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 2efc_1_C DATA FIRST_RESID 17 DATA SEQUENCE MRKPSAGDFV KSIKSFIVSF SNNAPDPEKD CAMVQEFFSK MEAAFRAHPL DATA SEQUENCE WSGCSEEELD SAGDGLEKYV MTKLFTRVFA SNTEEVIADE KLFQKMSLVQ DATA SEQUENCE QFISPENLDI QPTFQNESSW LLAQKELQKI NMYKAPRDKL VCILNCCKVI DATA SEQUENCE NNLLLNASIA SNENAPGADE FLPVLIYVTI KANPPQLHSN LLYIQRYRRE DATA SEQUENCE SKLVGEAAYF FTNILSAESF ISNIDAKSIS LDEAEFEKNM ESARAR 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.326 176.300 0.044 0.000 1.140 17 M CA 0.000 55.350 55.300 0.083 0.000 0.988 17 M CB 0.000 32.636 32.600 0.060 0.000 1.302 18 R N 0.279 120.791 120.500 0.020 0.000 2.297 18 R HA 0.168 4.509 4.340 0.003 0.000 0.197 18 R C 0.117 176.421 176.300 0.008 0.000 0.943 18 R CA 0.047 56.157 56.100 0.015 0.000 1.038 18 R CB 0.047 30.354 30.300 0.012 0.000 0.957 18 R HN -0.015 nan 8.270 nan 0.000 0.484 19 K N 1.860 122.258 120.400 -0.002 0.000 2.489 19 K HA -0.018 4.304 4.320 0.003 0.000 0.278 19 K C -1.428 175.165 176.600 -0.013 0.000 1.000 19 K CA -1.051 55.224 56.287 -0.020 0.000 1.012 19 K CB 0.598 33.069 32.500 -0.049 0.000 0.903 19 K HN -0.137 nan 8.250 nan 0.000 0.485 20 P HA -0.196 nan 4.420 nan 0.000 0.218 20 P C 0.626 177.917 177.300 -0.016 0.000 1.148 20 P CA 1.263 64.358 63.100 -0.008 0.000 0.822 20 P CB 0.132 31.827 31.700 -0.009 0.000 0.784 21 S N 0.629 116.307 115.700 -0.038 0.000 2.382 21 S HA -0.070 4.402 4.470 0.003 0.000 0.228 21 S C 2.205 176.752 174.600 -0.087 0.000 1.027 21 S CA 1.139 59.303 58.200 -0.060 0.000 0.991 21 S CB -1.402 61.747 63.200 -0.085 0.000 0.823 21 S HN 0.174 nan 8.310 nan 0.000 0.469 22 A N 1.487 124.265 122.820 -0.070 0.000 2.206 22 A HA 0.458 4.780 4.320 0.003 0.000 0.211 22 A C 2.197 179.805 177.584 0.039 0.000 1.158 22 A CA 0.771 52.776 52.037 -0.053 0.000 0.761 22 A CB -1.454 17.576 19.000 0.049 0.000 0.801 22 A HN 0.617 nan 8.150 nan 0.000 0.473 23 G N 0.308 109.129 108.800 0.034 0.000 2.545 23 G HA2 -0.335 3.627 3.960 0.003 0.000 0.222 23 G HA3 -0.335 3.627 3.960 0.003 0.000 0.222 23 G C 1.131 176.095 174.900 0.107 0.000 1.126 23 G CA 1.335 46.475 45.100 0.066 0.000 0.754 23 G HN 0.526 nan 8.290 nan 0.000 0.583 24 D N -0.683 119.786 120.400 0.115 0.000 2.289 24 D HA 0.060 4.701 4.640 0.003 0.000 0.207 24 D C 2.053 178.543 176.300 0.317 0.000 0.966 24 D CA 0.003 54.107 54.000 0.174 0.000 0.868 24 D CB -0.109 40.779 40.800 0.146 0.000 0.943 24 D HN 0.459 nan 8.370 nan 0.000 0.514 25 F N 0.715 120.706 119.950 0.068 0.000 2.259 25 F HA -0.159 4.369 4.527 0.003 0.000 0.298 25 F C 2.390 178.234 175.800 0.074 0.000 1.088 25 F CA 0.164 58.198 58.000 0.057 0.000 1.358 25 F CB 0.275 39.318 39.000 0.072 0.000 1.040 25 F HN -0.178 nan 8.300 nan 0.000 0.505 26 V N 0.226 120.298 119.914 0.264 0.000 2.343 26 V HA -0.309 3.813 4.120 0.003 0.000 0.247 26 V C 2.030 178.218 176.094 0.156 0.000 1.051 26 V CA 1.818 64.213 62.300 0.157 0.000 1.036 26 V CB -0.540 31.348 31.823 0.110 0.000 0.654 26 V HN 0.255 nan 8.190 nan 0.000 0.451 27 K N -0.208 120.287 120.400 0.159 0.000 2.148 27 K HA -0.117 4.205 4.320 0.003 0.000 0.204 27 K C 2.516 179.210 176.600 0.157 0.000 1.050 27 K CA 1.406 57.778 56.287 0.142 0.000 0.942 27 K CB -0.295 32.279 32.500 0.124 0.000 0.724 27 K HN 0.383 nan 8.250 nan 0.000 0.446 28 S N 1.059 116.864 115.700 0.175 0.000 2.356 28 S HA -0.101 4.371 4.470 0.003 0.000 0.223 28 S C 1.910 176.666 174.600 0.260 0.000 1.032 28 S CA 0.996 59.307 58.200 0.184 0.000 1.005 28 S CB -0.153 63.119 63.200 0.121 0.000 0.867 28 S HN 0.178 nan 8.310 nan 0.000 0.449 29 I N 1.051 121.784 120.570 0.272 0.000 2.179 29 I HA -0.164 4.008 4.170 0.003 0.000 0.242 29 I C 2.568 178.845 176.117 0.267 0.000 1.088 29 I CA 1.320 62.842 61.300 0.370 0.000 1.357 29 I CB -0.267 37.932 38.000 0.331 0.000 1.051 29 I HN 0.238 nan 8.210 nan 0.000 0.409 30 K N 0.392 120.926 120.400 0.223 0.000 2.211 30 K HA -0.113 4.208 4.320 0.003 0.000 0.203 30 K C 2.217 178.893 176.600 0.126 0.000 1.050 30 K CA 1.651 58.049 56.287 0.185 0.000 0.945 30 K CB -0.131 32.469 32.500 0.168 0.000 0.732 30 K HN 0.384 nan 8.250 nan 0.000 0.451 31 S N 0.056 115.834 115.700 0.129 0.000 2.470 31 S HA -0.064 4.408 4.470 0.003 0.000 0.225 31 S C 1.763 176.407 174.600 0.075 0.000 1.006 31 S CA -0.011 58.244 58.200 0.091 0.000 0.934 31 S CB -0.272 62.986 63.200 0.097 0.000 0.778 31 S HN 0.317 nan 8.310 nan 0.000 0.517 32 F N 2.354 122.255 119.950 -0.082 0.000 2.163 32 F HA 0.222 4.750 4.527 0.003 0.000 0.297 32 F C 1.785 177.478 175.800 -0.178 0.000 1.094 32 F CA 1.028 58.889 58.000 -0.233 0.000 1.290 32 F CB -0.276 38.298 39.000 -0.709 0.000 1.017 32 F HN 0.148 nan 8.300 nan 0.000 0.483 33 I N -0.663 119.851 120.570 -0.093 0.000 2.226 33 I HA -0.269 3.903 4.170 0.003 0.000 0.245 33 I C 2.477 178.541 176.117 -0.089 0.000 1.100 33 I CA 1.290 62.523 61.300 -0.112 0.000 1.374 33 I CB -0.668 37.349 38.000 0.028 0.000 1.057 33 I HN 0.098 nan 8.210 nan 0.000 0.413 34 V N -0.125 119.762 119.914 -0.045 0.000 2.453 34 V HA -0.216 3.906 4.120 0.003 0.000 0.247 34 V C 2.454 178.506 176.094 -0.069 0.000 1.048 34 V CA 2.144 64.423 62.300 -0.034 0.000 1.049 34 V CB 0.079 31.900 31.823 -0.002 0.000 0.672 34 V HN 0.371 nan 8.190 nan 0.000 0.457 35 S N -0.447 115.188 115.700 -0.109 0.000 2.447 35 S HA -0.141 4.331 4.470 0.003 0.000 0.233 35 S C 1.625 176.105 174.600 -0.199 0.000 1.006 35 S CA 1.580 59.700 58.200 -0.134 0.000 0.957 35 S CB -0.466 62.665 63.200 -0.115 0.000 0.773 35 S HN 0.695 nan 8.310 nan 0.000 0.507 36 F N 2.770 122.444 119.950 -0.461 0.000 2.134 36 F HA -0.192 4.337 4.527 0.003 0.000 0.299 36 F C 2.639 178.289 175.800 -0.249 0.000 1.097 36 F CA 1.503 59.223 58.000 -0.468 0.000 1.264 36 F CB -0.300 38.340 39.000 -0.600 0.000 1.001 36 F HN 0.280 nan 8.300 nan 0.000 0.479 37 S N -0.450 115.192 115.700 -0.097 0.000 2.423 37 S HA -0.224 4.248 4.470 0.003 0.000 0.231 37 S C 1.660 176.173 174.600 -0.145 0.000 1.014 37 S CA 1.310 59.443 58.200 -0.111 0.000 0.965 37 S CB -1.232 61.945 63.200 -0.038 0.000 0.785 37 S HN 0.557 nan 8.310 nan 0.000 0.495 38 N N 2.572 121.189 118.700 -0.139 0.000 2.049 38 N HA -0.130 4.612 4.740 0.003 0.000 0.198 38 N C 0.161 175.585 175.510 -0.142 0.000 1.030 38 N CA 1.390 54.368 53.050 -0.121 0.000 0.870 38 N CB -0.451 37.971 38.487 -0.108 0.000 1.045 38 N HN 0.599 nan 8.380 nan 0.000 0.434 39 N N 1.014 119.588 118.700 -0.209 0.000 2.444 39 N HA 0.224 4.966 4.740 0.003 0.000 0.255 39 N C -0.522 174.871 175.510 -0.194 0.000 1.255 39 N CA -0.196 52.731 53.050 -0.205 0.000 0.933 39 N CB 0.700 39.026 38.487 -0.269 0.000 1.143 39 N HN 0.111 nan 8.380 nan 0.000 0.453 40 A N 1.692 124.426 122.820 -0.144 0.000 2.440 40 A HA 0.265 4.587 4.320 0.003 0.000 0.251 40 A C -2.016 175.485 177.584 -0.139 0.000 1.089 40 A CA -1.024 50.942 52.037 -0.117 0.000 0.779 40 A CB -0.443 18.509 19.000 -0.080 0.000 1.022 40 A HN 0.437 nan 8.150 nan 0.000 0.492 41 P HA 0.258 nan 4.420 nan 0.000 0.266 41 P C -1.063 176.197 177.300 -0.067 0.000 1.215 41 P CA 0.516 63.550 63.100 -0.109 0.000 0.763 41 P CB 0.471 32.136 31.700 -0.059 0.000 0.806 42 D N 3.912 124.274 120.400 -0.063 0.000 2.736 42 D HA 0.263 4.905 4.640 0.003 0.000 0.243 42 D C -1.948 174.366 176.300 0.024 0.000 1.304 42 D CA -2.168 51.820 54.000 -0.021 0.000 0.934 42 D CB 1.349 42.128 40.800 -0.035 0.000 1.382 42 D HN -0.020 nan 8.370 nan 0.000 0.571 43 P HA -0.191 nan 4.420 nan 0.000 0.216 43 P C 0.718 178.050 177.300 0.052 0.000 1.157 43 P CA 1.267 64.421 63.100 0.090 0.000 0.880 43 P CB 0.363 32.099 31.700 0.059 0.000 0.791 44 E N -0.303 119.909 120.200 0.019 0.000 2.028 44 E HA -0.147 4.204 4.350 0.003 0.000 0.191 44 E C 1.919 178.525 176.600 0.010 0.000 0.988 44 E CA 1.381 57.781 56.400 -0.001 0.000 0.799 44 E CB -0.671 29.028 29.700 -0.003 0.000 0.755 44 E HN 0.253 nan 8.360 nan 0.000 0.447 45 K N 0.399 120.807 120.400 0.014 0.000 2.097 45 K HA -0.112 4.210 4.320 0.003 0.000 0.205 45 K C 1.629 178.266 176.600 0.062 0.000 1.050 45 K CA 1.307 57.604 56.287 0.017 0.000 0.938 45 K CB -0.032 32.456 32.500 -0.019 0.000 0.718 45 K HN 0.052 nan 8.250 nan 0.000 0.442 46 D N 0.239 120.699 120.400 0.099 0.000 2.117 46 D HA -0.138 4.504 4.640 0.003 0.000 0.198 46 D C 2.078 178.652 176.300 0.456 0.000 0.982 46 D CA 1.188 55.360 54.000 0.287 0.000 0.828 46 D CB -0.244 40.778 40.800 0.369 0.000 0.967 46 D HN 0.388 nan 8.370 nan 0.000 0.464 47 C N 0.107 119.538 119.300 0.218 0.000 2.495 47 C HA 0.475 4.937 4.460 0.003 0.000 0.275 47 C C 2.671 177.657 174.990 -0.007 0.000 1.392 47 C CA 0.311 59.312 59.018 -0.028 0.000 1.766 47 C CB -0.674 26.715 27.740 -0.584 0.000 1.933 47 C HN 0.169 nan 8.230 nan 0.000 0.519 48 A N 1.531 124.372 122.820 0.034 0.000 1.877 48 A HA -0.081 4.241 4.320 0.003 0.000 0.216 48 A C 2.401 180.041 177.584 0.093 0.000 1.186 48 A CA 2.127 54.188 52.037 0.041 0.000 0.620 48 A CB -0.766 18.256 19.000 0.037 0.000 0.822 48 A HN 0.643 nan 8.150 nan 0.000 0.443 49 M N -0.734 118.975 119.600 0.183 0.000 2.080 49 M HA -0.162 4.320 4.480 0.003 0.000 0.260 49 M C 2.160 178.633 176.300 0.289 0.000 1.068 49 M CA 1.655 57.131 55.300 0.294 0.000 1.109 49 M CB -0.427 32.438 32.600 0.442 0.000 1.342 49 M HN 0.299 nan 8.290 nan 0.000 0.405 50 V N -0.047 120.002 119.914 0.224 0.000 2.307 50 V HA -0.246 3.876 4.120 0.003 0.000 0.245 50 V C 2.416 178.271 176.094 -0.399 0.000 1.045 50 V CA 1.493 63.715 62.300 -0.130 0.000 1.024 50 V CB -0.780 30.945 31.823 -0.163 0.000 0.651 50 V HN 0.470 nan 8.190 nan 0.000 0.449 51 Q N -0.051 119.658 119.800 -0.152 0.000 2.084 51 Q HA -0.256 4.086 4.340 0.003 0.000 0.202 51 Q C 2.248 178.242 176.000 -0.009 0.000 0.978 51 Q CA 1.934 57.714 55.803 -0.037 0.000 0.844 51 Q CB -0.336 28.409 28.738 0.012 0.000 0.898 51 Q HN 0.782 nan 8.270 nan 0.000 0.426 52 E N -0.243 119.953 120.200 -0.006 0.000 2.110 52 E HA -0.170 4.182 4.350 0.003 0.000 0.193 52 E C 1.748 178.323 176.600 -0.041 0.000 0.988 52 E CA 0.579 56.979 56.400 -0.001 0.000 0.804 52 E CB -0.114 29.608 29.700 0.038 0.000 0.745 52 E HN 0.244 nan 8.360 nan 0.000 0.458 53 F N 0.227 120.003 119.950 -0.291 0.000 2.146 53 F HA -0.111 4.418 4.527 0.003 0.000 0.298 53 F C 1.613 177.243 175.800 -0.284 0.000 1.096 53 F CA 1.417 59.117 58.000 -0.499 0.000 1.275 53 F CB -0.381 37.902 39.000 -1.196 0.000 1.008 53 F HN 0.031 nan 8.300 nan 0.000 0.480 54 F N -0.280 119.496 119.950 -0.290 0.000 2.102 54 F HA -0.247 4.282 4.527 0.004 0.000 0.298 54 F C 2.643 178.256 175.800 -0.312 0.000 1.105 54 F CA 0.958 58.771 58.000 -0.312 0.000 1.239 54 F CB -0.778 38.156 39.000 -0.109 0.000 0.991 54 F HN -0.133 nan 8.300 nan 0.000 0.474 55 S N -0.274 115.420 115.700 -0.010 0.000 2.400 55 S HA -0.186 4.286 4.470 0.003 0.000 0.232 55 S C 1.972 176.473 174.600 -0.166 0.000 1.025 55 S CA 0.989 59.146 58.200 -0.072 0.000 0.993 55 S CB -0.224 62.953 63.200 -0.039 0.000 0.808 55 S HN 0.188 nan 8.310 nan 0.000 0.478 56 K N 0.705 120.957 120.400 -0.247 0.000 2.044 56 K HA 0.159 4.481 4.320 0.003 0.000 0.204 56 K C 1.920 178.238 176.600 -0.471 0.000 1.049 56 K CA 0.820 56.928 56.287 -0.300 0.000 0.945 56 K CB -0.221 32.119 32.500 -0.267 0.000 0.724 56 K HN 0.291 nan 8.250 nan 0.000 0.440 57 M N 0.882 120.049 119.600 -0.722 0.000 2.319 57 M HA -0.057 4.425 4.480 0.003 0.000 0.265 57 M C 1.669 177.343 176.300 -1.043 0.000 1.068 57 M CA 1.248 55.927 55.300 -1.035 0.000 1.118 57 M CB -0.569 31.273 32.600 -1.263 0.000 1.395 57 M HN 0.154 nan 8.290 nan 0.000 0.435 58 E N 0.366 120.237 120.200 -0.548 0.000 2.047 58 E HA -0.087 4.265 4.350 0.003 0.000 0.191 58 E C 2.116 178.590 176.600 -0.211 0.000 0.987 58 E CA 1.188 57.436 56.400 -0.253 0.000 0.799 58 E CB -0.063 29.565 29.700 -0.119 0.000 0.752 58 E HN 0.473 nan 8.360 nan 0.000 0.449 59 A N 1.406 124.097 122.820 -0.214 0.000 1.948 59 A HA -0.205 4.117 4.320 0.003 0.000 0.220 59 A C 2.355 179.859 177.584 -0.133 0.000 1.177 59 A CA 1.880 53.835 52.037 -0.137 0.000 0.636 59 A CB -0.680 18.246 19.000 -0.124 0.000 0.815 59 A HN 0.312 nan 8.150 nan 0.000 0.449 60 A N -1.247 121.408 122.820 -0.275 0.000 1.930 60 A HA 0.055 4.377 4.320 0.003 0.000 0.217 60 A C 2.014 179.587 177.584 -0.017 0.000 1.175 60 A CA 1.212 53.142 52.037 -0.178 0.000 0.627 60 A CB -0.710 18.012 19.000 -0.463 0.000 0.815 60 A HN 0.538 nan 8.150 nan 0.000 0.443 61 F N -0.584 119.231 119.950 -0.226 0.000 2.102 61 F HA -0.138 4.391 4.527 0.004 0.000 0.298 61 F C 2.635 178.338 175.800 -0.161 0.000 1.105 61 F CA 1.496 59.211 58.000 -0.475 0.000 1.239 61 F CB -0.115 38.432 39.000 -0.755 0.000 0.991 61 F HN 0.159 nan 8.300 nan 0.000 0.474 62 R N 0.719 121.281 120.500 0.103 0.000 2.093 62 R HA -0.024 4.318 4.340 0.003 0.000 0.224 62 R C 1.999 178.381 176.300 0.138 0.000 1.101 62 R CA 1.129 57.299 56.100 0.117 0.000 0.979 62 R CB -0.274 30.059 30.300 0.054 0.000 0.877 62 R HN 0.237 nan 8.270 nan 0.000 0.441 63 A N 0.133 123.022 122.820 0.114 0.000 2.195 63 A HA 0.015 4.337 4.320 0.003 0.000 0.210 63 A C 0.355 178.022 177.584 0.139 0.000 1.165 63 A CA -0.164 51.931 52.037 0.097 0.000 0.806 63 A CB -0.321 18.702 19.000 0.039 0.000 0.847 63 A HN 0.330 nan 8.150 nan 0.000 0.482 64 H N 0.710 119.880 119.070 0.166 0.000 2.886 64 H HA 0.099 4.657 4.556 0.003 0.000 0.329 64 H C -1.635 173.798 175.328 0.174 0.000 1.044 64 H CA -1.267 54.899 56.048 0.197 0.000 1.456 64 H CB 1.188 31.136 29.762 0.310 0.000 1.464 64 H HN 0.032 nan 8.280 nan 0.000 0.573 65 P HA -0.170 nan 4.420 nan 0.000 0.217 65 P C 1.584 179.032 177.300 0.247 0.000 1.151 65 P CA 1.211 64.393 63.100 0.136 0.000 0.849 65 P CB 0.234 31.945 31.700 0.019 0.000 0.787 66 L N -4.188 117.316 121.223 0.468 0.000 2.492 66 L HA 0.021 4.363 4.340 0.003 0.000 0.223 66 L C 1.041 177.929 176.870 0.030 0.000 1.132 66 L CA 0.494 55.430 54.840 0.160 0.000 0.850 66 L CB -0.360 41.700 42.059 0.002 0.000 0.966 66 L HN 0.035 nan 8.230 nan 0.000 0.454 67 W N -1.496 119.869 121.300 0.107 0.000 2.616 67 W HA 0.207 4.869 4.660 0.002 0.000 0.419 67 W C 1.824 178.391 176.519 0.080 0.000 0.835 67 W CA -0.138 57.258 57.345 0.083 0.000 2.483 67 W CB 0.593 30.145 29.460 0.154 0.000 1.289 67 W HN -0.161 nan 8.180 nan 0.000 0.755 68 S N -0.831 114.988 115.700 0.198 0.000 2.503 68 S HA 0.370 4.841 4.470 0.003 0.000 0.215 68 S C 1.528 176.187 174.600 0.097 0.000 1.003 68 S CA 1.319 59.610 58.200 0.152 0.000 0.910 68 S CB 0.095 63.364 63.200 0.116 0.000 0.790 68 S HN 0.452 nan 8.310 nan 0.000 0.514 69 G N 0.080 108.918 108.800 0.065 0.000 2.261 69 G HA2 -0.192 3.769 3.960 0.003 0.000 0.228 69 G HA3 -0.192 3.769 3.960 0.003 0.000 0.228 69 G C 0.026 174.950 174.900 0.040 0.000 2.090 69 G CA -0.136 44.989 45.100 0.041 0.000 1.588 69 G HN 0.509 nan 8.290 nan 0.000 0.520 70 C N 2.510 121.875 119.300 0.107 0.000 2.398 70 C HA 0.774 5.236 4.460 0.003 0.000 0.364 70 C C 1.522 176.563 174.990 0.086 0.000 1.219 70 C CA 0.335 59.415 59.018 0.104 0.000 2.312 70 C CB 0.853 28.727 27.740 0.224 0.000 2.428 70 C HN 1.170 nan 8.230 nan 0.000 0.564 71 S N 2.320 118.052 115.700 0.055 0.000 2.600 71 S HA 0.104 4.576 4.470 0.003 0.000 0.265 71 S C 0.994 175.620 174.600 0.044 0.000 1.325 71 S CA 0.003 58.226 58.200 0.039 0.000 1.002 71 S CB 0.574 63.787 63.200 0.021 0.000 0.921 71 S HN 0.753 nan 8.310 nan 0.000 0.554 72 E N 1.396 121.614 120.200 0.029 0.000 2.085 72 E HA -0.178 4.174 4.350 0.003 0.000 0.194 72 E C 1.937 178.543 176.600 0.010 0.000 0.994 72 E CA 1.771 58.183 56.400 0.020 0.000 0.801 72 E CB -0.486 29.221 29.700 0.011 0.000 0.743 72 E HN 0.846 nan 8.360 nan 0.000 0.453 73 E N 0.539 120.743 120.200 0.007 0.000 2.077 73 E HA -0.186 4.165 4.350 0.003 0.000 0.193 73 E C 2.073 178.673 176.600 -0.001 0.000 0.989 73 E CA 1.121 57.520 56.400 -0.002 0.000 0.800 73 E CB -0.074 29.624 29.700 -0.002 0.000 0.746 73 E HN 0.352 nan 8.360 nan 0.000 0.452 74 E N 0.528 120.738 120.200 0.017 0.000 2.106 74 E HA -0.135 4.217 4.350 0.003 0.000 0.192 74 E C 2.142 178.766 176.600 0.040 0.000 0.984 74 E CA 0.614 57.034 56.400 0.034 0.000 0.806 74 E CB -0.004 29.730 29.700 0.056 0.000 0.750 74 E HN 0.229 nan 8.360 nan 0.000 0.458 75 L N 0.744 121.992 121.223 0.040 0.000 2.141 75 L HA -0.182 4.160 4.340 0.003 0.000 0.209 75 L C 2.196 179.015 176.870 -0.086 0.000 1.094 75 L CA 1.191 56.020 54.840 -0.019 0.000 0.763 75 L CB -0.224 41.848 42.059 0.023 0.000 0.908 75 L HN 0.143 nan 8.230 nan 0.000 0.437 76 D N -0.694 119.674 120.400 -0.054 0.000 2.183 76 D HA -0.138 4.503 4.640 0.003 0.000 0.203 76 D C 2.165 178.409 176.300 -0.093 0.000 0.969 76 D CA 1.017 54.974 54.000 -0.071 0.000 0.842 76 D CB 0.274 41.045 40.800 -0.048 0.000 0.957 76 D HN 0.058 nan 8.370 nan 0.000 0.484 77 S N -0.358 115.296 115.700 -0.077 0.000 2.402 77 S HA -0.063 4.409 4.470 0.003 0.000 0.229 77 S C 2.053 176.578 174.600 -0.124 0.000 1.021 77 S CA 0.832 58.985 58.200 -0.079 0.000 0.974 77 S CB -0.262 62.912 63.200 -0.044 0.000 0.800 77 S HN 0.459 nan 8.310 nan 0.000 0.484 78 A N 1.545 124.249 122.820 -0.193 0.000 1.930 78 A HA 0.124 4.446 4.320 0.003 0.000 0.217 78 A C 2.291 179.646 177.584 -0.382 0.000 1.175 78 A CA 1.574 53.376 52.037 -0.392 0.000 0.627 78 A CB -1.303 17.225 19.000 -0.787 0.000 0.815 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 G N -0.105 108.537 108.800 -0.264 0.000 2.421 79 G HA2 -0.245 3.716 3.960 0.003 0.000 0.216 79 G HA3 -0.245 3.716 3.960 0.003 0.000 0.216 79 G C 1.170 175.934 174.900 -0.227 0.000 1.171 79 G CA 1.187 46.175 45.100 -0.187 0.000 0.775 79 G HN 0.438 nan 8.290 nan 0.000 0.543 80 D N 0.673 120.964 120.400 -0.181 0.000 2.144 80 D HA -0.063 4.578 4.640 0.003 0.000 0.199 80 D C 2.653 178.888 176.300 -0.107 0.000 0.984 80 D CA 1.210 55.118 54.000 -0.153 0.000 0.834 80 D CB -0.720 40.016 40.800 -0.106 0.000 0.955 80 D HN 0.306 nan 8.370 nan 0.000 0.465 81 G N 1.069 109.815 108.800 -0.090 0.000 2.446 81 G HA2 -0.244 3.718 3.960 0.003 0.000 0.217 81 G HA3 -0.244 3.718 3.960 0.003 0.000 0.217 81 G C 1.636 176.555 174.900 0.031 0.000 1.168 81 G CA 0.740 45.823 45.100 -0.029 0.000 0.771 81 G HN 0.267 nan 8.290 nan 0.000 0.551 82 L N 0.595 121.815 121.223 -0.005 0.000 2.017 82 L HA 0.010 4.352 4.340 0.003 0.000 0.208 82 L C 2.615 179.541 176.870 0.093 0.000 1.073 82 L CA 2.629 57.527 54.840 0.097 0.000 0.745 82 L CB -0.630 41.485 42.059 0.094 0.000 0.894 82 L HN 0.420 nan 8.230 nan 0.000 0.432 83 E N -0.332 119.739 120.200 -0.215 0.000 2.070 83 E HA -0.342 4.010 4.350 0.003 0.000 0.197 83 E C 2.258 178.920 176.600 0.104 0.000 1.004 83 E CA 1.903 58.149 56.400 -0.257 0.000 0.805 83 E CB -0.120 29.329 29.700 -0.419 0.000 0.744 83 E HN 0.558 nan 8.360 nan 0.000 0.451 84 K N -0.552 119.894 120.400 0.078 0.000 2.001 84 K HA -0.215 4.106 4.320 0.003 0.000 0.208 84 K C 2.255 178.953 176.600 0.164 0.000 1.048 84 K CA 1.486 57.843 56.287 0.116 0.000 0.932 84 K CB -0.436 32.113 32.500 0.081 0.000 0.715 84 K HN 0.140 nan 8.250 nan 0.000 0.437 85 Y N 1.138 121.496 120.300 0.097 0.000 2.097 85 Y HA -0.280 4.272 4.550 0.003 0.000 0.282 85 Y C 1.927 177.914 175.900 0.145 0.000 1.152 85 Y CA 1.877 60.045 58.100 0.114 0.000 1.136 85 Y CB -0.310 38.224 38.460 0.123 0.000 0.975 85 Y HN -0.120 nan 8.280 nan 0.000 0.498 86 V N -0.113 120.002 119.914 0.335 0.000 2.307 86 V HA -0.336 3.786 4.120 0.003 0.000 0.245 86 V C 2.299 178.464 176.094 0.117 0.000 1.045 86 V CA 2.002 64.462 62.300 0.267 0.000 1.024 86 V CB -0.608 31.495 31.823 0.466 0.000 0.651 86 V HN 0.422 nan 8.190 nan 0.000 0.449 87 M N -0.344 119.370 119.600 0.190 0.000 2.319 87 M HA -0.077 4.405 4.480 0.003 0.000 0.265 87 M C 2.206 178.619 176.300 0.188 0.000 1.068 87 M CA 1.481 56.890 55.300 0.180 0.000 1.118 87 M CB -1.674 31.090 32.600 0.272 0.000 1.395 87 M HN 0.381 nan 8.290 nan 0.000 0.435 88 T N 0.651 115.255 114.554 0.084 0.000 2.821 88 T HA -0.087 4.264 4.350 0.003 0.000 0.267 88 T C 1.917 176.600 174.700 -0.027 0.000 1.046 88 T CA 1.002 63.100 62.100 -0.004 0.000 1.139 88 T CB 0.066 68.877 68.868 -0.094 0.000 0.871 88 T HN 0.210 nan 8.240 nan 0.000 0.454 89 K N 1.232 121.571 120.400 -0.101 0.000 2.167 89 K HA 0.199 4.521 4.320 0.003 0.000 0.203 89 K C 2.026 178.609 176.600 -0.029 0.000 1.052 89 K CA 0.637 56.864 56.287 -0.101 0.000 0.956 89 K CB -0.433 31.961 32.500 -0.177 0.000 0.735 89 K HN 0.371 nan 8.250 nan 0.000 0.451 90 L N -0.087 121.117 121.223 -0.031 0.000 2.554 90 L HA 0.036 4.378 4.340 0.003 0.000 0.226 90 L C 2.033 178.924 176.870 0.035 0.000 1.137 90 L CA -0.041 54.765 54.840 -0.057 0.000 0.863 90 L CB -0.419 41.477 42.059 -0.272 0.000 0.985 90 L HN -0.068 nan 8.230 nan 0.000 0.451 91 F N 2.162 122.088 119.950 -0.040 0.000 2.043 91 F HA -0.388 4.141 4.527 0.003 0.000 0.297 91 F C 2.870 178.677 175.800 0.011 0.000 1.118 91 F CA 2.588 60.568 58.000 -0.034 0.000 1.202 91 F CB -0.376 38.554 39.000 -0.116 0.000 0.965 91 F HN 0.199 nan 8.300 nan 0.000 0.482 92 T N -1.272 113.337 114.554 0.090 0.000 2.915 92 T HA -0.195 4.157 4.350 0.003 0.000 0.269 92 T C 2.218 176.914 174.700 -0.008 0.000 1.071 92 T CA 1.354 63.474 62.100 0.033 0.000 1.132 92 T CB -0.544 68.380 68.868 0.093 0.000 0.878 92 T HN 0.415 nan 8.240 nan 0.000 0.479 93 R N 0.677 121.186 120.500 0.016 0.000 2.093 93 R HA 0.037 4.379 4.340 0.003 0.000 0.224 93 R C 2.431 178.756 176.300 0.041 0.000 1.101 93 R CA 1.555 57.680 56.100 0.042 0.000 0.979 93 R CB -0.142 30.220 30.300 0.103 0.000 0.877 93 R HN 0.530 nan 8.270 nan 0.000 0.441 94 V N -2.248 117.671 119.914 0.008 0.000 3.471 94 V HA 0.220 4.342 4.120 0.003 0.000 0.258 94 V C 0.473 176.585 176.094 0.031 0.000 1.192 94 V CA 0.042 62.365 62.300 0.038 0.000 1.116 94 V CB -0.264 31.471 31.823 -0.147 0.000 0.792 94 V HN 0.048 nan 8.190 nan 0.000 0.459 95 F N 2.380 122.107 119.950 -0.371 0.000 2.405 95 F HA 0.720 5.249 4.527 0.003 0.000 0.355 95 F C 1.049 176.673 175.800 -0.293 0.000 1.121 95 F CA -0.362 57.316 58.000 -0.536 0.000 1.112 95 F CB 0.895 38.999 39.000 -1.493 0.000 1.126 95 F HN 0.335 nan 8.300 nan 0.000 0.481 96 A N 3.871 126.246 122.820 -0.742 0.000 2.364 96 A HA -0.243 4.078 4.320 0.003 0.000 0.288 96 A C 0.967 178.449 177.584 -0.170 0.000 1.433 96 A CA 1.115 52.883 52.037 -0.448 0.000 0.757 96 A CB -2.189 16.511 19.000 -0.500 0.000 1.098 96 A HN 1.249 nan 8.150 nan 0.000 0.380 97 S N -1.284 114.354 115.700 -0.104 0.000 2.575 97 S HA 0.403 4.875 4.470 0.003 0.000 0.237 97 S C 0.100 174.686 174.600 -0.024 0.000 0.975 97 S CA 0.146 58.320 58.200 -0.043 0.000 0.960 97 S CB -0.525 62.663 63.200 -0.019 0.000 0.822 97 S HN 1.379 nan 8.310 nan 0.000 0.472 98 N N -1.351 117.332 118.700 -0.028 0.000 2.647 98 N HA 0.416 5.158 4.740 0.003 0.000 0.266 98 N C 0.275 175.775 175.510 -0.016 0.000 1.373 98 N CA -0.743 52.298 53.050 -0.015 0.000 0.807 98 N CB 0.272 38.756 38.487 -0.005 0.000 1.513 98 N HN -0.210 nan 8.380 nan 0.000 0.505 99 T N -0.493 114.053 114.554 -0.013 0.000 2.746 99 T HA -0.194 4.158 4.350 0.003 0.000 0.267 99 T C 1.302 175.991 174.700 -0.018 0.000 1.039 99 T CA 1.995 64.086 62.100 -0.016 0.000 1.142 99 T CB -0.496 68.364 68.868 -0.014 0.000 0.866 99 T HN 0.805 nan 8.240 nan 0.000 0.444 100 E N 1.726 121.919 120.200 -0.012 0.000 2.077 100 E HA -0.172 4.180 4.350 0.003 0.000 0.193 100 E C 1.947 178.532 176.600 -0.025 0.000 0.989 100 E CA 1.319 57.708 56.400 -0.018 0.000 0.800 100 E CB -0.320 29.379 29.700 -0.003 0.000 0.746 100 E HN 0.521 nan 8.360 nan 0.000 0.452 101 E N 0.735 120.945 120.200 0.018 0.000 2.077 101 E HA -0.141 4.210 4.350 0.003 0.000 0.193 101 E C 2.299 178.906 176.600 0.013 0.000 0.989 101 E CA 1.357 57.802 56.400 0.075 0.000 0.800 101 E CB 0.005 29.741 29.700 0.060 0.000 0.746 101 E HN 0.148 nan 8.360 nan 0.000 0.452 102 V N 1.590 121.492 119.914 -0.020 0.000 2.332 102 V HA -0.277 3.845 4.120 0.003 0.000 0.248 102 V C 2.242 178.317 176.094 -0.032 0.000 1.055 102 V CA 1.589 63.874 62.300 -0.026 0.000 1.038 102 V CB -0.414 31.394 31.823 -0.025 0.000 0.651 102 V HN 0.267 nan 8.190 nan 0.000 0.450 103 I N 0.450 120.994 120.570 -0.044 0.000 2.179 103 I HA -0.260 3.912 4.170 0.003 0.000 0.242 103 I C 2.678 178.745 176.117 -0.084 0.000 1.088 103 I CA 1.653 62.922 61.300 -0.052 0.000 1.357 103 I CB -0.655 37.314 38.000 -0.051 0.000 1.051 103 I HN 0.293 nan 8.210 nan 0.000 0.409 104 A N 0.274 122.991 122.820 -0.172 0.000 1.933 104 A HA -0.240 4.082 4.320 0.003 0.000 0.218 104 A C 1.963 179.449 177.584 -0.164 0.000 1.175 104 A CA 1.981 53.831 52.037 -0.312 0.000 0.628 104 A CB -0.579 17.901 19.000 -0.866 0.000 0.814 104 A HN 0.356 nan 8.150 nan 0.000 0.444 105 D N -0.283 120.086 120.400 -0.052 0.000 2.104 105 D HA -0.139 4.503 4.640 0.003 0.000 0.194 105 D C 1.973 178.323 176.300 0.082 0.000 0.994 105 D CA 1.283 55.319 54.000 0.060 0.000 0.830 105 D CB -0.270 40.565 40.800 0.057 0.000 0.959 105 D HN 0.508 nan 8.370 nan 0.000 0.452 106 E N 0.524 120.750 120.200 0.043 0.000 2.072 106 E HA -0.155 4.197 4.350 0.003 0.000 0.191 106 E C 2.029 178.693 176.600 0.107 0.000 0.985 106 E CA 0.546 56.991 56.400 0.076 0.000 0.801 106 E CB -0.018 29.698 29.700 0.027 0.000 0.750 106 E HN 0.250 nan 8.360 nan 0.000 0.452 107 K N 0.576 121.002 120.400 0.044 0.000 2.063 107 K HA -0.186 4.136 4.320 0.003 0.000 0.208 107 K C 2.218 178.847 176.600 0.049 0.000 1.048 107 K CA 0.816 57.121 56.287 0.031 0.000 0.928 107 K CB -0.038 32.452 32.500 -0.017 0.000 0.713 107 K HN -0.011 nan 8.250 nan 0.000 0.442 108 L N 0.516 121.775 121.223 0.060 0.000 2.044 108 L HA -0.069 4.273 4.340 0.003 0.000 0.205 108 L C 2.074 178.994 176.870 0.083 0.000 1.075 108 L CA 1.448 56.327 54.840 0.065 0.000 0.747 108 L CB -0.805 41.304 42.059 0.083 0.000 0.903 108 L HN 0.182 nan 8.230 nan 0.000 0.435 109 F N -0.060 119.898 119.950 0.014 0.000 2.091 109 F HA -0.334 4.195 4.527 0.003 0.000 0.299 109 F C 2.643 178.447 175.800 0.007 0.000 1.103 109 F CA 2.086 60.094 58.000 0.014 0.000 1.228 109 F CB -0.180 38.832 39.000 0.020 0.000 0.984 109 F HN 0.194 nan 8.300 nan 0.000 0.477 110 Q N 0.884 120.794 119.800 0.183 0.000 2.050 110 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 110 Q C 2.191 178.172 176.000 -0.031 0.000 0.980 110 Q CA 2.142 58.000 55.803 0.091 0.000 0.840 110 Q CB -0.398 28.413 28.738 0.120 0.000 0.898 110 Q HN 0.322 nan 8.270 nan 0.000 0.424 111 K N -0.289 120.103 120.400 -0.014 0.000 2.044 111 K HA -0.112 4.210 4.320 0.003 0.000 0.210 111 K C 1.917 178.467 176.600 -0.083 0.000 1.049 111 K CA 1.967 58.242 56.287 -0.020 0.000 0.927 111 K CB -0.279 32.221 32.500 0.001 0.000 0.713 111 K HN 0.297 nan 8.250 nan 0.000 0.443 112 M N 0.304 119.819 119.600 -0.143 0.000 2.254 112 M HA -0.104 4.377 4.480 0.003 0.000 0.265 112 M C 2.078 178.215 176.300 -0.272 0.000 1.066 112 M CA 1.626 56.806 55.300 -0.200 0.000 1.123 112 M CB -0.244 32.237 32.600 -0.199 0.000 1.388 112 M HN 0.335 nan 8.290 nan 0.000 0.425 113 S N 0.525 116.002 115.700 -0.371 0.000 2.423 113 S HA -0.070 4.401 4.470 0.003 0.000 0.231 113 S C 1.645 176.147 174.600 -0.164 0.000 1.014 113 S CA 0.831 58.825 58.200 -0.345 0.000 0.965 113 S CB -0.592 62.342 63.200 -0.445 0.000 0.785 113 S HN 0.454 nan 8.310 nan 0.000 0.495 114 L N 0.532 121.688 121.223 -0.113 0.000 2.121 114 L HA 0.120 4.462 4.340 0.003 0.000 0.200 114 L C 2.687 179.527 176.870 -0.050 0.000 1.077 114 L CA 0.552 55.382 54.840 -0.017 0.000 0.766 114 L CB -0.806 41.268 42.059 0.025 0.000 0.931 114 L HN 0.169 nan 8.230 nan 0.000 0.452 115 V N 1.078 120.877 119.914 -0.192 0.000 2.392 115 V HA -0.311 3.811 4.120 0.003 0.000 0.249 115 V C 2.676 178.417 176.094 -0.589 0.000 1.059 115 V CA 2.180 64.138 62.300 -0.569 0.000 1.051 115 V CB -0.917 30.715 31.823 -0.320 0.000 0.658 115 V HN 0.659 nan 8.190 nan 0.000 0.455 116 Q N 0.163 119.765 119.800 -0.330 0.000 2.234 116 Q HA -0.297 4.045 4.340 0.003 0.000 0.206 116 Q C 1.951 177.832 176.000 -0.198 0.000 0.980 116 Q CA 2.036 57.674 55.803 -0.275 0.000 0.869 116 Q CB -0.452 28.151 28.738 -0.224 0.000 0.912 116 Q HN 0.684 nan 8.270 nan 0.000 0.436 117 Q N -0.014 119.710 119.800 -0.127 0.000 2.297 117 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 117 Q C 1.058 177.128 176.000 0.116 0.000 0.962 117 Q CA 1.467 57.279 55.803 0.014 0.000 0.879 117 Q CB 0.103 28.892 28.738 0.086 0.000 0.947 117 Q HN 0.756 nan 8.270 nan 0.000 0.462 118 F N -2.944 116.997 119.950 -0.015 0.000 2.880 118 F HA 0.377 4.906 4.527 0.004 0.000 0.346 118 F C 0.436 176.274 175.800 0.063 0.000 1.054 118 F CA -0.830 57.178 58.000 0.014 0.000 1.151 118 F CB 0.163 39.155 39.000 -0.013 0.000 1.066 118 F HN -0.216 nan 8.300 nan 0.000 0.566 119 I N 2.899 123.281 120.570 -0.313 0.000 2.692 119 I HA 0.289 4.461 4.170 0.003 0.000 0.284 119 I C 0.150 176.374 176.117 0.177 0.000 1.159 119 I CA 0.045 61.290 61.300 -0.092 0.000 1.423 119 I CB 0.786 38.684 38.000 -0.169 0.000 1.380 119 I HN 0.440 nan 8.210 nan 0.000 0.580 120 S N 5.733 121.580 115.700 0.245 0.000 2.570 120 S HA 0.543 5.015 4.470 0.003 0.000 0.286 120 S C -2.159 172.547 174.600 0.176 0.000 1.099 120 S CA -1.265 57.090 58.200 0.259 0.000 0.913 120 S CB 1.876 65.174 63.200 0.164 0.000 1.085 120 S HN 0.398 nan 8.310 nan 0.000 0.480 121 P HA -0.191 nan 4.420 nan 0.000 0.216 121 P C 1.529 178.823 177.300 -0.010 0.000 1.150 121 P CA 1.463 64.478 63.100 -0.141 0.000 0.843 121 P CB 0.003 31.597 31.700 -0.177 0.000 0.787 122 E N -0.055 120.164 120.200 0.032 0.000 2.204 122 E HA -0.198 4.154 4.350 0.003 0.000 0.194 122 E C 1.262 177.901 176.600 0.065 0.000 0.989 122 E CA 1.222 57.650 56.400 0.047 0.000 0.824 122 E CB -1.569 28.162 29.700 0.052 0.000 0.756 122 E HN 0.404 nan 8.360 nan 0.000 0.477 123 N N 0.547 119.304 118.700 0.096 0.000 2.364 123 N HA -0.060 4.682 4.740 0.003 0.000 0.183 123 N C 1.353 176.925 175.510 0.104 0.000 1.022 123 N CA 0.771 53.894 53.050 0.123 0.000 0.883 123 N CB -0.019 38.569 38.487 0.169 0.000 0.965 123 N HN 0.170 nan 8.380 nan 0.000 0.438 124 L N 0.116 121.374 121.223 0.058 0.000 2.857 124 L HA 0.165 4.507 4.340 0.003 0.000 0.249 124 L C -0.349 176.488 176.870 -0.055 0.000 1.172 124 L CA -0.101 54.733 54.840 -0.009 0.000 0.980 124 L CB 0.343 42.380 42.059 -0.036 0.000 1.299 124 L HN 0.011 nan 8.230 nan 0.000 0.535 125 D N 0.224 120.616 120.400 -0.015 0.000 3.041 125 D HA -0.178 4.464 4.640 0.003 0.000 0.220 125 D C 0.210 176.495 176.300 -0.024 0.000 1.157 125 D CA 0.837 54.828 54.000 -0.016 0.000 0.876 125 D CB -1.327 39.457 40.800 -0.027 0.000 1.107 125 D HN 0.292 nan 8.370 nan 0.000 0.422 126 I N 1.490 122.044 120.570 -0.028 0.000 2.452 126 I HA -0.047 4.125 4.170 0.003 0.000 0.287 126 I C 1.153 177.307 176.117 0.061 0.000 1.079 126 I CA 0.022 61.318 61.300 -0.007 0.000 1.387 126 I CB 0.505 38.486 38.000 -0.033 0.000 1.404 126 I HN -0.220 nan 8.210 nan 0.000 0.522 127 Q N 8.967 128.838 119.800 0.119 0.000 2.299 127 Q HA 0.187 4.529 4.340 0.003 0.000 0.246 127 Q C -1.481 174.616 176.000 0.162 0.000 0.935 127 Q CA -1.938 53.954 55.803 0.148 0.000 0.887 127 Q CB 0.557 29.414 28.738 0.199 0.000 1.223 127 Q HN 0.403 nan 8.270 nan 0.000 0.439 128 P HA -0.125 nan 4.420 nan 0.000 0.222 128 P C 1.114 178.435 177.300 0.034 0.000 1.147 128 P CA 1.140 64.273 63.100 0.054 0.000 0.790 128 P CB 0.270 31.986 31.700 0.026 0.000 0.780 129 T N -1.787 112.788 114.554 0.036 0.000 2.962 129 T HA -0.033 4.319 4.350 0.003 0.000 0.270 129 T C 0.836 175.397 174.700 -0.232 0.000 1.088 129 T CA 0.858 62.900 62.100 -0.097 0.000 1.127 129 T CB -0.623 68.184 68.868 -0.102 0.000 0.883 129 T HN -0.008 nan 8.240 nan 0.000 0.493 130 F N 1.106 121.094 119.950 0.064 0.000 2.653 130 F HA 0.401 4.930 4.527 0.003 0.000 0.304 130 F C 0.979 176.894 175.800 0.191 0.000 1.092 130 F CA -0.672 57.402 58.000 0.123 0.000 1.279 130 F CB 0.235 39.312 39.000 0.129 0.000 1.044 130 F HN -0.000 nan 8.300 nan 0.000 0.564 131 Q N 1.626 121.533 119.800 0.178 0.000 2.330 131 Q HA -0.016 4.326 4.340 0.003 0.000 0.279 131 Q C 0.093 175.972 176.000 -0.201 0.000 1.024 131 Q CA 0.331 56.130 55.803 -0.007 0.000 0.900 131 Q CB 0.474 29.165 28.738 -0.078 0.000 1.221 131 Q HN 0.181 nan 8.270 nan 0.000 0.396 132 N N 1.516 119.797 118.700 -0.698 0.000 2.321 132 N HA 0.034 4.776 4.740 0.003 0.000 0.299 132 N C -0.078 175.046 175.510 -0.643 0.000 1.048 132 N CA -0.214 52.386 53.050 -0.750 0.000 0.836 132 N CB 1.481 39.198 38.487 -1.283 0.000 1.269 132 N HN 0.480 nan 8.380 nan 0.000 0.486 133 E N 1.115 121.100 120.200 -0.360 0.000 2.216 133 E HA -0.071 4.281 4.350 0.003 0.000 0.192 133 E C 1.396 177.873 176.600 -0.205 0.000 0.988 133 E CA 0.753 57.009 56.400 -0.241 0.000 0.834 133 E CB -0.062 29.550 29.700 -0.146 0.000 0.772 133 E HN 0.730 nan 8.360 nan 0.000 0.479 134 S N -0.208 115.364 115.700 -0.214 0.000 2.603 134 S HA -0.017 4.455 4.470 0.003 0.000 0.229 134 S C 0.780 175.307 174.600 -0.122 0.000 0.972 134 S CA 0.538 58.660 58.200 -0.130 0.000 0.935 134 S CB -0.240 62.912 63.200 -0.080 0.000 0.769 134 S HN 0.016 nan 8.310 nan 0.000 0.536 135 S N 1.063 116.594 115.700 -0.282 0.000 3.521 135 S HA -0.149 4.322 4.470 0.003 0.000 0.362 135 S C 0.018 174.713 174.600 0.159 0.000 1.044 135 S CA 0.769 58.849 58.200 -0.201 0.000 1.091 135 S CB -2.580 60.729 63.200 0.183 0.000 0.908 135 S HN 0.831 nan 8.310 nan 0.000 0.473 136 W N -2.859 118.488 121.300 0.078 0.000 5.563 136 W HA -0.265 4.396 4.660 0.002 0.000 0.396 136 W C 0.999 177.552 176.519 0.056 0.000 1.519 136 W CA 0.316 57.699 57.345 0.064 0.000 0.953 136 W CB -2.239 27.262 29.460 0.068 0.000 2.691 136 W HN 0.521 nan 8.180 nan 0.000 1.444 137 L N 0.988 122.306 121.223 0.159 0.000 2.042 137 L HA -0.146 4.196 4.340 0.003 0.000 0.210 137 L C 2.399 179.335 176.870 0.109 0.000 1.076 137 L CA 2.441 57.350 54.840 0.115 0.000 0.749 137 L CB -0.878 41.217 42.059 0.059 0.000 0.893 137 L HN 0.363 nan 8.230 nan 0.000 0.432 138 L N -1.009 120.277 121.223 0.106 0.000 2.079 138 L HA -0.212 4.130 4.340 0.003 0.000 0.210 138 L C 2.461 179.391 176.870 0.101 0.000 1.081 138 L CA 1.429 56.324 54.840 0.092 0.000 0.752 138 L CB -0.414 41.696 42.059 0.085 0.000 0.896 138 L HN 0.420 nan 8.230 nan 0.000 0.433 139 A N -0.757 122.143 122.820 0.133 0.000 1.902 139 A HA -0.259 4.063 4.320 0.003 0.000 0.217 139 A C 2.069 179.704 177.584 0.085 0.000 1.181 139 A CA 1.564 53.666 52.037 0.108 0.000 0.623 139 A CB -0.489 18.584 19.000 0.123 0.000 0.818 139 A HN 0.580 nan 8.150 nan 0.000 0.443 140 Q N -0.454 119.406 119.800 0.100 0.000 2.077 140 Q HA -0.210 4.132 4.340 0.003 0.000 0.206 140 Q C 1.929 177.966 176.000 0.062 0.000 0.989 140 Q CA 1.633 57.478 55.803 0.070 0.000 0.853 140 Q CB -0.200 28.582 28.738 0.074 0.000 0.907 140 Q HN 0.457 nan 8.270 nan 0.000 0.418 141 K N 0.334 120.774 120.400 0.067 0.000 2.116 141 K HA -0.056 4.266 4.320 0.003 0.000 0.203 141 K C 1.903 178.545 176.600 0.070 0.000 1.052 141 K CA 0.634 56.958 56.287 0.061 0.000 0.952 141 K CB 0.027 32.561 32.500 0.056 0.000 0.729 141 K HN 0.173 nan 8.250 nan 0.000 0.446 142 E N 1.399 121.644 120.200 0.075 0.000 2.085 142 E HA -0.135 4.216 4.350 0.003 0.000 0.194 142 E C 2.084 178.741 176.600 0.095 0.000 0.994 142 E CA 0.611 57.062 56.400 0.085 0.000 0.801 142 E CB -0.258 29.486 29.700 0.073 0.000 0.743 142 E HN 0.214 nan 8.360 nan 0.000 0.453 143 L N 0.653 121.925 121.223 0.082 0.000 2.083 143 L HA -0.215 4.127 4.340 0.003 0.000 0.209 143 L C 2.296 179.225 176.870 0.097 0.000 1.083 143 L CA 1.293 56.186 54.840 0.087 0.000 0.752 143 L CB -0.159 41.938 42.059 0.063 0.000 0.899 143 L HN 0.190 nan 8.230 nan 0.000 0.433 144 Q N -0.576 119.273 119.800 0.082 0.000 2.369 144 Q HA -0.188 4.154 4.340 0.003 0.000 0.206 144 Q C 1.837 177.881 176.000 0.073 0.000 0.963 144 Q CA 0.867 56.716 55.803 0.076 0.000 0.894 144 Q CB 0.114 28.887 28.738 0.058 0.000 0.965 144 Q HN 0.436 nan 8.270 nan 0.000 0.475 145 K N 0.610 121.064 120.400 0.091 0.000 2.442 145 K HA -0.091 4.231 4.320 0.003 0.000 0.198 145 K C 1.813 178.484 176.600 0.118 0.000 1.042 145 K CA 0.476 56.815 56.287 0.087 0.000 0.958 145 K CB -0.078 32.529 32.500 0.178 0.000 0.766 145 K HN 0.262 nan 8.250 nan 0.000 0.474 146 I N 1.642 122.311 120.570 0.165 0.000 2.248 146 I HA -0.334 3.838 4.170 0.003 0.000 0.248 146 I C 0.871 177.079 176.117 0.152 0.000 1.107 146 I CA 1.486 62.914 61.300 0.213 0.000 1.373 146 I CB 0.053 38.175 38.000 0.203 0.000 1.055 146 I HN 0.170 nan 8.210 nan 0.000 0.418 147 N N -0.104 118.630 118.700 0.057 0.000 2.383 147 N HA 0.109 4.851 4.740 0.003 0.000 0.192 147 N C 1.130 176.544 175.510 -0.160 0.000 1.141 147 N CA 0.367 53.398 53.050 -0.031 0.000 0.851 147 N CB 0.087 38.578 38.487 0.008 0.000 0.976 147 N HN 0.399 nan 8.380 nan 0.000 0.465 148 M N -1.002 118.443 119.600 -0.258 0.000 2.556 148 M HA 0.085 4.567 4.480 0.003 0.000 0.245 148 M C -0.583 175.308 176.300 -0.682 0.000 1.128 148 M CA 0.636 55.629 55.300 -0.511 0.000 1.069 148 M CB 0.193 32.387 32.600 -0.677 0.000 1.469 148 M HN -0.011 nan 8.290 nan 0.000 0.494 149 Y N -0.980 119.253 120.300 -0.111 0.000 2.485 149 Y HA 0.326 4.878 4.550 0.003 0.000 0.345 149 Y C 0.833 176.602 175.900 -0.220 0.000 0.998 149 Y CA -0.972 57.056 58.100 -0.121 0.000 1.059 149 Y CB 1.360 39.802 38.460 -0.031 0.000 1.234 149 Y HN -0.192 nan 8.280 nan 0.000 0.461 150 K N 1.414 121.752 120.400 -0.102 0.000 2.313 150 K HA 0.330 4.652 4.320 0.003 0.000 0.197 150 K C 0.408 177.104 176.600 0.160 0.000 1.061 150 K CA 0.203 56.307 56.287 -0.305 0.000 0.980 150 K CB 0.490 32.643 32.500 -0.578 0.000 0.888 150 K HN 0.660 nan 8.250 nan 0.000 0.502 151 A N 2.427 125.350 122.820 0.171 0.000 2.492 151 A HA 0.157 4.479 4.320 0.003 0.000 0.254 151 A C -1.950 175.787 177.584 0.256 0.000 1.091 151 A CA -1.156 51.006 52.037 0.208 0.000 0.768 151 A CB 0.170 19.228 19.000 0.097 0.000 1.028 151 A HN -0.039 nan 8.150 nan 0.000 0.498 152 P HA -0.217 nan 4.420 nan 0.000 0.216 152 P C 1.749 179.102 177.300 0.088 0.000 1.154 152 P CA 1.412 64.608 63.100 0.159 0.000 0.865 152 P CB 0.058 31.751 31.700 -0.013 0.000 0.789 153 R N -0.069 120.448 120.500 0.028 0.000 2.083 153 R HA -0.173 4.169 4.340 0.003 0.000 0.237 153 R C 1.617 177.897 176.300 -0.033 0.000 1.137 153 R CA 2.089 58.177 56.100 -0.020 0.000 0.951 153 R CB -0.727 29.543 30.300 -0.050 0.000 0.851 153 R HN 0.122 nan 8.270 nan 0.000 0.434 154 D N 0.119 120.483 120.400 -0.060 0.000 2.183 154 D HA -0.102 4.540 4.640 0.003 0.000 0.203 154 D C 1.759 177.981 176.300 -0.131 0.000 0.969 154 D CA 1.050 54.915 54.000 -0.225 0.000 0.842 154 D CB -0.001 40.564 40.800 -0.393 0.000 0.957 154 D HN 0.290 nan 8.370 nan 0.000 0.484 155 K N 0.477 120.930 120.400 0.088 0.000 2.026 155 K HA -0.046 4.275 4.320 0.003 0.000 0.208 155 K C 2.211 178.911 176.600 0.167 0.000 1.048 155 K CA 0.402 56.810 56.287 0.201 0.000 0.929 155 K CB -0.139 32.555 32.500 0.323 0.000 0.713 155 K HN 0.111 nan 8.250 nan 0.000 0.439 156 L N 1.138 122.437 121.223 0.128 0.000 2.083 156 L HA -0.177 4.165 4.340 0.003 0.000 0.209 156 L C 2.135 179.060 176.870 0.091 0.000 1.083 156 L CA 1.112 56.024 54.840 0.121 0.000 0.752 156 L CB -0.146 41.936 42.059 0.038 0.000 0.899 156 L HN 0.035 nan 8.230 nan 0.000 0.433 157 V N -0.630 119.299 119.914 0.025 0.000 2.407 157 V HA -0.347 3.775 4.120 0.003 0.000 0.248 157 V C 2.635 178.744 176.094 0.025 0.000 1.055 157 V CA 1.817 64.115 62.300 -0.003 0.000 1.049 157 V CB -0.507 31.270 31.823 -0.076 0.000 0.662 157 V HN 0.600 nan 8.190 nan 0.000 0.455 158 C N -0.185 119.148 119.300 0.054 0.000 2.413 158 C HA -0.157 4.305 4.460 0.003 0.000 0.276 158 C C 2.524 177.574 174.990 0.099 0.000 1.236 158 C CA 0.949 60.026 59.018 0.099 0.000 1.735 158 C CB -0.978 26.860 27.740 0.163 0.000 2.031 158 C HN 0.520 nan 8.230 nan 0.000 0.474 159 I N 0.863 121.509 120.570 0.127 0.000 2.163 159 I HA -0.246 3.925 4.170 0.003 0.000 0.243 159 I C 2.403 178.575 176.117 0.092 0.000 1.085 159 I CA 1.723 63.104 61.300 0.134 0.000 1.347 159 I CB -0.448 37.680 38.000 0.214 0.000 1.044 159 I HN 0.352 nan 8.210 nan 0.000 0.408 160 L N 0.101 121.374 121.223 0.084 0.000 2.056 160 L HA -0.172 4.169 4.340 0.003 0.000 0.207 160 L C 2.296 179.143 176.870 -0.038 0.000 1.078 160 L CA 1.030 55.883 54.840 0.022 0.000 0.749 160 L CB -0.849 41.247 42.059 0.063 0.000 0.901 160 L HN 0.280 nan 8.230 nan 0.000 0.433 161 N N -0.053 118.649 118.700 0.003 0.000 2.069 161 N HA -0.228 4.513 4.740 0.003 0.000 0.191 161 N C 1.972 177.486 175.510 0.005 0.000 1.031 161 N CA 1.668 54.721 53.050 0.004 0.000 0.852 161 N CB -0.932 37.571 38.487 0.027 0.000 1.018 161 N HN 0.395 nan 8.380 nan 0.000 0.423 162 C N 0.799 120.113 119.300 0.023 0.000 2.388 162 C HA -0.200 4.262 4.460 0.003 0.000 0.277 162 C C 2.989 177.981 174.990 0.004 0.000 1.210 162 C CA 1.021 60.054 59.018 0.026 0.000 1.743 162 C CB -1.296 26.466 27.740 0.037 0.000 2.047 162 C HN 0.587 nan 8.230 nan 0.000 0.458 163 C N 0.672 119.952 119.300 -0.034 0.000 2.413 163 C HA -0.089 4.373 4.460 0.003 0.000 0.277 163 C C 2.650 177.540 174.990 -0.168 0.000 1.265 163 C CA 1.531 60.509 59.018 -0.067 0.000 1.752 163 C CB -1.407 26.026 27.740 -0.511 0.000 1.998 163 C HN 0.690 nan 8.230 nan 0.000 0.489 164 K N 0.592 120.871 120.400 -0.201 0.000 2.057 164 K HA -0.105 4.216 4.320 0.003 0.000 0.207 164 K C 1.924 178.524 176.600 -0.001 0.000 1.049 164 K CA 1.196 57.413 56.287 -0.115 0.000 0.931 164 K CB -0.315 32.141 32.500 -0.072 0.000 0.714 164 K HN 0.343 nan 8.250 nan 0.000 0.440 165 V N 1.842 121.773 119.914 0.028 0.000 2.295 165 V HA -0.261 3.861 4.120 0.003 0.000 0.246 165 V C 2.182 178.354 176.094 0.129 0.000 1.049 165 V CA 1.698 64.046 62.300 0.079 0.000 1.024 165 V CB -0.410 31.465 31.823 0.085 0.000 0.648 165 V HN 0.276 nan 8.190 nan 0.000 0.447 166 I N 0.367 121.005 120.570 0.112 0.000 2.151 166 I HA -0.282 3.890 4.170 0.003 0.000 0.243 166 I C 2.466 178.692 176.117 0.183 0.000 1.080 166 I CA 1.676 63.036 61.300 0.100 0.000 1.339 166 I CB -0.576 37.379 38.000 -0.075 0.000 1.039 166 I HN 0.385 nan 8.210 nan 0.000 0.409 167 N N 0.954 119.776 118.700 0.203 0.000 2.104 167 N HA -0.170 4.572 4.740 0.003 0.000 0.190 167 N C 1.578 177.189 175.510 0.168 0.000 1.024 167 N CA 1.321 54.490 53.050 0.197 0.000 0.853 167 N CB -0.484 38.068 38.487 0.108 0.000 1.008 167 N HN 0.389 nan 8.380 nan 0.000 0.424 168 N N 1.048 119.831 118.700 0.137 0.000 2.188 168 N HA -0.010 4.732 4.740 0.003 0.000 0.184 168 N C 1.920 177.524 175.510 0.157 0.000 1.018 168 N CA 0.429 53.554 53.050 0.125 0.000 0.858 168 N CB -0.309 38.235 38.487 0.094 0.000 0.989 168 N HN 0.283 nan 8.380 nan 0.000 0.426 169 L N 0.312 121.661 121.223 0.211 0.000 2.156 169 L HA -0.029 4.313 4.340 0.003 0.000 0.208 169 L C 2.137 179.199 176.870 0.320 0.000 1.095 169 L CA 0.543 55.542 54.840 0.264 0.000 0.770 169 L CB -0.357 41.940 42.059 0.397 0.000 0.914 169 L HN 0.108 nan 8.230 nan 0.000 0.439 170 L N -0.482 120.952 121.223 0.351 0.000 2.046 170 L HA -0.231 4.111 4.340 0.003 0.000 0.208 170 L C 2.557 179.649 176.870 0.369 0.000 1.077 170 L CA 1.194 56.290 54.840 0.427 0.000 0.747 170 L CB -0.411 41.846 42.059 0.331 0.000 0.896 170 L HN 0.244 nan 8.230 nan 0.000 0.432 171 L N -0.188 121.184 121.223 0.250 0.000 2.013 171 L HA -0.279 4.063 4.340 0.003 0.000 0.212 171 L C 2.406 179.351 176.870 0.125 0.000 1.073 171 L CA 1.341 56.289 54.840 0.180 0.000 0.753 171 L CB -0.567 41.569 42.059 0.129 0.000 0.890 171 L HN 0.368 nan 8.230 nan 0.000 0.432 172 N N -0.079 118.688 118.700 0.111 0.000 2.120 172 N HA -0.160 4.581 4.740 0.003 0.000 0.188 172 N C 1.803 177.323 175.510 0.017 0.000 1.024 172 N CA 1.518 54.603 53.050 0.058 0.000 0.852 172 N CB -0.403 38.118 38.487 0.057 0.000 1.003 172 N HN 0.348 nan 8.380 nan 0.000 0.424 173 A N 0.608 123.444 122.820 0.028 0.000 1.877 173 A HA -0.169 4.152 4.320 0.003 0.000 0.216 173 A C 2.419 179.861 177.584 -0.236 0.000 1.186 173 A CA 2.290 54.275 52.037 -0.088 0.000 0.620 173 A CB -0.956 18.024 19.000 -0.034 0.000 0.822 173 A HN 0.475 nan 8.150 nan 0.000 0.443 174 S N -0.003 115.575 115.700 -0.204 0.000 2.383 174 S HA -0.113 4.358 4.470 0.003 0.000 0.227 174 S C 1.890 176.431 174.600 -0.099 0.000 1.026 174 S CA 1.297 59.360 58.200 -0.229 0.000 0.981 174 S CB -0.798 62.414 63.200 0.020 0.000 0.818 174 S HN 0.450 nan 8.310 nan 0.000 0.472 175 I N 2.519 123.068 120.570 -0.035 0.000 2.151 175 I HA -0.212 3.960 4.170 0.003 0.000 0.243 175 I C 3.041 179.131 176.117 -0.046 0.000 1.080 175 I CA 1.527 62.813 61.300 -0.023 0.000 1.339 175 I CB -0.589 37.411 38.000 -0.000 0.000 1.039 175 I HN 0.469 nan 8.210 nan 0.000 0.409 176 A N -0.220 122.563 122.820 -0.062 0.000 2.066 176 A HA -0.114 4.208 4.320 0.003 0.000 0.218 176 A C 2.181 179.715 177.584 -0.084 0.000 1.157 176 A CA 1.594 53.593 52.037 -0.065 0.000 0.670 176 A CB -0.442 18.520 19.000 -0.062 0.000 0.804 176 A HN 0.513 nan 8.150 nan 0.000 0.453 177 S N -1.219 114.406 115.700 -0.125 0.000 2.568 177 S HA 0.130 4.602 4.470 0.003 0.000 0.232 177 S C 0.422 174.961 174.600 -0.102 0.000 0.975 177 S CA 0.072 58.194 58.200 -0.130 0.000 0.949 177 S CB -0.603 62.476 63.200 -0.201 0.000 0.829 177 S HN 0.475 nan 8.310 nan 0.000 0.479 178 N N 1.939 120.593 118.700 -0.077 0.000 2.686 178 N HA -0.125 4.617 4.740 0.003 0.000 0.261 178 N C -0.782 174.706 175.510 -0.038 0.000 1.001 178 N CA 0.888 53.911 53.050 -0.044 0.000 0.764 178 N CB -0.420 38.050 38.487 -0.028 0.000 0.898 178 N HN 0.669 nan 8.380 nan 0.000 0.544 179 E N 0.159 120.329 120.200 -0.049 0.000 2.303 179 E HA 0.269 4.621 4.350 0.003 0.000 0.254 179 E C -0.013 176.622 176.600 0.059 0.000 0.979 179 E CA -0.771 55.625 56.400 -0.007 0.000 0.843 179 E CB 0.763 30.417 29.700 -0.075 0.000 1.245 179 E HN 0.276 nan 8.360 nan 0.000 0.413 180 N N -0.356 118.412 118.700 0.113 0.000 2.415 180 N HA 0.163 4.904 4.740 0.003 0.000 0.248 180 N C -0.771 174.851 175.510 0.186 0.000 1.271 180 N CA 0.094 53.219 53.050 0.124 0.000 0.913 180 N CB 0.582 39.138 38.487 0.116 0.000 1.129 180 N HN 0.491 nan 8.380 nan 0.000 0.444 181 A N 2.289 125.191 122.820 0.137 0.000 2.511 181 A HA 0.242 4.564 4.320 0.003 0.000 0.242 181 A C -2.003 175.676 177.584 0.157 0.000 1.069 181 A CA -0.836 51.290 52.037 0.149 0.000 0.763 181 A CB -0.445 18.609 19.000 0.090 0.000 1.001 181 A HN 0.608 nan 8.150 nan 0.000 0.498 182 P HA 0.401 nan 4.420 nan 0.000 0.275 182 P C 0.294 177.599 177.300 0.008 0.000 1.228 182 P CA 0.201 63.318 63.100 0.027 0.000 0.786 182 P CB 1.358 33.072 31.700 0.024 0.000 0.927 183 G N -0.038 108.738 108.800 -0.041 0.000 3.217 183 G HA2 0.468 4.430 3.960 0.003 0.000 0.213 183 G HA3 0.468 4.430 3.960 0.003 0.000 0.213 183 G C 0.861 175.786 174.900 0.043 0.000 1.294 183 G CA -0.057 45.044 45.100 0.001 0.000 0.987 183 G HN 0.388 nan 8.290 nan 0.000 0.584 184 A N -0.312 122.551 122.820 0.073 0.000 1.978 184 A HA -0.034 4.288 4.320 0.003 0.000 0.220 184 A C 1.846 179.460 177.584 0.050 0.000 1.170 184 A CA 2.312 54.430 52.037 0.135 0.000 0.636 184 A CB -0.572 18.512 19.000 0.140 0.000 0.810 184 A HN 0.491 nan 8.150 nan 0.000 0.448 185 D N -0.360 120.029 120.400 -0.018 0.000 2.182 185 D HA -0.138 4.504 4.640 0.003 0.000 0.201 185 D C 1.768 177.985 176.300 -0.139 0.000 0.986 185 D CA 1.648 55.605 54.000 -0.072 0.000 0.847 185 D CB -0.144 40.612 40.800 -0.073 0.000 0.942 185 D HN 0.573 nan 8.370 nan 0.000 0.467 186 E N -0.505 119.584 120.200 -0.185 0.000 2.102 186 E HA 0.035 4.386 4.350 0.003 0.000 0.190 186 E C 1.655 178.138 176.600 -0.194 0.000 0.971 186 E CA 0.022 56.233 56.400 -0.315 0.000 0.821 186 E CB -0.323 29.019 29.700 -0.596 0.000 0.777 186 E HN 0.209 nan 8.360 nan 0.000 0.460 187 F N 0.707 120.551 119.950 -0.177 0.000 2.084 187 F HA -0.113 4.416 4.527 0.002 0.000 0.296 187 F C 1.916 177.627 175.800 -0.149 0.000 1.111 187 F CA 0.853 58.780 58.000 -0.121 0.000 1.224 187 F CB -0.249 38.769 39.000 0.029 0.000 0.991 187 F HN 0.065 nan 8.300 nan 0.000 0.471 188 L N 1.342 122.507 121.223 -0.096 0.000 1.989 188 L HA -0.067 4.275 4.340 0.003 0.000 0.211 188 L C -0.797 175.857 176.870 -0.360 0.000 1.071 188 L CA 2.201 56.912 54.840 -0.215 0.000 0.749 188 L CB -2.019 39.991 42.059 -0.082 0.000 0.890 188 L HN -0.009 nan 8.230 nan 0.000 0.431 189 P HA -0.146 nan 4.420 nan 0.000 0.216 189 P C 2.058 179.143 177.300 -0.359 0.000 1.150 189 P CA 1.441 64.344 63.100 -0.328 0.000 0.843 189 P CB -0.037 31.508 31.700 -0.258 0.000 0.787 190 V N -0.685 118.927 119.914 -0.503 0.000 2.379 190 V HA -0.184 3.938 4.120 0.003 0.000 0.245 190 V C 2.371 178.084 176.094 -0.635 0.000 1.044 190 V CA 1.344 63.207 62.300 -0.729 0.000 1.036 190 V CB -1.184 30.030 31.823 -1.015 0.000 0.664 190 V HN 0.050 nan 8.190 nan 0.000 0.453 191 L N 0.094 120.893 121.223 -0.707 0.000 2.046 191 L HA -0.140 4.202 4.340 0.003 0.000 0.208 191 L C 2.171 178.856 176.870 -0.309 0.000 1.077 191 L CA 1.882 56.380 54.840 -0.569 0.000 0.747 191 L CB -0.506 41.131 42.059 -0.703 0.000 0.896 191 L HN 0.217 nan 8.230 nan 0.000 0.432 192 I N -1.579 118.825 120.570 -0.277 0.000 2.127 192 I HA -0.372 3.800 4.170 0.003 0.000 0.241 192 I C 2.420 178.484 176.117 -0.089 0.000 1.075 192 I CA 1.950 63.154 61.300 -0.159 0.000 1.334 192 I CB -0.566 37.306 38.000 -0.213 0.000 1.040 192 I HN 0.351 nan 8.210 nan 0.000 0.405 193 Y N 1.316 121.485 120.300 -0.220 0.000 2.128 193 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 193 Y C 2.500 178.343 175.900 -0.094 0.000 1.154 193 Y CA 1.748 59.766 58.100 -0.137 0.000 1.149 193 Y CB -0.380 37.992 38.460 -0.147 0.000 0.976 193 Y HN -0.142 nan 8.280 nan 0.000 0.505 194 V N -0.443 119.448 119.914 -0.039 0.000 2.392 194 V HA -0.345 3.777 4.120 0.003 0.000 0.249 194 V C 2.234 178.274 176.094 -0.089 0.000 1.059 194 V CA 2.441 64.713 62.300 -0.046 0.000 1.051 194 V CB -1.048 30.729 31.823 -0.077 0.000 0.658 194 V HN 0.506 nan 8.190 nan 0.000 0.455 195 T N 0.036 114.530 114.554 -0.101 0.000 2.737 195 T HA -0.054 4.297 4.350 0.003 0.000 0.265 195 T C 1.834 176.480 174.700 -0.089 0.000 1.038 195 T CA 1.550 63.609 62.100 -0.069 0.000 1.144 195 T CB -0.227 68.609 68.868 -0.053 0.000 0.866 195 T HN 0.330 nan 8.240 nan 0.000 0.434 196 I N 0.821 121.312 120.570 -0.132 0.000 2.163 196 I HA -0.204 3.968 4.170 0.003 0.000 0.243 196 I C 2.539 178.527 176.117 -0.215 0.000 1.085 196 I CA 1.130 62.326 61.300 -0.174 0.000 1.347 196 I CB -0.244 37.635 38.000 -0.201 0.000 1.044 196 I HN 0.050 nan 8.210 nan 0.000 0.408 197 K N 0.896 121.131 120.400 -0.274 0.000 2.057 197 K HA -0.073 4.249 4.320 0.003 0.000 0.207 197 K C 2.149 178.677 176.600 -0.119 0.000 1.049 197 K CA 1.623 57.772 56.287 -0.230 0.000 0.931 197 K CB -0.721 31.619 32.500 -0.266 0.000 0.714 197 K HN 0.347 nan 8.250 nan 0.000 0.440 198 A N 1.392 124.164 122.820 -0.079 0.000 1.968 198 A HA -0.139 4.183 4.320 0.003 0.000 0.217 198 A C 0.778 178.349 177.584 -0.022 0.000 1.169 198 A CA 0.783 52.805 52.037 -0.026 0.000 0.638 198 A CB -0.601 18.402 19.000 0.004 0.000 0.812 198 A HN 0.468 nan 8.150 nan 0.000 0.446 199 N N -0.397 118.269 118.700 -0.056 0.000 2.696 199 N HA -0.110 4.632 4.740 0.003 0.000 0.271 199 N C -2.774 172.776 175.510 0.065 0.000 0.997 199 N CA 0.727 53.745 53.050 -0.053 0.000 0.801 199 N CB -0.791 37.575 38.487 -0.202 0.000 0.913 199 N HN 0.253 nan 8.380 nan 0.000 0.557 200 P HA 0.242 nan 4.420 nan 0.000 0.276 200 P C -2.381 175.043 177.300 0.207 0.000 1.235 200 P CA -1.022 62.161 63.100 0.139 0.000 0.772 200 P CB 0.364 32.138 31.700 0.122 0.000 0.871 201 P HA -0.017 nan 4.420 nan 0.000 0.265 201 P C -0.107 177.320 177.300 0.211 0.000 1.187 201 P CA 0.484 63.719 63.100 0.226 0.000 0.766 201 P CB 0.099 31.878 31.700 0.132 0.000 0.820 202 Q N -0.536 119.382 119.800 0.196 0.000 2.468 202 Q HA -0.224 4.118 4.340 0.003 0.000 0.289 202 Q C 0.581 176.706 176.000 0.210 0.000 1.299 202 Q CA -0.119 55.799 55.803 0.192 0.000 0.838 202 Q CB -1.693 27.206 28.738 0.269 0.000 1.195 202 Q HN 0.380 nan 8.270 nan 0.000 0.456 203 L N -0.677 120.665 121.223 0.197 0.000 2.056 203 L HA -0.139 4.203 4.340 0.003 0.000 0.207 203 L C 2.176 179.143 176.870 0.161 0.000 1.078 203 L CA 2.707 57.653 54.840 0.178 0.000 0.749 203 L CB -0.310 41.838 42.059 0.147 0.000 0.901 203 L HN 0.515 nan 8.230 nan 0.000 0.433 204 H N -1.029 118.080 119.070 0.065 0.000 2.319 204 H HA -0.149 4.409 4.556 0.003 0.000 0.299 204 H C 2.199 177.540 175.328 0.022 0.000 1.092 204 H CA 2.230 58.299 56.048 0.035 0.000 1.302 204 H CB -0.154 29.617 29.762 0.014 0.000 1.373 204 H HN 0.405 nan 8.280 nan 0.000 0.497 205 S N -0.013 115.665 115.700 -0.038 0.000 2.383 205 S HA -0.130 4.342 4.470 0.003 0.000 0.227 205 S C 1.973 176.500 174.600 -0.121 0.000 1.026 205 S CA 0.896 58.940 58.200 -0.261 0.000 0.981 205 S CB -0.183 62.671 63.200 -0.576 0.000 0.818 205 S HN 0.527 nan 8.310 nan 0.000 0.472 206 N N 1.584 120.375 118.700 0.151 0.000 2.120 206 N HA -0.011 4.731 4.740 0.003 0.000 0.188 206 N C 1.666 177.417 175.510 0.401 0.000 1.024 206 N CA 1.001 54.311 53.050 0.433 0.000 0.852 206 N CB -0.364 38.364 38.487 0.401 0.000 1.003 206 N HN 0.369 nan 8.380 nan 0.000 0.424 207 L N 0.611 121.984 121.223 0.249 0.000 2.072 207 L HA -0.049 4.293 4.340 0.003 0.000 0.205 207 L C 2.407 179.465 176.870 0.313 0.000 1.079 207 L CA 0.547 55.564 54.840 0.295 0.000 0.752 207 L CB -0.481 41.609 42.059 0.052 0.000 0.906 207 L HN 0.101 nan 8.230 nan 0.000 0.436 208 L N -1.016 120.262 121.223 0.093 0.000 2.012 208 L HA -0.291 4.051 4.340 0.003 0.000 0.210 208 L C 2.721 179.707 176.870 0.192 0.000 1.073 208 L CA 1.603 56.480 54.840 0.061 0.000 0.748 208 L CB -0.578 41.410 42.059 -0.119 0.000 0.891 208 L HN 0.210 nan 8.230 nan 0.000 0.431 209 Y N 0.560 120.955 120.300 0.159 0.000 2.165 209 Y HA -0.284 4.268 4.550 0.003 0.000 0.286 209 Y C 2.335 178.440 175.900 0.343 0.000 1.155 209 Y CA 1.672 59.980 58.100 0.346 0.000 1.164 209 Y CB -0.173 38.551 38.460 0.440 0.000 0.978 209 Y HN 0.048 nan 8.280 nan 0.000 0.513 210 I N 0.056 120.806 120.570 0.300 0.000 2.202 210 I HA -0.339 3.833 4.170 0.003 0.000 0.242 210 I C 2.621 178.671 176.117 -0.112 0.000 1.091 210 I CA 1.795 63.136 61.300 0.068 0.000 1.368 210 I CB -0.534 37.541 38.000 0.125 0.000 1.058 210 I HN 0.298 nan 8.210 nan 0.000 0.410 211 Q N 0.918 120.714 119.800 -0.006 0.000 2.096 211 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 211 Q C 2.344 178.267 176.000 -0.128 0.000 0.982 211 Q CA 1.798 57.568 55.803 -0.056 0.000 0.850 211 Q CB 0.067 28.915 28.738 0.184 0.000 0.901 211 Q HN 0.407 nan 8.270 nan 0.000 0.422 212 R N -1.630 118.756 120.500 -0.190 0.000 2.093 212 R HA -0.058 4.284 4.340 0.003 0.000 0.224 212 R C 1.162 177.085 176.300 -0.628 0.000 1.101 212 R CA 1.265 57.080 56.100 -0.475 0.000 0.979 212 R CB 0.198 30.051 30.300 -0.744 0.000 0.877 212 R HN 0.354 nan 8.270 nan 0.000 0.441 213 Y N -0.684 119.538 120.300 -0.130 0.000 2.453 213 Y HA 0.217 4.768 4.550 0.003 0.000 0.247 213 Y C 0.503 176.395 175.900 -0.014 0.000 1.124 213 Y CA -0.858 57.171 58.100 -0.118 0.000 1.243 213 Y CB 0.531 38.786 38.460 -0.341 0.000 1.213 213 Y HN -0.171 nan 8.280 nan 0.000 0.523 214 R N 2.322 122.826 120.500 0.007 0.000 2.537 214 R HA 0.120 4.462 4.340 0.003 0.000 0.280 214 R C -0.206 176.111 176.300 0.027 0.000 1.058 214 R CA -0.230 55.862 56.100 -0.014 0.000 1.057 214 R CB 0.321 30.551 30.300 -0.116 0.000 0.973 214 R HN 0.076 nan 8.270 nan 0.000 0.438 215 R N 3.490 123.988 120.500 -0.002 0.000 2.486 215 R HA -0.148 4.194 4.340 0.003 0.000 0.304 215 R C 0.972 177.269 176.300 -0.005 0.000 0.913 215 R CA 1.127 57.226 56.100 -0.002 0.000 1.124 215 R CB 0.133 30.344 30.300 -0.148 0.000 0.891 215 R HN 0.885 nan 8.270 nan 0.000 0.410 216 E N 2.229 122.447 120.200 0.031 0.000 2.209 216 E HA -0.211 4.141 4.350 0.003 0.000 0.196 216 E C 1.225 177.813 176.600 -0.021 0.000 0.993 216 E CA 1.785 58.181 56.400 -0.006 0.000 0.819 216 E CB 0.093 29.795 29.700 0.004 0.000 0.745 216 E HN 0.623 nan 8.360 nan 0.000 0.477 217 S N -0.314 115.373 115.700 -0.020 0.000 2.515 217 S HA 0.029 4.501 4.470 0.003 0.000 0.231 217 S C 1.500 176.080 174.600 -0.033 0.000 0.987 217 S CA 0.209 58.394 58.200 -0.026 0.000 0.936 217 S CB 0.141 63.326 63.200 -0.026 0.000 0.766 217 S HN 0.119 nan 8.310 nan 0.000 0.528 218 K N 0.442 120.815 120.400 -0.045 0.000 2.352 218 K HA 0.338 4.660 4.320 0.003 0.000 0.194 218 K C 0.239 176.808 176.600 -0.052 0.000 1.038 218 K CA -0.064 56.194 56.287 -0.048 0.000 1.023 218 K CB -0.387 32.076 32.500 -0.062 0.000 0.840 218 K HN 0.339 nan 8.250 nan 0.000 0.519 219 L N 2.727 123.909 121.223 -0.068 0.000 2.480 219 L HA 0.120 4.462 4.340 0.003 0.000 0.243 219 L C -0.390 176.459 176.870 -0.035 0.000 1.315 219 L CA -0.492 54.296 54.840 -0.086 0.000 1.231 219 L CB -0.517 41.446 42.059 -0.159 0.000 1.444 219 L HN -0.105 nan 8.230 nan 0.000 0.409 220 V N -0.575 119.331 119.914 -0.012 0.000 3.181 220 V HA 1.047 5.169 4.120 0.003 0.000 0.308 220 V C 0.564 176.668 176.094 0.017 0.000 1.214 220 V CA -0.207 62.095 62.300 0.003 0.000 1.053 220 V CB 0.966 32.786 31.823 -0.006 0.000 1.069 220 V HN 0.678 nan 8.190 nan 0.000 0.441 221 G N 0.510 109.317 108.800 0.012 0.000 2.564 221 G HA2 -0.301 3.661 3.960 0.003 0.000 0.273 221 G HA3 -0.301 3.661 3.960 0.003 0.000 0.273 221 G C 0.733 175.643 174.900 0.017 0.000 1.242 221 G CA 1.129 46.232 45.100 0.004 0.000 0.951 221 G HN 1.388 nan 8.290 nan 0.000 0.564 222 E N 0.171 120.377 120.200 0.010 0.000 2.085 222 E HA -0.079 4.273 4.350 0.003 0.000 0.194 222 E C 3.014 179.698 176.600 0.140 0.000 0.994 222 E CA 1.912 58.324 56.400 0.020 0.000 0.801 222 E CB -0.450 29.294 29.700 0.073 0.000 0.743 222 E HN 0.934 nan 8.360 nan 0.000 0.453 223 A N 1.229 124.141 122.820 0.153 0.000 1.903 223 A HA -0.245 4.077 4.320 0.003 0.000 0.219 223 A C 2.372 180.069 177.584 0.188 0.000 1.191 223 A CA 2.302 54.447 52.037 0.179 0.000 0.638 223 A CB -0.849 18.205 19.000 0.090 0.000 0.823 223 A HN 0.420 nan 8.150 nan 0.000 0.451 224 A N -2.198 120.698 122.820 0.126 0.000 1.968 224 A HA 0.024 4.345 4.320 0.003 0.000 0.217 224 A C 2.081 179.756 177.584 0.151 0.000 1.169 224 A CA 1.475 53.601 52.037 0.147 0.000 0.638 224 A CB -0.668 18.385 19.000 0.089 0.000 0.812 224 A HN 0.733 nan 8.150 nan 0.000 0.446 225 Y N -0.358 119.903 120.300 -0.065 0.000 2.114 225 Y HA -0.213 4.339 4.550 0.003 0.000 0.284 225 Y C 1.896 177.675 175.900 -0.202 0.000 1.143 225 Y CA 1.986 59.956 58.100 -0.215 0.000 1.135 225 Y CB -0.521 37.676 38.460 -0.439 0.000 0.980 225 Y HN 0.295 nan 8.280 nan 0.000 0.499 226 F N -1.525 118.448 119.950 0.038 0.000 2.234 226 F HA -0.184 4.345 4.527 0.003 0.000 0.299 226 F C 2.189 178.023 175.800 0.056 0.000 1.087 226 F CA 1.087 59.079 58.000 -0.013 0.000 1.340 226 F CB -0.660 38.387 39.000 0.078 0.000 1.031 226 F HN 0.137 nan 8.300 nan 0.000 0.500 227 F N 1.262 121.295 119.950 0.138 0.000 2.102 227 F HA -0.224 4.304 4.527 0.003 0.000 0.298 227 F C 2.444 178.259 175.800 0.026 0.000 1.105 227 F CA 1.974 60.028 58.000 0.088 0.000 1.239 227 F CB -0.992 38.052 39.000 0.074 0.000 0.991 227 F HN -0.198 nan 8.300 nan 0.000 0.474 228 T N 0.669 115.217 114.554 -0.010 0.000 2.759 228 T HA -0.220 4.132 4.350 0.003 0.000 0.269 228 T C 1.860 176.444 174.700 -0.193 0.000 1.042 228 T CA 1.600 63.620 62.100 -0.133 0.000 1.140 228 T CB -0.454 68.353 68.868 -0.101 0.000 0.864 228 T HN 0.374 nan 8.240 nan 0.000 0.455 229 N N 0.770 119.351 118.700 -0.199 0.000 2.084 229 N HA -0.012 4.730 4.740 0.003 0.000 0.190 229 N C 1.977 177.453 175.510 -0.057 0.000 1.030 229 N CA 1.090 54.082 53.050 -0.096 0.000 0.849 229 N CB -0.229 38.320 38.487 0.102 0.000 1.012 229 N HN 0.340 nan 8.380 nan 0.000 0.423 230 I N 1.431 121.964 120.570 -0.061 0.000 2.315 230 I HA -0.196 3.976 4.170 0.003 0.000 0.248 230 I C 2.050 178.060 176.117 -0.179 0.000 1.117 230 I CA 0.648 61.889 61.300 -0.099 0.000 1.404 230 I CB 0.074 38.043 38.000 -0.051 0.000 1.071 230 I HN 0.083 nan 8.210 nan 0.000 0.419 231 L N 0.224 121.255 121.223 -0.320 0.000 2.042 231 L HA -0.242 4.100 4.340 0.003 0.000 0.210 231 L C 2.765 179.566 176.870 -0.115 0.000 1.076 231 L CA 1.796 56.479 54.840 -0.262 0.000 0.749 231 L CB -0.746 41.112 42.059 -0.334 0.000 0.893 231 L HN 0.396 nan 8.230 nan 0.000 0.432 232 S N -0.224 115.418 115.700 -0.097 0.000 2.387 232 S HA -0.089 4.383 4.470 0.003 0.000 0.226 232 S C 2.188 176.792 174.600 0.007 0.000 1.026 232 S CA 0.637 58.815 58.200 -0.035 0.000 0.972 232 S CB -0.331 62.841 63.200 -0.047 0.000 0.814 232 S HN 0.323 nan 8.310 nan 0.000 0.477 233 A N 2.098 124.901 122.820 -0.027 0.000 1.883 233 A HA -0.171 4.151 4.320 0.003 0.000 0.217 233 A C 2.213 179.833 177.584 0.060 0.000 1.186 233 A CA 1.808 53.845 52.037 -0.001 0.000 0.624 233 A CB -1.146 17.820 19.000 -0.058 0.000 0.822 233 A HN 0.712 nan 8.150 nan 0.000 0.444 234 E N -0.347 119.866 120.200 0.022 0.000 2.065 234 E HA -0.253 4.099 4.350 0.003 0.000 0.201 234 E C 2.272 178.910 176.600 0.063 0.000 1.016 234 E CA 1.688 58.113 56.400 0.042 0.000 0.818 234 E CB -0.264 29.452 29.700 0.027 0.000 0.749 234 E HN 0.553 nan 8.360 nan 0.000 0.453 235 S N -0.702 115.033 115.700 0.059 0.000 2.370 235 S HA -0.197 4.275 4.470 0.003 0.000 0.226 235 S C 1.733 176.372 174.600 0.066 0.000 1.033 235 S CA 1.398 59.631 58.200 0.055 0.000 1.011 235 S CB -0.517 62.712 63.200 0.048 0.000 0.852 235 S HN 0.447 nan 8.310 nan 0.000 0.457 236 F N 1.532 121.465 119.950 -0.027 0.000 2.113 236 F HA 0.038 4.567 4.527 0.004 0.000 0.297 236 F C 1.850 177.636 175.800 -0.023 0.000 1.103 236 F CA 1.535 59.518 58.000 -0.028 0.000 1.248 236 F CB -0.327 38.651 39.000 -0.036 0.000 0.999 236 F HN 0.216 nan 8.300 nan 0.000 0.475 237 I N -0.545 120.106 120.570 0.134 0.000 2.179 237 I HA -0.321 3.851 4.170 0.003 0.000 0.242 237 I C 2.745 178.839 176.117 -0.039 0.000 1.088 237 I CA 1.514 62.846 61.300 0.053 0.000 1.357 237 I CB -0.847 37.199 38.000 0.077 0.000 1.051 237 I HN 0.236 nan 8.210 nan 0.000 0.409 238 S N 1.193 116.881 115.700 -0.021 0.000 2.392 238 S HA -0.217 4.255 4.470 0.003 0.000 0.232 238 S C 1.600 176.154 174.600 -0.076 0.000 1.041 238 S CA 1.881 60.061 58.200 -0.033 0.000 1.026 238 S CB -0.334 62.857 63.200 -0.014 0.000 0.845 238 S HN 0.447 nan 8.310 nan 0.000 0.465 239 N N 0.667 119.278 118.700 -0.149 0.000 2.230 239 N HA 0.290 5.032 4.740 0.003 0.000 0.202 239 N C -0.220 175.120 175.510 -0.283 0.000 1.119 239 N CA -0.045 52.889 53.050 -0.193 0.000 0.851 239 N CB 0.117 38.487 38.487 -0.194 0.000 0.990 239 N HN 0.478 nan 8.380 nan 0.000 0.497 240 I N 2.574 122.971 120.570 -0.287 0.000 2.683 240 I HA -0.140 4.032 4.170 0.003 0.000 0.286 240 I C 0.246 176.243 176.117 -0.200 0.000 1.175 240 I CA 0.626 61.752 61.300 -0.289 0.000 1.429 240 I CB 0.306 38.237 38.000 -0.115 0.000 1.371 240 I HN 0.158 nan 8.210 nan 0.000 0.569 241 D N 4.540 124.698 120.400 -0.403 0.000 2.812 241 D HA 0.414 5.056 4.640 0.003 0.000 0.318 241 D C 0.418 176.052 176.300 -1.110 0.000 1.234 241 D CA -0.370 53.170 54.000 -0.767 0.000 0.989 241 D CB 0.634 41.181 40.800 -0.421 0.000 1.442 241 D HN 0.315 nan 8.370 nan 0.000 0.537 242 A N -0.087 121.983 122.820 -1.250 0.000 1.883 242 A HA -0.207 4.115 4.320 0.003 0.000 0.217 242 A C 1.941 179.346 177.584 -0.298 0.000 1.186 242 A CA 2.578 54.173 52.037 -0.736 0.000 0.624 242 A CB -0.914 17.889 19.000 -0.327 0.000 0.822 242 A HN 0.619 nan 8.150 nan 0.000 0.444 243 K N 0.321 120.576 120.400 -0.241 0.000 2.057 243 K HA -0.150 4.172 4.320 0.003 0.000 0.207 243 K C 2.082 178.631 176.600 -0.085 0.000 1.049 243 K CA 1.913 58.127 56.287 -0.121 0.000 0.931 243 K CB -0.243 32.196 32.500 -0.103 0.000 0.714 243 K HN 0.574 nan 8.250 nan 0.000 0.440 244 S N 0.520 116.133 115.700 -0.145 0.000 2.555 244 S HA -0.052 4.420 4.470 0.003 0.000 0.230 244 S C 1.509 176.165 174.600 0.093 0.000 0.978 244 S CA 0.629 58.782 58.200 -0.078 0.000 0.934 244 S CB -0.548 62.452 63.200 -0.333 0.000 0.766 244 S HN 0.543 nan 8.310 nan 0.000 0.533 245 I N -3.492 117.106 120.570 0.046 0.000 3.966 245 I HA 0.483 4.654 4.170 0.003 0.000 0.324 245 I C -0.052 176.140 176.117 0.126 0.000 1.517 245 I CA -0.662 60.728 61.300 0.150 0.000 1.117 245 I CB -0.034 38.086 38.000 0.199 0.000 1.190 245 I HN 0.020 nan 8.210 nan 0.000 0.466 246 S N 1.648 117.392 115.700 0.073 0.000 3.631 246 S HA -0.111 4.361 4.470 0.003 0.000 0.366 246 S C -0.069 174.585 174.600 0.091 0.000 0.993 246 S CA 0.624 58.864 58.200 0.067 0.000 1.167 246 S CB -1.661 61.582 63.200 0.072 0.000 0.909 246 S HN 0.542 nan 8.310 nan 0.000 0.478 247 L N 0.754 122.036 121.223 0.098 0.000 2.342 247 L HA 0.481 4.823 4.340 0.003 0.000 0.271 247 L C 0.389 177.314 176.870 0.092 0.000 1.008 247 L CA -1.112 53.810 54.840 0.137 0.000 0.818 247 L CB 1.058 43.278 42.059 0.268 0.000 1.296 247 L HN 0.072 nan 8.230 nan 0.000 0.427 248 D N 1.326 121.777 120.400 0.084 0.000 2.472 248 D HA -0.067 4.575 4.640 0.003 0.000 0.237 248 D C 0.818 177.171 176.300 0.088 0.000 1.141 248 D CA 0.294 54.332 54.000 0.063 0.000 0.875 248 D CB 1.222 42.052 40.800 0.049 0.000 1.192 248 D HN 0.492 nan 8.370 nan 0.000 0.450 249 E N 2.166 122.402 120.200 0.060 0.000 2.048 249 E HA -0.236 4.115 4.350 0.003 0.000 0.202 249 E C 1.814 178.475 176.600 0.103 0.000 1.021 249 E CA 2.078 58.525 56.400 0.078 0.000 0.825 249 E CB -0.313 29.410 29.700 0.039 0.000 0.756 249 E HN 0.541 nan 8.360 nan 0.000 0.454 250 A N 0.381 123.234 122.820 0.055 0.000 1.940 250 A HA -0.241 4.081 4.320 0.003 0.000 0.219 250 A C 2.217 179.808 177.584 0.012 0.000 1.176 250 A CA 1.920 53.974 52.037 0.029 0.000 0.631 250 A CB -0.618 18.389 19.000 0.013 0.000 0.814 250 A HN 0.396 nan 8.150 nan 0.000 0.446 251 E N -1.565 118.651 120.200 0.026 0.000 2.107 251 E HA -0.148 4.204 4.350 0.003 0.000 0.191 251 E C 1.736 178.304 176.600 -0.052 0.000 0.982 251 E CA 0.973 57.366 56.400 -0.012 0.000 0.809 251 E CB -0.195 29.517 29.700 0.020 0.000 0.756 251 E HN 0.625 nan 8.360 nan 0.000 0.459 252 F N 1.892 121.786 119.950 -0.094 0.000 2.102 252 F HA -0.187 4.342 4.527 0.003 0.000 0.298 252 F C 2.258 177.956 175.800 -0.170 0.000 1.105 252 F CA 2.006 59.941 58.000 -0.109 0.000 1.239 252 F CB -0.148 38.857 39.000 0.008 0.000 0.991 252 F HN -0.004 nan 8.300 nan 0.000 0.474 253 E N 0.879 121.051 120.200 -0.047 0.000 2.072 253 E HA -0.223 4.129 4.350 0.003 0.000 0.191 253 E C 2.295 178.768 176.600 -0.212 0.000 0.985 253 E CA 1.629 57.953 56.400 -0.126 0.000 0.801 253 E CB -0.444 29.264 29.700 0.012 0.000 0.750 253 E HN 0.396 nan 8.360 nan 0.000 0.452 254 K N 0.355 120.648 120.400 -0.179 0.000 2.032 254 K HA -0.232 4.090 4.320 0.003 0.000 0.209 254 K C 1.673 178.093 176.600 -0.300 0.000 1.048 254 K CA 1.713 57.889 56.287 -0.185 0.000 0.927 254 K CB -0.338 32.082 32.500 -0.132 0.000 0.712 254 K HN 0.131 nan 8.250 nan 0.000 0.441 255 N N 0.653 119.052 118.700 -0.502 0.000 2.069 255 N HA -0.141 4.601 4.740 0.003 0.000 0.191 255 N C 1.903 176.973 175.510 -0.733 0.000 1.031 255 N CA 1.507 54.057 53.050 -0.833 0.000 0.852 255 N CB -0.217 37.245 38.487 -1.709 0.000 1.018 255 N HN 0.298 nan 8.380 nan 0.000 0.423 256 M N 1.097 120.288 119.600 -0.682 0.000 2.159 256 M HA -0.070 4.412 4.480 0.003 0.000 0.263 256 M C 1.699 177.887 176.300 -0.187 0.000 1.063 256 M CA 1.132 56.221 55.300 -0.351 0.000 1.110 256 M CB -0.748 31.618 32.600 -0.390 0.000 1.374 256 M HN 0.091 nan 8.290 nan 0.000 0.411 257 E N 0.132 120.219 120.200 -0.189 0.000 2.047 257 E HA -0.081 4.271 4.350 0.003 0.000 0.191 257 E C 2.170 178.716 176.600 -0.090 0.000 0.987 257 E CA 1.113 57.446 56.400 -0.112 0.000 0.799 257 E CB -0.341 29.301 29.700 -0.098 0.000 0.752 257 E HN 0.384 nan 8.360 nan 0.000 0.449 258 S N 0.896 116.527 115.700 -0.114 0.000 2.399 258 S HA -0.129 4.343 4.470 0.003 0.000 0.231 258 S C 1.984 176.558 174.600 -0.042 0.000 1.022 258 S CA 0.970 59.123 58.200 -0.077 0.000 0.983 258 S CB -0.100 63.043 63.200 -0.094 0.000 0.803 258 S HN 0.386 nan 8.310 nan 0.000 0.480 259 A N 1.941 124.738 122.820 -0.039 0.000 1.898 259 A HA -0.061 4.261 4.320 0.003 0.000 0.216 259 A C 2.137 179.724 177.584 0.005 0.000 1.181 259 A CA 1.028 53.075 52.037 0.017 0.000 0.620 259 A CB -0.400 18.650 19.000 0.084 0.000 0.819 259 A HN 0.419 nan 8.150 nan 0.000 0.442 260 R N -0.357 120.137 120.500 -0.010 0.000 2.081 260 R HA -0.086 4.255 4.340 0.003 0.000 0.235 260 R C 2.410 178.709 176.300 -0.002 0.000 1.131 260 R CA 1.240 57.338 56.100 -0.003 0.000 0.960 260 R CB -0.506 29.788 30.300 -0.010 0.000 0.856 260 R HN 0.491 nan 8.270 nan 0.000 0.436 261 A N 1.299 124.113 122.820 -0.011 0.000 2.019 261 A HA -0.124 4.198 4.320 0.003 0.000 0.219 261 A C 1.448 179.032 177.584 -0.001 0.000 1.164 261 A CA 0.634 52.666 52.037 -0.008 0.000 0.644 261 A CB -0.299 18.692 19.000 -0.016 0.000 0.805 261 A HN 0.159 nan 8.150 nan 0.000 0.449 262 R N 0.000 120.501 120.500 0.001 0.000 2.786 262 R HA 0.000 4.342 4.340 0.003 0.000 0.208 262 R CA 0.000 56.104 56.100 0.007 0.000 0.921 262 R CB 0.000 30.306 30.300 0.010 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535