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 1mtp_1_A DATA FIRST_RESID 5 DATA SEQUENCE GGFLRDDHLE FALHLHRRLA EAVPDGEVIW SPYSVACALG VLAAGARATT DATA SEQUENCE RTELTTLLGT DPAPLLAALD RAVTDSPDLA SRTVLWVSAD VPVRSSFRAT DATA SEQUENCE MHDRPDSDVR TADFRTNPEG VRATVNADIA DATRGMIREL LPQGAVTPDL DATA SEQUENCE RAILTNALWA KARWTTPFEA HLTREGTFRT PRGPKRVPFM HRTKTMPYAT DATA SEQUENCE ARGWRMVTLH AHDELAVDVL LPPGTNAAAV PTAPLLTALH RRSASTSVEL DATA SEQUENCE ALPRFELTQP HQLVEVLAEA GVRTLFTASA DLSGISTVPL YVDTVIHQAR DATA SEQUENCE LRVDERGAEG AAATAAMMLL 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.730 174.900 -0.284 0.000 0.946 5 G CA 0.000 45.001 45.100 -0.166 0.000 0.502 6 G N -1.322 107.363 108.800 -0.192 0.000 2.476 6 G HA2 0.513 4.472 3.960 -0.001 0.000 0.286 6 G HA3 0.513 4.472 3.960 -0.001 0.000 0.286 6 G C 0.006 174.749 174.900 -0.263 0.000 1.177 6 G CA -0.452 44.551 45.100 -0.160 0.000 0.870 6 G HN 0.348 nan 8.290 nan 0.000 0.528 7 F N -0.407 119.510 119.950 -0.055 0.000 2.797 7 F HA 0.314 4.840 4.527 -0.001 0.000 0.302 7 F C 0.957 176.739 175.800 -0.030 0.000 1.130 7 F CA 0.158 58.067 58.000 -0.151 0.000 1.387 7 F CB -0.153 38.603 39.000 -0.406 0.000 1.107 7 F HN -0.027 nan 8.300 nan 0.000 0.577 8 L N -0.349 120.988 121.223 0.190 0.000 2.334 8 L HA 0.429 4.769 4.340 -0.001 0.000 0.273 8 L C 0.610 177.569 176.870 0.148 0.000 1.013 8 L CA -1.129 53.824 54.840 0.189 0.000 0.816 8 L CB 1.593 43.786 42.059 0.223 0.000 1.278 8 L HN -0.212 nan 8.230 nan 0.000 0.431 9 R N 1.639 122.234 120.500 0.158 0.000 2.502 9 R HA -0.054 4.285 4.340 -0.001 0.000 0.292 9 R C 0.389 176.777 176.300 0.147 0.000 0.998 9 R CA -0.231 55.944 56.100 0.125 0.000 1.056 9 R CB 0.477 30.840 30.300 0.105 0.000 0.939 9 R HN 0.636 nan 8.270 nan 0.000 0.411 10 D N 3.865 124.322 120.400 0.096 0.000 2.127 10 D HA -0.250 4.389 4.640 -0.001 0.000 0.190 10 D C 1.209 177.574 176.300 0.109 0.000 1.000 10 D CA 2.393 56.443 54.000 0.083 0.000 0.839 10 D CB -0.153 40.677 40.800 0.050 0.000 0.955 10 D HN 0.753 nan 8.370 nan 0.000 0.446 11 D N -0.634 119.835 120.400 0.115 0.000 2.178 11 D HA -0.194 4.446 4.640 -0.001 0.000 0.201 11 D C 1.902 178.333 176.300 0.218 0.000 0.980 11 D CA 1.156 55.238 54.000 0.136 0.000 0.842 11 D CB -0.900 39.959 40.800 0.100 0.000 0.948 11 D HN 0.435 nan 8.370 nan 0.000 0.472 12 H N -0.187 118.957 119.070 0.124 0.000 2.395 12 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 12 H C 1.981 177.450 175.328 0.236 0.000 1.070 12 H CA 0.901 57.060 56.048 0.185 0.000 1.356 12 H CB 0.036 29.869 29.762 0.118 0.000 1.401 12 H HN 0.208 nan 8.280 nan 0.000 0.524 13 L N 1.523 122.811 121.223 0.109 0.000 2.056 13 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 13 L C 2.272 179.162 176.870 0.033 0.000 1.078 13 L CA 1.568 56.417 54.840 0.016 0.000 0.749 13 L CB -0.550 41.541 42.059 0.054 0.000 0.901 13 L HN 0.159 nan 8.230 nan 0.000 0.433 14 E N -0.558 119.697 120.200 0.092 0.000 2.051 14 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 14 E C 2.122 178.824 176.600 0.169 0.000 0.991 14 E CA 1.676 58.138 56.400 0.103 0.000 0.799 14 E CB -0.631 29.133 29.700 0.106 0.000 0.748 14 E HN 0.583 nan 8.360 nan 0.000 0.449 15 F N 1.774 121.775 119.950 0.085 0.000 2.069 15 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 15 F C 2.257 178.142 175.800 0.141 0.000 1.113 15 F CA 1.783 59.856 58.000 0.122 0.000 1.214 15 F CB -0.564 38.494 39.000 0.096 0.000 0.978 15 F HN -0.024 nan 8.300 nan 0.000 0.474 16 A N 1.010 123.708 122.820 -0.204 0.000 1.865 16 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 16 A C 2.337 179.937 177.584 0.027 0.000 1.191 16 A CA 2.037 53.946 52.037 -0.212 0.000 0.623 16 A CB -1.338 17.502 19.000 -0.266 0.000 0.826 16 A HN 0.531 nan 8.150 nan 0.000 0.444 17 L N -1.496 119.740 121.223 0.021 0.000 2.376 17 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 17 L C 2.457 179.403 176.870 0.127 0.000 1.133 17 L CA 1.183 56.075 54.840 0.087 0.000 0.816 17 L CB -0.610 41.459 42.059 0.017 0.000 0.933 17 L HN 0.707 nan 8.230 nan 0.000 0.449 18 H N 0.517 119.561 119.070 -0.043 0.000 2.276 18 H HA -0.133 4.423 4.556 -0.001 0.000 0.301 18 H C 2.360 177.625 175.328 -0.104 0.000 1.073 18 H CA 1.337 57.353 56.048 -0.054 0.000 1.311 18 H CB 0.231 29.969 29.762 -0.040 0.000 1.379 18 H HN 0.202 nan 8.280 nan 0.000 0.494 19 L N -0.156 120.903 121.223 -0.272 0.000 2.083 19 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 19 L C 2.680 179.346 176.870 -0.341 0.000 1.083 19 L CA 1.371 55.928 54.840 -0.471 0.000 0.752 19 L CB -0.587 41.017 42.059 -0.758 0.000 0.899 19 L HN 0.427 nan 8.230 nan 0.000 0.433 20 H N 0.262 119.233 119.070 -0.166 0.000 2.352 20 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 20 H C 2.444 177.743 175.328 -0.049 0.000 1.097 20 H CA 1.860 57.883 56.048 -0.041 0.000 1.311 20 H CB 0.073 29.963 29.762 0.214 0.000 1.377 20 H HN 0.073 nan 8.280 nan 0.000 0.504 21 R N 0.333 120.856 120.500 0.038 0.000 2.073 21 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 21 R C 2.304 178.567 176.300 -0.063 0.000 1.134 21 R CA 1.701 57.809 56.100 0.014 0.000 0.952 21 R CB -0.035 30.307 30.300 0.069 0.000 0.850 21 R HN 0.333 nan 8.270 nan 0.000 0.433 22 R N 0.146 120.594 120.500 -0.086 0.000 2.096 22 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 22 R C 2.425 178.622 176.300 -0.171 0.000 1.127 22 R CA 1.385 57.419 56.100 -0.110 0.000 0.968 22 R CB -0.323 29.901 30.300 -0.127 0.000 0.861 22 R HN 0.270 nan 8.270 nan 0.000 0.440 23 L N 0.073 121.129 121.223 -0.279 0.000 2.056 23 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 23 L C 2.685 179.421 176.870 -0.224 0.000 1.078 23 L CA 1.240 55.899 54.840 -0.303 0.000 0.749 23 L CB -0.558 41.200 42.059 -0.502 0.000 0.901 23 L HN 0.237 nan 8.230 nan 0.000 0.433 24 A N -0.084 122.579 122.820 -0.261 0.000 1.933 24 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 24 A C 2.091 179.628 177.584 -0.078 0.000 1.175 24 A CA 1.497 53.435 52.037 -0.164 0.000 0.628 24 A CB -0.393 18.518 19.000 -0.148 0.000 0.814 24 A HN 0.481 nan 8.150 nan 0.000 0.444 25 E N -0.369 119.789 120.200 -0.069 0.000 2.347 25 E HA 0.065 4.414 4.350 -0.001 0.000 0.196 25 E C 1.862 178.439 176.600 -0.039 0.000 1.008 25 E CA 0.544 56.922 56.400 -0.037 0.000 0.852 25 E CB -0.129 29.556 29.700 -0.025 0.000 0.783 25 E HN 0.628 nan 8.360 nan 0.000 0.505 26 A N 1.255 124.041 122.820 -0.057 0.000 2.132 26 A HA 0.061 4.380 4.320 -0.001 0.000 0.213 26 A C 1.240 178.802 177.584 -0.036 0.000 1.154 26 A CA 0.047 52.055 52.037 -0.048 0.000 0.753 26 A CB 0.023 18.986 19.000 -0.062 0.000 0.826 26 A HN 0.120 nan 8.150 nan 0.000 0.469 27 V N -3.183 116.709 119.914 -0.035 0.000 2.716 27 V HA 0.428 4.548 4.120 -0.001 0.000 0.304 27 V C -1.433 174.653 176.094 -0.014 0.000 1.053 27 V CA -1.515 60.771 62.300 -0.022 0.000 0.984 27 V CB 1.147 32.960 31.823 -0.017 0.000 1.021 27 V HN 0.178 nan 8.190 nan 0.000 0.467 28 P HA -0.008 nan 4.420 nan 0.000 0.229 28 P C 0.222 177.524 177.300 0.003 0.000 1.160 28 P CA 1.156 64.254 63.100 -0.004 0.000 0.777 28 P CB 0.183 31.881 31.700 -0.004 0.000 0.814 29 D N -2.364 118.039 120.400 0.006 0.000 2.469 29 D HA 0.188 4.828 4.640 -0.001 0.000 0.215 29 D C 1.384 177.698 176.300 0.023 0.000 1.154 29 D CA 0.092 54.101 54.000 0.016 0.000 0.832 29 D CB -0.680 40.131 40.800 0.017 0.000 1.008 29 D HN 0.145 nan 8.370 nan 0.000 0.506 30 G N 0.692 109.501 108.800 0.015 0.000 2.175 30 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.265 30 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.265 30 G C 0.034 174.955 174.900 0.035 0.000 0.979 30 G CA 0.501 45.613 45.100 0.020 0.000 0.663 30 G HN 0.574 nan 8.290 nan 0.000 0.533 31 E N -0.062 120.160 120.200 0.035 0.000 2.229 31 E HA 0.532 4.881 4.350 -0.001 0.000 0.283 31 E C -0.254 176.391 176.600 0.076 0.000 1.030 31 E CA -0.519 55.915 56.400 0.056 0.000 0.836 31 E CB 0.948 30.671 29.700 0.038 0.000 1.068 31 E HN 0.194 nan 8.360 nan 0.000 0.401 32 V N 5.244 125.240 119.914 0.137 0.000 2.932 32 V HA 0.485 4.605 4.120 -0.001 0.000 0.307 32 V C -1.118 175.193 176.094 0.362 0.000 1.147 32 V CA -0.943 61.484 62.300 0.211 0.000 0.951 32 V CB 1.920 33.781 31.823 0.063 0.000 1.031 32 V HN 0.648 nan 8.190 nan 0.000 0.426 33 I N 5.464 126.300 120.570 0.443 0.000 2.571 33 I HA 0.870 5.039 4.170 -0.001 0.000 0.289 33 I C -1.531 174.967 176.117 0.635 0.000 1.115 33 I CA -0.143 61.441 61.300 0.474 0.000 1.045 33 I CB 1.675 39.876 38.000 0.335 0.000 1.238 33 I HN 0.825 nan 8.210 nan 0.000 0.424 34 W N 4.547 126.002 121.300 0.257 0.000 2.959 34 W HA 0.627 5.287 4.660 -0.000 0.000 0.358 34 W C -2.004 174.690 176.519 0.292 0.000 1.228 34 W CA -1.291 56.232 57.345 0.296 0.000 1.183 34 W CB 0.776 30.253 29.460 0.029 0.000 1.467 34 W HN 0.543 nan 8.180 nan 0.000 0.578 35 S N 1.951 117.871 115.700 0.367 0.000 2.601 35 S HA 0.469 4.938 4.470 -0.001 0.000 0.312 35 S C -1.796 172.678 174.600 -0.209 0.000 1.107 35 S CA -1.302 56.915 58.200 0.029 0.000 1.129 35 S CB 1.277 64.664 63.200 0.311 0.000 0.982 35 S HN 0.167 nan 8.310 nan 0.000 0.469 36 P HA -0.118 nan 4.420 nan 0.000 0.216 36 P C 1.010 178.413 177.300 0.172 0.000 1.150 36 P CA 0.810 63.622 63.100 -0.481 0.000 0.837 36 P CB -0.075 31.269 31.700 -0.594 0.000 0.786 37 Y N 0.140 120.512 120.300 0.119 0.000 2.097 37 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 37 Y C 2.622 178.607 175.900 0.141 0.000 1.152 37 Y CA 2.215 60.400 58.100 0.141 0.000 1.136 37 Y CB -1.034 37.459 38.460 0.056 0.000 0.975 37 Y HN -0.123 nan 8.280 nan 0.000 0.498 38 S N -0.778 114.987 115.700 0.109 0.000 2.356 38 S HA -0.162 4.308 4.470 -0.001 0.000 0.223 38 S C 2.004 176.651 174.600 0.079 0.000 1.032 38 S CA 1.541 59.798 58.200 0.096 0.000 1.005 38 S CB -0.822 62.633 63.200 0.424 0.000 0.867 38 S HN 0.342 nan 8.310 nan 0.000 0.449 39 V N 2.046 122.064 119.914 0.172 0.000 2.358 39 V HA -0.087 4.033 4.120 -0.001 0.000 0.246 39 V C 2.824 178.997 176.094 0.131 0.000 1.047 39 V CA 1.691 64.108 62.300 0.195 0.000 1.035 39 V CB -1.295 30.723 31.823 0.326 0.000 0.658 39 V HN 0.593 nan 8.190 nan 0.000 0.452 40 A N -1.097 121.777 122.820 0.089 0.000 1.933 40 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 40 A C 2.409 179.881 177.584 -0.187 0.000 1.175 40 A CA 1.979 53.925 52.037 -0.151 0.000 0.628 40 A CB -1.107 17.833 19.000 -0.100 0.000 0.814 40 A HN 0.609 nan 8.150 nan 0.000 0.444 41 C N -0.764 118.381 119.300 -0.258 0.000 2.432 41 C HA 0.097 4.556 4.460 -0.001 0.000 0.277 41 C C 3.170 178.099 174.990 -0.102 0.000 1.249 41 C CA 1.257 60.120 59.018 -0.259 0.000 1.725 41 C CB -1.301 26.175 27.740 -0.440 0.000 2.028 41 C HN 0.677 nan 8.230 nan 0.000 0.477 42 A N 0.405 123.205 122.820 -0.034 0.000 1.877 42 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 42 A C 2.205 179.817 177.584 0.046 0.000 1.186 42 A CA 1.893 53.959 52.037 0.048 0.000 0.620 42 A CB -0.791 18.275 19.000 0.110 0.000 0.822 42 A HN 0.672 nan 8.150 nan 0.000 0.443 43 L N -0.769 120.466 121.223 0.021 0.000 2.083 43 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 43 L C 2.813 179.665 176.870 -0.030 0.000 1.083 43 L CA 1.022 55.864 54.840 0.003 0.000 0.752 43 L CB -0.802 41.241 42.059 -0.026 0.000 0.899 43 L HN 0.510 nan 8.230 nan 0.000 0.433 44 G N -0.475 108.284 108.800 -0.068 0.000 2.402 44 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 44 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 44 G C 1.603 176.498 174.900 -0.008 0.000 1.162 44 G CA 0.756 45.818 45.100 -0.063 0.000 0.777 44 G HN 0.169 nan 8.290 nan 0.000 0.539 45 V N 0.898 120.818 119.914 0.009 0.000 2.343 45 V HA -0.109 4.010 4.120 -0.001 0.000 0.247 45 V C 2.912 179.129 176.094 0.206 0.000 1.051 45 V CA 1.362 63.697 62.300 0.059 0.000 1.036 45 V CB -0.363 31.479 31.823 0.032 0.000 0.654 45 V HN 0.338 nan 8.190 nan 0.000 0.451 46 L N 0.025 121.340 121.223 0.153 0.000 2.083 46 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 46 L C 2.696 179.613 176.870 0.077 0.000 1.083 46 L CA 1.512 56.429 54.840 0.129 0.000 0.752 46 L CB -0.756 41.340 42.059 0.062 0.000 0.899 46 L HN 0.363 nan 8.230 nan 0.000 0.433 47 A N -0.008 122.839 122.820 0.045 0.000 1.972 47 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 47 A C 2.455 180.067 177.584 0.048 0.000 1.169 47 A CA 1.535 53.583 52.037 0.018 0.000 0.635 47 A CB -0.572 18.423 19.000 -0.009 0.000 0.810 47 A HN 0.401 nan 8.150 nan 0.000 0.446 48 A N -1.009 121.870 122.820 0.099 0.000 2.121 48 A HA 0.250 4.570 4.320 -0.001 0.000 0.218 48 A C 1.951 179.657 177.584 0.204 0.000 1.154 48 A CA 1.507 53.620 52.037 0.127 0.000 0.679 48 A CB -0.605 18.459 19.000 0.107 0.000 0.795 48 A HN 0.776 nan 8.150 nan 0.000 0.458 49 G N -1.735 107.188 108.800 0.205 0.000 3.192 49 G HA2 0.484 4.444 3.960 -0.001 0.000 0.239 49 G HA3 0.484 4.444 3.960 -0.001 0.000 0.239 49 G C 0.365 175.224 174.900 -0.068 0.000 1.084 49 G CA 0.686 45.801 45.100 0.025 0.000 0.784 49 G HN 0.694 nan 8.290 nan 0.000 0.540 50 A N 0.445 123.250 122.820 -0.024 0.000 2.306 50 A HA 0.910 5.229 4.320 -0.001 0.000 0.330 50 A C 0.002 177.568 177.584 -0.029 0.000 1.146 50 A CA -0.591 51.420 52.037 -0.044 0.000 0.827 50 A CB 1.492 20.465 19.000 -0.046 0.000 1.178 50 A HN 0.121 nan 8.150 nan 0.000 0.490 51 R N 0.037 120.515 120.500 -0.036 0.000 3.055 51 R HA 0.813 5.152 4.340 -0.001 0.000 0.231 51 R C 1.154 177.437 176.300 -0.029 0.000 1.443 51 R CA -0.104 55.980 56.100 -0.027 0.000 1.063 51 R CB -0.339 29.944 30.300 -0.027 0.000 1.514 51 R HN 1.449 nan 8.270 nan 0.000 0.510 52 A N -0.119 122.687 122.820 -0.023 0.000 5.429 52 A HA -0.347 3.972 4.320 -0.001 0.000 0.497 52 A C 1.605 179.174 177.584 -0.025 0.000 1.571 52 A CA 2.716 54.740 52.037 -0.022 0.000 1.419 52 A CB -2.045 16.941 19.000 -0.024 0.000 1.540 52 A HN 0.708 nan 8.150 nan 0.000 0.590 53 T N -0.355 114.183 114.554 -0.027 0.000 2.833 53 T HA -0.063 4.286 4.350 -0.001 0.000 0.269 53 T C 1.891 176.567 174.700 -0.040 0.000 1.054 53 T CA 2.107 64.190 62.100 -0.028 0.000 1.135 53 T CB -0.614 68.238 68.868 -0.027 0.000 0.869 53 T HN 0.774 nan 8.240 nan 0.000 0.466 54 T N 1.501 116.024 114.554 -0.051 0.000 2.746 54 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 54 T C 2.039 176.700 174.700 -0.065 0.000 1.039 54 T CA 1.253 63.309 62.100 -0.074 0.000 1.142 54 T CB -0.138 68.682 68.868 -0.080 0.000 0.866 54 T HN 0.373 nan 8.240 nan 0.000 0.444 55 R N 0.814 121.287 120.500 -0.045 0.000 2.073 55 R HA -0.106 4.233 4.340 -0.001 0.000 0.229 55 R C 2.694 178.979 176.300 -0.024 0.000 1.120 55 R CA 1.884 57.964 56.100 -0.033 0.000 0.967 55 R CB -0.553 29.734 30.300 -0.022 0.000 0.862 55 R HN 0.531 nan 8.270 nan 0.000 0.436 56 T N -1.636 112.907 114.554 -0.020 0.000 2.788 56 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 56 T C 1.548 176.245 174.700 -0.005 0.000 1.044 56 T CA 1.480 63.574 62.100 -0.009 0.000 1.139 56 T CB -0.231 68.633 68.868 -0.007 0.000 0.867 56 T HN 0.413 nan 8.240 nan 0.000 0.454 57 E N 0.909 121.100 120.200 -0.014 0.000 2.077 57 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 57 E C 2.219 178.820 176.600 0.002 0.000 0.989 57 E CA 1.065 57.461 56.400 -0.005 0.000 0.800 57 E CB -0.306 29.378 29.700 -0.027 0.000 0.746 57 E HN 0.478 nan 8.360 nan 0.000 0.452 58 L N 0.654 121.865 121.223 -0.021 0.000 2.056 58 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 58 L C 2.847 179.712 176.870 -0.008 0.000 1.078 58 L CA 1.578 56.407 54.840 -0.019 0.000 0.749 58 L CB -0.672 41.362 42.059 -0.041 0.000 0.901 58 L HN 0.302 nan 8.230 nan 0.000 0.433 59 T N -4.829 109.721 114.554 -0.007 0.000 2.867 59 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 59 T C 1.768 176.481 174.700 0.022 0.000 1.057 59 T CA 1.631 63.730 62.100 -0.002 0.000 1.136 59 T CB -0.592 68.275 68.868 -0.002 0.000 0.874 59 T HN 0.185 nan 8.240 nan 0.000 0.466 60 T N 2.086 116.661 114.554 0.034 0.000 2.777 60 T HA 0.081 4.430 4.350 -0.001 0.000 0.266 60 T C 1.756 176.518 174.700 0.104 0.000 1.040 60 T CA 1.119 63.254 62.100 0.058 0.000 1.141 60 T CB -0.463 68.437 68.868 0.054 0.000 0.868 60 T HN 0.245 nan 8.240 nan 0.000 0.444 61 L N 1.011 122.306 121.223 0.120 0.000 2.056 61 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 61 L C 2.026 179.042 176.870 0.243 0.000 1.078 61 L CA 1.633 56.602 54.840 0.215 0.000 0.749 61 L CB -0.670 41.508 42.059 0.199 0.000 0.901 61 L HN 0.235 nan 8.230 nan 0.000 0.433 62 L N -0.503 120.759 121.223 0.065 0.000 2.291 62 L HA 0.116 4.456 4.340 -0.001 0.000 0.214 62 L C 1.671 178.571 176.870 0.050 0.000 1.120 62 L CA 0.715 55.517 54.840 -0.063 0.000 0.799 62 L CB -0.778 41.177 42.059 -0.172 0.000 0.925 62 L HN 0.577 nan 8.230 nan 0.000 0.446 63 G N 0.142 108.986 108.800 0.074 0.000 2.143 63 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 63 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 63 G C 0.290 175.215 174.900 0.042 0.000 0.991 63 G CA 0.432 45.576 45.100 0.073 0.000 0.689 63 G HN 0.419 nan 8.290 nan 0.000 0.522 64 T N -0.439 114.126 114.554 0.019 0.000 2.770 64 T HA 0.437 4.786 4.350 -0.001 0.000 0.323 64 T C -1.075 173.620 174.700 -0.008 0.000 1.683 64 T CA 0.407 62.511 62.100 0.007 0.000 1.024 64 T CB 1.021 69.893 68.868 0.007 0.000 1.557 64 T HN 0.542 nan 8.240 nan 0.000 0.494 65 D N 2.911 123.307 120.400 -0.007 0.000 2.357 65 D HA 0.223 4.862 4.640 -0.001 0.000 0.242 65 D C -1.495 174.793 176.300 -0.020 0.000 1.153 65 D CA -1.297 52.697 54.000 -0.011 0.000 0.918 65 D CB 0.920 41.717 40.800 -0.005 0.000 1.181 65 D HN 0.362 nan 8.370 nan 0.000 0.435 66 P HA -0.217 nan 4.420 nan 0.000 0.216 66 P C 1.361 178.643 177.300 -0.031 0.000 1.150 66 P CA 1.730 64.810 63.100 -0.033 0.000 0.837 66 P CB 0.010 31.697 31.700 -0.022 0.000 0.786 67 A N 1.905 124.713 122.820 -0.020 0.000 1.859 67 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 67 A C 0.342 177.914 177.584 -0.021 0.000 1.209 67 A CA 3.097 55.122 52.037 -0.019 0.000 0.639 67 A CB -2.431 16.561 19.000 -0.012 0.000 0.835 67 A HN 0.267 nan 8.150 nan 0.000 0.450 68 P HA -0.122 nan 4.420 nan 0.000 0.218 68 P C 1.667 178.953 177.300 -0.024 0.000 1.149 68 P CA 1.284 64.374 63.100 -0.015 0.000 0.817 68 P CB -0.151 31.545 31.700 -0.008 0.000 0.785 69 L N -0.250 120.952 121.223 -0.035 0.000 2.005 69 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 69 L C 2.609 179.438 176.870 -0.068 0.000 1.072 69 L CA 1.616 56.423 54.840 -0.056 0.000 0.744 69 L CB -1.486 40.530 42.059 -0.071 0.000 0.895 69 L HN -0.202 nan 8.230 nan 0.000 0.433 70 L N -0.472 120.715 121.223 -0.061 0.000 2.083 70 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 70 L C 2.669 179.523 176.870 -0.028 0.000 1.083 70 L CA 1.122 55.929 54.840 -0.055 0.000 0.752 70 L CB -0.954 41.073 42.059 -0.053 0.000 0.899 70 L HN 0.408 nan 8.230 nan 0.000 0.433 71 A N 0.065 122.871 122.820 -0.024 0.000 1.902 71 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 71 A C 2.540 180.118 177.584 -0.009 0.000 1.181 71 A CA 1.736 53.766 52.037 -0.013 0.000 0.623 71 A CB -0.656 18.337 19.000 -0.012 0.000 0.818 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 A N -0.262 122.546 122.820 -0.020 0.000 1.898 72 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 72 A C 2.162 179.737 177.584 -0.016 0.000 1.181 72 A CA 1.422 53.445 52.037 -0.023 0.000 0.620 72 A CB -0.588 18.389 19.000 -0.039 0.000 0.819 72 A HN 0.466 nan 8.150 nan 0.000 0.442 73 L N -0.471 120.743 121.223 -0.014 0.000 2.083 73 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 73 L C 2.079 179.055 176.870 0.176 0.000 1.083 73 L CA 1.376 56.269 54.840 0.088 0.000 0.752 73 L CB -0.764 41.312 42.059 0.029 0.000 0.899 73 L HN 0.306 nan 8.230 nan 0.000 0.433 74 D N 0.227 120.686 120.400 0.099 0.000 2.104 74 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 74 D C 2.330 178.651 176.300 0.036 0.000 0.994 74 D CA 1.183 55.232 54.000 0.082 0.000 0.830 74 D CB -0.162 40.663 40.800 0.041 0.000 0.959 74 D HN 0.247 nan 8.370 nan 0.000 0.452 75 R N 0.587 121.096 120.500 0.015 0.000 2.120 75 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 75 R C 2.179 178.466 176.300 -0.022 0.000 1.123 75 R CA 1.085 57.182 56.100 -0.004 0.000 0.975 75 R CB -0.249 30.048 30.300 -0.006 0.000 0.866 75 R HN 0.093 nan 8.270 nan 0.000 0.446 76 A N 0.889 123.695 122.820 -0.023 0.000 2.121 76 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 76 A C 1.894 179.402 177.584 -0.126 0.000 1.154 76 A CA 1.358 53.358 52.037 -0.061 0.000 0.679 76 A CB -0.035 18.937 19.000 -0.046 0.000 0.795 76 A HN 0.255 nan 8.150 nan 0.000 0.458 77 V N -2.992 116.845 119.914 -0.128 0.000 3.276 77 V HA 0.272 4.392 4.120 -0.001 0.000 0.319 77 V C 0.391 176.435 176.094 -0.083 0.000 1.427 77 V CA 0.427 62.621 62.300 -0.177 0.000 1.102 77 V CB -0.953 30.686 31.823 -0.307 0.000 1.020 77 V HN 0.432 nan 8.190 nan 0.000 0.456 78 T N -3.385 111.139 114.554 -0.050 0.000 2.940 78 T HA 0.621 4.971 4.350 -0.001 0.000 0.288 78 T C 0.033 174.719 174.700 -0.024 0.000 1.045 78 T CA 0.424 62.509 62.100 -0.024 0.000 1.018 78 T CB 1.861 70.723 68.868 -0.011 0.000 1.151 78 T HN 0.211 nan 8.240 nan 0.000 0.529 79 D N -1.210 119.182 120.400 -0.012 0.000 3.006 79 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 79 D C -0.071 176.224 176.300 -0.009 0.000 1.075 79 D CA 1.646 55.640 54.000 -0.010 0.000 1.000 79 D CB -1.563 39.229 40.800 -0.013 0.000 1.097 79 D HN 0.745 nan 8.370 nan 0.000 0.426 80 S N -0.227 115.468 115.700 -0.008 0.000 2.548 80 S HA 0.528 4.998 4.470 -0.001 0.000 0.276 80 S C -2.203 172.410 174.600 0.022 0.000 1.129 80 S CA -1.007 57.190 58.200 -0.005 0.000 0.931 80 S CB 2.387 65.570 63.200 -0.029 0.000 1.068 80 S HN -0.219 nan 8.310 nan 0.000 0.480 81 P HA 0.145 nan 4.420 nan 0.000 0.242 81 P C 0.033 177.429 177.300 0.161 0.000 1.197 81 P CA 0.447 63.600 63.100 0.089 0.000 0.765 81 P CB 0.093 31.826 31.700 0.056 0.000 0.936 82 D N 0.242 120.665 120.400 0.038 0.000 2.355 82 D HA 0.111 4.750 4.640 -0.001 0.000 0.218 82 D C 1.010 177.105 176.300 -0.340 0.000 1.004 82 D CA 0.529 54.468 54.000 -0.101 0.000 0.880 82 D CB 0.258 40.969 40.800 -0.149 0.000 0.911 82 D HN 0.343 nan 8.370 nan 0.000 0.528 83 L N -3.480 117.679 121.223 -0.107 0.000 2.622 83 L HA 0.860 5.200 4.340 -0.001 0.000 0.258 83 L C -1.873 175.076 176.870 0.131 0.000 0.996 83 L CA -1.199 53.552 54.840 -0.148 0.000 0.858 83 L CB 2.235 44.140 42.059 -0.257 0.000 1.449 83 L HN -0.261 nan 8.230 nan 0.000 0.411 84 A N 0.984 123.922 122.820 0.198 0.000 2.566 84 A HA 0.790 5.109 4.320 -0.001 0.000 0.297 84 A C -1.240 176.416 177.584 0.120 0.000 1.059 84 A CA -0.115 52.025 52.037 0.173 0.000 0.691 84 A CB 1.963 21.108 19.000 0.241 0.000 1.282 84 A HN 0.930 nan 8.150 nan 0.000 0.401 85 S N 0.487 116.236 115.700 0.081 0.000 2.568 85 S HA 0.868 5.338 4.470 -0.001 0.000 0.293 85 S C -0.666 174.010 174.600 0.126 0.000 1.089 85 S CA -0.619 57.653 58.200 0.120 0.000 0.945 85 S CB 1.496 64.775 63.200 0.130 0.000 1.077 85 S HN 1.084 nan 8.310 nan 0.000 0.485 86 R N 1.875 122.465 120.500 0.151 0.000 2.522 86 R HA 0.529 4.868 4.340 -0.001 0.000 0.283 86 R C -1.790 174.585 176.300 0.126 0.000 1.074 86 R CA -0.315 55.853 56.100 0.113 0.000 0.925 86 R CB 1.753 32.112 30.300 0.099 0.000 1.205 86 R HN 0.659 nan 8.270 nan 0.000 0.436 87 T N 3.374 117.978 114.554 0.083 0.000 2.812 87 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 87 T C -1.090 173.613 174.700 0.004 0.000 0.990 87 T CA -0.541 61.602 62.100 0.070 0.000 0.960 87 T CB 1.652 70.549 68.868 0.049 0.000 0.948 87 T HN 0.249 nan 8.240 nan 0.000 0.438 88 V N 3.567 123.479 119.914 -0.003 0.000 2.841 88 V HA 0.589 4.708 4.120 -0.001 0.000 0.310 88 V C -1.050 174.916 176.094 -0.214 0.000 1.090 88 V CA -0.989 61.179 62.300 -0.220 0.000 0.930 88 V CB 2.263 33.788 31.823 -0.498 0.000 1.014 88 V HN 0.720 nan 8.190 nan 0.000 0.425 89 L N 4.025 125.082 121.223 -0.275 0.000 2.298 89 L HA 0.652 4.991 4.340 -0.001 0.000 0.284 89 L C -1.449 175.325 176.870 -0.161 0.000 1.013 89 L CA -0.098 54.706 54.840 -0.061 0.000 0.824 89 L CB 0.980 43.078 42.059 0.066 0.000 1.221 89 L HN 0.658 nan 8.230 nan 0.000 0.418 90 W N 5.629 127.019 121.300 0.151 0.000 2.314 90 W HA 0.666 5.325 4.660 -0.001 0.000 0.310 90 W C -0.386 176.280 176.519 0.244 0.000 1.075 90 W CA -0.700 56.733 57.345 0.147 0.000 1.253 90 W CB 1.367 30.911 29.460 0.140 0.000 1.238 90 W HN 0.370 nan 8.180 nan 0.000 0.440 91 V N 3.518 123.643 119.914 0.353 0.000 2.876 91 V HA 0.572 4.691 4.120 -0.001 0.000 0.312 91 V C -0.080 176.198 176.094 0.307 0.000 1.085 91 V CA -0.846 61.667 62.300 0.354 0.000 0.945 91 V CB 2.119 34.066 31.823 0.207 0.000 1.017 91 V HN 0.437 nan 8.190 nan 0.000 0.428 92 S N 4.396 120.327 115.700 0.384 0.000 2.572 92 S HA 0.389 4.858 4.470 -0.001 0.000 0.279 92 S C 1.413 176.104 174.600 0.152 0.000 1.341 92 S CA 0.337 58.708 58.200 0.285 0.000 1.043 92 S CB 1.329 64.708 63.200 0.300 0.000 0.887 92 S HN 1.628 nan 8.310 nan 0.000 0.516 93 A N 3.331 126.216 122.820 0.108 0.000 2.172 93 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 93 A C 1.488 179.111 177.584 0.065 0.000 1.154 93 A CA 1.297 53.378 52.037 0.073 0.000 0.701 93 A CB -0.436 18.596 19.000 0.054 0.000 0.789 93 A HN 0.865 nan 8.150 nan 0.000 0.465 94 D N -0.782 119.663 120.400 0.075 0.000 2.347 94 D HA 0.085 4.725 4.640 -0.001 0.000 0.213 94 D C -0.033 176.296 176.300 0.048 0.000 0.985 94 D CA 0.553 54.587 54.000 0.056 0.000 0.879 94 D CB 0.269 41.103 40.800 0.057 0.000 0.919 94 D HN 0.160 nan 8.370 nan 0.000 0.526 95 V N 3.842 123.792 119.914 0.060 0.000 2.313 95 V HA 0.229 4.348 4.120 -0.001 0.000 0.278 95 V C -2.218 173.901 176.094 0.042 0.000 1.017 95 V CA -1.477 60.849 62.300 0.044 0.000 0.823 95 V CB 1.676 33.528 31.823 0.048 0.000 1.010 95 V HN -0.050 nan 8.190 nan 0.000 0.443 96 P HA 0.239 nan 4.420 nan 0.000 0.282 96 P C -0.483 176.831 177.300 0.024 0.000 1.274 96 P CA -0.068 63.049 63.100 0.027 0.000 0.770 96 P CB 1.568 33.280 31.700 0.020 0.000 0.867 97 V N 5.658 125.596 119.914 0.039 0.000 2.461 97 V HA 0.186 4.305 4.120 -0.001 0.000 0.275 97 V C 1.367 177.493 176.094 0.054 0.000 1.047 97 V CA -0.506 61.828 62.300 0.056 0.000 0.955 97 V CB 0.265 32.146 31.823 0.097 0.000 0.988 97 V HN 0.498 nan 8.190 nan 0.000 0.471 98 R N 2.812 123.347 120.500 0.058 0.000 2.623 98 R HA 0.048 4.388 4.340 -0.001 0.000 0.271 98 R C 1.686 178.026 176.300 0.067 0.000 1.043 98 R CA 0.526 56.659 56.100 0.055 0.000 1.083 98 R CB 0.448 30.778 30.300 0.050 0.000 0.974 98 R HN 0.963 nan 8.270 nan 0.000 0.436 99 S N 0.790 116.510 115.700 0.034 0.000 2.383 99 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 99 S C 1.912 176.515 174.600 0.006 0.000 1.030 99 S CA 1.564 59.771 58.200 0.011 0.000 1.002 99 S CB -0.293 62.912 63.200 0.008 0.000 0.829 99 S HN 0.738 nan 8.310 nan 0.000 0.467 100 S N 0.741 116.462 115.700 0.036 0.000 2.402 100 S HA -0.008 4.462 4.470 -0.001 0.000 0.229 100 S C 1.557 176.188 174.600 0.051 0.000 1.021 100 S CA 0.764 58.985 58.200 0.035 0.000 0.974 100 S CB -0.896 62.334 63.200 0.049 0.000 0.800 100 S HN 0.502 nan 8.310 nan 0.000 0.484 101 F N 2.793 122.709 119.950 -0.057 0.000 2.293 101 F HA 0.263 4.790 4.527 -0.001 0.000 0.297 101 F C 2.579 178.313 175.800 -0.110 0.000 1.089 101 F CA 0.658 58.619 58.000 -0.064 0.000 1.377 101 F CB -0.306 38.664 39.000 -0.049 0.000 1.051 101 F HN 0.100 nan 8.300 nan 0.000 0.511 102 R N 0.386 120.819 120.500 -0.112 0.000 2.081 102 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 102 R C 2.293 178.312 176.300 -0.468 0.000 1.131 102 R CA 1.406 57.308 56.100 -0.330 0.000 0.960 102 R CB -0.600 29.551 30.300 -0.249 0.000 0.856 102 R HN 0.313 nan 8.270 nan 0.000 0.436 103 A N 0.070 122.738 122.820 -0.254 0.000 1.902 103 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 103 A C 2.181 179.664 177.584 -0.169 0.000 1.181 103 A CA 2.036 53.980 52.037 -0.157 0.000 0.623 103 A CB -0.909 18.049 19.000 -0.069 0.000 0.818 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 T N 0.054 114.459 114.554 -0.248 0.000 2.746 104 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 104 T C 1.992 176.509 174.700 -0.306 0.000 1.039 104 T CA 1.637 63.572 62.100 -0.276 0.000 1.142 104 T CB -0.255 68.380 68.868 -0.388 0.000 0.866 104 T HN 0.293 nan 8.240 nan 0.000 0.444 105 M N 0.697 120.035 119.600 -0.438 0.000 2.086 105 M HA -0.070 4.410 4.480 -0.001 0.000 0.261 105 M C 2.158 178.415 176.300 -0.072 0.000 1.067 105 M CA 1.634 56.750 55.300 -0.306 0.000 1.116 105 M CB -1.314 31.073 32.600 -0.355 0.000 1.348 105 M HN 0.260 nan 8.290 nan 0.000 0.407 106 H N 0.374 119.358 119.070 -0.142 0.000 2.489 106 H HA -0.071 4.484 4.556 -0.001 0.000 0.293 106 H C 1.492 176.775 175.328 -0.076 0.000 1.066 106 H CA 0.932 56.923 56.048 -0.095 0.000 1.305 106 H CB -0.517 29.200 29.762 -0.077 0.000 1.386 106 H HN 0.347 nan 8.280 nan 0.000 0.551 107 D N 0.273 120.693 120.400 0.034 0.000 2.269 107 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 107 D C 0.826 177.125 176.300 -0.002 0.000 0.963 107 D CA 0.443 54.445 54.000 0.003 0.000 0.864 107 D CB 0.290 41.076 40.800 -0.023 0.000 0.936 107 D HN 0.160 nan 8.370 nan 0.000 0.505 108 R N 1.150 121.646 120.500 -0.006 0.000 2.582 108 R HA 0.271 4.610 4.340 -0.001 0.000 0.271 108 R C -2.306 174.006 176.300 0.020 0.000 1.078 108 R CA -1.784 54.321 56.100 0.008 0.000 1.127 108 R CB -0.740 29.561 30.300 0.000 0.000 1.038 108 R HN -0.041 nan 8.270 nan 0.000 0.500 109 P HA -0.072 nan 4.420 nan 0.000 0.266 109 P C -0.236 177.080 177.300 0.027 0.000 1.195 109 P CA 0.267 63.385 63.100 0.031 0.000 0.768 109 P CB 0.293 32.023 31.700 0.048 0.000 0.838 110 D N 1.112 121.516 120.400 0.007 0.000 2.720 110 D HA -0.170 4.469 4.640 -0.001 0.000 0.229 110 D C -0.464 175.832 176.300 -0.007 0.000 1.198 110 D CA 0.840 54.838 54.000 -0.003 0.000 0.639 110 D CB -0.931 39.876 40.800 0.013 0.000 1.003 110 D HN 0.333 nan 8.370 nan 0.000 0.411 111 S N -0.266 115.424 115.700 -0.016 0.000 2.672 111 S HA 0.728 5.197 4.470 -0.001 0.000 0.276 111 S C -0.176 174.403 174.600 -0.036 0.000 1.207 111 S CA -0.783 57.409 58.200 -0.013 0.000 1.002 111 S CB 2.853 66.066 63.200 0.022 0.000 0.998 111 S HN 0.250 nan 8.310 nan 0.000 0.542 112 D N -1.106 119.264 120.400 -0.051 0.000 2.663 112 D HA 0.454 5.093 4.640 -0.001 0.000 0.233 112 D C -1.887 174.333 176.300 -0.133 0.000 1.240 112 D CA -0.439 53.513 54.000 -0.080 0.000 0.774 112 D CB 2.063 42.761 40.800 -0.171 0.000 1.443 112 D HN 0.447 nan 8.370 nan 0.000 0.441 113 V N 2.999 122.865 119.914 -0.081 0.000 2.444 113 V HA 0.641 4.761 4.120 -0.001 0.000 0.294 113 V C -0.114 175.898 176.094 -0.137 0.000 1.022 113 V CA -0.552 61.680 62.300 -0.115 0.000 0.850 113 V CB 1.638 33.436 31.823 -0.041 0.000 0.992 113 V HN 0.424 nan 8.190 nan 0.000 0.426 114 R N 2.057 122.430 120.500 -0.211 0.000 2.807 114 R HA 0.681 5.021 4.340 -0.001 0.000 0.276 114 R C -0.718 175.588 176.300 0.009 0.000 0.979 114 R CA -0.816 55.203 56.100 -0.135 0.000 0.928 114 R CB 2.182 32.314 30.300 -0.281 0.000 1.191 114 R HN 0.590 nan 8.270 nan 0.000 0.471 115 T N 1.194 115.773 114.554 0.043 0.000 2.856 115 T HA 0.513 4.862 4.350 -0.001 0.000 0.292 115 T C -0.495 174.240 174.700 0.058 0.000 0.980 115 T CA -0.289 61.848 62.100 0.062 0.000 1.091 115 T CB 1.280 70.172 68.868 0.039 0.000 0.936 115 T HN 0.635 nan 8.240 nan 0.000 0.503 116 A N 2.279 125.090 122.820 -0.014 0.000 2.374 116 A HA 0.560 4.879 4.320 -0.001 0.000 0.305 116 A C -0.623 176.754 177.584 -0.345 0.000 1.053 116 A CA -0.789 51.089 52.037 -0.266 0.000 0.726 116 A CB 1.188 19.825 19.000 -0.604 0.000 1.229 116 A HN 0.682 nan 8.150 nan 0.000 0.431 117 D N 2.582 122.812 120.400 -0.283 0.000 2.564 117 D HA 0.356 4.995 4.640 -0.001 0.000 0.226 117 D C 0.207 176.420 176.300 -0.144 0.000 1.149 117 D CA -0.390 53.528 54.000 -0.137 0.000 0.994 117 D CB -0.530 40.233 40.800 -0.063 0.000 1.029 117 D HN 0.335 nan 8.370 nan 0.000 0.517 118 F N 1.200 121.164 119.950 0.023 0.000 2.102 118 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 118 F C 2.563 178.365 175.800 0.004 0.000 1.105 118 F CA 0.821 58.827 58.000 0.008 0.000 1.239 118 F CB -0.330 38.675 39.000 0.009 0.000 0.991 118 F HN 0.270 nan 8.300 nan 0.000 0.474 119 R N 0.214 120.838 120.500 0.206 0.000 2.080 119 R HA -0.190 4.150 4.340 -0.001 0.000 0.236 119 R C 2.054 178.395 176.300 0.069 0.000 1.137 119 R CA 2.315 58.484 56.100 0.115 0.000 0.943 119 R CB -0.529 29.826 30.300 0.091 0.000 0.846 119 R HN 0.420 nan 8.270 nan 0.000 0.431 120 T N -3.618 110.965 114.554 0.048 0.000 3.001 120 T HA 0.112 4.461 4.350 -0.001 0.000 0.251 120 T C 0.532 175.239 174.700 0.012 0.000 1.040 120 T CA -0.041 62.075 62.100 0.026 0.000 0.985 120 T CB 0.311 69.190 68.868 0.019 0.000 1.011 120 T HN 0.114 nan 8.240 nan 0.000 0.509 121 N N 1.826 120.528 118.700 0.003 0.000 2.646 121 N HA 0.330 5.069 4.740 -0.001 0.000 0.303 121 N C -2.002 173.489 175.510 -0.031 0.000 1.921 121 N CA -2.039 51.000 53.050 -0.019 0.000 0.872 121 N CB 1.331 39.796 38.487 -0.036 0.000 1.327 121 N HN 0.092 nan 8.380 nan 0.000 0.492 122 P HA -0.134 nan 4.420 nan 0.000 0.216 122 P C 0.758 178.052 177.300 -0.011 0.000 1.150 122 P CA 1.202 64.320 63.100 0.030 0.000 0.837 122 P CB 0.600 32.342 31.700 0.069 0.000 0.786 123 E N -0.204 119.986 120.200 -0.017 0.000 2.152 123 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 123 E C 2.341 178.910 176.600 -0.052 0.000 0.983 123 E CA 1.217 57.599 56.400 -0.029 0.000 0.818 123 E CB -1.139 28.549 29.700 -0.020 0.000 0.758 123 E HN 0.321 nan 8.360 nan 0.000 0.467 124 G N 0.852 109.618 108.800 -0.057 0.000 2.402 124 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 124 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 124 G C 1.826 176.659 174.900 -0.112 0.000 1.162 124 G CA 0.812 45.870 45.100 -0.070 0.000 0.777 124 G HN 0.187 nan 8.290 nan 0.000 0.539 125 V N 0.590 120.413 119.914 -0.152 0.000 2.295 125 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 125 V C 2.759 178.707 176.094 -0.244 0.000 1.049 125 V CA 2.087 64.240 62.300 -0.246 0.000 1.024 125 V CB -0.495 31.114 31.823 -0.357 0.000 0.648 125 V HN 0.373 nan 8.190 nan 0.000 0.447 126 R N 0.148 120.557 120.500 -0.152 0.000 2.091 126 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 126 R C 2.301 178.513 176.300 -0.147 0.000 1.136 126 R CA 1.733 57.751 56.100 -0.136 0.000 0.959 126 R CB -0.452 29.805 30.300 -0.071 0.000 0.856 126 R HN 0.501 nan 8.270 nan 0.000 0.437 127 A N -0.266 122.485 122.820 -0.116 0.000 1.902 127 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 127 A C 2.180 179.695 177.584 -0.115 0.000 1.181 127 A CA 2.004 53.985 52.037 -0.093 0.000 0.623 127 A CB -0.868 18.093 19.000 -0.065 0.000 0.818 127 A HN 0.437 nan 8.150 nan 0.000 0.443 128 T N -0.346 114.117 114.554 -0.150 0.000 2.708 128 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 128 T C 1.907 176.443 174.700 -0.274 0.000 1.037 128 T CA 1.637 63.647 62.100 -0.150 0.000 1.146 128 T CB -0.404 68.389 68.868 -0.125 0.000 0.865 128 T HN 0.158 nan 8.240 nan 0.000 0.435 129 V N 2.406 122.003 119.914 -0.528 0.000 2.307 129 V HA -0.158 3.962 4.120 -0.001 0.000 0.245 129 V C 2.463 178.399 176.094 -0.263 0.000 1.045 129 V CA 1.487 63.363 62.300 -0.707 0.000 1.024 129 V CB -0.620 30.705 31.823 -0.831 0.000 0.651 129 V HN 0.416 nan 8.190 nan 0.000 0.449 130 N N 0.552 119.143 118.700 -0.181 0.000 2.149 130 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 130 N C 1.835 177.319 175.510 -0.043 0.000 1.019 130 N CA 1.672 54.672 53.050 -0.084 0.000 0.857 130 N CB -0.478 37.968 38.487 -0.069 0.000 0.997 130 N HN 0.507 nan 8.380 nan 0.000 0.426 131 A N 0.617 123.410 122.820 -0.046 0.000 1.930 131 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 131 A C 2.030 179.630 177.584 0.026 0.000 1.175 131 A CA 1.462 53.492 52.037 -0.011 0.000 0.627 131 A CB -0.491 18.502 19.000 -0.011 0.000 0.815 131 A HN 0.252 nan 8.150 nan 0.000 0.443 132 D N -0.115 120.323 120.400 0.062 0.000 2.117 132 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 132 D C 1.827 178.203 176.300 0.126 0.000 0.982 132 D CA 1.192 55.282 54.000 0.151 0.000 0.828 132 D CB -0.027 40.992 40.800 0.366 0.000 0.967 132 D HN 0.297 nan 8.370 nan 0.000 0.464 133 I N 1.454 122.085 120.570 0.101 0.000 2.252 133 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 133 I C 2.697 178.848 176.117 0.056 0.000 1.102 133 I CA 0.677 62.032 61.300 0.092 0.000 1.385 133 I CB -1.421 36.621 38.000 0.070 0.000 1.064 133 I HN -0.061 nan 8.210 nan 0.000 0.414 134 A N 0.690 123.527 122.820 0.028 0.000 1.902 134 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 134 A C 2.134 179.712 177.584 -0.011 0.000 1.181 134 A CA 2.270 54.311 52.037 0.007 0.000 0.623 134 A CB -0.872 18.125 19.000 -0.005 0.000 0.818 134 A HN 0.447 nan 8.150 nan 0.000 0.443 135 D N -0.405 119.992 120.400 -0.004 0.000 2.097 135 D HA -0.029 4.610 4.640 -0.001 0.000 0.195 135 D C 2.009 178.279 176.300 -0.049 0.000 0.989 135 D CA 1.643 55.625 54.000 -0.030 0.000 0.827 135 D CB -0.198 40.597 40.800 -0.007 0.000 0.966 135 D HN 0.336 nan 8.370 nan 0.000 0.456 136 A N -0.546 122.277 122.820 0.004 0.000 2.019 136 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 136 A C 2.106 179.703 177.584 0.020 0.000 1.164 136 A CA 2.045 54.096 52.037 0.022 0.000 0.644 136 A CB -0.867 18.185 19.000 0.088 0.000 0.805 136 A HN 0.441 nan 8.150 nan 0.000 0.449 137 T N -4.638 109.929 114.554 0.022 0.000 3.206 137 T HA 0.361 4.710 4.350 -0.001 0.000 0.253 137 T C 0.423 175.083 174.700 -0.067 0.000 1.042 137 T CA -0.091 62.050 62.100 0.068 0.000 0.931 137 T CB -0.090 68.843 68.868 0.107 0.000 1.029 137 T HN 0.305 nan 8.240 nan 0.000 0.564 138 R N 0.557 120.912 120.500 -0.243 0.000 3.516 138 R HA -0.143 4.196 4.340 -0.001 0.000 0.271 138 R C 1.394 177.609 176.300 -0.142 0.000 1.098 138 R CA 0.854 56.760 56.100 -0.324 0.000 0.732 138 R CB -2.440 27.460 30.300 -0.667 0.000 1.152 138 R HN 1.098 nan 8.270 nan 0.000 0.455 139 G N -1.515 107.239 108.800 -0.077 0.000 2.162 139 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.260 139 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.260 139 G C 0.841 175.738 174.900 -0.005 0.000 0.976 139 G CA 0.534 45.612 45.100 -0.037 0.000 0.655 139 G HN 0.421 nan 8.290 nan 0.000 0.533 140 M N -0.594 119.019 119.600 0.022 0.000 2.419 140 M HA 0.325 4.804 4.480 -0.001 0.000 0.264 140 M C 0.900 177.226 176.300 0.042 0.000 1.082 140 M CA 1.249 56.579 55.300 0.050 0.000 1.119 140 M CB 0.324 32.988 32.600 0.107 0.000 1.398 140 M HN 0.258 nan 8.290 nan 0.000 0.453 141 I N 0.099 120.692 120.570 0.038 0.000 2.563 141 I HA 0.192 4.361 4.170 -0.001 0.000 0.276 141 I C 0.565 176.692 176.117 0.016 0.000 1.074 141 I CA -0.223 61.094 61.300 0.029 0.000 1.124 141 I CB 1.054 39.077 38.000 0.038 0.000 1.225 141 I HN 0.108 nan 8.210 nan 0.000 0.482 142 R N 2.414 122.918 120.500 0.006 0.000 2.246 142 R HA 0.112 4.452 4.340 -0.001 0.000 0.199 142 R C 0.485 176.780 176.300 -0.008 0.000 0.984 142 R CA 0.566 56.664 56.100 -0.003 0.000 1.015 142 R CB 0.436 30.732 30.300 -0.007 0.000 0.930 142 R HN 0.461 nan 8.270 nan 0.000 0.475 143 E N 0.982 121.179 120.200 -0.006 0.000 3.352 143 E HA 0.029 4.379 4.350 -0.001 0.000 0.254 143 E C 0.061 176.657 176.600 -0.007 0.000 1.229 143 E CA -0.141 56.251 56.400 -0.012 0.000 0.949 143 E CB 0.715 30.407 29.700 -0.013 0.000 1.373 143 E HN -0.009 nan 8.360 nan 0.000 0.392 144 L N 2.796 124.017 121.223 -0.004 0.000 2.017 144 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 144 L C 0.187 177.059 176.870 0.003 0.000 1.073 144 L CA 1.780 56.623 54.840 0.006 0.000 0.745 144 L CB 0.071 42.140 42.059 0.017 0.000 0.894 144 L HN 0.419 nan 8.230 nan 0.000 0.432 145 L N 1.473 122.688 121.223 -0.014 0.000 2.255 145 L HA 0.348 4.687 4.340 -0.001 0.000 0.289 145 L C -2.076 174.784 176.870 -0.017 0.000 1.046 145 L CA -2.032 52.799 54.840 -0.016 0.000 0.816 145 L CB 0.455 42.493 42.059 -0.036 0.000 1.197 145 L HN 0.010 nan 8.230 nan 0.000 0.427 146 P HA 0.010 nan 4.420 nan 0.000 0.271 146 P C -0.954 176.339 177.300 -0.013 0.000 1.233 146 P CA -0.554 62.539 63.100 -0.011 0.000 0.789 146 P CB 0.360 32.055 31.700 -0.009 0.000 0.951 147 Q N 0.678 120.470 119.800 -0.013 0.000 2.315 147 Q HA 0.237 4.577 4.340 -0.001 0.000 0.289 147 Q C 0.844 176.838 176.000 -0.009 0.000 1.044 147 Q CA 0.231 56.027 55.803 -0.012 0.000 0.920 147 Q CB -0.693 28.038 28.738 -0.011 0.000 1.214 147 Q HN 0.798 nan 8.270 nan 0.000 0.392 148 G N 1.852 110.648 108.800 -0.007 0.000 2.179 148 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.260 148 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.260 148 G C 0.798 175.696 174.900 -0.003 0.000 0.977 148 G CA 0.379 45.477 45.100 -0.004 0.000 0.641 148 G HN 1.085 nan 8.290 nan 0.000 0.533 149 A N -0.701 122.116 122.820 -0.004 0.000 1.969 149 A HA 0.463 4.782 4.320 -0.001 0.000 0.218 149 A C 1.334 178.920 177.584 0.004 0.000 1.169 149 A CA 1.780 53.815 52.037 -0.003 0.000 0.635 149 A CB 0.096 19.093 19.000 -0.005 0.000 0.810 149 A HN 1.107 nan 8.150 nan 0.000 0.445 150 V N 2.064 121.988 119.914 0.017 0.000 2.333 150 V HA 0.378 4.497 4.120 -0.001 0.000 0.274 150 V C 0.321 176.448 176.094 0.055 0.000 1.028 150 V CA -0.037 62.296 62.300 0.055 0.000 0.851 150 V CB 0.634 32.506 31.823 0.081 0.000 1.000 150 V HN 0.509 nan 8.190 nan 0.000 0.456 151 T N 2.860 117.437 114.554 0.039 0.000 2.945 151 T HA 0.464 4.813 4.350 -0.001 0.000 0.286 151 T C -2.052 172.680 174.700 0.053 0.000 1.025 151 T CA -2.267 59.850 62.100 0.028 0.000 1.039 151 T CB 2.013 70.877 68.868 -0.006 0.000 1.068 151 T HN 0.324 nan 8.240 nan 0.000 0.497 152 P HA -0.048 nan 4.420 nan 0.000 0.225 152 P C 0.946 178.272 177.300 0.044 0.000 1.148 152 P CA 0.778 63.922 63.100 0.073 0.000 0.779 152 P CB 0.013 31.743 31.700 0.049 0.000 0.780 153 D N -1.623 118.771 120.400 -0.010 0.000 2.350 153 D HA -0.022 4.617 4.640 -0.001 0.000 0.213 153 D C 0.672 176.886 176.300 -0.144 0.000 1.031 153 D CA 0.127 54.098 54.000 -0.049 0.000 0.861 153 D CB -0.527 40.249 40.800 -0.040 0.000 0.926 153 D HN 0.170 nan 8.370 nan 0.000 0.520 154 L N 0.438 121.518 121.223 -0.239 0.000 2.452 154 L HA 0.220 4.559 4.340 -0.001 0.000 0.267 154 L C 1.535 177.936 176.870 -0.781 0.000 1.188 154 L CA -0.187 54.335 54.840 -0.530 0.000 0.821 154 L CB 0.805 42.455 42.059 -0.682 0.000 1.102 154 L HN -0.168 nan 8.230 nan 0.000 0.470 155 R N 1.097 121.149 120.500 -0.747 0.000 2.544 155 R HA 0.468 4.807 4.340 -0.001 0.000 0.303 155 R C -0.676 175.452 176.300 -0.288 0.000 0.939 155 R CA 0.062 55.895 56.100 -0.445 0.000 1.102 155 R CB 1.138 31.350 30.300 -0.147 0.000 1.440 155 R HN 0.679 nan 8.270 nan 0.000 0.532 156 A N 0.691 123.244 122.820 -0.444 0.000 2.594 156 A HA 0.701 5.021 4.320 -0.001 0.000 0.296 156 A C -1.446 176.172 177.584 0.055 0.000 1.056 156 A CA -0.554 51.498 52.037 0.024 0.000 0.693 156 A CB 1.350 20.387 19.000 0.061 0.000 1.278 156 A HN 0.059 nan 8.150 nan 0.000 0.408 157 I N 1.601 122.377 120.570 0.343 0.000 2.534 157 I HA 0.406 4.575 4.170 -0.001 0.000 0.288 157 I C -1.277 175.099 176.117 0.431 0.000 1.077 157 I CA -0.694 60.801 61.300 0.324 0.000 1.051 157 I CB 2.039 40.239 38.000 0.334 0.000 1.234 157 I HN 0.606 nan 8.210 nan 0.000 0.425 158 L N 7.205 128.613 121.223 0.309 0.000 2.287 158 L HA 0.686 5.026 4.340 -0.001 0.000 0.287 158 L C -0.044 177.005 176.870 0.299 0.000 1.022 158 L CA 0.322 55.341 54.840 0.298 0.000 0.814 158 L CB 1.500 43.697 42.059 0.229 0.000 1.217 158 L HN 0.725 nan 8.230 nan 0.000 0.420 159 T N 1.611 116.372 114.554 0.345 0.000 2.908 159 T HA 0.554 4.903 4.350 -0.001 0.000 0.290 159 T C -0.774 174.070 174.700 0.240 0.000 1.034 159 T CA -0.880 61.408 62.100 0.314 0.000 1.010 159 T CB 1.610 70.736 68.868 0.430 0.000 1.068 159 T HN 0.693 nan 8.240 nan 0.000 0.481 160 N N 0.543 119.373 118.700 0.217 0.000 2.260 160 N HA 0.564 5.303 4.740 -0.001 0.000 0.293 160 N C -1.693 173.951 175.510 0.222 0.000 1.058 160 N CA -0.597 52.572 53.050 0.197 0.000 0.824 160 N CB 2.379 40.958 38.487 0.154 0.000 1.551 160 N HN 1.069 nan 8.380 nan 0.000 0.475 161 A N 2.441 125.397 122.820 0.227 0.000 2.401 161 A HA 0.746 5.066 4.320 -0.001 0.000 0.310 161 A C -1.577 176.153 177.584 0.243 0.000 1.075 161 A CA -0.621 51.545 52.037 0.216 0.000 0.746 161 A CB 1.505 20.613 19.000 0.180 0.000 1.277 161 A HN 0.595 nan 8.150 nan 0.000 0.425 162 L N 1.009 122.370 121.223 0.230 0.000 2.422 162 L HA 0.905 5.245 4.340 -0.001 0.000 0.264 162 L C -1.714 175.277 176.870 0.202 0.000 0.984 162 L CA -0.223 54.730 54.840 0.188 0.000 0.819 162 L CB 1.895 44.058 42.059 0.174 0.000 1.330 162 L HN 0.858 nan 8.230 nan 0.000 0.410 163 W N 5.624 126.911 121.300 -0.021 0.000 2.957 163 W HA 0.831 5.491 4.660 -0.001 0.000 0.336 163 W C -1.732 174.747 176.519 -0.066 0.000 1.087 163 W CA -0.394 56.932 57.345 -0.033 0.000 1.235 163 W CB 1.911 31.356 29.460 -0.026 0.000 1.399 163 W HN 0.870 nan 8.180 nan 0.000 0.480 164 A N 5.668 127.857 122.820 -1.051 0.000 2.459 164 A HA 0.596 4.915 4.320 -0.001 0.000 0.296 164 A C -1.708 175.195 177.584 -1.135 0.000 1.039 164 A CA -0.820 50.584 52.037 -1.054 0.000 0.698 164 A CB 2.020 20.709 19.000 -0.519 0.000 1.261 164 A HN 0.381 nan 8.150 nan 0.000 0.405 165 K N 2.548 122.281 120.400 -1.111 0.000 2.530 165 K HA 0.591 4.910 4.320 -0.001 0.000 0.230 165 K C -0.336 176.000 176.600 -0.440 0.000 1.002 165 K CA -0.152 55.740 56.287 -0.658 0.000 1.014 165 K CB 1.030 33.261 32.500 -0.448 0.000 1.286 165 K HN 0.977 nan 8.250 nan 0.000 0.480 166 A N 4.330 126.897 122.820 -0.422 0.000 2.401 166 A HA 0.407 4.727 4.320 -0.001 0.000 0.259 166 A C -0.282 177.035 177.584 -0.445 0.000 1.103 166 A CA -0.239 51.573 52.037 -0.376 0.000 0.789 166 A CB 0.308 19.076 19.000 -0.386 0.000 1.035 166 A HN 0.713 nan 8.150 nan 0.000 0.491 167 R N 1.835 122.189 120.500 -0.244 0.000 2.360 167 R HA 0.222 4.561 4.340 -0.001 0.000 0.318 167 R C -1.340 175.007 176.300 0.077 0.000 0.950 167 R CA -0.192 55.818 56.100 -0.149 0.000 0.837 167 R CB 1.215 31.513 30.300 -0.004 0.000 1.165 167 R HN 0.849 nan 8.270 nan 0.000 0.458 168 W N 2.266 123.640 121.300 0.123 0.000 2.257 168 W HA -0.075 4.584 4.660 -0.001 0.000 0.337 168 W C 1.765 178.342 176.519 0.098 0.000 1.321 168 W CA -0.205 57.195 57.345 0.092 0.000 1.267 168 W CB 0.477 29.987 29.460 0.084 0.000 1.187 168 W HN 0.678 nan 8.180 nan 0.000 0.565 169 T N -1.343 113.372 114.554 0.269 0.000 2.867 169 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 169 T C 0.710 175.465 174.700 0.092 0.000 1.057 169 T CA 0.957 63.081 62.100 0.041 0.000 1.136 169 T CB -0.181 68.662 68.868 -0.041 0.000 0.874 169 T HN 0.336 nan 8.240 nan 0.000 0.466 170 T N 3.716 118.319 114.554 0.082 0.000 3.064 170 T HA 0.476 4.825 4.350 -0.001 0.000 0.367 170 T C -2.814 171.881 174.700 -0.008 0.000 1.202 170 T CA -1.195 60.907 62.100 0.003 0.000 1.133 170 T CB 1.593 70.400 68.868 -0.100 0.000 1.074 170 T HN 0.149 nan 8.240 nan 0.000 0.519 171 P HA 0.220 nan 4.420 nan 0.000 0.270 171 P C -0.414 176.927 177.300 0.069 0.000 1.223 171 P CA -0.432 62.812 63.100 0.240 0.000 0.785 171 P CB 0.386 32.243 31.700 0.262 0.000 0.923 172 F N 0.234 120.260 119.950 0.126 0.000 2.429 172 F HA 0.122 4.649 4.527 -0.001 0.000 0.348 172 F C 1.440 177.263 175.800 0.039 0.000 1.109 172 F CA 0.136 58.163 58.000 0.046 0.000 1.232 172 F CB 0.159 39.186 39.000 0.045 0.000 1.157 172 F HN 0.214 nan 8.300 nan 0.000 0.564 173 E N 1.921 122.202 120.200 0.135 0.000 2.257 173 E HA 0.218 4.567 4.350 -0.001 0.000 0.278 173 E C 0.691 177.278 176.600 -0.021 0.000 1.049 173 E CA -0.097 56.309 56.400 0.011 0.000 0.876 173 E CB 1.187 30.791 29.700 -0.159 0.000 1.035 173 E HN 0.804 nan 8.360 nan 0.000 0.419 174 A N 3.886 126.738 122.820 0.054 0.000 1.892 174 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 174 A C 1.834 179.453 177.584 0.059 0.000 1.188 174 A CA 2.276 54.359 52.037 0.076 0.000 0.631 174 A CB -0.931 18.134 19.000 0.108 0.000 0.822 174 A HN 0.872 nan 8.150 nan 0.000 0.447 175 H N -1.341 117.785 119.070 0.093 0.000 2.545 175 H HA 0.215 4.770 4.556 -0.001 0.000 0.282 175 H C 1.223 176.602 175.328 0.086 0.000 1.020 175 H CA 1.200 57.294 56.048 0.076 0.000 1.243 175 H CB -0.429 29.368 29.762 0.058 0.000 1.377 175 H HN 0.398 nan 8.280 nan 0.000 0.581 176 L N 0.411 121.467 121.223 -0.279 0.000 2.592 176 L HA 0.141 4.480 4.340 -0.001 0.000 0.227 176 L C 0.201 177.144 176.870 0.121 0.000 1.127 176 L CA -0.049 54.735 54.840 -0.093 0.000 0.884 176 L CB 0.145 42.122 42.059 -0.136 0.000 1.065 176 L HN 0.191 nan 8.230 nan 0.000 0.457 177 T N 2.409 117.040 114.554 0.128 0.000 2.779 177 T HA 0.359 4.708 4.350 -0.001 0.000 0.296 177 T C 0.130 174.941 174.700 0.185 0.000 0.938 177 T CA -0.213 62.001 62.100 0.189 0.000 1.119 177 T CB 0.474 69.403 68.868 0.103 0.000 0.891 177 T HN 0.370 nan 8.240 nan 0.000 0.526 178 R N 1.546 122.205 120.500 0.266 0.000 2.799 178 R HA 0.610 4.949 4.340 -0.001 0.000 0.270 178 R C -1.092 175.369 176.300 0.268 0.000 1.010 178 R CA -1.184 55.037 56.100 0.203 0.000 0.916 178 R CB 1.124 31.497 30.300 0.122 0.000 1.228 178 R HN 0.189 nan 8.270 nan 0.000 0.469 179 E N 0.220 120.539 120.200 0.198 0.000 2.398 179 E HA 0.364 4.713 4.350 -0.001 0.000 0.263 179 E C -0.059 176.697 176.600 0.260 0.000 1.046 179 E CA 0.338 56.874 56.400 0.226 0.000 0.908 179 E CB 1.449 31.235 29.700 0.143 0.000 0.963 179 E HN 0.772 nan 8.360 nan 0.000 0.431 180 G N 0.539 109.570 108.800 0.384 0.000 2.687 180 G HA2 0.406 4.366 3.960 -0.001 0.000 0.291 180 G HA3 0.406 4.366 3.960 -0.001 0.000 0.291 180 G C -1.128 173.989 174.900 0.361 0.000 1.420 180 G CA -0.567 44.663 45.100 0.216 0.000 0.796 180 G HN 0.302 nan 8.290 nan 0.000 0.485 181 T N 0.753 115.421 114.554 0.191 0.000 2.767 181 T HA 0.516 4.865 4.350 -0.001 0.000 0.284 181 T C -1.409 173.517 174.700 0.377 0.000 0.973 181 T CA 0.032 62.280 62.100 0.247 0.000 0.996 181 T CB 0.924 69.851 68.868 0.099 0.000 0.927 181 T HN 0.360 nan 8.240 nan 0.000 0.456 182 F N 3.802 123.913 119.950 0.267 0.000 2.467 182 F HA 0.478 5.005 4.527 -0.001 0.000 0.336 182 F C 0.067 175.927 175.800 0.099 0.000 1.123 182 F CA -1.288 56.850 58.000 0.230 0.000 0.964 182 F CB 1.014 40.098 39.000 0.140 0.000 1.136 182 F HN 0.239 nan 8.300 nan 0.000 0.447 183 R N 4.415 124.829 120.500 -0.143 0.000 2.308 183 R HA 0.180 4.520 4.340 -0.001 0.000 0.325 183 R C 0.137 176.478 176.300 0.067 0.000 1.161 183 R CA -0.113 55.967 56.100 -0.034 0.000 1.022 183 R CB 0.069 30.295 30.300 -0.123 0.000 1.091 183 R HN 0.796 nan 8.270 nan 0.000 0.497 184 T N -0.850 113.860 114.554 0.260 0.000 2.847 184 T HA 0.324 4.673 4.350 -0.001 0.000 0.279 184 T C -1.617 173.153 174.700 0.117 0.000 0.984 184 T CA -1.751 60.506 62.100 0.261 0.000 0.988 184 T CB 1.563 70.555 68.868 0.205 0.000 1.040 184 T HN 0.120 nan 8.240 nan 0.000 0.528 185 P HA 0.093 nan 4.420 nan 0.000 0.228 185 P C 0.835 178.158 177.300 0.040 0.000 1.151 185 P CA 0.654 63.784 63.100 0.049 0.000 0.770 185 P CB 0.102 31.828 31.700 0.042 0.000 0.786 186 R N -0.866 119.663 120.500 0.048 0.000 2.507 186 R HA 0.452 4.792 4.340 -0.001 0.000 0.298 186 R C 0.579 176.904 176.300 0.041 0.000 0.999 186 R CA 0.159 56.281 56.100 0.036 0.000 1.082 186 R CB 0.272 30.590 30.300 0.030 0.000 1.246 186 R HN 0.115 nan 8.270 nan 0.000 0.553 187 G N 2.078 110.908 108.800 0.050 0.000 2.555 187 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 187 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 187 G C -3.020 171.925 174.900 0.075 0.000 1.275 187 G CA -1.273 43.856 45.100 0.049 0.000 0.871 187 G HN -0.076 nan 8.290 nan 0.000 0.603 188 P HA 0.358 nan 4.420 nan 0.000 0.271 188 P C -0.738 176.625 177.300 0.106 0.000 1.216 188 P CA 0.306 63.461 63.100 0.092 0.000 0.771 188 P CB 0.975 32.712 31.700 0.061 0.000 0.864 189 K N 2.600 123.092 120.400 0.153 0.000 2.464 189 K HA 0.419 4.738 4.320 -0.001 0.000 0.253 189 K C -0.163 176.534 176.600 0.161 0.000 0.933 189 K CA -0.960 55.403 56.287 0.128 0.000 0.801 189 K CB 2.141 34.700 32.500 0.098 0.000 1.271 189 K HN 0.278 nan 8.250 nan 0.000 0.430 190 R N 1.936 122.510 120.500 0.122 0.000 2.216 190 R HA 0.283 4.623 4.340 -0.001 0.000 0.332 190 R C -0.128 176.244 176.300 0.120 0.000 1.056 190 R CA -0.372 55.815 56.100 0.144 0.000 0.901 190 R CB 0.444 30.807 30.300 0.105 0.000 1.039 190 R HN 0.556 nan 8.270 nan 0.000 0.456 191 V N 0.152 120.164 119.914 0.164 0.000 3.078 191 V HA 0.682 4.802 4.120 -0.001 0.000 0.311 191 V C -2.598 173.544 176.094 0.079 0.000 1.138 191 V CA -2.757 59.567 62.300 0.040 0.000 1.007 191 V CB 2.714 34.460 31.823 -0.128 0.000 1.045 191 V HN 0.504 nan 8.190 nan 0.000 0.432 192 P HA 0.357 nan 4.420 nan 0.000 0.276 192 P C -1.360 175.909 177.300 -0.052 0.000 1.243 192 P CA 0.279 63.410 63.100 0.052 0.000 0.768 192 P CB 0.345 32.053 31.700 0.014 0.000 0.856 193 F N 2.544 122.516 119.950 0.035 0.000 2.458 193 F HA 0.431 4.958 4.527 -0.001 0.000 0.336 193 F C 1.016 176.727 175.800 -0.150 0.000 1.114 193 F CA -0.796 57.160 58.000 -0.072 0.000 0.987 193 F CB 1.552 40.496 39.000 -0.093 0.000 1.130 193 F HN 0.077 nan 8.300 nan 0.000 0.458 194 M N 3.496 123.016 119.600 -0.133 0.000 2.249 194 M HA 0.351 4.830 4.480 -0.001 0.000 0.351 194 M C -1.129 175.072 176.300 -0.164 0.000 1.180 194 M CA -0.190 55.000 55.300 -0.184 0.000 1.127 194 M CB 0.972 33.157 32.600 -0.692 0.000 1.546 194 M HN 0.547 nan 8.290 nan 0.000 0.461 195 H N 1.268 120.489 119.070 0.250 0.000 2.538 195 H HA 0.679 5.234 4.556 -0.001 0.000 0.353 195 H C -1.001 174.499 175.328 0.287 0.000 1.109 195 H CA -0.765 55.440 56.048 0.261 0.000 1.192 195 H CB 1.691 31.529 29.762 0.126 0.000 1.555 195 H HN 0.513 nan 8.280 nan 0.000 0.518 196 R N 1.973 122.634 120.500 0.268 0.000 2.536 196 R HA 0.357 4.697 4.340 -0.001 0.000 0.269 196 R C -1.586 174.703 176.300 -0.018 0.000 1.113 196 R CA -0.518 55.587 56.100 0.009 0.000 0.948 196 R CB 1.527 31.590 30.300 -0.395 0.000 1.237 196 R HN 0.705 nan 8.270 nan 0.000 0.441 197 T N 4.328 118.862 114.554 -0.032 0.000 2.791 197 T HA 0.456 4.806 4.350 -0.001 0.000 0.288 197 T C -1.024 173.636 174.700 -0.067 0.000 0.999 197 T CA -0.506 61.572 62.100 -0.036 0.000 0.952 197 T CB 1.059 69.919 68.868 -0.013 0.000 0.938 197 T HN 0.525 nan 8.240 nan 0.000 0.444 198 K N 2.101 122.453 120.400 -0.080 0.000 2.625 198 K HA 0.363 4.683 4.320 -0.001 0.000 0.284 198 K C -0.696 175.859 176.600 -0.075 0.000 0.984 198 K CA -0.772 55.464 56.287 -0.085 0.000 0.865 198 K CB 1.429 33.856 32.500 -0.122 0.000 1.468 198 K HN 0.632 nan 8.250 nan 0.000 0.407 199 T N 1.178 115.695 114.554 -0.063 0.000 2.888 199 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 199 T C 0.436 175.108 174.700 -0.048 0.000 1.001 199 T CA -0.260 61.812 62.100 -0.046 0.000 1.147 199 T CB -0.036 68.808 68.868 -0.039 0.000 0.931 199 T HN 0.613 nan 8.240 nan 0.000 0.541 200 M N 0.594 120.184 119.600 -0.017 0.000 2.833 200 M HA 0.578 5.057 4.480 -0.001 0.000 0.270 200 M C -3.410 172.927 176.300 0.062 0.000 1.209 200 M CA -2.446 52.855 55.300 0.001 0.000 0.826 200 M CB 1.323 33.911 32.600 -0.020 0.000 1.657 200 M HN 0.167 nan 8.290 nan 0.000 0.492 201 P HA 0.254 nan 4.420 nan 0.000 0.271 201 P C -1.994 175.426 177.300 0.201 0.000 1.220 201 P CA 0.402 63.578 63.100 0.127 0.000 0.768 201 P CB 0.069 31.834 31.700 0.108 0.000 0.848 202 Y N 2.888 123.226 120.300 0.062 0.000 2.492 202 Y HA 0.700 5.249 4.550 -0.001 0.000 0.346 202 Y C -1.513 174.432 175.900 0.075 0.000 0.997 202 Y CA -1.005 57.133 58.100 0.064 0.000 1.025 202 Y CB 1.617 40.104 38.460 0.045 0.000 1.263 202 Y HN 0.556 nan 8.280 nan 0.000 0.454 203 A N 3.113 125.523 122.820 -0.683 0.000 2.594 203 A HA 0.727 5.047 4.320 -0.001 0.000 0.295 203 A C -1.409 175.805 177.584 -0.617 0.000 1.071 203 A CA -0.464 51.264 52.037 -0.515 0.000 0.685 203 A CB 1.877 20.779 19.000 -0.163 0.000 1.285 203 A HN 0.758 nan 8.150 nan 0.000 0.405 204 T N -0.278 114.063 114.554 -0.355 0.000 2.912 204 T HA 0.803 5.152 4.350 -0.001 0.000 0.299 204 T C -1.174 173.494 174.700 -0.053 0.000 1.052 204 T CA 0.342 62.338 62.100 -0.173 0.000 0.996 204 T CB 1.334 70.135 68.868 -0.112 0.000 1.070 204 T HN 2.352 nan 8.240 nan 0.000 0.465 205 A N 3.800 126.637 122.820 0.029 0.000 2.530 205 A HA 0.648 4.967 4.320 -0.001 0.000 0.297 205 A C -0.010 177.651 177.584 0.127 0.000 1.059 205 A CA -0.708 51.353 52.037 0.040 0.000 0.782 205 A CB 0.959 19.949 19.000 -0.016 0.000 1.301 205 A HN 0.826 nan 8.150 nan 0.000 0.394 206 R N 1.055 121.618 120.500 0.106 0.000 3.516 206 R HA -0.241 4.098 4.340 -0.001 0.000 0.271 206 R C 1.219 177.647 176.300 0.214 0.000 1.098 206 R CA 1.925 58.116 56.100 0.151 0.000 0.732 206 R CB -2.200 28.198 30.300 0.163 0.000 1.152 206 R HN 2.743 nan 8.270 nan 0.000 0.455 207 G N -2.499 106.384 108.800 0.137 0.000 2.225 207 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.254 207 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.254 207 G C 0.074 174.992 174.900 0.029 0.000 0.988 207 G CA 0.311 45.445 45.100 0.056 0.000 0.625 207 G HN 0.300 nan 8.290 nan 0.000 0.527 208 W N 1.004 122.292 121.300 -0.019 0.000 2.237 208 W HA 0.786 5.445 4.660 -0.001 0.000 0.335 208 W C 1.016 177.514 176.519 -0.035 0.000 1.230 208 W CA -0.361 56.971 57.345 -0.021 0.000 1.253 208 W CB 0.585 30.027 29.460 -0.031 0.000 1.129 208 W HN 0.094 nan 8.180 nan 0.000 0.590 209 R N 2.394 123.026 120.500 0.221 0.000 2.686 209 R HA 0.719 5.058 4.340 -0.001 0.000 0.283 209 R C -0.979 175.411 176.300 0.149 0.000 0.978 209 R CA -1.120 55.053 56.100 0.121 0.000 0.897 209 R CB 2.416 32.821 30.300 0.175 0.000 1.192 209 R HN 0.556 nan 8.270 nan 0.000 0.457 210 M N 2.470 122.102 119.600 0.054 0.000 2.470 210 M HA 0.493 4.972 4.480 -0.001 0.000 0.285 210 M C -1.685 174.707 176.300 0.152 0.000 1.213 210 M CA -0.883 54.484 55.300 0.112 0.000 0.901 210 M CB 2.436 35.080 32.600 0.074 0.000 1.718 210 M HN 0.544 nan 8.290 nan 0.000 0.469 211 V N -0.158 119.869 119.914 0.188 0.000 3.040 211 V HA 0.873 4.993 4.120 -0.001 0.000 0.312 211 V C -0.904 175.272 176.094 0.136 0.000 1.115 211 V CA -0.403 62.014 62.300 0.195 0.000 0.998 211 V CB 1.994 33.928 31.823 0.185 0.000 1.042 211 V HN 0.873 nan 8.190 nan 0.000 0.433 212 T N 3.719 118.338 114.554 0.108 0.000 2.840 212 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 212 T C -0.504 174.213 174.700 0.028 0.000 0.991 212 T CA -0.246 61.901 62.100 0.077 0.000 0.964 212 T CB 1.131 70.041 68.868 0.070 0.000 0.954 212 T HN 0.680 nan 8.240 nan 0.000 0.438 213 L N 3.919 125.141 121.223 -0.002 0.000 2.281 213 L HA 0.320 4.660 4.340 -0.001 0.000 0.285 213 L C 0.780 177.695 176.870 0.075 0.000 1.074 213 L CA -0.804 53.982 54.840 -0.091 0.000 0.817 213 L CB 0.429 42.230 42.059 -0.430 0.000 1.168 213 L HN 0.593 nan 8.230 nan 0.000 0.434 214 H N 3.537 122.596 119.070 -0.018 0.000 2.722 214 H HA 0.561 5.116 4.556 -0.001 0.000 0.328 214 H C -0.743 174.658 175.328 0.121 0.000 1.067 214 H CA -0.118 55.936 56.048 0.010 0.000 1.447 214 H CB 1.432 31.159 29.762 -0.059 0.000 1.469 214 H HN 0.735 nan 8.280 nan 0.000 0.544 215 A N 5.335 128.111 122.820 -0.072 0.000 2.485 215 A HA 0.372 4.692 4.320 -0.001 0.000 0.292 215 A C -0.624 176.882 177.584 -0.130 0.000 1.147 215 A CA -0.774 51.295 52.037 0.053 0.000 0.750 215 A CB 1.202 20.255 19.000 0.089 0.000 1.331 215 A HN 0.869 nan 8.150 nan 0.000 0.419 216 H N 0.210 119.277 119.070 -0.004 0.000 2.671 216 H HA 0.118 4.674 4.556 -0.001 0.000 0.372 216 H C -0.468 174.814 175.328 -0.077 0.000 1.227 216 H CA 1.386 57.423 56.048 -0.019 0.000 1.426 216 H CB 0.472 30.229 29.762 -0.008 0.000 1.480 216 H HN 0.750 nan 8.280 nan 0.000 0.611 217 D N 1.293 121.742 120.400 0.082 0.000 2.697 217 D HA -0.203 4.436 4.640 -0.001 0.000 0.235 217 D C 0.250 176.515 176.300 -0.059 0.000 1.167 217 D CA 1.405 55.408 54.000 0.005 0.000 0.656 217 D CB -1.266 39.533 40.800 -0.002 0.000 1.025 217 D HN 0.719 nan 8.370 nan 0.000 0.419 218 E N -2.757 117.386 120.200 -0.094 0.000 3.370 218 E HA -0.262 4.087 4.350 -0.001 0.000 0.291 218 E C 0.111 176.618 176.600 -0.154 0.000 0.916 218 E CA 0.578 56.899 56.400 -0.131 0.000 0.981 218 E CB -1.001 28.646 29.700 -0.089 0.000 1.498 218 E HN 0.521 nan 8.360 nan 0.000 0.452 219 L N 0.368 121.498 121.223 -0.155 0.000 2.334 219 L HA 0.660 5.000 4.340 -0.001 0.000 0.277 219 L C 0.261 177.040 176.870 -0.150 0.000 1.075 219 L CA -0.126 54.630 54.840 -0.139 0.000 0.804 219 L CB 1.326 43.308 42.059 -0.129 0.000 1.174 219 L HN 0.139 nan 8.230 nan 0.000 0.438 220 A N 2.842 125.601 122.820 -0.100 0.000 2.539 220 A HA 0.816 5.135 4.320 -0.001 0.000 0.296 220 A C -1.426 176.185 177.584 0.046 0.000 1.073 220 A CA -0.484 51.515 52.037 -0.065 0.000 0.700 220 A CB 2.031 20.926 19.000 -0.175 0.000 1.296 220 A HN 0.333 nan 8.150 nan 0.000 0.405 221 V N 2.804 122.800 119.914 0.136 0.000 2.447 221 V HA 0.322 4.442 4.120 -0.001 0.000 0.292 221 V C -1.171 175.014 176.094 0.151 0.000 1.021 221 V CA -0.785 61.629 62.300 0.189 0.000 0.850 221 V CB 1.528 33.580 31.823 0.382 0.000 1.005 221 V HN 0.885 nan 8.190 nan 0.000 0.426 222 D N 3.454 123.942 120.400 0.147 0.000 2.256 222 D HA 0.466 5.106 4.640 -0.001 0.000 0.250 222 D C -0.423 175.967 176.300 0.150 0.000 1.093 222 D CA -0.031 54.062 54.000 0.154 0.000 0.882 222 D CB 2.626 43.539 40.800 0.188 0.000 1.185 222 D HN 0.262 nan 8.370 nan 0.000 0.437 223 V N 3.223 123.225 119.914 0.148 0.000 2.407 223 V HA 0.307 4.427 4.120 -0.001 0.000 0.291 223 V C -0.384 175.808 176.094 0.163 0.000 1.018 223 V CA -0.749 61.645 62.300 0.157 0.000 0.842 223 V CB 1.411 33.327 31.823 0.155 0.000 0.996 223 V HN 0.284 nan 8.190 nan 0.000 0.426 224 L N 5.938 127.270 121.223 0.181 0.000 2.346 224 L HA 0.631 4.971 4.340 -0.001 0.000 0.276 224 L C -0.451 176.565 176.870 0.244 0.000 1.006 224 L CA -0.193 54.794 54.840 0.245 0.000 0.817 224 L CB 1.768 44.012 42.059 0.309 0.000 1.272 224 L HN 0.439 nan 8.230 nan 0.000 0.421 225 L N 5.277 126.621 121.223 0.202 0.000 2.325 225 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 225 L C -2.115 174.636 176.870 -0.198 0.000 1.004 225 L CA -1.577 53.281 54.840 0.031 0.000 0.823 225 L CB 2.161 44.230 42.059 0.017 0.000 1.236 225 L HN 0.408 nan 8.230 nan 0.000 0.415 226 P HA 0.267 nan 4.420 nan 0.000 0.274 226 P C -2.709 174.108 177.300 -0.805 0.000 1.256 226 P CA -1.713 60.534 63.100 -1.422 0.000 0.795 226 P CB -0.137 30.868 31.700 -1.157 0.000 1.038 227 P HA 0.045 nan 4.420 nan 0.000 0.269 227 P C 1.309 178.442 177.300 -0.279 0.000 1.209 227 P CA 0.364 63.221 63.100 -0.404 0.000 0.776 227 P CB -0.109 31.400 31.700 -0.318 0.000 0.876 228 G N 1.401 110.094 108.800 -0.179 0.000 2.498 228 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 228 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 228 G C 1.123 175.955 174.900 -0.114 0.000 1.119 228 G CA 1.014 46.032 45.100 -0.136 0.000 0.766 228 G HN 0.588 nan 8.290 nan 0.000 0.552 229 T N -2.591 111.896 114.554 -0.111 0.000 3.113 229 T HA 0.041 4.390 4.350 -0.001 0.000 0.263 229 T C 0.895 175.546 174.700 -0.081 0.000 1.143 229 T CA 0.749 62.801 62.100 -0.079 0.000 1.090 229 T CB 0.107 68.939 68.868 -0.059 0.000 0.922 229 T HN 0.216 nan 8.240 nan 0.000 0.521 230 N N 0.056 118.684 118.700 -0.120 0.000 2.946 230 N HA 0.444 5.184 4.740 -0.001 0.000 0.213 230 N C 0.540 175.959 175.510 -0.152 0.000 1.440 230 N CA 0.197 53.185 53.050 -0.104 0.000 0.745 230 N CB 0.577 39.023 38.487 -0.069 0.000 1.471 230 N HN 0.124 nan 8.380 nan 0.000 0.569 231 A N 1.137 123.880 122.820 -0.130 0.000 2.178 231 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 231 A C 1.665 179.192 177.584 -0.095 0.000 1.157 231 A CA 1.670 53.625 52.037 -0.138 0.000 0.689 231 A CB -0.123 18.812 19.000 -0.108 0.000 0.787 231 A HN 0.591 nan 8.150 nan 0.000 0.465 232 A N -1.023 121.763 122.820 -0.057 0.000 2.308 232 A HA 0.653 4.973 4.320 -0.001 0.000 0.217 232 A C 1.166 178.770 177.584 0.033 0.000 1.216 232 A CA 0.535 52.569 52.037 -0.005 0.000 0.864 232 A CB -0.612 18.390 19.000 0.004 0.000 0.902 232 A HN 0.884 nan 8.150 nan 0.000 0.499 233 A N -0.118 122.707 122.820 0.008 0.000 2.483 233 A HA 0.486 4.805 4.320 -0.001 0.000 0.238 233 A C 0.015 177.795 177.584 0.327 0.000 1.070 233 A CA 0.213 52.333 52.037 0.138 0.000 0.770 233 A CB 0.145 19.208 19.000 0.105 0.000 1.008 233 A HN 0.470 nan 8.150 nan 0.000 0.497 234 V N 4.572 124.718 119.914 0.387 0.000 2.555 234 V HA 0.434 4.553 4.120 -0.001 0.000 0.302 234 V C -1.882 174.382 176.094 0.284 0.000 1.038 234 V CA -1.269 61.258 62.300 0.379 0.000 0.887 234 V CB 1.601 33.568 31.823 0.240 0.000 0.991 234 V HN 0.956 nan 8.190 nan 0.000 0.434 235 P HA 0.245 nan 4.420 nan 0.000 0.272 235 P C -0.389 176.783 177.300 -0.213 0.000 1.223 235 P CA 0.047 62.883 63.100 -0.441 0.000 0.784 235 P CB 0.843 32.217 31.700 -0.542 0.000 0.923 236 T N -2.658 111.729 114.554 -0.279 0.000 2.950 236 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 236 T C 1.290 175.886 174.700 -0.175 0.000 1.035 236 T CA -0.243 61.764 62.100 -0.155 0.000 1.028 236 T CB 1.357 70.153 68.868 -0.120 0.000 1.109 236 T HN 0.339 nan 8.240 nan 0.000 0.514 237 A N 0.915 123.671 122.820 -0.108 0.000 1.883 237 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 237 A C -0.303 177.210 177.584 -0.118 0.000 1.186 237 A CA 1.314 53.293 52.037 -0.096 0.000 0.624 237 A CB -2.045 16.929 19.000 -0.043 0.000 0.822 237 A HN 0.731 nan 8.150 nan 0.000 0.444 238 P HA -0.128 nan 4.420 nan 0.000 0.218 238 P C 1.614 178.822 177.300 -0.153 0.000 1.148 238 P CA 0.830 63.866 63.100 -0.107 0.000 0.822 238 P CB -0.032 31.618 31.700 -0.083 0.000 0.784 239 L N -0.866 120.226 121.223 -0.217 0.000 2.005 239 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 239 L C 2.110 178.781 176.870 -0.332 0.000 1.072 239 L CA 1.710 56.364 54.840 -0.310 0.000 0.744 239 L CB -1.495 40.259 42.059 -0.508 0.000 0.895 239 L HN -0.138 nan 8.230 nan 0.000 0.433 240 L N -0.853 120.160 121.223 -0.351 0.000 2.083 240 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 240 L C 2.307 178.924 176.870 -0.421 0.000 1.083 240 L CA 2.370 56.964 54.840 -0.409 0.000 0.752 240 L CB -1.072 40.767 42.059 -0.365 0.000 0.899 240 L HN 0.349 nan 8.230 nan 0.000 0.433 241 T N -0.227 114.181 114.554 -0.243 0.000 2.746 241 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 241 T C 1.902 176.528 174.700 -0.125 0.000 1.039 241 T CA 1.300 63.316 62.100 -0.139 0.000 1.142 241 T CB -0.479 68.339 68.868 -0.084 0.000 0.866 241 T HN 0.528 nan 8.240 nan 0.000 0.444 242 A N 1.117 123.854 122.820 -0.139 0.000 1.933 242 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 242 A C 2.287 179.814 177.584 -0.096 0.000 1.175 242 A CA 1.102 53.077 52.037 -0.104 0.000 0.628 242 A CB -0.773 18.166 19.000 -0.103 0.000 0.814 242 A HN 0.472 nan 8.150 nan 0.000 0.444 243 L N -1.440 119.696 121.223 -0.145 0.000 2.056 243 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 243 L C 2.653 179.525 176.870 0.003 0.000 1.078 243 L CA 1.190 55.965 54.840 -0.109 0.000 0.749 243 L CB -0.718 41.241 42.059 -0.167 0.000 0.901 243 L HN 0.416 nan 8.230 nan 0.000 0.433 244 H N 0.215 119.265 119.070 -0.032 0.000 2.353 244 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 244 H C 2.446 177.718 175.328 -0.094 0.000 1.090 244 H CA 1.282 57.322 56.048 -0.012 0.000 1.327 244 H CB -0.142 29.516 29.762 -0.174 0.000 1.383 244 H HN 0.232 nan 8.280 nan 0.000 0.508 245 R N 0.375 120.871 120.500 -0.007 0.000 2.096 245 R HA -0.027 4.313 4.340 -0.001 0.000 0.235 245 R C 2.171 178.467 176.300 -0.005 0.000 1.127 245 R CA 0.990 57.060 56.100 -0.050 0.000 0.968 245 R CB 0.055 30.317 30.300 -0.062 0.000 0.861 245 R HN 0.290 nan 8.270 nan 0.000 0.440 246 R N 0.002 120.504 120.500 0.002 0.000 2.276 246 R HA 0.103 4.443 4.340 -0.001 0.000 0.196 246 R C 0.686 177.000 176.300 0.024 0.000 0.961 246 R CA -0.055 56.047 56.100 0.002 0.000 1.024 246 R CB 0.280 30.565 30.300 -0.026 0.000 0.940 246 R HN -0.061 nan 8.270 nan 0.000 0.480 247 S N 0.917 116.658 115.700 0.067 0.000 2.596 247 S HA 0.248 4.717 4.470 -0.001 0.000 0.298 247 S C -0.292 174.373 174.600 0.107 0.000 1.255 247 S CA -0.281 57.980 58.200 0.103 0.000 1.083 247 S CB 0.333 63.660 63.200 0.212 0.000 0.837 247 S HN 0.348 nan 8.310 nan 0.000 0.499 248 A N 4.052 126.934 122.820 0.104 0.000 2.556 248 A HA 0.681 5.001 4.320 -0.001 0.000 0.294 248 A C -0.064 177.590 177.584 0.116 0.000 1.091 248 A CA -0.673 51.425 52.037 0.102 0.000 0.704 248 A CB 1.417 20.469 19.000 0.086 0.000 1.300 248 A HN 0.876 nan 8.150 nan 0.000 0.406 249 S N 0.613 116.363 115.700 0.083 0.000 2.596 249 S HA 0.439 4.908 4.470 -0.001 0.000 0.298 249 S C -0.009 174.633 174.600 0.070 0.000 1.255 249 S CA 0.835 59.073 58.200 0.064 0.000 1.083 249 S CB -0.524 62.697 63.200 0.036 0.000 0.837 249 S HN 0.853 nan 8.310 nan 0.000 0.499 250 T N 4.078 118.671 114.554 0.065 0.000 2.993 250 T HA 0.275 4.624 4.350 -0.001 0.000 0.312 250 T C -0.721 173.968 174.700 -0.018 0.000 1.115 250 T CA -0.686 61.436 62.100 0.037 0.000 1.027 250 T CB 1.631 70.544 68.868 0.076 0.000 1.116 250 T HN 0.545 nan 8.240 nan 0.000 0.464 251 S N 2.218 117.893 115.700 -0.042 0.000 2.455 251 S HA 0.470 4.939 4.470 -0.001 0.000 0.278 251 S C -0.272 174.274 174.600 -0.091 0.000 1.216 251 S CA -0.429 57.738 58.200 -0.056 0.000 1.055 251 S CB -0.328 62.844 63.200 -0.046 0.000 0.939 251 S HN 0.489 nan 8.310 nan 0.000 0.494 252 V N 5.818 125.680 119.914 -0.087 0.000 2.540 252 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 252 V C 0.122 176.177 176.094 -0.064 0.000 1.035 252 V CA -0.859 61.377 62.300 -0.107 0.000 0.873 252 V CB 1.743 33.507 31.823 -0.099 0.000 0.992 252 V HN 0.894 nan 8.190 nan 0.000 0.428 253 E N 4.187 124.355 120.200 -0.054 0.000 1.963 253 E HA 0.348 4.697 4.350 -0.001 0.000 0.274 253 E C -1.125 175.488 176.600 0.021 0.000 1.061 253 E CA -0.622 55.775 56.400 -0.005 0.000 0.847 253 E CB 0.968 30.666 29.700 -0.003 0.000 1.083 253 E HN 0.540 nan 8.360 nan 0.000 0.402 254 L N 4.116 125.368 121.223 0.049 0.000 2.289 254 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 254 L C -1.059 175.876 176.870 0.107 0.000 1.049 254 L CA -0.236 54.654 54.840 0.083 0.000 0.804 254 L CB 1.476 43.590 42.059 0.092 0.000 1.195 254 L HN 0.501 nan 8.230 nan 0.000 0.428 255 A N 5.924 128.780 122.820 0.060 0.000 2.340 255 A HA 0.685 5.004 4.320 -0.001 0.000 0.297 255 A C -1.584 176.094 177.584 0.157 0.000 1.195 255 A CA -0.423 51.576 52.037 -0.063 0.000 0.769 255 A CB 0.758 19.688 19.000 -0.117 0.000 1.163 255 A HN 0.685 nan 8.150 nan 0.000 0.472 256 L N 4.518 125.788 121.223 0.078 0.000 2.381 256 L HA 0.679 5.018 4.340 -0.001 0.000 0.274 256 L C -2.775 174.025 176.870 -0.118 0.000 0.988 256 L CA -1.809 53.058 54.840 0.046 0.000 0.824 256 L CB 2.285 44.328 42.059 -0.027 0.000 1.263 256 L HN 0.337 nan 8.230 nan 0.000 0.410 257 P HA 0.212 nan 4.420 nan 0.000 0.271 257 P C -1.041 176.198 177.300 -0.103 0.000 1.218 257 P CA -0.154 62.695 63.100 -0.420 0.000 0.780 257 P CB 0.459 31.808 31.700 -0.586 0.000 0.901 258 R N 2.646 123.064 120.500 -0.137 0.000 2.390 258 R HA 0.537 4.876 4.340 -0.001 0.000 0.291 258 R C -0.156 176.165 176.300 0.034 0.000 1.070 258 R CA 0.054 56.106 56.100 -0.080 0.000 1.014 258 R CB 0.089 30.331 30.300 -0.097 0.000 1.007 258 R HN 0.563 nan 8.270 nan 0.000 0.466 259 F N -1.168 118.708 119.950 -0.124 0.000 2.713 259 F HA 0.518 5.045 4.527 -0.001 0.000 0.311 259 F C -1.421 174.341 175.800 -0.063 0.000 1.141 259 F CA -1.186 56.743 58.000 -0.117 0.000 0.939 259 F CB 1.746 40.655 39.000 -0.152 0.000 1.325 259 F HN 0.431 nan 8.300 nan 0.000 0.453 260 E N 1.992 122.245 120.200 0.089 0.000 2.304 260 E HA 0.639 4.988 4.350 -0.001 0.000 0.277 260 E C -2.556 174.133 176.600 0.147 0.000 0.898 260 E CA -0.866 55.542 56.400 0.013 0.000 0.764 260 E CB 2.586 32.262 29.700 -0.039 0.000 1.216 260 E HN 0.872 nan 8.360 nan 0.000 0.419 261 L N 2.901 124.224 121.223 0.166 0.000 2.431 261 L HA 0.653 4.993 4.340 -0.001 0.000 0.266 261 L C -1.572 175.369 176.870 0.118 0.000 0.978 261 L CA 0.003 54.935 54.840 0.153 0.000 0.822 261 L CB 2.510 44.695 42.059 0.210 0.000 1.310 261 L HN 0.575 nan 8.230 nan 0.000 0.409 262 T N 3.864 118.468 114.554 0.083 0.000 2.861 262 T HA 0.652 5.001 4.350 -0.001 0.000 0.287 262 T C -1.173 173.557 174.700 0.050 0.000 1.003 262 T CA -0.524 61.618 62.100 0.070 0.000 0.977 262 T CB 1.670 70.563 68.868 0.041 0.000 0.996 262 T HN 0.603 nan 8.240 nan 0.000 0.448 263 Q N 2.725 122.560 119.800 0.058 0.000 2.289 263 Q HA 0.420 4.760 4.340 -0.001 0.000 0.270 263 Q C -2.823 173.105 176.000 -0.120 0.000 1.038 263 Q CA -1.989 53.782 55.803 -0.052 0.000 0.812 263 Q CB 3.427 32.132 28.738 -0.056 0.000 1.300 263 Q HN 0.349 nan 8.270 nan 0.000 0.427 264 P HA 0.421 nan 4.420 nan 0.000 0.293 264 P C -1.375 175.743 177.300 -0.303 0.000 1.291 264 P CA -0.486 62.539 63.100 -0.124 0.000 0.867 264 P CB 1.590 33.249 31.700 -0.069 0.000 1.074 265 H N -0.377 118.741 119.070 0.080 0.000 2.895 265 H HA 0.448 5.004 4.556 -0.001 0.000 0.373 265 H C -0.278 175.078 175.328 0.046 0.000 1.174 265 H CA -0.557 55.529 56.048 0.063 0.000 1.144 265 H CB 1.761 31.584 29.762 0.101 0.000 1.793 265 H HN 0.196 nan 8.280 nan 0.000 0.551 266 Q N 2.172 122.050 119.800 0.131 0.000 2.347 266 Q HA 0.239 4.579 4.340 -0.001 0.000 0.265 266 Q C 0.037 176.036 176.000 -0.001 0.000 1.024 266 Q CA -0.133 55.695 55.803 0.042 0.000 0.731 266 Q CB 1.966 30.702 28.738 -0.003 0.000 1.245 266 Q HN 0.705 nan 8.270 nan 0.000 0.472 267 L N 0.919 122.128 121.223 -0.024 0.000 2.567 267 L HA 0.034 4.373 4.340 -0.001 0.000 0.225 267 L C 1.877 178.638 176.870 -0.182 0.000 1.119 267 L CA 0.088 54.871 54.840 -0.094 0.000 0.871 267 L CB 0.149 42.163 42.059 -0.075 0.000 1.036 267 L HN 0.322 nan 8.230 nan 0.000 0.459 268 V N 0.377 120.111 119.914 -0.301 0.000 2.282 268 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 268 V C 2.433 178.294 176.094 -0.389 0.000 1.057 268 V CA 1.951 63.872 62.300 -0.631 0.000 1.032 268 V CB -0.299 31.077 31.823 -0.744 0.000 0.645 268 V HN 0.429 nan 8.190 nan 0.000 0.447 269 E N -0.291 119.774 120.200 -0.225 0.000 2.058 269 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 269 E C 2.143 178.686 176.600 -0.095 0.000 0.997 269 E CA 1.527 57.849 56.400 -0.130 0.000 0.801 269 E CB -0.816 28.827 29.700 -0.094 0.000 0.746 269 E HN 0.412 nan 8.360 nan 0.000 0.450 270 V N 0.234 120.080 119.914 -0.113 0.000 2.453 270 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 270 V C 1.885 177.924 176.094 -0.092 0.000 1.048 270 V CA 1.237 63.466 62.300 -0.117 0.000 1.049 270 V CB -0.202 31.512 31.823 -0.180 0.000 0.672 270 V HN 0.243 nan 8.190 nan 0.000 0.457 271 L N 0.094 121.283 121.223 -0.057 0.000 2.141 271 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 271 L C 2.745 179.706 176.870 0.152 0.000 1.094 271 L CA 1.494 56.374 54.840 0.067 0.000 0.763 271 L CB -0.769 41.422 42.059 0.220 0.000 0.908 271 L HN 0.431 nan 8.230 nan 0.000 0.437 272 A N -0.029 122.877 122.820 0.143 0.000 1.898 272 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 272 A C 2.137 179.774 177.584 0.088 0.000 1.181 272 A CA 1.388 53.525 52.037 0.168 0.000 0.620 272 A CB -0.357 18.719 19.000 0.126 0.000 0.819 272 A HN 0.438 nan 8.150 nan 0.000 0.442 273 E N -0.173 120.051 120.200 0.039 0.000 2.204 273 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 273 E C 1.965 178.602 176.600 0.060 0.000 0.989 273 E CA 0.782 57.202 56.400 0.034 0.000 0.824 273 E CB -0.224 29.479 29.700 0.004 0.000 0.756 273 E HN 0.614 nan 8.360 nan 0.000 0.477 274 A N 0.083 122.926 122.820 0.037 0.000 2.206 274 A HA 0.216 4.536 4.320 -0.001 0.000 0.211 274 A C 1.783 179.450 177.584 0.138 0.000 1.158 274 A CA 1.062 53.128 52.037 0.048 0.000 0.761 274 A CB 0.009 18.891 19.000 -0.196 0.000 0.801 274 A HN 0.369 nan 8.150 nan 0.000 0.473 275 G N -2.347 106.519 108.800 0.111 0.000 2.380 275 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.197 275 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.197 275 G C 0.091 175.040 174.900 0.082 0.000 1.001 275 G CA -0.049 45.112 45.100 0.102 0.000 0.668 275 G HN 0.638 nan 8.290 nan 0.000 0.483 276 V N 1.956 121.930 119.914 0.100 0.000 2.372 276 V HA 0.545 4.664 4.120 -0.001 0.000 0.261 276 V C 1.155 177.302 176.094 0.090 0.000 1.055 276 V CA 0.524 62.851 62.300 0.045 0.000 0.930 276 V CB 0.859 32.706 31.823 0.039 0.000 1.031 276 V HN 0.462 nan 8.190 nan 0.000 0.479 277 R N 1.695 122.200 120.500 0.008 0.000 2.437 277 R HA 0.077 4.416 4.340 -0.001 0.000 0.184 277 R C 2.016 178.308 176.300 -0.014 0.000 0.850 277 R CA 0.494 56.646 56.100 0.087 0.000 1.073 277 R CB -0.240 30.111 30.300 0.084 0.000 1.336 277 R HN 0.599 nan 8.270 nan 0.000 0.640 278 T N 2.594 117.101 114.554 -0.078 0.000 2.803 278 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 278 T C 1.675 176.285 174.700 -0.150 0.000 1.052 278 T CA 1.164 63.211 62.100 -0.090 0.000 1.136 278 T CB -0.158 68.662 68.868 -0.079 0.000 0.864 278 T HN 0.017 nan 8.240 nan 0.000 0.467 279 L N 0.648 121.684 121.223 -0.312 0.000 2.187 279 L HA -0.014 4.326 4.340 -0.001 0.000 0.213 279 L C 1.019 177.711 176.870 -0.297 0.000 1.100 279 L CA 1.671 56.268 54.840 -0.405 0.000 0.765 279 L CB -0.672 40.972 42.059 -0.692 0.000 0.904 279 L HN 0.182 nan 8.230 nan 0.000 0.437 280 F N -0.759 119.245 119.950 0.089 0.000 2.645 280 F HA 0.292 4.818 4.527 -0.002 0.000 0.300 280 F C 1.036 176.912 175.800 0.127 0.000 1.115 280 F CA -0.046 58.043 58.000 0.149 0.000 1.355 280 F CB -1.218 37.836 39.000 0.090 0.000 1.026 280 F HN 0.127 nan 8.300 nan 0.000 0.536 281 T N -4.161 110.429 114.554 0.061 0.000 2.887 281 T HA 0.690 5.039 4.350 -0.001 0.000 0.292 281 T C 1.065 175.385 174.700 -0.634 0.000 1.087 281 T CA -0.340 61.606 62.100 -0.256 0.000 1.009 281 T CB 1.785 70.572 68.868 -0.134 0.000 1.203 281 T HN -0.096 nan 8.240 nan 0.000 0.518 282 A N 0.711 123.035 122.820 -0.826 0.000 2.178 282 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 282 A C 2.144 179.559 177.584 -0.281 0.000 1.157 282 A CA 1.346 52.975 52.037 -0.680 0.000 0.689 282 A CB -1.160 17.574 19.000 -0.443 0.000 0.787 282 A HN 0.783 nan 8.150 nan 0.000 0.465 283 S N -0.164 115.409 115.700 -0.213 0.000 2.603 283 S HA 0.370 4.840 4.470 -0.001 0.000 0.220 283 S C 1.066 175.611 174.600 -0.090 0.000 0.967 283 S CA 0.234 58.363 58.200 -0.118 0.000 0.920 283 S CB -0.381 62.763 63.200 -0.093 0.000 0.773 283 S HN 0.755 nan 8.310 nan 0.000 0.529 284 A N 2.121 124.885 122.820 -0.093 0.000 2.531 284 A HA 0.169 4.489 4.320 -0.001 0.000 0.236 284 A C 0.174 177.732 177.584 -0.043 0.000 1.062 284 A CA 0.033 52.035 52.037 -0.057 0.000 0.760 284 A CB 0.106 19.101 19.000 -0.008 0.000 0.995 284 A HN 0.193 nan 8.150 nan 0.000 0.501 285 D N 2.330 122.699 120.400 -0.051 0.000 2.464 285 D HA 0.403 5.043 4.640 -0.001 0.000 0.243 285 D C -0.495 175.770 176.300 -0.058 0.000 1.104 285 D CA -0.105 53.867 54.000 -0.047 0.000 0.883 285 D CB 0.403 41.177 40.800 -0.043 0.000 1.050 285 D HN 0.400 nan 8.370 nan 0.000 0.524 286 L N 3.055 124.239 121.223 -0.066 0.000 3.154 286 L HA 0.094 4.433 4.340 -0.001 0.000 0.266 286 L C 1.729 178.525 176.870 -0.123 0.000 1.300 286 L CA -0.177 54.599 54.840 -0.108 0.000 1.028 286 L CB 0.371 42.357 42.059 -0.123 0.000 1.412 286 L HN 0.263 nan 8.230 nan 0.000 0.564 287 S N -1.697 113.954 115.700 -0.083 0.000 2.547 287 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 287 S C 1.762 176.315 174.600 -0.077 0.000 0.980 287 S CA 0.764 58.922 58.200 -0.070 0.000 0.941 287 S CB -0.131 63.043 63.200 -0.043 0.000 0.763 287 S HN 0.504 nan 8.310 nan 0.000 0.532 288 G N 0.926 109.667 108.800 -0.097 0.000 2.777 288 G HA2 0.260 4.219 3.960 -0.001 0.000 0.211 288 G HA3 0.260 4.219 3.960 -0.001 0.000 0.211 288 G C 1.166 175.969 174.900 -0.160 0.000 1.149 288 G CA 0.196 45.254 45.100 -0.069 0.000 0.785 288 G HN 0.581 nan 8.290 nan 0.000 0.536 289 I N -0.805 119.554 120.570 -0.353 0.000 2.729 289 I HA 0.190 4.359 4.170 -0.001 0.000 0.256 289 I C 1.007 176.970 176.117 -0.256 0.000 1.115 289 I CA 0.458 61.378 61.300 -0.633 0.000 1.446 289 I CB 0.471 37.973 38.000 -0.830 0.000 1.176 289 I HN 0.160 nan 8.210 nan 0.000 0.446 290 S N -0.876 114.724 115.700 -0.166 0.000 2.565 290 S HA 0.186 4.655 4.470 -0.001 0.000 0.269 290 S C 0.585 175.152 174.600 -0.055 0.000 1.153 290 S CA -0.099 58.053 58.200 -0.079 0.000 0.835 290 S CB 1.305 64.466 63.200 -0.065 0.000 1.122 290 S HN 0.306 nan 8.310 nan 0.000 0.462 291 T N 0.012 114.548 114.554 -0.029 0.000 3.072 291 T HA 0.138 4.487 4.350 -0.001 0.000 0.266 291 T C 0.626 175.316 174.700 -0.017 0.000 1.127 291 T CA 0.560 62.648 62.100 -0.020 0.000 1.107 291 T CB -0.330 68.532 68.868 -0.009 0.000 0.910 291 T HN 0.368 nan 8.240 nan 0.000 0.513 292 V N 3.969 123.872 119.914 -0.017 0.000 2.385 292 V HA 0.305 4.424 4.120 -0.001 0.000 0.269 292 V C -2.306 173.778 176.094 -0.016 0.000 1.043 292 V CA -2.154 60.141 62.300 -0.010 0.000 0.906 292 V CB 0.859 32.681 31.823 -0.003 0.000 0.995 292 V HN 0.231 nan 8.190 nan 0.000 0.467 293 P HA 0.254 nan 4.420 nan 0.000 0.266 293 P C -0.707 176.611 177.300 0.031 0.000 1.215 293 P CA 0.312 63.416 63.100 0.006 0.000 0.763 293 P CB 0.393 32.102 31.700 0.015 0.000 0.806 294 L N 4.460 125.696 121.223 0.023 0.000 2.323 294 L HA 0.694 5.033 4.340 -0.001 0.000 0.265 294 L C -0.413 176.528 176.870 0.119 0.000 1.012 294 L CA -1.101 53.755 54.840 0.028 0.000 0.820 294 L CB 1.594 43.621 42.059 -0.054 0.000 1.334 294 L HN 0.416 nan 8.230 nan 0.000 0.427 295 Y N -1.047 119.229 120.300 -0.039 0.000 2.625 295 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 295 Y C -1.296 174.615 175.900 0.019 0.000 1.123 295 Y CA -1.372 56.715 58.100 -0.022 0.000 1.046 295 Y CB 1.062 39.515 38.460 -0.011 0.000 1.299 295 Y HN 0.115 nan 8.280 nan 0.000 0.464 296 V N 2.677 122.681 119.914 0.150 0.000 2.406 296 V HA 0.109 4.229 4.120 -0.001 0.000 0.272 296 V C 0.064 176.285 176.094 0.212 0.000 1.043 296 V CA 0.210 62.596 62.300 0.144 0.000 0.915 296 V CB 0.950 32.959 31.823 0.310 0.000 0.988 296 V HN 1.025 nan 8.190 nan 0.000 0.466 297 D N 3.235 123.614 120.400 -0.036 0.000 2.149 297 D HA -0.001 4.639 4.640 -0.001 0.000 0.206 297 D C 0.879 177.178 176.300 -0.001 0.000 0.967 297 D CA 1.351 55.337 54.000 -0.022 0.000 0.848 297 D CB 0.437 41.152 40.800 -0.141 0.000 0.998 297 D HN 0.734 nan 8.370 nan 0.000 0.474 298 T N -2.843 111.702 114.554 -0.014 0.000 2.868 298 T HA 0.619 4.969 4.350 -0.001 0.000 0.306 298 T C -1.089 173.614 174.700 0.005 0.000 1.224 298 T CA -0.956 61.116 62.100 -0.048 0.000 1.012 298 T CB 1.964 70.809 68.868 -0.038 0.000 1.221 298 T HN -0.211 nan 8.240 nan 0.000 0.499 299 V N 2.345 122.252 119.914 -0.011 0.000 2.380 299 V HA 0.442 4.561 4.120 -0.001 0.000 0.286 299 V C -0.335 175.808 176.094 0.081 0.000 1.015 299 V CA -0.751 61.589 62.300 0.066 0.000 0.834 299 V CB 0.979 32.855 31.823 0.088 0.000 1.009 299 V HN 0.858 nan 8.190 nan 0.000 0.428 300 I N 4.162 124.799 120.570 0.112 0.000 2.396 300 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 300 I C -0.292 175.963 176.117 0.231 0.000 0.999 300 I CA -0.251 61.131 61.300 0.137 0.000 1.310 300 I CB 1.083 39.138 38.000 0.090 0.000 1.404 300 I HN 0.699 nan 8.210 nan 0.000 0.496 301 H N 4.942 124.102 119.070 0.151 0.000 3.042 301 H HA 0.345 4.901 4.556 -0.001 0.000 0.345 301 H C -1.368 174.126 175.328 0.276 0.000 1.052 301 H CA -0.455 55.716 56.048 0.205 0.000 1.311 301 H CB 1.394 31.277 29.762 0.202 0.000 1.810 301 H HN 0.566 nan 8.280 nan 0.000 0.505 302 Q N 3.935 123.627 119.800 -0.179 0.000 2.356 302 Q HA 0.796 5.136 4.340 -0.001 0.000 0.270 302 Q C -1.731 174.161 176.000 -0.179 0.000 1.058 302 Q CA -1.042 54.718 55.803 -0.072 0.000 0.802 302 Q CB 1.915 30.643 28.738 -0.016 0.000 1.303 302 Q HN 0.750 nan 8.270 nan 0.000 0.444 303 A N 3.650 126.496 122.820 0.044 0.000 2.475 303 A HA 0.824 5.143 4.320 -0.001 0.000 0.301 303 A C -1.528 176.131 177.584 0.125 0.000 1.059 303 A CA -0.682 51.415 52.037 0.101 0.000 0.710 303 A CB 1.924 21.084 19.000 0.267 0.000 1.288 303 A HN 0.766 nan 8.150 nan 0.000 0.408 304 R N 1.084 121.645 120.500 0.102 0.000 2.604 304 R HA 0.687 5.027 4.340 -0.001 0.000 0.281 304 R C -2.502 173.838 176.300 0.066 0.000 1.020 304 R CA -0.591 55.560 56.100 0.085 0.000 0.899 304 R CB 1.619 31.956 30.300 0.061 0.000 1.205 304 R HN 0.758 nan 8.270 nan 0.000 0.450 305 L N 3.311 124.569 121.223 0.059 0.000 2.464 305 L HA 0.570 4.910 4.340 -0.001 0.000 0.266 305 L C -1.483 175.319 176.870 -0.113 0.000 0.965 305 L CA -0.384 54.455 54.840 -0.003 0.000 0.833 305 L CB 1.882 43.982 42.059 0.069 0.000 1.296 305 L HN 0.714 nan 8.230 nan 0.000 0.405 306 R N 4.053 124.434 120.500 -0.199 0.000 2.534 306 R HA 0.826 5.166 4.340 -0.001 0.000 0.301 306 R C -1.952 174.103 176.300 -0.409 0.000 0.961 306 R CA -0.598 55.320 56.100 -0.304 0.000 0.871 306 R CB 1.871 32.068 30.300 -0.171 0.000 1.170 306 R HN 0.536 nan 8.270 nan 0.000 0.446 307 V N 5.154 124.686 119.914 -0.636 0.000 2.407 307 V HA 0.301 4.421 4.120 -0.001 0.000 0.291 307 V C -0.778 175.164 176.094 -0.252 0.000 1.018 307 V CA -0.547 61.491 62.300 -0.437 0.000 0.842 307 V CB 1.514 32.977 31.823 -0.600 0.000 0.996 307 V HN 0.982 nan 8.190 nan 0.000 0.426 308 D N 2.288 122.645 120.400 -0.071 0.000 2.837 308 D HA 0.358 4.997 4.640 -0.001 0.000 0.294 308 D C 0.622 177.012 176.300 0.150 0.000 1.158 308 D CA -0.682 53.303 54.000 -0.025 0.000 1.073 308 D CB 0.879 41.651 40.800 -0.047 0.000 1.419 308 D HN 0.160 nan 8.370 nan 0.000 0.584 309 E N -0.758 119.518 120.200 0.127 0.000 2.209 309 E HA -0.081 4.268 4.350 -0.001 0.000 0.196 309 E C 1.719 178.615 176.600 0.494 0.000 0.993 309 E CA 1.317 57.906 56.400 0.315 0.000 0.819 309 E CB -0.065 29.763 29.700 0.214 0.000 0.745 309 E HN 0.309 nan 8.360 nan 0.000 0.477 310 R N -0.955 119.690 120.500 0.242 0.000 2.223 310 R HA 0.278 4.618 4.340 -0.001 0.000 0.198 310 R C 0.881 177.029 176.300 -0.253 0.000 0.984 310 R CA 0.659 56.828 56.100 0.116 0.000 1.018 310 R CB 0.728 31.041 30.300 0.021 0.000 0.945 310 R HN 0.179 nan 8.270 nan 0.000 0.479 311 G N -0.405 108.031 108.800 -0.606 0.000 2.404 311 G HA2 0.419 4.378 3.960 -0.001 0.000 0.253 311 G HA3 0.419 4.378 3.960 -0.001 0.000 0.253 311 G C -1.893 172.414 174.900 -0.988 0.000 1.253 311 G CA -0.271 43.866 45.100 -1.604 0.000 0.917 311 G HN 0.151 nan 8.290 nan 0.000 0.480 312 A N -0.100 122.167 122.820 -0.921 0.000 2.357 312 A HA 0.801 5.120 4.320 -0.001 0.000 0.295 312 A C -0.647 176.708 177.584 -0.382 0.000 1.121 312 A CA -0.082 51.668 52.037 -0.478 0.000 0.742 312 A CB 1.501 20.303 19.000 -0.328 0.000 1.181 312 A HN 0.795 nan 8.150 nan 0.000 0.454 313 E N 2.404 122.435 120.200 -0.282 0.000 2.176 313 E HA 0.627 4.976 4.350 -0.001 0.000 0.267 313 E C -0.029 176.465 176.600 -0.177 0.000 0.893 313 E CA -0.472 55.779 56.400 -0.248 0.000 0.761 313 E CB 1.674 31.291 29.700 -0.138 0.000 1.133 313 E HN 0.842 nan 8.360 nan 0.000 0.409 314 G N 1.858 110.531 108.800 -0.212 0.000 2.642 314 G HA2 0.784 4.743 3.960 -0.001 0.000 0.293 314 G HA3 0.784 4.743 3.960 -0.001 0.000 0.293 314 G C -1.553 173.318 174.900 -0.049 0.000 1.341 314 G CA -0.399 44.642 45.100 -0.097 0.000 0.916 314 G HN 0.616 nan 8.290 nan 0.000 0.474 315 A N -0.895 121.955 122.820 0.051 0.000 2.549 315 A HA 1.038 5.357 4.320 -0.001 0.000 0.297 315 A C -0.461 177.179 177.584 0.093 0.000 1.061 315 A CA 0.001 52.109 52.037 0.119 0.000 0.690 315 A CB 1.706 20.819 19.000 0.189 0.000 1.287 315 A HN 2.395 nan 8.150 nan 0.000 0.402 316 A N -0.067 122.816 122.820 0.106 0.000 2.606 316 A HA 1.037 5.357 4.320 -0.001 0.000 0.293 316 A C -0.623 177.007 177.584 0.078 0.000 1.082 316 A CA 0.006 52.077 52.037 0.056 0.000 0.685 316 A CB 1.230 20.305 19.000 0.124 0.000 1.284 316 A HN 2.692 nan 8.150 nan 0.000 0.408 317 A N 0.184 122.991 122.820 -0.022 0.000 2.574 317 A HA 0.876 5.196 4.320 -0.001 0.000 0.297 317 A C -0.665 176.980 177.584 0.103 0.000 1.062 317 A CA -0.304 51.784 52.037 0.084 0.000 0.686 317 A CB 1.463 20.513 19.000 0.084 0.000 1.285 317 A HN 1.223 nan 8.150 nan 0.000 0.403 318 T N 0.931 115.627 114.554 0.235 0.000 2.886 318 T HA 0.757 5.107 4.350 -0.001 0.000 0.292 318 T C -0.505 174.329 174.700 0.223 0.000 1.012 318 T CA 0.127 62.413 62.100 0.309 0.000 0.982 318 T CB 1.743 70.837 68.868 0.376 0.000 1.018 318 T HN 1.710 nan 8.240 nan 0.000 0.451 319 A N 1.903 124.841 122.820 0.196 0.000 2.353 319 A HA 0.823 5.143 4.320 -0.001 0.000 0.299 319 A C -0.343 177.332 177.584 0.151 0.000 1.089 319 A CA -0.856 51.281 52.037 0.167 0.000 0.736 319 A CB 0.916 19.987 19.000 0.119 0.000 1.195 319 A HN 1.061 nan 8.150 nan 0.000 0.447 320 A N 4.334 127.250 122.820 0.159 0.000 2.253 320 A HA 0.647 4.966 4.320 -0.001 0.000 0.316 320 A C -0.040 177.605 177.584 0.100 0.000 1.327 320 A CA -0.431 51.690 52.037 0.140 0.000 0.917 320 A CB -0.002 19.092 19.000 0.156 0.000 1.162 320 A HN 0.736 nan 8.150 nan 0.000 0.535 321 M N 3.345 122.977 119.600 0.052 0.000 2.108 321 M HA 0.408 4.888 4.480 -0.001 0.000 0.354 321 M C -0.466 175.781 176.300 -0.089 0.000 1.229 321 M CA 0.348 55.636 55.300 -0.020 0.000 1.081 321 M CB 0.243 32.820 32.600 -0.038 0.000 1.606 321 M HN 0.626 nan 8.290 nan 0.000 0.467 322 M N 3.992 123.500 119.600 -0.154 0.000 2.436 322 M HA 0.644 5.123 4.480 -0.001 0.000 0.331 322 M C -0.674 175.421 176.300 -0.342 0.000 1.135 322 M CA -0.452 54.709 55.300 -0.231 0.000 0.987 322 M CB 2.342 34.855 32.600 -0.144 0.000 1.687 322 M HN 0.578 nan 8.290 nan 0.000 0.445 323 L N 2.026 122.964 121.223 -0.474 0.000 2.286 323 L HA 0.659 4.998 4.340 -0.001 0.000 0.265 323 L C -0.573 176.123 176.870 -0.289 0.000 1.012 323 L CA -0.975 53.607 54.840 -0.431 0.000 0.818 323 L CB 1.748 43.484 42.059 -0.539 0.000 1.337 323 L HN 0.618 nan 8.230 nan 0.000 0.438 324 L N 0.000 121.156 121.223 -0.111 0.000 2.949 324 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 324 L CA 0.000 54.853 54.840 0.022 0.000 0.813 324 L CB 0.000 42.062 42.059 0.006 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502