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 1aes_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG 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 0.000 176.651 176.870 -0.365 0.000 1.165 4 L CA 0.000 54.703 54.840 -0.229 0.000 0.813 4 L CB 0.000 41.926 42.059 -0.221 0.000 0.961 5 V N 3.268 122.963 119.914 -0.365 0.000 2.398 5 V HA 0.298 nan 4.120 nan 0.000 0.286 5 V C -0.769 175.020 176.094 -0.508 0.000 1.026 5 V CA -1.017 61.070 62.300 -0.356 0.000 0.868 5 V CB 1.368 33.078 31.823 -0.189 0.000 0.982 5 V HN 0.090 8.117 8.190 -0.271 0.000 0.443 6 H N 6.881 125.737 119.070 -0.357 0.000 2.638 6 H HA 0.283 nan 4.556 nan 0.000 0.303 6 H C -1.510 173.453 175.328 -0.608 0.000 1.034 6 H CA -1.332 54.281 56.048 -0.726 0.000 1.225 6 H CB 1.007 29.961 29.762 -1.347 0.000 1.394 6 H HN 0.471 8.491 8.280 -0.434 0.000 0.477 7 V N 5.069 124.844 119.914 -0.232 0.000 2.406 7 V HA 0.233 nan 4.120 nan 0.000 0.272 7 V C -0.532 175.560 176.094 -0.003 0.000 1.043 7 V CA -0.966 61.251 62.300 -0.138 0.000 0.915 7 V CB 0.362 32.150 31.823 -0.059 0.000 0.988 7 V HN 0.668 8.774 8.190 -0.140 0.000 0.466 8 A N 8.928 131.681 122.820 -0.110 0.000 2.520 8 A HA 0.062 nan 4.320 nan 0.000 0.245 8 A C -1.346 176.276 177.584 0.065 0.000 1.072 8 A CA 0.782 52.819 52.037 -0.001 0.000 0.761 8 A CB 0.258 19.120 19.000 -0.231 0.000 1.004 8 A HN 0.486 8.442 8.150 -0.323 0.000 0.499 9 S N 4.022 119.783 115.700 0.101 0.000 2.756 9 S HA 0.083 nan 4.470 nan 0.000 0.303 9 S C -0.721 173.950 174.600 0.119 0.000 1.135 9 S CA -0.635 57.624 58.200 0.099 0.000 1.066 9 S CB 1.107 64.368 63.200 0.101 0.000 1.008 9 S HN 0.030 8.316 8.310 0.112 0.091 0.482 10 V N 6.194 126.187 119.914 0.131 0.000 2.557 10 V HA -0.132 nan 4.120 nan 0.000 0.301 10 V C 0.184 176.405 176.094 0.211 0.000 1.026 10 V CA 0.183 62.599 62.300 0.193 0.000 1.137 10 V CB 0.124 32.066 31.823 0.198 0.000 0.917 10 V HN 0.163 8.420 8.190 0.112 0.000 0.484 11 E N 5.908 126.289 120.200 0.302 0.000 2.608 11 E HA -0.242 nan 4.350 nan 0.000 0.259 11 E C -0.338 176.351 176.600 0.148 0.000 0.951 11 E CA 0.838 57.400 56.400 0.271 0.000 0.945 11 E CB 0.727 30.690 29.700 0.439 0.000 0.916 11 E HN 0.240 8.839 8.360 0.398 0.000 0.477 12 K N 5.199 125.655 120.400 0.092 0.000 2.473 12 K HA -0.372 nan 4.320 nan 0.000 0.277 12 K C 0.760 177.339 176.600 -0.035 0.000 1.052 12 K CA 1.351 57.659 56.287 0.036 0.000 1.114 12 K CB -0.185 32.335 32.500 0.033 0.000 0.869 12 K HN 0.307 8.624 8.250 0.111 0.000 0.481 13 G N 4.598 113.388 108.800 -0.016 0.000 2.189 13 G HA2 -0.383 nan 3.960 nan 0.000 0.267 13 G HA3 -0.383 nan 3.960 nan 0.000 0.267 13 G C 0.071 174.915 174.900 -0.093 0.000 0.975 13 G CA 0.485 45.555 45.100 -0.051 0.000 0.644 13 G HN 0.476 8.780 8.290 0.023 0.000 0.537 14 R N 0.222 120.653 120.500 -0.114 0.000 2.539 14 R HA 0.084 nan 4.340 nan 0.000 0.275 14 R C -0.791 175.559 176.300 0.084 0.000 1.077 14 R CA -0.887 55.095 56.100 -0.197 0.000 1.097 14 R CB 0.423 30.486 30.300 -0.395 0.000 1.018 14 R HN -0.490 7.670 8.270 -0.059 0.075 0.483 15 S N 2.935 118.668 115.700 0.055 0.000 2.911 15 S HA 0.321 nan 4.470 nan 0.000 0.319 15 S C 0.020 174.729 174.600 0.183 0.000 1.154 15 S CA -1.185 57.163 58.200 0.246 0.000 0.857 15 S CB 1.529 64.821 63.200 0.154 0.000 1.279 15 S HN 0.060 8.591 8.310 -0.141 -0.305 0.593 16 Y N 2.385 122.614 120.300 -0.118 0.000 2.062 16 Y HA -0.500 nan 4.550 nan 0.000 0.276 16 Y C 0.983 176.814 175.900 -0.115 0.000 1.189 16 Y CA 4.150 61.986 58.100 -0.441 0.000 1.130 16 Y CB 0.007 38.304 38.460 -0.271 0.000 0.959 16 Y HN 0.421 8.855 8.280 0.257 0.000 0.499 17 E N -3.366 116.645 120.200 -0.315 0.000 2.118 17 E HA -0.433 nan 4.350 nan 0.000 0.195 17 E C 2.590 179.012 176.600 -0.297 0.000 0.992 17 E CA 3.136 59.331 56.400 -0.341 0.000 0.804 17 E CB -1.020 28.604 29.700 -0.126 0.000 0.741 17 E HN 0.242 8.579 8.360 -0.037 0.000 0.458 18 D N -0.385 119.840 120.400 -0.291 0.000 2.097 18 D HA -0.232 nan 4.640 nan 0.000 0.195 18 D C 2.409 178.505 176.300 -0.340 0.000 0.989 18 D CA 3.381 57.166 54.000 -0.359 0.000 0.827 18 D CB -0.140 40.250 40.800 -0.683 0.000 0.966 18 D HN -0.551 7.666 8.370 -0.255 0.000 0.456 19 F N -1.266 118.652 119.950 -0.053 0.000 2.293 19 F HA -0.212 nan 4.527 nan 0.000 0.300 19 F C 2.050 177.601 175.800 -0.415 0.000 1.086 19 F CA 2.949 60.897 58.000 -0.086 0.000 1.375 19 F CB -0.423 38.708 39.000 0.219 0.000 1.045 19 F HN -0.832 7.313 8.300 -0.258 0.000 0.516 20 Q N -0.309 119.321 119.800 -0.284 0.000 2.167 20 Q HA -0.333 nan 4.340 nan 0.000 0.202 20 Q C 1.985 177.810 176.000 -0.293 0.000 0.970 20 Q CA 3.185 58.761 55.803 -0.379 0.000 0.855 20 Q CB -0.635 27.834 28.738 -0.448 0.000 0.911 20 Q HN 0.345 8.437 8.270 -0.298 0.000 0.438 21 K N -0.194 120.032 120.400 -0.291 0.000 2.062 21 K HA -0.279 nan 4.320 nan 0.000 0.205 21 K C 2.348 178.663 176.600 -0.475 0.000 1.051 21 K CA 3.362 59.495 56.287 -0.257 0.000 0.941 21 K CB -0.164 32.240 32.500 -0.161 0.000 0.719 21 K HN -0.557 7.517 8.250 -0.294 0.000 0.440 22 V N 0.510 119.964 119.914 -0.767 0.000 2.261 22 V HA -0.398 nan 4.120 nan 0.000 0.246 22 V C 1.726 177.540 176.094 -0.467 0.000 1.047 22 V CA 4.668 66.454 62.300 -0.855 0.000 1.015 22 V CB -1.077 30.279 31.823 -0.778 0.000 0.642 22 V HN -0.560 7.227 8.190 -0.671 0.000 0.446 23 Y N -0.347 119.594 120.300 -0.598 0.000 2.069 23 Y HA -0.646 nan 4.550 nan 0.000 0.278 23 Y C 1.563 177.282 175.900 -0.303 0.000 1.175 23 Y CA 3.933 61.713 58.100 -0.534 0.000 1.134 23 Y CB -0.226 37.748 38.460 -0.811 0.000 0.965 23 Y HN 0.242 8.239 8.280 -0.472 0.000 0.498 24 N N -1.264 117.459 118.700 0.038 0.000 2.166 24 N HA -0.510 nan 4.740 nan 0.000 0.186 24 N C 2.105 177.588 175.510 -0.045 0.000 1.019 24 N CA 2.975 56.050 53.050 0.042 0.000 0.856 24 N CB -0.172 38.338 38.487 0.039 0.000 0.993 24 N HN 0.062 8.444 8.380 0.002 0.000 0.426 25 A N 0.863 123.640 122.820 -0.072 0.000 1.902 25 A HA -0.259 nan 4.320 nan 0.000 0.217 25 A C 1.859 179.387 177.584 -0.094 0.000 1.181 25 A CA 3.078 55.097 52.037 -0.030 0.000 0.623 25 A CB -0.646 18.413 19.000 0.098 0.000 0.818 25 A HN -0.044 8.036 8.150 -0.116 0.000 0.443 26 I N -1.414 119.063 120.570 -0.156 0.000 2.142 26 I HA -0.585 nan 4.170 nan 0.000 0.240 26 I C 1.770 177.850 176.117 -0.062 0.000 1.078 26 I CA 3.982 65.216 61.300 -0.110 0.000 1.343 26 I CB -0.177 37.711 38.000 -0.186 0.000 1.046 26 I HN -0.145 7.938 8.210 -0.212 0.000 0.405 27 A N 0.010 122.706 122.820 -0.206 0.000 1.917 27 A HA -0.320 nan 4.320 nan 0.000 0.219 27 A C 2.135 179.708 177.584 -0.018 0.000 1.182 27 A CA 3.314 55.265 52.037 -0.143 0.000 0.633 27 A CB -0.751 18.125 19.000 -0.206 0.000 0.819 27 A HN 0.134 8.074 8.150 -0.349 0.000 0.448 28 L N -2.110 119.104 121.223 -0.016 0.000 2.083 28 L HA -0.305 nan 4.340 nan 0.000 0.209 28 L C 2.024 178.903 176.870 0.016 0.000 1.083 28 L CA 2.392 57.236 54.840 0.007 0.000 0.752 28 L CB -0.939 41.117 42.059 -0.005 0.000 0.899 28 L HN 0.109 8.314 8.230 -0.042 0.000 0.433 29 K N -0.181 120.214 120.400 -0.008 0.000 2.217 29 K HA -0.239 nan 4.320 nan 0.000 0.202 29 K C 2.538 179.263 176.600 0.209 0.000 1.051 29 K CA 3.237 59.509 56.287 -0.025 0.000 0.952 29 K CB -0.218 32.088 32.500 -0.323 0.000 0.736 29 K HN -0.664 7.563 8.250 -0.037 0.000 0.453 30 L N -1.702 119.699 121.223 0.297 0.000 2.083 30 L HA -0.368 nan 4.340 nan 0.000 0.209 30 L C 1.813 178.788 176.870 0.174 0.000 1.083 30 L CA 2.978 57.968 54.840 0.250 0.000 0.752 30 L CB -0.312 41.806 42.059 0.099 0.000 0.899 30 L HN -0.071 8.226 8.230 0.238 0.076 0.433 31 R N -2.701 117.872 120.500 0.122 0.000 2.073 31 R HA -0.216 nan 4.340 nan 0.000 0.229 31 R C 1.720 178.085 176.300 0.108 0.000 1.120 31 R CA 2.458 58.619 56.100 0.101 0.000 0.967 31 R CB 0.250 30.593 30.300 0.072 0.000 0.862 31 R HN -0.593 7.731 8.270 0.102 0.007 0.436 32 E N -1.268 118.991 120.200 0.098 0.000 2.016 32 E HA -0.173 nan 4.350 nan 0.000 0.190 32 E C 1.406 178.079 176.600 0.122 0.000 0.985 32 E CA 2.289 58.741 56.400 0.086 0.000 0.802 32 E CB 0.500 30.224 29.700 0.041 0.000 0.762 32 E HN -0.359 8.053 8.360 0.087 0.000 0.448 33 D N 0.903 121.407 120.400 0.173 0.000 2.688 33 D HA 0.112 nan 4.640 nan 0.000 0.228 33 D C 0.088 176.557 176.300 0.282 0.000 1.116 33 D CA -0.497 53.647 54.000 0.240 0.000 1.023 33 D CB -2.115 38.887 40.800 0.337 0.000 1.100 33 D HN -0.162 8.316 8.370 0.180 0.000 0.487 34 D N -1.035 119.469 120.400 0.175 0.000 2.349 34 D HA -0.217 nan 4.640 nan 0.000 0.224 34 D C -0.073 176.207 176.300 -0.034 0.000 1.029 34 D CA 1.625 55.707 54.000 0.137 0.000 0.879 34 D CB -0.146 40.759 40.800 0.174 0.000 0.906 34 D HN 0.001 8.387 8.370 0.155 0.076 0.528 35 E N -2.559 117.536 120.200 -0.175 0.000 2.442 35 E HA -0.216 nan 4.350 nan 0.000 0.195 35 E C 0.103 176.432 176.600 -0.453 0.000 1.030 35 E CA -0.168 55.837 56.400 -0.658 0.000 0.869 35 E CB -0.888 28.550 29.700 -0.435 0.000 0.857 35 E HN 0.055 8.343 8.360 -0.014 0.063 0.505 36 Y N 4.102 124.200 120.300 -0.336 0.000 2.712 36 Y HA -0.334 nan 4.550 nan 0.000 0.333 36 Y C -1.161 174.535 175.900 -0.340 0.000 1.225 36 Y CA 1.572 59.434 58.100 -0.397 0.000 1.499 36 Y CB 0.434 38.388 38.460 -0.845 0.000 1.288 36 Y HN -1.010 7.236 8.280 0.012 0.041 0.575 37 D N 6.699 126.501 120.400 -0.997 0.000 2.812 37 D HA -0.496 nan 4.640 nan 0.000 0.237 37 D C -0.885 175.218 176.300 -0.329 0.000 1.162 37 D CA 1.042 54.600 54.000 -0.738 0.000 0.740 37 D CB -0.843 39.386 40.800 -0.953 0.000 1.000 37 D HN 0.475 8.276 8.370 -0.948 0.000 0.416 38 N N -1.519 117.042 118.700 -0.232 0.000 2.699 38 N HA -0.432 nan 4.740 nan 0.000 0.256 38 N C -0.910 174.651 175.510 0.085 0.000 0.993 38 N CA 1.332 54.351 53.050 -0.052 0.000 0.759 38 N CB -1.070 37.422 38.487 0.008 0.000 0.906 38 N HN 0.515 8.738 8.380 -0.262 0.000 0.541 39 Y N -9.112 111.156 120.300 -0.052 0.000 4.668 39 Y HA -0.490 nan 4.550 nan 0.000 0.234 39 Y C 0.302 176.194 175.900 -0.013 0.000 1.056 39 Y CA 1.529 59.621 58.100 -0.014 0.000 2.025 39 Y CB -2.011 36.450 38.460 0.002 0.000 1.613 39 Y HN -0.378 7.617 8.280 -0.476 0.000 0.653 40 I N -2.541 118.034 120.570 0.008 0.000 2.439 40 I HA -0.326 nan 4.170 nan 0.000 0.251 40 I C 0.805 176.939 176.117 0.027 0.000 1.139 40 I CA 1.922 63.230 61.300 0.013 0.000 1.438 40 I CB 0.511 38.494 38.000 -0.029 0.000 1.085 40 I HN -0.584 7.524 8.210 -0.064 0.063 0.427 41 G N -2.739 106.060 108.800 -0.000 0.000 2.782 41 G HA2 -0.304 nan 3.960 nan 0.000 0.228 41 G HA3 -0.304 nan 3.960 nan 0.000 0.228 41 G C -0.485 174.457 174.900 0.070 0.000 1.372 41 G CA -0.424 44.711 45.100 0.058 0.000 0.862 41 G HN -0.379 7.839 8.290 -0.080 0.024 0.547 42 Y N 0.122 120.423 120.300 0.002 0.000 2.546 42 Y HA -0.125 nan 4.550 nan 0.000 0.287 42 Y C 1.529 177.266 175.900 -0.272 0.000 1.158 42 Y CA 1.890 59.828 58.100 -0.269 0.000 1.307 42 Y CB -0.297 37.657 38.460 -0.844 0.000 1.036 42 Y HN 0.522 8.943 8.280 0.234 0.000 0.532 43 G N 0.337 109.115 108.800 -0.036 0.000 2.491 43 G HA2 -0.334 nan 3.960 nan 0.000 0.218 43 G HA3 -0.334 nan 3.960 nan 0.000 0.218 43 G C -1.314 173.582 174.900 -0.007 0.000 1.180 43 G CA 2.420 47.493 45.100 -0.046 0.000 0.774 43 G HN 0.656 8.902 8.290 0.006 0.047 0.562 44 P HA -0.235 nan 4.420 nan 0.000 0.214 44 P C 0.941 178.280 177.300 0.064 0.000 1.163 44 P CA 2.702 65.832 63.100 0.050 0.000 0.889 44 P CB -0.609 31.122 31.700 0.053 0.000 0.790 45 V N -2.970 116.988 119.914 0.074 0.000 2.490 45 V HA -0.330 nan 4.120 nan 0.000 0.250 45 V C 1.668 177.770 176.094 0.014 0.000 1.061 45 V CA 3.150 65.486 62.300 0.061 0.000 1.064 45 V CB -0.535 31.347 31.823 0.097 0.000 0.670 45 V HN -0.199 8.047 8.190 0.094 0.000 0.461 46 L N -2.156 119.053 121.223 -0.023 0.000 2.217 46 L HA -0.275 nan 4.340 nan 0.000 0.211 46 L C 1.965 178.876 176.870 0.068 0.000 1.107 46 L CA 3.020 57.845 54.840 -0.025 0.000 0.783 46 L CB -0.614 41.380 42.059 -0.109 0.000 0.919 46 L HN -0.254 7.943 8.230 -0.045 0.006 0.442 47 V N -0.941 119.035 119.914 0.103 0.000 2.788 47 V HA -0.285 nan 4.120 nan 0.000 0.251 47 V C 1.163 177.425 176.094 0.280 0.000 1.068 47 V CA 3.092 65.524 62.300 0.220 0.000 1.090 47 V CB -0.670 31.240 31.823 0.146 0.000 0.710 47 V HN -0.050 8.085 8.190 0.066 0.095 0.467 48 R N 0.851 121.464 120.500 0.189 0.000 2.096 48 R HA -0.308 nan 4.340 nan 0.000 0.235 48 R C 1.752 178.061 176.300 0.015 0.000 1.127 48 R CA 3.460 59.675 56.100 0.192 0.000 0.968 48 R CB -0.090 30.243 30.300 0.054 0.000 0.861 48 R HN -0.269 8.078 8.270 0.129 0.000 0.440 49 L N -0.938 120.256 121.223 -0.048 0.000 2.017 49 L HA -0.332 nan 4.340 nan 0.000 0.208 49 L C 1.098 177.932 176.870 -0.059 0.000 1.073 49 L CA 3.250 57.987 54.840 -0.171 0.000 0.745 49 L CB -0.441 41.493 42.059 -0.209 0.000 0.894 49 L HN 0.020 8.240 8.230 -0.018 0.000 0.432 50 A N -1.348 121.538 122.820 0.111 0.000 1.933 50 A HA -0.315 nan 4.320 nan 0.000 0.218 50 A C 1.923 179.650 177.584 0.238 0.000 1.175 50 A CA 2.913 55.061 52.037 0.185 0.000 0.628 50 A CB -0.857 18.301 19.000 0.264 0.000 0.814 50 A HN -0.485 7.747 8.150 0.138 0.000 0.444 51 W N -0.957 120.473 121.300 0.217 0.000 2.379 51 W HA -0.463 nan 4.660 nan 0.000 0.307 51 W C 1.486 178.172 176.519 0.278 0.000 1.200 51 W CA 3.153 60.657 57.345 0.264 0.000 1.297 51 W CB -0.075 29.586 29.460 0.335 0.000 1.140 51 W HN -0.133 8.362 8.180 0.525 0.000 0.507 52 H N -0.454 118.274 119.070 -0.568 0.000 2.421 52 H HA -0.396 nan 4.556 nan 0.000 0.298 52 H C 2.644 177.775 175.328 -0.329 0.000 1.087 52 H CA 3.026 58.689 56.048 -0.642 0.000 1.330 52 H CB 0.780 30.263 29.762 -0.465 0.000 1.388 52 H HN -0.093 8.099 8.280 -0.147 0.000 0.526 53 I N -4.699 115.818 120.570 -0.089 0.000 2.676 53 I HA -0.247 nan 4.170 nan 0.000 0.259 53 I C 1.317 177.467 176.117 0.056 0.000 1.194 53 I CA 2.572 63.873 61.300 0.002 0.000 1.473 53 I CB -0.091 37.960 38.000 0.085 0.000 1.096 53 I HN -0.148 8.009 8.210 -0.088 0.000 0.443 54 S N 1.079 116.808 115.700 0.048 0.000 2.470 54 S HA -0.019 nan 4.470 nan 0.000 0.222 54 S C 2.346 177.013 174.600 0.112 0.000 1.024 54 S CA 3.256 61.509 58.200 0.088 0.000 0.931 54 S CB 0.176 63.438 63.200 0.105 0.000 0.791 54 S HN -0.473 7.766 8.310 0.045 0.097 0.513 55 G N 1.219 110.004 108.800 -0.024 0.000 2.679 55 G HA2 -0.153 nan 3.960 nan 0.000 0.212 55 G HA3 -0.153 nan 3.960 nan 0.000 0.212 55 G C -0.434 174.468 174.900 0.004 0.000 1.137 55 G CA 2.066 47.124 45.100 -0.070 0.000 0.787 55 G HN 0.401 8.598 8.290 -0.155 0.000 0.534 56 T N -2.387 112.180 114.554 0.021 0.000 3.085 56 T HA -0.078 nan 4.350 nan 0.000 0.263 56 T C 0.250 175.041 174.700 0.152 0.000 1.127 56 T CA -0.405 61.734 62.100 0.064 0.000 1.103 56 T CB -0.643 68.265 68.868 0.067 0.000 0.921 56 T HN -0.580 7.603 8.240 -0.000 0.058 0.510 57 W N 2.846 124.150 121.300 0.006 0.000 2.257 57 W HA -0.276 nan 4.660 nan 0.000 0.337 57 W C -1.580 174.922 176.519 -0.029 0.000 1.321 57 W CA 1.286 58.637 57.345 0.010 0.000 1.267 57 W CB 0.397 29.872 29.460 0.025 0.000 1.187 57 W HN -0.515 7.812 8.180 0.326 0.049 0.565 58 D N 8.293 128.319 120.400 -0.624 0.000 2.440 58 D HA 0.334 nan 4.640 nan 0.000 0.239 58 D C 0.280 175.742 176.300 -1.397 0.000 1.084 58 D CA -1.771 51.770 54.000 -0.765 0.000 0.843 58 D CB 2.124 42.720 40.800 -0.340 0.000 1.097 58 D HN 0.241 8.303 8.370 -0.513 0.000 0.531 59 K N 6.788 126.224 120.400 -1.607 0.000 2.211 59 K HA -0.355 nan 4.320 nan 0.000 0.204 59 K C 1.292 177.460 176.600 -0.720 0.000 1.047 59 K CA 2.362 57.814 56.287 -1.392 0.000 0.935 59 K CB -0.145 31.818 32.500 -0.895 0.000 0.728 59 K HN 0.512 7.963 8.250 -1.332 0.000 0.452 60 H N -0.966 117.871 119.070 -0.389 0.000 2.357 60 H HA -0.133 nan 4.556 nan 0.000 0.301 60 H C 1.087 176.308 175.328 -0.178 0.000 1.082 60 H CA 2.084 58.000 56.048 -0.221 0.000 1.342 60 H CB 0.338 29.993 29.762 -0.177 0.000 1.389 60 H HN -0.216 7.805 8.280 -0.777 -0.207 0.511 61 D N -4.669 115.675 120.400 -0.094 0.000 2.540 61 D HA -0.023 nan 4.640 nan 0.000 0.229 61 D C 0.094 176.351 176.300 -0.071 0.000 1.250 61 D CA -1.091 52.868 54.000 -0.068 0.000 0.817 61 D CB 0.088 40.864 40.800 -0.039 0.000 1.060 61 D HN -0.637 7.635 8.370 -0.164 0.000 0.508 62 N N -1.766 116.859 118.700 -0.126 0.000 2.714 62 N HA -0.433 nan 4.740 nan 0.000 0.250 62 N C -0.835 174.793 175.510 0.197 0.000 1.117 62 N CA 1.435 54.529 53.050 0.072 0.000 0.719 62 N CB -0.837 37.705 38.487 0.091 0.000 1.081 62 N HN -0.210 8.006 8.380 -0.273 0.000 0.557 63 T N -6.480 108.117 114.554 0.073 0.000 2.922 63 T HA 0.348 nan 4.350 nan 0.000 0.285 63 T C -0.526 174.300 174.700 0.209 0.000 1.005 63 T CA -1.543 60.652 62.100 0.157 0.000 1.061 63 T CB 2.071 70.983 68.868 0.072 0.000 1.007 63 T HN -0.858 7.499 8.240 -0.072 -0.160 0.502 64 G N 4.027 112.969 108.800 0.236 0.000 2.645 64 G HA2 -0.445 nan 3.960 nan 0.000 0.239 64 G HA3 -0.445 nan 3.960 nan 0.000 0.239 64 G C -0.732 174.376 174.900 0.347 0.000 1.331 64 G CA -0.386 44.862 45.100 0.248 0.000 0.890 64 G HN 0.368 8.787 8.290 0.216 0.000 0.572 65 G N -1.043 107.937 108.800 0.301 0.000 2.757 65 G HA2 -0.310 nan 3.960 nan 0.000 0.638 65 G HA3 -0.310 nan 3.960 nan 0.000 0.638 65 G C 0.331 175.310 174.900 0.133 0.000 1.344 65 G CA -0.372 44.848 45.100 0.199 0.000 0.855 65 G HN -0.283 8.196 8.290 0.252 -0.038 0.537 66 S N -0.000 115.748 115.700 0.081 0.000 2.489 66 S HA -0.156 nan 4.470 nan 0.000 0.228 66 S C 1.477 176.131 174.600 0.090 0.000 0.995 66 S CA 2.157 60.422 58.200 0.108 0.000 0.934 66 S CB 0.430 63.685 63.200 0.091 0.000 0.771 66 S HN 0.485 8.806 8.310 0.018 0.000 0.522 67 Y N 4.151 124.411 120.300 -0.067 0.000 2.040 67 Y HA -0.465 nan 4.550 nan 0.000 0.275 67 Y C 0.735 176.588 175.900 -0.078 0.000 1.171 67 Y CA 3.180 61.202 58.100 -0.128 0.000 1.123 67 Y CB -0.144 38.130 38.460 -0.309 0.000 0.963 67 Y HN 0.017 8.330 8.280 0.142 0.052 0.493 68 G N -6.620 102.156 108.800 -0.040 0.000 2.848 68 G HA2 -0.164 nan 3.960 nan 0.000 0.208 68 G HA3 -0.164 nan 3.960 nan 0.000 0.208 68 G C 0.210 175.137 174.900 0.045 0.000 1.152 68 G CA -0.286 44.802 45.100 -0.020 0.000 0.789 68 G HN 0.010 8.354 8.290 0.090 0.000 0.531 69 G N -0.039 108.807 108.800 0.077 0.000 2.321 69 G HA2 -0.489 nan 3.960 nan 0.000 0.287 69 G HA3 -0.489 nan 3.960 nan 0.000 0.287 69 G C 0.392 175.457 174.900 0.276 0.000 1.018 69 G CA 1.151 46.361 45.100 0.182 0.000 0.855 69 G HN -0.412 7.834 8.290 0.052 0.074 0.507 70 T N -3.400 111.334 114.554 0.299 0.000 3.163 70 T HA -0.202 nan 4.350 nan 0.000 0.260 70 T C 1.339 176.232 174.700 0.322 0.000 1.156 70 T CA 1.037 63.358 62.100 0.368 0.000 1.072 70 T CB -0.379 68.742 68.868 0.422 0.000 0.937 70 T HN 0.395 8.777 8.240 0.274 0.023 0.528 71 Y N 3.245 123.663 120.300 0.197 0.000 2.483 71 Y HA -0.269 nan 4.550 nan 0.000 0.291 71 Y C -0.180 175.752 175.900 0.053 0.000 1.143 71 Y CA 1.467 59.630 58.100 0.105 0.000 1.289 71 Y CB -0.357 38.083 38.460 -0.035 0.000 0.983 71 Y HN -0.358 8.154 8.280 0.490 0.061 0.556 72 R N -1.725 118.749 120.500 -0.043 0.000 2.285 72 R HA -0.254 nan 4.340 nan 0.000 0.213 72 R C 0.503 176.497 176.300 -0.511 0.000 1.068 72 R CA 1.523 57.433 56.100 -0.316 0.000 1.004 72 R CB -0.205 29.958 30.300 -0.229 0.000 0.873 72 R HN -0.778 7.555 8.270 0.155 0.031 0.467 73 F N -0.864 119.032 119.950 -0.090 0.000 2.397 73 F HA 0.181 nan 4.527 nan 0.000 0.331 73 F C 0.798 176.521 175.800 -0.127 0.000 1.090 73 F CA -1.324 56.617 58.000 -0.099 0.000 1.065 73 F CB 0.698 39.686 39.000 -0.019 0.000 1.184 73 F HN -0.392 7.673 8.300 -0.116 0.165 0.499 74 K N 3.722 124.161 120.400 0.066 0.000 2.097 74 K HA -0.498 nan 4.320 nan 0.000 0.214 74 K C 1.825 178.463 176.600 0.064 0.000 1.052 74 K CA 4.227 60.523 56.287 0.015 0.000 0.932 74 K CB -0.507 32.001 32.500 0.013 0.000 0.716 74 K HN 0.656 8.969 8.250 0.104 0.000 0.455 75 K N -1.690 118.758 120.400 0.080 0.000 2.009 75 K HA -0.370 nan 4.320 nan 0.000 0.210 75 K C 2.172 178.823 176.600 0.086 0.000 1.049 75 K CA 3.583 59.912 56.287 0.071 0.000 0.929 75 K CB -0.296 32.239 32.500 0.058 0.000 0.714 75 K HN 0.082 8.387 8.250 0.092 0.000 0.440 76 E N -1.551 118.719 120.200 0.117 0.000 2.072 76 E HA -0.248 nan 4.350 nan 0.000 0.190 76 E C 2.837 179.494 176.600 0.096 0.000 0.982 76 E CA 2.597 59.076 56.400 0.132 0.000 0.803 76 E CB -0.224 29.597 29.700 0.200 0.000 0.755 76 E HN -0.528 7.921 8.360 0.148 0.000 0.453 77 F N -0.080 119.717 119.950 -0.255 0.000 2.216 77 F HA -0.254 nan 4.527 nan 0.000 0.300 77 F C 0.810 176.515 175.800 -0.159 0.000 1.085 77 F CA 3.054 60.778 58.000 -0.461 0.000 1.326 77 F CB 0.377 38.953 39.000 -0.705 0.000 1.027 77 F HN -0.148 8.169 8.300 0.029 0.000 0.497 78 N N -2.926 115.831 118.700 0.097 0.000 2.336 78 N HA -0.041 nan 4.740 nan 0.000 0.189 78 N C -0.949 174.583 175.510 0.036 0.000 1.113 78 N CA 0.126 53.215 53.050 0.064 0.000 0.858 78 N CB 0.617 39.151 38.487 0.077 0.000 0.970 78 N HN -0.339 8.108 8.380 0.113 0.000 0.471 79 D N 2.589 123.012 120.400 0.039 0.000 2.520 79 D HA 0.015 nan 4.640 nan 0.000 0.243 79 D C -0.216 176.102 176.300 0.029 0.000 1.160 79 D CA -1.011 53.010 54.000 0.036 0.000 0.877 79 D CB 0.694 41.519 40.800 0.042 0.000 1.150 79 D HN -0.679 7.562 8.370 0.051 0.159 0.494 80 P HA -0.205 nan 4.420 nan 0.000 0.216 80 P C 1.509 178.840 177.300 0.051 0.000 1.150 80 P CA 2.079 65.200 63.100 0.035 0.000 0.843 80 P CB 0.320 32.039 31.700 0.033 0.000 0.787 81 S N -1.731 113.997 115.700 0.047 0.000 2.442 81 S HA -0.364 nan 4.470 nan 0.000 0.236 81 S C 0.763 175.457 174.600 0.156 0.000 1.007 81 S CA 2.823 61.066 58.200 0.072 0.000 0.965 81 S CB -0.299 62.883 63.200 -0.031 0.000 0.773 81 S HN -0.011 8.516 8.310 0.030 -0.198 0.504 82 N N -0.324 118.445 118.700 0.115 0.000 2.322 82 N HA 0.032 nan 4.740 nan 0.000 0.194 82 N C -1.389 174.143 175.510 0.037 0.000 1.126 82 N CA -0.811 52.323 53.050 0.139 0.000 0.845 82 N CB 0.014 38.581 38.487 0.133 0.000 0.976 82 N HN -0.303 7.952 8.380 0.066 0.165 0.475 83 A N -0.770 122.072 122.820 0.037 0.000 2.561 83 A HA -0.217 nan 4.320 nan 0.000 0.251 83 A C 0.464 178.048 177.584 -0.000 0.000 1.062 83 A CA 1.790 53.831 52.037 0.007 0.000 0.761 83 A CB -0.678 18.341 19.000 0.032 0.000 0.986 83 A HN -0.648 7.464 8.150 0.065 0.077 0.510 84 G N 3.609 112.390 108.800 -0.033 0.000 2.258 84 G HA2 -0.432 nan 3.960 nan 0.000 0.233 84 G HA3 -0.432 nan 3.960 nan 0.000 0.233 84 G C 1.131 176.015 174.900 -0.028 0.000 1.006 84 G CA 0.855 45.933 45.100 -0.037 0.000 0.620 84 G HN 0.377 8.826 8.290 -0.047 -0.188 0.511 85 L N 1.992 123.180 121.223 -0.058 0.000 2.456 85 L HA -0.368 nan 4.340 nan 0.000 0.224 85 L C 0.911 177.777 176.870 -0.008 0.000 1.148 85 L CA 2.013 56.813 54.840 -0.067 0.000 0.825 85 L CB -0.710 41.251 42.059 -0.163 0.000 0.937 85 L HN 0.031 8.152 8.230 -0.063 0.071 0.450 86 Q N -0.746 119.008 119.800 -0.077 0.000 2.197 86 Q HA -0.434 nan 4.340 nan 0.000 0.207 86 Q C 2.317 178.440 176.000 0.206 0.000 0.984 86 Q CA 3.431 59.240 55.803 0.010 0.000 0.869 86 Q CB -0.979 27.752 28.738 -0.012 0.000 0.906 86 Q HN 0.448 8.583 8.270 -0.137 0.053 0.426 87 N N -0.422 118.361 118.700 0.138 0.000 2.244 87 N HA -0.222 nan 4.740 nan 0.000 0.183 87 N C 2.249 177.850 175.510 0.152 0.000 1.016 87 N CA 2.775 55.919 53.050 0.156 0.000 0.866 87 N CB -0.499 38.068 38.487 0.133 0.000 0.980 87 N HN -0.217 8.198 8.380 0.085 0.015 0.430 88 G N -0.031 108.840 108.800 0.118 0.000 2.403 88 G HA2 -0.231 nan 3.960 nan 0.000 0.216 88 G HA3 -0.231 nan 3.960 nan 0.000 0.216 88 G C 0.903 175.908 174.900 0.176 0.000 1.154 88 G CA 1.673 46.824 45.100 0.085 0.000 0.784 88 G HN -0.087 8.151 8.290 0.093 0.108 0.538 89 F N 2.656 122.673 119.950 0.112 0.000 2.134 89 F HA -0.337 nan 4.527 nan 0.000 0.299 89 F C 1.159 177.068 175.800 0.181 0.000 1.097 89 F CA 3.216 61.342 58.000 0.209 0.000 1.264 89 F CB 0.370 39.614 39.000 0.407 0.000 1.001 89 F HN -0.305 8.211 8.300 0.359 0.000 0.479 90 K N -2.329 118.214 120.400 0.238 0.000 2.097 90 K HA -0.412 nan 4.320 nan 0.000 0.206 90 K C 2.253 178.813 176.600 -0.066 0.000 1.049 90 K CA 2.983 59.318 56.287 0.079 0.000 0.933 90 K CB -0.242 32.355 32.500 0.161 0.000 0.717 90 K HN -0.270 8.215 8.250 0.391 0.000 0.442 91 F N -0.532 119.262 119.950 -0.260 0.000 2.134 91 F HA -0.310 nan 4.527 nan 0.000 0.299 91 F C 1.052 176.669 175.800 -0.305 0.000 1.097 91 F CA 2.894 60.620 58.000 -0.456 0.000 1.264 91 F CB 0.632 39.176 39.000 -0.760 0.000 1.001 91 F HN -0.698 7.647 8.300 0.075 0.000 0.479 92 L N -3.759 117.440 121.223 -0.040 0.000 2.395 92 L HA -0.318 nan 4.340 nan 0.000 0.218 92 L C 1.597 178.349 176.870 -0.197 0.000 1.130 92 L CA 1.832 56.617 54.840 -0.093 0.000 0.826 92 L CB -0.570 41.523 42.059 0.056 0.000 0.941 92 L HN -0.268 7.922 8.230 0.068 0.081 0.451 93 E N 0.690 120.721 120.200 -0.282 0.000 2.110 93 E HA -0.189 nan 4.350 nan 0.000 0.193 93 E C -0.908 175.578 176.600 -0.190 0.000 0.988 93 E CA 5.128 61.365 56.400 -0.272 0.000 0.804 93 E CB -1.396 28.117 29.700 -0.313 0.000 0.745 93 E HN -0.255 7.888 8.360 -0.298 0.039 0.458 94 P HA -0.118 nan 4.420 nan 0.000 0.219 94 P C 1.297 178.486 177.300 -0.183 0.000 1.150 94 P CA 2.349 65.330 63.100 -0.199 0.000 0.814 94 P CB -0.455 31.109 31.700 -0.227 0.000 0.787 95 I N -1.315 119.145 120.570 -0.183 0.000 2.353 95 I HA -0.498 nan 4.170 nan 0.000 0.248 95 I C 1.572 177.683 176.117 -0.009 0.000 1.119 95 I CA 4.084 65.332 61.300 -0.087 0.000 1.417 95 I CB -0.088 37.845 38.000 -0.112 0.000 1.078 95 I HN -0.393 7.674 8.210 -0.239 0.000 0.421 96 H N 0.382 119.359 119.070 -0.155 0.000 2.387 96 H HA -0.347 nan 4.556 nan 0.000 0.299 96 H C 1.510 176.725 175.328 -0.188 0.000 1.090 96 H CA 2.761 58.706 56.048 -0.173 0.000 1.332 96 H CB 0.312 29.965 29.762 -0.183 0.000 1.386 96 H HN -0.279 7.984 8.280 -0.027 0.000 0.516 97 K N -2.982 117.366 120.400 -0.087 0.000 2.097 97 K HA -0.199 nan 4.320 nan 0.000 0.206 97 K C 1.115 177.590 176.600 -0.209 0.000 1.049 97 K CA 1.500 57.694 56.287 -0.153 0.000 0.933 97 K CB -0.093 32.315 32.500 -0.153 0.000 0.717 97 K HN -0.618 7.579 8.250 -0.089 0.000 0.442 98 E N -1.474 118.549 120.200 -0.295 0.000 2.152 98 E HA -0.202 nan 4.350 nan 0.000 0.192 98 E C 0.205 176.287 176.600 -0.864 0.000 0.983 98 E CA 2.301 58.355 56.400 -0.576 0.000 0.818 98 E CB 0.860 30.141 29.700 -0.699 0.000 0.758 98 E HN -0.655 7.490 8.360 -0.235 0.074 0.467 99 F N -2.788 117.040 119.950 -0.203 0.000 2.531 99 F HA 0.442 nan 4.527 nan 0.000 0.333 99 F C -1.722 173.799 175.800 -0.465 0.000 1.292 99 F CA -3.358 54.386 58.000 -0.427 0.000 1.184 99 F CB -0.084 38.503 39.000 -0.688 0.000 1.426 99 F HN -0.418 7.654 8.300 -0.232 0.089 0.559 100 P HA -0.139 nan 4.420 nan 0.000 0.221 100 P C 0.902 178.227 177.300 0.041 0.000 1.150 100 P CA 1.713 64.793 63.100 -0.033 0.000 0.800 100 P CB -0.048 31.632 31.700 -0.034 0.000 0.787 101 W N -4.796 116.567 121.300 0.105 0.000 2.392 101 W HA -0.193 nan 4.660 nan 0.000 0.279 101 W C -0.494 176.091 176.519 0.109 0.000 1.225 101 W CA -1.553 55.843 57.345 0.086 0.000 1.233 101 W CB -0.826 28.664 29.460 0.050 0.000 1.122 101 W HN -0.525 7.725 8.180 0.155 0.023 0.561 102 I N 2.044 122.388 120.570 -0.378 0.000 2.588 102 I HA -0.126 nan 4.170 nan 0.000 0.283 102 I C -0.808 175.289 176.117 -0.033 0.000 1.119 102 I CA -0.355 60.795 61.300 -0.249 0.000 1.419 102 I CB 1.037 38.613 38.000 -0.707 0.000 1.394 102 I HN -0.783 6.843 8.210 -0.924 0.030 0.562 103 S N 7.490 123.218 115.700 0.047 0.000 2.593 103 S HA 0.048 nan 4.470 nan 0.000 0.269 103 S C 1.032 175.526 174.600 -0.177 0.000 1.334 103 S CA 0.029 58.227 58.200 -0.003 0.000 1.015 103 S CB 0.767 63.965 63.200 -0.003 0.000 0.912 103 S HN -0.001 8.675 8.310 0.157 -0.272 0.541 104 S N 4.742 120.321 115.700 -0.201 0.000 2.355 104 S HA -0.288 nan 4.470 nan 0.000 0.222 104 S C 2.192 176.309 174.600 -0.805 0.000 1.031 104 S CA 4.891 62.764 58.200 -0.546 0.000 0.993 104 S CB -0.215 62.794 63.200 -0.319 0.000 0.859 104 S HN 0.225 8.741 8.310 -0.086 -0.258 0.453 105 G N 0.273 108.868 108.800 -0.342 0.000 2.469 105 G HA2 -0.381 nan 3.960 nan 0.000 0.219 105 G HA3 -0.381 nan 3.960 nan 0.000 0.219 105 G C 0.785 175.667 174.900 -0.030 0.000 1.150 105 G CA 2.183 47.209 45.100 -0.124 0.000 0.763 105 G HN -0.160 7.987 8.290 -0.237 0.000 0.561 106 D N 2.300 122.696 120.400 -0.006 0.000 2.144 106 D HA -0.131 nan 4.640 nan 0.000 0.200 106 D C 2.240 178.609 176.300 0.114 0.000 0.978 106 D CA 2.995 57.150 54.000 0.258 0.000 0.833 106 D CB -0.204 40.812 40.800 0.361 0.000 0.961 106 D HN -0.761 7.565 8.370 -0.073 0.000 0.470 107 L N 0.218 121.312 121.223 -0.216 0.000 2.109 107 L HA -0.241 nan 4.340 nan 0.000 0.207 107 L C 1.522 178.335 176.870 -0.095 0.000 1.086 107 L CA 3.179 57.839 54.840 -0.300 0.000 0.760 107 L CB -0.261 41.458 42.059 -0.567 0.000 0.910 107 L HN -0.245 7.717 8.230 -0.332 0.069 0.437 108 F N -2.309 117.647 119.950 0.010 0.000 2.206 108 F HA -0.232 nan 4.527 nan 0.000 0.298 108 F C 2.026 177.855 175.800 0.048 0.000 1.090 108 F CA 1.563 59.584 58.000 0.036 0.000 1.323 108 F CB -1.362 37.679 39.000 0.068 0.000 1.028 108 F HN 0.329 8.296 8.300 -0.556 0.000 0.492 109 S N 0.181 116.036 115.700 0.258 0.000 2.383 109 S HA -0.283 nan 4.470 nan 0.000 0.227 109 S C 2.004 176.670 174.600 0.111 0.000 1.026 109 S CA 3.399 61.746 58.200 0.246 0.000 0.981 109 S CB -0.387 63.050 63.200 0.395 0.000 0.818 109 S HN -0.028 8.427 8.310 0.242 0.000 0.472 110 L N 2.279 123.431 121.223 -0.118 0.000 2.083 110 L HA -0.164 nan 4.340 nan 0.000 0.209 110 L C 1.870 178.587 176.870 -0.255 0.000 1.083 110 L CA 2.274 56.794 54.840 -0.535 0.000 0.752 110 L CB -0.565 41.010 42.059 -0.807 0.000 0.899 110 L HN -0.051 8.184 8.230 0.009 0.000 0.433 111 G N -1.929 106.803 108.800 -0.113 0.000 2.442 111 G HA2 -0.406 nan 3.960 nan 0.000 0.219 111 G HA3 -0.406 nan 3.960 nan 0.000 0.219 111 G C 0.938 175.838 174.900 0.000 0.000 1.141 111 G CA 2.430 47.496 45.100 -0.057 0.000 0.763 111 G HN 0.343 8.591 8.290 -0.070 0.000 0.554 112 G N 0.962 109.824 108.800 0.103 0.000 2.421 112 G HA2 -0.307 nan 3.960 nan 0.000 0.216 112 G HA3 -0.307 nan 3.960 nan 0.000 0.216 112 G C 1.055 176.119 174.900 0.274 0.000 1.171 112 G CA 1.864 47.111 45.100 0.245 0.000 0.775 112 G HN -0.506 7.852 8.290 0.114 0.000 0.543 113 V N 2.542 122.589 119.914 0.221 0.000 2.343 113 V HA -0.447 nan 4.120 nan 0.000 0.247 113 V C 2.211 178.378 176.094 0.122 0.000 1.051 113 V CA 4.332 66.771 62.300 0.232 0.000 1.036 113 V CB -0.708 31.230 31.823 0.191 0.000 0.654 113 V HN -0.141 8.133 8.190 0.139 0.000 0.451 114 T N 0.876 115.400 114.554 -0.051 0.000 2.746 114 T HA -0.346 nan 4.350 nan 0.000 0.267 114 T C 1.416 176.005 174.700 -0.186 0.000 1.039 114 T CA 5.069 66.988 62.100 -0.303 0.000 1.142 114 T CB -0.651 67.832 68.868 -0.641 0.000 0.866 114 T HN 0.101 8.283 8.240 -0.096 0.000 0.444 115 A N 0.695 123.448 122.820 -0.111 0.000 1.877 115 A HA -0.228 nan 4.320 nan 0.000 0.216 115 A C 1.658 179.202 177.584 -0.067 0.000 1.186 115 A CA 3.295 55.284 52.037 -0.080 0.000 0.620 115 A CB -0.859 18.108 19.000 -0.054 0.000 0.822 115 A HN -0.332 7.766 8.150 -0.087 0.000 0.443 116 V N -0.681 119.180 119.914 -0.088 0.000 2.252 116 V HA -0.584 nan 4.120 nan 0.000 0.249 116 V C 2.502 178.450 176.094 -0.245 0.000 1.056 116 V CA 4.734 66.878 62.300 -0.261 0.000 1.022 116 V CB -1.056 30.535 31.823 -0.388 0.000 0.641 116 V HN -0.461 7.708 8.190 -0.035 0.000 0.445 117 Q N -2.097 117.645 119.800 -0.097 0.000 2.119 117 Q HA -0.323 nan 4.340 nan 0.000 0.201 117 Q C 3.173 179.194 176.000 0.035 0.000 0.972 117 Q CA 3.224 59.022 55.803 -0.008 0.000 0.847 117 Q CB -0.226 28.611 28.738 0.165 0.000 0.903 117 Q HN -0.256 7.994 8.270 -0.032 0.000 0.433 118 E N -0.008 120.209 120.200 0.029 0.000 2.204 118 E HA -0.204 nan 4.350 nan 0.000 0.194 118 E C 1.457 178.076 176.600 0.032 0.000 0.989 118 E CA 1.985 58.406 56.400 0.035 0.000 0.824 118 E CB -0.236 29.454 29.700 -0.016 0.000 0.756 118 E HN -0.191 8.167 8.360 -0.002 0.000 0.477 119 M N -1.674 117.934 119.600 0.013 0.000 2.686 119 M HA 0.048 nan 4.480 nan 0.000 0.216 119 M C -1.281 175.061 176.300 0.071 0.000 1.221 119 M CA 0.314 55.642 55.300 0.046 0.000 0.992 119 M CB -0.454 32.181 32.600 0.059 0.000 1.739 119 M HN -0.253 8.016 8.290 -0.018 0.010 0.461 120 Q N -5.943 113.890 119.800 0.055 0.000 2.494 120 Q HA -0.455 nan 4.340 nan 0.000 0.266 120 Q C -0.256 175.791 176.000 0.079 0.000 1.053 120 Q CA 0.817 56.676 55.803 0.094 0.000 1.029 120 Q CB -3.278 25.552 28.738 0.153 0.000 1.423 120 Q HN -0.139 8.039 8.270 0.041 0.116 0.516 121 G N 2.248 110.926 108.800 -0.203 0.000 2.508 121 G HA2 0.145 nan 3.960 nan 0.000 0.278 121 G HA3 0.145 nan 3.960 nan 0.000 0.278 121 G C -2.081 172.489 174.900 -0.548 0.000 1.389 121 G CA -0.856 43.796 45.100 -0.747 0.000 1.050 121 G HN -0.229 7.897 8.290 -0.214 0.036 0.522 122 P HA 0.030 nan 4.420 nan 0.000 0.272 122 P C -1.368 175.844 177.300 -0.146 0.000 1.230 122 P CA -0.525 62.411 63.100 -0.273 0.000 0.788 122 P CB 1.008 32.541 31.700 -0.279 0.000 0.949 123 K N -1.037 119.349 120.400 -0.023 0.000 2.401 123 K HA -0.000 nan 4.320 nan 0.000 0.278 123 K C -0.179 176.438 176.600 0.028 0.000 1.018 123 K CA -0.319 55.978 56.287 0.017 0.000 0.981 123 K CB 0.005 32.522 32.500 0.027 0.000 0.933 123 K HN 0.028 8.286 8.250 0.014 0.000 0.477 124 I N 4.510 125.133 120.570 0.089 0.000 2.359 124 I HA 0.238 nan 4.170 nan 0.000 0.284 124 I C -1.835 174.365 176.117 0.138 0.000 1.018 124 I CA -4.634 56.744 61.300 0.130 0.000 1.173 124 I CB -1.352 36.798 38.000 0.251 0.000 1.326 124 I HN -0.022 8.562 8.210 0.126 -0.298 0.462 125 P HA -0.078 nan 4.420 nan 0.000 0.262 125 P C -2.175 175.183 177.300 0.098 0.000 1.182 125 P CA 0.101 63.209 63.100 0.013 0.000 0.761 125 P CB 0.122 31.779 31.700 -0.073 0.000 0.795 126 W N 6.563 127.807 121.300 -0.093 0.000 2.883 126 W HA 0.267 nan 4.660 nan 0.000 0.335 126 W C -2.742 173.686 176.519 -0.153 0.000 1.083 126 W CA -1.316 56.010 57.345 -0.032 0.000 1.233 126 W CB 4.108 33.688 29.460 0.200 0.000 1.412 126 W HN 0.825 9.091 8.180 0.144 0.000 0.490 127 R N 3.882 123.788 120.500 -0.991 0.000 2.514 127 R HA 0.554 nan 4.340 nan 0.000 0.301 127 R C -1.366 174.056 176.300 -1.462 0.000 0.962 127 R CA -1.611 53.840 56.100 -1.082 0.000 0.882 127 R CB 3.228 32.968 30.300 -0.935 0.000 1.143 127 R HN 0.340 7.978 8.270 -1.053 0.000 0.452 128 C N -1.707 116.919 119.300 -1.123 0.000 2.411 128 C HA 0.494 nan 4.460 nan 0.000 0.358 128 C C 0.715 175.574 174.990 -0.219 0.000 1.349 128 C CA -1.869 56.682 59.018 -0.777 0.000 2.326 128 C CB 0.653 28.025 27.740 -0.615 0.000 2.166 128 C HN 0.566 8.253 8.230 -0.905 0.000 0.609 129 G N -0.707 108.080 108.800 -0.021 0.000 2.192 129 G HA2 -0.276 nan 3.960 nan 0.000 0.193 129 G HA3 -0.276 nan 3.960 nan 0.000 0.193 129 G C -1.037 173.860 174.900 -0.004 0.000 0.999 129 G CA -0.350 44.779 45.100 0.047 0.000 0.659 129 G HN 0.204 8.894 8.290 0.057 -0.366 0.503 130 R N 0.459 120.910 120.500 -0.081 0.000 2.570 130 R HA -0.125 nan 4.340 nan 0.000 0.277 130 R C -1.221 174.813 176.300 -0.443 0.000 1.039 130 R CA 0.874 56.769 56.100 -0.341 0.000 1.065 130 R CB 0.849 31.011 30.300 -0.230 0.000 0.964 130 R HN -0.493 8.013 8.270 -0.045 -0.263 0.428 131 V N 3.119 122.496 119.914 -0.895 0.000 2.540 131 V HA 0.052 nan 4.120 nan 0.000 0.302 131 V C -0.783 175.094 176.094 -0.362 0.000 1.035 131 V CA -1.638 60.409 62.300 -0.422 0.000 0.873 131 V CB 2.744 34.468 31.823 -0.163 0.000 0.992 131 V HN -0.032 6.945 8.190 -2.023 0.000 0.428 132 D N 5.433 125.751 120.400 -0.137 0.000 2.472 132 D HA -0.085 nan 4.640 nan 0.000 0.248 132 D C -0.058 176.273 176.300 0.053 0.000 1.174 132 D CA 1.086 55.066 54.000 -0.032 0.000 0.883 132 D CB 0.061 40.872 40.800 0.018 0.000 1.149 132 D HN 0.097 8.414 8.370 -0.089 0.000 0.488 133 T N 0.903 115.529 114.554 0.119 0.000 2.952 133 T HA 0.510 nan 4.350 nan 0.000 0.286 133 T C -1.863 172.981 174.700 0.241 0.000 1.024 133 T CA -3.291 58.914 62.100 0.175 0.000 1.029 133 T CB 0.344 69.325 68.868 0.189 0.000 1.094 133 T HN -0.226 7.990 8.240 0.124 0.099 0.515 134 P HA 0.228 nan 4.420 nan 0.000 0.272 134 P C 0.805 177.952 177.300 -0.256 0.000 1.223 134 P CA -1.004 62.124 63.100 0.048 0.000 0.784 134 P CB 0.683 32.388 31.700 0.007 0.000 0.923 135 E N 2.334 122.023 120.200 -0.851 0.000 2.169 135 E HA -0.460 nan 4.350 nan 0.000 0.202 135 E C 1.584 177.843 176.600 -0.568 0.000 1.016 135 E CA 3.824 59.361 56.400 -1.438 0.000 0.817 135 E CB -0.139 28.896 29.700 -1.109 0.000 0.736 135 E HN 0.555 8.539 8.360 -0.627 0.000 0.462 136 D N -5.874 114.350 120.400 -0.293 0.000 2.378 136 D HA -0.142 nan 4.640 nan 0.000 0.227 136 D C 1.157 177.420 176.300 -0.062 0.000 1.012 136 D CA 1.468 55.384 54.000 -0.140 0.000 0.905 136 D CB -0.873 39.873 40.800 -0.089 0.000 0.895 136 D HN 0.084 8.266 8.370 -0.270 0.027 0.532 137 T N -3.787 110.744 114.554 -0.039 0.000 3.107 137 T HA 0.102 nan 4.350 nan 0.000 0.249 137 T C 0.446 175.198 174.700 0.086 0.000 1.096 137 T CA -0.274 61.858 62.100 0.053 0.000 1.012 137 T CB 0.472 69.406 68.868 0.109 0.000 0.977 137 T HN -0.276 7.746 8.240 -0.089 0.165 0.527 138 T N 7.463 122.049 114.554 0.053 0.000 2.829 138 T HA 0.175 nan 4.350 nan 0.000 0.293 138 T C -1.641 173.114 174.700 0.093 0.000 0.970 138 T CA -0.212 61.960 62.100 0.119 0.000 1.168 138 T CB -0.347 68.585 68.868 0.107 0.000 0.911 138 T HN -0.603 7.445 8.240 -0.041 0.168 0.535 139 P HA -0.024 nan 4.420 nan 0.000 0.267 139 P C -1.589 175.749 177.300 0.064 0.000 1.200 139 P CA -0.527 62.622 63.100 0.081 0.000 0.772 139 P CB 0.658 32.412 31.700 0.089 0.000 0.855 140 D N 0.985 121.412 120.400 0.046 0.000 2.368 140 D HA -0.105 nan 4.640 nan 0.000 0.240 140 D C 0.315 176.638 176.300 0.039 0.000 1.169 140 D CA 0.354 54.377 54.000 0.038 0.000 0.906 140 D CB 0.489 41.306 40.800 0.028 0.000 1.187 140 D HN 0.130 8.525 8.370 0.041 0.000 0.435 141 N N -0.819 117.903 118.700 0.037 0.000 2.416 141 N HA -0.204 nan 4.740 nan 0.000 0.246 141 N C 1.073 176.602 175.510 0.033 0.000 1.260 141 N CA 0.986 54.056 53.050 0.032 0.000 0.897 141 N CB 0.030 38.536 38.487 0.031 0.000 1.110 141 N HN 0.265 8.667 8.380 0.036 0.000 0.439 142 G N 1.130 109.948 108.800 0.031 0.000 2.168 142 G HA2 -0.220 nan 3.960 nan 0.000 0.197 142 G HA3 -0.220 nan 3.960 nan 0.000 0.197 142 G C -0.154 174.788 174.900 0.071 0.000 0.997 142 G CA 0.085 45.214 45.100 0.048 0.000 0.658 142 G HN 0.365 8.667 8.290 0.019 0.000 0.513 143 R N -1.106 119.430 120.500 0.059 0.000 2.312 143 R HA 0.064 nan 4.340 nan 0.000 0.205 143 R C -0.266 176.139 176.300 0.176 0.000 0.904 143 R CA -0.168 55.995 56.100 0.105 0.000 1.052 143 R CB 0.618 30.952 30.300 0.056 0.000 1.014 143 R HN -0.033 8.257 8.270 0.033 0.000 0.503 144 L N -0.935 120.306 121.223 0.029 0.000 2.379 144 L HA 0.321 nan 4.340 nan 0.000 0.269 144 L C -1.290 175.491 176.870 -0.147 0.000 1.084 144 L CA -2.651 52.134 54.840 -0.091 0.000 0.802 144 L CB -0.371 41.462 42.059 -0.376 0.000 1.175 144 L HN -0.374 7.805 8.230 -0.006 0.048 0.448 145 P HA 0.082 nan 4.420 nan 0.000 0.277 145 P C -1.586 175.684 177.300 -0.050 0.000 1.240 145 P CA -0.733 62.066 63.100 -0.501 0.000 0.798 145 P CB 0.485 31.590 31.700 -0.991 0.000 0.979 146 D N 3.387 123.820 120.400 0.055 0.000 2.329 146 D HA 0.083 nan 4.640 nan 0.000 0.246 146 D C 0.043 176.330 176.300 -0.022 0.000 1.111 146 D CA -0.231 53.758 54.000 -0.017 0.000 0.941 146 D CB 0.782 41.506 40.800 -0.127 0.000 1.169 146 D HN 0.014 8.518 8.370 0.224 0.000 0.441 147 A N -1.063 121.778 122.820 0.035 0.000 2.095 147 A HA 0.062 nan 4.320 nan 0.000 0.212 147 A C -0.356 177.230 177.584 0.003 0.000 1.162 147 A CA 1.525 53.565 52.037 0.004 0.000 0.753 147 A CB 0.532 19.486 19.000 -0.077 0.000 0.840 147 A HN 0.124 8.330 8.150 0.092 0.000 0.468 148 D N -4.381 116.046 120.400 0.046 0.000 2.519 148 D HA -0.013 nan 4.640 nan 0.000 0.238 148 D C -0.910 175.381 176.300 -0.015 0.000 1.192 148 D CA -0.274 53.766 54.000 0.066 0.000 0.835 148 D CB -1.616 39.242 40.800 0.096 0.000 0.975 148 D HN 0.204 8.594 8.370 0.033 0.000 0.490 149 K N -0.466 119.898 120.400 -0.059 0.000 2.261 149 K HA 0.278 nan 4.320 nan 0.000 0.242 149 K C -1.871 174.776 176.600 0.079 0.000 1.083 149 K CA -1.769 54.462 56.287 -0.094 0.000 0.880 149 K CB 2.318 34.525 32.500 -0.488 0.000 1.353 149 K HN -0.611 7.550 8.250 -0.023 0.075 0.486 150 D N -3.235 117.255 120.400 0.149 0.000 2.592 150 D HA 0.103 nan 4.640 nan 0.000 0.259 150 D C 0.616 177.083 176.300 0.278 0.000 1.144 150 D CA -1.345 52.778 54.000 0.204 0.000 1.080 150 D CB 2.055 42.960 40.800 0.175 0.000 1.225 150 D HN -0.377 8.077 8.370 0.141 0.000 0.619 151 A N -1.820 121.157 122.820 0.261 0.000 1.917 151 A HA -0.228 nan 4.320 nan 0.000 0.219 151 A C 2.008 179.783 177.584 0.319 0.000 1.182 151 A CA 3.578 55.819 52.037 0.341 0.000 0.633 151 A CB -0.265 18.899 19.000 0.273 0.000 0.819 151 A HN 0.500 8.780 8.150 0.216 0.000 0.448 152 G N -3.256 105.683 108.800 0.232 0.000 2.418 152 G HA2 -0.307 nan 3.960 nan 0.000 0.217 152 G HA3 -0.307 nan 3.960 nan 0.000 0.217 152 G C 0.313 175.365 174.900 0.253 0.000 1.158 152 G CA 1.716 46.932 45.100 0.194 0.000 0.771 152 G HN -0.477 8.128 8.290 0.205 -0.192 0.545 153 Y N 2.495 122.904 120.300 0.180 0.000 2.145 153 Y HA -0.419 nan 4.550 nan 0.000 0.286 153 Y C 1.716 177.787 175.900 0.286 0.000 1.145 153 Y CA 3.852 62.073 58.100 0.201 0.000 1.148 153 Y CB 0.197 38.756 38.460 0.165 0.000 0.981 153 Y HN -0.780 7.898 8.280 0.390 -0.164 0.507 154 V N -0.113 120.072 119.914 0.453 0.000 2.287 154 V HA -0.577 nan 4.120 nan 0.000 0.248 154 V C 1.929 178.323 176.094 0.500 0.000 1.053 154 V CA 4.528 67.116 62.300 0.480 0.000 1.027 154 V CB -1.124 30.984 31.823 0.474 0.000 0.646 154 V HN -0.228 8.280 8.190 0.529 0.000 0.447 155 R N -1.877 118.880 120.500 0.428 0.000 2.083 155 R HA -0.426 nan 4.340 nan 0.000 0.237 155 R C 2.076 178.514 176.300 0.230 0.000 1.137 155 R CA 3.887 60.191 56.100 0.341 0.000 0.951 155 R CB -0.103 30.309 30.300 0.187 0.000 0.851 155 R HN 0.301 8.827 8.270 0.428 0.000 0.434 156 T N 1.488 116.131 114.554 0.148 0.000 2.737 156 T HA -0.249 nan 4.350 nan 0.000 0.265 156 T C 1.847 176.540 174.700 -0.012 0.000 1.038 156 T CA 4.623 66.757 62.100 0.057 0.000 1.144 156 T CB -0.502 68.385 68.868 0.032 0.000 0.866 156 T HN -0.495 7.842 8.240 0.162 0.000 0.434 157 F N 3.003 122.835 119.950 -0.197 0.000 2.091 157 F HA -0.464 nan 4.527 nan 0.000 0.299 157 F C 1.335 177.039 175.800 -0.160 0.000 1.103 157 F CA 3.274 61.096 58.000 -0.297 0.000 1.228 157 F CB 0.286 38.953 39.000 -0.554 0.000 0.984 157 F HN 0.057 8.229 8.300 -0.034 0.108 0.477 158 F N -2.135 117.821 119.950 0.010 0.000 2.661 158 F HA -0.231 nan 4.527 nan 0.000 0.298 158 F C 1.620 177.398 175.800 -0.037 0.000 1.137 158 F CA 2.711 60.713 58.000 0.003 0.000 1.454 158 F CB -0.341 38.771 39.000 0.187 0.000 1.103 158 F HN -0.008 8.549 8.300 0.429 0.000 0.577 159 Q N 0.844 120.695 119.800 0.085 0.000 2.096 159 Q HA -0.397 nan 4.340 nan 0.000 0.204 159 Q C 2.067 178.026 176.000 -0.069 0.000 0.982 159 Q CA 3.526 59.346 55.803 0.030 0.000 0.850 159 Q CB -0.560 28.193 28.738 0.026 0.000 0.901 159 Q HN -0.322 7.975 8.270 0.100 0.033 0.422 160 R N -0.901 119.486 120.500 -0.188 0.000 2.152 160 R HA -0.216 nan 4.340 nan 0.000 0.232 160 R C 1.360 177.498 176.300 -0.271 0.000 1.117 160 R CA 3.206 59.139 56.100 -0.279 0.000 0.981 160 R CB -0.052 30.036 30.300 -0.355 0.000 0.870 160 R HN -0.630 7.492 8.270 -0.246 0.000 0.451 161 L N -4.539 116.630 121.223 -0.090 0.000 2.685 161 L HA -0.017 nan 4.340 nan 0.000 0.233 161 L C -1.046 176.033 176.870 0.349 0.000 1.173 161 L CA -0.871 54.121 54.840 0.253 0.000 0.961 161 L CB -1.153 41.089 42.059 0.306 0.000 1.217 161 L HN -0.789 7.232 8.230 -0.158 0.114 0.478 162 N N -1.111 117.700 118.700 0.184 0.000 2.903 162 N HA -0.406 nan 4.740 nan 0.000 0.296 162 N C -1.014 174.603 175.510 0.178 0.000 1.037 162 N CA 1.117 54.264 53.050 0.162 0.000 0.841 162 N CB -1.172 37.388 38.487 0.122 0.000 0.958 162 N HN -0.448 7.875 8.380 0.040 0.082 0.605 163 M N -0.009 119.716 119.600 0.208 0.000 2.227 163 M HA 0.298 nan 4.480 nan 0.000 0.335 163 M C -0.506 175.881 176.300 0.146 0.000 1.053 163 M CA -1.968 53.438 55.300 0.177 0.000 0.973 163 M CB 0.561 33.296 32.600 0.225 0.000 1.623 163 M HN 0.011 8.443 8.290 0.237 0.000 0.434 164 N N 3.836 122.597 118.700 0.103 0.000 2.366 164 N HA 0.099 nan 4.740 nan 0.000 0.277 164 N C 0.111 175.691 175.510 0.117 0.000 1.275 164 N CA -0.731 52.379 53.050 0.099 0.000 0.964 164 N CB 0.641 39.173 38.487 0.074 0.000 1.167 164 N HN 0.613 9.393 8.380 0.088 -0.347 0.568 165 D N -0.821 119.665 120.400 0.143 0.000 2.117 165 D HA -0.320 nan 4.640 nan 0.000 0.197 165 D C 2.355 178.774 176.300 0.199 0.000 0.987 165 D CA 4.310 58.465 54.000 0.259 0.000 0.829 165 D CB -0.335 40.581 40.800 0.194 0.000 0.961 165 D HN 0.383 8.816 8.370 0.106 0.000 0.460 166 R N 0.106 120.681 120.500 0.125 0.000 2.075 166 R HA -0.344 nan 4.340 nan 0.000 0.232 166 R C 2.156 178.541 176.300 0.142 0.000 1.126 166 R CA 3.204 59.374 56.100 0.116 0.000 0.963 166 R CB -0.040 30.313 30.300 0.089 0.000 0.858 166 R HN -0.538 7.885 8.270 0.104 -0.091 0.435 167 E N -0.161 120.090 120.200 0.086 0.000 2.047 167 E HA -0.331 nan 4.350 nan 0.000 0.191 167 E C 2.471 179.031 176.600 -0.066 0.000 0.987 167 E CA 3.189 59.611 56.400 0.037 0.000 0.799 167 E CB -0.062 29.652 29.700 0.024 0.000 0.752 167 E HN -0.229 8.529 8.360 0.080 -0.350 0.449 168 V N 0.788 120.603 119.914 -0.164 0.000 2.252 168 V HA -0.393 nan 4.120 nan 0.000 0.249 168 V C 2.058 177.985 176.094 -0.277 0.000 1.056 168 V CA 4.694 66.728 62.300 -0.443 0.000 1.022 168 V CB -0.845 30.737 31.823 -0.401 0.000 0.641 168 V HN 0.085 8.230 8.190 -0.075 0.000 0.445 169 V N -1.704 118.158 119.914 -0.088 0.000 2.427 169 V HA -0.417 nan 4.120 nan 0.000 0.248 169 V C 1.732 178.021 176.094 0.326 0.000 1.051 169 V CA 4.037 66.375 62.300 0.063 0.000 1.048 169 V CB -1.448 30.435 31.823 0.100 0.000 0.666 169 V HN -0.182 7.991 8.190 -0.029 0.000 0.456 170 A N -0.293 122.761 122.820 0.390 0.000 1.858 170 A HA -0.249 nan 4.320 nan 0.000 0.216 170 A C 2.345 180.180 177.584 0.418 0.000 1.190 170 A CA 3.126 55.442 52.037 0.466 0.000 0.617 170 A CB -0.646 18.534 19.000 0.301 0.000 0.827 170 A HN -0.337 8.007 8.150 0.325 0.000 0.443 171 L N -1.411 119.887 121.223 0.125 0.000 2.042 171 L HA -0.298 nan 4.340 nan 0.000 0.210 171 L C 2.490 179.284 176.870 -0.127 0.000 1.076 171 L CA 2.442 57.284 54.840 0.004 0.000 0.749 171 L CB -0.812 41.120 42.059 -0.212 0.000 0.893 171 L HN -0.077 8.170 8.230 0.028 0.000 0.432 172 M N -0.990 118.445 119.600 -0.274 0.000 2.279 172 M HA -0.241 nan 4.480 nan 0.000 0.264 172 M C 2.299 178.053 176.300 -0.909 0.000 1.062 172 M CA 2.116 57.076 55.300 -0.567 0.000 1.099 172 M CB -0.839 31.526 32.600 -0.391 0.000 1.394 172 M HN 0.048 8.215 8.290 -0.206 0.000 0.426 173 G N -1.775 106.709 108.800 -0.526 0.000 2.499 173 G HA2 -0.360 nan 3.960 nan 0.000 0.221 173 G HA3 -0.360 nan 3.960 nan 0.000 0.221 173 G C 0.452 174.946 174.900 -0.677 0.000 1.109 173 G CA 1.829 46.489 45.100 -0.733 0.000 0.749 173 G HN -0.078 8.062 8.290 -0.057 0.117 0.568 174 A N 1.480 124.018 122.820 -0.470 0.000 2.172 174 A HA -0.190 nan 4.320 nan 0.000 0.216 174 A C 1.489 178.860 177.584 -0.354 0.000 1.154 174 A CA 1.813 53.606 52.037 -0.407 0.000 0.701 174 A CB -0.683 18.222 19.000 -0.159 0.000 0.789 174 A HN -0.391 7.560 8.150 -0.279 0.031 0.465 175 H N -1.230 117.457 119.070 -0.640 0.000 2.561 175 H HA -0.254 nan 4.556 nan 0.000 0.278 175 H C 0.350 175.499 175.328 -0.299 0.000 1.014 175 H CA 0.788 56.538 56.048 -0.496 0.000 1.211 175 H CB -0.125 29.261 29.762 -0.626 0.000 1.365 175 H HN 0.063 7.664 8.280 -0.854 0.166 0.594 176 A N -2.066 120.600 122.820 -0.257 0.000 2.015 176 A HA -0.176 nan 4.320 nan 0.000 0.219 176 A C 0.145 177.631 177.584 -0.165 0.000 1.163 176 A CA 1.043 52.978 52.037 -0.170 0.000 0.646 176 A CB 0.228 19.064 19.000 -0.273 0.000 0.806 176 A HN -0.665 7.144 8.150 -0.490 0.047 0.448 177 L N -2.711 118.414 121.223 -0.164 0.000 2.395 177 L HA -0.164 nan 4.340 nan 0.000 0.269 177 L C 1.114 177.956 176.870 -0.047 0.000 1.133 177 L CA 0.117 54.902 54.840 -0.092 0.000 0.812 177 L CB 0.308 42.327 42.059 -0.067 0.000 1.125 177 L HN -0.514 7.436 8.230 -0.201 0.159 0.452 178 G N 3.179 111.962 108.800 -0.029 0.000 2.583 178 G HA2 -0.422 nan 3.960 nan 0.000 0.292 178 G HA3 -0.422 nan 3.960 nan 0.000 0.292 178 G C -2.371 172.486 174.900 -0.071 0.000 1.203 178 G CA 0.963 46.053 45.100 -0.017 0.000 0.987 178 G HN 0.753 8.911 8.290 -0.028 0.115 0.554 179 K N -1.943 118.386 120.400 -0.118 0.000 2.711 179 K HA 0.340 nan 4.320 nan 0.000 0.294 179 K C -1.871 174.511 176.600 -0.365 0.000 1.037 179 K CA -1.441 54.702 56.287 -0.240 0.000 0.858 179 K CB 2.506 34.830 32.500 -0.294 0.000 1.521 179 K HN -0.404 7.817 8.250 -0.048 0.000 0.386 180 T N -2.551 111.825 114.554 -0.296 0.000 2.913 180 T HA 0.425 nan 4.350 nan 0.000 0.287 180 T C -0.208 174.294 174.700 -0.329 0.000 1.008 180 T CA -1.347 60.636 62.100 -0.195 0.000 1.067 180 T CB 0.970 69.820 68.868 -0.031 0.000 0.996 180 T HN 0.500 8.609 8.240 -0.218 0.000 0.513 181 H N 2.231 121.328 119.070 0.045 0.000 2.658 181 H HA 0.430 nan 4.556 nan 0.000 0.337 181 H C -0.090 175.259 175.328 0.035 0.000 1.009 181 H CA -0.889 55.173 56.048 0.025 0.000 1.231 181 H CB 1.673 31.439 29.762 0.007 0.000 1.508 181 H HN 0.202 8.577 8.280 0.157 0.000 0.517 182 L N 6.348 127.636 121.223 0.107 0.000 2.013 182 L HA -0.426 nan 4.340 nan 0.000 0.212 182 L C 0.771 177.668 176.870 0.044 0.000 1.073 182 L CA 4.310 59.180 54.840 0.051 0.000 0.753 182 L CB 0.257 42.327 42.059 0.018 0.000 0.890 182 L HN -0.062 8.489 8.230 0.082 -0.272 0.432 183 K N -2.733 117.701 120.400 0.056 0.000 2.283 183 K HA -0.297 nan 4.320 nan 0.000 0.202 183 K C 0.828 177.454 176.600 0.044 0.000 1.048 183 K CA 2.493 58.801 56.287 0.036 0.000 0.948 183 K CB -0.517 32.000 32.500 0.028 0.000 0.742 183 K HN 0.240 8.531 8.250 0.068 0.000 0.458 184 N N -2.907 115.840 118.700 0.078 0.000 2.336 184 N HA -0.031 nan 4.740 nan 0.000 0.177 184 N C 0.621 176.188 175.510 0.094 0.000 1.018 184 N CA 2.105 55.200 53.050 0.076 0.000 0.878 184 N CB 0.924 39.465 38.487 0.091 0.000 0.997 184 N HN -0.455 7.862 8.380 0.121 0.135 0.433 185 S N -4.714 111.057 115.700 0.119 0.000 2.787 185 S HA 0.171 nan 4.470 nan 0.000 0.255 185 S C 0.721 175.352 174.600 0.052 0.000 1.051 185 S CA -0.040 58.248 58.200 0.146 0.000 1.124 185 S CB 2.976 66.339 63.200 0.270 0.000 1.104 185 S HN -0.174 8.212 8.310 0.127 0.000 0.623 186 G N 1.422 110.196 108.800 -0.043 0.000 2.148 186 G HA2 -0.361 nan 3.960 nan 0.000 0.254 186 G HA3 -0.361 nan 3.960 nan 0.000 0.254 186 G C -1.626 172.991 174.900 -0.472 0.000 0.981 186 G CA 0.972 45.932 45.100 -0.234 0.000 0.670 186 G HN 0.153 8.352 8.290 0.007 0.095 0.528 187 Y N -2.528 117.778 120.300 0.009 0.000 2.499 187 Y HA 0.252 nan 4.550 nan 0.000 0.347 187 Y C -1.727 174.164 175.900 -0.014 0.000 0.987 187 Y CA -1.821 56.276 58.100 -0.006 0.000 1.044 187 Y CB 2.734 41.188 38.460 -0.010 0.000 1.245 187 Y HN -0.876 7.401 8.280 0.092 0.058 0.461 188 E N 1.545 121.827 120.200 0.136 0.000 2.256 188 E HA 0.257 nan 4.350 nan 0.000 0.268 188 E C -1.187 175.436 176.600 0.039 0.000 0.877 188 E CA -1.780 54.652 56.400 0.054 0.000 0.757 188 E CB 3.118 32.836 29.700 0.030 0.000 1.183 188 E HN 0.156 8.923 8.360 0.168 -0.306 0.418 189 G N 4.330 113.118 108.800 -0.020 0.000 2.392 189 G HA2 -0.157 nan 3.960 nan 0.000 0.677 189 G HA3 -0.157 nan 3.960 nan 0.000 0.677 189 G C -3.260 171.622 174.900 -0.030 0.000 1.334 189 G CA -0.624 44.474 45.100 -0.003 0.000 0.961 189 G HN -0.240 8.003 8.290 -0.077 0.000 0.616 190 P HA 0.446 nan 4.420 nan 0.000 0.285 190 P C -0.305 177.018 177.300 0.037 0.000 1.269 190 P CA -1.303 61.795 63.100 -0.004 0.000 0.844 190 P CB 1.391 33.099 31.700 0.013 0.000 1.094 191 G N -1.574 107.207 108.800 -0.033 0.000 3.233 191 G HA2 -0.025 nan 3.960 nan 0.000 0.227 191 G HA3 -0.025 nan 3.960 nan 0.000 0.227 191 G C -1.431 173.312 174.900 -0.261 0.000 1.175 191 G CA -0.636 44.449 45.100 -0.024 0.000 0.781 191 G HN 0.580 8.830 8.290 -0.066 0.000 0.542 192 G N -2.544 105.968 108.800 -0.481 0.000 2.322 192 G HA2 -0.045 nan 3.960 nan 0.000 0.295 192 G HA3 -0.045 nan 3.960 nan 0.000 0.295 192 G C -1.693 172.926 174.900 -0.469 0.000 1.369 192 G CA 0.198 44.747 45.100 -0.918 0.000 0.821 192 G HN -0.971 7.095 8.290 -0.243 0.078 0.536 193 A N -0.816 121.829 122.820 -0.292 0.000 1.874 193 A HA -0.030 nan 4.320 nan 0.000 0.214 193 A C 0.866 178.442 177.584 -0.012 0.000 1.189 193 A CA 2.060 54.099 52.037 0.003 0.000 0.615 193 A CB 0.763 19.810 19.000 0.079 0.000 0.830 193 A HN 0.268 8.443 8.150 -0.420 -0.276 0.443 194 A N -1.009 121.785 122.820 -0.044 0.000 3.126 194 A HA 0.209 nan 4.320 nan 0.000 0.268 194 A C -0.820 176.744 177.584 -0.034 0.000 1.605 194 A CA -1.201 50.825 52.037 -0.019 0.000 1.305 194 A CB -1.677 17.317 19.000 -0.010 0.000 1.160 194 A HN -0.513 7.860 8.150 -0.080 -0.270 0.609 195 N N -1.043 117.639 118.700 -0.030 0.000 2.515 195 N HA -0.196 nan 4.740 nan 0.000 0.191 195 N C -0.821 174.680 175.510 -0.014 0.000 1.182 195 N CA 1.440 54.467 53.050 -0.038 0.000 0.879 195 N CB -0.217 38.246 38.487 -0.039 0.000 0.984 195 N HN -0.338 7.988 8.380 -0.018 0.044 0.453 196 N N -3.291 115.415 118.700 0.010 0.000 2.451 196 N HA 0.125 nan 4.740 nan 0.000 0.271 196 N C -1.621 173.918 175.510 0.047 0.000 1.410 196 N CA -0.859 52.209 53.050 0.030 0.000 0.884 196 N CB -0.568 37.944 38.487 0.043 0.000 1.332 196 N HN -0.251 8.091 8.380 0.014 0.047 0.498 197 V N -0.233 119.707 119.914 0.044 0.000 2.656 197 V HA 0.359 nan 4.120 nan 0.000 0.307 197 V C -1.898 174.252 176.094 0.093 0.000 1.051 197 V CA -0.630 61.718 62.300 0.081 0.000 0.893 197 V CB 2.494 34.362 31.823 0.075 0.000 0.999 197 V HN -0.735 7.464 8.190 0.016 0.000 0.426 198 F N 8.292 128.229 119.950 -0.021 0.000 2.413 198 F HA 0.144 nan 4.527 nan 0.000 0.359 198 F C -0.936 174.941 175.800 0.129 0.000 1.122 198 F CA 0.434 58.392 58.000 -0.070 0.000 1.160 198 F CB 0.570 39.414 39.000 -0.261 0.000 1.146 198 F HN 0.675 9.129 8.300 0.257 0.000 0.514 199 T N 2.624 117.175 114.554 -0.005 0.000 2.654 199 T HA 0.256 nan 4.350 nan 0.000 0.289 199 T C -1.326 173.479 174.700 0.175 0.000 1.062 199 T CA -2.082 60.160 62.100 0.236 0.000 1.041 199 T CB 2.710 71.640 68.868 0.103 0.000 1.417 199 T HN -0.183 7.876 8.240 -0.302 0.000 0.510 200 N N -2.634 116.173 118.700 0.178 0.000 2.327 200 N HA 0.052 nan 4.740 nan 0.000 0.231 200 N C 0.691 176.175 175.510 -0.043 0.000 1.130 200 N CA -0.578 52.479 53.050 0.012 0.000 0.845 200 N CB -1.464 37.113 38.487 0.151 0.000 1.073 200 N HN 0.241 8.729 8.380 0.181 0.000 0.496 201 E N 1.432 121.582 120.200 -0.084 0.000 2.130 201 E HA -0.395 nan 4.350 nan 0.000 0.196 201 E C 0.893 177.412 176.600 -0.134 0.000 0.998 201 E CA 3.278 59.623 56.400 -0.091 0.000 0.806 201 E CB -0.238 29.395 29.700 -0.112 0.000 0.738 201 E HN -0.761 7.430 8.360 -0.086 0.117 0.459 202 F N -0.407 119.282 119.950 -0.435 0.000 2.120 202 F HA -0.399 nan 4.527 nan 0.000 0.300 202 F C 1.549 177.072 175.800 -0.462 0.000 1.095 202 F CA 3.480 61.170 58.000 -0.516 0.000 1.249 202 F CB -0.078 38.469 39.000 -0.754 0.000 0.995 202 F HN -0.071 8.107 8.300 -0.204 0.000 0.480 203 Y N -3.083 117.137 120.300 -0.134 0.000 2.220 203 Y HA -0.375 nan 4.550 nan 0.000 0.291 203 Y C 2.227 178.039 175.900 -0.146 0.000 1.129 203 Y CA 3.645 61.637 58.100 -0.181 0.000 1.161 203 Y CB -0.679 37.730 38.460 -0.085 0.000 0.997 203 Y HN -0.674 7.280 8.280 -0.542 0.000 0.522 204 L N -1.040 120.212 121.223 0.047 0.000 2.017 204 L HA -0.566 nan 4.340 nan 0.000 0.208 204 L C 2.088 178.970 176.870 0.021 0.000 1.073 204 L CA 3.251 58.108 54.840 0.029 0.000 0.745 204 L CB -0.638 41.436 42.059 0.026 0.000 0.894 204 L HN -0.677 7.591 8.230 0.063 0.000 0.432 205 N N -0.822 117.878 118.700 0.000 0.000 2.120 205 N HA -0.273 nan 4.740 nan 0.000 0.188 205 N C 2.533 178.221 175.510 0.296 0.000 1.024 205 N CA 2.867 55.994 53.050 0.128 0.000 0.852 205 N CB -0.527 38.041 38.487 0.134 0.000 1.003 205 N HN 0.026 8.371 8.380 -0.059 0.000 0.424 206 L N 0.289 121.527 121.223 0.026 0.000 2.012 206 L HA -0.277 nan 4.340 nan 0.000 0.210 206 L C 2.307 179.252 176.870 0.126 0.000 1.073 206 L CA 3.296 58.122 54.840 -0.024 0.000 0.748 206 L CB -0.203 41.599 42.059 -0.428 0.000 0.891 206 L HN -0.135 7.968 8.230 -0.212 0.000 0.431 207 L N -2.597 118.654 121.223 0.047 0.000 2.240 207 L HA -0.301 nan 4.340 nan 0.000 0.211 207 L C 1.519 178.421 176.870 0.054 0.000 1.106 207 L CA 2.438 57.301 54.840 0.038 0.000 0.793 207 L CB -0.140 41.924 42.059 0.008 0.000 0.927 207 L HN -0.087 8.149 8.230 0.010 0.000 0.446 208 N N -3.958 114.775 118.700 0.055 0.000 2.282 208 N HA 0.024 nan 4.740 nan 0.000 0.185 208 N C -0.107 175.371 175.510 -0.054 0.000 1.099 208 N CA 0.555 53.610 53.050 0.009 0.000 0.878 208 N CB 1.139 39.630 38.487 0.006 0.000 0.993 208 N HN -0.137 8.287 8.380 0.072 0.000 0.481 209 E N -0.051 120.081 120.200 -0.113 0.000 2.349 209 E HA 0.014 nan 4.350 nan 0.000 0.262 209 E C -0.813 175.480 176.600 -0.511 0.000 1.088 209 E CA -0.391 55.736 56.400 -0.455 0.000 0.899 209 E CB 0.901 29.992 29.700 -1.015 0.000 1.044 209 E HN -0.604 7.784 8.360 0.047 0.000 0.420 210 D N 2.376 122.497 120.400 -0.466 0.000 2.411 210 D HA 0.044 nan 4.640 nan 0.000 0.225 210 D C -1.138 174.994 176.300 -0.280 0.000 1.156 210 D CA -1.073 52.778 54.000 -0.247 0.000 0.874 210 D CB -0.169 40.539 40.800 -0.154 0.000 1.034 210 D HN 0.142 8.248 8.370 -0.441 0.000 0.502 211 W N 2.014 123.388 121.300 0.122 0.000 2.376 211 W HA 0.160 nan 4.660 nan 0.000 0.322 211 W C -0.810 175.868 176.519 0.264 0.000 1.160 211 W CA -1.336 56.118 57.345 0.182 0.000 1.218 211 W CB 1.563 31.118 29.460 0.158 0.000 1.205 211 W HN -0.144 8.157 8.180 0.201 0.000 0.559 212 K N 2.314 122.999 120.400 0.475 0.000 2.463 212 K HA 0.292 nan 4.320 nan 0.000 0.255 212 K C -1.398 175.207 176.600 0.008 0.000 0.942 212 K CA -1.518 54.911 56.287 0.236 0.000 0.814 212 K CB 3.134 35.694 32.500 0.101 0.000 1.122 212 K HN 0.732 9.170 8.250 0.505 0.114 0.425 213 L N 7.401 128.400 121.223 -0.372 0.000 2.485 213 L HA 0.058 nan 4.340 nan 0.000 0.279 213 L C -0.865 175.773 176.870 -0.387 0.000 1.124 213 L CA 0.341 54.691 54.840 -0.818 0.000 0.888 213 L CB -0.045 41.339 42.059 -1.126 0.000 1.217 213 L HN 0.556 8.649 8.230 -0.228 0.000 0.464 214 E N 6.816 126.840 120.200 -0.293 0.000 2.320 214 E HA 0.365 nan 4.350 nan 0.000 0.264 214 E C -1.690 174.823 176.600 -0.145 0.000 0.923 214 E CA -2.063 54.238 56.400 -0.164 0.000 0.796 214 E CB 3.587 33.237 29.700 -0.083 0.000 1.262 214 E HN 0.362 8.529 8.360 -0.321 0.000 0.428 215 K N 0.811 121.149 120.400 -0.104 0.000 2.185 215 K HA 0.278 nan 4.320 nan 0.000 0.269 215 K C -0.641 175.920 176.600 -0.065 0.000 0.987 215 K CA -0.655 55.579 56.287 -0.088 0.000 0.865 215 K CB 1.298 33.750 32.500 -0.079 0.000 1.090 215 K HN 0.278 8.473 8.250 -0.092 0.000 0.450 216 N N 6.754 125.416 118.700 -0.064 0.000 2.476 216 N HA 0.145 nan 4.740 nan 0.000 0.287 216 N C 0.754 176.228 175.510 -0.060 0.000 1.262 216 N CA -0.910 52.109 53.050 -0.051 0.000 0.980 216 N CB 0.789 39.251 38.487 -0.041 0.000 1.163 216 N HN 0.308 8.642 8.380 -0.077 0.000 0.592 217 D N -1.614 118.757 120.400 -0.049 0.000 2.263 217 D HA -0.232 nan 4.640 nan 0.000 0.208 217 D C 0.157 176.422 176.300 -0.059 0.000 0.971 217 D CA 3.081 57.053 54.000 -0.046 0.000 0.867 217 D CB -0.332 40.448 40.800 -0.032 0.000 0.929 217 D HN 0.496 8.843 8.370 -0.038 0.000 0.492 218 A N -2.914 119.855 122.820 -0.086 0.000 2.337 218 A HA 0.009 nan 4.320 nan 0.000 0.227 218 A C -0.286 177.231 177.584 -0.112 0.000 1.259 218 A CA -0.250 51.727 52.037 -0.101 0.000 0.870 218 A CB 0.267 19.186 19.000 -0.136 0.000 0.927 218 A HN -0.408 7.885 8.150 -0.098 -0.202 0.497 219 N N -4.799 113.842 118.700 -0.099 0.000 2.850 219 N HA -0.455 nan 4.740 nan 0.000 0.249 219 N C -1.528 173.915 175.510 -0.113 0.000 1.060 219 N CA 1.490 54.486 53.050 -0.091 0.000 0.825 219 N CB -0.826 37.617 38.487 -0.072 0.000 1.132 219 N HN 0.045 8.276 8.380 -0.088 0.097 0.564 220 N N -0.531 118.071 118.700 -0.164 0.000 2.443 220 N HA 0.179 nan 4.740 nan 0.000 0.295 220 N C -1.402 174.044 175.510 -0.107 0.000 1.076 220 N CA -0.308 52.630 53.050 -0.188 0.000 0.919 220 N CB 1.824 40.032 38.487 -0.465 0.000 1.176 220 N HN -0.564 7.913 8.380 -0.179 -0.204 0.487 221 E N 1.281 121.450 120.200 -0.051 0.000 2.331 221 E HA 0.206 nan 4.350 nan 0.000 0.272 221 E C -1.371 175.238 176.600 0.016 0.000 1.036 221 E CA 0.478 56.834 56.400 -0.074 0.000 0.864 221 E CB 1.011 30.624 29.700 -0.145 0.000 1.035 221 E HN 0.451 8.787 8.360 -0.040 0.000 0.408 222 Q N -0.770 118.979 119.800 -0.086 0.000 2.462 222 Q HA 0.619 nan 4.340 nan 0.000 0.285 222 Q C -1.617 174.265 176.000 -0.197 0.000 1.035 222 Q CA -2.067 53.717 55.803 -0.032 0.000 0.799 222 Q CB 3.796 32.637 28.738 0.172 0.000 1.452 222 Q HN 0.504 8.682 8.270 -0.154 0.000 0.404 223 W N 0.302 121.563 121.300 -0.064 0.000 2.342 223 W HA 0.109 nan 4.660 nan 0.000 0.310 223 W C -0.812 175.822 176.519 0.192 0.000 1.128 223 W CA -0.278 57.035 57.345 -0.054 0.000 1.322 223 W CB 0.461 29.715 29.460 -0.344 0.000 1.251 223 W HN 0.597 8.911 8.180 0.224 0.000 0.439 224 D N 5.255 125.907 120.400 0.420 0.000 2.181 224 D HA 0.746 nan 4.640 nan 0.000 0.248 224 D C -0.919 175.592 176.300 0.352 0.000 1.020 224 D CA -0.937 53.298 54.000 0.392 0.000 0.891 224 D CB 3.032 43.931 40.800 0.165 0.000 1.187 224 D HN 0.471 8.999 8.370 0.264 0.000 0.443 225 S N 0.464 116.251 115.700 0.145 0.000 2.532 225 S HA 0.598 nan 4.470 nan 0.000 0.301 225 S C 1.199 175.666 174.600 -0.221 0.000 1.083 225 S CA -1.782 56.262 58.200 -0.259 0.000 1.025 225 S CB 2.600 65.328 63.200 -0.788 0.000 1.056 225 S HN 0.437 8.891 8.310 0.240 0.000 0.494 226 K N 4.854 125.112 120.400 -0.237 0.000 2.160 226 K HA -0.289 nan 4.320 nan 0.000 0.206 226 K C 1.226 177.667 176.600 -0.266 0.000 1.047 226 K CA 2.833 59.000 56.287 -0.201 0.000 0.930 226 K CB -0.454 31.941 32.500 -0.175 0.000 0.720 226 K HN 0.865 8.969 8.250 -0.243 0.000 0.450 227 S N -2.668 112.775 115.700 -0.428 0.000 2.547 227 S HA -0.111 nan 4.470 nan 0.000 0.235 227 S C 0.713 174.951 174.600 -0.604 0.000 0.980 227 S CA 0.853 58.691 58.200 -0.602 0.000 0.941 227 S CB 0.088 62.655 63.200 -1.056 0.000 0.763 227 S HN -0.337 7.674 8.310 -0.469 0.018 0.532 228 G N -0.437 108.138 108.800 -0.374 0.000 2.131 228 G HA2 -0.379 nan 3.960 nan 0.000 0.223 228 G HA3 -0.379 nan 3.960 nan 0.000 0.223 228 G C -1.118 173.809 174.900 0.046 0.000 0.990 228 G CA 0.049 45.062 45.100 -0.146 0.000 0.671 228 G HN -0.147 7.776 8.290 -0.308 0.181 0.521 229 Y N -1.573 118.765 120.300 0.064 0.000 2.453 229 Y HA 0.371 nan 4.550 nan 0.000 0.326 229 Y C -1.483 174.625 175.900 0.346 0.000 1.186 229 Y CA -3.293 54.915 58.100 0.179 0.000 1.200 229 Y CB 1.454 40.061 38.460 0.245 0.000 1.247 229 Y HN -0.821 7.332 8.280 -0.212 0.000 0.482 230 M N -2.175 117.713 119.600 0.480 0.000 2.501 230 M HA 0.786 nan 4.480 nan 0.000 0.293 230 M C -1.504 174.849 176.300 0.088 0.000 1.192 230 M CA -1.083 54.427 55.300 0.351 0.000 0.886 230 M CB 3.881 36.597 32.600 0.194 0.000 1.710 230 M HN 0.522 9.036 8.290 0.374 0.000 0.457 231 M N 0.546 120.083 119.600 -0.105 0.000 2.383 231 M HA 0.434 nan 4.480 nan 0.000 0.325 231 M C -1.266 175.000 176.300 -0.056 0.000 1.092 231 M CA -2.273 52.877 55.300 -0.251 0.000 0.961 231 M CB 3.238 35.429 32.600 -0.682 0.000 1.672 231 M HN 0.927 9.114 8.290 0.022 0.117 0.438 232 L N 2.547 123.706 121.223 -0.106 0.000 2.473 232 L HA 0.069 nan 4.340 nan 0.000 0.268 232 L C -0.865 176.043 176.870 0.063 0.000 1.215 232 L CA -0.838 53.906 54.840 -0.161 0.000 0.823 232 L CB -1.181 40.703 42.059 -0.291 0.000 1.099 232 L HN -0.126 8.287 8.230 -0.118 -0.254 0.483 233 P HA -0.262 nan 4.420 nan 0.000 0.215 233 P C 1.177 178.579 177.300 0.170 0.000 1.157 233 P CA 3.066 66.321 63.100 0.259 0.000 0.874 233 P CB 0.052 31.872 31.700 0.200 0.000 0.790 234 T N -6.457 108.156 114.554 0.097 0.000 2.881 234 T HA -0.295 nan 4.350 nan 0.000 0.270 234 T C 1.607 176.374 174.700 0.113 0.000 1.068 234 T CA 3.501 65.676 62.100 0.124 0.000 1.131 234 T CB -0.873 68.077 68.868 0.137 0.000 0.871 234 T HN -0.027 8.240 8.240 0.046 0.000 0.479 235 D N 1.500 121.957 120.400 0.095 0.000 2.123 235 D HA -0.127 nan 4.640 nan 0.000 0.200 235 D C 1.847 178.119 176.300 -0.047 0.000 0.976 235 D CA 2.835 56.902 54.000 0.112 0.000 0.831 235 D CB -0.128 40.760 40.800 0.147 0.000 0.974 235 D HN -0.442 7.827 8.370 0.066 0.140 0.469 236 Y N 1.709 121.845 120.300 -0.272 0.000 2.373 236 Y HA -0.325 nan 4.550 nan 0.000 0.293 236 Y C 1.592 177.326 175.900 -0.277 0.000 1.129 236 Y CA 2.791 60.605 58.100 -0.477 0.000 1.226 236 Y CB 0.376 38.309 38.460 -0.879 0.000 1.000 236 Y HN -0.250 8.056 8.280 0.042 0.000 0.549 237 S N 0.538 116.229 115.700 -0.014 0.000 2.413 237 S HA -0.434 nan 4.470 nan 0.000 0.237 237 S C 1.647 176.255 174.600 0.013 0.000 1.044 237 S CA 3.983 62.209 58.200 0.044 0.000 1.024 237 S CB -0.846 62.447 63.200 0.155 0.000 0.829 237 S HN -0.030 8.317 8.310 0.078 0.011 0.475 238 L N -2.563 118.613 121.223 -0.077 0.000 2.191 238 L HA -0.244 nan 4.340 nan 0.000 0.212 238 L C 0.763 177.590 176.870 -0.073 0.000 1.103 238 L CA 2.415 57.215 54.840 -0.067 0.000 0.769 238 L CB -0.136 41.854 42.059 -0.116 0.000 0.908 238 L HN -0.721 7.302 8.230 -0.107 0.143 0.438 239 I N -9.694 110.717 120.570 -0.265 0.000 3.956 239 I HA 0.046 nan 4.170 nan 0.000 0.333 239 I C 0.761 176.739 176.117 -0.233 0.000 1.302 239 I CA 0.384 61.522 61.300 -0.269 0.000 1.122 239 I CB 0.385 38.136 38.000 -0.416 0.000 1.013 239 I HN -0.402 7.536 8.210 -0.420 0.020 0.405 240 Q N 0.451 120.131 119.800 -0.200 0.000 2.212 240 Q HA -0.124 nan 4.340 nan 0.000 0.199 240 Q C 0.490 176.482 176.000 -0.014 0.000 0.950 240 Q CA 1.393 57.141 55.803 -0.091 0.000 0.863 240 Q CB 0.741 29.460 28.738 -0.031 0.000 0.944 240 Q HN -0.463 7.512 8.270 -0.215 0.166 0.465 241 D N 0.255 120.675 120.400 0.034 0.000 2.308 241 D HA 0.270 nan 4.640 nan 0.000 0.251 241 D C -0.740 175.553 176.300 -0.011 0.000 1.127 241 D CA -2.552 51.459 54.000 0.017 0.000 0.876 241 D CB 2.204 43.029 40.800 0.040 0.000 1.176 241 D HN -0.631 7.778 8.370 0.066 0.000 0.446 242 P HA -0.164 nan 4.420 nan 0.000 0.217 242 P C 1.340 178.612 177.300 -0.046 0.000 1.150 242 P CA 2.168 65.245 63.100 -0.039 0.000 0.832 242 P CB 0.463 32.139 31.700 -0.039 0.000 0.787 243 K N -1.275 119.069 120.400 -0.094 0.000 2.025 243 K HA -0.243 nan 4.320 nan 0.000 0.207 243 K C 3.175 179.780 176.600 0.008 0.000 1.049 243 K CA 3.012 59.243 56.287 -0.094 0.000 0.933 243 K CB -0.289 32.095 32.500 -0.193 0.000 0.714 243 K HN -0.638 7.653 8.250 -0.138 -0.124 0.438 244 Y N -1.025 119.255 120.300 -0.032 0.000 2.181 244 Y HA -0.287 nan 4.550 nan 0.000 0.288 244 Y C 2.144 178.006 175.900 -0.064 0.000 1.146 244 Y CA 1.091 59.170 58.100 -0.036 0.000 1.164 244 Y CB -0.613 37.840 38.460 -0.011 0.000 0.982 244 Y HN -0.588 7.911 8.280 -0.089 -0.273 0.515 245 L N -0.788 120.491 121.223 0.094 0.000 2.012 245 L HA -0.444 nan 4.340 nan 0.000 0.210 245 L C 1.571 178.419 176.870 -0.038 0.000 1.073 245 L CA 3.324 58.164 54.840 -0.001 0.000 0.748 245 L CB -0.473 41.568 42.059 -0.030 0.000 0.891 245 L HN -0.298 7.994 8.230 0.102 0.000 0.431 246 S N -0.420 115.255 115.700 -0.041 0.000 2.402 246 S HA -0.302 nan 4.470 nan 0.000 0.229 246 S C 2.215 176.733 174.600 -0.136 0.000 1.021 246 S CA 3.838 61.992 58.200 -0.076 0.000 0.974 246 S CB -0.786 62.375 63.200 -0.065 0.000 0.800 246 S HN -0.507 7.788 8.310 -0.026 0.000 0.484 247 I N 1.519 121.999 120.570 -0.149 0.000 2.353 247 I HA -0.356 nan 4.170 nan 0.000 0.248 247 I C 1.243 177.084 176.117 -0.459 0.000 1.119 247 I CA 3.558 64.655 61.300 -0.337 0.000 1.417 247 I CB -0.292 37.557 38.000 -0.252 0.000 1.078 247 I HN -0.889 7.198 8.210 -0.068 0.082 0.421 248 V N 1.030 120.812 119.914 -0.222 0.000 2.282 248 V HA -0.596 nan 4.120 nan 0.000 0.249 248 V C 1.991 177.979 176.094 -0.177 0.000 1.057 248 V CA 5.058 67.272 62.300 -0.144 0.000 1.032 248 V CB -1.201 30.633 31.823 0.018 0.000 0.645 248 V HN 0.335 8.461 8.190 -0.107 0.000 0.447 249 K N -2.222 118.094 120.400 -0.140 0.000 2.147 249 K HA -0.380 nan 4.320 nan 0.000 0.205 249 K C 2.167 178.689 176.600 -0.131 0.000 1.049 249 K CA 3.600 59.823 56.287 -0.106 0.000 0.936 249 K CB -0.396 32.056 32.500 -0.080 0.000 0.722 249 K HN 0.057 8.233 8.250 -0.122 0.000 0.446 250 E N -0.200 119.868 120.200 -0.221 0.000 2.106 250 E HA -0.280 nan 4.350 nan 0.000 0.192 250 E C 2.443 178.981 176.600 -0.103 0.000 0.984 250 E CA 2.921 59.203 56.400 -0.196 0.000 0.806 250 E CB 0.049 29.569 29.700 -0.300 0.000 0.750 250 E HN -0.582 7.531 8.360 -0.272 0.083 0.458 251 Y N -2.735 117.407 120.300 -0.264 0.000 2.395 251 Y HA -0.159 nan 4.550 nan 0.000 0.293 251 Y C 2.393 178.151 175.900 -0.237 0.000 1.123 251 Y CA 0.250 58.141 58.100 -0.348 0.000 1.227 251 Y CB -0.522 37.370 38.460 -0.947 0.000 1.012 251 Y HN -0.408 7.559 8.280 -0.522 0.000 0.552 252 A N -0.170 122.628 122.820 -0.036 0.000 1.933 252 A HA -0.212 nan 4.320 nan 0.000 0.218 252 A C 1.100 178.708 177.584 0.041 0.000 1.175 252 A CA 2.515 54.586 52.037 0.056 0.000 0.628 252 A CB -0.399 18.630 19.000 0.049 0.000 0.814 252 A HN -0.233 7.835 8.150 -0.137 0.000 0.444 253 N N -4.135 114.577 118.700 0.020 0.000 2.336 253 N HA -0.010 nan 4.740 nan 0.000 0.189 253 N C -1.205 174.327 175.510 0.037 0.000 1.113 253 N CA 0.571 53.633 53.050 0.021 0.000 0.858 253 N CB 0.916 39.404 38.487 0.002 0.000 0.970 253 N HN -0.591 7.786 8.380 -0.004 0.000 0.471 254 D N -0.104 120.339 120.400 0.072 0.000 2.445 254 D HA 0.175 nan 4.640 nan 0.000 0.236 254 D C -0.736 175.637 176.300 0.122 0.000 1.315 254 D CA 0.041 54.091 54.000 0.084 0.000 0.924 254 D CB 0.769 41.627 40.800 0.096 0.000 1.447 254 D HN -0.905 7.350 8.370 0.091 0.169 0.532 255 Q N 3.953 123.794 119.800 0.067 0.000 2.170 255 Q HA -0.357 nan 4.340 nan 0.000 0.203 255 Q C 0.889 176.858 176.000 -0.052 0.000 0.976 255 Q CA 3.312 59.149 55.803 0.057 0.000 0.858 255 Q CB 0.235 28.916 28.738 -0.095 0.000 0.907 255 Q HN 0.518 8.808 8.270 0.033 0.000 0.433 256 D N -1.094 119.261 120.400 -0.075 0.000 2.097 256 D HA -0.291 nan 4.640 nan 0.000 0.197 256 D C 2.015 178.349 176.300 0.057 0.000 0.984 256 D CA 3.251 57.209 54.000 -0.069 0.000 0.826 256 D CB -0.451 40.319 40.800 -0.050 0.000 0.973 256 D HN -0.303 8.076 8.370 -0.039 -0.033 0.460 257 K N 0.590 121.057 120.400 0.112 0.000 2.026 257 K HA -0.235 nan 4.320 nan 0.000 0.208 257 K C 1.853 178.552 176.600 0.165 0.000 1.048 257 K CA 2.077 58.467 56.287 0.172 0.000 0.929 257 K CB -0.359 32.285 32.500 0.241 0.000 0.713 257 K HN -0.493 8.141 8.250 0.105 -0.322 0.439 258 F N 1.152 121.079 119.950 -0.038 0.000 2.065 258 F HA -0.417 nan 4.527 nan 0.000 0.298 258 F C 1.723 177.574 175.800 0.084 0.000 1.112 258 F CA 2.919 60.696 58.000 -0.373 0.000 1.212 258 F CB -0.275 38.592 39.000 -0.222 0.000 0.975 258 F HN -0.463 8.015 8.300 0.297 0.000 0.476 259 F N -1.693 118.026 119.950 -0.386 0.000 2.120 259 F HA -0.484 nan 4.527 nan 0.000 0.300 259 F C 2.409 178.098 175.800 -0.184 0.000 1.095 259 F CA 2.539 60.335 58.000 -0.341 0.000 1.249 259 F CB -0.865 38.059 39.000 -0.127 0.000 0.995 259 F HN 0.206 8.707 8.300 0.335 0.000 0.480 260 K N -0.571 119.889 120.400 0.101 0.000 2.057 260 K HA -0.399 nan 4.320 nan 0.000 0.207 260 K C 2.241 178.858 176.600 0.028 0.000 1.049 260 K CA 3.607 59.930 56.287 0.060 0.000 0.931 260 K CB -0.159 32.386 32.500 0.075 0.000 0.714 260 K HN -0.430 7.904 8.250 0.140 0.000 0.440 261 D N -0.813 119.598 120.400 0.019 0.000 2.194 261 D HA -0.147 nan 4.640 nan 0.000 0.204 261 D C 2.207 178.505 176.300 -0.003 0.000 0.964 261 D CA 2.957 56.979 54.000 0.038 0.000 0.846 261 D CB -0.289 40.593 40.800 0.137 0.000 0.962 261 D HN -0.223 8.155 8.370 0.014 0.000 0.490 262 F N 1.345 121.153 119.950 -0.236 0.000 2.102 262 F HA -0.371 nan 4.527 nan 0.000 0.298 262 F C 1.303 177.031 175.800 -0.120 0.000 1.105 262 F CA 3.490 61.358 58.000 -0.221 0.000 1.239 262 F CB 0.475 39.186 39.000 -0.482 0.000 0.991 262 F HN 0.145 8.361 8.300 -0.139 0.000 0.474 263 S N -0.844 114.839 115.700 -0.027 0.000 2.365 263 S HA -0.471 nan 4.470 nan 0.000 0.225 263 S C 2.107 176.672 174.600 -0.058 0.000 1.039 263 S CA 4.222 62.403 58.200 -0.031 0.000 1.033 263 S CB -0.224 62.975 63.200 -0.002 0.000 0.887 263 S HN -0.273 8.051 8.310 0.024 0.000 0.447 264 K N 0.549 120.918 120.400 -0.051 0.000 2.057 264 K HA -0.284 nan 4.320 nan 0.000 0.206 264 K C 2.152 178.714 176.600 -0.063 0.000 1.050 264 K CA 3.109 59.369 56.287 -0.045 0.000 0.935 264 K CB 0.024 32.513 32.500 -0.019 0.000 0.715 264 K HN -0.802 7.428 8.250 -0.034 0.000 0.439 265 A N -0.761 122.004 122.820 -0.093 0.000 1.968 265 A HA -0.111 nan 4.320 nan 0.000 0.217 265 A C 1.966 179.491 177.584 -0.098 0.000 1.169 265 A CA 2.794 54.779 52.037 -0.087 0.000 0.638 265 A CB -0.676 18.273 19.000 -0.084 0.000 0.812 265 A HN -0.285 7.804 8.150 -0.103 0.000 0.446 266 F N -0.242 119.445 119.950 -0.437 0.000 2.163 266 F HA -0.281 nan 4.527 nan 0.000 0.297 266 F C 1.234 176.937 175.800 -0.161 0.000 1.094 266 F CA 2.381 60.136 58.000 -0.408 0.000 1.290 266 F CB 0.549 39.112 39.000 -0.728 0.000 1.017 266 F HN 0.379 8.506 8.300 -0.289 0.000 0.483 267 E N -0.112 120.036 120.200 -0.086 0.000 2.077 267 E HA -0.486 nan 4.350 nan 0.000 0.193 267 E C 1.968 178.489 176.600 -0.132 0.000 0.989 267 E CA 3.387 59.719 56.400 -0.113 0.000 0.800 267 E CB -0.189 29.473 29.700 -0.064 0.000 0.746 267 E HN -0.274 8.068 8.360 -0.030 0.000 0.452 268 K N -0.646 119.694 120.400 -0.101 0.000 2.026 268 K HA -0.310 nan 4.320 nan 0.000 0.208 268 K C 2.335 178.871 176.600 -0.106 0.000 1.048 268 K CA 3.006 59.240 56.287 -0.089 0.000 0.929 268 K CB -0.017 32.453 32.500 -0.050 0.000 0.713 268 K HN -0.596 7.604 8.250 -0.084 0.000 0.439 269 L N -0.677 120.502 121.223 -0.074 0.000 1.990 269 L HA -0.343 nan 4.340 nan 0.000 0.213 269 L C 2.340 179.150 176.870 -0.099 0.000 1.072 269 L CA 3.078 57.905 54.840 -0.021 0.000 0.755 269 L CB -0.106 41.989 42.059 0.060 0.000 0.889 269 L HN -0.330 7.862 8.230 -0.062 0.000 0.432 270 L N -4.144 116.963 121.223 -0.193 0.000 2.201 270 L HA -0.340 nan 4.340 nan 0.000 0.212 270 L C 1.733 178.541 176.870 -0.103 0.000 1.105 270 L CA 2.516 57.263 54.840 -0.155 0.000 0.775 270 L CB -0.228 41.706 42.059 -0.208 0.000 0.913 270 L HN -0.356 7.707 8.230 -0.279 0.000 0.440 271 E N -3.077 117.050 120.200 -0.121 0.000 2.452 271 E HA 0.013 nan 4.350 nan 0.000 0.197 271 E C -0.135 176.338 176.600 -0.210 0.000 1.022 271 E CA 0.056 56.414 56.400 -0.071 0.000 0.890 271 E CB 0.803 30.509 29.700 0.010 0.000 0.918 271 E HN -0.558 7.588 8.360 -0.139 0.131 0.496 272 D N 0.865 121.028 120.400 -0.395 0.000 2.586 272 D HA -0.240 nan 4.640 nan 0.000 0.234 272 D C 0.392 176.042 176.300 -1.083 0.000 1.132 272 D CA 2.425 55.894 54.000 -0.886 0.000 0.860 272 D CB -0.052 40.035 40.800 -1.189 0.000 1.159 272 D HN -0.483 7.703 8.370 -0.308 0.000 0.490 273 G N 1.461 109.729 108.800 -0.887 0.000 2.199 273 G HA2 -0.359 nan 3.960 nan 0.000 0.254 273 G HA3 -0.359 nan 3.960 nan 0.000 0.254 273 G C -0.886 173.928 174.900 -0.143 0.000 0.982 273 G CA 0.487 45.416 45.100 -0.285 0.000 0.632 273 G HN 0.276 8.106 8.290 -0.766 0.000 0.529 274 I N 0.954 121.367 120.570 -0.262 0.000 2.354 274 I HA 0.181 nan 4.170 nan 0.000 0.292 274 I C -0.885 174.940 176.117 -0.488 0.000 0.989 274 I CA -1.118 59.950 61.300 -0.386 0.000 1.188 274 I CB 0.598 38.328 38.000 -0.450 0.000 1.342 274 I HN -0.484 7.483 8.210 -0.295 0.066 0.457 275 T N 8.838 123.121 114.554 -0.450 0.000 2.771 275 T HA 0.290 nan 4.350 nan 0.000 0.291 275 T C -1.207 173.206 174.700 -0.479 0.000 0.954 275 T CA -0.048 61.849 62.100 -0.338 0.000 1.045 275 T CB 0.482 69.231 68.868 -0.197 0.000 0.917 275 T HN 0.805 8.805 8.240 -0.401 0.000 0.484 276 F N 6.973 126.877 119.950 -0.075 0.000 2.385 276 F HA 0.343 nan 4.527 nan 0.000 0.360 276 F C -1.928 173.834 175.800 -0.064 0.000 1.122 276 F CA -3.438 54.514 58.000 -0.080 0.000 1.090 276 F CB 0.341 39.271 39.000 -0.116 0.000 1.150 276 F HN 0.219 8.533 8.300 0.023 0.000 0.472 277 P HA 0.067 nan 4.420 nan 0.000 0.268 277 P C 0.563 177.887 177.300 0.041 0.000 1.205 277 P CA -0.696 62.427 63.100 0.040 0.000 0.771 277 P CB 0.824 32.541 31.700 0.028 0.000 0.858 278 K N 2.566 122.977 120.400 0.019 0.000 2.515 278 K HA -0.161 nan 4.320 nan 0.000 0.196 278 K C -0.192 176.406 176.600 -0.004 0.000 1.038 278 K CA 1.963 58.252 56.287 0.003 0.000 0.967 278 K CB -0.169 32.328 32.500 -0.006 0.000 0.780 278 K HN 0.418 8.676 8.250 0.013 0.000 0.483 279 D N -2.911 117.492 120.400 0.005 0.000 2.336 279 D HA -0.081 nan 4.640 nan 0.000 0.229 279 D C -0.672 175.631 176.300 0.005 0.000 1.061 279 D CA -0.338 53.664 54.000 0.004 0.000 0.875 279 D CB -0.408 40.399 40.800 0.011 0.000 0.904 279 D HN -0.361 7.982 8.370 0.011 0.034 0.525 280 A N 1.690 124.514 122.820 0.005 0.000 2.371 280 A HA 0.095 nan 4.320 nan 0.000 0.257 280 A C -1.739 175.803 177.584 -0.070 0.000 1.089 280 A CA -1.506 50.531 52.037 -0.001 0.000 0.794 280 A CB -0.367 18.665 19.000 0.053 0.000 1.029 280 A HN -0.313 7.667 8.150 0.009 0.176 0.488 281 P HA 0.001 nan 4.420 nan 0.000 0.269 281 P C -0.578 176.521 177.300 -0.335 0.000 1.215 281 P CA -0.375 62.623 63.100 -0.171 0.000 0.780 281 P CB 0.699 32.328 31.700 -0.119 0.000 0.898 282 S N 1.316 116.835 115.700 -0.301 0.000 2.566 282 S HA -0.022 nan 4.470 nan 0.000 0.280 282 S C -0.742 173.520 174.600 -0.563 0.000 1.343 282 S CA -0.334 57.654 58.200 -0.353 0.000 1.036 282 S CB -0.323 62.740 63.200 -0.229 0.000 0.866 282 S HN 0.074 8.266 8.310 -0.198 0.000 0.526 283 P HA -0.023 nan 4.420 nan 0.000 0.265 283 P C -1.141 175.899 177.300 -0.434 0.000 1.187 283 P CA 0.423 63.201 63.100 -0.536 0.000 0.766 283 P CB 0.323 31.803 31.700 -0.366 0.000 0.820 284 F N 3.338 123.147 119.950 -0.235 0.000 2.394 284 F HA 0.159 nan 4.527 nan 0.000 0.340 284 F C -0.334 175.174 175.800 -0.487 0.000 1.105 284 F CA -1.120 56.666 58.000 -0.358 0.000 1.124 284 F CB 1.470 40.235 39.000 -0.392 0.000 1.145 284 F HN 0.592 8.607 8.300 -0.475 0.000 0.505 285 I N 3.188 123.599 120.570 -0.265 0.000 2.371 285 I HA 0.166 nan 4.170 nan 0.000 0.282 285 I C -1.310 174.663 176.117 -0.240 0.000 1.031 285 I CA -1.267 59.901 61.300 -0.219 0.000 1.180 285 I CB -0.297 37.633 38.000 -0.118 0.000 1.336 285 I HN 0.542 8.633 8.210 -0.200 0.000 0.467 286 F N 5.681 125.651 119.950 0.032 0.000 2.399 286 F HA 0.102 nan 4.527 nan 0.000 0.342 286 F C -0.065 175.567 175.800 -0.280 0.000 1.106 286 F CA -1.304 56.582 58.000 -0.191 0.000 1.196 286 F CB 0.456 39.050 39.000 -0.676 0.000 1.163 286 F HN 0.349 8.543 8.300 -0.176 0.000 0.547 287 K N 4.376 124.760 120.400 -0.026 0.000 2.350 287 K HA 0.054 nan 4.320 nan 0.000 0.279 287 K C 0.056 176.583 176.600 -0.121 0.000 1.027 287 K CA 0.592 56.855 56.287 -0.039 0.000 0.969 287 K CB 0.224 32.739 32.500 0.026 0.000 0.954 287 K HN 0.403 8.713 8.250 0.099 0.000 0.474 288 T N -1.397 113.178 114.554 0.035 0.000 2.813 288 T HA 0.138 nan 4.350 nan 0.000 0.297 288 T C 1.391 176.191 174.700 0.166 0.000 1.036 288 T CA -0.876 61.337 62.100 0.188 0.000 1.044 288 T CB 1.395 70.364 68.868 0.169 0.000 0.993 288 T HN 0.037 8.620 8.240 0.048 -0.314 0.535 289 L N 1.013 122.354 121.223 0.196 0.000 2.013 289 L HA -0.437 nan 4.340 nan 0.000 0.212 289 L C 1.988 178.911 176.870 0.087 0.000 1.073 289 L CA 3.864 58.778 54.840 0.123 0.000 0.753 289 L CB -0.526 41.595 42.059 0.103 0.000 0.890 289 L HN -0.071 8.545 8.230 0.260 -0.230 0.432 290 E N -0.417 119.834 120.200 0.086 0.000 2.065 290 E HA -0.423 nan 4.350 nan 0.000 0.201 290 E C 2.850 179.485 176.600 0.060 0.000 1.016 290 E CA 3.124 59.565 56.400 0.068 0.000 0.818 290 E CB -0.412 29.330 29.700 0.070 0.000 0.749 290 E HN 0.151 8.569 8.360 0.096 0.000 0.453 291 E N -3.090 117.147 120.200 0.061 0.000 2.338 291 E HA -0.202 nan 4.350 nan 0.000 0.197 291 E C 1.646 178.274 176.600 0.047 0.000 1.007 291 E CA 1.781 58.211 56.400 0.050 0.000 0.849 291 E CB -0.282 29.447 29.700 0.047 0.000 0.774 291 E HN -0.517 7.886 8.360 0.071 0.000 0.506 292 Q N -2.883 116.948 119.800 0.052 0.000 2.360 292 Q HA 0.001 nan 4.340 nan 0.000 0.202 292 Q C 0.741 176.767 176.000 0.042 0.000 0.915 292 Q CA -0.325 55.505 55.803 0.046 0.000 0.943 292 Q CB 0.640 29.408 28.738 0.049 0.000 1.064 292 Q HN -0.546 7.625 8.270 0.061 0.136 0.511 293 G N -0.861 107.964 108.800 0.043 0.000 2.249 293 G HA2 -0.401 nan 3.960 nan 0.000 0.273 293 G HA3 -0.401 nan 3.960 nan 0.000 0.273 293 G C -0.832 174.091 174.900 0.037 0.000 1.036 293 G CA 0.716 45.839 45.100 0.038 0.000 0.824 293 G HN -0.362 7.770 8.290 0.047 0.186 0.504 294 L N 0.000 121.249 121.223 0.044 0.000 2.949 294 L HA 0.000 nan 4.340 nan 0.000 0.249 294 L CA 0.000 54.865 54.840 0.042 0.000 0.813 294 L CB 0.000 42.088 42.059 0.048 0.000 0.961 294 L HN 0.000 8.244 8.230 0.050 0.017 0.502