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 3fy4_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSGSLIWFRK GLRVHDNPAL EYASKGSEFM YPVFVIDPHY MESDPSAFSP DATA SEQUENCE GSSRAGVNRI RFLLESLKDL DSSLKKLGSR LLVFKGEPGE VLVRCLQEWK DATA SEQUENCE VKRLCFEYDT DPYYQALDVK VKDYASSTGV EVFSPVSHTL FNPAHIIEKN DATA SEQUENCE GGKPPLSYQS FLKVAGEPSC AKSELVMSYS SLPPIGDIGN LGISEVPSLE DATA SEQUENCE ELGYKDDEQA DWTPFRGGES EALKRLTKSI SDKAWVANFE KPKGDPSAFL DATA SEQUENCE KPATTVMSPY LKFGCLSSRY FYQCLQNIYK DVKKHTSPPV SLLGQLLWRE DATA SEQUENCE FFYTTAFGTP NFDKMKGNRI CKQIPWNEDH AMLAAWRDGK TGYPWIDAIM DATA SEQUENCE VQLLKWGWMH HLARHCVACF LTRGDLFIHW EQGRDVFERL LIDSDWAINN DATA SEQUENCE GNWMWLSCSS FFYQFNRIYS PISFGKKYDP DGKYIRHFLP VLKDMPKQYI DATA SEQUENCE YEPWTAPLSV QTKANCIVGK DYPKPMVLHD SASKECKRKM GEAYALNKKM DATA SEQUENCE DGKVDEENLR DLRRKLQKDE HE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 4 G C 0.000 175.139 174.900 0.398 0.000 0.946 4 G CA 0.000 45.199 45.100 0.165 0.000 0.502 5 S N -0.735 115.135 115.700 0.283 0.000 2.515 5 S HA 0.523 4.991 4.470 -0.004 0.000 0.285 5 S C 0.788 175.506 174.600 0.195 0.000 1.265 5 S CA 0.677 58.999 58.200 0.203 0.000 1.079 5 S CB -0.283 62.973 63.200 0.093 0.000 0.877 5 S HN 1.522 nan 8.310 nan 0.000 0.493 6 G N 2.791 111.515 108.800 -0.128 0.000 2.568 6 G HA2 0.670 4.627 3.960 -0.004 0.000 0.313 6 G HA3 0.670 4.627 3.960 -0.004 0.000 0.313 6 G C -0.790 173.910 174.900 -0.333 0.000 1.227 6 G CA -0.559 44.085 45.100 -0.759 0.000 0.979 6 G HN 0.992 nan 8.290 nan 0.000 0.486 7 S N -1.149 114.370 115.700 -0.301 0.000 2.599 7 S HA 0.785 5.252 4.470 -0.004 0.000 0.294 7 S C -1.052 173.566 174.600 0.029 0.000 1.094 7 S CA -0.809 57.325 58.200 -0.110 0.000 0.931 7 S CB 1.995 65.118 63.200 -0.129 0.000 1.093 7 S HN 0.835 nan 8.310 nan 0.000 0.488 8 L N 1.983 123.264 121.223 0.097 0.000 2.439 8 L HA 0.658 4.995 4.340 -0.004 0.000 0.270 8 L C -1.753 175.235 176.870 0.197 0.000 0.972 8 L CA -1.014 53.947 54.840 0.200 0.000 0.836 8 L CB 1.589 43.786 42.059 0.230 0.000 1.255 8 L HN 0.854 nan 8.230 nan 0.000 0.404 9 I N 5.201 125.878 120.570 0.179 0.000 2.306 9 I HA 0.319 4.486 4.170 -0.004 0.000 0.288 9 I C -1.160 175.055 176.117 0.163 0.000 1.036 9 I CA -0.230 61.123 61.300 0.087 0.000 1.221 9 I CB 0.803 38.759 38.000 -0.074 0.000 1.385 9 I HN 0.610 nan 8.210 nan 0.000 0.472 10 W N 9.060 130.376 121.300 0.026 0.000 2.358 10 W HA 0.402 5.060 4.660 -0.003 0.000 0.307 10 W C -1.493 175.020 176.519 -0.010 0.000 1.203 10 W CA -1.270 56.119 57.345 0.074 0.000 1.279 10 W CB 0.301 29.802 29.460 0.068 0.000 1.264 10 W HN 0.340 nan 8.180 nan 0.000 0.474 11 F N 6.995 127.162 119.950 0.360 0.000 2.408 11 F HA 0.350 4.875 4.527 -0.004 0.000 0.344 11 F C 0.984 176.786 175.800 0.003 0.000 1.112 11 F CA -0.331 57.787 58.000 0.196 0.000 1.096 11 F CB 1.323 40.565 39.000 0.405 0.000 1.129 11 F HN 0.321 nan 8.300 nan 0.000 0.486 12 R N 1.352 121.883 120.500 0.051 0.000 3.609 12 R HA 0.253 4.591 4.340 -0.004 0.000 0.149 12 R C 1.051 177.424 176.300 0.122 0.000 0.948 12 R CA -0.063 55.978 56.100 -0.097 0.000 1.014 12 R CB 0.067 29.929 30.300 -0.730 0.000 1.404 12 R HN 0.354 nan 8.270 nan 0.000 0.493 13 K N -0.030 120.323 120.400 -0.079 0.000 2.399 13 K HA 0.263 4.581 4.320 -0.004 0.000 0.196 13 K C 0.716 177.429 176.600 0.189 0.000 1.103 13 K CA 0.569 56.871 56.287 0.026 0.000 0.986 13 K CB 1.191 33.519 32.500 -0.286 0.000 0.952 13 K HN 0.210 nan 8.250 nan 0.000 0.541 14 G N 2.208 111.122 108.800 0.190 0.000 3.455 14 G HA2 0.110 4.068 3.960 -0.004 0.000 0.250 14 G HA3 0.110 4.068 3.960 -0.004 0.000 0.250 14 G C 0.193 175.313 174.900 0.367 0.000 1.071 14 G CA -0.310 44.938 45.100 0.246 0.000 1.812 14 G HN 0.111 nan 8.290 nan 0.000 0.643 15 L N 1.677 123.083 121.223 0.305 0.000 2.752 15 L HA 0.189 4.526 4.340 -0.004 0.000 0.251 15 L C 1.093 178.009 176.870 0.077 0.000 1.436 15 L CA 0.211 55.136 54.840 0.143 0.000 1.181 15 L CB -1.011 41.098 42.059 0.083 0.000 1.414 15 L HN 0.581 nan 8.230 nan 0.000 0.448 16 R N -1.392 119.186 120.500 0.130 0.000 2.712 16 R HA 0.433 4.771 4.340 -0.004 0.000 0.272 16 R C -0.593 175.797 176.300 0.150 0.000 1.032 16 R CA -1.039 55.106 56.100 0.074 0.000 0.874 16 R CB 1.288 31.542 30.300 -0.078 0.000 1.256 16 R HN -0.184 nan 8.270 nan 0.000 0.468 17 V N 0.334 120.342 119.914 0.156 0.000 2.795 17 V HA -0.002 4.115 4.120 -0.004 0.000 0.243 17 V C 1.007 177.273 176.094 0.286 0.000 1.069 17 V CA 1.072 63.523 62.300 0.251 0.000 1.089 17 V CB -0.700 31.274 31.823 0.251 0.000 0.756 17 V HN 0.816 nan 8.190 nan 0.000 0.471 18 H N 0.322 119.476 119.070 0.139 0.000 2.757 18 H HA 0.084 4.638 4.556 -0.004 0.000 0.370 18 H C 0.257 175.629 175.328 0.074 0.000 1.172 18 H CA 0.293 56.368 56.048 0.045 0.000 1.426 18 H CB 0.225 29.928 29.762 -0.098 0.000 1.438 18 H HN 0.233 nan 8.280 nan 0.000 0.612 19 D N 0.659 121.119 120.400 0.101 0.000 2.779 19 D HA -0.242 4.395 4.640 -0.004 0.000 0.223 19 D C -0.696 175.630 176.300 0.045 0.000 1.227 19 D CA 0.633 54.672 54.000 0.065 0.000 0.653 19 D CB -1.309 39.553 40.800 0.104 0.000 0.973 19 D HN 0.670 nan 8.370 nan 0.000 0.402 20 N N 0.944 119.716 118.700 0.121 0.000 2.904 20 N HA 0.269 5.006 4.740 -0.004 0.000 0.257 20 N C -2.027 173.574 175.510 0.152 0.000 1.363 20 N CA -1.914 51.209 53.050 0.121 0.000 0.856 20 N CB 1.181 39.769 38.487 0.168 0.000 1.166 20 N HN 0.049 nan 8.380 nan 0.000 0.499 21 P HA -0.135 nan 4.420 nan 0.000 0.217 21 P C 0.918 178.381 177.300 0.271 0.000 1.148 21 P CA 1.173 64.376 63.100 0.173 0.000 0.834 21 P CB 0.433 32.177 31.700 0.073 0.000 0.783 22 A N -0.906 121.965 122.820 0.084 0.000 1.872 22 A HA -0.125 4.192 4.320 -0.004 0.000 0.214 22 A C 2.098 179.779 177.584 0.160 0.000 1.187 22 A CA 1.249 53.342 52.037 0.093 0.000 0.614 22 A CB -1.551 17.380 19.000 -0.115 0.000 0.826 22 A HN 0.175 nan 8.150 nan 0.000 0.442 23 L N 0.222 121.486 121.223 0.067 0.000 2.093 23 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 23 L C 2.212 179.111 176.870 0.048 0.000 1.085 23 L CA 2.610 57.459 54.840 0.015 0.000 0.755 23 L CB -0.610 41.454 42.059 0.010 0.000 0.904 23 L HN 0.606 nan 8.230 nan 0.000 0.435 24 E N -1.231 119.088 120.200 0.200 0.000 2.038 24 E HA -0.337 4.010 4.350 -0.004 0.000 0.195 24 E C 2.278 179.029 176.600 0.252 0.000 1.000 24 E CA 1.923 58.496 56.400 0.289 0.000 0.803 24 E CB -0.555 29.368 29.700 0.371 0.000 0.750 24 E HN 0.683 nan 8.360 nan 0.000 0.448 25 Y N 0.162 120.540 120.300 0.130 0.000 2.207 25 Y HA -0.250 4.297 4.550 -0.005 0.000 0.287 25 Y C 2.153 178.073 175.900 0.033 0.000 1.156 25 Y CA 1.067 59.194 58.100 0.045 0.000 1.182 25 Y CB -0.061 38.412 38.460 0.021 0.000 0.979 25 Y HN 0.202 nan 8.280 nan 0.000 0.521 26 A N -1.301 121.561 122.820 0.070 0.000 2.067 26 A HA -0.130 4.187 4.320 -0.004 0.000 0.219 26 A C 2.226 179.762 177.584 -0.080 0.000 1.158 26 A CA 1.720 53.723 52.037 -0.057 0.000 0.661 26 A CB -0.629 18.371 19.000 0.000 0.000 0.801 26 A HN 0.447 nan 8.150 nan 0.000 0.452 27 S N -0.589 115.082 115.700 -0.049 0.000 2.458 27 S HA 0.074 4.542 4.470 -0.004 0.000 0.223 27 S C 0.809 175.397 174.600 -0.021 0.000 1.019 27 S CA 0.234 58.401 58.200 -0.054 0.000 0.937 27 S CB 0.062 63.210 63.200 -0.086 0.000 0.788 27 S HN 0.555 nan 8.310 nan 0.000 0.511 28 K N 0.890 121.286 120.400 -0.006 0.000 2.218 28 K HA 0.412 4.729 4.320 -0.004 0.000 0.276 28 K C 0.799 177.368 176.600 -0.052 0.000 1.022 28 K CA 0.279 56.569 56.287 0.005 0.000 0.946 28 K CB 0.736 33.276 32.500 0.067 0.000 1.000 28 K HN 0.209 nan 8.250 nan 0.000 0.468 29 G N 1.482 110.271 108.800 -0.019 0.000 2.305 29 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.287 29 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.287 29 G C -0.525 174.359 174.900 -0.027 0.000 1.036 29 G CA 0.319 45.405 45.100 -0.024 0.000 0.887 29 G HN 0.424 nan 8.290 nan 0.000 0.505 30 S N -0.869 114.827 115.700 -0.006 0.000 2.677 30 S HA 0.429 4.897 4.470 -0.004 0.000 0.283 30 S C 0.819 175.481 174.600 0.103 0.000 1.159 30 S CA -0.154 58.061 58.200 0.026 0.000 1.001 30 S CB 1.644 64.806 63.200 -0.063 0.000 1.032 30 S HN 0.552 nan 8.310 nan 0.000 0.487 31 E N 1.995 122.334 120.200 0.232 0.000 2.347 31 E HA 0.025 4.373 4.350 -0.004 0.000 0.196 31 E C 0.080 176.861 176.600 0.302 0.000 1.008 31 E CA 0.584 57.107 56.400 0.206 0.000 0.852 31 E CB -0.159 29.609 29.700 0.113 0.000 0.783 31 E HN 0.682 nan 8.360 nan 0.000 0.505 32 F N -1.132 118.767 119.950 -0.086 0.000 2.628 32 F HA 0.589 5.114 4.527 -0.004 0.000 0.309 32 F C -1.007 174.675 175.800 -0.197 0.000 1.108 32 F CA -1.776 56.121 58.000 -0.171 0.000 0.971 32 F CB 1.552 40.424 39.000 -0.213 0.000 1.279 32 F HN -0.206 nan 8.300 nan 0.000 0.441 33 M N 3.649 123.081 119.600 -0.279 0.000 2.393 33 M HA 0.520 4.997 4.480 -0.004 0.000 0.299 33 M C -2.266 173.775 176.300 -0.432 0.000 1.103 33 M CA -0.676 54.441 55.300 -0.304 0.000 0.910 33 M CB 2.318 34.833 32.600 -0.141 0.000 1.659 33 M HN 0.781 nan 8.290 nan 0.000 0.445 34 Y N 4.610 124.805 120.300 -0.175 0.000 2.417 34 Y HA 0.467 5.016 4.550 -0.002 0.000 0.336 34 Y C -2.359 173.578 175.900 0.062 0.000 0.961 34 Y CA -2.101 55.905 58.100 -0.157 0.000 1.215 34 Y CB 0.673 38.922 38.460 -0.352 0.000 1.120 34 Y HN 0.423 nan 8.280 nan 0.000 0.499 35 P HA 0.253 nan 4.420 nan 0.000 0.292 35 P C -0.903 176.675 177.300 0.463 0.000 1.326 35 P CA -0.172 63.153 63.100 0.374 0.000 0.787 35 P CB 1.305 33.201 31.700 0.328 0.000 0.903 36 V N 4.700 124.972 119.914 0.596 0.000 2.823 36 V HA 0.618 4.735 4.120 -0.004 0.000 0.312 36 V C -0.749 175.800 176.094 0.759 0.000 1.072 36 V CA -0.646 62.039 62.300 0.642 0.000 0.937 36 V CB 2.045 34.238 31.823 0.617 0.000 1.013 36 V HN 0.396 nan 8.190 nan 0.000 0.430 37 F N 2.800 123.056 119.950 0.510 0.000 2.588 37 F HA 0.734 5.259 4.527 -0.002 0.000 0.314 37 F C -1.064 174.992 175.800 0.427 0.000 1.134 37 F CA -0.521 57.766 58.000 0.478 0.000 0.961 37 F CB 1.846 41.029 39.000 0.306 0.000 1.239 37 F HN 0.272 nan 8.300 nan 0.000 0.448 38 V N 6.748 126.550 119.914 -0.186 0.000 2.398 38 V HA 0.381 4.498 4.120 -0.004 0.000 0.286 38 V C -0.132 176.017 176.094 0.091 0.000 1.026 38 V CA -0.783 61.569 62.300 0.087 0.000 0.868 38 V CB 1.499 33.382 31.823 0.101 0.000 0.982 38 V HN 0.470 nan 8.190 nan 0.000 0.443 39 I N 3.888 124.653 120.570 0.325 0.000 2.322 39 I HA 0.212 4.380 4.170 -0.004 0.000 0.292 39 I C 0.291 176.566 176.117 0.264 0.000 1.060 39 I CA 0.035 61.551 61.300 0.360 0.000 1.309 39 I CB 0.848 39.034 38.000 0.311 0.000 1.415 39 I HN 0.610 nan 8.210 nan 0.000 0.492 40 D N 9.956 130.524 120.400 0.282 0.000 2.365 40 D HA 0.190 4.828 4.640 -0.004 0.000 0.237 40 D C -1.584 174.886 176.300 0.284 0.000 1.190 40 D CA -2.036 52.144 54.000 0.300 0.000 0.867 40 D CB 1.737 42.788 40.800 0.419 0.000 1.050 40 D HN 0.186 nan 8.370 nan 0.000 0.491 41 P HA -0.229 nan 4.420 nan 0.000 0.217 41 P C 1.135 178.510 177.300 0.125 0.000 1.158 41 P CA 1.396 64.582 63.100 0.143 0.000 0.887 41 P CB 0.045 31.808 31.700 0.106 0.000 0.792 42 H N -2.054 117.037 119.070 0.036 0.000 2.426 42 H HA -0.173 4.381 4.556 -0.003 0.000 0.298 42 H C 1.379 176.560 175.328 -0.246 0.000 1.107 42 H CA 1.741 57.714 56.048 -0.125 0.000 1.298 42 H CB -0.663 28.973 29.762 -0.210 0.000 1.377 42 H HN 0.222 nan 8.280 nan 0.000 0.519 43 Y N -1.953 118.299 120.300 -0.081 0.000 2.503 43 Y HA 0.071 4.618 4.550 -0.005 0.000 0.277 43 Y C 2.050 177.949 175.900 -0.001 0.000 1.102 43 Y CA 0.186 58.215 58.100 -0.118 0.000 1.261 43 Y CB 0.373 38.797 38.460 -0.059 0.000 1.096 43 Y HN 0.207 nan 8.280 nan 0.000 0.546 44 M N -0.453 119.268 119.600 0.202 0.000 2.545 44 M HA 0.098 4.575 4.480 -0.004 0.000 0.264 44 M C 0.224 176.641 176.300 0.196 0.000 1.155 44 M CA 0.637 56.063 55.300 0.211 0.000 1.162 44 M CB -0.441 32.297 32.600 0.231 0.000 1.330 44 M HN 0.048 nan 8.290 nan 0.000 0.479 45 E N 1.256 121.508 120.200 0.087 0.000 2.366 45 E HA 0.103 4.451 4.350 -0.004 0.000 0.266 45 E C 0.007 176.546 176.600 -0.102 0.000 1.051 45 E CA -0.172 56.207 56.400 -0.035 0.000 0.884 45 E CB 1.034 30.701 29.700 -0.054 0.000 1.006 45 E HN 0.044 nan 8.360 nan 0.000 0.417 46 S N 1.990 117.417 115.700 -0.455 0.000 2.558 46 S HA -0.117 4.350 4.470 -0.004 0.000 0.293 46 S C -0.412 174.105 174.600 -0.138 0.000 1.292 46 S CA 0.030 57.979 58.200 -0.417 0.000 1.063 46 S CB 0.317 63.049 63.200 -0.780 0.000 0.831 46 S HN 0.470 nan 8.310 nan 0.000 0.499 47 D N 4.674 125.058 120.400 -0.027 0.000 2.420 47 D HA 0.434 5.072 4.640 -0.004 0.000 0.255 47 D C -1.933 174.342 176.300 -0.041 0.000 1.185 47 D CA -2.212 51.759 54.000 -0.049 0.000 0.904 47 D CB 1.642 42.407 40.800 -0.058 0.000 1.102 47 D HN 0.215 nan 8.370 nan 0.000 0.534 48 P HA -0.085 nan 4.420 nan 0.000 0.220 48 P C 1.010 178.264 177.300 -0.077 0.000 1.144 48 P CA 0.784 63.858 63.100 -0.045 0.000 0.800 48 P CB 0.425 32.098 31.700 -0.045 0.000 0.772 49 S N -1.002 114.631 115.700 -0.112 0.000 2.461 49 S HA 0.126 4.593 4.470 -0.004 0.000 0.228 49 S C 1.182 175.599 174.600 -0.304 0.000 1.005 49 S CA 0.295 58.382 58.200 -0.188 0.000 0.942 49 S CB -0.635 62.459 63.200 -0.176 0.000 0.776 49 S HN 0.200 nan 8.310 nan 0.000 0.514 50 A N 0.816 123.512 122.820 -0.208 0.000 2.507 50 A HA 0.303 4.620 4.320 -0.004 0.000 0.235 50 A C 0.468 177.928 177.584 -0.207 0.000 1.070 50 A CA 0.023 51.935 52.037 -0.209 0.000 0.768 50 A CB -0.204 18.762 19.000 -0.056 0.000 1.011 50 A HN 0.304 nan 8.150 nan 0.000 0.502 51 F N 0.633 120.592 119.950 0.016 0.000 2.748 51 F HA 0.119 4.644 4.527 -0.004 0.000 0.299 51 F C 1.386 177.197 175.800 0.017 0.000 1.154 51 F CA 1.206 59.217 58.000 0.017 0.000 1.446 51 F CB -0.238 38.774 39.000 0.021 0.000 1.112 51 F HN 0.581 nan 8.300 nan 0.000 0.584 52 S N -2.421 113.375 115.700 0.160 0.000 2.537 52 S HA 0.524 4.991 4.470 -0.004 0.000 0.271 52 S C -3.105 171.537 174.600 0.069 0.000 1.148 52 S CA -1.745 56.517 58.200 0.103 0.000 0.868 52 S CB 1.501 64.753 63.200 0.087 0.000 1.115 52 S HN -0.298 nan 8.310 nan 0.000 0.461 53 P HA 0.403 nan 4.420 nan 0.000 0.261 53 P C 0.634 177.944 177.300 0.016 0.000 1.158 53 P CA 1.706 64.838 63.100 0.053 0.000 0.758 53 P CB -0.186 31.514 31.700 -0.001 0.000 0.763 54 G N 0.985 109.873 108.800 0.146 0.000 2.325 54 G HA2 0.262 4.220 3.960 -0.004 0.000 0.285 54 G HA3 0.262 4.220 3.960 -0.004 0.000 0.285 54 G C -0.312 174.737 174.900 0.249 0.000 1.303 54 G CA -0.068 45.110 45.100 0.130 0.000 0.970 54 G HN 0.634 nan 8.290 nan 0.000 0.490 55 S N -1.279 114.513 115.700 0.153 0.000 2.566 55 S HA 0.658 5.125 4.470 -0.004 0.000 0.277 55 S C 1.861 176.438 174.600 -0.039 0.000 1.150 55 S CA 1.011 59.235 58.200 0.041 0.000 1.032 55 S CB 1.100 64.294 63.200 -0.009 0.000 1.157 55 S HN 2.152 nan 8.310 nan 0.000 0.507 56 S N -0.245 115.369 115.700 -0.142 0.000 2.528 56 S HA 0.183 4.650 4.470 -0.004 0.000 0.219 56 S C 1.293 175.828 174.600 -0.108 0.000 0.985 56 S CA -0.369 57.753 58.200 -0.131 0.000 0.914 56 S CB -0.283 62.821 63.200 -0.161 0.000 0.776 56 S HN 0.605 nan 8.310 nan 0.000 0.526 57 R N 0.967 121.389 120.500 -0.130 0.000 2.394 57 R HA 0.533 4.871 4.340 -0.004 0.000 0.220 57 R C 0.108 176.446 176.300 0.064 0.000 0.887 57 R CA 0.624 56.707 56.100 -0.029 0.000 1.034 57 R CB 0.280 30.548 30.300 -0.052 0.000 1.179 57 R HN 0.426 nan 8.270 nan 0.000 0.561 58 A N 0.491 123.346 122.820 0.059 0.000 2.398 58 A HA 0.690 5.007 4.320 -0.004 0.000 0.301 58 A C -0.006 177.612 177.584 0.058 0.000 1.041 58 A CA -0.383 51.709 52.037 0.090 0.000 0.711 58 A CB 1.439 20.524 19.000 0.141 0.000 1.240 58 A HN 0.135 nan 8.150 nan 0.000 0.420 59 G N 0.034 108.861 108.800 0.045 0.000 2.594 59 G HA2 0.389 4.347 3.960 -0.004 0.000 0.243 59 G HA3 0.389 4.347 3.960 -0.004 0.000 0.243 59 G C 1.008 175.874 174.900 -0.057 0.000 1.229 59 G CA 0.294 45.397 45.100 0.004 0.000 0.843 59 G HN 1.379 nan 8.290 nan 0.000 0.578 60 V N 1.244 121.064 119.914 -0.156 0.000 2.688 60 V HA -0.180 3.937 4.120 -0.004 0.000 0.256 60 V C 2.397 178.362 176.094 -0.215 0.000 1.084 60 V CA 2.200 64.305 62.300 -0.323 0.000 1.103 60 V CB -0.550 30.996 31.823 -0.461 0.000 0.688 60 V HN 0.675 nan 8.190 nan 0.000 0.480 61 N N 0.522 119.153 118.700 -0.115 0.000 2.058 61 N HA -0.179 4.558 4.740 -0.004 0.000 0.191 61 N C 1.985 177.498 175.510 0.005 0.000 1.037 61 N CA 1.931 54.943 53.050 -0.063 0.000 0.848 61 N CB -0.496 37.992 38.487 0.002 0.000 1.021 61 N HN 0.491 nan 8.380 nan 0.000 0.422 62 R N 0.607 121.136 120.500 0.049 0.000 2.148 62 R HA 0.080 4.418 4.340 -0.004 0.000 0.227 62 R C 2.128 178.514 176.300 0.143 0.000 1.103 62 R CA 0.644 56.829 56.100 0.142 0.000 0.983 62 R CB -0.116 30.300 30.300 0.193 0.000 0.874 62 R HN 0.214 nan 8.270 nan 0.000 0.451 63 I N -0.027 120.572 120.570 0.050 0.000 2.202 63 I HA -0.256 3.912 4.170 -0.004 0.000 0.242 63 I C 2.708 178.791 176.117 -0.057 0.000 1.091 63 I CA 1.121 62.432 61.300 0.017 0.000 1.368 63 I CB -0.336 37.643 38.000 -0.034 0.000 1.058 63 I HN 0.218 nan 8.210 nan 0.000 0.410 64 R N 0.605 121.033 120.500 -0.120 0.000 2.105 64 R HA -0.230 4.108 4.340 -0.004 0.000 0.239 64 R C 2.419 178.638 176.300 -0.134 0.000 1.135 64 R CA 1.679 57.671 56.100 -0.182 0.000 0.967 64 R CB -0.364 29.748 30.300 -0.314 0.000 0.861 64 R HN 0.223 nan 8.270 nan 0.000 0.442 65 F N 1.052 120.869 119.950 -0.221 0.000 2.102 65 F HA -0.256 4.269 4.527 -0.004 0.000 0.298 65 F C 2.017 177.553 175.800 -0.439 0.000 1.105 65 F CA 1.457 59.298 58.000 -0.265 0.000 1.239 65 F CB -0.384 38.482 39.000 -0.223 0.000 0.991 65 F HN 0.084 nan 8.300 nan 0.000 0.474 66 L N 0.502 121.518 121.223 -0.347 0.000 2.017 66 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 66 L C 2.103 178.733 176.870 -0.399 0.000 1.073 66 L CA 1.815 56.324 54.840 -0.551 0.000 0.745 66 L CB -1.149 40.738 42.059 -0.287 0.000 0.894 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 L N -0.646 120.421 121.223 -0.260 0.000 2.042 67 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 67 L C 2.550 179.271 176.870 -0.248 0.000 1.076 67 L CA 1.711 56.421 54.840 -0.216 0.000 0.749 67 L CB -0.648 41.330 42.059 -0.135 0.000 0.893 67 L HN 0.383 nan 8.230 nan 0.000 0.432 68 E N -0.306 119.725 120.200 -0.281 0.000 2.051 68 E HA -0.173 4.174 4.350 -0.004 0.000 0.192 68 E C 2.322 178.729 176.600 -0.321 0.000 0.991 68 E CA 1.487 57.722 56.400 -0.274 0.000 0.799 68 E CB -0.044 29.475 29.700 -0.302 0.000 0.748 68 E HN 0.349 nan 8.360 nan 0.000 0.449 69 S N 0.903 116.333 115.700 -0.449 0.000 2.370 69 S HA -0.169 4.299 4.470 -0.004 0.000 0.226 69 S C 1.873 176.280 174.600 -0.321 0.000 1.033 69 S CA 0.827 58.794 58.200 -0.388 0.000 1.011 69 S CB -0.182 62.752 63.200 -0.443 0.000 0.852 69 S HN 0.078 nan 8.310 nan 0.000 0.457 70 L N 1.712 122.714 121.223 -0.369 0.000 2.017 70 L HA -0.060 4.278 4.340 -0.004 0.000 0.208 70 L C 2.205 178.923 176.870 -0.255 0.000 1.073 70 L CA 1.697 56.312 54.840 -0.374 0.000 0.745 70 L CB -0.694 41.102 42.059 -0.439 0.000 0.894 70 L HN 0.229 nan 8.230 nan 0.000 0.432 71 K N -0.762 119.515 120.400 -0.204 0.000 2.026 71 K HA -0.228 4.090 4.320 -0.004 0.000 0.208 71 K C 1.838 178.359 176.600 -0.130 0.000 1.048 71 K CA 1.670 57.872 56.287 -0.142 0.000 0.929 71 K CB -0.390 32.043 32.500 -0.113 0.000 0.713 71 K HN 0.270 nan 8.250 nan 0.000 0.439 72 D N 1.116 121.431 120.400 -0.142 0.000 2.106 72 D HA -0.202 4.436 4.640 -0.004 0.000 0.191 72 D C 1.860 178.092 176.300 -0.112 0.000 0.997 72 D CA 0.934 54.867 54.000 -0.111 0.000 0.834 72 D CB -0.047 40.686 40.800 -0.110 0.000 0.956 72 D HN 0.023 nan 8.370 nan 0.000 0.448 73 L N 0.870 121.995 121.223 -0.162 0.000 2.012 73 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 73 L C 1.848 178.618 176.870 -0.168 0.000 1.073 73 L CA 2.318 57.039 54.840 -0.198 0.000 0.748 73 L CB -1.036 40.812 42.059 -0.350 0.000 0.891 73 L HN 0.206 nan 8.230 nan 0.000 0.431 74 D N -1.382 118.923 120.400 -0.158 0.000 2.097 74 D HA -0.240 4.397 4.640 -0.004 0.000 0.195 74 D C 2.114 178.372 176.300 -0.069 0.000 0.989 74 D CA 1.591 55.528 54.000 -0.104 0.000 0.827 74 D CB 0.025 40.769 40.800 -0.093 0.000 0.966 74 D HN 0.498 nan 8.370 nan 0.000 0.456 75 S N -0.186 115.473 115.700 -0.068 0.000 2.359 75 S HA -0.166 4.302 4.470 -0.004 0.000 0.223 75 S C 2.199 176.779 174.600 -0.033 0.000 1.039 75 S CA 2.214 60.386 58.200 -0.047 0.000 1.042 75 S CB -0.405 62.766 63.200 -0.049 0.000 0.915 75 S HN 0.311 nan 8.310 nan 0.000 0.439 76 S N 1.318 116.997 115.700 -0.034 0.000 2.419 76 S HA 0.055 4.522 4.470 -0.004 0.000 0.233 76 S C 1.736 176.338 174.600 0.003 0.000 1.016 76 S CA 1.228 59.424 58.200 -0.007 0.000 0.974 76 S CB -0.384 62.818 63.200 0.003 0.000 0.786 76 S HN 0.473 nan 8.310 nan 0.000 0.492 77 L N 0.666 121.880 121.223 -0.015 0.000 2.127 77 L HA 0.081 4.418 4.340 -0.004 0.000 0.203 77 L C 2.239 179.104 176.870 -0.008 0.000 1.080 77 L CA 0.896 55.733 54.840 -0.004 0.000 0.768 77 L CB -0.323 41.732 42.059 -0.006 0.000 0.924 77 L HN 0.165 nan 8.230 nan 0.000 0.444 78 K N 0.146 120.536 120.400 -0.017 0.000 2.442 78 K HA -0.197 4.120 4.320 -0.004 0.000 0.198 78 K C 1.937 178.531 176.600 -0.010 0.000 1.044 78 K CA 0.931 57.208 56.287 -0.016 0.000 0.948 78 K CB 0.100 32.587 32.500 -0.021 0.000 0.762 78 K HN 0.077 nan 8.250 nan 0.000 0.472 79 K N 0.801 121.199 120.400 -0.003 0.000 2.044 79 K HA 0.042 4.359 4.320 -0.004 0.000 0.204 79 K C 1.318 177.925 176.600 0.011 0.000 1.049 79 K CA 0.704 56.993 56.287 0.004 0.000 0.945 79 K CB 0.202 32.707 32.500 0.009 0.000 0.724 79 K HN -0.007 nan 8.250 nan 0.000 0.440 80 L N -0.010 121.224 121.223 0.017 0.000 2.675 80 L HA 0.129 4.467 4.340 -0.004 0.000 0.239 80 L C 0.834 177.707 176.870 0.006 0.000 1.151 80 L CA 0.487 55.341 54.840 0.023 0.000 0.905 80 L CB -0.237 41.843 42.059 0.035 0.000 1.057 80 L HN 0.579 nan 8.230 nan 0.000 0.435 81 G N -1.036 107.762 108.800 -0.003 0.000 2.157 81 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.248 81 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.248 81 G C 0.444 175.329 174.900 -0.024 0.000 0.979 81 G CA 0.453 45.545 45.100 -0.013 0.000 0.650 81 G HN 0.391 nan 8.290 nan 0.000 0.529 82 S N -0.906 114.780 115.700 -0.022 0.000 2.505 82 S HA 0.905 5.373 4.470 -0.004 0.000 0.273 82 S C 0.398 174.983 174.600 -0.025 0.000 1.123 82 S CA 0.486 58.668 58.200 -0.031 0.000 1.006 82 S CB 1.329 64.517 63.200 -0.021 0.000 1.243 82 S HN 0.852 nan 8.310 nan 0.000 0.498 83 R N -0.486 120.004 120.500 -0.016 0.000 2.828 83 R HA 0.313 4.651 4.340 -0.004 0.000 0.280 83 R C -2.455 173.852 176.300 0.012 0.000 1.020 83 R CA -0.567 55.525 56.100 -0.014 0.000 0.855 83 R CB 0.519 30.805 30.300 -0.024 0.000 1.278 83 R HN 0.527 nan 8.270 nan 0.000 0.495 84 L N 3.269 124.493 121.223 0.001 0.000 2.296 84 L HA 0.524 4.861 4.340 -0.004 0.000 0.286 84 L C -1.223 175.660 176.870 0.022 0.000 1.023 84 L CA -0.294 54.566 54.840 0.033 0.000 0.812 84 L CB 1.319 43.359 42.059 -0.031 0.000 1.223 84 L HN 0.504 nan 8.230 nan 0.000 0.421 85 L N 6.357 127.619 121.223 0.065 0.000 2.262 85 L HA 0.520 4.857 4.340 -0.004 0.000 0.288 85 L C -0.762 175.991 176.870 -0.194 0.000 1.035 85 L CA -0.765 54.019 54.840 -0.094 0.000 0.820 85 L CB 1.465 43.518 42.059 -0.009 0.000 1.204 85 L HN 0.324 nan 8.230 nan 0.000 0.424 86 V N 3.835 123.591 119.914 -0.264 0.000 2.370 86 V HA 0.451 4.569 4.120 -0.004 0.000 0.283 86 V C -0.183 175.760 176.094 -0.253 0.000 1.023 86 V CA -0.367 61.879 62.300 -0.090 0.000 0.857 86 V CB 1.072 32.934 31.823 0.065 0.000 0.985 86 V HN 0.374 nan 8.190 nan 0.000 0.443 87 F N 2.707 122.777 119.950 0.200 0.000 2.541 87 F HA 0.660 5.186 4.527 -0.001 0.000 0.331 87 F C 0.408 176.285 175.800 0.128 0.000 1.057 87 F CA -0.978 57.099 58.000 0.128 0.000 0.975 87 F CB 1.706 40.748 39.000 0.071 0.000 1.246 87 F HN 0.243 nan 8.300 nan 0.000 0.484 88 K N 1.139 121.712 120.400 0.288 0.000 2.323 88 K HA 0.779 5.096 4.320 -0.004 0.000 0.259 88 K C -0.268 176.419 176.600 0.145 0.000 0.947 88 K CA -0.782 55.624 56.287 0.199 0.000 0.819 88 K CB 1.979 34.570 32.500 0.152 0.000 1.109 88 K HN 0.910 nan 8.250 nan 0.000 0.429 89 G N 1.486 110.363 108.800 0.128 0.000 2.362 89 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.288 89 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.288 89 G C -1.720 173.225 174.900 0.075 0.000 1.305 89 G CA -1.007 44.138 45.100 0.076 0.000 0.910 89 G HN 0.558 nan 8.290 nan 0.000 0.518 90 E N 0.815 121.034 120.200 0.032 0.000 2.265 90 E HA 0.474 4.822 4.350 -0.004 0.000 0.272 90 E C -1.330 175.249 176.600 -0.035 0.000 1.067 90 E CA -0.976 55.441 56.400 0.027 0.000 0.900 90 E CB 1.259 30.952 29.700 -0.012 0.000 1.017 90 E HN 0.089 nan 8.360 nan 0.000 0.431 91 P HA -0.226 nan 4.420 nan 0.000 0.217 91 P C 1.162 178.320 177.300 -0.236 0.000 1.158 91 P CA 2.252 65.319 63.100 -0.055 0.000 0.887 91 P CB 0.034 31.807 31.700 0.121 0.000 0.792 92 G N -0.361 108.317 108.800 -0.204 0.000 2.491 92 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.218 92 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.218 92 G C 1.476 176.177 174.900 -0.332 0.000 1.180 92 G CA 1.107 46.043 45.100 -0.274 0.000 0.774 92 G HN 0.286 nan 8.290 nan 0.000 0.562 93 E N -0.280 119.764 120.200 -0.260 0.000 2.023 93 E HA -0.130 4.217 4.350 -0.004 0.000 0.196 93 E C 2.812 179.195 176.600 -0.361 0.000 1.003 93 E CA 1.372 57.605 56.400 -0.277 0.000 0.809 93 E CB -0.304 29.280 29.700 -0.193 0.000 0.755 93 E HN 0.240 nan 8.360 nan 0.000 0.449 94 V N 1.723 121.432 119.914 -0.342 0.000 2.278 94 V HA -0.303 3.815 4.120 -0.004 0.000 0.251 94 V C 2.368 178.093 176.094 -0.615 0.000 1.062 94 V CA 1.453 63.481 62.300 -0.453 0.000 1.038 94 V CB -0.532 31.078 31.823 -0.355 0.000 0.646 94 V HN 0.335 nan 8.190 nan 0.000 0.447 95 L N 0.342 121.188 121.223 -0.629 0.000 2.017 95 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 95 L C 2.771 179.258 176.870 -0.638 0.000 1.073 95 L CA 2.581 56.987 54.840 -0.723 0.000 0.745 95 L CB -1.082 40.409 42.059 -0.946 0.000 0.894 95 L HN 0.523 nan 8.230 nan 0.000 0.432 96 V N -1.589 117.930 119.914 -0.658 0.000 2.515 96 V HA -0.207 3.911 4.120 -0.004 0.000 0.250 96 V C 2.567 178.307 176.094 -0.590 0.000 1.058 96 V CA 1.629 63.453 62.300 -0.794 0.000 1.064 96 V CB -0.793 30.303 31.823 -1.212 0.000 0.675 96 V HN 0.402 nan 8.190 nan 0.000 0.461 97 R N -1.111 119.060 120.500 -0.548 0.000 2.237 97 R HA -0.041 4.297 4.340 -0.004 0.000 0.219 97 R C 1.960 177.866 176.300 -0.657 0.000 1.080 97 R CA 1.679 57.481 56.100 -0.497 0.000 0.995 97 R CB -0.546 29.486 30.300 -0.446 0.000 0.875 97 R HN 0.656 nan 8.270 nan 0.000 0.462 98 C N -0.373 118.451 119.300 -0.794 0.000 2.507 98 C HA 0.155 4.613 4.460 -0.004 0.000 0.280 98 C C 2.316 176.814 174.990 -0.820 0.000 1.345 98 C CA 0.006 58.319 59.018 -1.174 0.000 1.736 98 C CB -0.563 26.535 27.740 -1.070 0.000 2.060 98 C HN 0.490 nan 8.230 nan 0.000 0.498 99 L N 1.218 122.173 121.223 -0.447 0.000 2.027 99 L HA -0.185 4.153 4.340 -0.004 0.000 0.206 99 L C 2.800 179.593 176.870 -0.129 0.000 1.074 99 L CA 1.708 56.442 54.840 -0.177 0.000 0.745 99 L CB -0.821 41.226 42.059 -0.021 0.000 0.898 99 L HN 0.512 nan 8.230 nan 0.000 0.433 100 Q N -0.332 119.375 119.800 -0.154 0.000 2.515 100 Q HA -0.191 4.146 4.340 -0.004 0.000 0.212 100 Q C 1.510 177.419 176.000 -0.152 0.000 0.970 100 Q CA 1.099 56.850 55.803 -0.087 0.000 0.941 100 Q CB 0.006 28.715 28.738 -0.049 0.000 0.998 100 Q HN 0.380 nan 8.270 nan 0.000 0.518 101 E N -0.184 119.831 120.200 -0.308 0.000 2.413 101 E HA 0.089 4.437 4.350 -0.004 0.000 0.203 101 E C -0.655 175.857 176.600 -0.147 0.000 0.957 101 E CA 0.178 56.380 56.400 -0.330 0.000 0.950 101 E CB 0.492 29.818 29.700 -0.624 0.000 0.957 101 E HN 0.314 nan 8.360 nan 0.000 0.497 102 W N 0.831 122.038 121.300 -0.154 0.000 2.706 102 W HA 0.463 5.122 4.660 -0.001 0.000 0.346 102 W C -0.245 176.230 176.519 -0.073 0.000 1.071 102 W CA -1.218 56.022 57.345 -0.176 0.000 1.206 102 W CB 0.785 29.890 29.460 -0.591 0.000 1.413 102 W HN -0.218 nan 8.180 nan 0.000 0.542 103 K N 1.764 122.348 120.400 0.307 0.000 2.449 103 K HA 0.257 4.575 4.320 -0.004 0.000 0.237 103 K C -0.291 176.393 176.600 0.140 0.000 1.265 103 K CA -0.024 56.413 56.287 0.251 0.000 1.193 103 K CB -0.232 32.499 32.500 0.385 0.000 1.515 103 K HN 0.020 nan 8.250 nan 0.000 0.259 104 V N 2.988 122.948 119.914 0.076 0.000 2.394 104 V HA 0.127 4.245 4.120 -0.004 0.000 0.282 104 V C 0.740 176.850 176.094 0.028 0.000 1.031 104 V CA -0.498 61.810 62.300 0.013 0.000 0.881 104 V CB 1.466 33.312 31.823 0.039 0.000 0.982 104 V HN 0.465 nan 8.190 nan 0.000 0.451 105 K N 3.329 123.731 120.400 0.004 0.000 2.370 105 K HA 0.246 4.563 4.320 -0.004 0.000 0.194 105 K C 0.731 177.338 176.600 0.012 0.000 1.070 105 K CA 0.079 56.376 56.287 0.016 0.000 0.998 105 K CB 0.786 33.295 32.500 0.014 0.000 0.911 105 K HN 0.487 nan 8.250 nan 0.000 0.533 106 R N 1.171 121.665 120.500 -0.010 0.000 2.513 106 R HA 0.329 4.667 4.340 -0.004 0.000 0.301 106 R C -1.635 174.700 176.300 0.058 0.000 0.968 106 R CA -0.603 55.495 56.100 -0.003 0.000 0.872 106 R CB 0.938 31.161 30.300 -0.129 0.000 1.177 106 R HN -0.084 nan 8.270 nan 0.000 0.444 107 L N 5.328 126.635 121.223 0.141 0.000 2.325 107 L HA 0.580 4.917 4.340 -0.004 0.000 0.281 107 L C -1.630 175.417 176.870 0.295 0.000 1.004 107 L CA -0.447 54.534 54.840 0.235 0.000 0.823 107 L CB 1.443 43.671 42.059 0.282 0.000 1.236 107 L HN 0.749 nan 8.230 nan 0.000 0.415 108 C N 5.451 124.937 119.300 0.310 0.000 2.498 108 C HA 0.876 5.334 4.460 -0.004 0.000 0.316 108 C C -0.832 174.340 174.990 0.304 0.000 1.209 108 C CA -0.732 58.422 59.018 0.226 0.000 1.518 108 C CB 0.720 28.602 27.740 0.237 0.000 2.147 108 C HN 0.760 nan 8.230 nan 0.000 0.483 109 F N -0.361 119.606 119.950 0.029 0.000 2.650 109 F HA 0.566 5.090 4.527 -0.005 0.000 0.310 109 F C -0.674 175.009 175.800 -0.197 0.000 1.112 109 F CA -1.070 56.865 58.000 -0.107 0.000 0.986 109 F CB 0.705 39.648 39.000 -0.094 0.000 1.285 109 F HN 0.606 nan 8.300 nan 0.000 0.440 110 E N 2.448 122.574 120.200 -0.123 0.000 2.392 110 E HA 0.087 4.434 4.350 -0.004 0.000 0.264 110 E C -0.972 175.558 176.600 -0.117 0.000 1.024 110 E CA -0.433 55.867 56.400 -0.166 0.000 0.903 110 E CB 0.767 30.399 29.700 -0.113 0.000 0.963 110 E HN 0.757 nan 8.360 nan 0.000 0.432 111 Y N 3.033 123.185 120.300 -0.248 0.000 2.385 111 Y HA 0.106 4.653 4.550 -0.005 0.000 0.346 111 Y C -0.222 175.571 175.900 -0.178 0.000 1.270 111 Y CA 0.618 58.603 58.100 -0.192 0.000 1.472 111 Y CB 0.890 39.219 38.460 -0.218 0.000 1.354 111 Y HN 0.664 nan 8.280 nan 0.000 0.611 112 D N 0.450 120.143 120.400 -1.179 0.000 2.706 112 D HA 0.172 4.810 4.640 -0.004 0.000 0.225 112 D C -0.461 175.280 176.300 -0.931 0.000 1.241 112 D CA -0.053 53.422 54.000 -0.874 0.000 0.784 112 D CB 1.497 41.935 40.800 -0.604 0.000 1.521 112 D HN 0.550 nan 8.370 nan 0.000 0.461 113 T N -1.265 113.042 114.554 -0.412 0.000 3.054 113 T HA 0.245 4.593 4.350 -0.004 0.000 0.255 113 T C 0.239 174.950 174.700 0.017 0.000 1.035 113 T CA -0.374 61.649 62.100 -0.128 0.000 0.941 113 T CB -0.070 68.837 68.868 0.065 0.000 1.026 113 T HN 0.172 nan 8.240 nan 0.000 0.533 114 D N 3.311 123.696 120.400 -0.026 0.000 2.449 114 D HA 0.164 4.801 4.640 -0.004 0.000 0.236 114 D C -1.468 174.656 176.300 -0.294 0.000 1.149 114 D CA -1.881 51.984 54.000 -0.224 0.000 0.878 114 D CB 1.183 41.969 40.800 -0.022 0.000 1.198 114 D HN 0.042 nan 8.370 nan 0.000 0.446 115 P HA -0.200 nan 4.420 nan 0.000 0.215 115 P C 1.291 178.487 177.300 -0.173 0.000 1.157 115 P CA 1.119 64.014 63.100 -0.341 0.000 0.874 115 P CB -0.020 31.422 31.700 -0.431 0.000 0.790 116 Y N -0.844 119.251 120.300 -0.343 0.000 2.081 116 Y HA -0.285 4.264 4.550 -0.002 0.000 0.280 116 Y C 2.112 177.768 175.900 -0.406 0.000 1.163 116 Y CA 1.726 59.606 58.100 -0.366 0.000 1.135 116 Y CB -1.195 36.952 38.460 -0.523 0.000 0.970 116 Y HN -0.021 nan 8.280 nan 0.000 0.498 117 Y N -0.095 120.111 120.300 -0.156 0.000 2.395 117 Y HA -0.153 4.394 4.550 -0.004 0.000 0.293 117 Y C 2.613 178.392 175.900 -0.202 0.000 1.123 117 Y CA 1.242 59.183 58.100 -0.265 0.000 1.227 117 Y CB -0.284 38.034 38.460 -0.236 0.000 1.012 117 Y HN 0.203 nan 8.280 nan 0.000 0.552 118 Q N -0.183 119.604 119.800 -0.022 0.000 2.084 118 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 118 Q C 2.577 178.578 176.000 0.002 0.000 0.978 118 Q CA 1.249 57.067 55.803 0.025 0.000 0.844 118 Q CB -0.259 28.515 28.738 0.060 0.000 0.898 118 Q HN 0.538 nan 8.270 nan 0.000 0.426 119 A N 0.828 123.604 122.820 -0.074 0.000 1.877 119 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 119 A C 2.046 179.566 177.584 -0.107 0.000 1.186 119 A CA 1.071 53.055 52.037 -0.088 0.000 0.620 119 A CB -0.689 18.234 19.000 -0.127 0.000 0.822 119 A HN 0.299 nan 8.150 nan 0.000 0.443 120 L N -0.447 120.659 121.223 -0.195 0.000 2.056 120 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 120 L C 1.837 178.709 176.870 0.004 0.000 1.078 120 L CA 1.450 56.205 54.840 -0.141 0.000 0.749 120 L CB -0.535 41.402 42.059 -0.204 0.000 0.901 120 L HN 0.349 nan 8.230 nan 0.000 0.433 121 D N -0.787 119.645 120.400 0.054 0.000 2.264 121 D HA -0.125 4.513 4.640 -0.004 0.000 0.208 121 D C 2.217 178.626 176.300 0.182 0.000 0.966 121 D CA 0.804 54.908 54.000 0.174 0.000 0.864 121 D CB 0.025 40.992 40.800 0.278 0.000 0.933 121 D HN 0.153 nan 8.370 nan 0.000 0.499 122 V N 1.097 121.079 119.914 0.112 0.000 2.283 122 V HA -0.207 3.911 4.120 -0.004 0.000 0.243 122 V C 2.365 178.513 176.094 0.090 0.000 1.039 122 V CA 1.373 63.737 62.300 0.106 0.000 1.016 122 V CB -0.254 31.612 31.823 0.073 0.000 0.650 122 V HN 0.119 nan 8.190 nan 0.000 0.449 123 K N 0.011 120.440 120.400 0.048 0.000 1.987 123 K HA -0.196 4.121 4.320 -0.004 0.000 0.216 123 K C 2.046 178.683 176.600 0.061 0.000 1.051 123 K CA 1.991 58.297 56.287 0.031 0.000 0.942 123 K CB -0.693 31.789 32.500 -0.030 0.000 0.722 123 K HN 0.322 nan 8.250 nan 0.000 0.444 124 V N 1.599 121.533 119.914 0.034 0.000 2.324 124 V HA -0.283 3.835 4.120 -0.004 0.000 0.250 124 V C 2.257 178.457 176.094 0.176 0.000 1.060 124 V CA 1.845 64.168 62.300 0.039 0.000 1.042 124 V CB -0.480 31.310 31.823 -0.055 0.000 0.650 124 V HN 0.273 nan 8.190 nan 0.000 0.450 125 K N 0.330 120.863 120.400 0.221 0.000 2.026 125 K HA -0.171 4.146 4.320 -0.004 0.000 0.208 125 K C 1.840 178.539 176.600 0.166 0.000 1.048 125 K CA 1.778 58.209 56.287 0.239 0.000 0.929 125 K CB -0.494 32.147 32.500 0.235 0.000 0.713 125 K HN 0.476 nan 8.250 nan 0.000 0.439 126 D N -1.045 119.437 120.400 0.137 0.000 2.144 126 D HA -0.184 4.454 4.640 -0.004 0.000 0.199 126 D C 1.725 178.083 176.300 0.096 0.000 0.984 126 D CA 1.016 55.075 54.000 0.098 0.000 0.834 126 D CB -0.296 40.553 40.800 0.083 0.000 0.955 126 D HN 0.251 nan 8.370 nan 0.000 0.465 127 Y N 1.440 121.745 120.300 0.007 0.000 2.133 127 Y HA -0.165 4.381 4.550 -0.007 0.000 0.287 127 Y C 2.329 178.227 175.900 -0.003 0.000 1.134 127 Y CA 1.901 59.991 58.100 -0.017 0.000 1.133 127 Y CB -0.362 38.066 38.460 -0.053 0.000 0.987 127 Y HN -0.047 nan 8.280 nan 0.000 0.502 128 A N -0.837 122.093 122.820 0.183 0.000 1.883 128 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 128 A C 2.482 180.076 177.584 0.016 0.000 1.186 128 A CA 2.175 54.277 52.037 0.108 0.000 0.624 128 A CB -1.548 17.561 19.000 0.182 0.000 0.822 128 A HN 0.518 nan 8.150 nan 0.000 0.444 129 S N -0.046 115.678 115.700 0.040 0.000 2.359 129 S HA -0.180 4.288 4.470 -0.004 0.000 0.224 129 S C 2.262 176.841 174.600 -0.035 0.000 1.035 129 S CA 2.230 60.442 58.200 0.019 0.000 1.018 129 S CB -0.509 62.715 63.200 0.040 0.000 0.876 129 S HN 0.925 nan 8.310 nan 0.000 0.448 130 S N 0.057 115.709 115.700 -0.081 0.000 2.555 130 S HA -0.024 4.443 4.470 -0.004 0.000 0.230 130 S C 1.358 175.847 174.600 -0.186 0.000 0.978 130 S CA 1.254 59.380 58.200 -0.123 0.000 0.934 130 S CB -0.539 62.580 63.200 -0.136 0.000 0.766 130 S HN 0.696 nan 8.310 nan 0.000 0.533 131 T N -3.541 110.878 114.554 -0.226 0.000 3.129 131 T HA 0.563 4.910 4.350 -0.004 0.000 0.267 131 T C 1.285 175.924 174.700 -0.102 0.000 1.018 131 T CA 0.248 62.214 62.100 -0.224 0.000 0.903 131 T CB 0.031 68.668 68.868 -0.386 0.000 1.067 131 T HN 1.076 nan 8.240 nan 0.000 0.549 132 G N 1.007 109.771 108.800 -0.061 0.000 2.160 132 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.251 132 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.251 132 G C -0.053 174.850 174.900 0.005 0.000 1.008 132 G CA 0.014 45.103 45.100 -0.019 0.000 0.724 132 G HN 0.714 nan 8.290 nan 0.000 0.514 133 V N 0.560 120.483 119.914 0.016 0.000 2.439 133 V HA 0.473 4.591 4.120 -0.004 0.000 0.282 133 V C 0.785 176.922 176.094 0.072 0.000 1.039 133 V CA -0.695 61.635 62.300 0.050 0.000 0.913 133 V CB 1.844 33.712 31.823 0.075 0.000 0.983 133 V HN 0.451 nan 8.190 nan 0.000 0.460 134 E N 3.109 123.355 120.200 0.076 0.000 2.373 134 E HA 0.472 4.820 4.350 -0.004 0.000 0.263 134 E C -1.485 175.204 176.600 0.148 0.000 1.073 134 E CA -0.347 56.113 56.400 0.101 0.000 0.894 134 E CB 1.617 31.372 29.700 0.091 0.000 1.008 134 E HN 0.462 nan 8.360 nan 0.000 0.420 135 V N 5.306 125.323 119.914 0.171 0.000 2.525 135 V HA 0.317 4.434 4.120 -0.004 0.000 0.299 135 V C -0.956 175.267 176.094 0.214 0.000 1.034 135 V CA -0.651 61.762 62.300 0.187 0.000 0.863 135 V CB 1.264 33.193 31.823 0.176 0.000 0.999 135 V HN 0.593 nan 8.190 nan 0.000 0.423 136 F N 3.855 123.800 119.950 -0.007 0.000 2.427 136 F HA 0.635 5.159 4.527 -0.005 0.000 0.348 136 F C 0.268 175.905 175.800 -0.272 0.000 1.125 136 F CA -0.124 57.845 58.000 -0.052 0.000 0.989 136 F CB 1.580 40.679 39.000 0.165 0.000 1.165 136 F HN 0.458 nan 8.300 nan 0.000 0.442 137 S N 8.367 123.717 115.700 -0.584 0.000 2.259 137 S HA 0.377 4.845 4.470 -0.004 0.000 0.181 137 S C -2.668 171.549 174.600 -0.637 0.000 1.589 137 S CA -1.321 56.443 58.200 -0.726 0.000 1.234 137 S CB 0.389 63.215 63.200 -0.624 0.000 1.119 137 S HN 0.502 nan 8.310 nan 0.000 0.458 138 P HA 0.241 nan 4.420 nan 0.000 0.278 138 P C -0.595 176.515 177.300 -0.317 0.000 1.238 138 P CA -0.425 62.285 63.100 -0.650 0.000 0.794 138 P CB 1.048 32.247 31.700 -0.835 0.000 0.955 139 V N 2.967 122.737 119.914 -0.239 0.000 2.372 139 V HA 0.115 4.233 4.120 -0.004 0.000 0.261 139 V C 1.286 177.326 176.094 -0.090 0.000 1.055 139 V CA 0.645 62.869 62.300 -0.126 0.000 0.930 139 V CB 0.009 31.712 31.823 -0.199 0.000 1.031 139 V HN 0.824 nan 8.190 nan 0.000 0.479 140 S N 1.509 117.185 115.700 -0.040 0.000 2.817 140 S HA 0.054 4.522 4.470 -0.004 0.000 0.262 140 S C 1.114 175.717 174.600 0.005 0.000 1.051 140 S CA -0.103 58.078 58.200 -0.032 0.000 1.185 140 S CB -0.243 62.938 63.200 -0.032 0.000 1.152 140 S HN 0.766 nan 8.310 nan 0.000 0.653 141 H N 3.284 122.306 119.070 -0.079 0.000 2.512 141 H HA 0.244 4.798 4.556 -0.004 0.000 0.279 141 H C 0.734 175.972 175.328 -0.151 0.000 0.999 141 H CA 1.788 57.778 56.048 -0.096 0.000 1.283 141 H CB 0.202 29.886 29.762 -0.129 0.000 1.421 141 H HN 0.579 nan 8.280 nan 0.000 0.554 142 T N -3.080 111.375 114.554 -0.166 0.000 2.901 142 T HA 0.289 4.637 4.350 -0.004 0.000 0.293 142 T C 1.120 175.727 174.700 -0.155 0.000 1.084 142 T CA -0.779 61.193 62.100 -0.214 0.000 1.008 142 T CB 1.245 69.995 68.868 -0.196 0.000 1.170 142 T HN 0.123 nan 8.240 nan 0.000 0.509 143 L N -0.705 120.417 121.223 -0.168 0.000 2.240 143 L HA 0.278 4.615 4.340 -0.004 0.000 0.211 143 L C -0.047 176.467 176.870 -0.593 0.000 1.106 143 L CA 0.882 55.466 54.840 -0.426 0.000 0.793 143 L CB -0.251 41.451 42.059 -0.594 0.000 0.927 143 L HN 0.487 nan 8.230 nan 0.000 0.446 144 F N -1.707 118.204 119.950 -0.066 0.000 2.618 144 F HA 0.350 4.875 4.527 -0.004 0.000 0.332 144 F C 0.360 176.121 175.800 -0.064 0.000 1.061 144 F CA -1.208 56.768 58.000 -0.040 0.000 0.974 144 F CB 0.656 39.679 39.000 0.039 0.000 1.310 144 F HN -0.274 nan 8.300 nan 0.000 0.491 145 N N 1.916 120.673 118.700 0.095 0.000 2.485 145 N HA 0.307 5.044 4.740 -0.004 0.000 0.243 145 N C -2.226 173.263 175.510 -0.035 0.000 0.987 145 N CA -2.343 50.614 53.050 -0.156 0.000 0.940 145 N CB 1.406 39.526 38.487 -0.612 0.000 1.122 145 N HN 0.116 nan 8.380 nan 0.000 0.509 146 P HA -0.213 nan 4.420 nan 0.000 0.217 146 P C 0.941 178.360 177.300 0.198 0.000 1.162 146 P CA 2.062 65.251 63.100 0.148 0.000 0.901 146 P CB 0.221 31.980 31.700 0.098 0.000 0.793 147 A N -1.095 121.776 122.820 0.086 0.000 1.917 147 A HA -0.303 4.014 4.320 -0.004 0.000 0.219 147 A C 2.063 179.794 177.584 0.245 0.000 1.182 147 A CA 1.999 54.177 52.037 0.235 0.000 0.633 147 A CB -1.895 17.187 19.000 0.135 0.000 0.819 147 A HN 0.341 nan 8.150 nan 0.000 0.448 148 H N -0.924 118.187 119.070 0.068 0.000 2.321 148 H HA -0.100 4.454 4.556 -0.004 0.000 0.300 148 H C 2.083 177.442 175.328 0.051 0.000 1.087 148 H CA 0.969 57.046 56.048 0.048 0.000 1.319 148 H CB -0.083 29.698 29.762 0.031 0.000 1.379 148 H HN 0.357 nan 8.280 nan 0.000 0.501 149 I N 1.087 121.774 120.570 0.195 0.000 2.127 149 I HA -0.275 3.893 4.170 -0.004 0.000 0.241 149 I C 2.497 178.677 176.117 0.105 0.000 1.075 149 I CA 1.474 62.824 61.300 0.083 0.000 1.334 149 I CB -0.967 37.071 38.000 0.063 0.000 1.040 149 I HN 0.319 nan 8.210 nan 0.000 0.405 150 I N 0.441 121.111 120.570 0.167 0.000 2.226 150 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 150 I C 2.634 178.823 176.117 0.119 0.000 1.100 150 I CA 1.420 62.813 61.300 0.156 0.000 1.374 150 I CB -0.382 37.738 38.000 0.200 0.000 1.057 150 I HN 0.348 nan 8.210 nan 0.000 0.413 151 E N 1.512 121.789 120.200 0.129 0.000 2.047 151 E HA -0.284 4.063 4.350 -0.004 0.000 0.191 151 E C 2.260 178.895 176.600 0.057 0.000 0.987 151 E CA 1.309 57.765 56.400 0.094 0.000 0.799 151 E CB 0.034 29.797 29.700 0.105 0.000 0.752 151 E HN 0.314 nan 8.360 nan 0.000 0.449 152 K N 0.624 121.053 120.400 0.048 0.000 2.026 152 K HA -0.195 4.122 4.320 -0.004 0.000 0.208 152 K C 1.747 178.356 176.600 0.016 0.000 1.048 152 K CA 1.613 57.909 56.287 0.015 0.000 0.929 152 K CB -0.184 32.315 32.500 -0.002 0.000 0.713 152 K HN -0.010 nan 8.250 nan 0.000 0.439 153 N N -0.329 118.387 118.700 0.027 0.000 2.627 153 N HA -0.034 4.704 4.740 -0.004 0.000 0.196 153 N C 0.464 175.999 175.510 0.040 0.000 1.268 153 N CA 1.044 54.112 53.050 0.031 0.000 0.904 153 N CB 0.319 38.836 38.487 0.050 0.000 1.016 153 N HN 0.501 nan 8.380 nan 0.000 0.448 154 G N -1.306 107.516 108.800 0.037 0.000 4.013 154 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.255 154 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.255 154 G C 0.647 175.574 174.900 0.045 0.000 1.765 154 G CA 0.001 45.123 45.100 0.037 0.000 1.396 154 G HN 0.606 nan 8.290 nan 0.000 0.605 155 G N 0.043 108.875 108.800 0.053 0.000 3.531 155 G HA2 0.503 4.460 3.960 -0.004 0.000 0.212 155 G HA3 0.503 4.460 3.960 -0.004 0.000 0.212 155 G C 0.265 175.204 174.900 0.065 0.000 1.146 155 G CA 1.015 46.148 45.100 0.056 0.000 0.916 155 G HN 0.656 nan 8.290 nan 0.000 0.637 156 K N 0.520 120.964 120.400 0.072 0.000 2.433 156 K HA 0.481 4.799 4.320 -0.004 0.000 0.252 156 K C -2.992 173.673 176.600 0.107 0.000 1.015 156 K CA -1.972 54.365 56.287 0.082 0.000 0.860 156 K CB 2.931 35.476 32.500 0.075 0.000 1.359 156 K HN -0.130 nan 8.250 nan 0.000 0.452 157 P HA 0.191 nan 4.420 nan 0.000 0.280 157 P C -2.631 174.781 177.300 0.187 0.000 1.244 157 P CA -1.493 61.701 63.100 0.158 0.000 0.784 157 P CB -0.052 31.730 31.700 0.137 0.000 0.913 158 P HA -0.003 nan 4.420 nan 0.000 0.263 158 P C 0.977 178.493 177.300 0.360 0.000 1.175 158 P CA 0.549 63.809 63.100 0.268 0.000 0.761 158 P CB 0.210 32.101 31.700 0.318 0.000 0.794 159 L N 1.203 122.611 121.223 0.308 0.000 2.551 159 L HA 0.014 4.352 4.340 -0.004 0.000 0.228 159 L C 1.015 178.183 176.870 0.497 0.000 1.153 159 L CA 0.701 55.758 54.840 0.363 0.000 0.851 159 L CB -0.521 41.679 42.059 0.237 0.000 0.959 159 L HN 0.447 nan 8.230 nan 0.000 0.451 160 S N -3.705 112.266 115.700 0.451 0.000 2.550 160 S HA 0.213 4.680 4.470 -0.004 0.000 0.270 160 S C 0.303 174.832 174.600 -0.119 0.000 1.145 160 S CA -0.813 57.520 58.200 0.223 0.000 0.852 160 S CB 1.018 64.320 63.200 0.170 0.000 1.119 160 S HN 0.101 nan 8.310 nan 0.000 0.465 161 Y N 2.400 122.147 120.300 -0.922 0.000 2.030 161 Y HA -0.316 4.231 4.550 -0.004 0.000 0.272 161 Y C 2.388 178.076 175.900 -0.353 0.000 1.185 161 Y CA 2.979 60.450 58.100 -1.049 0.000 1.120 161 Y CB -0.785 36.959 38.460 -1.193 0.000 0.955 161 Y HN 0.861 nan 8.280 nan 0.000 0.495 162 Q N -0.394 119.357 119.800 -0.083 0.000 2.062 162 Q HA -0.248 4.089 4.340 -0.004 0.000 0.209 162 Q C 2.637 178.599 176.000 -0.063 0.000 0.996 162 Q CA 2.345 58.117 55.803 -0.051 0.000 0.859 162 Q CB -1.042 27.724 28.738 0.047 0.000 0.920 162 Q HN 0.448 nan 8.270 nan 0.000 0.415 163 S N -0.747 114.960 115.700 0.011 0.000 2.399 163 S HA -0.138 4.330 4.470 -0.004 0.000 0.231 163 S C 1.611 176.228 174.600 0.029 0.000 1.022 163 S CA 0.914 59.137 58.200 0.039 0.000 0.983 163 S CB -0.347 62.917 63.200 0.107 0.000 0.803 163 S HN 0.461 nan 8.310 nan 0.000 0.480 164 F N 1.823 121.720 119.950 -0.089 0.000 2.146 164 F HA 0.102 4.626 4.527 -0.004 0.000 0.298 164 F C 1.765 177.402 175.800 -0.271 0.000 1.096 164 F CA 1.288 59.222 58.000 -0.109 0.000 1.275 164 F CB -0.263 38.759 39.000 0.037 0.000 1.008 164 F HN 0.171 nan 8.300 nan 0.000 0.480 165 L N 0.381 121.421 121.223 -0.306 0.000 2.093 165 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 165 L C 2.600 179.275 176.870 -0.326 0.000 1.085 165 L CA 1.592 56.186 54.840 -0.410 0.000 0.755 165 L CB -0.802 41.048 42.059 -0.350 0.000 0.904 165 L HN 0.162 nan 8.230 nan 0.000 0.435 166 K N 0.267 120.535 120.400 -0.219 0.000 2.009 166 K HA -0.178 4.139 4.320 -0.004 0.000 0.210 166 K C 2.012 178.504 176.600 -0.180 0.000 1.049 166 K CA 1.728 57.927 56.287 -0.147 0.000 0.929 166 K CB -0.016 32.432 32.500 -0.086 0.000 0.714 166 K HN 0.064 nan 8.250 nan 0.000 0.440 167 V N 1.197 120.974 119.914 -0.227 0.000 2.307 167 V HA -0.222 3.895 4.120 -0.004 0.000 0.245 167 V C 2.448 178.340 176.094 -0.337 0.000 1.045 167 V CA 1.902 64.064 62.300 -0.229 0.000 1.024 167 V CB -0.762 30.944 31.823 -0.195 0.000 0.651 167 V HN 0.505 nan 8.190 nan 0.000 0.449 168 A N -0.713 121.708 122.820 -0.665 0.000 1.892 168 A HA 0.081 4.399 4.320 -0.004 0.000 0.218 168 A C 1.917 179.321 177.584 -0.299 0.000 1.188 168 A CA 2.317 53.829 52.037 -0.876 0.000 0.631 168 A CB -1.135 16.721 19.000 -1.907 0.000 0.822 168 A HN 1.231 nan 8.150 nan 0.000 0.447 169 G N -0.346 108.330 108.800 -0.206 0.000 2.527 169 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.268 169 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.268 169 G C -0.090 174.902 174.900 0.154 0.000 1.175 169 G CA 0.512 45.606 45.100 -0.011 0.000 0.962 169 G HN 1.499 nan 8.290 nan 0.000 0.560 170 E N 1.269 121.570 120.200 0.169 0.000 2.212 170 E HA 0.677 5.024 4.350 -0.004 0.000 0.268 170 E C -2.599 173.974 176.600 -0.045 0.000 0.902 170 E CA -1.999 54.483 56.400 0.137 0.000 0.779 170 E CB 2.513 32.273 29.700 0.100 0.000 1.172 170 E HN 0.551 nan 8.360 nan 0.000 0.409 171 P HA -0.083 nan 4.420 nan 0.000 0.269 171 P C 0.648 177.761 177.300 -0.312 0.000 1.209 171 P CA -0.128 62.548 63.100 -0.707 0.000 0.776 171 P CB 1.280 32.337 31.700 -1.071 0.000 0.876 172 S N 1.304 116.854 115.700 -0.249 0.000 2.382 172 S HA -0.194 4.274 4.470 -0.004 0.000 0.228 172 S C 1.953 176.500 174.600 -0.089 0.000 1.027 172 S CA 1.339 59.468 58.200 -0.118 0.000 0.991 172 S CB -1.800 61.348 63.200 -0.087 0.000 0.823 172 S HN 0.730 nan 8.310 nan 0.000 0.469 173 C N 1.695 120.918 119.300 -0.128 0.000 2.421 173 C HA 0.388 4.846 4.460 -0.004 0.000 0.296 173 C C 2.662 177.669 174.990 0.027 0.000 1.470 173 C CA -0.431 58.558 59.018 -0.049 0.000 1.779 173 C CB -2.218 25.483 27.740 -0.065 0.000 1.715 173 C HN 0.644 nan 8.230 nan 0.000 0.564 174 A N 2.018 124.853 122.820 0.026 0.000 1.837 174 A HA -0.165 4.152 4.320 -0.004 0.000 0.216 174 A C 2.124 179.759 177.584 0.086 0.000 1.210 174 A CA 1.947 54.062 52.037 0.131 0.000 0.632 174 A CB -0.535 18.532 19.000 0.113 0.000 0.843 174 A HN 0.560 nan 8.150 nan 0.000 0.448 175 K N 0.532 120.962 120.400 0.050 0.000 2.505 175 K HA 0.124 4.441 4.320 -0.004 0.000 0.192 175 K C 0.742 177.361 176.600 0.031 0.000 1.025 175 K CA 0.237 56.547 56.287 0.038 0.000 1.086 175 K CB -0.376 32.141 32.500 0.028 0.000 0.840 175 K HN 0.395 nan 8.250 nan 0.000 0.514 176 S N 1.073 116.792 115.700 0.032 0.000 2.603 176 S HA 0.089 4.557 4.470 -0.004 0.000 0.268 176 S C -0.394 174.227 174.600 0.037 0.000 1.317 176 S CA -0.407 57.809 58.200 0.026 0.000 1.012 176 S CB 0.988 64.198 63.200 0.017 0.000 0.926 176 S HN 0.152 nan 8.310 nan 0.000 0.539 177 E N 2.715 122.931 120.200 0.028 0.000 2.114 177 E HA 0.432 4.779 4.350 -0.004 0.000 0.266 177 E C -0.940 175.673 176.600 0.022 0.000 0.896 177 E CA -0.307 56.108 56.400 0.026 0.000 0.750 177 E CB 0.557 30.265 29.700 0.014 0.000 1.121 177 E HN 0.600 nan 8.360 nan 0.000 0.413 178 L N 3.229 124.471 121.223 0.032 0.000 2.418 178 L HA 0.401 4.738 4.340 -0.004 0.000 0.265 178 L C -0.194 176.663 176.870 -0.023 0.000 1.143 178 L CA -1.198 53.657 54.840 0.024 0.000 0.809 178 L CB 1.199 43.294 42.059 0.059 0.000 1.124 178 L HN 0.284 nan 8.230 nan 0.000 0.456 179 V N 3.964 123.856 119.914 -0.036 0.000 2.353 179 V HA 0.076 4.193 4.120 -0.004 0.000 0.264 179 V C 0.991 176.990 176.094 -0.158 0.000 1.049 179 V CA -0.121 62.101 62.300 -0.130 0.000 0.896 179 V CB 1.063 32.799 31.823 -0.146 0.000 1.025 179 V HN 0.731 nan 8.190 nan 0.000 0.475 180 M N 2.605 122.094 119.600 -0.185 0.000 2.501 180 M HA 0.167 4.645 4.480 -0.004 0.000 0.261 180 M C 0.799 177.003 176.300 -0.160 0.000 1.129 180 M CA 0.485 55.692 55.300 -0.155 0.000 1.126 180 M CB -0.094 32.373 32.600 -0.222 0.000 1.359 180 M HN 0.752 nan 8.290 nan 0.000 0.471 181 S N -0.991 114.528 115.700 -0.301 0.000 2.671 181 S HA 0.732 5.200 4.470 -0.004 0.000 0.277 181 S C -1.440 172.860 174.600 -0.500 0.000 1.165 181 S CA -0.794 57.264 58.200 -0.238 0.000 0.822 181 S CB 1.987 65.130 63.200 -0.095 0.000 1.150 181 S HN 0.183 nan 8.310 nan 0.000 0.479 182 Y N 0.493 120.809 120.300 0.026 0.000 2.457 182 Y HA 0.475 5.023 4.550 -0.004 0.000 0.343 182 Y C 1.569 177.481 175.900 0.020 0.000 0.994 182 Y CA -0.465 57.652 58.100 0.029 0.000 1.031 182 Y CB 2.349 40.833 38.460 0.040 0.000 1.246 182 Y HN 0.887 nan 8.280 nan 0.000 0.449 183 S N 0.729 116.519 115.700 0.150 0.000 2.356 183 S HA -0.028 4.439 4.470 -0.004 0.000 0.223 183 S C 0.562 175.220 174.600 0.096 0.000 1.032 183 S CA 1.262 59.516 58.200 0.091 0.000 1.005 183 S CB -0.296 62.943 63.200 0.065 0.000 0.867 183 S HN 0.699 nan 8.310 nan 0.000 0.449 184 S N -0.532 115.238 115.700 0.116 0.000 2.688 184 S HA 0.782 5.249 4.470 -0.004 0.000 0.275 184 S C -1.656 172.976 174.600 0.053 0.000 1.175 184 S CA -0.998 57.246 58.200 0.073 0.000 0.818 184 S CB 1.333 64.559 63.200 0.044 0.000 1.157 184 S HN 0.241 nan 8.310 nan 0.000 0.482 185 L N 1.110 122.337 121.223 0.007 0.000 2.455 185 L HA 0.679 5.016 4.340 -0.004 0.000 0.264 185 L C -2.772 174.079 176.870 -0.032 0.000 0.968 185 L CA -1.716 53.100 54.840 -0.039 0.000 0.827 185 L CB 1.530 43.547 42.059 -0.070 0.000 1.317 185 L HN 0.559 nan 8.230 nan 0.000 0.407 186 P HA 0.070 nan 4.420 nan 0.000 0.263 186 P C -2.453 174.818 177.300 -0.047 0.000 1.175 186 P CA -0.461 62.623 63.100 -0.027 0.000 0.761 186 P CB -0.267 31.415 31.700 -0.028 0.000 0.794 187 P HA -0.014 nan 4.420 nan 0.000 0.270 187 P C 1.014 178.238 177.300 -0.126 0.000 1.223 187 P CA -0.018 63.043 63.100 -0.064 0.000 0.785 187 P CB 0.933 32.603 31.700 -0.049 0.000 0.923 188 I N 0.807 121.268 120.570 -0.181 0.000 2.069 188 I HA -0.155 4.013 4.170 -0.004 0.000 0.237 188 I C 0.938 176.704 176.117 -0.585 0.000 1.053 188 I CA 2.537 63.622 61.300 -0.359 0.000 1.311 188 I CB -0.889 36.959 38.000 -0.254 0.000 1.030 188 I HN 0.767 nan 8.210 nan 0.000 0.398 189 G N 0.877 109.497 108.800 -0.301 0.000 2.650 189 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.686 189 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.686 189 G C -0.837 174.033 174.900 -0.049 0.000 1.205 189 G CA -0.325 44.706 45.100 -0.115 0.000 0.781 189 G HN 0.422 nan 8.290 nan 0.000 0.648 190 D N 0.160 120.631 120.400 0.119 0.000 2.982 190 D HA -0.061 4.577 4.640 -0.004 0.000 0.222 190 D C 1.765 178.211 176.300 0.243 0.000 1.124 190 D CA 0.787 54.891 54.000 0.173 0.000 0.810 190 D CB 0.465 41.388 40.800 0.205 0.000 1.152 190 D HN 0.419 nan 8.370 nan 0.000 0.538 191 I N 1.833 122.545 120.570 0.238 0.000 3.291 191 I HA -0.043 4.124 4.170 -0.004 0.000 0.279 191 I C 1.851 178.349 176.117 0.635 0.000 1.294 191 I CA 0.381 61.914 61.300 0.389 0.000 1.428 191 I CB -0.448 37.727 38.000 0.290 0.000 1.070 191 I HN 0.600 nan 8.210 nan 0.000 0.478 192 G N 1.966 111.037 108.800 0.452 0.000 2.578 192 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.284 192 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.284 192 G C 0.095 175.152 174.900 0.261 0.000 1.283 192 G CA 0.213 45.534 45.100 0.369 0.000 0.944 192 G HN 0.540 nan 8.290 nan 0.000 0.558 193 N N 0.269 119.066 118.700 0.162 0.000 2.955 193 N HA 0.521 5.259 4.740 -0.004 0.000 0.242 193 N C -0.420 175.135 175.510 0.075 0.000 1.123 193 N CA -0.386 52.728 53.050 0.106 0.000 0.949 193 N CB -0.158 38.363 38.487 0.056 0.000 1.214 193 N HN 0.468 nan 8.380 nan 0.000 0.504 194 L N 0.672 121.988 121.223 0.155 0.000 2.409 194 L HA 0.456 4.793 4.340 -0.004 0.000 0.262 194 L C 0.802 177.817 176.870 0.243 0.000 0.992 194 L CA -1.198 53.737 54.840 0.158 0.000 0.817 194 L CB 1.966 44.140 42.059 0.192 0.000 1.350 194 L HN 0.337 nan 8.230 nan 0.000 0.411 195 G N 2.678 111.615 108.800 0.229 0.000 2.843 195 G HA2 0.291 4.249 3.960 -0.004 0.000 0.275 195 G HA3 0.291 4.249 3.960 -0.004 0.000 0.275 195 G C 0.123 175.158 174.900 0.225 0.000 0.709 195 G CA -0.304 44.918 45.100 0.203 0.000 2.089 195 G HN 0.335 nan 8.290 nan 0.000 0.571 196 I N 0.934 121.616 120.570 0.186 0.000 2.826 196 I HA 0.213 4.381 4.170 -0.004 0.000 0.295 196 I C 0.790 176.904 176.117 -0.006 0.000 1.213 196 I CA 0.645 61.986 61.300 0.070 0.000 1.436 196 I CB 0.852 38.910 38.000 0.098 0.000 1.348 196 I HN 0.205 nan 8.210 nan 0.000 0.570 197 S N 4.290 119.922 115.700 -0.113 0.000 2.564 197 S HA 0.497 4.964 4.470 -0.004 0.000 0.274 197 S C -0.761 173.797 174.600 -0.071 0.000 1.124 197 S CA -0.874 57.289 58.200 -0.061 0.000 0.869 197 S CB 1.261 64.447 63.200 -0.024 0.000 1.105 197 S HN 0.578 nan 8.310 nan 0.000 0.472 198 E N 1.256 121.437 120.200 -0.031 0.000 2.280 198 E HA 0.330 4.677 4.350 -0.004 0.000 0.264 198 E C -0.278 176.311 176.600 -0.019 0.000 1.064 198 E CA -0.644 55.738 56.400 -0.029 0.000 0.900 198 E CB 1.187 30.876 29.700 -0.018 0.000 1.123 198 E HN 0.542 nan 8.360 nan 0.000 0.418 199 V N 4.082 123.977 119.914 -0.030 0.000 2.584 199 V HA -0.012 4.106 4.120 -0.004 0.000 0.303 199 V C -1.660 174.428 176.094 -0.009 0.000 1.035 199 V CA -0.553 61.729 62.300 -0.031 0.000 1.172 199 V CB -0.384 31.396 31.823 -0.072 0.000 0.896 199 V HN 0.515 nan 8.190 nan 0.000 0.486 200 P HA 0.231 nan 4.420 nan 0.000 0.279 200 P C -0.260 177.055 177.300 0.025 0.000 1.239 200 P CA -0.297 62.821 63.100 0.030 0.000 0.789 200 P CB 1.212 32.947 31.700 0.059 0.000 0.933 201 S N 2.608 118.326 115.700 0.030 0.000 2.632 201 S HA 0.145 4.613 4.470 -0.004 0.000 0.267 201 S C 1.561 176.200 174.600 0.065 0.000 1.276 201 S CA -0.799 57.420 58.200 0.031 0.000 0.998 201 S CB 0.231 63.450 63.200 0.033 0.000 0.953 201 S HN 0.237 nan 8.310 nan 0.000 0.547 202 L N 0.913 122.175 121.223 0.065 0.000 2.079 202 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 202 L C 2.712 179.720 176.870 0.230 0.000 1.081 202 L CA 2.068 57.004 54.840 0.161 0.000 0.752 202 L CB -1.853 40.232 42.059 0.043 0.000 0.896 202 L HN 0.999 nan 8.230 nan 0.000 0.433 203 E N 0.352 120.625 120.200 0.121 0.000 2.051 203 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 203 E C 1.870 178.496 176.600 0.044 0.000 0.991 203 E CA 1.358 57.809 56.400 0.085 0.000 0.799 203 E CB 0.091 29.826 29.700 0.058 0.000 0.748 203 E HN 0.537 nan 8.360 nan 0.000 0.449 204 E N -0.014 120.213 120.200 0.045 0.000 2.204 204 E HA -0.158 4.189 4.350 -0.004 0.000 0.195 204 E C 1.638 178.243 176.600 0.009 0.000 0.990 204 E CA 0.342 56.757 56.400 0.025 0.000 0.821 204 E CB 0.085 29.806 29.700 0.034 0.000 0.750 204 E HN 0.262 nan 8.360 nan 0.000 0.477 205 L N -0.202 121.042 121.223 0.034 0.000 2.610 205 L HA 0.074 4.411 4.340 -0.004 0.000 0.232 205 L C 1.378 178.075 176.870 -0.288 0.000 1.149 205 L CA 1.266 56.096 54.840 -0.016 0.000 0.872 205 L CB -0.722 41.443 42.059 0.176 0.000 0.992 205 L HN 0.296 nan 8.230 nan 0.000 0.447 206 G N -1.444 107.208 108.800 -0.246 0.000 2.134 206 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.209 206 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.209 206 G C -0.066 174.574 174.900 -0.433 0.000 0.993 206 G CA -0.373 44.525 45.100 -0.338 0.000 0.669 206 G HN 0.342 nan 8.290 nan 0.000 0.519 207 Y N 1.077 121.375 120.300 -0.004 0.000 2.326 207 Y HA 0.557 5.105 4.550 -0.004 0.000 0.337 207 Y C 1.117 177.016 175.900 -0.002 0.000 1.023 207 Y CA -0.720 57.375 58.100 -0.007 0.000 1.143 207 Y CB 1.027 39.477 38.460 -0.017 0.000 1.183 207 Y HN 0.035 nan 8.280 nan 0.000 0.485 208 K N 1.708 122.193 120.400 0.141 0.000 2.180 208 K HA -0.007 4.310 4.320 -0.004 0.000 0.251 208 K C 0.275 176.932 176.600 0.096 0.000 1.014 208 K CA -0.370 55.970 56.287 0.088 0.000 0.913 208 K CB 0.529 33.068 32.500 0.064 0.000 1.008 208 K HN 0.675 nan 8.250 nan 0.000 0.490 209 D N 1.426 121.870 120.400 0.072 0.000 2.144 209 D HA -0.168 4.470 4.640 -0.004 0.000 0.200 209 D C 1.325 177.666 176.300 0.069 0.000 0.978 209 D CA 1.277 55.320 54.000 0.072 0.000 0.833 209 D CB -0.103 40.735 40.800 0.064 0.000 0.961 209 D HN 0.635 nan 8.370 nan 0.000 0.470 210 D N 0.835 121.273 120.400 0.062 0.000 2.263 210 D HA -0.172 4.465 4.640 -0.004 0.000 0.208 210 D C 1.152 177.485 176.300 0.055 0.000 0.971 210 D CA 0.687 54.722 54.000 0.058 0.000 0.867 210 D CB -0.414 40.417 40.800 0.050 0.000 0.929 210 D HN 0.268 nan 8.370 nan 0.000 0.492 211 E N -0.287 119.949 120.200 0.059 0.000 2.502 211 E HA 0.011 4.358 4.350 -0.004 0.000 0.194 211 E C 1.311 177.899 176.600 -0.022 0.000 1.062 211 E CA 0.186 56.609 56.400 0.040 0.000 0.867 211 E CB 0.200 29.962 29.700 0.104 0.000 0.888 211 E HN 0.451 nan 8.360 nan 0.000 0.510 212 Q N -0.814 118.988 119.800 0.004 0.000 2.217 212 Q HA 0.261 4.599 4.340 -0.004 0.000 0.217 212 Q C 1.704 177.738 176.000 0.056 0.000 0.844 212 Q CA 0.113 55.890 55.803 -0.043 0.000 0.957 212 Q CB 0.900 29.634 28.738 -0.006 0.000 1.127 212 Q HN 0.140 nan 8.270 nan 0.000 0.503 213 A N 1.381 124.262 122.820 0.100 0.000 1.865 213 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 213 A C 0.750 178.500 177.584 0.276 0.000 1.191 213 A CA 1.245 53.386 52.037 0.175 0.000 0.623 213 A CB -0.250 18.816 19.000 0.110 0.000 0.826 213 A HN 0.226 nan 8.150 nan 0.000 0.444 214 D N -2.651 117.854 120.400 0.176 0.000 2.357 214 D HA 0.399 5.037 4.640 -0.004 0.000 0.242 214 D C -0.858 175.600 176.300 0.263 0.000 1.153 214 D CA 0.409 54.536 54.000 0.211 0.000 0.918 214 D CB 0.297 41.163 40.800 0.111 0.000 1.181 214 D HN 0.412 nan 8.370 nan 0.000 0.435 215 W N -0.050 121.242 121.300 -0.014 0.000 3.132 215 W HA 0.226 4.884 4.660 -0.003 0.000 0.337 215 W C 0.021 176.499 176.519 -0.069 0.000 1.082 215 W CA -0.840 56.483 57.345 -0.037 0.000 1.242 215 W CB 1.186 30.611 29.460 -0.058 0.000 1.354 215 W HN 0.082 nan 8.180 nan 0.000 0.461 216 T N 4.434 119.053 114.554 0.109 0.000 2.926 216 T HA 0.167 4.515 4.350 -0.004 0.000 0.307 216 T C -1.235 173.384 174.700 -0.135 0.000 1.059 216 T CA -1.073 61.038 62.100 0.018 0.000 1.122 216 T CB 0.956 69.906 68.868 0.135 0.000 0.972 216 T HN 0.291 nan 8.240 nan 0.000 0.545 217 P HA 0.205 nan 4.420 nan 0.000 0.253 217 P C -0.859 175.865 177.300 -0.959 0.000 1.508 217 P CA 0.023 62.624 63.100 -0.832 0.000 0.883 217 P CB -0.634 30.314 31.700 -1.254 0.000 1.519 218 F N 0.035 119.995 119.950 0.018 0.000 2.610 218 F HA 0.408 4.933 4.527 -0.004 0.000 0.355 218 F C 0.841 176.803 175.800 0.271 0.000 1.140 218 F CA -1.284 56.802 58.000 0.143 0.000 1.037 218 F CB 1.210 40.286 39.000 0.128 0.000 1.287 218 F HN -0.362 nan 8.300 nan 0.000 0.457 219 R N 1.343 122.041 120.500 0.331 0.000 2.643 219 R HA 0.448 4.786 4.340 -0.004 0.000 0.270 219 R C 0.636 176.966 176.300 0.050 0.000 1.061 219 R CA -0.092 56.111 56.100 0.171 0.000 1.107 219 R CB 0.359 30.722 30.300 0.106 0.000 0.999 219 R HN 0.770 nan 8.270 nan 0.000 0.460 220 G N -0.461 108.039 108.800 -0.499 0.000 2.537 220 G HA2 0.586 4.544 3.960 -0.004 0.000 0.297 220 G HA3 0.586 4.544 3.960 -0.004 0.000 0.297 220 G C -0.360 174.297 174.900 -0.405 0.000 1.310 220 G CA -0.240 44.154 45.100 -1.177 0.000 1.027 220 G HN 0.725 nan 8.290 nan 0.000 0.505 221 G N -1.654 106.954 108.800 -0.319 0.000 2.587 221 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.686 221 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.686 221 G C 0.454 175.392 174.900 0.062 0.000 1.236 221 G CA 0.502 45.537 45.100 -0.108 0.000 0.820 221 G HN 0.854 nan 8.290 nan 0.000 0.645 222 E N 0.062 120.296 120.200 0.057 0.000 2.110 222 E HA -0.098 4.249 4.350 -0.004 0.000 0.193 222 E C 2.473 179.103 176.600 0.049 0.000 0.988 222 E CA 1.805 58.278 56.400 0.121 0.000 0.804 222 E CB -0.168 29.620 29.700 0.147 0.000 0.745 222 E HN 0.479 nan 8.360 nan 0.000 0.458 223 S N 0.846 116.549 115.700 0.005 0.000 2.359 223 S HA -0.190 4.278 4.470 -0.004 0.000 0.222 223 S C 1.757 176.318 174.600 -0.064 0.000 1.038 223 S CA 1.349 59.532 58.200 -0.028 0.000 1.051 223 S CB -0.341 62.841 63.200 -0.031 0.000 0.944 223 S HN 0.323 nan 8.310 nan 0.000 0.433 224 E N 1.304 121.465 120.200 -0.064 0.000 2.070 224 E HA -0.163 4.185 4.350 -0.004 0.000 0.197 224 E C 2.379 178.785 176.600 -0.322 0.000 1.004 224 E CA 1.168 57.499 56.400 -0.115 0.000 0.805 224 E CB -0.671 29.035 29.700 0.009 0.000 0.744 224 E HN 0.450 nan 8.360 nan 0.000 0.451 225 A N 1.560 124.151 122.820 -0.383 0.000 1.859 225 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 225 A C 2.462 179.862 177.584 -0.306 0.000 1.209 225 A CA 2.004 53.717 52.037 -0.539 0.000 0.639 225 A CB -1.099 17.872 19.000 -0.048 0.000 0.835 225 A HN 0.230 nan 8.150 nan 0.000 0.450 226 L N -0.686 120.449 121.223 -0.146 0.000 2.042 226 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 226 L C 2.667 179.458 176.870 -0.132 0.000 1.076 226 L CA 2.043 56.814 54.840 -0.116 0.000 0.749 226 L CB -0.488 41.504 42.059 -0.112 0.000 0.893 226 L HN 0.562 nan 8.230 nan 0.000 0.432 227 K N 0.742 121.060 120.400 -0.137 0.000 2.002 227 K HA -0.255 4.063 4.320 -0.004 0.000 0.209 227 K C 2.375 178.890 176.600 -0.142 0.000 1.048 227 K CA 1.713 57.929 56.287 -0.118 0.000 0.930 227 K CB -0.142 32.298 32.500 -0.100 0.000 0.714 227 K HN 0.109 nan 8.250 nan 0.000 0.438 228 R N 0.595 120.977 120.500 -0.197 0.000 2.152 228 R HA -0.131 4.207 4.340 -0.004 0.000 0.232 228 R C 2.357 178.538 176.300 -0.198 0.000 1.117 228 R CA 1.080 57.066 56.100 -0.190 0.000 0.981 228 R CB -0.244 29.908 30.300 -0.246 0.000 0.870 228 R HN 0.287 nan 8.270 nan 0.000 0.451 229 L N 0.694 121.769 121.223 -0.246 0.000 2.017 229 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 229 L C 1.897 178.635 176.870 -0.221 0.000 1.073 229 L CA 2.104 56.762 54.840 -0.304 0.000 0.745 229 L CB -0.806 41.035 42.059 -0.363 0.000 0.894 229 L HN 0.097 nan 8.230 nan 0.000 0.432 230 T N -0.192 114.265 114.554 -0.162 0.000 2.699 230 T HA -0.226 4.122 4.350 -0.004 0.000 0.268 230 T C 1.892 176.537 174.700 -0.092 0.000 1.036 230 T CA 1.978 64.011 62.100 -0.112 0.000 1.147 230 T CB -0.162 68.657 68.868 -0.083 0.000 0.862 230 T HN 0.378 nan 8.240 nan 0.000 0.446 231 K N 0.706 121.047 120.400 -0.098 0.000 2.062 231 K HA 0.056 4.374 4.320 -0.004 0.000 0.205 231 K C 2.754 179.300 176.600 -0.090 0.000 1.051 231 K CA 1.078 57.313 56.287 -0.086 0.000 0.941 231 K CB -0.129 32.320 32.500 -0.085 0.000 0.719 231 K HN 0.131 nan 8.250 nan 0.000 0.440 232 S N 1.434 117.080 115.700 -0.091 0.000 2.419 232 S HA -0.096 4.372 4.470 -0.004 0.000 0.235 232 S C 1.686 176.329 174.600 0.072 0.000 1.019 232 S CA 1.205 59.377 58.200 -0.047 0.000 0.982 232 S CB -0.194 62.989 63.200 -0.028 0.000 0.789 232 S HN 0.434 nan 8.310 nan 0.000 0.490 233 I N -0.770 119.822 120.570 0.036 0.000 3.833 233 I HA 0.330 4.498 4.170 -0.004 0.000 0.328 233 I C 1.329 177.494 176.117 0.079 0.000 1.554 233 I CA -0.133 61.242 61.300 0.125 0.000 1.116 233 I CB 0.215 38.238 38.000 0.037 0.000 1.182 233 I HN 0.066 nan 8.210 nan 0.000 0.459 234 S N -0.187 115.533 115.700 0.033 0.000 2.383 234 S HA -0.148 4.320 4.470 -0.004 0.000 0.227 234 S C 1.034 175.672 174.600 0.063 0.000 1.026 234 S CA 0.842 59.055 58.200 0.021 0.000 0.981 234 S CB -0.491 62.701 63.200 -0.013 0.000 0.818 234 S HN 0.591 nan 8.310 nan 0.000 0.472 235 D N 1.456 121.920 120.400 0.106 0.000 2.435 235 D HA 0.295 4.932 4.640 -0.004 0.000 0.230 235 D C 0.655 177.101 176.300 0.244 0.000 1.215 235 D CA -0.179 53.916 54.000 0.158 0.000 0.947 235 D CB 0.757 41.649 40.800 0.153 0.000 1.048 235 D HN -0.020 nan 8.370 nan 0.000 0.512 236 K N 2.288 122.789 120.400 0.168 0.000 2.113 236 K HA -0.152 4.165 4.320 -0.004 0.000 0.208 236 K C 1.813 178.530 176.600 0.194 0.000 1.047 236 K CA 1.548 57.933 56.287 0.164 0.000 0.928 236 K CB -0.183 32.386 32.500 0.114 0.000 0.716 236 K HN 0.456 nan 8.250 nan 0.000 0.446 237 A N -0.484 122.452 122.820 0.193 0.000 1.898 237 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 237 A C 2.100 179.823 177.584 0.232 0.000 1.181 237 A CA 1.380 53.526 52.037 0.183 0.000 0.620 237 A CB -1.018 18.075 19.000 0.155 0.000 0.819 237 A HN 0.575 nan 8.150 nan 0.000 0.442 238 W N 0.441 121.815 121.300 0.123 0.000 2.333 238 W HA -0.217 4.440 4.660 -0.004 0.000 0.316 238 W C 2.228 178.893 176.519 0.243 0.000 1.215 238 W CA 2.609 60.048 57.345 0.157 0.000 1.278 238 W CB -0.589 28.957 29.460 0.143 0.000 1.154 238 W HN 0.204 nan 8.180 nan 0.000 0.486 239 V N 1.679 121.745 119.914 0.254 0.000 2.490 239 V HA -0.170 3.948 4.120 -0.004 0.000 0.250 239 V C 2.046 178.212 176.094 0.120 0.000 1.061 239 V CA 2.699 65.030 62.300 0.052 0.000 1.064 239 V CB -1.082 30.846 31.823 0.175 0.000 0.670 239 V HN 0.265 nan 8.190 nan 0.000 0.461 240 A N 0.376 123.301 122.820 0.176 0.000 1.929 240 A HA -0.074 4.244 4.320 -0.004 0.000 0.216 240 A C 1.783 179.441 177.584 0.122 0.000 1.176 240 A CA 1.607 53.765 52.037 0.202 0.000 0.628 240 A CB -0.506 18.609 19.000 0.191 0.000 0.816 240 A HN 0.678 nan 8.150 nan 0.000 0.444 241 N N -0.938 117.801 118.700 0.064 0.000 2.276 241 N HA 0.114 4.852 4.740 -0.004 0.000 0.212 241 N C -0.499 174.985 175.510 -0.044 0.000 1.127 241 N CA -0.235 52.828 53.050 0.021 0.000 0.834 241 N CB -0.020 38.483 38.487 0.026 0.000 1.014 241 N HN 0.467 nan 8.380 nan 0.000 0.491 242 F N 2.341 122.147 119.950 -0.240 0.000 2.571 242 F HA -0.030 4.495 4.527 -0.004 0.000 0.384 242 F C 0.289 176.007 175.800 -0.135 0.000 1.058 242 F CA 0.409 58.213 58.000 -0.327 0.000 1.200 242 F CB 0.439 39.200 39.000 -0.399 0.000 1.077 242 F HN -0.051 nan 8.300 nan 0.000 0.558 243 E N 6.040 125.970 120.200 -0.451 0.000 2.580 243 E HA 0.062 4.410 4.350 -0.004 0.000 0.248 243 E C 0.513 176.925 176.600 -0.315 0.000 1.018 243 E CA -0.658 55.625 56.400 -0.195 0.000 0.775 243 E CB 1.300 30.945 29.700 -0.092 0.000 1.378 243 E HN 0.527 nan 8.360 nan 0.000 0.401 244 K N 1.598 121.887 120.400 -0.185 0.000 2.071 244 K HA -0.181 4.137 4.320 -0.004 0.000 0.217 244 K C -0.940 175.640 176.600 -0.033 0.000 1.054 244 K CA 1.928 58.162 56.287 -0.088 0.000 0.937 244 K CB -0.910 31.627 32.500 0.063 0.000 0.719 244 K HN 0.320 nan 8.250 nan 0.000 0.454 245 P HA -0.094 nan 4.420 nan 0.000 0.222 245 P C 0.451 177.797 177.300 0.077 0.000 1.147 245 P CA 1.311 64.437 63.100 0.044 0.000 0.790 245 P CB 0.040 31.768 31.700 0.047 0.000 0.780 246 K N -0.620 119.794 120.400 0.023 0.000 2.458 246 K HA 0.175 4.492 4.320 -0.004 0.000 0.194 246 K C 1.203 177.829 176.600 0.043 0.000 1.024 246 K CA -0.189 56.120 56.287 0.038 0.000 1.108 246 K CB -0.017 32.479 32.500 -0.006 0.000 0.846 246 K HN 0.117 nan 8.250 nan 0.000 0.518 247 G N 1.164 109.989 108.800 0.042 0.000 2.503 247 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.257 247 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.257 247 G C -0.897 173.883 174.900 -0.200 0.000 1.214 247 G CA -0.369 44.735 45.100 0.007 0.000 0.839 247 G HN 0.031 nan 8.290 nan 0.000 0.559 248 D N 1.384 121.616 120.400 -0.279 0.000 2.380 248 D HA 0.240 4.878 4.640 -0.004 0.000 0.230 248 D C -0.901 174.990 176.300 -0.682 0.000 1.154 248 D CA -2.328 51.423 54.000 -0.415 0.000 0.859 248 D CB 1.755 42.494 40.800 -0.103 0.000 1.045 248 D HN 0.058 nan 8.370 nan 0.000 0.495 249 P HA -0.124 nan 4.420 nan 0.000 0.223 249 P C 0.934 178.076 177.300 -0.263 0.000 1.151 249 P CA 0.657 63.436 63.100 -0.534 0.000 0.787 249 P CB 0.209 31.754 31.700 -0.258 0.000 0.788 250 S N -0.851 114.747 115.700 -0.169 0.000 2.527 250 S HA 0.222 4.690 4.470 -0.004 0.000 0.222 250 S C 1.326 176.138 174.600 0.354 0.000 0.985 250 S CA -0.060 58.181 58.200 0.070 0.000 0.921 250 S CB -0.829 62.509 63.200 0.229 0.000 0.772 250 S HN 0.142 nan 8.310 nan 0.000 0.529 251 A N 1.798 124.726 122.820 0.180 0.000 2.475 251 A HA 0.521 4.838 4.320 -0.004 0.000 0.293 251 A C 0.534 178.310 177.584 0.319 0.000 1.252 251 A CA -0.618 51.531 52.037 0.187 0.000 0.920 251 A CB -0.863 18.186 19.000 0.080 0.000 1.125 251 A HN 0.684 nan 8.150 nan 0.000 0.528 252 F N 1.277 121.352 119.950 0.207 0.000 2.559 252 F HA 0.200 4.725 4.527 -0.004 0.000 0.286 252 F C 1.237 177.206 175.800 0.282 0.000 1.108 252 F CA 0.104 58.234 58.000 0.217 0.000 1.436 252 F CB -0.544 38.466 39.000 0.016 0.000 1.130 252 F HN 0.350 nan 8.300 nan 0.000 0.584 253 L N 0.634 121.467 121.223 -0.651 0.000 2.079 253 L HA -0.080 4.257 4.340 -0.004 0.000 0.210 253 L C 1.041 177.873 176.870 -0.064 0.000 1.081 253 L CA 1.612 56.231 54.840 -0.368 0.000 0.752 253 L CB -0.356 41.390 42.059 -0.521 0.000 0.896 253 L HN 0.197 nan 8.230 nan 0.000 0.433 254 K N 0.373 120.754 120.400 -0.033 0.000 2.701 254 K HA 0.295 4.612 4.320 -0.004 0.000 0.212 254 K C -2.462 174.204 176.600 0.111 0.000 1.035 254 K CA -1.780 54.523 56.287 0.027 0.000 1.048 254 K CB 1.315 33.790 32.500 -0.041 0.000 1.234 254 K HN -0.217 nan 8.250 nan 0.000 0.540 255 P HA -0.127 nan 4.420 nan 0.000 0.263 255 P C 0.118 177.585 177.300 0.278 0.000 1.168 255 P CA 0.312 63.610 63.100 0.331 0.000 0.759 255 P CB 0.848 32.711 31.700 0.272 0.000 0.782 256 A N 2.354 125.385 122.820 0.352 0.000 2.209 256 A HA 0.064 4.382 4.320 -0.004 0.000 0.212 256 A C 0.918 178.831 177.584 0.549 0.000 1.158 256 A CA 1.416 53.655 52.037 0.337 0.000 0.742 256 A CB -0.734 18.363 19.000 0.162 0.000 0.790 256 A HN 0.635 nan 8.150 nan 0.000 0.472 257 T N -5.488 109.433 114.554 0.611 0.000 2.831 257 T HA 0.408 4.756 4.350 -0.004 0.000 0.287 257 T C 1.108 176.111 174.700 0.504 0.000 1.070 257 T CA 0.214 62.747 62.100 0.722 0.000 1.010 257 T CB 0.880 70.169 68.868 0.702 0.000 1.264 257 T HN 0.319 nan 8.240 nan 0.000 0.532 258 T N -1.351 113.517 114.554 0.525 0.000 2.833 258 T HA -0.091 4.256 4.350 -0.004 0.000 0.269 258 T C 1.385 176.138 174.700 0.088 0.000 1.054 258 T CA 1.147 63.423 62.100 0.293 0.000 1.135 258 T CB -1.022 68.037 68.868 0.318 0.000 0.869 258 T HN 1.359 nan 8.240 nan 0.000 0.466 259 V N 0.571 120.511 119.914 0.043 0.000 4.868 259 V HA -0.183 3.935 4.120 -0.004 0.000 0.274 259 V C 1.184 177.231 176.094 -0.078 0.000 0.450 259 V CA 1.142 63.238 62.300 -0.339 0.000 0.773 259 V CB -2.449 28.853 31.823 -0.868 0.000 0.704 259 V HN 0.541 nan 8.190 nan 0.000 1.326 260 M N -0.768 118.931 119.600 0.165 0.000 2.556 260 M HA 0.058 4.536 4.480 -0.004 0.000 0.245 260 M C 2.124 178.632 176.300 0.347 0.000 1.128 260 M CA 1.490 56.980 55.300 0.317 0.000 1.069 260 M CB -0.514 32.250 32.600 0.274 0.000 1.469 260 M HN 0.648 nan 8.290 nan 0.000 0.494 261 S N 2.247 118.094 115.700 0.244 0.000 2.393 261 S HA -0.129 4.339 4.470 -0.004 0.000 0.235 261 S C -0.541 174.124 174.600 0.109 0.000 1.061 261 S CA 2.112 60.443 58.200 0.218 0.000 1.129 261 S CB -0.991 62.403 63.200 0.324 0.000 1.011 261 S HN 0.285 nan 8.310 nan 0.000 0.436 262 P HA -0.049 nan 4.420 nan 0.000 0.221 262 P C 0.606 177.874 177.300 -0.054 0.000 1.150 262 P CA 1.161 64.067 63.100 -0.325 0.000 0.800 262 P CB -0.296 30.822 31.700 -0.969 0.000 0.787 263 Y N -0.345 120.151 120.300 0.328 0.000 2.395 263 Y HA 0.044 4.592 4.550 -0.004 0.000 0.293 263 Y C 2.602 178.707 175.900 0.341 0.000 1.123 263 Y CA 0.518 58.867 58.100 0.416 0.000 1.227 263 Y CB -1.051 37.592 38.460 0.305 0.000 1.012 263 Y HN -0.202 nan 8.280 nan 0.000 0.552 264 L N 0.112 121.571 121.223 0.394 0.000 2.313 264 L HA -0.108 4.229 4.340 -0.004 0.000 0.214 264 L C 2.570 179.589 176.870 0.249 0.000 1.119 264 L CA 0.889 55.904 54.840 0.291 0.000 0.809 264 L CB -0.266 41.948 42.059 0.258 0.000 0.933 264 L HN 0.116 nan 8.230 nan 0.000 0.449 265 K N 0.604 121.151 120.400 0.245 0.000 2.062 265 K HA -0.114 4.203 4.320 -0.004 0.000 0.205 265 K C 1.550 178.234 176.600 0.140 0.000 1.051 265 K CA 1.510 57.899 56.287 0.170 0.000 0.941 265 K CB 0.008 32.497 32.500 -0.020 0.000 0.719 265 K HN 0.193 nan 8.250 nan 0.000 0.440 266 F N 0.446 120.567 119.950 0.286 0.000 2.732 266 F HA 0.226 4.751 4.527 -0.004 0.000 0.303 266 F C 1.305 177.268 175.800 0.272 0.000 1.110 266 F CA 0.628 58.793 58.000 0.275 0.000 1.355 266 F CB 0.386 39.570 39.000 0.306 0.000 1.081 266 F HN 0.335 nan 8.300 nan 0.000 0.565 267 G N -0.644 108.422 108.800 0.442 0.000 2.168 267 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.257 267 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.257 267 G C 1.189 176.269 174.900 0.300 0.000 0.997 267 G CA 0.447 45.757 45.100 0.349 0.000 0.708 267 G HN 0.448 nan 8.290 nan 0.000 0.520 268 C N -1.147 118.381 119.300 0.380 0.000 2.422 268 C HA 0.300 4.758 4.460 -0.004 0.000 0.279 268 C C 1.234 176.434 174.990 0.349 0.000 1.305 268 C CA 1.169 60.392 59.018 0.341 0.000 1.757 268 C CB -0.895 27.123 27.740 0.464 0.000 1.962 268 C HN 0.698 nan 8.230 nan 0.000 0.499 269 L N 0.199 121.649 121.223 0.379 0.000 2.356 269 L HA 0.488 4.826 4.340 -0.004 0.000 0.277 269 L C 0.056 177.135 176.870 0.349 0.000 0.996 269 L CA 0.058 55.150 54.840 0.419 0.000 0.822 269 L CB 1.296 43.566 42.059 0.352 0.000 1.256 269 L HN -0.014 nan 8.230 nan 0.000 0.413 270 S N 1.975 117.923 115.700 0.415 0.000 2.562 270 S HA 0.178 4.646 4.470 -0.004 0.000 0.281 270 S C 1.195 175.988 174.600 0.322 0.000 1.333 270 S CA 0.207 58.563 58.200 0.260 0.000 1.052 270 S CB 0.663 64.016 63.200 0.255 0.000 0.884 270 S HN 0.911 nan 8.310 nan 0.000 0.506 271 S N 4.342 120.154 115.700 0.186 0.000 2.528 271 S HA 0.110 4.577 4.470 -0.004 0.000 0.219 271 S C 1.590 176.296 174.600 0.177 0.000 0.985 271 S CA -0.153 58.157 58.200 0.183 0.000 0.914 271 S CB -0.138 63.075 63.200 0.022 0.000 0.776 271 S HN 0.779 nan 8.310 nan 0.000 0.526 272 R N -0.069 120.527 120.500 0.160 0.000 2.075 272 R HA 0.148 4.486 4.340 -0.004 0.000 0.226 272 R C 2.107 178.581 176.300 0.290 0.000 1.114 272 R CA 1.285 57.474 56.100 0.149 0.000 0.972 272 R CB -0.742 29.606 30.300 0.080 0.000 0.869 272 R HN 0.506 nan 8.270 nan 0.000 0.437 273 Y N 0.585 120.999 120.300 0.190 0.000 2.145 273 Y HA -0.201 4.347 4.550 -0.004 0.000 0.286 273 Y C 1.772 177.799 175.900 0.213 0.000 1.145 273 Y CA 1.175 59.380 58.100 0.174 0.000 1.148 273 Y CB -0.683 37.883 38.460 0.177 0.000 0.981 273 Y HN 0.058 nan 8.280 nan 0.000 0.507 274 F N -0.747 119.178 119.950 -0.042 0.000 2.043 274 F HA -0.395 4.129 4.527 -0.004 0.000 0.297 274 F C 2.447 178.161 175.800 -0.143 0.000 1.121 274 F CA 1.703 59.602 58.000 -0.170 0.000 1.199 274 F CB -0.733 38.257 39.000 -0.018 0.000 0.968 274 F HN 0.215 nan 8.300 nan 0.000 0.478 275 Y N 1.416 121.738 120.300 0.038 0.000 2.193 275 Y HA -0.326 4.222 4.550 -0.004 0.000 0.285 275 Y C 2.568 178.412 175.900 -0.093 0.000 1.166 275 Y CA 2.223 60.252 58.100 -0.117 0.000 1.181 275 Y CB -0.710 37.687 38.460 -0.106 0.000 0.976 275 Y HN 0.236 nan 8.280 nan 0.000 0.520 276 Q N -1.191 118.639 119.800 0.049 0.000 2.079 276 Q HA -0.201 4.137 4.340 -0.004 0.000 0.200 276 Q C 2.440 178.338 176.000 -0.169 0.000 0.974 276 Q CA 1.672 57.452 55.803 -0.038 0.000 0.840 276 Q CB -0.332 28.476 28.738 0.116 0.000 0.898 276 Q HN 0.557 nan 8.270 nan 0.000 0.430 277 C N 0.384 119.552 119.300 -0.220 0.000 2.413 277 C HA -0.151 4.306 4.460 -0.004 0.000 0.276 277 C C 2.566 177.387 174.990 -0.283 0.000 1.236 277 C CA 0.595 59.456 59.018 -0.263 0.000 1.735 277 C CB -1.087 26.429 27.740 -0.372 0.000 2.031 277 C HN 0.504 nan 8.230 nan 0.000 0.474 278 L N 0.266 121.283 121.223 -0.344 0.000 2.042 278 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 278 L C 2.741 179.085 176.870 -0.877 0.000 1.076 278 L CA 1.631 56.070 54.840 -0.669 0.000 0.749 278 L CB -0.809 40.800 42.059 -0.749 0.000 0.893 278 L HN 0.347 nan 8.230 nan 0.000 0.432 279 Q N 0.303 119.725 119.800 -0.630 0.000 2.061 279 Q HA -0.185 4.152 4.340 -0.004 0.000 0.204 279 Q C 2.050 177.932 176.000 -0.196 0.000 0.984 279 Q CA 1.732 57.291 55.803 -0.406 0.000 0.846 279 Q CB -0.098 28.420 28.738 -0.367 0.000 0.902 279 Q HN 0.411 nan 8.270 nan 0.000 0.421 280 N N 0.266 118.862 118.700 -0.174 0.000 2.043 280 N HA -0.166 4.572 4.740 -0.004 0.000 0.193 280 N C 1.805 177.287 175.510 -0.046 0.000 1.037 280 N CA 1.780 54.783 53.050 -0.079 0.000 0.851 280 N CB -0.580 37.865 38.487 -0.069 0.000 1.027 280 N HN 0.588 nan 8.380 nan 0.000 0.422 281 I N -2.536 117.977 120.570 -0.096 0.000 2.916 281 I HA -0.149 4.018 4.170 -0.004 0.000 0.267 281 I C 1.621 177.808 176.117 0.117 0.000 1.263 281 I CA 1.047 62.338 61.300 -0.015 0.000 1.471 281 I CB -0.585 37.390 38.000 -0.042 0.000 1.089 281 I HN 0.088 nan 8.210 nan 0.000 0.468 282 Y N 2.551 122.811 120.300 -0.067 0.000 2.286 282 Y HA -0.102 4.446 4.550 -0.004 0.000 0.293 282 Y C 2.674 178.656 175.900 0.138 0.000 1.124 282 Y CA 0.876 58.950 58.100 -0.043 0.000 1.178 282 Y CB 0.144 38.397 38.460 -0.345 0.000 1.010 282 Y HN 0.270 nan 8.280 nan 0.000 0.536 283 K N -0.527 120.006 120.400 0.221 0.000 2.365 283 K HA -0.077 4.240 4.320 -0.004 0.000 0.197 283 K C 0.667 177.332 176.600 0.109 0.000 1.042 283 K CA 1.359 57.736 56.287 0.149 0.000 0.987 283 K CB -0.017 32.539 32.500 0.094 0.000 0.779 283 K HN 0.046 nan 8.250 nan 0.000 0.484 284 D N 1.307 121.770 120.400 0.105 0.000 2.347 284 D HA -0.061 4.577 4.640 -0.004 0.000 0.215 284 D C 1.699 178.049 176.300 0.085 0.000 0.976 284 D CA 0.810 54.856 54.000 0.077 0.000 0.884 284 D CB 0.461 41.298 40.800 0.061 0.000 0.915 284 D HN 0.273 nan 8.370 nan 0.000 0.526 285 V N -1.295 118.690 119.914 0.118 0.000 3.263 285 V HA 0.355 4.472 4.120 -0.004 0.000 0.208 285 V C 1.467 177.601 176.094 0.066 0.000 1.184 285 V CA 1.033 63.393 62.300 0.100 0.000 1.341 285 V CB 0.094 31.999 31.823 0.137 0.000 1.238 285 V HN 0.176 nan 8.190 nan 0.000 0.504 286 K N 0.162 120.594 120.400 0.053 0.000 1.365 286 K HA -0.017 4.301 4.320 -0.004 0.000 0.110 286 K C 0.338 176.854 176.600 -0.140 0.000 2.523 286 K CA 0.253 56.526 56.287 -0.023 0.000 1.081 286 K CB -0.624 31.866 32.500 -0.016 0.000 2.805 286 K HN 0.407 nan 8.250 nan 0.000 0.326 287 K N 1.777 122.114 120.400 -0.105 0.000 2.316 287 K HA 0.295 4.613 4.320 -0.004 0.000 0.267 287 K C -1.484 175.049 176.600 -0.112 0.000 1.025 287 K CA -0.514 55.674 56.287 -0.165 0.000 0.896 287 K CB 0.675 33.129 32.500 -0.076 0.000 1.124 287 K HN 0.446 nan 8.250 nan 0.000 0.451 288 H N -0.508 118.487 119.070 -0.125 0.000 3.016 288 H HA 0.315 4.869 4.556 -0.004 0.000 0.362 288 H C -0.747 174.449 175.328 -0.219 0.000 1.233 288 H CA -0.981 54.952 56.048 -0.192 0.000 1.124 288 H CB 0.522 30.053 29.762 -0.385 0.000 1.850 288 H HN 0.435 nan 8.280 nan 0.000 0.549 289 T N -0.129 114.469 114.554 0.073 0.000 2.802 289 T HA 0.544 4.892 4.350 -0.004 0.000 0.305 289 T C 0.124 174.860 174.700 0.060 0.000 1.053 289 T CA -0.408 61.727 62.100 0.059 0.000 1.058 289 T CB 0.721 69.638 68.868 0.082 0.000 0.988 289 T HN 0.617 nan 8.240 nan 0.000 0.539 290 S N 1.711 117.452 115.700 0.069 0.000 2.709 290 S HA 0.671 5.138 4.470 -0.004 0.000 0.302 290 S C -2.598 172.075 174.600 0.121 0.000 1.127 290 S CA -1.374 56.871 58.200 0.075 0.000 0.905 290 S CB 1.724 64.966 63.200 0.069 0.000 1.151 290 S HN 0.759 nan 8.310 nan 0.000 0.510 291 P HA 0.186 nan 4.420 nan 0.000 0.272 291 P C -1.997 175.434 177.300 0.219 0.000 1.230 291 P CA -0.990 62.245 63.100 0.225 0.000 0.788 291 P CB -0.015 31.835 31.700 0.250 0.000 0.949 292 P HA -0.055 nan 4.420 nan 0.000 0.224 292 P C 1.480 178.932 177.300 0.253 0.000 1.157 292 P CA 0.914 64.125 63.100 0.185 0.000 0.799 292 P CB -0.202 31.468 31.700 -0.052 0.000 0.809 293 V N -0.783 119.255 119.914 0.206 0.000 2.913 293 V HA -0.060 4.058 4.120 -0.004 0.000 0.260 293 V C 1.271 177.544 176.094 0.297 0.000 1.098 293 V CA 0.902 63.326 62.300 0.207 0.000 1.121 293 V CB -1.871 30.030 31.823 0.131 0.000 0.714 293 V HN 0.200 nan 8.190 nan 0.000 0.487 294 S N 0.031 115.885 115.700 0.257 0.000 2.589 294 S HA 0.220 4.687 4.470 -0.004 0.000 0.265 294 S C 0.857 175.543 174.600 0.144 0.000 1.342 294 S CA 0.176 58.529 58.200 0.255 0.000 1.005 294 S CB 1.219 64.510 63.200 0.151 0.000 0.909 294 S HN 0.390 nan 8.310 nan 0.000 0.555 295 L N 1.208 122.308 121.223 -0.206 0.000 2.056 295 L HA 0.106 4.443 4.340 -0.004 0.000 0.207 295 L C 2.170 178.841 176.870 -0.332 0.000 1.078 295 L CA 1.568 55.940 54.840 -0.781 0.000 0.749 295 L CB -1.243 40.200 42.059 -1.027 0.000 0.901 295 L HN 0.909 nan 8.230 nan 0.000 0.433 296 L N -0.870 120.268 121.223 -0.141 0.000 2.141 296 L HA -0.029 4.309 4.340 -0.004 0.000 0.209 296 L C 2.226 179.121 176.870 0.041 0.000 1.094 296 L CA 1.444 56.221 54.840 -0.105 0.000 0.763 296 L CB -0.809 41.256 42.059 0.010 0.000 0.908 296 L HN 0.366 nan 8.230 nan 0.000 0.437 297 G N -1.082 107.788 108.800 0.117 0.000 2.470 297 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 297 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 297 G C 1.360 176.422 174.900 0.269 0.000 1.121 297 G CA 0.368 45.598 45.100 0.217 0.000 0.766 297 G HN 0.388 nan 8.290 nan 0.000 0.553 298 Q N 0.045 119.962 119.800 0.195 0.000 2.187 298 Q HA 0.154 4.492 4.340 -0.004 0.000 0.199 298 Q C 2.670 178.788 176.000 0.197 0.000 0.957 298 Q CA 0.425 56.383 55.803 0.259 0.000 0.857 298 Q CB -0.381 28.410 28.738 0.089 0.000 0.929 298 Q HN 0.495 nan 8.270 nan 0.000 0.453 299 L N -0.141 121.107 121.223 0.041 0.000 2.275 299 L HA -0.122 4.215 4.340 -0.004 0.000 0.215 299 L C 1.761 178.720 176.870 0.149 0.000 1.119 299 L CA 0.286 55.141 54.840 0.025 0.000 0.790 299 L CB -0.259 41.731 42.059 -0.115 0.000 0.919 299 L HN 0.172 nan 8.230 nan 0.000 0.443 300 L N -1.694 119.640 121.223 0.184 0.000 2.240 300 L HA -0.059 4.278 4.340 -0.004 0.000 0.211 300 L C 1.964 178.934 176.870 0.166 0.000 1.106 300 L CA 1.503 56.441 54.840 0.164 0.000 0.793 300 L CB -0.722 41.383 42.059 0.077 0.000 0.927 300 L HN 0.223 nan 8.230 nan 0.000 0.446 301 W N -0.194 121.292 121.300 0.310 0.000 2.418 301 W HA -0.115 4.542 4.660 -0.004 0.000 0.292 301 W C 2.836 179.533 176.519 0.297 0.000 1.213 301 W CA 1.061 58.559 57.345 0.256 0.000 1.283 301 W CB -0.115 29.404 29.460 0.099 0.000 1.119 301 W HN 0.040 nan 8.180 nan 0.000 0.542 302 R N 0.849 121.637 120.500 0.478 0.000 2.083 302 R HA -0.186 4.152 4.340 -0.004 0.000 0.237 302 R C 2.050 178.605 176.300 0.425 0.000 1.137 302 R CA 1.861 58.240 56.100 0.464 0.000 0.951 302 R CB -0.343 30.149 30.300 0.320 0.000 0.851 302 R HN -0.008 nan 8.270 nan 0.000 0.434 303 E N 0.126 120.468 120.200 0.238 0.000 2.058 303 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 303 E C 1.737 178.171 176.600 -0.278 0.000 0.997 303 E CA 1.195 57.672 56.400 0.129 0.000 0.801 303 E CB -0.465 29.406 29.700 0.285 0.000 0.746 303 E HN 0.341 nan 8.360 nan 0.000 0.450 304 F N 0.747 120.243 119.950 -0.756 0.000 2.095 304 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 304 F C 2.107 177.607 175.800 -0.499 0.000 1.104 304 F CA 1.407 58.747 58.000 -1.099 0.000 1.232 304 F CB -0.559 37.928 39.000 -0.855 0.000 0.987 304 F HN -0.077 nan 8.300 nan 0.000 0.475 305 F N -1.631 118.202 119.950 -0.194 0.000 2.206 305 F HA -0.167 4.357 4.527 -0.004 0.000 0.298 305 F C 2.213 177.892 175.800 -0.202 0.000 1.090 305 F CA 1.203 59.075 58.000 -0.213 0.000 1.323 305 F CB -0.967 38.028 39.000 -0.008 0.000 1.028 305 F HN -0.064 nan 8.300 nan 0.000 0.492 306 Y N 0.508 120.861 120.300 0.087 0.000 2.128 306 Y HA -0.267 4.280 4.550 -0.005 0.000 0.284 306 Y C 2.701 178.645 175.900 0.073 0.000 1.154 306 Y CA 2.120 60.288 58.100 0.114 0.000 1.149 306 Y CB -1.041 37.516 38.460 0.161 0.000 0.976 306 Y HN -0.074 nan 8.280 nan 0.000 0.505 307 T N -1.154 113.497 114.554 0.161 0.000 2.708 307 T HA -0.176 4.172 4.350 -0.004 0.000 0.266 307 T C 1.879 176.624 174.700 0.074 0.000 1.037 307 T CA 2.003 64.209 62.100 0.178 0.000 1.146 307 T CB -0.536 68.469 68.868 0.227 0.000 0.865 307 T HN 0.355 nan 8.240 nan 0.000 0.435 308 T N 1.889 116.348 114.554 -0.159 0.000 2.746 308 T HA 0.000 4.348 4.350 -0.004 0.000 0.267 308 T C 2.369 176.912 174.700 -0.261 0.000 1.039 308 T CA 1.125 63.142 62.100 -0.138 0.000 1.142 308 T CB -0.501 68.254 68.868 -0.187 0.000 0.866 308 T HN 0.413 nan 8.240 nan 0.000 0.444 309 A N 1.046 123.500 122.820 -0.611 0.000 1.902 309 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 309 A C 1.982 179.430 177.584 -0.225 0.000 1.181 309 A CA 1.280 52.550 52.037 -1.278 0.000 0.623 309 A CB -0.934 17.421 19.000 -1.076 0.000 0.818 309 A HN 0.498 nan 8.150 nan 0.000 0.443 310 F N 1.036 120.959 119.950 -0.044 0.000 2.365 310 F HA 0.087 4.611 4.527 -0.005 0.000 0.300 310 F C 1.941 177.799 175.800 0.097 0.000 1.090 310 F CA 1.150 59.213 58.000 0.105 0.000 1.408 310 F CB -0.267 38.832 39.000 0.165 0.000 1.060 310 F HN 0.163 nan 8.300 nan 0.000 0.534 311 G N -0.831 107.933 108.800 -0.061 0.000 3.088 311 G HA2 0.118 4.076 3.960 -0.004 0.000 0.217 311 G HA3 0.118 4.076 3.960 -0.004 0.000 0.217 311 G C -0.098 174.786 174.900 -0.026 0.000 1.159 311 G CA 0.221 45.258 45.100 -0.104 0.000 0.760 311 G HN 0.239 nan 8.290 nan 0.000 0.550 312 T N 2.658 117.232 114.554 0.033 0.000 2.842 312 T HA 0.445 4.793 4.350 -0.004 0.000 0.308 312 T C -2.741 172.102 174.700 0.238 0.000 1.041 312 T CA -1.144 61.062 62.100 0.177 0.000 0.964 312 T CB 2.453 71.552 68.868 0.385 0.000 0.972 312 T HN -0.122 nan 8.240 nan 0.000 0.460 313 P HA 0.190 nan 4.420 nan 0.000 0.269 313 P C 0.339 177.779 177.300 0.233 0.000 1.209 313 P CA -0.106 63.094 63.100 0.167 0.000 0.776 313 P CB 0.320 32.078 31.700 0.097 0.000 0.876 314 N N 0.144 118.996 118.700 0.252 0.000 2.708 314 N HA -0.252 4.486 4.740 -0.004 0.000 0.251 314 N C 0.642 176.343 175.510 0.319 0.000 1.123 314 N CA 0.517 53.718 53.050 0.251 0.000 0.739 314 N CB -1.880 36.706 38.487 0.164 0.000 1.113 314 N HN 0.424 nan 8.380 nan 0.000 0.561 315 F N 2.462 122.564 119.950 0.253 0.000 2.154 315 F HA -0.223 4.301 4.527 -0.004 0.000 0.301 315 F C 1.803 177.704 175.800 0.168 0.000 1.087 315 F CA 2.252 60.362 58.000 0.184 0.000 1.274 315 F CB 0.000 39.093 39.000 0.154 0.000 1.009 315 F HN 0.136 nan 8.300 nan 0.000 0.485 316 D N 0.154 120.758 120.400 0.339 0.000 2.344 316 D HA 0.036 4.673 4.640 -0.004 0.000 0.242 316 D C -0.219 176.190 176.300 0.181 0.000 1.159 316 D CA 0.041 54.173 54.000 0.219 0.000 0.859 316 D CB -0.802 40.264 40.800 0.444 0.000 0.925 316 D HN 0.508 nan 8.370 nan 0.000 0.510 317 K N -1.969 118.556 120.400 0.208 0.000 2.575 317 K HA 0.294 4.612 4.320 -0.004 0.000 0.279 317 K C 0.232 176.964 176.600 0.220 0.000 0.969 317 K CA -0.974 55.350 56.287 0.062 0.000 0.868 317 K CB 1.343 33.843 32.500 0.001 0.000 1.457 317 K HN -0.080 nan 8.250 nan 0.000 0.426 318 M N 1.205 120.906 119.600 0.168 0.000 2.081 318 M HA 0.026 4.503 4.480 -0.004 0.000 0.261 318 M C -0.097 176.308 176.300 0.176 0.000 1.075 318 M CA 1.342 56.834 55.300 0.320 0.000 1.133 318 M CB 0.103 32.912 32.600 0.349 0.000 1.330 318 M HN 0.571 nan 8.290 nan 0.000 0.414 319 K N 1.182 121.647 120.400 0.108 0.000 2.402 319 K HA 0.222 4.540 4.320 -0.004 0.000 0.285 319 K C 0.488 177.131 176.600 0.072 0.000 1.054 319 K CA 0.590 56.921 56.287 0.074 0.000 1.001 319 K CB 0.029 32.556 32.500 0.044 0.000 0.946 319 K HN 0.712 nan 8.250 nan 0.000 0.473 320 G N 2.488 111.330 108.800 0.070 0.000 2.213 320 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.226 320 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.226 320 G C -0.009 174.943 174.900 0.087 0.000 0.992 320 G CA -0.506 44.635 45.100 0.070 0.000 0.632 320 G HN 0.610 nan 8.290 nan 0.000 0.511 321 N N 1.156 119.917 118.700 0.102 0.000 2.402 321 N HA 0.203 4.941 4.740 -0.004 0.000 0.252 321 N C 1.624 177.179 175.510 0.074 0.000 1.118 321 N CA 0.092 53.208 53.050 0.109 0.000 0.945 321 N CB 0.624 39.187 38.487 0.126 0.000 1.147 321 N HN 0.514 nan 8.380 nan 0.000 0.495 322 R N 4.380 124.923 120.500 0.072 0.000 2.117 322 R HA -0.147 4.191 4.340 -0.004 0.000 0.243 322 R C 1.512 177.825 176.300 0.022 0.000 1.143 322 R CA 1.565 57.693 56.100 0.046 0.000 0.968 322 R CB -0.150 30.182 30.300 0.054 0.000 0.863 322 R HN 0.775 nan 8.270 nan 0.000 0.444 323 I N -1.865 118.715 120.570 0.018 0.000 3.883 323 I HA 0.173 4.340 4.170 -0.004 0.000 0.326 323 I C 0.368 176.429 176.117 -0.093 0.000 1.283 323 I CA -0.534 60.741 61.300 -0.043 0.000 1.161 323 I CB 0.124 38.079 38.000 -0.075 0.000 1.012 323 I HN 0.005 nan 8.210 nan 0.000 0.421 324 C N 3.189 122.463 119.300 -0.044 0.000 2.273 324 C HA 0.367 4.824 4.460 -0.004 0.000 0.328 324 C C 0.731 175.730 174.990 0.015 0.000 1.275 324 C CA -0.735 58.267 59.018 -0.028 0.000 1.704 324 C CB 0.180 27.960 27.740 0.066 0.000 2.326 324 C HN 0.333 nan 8.230 nan 0.000 0.517 325 K N 4.494 124.888 120.400 -0.010 0.000 2.448 325 K HA 0.084 4.402 4.320 -0.004 0.000 0.278 325 K C 0.066 176.675 176.600 0.015 0.000 1.009 325 K CA 0.318 56.573 56.287 -0.053 0.000 0.995 325 K CB 0.469 32.876 32.500 -0.156 0.000 0.917 325 K HN 0.665 nan 8.250 nan 0.000 0.481 326 Q N 3.223 123.005 119.800 -0.029 0.000 2.307 326 Q HA 0.291 4.628 4.340 -0.004 0.000 0.259 326 Q C -0.115 175.816 176.000 -0.115 0.000 0.998 326 Q CA 0.248 56.038 55.803 -0.021 0.000 0.923 326 Q CB 0.528 29.253 28.738 -0.022 0.000 1.196 326 Q HN 0.447 nan 8.270 nan 0.000 0.416 327 I N 4.799 125.236 120.570 -0.221 0.000 2.533 327 I HA 0.252 4.420 4.170 -0.004 0.000 0.290 327 I C -2.188 173.549 176.117 -0.634 0.000 1.056 327 I CA -2.251 58.719 61.300 -0.549 0.000 1.057 327 I CB 3.080 40.439 38.000 -1.068 0.000 1.240 327 I HN 0.284 nan 8.210 nan 0.000 0.423 328 P HA 0.058 nan 4.420 nan 0.000 0.244 328 P C -0.927 176.295 177.300 -0.130 0.000 1.769 328 P CA -0.156 62.837 63.100 -0.179 0.000 1.102 328 P CB -0.488 31.174 31.700 -0.064 0.000 1.937 329 W N 1.976 123.173 121.300 -0.172 0.000 2.126 329 W HA 0.118 4.775 4.660 -0.004 0.000 0.346 329 W C 1.028 177.514 176.519 -0.056 0.000 1.279 329 W CA -0.407 56.732 57.345 -0.342 0.000 1.259 329 W CB -0.020 29.105 29.460 -0.559 0.000 1.133 329 W HN 0.185 nan 8.180 nan 0.000 0.592 330 N N 1.267 120.136 118.700 0.281 0.000 2.413 330 N HA 0.233 4.970 4.740 -0.004 0.000 0.266 330 N C -1.034 174.546 175.510 0.117 0.000 1.238 330 N CA -0.501 52.664 53.050 0.192 0.000 0.972 330 N CB 0.794 39.392 38.487 0.185 0.000 1.210 330 N HN 0.482 nan 8.380 nan 0.000 0.547 331 E N -0.214 120.028 120.200 0.071 0.000 2.292 331 E HA 0.290 4.638 4.350 -0.004 0.000 0.272 331 E C -1.901 174.710 176.600 0.017 0.000 0.881 331 E CA -0.408 56.012 56.400 0.034 0.000 0.754 331 E CB 1.231 30.951 29.700 0.033 0.000 1.201 331 E HN 0.391 nan 8.360 nan 0.000 0.425 332 D N 3.064 123.462 120.400 -0.003 0.000 2.684 332 D HA -0.037 4.600 4.640 -0.004 0.000 0.233 332 D C 0.645 176.891 176.300 -0.090 0.000 1.374 332 D CA -0.186 53.777 54.000 -0.061 0.000 0.906 332 D CB -0.216 40.549 40.800 -0.060 0.000 1.526 332 D HN 0.796 nan 8.370 nan 0.000 0.518 333 H N 1.419 120.493 119.070 0.005 0.000 2.501 333 H HA -0.181 4.373 4.556 -0.004 0.000 0.296 333 H C 1.137 176.456 175.328 -0.014 0.000 1.115 333 H CA 1.595 57.643 56.048 0.000 0.000 1.242 333 H CB -0.046 29.731 29.762 0.026 0.000 1.363 333 H HN 0.255 nan 8.280 nan 0.000 0.537 334 A N 1.387 123.947 122.820 -0.435 0.000 1.898 334 A HA 0.006 4.324 4.320 -0.004 0.000 0.214 334 A C 2.754 180.296 177.584 -0.070 0.000 1.183 334 A CA 1.161 53.064 52.037 -0.223 0.000 0.622 334 A CB -0.499 18.333 19.000 -0.280 0.000 0.824 334 A HN 0.378 nan 8.150 nan 0.000 0.444 335 M N -1.208 118.355 119.600 -0.061 0.000 2.156 335 M HA -0.043 4.435 4.480 -0.004 0.000 0.264 335 M C 2.189 178.538 176.300 0.081 0.000 1.067 335 M CA 1.267 56.576 55.300 0.015 0.000 1.131 335 M CB -0.326 32.269 32.600 -0.008 0.000 1.368 335 M HN 0.458 nan 8.290 nan 0.000 0.416 336 L N 0.665 121.918 121.223 0.050 0.000 2.012 336 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 336 L C 2.534 179.502 176.870 0.163 0.000 1.073 336 L CA 2.104 57.013 54.840 0.116 0.000 0.748 336 L CB -0.708 41.382 42.059 0.052 0.000 0.891 336 L HN 0.216 nan 8.230 nan 0.000 0.431 337 A N -0.470 122.370 122.820 0.034 0.000 1.902 337 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 337 A C 2.464 180.053 177.584 0.008 0.000 1.181 337 A CA 1.899 53.898 52.037 -0.063 0.000 0.623 337 A CB -1.257 17.676 19.000 -0.112 0.000 0.818 337 A HN 0.588 nan 8.150 nan 0.000 0.443 338 A N -1.640 121.220 122.820 0.068 0.000 1.940 338 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 338 A C 1.998 179.678 177.584 0.161 0.000 1.176 338 A CA 1.686 53.779 52.037 0.093 0.000 0.631 338 A CB -0.838 18.230 19.000 0.115 0.000 0.814 338 A HN 0.900 nan 8.150 nan 0.000 0.446 339 W N 0.435 121.773 121.300 0.063 0.000 2.407 339 W HA -0.080 4.578 4.660 -0.004 0.000 0.305 339 W C 2.390 178.948 176.519 0.064 0.000 1.196 339 W CA 1.663 59.075 57.345 0.111 0.000 1.311 339 W CB -0.233 29.321 29.460 0.156 0.000 1.135 339 W HN 0.254 nan 8.180 nan 0.000 0.514 340 R N 0.490 121.002 120.500 0.020 0.000 2.083 340 R HA -0.181 4.156 4.340 -0.004 0.000 0.237 340 R C 1.147 177.302 176.300 -0.242 0.000 1.137 340 R CA 2.252 58.223 56.100 -0.216 0.000 0.951 340 R CB -0.915 29.370 30.300 -0.025 0.000 0.851 340 R HN 0.153 nan 8.270 nan 0.000 0.434 341 D N -0.970 119.344 120.400 -0.144 0.000 2.349 341 D HA 0.080 4.717 4.640 -0.004 0.000 0.224 341 D C 0.602 176.836 176.300 -0.110 0.000 1.029 341 D CA 0.980 54.912 54.000 -0.114 0.000 0.879 341 D CB 0.212 40.967 40.800 -0.075 0.000 0.906 341 D HN 0.527 nan 8.370 nan 0.000 0.528 342 G N 1.953 110.668 108.800 -0.140 0.000 2.368 342 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.290 342 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.290 342 G C 0.324 175.212 174.900 -0.019 0.000 1.098 342 G CA -0.254 44.785 45.100 -0.102 0.000 1.073 342 G HN 0.143 nan 8.290 nan 0.000 0.511 343 K N 0.197 120.591 120.400 -0.009 0.000 2.860 343 K HA 0.186 4.504 4.320 -0.004 0.000 0.204 343 K C 1.773 178.365 176.600 -0.013 0.000 1.127 343 K CA 0.502 56.765 56.287 -0.039 0.000 1.050 343 K CB 0.266 32.742 32.500 -0.041 0.000 0.745 343 K HN 0.620 nan 8.250 nan 0.000 0.459 344 T N -3.007 111.591 114.554 0.073 0.000 2.985 344 T HA 0.049 4.397 4.350 -0.004 0.000 0.266 344 T C 1.507 176.305 174.700 0.162 0.000 1.076 344 T CA 1.411 63.632 62.100 0.201 0.000 1.135 344 T CB 0.135 69.183 68.868 0.300 0.000 0.890 344 T HN 0.387 nan 8.240 nan 0.000 0.480 345 G N 0.168 108.980 108.800 0.020 0.000 2.259 345 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.217 345 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.217 345 G C -0.178 174.871 174.900 0.249 0.000 1.001 345 G CA -0.220 44.825 45.100 -0.091 0.000 0.627 345 G HN 0.571 nan 8.290 nan 0.000 0.501 346 Y N 1.545 122.014 120.300 0.282 0.000 2.477 346 Y HA 0.458 5.006 4.550 -0.004 0.000 0.349 346 Y C -0.958 175.150 175.900 0.347 0.000 0.977 346 Y CA -1.795 56.541 58.100 0.392 0.000 1.214 346 Y CB 1.473 40.048 38.460 0.192 0.000 1.124 346 Y HN -0.002 nan 8.280 nan 0.000 0.521 347 P HA -0.296 nan 4.420 nan 0.000 0.218 347 P C 1.715 179.154 177.300 0.233 0.000 1.154 347 P CA 1.877 65.105 63.100 0.214 0.000 0.872 347 P CB 0.029 31.706 31.700 -0.038 0.000 0.790 348 W N 0.019 121.362 121.300 0.071 0.000 2.354 348 W HA -0.199 4.459 4.660 -0.004 0.000 0.315 348 W C 1.621 178.188 176.519 0.080 0.000 1.206 348 W CA 0.975 58.374 57.345 0.089 0.000 1.290 348 W CB -0.503 29.091 29.460 0.222 0.000 1.152 348 W HN -0.181 nan 8.180 nan 0.000 0.489 349 I N 1.354 121.955 120.570 0.052 0.000 2.179 349 I HA -0.286 3.881 4.170 -0.004 0.000 0.242 349 I C 1.994 178.018 176.117 -0.155 0.000 1.088 349 I CA 1.780 62.967 61.300 -0.188 0.000 1.357 349 I CB -1.709 36.096 38.000 -0.325 0.000 1.051 349 I HN -0.003 nan 8.210 nan 0.000 0.409 350 D N 1.058 121.452 120.400 -0.010 0.000 2.144 350 D HA -0.099 4.539 4.640 -0.004 0.000 0.199 350 D C 2.271 178.533 176.300 -0.064 0.000 0.984 350 D CA 1.470 55.468 54.000 -0.004 0.000 0.834 350 D CB -0.036 40.867 40.800 0.172 0.000 0.955 350 D HN 0.299 nan 8.370 nan 0.000 0.465 351 A N 0.792 123.597 122.820 -0.026 0.000 1.902 351 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 351 A C 2.373 179.826 177.584 -0.219 0.000 1.181 351 A CA 0.881 52.891 52.037 -0.044 0.000 0.623 351 A CB -0.660 18.431 19.000 0.151 0.000 0.818 351 A HN 0.185 nan 8.150 nan 0.000 0.443 352 I N -0.814 119.616 120.570 -0.234 0.000 2.202 352 I HA -0.246 3.921 4.170 -0.004 0.000 0.242 352 I C 2.458 178.330 176.117 -0.410 0.000 1.091 352 I CA 1.077 62.157 61.300 -0.367 0.000 1.368 352 I CB -0.312 37.368 38.000 -0.534 0.000 1.058 352 I HN 0.240 nan 8.210 nan 0.000 0.410 353 M N -0.016 119.368 119.600 -0.360 0.000 2.279 353 M HA -0.118 4.359 4.480 -0.004 0.000 0.264 353 M C 2.328 178.424 176.300 -0.340 0.000 1.062 353 M CA 1.374 56.444 55.300 -0.383 0.000 1.099 353 M CB -0.996 31.338 32.600 -0.443 0.000 1.394 353 M HN 0.118 nan 8.290 nan 0.000 0.426 354 V N -0.320 119.395 119.914 -0.331 0.000 2.591 354 V HA -0.217 3.901 4.120 -0.004 0.000 0.249 354 V C 2.372 178.204 176.094 -0.437 0.000 1.053 354 V CA 1.455 63.583 62.300 -0.286 0.000 1.068 354 V CB -0.707 31.005 31.823 -0.186 0.000 0.689 354 V HN 0.511 nan 8.190 nan 0.000 0.462 355 Q N -0.302 119.007 119.800 -0.817 0.000 2.167 355 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 355 Q C 2.186 177.938 176.000 -0.413 0.000 0.970 355 Q CA 1.604 56.778 55.803 -1.048 0.000 0.855 355 Q CB -0.116 27.715 28.738 -1.513 0.000 0.911 355 Q HN 0.571 nan 8.270 nan 0.000 0.438 356 L N 0.534 121.538 121.223 -0.364 0.000 1.970 356 L HA -0.183 4.154 4.340 -0.004 0.000 0.212 356 L C 2.129 178.925 176.870 -0.122 0.000 1.071 356 L CA 1.703 56.388 54.840 -0.259 0.000 0.751 356 L CB -0.904 40.950 42.059 -0.343 0.000 0.889 356 L HN 0.404 nan 8.230 nan 0.000 0.432 357 L N -0.564 120.582 121.223 -0.128 0.000 2.083 357 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 357 L C 2.352 179.245 176.870 0.039 0.000 1.083 357 L CA 1.861 56.674 54.840 -0.046 0.000 0.752 357 L CB -0.671 41.352 42.059 -0.059 0.000 0.899 357 L HN 0.317 nan 8.230 nan 0.000 0.433 358 K N -2.546 117.906 120.400 0.087 0.000 2.202 358 K HA -0.060 4.257 4.320 -0.004 0.000 0.201 358 K C 1.714 178.570 176.600 0.427 0.000 1.051 358 K CA 1.059 57.495 56.287 0.247 0.000 0.977 358 K CB -0.089 32.606 32.500 0.325 0.000 0.792 358 K HN 0.284 nan 8.250 nan 0.000 0.469 359 W N 0.152 121.503 121.300 0.085 0.000 2.735 359 W HA 0.227 4.885 4.660 -0.004 0.000 0.264 359 W C 1.083 177.738 176.519 0.227 0.000 1.233 359 W CA 0.578 58.053 57.345 0.217 0.000 1.408 359 W CB -0.116 29.546 29.460 0.336 0.000 1.038 359 W HN 0.261 nan 8.180 nan 0.000 0.603 360 G N -0.424 108.569 108.800 0.323 0.000 2.160 360 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.251 360 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.251 360 G C -0.528 174.521 174.900 0.248 0.000 1.008 360 G CA 0.243 45.451 45.100 0.179 0.000 0.724 360 G HN 0.260 nan 8.290 nan 0.000 0.514 361 W N -0.911 120.454 121.300 0.108 0.000 3.571 361 W HA 0.684 5.341 4.660 -0.004 0.000 0.294 361 W C -1.120 175.428 176.519 0.048 0.000 1.257 361 W CA -1.083 56.303 57.345 0.067 0.000 1.206 361 W CB 0.959 30.505 29.460 0.144 0.000 1.325 361 W HN 0.194 nan 8.180 nan 0.000 0.546 362 M N 4.832 123.918 119.600 -0.857 0.000 2.520 362 M HA 0.256 4.734 4.480 -0.004 0.000 0.283 362 M C -0.285 175.152 176.300 -1.439 0.000 1.237 362 M CA -0.806 54.011 55.300 -0.803 0.000 0.885 362 M CB 1.778 34.060 32.600 -0.531 0.000 1.727 362 M HN 0.433 nan 8.290 nan 0.000 0.468 363 H N 0.768 119.289 119.070 -0.916 0.000 2.929 363 H HA -0.022 4.531 4.556 -0.004 0.000 0.358 363 H C 0.556 175.628 175.328 -0.425 0.000 1.111 363 H CA 1.237 56.948 56.048 -0.562 0.000 1.409 363 H CB 0.665 30.352 29.762 -0.126 0.000 1.373 363 H HN 0.863 nan 8.280 nan 0.000 0.610 364 H N 3.184 121.674 119.070 -0.967 0.000 2.321 364 H HA -0.182 4.372 4.556 -0.004 0.000 0.295 364 H C 1.912 176.995 175.328 -0.407 0.000 1.102 364 H CA 2.348 58.017 56.048 -0.630 0.000 1.266 364 H CB 0.152 29.538 29.762 -0.627 0.000 1.363 364 H HN 0.453 nan 8.280 nan 0.000 0.492 365 L N 0.260 121.340 121.223 -0.239 0.000 2.083 365 L HA -0.086 4.251 4.340 -0.004 0.000 0.209 365 L C 2.732 179.457 176.870 -0.242 0.000 1.083 365 L CA 1.799 56.492 54.840 -0.244 0.000 0.752 365 L CB -1.709 40.414 42.059 0.107 0.000 0.899 365 L HN 0.492 nan 8.230 nan 0.000 0.433 366 A N -0.559 122.157 122.820 -0.173 0.000 1.877 366 A HA -0.217 4.101 4.320 -0.004 0.000 0.216 366 A C 2.418 179.816 177.584 -0.310 0.000 1.186 366 A CA 1.448 53.302 52.037 -0.305 0.000 0.620 366 A CB -0.430 18.331 19.000 -0.399 0.000 0.822 366 A HN 0.378 nan 8.150 nan 0.000 0.443 367 R N -1.325 118.986 120.500 -0.314 0.000 2.127 367 R HA -0.139 4.199 4.340 -0.004 0.000 0.238 367 R C 2.148 178.286 176.300 -0.270 0.000 1.134 367 R CA 1.392 57.367 56.100 -0.208 0.000 0.975 367 R CB -0.620 29.531 30.300 -0.249 0.000 0.865 367 R HN 0.720 nan 8.270 nan 0.000 0.447 368 H N -0.030 118.702 119.070 -0.564 0.000 2.267 368 H HA -0.160 4.394 4.556 -0.004 0.000 0.297 368 H C 2.409 177.413 175.328 -0.539 0.000 1.080 368 H CA 1.688 57.361 56.048 -0.626 0.000 1.278 368 H CB 0.025 29.304 29.762 -0.805 0.000 1.365 368 H HN 0.268 nan 8.280 nan 0.000 0.489 369 C N 0.406 119.411 119.300 -0.492 0.000 2.388 369 C HA -0.172 4.285 4.460 -0.004 0.000 0.277 369 C C 3.041 178.022 174.990 -0.015 0.000 1.210 369 C CA 1.451 60.283 59.018 -0.310 0.000 1.743 369 C CB -1.173 26.460 27.740 -0.179 0.000 2.047 369 C HN 0.593 nan 8.230 nan 0.000 0.458 370 V N 0.469 120.395 119.914 0.021 0.000 2.626 370 V HA -0.005 4.112 4.120 -0.004 0.000 0.252 370 V C 2.337 178.662 176.094 0.385 0.000 1.067 370 V CA 2.114 64.615 62.300 0.336 0.000 1.081 370 V CB -1.396 30.649 31.823 0.369 0.000 0.686 370 V HN 0.460 nan 8.190 nan 0.000 0.468 371 A N -0.708 122.093 122.820 -0.031 0.000 1.970 371 A HA -0.139 4.178 4.320 -0.004 0.000 0.216 371 A C 2.385 179.840 177.584 -0.214 0.000 1.170 371 A CA 1.567 53.339 52.037 -0.442 0.000 0.645 371 A CB -1.087 17.187 19.000 -1.210 0.000 0.816 371 A HN 0.680 nan 8.150 nan 0.000 0.447 372 C N -1.604 117.647 119.300 -0.082 0.000 2.489 372 C HA -0.041 4.417 4.460 -0.004 0.000 0.279 372 C C 2.381 177.442 174.990 0.118 0.000 1.266 372 C CA 1.153 60.203 59.018 0.054 0.000 1.707 372 C CB -1.461 26.411 27.740 0.220 0.000 2.059 372 C HN 0.650 nan 8.230 nan 0.000 0.481 373 F N 1.089 121.062 119.950 0.037 0.000 2.120 373 F HA -0.124 4.400 4.527 -0.004 0.000 0.300 373 F C 2.067 177.837 175.800 -0.050 0.000 1.095 373 F CA 1.970 59.996 58.000 0.043 0.000 1.249 373 F CB -0.497 38.558 39.000 0.092 0.000 0.995 373 F HN 0.220 nan 8.300 nan 0.000 0.480 374 L N 0.037 121.188 121.223 -0.121 0.000 2.109 374 L HA -0.080 4.258 4.340 -0.004 0.000 0.207 374 L C 1.893 178.527 176.870 -0.392 0.000 1.086 374 L CA 2.192 56.713 54.840 -0.531 0.000 0.760 374 L CB -1.349 39.985 42.059 -1.208 0.000 0.910 374 L HN 0.485 nan 8.230 nan 0.000 0.437 375 T N -0.981 113.423 114.554 -0.250 0.000 2.757 375 T HA 0.016 4.363 4.350 -0.004 0.000 0.179 375 T C 1.432 176.162 174.700 0.051 0.000 0.705 375 T CA 0.212 62.143 62.100 -0.281 0.000 1.952 375 T CB -0.384 68.233 68.868 -0.418 0.000 2.670 375 T HN 0.264 nan 8.240 nan 0.000 0.404 376 R N 1.574 122.200 120.500 0.209 0.000 2.328 376 R HA 0.440 4.778 4.340 -0.004 0.000 0.206 376 R C 1.749 178.212 176.300 0.272 0.000 0.990 376 R CA 0.767 57.111 56.100 0.408 0.000 1.085 376 R CB -1.012 29.532 30.300 0.407 0.000 0.998 376 R HN 0.575 nan 8.270 nan 0.000 0.484 377 G N -0.090 108.813 108.800 0.171 0.000 2.570 377 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.209 377 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.209 377 G C 0.306 175.259 174.900 0.089 0.000 1.168 377 G CA 0.530 45.726 45.100 0.160 0.000 0.831 377 G HN 0.353 nan 8.290 nan 0.000 0.564 378 D N -0.945 119.399 120.400 -0.093 0.000 2.829 378 D HA 0.141 4.779 4.640 -0.004 0.000 0.250 378 D C 2.311 178.476 176.300 -0.224 0.000 1.304 378 D CA -0.260 53.605 54.000 -0.225 0.000 1.197 378 D CB -0.031 40.427 40.800 -0.570 0.000 1.501 378 D HN 0.115 nan 8.370 nan 0.000 0.424 379 L N -0.132 120.868 121.223 -0.371 0.000 2.156 379 L HA 0.136 4.474 4.340 -0.004 0.000 0.208 379 L C 0.380 177.290 176.870 0.066 0.000 1.095 379 L CA 0.463 55.188 54.840 -0.191 0.000 0.770 379 L CB -0.118 41.773 42.059 -0.279 0.000 0.914 379 L HN 0.074 nan 8.230 nan 0.000 0.439 380 F N -0.067 119.831 119.950 -0.087 0.000 3.074 380 F HA -0.233 4.292 4.527 -0.004 0.000 0.289 380 F C 0.373 176.250 175.800 0.127 0.000 0.863 380 F CA -0.201 57.866 58.000 0.111 0.000 1.121 380 F CB -0.971 38.084 39.000 0.092 0.000 1.169 380 F HN -0.130 nan 8.300 nan 0.000 0.570 381 I N 0.965 121.465 120.570 -0.116 0.000 2.581 381 I HA 0.080 4.248 4.170 -0.004 0.000 0.288 381 I C 1.509 177.361 176.117 -0.441 0.000 1.047 381 I CA -0.214 60.968 61.300 -0.196 0.000 1.374 381 I CB 0.272 38.115 38.000 -0.262 0.000 1.423 381 I HN 0.030 nan 8.210 nan 0.000 0.549 382 H N 6.478 125.271 119.070 -0.462 0.000 3.094 382 H HA -0.115 4.439 4.556 -0.004 0.000 0.320 382 H C 0.893 175.667 175.328 -0.924 0.000 1.000 382 H CA 0.488 56.047 56.048 -0.815 0.000 1.413 382 H CB 0.655 30.102 29.762 -0.525 0.000 1.405 382 H HN 0.635 nan 8.280 nan 0.000 0.586 383 W N 4.449 125.151 121.300 -0.997 0.000 2.392 383 W HA -0.104 4.553 4.660 -0.004 0.000 0.279 383 W C 1.016 177.173 176.519 -0.604 0.000 1.225 383 W CA 0.610 57.538 57.345 -0.696 0.000 1.233 383 W CB -0.467 28.699 29.460 -0.490 0.000 1.122 383 W HN 0.616 nan 8.180 nan 0.000 0.561 384 E N 0.683 120.428 120.200 -0.758 0.000 2.267 384 E HA -0.211 4.137 4.350 -0.004 0.000 0.197 384 E C 2.337 178.584 176.600 -0.590 0.000 0.998 384 E CA 1.359 57.286 56.400 -0.789 0.000 0.830 384 E CB -0.088 28.997 29.700 -1.026 0.000 0.751 384 E HN 0.307 nan 8.360 nan 0.000 0.491 385 Q N -0.523 118.942 119.800 -0.559 0.000 2.096 385 Q HA -0.046 4.292 4.340 -0.004 0.000 0.197 385 Q C 2.384 178.076 176.000 -0.514 0.000 0.964 385 Q CA 1.373 56.919 55.803 -0.428 0.000 0.838 385 Q CB -0.508 28.030 28.738 -0.334 0.000 0.906 385 Q HN 0.357 nan 8.270 nan 0.000 0.444 386 G N 1.534 109.763 108.800 -0.950 0.000 2.408 386 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 386 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 386 G C 1.597 175.603 174.900 -1.490 0.000 1.150 386 G CA 0.413 44.711 45.100 -1.337 0.000 0.776 386 G HN 0.143 nan 8.290 nan 0.000 0.542 387 R N 1.109 120.557 120.500 -1.754 0.000 2.083 387 R HA -0.108 4.230 4.340 -0.004 0.000 0.237 387 R C 1.923 178.010 176.300 -0.355 0.000 1.137 387 R CA 1.983 57.414 56.100 -1.115 0.000 0.951 387 R CB -0.799 29.135 30.300 -0.609 0.000 0.851 387 R HN 0.207 nan 8.270 nan 0.000 0.434 388 D N -0.058 120.175 120.400 -0.279 0.000 2.144 388 D HA -0.105 4.533 4.640 -0.004 0.000 0.199 388 D C 2.016 178.341 176.300 0.041 0.000 0.984 388 D CA 1.087 55.039 54.000 -0.079 0.000 0.834 388 D CB -0.116 40.632 40.800 -0.086 0.000 0.955 388 D HN 0.069 nan 8.370 nan 0.000 0.465 389 V N 0.642 120.602 119.914 0.077 0.000 2.295 389 V HA -0.224 3.893 4.120 -0.004 0.000 0.246 389 V C 2.177 178.469 176.094 0.331 0.000 1.049 389 V CA 1.200 63.634 62.300 0.224 0.000 1.024 389 V CB -0.492 31.546 31.823 0.358 0.000 0.648 389 V HN 0.059 nan 8.190 nan 0.000 0.447 390 F N 0.677 120.698 119.950 0.118 0.000 2.134 390 F HA -0.139 4.386 4.527 -0.004 0.000 0.299 390 F C 2.545 178.411 175.800 0.110 0.000 1.097 390 F CA 1.646 59.749 58.000 0.172 0.000 1.264 390 F CB -0.767 38.467 39.000 0.389 0.000 1.001 390 F HN 0.256 nan 8.300 nan 0.000 0.479 391 E N 0.663 121.031 120.200 0.280 0.000 2.130 391 E HA -0.270 4.077 4.350 -0.004 0.000 0.196 391 E C 2.196 178.880 176.600 0.140 0.000 0.998 391 E CA 1.745 58.256 56.400 0.185 0.000 0.806 391 E CB -0.043 29.745 29.700 0.148 0.000 0.738 391 E HN 0.517 nan 8.360 nan 0.000 0.459 392 R N -0.846 119.729 120.500 0.125 0.000 2.265 392 R HA 0.047 4.384 4.340 -0.004 0.000 0.194 392 R C 1.888 178.233 176.300 0.076 0.000 0.931 392 R CA 0.053 56.211 56.100 0.097 0.000 1.032 392 R CB 0.017 30.365 30.300 0.081 0.000 0.980 392 R HN 0.100 nan 8.270 nan 0.000 0.497 393 L N 1.460 122.724 121.223 0.068 0.000 2.168 393 L HA 0.239 4.577 4.340 -0.004 0.000 0.203 393 L C 0.906 177.772 176.870 -0.005 0.000 1.078 393 L CA 0.836 55.688 54.840 0.020 0.000 0.780 393 L CB -0.372 41.678 42.059 -0.014 0.000 0.939 393 L HN 0.113 nan 8.230 nan 0.000 0.451 394 L N 0.980 122.186 121.223 -0.029 0.000 2.499 394 L HA -0.031 4.306 4.340 -0.004 0.000 0.273 394 L C 1.629 178.504 176.870 0.009 0.000 1.195 394 L CA 0.069 54.883 54.840 -0.045 0.000 0.882 394 L CB 0.365 42.381 42.059 -0.071 0.000 1.133 394 L HN 0.229 nan 8.230 nan 0.000 0.483 395 I N -1.140 119.435 120.570 0.008 0.000 3.428 395 I HA -0.052 4.116 4.170 -0.004 0.000 0.286 395 I C 0.644 176.693 176.117 -0.113 0.000 1.287 395 I CA 0.485 61.752 61.300 -0.053 0.000 1.396 395 I CB -0.273 37.635 38.000 -0.152 0.000 1.062 395 I HN 0.666 nan 8.210 nan 0.000 0.471 396 D N 0.131 120.498 120.400 -0.054 0.000 2.501 396 D HA 0.077 4.714 4.640 -0.004 0.000 0.226 396 D C 0.649 176.939 176.300 -0.017 0.000 1.198 396 D CA -0.362 53.608 54.000 -0.050 0.000 0.830 396 D CB -0.058 40.761 40.800 0.031 0.000 1.014 396 D HN 0.117 nan 8.370 nan 0.000 0.496 397 S N 0.793 116.491 115.700 -0.004 0.000 2.737 397 S HA 0.024 4.491 4.470 -0.004 0.000 0.315 397 S C -0.426 174.193 174.600 0.032 0.000 1.236 397 S CA -0.023 58.203 58.200 0.044 0.000 1.093 397 S CB 0.013 63.256 63.200 0.072 0.000 0.832 397 S HN 0.374 nan 8.310 nan 0.000 0.507 398 D N 4.192 124.644 120.400 0.086 0.000 2.757 398 D HA 0.115 4.753 4.640 -0.004 0.000 0.249 398 D C 0.470 176.863 176.300 0.155 0.000 1.168 398 D CA -0.723 53.349 54.000 0.121 0.000 0.870 398 D CB 0.701 41.583 40.800 0.136 0.000 1.411 398 D HN 0.693 nan 8.370 nan 0.000 0.525 399 W N 4.659 125.975 121.300 0.028 0.000 2.311 399 W HA -0.229 4.429 4.660 -0.002 0.000 0.326 399 W C 1.889 178.445 176.519 0.062 0.000 1.239 399 W CA 2.982 60.365 57.345 0.063 0.000 1.258 399 W CB -0.417 29.085 29.460 0.070 0.000 1.165 399 W HN 0.584 nan 8.180 nan 0.000 0.466 400 A N 0.240 123.056 122.820 -0.007 0.000 1.865 400 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 400 A C 2.067 179.527 177.584 -0.207 0.000 1.191 400 A CA 2.387 54.238 52.037 -0.310 0.000 0.623 400 A CB -1.177 17.432 19.000 -0.651 0.000 0.826 400 A HN 0.424 nan 8.150 nan 0.000 0.444 401 I N -0.454 119.997 120.570 -0.198 0.000 2.142 401 I HA -0.257 3.910 4.170 -0.004 0.000 0.240 401 I C 2.476 178.420 176.117 -0.289 0.000 1.078 401 I CA 1.766 62.923 61.300 -0.238 0.000 1.343 401 I CB -0.530 37.437 38.000 -0.055 0.000 1.046 401 I HN 0.394 nan 8.210 nan 0.000 0.405 402 N N 1.290 119.937 118.700 -0.088 0.000 2.120 402 N HA -0.186 4.552 4.740 -0.004 0.000 0.188 402 N C 1.594 177.151 175.510 0.077 0.000 1.024 402 N CA 1.549 54.634 53.050 0.059 0.000 0.852 402 N CB -0.197 38.401 38.487 0.185 0.000 1.003 402 N HN 0.232 nan 8.380 nan 0.000 0.424 403 N N -0.323 118.339 118.700 -0.064 0.000 2.142 403 N HA -0.059 4.679 4.740 -0.004 0.000 0.186 403 N C 1.689 177.076 175.510 -0.205 0.000 1.023 403 N CA 1.257 54.236 53.050 -0.117 0.000 0.852 403 N CB -0.671 37.615 38.487 -0.335 0.000 0.998 403 N HN 0.376 nan 8.380 nan 0.000 0.424 404 G N 1.712 110.446 108.800 -0.109 0.000 2.446 404 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.217 404 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.217 404 G C 1.539 176.354 174.900 -0.142 0.000 1.168 404 G CA 0.519 45.648 45.100 0.050 0.000 0.771 404 G HN 0.309 nan 8.290 nan 0.000 0.551 405 N N -0.240 118.161 118.700 -0.499 0.000 2.244 405 N HA -0.083 4.655 4.740 -0.004 0.000 0.183 405 N C 1.925 177.238 175.510 -0.329 0.000 1.016 405 N CA 0.799 53.591 53.050 -0.429 0.000 0.866 405 N CB -0.201 37.967 38.487 -0.532 0.000 0.980 405 N HN 0.529 nan 8.380 nan 0.000 0.430 406 W N 1.305 122.428 121.300 -0.295 0.000 2.436 406 W HA 0.132 4.789 4.660 -0.004 0.000 0.284 406 W C 2.351 178.557 176.519 -0.521 0.000 1.225 406 W CA 0.411 57.551 57.345 -0.342 0.000 1.271 406 W CB -0.152 29.173 29.460 -0.224 0.000 1.114 406 W HN 0.013 nan 8.180 nan 0.000 0.559 407 M N -1.385 117.965 119.600 -0.417 0.000 2.319 407 M HA -0.171 4.307 4.480 -0.004 0.000 0.265 407 M C 2.004 178.226 176.300 -0.129 0.000 1.068 407 M CA 1.129 56.052 55.300 -0.628 0.000 1.118 407 M CB -0.553 31.673 32.600 -0.624 0.000 1.395 407 M HN 0.198 nan 8.290 nan 0.000 0.435 408 W N 1.162 122.418 121.300 -0.073 0.000 2.408 408 W HA -0.126 4.532 4.660 -0.004 0.000 0.311 408 W C 1.592 178.026 176.519 -0.142 0.000 1.190 408 W CA 0.947 58.314 57.345 0.036 0.000 1.321 408 W CB -0.307 29.175 29.460 0.035 0.000 1.143 408 W HN 0.065 nan 8.180 nan 0.000 0.501 409 L N 1.721 122.962 121.223 0.030 0.000 2.362 409 L HA -0.136 4.202 4.340 -0.004 0.000 0.219 409 L C 2.191 179.017 176.870 -0.073 0.000 1.134 409 L CA 2.028 56.766 54.840 -0.170 0.000 0.807 409 L CB -1.714 40.023 42.059 -0.538 0.000 0.927 409 L HN 0.137 nan 8.230 nan 0.000 0.447 410 S N -3.073 112.586 115.700 -0.068 0.000 2.577 410 S HA -0.013 4.455 4.470 -0.004 0.000 0.219 410 S C 1.136 175.842 174.600 0.177 0.000 0.962 410 S CA -0.172 58.032 58.200 0.007 0.000 0.921 410 S CB -0.654 62.432 63.200 -0.189 0.000 0.789 410 S HN 0.378 nan 8.310 nan 0.000 0.497 411 C N 1.743 121.132 119.300 0.148 0.000 4.114 411 C HA -0.161 4.296 4.460 -0.004 0.000 0.300 411 C C 1.756 176.850 174.990 0.173 0.000 1.423 411 C CA 0.732 59.859 59.018 0.183 0.000 2.034 411 C CB -3.186 24.761 27.740 0.345 0.000 1.299 411 C HN 0.731 nan 8.230 nan 0.000 0.727 412 S N -1.439 114.263 115.700 0.003 0.000 2.492 412 S HA 0.238 4.705 4.470 -0.004 0.000 0.218 412 S C 0.585 175.106 174.600 -0.131 0.000 1.016 412 S CA 0.923 59.118 58.200 -0.008 0.000 0.916 412 S CB 0.463 63.577 63.200 -0.144 0.000 0.791 412 S HN 0.810 nan 8.310 nan 0.000 0.513 413 S N -1.713 113.800 115.700 -0.311 0.000 2.587 413 S HA 0.524 4.992 4.470 -0.004 0.000 0.269 413 S C -0.918 173.315 174.600 -0.612 0.000 1.154 413 S CA -0.558 57.350 58.200 -0.488 0.000 0.824 413 S CB 0.177 62.956 63.200 -0.702 0.000 1.118 413 S HN 0.137 nan 8.310 nan 0.000 0.462 414 F N -0.348 119.381 119.950 -0.369 0.000 2.563 414 F HA -0.190 4.334 4.527 -0.004 0.000 0.667 414 F C -0.041 175.216 175.800 -0.904 0.000 0.490 414 F CA 1.824 59.569 58.000 -0.425 0.000 0.776 414 F CB -1.235 37.593 39.000 -0.287 0.000 1.646 414 F HN 0.579 nan 8.300 nan 0.000 0.262 415 F N -0.442 118.718 119.950 -1.316 0.000 2.547 415 F HA 0.616 5.141 4.527 -0.004 0.000 0.316 415 F C -0.416 174.809 175.800 -0.959 0.000 1.121 415 F CA -1.130 56.230 58.000 -1.066 0.000 0.911 415 F CB 1.203 39.430 39.000 -1.289 0.000 1.179 415 F HN 0.044 nan 8.300 nan 0.000 0.443 416 Y N 2.701 122.623 120.300 -0.630 0.000 2.738 416 Y HA 0.256 4.803 4.550 -0.004 0.000 0.249 416 Y C 0.137 175.811 175.900 -0.376 0.000 1.157 416 Y CA -0.404 57.572 58.100 -0.206 0.000 1.189 416 Y CB 0.218 38.741 38.460 0.106 0.000 1.262 416 Y HN 0.479 nan 8.280 nan 0.000 0.554 417 Q N 1.489 120.755 119.800 -0.890 0.000 3.247 417 Q HA 0.124 4.462 4.340 -0.004 0.000 0.326 417 Q C 0.538 176.348 176.000 -0.317 0.000 1.402 417 Q CA -0.340 55.100 55.803 -0.604 0.000 0.994 417 Q CB -0.531 27.875 28.738 -0.553 0.000 1.647 417 Q HN 0.667 nan 8.270 nan 0.000 0.523 418 F N -0.106 119.748 119.950 -0.159 0.000 2.664 418 F HA -0.101 4.424 4.527 -0.004 0.000 0.297 418 F C 1.119 176.904 175.800 -0.024 0.000 1.164 418 F CA 0.330 58.307 58.000 -0.039 0.000 1.472 418 F CB -0.314 38.612 39.000 -0.123 0.000 1.108 418 F HN 0.238 nan 8.300 nan 0.000 0.596 419 N N 1.086 119.593 118.700 -0.322 0.000 2.336 419 N HA -0.049 4.689 4.740 -0.004 0.000 0.189 419 N C 0.314 175.791 175.510 -0.054 0.000 1.113 419 N CA 0.041 52.986 53.050 -0.174 0.000 0.858 419 N CB -0.337 37.961 38.487 -0.315 0.000 0.970 419 N HN 0.463 nan 8.380 nan 0.000 0.471 420 R N 1.249 121.748 120.500 -0.002 0.000 2.522 420 R HA 0.365 4.702 4.340 -0.004 0.000 0.290 420 R C -0.889 175.391 176.300 -0.034 0.000 1.216 420 R CA -0.282 55.822 56.100 0.008 0.000 1.250 420 R CB -0.084 30.278 30.300 0.103 0.000 1.143 420 R HN 0.096 nan 8.270 nan 0.000 0.553 421 I N 4.071 124.628 120.570 -0.021 0.000 2.377 421 I HA 0.230 4.398 4.170 -0.004 0.000 0.293 421 I C -0.348 175.756 176.117 -0.022 0.000 0.987 421 I CA -1.065 60.246 61.300 0.019 0.000 1.185 421 I CB 1.201 39.297 38.000 0.160 0.000 1.341 421 I HN 0.375 nan 8.210 nan 0.000 0.455 422 Y N 3.410 123.762 120.300 0.087 0.000 2.397 422 Y HA 0.089 4.636 4.550 -0.004 0.000 0.335 422 Y C 0.979 176.920 175.900 0.069 0.000 1.213 422 Y CA 0.270 58.366 58.100 -0.007 0.000 1.391 422 Y CB 0.874 39.228 38.460 -0.178 0.000 1.293 422 Y HN 0.437 nan 8.280 nan 0.000 0.557 423 S N 3.723 119.565 115.700 0.238 0.000 2.422 423 S HA 0.317 4.784 4.470 -0.004 0.000 0.308 423 S C -1.928 172.709 174.600 0.062 0.000 1.097 423 S CA -1.729 56.482 58.200 0.018 0.000 1.099 423 S CB 0.839 64.123 63.200 0.139 0.000 0.976 423 S HN 0.392 nan 8.310 nan 0.000 0.471 424 P HA -0.052 nan 4.420 nan 0.000 0.221 424 P C 0.739 178.256 177.300 0.360 0.000 1.145 424 P CA 1.068 64.218 63.100 0.084 0.000 0.795 424 P CB 0.109 31.552 31.700 -0.428 0.000 0.775 425 I N -1.320 119.436 120.570 0.309 0.000 2.499 425 I HA -0.102 4.065 4.170 -0.004 0.000 0.243 425 I C 2.219 178.404 176.117 0.113 0.000 1.085 425 I CA 1.500 63.023 61.300 0.372 0.000 1.422 425 I CB -0.794 37.438 38.000 0.385 0.000 1.165 425 I HN -0.048 nan 8.210 nan 0.000 0.440 426 S N 0.434 116.160 115.700 0.045 0.000 2.496 426 S HA -0.030 4.438 4.470 -0.004 0.000 0.224 426 S C 1.930 176.433 174.600 -0.162 0.000 0.996 426 S CA 0.138 58.275 58.200 -0.104 0.000 0.927 426 S CB -0.656 62.532 63.200 -0.020 0.000 0.774 426 S HN 0.340 nan 8.310 nan 0.000 0.524 427 F N 3.304 123.141 119.950 -0.189 0.000 2.075 427 F HA 0.128 4.653 4.527 -0.004 0.000 0.297 427 F C 2.463 178.017 175.800 -0.411 0.000 1.113 427 F CA 1.379 59.278 58.000 -0.168 0.000 1.218 427 F CB -1.045 37.986 39.000 0.052 0.000 0.984 427 F HN 0.302 nan 8.300 nan 0.000 0.472 428 G N 0.042 108.290 108.800 -0.921 0.000 2.442 428 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.219 428 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.219 428 G C 1.736 176.224 174.900 -0.686 0.000 1.141 428 G CA 0.957 45.261 45.100 -1.325 0.000 0.763 428 G HN 0.354 nan 8.290 nan 0.000 0.554 429 K N 0.350 120.213 120.400 -0.894 0.000 2.103 429 K HA -0.123 4.195 4.320 -0.004 0.000 0.207 429 K C 2.356 178.664 176.600 -0.487 0.000 1.048 429 K CA 1.257 57.109 56.287 -0.723 0.000 0.930 429 K CB -0.166 31.900 32.500 -0.722 0.000 0.716 429 K HN 0.309 nan 8.250 nan 0.000 0.444 430 K N 0.190 120.234 120.400 -0.595 0.000 2.293 430 K HA -0.217 4.101 4.320 -0.004 0.000 0.204 430 K C 0.943 177.050 176.600 -0.822 0.000 1.045 430 K CA 1.652 57.487 56.287 -0.753 0.000 0.933 430 K CB 0.063 31.912 32.500 -1.085 0.000 0.736 430 K HN 0.267 nan 8.250 nan 0.000 0.463 431 Y N -1.986 118.107 120.300 -0.346 0.000 2.585 431 Y HA 0.222 4.770 4.550 -0.004 0.000 0.272 431 Y C 0.310 176.140 175.900 -0.116 0.000 1.119 431 Y CA -0.610 57.362 58.100 -0.213 0.000 1.255 431 Y CB 0.710 39.048 38.460 -0.203 0.000 1.284 431 Y HN -0.062 nan 8.280 nan 0.000 0.499 432 D N 1.017 121.456 120.400 0.065 0.000 2.513 432 D HA 0.222 4.859 4.640 -0.004 0.000 0.295 432 D C -2.153 174.217 176.300 0.117 0.000 1.202 432 D CA -2.300 51.779 54.000 0.131 0.000 0.849 432 D CB 0.991 41.944 40.800 0.256 0.000 1.116 432 D HN -0.024 nan 8.370 nan 0.000 0.502 433 P HA -0.105 nan 4.420 nan 0.000 0.216 433 P C 0.631 177.986 177.300 0.091 0.000 1.150 433 P CA 0.876 63.956 63.100 -0.034 0.000 0.837 433 P CB 0.687 32.334 31.700 -0.088 0.000 0.786 434 D N -0.516 119.943 120.400 0.098 0.000 2.219 434 D HA 0.055 4.692 4.640 -0.004 0.000 0.205 434 D C 1.463 177.860 176.300 0.161 0.000 0.970 434 D CA 1.576 55.639 54.000 0.105 0.000 0.851 434 D CB -0.805 40.044 40.800 0.083 0.000 0.943 434 D HN 0.244 nan 8.370 nan 0.000 0.488 435 G N 0.589 109.535 108.800 0.242 0.000 2.204 435 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.244 435 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.244 435 G C 0.979 175.984 174.900 0.175 0.000 1.062 435 G CA 0.439 45.668 45.100 0.215 0.000 0.798 435 G HN 0.298 nan 8.290 nan 0.000 0.496 436 K N -1.304 119.234 120.400 0.230 0.000 2.032 436 K HA -0.140 4.177 4.320 -0.004 0.000 0.209 436 K C 1.985 178.748 176.600 0.271 0.000 1.048 436 K CA 1.672 58.109 56.287 0.251 0.000 0.927 436 K CB -0.150 32.524 32.500 0.290 0.000 0.712 436 K HN 0.524 nan 8.250 nan 0.000 0.441 437 Y N 1.985 122.415 120.300 0.218 0.000 2.097 437 Y HA -0.261 4.287 4.550 -0.004 0.000 0.282 437 Y C 1.982 177.866 175.900 -0.027 0.000 1.152 437 Y CA 1.528 59.660 58.100 0.054 0.000 1.136 437 Y CB -0.220 38.432 38.460 0.320 0.000 0.975 437 Y HN -0.055 nan 8.280 nan 0.000 0.498 438 I N 0.127 120.856 120.570 0.264 0.000 2.099 438 I HA -0.396 3.771 4.170 -0.004 0.000 0.239 438 I C 2.526 178.602 176.117 -0.069 0.000 1.066 438 I CA 1.910 63.260 61.300 0.083 0.000 1.324 438 I CB -0.547 37.443 38.000 -0.017 0.000 1.037 438 I HN 0.215 nan 8.210 nan 0.000 0.401 439 R N -0.412 120.055 120.500 -0.055 0.000 2.103 439 R HA -0.269 4.068 4.340 -0.004 0.000 0.242 439 R C 2.350 178.558 176.300 -0.152 0.000 1.142 439 R CA 2.085 58.138 56.100 -0.079 0.000 0.960 439 R CB -0.808 29.481 30.300 -0.019 0.000 0.858 439 R HN 0.485 nan 8.270 nan 0.000 0.439 440 H N -0.187 118.664 119.070 -0.364 0.000 2.293 440 H HA -0.121 4.432 4.556 -0.004 0.000 0.300 440 H C 1.452 176.390 175.328 -0.650 0.000 1.082 440 H CA 2.007 57.691 56.048 -0.607 0.000 1.308 440 H CB -0.057 28.986 29.762 -1.199 0.000 1.375 440 H HN 0.086 nan 8.280 nan 0.000 0.495 441 F N -0.384 119.319 119.950 -0.411 0.000 2.615 441 F HA 0.179 4.704 4.527 -0.004 0.000 0.297 441 F C 0.641 176.287 175.800 -0.257 0.000 1.124 441 F CA 0.439 58.211 58.000 -0.381 0.000 1.451 441 F CB 0.332 39.028 39.000 -0.508 0.000 1.103 441 F HN 0.066 nan 8.300 nan 0.000 0.569 442 L N 2.315 123.493 121.223 -0.075 0.000 2.679 442 L HA 0.248 4.586 4.340 -0.004 0.000 0.238 442 L C -1.520 175.288 176.870 -0.104 0.000 1.330 442 L CA -1.175 53.626 54.840 -0.066 0.000 0.935 442 L CB 0.702 42.716 42.059 -0.076 0.000 1.243 442 L HN -0.190 nan 8.230 nan 0.000 0.484 443 P HA -0.173 nan 4.420 nan 0.000 0.226 443 P C 1.526 178.785 177.300 -0.069 0.000 1.146 443 P CA 0.818 63.857 63.100 -0.102 0.000 0.773 443 P CB 0.608 32.242 31.700 -0.110 0.000 0.772 444 V N -0.387 119.496 119.914 -0.052 0.000 2.594 444 V HA -0.128 3.990 4.120 -0.004 0.000 0.253 444 V C 1.997 178.051 176.094 -0.066 0.000 1.069 444 V CA 1.440 63.724 62.300 -0.028 0.000 1.082 444 V CB -0.759 31.083 31.823 0.031 0.000 0.680 444 V HN 0.029 nan 8.190 nan 0.000 0.469 445 L N -0.132 121.015 121.223 -0.126 0.000 2.741 445 L HA 0.169 4.506 4.340 -0.004 0.000 0.237 445 L C 2.094 178.907 176.870 -0.094 0.000 1.178 445 L CA 0.190 54.939 54.840 -0.151 0.000 0.973 445 L CB -0.384 41.514 42.059 -0.269 0.000 1.255 445 L HN 0.249 nan 8.230 nan 0.000 0.498 446 K N 0.914 121.270 120.400 -0.073 0.000 2.077 446 K HA -0.251 4.067 4.320 -0.004 0.000 0.213 446 K C 0.659 177.241 176.600 -0.029 0.000 1.051 446 K CA 2.117 58.374 56.287 -0.051 0.000 0.929 446 K CB 0.135 32.608 32.500 -0.045 0.000 0.715 446 K HN 0.355 nan 8.250 nan 0.000 0.451 447 D N 0.047 120.432 120.400 -0.025 0.000 2.360 447 D HA -0.010 4.627 4.640 -0.004 0.000 0.210 447 D C 0.430 176.729 176.300 -0.001 0.000 1.047 447 D CA -0.081 53.913 54.000 -0.009 0.000 0.854 447 D CB 0.015 40.811 40.800 -0.008 0.000 0.936 447 D HN 0.164 nan 8.370 nan 0.000 0.514 448 M N 3.195 122.788 119.600 -0.011 0.000 2.260 448 M HA 0.085 4.563 4.480 -0.004 0.000 0.348 448 M C -2.382 173.948 176.300 0.050 0.000 1.342 448 M CA -1.310 53.996 55.300 0.010 0.000 1.040 448 M CB 0.429 33.019 32.600 -0.016 0.000 1.810 448 M HN -0.243 nan 8.290 nan 0.000 0.453 449 P HA 0.047 nan 4.420 nan 0.000 0.271 449 P C -0.574 176.789 177.300 0.106 0.000 1.220 449 P CA -0.071 63.098 63.100 0.114 0.000 0.768 449 P CB 0.285 32.085 31.700 0.167 0.000 0.848 450 K N 2.932 123.363 120.400 0.052 0.000 2.242 450 K HA -0.277 4.041 4.320 -0.004 0.000 0.206 450 K C 1.775 178.356 176.600 -0.032 0.000 1.045 450 K CA 1.562 57.871 56.287 0.036 0.000 0.930 450 K CB -0.593 31.924 32.500 0.028 0.000 0.726 450 K HN 0.370 nan 8.250 nan 0.000 0.462 451 Q N -0.323 119.393 119.800 -0.141 0.000 2.364 451 Q HA -0.159 4.179 4.340 -0.004 0.000 0.209 451 Q C 0.440 176.039 176.000 -0.669 0.000 0.977 451 Q CA 1.375 56.913 55.803 -0.441 0.000 0.885 451 Q CB 0.110 28.460 28.738 -0.646 0.000 0.941 451 Q HN 0.700 nan 8.270 nan 0.000 0.464 452 Y N -2.597 117.681 120.300 -0.036 0.000 2.499 452 Y HA 0.104 4.651 4.550 -0.004 0.000 0.253 452 Y C 1.262 177.117 175.900 -0.074 0.000 1.105 452 Y CA -0.512 57.536 58.100 -0.086 0.000 1.240 452 Y CB 0.240 38.636 38.460 -0.107 0.000 1.289 452 Y HN 0.016 nan 8.280 nan 0.000 0.534 453 I N 0.141 120.771 120.570 0.100 0.000 2.367 453 I HA -0.366 3.801 4.170 -0.004 0.000 0.256 453 I C 1.194 177.271 176.117 -0.068 0.000 1.132 453 I CA 2.082 63.388 61.300 0.009 0.000 1.397 453 I CB -0.216 37.790 38.000 0.010 0.000 1.074 453 I HN 0.244 nan 8.210 nan 0.000 0.435 454 Y N 0.714 120.997 120.300 -0.029 0.000 2.457 454 Y HA 0.216 4.764 4.550 -0.004 0.000 0.263 454 Y C 0.476 176.321 175.900 -0.092 0.000 1.164 454 Y CA 0.013 58.122 58.100 0.015 0.000 1.274 454 Y CB 0.149 38.612 38.460 0.005 0.000 1.097 454 Y HN 0.348 nan 8.280 nan 0.000 0.523 455 E N -0.609 119.476 120.200 -0.191 0.000 3.711 455 E HA 0.145 4.492 4.350 -0.004 0.000 0.267 455 E C -2.576 173.639 176.600 -0.641 0.000 1.198 455 E CA -1.322 54.522 56.400 -0.926 0.000 1.150 455 E CB 0.659 29.700 29.700 -1.098 0.000 1.297 455 E HN 0.046 nan 8.360 nan 0.000 0.399 456 P HA -0.193 nan 4.420 nan 0.000 0.218 456 P C 1.000 178.320 177.300 0.035 0.000 1.146 456 P CA 1.154 64.250 63.100 -0.007 0.000 0.813 456 P CB -0.282 31.480 31.700 0.102 0.000 0.778 457 W N 1.252 122.603 121.300 0.084 0.000 2.699 457 W HA 0.019 4.676 4.660 -0.004 0.000 0.249 457 W C 1.342 177.890 176.519 0.049 0.000 1.280 457 W CA 1.428 58.802 57.345 0.048 0.000 1.345 457 W CB -1.958 27.515 29.460 0.023 0.000 1.128 457 W HN -0.014 nan 8.180 nan 0.000 0.642 458 T N -2.101 112.274 114.554 -0.298 0.000 3.040 458 T HA 0.503 4.850 4.350 -0.004 0.000 0.250 458 T C 0.946 175.603 174.700 -0.070 0.000 1.058 458 T CA 0.103 62.139 62.100 -0.106 0.000 0.988 458 T CB -0.488 68.290 68.868 -0.150 0.000 0.993 458 T HN 0.232 nan 8.240 nan 0.000 0.519 459 A N 3.090 125.715 122.820 -0.325 0.000 2.454 459 A HA 0.557 4.875 4.320 -0.004 0.000 0.260 459 A C -2.427 174.859 177.584 -0.497 0.000 1.106 459 A CA -1.386 50.030 52.037 -1.034 0.000 0.780 459 A CB -0.226 18.229 19.000 -0.908 0.000 1.044 459 A HN 0.257 nan 8.150 nan 0.000 0.498 460 P HA -0.100 nan 4.420 nan 0.000 0.264 460 P C 1.350 178.559 177.300 -0.152 0.000 1.183 460 P CA -0.327 62.663 63.100 -0.184 0.000 0.763 460 P CB 0.430 32.056 31.700 -0.122 0.000 0.807 461 L N 3.707 124.885 121.223 -0.076 0.000 2.151 461 L HA -0.244 4.094 4.340 -0.004 0.000 0.215 461 L C 1.808 178.647 176.870 -0.052 0.000 1.084 461 L CA 2.997 57.808 54.840 -0.048 0.000 0.764 461 L CB -1.342 40.706 42.059 -0.018 0.000 0.891 461 L HN 0.432 nan 8.230 nan 0.000 0.435 462 S N -1.501 114.166 115.700 -0.055 0.000 2.371 462 S HA -0.109 4.358 4.470 -0.004 0.000 0.224 462 S C 1.994 176.559 174.600 -0.058 0.000 1.029 462 S CA 1.119 59.294 58.200 -0.043 0.000 0.978 462 S CB -0.864 62.319 63.200 -0.029 0.000 0.833 462 S HN 0.266 nan 8.310 nan 0.000 0.466 463 V N 2.541 122.393 119.914 -0.102 0.000 2.332 463 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 463 V C 2.909 178.942 176.094 -0.101 0.000 1.055 463 V CA 2.156 64.384 62.300 -0.120 0.000 1.038 463 V CB -1.251 30.414 31.823 -0.263 0.000 0.651 463 V HN 0.533 nan 8.190 nan 0.000 0.450 464 Q N 0.702 120.434 119.800 -0.114 0.000 1.956 464 Q HA -0.249 4.088 4.340 -0.004 0.000 0.208 464 Q C 2.479 178.459 176.000 -0.034 0.000 0.998 464 Q CA 2.651 58.413 55.803 -0.068 0.000 0.855 464 Q CB -0.866 27.843 28.738 -0.050 0.000 0.928 464 Q HN 0.822 nan 8.270 nan 0.000 0.418 465 T N -0.135 114.404 114.554 -0.025 0.000 2.760 465 T HA -0.213 4.134 4.350 -0.004 0.000 0.269 465 T C 1.762 176.456 174.700 -0.011 0.000 1.047 465 T CA 1.445 63.537 62.100 -0.012 0.000 1.139 465 T CB -0.098 68.764 68.868 -0.010 0.000 0.855 465 T HN 0.006 nan 8.240 nan 0.000 0.471 466 K N 1.558 121.947 120.400 -0.018 0.000 2.116 466 K HA 0.308 4.626 4.320 -0.004 0.000 0.203 466 K C 2.392 178.986 176.600 -0.010 0.000 1.052 466 K CA 1.114 57.394 56.287 -0.012 0.000 0.952 466 K CB -0.664 31.829 32.500 -0.012 0.000 0.729 466 K HN 0.488 nan 8.250 nan 0.000 0.446 467 A N 1.150 123.960 122.820 -0.017 0.000 2.235 467 A HA -0.050 4.267 4.320 -0.004 0.000 0.208 467 A C 0.473 178.050 177.584 -0.011 0.000 1.172 467 A CA 0.618 52.646 52.037 -0.014 0.000 0.786 467 A CB -0.605 18.382 19.000 -0.022 0.000 0.804 467 A HN 0.561 nan 8.150 nan 0.000 0.479 468 N N -2.121 116.575 118.700 -0.007 0.000 2.725 468 N HA -0.187 4.550 4.740 -0.004 0.000 0.251 468 N C -0.758 174.755 175.510 0.005 0.000 1.031 468 N CA 0.984 54.033 53.050 -0.001 0.000 0.720 468 N CB -1.899 36.587 38.487 -0.001 0.000 0.930 468 N HN 0.626 nan 8.380 nan 0.000 0.543 469 C N 1.601 120.906 119.300 0.008 0.000 2.982 469 C HA 0.514 4.971 4.460 -0.004 0.000 0.372 469 C C -0.525 174.490 174.990 0.042 0.000 1.061 469 C CA -0.959 58.076 59.018 0.028 0.000 1.309 469 C CB -0.262 27.483 27.740 0.008 0.000 1.766 469 C HN 0.345 nan 8.230 nan 0.000 0.504 470 I N 6.229 126.834 120.570 0.057 0.000 2.307 470 I HA 0.266 4.433 4.170 -0.004 0.000 0.289 470 I C 0.342 176.515 176.117 0.093 0.000 1.021 470 I CA -0.486 60.849 61.300 0.058 0.000 1.224 470 I CB 1.560 39.583 38.000 0.038 0.000 1.376 470 I HN 0.329 nan 8.210 nan 0.000 0.470 471 V N 6.718 126.702 119.914 0.118 0.000 2.539 471 V HA 0.118 4.236 4.120 -0.004 0.000 0.300 471 V C 1.313 177.455 176.094 0.080 0.000 1.019 471 V CA 1.501 63.890 62.300 0.148 0.000 1.160 471 V CB 0.009 31.947 31.823 0.191 0.000 0.901 471 V HN 1.190 nan 8.190 nan 0.000 0.481 472 G N 3.901 112.728 108.800 0.045 0.000 2.238 472 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.217 472 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.217 472 G C 0.790 175.700 174.900 0.017 0.000 0.996 472 G CA 0.476 45.586 45.100 0.017 0.000 0.632 472 G HN 0.700 nan 8.290 nan 0.000 0.503 473 K N -0.462 119.959 120.400 0.034 0.000 2.431 473 K HA 0.171 4.489 4.320 -0.004 0.000 0.213 473 K C 1.331 177.957 176.600 0.043 0.000 1.258 473 K CA 0.523 56.830 56.287 0.032 0.000 0.845 473 K CB 0.212 32.731 32.500 0.033 0.000 1.498 473 K HN 0.074 nan 8.250 nan 0.000 0.451 474 D N -0.635 119.807 120.400 0.070 0.000 2.216 474 D HA -0.055 4.583 4.640 -0.004 0.000 0.208 474 D C -0.176 176.218 176.300 0.157 0.000 0.960 474 D CA 0.827 54.883 54.000 0.092 0.000 0.861 474 D CB 0.419 41.270 40.800 0.086 0.000 0.985 474 D HN 0.092 nan 8.370 nan 0.000 0.493 475 Y N 1.929 122.246 120.300 0.028 0.000 2.373 475 Y HA 0.290 4.838 4.550 -0.004 0.000 0.336 475 Y C -2.462 173.467 175.900 0.048 0.000 0.979 475 Y CA -2.643 55.479 58.100 0.038 0.000 1.080 475 Y CB 1.987 40.474 38.460 0.044 0.000 1.190 475 Y HN -0.224 nan 8.280 nan 0.000 0.446 476 P HA 0.036 nan 4.420 nan 0.000 0.270 476 P C -1.308 175.792 177.300 -0.333 0.000 1.227 476 P CA -0.048 62.829 63.100 -0.371 0.000 0.788 476 P CB 1.134 32.625 31.700 -0.348 0.000 0.926 477 K N 0.711 121.016 120.400 -0.159 0.000 2.095 477 K HA 0.534 4.852 4.320 -0.004 0.000 0.252 477 K C -2.593 173.875 176.600 -0.220 0.000 0.977 477 K CA -2.528 53.690 56.287 -0.115 0.000 0.900 477 K CB -0.540 31.920 32.500 -0.066 0.000 1.060 477 K HN 0.150 nan 8.250 nan 0.000 0.449 478 P HA -0.146 nan 4.420 nan 0.000 0.255 478 P C 0.507 177.729 177.300 -0.130 0.000 1.161 478 P CA 0.548 63.349 63.100 -0.498 0.000 0.768 478 P CB 0.189 31.254 31.700 -1.057 0.000 0.746 479 M N 2.754 122.403 119.600 0.081 0.000 2.460 479 M HA 0.071 4.549 4.480 -0.004 0.000 0.263 479 M C 0.301 176.667 176.300 0.110 0.000 1.071 479 M CA 1.359 56.720 55.300 0.101 0.000 1.096 479 M CB 0.064 32.770 32.600 0.175 0.000 1.408 479 M HN 0.120 nan 8.290 nan 0.000 0.463 480 V N 0.592 120.620 119.914 0.190 0.000 3.225 480 V HA 0.390 4.508 4.120 -0.004 0.000 0.293 480 V C -1.891 174.339 176.094 0.225 0.000 1.405 480 V CA -1.064 61.325 62.300 0.149 0.000 1.038 480 V CB 2.411 34.300 31.823 0.110 0.000 1.123 480 V HN 0.139 nan 8.190 nan 0.000 0.447 481 L N 4.358 125.669 121.223 0.146 0.000 2.255 481 L HA 0.481 4.819 4.340 -0.004 0.000 0.289 481 L C 1.167 178.189 176.870 0.253 0.000 1.046 481 L CA 0.165 55.122 54.840 0.196 0.000 0.816 481 L CB 0.302 42.419 42.059 0.097 0.000 1.197 481 L HN 0.951 nan 8.230 nan 0.000 0.427 482 H N 2.280 121.519 119.070 0.281 0.000 2.268 482 H HA -0.261 4.293 4.556 -0.004 0.000 0.288 482 H C 1.212 176.621 175.328 0.135 0.000 1.088 482 H CA 2.677 58.843 56.048 0.197 0.000 1.182 482 H CB 0.319 30.238 29.762 0.262 0.000 1.348 482 H HN 0.740 nan 8.280 nan 0.000 0.499 483 D N -0.520 119.875 120.400 -0.008 0.000 2.205 483 D HA -0.229 4.408 4.640 -0.004 0.000 0.190 483 D C 2.564 178.808 176.300 -0.093 0.000 1.002 483 D CA 2.540 56.482 54.000 -0.098 0.000 0.848 483 D CB -0.929 39.893 40.800 0.036 0.000 0.975 483 D HN 0.600 nan 8.370 nan 0.000 0.449 484 S N 0.918 116.604 115.700 -0.023 0.000 2.359 484 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 484 S C 2.196 176.761 174.600 -0.058 0.000 1.035 484 S CA 1.784 59.964 58.200 -0.032 0.000 1.018 484 S CB -0.789 62.406 63.200 -0.009 0.000 0.876 484 S HN 0.373 nan 8.310 nan 0.000 0.448 485 A N 2.907 125.701 122.820 -0.043 0.000 1.859 485 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 485 A C 2.592 180.127 177.584 -0.083 0.000 1.209 485 A CA 3.005 55.009 52.037 -0.055 0.000 0.639 485 A CB -1.625 17.365 19.000 -0.016 0.000 0.835 485 A HN 0.896 nan 8.150 nan 0.000 0.450 486 S N -0.382 115.247 115.700 -0.118 0.000 2.442 486 S HA -0.170 4.297 4.470 -0.004 0.000 0.236 486 S C 1.825 176.377 174.600 -0.080 0.000 1.007 486 S CA 1.571 59.710 58.200 -0.101 0.000 0.965 486 S CB -0.286 62.775 63.200 -0.232 0.000 0.773 486 S HN 0.644 nan 8.310 nan 0.000 0.504 487 K N 1.043 121.384 120.400 -0.099 0.000 2.167 487 K HA -0.039 4.279 4.320 -0.004 0.000 0.203 487 K C 2.159 178.709 176.600 -0.083 0.000 1.052 487 K CA 1.281 57.525 56.287 -0.071 0.000 0.956 487 K CB -0.098 32.363 32.500 -0.064 0.000 0.735 487 K HN 0.367 nan 8.250 nan 0.000 0.451 488 E N 0.378 120.511 120.200 -0.113 0.000 2.158 488 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 488 E C 1.683 178.130 176.600 -0.255 0.000 0.982 488 E CA 1.107 57.407 56.400 -0.167 0.000 0.823 488 E CB -0.291 29.308 29.700 -0.168 0.000 0.766 488 E HN 0.315 nan 8.360 nan 0.000 0.468 489 C N 0.758 119.930 119.300 -0.213 0.000 2.453 489 C HA -0.016 4.442 4.460 -0.004 0.000 0.277 489 C C 2.354 177.252 174.990 -0.154 0.000 1.262 489 C CA 1.041 59.920 59.018 -0.231 0.000 1.718 489 C CB -0.686 27.075 27.740 0.035 0.000 2.031 489 C HN 0.436 nan 8.230 nan 0.000 0.480 490 K N 0.196 120.575 120.400 -0.035 0.000 2.281 490 K HA -0.152 4.166 4.320 -0.004 0.000 0.203 490 K C 2.323 178.920 176.600 -0.004 0.000 1.046 490 K CA 0.962 57.298 56.287 0.082 0.000 0.938 490 K CB -0.155 32.427 32.500 0.136 0.000 0.737 490 K HN 0.457 nan 8.250 nan 0.000 0.458 491 R N 1.382 121.820 120.500 -0.103 0.000 2.052 491 R HA -0.066 4.271 4.340 -0.004 0.000 0.226 491 R C 1.881 178.064 176.300 -0.194 0.000 1.145 491 R CA 1.437 57.465 56.100 -0.119 0.000 0.952 491 R CB 0.070 30.292 30.300 -0.129 0.000 0.847 491 R HN 0.024 nan 8.270 nan 0.000 0.431 492 K N 0.051 120.270 120.400 -0.303 0.000 2.032 492 K HA -0.151 4.166 4.320 -0.004 0.000 0.209 492 K C 2.179 178.596 176.600 -0.306 0.000 1.048 492 K CA 1.669 57.748 56.287 -0.347 0.000 0.927 492 K CB -0.154 31.952 32.500 -0.656 0.000 0.712 492 K HN 0.165 nan 8.250 nan 0.000 0.441 493 M N 0.247 119.612 119.600 -0.393 0.000 2.144 493 M HA -0.137 4.341 4.480 -0.004 0.000 0.260 493 M C 2.328 178.158 176.300 -0.784 0.000 1.067 493 M CA 1.734 56.626 55.300 -0.679 0.000 1.095 493 M CB -1.424 30.476 32.600 -1.167 0.000 1.365 493 M HN 0.379 nan 8.290 nan 0.000 0.406 494 G N -0.217 108.297 108.800 -0.477 0.000 2.433 494 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 494 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 494 G C 1.461 176.320 174.900 -0.067 0.000 1.186 494 G CA 0.608 45.623 45.100 -0.140 0.000 0.779 494 G HN 0.530 nan 8.290 nan 0.000 0.543 495 E N 0.533 120.680 120.200 -0.089 0.000 2.204 495 E HA 0.051 4.399 4.350 -0.004 0.000 0.194 495 E C 2.840 179.417 176.600 -0.038 0.000 0.989 495 E CA 0.504 56.873 56.400 -0.052 0.000 0.824 495 E CB -0.087 29.570 29.700 -0.071 0.000 0.756 495 E HN 0.418 nan 8.360 nan 0.000 0.477 496 A N 0.711 123.494 122.820 -0.062 0.000 1.873 496 A HA -0.183 4.135 4.320 -0.004 0.000 0.215 496 A C 1.784 179.407 177.584 0.065 0.000 1.186 496 A CA 1.118 53.134 52.037 -0.035 0.000 0.616 496 A CB -0.675 18.271 19.000 -0.089 0.000 0.823 496 A HN 0.216 nan 8.150 nan 0.000 0.442 497 Y N 0.119 120.338 120.300 -0.135 0.000 2.224 497 Y HA -0.115 4.432 4.550 -0.004 0.000 0.289 497 Y C 2.947 178.819 175.900 -0.047 0.000 1.146 497 Y CA 0.409 58.468 58.100 -0.068 0.000 1.182 497 Y CB -0.910 37.550 38.460 0.001 0.000 0.983 497 Y HN 0.341 nan 8.280 nan 0.000 0.524 498 A N -0.188 122.706 122.820 0.123 0.000 1.892 498 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 498 A C 2.287 179.877 177.584 0.011 0.000 1.188 498 A CA 1.972 54.040 52.037 0.052 0.000 0.631 498 A CB -1.216 17.801 19.000 0.028 0.000 0.822 498 A HN 0.420 nan 8.150 nan 0.000 0.447 499 L N 0.370 121.590 121.223 -0.004 0.000 2.017 499 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 499 L C 2.041 178.888 176.870 -0.038 0.000 1.073 499 L CA 2.159 56.985 54.840 -0.024 0.000 0.745 499 L CB -0.719 41.321 42.059 -0.033 0.000 0.894 499 L HN 0.397 nan 8.230 nan 0.000 0.432 500 N N -0.165 118.502 118.700 -0.056 0.000 2.149 500 N HA -0.259 4.479 4.740 -0.004 0.000 0.188 500 N C 1.869 177.326 175.510 -0.088 0.000 1.019 500 N CA 1.609 54.603 53.050 -0.093 0.000 0.857 500 N CB -0.086 38.299 38.487 -0.170 0.000 0.997 500 N HN 0.453 nan 8.380 nan 0.000 0.426 501 K N 1.651 122.008 120.400 -0.071 0.000 2.103 501 K HA -0.075 4.243 4.320 -0.004 0.000 0.204 501 K C 1.983 178.557 176.600 -0.042 0.000 1.052 501 K CA 0.888 57.139 56.287 -0.061 0.000 0.945 501 K CB 0.037 32.515 32.500 -0.037 0.000 0.722 501 K HN -0.034 nan 8.250 nan 0.000 0.443 502 K N 0.309 120.691 120.400 -0.031 0.000 2.147 502 K HA -0.069 4.248 4.320 -0.004 0.000 0.205 502 K C 1.196 177.780 176.600 -0.027 0.000 1.049 502 K CA 1.161 57.433 56.287 -0.025 0.000 0.936 502 K CB 0.095 32.584 32.500 -0.020 0.000 0.722 502 K HN 0.219 nan 8.250 nan 0.000 0.446 503 M N 1.411 120.991 119.600 -0.033 0.000 2.549 503 M HA 0.021 4.498 4.480 -0.004 0.000 0.273 503 M C -0.468 175.811 176.300 -0.034 0.000 1.213 503 M CA -0.063 55.219 55.300 -0.030 0.000 0.976 503 M CB 0.352 32.934 32.600 -0.029 0.000 1.457 503 M HN 0.064 nan 8.290 nan 0.000 0.485 504 D N 2.739 123.115 120.400 -0.040 0.000 2.886 504 D HA -0.174 4.463 4.640 -0.004 0.000 0.221 504 D C 0.957 177.228 176.300 -0.048 0.000 1.227 504 D CA 1.428 55.402 54.000 -0.044 0.000 0.746 504 D CB -0.585 40.196 40.800 -0.032 0.000 0.935 504 D HN 0.873 nan 8.370 nan 0.000 0.399 505 G N 2.037 110.798 108.800 -0.066 0.000 2.337 505 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.290 505 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.290 505 G C 0.576 175.450 174.900 -0.042 0.000 1.003 505 G CA 0.973 46.032 45.100 -0.067 0.000 0.825 505 G HN 0.584 nan 8.290 nan 0.000 0.509 506 K N -0.221 120.158 120.400 -0.035 0.000 3.309 506 K HA 0.361 4.678 4.320 -0.004 0.000 0.187 506 K C 0.417 177.005 176.600 -0.019 0.000 1.085 506 K CA -0.676 55.599 56.287 -0.021 0.000 0.867 506 K CB 1.562 34.053 32.500 -0.015 0.000 0.846 506 K HN 0.146 nan 8.250 nan 0.000 0.522 507 V N 1.589 121.488 119.914 -0.025 0.000 2.673 507 V HA -0.078 4.040 4.120 -0.004 0.000 0.303 507 V C 0.575 176.662 176.094 -0.013 0.000 1.046 507 V CA 0.220 62.506 62.300 -0.023 0.000 1.126 507 V CB 0.448 32.252 31.823 -0.032 0.000 0.934 507 V HN 0.395 nan 8.190 nan 0.000 0.487 508 D N 2.633 123.026 120.400 -0.012 0.000 2.348 508 D HA 0.169 4.806 4.640 -0.004 0.000 0.249 508 D C 1.101 177.398 176.300 -0.004 0.000 1.110 508 D CA -0.360 53.637 54.000 -0.006 0.000 0.967 508 D CB 1.205 42.001 40.800 -0.007 0.000 1.139 508 D HN 0.620 nan 8.370 nan 0.000 0.466 509 E N 0.221 120.420 120.200 -0.000 0.000 2.160 509 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 509 E C 1.217 177.815 176.600 -0.003 0.000 0.991 509 E CA 0.822 57.223 56.400 0.001 0.000 0.810 509 E CB 0.262 29.963 29.700 0.003 0.000 0.742 509 E HN 0.543 nan 8.360 nan 0.000 0.466 510 E N 0.655 120.852 120.200 -0.005 0.000 1.999 510 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 510 E C 1.919 178.513 176.600 -0.010 0.000 0.995 510 E CA 0.736 57.132 56.400 -0.007 0.000 0.825 510 E CB 0.082 29.778 29.700 -0.007 0.000 0.777 510 E HN 0.179 nan 8.360 nan 0.000 0.459 511 N N 1.296 119.988 118.700 -0.013 0.000 2.069 511 N HA -0.235 4.503 4.740 -0.004 0.000 0.196 511 N C 1.928 177.425 175.510 -0.021 0.000 1.024 511 N CA 1.044 54.083 53.050 -0.017 0.000 0.869 511 N CB -0.530 37.946 38.487 -0.019 0.000 1.035 511 N HN 0.216 nan 8.380 nan 0.000 0.434 512 L N 2.038 123.248 121.223 -0.021 0.000 1.990 512 L HA -0.256 4.082 4.340 -0.004 0.000 0.213 512 L C 2.915 179.772 176.870 -0.021 0.000 1.072 512 L CA 2.318 57.142 54.840 -0.026 0.000 0.755 512 L CB -1.289 40.758 42.059 -0.019 0.000 0.889 512 L HN 0.241 nan 8.230 nan 0.000 0.432 513 R N -0.091 120.401 120.500 -0.013 0.000 2.103 513 R HA -0.226 4.111 4.340 -0.004 0.000 0.242 513 R C 1.864 178.156 176.300 -0.013 0.000 1.142 513 R CA 2.116 58.210 56.100 -0.009 0.000 0.960 513 R CB -1.748 28.549 30.300 -0.006 0.000 0.858 513 R HN 0.541 nan 8.270 nan 0.000 0.439 514 D N -0.254 120.136 120.400 -0.016 0.000 2.224 514 D HA -0.058 4.580 4.640 -0.004 0.000 0.205 514 D C 1.787 178.073 176.300 -0.024 0.000 0.965 514 D CA 1.037 55.026 54.000 -0.018 0.000 0.852 514 D CB -0.000 40.789 40.800 -0.017 0.000 0.947 514 D HN 0.321 nan 8.370 nan 0.000 0.494 515 L N 0.465 121.671 121.223 -0.028 0.000 2.072 515 L HA 0.038 4.376 4.340 -0.004 0.000 0.205 515 L C 2.086 178.934 176.870 -0.038 0.000 1.079 515 L CA 1.496 56.313 54.840 -0.037 0.000 0.752 515 L CB -0.324 41.707 42.059 -0.046 0.000 0.906 515 L HN -0.177 nan 8.230 nan 0.000 0.436 516 R N -0.705 119.777 120.500 -0.029 0.000 2.091 516 R HA -0.212 4.126 4.340 -0.004 0.000 0.238 516 R C 2.578 178.866 176.300 -0.020 0.000 1.136 516 R CA 2.030 58.118 56.100 -0.019 0.000 0.959 516 R CB -0.134 30.163 30.300 -0.005 0.000 0.856 516 R HN 0.500 nan 8.270 nan 0.000 0.437 517 R N 0.497 120.985 120.500 -0.019 0.000 2.066 517 R HA 0.003 4.341 4.340 -0.004 0.000 0.232 517 R C 2.212 178.497 176.300 -0.026 0.000 1.131 517 R CA 1.262 57.351 56.100 -0.019 0.000 0.955 517 R CB -1.337 28.954 30.300 -0.015 0.000 0.851 517 R HN 0.243 nan 8.270 nan 0.000 0.432 518 K N 1.095 121.477 120.400 -0.030 0.000 2.020 518 K HA -0.025 4.292 4.320 -0.004 0.000 0.212 518 K C 2.347 178.920 176.600 -0.045 0.000 1.050 518 K CA 2.329 58.595 56.287 -0.035 0.000 0.929 518 K CB -0.600 31.878 32.500 -0.036 0.000 0.714 518 K HN 0.492 nan 8.250 nan 0.000 0.443 519 L N 0.869 122.059 121.223 -0.055 0.000 2.131 519 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 519 L C 2.906 179.735 176.870 -0.069 0.000 1.092 519 L CA 1.441 56.235 54.840 -0.076 0.000 0.759 519 L CB -0.662 41.338 42.059 -0.098 0.000 0.903 519 L HN 0.268 nan 8.230 nan 0.000 0.435 520 Q N 0.644 120.415 119.800 -0.048 0.000 2.050 520 Q HA -0.252 4.086 4.340 -0.004 0.000 0.202 520 Q C 2.700 178.676 176.000 -0.039 0.000 0.980 520 Q CA 2.357 58.137 55.803 -0.039 0.000 0.840 520 Q CB -0.319 28.404 28.738 -0.024 0.000 0.898 520 Q HN 0.670 nan 8.270 nan 0.000 0.424 521 K N 1.014 121.393 120.400 -0.035 0.000 1.973 521 K HA -0.173 4.145 4.320 -0.004 0.000 0.212 521 K C 1.824 178.401 176.600 -0.038 0.000 1.047 521 K CA 1.877 58.145 56.287 -0.032 0.000 0.937 521 K CB -1.622 30.861 32.500 -0.028 0.000 0.721 521 K HN 0.695 nan 8.250 nan 0.000 0.440 522 D N 0.180 120.553 120.400 -0.044 0.000 2.354 522 D HA 0.011 4.649 4.640 -0.004 0.000 0.216 522 D C 1.266 177.531 176.300 -0.058 0.000 0.970 522 D CA 1.491 55.462 54.000 -0.049 0.000 0.905 522 D CB 0.049 40.815 40.800 -0.056 0.000 0.903 522 D HN 0.773 nan 8.370 nan 0.000 0.508 523 E N -1.584 118.579 120.200 -0.063 0.000 2.887 523 E HA 0.416 4.764 4.350 -0.004 0.000 0.206 523 E C 0.923 177.489 176.600 -0.056 0.000 0.983 523 E CA 0.549 56.907 56.400 -0.071 0.000 1.141 523 E CB -1.147 28.491 29.700 -0.102 0.000 1.061 523 E HN 0.671 nan 8.360 nan 0.000 0.468 524 H N -1.175 117.869 119.070 -0.042 0.000 3.710 524 H HA 0.590 5.143 4.556 -0.004 0.000 0.245 524 H C 0.693 176.006 175.328 -0.026 0.000 1.011 524 H CA 0.872 56.901 56.048 -0.032 0.000 1.098 524 H CB 0.653 30.397 29.762 -0.029 0.000 1.406 524 H HN 0.297 nan 8.280 nan 0.000 0.657 525 E N 0.000 120.184 120.200 -0.027 0.000 2.725 525 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 525 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 525 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 525 E HN 0.000 nan 8.360 nan 0.000 0.440