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 3gnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.678 174.700 -0.036 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 I N 3.036 123.569 120.570 -0.061 0.000 2.428 2 I HA 0.397 4.555 4.170 -0.020 0.000 0.289 2 I C 0.665 176.713 176.117 -0.115 0.000 1.019 2 I CA -0.241 61.006 61.300 -0.089 0.000 1.351 2 I CB 0.769 38.703 38.000 -0.109 0.000 1.412 2 I HN 0.398 nan 8.210 nan 0.000 0.513 3 R N 5.239 125.673 120.500 -0.110 0.000 2.215 3 R HA 0.593 4.921 4.340 -0.020 0.000 0.336 3 R C -1.207 174.985 176.300 -0.180 0.000 0.996 3 R CA -0.617 55.412 56.100 -0.118 0.000 0.847 3 R CB 1.164 31.422 30.300 -0.070 0.000 1.127 3 R HN 0.313 nan 8.270 nan 0.000 0.465 4 V N 2.222 122.004 119.914 -0.221 0.000 2.513 4 V HA 0.661 4.768 4.120 -0.020 0.000 0.299 4 V C -0.119 175.795 176.094 -0.299 0.000 1.035 4 V CA -0.795 61.331 62.300 -0.288 0.000 0.889 4 V CB 1.790 33.419 31.823 -0.325 0.000 0.988 4 V HN 0.878 nan 8.190 nan 0.000 0.440 5 A N 5.296 127.860 122.820 -0.426 0.000 2.350 5 A HA 0.887 5.195 4.320 -0.020 0.000 0.324 5 A C -0.812 176.522 177.584 -0.417 0.000 1.118 5 A CA -0.592 51.145 52.037 -0.500 0.000 0.783 5 A CB 0.987 19.333 19.000 -1.090 0.000 1.236 5 A HN 0.765 nan 8.150 nan 0.000 0.457 6 I N 2.368 122.800 120.570 -0.231 0.000 2.359 6 I HA 0.164 4.322 4.170 -0.020 0.000 0.284 6 I C -0.216 175.888 176.117 -0.022 0.000 1.018 6 I CA -0.532 60.702 61.300 -0.109 0.000 1.173 6 I CB 1.287 39.305 38.000 0.029 0.000 1.326 6 I HN 0.661 nan 8.210 nan 0.000 0.462 7 N N 5.332 124.003 118.700 -0.049 0.000 2.401 7 N HA 0.453 5.181 4.740 -0.020 0.000 0.255 7 N C -0.017 175.577 175.510 0.141 0.000 1.110 7 N CA 0.578 53.685 53.050 0.095 0.000 0.949 7 N CB 0.749 39.284 38.487 0.079 0.000 1.110 7 N HN 0.832 nan 8.380 nan 0.000 0.490 8 G N 3.293 112.208 108.800 0.192 0.000 3.391 8 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.683 8 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.683 8 G C -0.970 174.072 174.900 0.237 0.000 1.071 8 G CA -0.647 44.580 45.100 0.211 0.000 0.904 8 G HN 0.665 nan 8.290 nan 0.000 0.452 9 Y N 3.062 123.415 120.300 0.087 0.000 2.631 9 Y HA 0.500 5.039 4.550 -0.018 0.000 0.361 9 Y C 1.338 177.286 175.900 0.080 0.000 0.941 9 Y CA -0.013 58.129 58.100 0.070 0.000 1.327 9 Y CB -0.042 38.456 38.460 0.062 0.000 1.299 9 Y HN 0.843 nan 8.280 nan 0.000 0.578 10 G N 0.726 109.545 108.800 0.032 0.000 2.504 10 G HA2 0.088 4.035 3.960 -0.020 0.000 0.257 10 G HA3 0.088 4.035 3.960 -0.020 0.000 0.257 10 G C 0.760 175.609 174.900 -0.086 0.000 1.451 10 G CA -0.545 44.554 45.100 -0.002 0.000 1.059 10 G HN 0.474 nan 8.290 nan 0.000 0.550 11 R N -1.038 119.455 120.500 -0.013 0.000 2.094 11 R HA -0.118 4.210 4.340 -0.020 0.000 0.239 11 R C 2.571 178.881 176.300 0.018 0.000 1.137 11 R CA 1.579 57.687 56.100 0.013 0.000 0.943 11 R CB -0.602 29.748 30.300 0.083 0.000 0.850 11 R HN 0.490 nan 8.270 nan 0.000 0.433 12 I N 0.200 120.801 120.570 0.051 0.000 2.163 12 I HA -0.240 3.918 4.170 -0.020 0.000 0.243 12 I C 2.645 178.775 176.117 0.022 0.000 1.085 12 I CA 1.643 62.995 61.300 0.085 0.000 1.347 12 I CB -0.862 37.217 38.000 0.132 0.000 1.044 12 I HN 0.351 nan 8.210 nan 0.000 0.408 13 G N 0.746 109.536 108.800 -0.016 0.000 2.459 13 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.217 13 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.217 13 G C 1.789 176.602 174.900 -0.146 0.000 1.183 13 G CA 0.566 45.657 45.100 -0.015 0.000 0.776 13 G HN 0.286 nan 8.290 nan 0.000 0.552 14 R N 0.109 120.325 120.500 -0.473 0.000 2.081 14 R HA -0.046 4.282 4.340 -0.020 0.000 0.235 14 R C 2.376 178.613 176.300 -0.104 0.000 1.131 14 R CA 1.238 57.030 56.100 -0.512 0.000 0.960 14 R CB -0.353 29.634 30.300 -0.522 0.000 0.856 14 R HN 0.272 nan 8.270 nan 0.000 0.436 15 N N -0.090 118.600 118.700 -0.016 0.000 2.216 15 N HA -0.074 4.654 4.740 -0.020 0.000 0.183 15 N C 1.673 177.197 175.510 0.023 0.000 1.017 15 N CA 1.365 54.489 53.050 0.124 0.000 0.861 15 N CB -0.320 38.270 38.487 0.171 0.000 0.986 15 N HN 0.141 nan 8.380 nan 0.000 0.428 16 T N 2.228 116.757 114.554 -0.042 0.000 2.684 16 T HA -0.113 4.225 4.350 -0.020 0.000 0.267 16 T C 2.059 176.746 174.700 -0.021 0.000 1.036 16 T CA 0.738 62.772 62.100 -0.110 0.000 1.148 16 T CB -0.372 68.432 68.868 -0.107 0.000 0.863 16 T HN 0.196 nan 8.240 nan 0.000 0.436 17 L N 0.569 121.843 121.223 0.085 0.000 2.042 17 L HA -0.135 4.193 4.340 -0.020 0.000 0.210 17 L C 2.685 179.727 176.870 0.287 0.000 1.076 17 L CA 1.609 56.581 54.840 0.221 0.000 0.749 17 L CB -0.176 42.064 42.059 0.301 0.000 0.893 17 L HN 0.122 nan 8.230 nan 0.000 0.432 18 R N -0.377 120.241 120.500 0.197 0.000 2.075 18 R HA -0.088 4.240 4.340 -0.020 0.000 0.232 18 R C 2.365 178.940 176.300 0.459 0.000 1.126 18 R CA 1.180 57.477 56.100 0.328 0.000 0.963 18 R CB -0.533 30.004 30.300 0.395 0.000 0.858 18 R HN 0.535 nan 8.270 nan 0.000 0.435 19 A N 1.030 123.920 122.820 0.118 0.000 1.933 19 A HA -0.209 4.099 4.320 -0.020 0.000 0.218 19 A C 1.912 179.519 177.584 0.039 0.000 1.175 19 A CA 1.138 53.033 52.037 -0.236 0.000 0.628 19 A CB -0.645 17.786 19.000 -0.948 0.000 0.814 19 A HN 0.359 nan 8.150 nan 0.000 0.444 20 F N -0.261 119.642 119.950 -0.077 0.000 2.065 20 F HA -0.234 4.280 4.527 -0.021 0.000 0.298 20 F C 2.086 177.860 175.800 -0.044 0.000 1.112 20 F CA 1.759 59.699 58.000 -0.101 0.000 1.212 20 F CB -0.897 37.977 39.000 -0.211 0.000 0.975 20 F HN 0.328 nan 8.300 nan 0.000 0.476 21 Y N 0.437 120.705 120.300 -0.052 0.000 2.314 21 Y HA -0.100 4.437 4.550 -0.021 0.000 0.293 21 Y C 2.463 178.397 175.900 0.057 0.000 1.129 21 Y CA 1.638 59.697 58.100 -0.068 0.000 1.201 21 Y CB -0.540 38.080 38.460 0.267 0.000 0.999 21 Y HN 0.177 nan 8.280 nan 0.000 0.541 22 E N -0.454 119.959 120.200 0.355 0.000 2.274 22 E HA -0.159 4.179 4.350 -0.020 0.000 0.194 22 E C 1.181 177.882 176.600 0.168 0.000 0.996 22 E CA 0.593 57.170 56.400 0.294 0.000 0.840 22 E CB -0.129 29.861 29.700 0.484 0.000 0.772 22 E HN 0.294 nan 8.360 nan 0.000 0.491 23 N N -0.076 118.684 118.700 0.100 0.000 2.383 23 N HA -0.016 4.712 4.740 -0.020 0.000 0.192 23 N C 0.559 176.046 175.510 -0.039 0.000 1.141 23 N CA 0.769 53.841 53.050 0.038 0.000 0.851 23 N CB 0.476 38.991 38.487 0.047 0.000 0.976 23 N HN 0.176 nan 8.380 nan 0.000 0.465 24 G N 1.254 110.012 108.800 -0.070 0.000 2.147 24 G HA2 -0.320 3.628 3.960 -0.020 0.000 0.244 24 G HA3 -0.320 3.628 3.960 -0.020 0.000 0.244 24 G C 0.025 174.807 174.900 -0.198 0.000 1.005 24 G CA 0.209 45.247 45.100 -0.103 0.000 0.713 24 G HN 0.419 nan 8.290 nan 0.000 0.515 25 K N -1.674 118.486 120.400 -0.399 0.000 3.035 25 K HA -0.254 4.054 4.320 -0.020 0.000 0.262 25 K C 1.563 178.090 176.600 -0.122 0.000 1.024 25 K CA 1.516 57.473 56.287 -0.551 0.000 0.748 25 K CB -1.093 31.042 32.500 -0.607 0.000 1.247 25 K HN 0.624 nan 8.250 nan 0.000 0.482 26 K N 0.193 120.533 120.400 -0.100 0.000 2.148 26 K HA -0.066 4.242 4.320 -0.020 0.000 0.204 26 K C 0.477 177.016 176.600 -0.102 0.000 1.050 26 K CA 0.895 57.112 56.287 -0.117 0.000 0.942 26 K CB -0.087 32.299 32.500 -0.189 0.000 0.724 26 K HN 0.409 nan 8.250 nan 0.000 0.446 27 H N 0.812 119.934 119.070 0.086 0.000 2.886 27 H HA -0.027 4.517 4.556 -0.021 0.000 0.329 27 H C -0.100 175.274 175.328 0.076 0.000 1.044 27 H CA 0.041 56.126 56.048 0.061 0.000 1.456 27 H CB 0.493 30.275 29.762 0.034 0.000 1.464 27 H HN -0.046 nan 8.280 nan 0.000 0.573 28 D N 4.037 124.498 120.400 0.101 0.000 2.688 28 D HA 0.117 4.745 4.640 -0.020 0.000 0.228 28 D C -1.048 175.250 176.300 -0.002 0.000 1.116 28 D CA -0.195 53.833 54.000 0.048 0.000 1.023 28 D CB -0.844 39.966 40.800 0.017 0.000 1.100 28 D HN 0.375 nan 8.370 nan 0.000 0.487 29 L N -1.616 119.589 121.223 -0.028 0.000 2.491 29 L HA 0.751 5.079 4.340 -0.020 0.000 0.254 29 L C -0.881 175.875 176.870 -0.190 0.000 1.048 29 L CA -0.815 53.922 54.840 -0.172 0.000 0.855 29 L CB 1.768 43.628 42.059 -0.331 0.000 1.466 29 L HN -0.311 nan 8.230 nan 0.000 0.409 30 E N 1.061 121.136 120.200 -0.207 0.000 2.293 30 E HA 0.538 4.876 4.350 -0.020 0.000 0.270 30 E C -1.335 175.148 176.600 -0.195 0.000 0.879 30 E CA -0.420 55.901 56.400 -0.133 0.000 0.756 30 E CB 2.836 32.542 29.700 0.010 0.000 1.208 30 E HN 0.669 nan 8.360 nan 0.000 0.428 31 I N 3.072 123.558 120.570 -0.140 0.000 2.301 31 I HA 0.042 4.200 4.170 -0.020 0.000 0.292 31 I C 1.465 177.589 176.117 0.013 0.000 1.046 31 I CA -0.203 61.041 61.300 -0.094 0.000 1.282 31 I CB 0.709 38.697 38.000 -0.019 0.000 1.409 31 I HN 0.320 nan 8.210 nan 0.000 0.484 32 V N 3.255 123.158 119.914 -0.018 0.000 3.643 32 V HA 0.657 4.765 4.120 -0.020 0.000 0.280 32 V C 0.536 176.667 176.094 0.063 0.000 1.351 32 V CA 0.362 62.687 62.300 0.042 0.000 1.073 32 V CB 0.135 31.977 31.823 0.031 0.000 0.863 32 V HN 0.726 nan 8.190 nan 0.000 0.436 33 A N 0.019 122.852 122.820 0.022 0.000 2.599 33 A HA 0.822 5.130 4.320 -0.020 0.000 0.294 33 A C -1.453 176.139 177.584 0.012 0.000 1.055 33 A CA -0.506 51.567 52.037 0.059 0.000 0.683 33 A CB 1.238 20.374 19.000 0.226 0.000 1.278 33 A HN 0.356 nan 8.150 nan 0.000 0.412 34 I N 1.212 121.792 120.570 0.016 0.000 2.607 34 I HA 0.343 4.501 4.170 -0.020 0.000 0.290 34 I C -0.757 175.399 176.117 0.065 0.000 1.129 34 I CA -0.621 60.669 61.300 -0.017 0.000 1.042 34 I CB 2.522 40.377 38.000 -0.243 0.000 1.242 34 I HN 0.652 nan 8.210 nan 0.000 0.421 35 N N 4.984 123.783 118.700 0.165 0.000 2.444 35 N HA 0.396 5.124 4.740 -0.020 0.000 0.262 35 N C -1.663 173.925 175.510 0.130 0.000 0.974 35 N CA -0.142 52.995 53.050 0.145 0.000 0.933 35 N CB 1.313 39.938 38.487 0.230 0.000 1.137 35 N HN 0.627 nan 8.380 nan 0.000 0.498 36 D N 3.218 123.675 120.400 0.094 0.000 2.655 36 D HA 0.179 4.807 4.640 -0.020 0.000 0.229 36 D C -0.102 176.256 176.300 0.097 0.000 1.229 36 D CA -0.395 53.681 54.000 0.128 0.000 0.807 36 D CB 1.527 42.423 40.800 0.160 0.000 1.514 36 D HN 0.281 nan 8.370 nan 0.000 0.444 37 L N 1.668 122.959 121.223 0.114 0.000 2.446 37 L HA 0.259 4.587 4.340 -0.020 0.000 0.219 37 L C 1.662 178.579 176.870 0.079 0.000 1.116 37 L CA 0.511 55.402 54.840 0.086 0.000 0.844 37 L CB -0.487 41.627 42.059 0.091 0.000 0.970 37 L HN 0.430 nan 8.230 nan 0.000 0.457 38 G N -0.284 108.575 108.800 0.099 0.000 2.667 38 G HA2 0.270 4.217 3.960 -0.020 0.000 0.250 38 G HA3 0.270 4.217 3.960 -0.020 0.000 0.250 38 G C -0.594 174.351 174.900 0.074 0.000 1.212 38 G CA -0.395 44.760 45.100 0.092 0.000 0.874 38 G HN 0.307 nan 8.290 nan 0.000 0.561 39 D N -0.648 119.792 120.400 0.067 0.000 2.264 39 D HA 0.401 5.029 4.640 -0.020 0.000 0.249 39 D C 1.148 177.485 176.300 0.063 0.000 1.070 39 D CA -0.049 53.982 54.000 0.052 0.000 0.912 39 D CB 1.447 42.272 40.800 0.042 0.000 1.193 39 D HN 0.349 nan 8.370 nan 0.000 0.427 40 A N 2.185 125.032 122.820 0.044 0.000 1.908 40 A HA -0.252 4.056 4.320 -0.020 0.000 0.218 40 A C 2.008 179.636 177.584 0.072 0.000 1.181 40 A CA 1.897 53.959 52.037 0.042 0.000 0.627 40 A CB -0.703 18.307 19.000 0.017 0.000 0.818 40 A HN 0.645 nan 8.150 nan 0.000 0.445 41 K N -0.903 119.539 120.400 0.071 0.000 2.032 41 K HA -0.132 4.176 4.320 -0.020 0.000 0.209 41 K C 2.130 178.806 176.600 0.127 0.000 1.048 41 K CA 2.061 58.399 56.287 0.086 0.000 0.927 41 K CB -0.361 32.174 32.500 0.059 0.000 0.712 41 K HN 0.534 nan 8.250 nan 0.000 0.441 42 T N 1.134 115.759 114.554 0.118 0.000 2.684 42 T HA -0.112 4.226 4.350 -0.020 0.000 0.267 42 T C 1.479 176.302 174.700 0.205 0.000 1.036 42 T CA 1.500 63.693 62.100 0.155 0.000 1.148 42 T CB -0.343 68.597 68.868 0.120 0.000 0.863 42 T HN 0.239 nan 8.240 nan 0.000 0.436 43 N N 1.330 120.145 118.700 0.191 0.000 2.309 43 N HA 0.059 4.787 4.740 -0.020 0.000 0.182 43 N C 2.058 177.727 175.510 0.265 0.000 1.018 43 N CA 1.097 54.304 53.050 0.262 0.000 0.876 43 N CB -0.475 38.194 38.487 0.304 0.000 0.972 43 N HN 0.460 nan 8.380 nan 0.000 0.434 44 A N 0.320 123.256 122.820 0.193 0.000 1.873 44 A HA -0.172 4.136 4.320 -0.020 0.000 0.215 44 A C 2.089 179.780 177.584 0.178 0.000 1.186 44 A CA 1.585 53.716 52.037 0.156 0.000 0.616 44 A CB -0.883 18.192 19.000 0.125 0.000 0.823 44 A HN 0.389 nan 8.150 nan 0.000 0.442 45 H N -0.045 119.108 119.070 0.138 0.000 2.353 45 H HA 0.026 4.569 4.556 -0.021 0.000 0.300 45 H C 1.615 177.069 175.328 0.211 0.000 1.090 45 H CA 1.872 58.036 56.048 0.194 0.000 1.327 45 H CB -0.231 29.636 29.762 0.174 0.000 1.383 45 H HN 0.348 nan 8.280 nan 0.000 0.508 46 L N -0.566 120.735 121.223 0.130 0.000 2.376 46 L HA -0.078 4.250 4.340 -0.020 0.000 0.219 46 L C 2.092 178.967 176.870 0.009 0.000 1.133 46 L CA 1.117 55.990 54.840 0.055 0.000 0.816 46 L CB -0.203 41.917 42.059 0.101 0.000 0.933 46 L HN 0.359 nan 8.230 nan 0.000 0.449 47 T N -1.345 113.222 114.554 0.022 0.000 2.809 47 T HA -0.203 4.135 4.350 -0.020 0.000 0.260 47 T C 1.809 176.432 174.700 -0.128 0.000 1.039 47 T CA 1.061 63.127 62.100 -0.056 0.000 1.141 47 T CB -0.027 68.829 68.868 -0.020 0.000 0.869 47 T HN 0.155 nan 8.240 nan 0.000 0.437 48 Q N 0.020 119.740 119.800 -0.132 0.000 2.119 48 Q HA 0.003 4.331 4.340 -0.020 0.000 0.201 48 Q C -0.544 175.158 176.000 -0.497 0.000 0.972 48 Q CA 1.267 56.904 55.803 -0.276 0.000 0.847 48 Q CB -0.036 28.468 28.738 -0.390 0.000 0.903 48 Q HN 0.582 nan 8.270 nan 0.000 0.433 49 Y N -0.498 119.729 120.300 -0.122 0.000 2.409 49 Y HA 0.524 5.061 4.550 -0.022 0.000 0.343 49 Y C -0.964 174.894 175.900 -0.070 0.000 0.973 49 Y CA -1.441 56.589 58.100 -0.117 0.000 1.064 49 Y CB 1.919 40.239 38.460 -0.233 0.000 1.207 49 Y HN -0.098 nan 8.280 nan 0.000 0.452 50 D N -0.435 120.042 120.400 0.129 0.000 2.859 50 D HA 0.337 4.965 4.640 -0.020 0.000 0.223 50 D C 0.092 176.427 176.300 0.060 0.000 1.218 50 D CA -0.354 53.703 54.000 0.095 0.000 0.850 50 D CB 2.027 42.901 40.800 0.123 0.000 1.656 50 D HN 0.494 nan 8.370 nan 0.000 0.484 51 T N 1.163 115.739 114.554 0.038 0.000 2.701 51 T HA -0.004 4.334 4.350 -0.020 0.000 0.263 51 T C 1.790 176.450 174.700 -0.067 0.000 1.040 51 T CA 1.487 63.587 62.100 -0.000 0.000 1.147 51 T CB -0.285 68.592 68.868 0.015 0.000 0.865 51 T HN 0.500 nan 8.240 nan 0.000 0.426 52 A N 1.240 123.990 122.820 -0.116 0.000 1.930 52 A HA -0.115 4.193 4.320 -0.020 0.000 0.217 52 A C 1.971 179.282 177.584 -0.456 0.000 1.175 52 A CA 1.157 53.014 52.037 -0.301 0.000 0.627 52 A CB -0.568 18.191 19.000 -0.400 0.000 0.815 52 A HN 0.582 nan 8.150 nan 0.000 0.443 53 H N -1.068 117.937 119.070 -0.107 0.000 2.586 53 H HA 0.333 4.882 4.556 -0.013 0.000 0.273 53 H C 1.386 176.529 175.328 -0.309 0.000 0.997 53 H CA 0.533 56.427 56.048 -0.257 0.000 1.177 53 H CB -0.037 29.617 29.762 -0.179 0.000 1.471 53 H HN 0.649 nan 8.280 nan 0.000 0.538 54 G N 1.571 110.318 108.800 -0.088 0.000 2.741 54 G HA2 -0.276 3.671 3.960 -0.020 0.000 0.222 54 G HA3 -0.276 3.671 3.960 -0.020 0.000 0.222 54 G C -0.322 174.568 174.900 -0.016 0.000 1.364 54 G CA -0.373 44.683 45.100 -0.073 0.000 0.866 54 G HN 0.323 nan 8.290 nan 0.000 0.555 55 K N -0.440 119.951 120.400 -0.015 0.000 2.322 55 K HA 0.436 4.744 4.320 -0.020 0.000 0.283 55 K C 0.367 176.952 176.600 -0.025 0.000 1.042 55 K CA -0.673 55.594 56.287 -0.033 0.000 0.958 55 K CB 0.228 32.707 32.500 -0.035 0.000 0.984 55 K HN 0.579 nan 8.250 nan 0.000 0.473 56 F N 7.752 127.607 119.950 -0.159 0.000 2.593 56 F HA 0.050 4.564 4.527 -0.022 0.000 0.393 56 F C -1.603 174.139 175.800 -0.096 0.000 1.037 56 F CA -1.837 56.105 58.000 -0.097 0.000 1.195 56 F CB 0.657 39.596 39.000 -0.102 0.000 1.034 56 F HN 0.552 nan 8.300 nan 0.000 0.552 57 P HA 0.113 nan 4.420 nan 0.000 0.258 57 P C 0.279 177.173 177.300 -0.677 0.000 1.319 57 P CA 0.587 63.381 63.100 -0.511 0.000 0.785 57 P CB -0.214 31.293 31.700 -0.323 0.000 1.252 58 G N -0.631 107.493 108.800 -1.128 0.000 3.262 58 G HA2 0.374 4.321 3.960 -0.020 0.000 0.229 58 G HA3 0.374 4.321 3.960 -0.020 0.000 0.229 58 G C -1.359 173.438 174.900 -0.171 0.000 1.280 58 G CA -0.416 44.330 45.100 -0.590 0.000 0.951 58 G HN 0.011 nan 8.290 nan 0.000 0.589 59 E N -0.930 119.276 120.200 0.009 0.000 2.171 59 E HA 0.561 4.899 4.350 -0.020 0.000 0.271 59 E C -1.255 175.411 176.600 0.110 0.000 0.916 59 E CA -0.474 55.958 56.400 0.053 0.000 0.774 59 E CB 2.019 31.727 29.700 0.015 0.000 1.128 59 E HN 0.176 nan 8.360 nan 0.000 0.403 60 V N 3.055 123.020 119.914 0.085 0.000 2.709 60 V HA 0.597 4.705 4.120 -0.020 0.000 0.308 60 V C -0.561 175.564 176.094 0.051 0.000 1.062 60 V CA -0.601 61.727 62.300 0.047 0.000 0.901 60 V CB 1.676 33.510 31.823 0.018 0.000 1.003 60 V HN 0.813 nan 8.190 nan 0.000 0.425 61 S N 2.739 118.467 115.700 0.047 0.000 2.615 61 S HA 0.835 5.293 4.470 -0.020 0.000 0.269 61 S C -1.368 173.268 174.600 0.060 0.000 1.161 61 S CA -0.803 57.433 58.200 0.060 0.000 0.817 61 S CB 1.905 65.137 63.200 0.053 0.000 1.131 61 S HN 0.510 nan 8.310 nan 0.000 0.467 62 V N 1.413 121.367 119.914 0.066 0.000 2.513 62 V HA 0.736 4.844 4.120 -0.020 0.000 0.299 62 V C -1.135 175.002 176.094 0.072 0.000 1.035 62 V CA -0.362 61.979 62.300 0.069 0.000 0.889 62 V CB 1.627 33.488 31.823 0.064 0.000 0.988 62 V HN 1.025 nan 8.190 nan 0.000 0.440 63 D N 2.746 123.203 120.400 0.094 0.000 2.330 63 D HA 0.536 5.164 4.640 -0.020 0.000 0.249 63 D C 0.497 176.880 176.300 0.139 0.000 1.306 63 D CA 0.891 54.948 54.000 0.094 0.000 0.956 63 D CB 1.037 41.882 40.800 0.075 0.000 1.261 63 D HN 0.892 nan 8.370 nan 0.000 0.544 64 G N 3.930 112.793 108.800 0.104 0.000 2.561 64 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.289 64 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.289 64 G C 0.425 175.380 174.900 0.092 0.000 1.169 64 G CA 0.280 45.446 45.100 0.108 0.000 0.980 64 G HN 0.521 nan 8.290 nan 0.000 0.550 65 D N 1.130 121.594 120.400 0.106 0.000 2.400 65 D HA 0.327 4.955 4.640 -0.020 0.000 0.243 65 D C -0.322 175.764 176.300 -0.358 0.000 1.184 65 D CA 0.801 54.739 54.000 -0.104 0.000 0.853 65 D CB -0.075 40.623 40.800 -0.169 0.000 0.944 65 D HN 0.304 nan 8.370 nan 0.000 0.501 66 Y N 0.203 120.505 120.300 0.003 0.000 2.421 66 Y HA 0.253 4.791 4.550 -0.020 0.000 0.339 66 Y C -0.182 175.716 175.900 -0.004 0.000 0.996 66 Y CA -0.977 57.123 58.100 0.001 0.000 1.046 66 Y CB 2.123 40.589 38.460 0.010 0.000 1.226 66 Y HN -0.156 nan 8.280 nan 0.000 0.445 67 L N 4.865 126.145 121.223 0.095 0.000 2.289 67 L HA 0.670 4.998 4.340 -0.020 0.000 0.285 67 L C -1.251 175.667 176.870 0.080 0.000 1.049 67 L CA -0.649 54.221 54.840 0.050 0.000 0.804 67 L CB 1.185 43.222 42.059 -0.038 0.000 1.195 67 L HN 0.480 nan 8.230 nan 0.000 0.428 68 V N 5.829 125.777 119.914 0.056 0.000 2.409 68 V HA 0.500 4.608 4.120 -0.020 0.000 0.291 68 V C -0.290 175.803 176.094 -0.001 0.000 1.020 68 V CA -0.614 61.713 62.300 0.046 0.000 0.848 68 V CB 2.024 33.876 31.823 0.048 0.000 0.990 68 V HN 0.551 nan 8.190 nan 0.000 0.430 69 V N 4.466 124.357 119.914 -0.039 0.000 2.524 69 V HA 0.461 4.569 4.120 -0.020 0.000 0.297 69 V C 0.145 176.151 176.094 -0.146 0.000 1.035 69 V CA -0.927 61.277 62.300 -0.159 0.000 0.867 69 V CB 1.580 33.138 31.823 -0.441 0.000 1.004 69 V HN 0.916 nan 8.190 nan 0.000 0.426 70 N N 3.900 122.569 118.700 -0.053 0.000 2.710 70 N HA -0.240 4.488 4.740 -0.020 0.000 0.249 70 N C 1.254 176.794 175.510 0.050 0.000 1.059 70 N CA 1.954 55.009 53.050 0.009 0.000 0.720 70 N CB -1.032 37.479 38.487 0.041 0.000 0.983 70 N HN 1.577 nan 8.380 nan 0.000 0.544 71 G N -1.769 107.054 108.800 0.039 0.000 2.284 71 G HA2 -0.288 3.659 3.960 -0.020 0.000 0.230 71 G HA3 -0.288 3.659 3.960 -0.020 0.000 0.230 71 G C -0.321 174.619 174.900 0.066 0.000 1.021 71 G CA 0.256 45.384 45.100 0.048 0.000 0.619 71 G HN 0.474 nan 8.290 nan 0.000 0.510 72 D N 1.274 121.739 120.400 0.109 0.000 2.350 72 D HA 0.512 5.140 4.640 -0.020 0.000 0.249 72 D C 0.786 177.158 176.300 0.119 0.000 1.119 72 D CA 0.122 54.210 54.000 0.146 0.000 0.886 72 D CB 0.670 41.637 40.800 0.278 0.000 1.195 72 D HN 0.429 nan 8.370 nan 0.000 0.437 73 R N 1.895 122.460 120.500 0.109 0.000 2.295 73 R HA 0.555 4.883 4.340 -0.020 0.000 0.324 73 R C -0.305 176.146 176.300 0.250 0.000 0.968 73 R CA -0.585 55.595 56.100 0.133 0.000 0.837 73 R CB 1.272 31.560 30.300 -0.019 0.000 1.133 73 R HN 0.334 nan 8.270 nan 0.000 0.450 74 I N 3.008 123.749 120.570 0.285 0.000 2.382 74 I HA 0.278 4.436 4.170 -0.020 0.000 0.286 74 I C 0.102 176.284 176.117 0.108 0.000 1.002 74 I CA -1.003 60.411 61.300 0.190 0.000 1.135 74 I CB 1.583 39.632 38.000 0.082 0.000 1.288 74 I HN 0.343 nan 8.210 nan 0.000 0.448 75 R N 5.510 126.013 120.500 0.004 0.000 2.489 75 R HA 0.318 4.645 4.340 -0.020 0.000 0.287 75 R C -1.306 174.834 176.300 -0.266 0.000 1.053 75 R CA 0.118 55.964 56.100 -0.424 0.000 1.036 75 R CB 0.566 30.725 30.300 -0.234 0.000 0.966 75 R HN 0.425 nan 8.270 nan 0.000 0.432 76 V N 7.016 126.725 119.914 -0.343 0.000 2.435 76 V HA 0.426 4.534 4.120 -0.020 0.000 0.290 76 V C -0.074 175.923 176.094 -0.163 0.000 1.030 76 V CA -0.648 61.535 62.300 -0.195 0.000 0.881 76 V CB 1.311 33.036 31.823 -0.164 0.000 0.983 76 V HN 0.643 nan 8.190 nan 0.000 0.445 77 L N 3.397 124.561 121.223 -0.098 0.000 2.323 77 L HA 0.935 5.263 4.340 -0.020 0.000 0.265 77 L C 0.030 176.870 176.870 -0.051 0.000 1.012 77 L CA -0.667 54.117 54.840 -0.094 0.000 0.820 77 L CB 2.188 44.171 42.059 -0.126 0.000 1.334 77 L HN 0.677 nan 8.230 nan 0.000 0.427 78 A N 1.671 124.461 122.820 -0.050 0.000 3.300 78 A HA 0.418 4.726 4.320 -0.020 0.000 0.300 78 A C -1.170 176.402 177.584 -0.021 0.000 1.099 78 A CA -0.429 51.600 52.037 -0.015 0.000 0.846 78 A CB 0.090 19.086 19.000 -0.006 0.000 1.255 78 A HN 0.583 nan 8.150 nan 0.000 0.519 79 N N 1.288 119.971 118.700 -0.028 0.000 2.295 79 N HA 0.211 4.938 4.740 -0.020 0.000 0.293 79 N C 0.897 176.412 175.510 0.008 0.000 1.040 79 N CA -0.512 52.519 53.050 -0.032 0.000 0.840 79 N CB 1.649 40.083 38.487 -0.087 0.000 1.468 79 N HN 0.629 nan 8.380 nan 0.000 0.478 80 R N 1.806 122.326 120.500 0.033 0.000 2.276 80 R HA 0.046 4.374 4.340 -0.020 0.000 0.203 80 R C -0.246 176.118 176.300 0.106 0.000 1.017 80 R CA 0.390 56.543 56.100 0.088 0.000 1.010 80 R CB -0.118 30.227 30.300 0.075 0.000 0.900 80 R HN 0.236 nan 8.270 nan 0.000 0.469 81 N N 1.600 120.322 118.700 0.036 0.000 2.558 81 N HA 0.228 4.956 4.740 -0.020 0.000 0.242 81 N C -2.246 173.230 175.510 -0.058 0.000 0.979 81 N CA -2.827 50.234 53.050 0.020 0.000 0.931 81 N CB 1.926 40.419 38.487 0.009 0.000 1.122 81 N HN -0.153 nan 8.380 nan 0.000 0.508 82 P HA 0.091 nan 4.420 nan 0.000 0.237 82 P C 0.711 177.949 177.300 -0.104 0.000 1.178 82 P CA 0.344 63.367 63.100 -0.128 0.000 0.766 82 P CB 0.300 31.863 31.700 -0.228 0.000 0.876 83 A N 0.595 123.370 122.820 -0.074 0.000 1.972 83 A HA -0.193 4.115 4.320 -0.020 0.000 0.219 83 A C 1.878 179.416 177.584 -0.078 0.000 1.169 83 A CA 1.450 53.461 52.037 -0.044 0.000 0.635 83 A CB -0.934 18.055 19.000 -0.017 0.000 0.810 83 A HN 0.217 nan 8.150 nan 0.000 0.446 84 E N -0.643 119.492 120.200 -0.108 0.000 2.489 84 E HA 0.218 4.556 4.350 -0.020 0.000 0.193 84 E C -0.271 176.201 176.600 -0.213 0.000 1.057 84 E CA -0.412 55.913 56.400 -0.125 0.000 0.866 84 E CB 0.032 29.676 29.700 -0.094 0.000 0.916 84 E HN 0.539 nan 8.360 nan 0.000 0.500 85 L N 2.369 123.381 121.223 -0.351 0.000 2.436 85 L HA 0.156 4.484 4.340 -0.020 0.000 0.265 85 L C -1.616 174.912 176.870 -0.570 0.000 1.168 85 L CA -1.632 52.832 54.840 -0.626 0.000 0.815 85 L CB 0.450 41.797 42.059 -1.188 0.000 1.109 85 L HN -0.107 nan 8.230 nan 0.000 0.462 86 P HA -0.001 nan 4.420 nan 0.000 0.236 86 P C 0.574 177.861 177.300 -0.021 0.000 1.709 86 P CA 0.068 63.044 63.100 -0.207 0.000 0.942 86 P CB -0.194 31.423 31.700 -0.138 0.000 1.615 87 W N 0.557 121.851 121.300 -0.010 0.000 2.358 87 W HA -0.101 4.547 4.660 -0.020 0.000 0.303 87 W C 2.486 178.997 176.519 -0.013 0.000 1.208 87 W CA 0.663 57.996 57.345 -0.019 0.000 1.274 87 W CB -1.082 28.366 29.460 -0.020 0.000 1.138 87 W HN 0.118 nan 8.180 nan 0.000 0.515 88 G N 0.416 109.345 108.800 0.214 0.000 2.418 88 G HA2 -0.323 3.625 3.960 -0.020 0.000 0.217 88 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.217 88 G C 1.250 176.203 174.900 0.088 0.000 1.158 88 G CA 1.256 46.429 45.100 0.121 0.000 0.771 88 G HN 0.387 nan 8.290 nan 0.000 0.545 89 E N 0.027 120.270 120.200 0.073 0.000 2.110 89 E HA -0.050 4.288 4.350 -0.020 0.000 0.193 89 E C 2.250 178.894 176.600 0.075 0.000 0.988 89 E CA 0.587 57.020 56.400 0.055 0.000 0.804 89 E CB -0.225 29.493 29.700 0.031 0.000 0.745 89 E HN 0.454 nan 8.360 nan 0.000 0.458 90 L N -0.461 120.831 121.223 0.115 0.000 2.492 90 L HA 0.169 4.497 4.340 -0.020 0.000 0.223 90 L C 1.420 178.345 176.870 0.092 0.000 1.132 90 L CA 0.422 55.337 54.840 0.124 0.000 0.850 90 L CB 0.083 42.263 42.059 0.201 0.000 0.966 90 L HN 0.470 nan 8.230 nan 0.000 0.454 91 G N 0.504 109.355 108.800 0.084 0.000 2.176 91 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.252 91 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.252 91 G C 0.207 175.115 174.900 0.014 0.000 1.024 91 G CA 0.073 45.200 45.100 0.045 0.000 0.755 91 G HN 0.105 nan 8.290 nan 0.000 0.507 92 V N 1.120 121.045 119.914 0.018 0.000 2.450 92 V HA 0.117 4.224 4.120 -0.020 0.000 0.281 92 V C 1.345 177.369 176.094 -0.117 0.000 1.019 92 V CA 0.645 62.888 62.300 -0.095 0.000 1.062 92 V CB 1.036 32.724 31.823 -0.224 0.000 0.979 92 V HN 0.378 nan 8.190 nan 0.000 0.477 93 D N 3.342 123.664 120.400 -0.130 0.000 2.213 93 D HA 0.042 4.670 4.640 -0.020 0.000 0.205 93 D C 0.233 176.441 176.300 -0.154 0.000 0.961 93 D CA 1.089 55.022 54.000 -0.112 0.000 0.853 93 D CB 0.893 41.637 40.800 -0.093 0.000 0.967 93 D HN 0.391 nan 8.370 nan 0.000 0.496 94 V N 1.776 121.553 119.914 -0.228 0.000 2.610 94 V HA 0.136 4.244 4.120 -0.020 0.000 0.298 94 V C -0.239 175.623 176.094 -0.387 0.000 1.067 94 V CA -0.759 61.387 62.300 -0.257 0.000 0.894 94 V CB 2.630 34.325 31.823 -0.212 0.000 1.015 94 V HN -0.246 nan 8.190 nan 0.000 0.432 95 V N 6.035 125.669 119.914 -0.466 0.000 2.488 95 V HA 0.359 4.467 4.120 -0.020 0.000 0.277 95 V C 0.378 176.242 176.094 -0.384 0.000 1.046 95 V CA -0.134 61.801 62.300 -0.608 0.000 0.986 95 V CB 1.325 32.614 31.823 -0.889 0.000 0.989 95 V HN 0.823 nan 8.190 nan 0.000 0.475 96 M N 4.328 123.730 119.600 -0.328 0.000 2.105 96 M HA 0.296 4.764 4.480 -0.020 0.000 0.350 96 M C -0.028 176.180 176.300 -0.154 0.000 1.308 96 M CA -0.265 54.911 55.300 -0.207 0.000 1.108 96 M CB 0.743 33.231 32.600 -0.186 0.000 1.622 96 M HN 0.616 nan 8.290 nan 0.000 0.468 97 E N 2.804 122.958 120.200 -0.077 0.000 2.046 97 E HA 0.216 4.554 4.350 -0.020 0.000 0.279 97 E C -0.842 175.806 176.600 0.080 0.000 0.989 97 E CA -0.208 56.210 56.400 0.030 0.000 0.798 97 E CB 0.467 30.245 29.700 0.130 0.000 1.086 97 E HN 0.735 nan 8.360 nan 0.000 0.399 98 C N 3.273 122.627 119.300 0.090 0.000 3.115 98 C HA 0.138 4.585 4.460 -0.020 0.000 0.277 98 C C 1.688 176.727 174.990 0.082 0.000 1.460 98 C CA 0.441 59.511 59.018 0.087 0.000 1.789 98 C CB -0.890 26.896 27.740 0.076 0.000 2.674 98 C HN 0.863 nan 8.230 nan 0.000 0.582 99 T N -2.927 111.694 114.554 0.113 0.000 3.035 99 T HA 0.319 4.657 4.350 -0.020 0.000 0.259 99 T C 1.773 176.307 174.700 -0.276 0.000 1.078 99 T CA 1.655 63.796 62.100 0.069 0.000 1.132 99 T CB 0.098 69.159 68.868 0.323 0.000 0.900 99 T HN 0.815 nan 8.240 nan 0.000 0.480 100 G N 1.298 109.962 108.800 -0.226 0.000 2.345 100 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.218 100 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.218 100 G C 0.489 175.149 174.900 -0.400 0.000 1.058 100 G CA 0.051 44.887 45.100 -0.439 0.000 0.632 100 G HN 0.582 nan 8.290 nan 0.000 0.508 101 F N 0.455 120.444 119.950 0.064 0.000 2.660 101 F HA 0.638 5.153 4.527 -0.020 0.000 0.297 101 F C 0.504 175.953 175.800 -0.585 0.000 1.132 101 F CA -0.237 57.631 58.000 -0.220 0.000 1.372 101 F CB 0.165 38.976 39.000 -0.314 0.000 1.003 101 F HN 0.058 nan 8.300 nan 0.000 0.524 102 F N -0.479 119.554 119.950 0.138 0.000 2.505 102 F HA 0.110 4.624 4.527 -0.021 0.000 0.383 102 F C 1.194 177.042 175.800 0.080 0.000 1.509 102 F CA -0.629 57.436 58.000 0.108 0.000 1.101 102 F CB -0.037 39.032 39.000 0.115 0.000 1.367 102 F HN -0.095 nan 8.300 nan 0.000 0.523 103 T N -3.486 111.155 114.554 0.144 0.000 3.129 103 T HA 0.108 4.446 4.350 -0.020 0.000 0.251 103 T C 0.830 175.583 174.700 0.088 0.000 1.117 103 T CA 0.353 62.517 62.100 0.107 0.000 1.034 103 T CB -0.071 68.832 68.868 0.059 0.000 0.968 103 T HN 0.219 nan 8.240 nan 0.000 0.526 104 S N 0.006 115.761 115.700 0.091 0.000 2.608 104 S HA 0.479 4.937 4.470 -0.020 0.000 0.291 104 S C 0.961 175.614 174.600 0.089 0.000 1.146 104 S CA -0.947 57.296 58.200 0.072 0.000 1.043 104 S CB 2.393 65.624 63.200 0.052 0.000 1.037 104 S HN 0.234 nan 8.310 nan 0.000 0.520 105 K N 1.103 121.544 120.400 0.067 0.000 2.063 105 K HA -0.176 4.131 4.320 -0.020 0.000 0.208 105 K C 1.983 178.629 176.600 0.075 0.000 1.048 105 K CA 1.776 58.104 56.287 0.069 0.000 0.928 105 K CB -0.309 32.221 32.500 0.050 0.000 0.713 105 K HN 0.806 nan 8.250 nan 0.000 0.442 106 E N 0.683 120.922 120.200 0.064 0.000 2.070 106 E HA -0.257 4.081 4.350 -0.020 0.000 0.197 106 E C 1.782 178.432 176.600 0.083 0.000 1.004 106 E CA 1.722 58.158 56.400 0.061 0.000 0.805 106 E CB 0.094 29.821 29.700 0.045 0.000 0.744 106 E HN 0.329 nan 8.360 nan 0.000 0.451 107 K N -0.224 120.241 120.400 0.107 0.000 2.007 107 K HA -0.031 4.277 4.320 -0.020 0.000 0.206 107 K C 2.224 178.975 176.600 0.252 0.000 1.047 107 K CA 0.863 57.258 56.287 0.180 0.000 0.937 107 K CB -0.180 32.408 32.500 0.146 0.000 0.718 107 K HN 0.075 nan 8.250 nan 0.000 0.438 108 A N 1.274 124.227 122.820 0.221 0.000 1.948 108 A HA -0.196 4.112 4.320 -0.020 0.000 0.220 108 A C 2.122 179.761 177.584 0.091 0.000 1.177 108 A CA 1.944 54.084 52.037 0.173 0.000 0.636 108 A CB -0.701 18.414 19.000 0.191 0.000 0.815 108 A HN 0.199 nan 8.150 nan 0.000 0.449 109 S N -0.359 115.397 115.700 0.094 0.000 2.488 109 S HA -0.057 4.401 4.470 -0.020 0.000 0.246 109 S C 2.059 176.695 174.600 0.059 0.000 0.992 109 S CA 0.881 59.130 58.200 0.081 0.000 0.963 109 S CB -0.442 62.801 63.200 0.071 0.000 0.754 109 S HN 0.818 nan 8.310 nan 0.000 0.519 110 A N 1.464 124.290 122.820 0.010 0.000 1.940 110 A HA -0.205 4.103 4.320 -0.020 0.000 0.219 110 A C 1.802 179.375 177.584 -0.018 0.000 1.176 110 A CA 1.524 53.541 52.037 -0.035 0.000 0.631 110 A CB -0.746 18.208 19.000 -0.076 0.000 0.814 110 A HN 0.546 nan 8.150 nan 0.000 0.446 111 H N -0.907 118.218 119.070 0.093 0.000 2.389 111 H HA -0.059 4.485 4.556 -0.020 0.000 0.299 111 H C 1.950 177.395 175.328 0.194 0.000 1.081 111 H CA 1.543 57.711 56.048 0.200 0.000 1.345 111 H CB -0.353 29.487 29.762 0.130 0.000 1.393 111 H HN 0.356 nan 8.280 nan 0.000 0.520 112 L N 0.885 122.240 121.223 0.221 0.000 2.046 112 L HA -0.140 4.188 4.340 -0.020 0.000 0.208 112 L C 2.452 179.398 176.870 0.127 0.000 1.077 112 L CA 1.518 56.446 54.840 0.147 0.000 0.747 112 L CB -0.603 41.516 42.059 0.100 0.000 0.896 112 L HN 0.051 nan 8.230 nan 0.000 0.432 113 K N -0.732 119.731 120.400 0.105 0.000 2.155 113 K HA -0.023 4.285 4.320 -0.020 0.000 0.203 113 K C 1.987 178.629 176.600 0.070 0.000 1.052 113 K CA 1.017 57.345 56.287 0.070 0.000 0.948 113 K CB -0.537 31.989 32.500 0.044 0.000 0.728 113 K HN 0.331 nan 8.250 nan 0.000 0.448 114 G N -1.320 107.542 108.800 0.104 0.000 2.559 114 G HA2 0.015 3.963 3.960 -0.020 0.000 0.216 114 G HA3 0.015 3.963 3.960 -0.020 0.000 0.216 114 G C 0.894 175.879 174.900 0.141 0.000 1.126 114 G CA 0.767 45.907 45.100 0.066 0.000 0.778 114 G HN 0.493 nan 8.290 nan 0.000 0.543 115 G N -1.607 107.314 108.800 0.201 0.000 2.296 115 G HA2 0.193 4.141 3.960 -0.020 0.000 0.188 115 G HA3 0.193 4.141 3.960 -0.020 0.000 0.188 115 G C 0.518 175.534 174.900 0.194 0.000 1.000 115 G CA 0.174 45.382 45.100 0.181 0.000 0.672 115 G HN 1.219 nan 8.290 nan 0.000 0.483 116 A N 0.323 123.293 122.820 0.250 0.000 2.445 116 A HA 0.680 4.988 4.320 -0.020 0.000 0.242 116 A C 1.194 178.800 177.584 0.037 0.000 1.075 116 A CA 1.243 53.316 52.037 0.059 0.000 0.777 116 A CB 0.412 19.335 19.000 -0.128 0.000 1.013 116 A HN 0.352 nan 8.150 nan 0.000 0.493 117 K N 0.324 120.717 120.400 -0.013 0.000 2.137 117 K HA 0.055 4.363 4.320 -0.020 0.000 0.202 117 K C 0.204 176.800 176.600 -0.007 0.000 1.052 117 K CA 1.125 57.410 56.287 -0.002 0.000 0.961 117 K CB 0.083 32.574 32.500 -0.014 0.000 0.741 117 K HN 0.677 nan 8.250 nan 0.000 0.452 118 K N 0.016 120.389 120.400 -0.045 0.000 2.509 118 K HA 0.482 4.790 4.320 -0.020 0.000 0.266 118 K C -1.529 175.022 176.600 -0.082 0.000 0.987 118 K CA -0.859 55.404 56.287 -0.039 0.000 0.868 118 K CB 3.020 35.498 32.500 -0.037 0.000 1.421 118 K HN -0.298 nan 8.250 nan 0.000 0.444 119 V N 1.990 121.877 119.914 -0.045 0.000 2.686 119 V HA 0.477 4.585 4.120 -0.020 0.000 0.306 119 V C -1.000 175.071 176.094 -0.038 0.000 1.065 119 V CA -0.856 61.410 62.300 -0.056 0.000 0.894 119 V CB 2.028 33.880 31.823 0.047 0.000 1.004 119 V HN 0.716 nan 8.190 nan 0.000 0.424 120 I N 5.236 125.764 120.570 -0.070 0.000 2.418 120 I HA 0.571 4.729 4.170 -0.020 0.000 0.287 120 I C -0.837 175.267 176.117 -0.022 0.000 1.008 120 I CA -0.676 60.593 61.300 -0.051 0.000 1.104 120 I CB 1.240 39.182 38.000 -0.096 0.000 1.264 120 I HN 0.585 nan 8.210 nan 0.000 0.438 121 I N 6.690 127.276 120.570 0.026 0.000 2.371 121 I HA 0.150 4.308 4.170 -0.020 0.000 0.290 121 I C 0.932 177.108 176.117 0.098 0.000 1.028 121 I CA -0.155 61.187 61.300 0.071 0.000 1.345 121 I CB 1.579 39.633 38.000 0.091 0.000 1.407 121 I HN 0.640 nan 8.210 nan 0.000 0.501 122 S N 4.945 120.725 115.700 0.133 0.000 2.994 122 S HA 0.691 5.149 4.470 -0.020 0.000 0.247 122 S C 0.041 174.861 174.600 0.366 0.000 1.323 122 S CA -0.426 57.943 58.200 0.282 0.000 1.246 122 S CB -0.281 63.066 63.200 0.246 0.000 0.994 122 S HN 0.780 nan 8.310 nan 0.000 0.484 123 A N 0.782 123.760 122.820 0.263 0.000 2.583 123 A HA 0.690 4.998 4.320 -0.020 0.000 0.292 123 A C -3.390 174.255 177.584 0.101 0.000 1.045 123 A CA -1.431 50.679 52.037 0.121 0.000 0.672 123 A CB 0.101 19.138 19.000 0.062 0.000 1.283 123 A HN 0.267 nan 8.150 nan 0.000 0.419 124 P HA 0.341 nan 4.420 nan 0.000 0.266 124 P C 0.405 177.732 177.300 0.044 0.000 1.195 124 P CA 0.716 63.844 63.100 0.047 0.000 0.768 124 P CB 0.757 32.471 31.700 0.024 0.000 0.838 125 G N 1.819 110.644 108.800 0.041 0.000 2.461 125 G HA2 0.540 4.488 3.960 -0.020 0.000 0.329 125 G HA3 0.540 4.488 3.960 -0.020 0.000 0.329 125 G C 0.214 175.131 174.900 0.028 0.000 1.170 125 G CA -0.563 44.560 45.100 0.039 0.000 0.935 125 G HN 0.596 nan 8.290 nan 0.000 0.492 126 G N -1.250 107.569 108.800 0.031 0.000 2.794 126 G HA2 0.414 4.362 3.960 -0.020 0.000 0.249 126 G HA3 0.414 4.362 3.960 -0.020 0.000 0.249 126 G C 1.340 176.250 174.900 0.017 0.000 1.236 126 G CA 0.699 45.813 45.100 0.024 0.000 0.880 126 G HN 1.011 nan 8.290 nan 0.000 0.586 127 K N -0.226 120.182 120.400 0.014 0.000 2.103 127 K HA -0.133 4.175 4.320 -0.020 0.000 0.207 127 K C 1.876 178.481 176.600 0.008 0.000 1.048 127 K CA 2.195 58.488 56.287 0.010 0.000 0.930 127 K CB -0.716 31.790 32.500 0.010 0.000 0.716 127 K HN 0.772 nan 8.250 nan 0.000 0.444 128 D N 0.261 120.670 120.400 0.014 0.000 2.352 128 D HA -0.016 4.612 4.640 -0.020 0.000 0.232 128 D C 0.736 177.042 176.300 0.011 0.000 1.055 128 D CA 0.579 54.588 54.000 0.015 0.000 0.891 128 D CB -1.255 39.558 40.800 0.023 0.000 0.897 128 D HN 0.423 nan 8.370 nan 0.000 0.529 129 V N -2.266 117.649 119.914 0.002 0.000 2.881 129 V HA 0.147 4.255 4.120 -0.020 0.000 0.303 129 V C 0.938 176.999 176.094 -0.055 0.000 1.070 129 V CA -0.481 61.812 62.300 -0.011 0.000 1.074 129 V CB 1.348 33.168 31.823 -0.006 0.000 1.012 129 V HN -0.233 nan 8.190 nan 0.000 0.482 130 D N 2.378 122.721 120.400 -0.095 0.000 2.219 130 D HA 0.229 4.857 4.640 -0.020 0.000 0.205 130 D C 0.704 176.756 176.300 -0.414 0.000 0.970 130 D CA 2.021 55.880 54.000 -0.235 0.000 0.851 130 D CB 0.522 41.172 40.800 -0.250 0.000 0.943 130 D HN 1.046 nan 8.370 nan 0.000 0.488 131 A N -1.100 121.555 122.820 -0.275 0.000 2.544 131 A HA 0.530 4.838 4.320 -0.020 0.000 0.291 131 A C -1.149 176.382 177.584 -0.088 0.000 1.055 131 A CA -0.617 51.297 52.037 -0.205 0.000 0.651 131 A CB 1.320 20.151 19.000 -0.282 0.000 1.296 131 A HN -0.098 nan 8.150 nan 0.000 0.431 132 T N 1.682 116.208 114.554 -0.046 0.000 2.848 132 T HA 0.629 4.967 4.350 -0.020 0.000 0.285 132 T C -0.798 173.910 174.700 0.014 0.000 0.995 132 T CA -0.253 61.845 62.100 -0.003 0.000 0.970 132 T CB 0.751 69.624 68.868 0.007 0.000 0.976 132 T HN 0.469 nan 8.240 nan 0.000 0.441 133 I N 3.163 123.756 120.570 0.039 0.000 2.498 133 I HA 0.456 4.614 4.170 -0.020 0.000 0.290 133 I C -0.518 175.647 176.117 0.080 0.000 1.032 133 I CA -0.963 60.373 61.300 0.060 0.000 1.073 133 I CB 2.066 40.116 38.000 0.083 0.000 1.251 133 I HN 0.320 nan 8.210 nan 0.000 0.426 134 V N 6.881 126.843 119.914 0.081 0.000 2.334 134 V HA 0.232 4.339 4.120 -0.020 0.000 0.281 134 V C -0.383 175.781 176.094 0.117 0.000 1.016 134 V CA -0.759 61.598 62.300 0.095 0.000 0.832 134 V CB 1.364 33.224 31.823 0.062 0.000 0.999 134 V HN 0.541 nan 8.190 nan 0.000 0.439 135 Y N 4.128 124.432 120.300 0.007 0.000 2.610 135 Y HA 0.418 4.956 4.550 -0.020 0.000 0.332 135 Y C 1.379 177.292 175.900 0.022 0.000 1.201 135 Y CA 1.753 59.836 58.100 -0.028 0.000 1.465 135 Y CB 0.957 39.324 38.460 -0.155 0.000 1.283 135 Y HN 0.897 nan 8.280 nan 0.000 0.563 136 G N 2.705 111.280 108.800 -0.375 0.000 2.195 136 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.246 136 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.246 136 G C 0.367 175.269 174.900 0.004 0.000 0.984 136 G CA 0.423 45.469 45.100 -0.089 0.000 0.633 136 G HN 0.686 nan 8.290 nan 0.000 0.525 137 V N 0.783 120.706 119.914 0.015 0.000 2.950 137 V HA 0.233 4.341 4.120 -0.020 0.000 0.231 137 V C 1.418 177.478 176.094 -0.057 0.000 1.205 137 V CA 1.647 63.935 62.300 -0.019 0.000 1.239 137 V CB 0.400 32.222 31.823 -0.003 0.000 1.050 137 V HN 0.661 nan 8.190 nan 0.000 0.498 138 N N 0.009 118.689 118.700 -0.034 0.000 2.451 138 N HA -0.003 4.725 4.740 -0.020 0.000 0.271 138 N C 1.143 176.610 175.510 -0.072 0.000 1.410 138 N CA -0.060 52.946 53.050 -0.073 0.000 0.884 138 N CB -0.534 37.933 38.487 -0.034 0.000 1.332 138 N HN 0.696 nan 8.380 nan 0.000 0.498 139 H N -0.907 118.079 119.070 -0.139 0.000 2.495 139 H HA 0.058 4.602 4.556 -0.020 0.000 0.287 139 H C 0.093 175.387 175.328 -0.058 0.000 1.033 139 H CA 0.634 56.620 56.048 -0.102 0.000 1.307 139 H CB -0.171 29.471 29.762 -0.201 0.000 1.401 139 H HN 0.013 nan 8.280 nan 0.000 0.555 140 D N 1.446 121.559 120.400 -0.477 0.000 2.239 140 D HA -0.138 4.489 4.640 -0.020 0.000 0.202 140 D C 2.332 178.573 176.300 -0.098 0.000 0.993 140 D CA 1.500 55.337 54.000 -0.273 0.000 0.874 140 D CB -0.161 40.474 40.800 -0.275 0.000 0.922 140 D HN 0.482 nan 8.370 nan 0.000 0.464 141 V N -1.406 118.478 119.914 -0.049 0.000 3.141 141 V HA 0.025 4.133 4.120 -0.020 0.000 0.265 141 V C 0.961 177.130 176.094 0.124 0.000 1.126 141 V CA 0.150 62.467 62.300 0.028 0.000 1.141 141 V CB -0.783 31.058 31.823 0.031 0.000 0.743 141 V HN 0.006 nan 8.190 nan 0.000 0.492 142 L N 2.527 123.822 121.223 0.120 0.000 2.490 142 L HA 0.305 4.633 4.340 -0.020 0.000 0.274 142 L C 0.262 177.167 176.870 0.058 0.000 1.201 142 L CA 0.555 55.519 54.840 0.206 0.000 0.869 142 L CB 0.297 42.450 42.059 0.157 0.000 1.123 142 L HN 0.294 nan 8.230 nan 0.000 0.484 143 K N 2.361 122.686 120.400 -0.126 0.000 2.435 143 K HA 0.437 4.745 4.320 -0.020 0.000 0.251 143 K C 0.559 176.997 176.600 -0.269 0.000 0.954 143 K CA -0.448 55.659 56.287 -0.301 0.000 0.820 143 K CB 1.693 33.910 32.500 -0.471 0.000 1.292 143 K HN 0.511 nan 8.250 nan 0.000 0.436 144 A N 1.900 124.628 122.820 -0.152 0.000 1.944 144 A HA -0.299 4.009 4.320 -0.020 0.000 0.222 144 A C 1.757 179.283 177.584 -0.096 0.000 1.237 144 A CA 2.580 54.562 52.037 -0.093 0.000 0.668 144 A CB -0.735 18.224 19.000 -0.069 0.000 0.830 144 A HN 0.897 nan 8.150 nan 0.000 0.471 145 E N -0.007 120.099 120.200 -0.157 0.000 2.418 145 E HA -0.128 4.210 4.350 -0.020 0.000 0.197 145 E C -0.044 176.552 176.600 -0.007 0.000 1.026 145 E CA 0.223 56.570 56.400 -0.088 0.000 0.862 145 E CB -0.519 29.130 29.700 -0.084 0.000 0.799 145 E HN 0.844 nan 8.360 nan 0.000 0.518 146 H N 0.863 119.937 119.070 0.007 0.000 2.767 146 H HA 0.085 4.629 4.556 -0.020 0.000 0.316 146 H C 0.886 176.218 175.328 0.008 0.000 1.059 146 H CA 0.384 56.438 56.048 0.010 0.000 1.461 146 H CB 1.406 31.174 29.762 0.010 0.000 1.475 146 H HN 0.212 nan 8.280 nan 0.000 0.531 147 T N -0.636 114.004 114.554 0.143 0.000 2.964 147 T HA 0.150 4.488 4.350 -0.020 0.000 0.249 147 T C 0.243 174.978 174.700 0.059 0.000 1.000 147 T CA -0.141 62.007 62.100 0.079 0.000 0.992 147 T CB 0.395 69.302 68.868 0.066 0.000 1.087 147 T HN 0.233 nan 8.240 nan 0.000 0.489 148 V N 3.542 123.489 119.914 0.056 0.000 2.380 148 V HA 0.639 4.747 4.120 -0.020 0.000 0.286 148 V C -0.467 175.634 176.094 0.012 0.000 1.015 148 V CA -1.260 61.066 62.300 0.043 0.000 0.834 148 V CB 1.052 32.911 31.823 0.060 0.000 1.009 148 V HN 0.616 nan 8.190 nan 0.000 0.428 149 I N 1.313 121.886 120.570 0.005 0.000 3.067 149 I HA 0.906 5.064 4.170 -0.020 0.000 0.312 149 I C -0.145 175.976 176.117 0.007 0.000 1.073 149 I CA -0.603 60.686 61.300 -0.017 0.000 1.016 149 I CB 2.397 40.382 38.000 -0.025 0.000 1.227 149 I HN 0.439 nan 8.210 nan 0.000 0.456 150 S N 1.201 116.908 115.700 0.010 0.000 2.549 150 S HA 0.388 4.846 4.470 -0.020 0.000 0.297 150 S C 0.080 174.708 174.600 0.047 0.000 1.115 150 S CA -0.572 57.653 58.200 0.042 0.000 1.059 150 S CB 1.182 64.412 63.200 0.049 0.000 1.046 150 S HN 0.784 nan 8.310 nan 0.000 0.506 151 N N 2.327 121.073 118.700 0.078 0.000 2.268 151 N HA 0.418 5.146 4.740 -0.020 0.000 0.204 151 N C 0.502 176.145 175.510 0.222 0.000 1.124 151 N CA 0.785 53.874 53.050 0.065 0.000 0.838 151 N CB -0.022 38.396 38.487 -0.115 0.000 0.994 151 N HN 0.941 nan 8.380 nan 0.000 0.489 152 A N -0.647 122.295 122.820 0.203 0.000 5.691 152 A HA -0.155 4.153 4.320 -0.020 0.000 0.271 152 A C 0.154 177.871 177.584 0.221 0.000 2.133 152 A CA 0.634 52.779 52.037 0.180 0.000 0.713 152 A CB -2.122 16.964 19.000 0.144 0.000 1.115 152 A HN 0.894 nan 8.150 nan 0.000 0.356 153 S N -1.899 113.869 115.700 0.113 0.000 2.632 153 S HA 0.544 5.002 4.470 -0.020 0.000 0.289 153 S C 1.240 175.761 174.600 -0.132 0.000 1.115 153 S CA 0.490 58.600 58.200 -0.150 0.000 0.889 153 S CB 0.984 64.118 63.200 -0.109 0.000 1.116 153 S HN 2.527 nan 8.310 nan 0.000 0.486 154 C N 0.340 119.417 119.300 -0.372 0.000 2.413 154 C HA -0.010 4.438 4.460 -0.020 0.000 0.277 154 C C 2.380 177.379 174.990 0.016 0.000 1.265 154 C CA 1.596 60.600 59.018 -0.024 0.000 1.752 154 C CB -2.232 25.550 27.740 0.069 0.000 1.998 154 C HN 0.895 nan 8.230 nan 0.000 0.489 155 T N 1.212 115.774 114.554 0.014 0.000 2.737 155 T HA -0.096 4.242 4.350 -0.020 0.000 0.265 155 T C 1.905 176.490 174.700 -0.192 0.000 1.038 155 T CA 2.325 64.337 62.100 -0.147 0.000 1.144 155 T CB -0.731 68.178 68.868 0.068 0.000 0.866 155 T HN 0.692 nan 8.240 nan 0.000 0.434 156 T N 2.268 116.778 114.554 -0.073 0.000 2.720 156 T HA -0.121 4.217 4.350 -0.020 0.000 0.268 156 T C 1.932 176.608 174.700 -0.041 0.000 1.037 156 T CA 1.409 63.482 62.100 -0.044 0.000 1.144 156 T CB -0.495 68.375 68.868 0.003 0.000 0.864 156 T HN 0.379 nan 8.240 nan 0.000 0.444 157 N N -0.162 118.538 118.700 -0.001 0.000 2.309 157 N HA -0.040 4.688 4.740 -0.020 0.000 0.182 157 N C 1.944 177.424 175.510 -0.050 0.000 1.018 157 N CA 0.651 53.723 53.050 0.036 0.000 0.876 157 N CB -0.289 38.297 38.487 0.166 0.000 0.972 157 N HN 0.398 nan 8.380 nan 0.000 0.434 158 C N -0.482 118.682 119.300 -0.227 0.000 2.500 158 C HA 0.159 4.607 4.460 -0.020 0.000 0.279 158 C C 2.360 177.237 174.990 -0.189 0.000 1.288 158 C CA 0.184 59.010 59.018 -0.320 0.000 1.710 158 C CB -1.027 26.169 27.740 -0.908 0.000 2.052 158 C HN 0.434 nan 8.230 nan 0.000 0.488 159 L N 1.858 122.970 121.223 -0.185 0.000 2.109 159 L HA 0.208 4.536 4.340 -0.020 0.000 0.207 159 L C 2.600 179.427 176.870 -0.073 0.000 1.086 159 L CA 2.359 57.130 54.840 -0.115 0.000 0.760 159 L CB -1.065 40.931 42.059 -0.105 0.000 0.910 159 L HN 0.353 nan 8.230 nan 0.000 0.437 160 A N 0.160 122.945 122.820 -0.058 0.000 1.902 160 A HA -0.049 4.259 4.320 -0.020 0.000 0.217 160 A C -0.094 177.467 177.584 -0.038 0.000 1.181 160 A CA 1.684 53.694 52.037 -0.044 0.000 0.623 160 A CB -1.924 17.061 19.000 -0.025 0.000 0.818 160 A HN 0.440 nan 8.150 nan 0.000 0.443 161 P HA -0.068 nan 4.420 nan 0.000 0.222 161 P C 1.539 178.830 177.300 -0.014 0.000 1.153 161 P CA 0.478 63.573 63.100 -0.008 0.000 0.798 161 P CB -0.015 31.698 31.700 0.022 0.000 0.796 162 L N -0.299 120.917 121.223 -0.011 0.000 2.005 162 L HA -0.053 4.275 4.340 -0.020 0.000 0.207 162 L C 2.151 178.994 176.870 -0.045 0.000 1.072 162 L CA 1.906 56.752 54.840 0.009 0.000 0.744 162 L CB -1.309 40.770 42.059 0.033 0.000 0.895 162 L HN -0.161 nan 8.230 nan 0.000 0.433 163 V N -0.476 119.391 119.914 -0.079 0.000 3.129 163 V HA -0.139 3.969 4.120 -0.020 0.000 0.259 163 V C 2.589 178.591 176.094 -0.154 0.000 1.116 163 V CA 1.405 63.614 62.300 -0.153 0.000 1.127 163 V CB -0.369 31.348 31.823 -0.177 0.000 0.742 163 V HN 0.634 nan 8.190 nan 0.000 0.474 164 K N 0.789 121.126 120.400 -0.104 0.000 1.985 164 K HA -0.105 4.203 4.320 -0.020 0.000 0.210 164 K C -0.271 176.273 176.600 -0.093 0.000 1.047 164 K CA 1.882 58.114 56.287 -0.092 0.000 0.932 164 K CB -1.117 31.344 32.500 -0.066 0.000 0.716 164 K HN 0.417 nan 8.250 nan 0.000 0.439 165 P HA -0.165 nan 4.420 nan 0.000 0.216 165 P C 1.260 178.507 177.300 -0.089 0.000 1.150 165 P CA 1.341 64.389 63.100 -0.086 0.000 0.843 165 P CB -0.011 31.630 31.700 -0.099 0.000 0.787 166 L N -1.228 119.928 121.223 -0.112 0.000 2.072 166 L HA -0.135 4.193 4.340 -0.020 0.000 0.205 166 L C 2.415 179.208 176.870 -0.129 0.000 1.079 166 L CA 1.503 56.282 54.840 -0.102 0.000 0.752 166 L CB -1.036 40.940 42.059 -0.139 0.000 0.906 166 L HN -0.013 nan 8.230 nan 0.000 0.436 167 N N 0.165 118.757 118.700 -0.181 0.000 2.120 167 N HA -0.204 4.524 4.740 -0.020 0.000 0.188 167 N C 1.470 176.930 175.510 -0.084 0.000 1.024 167 N CA 1.457 54.418 53.050 -0.149 0.000 0.852 167 N CB -0.016 38.377 38.487 -0.157 0.000 1.003 167 N HN 0.164 nan 8.380 nan 0.000 0.424 168 D N -0.111 120.244 120.400 -0.075 0.000 2.123 168 D HA -0.109 4.519 4.640 -0.020 0.000 0.196 168 D C 1.408 177.685 176.300 -0.038 0.000 0.992 168 D CA 1.161 55.129 54.000 -0.053 0.000 0.833 168 D CB 0.037 40.805 40.800 -0.053 0.000 0.954 168 D HN 0.348 nan 8.370 nan 0.000 0.455 169 K N -0.806 119.573 120.400 -0.036 0.000 2.367 169 K HA 0.263 4.571 4.320 -0.020 0.000 0.195 169 K C 1.671 178.271 176.600 -0.001 0.000 1.060 169 K CA 0.054 56.329 56.287 -0.020 0.000 1.022 169 K CB 1.483 33.968 32.500 -0.024 0.000 0.894 169 K HN 0.191 nan 8.250 nan 0.000 0.540 170 I N -0.656 119.919 120.570 0.008 0.000 3.873 170 I HA 0.121 4.279 4.170 -0.020 0.000 0.284 170 I C 0.277 176.420 176.117 0.043 0.000 1.186 170 I CA 0.177 61.504 61.300 0.045 0.000 1.362 170 I CB 0.996 39.060 38.000 0.107 0.000 1.432 170 I HN 0.105 nan 8.210 nan 0.000 0.454 171 G N 2.792 111.600 108.800 0.013 0.000 3.055 171 G HA2 -0.105 3.842 3.960 -0.020 0.000 0.686 171 G HA3 -0.105 3.842 3.960 -0.020 0.000 0.686 171 G C -1.228 173.691 174.900 0.032 0.000 1.087 171 G CA -0.721 44.380 45.100 0.001 0.000 0.779 171 G HN 0.219 nan 8.290 nan 0.000 0.599 172 L N 1.567 122.769 121.223 -0.036 0.000 2.356 172 L HA 0.781 5.109 4.340 -0.020 0.000 0.277 172 L C 1.078 177.959 176.870 0.017 0.000 0.996 172 L CA -0.808 54.012 54.840 -0.032 0.000 0.822 172 L CB 1.660 43.552 42.059 -0.279 0.000 1.256 172 L HN 0.774 nan 8.230 nan 0.000 0.413 173 E N 2.007 122.256 120.200 0.082 0.000 2.024 173 E HA 0.065 4.403 4.350 -0.020 0.000 0.190 173 E C 0.067 176.692 176.600 0.042 0.000 0.974 173 E CA 1.473 57.905 56.400 0.053 0.000 0.810 173 E CB 0.361 30.098 29.700 0.061 0.000 0.775 173 E HN 0.764 nan 8.360 nan 0.000 0.453 174 T N -3.118 111.478 114.554 0.070 0.000 2.864 174 T HA 0.792 5.130 4.350 -0.020 0.000 0.299 174 T C -0.111 174.650 174.700 0.101 0.000 1.166 174 T CA -0.618 61.516 62.100 0.057 0.000 1.007 174 T CB 1.760 70.656 68.868 0.047 0.000 1.219 174 T HN 0.194 nan 8.240 nan 0.000 0.506 175 G N 0.204 109.048 108.800 0.074 0.000 2.733 175 G HA2 0.646 4.594 3.960 -0.020 0.000 0.297 175 G HA3 0.646 4.594 3.960 -0.020 0.000 0.297 175 G C -1.946 172.989 174.900 0.057 0.000 1.422 175 G CA -0.906 44.257 45.100 0.104 0.000 0.942 175 G HN 0.859 nan 8.290 nan 0.000 0.510 176 L N 1.977 123.232 121.223 0.054 0.000 2.410 176 L HA 0.621 4.949 4.340 -0.020 0.000 0.270 176 L C -0.147 176.708 176.870 -0.026 0.000 0.983 176 L CA -0.738 54.109 54.840 0.012 0.000 0.822 176 L CB 2.434 44.503 42.059 0.017 0.000 1.285 176 L HN 0.597 nan 8.230 nan 0.000 0.409 177 M N 2.541 122.098 119.600 -0.073 0.000 2.436 177 M HA 0.560 5.028 4.480 -0.020 0.000 0.331 177 M C -1.241 174.902 176.300 -0.261 0.000 1.135 177 M CA -0.034 55.196 55.300 -0.116 0.000 0.987 177 M CB 2.021 34.573 32.600 -0.080 0.000 1.687 177 M HN 0.496 nan 8.290 nan 0.000 0.445 178 T N 2.469 116.860 114.554 -0.272 0.000 2.797 178 T HA 0.375 4.713 4.350 -0.020 0.000 0.279 178 T C -0.560 174.037 174.700 -0.173 0.000 0.991 178 T CA -0.424 61.452 62.100 -0.374 0.000 0.979 178 T CB 1.415 70.068 68.868 -0.357 0.000 0.943 178 T HN 0.715 nan 8.240 nan 0.000 0.444 179 T N 3.661 118.158 114.554 -0.096 0.000 2.772 179 T HA 0.558 4.896 4.350 -0.020 0.000 0.288 179 T C -0.196 174.542 174.700 0.063 0.000 0.994 179 T CA -0.727 61.392 62.100 0.032 0.000 0.951 179 T CB -0.209 68.759 68.868 0.168 0.000 0.933 179 T HN 0.462 nan 8.240 nan 0.000 0.447 180 I N 6.536 127.117 120.570 0.019 0.000 2.301 180 I HA 0.303 4.461 4.170 -0.020 0.000 0.292 180 I C 0.400 176.534 176.117 0.029 0.000 1.046 180 I CA -0.592 60.721 61.300 0.021 0.000 1.282 180 I CB 0.280 38.261 38.000 -0.032 0.000 1.409 180 I HN 0.532 nan 8.210 nan 0.000 0.484 181 H N 5.825 124.874 119.070 -0.034 0.000 2.538 181 H HA 0.567 5.111 4.556 -0.021 0.000 0.353 181 H C -0.507 174.775 175.328 -0.076 0.000 1.109 181 H CA -0.744 55.266 56.048 -0.063 0.000 1.192 181 H CB 2.057 31.813 29.762 -0.009 0.000 1.555 181 H HN 0.684 nan 8.280 nan 0.000 0.518 182 A N 3.993 126.740 122.820 -0.121 0.000 2.547 182 A HA 0.103 4.411 4.320 -0.020 0.000 0.233 182 A C -0.376 177.277 177.584 0.114 0.000 1.067 182 A CA -0.018 51.941 52.037 -0.130 0.000 0.763 182 A CB -0.446 18.400 19.000 -0.256 0.000 1.007 182 A HN 0.617 nan 8.150 nan 0.000 0.506 183 Y N 0.301 120.665 120.300 0.107 0.000 2.330 183 Y HA 0.574 5.104 4.550 -0.035 0.000 0.341 183 Y C 0.712 176.667 175.900 0.092 0.000 1.278 183 Y CA -0.623 57.529 58.100 0.088 0.000 1.453 183 Y CB -0.268 38.221 38.460 0.047 0.000 1.342 183 Y HN 0.818 nan 8.280 nan 0.000 0.590 184 T N -2.341 112.419 114.554 0.344 0.000 2.838 184 T HA 0.338 4.676 4.350 -0.020 0.000 0.292 184 T C 0.152 174.948 174.700 0.160 0.000 1.113 184 T CA -1.042 61.197 62.100 0.231 0.000 1.008 184 T CB 1.322 70.279 68.868 0.148 0.000 1.259 184 T HN 0.573 nan 8.240 nan 0.000 0.520 185 N N 0.453 119.228 118.700 0.125 0.000 2.550 185 N HA -0.019 4.709 4.740 -0.020 0.000 0.186 185 N C 1.127 176.690 175.510 0.088 0.000 1.110 185 N CA 0.854 53.958 53.050 0.090 0.000 0.912 185 N CB -0.332 38.208 38.487 0.089 0.000 0.968 185 N HN 0.862 nan 8.380 nan 0.000 0.448 186 D N -0.080 120.379 120.400 0.098 0.000 2.371 186 D HA -0.059 4.568 4.640 -0.020 0.000 0.221 186 D C 0.537 176.927 176.300 0.150 0.000 0.986 186 D CA 0.626 54.709 54.000 0.140 0.000 0.899 186 D CB 0.395 41.270 40.800 0.125 0.000 0.902 186 D HN 0.253 nan 8.370 nan 0.000 0.530 187 Q N -0.572 119.261 119.800 0.056 0.000 2.239 187 Q HA 0.494 4.822 4.340 -0.020 0.000 0.193 187 Q C -0.363 175.634 176.000 -0.004 0.000 1.004 187 Q CA -1.029 54.761 55.803 -0.022 0.000 1.040 187 Q CB 1.912 30.626 28.738 -0.040 0.000 1.149 187 Q HN 0.102 nan 8.270 nan 0.000 0.535 188 V N -2.249 117.638 119.914 -0.045 0.000 3.001 188 V HA 0.352 4.460 4.120 -0.020 0.000 0.314 188 V C 0.293 176.342 176.094 -0.074 0.000 1.099 188 V CA -0.718 61.563 62.300 -0.031 0.000 0.989 188 V CB 1.203 33.028 31.823 0.002 0.000 1.040 188 V HN 0.783 nan 8.190 nan 0.000 0.434 189 L N 1.105 122.291 121.223 -0.061 0.000 2.049 189 L HA 0.209 4.537 4.340 -0.020 0.000 0.203 189 L C 1.378 178.218 176.870 -0.051 0.000 1.074 189 L CA 1.975 56.774 54.840 -0.069 0.000 0.749 189 L CB 0.080 42.109 42.059 -0.049 0.000 0.907 189 L HN 0.961 nan 8.230 nan 0.000 0.439 190 T N -1.146 113.382 114.554 -0.043 0.000 2.912 190 T HA 0.208 4.546 4.350 -0.020 0.000 0.299 190 T C -1.280 173.399 174.700 -0.034 0.000 1.052 190 T CA -0.935 61.131 62.100 -0.057 0.000 0.996 190 T CB 1.072 69.903 68.868 -0.063 0.000 1.070 190 T HN -0.045 nan 8.240 nan 0.000 0.465 191 D N 2.294 122.670 120.400 -0.040 0.000 2.772 191 D HA 0.292 4.920 4.640 -0.020 0.000 0.227 191 D C -0.059 176.245 176.300 0.006 0.000 1.114 191 D CA 0.859 54.847 54.000 -0.020 0.000 0.832 191 D CB 0.370 41.156 40.800 -0.023 0.000 1.154 191 D HN 0.361 nan 8.370 nan 0.000 0.514 192 V N 3.036 122.966 119.914 0.025 0.000 3.264 192 V HA 0.236 4.344 4.120 -0.020 0.000 0.294 192 V C -1.433 174.720 176.094 0.099 0.000 1.429 192 V CA -1.195 61.146 62.300 0.068 0.000 1.053 192 V CB 1.776 33.641 31.823 0.070 0.000 1.128 192 V HN 0.517 nan 8.190 nan 0.000 0.452 193 Y N 4.986 125.309 120.300 0.039 0.000 2.895 193 Y HA 0.271 4.809 4.550 -0.020 0.000 0.334 193 Y C -0.202 175.756 175.900 0.097 0.000 1.261 193 Y CA 1.214 59.343 58.100 0.049 0.000 1.560 193 Y CB 0.026 38.497 38.460 0.018 0.000 1.253 193 Y HN 0.817 nan 8.280 nan 0.000 0.582 194 H N 5.588 124.061 119.070 -0.994 0.000 2.996 194 H HA 0.128 4.672 4.556 -0.019 0.000 0.368 194 H C 0.397 175.185 175.328 -0.900 0.000 1.185 194 H CA -0.026 55.509 56.048 -0.854 0.000 1.160 194 H CB 1.800 31.363 29.762 -0.332 0.000 1.820 194 H HN 0.886 nan 8.280 nan 0.000 0.547 195 E N 1.702 121.540 120.200 -0.603 0.000 2.204 195 E HA -0.152 4.186 4.350 -0.020 0.000 0.195 195 E C -0.332 176.261 176.600 -0.011 0.000 0.990 195 E CA 0.911 57.186 56.400 -0.209 0.000 0.821 195 E CB 0.303 29.948 29.700 -0.091 0.000 0.750 195 E HN 0.376 nan 8.360 nan 0.000 0.477 196 D N -0.091 120.421 120.400 0.186 0.000 2.233 196 D HA 0.150 4.778 4.640 -0.020 0.000 0.240 196 D C 0.782 177.063 176.300 -0.033 0.000 1.074 196 D CA -0.379 53.656 54.000 0.057 0.000 0.838 196 D CB 1.233 42.047 40.800 0.024 0.000 1.124 196 D HN 0.012 nan 8.370 nan 0.000 0.475 197 L N 3.165 124.360 121.223 -0.046 0.000 2.362 197 L HA -0.015 4.313 4.340 -0.020 0.000 0.219 197 L C 2.224 179.051 176.870 -0.071 0.000 1.134 197 L CA 0.580 55.388 54.840 -0.054 0.000 0.807 197 L CB -0.229 41.810 42.059 -0.032 0.000 0.927 197 L HN 0.466 nan 8.230 nan 0.000 0.447 198 R N -0.166 120.280 120.500 -0.090 0.000 2.112 198 R HA 0.036 4.364 4.340 -0.020 0.000 0.216 198 R C 2.150 178.367 176.300 -0.138 0.000 1.080 198 R CA 0.418 56.463 56.100 -0.091 0.000 0.996 198 R CB -0.058 30.196 30.300 -0.076 0.000 0.902 198 R HN 0.309 nan 8.270 nan 0.000 0.449 199 R N 0.688 121.041 120.500 -0.244 0.000 2.280 199 R HA 0.071 4.399 4.340 -0.020 0.000 0.207 199 R C 1.765 177.840 176.300 -0.376 0.000 1.043 199 R CA 0.712 56.568 56.100 -0.407 0.000 1.006 199 R CB -0.020 29.784 30.300 -0.827 0.000 0.885 199 R HN 0.113 nan 8.270 nan 0.000 0.467 200 A N 1.184 123.872 122.820 -0.220 0.000 2.239 200 A HA -0.021 4.287 4.320 -0.020 0.000 0.209 200 A C 0.368 177.915 177.584 -0.062 0.000 1.171 200 A CA 0.568 52.552 52.037 -0.087 0.000 0.768 200 A CB -0.004 18.960 19.000 -0.058 0.000 0.790 200 A HN -0.001 nan 8.150 nan 0.000 0.478 201 R N -0.219 120.235 120.500 -0.077 0.000 2.732 201 R HA 0.361 4.689 4.340 -0.020 0.000 0.278 201 R C -0.044 176.231 176.300 -0.042 0.000 0.976 201 R CA -0.545 55.526 56.100 -0.048 0.000 0.963 201 R CB 0.651 30.928 30.300 -0.037 0.000 1.150 201 R HN 0.158 nan 8.270 nan 0.000 0.478 202 S N 1.080 116.761 115.700 -0.032 0.000 2.629 202 S HA 0.026 4.484 4.470 -0.020 0.000 0.302 202 S C 1.348 175.961 174.600 0.022 0.000 1.244 202 S CA 0.271 58.459 58.200 -0.019 0.000 1.098 202 S CB 0.282 63.457 63.200 -0.042 0.000 0.858 202 S HN 0.621 nan 8.310 nan 0.000 0.502 203 A N 4.258 127.067 122.820 -0.017 0.000 2.067 203 A HA -0.008 4.300 4.320 -0.020 0.000 0.219 203 A C 2.180 179.827 177.584 0.105 0.000 1.158 203 A CA 1.607 53.655 52.037 0.018 0.000 0.661 203 A CB -0.886 18.055 19.000 -0.098 0.000 0.801 203 A HN 1.010 nan 8.150 nan 0.000 0.452 204 T N -5.003 109.608 114.554 0.096 0.000 3.100 204 T HA 0.073 4.411 4.350 -0.020 0.000 0.253 204 T C 1.006 175.764 174.700 0.097 0.000 1.118 204 T CA 1.249 63.439 62.100 0.150 0.000 1.058 204 T CB -0.301 68.647 68.868 0.133 0.000 0.953 204 T HN 0.541 nan 8.240 nan 0.000 0.515 205 H N -0.216 118.875 119.070 0.035 0.000 3.233 205 H HA 0.586 5.143 4.556 0.002 0.000 0.263 205 H C -0.182 175.164 175.328 0.030 0.000 1.168 205 H CA -0.461 55.605 56.048 0.030 0.000 1.159 205 H CB 0.951 30.721 29.762 0.013 0.000 1.593 205 H HN 0.212 nan 8.280 nan 0.000 0.580 206 S N 0.155 115.933 115.700 0.130 0.000 2.579 206 S HA 0.325 4.783 4.470 -0.020 0.000 0.272 206 S C -0.942 173.702 174.600 0.073 0.000 1.141 206 S CA -0.944 57.307 58.200 0.086 0.000 0.843 206 S CB 2.310 65.551 63.200 0.068 0.000 1.122 206 S HN 0.185 nan 8.310 nan 0.000 0.468 207 Q N 1.396 121.230 119.800 0.057 0.000 2.295 207 Q HA 0.482 4.810 4.340 -0.020 0.000 0.259 207 Q C -0.876 175.152 176.000 0.046 0.000 0.976 207 Q CA 0.306 56.142 55.803 0.055 0.000 0.923 207 Q CB 0.773 29.540 28.738 0.049 0.000 1.185 207 Q HN 0.472 nan 8.270 nan 0.000 0.410 208 I N 5.108 125.707 120.570 0.048 0.000 2.466 208 I HA 0.293 4.451 4.170 -0.020 0.000 0.279 208 I C -2.397 173.737 176.117 0.028 0.000 1.033 208 I CA -2.450 58.865 61.300 0.024 0.000 1.123 208 I CB 1.709 39.716 38.000 0.011 0.000 1.237 208 I HN 0.284 nan 8.210 nan 0.000 0.460 209 P HA 0.187 nan 4.420 nan 0.000 0.276 209 P C -0.436 176.861 177.300 -0.005 0.000 1.230 209 P CA 0.074 63.190 63.100 0.027 0.000 0.776 209 P CB 1.042 32.713 31.700 -0.048 0.000 0.888 210 T N 1.879 116.454 114.554 0.034 0.000 2.894 210 T HA 0.308 4.646 4.350 -0.020 0.000 0.309 210 T C -0.941 173.787 174.700 0.046 0.000 1.208 210 T CA -0.912 61.190 62.100 0.002 0.000 1.016 210 T CB 0.892 69.743 68.868 -0.028 0.000 1.192 210 T HN 0.153 nan 8.240 nan 0.000 0.491 211 K N 1.796 122.207 120.400 0.017 0.000 2.326 211 K HA 0.506 4.814 4.320 -0.020 0.000 0.275 211 K C -0.168 176.453 176.600 0.035 0.000 1.018 211 K CA -0.308 56.005 56.287 0.042 0.000 0.962 211 K CB 1.123 33.633 32.500 0.016 0.000 0.953 211 K HN 0.519 nan 8.250 nan 0.000 0.475 212 T N -0.369 114.217 114.554 0.054 0.000 2.912 212 T HA 0.385 4.723 4.350 -0.020 0.000 0.299 212 T C 0.537 175.256 174.700 0.031 0.000 1.052 212 T CA -0.711 61.405 62.100 0.027 0.000 0.996 212 T CB 1.432 70.312 68.868 0.020 0.000 1.070 212 T HN 0.602 nan 8.240 nan 0.000 0.465 213 G N 1.529 110.339 108.800 0.017 0.000 3.233 213 G HA2 0.396 4.344 3.960 -0.020 0.000 0.227 213 G HA3 0.396 4.344 3.960 -0.020 0.000 0.227 213 G C 1.335 176.241 174.900 0.009 0.000 1.175 213 G CA 0.449 45.559 45.100 0.016 0.000 0.781 213 G HN 0.967 nan 8.290 nan 0.000 0.542 214 A N 0.567 123.391 122.820 0.007 0.000 2.066 214 A HA 0.402 4.710 4.320 -0.020 0.000 0.218 214 A C 2.597 180.174 177.584 -0.011 0.000 1.157 214 A CA 1.765 53.800 52.037 -0.002 0.000 0.670 214 A CB -0.225 18.773 19.000 -0.002 0.000 0.804 214 A HN 0.520 nan 8.150 nan 0.000 0.453 215 A N -0.024 122.791 122.820 -0.008 0.000 1.855 215 A HA 0.302 4.610 4.320 -0.020 0.000 0.213 215 A C 2.487 180.064 177.584 -0.012 0.000 1.195 215 A CA 1.584 53.612 52.037 -0.016 0.000 0.610 215 A CB -1.093 17.900 19.000 -0.013 0.000 0.837 215 A HN 0.993 nan 8.150 nan 0.000 0.444 216 A N -0.006 122.813 122.820 -0.001 0.000 1.978 216 A HA 0.124 4.432 4.320 -0.020 0.000 0.220 216 A C 2.352 179.934 177.584 -0.004 0.000 1.170 216 A CA 2.014 54.051 52.037 -0.000 0.000 0.636 216 A CB -0.893 18.112 19.000 0.007 0.000 0.810 216 A HN 1.114 nan 8.150 nan 0.000 0.448 217 A N -0.692 122.127 122.820 -0.002 0.000 2.172 217 A HA 0.126 4.434 4.320 -0.020 0.000 0.216 217 A C 1.976 179.557 177.584 -0.005 0.000 1.154 217 A CA 1.287 53.323 52.037 -0.001 0.000 0.701 217 A CB -0.637 18.365 19.000 0.004 0.000 0.789 217 A HN 0.358 nan 8.150 nan 0.000 0.465 218 V N -0.162 119.744 119.914 -0.014 0.000 2.720 218 V HA -0.187 3.921 4.120 -0.020 0.000 0.256 218 V C 2.689 178.770 176.094 -0.022 0.000 1.082 218 V CA 1.652 63.939 62.300 -0.021 0.000 1.101 218 V CB -1.125 30.678 31.823 -0.035 0.000 0.693 218 V HN 0.625 nan 8.190 nan 0.000 0.479 219 G N -0.141 108.648 108.800 -0.018 0.000 2.462 219 G HA2 -0.213 3.735 3.960 -0.020 0.000 0.220 219 G HA3 -0.213 3.735 3.960 -0.020 0.000 0.220 219 G C 1.520 176.411 174.900 -0.014 0.000 1.121 219 G CA 0.698 45.788 45.100 -0.018 0.000 0.758 219 G HN 0.501 nan 8.290 nan 0.000 0.559 220 L N 0.413 121.631 121.223 -0.010 0.000 2.131 220 L HA -0.059 4.269 4.340 -0.020 0.000 0.210 220 L C 2.718 179.581 176.870 -0.010 0.000 1.092 220 L CA 1.207 56.042 54.840 -0.008 0.000 0.759 220 L CB -0.196 41.861 42.059 -0.003 0.000 0.903 220 L HN 0.328 nan 8.230 nan 0.000 0.435 221 V N -4.780 115.127 119.914 -0.011 0.000 3.645 221 V HA 0.232 4.340 4.120 -0.020 0.000 0.275 221 V C 0.791 176.871 176.094 -0.023 0.000 1.356 221 V CA -0.095 62.198 62.300 -0.013 0.000 1.051 221 V CB 0.452 32.274 31.823 -0.002 0.000 0.828 221 V HN 0.181 nan 8.190 nan 0.000 0.441 222 L N 1.136 122.343 121.223 -0.027 0.000 2.502 222 L HA 0.449 4.777 4.340 -0.020 0.000 0.249 222 L C -2.024 174.826 176.870 -0.033 0.000 1.446 222 L CA -1.282 53.537 54.840 -0.035 0.000 0.887 222 L CB 1.879 43.912 42.059 -0.044 0.000 1.126 222 L HN 0.023 nan 8.230 nan 0.000 0.509 223 P HA -0.230 nan 4.420 nan 0.000 0.218 223 P C 1.395 178.680 177.300 -0.026 0.000 1.146 223 P CA 1.101 64.187 63.100 -0.023 0.000 0.813 223 P CB 0.186 31.874 31.700 -0.020 0.000 0.778 224 E N -0.037 120.145 120.200 -0.031 0.000 2.333 224 E HA -0.150 4.188 4.350 -0.020 0.000 0.198 224 E C 1.354 177.931 176.600 -0.038 0.000 1.007 224 E CA 1.069 57.449 56.400 -0.033 0.000 0.845 224 E CB -0.976 28.701 29.700 -0.038 0.000 0.766 224 E HN 0.342 nan 8.360 nan 0.000 0.507 225 L N 1.044 122.242 121.223 -0.041 0.000 2.728 225 L HA 0.182 4.510 4.340 -0.020 0.000 0.238 225 L C 0.639 177.490 176.870 -0.032 0.000 1.143 225 L CA -0.574 54.239 54.840 -0.045 0.000 0.937 225 L CB -0.106 41.917 42.059 -0.061 0.000 1.225 225 L HN -0.047 nan 8.230 nan 0.000 0.507 226 N N 1.149 119.835 118.700 -0.024 0.000 2.412 226 N HA 0.056 4.783 4.740 -0.020 0.000 0.258 226 N C 1.317 176.820 175.510 -0.012 0.000 1.236 226 N CA 1.426 54.466 53.050 -0.017 0.000 0.882 226 N CB 0.775 39.254 38.487 -0.013 0.000 1.066 226 N HN 0.301 nan 8.380 nan 0.000 0.465 227 G N 3.123 111.918 108.800 -0.008 0.000 2.196 227 G HA2 -0.347 3.601 3.960 -0.020 0.000 0.268 227 G HA3 -0.347 3.601 3.960 -0.020 0.000 0.268 227 G C 0.905 175.803 174.900 -0.003 0.000 0.975 227 G CA 0.814 45.912 45.100 -0.003 0.000 0.648 227 G HN 0.668 nan 8.290 nan 0.000 0.538 228 K N -0.709 119.685 120.400 -0.010 0.000 2.379 228 K HA 0.391 4.699 4.320 -0.020 0.000 0.194 228 K C 0.726 177.322 176.600 -0.006 0.000 1.031 228 K CA 0.350 56.632 56.287 -0.009 0.000 1.037 228 K CB 0.314 32.800 32.500 -0.023 0.000 0.824 228 K HN 0.409 nan 8.250 nan 0.000 0.516 229 L N 0.441 121.659 121.223 -0.009 0.000 2.401 229 L HA 0.424 4.752 4.340 -0.020 0.000 0.266 229 L C -0.914 175.958 176.870 0.003 0.000 0.991 229 L CA -0.922 53.914 54.840 -0.007 0.000 0.818 229 L CB 1.949 43.993 42.059 -0.025 0.000 1.321 229 L HN -0.141 nan 8.230 nan 0.000 0.413 230 D N -0.012 120.394 120.400 0.010 0.000 2.643 230 D HA 0.847 5.475 4.640 -0.020 0.000 0.283 230 D C -0.680 175.631 176.300 0.018 0.000 1.242 230 D CA 0.275 54.289 54.000 0.023 0.000 0.863 230 D CB 2.746 43.569 40.800 0.038 0.000 1.382 230 D HN 0.753 nan 8.370 nan 0.000 0.444 231 G N -0.887 107.941 108.800 0.046 0.000 2.333 231 G HA2 0.495 4.443 3.960 -0.020 0.000 0.288 231 G HA3 0.495 4.443 3.960 -0.020 0.000 0.288 231 G C -2.000 172.967 174.900 0.113 0.000 1.286 231 G CA -0.095 45.008 45.100 0.006 0.000 0.865 231 G HN 0.784 nan 8.290 nan 0.000 0.506 232 Y N -2.867 117.438 120.300 0.009 0.000 2.764 232 Y HA 0.883 5.420 4.550 -0.022 0.000 0.331 232 Y C -0.220 175.688 175.900 0.013 0.000 1.280 232 Y CA -1.227 56.875 58.100 0.005 0.000 1.065 232 Y CB 0.907 39.366 38.460 -0.001 0.000 1.319 232 Y HN 1.577 nan 8.280 nan 0.000 0.453 233 A N 1.104 124.067 122.820 0.238 0.000 2.340 233 A HA 0.827 5.135 4.320 -0.020 0.000 0.331 233 A C -1.396 176.308 177.584 0.200 0.000 1.140 233 A CA -0.858 51.259 52.037 0.134 0.000 0.801 233 A CB 0.712 19.741 19.000 0.048 0.000 1.234 233 A HN 0.676 nan 8.150 nan 0.000 0.469 234 I N 2.782 123.436 120.570 0.140 0.000 2.382 234 I HA 0.296 4.454 4.170 -0.020 0.000 0.285 234 I C -0.134 176.045 176.117 0.104 0.000 1.007 234 I CA -0.653 60.723 61.300 0.127 0.000 1.142 234 I CB 1.294 39.366 38.000 0.120 0.000 1.289 234 I HN 0.530 nan 8.210 nan 0.000 0.453 235 R N 5.595 126.148 120.500 0.089 0.000 2.347 235 R HA 0.400 4.728 4.340 -0.020 0.000 0.304 235 R C -0.364 175.997 176.300 0.101 0.000 1.072 235 R CA -0.280 55.882 56.100 0.104 0.000 0.980 235 R CB 1.098 31.449 30.300 0.085 0.000 0.986 235 R HN 0.513 nan 8.270 nan 0.000 0.448 236 V N 0.719 120.687 119.914 0.090 0.000 3.019 236 V HA 0.568 4.676 4.120 -0.020 0.000 0.317 236 V C -2.363 173.772 176.094 0.068 0.000 1.094 236 V CA -2.779 59.562 62.300 0.069 0.000 1.000 236 V CB 2.246 34.089 31.823 0.032 0.000 1.060 236 V HN 0.442 nan 8.190 nan 0.000 0.443 237 P HA 0.226 nan 4.420 nan 0.000 0.231 237 P C -0.298 176.972 177.300 -0.051 0.000 1.756 237 P CA 0.481 63.668 63.100 0.145 0.000 0.990 237 P CB -0.727 31.042 31.700 0.115 0.000 1.973 238 T N -3.084 111.255 114.554 -0.357 0.000 2.906 238 T HA 0.416 4.754 4.350 -0.020 0.000 0.295 238 T C 0.642 174.825 174.700 -0.862 0.000 1.061 238 T CA -0.775 61.071 62.100 -0.423 0.000 1.000 238 T CB 1.432 70.160 68.868 -0.233 0.000 1.103 238 T HN -0.016 nan 8.240 nan 0.000 0.486 239 I N 0.560 120.803 120.570 -0.545 0.000 2.716 239 I HA 0.219 4.377 4.170 -0.020 0.000 0.259 239 I C 0.171 176.107 176.117 -0.302 0.000 1.172 239 I CA 0.683 61.713 61.300 -0.450 0.000 1.478 239 I CB 0.010 37.943 38.000 -0.111 0.000 1.104 239 I HN 0.752 nan 8.210 nan 0.000 0.439 240 N N -0.856 117.684 118.700 -0.267 0.000 3.043 240 N HA 0.399 5.127 4.740 -0.020 0.000 0.243 240 N C -1.555 173.845 175.510 -0.182 0.000 1.347 240 N CA 0.171 53.105 53.050 -0.193 0.000 0.896 240 N CB 1.717 40.097 38.487 -0.178 0.000 1.501 240 N HN -0.150 nan 8.380 nan 0.000 0.504 241 V N -0.150 119.652 119.914 -0.187 0.000 3.337 241 V HA -0.022 4.086 4.120 -0.020 0.000 0.480 241 V C -0.790 175.131 176.094 -0.287 0.000 0.682 241 V CA 0.063 62.256 62.300 -0.179 0.000 2.024 241 V CB -1.425 30.375 31.823 -0.038 0.000 2.475 241 V HN 0.826 nan 8.190 nan 0.000 0.501 242 S N 3.183 118.618 115.700 -0.442 0.000 2.638 242 S HA 0.919 5.376 4.470 -0.020 0.000 0.274 242 S C -0.650 173.756 174.600 -0.324 0.000 1.157 242 S CA -0.377 57.493 58.200 -0.549 0.000 0.826 242 S CB 2.683 65.177 63.200 -1.176 0.000 1.139 242 S HN 1.192 nan 8.310 nan 0.000 0.474 243 I N 1.085 121.549 120.570 -0.178 0.000 2.686 243 I HA 0.616 4.774 4.170 -0.020 0.000 0.295 243 I C -1.653 174.449 176.117 -0.025 0.000 1.114 243 I CA -0.843 60.338 61.300 -0.197 0.000 1.038 243 I CB 1.568 39.103 38.000 -0.776 0.000 1.238 243 I HN 0.410 nan 8.210 nan 0.000 0.420 244 V N 6.247 126.159 119.914 -0.004 0.000 2.407 244 V HA 0.319 4.427 4.120 -0.020 0.000 0.278 244 V C -0.438 175.577 176.094 -0.132 0.000 1.037 244 V CA -0.300 61.980 62.300 -0.033 0.000 0.900 244 V CB 1.373 33.156 31.823 -0.066 0.000 0.983 244 V HN 0.612 nan 8.190 nan 0.000 0.459 245 D N 5.264 125.592 120.400 -0.119 0.000 2.460 245 D HA 0.285 4.912 4.640 -0.020 0.000 0.232 245 D C -1.111 175.144 176.300 -0.074 0.000 1.079 245 D CA -0.423 53.503 54.000 -0.124 0.000 0.864 245 D CB 1.657 42.373 40.800 -0.141 0.000 1.048 245 D HN 0.314 nan 8.370 nan 0.000 0.523 246 L N 2.907 124.118 121.223 -0.021 0.000 2.296 246 L HA 0.434 4.762 4.340 -0.020 0.000 0.286 246 L C -0.677 176.246 176.870 0.088 0.000 1.023 246 L CA -0.303 54.565 54.840 0.047 0.000 0.812 246 L CB 1.631 43.752 42.059 0.103 0.000 1.223 246 L HN 0.142 nan 8.230 nan 0.000 0.421 247 S N 5.539 121.280 115.700 0.068 0.000 2.451 247 S HA 0.790 5.248 4.470 -0.020 0.000 0.301 247 S C -0.878 173.813 174.600 0.152 0.000 1.116 247 S CA -0.325 57.899 58.200 0.039 0.000 1.093 247 S CB 0.637 63.830 63.200 -0.012 0.000 1.017 247 S HN 0.475 nan 8.310 nan 0.000 0.482 248 F N 0.408 120.351 119.950 -0.011 0.000 2.631 248 F HA 0.678 5.192 4.527 -0.021 0.000 0.308 248 F C -1.348 174.450 175.800 -0.004 0.000 1.097 248 F CA -1.394 56.602 58.000 -0.008 0.000 0.952 248 F CB 0.685 39.680 39.000 -0.008 0.000 1.307 248 F HN 0.320 nan 8.300 nan 0.000 0.450 249 I N 3.316 123.996 120.570 0.184 0.000 2.322 249 I HA 0.474 4.631 4.170 -0.020 0.000 0.292 249 I C 0.511 176.768 176.117 0.234 0.000 1.060 249 I CA -0.521 60.836 61.300 0.094 0.000 1.309 249 I CB 0.887 38.931 38.000 0.074 0.000 1.415 249 I HN 0.890 nan 8.210 nan 0.000 0.492 250 A N 6.722 129.623 122.820 0.136 0.000 2.351 250 A HA 0.281 4.589 4.320 -0.020 0.000 0.257 250 A C 1.038 178.694 177.584 0.120 0.000 1.087 250 A CA -0.359 51.815 52.037 0.229 0.000 0.798 250 A CB 0.485 19.578 19.000 0.155 0.000 1.033 250 A HN 0.805 nan 8.150 nan 0.000 0.488 251 K N -0.006 120.460 120.400 0.110 0.000 2.296 251 K HA -0.024 4.284 4.320 -0.020 0.000 0.200 251 K C 0.785 177.411 176.600 0.044 0.000 1.048 251 K CA 1.110 57.434 56.287 0.061 0.000 0.966 251 K CB 0.040 32.567 32.500 0.046 0.000 0.754 251 K HN 0.819 nan 8.250 nan 0.000 0.466 252 R N -0.298 120.231 120.500 0.048 0.000 2.885 252 R HA 0.338 4.666 4.340 -0.020 0.000 0.260 252 R C -1.507 174.810 176.300 0.029 0.000 1.107 252 R CA -0.948 55.171 56.100 0.031 0.000 0.978 252 R CB 0.529 30.845 30.300 0.027 0.000 1.227 252 R HN -0.288 nan 8.270 nan 0.000 0.473 253 D N 0.126 120.536 120.400 0.018 0.000 2.302 253 D HA 0.360 4.988 4.640 -0.020 0.000 0.248 253 D C -0.580 175.729 176.300 0.015 0.000 1.094 253 D CA 0.584 54.591 54.000 0.010 0.000 0.897 253 D CB 1.682 42.485 40.800 0.005 0.000 1.200 253 D HN 0.513 nan 8.370 nan 0.000 0.429 254 T N -0.353 114.207 114.554 0.010 0.000 2.778 254 T HA 0.730 5.068 4.350 -0.020 0.000 0.293 254 T C -1.114 173.592 174.700 0.010 0.000 1.144 254 T CA -0.594 61.517 62.100 0.017 0.000 1.010 254 T CB 1.197 70.086 68.868 0.034 0.000 1.325 254 T HN 0.400 nan 8.240 nan 0.000 0.515 255 T N -0.672 113.894 114.554 0.019 0.000 2.916 255 T HA 0.734 5.072 4.350 -0.020 0.000 0.292 255 T C 1.516 176.237 174.700 0.035 0.000 1.055 255 T CA -0.127 61.985 62.100 0.020 0.000 1.009 255 T CB 1.218 70.100 68.868 0.023 0.000 1.118 255 T HN 0.795 nan 8.240 nan 0.000 0.497 256 A N 1.250 124.091 122.820 0.036 0.000 1.892 256 A HA 0.104 4.412 4.320 -0.020 0.000 0.218 256 A C 2.583 180.221 177.584 0.089 0.000 1.188 256 A CA 2.344 54.418 52.037 0.062 0.000 0.631 256 A CB -1.583 17.447 19.000 0.050 0.000 0.822 256 A HN 1.380 nan 8.150 nan 0.000 0.447 257 A N -0.704 122.159 122.820 0.071 0.000 1.883 257 A HA -0.225 4.083 4.320 -0.020 0.000 0.217 257 A C 2.078 179.705 177.584 0.072 0.000 1.186 257 A CA 1.902 53.985 52.037 0.076 0.000 0.624 257 A CB -0.576 18.458 19.000 0.055 0.000 0.822 257 A HN 0.677 nan 8.150 nan 0.000 0.444 258 E N -0.309 119.924 120.200 0.053 0.000 2.072 258 E HA -0.123 4.215 4.350 -0.020 0.000 0.191 258 E C 1.948 178.575 176.600 0.046 0.000 0.985 258 E CA 1.328 57.753 56.400 0.041 0.000 0.801 258 E CB -0.114 29.605 29.700 0.031 0.000 0.750 258 E HN 0.333 nan 8.360 nan 0.000 0.452 259 V N 2.132 122.088 119.914 0.070 0.000 2.332 259 V HA -0.287 3.821 4.120 -0.020 0.000 0.248 259 V C 1.971 178.099 176.094 0.057 0.000 1.055 259 V CA 1.931 64.277 62.300 0.078 0.000 1.038 259 V CB -0.579 31.323 31.823 0.132 0.000 0.651 259 V HN 0.309 nan 8.190 nan 0.000 0.450 260 N N 0.404 119.195 118.700 0.151 0.000 2.171 260 N HA -0.049 4.679 4.740 -0.020 0.000 0.184 260 N C 1.912 177.495 175.510 0.122 0.000 1.021 260 N CA 1.533 54.740 53.050 0.263 0.000 0.854 260 N CB -0.581 38.143 38.487 0.395 0.000 0.994 260 N HN 0.471 nan 8.380 nan 0.000 0.426 261 A N 1.558 124.408 122.820 0.050 0.000 1.883 261 A HA -0.097 4.211 4.320 -0.020 0.000 0.217 261 A C 2.300 179.832 177.584 -0.086 0.000 1.186 261 A CA 1.035 53.053 52.037 -0.032 0.000 0.624 261 A CB -0.814 18.180 19.000 -0.011 0.000 0.822 261 A HN 0.224 nan 8.150 nan 0.000 0.444 262 I N -0.786 119.742 120.570 -0.070 0.000 2.264 262 I HA -0.298 3.860 4.170 -0.020 0.000 0.248 262 I C 2.554 178.578 176.117 -0.155 0.000 1.111 262 I CA 1.232 62.475 61.300 -0.094 0.000 1.382 262 I CB -0.286 37.671 38.000 -0.071 0.000 1.060 262 I HN 0.302 nan 8.210 nan 0.000 0.418 263 M N -0.013 119.445 119.600 -0.236 0.000 2.236 263 M HA -0.134 4.334 4.480 -0.020 0.000 0.266 263 M C 2.263 178.433 176.300 -0.216 0.000 1.070 263 M CA 1.458 56.562 55.300 -0.326 0.000 1.137 263 M CB -0.995 31.079 32.600 -0.877 0.000 1.378 263 M HN 0.137 nan 8.290 nan 0.000 0.426 264 K N 0.604 120.785 120.400 -0.366 0.000 2.026 264 K HA -0.211 4.097 4.320 -0.020 0.000 0.208 264 K C 1.968 178.386 176.600 -0.303 0.000 1.048 264 K CA 1.678 57.565 56.287 -0.666 0.000 0.929 264 K CB -0.078 31.877 32.500 -0.908 0.000 0.713 264 K HN 0.315 nan 8.250 nan 0.000 0.439 265 E N -0.140 119.935 120.200 -0.207 0.000 2.085 265 E HA -0.230 4.108 4.350 -0.020 0.000 0.194 265 E C 1.752 178.297 176.600 -0.092 0.000 0.994 265 E CA 1.200 57.526 56.400 -0.123 0.000 0.801 265 E CB -0.143 29.501 29.700 -0.095 0.000 0.743 265 E HN 0.435 nan 8.360 nan 0.000 0.453 266 A N 0.814 123.577 122.820 -0.095 0.000 1.933 266 A HA -0.190 4.117 4.320 -0.020 0.000 0.218 266 A C 2.329 179.895 177.584 -0.030 0.000 1.175 266 A CA 2.061 54.061 52.037 -0.061 0.000 0.628 266 A CB -0.706 18.253 19.000 -0.070 0.000 0.814 266 A HN 0.454 nan 8.150 nan 0.000 0.444 267 S N -0.389 115.295 115.700 -0.026 0.000 2.406 267 S HA -0.093 4.365 4.470 -0.020 0.000 0.228 267 S C 1.469 176.083 174.600 0.022 0.000 1.020 267 S CA 1.299 59.520 58.200 0.035 0.000 0.965 267 S CB -0.325 62.942 63.200 0.112 0.000 0.798 267 S HN 0.640 nan 8.310 nan 0.000 0.488 268 E N 0.731 120.920 120.200 -0.019 0.000 2.478 268 E HA 0.231 4.569 4.350 -0.020 0.000 0.194 268 E C 1.359 177.955 176.600 -0.008 0.000 1.045 268 E CA 0.393 56.785 56.400 -0.014 0.000 0.868 268 E CB 0.231 29.907 29.700 -0.041 0.000 0.885 268 E HN 0.705 nan 8.360 nan 0.000 0.505 269 G N 0.236 109.030 108.800 -0.010 0.000 2.665 269 G HA2 0.273 4.221 3.960 -0.020 0.000 0.204 269 G HA3 0.273 4.221 3.960 -0.020 0.000 0.204 269 G C 1.243 176.143 174.900 0.000 0.000 1.883 269 G CA 0.231 45.326 45.100 -0.007 0.000 0.734 269 G HN 0.169 nan 8.290 nan 0.000 0.811 270 A N 0.068 122.883 122.820 -0.008 0.000 1.903 270 A HA 0.018 4.326 4.320 -0.020 0.000 0.219 270 A C 2.080 179.669 177.584 0.009 0.000 1.191 270 A CA 1.700 53.733 52.037 -0.006 0.000 0.638 270 A CB -0.652 18.336 19.000 -0.019 0.000 0.823 270 A HN 0.351 nan 8.150 nan 0.000 0.451 271 L N -0.838 120.393 121.223 0.014 0.000 2.741 271 L HA 0.160 4.488 4.340 -0.020 0.000 0.237 271 L C 0.692 177.595 176.870 0.054 0.000 1.178 271 L CA -0.342 54.518 54.840 0.033 0.000 0.973 271 L CB -0.015 42.060 42.059 0.028 0.000 1.255 271 L HN 0.243 nan 8.230 nan 0.000 0.498 272 K N 0.867 121.295 120.400 0.047 0.000 2.491 272 K HA 0.135 4.443 4.320 -0.020 0.000 0.279 272 K C 1.230 177.874 176.600 0.072 0.000 1.026 272 K CA 1.206 57.527 56.287 0.057 0.000 1.070 272 K CB 0.293 32.818 32.500 0.042 0.000 0.887 272 K HN 0.295 nan 8.250 nan 0.000 0.481 273 G N 3.638 112.488 108.800 0.083 0.000 2.490 273 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.214 273 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.214 273 G C 0.723 175.685 174.900 0.102 0.000 1.151 273 G CA 0.244 45.396 45.100 0.087 0.000 0.684 273 G HN 0.568 nan 8.290 nan 0.000 0.518 274 I N 0.612 121.247 120.570 0.109 0.000 2.494 274 I HA 0.391 4.549 4.170 -0.020 0.000 0.250 274 I C 0.907 177.097 176.117 0.121 0.000 1.112 274 I CA 0.627 61.997 61.300 0.116 0.000 1.438 274 I CB 0.160 38.232 38.000 0.120 0.000 1.111 274 I HN 0.276 nan 8.210 nan 0.000 0.431 275 L N 0.994 122.288 121.223 0.118 0.000 2.305 275 L HA 0.730 5.058 4.340 -0.020 0.000 0.284 275 L C 0.172 177.148 176.870 0.176 0.000 1.013 275 L CA -0.285 54.639 54.840 0.139 0.000 0.819 275 L CB 0.690 42.814 42.059 0.108 0.000 1.227 275 L HN 0.061 nan 8.230 nan 0.000 0.417 276 G N 3.323 112.258 108.800 0.224 0.000 2.511 276 G HA2 0.423 4.371 3.960 -0.020 0.000 0.316 276 G HA3 0.423 4.371 3.960 -0.020 0.000 0.316 276 G C -2.009 173.113 174.900 0.371 0.000 1.210 276 G CA -0.359 44.903 45.100 0.271 0.000 0.969 276 G HN 0.623 nan 8.290 nan 0.000 0.492 277 Y N 0.399 120.840 120.300 0.235 0.000 2.361 277 Y HA 0.503 5.042 4.550 -0.018 0.000 0.328 277 Y C -0.801 175.251 175.900 0.253 0.000 1.044 277 Y CA -1.132 57.138 58.100 0.283 0.000 1.085 277 Y CB 1.827 40.422 38.460 0.225 0.000 1.194 277 Y HN 0.614 nan 8.280 nan 0.000 0.438 278 N N 3.809 122.410 118.700 -0.165 0.000 2.342 278 N HA 0.313 5.040 4.740 -0.020 0.000 0.293 278 N C -0.416 174.925 175.510 -0.282 0.000 1.026 278 N CA -0.330 52.670 53.050 -0.083 0.000 0.857 278 N CB 1.526 40.108 38.487 0.159 0.000 1.256 278 N HN 0.786 nan 8.380 nan 0.000 0.484 279 E N 1.340 121.474 120.200 -0.110 0.000 2.511 279 E HA 0.269 4.607 4.350 -0.020 0.000 0.209 279 E C -0.209 176.395 176.600 0.007 0.000 0.986 279 E CA -0.384 55.988 56.400 -0.047 0.000 0.974 279 E CB 0.711 30.446 29.700 0.058 0.000 1.030 279 E HN 0.632 nan 8.360 nan 0.000 0.490 280 A N 2.852 125.684 122.820 0.019 0.000 2.351 280 A HA 0.276 4.584 4.320 -0.020 0.000 0.257 280 A C -2.213 175.382 177.584 0.017 0.000 1.087 280 A CA -1.182 50.863 52.037 0.013 0.000 0.798 280 A CB -0.078 18.916 19.000 -0.009 0.000 1.033 280 A HN -0.112 nan 8.150 nan 0.000 0.488 281 P HA 0.343 nan 4.420 nan 0.000 0.247 281 P C -0.979 176.314 177.300 -0.013 0.000 1.756 281 P CA 0.361 63.468 63.100 0.011 0.000 1.117 281 P CB -0.162 31.540 31.700 0.005 0.000 1.869 282 L N 2.421 123.640 121.223 -0.008 0.000 2.303 282 L HA 0.707 5.035 4.340 -0.020 0.000 0.266 282 L C 0.827 177.643 176.870 -0.090 0.000 1.011 282 L CA -1.336 53.449 54.840 -0.092 0.000 0.818 282 L CB 2.077 44.020 42.059 -0.194 0.000 1.326 282 L HN 0.041 nan 8.230 nan 0.000 0.435 283 V N -2.641 117.156 119.914 -0.195 0.000 3.181 283 V HA 0.456 4.564 4.120 -0.020 0.000 0.314 283 V C 0.911 176.763 176.094 -0.404 0.000 1.173 283 V CA 0.094 62.260 62.300 -0.224 0.000 1.052 283 V CB 1.434 33.193 31.823 -0.107 0.000 1.123 283 V HN 0.908 nan 8.190 nan 0.000 0.454 284 S N 0.301 115.775 115.700 -0.376 0.000 2.382 284 S HA -0.170 4.288 4.470 -0.020 0.000 0.228 284 S C 1.773 176.276 174.600 -0.161 0.000 1.027 284 S CA 1.908 59.881 58.200 -0.378 0.000 0.991 284 S CB -0.875 62.311 63.200 -0.023 0.000 0.823 284 S HN 0.841 nan 8.310 nan 0.000 0.469 285 I N 1.809 122.286 120.570 -0.154 0.000 2.916 285 I HA -0.114 4.044 4.170 -0.020 0.000 0.267 285 I C 0.920 176.927 176.117 -0.183 0.000 1.263 285 I CA 1.080 62.297 61.300 -0.137 0.000 1.471 285 I CB -0.171 37.752 38.000 -0.129 0.000 1.089 285 I HN 0.176 nan 8.210 nan 0.000 0.468 286 D N 0.327 120.545 120.400 -0.303 0.000 2.348 286 D HA -0.103 4.525 4.640 -0.020 0.000 0.216 286 D C 1.374 177.296 176.300 -0.629 0.000 0.970 286 D CA 1.127 54.841 54.000 -0.477 0.000 0.889 286 D CB 0.040 40.464 40.800 -0.626 0.000 0.912 286 D HN 0.383 nan 8.370 nan 0.000 0.524 287 F N 0.182 120.001 119.950 -0.218 0.000 2.727 287 F HA 0.135 4.647 4.527 -0.025 0.000 0.302 287 F C 0.873 176.661 175.800 -0.021 0.000 1.097 287 F CA -0.698 57.234 58.000 -0.114 0.000 1.330 287 F CB -0.288 38.620 39.000 -0.153 0.000 1.084 287 F HN -0.280 nan 8.300 nan 0.000 0.578 288 N N 0.151 118.881 118.700 0.051 0.000 2.454 288 N HA -0.037 4.691 4.740 -0.020 0.000 0.260 288 N C 0.460 176.043 175.510 0.121 0.000 1.218 288 N CA 0.794 53.876 53.050 0.053 0.000 0.904 288 N CB -0.018 38.434 38.487 -0.059 0.000 1.065 288 N HN 0.241 nan 8.380 nan 0.000 0.462 289 H N 0.171 119.239 119.070 -0.004 0.000 3.415 289 H HA -0.220 4.324 4.556 -0.019 0.000 0.213 289 H C -0.539 174.845 175.328 0.093 0.000 1.091 289 H CA 0.961 56.878 56.048 -0.219 0.000 1.182 289 H CB -1.565 28.002 29.762 -0.326 0.000 1.160 289 H HN 0.602 nan 8.280 nan 0.000 0.319 290 N N 1.217 120.076 118.700 0.264 0.000 2.442 290 N HA 0.060 4.788 4.740 -0.020 0.000 0.265 290 N C -1.616 174.144 175.510 0.417 0.000 1.138 290 N CA -0.874 52.361 53.050 0.308 0.000 0.956 290 N CB 1.155 39.825 38.487 0.305 0.000 1.067 290 N HN 0.191 nan 8.380 nan 0.000 0.474 291 P HA 0.066 nan 4.420 nan 0.000 0.249 291 P C -0.062 177.317 177.300 0.132 0.000 1.229 291 P CA 0.061 63.273 63.100 0.186 0.000 0.788 291 P CB 0.055 31.791 31.700 0.058 0.000 1.072 292 A N 0.337 123.272 122.820 0.192 0.000 2.483 292 A HA 0.200 4.508 4.320 -0.020 0.000 0.238 292 A C 1.657 179.353 177.584 0.187 0.000 1.070 292 A CA 0.126 52.270 52.037 0.179 0.000 0.770 292 A CB -0.019 19.110 19.000 0.214 0.000 1.008 292 A HN 0.064 nan 8.150 nan 0.000 0.497 293 S N -0.093 115.698 115.700 0.152 0.000 2.453 293 S HA 0.115 4.573 4.470 -0.020 0.000 0.231 293 S C 0.724 175.407 174.600 0.140 0.000 1.005 293 S CA 1.288 59.576 58.200 0.147 0.000 0.949 293 S CB -0.114 63.152 63.200 0.110 0.000 0.774 293 S HN 0.915 nan 8.310 nan 0.000 0.510 294 S N 0.245 116.036 115.700 0.153 0.000 2.590 294 S HA 0.355 4.813 4.470 -0.020 0.000 0.286 294 S C -1.350 173.361 174.600 0.185 0.000 1.147 294 S CA -0.567 57.713 58.200 0.133 0.000 0.963 294 S CB 1.398 64.640 63.200 0.071 0.000 1.124 294 S HN 0.022 nan 8.310 nan 0.000 0.458 295 T N 5.107 119.778 114.554 0.196 0.000 2.893 295 T HA 0.353 4.691 4.350 -0.020 0.000 0.324 295 T C -0.476 174.338 174.700 0.190 0.000 1.082 295 T CA -0.262 61.975 62.100 0.228 0.000 0.983 295 T CB -0.092 68.933 68.868 0.262 0.000 1.005 295 T HN 0.523 nan 8.240 nan 0.000 0.475 296 F N 3.459 123.464 119.950 0.091 0.000 2.529 296 F HA 0.315 4.831 4.527 -0.018 0.000 0.365 296 F C 0.328 176.117 175.800 -0.019 0.000 1.102 296 F CA -0.415 57.605 58.000 0.034 0.000 1.271 296 F CB 0.531 39.590 39.000 0.099 0.000 1.120 296 F HN 0.314 nan 8.300 nan 0.000 0.579 297 D N 5.107 124.939 120.400 -0.946 0.000 2.454 297 D HA 0.346 4.974 4.640 -0.020 0.000 0.225 297 D C 0.656 176.362 176.300 -0.990 0.000 1.081 297 D CA 0.061 53.655 54.000 -0.678 0.000 0.864 297 D CB 1.520 42.162 40.800 -0.263 0.000 1.040 297 D HN 0.725 nan 8.370 nan 0.000 0.517 298 A N 2.638 125.016 122.820 -0.738 0.000 2.019 298 A HA -0.155 4.152 4.320 -0.020 0.000 0.219 298 A C 1.963 179.452 177.584 -0.157 0.000 1.164 298 A CA 1.999 53.851 52.037 -0.308 0.000 0.644 298 A CB -0.649 18.278 19.000 -0.121 0.000 0.805 298 A HN 0.619 nan 8.150 nan 0.000 0.449 299 T N -2.338 112.124 114.554 -0.153 0.000 3.072 299 T HA 0.111 4.449 4.350 -0.020 0.000 0.266 299 T C 1.299 175.957 174.700 -0.071 0.000 1.127 299 T CA 1.128 63.191 62.100 -0.063 0.000 1.107 299 T CB -0.311 68.545 68.868 -0.020 0.000 0.910 299 T HN 0.344 nan 8.240 nan 0.000 0.513 300 L N 0.846 121.983 121.223 -0.142 0.000 2.640 300 L HA 0.233 4.561 4.340 -0.020 0.000 0.230 300 L C 0.484 177.293 176.870 -0.103 0.000 1.123 300 L CA -0.220 54.543 54.840 -0.129 0.000 0.900 300 L CB -0.240 41.702 42.059 -0.195 0.000 1.146 300 L HN 0.163 nan 8.230 nan 0.000 0.484 301 T N 1.307 115.818 114.554 -0.072 0.000 2.888 301 T HA 0.217 4.555 4.350 -0.020 0.000 0.301 301 T C 0.027 174.726 174.700 -0.002 0.000 1.001 301 T CA 0.224 62.326 62.100 0.005 0.000 1.147 301 T CB 1.163 70.104 68.868 0.122 0.000 0.931 301 T HN -0.065 nan 8.240 nan 0.000 0.541 302 K N 1.871 122.260 120.400 -0.017 0.000 2.427 302 K HA 0.654 4.962 4.320 -0.020 0.000 0.252 302 K C -1.083 175.485 176.600 -0.054 0.000 0.931 302 K CA -0.787 55.481 56.287 -0.031 0.000 0.793 302 K CB 1.956 34.431 32.500 -0.042 0.000 1.211 302 K HN 0.486 nan 8.250 nan 0.000 0.426 303 V N -0.800 119.086 119.914 -0.047 0.000 2.709 303 V HA 0.856 4.964 4.120 -0.020 0.000 0.308 303 V C -1.174 174.888 176.094 -0.054 0.000 1.062 303 V CA -0.431 61.827 62.300 -0.071 0.000 0.901 303 V CB 1.977 33.764 31.823 -0.061 0.000 1.003 303 V HN 0.608 nan 8.190 nan 0.000 0.425 304 S N 3.878 119.538 115.700 -0.066 0.000 2.721 304 S HA 0.726 5.183 4.470 -0.020 0.000 0.264 304 S C 0.599 175.169 174.600 -0.049 0.000 1.161 304 S CA 0.944 59.115 58.200 -0.048 0.000 1.113 304 S CB 0.500 63.674 63.200 -0.044 0.000 1.079 304 S HN 2.817 nan 8.310 nan 0.000 0.479 305 G N 5.470 114.248 108.800 -0.036 0.000 2.602 305 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.310 305 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.310 305 G C 0.451 175.325 174.900 -0.042 0.000 1.183 305 G CA 0.342 45.424 45.100 -0.031 0.000 0.979 305 G HN 0.677 nan 8.290 nan 0.000 0.545 306 R N -0.169 120.304 120.500 -0.044 0.000 2.427 306 R HA 0.309 4.637 4.340 -0.020 0.000 0.262 306 R C 0.302 176.539 176.300 -0.105 0.000 0.943 306 R CA -0.248 55.821 56.100 -0.052 0.000 1.081 306 R CB 0.067 30.355 30.300 -0.020 0.000 1.166 306 R HN 0.327 nan 8.270 nan 0.000 0.534 307 L N 1.459 122.607 121.223 -0.125 0.000 2.264 307 L HA 0.297 4.625 4.340 -0.020 0.000 0.289 307 L C -0.597 176.108 176.870 -0.276 0.000 1.044 307 L CA -0.553 54.178 54.840 -0.182 0.000 0.807 307 L CB 1.571 43.563 42.059 -0.113 0.000 1.192 307 L HN -0.265 nan 8.230 nan 0.000 0.425 308 V N 5.361 124.962 119.914 -0.520 0.000 2.555 308 V HA 0.504 4.612 4.120 -0.020 0.000 0.302 308 V C -0.144 175.693 176.094 -0.428 0.000 1.038 308 V CA -0.909 61.039 62.300 -0.587 0.000 0.887 308 V CB 1.781 32.944 31.823 -1.100 0.000 0.991 308 V HN 0.652 nan 8.190 nan 0.000 0.434 309 K N 3.432 123.715 120.400 -0.196 0.000 2.323 309 K HA 0.781 5.089 4.320 -0.020 0.000 0.259 309 K C -1.252 175.345 176.600 -0.004 0.000 0.947 309 K CA -0.471 55.766 56.287 -0.084 0.000 0.819 309 K CB 1.936 34.391 32.500 -0.075 0.000 1.109 309 K HN 0.646 nan 8.250 nan 0.000 0.429 310 V N -0.558 119.397 119.914 0.068 0.000 2.841 310 V HA 0.672 4.780 4.120 -0.020 0.000 0.310 310 V C -0.733 175.368 176.094 0.012 0.000 1.090 310 V CA -0.722 61.655 62.300 0.130 0.000 0.930 310 V CB 1.909 33.951 31.823 0.365 0.000 1.014 310 V HN 0.624 nan 8.190 nan 0.000 0.425 311 S N 1.953 117.571 115.700 -0.137 0.000 2.526 311 S HA 0.845 5.303 4.470 -0.020 0.000 0.293 311 S C -0.537 173.855 174.600 -0.346 0.000 1.092 311 S CA -0.503 57.533 58.200 -0.274 0.000 0.980 311 S CB 1.748 64.703 63.200 -0.409 0.000 1.048 311 S HN 1.358 nan 8.310 nan 0.000 0.483 312 S N 1.675 117.187 115.700 -0.313 0.000 2.575 312 S HA 0.633 5.091 4.470 -0.020 0.000 0.278 312 S C -1.766 172.678 174.600 -0.260 0.000 1.139 312 S CA -0.707 57.353 58.200 -0.233 0.000 0.954 312 S CB 0.397 63.596 63.200 -0.001 0.000 1.054 312 S HN 0.613 nan 8.310 nan 0.000 0.483 313 W N 4.070 125.242 121.300 -0.214 0.000 2.251 313 W HA 0.573 5.220 4.660 -0.022 0.000 0.329 313 W C -0.157 176.381 176.519 0.031 0.000 1.234 313 W CA -0.437 56.751 57.345 -0.262 0.000 1.228 313 W CB 0.498 29.393 29.460 -0.942 0.000 1.135 313 W HN 0.690 nan 8.180 nan 0.000 0.576 314 Y N -0.477 119.887 120.300 0.106 0.000 2.479 314 Y HA 0.284 4.825 4.550 -0.014 0.000 0.338 314 Y C -0.656 175.326 175.900 0.136 0.000 1.055 314 Y CA -1.696 56.475 58.100 0.119 0.000 1.023 314 Y CB 1.148 39.658 38.460 0.084 0.000 1.287 314 Y HN 0.283 nan 8.280 nan 0.000 0.447 315 D N 4.193 124.735 120.400 0.236 0.000 2.348 315 D HA -0.044 4.584 4.640 -0.020 0.000 0.259 315 D C 0.578 177.001 176.300 0.205 0.000 1.296 315 D CA 0.121 54.233 54.000 0.188 0.000 0.931 315 D CB 0.482 41.483 40.800 0.335 0.000 1.067 315 D HN 0.860 nan 8.370 nan 0.000 0.503 316 N N 2.686 121.377 118.700 -0.015 0.000 2.635 316 N HA -0.141 4.587 4.740 -0.020 0.000 0.191 316 N C 0.528 176.159 175.510 0.202 0.000 1.155 316 N CA 0.582 53.679 53.050 0.079 0.000 0.927 316 N CB 0.276 38.635 38.487 -0.213 0.000 0.976 316 N HN 0.577 nan 8.380 nan 0.000 0.448 317 E N -0.884 119.488 120.200 0.286 0.000 2.354 317 E HA 0.068 4.406 4.350 -0.020 0.000 0.203 317 E C 1.206 178.048 176.600 0.403 0.000 0.841 317 E CA -0.343 56.271 56.400 0.357 0.000 1.046 317 E CB -0.054 29.914 29.700 0.447 0.000 1.040 317 E HN 0.303 nan 8.360 nan 0.000 0.504 318 W N 1.678 123.070 121.300 0.152 0.000 2.481 318 W HA -0.015 4.637 4.660 -0.014 0.000 0.293 318 W C 1.943 178.498 176.519 0.061 0.000 1.201 318 W CA 1.345 58.704 57.345 0.024 0.000 1.328 318 W CB 0.087 29.541 29.460 -0.010 0.000 1.112 318 W HN 0.120 nan 8.180 nan 0.000 0.546 319 G N 0.877 109.833 108.800 0.260 0.000 2.553 319 G HA2 -0.400 3.548 3.960 -0.020 0.000 0.218 319 G HA3 -0.400 3.548 3.960 -0.020 0.000 0.218 319 G C 1.272 176.235 174.900 0.105 0.000 1.195 319 G CA 1.228 46.427 45.100 0.165 0.000 0.779 319 G HN 0.278 nan 8.290 nan 0.000 0.577 320 F N 1.836 121.812 119.950 0.044 0.000 2.216 320 F HA -0.051 4.464 4.527 -0.020 0.000 0.300 320 F C 2.930 178.677 175.800 -0.088 0.000 1.085 320 F CA 1.667 59.671 58.000 0.006 0.000 1.326 320 F CB -0.124 38.914 39.000 0.063 0.000 1.027 320 F HN 0.152 nan 8.300 nan 0.000 0.497 321 S N 0.039 115.684 115.700 -0.092 0.000 2.371 321 S HA -0.145 4.313 4.470 -0.020 0.000 0.224 321 S C 1.857 176.193 174.600 -0.440 0.000 1.029 321 S CA 0.920 58.953 58.200 -0.278 0.000 0.978 321 S CB -0.393 62.657 63.200 -0.250 0.000 0.833 321 S HN 0.458 nan 8.310 nan 0.000 0.466 322 N N 1.129 119.533 118.700 -0.494 0.000 2.120 322 N HA -0.052 4.676 4.740 -0.020 0.000 0.188 322 N C 1.732 177.004 175.510 -0.397 0.000 1.024 322 N CA 0.858 53.634 53.050 -0.456 0.000 0.852 322 N CB -0.125 38.114 38.487 -0.413 0.000 1.003 322 N HN 0.196 nan 8.380 nan 0.000 0.424 323 R N 0.733 121.021 120.500 -0.353 0.000 2.152 323 R HA 0.045 4.373 4.340 -0.020 0.000 0.232 323 R C 2.052 178.068 176.300 -0.473 0.000 1.117 323 R CA 0.490 56.366 56.100 -0.373 0.000 0.981 323 R CB -0.491 29.661 30.300 -0.247 0.000 0.870 323 R HN 0.358 nan 8.270 nan 0.000 0.451 324 M N 0.291 119.573 119.600 -0.530 0.000 2.213 324 M HA -0.103 4.365 4.480 -0.020 0.000 0.263 324 M C 2.261 178.289 176.300 -0.454 0.000 1.062 324 M CA 1.311 56.317 55.300 -0.489 0.000 1.105 324 M CB -0.602 31.718 32.600 -0.467 0.000 1.385 324 M HN 0.082 nan 8.290 nan 0.000 0.417 325 L N -0.391 120.509 121.223 -0.538 0.000 2.027 325 L HA -0.221 4.107 4.340 -0.020 0.000 0.206 325 L C 2.141 178.623 176.870 -0.647 0.000 1.074 325 L CA 0.988 55.418 54.840 -0.684 0.000 0.745 325 L CB -0.825 40.609 42.059 -1.042 0.000 0.898 325 L HN 0.221 nan 8.230 nan 0.000 0.433 326 D N -0.251 119.760 120.400 -0.648 0.000 2.092 326 D HA -0.170 4.458 4.640 -0.020 0.000 0.193 326 D C 2.173 178.082 176.300 -0.653 0.000 0.994 326 D CA 1.957 55.500 54.000 -0.762 0.000 0.828 326 D CB -0.389 39.574 40.800 -1.396 0.000 0.963 326 D HN 0.245 nan 8.370 nan 0.000 0.450 327 T N 0.772 115.026 114.554 -0.501 0.000 2.821 327 T HA -0.056 4.282 4.350 -0.020 0.000 0.267 327 T C 2.000 176.619 174.700 -0.136 0.000 1.046 327 T CA 1.262 63.264 62.100 -0.163 0.000 1.139 327 T CB -0.247 68.559 68.868 -0.103 0.000 0.871 327 T HN 0.201 nan 8.240 nan 0.000 0.454 328 A N 1.789 124.475 122.820 -0.224 0.000 1.908 328 A HA -0.069 4.239 4.320 -0.020 0.000 0.218 328 A C 2.215 179.711 177.584 -0.148 0.000 1.181 328 A CA 1.121 53.040 52.037 -0.196 0.000 0.627 328 A CB -0.642 18.197 19.000 -0.267 0.000 0.818 328 A HN 0.377 nan 8.150 nan 0.000 0.445 329 I N -0.013 120.463 120.570 -0.156 0.000 2.113 329 I HA -0.258 3.900 4.170 -0.020 0.000 0.238 329 I C 2.977 179.082 176.117 -0.020 0.000 1.070 329 I CA 1.633 62.883 61.300 -0.085 0.000 1.332 329 I CB -1.677 36.290 38.000 -0.055 0.000 1.044 329 I HN 0.367 nan 8.210 nan 0.000 0.402 330 A N 0.450 123.287 122.820 0.027 0.000 2.024 330 A HA -0.208 4.100 4.320 -0.020 0.000 0.220 330 A C 2.305 179.934 177.584 0.075 0.000 1.164 330 A CA 1.474 53.579 52.037 0.113 0.000 0.643 330 A CB -0.780 18.378 19.000 0.263 0.000 0.806 330 A HN 0.412 nan 8.150 nan 0.000 0.451 331 L N -0.565 120.679 121.223 0.035 0.000 2.044 331 L HA 0.079 4.407 4.340 -0.020 0.000 0.205 331 L C 2.627 179.502 176.870 0.008 0.000 1.075 331 L CA 2.109 56.966 54.840 0.029 0.000 0.747 331 L CB -0.782 41.277 42.059 -0.001 0.000 0.903 331 L HN 0.287 nan 8.230 nan 0.000 0.435 332 A N -0.526 122.281 122.820 -0.022 0.000 1.930 332 A HA -0.143 4.164 4.320 -0.020 0.000 0.217 332 A C 1.785 179.361 177.584 -0.014 0.000 1.175 332 A CA 1.637 53.656 52.037 -0.031 0.000 0.627 332 A CB -0.651 18.315 19.000 -0.057 0.000 0.815 332 A HN 0.607 nan 8.150 nan 0.000 0.443 333 N N 0.381 119.080 118.700 -0.001 0.000 2.370 333 N HA 0.217 4.945 4.740 -0.020 0.000 0.198 333 N C 0.261 175.779 175.510 0.013 0.000 1.156 333 N CA 0.657 53.712 53.050 0.007 0.000 0.839 333 N CB -0.088 38.409 38.487 0.016 0.000 0.989 333 N HN 0.439 nan 8.380 nan 0.000 0.468 334 A N 1.172 124.000 122.820 0.014 0.000 2.492 334 A HA 0.414 4.722 4.320 -0.020 0.000 0.254 334 A C 0.671 178.247 177.584 -0.013 0.000 1.091 334 A CA 0.260 52.304 52.037 0.012 0.000 0.768 334 A CB 0.086 19.097 19.000 0.018 0.000 1.028 334 A HN 0.325 nan 8.150 nan 0.000 0.498 335 K N 0.000 120.391 120.400 -0.016 0.000 2.780 335 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 335 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 335 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543