.000 0.978 333 T HN 0.662 nan 8.240 nan 0.000 0.454 334 I N -0.820 119.724 120.570 -0.044 0.000 4.338 334 I HA 0.597 4.768 4.170 0.002 0.000 0.329 334 I C 0.951 177.095 176.117 0.046 0.000 1.378 334 I CA -0.960 60.356 61.300 0.025 0.000 1.170 334 I CB 0.147 38.177 38.000 0.050 0.000 1.206 334 I HN 0.213 nan 8.210 nan 0.000 0.432 335 G N 0.861 109.678 108.800 0.029 0.000 2.621 335 G HA2 0.428 4.390 3.960 0.002 0.000 0.271 335 G HA3 0.428 4.390 3.960 0.002 0.000 0.271 335 G C 1.003 175.950 174.900 0.078 0.000 1.236 335 G CA 0.098 45.226 45.100 0.046 0.000 0.958 335 G HN 0.282 nan 8.290 nan 0.000 0.512 336 A N -0.741 122.125 122.820 0.077 0.000 2.024 336 A HA -0.028 4.293 4.320 0.002 0.000 0.220 336 A C 1.679 179.328 177.584 0.109 0.000 1.164 336 A CA 2.161 54.252 52.037 0.089 0.000 0.643 336 A CB -0.191 18.852 19.000 0.072 0.000 0.806 336 A HN 0.521 nan 8.150 nan 0.000 0.451 337 D N -1.440 119.027 120.400 0.113 0.000 2.395 337 D HA 0.320 4.961 4.640 0.002 0.000 0.213 337 D C 0.950 177.372 176.300 0.202 0.000 1.110 337 D CA 0.608 54.693 54.000 0.142 0.000 0.835 337 D CB 0.422 41.294 40.800 0.119 0.000 0.965 337 D HN 0.420 nan 8.370 nan 0.000 0.505 338 G N 0.239 109.153 108.800 0.190 0.000 2.535 338 G HA2 0.562 4.523 3.960 0.002 0.000 0.303 338 G HA3 0.562 4.523 3.960 0.002 0.000 0.303 338 G C -0.549 174.552 174.900 0.334 0.000 1.237 338 G CA -0.583 44.645 45.100 0.214 0.000 0.986 338 G HN 0.159 nan 8.290 nan 0.000 0.494 339 F N -1.486 118.551 119.950 0.146 0.000 2.719 339 F HA 0.748 5.276 4.527 0.002 0.000 0.309 339 F C -0.525 175.360 175.800 0.142 0.000 1.138 339 F CA -0.936 57.075 58.000 0.018 0.000 0.943 339 F CB 1.493 40.379 39.000 -0.191 0.000 1.304 339 F HN 0.826 nan 8.300 nan 0.000 0.445 340 S N 1.561 117.351 115.700 0.150 0.000 2.618 340 S HA 0.904 5.376 4.470 0.002 0.000 0.277 340 S C -1.386 173.366 174.600 0.253 0.000 1.138 340 S CA -0.681 57.550 58.200 0.051 0.000 0.844 340 S CB 1.981 65.188 63.200 0.010 0.000 1.127 340 S HN 1.428 nan 8.310 nan 0.000 0.474 341 F N -1.101 118.979 119.950 0.217 0.000 2.603 341 F HA 0.774 5.302 4.527 0.002 0.000 0.317 341 F C 0.765 176.651 175.800 0.143 0.000 1.066 341 F CA -0.965 57.131 58.000 0.160 0.000 0.941 341 F CB 1.121 40.228 39.000 0.178 0.000 1.291 341 F HN 0.498 nan 8.300 nan 0.000 0.472 342 T N -0.329 114.457 114.554 0.386 0.000 2.866 342 T HA 0.194 4.545 4.350 0.002 0.000 0.250 342 T C 0.530 175.475 174.700 0.409 0.000 1.033 342 T CA 0.650 62.924 62.100 0.289 0.000 1.145 342 T CB -0.128 68.833 68.868 0.155 0.000 0.866 342 T HN 0.446 nan 8.240 nan 0.000 0.434 343 R N 1.160 121.853 120.500 0.321 0.000 2.387 343 R HA 0.665 5.006 4.340 0.002 0.000 0.314 343 R C -0.670 175.565 176.300 -0.108 0.000 0.958 343 R CA -0.551 55.641 56.100 0.152 0.000 0.846 343 R CB 1.386 31.717 30.300 0.052 0.000 1.147 343 R HN 0.280 nan 8.270 nan 0.000 0.447 344 A N 1.823 124.375 122.820 -0.447 0.000 2.545 344 A HA 0.367 4.688 4.320 0.002 0.000 0.253 344 A C 1.355 178.662 177.584 -0.463 0.000 1.074 344 A CA 1.044 52.468 52.037 -1.022 0.000 0.760 344 A CB -0.497 18.091 19.000 -0.688 0.000 1.005 344 A HN 1.004 nan 8.150 nan 0.000 0.506 345 G N 1.860 110.416 108.800 -0.408 0.000 2.199 345 G HA2 -0.227 3.734 3.960 0.002 0.000 0.254 345 G HA3 -0.227 3.734 3.960 0.002 0.000 0.254 345 G C 0.085 174.916 174.900 -0.115 0.000 0.982 345 G CA 0.500 45.484 45.100 -0.193 0.000 0.632 345 G HN 1.030 nan 8.290 nan 0.000 0.529 346 D N 0.189 120.529 120.400 -0.100 0.000 2.232 346 D HA 0.542 5.184 4.640 0.002 0.000 0.242 346 D C 1.142 177.438 176.300 -0.006 0.000 1.093 346 D CA -0.505 53.469 54.000 -0.042 0.000 0.845 346 D CB 1.370 42.154 40.800 -0.027 0.000 1.124 346 D HN 0.139 nan 8.370 nan 0.000 0.467 347 E N 2.224 122.419 120.200 -0.008 0.000 2.216 347 E HA -0.048 4.303 4.350 0.002 0.000 0.192 347 E C -0.309 176.283 176.600 -0.013 0.000 0.988 347 E CA 0.319 56.729 56.400 0.016 0.000 0.834 347 E CB 0.115 29.811 29.700 -0.008 0.000 0.772 347 E HN 0.511 nan 8.360 nan 0.000 0.479 348 D N -1.218 119.166 120.400 -0.027 0.000 2.383 348 D HA 0.321 4.962 4.640 0.002 0.000 0.252 348 D C 0.610 176.871 176.300 -0.066 0.000 1.166 348 D CA 1.307 55.280 54.000 -0.045 0.000 0.879 348 D CB 0.588 41.371 40.800 -0.028 0.000 1.164 348 D HN 0.272 nan 8.370 nan 0.000 0.462 349 G N 2.099 110.811 108.800 -0.147 0.000 2.148 349 G HA2 -0.254 3.707 3.960 0.002 0.000 0.254 349 G HA3 -0.254 3.707 3.960 0.002 0.000 0.254 349 G C 0.403 175.045 174.900 -0.430 0.000 0.981 349 G CA 0.224 45.187 45.100 -0.227 0.000 0.670 349 G HN 0.530 nan 8.290 nan 0.000 0.528 350 S N -0.798 114.664 115.700 -0.397 0.000 2.654 350 S HA 0.786 5.257 4.470 0.002 0.000 0.283 350 S C -0.747 173.470 174.600 -0.639 0.000 1.180 350 S CA -0.317 57.681 58.200 -0.336 0.000 1.021 350 S CB 0.858 64.059 63.200 0.001 0.000 1.018 350 S HN 0.344 nan 8.310 nan 0.000 0.532 351 Y N 1.366 121.652 120.300 -0.024 0.000 2.331 351 Y HA 0.374 4.925 4.550 0.002 0.000 0.326 351 Y C 0.067 175.900 175.900 -0.111 0.000 1.020 351 Y CA -0.763 57.337 58.100 -0.001 0.000 1.136 351 Y CB 1.076 39.556 38.460 0.035 0.000 1.157 351 Y HN 0.595 nan 8.280 nan 0.000 0.444 352 H N 1.789 121.015 119.070 0.260 0.000 2.539 352 H HA 0.384 4.941 4.556 0.002 0.000 0.332 352 H C 0.822 176.257 175.328 0.178 0.000 1.031 352 H CA -0.275 55.902 56.048 0.215 0.000 1.206 352 H CB 1.937 31.769 29.762 0.115 0.000 1.446 352 H HN 0.985 nan 8.280 nan 0.000 0.496 353 G N 3.480 112.435 108.800 0.259 0.000 2.225 353 G HA2 -0.268 3.693 3.960 0.002 0.000 0.267 353 G HA3 -0.268 3.693 3.960 0.002 0.000 0.267 353 G C 0.021 175.014 174.900 0.155 0.000 1.024 353 G CA 0.989 46.199 45.100 0.183 0.000 0.784 353 G HN 0.780 nan 8.290 nan 0.000 0.507 354 Q N -2.792 117.106 119.800 0.163 0.000 2.841 354 Q HA 0.773 5.115 4.340 0.002 0.000 0.309 354 Q C -0.290 175.770 176.000 0.100 0.000 0.868 354 Q CA -0.648 55.233 55.803 0.131 0.000 0.760 354 Q CB 0.224 29.044 28.738 0.136 0.000 1.454 354 Q HN 1.377 nan 8.270 nan 0.000 0.449 355 A N 0.899 123.747 122.820 0.047 0.000 2.242 355 A HA 0.756 5.077 4.320 0.002 0.000 0.304 355 A C 0.175 177.564 177.584 -0.324 0.000 1.100 355 A CA 0.010 52.010 52.037 -0.061 0.000 0.860 355 A CB 0.603 19.617 19.000 0.023 0.000 1.168 355 A HN 0.842 nan 8.150 nan 0.000 0.503 356 S N -0.114 115.222 115.700 -0.606 0.000 2.606 356 S HA 0.329 4.800 4.470 0.002 0.000 0.257 356 S C -0.014 174.375 174.600 -0.352 0.000 1.327 356 S CA 0.235 57.828 58.200 -1.010 0.000 0.984 356 S CB 0.232 63.023 63.200 -0.681 0.000 0.941 356 S HN 0.777 nan 8.310 nan 0.000 0.576 357 K N -0.386 119.856 120.400 -0.263 0.000 3.209 357 K HA -0.187 4.134 4.320 0.002 0.000 0.289 357 K C 0.941 177.292 176.600 -0.416 0.000 1.191 357 K CA 1.072 57.260 56.287 -0.166 0.000 0.851 357 K CB -2.545 29.948 32.500 -0.012 0.000 1.242 357 K HN 1.953 nan 8.250 nan 0.000 0.480 358 G N -0.667 107.958 108.800 -0.291 0.000 2.143 358 G HA2 -0.310 3.651 3.960 0.002 0.000 0.249 358 G HA3 -0.310 3.651 3.960 0.002 0.000 0.249 358 G C -0.024 174.646 174.900 -0.383 0.000 0.981 358 G CA 0.322 45.232 45.100 -0.316 0.000 0.665 358 G HN 0.209 nan 8.290 nan 0.000 0.528 359 F N 0.395 120.338 119.950 -0.011 0.000 2.432 359 F HA 0.774 5.302 4.527 0.002 0.000 0.329 359 F C 0.754 176.557 175.800 0.005 0.000 1.076 359 F CA -0.767 57.231 58.000 -0.003 0.000 1.018 359 F CB 1.451 40.444 39.000 -0.013 0.000 1.201 359 F HN -0.106 nan 8.300 nan 0.000 0.489 360 K N 1.123 121.676 120.400 0.254 0.000 2.395 360 K HA 0.540 4.861 4.320 0.002 0.000 0.247 360 K C -0.991 175.685 176.600 0.126 0.000 0.973 360 K CA -0.989 55.389 56.287 0.152 0.000 0.828 360 K CB 2.132 34.706 32.500 0.123 0.000 1.272 360 K HN 0.469 nan 8.250 nan 0.000 0.439 361 L N 2.061 123.340 121.223 0.093 0.000 2.540 361 L HA 0.016 4.357 4.340 0.002 0.000 0.276 361 L C 1.172 178.077 176.870 0.058 0.000 1.212 361 L CA 0.002 54.885 54.840 0.071 0.000 0.893 361 L CB 0.061 42.161 42.059 0.068 0.000 1.138 361 L HN 0.792 nan 8.230 nan 0.000 0.491 362 G N 0.000 108.823 108.800 0.039 0.000 5.446 362 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 362 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 362 G CA 0.000 45.117 45.100 0.028 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925