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 2v2e_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNAIGYG PVLVRLAWHT DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDADY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK RSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNENWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.679 176.870 -0.319 0.000 1.165 4 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 4 L CB 0.000 41.864 42.059 -0.325 0.000 0.961 5 V N 0.917 120.640 119.914 -0.318 0.000 2.417 5 V HA 0.427 4.930 4.120 0.639 0.000 0.291 5 V C -0.711 175.150 176.094 -0.388 0.000 1.024 5 V CA -0.376 61.747 62.300 -0.295 0.000 0.861 5 V CB 1.600 33.328 31.823 -0.158 0.000 0.985 5 V HN 0.630 nan 8.190 nan 0.000 0.436 6 H N 2.680 121.525 119.070 -0.374 0.000 2.685 6 H HA 0.520 5.456 4.556 0.634 0.000 0.307 6 H C -0.682 174.241 175.328 -0.674 0.000 1.017 6 H CA -0.733 54.848 56.048 -0.779 0.000 1.237 6 H CB 1.695 30.630 29.762 -1.378 0.000 1.409 6 H HN 0.477 nan 8.280 nan 0.000 0.488 7 V N 2.727 122.493 119.914 -0.246 0.000 2.432 7 V HA 0.324 4.827 4.120 0.639 0.000 0.275 7 V C 0.650 176.751 176.094 0.011 0.000 1.043 7 V CA -0.864 61.356 62.300 -0.134 0.000 0.925 7 V CB 1.053 32.846 31.823 -0.049 0.000 0.985 7 V HN 0.871 nan 8.190 nan 0.000 0.466 8 A N 4.035 126.783 122.820 -0.120 0.000 2.520 8 A HA 0.450 5.153 4.320 0.639 0.000 0.245 8 A C 0.516 178.131 177.584 0.052 0.000 1.072 8 A CA 0.316 52.328 52.037 -0.041 0.000 0.761 8 A CB 0.262 19.082 19.000 -0.300 0.000 1.004 8 A HN 0.919 nan 8.150 nan 0.000 0.499 9 S N 2.608 118.362 115.700 0.090 0.000 2.756 9 S HA 0.438 5.291 4.470 0.639 0.000 0.303 9 S C -0.533 174.138 174.600 0.118 0.000 1.135 9 S CA -0.613 57.645 58.200 0.096 0.000 1.066 9 S CB 0.539 63.799 63.200 0.100 0.000 1.008 9 S HN 0.769 nan 8.310 nan 0.000 0.482 10 V N 4.976 124.973 119.914 0.139 0.000 2.599 10 V HA 0.073 4.577 4.120 0.639 0.000 0.300 10 V C 0.545 176.772 176.094 0.222 0.000 1.034 10 V CA -0.010 62.415 62.300 0.208 0.000 1.115 10 V CB -0.082 31.867 31.823 0.210 0.000 0.934 10 V HN 0.842 nan 8.190 nan 0.000 0.485 11 E N 3.551 123.944 120.200 0.321 0.000 2.529 11 E HA -0.028 4.705 4.350 0.639 0.000 0.259 11 E C 0.342 177.033 176.600 0.153 0.000 0.966 11 E CA 0.273 56.843 56.400 0.283 0.000 0.937 11 E CB 0.146 30.125 29.700 0.466 0.000 0.923 11 E HN 0.525 nan 8.360 nan 0.000 0.468 12 K N 2.130 122.588 120.400 0.096 0.000 2.466 12 K HA -0.014 4.689 4.320 0.639 0.000 0.278 12 K C 0.923 177.508 176.600 -0.024 0.000 1.048 12 K CA 0.994 57.306 56.287 0.043 0.000 1.088 12 K CB -0.244 32.277 32.500 0.035 0.000 0.884 12 K HN 0.735 nan 8.250 nan 0.000 0.478 13 G N 3.511 112.307 108.800 -0.006 0.000 2.184 13 G HA2 -0.259 4.084 3.960 0.639 0.000 0.264 13 G HA3 -0.259 4.084 3.960 0.639 0.000 0.264 13 G C -0.074 174.772 174.900 -0.090 0.000 0.975 13 G CA 0.022 45.096 45.100 -0.044 0.000 0.642 13 G HN 0.581 nan 8.290 nan 0.000 0.536 14 R N 0.736 121.177 120.500 -0.098 0.000 2.490 14 R HA 0.676 5.400 4.340 0.639 0.000 0.278 14 R C 0.650 177.006 176.300 0.093 0.000 1.069 14 R CA 0.577 56.561 56.100 -0.194 0.000 1.080 14 R CB 1.308 31.358 30.300 -0.417 0.000 1.030 14 R HN 0.753 nan 8.270 nan 0.000 0.491 15 S N 0.109 115.841 115.700 0.054 0.000 2.806 15 S HA 0.181 5.034 4.470 0.639 0.000 0.306 15 S C 0.877 175.567 174.600 0.149 0.000 1.167 15 S CA -0.842 57.490 58.200 0.221 0.000 0.847 15 S CB 0.532 63.813 63.200 0.135 0.000 1.216 15 S HN 0.697 nan 8.310 nan 0.000 0.532 16 Y N 1.258 121.450 120.300 -0.180 0.000 2.102 16 Y HA -0.214 4.719 4.550 0.638 0.000 0.280 16 Y C 2.882 178.706 175.900 -0.127 0.000 1.178 16 Y CA 3.415 61.198 58.100 -0.529 0.000 1.146 16 Y CB -1.020 37.221 38.460 -0.365 0.000 0.968 16 Y HN 0.918 nan 8.280 nan 0.000 0.504 17 E N 0.486 120.631 120.200 -0.091 0.000 2.085 17 E HA -0.261 4.473 4.350 0.639 0.000 0.194 17 E C 1.727 178.212 176.600 -0.192 0.000 0.994 17 E CA 1.764 58.073 56.400 -0.152 0.000 0.801 17 E CB -0.978 28.700 29.700 -0.036 0.000 0.743 17 E HN 0.745 nan 8.360 nan 0.000 0.453 18 D N -0.670 119.600 120.400 -0.218 0.000 2.104 18 D HA -0.095 4.929 4.640 0.639 0.000 0.194 18 D C 1.876 178.022 176.300 -0.256 0.000 0.994 18 D CA 1.443 55.262 54.000 -0.302 0.000 0.830 18 D CB -0.283 40.107 40.800 -0.684 0.000 0.959 18 D HN 0.551 nan 8.370 nan 0.000 0.452 19 F N 0.826 120.744 119.950 -0.053 0.000 2.259 19 F HA -0.092 4.819 4.527 0.640 0.000 0.298 19 F C 2.682 178.139 175.800 -0.571 0.000 1.088 19 F CA 0.399 58.309 58.000 -0.149 0.000 1.358 19 F CB -0.257 38.848 39.000 0.175 0.000 1.040 19 F HN -0.145 nan 8.300 nan 0.000 0.505 20 Q N 1.253 120.836 119.800 -0.362 0.000 2.124 20 Q HA -0.177 4.546 4.340 0.639 0.000 0.202 20 Q C 1.845 177.655 176.000 -0.317 0.000 0.977 20 Q CA 1.700 57.230 55.803 -0.454 0.000 0.850 20 Q CB -0.191 28.283 28.738 -0.439 0.000 0.901 20 Q HN 0.281 nan 8.270 nan 0.000 0.429 21 K N -0.973 119.264 120.400 -0.270 0.000 2.057 21 K HA -0.093 4.610 4.320 0.639 0.000 0.207 21 K C 1.952 178.266 176.600 -0.476 0.000 1.049 21 K CA 1.441 57.596 56.287 -0.219 0.000 0.931 21 K CB -0.047 32.419 32.500 -0.056 0.000 0.714 21 K HN 0.074 nan 8.250 nan 0.000 0.440 22 V N 0.562 120.011 119.914 -0.774 0.000 2.307 22 V HA -0.269 4.235 4.120 0.639 0.000 0.245 22 V C 1.995 177.743 176.094 -0.576 0.000 1.045 22 V CA 1.640 63.334 62.300 -1.010 0.000 1.024 22 V CB -0.634 30.624 31.823 -0.940 0.000 0.651 22 V HN 0.276 nan 8.190 nan 0.000 0.449 23 Y N 1.737 121.628 120.300 -0.682 0.000 2.069 23 Y HA -0.364 4.569 4.550 0.638 0.000 0.278 23 Y C 2.471 178.169 175.900 -0.338 0.000 1.175 23 Y CA 2.506 60.255 58.100 -0.586 0.000 1.134 23 Y CB -0.518 37.450 38.460 -0.820 0.000 0.965 23 Y HN 0.333 nan 8.280 nan 0.000 0.498 24 N N -0.209 118.489 118.700 -0.004 0.000 2.104 24 N HA -0.243 4.880 4.740 0.639 0.000 0.190 24 N C 1.967 177.439 175.510 -0.063 0.000 1.024 24 N CA 0.832 53.897 53.050 0.024 0.000 0.853 24 N CB -0.368 38.137 38.487 0.030 0.000 1.008 24 N HN 0.506 nan 8.380 nan 0.000 0.424 25 A N 1.402 124.168 122.820 -0.091 0.000 1.902 25 A HA -0.105 4.598 4.320 0.639 0.000 0.217 25 A C 2.138 179.661 177.584 -0.103 0.000 1.181 25 A CA 0.996 53.012 52.037 -0.036 0.000 0.623 25 A CB -0.618 18.463 19.000 0.134 0.000 0.818 25 A HN 0.179 nan 8.150 nan 0.000 0.443 26 I N -0.142 120.326 120.570 -0.170 0.000 2.163 26 I HA -0.314 4.239 4.170 0.639 0.000 0.243 26 I C 2.986 179.071 176.117 -0.052 0.000 1.085 26 I CA 1.229 62.470 61.300 -0.099 0.000 1.347 26 I CB -0.388 37.491 38.000 -0.202 0.000 1.044 26 I HN 0.355 nan 8.210 nan 0.000 0.408 27 A N 0.779 123.471 122.820 -0.213 0.000 1.902 27 A HA -0.151 4.552 4.320 0.639 0.000 0.217 27 A C 2.303 179.871 177.584 -0.026 0.000 1.181 27 A CA 1.444 53.383 52.037 -0.163 0.000 0.623 27 A CB -0.852 18.019 19.000 -0.216 0.000 0.818 27 A HN 0.384 nan 8.150 nan 0.000 0.443 28 L N -0.853 120.357 121.223 -0.022 0.000 2.093 28 L HA -0.159 4.564 4.340 0.639 0.000 0.208 28 L C 2.615 179.492 176.870 0.011 0.000 1.085 28 L CA 1.808 56.649 54.840 0.001 0.000 0.755 28 L CB -0.324 41.731 42.059 -0.008 0.000 0.904 28 L HN 0.414 nan 8.230 nan 0.000 0.435 29 K N 0.366 120.761 120.400 -0.010 0.000 2.148 29 K HA -0.134 4.569 4.320 0.639 0.000 0.204 29 K C 2.149 178.880 176.600 0.218 0.000 1.050 29 K CA 0.909 57.172 56.287 -0.040 0.000 0.942 29 K CB 0.041 32.303 32.500 -0.398 0.000 0.724 29 K HN 0.235 nan 8.250 nan 0.000 0.446 30 L N 0.454 121.864 121.223 0.312 0.000 2.046 30 L HA -0.174 4.549 4.340 0.639 0.000 0.208 30 L C 2.782 179.758 176.870 0.176 0.000 1.077 30 L CA 1.231 56.226 54.840 0.259 0.000 0.747 30 L CB -0.337 41.773 42.059 0.085 0.000 0.896 30 L HN 0.237 nan 8.230 nan 0.000 0.432 31 R N 0.061 120.629 120.500 0.114 0.000 2.075 31 R HA -0.231 4.492 4.340 0.639 0.000 0.232 31 R C 2.209 178.567 176.300 0.096 0.000 1.126 31 R CA 1.815 57.968 56.100 0.089 0.000 0.963 31 R CB 0.003 30.339 30.300 0.059 0.000 0.858 31 R HN 0.227 nan 8.270 nan 0.000 0.435 32 E N 0.889 121.143 120.200 0.090 0.000 2.046 32 E HA -0.117 4.616 4.350 0.639 0.000 0.190 32 E C -0.112 176.556 176.600 0.113 0.000 0.982 32 E CA 1.375 57.819 56.400 0.073 0.000 0.800 32 E CB 0.008 29.724 29.700 0.027 0.000 0.756 32 E HN 0.196 nan 8.360 nan 0.000 0.449 33 D N 1.543 122.052 120.400 0.181 0.000 2.896 33 D HA 0.009 5.032 4.640 0.639 0.000 0.240 33 D C -0.161 176.332 176.300 0.322 0.000 1.193 33 D CA 0.183 54.347 54.000 0.273 0.000 0.983 33 D CB 0.149 41.163 40.800 0.357 0.000 1.074 33 D HN 0.373 nan 8.370 nan 0.000 0.496 34 D N -0.324 120.197 120.400 0.203 0.000 2.349 34 D HA -0.109 4.914 4.640 0.639 0.000 0.215 34 D C 0.805 177.182 176.300 0.129 0.000 1.016 34 D CA 0.338 54.433 54.000 0.158 0.000 0.870 34 D CB 0.306 41.171 40.800 0.108 0.000 0.917 34 D HN 0.164 nan 8.370 nan 0.000 0.524 35 E N -0.092 120.194 120.200 0.143 0.000 2.250 35 E HA 0.004 4.737 4.350 0.639 0.000 0.192 35 E C 0.450 177.092 176.600 0.071 0.000 0.986 35 E CA -0.184 56.274 56.400 0.097 0.000 0.849 35 E CB -0.787 28.973 29.700 0.099 0.000 0.797 35 E HN 0.439 nan 8.360 nan 0.000 0.482 36 Y N 2.875 123.154 120.300 -0.035 0.000 2.811 36 Y HA -0.067 4.865 4.550 0.637 0.000 0.334 36 Y C 0.290 176.084 175.900 -0.177 0.000 1.247 36 Y CA 0.433 58.420 58.100 -0.188 0.000 1.526 36 Y CB 0.276 38.347 38.460 -0.648 0.000 1.284 36 Y HN 0.014 nan 8.280 nan 0.000 0.586 37 D N 5.169 124.992 120.400 -0.961 0.000 2.746 37 D HA -0.304 4.719 4.640 0.639 0.000 0.241 37 D C -0.492 175.631 176.300 -0.296 0.000 1.140 37 D CA 1.388 54.942 54.000 -0.744 0.000 0.707 37 D CB -1.401 38.817 40.800 -0.969 0.000 1.034 37 D HN 0.851 nan 8.370 nan 0.000 0.423 38 N N -0.742 117.847 118.700 -0.186 0.000 2.725 38 N HA -0.252 4.871 4.740 0.639 0.000 0.251 38 N C 0.763 176.238 175.510 -0.058 0.000 1.031 38 N CA 1.635 54.632 53.050 -0.088 0.000 0.720 38 N CB -1.388 37.060 38.487 -0.066 0.000 0.930 38 N HN 1.280 nan 8.380 nan 0.000 0.543 39 A N -1.637 121.152 122.820 -0.051 0.000 2.952 39 A HA -0.282 4.421 4.320 0.639 0.000 0.252 39 A C 1.473 179.057 177.584 0.001 0.000 1.323 39 A CA 1.274 53.308 52.037 -0.005 0.000 0.957 39 A CB -2.091 16.915 19.000 0.010 0.000 1.130 39 A HN 0.496 nan 8.150 nan 0.000 0.799 40 I N -0.705 119.847 120.570 -0.030 0.000 2.315 40 I HA 0.234 4.787 4.170 0.639 0.000 0.248 40 I C 1.721 177.862 176.117 0.041 0.000 1.117 40 I CA 1.484 62.785 61.300 0.001 0.000 1.404 40 I CB -0.399 37.593 38.000 -0.015 0.000 1.071 40 I HN 1.450 nan 8.210 nan 0.000 0.419 41 G N -0.334 108.501 108.800 0.057 0.000 2.796 41 G HA2 -0.298 4.045 3.960 0.639 0.000 0.571 41 G HA3 -0.298 4.045 3.960 0.639 0.000 0.571 41 G C -0.198 174.788 174.900 0.143 0.000 1.370 41 G CA -0.228 44.952 45.100 0.134 0.000 0.856 41 G HN 0.164 nan 8.290 nan 0.000 0.538 42 Y N 1.670 122.009 120.300 0.066 0.000 2.529 42 Y HA 0.231 5.163 4.550 0.637 0.000 0.290 42 Y C 2.746 178.506 175.900 -0.233 0.000 1.177 42 Y CA 1.424 59.408 58.100 -0.195 0.000 1.305 42 Y CB 0.032 38.085 38.460 -0.678 0.000 1.047 42 Y HN 0.794 nan 8.280 nan 0.000 0.522 43 G N 1.596 110.390 108.800 -0.011 0.000 2.514 43 G HA2 -0.255 4.088 3.960 0.639 0.000 0.217 43 G HA3 -0.255 4.088 3.960 0.639 0.000 0.217 43 G C -0.565 174.335 174.900 0.000 0.000 1.198 43 G CA 0.956 46.034 45.100 -0.037 0.000 0.780 43 G HN 0.267 nan 8.290 nan 0.000 0.565 44 P HA -0.061 nan 4.420 nan 0.000 0.215 44 P C 2.130 179.489 177.300 0.099 0.000 1.153 44 P CA 0.775 63.926 63.100 0.085 0.000 0.853 44 P CB -0.176 31.597 31.700 0.122 0.000 0.788 45 V N -0.680 119.298 119.914 0.106 0.000 2.490 45 V HA -0.196 4.307 4.120 0.639 0.000 0.250 45 V C 2.136 178.246 176.094 0.027 0.000 1.061 45 V CA 1.544 63.900 62.300 0.092 0.000 1.064 45 V CB -1.040 30.860 31.823 0.128 0.000 0.670 45 V HN 0.013 nan 8.190 nan 0.000 0.461 46 L N -1.000 120.207 121.223 -0.026 0.000 2.093 46 L HA -0.114 4.609 4.340 0.639 0.000 0.208 46 L C 2.450 179.356 176.870 0.060 0.000 1.085 46 L CA 1.291 56.100 54.840 -0.051 0.000 0.755 46 L CB -0.539 41.417 42.059 -0.172 0.000 0.904 46 L HN 0.229 nan 8.230 nan 0.000 0.435 47 V N -0.189 119.782 119.914 0.093 0.000 2.295 47 V HA -0.299 4.204 4.120 0.639 0.000 0.246 47 V C 2.628 178.902 176.094 0.300 0.000 1.049 47 V CA 1.868 64.288 62.300 0.201 0.000 1.024 47 V CB -0.675 31.207 31.823 0.099 0.000 0.648 47 V HN 0.443 nan 8.190 nan 0.000 0.447 48 R N -0.383 120.249 120.500 0.221 0.000 2.081 48 R HA -0.181 4.543 4.340 0.639 0.000 0.235 48 R C 2.287 178.649 176.300 0.103 0.000 1.131 48 R CA 1.684 57.932 56.100 0.247 0.000 0.960 48 R CB -0.359 30.011 30.300 0.118 0.000 0.856 48 R HN 0.436 nan 8.270 nan 0.000 0.436 49 L N 0.680 121.910 121.223 0.011 0.000 2.012 49 L HA -0.114 4.610 4.340 0.639 0.000 0.210 49 L C 2.269 179.136 176.870 -0.005 0.000 1.073 49 L CA 2.230 56.997 54.840 -0.121 0.000 0.748 49 L CB -0.741 41.200 42.059 -0.196 0.000 0.891 49 L HN 0.239 nan 8.230 nan 0.000 0.431 50 A N -0.489 122.427 122.820 0.161 0.000 1.908 50 A HA -0.288 4.416 4.320 0.639 0.000 0.218 50 A C 2.277 180.045 177.584 0.307 0.000 1.181 50 A CA 1.867 54.047 52.037 0.239 0.000 0.627 50 A CB -1.431 17.762 19.000 0.321 0.000 0.818 50 A HN 0.832 nan 8.150 nan 0.000 0.445 51 W N -0.082 121.370 121.300 0.253 0.000 2.379 51 W HA -0.192 4.853 4.660 0.642 0.000 0.307 51 W C 1.909 178.625 176.519 0.329 0.000 1.200 51 W CA 1.676 59.208 57.345 0.311 0.000 1.297 51 W CB -0.678 29.020 29.460 0.396 0.000 1.140 51 W HN 0.567 nan 8.180 nan 0.000 0.507 52 H N 0.309 119.174 119.070 -0.341 0.000 2.423 52 H HA -0.145 4.829 4.556 0.697 0.000 0.297 52 H C 2.491 177.694 175.328 -0.209 0.000 1.075 52 H CA 1.980 57.725 56.048 -0.506 0.000 1.342 52 H CB -0.020 29.525 29.762 -0.361 0.000 1.395 52 H HN 0.203 nan 8.280 nan 0.000 0.530 53 T N -2.047 112.517 114.554 0.017 0.000 2.951 53 T HA -0.039 4.694 4.350 0.639 0.000 0.268 53 T C 2.103 176.883 174.700 0.135 0.000 1.073 53 T CA 1.108 63.254 62.100 0.076 0.000 1.134 53 T CB -0.059 68.852 68.868 0.071 0.000 0.884 53 T HN 0.086 nan 8.240 nan 0.000 0.479 54 S N 1.137 116.916 115.700 0.132 0.000 2.421 54 S HA 0.251 5.104 4.470 0.639 0.000 0.224 54 S C 2.246 176.956 174.600 0.183 0.000 1.035 54 S CA 0.404 58.696 58.200 0.153 0.000 0.953 54 S CB -0.497 62.791 63.200 0.146 0.000 0.810 54 S HN 0.695 nan 8.310 nan 0.000 0.497 55 G N 1.962 110.819 108.800 0.094 0.000 2.776 55 G HA2 -0.067 4.276 3.960 0.639 0.000 0.209 55 G HA3 -0.067 4.276 3.960 0.639 0.000 0.209 55 G C 1.296 176.218 174.900 0.038 0.000 1.145 55 G CA 1.158 46.296 45.100 0.064 0.000 0.791 55 G HN 0.601 nan 8.290 nan 0.000 0.530 56 T N -3.555 111.033 114.554 0.057 0.000 3.118 56 T HA -0.037 4.696 4.350 0.639 0.000 0.260 56 T C 0.934 175.726 174.700 0.152 0.000 1.139 56 T CA -0.579 61.567 62.100 0.077 0.000 1.085 56 T CB -0.115 68.806 68.868 0.089 0.000 0.934 56 T HN 0.215 nan 8.240 nan 0.000 0.518 57 W N 3.116 124.427 121.300 0.019 0.000 2.231 57 W HA 0.363 5.399 4.660 0.625 0.000 0.341 57 W C -0.527 175.978 176.519 -0.023 0.000 1.298 57 W CA -0.423 56.934 57.345 0.021 0.000 1.266 57 W CB 0.283 29.766 29.460 0.038 0.000 1.172 57 W HN 0.030 nan 8.180 nan 0.000 0.568 58 D N 5.197 125.206 120.400 -0.652 0.000 2.471 58 D HA 0.075 5.098 4.640 0.639 0.000 0.245 58 D C 1.014 176.548 176.300 -1.277 0.000 1.116 58 D CA -0.422 53.140 54.000 -0.730 0.000 0.853 58 D CB 1.288 41.902 40.800 -0.310 0.000 1.123 58 D HN 0.591 nan 8.370 nan 0.000 0.540 59 K N 3.319 122.774 120.400 -1.575 0.000 2.211 59 K HA -0.176 4.527 4.320 0.639 0.000 0.204 59 K C 0.917 177.079 176.600 -0.730 0.000 1.047 59 K CA 1.065 56.485 56.287 -1.444 0.000 0.935 59 K CB -0.124 31.752 32.500 -1.039 0.000 0.728 59 K HN 0.441 nan 8.250 nan 0.000 0.452 60 H N 1.551 120.371 119.070 -0.416 0.000 2.389 60 H HA -0.068 4.863 4.556 0.625 0.000 0.299 60 H C 0.759 175.975 175.328 -0.186 0.000 1.081 60 H CA 1.776 57.682 56.048 -0.237 0.000 1.345 60 H CB 0.129 29.775 29.762 -0.193 0.000 1.393 60 H HN 0.694 nan 8.280 nan 0.000 0.520 61 D N -2.130 118.202 120.400 -0.114 0.000 2.525 61 D HA -0.024 4.999 4.640 0.639 0.000 0.231 61 D C 0.315 176.562 176.300 -0.089 0.000 1.216 61 D CA -0.190 53.761 54.000 -0.081 0.000 0.813 61 D CB -0.489 40.279 40.800 -0.053 0.000 1.108 61 D HN 0.008 nan 8.370 nan 0.000 0.524 62 N N 0.632 119.250 118.700 -0.136 0.000 2.725 62 N HA -0.183 4.940 4.740 0.639 0.000 0.249 62 N C -0.670 174.904 175.510 0.106 0.000 1.103 62 N CA 1.282 54.359 53.050 0.046 0.000 0.707 62 N CB -1.763 36.777 38.487 0.088 0.000 1.043 62 N HN 0.593 nan 8.380 nan 0.000 0.553 63 T N -3.159 111.408 114.554 0.022 0.000 2.849 63 T HA 0.644 5.377 4.350 0.639 0.000 0.284 63 T C 1.375 176.187 174.700 0.188 0.000 1.004 63 T CA 0.223 62.385 62.100 0.103 0.000 1.021 63 T CB 1.467 70.356 68.868 0.035 0.000 1.013 63 T HN 1.107 nan 8.240 nan 0.000 0.527 64 G N 0.387 109.320 108.800 0.222 0.000 2.569 64 G HA2 0.313 4.656 3.960 0.639 0.000 0.259 64 G HA3 0.313 4.656 3.960 0.639 0.000 0.259 64 G C 0.441 175.561 174.900 0.366 0.000 1.263 64 G CA 0.150 45.401 45.100 0.252 0.000 0.928 64 G HN 2.782 nan 8.290 nan 0.000 0.572 65 G N -2.950 106.059 108.800 0.348 0.000 2.756 65 G HA2 0.298 4.641 3.960 0.639 0.000 0.678 65 G HA3 0.298 4.641 3.960 0.639 0.000 0.678 65 G C 1.168 176.190 174.900 0.203 0.000 1.349 65 G CA 1.201 46.469 45.100 0.280 0.000 0.847 65 G HN 2.474 nan 8.290 nan 0.000 0.548 66 S N -1.208 114.572 115.700 0.133 0.000 2.453 66 S HA -0.074 4.779 4.470 0.639 0.000 0.231 66 S C 1.897 176.583 174.600 0.143 0.000 1.005 66 S CA 1.788 60.078 58.200 0.150 0.000 0.949 66 S CB -0.273 62.987 63.200 0.101 0.000 0.774 66 S HN 1.331 nan 8.310 nan 0.000 0.510 67 Y N 2.861 123.147 120.300 -0.024 0.000 2.128 67 Y HA -0.020 4.910 4.550 0.634 0.000 0.284 67 Y C 2.409 178.254 175.900 -0.092 0.000 1.154 67 Y CA 1.630 59.662 58.100 -0.114 0.000 1.149 67 Y CB -0.932 37.377 38.460 -0.252 0.000 0.976 67 Y HN 0.349 nan 8.280 nan 0.000 0.505 68 G N -1.430 107.396 108.800 0.042 0.000 2.712 68 G HA2 0.138 4.481 3.960 0.639 0.000 0.212 68 G HA3 0.138 4.481 3.960 0.639 0.000 0.212 68 G C 1.240 176.194 174.900 0.090 0.000 1.142 68 G CA 0.334 45.452 45.100 0.030 0.000 0.789 68 G HN 0.909 nan 8.290 nan 0.000 0.535 69 G N 0.444 109.333 108.800 0.149 0.000 2.305 69 G HA2 -0.294 4.049 3.960 0.639 0.000 0.287 69 G HA3 -0.294 4.049 3.960 0.639 0.000 0.287 69 G C 1.111 176.248 174.900 0.396 0.000 1.036 69 G CA 1.376 46.637 45.100 0.268 0.000 0.887 69 G HN 1.108 nan 8.290 nan 0.000 0.505 70 T N -3.479 111.305 114.554 0.384 0.000 3.118 70 T HA -0.035 4.698 4.350 0.639 0.000 0.260 70 T C 1.760 176.670 174.700 0.350 0.000 1.139 70 T CA 1.286 63.634 62.100 0.412 0.000 1.085 70 T CB -0.114 68.999 68.868 0.407 0.000 0.934 70 T HN 0.682 nan 8.240 nan 0.000 0.518 71 Y N 3.366 123.810 120.300 0.239 0.000 2.384 71 Y HA -0.169 4.759 4.550 0.630 0.000 0.289 71 Y C 2.481 178.442 175.900 0.102 0.000 1.152 71 Y CA 1.365 59.525 58.100 0.099 0.000 1.258 71 Y CB -0.267 38.107 38.460 -0.143 0.000 0.979 71 Y HN 0.280 nan 8.280 nan 0.000 0.549 72 R N -0.648 119.939 120.500 0.146 0.000 2.241 72 R HA -0.082 4.642 4.340 0.639 0.000 0.224 72 R C -0.337 175.857 176.300 -0.177 0.000 1.101 72 R CA 0.512 56.578 56.100 -0.057 0.000 0.995 72 R CB -0.932 29.369 30.300 0.002 0.000 0.870 72 R HN 0.269 nan 8.270 nan 0.000 0.463 73 F N 1.354 121.335 119.950 0.052 0.000 2.379 73 F HA 0.274 5.181 4.527 0.633 0.000 0.332 73 F C 1.679 177.136 175.800 -0.572 0.000 1.096 73 F CA -1.028 56.906 58.000 -0.110 0.000 1.105 73 F CB 1.544 40.502 39.000 -0.070 0.000 1.189 73 F HN -0.249 nan 8.300 nan 0.000 0.515 74 K N 1.888 121.951 120.400 -0.562 0.000 2.074 74 K HA -0.249 4.454 4.320 0.639 0.000 0.209 74 K C 2.057 178.123 176.600 -0.890 0.000 1.048 74 K CA 1.796 57.295 56.287 -1.314 0.000 0.926 74 K CB -0.037 32.134 32.500 -0.549 0.000 0.713 74 K HN 0.623 nan 8.250 nan 0.000 0.444 75 K N 0.766 120.921 120.400 -0.408 0.000 2.032 75 K HA -0.241 4.462 4.320 0.639 0.000 0.209 75 K C 2.030 178.493 176.600 -0.227 0.000 1.048 75 K CA 2.051 58.190 56.287 -0.246 0.000 0.927 75 K CB -0.038 32.383 32.500 -0.132 0.000 0.712 75 K HN 0.221 nan 8.250 nan 0.000 0.441 76 E N -0.249 119.825 120.200 -0.210 0.000 2.076 76 E HA -0.138 4.595 4.350 0.639 0.000 0.190 76 E C 1.895 178.392 176.600 -0.171 0.000 0.979 76 E CA 0.978 57.316 56.400 -0.103 0.000 0.807 76 E CB -0.214 29.506 29.700 0.033 0.000 0.761 76 E HN 0.488 nan 8.360 nan 0.000 0.454 77 F N -0.001 119.698 119.950 -0.419 0.000 2.365 77 F HA 0.057 4.967 4.527 0.637 0.000 0.300 77 F C 1.400 177.063 175.800 -0.228 0.000 1.090 77 F CA 0.327 57.938 58.000 -0.648 0.000 1.408 77 F CB -0.117 38.193 39.000 -1.151 0.000 1.060 77 F HN -0.101 nan 8.300 nan 0.000 0.534 78 N N 0.626 119.228 118.700 -0.163 0.000 2.322 78 N HA -0.051 5.072 4.740 0.639 0.000 0.194 78 N C -0.336 175.177 175.510 0.004 0.000 1.126 78 N CA 0.232 53.270 53.050 -0.020 0.000 0.845 78 N CB -0.563 37.860 38.487 -0.107 0.000 0.976 78 N HN 0.307 nan 8.380 nan 0.000 0.475 79 D N 1.628 122.035 120.400 0.012 0.000 2.520 79 D HA -0.016 5.007 4.640 0.639 0.000 0.243 79 D C -1.412 174.938 176.300 0.083 0.000 1.160 79 D CA -1.391 52.635 54.000 0.044 0.000 0.877 79 D CB 1.304 42.141 40.800 0.061 0.000 1.150 79 D HN 0.044 nan 8.370 nan 0.000 0.494 80 P HA -0.128 nan 4.420 nan 0.000 0.217 80 P C 1.212 178.583 177.300 0.118 0.000 1.148 80 P CA 1.019 64.169 63.100 0.084 0.000 0.828 80 P CB 0.222 31.961 31.700 0.064 0.000 0.783 81 S N -0.930 114.840 115.700 0.117 0.000 2.442 81 S HA -0.091 4.762 4.470 0.639 0.000 0.236 81 S C 1.392 176.157 174.600 0.275 0.000 1.007 81 S CA 1.022 59.317 58.200 0.158 0.000 0.965 81 S CB -0.763 62.467 63.200 0.051 0.000 0.773 81 S HN 0.243 nan 8.310 nan 0.000 0.504 82 N N 1.413 120.262 118.700 0.248 0.000 2.322 82 N HA 0.276 5.399 4.740 0.639 0.000 0.194 82 N C 0.098 175.740 175.510 0.220 0.000 1.126 82 N CA 0.008 53.240 53.050 0.302 0.000 0.845 82 N CB -0.032 38.672 38.487 0.361 0.000 0.976 82 N HN 0.317 nan 8.380 nan 0.000 0.475 83 A N 0.027 122.954 122.820 0.178 0.000 2.566 83 A HA 0.407 5.110 4.320 0.639 0.000 0.245 83 A C 1.507 179.161 177.584 0.117 0.000 1.056 83 A CA 0.902 53.022 52.037 0.138 0.000 0.757 83 A CB -0.402 18.669 19.000 0.118 0.000 0.979 83 A HN 0.462 nan 8.150 nan 0.000 0.508 84 G N 1.249 110.108 108.800 0.099 0.000 2.258 84 G HA2 -0.263 4.081 3.960 0.639 0.000 0.233 84 G HA3 -0.263 4.081 3.960 0.639 0.000 0.233 84 G C 0.850 175.805 174.900 0.092 0.000 1.006 84 G CA 0.386 45.526 45.100 0.068 0.000 0.620 84 G HN 0.801 nan 8.290 nan 0.000 0.511 85 L N 0.633 121.922 121.223 0.109 0.000 2.362 85 L HA -0.020 4.703 4.340 0.639 0.000 0.219 85 L C 2.874 179.838 176.870 0.157 0.000 1.134 85 L CA 1.598 56.483 54.840 0.074 0.000 0.807 85 L CB -0.354 41.698 42.059 -0.012 0.000 0.927 85 L HN 0.327 nan 8.230 nan 0.000 0.447 86 Q N -0.027 119.896 119.800 0.205 0.000 2.248 86 Q HA -0.202 4.521 4.340 0.639 0.000 0.208 86 Q C 1.934 178.048 176.000 0.191 0.000 0.984 86 Q CA 1.391 57.306 55.803 0.186 0.000 0.875 86 Q CB -0.281 28.499 28.738 0.071 0.000 0.910 86 Q HN 0.498 nan 8.270 nan 0.000 0.433 87 N N -0.302 118.491 118.700 0.156 0.000 2.120 87 N HA -0.114 5.009 4.740 0.639 0.000 0.188 87 N C 1.806 177.409 175.510 0.154 0.000 1.024 87 N CA 1.476 54.618 53.050 0.153 0.000 0.852 87 N CB -0.387 38.172 38.487 0.119 0.000 1.003 87 N HN 0.415 nan 8.380 nan 0.000 0.424 88 G N 0.408 109.276 108.800 0.114 0.000 2.402 88 G HA2 -0.221 4.123 3.960 0.639 0.000 0.216 88 G HA3 -0.221 4.123 3.960 0.639 0.000 0.216 88 G C 1.395 176.362 174.900 0.112 0.000 1.162 88 G CA 0.086 45.221 45.100 0.060 0.000 0.777 88 G HN 0.252 nan 8.290 nan 0.000 0.539 89 F N 1.615 121.574 119.950 0.015 0.000 2.102 89 F HA -0.040 4.870 4.527 0.639 0.000 0.298 89 F C 2.616 178.461 175.800 0.075 0.000 1.105 89 F CA 1.997 60.049 58.000 0.086 0.000 1.239 89 F CB 0.065 39.177 39.000 0.187 0.000 0.991 89 F HN 0.116 nan 8.300 nan 0.000 0.474 90 K N 0.283 120.794 120.400 0.186 0.000 2.057 90 K HA -0.237 4.466 4.320 0.639 0.000 0.207 90 K C 2.012 178.547 176.600 -0.108 0.000 1.049 90 K CA 1.867 58.179 56.287 0.041 0.000 0.931 90 K CB -1.186 31.363 32.500 0.081 0.000 0.714 90 K HN 0.341 nan 8.250 nan 0.000 0.440 91 F N 0.808 120.567 119.950 -0.318 0.000 2.120 91 F HA -0.142 4.769 4.527 0.640 0.000 0.300 91 F C 1.464 177.054 175.800 -0.351 0.000 1.095 91 F CA 1.654 59.348 58.000 -0.510 0.000 1.249 91 F CB -0.109 38.434 39.000 -0.763 0.000 0.995 91 F HN 0.008 nan 8.300 nan 0.000 0.480 92 L N -0.189 120.997 121.223 -0.062 0.000 2.395 92 L HA -0.077 4.646 4.340 0.639 0.000 0.218 92 L C 2.350 179.060 176.870 -0.268 0.000 1.130 92 L CA 0.311 55.068 54.840 -0.138 0.000 0.826 92 L CB -0.657 41.371 42.059 -0.053 0.000 0.941 92 L HN 0.091 nan 8.230 nan 0.000 0.451 93 E N 0.866 120.873 120.200 -0.321 0.000 2.049 93 E HA -0.205 4.529 4.350 0.639 0.000 0.198 93 E C -0.388 176.094 176.600 -0.197 0.000 1.007 93 E CA 1.772 58.009 56.400 -0.272 0.000 0.809 93 E CB -1.330 28.233 29.700 -0.228 0.000 0.749 93 E HN 0.400 nan 8.360 nan 0.000 0.450 94 P HA -0.094 nan 4.420 nan 0.000 0.220 94 P C 1.627 178.816 177.300 -0.184 0.000 1.148 94 P CA 0.884 63.857 63.100 -0.211 0.000 0.803 94 P CB -0.086 31.462 31.700 -0.253 0.000 0.782 95 I N -0.172 120.282 120.570 -0.195 0.000 2.179 95 I HA -0.222 4.331 4.170 0.639 0.000 0.242 95 I C 2.598 178.717 176.117 0.003 0.000 1.088 95 I CA 1.627 62.878 61.300 -0.080 0.000 1.357 95 I CB -2.015 35.896 38.000 -0.148 0.000 1.051 95 I HN 0.123 nan 8.210 nan 0.000 0.409 96 H N 0.797 119.761 119.070 -0.177 0.000 2.387 96 H HA -0.186 4.753 4.556 0.638 0.000 0.299 96 H C 2.395 177.613 175.328 -0.185 0.000 1.090 96 H CA 1.417 57.348 56.048 -0.195 0.000 1.332 96 H CB 0.335 29.963 29.762 -0.223 0.000 1.386 96 H HN 0.192 nan 8.280 nan 0.000 0.516 97 K N 0.748 121.107 120.400 -0.068 0.000 2.057 97 K HA -0.201 4.502 4.320 0.639 0.000 0.207 97 K C 2.162 178.648 176.600 -0.190 0.000 1.049 97 K CA 1.807 58.011 56.287 -0.137 0.000 0.931 97 K CB 0.036 32.453 32.500 -0.138 0.000 0.714 97 K HN 0.335 nan 8.250 nan 0.000 0.440 98 E N -0.742 119.300 120.200 -0.264 0.000 2.107 98 E HA -0.113 4.621 4.350 0.639 0.000 0.191 98 E C -0.334 175.826 176.600 -0.734 0.000 0.982 98 E CA 0.736 56.816 56.400 -0.533 0.000 0.809 98 E CB 0.186 29.460 29.700 -0.710 0.000 0.756 98 E HN 0.235 nan 8.360 nan 0.000 0.459 99 F N 0.637 120.450 119.950 -0.228 0.000 2.471 99 F HA 0.305 5.215 4.527 0.639 0.000 0.318 99 F C -1.894 173.589 175.800 -0.529 0.000 1.308 99 F CA -1.998 55.708 58.000 -0.490 0.000 1.162 99 F CB 1.568 40.116 39.000 -0.754 0.000 1.383 99 F HN 0.004 nan 8.300 nan 0.000 0.552 100 P HA -0.136 nan 4.420 nan 0.000 0.230 100 P C 1.421 178.720 177.300 -0.003 0.000 1.158 100 P CA 1.038 64.088 63.100 -0.083 0.000 0.769 100 P CB -0.076 31.585 31.700 -0.065 0.000 0.807 101 W N -0.258 121.102 121.300 0.100 0.000 2.519 101 W HA 0.135 5.179 4.660 0.640 0.000 0.266 101 W C 0.753 177.342 176.519 0.118 0.000 1.253 101 W CA -0.452 56.942 57.345 0.081 0.000 1.274 101 W CB -1.338 28.149 29.460 0.046 0.000 1.114 101 W HN -0.155 nan 8.180 nan 0.000 0.596 102 I N 4.005 124.398 120.570 -0.295 0.000 2.588 102 I HA -0.003 4.550 4.170 0.639 0.000 0.283 102 I C 1.178 177.319 176.117 0.040 0.000 1.119 102 I CA -0.010 61.185 61.300 -0.175 0.000 1.419 102 I CB 1.002 38.645 38.000 -0.595 0.000 1.394 102 I HN -0.102 nan 8.210 nan 0.000 0.562 103 S N 4.387 120.140 115.700 0.089 0.000 2.584 103 S HA 0.101 4.955 4.470 0.639 0.000 0.270 103 S C 1.043 175.544 174.600 -0.164 0.000 1.346 103 S CA -0.352 57.856 58.200 0.014 0.000 1.018 103 S CB 1.542 64.731 63.200 -0.018 0.000 0.899 103 S HN 0.735 nan 8.310 nan 0.000 0.542 104 S N 2.188 117.772 115.700 -0.194 0.000 2.368 104 S HA -0.016 4.837 4.470 0.639 0.000 0.225 104 S C 2.152 176.251 174.600 -0.836 0.000 1.030 104 S CA 1.313 59.172 58.200 -0.569 0.000 0.999 104 S CB -1.207 61.782 63.200 -0.352 0.000 0.844 104 S HN 0.960 nan 8.310 nan 0.000 0.459 105 G N 1.627 110.216 108.800 -0.352 0.000 2.418 105 G HA2 -0.235 4.108 3.960 0.639 0.000 0.217 105 G HA3 -0.235 4.108 3.960 0.639 0.000 0.217 105 G C 1.046 175.932 174.900 -0.023 0.000 1.158 105 G CA 1.104 46.130 45.100 -0.122 0.000 0.771 105 G HN 0.376 nan 8.290 nan 0.000 0.545 106 D N -0.111 120.292 120.400 0.006 0.000 2.117 106 D HA -0.078 4.945 4.640 0.639 0.000 0.197 106 D C 2.363 178.760 176.300 0.161 0.000 0.987 106 D CA 0.455 54.636 54.000 0.301 0.000 0.829 106 D CB -0.284 40.763 40.800 0.412 0.000 0.961 106 D HN 0.224 nan 8.370 nan 0.000 0.460 107 L N -0.194 120.915 121.223 -0.190 0.000 2.027 107 L HA -0.059 4.664 4.340 0.639 0.000 0.206 107 L C 2.083 178.885 176.870 -0.113 0.000 1.074 107 L CA 1.470 56.119 54.840 -0.318 0.000 0.745 107 L CB -0.744 40.926 42.059 -0.649 0.000 0.898 107 L HN 0.028 nan 8.230 nan 0.000 0.433 108 F N -0.542 119.391 119.950 -0.028 0.000 2.134 108 F HA -0.250 4.662 4.527 0.641 0.000 0.299 108 F C 2.706 178.531 175.800 0.041 0.000 1.097 108 F CA 0.942 58.944 58.000 0.004 0.000 1.264 108 F CB -0.759 38.267 39.000 0.043 0.000 1.001 108 F HN 0.296 nan 8.300 nan 0.000 0.479 109 S N 0.622 116.494 115.700 0.287 0.000 2.368 109 S HA -0.180 4.673 4.470 0.639 0.000 0.224 109 S C 1.833 176.541 174.600 0.180 0.000 1.029 109 S CA 0.867 59.237 58.200 0.282 0.000 0.988 109 S CB -0.935 62.503 63.200 0.396 0.000 0.838 109 S HN 0.287 nan 8.310 nan 0.000 0.462 110 L N 2.927 124.140 121.223 -0.017 0.000 2.131 110 L HA 0.177 4.900 4.340 0.639 0.000 0.210 110 L C 2.408 179.125 176.870 -0.255 0.000 1.092 110 L CA 1.749 56.291 54.840 -0.496 0.000 0.759 110 L CB -1.419 40.120 42.059 -0.867 0.000 0.903 110 L HN 0.397 nan 8.230 nan 0.000 0.435 111 G N -0.925 107.803 108.800 -0.120 0.000 2.476 111 G HA2 -0.270 4.073 3.960 0.639 0.000 0.218 111 G HA3 -0.270 4.073 3.960 0.639 0.000 0.218 111 G C 1.519 176.403 174.900 -0.027 0.000 1.164 111 G CA 0.682 45.734 45.100 -0.079 0.000 0.768 111 G HN 0.584 nan 8.290 nan 0.000 0.560 112 G N 0.263 109.124 108.800 0.102 0.000 2.421 112 G HA2 -0.130 4.213 3.960 0.639 0.000 0.216 112 G HA3 -0.130 4.213 3.960 0.639 0.000 0.216 112 G C 1.804 176.867 174.900 0.271 0.000 1.171 112 G CA 1.226 46.482 45.100 0.259 0.000 0.775 112 G HN 0.327 nan 8.290 nan 0.000 0.543 113 V N 1.089 121.157 119.914 0.256 0.000 2.287 113 V HA -0.208 4.295 4.120 0.639 0.000 0.248 113 V C 3.184 179.346 176.094 0.112 0.000 1.053 113 V CA 2.434 64.880 62.300 0.242 0.000 1.027 113 V CB -1.008 30.945 31.823 0.217 0.000 0.646 113 V HN 0.402 nan 8.190 nan 0.000 0.447 114 T N 0.349 114.872 114.554 -0.052 0.000 2.708 114 T HA -0.169 4.564 4.350 0.639 0.000 0.266 114 T C 2.077 176.651 174.700 -0.211 0.000 1.037 114 T CA 1.646 63.559 62.100 -0.313 0.000 1.146 114 T CB -0.490 67.971 68.868 -0.678 0.000 0.865 114 T HN 0.577 nan 8.240 nan 0.000 0.435 115 A N 1.106 123.839 122.820 -0.146 0.000 1.883 115 A HA -0.083 4.620 4.320 0.639 0.000 0.217 115 A C 2.613 180.140 177.584 -0.094 0.000 1.186 115 A CA 1.610 53.580 52.037 -0.112 0.000 0.624 115 A CB -1.162 17.785 19.000 -0.089 0.000 0.822 115 A HN 0.344 nan 8.150 nan 0.000 0.444 116 V N 0.085 119.923 119.914 -0.127 0.000 2.255 116 V HA -0.351 4.152 4.120 0.639 0.000 0.247 116 V C 2.703 178.645 176.094 -0.252 0.000 1.051 116 V CA 2.385 64.501 62.300 -0.307 0.000 1.018 116 V CB -0.985 30.545 31.823 -0.489 0.000 0.641 116 V HN 0.649 nan 8.190 nan 0.000 0.445 117 Q N -0.736 119.004 119.800 -0.100 0.000 2.079 117 Q HA -0.193 4.530 4.340 0.639 0.000 0.200 117 Q C 2.339 178.365 176.000 0.044 0.000 0.974 117 Q CA 1.314 57.118 55.803 0.002 0.000 0.840 117 Q CB -0.214 28.636 28.738 0.187 0.000 0.898 117 Q HN 0.601 nan 8.270 nan 0.000 0.430 118 E N 0.444 120.665 120.200 0.034 0.000 2.150 118 E HA -0.089 4.644 4.350 0.639 0.000 0.193 118 E C 1.473 178.094 176.600 0.035 0.000 0.985 118 E CA 0.893 57.315 56.400 0.036 0.000 0.814 118 E CB -0.023 29.663 29.700 -0.024 0.000 0.752 118 E HN 0.443 nan 8.360 nan 0.000 0.466 119 M N 0.181 119.792 119.600 0.018 0.000 2.608 119 M HA 0.026 4.889 4.480 0.639 0.000 0.224 119 M C -0.267 176.091 176.300 0.096 0.000 1.204 119 M CA 0.341 55.675 55.300 0.056 0.000 0.984 119 M CB -0.018 32.620 32.600 0.063 0.000 1.691 119 M HN -0.029 nan 8.290 nan 0.000 0.469 120 Q N -1.396 118.452 119.800 0.079 0.000 2.493 120 Q HA -0.126 4.597 4.340 0.639 0.000 0.260 120 Q C 0.463 176.564 176.000 0.168 0.000 0.905 120 Q CA 0.277 56.160 55.803 0.134 0.000 1.140 120 Q CB -2.258 26.579 28.738 0.165 0.000 1.435 120 Q HN 0.743 nan 8.270 nan 0.000 0.581 121 G N 1.134 109.881 108.800 -0.089 0.000 2.535 121 G HA2 0.524 4.867 3.960 0.639 0.000 0.282 121 G HA3 0.524 4.867 3.960 0.639 0.000 0.282 121 G C -2.167 172.369 174.900 -0.608 0.000 1.350 121 G CA -0.756 43.971 45.100 -0.623 0.000 1.039 121 G HN 0.036 nan 8.290 nan 0.000 0.509 122 P HA 0.177 nan 4.420 nan 0.000 0.272 122 P C -0.609 176.557 177.300 -0.224 0.000 1.230 122 P CA -0.444 62.390 63.100 -0.443 0.000 0.788 122 P CB 0.752 32.157 31.700 -0.492 0.000 0.949 123 K N 1.676 122.040 120.400 -0.060 0.000 2.448 123 K HA 0.218 4.922 4.320 0.639 0.000 0.278 123 K C 0.186 176.780 176.600 -0.010 0.000 1.009 123 K CA 0.049 56.329 56.287 -0.011 0.000 0.995 123 K CB 0.005 32.513 32.500 0.012 0.000 0.917 123 K HN 0.405 nan 8.250 nan 0.000 0.481 124 I N 5.349 125.949 120.570 0.050 0.000 2.390 124 I HA 0.237 4.790 4.170 0.639 0.000 0.283 124 I C -2.303 173.886 176.117 0.119 0.000 1.016 124 I CA -2.949 58.407 61.300 0.094 0.000 1.151 124 I CB 1.027 39.151 38.000 0.205 0.000 1.293 124 I HN 0.136 nan 8.210 nan 0.000 0.458 125 P HA 0.049 nan 4.420 nan 0.000 0.268 125 P C -1.034 176.321 177.300 0.092 0.000 1.205 125 P CA 0.198 63.304 63.100 0.010 0.000 0.771 125 P CB 0.562 32.212 31.700 -0.083 0.000 0.858 126 W N 4.038 125.261 121.300 -0.128 0.000 2.998 126 W HA 0.463 5.503 4.660 0.634 0.000 0.335 126 W C -1.074 175.322 176.519 -0.205 0.000 1.110 126 W CA -0.604 56.702 57.345 -0.066 0.000 1.230 126 W CB 1.686 31.255 29.460 0.182 0.000 1.405 126 W HN 0.214 nan 8.180 nan 0.000 0.493 127 R N 4.346 124.218 120.500 -1.047 0.000 2.637 127 R HA 0.620 5.343 4.340 0.639 0.000 0.291 127 R C -0.082 175.275 176.300 -1.571 0.000 0.963 127 R CA -0.729 54.686 56.100 -1.141 0.000 0.901 127 R CB 1.315 31.027 30.300 -0.981 0.000 1.160 127 R HN 0.670 nan 8.270 nan 0.000 0.457 128 C N -0.799 117.806 119.300 -1.159 0.000 2.365 128 C HA 0.897 5.741 4.460 0.639 0.000 0.374 128 C C 1.345 176.190 174.990 -0.241 0.000 1.318 128 C CA 0.455 58.973 59.018 -0.833 0.000 2.239 128 C CB 0.524 27.902 27.740 -0.602 0.000 2.144 128 C HN 1.044 nan 8.230 nan 0.000 0.581 129 G N 0.390 109.162 108.800 -0.048 0.000 2.175 129 G HA2 -0.124 4.219 3.960 0.639 0.000 0.182 129 G HA3 -0.124 4.219 3.960 0.639 0.000 0.182 129 G C 0.001 174.866 174.900 -0.057 0.000 1.003 129 G CA -0.192 44.924 45.100 0.027 0.000 0.666 129 G HN 0.979 nan 8.290 nan 0.000 0.506 130 R N -0.199 120.217 120.500 -0.141 0.000 2.679 130 R HA 0.474 5.197 4.340 0.639 0.000 0.268 130 R C -0.114 175.876 176.300 -0.515 0.000 1.044 130 R CA 0.167 56.012 56.100 -0.425 0.000 1.105 130 R CB 1.135 31.270 30.300 -0.274 0.000 0.989 130 R HN 0.103 nan 8.270 nan 0.000 0.447 131 V N 2.712 122.001 119.914 -1.042 0.000 2.588 131 V HA 0.090 4.594 4.120 0.639 0.000 0.304 131 V C -0.620 175.219 176.094 -0.425 0.000 1.042 131 V CA -1.031 60.952 62.300 -0.528 0.000 0.877 131 V CB 1.936 33.589 31.823 -0.284 0.000 0.996 131 V HN 0.680 nan 8.190 nan 0.000 0.425 132 D N 3.254 123.558 120.400 -0.160 0.000 2.493 132 D HA 0.291 5.314 4.640 0.639 0.000 0.240 132 D C 0.563 176.888 176.300 0.042 0.000 1.142 132 D CA 0.570 54.548 54.000 -0.037 0.000 0.872 132 D CB 0.952 41.768 40.800 0.026 0.000 1.173 132 D HN 0.790 nan 8.370 nan 0.000 0.467 133 T N -0.527 114.101 114.554 0.123 0.000 2.940 133 T HA 0.673 5.407 4.350 0.639 0.000 0.288 133 T C -2.627 172.231 174.700 0.264 0.000 1.033 133 T CA -2.183 60.023 62.100 0.177 0.000 1.033 133 T CB 1.817 70.788 68.868 0.172 0.000 1.079 133 T HN -0.062 nan 8.240 nan 0.000 0.496 134 P HA 0.203 nan 4.420 nan 0.000 0.271 134 P C 0.845 177.999 177.300 -0.243 0.000 1.244 134 P CA -0.383 62.752 63.100 0.057 0.000 0.793 134 P CB 0.468 32.170 31.700 0.004 0.000 0.984 135 E N 0.868 120.594 120.200 -0.790 0.000 2.160 135 E HA -0.269 4.464 4.350 0.639 0.000 0.195 135 E C 1.067 177.324 176.600 -0.571 0.000 0.991 135 E CA 1.590 57.136 56.400 -1.423 0.000 0.810 135 E CB -0.236 28.735 29.700 -1.214 0.000 0.742 135 E HN 0.493 nan 8.360 nan 0.000 0.466 136 D N -0.605 119.616 120.400 -0.298 0.000 2.371 136 D HA -0.128 4.895 4.640 0.639 0.000 0.221 136 D C 1.621 177.877 176.300 -0.074 0.000 0.986 136 D CA 1.380 55.289 54.000 -0.152 0.000 0.899 136 D CB -0.541 40.202 40.800 -0.096 0.000 0.902 136 D HN 0.247 nan 8.370 nan 0.000 0.530 137 T N -3.757 110.769 114.554 -0.047 0.000 3.081 137 T HA 0.046 4.780 4.350 0.639 0.000 0.250 137 T C 0.730 175.478 174.700 0.081 0.000 1.100 137 T CA -0.283 61.848 62.100 0.052 0.000 1.038 137 T CB -0.804 68.139 68.868 0.124 0.000 0.962 137 T HN -0.065 nan 8.240 nan 0.000 0.516 138 T N 5.797 120.373 114.554 0.038 0.000 2.867 138 T HA 0.250 4.983 4.350 0.639 0.000 0.297 138 T C -2.351 172.386 174.700 0.062 0.000 0.989 138 T CA -0.808 61.347 62.100 0.092 0.000 1.159 138 T CB 0.679 69.585 68.868 0.064 0.000 0.928 138 T HN 0.338 nan 8.240 nan 0.000 0.538 139 P HA 0.204 nan 4.420 nan 0.000 0.271 139 P C -0.284 177.036 177.300 0.033 0.000 1.218 139 P CA -0.530 62.606 63.100 0.061 0.000 0.780 139 P CB 0.651 32.400 31.700 0.081 0.000 0.901 140 D N 1.542 121.952 120.400 0.016 0.000 2.390 140 D HA 0.036 5.059 4.640 0.639 0.000 0.236 140 D C 0.587 176.894 176.300 0.011 0.000 1.189 140 D CA 0.509 54.511 54.000 0.005 0.000 0.887 140 D CB 0.117 40.917 40.800 0.001 0.000 1.198 140 D HN 0.275 nan 8.370 nan 0.000 0.444 141 N N -0.076 118.626 118.700 0.004 0.000 2.381 141 N HA 0.318 5.441 4.740 0.639 0.000 0.241 141 N C 1.260 176.783 175.510 0.022 0.000 1.279 141 N CA 0.810 53.867 53.050 0.011 0.000 0.896 141 N CB 0.630 39.121 38.487 0.008 0.000 1.118 141 N HN 0.600 nan 8.380 nan 0.000 0.438 142 G N 0.046 108.863 108.800 0.028 0.000 2.163 142 G HA2 -0.264 4.079 3.960 0.639 0.000 0.213 142 G HA3 -0.264 4.079 3.960 0.639 0.000 0.213 142 G C 0.835 175.783 174.900 0.079 0.000 0.991 142 G CA -0.057 45.073 45.100 0.051 0.000 0.653 142 G HN 0.563 nan 8.290 nan 0.000 0.518 143 R N -0.653 119.883 120.500 0.060 0.000 2.280 143 R HA 0.366 5.089 4.340 0.639 0.000 0.195 143 R C 1.059 177.467 176.300 0.181 0.000 0.935 143 R CA 0.090 56.248 56.100 0.097 0.000 1.033 143 R CB 0.157 30.481 30.300 0.039 0.000 0.964 143 R HN 0.415 nan 8.270 nan 0.000 0.489 144 L N 2.267 123.514 121.223 0.039 0.000 2.399 144 L HA 0.324 5.047 4.340 0.639 0.000 0.266 144 L C -1.983 174.826 176.870 -0.101 0.000 1.114 144 L CA -2.258 52.529 54.840 -0.089 0.000 0.804 144 L CB 0.470 42.250 42.059 -0.465 0.000 1.146 144 L HN -0.138 nan 8.230 nan 0.000 0.451 145 P HA 0.132 nan 4.420 nan 0.000 0.278 145 P C -1.304 175.961 177.300 -0.058 0.000 1.238 145 P CA -0.548 62.203 63.100 -0.581 0.000 0.794 145 P CB 0.689 31.714 31.700 -1.126 0.000 0.955 146 D N 0.981 121.418 120.400 0.063 0.000 2.362 146 D HA 0.189 5.212 4.640 0.639 0.000 0.242 146 D C 1.088 177.401 176.300 0.021 0.000 1.132 146 D CA -0.112 53.886 54.000 -0.004 0.000 0.907 146 D CB 0.758 41.440 40.800 -0.195 0.000 1.195 146 D HN 0.361 nan 8.370 nan 0.000 0.429 147 A N 1.354 124.212 122.820 0.063 0.000 2.220 147 A HA -0.048 4.656 4.320 0.639 0.000 0.211 147 A C 0.959 178.568 177.584 0.042 0.000 1.176 147 A CA 0.131 52.192 52.037 0.040 0.000 0.834 147 A CB 0.096 19.035 19.000 -0.101 0.000 0.868 147 A HN 0.508 nan 8.150 nan 0.000 0.488 148 D N -0.471 119.961 120.400 0.053 0.000 2.395 148 D HA 0.115 5.138 4.640 0.639 0.000 0.226 148 D C 0.218 176.524 176.300 0.009 0.000 1.146 148 D CA 0.070 54.120 54.000 0.084 0.000 0.830 148 D CB 0.181 41.046 40.800 0.109 0.000 0.958 148 D HN 0.057 nan 8.370 nan 0.000 0.501 149 K N 0.487 120.862 120.400 -0.041 0.000 2.312 149 K HA 0.356 5.059 4.320 0.639 0.000 0.236 149 K C 0.058 176.739 176.600 0.134 0.000 1.079 149 K CA -0.560 55.688 56.287 -0.064 0.000 0.900 149 K CB 1.117 33.321 32.500 -0.492 0.000 1.297 149 K HN 0.123 nan 8.250 nan 0.000 0.498 150 D N -1.441 119.081 120.400 0.203 0.000 2.588 150 D HA 0.360 5.383 4.640 0.639 0.000 0.268 150 D C 0.783 177.278 176.300 0.324 0.000 1.176 150 D CA -0.573 53.576 54.000 0.250 0.000 1.080 150 D CB 0.144 41.068 40.800 0.207 0.000 1.186 150 D HN 0.328 nan 8.370 nan 0.000 0.619 151 A N -0.455 122.543 122.820 0.296 0.000 1.933 151 A HA -0.179 4.525 4.320 0.639 0.000 0.218 151 A C 1.769 179.553 177.584 0.333 0.000 1.175 151 A CA 2.163 54.423 52.037 0.372 0.000 0.628 151 A CB -1.120 18.073 19.000 0.322 0.000 0.814 151 A HN 0.701 nan 8.150 nan 0.000 0.444 152 D N -1.981 118.563 120.400 0.241 0.000 2.144 152 D HA -0.209 4.814 4.640 0.639 0.000 0.199 152 D C 1.688 178.139 176.300 0.251 0.000 0.984 152 D CA 1.551 55.669 54.000 0.197 0.000 0.834 152 D CB -0.260 40.632 40.800 0.154 0.000 0.955 152 D HN 0.549 nan 8.370 nan 0.000 0.465 153 Y N 0.317 120.733 120.300 0.194 0.000 2.145 153 Y HA -0.183 4.741 4.550 0.624 0.000 0.286 153 Y C 2.085 178.160 175.900 0.291 0.000 1.145 153 Y CA 1.470 59.696 58.100 0.210 0.000 1.148 153 Y CB -0.496 38.068 38.460 0.174 0.000 0.981 153 Y HN -0.099 nan 8.280 nan 0.000 0.507 154 V N 1.203 121.326 119.914 0.349 0.000 2.287 154 V HA -0.336 4.167 4.120 0.639 0.000 0.248 154 V C 2.568 178.936 176.094 0.456 0.000 1.053 154 V CA 2.393 64.928 62.300 0.392 0.000 1.027 154 V CB -0.827 31.263 31.823 0.445 0.000 0.646 154 V HN 0.393 nan 8.190 nan 0.000 0.447 155 R N -0.204 120.546 120.500 0.417 0.000 2.080 155 R HA -0.185 4.538 4.340 0.639 0.000 0.236 155 R C 2.397 178.842 176.300 0.241 0.000 1.137 155 R CA 2.316 58.629 56.100 0.355 0.000 0.943 155 R CB -0.610 29.812 30.300 0.203 0.000 0.846 155 R HN 0.534 nan 8.270 nan 0.000 0.431 156 T N 0.742 115.384 114.554 0.147 0.000 2.746 156 T HA -0.171 4.563 4.350 0.639 0.000 0.267 156 T C 1.339 176.049 174.700 0.017 0.000 1.039 156 T CA 1.511 63.652 62.100 0.070 0.000 1.142 156 T CB -0.415 68.481 68.868 0.047 0.000 0.866 156 T HN 0.306 nan 8.240 nan 0.000 0.444 157 F N 1.167 120.996 119.950 -0.201 0.000 2.065 157 F HA -0.120 4.356 4.527 -0.084 0.000 0.298 157 F C 1.708 177.415 175.800 -0.155 0.000 1.112 157 F CA 1.371 59.186 58.000 -0.308 0.000 1.212 157 F CB -0.560 38.087 39.000 -0.589 0.000 0.975 157 F HN 0.127 nan 8.300 nan 0.000 0.476 158 F N 0.679 120.689 119.950 0.100 0.000 2.502 158 F HA -0.117 4.870 4.527 0.767 0.000 0.298 158 F C 2.357 178.150 175.800 -0.012 0.000 1.111 158 F CA 0.970 59.018 58.000 0.080 0.000 1.445 158 F CB -0.541 38.595 39.000 0.227 0.000 1.081 158 F HN 0.085 nan 8.300 nan 0.000 0.558 159 Q N -0.209 119.662 119.800 0.117 0.000 2.181 159 Q HA -0.228 4.495 4.340 0.639 0.000 0.205 159 Q C 2.261 178.226 176.000 -0.059 0.000 0.980 159 Q CA 1.088 56.921 55.803 0.050 0.000 0.862 159 Q CB -0.266 28.498 28.738 0.043 0.000 0.905 159 Q HN 0.367 nan 8.270 nan 0.000 0.429 160 R N 0.599 120.990 120.500 -0.182 0.000 2.152 160 R HA -0.075 4.649 4.340 0.639 0.000 0.232 160 R C 1.321 177.455 176.300 -0.276 0.000 1.117 160 R CA 0.815 56.742 56.100 -0.288 0.000 0.981 160 R CB 0.079 30.147 30.300 -0.386 0.000 0.870 160 R HN 0.263 nan 8.270 nan 0.000 0.451 161 L N 0.652 121.842 121.223 -0.055 0.000 2.653 161 L HA 0.092 4.815 4.340 0.639 0.000 0.231 161 L C 0.194 177.307 176.870 0.406 0.000 1.153 161 L CA -0.205 54.817 54.840 0.303 0.000 0.933 161 L CB -0.136 42.145 42.059 0.370 0.000 1.175 161 L HN 0.232 nan 8.230 nan 0.000 0.473 162 N N 0.979 119.808 118.700 0.215 0.000 2.735 162 N HA -0.195 4.928 4.740 0.639 0.000 0.248 162 N C -0.451 175.169 175.510 0.184 0.000 1.083 162 N CA 0.753 53.919 53.050 0.192 0.000 0.703 162 N CB -0.381 38.269 38.487 0.271 0.000 1.005 162 N HN 0.105 nan 8.380 nan 0.000 0.550 163 M N 0.572 120.298 119.600 0.211 0.000 2.336 163 M HA 0.338 5.201 4.480 0.639 0.000 0.342 163 M C 0.751 177.135 176.300 0.140 0.000 1.128 163 M CA -0.693 54.709 55.300 0.171 0.000 1.016 163 M CB 1.391 34.114 32.600 0.204 0.000 1.665 163 M HN 0.343 nan 8.290 nan 0.000 0.445 164 N N 1.047 119.804 118.700 0.095 0.000 2.538 164 N HA 0.247 5.370 4.740 0.639 0.000 0.292 164 N C 0.109 175.686 175.510 0.112 0.000 1.262 164 N CA -0.367 52.740 53.050 0.095 0.000 0.976 164 N CB 0.373 38.901 38.487 0.070 0.000 1.161 164 N HN 0.353 nan 8.380 nan 0.000 0.598 165 D N -0.408 120.073 120.400 0.136 0.000 2.104 165 D HA -0.093 4.931 4.640 0.639 0.000 0.194 165 D C 1.752 178.167 176.300 0.191 0.000 0.994 165 D CA 1.419 55.566 54.000 0.245 0.000 0.830 165 D CB -0.055 40.840 40.800 0.158 0.000 0.959 165 D HN 0.481 nan 8.370 nan 0.000 0.452 166 R N 0.454 121.026 120.500 0.121 0.000 2.081 166 R HA -0.076 4.647 4.340 0.639 0.000 0.235 166 R C 2.235 178.623 176.300 0.147 0.000 1.131 166 R CA 0.997 57.173 56.100 0.128 0.000 0.960 166 R CB -0.171 30.191 30.300 0.104 0.000 0.856 166 R HN 0.340 nan 8.270 nan 0.000 0.436 167 E N 0.184 120.429 120.200 0.074 0.000 2.077 167 E HA -0.148 4.585 4.350 0.639 0.000 0.193 167 E C 2.090 178.625 176.600 -0.109 0.000 0.989 167 E CA 1.271 57.676 56.400 0.009 0.000 0.800 167 E CB -0.025 29.675 29.700 0.000 0.000 0.746 167 E HN 0.060 nan 8.360 nan 0.000 0.452 168 V N 0.933 120.728 119.914 -0.198 0.000 2.255 168 V HA -0.273 4.230 4.120 0.639 0.000 0.247 168 V C 2.339 178.236 176.094 -0.328 0.000 1.051 168 V CA 1.632 63.628 62.300 -0.507 0.000 1.018 168 V CB -0.459 31.097 31.823 -0.445 0.000 0.641 168 V HN 0.150 nan 8.190 nan 0.000 0.445 169 V N 0.135 119.986 119.914 -0.104 0.000 2.407 169 V HA -0.242 4.262 4.120 0.639 0.000 0.248 169 V C 2.659 178.942 176.094 0.316 0.000 1.055 169 V CA 1.918 64.263 62.300 0.074 0.000 1.049 169 V CB -1.194 30.724 31.823 0.158 0.000 0.662 169 V HN 0.564 nan 8.190 nan 0.000 0.455 170 A N -0.065 122.966 122.820 0.352 0.000 1.858 170 A HA -0.164 4.539 4.320 0.639 0.000 0.216 170 A C 2.227 180.043 177.584 0.387 0.000 1.190 170 A CA 1.846 54.102 52.037 0.365 0.000 0.617 170 A CB -0.601 18.523 19.000 0.206 0.000 0.827 170 A HN 0.483 nan 8.150 nan 0.000 0.443 171 L N -1.863 119.405 121.223 0.075 0.000 2.079 171 L HA -0.206 4.518 4.340 0.639 0.000 0.210 171 L C 2.725 179.481 176.870 -0.189 0.000 1.081 171 L CA 1.695 56.514 54.840 -0.035 0.000 0.752 171 L CB -0.371 41.524 42.059 -0.272 0.000 0.896 171 L HN 0.405 nan 8.230 nan 0.000 0.433 172 M N -0.068 119.308 119.600 -0.374 0.000 2.446 172 M HA -0.068 4.795 4.480 0.639 0.000 0.263 172 M C 1.903 177.473 176.300 -1.218 0.000 1.066 172 M CA 1.216 56.038 55.300 -0.797 0.000 1.087 172 M CB -0.524 31.715 32.600 -0.603 0.000 1.406 172 M HN 0.171 nan 8.290 nan 0.000 0.459 173 G N -0.975 107.435 108.800 -0.649 0.000 2.535 173 G HA2 -0.075 4.268 3.960 0.639 0.000 0.218 173 G HA3 -0.075 4.268 3.960 0.639 0.000 0.218 173 G C 1.496 175.917 174.900 -0.799 0.000 1.122 173 G CA 0.713 45.309 45.100 -0.841 0.000 0.769 173 G HN 0.601 nan 8.290 nan 0.000 0.549 174 A N 0.262 122.708 122.820 -0.623 0.000 2.125 174 A HA -0.062 4.641 4.320 0.639 0.000 0.219 174 A C 1.801 179.005 177.584 -0.633 0.000 1.156 174 A CA 1.193 52.904 52.037 -0.542 0.000 0.671 174 A CB -0.711 18.141 19.000 -0.246 0.000 0.794 174 A HN 0.625 nan 8.150 nan 0.000 0.459 175 H N -0.847 117.550 119.070 -1.121 0.000 2.567 175 H HA 0.073 5.010 4.556 0.634 0.000 0.276 175 H C 2.227 177.020 175.328 -0.892 0.000 1.016 175 H CA 0.069 55.203 56.048 -1.522 0.000 1.186 175 H CB 0.100 28.429 29.762 -2.387 0.000 1.351 175 H HN 0.609 nan 8.280 nan 0.000 0.605 176 A N 1.029 123.531 122.820 -0.530 0.000 2.024 176 A HA -0.093 4.611 4.320 0.639 0.000 0.220 176 A C 1.026 178.523 177.584 -0.146 0.000 1.164 176 A CA 0.759 52.626 52.037 -0.283 0.000 0.643 176 A CB -0.288 18.459 19.000 -0.423 0.000 0.806 176 A HN 0.227 nan 8.150 nan 0.000 0.451 177 L N -1.192 119.925 121.223 -0.176 0.000 2.325 177 L HA 0.569 5.292 4.340 0.639 0.000 0.279 177 L C 1.258 178.200 176.870 0.120 0.000 1.054 177 L CA 0.089 54.911 54.840 -0.029 0.000 0.804 177 L CB 0.915 42.953 42.059 -0.034 0.000 1.200 177 L HN 0.578 nan 8.230 nan 0.000 0.436 178 G N 2.839 111.728 108.800 0.149 0.000 2.552 178 G HA2 -0.240 4.103 3.960 0.639 0.000 0.265 178 G HA3 -0.240 4.103 3.960 0.639 0.000 0.265 178 G C -0.644 174.398 174.900 0.238 0.000 1.234 178 G CA 0.365 45.581 45.100 0.194 0.000 0.944 178 G HN 0.983 nan 8.290 nan 0.000 0.568 179 K N -1.879 118.623 120.400 0.170 0.000 2.615 179 K HA 0.651 5.354 4.320 0.639 0.000 0.291 179 K C -0.364 176.006 176.600 -0.383 0.000 1.017 179 K CA -0.226 55.939 56.287 -0.203 0.000 0.882 179 K CB 0.959 33.254 32.500 -0.342 0.000 1.522 179 K HN 1.383 nan 8.250 nan 0.000 0.412 180 T N -0.721 113.456 114.554 -0.628 0.000 2.909 180 T HA 0.385 5.119 4.350 0.639 0.000 0.289 180 T C -0.662 173.784 174.700 -0.424 0.000 1.005 180 T CA -0.348 61.538 62.100 -0.357 0.000 1.084 180 T CB 0.299 69.000 68.868 -0.279 0.000 0.975 180 T HN 0.595 nan 8.240 nan 0.000 0.509 181 H N 1.723 120.794 119.070 0.001 0.000 2.589 181 H HA 0.411 5.349 4.556 0.636 0.000 0.335 181 H C 0.630 175.966 175.328 0.013 0.000 1.019 181 H CA -0.901 55.146 56.048 -0.002 0.000 1.213 181 H CB 1.553 31.321 29.762 0.009 0.000 1.472 181 H HN 0.470 nan 8.280 nan 0.000 0.508 182 L N 2.415 123.685 121.223 0.079 0.000 2.043 182 L HA -0.183 4.540 4.340 0.639 0.000 0.212 182 L C 1.522 178.414 176.870 0.038 0.000 1.075 182 L CA 1.923 56.780 54.840 0.028 0.000 0.752 182 L CB -0.080 41.974 42.059 -0.010 0.000 0.891 182 L HN 0.492 nan 8.230 nan 0.000 0.432 183 K N -1.106 119.329 120.400 0.057 0.000 2.365 183 K HA -0.029 4.674 4.320 0.639 0.000 0.199 183 K C 2.066 178.701 176.600 0.059 0.000 1.045 183 K CA 0.851 57.164 56.287 0.043 0.000 0.962 183 K CB -0.044 32.477 32.500 0.035 0.000 0.759 183 K HN 0.294 nan 8.250 nan 0.000 0.469 184 R N -0.643 119.914 120.500 0.096 0.000 2.057 184 R HA 0.034 4.758 4.340 0.639 0.000 0.224 184 R C 1.888 178.264 176.300 0.127 0.000 1.136 184 R CA 1.671 57.836 56.100 0.109 0.000 0.968 184 R CB 0.066 30.443 30.300 0.129 0.000 0.863 184 R HN 0.238 nan 8.270 nan 0.000 0.433 185 S N -1.969 113.824 115.700 0.154 0.000 2.632 185 S HA 0.216 5.069 4.470 0.639 0.000 0.237 185 S C 1.117 175.778 174.600 0.101 0.000 1.037 185 S CA 0.224 58.544 58.200 0.200 0.000 1.009 185 S CB 1.517 64.914 63.200 0.328 0.000 0.974 185 S HN 0.473 nan 8.310 nan 0.000 0.544 186 G N 0.549 109.336 108.800 -0.021 0.000 2.147 186 G HA2 -0.241 4.102 3.960 0.639 0.000 0.244 186 G HA3 -0.241 4.102 3.960 0.639 0.000 0.244 186 G C -0.314 174.263 174.900 -0.538 0.000 1.005 186 G CA 0.466 45.419 45.100 -0.244 0.000 0.713 186 G HN 0.586 nan 8.290 nan 0.000 0.515 187 Y N -0.912 119.382 120.300 -0.010 0.000 2.512 187 Y HA 0.702 5.633 4.550 0.636 0.000 0.348 187 Y C 0.072 175.914 175.900 -0.098 0.000 0.990 187 Y CA -1.290 56.777 58.100 -0.056 0.000 1.033 187 Y CB 2.225 40.647 38.460 -0.062 0.000 1.259 187 Y HN 0.128 nan 8.280 nan 0.000 0.461 188 E N 1.011 121.223 120.200 0.020 0.000 2.260 188 E HA 0.697 5.430 4.350 0.639 0.000 0.266 188 E C -0.580 175.939 176.600 -0.135 0.000 0.887 188 E CA -0.300 56.055 56.400 -0.075 0.000 0.777 188 E CB 1.625 31.292 29.700 -0.055 0.000 1.205 188 E HN 0.915 nan 8.360 nan 0.000 0.414 189 G N 3.870 112.531 108.800 -0.232 0.000 2.362 189 G HA2 0.093 4.436 3.960 0.639 0.000 0.656 189 G HA3 0.093 4.436 3.960 0.639 0.000 0.656 189 G C -3.076 171.593 174.900 -0.384 0.000 1.376 189 G CA -0.555 44.410 45.100 -0.226 0.000 0.971 189 G HN 0.461 nan 8.290 nan 0.000 0.636 190 P HA 0.296 nan 4.420 nan 0.000 0.279 190 P C 0.417 177.631 177.300 -0.145 0.000 1.252 190 P CA -0.572 62.416 63.100 -0.186 0.000 0.811 190 P CB 1.027 32.727 31.700 0.000 0.000 1.035 191 W N 0.626 121.919 121.300 -0.012 0.000 2.863 191 W HA 0.198 5.239 4.660 0.635 0.000 0.258 191 W C 0.946 177.342 176.519 -0.204 0.000 1.298 191 W CA 0.640 57.999 57.345 0.022 0.000 1.451 191 W CB 0.376 29.889 29.460 0.088 0.000 1.107 191 W HN 0.498 nan 8.180 nan 0.000 0.641 192 G N -1.582 107.104 108.800 -0.189 0.000 2.634 192 G HA2 0.418 4.761 3.960 0.639 0.000 0.309 192 G HA3 0.418 4.761 3.960 0.639 0.000 0.309 192 G C 0.046 174.671 174.900 -0.458 0.000 1.299 192 G CA 0.052 44.691 45.100 -0.768 0.000 0.798 192 G HN -0.130 nan 8.290 nan 0.000 0.490 193 A N -0.906 121.724 122.820 -0.316 0.000 1.911 193 A HA 0.612 5.315 4.320 0.639 0.000 0.212 193 A C 1.748 179.339 177.584 0.012 0.000 1.189 193 A CA 1.866 53.907 52.037 0.007 0.000 0.639 193 A CB -0.402 18.663 19.000 0.109 0.000 0.839 193 A HN 1.852 nan 8.150 nan 0.000 0.449 194 A N 0.647 123.458 122.820 -0.015 0.000 3.094 194 A HA 0.390 5.093 4.320 0.639 0.000 0.288 194 A C 0.319 177.907 177.584 0.007 0.000 1.519 194 A CA -0.334 51.708 52.037 0.008 0.000 1.227 194 A CB -1.145 17.863 19.000 0.013 0.000 1.175 194 A HN 0.594 nan 8.150 nan 0.000 0.568 195 N N 1.138 119.849 118.700 0.020 0.000 2.430 195 N HA -0.177 4.946 4.740 0.639 0.000 0.186 195 N C 0.741 176.274 175.510 0.039 0.000 1.032 195 N CA 1.330 54.401 53.050 0.035 0.000 0.893 195 N CB 0.022 38.533 38.487 0.041 0.000 0.957 195 N HN 0.760 nan 8.380 nan 0.000 0.442 196 N N -0.742 117.981 118.700 0.039 0.000 2.365 196 N HA 0.101 5.224 4.740 0.639 0.000 0.257 196 N C -1.324 174.222 175.510 0.060 0.000 1.287 196 N CA -0.178 52.902 53.050 0.049 0.000 0.882 196 N CB 0.215 38.732 38.487 0.051 0.000 1.250 196 N HN -0.162 nan 8.380 nan 0.000 0.507 197 V N 1.177 121.125 119.914 0.057 0.000 2.487 197 V HA 0.408 4.911 4.120 0.639 0.000 0.298 197 V C -0.893 175.257 176.094 0.095 0.000 1.028 197 V CA -0.981 61.372 62.300 0.088 0.000 0.860 197 V CB 1.452 33.322 31.823 0.078 0.000 0.991 197 V HN 0.196 nan 8.190 nan 0.000 0.427 198 F N 5.547 125.493 119.950 -0.006 0.000 2.466 198 F HA 0.545 5.453 4.527 0.635 0.000 0.363 198 F C 0.746 176.635 175.800 0.148 0.000 1.109 198 F CA 0.473 58.446 58.000 -0.046 0.000 1.161 198 F CB 0.546 39.413 39.000 -0.221 0.000 1.117 198 F HN 0.724 nan 8.300 nan 0.000 0.539 199 T N 0.809 115.313 114.554 -0.083 0.000 2.778 199 T HA 0.248 4.981 4.350 0.639 0.000 0.293 199 T C 0.185 174.923 174.700 0.064 0.000 1.144 199 T CA -0.678 61.524 62.100 0.170 0.000 1.010 199 T CB 1.190 70.107 68.868 0.082 0.000 1.325 199 T HN 0.606 nan 8.240 nan 0.000 0.515 200 N N -0.698 118.086 118.700 0.140 0.000 2.362 200 N HA 0.065 5.189 4.740 0.639 0.000 0.211 200 N C 1.178 176.659 175.510 -0.048 0.000 1.170 200 N CA -0.325 52.703 53.050 -0.038 0.000 0.828 200 N CB 0.144 38.674 38.487 0.072 0.000 1.034 200 N HN 0.717 nan 8.380 nan 0.000 0.475 201 E N 0.653 120.800 120.200 -0.088 0.000 2.160 201 E HA -0.256 4.478 4.350 0.639 0.000 0.195 201 E C 1.184 177.719 176.600 -0.108 0.000 0.991 201 E CA 0.904 57.257 56.400 -0.078 0.000 0.810 201 E CB -0.125 29.522 29.700 -0.088 0.000 0.742 201 E HN 0.548 nan 8.360 nan 0.000 0.466 202 F N 0.474 120.175 119.950 -0.415 0.000 2.091 202 F HA -0.297 4.615 4.527 0.642 0.000 0.299 202 F C 1.600 177.133 175.800 -0.446 0.000 1.103 202 F CA 1.923 59.613 58.000 -0.517 0.000 1.228 202 F CB -0.528 37.945 39.000 -0.877 0.000 0.984 202 F HN 0.095 nan 8.300 nan 0.000 0.477 203 Y N -0.189 119.998 120.300 -0.189 0.000 2.220 203 Y HA -0.137 4.795 4.550 0.637 0.000 0.291 203 Y C 2.384 178.192 175.900 -0.153 0.000 1.129 203 Y CA 1.206 59.172 58.100 -0.223 0.000 1.161 203 Y CB -0.813 37.571 38.460 -0.127 0.000 0.997 203 Y HN 0.032 nan 8.280 nan 0.000 0.522 204 L N -0.031 121.220 121.223 0.047 0.000 2.046 204 L HA -0.257 4.467 4.340 0.639 0.000 0.208 204 L C 2.012 178.908 176.870 0.044 0.000 1.077 204 L CA 1.260 56.122 54.840 0.038 0.000 0.747 204 L CB -0.533 41.545 42.059 0.032 0.000 0.896 204 L HN 0.263 nan 8.230 nan 0.000 0.432 205 N N -0.001 118.720 118.700 0.035 0.000 2.142 205 N HA -0.142 4.981 4.740 0.639 0.000 0.186 205 N C 1.947 177.680 175.510 0.371 0.000 1.023 205 N CA 1.106 54.265 53.050 0.181 0.000 0.852 205 N CB -0.412 38.192 38.487 0.195 0.000 0.998 205 N HN 0.230 nan 8.380 nan 0.000 0.424 206 L N 0.482 121.761 121.223 0.093 0.000 2.013 206 L HA -0.169 4.554 4.340 0.639 0.000 0.212 206 L C 2.038 179.034 176.870 0.209 0.000 1.073 206 L CA 1.138 55.995 54.840 0.029 0.000 0.753 206 L CB -0.299 41.507 42.059 -0.422 0.000 0.890 206 L HN 0.171 nan 8.230 nan 0.000 0.432 207 L N -1.339 119.937 121.223 0.089 0.000 2.209 207 L HA -0.105 4.618 4.340 0.639 0.000 0.207 207 L C 1.755 178.675 176.870 0.083 0.000 1.094 207 L CA 1.205 56.082 54.840 0.062 0.000 0.790 207 L CB -0.291 41.779 42.059 0.019 0.000 0.932 207 L HN 0.334 nan 8.230 nan 0.000 0.447 208 N N -1.613 117.137 118.700 0.083 0.000 2.414 208 N HA 0.012 5.135 4.740 0.639 0.000 0.177 208 N C 0.189 175.670 175.510 -0.048 0.000 1.062 208 N CA -0.178 52.886 53.050 0.023 0.000 0.890 208 N CB 0.603 39.102 38.487 0.020 0.000 1.070 208 N HN 0.133 nan 8.380 nan 0.000 0.454 209 E N 1.376 121.507 120.200 -0.115 0.000 2.373 209 E HA 0.061 4.794 4.350 0.639 0.000 0.263 209 E C -0.628 175.634 176.600 -0.562 0.000 1.073 209 E CA -0.091 56.022 56.400 -0.479 0.000 0.894 209 E CB 0.669 29.766 29.700 -1.005 0.000 1.008 209 E HN 0.064 nan 8.360 nan 0.000 0.420 210 N N 1.947 120.356 118.700 -0.486 0.000 2.415 210 N HA 0.076 5.199 4.740 0.639 0.000 0.246 210 N C -1.494 173.846 175.510 -0.285 0.000 1.078 210 N CA -0.274 52.618 53.050 -0.263 0.000 0.942 210 N CB 0.189 38.592 38.487 -0.140 0.000 1.140 210 N HN 0.242 nan 8.380 nan 0.000 0.501 211 W N 3.191 124.590 121.300 0.165 0.000 2.417 211 W HA 0.453 5.500 4.660 0.645 0.000 0.317 211 W C 0.344 177.052 176.519 0.314 0.000 1.121 211 W CA -0.840 56.658 57.345 0.254 0.000 1.208 211 W CB 1.126 30.776 29.460 0.316 0.000 1.253 211 W HN 0.070 nan 8.180 nan 0.000 0.533 212 K N 3.033 123.732 120.400 0.497 0.000 2.345 212 K HA 0.383 5.086 4.320 0.639 0.000 0.255 212 K C -1.222 175.368 176.600 -0.016 0.000 0.934 212 K CA -1.364 55.066 56.287 0.238 0.000 0.801 212 K CB 2.223 34.779 32.500 0.093 0.000 1.137 212 K HN 0.243 nan 8.250 nan 0.000 0.424 213 L N 3.685 124.615 121.223 -0.488 0.000 2.385 213 L HA 0.142 4.865 4.340 0.639 0.000 0.281 213 L C -0.540 176.048 176.870 -0.470 0.000 1.106 213 L CA 0.935 55.167 54.840 -1.013 0.000 0.856 213 L CB -0.182 41.014 42.059 -1.438 0.000 1.186 213 L HN 0.588 nan 8.230 nan 0.000 0.453 214 E N 4.014 124.003 120.200 -0.352 0.000 2.378 214 E HA 0.460 5.193 4.350 0.639 0.000 0.265 214 E C -1.039 175.460 176.600 -0.167 0.000 0.932 214 E CA -1.172 55.112 56.400 -0.193 0.000 0.795 214 E CB 1.936 31.572 29.700 -0.107 0.000 1.296 214 E HN 0.387 nan 8.360 nan 0.000 0.438 215 K N 1.718 122.047 120.400 -0.119 0.000 2.185 215 K HA 0.212 4.915 4.320 0.639 0.000 0.269 215 K C -0.319 176.233 176.600 -0.081 0.000 0.987 215 K CA -0.560 55.667 56.287 -0.100 0.000 0.865 215 K CB 0.837 33.282 32.500 -0.090 0.000 1.090 215 K HN 0.447 nan 8.250 nan 0.000 0.450 216 N N 0.718 119.369 118.700 -0.083 0.000 2.418 216 N HA 0.043 5.166 4.740 0.639 0.000 0.283 216 N C 0.122 175.584 175.510 -0.081 0.000 1.267 216 N CA -0.250 52.754 53.050 -0.076 0.000 0.975 216 N CB 0.384 38.825 38.487 -0.077 0.000 1.167 216 N HN 0.319 nan 8.380 nan 0.000 0.581 217 D N -1.407 118.950 120.400 -0.072 0.000 2.371 217 D HA 0.030 5.053 4.640 0.639 0.000 0.221 217 D C 0.763 177.019 176.300 -0.074 0.000 0.986 217 D CA 0.744 54.706 54.000 -0.064 0.000 0.899 217 D CB -0.327 40.443 40.800 -0.049 0.000 0.902 217 D HN 0.670 nan 8.370 nan 0.000 0.530 218 A N 0.312 123.070 122.820 -0.104 0.000 2.345 218 A HA 0.103 4.806 4.320 0.639 0.000 0.225 218 A C 0.911 178.422 177.584 -0.122 0.000 1.243 218 A CA -0.005 51.962 52.037 -0.117 0.000 0.875 218 A CB -0.235 18.667 19.000 -0.163 0.000 0.929 218 A HN 0.114 nan 8.150 nan 0.000 0.502 219 N N -0.229 118.405 118.700 -0.109 0.000 2.776 219 N HA -0.136 4.987 4.740 0.639 0.000 0.250 219 N C -1.108 174.333 175.510 -0.115 0.000 1.112 219 N CA 0.945 53.938 53.050 -0.096 0.000 0.733 219 N CB -1.631 36.812 38.487 -0.073 0.000 1.097 219 N HN 0.555 nan 8.380 nan 0.000 0.558 220 N N 0.886 119.487 118.700 -0.164 0.000 2.417 220 N HA 0.227 5.350 4.740 0.639 0.000 0.300 220 N C -0.539 174.910 175.510 -0.102 0.000 1.102 220 N CA -0.331 52.614 53.050 -0.175 0.000 0.886 220 N CB 0.933 39.169 38.487 -0.417 0.000 1.203 220 N HN 0.234 nan 8.380 nan 0.000 0.496 221 E N 1.025 121.201 120.200 -0.040 0.000 2.338 221 E HA 0.126 4.859 4.350 0.639 0.000 0.272 221 E C -0.190 176.430 176.600 0.034 0.000 1.029 221 E CA -0.174 56.184 56.400 -0.070 0.000 0.872 221 E CB 0.834 30.454 29.700 -0.133 0.000 1.015 221 E HN 0.493 nan 8.360 nan 0.000 0.417 222 Q N 1.618 121.377 119.800 -0.068 0.000 2.462 222 Q HA 0.372 5.095 4.340 0.639 0.000 0.285 222 Q C -1.540 174.364 176.000 -0.160 0.000 1.035 222 Q CA -1.020 54.782 55.803 -0.002 0.000 0.799 222 Q CB 0.916 29.751 28.738 0.162 0.000 1.452 222 Q HN 0.397 nan 8.270 nan 0.000 0.404 223 W N 1.625 122.885 121.300 -0.067 0.000 2.338 223 W HA 0.421 5.461 4.660 0.634 0.000 0.307 223 W C -0.672 175.966 176.519 0.198 0.000 1.167 223 W CA 0.239 57.554 57.345 -0.051 0.000 1.208 223 W CB 1.144 30.404 29.460 -0.333 0.000 1.228 223 W HN 0.465 nan 8.180 nan 0.000 0.499 224 D N 1.490 122.176 120.400 0.477 0.000 2.342 224 D HA 0.388 5.412 4.640 0.639 0.000 0.243 224 D C -0.415 176.095 176.300 0.350 0.000 1.019 224 D CA -0.473 53.768 54.000 0.402 0.000 0.864 224 D CB 2.004 42.893 40.800 0.148 0.000 1.315 224 D HN 0.230 nan 8.370 nan 0.000 0.468 225 S N -1.015 114.748 115.700 0.106 0.000 2.607 225 S HA 0.578 5.431 4.470 0.639 0.000 0.303 225 S C 0.941 175.402 174.600 -0.231 0.000 1.086 225 S CA -0.559 57.478 58.200 -0.271 0.000 0.995 225 S CB 1.855 64.578 63.200 -0.796 0.000 1.084 225 S HN 0.416 nan 8.310 nan 0.000 0.507 226 K N 1.004 121.254 120.400 -0.250 0.000 2.362 226 K HA 0.067 4.770 4.320 0.639 0.000 0.200 226 K C 1.902 178.334 176.600 -0.279 0.000 1.046 226 K CA 1.873 58.035 56.287 -0.208 0.000 0.952 226 K CB -1.365 31.035 32.500 -0.166 0.000 0.753 226 K HN 0.667 nan 8.250 nan 0.000 0.466 227 S N -0.770 114.661 115.700 -0.448 0.000 2.515 227 S HA 0.265 5.119 4.470 0.639 0.000 0.231 227 S C 1.595 175.789 174.600 -0.676 0.000 0.987 227 S CA 0.620 58.427 58.200 -0.655 0.000 0.936 227 S CB -0.089 62.449 63.200 -1.103 0.000 0.766 227 S HN 1.298 nan 8.310 nan 0.000 0.528 228 G N 0.454 108.992 108.800 -0.436 0.000 2.132 228 G HA2 -0.237 4.106 3.960 0.639 0.000 0.228 228 G HA3 -0.237 4.106 3.960 0.639 0.000 0.228 228 G C -0.124 174.763 174.900 -0.023 0.000 1.000 228 G CA -0.254 44.726 45.100 -0.199 0.000 0.693 228 G HN 0.567 nan 8.290 nan 0.000 0.515 229 Y N -0.920 119.397 120.300 0.029 0.000 2.488 229 Y HA 0.755 5.689 4.550 0.639 0.000 0.325 229 Y C 0.631 176.695 175.900 0.274 0.000 1.204 229 Y CA -1.148 57.032 58.100 0.132 0.000 1.229 229 Y CB 1.332 39.929 38.460 0.227 0.000 1.274 229 Y HN 0.337 nan 8.280 nan 0.000 0.493 230 M N 0.748 120.582 119.600 0.391 0.000 2.667 230 M HA 0.704 5.567 4.480 0.639 0.000 0.286 230 M C -1.693 174.616 176.300 0.015 0.000 1.270 230 M CA -0.922 54.528 55.300 0.250 0.000 0.826 230 M CB 2.225 34.821 32.600 -0.006 0.000 1.743 230 M HN 0.370 nan 8.290 nan 0.000 0.460 231 M N 2.251 121.810 119.600 -0.068 0.000 2.386 231 M HA 0.534 5.397 4.480 0.639 0.000 0.293 231 M C -1.327 175.029 176.300 0.093 0.000 1.120 231 M CA -0.450 54.829 55.300 -0.035 0.000 0.909 231 M CB 2.133 34.498 32.600 -0.392 0.000 1.661 231 M HN 0.893 nan 8.290 nan 0.000 0.452 232 L N 3.476 124.788 121.223 0.148 0.000 2.473 232 L HA 0.112 4.836 4.340 0.639 0.000 0.268 232 L C -1.232 175.765 176.870 0.211 0.000 1.215 232 L CA -1.281 53.582 54.840 0.038 0.000 0.823 232 L CB -0.039 41.999 42.059 -0.035 0.000 1.099 232 L HN 0.446 nan 8.230 nan 0.000 0.483 233 P HA -0.208 nan 4.420 nan 0.000 0.216 233 P C 1.491 178.950 177.300 0.266 0.000 1.154 233 P CA 1.822 65.120 63.100 0.329 0.000 0.865 233 P CB -0.057 31.784 31.700 0.235 0.000 0.789 234 T N -3.886 110.790 114.554 0.202 0.000 2.867 234 T HA -0.137 4.597 4.350 0.639 0.000 0.268 234 T C 1.452 176.269 174.700 0.195 0.000 1.057 234 T CA 1.296 63.525 62.100 0.216 0.000 1.136 234 T CB -0.998 68.006 68.868 0.227 0.000 0.874 234 T HN 0.056 nan 8.240 nan 0.000 0.466 235 D N 0.452 120.990 120.400 0.229 0.000 2.084 235 D HA -0.076 4.947 4.640 0.639 0.000 0.194 235 D C 1.753 178.070 176.300 0.028 0.000 0.990 235 D CA 1.187 55.337 54.000 0.249 0.000 0.826 235 D CB -0.570 40.471 40.800 0.402 0.000 0.971 235 D HN 0.480 nan 8.370 nan 0.000 0.453 236 Y N 1.818 122.011 120.300 -0.179 0.000 2.333 236 Y HA -0.239 4.692 4.550 0.636 0.000 0.290 236 Y C 2.497 178.251 175.900 -0.243 0.000 1.144 236 Y CA 1.646 59.484 58.100 -0.437 0.000 1.228 236 Y CB -0.050 37.902 38.460 -0.847 0.000 0.985 236 Y HN -0.038 nan 8.280 nan 0.000 0.542 237 S N -0.277 115.448 115.700 0.042 0.000 2.440 237 S HA -0.197 4.656 4.470 0.639 0.000 0.238 237 S C 1.757 176.396 174.600 0.064 0.000 1.010 237 S CA 1.371 59.626 58.200 0.091 0.000 0.972 237 S CB -0.917 62.409 63.200 0.210 0.000 0.774 237 S HN 0.567 nan 8.310 nan 0.000 0.501 238 L N 0.964 122.163 121.223 -0.039 0.000 2.376 238 L HA 0.134 4.857 4.340 0.639 0.000 0.219 238 L C 2.286 179.127 176.870 -0.048 0.000 1.133 238 L CA 1.126 55.946 54.840 -0.034 0.000 0.816 238 L CB -0.629 41.363 42.059 -0.112 0.000 0.933 238 L HN 0.556 nan 8.230 nan 0.000 0.449 239 I N -5.038 115.387 120.570 -0.242 0.000 4.057 239 I HA 0.027 4.580 4.170 0.639 0.000 0.334 239 I C 1.925 177.893 176.117 -0.249 0.000 1.308 239 I CA 0.192 61.323 61.300 -0.282 0.000 1.125 239 I CB 0.032 37.770 38.000 -0.436 0.000 1.034 239 I HN 0.117 nan 8.210 nan 0.000 0.401 240 Q N 1.372 121.049 119.800 -0.206 0.000 2.163 240 Q HA 0.030 4.753 4.340 0.639 0.000 0.198 240 Q C 0.593 176.591 176.000 -0.004 0.000 0.954 240 Q CA 0.697 56.451 55.803 -0.082 0.000 0.851 240 Q CB 0.178 28.914 28.738 -0.002 0.000 0.928 240 Q HN 0.524 nan 8.270 nan 0.000 0.459 241 D N 1.036 121.462 120.400 0.044 0.000 2.312 241 D HA 0.023 5.047 4.640 0.639 0.000 0.252 241 D C -1.766 174.532 176.300 -0.003 0.000 1.150 241 D CA -1.957 52.059 54.000 0.026 0.000 0.870 241 D CB 1.600 42.422 40.800 0.037 0.000 1.153 241 D HN -0.054 nan 8.370 nan 0.000 0.457 242 P HA -0.112 nan 4.420 nan 0.000 0.218 242 P C 0.909 178.184 177.300 -0.042 0.000 1.149 242 P CA 0.999 64.079 63.100 -0.034 0.000 0.817 242 P CB 0.518 32.198 31.700 -0.034 0.000 0.785 243 K N -0.705 119.643 120.400 -0.087 0.000 2.031 243 K HA -0.099 4.604 4.320 0.639 0.000 0.205 243 K C 2.508 179.100 176.600 -0.014 0.000 1.049 243 K CA 1.240 57.468 56.287 -0.098 0.000 0.939 243 K CB -0.669 31.722 32.500 -0.182 0.000 0.717 243 K HN 0.225 nan 8.250 nan 0.000 0.438 244 Y N 1.005 121.290 120.300 -0.025 0.000 2.165 244 Y HA -0.255 4.676 4.550 0.635 0.000 0.286 244 Y C 2.429 178.296 175.900 -0.054 0.000 1.155 244 Y CA 0.137 58.221 58.100 -0.026 0.000 1.164 244 Y CB -0.124 38.334 38.460 -0.003 0.000 0.978 244 Y HN 0.030 nan 8.280 nan 0.000 0.513 245 L N -0.111 121.171 121.223 0.098 0.000 2.042 245 L HA -0.253 4.470 4.340 0.639 0.000 0.210 245 L C 2.295 179.147 176.870 -0.030 0.000 1.076 245 L CA 1.857 56.699 54.840 0.004 0.000 0.749 245 L CB -0.884 41.158 42.059 -0.028 0.000 0.893 245 L HN -0.011 nan 8.230 nan 0.000 0.432 246 S N -0.357 115.323 115.700 -0.035 0.000 2.383 246 S HA -0.151 4.703 4.470 0.639 0.000 0.229 246 S C 1.923 176.445 174.600 -0.129 0.000 1.030 246 S CA 1.859 60.017 58.200 -0.070 0.000 1.002 246 S CB -0.485 62.678 63.200 -0.063 0.000 0.829 246 S HN 0.526 nan 8.310 nan 0.000 0.467 247 I N 0.826 121.314 120.570 -0.136 0.000 2.353 247 I HA -0.089 4.464 4.170 0.639 0.000 0.248 247 I C 2.138 178.013 176.117 -0.402 0.000 1.119 247 I CA 0.590 61.704 61.300 -0.310 0.000 1.417 247 I CB -0.471 37.402 38.000 -0.212 0.000 1.078 247 I HN 0.115 nan 8.210 nan 0.000 0.421 248 V N 1.223 121.044 119.914 -0.155 0.000 2.287 248 V HA -0.320 4.183 4.120 0.639 0.000 0.248 248 V C 2.473 178.492 176.094 -0.125 0.000 1.053 248 V CA 1.963 64.225 62.300 -0.063 0.000 1.027 248 V CB -0.716 31.140 31.823 0.054 0.000 0.646 248 V HN 0.392 nan 8.190 nan 0.000 0.447 249 K N -0.330 120.002 120.400 -0.114 0.000 2.057 249 K HA -0.242 4.461 4.320 0.639 0.000 0.207 249 K C 2.241 178.765 176.600 -0.126 0.000 1.049 249 K CA 1.751 57.983 56.287 -0.091 0.000 0.931 249 K CB -0.199 32.257 32.500 -0.074 0.000 0.714 249 K HN 0.582 nan 8.250 nan 0.000 0.440 250 E N 0.345 120.416 120.200 -0.216 0.000 2.058 250 E HA -0.214 4.519 4.350 0.639 0.000 0.194 250 E C 1.732 178.236 176.600 -0.159 0.000 0.997 250 E CA 1.423 57.685 56.400 -0.231 0.000 0.801 250 E CB -0.098 29.374 29.700 -0.379 0.000 0.746 250 E HN 0.449 nan 8.360 nan 0.000 0.450 251 Y N -0.387 119.750 120.300 -0.271 0.000 2.314 251 Y HA -0.071 4.861 4.550 0.636 0.000 0.293 251 Y C 2.389 178.117 175.900 -0.287 0.000 1.129 251 Y CA 0.059 57.918 58.100 -0.402 0.000 1.201 251 Y CB 0.006 37.817 38.460 -1.081 0.000 0.999 251 Y HN 0.191 nan 8.280 nan 0.000 0.541 252 A N 0.229 123.014 122.820 -0.058 0.000 2.070 252 A HA -0.158 4.545 4.320 0.639 0.000 0.220 252 A C 1.570 179.168 177.584 0.024 0.000 1.159 252 A CA 1.475 53.532 52.037 0.034 0.000 0.656 252 A CB -0.357 18.669 19.000 0.043 0.000 0.800 252 A HN 0.437 nan 8.150 nan 0.000 0.453 253 N N -0.556 118.150 118.700 0.010 0.000 2.187 253 N HA 0.055 5.178 4.740 0.639 0.000 0.212 253 N C -1.002 174.524 175.510 0.026 0.000 1.152 253 N CA 0.190 53.247 53.050 0.011 0.000 0.872 253 N CB 0.812 39.295 38.487 -0.006 0.000 1.025 253 N HN 0.332 nan 8.380 nan 0.000 0.514 254 D N 0.577 121.013 120.400 0.059 0.000 2.351 254 D HA 0.118 5.141 4.640 0.639 0.000 0.235 254 D C 0.720 177.093 176.300 0.122 0.000 1.331 254 D CA -0.153 53.893 54.000 0.077 0.000 0.959 254 D CB 0.722 41.575 40.800 0.089 0.000 1.432 254 D HN -0.111 nan 8.370 nan 0.000 0.544 255 Q N 0.947 120.780 119.800 0.054 0.000 2.096 255 Q HA -0.174 4.550 4.340 0.639 0.000 0.204 255 Q C 0.916 176.890 176.000 -0.042 0.000 0.982 255 Q CA 1.686 57.496 55.803 0.011 0.000 0.850 255 Q CB 0.211 28.865 28.738 -0.140 0.000 0.901 255 Q HN 0.443 nan 8.270 nan 0.000 0.422 256 D N 0.500 120.870 120.400 -0.049 0.000 2.117 256 D HA -0.181 4.842 4.640 0.639 0.000 0.198 256 D C 1.808 178.173 176.300 0.107 0.000 0.982 256 D CA 1.184 55.175 54.000 -0.015 0.000 0.828 256 D CB 0.092 40.887 40.800 -0.009 0.000 0.967 256 D HN -0.065 nan 8.370 nan 0.000 0.464 257 K N -0.492 119.995 120.400 0.144 0.000 2.057 257 K HA -0.128 4.575 4.320 0.639 0.000 0.207 257 K C 1.927 178.673 176.600 0.243 0.000 1.049 257 K CA 1.076 57.486 56.287 0.204 0.000 0.931 257 K CB -0.882 31.762 32.500 0.238 0.000 0.714 257 K HN 0.215 nan 8.250 nan 0.000 0.440 258 F N 0.313 120.311 119.950 0.081 0.000 2.095 258 F HA -0.130 4.778 4.527 0.635 0.000 0.298 258 F C 1.660 177.530 175.800 0.116 0.000 1.104 258 F CA 1.503 59.366 58.000 -0.228 0.000 1.232 258 F CB -0.743 38.137 39.000 -0.200 0.000 0.987 258 F HN 0.078 nan 8.300 nan 0.000 0.475 259 F N 0.802 120.562 119.950 -0.317 0.000 2.095 259 F HA -0.265 4.646 4.527 0.641 0.000 0.298 259 F C 2.510 178.201 175.800 -0.183 0.000 1.104 259 F CA 1.556 59.372 58.000 -0.306 0.000 1.232 259 F CB -0.367 38.574 39.000 -0.099 0.000 0.987 259 F HN -0.081 nan 8.300 nan 0.000 0.475 260 K N -0.130 120.330 120.400 0.100 0.000 2.026 260 K HA -0.178 4.525 4.320 0.639 0.000 0.208 260 K C 1.517 178.123 176.600 0.010 0.000 1.048 260 K CA 1.688 58.006 56.287 0.052 0.000 0.929 260 K CB -0.285 32.258 32.500 0.072 0.000 0.713 260 K HN 0.170 nan 8.250 nan 0.000 0.439 261 D N 0.323 120.732 120.400 0.014 0.000 2.117 261 D HA -0.127 4.896 4.640 0.639 0.000 0.198 261 D C 1.600 177.874 176.300 -0.045 0.000 0.982 261 D CA 0.728 54.743 54.000 0.024 0.000 0.828 261 D CB -0.241 40.641 40.800 0.137 0.000 0.967 261 D HN 0.054 nan 8.370 nan 0.000 0.464 262 F N 1.204 120.976 119.950 -0.296 0.000 2.102 262 F HA -0.222 4.688 4.527 0.638 0.000 0.298 262 F C 2.532 178.225 175.800 -0.178 0.000 1.105 262 F CA 1.526 59.347 58.000 -0.299 0.000 1.239 262 F CB -0.330 38.304 39.000 -0.609 0.000 0.991 262 F HN -0.136 nan 8.300 nan 0.000 0.474 263 S N 0.035 115.682 115.700 -0.088 0.000 2.359 263 S HA -0.246 4.607 4.470 0.639 0.000 0.224 263 S C 2.126 176.660 174.600 -0.109 0.000 1.035 263 S CA 1.809 59.957 58.200 -0.085 0.000 1.018 263 S CB -0.378 62.792 63.200 -0.049 0.000 0.876 263 S HN 0.483 nan 8.310 nan 0.000 0.448 264 K N 0.733 121.076 120.400 -0.094 0.000 2.026 264 K HA -0.026 4.678 4.320 0.639 0.000 0.208 264 K C 2.460 178.991 176.600 -0.114 0.000 1.048 264 K CA 1.283 57.519 56.287 -0.084 0.000 0.929 264 K CB -0.434 32.036 32.500 -0.049 0.000 0.713 264 K HN 0.446 nan 8.250 nan 0.000 0.439 265 A N 0.829 123.558 122.820 -0.152 0.000 1.898 265 A HA -0.148 4.556 4.320 0.639 0.000 0.216 265 A C 2.000 179.475 177.584 -0.181 0.000 1.181 265 A CA 1.077 53.022 52.037 -0.154 0.000 0.620 265 A CB -0.659 18.243 19.000 -0.164 0.000 0.819 265 A HN 0.336 nan 8.150 nan 0.000 0.442 266 F N 0.312 119.941 119.950 -0.535 0.000 2.146 266 F HA -0.113 4.794 4.527 0.634 0.000 0.298 266 F C 2.342 178.018 175.800 -0.207 0.000 1.096 266 F CA 1.804 59.510 58.000 -0.491 0.000 1.275 266 F CB 0.018 38.507 39.000 -0.851 0.000 1.008 266 F HN 0.410 nan 8.300 nan 0.000 0.480 267 E N 0.653 120.761 120.200 -0.154 0.000 2.077 267 E HA -0.309 4.425 4.350 0.639 0.000 0.193 267 E C 2.282 178.773 176.600 -0.181 0.000 0.989 267 E CA 1.491 57.795 56.400 -0.160 0.000 0.800 267 E CB -0.222 29.416 29.700 -0.103 0.000 0.746 267 E HN 0.393 nan 8.360 nan 0.000 0.452 268 K N 0.355 120.665 120.400 -0.150 0.000 2.032 268 K HA -0.206 4.497 4.320 0.639 0.000 0.209 268 K C 2.349 178.859 176.600 -0.150 0.000 1.048 268 K CA 1.355 57.563 56.287 -0.132 0.000 0.927 268 K CB -0.254 32.194 32.500 -0.087 0.000 0.712 268 K HN 0.171 nan 8.250 nan 0.000 0.441 269 L N 1.194 122.339 121.223 -0.130 0.000 2.012 269 L HA -0.181 4.542 4.340 0.639 0.000 0.210 269 L C 1.939 178.726 176.870 -0.139 0.000 1.073 269 L CA 1.561 56.358 54.840 -0.072 0.000 0.748 269 L CB -0.465 41.589 42.059 -0.007 0.000 0.891 269 L HN 0.194 nan 8.230 nan 0.000 0.431 270 L N -0.643 120.436 121.223 -0.240 0.000 2.362 270 L HA -0.091 4.633 4.340 0.639 0.000 0.219 270 L C 2.215 179.008 176.870 -0.129 0.000 1.134 270 L CA 1.403 56.131 54.840 -0.187 0.000 0.807 270 L CB -0.765 41.148 42.059 -0.244 0.000 0.927 270 L HN 0.412 nan 8.230 nan 0.000 0.447 271 E N -1.777 118.328 120.200 -0.158 0.000 2.489 271 E HA 0.073 4.806 4.350 0.639 0.000 0.204 271 E C 0.143 176.599 176.600 -0.241 0.000 1.006 271 E CA -0.347 55.992 56.400 -0.101 0.000 0.936 271 E CB 0.293 29.982 29.700 -0.020 0.000 1.002 271 E HN 0.336 nan 8.360 nan 0.000 0.488 272 N N 0.799 119.228 118.700 -0.451 0.000 2.357 272 N HA -0.026 5.097 4.740 0.639 0.000 0.257 272 N C 0.949 175.791 175.510 -1.113 0.000 1.250 272 N CA 1.484 53.932 53.050 -1.003 0.000 0.862 272 N CB 1.064 38.680 38.487 -1.450 0.000 1.066 272 N HN 0.353 nan 8.380 nan 0.000 0.468 273 G N 1.448 109.678 108.800 -0.950 0.000 2.217 273 G HA2 -0.253 4.091 3.960 0.639 0.000 0.246 273 G HA3 -0.253 4.091 3.960 0.639 0.000 0.246 273 G C 0.095 174.882 174.900 -0.188 0.000 0.990 273 G CA -0.160 44.747 45.100 -0.322 0.000 0.627 273 G HN 0.541 nan 8.290 nan 0.000 0.522 274 I N 2.096 122.498 120.570 -0.281 0.000 2.336 274 I HA 0.394 4.947 4.170 0.639 0.000 0.292 274 I C 0.134 175.980 176.117 -0.451 0.000 0.991 274 I CA -0.588 60.468 61.300 -0.406 0.000 1.227 274 I CB 1.831 39.506 38.000 -0.543 0.000 1.366 274 I HN -0.040 nan 8.210 nan 0.000 0.466 275 T N 6.549 120.844 114.554 -0.432 0.000 2.728 275 T HA 0.400 5.133 4.350 0.639 0.000 0.296 275 T C -0.386 174.062 174.700 -0.420 0.000 0.940 275 T CA -0.139 61.782 62.100 -0.300 0.000 1.013 275 T CB -0.063 68.697 68.868 -0.180 0.000 0.912 275 T HN 0.110 nan 8.240 nan 0.000 0.484 276 F N 4.583 124.485 119.950 -0.079 0.000 2.405 276 F HA 0.380 5.289 4.527 0.637 0.000 0.355 276 F C -1.584 174.178 175.800 -0.064 0.000 1.121 276 F CA -2.541 55.410 58.000 -0.082 0.000 1.112 276 F CB 0.289 39.216 39.000 -0.122 0.000 1.126 276 F HN 0.364 nan 8.300 nan 0.000 0.481 277 P HA -0.028 nan 4.420 nan 0.000 0.269 277 P C 0.797 178.126 177.300 0.049 0.000 1.217 277 P CA -0.375 62.755 63.100 0.050 0.000 0.783 277 P CB 0.683 32.408 31.700 0.041 0.000 0.898 278 K N 2.223 122.637 120.400 0.023 0.000 2.209 278 K HA -0.170 4.533 4.320 0.639 0.000 0.204 278 K C 0.409 177.010 176.600 0.000 0.000 1.048 278 K CA 1.973 58.264 56.287 0.008 0.000 0.940 278 K CB -0.616 31.885 32.500 0.001 0.000 0.729 278 K HN 0.546 nan 8.250 nan 0.000 0.451 279 D N 0.383 120.788 120.400 0.009 0.000 2.424 279 D HA 0.189 5.212 4.640 0.639 0.000 0.220 279 D C 0.079 176.386 176.300 0.011 0.000 1.150 279 D CA -0.362 53.642 54.000 0.006 0.000 0.831 279 D CB 0.026 40.833 40.800 0.011 0.000 0.981 279 D HN 0.253 nan 8.370 nan 0.000 0.500 280 A N 1.947 124.777 122.820 0.016 0.000 2.466 280 A HA 0.407 5.110 4.320 0.639 0.000 0.238 280 A C -1.771 175.781 177.584 -0.053 0.000 1.074 280 A CA -0.805 51.240 52.037 0.014 0.000 0.774 280 A CB -0.294 18.749 19.000 0.071 0.000 1.015 280 A HN 0.161 nan 8.150 nan 0.000 0.498 281 P HA 0.127 nan 4.420 nan 0.000 0.270 281 P C -0.019 177.110 177.300 -0.284 0.000 1.223 281 P CA -0.178 62.850 63.100 -0.121 0.000 0.785 281 P CB 0.291 31.952 31.700 -0.065 0.000 0.923 282 S N 1.958 117.503 115.700 -0.258 0.000 2.580 282 S HA 0.188 5.041 4.470 0.639 0.000 0.266 282 S C -2.032 172.243 174.600 -0.542 0.000 1.354 282 S CA -0.555 57.452 58.200 -0.322 0.000 1.008 282 S CB -0.939 62.138 63.200 -0.206 0.000 0.898 282 S HN 0.428 nan 8.310 nan 0.000 0.555 283 P HA 0.124 nan 4.420 nan 0.000 0.266 283 P C -0.857 176.194 177.300 -0.415 0.000 1.195 283 P CA 0.242 63.007 63.100 -0.559 0.000 0.768 283 P CB 0.133 31.602 31.700 -0.385 0.000 0.838 284 F N 2.072 121.900 119.950 -0.204 0.000 2.396 284 F HA 0.398 5.309 4.527 0.639 0.000 0.343 284 F C 0.923 176.468 175.800 -0.424 0.000 1.104 284 F CA -0.736 57.089 58.000 -0.292 0.000 1.161 284 F CB 0.645 39.429 39.000 -0.360 0.000 1.146 284 F HN 0.031 nan 8.300 nan 0.000 0.522 285 I N 4.240 124.715 120.570 -0.158 0.000 2.390 285 I HA 0.222 4.775 4.170 0.639 0.000 0.283 285 I C -0.815 175.230 176.117 -0.120 0.000 1.016 285 I CA -0.542 60.662 61.300 -0.160 0.000 1.151 285 I CB 0.567 38.520 38.000 -0.079 0.000 1.293 285 I HN 0.355 nan 8.210 nan 0.000 0.458 286 F N 5.053 125.053 119.950 0.082 0.000 2.429 286 F HA 0.301 5.210 4.527 0.637 0.000 0.348 286 F C 0.943 176.555 175.800 -0.313 0.000 1.109 286 F CA -0.539 57.333 58.000 -0.212 0.000 1.232 286 F CB 0.412 38.998 39.000 -0.690 0.000 1.157 286 F HN 0.274 nan 8.300 nan 0.000 0.564 287 K N 1.320 121.675 120.400 -0.075 0.000 2.270 287 K HA 0.256 4.959 4.320 0.639 0.000 0.276 287 K C 0.368 176.855 176.600 -0.190 0.000 1.023 287 K CA -0.513 55.728 56.287 -0.076 0.000 0.955 287 K CB 0.582 33.085 32.500 0.005 0.000 0.975 287 K HN 0.766 nan 8.250 nan 0.000 0.471 288 T N -0.595 113.953 114.554 -0.010 0.000 2.813 288 T HA 0.097 4.830 4.350 0.639 0.000 0.297 288 T C 1.599 176.388 174.700 0.147 0.000 1.036 288 T CA -0.596 61.595 62.100 0.152 0.000 1.044 288 T CB 0.438 69.397 68.868 0.151 0.000 0.993 288 T HN 0.471 nan 8.240 nan 0.000 0.535 289 L N 0.146 121.491 121.223 0.203 0.000 2.042 289 L HA -0.119 4.604 4.340 0.639 0.000 0.210 289 L C 3.059 179.980 176.870 0.085 0.000 1.076 289 L CA 2.079 56.995 54.840 0.126 0.000 0.749 289 L CB -0.715 41.408 42.059 0.105 0.000 0.893 289 L HN 0.906 nan 8.230 nan 0.000 0.432 290 E N 0.522 120.772 120.200 0.084 0.000 2.058 290 E HA -0.266 4.467 4.350 0.639 0.000 0.194 290 E C 1.997 178.631 176.600 0.057 0.000 0.997 290 E CA 1.539 57.978 56.400 0.065 0.000 0.801 290 E CB 0.050 29.791 29.700 0.067 0.000 0.746 290 E HN 0.495 nan 8.360 nan 0.000 0.450 291 E N -0.102 120.133 120.200 0.059 0.000 2.153 291 E HA -0.199 4.534 4.350 0.639 0.000 0.194 291 E C 2.000 178.626 176.600 0.042 0.000 0.988 291 E CA 1.012 57.440 56.400 0.047 0.000 0.811 291 E CB 0.037 29.763 29.700 0.044 0.000 0.746 291 E HN 0.385 nan 8.360 nan 0.000 0.466 292 Q N -0.771 119.056 119.800 0.045 0.000 2.425 292 Q HA 0.077 4.801 4.340 0.639 0.000 0.204 292 Q C 0.911 176.934 176.000 0.037 0.000 0.933 292 Q CA 0.392 56.219 55.803 0.040 0.000 0.939 292 Q CB 0.793 29.555 28.738 0.040 0.000 1.044 292 Q HN 0.354 nan 8.270 nan 0.000 0.513 293 G N 1.072 109.896 108.800 0.039 0.000 2.198 293 G HA2 -0.273 4.071 3.960 0.639 0.000 0.260 293 G HA3 -0.273 4.071 3.960 0.639 0.000 0.260 293 G C -0.058 174.862 174.900 0.034 0.000 1.025 293 G CA 0.186 45.307 45.100 0.035 0.000 0.769 293 G HN 0.220 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.247 121.223 0.041 0.000 2.949 294 L HA 0.000 4.723 4.340 0.639 0.000 0.249 294 L CA 0.000 54.863 54.840 0.039 0.000 0.813 294 L CB 0.000 42.085 42.059 0.043 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502