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 1khe_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLSAKVVQGS LDSLPQAVRE FLENNAELCQ PDHIHICDGS EEENGRLLGQ DATA SEQUENCE XEEEGILRRL KKYDNCWLAL TDPRDVARIE SKTVIVTQEQ RDTVPIPKTG DATA SEQUENCE LSQLGRWXSE EDFEKAFNAR FPGCXKGRTX YVIPFSXGPL GSPLSKIGIE DATA SEQUENCE LTDSPYVVAS XRIXTRXGTP VLEALGDGEF VKCLHSVGCP LPLQKPLVNN DATA SEQUENCE WPCNPELTLI AHLPDRREII SFGSGYGGNS LLGKKCFALR XASRLAKEEG DATA SEQUENCE WLAEHXLVLG ITNPEGEKKY LAAAFPSACG KTNLAXXNPS LPGWKVECVG DATA SEQUENCE DDIAWXKFDA QGHLRAINPE NGFFGVAPGT SVKTNPNAIK TIQKNTIFTN DATA SEQUENCE VAETSDGGVY WEGIDEPLAS GVTITSWKNK EWSSEDGEPC AHPNSRFCTP DATA SEQUENCE ASQCPIIDAA WESPEGVPIE GIIFGGRRPA GVPLVYEALS WQHGVFVGAA DATA SEQUENCE XRSEAXXXXX XXXKIIXHDP FAXRPFFGYN FGKYLAHWLS XAQHPAAKLP DATA SEQUENCE KIFHVNWFRK DKEGKFLWPG FGENSRVLEW XFNRIDGXXS TKLTPIGYIP DATA SEQUENCE KEDALNLKGL GHINXXELFS ISKEFWDKEV EDIEKYLVDQ VNADLPCEIE DATA SEQUENCE REILALKQRI SQ 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.501 175.510 -0.015 0.000 1.280 10 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 11 L N 2.407 123.622 121.223 -0.013 0.000 2.221 11 L HA 0.206 4.545 4.340 -0.002 0.000 0.202 11 L C 2.123 178.984 176.870 -0.015 0.000 1.074 11 L CA 1.645 56.474 54.840 -0.017 0.000 0.795 11 L CB -0.404 41.648 42.059 -0.012 0.000 0.960 11 L HN 0.347 nan 8.230 nan 0.000 0.458 12 S N 0.154 115.849 115.700 -0.008 0.000 2.407 12 S HA -0.300 4.168 4.470 -0.002 0.000 0.235 12 S C 2.096 176.694 174.600 -0.004 0.000 1.036 12 S CA 1.149 59.346 58.200 -0.005 0.000 1.013 12 S CB -1.183 62.015 63.200 -0.003 0.000 0.820 12 S HN 0.488 nan 8.310 nan 0.000 0.476 13 A N 1.867 124.683 122.820 -0.008 0.000 2.024 13 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 13 A C 2.158 179.744 177.584 0.003 0.000 1.164 13 A CA 1.516 53.551 52.037 -0.004 0.000 0.643 13 A CB -0.461 18.532 19.000 -0.011 0.000 0.806 13 A HN 0.631 nan 8.150 nan 0.000 0.451 14 K N -0.562 119.831 120.400 -0.012 0.000 2.404 14 K HA 0.194 4.513 4.320 -0.002 0.000 0.194 14 K C -0.387 176.242 176.600 0.049 0.000 1.023 14 K CA -0.146 56.131 56.287 -0.017 0.000 1.094 14 K CB 0.448 32.896 32.500 -0.086 0.000 0.841 14 K HN 0.246 nan 8.250 nan 0.000 0.523 15 V N 2.716 122.646 119.914 0.027 0.000 2.439 15 V HA -0.029 4.090 4.120 -0.002 0.000 0.271 15 V C 1.129 177.233 176.094 0.017 0.000 1.040 15 V CA 0.021 62.330 62.300 0.015 0.000 1.002 15 V CB 1.045 32.864 31.823 -0.007 0.000 1.000 15 V HN 0.102 nan 8.190 nan 0.000 0.477 16 V N 1.855 121.774 119.914 0.007 0.000 3.621 16 V HA 0.362 4.481 4.120 -0.002 0.000 0.285 16 V C 0.365 176.398 176.094 -0.102 0.000 1.346 16 V CA 0.383 62.668 62.300 -0.024 0.000 1.104 16 V CB -0.190 31.614 31.823 -0.031 0.000 0.913 16 V HN 0.843 nan 8.190 nan 0.000 0.432 17 Q N 0.091 119.789 119.800 -0.170 0.000 2.313 17 Q HA 0.537 4.876 4.340 -0.002 0.000 0.260 17 Q C -0.085 175.804 176.000 -0.185 0.000 0.972 17 Q CA 0.317 55.962 55.803 -0.264 0.000 0.886 17 Q CB 1.756 30.122 28.738 -0.619 0.000 1.373 17 Q HN 0.920 nan 8.270 nan 0.000 0.416 18 G N 1.741 110.471 108.800 -0.116 0.000 2.681 18 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.220 18 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.220 18 G C -0.955 173.920 174.900 -0.042 0.000 1.353 18 G CA -0.185 44.875 45.100 -0.068 0.000 0.872 18 G HN 0.771 nan 8.290 nan 0.000 0.557 19 S N -1.029 114.657 115.700 -0.025 0.000 2.647 19 S HA 0.587 5.055 4.470 -0.002 0.000 0.300 19 S C 1.514 176.111 174.600 -0.005 0.000 1.129 19 S CA 0.053 58.244 58.200 -0.014 0.000 1.029 19 S CB 1.199 64.393 63.200 -0.010 0.000 1.007 19 S HN 0.924 nan 8.310 nan 0.000 0.484 20 L N 3.450 124.671 121.223 -0.002 0.000 2.051 20 L HA -0.187 4.152 4.340 -0.002 0.000 0.214 20 L C 1.581 178.456 176.870 0.009 0.000 1.076 20 L CA 1.896 56.740 54.840 0.005 0.000 0.758 20 L CB -0.486 41.577 42.059 0.006 0.000 0.890 20 L HN 0.674 nan 8.230 nan 0.000 0.433 21 D N -0.901 119.503 120.400 0.006 0.000 2.310 21 D HA -0.139 4.500 4.640 -0.002 0.000 0.212 21 D C 2.087 178.392 176.300 0.009 0.000 0.965 21 D CA 1.167 55.172 54.000 0.009 0.000 0.879 21 D CB 0.002 40.806 40.800 0.006 0.000 0.921 21 D HN 0.365 nan 8.370 nan 0.000 0.510 22 S N -0.301 115.402 115.700 0.005 0.000 2.558 22 S HA 0.071 4.539 4.470 -0.002 0.000 0.217 22 S C 0.712 175.316 174.600 0.007 0.000 0.975 22 S CA -0.277 57.925 58.200 0.005 0.000 0.912 22 S CB -0.233 62.967 63.200 -0.000 0.000 0.776 22 S HN 0.110 nan 8.310 nan 0.000 0.526 23 L N 2.051 123.280 121.223 0.011 0.000 2.395 23 L HA 0.439 4.778 4.340 -0.002 0.000 0.269 23 L C -2.389 174.495 176.870 0.023 0.000 1.133 23 L CA -2.379 52.468 54.840 0.012 0.000 0.812 23 L CB -0.080 41.990 42.059 0.018 0.000 1.125 23 L HN -0.043 nan 8.230 nan 0.000 0.452 24 P HA -0.025 nan 4.420 nan 0.000 0.267 24 P C 0.038 177.380 177.300 0.070 0.000 1.200 24 P CA -0.195 62.931 63.100 0.044 0.000 0.772 24 P CB 0.616 32.345 31.700 0.048 0.000 0.855 25 Q N 3.417 123.262 119.800 0.076 0.000 2.061 25 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 25 Q C 1.896 177.973 176.000 0.129 0.000 0.984 25 Q CA 2.583 58.437 55.803 0.084 0.000 0.846 25 Q CB -1.229 27.548 28.738 0.066 0.000 0.902 25 Q HN 0.522 nan 8.270 nan 0.000 0.421 26 A N -0.891 122.029 122.820 0.167 0.000 2.067 26 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 26 A C 2.207 180.045 177.584 0.422 0.000 1.158 26 A CA 1.235 53.421 52.037 0.248 0.000 0.661 26 A CB -0.402 18.718 19.000 0.199 0.000 0.801 26 A HN 0.266 nan 8.150 nan 0.000 0.452 27 V N -0.030 120.053 119.914 0.283 0.000 2.379 27 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 27 V C 2.610 178.829 176.094 0.209 0.000 1.044 27 V CA 2.103 64.494 62.300 0.152 0.000 1.036 27 V CB -0.700 31.071 31.823 -0.087 0.000 0.664 27 V HN 0.724 nan 8.190 nan 0.000 0.453 28 R N 0.331 120.919 120.500 0.146 0.000 2.075 28 R HA -0.178 4.161 4.340 -0.002 0.000 0.232 28 R C 2.192 178.573 176.300 0.136 0.000 1.126 28 R CA 1.860 58.026 56.100 0.110 0.000 0.963 28 R CB -0.210 30.134 30.300 0.073 0.000 0.858 28 R HN 0.598 nan 8.270 nan 0.000 0.435 29 E N -0.204 120.100 120.200 0.173 0.000 2.118 29 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 29 E C 1.702 178.445 176.600 0.238 0.000 0.992 29 E CA 1.331 57.832 56.400 0.168 0.000 0.804 29 E CB -0.252 29.539 29.700 0.150 0.000 0.741 29 E HN 0.307 nan 8.360 nan 0.000 0.458 30 F N 1.875 121.910 119.950 0.141 0.000 2.134 30 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 30 F C 1.988 177.862 175.800 0.123 0.000 1.097 30 F CA 1.015 59.112 58.000 0.162 0.000 1.264 30 F CB -0.419 38.760 39.000 0.297 0.000 1.001 30 F HN 0.028 nan 8.300 nan 0.000 0.479 31 L N 0.814 122.017 121.223 -0.034 0.000 2.005 31 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 31 L C 2.051 178.867 176.870 -0.091 0.000 1.072 31 L CA 1.982 56.715 54.840 -0.177 0.000 0.744 31 L CB -1.590 40.430 42.059 -0.064 0.000 0.895 31 L HN 0.242 nan 8.230 nan 0.000 0.433 32 E N 0.081 120.277 120.200 -0.008 0.000 2.049 32 E HA -0.254 4.094 4.350 -0.002 0.000 0.198 32 E C 1.981 178.584 176.600 0.005 0.000 1.007 32 E CA 1.639 58.041 56.400 0.004 0.000 0.809 32 E CB -0.226 29.491 29.700 0.029 0.000 0.749 32 E HN 0.561 nan 8.360 nan 0.000 0.450 33 N N 0.840 119.560 118.700 0.033 0.000 2.036 33 N HA -0.152 4.586 4.740 -0.002 0.000 0.195 33 N C 1.463 176.989 175.510 0.026 0.000 1.037 33 N CA 1.098 54.177 53.050 0.048 0.000 0.855 33 N CB -0.497 38.050 38.487 0.100 0.000 1.033 33 N HN 0.187 nan 8.380 nan 0.000 0.423 34 N N 0.754 119.437 118.700 -0.028 0.000 2.188 34 N HA -0.045 4.693 4.740 -0.002 0.000 0.184 34 N C 1.631 177.123 175.510 -0.030 0.000 1.018 34 N CA 1.016 54.040 53.050 -0.043 0.000 0.858 34 N CB -0.220 38.163 38.487 -0.174 0.000 0.989 34 N HN 0.237 nan 8.380 nan 0.000 0.426 35 A N 1.393 124.181 122.820 -0.053 0.000 1.883 35 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 35 A C 2.188 179.762 177.584 -0.017 0.000 1.186 35 A CA 1.653 53.669 52.037 -0.036 0.000 0.624 35 A CB -0.632 18.343 19.000 -0.042 0.000 0.822 35 A HN 0.250 nan 8.150 nan 0.000 0.444 36 E N -0.917 119.278 120.200 -0.007 0.000 2.110 36 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 36 E C 1.828 178.434 176.600 0.011 0.000 0.988 36 E CA 1.201 57.602 56.400 0.001 0.000 0.804 36 E CB -0.175 29.531 29.700 0.010 0.000 0.745 36 E HN 0.525 nan 8.360 nan 0.000 0.458 37 L N -0.706 120.532 121.223 0.025 0.000 2.131 37 L HA -0.037 4.301 4.340 -0.002 0.000 0.206 37 L C 1.711 178.599 176.870 0.029 0.000 1.087 37 L CA 1.498 56.359 54.840 0.035 0.000 0.767 37 L CB -0.157 41.942 42.059 0.067 0.000 0.917 37 L HN 0.212 nan 8.230 nan 0.000 0.441 38 C N -0.637 118.685 119.300 0.037 0.000 2.551 38 C HA 0.202 4.660 4.460 -0.002 0.000 0.277 38 C C 0.797 175.790 174.990 0.005 0.000 1.349 38 C CA -0.420 58.625 59.018 0.045 0.000 1.750 38 C CB -0.415 27.377 27.740 0.086 0.000 2.058 38 C HN 0.663 nan 8.230 nan 0.000 0.518 39 Q N -0.472 119.322 119.800 -0.010 0.000 2.470 39 Q HA -0.140 4.198 4.340 -0.002 0.000 0.294 39 Q C -2.400 173.573 176.000 -0.043 0.000 1.356 39 Q CA 0.708 56.493 55.803 -0.029 0.000 0.805 39 Q CB -1.838 26.884 28.738 -0.027 0.000 1.157 39 Q HN 0.487 nan 8.270 nan 0.000 0.431 40 P HA 0.059 nan 4.420 nan 0.000 0.271 40 P C 0.514 177.751 177.300 -0.104 0.000 1.218 40 P CA -0.162 62.902 63.100 -0.060 0.000 0.780 40 P CB 0.733 32.398 31.700 -0.058 0.000 0.901 41 D N 0.379 120.705 120.400 -0.123 0.000 2.117 41 D HA -0.085 4.553 4.640 -0.002 0.000 0.198 41 D C 0.444 176.423 176.300 -0.535 0.000 0.982 41 D CA 1.876 55.701 54.000 -0.291 0.000 0.828 41 D CB -0.248 40.428 40.800 -0.207 0.000 0.967 41 D HN 0.583 nan 8.370 nan 0.000 0.464 42 H N -1.692 117.332 119.070 -0.077 0.000 2.855 42 H HA 0.496 5.050 4.556 -0.003 0.000 0.363 42 H C -0.478 174.780 175.328 -0.117 0.000 1.185 42 H CA -0.852 55.145 56.048 -0.084 0.000 1.174 42 H CB 1.631 31.347 29.762 -0.077 0.000 1.857 42 H HN -0.235 nan 8.280 nan 0.000 0.565 43 I N 1.308 121.896 120.570 0.031 0.000 2.418 43 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 43 I C -0.517 175.605 176.117 0.008 0.000 1.008 43 I CA -0.326 60.961 61.300 -0.022 0.000 1.104 43 I CB 0.673 38.662 38.000 -0.018 0.000 1.264 43 I HN 0.711 nan 8.210 nan 0.000 0.438 44 H N 6.465 125.443 119.070 -0.154 0.000 2.646 44 H HA 0.606 5.160 4.556 -0.003 0.000 0.328 44 H C -0.992 174.344 175.328 0.013 0.000 0.998 44 H CA -0.582 55.418 56.048 -0.081 0.000 1.225 44 H CB 1.305 30.985 29.762 -0.137 0.000 1.457 44 H HN 0.514 nan 8.280 nan 0.000 0.505 45 I N 6.443 127.035 120.570 0.038 0.000 2.291 45 I HA 0.099 4.268 4.170 -0.002 0.000 0.292 45 I C 0.076 176.283 176.117 0.149 0.000 1.064 45 I CA -0.551 60.809 61.300 0.099 0.000 1.269 45 I CB 0.313 38.320 38.000 0.012 0.000 1.418 45 I HN 0.637 nan 8.210 nan 0.000 0.485 46 C N 4.845 124.335 119.300 0.316 0.000 2.662 46 C HA 0.057 4.515 4.460 -0.002 0.000 0.420 46 C C 1.425 176.502 174.990 0.145 0.000 1.314 46 C CA -0.403 58.795 59.018 0.299 0.000 1.963 46 C CB -0.128 27.745 27.740 0.222 0.000 2.686 46 C HN 0.802 nan 8.230 nan 0.000 0.609 47 D N -0.435 120.035 120.400 0.116 0.000 2.441 47 D HA 0.211 4.849 4.640 -0.002 0.000 0.210 47 D C 1.381 177.714 176.300 0.054 0.000 1.102 47 D CA 0.609 54.646 54.000 0.062 0.000 0.840 47 D CB -0.229 40.591 40.800 0.034 0.000 0.990 47 D HN 0.968 nan 8.370 nan 0.000 0.505 48 G N 0.614 109.451 108.800 0.061 0.000 2.179 48 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 48 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 48 G C 0.447 175.360 174.900 0.022 0.000 0.977 48 G CA 0.563 45.683 45.100 0.034 0.000 0.641 48 G HN 0.887 nan 8.290 nan 0.000 0.533 49 S N -0.330 115.388 115.700 0.029 0.000 2.614 49 S HA 0.501 4.970 4.470 -0.002 0.000 0.265 49 S C 1.299 175.909 174.600 0.017 0.000 1.303 49 S CA 0.507 58.720 58.200 0.022 0.000 1.000 49 S CB 1.312 64.527 63.200 0.025 0.000 0.935 49 S HN 0.360 nan 8.310 nan 0.000 0.551 50 E N 1.136 121.346 120.200 0.016 0.000 2.085 50 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 50 E C 1.770 178.380 176.600 0.018 0.000 0.994 50 E CA 1.634 58.044 56.400 0.016 0.000 0.801 50 E CB -0.284 29.430 29.700 0.024 0.000 0.743 50 E HN 0.758 nan 8.360 nan 0.000 0.453 51 E N 1.147 121.360 120.200 0.023 0.000 2.085 51 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 51 E C 1.916 178.532 176.600 0.027 0.000 0.994 51 E CA 1.211 57.626 56.400 0.026 0.000 0.801 51 E CB -0.210 29.506 29.700 0.027 0.000 0.743 51 E HN 0.352 nan 8.360 nan 0.000 0.453 52 E N 0.356 120.577 120.200 0.036 0.000 2.150 52 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 52 E C 1.819 178.419 176.600 0.001 0.000 0.985 52 E CA 1.137 57.570 56.400 0.056 0.000 0.814 52 E CB -0.046 29.717 29.700 0.106 0.000 0.752 52 E HN 0.130 nan 8.360 nan 0.000 0.466 53 N N 0.026 118.713 118.700 -0.022 0.000 2.106 53 N HA -0.094 4.644 4.740 -0.002 0.000 0.188 53 N C 1.859 177.310 175.510 -0.099 0.000 1.029 53 N CA 1.778 54.783 53.050 -0.075 0.000 0.848 53 N CB -0.600 37.850 38.487 -0.062 0.000 1.007 53 N HN 0.223 nan 8.380 nan 0.000 0.423 54 G N 0.328 109.101 108.800 -0.045 0.000 2.476 54 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.218 54 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.218 54 G C 1.678 176.551 174.900 -0.046 0.000 1.164 54 G CA 0.654 45.736 45.100 -0.029 0.000 0.768 54 G HN 0.316 nan 8.290 nan 0.000 0.560 55 R N -0.425 120.062 120.500 -0.022 0.000 2.092 55 R HA 0.155 4.494 4.340 -0.002 0.000 0.231 55 R C 2.651 178.917 176.300 -0.056 0.000 1.119 55 R CA 0.670 56.764 56.100 -0.011 0.000 0.970 55 R CB -0.379 29.941 30.300 0.032 0.000 0.864 55 R HN 0.324 nan 8.270 nan 0.000 0.440 56 L N 0.545 121.709 121.223 -0.099 0.000 2.093 56 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 56 L C 2.286 179.027 176.870 -0.215 0.000 1.085 56 L CA 1.083 55.828 54.840 -0.158 0.000 0.755 56 L CB -0.336 41.584 42.059 -0.232 0.000 0.904 56 L HN 0.206 nan 8.230 nan 0.000 0.435 57 L N -0.594 120.443 121.223 -0.310 0.000 2.046 57 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 57 L C 2.670 179.301 176.870 -0.397 0.000 1.077 57 L CA 1.377 55.882 54.840 -0.558 0.000 0.747 57 L CB -1.095 40.396 42.059 -0.948 0.000 0.896 57 L HN 0.278 nan 8.230 nan 0.000 0.432 58 G N -0.877 107.805 108.800 -0.196 0.000 2.433 58 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 58 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 58 G C 0.871 175.758 174.900 -0.021 0.000 1.186 58 G CA 0.127 45.205 45.100 -0.037 0.000 0.779 58 G HN 0.338 nan 8.290 nan 0.000 0.543 62 E N 1.203 121.455 120.200 0.088 0.000 2.110 62 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 62 E C 1.322 177.961 176.600 0.066 0.000 0.988 62 E CA 1.032 57.475 56.400 0.073 0.000 0.804 62 E CB 0.100 29.833 29.700 0.054 0.000 0.745 62 E HN 0.313 nan 8.360 nan 0.000 0.458 63 E N -0.587 119.650 120.200 0.062 0.000 2.481 63 E HA 0.001 4.349 4.350 -0.002 0.000 0.195 63 E C 1.100 177.744 176.600 0.073 0.000 1.047 63 E CA 0.604 57.039 56.400 0.057 0.000 0.867 63 E CB 0.506 30.234 29.700 0.045 0.000 0.858 63 E HN 0.398 nan 8.360 nan 0.000 0.513 64 G N 1.247 110.104 108.800 0.095 0.000 2.176 64 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.253 64 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.253 64 G C 1.072 176.055 174.900 0.138 0.000 0.979 64 G CA 0.420 45.586 45.100 0.110 0.000 0.641 64 G HN 0.331 nan 8.290 nan 0.000 0.530 65 I N -0.223 120.428 120.570 0.134 0.000 2.315 65 I HA 0.162 4.330 4.170 -0.002 0.000 0.248 65 I C 1.304 177.558 176.117 0.229 0.000 1.117 65 I CA 1.169 62.571 61.300 0.170 0.000 1.404 65 I CB -0.087 37.984 38.000 0.118 0.000 1.071 65 I HN 0.148 nan 8.210 nan 0.000 0.419 66 L N -0.126 121.235 121.223 0.230 0.000 2.393 66 L HA 0.500 4.839 4.340 -0.002 0.000 0.260 66 L C -0.732 176.351 176.870 0.356 0.000 1.002 66 L CA -0.778 54.253 54.840 0.319 0.000 0.818 66 L CB 2.374 44.632 42.059 0.332 0.000 1.369 66 L HN -0.026 nan 8.230 nan 0.000 0.412 67 R N 0.709 121.434 120.500 0.374 0.000 2.711 67 R HA 0.608 4.947 4.340 -0.002 0.000 0.284 67 R C -0.908 175.566 176.300 0.289 0.000 0.968 67 R CA -1.140 55.143 56.100 0.306 0.000 0.924 67 R CB 1.863 32.274 30.300 0.184 0.000 1.162 67 R HN 0.310 nan 8.270 nan 0.000 0.465 68 R N 1.758 122.275 120.500 0.029 0.000 2.449 68 R HA 0.099 4.438 4.340 -0.002 0.000 0.296 68 R C -0.692 175.471 176.300 -0.227 0.000 1.047 68 R CA 0.117 55.943 56.100 -0.458 0.000 1.018 68 R CB 0.177 30.184 30.300 -0.488 0.000 0.962 68 R HN 0.561 nan 8.270 nan 0.000 0.428 69 L N 7.261 128.356 121.223 -0.215 0.000 2.358 69 L HA 0.203 4.542 4.340 -0.002 0.000 0.274 69 L C 1.443 178.204 176.870 -0.181 0.000 1.136 69 L CA -0.209 54.586 54.840 -0.076 0.000 0.970 69 L CB 0.592 42.759 42.059 0.180 0.000 1.314 69 L HN 0.755 nan 8.230 nan 0.000 0.427 70 K N 1.930 122.199 120.400 -0.219 0.000 2.442 70 K HA -0.194 4.124 4.320 -0.002 0.000 0.198 70 K C 1.608 178.028 176.600 -0.300 0.000 1.044 70 K CA 1.057 57.209 56.287 -0.225 0.000 0.948 70 K CB 0.030 32.428 32.500 -0.171 0.000 0.762 70 K HN 0.471 nan 8.250 nan 0.000 0.472 71 K N 0.297 120.397 120.400 -0.500 0.000 2.365 71 K HA -0.064 4.254 4.320 -0.002 0.000 0.199 71 K C -0.402 175.736 176.600 -0.769 0.000 1.045 71 K CA 0.463 56.338 56.287 -0.687 0.000 0.962 71 K CB 0.064 32.061 32.500 -0.838 0.000 0.759 71 K HN 0.207 nan 8.250 nan 0.000 0.469 72 Y N -0.072 120.190 120.300 -0.063 0.000 2.631 72 Y HA 0.207 4.756 4.550 -0.002 0.000 0.328 72 Y C -0.278 175.598 175.900 -0.040 0.000 1.118 72 Y CA -1.619 56.461 58.100 -0.032 0.000 1.206 72 Y CB 0.558 39.027 38.460 0.015 0.000 1.337 72 Y HN -0.124 nan 8.280 nan 0.000 0.515 73 D N 1.715 122.229 120.400 0.191 0.000 2.359 73 D HA 0.018 4.656 4.640 -0.002 0.000 0.250 73 D C -0.125 176.249 176.300 0.123 0.000 1.264 73 D CA 0.325 54.391 54.000 0.110 0.000 0.911 73 D CB -0.498 40.361 40.800 0.098 0.000 1.056 73 D HN 0.624 nan 8.370 nan 0.000 0.499 74 N N 2.686 121.434 118.700 0.080 0.000 2.727 74 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 74 N C -1.623 173.998 175.510 0.184 0.000 1.040 74 N CA 0.448 53.593 53.050 0.159 0.000 0.712 74 N CB -1.488 37.152 38.487 0.254 0.000 0.912 74 N HN 0.297 nan 8.380 nan 0.000 0.545 75 C N 0.193 119.490 119.300 -0.005 0.000 2.493 75 C HA 0.812 5.270 4.460 -0.002 0.000 0.326 75 C C -0.028 174.941 174.990 -0.035 0.000 1.200 75 C CA -0.578 58.558 59.018 0.196 0.000 1.739 75 C CB 0.499 28.469 27.740 0.382 0.000 2.300 75 C HN 0.532 nan 8.230 nan 0.000 0.500 76 W N 1.504 122.998 121.300 0.324 0.000 3.029 76 W HA 0.727 5.385 4.660 -0.003 0.000 0.339 76 W C -0.911 175.822 176.519 0.357 0.000 1.198 76 W CA -0.751 56.763 57.345 0.282 0.000 1.148 76 W CB 1.015 30.593 29.460 0.198 0.000 1.451 76 W HN 0.326 nan 8.180 nan 0.000 0.564 77 L N 2.309 123.849 121.223 0.527 0.000 2.439 77 L HA 0.880 5.218 4.340 -0.002 0.000 0.270 77 L C -0.896 176.201 176.870 0.380 0.000 0.972 77 L CA -0.956 54.140 54.840 0.427 0.000 0.836 77 L CB 1.103 43.341 42.059 0.297 0.000 1.255 77 L HN 0.510 nan 8.230 nan 0.000 0.404 78 A N 6.106 129.149 122.820 0.372 0.000 2.292 78 A HA 0.793 5.111 4.320 -0.002 0.000 0.319 78 A C -1.119 176.564 177.584 0.165 0.000 1.206 78 A CA -0.526 51.690 52.037 0.298 0.000 0.835 78 A CB 0.596 19.802 19.000 0.344 0.000 1.164 78 A HN 0.728 nan 8.150 nan 0.000 0.505 79 L N 2.675 123.966 121.223 0.114 0.000 2.322 79 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 79 L C 0.794 177.560 176.870 -0.173 0.000 1.014 79 L CA -0.594 54.268 54.840 0.036 0.000 0.815 79 L CB 1.963 44.072 42.059 0.083 0.000 1.247 79 L HN 0.921 nan 8.230 nan 0.000 0.421 80 T N -2.369 111.926 114.554 -0.432 0.000 2.923 80 T HA 0.240 4.589 4.350 -0.002 0.000 0.281 80 T C -0.174 174.277 174.700 -0.415 0.000 0.995 80 T CA -0.859 60.646 62.100 -0.992 0.000 0.985 80 T CB 1.807 69.710 68.868 -1.608 0.000 1.114 80 T HN 0.461 nan 8.240 nan 0.000 0.548 81 D N 1.612 121.800 120.400 -0.352 0.000 2.450 81 D HA 0.140 4.779 4.640 -0.002 0.000 0.247 81 D C -1.291 174.970 176.300 -0.065 0.000 1.162 81 D CA -1.879 52.097 54.000 -0.041 0.000 0.879 81 D CB 1.377 42.289 40.800 0.187 0.000 1.163 81 D HN 0.230 nan 8.370 nan 0.000 0.472 82 P HA -0.099 nan 4.420 nan 0.000 0.223 82 P C 1.047 178.374 177.300 0.045 0.000 1.144 82 P CA 0.829 63.987 63.100 0.098 0.000 0.783 82 P CB 0.238 31.975 31.700 0.062 0.000 0.771 83 R N -0.649 119.870 120.500 0.033 0.000 2.236 83 R HA -0.022 4.317 4.340 -0.002 0.000 0.208 83 R C 0.585 176.903 176.300 0.030 0.000 1.036 83 R CA 0.634 56.758 56.100 0.040 0.000 1.001 83 R CB -0.199 30.135 30.300 0.057 0.000 0.896 83 R HN 0.074 nan 8.270 nan 0.000 0.464 84 D N 0.326 120.738 120.400 0.019 0.000 3.123 84 D HA 0.026 4.665 4.640 -0.002 0.000 0.305 84 D C 0.798 176.977 176.300 -0.201 0.000 1.373 84 D CA -0.122 53.913 54.000 0.059 0.000 0.889 84 D CB 0.733 41.739 40.800 0.344 0.000 1.070 84 D HN -0.003 nan 8.370 nan 0.000 0.494 85 V N -2.161 117.504 119.914 -0.416 0.000 3.643 85 V HA 0.750 4.868 4.120 -0.002 0.000 0.280 85 V C 0.693 176.004 176.094 -1.305 0.000 1.351 85 V CA 0.346 62.047 62.300 -0.998 0.000 1.073 85 V CB -0.145 31.096 31.823 -0.969 0.000 0.863 85 V HN 0.253 nan 8.190 nan 0.000 0.436 86 A N 1.171 123.617 122.820 -0.624 0.000 2.588 86 A HA 0.769 5.088 4.320 -0.002 0.000 0.290 86 A C -0.292 177.315 177.584 0.038 0.000 1.136 86 A CA -0.963 50.923 52.037 -0.252 0.000 0.681 86 A CB 1.132 20.074 19.000 -0.095 0.000 1.282 86 A HN 0.513 nan 8.150 nan 0.000 0.421 87 R N 0.300 120.904 120.500 0.174 0.000 2.340 87 R HA 0.517 4.856 4.340 -0.002 0.000 0.300 87 R C -1.529 174.840 176.300 0.116 0.000 1.069 87 R CA -0.097 56.118 56.100 0.192 0.000 0.984 87 R CB -0.020 30.425 30.300 0.242 0.000 1.003 87 R HN 0.414 nan 8.270 nan 0.000 0.459 88 I N 2.912 123.551 120.570 0.114 0.000 2.330 88 I HA 0.201 4.369 4.170 -0.002 0.000 0.289 88 I C 0.921 177.085 176.117 0.079 0.000 1.001 88 I CA -0.509 60.840 61.300 0.081 0.000 1.193 88 I CB 1.677 39.728 38.000 0.085 0.000 1.345 88 I HN 0.739 nan 8.210 nan 0.000 0.461 89 E N 2.994 123.219 120.200 0.041 0.000 2.021 89 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 89 E C 2.076 178.705 176.600 0.049 0.000 1.015 89 E CA 2.327 58.739 56.400 0.021 0.000 0.824 89 E CB -0.010 29.674 29.700 -0.027 0.000 0.762 89 E HN 0.879 nan 8.360 nan 0.000 0.454 90 S N 1.275 117.003 115.700 0.048 0.000 2.393 90 S HA -0.302 4.167 4.470 -0.002 0.000 0.235 90 S C 1.631 176.280 174.600 0.081 0.000 1.061 90 S CA 1.748 59.984 58.200 0.059 0.000 1.129 90 S CB -0.507 62.726 63.200 0.054 0.000 1.011 90 S HN 0.102 nan 8.310 nan 0.000 0.436 91 K N 1.927 122.384 120.400 0.095 0.000 2.630 91 K HA 0.197 4.516 4.320 -0.002 0.000 0.204 91 K C -0.477 176.215 176.600 0.153 0.000 1.024 91 K CA 0.250 56.610 56.287 0.122 0.000 1.157 91 K CB -0.079 32.498 32.500 0.128 0.000 0.899 91 K HN 0.361 nan 8.250 nan 0.000 0.501 92 T N 0.844 115.487 114.554 0.147 0.000 2.840 92 T HA 0.426 4.774 4.350 -0.002 0.000 0.287 92 T C -0.822 173.987 174.700 0.182 0.000 0.991 92 T CA -0.790 61.429 62.100 0.197 0.000 0.964 92 T CB 1.514 70.492 68.868 0.184 0.000 0.954 92 T HN 0.013 nan 8.240 nan 0.000 0.438 93 V N 1.075 121.131 119.914 0.235 0.000 3.114 93 V HA 0.769 4.888 4.120 -0.002 0.000 0.308 93 V C -1.240 174.977 176.094 0.206 0.000 1.168 93 V CA -1.225 61.173 62.300 0.164 0.000 1.015 93 V CB 1.946 33.827 31.823 0.097 0.000 1.050 93 V HN 0.829 nan 8.190 nan 0.000 0.433 94 I N 1.733 122.372 120.570 0.114 0.000 2.474 94 I HA 0.650 4.819 4.170 -0.002 0.000 0.294 94 I C -0.874 175.253 176.117 0.017 0.000 1.005 94 I CA -1.049 60.310 61.300 0.098 0.000 1.113 94 I CB 2.222 40.281 38.000 0.099 0.000 1.289 94 I HN 0.489 nan 8.210 nan 0.000 0.436 95 V N 4.582 124.457 119.914 -0.063 0.000 2.384 95 V HA 0.616 4.734 4.120 -0.002 0.000 0.287 95 V C 0.007 176.106 176.094 0.008 0.000 1.020 95 V CA -0.351 61.855 62.300 -0.155 0.000 0.850 95 V CB 1.549 33.190 31.823 -0.303 0.000 0.987 95 V HN 0.914 nan 8.190 nan 0.000 0.436 96 T N 0.641 115.316 114.554 0.202 0.000 2.864 96 T HA 0.397 4.745 4.350 -0.002 0.000 0.299 96 T C 0.608 175.532 174.700 0.373 0.000 1.166 96 T CA -0.646 61.608 62.100 0.257 0.000 1.007 96 T CB 2.033 71.075 68.868 0.289 0.000 1.219 96 T HN 0.558 nan 8.240 nan 0.000 0.506 97 Q N 0.190 120.119 119.800 0.215 0.000 2.124 97 Q HA 0.023 4.361 4.340 -0.002 0.000 0.202 97 Q C 0.026 176.172 176.000 0.245 0.000 0.977 97 Q CA 0.908 56.839 55.803 0.213 0.000 0.850 97 Q CB -0.116 28.687 28.738 0.109 0.000 0.901 97 Q HN 0.587 nan 8.270 nan 0.000 0.429 98 E N 1.119 121.395 120.200 0.126 0.000 2.151 98 E HA 0.058 4.406 4.350 -0.002 0.000 0.275 98 E C 0.033 176.449 176.600 -0.307 0.000 0.936 98 E CA -0.281 56.084 56.400 -0.059 0.000 0.777 98 E CB 1.780 31.438 29.700 -0.070 0.000 1.108 98 E HN 0.264 nan 8.360 nan 0.000 0.401 99 Q N 3.056 122.324 119.800 -0.886 0.000 2.045 99 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 99 Q C 1.711 177.326 176.000 -0.642 0.000 0.991 99 Q CA 1.386 56.240 55.803 -1.583 0.000 0.851 99 Q CB 0.170 27.873 28.738 -1.726 0.000 0.911 99 Q HN 0.261 nan 8.270 nan 0.000 0.418 100 R N 0.715 120.981 120.500 -0.391 0.000 2.174 100 R HA -0.177 4.162 4.340 -0.002 0.000 0.253 100 R C 1.440 177.665 176.300 -0.125 0.000 1.165 100 R CA 1.796 57.771 56.100 -0.209 0.000 0.984 100 R CB -0.641 29.566 30.300 -0.157 0.000 0.873 100 R HN 0.486 nan 8.270 nan 0.000 0.456 101 D N -1.327 119.010 120.400 -0.104 0.000 2.224 101 D HA -0.063 4.576 4.640 -0.002 0.000 0.205 101 D C 1.409 177.742 176.300 0.054 0.000 0.965 101 D CA 1.193 55.189 54.000 -0.007 0.000 0.852 101 D CB 0.099 40.908 40.800 0.015 0.000 0.947 101 D HN 0.244 nan 8.370 nan 0.000 0.494 102 T N -0.161 114.405 114.554 0.021 0.000 2.983 102 T HA 0.089 4.438 4.350 -0.002 0.000 0.250 102 T C 0.928 175.653 174.700 0.042 0.000 1.037 102 T CA 0.416 62.578 62.100 0.103 0.000 1.142 102 T CB 0.628 69.640 68.868 0.241 0.000 0.876 102 T HN -0.002 nan 8.240 nan 0.000 0.455 103 V N -1.164 118.731 119.914 -0.032 0.000 3.114 103 V HA 0.619 4.737 4.120 -0.002 0.000 0.308 103 V C -3.279 172.762 176.094 -0.088 0.000 1.168 103 V CA -3.207 59.065 62.300 -0.047 0.000 1.015 103 V CB 1.811 33.624 31.823 -0.016 0.000 1.050 103 V HN -0.151 nan 8.190 nan 0.000 0.433 104 P HA 0.375 nan 4.420 nan 0.000 0.274 104 P C -0.762 176.480 177.300 -0.097 0.000 1.237 104 P CA -0.286 62.759 63.100 -0.092 0.000 0.793 104 P CB 0.375 32.025 31.700 -0.084 0.000 0.977 105 I N 3.548 124.057 120.570 -0.102 0.000 2.337 105 I HA 0.220 4.388 4.170 -0.002 0.000 0.291 105 I C -1.942 174.126 176.117 -0.081 0.000 1.046 105 I CA -2.971 58.273 61.300 -0.094 0.000 1.324 105 I CB -0.037 37.906 38.000 -0.095 0.000 1.409 105 I HN 0.186 nan 8.210 nan 0.000 0.494 106 P HA 0.253 nan 4.420 nan 0.000 0.276 106 P C 0.488 177.748 177.300 -0.065 0.000 1.252 106 P CA -0.551 62.501 63.100 -0.081 0.000 0.802 106 P CB 1.401 33.053 31.700 -0.080 0.000 1.035 107 K N -0.582 119.778 120.400 -0.067 0.000 2.097 107 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 107 K C 0.885 177.461 176.600 -0.040 0.000 1.050 107 K CA 1.470 57.726 56.287 -0.051 0.000 0.938 107 K CB -0.154 32.316 32.500 -0.052 0.000 0.718 107 K HN 0.711 nan 8.250 nan 0.000 0.442 108 T N -3.386 111.143 114.554 -0.042 0.000 2.868 108 T HA 0.552 4.901 4.350 -0.002 0.000 0.306 108 T C 0.163 174.846 174.700 -0.028 0.000 1.224 108 T CA -0.353 61.730 62.100 -0.029 0.000 1.012 108 T CB 2.112 70.966 68.868 -0.024 0.000 1.221 108 T HN 0.355 nan 8.240 nan 0.000 0.499 109 G N 0.582 109.373 108.800 -0.015 0.000 2.752 109 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.234 109 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.234 109 G C -0.840 174.055 174.900 -0.008 0.000 1.367 109 G CA -0.290 44.805 45.100 -0.009 0.000 0.879 109 G HN 1.020 nan 8.290 nan 0.000 0.563 110 L N 0.135 121.358 121.223 0.000 0.000 2.344 110 L HA 0.565 4.904 4.340 -0.002 0.000 0.272 110 L C 1.337 178.206 176.870 -0.003 0.000 1.035 110 L CA -0.421 54.424 54.840 0.008 0.000 0.807 110 L CB 1.705 43.777 42.059 0.022 0.000 1.237 110 L HN 0.827 nan 8.230 nan 0.000 0.442 111 S N 1.011 116.709 115.700 -0.003 0.000 2.562 111 S HA 0.044 4.513 4.470 -0.002 0.000 0.281 111 S C 0.461 175.062 174.600 0.001 0.000 1.333 111 S CA -0.035 58.154 58.200 -0.018 0.000 1.052 111 S CB 0.615 63.807 63.200 -0.012 0.000 0.884 111 S HN 0.666 nan 8.310 nan 0.000 0.506 112 Q N 3.274 123.071 119.800 -0.005 0.000 2.198 112 Q HA 0.312 4.650 4.340 -0.002 0.000 0.209 112 Q C 0.312 176.326 176.000 0.024 0.000 0.848 112 Q CA 0.047 55.867 55.803 0.029 0.000 0.974 112 Q CB 0.260 29.052 28.738 0.090 0.000 1.115 112 Q HN 0.672 nan 8.270 nan 0.000 0.494 113 L N -0.246 120.979 121.223 0.003 0.000 2.818 113 L HA 0.431 4.769 4.340 -0.002 0.000 0.243 113 L C 0.581 177.495 176.870 0.073 0.000 1.185 113 L CA -0.368 54.485 54.840 0.021 0.000 0.988 113 L CB 0.750 42.762 42.059 -0.078 0.000 1.292 113 L HN 0.165 nan 8.230 nan 0.000 0.519 114 G N 0.240 109.068 108.800 0.047 0.000 2.361 114 G HA2 0.121 4.080 3.960 -0.002 0.000 0.305 114 G HA3 0.121 4.080 3.960 -0.002 0.000 0.305 114 G C -1.784 173.163 174.900 0.078 0.000 1.367 114 G CA -0.956 44.178 45.100 0.057 0.000 0.951 114 G HN -0.017 nan 8.290 nan 0.000 0.615 115 R N -0.433 120.129 120.500 0.104 0.000 2.502 115 R HA 0.511 4.849 4.340 -0.002 0.000 0.298 115 R C -0.930 175.495 176.300 0.209 0.000 1.018 115 R CA -0.795 55.390 56.100 0.142 0.000 0.899 115 R CB 1.381 31.742 30.300 0.102 0.000 1.181 115 R HN 0.697 nan 8.270 nan 0.000 0.444 119 E N 1.191 121.332 120.200 -0.098 0.000 2.097 119 E HA -0.240 4.108 4.350 -0.002 0.000 0.196 119 E C 1.629 178.247 176.600 0.030 0.000 1.000 119 E CA 1.686 58.088 56.400 0.004 0.000 0.804 119 E CB -0.129 29.588 29.700 0.029 0.000 0.740 119 E HN 0.809 nan 8.360 nan 0.000 0.454 120 E N 0.784 120.987 120.200 0.003 0.000 2.051 120 E HA -0.220 4.128 4.350 -0.002 0.000 0.192 120 E C 1.576 178.168 176.600 -0.013 0.000 0.991 120 E CA 1.384 57.785 56.400 0.002 0.000 0.799 120 E CB 0.130 29.834 29.700 0.007 0.000 0.748 120 E HN 0.138 nan 8.360 nan 0.000 0.449 121 D N -0.327 120.052 120.400 -0.036 0.000 2.178 121 D HA -0.150 4.488 4.640 -0.002 0.000 0.201 121 D C 1.586 177.877 176.300 -0.015 0.000 0.980 121 D CA 0.694 54.671 54.000 -0.038 0.000 0.842 121 D CB -0.227 40.532 40.800 -0.069 0.000 0.948 121 D HN 0.240 nan 8.370 nan 0.000 0.472 122 F N 1.658 121.549 119.950 -0.098 0.000 2.234 122 F HA -0.009 4.517 4.527 -0.002 0.000 0.296 122 F C 2.161 177.954 175.800 -0.012 0.000 1.089 122 F CA 0.938 58.904 58.000 -0.057 0.000 1.343 122 F CB 0.062 39.007 39.000 -0.091 0.000 1.040 122 F HN -0.192 nan 8.300 nan 0.000 0.498 123 E N 0.620 120.748 120.200 -0.119 0.000 2.070 123 E HA -0.285 4.064 4.350 -0.002 0.000 0.197 123 E C 2.107 178.606 176.600 -0.167 0.000 1.004 123 E CA 1.872 58.170 56.400 -0.171 0.000 0.805 123 E CB -0.089 29.584 29.700 -0.045 0.000 0.744 123 E HN 0.473 nan 8.360 nan 0.000 0.451 124 K N -0.025 120.302 120.400 -0.121 0.000 2.097 124 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 124 K C 2.069 178.586 176.600 -0.138 0.000 1.049 124 K CA 1.048 57.278 56.287 -0.095 0.000 0.933 124 K CB -0.104 32.358 32.500 -0.063 0.000 0.717 124 K HN 0.055 nan 8.250 nan 0.000 0.442 125 A N 0.708 123.406 122.820 -0.203 0.000 1.972 125 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 125 A C 1.954 179.393 177.584 -0.243 0.000 1.169 125 A CA 1.059 52.971 52.037 -0.207 0.000 0.635 125 A CB -0.562 18.342 19.000 -0.161 0.000 0.810 125 A HN 0.387 nan 8.150 nan 0.000 0.446 126 F N 1.059 120.676 119.950 -0.556 0.000 2.187 126 F HA -0.076 4.449 4.527 -0.002 0.000 0.295 126 F C 1.799 177.496 175.800 -0.172 0.000 1.091 126 F CA 1.649 59.423 58.000 -0.377 0.000 1.308 126 F CB -0.080 38.543 39.000 -0.629 0.000 1.030 126 F HN 0.176 nan 8.300 nan 0.000 0.487 127 N N 0.822 119.500 118.700 -0.038 0.000 2.396 127 N HA -0.047 4.692 4.740 -0.002 0.000 0.180 127 N C 1.668 177.087 175.510 -0.151 0.000 1.028 127 N CA 1.072 54.075 53.050 -0.077 0.000 0.893 127 N CB -0.491 37.991 38.487 -0.009 0.000 0.967 127 N HN 0.405 nan 8.380 nan 0.000 0.440 128 A N 0.297 123.011 122.820 -0.177 0.000 2.208 128 A HA 0.107 4.426 4.320 -0.002 0.000 0.209 128 A C 1.912 179.314 177.584 -0.302 0.000 1.161 128 A CA 0.435 52.360 52.037 -0.187 0.000 0.782 128 A CB 0.100 19.014 19.000 -0.144 0.000 0.816 128 A HN 0.205 nan 8.150 nan 0.000 0.477 129 R N -2.779 117.437 120.500 -0.473 0.000 2.302 129 R HA 0.310 4.648 4.340 -0.002 0.000 0.187 129 R C 1.238 177.095 176.300 -0.738 0.000 0.904 129 R CA 0.428 55.997 56.100 -0.885 0.000 1.105 129 R CB -0.226 28.969 30.300 -1.842 0.000 1.239 129 R HN 0.343 nan 8.270 nan 0.000 0.620 130 F N 1.965 121.507 119.950 -0.680 0.000 2.367 130 F HA 0.140 4.665 4.527 -0.002 0.000 0.298 130 F C -1.388 174.247 175.800 -0.275 0.000 1.094 130 F CA -0.622 57.107 58.000 -0.451 0.000 1.409 130 F CB -0.775 37.770 39.000 -0.758 0.000 1.064 130 F HN -0.181 nan 8.300 nan 0.000 0.528 131 P HA 0.152 nan 4.420 nan 0.000 0.267 131 P C 0.775 178.049 177.300 -0.042 0.000 1.209 131 P CA 1.166 64.230 63.100 -0.059 0.000 0.763 131 P CB 0.525 32.186 31.700 -0.066 0.000 0.816 132 G N 1.812 110.600 108.800 -0.020 0.000 2.189 132 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.267 132 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.267 132 G C 0.545 175.432 174.900 -0.021 0.000 0.975 132 G CA 0.187 45.274 45.100 -0.022 0.000 0.644 132 G HN 0.823 nan 8.290 nan 0.000 0.537 136 G N 2.384 111.170 108.800 -0.023 0.000 2.189 136 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.267 136 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.267 136 G C -0.154 174.755 174.900 0.015 0.000 0.975 136 G CA 0.827 45.925 45.100 -0.002 0.000 0.644 136 G HN 0.482 nan 8.290 nan 0.000 0.537 137 R N -0.579 119.921 120.500 0.001 0.000 2.902 137 R HA 0.697 5.035 4.340 -0.002 0.000 0.258 137 R C 0.005 176.304 176.300 -0.002 0.000 1.071 137 R CA -0.410 55.695 56.100 0.009 0.000 1.024 137 R CB 1.166 31.461 30.300 -0.008 0.000 1.184 137 R HN 0.129 nan 8.270 nan 0.000 0.492 141 V N 4.780 124.833 119.914 0.232 0.000 2.378 141 V HA 0.513 4.632 4.120 -0.002 0.000 0.288 141 V C -0.432 175.778 176.094 0.194 0.000 1.016 141 V CA -0.565 61.837 62.300 0.170 0.000 0.840 141 V CB 1.371 33.258 31.823 0.108 0.000 0.994 141 V HN 0.529 nan 8.190 nan 0.000 0.431 142 I N 7.560 128.257 120.570 0.212 0.000 2.382 142 I HA 0.388 4.557 4.170 -0.002 0.000 0.285 142 I C -2.602 173.700 176.117 0.309 0.000 1.007 142 I CA -1.982 59.448 61.300 0.216 0.000 1.142 142 I CB 2.394 40.494 38.000 0.166 0.000 1.289 142 I HN 0.416 nan 8.210 nan 0.000 0.453 143 P HA 0.352 nan 4.420 nan 0.000 0.293 143 P C -1.122 176.335 177.300 0.261 0.000 1.300 143 P CA -0.164 63.033 63.100 0.162 0.000 0.792 143 P CB 0.387 32.113 31.700 0.044 0.000 0.925 144 F N -0.108 119.865 119.950 0.038 0.000 2.626 144 F HA 0.821 5.346 4.527 -0.002 0.000 0.311 144 F C -0.438 175.378 175.800 0.026 0.000 1.088 144 F CA -1.133 56.879 58.000 0.019 0.000 0.949 144 F CB 1.300 40.307 39.000 0.012 0.000 1.322 144 F HN 0.237 nan 8.300 nan 0.000 0.461 148 P HA 0.206 nan 4.420 nan 0.000 0.264 148 P C 0.205 177.419 177.300 -0.142 0.000 1.183 148 P CA -0.415 62.553 63.100 -0.220 0.000 0.763 148 P CB 0.572 32.123 31.700 -0.249 0.000 0.807 149 L N 3.990 125.142 121.223 -0.119 0.000 2.745 149 L HA 0.114 4.453 4.340 -0.002 0.000 0.273 149 L C 1.520 178.346 176.870 -0.074 0.000 1.156 149 L CA 2.226 57.018 54.840 -0.079 0.000 0.982 149 L CB -1.393 40.627 42.059 -0.064 0.000 1.295 149 L HN 0.840 nan 8.230 nan 0.000 0.483 150 G N 2.164 110.928 108.800 -0.060 0.000 2.659 150 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.202 150 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.202 150 G C 0.442 175.308 174.900 -0.055 0.000 1.186 150 G CA 0.079 45.148 45.100 -0.052 0.000 0.783 150 G HN 0.932 nan 8.290 nan 0.000 0.521 151 S N 2.586 118.242 115.700 -0.074 0.000 2.691 151 S HA 0.180 4.648 4.470 -0.002 0.000 0.320 151 S C -0.131 174.430 174.600 -0.065 0.000 1.241 151 S CA 0.875 59.028 58.200 -0.077 0.000 1.028 151 S CB 0.931 64.072 63.200 -0.099 0.000 0.726 151 S HN 0.266 nan 8.310 nan 0.000 0.488 152 P HA -0.026 nan 4.420 nan 0.000 0.217 152 P C 1.097 178.326 177.300 -0.118 0.000 1.150 152 P CA 1.134 64.187 63.100 -0.078 0.000 0.832 152 P CB -0.059 31.597 31.700 -0.074 0.000 0.787 153 L N -1.700 119.447 121.223 -0.127 0.000 2.610 153 L HA 0.059 4.397 4.340 -0.002 0.000 0.232 153 L C 0.730 177.595 176.870 -0.009 0.000 1.149 153 L CA 0.344 55.083 54.840 -0.168 0.000 0.872 153 L CB -0.671 41.311 42.059 -0.128 0.000 0.992 153 L HN -0.106 nan 8.230 nan 0.000 0.447 154 S N 0.325 116.031 115.700 0.010 0.000 2.586 154 S HA 0.406 4.875 4.470 -0.002 0.000 0.274 154 S C 0.182 174.879 174.600 0.161 0.000 1.281 154 S CA -0.564 57.692 58.200 0.094 0.000 1.035 154 S CB 1.388 64.581 63.200 -0.010 0.000 0.962 154 S HN 0.096 nan 8.310 nan 0.000 0.512 155 K N 1.434 122.004 120.400 0.284 0.000 2.350 155 K HA 0.598 4.917 4.320 -0.002 0.000 0.241 155 K C -0.753 175.943 176.600 0.161 0.000 0.994 155 K CA -0.569 55.885 56.287 0.278 0.000 0.839 155 K CB 1.737 34.564 32.500 0.546 0.000 1.244 155 K HN 0.484 nan 8.250 nan 0.000 0.443 156 I N 0.203 120.866 120.570 0.154 0.000 2.603 156 I HA 0.507 4.675 4.170 -0.002 0.000 0.300 156 I C 0.275 176.378 176.117 -0.023 0.000 1.017 156 I CA -0.797 60.485 61.300 -0.030 0.000 1.098 156 I CB 2.319 40.302 38.000 -0.029 0.000 1.279 156 I HN 0.664 nan 8.210 nan 0.000 0.437 157 G N 5.353 113.784 108.800 -0.614 0.000 2.574 157 G HA2 0.692 4.651 3.960 -0.002 0.000 0.299 157 G HA3 0.692 4.651 3.960 -0.002 0.000 0.299 157 G C -1.271 173.302 174.900 -0.544 0.000 1.298 157 G CA -0.389 44.367 45.100 -0.574 0.000 0.952 157 G HN 0.285 nan 8.290 nan 0.000 0.477 158 I N 1.086 121.701 120.570 0.075 0.000 2.382 158 I HA 0.334 4.502 4.170 -0.002 0.000 0.286 158 I C -0.214 176.294 176.117 0.652 0.000 1.002 158 I CA -0.658 60.802 61.300 0.267 0.000 1.135 158 I CB 1.426 39.467 38.000 0.069 0.000 1.288 158 I HN 0.692 nan 8.210 nan 0.000 0.448 159 E N 7.585 128.189 120.200 0.674 0.000 2.151 159 E HA 0.545 4.893 4.350 -0.002 0.000 0.275 159 E C -1.490 175.318 176.600 0.347 0.000 0.936 159 E CA -0.610 56.098 56.400 0.514 0.000 0.777 159 E CB 1.419 31.295 29.700 0.294 0.000 1.108 159 E HN 0.499 nan 8.360 nan 0.000 0.401 160 L N 3.807 125.219 121.223 0.315 0.000 2.307 160 L HA 0.520 4.859 4.340 -0.002 0.000 0.282 160 L C 0.257 177.267 176.870 0.235 0.000 1.051 160 L CA -0.461 54.482 54.840 0.172 0.000 0.804 160 L CB 1.714 43.755 42.059 -0.030 0.000 1.197 160 L HN 0.603 nan 8.230 nan 0.000 0.431 161 T N -0.709 113.987 114.554 0.237 0.000 2.821 161 T HA 0.295 4.643 4.350 -0.002 0.000 0.306 161 T C -0.897 173.970 174.700 0.279 0.000 1.313 161 T CA -0.596 61.696 62.100 0.319 0.000 1.012 161 T CB 1.647 70.708 68.868 0.321 0.000 1.298 161 T HN 0.734 nan 8.240 nan 0.000 0.502 162 D N 0.640 121.173 120.400 0.221 0.000 2.462 162 D HA 0.255 4.894 4.640 -0.002 0.000 0.221 162 D C 0.209 176.616 176.300 0.179 0.000 1.173 162 D CA -0.253 53.846 54.000 0.164 0.000 0.831 162 D CB 0.257 41.068 40.800 0.019 0.000 1.001 162 D HN 0.308 nan 8.370 nan 0.000 0.499 163 S N 0.730 116.543 115.700 0.189 0.000 2.498 163 S HA 0.464 4.932 4.470 -0.002 0.000 0.317 163 S C -1.981 172.535 174.600 -0.140 0.000 1.090 163 S CA -1.437 56.788 58.200 0.042 0.000 1.089 163 S CB 1.901 65.125 63.200 0.041 0.000 0.997 163 S HN -0.265 nan 8.310 nan 0.000 0.470 164 P HA -0.079 nan 4.420 nan 0.000 0.220 164 P C 0.994 178.133 177.300 -0.267 0.000 1.148 164 P CA 0.788 63.593 63.100 -0.492 0.000 0.803 164 P CB -0.136 31.381 31.700 -0.305 0.000 0.782 165 Y N 0.681 120.840 120.300 -0.234 0.000 2.145 165 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 165 Y C 2.119 177.915 175.900 -0.174 0.000 1.145 165 Y CA 1.368 59.381 58.100 -0.145 0.000 1.148 165 Y CB -1.031 37.381 38.460 -0.080 0.000 0.981 165 Y HN -0.297 nan 8.280 nan 0.000 0.507 166 V N -0.702 119.129 119.914 -0.138 0.000 2.332 166 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 166 V C 2.383 178.287 176.094 -0.316 0.000 1.055 166 V CA 1.785 63.926 62.300 -0.265 0.000 1.038 166 V CB -0.885 30.805 31.823 -0.222 0.000 0.651 166 V HN 0.382 nan 8.190 nan 0.000 0.450 167 V N 0.213 119.937 119.914 -0.318 0.000 2.255 167 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 167 V C 2.679 178.599 176.094 -0.290 0.000 1.051 167 V CA 2.254 64.367 62.300 -0.312 0.000 1.018 167 V CB -1.112 30.444 31.823 -0.444 0.000 0.641 167 V HN 0.577 nan 8.190 nan 0.000 0.445 168 A N -0.698 121.931 122.820 -0.318 0.000 1.969 168 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 168 A C 1.757 179.174 177.584 -0.278 0.000 1.169 168 A CA 1.247 53.119 52.037 -0.275 0.000 0.635 168 A CB -0.392 18.442 19.000 -0.277 0.000 0.810 168 A HN 0.534 nan 8.150 nan 0.000 0.445 178 T N 1.715 116.286 114.554 0.029 0.000 2.653 178 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 178 T C -0.413 174.292 174.700 0.008 0.000 1.035 178 T CA 2.617 64.727 62.100 0.016 0.000 1.154 178 T CB -0.891 67.984 68.868 0.012 0.000 0.862 178 T HN 0.267 nan 8.240 nan 0.000 0.441 179 P HA -0.011 nan 4.420 nan 0.000 0.218 179 P C 1.512 178.809 177.300 -0.004 0.000 1.148 179 P CA 0.559 63.658 63.100 -0.001 0.000 0.822 179 P CB -0.153 31.545 31.700 -0.002 0.000 0.784 180 V N -0.832 119.082 119.914 0.000 0.000 2.488 180 V HA -0.155 3.963 4.120 -0.002 0.000 0.246 180 V C 2.377 178.460 176.094 -0.019 0.000 1.046 180 V CA 1.324 63.619 62.300 -0.009 0.000 1.053 180 V CB -1.050 30.776 31.823 0.005 0.000 0.679 180 V HN 0.073 nan 8.190 nan 0.000 0.458 181 L N -0.340 120.874 121.223 -0.015 0.000 2.083 181 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 181 L C 2.523 179.384 176.870 -0.016 0.000 1.083 181 L CA 1.613 56.438 54.840 -0.026 0.000 0.752 181 L CB -0.444 41.604 42.059 -0.018 0.000 0.899 181 L HN 0.378 nan 8.230 nan 0.000 0.433 182 E N -0.051 120.143 120.200 -0.009 0.000 2.051 182 E HA -0.207 4.141 4.350 -0.002 0.000 0.192 182 E C 2.265 178.862 176.600 -0.006 0.000 0.991 182 E CA 1.337 57.733 56.400 -0.006 0.000 0.799 182 E CB -0.116 29.581 29.700 -0.005 0.000 0.748 182 E HN 0.468 nan 8.360 nan 0.000 0.449 183 A N 0.528 123.342 122.820 -0.010 0.000 1.969 183 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 183 A C 2.086 179.668 177.584 -0.004 0.000 1.169 183 A CA 0.897 52.928 52.037 -0.010 0.000 0.635 183 A CB -0.446 18.544 19.000 -0.017 0.000 0.810 183 A HN 0.282 nan 8.150 nan 0.000 0.445 184 L N -0.493 120.727 121.223 -0.005 0.000 2.056 184 L HA 0.146 4.485 4.340 -0.002 0.000 0.207 184 L C 1.750 178.634 176.870 0.023 0.000 1.078 184 L CA 1.781 56.627 54.840 0.010 0.000 0.749 184 L CB -1.202 40.852 42.059 -0.008 0.000 0.901 184 L HN 0.657 nan 8.230 nan 0.000 0.433 185 G N -0.424 108.385 108.800 0.014 0.000 2.661 185 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.327 185 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.327 185 G C 0.587 175.512 174.900 0.042 0.000 1.320 185 G CA 0.585 45.698 45.100 0.021 0.000 0.997 185 G HN 0.426 nan 8.290 nan 0.000 0.543 186 D N 2.293 122.720 120.400 0.045 0.000 2.395 186 D HA 0.333 4.971 4.640 -0.002 0.000 0.226 186 D C 1.434 177.778 176.300 0.072 0.000 1.146 186 D CA 0.820 54.857 54.000 0.061 0.000 0.830 186 D CB -0.318 40.508 40.800 0.043 0.000 0.958 186 D HN 0.639 nan 8.370 nan 0.000 0.501 187 G N 0.410 109.256 108.800 0.077 0.000 2.684 187 G HA2 0.066 4.024 3.960 -0.002 0.000 0.255 187 G HA3 0.066 4.024 3.960 -0.002 0.000 0.255 187 G C 0.282 175.250 174.900 0.112 0.000 1.219 187 G CA -0.436 44.708 45.100 0.074 0.000 0.901 187 G HN 0.039 nan 8.290 nan 0.000 0.548 188 E N -0.921 119.311 120.200 0.053 0.000 2.373 188 E HA 0.438 4.787 4.350 -0.002 0.000 0.263 188 E C -0.704 175.956 176.600 0.100 0.000 1.073 188 E CA 0.144 56.538 56.400 -0.010 0.000 0.894 188 E CB 1.095 30.754 29.700 -0.069 0.000 1.008 188 E HN 0.401 nan 8.360 nan 0.000 0.420 189 F N -2.129 117.770 119.950 -0.086 0.000 2.645 189 F HA 0.479 5.004 4.527 -0.003 0.000 0.310 189 F C -1.169 174.524 175.800 -0.178 0.000 1.102 189 F CA -1.430 56.505 58.000 -0.108 0.000 0.952 189 F CB 0.555 39.490 39.000 -0.109 0.000 1.326 189 F HN 0.051 nan 8.300 nan 0.000 0.456 190 V N 2.772 122.690 119.914 0.007 0.000 2.427 190 V HA 0.211 4.330 4.120 -0.002 0.000 0.268 190 V C 0.080 176.151 176.094 -0.038 0.000 1.046 190 V CA -0.724 61.453 62.300 -0.206 0.000 0.970 190 V CB 0.692 32.160 31.823 -0.593 0.000 1.001 190 V HN 0.672 nan 8.190 nan 0.000 0.476 191 K N 3.816 124.062 120.400 -0.257 0.000 2.368 191 K HA 0.384 4.702 4.320 -0.002 0.000 0.282 191 K C -0.689 175.940 176.600 0.048 0.000 1.035 191 K CA -0.129 55.942 56.287 -0.359 0.000 0.973 191 K CB 0.451 32.461 32.500 -0.818 0.000 0.957 191 K HN 0.691 nan 8.250 nan 0.000 0.474 192 C N 4.276 123.813 119.300 0.394 0.000 2.432 192 C HA 0.407 4.865 4.460 -0.002 0.000 0.334 192 C C -1.121 174.194 174.990 0.542 0.000 1.155 192 C CA -1.050 58.228 59.018 0.433 0.000 1.335 192 C CB 0.344 28.372 27.740 0.481 0.000 1.964 192 C HN 0.653 nan 8.230 nan 0.000 0.444 193 L N 4.892 126.375 121.223 0.432 0.000 2.362 193 L HA 0.701 5.040 4.340 -0.002 0.000 0.275 193 L C -0.550 176.591 176.870 0.451 0.000 0.998 193 L CA 0.223 55.300 54.840 0.396 0.000 0.820 193 L CB 0.921 43.151 42.059 0.285 0.000 1.270 193 L HN 0.850 nan 8.230 nan 0.000 0.415 194 H N 3.165 122.443 119.070 0.347 0.000 2.974 194 H HA 0.650 5.204 4.556 -0.002 0.000 0.366 194 H C -2.064 173.415 175.328 0.252 0.000 1.155 194 H CA -0.380 55.855 56.048 0.311 0.000 1.186 194 H CB 2.146 32.012 29.762 0.174 0.000 1.799 194 H HN 0.637 nan 8.280 nan 0.000 0.541 195 S N 3.341 118.549 115.700 -0.820 0.000 2.566 195 S HA 0.182 4.651 4.470 -0.002 0.000 0.273 195 S C 0.924 174.947 174.600 -0.962 0.000 1.157 195 S CA -0.166 57.562 58.200 -0.786 0.000 0.938 195 S CB 0.966 63.917 63.200 -0.415 0.000 1.087 195 S HN 0.616 nan 8.310 nan 0.000 0.474 196 V N 2.467 121.974 119.914 -0.680 0.000 3.186 196 V HA 0.274 4.392 4.120 -0.002 0.000 0.270 196 V C 1.619 177.343 176.094 -0.616 0.000 1.149 196 V CA 1.198 63.215 62.300 -0.472 0.000 1.160 196 V CB -1.599 30.035 31.823 -0.315 0.000 0.758 196 V HN 1.925 nan 8.190 nan 0.000 0.516 197 G N -0.700 107.599 108.800 -0.835 0.000 2.198 197 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 197 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 197 G C 0.039 174.713 174.900 -0.376 0.000 1.025 197 G CA 0.127 44.658 45.100 -0.947 0.000 0.769 197 G HN 0.893 nan 8.290 nan 0.000 0.507 198 C N 1.729 120.880 119.300 -0.249 0.000 3.164 198 C HA 0.438 4.897 4.460 -0.002 0.000 0.250 198 C C -1.667 173.262 174.990 -0.102 0.000 1.151 198 C CA -1.499 57.437 59.018 -0.137 0.000 1.449 198 C CB 1.003 28.668 27.740 -0.125 0.000 1.825 198 C HN 0.451 nan 8.230 nan 0.000 0.478 199 P HA 0.163 nan 4.420 nan 0.000 0.269 199 P C -0.519 176.757 177.300 -0.038 0.000 1.209 199 P CA 0.399 63.467 63.100 -0.054 0.000 0.776 199 P CB 0.809 32.485 31.700 -0.040 0.000 0.876 200 L N 3.812 125.017 121.223 -0.029 0.000 2.395 200 L HA 0.373 4.712 4.340 -0.002 0.000 0.269 200 L C -1.689 175.171 176.870 -0.016 0.000 1.133 200 L CA -2.084 52.745 54.840 -0.019 0.000 0.812 200 L CB 0.065 42.117 42.059 -0.011 0.000 1.125 200 L HN 0.251 nan 8.230 nan 0.000 0.452 201 P HA 0.240 nan 4.420 nan 0.000 0.278 201 P C -0.513 176.779 177.300 -0.012 0.000 1.238 201 P CA -0.533 62.562 63.100 -0.009 0.000 0.794 201 P CB 0.791 32.487 31.700 -0.006 0.000 0.955 202 L N 2.554 123.770 121.223 -0.011 0.000 2.490 202 L HA -0.015 4.324 4.340 -0.002 0.000 0.274 202 L C 1.658 178.523 176.870 -0.009 0.000 1.201 202 L CA 0.205 55.037 54.840 -0.013 0.000 0.869 202 L CB 0.154 42.207 42.059 -0.010 0.000 1.123 202 L HN 0.365 nan 8.230 nan 0.000 0.484 203 Q N 2.096 121.890 119.800 -0.010 0.000 2.352 203 Q HA 0.235 4.574 4.340 -0.002 0.000 0.212 203 Q C -0.228 175.771 176.000 -0.002 0.000 0.888 203 Q CA 0.544 56.343 55.803 -0.006 0.000 0.934 203 Q CB 0.894 29.628 28.738 -0.007 0.000 1.093 203 Q HN 0.544 nan 8.270 nan 0.000 0.523 204 K N -0.112 120.287 120.400 -0.002 0.000 2.495 204 K HA 0.480 4.798 4.320 -0.002 0.000 0.268 204 K C -2.666 173.938 176.600 0.007 0.000 1.008 204 K CA -1.844 54.445 56.287 0.004 0.000 0.882 204 K CB 1.673 34.176 32.500 0.006 0.000 1.443 204 K HN -0.208 nan 8.250 nan 0.000 0.447 205 P HA 0.054 nan 4.420 nan 0.000 0.269 205 P C -1.443 175.871 177.300 0.024 0.000 1.209 205 P CA -0.431 62.679 63.100 0.017 0.000 0.776 205 P CB 0.398 32.108 31.700 0.017 0.000 0.876 206 L N 4.282 125.522 121.223 0.028 0.000 2.305 206 L HA 0.340 4.679 4.340 -0.002 0.000 0.284 206 L C -0.847 176.057 176.870 0.056 0.000 1.013 206 L CA -0.558 54.306 54.840 0.041 0.000 0.819 206 L CB 1.285 43.362 42.059 0.031 0.000 1.227 206 L HN 0.059 nan 8.230 nan 0.000 0.417 207 V N 5.434 125.396 119.914 0.080 0.000 2.607 207 V HA 0.297 4.415 4.120 -0.002 0.000 0.289 207 V C 0.707 176.871 176.094 0.116 0.000 1.053 207 V CA -0.767 61.579 62.300 0.076 0.000 0.996 207 V CB 1.033 32.890 31.823 0.057 0.000 0.995 207 V HN 0.898 nan 8.190 nan 0.000 0.476 208 N N 4.007 122.757 118.700 0.082 0.000 2.701 208 N HA -0.233 4.506 4.740 -0.002 0.000 0.252 208 N C 0.560 176.167 175.510 0.161 0.000 1.002 208 N CA 1.051 54.166 53.050 0.108 0.000 0.758 208 N CB -0.986 37.563 38.487 0.104 0.000 0.937 208 N HN 0.922 nan 8.380 nan 0.000 0.538 209 N N -1.975 116.800 118.700 0.125 0.000 2.696 209 N HA -0.238 4.501 4.740 -0.002 0.000 0.249 209 N C -0.672 174.941 175.510 0.172 0.000 1.090 209 N CA 1.075 54.197 53.050 0.120 0.000 0.716 209 N CB -0.939 37.610 38.487 0.103 0.000 1.020 209 N HN 0.588 nan 8.380 nan 0.000 0.548 210 W N 2.561 123.860 121.300 -0.001 0.000 2.363 210 W HA 0.338 4.996 4.660 -0.003 0.000 0.314 210 W C -2.755 173.755 176.519 -0.015 0.000 0.994 210 W CA -1.639 55.698 57.345 -0.013 0.000 1.449 210 W CB 0.934 30.386 29.460 -0.014 0.000 1.248 210 W HN -0.085 nan 8.180 nan 0.000 0.409 211 P HA 0.206 nan 4.420 nan 0.000 0.276 211 P C -0.290 176.864 177.300 -0.243 0.000 1.230 211 P CA 0.365 63.347 63.100 -0.197 0.000 0.776 211 P CB 1.182 32.758 31.700 -0.207 0.000 0.888 212 C N 0.514 119.769 119.300 -0.076 0.000 3.321 212 C HA 0.635 5.094 4.460 -0.002 0.000 0.329 212 C C -0.828 174.134 174.990 -0.047 0.000 1.394 212 C CA -0.686 58.306 59.018 -0.044 0.000 1.291 212 C CB 1.484 29.309 27.740 0.142 0.000 1.606 212 C HN 0.547 nan 8.230 nan 0.000 0.463 213 N N 0.843 119.505 118.700 -0.064 0.000 2.725 213 N HA 0.381 5.119 4.740 -0.002 0.000 0.248 213 N C -2.284 173.243 175.510 0.029 0.000 1.402 213 N CA -1.202 51.827 53.050 -0.035 0.000 0.766 213 N CB 1.490 39.917 38.487 -0.100 0.000 1.223 213 N HN 0.459 nan 8.380 nan 0.000 0.515 214 P HA -0.064 nan 4.420 nan 0.000 0.218 214 P C 0.593 177.940 177.300 0.079 0.000 1.148 214 P CA 1.289 64.432 63.100 0.073 0.000 0.822 214 P CB 0.617 32.356 31.700 0.066 0.000 0.784 215 E N -1.090 119.153 120.200 0.072 0.000 2.274 215 E HA -0.002 4.346 4.350 -0.002 0.000 0.194 215 E C 1.435 178.090 176.600 0.091 0.000 0.996 215 E CA 0.726 57.168 56.400 0.071 0.000 0.840 215 E CB -0.444 29.289 29.700 0.055 0.000 0.772 215 E HN 0.248 nan 8.360 nan 0.000 0.491 216 L N 0.329 121.634 121.223 0.138 0.000 2.808 216 L HA 0.182 4.521 4.340 -0.002 0.000 0.246 216 L C 0.104 177.145 176.870 0.285 0.000 1.153 216 L CA -0.200 54.755 54.840 0.192 0.000 0.956 216 L CB 0.524 42.755 42.059 0.286 0.000 1.270 216 L HN -0.098 nan 8.230 nan 0.000 0.528 217 T N 2.273 116.953 114.554 0.209 0.000 2.829 217 T HA 0.283 4.632 4.350 -0.002 0.000 0.293 217 T C -0.430 174.405 174.700 0.224 0.000 0.970 217 T CA 0.573 62.802 62.100 0.214 0.000 1.168 217 T CB 0.631 69.590 68.868 0.150 0.000 0.911 217 T HN -0.022 nan 8.240 nan 0.000 0.535 218 L N 5.150 126.544 121.223 0.285 0.000 2.482 218 L HA 0.692 5.031 4.340 -0.002 0.000 0.263 218 L C -1.799 175.255 176.870 0.307 0.000 0.957 218 L CA -0.568 54.437 54.840 0.275 0.000 0.836 218 L CB 1.849 44.074 42.059 0.277 0.000 1.324 218 L HN 0.528 nan 8.230 nan 0.000 0.406 219 I N 4.571 125.293 120.570 0.253 0.000 2.468 219 I HA 0.789 4.958 4.170 -0.002 0.000 0.284 219 I C -0.319 175.864 176.117 0.111 0.000 1.038 219 I CA -0.107 61.312 61.300 0.198 0.000 1.083 219 I CB 1.780 39.903 38.000 0.205 0.000 1.223 219 I HN 0.686 nan 8.210 nan 0.000 0.443 220 A N 4.632 127.442 122.820 -0.016 0.000 2.380 220 A HA 0.934 5.253 4.320 -0.002 0.000 0.315 220 A C -1.281 176.068 177.584 -0.392 0.000 1.101 220 A CA -0.547 51.420 52.037 -0.117 0.000 0.771 220 A CB 0.766 19.653 19.000 -0.188 0.000 1.287 220 A HN 0.706 nan 8.150 nan 0.000 0.436 221 H N 0.286 119.281 119.070 -0.125 0.000 2.689 221 H HA 0.582 5.136 4.556 -0.003 0.000 0.346 221 H C -1.457 173.767 175.328 -0.173 0.000 1.037 221 H CA -0.543 55.449 56.048 -0.094 0.000 1.234 221 H CB 1.284 31.044 29.762 -0.003 0.000 1.572 221 H HN 0.361 nan 8.280 nan 0.000 0.524 222 L N 5.187 126.356 121.223 -0.090 0.000 2.502 222 L HA 0.295 4.633 4.340 -0.002 0.000 0.247 222 L C -1.665 175.154 176.870 -0.085 0.000 1.180 222 L CA -1.301 53.459 54.840 -0.135 0.000 0.956 222 L CB 1.316 43.240 42.059 -0.226 0.000 1.282 222 L HN 0.520 nan 8.230 nan 0.000 0.470 223 P HA -0.174 nan 4.420 nan 0.000 0.215 223 P C 0.610 177.862 177.300 -0.080 0.000 1.153 223 P CA 1.365 64.434 63.100 -0.051 0.000 0.853 223 P CB 0.456 32.144 31.700 -0.020 0.000 0.788 224 D N -0.228 120.130 120.400 -0.069 0.000 2.178 224 D HA -0.100 4.538 4.640 -0.002 0.000 0.202 224 D C 1.876 178.117 176.300 -0.099 0.000 0.974 224 D CA 0.949 54.903 54.000 -0.076 0.000 0.841 224 D CB -0.287 40.482 40.800 -0.053 0.000 0.953 224 D HN 0.296 nan 8.370 nan 0.000 0.478 225 R N 0.052 120.484 120.500 -0.113 0.000 2.317 225 R HA 0.189 4.527 4.340 -0.002 0.000 0.208 225 R C 0.013 176.205 176.300 -0.180 0.000 0.914 225 R CA -0.253 55.762 56.100 -0.140 0.000 1.060 225 R CB 0.366 30.583 30.300 -0.140 0.000 1.015 225 R HN -0.107 nan 8.270 nan 0.000 0.498 226 R N 1.456 121.855 120.500 -0.169 0.000 3.333 226 R HA -0.190 4.148 4.340 -0.002 0.000 0.256 226 R C -1.164 174.998 176.300 -0.230 0.000 1.010 226 R CA 0.862 56.837 56.100 -0.207 0.000 0.680 226 R CB -1.676 28.479 30.300 -0.242 0.000 1.102 226 R HN 0.399 nan 8.270 nan 0.000 0.440 227 E N 0.000 120.092 120.200 -0.180 0.000 2.238 227 E HA 0.549 4.898 4.350 -0.002 0.000 0.267 227 E C -0.208 176.328 176.600 -0.107 0.000 0.887 227 E CA -0.932 55.377 56.400 -0.151 0.000 0.769 227 E CB 2.048 31.662 29.700 -0.145 0.000 1.187 227 E HN 0.096 nan 8.360 nan 0.000 0.416 228 I N 3.536 124.078 120.570 -0.047 0.000 2.436 228 I HA 0.439 4.607 4.170 -0.002 0.000 0.289 228 I C -0.677 175.463 176.117 0.038 0.000 1.010 228 I CA -0.635 60.635 61.300 -0.050 0.000 1.098 228 I CB 1.264 39.273 38.000 0.014 0.000 1.266 228 I HN 0.350 nan 8.210 nan 0.000 0.434 229 I N 4.825 125.408 120.570 0.021 0.000 2.478 229 I HA 0.301 4.470 4.170 -0.002 0.000 0.287 229 I C -0.496 175.823 176.117 0.336 0.000 1.042 229 I CA -0.305 61.123 61.300 0.214 0.000 1.067 229 I CB 2.109 40.254 38.000 0.242 0.000 1.233 229 I HN 0.435 nan 8.210 nan 0.000 0.431 230 S N 6.601 122.594 115.700 0.489 0.000 2.594 230 S HA 0.697 5.166 4.470 -0.002 0.000 0.296 230 S C -1.430 173.501 174.600 0.552 0.000 1.124 230 S CA -0.382 58.100 58.200 0.471 0.000 1.011 230 S CB 1.118 64.542 63.200 0.374 0.000 1.016 230 S HN 0.421 nan 8.310 nan 0.000 0.485 231 F N 3.562 123.646 119.950 0.224 0.000 2.547 231 F HA 0.659 5.185 4.527 -0.003 0.000 0.316 231 F C 0.781 176.561 175.800 -0.033 0.000 1.121 231 F CA 0.572 58.540 58.000 -0.053 0.000 0.911 231 F CB 1.683 40.554 39.000 -0.214 0.000 1.179 231 F HN 0.837 nan 8.300 nan 0.000 0.443 232 G N 2.803 111.213 108.800 -0.651 0.000 2.238 232 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.217 232 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.217 232 G C -0.167 174.672 174.900 -0.101 0.000 0.996 232 G CA 0.074 44.937 45.100 -0.395 0.000 0.632 232 G HN 1.184 nan 8.290 nan 0.000 0.503 233 S N -0.611 115.115 115.700 0.044 0.000 2.548 233 S HA 0.665 5.133 4.470 -0.002 0.000 0.286 233 S C 0.997 175.751 174.600 0.257 0.000 1.098 233 S CA 0.683 58.989 58.200 0.178 0.000 0.930 233 S CB 1.660 65.003 63.200 0.239 0.000 1.070 233 S HN 1.405 nan 8.310 nan 0.000 0.480 234 G N 1.507 110.470 108.800 0.272 0.000 3.126 234 G HA2 0.163 4.121 3.960 -0.002 0.000 0.224 234 G HA3 0.163 4.121 3.960 -0.002 0.000 0.224 234 G C -0.284 174.868 174.900 0.420 0.000 1.142 234 G CA -0.022 45.155 45.100 0.130 0.000 0.759 234 G HN 0.653 nan 8.290 nan 0.000 0.550 235 Y N 1.513 122.059 120.300 0.410 0.000 2.308 235 Y HA 0.445 4.994 4.550 -0.002 0.000 0.329 235 Y C 1.413 177.476 175.900 0.271 0.000 1.111 235 Y CA 0.280 58.621 58.100 0.402 0.000 1.179 235 Y CB 1.149 39.775 38.460 0.276 0.000 1.201 235 Y HN 0.338 nan 8.280 nan 0.000 0.483 236 G N 3.789 112.328 108.800 -0.434 0.000 2.700 236 G HA2 -0.433 3.525 3.960 -0.002 0.000 0.350 236 G HA3 -0.433 3.525 3.960 -0.002 0.000 0.350 236 G C 1.297 176.071 174.900 -0.210 0.000 1.250 236 G CA 0.692 45.568 45.100 -0.373 0.000 0.978 236 G HN 1.425 nan 8.290 nan 0.000 0.551 237 G N 0.086 108.882 108.800 -0.007 0.000 2.625 237 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.214 237 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.214 237 G C 1.290 176.259 174.900 0.116 0.000 1.132 237 G CA 1.345 46.469 45.100 0.040 0.000 0.782 237 G HN 0.586 nan 8.290 nan 0.000 0.538 238 N N 0.161 118.959 118.700 0.163 0.000 2.336 238 N HA 0.011 4.749 4.740 -0.002 0.000 0.189 238 N C 1.940 177.519 175.510 0.115 0.000 1.113 238 N CA 1.025 54.184 53.050 0.183 0.000 0.858 238 N CB 0.677 39.312 38.487 0.246 0.000 0.970 238 N HN 0.498 nan 8.380 nan 0.000 0.471 239 S N -0.814 114.868 115.700 -0.030 0.000 2.882 239 S HA 0.209 4.677 4.470 -0.002 0.000 0.258 239 S C 0.470 174.872 174.600 -0.329 0.000 1.081 239 S CA -0.393 57.629 58.200 -0.297 0.000 0.886 239 S CB 0.050 63.069 63.200 -0.303 0.000 0.855 239 S HN -0.003 nan 8.310 nan 0.000 0.467 240 L N 3.575 124.636 121.223 -0.270 0.000 2.401 240 L HA 0.361 4.699 4.340 -0.002 0.000 0.283 240 L C 0.837 177.577 176.870 -0.217 0.000 1.151 240 L CA -0.205 54.440 54.840 -0.324 0.000 0.942 240 L CB 0.154 41.947 42.059 -0.443 0.000 1.283 240 L HN 0.315 nan 8.230 nan 0.000 0.442 241 L N 1.992 123.122 121.223 -0.155 0.000 2.362 241 L HA -0.064 4.274 4.340 -0.002 0.000 0.219 241 L C 2.288 179.249 176.870 0.151 0.000 1.134 241 L CA 0.920 55.779 54.840 0.032 0.000 0.807 241 L CB -0.296 41.842 42.059 0.132 0.000 0.927 241 L HN 0.764 nan 8.230 nan 0.000 0.447 242 G N -0.042 108.748 108.800 -0.017 0.000 2.551 242 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.216 242 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.216 242 G C 1.618 176.547 174.900 0.048 0.000 1.137 242 G CA 0.238 45.425 45.100 0.145 0.000 0.798 242 G HN 0.219 nan 8.290 nan 0.000 0.536 243 K N 0.222 120.577 120.400 -0.076 0.000 2.148 243 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 243 K C 1.974 178.534 176.600 -0.066 0.000 1.050 243 K CA 1.256 57.469 56.287 -0.123 0.000 0.942 243 K CB 0.134 32.462 32.500 -0.286 0.000 0.724 243 K HN 0.128 nan 8.250 nan 0.000 0.446 244 K N -1.798 118.608 120.400 0.009 0.000 2.703 244 K HA 0.146 4.465 4.320 -0.002 0.000 0.196 244 K C 2.068 178.787 176.600 0.197 0.000 1.457 244 K CA 0.637 56.926 56.287 0.003 0.000 1.115 244 K CB -0.463 32.044 32.500 0.013 0.000 1.661 244 K HN 0.070 nan 8.250 nan 0.000 0.552 245 C N 1.692 121.177 119.300 0.309 0.000 2.413 245 C HA -0.080 4.378 4.460 -0.002 0.000 0.276 245 C C 2.485 177.761 174.990 0.478 0.000 1.236 245 C CA 0.709 60.015 59.018 0.480 0.000 1.735 245 C CB -0.860 27.086 27.740 0.344 0.000 2.031 245 C HN 0.354 nan 8.230 nan 0.000 0.474 246 F N 1.934 122.051 119.950 0.278 0.000 2.148 246 F HA 0.251 4.776 4.527 -0.003 0.000 0.285 246 F C 2.413 178.428 175.800 0.358 0.000 1.092 246 F CA 1.099 59.290 58.000 0.317 0.000 1.218 246 F CB -1.294 37.933 39.000 0.379 0.000 1.059 246 F HN 0.113 nan 8.300 nan 0.000 0.490 247 A N 0.428 123.633 122.820 0.643 0.000 1.986 247 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 247 A C 2.245 180.177 177.584 0.581 0.000 1.171 247 A CA 2.253 54.657 52.037 0.612 0.000 0.640 247 A CB -0.808 18.325 19.000 0.221 0.000 0.811 247 A HN 0.511 nan 8.150 nan 0.000 0.451 248 L N -2.635 118.775 121.223 0.312 0.000 2.588 248 L HA 0.170 4.508 4.340 -0.002 0.000 0.194 248 L C 1.318 178.300 176.870 0.187 0.000 1.070 248 L CA -0.268 54.685 54.840 0.189 0.000 0.852 248 L CB -0.298 41.708 42.059 -0.087 0.000 1.199 248 L HN 0.181 nan 8.230 nan 0.000 0.486 252 S N 0.137 115.805 115.700 -0.052 0.000 2.419 252 S HA -0.096 4.372 4.470 -0.002 0.000 0.233 252 S C 1.891 176.469 174.600 -0.036 0.000 1.016 252 S CA 1.229 59.448 58.200 0.032 0.000 0.974 252 S CB -0.283 63.120 63.200 0.339 0.000 0.786 252 S HN 0.365 nan 8.310 nan 0.000 0.492 253 R N 1.245 121.705 120.500 -0.068 0.000 2.100 253 R HA 0.300 4.639 4.340 -0.002 0.000 0.220 253 R C 2.185 178.248 176.300 -0.395 0.000 1.091 253 R CA 0.801 56.744 56.100 -0.262 0.000 0.986 253 R CB -1.076 29.167 30.300 -0.095 0.000 0.888 253 R HN 0.506 nan 8.270 nan 0.000 0.444 254 L N 0.086 121.102 121.223 -0.344 0.000 2.083 254 L HA -0.112 4.226 4.340 -0.002 0.000 0.209 254 L C 2.513 179.021 176.870 -0.602 0.000 1.083 254 L CA 1.460 56.106 54.840 -0.323 0.000 0.752 254 L CB -0.500 41.489 42.059 -0.117 0.000 0.899 254 L HN 0.115 nan 8.230 nan 0.000 0.433 255 A N -0.294 121.881 122.820 -1.075 0.000 1.929 255 A HA -0.192 4.126 4.320 -0.002 0.000 0.216 255 A C 2.424 179.464 177.584 -0.907 0.000 1.176 255 A CA 1.435 52.428 52.037 -1.742 0.000 0.628 255 A CB -0.364 17.506 19.000 -1.884 0.000 0.816 255 A HN 0.281 nan 8.150 nan 0.000 0.444 256 K N 0.029 119.928 120.400 -0.835 0.000 2.057 256 K HA -0.197 4.121 4.320 -0.002 0.000 0.207 256 K C 1.833 178.078 176.600 -0.591 0.000 1.049 256 K CA 1.779 57.450 56.287 -1.027 0.000 0.931 256 K CB -0.189 31.601 32.500 -1.184 0.000 0.714 256 K HN 0.626 nan 8.250 nan 0.000 0.440 257 E N 0.232 120.160 120.200 -0.454 0.000 2.077 257 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 257 E C 1.279 177.799 176.600 -0.134 0.000 0.989 257 E CA 1.470 57.715 56.400 -0.259 0.000 0.800 257 E CB 0.121 29.695 29.700 -0.209 0.000 0.746 257 E HN 0.433 nan 8.360 nan 0.000 0.452 258 E N -1.012 119.127 120.200 -0.103 0.000 2.474 258 E HA 0.155 4.504 4.350 -0.002 0.000 0.195 258 E C 0.524 177.252 176.600 0.213 0.000 1.039 258 E CA 0.278 56.740 56.400 0.103 0.000 0.881 258 E CB 1.097 30.975 29.700 0.298 0.000 0.970 258 E HN 0.307 nan 8.360 nan 0.000 0.486 259 G N 1.611 110.499 108.800 0.146 0.000 2.149 259 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.235 259 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.235 259 G C -0.206 174.882 174.900 0.314 0.000 1.018 259 G CA 0.361 45.616 45.100 0.257 0.000 0.728 259 G HN 0.281 nan 8.290 nan 0.000 0.508 260 W N -1.575 119.753 121.300 0.047 0.000 3.429 260 W HA 0.844 5.503 4.660 -0.002 0.000 0.355 260 W C -0.993 175.526 176.519 -0.000 0.000 1.131 260 W CA -1.758 55.561 57.345 -0.043 0.000 1.031 260 W CB 0.840 30.258 29.460 -0.070 0.000 1.534 260 W HN 0.153 nan 8.180 nan 0.000 0.605 261 L N 1.393 122.734 121.223 0.197 0.000 2.436 261 L HA 0.685 5.024 4.340 -0.002 0.000 0.268 261 L C -0.620 176.365 176.870 0.192 0.000 0.974 261 L CA -0.898 53.960 54.840 0.031 0.000 0.826 261 L CB 1.901 43.912 42.059 -0.080 0.000 1.291 261 L HN 0.609 nan 8.230 nan 0.000 0.406 262 A N 2.950 125.835 122.820 0.107 0.000 2.319 262 A HA 0.825 5.143 4.320 -0.002 0.000 0.310 262 A C -0.931 176.905 177.584 0.420 0.000 1.152 262 A CA -0.502 51.698 52.037 0.271 0.000 0.783 262 A CB 1.085 20.079 19.000 -0.010 0.000 1.184 262 A HN 0.586 nan 8.150 nan 0.000 0.474 263 E N 0.848 121.340 120.200 0.487 0.000 2.367 263 E HA 0.285 4.633 4.350 -0.002 0.000 0.273 263 E C -0.902 175.938 176.600 0.400 0.000 0.903 263 E CA -0.558 56.133 56.400 0.486 0.000 0.764 263 E CB 1.627 31.668 29.700 0.568 0.000 1.252 263 E HN 0.847 nan 8.360 nan 0.000 0.446 267 V N 1.463 121.435 119.914 0.096 0.000 2.711 267 V HA 0.807 4.926 4.120 -0.002 0.000 0.304 267 V C -0.827 175.377 176.094 0.183 0.000 1.097 267 V CA -0.191 62.195 62.300 0.144 0.000 0.906 267 V CB 1.687 33.608 31.823 0.163 0.000 1.015 267 V HN 1.047 nan 8.190 nan 0.000 0.427 268 L N 2.523 123.866 121.223 0.200 0.000 2.303 268 L HA 1.149 5.487 4.340 -0.002 0.000 0.256 268 L C 0.018 176.988 176.870 0.167 0.000 1.034 268 L CA -0.598 54.351 54.840 0.182 0.000 0.832 268 L CB 2.031 44.151 42.059 0.100 0.000 1.403 268 L HN 0.642 nan 8.230 nan 0.000 0.419 269 G N 0.811 109.604 108.800 -0.012 0.000 2.544 269 G HA2 0.678 4.637 3.960 -0.002 0.000 0.313 269 G HA3 0.678 4.637 3.960 -0.002 0.000 0.313 269 G C -1.573 173.223 174.900 -0.173 0.000 1.316 269 G CA -0.483 44.332 45.100 -0.475 0.000 0.944 269 G HN 0.924 nan 8.290 nan 0.000 0.489 270 I N 1.667 122.186 120.570 -0.085 0.000 2.465 270 I HA 0.650 4.818 4.170 -0.002 0.000 0.291 270 I C -0.603 175.638 176.117 0.206 0.000 1.014 270 I CA -0.415 60.962 61.300 0.128 0.000 1.093 270 I CB 2.135 40.291 38.000 0.260 0.000 1.267 270 I HN 0.371 nan 8.210 nan 0.000 0.431 271 T N 6.282 120.920 114.554 0.140 0.000 2.807 271 T HA 0.371 4.719 4.350 -0.002 0.000 0.279 271 T C -0.346 174.145 174.700 -0.349 0.000 0.993 271 T CA -0.689 61.407 62.100 -0.006 0.000 0.970 271 T CB 1.081 69.923 68.868 -0.044 0.000 0.950 271 T HN 0.748 nan 8.240 nan 0.000 0.441 272 N N 2.874 121.105 118.700 -0.782 0.000 2.413 272 N HA 0.335 5.073 4.740 -0.002 0.000 0.266 272 N C -2.340 172.589 175.510 -0.969 0.000 1.238 272 N CA -2.263 49.770 53.050 -1.696 0.000 0.972 272 N CB 0.067 37.377 38.487 -1.962 0.000 1.210 272 N HN 0.099 nan 8.380 nan 0.000 0.547 273 P HA -0.012 nan 4.420 nan 0.000 0.228 273 P C -0.104 177.014 177.300 -0.303 0.000 1.151 273 P CA 1.187 63.994 63.100 -0.489 0.000 0.770 273 P CB 0.184 31.657 31.700 -0.377 0.000 0.786 274 E N -1.556 118.462 120.200 -0.304 0.000 2.463 274 E HA 0.303 4.652 4.350 -0.002 0.000 0.193 274 E C 1.421 177.945 176.600 -0.127 0.000 1.041 274 E CA 0.443 56.741 56.400 -0.169 0.000 0.879 274 E CB -0.587 29.041 29.700 -0.120 0.000 0.997 274 E HN 0.119 nan 8.360 nan 0.000 0.478 275 G N 1.122 109.828 108.800 -0.156 0.000 2.175 275 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.244 275 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.244 275 G C 0.141 175.025 174.900 -0.027 0.000 0.982 275 G CA 0.202 45.253 45.100 -0.083 0.000 0.641 275 G HN 0.357 nan 8.290 nan 0.000 0.527 276 E N 0.694 120.899 120.200 0.009 0.000 2.289 276 E HA 0.521 4.870 4.350 -0.002 0.000 0.278 276 E C -0.152 176.583 176.600 0.226 0.000 1.032 276 E CA -0.462 56.013 56.400 0.125 0.000 0.854 276 E CB 0.460 30.293 29.700 0.222 0.000 1.046 276 E HN 0.286 nan 8.360 nan 0.000 0.409 277 K N 4.092 124.572 120.400 0.134 0.000 2.345 277 K HA 0.335 4.654 4.320 -0.002 0.000 0.255 277 K C -1.166 175.443 176.600 0.015 0.000 0.934 277 K CA -0.684 55.659 56.287 0.093 0.000 0.801 277 K CB 1.064 33.559 32.500 -0.009 0.000 1.137 277 K HN 0.368 nan 8.250 nan 0.000 0.424 278 K N 3.027 123.425 120.400 -0.004 0.000 2.371 278 K HA 0.300 4.618 4.320 -0.002 0.000 0.251 278 K C -1.330 175.209 176.600 -0.101 0.000 0.934 278 K CA -0.891 55.359 56.287 -0.063 0.000 0.798 278 K CB 1.703 34.092 32.500 -0.185 0.000 1.204 278 K HN 0.393 nan 8.250 nan 0.000 0.427 279 Y N 1.638 121.976 120.300 0.062 0.000 2.342 279 Y HA 0.427 4.976 4.550 -0.003 0.000 0.334 279 Y C 0.003 175.953 175.900 0.084 0.000 1.067 279 Y CA -0.641 57.508 58.100 0.082 0.000 1.128 279 Y CB 1.174 39.675 38.460 0.067 0.000 1.200 279 Y HN 0.216 nan 8.280 nan 0.000 0.464 280 L N 2.755 124.123 121.223 0.241 0.000 2.354 280 L HA 0.920 5.258 4.340 -0.002 0.000 0.264 280 L C -0.621 176.336 176.870 0.145 0.000 1.008 280 L CA -1.242 53.700 54.840 0.170 0.000 0.819 280 L CB 2.091 44.227 42.059 0.129 0.000 1.339 280 L HN 0.654 nan 8.230 nan 0.000 0.420 281 A N 1.517 124.399 122.820 0.103 0.000 2.365 281 A HA 0.955 5.274 4.320 -0.002 0.000 0.318 281 A C -0.907 176.647 177.584 -0.051 0.000 1.091 281 A CA -0.441 51.632 52.037 0.061 0.000 0.763 281 A CB 1.750 20.816 19.000 0.110 0.000 1.248 281 A HN 0.783 nan 8.150 nan 0.000 0.442 282 A N 0.720 123.446 122.820 -0.158 0.000 2.422 282 A HA 0.808 5.127 4.320 -0.002 0.000 0.302 282 A C -0.342 176.922 177.584 -0.535 0.000 1.041 282 A CA 0.087 51.866 52.037 -0.430 0.000 0.708 282 A CB 1.361 19.936 19.000 -0.708 0.000 1.257 282 A HN 2.288 nan 8.150 nan 0.000 0.414 283 A N 2.067 124.615 122.820 -0.453 0.000 2.273 283 A HA 0.826 5.145 4.320 -0.002 0.000 0.315 283 A C -0.870 176.595 177.584 -0.199 0.000 1.256 283 A CA -0.267 51.636 52.037 -0.224 0.000 0.851 283 A CB -0.067 19.071 19.000 0.230 0.000 1.172 283 A HN 0.735 nan 8.150 nan 0.000 0.508 284 F N 2.499 122.389 119.950 -0.100 0.000 2.599 284 F HA 0.564 5.089 4.527 -0.002 0.000 0.311 284 F C -2.326 173.384 175.800 -0.151 0.000 1.076 284 F CA -2.444 55.489 58.000 -0.110 0.000 0.937 284 F CB 2.801 41.741 39.000 -0.099 0.000 1.282 284 F HN 0.344 nan 8.300 nan 0.000 0.460 285 P HA 0.105 nan 4.420 nan 0.000 0.284 285 P C -0.627 176.738 177.300 0.108 0.000 1.292 285 P CA -0.606 62.568 63.100 0.124 0.000 0.800 285 P CB 0.848 32.594 31.700 0.076 0.000 1.188 286 S N 0.136 115.934 115.700 0.162 0.000 2.643 286 S HA 0.125 4.593 4.470 -0.002 0.000 0.310 286 S C 0.997 175.609 174.600 0.021 0.000 1.253 286 S CA 0.685 58.953 58.200 0.114 0.000 1.047 286 S CB -1.405 61.858 63.200 0.105 0.000 0.767 286 S HN 0.749 nan 8.310 nan 0.000 0.498 287 A N 2.566 125.394 122.820 0.015 0.000 2.979 287 A HA -0.198 4.121 4.320 -0.002 0.000 0.260 287 A C 1.221 178.769 177.584 -0.060 0.000 1.282 287 A CA 1.052 53.071 52.037 -0.030 0.000 0.971 287 A CB -2.585 16.369 19.000 -0.077 0.000 1.124 287 A HN 1.106 nan 8.150 nan 0.000 0.826 288 C N -1.095 118.202 119.300 -0.005 0.000 3.104 288 C HA 0.566 5.024 4.460 -0.002 0.000 0.284 288 C C 1.951 177.032 174.990 0.152 0.000 1.326 288 C CA 0.420 59.420 59.018 -0.030 0.000 1.725 288 C CB -0.633 27.034 27.740 -0.121 0.000 2.156 288 C HN 2.357 nan 8.230 nan 0.000 0.638 289 G N 1.505 110.437 108.800 0.220 0.000 2.131 289 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.201 289 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.201 289 G C 0.864 176.003 174.900 0.398 0.000 1.000 289 G CA 0.315 45.584 45.100 0.282 0.000 0.680 289 G HN 0.489 nan 8.290 nan 0.000 0.514 290 K N -0.394 120.235 120.400 0.382 0.000 2.002 290 K HA -0.089 4.229 4.320 -0.002 0.000 0.209 290 K C 2.622 179.292 176.600 0.117 0.000 1.048 290 K CA 1.933 58.367 56.287 0.245 0.000 0.930 290 K CB -0.374 32.159 32.500 0.055 0.000 0.714 290 K HN 0.364 nan 8.250 nan 0.000 0.438 291 T N 1.769 116.359 114.554 0.062 0.000 2.759 291 T HA -0.129 4.219 4.350 -0.002 0.000 0.269 291 T C 1.570 176.270 174.700 0.001 0.000 1.042 291 T CA 1.309 63.395 62.100 -0.023 0.000 1.140 291 T CB -0.268 68.570 68.868 -0.051 0.000 0.864 291 T HN 0.273 nan 8.240 nan 0.000 0.455 292 N N 0.907 119.656 118.700 0.082 0.000 2.142 292 N HA -0.038 4.701 4.740 -0.002 0.000 0.186 292 N C 1.863 177.410 175.510 0.061 0.000 1.023 292 N CA 0.905 54.008 53.050 0.089 0.000 0.852 292 N CB -0.284 38.292 38.487 0.148 0.000 0.998 292 N HN 0.245 nan 8.380 nan 0.000 0.424 293 L N 1.464 122.759 121.223 0.121 0.000 2.109 293 L HA 0.134 4.473 4.340 -0.002 0.000 0.207 293 L C 1.155 178.062 176.870 0.061 0.000 1.086 293 L CA 0.650 55.564 54.840 0.123 0.000 0.760 293 L CB -0.703 41.547 42.059 0.319 0.000 0.910 293 L HN -0.029 nan 8.230 nan 0.000 0.437 298 P HA 0.202 nan 4.420 nan 0.000 0.276 298 P C 0.499 177.778 177.300 -0.035 0.000 1.230 298 P CA -0.280 62.798 63.100 -0.035 0.000 0.776 298 P CB 1.232 32.933 31.700 0.001 0.000 0.888 299 S N 2.684 118.342 115.700 -0.070 0.000 2.481 299 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 299 S C 0.961 175.537 174.600 -0.040 0.000 0.996 299 S CA 0.041 58.204 58.200 -0.061 0.000 0.942 299 S CB -0.622 62.522 63.200 -0.093 0.000 0.768 299 S HN 0.379 nan 8.310 nan 0.000 0.520 300 L N 3.227 124.414 121.223 -0.061 0.000 2.410 300 L HA 0.301 4.639 4.340 -0.002 0.000 0.273 300 L C -2.274 174.684 176.870 0.147 0.000 1.144 300 L CA -2.075 52.758 54.840 -0.011 0.000 0.863 300 L CB 0.133 42.062 42.059 -0.216 0.000 1.140 300 L HN 0.048 nan 8.230 nan 0.000 0.463 301 P HA 0.037 nan 4.420 nan 0.000 0.264 301 P C 0.803 178.210 177.300 0.178 0.000 1.193 301 P CA 0.485 63.654 63.100 0.116 0.000 0.763 301 P CB 0.866 32.609 31.700 0.070 0.000 0.810 302 G N 0.774 109.632 108.800 0.097 0.000 2.179 302 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.260 302 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.260 302 G C -0.392 174.453 174.900 -0.092 0.000 0.977 302 G CA -0.463 44.631 45.100 -0.009 0.000 0.641 302 G HN 0.396 nan 8.290 nan 0.000 0.533 303 W N 0.525 121.781 121.300 -0.073 0.000 2.436 303 W HA 0.735 5.393 4.660 -0.002 0.000 0.347 303 W C 0.555 177.036 176.519 -0.064 0.000 1.136 303 W CA -0.565 56.725 57.345 -0.093 0.000 1.286 303 W CB 1.099 30.497 29.460 -0.102 0.000 1.253 303 W HN 0.125 nan 8.180 nan 0.000 0.617 304 K N 1.114 121.615 120.400 0.169 0.000 2.422 304 K HA 0.703 5.021 4.320 -0.002 0.000 0.251 304 K C -1.943 174.723 176.600 0.109 0.000 0.933 304 K CA -0.634 55.711 56.287 0.098 0.000 0.798 304 K CB 1.872 34.388 32.500 0.027 0.000 1.238 304 K HN 0.321 nan 8.250 nan 0.000 0.428 305 V N 3.338 123.298 119.914 0.076 0.000 2.540 305 V HA 0.390 4.508 4.120 -0.002 0.000 0.302 305 V C -0.963 175.155 176.094 0.040 0.000 1.035 305 V CA -0.674 61.663 62.300 0.061 0.000 0.873 305 V CB 1.788 33.643 31.823 0.053 0.000 0.992 305 V HN 0.871 nan 8.190 nan 0.000 0.428 306 E N 2.057 122.278 120.200 0.035 0.000 2.299 306 E HA 0.527 4.876 4.350 -0.002 0.000 0.265 306 E C -1.302 175.346 176.600 0.081 0.000 0.911 306 E CA -0.584 55.848 56.400 0.053 0.000 0.789 306 E CB 2.458 32.197 29.700 0.064 0.000 1.246 306 E HN 0.682 nan 8.360 nan 0.000 0.427 307 C N 2.376 121.730 119.300 0.090 0.000 2.303 307 C HA 0.405 4.863 4.460 -0.002 0.000 0.326 307 C C 1.169 176.268 174.990 0.181 0.000 1.285 307 C CA -0.306 58.773 59.018 0.102 0.000 1.675 307 C CB -0.155 27.608 27.740 0.039 0.000 2.289 307 C HN 0.690 nan 8.230 nan 0.000 0.512 308 V N 4.928 124.982 119.914 0.233 0.000 2.672 308 V HA 0.422 4.541 4.120 -0.002 0.000 0.242 308 V C 1.358 177.640 176.094 0.312 0.000 1.059 308 V CA 1.335 63.822 62.300 0.312 0.000 1.081 308 V CB 0.059 32.065 31.823 0.305 0.000 0.752 308 V HN 1.081 nan 8.190 nan 0.000 0.472 309 G N -0.087 108.860 108.800 0.246 0.000 2.667 309 G HA2 0.433 4.392 3.960 -0.002 0.000 0.294 309 G HA3 0.433 4.392 3.960 -0.002 0.000 0.294 309 G C -0.742 174.250 174.900 0.154 0.000 1.467 309 G CA 0.419 45.680 45.100 0.269 0.000 0.852 309 G HN 0.108 nan 8.290 nan 0.000 0.521 310 D N -0.981 119.507 120.400 0.147 0.000 2.433 310 D HA 0.151 4.790 4.640 -0.002 0.000 0.211 310 D C 0.505 176.839 176.300 0.057 0.000 1.114 310 D CA 0.383 54.387 54.000 0.006 0.000 0.837 310 D CB 1.267 41.945 40.800 -0.202 0.000 0.984 310 D HN 0.344 nan 8.370 nan 0.000 0.505 311 D N -0.797 119.672 120.400 0.116 0.000 2.212 311 D HA 0.212 4.850 4.640 -0.002 0.000 0.311 311 D C -0.141 176.262 176.300 0.172 0.000 1.091 311 D CA 0.151 54.238 54.000 0.145 0.000 0.910 311 D CB 1.203 42.102 40.800 0.163 0.000 1.707 311 D HN -0.005 nan 8.370 nan 0.000 0.522 312 I N 1.395 122.041 120.570 0.125 0.000 2.647 312 I HA 0.704 4.873 4.170 -0.002 0.000 0.295 312 I C -0.915 175.272 176.117 0.117 0.000 1.078 312 I CA -1.108 60.271 61.300 0.132 0.000 1.048 312 I CB 1.718 39.747 38.000 0.049 0.000 1.239 312 I HN -0.000 nan 8.210 nan 0.000 0.421 313 A N 5.153 128.111 122.820 0.230 0.000 2.374 313 A HA 0.792 5.111 4.320 -0.002 0.000 0.305 313 A C -1.656 176.240 177.584 0.520 0.000 1.053 313 A CA -0.430 51.757 52.037 0.250 0.000 0.726 313 A CB 1.365 20.500 19.000 0.227 0.000 1.229 313 A HN 0.629 nan 8.150 nan 0.000 0.431 317 F N 3.753 123.634 119.950 -0.115 0.000 2.578 317 F HA -0.037 4.489 4.527 -0.002 0.000 0.376 317 F C 1.406 177.161 175.800 -0.074 0.000 1.085 317 F CA 0.356 58.245 58.000 -0.184 0.000 1.260 317 F CB 0.429 39.124 39.000 -0.508 0.000 1.095 317 F HN 0.572 nan 8.300 nan 0.000 0.573 318 D N 2.765 123.283 120.400 0.197 0.000 2.451 318 D HA 0.249 4.887 4.640 -0.002 0.000 0.259 318 D C 0.964 177.349 176.300 0.142 0.000 1.201 318 D CA -0.303 53.781 54.000 0.139 0.000 1.028 318 D CB 0.618 41.492 40.800 0.123 0.000 1.095 318 D HN 0.467 nan 8.370 nan 0.000 0.539 319 A N -0.420 122.460 122.820 0.101 0.000 2.076 319 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 319 A C 1.652 179.269 177.584 0.056 0.000 1.160 319 A CA 1.473 53.555 52.037 0.074 0.000 0.653 319 A CB -0.626 18.402 19.000 0.048 0.000 0.801 319 A HN 0.482 nan 8.150 nan 0.000 0.455 320 Q N -1.583 118.261 119.800 0.074 0.000 2.204 320 Q HA 0.393 4.731 4.340 -0.002 0.000 0.209 320 Q C 1.047 176.987 176.000 -0.100 0.000 0.861 320 Q CA 0.646 56.461 55.803 0.020 0.000 0.971 320 Q CB 0.176 28.974 28.738 0.100 0.000 1.095 320 Q HN 0.837 nan 8.270 nan 0.000 0.486 321 G N -0.274 108.497 108.800 -0.049 0.000 2.179 321 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 321 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 321 G C -0.062 174.806 174.900 -0.053 0.000 0.977 321 G CA -0.132 44.872 45.100 -0.159 0.000 0.641 321 G HN 0.465 nan 8.290 nan 0.000 0.533 322 H N -0.472 118.695 119.070 0.161 0.000 2.652 322 H HA 0.365 4.919 4.556 -0.003 0.000 0.349 322 H C 0.287 175.717 175.328 0.169 0.000 1.099 322 H CA -0.387 55.760 56.048 0.164 0.000 1.417 322 H CB 1.608 31.414 29.762 0.073 0.000 1.457 322 H HN 0.137 nan 8.280 nan 0.000 0.568 323 L N 4.780 126.092 121.223 0.149 0.000 2.407 323 L HA 0.068 4.406 4.340 -0.002 0.000 0.282 323 L C 0.297 177.140 176.870 -0.045 0.000 1.110 323 L CA 0.131 54.873 54.840 -0.164 0.000 0.863 323 L CB -0.281 41.656 42.059 -0.203 0.000 1.207 323 L HN 0.376 nan 8.230 nan 0.000 0.454 324 R N 4.338 124.803 120.500 -0.057 0.000 2.312 324 R HA 0.683 5.021 4.340 -0.002 0.000 0.311 324 R C -0.591 175.689 176.300 -0.034 0.000 1.004 324 R CA -0.505 55.569 56.100 -0.043 0.000 0.902 324 R CB 1.464 31.741 30.300 -0.038 0.000 1.073 324 R HN 0.678 nan 8.270 nan 0.000 0.457 325 A N 4.515 127.314 122.820 -0.035 0.000 2.318 325 A HA 0.616 4.934 4.320 -0.002 0.000 0.324 325 A C 0.106 177.677 177.584 -0.021 0.000 1.170 325 A CA -0.814 51.231 52.037 0.014 0.000 0.810 325 A CB 0.577 19.603 19.000 0.043 0.000 1.198 325 A HN 0.801 nan 8.150 nan 0.000 0.484 326 I N -0.150 120.426 120.570 0.010 0.000 2.797 326 I HA 0.638 4.806 4.170 -0.002 0.000 0.307 326 I C -0.412 175.673 176.117 -0.053 0.000 1.033 326 I CA -1.016 60.259 61.300 -0.042 0.000 1.071 326 I CB 2.091 40.042 38.000 -0.081 0.000 1.255 326 I HN 0.489 nan 8.210 nan 0.000 0.445 327 N N 5.174 123.836 118.700 -0.063 0.000 2.426 327 N HA 0.410 5.149 4.740 -0.002 0.000 0.257 327 N C -2.028 173.335 175.510 -0.245 0.000 1.002 327 N CA -2.626 50.385 53.050 -0.066 0.000 0.942 327 N CB 1.248 39.808 38.487 0.122 0.000 1.112 327 N HN 0.486 nan 8.380 nan 0.000 0.499 328 P HA 0.119 nan 4.420 nan 0.000 0.257 328 P C -0.606 176.435 177.300 -0.431 0.000 1.281 328 P CA 0.382 63.034 63.100 -0.747 0.000 0.826 328 P CB 0.434 31.047 31.700 -1.811 0.000 1.237 329 E N -0.069 119.999 120.200 -0.219 0.000 2.239 329 E HA 0.227 4.576 4.350 -0.002 0.000 0.261 329 E C 0.091 176.717 176.600 0.044 0.000 1.016 329 E CA -0.564 55.779 56.400 -0.095 0.000 0.882 329 E CB 0.629 30.302 29.700 -0.045 0.000 1.190 329 E HN -0.165 nan 8.360 nan 0.000 0.415 330 N N -0.718 117.998 118.700 0.026 0.000 2.184 330 N HA 0.173 4.911 4.740 -0.002 0.000 0.206 330 N C -0.579 174.891 175.510 -0.067 0.000 1.151 330 N CA 0.070 53.185 53.050 0.110 0.000 0.878 330 N CB 1.148 39.661 38.487 0.043 0.000 1.014 330 N HN 0.502 nan 8.380 nan 0.000 0.512 331 G N -1.253 107.440 108.800 -0.180 0.000 2.663 331 G HA2 0.489 4.448 3.960 -0.002 0.000 0.299 331 G HA3 0.489 4.448 3.960 -0.002 0.000 0.299 331 G C -1.717 173.004 174.900 -0.299 0.000 1.372 331 G CA -0.735 44.140 45.100 -0.376 0.000 0.781 331 G HN 0.041 nan 8.290 nan 0.000 0.491 332 F N -0.022 119.962 119.950 0.057 0.000 2.449 332 F HA 0.464 4.990 4.527 -0.003 0.000 0.342 332 F C -0.658 175.223 175.800 0.135 0.000 1.127 332 F CA -0.772 57.291 58.000 0.105 0.000 0.975 332 F CB 2.495 41.602 39.000 0.179 0.000 1.146 332 F HN 0.304 nan 8.300 nan 0.000 0.444 333 F N 3.368 123.358 119.950 0.066 0.000 2.441 333 F HA 0.517 5.042 4.527 -0.003 0.000 0.337 333 F C 0.553 176.165 175.800 -0.313 0.000 1.182 333 F CA -0.930 56.995 58.000 -0.126 0.000 1.279 333 F CB -0.039 38.902 39.000 -0.098 0.000 1.614 333 F HN 0.435 nan 8.300 nan 0.000 0.574 334 G N 2.801 111.024 108.800 -0.962 0.000 2.370 334 G HA2 0.382 4.341 3.960 -0.002 0.000 0.272 334 G HA3 0.382 4.341 3.960 -0.002 0.000 0.272 334 G C -0.570 173.529 174.900 -1.336 0.000 1.208 334 G CA -0.512 43.745 45.100 -1.404 0.000 0.856 334 G HN 0.282 nan 8.290 nan 0.000 0.500 335 V N 2.309 121.807 119.914 -0.694 0.000 2.540 335 V HA 0.169 4.288 4.120 -0.002 0.000 0.297 335 V C 1.461 177.232 176.094 -0.538 0.000 1.024 335 V CA 0.875 62.877 62.300 -0.495 0.000 1.105 335 V CB 0.782 32.446 31.823 -0.264 0.000 0.938 335 V HN 0.975 nan 8.190 nan 0.000 0.482 336 A N 7.766 130.234 122.820 -0.587 0.000 1.871 336 A HA 0.243 4.561 4.320 -0.002 0.000 0.211 336 A C -1.422 175.426 177.584 -1.225 0.000 1.207 336 A CA 0.416 51.910 52.037 -0.904 0.000 0.620 336 A CB -0.927 17.438 19.000 -1.058 0.000 0.860 336 A HN 0.715 nan 8.150 nan 0.000 0.450 337 P HA 0.260 nan 4.420 nan 0.000 0.267 337 P C 0.921 178.071 177.300 -0.250 0.000 1.200 337 P CA 1.838 64.646 63.100 -0.487 0.000 0.772 337 P CB 0.465 32.048 31.700 -0.194 0.000 0.855 338 G N 1.327 110.127 108.800 -0.001 0.000 2.267 338 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.257 338 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.257 338 G C 0.270 175.221 174.900 0.085 0.000 0.998 338 G CA 0.339 45.476 45.100 0.062 0.000 0.620 338 G HN 0.621 nan 8.290 nan 0.000 0.529 339 T N 1.888 116.485 114.554 0.072 0.000 2.870 339 T HA 0.546 4.895 4.350 -0.002 0.000 0.300 339 T C 0.432 175.326 174.700 0.322 0.000 0.989 339 T CA 0.863 63.074 62.100 0.185 0.000 1.139 339 T CB 1.318 70.275 68.868 0.149 0.000 0.920 339 T HN 1.535 nan 8.240 nan 0.000 0.537 340 S N 1.272 117.047 115.700 0.126 0.000 2.615 340 S HA 0.386 4.854 4.470 -0.002 0.000 0.269 340 S C 0.860 175.454 174.600 -0.010 0.000 1.161 340 S CA -0.900 57.330 58.200 0.049 0.000 0.817 340 S CB 0.851 64.036 63.200 -0.026 0.000 1.131 340 S HN 0.201 nan 8.310 nan 0.000 0.467 341 V N 1.624 121.518 119.914 -0.034 0.000 2.392 341 V HA -0.171 3.947 4.120 -0.002 0.000 0.249 341 V C 2.511 178.561 176.094 -0.074 0.000 1.059 341 V CA 2.314 64.587 62.300 -0.045 0.000 1.051 341 V CB -0.891 30.906 31.823 -0.044 0.000 0.658 341 V HN 0.885 nan 8.190 nan 0.000 0.455 342 K N -0.277 120.055 120.400 -0.113 0.000 2.076 342 K HA -0.094 4.224 4.320 -0.002 0.000 0.204 342 K C 2.227 178.676 176.600 -0.251 0.000 1.051 342 K CA 1.720 57.906 56.287 -0.168 0.000 0.949 342 K CB -0.221 32.158 32.500 -0.201 0.000 0.726 342 K HN 0.700 nan 8.250 nan 0.000 0.443 343 T N -1.875 112.500 114.554 -0.300 0.000 3.009 343 T HA 0.015 4.363 4.350 -0.002 0.000 0.258 343 T C 0.842 175.492 174.700 -0.083 0.000 1.063 343 T CA 0.461 62.309 62.100 -0.420 0.000 1.139 343 T CB 0.151 68.719 68.868 -0.499 0.000 0.890 343 T HN -0.080 nan 8.240 nan 0.000 0.471 344 N N 1.366 120.040 118.700 -0.044 0.000 2.732 344 N HA 0.269 5.008 4.740 -0.002 0.000 0.235 344 N C -2.619 172.886 175.510 -0.009 0.000 1.466 344 N CA -1.647 51.406 53.050 0.005 0.000 0.751 344 N CB 1.624 40.139 38.487 0.046 0.000 1.317 344 N HN 0.027 nan 8.380 nan 0.000 0.525 345 P HA -0.025 nan 4.420 nan 0.000 0.219 345 P C 0.841 178.128 177.300 -0.021 0.000 1.150 345 P CA 0.949 64.035 63.100 -0.023 0.000 0.814 345 P CB 0.596 32.279 31.700 -0.028 0.000 0.787 346 N N 0.338 119.026 118.700 -0.022 0.000 2.188 346 N HA -0.077 4.661 4.740 -0.002 0.000 0.184 346 N C 1.903 177.394 175.510 -0.032 0.000 1.018 346 N CA 1.416 54.453 53.050 -0.022 0.000 0.858 346 N CB -0.865 37.609 38.487 -0.021 0.000 0.989 346 N HN 0.086 nan 8.380 nan 0.000 0.426 347 A N 2.009 124.803 122.820 -0.044 0.000 1.908 347 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 347 A C 2.208 179.721 177.584 -0.119 0.000 1.181 347 A CA 0.910 52.900 52.037 -0.079 0.000 0.627 347 A CB -0.518 18.466 19.000 -0.026 0.000 0.818 347 A HN 0.115 nan 8.150 nan 0.000 0.445 348 I N -0.106 120.433 120.570 -0.052 0.000 2.163 348 I HA -0.264 3.904 4.170 -0.002 0.000 0.243 348 I C 2.297 178.381 176.117 -0.054 0.000 1.085 348 I CA 1.921 63.199 61.300 -0.037 0.000 1.347 348 I CB -1.085 36.914 38.000 -0.001 0.000 1.044 348 I HN 0.398 nan 8.210 nan 0.000 0.408 349 K N 0.091 120.468 120.400 -0.039 0.000 2.097 349 K HA -0.138 4.180 4.320 -0.002 0.000 0.206 349 K C 2.028 178.600 176.600 -0.047 0.000 1.049 349 K CA 1.753 58.021 56.287 -0.031 0.000 0.933 349 K CB -0.304 32.186 32.500 -0.016 0.000 0.717 349 K HN 0.296 nan 8.250 nan 0.000 0.442 350 T N 2.172 116.691 114.554 -0.058 0.000 2.665 350 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 350 T C 1.707 176.336 174.700 -0.119 0.000 1.035 350 T CA 1.630 63.694 62.100 -0.061 0.000 1.151 350 T CB -0.286 68.583 68.868 0.002 0.000 0.862 350 T HN 0.405 nan 8.240 nan 0.000 0.438 351 I N -0.568 119.884 120.570 -0.197 0.000 3.749 351 I HA 0.164 4.332 4.170 -0.002 0.000 0.314 351 I C 1.681 177.714 176.117 -0.140 0.000 1.267 351 I CA 0.140 61.304 61.300 -0.227 0.000 1.169 351 I CB -0.328 37.453 38.000 -0.365 0.000 1.009 351 I HN -0.044 nan 8.210 nan 0.000 0.444 352 Q N 2.303 122.041 119.800 -0.104 0.000 2.297 352 Q HA 0.029 4.367 4.340 -0.002 0.000 0.208 352 Q C 0.082 176.071 176.000 -0.019 0.000 0.981 352 Q CA 1.270 57.030 55.803 -0.072 0.000 0.876 352 Q CB -0.106 28.634 28.738 0.004 0.000 0.921 352 Q HN 0.685 nan 8.270 nan 0.000 0.446 353 K N -0.263 120.129 120.400 -0.013 0.000 2.509 353 K HA 0.273 4.591 4.320 -0.002 0.000 0.266 353 K C -0.444 176.174 176.600 0.031 0.000 0.987 353 K CA -0.947 55.364 56.287 0.041 0.000 0.868 353 K CB 1.346 33.873 32.500 0.044 0.000 1.421 353 K HN -0.173 nan 8.250 nan 0.000 0.444 354 N N 0.746 119.499 118.700 0.087 0.000 2.707 354 N HA -0.157 4.581 4.740 -0.002 0.000 0.253 354 N C -1.244 174.296 175.510 0.049 0.000 0.998 354 N CA 1.208 54.316 53.050 0.098 0.000 0.751 354 N CB -1.065 37.456 38.487 0.055 0.000 0.920 354 N HN 0.559 nan 8.380 nan 0.000 0.539 355 T N 0.616 115.202 114.554 0.054 0.000 2.886 355 T HA 0.628 4.976 4.350 -0.002 0.000 0.292 355 T C 0.579 175.249 174.700 -0.051 0.000 1.012 355 T CA -0.489 61.551 62.100 -0.100 0.000 0.982 355 T CB 1.943 70.627 68.868 -0.305 0.000 1.018 355 T HN 0.067 nan 8.240 nan 0.000 0.451 356 I N 3.243 123.756 120.570 -0.094 0.000 2.359 356 I HA 0.487 4.656 4.170 -0.002 0.000 0.294 356 I C -0.847 175.236 176.117 -0.057 0.000 0.987 356 I CA -0.592 60.756 61.300 0.080 0.000 1.225 356 I CB 0.912 38.958 38.000 0.077 0.000 1.366 356 I HN 0.496 nan 8.210 nan 0.000 0.466 357 F N 2.974 123.079 119.950 0.259 0.000 2.523 357 F HA 0.616 5.142 4.527 -0.002 0.000 0.329 357 F C 0.239 176.179 175.800 0.234 0.000 1.061 357 F CA -0.544 57.595 58.000 0.231 0.000 0.967 357 F CB 2.183 41.333 39.000 0.251 0.000 1.218 357 F HN 0.190 nan 8.300 nan 0.000 0.480 358 T N 1.770 116.545 114.554 0.368 0.000 3.109 358 T HA 0.258 4.606 4.350 -0.002 0.000 0.311 358 T C -0.773 174.035 174.700 0.179 0.000 1.011 358 T CA -0.909 61.347 62.100 0.260 0.000 1.026 358 T CB 0.905 69.912 68.868 0.232 0.000 1.047 358 T HN 0.614 nan 8.240 nan 0.000 0.448 359 N N 0.154 118.964 118.700 0.182 0.000 2.818 359 N HA -0.134 4.604 4.740 -0.002 0.000 0.250 359 N C 0.050 175.661 175.510 0.168 0.000 1.108 359 N CA 1.196 54.354 53.050 0.180 0.000 0.745 359 N CB -1.783 36.671 38.487 -0.055 0.000 1.104 359 N HN 0.712 nan 8.380 nan 0.000 0.557 360 V N -3.341 116.714 119.914 0.236 0.000 3.211 360 V HA 0.958 5.076 4.120 -0.002 0.000 0.319 360 V C 0.893 177.127 176.094 0.234 0.000 1.096 360 V CA -0.504 61.943 62.300 0.245 0.000 1.029 360 V CB 1.685 33.719 31.823 0.351 0.000 1.137 360 V HN 0.260 nan 8.190 nan 0.000 0.453 361 A N 0.586 123.516 122.820 0.184 0.000 2.304 361 A HA 0.627 4.945 4.320 -0.002 0.000 0.271 361 A C -0.000 177.627 177.584 0.071 0.000 1.091 361 A CA -0.423 51.675 52.037 0.102 0.000 0.812 361 A CB 0.524 19.520 19.000 -0.008 0.000 1.056 361 A HN 1.043 nan 8.150 nan 0.000 0.489 362 E N 0.486 120.708 120.200 0.036 0.000 2.176 362 E HA 0.439 4.788 4.350 -0.002 0.000 0.267 362 E C -0.190 176.385 176.600 -0.041 0.000 0.893 362 E CA -0.548 55.856 56.400 0.006 0.000 0.761 362 E CB 1.122 30.838 29.700 0.026 0.000 1.133 362 E HN 0.787 nan 8.360 nan 0.000 0.409 363 T N 0.968 115.478 114.554 -0.073 0.000 2.868 363 T HA 0.061 4.409 4.350 -0.002 0.000 0.292 363 T C 1.389 176.035 174.700 -0.090 0.000 1.028 363 T CA -0.030 61.999 62.100 -0.118 0.000 1.059 363 T CB 1.396 70.175 68.868 -0.148 0.000 0.991 363 T HN 0.466 nan 8.240 nan 0.000 0.531 364 S N 0.407 116.055 115.700 -0.088 0.000 2.440 364 S HA -0.151 4.318 4.470 -0.002 0.000 0.238 364 S C 1.043 175.593 174.600 -0.082 0.000 1.010 364 S CA 0.932 59.090 58.200 -0.070 0.000 0.972 364 S CB -0.736 62.428 63.200 -0.060 0.000 0.774 364 S HN 0.922 nan 8.310 nan 0.000 0.501 365 D N 0.552 120.890 120.400 -0.104 0.000 2.370 365 D HA 0.343 4.982 4.640 -0.002 0.000 0.230 365 D C 1.125 177.329 176.300 -0.161 0.000 1.143 365 D CA 0.208 54.135 54.000 -0.121 0.000 0.834 365 D CB -0.762 39.962 40.800 -0.127 0.000 0.944 365 D HN 0.498 nan 8.370 nan 0.000 0.504 366 G N -0.902 107.813 108.800 -0.141 0.000 2.182 366 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.248 366 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.248 366 G C 0.483 175.244 174.900 -0.231 0.000 1.042 366 G CA -0.130 44.874 45.100 -0.161 0.000 0.775 366 G HN 0.803 nan 8.290 nan 0.000 0.501 367 G N -1.678 107.014 108.800 -0.181 0.000 2.601 367 G HA2 0.923 4.881 3.960 -0.002 0.000 0.317 367 G HA3 0.923 4.881 3.960 -0.002 0.000 0.317 367 G C 0.283 175.199 174.900 0.025 0.000 1.246 367 G CA 0.099 45.134 45.100 -0.109 0.000 1.012 367 G HN 1.461 nan 8.290 nan 0.000 0.494 368 V N -2.606 117.324 119.914 0.026 0.000 3.096 368 V HA 0.842 4.961 4.120 -0.002 0.000 0.319 368 V C -0.834 175.142 176.094 -0.196 0.000 1.082 368 V CA -1.144 61.054 62.300 -0.170 0.000 1.022 368 V CB 1.582 33.117 31.823 -0.479 0.000 1.103 368 V HN 0.703 nan 8.190 nan 0.000 0.455 369 Y N 1.010 121.095 120.300 -0.358 0.000 2.581 369 Y HA 0.754 5.302 4.550 -0.002 0.000 0.337 369 Y C -1.447 174.280 175.900 -0.289 0.000 1.108 369 Y CA -1.039 56.762 58.100 -0.499 0.000 1.033 369 Y CB 2.210 40.491 38.460 -0.298 0.000 1.318 369 Y HN 1.091 nan 8.280 nan 0.000 0.459 370 W N 0.943 121.997 121.300 -0.409 0.000 2.989 370 W HA 0.619 5.278 4.660 -0.002 0.000 0.344 370 W C -1.506 174.833 176.519 -0.299 0.000 1.233 370 W CA -1.146 56.042 57.345 -0.262 0.000 1.187 370 W CB 0.140 29.503 29.460 -0.161 0.000 1.443 370 W HN 0.381 nan 8.180 nan 0.000 0.573 371 E N 0.950 121.242 120.200 0.153 0.000 2.529 371 E HA 0.377 4.725 4.350 -0.002 0.000 0.259 371 E C 1.190 177.911 176.600 0.202 0.000 0.966 371 E CA 2.533 59.001 56.400 0.114 0.000 0.937 371 E CB 0.162 29.915 29.700 0.088 0.000 0.923 371 E HN 1.186 nan 8.360 nan 0.000 0.468 372 G N 3.068 111.926 108.800 0.096 0.000 2.159 372 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.256 372 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.256 372 G C 0.889 175.834 174.900 0.075 0.000 0.977 372 G CA 0.285 45.440 45.100 0.092 0.000 0.652 372 G HN 0.616 nan 8.290 nan 0.000 0.531 373 I N 0.456 120.977 120.570 -0.081 0.000 2.614 373 I HA 0.009 4.178 4.170 -0.002 0.000 0.258 373 I C 1.327 177.314 176.117 -0.217 0.000 1.189 373 I CA 1.446 62.579 61.300 -0.278 0.000 1.462 373 I CB -0.040 37.351 38.000 -1.015 0.000 1.092 373 I HN 0.295 nan 8.210 nan 0.000 0.442 374 D N 2.644 122.942 120.400 -0.171 0.000 2.697 374 D HA -0.275 4.364 4.640 -0.002 0.000 0.235 374 D C -0.084 176.162 176.300 -0.090 0.000 1.167 374 D CA 0.859 54.805 54.000 -0.090 0.000 0.656 374 D CB -0.956 39.801 40.800 -0.070 0.000 1.025 374 D HN 0.602 nan 8.370 nan 0.000 0.419 375 E N 0.486 120.628 120.200 -0.098 0.000 2.373 375 E HA 0.362 4.710 4.350 -0.002 0.000 0.251 375 E C -2.491 174.155 176.600 0.078 0.000 0.923 375 E CA -1.971 54.406 56.400 -0.040 0.000 0.798 375 E CB 1.134 30.771 29.700 -0.104 0.000 1.303 375 E HN 0.073 nan 8.360 nan 0.000 0.412 376 P HA -0.000 nan 4.420 nan 0.000 0.264 376 P C -0.662 176.671 177.300 0.054 0.000 1.193 376 P CA 0.205 63.347 63.100 0.069 0.000 0.763 376 P CB 0.483 32.201 31.700 0.030 0.000 0.810 377 L N 2.064 123.308 121.223 0.035 0.000 2.397 377 L HA 0.386 4.724 4.340 -0.002 0.000 0.271 377 L C 1.087 177.939 176.870 -0.030 0.000 1.148 377 L CA -0.699 54.123 54.840 -0.032 0.000 0.825 377 L CB 0.475 42.467 42.059 -0.111 0.000 1.117 377 L HN 0.430 nan 8.230 nan 0.000 0.456 378 A N 2.080 124.877 122.820 -0.040 0.000 2.366 378 A HA 0.293 4.611 4.320 -0.002 0.000 0.250 378 A C 0.451 178.011 177.584 -0.040 0.000 1.099 378 A CA -0.269 51.747 52.037 -0.036 0.000 0.794 378 A CB 0.163 19.139 19.000 -0.040 0.000 1.056 378 A HN 0.787 nan 8.150 nan 0.000 0.499 379 S N -0.150 115.530 115.700 -0.033 0.000 2.525 379 S HA 0.424 4.893 4.470 -0.002 0.000 0.285 379 S C 1.061 175.639 174.600 -0.037 0.000 1.283 379 S CA 0.175 58.356 58.200 -0.032 0.000 1.072 379 S CB 0.122 63.306 63.200 -0.026 0.000 0.867 379 S HN 2.559 nan 8.310 nan 0.000 0.492 380 G N 1.599 110.376 108.800 -0.038 0.000 2.143 380 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.249 380 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.249 380 G C -0.028 174.842 174.900 -0.050 0.000 0.981 380 G CA -0.039 45.037 45.100 -0.040 0.000 0.665 380 G HN 1.143 nan 8.290 nan 0.000 0.528 381 V N 2.025 121.902 119.914 -0.062 0.000 2.407 381 V HA 0.700 4.818 4.120 -0.002 0.000 0.278 381 V C 0.926 176.966 176.094 -0.089 0.000 1.037 381 V CA 0.361 62.613 62.300 -0.081 0.000 0.900 381 V CB 1.342 33.107 31.823 -0.097 0.000 0.983 381 V HN 0.671 nan 8.190 nan 0.000 0.459 382 T N 3.164 117.671 114.554 -0.079 0.000 2.938 382 T HA 0.803 5.151 4.350 -0.002 0.000 0.285 382 T C -0.506 174.144 174.700 -0.084 0.000 1.028 382 T CA -0.790 61.271 62.100 -0.066 0.000 1.005 382 T CB 1.874 70.723 68.868 -0.032 0.000 1.157 382 T HN 0.291 nan 8.240 nan 0.000 0.550 383 I N 0.690 121.239 120.570 -0.035 0.000 2.474 383 I HA 0.411 4.580 4.170 -0.002 0.000 0.294 383 I C -0.271 175.878 176.117 0.053 0.000 1.005 383 I CA -0.772 60.505 61.300 -0.038 0.000 1.113 383 I CB 2.358 40.357 38.000 -0.001 0.000 1.289 383 I HN 0.638 nan 8.210 nan 0.000 0.436 384 T N 4.068 118.636 114.554 0.025 0.000 2.779 384 T HA 0.282 4.631 4.350 -0.002 0.000 0.280 384 T C 0.170 174.895 174.700 0.041 0.000 0.987 384 T CA -0.580 61.553 62.100 0.056 0.000 0.966 384 T CB 1.261 70.149 68.868 0.033 0.000 0.933 384 T HN 0.764 nan 8.240 nan 0.000 0.442 385 S N 3.719 119.454 115.700 0.059 0.000 2.606 385 S HA 0.086 4.555 4.470 -0.002 0.000 0.257 385 S C 1.564 176.208 174.600 0.074 0.000 1.327 385 S CA -0.760 57.446 58.200 0.011 0.000 0.984 385 S CB 0.300 63.535 63.200 0.059 0.000 0.941 385 S HN 0.901 nan 8.310 nan 0.000 0.576 386 W N 0.615 121.896 121.300 -0.032 0.000 2.611 386 W HA 0.126 4.784 4.660 -0.002 0.000 0.251 386 W C 0.302 176.828 176.519 0.011 0.000 1.265 386 W CA 0.416 57.764 57.345 0.005 0.000 1.295 386 W CB -0.965 28.508 29.460 0.022 0.000 1.129 386 W HN 0.560 nan 8.180 nan 0.000 0.630 387 K N 1.067 121.053 120.400 -0.690 0.000 2.410 387 K HA -0.030 4.289 4.320 -0.002 0.000 0.200 387 K C 0.217 176.665 176.600 -0.253 0.000 1.023 387 K CA -0.125 55.792 56.287 -0.617 0.000 1.149 387 K CB -0.602 31.541 32.500 -0.593 0.000 0.859 387 K HN -0.015 nan 8.250 nan 0.000 0.514 388 N N 1.656 120.278 118.700 -0.130 0.000 2.815 388 N HA -0.132 4.607 4.740 -0.002 0.000 0.248 388 N C -1.340 174.156 175.510 -0.023 0.000 1.110 388 N CA 0.778 53.800 53.050 -0.048 0.000 0.699 388 N CB -0.908 37.550 38.487 -0.049 0.000 1.040 388 N HN 0.375 nan 8.380 nan 0.000 0.555 389 K N 0.214 120.616 120.400 0.004 0.000 2.422 389 K HA 0.329 4.648 4.320 -0.002 0.000 0.251 389 K C -0.141 176.516 176.600 0.095 0.000 0.933 389 K CA -0.862 55.447 56.287 0.038 0.000 0.798 389 K CB 1.987 34.511 32.500 0.040 0.000 1.238 389 K HN 0.133 nan 8.250 nan 0.000 0.428 390 E N 1.540 121.787 120.200 0.078 0.000 2.452 390 E HA -0.015 4.334 4.350 -0.002 0.000 0.261 390 E C -1.369 175.338 176.600 0.177 0.000 0.987 390 E CA 0.150 56.612 56.400 0.102 0.000 0.926 390 E CB 0.530 30.259 29.700 0.048 0.000 0.934 390 E HN 0.430 nan 8.360 nan 0.000 0.452 391 W N 3.776 125.068 121.300 -0.014 0.000 2.882 391 W HA 0.581 5.239 4.660 -0.002 0.000 0.345 391 W C -1.105 175.411 176.519 -0.005 0.000 1.125 391 W CA -0.129 57.218 57.345 0.003 0.000 1.167 391 W CB 1.510 30.987 29.460 0.029 0.000 1.431 391 W HN 0.699 nan 8.180 nan 0.000 0.543 392 S N 0.461 115.617 115.700 -0.906 0.000 2.671 392 S HA 0.392 4.861 4.470 -0.002 0.000 0.277 392 S C -0.010 173.539 174.600 -1.751 0.000 1.165 392 S CA -0.167 57.482 58.200 -0.919 0.000 0.822 392 S CB 1.195 64.128 63.200 -0.445 0.000 1.150 392 S HN 0.519 nan 8.310 nan 0.000 0.479 393 S N 0.428 115.528 115.700 -0.999 0.000 2.515 393 S HA -0.002 4.467 4.470 -0.002 0.000 0.231 393 S C 1.001 175.360 174.600 -0.400 0.000 0.987 393 S CA 0.868 58.683 58.200 -0.643 0.000 0.936 393 S CB -0.652 62.434 63.200 -0.190 0.000 0.766 393 S HN 0.803 nan 8.310 nan 0.000 0.528 394 E N 1.241 121.205 120.200 -0.394 0.000 2.435 394 E HA 0.086 4.434 4.350 -0.002 0.000 0.195 394 E C 0.429 176.901 176.600 -0.212 0.000 1.029 394 E CA 0.031 56.295 56.400 -0.227 0.000 0.865 394 E CB 0.063 29.660 29.700 -0.172 0.000 0.833 394 E HN 0.360 nan 8.360 nan 0.000 0.510 395 D N 0.352 120.564 120.400 -0.313 0.000 2.398 395 D HA 0.079 4.717 4.640 -0.002 0.000 0.247 395 D C 0.674 176.933 176.300 -0.069 0.000 1.227 395 D CA -0.106 53.794 54.000 -0.167 0.000 0.980 395 D CB 1.104 41.825 40.800 -0.133 0.000 1.106 395 D HN 0.061 nan 8.370 nan 0.000 0.493 396 G N 0.246 109.052 108.800 0.009 0.000 3.814 396 G HA2 0.213 4.172 3.960 -0.002 0.000 0.293 396 G HA3 0.213 4.172 3.960 -0.002 0.000 0.293 396 G C -0.055 174.923 174.900 0.130 0.000 1.243 396 G CA -0.223 44.910 45.100 0.056 0.000 1.053 396 G HN 0.496 nan 8.290 nan 0.000 0.562 397 E N 0.222 120.555 120.200 0.223 0.000 2.367 397 E HA 0.571 4.920 4.350 -0.002 0.000 0.273 397 E C -3.079 173.841 176.600 0.534 0.000 0.903 397 E CA -2.409 54.185 56.400 0.325 0.000 0.764 397 E CB 2.636 32.508 29.700 0.285 0.000 1.252 397 E HN -0.083 nan 8.360 nan 0.000 0.446 398 P HA 0.064 nan 4.420 nan 0.000 0.278 398 P C 0.992 178.362 177.300 0.117 0.000 1.238 398 P CA -0.543 62.716 63.100 0.264 0.000 0.794 398 P CB 0.804 32.556 31.700 0.086 0.000 0.955 399 C N 0.348 119.373 119.300 -0.459 0.000 2.481 399 C HA 0.485 4.944 4.460 -0.002 0.000 0.275 399 C C 1.016 175.933 174.990 -0.120 0.000 1.419 399 C CA 0.168 58.650 59.018 -0.895 0.000 1.773 399 C CB -1.458 25.244 27.740 -1.731 0.000 1.862 399 C HN 0.597 nan 8.230 nan 0.000 0.530 400 A N -0.168 122.604 122.820 -0.080 0.000 2.380 400 A HA 0.581 4.900 4.320 -0.002 0.000 0.315 400 A C -0.380 176.918 177.584 -0.476 0.000 1.101 400 A CA -0.397 51.571 52.037 -0.116 0.000 0.771 400 A CB 0.184 19.190 19.000 0.009 0.000 1.287 400 A HN 0.572 nan 8.150 nan 0.000 0.436 401 H N 1.483 119.873 119.070 -1.133 0.000 2.871 401 H HA 0.106 4.660 4.556 -0.003 0.000 0.355 401 H C -1.864 173.153 175.328 -0.518 0.000 1.092 401 H CA -0.673 54.687 56.048 -1.147 0.000 1.420 401 H CB 1.289 30.074 29.762 -1.628 0.000 1.400 401 H HN 0.251 nan 8.280 nan 0.000 0.604 402 P HA -0.018 nan 4.420 nan 0.000 0.233 402 P C 0.633 177.765 177.300 -0.280 0.000 1.167 402 P CA 0.944 63.768 63.100 -0.460 0.000 0.770 402 P CB 0.342 31.795 31.700 -0.412 0.000 0.837 403 N N -0.467 118.151 118.700 -0.136 0.000 2.282 403 N HA 0.072 4.810 4.740 -0.002 0.000 0.240 403 N C -0.304 175.208 175.510 0.003 0.000 1.182 403 N CA 0.007 53.048 53.050 -0.014 0.000 0.874 403 N CB 0.470 38.993 38.487 0.061 0.000 1.126 403 N HN 0.054 nan 8.380 nan 0.000 0.516 404 S N 0.490 116.156 115.700 -0.056 0.000 2.559 404 S HA 0.190 4.658 4.470 -0.002 0.000 0.282 404 S C 0.300 174.764 174.600 -0.226 0.000 1.336 404 S CA -0.099 58.041 58.200 -0.101 0.000 1.037 404 S CB 1.348 64.480 63.200 -0.113 0.000 0.853 404 S HN 0.158 nan 8.310 nan 0.000 0.523 405 R N 0.680 121.034 120.500 -0.242 0.000 2.854 405 R HA 0.616 4.954 4.340 -0.002 0.000 0.271 405 R C -0.856 175.269 176.300 -0.293 0.000 0.994 405 R CA -0.673 55.110 56.100 -0.529 0.000 0.945 405 R CB 1.468 31.239 30.300 -0.882 0.000 1.194 405 R HN 0.774 nan 8.270 nan 0.000 0.476 406 F N -1.410 118.326 119.950 -0.356 0.000 2.575 406 F HA 0.724 5.250 4.527 -0.003 0.000 0.330 406 F C -0.363 175.220 175.800 -0.361 0.000 1.056 406 F CA -1.646 56.111 58.000 -0.404 0.000 0.964 406 F CB 1.159 39.899 39.000 -0.434 0.000 1.258 406 F HN 0.364 nan 8.300 nan 0.000 0.484 407 C N 2.065 121.365 119.300 -0.000 0.000 2.571 407 C HA 0.757 5.215 4.460 -0.002 0.000 0.343 407 C C -0.896 174.107 174.990 0.021 0.000 1.082 407 C CA 0.130 59.206 59.018 0.097 0.000 1.339 407 C CB 0.050 27.873 27.740 0.139 0.000 1.893 407 C HN 1.158 nan 8.230 nan 0.000 0.445 408 T N 6.372 120.966 114.554 0.068 0.000 2.909 408 T HA 0.681 5.030 4.350 -0.002 0.000 0.299 408 T C -2.985 171.617 174.700 -0.164 0.000 1.073 408 T CA -0.990 61.078 62.100 -0.054 0.000 0.999 408 T CB 1.941 70.772 68.868 -0.063 0.000 1.098 408 T HN 0.516 nan 8.240 nan 0.000 0.477 409 P HA 0.238 nan 4.420 nan 0.000 0.267 409 P C 0.029 177.031 177.300 -0.496 0.000 1.205 409 P CA -0.097 62.850 63.100 -0.254 0.000 0.765 409 P CB 0.512 32.124 31.700 -0.146 0.000 0.828 410 A N 3.281 125.673 122.820 -0.712 0.000 2.015 410 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 410 A C 2.091 179.163 177.584 -0.853 0.000 1.163 410 A CA 1.912 53.225 52.037 -1.206 0.000 0.646 410 A CB -1.454 16.683 19.000 -1.439 0.000 0.806 410 A HN 0.578 nan 8.150 nan 0.000 0.448 411 S N -0.519 114.879 115.700 -0.503 0.000 2.474 411 S HA -0.175 4.293 4.470 -0.002 0.000 0.235 411 S C 1.528 176.030 174.600 -0.163 0.000 0.997 411 S CA 1.275 59.330 58.200 -0.242 0.000 0.949 411 S CB -0.410 62.803 63.200 0.022 0.000 0.766 411 S HN 0.689 nan 8.310 nan 0.000 0.517 412 Q N 0.011 119.707 119.800 -0.174 0.000 2.403 412 Q HA 0.234 4.573 4.340 -0.002 0.000 0.203 412 Q C 0.420 176.382 176.000 -0.064 0.000 0.932 412 Q CA -0.176 55.571 55.803 -0.094 0.000 0.945 412 Q CB 0.070 28.761 28.738 -0.079 0.000 1.045 412 Q HN 0.654 nan 8.270 nan 0.000 0.511 413 C N 2.581 121.841 119.300 -0.067 0.000 2.627 413 C HA 0.157 4.615 4.460 -0.002 0.000 0.404 413 C C -0.984 174.006 174.990 -0.000 0.000 1.340 413 C CA -1.835 57.210 59.018 0.044 0.000 1.758 413 C CB 0.441 28.293 27.740 0.186 0.000 2.501 413 C HN 0.355 nan 8.230 nan 0.000 0.588 414 P HA -0.083 nan 4.420 nan 0.000 0.222 414 P C 0.691 177.997 177.300 0.010 0.000 1.147 414 P CA 1.523 64.626 63.100 0.004 0.000 0.790 414 P CB -0.229 31.473 31.700 0.004 0.000 0.780 415 I N -4.602 115.976 120.570 0.014 0.000 3.762 415 I HA 0.319 4.487 4.170 -0.002 0.000 0.333 415 I C 0.276 176.410 176.117 0.028 0.000 1.566 415 I CA -1.086 60.227 61.300 0.023 0.000 1.129 415 I CB -0.284 37.729 38.000 0.022 0.000 1.218 415 I HN -0.324 nan 8.210 nan 0.000 0.456 416 I N 2.656 123.224 120.570 -0.003 0.000 2.826 416 I HA -0.075 4.093 4.170 -0.002 0.000 0.295 416 I C 0.538 176.690 176.117 0.057 0.000 1.213 416 I CA 0.598 61.865 61.300 -0.055 0.000 1.436 416 I CB 0.207 38.022 38.000 -0.308 0.000 1.348 416 I HN 0.376 nan 8.210 nan 0.000 0.570 417 D N 5.051 125.540 120.400 0.149 0.000 2.414 417 D HA 0.241 4.879 4.640 -0.002 0.000 0.242 417 D C 1.032 177.516 176.300 0.307 0.000 1.129 417 D CA 0.634 54.776 54.000 0.236 0.000 0.885 417 D CB 1.184 42.185 40.800 0.336 0.000 1.198 417 D HN 0.685 nan 8.370 nan 0.000 0.437 418 A N 3.242 126.203 122.820 0.234 0.000 2.121 418 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 418 A C 1.725 179.424 177.584 0.192 0.000 1.154 418 A CA 1.373 53.534 52.037 0.206 0.000 0.679 418 A CB -0.336 18.744 19.000 0.135 0.000 0.795 418 A HN 0.589 nan 8.150 nan 0.000 0.458 419 A N -0.508 122.443 122.820 0.218 0.000 2.415 419 A HA 0.257 4.576 4.320 -0.002 0.000 0.248 419 A C 1.439 179.084 177.584 0.100 0.000 1.299 419 A CA 0.212 52.318 52.037 0.116 0.000 0.899 419 A CB -0.859 18.188 19.000 0.078 0.000 0.997 419 A HN 0.937 nan 8.150 nan 0.000 0.506 420 W N 0.496 121.821 121.300 0.043 0.000 2.468 420 W HA -0.024 4.635 4.660 -0.002 0.000 0.262 420 W C -0.094 176.415 176.519 -0.017 0.000 1.241 420 W CA 1.294 58.655 57.345 0.028 0.000 1.232 420 W CB -0.265 29.230 29.460 0.059 0.000 1.124 420 W HN 0.512 nan 8.180 nan 0.000 0.597 421 E N 1.116 120.911 120.200 -0.675 0.000 2.693 421 E HA 0.017 4.365 4.350 -0.002 0.000 0.214 421 E C 0.389 176.768 176.600 -0.369 0.000 0.990 421 E CA -0.057 55.902 56.400 -0.734 0.000 1.047 421 E CB 0.566 29.704 29.700 -0.937 0.000 1.039 421 E HN 0.045 nan 8.360 nan 0.000 0.475 422 S N 1.917 117.475 115.700 -0.237 0.000 2.505 422 S HA 0.136 4.605 4.470 -0.002 0.000 0.276 422 S C -1.272 173.239 174.600 -0.149 0.000 1.274 422 S CA -1.207 56.896 58.200 -0.161 0.000 1.053 422 S CB 0.904 64.042 63.200 -0.103 0.000 0.919 422 S HN -0.070 nan 8.310 nan 0.000 0.490 423 P HA -0.101 nan 4.420 nan 0.000 0.228 423 P C 0.862 178.105 177.300 -0.096 0.000 1.151 423 P CA 0.840 63.870 63.100 -0.118 0.000 0.770 423 P CB 0.062 31.702 31.700 -0.100 0.000 0.786 424 E N 0.025 120.172 120.200 -0.088 0.000 2.474 424 E HA 0.164 4.513 4.350 -0.002 0.000 0.194 424 E C 1.061 177.610 176.600 -0.085 0.000 1.041 424 E CA 0.510 56.866 56.400 -0.075 0.000 0.874 424 E CB -0.704 28.962 29.700 -0.057 0.000 0.914 424 E HN 0.162 nan 8.360 nan 0.000 0.498 425 G N 0.920 109.656 108.800 -0.108 0.000 2.828 425 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.463 425 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.463 425 G C -0.121 174.668 174.900 -0.184 0.000 1.394 425 G CA -0.114 44.910 45.100 -0.126 0.000 0.862 425 G HN 0.713 nan 8.290 nan 0.000 0.540 426 V N -2.213 117.537 119.914 -0.275 0.000 2.630 426 V HA 0.879 4.997 4.120 -0.002 0.000 0.305 426 V C -2.050 173.870 176.094 -0.289 0.000 1.046 426 V CA -1.872 60.138 62.300 -0.484 0.000 0.934 426 V CB 2.148 33.276 31.823 -1.158 0.000 1.003 426 V HN 0.934 nan 8.190 nan 0.000 0.451 427 P HA 0.354 nan 4.420 nan 0.000 0.287 427 P C -0.722 176.615 177.300 0.061 0.000 1.294 427 P CA -0.138 62.934 63.100 -0.047 0.000 0.776 427 P CB 0.955 32.578 31.700 -0.127 0.000 0.889 428 I N 4.295 124.917 120.570 0.087 0.000 2.352 428 I HA 0.145 4.314 4.170 -0.002 0.000 0.290 428 I C 1.422 177.635 176.117 0.160 0.000 1.036 428 I CA -0.002 61.383 61.300 0.140 0.000 1.336 428 I CB 0.415 38.487 38.000 0.120 0.000 1.407 428 I HN 0.435 nan 8.210 nan 0.000 0.497 429 E N 3.741 124.041 120.200 0.167 0.000 2.460 429 E HA 0.239 4.587 4.350 -0.002 0.000 0.200 429 E C 0.717 177.423 176.600 0.176 0.000 1.011 429 E CA -0.100 56.388 56.400 0.148 0.000 0.912 429 E CB 0.994 30.744 29.700 0.083 0.000 0.953 429 E HN 0.772 nan 8.360 nan 0.000 0.494 430 G N 1.115 110.035 108.800 0.200 0.000 2.740 430 G HA2 0.554 4.513 3.960 -0.002 0.000 0.296 430 G HA3 0.554 4.513 3.960 -0.002 0.000 0.296 430 G C -1.086 173.930 174.900 0.194 0.000 1.439 430 G CA -0.602 44.651 45.100 0.256 0.000 1.066 430 G HN -0.041 nan 8.290 nan 0.000 0.527 431 I N 2.489 123.150 120.570 0.151 0.000 2.378 431 I HA 0.428 4.597 4.170 -0.002 0.000 0.291 431 I C -0.366 175.636 176.117 -0.192 0.000 0.992 431 I CA -0.733 60.551 61.300 -0.026 0.000 1.154 431 I CB 1.947 39.931 38.000 -0.026 0.000 1.315 431 I HN 0.192 nan 8.210 nan 0.000 0.448 432 I N 6.121 126.536 120.570 -0.258 0.000 2.404 432 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 432 I C -0.678 175.193 176.117 -0.410 0.000 0.992 432 I CA -0.408 60.742 61.300 -0.249 0.000 1.149 432 I CB 1.336 39.288 38.000 -0.079 0.000 1.315 432 I HN 0.370 nan 8.210 nan 0.000 0.446 433 F N 3.009 122.911 119.950 -0.081 0.000 2.523 433 F HA 0.877 5.402 4.527 -0.002 0.000 0.329 433 F C 0.779 176.407 175.800 -0.287 0.000 1.061 433 F CA -0.596 57.322 58.000 -0.138 0.000 0.967 433 F CB 2.299 41.199 39.000 -0.167 0.000 1.218 433 F HN 0.539 nan 8.300 nan 0.000 0.480 434 G N -0.249 108.553 108.800 0.003 0.000 2.328 434 G HA2 0.476 4.435 3.960 -0.002 0.000 0.299 434 G HA3 0.476 4.435 3.960 -0.002 0.000 0.299 434 G C -1.513 173.223 174.900 -0.274 0.000 1.435 434 G CA -0.116 44.648 45.100 -0.560 0.000 0.865 434 G HN 1.049 nan 8.290 nan 0.000 0.601 435 G N -1.103 107.497 108.800 -0.332 0.000 2.815 435 G HA2 0.652 4.611 3.960 -0.002 0.000 0.305 435 G HA3 0.652 4.611 3.960 -0.002 0.000 0.305 435 G C -1.240 173.533 174.900 -0.211 0.000 1.277 435 G CA -0.927 44.030 45.100 -0.237 0.000 0.795 435 G HN 0.592 nan 8.290 nan 0.000 0.528 436 R N 0.827 121.143 120.500 -0.306 0.000 2.202 436 R HA 0.516 4.854 4.340 -0.002 0.000 0.334 436 R C -0.592 175.650 176.300 -0.097 0.000 1.036 436 R CA -0.371 55.511 56.100 -0.363 0.000 0.878 436 R CB 0.855 30.747 30.300 -0.681 0.000 1.067 436 R HN 0.133 nan 8.270 nan 0.000 0.457 437 R N 4.112 124.640 120.500 0.046 0.000 2.500 437 R HA 0.191 4.529 4.340 -0.002 0.000 0.299 437 R C -2.087 174.256 176.300 0.071 0.000 1.038 437 R CA -2.038 54.079 56.100 0.029 0.000 0.903 437 R CB 1.828 32.146 30.300 0.030 0.000 1.177 437 R HN 0.416 nan 8.270 nan 0.000 0.455 438 P HA -0.055 nan 4.420 nan 0.000 0.219 438 P C -0.006 177.300 177.300 0.010 0.000 1.150 438 P CA 0.906 64.049 63.100 0.072 0.000 0.814 438 P CB 0.587 32.310 31.700 0.040 0.000 0.787 439 A N -2.011 120.784 122.820 -0.041 0.000 2.469 439 A HA 0.657 4.976 4.320 -0.002 0.000 0.299 439 A C 0.979 178.292 177.584 -0.452 0.000 1.098 439 A CA -0.047 51.893 52.037 -0.162 0.000 0.737 439 A CB 1.087 20.043 19.000 -0.074 0.000 1.312 439 A HN 0.200 nan 8.150 nan 0.000 0.414 440 G N -0.832 107.531 108.800 -0.729 0.000 2.347 440 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.247 440 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.247 440 G C 0.234 174.786 174.900 -0.580 0.000 1.037 440 G CA 0.444 44.697 45.100 -1.412 0.000 0.622 440 G HN 1.652 nan 8.290 nan 0.000 0.521 441 V N 3.176 122.939 119.914 -0.252 0.000 2.370 441 V HA 0.518 4.637 4.120 -0.002 0.000 0.283 441 V C -1.780 174.318 176.094 0.007 0.000 1.023 441 V CA -1.574 60.774 62.300 0.080 0.000 0.857 441 V CB 1.802 33.727 31.823 0.171 0.000 0.985 441 V HN 0.131 nan 8.190 nan 0.000 0.443 442 P HA 0.113 nan 4.420 nan 0.000 0.272 442 P C 0.842 177.975 177.300 -0.277 0.000 1.230 442 P CA -0.405 62.580 63.100 -0.193 0.000 0.788 442 P CB 0.739 32.410 31.700 -0.049 0.000 0.949 443 L N 2.823 123.596 121.223 -0.749 0.000 2.081 443 L HA -0.054 4.285 4.340 -0.002 0.000 0.212 443 L C 0.510 177.155 176.870 -0.374 0.000 1.080 443 L CA 2.072 56.498 54.840 -0.689 0.000 0.754 443 L CB -0.114 41.262 42.059 -1.139 0.000 0.893 443 L HN 0.230 nan 8.230 nan 0.000 0.433 444 V N -0.980 118.827 119.914 -0.178 0.000 3.000 444 V HA 0.450 4.569 4.120 -0.002 0.000 0.300 444 V C -1.745 174.556 176.094 0.345 0.000 1.251 444 V CA -0.573 61.774 62.300 0.078 0.000 0.972 444 V CB 1.928 33.795 31.823 0.072 0.000 1.065 444 V HN 0.355 nan 8.190 nan 0.000 0.431 445 Y N 2.149 122.637 120.300 0.313 0.000 2.625 445 Y HA 0.823 5.372 4.550 -0.002 0.000 0.338 445 Y C -0.807 175.422 175.900 0.549 0.000 1.123 445 Y CA -0.914 57.414 58.100 0.381 0.000 1.046 445 Y CB 1.640 40.238 38.460 0.230 0.000 1.299 445 Y HN 0.762 nan 8.280 nan 0.000 0.464 446 E N 1.979 122.614 120.200 0.725 0.000 2.195 446 E HA 0.706 5.055 4.350 -0.002 0.000 0.271 446 E C -0.746 176.087 176.600 0.388 0.000 0.923 446 E CA -1.119 55.556 56.400 0.457 0.000 0.790 446 E CB 1.823 31.822 29.700 0.498 0.000 1.155 446 E HN 1.030 nan 8.360 nan 0.000 0.402 447 A N 3.983 126.917 122.820 0.190 0.000 2.520 447 A HA 0.076 4.394 4.320 -0.002 0.000 0.235 447 A C 0.830 178.621 177.584 0.345 0.000 1.065 447 A CA 0.065 52.280 52.037 0.297 0.000 0.764 447 A CB 0.189 19.248 19.000 0.099 0.000 1.002 447 A HN 0.818 nan 8.150 nan 0.000 0.502 448 L N 1.216 122.683 121.223 0.406 0.000 2.375 448 L HA 0.106 4.444 4.340 -0.002 0.000 0.215 448 L C 0.994 177.989 176.870 0.208 0.000 1.108 448 L CA 1.068 55.972 54.840 0.108 0.000 0.830 448 L CB -0.406 41.538 42.059 -0.190 0.000 0.959 448 L HN 0.898 nan 8.230 nan 0.000 0.457 449 S N -3.811 112.051 115.700 0.271 0.000 2.636 449 S HA 0.042 4.511 4.470 -0.002 0.000 0.268 449 S C -0.029 174.769 174.600 0.330 0.000 1.159 449 S CA -0.926 57.437 58.200 0.272 0.000 0.815 449 S CB 0.174 63.506 63.200 0.221 0.000 1.130 449 S HN 0.206 nan 8.310 nan 0.000 0.471 450 W N 1.133 122.534 121.300 0.167 0.000 2.318 450 W HA -0.244 4.415 4.660 -0.001 0.000 0.313 450 W C 1.615 178.270 176.519 0.228 0.000 1.221 450 W CA 2.510 59.974 57.345 0.197 0.000 1.266 450 W CB -0.354 29.218 29.460 0.186 0.000 1.150 450 W HN 0.877 nan 8.180 nan 0.000 0.496 451 Q N -1.197 118.799 119.800 0.328 0.000 2.050 451 Q HA -0.255 4.083 4.340 -0.002 0.000 0.202 451 Q C 2.318 178.429 176.000 0.185 0.000 0.980 451 Q CA 2.101 58.037 55.803 0.221 0.000 0.840 451 Q CB -1.267 27.602 28.738 0.220 0.000 0.898 451 Q HN 0.466 nan 8.270 nan 0.000 0.424 452 H N -0.833 118.298 119.070 0.102 0.000 2.421 452 H HA -0.089 4.466 4.556 -0.003 0.000 0.298 452 H C 1.771 177.193 175.328 0.156 0.000 1.087 452 H CA 1.199 57.322 56.048 0.125 0.000 1.330 452 H CB 0.056 29.868 29.762 0.083 0.000 1.388 452 H HN 0.380 nan 8.280 nan 0.000 0.526 453 G N 0.185 108.965 108.800 -0.032 0.000 2.408 453 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 453 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 453 G C 1.849 176.607 174.900 -0.237 0.000 1.150 453 G CA 0.778 45.782 45.100 -0.160 0.000 0.776 453 G HN 0.332 nan 8.290 nan 0.000 0.542 454 V N 0.460 120.226 119.914 -0.247 0.000 2.407 454 V HA -0.113 4.005 4.120 -0.002 0.000 0.248 454 V C 2.299 178.322 176.094 -0.119 0.000 1.055 454 V CA 1.737 63.934 62.300 -0.172 0.000 1.049 454 V CB -0.576 31.234 31.823 -0.021 0.000 0.662 454 V HN 0.427 nan 8.190 nan 0.000 0.455 455 F N 0.650 120.511 119.950 -0.147 0.000 2.163 455 F HA -0.104 4.422 4.527 -0.003 0.000 0.297 455 F C 2.168 177.846 175.800 -0.202 0.000 1.094 455 F CA 1.493 59.443 58.000 -0.085 0.000 1.290 455 F CB -0.435 38.565 39.000 0.000 0.000 1.017 455 F HN -0.051 nan 8.300 nan 0.000 0.483 456 V N 1.028 120.712 119.914 -0.384 0.000 2.252 456 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 456 V C 2.825 178.463 176.094 -0.760 0.000 1.056 456 V CA 2.178 64.186 62.300 -0.487 0.000 1.022 456 V CB -1.752 29.925 31.823 -0.244 0.000 0.641 456 V HN 0.561 nan 8.190 nan 0.000 0.445 457 G N -0.626 107.361 108.800 -1.356 0.000 2.442 457 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 457 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 457 G C 1.679 175.791 174.900 -1.314 0.000 1.141 457 G CA 1.008 44.657 45.100 -2.418 0.000 0.763 457 G HN 0.655 nan 8.290 nan 0.000 0.554 458 A N 0.198 122.628 122.820 -0.651 0.000 2.067 458 A HA 0.593 4.912 4.320 -0.002 0.000 0.219 458 A C 1.689 179.230 177.584 -0.072 0.000 1.158 458 A CA 1.493 53.572 52.037 0.070 0.000 0.661 458 A CB -0.282 18.872 19.000 0.257 0.000 0.801 458 A HN 0.780 nan 8.150 nan 0.000 0.452 462 S N 0.148 115.716 115.700 -0.220 0.000 2.541 462 S HA 0.211 4.679 4.470 -0.002 0.000 0.271 462 S C -1.600 172.901 174.600 -0.165 0.000 1.133 462 S CA -0.709 57.385 58.200 -0.176 0.000 0.876 462 S CB 1.798 64.900 63.200 -0.163 0.000 1.105 462 S HN 0.549 nan 8.310 nan 0.000 0.470 463 E N 2.708 122.812 120.200 -0.160 0.000 2.194 463 E HA 0.611 4.960 4.350 -0.002 0.000 0.284 463 E C -0.185 176.336 176.600 -0.131 0.000 1.035 463 E CA -0.447 55.877 56.400 -0.128 0.000 0.836 463 E CB 0.896 30.532 29.700 -0.107 0.000 1.070 463 E HN 0.613 nan 8.360 nan 0.000 0.401 474 I N 1.959 122.506 120.570 -0.039 0.000 2.474 474 I HA 0.521 4.690 4.170 -0.002 0.000 0.294 474 I C 0.589 176.667 176.117 -0.065 0.000 1.005 474 I CA -1.506 59.767 61.300 -0.044 0.000 1.113 474 I CB 1.527 39.505 38.000 -0.036 0.000 1.289 474 I HN 0.260 nan 8.210 nan 0.000 0.436 478 D N 3.692 123.994 120.400 -0.164 0.000 2.846 478 D HA 0.177 4.815 4.640 -0.002 0.000 0.279 478 D C -2.714 173.556 176.300 -0.049 0.000 1.222 478 D CA -1.421 52.525 54.000 -0.089 0.000 0.769 478 D CB 1.285 42.039 40.800 -0.078 0.000 1.299 478 D HN 0.119 nan 8.370 nan 0.000 0.537 479 P HA 0.039 nan 4.420 nan 0.000 0.264 479 P C 0.347 177.811 177.300 0.272 0.000 1.193 479 P CA -0.057 63.112 63.100 0.115 0.000 0.763 479 P CB 0.057 31.838 31.700 0.135 0.000 0.810 480 F N -0.239 119.615 119.950 -0.159 0.000 3.079 480 F HA -0.281 4.245 4.527 -0.003 0.000 0.285 480 F C 1.371 177.205 175.800 0.057 0.000 0.819 480 F CA 1.252 59.201 58.000 -0.085 0.000 1.067 480 F CB -2.527 36.535 39.000 0.103 0.000 1.263 480 F HN 0.757 nan 8.300 nan 0.000 0.458 484 P HA 0.234 nan 4.420 nan 0.000 0.249 484 P C 0.129 176.878 177.300 -0.918 0.000 1.229 484 P CA 0.666 63.234 63.100 -0.887 0.000 0.788 484 P CB -0.051 30.833 31.700 -1.360 0.000 1.072 485 F N -3.092 116.628 119.950 -0.383 0.000 2.798 485 F HA 0.300 4.826 4.527 -0.002 0.000 0.328 485 F C 0.716 176.320 175.800 -0.327 0.000 1.098 485 F CA -0.755 57.047 58.000 -0.331 0.000 1.172 485 F CB 0.055 38.856 39.000 -0.333 0.000 1.072 485 F HN -0.287 nan 8.300 nan 0.000 0.555 486 F N 1.081 120.974 119.950 -0.095 0.000 2.602 486 F HA 0.110 4.635 4.527 -0.003 0.000 0.385 486 F C 1.572 177.299 175.800 -0.122 0.000 1.063 486 F CA 0.024 57.897 58.000 -0.212 0.000 1.233 486 F CB 0.683 39.490 39.000 -0.321 0.000 1.067 486 F HN 0.058 nan 8.300 nan 0.000 0.564 487 G N 3.374 112.276 108.800 0.170 0.000 3.088 487 G HA2 0.167 4.126 3.960 -0.002 0.000 0.217 487 G HA3 0.167 4.126 3.960 -0.002 0.000 0.217 487 G C -0.552 174.534 174.900 0.309 0.000 1.159 487 G CA 0.206 45.423 45.100 0.195 0.000 0.760 487 G HN 0.728 nan 8.290 nan 0.000 0.550 488 Y N -3.122 117.245 120.300 0.111 0.000 2.871 488 Y HA 0.466 5.014 4.550 -0.002 0.000 0.331 488 Y C -0.538 175.379 175.900 0.029 0.000 1.378 488 Y CA -1.890 56.243 58.100 0.054 0.000 1.079 488 Y CB 0.248 38.718 38.460 0.017 0.000 1.441 488 Y HN -0.166 nan 8.280 nan 0.000 0.446 489 N N 1.731 120.457 118.700 0.044 0.000 2.315 489 N HA -0.132 4.607 4.740 -0.002 0.000 0.270 489 N C 0.534 175.886 175.510 -0.264 0.000 1.329 489 N CA 0.434 53.439 53.050 -0.074 0.000 0.860 489 N CB 0.138 38.640 38.487 0.025 0.000 1.095 489 N HN 0.777 nan 8.380 nan 0.000 0.487 490 F N 4.716 124.305 119.950 -0.602 0.000 2.126 490 F HA -0.042 4.483 4.527 -0.002 0.000 0.299 490 F C 2.049 177.630 175.800 -0.365 0.000 1.096 490 F CA 2.001 59.486 58.000 -0.859 0.000 1.255 490 F CB -0.695 37.700 39.000 -1.008 0.000 0.997 490 F HN 0.563 nan 8.300 nan 0.000 0.479 491 G N 0.003 108.564 108.800 -0.399 0.000 2.422 491 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 491 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 491 G C 1.803 176.588 174.900 -0.191 0.000 1.146 491 G CA 0.797 45.675 45.100 -0.370 0.000 0.769 491 G HN 0.379 nan 8.290 nan 0.000 0.547 492 K N -0.897 119.472 120.400 -0.051 0.000 2.217 492 K HA 0.001 4.319 4.320 -0.002 0.000 0.202 492 K C 2.051 178.807 176.600 0.260 0.000 1.051 492 K CA 0.643 57.002 56.287 0.119 0.000 0.952 492 K CB -0.208 32.418 32.500 0.210 0.000 0.736 492 K HN 0.487 nan 8.250 nan 0.000 0.453 493 Y N 1.271 121.539 120.300 -0.053 0.000 2.242 493 Y HA -0.143 4.405 4.550 -0.002 0.000 0.291 493 Y C 1.627 177.546 175.900 0.033 0.000 1.137 493 Y CA 1.155 59.266 58.100 0.018 0.000 1.181 493 Y CB 0.025 38.297 38.460 -0.314 0.000 0.989 493 Y HN -0.080 nan 8.280 nan 0.000 0.527 494 L N -0.211 120.957 121.223 -0.091 0.000 2.141 494 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 494 L C 2.765 179.666 176.870 0.051 0.000 1.094 494 L CA 0.984 55.758 54.840 -0.111 0.000 0.763 494 L CB -0.798 41.098 42.059 -0.271 0.000 0.908 494 L HN 0.348 nan 8.230 nan 0.000 0.437 495 A N -0.662 122.193 122.820 0.058 0.000 1.930 495 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 495 A C 2.102 179.791 177.584 0.176 0.000 1.175 495 A CA 1.680 53.783 52.037 0.111 0.000 0.627 495 A CB -0.697 18.352 19.000 0.081 0.000 0.815 495 A HN 0.493 nan 8.150 nan 0.000 0.443 496 H N -2.103 117.018 119.070 0.084 0.000 2.321 496 H HA -0.178 4.376 4.556 -0.003 0.000 0.300 496 H C 1.739 177.122 175.328 0.091 0.000 1.087 496 H CA 2.101 58.184 56.048 0.057 0.000 1.319 496 H CB -0.395 29.389 29.762 0.036 0.000 1.379 496 H HN 0.603 nan 8.280 nan 0.000 0.501 497 W N 0.458 121.668 121.300 -0.150 0.000 2.358 497 W HA -0.081 4.578 4.660 -0.002 0.000 0.303 497 W C 2.439 179.107 176.519 0.248 0.000 1.208 497 W CA 1.237 58.562 57.345 -0.035 0.000 1.274 497 W CB -0.416 29.007 29.460 -0.062 0.000 1.138 497 W HN 0.202 nan 8.180 nan 0.000 0.515 498 L N 0.341 121.823 121.223 0.431 0.000 2.042 498 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 498 L C 2.099 179.176 176.870 0.346 0.000 1.076 498 L CA 1.083 56.180 54.840 0.429 0.000 0.749 498 L CB -1.355 40.861 42.059 0.262 0.000 0.893 498 L HN -0.105 nan 8.230 nan 0.000 0.432 502 Q N -0.019 119.748 119.800 -0.055 0.000 2.189 502 Q HA 0.200 4.539 4.340 -0.002 0.000 0.223 502 Q C 0.243 176.186 176.000 -0.095 0.000 0.828 502 Q CA -0.168 55.601 55.803 -0.056 0.000 0.967 502 Q CB 0.394 29.122 28.738 -0.017 0.000 1.139 502 Q HN 0.679 nan 8.270 nan 0.000 0.497 503 H N 1.773 120.696 119.070 -0.246 0.000 2.886 503 H HA 0.091 4.646 4.556 -0.003 0.000 0.329 503 H C -2.218 172.891 175.328 -0.365 0.000 1.044 503 H CA -1.582 54.256 56.048 -0.351 0.000 1.456 503 H CB 0.775 30.168 29.762 -0.614 0.000 1.464 503 H HN -0.061 nan 8.280 nan 0.000 0.573 504 P HA -0.007 nan 4.420 nan 0.000 0.260 504 P C -0.024 177.122 177.300 -0.256 0.000 1.185 504 P CA 1.131 64.020 63.100 -0.352 0.000 0.763 504 P CB 0.159 31.638 31.700 -0.369 0.000 0.776 505 A N 2.818 125.519 122.820 -0.198 0.000 2.860 505 A HA -0.099 4.219 4.320 -0.002 0.000 0.267 505 A C 0.857 178.305 177.584 -0.226 0.000 1.421 505 A CA 0.529 52.461 52.037 -0.175 0.000 0.831 505 A CB -2.161 16.754 19.000 -0.142 0.000 1.041 505 A HN 0.744 nan 8.150 nan 0.000 0.623 506 A N 0.153 122.799 122.820 -0.291 0.000 2.511 506 A HA 0.457 4.775 4.320 -0.002 0.000 0.242 506 A C 0.655 178.090 177.584 -0.248 0.000 1.069 506 A CA 0.352 52.133 52.037 -0.427 0.000 0.763 506 A CB 0.185 18.831 19.000 -0.589 0.000 1.001 506 A HN 0.443 nan 8.150 nan 0.000 0.498 507 K N 3.855 124.148 120.400 -0.180 0.000 2.244 507 K HA 0.280 4.598 4.320 -0.002 0.000 0.263 507 K C -0.722 175.878 176.600 -0.000 0.000 1.103 507 K CA 0.148 56.372 56.287 -0.106 0.000 0.966 507 K CB 0.418 32.804 32.500 -0.189 0.000 1.429 507 K HN 0.621 nan 8.250 nan 0.000 0.434 508 L N 4.683 125.867 121.223 -0.065 0.000 2.360 508 L HA 0.152 4.491 4.340 -0.002 0.000 0.276 508 L C -1.785 175.147 176.870 0.103 0.000 1.121 508 L CA -1.841 52.934 54.840 -0.108 0.000 0.845 508 L CB 0.051 41.926 42.059 -0.308 0.000 1.143 508 L HN 0.192 nan 8.230 nan 0.000 0.452 509 P HA -0.017 nan 4.420 nan 0.000 0.265 509 P C -0.560 176.925 177.300 0.308 0.000 1.193 509 P CA -0.180 63.083 63.100 0.272 0.000 0.765 509 P CB 0.434 32.318 31.700 0.308 0.000 0.823 510 K N 3.026 123.528 120.400 0.170 0.000 2.382 510 K HA 0.198 4.517 4.320 -0.002 0.000 0.275 510 K C -0.338 176.182 176.600 -0.134 0.000 1.009 510 K CA -0.096 56.196 56.287 0.009 0.000 0.970 510 K CB 0.077 32.533 32.500 -0.074 0.000 0.934 510 K HN 0.397 nan 8.250 nan 0.000 0.479 511 I N 4.808 125.204 120.570 -0.290 0.000 2.412 511 I HA 0.339 4.508 4.170 -0.002 0.000 0.296 511 I C -0.766 175.037 176.117 -0.522 0.000 0.987 511 I CA -0.739 60.375 61.300 -0.311 0.000 1.180 511 I CB 0.904 38.807 38.000 -0.161 0.000 1.340 511 I HN 0.514 nan 8.210 nan 0.000 0.455 512 F N 3.721 123.618 119.950 -0.089 0.000 2.613 512 F HA 0.494 5.020 4.527 -0.003 0.000 0.314 512 F C -0.107 175.606 175.800 -0.145 0.000 1.075 512 F CA -0.725 57.241 58.000 -0.057 0.000 0.945 512 F CB 1.715 40.720 39.000 0.009 0.000 1.310 512 F HN 0.366 nan 8.300 nan 0.000 0.467 513 H N 1.473 120.418 119.070 -0.208 0.000 2.667 513 H HA 0.702 5.256 4.556 -0.003 0.000 0.353 513 H C -1.639 173.493 175.328 -0.325 0.000 1.072 513 H CA -0.586 55.249 56.048 -0.356 0.000 1.214 513 H CB 1.946 31.215 29.762 -0.822 0.000 1.600 513 H HN 0.593 nan 8.280 nan 0.000 0.527 514 V N 2.759 122.351 119.914 -0.538 0.000 3.113 514 V HA 0.610 4.728 4.120 -0.002 0.000 0.316 514 V C -0.623 175.076 176.094 -0.658 0.000 1.125 514 V CA -0.983 60.985 62.300 -0.555 0.000 1.026 514 V CB 2.051 33.304 31.823 -0.950 0.000 1.080 514 V HN 0.800 nan 8.190 nan 0.000 0.444 515 N N 0.422 118.783 118.700 -0.565 0.000 2.599 515 N HA 0.375 5.113 4.740 -0.002 0.000 0.283 515 N C -0.685 174.618 175.510 -0.345 0.000 1.160 515 N CA -0.639 52.171 53.050 -0.400 0.000 0.869 515 N CB 1.081 39.514 38.487 -0.091 0.000 1.448 515 N HN 0.910 nan 8.380 nan 0.000 0.535 516 W N 2.171 123.174 121.300 -0.496 0.000 3.256 516 W HA 0.265 4.924 4.660 -0.003 0.000 0.269 516 W C 0.015 176.005 176.519 -0.880 0.000 1.310 516 W CA -0.465 56.403 57.345 -0.795 0.000 1.673 516 W CB 0.234 28.944 29.460 -1.250 0.000 1.115 516 W HN 0.414 nan 8.180 nan 0.000 0.686 517 F N 0.215 120.122 119.950 -0.071 0.000 2.735 517 F HA 0.297 4.822 4.527 -0.003 0.000 0.304 517 F C 1.158 177.075 175.800 0.195 0.000 1.119 517 F CA -0.870 57.122 58.000 -0.014 0.000 1.280 517 F CB -0.352 38.651 39.000 0.005 0.000 0.994 517 F HN -0.366 nan 8.300 nan 0.000 0.520 518 R N 2.061 122.685 120.500 0.206 0.000 2.570 518 R HA 0.206 4.545 4.340 -0.002 0.000 0.277 518 R C -0.377 176.062 176.300 0.232 0.000 1.039 518 R CA 0.301 56.489 56.100 0.146 0.000 1.065 518 R CB 0.524 30.823 30.300 -0.002 0.000 0.964 518 R HN 0.142 nan 8.270 nan 0.000 0.428 519 K N 2.305 122.788 120.400 0.139 0.000 2.203 519 K HA 0.163 4.482 4.320 -0.002 0.000 0.251 519 K C -0.690 175.924 176.600 0.023 0.000 0.944 519 K CA -0.963 55.369 56.287 0.075 0.000 0.829 519 K CB 1.343 33.842 32.500 -0.000 0.000 1.125 519 K HN 0.654 nan 8.250 nan 0.000 0.430 520 D N 0.640 121.046 120.400 0.011 0.000 2.414 520 D HA -0.024 4.614 4.640 -0.002 0.000 0.259 520 D C 0.627 176.922 176.300 -0.010 0.000 1.269 520 D CA -0.264 53.740 54.000 0.006 0.000 1.028 520 D CB 0.502 41.312 40.800 0.018 0.000 1.093 520 D HN 0.523 nan 8.370 nan 0.000 0.545 521 K N -1.113 119.284 120.400 -0.004 0.000 2.439 521 K HA -0.037 4.282 4.320 -0.002 0.000 0.197 521 K C 0.850 177.440 176.600 -0.017 0.000 1.041 521 K CA 0.811 57.093 56.287 -0.008 0.000 0.970 521 K CB -0.078 32.422 32.500 -0.000 0.000 0.773 521 K HN 0.198 nan 8.250 nan 0.000 0.479 522 E N 0.478 120.666 120.200 -0.020 0.000 2.489 522 E HA 0.099 4.447 4.350 -0.002 0.000 0.193 522 E C 0.735 177.302 176.600 -0.056 0.000 1.057 522 E CA 0.684 57.067 56.400 -0.030 0.000 0.866 522 E CB 0.625 30.311 29.700 -0.023 0.000 0.916 522 E HN 0.572 nan 8.360 nan 0.000 0.500 523 G N 0.687 109.445 108.800 -0.071 0.000 2.141 523 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.242 523 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.242 523 G C -0.045 174.721 174.900 -0.223 0.000 0.982 523 G CA -0.115 44.910 45.100 -0.124 0.000 0.662 523 G HN 0.014 nan 8.290 nan 0.000 0.527 524 K N 0.139 120.444 120.400 -0.159 0.000 2.118 524 K HA 0.534 4.852 4.320 -0.002 0.000 0.267 524 K C 0.437 176.962 176.600 -0.126 0.000 0.991 524 K CA -1.053 55.118 56.287 -0.194 0.000 0.916 524 K CB 0.658 33.119 32.500 -0.065 0.000 1.041 524 K HN 0.148 nan 8.250 nan 0.000 0.455 525 F N 2.027 122.007 119.950 0.050 0.000 2.602 525 F HA -0.087 4.439 4.527 -0.002 0.000 0.385 525 F C 1.811 177.638 175.800 0.045 0.000 1.063 525 F CA -0.220 57.812 58.000 0.054 0.000 1.233 525 F CB 0.147 39.178 39.000 0.053 0.000 1.067 525 F HN 0.350 nan 8.300 nan 0.000 0.564 526 L N 3.827 125.221 121.223 0.283 0.000 2.291 526 L HA -0.091 4.248 4.340 -0.002 0.000 0.214 526 L C 0.406 177.416 176.870 0.234 0.000 1.120 526 L CA 0.773 55.721 54.840 0.180 0.000 0.799 526 L CB -0.011 42.121 42.059 0.121 0.000 0.925 526 L HN 0.587 nan 8.230 nan 0.000 0.446 527 W N 1.025 122.319 121.300 -0.010 0.000 2.739 527 W HA 0.264 4.922 4.660 -0.003 0.000 0.331 527 W C -2.022 174.412 176.519 -0.140 0.000 1.049 527 W CA -1.768 55.515 57.345 -0.103 0.000 1.234 527 W CB 2.024 31.385 29.460 -0.164 0.000 1.404 527 W HN -0.173 nan 8.180 nan 0.000 0.477 528 P HA 0.031 nan 4.420 nan 0.000 0.221 528 P C 1.003 177.998 177.300 -0.507 0.000 1.150 528 P CA 1.733 64.546 63.100 -0.479 0.000 0.800 528 P CB 0.447 31.847 31.700 -0.501 0.000 0.787 529 G N -0.669 107.612 108.800 -0.864 0.000 2.601 529 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.261 529 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.261 529 G C 0.106 174.700 174.900 -0.511 0.000 1.289 529 G CA -0.102 44.605 45.100 -0.655 0.000 0.920 529 G HN 0.196 nan 8.290 nan 0.000 0.571 530 F N -2.256 117.382 119.950 -0.519 0.000 2.184 530 F HA -0.283 4.243 4.527 -0.003 0.000 0.318 530 F C 2.660 178.258 175.800 -0.336 0.000 0.994 530 F CA 2.490 60.270 58.000 -0.367 0.000 0.913 530 F CB -1.682 37.166 39.000 -0.254 0.000 4.133 530 F HN 1.632 nan 8.300 nan 0.000 0.138 531 G N -0.252 108.528 108.800 -0.033 0.000 2.475 531 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 531 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 531 G C 1.099 175.904 174.900 -0.159 0.000 1.125 531 G CA 1.295 46.339 45.100 -0.094 0.000 0.755 531 G HN 0.572 nan 8.290 nan 0.000 0.565 532 E N 1.315 121.383 120.200 -0.221 0.000 2.409 532 E HA -0.070 4.278 4.350 -0.002 0.000 0.198 532 E C 1.961 178.494 176.600 -0.111 0.000 1.024 532 E CA 0.272 56.518 56.400 -0.257 0.000 0.861 532 E CB -0.310 29.060 29.700 -0.550 0.000 0.788 532 E HN 0.377 nan 8.360 nan 0.000 0.521 533 N N 1.085 119.647 118.700 -0.229 0.000 2.443 533 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 533 N C 1.749 177.162 175.510 -0.163 0.000 1.037 533 N CA 1.151 54.022 53.050 -0.297 0.000 0.896 533 N CB -0.302 37.617 38.487 -0.946 0.000 0.959 533 N HN 0.232 nan 8.380 nan 0.000 0.442 534 S N 1.007 116.604 115.700 -0.172 0.000 2.419 534 S HA -0.128 4.340 4.470 -0.002 0.000 0.235 534 S C 1.859 176.284 174.600 -0.292 0.000 1.019 534 S CA 0.710 58.768 58.200 -0.236 0.000 0.982 534 S CB -0.190 62.857 63.200 -0.256 0.000 0.789 534 S HN 0.282 nan 8.310 nan 0.000 0.490 535 R N 0.583 121.004 120.500 -0.131 0.000 2.092 535 R HA 0.085 4.424 4.340 -0.002 0.000 0.231 535 R C 2.319 178.613 176.300 -0.010 0.000 1.119 535 R CA 1.304 57.367 56.100 -0.062 0.000 0.970 535 R CB -0.740 29.645 30.300 0.143 0.000 0.864 535 R HN 0.351 nan 8.270 nan 0.000 0.440 536 V N 1.402 121.339 119.914 0.038 0.000 2.427 536 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 536 V C 2.253 178.380 176.094 0.054 0.000 1.051 536 V CA 1.464 63.802 62.300 0.063 0.000 1.048 536 V CB -0.431 31.460 31.823 0.114 0.000 0.666 536 V HN 0.305 nan 8.190 nan 0.000 0.456 537 L N 0.172 121.376 121.223 -0.030 0.000 2.079 537 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 537 L C 2.584 179.395 176.870 -0.098 0.000 1.081 537 L CA 2.340 57.141 54.840 -0.065 0.000 0.752 537 L CB -0.708 41.302 42.059 -0.081 0.000 0.896 537 L HN 0.554 nan 8.230 nan 0.000 0.433 538 E N -0.213 119.818 120.200 -0.281 0.000 2.072 538 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 538 E C 1.179 177.826 176.600 0.078 0.000 0.985 538 E CA 0.315 56.510 56.400 -0.342 0.000 0.801 538 E CB -0.120 29.206 29.700 -0.622 0.000 0.750 538 E HN 0.294 nan 8.360 nan 0.000 0.452 542 N N 1.389 120.310 118.700 0.369 0.000 2.331 542 N HA -0.006 4.732 4.740 -0.002 0.000 0.180 542 N C 1.531 177.028 175.510 -0.021 0.000 1.019 542 N CA 0.791 53.967 53.050 0.210 0.000 0.881 542 N CB -0.252 38.340 38.487 0.175 0.000 0.972 542 N HN 0.293 nan 8.380 nan 0.000 0.435 543 R N 0.803 121.194 120.500 -0.182 0.000 2.093 543 R HA 0.145 4.483 4.340 -0.002 0.000 0.224 543 R C 2.190 178.445 176.300 -0.076 0.000 1.101 543 R CA 0.226 56.180 56.100 -0.244 0.000 0.979 543 R CB -0.592 29.440 30.300 -0.446 0.000 0.877 543 R HN 0.295 nan 8.270 nan 0.000 0.441 544 I N 1.176 121.745 120.570 -0.002 0.000 2.264 544 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 544 I C 0.988 177.083 176.117 -0.038 0.000 1.111 544 I CA 1.409 62.710 61.300 0.002 0.000 1.382 544 I CB -0.196 37.792 38.000 -0.019 0.000 1.060 544 I HN -0.012 nan 8.210 nan 0.000 0.418 545 D N 0.839 121.215 120.400 -0.040 0.000 2.328 545 D HA 0.180 4.818 4.640 -0.002 0.000 0.226 545 D C 0.946 177.242 176.300 -0.006 0.000 1.066 545 D CA 0.797 54.787 54.000 -0.018 0.000 0.861 545 D CB -0.052 40.766 40.800 0.030 0.000 0.912 545 D HN 0.401 nan 8.370 nan 0.000 0.521 550 T N -0.889 113.773 114.554 0.180 0.000 2.945 550 T HA 0.743 5.092 4.350 -0.002 0.000 0.286 550 T C -0.739 174.086 174.700 0.207 0.000 1.025 550 T CA -0.728 61.531 62.100 0.265 0.000 1.039 550 T CB 1.557 70.492 68.868 0.112 0.000 1.068 550 T HN 0.909 nan 8.240 nan 0.000 0.497 551 K N 1.966 122.511 120.400 0.242 0.000 2.376 551 K HA 0.529 4.848 4.320 -0.002 0.000 0.257 551 K C -1.038 175.703 176.600 0.236 0.000 0.939 551 K CA -1.046 55.345 56.287 0.175 0.000 0.809 551 K CB 1.444 33.985 32.500 0.068 0.000 1.121 551 K HN 0.570 nan 8.250 nan 0.000 0.425 552 L N 4.242 125.590 121.223 0.209 0.000 2.410 552 L HA 0.287 4.625 4.340 -0.002 0.000 0.273 552 L C -0.326 176.549 176.870 0.009 0.000 1.152 552 L CA 0.928 55.849 54.840 0.135 0.000 0.855 552 L CB 0.984 43.107 42.059 0.106 0.000 1.129 552 L HN 0.903 nan 8.230 nan 0.000 0.463 553 T N 1.491 115.999 114.554 -0.077 0.000 2.887 553 T HA 0.600 4.948 4.350 -0.002 0.000 0.292 553 T C -2.180 172.393 174.700 -0.212 0.000 1.087 553 T CA -1.517 60.502 62.100 -0.133 0.000 1.009 553 T CB 1.594 70.370 68.868 -0.155 0.000 1.203 553 T HN 0.394 nan 8.240 nan 0.000 0.518 554 P HA 0.064 nan 4.420 nan 0.000 0.222 554 P C 1.526 178.617 177.300 -0.348 0.000 1.147 554 P CA 0.669 63.611 63.100 -0.264 0.000 0.790 554 P CB -0.233 31.328 31.700 -0.232 0.000 0.780 555 I N -5.358 114.924 120.570 -0.480 0.000 3.603 555 I HA 0.387 4.556 4.170 -0.002 0.000 0.297 555 I C 0.774 176.754 176.117 -0.228 0.000 1.269 555 I CA 0.384 61.365 61.300 -0.531 0.000 1.361 555 I CB -0.073 37.245 38.000 -1.137 0.000 1.063 555 I HN -0.050 nan 8.210 nan 0.000 0.448 556 G N 0.348 109.027 108.800 -0.200 0.000 2.352 556 G HA2 0.130 4.088 3.960 -0.002 0.000 0.283 556 G HA3 0.130 4.088 3.960 -0.002 0.000 0.283 556 G C -1.674 173.170 174.900 -0.095 0.000 1.308 556 G CA -0.897 44.167 45.100 -0.060 0.000 0.892 556 G HN 0.176 nan 8.290 nan 0.000 0.504 557 Y N 0.684 121.148 120.300 0.273 0.000 2.309 557 Y HA 0.603 5.152 4.550 -0.002 0.000 0.327 557 Y C 1.461 177.578 175.900 0.363 0.000 1.172 557 Y CA -0.252 58.021 58.100 0.289 0.000 1.280 557 Y CB 1.045 39.721 38.460 0.359 0.000 1.234 557 Y HN 0.632 nan 8.280 nan 0.000 0.512 558 I N 0.053 120.835 120.570 0.353 0.000 3.170 558 I HA 0.693 4.861 4.170 -0.002 0.000 0.312 558 I C -2.936 173.097 176.117 -0.140 0.000 1.085 558 I CA -3.337 58.019 61.300 0.092 0.000 0.999 558 I CB 1.937 39.959 38.000 0.037 0.000 1.233 558 I HN 0.232 nan 8.210 nan 0.000 0.467 559 P HA 0.155 nan 4.420 nan 0.000 0.275 559 P C -1.208 175.881 177.300 -0.351 0.000 1.227 559 P CA -0.307 62.388 63.100 -0.676 0.000 0.781 559 P CB 0.565 31.556 31.700 -1.183 0.000 0.906 560 K N 1.684 122.025 120.400 -0.099 0.000 2.120 560 K HA 0.190 4.509 4.320 -0.002 0.000 0.245 560 K C 0.022 176.545 176.600 -0.129 0.000 1.024 560 K CA -0.554 55.690 56.287 -0.072 0.000 0.906 560 K CB 0.517 33.034 32.500 0.029 0.000 1.051 560 K HN 0.344 nan 8.250 nan 0.000 0.491 561 E N 0.682 120.826 120.200 -0.094 0.000 2.529 561 E HA -0.163 4.185 4.350 -0.002 0.000 0.259 561 E C -0.616 175.948 176.600 -0.059 0.000 0.966 561 E CA 0.693 57.039 56.400 -0.089 0.000 0.937 561 E CB 0.079 29.751 29.700 -0.046 0.000 0.923 561 E HN 0.707 nan 8.360 nan 0.000 0.468 562 D N 1.584 121.944 120.400 -0.068 0.000 3.046 562 D HA -0.293 4.346 4.640 -0.002 0.000 0.210 562 D C 0.700 176.993 176.300 -0.013 0.000 1.124 562 D CA 1.102 55.085 54.000 -0.028 0.000 0.986 562 D CB -1.336 39.465 40.800 0.001 0.000 1.118 562 D HN 0.496 nan 8.370 nan 0.000 0.416 563 A N -0.362 122.434 122.820 -0.039 0.000 1.929 563 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 563 A C 1.150 178.756 177.584 0.038 0.000 1.176 563 A CA 0.465 52.523 52.037 0.035 0.000 0.628 563 A CB 0.082 19.131 19.000 0.082 0.000 0.816 563 A HN 0.218 nan 8.150 nan 0.000 0.444 564 L N 1.097 122.271 121.223 -0.081 0.000 2.410 564 L HA 0.225 4.564 4.340 -0.002 0.000 0.273 564 L C 0.013 176.908 176.870 0.042 0.000 1.152 564 L CA -0.326 54.492 54.840 -0.035 0.000 0.855 564 L CB 0.113 42.107 42.059 -0.108 0.000 1.129 564 L HN 0.338 nan 8.230 nan 0.000 0.463 565 N N 5.077 123.820 118.700 0.072 0.000 2.401 565 N HA 0.141 4.880 4.740 -0.002 0.000 0.255 565 N C 0.056 175.612 175.510 0.077 0.000 1.110 565 N CA 0.103 53.192 53.050 0.065 0.000 0.949 565 N CB 0.438 38.956 38.487 0.052 0.000 1.110 565 N HN 0.716 nan 8.380 nan 0.000 0.490 566 L N 1.874 123.138 121.223 0.068 0.000 2.766 566 L HA 0.244 4.582 4.340 -0.002 0.000 0.242 566 L C 1.004 177.888 176.870 0.023 0.000 1.136 566 L CA -0.236 54.640 54.840 0.061 0.000 0.933 566 L CB -0.045 42.060 42.059 0.078 0.000 1.241 566 L HN 0.436 nan 8.230 nan 0.000 0.522 567 K N 1.285 121.699 120.400 0.024 0.000 2.511 567 K HA 0.151 4.469 4.320 -0.002 0.000 0.280 567 K C 1.088 177.683 176.600 -0.008 0.000 1.008 567 K CA 1.183 57.478 56.287 0.013 0.000 1.050 567 K CB 0.377 32.889 32.500 0.021 0.000 0.889 567 K HN 0.272 nan 8.250 nan 0.000 0.484 568 G N 2.994 111.785 108.800 -0.015 0.000 2.238 568 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.217 568 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.217 568 G C 0.014 174.883 174.900 -0.052 0.000 0.996 568 G CA -0.103 44.979 45.100 -0.030 0.000 0.632 568 G HN 0.494 nan 8.290 nan 0.000 0.503 569 L N 0.766 121.954 121.223 -0.059 0.000 2.448 569 L HA 0.732 5.071 4.340 -0.002 0.000 0.258 569 L C 1.563 178.404 176.870 -0.048 0.000 1.104 569 L CA -0.501 54.283 54.840 -0.093 0.000 0.800 569 L CB 0.675 42.641 42.059 -0.155 0.000 1.241 569 L HN 0.209 nan 8.230 nan 0.000 0.472 570 G N -2.021 106.746 108.800 -0.055 0.000 2.525 570 G HA2 0.182 4.140 3.960 -0.002 0.000 0.287 570 G HA3 0.182 4.140 3.960 -0.002 0.000 0.287 570 G C -0.789 174.137 174.900 0.043 0.000 1.350 570 G CA -0.368 44.734 45.100 0.004 0.000 1.039 570 G HN 0.625 nan 8.290 nan 0.000 0.513 571 H N -0.554 118.508 119.070 -0.014 0.000 3.038 571 H HA 0.180 4.734 4.556 -0.002 0.000 0.338 571 H C -0.198 175.143 175.328 0.022 0.000 1.041 571 H CA 0.066 56.119 56.048 0.008 0.000 1.394 571 H CB 0.179 29.948 29.762 0.012 0.000 1.357 571 H HN 0.033 nan 8.280 nan 0.000 0.600 572 I N 4.922 125.113 120.570 -0.632 0.000 2.533 572 I HA 0.127 4.295 4.170 -0.002 0.000 0.290 572 I C 0.417 176.168 176.117 -0.610 0.000 1.056 572 I CA -0.852 60.187 61.300 -0.436 0.000 1.057 572 I CB 1.365 39.344 38.000 -0.035 0.000 1.240 572 I HN 0.681 nan 8.210 nan 0.000 0.423 577 L N 0.505 121.734 121.223 0.010 0.000 2.109 577 L HA 0.164 4.502 4.340 -0.002 0.000 0.207 577 L C 1.250 177.919 176.870 -0.334 0.000 1.086 577 L CA 1.874 56.620 54.840 -0.155 0.000 0.760 577 L CB -0.185 41.790 42.059 -0.140 0.000 0.910 577 L HN 0.122 nan 8.230 nan 0.000 0.437 578 F N -0.974 118.945 119.950 -0.052 0.000 2.660 578 F HA 0.306 4.831 4.527 -0.003 0.000 0.302 578 F C 1.351 177.125 175.800 -0.044 0.000 1.103 578 F CA -0.167 57.796 58.000 -0.062 0.000 1.340 578 F CB -0.311 38.637 39.000 -0.086 0.000 1.048 578 F HN -0.077 nan 8.300 nan 0.000 0.551 579 S N 1.580 117.331 115.700 0.085 0.000 2.516 579 S HA 0.320 4.789 4.470 -0.002 0.000 0.282 579 S C -0.220 174.407 174.600 0.045 0.000 1.286 579 S CA -0.142 58.091 58.200 0.055 0.000 1.066 579 S CB -0.169 63.048 63.200 0.028 0.000 0.884 579 S HN 0.208 nan 8.310 nan 0.000 0.491 580 I N 4.595 125.197 120.570 0.052 0.000 2.411 580 I HA 0.247 4.416 4.170 -0.002 0.000 0.284 580 I C 0.013 176.211 176.117 0.135 0.000 1.012 580 I CA -0.433 60.912 61.300 0.075 0.000 1.119 580 I CB 1.826 39.771 38.000 -0.092 0.000 1.261 580 I HN 0.600 nan 8.210 nan 0.000 0.448 581 S N 5.841 121.709 115.700 0.279 0.000 2.508 581 S HA 0.294 4.762 4.470 -0.002 0.000 0.284 581 S C 0.973 175.772 174.600 0.332 0.000 1.192 581 S CA -0.585 57.765 58.200 0.249 0.000 1.070 581 S CB 1.731 65.050 63.200 0.198 0.000 1.004 581 S HN 0.743 nan 8.310 nan 0.000 0.493 582 K N 2.589 123.112 120.400 0.204 0.000 2.057 582 K HA -0.178 4.140 4.320 -0.002 0.000 0.207 582 K C 1.924 178.640 176.600 0.193 0.000 1.049 582 K CA 1.956 58.356 56.287 0.188 0.000 0.931 582 K CB -0.284 32.280 32.500 0.107 0.000 0.714 582 K HN 0.891 nan 8.250 nan 0.000 0.440 583 E N -0.097 120.200 120.200 0.160 0.000 2.031 583 E HA -0.241 4.107 4.350 -0.002 0.000 0.193 583 E C 1.890 178.559 176.600 0.115 0.000 0.994 583 E CA 1.511 57.980 56.400 0.115 0.000 0.800 583 E CB -0.364 29.394 29.700 0.096 0.000 0.752 583 E HN 0.361 nan 8.360 nan 0.000 0.447 584 F N -0.373 119.590 119.950 0.021 0.000 2.126 584 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 584 F C 1.549 177.241 175.800 -0.181 0.000 1.096 584 F CA 1.870 59.817 58.000 -0.089 0.000 1.255 584 F CB -0.272 38.655 39.000 -0.122 0.000 0.997 584 F HN 0.130 nan 8.300 nan 0.000 0.479 585 W N 0.659 122.060 121.300 0.169 0.000 2.584 585 W HA -0.059 4.599 4.660 -0.002 0.000 0.264 585 W C 2.224 178.719 176.519 -0.040 0.000 1.264 585 W CA 0.777 58.162 57.345 0.067 0.000 1.306 585 W CB -0.390 29.148 29.460 0.130 0.000 1.110 585 W HN -0.043 nan 8.180 nan 0.000 0.606 586 D N 0.261 120.735 120.400 0.122 0.000 2.097 586 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 586 D C 1.810 178.082 176.300 -0.047 0.000 0.984 586 D CA 1.351 55.382 54.000 0.051 0.000 0.826 586 D CB -0.119 40.702 40.800 0.035 0.000 0.973 586 D HN 0.151 nan 8.370 nan 0.000 0.460 587 K N 0.279 120.583 120.400 -0.160 0.000 2.097 587 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 587 K C 2.012 178.424 176.600 -0.312 0.000 1.049 587 K CA 0.959 57.098 56.287 -0.247 0.000 0.933 587 K CB 0.030 32.324 32.500 -0.344 0.000 0.717 587 K HN -0.027 nan 8.250 nan 0.000 0.442 588 E N 0.848 120.756 120.200 -0.487 0.000 2.072 588 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 588 E C 1.793 178.302 176.600 -0.152 0.000 0.982 588 E CA 0.701 56.797 56.400 -0.506 0.000 0.803 588 E CB -0.146 28.990 29.700 -0.940 0.000 0.755 588 E HN 0.047 nan 8.360 nan 0.000 0.453 589 V N 0.767 120.687 119.914 0.009 0.000 2.427 589 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 589 V C 2.216 178.363 176.094 0.087 0.000 1.051 589 V CA 2.422 64.805 62.300 0.140 0.000 1.048 589 V CB -0.353 31.592 31.823 0.204 0.000 0.666 589 V HN 0.476 nan 8.190 nan 0.000 0.456 590 E N -0.341 119.875 120.200 0.027 0.000 2.058 590 E HA -0.320 4.028 4.350 -0.002 0.000 0.194 590 E C 2.058 178.675 176.600 0.029 0.000 0.997 590 E CA 1.845 58.257 56.400 0.021 0.000 0.801 590 E CB -0.489 29.206 29.700 -0.009 0.000 0.746 590 E HN 0.768 nan 8.360 nan 0.000 0.450 591 D N 0.336 120.735 120.400 -0.001 0.000 2.144 591 D HA -0.148 4.490 4.640 -0.002 0.000 0.200 591 D C 2.145 178.519 176.300 0.123 0.000 0.978 591 D CA 1.017 55.038 54.000 0.035 0.000 0.833 591 D CB -0.069 40.718 40.800 -0.022 0.000 0.961 591 D HN 0.351 nan 8.370 nan 0.000 0.470 592 I N 0.855 121.505 120.570 0.134 0.000 2.252 592 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 592 I C 2.624 178.870 176.117 0.215 0.000 1.102 592 I CA 0.920 62.349 61.300 0.216 0.000 1.385 592 I CB -0.262 37.869 38.000 0.217 0.000 1.064 592 I HN 0.065 nan 8.210 nan 0.000 0.414 593 E N 1.447 121.749 120.200 0.171 0.000 2.058 593 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 593 E C 2.229 178.883 176.600 0.091 0.000 0.997 593 E CA 1.643 58.125 56.400 0.137 0.000 0.801 593 E CB -0.007 29.752 29.700 0.097 0.000 0.746 593 E HN 0.347 nan 8.360 nan 0.000 0.450 594 K N -0.620 119.825 120.400 0.074 0.000 2.103 594 K HA -0.199 4.120 4.320 -0.002 0.000 0.204 594 K C 2.171 178.776 176.600 0.007 0.000 1.052 594 K CA 1.145 57.452 56.287 0.033 0.000 0.945 594 K CB -0.345 32.173 32.500 0.030 0.000 0.722 594 K HN 0.189 nan 8.250 nan 0.000 0.443 595 Y N 1.703 121.937 120.300 -0.111 0.000 2.089 595 Y HA -0.215 4.334 4.550 -0.003 0.000 0.282 595 Y C 1.776 177.599 175.900 -0.128 0.000 1.139 595 Y CA 1.860 59.822 58.100 -0.230 0.000 1.123 595 Y CB -0.318 37.752 38.460 -0.651 0.000 0.980 595 Y HN -0.018 nan 8.280 nan 0.000 0.493 596 L N -0.943 120.261 121.223 -0.032 0.000 2.079 596 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 596 L C 2.276 179.083 176.870 -0.105 0.000 1.081 596 L CA 1.156 55.958 54.840 -0.063 0.000 0.752 596 L CB -0.679 41.454 42.059 0.123 0.000 0.896 596 L HN 0.180 nan 8.230 nan 0.000 0.433 597 V N -0.886 118.990 119.914 -0.064 0.000 2.488 597 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 597 V C 2.022 178.061 176.094 -0.092 0.000 1.046 597 V CA 1.506 63.773 62.300 -0.055 0.000 1.053 597 V CB -0.355 31.455 31.823 -0.021 0.000 0.679 597 V HN 0.383 nan 8.190 nan 0.000 0.458 598 D N -0.434 119.892 120.400 -0.124 0.000 2.091 598 D HA -0.108 4.530 4.640 -0.002 0.000 0.199 598 D C 2.373 178.568 176.300 -0.175 0.000 0.980 598 D CA 1.022 54.945 54.000 -0.127 0.000 0.831 598 D CB -0.132 40.595 40.800 -0.121 0.000 0.987 598 D HN 0.328 nan 8.370 nan 0.000 0.460 599 Q N 0.280 119.898 119.800 -0.303 0.000 2.119 599 Q HA -0.043 4.295 4.340 -0.002 0.000 0.201 599 Q C 2.296 178.171 176.000 -0.208 0.000 0.972 599 Q CA 0.760 56.366 55.803 -0.328 0.000 0.847 599 Q CB 0.155 28.511 28.738 -0.636 0.000 0.903 599 Q HN 0.226 nan 8.270 nan 0.000 0.433 600 V N 0.461 120.271 119.914 -0.173 0.000 3.125 600 V HA -0.032 4.087 4.120 -0.002 0.000 0.249 600 V C 1.211 177.247 176.094 -0.096 0.000 1.113 600 V CA 0.568 62.806 62.300 -0.103 0.000 1.106 600 V CB -0.422 31.348 31.823 -0.089 0.000 0.768 600 V HN 0.309 nan 8.190 nan 0.000 0.468 601 N N 1.302 119.948 118.700 -0.091 0.000 1.347 601 N HA -0.394 4.345 4.740 -0.002 0.000 0.141 601 N C 1.252 176.726 175.510 -0.061 0.000 0.677 601 N CA 2.672 55.678 53.050 -0.072 0.000 1.016 601 N CB -1.462 36.980 38.487 -0.075 0.000 1.268 601 N HN 0.413 nan 8.380 nan 0.000 0.487 602 A N -0.302 122.482 122.820 -0.060 0.000 2.168 602 A HA -0.012 4.306 4.320 -0.002 0.000 0.215 602 A C 1.269 178.821 177.584 -0.054 0.000 1.152 602 A CA 1.777 53.784 52.037 -0.051 0.000 0.716 602 A CB -0.263 18.707 19.000 -0.049 0.000 0.794 602 A HN 0.592 nan 8.150 nan 0.000 0.465 603 D N -0.754 119.605 120.400 -0.069 0.000 2.339 603 D HA 0.081 4.720 4.640 -0.002 0.000 0.217 603 D C 0.059 176.304 176.300 -0.091 0.000 1.050 603 D CA -0.114 53.840 54.000 -0.076 0.000 0.856 603 D CB 0.113 40.861 40.800 -0.086 0.000 0.922 603 D HN 0.311 nan 8.370 nan 0.000 0.518 604 L N 2.682 123.855 121.223 -0.082 0.000 2.477 604 L HA 0.170 4.509 4.340 -0.002 0.000 0.272 604 L C -2.332 174.512 176.870 -0.044 0.000 1.157 604 L CA -1.106 53.686 54.840 -0.079 0.000 0.889 604 L CB 0.258 42.290 42.059 -0.045 0.000 1.158 604 L HN -0.263 nan 8.230 nan 0.000 0.473 605 P HA 0.111 nan 4.420 nan 0.000 0.275 605 P C 0.590 177.900 177.300 0.017 0.000 1.228 605 P CA -0.399 62.699 63.100 -0.003 0.000 0.786 605 P CB 0.519 32.226 31.700 0.012 0.000 0.927 606 C N 0.753 120.065 119.300 0.020 0.000 2.432 606 C HA -0.057 4.401 4.460 -0.002 0.000 0.280 606 C C 1.946 176.955 174.990 0.032 0.000 1.353 606 C CA 0.405 59.436 59.018 0.021 0.000 1.766 606 C CB -1.613 26.137 27.740 0.015 0.000 1.924 606 C HN 0.575 nan 8.230 nan 0.000 0.509 607 E N 1.394 121.624 120.200 0.049 0.000 2.118 607 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 607 E C 2.164 178.802 176.600 0.063 0.000 0.992 607 E CA 1.479 57.917 56.400 0.064 0.000 0.804 607 E CB -0.099 29.661 29.700 0.100 0.000 0.741 607 E HN 0.634 nan 8.360 nan 0.000 0.458 608 I N 1.260 121.878 120.570 0.079 0.000 2.315 608 I HA -0.198 3.970 4.170 -0.002 0.000 0.248 608 I C 1.986 178.149 176.117 0.076 0.000 1.117 608 I CA 1.373 62.744 61.300 0.119 0.000 1.404 608 I CB -1.082 37.004 38.000 0.142 0.000 1.071 608 I HN 0.162 nan 8.210 nan 0.000 0.419 609 E N 0.856 121.084 120.200 0.045 0.000 2.110 609 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 609 E C 2.304 178.895 176.600 -0.013 0.000 0.988 609 E CA 0.917 57.331 56.400 0.023 0.000 0.804 609 E CB -0.166 29.543 29.700 0.014 0.000 0.745 609 E HN 0.480 nan 8.360 nan 0.000 0.458 610 R N 0.859 121.350 120.500 -0.015 0.000 2.081 610 R HA -0.105 4.233 4.340 -0.002 0.000 0.235 610 R C 2.121 178.359 176.300 -0.103 0.000 1.131 610 R CA 0.964 57.040 56.100 -0.041 0.000 0.960 610 R CB -0.176 30.113 30.300 -0.019 0.000 0.856 610 R HN 0.164 nan 8.270 nan 0.000 0.436 611 E N 0.869 120.987 120.200 -0.138 0.000 2.150 611 E HA -0.126 4.222 4.350 -0.002 0.000 0.193 611 E C 2.080 178.338 176.600 -0.570 0.000 0.985 611 E CA 0.892 57.087 56.400 -0.342 0.000 0.814 611 E CB -0.103 29.381 29.700 -0.360 0.000 0.752 611 E HN 0.406 nan 8.360 nan 0.000 0.466 612 I N 0.594 120.947 120.570 -0.361 0.000 2.163 612 I HA -0.264 3.904 4.170 -0.002 0.000 0.240 612 I C 2.503 178.542 176.117 -0.130 0.000 1.081 612 I CA 0.623 61.796 61.300 -0.212 0.000 1.353 612 I CB -0.286 37.741 38.000 0.045 0.000 1.054 612 I HN 0.085 nan 8.210 nan 0.000 0.407 613 L N 1.362 122.533 121.223 -0.087 0.000 2.042 613 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 613 L C 2.560 179.381 176.870 -0.081 0.000 1.076 613 L CA 2.173 56.978 54.840 -0.058 0.000 0.749 613 L CB -0.797 41.236 42.059 -0.043 0.000 0.893 613 L HN 0.213 nan 8.230 nan 0.000 0.432 614 A N -0.831 121.917 122.820 -0.121 0.000 1.940 614 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 614 A C 2.237 179.736 177.584 -0.141 0.000 1.176 614 A CA 1.941 53.900 52.037 -0.130 0.000 0.631 614 A CB -0.965 17.945 19.000 -0.149 0.000 0.814 614 A HN 0.501 nan 8.150 nan 0.000 0.446 615 L N 0.646 121.767 121.223 -0.170 0.000 2.093 615 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 615 L C 2.375 179.223 176.870 -0.036 0.000 1.085 615 L CA 2.636 57.409 54.840 -0.111 0.000 0.755 615 L CB -0.535 41.485 42.059 -0.065 0.000 0.904 615 L HN 0.559 nan 8.230 nan 0.000 0.435 616 K N -1.344 119.046 120.400 -0.016 0.000 2.211 616 K HA -0.174 4.145 4.320 -0.002 0.000 0.203 616 K C 1.848 178.442 176.600 -0.010 0.000 1.050 616 K CA 1.506 57.800 56.287 0.011 0.000 0.945 616 K CB -0.474 32.038 32.500 0.020 0.000 0.732 616 K HN 0.483 nan 8.250 nan 0.000 0.451 617 Q N 0.924 120.703 119.800 -0.035 0.000 2.049 617 Q HA -0.023 4.316 4.340 -0.002 0.000 0.198 617 Q C 2.240 178.213 176.000 -0.045 0.000 0.971 617 Q CA 1.326 57.107 55.803 -0.037 0.000 0.833 617 Q CB -0.071 28.640 28.738 -0.045 0.000 0.896 617 Q HN 0.331 nan 8.270 nan 0.000 0.434 618 R N 0.396 120.854 120.500 -0.070 0.000 2.105 618 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 618 R C 2.218 178.480 176.300 -0.064 0.000 1.135 618 R CA 1.196 57.246 56.100 -0.083 0.000 0.967 618 R CB -0.305 29.916 30.300 -0.131 0.000 0.861 618 R HN 0.288 nan 8.270 nan 0.000 0.442 619 I N 0.797 121.343 120.570 -0.041 0.000 2.315 619 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 619 I C 2.416 178.537 176.117 0.008 0.000 1.117 619 I CA 1.295 62.590 61.300 -0.009 0.000 1.404 619 I CB -0.341 37.691 38.000 0.052 0.000 1.071 619 I HN 0.225 nan 8.210 nan 0.000 0.419 620 S N -0.246 115.457 115.700 0.005 0.000 2.442 620 S HA -0.181 4.288 4.470 -0.002 0.000 0.236 620 S C 1.179 175.779 174.600 0.000 0.000 1.007 620 S CA 0.558 58.762 58.200 0.007 0.000 0.965 620 S CB -0.263 62.939 63.200 0.002 0.000 0.773 620 S HN 0.359 nan 8.310 nan 0.000 0.504 621 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 621 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 621 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 621 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 621 Q HN 0.000 nan 8.270 nan 0.000 0.481