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 1khf_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLSAKVVQGS LDSLPQAVRE FLENNAELCQ PDHIHICDGS EEENGRLLGQ DATA SEQUENCE MEEEGILRRL KKYDNCWLAL TDPRDVARIE SKTVIVTQEQ RDTVPIPKTG DATA SEQUENCE LSQLGRWMSE EDFEKAFNAR FPGCMKGRTM YVIPFSMGPL GSPLSKIGIE DATA SEQUENCE LTDSPYVVAS MRIMTRMGTP VLEALGDGEF VKCLHSVGCP LPLQKPLVNN DATA SEQUENCE WPCNPELTLI AHLPDRREII SFGSGYGGNS LLGKKCFALR MASRLAKEEG DATA SEQUENCE WLAEHMLVLG ITNPEGEKKY LAAAFPSACG KTNLAMMNPS LPGWKVECVG DATA SEQUENCE DDIAWMKFDA QGHLRAINPE NGFFGVAPGT SVKTNPNAIK TIQKNTIFTN DATA SEQUENCE VAETSDGGVY WEGIDEPLAS GVTITSWKNK EWSSEDGEPC AHPNSRFCTP DATA SEQUENCE ASQCPIIDAA WESPEGVPIE GIIFGGRRPA GVPLVYEALS WQHGVFVGAA DATA SEQUENCE MRSEAXXXXX XXXKIIMHDP FAMRPFFGYN FGKYLAHWLS MAQHPAAKLP DATA SEQUENCE KIFHVNWFRK DKEGKFLWPG FGENSRVLEW MFNRIDGXXS TKLTPIGYIP DATA SEQUENCE KEDALNLKGL GHINMMELFS ISKEFWDKEV EDIEKYLVDQ VNADLPCEIE DATA SEQUENCE REILALKQRI SQM 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 0.000 175.504 175.510 -0.009 0.000 1.280 10 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 10 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 11 L N 2.797 124.015 121.223 -0.009 0.000 2.046 11 L HA 0.055 4.394 4.340 -0.003 0.000 0.208 11 L C 2.445 179.310 176.870 -0.008 0.000 1.077 11 L CA 2.874 57.707 54.840 -0.012 0.000 0.747 11 L CB -0.906 41.147 42.059 -0.010 0.000 0.896 11 L HN 0.622 nan 8.230 nan 0.000 0.432 12 S N -0.408 115.290 115.700 -0.003 0.000 2.420 12 S HA -0.231 4.237 4.470 -0.003 0.000 0.237 12 S C 2.058 176.661 174.600 0.004 0.000 1.023 12 S CA 0.955 59.154 58.200 -0.000 0.000 0.991 12 S CB -1.093 62.108 63.200 0.000 0.000 0.792 12 S HN 0.522 nan 8.310 nan 0.000 0.488 13 A N 1.800 124.622 122.820 0.004 0.000 2.067 13 A HA 0.014 4.333 4.320 -0.003 0.000 0.219 13 A C 2.109 179.712 177.584 0.031 0.000 1.158 13 A CA 1.130 53.174 52.037 0.012 0.000 0.661 13 A CB -0.335 18.668 19.000 0.004 0.000 0.801 13 A HN 0.604 nan 8.150 nan 0.000 0.452 14 K N -0.471 119.941 120.400 0.021 0.000 2.361 14 K HA 0.188 4.506 4.320 -0.003 0.000 0.194 14 K C -0.277 176.385 176.600 0.104 0.000 1.032 14 K CA -0.088 56.227 56.287 0.047 0.000 1.048 14 K CB 0.494 32.961 32.500 -0.056 0.000 0.842 14 K HN 0.235 nan 8.250 nan 0.000 0.526 15 V N 3.151 123.092 119.914 0.045 0.000 2.450 15 V HA -0.054 4.064 4.120 -0.003 0.000 0.281 15 V C 1.305 177.401 176.094 0.004 0.000 1.019 15 V CA 0.155 62.466 62.300 0.018 0.000 1.062 15 V CB 0.758 32.576 31.823 -0.008 0.000 0.979 15 V HN 0.132 nan 8.190 nan 0.000 0.477 16 V N 1.756 121.658 119.914 -0.021 0.000 3.650 16 V HA 0.315 4.433 4.120 -0.003 0.000 0.271 16 V C 0.399 176.420 176.094 -0.122 0.000 1.281 16 V CA 0.487 62.748 62.300 -0.065 0.000 1.120 16 V CB -0.210 31.553 31.823 -0.100 0.000 0.856 16 V HN 0.866 nan 8.190 nan 0.000 0.443 17 Q N -0.023 119.666 119.800 -0.185 0.000 2.327 17 Q HA 0.545 4.883 4.340 -0.003 0.000 0.265 17 Q C -0.202 175.683 176.000 -0.192 0.000 0.993 17 Q CA 0.271 55.916 55.803 -0.263 0.000 0.885 17 Q CB 1.812 30.197 28.738 -0.588 0.000 1.379 17 Q HN 0.995 nan 8.270 nan 0.000 0.408 18 G N 1.624 110.350 108.800 -0.123 0.000 2.698 18 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.225 18 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.225 18 G C -1.049 173.822 174.900 -0.049 0.000 1.345 18 G CA -0.211 44.844 45.100 -0.075 0.000 0.871 18 G HN 0.847 nan 8.290 nan 0.000 0.540 19 S N -1.298 114.384 115.700 -0.030 0.000 2.571 19 S HA 0.599 5.067 4.470 -0.003 0.000 0.284 19 S C 1.478 176.072 174.600 -0.011 0.000 1.128 19 S CA 0.071 58.260 58.200 -0.019 0.000 0.970 19 S CB 1.447 64.638 63.200 -0.014 0.000 1.039 19 S HN 1.032 nan 8.310 nan 0.000 0.485 20 L N 2.747 123.966 121.223 -0.006 0.000 2.089 20 L HA -0.161 4.178 4.340 -0.003 0.000 0.213 20 L C 1.476 178.348 176.870 0.004 0.000 1.079 20 L CA 1.521 56.362 54.840 0.001 0.000 0.758 20 L CB -0.224 41.837 42.059 0.003 0.000 0.891 20 L HN 0.734 nan 8.230 nan 0.000 0.433 21 D N -1.174 119.227 120.400 0.002 0.000 2.363 21 D HA -0.065 4.573 4.640 -0.003 0.000 0.226 21 D C 1.752 178.054 176.300 0.003 0.000 1.020 21 D CA 1.178 55.181 54.000 0.004 0.000 0.892 21 D CB 0.233 41.035 40.800 0.003 0.000 0.900 21 D HN 0.425 nan 8.370 nan 0.000 0.531 22 S N -0.521 115.179 115.700 0.000 0.000 2.559 22 S HA 0.148 4.616 4.470 -0.003 0.000 0.226 22 S C 0.665 175.263 174.600 -0.002 0.000 1.000 22 S CA -0.485 57.714 58.200 -0.002 0.000 0.948 22 S CB 0.188 63.385 63.200 -0.006 0.000 0.870 22 S HN 0.015 nan 8.310 nan 0.000 0.497 23 L N 2.264 123.487 121.223 0.001 0.000 2.350 23 L HA 0.511 4.849 4.340 -0.003 0.000 0.275 23 L C -2.465 174.410 176.870 0.008 0.000 1.099 23 L CA -2.460 52.379 54.840 -0.001 0.000 0.808 23 L CB 0.314 42.377 42.059 0.006 0.000 1.149 23 L HN -0.042 nan 8.230 nan 0.000 0.442 24 P HA -0.049 nan 4.420 nan 0.000 0.266 24 P C 0.104 177.434 177.300 0.050 0.000 1.193 24 P CA -0.085 63.030 63.100 0.024 0.000 0.770 24 P CB 0.608 32.320 31.700 0.020 0.000 0.836 25 Q N 3.792 123.628 119.800 0.059 0.000 2.077 25 Q HA -0.237 4.101 4.340 -0.003 0.000 0.206 25 Q C 1.946 178.017 176.000 0.118 0.000 0.989 25 Q CA 2.639 58.486 55.803 0.073 0.000 0.853 25 Q CB -1.193 27.579 28.738 0.057 0.000 0.907 25 Q HN 0.531 nan 8.270 nan 0.000 0.418 26 A N -0.830 122.084 122.820 0.157 0.000 1.972 26 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 26 A C 2.267 180.088 177.584 0.395 0.000 1.169 26 A CA 1.581 53.769 52.037 0.251 0.000 0.635 26 A CB -0.670 18.485 19.000 0.259 0.000 0.810 26 A HN 0.279 nan 8.150 nan 0.000 0.446 27 V N -0.036 120.034 119.914 0.259 0.000 2.358 27 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 27 V C 2.618 178.828 176.094 0.193 0.000 1.047 27 V CA 2.173 64.547 62.300 0.123 0.000 1.035 27 V CB -0.796 30.935 31.823 -0.154 0.000 0.658 27 V HN 0.709 nan 8.190 nan 0.000 0.452 28 R N 0.252 120.829 120.500 0.129 0.000 2.081 28 R HA -0.204 4.134 4.340 -0.003 0.000 0.235 28 R C 2.241 178.617 176.300 0.127 0.000 1.131 28 R CA 2.021 58.180 56.100 0.099 0.000 0.960 28 R CB -0.200 30.139 30.300 0.065 0.000 0.856 28 R HN 0.600 nan 8.270 nan 0.000 0.436 29 E N -0.344 119.954 120.200 0.164 0.000 2.077 29 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 29 E C 1.683 178.416 176.600 0.221 0.000 0.989 29 E CA 1.310 57.805 56.400 0.158 0.000 0.800 29 E CB -0.243 29.540 29.700 0.138 0.000 0.746 29 E HN 0.281 nan 8.360 nan 0.000 0.452 30 F N 1.649 121.680 119.950 0.136 0.000 2.091 30 F HA -0.229 4.296 4.527 -0.002 0.000 0.299 30 F C 2.026 177.896 175.800 0.117 0.000 1.103 30 F CA 1.201 59.293 58.000 0.153 0.000 1.228 30 F CB -0.508 38.670 39.000 0.298 0.000 0.984 30 F HN 0.043 nan 8.300 nan 0.000 0.477 31 L N 0.808 122.017 121.223 -0.023 0.000 2.017 31 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 31 L C 2.169 178.978 176.870 -0.101 0.000 1.073 31 L CA 1.989 56.730 54.840 -0.164 0.000 0.745 31 L CB -1.190 40.845 42.059 -0.040 0.000 0.894 31 L HN 0.271 nan 8.230 nan 0.000 0.432 32 E N -0.392 119.799 120.200 -0.016 0.000 2.031 32 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 32 E C 1.917 178.514 176.600 -0.006 0.000 0.994 32 E CA 1.380 57.778 56.400 -0.003 0.000 0.800 32 E CB -0.215 29.499 29.700 0.025 0.000 0.752 32 E HN 0.539 nan 8.360 nan 0.000 0.447 33 N N 0.932 119.641 118.700 0.015 0.000 2.104 33 N HA -0.131 4.608 4.740 -0.003 0.000 0.190 33 N C 1.393 176.905 175.510 0.003 0.000 1.024 33 N CA 1.016 54.084 53.050 0.030 0.000 0.853 33 N CB -0.324 38.212 38.487 0.082 0.000 1.008 33 N HN 0.201 nan 8.380 nan 0.000 0.424 34 N N 0.382 119.037 118.700 -0.074 0.000 2.333 34 N HA 0.058 4.796 4.740 -0.003 0.000 0.178 34 N C 1.571 177.052 175.510 -0.049 0.000 1.018 34 N CA 0.697 53.700 53.050 -0.080 0.000 0.882 34 N CB -0.016 38.337 38.487 -0.223 0.000 0.984 34 N HN 0.194 nan 8.380 nan 0.000 0.434 35 A N 1.687 124.467 122.820 -0.066 0.000 1.877 35 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 35 A C 2.106 179.679 177.584 -0.020 0.000 1.186 35 A CA 1.270 53.282 52.037 -0.042 0.000 0.620 35 A CB -0.510 18.462 19.000 -0.046 0.000 0.822 35 A HN 0.255 nan 8.150 nan 0.000 0.443 36 E N -0.930 119.263 120.200 -0.011 0.000 2.077 36 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 36 E C 1.961 178.568 176.600 0.012 0.000 0.989 36 E CA 1.258 57.658 56.400 0.001 0.000 0.800 36 E CB -0.188 29.517 29.700 0.008 0.000 0.746 36 E HN 0.522 nan 8.360 nan 0.000 0.452 37 L N 0.297 121.537 121.223 0.027 0.000 2.005 37 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 37 L C 2.150 179.045 176.870 0.041 0.000 1.072 37 L CA 1.790 56.657 54.840 0.046 0.000 0.744 37 L CB -0.500 41.608 42.059 0.082 0.000 0.895 37 L HN 0.168 nan 8.230 nan 0.000 0.433 38 C N -0.447 118.880 119.300 0.046 0.000 2.468 38 C HA 0.109 4.568 4.460 -0.003 0.000 0.277 38 C C 0.919 175.921 174.990 0.019 0.000 1.400 38 C CA -0.359 58.695 59.018 0.061 0.000 1.770 38 C CB -0.849 26.947 27.740 0.094 0.000 1.905 38 C HN 0.687 nan 8.230 nan 0.000 0.519 39 Q N -0.534 119.265 119.800 -0.002 0.000 2.452 39 Q HA -0.154 4.184 4.340 -0.003 0.000 0.318 39 Q C -2.384 173.591 176.000 -0.041 0.000 1.386 39 Q CA 0.725 56.514 55.803 -0.024 0.000 0.872 39 Q CB -1.584 27.140 28.738 -0.022 0.000 1.151 39 Q HN 0.469 nan 8.270 nan 0.000 0.417 40 P HA 0.078 nan 4.420 nan 0.000 0.274 40 P C 0.476 177.706 177.300 -0.118 0.000 1.231 40 P CA -0.206 62.856 63.100 -0.063 0.000 0.790 40 P CB 0.714 32.380 31.700 -0.056 0.000 0.951 41 D N 0.006 120.314 120.400 -0.154 0.000 2.117 41 D HA -0.072 4.566 4.640 -0.003 0.000 0.198 41 D C 0.337 176.246 176.300 -0.653 0.000 0.982 41 D CA 1.815 55.608 54.000 -0.345 0.000 0.828 41 D CB -0.234 40.394 40.800 -0.287 0.000 0.967 41 D HN 0.583 nan 8.370 nan 0.000 0.464 42 H N -1.762 117.265 119.070 -0.071 0.000 2.894 42 H HA 0.462 5.017 4.556 -0.003 0.000 0.368 42 H C -0.611 174.647 175.328 -0.116 0.000 1.181 42 H CA -0.898 55.100 56.048 -0.083 0.000 1.146 42 H CB 1.835 31.549 29.762 -0.080 0.000 1.839 42 H HN -0.247 nan 8.280 nan 0.000 0.557 43 I N 1.446 122.039 120.570 0.037 0.000 2.389 43 I HA 0.161 4.330 4.170 -0.003 0.000 0.288 43 I C -0.434 175.678 176.117 -0.008 0.000 0.999 43 I CA -0.285 61.001 61.300 -0.023 0.000 1.129 43 I CB 0.786 38.776 38.000 -0.016 0.000 1.288 43 I HN 0.702 nan 8.210 nan 0.000 0.444 44 H N 6.361 125.331 119.070 -0.168 0.000 2.638 44 H HA 0.585 5.139 4.556 -0.003 0.000 0.317 44 H C -0.857 174.479 175.328 0.014 0.000 1.006 44 H CA -0.539 55.451 56.048 -0.096 0.000 1.222 44 H CB 1.157 30.810 29.762 -0.181 0.000 1.419 44 H HN 0.507 nan 8.280 nan 0.000 0.489 45 I N 6.058 126.622 120.570 -0.009 0.000 2.322 45 I HA 0.074 4.242 4.170 -0.003 0.000 0.292 45 I C 0.091 176.290 176.117 0.136 0.000 1.060 45 I CA -0.402 60.941 61.300 0.070 0.000 1.309 45 I CB 0.370 38.369 38.000 -0.003 0.000 1.415 45 I HN 0.624 nan 8.210 nan 0.000 0.492 46 C N 5.067 124.533 119.300 0.276 0.000 2.644 46 C HA 0.075 4.534 4.460 -0.003 0.000 0.417 46 C C 1.461 176.537 174.990 0.143 0.000 1.304 46 C CA -0.373 58.819 59.018 0.291 0.000 2.035 46 C CB 0.151 28.031 27.740 0.234 0.000 2.673 46 C HN 0.826 nan 8.230 nan 0.000 0.602 47 D N -0.377 120.096 120.400 0.122 0.000 2.407 47 D HA 0.183 4.821 4.640 -0.003 0.000 0.208 47 D C 1.392 177.726 176.300 0.056 0.000 1.083 47 D CA 0.717 54.756 54.000 0.064 0.000 0.844 47 D CB -0.160 40.661 40.800 0.035 0.000 0.967 47 D HN 0.952 nan 8.370 nan 0.000 0.506 48 G N 0.535 109.373 108.800 0.065 0.000 2.176 48 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.253 48 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.253 48 G C 0.444 175.362 174.900 0.029 0.000 0.979 48 G CA 0.500 45.624 45.100 0.039 0.000 0.641 48 G HN 0.845 nan 8.290 nan 0.000 0.530 49 S N -0.121 115.602 115.700 0.038 0.000 2.593 49 S HA 0.510 4.979 4.470 -0.003 0.000 0.269 49 S C 1.118 175.731 174.600 0.023 0.000 1.334 49 S CA 0.454 58.671 58.200 0.029 0.000 1.015 49 S CB 1.670 64.888 63.200 0.030 0.000 0.912 49 S HN 0.370 nan 8.310 nan 0.000 0.541 50 E N 1.311 121.524 120.200 0.022 0.000 2.070 50 E HA -0.226 4.123 4.350 -0.003 0.000 0.197 50 E C 1.785 178.399 176.600 0.023 0.000 1.004 50 E CA 1.917 58.331 56.400 0.022 0.000 0.805 50 E CB -0.218 29.500 29.700 0.029 0.000 0.744 50 E HN 0.805 nan 8.360 nan 0.000 0.451 51 E N 0.754 120.971 120.200 0.028 0.000 2.153 51 E HA -0.197 4.152 4.350 -0.003 0.000 0.194 51 E C 1.885 178.505 176.600 0.033 0.000 0.988 51 E CA 1.067 57.486 56.400 0.031 0.000 0.811 51 E CB -0.108 29.610 29.700 0.031 0.000 0.746 51 E HN 0.323 nan 8.360 nan 0.000 0.466 52 E N 0.654 120.879 120.200 0.042 0.000 2.072 52 E HA -0.229 4.120 4.350 -0.003 0.000 0.190 52 E C 1.868 178.474 176.600 0.010 0.000 0.982 52 E CA 1.122 57.562 56.400 0.065 0.000 0.803 52 E CB -0.029 29.736 29.700 0.109 0.000 0.755 52 E HN 0.113 nan 8.360 nan 0.000 0.453 53 N N 0.066 118.757 118.700 -0.015 0.000 2.084 53 N HA -0.105 4.634 4.740 -0.003 0.000 0.190 53 N C 1.834 177.287 175.510 -0.096 0.000 1.030 53 N CA 1.859 54.867 53.050 -0.070 0.000 0.849 53 N CB -0.654 37.800 38.487 -0.055 0.000 1.012 53 N HN 0.237 nan 8.380 nan 0.000 0.423 54 G N 0.325 109.101 108.800 -0.041 0.000 2.421 54 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.216 54 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.216 54 G C 1.685 176.560 174.900 -0.041 0.000 1.171 54 G CA 0.529 45.613 45.100 -0.026 0.000 0.775 54 G HN 0.295 nan 8.290 nan 0.000 0.543 55 R N -0.347 120.144 120.500 -0.016 0.000 2.083 55 R HA 0.010 4.348 4.340 -0.003 0.000 0.237 55 R C 2.646 178.915 176.300 -0.052 0.000 1.137 55 R CA 1.215 57.311 56.100 -0.007 0.000 0.951 55 R CB -0.467 29.853 30.300 0.034 0.000 0.851 55 R HN 0.343 nan 8.270 nan 0.000 0.434 56 L N 0.506 121.671 121.223 -0.096 0.000 2.156 56 L HA -0.136 4.203 4.340 -0.003 0.000 0.208 56 L C 2.292 179.031 176.870 -0.218 0.000 1.095 56 L CA 0.742 55.490 54.840 -0.153 0.000 0.770 56 L CB -0.271 41.651 42.059 -0.228 0.000 0.914 56 L HN 0.209 nan 8.230 nan 0.000 0.439 57 L N -0.564 120.477 121.223 -0.305 0.000 2.017 57 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 57 L C 2.700 179.340 176.870 -0.384 0.000 1.073 57 L CA 1.529 56.030 54.840 -0.564 0.000 0.745 57 L CB -1.265 40.261 42.059 -0.888 0.000 0.894 57 L HN 0.310 nan 8.230 nan 0.000 0.432 58 G N -0.793 107.898 108.800 -0.182 0.000 2.459 58 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 58 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 58 G C 1.476 176.366 174.900 -0.016 0.000 1.183 58 G CA 0.537 45.619 45.100 -0.029 0.000 0.776 58 G HN 0.400 nan 8.290 nan 0.000 0.552 59 Q N -0.544 119.235 119.800 -0.035 0.000 2.112 59 Q HA -0.067 4.272 4.340 -0.003 0.000 0.206 59 Q C 2.672 178.665 176.000 -0.011 0.000 0.987 59 Q CA 1.420 57.217 55.803 -0.010 0.000 0.858 59 Q CB -0.243 28.491 28.738 -0.007 0.000 0.905 59 Q HN 0.472 nan 8.270 nan 0.000 0.420 60 M N 0.114 119.680 119.600 -0.057 0.000 2.117 60 M HA -0.196 4.282 4.480 -0.003 0.000 0.262 60 M C 2.175 178.502 176.300 0.044 0.000 1.065 60 M CA 1.356 56.641 55.300 -0.024 0.000 1.114 60 M CB -0.179 32.380 32.600 -0.069 0.000 1.361 60 M HN 0.234 nan 8.290 nan 0.000 0.408 61 E N 0.413 120.648 120.200 0.058 0.000 2.038 61 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 61 E C 1.781 178.454 176.600 0.122 0.000 1.000 61 E CA 1.329 57.829 56.400 0.166 0.000 0.803 61 E CB 0.132 29.989 29.700 0.261 0.000 0.750 61 E HN 0.333 nan 8.360 nan 0.000 0.448 62 E N 0.627 120.879 120.200 0.087 0.000 2.097 62 E HA -0.202 4.147 4.350 -0.003 0.000 0.196 62 E C 1.860 178.499 176.600 0.065 0.000 1.000 62 E CA 0.988 57.431 56.400 0.071 0.000 0.804 62 E CB -0.175 29.557 29.700 0.053 0.000 0.740 62 E HN 0.366 nan 8.360 nan 0.000 0.454 63 E N -0.677 119.560 120.200 0.061 0.000 2.502 63 E HA 0.021 4.369 4.350 -0.003 0.000 0.194 63 E C 1.004 177.647 176.600 0.073 0.000 1.062 63 E CA 0.595 57.029 56.400 0.057 0.000 0.867 63 E CB 0.410 30.137 29.700 0.045 0.000 0.888 63 E HN 0.398 nan 8.360 nan 0.000 0.510 64 G N 1.287 110.143 108.800 0.093 0.000 2.176 64 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.253 64 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.253 64 G C 1.073 176.055 174.900 0.137 0.000 0.979 64 G CA 0.510 45.676 45.100 0.110 0.000 0.641 64 G HN 0.336 nan 8.290 nan 0.000 0.530 65 I N -0.291 120.359 120.570 0.134 0.000 2.315 65 I HA 0.155 4.323 4.170 -0.003 0.000 0.248 65 I C 1.414 177.668 176.117 0.228 0.000 1.117 65 I CA 1.103 62.506 61.300 0.171 0.000 1.404 65 I CB -0.133 37.939 38.000 0.120 0.000 1.071 65 I HN 0.146 nan 8.210 nan 0.000 0.419 66 L N 0.031 121.391 121.223 0.228 0.000 2.354 66 L HA 0.524 4.862 4.340 -0.003 0.000 0.264 66 L C -0.426 176.660 176.870 0.359 0.000 1.008 66 L CA -0.738 54.296 54.840 0.322 0.000 0.819 66 L CB 2.151 44.414 42.059 0.340 0.000 1.339 66 L HN -0.028 nan 8.230 nan 0.000 0.420 67 R N 0.856 121.585 120.500 0.381 0.000 2.637 67 R HA 0.545 4.883 4.340 -0.003 0.000 0.291 67 R C -0.825 175.637 176.300 0.271 0.000 0.963 67 R CA -1.112 55.169 56.100 0.301 0.000 0.901 67 R CB 2.346 32.755 30.300 0.181 0.000 1.160 67 R HN 0.385 nan 8.270 nan 0.000 0.457 68 R N 1.606 122.122 120.500 0.026 0.000 2.594 68 R HA 0.161 4.499 4.340 -0.003 0.000 0.272 68 R C -0.646 175.503 176.300 -0.252 0.000 1.074 68 R CA 0.142 55.953 56.100 -0.482 0.000 1.105 68 R CB 0.423 30.411 30.300 -0.519 0.000 1.008 68 R HN 0.507 nan 8.270 nan 0.000 0.472 69 L N 6.354 127.399 121.223 -0.296 0.000 2.371 69 L HA 0.265 4.604 4.340 -0.003 0.000 0.262 69 L C 1.161 177.913 176.870 -0.196 0.000 1.054 69 L CA -0.322 54.445 54.840 -0.122 0.000 0.924 69 L CB 1.103 43.230 42.059 0.113 0.000 1.295 69 L HN 0.779 nan 8.230 nan 0.000 0.441 70 K N 1.351 121.617 120.400 -0.223 0.000 2.515 70 K HA -0.166 4.153 4.320 -0.003 0.000 0.196 70 K C 1.479 177.915 176.600 -0.274 0.000 1.038 70 K CA 0.921 57.078 56.287 -0.217 0.000 0.967 70 K CB 0.104 32.506 32.500 -0.163 0.000 0.780 70 K HN 0.378 nan 8.250 nan 0.000 0.483 71 K N 0.122 120.231 120.400 -0.484 0.000 2.439 71 K HA -0.032 4.286 4.320 -0.003 0.000 0.197 71 K C -0.534 175.684 176.600 -0.637 0.000 1.041 71 K CA 0.520 56.405 56.287 -0.670 0.000 0.970 71 K CB 0.105 31.974 32.500 -1.052 0.000 0.773 71 K HN 0.225 nan 8.250 nan 0.000 0.479 72 Y N -1.056 119.202 120.300 -0.070 0.000 2.665 72 Y HA 0.205 4.753 4.550 -0.003 0.000 0.336 72 Y C -0.697 175.179 175.900 -0.041 0.000 1.085 72 Y CA -1.748 56.330 58.100 -0.038 0.000 1.096 72 Y CB 0.774 39.233 38.460 -0.002 0.000 1.301 72 Y HN -0.176 nan 8.280 nan 0.000 0.493 73 D N 1.583 122.094 120.400 0.184 0.000 2.352 73 D HA 0.058 4.697 4.640 -0.003 0.000 0.245 73 D C -0.083 176.286 176.300 0.115 0.000 1.224 73 D CA 0.344 54.408 54.000 0.106 0.000 0.879 73 D CB -0.192 40.665 40.800 0.094 0.000 1.057 73 D HN 0.628 nan 8.370 nan 0.000 0.491 74 N N 2.652 121.396 118.700 0.074 0.000 2.738 74 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 74 N C -1.511 174.097 175.510 0.163 0.000 1.047 74 N CA 0.504 53.642 53.050 0.146 0.000 0.707 74 N CB -1.501 37.131 38.487 0.242 0.000 0.937 74 N HN 0.317 nan 8.380 nan 0.000 0.545 75 C N -0.011 119.271 119.300 -0.030 0.000 2.397 75 C HA 0.815 5.274 4.460 -0.003 0.000 0.343 75 C C 0.081 174.914 174.990 -0.262 0.000 1.188 75 C CA -0.626 58.464 59.018 0.120 0.000 1.992 75 C CB 0.399 28.356 27.740 0.362 0.000 2.358 75 C HN 0.509 nan 8.230 nan 0.000 0.518 76 W N 1.310 122.795 121.300 0.307 0.000 3.031 76 W HA 0.708 5.367 4.660 -0.003 0.000 0.337 76 W C -0.888 175.837 176.519 0.342 0.000 1.187 76 W CA -0.724 56.782 57.345 0.268 0.000 1.166 76 W CB 1.061 30.637 29.460 0.194 0.000 1.437 76 W HN 0.400 nan 8.180 nan 0.000 0.551 77 L N 2.392 123.930 121.223 0.525 0.000 2.409 77 L HA 0.906 5.244 4.340 -0.003 0.000 0.272 77 L C -0.811 176.284 176.870 0.375 0.000 0.980 77 L CA -0.724 54.372 54.840 0.427 0.000 0.826 77 L CB 1.300 43.544 42.059 0.309 0.000 1.268 77 L HN 0.523 nan 8.230 nan 0.000 0.407 78 A N 4.938 127.974 122.820 0.360 0.000 2.305 78 A HA 0.790 5.108 4.320 -0.003 0.000 0.322 78 A C -1.335 176.347 177.584 0.163 0.000 1.187 78 A CA -0.472 51.734 52.037 0.282 0.000 0.825 78 A CB 0.746 19.934 19.000 0.314 0.000 1.164 78 A HN 0.577 nan 8.150 nan 0.000 0.498 79 L N 2.057 123.356 121.223 0.126 0.000 2.329 79 L HA 0.638 4.976 4.340 -0.003 0.000 0.279 79 L C 0.965 177.758 176.870 -0.129 0.000 1.014 79 L CA 0.077 54.953 54.840 0.059 0.000 0.814 79 L CB 1.656 43.782 42.059 0.110 0.000 1.257 79 L HN 0.928 nan 8.230 nan 0.000 0.424 80 T N -2.048 112.302 114.554 -0.339 0.000 2.937 80 T HA 0.387 4.736 4.350 -0.003 0.000 0.283 80 T C -0.122 174.370 174.700 -0.347 0.000 1.012 80 T CA -0.867 60.690 62.100 -0.906 0.000 0.997 80 T CB 1.351 69.353 68.868 -1.443 0.000 1.136 80 T HN 0.474 nan 8.240 nan 0.000 0.551 81 D N 1.812 122.017 120.400 -0.326 0.000 2.458 81 D HA 0.110 4.749 4.640 -0.003 0.000 0.243 81 D C -1.152 175.131 176.300 -0.027 0.000 1.146 81 D CA -1.819 52.174 54.000 -0.012 0.000 0.877 81 D CB 1.387 42.310 40.800 0.205 0.000 1.176 81 D HN 0.301 nan 8.370 nan 0.000 0.461 82 P HA -0.060 nan 4.420 nan 0.000 0.234 82 P C 0.794 178.147 177.300 0.088 0.000 1.167 82 P CA 0.564 63.756 63.100 0.153 0.000 0.763 82 P CB 0.303 32.082 31.700 0.133 0.000 0.835 83 R N -0.431 120.104 120.500 0.057 0.000 2.299 83 R HA 0.050 4.389 4.340 -0.003 0.000 0.197 83 R C 0.244 176.563 176.300 0.031 0.000 0.971 83 R CA 0.367 56.499 56.100 0.053 0.000 1.030 83 R CB -0.021 30.322 30.300 0.072 0.000 0.932 83 R HN 0.046 nan 8.270 nan 0.000 0.477 84 D N 0.196 120.592 120.400 -0.007 0.000 2.552 84 D HA 0.057 4.696 4.640 -0.003 0.000 0.285 84 D C 0.094 176.245 176.300 -0.247 0.000 1.206 84 D CA -0.230 53.774 54.000 0.008 0.000 0.826 84 D CB 1.104 42.075 40.800 0.284 0.000 1.179 84 D HN -0.041 nan 8.370 nan 0.000 0.508 85 V N -0.176 119.425 119.914 -0.522 0.000 3.252 85 V HA 0.892 5.010 4.120 -0.003 0.000 0.320 85 V C 0.320 175.493 176.094 -1.535 0.000 1.459 85 V CA 0.136 61.788 62.300 -1.080 0.000 1.095 85 V CB -0.144 31.052 31.823 -1.045 0.000 0.997 85 V HN 0.409 nan 8.190 nan 0.000 0.469 86 A N 0.451 122.609 122.820 -1.103 0.000 2.590 86 A HA 0.659 4.978 4.320 -0.003 0.000 0.294 86 A C -0.326 177.208 177.584 -0.084 0.000 1.046 86 A CA -0.742 50.962 52.037 -0.554 0.000 0.684 86 A CB 0.971 19.821 19.000 -0.250 0.000 1.279 86 A HN 0.468 nan 8.150 nan 0.000 0.415 87 R N 0.797 121.379 120.500 0.137 0.000 2.537 87 R HA 0.253 4.591 4.340 -0.003 0.000 0.281 87 R C -0.716 175.644 176.300 0.101 0.000 0.988 87 R CA 0.467 56.679 56.100 0.186 0.000 1.077 87 R CB 0.036 30.472 30.300 0.226 0.000 0.932 87 R HN 0.736 nan 8.270 nan 0.000 0.409 88 I N 4.197 124.833 120.570 0.111 0.000 2.382 88 I HA 0.094 4.263 4.170 -0.003 0.000 0.285 88 I C 0.868 177.031 176.117 0.077 0.000 1.007 88 I CA -0.237 61.109 61.300 0.076 0.000 1.142 88 I CB 1.360 39.408 38.000 0.080 0.000 1.289 88 I HN 0.900 nan 8.210 nan 0.000 0.453 89 E N 3.289 123.512 120.200 0.039 0.000 2.208 89 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 89 E C 1.434 178.060 176.600 0.044 0.000 0.988 89 E CA 1.349 57.761 56.400 0.020 0.000 0.828 89 E CB 0.310 29.984 29.700 -0.044 0.000 0.763 89 E HN 0.830 nan 8.360 nan 0.000 0.478 90 S N -0.121 115.607 115.700 0.047 0.000 2.555 90 S HA 0.009 4.478 4.470 -0.003 0.000 0.230 90 S C 1.356 176.000 174.600 0.075 0.000 0.978 90 S CA 0.425 58.657 58.200 0.054 0.000 0.934 90 S CB 0.115 63.343 63.200 0.046 0.000 0.766 90 S HN 0.022 nan 8.310 nan 0.000 0.533 91 K N 1.132 121.588 120.400 0.094 0.000 2.438 91 K HA 0.315 4.633 4.320 -0.003 0.000 0.205 91 K C -0.586 176.104 176.600 0.151 0.000 1.033 91 K CA 0.090 56.448 56.287 0.118 0.000 1.089 91 K CB 1.030 33.607 32.500 0.127 0.000 0.857 91 K HN 0.189 nan 8.250 nan 0.000 0.522 92 T N 0.868 115.509 114.554 0.146 0.000 2.779 92 T HA 0.542 4.890 4.350 -0.003 0.000 0.280 92 T C -0.794 174.017 174.700 0.184 0.000 0.987 92 T CA -0.725 61.494 62.100 0.199 0.000 0.966 92 T CB 1.392 70.371 68.868 0.186 0.000 0.933 92 T HN 0.008 nan 8.240 nan 0.000 0.442 93 V N 1.424 121.481 119.914 0.238 0.000 3.078 93 V HA 0.790 4.908 4.120 -0.003 0.000 0.311 93 V C -1.135 175.099 176.094 0.233 0.000 1.138 93 V CA -1.162 61.247 62.300 0.182 0.000 1.007 93 V CB 1.897 33.795 31.823 0.124 0.000 1.045 93 V HN 0.840 nan 8.190 nan 0.000 0.432 94 I N 1.938 122.600 120.570 0.153 0.000 2.474 94 I HA 0.615 4.783 4.170 -0.003 0.000 0.294 94 I C -0.862 175.306 176.117 0.085 0.000 1.005 94 I CA -1.057 60.329 61.300 0.144 0.000 1.113 94 I CB 2.300 40.373 38.000 0.121 0.000 1.289 94 I HN 0.499 nan 8.210 nan 0.000 0.436 95 V N 4.723 124.638 119.914 0.001 0.000 2.357 95 V HA 0.554 4.672 4.120 -0.003 0.000 0.284 95 V C -0.024 176.108 176.094 0.063 0.000 1.018 95 V CA -0.289 61.963 62.300 -0.080 0.000 0.841 95 V CB 1.513 33.180 31.823 -0.259 0.000 0.991 95 V HN 0.907 nan 8.190 nan 0.000 0.437 96 T N 0.615 115.330 114.554 0.269 0.000 2.864 96 T HA 0.371 4.720 4.350 -0.003 0.000 0.299 96 T C 0.499 175.445 174.700 0.410 0.000 1.166 96 T CA -0.549 61.733 62.100 0.304 0.000 1.007 96 T CB 2.126 71.168 68.868 0.290 0.000 1.219 96 T HN 0.418 nan 8.240 nan 0.000 0.506 97 Q N 0.026 119.962 119.800 0.227 0.000 2.084 97 Q HA -0.049 4.289 4.340 -0.003 0.000 0.202 97 Q C -0.051 176.089 176.000 0.233 0.000 0.978 97 Q CA 1.337 57.258 55.803 0.197 0.000 0.844 97 Q CB 0.210 29.005 28.738 0.095 0.000 0.898 97 Q HN 0.607 nan 8.270 nan 0.000 0.426 98 E N -0.033 120.239 120.200 0.120 0.000 2.183 98 E HA 0.026 4.374 4.350 -0.003 0.000 0.271 98 E C -0.377 175.985 176.600 -0.397 0.000 0.919 98 E CA -0.252 56.100 56.400 -0.080 0.000 0.781 98 E CB 1.625 31.269 29.700 -0.093 0.000 1.140 98 E HN 0.320 nan 8.360 nan 0.000 0.402 99 Q N 2.948 122.170 119.800 -0.963 0.000 2.124 99 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 99 Q C 1.663 177.248 176.000 -0.692 0.000 0.977 99 Q CA 1.201 56.014 55.803 -1.651 0.000 0.850 99 Q CB 0.226 27.886 28.738 -1.798 0.000 0.901 99 Q HN 0.310 nan 8.270 nan 0.000 0.429 100 R N 0.361 120.605 120.500 -0.426 0.000 2.152 100 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 100 R C 0.953 177.170 176.300 -0.138 0.000 1.117 100 R CA 1.435 57.396 56.100 -0.232 0.000 0.981 100 R CB -0.062 30.135 30.300 -0.171 0.000 0.870 100 R HN 0.412 nan 8.270 nan 0.000 0.451 101 D N -0.913 119.416 120.400 -0.119 0.000 2.264 101 D HA -0.078 4.561 4.640 -0.003 0.000 0.208 101 D C 1.269 177.598 176.300 0.048 0.000 0.966 101 D CA 1.224 55.213 54.000 -0.017 0.000 0.864 101 D CB 0.189 40.989 40.800 0.001 0.000 0.933 101 D HN 0.214 nan 8.370 nan 0.000 0.499 102 T N -0.377 114.179 114.554 0.004 0.000 3.004 102 T HA 0.110 4.458 4.350 -0.003 0.000 0.243 102 T C 0.832 175.557 174.700 0.042 0.000 1.020 102 T CA 0.309 62.462 62.100 0.088 0.000 1.145 102 T CB 0.737 69.721 68.868 0.193 0.000 0.876 102 T HN 0.002 nan 8.240 nan 0.000 0.449 103 V N -0.570 119.326 119.914 -0.030 0.000 3.007 103 V HA 0.657 4.776 4.120 -0.003 0.000 0.311 103 V C -3.257 172.784 176.094 -0.088 0.000 1.120 103 V CA -3.271 59.004 62.300 -0.041 0.000 0.980 103 V CB 1.816 33.639 31.823 -0.000 0.000 1.033 103 V HN -0.114 nan 8.190 nan 0.000 0.429 104 P HA 0.297 nan 4.420 nan 0.000 0.272 104 P C -0.597 176.647 177.300 -0.093 0.000 1.223 104 P CA -0.153 62.890 63.100 -0.095 0.000 0.784 104 P CB 0.339 31.983 31.700 -0.093 0.000 0.923 105 I N 3.962 124.474 120.570 -0.097 0.000 2.337 105 I HA 0.200 4.368 4.170 -0.003 0.000 0.291 105 I C -1.815 174.258 176.117 -0.073 0.000 1.046 105 I CA -2.544 58.704 61.300 -0.085 0.000 1.324 105 I CB 0.331 38.278 38.000 -0.089 0.000 1.409 105 I HN 0.198 nan 8.210 nan 0.000 0.494 106 P HA 0.245 nan 4.420 nan 0.000 0.276 106 P C 0.356 177.623 177.300 -0.056 0.000 1.252 106 P CA -0.528 62.529 63.100 -0.071 0.000 0.802 106 P CB 1.461 33.120 31.700 -0.068 0.000 1.035 107 K N -0.550 119.815 120.400 -0.059 0.000 2.057 107 K HA 0.011 4.329 4.320 -0.003 0.000 0.206 107 K C 1.062 177.643 176.600 -0.032 0.000 1.050 107 K CA 1.557 57.818 56.287 -0.044 0.000 0.935 107 K CB -0.265 32.209 32.500 -0.043 0.000 0.715 107 K HN 0.699 nan 8.250 nan 0.000 0.439 108 T N -3.282 111.253 114.554 -0.032 0.000 2.864 108 T HA 0.565 4.913 4.350 -0.003 0.000 0.299 108 T C 0.333 175.023 174.700 -0.016 0.000 1.166 108 T CA -0.333 61.755 62.100 -0.019 0.000 1.007 108 T CB 2.143 71.002 68.868 -0.015 0.000 1.219 108 T HN 0.374 nan 8.240 nan 0.000 0.506 109 G N 0.366 109.164 108.800 -0.004 0.000 2.692 109 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.248 109 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.248 109 G C -0.744 174.159 174.900 0.006 0.000 1.340 109 G CA -0.134 44.968 45.100 0.004 0.000 0.896 109 G HN 1.013 nan 8.290 nan 0.000 0.570 110 L N 0.005 121.237 121.223 0.014 0.000 2.344 110 L HA 0.590 4.929 4.340 -0.003 0.000 0.272 110 L C 1.270 178.148 176.870 0.013 0.000 1.035 110 L CA -0.389 54.464 54.840 0.022 0.000 0.807 110 L CB 1.762 43.842 42.059 0.035 0.000 1.237 110 L HN 0.801 nan 8.230 nan 0.000 0.442 111 S N 0.580 116.288 115.700 0.014 0.000 2.576 111 S HA 0.074 4.543 4.470 -0.003 0.000 0.276 111 S C 0.350 174.959 174.600 0.015 0.000 1.339 111 S CA -0.074 58.123 58.200 -0.005 0.000 1.039 111 S CB 0.751 63.952 63.200 0.001 0.000 0.902 111 S HN 0.673 nan 8.310 nan 0.000 0.516 112 Q N 2.886 122.692 119.800 0.009 0.000 2.179 112 Q HA 0.345 4.684 4.340 -0.003 0.000 0.213 112 Q C 0.489 176.511 176.000 0.036 0.000 0.833 112 Q CA -0.010 55.817 55.803 0.040 0.000 0.990 112 Q CB 0.276 29.072 28.738 0.097 0.000 1.132 112 Q HN 0.671 nan 8.270 nan 0.000 0.493 113 L N -0.564 120.668 121.223 0.014 0.000 2.667 113 L HA 0.396 4.735 4.340 -0.003 0.000 0.232 113 L C 0.702 177.623 176.870 0.085 0.000 1.138 113 L CA -0.218 54.642 54.840 0.034 0.000 0.921 113 L CB 0.755 42.779 42.059 -0.059 0.000 1.180 113 L HN 0.164 nan 8.230 nan 0.000 0.487 114 G N 0.298 109.132 108.800 0.056 0.000 2.321 114 G HA2 0.283 4.241 3.960 -0.003 0.000 0.298 114 G HA3 0.283 4.241 3.960 -0.003 0.000 0.298 114 G C -1.497 173.456 174.900 0.089 0.000 1.385 114 G CA -0.975 44.167 45.100 0.070 0.000 0.856 114 G HN -0.002 nan 8.290 nan 0.000 0.584 115 R N -0.325 120.246 120.500 0.118 0.000 2.521 115 R HA 0.298 4.636 4.340 -0.003 0.000 0.295 115 R C -1.298 175.130 176.300 0.213 0.000 1.183 115 R CA -0.602 55.587 56.100 0.147 0.000 0.957 115 R CB 2.192 32.555 30.300 0.106 0.000 1.171 115 R HN 0.582 nan 8.270 nan 0.000 0.494 116 W N 5.610 126.936 121.300 0.044 0.000 2.316 116 W HA 0.439 5.097 4.660 -0.003 0.000 0.321 116 W C -0.651 175.907 176.519 0.064 0.000 1.203 116 W CA -0.662 56.712 57.345 0.049 0.000 1.214 116 W CB 1.028 30.509 29.460 0.036 0.000 1.169 116 W HN 0.419 nan 8.180 nan 0.000 0.561 117 M N 6.037 125.251 119.600 -0.643 0.000 2.395 117 M HA 0.364 4.842 4.480 -0.003 0.000 0.307 117 M C -0.138 175.403 176.300 -1.265 0.000 1.091 117 M CA -0.578 54.251 55.300 -0.785 0.000 0.919 117 M CB 1.590 34.045 32.600 -0.241 0.000 1.662 117 M HN 0.569 nan 8.290 nan 0.000 0.440 118 S N 2.643 117.641 115.700 -1.171 0.000 2.593 118 S HA 0.181 4.649 4.470 -0.003 0.000 0.269 118 S C 0.508 174.960 174.600 -0.245 0.000 1.334 118 S CA -0.320 57.446 58.200 -0.723 0.000 1.015 118 S CB 0.811 63.798 63.200 -0.356 0.000 0.912 118 S HN 0.867 nan 8.310 nan 0.000 0.541 119 E N 0.735 120.899 120.200 -0.060 0.000 2.110 119 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 119 E C 1.901 178.530 176.600 0.048 0.000 0.988 119 E CA 1.316 57.735 56.400 0.033 0.000 0.804 119 E CB -0.144 29.586 29.700 0.050 0.000 0.745 119 E HN 0.920 nan 8.360 nan 0.000 0.458 120 E N 1.032 121.240 120.200 0.014 0.000 2.077 120 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 120 E C 1.372 177.967 176.600 -0.008 0.000 0.989 120 E CA 1.375 57.781 56.400 0.010 0.000 0.800 120 E CB 0.147 29.853 29.700 0.010 0.000 0.746 120 E HN 0.116 nan 8.360 nan 0.000 0.452 121 D N -0.181 120.197 120.400 -0.036 0.000 2.144 121 D HA -0.137 4.502 4.640 -0.003 0.000 0.200 121 D C 1.570 177.865 176.300 -0.007 0.000 0.978 121 D CA 0.666 54.641 54.000 -0.041 0.000 0.833 121 D CB -0.325 40.423 40.800 -0.086 0.000 0.961 121 D HN 0.235 nan 8.370 nan 0.000 0.470 122 F N 1.859 121.757 119.950 -0.085 0.000 2.206 122 F HA -0.062 4.464 4.527 -0.003 0.000 0.298 122 F C 2.085 177.901 175.800 0.028 0.000 1.090 122 F CA 1.063 59.043 58.000 -0.032 0.000 1.323 122 F CB 0.099 39.065 39.000 -0.057 0.000 1.028 122 F HN -0.182 nan 8.300 nan 0.000 0.492 123 E N 0.578 120.729 120.200 -0.082 0.000 2.110 123 E HA -0.230 4.119 4.350 -0.003 0.000 0.193 123 E C 2.076 178.605 176.600 -0.118 0.000 0.988 123 E CA 1.430 57.755 56.400 -0.124 0.000 0.804 123 E CB -0.063 29.628 29.700 -0.014 0.000 0.745 123 E HN 0.496 nan 8.360 nan 0.000 0.458 124 K N 0.195 120.535 120.400 -0.099 0.000 2.062 124 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 124 K C 2.132 178.653 176.600 -0.130 0.000 1.051 124 K CA 0.972 57.209 56.287 -0.085 0.000 0.941 124 K CB -0.095 32.369 32.500 -0.061 0.000 0.719 124 K HN 0.012 nan 8.250 nan 0.000 0.440 125 A N 1.112 123.826 122.820 -0.177 0.000 1.902 125 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 125 A C 2.026 179.456 177.584 -0.256 0.000 1.181 125 A CA 1.257 53.177 52.037 -0.195 0.000 0.623 125 A CB -0.732 18.184 19.000 -0.140 0.000 0.818 125 A HN 0.329 nan 8.150 nan 0.000 0.443 126 F N 1.605 121.208 119.950 -0.579 0.000 2.046 126 F HA -0.221 4.305 4.527 -0.003 0.000 0.297 126 F C 1.992 177.686 175.800 -0.178 0.000 1.123 126 F CA 2.210 59.951 58.000 -0.432 0.000 1.199 126 F CB -0.328 38.269 39.000 -0.671 0.000 0.972 126 F HN 0.218 nan 8.300 nan 0.000 0.474 127 N N 0.571 119.242 118.700 -0.049 0.000 2.348 127 N HA -0.134 4.604 4.740 -0.003 0.000 0.185 127 N C 1.677 177.078 175.510 -0.182 0.000 1.019 127 N CA 1.143 54.138 53.050 -0.092 0.000 0.880 127 N CB -0.598 37.883 38.487 -0.011 0.000 0.965 127 N HN 0.439 nan 8.380 nan 0.000 0.437 128 A N 0.133 122.820 122.820 -0.221 0.000 2.169 128 A HA 0.093 4.412 4.320 -0.003 0.000 0.212 128 A C 2.106 179.470 177.584 -0.367 0.000 1.153 128 A CA 0.521 52.419 52.037 -0.233 0.000 0.756 128 A CB 0.154 19.036 19.000 -0.195 0.000 0.813 128 A HN 0.179 nan 8.150 nan 0.000 0.471 129 R N -2.612 117.547 120.500 -0.568 0.000 2.197 129 R HA 0.284 4.622 4.340 -0.003 0.000 0.188 129 R C 1.425 177.193 176.300 -0.886 0.000 1.015 129 R CA 0.563 56.024 56.100 -1.065 0.000 1.132 129 R CB -0.206 28.925 30.300 -1.948 0.000 1.134 129 R HN 0.418 nan 8.270 nan 0.000 0.560 130 F N 1.770 121.313 119.950 -0.678 0.000 2.234 130 F HA 0.105 4.630 4.527 -0.003 0.000 0.296 130 F C -1.318 174.342 175.800 -0.233 0.000 1.089 130 F CA -0.301 57.454 58.000 -0.409 0.000 1.343 130 F CB -0.997 37.585 39.000 -0.696 0.000 1.040 130 F HN -0.198 nan 8.300 nan 0.000 0.498 131 P HA 0.081 nan 4.420 nan 0.000 0.261 131 P C 0.684 177.972 177.300 -0.020 0.000 1.183 131 P CA 1.415 64.495 63.100 -0.033 0.000 0.761 131 P CB 0.233 31.903 31.700 -0.050 0.000 0.785 132 G N 2.847 111.647 108.800 0.001 0.000 2.168 132 G HA2 -0.373 3.586 3.960 -0.003 0.000 0.257 132 G HA3 -0.373 3.586 3.960 -0.003 0.000 0.257 132 G C 1.010 175.909 174.900 -0.001 0.000 0.997 132 G CA 0.335 45.431 45.100 -0.005 0.000 0.708 132 G HN 0.702 nan 8.290 nan 0.000 0.520 133 C N -1.763 117.550 119.300 0.022 0.000 2.514 133 C HA 0.549 5.008 4.460 -0.003 0.000 0.271 133 C C 2.249 177.226 174.990 -0.021 0.000 1.399 133 C CA 0.969 59.994 59.018 0.012 0.000 1.765 133 C CB -0.503 27.276 27.740 0.065 0.000 1.893 133 C HN 0.462 nan 8.230 nan 0.000 0.531 134 M N 0.873 120.472 119.600 -0.002 0.000 2.551 134 M HA 0.186 4.664 4.480 -0.003 0.000 0.252 134 M C 0.369 176.653 176.300 -0.027 0.000 1.219 134 M CA -0.051 55.238 55.300 -0.018 0.000 0.978 134 M CB -0.180 32.421 32.600 0.001 0.000 1.533 134 M HN 0.125 nan 8.290 nan 0.000 0.474 135 K N 1.145 121.528 120.400 -0.028 0.000 2.416 135 K HA 0.258 4.576 4.320 -0.003 0.000 0.283 135 K C 0.978 177.560 176.600 -0.031 0.000 1.037 135 K CA 1.288 57.555 56.287 -0.033 0.000 0.995 135 K CB 0.149 32.632 32.500 -0.029 0.000 0.938 135 K HN 0.403 nan 8.250 nan 0.000 0.475 136 G N 3.545 112.325 108.800 -0.032 0.000 2.194 136 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.236 136 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.236 136 G C -0.148 174.753 174.900 0.001 0.000 0.987 136 G CA 0.203 45.294 45.100 -0.015 0.000 0.635 136 G HN 0.616 nan 8.290 nan 0.000 0.520 137 R N -0.423 120.072 120.500 -0.008 0.000 2.939 137 R HA 0.691 5.030 4.340 -0.003 0.000 0.254 137 R C -0.814 175.483 176.300 -0.005 0.000 1.123 137 R CA -0.615 55.491 56.100 0.010 0.000 1.020 137 R CB 0.865 31.168 30.300 0.005 0.000 1.206 137 R HN 0.076 nan 8.270 nan 0.000 0.491 138 T N 1.996 116.536 114.554 -0.023 0.000 2.806 138 T HA 0.247 4.595 4.350 -0.003 0.000 0.290 138 T C -0.101 174.447 174.700 -0.254 0.000 0.966 138 T CA -0.310 61.688 62.100 -0.169 0.000 1.060 138 T CB 0.664 69.317 68.868 -0.358 0.000 0.927 138 T HN 0.331 nan 8.240 nan 0.000 0.485 139 M N 4.845 124.317 119.600 -0.215 0.000 2.080 139 M HA 0.395 4.873 4.480 -0.003 0.000 0.350 139 M C -1.611 174.579 176.300 -0.183 0.000 1.173 139 M CA -0.579 54.651 55.300 -0.116 0.000 1.052 139 M CB 0.240 32.815 32.600 -0.042 0.000 1.577 139 M HN 0.568 nan 8.290 nan 0.000 0.455 140 Y N 3.414 123.752 120.300 0.063 0.000 2.352 140 Y HA 0.493 5.041 4.550 -0.003 0.000 0.326 140 Y C -0.125 175.831 175.900 0.094 0.000 1.166 140 Y CA -0.631 57.515 58.100 0.077 0.000 1.182 140 Y CB 1.480 39.938 38.460 -0.003 0.000 1.216 140 Y HN 0.375 nan 8.280 nan 0.000 0.474 141 V N 5.222 125.292 119.914 0.259 0.000 2.350 141 V HA 0.326 4.444 4.120 -0.003 0.000 0.285 141 V C -0.310 175.912 176.094 0.213 0.000 1.014 141 V CA -0.765 61.653 62.300 0.197 0.000 0.831 141 V CB 0.688 32.589 31.823 0.130 0.000 1.000 141 V HN 0.568 nan 8.190 nan 0.000 0.433 142 I N 7.297 128.007 120.570 0.233 0.000 2.306 142 I HA 0.346 4.515 4.170 -0.003 0.000 0.288 142 I C -2.519 173.778 176.117 0.301 0.000 1.036 142 I CA -1.939 59.504 61.300 0.238 0.000 1.221 142 I CB 1.815 39.942 38.000 0.212 0.000 1.385 142 I HN 0.384 nan 8.210 nan 0.000 0.472 143 P HA 0.245 nan 4.420 nan 0.000 0.282 143 P C -1.018 176.386 177.300 0.173 0.000 1.274 143 P CA -0.050 63.104 63.100 0.090 0.000 0.770 143 P CB 0.244 31.955 31.700 0.019 0.000 0.867 144 F N -0.012 119.966 119.950 0.046 0.000 2.588 144 F HA 0.769 5.294 4.527 -0.003 0.000 0.310 144 F C -0.549 175.277 175.800 0.044 0.000 1.082 144 F CA -1.303 56.715 58.000 0.031 0.000 0.929 144 F CB 1.457 40.469 39.000 0.019 0.000 1.254 144 F HN 0.132 nan 8.300 nan 0.000 0.455 145 S N 3.386 119.144 115.700 0.098 0.000 2.475 145 S HA 0.677 5.145 4.470 -0.003 0.000 0.298 145 S C -0.701 173.926 174.600 0.045 0.000 1.119 145 S CA -0.792 57.418 58.200 0.017 0.000 1.085 145 S CB 0.772 63.971 63.200 -0.002 0.000 1.028 145 S HN 0.616 nan 8.310 nan 0.000 0.489 146 M N 4.086 123.671 119.600 -0.024 0.000 2.061 146 M HA 0.516 4.995 4.480 -0.003 0.000 0.346 146 M C 0.597 176.755 176.300 -0.236 0.000 1.112 146 M CA 0.031 55.207 55.300 -0.206 0.000 1.021 146 M CB -0.182 32.174 32.600 -0.406 0.000 1.530 146 M HN 1.057 nan 8.290 nan 0.000 0.437 147 G N 5.499 114.128 108.800 -0.285 0.000 2.587 147 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.686 147 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.686 147 G C -3.356 171.445 174.900 -0.165 0.000 1.236 147 G CA -1.411 43.553 45.100 -0.225 0.000 0.820 147 G HN 0.384 nan 8.290 nan 0.000 0.645 148 P HA 0.284 nan 4.420 nan 0.000 0.262 148 P C 0.628 177.852 177.300 -0.125 0.000 1.182 148 P CA -0.345 62.631 63.100 -0.205 0.000 0.761 148 P CB 0.566 32.125 31.700 -0.236 0.000 0.795 149 L N 3.764 124.921 121.223 -0.111 0.000 2.559 149 L HA 0.161 4.499 4.340 -0.003 0.000 0.282 149 L C 1.485 178.318 176.870 -0.061 0.000 1.232 149 L CA 1.927 56.726 54.840 -0.069 0.000 0.885 149 L CB -1.025 40.998 42.059 -0.059 0.000 1.131 149 L HN 0.781 nan 8.230 nan 0.000 0.498 150 G N 2.519 111.294 108.800 -0.041 0.000 2.189 150 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.267 150 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.267 150 G C 0.544 175.421 174.900 -0.038 0.000 0.975 150 G CA 0.578 45.657 45.100 -0.035 0.000 0.644 150 G HN 1.101 nan 8.290 nan 0.000 0.537 151 S N 0.734 116.405 115.700 -0.048 0.000 2.572 151 S HA 0.474 4.943 4.470 -0.003 0.000 0.279 151 S C 0.051 174.632 174.600 -0.032 0.000 1.341 151 S CA -0.206 57.965 58.200 -0.047 0.000 1.043 151 S CB 1.119 64.284 63.200 -0.060 0.000 0.887 151 S HN 0.041 nan 8.310 nan 0.000 0.516 152 P HA -0.063 nan 4.420 nan 0.000 0.217 152 P C 0.726 177.998 177.300 -0.047 0.000 1.148 152 P CA 1.259 64.338 63.100 -0.036 0.000 0.828 152 P CB 0.008 31.683 31.700 -0.041 0.000 0.783 153 L N -2.356 118.833 121.223 -0.056 0.000 2.611 153 L HA 0.145 4.483 4.340 -0.003 0.000 0.229 153 L C 0.733 177.606 176.870 0.005 0.000 1.137 153 L CA 0.060 54.849 54.840 -0.085 0.000 0.901 153 L CB -0.207 41.788 42.059 -0.107 0.000 1.098 153 L HN -0.132 nan 8.230 nan 0.000 0.456 154 S N -0.055 115.674 115.700 0.047 0.000 2.646 154 S HA 0.506 4.975 4.470 -0.003 0.000 0.276 154 S C -0.000 174.714 174.600 0.190 0.000 1.222 154 S CA -0.607 57.682 58.200 0.149 0.000 1.014 154 S CB 1.564 64.794 63.200 0.049 0.000 0.991 154 S HN 0.027 nan 8.310 nan 0.000 0.533 155 K N 1.397 121.998 120.400 0.335 0.000 2.318 155 K HA 0.576 4.895 4.320 -0.003 0.000 0.249 155 K C -0.894 175.899 176.600 0.321 0.000 0.942 155 K CA -0.386 56.120 56.287 0.365 0.000 0.808 155 K CB 1.814 34.696 32.500 0.637 0.000 1.189 155 K HN 0.507 nan 8.250 nan 0.000 0.428 156 I N 0.490 121.193 120.570 0.221 0.000 2.562 156 I HA 0.546 4.714 4.170 -0.003 0.000 0.301 156 I C 0.431 176.545 176.117 -0.005 0.000 1.003 156 I CA -0.634 60.688 61.300 0.036 0.000 1.127 156 I CB 2.283 40.274 38.000 -0.015 0.000 1.304 156 I HN 0.653 nan 8.210 nan 0.000 0.446 157 G N 5.585 114.076 108.800 -0.514 0.000 2.642 157 G HA2 0.704 4.662 3.960 -0.003 0.000 0.293 157 G HA3 0.704 4.662 3.960 -0.003 0.000 0.293 157 G C -1.325 173.234 174.900 -0.570 0.000 1.341 157 G CA -0.379 44.407 45.100 -0.523 0.000 0.916 157 G HN 0.296 nan 8.290 nan 0.000 0.474 158 I N 0.966 121.522 120.570 -0.023 0.000 2.410 158 I HA 0.327 4.495 4.170 -0.003 0.000 0.286 158 I C -0.449 175.994 176.117 0.543 0.000 1.009 158 I CA -0.573 60.824 61.300 0.160 0.000 1.111 158 I CB 1.574 39.578 38.000 0.007 0.000 1.262 158 I HN 0.656 nan 8.210 nan 0.000 0.443 159 E N 7.476 128.056 120.200 0.634 0.000 2.133 159 E HA 0.514 4.862 4.350 -0.003 0.000 0.274 159 E C -1.329 175.493 176.600 0.371 0.000 0.930 159 E CA -0.597 56.117 56.400 0.522 0.000 0.770 159 E CB 1.261 31.180 29.700 0.364 0.000 1.104 159 E HN 0.497 nan 8.360 nan 0.000 0.403 160 L N 3.870 125.299 121.223 0.343 0.000 2.292 160 L HA 0.470 4.809 4.340 -0.003 0.000 0.284 160 L C 0.313 177.335 176.870 0.253 0.000 1.065 160 L CA -0.436 54.529 54.840 0.208 0.000 0.806 160 L CB 1.563 43.641 42.059 0.031 0.000 1.175 160 L HN 0.525 nan 8.230 nan 0.000 0.431 161 T N -0.418 114.289 114.554 0.256 0.000 2.894 161 T HA 0.302 4.650 4.350 -0.003 0.000 0.309 161 T C -0.765 174.114 174.700 0.298 0.000 1.208 161 T CA -0.657 61.630 62.100 0.312 0.000 1.016 161 T CB 1.558 70.606 68.868 0.299 0.000 1.192 161 T HN 0.726 nan 8.240 nan 0.000 0.491 162 D N 1.136 121.672 120.400 0.227 0.000 2.525 162 D HA 0.272 4.910 4.640 -0.003 0.000 0.229 162 D C 0.077 176.485 176.300 0.180 0.000 1.202 162 D CA -0.301 53.816 54.000 0.194 0.000 0.828 162 D CB 0.235 41.067 40.800 0.053 0.000 1.008 162 D HN 0.251 nan 8.370 nan 0.000 0.493 163 S N 0.753 116.552 115.700 0.165 0.000 2.669 163 S HA 0.416 4.884 4.470 -0.003 0.000 0.315 163 S C -2.012 172.479 174.600 -0.181 0.000 1.106 163 S CA -1.461 56.746 58.200 0.012 0.000 1.107 163 S CB 1.652 64.877 63.200 0.041 0.000 0.990 163 S HN -0.237 nan 8.310 nan 0.000 0.471 164 P HA -0.108 nan 4.420 nan 0.000 0.218 164 P C 1.039 178.167 177.300 -0.286 0.000 1.148 164 P CA 0.829 63.605 63.100 -0.539 0.000 0.822 164 P CB -0.130 31.355 31.700 -0.359 0.000 0.784 165 Y N 0.678 120.834 120.300 -0.241 0.000 2.181 165 Y HA -0.203 4.345 4.550 -0.003 0.000 0.288 165 Y C 2.100 177.899 175.900 -0.168 0.000 1.146 165 Y CA 1.331 59.342 58.100 -0.148 0.000 1.164 165 Y CB -1.006 37.404 38.460 -0.085 0.000 0.982 165 Y HN -0.288 nan 8.280 nan 0.000 0.515 166 V N -0.640 119.182 119.914 -0.152 0.000 2.287 166 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 166 V C 2.386 178.291 176.094 -0.314 0.000 1.053 166 V CA 1.833 63.979 62.300 -0.258 0.000 1.027 166 V CB -0.963 30.739 31.823 -0.201 0.000 0.646 166 V HN 0.380 nan 8.190 nan 0.000 0.447 167 V N 0.434 120.159 119.914 -0.315 0.000 2.231 167 V HA -0.335 3.783 4.120 -0.003 0.000 0.248 167 V C 2.720 178.642 176.094 -0.286 0.000 1.054 167 V CA 2.397 64.514 62.300 -0.305 0.000 1.015 167 V CB -1.352 30.206 31.823 -0.441 0.000 0.638 167 V HN 0.579 nan 8.190 nan 0.000 0.444 168 A N -0.528 122.099 122.820 -0.321 0.000 1.933 168 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 168 A C 2.458 179.870 177.584 -0.287 0.000 1.175 168 A CA 2.258 54.126 52.037 -0.282 0.000 0.628 168 A CB -0.690 18.133 19.000 -0.294 0.000 0.814 168 A HN 0.526 nan 8.150 nan 0.000 0.444 169 S N -0.429 115.034 115.700 -0.395 0.000 2.383 169 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 169 S C 1.979 176.406 174.600 -0.288 0.000 1.026 169 S CA 1.514 59.493 58.200 -0.370 0.000 0.981 169 S CB -0.284 62.595 63.200 -0.535 0.000 0.818 169 S HN 0.490 nan 8.310 nan 0.000 0.472 170 M N 0.966 120.389 119.600 -0.296 0.000 2.229 170 M HA 0.017 4.495 4.480 -0.003 0.000 0.264 170 M C 2.186 178.377 176.300 -0.183 0.000 1.063 170 M CA 1.023 56.159 55.300 -0.273 0.000 1.114 170 M CB -0.967 31.455 32.600 -0.297 0.000 1.387 170 M HN 0.277 nan 8.290 nan 0.000 0.420 171 R N 0.582 120.990 120.500 -0.153 0.000 2.120 171 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 171 R C 1.889 178.138 176.300 -0.085 0.000 1.123 171 R CA 1.278 57.321 56.100 -0.094 0.000 0.975 171 R CB -0.089 30.157 30.300 -0.090 0.000 0.866 171 R HN 0.305 nan 8.270 nan 0.000 0.446 172 I N -0.103 120.400 120.570 -0.111 0.000 2.296 172 I HA -0.184 3.984 4.170 -0.003 0.000 0.242 172 I C 1.965 178.015 176.117 -0.111 0.000 1.087 172 I CA 0.702 61.945 61.300 -0.096 0.000 1.393 172 I CB -0.083 37.863 38.000 -0.091 0.000 1.093 172 I HN 0.141 nan 8.210 nan 0.000 0.421 173 M N 0.499 120.013 119.600 -0.144 0.000 2.549 173 M HA 0.019 4.498 4.480 -0.003 0.000 0.260 173 M C 0.900 177.109 176.300 -0.151 0.000 1.076 173 M CA 0.893 56.096 55.300 -0.162 0.000 1.090 173 M CB -1.502 30.967 32.600 -0.219 0.000 1.418 173 M HN 0.385 nan 8.290 nan 0.000 0.486 174 T N -1.972 112.509 114.554 -0.122 0.000 2.838 174 T HA 0.657 5.005 4.350 -0.003 0.000 0.292 174 T C -0.457 174.240 174.700 -0.006 0.000 1.113 174 T CA -1.065 60.998 62.100 -0.061 0.000 1.008 174 T CB 2.067 70.918 68.868 -0.028 0.000 1.259 174 T HN -0.018 nan 8.240 nan 0.000 0.520 175 R N 1.049 121.566 120.500 0.028 0.000 2.234 175 R HA 0.624 4.962 4.340 -0.003 0.000 0.324 175 R C -0.117 176.228 176.300 0.076 0.000 1.054 175 R CA -0.403 55.715 56.100 0.030 0.000 0.912 175 R CB 0.654 30.955 30.300 0.002 0.000 1.030 175 R HN 0.625 nan 8.270 nan 0.000 0.455 176 M N 1.913 121.548 119.600 0.059 0.000 2.518 176 M HA 0.655 5.134 4.480 -0.003 0.000 0.300 176 M C -0.272 176.065 176.300 0.062 0.000 1.175 176 M CA -0.044 55.311 55.300 0.092 0.000 0.890 176 M CB 2.081 34.722 32.600 0.067 0.000 1.710 176 M HN 0.700 nan 8.290 nan 0.000 0.453 177 G N 2.145 110.988 108.800 0.072 0.000 2.306 177 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.262 177 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.262 177 G C 0.001 174.922 174.900 0.035 0.000 1.263 177 G CA -0.020 45.112 45.100 0.055 0.000 1.088 177 G HN 0.627 nan 8.290 nan 0.000 0.489 178 T N 1.980 116.550 114.554 0.026 0.000 2.746 178 T HA -0.016 4.332 4.350 -0.003 0.000 0.267 178 T C -0.202 174.500 174.700 0.004 0.000 1.039 178 T CA 2.573 64.680 62.100 0.012 0.000 1.142 178 T CB -0.908 67.966 68.868 0.010 0.000 0.866 178 T HN 0.327 nan 8.240 nan 0.000 0.444 179 P HA -0.020 nan 4.420 nan 0.000 0.218 179 P C 1.541 178.837 177.300 -0.007 0.000 1.148 179 P CA 0.546 63.645 63.100 -0.002 0.000 0.822 179 P CB -0.162 31.537 31.700 -0.002 0.000 0.784 180 V N -0.641 119.271 119.914 -0.003 0.000 2.358 180 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 180 V C 2.388 178.464 176.094 -0.030 0.000 1.047 180 V CA 1.511 63.802 62.300 -0.014 0.000 1.035 180 V CB -1.138 30.682 31.823 -0.005 0.000 0.658 180 V HN 0.091 nan 8.190 nan 0.000 0.452 181 L N -0.423 120.783 121.223 -0.028 0.000 2.083 181 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 181 L C 2.556 179.409 176.870 -0.027 0.000 1.083 181 L CA 1.640 56.455 54.840 -0.041 0.000 0.752 181 L CB -0.497 41.542 42.059 -0.033 0.000 0.899 181 L HN 0.405 nan 8.230 nan 0.000 0.433 182 E N -0.027 120.163 120.200 -0.017 0.000 2.047 182 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 182 E C 2.310 178.903 176.600 -0.012 0.000 0.987 182 E CA 1.088 57.481 56.400 -0.012 0.000 0.799 182 E CB -0.115 29.580 29.700 -0.009 0.000 0.752 182 E HN 0.465 nan 8.360 nan 0.000 0.449 183 A N 1.023 123.834 122.820 -0.014 0.000 1.940 183 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 183 A C 2.147 179.725 177.584 -0.009 0.000 1.176 183 A CA 1.173 53.202 52.037 -0.013 0.000 0.631 183 A CB -0.508 18.483 19.000 -0.016 0.000 0.814 183 A HN 0.273 nan 8.150 nan 0.000 0.446 184 L N -0.881 120.333 121.223 -0.015 0.000 2.109 184 L HA 0.199 4.538 4.340 -0.003 0.000 0.207 184 L C 1.717 178.591 176.870 0.008 0.000 1.086 184 L CA 1.776 56.613 54.840 -0.006 0.000 0.760 184 L CB -1.048 40.991 42.059 -0.033 0.000 0.910 184 L HN 0.692 nan 8.230 nan 0.000 0.437 185 G N -0.344 108.456 108.800 -0.001 0.000 2.652 185 G HA2 -0.428 3.531 3.960 -0.003 0.000 0.318 185 G HA3 -0.428 3.531 3.960 -0.003 0.000 0.318 185 G C 0.576 175.491 174.900 0.024 0.000 1.295 185 G CA 0.558 45.663 45.100 0.008 0.000 0.999 185 G HN 0.407 nan 8.290 nan 0.000 0.548 186 D N 2.394 122.812 120.400 0.030 0.000 2.336 186 D HA 0.331 4.969 4.640 -0.003 0.000 0.228 186 D C 1.452 177.788 176.300 0.059 0.000 1.120 186 D CA 0.890 54.918 54.000 0.047 0.000 0.839 186 D CB -0.388 40.431 40.800 0.033 0.000 0.932 186 D HN 0.644 nan 8.370 nan 0.000 0.509 187 G N 0.229 109.066 108.800 0.063 0.000 2.653 187 G HA2 0.116 4.074 3.960 -0.003 0.000 0.265 187 G HA3 0.116 4.074 3.960 -0.003 0.000 0.265 187 G C 0.269 175.237 174.900 0.113 0.000 1.237 187 G CA -0.452 44.686 45.100 0.064 0.000 0.946 187 G HN 0.020 nan 8.290 nan 0.000 0.522 188 E N -1.013 119.222 120.200 0.059 0.000 2.318 188 E HA 0.493 4.841 4.350 -0.003 0.000 0.265 188 E C -0.788 175.873 176.600 0.101 0.000 1.069 188 E CA -0.050 56.348 56.400 -0.004 0.000 0.893 188 E CB 1.370 31.010 29.700 -0.099 0.000 1.076 188 E HN 0.407 nan 8.360 nan 0.000 0.414 189 F N -2.338 117.534 119.950 -0.130 0.000 2.685 189 F HA 0.517 5.042 4.527 -0.003 0.000 0.315 189 F C -1.140 174.515 175.800 -0.243 0.000 1.126 189 F CA -1.422 56.480 58.000 -0.164 0.000 0.950 189 F CB 0.466 39.368 39.000 -0.164 0.000 1.360 189 F HN 0.052 nan 8.300 nan 0.000 0.469 190 V N 1.972 121.832 119.914 -0.090 0.000 2.461 190 V HA 0.289 4.408 4.120 -0.003 0.000 0.275 190 V C -0.161 175.875 176.094 -0.096 0.000 1.047 190 V CA -0.789 61.351 62.300 -0.266 0.000 0.955 190 V CB 1.036 32.537 31.823 -0.537 0.000 0.988 190 V HN 0.652 nan 8.190 nan 0.000 0.471 191 K N 3.584 123.802 120.400 -0.302 0.000 2.227 191 K HA 0.546 4.865 4.320 -0.003 0.000 0.280 191 K C -1.005 175.605 176.600 0.017 0.000 1.041 191 K CA -0.280 55.740 56.287 -0.444 0.000 0.905 191 K CB 0.916 32.955 32.500 -0.769 0.000 1.068 191 K HN 0.699 nan 8.250 nan 0.000 0.470 192 C N 4.294 123.806 119.300 0.354 0.000 2.381 192 C HA 0.421 4.879 4.460 -0.003 0.000 0.328 192 C C -0.986 174.310 174.990 0.510 0.000 1.190 192 C CA -1.066 58.197 59.018 0.407 0.000 1.369 192 C CB 0.083 28.095 27.740 0.454 0.000 2.029 192 C HN 0.701 nan 8.230 nan 0.000 0.448 193 L N 4.633 126.099 121.223 0.403 0.000 2.341 193 L HA 0.663 5.002 4.340 -0.003 0.000 0.278 193 L C -0.541 176.578 176.870 0.415 0.000 1.005 193 L CA 0.237 55.288 54.840 0.351 0.000 0.818 193 L CB 0.807 42.989 42.059 0.205 0.000 1.259 193 L HN 0.837 nan 8.230 nan 0.000 0.418 194 H N 3.384 122.639 119.070 0.309 0.000 2.771 194 H HA 0.625 5.180 4.556 -0.003 0.000 0.361 194 H C -1.940 173.549 175.328 0.268 0.000 1.108 194 H CA -0.412 55.816 56.048 0.300 0.000 1.201 194 H CB 2.054 31.924 29.762 0.178 0.000 1.681 194 H HN 0.690 nan 8.280 nan 0.000 0.534 195 S N 3.284 118.708 115.700 -0.460 0.000 2.540 195 S HA 0.214 4.682 4.470 -0.003 0.000 0.275 195 S C 0.980 175.006 174.600 -0.956 0.000 1.123 195 S CA -0.232 57.616 58.200 -0.587 0.000 0.907 195 S CB 1.264 64.293 63.200 -0.286 0.000 1.081 195 S HN 0.574 nan 8.310 nan 0.000 0.476 196 V N 2.056 121.554 119.914 -0.694 0.000 3.141 196 V HA 0.356 4.474 4.120 -0.003 0.000 0.265 196 V C 1.491 177.172 176.094 -0.689 0.000 1.126 196 V CA 1.165 63.130 62.300 -0.560 0.000 1.141 196 V CB -1.201 30.409 31.823 -0.355 0.000 0.743 196 V HN 1.839 nan 8.190 nan 0.000 0.492 197 G N -0.643 107.645 108.800 -0.853 0.000 2.137 197 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.237 197 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.237 197 G C 0.026 174.721 174.900 -0.342 0.000 1.002 197 G CA 0.009 44.561 45.100 -0.914 0.000 0.702 197 G HN 0.821 nan 8.290 nan 0.000 0.515 198 C N 2.321 121.473 119.300 -0.247 0.000 3.003 198 C HA 0.469 4.928 4.460 -0.003 0.000 0.241 198 C C -1.480 173.450 174.990 -0.100 0.000 1.224 198 C CA -1.595 57.343 59.018 -0.135 0.000 1.560 198 C CB 0.503 28.169 27.740 -0.125 0.000 1.768 198 C HN 0.465 nan 8.230 nan 0.000 0.440 199 P HA 0.176 nan 4.420 nan 0.000 0.269 199 P C -0.541 176.736 177.300 -0.038 0.000 1.209 199 P CA 0.395 63.465 63.100 -0.052 0.000 0.776 199 P CB 0.902 32.581 31.700 -0.035 0.000 0.876 200 L N 3.593 124.799 121.223 -0.029 0.000 2.357 200 L HA 0.415 4.753 4.340 -0.003 0.000 0.273 200 L C -1.923 174.937 176.870 -0.016 0.000 1.080 200 L CA -2.177 52.651 54.840 -0.019 0.000 0.803 200 L CB 0.371 42.423 42.059 -0.012 0.000 1.174 200 L HN 0.221 nan 8.230 nan 0.000 0.443 201 P HA 0.245 nan 4.420 nan 0.000 0.278 201 P C -0.654 176.640 177.300 -0.011 0.000 1.238 201 P CA -0.565 62.530 63.100 -0.009 0.000 0.794 201 P CB 0.573 32.270 31.700 -0.005 0.000 0.955 202 L N 2.572 123.789 121.223 -0.010 0.000 2.499 202 L HA -0.016 4.323 4.340 -0.003 0.000 0.273 202 L C 1.616 178.482 176.870 -0.007 0.000 1.195 202 L CA 0.112 54.945 54.840 -0.011 0.000 0.882 202 L CB 0.084 42.139 42.059 -0.007 0.000 1.133 202 L HN 0.368 nan 8.230 nan 0.000 0.483 203 Q N 2.455 122.250 119.800 -0.009 0.000 2.408 203 Q HA 0.180 4.518 4.340 -0.003 0.000 0.205 203 Q C -0.177 175.823 176.000 0.000 0.000 0.919 203 Q CA 0.755 56.555 55.803 -0.004 0.000 0.932 203 Q CB 0.633 29.367 28.738 -0.006 0.000 1.058 203 Q HN 0.582 nan 8.270 nan 0.000 0.517 204 K N 0.426 120.827 120.400 0.001 0.000 2.512 204 K HA 0.498 4.817 4.320 -0.003 0.000 0.263 204 K C -2.645 173.961 176.600 0.011 0.000 0.966 204 K CA -1.847 54.445 56.287 0.008 0.000 0.851 204 K CB 1.444 33.950 32.500 0.011 0.000 1.395 204 K HN -0.199 nan 8.250 nan 0.000 0.440 205 P HA 0.057 nan 4.420 nan 0.000 0.270 205 P C -1.238 176.079 177.300 0.029 0.000 1.223 205 P CA -0.551 62.562 63.100 0.021 0.000 0.785 205 P CB 0.375 32.089 31.700 0.022 0.000 0.923 206 L N 2.628 123.871 121.223 0.035 0.000 2.305 206 L HA 0.333 4.671 4.340 -0.003 0.000 0.284 206 L C -0.968 175.942 176.870 0.066 0.000 1.013 206 L CA -0.555 54.316 54.840 0.051 0.000 0.819 206 L CB 1.301 43.384 42.059 0.041 0.000 1.227 206 L HN 0.040 nan 8.230 nan 0.000 0.417 207 V N 5.634 125.603 119.914 0.092 0.000 2.465 207 V HA 0.336 4.455 4.120 -0.003 0.000 0.279 207 V C 0.716 176.886 176.094 0.126 0.000 1.045 207 V CA -0.809 61.542 62.300 0.084 0.000 0.938 207 V CB 1.058 32.924 31.823 0.071 0.000 0.986 207 V HN 0.869 nan 8.190 nan 0.000 0.467 208 N N 4.439 123.194 118.700 0.091 0.000 2.701 208 N HA -0.243 4.495 4.740 -0.003 0.000 0.250 208 N C 0.656 176.267 175.510 0.168 0.000 1.046 208 N CA 1.079 54.197 53.050 0.113 0.000 0.733 208 N CB -0.856 37.695 38.487 0.107 0.000 0.973 208 N HN 0.968 nan 8.380 nan 0.000 0.541 209 N N -2.018 116.765 118.700 0.137 0.000 2.714 209 N HA -0.225 4.513 4.740 -0.003 0.000 0.250 209 N C -0.838 174.773 175.510 0.167 0.000 1.117 209 N CA 1.030 54.154 53.050 0.124 0.000 0.719 209 N CB -0.850 37.704 38.487 0.112 0.000 1.081 209 N HN 0.558 nan 8.380 nan 0.000 0.557 210 W N 2.453 123.755 121.300 0.003 0.000 2.363 210 W HA 0.348 5.006 4.660 -0.003 0.000 0.314 210 W C -2.781 173.733 176.519 -0.009 0.000 0.994 210 W CA -1.488 55.851 57.345 -0.010 0.000 1.449 210 W CB 0.950 30.407 29.460 -0.005 0.000 1.248 210 W HN -0.090 nan 8.180 nan 0.000 0.409 211 P HA 0.193 nan 4.420 nan 0.000 0.276 211 P C -0.373 176.766 177.300 -0.267 0.000 1.235 211 P CA 0.346 63.313 63.100 -0.222 0.000 0.772 211 P CB 0.889 32.442 31.700 -0.246 0.000 0.871 212 C N 0.708 119.964 119.300 -0.074 0.000 3.312 212 C HA 0.645 5.103 4.460 -0.003 0.000 0.332 212 C C -1.002 173.975 174.990 -0.022 0.000 1.340 212 C CA -0.684 58.323 59.018 -0.019 0.000 1.265 212 C CB 1.578 29.439 27.740 0.202 0.000 1.563 212 C HN 0.531 nan 8.230 nan 0.000 0.471 213 N N 1.102 119.782 118.700 -0.033 0.000 2.750 213 N HA 0.392 5.131 4.740 -0.003 0.000 0.253 213 N C -2.190 173.354 175.510 0.058 0.000 1.408 213 N CA -1.321 51.729 53.050 -0.000 0.000 0.780 213 N CB 1.457 39.922 38.487 -0.035 0.000 1.191 213 N HN 0.481 nan 8.380 nan 0.000 0.511 214 P HA -0.094 nan 4.420 nan 0.000 0.215 214 P C 0.808 178.158 177.300 0.083 0.000 1.153 214 P CA 1.308 64.458 63.100 0.084 0.000 0.853 214 P CB 0.606 32.352 31.700 0.076 0.000 0.788 215 E N -0.443 119.799 120.200 0.070 0.000 2.114 215 E HA -0.161 4.187 4.350 -0.003 0.000 0.199 215 E C 1.469 178.112 176.600 0.073 0.000 1.008 215 E CA 1.122 57.559 56.400 0.062 0.000 0.810 215 E CB -0.862 28.866 29.700 0.047 0.000 0.739 215 E HN 0.272 nan 8.360 nan 0.000 0.456 216 L N 0.556 121.845 121.223 0.109 0.000 2.741 216 L HA 0.174 4.512 4.340 -0.003 0.000 0.237 216 L C 0.149 177.151 176.870 0.221 0.000 1.178 216 L CA -0.317 54.599 54.840 0.126 0.000 0.973 216 L CB 0.122 42.282 42.059 0.167 0.000 1.255 216 L HN -0.070 nan 8.230 nan 0.000 0.498 217 T N 2.165 116.834 114.554 0.191 0.000 2.888 217 T HA 0.337 4.685 4.350 -0.003 0.000 0.301 217 T C -0.450 174.375 174.700 0.207 0.000 1.001 217 T CA 0.445 62.674 62.100 0.215 0.000 1.147 217 T CB 1.043 70.006 68.868 0.159 0.000 0.931 217 T HN -0.004 nan 8.240 nan 0.000 0.541 218 L N 5.069 126.447 121.223 0.260 0.000 2.614 218 L HA 0.542 4.880 4.340 -0.003 0.000 0.264 218 L C -1.865 175.183 176.870 0.296 0.000 0.940 218 L CA -0.416 54.575 54.840 0.250 0.000 0.903 218 L CB 1.445 43.647 42.059 0.239 0.000 1.306 218 L HN 0.490 nan 8.230 nan 0.000 0.410 219 I N 5.105 125.825 120.570 0.250 0.000 2.359 219 I HA 0.770 4.938 4.170 -0.003 0.000 0.284 219 I C 0.250 176.443 176.117 0.127 0.000 1.018 219 I CA -0.061 61.362 61.300 0.206 0.000 1.173 219 I CB 1.577 39.702 38.000 0.209 0.000 1.326 219 I HN 0.710 nan 8.210 nan 0.000 0.462 220 A N 5.190 128.039 122.820 0.047 0.000 2.325 220 A HA 0.866 5.184 4.320 -0.003 0.000 0.333 220 A C -1.056 176.318 177.584 -0.350 0.000 1.155 220 A CA -0.482 51.529 52.037 -0.042 0.000 0.814 220 A CB 0.445 19.408 19.000 -0.061 0.000 1.206 220 A HN 0.693 nan 8.150 nan 0.000 0.482 221 H N 0.553 119.575 119.070 -0.080 0.000 2.689 221 H HA 0.570 5.125 4.556 -0.003 0.000 0.346 221 H C -1.423 173.814 175.328 -0.152 0.000 1.037 221 H CA -0.533 55.477 56.048 -0.063 0.000 1.234 221 H CB 1.322 31.101 29.762 0.029 0.000 1.572 221 H HN 0.357 nan 8.280 nan 0.000 0.524 222 L N 5.438 126.610 121.223 -0.085 0.000 2.445 222 L HA 0.311 4.649 4.340 -0.003 0.000 0.252 222 L C -1.782 175.044 176.870 -0.073 0.000 1.105 222 L CA -1.551 53.208 54.840 -0.136 0.000 0.943 222 L CB 1.342 43.257 42.059 -0.239 0.000 1.277 222 L HN 0.512 nan 8.230 nan 0.000 0.465 223 P HA -0.114 nan 4.420 nan 0.000 0.218 223 P C 0.652 177.912 177.300 -0.066 0.000 1.149 223 P CA 1.158 64.238 63.100 -0.034 0.000 0.817 223 P CB 0.408 32.105 31.700 -0.004 0.000 0.785 224 D N -0.662 119.703 120.400 -0.058 0.000 2.312 224 D HA -0.062 4.576 4.640 -0.003 0.000 0.211 224 D C 1.772 178.018 176.300 -0.090 0.000 0.964 224 D CA 0.769 54.729 54.000 -0.066 0.000 0.877 224 D CB -0.093 40.681 40.800 -0.044 0.000 0.924 224 D HN 0.285 nan 8.370 nan 0.000 0.515 225 R N -0.161 120.275 120.500 -0.107 0.000 2.334 225 R HA 0.214 4.552 4.340 -0.003 0.000 0.212 225 R C 0.134 176.330 176.300 -0.173 0.000 0.897 225 R CA -0.293 55.728 56.100 -0.132 0.000 1.056 225 R CB 0.641 30.863 30.300 -0.131 0.000 1.046 225 R HN -0.143 nan 8.270 nan 0.000 0.513 226 R N 1.508 121.911 120.500 -0.163 0.000 3.336 226 R HA -0.167 4.171 4.340 -0.003 0.000 0.260 226 R C -1.335 174.833 176.300 -0.219 0.000 1.032 226 R CA 0.786 56.764 56.100 -0.203 0.000 0.693 226 R CB -1.365 28.780 30.300 -0.257 0.000 1.134 226 R HN 0.326 nan 8.270 nan 0.000 0.433 227 E N 0.012 120.116 120.200 -0.160 0.000 2.266 227 E HA 0.536 4.885 4.350 -0.003 0.000 0.268 227 E C -0.364 176.190 176.600 -0.077 0.000 0.879 227 E CA -0.923 55.402 56.400 -0.125 0.000 0.762 227 E CB 2.080 31.707 29.700 -0.121 0.000 1.199 227 E HN 0.108 nan 8.360 nan 0.000 0.422 228 I N 3.420 123.983 120.570 -0.011 0.000 2.466 228 I HA 0.442 4.610 4.170 -0.003 0.000 0.289 228 I C -0.778 175.384 176.117 0.075 0.000 1.026 228 I CA -0.625 60.667 61.300 -0.013 0.000 1.078 228 I CB 1.363 39.403 38.000 0.066 0.000 1.249 228 I HN 0.355 nan 8.210 nan 0.000 0.429 229 I N 4.849 125.463 120.570 0.073 0.000 2.478 229 I HA 0.303 4.471 4.170 -0.003 0.000 0.287 229 I C -0.467 175.869 176.117 0.364 0.000 1.042 229 I CA -0.224 61.223 61.300 0.245 0.000 1.067 229 I CB 2.128 40.308 38.000 0.301 0.000 1.233 229 I HN 0.438 nan 8.210 nan 0.000 0.431 230 S N 6.491 122.486 115.700 0.492 0.000 2.557 230 S HA 0.692 5.161 4.470 -0.003 0.000 0.291 230 S C -1.441 173.492 174.600 0.555 0.000 1.116 230 S CA -0.381 58.111 58.200 0.486 0.000 0.992 230 S CB 1.062 64.512 63.200 0.416 0.000 1.028 230 S HN 0.395 nan 8.310 nan 0.000 0.484 231 F N 3.445 123.530 119.950 0.225 0.000 2.539 231 F HA 0.635 5.160 4.527 -0.003 0.000 0.318 231 F C 0.810 176.583 175.800 -0.045 0.000 1.135 231 F CA 0.526 58.496 58.000 -0.051 0.000 0.915 231 F CB 1.667 40.523 39.000 -0.241 0.000 1.176 231 F HN 0.862 nan 8.300 nan 0.000 0.440 232 G N 2.826 111.301 108.800 -0.541 0.000 2.175 232 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.244 232 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.244 232 G C -0.116 174.752 174.900 -0.053 0.000 0.982 232 G CA 0.167 45.059 45.100 -0.347 0.000 0.641 232 G HN 1.034 nan 8.290 nan 0.000 0.527 233 S N -0.627 115.125 115.700 0.087 0.000 2.532 233 S HA 0.674 5.143 4.470 -0.003 0.000 0.301 233 S C 1.143 175.940 174.600 0.328 0.000 1.083 233 S CA 0.695 59.035 58.200 0.234 0.000 1.025 233 S CB 1.660 65.028 63.200 0.279 0.000 1.056 233 S HN 1.310 nan 8.310 nan 0.000 0.494 234 G N 1.872 110.901 108.800 0.382 0.000 3.126 234 G HA2 0.147 4.105 3.960 -0.003 0.000 0.224 234 G HA3 0.147 4.105 3.960 -0.003 0.000 0.224 234 G C -0.238 174.957 174.900 0.491 0.000 1.142 234 G CA -0.076 45.191 45.100 0.278 0.000 0.759 234 G HN 0.662 nan 8.290 nan 0.000 0.550 235 Y N 1.847 122.416 120.300 0.447 0.000 2.377 235 Y HA 0.389 4.937 4.550 -0.003 0.000 0.330 235 Y C 1.765 177.815 175.900 0.250 0.000 1.108 235 Y CA 0.434 58.759 58.100 0.374 0.000 1.308 235 Y CB 1.194 39.799 38.460 0.242 0.000 1.216 235 Y HN 0.183 nan 8.280 nan 0.000 0.518 236 G N 3.970 112.716 108.800 -0.090 0.000 3.824 236 G HA2 -0.478 3.481 3.960 -0.003 0.000 0.280 236 G HA3 -0.478 3.481 3.960 -0.003 0.000 0.280 236 G C 1.647 176.459 174.900 -0.146 0.000 0.963 236 G CA 1.384 46.343 45.100 -0.234 0.000 0.865 236 G HN 1.083 nan 8.290 nan 0.000 1.379 237 G N 0.081 108.938 108.800 0.096 0.000 2.462 237 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.220 237 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.220 237 G C 1.631 176.619 174.900 0.147 0.000 1.121 237 G CA 1.440 46.611 45.100 0.117 0.000 0.758 237 G HN 0.545 nan 8.290 nan 0.000 0.559 238 N N 0.354 119.172 118.700 0.197 0.000 2.395 238 N HA -0.037 4.701 4.740 -0.003 0.000 0.175 238 N C 2.371 177.965 175.510 0.140 0.000 1.029 238 N CA 1.338 54.513 53.050 0.207 0.000 0.897 238 N CB 0.178 38.825 38.487 0.266 0.000 0.991 238 N HN 0.488 nan 8.380 nan 0.000 0.441 239 S N -0.402 115.310 115.700 0.020 0.000 2.514 239 S HA 0.229 4.697 4.470 -0.003 0.000 0.223 239 S C 0.735 175.159 174.600 -0.293 0.000 1.046 239 S CA -0.328 57.722 58.200 -0.251 0.000 0.914 239 S CB -0.011 62.981 63.200 -0.346 0.000 0.807 239 S HN 0.027 nan 8.310 nan 0.000 0.497 240 L N 3.014 124.094 121.223 -0.238 0.000 2.358 240 L HA 0.401 4.740 4.340 -0.003 0.000 0.274 240 L C 0.627 177.368 176.870 -0.215 0.000 1.136 240 L CA -0.281 54.374 54.840 -0.308 0.000 0.970 240 L CB 0.496 42.301 42.059 -0.424 0.000 1.314 240 L HN 0.243 nan 8.230 nan 0.000 0.427 241 L N 1.762 122.886 121.223 -0.164 0.000 2.478 241 L HA 0.008 4.346 4.340 -0.003 0.000 0.223 241 L C 2.308 179.255 176.870 0.128 0.000 1.140 241 L CA 0.673 55.529 54.840 0.026 0.000 0.842 241 L CB -0.250 41.891 42.059 0.136 0.000 0.953 241 L HN 0.748 nan 8.230 nan 0.000 0.452 242 G N 0.036 108.775 108.800 -0.101 0.000 2.572 242 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.216 242 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.216 242 G C 1.605 176.483 174.900 -0.038 0.000 1.133 242 G CA 0.280 45.386 45.100 0.010 0.000 0.791 242 G HN 0.289 nan 8.290 nan 0.000 0.538 243 K N 0.148 120.504 120.400 -0.073 0.000 2.065 243 K HA 0.075 4.393 4.320 -0.003 0.000 0.211 243 K C 2.247 178.849 176.600 0.003 0.000 1.025 243 K CA 0.450 56.686 56.287 -0.085 0.000 0.948 243 K CB -0.070 32.325 32.500 -0.176 0.000 0.798 243 K HN -0.107 nan 8.250 nan 0.000 0.450 244 K N 0.672 121.078 120.400 0.011 0.000 2.076 244 K HA -0.003 4.315 4.320 -0.003 0.000 0.204 244 K C 2.371 179.108 176.600 0.229 0.000 1.051 244 K CA 1.027 57.333 56.287 0.032 0.000 0.949 244 K CB -0.669 31.893 32.500 0.105 0.000 0.726 244 K HN 0.322 nan 8.250 nan 0.000 0.443 245 C N 0.801 120.289 119.300 0.315 0.000 2.453 245 C HA -0.061 4.397 4.460 -0.003 0.000 0.277 245 C C 2.558 177.853 174.990 0.508 0.000 1.262 245 C CA 0.317 59.625 59.018 0.483 0.000 1.718 245 C CB -0.806 27.154 27.740 0.368 0.000 2.031 245 C HN 0.377 nan 8.230 nan 0.000 0.480 246 F N 1.949 122.067 119.950 0.279 0.000 2.222 246 F HA 0.338 4.863 4.527 -0.003 0.000 0.285 246 F C 2.281 178.301 175.800 0.365 0.000 1.068 246 F CA 1.183 59.371 58.000 0.313 0.000 1.265 246 F CB -1.182 38.029 39.000 0.352 0.000 1.087 246 F HN 0.091 nan 8.300 nan 0.000 0.511 247 A N 0.495 123.668 122.820 0.589 0.000 2.066 247 A HA 0.063 4.381 4.320 -0.003 0.000 0.218 247 A C 2.237 180.205 177.584 0.640 0.000 1.157 247 A CA 1.308 53.747 52.037 0.669 0.000 0.670 247 A CB -0.657 18.483 19.000 0.233 0.000 0.804 247 A HN 0.483 nan 8.150 nan 0.000 0.453 248 L N -2.015 119.427 121.223 0.365 0.000 2.416 248 L HA 0.089 4.427 4.340 -0.003 0.000 0.188 248 L C 2.773 179.799 176.870 0.260 0.000 1.145 248 L CA 0.326 55.322 54.840 0.259 0.000 0.826 248 L CB -0.462 41.592 42.059 -0.009 0.000 1.064 248 L HN 0.243 nan 8.230 nan 0.000 0.490 249 R N -0.336 120.304 120.500 0.233 0.000 2.075 249 R HA -0.117 4.222 4.340 -0.003 0.000 0.230 249 R C 2.224 178.633 176.300 0.180 0.000 1.140 249 R CA 1.318 57.517 56.100 0.166 0.000 0.928 249 R CB -0.312 29.963 30.300 -0.041 0.000 0.834 249 R HN 0.235 nan 8.270 nan 0.000 0.429 250 M N 0.318 120.048 119.600 0.217 0.000 2.117 250 M HA -0.097 4.381 4.480 -0.003 0.000 0.262 250 M C 2.470 178.830 176.300 0.100 0.000 1.065 250 M CA 1.655 57.043 55.300 0.146 0.000 1.114 250 M CB -0.952 31.721 32.600 0.121 0.000 1.361 250 M HN 0.244 nan 8.290 nan 0.000 0.408 251 A N 0.459 123.389 122.820 0.184 0.000 1.930 251 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 251 A C 2.372 179.859 177.584 -0.162 0.000 1.175 251 A CA 2.098 54.151 52.037 0.027 0.000 0.627 251 A CB -0.874 18.198 19.000 0.119 0.000 0.815 251 A HN 0.612 nan 8.150 nan 0.000 0.443 252 S N -0.422 115.311 115.700 0.056 0.000 2.400 252 S HA -0.211 4.257 4.470 -0.003 0.000 0.232 252 S C 2.088 176.708 174.600 0.034 0.000 1.025 252 S CA 1.279 59.560 58.200 0.134 0.000 0.993 252 S CB -0.420 63.041 63.200 0.435 0.000 0.808 252 S HN 0.467 nan 8.310 nan 0.000 0.478 253 R N 1.493 122.002 120.500 0.015 0.000 2.062 253 R HA 0.175 4.514 4.340 -0.003 0.000 0.229 253 R C 2.356 178.432 176.300 -0.372 0.000 1.128 253 R CA 1.399 57.359 56.100 -0.232 0.000 0.960 253 R CB -1.219 29.053 30.300 -0.048 0.000 0.855 253 R HN 0.554 nan 8.270 nan 0.000 0.432 254 L N 0.299 121.351 121.223 -0.285 0.000 2.042 254 L HA -0.187 4.152 4.340 -0.003 0.000 0.210 254 L C 2.663 179.213 176.870 -0.533 0.000 1.076 254 L CA 1.633 56.299 54.840 -0.290 0.000 0.749 254 L CB -0.669 41.311 42.059 -0.131 0.000 0.893 254 L HN 0.184 nan 8.230 nan 0.000 0.432 255 A N -0.249 121.980 122.820 -0.984 0.000 1.933 255 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 255 A C 2.429 179.490 177.584 -0.872 0.000 1.175 255 A CA 1.653 52.725 52.037 -1.608 0.000 0.628 255 A CB -0.459 17.430 19.000 -1.852 0.000 0.814 255 A HN 0.261 nan 8.150 nan 0.000 0.444 256 K N 0.279 120.227 120.400 -0.753 0.000 2.147 256 K HA -0.177 4.141 4.320 -0.003 0.000 0.205 256 K C 1.583 177.771 176.600 -0.686 0.000 1.049 256 K CA 1.835 57.539 56.287 -0.972 0.000 0.936 256 K CB -0.170 31.709 32.500 -1.035 0.000 0.722 256 K HN 0.690 nan 8.250 nan 0.000 0.446 257 E N 0.113 120.020 120.200 -0.488 0.000 2.112 257 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 257 E C 0.631 177.129 176.600 -0.170 0.000 0.979 257 E CA 0.855 57.081 56.400 -0.290 0.000 0.814 257 E CB 0.175 29.740 29.700 -0.224 0.000 0.762 257 E HN 0.423 nan 8.360 nan 0.000 0.460 258 E N -0.369 119.750 120.200 -0.135 0.000 2.496 258 E HA 0.213 4.561 4.350 -0.003 0.000 0.202 258 E C 0.483 177.212 176.600 0.215 0.000 1.021 258 E CA 0.197 56.643 56.400 0.076 0.000 1.015 258 E CB 1.043 30.890 29.700 0.245 0.000 1.102 258 E HN 0.311 nan 8.360 nan 0.000 0.452 259 G N 1.541 110.407 108.800 0.111 0.000 2.179 259 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.260 259 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.260 259 G C 0.034 175.108 174.900 0.291 0.000 0.977 259 G CA 0.497 45.740 45.100 0.239 0.000 0.641 259 G HN 0.386 nan 8.290 nan 0.000 0.533 260 W N -0.790 120.540 121.300 0.051 0.000 3.075 260 W HA 0.841 5.499 4.660 -0.003 0.000 0.334 260 W C -0.628 175.915 176.519 0.041 0.000 1.288 260 W CA -1.779 55.556 57.345 -0.016 0.000 1.095 260 W CB 0.571 29.997 29.460 -0.056 0.000 1.564 260 W HN 0.073 nan 8.180 nan 0.000 0.629 261 L N 1.546 122.853 121.223 0.141 0.000 2.386 261 L HA 0.712 5.050 4.340 -0.003 0.000 0.271 261 L C -0.354 176.639 176.870 0.206 0.000 0.993 261 L CA -1.025 53.831 54.840 0.026 0.000 0.819 261 L CB 1.777 43.778 42.059 -0.096 0.000 1.294 261 L HN 0.588 nan 8.230 nan 0.000 0.414 262 A N 2.800 125.721 122.820 0.168 0.000 2.311 262 A HA 0.794 5.112 4.320 -0.003 0.000 0.306 262 A C -0.839 177.029 177.584 0.474 0.000 1.189 262 A CA -0.514 51.757 52.037 0.391 0.000 0.791 262 A CB 0.976 20.094 19.000 0.196 0.000 1.172 262 A HN 0.621 nan 8.150 nan 0.000 0.481 263 E N 0.651 121.160 120.200 0.514 0.000 2.393 263 E HA 0.208 4.556 4.350 -0.003 0.000 0.273 263 E C -1.120 175.733 176.600 0.422 0.000 0.918 263 E CA -0.607 56.097 56.400 0.507 0.000 0.773 263 E CB 1.563 31.604 29.700 0.568 0.000 1.275 263 E HN 0.793 nan 8.360 nan 0.000 0.451 264 H N 2.114 121.339 119.070 0.258 0.000 2.855 264 H HA 0.330 4.884 4.556 -0.003 0.000 0.238 264 H C -0.718 174.697 175.328 0.145 0.000 1.847 264 H CA -0.029 56.097 56.048 0.131 0.000 1.368 264 H CB -0.113 29.708 29.762 0.099 0.000 1.758 264 H HN 0.197 nan 8.280 nan 0.000 0.546 265 M N 4.071 123.757 119.600 0.143 0.000 2.393 265 M HA 0.192 4.670 4.480 -0.003 0.000 0.299 265 M C -0.784 175.521 176.300 0.009 0.000 1.103 265 M CA -1.232 54.083 55.300 0.025 0.000 0.910 265 M CB 2.661 35.326 32.600 0.108 0.000 1.659 265 M HN 0.286 nan 8.290 nan 0.000 0.445 266 L N 1.208 122.386 121.223 -0.075 0.000 2.468 266 L HA 0.885 5.223 4.340 -0.003 0.000 0.254 266 L C -0.691 176.191 176.870 0.019 0.000 1.171 266 L CA -0.559 54.270 54.840 -0.017 0.000 0.809 266 L CB 0.470 42.488 42.059 -0.068 0.000 1.155 266 L HN 0.460 nan 8.230 nan 0.000 0.473 267 V N 1.835 121.796 119.914 0.077 0.000 2.733 267 V HA 0.639 4.758 4.120 -0.003 0.000 0.306 267 V C -0.558 175.633 176.094 0.161 0.000 1.084 267 V CA -0.412 61.963 62.300 0.125 0.000 0.905 267 V CB 1.588 33.502 31.823 0.153 0.000 1.010 267 V HN 0.913 nan 8.190 nan 0.000 0.424 268 L N 2.379 123.707 121.223 0.176 0.000 2.376 268 L HA 1.119 5.457 4.340 -0.003 0.000 0.258 268 L C -0.035 176.915 176.870 0.133 0.000 1.013 268 L CA -0.562 54.368 54.840 0.149 0.000 0.822 268 L CB 2.013 44.120 42.059 0.080 0.000 1.388 268 L HN 0.640 nan 8.230 nan 0.000 0.413 269 G N 1.379 110.168 108.800 -0.018 0.000 2.416 269 G HA2 0.690 4.648 3.960 -0.003 0.000 0.324 269 G HA3 0.690 4.648 3.960 -0.003 0.000 0.324 269 G C -1.410 173.396 174.900 -0.157 0.000 1.194 269 G CA -0.558 44.285 45.100 -0.430 0.000 0.922 269 G HN 0.939 nan 8.290 nan 0.000 0.467 270 I N 1.405 121.934 120.570 -0.068 0.000 2.509 270 I HA 0.643 4.811 4.170 -0.003 0.000 0.293 270 I C -0.715 175.477 176.117 0.125 0.000 1.020 270 I CA -0.536 60.824 61.300 0.100 0.000 1.088 270 I CB 2.303 40.445 38.000 0.236 0.000 1.267 270 I HN 0.386 nan 8.210 nan 0.000 0.430 271 T N 6.184 120.761 114.554 0.037 0.000 2.807 271 T HA 0.341 4.689 4.350 -0.003 0.000 0.279 271 T C -0.305 174.106 174.700 -0.480 0.000 0.993 271 T CA -0.673 61.355 62.100 -0.120 0.000 0.970 271 T CB 1.051 69.854 68.868 -0.109 0.000 0.950 271 T HN 0.744 nan 8.240 nan 0.000 0.441 272 N N 3.164 121.307 118.700 -0.928 0.000 2.379 272 N HA 0.302 5.041 4.740 -0.003 0.000 0.260 272 N C -2.353 172.536 175.510 -1.034 0.000 1.254 272 N CA -2.167 49.795 53.050 -1.813 0.000 0.958 272 N CB 0.157 37.602 38.487 -1.736 0.000 1.208 272 N HN 0.099 nan 8.380 nan 0.000 0.532 273 P HA 0.019 nan 4.420 nan 0.000 0.230 273 P C -0.132 176.981 177.300 -0.312 0.000 1.158 273 P CA 1.059 63.860 63.100 -0.499 0.000 0.769 273 P CB 0.190 31.670 31.700 -0.367 0.000 0.807 274 E N -1.249 118.765 120.200 -0.308 0.000 2.445 274 E HA 0.258 4.607 4.350 -0.003 0.000 0.189 274 E C 1.489 178.006 176.600 -0.139 0.000 1.069 274 E CA 0.491 56.787 56.400 -0.174 0.000 0.871 274 E CB -0.868 28.764 29.700 -0.113 0.000 0.991 274 E HN 0.112 nan 8.360 nan 0.000 0.481 275 G N 0.958 109.650 108.800 -0.180 0.000 2.176 275 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.253 275 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.253 275 G C 0.156 175.019 174.900 -0.063 0.000 0.979 275 G CA 0.252 45.285 45.100 -0.112 0.000 0.641 275 G HN 0.383 nan 8.290 nan 0.000 0.530 276 E N 0.610 120.786 120.200 -0.041 0.000 2.338 276 E HA 0.523 4.871 4.350 -0.003 0.000 0.272 276 E C -0.025 176.665 176.600 0.151 0.000 1.029 276 E CA -0.336 56.112 56.400 0.080 0.000 0.872 276 E CB 0.449 30.261 29.700 0.186 0.000 1.015 276 E HN 0.309 nan 8.360 nan 0.000 0.417 277 K N 3.490 123.962 120.400 0.120 0.000 2.316 277 K HA 0.377 4.695 4.320 -0.003 0.000 0.251 277 K C -1.238 175.393 176.600 0.051 0.000 0.934 277 K CA -0.701 55.643 56.287 0.095 0.000 0.802 277 K CB 1.228 33.709 32.500 -0.032 0.000 1.171 277 K HN 0.358 nan 8.250 nan 0.000 0.426 278 K N 2.500 122.928 120.400 0.047 0.000 2.426 278 K HA 0.307 4.625 4.320 -0.003 0.000 0.251 278 K C -1.423 175.114 176.600 -0.105 0.000 0.941 278 K CA -0.882 55.393 56.287 -0.020 0.000 0.808 278 K CB 1.676 34.111 32.500 -0.109 0.000 1.265 278 K HN 0.384 nan 8.250 nan 0.000 0.432 279 Y N 1.489 121.835 120.300 0.078 0.000 2.323 279 Y HA 0.410 4.958 4.550 -0.003 0.000 0.331 279 Y C 0.011 175.964 175.900 0.089 0.000 1.092 279 Y CA -0.608 57.545 58.100 0.089 0.000 1.150 279 Y CB 1.043 39.547 38.460 0.073 0.000 1.200 279 Y HN 0.186 nan 8.280 nan 0.000 0.472 280 L N 2.909 124.264 121.223 0.221 0.000 2.354 280 L HA 0.869 5.207 4.340 -0.003 0.000 0.269 280 L C -0.515 176.432 176.870 0.128 0.000 1.005 280 L CA -1.162 53.772 54.840 0.158 0.000 0.819 280 L CB 2.005 44.136 42.059 0.121 0.000 1.311 280 L HN 0.674 nan 8.230 nan 0.000 0.423 281 A N 1.904 124.777 122.820 0.088 0.000 2.337 281 A HA 0.944 5.263 4.320 -0.003 0.000 0.329 281 A C -0.774 176.762 177.584 -0.079 0.000 1.146 281 A CA -0.428 51.630 52.037 0.036 0.000 0.800 281 A CB 1.642 20.693 19.000 0.085 0.000 1.220 281 A HN 0.769 nan 8.150 nan 0.000 0.472 282 A N 0.701 123.409 122.820 -0.188 0.000 2.422 282 A HA 0.780 5.099 4.320 -0.003 0.000 0.302 282 A C -0.344 176.971 177.584 -0.448 0.000 1.041 282 A CA 0.102 51.889 52.037 -0.415 0.000 0.708 282 A CB 1.320 19.888 19.000 -0.721 0.000 1.257 282 A HN 2.254 nan 8.150 nan 0.000 0.414 283 A N 2.374 125.017 122.820 -0.296 0.000 2.267 283 A HA 0.765 5.083 4.320 -0.003 0.000 0.315 283 A C -0.875 176.786 177.584 0.130 0.000 1.297 283 A CA -0.254 51.752 52.037 -0.053 0.000 0.865 283 A CB -0.032 19.134 19.000 0.276 0.000 1.165 283 A HN 0.693 nan 8.150 nan 0.000 0.513 284 F N 2.855 122.765 119.950 -0.066 0.000 2.546 284 F HA 0.495 5.020 4.527 -0.002 0.000 0.320 284 F C -2.004 173.784 175.800 -0.019 0.000 1.076 284 F CA -2.494 55.475 58.000 -0.051 0.000 0.928 284 F CB 2.763 41.734 39.000 -0.049 0.000 1.189 284 F HN 0.396 nan 8.300 nan 0.000 0.465 285 P HA 0.052 nan 4.420 nan 0.000 0.297 285 P C -0.624 176.759 177.300 0.139 0.000 1.303 285 P CA -0.494 62.700 63.100 0.156 0.000 0.753 285 P CB 0.498 32.239 31.700 0.067 0.000 1.281 286 S N -0.534 115.231 115.700 0.109 0.000 2.558 286 S HA 0.275 4.743 4.470 -0.003 0.000 0.288 286 S C 0.597 175.213 174.600 0.027 0.000 1.318 286 S CA 0.522 58.773 58.200 0.084 0.000 1.056 286 S CB -1.380 61.852 63.200 0.053 0.000 0.853 286 S HN 0.679 nan 8.310 nan 0.000 0.505 287 A N 3.027 125.867 122.820 0.033 0.000 2.745 287 A HA -0.192 4.127 4.320 -0.003 0.000 0.296 287 A C 0.956 178.538 177.584 -0.002 0.000 1.500 287 A CA 0.869 52.903 52.037 -0.005 0.000 0.766 287 A CB -2.465 16.492 19.000 -0.073 0.000 1.030 287 A HN 0.914 nan 8.150 nan 0.000 0.489 288 C N -0.758 118.608 119.300 0.110 0.000 2.881 288 C HA 0.541 5.000 4.460 -0.003 0.000 0.290 288 C C 1.903 177.091 174.990 0.330 0.000 1.362 288 C CA 0.383 59.528 59.018 0.212 0.000 1.757 288 C CB -0.985 26.717 27.740 -0.064 0.000 2.265 288 C HN 2.374 nan 8.230 nan 0.000 0.600 289 G N 1.823 110.816 108.800 0.322 0.000 2.182 289 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.248 289 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.248 289 G C 0.874 175.987 174.900 0.354 0.000 1.042 289 G CA 0.602 45.897 45.100 0.326 0.000 0.775 289 G HN 0.556 nan 8.290 nan 0.000 0.501 290 K N -0.760 119.835 120.400 0.325 0.000 2.009 290 K HA -0.091 4.227 4.320 -0.003 0.000 0.210 290 K C 2.673 179.345 176.600 0.120 0.000 1.049 290 K CA 2.039 58.476 56.287 0.249 0.000 0.929 290 K CB -0.206 32.378 32.500 0.140 0.000 0.714 290 K HN 0.398 nan 8.250 nan 0.000 0.440 291 T N 1.243 115.842 114.554 0.076 0.000 2.915 291 T HA -0.057 4.291 4.350 -0.003 0.000 0.269 291 T C 1.355 176.057 174.700 0.004 0.000 1.071 291 T CA 1.028 63.124 62.100 -0.008 0.000 1.132 291 T CB -0.216 68.647 68.868 -0.009 0.000 0.878 291 T HN 0.304 nan 8.240 nan 0.000 0.479 292 N N 1.049 119.800 118.700 0.084 0.000 2.188 292 N HA -0.032 4.707 4.740 -0.003 0.000 0.184 292 N C 1.811 177.371 175.510 0.083 0.000 1.018 292 N CA 0.803 53.911 53.050 0.097 0.000 0.858 292 N CB -0.205 38.393 38.487 0.184 0.000 0.989 292 N HN 0.228 nan 8.380 nan 0.000 0.426 293 L N 1.611 122.916 121.223 0.136 0.000 2.044 293 L HA 0.084 4.422 4.340 -0.003 0.000 0.205 293 L C 2.326 179.226 176.870 0.051 0.000 1.075 293 L CA 1.294 56.209 54.840 0.126 0.000 0.747 293 L CB -0.864 41.355 42.059 0.266 0.000 0.903 293 L HN 0.039 nan 8.230 nan 0.000 0.435 294 A N 0.258 123.090 122.820 0.020 0.000 1.978 294 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 294 A C 1.890 179.447 177.584 -0.046 0.000 1.170 294 A CA 2.047 54.074 52.037 -0.016 0.000 0.636 294 A CB -0.711 18.259 19.000 -0.050 0.000 0.810 294 A HN 0.652 nan 8.150 nan 0.000 0.448 295 M N -2.149 117.404 119.600 -0.077 0.000 2.778 295 M HA 0.469 4.947 4.480 -0.003 0.000 0.359 295 M C 0.202 176.470 176.300 -0.053 0.000 1.216 295 M CA -0.290 54.955 55.300 -0.092 0.000 0.935 295 M CB 0.021 32.510 32.600 -0.184 0.000 1.330 295 M HN 0.243 nan 8.290 nan 0.000 0.516 296 M N 2.974 122.560 119.600 -0.023 0.000 2.245 296 M HA 0.042 4.520 4.480 -0.003 0.000 0.335 296 M C -0.508 175.780 176.300 -0.021 0.000 1.155 296 M CA 0.866 56.155 55.300 -0.017 0.000 1.055 296 M CB 0.433 33.025 32.600 -0.013 0.000 1.670 296 M HN 0.462 nan 8.290 nan 0.000 0.447 297 N N 6.921 125.605 118.700 -0.027 0.000 2.500 297 N HA 0.449 5.187 4.740 -0.003 0.000 0.236 297 N C -2.620 172.875 175.510 -0.025 0.000 1.022 297 N CA -1.750 51.286 53.050 -0.023 0.000 0.935 297 N CB 0.802 39.269 38.487 -0.033 0.000 1.147 297 N HN 0.308 nan 8.380 nan 0.000 0.512 298 P HA 0.106 nan 4.420 nan 0.000 0.276 298 P C 0.357 177.637 177.300 -0.033 0.000 1.230 298 P CA -0.205 62.876 63.100 -0.031 0.000 0.776 298 P CB 1.057 32.763 31.700 0.011 0.000 0.888 299 S N 2.824 118.482 115.700 -0.071 0.000 2.436 299 S HA 0.006 4.474 4.470 -0.003 0.000 0.228 299 S C 0.989 175.565 174.600 -0.039 0.000 1.014 299 S CA 0.088 58.251 58.200 -0.061 0.000 0.950 299 S CB -0.673 62.472 63.200 -0.093 0.000 0.784 299 S HN 0.340 nan 8.310 nan 0.000 0.504 300 L N 3.271 124.456 121.223 -0.063 0.000 2.462 300 L HA 0.275 4.614 4.340 -0.003 0.000 0.272 300 L C -2.319 174.640 176.870 0.149 0.000 1.166 300 L CA -1.889 52.943 54.840 -0.014 0.000 0.880 300 L CB 0.015 41.933 42.059 -0.235 0.000 1.142 300 L HN 0.089 nan 8.230 nan 0.000 0.473 301 P HA 0.039 nan 4.420 nan 0.000 0.265 301 P C 0.814 178.225 177.300 0.185 0.000 1.193 301 P CA 0.479 63.657 63.100 0.129 0.000 0.765 301 P CB 0.835 32.582 31.700 0.078 0.000 0.823 302 G N 0.451 109.301 108.800 0.083 0.000 2.212 302 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.266 302 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.266 302 G C -0.314 174.505 174.900 -0.135 0.000 0.978 302 G CA -0.373 44.702 45.100 -0.041 0.000 0.632 302 G HN 0.398 nan 8.290 nan 0.000 0.537 303 W N 0.436 121.690 121.300 -0.078 0.000 2.359 303 W HA 0.727 5.385 4.660 -0.003 0.000 0.344 303 W C 0.601 177.075 176.519 -0.075 0.000 1.170 303 W CA -0.376 56.909 57.345 -0.100 0.000 1.296 303 W CB 1.003 30.399 29.460 -0.106 0.000 1.197 303 W HN 0.154 nan 8.180 nan 0.000 0.618 304 K N 1.017 121.513 120.400 0.161 0.000 2.468 304 K HA 0.665 4.983 4.320 -0.003 0.000 0.252 304 K C -1.924 174.731 176.600 0.092 0.000 0.932 304 K CA -0.600 55.736 56.287 0.081 0.000 0.794 304 K CB 1.742 34.246 32.500 0.008 0.000 1.241 304 K HN 0.294 nan 8.250 nan 0.000 0.428 305 V N 3.155 123.106 119.914 0.062 0.000 2.604 305 V HA 0.474 4.593 4.120 -0.003 0.000 0.305 305 V C -0.863 175.246 176.094 0.026 0.000 1.043 305 V CA -0.664 61.664 62.300 0.046 0.000 0.888 305 V CB 1.828 33.675 31.823 0.040 0.000 0.995 305 V HN 0.859 nan 8.190 nan 0.000 0.429 306 E N 1.630 121.845 120.200 0.026 0.000 2.343 306 E HA 0.476 4.825 4.350 -0.003 0.000 0.270 306 E C -1.483 175.159 176.600 0.070 0.000 0.895 306 E CA -0.587 55.838 56.400 0.042 0.000 0.767 306 E CB 2.470 32.205 29.700 0.058 0.000 1.248 306 E HN 0.686 nan 8.360 nan 0.000 0.440 307 C N 2.796 122.138 119.300 0.071 0.000 2.273 307 C HA 0.377 4.835 4.460 -0.003 0.000 0.328 307 C C 1.254 176.343 174.990 0.165 0.000 1.275 307 C CA -0.293 58.774 59.018 0.083 0.000 1.704 307 C CB -0.396 27.347 27.740 0.005 0.000 2.326 307 C HN 0.696 nan 8.230 nan 0.000 0.517 308 V N 5.250 125.297 119.914 0.222 0.000 2.492 308 V HA 0.390 4.508 4.120 -0.003 0.000 0.241 308 V C 1.427 177.687 176.094 0.276 0.000 1.041 308 V CA 1.490 63.964 62.300 0.290 0.000 1.057 308 V CB -0.133 31.865 31.823 0.291 0.000 0.711 308 V HN 1.036 nan 8.190 nan 0.000 0.468 309 G N -0.225 108.714 108.800 0.232 0.000 2.698 309 G HA2 0.460 4.419 3.960 -0.003 0.000 0.293 309 G HA3 0.460 4.419 3.960 -0.003 0.000 0.293 309 G C -0.813 174.214 174.900 0.211 0.000 1.437 309 G CA 0.413 45.667 45.100 0.257 0.000 0.852 309 G HN 0.151 nan 8.290 nan 0.000 0.499 310 D N -1.004 119.558 120.400 0.271 0.000 2.433 310 D HA 0.157 4.796 4.640 -0.003 0.000 0.211 310 D C 0.408 176.770 176.300 0.105 0.000 1.114 310 D CA 0.237 54.313 54.000 0.127 0.000 0.837 310 D CB 1.270 42.101 40.800 0.052 0.000 0.984 310 D HN 0.335 nan 8.370 nan 0.000 0.505 311 D N -0.574 119.901 120.400 0.125 0.000 2.259 311 D HA 0.304 4.943 4.640 -0.003 0.000 0.301 311 D C -0.165 176.223 176.300 0.147 0.000 1.149 311 D CA 0.245 54.319 54.000 0.122 0.000 1.012 311 D CB 1.192 42.085 40.800 0.154 0.000 1.797 311 D HN 0.088 nan 8.370 nan 0.000 0.513 312 I N 0.735 121.369 120.570 0.107 0.000 2.828 312 I HA 0.727 4.896 4.170 -0.003 0.000 0.302 312 I C -1.196 174.970 176.117 0.081 0.000 1.101 312 I CA -1.185 60.186 61.300 0.118 0.000 1.031 312 I CB 2.425 40.455 38.000 0.051 0.000 1.231 312 I HN 0.035 nan 8.210 nan 0.000 0.427 313 A N 3.906 126.835 122.820 0.181 0.000 2.455 313 A HA 0.740 5.058 4.320 -0.003 0.000 0.300 313 A C -2.165 175.686 177.584 0.444 0.000 1.040 313 A CA -0.412 51.742 52.037 0.195 0.000 0.697 313 A CB 1.133 20.246 19.000 0.189 0.000 1.265 313 A HN 0.561 nan 8.150 nan 0.000 0.407 314 W N 1.610 123.024 121.300 0.190 0.000 2.478 314 W HA 0.752 5.410 4.660 -0.003 0.000 0.318 314 W C -0.213 176.413 176.519 0.178 0.000 1.062 314 W CA -1.168 56.349 57.345 0.287 0.000 1.210 314 W CB 1.311 30.907 29.460 0.227 0.000 1.325 314 W HN 0.543 nan 8.180 nan 0.000 0.496 315 M N 2.991 122.848 119.600 0.428 0.000 2.457 315 M HA 0.424 4.902 4.480 -0.003 0.000 0.300 315 M C -0.565 175.806 176.300 0.119 0.000 1.141 315 M CA -0.764 54.639 55.300 0.172 0.000 0.901 315 M CB 3.342 35.976 32.600 0.057 0.000 1.687 315 M HN 0.306 nan 8.290 nan 0.000 0.449 316 K N 2.103 122.498 120.400 -0.009 0.000 2.543 316 K HA 0.509 4.827 4.320 -0.003 0.000 0.255 316 K C -1.624 174.916 176.600 -0.100 0.000 0.934 316 K CA -0.543 55.720 56.287 -0.041 0.000 0.810 316 K CB 1.818 34.341 32.500 0.039 0.000 1.315 316 K HN 0.552 nan 8.250 nan 0.000 0.433 317 F N 3.588 123.475 119.950 -0.105 0.000 2.608 317 F HA -0.073 4.452 4.527 -0.002 0.000 0.380 317 F C 1.338 177.115 175.800 -0.038 0.000 1.083 317 F CA 0.129 58.035 58.000 -0.157 0.000 1.266 317 F CB 0.360 39.079 39.000 -0.467 0.000 1.076 317 F HN 0.656 nan 8.300 nan 0.000 0.574 318 D N 2.649 123.181 120.400 0.220 0.000 2.440 318 D HA 0.247 4.885 4.640 -0.003 0.000 0.269 318 D C 1.075 177.461 176.300 0.143 0.000 1.249 318 D CA -0.157 53.933 54.000 0.150 0.000 1.055 318 D CB 0.173 41.050 40.800 0.129 0.000 1.104 318 D HN 0.437 nan 8.370 nan 0.000 0.561 319 A N -0.934 121.946 122.820 0.100 0.000 2.024 319 A HA -0.201 4.118 4.320 -0.003 0.000 0.220 319 A C 1.779 179.391 177.584 0.046 0.000 1.164 319 A CA 1.486 53.563 52.037 0.067 0.000 0.643 319 A CB -0.666 18.361 19.000 0.046 0.000 0.806 319 A HN 0.446 nan 8.150 nan 0.000 0.451 320 Q N -1.567 118.275 119.800 0.069 0.000 2.246 320 Q HA 0.374 4.712 4.340 -0.003 0.000 0.202 320 Q C 0.993 176.909 176.000 -0.140 0.000 0.883 320 Q CA 0.656 56.465 55.803 0.010 0.000 0.952 320 Q CB 0.218 29.026 28.738 0.117 0.000 1.078 320 Q HN 0.877 nan 8.270 nan 0.000 0.493 321 G N -0.079 108.677 108.800 -0.072 0.000 2.143 321 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.249 321 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.249 321 G C -0.210 174.628 174.900 -0.103 0.000 0.981 321 G CA -0.273 44.711 45.100 -0.193 0.000 0.665 321 G HN 0.431 nan 8.290 nan 0.000 0.528 322 H N -0.662 118.492 119.070 0.139 0.000 2.548 322 H HA 0.384 4.938 4.556 -0.003 0.000 0.331 322 H C 0.220 175.665 175.328 0.195 0.000 1.093 322 H CA -0.521 55.622 56.048 0.158 0.000 1.367 322 H CB 1.764 31.573 29.762 0.078 0.000 1.455 322 H HN 0.136 nan 8.280 nan 0.000 0.519 323 L N 5.385 126.748 121.223 0.234 0.000 2.407 323 L HA 0.072 4.411 4.340 -0.003 0.000 0.282 323 L C 0.201 177.082 176.870 0.018 0.000 1.110 323 L CA -0.044 54.773 54.840 -0.038 0.000 0.863 323 L CB -0.294 41.676 42.059 -0.149 0.000 1.207 323 L HN 0.388 nan 8.230 nan 0.000 0.454 324 R N 4.564 125.068 120.500 0.006 0.000 2.349 324 R HA 0.692 5.031 4.340 -0.003 0.000 0.299 324 R C -0.430 175.867 176.300 -0.005 0.000 1.027 324 R CA -0.481 55.615 56.100 -0.006 0.000 0.958 324 R CB 1.077 31.372 30.300 -0.010 0.000 1.047 324 R HN 0.646 nan 8.270 nan 0.000 0.468 325 A N 3.719 126.532 122.820 -0.011 0.000 2.324 325 A HA 0.715 5.033 4.320 -0.003 0.000 0.330 325 A C -0.011 177.574 177.584 0.001 0.000 1.165 325 A CA -0.836 51.221 52.037 0.033 0.000 0.813 325 A CB 0.692 19.723 19.000 0.052 0.000 1.197 325 A HN 0.801 nan 8.150 nan 0.000 0.484 326 I N -0.546 120.046 120.570 0.038 0.000 2.785 326 I HA 0.603 4.771 4.170 -0.003 0.000 0.302 326 I C -0.629 175.452 176.117 -0.059 0.000 1.069 326 I CA -0.965 60.320 61.300 -0.025 0.000 1.045 326 I CB 2.280 40.245 38.000 -0.058 0.000 1.236 326 I HN 0.447 nan 8.210 nan 0.000 0.429 327 N N 5.941 124.600 118.700 -0.068 0.000 2.420 327 N HA 0.416 5.154 4.740 -0.003 0.000 0.249 327 N C -1.815 173.550 175.510 -0.242 0.000 1.033 327 N CA -2.631 50.368 53.050 -0.083 0.000 0.944 327 N CB 1.120 39.666 38.487 0.100 0.000 1.113 327 N HN 0.499 nan 8.380 nan 0.000 0.502 328 P HA -0.014 nan 4.420 nan 0.000 0.233 328 P C -0.366 176.690 177.300 -0.406 0.000 1.167 328 P CA 0.734 63.390 63.100 -0.739 0.000 0.770 328 P CB 0.615 31.374 31.700 -1.569 0.000 0.837 329 E N 0.004 120.060 120.200 -0.240 0.000 2.312 329 E HA 0.143 4.491 4.350 -0.003 0.000 0.259 329 E C 0.307 176.896 176.600 -0.018 0.000 1.122 329 E CA -0.381 55.932 56.400 -0.145 0.000 0.922 329 E CB 0.362 29.987 29.700 -0.126 0.000 1.109 329 E HN -0.118 nan 8.360 nan 0.000 0.442 330 N N -0.959 117.716 118.700 -0.042 0.000 2.171 330 N HA 0.172 4.910 4.740 -0.003 0.000 0.212 330 N C -0.635 174.779 175.510 -0.161 0.000 1.184 330 N CA 0.106 53.187 53.050 0.051 0.000 0.888 330 N CB 1.189 39.690 38.487 0.024 0.000 1.038 330 N HN 0.493 nan 8.380 nan 0.000 0.517 331 G N -1.186 107.412 108.800 -0.336 0.000 2.548 331 G HA2 0.471 4.429 3.960 -0.003 0.000 0.301 331 G HA3 0.471 4.429 3.960 -0.003 0.000 0.301 331 G C -1.834 172.740 174.900 -0.543 0.000 1.349 331 G CA -0.728 44.063 45.100 -0.515 0.000 0.792 331 G HN 0.015 nan 8.290 nan 0.000 0.481 332 F N -0.187 119.783 119.950 0.034 0.000 2.493 332 F HA 0.529 5.054 4.527 -0.003 0.000 0.329 332 F C -0.694 175.178 175.800 0.121 0.000 1.126 332 F CA -0.647 57.404 58.000 0.085 0.000 0.937 332 F CB 2.546 41.635 39.000 0.150 0.000 1.146 332 F HN 0.314 nan 8.300 nan 0.000 0.442 333 F N 3.240 123.207 119.950 0.030 0.000 2.344 333 F HA 0.595 5.121 4.527 -0.003 0.000 0.344 333 F C 0.417 176.029 175.800 -0.313 0.000 1.140 333 F CA -0.896 57.017 58.000 -0.144 0.000 1.256 333 F CB -0.037 38.896 39.000 -0.112 0.000 1.573 333 F HN 0.449 nan 8.300 nan 0.000 0.547 334 G N 2.450 110.699 108.800 -0.918 0.000 2.400 334 G HA2 0.436 4.395 3.960 -0.003 0.000 0.301 334 G HA3 0.436 4.395 3.960 -0.003 0.000 0.301 334 G C -0.880 173.261 174.900 -1.265 0.000 1.154 334 G CA -0.613 43.776 45.100 -1.185 0.000 0.852 334 G HN 0.239 nan 8.290 nan 0.000 0.511 335 V N 1.909 121.417 119.914 -0.676 0.000 2.485 335 V HA 0.217 4.335 4.120 -0.003 0.000 0.287 335 V C 1.461 177.227 176.094 -0.547 0.000 1.022 335 V CA 0.751 62.748 62.300 -0.507 0.000 1.067 335 V CB 0.789 32.458 31.823 -0.257 0.000 0.967 335 V HN 0.981 nan 8.190 nan 0.000 0.479 336 A N 7.886 130.346 122.820 -0.600 0.000 1.874 336 A HA 0.183 4.502 4.320 -0.003 0.000 0.214 336 A C -1.338 175.564 177.584 -1.136 0.000 1.189 336 A CA 0.525 52.045 52.037 -0.863 0.000 0.615 336 A CB -0.972 17.375 19.000 -1.089 0.000 0.830 336 A HN 0.704 nan 8.150 nan 0.000 0.443 337 P HA 0.274 nan 4.420 nan 0.000 0.266 337 P C 0.846 178.019 177.300 -0.212 0.000 1.195 337 P CA 1.889 64.732 63.100 -0.428 0.000 0.768 337 P CB 0.566 32.161 31.700 -0.176 0.000 0.838 338 G N 1.465 110.272 108.800 0.011 0.000 2.199 338 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.254 338 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.254 338 G C 0.216 175.155 174.900 0.065 0.000 0.982 338 G CA 0.077 45.209 45.100 0.053 0.000 0.632 338 G HN 0.582 nan 8.290 nan 0.000 0.529 339 T N 1.861 116.463 114.554 0.081 0.000 2.737 339 T HA 0.598 4.947 4.350 -0.003 0.000 0.296 339 T C 0.411 175.298 174.700 0.313 0.000 0.922 339 T CA 0.677 62.883 62.100 0.176 0.000 1.079 339 T CB 1.354 70.301 68.868 0.131 0.000 0.892 339 T HN 1.355 nan 8.240 nan 0.000 0.514 340 S N 1.706 117.451 115.700 0.074 0.000 2.705 340 S HA 0.458 4.926 4.470 -0.003 0.000 0.280 340 S C 1.041 175.599 174.600 -0.070 0.000 1.174 340 S CA -0.860 57.340 58.200 0.001 0.000 0.823 340 S CB 0.827 63.991 63.200 -0.061 0.000 1.162 340 S HN 0.174 nan 8.310 nan 0.000 0.487 341 V N 1.905 121.768 119.914 -0.084 0.000 2.392 341 V HA -0.169 3.949 4.120 -0.003 0.000 0.249 341 V C 2.539 178.554 176.094 -0.131 0.000 1.059 341 V CA 2.158 64.403 62.300 -0.092 0.000 1.051 341 V CB -0.987 30.790 31.823 -0.077 0.000 0.658 341 V HN 0.828 nan 8.190 nan 0.000 0.455 342 K N 0.238 120.536 120.400 -0.170 0.000 2.031 342 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 342 K C 2.259 178.630 176.600 -0.382 0.000 1.049 342 K CA 1.867 58.016 56.287 -0.230 0.000 0.939 342 K CB -0.486 31.876 32.500 -0.229 0.000 0.717 342 K HN 0.688 nan 8.250 nan 0.000 0.438 343 T N -1.484 112.771 114.554 -0.498 0.000 3.023 343 T HA -0.025 4.323 4.350 -0.003 0.000 0.266 343 T C 0.822 175.334 174.700 -0.314 0.000 1.093 343 T CA 0.629 62.256 62.100 -0.790 0.000 1.129 343 T CB 0.093 68.488 68.868 -0.787 0.000 0.899 343 T HN -0.037 nan 8.240 nan 0.000 0.491 344 N N 0.957 119.549 118.700 -0.179 0.000 2.926 344 N HA 0.201 4.939 4.740 -0.003 0.000 0.201 344 N C -2.589 172.869 175.510 -0.088 0.000 1.419 344 N CA -1.237 51.757 53.050 -0.093 0.000 0.838 344 N CB 1.367 39.825 38.487 -0.049 0.000 1.534 344 N HN 0.028 nan 8.380 nan 0.000 0.569 345 P HA -0.078 nan 4.420 nan 0.000 0.218 345 P C 0.797 178.050 177.300 -0.078 0.000 1.149 345 P CA 0.997 64.050 63.100 -0.078 0.000 0.817 345 P CB 0.574 32.232 31.700 -0.071 0.000 0.785 346 N N 0.378 119.029 118.700 -0.082 0.000 2.188 346 N HA -0.082 4.657 4.740 -0.003 0.000 0.184 346 N C 1.968 177.400 175.510 -0.130 0.000 1.018 346 N CA 1.414 54.409 53.050 -0.093 0.000 0.858 346 N CB -0.833 37.601 38.487 -0.088 0.000 0.989 346 N HN 0.120 nan 8.380 nan 0.000 0.426 347 A N 1.881 124.611 122.820 -0.150 0.000 1.877 347 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 347 A C 2.159 179.597 177.584 -0.244 0.000 1.186 347 A CA 0.875 52.777 52.037 -0.225 0.000 0.620 347 A CB -0.466 18.426 19.000 -0.179 0.000 0.822 347 A HN 0.101 nan 8.150 nan 0.000 0.443 348 I N -0.067 120.417 120.570 -0.145 0.000 2.208 348 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 348 I C 2.281 178.333 176.117 -0.109 0.000 1.097 348 I CA 1.884 63.123 61.300 -0.102 0.000 1.363 348 I CB -1.190 36.776 38.000 -0.057 0.000 1.051 348 I HN 0.380 nan 8.210 nan 0.000 0.413 349 K N 0.151 120.494 120.400 -0.095 0.000 2.097 349 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 349 K C 2.057 178.606 176.600 -0.085 0.000 1.050 349 K CA 1.695 57.939 56.287 -0.072 0.000 0.938 349 K CB -0.260 32.206 32.500 -0.056 0.000 0.718 349 K HN 0.276 nan 8.250 nan 0.000 0.442 350 T N 2.125 116.609 114.554 -0.116 0.000 2.699 350 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 350 T C 1.642 176.262 174.700 -0.132 0.000 1.036 350 T CA 1.566 63.602 62.100 -0.107 0.000 1.147 350 T CB -0.289 68.517 68.868 -0.103 0.000 0.862 350 T HN 0.399 nan 8.240 nan 0.000 0.446 351 I N -0.929 119.517 120.570 -0.206 0.000 3.806 351 I HA 0.234 4.403 4.170 -0.003 0.000 0.321 351 I C 1.545 177.595 176.117 -0.111 0.000 1.315 351 I CA 0.012 61.192 61.300 -0.201 0.000 1.148 351 I CB -0.188 37.629 38.000 -0.305 0.000 1.028 351 I HN -0.063 nan 8.210 nan 0.000 0.415 352 Q N 2.894 122.631 119.800 -0.104 0.000 2.369 352 Q HA 0.052 4.390 4.340 -0.003 0.000 0.206 352 Q C 0.157 176.141 176.000 -0.027 0.000 0.963 352 Q CA 0.916 56.661 55.803 -0.096 0.000 0.894 352 Q CB 0.054 28.778 28.738 -0.023 0.000 0.965 352 Q HN 0.789 nan 8.270 nan 0.000 0.475 353 K N -1.598 118.800 120.400 -0.003 0.000 2.579 353 K HA 0.332 4.650 4.320 -0.003 0.000 0.284 353 K C -0.536 176.097 176.600 0.056 0.000 0.990 353 K CA -0.871 55.449 56.287 0.056 0.000 0.880 353 K CB 0.830 33.368 32.500 0.063 0.000 1.488 353 K HN -0.282 nan 8.250 nan 0.000 0.425 354 N N -0.179 118.586 118.700 0.109 0.000 2.721 354 N HA -0.137 4.601 4.740 -0.003 0.000 0.249 354 N C -1.251 174.309 175.510 0.084 0.000 1.072 354 N CA 1.508 54.630 53.050 0.120 0.000 0.710 354 N CB -1.284 37.246 38.487 0.073 0.000 0.993 354 N HN 0.748 nan 8.380 nan 0.000 0.547 355 T N 0.654 115.263 114.554 0.093 0.000 2.863 355 T HA 0.651 5.000 4.350 -0.003 0.000 0.285 355 T C 0.723 175.441 174.700 0.030 0.000 1.009 355 T CA -0.503 61.569 62.100 -0.047 0.000 0.989 355 T CB 1.935 70.640 68.868 -0.272 0.000 1.004 355 T HN 0.058 nan 8.240 nan 0.000 0.455 356 I N 3.022 123.571 120.570 -0.035 0.000 2.359 356 I HA 0.454 4.623 4.170 -0.003 0.000 0.294 356 I C -0.808 175.273 176.117 -0.061 0.000 0.987 356 I CA -0.578 60.779 61.300 0.094 0.000 1.225 356 I CB 0.827 38.880 38.000 0.087 0.000 1.366 356 I HN 0.487 nan 8.210 nan 0.000 0.466 357 F N 3.021 123.119 119.950 0.246 0.000 2.492 357 F HA 0.547 5.073 4.527 -0.003 0.000 0.327 357 F C 0.326 176.250 175.800 0.207 0.000 1.079 357 F CA -0.526 57.599 58.000 0.208 0.000 0.967 357 F CB 2.143 41.285 39.000 0.236 0.000 1.169 357 F HN 0.212 nan 8.300 nan 0.000 0.472 358 T N 2.487 117.223 114.554 0.304 0.000 2.937 358 T HA 0.253 4.601 4.350 -0.003 0.000 0.297 358 T C -0.444 174.338 174.700 0.138 0.000 0.991 358 T CA -0.775 61.442 62.100 0.196 0.000 0.990 358 T CB 0.809 69.738 68.868 0.101 0.000 0.991 358 T HN 0.629 nan 8.240 nan 0.000 0.440 359 N N 0.125 118.922 118.700 0.163 0.000 2.800 359 N HA -0.143 4.595 4.740 -0.003 0.000 0.250 359 N C 0.229 175.846 175.510 0.178 0.000 1.078 359 N CA 1.233 54.393 53.050 0.183 0.000 0.804 359 N CB -1.823 36.644 38.487 -0.033 0.000 1.135 359 N HN 0.680 nan 8.380 nan 0.000 0.565 360 V N -2.920 117.132 119.914 0.229 0.000 3.295 360 V HA 0.897 5.016 4.120 -0.003 0.000 0.308 360 V C 0.967 177.207 176.094 0.243 0.000 1.068 360 V CA -0.364 62.090 62.300 0.256 0.000 1.062 360 V CB 1.469 33.520 31.823 0.379 0.000 1.162 360 V HN 0.277 nan 8.190 nan 0.000 0.456 361 A N 0.722 123.658 122.820 0.193 0.000 2.264 361 A HA 0.689 5.007 4.320 -0.003 0.000 0.304 361 A C -0.055 177.576 177.584 0.078 0.000 1.100 361 A CA -0.530 51.574 52.037 0.111 0.000 0.839 361 A CB 0.779 19.779 19.000 0.000 0.000 1.121 361 A HN 1.068 nan 8.150 nan 0.000 0.496 362 E N 0.243 120.467 120.200 0.039 0.000 2.224 362 E HA 0.461 4.809 4.350 -0.003 0.000 0.265 362 E C -0.282 176.294 176.600 -0.040 0.000 0.878 362 E CA -0.566 55.839 56.400 0.008 0.000 0.759 362 E CB 1.253 30.970 29.700 0.028 0.000 1.164 362 E HN 0.788 nan 8.360 nan 0.000 0.414 363 T N 0.896 115.406 114.554 -0.074 0.000 2.828 363 T HA 0.065 4.414 4.350 -0.003 0.000 0.290 363 T C 1.410 176.054 174.700 -0.094 0.000 1.019 363 T CA -0.013 62.016 62.100 -0.119 0.000 1.031 363 T CB 1.400 70.180 68.868 -0.147 0.000 1.001 363 T HN 0.487 nan 8.240 nan 0.000 0.531 364 S N 0.224 115.869 115.700 -0.092 0.000 2.419 364 S HA -0.145 4.324 4.470 -0.003 0.000 0.233 364 S C 1.179 175.729 174.600 -0.084 0.000 1.016 364 S CA 0.935 59.092 58.200 -0.072 0.000 0.974 364 S CB -0.736 62.428 63.200 -0.061 0.000 0.786 364 S HN 0.901 nan 8.310 nan 0.000 0.492 365 D N 0.491 120.827 120.400 -0.107 0.000 2.325 365 D HA 0.287 4.926 4.640 -0.003 0.000 0.234 365 D C 1.218 177.416 176.300 -0.170 0.000 1.122 365 D CA 0.345 54.269 54.000 -0.126 0.000 0.850 365 D CB -0.735 39.986 40.800 -0.132 0.000 0.921 365 D HN 0.579 nan 8.370 nan 0.000 0.513 366 G N -0.978 107.730 108.800 -0.153 0.000 2.137 366 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.237 366 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.237 366 G C 0.539 175.284 174.900 -0.258 0.000 1.002 366 G CA -0.069 44.924 45.100 -0.178 0.000 0.702 366 G HN 0.801 nan 8.290 nan 0.000 0.515 367 G N -1.506 107.154 108.800 -0.234 0.000 2.557 367 G HA2 0.884 4.842 3.960 -0.003 0.000 0.302 367 G HA3 0.884 4.842 3.960 -0.003 0.000 0.302 367 G C 0.335 175.222 174.900 -0.020 0.000 1.311 367 G CA 0.171 45.139 45.100 -0.220 0.000 1.030 367 G HN 1.491 nan 8.290 nan 0.000 0.509 368 V N -3.009 116.919 119.914 0.023 0.000 2.975 368 V HA 0.840 4.959 4.120 -0.003 0.000 0.318 368 V C -0.925 175.053 176.094 -0.194 0.000 1.077 368 V CA -1.127 61.075 62.300 -0.164 0.000 1.000 368 V CB 1.581 33.110 31.823 -0.490 0.000 1.066 368 V HN 0.677 nan 8.190 nan 0.000 0.452 369 Y N 1.483 121.564 120.300 -0.366 0.000 2.597 369 Y HA 0.798 5.347 4.550 -0.003 0.000 0.340 369 Y C -1.475 174.268 175.900 -0.261 0.000 1.097 369 Y CA -1.055 56.756 58.100 -0.481 0.000 1.037 369 Y CB 2.303 40.584 38.460 -0.299 0.000 1.305 369 Y HN 1.105 nan 8.280 nan 0.000 0.463 370 W N 0.819 121.862 121.300 -0.429 0.000 3.161 370 W HA 0.563 5.221 4.660 -0.003 0.000 0.314 370 W C -1.539 174.797 176.519 -0.304 0.000 1.245 370 W CA -1.138 56.047 57.345 -0.267 0.000 1.191 370 W CB 0.073 29.435 29.460 -0.162 0.000 1.392 370 W HN 0.390 nan 8.180 nan 0.000 0.568 371 E N 1.246 121.516 120.200 0.116 0.000 2.608 371 E HA 0.351 4.699 4.350 -0.003 0.000 0.259 371 E C 1.259 177.960 176.600 0.168 0.000 0.951 371 E CA 2.790 59.247 56.400 0.095 0.000 0.945 371 E CB 0.050 29.800 29.700 0.082 0.000 0.916 371 E HN 1.262 nan 8.360 nan 0.000 0.477 372 G N 3.065 111.910 108.800 0.075 0.000 2.162 372 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.260 372 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.260 372 G C 0.866 175.793 174.900 0.044 0.000 0.976 372 G CA 0.321 45.467 45.100 0.077 0.000 0.655 372 G HN 0.629 nan 8.290 nan 0.000 0.533 373 I N 0.204 120.696 120.570 -0.131 0.000 2.614 373 I HA 0.068 4.237 4.170 -0.003 0.000 0.258 373 I C 1.156 177.128 176.117 -0.241 0.000 1.189 373 I CA 1.414 62.522 61.300 -0.320 0.000 1.462 373 I CB -0.003 37.328 38.000 -1.115 0.000 1.092 373 I HN 0.240 nan 8.210 nan 0.000 0.442 374 D N 2.640 122.926 120.400 -0.190 0.000 2.746 374 D HA -0.258 4.380 4.640 -0.003 0.000 0.241 374 D C -0.239 176.001 176.300 -0.099 0.000 1.140 374 D CA 0.860 54.800 54.000 -0.099 0.000 0.707 374 D CB -0.967 39.788 40.800 -0.075 0.000 1.034 374 D HN 0.665 nan 8.370 nan 0.000 0.423 375 E N 0.605 120.749 120.200 -0.094 0.000 2.432 375 E HA 0.336 4.685 4.350 -0.003 0.000 0.272 375 E C -2.484 174.158 176.600 0.070 0.000 0.937 375 E CA -1.747 54.629 56.400 -0.039 0.000 0.812 375 E CB 1.119 30.765 29.700 -0.089 0.000 1.377 375 E HN 0.044 nan 8.360 nan 0.000 0.399 376 P HA -0.063 nan 4.420 nan 0.000 0.264 376 P C -0.721 176.607 177.300 0.046 0.000 1.179 376 P CA 0.422 63.556 63.100 0.058 0.000 0.763 376 P CB 0.492 32.206 31.700 0.023 0.000 0.806 377 L N 1.806 123.043 121.223 0.024 0.000 2.375 377 L HA 0.459 4.797 4.340 -0.003 0.000 0.271 377 L C 0.894 177.745 176.870 -0.031 0.000 1.107 377 L CA -0.859 53.961 54.840 -0.032 0.000 0.806 377 L CB 0.715 42.716 42.059 -0.097 0.000 1.146 377 L HN 0.405 nan 8.230 nan 0.000 0.447 378 A N 1.660 124.455 122.820 -0.042 0.000 2.386 378 A HA 0.331 4.649 4.320 -0.003 0.000 0.248 378 A C 0.463 178.023 177.584 -0.040 0.000 1.082 378 A CA -0.306 51.709 52.037 -0.038 0.000 0.789 378 A CB 0.296 19.270 19.000 -0.043 0.000 1.025 378 A HN 0.800 nan 8.150 nan 0.000 0.490 379 S N 1.044 116.725 115.700 -0.032 0.000 2.642 379 S HA 0.340 4.808 4.470 -0.003 0.000 0.308 379 S C 1.290 175.868 174.600 -0.036 0.000 1.255 379 S CA 0.429 58.611 58.200 -0.030 0.000 1.057 379 S CB -0.129 63.056 63.200 -0.025 0.000 0.785 379 S HN 2.632 nan 8.310 nan 0.000 0.500 380 G N 1.681 110.460 108.800 -0.036 0.000 2.212 380 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.266 380 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.266 380 G C 0.148 175.019 174.900 -0.048 0.000 0.978 380 G CA 0.086 45.163 45.100 -0.038 0.000 0.632 380 G HN 1.304 nan 8.290 nan 0.000 0.537 381 V N 2.406 122.284 119.914 -0.060 0.000 2.530 381 V HA 0.599 4.717 4.120 -0.003 0.000 0.282 381 V C 1.019 177.062 176.094 -0.085 0.000 1.048 381 V CA 0.532 62.785 62.300 -0.078 0.000 0.997 381 V CB 1.209 32.973 31.823 -0.099 0.000 0.987 381 V HN 0.705 nan 8.190 nan 0.000 0.477 382 T N 3.088 117.596 114.554 -0.077 0.000 2.927 382 T HA 0.799 5.147 4.350 -0.003 0.000 0.286 382 T C -0.575 174.079 174.700 -0.076 0.000 1.040 382 T CA -0.787 61.276 62.100 -0.061 0.000 1.010 382 T CB 1.851 70.703 68.868 -0.028 0.000 1.177 382 T HN 0.287 nan 8.240 nan 0.000 0.546 383 I N 0.968 121.524 120.570 -0.023 0.000 2.433 383 I HA 0.388 4.556 4.170 -0.003 0.000 0.292 383 I C -0.176 175.981 176.117 0.067 0.000 1.001 383 I CA -0.722 60.561 61.300 -0.029 0.000 1.119 383 I CB 2.275 40.252 38.000 -0.039 0.000 1.289 383 I HN 0.665 nan 8.210 nan 0.000 0.438 384 T N 4.308 118.880 114.554 0.029 0.000 2.771 384 T HA 0.308 4.656 4.350 -0.003 0.000 0.281 384 T C 0.240 174.974 174.700 0.056 0.000 0.982 384 T CA -0.617 61.520 62.100 0.062 0.000 0.978 384 T CB 1.280 70.171 68.868 0.038 0.000 0.930 384 T HN 0.747 nan 8.240 nan 0.000 0.447 385 S N 3.534 119.286 115.700 0.088 0.000 2.641 385 S HA 0.180 4.648 4.470 -0.003 0.000 0.261 385 S C 1.499 176.153 174.600 0.091 0.000 1.257 385 S CA -0.899 57.330 58.200 0.048 0.000 0.983 385 S CB 0.339 63.596 63.200 0.094 0.000 0.990 385 S HN 0.925 nan 8.310 nan 0.000 0.572 386 W N 0.833 122.136 121.300 0.004 0.000 2.611 386 W HA 0.107 4.765 4.660 -0.003 0.000 0.251 386 W C 0.408 176.951 176.519 0.040 0.000 1.265 386 W CA 0.540 57.905 57.345 0.033 0.000 1.295 386 W CB -0.671 28.819 29.460 0.051 0.000 1.129 386 W HN 0.690 nan 8.180 nan 0.000 0.630 387 K N 0.898 120.911 120.400 -0.645 0.000 2.410 387 K HA 0.006 4.324 4.320 -0.003 0.000 0.200 387 K C 0.302 176.754 176.600 -0.248 0.000 1.023 387 K CA -0.226 55.693 56.287 -0.613 0.000 1.149 387 K CB -0.671 31.429 32.500 -0.667 0.000 0.859 387 K HN -0.067 nan 8.250 nan 0.000 0.514 388 N N 1.681 120.310 118.700 -0.117 0.000 2.780 388 N HA -0.126 4.612 4.740 -0.003 0.000 0.248 388 N C -1.342 174.154 175.510 -0.024 0.000 1.102 388 N CA 0.852 53.878 53.050 -0.041 0.000 0.697 388 N CB -0.741 37.724 38.487 -0.036 0.000 1.028 388 N HN 0.473 nan 8.380 nan 0.000 0.554 389 K N 0.171 120.569 120.400 -0.003 0.000 2.435 389 K HA 0.324 4.643 4.320 -0.003 0.000 0.251 389 K C -0.245 176.406 176.600 0.085 0.000 0.954 389 K CA -0.799 55.503 56.287 0.026 0.000 0.820 389 K CB 1.827 34.338 32.500 0.020 0.000 1.292 389 K HN 0.059 nan 8.250 nan 0.000 0.436 390 E N 1.147 121.389 120.200 0.070 0.000 2.414 390 E HA 0.020 4.369 4.350 -0.003 0.000 0.263 390 E C -1.511 175.185 176.600 0.160 0.000 1.000 390 E CA 0.263 56.720 56.400 0.094 0.000 0.914 390 E CB 0.516 30.239 29.700 0.039 0.000 0.948 390 E HN 0.402 nan 8.360 nan 0.000 0.444 391 W N 3.474 124.763 121.300 -0.019 0.000 2.950 391 W HA 0.571 5.229 4.660 -0.003 0.000 0.340 391 W C -1.154 175.359 176.519 -0.010 0.000 1.139 391 W CA -0.498 56.845 57.345 -0.002 0.000 1.188 391 W CB 1.639 31.114 29.460 0.026 0.000 1.426 391 W HN 0.525 nan 8.180 nan 0.000 0.531 392 S N 1.647 116.697 115.700 -1.083 0.000 2.607 392 S HA 0.367 4.835 4.470 -0.003 0.000 0.273 392 S C 0.224 173.762 174.600 -1.770 0.000 1.148 392 S CA -0.109 57.476 58.200 -1.026 0.000 0.833 392 S CB 1.251 64.164 63.200 -0.478 0.000 1.130 392 S HN 0.503 nan 8.310 nan 0.000 0.470 393 S N 1.467 116.576 115.700 -0.985 0.000 2.440 393 S HA -0.080 4.388 4.470 -0.003 0.000 0.238 393 S C 1.253 175.612 174.600 -0.401 0.000 1.010 393 S CA 1.375 59.246 58.200 -0.548 0.000 0.972 393 S CB -0.468 62.668 63.200 -0.108 0.000 0.774 393 S HN 0.791 nan 8.310 nan 0.000 0.501 394 E N 0.959 120.918 120.200 -0.403 0.000 2.358 394 E HA -0.069 4.280 4.350 -0.003 0.000 0.195 394 E C 0.809 177.279 176.600 -0.216 0.000 1.010 394 E CA 0.633 56.891 56.400 -0.236 0.000 0.856 394 E CB -0.072 29.518 29.700 -0.183 0.000 0.795 394 E HN 0.480 nan 8.360 nan 0.000 0.504 395 D N 0.134 120.341 120.400 -0.323 0.000 2.350 395 D HA -0.050 4.588 4.640 -0.003 0.000 0.216 395 D C 1.297 177.551 176.300 -0.077 0.000 0.968 395 D CA 0.994 54.870 54.000 -0.206 0.000 0.894 395 D CB -0.132 40.510 40.800 -0.263 0.000 0.909 395 D HN 0.287 nan 8.370 nan 0.000 0.520 396 G N 1.336 110.110 108.800 -0.044 0.000 2.198 396 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.260 396 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.260 396 G C -0.044 174.914 174.900 0.098 0.000 1.025 396 G CA 0.643 45.761 45.100 0.030 0.000 0.769 396 G HN 0.550 nan 8.290 nan 0.000 0.507 397 E N -0.717 119.595 120.200 0.187 0.000 2.390 397 E HA 0.657 5.005 4.350 -0.003 0.000 0.277 397 E C -3.089 173.798 176.600 0.479 0.000 0.939 397 E CA -2.370 54.194 56.400 0.274 0.000 0.769 397 E CB 2.465 32.315 29.700 0.249 0.000 1.251 397 E HN 0.093 nan 8.360 nan 0.000 0.450 398 P HA 0.025 nan 4.420 nan 0.000 0.274 398 P C 1.095 178.525 177.300 0.216 0.000 1.231 398 P CA -0.386 62.898 63.100 0.306 0.000 0.790 398 P CB 0.880 32.646 31.700 0.109 0.000 0.951 399 C N 0.035 119.131 119.300 -0.340 0.000 2.468 399 C HA 0.463 4.921 4.460 -0.003 0.000 0.277 399 C C 1.106 176.061 174.990 -0.059 0.000 1.400 399 C CA 0.257 58.772 59.018 -0.838 0.000 1.770 399 C CB -1.361 25.372 27.740 -1.678 0.000 1.905 399 C HN 0.628 nan 8.230 nan 0.000 0.519 400 A N 0.094 122.909 122.820 -0.009 0.000 2.374 400 A HA 0.573 4.892 4.320 -0.003 0.000 0.317 400 A C -0.417 176.962 177.584 -0.342 0.000 1.094 400 A CA -0.355 51.674 52.037 -0.014 0.000 0.765 400 A CB 0.157 19.196 19.000 0.064 0.000 1.268 400 A HN 0.578 nan 8.150 nan 0.000 0.438 401 H N 2.073 120.581 119.070 -0.937 0.000 2.815 401 H HA 0.106 4.660 4.556 -0.003 0.000 0.350 401 H C -1.843 173.169 175.328 -0.526 0.000 1.080 401 H CA -0.829 54.524 56.048 -1.158 0.000 1.433 401 H CB 1.283 30.021 29.762 -1.707 0.000 1.432 401 H HN 0.263 nan 8.280 nan 0.000 0.592 402 P HA -0.100 nan 4.420 nan 0.000 0.222 402 P C 0.767 177.951 177.300 -0.193 0.000 1.147 402 P CA 1.158 64.037 63.100 -0.368 0.000 0.790 402 P CB 0.292 31.776 31.700 -0.360 0.000 0.780 403 N N -0.848 117.855 118.700 0.005 0.000 2.268 403 N HA 0.001 4.740 4.740 -0.003 0.000 0.204 403 N C -0.262 175.229 175.510 -0.032 0.000 1.124 403 N CA -0.141 52.921 53.050 0.020 0.000 0.838 403 N CB -0.325 38.185 38.487 0.038 0.000 0.994 403 N HN -0.007 nan 8.380 nan 0.000 0.489 404 S N -0.263 115.384 115.700 -0.088 0.000 2.576 404 S HA 0.286 4.755 4.470 -0.003 0.000 0.272 404 S C 0.188 174.633 174.600 -0.258 0.000 1.352 404 S CA -0.295 57.827 58.200 -0.130 0.000 1.021 404 S CB 1.171 64.304 63.200 -0.112 0.000 0.887 404 S HN 0.111 nan 8.310 nan 0.000 0.542 405 R N 0.383 120.718 120.500 -0.274 0.000 2.808 405 R HA 0.563 4.901 4.340 -0.003 0.000 0.272 405 R C -1.185 174.907 176.300 -0.345 0.000 0.995 405 R CA -0.677 55.087 56.100 -0.559 0.000 0.917 405 R CB 1.413 31.159 30.300 -0.922 0.000 1.217 405 R HN 0.782 nan 8.270 nan 0.000 0.471 406 F N -1.462 118.239 119.950 -0.416 0.000 2.538 406 F HA 0.708 5.234 4.527 -0.003 0.000 0.325 406 F C -0.387 175.182 175.800 -0.384 0.000 1.066 406 F CA -1.621 56.087 58.000 -0.486 0.000 0.946 406 F CB 1.295 39.981 39.000 -0.522 0.000 1.199 406 F HN 0.360 nan 8.300 nan 0.000 0.473 407 C N 2.874 122.140 119.300 -0.056 0.000 2.407 407 C HA 0.786 5.244 4.460 -0.003 0.000 0.328 407 C C -0.752 174.256 174.990 0.031 0.000 1.137 407 C CA 0.120 59.186 59.018 0.079 0.000 1.390 407 C CB -0.076 27.736 27.740 0.119 0.000 1.989 407 C HN 1.138 nan 8.230 nan 0.000 0.432 408 T N 6.735 121.349 114.554 0.099 0.000 2.912 408 T HA 0.618 4.966 4.350 -0.003 0.000 0.299 408 T C -2.991 171.687 174.700 -0.036 0.000 1.052 408 T CA -1.039 61.076 62.100 0.024 0.000 0.996 408 T CB 1.825 70.711 68.868 0.030 0.000 1.070 408 T HN 0.482 nan 8.240 nan 0.000 0.465 409 P HA 0.167 nan 4.420 nan 0.000 0.262 409 P C 0.231 177.369 177.300 -0.270 0.000 1.182 409 P CA 0.071 63.088 63.100 -0.138 0.000 0.761 409 P CB 0.412 32.072 31.700 -0.066 0.000 0.795 410 A N 3.794 126.285 122.820 -0.550 0.000 1.933 410 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 410 A C 2.089 179.310 177.584 -0.605 0.000 1.175 410 A CA 2.027 53.492 52.037 -0.954 0.000 0.628 410 A CB -1.502 16.607 19.000 -1.484 0.000 0.814 410 A HN 0.578 nan 8.150 nan 0.000 0.444 411 S N -0.601 114.875 115.700 -0.374 0.000 2.500 411 S HA -0.195 4.274 4.470 -0.003 0.000 0.239 411 S C 1.560 176.111 174.600 -0.083 0.000 0.989 411 S CA 1.356 59.473 58.200 -0.138 0.000 0.951 411 S CB -0.413 62.835 63.200 0.081 0.000 0.759 411 S HN 0.700 nan 8.310 nan 0.000 0.523 412 Q N -0.203 119.550 119.800 -0.078 0.000 2.403 412 Q HA 0.214 4.552 4.340 -0.003 0.000 0.203 412 Q C 0.467 176.455 176.000 -0.019 0.000 0.932 412 Q CA -0.116 55.668 55.803 -0.031 0.000 0.945 412 Q CB 0.130 28.854 28.738 -0.023 0.000 1.045 412 Q HN 0.662 nan 8.270 nan 0.000 0.511 413 C N 2.525 121.819 119.300 -0.010 0.000 2.576 413 C HA 0.175 4.634 4.460 -0.003 0.000 0.401 413 C C -1.011 173.963 174.990 -0.027 0.000 1.314 413 C CA -1.793 57.227 59.018 0.003 0.000 1.855 413 C CB 0.508 28.284 27.740 0.059 0.000 2.537 413 C HN 0.346 nan 8.230 nan 0.000 0.578 414 P HA -0.023 nan 4.420 nan 0.000 0.233 414 P C 0.516 177.809 177.300 -0.012 0.000 1.167 414 P CA 1.266 64.355 63.100 -0.018 0.000 0.770 414 P CB -0.173 31.513 31.700 -0.023 0.000 0.837 415 I N -4.021 116.537 120.570 -0.019 0.000 3.762 415 I HA 0.332 4.500 4.170 -0.003 0.000 0.333 415 I C 0.417 176.538 176.117 0.007 0.000 1.566 415 I CA -1.160 60.138 61.300 -0.003 0.000 1.129 415 I CB -0.309 37.687 38.000 -0.007 0.000 1.218 415 I HN -0.326 nan 8.210 nan 0.000 0.456 416 I N 2.449 123.010 120.570 -0.014 0.000 2.752 416 I HA -0.048 4.121 4.170 -0.003 0.000 0.289 416 I C 0.593 176.754 176.117 0.074 0.000 1.197 416 I CA 0.572 61.846 61.300 -0.045 0.000 1.432 416 I CB 0.210 38.070 38.000 -0.234 0.000 1.359 416 I HN 0.348 nan 8.210 nan 0.000 0.571 417 D N 4.916 125.411 120.400 0.158 0.000 2.423 417 D HA 0.226 4.864 4.640 -0.003 0.000 0.238 417 D C 0.969 177.459 176.300 0.315 0.000 1.142 417 D CA 0.714 54.863 54.000 0.249 0.000 0.884 417 D CB 1.170 42.176 40.800 0.344 0.000 1.199 417 D HN 0.675 nan 8.370 nan 0.000 0.438 418 A N 2.935 125.899 122.820 0.240 0.000 2.119 418 A HA 0.114 4.432 4.320 -0.003 0.000 0.217 418 A C 1.673 179.371 177.584 0.189 0.000 1.153 418 A CA 1.263 53.423 52.037 0.205 0.000 0.692 418 A CB -0.252 18.828 19.000 0.134 0.000 0.799 418 A HN 0.563 nan 8.150 nan 0.000 0.458 419 A N -0.493 122.456 122.820 0.214 0.000 2.460 419 A HA 0.257 4.575 4.320 -0.003 0.000 0.258 419 A C 1.455 179.087 177.584 0.079 0.000 1.300 419 A CA 0.206 52.303 52.037 0.101 0.000 0.913 419 A CB -0.862 18.168 19.000 0.049 0.000 1.031 419 A HN 0.924 nan 8.150 nan 0.000 0.512 420 W N 0.830 122.149 121.300 0.032 0.000 2.387 420 W HA -0.087 4.571 4.660 -0.002 0.000 0.272 420 W C -0.063 176.436 176.519 -0.032 0.000 1.224 420 W CA 1.439 58.791 57.345 0.012 0.000 1.210 420 W CB -0.347 29.137 29.460 0.041 0.000 1.125 420 W HN 0.537 nan 8.180 nan 0.000 0.572 421 E N 0.856 120.624 120.200 -0.720 0.000 2.693 421 E HA 0.097 4.446 4.350 -0.003 0.000 0.214 421 E C 0.011 176.380 176.600 -0.385 0.000 0.990 421 E CA -0.143 55.807 56.400 -0.749 0.000 1.047 421 E CB 0.537 29.643 29.700 -0.990 0.000 1.039 421 E HN -0.091 nan 8.360 nan 0.000 0.475 422 S N 3.669 119.222 115.700 -0.246 0.000 2.516 422 S HA 0.043 4.511 4.470 -0.003 0.000 0.282 422 S C -1.378 173.129 174.600 -0.154 0.000 1.286 422 S CA -0.870 57.231 58.200 -0.165 0.000 1.066 422 S CB 0.620 63.753 63.200 -0.112 0.000 0.884 422 S HN 0.180 nan 8.310 nan 0.000 0.491 423 P HA -0.093 nan 4.420 nan 0.000 0.233 423 P C 0.956 178.203 177.300 -0.089 0.000 1.167 423 P CA 0.689 63.721 63.100 -0.113 0.000 0.770 423 P CB 0.168 31.809 31.700 -0.098 0.000 0.837 424 E N 0.350 120.499 120.200 -0.084 0.000 2.489 424 E HA 0.140 4.488 4.350 -0.003 0.000 0.193 424 E C 0.915 177.469 176.600 -0.078 0.000 1.057 424 E CA 0.459 56.818 56.400 -0.069 0.000 0.866 424 E CB -0.757 28.910 29.700 -0.054 0.000 0.916 424 E HN 0.128 nan 8.360 nan 0.000 0.500 425 G N 0.779 109.519 108.800 -0.101 0.000 2.846 425 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.660 425 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.660 425 G C -0.114 174.679 174.900 -0.177 0.000 1.464 425 G CA -0.157 44.874 45.100 -0.115 0.000 0.891 425 G HN 0.706 nan 8.290 nan 0.000 0.552 426 V N -1.955 117.803 119.914 -0.261 0.000 2.667 426 V HA 0.890 5.008 4.120 -0.003 0.000 0.308 426 V C -1.986 173.949 176.094 -0.264 0.000 1.048 426 V CA -1.956 60.065 62.300 -0.465 0.000 0.928 426 V CB 2.220 33.330 31.823 -1.189 0.000 1.004 426 V HN 0.930 nan 8.190 nan 0.000 0.444 427 P HA 0.317 nan 4.420 nan 0.000 0.281 427 P C -0.648 176.706 177.300 0.088 0.000 1.286 427 P CA -0.074 63.016 63.100 -0.016 0.000 0.772 427 P CB 0.917 32.580 31.700 -0.061 0.000 0.862 428 I N 4.227 124.860 120.570 0.105 0.000 2.371 428 I HA 0.143 4.312 4.170 -0.003 0.000 0.290 428 I C 1.450 177.664 176.117 0.162 0.000 1.028 428 I CA 0.104 61.493 61.300 0.148 0.000 1.345 428 I CB 0.424 38.496 38.000 0.121 0.000 1.407 428 I HN 0.440 nan 8.210 nan 0.000 0.501 429 E N 3.649 123.947 120.200 0.163 0.000 2.447 429 E HA 0.240 4.589 4.350 -0.003 0.000 0.204 429 E C 0.711 177.409 176.600 0.164 0.000 0.977 429 E CA -0.091 56.394 56.400 0.141 0.000 0.950 429 E CB 1.157 30.906 29.700 0.080 0.000 0.975 429 E HN 0.789 nan 8.360 nan 0.000 0.496 430 G N 1.016 109.929 108.800 0.189 0.000 2.719 430 G HA2 0.593 4.552 3.960 -0.003 0.000 0.298 430 G HA3 0.593 4.552 3.960 -0.003 0.000 0.298 430 G C -1.207 173.804 174.900 0.185 0.000 1.411 430 G CA -0.582 44.666 45.100 0.246 0.000 0.991 430 G HN -0.054 nan 8.290 nan 0.000 0.509 431 I N 1.514 122.167 120.570 0.139 0.000 2.509 431 I HA 0.484 4.652 4.170 -0.003 0.000 0.293 431 I C -0.540 175.472 176.117 -0.176 0.000 1.020 431 I CA -0.851 60.426 61.300 -0.038 0.000 1.088 431 I CB 2.309 40.275 38.000 -0.057 0.000 1.267 431 I HN 0.212 nan 8.210 nan 0.000 0.430 432 I N 5.788 126.183 120.570 -0.292 0.000 2.418 432 I HA 0.411 4.580 4.170 -0.003 0.000 0.287 432 I C -0.802 175.075 176.117 -0.401 0.000 1.008 432 I CA -0.327 60.837 61.300 -0.226 0.000 1.104 432 I CB 1.253 39.209 38.000 -0.073 0.000 1.264 432 I HN 0.345 nan 8.210 nan 0.000 0.438 433 F N 3.213 123.120 119.950 -0.071 0.000 2.497 433 F HA 0.868 5.394 4.527 -0.003 0.000 0.331 433 F C 0.983 176.577 175.800 -0.343 0.000 1.060 433 F CA -0.330 57.597 58.000 -0.122 0.000 0.989 433 F CB 2.060 40.967 39.000 -0.154 0.000 1.245 433 F HN 0.497 nan 8.300 nan 0.000 0.486 434 G N -0.777 107.985 108.800 -0.064 0.000 2.664 434 G HA2 0.632 4.590 3.960 -0.003 0.000 0.303 434 G HA3 0.632 4.590 3.960 -0.003 0.000 0.303 434 G C -1.032 173.696 174.900 -0.287 0.000 1.243 434 G CA -0.249 44.516 45.100 -0.558 0.000 0.826 434 G HN 1.165 nan 8.290 nan 0.000 0.498 435 G N -1.419 107.158 108.800 -0.373 0.000 2.336 435 G HA2 0.441 4.399 3.960 -0.003 0.000 0.300 435 G HA3 0.441 4.399 3.960 -0.003 0.000 0.300 435 G C -1.544 173.304 174.900 -0.087 0.000 1.375 435 G CA -0.962 44.041 45.100 -0.162 0.000 0.885 435 G HN 0.575 nan 8.290 nan 0.000 0.599 436 R N 0.854 121.327 120.500 -0.045 0.000 2.235 436 R HA 0.490 4.828 4.340 -0.003 0.000 0.338 436 R C -0.392 175.916 176.300 0.013 0.000 1.087 436 R CA -0.562 55.536 56.100 -0.002 0.000 0.948 436 R CB 0.705 30.867 30.300 -0.230 0.000 1.099 436 R HN 0.160 nan 8.270 nan 0.000 0.483 437 R N 3.800 124.348 120.500 0.079 0.000 2.358 437 R HA 0.192 4.531 4.340 -0.003 0.000 0.309 437 R C -1.947 174.386 176.300 0.054 0.000 1.026 437 R CA -2.429 53.695 56.100 0.040 0.000 0.909 437 R CB 1.388 31.709 30.300 0.034 0.000 1.153 437 R HN 0.394 nan 8.270 nan 0.000 0.515 438 P HA -0.069 nan 4.420 nan 0.000 0.217 438 P C 0.112 177.396 177.300 -0.027 0.000 1.151 438 P CA 0.916 64.037 63.100 0.034 0.000 0.828 438 P CB 0.564 32.266 31.700 0.004 0.000 0.788 439 A N -1.753 121.027 122.820 -0.067 0.000 2.322 439 A HA 0.649 4.967 4.320 -0.003 0.000 0.327 439 A C 1.229 178.485 177.584 -0.547 0.000 1.134 439 A CA 0.013 51.924 52.037 -0.209 0.000 0.831 439 A CB 0.708 19.637 19.000 -0.119 0.000 1.288 439 A HN 0.250 nan 8.150 nan 0.000 0.472 440 G N -1.214 107.070 108.800 -0.859 0.000 2.377 440 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.250 440 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.250 440 G C 0.270 174.790 174.900 -0.632 0.000 1.039 440 G CA 0.573 44.724 45.100 -1.582 0.000 0.625 440 G HN 1.602 nan 8.290 nan 0.000 0.526 441 V N 3.082 122.817 119.914 -0.297 0.000 2.370 441 V HA 0.502 4.621 4.120 -0.003 0.000 0.283 441 V C -1.603 174.499 176.094 0.012 0.000 1.023 441 V CA -1.585 60.761 62.300 0.075 0.000 0.857 441 V CB 1.700 33.611 31.823 0.146 0.000 0.985 441 V HN 0.131 nan 8.190 nan 0.000 0.443 442 P HA 0.033 nan 4.420 nan 0.000 0.270 442 P C 0.862 177.995 177.300 -0.278 0.000 1.227 442 P CA -0.295 62.679 63.100 -0.210 0.000 0.788 442 P CB 0.641 32.283 31.700 -0.097 0.000 0.926 443 L N 2.424 123.224 121.223 -0.706 0.000 2.042 443 L HA -0.033 4.306 4.340 -0.003 0.000 0.210 443 L C 0.520 177.189 176.870 -0.335 0.000 1.076 443 L CA 2.068 56.539 54.840 -0.615 0.000 0.749 443 L CB -0.142 41.331 42.059 -0.977 0.000 0.893 443 L HN 0.211 nan 8.230 nan 0.000 0.432 444 V N -0.814 119.011 119.914 -0.148 0.000 2.969 444 V HA 0.456 4.575 4.120 -0.003 0.000 0.304 444 V C -1.701 174.579 176.094 0.310 0.000 1.192 444 V CA -0.597 61.739 62.300 0.061 0.000 0.962 444 V CB 1.928 33.773 31.823 0.037 0.000 1.045 444 V HN 0.362 nan 8.190 nan 0.000 0.428 445 Y N 2.406 122.885 120.300 0.299 0.000 2.625 445 Y HA 0.842 5.390 4.550 -0.003 0.000 0.338 445 Y C -0.847 175.389 175.900 0.560 0.000 1.123 445 Y CA -0.928 57.398 58.100 0.377 0.000 1.046 445 Y CB 1.620 40.215 38.460 0.224 0.000 1.299 445 Y HN 0.742 nan 8.280 nan 0.000 0.464 446 E N 1.858 122.493 120.200 0.725 0.000 2.227 446 E HA 0.766 5.114 4.350 -0.003 0.000 0.268 446 E C -0.998 175.860 176.600 0.430 0.000 0.907 446 E CA -1.207 55.485 56.400 0.486 0.000 0.786 446 E CB 1.953 31.990 29.700 0.561 0.000 1.191 446 E HN 1.030 nan 8.360 nan 0.000 0.411 447 A N 3.519 126.470 122.820 0.219 0.000 2.351 447 A HA 0.234 4.553 4.320 -0.003 0.000 0.257 447 A C 0.793 178.616 177.584 0.398 0.000 1.087 447 A CA -0.282 51.934 52.037 0.298 0.000 0.798 447 A CB 0.305 19.342 19.000 0.062 0.000 1.033 447 A HN 0.795 nan 8.150 nan 0.000 0.488 448 L N 0.778 122.334 121.223 0.554 0.000 2.418 448 L HA 0.105 4.443 4.340 -0.003 0.000 0.218 448 L C 0.790 177.802 176.870 0.237 0.000 1.125 448 L CA 1.072 56.016 54.840 0.172 0.000 0.835 448 L CB -0.431 41.520 42.059 -0.181 0.000 0.953 448 L HN 0.881 nan 8.230 nan 0.000 0.454 449 S N -3.869 112.011 115.700 0.300 0.000 2.595 449 S HA 0.031 4.499 4.470 -0.003 0.000 0.270 449 S C -0.065 174.737 174.600 0.337 0.000 1.145 449 S CA -0.932 57.439 58.200 0.286 0.000 0.825 449 S CB 0.259 63.600 63.200 0.235 0.000 1.107 449 S HN 0.215 nan 8.310 nan 0.000 0.461 450 W N 1.417 122.822 121.300 0.176 0.000 2.304 450 W HA -0.258 4.401 4.660 -0.002 0.000 0.315 450 W C 1.486 178.147 176.519 0.237 0.000 1.233 450 W CA 2.673 60.139 57.345 0.202 0.000 1.261 450 W CB -0.480 29.090 29.460 0.183 0.000 1.150 450 W HN 0.907 nan 8.180 nan 0.000 0.494 451 Q N -1.244 118.745 119.800 0.315 0.000 2.084 451 Q HA -0.246 4.092 4.340 -0.003 0.000 0.202 451 Q C 2.298 178.407 176.000 0.182 0.000 0.978 451 Q CA 2.136 58.067 55.803 0.212 0.000 0.844 451 Q CB -1.322 27.549 28.738 0.223 0.000 0.898 451 Q HN 0.514 nan 8.270 nan 0.000 0.426 452 H N -0.533 118.597 119.070 0.100 0.000 2.353 452 H HA -0.082 4.472 4.556 -0.003 0.000 0.300 452 H C 1.910 177.330 175.328 0.153 0.000 1.090 452 H CA 1.186 57.311 56.048 0.129 0.000 1.327 452 H CB -0.059 29.757 29.762 0.090 0.000 1.383 452 H HN 0.368 nan 8.280 nan 0.000 0.508 453 G N 0.617 109.369 108.800 -0.080 0.000 2.476 453 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.218 453 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.218 453 G C 1.874 176.621 174.900 -0.255 0.000 1.164 453 G CA 1.293 46.269 45.100 -0.207 0.000 0.768 453 G HN 0.356 nan 8.290 nan 0.000 0.560 454 V N 0.658 120.402 119.914 -0.283 0.000 2.324 454 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 454 V C 2.355 178.403 176.094 -0.077 0.000 1.060 454 V CA 2.059 64.280 62.300 -0.132 0.000 1.042 454 V CB -0.714 31.114 31.823 0.010 0.000 0.650 454 V HN 0.430 nan 8.190 nan 0.000 0.450 455 F N 0.875 120.753 119.950 -0.118 0.000 2.102 455 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 455 F C 2.238 177.931 175.800 -0.178 0.000 1.105 455 F CA 1.796 59.757 58.000 -0.065 0.000 1.239 455 F CB -0.563 38.453 39.000 0.028 0.000 0.991 455 F HN -0.040 nan 8.300 nan 0.000 0.474 456 V N 1.038 120.703 119.914 -0.415 0.000 2.282 456 V HA -0.321 3.797 4.120 -0.003 0.000 0.249 456 V C 2.779 178.388 176.094 -0.808 0.000 1.057 456 V CA 2.130 64.108 62.300 -0.537 0.000 1.032 456 V CB -1.792 29.868 31.823 -0.272 0.000 0.645 456 V HN 0.600 nan 8.190 nan 0.000 0.447 457 G N -0.779 107.228 108.800 -1.322 0.000 2.408 457 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.217 457 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.217 457 G C 1.747 175.917 174.900 -1.216 0.000 1.150 457 G CA 0.910 44.563 45.100 -2.410 0.000 0.776 457 G HN 0.633 nan 8.290 nan 0.000 0.542 458 A N 0.956 123.446 122.820 -0.550 0.000 1.972 458 A HA 0.305 4.623 4.320 -0.003 0.000 0.219 458 A C 2.574 180.146 177.584 -0.020 0.000 1.169 458 A CA 2.049 54.169 52.037 0.138 0.000 0.635 458 A CB -0.447 18.688 19.000 0.225 0.000 0.810 458 A HN 0.786 nan 8.150 nan 0.000 0.446 459 A N -1.169 121.426 122.820 -0.375 0.000 2.251 459 A HA 0.428 4.746 4.320 -0.003 0.000 0.209 459 A C 0.968 178.434 177.584 -0.198 0.000 1.187 459 A CA -0.249 51.614 52.037 -0.291 0.000 0.823 459 A CB -0.496 18.126 19.000 -0.630 0.000 0.846 459 A HN 0.528 nan 8.150 nan 0.000 0.486 460 M N 0.833 120.302 119.600 -0.219 0.000 2.260 460 M HA 0.130 4.609 4.480 -0.003 0.000 0.348 460 M C 0.248 176.412 176.300 -0.225 0.000 1.342 460 M CA 1.033 56.236 55.300 -0.161 0.000 1.040 460 M CB 0.247 32.768 32.600 -0.132 0.000 1.810 460 M HN 0.300 nan 8.290 nan 0.000 0.453 461 R N 1.010 121.373 120.500 -0.228 0.000 2.837 461 R HA 0.756 5.094 4.340 -0.003 0.000 0.271 461 R C -1.234 174.958 176.300 -0.179 0.000 0.993 461 R CA -0.900 54.995 56.100 -0.341 0.000 0.931 461 R CB 2.409 32.414 30.300 -0.492 0.000 1.206 461 R HN 0.634 nan 8.270 nan 0.000 0.474 462 S N 0.226 115.820 115.700 -0.176 0.000 2.543 462 S HA 0.079 4.548 4.470 -0.003 0.000 0.273 462 S C -1.559 172.971 174.600 -0.117 0.000 1.152 462 S CA -0.755 57.375 58.200 -0.116 0.000 0.910 462 S CB 1.565 64.710 63.200 -0.091 0.000 1.105 462 S HN 0.587 nan 8.310 nan 0.000 0.465 463 E N 3.668 123.806 120.200 -0.104 0.000 2.217 463 E HA 0.510 4.858 4.350 -0.003 0.000 0.279 463 E C 0.258 176.796 176.600 -0.103 0.000 1.068 463 E CA -0.281 56.062 56.400 -0.096 0.000 0.882 463 E CB 0.902 30.554 29.700 -0.080 0.000 1.039 463 E HN 0.658 nan 8.360 nan 0.000 0.418 474 I N 2.084 122.628 120.570 -0.043 0.000 2.404 474 I HA 0.478 4.646 4.170 -0.003 0.000 0.293 474 I C 0.381 176.459 176.117 -0.064 0.000 0.992 474 I CA -1.855 59.417 61.300 -0.047 0.000 1.149 474 I CB 1.410 39.387 38.000 -0.039 0.000 1.315 474 I HN 0.262 nan 8.210 nan 0.000 0.446 475 I N 6.451 126.976 120.570 -0.074 0.000 2.331 475 I HA 0.398 4.566 4.170 -0.003 0.000 0.292 475 I C 0.102 176.138 176.117 -0.134 0.000 0.998 475 I CA -0.181 61.054 61.300 -0.109 0.000 1.267 475 I CB 1.008 38.937 38.000 -0.119 0.000 1.386 475 I HN 0.398 nan 8.210 nan 0.000 0.476 476 M N 4.588 124.093 119.600 -0.158 0.000 2.716 476 M HA 0.437 4.915 4.480 -0.003 0.000 0.307 476 M C -0.488 175.626 176.300 -0.310 0.000 1.223 476 M CA -0.801 54.398 55.300 -0.168 0.000 0.871 476 M CB 2.131 34.676 32.600 -0.092 0.000 1.739 476 M HN 0.444 nan 8.290 nan 0.000 0.475 477 H N 1.123 119.997 119.070 -0.326 0.000 2.646 477 H HA 0.160 4.714 4.556 -0.003 0.000 0.325 477 H C -1.078 174.097 175.328 -0.255 0.000 1.075 477 H CA 0.447 56.219 56.048 -0.459 0.000 1.421 477 H CB 0.946 30.017 29.762 -1.152 0.000 1.461 477 H HN 0.418 nan 8.280 nan 0.000 0.525 478 D N 4.931 125.262 120.400 -0.115 0.000 2.552 478 D HA 0.157 4.795 4.640 -0.003 0.000 0.285 478 D C -2.673 173.618 176.300 -0.016 0.000 1.206 478 D CA -1.821 52.149 54.000 -0.050 0.000 0.826 478 D CB 0.888 41.667 40.800 -0.034 0.000 1.179 478 D HN 0.262 nan 8.370 nan 0.000 0.508 479 P HA 0.023 nan 4.420 nan 0.000 0.267 479 P C 0.208 177.668 177.300 0.267 0.000 1.205 479 P CA -0.101 63.058 63.100 0.099 0.000 0.765 479 P CB 0.218 31.978 31.700 0.101 0.000 0.828 480 F N 1.566 121.449 119.950 -0.112 0.000 3.059 480 F HA -0.303 4.222 4.527 -0.003 0.000 0.290 480 F C 1.483 177.377 175.800 0.156 0.000 0.786 480 F CA 1.197 59.212 58.000 0.024 0.000 1.060 480 F CB -2.696 36.424 39.000 0.199 0.000 1.327 480 F HN 0.603 nan 8.300 nan 0.000 0.409 481 A N -1.583 121.373 122.820 0.227 0.000 2.826 481 A HA -0.291 4.027 4.320 -0.003 0.000 0.274 481 A C 1.307 179.081 177.584 0.317 0.000 1.443 481 A CA 1.642 53.840 52.037 0.268 0.000 0.833 481 A CB -1.477 17.710 19.000 0.312 0.000 1.023 481 A HN 0.430 nan 8.150 nan 0.000 0.600 482 M N -1.558 118.039 119.600 -0.004 0.000 2.405 482 M HA 0.160 4.638 4.480 -0.003 0.000 0.292 482 M C 1.557 177.281 176.300 -0.960 0.000 1.111 482 M CA 0.320 55.389 55.300 -0.385 0.000 0.979 482 M CB -0.301 31.809 32.600 -0.816 0.000 1.426 482 M HN 0.616 nan 8.290 nan 0.000 0.509 483 R N 1.758 121.925 120.500 -0.555 0.000 2.091 483 R HA -0.128 4.211 4.340 -0.003 0.000 0.238 483 R C -1.034 174.962 176.300 -0.506 0.000 1.136 483 R CA 1.639 57.464 56.100 -0.457 0.000 0.959 483 R CB -0.693 29.500 30.300 -0.178 0.000 0.856 483 R HN 0.179 nan 8.270 nan 0.000 0.437 484 P HA 0.027 nan 4.420 nan 0.000 0.249 484 P C -0.087 176.657 177.300 -0.927 0.000 1.229 484 P CA 0.917 63.491 63.100 -0.877 0.000 0.788 484 P CB 0.152 31.077 31.700 -1.292 0.000 1.072 485 F N -3.000 116.743 119.950 -0.346 0.000 2.746 485 F HA 0.308 4.833 4.527 -0.003 0.000 0.320 485 F C 0.678 176.303 175.800 -0.291 0.000 1.097 485 F CA -0.774 57.050 58.000 -0.293 0.000 1.195 485 F CB -0.138 38.688 39.000 -0.289 0.000 1.056 485 F HN -0.300 nan 8.300 nan 0.000 0.562 486 F N 1.037 120.942 119.950 -0.074 0.000 2.602 486 F HA 0.158 4.684 4.527 -0.003 0.000 0.385 486 F C 1.634 177.404 175.800 -0.051 0.000 1.063 486 F CA -0.073 57.834 58.000 -0.155 0.000 1.233 486 F CB 0.651 39.465 39.000 -0.311 0.000 1.067 486 F HN 0.062 nan 8.300 nan 0.000 0.564 487 G N 3.360 112.323 108.800 0.272 0.000 2.920 487 G HA2 0.132 4.090 3.960 -0.003 0.000 0.208 487 G HA3 0.132 4.090 3.960 -0.003 0.000 0.208 487 G C -0.495 174.623 174.900 0.363 0.000 1.159 487 G CA 0.413 45.679 45.100 0.276 0.000 0.784 487 G HN 0.760 nan 8.290 nan 0.000 0.535 488 Y N -3.363 117.017 120.300 0.134 0.000 2.852 488 Y HA 0.412 4.961 4.550 -0.003 0.000 0.350 488 Y C -0.767 175.159 175.900 0.043 0.000 1.272 488 Y CA -1.819 56.325 58.100 0.074 0.000 1.086 488 Y CB 0.234 38.723 38.460 0.048 0.000 1.408 488 Y HN -0.149 nan 8.280 nan 0.000 0.447 489 N N 1.809 120.542 118.700 0.054 0.000 2.374 489 N HA -0.112 4.626 4.740 -0.003 0.000 0.269 489 N C 0.453 175.782 175.510 -0.301 0.000 1.310 489 N CA 0.407 53.400 53.050 -0.094 0.000 0.877 489 N CB 0.226 38.714 38.487 0.001 0.000 1.096 489 N HN 0.776 nan 8.380 nan 0.000 0.484 490 F N 4.498 124.068 119.950 -0.634 0.000 2.216 490 F HA 0.027 4.552 4.527 -0.003 0.000 0.300 490 F C 1.995 177.546 175.800 -0.415 0.000 1.085 490 F CA 1.722 59.177 58.000 -0.907 0.000 1.326 490 F CB -0.594 37.710 39.000 -1.160 0.000 1.027 490 F HN 0.578 nan 8.300 nan 0.000 0.497 491 G N 0.352 108.930 108.800 -0.370 0.000 2.418 491 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.217 491 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.217 491 G C 1.818 176.605 174.900 -0.187 0.000 1.158 491 G CA 0.782 45.673 45.100 -0.349 0.000 0.771 491 G HN 0.363 nan 8.290 nan 0.000 0.545 492 K N -0.687 119.682 120.400 -0.052 0.000 2.097 492 K HA -0.079 4.240 4.320 -0.003 0.000 0.205 492 K C 2.166 178.929 176.600 0.270 0.000 1.050 492 K CA 1.124 57.487 56.287 0.127 0.000 0.938 492 K CB -0.314 32.333 32.500 0.245 0.000 0.718 492 K HN 0.515 nan 8.250 nan 0.000 0.442 493 Y N 1.685 121.959 120.300 -0.044 0.000 2.224 493 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 493 Y C 1.815 177.753 175.900 0.064 0.000 1.146 493 Y CA 1.137 59.274 58.100 0.061 0.000 1.182 493 Y CB -0.101 38.196 38.460 -0.272 0.000 0.983 493 Y HN -0.085 nan 8.280 nan 0.000 0.524 494 L N 0.103 121.297 121.223 -0.049 0.000 2.083 494 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 494 L C 2.847 179.746 176.870 0.050 0.000 1.083 494 L CA 1.053 55.813 54.840 -0.134 0.000 0.752 494 L CB -0.861 40.974 42.059 -0.372 0.000 0.899 494 L HN 0.387 nan 8.230 nan 0.000 0.433 495 A N -0.661 122.199 122.820 0.067 0.000 1.933 495 A HA -0.286 4.032 4.320 -0.003 0.000 0.218 495 A C 2.137 179.845 177.584 0.207 0.000 1.175 495 A CA 1.866 53.979 52.037 0.126 0.000 0.628 495 A CB -0.729 18.329 19.000 0.097 0.000 0.814 495 A HN 0.497 nan 8.150 nan 0.000 0.444 496 H N -2.154 116.987 119.070 0.118 0.000 2.357 496 H HA -0.150 4.404 4.556 -0.003 0.000 0.301 496 H C 1.743 177.136 175.328 0.108 0.000 1.082 496 H CA 1.816 57.916 56.048 0.087 0.000 1.342 496 H CB -0.419 29.390 29.762 0.077 0.000 1.389 496 H HN 0.606 nan 8.280 nan 0.000 0.511 497 W N 0.623 121.840 121.300 -0.139 0.000 2.379 497 W HA -0.078 4.581 4.660 -0.002 0.000 0.307 497 W C 2.545 179.245 176.519 0.302 0.000 1.200 497 W CA 1.278 58.608 57.345 -0.025 0.000 1.297 497 W CB -0.562 28.844 29.460 -0.089 0.000 1.140 497 W HN 0.172 nan 8.180 nan 0.000 0.507 498 L N 0.203 121.720 121.223 0.491 0.000 2.043 498 L HA -0.312 4.027 4.340 -0.003 0.000 0.212 498 L C 2.641 179.730 176.870 0.365 0.000 1.075 498 L CA 1.927 57.046 54.840 0.466 0.000 0.752 498 L CB -1.327 40.900 42.059 0.281 0.000 0.891 498 L HN 0.056 nan 8.230 nan 0.000 0.432 499 S N -0.784 115.057 115.700 0.235 0.000 2.469 499 S HA -0.185 4.283 4.470 -0.003 0.000 0.238 499 S C 1.874 176.547 174.600 0.122 0.000 0.998 499 S CA 0.853 59.149 58.200 0.160 0.000 0.957 499 S CB -0.411 62.882 63.200 0.154 0.000 0.764 499 S HN 0.363 nan 8.310 nan 0.000 0.514 500 M N 1.248 120.917 119.600 0.116 0.000 2.346 500 M HA -0.016 4.462 4.480 -0.003 0.000 0.263 500 M C 2.405 178.626 176.300 -0.131 0.000 1.064 500 M CA 1.423 56.752 55.300 0.048 0.000 1.083 500 M CB -0.519 32.065 32.600 -0.026 0.000 1.399 500 M HN 0.575 nan 8.290 nan 0.000 0.435 501 A N -0.725 121.987 122.820 -0.180 0.000 2.206 501 A HA -0.057 4.261 4.320 -0.003 0.000 0.211 501 A C 1.584 179.112 177.584 -0.095 0.000 1.158 501 A CA 0.819 52.712 52.037 -0.240 0.000 0.761 501 A CB -0.158 18.750 19.000 -0.154 0.000 0.801 501 A HN 0.441 nan 8.150 nan 0.000 0.473 502 Q N -1.016 118.766 119.800 -0.030 0.000 2.198 502 Q HA 0.174 4.513 4.340 -0.003 0.000 0.209 502 Q C -0.083 175.886 176.000 -0.052 0.000 0.848 502 Q CA -0.071 55.713 55.803 -0.031 0.000 0.974 502 Q CB -0.056 28.683 28.738 0.002 0.000 1.115 502 Q HN 0.781 nan 8.270 nan 0.000 0.494 503 H N 1.368 120.320 119.070 -0.196 0.000 2.767 503 H HA 0.164 4.718 4.556 -0.003 0.000 0.316 503 H C -2.146 172.976 175.328 -0.343 0.000 1.059 503 H CA -1.984 53.889 56.048 -0.292 0.000 1.461 503 H CB 0.769 30.224 29.762 -0.513 0.000 1.475 503 H HN -0.073 nan 8.280 nan 0.000 0.531 504 P HA 0.011 nan 4.420 nan 0.000 0.260 504 P C -0.215 176.931 177.300 -0.256 0.000 1.185 504 P CA 1.137 64.046 63.100 -0.319 0.000 0.763 504 P CB 0.358 31.841 31.700 -0.361 0.000 0.776 505 A N 2.543 125.243 122.820 -0.199 0.000 2.826 505 A HA -0.099 4.219 4.320 -0.003 0.000 0.274 505 A C 0.861 178.292 177.584 -0.255 0.000 1.443 505 A CA 0.643 52.568 52.037 -0.188 0.000 0.833 505 A CB -2.152 16.754 19.000 -0.157 0.000 1.023 505 A HN 0.760 nan 8.150 nan 0.000 0.600 506 A N -0.012 122.610 122.820 -0.330 0.000 2.498 506 A HA 0.489 4.807 4.320 -0.003 0.000 0.239 506 A C 0.635 178.033 177.584 -0.311 0.000 1.068 506 A CA 0.294 52.016 52.037 -0.525 0.000 0.766 506 A CB 0.215 18.779 19.000 -0.727 0.000 1.003 506 A HN 0.451 nan 8.150 nan 0.000 0.497 507 K N 3.425 123.679 120.400 -0.243 0.000 2.357 507 K HA 0.324 4.642 4.320 -0.003 0.000 0.251 507 K C -0.933 175.656 176.600 -0.018 0.000 1.069 507 K CA 0.074 56.280 56.287 -0.135 0.000 0.994 507 K CB 0.702 33.074 32.500 -0.214 0.000 1.411 507 K HN 0.613 nan 8.250 nan 0.000 0.450 508 L N 4.251 125.432 121.223 -0.070 0.000 2.367 508 L HA 0.199 4.538 4.340 -0.003 0.000 0.275 508 L C -1.825 175.111 176.870 0.110 0.000 1.129 508 L CA -1.816 52.964 54.840 -0.101 0.000 0.839 508 L CB 0.117 41.967 42.059 -0.349 0.000 1.133 508 L HN 0.180 nan 8.230 nan 0.000 0.453 509 P HA 0.036 nan 4.420 nan 0.000 0.269 509 P C -0.624 176.849 177.300 0.289 0.000 1.209 509 P CA -0.267 62.988 63.100 0.257 0.000 0.776 509 P CB 0.493 32.367 31.700 0.289 0.000 0.876 510 K N 2.196 122.686 120.400 0.149 0.000 2.382 510 K HA 0.252 4.570 4.320 -0.003 0.000 0.275 510 K C -0.220 176.282 176.600 -0.163 0.000 1.009 510 K CA -0.116 56.158 56.287 -0.021 0.000 0.970 510 K CB 0.134 32.559 32.500 -0.124 0.000 0.934 510 K HN 0.405 nan 8.250 nan 0.000 0.479 511 I N 4.618 125.005 120.570 -0.306 0.000 2.404 511 I HA 0.322 4.490 4.170 -0.003 0.000 0.293 511 I C -0.737 175.113 176.117 -0.445 0.000 0.992 511 I CA -0.669 60.471 61.300 -0.267 0.000 1.149 511 I CB 0.874 38.814 38.000 -0.101 0.000 1.315 511 I HN 0.481 nan 8.210 nan 0.000 0.446 512 F N 3.692 123.630 119.950 -0.019 0.000 2.640 512 F HA 0.537 5.062 4.527 -0.003 0.000 0.324 512 F C -0.023 175.715 175.800 -0.103 0.000 1.077 512 F CA -0.741 57.252 58.000 -0.012 0.000 0.965 512 F CB 1.556 40.586 39.000 0.049 0.000 1.351 512 F HN 0.355 nan 8.300 nan 0.000 0.487 513 H N 0.789 119.751 119.070 -0.180 0.000 2.771 513 H HA 0.707 5.261 4.556 -0.003 0.000 0.361 513 H C -1.780 173.355 175.328 -0.322 0.000 1.108 513 H CA -0.636 55.208 56.048 -0.341 0.000 1.201 513 H CB 2.003 31.299 29.762 -0.776 0.000 1.681 513 H HN 0.561 nan 8.280 nan 0.000 0.534 514 V N 2.572 122.132 119.914 -0.589 0.000 3.040 514 V HA 0.575 4.693 4.120 -0.003 0.000 0.312 514 V C -0.730 174.890 176.094 -0.790 0.000 1.115 514 V CA -1.006 60.914 62.300 -0.634 0.000 0.998 514 V CB 2.057 33.266 31.823 -1.023 0.000 1.042 514 V HN 0.791 nan 8.190 nan 0.000 0.433 515 N N 1.067 119.362 118.700 -0.674 0.000 2.549 515 N HA 0.408 5.147 4.740 -0.003 0.000 0.290 515 N C -0.607 174.667 175.510 -0.393 0.000 1.122 515 N CA -0.686 52.065 53.050 -0.499 0.000 0.885 515 N CB 1.293 39.688 38.487 -0.154 0.000 1.455 515 N HN 0.923 nan 8.380 nan 0.000 0.521 516 W N 2.237 123.203 121.300 -0.558 0.000 3.256 516 W HA 0.276 4.934 4.660 -0.003 0.000 0.269 516 W C 0.132 176.195 176.519 -0.759 0.000 1.310 516 W CA -0.414 56.473 57.345 -0.763 0.000 1.673 516 W CB 0.270 28.991 29.460 -1.233 0.000 1.115 516 W HN 0.443 nan 8.180 nan 0.000 0.686 517 F N 0.099 120.088 119.950 0.065 0.000 2.698 517 F HA 0.279 4.804 4.527 -0.003 0.000 0.304 517 F C 1.314 177.280 175.800 0.277 0.000 1.108 517 F CA -0.690 57.415 58.000 0.175 0.000 1.263 517 F CB -0.034 39.029 39.000 0.104 0.000 1.013 517 F HN -0.387 nan 8.300 nan 0.000 0.532 518 R N 2.168 122.820 120.500 0.253 0.000 2.590 518 R HA 0.247 4.585 4.340 -0.003 0.000 0.274 518 R C -0.425 175.979 176.300 0.173 0.000 1.061 518 R CA 0.336 56.517 56.100 0.134 0.000 1.081 518 R CB 0.618 30.917 30.300 -0.002 0.000 0.984 518 R HN 0.136 nan 8.270 nan 0.000 0.448 519 K N 1.861 122.294 120.400 0.055 0.000 2.395 519 K HA 0.196 4.514 4.320 -0.003 0.000 0.247 519 K C -0.909 175.669 176.600 -0.036 0.000 0.973 519 K CA -1.012 55.258 56.287 -0.028 0.000 0.828 519 K CB 1.504 33.921 32.500 -0.139 0.000 1.272 519 K HN 0.674 nan 8.250 nan 0.000 0.439 520 D N 0.305 120.679 120.400 -0.044 0.000 2.478 520 D HA -0.005 4.633 4.640 -0.003 0.000 0.274 520 D C 0.801 177.075 176.300 -0.042 0.000 1.234 520 D CA -0.421 53.562 54.000 -0.028 0.000 1.069 520 D CB 0.445 41.239 40.800 -0.010 0.000 1.113 520 D HN 0.468 nan 8.370 nan 0.000 0.571 521 K N -0.629 119.755 120.400 -0.028 0.000 2.360 521 K HA -0.173 4.146 4.320 -0.003 0.000 0.201 521 K C 0.438 177.016 176.600 -0.036 0.000 1.046 521 K CA 1.101 57.371 56.287 -0.028 0.000 0.945 521 K CB -0.057 32.434 32.500 -0.014 0.000 0.750 521 K HN 0.292 nan 8.250 nan 0.000 0.464 522 E N -0.159 120.016 120.200 -0.042 0.000 2.465 522 E HA 0.131 4.479 4.350 -0.003 0.000 0.191 522 E C 0.572 177.124 176.600 -0.080 0.000 1.053 522 E CA 0.587 56.958 56.400 -0.048 0.000 0.869 522 E CB 0.672 30.351 29.700 -0.036 0.000 0.977 522 E HN 0.550 nan 8.360 nan 0.000 0.483 523 G N 1.193 109.930 108.800 -0.105 0.000 2.143 523 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 523 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 523 G C -0.053 174.674 174.900 -0.289 0.000 0.991 523 G CA 0.077 45.072 45.100 -0.176 0.000 0.689 523 G HN 0.055 nan 8.290 nan 0.000 0.522 524 K N -0.070 120.201 120.400 -0.214 0.000 2.143 524 K HA 0.500 4.818 4.320 -0.003 0.000 0.272 524 K C 0.337 176.801 176.600 -0.227 0.000 1.001 524 K CA -0.901 55.240 56.287 -0.242 0.000 0.915 524 K CB 0.889 33.343 32.500 -0.077 0.000 1.047 524 K HN 0.118 nan 8.250 nan 0.000 0.458 525 F N 1.986 121.966 119.950 0.050 0.000 2.578 525 F HA -0.055 4.470 4.527 -0.003 0.000 0.381 525 F C 1.814 177.641 175.800 0.044 0.000 1.069 525 F CA -0.126 57.910 58.000 0.060 0.000 1.231 525 F CB 0.136 39.175 39.000 0.064 0.000 1.086 525 F HN 0.340 nan 8.300 nan 0.000 0.564 526 L N 3.635 125.007 121.223 0.248 0.000 2.376 526 L HA -0.082 4.256 4.340 -0.003 0.000 0.219 526 L C 0.346 177.356 176.870 0.233 0.000 1.133 526 L CA 0.650 55.592 54.840 0.169 0.000 0.816 526 L CB -0.043 42.085 42.059 0.115 0.000 0.933 526 L HN 0.594 nan 8.230 nan 0.000 0.449 527 W N 0.968 122.274 121.300 0.010 0.000 2.839 527 W HA 0.274 4.933 4.660 -0.003 0.000 0.334 527 W C -2.312 174.115 176.519 -0.153 0.000 1.064 527 W CA -1.658 55.634 57.345 -0.089 0.000 1.236 527 W CB 2.076 31.460 29.460 -0.126 0.000 1.405 527 W HN -0.171 nan 8.180 nan 0.000 0.478 528 P HA 0.065 nan 4.420 nan 0.000 0.222 528 P C 0.918 177.771 177.300 -0.745 0.000 1.153 528 P CA 1.729 64.476 63.100 -0.588 0.000 0.798 528 P CB 0.352 31.707 31.700 -0.576 0.000 0.796 529 G N -1.168 107.018 108.800 -1.024 0.000 2.641 529 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.254 529 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.254 529 G C 0.181 174.617 174.900 -0.773 0.000 1.315 529 G CA -0.218 44.350 45.100 -0.887 0.000 0.907 529 G HN 0.201 nan 8.290 nan 0.000 0.572 530 F N -2.343 117.342 119.950 -0.442 0.000 2.184 530 F HA -0.299 4.226 4.527 -0.003 0.000 0.318 530 F C 2.611 178.232 175.800 -0.299 0.000 0.994 530 F CA 1.982 59.796 58.000 -0.311 0.000 0.913 530 F CB -1.663 37.205 39.000 -0.220 0.000 4.133 530 F HN 1.625 nan 8.300 nan 0.000 0.138 531 G N -0.215 108.580 108.800 -0.009 0.000 2.485 531 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.221 531 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.221 531 G C 1.102 175.908 174.900 -0.157 0.000 1.115 531 G CA 1.326 46.374 45.100 -0.086 0.000 0.751 531 G HN 0.575 nan 8.290 nan 0.000 0.567 532 E N 1.216 121.278 120.200 -0.230 0.000 2.274 532 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 532 E C 2.035 178.555 176.600 -0.133 0.000 0.996 532 E CA 0.252 56.487 56.400 -0.274 0.000 0.840 532 E CB -0.322 29.057 29.700 -0.534 0.000 0.772 532 E HN 0.329 nan 8.360 nan 0.000 0.491 533 N N 1.327 119.885 118.700 -0.236 0.000 2.334 533 N HA -0.138 4.600 4.740 -0.003 0.000 0.187 533 N C 1.744 177.162 175.510 -0.153 0.000 1.016 533 N CA 1.293 54.173 53.050 -0.284 0.000 0.879 533 N CB -0.388 37.613 38.487 -0.810 0.000 0.965 533 N HN 0.218 nan 8.380 nan 0.000 0.438 534 S N 0.734 116.334 115.700 -0.165 0.000 2.419 534 S HA -0.113 4.355 4.470 -0.003 0.000 0.235 534 S C 1.793 176.221 174.600 -0.287 0.000 1.019 534 S CA 0.662 58.725 58.200 -0.228 0.000 0.982 534 S CB -0.237 62.803 63.200 -0.267 0.000 0.789 534 S HN 0.332 nan 8.310 nan 0.000 0.490 535 R N 0.606 121.024 120.500 -0.135 0.000 2.092 535 R HA 0.064 4.403 4.340 -0.003 0.000 0.231 535 R C 2.220 178.513 176.300 -0.013 0.000 1.119 535 R CA 1.277 57.337 56.100 -0.067 0.000 0.970 535 R CB -0.679 29.704 30.300 0.140 0.000 0.864 535 R HN 0.349 nan 8.270 nan 0.000 0.440 536 V N 1.432 121.363 119.914 0.029 0.000 2.379 536 V HA -0.165 3.953 4.120 -0.003 0.000 0.245 536 V C 2.248 178.378 176.094 0.060 0.000 1.044 536 V CA 1.461 63.797 62.300 0.060 0.000 1.036 536 V CB -0.372 31.523 31.823 0.121 0.000 0.664 536 V HN 0.277 nan 8.190 nan 0.000 0.453 537 L N 0.075 121.289 121.223 -0.015 0.000 2.083 537 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 537 L C 2.575 179.404 176.870 -0.068 0.000 1.083 537 L CA 2.106 56.924 54.840 -0.037 0.000 0.752 537 L CB -0.692 41.336 42.059 -0.053 0.000 0.899 537 L HN 0.493 nan 8.230 nan 0.000 0.433 538 E N -0.007 120.032 120.200 -0.269 0.000 2.058 538 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 538 E C 2.155 178.803 176.600 0.081 0.000 0.997 538 E CA 1.700 57.903 56.400 -0.328 0.000 0.801 538 E CB -0.265 29.075 29.700 -0.600 0.000 0.746 538 E HN 0.481 nan 8.360 nan 0.000 0.450 539 W N 0.959 122.214 121.300 -0.075 0.000 2.381 539 W HA -0.128 4.531 4.660 -0.002 0.000 0.301 539 W C 2.134 178.650 176.519 -0.006 0.000 1.205 539 W CA 1.763 59.102 57.345 -0.009 0.000 1.285 539 W CB -0.209 29.232 29.460 -0.032 0.000 1.133 539 W HN 0.064 nan 8.180 nan 0.000 0.521 540 M N -0.822 118.705 119.600 -0.121 0.000 2.080 540 M HA -0.214 4.264 4.480 -0.003 0.000 0.260 540 M C 2.209 178.431 176.300 -0.131 0.000 1.068 540 M CA 2.161 57.138 55.300 -0.538 0.000 1.109 540 M CB -1.133 30.987 32.600 -0.801 0.000 1.342 540 M HN 0.089 nan 8.290 nan 0.000 0.405 541 F N 1.623 121.520 119.950 -0.088 0.000 2.063 541 F HA -0.345 4.181 4.527 -0.003 0.000 0.298 541 F C 2.149 177.963 175.800 0.023 0.000 1.109 541 F CA 1.879 59.908 58.000 0.050 0.000 1.212 541 F CB -0.285 38.837 39.000 0.204 0.000 0.973 541 F HN 0.200 nan 8.300 nan 0.000 0.480 542 N N 0.185 119.066 118.700 0.302 0.000 2.244 542 N HA -0.117 4.621 4.740 -0.003 0.000 0.183 542 N C 1.883 177.347 175.510 -0.077 0.000 1.016 542 N CA 0.807 53.942 53.050 0.142 0.000 0.866 542 N CB -0.408 38.159 38.487 0.133 0.000 0.980 542 N HN 0.271 nan 8.380 nan 0.000 0.430 543 R N 1.002 121.350 120.500 -0.255 0.000 2.081 543 R HA 0.054 4.392 4.340 -0.003 0.000 0.235 543 R C 2.252 178.498 176.300 -0.092 0.000 1.131 543 R CA 0.482 56.417 56.100 -0.276 0.000 0.960 543 R CB -0.817 29.206 30.300 -0.461 0.000 0.856 543 R HN 0.321 nan 8.270 nan 0.000 0.436 544 I N 1.176 121.733 120.570 -0.021 0.000 2.335 544 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 544 I C 1.010 177.090 176.117 -0.062 0.000 1.129 544 I CA 1.302 62.591 61.300 -0.018 0.000 1.402 544 I CB -0.236 37.736 38.000 -0.046 0.000 1.069 544 I HN -0.006 nan 8.210 nan 0.000 0.424 545 D N 0.934 121.287 120.400 -0.078 0.000 2.336 545 D HA 0.192 4.830 4.640 -0.003 0.000 0.229 545 D C 0.915 177.199 176.300 -0.027 0.000 1.061 545 D CA 0.847 54.818 54.000 -0.048 0.000 0.875 545 D CB 0.027 40.819 40.800 -0.013 0.000 0.904 545 D HN 0.424 nan 8.370 nan 0.000 0.525 550 T N -0.899 113.744 114.554 0.149 0.000 2.948 550 T HA 0.784 5.132 4.350 -0.003 0.000 0.285 550 T C -0.746 174.071 174.700 0.194 0.000 1.019 550 T CA -0.772 61.468 62.100 0.233 0.000 1.013 550 T CB 1.561 70.450 68.868 0.036 0.000 1.117 550 T HN 0.934 nan 8.240 nan 0.000 0.533 551 K N 1.196 121.747 120.400 0.251 0.000 2.507 551 K HA 0.546 4.864 4.320 -0.003 0.000 0.252 551 K C -1.201 175.556 176.600 0.261 0.000 0.943 551 K CA -1.034 55.362 56.287 0.182 0.000 0.808 551 K CB 1.485 34.032 32.500 0.078 0.000 1.142 551 K HN 0.536 nan 8.250 nan 0.000 0.426 552 L N 4.159 125.523 121.223 0.236 0.000 2.416 552 L HA 0.367 4.705 4.340 -0.003 0.000 0.272 552 L C -0.383 176.498 176.870 0.020 0.000 1.161 552 L CA 1.076 56.013 54.840 0.161 0.000 0.845 552 L CB 0.942 43.072 42.059 0.117 0.000 1.119 552 L HN 0.941 nan 8.230 nan 0.000 0.464 553 T N 1.315 115.825 114.554 -0.073 0.000 2.838 553 T HA 0.591 4.940 4.350 -0.003 0.000 0.292 553 T C -2.296 172.281 174.700 -0.206 0.000 1.113 553 T CA -1.338 60.687 62.100 -0.125 0.000 1.008 553 T CB 1.490 70.269 68.868 -0.147 0.000 1.259 553 T HN 0.371 nan 8.240 nan 0.000 0.520 554 P HA 0.149 nan 4.420 nan 0.000 0.223 554 P C 1.390 178.487 177.300 -0.339 0.000 1.151 554 P CA 0.498 63.441 63.100 -0.261 0.000 0.787 554 P CB -0.170 31.383 31.700 -0.244 0.000 0.788 555 I N -5.651 114.637 120.570 -0.470 0.000 3.883 555 I HA 0.444 4.612 4.170 -0.003 0.000 0.326 555 I C 0.670 176.634 176.117 -0.255 0.000 1.283 555 I CA 0.038 61.014 61.300 -0.540 0.000 1.161 555 I CB -0.154 37.154 38.000 -1.153 0.000 1.012 555 I HN -0.064 nan 8.210 nan 0.000 0.421 556 G N 0.782 109.463 108.800 -0.198 0.000 2.334 556 G HA2 0.003 3.961 3.960 -0.003 0.000 0.315 556 G HA3 0.003 3.961 3.960 -0.003 0.000 0.315 556 G C -1.428 173.442 174.900 -0.050 0.000 1.284 556 G CA -0.911 44.161 45.100 -0.047 0.000 0.985 556 G HN 0.218 nan 8.290 nan 0.000 0.504 557 Y N 0.364 120.835 120.300 0.285 0.000 2.299 557 Y HA 0.615 5.164 4.550 -0.003 0.000 0.326 557 Y C 1.473 177.589 175.900 0.360 0.000 1.164 557 Y CA -0.102 58.174 58.100 0.293 0.000 1.234 557 Y CB 0.973 39.647 38.460 0.357 0.000 1.219 557 Y HN 0.666 nan 8.280 nan 0.000 0.497 558 I N 0.009 120.794 120.570 0.359 0.000 3.170 558 I HA 0.692 4.860 4.170 -0.003 0.000 0.312 558 I C -2.890 173.167 176.117 -0.100 0.000 1.085 558 I CA -3.390 57.966 61.300 0.093 0.000 0.999 558 I CB 1.847 39.869 38.000 0.037 0.000 1.233 558 I HN 0.220 nan 8.210 nan 0.000 0.467 559 P HA 0.154 nan 4.420 nan 0.000 0.271 559 P C -1.266 175.856 177.300 -0.296 0.000 1.216 559 P CA -0.346 62.388 63.100 -0.611 0.000 0.771 559 P CB 0.477 31.457 31.700 -1.200 0.000 0.864 560 K N 1.764 122.139 120.400 -0.041 0.000 2.230 560 K HA 0.147 4.465 4.320 -0.003 0.000 0.253 560 K C 0.223 176.753 176.600 -0.118 0.000 1.008 560 K CA -0.576 55.680 56.287 -0.053 0.000 0.910 560 K CB 0.534 33.053 32.500 0.031 0.000 0.994 560 K HN 0.369 nan 8.250 nan 0.000 0.495 561 E N 0.763 120.908 120.200 -0.091 0.000 2.465 561 E HA -0.178 4.171 4.350 -0.003 0.000 0.260 561 E C -0.543 176.022 176.600 -0.058 0.000 0.980 561 E CA 0.606 56.951 56.400 -0.092 0.000 0.927 561 E CB 0.134 29.803 29.700 -0.050 0.000 0.934 561 E HN 0.715 nan 8.360 nan 0.000 0.459 562 D N 1.634 121.993 120.400 -0.067 0.000 2.946 562 D HA -0.272 4.367 4.640 -0.003 0.000 0.202 562 D C 0.753 177.045 176.300 -0.012 0.000 1.068 562 D CA 1.133 55.117 54.000 -0.028 0.000 1.011 562 D CB -1.198 39.602 40.800 0.000 0.000 1.105 562 D HN 0.523 nan 8.370 nan 0.000 0.425 563 A N -0.127 122.674 122.820 -0.032 0.000 1.897 563 A HA 0.035 4.353 4.320 -0.003 0.000 0.215 563 A C 1.192 178.804 177.584 0.046 0.000 1.181 563 A CA 0.528 52.593 52.037 0.046 0.000 0.620 563 A CB 0.007 19.071 19.000 0.107 0.000 0.821 563 A HN 0.226 nan 8.150 nan 0.000 0.443 564 L N 1.177 122.347 121.223 -0.088 0.000 2.455 564 L HA 0.126 4.465 4.340 -0.003 0.000 0.272 564 L C 0.129 177.016 176.870 0.029 0.000 1.174 564 L CA -0.125 54.683 54.840 -0.053 0.000 0.869 564 L CB -0.145 41.834 42.059 -0.132 0.000 1.130 564 L HN 0.327 nan 8.230 nan 0.000 0.474 565 N N 5.034 123.770 118.700 0.061 0.000 2.399 565 N HA 0.075 4.814 4.740 -0.003 0.000 0.259 565 N C 0.194 175.745 175.510 0.068 0.000 1.160 565 N CA 0.261 53.344 53.050 0.056 0.000 0.946 565 N CB 0.299 38.809 38.487 0.037 0.000 1.156 565 N HN 0.705 nan 8.380 nan 0.000 0.489 566 L N 2.062 123.322 121.223 0.061 0.000 2.693 566 L HA 0.206 4.545 4.340 -0.003 0.000 0.235 566 L C 0.870 177.752 176.870 0.020 0.000 1.127 566 L CA -0.241 54.633 54.840 0.057 0.000 0.914 566 L CB -0.071 42.030 42.059 0.069 0.000 1.193 566 L HN 0.412 nan 8.230 nan 0.000 0.502 567 K N 1.173 121.585 120.400 0.021 0.000 2.466 567 K HA 0.131 4.449 4.320 -0.003 0.000 0.278 567 K C 1.161 177.757 176.600 -0.007 0.000 1.048 567 K CA 1.173 57.467 56.287 0.012 0.000 1.088 567 K CB 0.177 32.689 32.500 0.021 0.000 0.884 567 K HN 0.251 nan 8.250 nan 0.000 0.478 568 G N 3.128 111.922 108.800 -0.010 0.000 2.175 568 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.244 568 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.244 568 G C -0.077 174.796 174.900 -0.046 0.000 0.982 568 G CA 0.027 45.112 45.100 -0.024 0.000 0.641 568 G HN 0.499 nan 8.290 nan 0.000 0.527 569 L N 0.810 122.002 121.223 -0.052 0.000 2.375 569 L HA 0.685 5.023 4.340 -0.003 0.000 0.268 569 L C 1.605 178.451 176.870 -0.042 0.000 1.058 569 L CA -0.504 54.286 54.840 -0.083 0.000 0.803 569 L CB 1.182 43.162 42.059 -0.132 0.000 1.212 569 L HN 0.209 nan 8.230 nan 0.000 0.451 570 G N -0.961 107.810 108.800 -0.047 0.000 2.583 570 G HA2 0.031 3.990 3.960 -0.003 0.000 0.275 570 G HA3 0.031 3.990 3.960 -0.003 0.000 0.275 570 G C -0.536 174.389 174.900 0.042 0.000 1.342 570 G CA -0.237 44.866 45.100 0.005 0.000 1.030 570 G HN 0.705 nan 8.290 nan 0.000 0.520 571 H N -0.772 118.291 119.070 -0.012 0.000 2.790 571 H HA 0.328 4.882 4.556 -0.003 0.000 0.358 571 H C -0.234 175.107 175.328 0.021 0.000 1.103 571 H CA -0.169 55.885 56.048 0.009 0.000 1.426 571 H CB 0.369 30.139 29.762 0.014 0.000 1.424 571 H HN 0.057 nan 8.280 nan 0.000 0.599 572 I N 4.448 124.634 120.570 -0.640 0.000 2.533 572 I HA 0.065 4.233 4.170 -0.003 0.000 0.290 572 I C 0.027 175.762 176.117 -0.636 0.000 1.056 572 I CA -0.832 60.214 61.300 -0.424 0.000 1.057 572 I CB 1.380 39.354 38.000 -0.043 0.000 1.240 572 I HN 0.698 nan 8.210 nan 0.000 0.423 573 N N 6.859 125.338 118.700 -0.367 0.000 2.819 573 N HA 0.071 4.809 4.740 -0.003 0.000 0.284 573 N C 1.055 176.578 175.510 0.022 0.000 1.196 573 N CA -0.112 52.866 53.050 -0.120 0.000 1.114 573 N CB 0.438 38.934 38.487 0.015 0.000 1.437 573 N HN 0.404 nan 8.380 nan 0.000 0.518 574 M N 1.468 121.103 119.600 0.058 0.000 2.106 574 M HA -0.231 4.247 4.480 -0.003 0.000 0.259 574 M C 1.915 178.340 176.300 0.207 0.000 1.068 574 M CA 1.408 56.815 55.300 0.178 0.000 1.100 574 M CB -0.748 31.926 32.600 0.123 0.000 1.351 574 M HN 0.595 nan 8.290 nan 0.000 0.404 575 M N -0.048 119.627 119.600 0.125 0.000 2.108 575 M HA -0.236 4.242 4.480 -0.003 0.000 0.261 575 M C 1.980 178.337 176.300 0.096 0.000 1.066 575 M CA 1.867 57.231 55.300 0.107 0.000 1.107 575 M CB -0.190 32.457 32.600 0.079 0.000 1.356 575 M HN 0.246 nan 8.290 nan 0.000 0.406 576 E N -0.430 119.813 120.200 0.070 0.000 2.122 576 E HA -0.150 4.198 4.350 -0.003 0.000 0.190 576 E C 1.856 178.452 176.600 -0.007 0.000 0.977 576 E CA 0.754 57.173 56.400 0.031 0.000 0.820 576 E CB -0.053 29.662 29.700 0.025 0.000 0.770 576 E HN 0.477 nan 8.360 nan 0.000 0.462 577 L N -0.188 121.029 121.223 -0.010 0.000 2.141 577 L HA -0.075 4.263 4.340 -0.003 0.000 0.209 577 L C 1.175 177.821 176.870 -0.374 0.000 1.094 577 L CA 1.672 56.408 54.840 -0.174 0.000 0.763 577 L CB -0.161 41.801 42.059 -0.161 0.000 0.908 577 L HN 0.080 nan 8.230 nan 0.000 0.437 578 F N -1.375 118.546 119.950 -0.049 0.000 2.653 578 F HA 0.315 4.840 4.527 -0.003 0.000 0.304 578 F C 1.346 177.121 175.800 -0.043 0.000 1.092 578 F CA -0.234 57.730 58.000 -0.061 0.000 1.279 578 F CB -0.080 38.869 39.000 -0.085 0.000 1.044 578 F HN -0.118 nan 8.300 nan 0.000 0.564 579 S N 1.391 117.133 115.700 0.069 0.000 2.537 579 S HA 0.313 4.782 4.470 -0.003 0.000 0.286 579 S C -0.224 174.402 174.600 0.044 0.000 1.299 579 S CA -0.021 58.209 58.200 0.050 0.000 1.067 579 S CB -0.068 63.148 63.200 0.026 0.000 0.864 579 S HN 0.205 nan 8.310 nan 0.000 0.494 580 I N 4.415 125.017 120.570 0.053 0.000 2.466 580 I HA 0.216 4.384 4.170 -0.003 0.000 0.279 580 I C -0.038 176.161 176.117 0.135 0.000 1.033 580 I CA -0.329 61.017 61.300 0.078 0.000 1.123 580 I CB 1.735 39.664 38.000 -0.119 0.000 1.237 580 I HN 0.572 nan 8.210 nan 0.000 0.460 581 S N 5.582 121.441 115.700 0.264 0.000 2.499 581 S HA 0.236 4.704 4.470 -0.003 0.000 0.279 581 S C 1.192 175.986 174.600 0.323 0.000 1.219 581 S CA -0.492 57.849 58.200 0.235 0.000 1.062 581 S CB 1.322 64.649 63.200 0.211 0.000 0.978 581 S HN 0.740 nan 8.310 nan 0.000 0.489 582 K N 2.997 123.515 120.400 0.196 0.000 2.074 582 K HA -0.213 4.106 4.320 -0.003 0.000 0.209 582 K C 1.877 178.594 176.600 0.194 0.000 1.048 582 K CA 2.121 58.515 56.287 0.178 0.000 0.926 582 K CB -0.250 32.309 32.500 0.098 0.000 0.713 582 K HN 0.885 nan 8.250 nan 0.000 0.444 583 E N -0.491 119.806 120.200 0.161 0.000 2.072 583 E HA -0.197 4.152 4.350 -0.003 0.000 0.191 583 E C 1.896 178.555 176.600 0.099 0.000 0.985 583 E CA 0.955 57.421 56.400 0.111 0.000 0.801 583 E CB -0.231 29.521 29.700 0.087 0.000 0.750 583 E HN 0.379 nan 8.360 nan 0.000 0.452 584 F N -0.251 119.706 119.950 0.012 0.000 2.102 584 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 584 F C 1.450 177.124 175.800 -0.209 0.000 1.105 584 F CA 1.695 59.622 58.000 -0.122 0.000 1.239 584 F CB -0.302 38.597 39.000 -0.167 0.000 0.991 584 F HN 0.096 nan 8.300 nan 0.000 0.474 585 W N 0.806 122.201 121.300 0.157 0.000 2.519 585 W HA -0.077 4.581 4.660 -0.003 0.000 0.266 585 W C 2.233 178.728 176.519 -0.040 0.000 1.253 585 W CA 0.873 58.254 57.345 0.060 0.000 1.274 585 W CB -0.473 29.054 29.460 0.113 0.000 1.114 585 W HN -0.030 nan 8.180 nan 0.000 0.596 586 D N 0.404 120.870 120.400 0.111 0.000 2.084 586 D HA -0.161 4.478 4.640 -0.003 0.000 0.194 586 D C 1.924 178.200 176.300 -0.040 0.000 0.990 586 D CA 1.436 55.464 54.000 0.048 0.000 0.826 586 D CB -0.215 40.603 40.800 0.032 0.000 0.971 586 D HN 0.193 nan 8.370 nan 0.000 0.453 587 K N 0.586 120.899 120.400 -0.146 0.000 2.057 587 K HA -0.176 4.143 4.320 -0.003 0.000 0.207 587 K C 2.052 178.477 176.600 -0.292 0.000 1.049 587 K CA 0.893 57.044 56.287 -0.226 0.000 0.931 587 K CB -0.098 32.207 32.500 -0.326 0.000 0.714 587 K HN 0.015 nan 8.250 nan 0.000 0.440 588 E N 1.432 121.347 120.200 -0.475 0.000 2.023 588 E HA -0.175 4.174 4.350 -0.003 0.000 0.196 588 E C 1.912 178.445 176.600 -0.113 0.000 1.003 588 E CA 1.159 57.286 56.400 -0.455 0.000 0.809 588 E CB -0.394 28.855 29.700 -0.752 0.000 0.755 588 E HN 0.070 nan 8.360 nan 0.000 0.449 589 V N 0.517 120.455 119.914 0.040 0.000 2.515 589 V HA -0.220 3.898 4.120 -0.003 0.000 0.250 589 V C 1.754 177.905 176.094 0.096 0.000 1.058 589 V CA 2.236 64.627 62.300 0.151 0.000 1.064 589 V CB -0.330 31.616 31.823 0.205 0.000 0.675 589 V HN 0.327 nan 8.190 nan 0.000 0.461 590 E N -0.523 119.697 120.200 0.033 0.000 2.077 590 E HA -0.242 4.107 4.350 -0.003 0.000 0.193 590 E C 2.024 178.644 176.600 0.032 0.000 0.989 590 E CA 1.464 57.878 56.400 0.023 0.000 0.800 590 E CB -0.282 29.411 29.700 -0.011 0.000 0.746 590 E HN 0.702 nan 8.360 nan 0.000 0.452 591 D N 1.088 121.492 120.400 0.006 0.000 2.092 591 D HA -0.173 4.466 4.640 -0.003 0.000 0.193 591 D C 2.082 178.465 176.300 0.138 0.000 0.994 591 D CA 1.044 55.071 54.000 0.045 0.000 0.828 591 D CB -0.020 40.770 40.800 -0.017 0.000 0.963 591 D HN 0.124 nan 8.370 nan 0.000 0.450 592 I N 0.907 121.572 120.570 0.157 0.000 2.163 592 I HA -0.236 3.932 4.170 -0.003 0.000 0.243 592 I C 2.681 178.929 176.117 0.218 0.000 1.085 592 I CA 1.158 62.601 61.300 0.238 0.000 1.347 592 I CB -0.342 37.805 38.000 0.245 0.000 1.044 592 I HN 0.126 nan 8.210 nan 0.000 0.408 593 E N 1.316 121.622 120.200 0.176 0.000 2.058 593 E HA -0.318 4.030 4.350 -0.003 0.000 0.194 593 E C 2.231 178.882 176.600 0.085 0.000 0.997 593 E CA 1.650 58.129 56.400 0.131 0.000 0.801 593 E CB -0.009 29.747 29.700 0.093 0.000 0.746 593 E HN 0.314 nan 8.360 nan 0.000 0.450 594 K N -0.419 120.027 120.400 0.076 0.000 2.009 594 K HA -0.258 4.060 4.320 -0.003 0.000 0.210 594 K C 2.236 178.855 176.600 0.032 0.000 1.049 594 K CA 1.721 58.036 56.287 0.046 0.000 0.929 594 K CB -0.487 32.040 32.500 0.045 0.000 0.714 594 K HN 0.170 nan 8.250 nan 0.000 0.440 595 Y N 1.541 121.780 120.300 -0.102 0.000 2.081 595 Y HA -0.262 4.286 4.550 -0.003 0.000 0.280 595 Y C 1.809 177.628 175.900 -0.135 0.000 1.163 595 Y CA 1.999 59.959 58.100 -0.232 0.000 1.135 595 Y CB -0.344 37.714 38.460 -0.669 0.000 0.970 595 Y HN 0.059 nan 8.280 nan 0.000 0.498 596 L N -1.464 119.728 121.223 -0.051 0.000 2.093 596 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 596 L C 2.314 179.125 176.870 -0.099 0.000 1.085 596 L CA 1.029 55.825 54.840 -0.073 0.000 0.755 596 L CB -0.700 41.420 42.059 0.102 0.000 0.904 596 L HN 0.109 nan 8.230 nan 0.000 0.435 597 V N -0.538 119.343 119.914 -0.054 0.000 2.453 597 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 597 V C 2.030 178.072 176.094 -0.086 0.000 1.048 597 V CA 1.612 63.881 62.300 -0.052 0.000 1.049 597 V CB -0.389 31.423 31.823 -0.019 0.000 0.672 597 V HN 0.378 nan 8.190 nan 0.000 0.457 598 D N -0.550 119.783 120.400 -0.112 0.000 2.103 598 D HA -0.109 4.530 4.640 -0.003 0.000 0.199 598 D C 2.385 178.586 176.300 -0.166 0.000 0.978 598 D CA 1.042 54.971 54.000 -0.118 0.000 0.829 598 D CB -0.117 40.622 40.800 -0.102 0.000 0.981 598 D HN 0.324 nan 8.370 nan 0.000 0.464 599 Q N -0.051 119.576 119.800 -0.289 0.000 2.245 599 Q HA 0.014 4.353 4.340 -0.003 0.000 0.201 599 Q C 2.155 178.035 176.000 -0.199 0.000 0.955 599 Q CA 0.511 56.131 55.803 -0.305 0.000 0.870 599 Q CB 0.528 28.906 28.738 -0.599 0.000 0.945 599 Q HN 0.226 nan 8.270 nan 0.000 0.461 600 V N 0.477 120.287 119.914 -0.173 0.000 2.949 600 V HA -0.028 4.091 4.120 -0.003 0.000 0.245 600 V C 1.200 177.231 176.094 -0.105 0.000 1.086 600 V CA 0.632 62.859 62.300 -0.121 0.000 1.097 600 V CB -0.355 31.394 31.823 -0.123 0.000 0.762 600 V HN 0.307 nan 8.190 nan 0.000 0.470 601 N N 1.084 119.727 118.700 -0.095 0.000 1.347 601 N HA -0.381 4.358 4.740 -0.003 0.000 0.141 601 N C 1.181 176.652 175.510 -0.064 0.000 0.677 601 N CA 2.583 55.589 53.050 -0.073 0.000 1.016 601 N CB -1.475 36.968 38.487 -0.074 0.000 1.268 601 N HN 0.407 nan 8.380 nan 0.000 0.487 602 A N -0.461 122.322 122.820 -0.062 0.000 2.167 602 A HA 0.018 4.336 4.320 -0.003 0.000 0.214 602 A C 1.112 178.662 177.584 -0.057 0.000 1.151 602 A CA 1.696 53.701 52.037 -0.053 0.000 0.735 602 A CB -0.214 18.756 19.000 -0.050 0.000 0.802 602 A HN 0.572 nan 8.150 nan 0.000 0.467 603 D N -0.776 119.580 120.400 -0.073 0.000 2.349 603 D HA 0.118 4.757 4.640 -0.003 0.000 0.214 603 D C -0.014 176.226 176.300 -0.099 0.000 1.063 603 D CA -0.074 53.877 54.000 -0.081 0.000 0.847 603 D CB 0.228 40.973 40.800 -0.093 0.000 0.933 603 D HN 0.360 nan 8.370 nan 0.000 0.513 604 L N 2.417 123.586 121.223 -0.090 0.000 2.361 604 L HA 0.281 4.619 4.340 -0.003 0.000 0.278 604 L C -2.418 174.417 176.870 -0.058 0.000 1.113 604 L CA -1.333 53.450 54.840 -0.096 0.000 0.849 604 L CB 0.579 42.596 42.059 -0.069 0.000 1.155 604 L HN -0.298 nan 8.230 nan 0.000 0.452 605 P HA 0.050 nan 4.420 nan 0.000 0.268 605 P C 0.743 178.047 177.300 0.006 0.000 1.205 605 P CA -0.311 62.781 63.100 -0.014 0.000 0.771 605 P CB 0.410 32.112 31.700 0.003 0.000 0.858 606 C N 1.504 120.811 119.300 0.012 0.000 2.411 606 C HA -0.123 4.336 4.460 -0.003 0.000 0.279 606 C C 1.933 176.939 174.990 0.026 0.000 1.288 606 C CA 0.590 59.617 59.018 0.014 0.000 1.764 606 C CB -1.663 26.084 27.740 0.012 0.000 1.974 606 C HN 0.583 nan 8.230 nan 0.000 0.498 607 E N 1.107 121.334 120.200 0.045 0.000 2.118 607 E HA -0.150 4.198 4.350 -0.003 0.000 0.195 607 E C 2.166 178.802 176.600 0.061 0.000 0.992 607 E CA 1.357 57.795 56.400 0.063 0.000 0.804 607 E CB -0.100 29.660 29.700 0.100 0.000 0.741 607 E HN 0.643 nan 8.360 nan 0.000 0.458 608 I N 1.313 121.924 120.570 0.068 0.000 2.286 608 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 608 I C 2.106 178.257 176.117 0.057 0.000 1.104 608 I CA 1.283 62.643 61.300 0.098 0.000 1.397 608 I CB -1.155 36.910 38.000 0.109 0.000 1.072 608 I HN 0.136 nan 8.210 nan 0.000 0.417 609 E N 0.794 121.013 120.200 0.032 0.000 2.070 609 E HA -0.244 4.104 4.350 -0.003 0.000 0.197 609 E C 2.323 178.908 176.600 -0.025 0.000 1.004 609 E CA 1.342 57.747 56.400 0.009 0.000 0.805 609 E CB -0.165 29.537 29.700 0.004 0.000 0.744 609 E HN 0.479 nan 8.360 nan 0.000 0.451 610 R N 0.525 121.010 120.500 -0.024 0.000 2.092 610 R HA -0.093 4.246 4.340 -0.003 0.000 0.231 610 R C 2.150 178.386 176.300 -0.106 0.000 1.119 610 R CA 0.812 56.885 56.100 -0.046 0.000 0.970 610 R CB -0.084 30.202 30.300 -0.023 0.000 0.864 610 R HN 0.143 nan 8.270 nan 0.000 0.440 611 E N 0.870 120.988 120.200 -0.136 0.000 2.150 611 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 611 E C 2.042 178.316 176.600 -0.543 0.000 0.985 611 E CA 0.875 57.082 56.400 -0.322 0.000 0.814 611 E CB -0.081 29.418 29.700 -0.335 0.000 0.752 611 E HN 0.379 nan 8.360 nan 0.000 0.466 612 I N 0.615 120.967 120.570 -0.363 0.000 2.179 612 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 612 I C 2.427 178.453 176.117 -0.151 0.000 1.088 612 I CA 0.586 61.741 61.300 -0.243 0.000 1.357 612 I CB -0.213 37.793 38.000 0.010 0.000 1.051 612 I HN 0.086 nan 8.210 nan 0.000 0.409 613 L N 1.191 122.349 121.223 -0.109 0.000 2.046 613 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 613 L C 2.553 179.367 176.870 -0.094 0.000 1.077 613 L CA 2.139 56.935 54.840 -0.073 0.000 0.747 613 L CB -0.883 41.144 42.059 -0.055 0.000 0.896 613 L HN 0.207 nan 8.230 nan 0.000 0.432 614 A N -0.827 121.913 122.820 -0.133 0.000 1.978 614 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 614 A C 2.208 179.701 177.584 -0.152 0.000 1.170 614 A CA 1.923 53.876 52.037 -0.140 0.000 0.636 614 A CB -0.932 17.970 19.000 -0.164 0.000 0.810 614 A HN 0.492 nan 8.150 nan 0.000 0.448 615 L N -0.506 120.608 121.223 -0.181 0.000 2.072 615 L HA -0.024 4.315 4.340 -0.003 0.000 0.205 615 L C 2.086 178.925 176.870 -0.053 0.000 1.079 615 L CA 2.211 56.974 54.840 -0.128 0.000 0.752 615 L CB -0.746 41.255 42.059 -0.097 0.000 0.906 615 L HN 0.308 nan 8.230 nan 0.000 0.436 616 K N -0.642 119.738 120.400 -0.035 0.000 2.009 616 K HA -0.200 4.119 4.320 -0.003 0.000 0.210 616 K C 2.110 178.697 176.600 -0.020 0.000 1.049 616 K CA 2.127 58.412 56.287 -0.003 0.000 0.929 616 K CB -0.225 32.274 32.500 -0.003 0.000 0.714 616 K HN 0.482 nan 8.250 nan 0.000 0.440 617 Q N 0.033 119.808 119.800 -0.042 0.000 2.096 617 Q HA -0.182 4.157 4.340 -0.003 0.000 0.204 617 Q C 2.159 178.130 176.000 -0.049 0.000 0.982 617 Q CA 1.507 57.285 55.803 -0.042 0.000 0.850 617 Q CB -0.129 28.579 28.738 -0.050 0.000 0.901 617 Q HN 0.250 nan 8.270 nan 0.000 0.422 618 R N 0.183 120.640 120.500 -0.072 0.000 2.092 618 R HA -0.037 4.301 4.340 -0.003 0.000 0.231 618 R C 2.239 178.501 176.300 -0.063 0.000 1.119 618 R CA 0.986 57.036 56.100 -0.083 0.000 0.970 618 R CB -0.182 30.040 30.300 -0.130 0.000 0.864 618 R HN 0.274 nan 8.270 nan 0.000 0.440 619 I N 0.859 121.405 120.570 -0.041 0.000 2.394 619 I HA -0.242 3.927 4.170 -0.003 0.000 0.251 619 I C 2.358 178.479 176.117 0.007 0.000 1.136 619 I CA 1.319 62.616 61.300 -0.006 0.000 1.425 619 I CB -0.258 37.772 38.000 0.049 0.000 1.079 619 I HN 0.215 nan 8.210 nan 0.000 0.425 620 S N -0.199 115.501 115.700 -0.000 0.000 2.481 620 S HA -0.196 4.272 4.470 -0.003 0.000 0.231 620 S C 1.837 176.434 174.600 -0.004 0.000 0.996 620 S CA 0.730 58.932 58.200 0.002 0.000 0.942 620 S CB -0.163 63.036 63.200 -0.003 0.000 0.768 620 S HN 0.373 nan 8.310 nan 0.000 0.520 621 Q N 1.000 120.791 119.800 -0.015 0.000 2.425 621 Q HA 0.307 4.645 4.340 -0.003 0.000 0.204 621 Q C 0.963 176.956 176.000 -0.012 0.000 0.933 621 Q CA 0.075 55.869 55.803 -0.016 0.000 0.939 621 Q CB -0.070 28.652 28.738 -0.026 0.000 1.044 621 Q HN 0.869 nan 8.270 nan 0.000 0.513 622 M N 0.000 119.595 119.600 -0.008 0.000 2.572 622 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 622 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 622 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411