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 2qf2_1_A DATA FIRST_RESID 10 DATA SEQUENCE DFSAKVIQGS LDSLPQEVRK FVEGNAQLCQ PEYIHICDGS EEEYGRLLAH DATA SEQUENCE MQEEGVIRKL KKYDNCWLAL TDPRDVARIE SKTVIITQEQ RDTVPIPKSG DATA SEQUENCE QSQLGRWMSE EDFEKAFNAR FPGCMKGRTM YVIPFSMGPL GSPLAKIGIE DATA SEQUENCE LTDSPYVVAS MRIMTRMGTS VLEALGDGEF IKCLHSVGCP LPLKKPLVNN DATA SEQUENCE WACNPELTLI AHLPDRREII SFGSGYGGNS LLGKKCFALR IASRLAKEEG DATA SEQUENCE WLAEHMLILG ITNPEGKKKY LAAAFPSACG KTNLAMMNPT LPGWKVECVG DATA SEQUENCE DDIAWMKFDA QGNLRAINPE NGFFGVAPGT SVKTNPNAIK TIQKNTIFTN DATA SEQUENCE VAETSDGGVY WEGIDEPLAP GVTITSWKNK EWRPQDEEPC AHPNSRFCTP DATA SEQUENCE ASQCPIIDPA WESPEGVPIE GIIFGGRRPA GVPLVYEALS WQHGVFVGAA DATA SEQUENCE MRSEATAAAE HKGKVIMHDP FAMRPFFGYN FGKYLAHWLS MAHRPAAKLP DATA SEQUENCE KIFHVNWFRK DKNGKFLWPG FGENSRVLEW MFGRIEGEDS AKLTPIGYVP DATA SEQUENCE KEDALNLKGL GDVNVEELFG ISKEFWEKEV EEIDKYLEDQ VNADLPYEIE DATA SEQUENCE RELRALKQRI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.333 176.300 0.054 0.000 2.045 10 D CA 0.000 54.054 54.000 0.091 0.000 0.868 10 D CB 0.000 40.820 40.800 0.034 0.000 0.688 11 F N 1.701 121.655 119.950 0.007 0.000 2.660 11 F HA 0.142 4.659 4.527 -0.016 0.000 0.302 11 F C 2.161 177.967 175.800 0.010 0.000 1.103 11 F CA -0.011 57.993 58.000 0.006 0.000 1.340 11 F CB 0.514 39.516 39.000 0.002 0.000 1.048 11 F HN 0.253 nan 8.300 nan 0.000 0.551 12 S N 0.495 116.267 115.700 0.120 0.000 2.380 12 S HA -0.306 4.155 4.470 -0.016 0.000 0.229 12 S C 2.434 177.067 174.600 0.054 0.000 1.043 12 S CA 1.469 59.714 58.200 0.075 0.000 1.038 12 S CB -0.400 62.826 63.200 0.042 0.000 0.872 12 S HN 0.472 nan 8.310 nan 0.000 0.456 13 A N 0.793 123.625 122.820 0.020 0.000 2.125 13 A HA -0.054 4.256 4.320 -0.016 0.000 0.219 13 A C 1.861 179.481 177.584 0.061 0.000 1.156 13 A CA 1.175 53.221 52.037 0.015 0.000 0.671 13 A CB -0.232 18.752 19.000 -0.026 0.000 0.794 13 A HN 0.449 nan 8.150 nan 0.000 0.459 14 K N -0.423 120.038 120.400 0.103 0.000 2.374 14 K HA 0.212 4.523 4.320 -0.016 0.000 0.196 14 K C -0.551 176.181 176.600 0.220 0.000 1.023 14 K CA -0.140 56.272 56.287 0.207 0.000 1.103 14 K CB 0.593 33.236 32.500 0.237 0.000 0.848 14 K HN 0.252 nan 8.250 nan 0.000 0.528 15 V N 3.150 123.136 119.914 0.120 0.000 2.432 15 V HA 0.076 4.187 4.120 -0.016 0.000 0.271 15 V C 1.072 177.157 176.094 -0.015 0.000 1.046 15 V CA -0.039 62.294 62.300 0.055 0.000 0.945 15 V CB 0.695 32.538 31.823 0.032 0.000 0.992 15 V HN 0.245 nan 8.190 nan 0.000 0.471 16 I N 1.469 121.995 120.570 -0.073 0.000 4.057 16 I HA 0.428 4.589 4.170 -0.016 0.000 0.334 16 I C 0.564 176.569 176.117 -0.187 0.000 1.308 16 I CA 0.314 61.520 61.300 -0.157 0.000 1.125 16 I CB 0.358 38.189 38.000 -0.282 0.000 1.034 16 I HN 0.627 nan 8.210 nan 0.000 0.401 17 Q N 1.416 121.069 119.800 -0.246 0.000 2.295 17 Q HA 0.532 4.862 4.340 -0.016 0.000 0.268 17 Q C -0.204 175.664 176.000 -0.220 0.000 1.010 17 Q CA 0.053 55.666 55.803 -0.317 0.000 0.856 17 Q CB 2.150 30.475 28.738 -0.689 0.000 1.349 17 Q HN 0.508 nan 8.270 nan 0.000 0.412 18 G N 1.689 110.407 108.800 -0.137 0.000 2.681 18 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.220 18 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.220 18 G C -0.961 173.910 174.900 -0.049 0.000 1.353 18 G CA -0.205 44.848 45.100 -0.079 0.000 0.872 18 G HN 1.012 nan 8.290 nan 0.000 0.557 19 S N -1.503 114.180 115.700 -0.028 0.000 2.548 19 S HA 0.599 5.059 4.470 -0.016 0.000 0.276 19 S C 1.257 175.857 174.600 -0.000 0.000 1.129 19 S CA 0.095 58.289 58.200 -0.011 0.000 0.931 19 S CB 1.423 64.618 63.200 -0.008 0.000 1.068 19 S HN 1.074 nan 8.310 nan 0.000 0.480 20 L N 2.562 123.793 121.223 0.013 0.000 2.131 20 L HA -0.050 4.280 4.340 -0.016 0.000 0.210 20 L C 1.529 178.412 176.870 0.021 0.000 1.092 20 L CA 1.093 55.947 54.840 0.023 0.000 0.759 20 L CB -0.370 41.714 42.059 0.042 0.000 0.903 20 L HN 0.639 nan 8.230 nan 0.000 0.435 21 D N -0.452 119.958 120.400 0.017 0.000 2.178 21 D HA -0.136 4.495 4.640 -0.016 0.000 0.202 21 D C 2.354 178.660 176.300 0.010 0.000 0.974 21 D CA 1.600 55.609 54.000 0.015 0.000 0.841 21 D CB -0.045 40.762 40.800 0.012 0.000 0.953 21 D HN 0.358 nan 8.370 nan 0.000 0.478 22 S N -0.325 115.377 115.700 0.004 0.000 2.496 22 S HA 0.029 4.489 4.470 -0.016 0.000 0.224 22 S C 1.087 175.685 174.600 -0.003 0.000 0.996 22 S CA -0.188 58.012 58.200 -0.001 0.000 0.927 22 S CB -0.283 62.914 63.200 -0.006 0.000 0.774 22 S HN 0.106 nan 8.310 nan 0.000 0.524 23 L N 2.354 123.577 121.223 -0.001 0.000 2.461 23 L HA 0.326 4.656 4.340 -0.016 0.000 0.272 23 L C -2.283 174.588 176.870 0.001 0.000 1.197 23 L CA -2.057 52.778 54.840 -0.007 0.000 0.836 23 L CB -0.128 41.930 42.059 -0.002 0.000 1.105 23 L HN 0.039 nan 8.230 nan 0.000 0.477 24 P HA -0.040 nan 4.420 nan 0.000 0.269 24 P C 0.212 177.538 177.300 0.044 0.000 1.209 24 P CA -0.172 62.936 63.100 0.014 0.000 0.776 24 P CB 0.517 32.219 31.700 0.004 0.000 0.876 25 Q N 2.013 121.847 119.800 0.057 0.000 2.047 25 Q HA -0.312 4.019 4.340 -0.016 0.000 0.211 25 Q C 1.236 177.303 176.000 0.112 0.000 1.005 25 Q CA 1.907 57.753 55.803 0.071 0.000 0.866 25 Q CB -0.146 28.628 28.738 0.061 0.000 0.938 25 Q HN 0.387 nan 8.270 nan 0.000 0.414 26 E N -0.350 119.945 120.200 0.159 0.000 2.208 26 E HA -0.094 4.246 4.350 -0.016 0.000 0.193 26 E C 2.141 178.971 176.600 0.382 0.000 0.988 26 E CA 0.901 57.454 56.400 0.255 0.000 0.828 26 E CB 0.003 29.872 29.700 0.282 0.000 0.763 26 E HN 0.309 nan 8.360 nan 0.000 0.478 27 V N 1.214 121.257 119.914 0.215 0.000 2.358 27 V HA -0.188 3.922 4.120 -0.016 0.000 0.246 27 V C 2.576 178.756 176.094 0.143 0.000 1.047 27 V CA 1.577 63.909 62.300 0.053 0.000 1.035 27 V CB -0.496 31.204 31.823 -0.205 0.000 0.658 27 V HN 0.171 nan 8.190 nan 0.000 0.452 28 R N 0.422 120.981 120.500 0.099 0.000 2.083 28 R HA -0.199 4.131 4.340 -0.016 0.000 0.237 28 R C 2.415 178.778 176.300 0.105 0.000 1.137 28 R CA 1.811 57.959 56.100 0.081 0.000 0.951 28 R CB -0.170 30.167 30.300 0.063 0.000 0.851 28 R HN 0.481 nan 8.270 nan 0.000 0.434 29 K N -0.574 119.914 120.400 0.146 0.000 2.097 29 K HA -0.172 4.139 4.320 -0.016 0.000 0.206 29 K C 1.928 178.644 176.600 0.193 0.000 1.049 29 K CA 1.396 57.770 56.287 0.146 0.000 0.933 29 K CB -0.286 32.300 32.500 0.144 0.000 0.717 29 K HN 0.137 nan 8.250 nan 0.000 0.442 30 F N 1.629 121.646 119.950 0.112 0.000 2.113 30 F HA -0.181 4.336 4.527 -0.017 0.000 0.297 30 F C 1.904 177.744 175.800 0.067 0.000 1.103 30 F CA 1.023 59.097 58.000 0.124 0.000 1.248 30 F CB -0.488 38.671 39.000 0.266 0.000 0.999 30 F HN -0.300 nan 8.300 nan 0.000 0.475 31 V N 0.805 120.643 119.914 -0.126 0.000 2.261 31 V HA -0.290 3.820 4.120 -0.016 0.000 0.246 31 V C 2.390 178.342 176.094 -0.237 0.000 1.047 31 V CA 2.374 64.523 62.300 -0.253 0.000 1.015 31 V CB -0.775 30.986 31.823 -0.103 0.000 0.642 31 V HN 0.343 nan 8.190 nan 0.000 0.446 32 E N 0.262 120.389 120.200 -0.123 0.000 2.072 32 E HA -0.135 4.205 4.350 -0.016 0.000 0.191 32 E C 2.349 178.857 176.600 -0.153 0.000 0.985 32 E CA 1.201 57.521 56.400 -0.132 0.000 0.801 32 E CB -0.507 29.201 29.700 0.014 0.000 0.750 32 E HN 0.646 nan 8.360 nan 0.000 0.452 33 G N 1.786 110.545 108.800 -0.068 0.000 2.440 33 G HA2 -0.274 3.676 3.960 -0.016 0.000 0.218 33 G HA3 -0.274 3.676 3.960 -0.016 0.000 0.218 33 G C 1.475 176.325 174.900 -0.084 0.000 1.154 33 G CA 0.683 45.764 45.100 -0.032 0.000 0.767 33 G HN 0.145 nan 8.290 nan 0.000 0.552 34 N N 0.862 119.461 118.700 -0.169 0.000 2.354 34 N HA 0.027 4.758 4.740 -0.016 0.000 0.179 34 N C 2.508 177.876 175.510 -0.236 0.000 1.021 34 N CA 0.862 53.809 53.050 -0.172 0.000 0.887 34 N CB -0.118 38.217 38.487 -0.252 0.000 0.974 34 N HN 0.314 nan 8.380 nan 0.000 0.437 35 A N 1.435 124.003 122.820 -0.419 0.000 1.902 35 A HA -0.179 4.131 4.320 -0.016 0.000 0.217 35 A C 2.174 179.351 177.584 -0.678 0.000 1.181 35 A CA 1.231 52.819 52.037 -0.748 0.000 0.623 35 A CB -0.567 17.617 19.000 -1.359 0.000 0.818 35 A HN 0.276 nan 8.150 nan 0.000 0.443 36 Q N -1.089 118.459 119.800 -0.420 0.000 2.096 36 Q HA -0.183 4.147 4.340 -0.016 0.000 0.204 36 Q C 2.111 178.130 176.000 0.033 0.000 0.982 36 Q CA 1.696 57.506 55.803 0.012 0.000 0.850 36 Q CB -0.339 28.448 28.738 0.083 0.000 0.901 36 Q HN 0.642 nan 8.270 nan 0.000 0.422 37 L N -0.486 120.732 121.223 -0.009 0.000 2.023 37 L HA -0.108 4.223 4.340 -0.016 0.000 0.205 37 L C 1.929 178.815 176.870 0.026 0.000 1.073 37 L CA 1.730 56.589 54.840 0.033 0.000 0.745 37 L CB -0.414 41.685 42.059 0.067 0.000 0.900 37 L HN 0.240 nan 8.230 nan 0.000 0.435 38 C N -0.330 118.974 119.300 0.006 0.000 2.514 38 C HA 0.138 4.588 4.460 -0.016 0.000 0.271 38 C C 1.091 176.088 174.990 0.012 0.000 1.399 38 C CA 0.004 59.038 59.018 0.028 0.000 1.765 38 C CB -1.195 26.572 27.740 0.046 0.000 1.893 38 C HN 0.714 nan 8.230 nan 0.000 0.531 39 Q N -0.634 119.175 119.800 0.016 0.000 2.460 39 Q HA -0.152 4.179 4.340 -0.016 0.000 0.311 39 Q C -2.404 173.632 176.000 0.060 0.000 1.396 39 Q CA 0.042 55.899 55.803 0.089 0.000 0.838 39 Q CB -1.423 27.360 28.738 0.075 0.000 1.140 39 Q HN 0.495 nan 8.270 nan 0.000 0.415 40 P HA -0.072 nan 4.420 nan 0.000 0.272 40 P C 0.301 177.609 177.300 0.014 0.000 1.230 40 P CA 0.141 63.243 63.100 0.003 0.000 0.788 40 P CB 0.853 32.538 31.700 -0.026 0.000 0.949 41 E N 0.643 120.779 120.200 -0.108 0.000 2.107 41 E HA -0.116 4.224 4.350 -0.016 0.000 0.191 41 E C -0.294 176.041 176.600 -0.442 0.000 0.982 41 E CA 1.097 57.300 56.400 -0.329 0.000 0.809 41 E CB 0.077 29.480 29.700 -0.496 0.000 0.756 41 E HN 0.422 nan 8.360 nan 0.000 0.459 42 Y N -1.011 119.297 120.300 0.014 0.000 2.581 42 Y HA 0.476 5.016 4.550 -0.016 0.000 0.345 42 Y C -0.473 175.404 175.900 -0.039 0.000 1.036 42 Y CA -1.062 57.035 58.100 -0.005 0.000 1.042 42 Y CB 1.506 39.938 38.460 -0.046 0.000 1.289 42 Y HN -0.162 nan 8.280 nan 0.000 0.471 43 I N 1.532 122.206 120.570 0.172 0.000 2.436 43 I HA 0.293 4.453 4.170 -0.016 0.000 0.289 43 I C -1.147 174.989 176.117 0.031 0.000 1.010 43 I CA -0.589 60.741 61.300 0.051 0.000 1.098 43 I CB 1.732 39.763 38.000 0.052 0.000 1.266 43 I HN 0.635 nan 8.210 nan 0.000 0.434 44 H N 6.718 125.713 119.070 -0.125 0.000 2.638 44 H HA 0.533 5.080 4.556 -0.016 0.000 0.317 44 H C -0.942 174.402 175.328 0.026 0.000 1.006 44 H CA -0.529 55.474 56.048 -0.075 0.000 1.222 44 H CB 1.009 30.674 29.762 -0.160 0.000 1.419 44 H HN 0.481 nan 8.280 nan 0.000 0.489 45 I N 6.012 126.556 120.570 -0.044 0.000 2.322 45 I HA 0.072 4.232 4.170 -0.016 0.000 0.292 45 I C 0.157 176.323 176.117 0.082 0.000 1.060 45 I CA -0.448 60.878 61.300 0.044 0.000 1.309 45 I CB 0.297 38.290 38.000 -0.012 0.000 1.415 45 I HN 0.625 nan 8.210 nan 0.000 0.492 46 C N 5.158 124.613 119.300 0.258 0.000 2.642 46 C HA 0.010 4.461 4.460 -0.016 0.000 0.420 46 C C 1.555 176.624 174.990 0.131 0.000 1.349 46 C CA -0.351 58.831 59.018 0.273 0.000 1.821 46 C CB -0.248 27.636 27.740 0.240 0.000 2.637 46 C HN 0.825 nan 8.230 nan 0.000 0.605 47 D N -0.102 120.369 120.400 0.118 0.000 2.389 47 D HA 0.167 4.798 4.640 -0.016 0.000 0.206 47 D C 1.481 177.814 176.300 0.055 0.000 1.055 47 D CA 0.712 54.750 54.000 0.063 0.000 0.856 47 D CB -0.267 40.557 40.800 0.041 0.000 0.957 47 D HN 0.943 nan 8.370 nan 0.000 0.509 48 G N 0.590 109.430 108.800 0.066 0.000 2.184 48 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.264 48 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.264 48 G C 0.460 175.369 174.900 0.014 0.000 0.975 48 G CA 0.667 45.781 45.100 0.022 0.000 0.642 48 G HN 0.895 nan 8.290 nan 0.000 0.536 49 S N -0.348 115.381 115.700 0.048 0.000 2.584 49 S HA 0.464 4.924 4.470 -0.016 0.000 0.270 49 S C 1.234 175.883 174.600 0.083 0.000 1.346 49 S CA 0.760 58.992 58.200 0.053 0.000 1.018 49 S CB 1.779 65.014 63.200 0.059 0.000 0.899 49 S HN 0.557 nan 8.310 nan 0.000 0.542 50 E N 1.094 121.346 120.200 0.087 0.000 2.153 50 E HA -0.145 4.196 4.350 -0.016 0.000 0.194 50 E C 1.487 178.186 176.600 0.166 0.000 0.988 50 E CA 1.707 58.195 56.400 0.147 0.000 0.811 50 E CB -0.403 29.369 29.700 0.121 0.000 0.746 50 E HN 0.777 nan 8.360 nan 0.000 0.466 51 E N 0.713 120.982 120.200 0.114 0.000 2.031 51 E HA -0.186 4.155 4.350 -0.016 0.000 0.193 51 E C 1.945 178.606 176.600 0.102 0.000 0.994 51 E CA 1.478 57.935 56.400 0.095 0.000 0.800 51 E CB -0.391 29.352 29.700 0.072 0.000 0.752 51 E HN 0.514 nan 8.360 nan 0.000 0.447 52 E N -0.523 119.749 120.200 0.120 0.000 2.070 52 E HA -0.286 4.055 4.350 -0.016 0.000 0.197 52 E C 1.978 178.653 176.600 0.125 0.000 1.004 52 E CA 1.192 57.674 56.400 0.137 0.000 0.805 52 E CB -0.252 29.551 29.700 0.171 0.000 0.744 52 E HN 0.329 nan 8.360 nan 0.000 0.451 53 Y N 0.609 120.903 120.300 -0.009 0.000 2.114 53 Y HA -0.069 4.471 4.550 -0.017 0.000 0.284 53 Y C 2.227 178.087 175.900 -0.066 0.000 1.143 53 Y CA 2.050 60.117 58.100 -0.054 0.000 1.135 53 Y CB -0.929 37.510 38.460 -0.034 0.000 0.980 53 Y HN 0.109 nan 8.280 nan 0.000 0.499 54 G N -0.134 108.635 108.800 -0.052 0.000 2.418 54 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.217 54 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.217 54 G C 1.817 176.655 174.900 -0.103 0.000 1.158 54 G CA 0.831 45.860 45.100 -0.117 0.000 0.771 54 G HN 0.371 nan 8.290 nan 0.000 0.545 55 R N -0.819 119.661 120.500 -0.033 0.000 2.092 55 R HA 0.078 4.409 4.340 -0.016 0.000 0.231 55 R C 2.419 178.697 176.300 -0.037 0.000 1.119 55 R CA 0.729 56.823 56.100 -0.010 0.000 0.970 55 R CB -0.425 29.889 30.300 0.024 0.000 0.864 55 R HN 0.327 nan 8.270 nan 0.000 0.440 56 L N 1.026 122.199 121.223 -0.083 0.000 2.093 56 L HA -0.103 4.228 4.340 -0.016 0.000 0.208 56 L C 1.921 178.664 176.870 -0.211 0.000 1.085 56 L CA 1.539 56.318 54.840 -0.102 0.000 0.755 56 L CB -0.301 41.668 42.059 -0.150 0.000 0.904 56 L HN 0.124 nan 8.230 nan 0.000 0.435 57 L N -0.942 120.022 121.223 -0.433 0.000 2.046 57 L HA -0.192 4.138 4.340 -0.016 0.000 0.208 57 L C 2.628 179.163 176.870 -0.559 0.000 1.077 57 L CA 1.282 55.654 54.840 -0.781 0.000 0.747 57 L CB -0.872 40.378 42.059 -1.348 0.000 0.896 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 A N -1.233 121.437 122.820 -0.250 0.000 1.933 58 A HA -0.270 4.040 4.320 -0.016 0.000 0.218 58 A C 2.266 179.874 177.584 0.039 0.000 1.175 58 A CA 1.627 53.659 52.037 -0.008 0.000 0.628 58 A CB -0.931 18.109 19.000 0.068 0.000 0.814 58 A HN 0.549 nan 8.150 nan 0.000 0.444 59 H N -0.610 118.419 119.070 -0.068 0.000 2.321 59 H HA -0.081 4.465 4.556 -0.016 0.000 0.300 59 H C 2.018 177.331 175.328 -0.025 0.000 1.087 59 H CA 1.893 57.923 56.048 -0.028 0.000 1.319 59 H CB -0.129 29.619 29.762 -0.023 0.000 1.379 59 H HN 0.474 nan 8.280 nan 0.000 0.501 60 M N 0.470 119.944 119.600 -0.210 0.000 2.159 60 M HA -0.208 4.263 4.480 -0.016 0.000 0.263 60 M C 2.658 178.896 176.300 -0.102 0.000 1.063 60 M CA 1.649 56.819 55.300 -0.217 0.000 1.110 60 M CB -0.262 32.241 32.600 -0.161 0.000 1.374 60 M HN 0.369 nan 8.290 nan 0.000 0.411 61 Q N 0.589 120.368 119.800 -0.035 0.000 2.050 61 Q HA -0.263 4.067 4.340 -0.016 0.000 0.202 61 Q C 1.900 177.938 176.000 0.062 0.000 0.980 61 Q CA 1.888 57.752 55.803 0.103 0.000 0.840 61 Q CB 0.000 28.891 28.738 0.254 0.000 0.898 61 Q HN 0.363 nan 8.270 nan 0.000 0.424 62 E N 0.796 121.013 120.200 0.028 0.000 2.110 62 E HA -0.179 4.161 4.350 -0.016 0.000 0.193 62 E C 1.152 177.747 176.600 -0.009 0.000 0.988 62 E CA 1.479 57.898 56.400 0.031 0.000 0.804 62 E CB 0.037 29.777 29.700 0.067 0.000 0.745 62 E HN 0.406 nan 8.360 nan 0.000 0.458 63 E N -1.149 118.995 120.200 -0.093 0.000 2.502 63 E HA 0.069 4.409 4.350 -0.016 0.000 0.194 63 E C 0.665 177.249 176.600 -0.028 0.000 1.062 63 E CA 0.370 56.715 56.400 -0.091 0.000 0.867 63 E CB 0.036 29.607 29.700 -0.215 0.000 0.888 63 E HN 0.445 nan 8.360 nan 0.000 0.510 64 G N 0.931 109.736 108.800 0.008 0.000 2.153 64 G HA2 -0.293 3.657 3.960 -0.016 0.000 0.252 64 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.252 64 G C 0.946 175.888 174.900 0.069 0.000 0.994 64 G CA 0.472 45.600 45.100 0.048 0.000 0.698 64 G HN 0.261 nan 8.290 nan 0.000 0.521 65 V N 0.306 120.251 119.914 0.052 0.000 2.649 65 V HA 0.254 4.364 4.120 -0.016 0.000 0.248 65 V C 1.540 177.739 176.094 0.174 0.000 1.054 65 V CA 2.000 64.357 62.300 0.095 0.000 1.073 65 V CB -0.333 31.505 31.823 0.025 0.000 0.699 65 V HN 0.794 nan 8.190 nan 0.000 0.463 66 I N -2.685 117.984 120.570 0.166 0.000 3.074 66 I HA 0.634 4.795 4.170 -0.016 0.000 0.310 66 I C -0.622 175.669 176.117 0.289 0.000 1.153 66 I CA -1.159 60.294 61.300 0.256 0.000 0.993 66 I CB 2.353 40.522 38.000 0.281 0.000 1.237 66 I HN -0.197 nan 8.210 nan 0.000 0.443 67 R N 2.060 122.760 120.500 0.334 0.000 2.637 67 R HA 0.469 4.799 4.340 -0.016 0.000 0.291 67 R C -0.852 175.643 176.300 0.325 0.000 0.963 67 R CA -1.012 55.258 56.100 0.285 0.000 0.901 67 R CB 2.442 32.851 30.300 0.182 0.000 1.160 67 R HN 0.570 nan 8.270 nan 0.000 0.457 68 K N 2.762 123.239 120.400 0.129 0.000 2.276 68 K HA 0.227 4.537 4.320 -0.016 0.000 0.283 68 K C -0.680 175.809 176.600 -0.184 0.000 1.044 68 K CA -0.295 55.800 56.287 -0.320 0.000 0.944 68 K CB 0.632 32.798 32.500 -0.556 0.000 1.012 68 K HN 0.419 nan 8.250 nan 0.000 0.472 69 L N 6.464 127.569 121.223 -0.197 0.000 2.268 69 L HA 0.186 4.516 4.340 -0.016 0.000 0.289 69 L C 1.318 178.113 176.870 -0.125 0.000 1.064 69 L CA -0.223 54.591 54.840 -0.044 0.000 0.824 69 L CB 0.850 43.019 42.059 0.183 0.000 1.202 69 L HN 0.718 nan 8.230 nan 0.000 0.433 70 K N 2.202 122.504 120.400 -0.164 0.000 2.365 70 K HA -0.137 4.174 4.320 -0.016 0.000 0.199 70 K C 1.638 178.085 176.600 -0.254 0.000 1.045 70 K CA 0.878 57.055 56.287 -0.183 0.000 0.962 70 K CB 0.112 32.530 32.500 -0.138 0.000 0.759 70 K HN 0.411 nan 8.250 nan 0.000 0.469 71 K N 0.062 120.191 120.400 -0.452 0.000 2.288 71 K HA -0.039 4.271 4.320 -0.016 0.000 0.201 71 K C -0.421 175.792 176.600 -0.646 0.000 1.048 71 K CA 0.663 56.548 56.287 -0.670 0.000 0.956 71 K CB 0.127 32.005 32.500 -1.036 0.000 0.746 71 K HN 0.143 nan 8.250 nan 0.000 0.461 72 Y N -0.111 120.153 120.300 -0.059 0.000 2.621 72 Y HA 0.221 4.761 4.550 -0.016 0.000 0.334 72 Y C -0.370 175.502 175.900 -0.046 0.000 1.074 72 Y CA -2.139 55.942 58.100 -0.031 0.000 1.149 72 Y CB 0.536 39.003 38.460 0.012 0.000 1.302 72 Y HN -0.132 nan 8.280 nan 0.000 0.501 73 D N 1.656 122.160 120.400 0.172 0.000 2.352 73 D HA 0.014 4.644 4.640 -0.016 0.000 0.245 73 D C 0.225 176.583 176.300 0.098 0.000 1.224 73 D CA 0.466 54.523 54.000 0.096 0.000 0.879 73 D CB -0.336 40.521 40.800 0.095 0.000 1.057 73 D HN 0.683 nan 8.370 nan 0.000 0.491 74 N N 2.972 121.688 118.700 0.027 0.000 2.738 74 N HA -0.212 4.518 4.740 -0.016 0.000 0.249 74 N C -1.157 174.380 175.510 0.045 0.000 1.047 74 N CA 0.092 53.172 53.050 0.050 0.000 0.707 74 N CB -1.102 37.513 38.487 0.214 0.000 0.937 74 N HN 0.311 nan 8.380 nan 0.000 0.545 75 C N 0.408 119.630 119.300 -0.130 0.000 2.435 75 C HA 0.727 5.177 4.460 -0.016 0.000 0.333 75 C C -0.068 174.774 174.990 -0.247 0.000 1.202 75 C CA -0.515 58.533 59.018 0.050 0.000 1.830 75 C CB 0.493 28.407 27.740 0.290 0.000 2.326 75 C HN 0.486 nan 8.230 nan 0.000 0.507 76 W N 1.549 123.032 121.300 0.305 0.000 3.031 76 W HA 0.714 5.364 4.660 -0.017 0.000 0.337 76 W C -0.900 175.829 176.519 0.351 0.000 1.187 76 W CA -0.733 56.766 57.345 0.257 0.000 1.166 76 W CB 1.032 30.589 29.460 0.162 0.000 1.437 76 W HN 0.342 nan 8.180 nan 0.000 0.551 77 L N 2.450 123.991 121.223 0.530 0.000 2.406 77 L HA 0.892 5.223 4.340 -0.016 0.000 0.272 77 L C -0.851 176.245 176.870 0.377 0.000 0.980 77 L CA -0.772 54.329 54.840 0.436 0.000 0.831 77 L CB 1.276 43.525 42.059 0.317 0.000 1.253 77 L HN 0.520 nan 8.230 nan 0.000 0.406 78 A N 6.033 129.073 122.820 0.366 0.000 2.318 78 A HA 0.816 5.126 4.320 -0.016 0.000 0.324 78 A C -1.279 176.398 177.584 0.156 0.000 1.170 78 A CA -0.514 51.695 52.037 0.286 0.000 0.810 78 A CB 0.761 19.982 19.000 0.369 0.000 1.198 78 A HN 0.705 nan 8.150 nan 0.000 0.484 79 L N 2.925 124.212 121.223 0.107 0.000 2.325 79 L HA 0.474 4.805 4.340 -0.016 0.000 0.281 79 L C 0.751 177.558 176.870 -0.105 0.000 1.004 79 L CA -0.610 54.266 54.840 0.060 0.000 0.823 79 L CB 1.884 44.005 42.059 0.103 0.000 1.236 79 L HN 0.913 nan 8.230 nan 0.000 0.415 80 T N -2.153 112.207 114.554 -0.323 0.000 2.862 80 T HA 0.191 4.531 4.350 -0.016 0.000 0.276 80 T C -0.014 174.495 174.700 -0.319 0.000 0.974 80 T CA -0.834 60.763 62.100 -0.838 0.000 0.966 80 T CB 1.596 69.633 68.868 -1.386 0.000 1.072 80 T HN 0.458 nan 8.240 nan 0.000 0.538 81 D N 1.859 122.103 120.400 -0.260 0.000 2.450 81 D HA 0.092 4.722 4.640 -0.016 0.000 0.247 81 D C -1.121 175.165 176.300 -0.023 0.000 1.162 81 D CA -1.898 52.105 54.000 0.004 0.000 0.879 81 D CB 1.252 42.180 40.800 0.213 0.000 1.163 81 D HN 0.297 nan 8.370 nan 0.000 0.472 82 P HA -0.082 nan 4.420 nan 0.000 0.231 82 P C 0.780 178.124 177.300 0.073 0.000 1.158 82 P CA 0.664 63.849 63.100 0.142 0.000 0.763 82 P CB 0.256 32.028 31.700 0.120 0.000 0.805 83 R N -0.525 120.002 120.500 0.045 0.000 2.299 83 R HA 0.049 4.379 4.340 -0.016 0.000 0.197 83 R C 0.299 176.607 176.300 0.015 0.000 0.971 83 R CA 0.398 56.521 56.100 0.038 0.000 1.030 83 R CB -0.072 30.262 30.300 0.057 0.000 0.932 83 R HN 0.072 nan 8.270 nan 0.000 0.477 84 D N 0.236 120.627 120.400 -0.014 0.000 2.412 84 D HA 0.088 4.719 4.640 -0.016 0.000 0.276 84 D C 0.337 176.456 176.300 -0.302 0.000 1.196 84 D CA -0.309 53.687 54.000 -0.007 0.000 0.905 84 D CB 1.269 42.235 40.800 0.277 0.000 1.081 84 D HN -0.046 nan 8.370 nan 0.000 0.502 85 V N 0.291 119.853 119.914 -0.587 0.000 3.411 85 V HA 0.843 4.953 4.120 -0.016 0.000 0.287 85 V C 0.516 175.735 176.094 -1.458 0.000 1.543 85 V CA 0.405 61.974 62.300 -1.218 0.000 1.028 85 V CB -0.122 31.057 31.823 -1.074 0.000 0.840 85 V HN 0.426 nan 8.190 nan 0.000 0.435 86 A N 0.167 122.516 122.820 -0.784 0.000 2.536 86 A HA 0.745 5.055 4.320 -0.016 0.000 0.293 86 A C -0.673 176.899 177.584 -0.021 0.000 1.119 86 A CA -1.061 50.791 52.037 -0.308 0.000 0.654 86 A CB 0.852 19.762 19.000 -0.151 0.000 1.291 86 A HN 0.232 nan 8.150 nan 0.000 0.439 87 R N -0.450 120.112 120.500 0.103 0.000 2.694 87 R HA 0.428 4.758 4.340 -0.016 0.000 0.268 87 R C -0.897 175.432 176.300 0.047 0.000 1.061 87 R CA 0.406 56.581 56.100 0.127 0.000 1.133 87 R CB 0.186 30.584 30.300 0.162 0.000 1.020 87 R HN 0.509 nan 8.270 nan 0.000 0.475 88 I N 2.013 122.620 120.570 0.061 0.000 2.466 88 I HA 0.103 4.263 4.170 -0.016 0.000 0.279 88 I C 0.690 176.824 176.117 0.029 0.000 1.033 88 I CA -0.213 61.097 61.300 0.017 0.000 1.123 88 I CB 1.689 39.710 38.000 0.034 0.000 1.237 88 I HN 0.657 nan 8.210 nan 0.000 0.460 89 E N 2.244 122.431 120.200 -0.020 0.000 2.204 89 E HA -0.168 4.173 4.350 -0.016 0.000 0.195 89 E C 1.972 178.593 176.600 0.036 0.000 0.990 89 E CA 1.510 57.913 56.400 0.005 0.000 0.821 89 E CB 0.196 29.896 29.700 -0.001 0.000 0.750 89 E HN 0.762 nan 8.360 nan 0.000 0.477 90 S N 0.455 116.167 115.700 0.020 0.000 2.489 90 S HA -0.022 4.438 4.470 -0.016 0.000 0.228 90 S C 1.491 176.132 174.600 0.068 0.000 0.995 90 S CA 0.576 58.802 58.200 0.043 0.000 0.934 90 S CB 0.092 63.307 63.200 0.024 0.000 0.771 90 S HN 0.050 nan 8.310 nan 0.000 0.522 91 K N 1.136 121.584 120.400 0.081 0.000 2.455 91 K HA 0.238 4.548 4.320 -0.016 0.000 0.206 91 K C -0.725 175.964 176.600 0.148 0.000 1.027 91 K CA -0.037 56.317 56.287 0.111 0.000 1.113 91 K CB 0.934 33.500 32.500 0.111 0.000 0.850 91 K HN 0.199 nan 8.250 nan 0.000 0.503 92 T N 1.644 116.286 114.554 0.147 0.000 2.772 92 T HA 0.368 4.709 4.350 -0.016 0.000 0.288 92 T C -0.528 174.286 174.700 0.190 0.000 0.994 92 T CA -0.694 61.527 62.100 0.202 0.000 0.951 92 T CB 1.367 70.354 68.868 0.198 0.000 0.933 92 T HN 0.009 nan 8.240 nan 0.000 0.447 93 V N 1.427 121.482 119.914 0.233 0.000 2.962 93 V HA 0.771 4.881 4.120 -0.016 0.000 0.313 93 V C -1.003 175.217 176.094 0.211 0.000 1.099 93 V CA -1.191 61.212 62.300 0.171 0.000 0.971 93 V CB 2.008 33.892 31.823 0.103 0.000 1.028 93 V HN 0.812 nan 8.190 nan 0.000 0.430 94 I N 3.029 123.677 120.570 0.130 0.000 2.465 94 I HA 0.516 4.676 4.170 -0.016 0.000 0.291 94 I C -1.235 174.906 176.117 0.039 0.000 1.014 94 I CA -0.610 60.759 61.300 0.115 0.000 1.093 94 I CB 2.123 40.201 38.000 0.130 0.000 1.267 94 I HN 0.510 nan 8.210 nan 0.000 0.431 95 I N 5.501 126.043 120.570 -0.046 0.000 2.321 95 I HA 0.407 4.567 4.170 -0.016 0.000 0.291 95 I C 0.309 176.466 176.117 0.067 0.000 0.998 95 I CA 0.161 61.395 61.300 -0.109 0.000 1.227 95 I CB 1.691 39.543 38.000 -0.246 0.000 1.368 95 I HN 0.611 nan 8.210 nan 0.000 0.466 96 T N 0.974 115.691 114.554 0.272 0.000 2.864 96 T HA 0.297 4.638 4.350 -0.016 0.000 0.299 96 T C 0.433 175.371 174.700 0.396 0.000 1.166 96 T CA -0.748 61.527 62.100 0.292 0.000 1.007 96 T CB 1.565 70.594 68.868 0.270 0.000 1.219 96 T HN 0.568 nan 8.240 nan 0.000 0.506 97 Q N 0.003 119.934 119.800 0.219 0.000 2.096 97 Q HA -0.088 4.243 4.340 -0.016 0.000 0.204 97 Q C -0.088 176.042 176.000 0.217 0.000 0.982 97 Q CA 1.366 57.285 55.803 0.193 0.000 0.850 97 Q CB 0.184 28.978 28.738 0.092 0.000 0.901 97 Q HN 0.603 nan 8.270 nan 0.000 0.422 98 E N 0.022 120.278 120.200 0.093 0.000 2.187 98 E HA 0.029 4.369 4.350 -0.016 0.000 0.268 98 E C -0.294 176.041 176.600 -0.442 0.000 0.896 98 E CA -0.230 56.093 56.400 -0.129 0.000 0.766 98 E CB 1.721 31.354 29.700 -0.112 0.000 1.142 98 E HN 0.303 nan 8.360 nan 0.000 0.408 99 Q N 3.121 122.256 119.800 -1.108 0.000 2.135 99 Q HA -0.210 4.120 4.340 -0.016 0.000 0.204 99 Q C 1.793 177.405 176.000 -0.647 0.000 0.981 99 Q CA 1.641 56.454 55.803 -1.650 0.000 0.856 99 Q CB 0.138 27.877 28.738 -1.664 0.000 0.902 99 Q HN 0.387 nan 8.270 nan 0.000 0.425 100 R N -0.065 120.191 120.500 -0.406 0.000 2.189 100 R HA -0.129 4.201 4.340 -0.016 0.000 0.223 100 R C 0.978 177.204 176.300 -0.123 0.000 1.092 100 R CA 1.445 57.416 56.100 -0.214 0.000 0.989 100 R CB 0.106 30.308 30.300 -0.163 0.000 0.876 100 R HN 0.354 nan 8.270 nan 0.000 0.457 101 D N -0.942 119.393 120.400 -0.109 0.000 2.269 101 D HA -0.070 4.560 4.640 -0.016 0.000 0.208 101 D C 1.213 177.548 176.300 0.058 0.000 0.963 101 D CA 1.190 55.184 54.000 -0.010 0.000 0.864 101 D CB 0.227 41.028 40.800 0.001 0.000 0.936 101 D HN 0.209 nan 8.370 nan 0.000 0.505 102 T N -0.311 114.259 114.554 0.027 0.000 3.021 102 T HA 0.104 4.444 4.350 -0.016 0.000 0.245 102 T C 0.868 175.605 174.700 0.062 0.000 1.028 102 T CA 0.300 62.467 62.100 0.112 0.000 1.139 102 T CB 0.731 69.744 68.868 0.241 0.000 0.884 102 T HN 0.008 nan 8.240 nan 0.000 0.457 103 V N -0.967 118.943 119.914 -0.007 0.000 3.049 103 V HA 0.645 4.755 4.120 -0.016 0.000 0.309 103 V C -3.282 172.771 176.094 -0.068 0.000 1.148 103 V CA -3.316 58.968 62.300 -0.026 0.000 0.990 103 V CB 1.856 33.682 31.823 0.005 0.000 1.039 103 V HN -0.164 nan 8.190 nan 0.000 0.430 104 P HA 0.278 nan 4.420 nan 0.000 0.269 104 P C -0.488 176.761 177.300 -0.085 0.000 1.209 104 P CA -0.141 62.911 63.100 -0.080 0.000 0.776 104 P CB 0.280 31.932 31.700 -0.080 0.000 0.876 105 I N 4.208 124.723 120.570 -0.092 0.000 2.406 105 I HA 0.127 4.287 4.170 -0.016 0.000 0.293 105 I C -1.898 174.175 176.117 -0.073 0.000 1.101 105 I CA -2.786 58.462 61.300 -0.086 0.000 1.334 105 I CB -0.325 37.619 38.000 -0.093 0.000 1.421 105 I HN 0.154 nan 8.210 nan 0.000 0.513 106 P HA 0.167 nan 4.420 nan 0.000 0.275 106 P C 0.471 177.738 177.300 -0.054 0.000 1.227 106 P CA -0.414 62.645 63.100 -0.068 0.000 0.781 106 P CB 1.202 32.868 31.700 -0.056 0.000 0.906 107 K N 1.430 121.795 120.400 -0.059 0.000 2.063 107 K HA -0.110 4.200 4.320 -0.016 0.000 0.208 107 K C 1.976 178.557 176.600 -0.031 0.000 1.048 107 K CA 2.197 58.458 56.287 -0.044 0.000 0.928 107 K CB -0.396 32.077 32.500 -0.045 0.000 0.713 107 K HN 0.562 nan 8.250 nan 0.000 0.442 108 S N -0.861 114.820 115.700 -0.031 0.000 2.489 108 S HA 0.048 4.509 4.470 -0.016 0.000 0.228 108 S C 1.561 176.157 174.600 -0.008 0.000 0.995 108 S CA 0.723 58.913 58.200 -0.017 0.000 0.934 108 S CB 0.237 63.429 63.200 -0.014 0.000 0.771 108 S HN 0.486 nan 8.310 nan 0.000 0.522 109 G N 0.216 109.010 108.800 -0.010 0.000 2.194 109 G HA2 -0.206 3.745 3.960 -0.016 0.000 0.236 109 G HA3 -0.206 3.745 3.960 -0.016 0.000 0.236 109 G C -0.129 174.780 174.900 0.014 0.000 0.987 109 G CA 0.041 45.142 45.100 0.002 0.000 0.635 109 G HN 0.565 nan 8.290 nan 0.000 0.520 110 Q N 0.885 120.693 119.800 0.012 0.000 2.363 110 Q HA 0.533 4.864 4.340 -0.016 0.000 0.265 110 Q C -0.439 175.570 176.000 0.015 0.000 1.032 110 Q CA -0.183 55.635 55.803 0.025 0.000 0.746 110 Q CB 1.801 30.558 28.738 0.031 0.000 1.237 110 Q HN 0.235 nan 8.270 nan 0.000 0.475 111 S N 2.200 117.913 115.700 0.021 0.000 2.548 111 S HA 0.085 4.545 4.470 -0.016 0.000 0.277 111 S C 0.473 175.088 174.600 0.025 0.000 1.315 111 S CA -0.000 58.205 58.200 0.008 0.000 1.050 111 S CB 0.545 63.753 63.200 0.014 0.000 0.918 111 S HN 0.586 nan 8.310 nan 0.000 0.497 112 Q N 3.875 123.683 119.800 0.015 0.000 2.189 112 Q HA 0.338 4.668 4.340 -0.016 0.000 0.221 112 Q C 0.227 176.242 176.000 0.025 0.000 0.848 112 Q CA 0.045 55.870 55.803 0.036 0.000 1.007 112 Q CB 0.264 29.045 28.738 0.073 0.000 1.116 112 Q HN 0.662 nan 8.270 nan 0.000 0.481 113 L N -0.754 120.476 121.223 0.011 0.000 3.069 113 L HA 0.449 4.779 4.340 -0.016 0.000 0.271 113 L C 0.544 177.458 176.870 0.073 0.000 1.201 113 L CA -0.360 54.487 54.840 0.013 0.000 1.015 113 L CB 1.124 43.129 42.059 -0.089 0.000 1.371 113 L HN 0.232 nan 8.230 nan 0.000 0.574 114 G N 0.431 109.268 108.800 0.063 0.000 2.359 114 G HA2 0.173 4.124 3.960 -0.016 0.000 0.293 114 G HA3 0.173 4.124 3.960 -0.016 0.000 0.293 114 G C -1.822 173.137 174.900 0.099 0.000 1.300 114 G CA -0.904 44.244 45.100 0.081 0.000 0.888 114 G HN -0.032 nan 8.290 nan 0.000 0.541 115 R N -0.662 119.915 120.500 0.128 0.000 2.510 115 R HA 0.480 4.811 4.340 -0.016 0.000 0.294 115 R C -1.563 174.867 176.300 0.217 0.000 1.056 115 R CA -0.794 55.401 56.100 0.158 0.000 0.918 115 R CB 1.375 31.747 30.300 0.121 0.000 1.187 115 R HN 0.740 nan 8.270 nan 0.000 0.437 116 W N 6.583 127.913 121.300 0.051 0.000 2.438 116 W HA 0.507 5.156 4.660 -0.017 0.000 0.324 116 W C -1.201 175.357 176.519 0.065 0.000 1.119 116 W CA -0.828 56.548 57.345 0.052 0.000 1.221 116 W CB 1.266 30.750 29.460 0.039 0.000 1.253 116 W HN 0.469 nan 8.180 nan 0.000 0.555 117 M N 5.874 125.033 119.600 -0.734 0.000 2.393 117 M HA 0.324 4.794 4.480 -0.016 0.000 0.299 117 M C -0.145 175.365 176.300 -1.317 0.000 1.103 117 M CA -0.588 54.213 55.300 -0.830 0.000 0.910 117 M CB 1.678 34.113 32.600 -0.275 0.000 1.659 117 M HN 0.576 nan 8.290 nan 0.000 0.445 118 S N 2.616 117.557 115.700 -1.266 0.000 2.584 118 S HA 0.130 4.590 4.470 -0.016 0.000 0.270 118 S C 0.588 175.033 174.600 -0.259 0.000 1.346 118 S CA -0.114 57.646 58.200 -0.733 0.000 1.018 118 S CB 0.783 63.777 63.200 -0.343 0.000 0.899 118 S HN 0.881 nan 8.310 nan 0.000 0.542 119 E N 1.323 121.476 120.200 -0.079 0.000 2.097 119 E HA -0.229 4.111 4.350 -0.016 0.000 0.196 119 E C 1.857 178.481 176.600 0.040 0.000 1.000 119 E CA 1.955 58.364 56.400 0.014 0.000 0.804 119 E CB -0.201 29.521 29.700 0.036 0.000 0.740 119 E HN 0.792 nan 8.360 nan 0.000 0.454 120 E N 0.774 120.980 120.200 0.010 0.000 2.051 120 E HA -0.171 4.170 4.350 -0.016 0.000 0.192 120 E C 1.756 178.355 176.600 -0.003 0.000 0.991 120 E CA 1.308 57.713 56.400 0.009 0.000 0.799 120 E CB -0.098 29.610 29.700 0.012 0.000 0.748 120 E HN 0.182 nan 8.360 nan 0.000 0.449 121 D N -0.423 119.961 120.400 -0.026 0.000 2.144 121 D HA -0.142 4.488 4.640 -0.016 0.000 0.199 121 D C 1.619 177.923 176.300 0.007 0.000 0.984 121 D CA 0.628 54.611 54.000 -0.028 0.000 0.834 121 D CB -0.261 40.499 40.800 -0.067 0.000 0.955 121 D HN 0.107 nan 8.370 nan 0.000 0.465 122 F N 1.656 121.553 119.950 -0.088 0.000 2.113 122 F HA -0.129 4.388 4.527 -0.017 0.000 0.297 122 F C 2.249 178.061 175.800 0.021 0.000 1.103 122 F CA 1.188 59.165 58.000 -0.039 0.000 1.248 122 F CB -0.082 38.877 39.000 -0.068 0.000 0.999 122 F HN -0.224 nan 8.300 nan 0.000 0.475 123 E N 0.721 120.870 120.200 -0.085 0.000 2.097 123 E HA -0.222 4.118 4.350 -0.016 0.000 0.196 123 E C 2.121 178.654 176.600 -0.111 0.000 1.000 123 E CA 1.773 58.096 56.400 -0.128 0.000 0.804 123 E CB -0.188 29.494 29.700 -0.030 0.000 0.740 123 E HN 0.409 nan 8.360 nan 0.000 0.454 124 K N -0.422 119.924 120.400 -0.091 0.000 2.026 124 K HA -0.094 4.216 4.320 -0.016 0.000 0.208 124 K C 2.181 178.708 176.600 -0.122 0.000 1.048 124 K CA 1.190 57.431 56.287 -0.077 0.000 0.929 124 K CB -0.247 32.221 32.500 -0.052 0.000 0.713 124 K HN 0.148 nan 8.250 nan 0.000 0.439 125 A N 1.250 123.965 122.820 -0.175 0.000 1.908 125 A HA -0.197 4.113 4.320 -0.016 0.000 0.218 125 A C 2.035 179.457 177.584 -0.270 0.000 1.181 125 A CA 1.328 53.244 52.037 -0.202 0.000 0.627 125 A CB -0.748 18.156 19.000 -0.159 0.000 0.818 125 A HN 0.357 nan 8.150 nan 0.000 0.445 126 F N 1.553 121.156 119.950 -0.579 0.000 2.075 126 F HA -0.216 4.301 4.527 -0.017 0.000 0.297 126 F C 1.992 177.676 175.800 -0.194 0.000 1.113 126 F CA 2.175 59.907 58.000 -0.446 0.000 1.218 126 F CB -0.266 38.317 39.000 -0.696 0.000 0.984 126 F HN 0.218 nan 8.300 nan 0.000 0.472 127 N N 0.701 119.368 118.700 -0.055 0.000 2.289 127 N HA -0.124 4.606 4.740 -0.016 0.000 0.184 127 N C 1.701 177.104 175.510 -0.179 0.000 1.016 127 N CA 1.217 54.212 53.050 -0.091 0.000 0.872 127 N CB -0.683 37.804 38.487 -0.001 0.000 0.973 127 N HN 0.427 nan 8.380 nan 0.000 0.433 128 A N 0.041 122.735 122.820 -0.210 0.000 2.208 128 A HA 0.107 4.418 4.320 -0.016 0.000 0.209 128 A C 2.046 179.415 177.584 -0.357 0.000 1.161 128 A CA 0.538 52.441 52.037 -0.223 0.000 0.782 128 A CB 0.103 18.996 19.000 -0.177 0.000 0.816 128 A HN 0.175 nan 8.150 nan 0.000 0.477 129 R N -2.914 117.255 120.500 -0.550 0.000 2.342 129 R HA 0.312 4.642 4.340 -0.016 0.000 0.179 129 R C 1.296 177.059 176.300 -0.894 0.000 0.989 129 R CA 0.462 55.924 56.100 -1.063 0.000 1.125 129 R CB -0.139 29.091 30.300 -1.782 0.000 1.211 129 R HN 0.398 nan 8.270 nan 0.000 0.568 130 F N 1.684 121.199 119.950 -0.726 0.000 2.335 130 F HA 0.145 4.663 4.527 -0.016 0.000 0.296 130 F C -1.408 174.219 175.800 -0.290 0.000 1.091 130 F CA -0.374 57.329 58.000 -0.494 0.000 1.399 130 F CB -0.728 37.778 39.000 -0.824 0.000 1.067 130 F HN -0.198 nan 8.300 nan 0.000 0.520 131 P HA 0.083 nan 4.420 nan 0.000 0.260 131 P C 0.708 177.985 177.300 -0.038 0.000 1.185 131 P CA 1.527 64.593 63.100 -0.057 0.000 0.763 131 P CB 0.204 31.866 31.700 -0.063 0.000 0.776 132 G N 2.981 111.777 108.800 -0.006 0.000 2.189 132 G HA2 -0.398 3.552 3.960 -0.016 0.000 0.267 132 G HA3 -0.398 3.552 3.960 -0.016 0.000 0.267 132 G C 1.169 176.065 174.900 -0.007 0.000 0.975 132 G CA 0.338 45.436 45.100 -0.003 0.000 0.644 132 G HN 0.694 nan 8.290 nan 0.000 0.537 133 C N -1.106 118.193 119.300 -0.001 0.000 2.432 133 C HA 0.466 4.916 4.460 -0.016 0.000 0.282 133 C C 2.322 177.292 174.990 -0.033 0.000 1.388 133 C CA 1.404 60.418 59.018 -0.007 0.000 1.777 133 C CB -0.674 27.083 27.740 0.028 0.000 1.882 133 C HN 0.486 nan 8.230 nan 0.000 0.520 134 M N 0.176 119.767 119.600 -0.015 0.000 2.404 134 M HA 0.213 4.683 4.480 -0.016 0.000 0.271 134 M C 0.420 176.705 176.300 -0.025 0.000 1.128 134 M CA -0.231 55.054 55.300 -0.025 0.000 0.982 134 M CB -0.070 32.523 32.600 -0.012 0.000 1.445 134 M HN 0.071 nan 8.290 nan 0.000 0.495 135 K N 1.352 121.739 120.400 -0.022 0.000 2.504 135 K HA 0.098 4.408 4.320 -0.016 0.000 0.278 135 K C 1.133 177.711 176.600 -0.037 0.000 1.025 135 K CA 1.577 57.849 56.287 -0.025 0.000 1.093 135 K CB -0.039 32.448 32.500 -0.020 0.000 0.873 135 K HN 0.456 nan 8.250 nan 0.000 0.483 136 G N 3.199 111.966 108.800 -0.055 0.000 2.184 136 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.264 136 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.264 136 G C -0.055 174.819 174.900 -0.043 0.000 0.975 136 G CA 0.543 45.607 45.100 -0.061 0.000 0.642 136 G HN 0.603 nan 8.290 nan 0.000 0.536 137 R N -0.515 119.962 120.500 -0.038 0.000 2.902 137 R HA 0.629 4.960 4.340 -0.016 0.000 0.258 137 R C -0.508 175.785 176.300 -0.012 0.000 1.071 137 R CA -0.545 55.554 56.100 -0.002 0.000 1.024 137 R CB 1.022 31.324 30.300 0.003 0.000 1.184 137 R HN 0.108 nan 8.270 nan 0.000 0.492 138 T N 2.148 116.700 114.554 -0.005 0.000 2.817 138 T HA 0.202 4.542 4.350 -0.016 0.000 0.293 138 T C 0.065 174.634 174.700 -0.218 0.000 0.964 138 T CA -0.236 61.780 62.100 -0.141 0.000 1.085 138 T CB 0.630 69.271 68.868 -0.379 0.000 0.921 138 T HN 0.322 nan 8.240 nan 0.000 0.502 139 M N 4.945 124.447 119.600 -0.164 0.000 2.077 139 M HA 0.343 4.813 4.480 -0.016 0.000 0.348 139 M C -1.493 174.724 176.300 -0.139 0.000 1.252 139 M CA -0.590 54.657 55.300 -0.088 0.000 1.096 139 M CB 0.094 32.657 32.600 -0.061 0.000 1.568 139 M HN 0.569 nan 8.290 nan 0.000 0.456 140 Y N 3.737 124.087 120.300 0.082 0.000 2.304 140 Y HA 0.404 4.944 4.550 -0.016 0.000 0.328 140 Y C -0.031 175.933 175.900 0.106 0.000 1.123 140 Y CA -0.567 57.595 58.100 0.104 0.000 1.218 140 Y CB 1.063 39.550 38.460 0.046 0.000 1.207 140 Y HN 0.354 nan 8.280 nan 0.000 0.495 141 V N 5.844 125.915 119.914 0.261 0.000 2.334 141 V HA 0.315 4.425 4.120 -0.016 0.000 0.281 141 V C -0.195 176.028 176.094 0.215 0.000 1.016 141 V CA -0.750 61.664 62.300 0.189 0.000 0.832 141 V CB 0.682 32.570 31.823 0.108 0.000 0.999 141 V HN 0.581 nan 8.190 nan 0.000 0.439 142 I N 7.726 128.437 120.570 0.235 0.000 2.337 142 I HA 0.351 4.511 4.170 -0.016 0.000 0.285 142 I C -2.502 173.797 176.117 0.303 0.000 1.041 142 I CA -1.927 59.517 61.300 0.239 0.000 1.199 142 I CB 1.893 40.017 38.000 0.206 0.000 1.370 142 I HN 0.408 nan 8.210 nan 0.000 0.470 143 P HA 0.260 nan 4.420 nan 0.000 0.287 143 P C -1.009 176.409 177.300 0.196 0.000 1.294 143 P CA -0.132 63.040 63.100 0.120 0.000 0.776 143 P CB 0.262 31.979 31.700 0.028 0.000 0.889 144 F N 0.013 119.996 119.950 0.055 0.000 2.576 144 F HA 0.776 5.294 4.527 -0.016 0.000 0.313 144 F C -0.594 175.235 175.800 0.048 0.000 1.078 144 F CA -1.398 56.622 58.000 0.033 0.000 0.921 144 F CB 1.484 40.498 39.000 0.023 0.000 1.232 144 F HN 0.133 nan 8.300 nan 0.000 0.459 145 S N 3.757 119.514 115.700 0.095 0.000 2.449 145 S HA 0.642 5.103 4.470 -0.016 0.000 0.310 145 S C -0.666 173.950 174.600 0.026 0.000 1.096 145 S CA -0.792 57.411 58.200 0.006 0.000 1.095 145 S CB 0.542 63.731 63.200 -0.017 0.000 1.007 145 S HN 0.605 nan 8.310 nan 0.000 0.474 146 M N 4.254 123.822 119.600 -0.053 0.000 2.077 146 M HA 0.496 4.967 4.480 -0.016 0.000 0.348 146 M C 0.721 176.856 176.300 -0.276 0.000 1.252 146 M CA 0.113 55.264 55.300 -0.248 0.000 1.096 146 M CB -0.295 31.998 32.600 -0.510 0.000 1.568 146 M HN 1.021 nan 8.290 nan 0.000 0.456 147 G N 5.948 114.570 108.800 -0.297 0.000 2.570 147 G HA2 -0.032 3.918 3.960 -0.016 0.000 0.686 147 G HA3 -0.032 3.918 3.960 -0.016 0.000 0.686 147 G C -3.151 171.635 174.900 -0.189 0.000 1.257 147 G CA -1.342 43.609 45.100 -0.249 0.000 0.846 147 G HN 0.452 nan 8.290 nan 0.000 0.627 148 P HA 0.179 nan 4.420 nan 0.000 0.257 148 P C 1.801 179.006 177.300 -0.157 0.000 1.227 148 P CA 0.021 62.978 63.100 -0.238 0.000 0.981 148 P CB 0.265 31.793 31.700 -0.287 0.000 1.044 149 L N 3.130 124.275 121.223 -0.130 0.000 2.293 149 L HA -0.317 4.013 4.340 -0.016 0.000 0.230 149 L C 2.312 179.139 176.870 -0.071 0.000 1.118 149 L CA 2.448 57.237 54.840 -0.085 0.000 0.846 149 L CB -1.281 40.733 42.059 -0.076 0.000 0.923 149 L HN 0.458 nan 8.230 nan 0.000 0.452 150 G N -2.094 106.656 108.800 -0.084 0.000 3.042 150 G HA2 0.011 3.961 3.960 -0.016 0.000 0.212 150 G HA3 0.011 3.961 3.960 -0.016 0.000 0.212 150 G C 0.557 175.415 174.900 -0.070 0.000 1.166 150 G CA 0.378 45.436 45.100 -0.069 0.000 0.767 150 G HN 0.254 nan 8.290 nan 0.000 0.546 151 S N 0.911 116.563 115.700 -0.080 0.000 2.533 151 S HA 0.258 4.719 4.470 -0.016 0.000 0.282 151 S C -0.963 173.598 174.600 -0.065 0.000 1.304 151 S CA -1.065 57.087 58.200 -0.079 0.000 1.063 151 S CB 1.426 64.574 63.200 -0.087 0.000 0.881 151 S HN -0.013 nan 8.310 nan 0.000 0.493 152 P HA 0.002 nan 4.420 nan 0.000 0.225 152 P C 0.684 177.913 177.300 -0.118 0.000 1.148 152 P CA 0.891 63.942 63.100 -0.082 0.000 0.779 152 P CB 0.087 31.736 31.700 -0.084 0.000 0.780 153 L N -2.319 118.835 121.223 -0.115 0.000 2.585 153 L HA 0.228 4.558 4.340 -0.016 0.000 0.226 153 L C 1.101 177.992 176.870 0.036 0.000 1.113 153 L CA -0.439 54.308 54.840 -0.154 0.000 0.876 153 L CB -0.349 41.634 42.059 -0.126 0.000 1.072 153 L HN -0.125 nan 8.230 nan 0.000 0.468 154 A N 0.805 123.656 122.820 0.051 0.000 2.388 154 A HA 0.450 4.760 4.320 -0.016 0.000 0.257 154 A C -0.085 177.616 177.584 0.196 0.000 1.095 154 A CA -0.059 52.060 52.037 0.137 0.000 0.791 154 A CB 0.408 19.419 19.000 0.018 0.000 1.029 154 A HN 0.010 nan 8.150 nan 0.000 0.489 155 K N 1.773 122.380 120.400 0.346 0.000 2.371 155 K HA 0.545 4.856 4.320 -0.016 0.000 0.251 155 K C -1.175 175.605 176.600 0.300 0.000 0.934 155 K CA -0.276 56.232 56.287 0.368 0.000 0.798 155 K CB 2.133 35.008 32.500 0.626 0.000 1.204 155 K HN 0.655 nan 8.250 nan 0.000 0.427 156 I N 0.930 121.623 120.570 0.204 0.000 2.437 156 I HA 0.425 4.586 4.170 -0.016 0.000 0.298 156 I C 0.721 176.844 176.117 0.010 0.000 0.984 156 I CA -0.419 60.900 61.300 0.031 0.000 1.214 156 I CB 1.919 39.917 38.000 -0.004 0.000 1.365 156 I HN 0.626 nan 8.210 nan 0.000 0.469 157 G N 5.931 114.434 108.800 -0.494 0.000 2.630 157 G HA2 0.727 4.678 3.960 -0.016 0.000 0.296 157 G HA3 0.727 4.678 3.960 -0.016 0.000 0.296 157 G C -1.149 173.447 174.900 -0.507 0.000 1.285 157 G CA -0.429 44.347 45.100 -0.540 0.000 0.958 157 G HN 0.310 nan 8.290 nan 0.000 0.479 158 I N 0.796 121.386 120.570 0.033 0.000 2.439 158 I HA 0.343 4.503 4.170 -0.016 0.000 0.285 158 I C -0.437 176.022 176.117 0.569 0.000 1.021 158 I CA -0.681 60.761 61.300 0.237 0.000 1.091 158 I CB 1.555 39.613 38.000 0.097 0.000 1.242 158 I HN 0.657 nan 8.210 nan 0.000 0.439 159 E N 7.307 127.884 120.200 0.629 0.000 2.133 159 E HA 0.547 4.888 4.350 -0.016 0.000 0.274 159 E C -1.407 175.409 176.600 0.361 0.000 0.930 159 E CA -0.591 56.110 56.400 0.502 0.000 0.770 159 E CB 1.314 31.219 29.700 0.341 0.000 1.104 159 E HN 0.505 nan 8.360 nan 0.000 0.403 160 L N 3.946 125.368 121.223 0.331 0.000 2.275 160 L HA 0.499 4.829 4.340 -0.016 0.000 0.288 160 L C 0.220 177.240 176.870 0.250 0.000 1.046 160 L CA -0.514 54.446 54.840 0.199 0.000 0.805 160 L CB 1.641 43.708 42.059 0.013 0.000 1.193 160 L HN 0.529 nan 8.230 nan 0.000 0.426 161 T N -0.498 114.210 114.554 0.255 0.000 2.894 161 T HA 0.279 4.620 4.350 -0.016 0.000 0.309 161 T C -0.567 174.303 174.700 0.282 0.000 1.208 161 T CA -0.616 61.670 62.100 0.310 0.000 1.016 161 T CB 1.591 70.670 68.868 0.353 0.000 1.192 161 T HN 0.735 nan 8.240 nan 0.000 0.491 162 D N 1.082 121.598 120.400 0.195 0.000 2.388 162 D HA 0.227 4.857 4.640 -0.016 0.000 0.221 162 D C 0.292 176.699 176.300 0.178 0.000 1.133 162 D CA -0.210 53.894 54.000 0.173 0.000 0.831 162 D CB 0.258 41.075 40.800 0.029 0.000 0.962 162 D HN 0.242 nan 8.370 nan 0.000 0.502 163 S N 0.703 116.505 115.700 0.170 0.000 2.498 163 S HA 0.409 4.869 4.470 -0.016 0.000 0.324 163 S C -1.948 172.593 174.600 -0.098 0.000 1.071 163 S CA -1.513 56.713 58.200 0.044 0.000 1.113 163 S CB 1.598 64.835 63.200 0.063 0.000 0.976 163 S HN -0.251 nan 8.310 nan 0.000 0.462 164 P HA -0.104 nan 4.420 nan 0.000 0.218 164 P C 0.961 178.135 177.300 -0.210 0.000 1.148 164 P CA 0.789 63.655 63.100 -0.389 0.000 0.822 164 P CB -0.087 31.483 31.700 -0.217 0.000 0.784 165 Y N 0.445 120.624 120.300 -0.201 0.000 2.165 165 Y HA -0.233 4.307 4.550 -0.016 0.000 0.286 165 Y C 2.033 177.855 175.900 -0.129 0.000 1.155 165 Y CA 1.420 59.446 58.100 -0.124 0.000 1.164 165 Y CB -0.967 37.450 38.460 -0.073 0.000 0.978 165 Y HN -0.276 nan 8.280 nan 0.000 0.513 166 V N -0.747 119.145 119.914 -0.037 0.000 2.295 166 V HA -0.330 3.780 4.120 -0.016 0.000 0.246 166 V C 2.362 178.316 176.094 -0.234 0.000 1.049 166 V CA 1.752 63.959 62.300 -0.156 0.000 1.024 166 V CB -0.903 30.859 31.823 -0.102 0.000 0.648 166 V HN 0.381 nan 8.190 nan 0.000 0.447 167 V N 0.432 120.202 119.914 -0.240 0.000 2.255 167 V HA -0.315 3.795 4.120 -0.016 0.000 0.247 167 V C 2.739 178.714 176.094 -0.198 0.000 1.051 167 V CA 2.266 64.422 62.300 -0.238 0.000 1.018 167 V CB -1.325 30.263 31.823 -0.392 0.000 0.641 167 V HN 0.569 nan 8.190 nan 0.000 0.445 168 A N -0.275 122.428 122.820 -0.195 0.000 1.883 168 A HA -0.233 4.077 4.320 -0.016 0.000 0.217 168 A C 2.466 179.964 177.584 -0.144 0.000 1.186 168 A CA 2.481 54.483 52.037 -0.058 0.000 0.624 168 A CB -0.792 18.145 19.000 -0.104 0.000 0.822 168 A HN 0.529 nan 8.150 nan 0.000 0.444 169 S N -0.570 114.938 115.700 -0.320 0.000 2.402 169 S HA -0.078 4.383 4.470 -0.016 0.000 0.229 169 S C 1.948 176.367 174.600 -0.301 0.000 1.021 169 S CA 1.402 59.392 58.200 -0.350 0.000 0.974 169 S CB -0.262 62.616 63.200 -0.537 0.000 0.800 169 S HN 0.463 nan 8.310 nan 0.000 0.484 170 M N 1.051 120.474 119.600 -0.294 0.000 2.229 170 M HA 0.026 4.497 4.480 -0.016 0.000 0.264 170 M C 2.177 178.340 176.300 -0.228 0.000 1.063 170 M CA 1.040 56.167 55.300 -0.287 0.000 1.114 170 M CB -0.970 31.457 32.600 -0.289 0.000 1.387 170 M HN 0.276 nan 8.290 nan 0.000 0.420 171 R N 0.558 120.926 120.500 -0.220 0.000 2.096 171 R HA -0.111 4.219 4.340 -0.016 0.000 0.235 171 R C 1.963 178.110 176.300 -0.254 0.000 1.127 171 R CA 1.295 57.247 56.100 -0.246 0.000 0.968 171 R CB -0.125 29.948 30.300 -0.379 0.000 0.861 171 R HN 0.320 nan 8.270 nan 0.000 0.440 172 I N -0.063 120.359 120.570 -0.246 0.000 2.277 172 I HA -0.208 3.953 4.170 -0.016 0.000 0.243 172 I C 1.955 177.968 176.117 -0.172 0.000 1.094 172 I CA 0.764 61.947 61.300 -0.196 0.000 1.393 172 I CB -0.051 37.862 38.000 -0.146 0.000 1.078 172 I HN 0.168 nan 8.210 nan 0.000 0.417 173 M N 0.136 119.621 119.600 -0.192 0.000 2.514 173 M HA 0.087 4.557 4.480 -0.016 0.000 0.258 173 M C 0.985 177.180 176.300 -0.175 0.000 1.119 173 M CA 0.697 55.883 55.300 -0.190 0.000 1.111 173 M CB -1.022 31.431 32.600 -0.244 0.000 1.390 173 M HN 0.325 nan 8.290 nan 0.000 0.475 174 T N -1.662 112.796 114.554 -0.159 0.000 2.864 174 T HA 0.656 4.996 4.350 -0.016 0.000 0.289 174 T C -0.434 174.235 174.700 -0.052 0.000 1.082 174 T CA -0.972 61.072 62.100 -0.093 0.000 1.009 174 T CB 2.117 70.948 68.868 -0.062 0.000 1.234 174 T HN -0.013 nan 8.240 nan 0.000 0.526 175 R N 1.171 121.665 120.500 -0.010 0.000 2.210 175 R HA 0.543 4.873 4.340 -0.016 0.000 0.338 175 R C -0.161 176.163 176.300 0.040 0.000 1.062 175 R CA -0.299 55.794 56.100 -0.012 0.000 0.902 175 R CB 0.515 30.795 30.300 -0.032 0.000 1.050 175 R HN 0.564 nan 8.270 nan 0.000 0.461 176 M N 2.091 121.700 119.600 0.015 0.000 2.465 176 M HA 0.646 5.116 4.480 -0.016 0.000 0.316 176 M C -0.116 176.201 176.300 0.028 0.000 1.121 176 M CA -0.071 55.260 55.300 0.051 0.000 0.934 176 M CB 2.003 34.613 32.600 0.017 0.000 1.692 176 M HN 0.730 nan 8.290 nan 0.000 0.444 177 G N 2.146 110.976 108.800 0.050 0.000 2.298 177 G HA2 -0.120 3.830 3.960 -0.016 0.000 0.309 177 G HA3 -0.120 3.830 3.960 -0.016 0.000 0.309 177 G C 0.010 174.924 174.900 0.025 0.000 1.279 177 G CA -0.072 45.051 45.100 0.037 0.000 1.042 177 G HN 0.578 nan 8.290 nan 0.000 0.480 178 T N 0.906 115.471 114.554 0.017 0.000 2.746 178 T HA -0.114 4.226 4.350 -0.016 0.000 0.267 178 T C 2.900 177.598 174.700 -0.003 0.000 1.039 178 T CA 3.187 65.290 62.100 0.006 0.000 1.142 178 T CB -0.592 68.279 68.868 0.004 0.000 0.866 178 T HN 1.541 nan 8.240 nan 0.000 0.444 179 S N 1.328 117.026 115.700 -0.004 0.000 2.399 179 S HA -0.094 4.366 4.470 -0.016 0.000 0.231 179 S C 2.131 176.723 174.600 -0.015 0.000 1.022 179 S CA 0.936 59.129 58.200 -0.011 0.000 0.983 179 S CB -0.914 62.277 63.200 -0.014 0.000 0.803 179 S HN 0.321 nan 8.310 nan 0.000 0.480 180 V N 2.036 121.943 119.914 -0.011 0.000 2.307 180 V HA -0.099 4.011 4.120 -0.016 0.000 0.245 180 V C 2.594 178.670 176.094 -0.030 0.000 1.045 180 V CA 1.752 64.041 62.300 -0.018 0.000 1.024 180 V CB -0.876 30.944 31.823 -0.005 0.000 0.651 180 V HN 0.449 nan 8.190 nan 0.000 0.449 181 L N -0.214 120.992 121.223 -0.030 0.000 2.012 181 L HA -0.252 4.078 4.340 -0.016 0.000 0.210 181 L C 2.661 179.512 176.870 -0.032 0.000 1.073 181 L CA 1.927 56.741 54.840 -0.043 0.000 0.748 181 L CB -0.558 41.480 42.059 -0.035 0.000 0.891 181 L HN 0.419 nan 8.230 nan 0.000 0.431 182 E N -0.372 119.815 120.200 -0.021 0.000 2.153 182 E HA -0.213 4.127 4.350 -0.016 0.000 0.194 182 E C 2.192 178.783 176.600 -0.015 0.000 0.988 182 E CA 1.083 57.473 56.400 -0.016 0.000 0.811 182 E CB -0.147 29.545 29.700 -0.013 0.000 0.746 182 E HN 0.529 nan 8.360 nan 0.000 0.466 183 A N 1.001 123.810 122.820 -0.018 0.000 1.968 183 A HA -0.100 4.210 4.320 -0.016 0.000 0.217 183 A C 2.114 179.691 177.584 -0.010 0.000 1.169 183 A CA 0.641 52.669 52.037 -0.016 0.000 0.638 183 A CB -0.329 18.659 19.000 -0.020 0.000 0.812 183 A HN 0.211 nan 8.150 nan 0.000 0.446 184 L N -0.603 120.611 121.223 -0.015 0.000 2.017 184 L HA 0.161 4.491 4.340 -0.016 0.000 0.208 184 L C 1.703 178.579 176.870 0.011 0.000 1.073 184 L CA 1.939 56.777 54.840 -0.003 0.000 0.745 184 L CB -1.121 40.918 42.059 -0.033 0.000 0.894 184 L HN 0.727 nan 8.230 nan 0.000 0.432 185 G N -0.709 108.092 108.800 0.001 0.000 2.611 185 G HA2 -0.389 3.561 3.960 -0.016 0.000 0.301 185 G HA3 -0.389 3.561 3.960 -0.016 0.000 0.301 185 G C 0.471 175.387 174.900 0.026 0.000 1.233 185 G CA 0.402 45.508 45.100 0.009 0.000 0.993 185 G HN 0.382 nan 8.290 nan 0.000 0.553 186 D N 2.301 122.722 120.400 0.034 0.000 2.395 186 D HA 0.351 4.981 4.640 -0.016 0.000 0.226 186 D C 1.384 177.724 176.300 0.066 0.000 1.146 186 D CA 0.878 54.910 54.000 0.053 0.000 0.830 186 D CB -0.265 40.558 40.800 0.037 0.000 0.958 186 D HN 0.666 nan 8.370 nan 0.000 0.501 187 G N 0.927 109.768 108.800 0.069 0.000 2.616 187 G HA2 0.226 4.177 3.960 -0.016 0.000 0.268 187 G HA3 0.226 4.177 3.960 -0.016 0.000 0.268 187 G C 0.173 175.143 174.900 0.117 0.000 1.213 187 G CA -0.510 44.631 45.100 0.067 0.000 0.926 187 G HN 0.154 nan 8.290 nan 0.000 0.523 188 E N -1.385 118.847 120.200 0.054 0.000 2.366 188 E HA 0.519 4.859 4.350 -0.016 0.000 0.266 188 E C -0.810 175.831 176.600 0.069 0.000 1.051 188 E CA -0.620 55.768 56.400 -0.020 0.000 0.884 188 E CB 0.968 30.612 29.700 -0.094 0.000 1.006 188 E HN 0.432 nan 8.360 nan 0.000 0.417 189 F N 0.316 120.194 119.950 -0.119 0.000 2.613 189 F HA 0.504 5.021 4.527 -0.016 0.000 0.310 189 F C -1.055 174.604 175.800 -0.235 0.000 1.085 189 F CA -1.929 55.979 58.000 -0.153 0.000 0.945 189 F CB 0.671 39.581 39.000 -0.150 0.000 1.298 189 F HN 0.488 nan 8.300 nan 0.000 0.455 190 I N 1.585 122.052 120.570 -0.171 0.000 2.428 190 I HA 0.421 4.582 4.170 -0.016 0.000 0.289 190 I C -0.821 175.184 176.117 -0.188 0.000 1.019 190 I CA -0.306 60.780 61.300 -0.356 0.000 1.351 190 I CB 1.155 38.766 38.000 -0.649 0.000 1.412 190 I HN 0.636 nan 8.210 nan 0.000 0.513 191 K N 6.934 127.121 120.400 -0.355 0.000 2.267 191 K HA 0.431 4.741 4.320 -0.016 0.000 0.282 191 K C -1.283 175.286 176.600 -0.052 0.000 1.078 191 K CA -0.470 55.520 56.287 -0.494 0.000 0.903 191 K CB 0.566 32.544 32.500 -0.869 0.000 1.111 191 K HN 0.623 nan 8.250 nan 0.000 0.475 192 C N 4.348 123.813 119.300 0.275 0.000 2.319 192 C HA 0.447 4.897 4.460 -0.016 0.000 0.323 192 C C -0.701 174.598 174.990 0.515 0.000 1.277 192 C CA -1.052 58.194 59.018 0.380 0.000 1.517 192 C CB -0.096 27.904 27.740 0.434 0.000 2.206 192 C HN 0.674 nan 8.230 nan 0.000 0.486 193 L N 4.839 126.307 121.223 0.409 0.000 2.333 193 L HA 0.616 4.947 4.340 -0.016 0.000 0.280 193 L C -0.523 176.602 176.870 0.424 0.000 1.004 193 L CA 0.207 55.267 54.840 0.367 0.000 0.820 193 L CB 0.662 42.865 42.059 0.240 0.000 1.247 193 L HN 0.830 nan 8.230 nan 0.000 0.416 194 H N 3.377 122.633 119.070 0.310 0.000 2.771 194 H HA 0.628 5.174 4.556 -0.016 0.000 0.361 194 H C -1.890 173.594 175.328 0.260 0.000 1.108 194 H CA -0.394 55.834 56.048 0.300 0.000 1.201 194 H CB 2.088 31.961 29.762 0.185 0.000 1.681 194 H HN 0.658 nan 8.280 nan 0.000 0.534 195 S N 3.392 118.813 115.700 -0.464 0.000 2.548 195 S HA 0.205 4.665 4.470 -0.016 0.000 0.276 195 S C 1.088 175.116 174.600 -0.954 0.000 1.129 195 S CA -0.234 57.590 58.200 -0.625 0.000 0.931 195 S CB 1.196 64.203 63.200 -0.322 0.000 1.068 195 S HN 0.568 nan 8.310 nan 0.000 0.480 196 V N 2.213 121.696 119.914 -0.718 0.000 2.913 196 V HA 0.305 4.415 4.120 -0.016 0.000 0.260 196 V C 1.445 177.113 176.094 -0.710 0.000 1.098 196 V CA 1.205 63.163 62.300 -0.569 0.000 1.121 196 V CB -1.486 30.110 31.823 -0.379 0.000 0.714 196 V HN 1.878 nan 8.190 nan 0.000 0.487 197 G N -0.715 107.565 108.800 -0.865 0.000 2.212 197 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.255 197 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.255 197 G C -0.055 174.626 174.900 -0.366 0.000 1.062 197 G CA -0.032 44.487 45.100 -0.968 0.000 0.815 197 G HN 0.864 nan 8.290 nan 0.000 0.497 198 C N 1.878 121.021 119.300 -0.261 0.000 3.335 198 C HA 0.429 4.880 4.460 -0.016 0.000 0.217 198 C C -1.387 173.542 174.990 -0.101 0.000 1.330 198 C CA -1.428 57.502 59.018 -0.147 0.000 1.470 198 C CB 0.530 28.183 27.740 -0.146 0.000 1.806 198 C HN 0.530 nan 8.230 nan 0.000 0.468 199 P HA 0.210 nan 4.420 nan 0.000 0.272 199 P C -0.680 176.596 177.300 -0.040 0.000 1.223 199 P CA 0.308 63.377 63.100 -0.051 0.000 0.784 199 P CB 1.039 32.718 31.700 -0.035 0.000 0.923 200 L N 3.706 124.909 121.223 -0.033 0.000 2.334 200 L HA 0.394 4.724 4.340 -0.016 0.000 0.277 200 L C -1.624 175.233 176.870 -0.022 0.000 1.075 200 L CA -2.128 52.697 54.840 -0.025 0.000 0.804 200 L CB 0.708 42.754 42.059 -0.020 0.000 1.174 200 L HN 0.280 nan 8.230 nan 0.000 0.438 201 P HA 0.160 nan 4.420 nan 0.000 0.275 201 P C -0.669 176.621 177.300 -0.016 0.000 1.228 201 P CA -0.451 62.641 63.100 -0.014 0.000 0.786 201 P CB 0.758 32.452 31.700 -0.010 0.000 0.927 202 L N 2.835 124.049 121.223 -0.016 0.000 2.499 202 L HA 0.030 4.360 4.340 -0.016 0.000 0.273 202 L C 1.723 178.586 176.870 -0.013 0.000 1.195 202 L CA 0.314 55.143 54.840 -0.018 0.000 0.882 202 L CB -0.088 41.961 42.059 -0.016 0.000 1.133 202 L HN 0.407 nan 8.230 nan 0.000 0.483 203 K N 1.808 122.200 120.400 -0.014 0.000 2.314 203 K HA 0.065 4.376 4.320 -0.016 0.000 0.198 203 K C 0.046 176.643 176.600 -0.006 0.000 1.045 203 K CA 0.626 56.907 56.287 -0.009 0.000 0.988 203 K CB 0.279 32.773 32.500 -0.009 0.000 0.783 203 K HN 0.360 nan 8.250 nan 0.000 0.484 204 K N 0.511 120.907 120.400 -0.007 0.000 2.385 204 K HA 0.317 4.627 4.320 -0.016 0.000 0.248 204 K C -2.782 173.818 176.600 -0.000 0.000 0.955 204 K CA -2.223 54.063 56.287 -0.002 0.000 0.816 204 K CB 1.425 33.925 32.500 0.000 0.000 1.250 204 K HN -0.270 nan 8.250 nan 0.000 0.434 205 P HA 0.005 nan 4.420 nan 0.000 0.266 205 P C -1.073 176.235 177.300 0.013 0.000 1.195 205 P CA -0.465 62.640 63.100 0.009 0.000 0.768 205 P CB 0.379 32.086 31.700 0.011 0.000 0.838 206 L N 4.491 125.723 121.223 0.014 0.000 2.281 206 L HA 0.239 4.569 4.340 -0.016 0.000 0.285 206 L C -0.744 176.150 176.870 0.041 0.000 1.074 206 L CA -0.145 54.710 54.840 0.024 0.000 0.817 206 L CB 0.808 42.877 42.059 0.016 0.000 1.168 206 L HN 0.066 nan 8.230 nan 0.000 0.434 207 V N 5.817 125.770 119.914 0.064 0.000 2.370 207 V HA 0.323 4.433 4.120 -0.016 0.000 0.279 207 V C 0.513 176.669 176.094 0.104 0.000 1.029 207 V CA -0.610 61.731 62.300 0.068 0.000 0.870 207 V CB 0.835 32.695 31.823 0.061 0.000 0.984 207 V HN 0.955 nan 8.190 nan 0.000 0.451 208 N N 4.312 123.056 118.700 0.073 0.000 2.725 208 N HA -0.217 4.513 4.740 -0.016 0.000 0.249 208 N C 0.304 175.902 175.510 0.147 0.000 1.103 208 N CA 0.518 53.619 53.050 0.085 0.000 0.707 208 N CB -0.882 37.638 38.487 0.056 0.000 1.043 208 N HN 0.873 nan 8.380 nan 0.000 0.553 209 N N -1.957 116.815 118.700 0.120 0.000 2.708 209 N HA -0.224 4.507 4.740 -0.016 0.000 0.249 209 N C -1.142 174.472 175.510 0.173 0.000 1.097 209 N CA 1.320 54.436 53.050 0.111 0.000 0.710 209 N CB -0.886 37.655 38.487 0.089 0.000 1.032 209 N HN 0.618 nan 8.380 nan 0.000 0.551 210 W N 1.028 122.318 121.300 -0.017 0.000 2.391 210 W HA 0.567 5.219 4.660 -0.014 0.000 0.312 210 W C -0.452 176.048 176.519 -0.032 0.000 1.003 210 W CA -0.813 56.514 57.345 -0.031 0.000 1.375 210 W CB 0.720 30.166 29.460 -0.022 0.000 1.253 210 W HN 0.094 nan 8.180 nan 0.000 0.416 211 A N 5.289 127.881 122.820 -0.380 0.000 2.492 211 A HA 0.473 4.783 4.320 -0.016 0.000 0.254 211 A C -0.021 177.341 177.584 -0.370 0.000 1.091 211 A CA 0.619 52.473 52.037 -0.305 0.000 0.768 211 A CB -0.391 18.437 19.000 -0.286 0.000 1.028 211 A HN 0.894 nan 8.150 nan 0.000 0.498 212 C N 0.649 119.851 119.300 -0.163 0.000 3.292 212 C HA 0.744 5.194 4.460 -0.016 0.000 0.338 212 C C -0.762 174.180 174.990 -0.081 0.000 1.323 212 C CA -0.997 57.961 59.018 -0.101 0.000 1.232 212 C CB 0.791 28.596 27.740 0.109 0.000 1.517 212 C HN 0.913 nan 8.230 nan 0.000 0.470 213 N N 0.970 119.615 118.700 -0.093 0.000 2.727 213 N HA 0.423 5.154 4.740 -0.016 0.000 0.252 213 N C -2.224 173.299 175.510 0.022 0.000 1.283 213 N CA -1.294 51.724 53.050 -0.052 0.000 0.782 213 N CB 1.438 39.854 38.487 -0.118 0.000 1.199 213 N HN 0.533 nan 8.380 nan 0.000 0.520 214 P HA -0.117 nan 4.420 nan 0.000 0.216 214 P C 0.508 177.849 177.300 0.068 0.000 1.150 214 P CA 1.210 64.348 63.100 0.063 0.000 0.837 214 P CB 0.360 32.095 31.700 0.058 0.000 0.786 215 E N -0.813 119.424 120.200 0.062 0.000 2.150 215 E HA -0.051 4.289 4.350 -0.016 0.000 0.193 215 E C 1.453 178.099 176.600 0.077 0.000 0.985 215 E CA 0.835 57.271 56.400 0.059 0.000 0.814 215 E CB -0.598 29.128 29.700 0.044 0.000 0.752 215 E HN 0.251 nan 8.360 nan 0.000 0.466 216 L N 0.578 121.872 121.223 0.118 0.000 2.700 216 L HA 0.171 4.501 4.340 -0.016 0.000 0.234 216 L C 0.090 177.113 176.870 0.255 0.000 1.156 216 L CA -0.254 54.684 54.840 0.164 0.000 0.946 216 L CB 0.249 42.443 42.059 0.224 0.000 1.216 216 L HN -0.083 nan 8.230 nan 0.000 0.493 217 T N 2.295 116.963 114.554 0.190 0.000 2.871 217 T HA 0.236 4.576 4.350 -0.016 0.000 0.296 217 T C -0.407 174.419 174.700 0.209 0.000 0.998 217 T CA 0.586 62.804 62.100 0.198 0.000 1.162 217 T CB 0.718 69.669 68.868 0.138 0.000 0.947 217 T HN -0.033 nan 8.240 nan 0.000 0.536 218 L N 5.372 126.756 121.223 0.269 0.000 2.614 218 L HA 0.539 4.870 4.340 -0.016 0.000 0.264 218 L C -1.714 175.340 176.870 0.307 0.000 0.940 218 L CA -0.432 54.569 54.840 0.269 0.000 0.903 218 L CB 1.540 43.764 42.059 0.276 0.000 1.306 218 L HN 0.501 nan 8.230 nan 0.000 0.410 219 I N 5.143 125.862 120.570 0.248 0.000 2.371 219 I HA 0.757 4.917 4.170 -0.016 0.000 0.282 219 I C 0.192 176.375 176.117 0.110 0.000 1.031 219 I CA -0.048 61.371 61.300 0.199 0.000 1.180 219 I CB 1.513 39.641 38.000 0.214 0.000 1.336 219 I HN 0.687 nan 8.210 nan 0.000 0.467 220 A N 5.051 127.871 122.820 -0.000 0.000 2.340 220 A HA 0.876 5.186 4.320 -0.016 0.000 0.331 220 A C -1.068 176.272 177.584 -0.407 0.000 1.140 220 A CA -0.507 51.463 52.037 -0.112 0.000 0.801 220 A CB 0.509 19.418 19.000 -0.150 0.000 1.234 220 A HN 0.684 nan 8.150 nan 0.000 0.469 221 H N 0.457 119.460 119.070 -0.112 0.000 2.589 221 H HA 0.574 5.120 4.556 -0.016 0.000 0.351 221 H C -1.366 173.865 175.328 -0.163 0.000 1.074 221 H CA -0.460 55.539 56.048 -0.081 0.000 1.203 221 H CB 1.378 31.150 29.762 0.016 0.000 1.558 221 H HN 0.385 nan 8.280 nan 0.000 0.522 222 L N 5.222 126.399 121.223 -0.076 0.000 2.495 222 L HA 0.291 4.621 4.340 -0.016 0.000 0.248 222 L C -1.734 175.094 176.870 -0.071 0.000 1.229 222 L CA -1.210 53.555 54.840 -0.124 0.000 0.942 222 L CB 1.341 43.267 42.059 -0.222 0.000 1.242 222 L HN 0.525 nan 8.230 nan 0.000 0.484 223 P HA -0.164 nan 4.420 nan 0.000 0.216 223 P C 0.531 177.792 177.300 -0.065 0.000 1.150 223 P CA 1.310 64.390 63.100 -0.033 0.000 0.837 223 P CB 0.432 32.133 31.700 0.001 0.000 0.786 224 D N -0.538 119.829 120.400 -0.055 0.000 2.312 224 D HA -0.056 4.575 4.640 -0.016 0.000 0.211 224 D C 1.805 178.054 176.300 -0.085 0.000 0.964 224 D CA 0.715 54.677 54.000 -0.062 0.000 0.877 224 D CB -0.067 40.710 40.800 -0.038 0.000 0.924 224 D HN 0.280 nan 8.370 nan 0.000 0.515 225 R N -0.027 120.412 120.500 -0.102 0.000 2.362 225 R HA 0.224 4.554 4.340 -0.016 0.000 0.227 225 R C 0.081 176.279 176.300 -0.170 0.000 0.905 225 R CA -0.231 55.793 56.100 -0.127 0.000 1.067 225 R CB 0.615 30.841 30.300 -0.123 0.000 1.078 225 R HN -0.063 nan 8.270 nan 0.000 0.516 226 R N 1.227 121.628 120.500 -0.165 0.000 3.336 226 R HA -0.193 4.137 4.340 -0.016 0.000 0.260 226 R C -1.124 175.036 176.300 -0.234 0.000 1.032 226 R CA 0.889 56.862 56.100 -0.211 0.000 0.693 226 R CB -1.875 28.265 30.300 -0.266 0.000 1.134 226 R HN 0.371 nan 8.270 nan 0.000 0.433 227 E N 0.266 120.365 120.200 -0.168 0.000 2.266 227 E HA 0.532 4.872 4.350 -0.016 0.000 0.268 227 E C -0.399 176.151 176.600 -0.084 0.000 0.879 227 E CA -0.880 55.438 56.400 -0.136 0.000 0.762 227 E CB 1.967 31.593 29.700 -0.122 0.000 1.199 227 E HN 0.110 nan 8.360 nan 0.000 0.422 228 I N 3.431 123.984 120.570 -0.029 0.000 2.433 228 I HA 0.433 4.593 4.170 -0.016 0.000 0.292 228 I C -0.633 175.515 176.117 0.052 0.000 1.001 228 I CA -0.573 60.710 61.300 -0.027 0.000 1.119 228 I CB 1.331 39.355 38.000 0.039 0.000 1.289 228 I HN 0.344 nan 8.210 nan 0.000 0.438 229 I N 4.950 125.543 120.570 0.038 0.000 2.468 229 I HA 0.278 4.439 4.170 -0.016 0.000 0.284 229 I C -0.478 175.843 176.117 0.340 0.000 1.038 229 I CA -0.183 61.243 61.300 0.210 0.000 1.083 229 I CB 1.881 40.041 38.000 0.266 0.000 1.223 229 I HN 0.450 nan 8.210 nan 0.000 0.443 230 S N 6.564 122.540 115.700 0.461 0.000 2.502 230 S HA 0.695 5.156 4.470 -0.016 0.000 0.304 230 S C -1.301 173.658 174.600 0.599 0.000 1.097 230 S CA -0.364 58.126 58.200 0.483 0.000 1.045 230 S CB 1.048 64.486 63.200 0.396 0.000 1.019 230 S HN 0.394 nan 8.310 nan 0.000 0.481 231 F N 3.371 123.485 119.950 0.273 0.000 2.556 231 F HA 0.653 5.170 4.527 -0.017 0.000 0.314 231 F C 0.891 176.684 175.800 -0.012 0.000 1.106 231 F CA 0.561 58.551 58.000 -0.018 0.000 0.911 231 F CB 1.754 40.632 39.000 -0.203 0.000 1.190 231 F HN 0.831 nan 8.300 nan 0.000 0.448 232 G N 2.585 111.028 108.800 -0.595 0.000 2.234 232 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.235 232 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.235 232 G C -0.084 174.759 174.900 -0.095 0.000 0.997 232 G CA 0.157 45.036 45.100 -0.367 0.000 0.623 232 G HN 1.042 nan 8.290 nan 0.000 0.514 233 S N -0.235 115.494 115.700 0.048 0.000 2.500 233 S HA 0.639 5.100 4.470 -0.016 0.000 0.301 233 S C 1.037 175.816 174.600 0.298 0.000 1.092 233 S CA 0.745 59.062 58.200 0.194 0.000 1.030 233 S CB 1.558 64.900 63.200 0.237 0.000 1.031 233 S HN 1.359 nan 8.310 nan 0.000 0.483 234 G N 2.534 111.515 108.800 0.301 0.000 3.189 234 G HA2 0.162 4.112 3.960 -0.016 0.000 0.225 234 G HA3 0.162 4.112 3.960 -0.016 0.000 0.225 234 G C -0.254 174.913 174.900 0.445 0.000 1.159 234 G CA -0.049 45.188 45.100 0.228 0.000 0.763 234 G HN 0.660 nan 8.290 nan 0.000 0.549 235 Y N 1.225 121.745 120.300 0.368 0.000 2.308 235 Y HA 0.428 4.970 4.550 -0.014 0.000 0.329 235 Y C 1.694 177.735 175.900 0.234 0.000 1.111 235 Y CA 0.314 58.610 58.100 0.327 0.000 1.179 235 Y CB 1.383 39.969 38.460 0.211 0.000 1.201 235 Y HN 0.178 nan 8.280 nan 0.000 0.483 236 G N 3.436 112.197 108.800 -0.065 0.000 3.898 236 G HA2 -0.468 3.482 3.960 -0.016 0.000 0.267 236 G HA3 -0.468 3.482 3.960 -0.016 0.000 0.267 236 G C 1.600 176.454 174.900 -0.077 0.000 0.909 236 G CA 1.354 46.353 45.100 -0.168 0.000 0.790 236 G HN 1.114 nan 8.290 nan 0.000 1.411 237 G N 0.103 108.998 108.800 0.158 0.000 2.479 237 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.220 237 G HA3 -0.171 3.779 3.960 -0.016 0.000 0.220 237 G C 1.632 176.632 174.900 0.167 0.000 1.115 237 G CA 1.378 46.573 45.100 0.159 0.000 0.757 237 G HN 0.683 nan 8.290 nan 0.000 0.560 238 N N -0.143 118.674 118.700 0.196 0.000 2.376 238 N HA -0.005 4.725 4.740 -0.016 0.000 0.177 238 N C 2.157 177.735 175.510 0.114 0.000 1.024 238 N CA 1.058 54.224 53.050 0.194 0.000 0.893 238 N CB 0.154 38.786 38.487 0.243 0.000 0.980 238 N HN 0.453 nan 8.380 nan 0.000 0.439 239 S N -0.134 115.559 115.700 -0.012 0.000 2.575 239 S HA 0.200 4.660 4.470 -0.016 0.000 0.230 239 S C 0.469 174.869 174.600 -0.334 0.000 1.062 239 S CA -0.461 57.548 58.200 -0.319 0.000 0.913 239 S CB 0.016 63.014 63.200 -0.336 0.000 0.837 239 S HN 0.018 nan 8.310 nan 0.000 0.487 240 L N 3.244 124.325 121.223 -0.237 0.000 2.375 240 L HA 0.402 4.733 4.340 -0.016 0.000 0.276 240 L C 0.747 177.500 176.870 -0.195 0.000 1.162 240 L CA -0.288 54.379 54.840 -0.288 0.000 0.991 240 L CB 0.299 42.116 42.059 -0.402 0.000 1.315 240 L HN 0.247 nan 8.230 nan 0.000 0.431 241 L N 1.572 122.711 121.223 -0.141 0.000 2.376 241 L HA -0.024 4.306 4.340 -0.016 0.000 0.219 241 L C 2.410 179.376 176.870 0.160 0.000 1.133 241 L CA 0.817 55.685 54.840 0.047 0.000 0.816 241 L CB -0.375 41.768 42.059 0.140 0.000 0.933 241 L HN 0.754 nan 8.230 nan 0.000 0.449 242 G N 0.217 108.971 108.800 -0.077 0.000 2.422 242 G HA2 -0.236 3.715 3.960 -0.016 0.000 0.218 242 G HA3 -0.236 3.715 3.960 -0.016 0.000 0.218 242 G C 1.619 176.528 174.900 0.015 0.000 1.140 242 G CA 0.478 45.593 45.100 0.025 0.000 0.775 242 G HN 0.268 nan 8.290 nan 0.000 0.545 243 K N 0.005 120.372 120.400 -0.055 0.000 1.995 243 K HA 0.018 4.328 4.320 -0.016 0.000 0.217 243 K C 2.499 179.106 176.600 0.012 0.000 1.030 243 K CA 0.806 57.052 56.287 -0.068 0.000 0.971 243 K CB -0.044 32.373 32.500 -0.139 0.000 0.775 243 K HN -0.099 nan 8.250 nan 0.000 0.446 244 K N 0.554 120.963 120.400 0.014 0.000 2.044 244 K HA -0.034 4.276 4.320 -0.016 0.000 0.204 244 K C 2.383 179.103 176.600 0.202 0.000 1.049 244 K CA 1.131 57.418 56.287 -0.000 0.000 0.945 244 K CB -0.827 31.704 32.500 0.052 0.000 0.724 244 K HN 0.355 nan 8.250 nan 0.000 0.440 245 C N 0.862 120.352 119.300 0.317 0.000 2.432 245 C HA -0.086 4.365 4.460 -0.016 0.000 0.277 245 C C 2.565 177.851 174.990 0.494 0.000 1.249 245 C CA 0.345 59.661 59.018 0.497 0.000 1.725 245 C CB -0.844 27.142 27.740 0.410 0.000 2.028 245 C HN 0.358 nan 8.230 nan 0.000 0.477 246 F N 1.997 122.117 119.950 0.284 0.000 2.148 246 F HA 0.296 4.813 4.527 -0.017 0.000 0.285 246 F C 2.325 178.353 175.800 0.380 0.000 1.092 246 F CA 1.280 59.474 58.000 0.325 0.000 1.218 246 F CB -1.238 37.990 39.000 0.380 0.000 1.059 246 F HN 0.091 nan 8.300 nan 0.000 0.490 247 A N 0.151 123.357 122.820 0.643 0.000 2.172 247 A HA 0.054 4.364 4.320 -0.016 0.000 0.216 247 A C 2.080 180.035 177.584 0.618 0.000 1.154 247 A CA 1.425 53.885 52.037 0.705 0.000 0.701 247 A CB -0.658 18.491 19.000 0.247 0.000 0.789 247 A HN 0.508 nan 8.150 nan 0.000 0.465 248 L N -2.596 118.839 121.223 0.353 0.000 2.541 248 L HA 0.143 4.473 4.340 -0.016 0.000 0.187 248 L C 2.649 179.653 176.870 0.223 0.000 1.098 248 L CA 0.085 55.064 54.840 0.233 0.000 0.846 248 L CB -0.422 41.625 42.059 -0.020 0.000 1.151 248 L HN 0.176 nan 8.230 nan 0.000 0.492 249 R N 0.433 121.050 120.500 0.196 0.000 2.064 249 R HA -0.070 4.260 4.340 -0.016 0.000 0.228 249 R C 2.176 178.563 176.300 0.145 0.000 1.144 249 R CA 1.210 57.376 56.100 0.110 0.000 0.932 249 R CB -0.285 29.930 30.300 -0.142 0.000 0.833 249 R HN 0.170 nan 8.270 nan 0.000 0.429 250 I N 1.120 121.804 120.570 0.191 0.000 2.179 250 I HA -0.219 3.941 4.170 -0.016 0.000 0.242 250 I C 2.584 178.759 176.117 0.097 0.000 1.088 250 I CA 1.469 62.847 61.300 0.129 0.000 1.357 250 I CB -1.464 36.582 38.000 0.077 0.000 1.051 250 I HN 0.192 nan 8.210 nan 0.000 0.409 251 A N 1.003 123.940 122.820 0.196 0.000 1.933 251 A HA -0.196 4.114 4.320 -0.016 0.000 0.218 251 A C 2.535 179.988 177.584 -0.219 0.000 1.175 251 A CA 2.221 54.278 52.037 0.034 0.000 0.628 251 A CB -0.815 18.287 19.000 0.170 0.000 0.814 251 A HN 0.575 nan 8.150 nan 0.000 0.444 252 S N -0.606 115.099 115.700 0.007 0.000 2.382 252 S HA -0.173 4.287 4.470 -0.016 0.000 0.228 252 S C 2.094 176.723 174.600 0.048 0.000 1.027 252 S CA 1.095 59.351 58.200 0.094 0.000 0.991 252 S CB -0.427 62.989 63.200 0.361 0.000 0.823 252 S HN 0.489 nan 8.310 nan 0.000 0.469 253 R N 1.204 121.720 120.500 0.027 0.000 2.066 253 R HA 0.136 4.466 4.340 -0.016 0.000 0.232 253 R C 2.415 178.500 176.300 -0.357 0.000 1.131 253 R CA 1.436 57.416 56.100 -0.200 0.000 0.955 253 R CB -1.126 29.140 30.300 -0.057 0.000 0.851 253 R HN 0.509 nan 8.270 nan 0.000 0.432 254 L N 0.114 121.166 121.223 -0.286 0.000 2.012 254 L HA -0.182 4.148 4.340 -0.016 0.000 0.210 254 L C 2.717 179.265 176.870 -0.537 0.000 1.073 254 L CA 1.555 56.227 54.840 -0.279 0.000 0.748 254 L CB -0.728 41.270 42.059 -0.102 0.000 0.891 254 L HN 0.163 nan 8.230 nan 0.000 0.431 255 A N 0.110 122.301 122.820 -1.049 0.000 1.883 255 A HA -0.283 4.027 4.320 -0.016 0.000 0.217 255 A C 2.448 179.528 177.584 -0.839 0.000 1.186 255 A CA 2.179 53.227 52.037 -1.648 0.000 0.624 255 A CB -0.573 17.489 19.000 -1.565 0.000 0.822 255 A HN 0.365 nan 8.150 nan 0.000 0.444 256 K N -0.101 119.823 120.400 -0.792 0.000 2.032 256 K HA -0.229 4.081 4.320 -0.016 0.000 0.209 256 K C 1.873 178.094 176.600 -0.632 0.000 1.048 256 K CA 1.935 57.589 56.287 -1.054 0.000 0.927 256 K CB -0.263 31.555 32.500 -1.137 0.000 0.712 256 K HN 0.651 nan 8.250 nan 0.000 0.441 257 E N 0.030 119.956 120.200 -0.456 0.000 2.110 257 E HA -0.176 4.164 4.350 -0.016 0.000 0.193 257 E C 1.346 177.866 176.600 -0.133 0.000 0.988 257 E CA 1.378 57.624 56.400 -0.256 0.000 0.804 257 E CB 0.109 29.689 29.700 -0.201 0.000 0.745 257 E HN 0.467 nan 8.360 nan 0.000 0.458 258 E N -1.271 118.866 120.200 -0.105 0.000 2.526 258 E HA 0.158 4.498 4.350 -0.016 0.000 0.208 258 E C 0.592 177.315 176.600 0.206 0.000 0.997 258 E CA 0.264 56.721 56.400 0.095 0.000 0.961 258 E CB 1.386 31.255 29.700 0.282 0.000 1.030 258 E HN 0.280 nan 8.360 nan 0.000 0.483 259 G N 1.659 110.547 108.800 0.147 0.000 2.130 259 G HA2 -0.182 3.768 3.960 -0.016 0.000 0.216 259 G HA3 -0.182 3.768 3.960 -0.016 0.000 0.216 259 G C -0.145 174.955 174.900 0.333 0.000 0.999 259 G CA 0.268 45.521 45.100 0.256 0.000 0.686 259 G HN 0.253 nan 8.290 nan 0.000 0.515 260 W N -1.040 120.339 121.300 0.132 0.000 3.459 260 W HA 0.855 5.506 4.660 -0.016 0.000 0.340 260 W C -0.777 175.818 176.519 0.127 0.000 1.275 260 W CA -1.663 55.725 57.345 0.071 0.000 0.985 260 W CB 0.684 30.144 29.460 -0.000 0.000 1.745 260 W HN 0.117 nan 8.180 nan 0.000 0.627 261 L N 1.350 122.737 121.223 0.275 0.000 2.408 261 L HA 0.693 5.024 4.340 -0.016 0.000 0.268 261 L C -0.479 176.558 176.870 0.277 0.000 0.986 261 L CA -0.988 53.926 54.840 0.123 0.000 0.820 261 L CB 1.861 43.930 42.059 0.017 0.000 1.303 261 L HN 0.573 nan 8.230 nan 0.000 0.411 262 A N 2.643 125.572 122.820 0.182 0.000 2.310 262 A HA 0.810 5.121 4.320 -0.016 0.000 0.304 262 A C -0.857 177.013 177.584 0.476 0.000 1.231 262 A CA -0.499 51.756 52.037 0.363 0.000 0.799 262 A CB 0.863 19.908 19.000 0.075 0.000 1.162 262 A HN 0.592 nan 8.150 nan 0.000 0.486 263 E N 0.699 121.219 120.200 0.533 0.000 2.343 263 E HA 0.189 4.529 4.350 -0.016 0.000 0.270 263 E C -0.998 175.857 176.600 0.425 0.000 0.895 263 E CA -0.595 56.116 56.400 0.519 0.000 0.767 263 E CB 1.523 31.583 29.700 0.600 0.000 1.248 263 E HN 0.789 nan 8.360 nan 0.000 0.440 264 H N 2.422 121.643 119.070 0.251 0.000 2.970 264 H HA 0.262 4.807 4.556 -0.018 0.000 0.226 264 H C -0.621 174.790 175.328 0.139 0.000 1.909 264 H CA 0.041 56.170 56.048 0.135 0.000 1.388 264 H CB -0.133 29.708 29.762 0.132 0.000 1.773 264 H HN 0.189 nan 8.280 nan 0.000 0.559 265 M N 3.387 123.085 119.600 0.162 0.000 2.464 265 M HA 0.185 4.655 4.480 -0.016 0.000 0.308 265 M C -0.746 175.565 176.300 0.019 0.000 1.127 265 M CA -1.330 53.995 55.300 0.042 0.000 0.913 265 M CB 2.574 35.250 32.600 0.127 0.000 1.689 265 M HN 0.266 nan 8.290 nan 0.000 0.445 266 L N 1.263 122.445 121.223 -0.068 0.000 2.453 266 L HA 0.703 5.034 4.340 -0.016 0.000 0.261 266 L C -0.993 175.898 176.870 0.035 0.000 1.179 266 L CA 0.106 54.939 54.840 -0.012 0.000 0.813 266 L CB 0.228 42.254 42.059 -0.055 0.000 1.110 266 L HN 0.568 nan 8.230 nan 0.000 0.466 267 I N 2.571 123.195 120.570 0.090 0.000 2.533 267 I HA 0.554 4.714 4.170 -0.016 0.000 0.290 267 I C -0.925 175.296 176.117 0.174 0.000 1.056 267 I CA -0.689 60.695 61.300 0.140 0.000 1.057 267 I CB 1.901 39.996 38.000 0.158 0.000 1.240 267 I HN 0.712 nan 8.210 nan 0.000 0.423 268 L N 3.415 124.756 121.223 0.196 0.000 2.393 268 L HA 1.047 5.377 4.340 -0.016 0.000 0.260 268 L C -0.417 176.540 176.870 0.146 0.000 1.002 268 L CA -0.421 54.519 54.840 0.167 0.000 0.818 268 L CB 1.765 43.883 42.059 0.098 0.000 1.369 268 L HN 0.517 nan 8.230 nan 0.000 0.412 269 G N 1.534 110.319 108.800 -0.024 0.000 2.416 269 G HA2 0.696 4.646 3.960 -0.016 0.000 0.324 269 G HA3 0.696 4.646 3.960 -0.016 0.000 0.324 269 G C -1.418 173.391 174.900 -0.151 0.000 1.194 269 G CA -0.572 44.255 45.100 -0.456 0.000 0.922 269 G HN 0.936 nan 8.290 nan 0.000 0.467 270 I N 1.568 122.099 120.570 -0.065 0.000 2.466 270 I HA 0.529 4.690 4.170 -0.016 0.000 0.289 270 I C -0.604 175.644 176.117 0.219 0.000 1.026 270 I CA -0.484 60.908 61.300 0.154 0.000 1.078 270 I CB 2.105 40.288 38.000 0.306 0.000 1.249 270 I HN 0.401 nan 8.210 nan 0.000 0.429 271 T N 6.206 120.828 114.554 0.114 0.000 2.797 271 T HA 0.380 4.721 4.350 -0.016 0.000 0.279 271 T C -0.265 174.231 174.700 -0.339 0.000 0.991 271 T CA -0.692 61.389 62.100 -0.032 0.000 0.979 271 T CB 1.083 69.916 68.868 -0.058 0.000 0.943 271 T HN 0.724 nan 8.240 nan 0.000 0.444 272 N N 2.642 120.898 118.700 -0.739 0.000 2.478 272 N HA 0.380 5.110 4.740 -0.016 0.000 0.275 272 N C -2.485 172.446 175.510 -0.965 0.000 1.221 272 N CA -2.429 49.678 53.050 -1.572 0.000 0.979 272 N CB 0.108 37.381 38.487 -2.024 0.000 1.202 272 N HN 0.089 nan 8.380 nan 0.000 0.564 273 P HA 0.015 nan 4.420 nan 0.000 0.234 273 P C 0.031 177.133 177.300 -0.331 0.000 1.167 273 P CA 0.982 63.772 63.100 -0.516 0.000 0.763 273 P CB 0.185 31.634 31.700 -0.418 0.000 0.835 274 E N -1.212 118.780 120.200 -0.347 0.000 2.476 274 E HA 0.199 4.539 4.350 -0.016 0.000 0.196 274 E C 1.280 177.792 176.600 -0.147 0.000 1.029 274 E CA 0.250 56.533 56.400 -0.196 0.000 0.896 274 E CB -0.348 29.262 29.700 -0.150 0.000 1.012 274 E HN 0.158 nan 8.360 nan 0.000 0.475 275 G N 2.016 110.708 108.800 -0.181 0.000 2.160 275 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.251 275 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.251 275 G C 0.065 174.934 174.900 -0.052 0.000 1.008 275 G CA 0.418 45.453 45.100 -0.108 0.000 0.724 275 G HN 0.111 nan 8.290 nan 0.000 0.514 276 K N 0.052 120.428 120.400 -0.039 0.000 2.159 276 K HA 0.674 4.984 4.320 -0.016 0.000 0.266 276 K C 0.183 176.906 176.600 0.204 0.000 0.975 276 K CA -0.528 55.826 56.287 0.112 0.000 0.865 276 K CB 1.577 34.226 32.500 0.249 0.000 1.087 276 K HN 0.225 nan 8.250 nan 0.000 0.446 277 K N 2.235 122.734 120.400 0.165 0.000 2.270 277 K HA 0.400 4.710 4.320 -0.016 0.000 0.255 277 K C -1.080 175.555 176.600 0.058 0.000 0.936 277 K CA -0.675 55.687 56.287 0.125 0.000 0.809 277 K CB 0.913 33.415 32.500 0.004 0.000 1.131 277 K HN 0.397 nan 8.250 nan 0.000 0.427 278 K N 2.533 122.938 120.400 0.008 0.000 2.375 278 K HA 0.320 4.630 4.320 -0.016 0.000 0.249 278 K C -1.454 175.074 176.600 -0.120 0.000 0.942 278 K CA -0.864 55.368 56.287 -0.092 0.000 0.806 278 K CB 1.606 33.905 32.500 -0.335 0.000 1.227 278 K HN 0.370 nan 8.250 nan 0.000 0.430 279 Y N 1.496 121.819 120.300 0.038 0.000 2.342 279 Y HA 0.440 4.980 4.550 -0.017 0.000 0.334 279 Y C -0.080 175.854 175.900 0.057 0.000 1.067 279 Y CA -0.688 57.450 58.100 0.062 0.000 1.128 279 Y CB 1.073 39.567 38.460 0.057 0.000 1.200 279 Y HN 0.174 nan 8.280 nan 0.000 0.464 280 L N 2.824 124.169 121.223 0.204 0.000 2.370 280 L HA 0.896 5.227 4.340 -0.016 0.000 0.266 280 L C -0.498 176.447 176.870 0.126 0.000 1.002 280 L CA -1.190 53.738 54.840 0.146 0.000 0.818 280 L CB 2.020 44.148 42.059 0.116 0.000 1.325 280 L HN 0.679 nan 8.230 nan 0.000 0.418 281 A N 1.818 124.690 122.820 0.087 0.000 2.340 281 A HA 0.956 5.267 4.320 -0.016 0.000 0.331 281 A C -0.806 176.737 177.584 -0.068 0.000 1.140 281 A CA -0.457 51.605 52.037 0.041 0.000 0.801 281 A CB 1.718 20.770 19.000 0.087 0.000 1.234 281 A HN 0.785 nan 8.150 nan 0.000 0.469 282 A N 0.564 123.276 122.820 -0.181 0.000 2.427 282 A HA 0.747 5.058 4.320 -0.016 0.000 0.298 282 A C -0.357 176.908 177.584 -0.532 0.000 1.036 282 A CA 0.153 51.924 52.037 -0.444 0.000 0.701 282 A CB 1.187 19.784 19.000 -0.672 0.000 1.250 282 A HN 2.247 nan 8.150 nan 0.000 0.412 283 A N 2.444 125.022 122.820 -0.402 0.000 2.273 283 A HA 0.758 5.068 4.320 -0.016 0.000 0.320 283 A C -1.103 176.435 177.584 -0.075 0.000 1.358 283 A CA -0.216 51.731 52.037 -0.149 0.000 0.910 283 A CB -0.315 18.831 19.000 0.244 0.000 1.159 283 A HN 0.642 nan 8.150 nan 0.000 0.526 284 F N 2.170 122.086 119.950 -0.057 0.000 2.538 284 F HA 0.633 5.152 4.527 -0.013 0.000 0.325 284 F C -2.398 173.359 175.800 -0.071 0.000 1.066 284 F CA -3.037 54.925 58.000 -0.063 0.000 0.946 284 F CB 1.353 40.320 39.000 -0.054 0.000 1.199 284 F HN 0.259 nan 8.300 nan 0.000 0.473 285 P HA 0.190 nan 4.420 nan 0.000 0.274 285 P C -0.338 177.049 177.300 0.144 0.000 1.246 285 P CA -0.368 62.833 63.100 0.167 0.000 0.795 285 P CB 0.546 32.294 31.700 0.080 0.000 1.006 286 S N 0.853 116.668 115.700 0.191 0.000 2.553 286 S HA 0.155 4.616 4.470 -0.016 0.000 0.271 286 S C 0.969 175.594 174.600 0.042 0.000 1.362 286 S CA 0.828 59.112 58.200 0.140 0.000 1.010 286 S CB -0.781 62.512 63.200 0.155 0.000 0.865 286 S HN 0.717 nan 8.310 nan 0.000 0.543 287 A N 0.003 122.837 122.820 0.025 0.000 2.715 287 A HA -0.230 4.080 4.320 -0.016 0.000 0.301 287 A C 1.073 178.599 177.584 -0.097 0.000 1.515 287 A CA 1.084 53.108 52.037 -0.023 0.000 0.816 287 A CB -2.306 16.663 19.000 -0.052 0.000 1.004 287 A HN 0.842 nan 8.150 nan 0.000 0.483 288 C N -1.941 117.345 119.300 -0.023 0.000 3.642 288 C HA 0.568 5.019 4.460 -0.016 0.000 0.305 288 C C 1.724 176.867 174.990 0.256 0.000 1.492 288 C CA 0.304 59.277 59.018 -0.076 0.000 1.809 288 C CB -0.223 27.428 27.740 -0.148 0.000 2.639 288 C HN 2.351 nan 8.230 nan 0.000 0.672 289 G N 1.764 110.740 108.800 0.293 0.000 2.327 289 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.159 289 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.159 289 G C 0.536 175.748 174.900 0.522 0.000 1.056 289 G CA 0.084 45.401 45.100 0.362 0.000 0.751 289 G HN 0.463 nan 8.290 nan 0.000 0.488 290 K N -0.575 120.070 120.400 0.409 0.000 1.991 290 K HA -0.030 4.280 4.320 -0.016 0.000 0.207 290 K C 2.609 179.276 176.600 0.111 0.000 1.045 290 K CA 1.787 58.197 56.287 0.205 0.000 0.937 290 K CB -0.281 32.223 32.500 0.007 0.000 0.720 290 K HN 0.280 nan 8.250 nan 0.000 0.438 291 T N 1.777 116.371 114.554 0.066 0.000 2.720 291 T HA -0.132 4.208 4.350 -0.016 0.000 0.268 291 T C 1.632 176.337 174.700 0.008 0.000 1.037 291 T CA 1.248 63.340 62.100 -0.013 0.000 1.144 291 T CB -0.272 68.583 68.868 -0.021 0.000 0.864 291 T HN 0.249 nan 8.240 nan 0.000 0.444 292 N N 0.680 119.436 118.700 0.093 0.000 2.188 292 N HA -0.034 4.696 4.740 -0.016 0.000 0.184 292 N C 1.796 177.361 175.510 0.092 0.000 1.018 292 N CA 0.818 53.935 53.050 0.113 0.000 0.858 292 N CB -0.187 38.414 38.487 0.190 0.000 0.989 292 N HN 0.228 nan 8.380 nan 0.000 0.426 293 L N 1.204 122.513 121.223 0.144 0.000 2.095 293 L HA 0.059 4.390 4.340 -0.016 0.000 0.204 293 L C 2.231 179.149 176.870 0.079 0.000 1.080 293 L CA 1.121 56.051 54.840 0.149 0.000 0.759 293 L CB -0.508 41.754 42.059 0.338 0.000 0.914 293 L HN 0.007 nan 8.230 nan 0.000 0.439 294 A N 0.039 122.886 122.820 0.045 0.000 1.969 294 A HA -0.135 4.175 4.320 -0.016 0.000 0.218 294 A C 1.890 179.458 177.584 -0.027 0.000 1.169 294 A CA 1.807 53.848 52.037 0.006 0.000 0.635 294 A CB -0.601 18.382 19.000 -0.029 0.000 0.810 294 A HN 0.605 nan 8.150 nan 0.000 0.445 295 M N -1.799 117.766 119.600 -0.059 0.000 2.685 295 M HA 0.448 4.918 4.480 -0.016 0.000 0.355 295 M C 0.284 176.564 176.300 -0.033 0.000 1.197 295 M CA -0.348 54.908 55.300 -0.073 0.000 0.947 295 M CB -0.056 32.445 32.600 -0.165 0.000 1.346 295 M HN 0.284 nan 8.290 nan 0.000 0.516 296 M N 2.667 122.264 119.600 -0.005 0.000 2.245 296 M HA 0.037 4.507 4.480 -0.016 0.000 0.335 296 M C -0.668 175.629 176.300 -0.005 0.000 1.155 296 M CA 1.253 56.552 55.300 -0.001 0.000 1.055 296 M CB 0.401 32.999 32.600 -0.003 0.000 1.670 296 M HN 0.595 nan 8.290 nan 0.000 0.447 297 N N 6.876 125.568 118.700 -0.013 0.000 2.558 297 N HA 0.382 5.112 4.740 -0.016 0.000 0.233 297 N C -2.481 173.018 175.510 -0.019 0.000 1.038 297 N CA -1.632 51.410 53.050 -0.014 0.000 0.934 297 N CB 0.826 39.298 38.487 -0.025 0.000 1.175 297 N HN 0.448 nan 8.380 nan 0.000 0.512 298 P HA 0.012 nan 4.420 nan 0.000 0.268 298 P C 0.762 178.051 177.300 -0.018 0.000 1.204 298 P CA -0.037 63.054 63.100 -0.016 0.000 0.768 298 P CB 0.961 32.684 31.700 0.038 0.000 0.842 299 T N -0.110 114.412 114.554 -0.053 0.000 3.043 299 T HA 0.081 4.421 4.350 -0.016 0.000 0.263 299 T C 0.954 175.642 174.700 -0.020 0.000 1.094 299 T CA 0.197 62.268 62.100 -0.049 0.000 1.127 299 T CB -0.324 68.492 68.868 -0.085 0.000 0.905 299 T HN 0.201 nan 8.240 nan 0.000 0.490 300 L N 2.796 124.007 121.223 -0.020 0.000 2.360 300 L HA 0.353 4.683 4.340 -0.016 0.000 0.276 300 L C -2.321 174.658 176.870 0.182 0.000 1.121 300 L CA -2.302 52.567 54.840 0.047 0.000 0.845 300 L CB 0.256 42.268 42.059 -0.078 0.000 1.143 300 L HN -0.011 nan 8.230 nan 0.000 0.452 301 P HA 0.064 nan 4.420 nan 0.000 0.265 301 P C 0.790 178.179 177.300 0.149 0.000 1.193 301 P CA 0.454 63.626 63.100 0.119 0.000 0.765 301 P CB 0.826 32.568 31.700 0.069 0.000 0.823 302 G N 0.345 109.179 108.800 0.056 0.000 2.179 302 G HA2 -0.221 3.730 3.960 -0.016 0.000 0.260 302 G HA3 -0.221 3.730 3.960 -0.016 0.000 0.260 302 G C -0.524 174.262 174.900 -0.190 0.000 0.977 302 G CA -0.550 44.503 45.100 -0.078 0.000 0.641 302 G HN 0.395 nan 8.290 nan 0.000 0.533 303 W N 0.516 121.776 121.300 -0.066 0.000 2.496 303 W HA 0.733 5.384 4.660 -0.014 0.000 0.327 303 W C 0.439 176.927 176.519 -0.052 0.000 1.086 303 W CA -0.756 56.543 57.345 -0.076 0.000 1.222 303 W CB 1.367 30.781 29.460 -0.076 0.000 1.304 303 W HN 0.129 nan 8.180 nan 0.000 0.547 304 K N 1.907 122.417 120.400 0.183 0.000 2.482 304 K HA 0.666 4.976 4.320 -0.016 0.000 0.251 304 K C -1.870 174.799 176.600 0.114 0.000 0.936 304 K CA -0.606 55.744 56.287 0.106 0.000 0.791 304 K CB 1.805 34.328 32.500 0.037 0.000 1.213 304 K HN 0.340 nan 8.250 nan 0.000 0.428 305 V N 3.345 123.310 119.914 0.084 0.000 2.513 305 V HA 0.415 4.525 4.120 -0.016 0.000 0.299 305 V C -0.722 175.396 176.094 0.041 0.000 1.035 305 V CA -0.655 61.686 62.300 0.067 0.000 0.889 305 V CB 1.670 33.530 31.823 0.060 0.000 0.988 305 V HN 0.848 nan 8.190 nan 0.000 0.440 306 E N 1.858 122.079 120.200 0.036 0.000 2.288 306 E HA 0.446 4.787 4.350 -0.016 0.000 0.268 306 E C -1.378 175.267 176.600 0.074 0.000 0.885 306 E CA -0.559 55.870 56.400 0.048 0.000 0.767 306 E CB 2.374 32.109 29.700 0.058 0.000 1.220 306 E HN 0.702 nan 8.360 nan 0.000 0.427 307 C N 3.226 122.567 119.300 0.069 0.000 2.285 307 C HA 0.346 4.796 4.460 -0.016 0.000 0.335 307 C C 1.280 176.363 174.990 0.154 0.000 1.267 307 C CA -0.292 58.776 59.018 0.084 0.000 1.762 307 C CB -0.414 27.335 27.740 0.016 0.000 2.365 307 C HN 0.701 nan 8.230 nan 0.000 0.527 308 V N 5.273 125.321 119.914 0.224 0.000 2.672 308 V HA 0.402 4.512 4.120 -0.016 0.000 0.242 308 V C 1.387 177.658 176.094 0.296 0.000 1.059 308 V CA 1.325 63.808 62.300 0.305 0.000 1.081 308 V CB -0.235 31.770 31.823 0.303 0.000 0.752 308 V HN 1.055 nan 8.190 nan 0.000 0.472 309 G N -0.071 108.873 108.800 0.240 0.000 2.646 309 G HA2 0.467 4.417 3.960 -0.016 0.000 0.291 309 G HA3 0.467 4.417 3.960 -0.016 0.000 0.291 309 G C -0.880 174.135 174.900 0.191 0.000 1.445 309 G CA 0.439 45.693 45.100 0.256 0.000 0.814 309 G HN 0.121 nan 8.290 nan 0.000 0.495 310 D N -1.410 119.119 120.400 0.214 0.000 2.469 310 D HA 0.174 4.804 4.640 -0.016 0.000 0.213 310 D C 0.461 176.806 176.300 0.076 0.000 1.135 310 D CA 0.319 54.371 54.000 0.087 0.000 0.834 310 D CB 1.321 42.105 40.800 -0.026 0.000 1.009 310 D HN 0.360 nan 8.370 nan 0.000 0.507 311 D N -0.836 119.628 120.400 0.108 0.000 2.135 311 D HA 0.172 4.803 4.640 -0.016 0.000 0.318 311 D C -0.337 176.054 176.300 0.152 0.000 1.109 311 D CA 0.146 54.215 54.000 0.115 0.000 0.952 311 D CB 1.033 41.925 40.800 0.154 0.000 1.816 311 D HN -0.045 nan 8.370 nan 0.000 0.528 312 I N 1.662 122.298 120.570 0.110 0.000 2.545 312 I HA 0.710 4.870 4.170 -0.016 0.000 0.292 312 I C -0.719 175.456 176.117 0.096 0.000 1.040 312 I CA -1.126 60.242 61.300 0.114 0.000 1.068 312 I CB 1.321 39.334 38.000 0.020 0.000 1.251 312 I HN 0.069 nan 8.210 nan 0.000 0.424 313 A N 5.635 128.583 122.820 0.213 0.000 2.356 313 A HA 0.750 5.061 4.320 -0.016 0.000 0.310 313 A C -1.925 175.963 177.584 0.507 0.000 1.075 313 A CA -0.434 51.748 52.037 0.243 0.000 0.746 313 A CB 1.062 20.200 19.000 0.230 0.000 1.221 313 A HN 0.581 nan 8.150 nan 0.000 0.443 314 W N 2.305 123.719 121.300 0.190 0.000 2.376 314 W HA 0.676 5.326 4.660 -0.017 0.000 0.312 314 W C -0.313 176.303 176.519 0.162 0.000 1.060 314 W CA -1.075 56.436 57.345 0.277 0.000 1.221 314 W CB 1.069 30.637 29.460 0.181 0.000 1.281 314 W HN 0.506 nan 8.180 nan 0.000 0.456 315 M N 3.536 123.394 119.600 0.429 0.000 2.395 315 M HA 0.461 4.931 4.480 -0.016 0.000 0.307 315 M C -0.447 175.930 176.300 0.129 0.000 1.091 315 M CA -0.831 54.569 55.300 0.166 0.000 0.919 315 M CB 3.070 35.714 32.600 0.072 0.000 1.662 315 M HN 0.259 nan 8.290 nan 0.000 0.440 316 K N 2.309 122.692 120.400 -0.029 0.000 2.535 316 K HA 0.520 4.830 4.320 -0.016 0.000 0.251 316 K C -1.767 174.764 176.600 -0.114 0.000 0.942 316 K CA -0.531 55.754 56.287 -0.003 0.000 0.798 316 K CB 1.893 34.397 32.500 0.008 0.000 1.267 316 K HN 0.490 nan 8.250 nan 0.000 0.434 317 F N 3.584 123.535 119.950 0.001 0.000 2.543 317 F HA 0.027 4.544 4.527 -0.016 0.000 0.375 317 F C 1.154 176.938 175.800 -0.028 0.000 1.075 317 F CA 0.322 58.302 58.000 -0.032 0.000 1.225 317 F CB 0.432 39.393 39.000 -0.065 0.000 1.099 317 F HN 0.605 nan 8.300 nan 0.000 0.561 318 D N 2.143 122.621 120.400 0.130 0.000 2.478 318 D HA 0.314 4.945 4.640 -0.016 0.000 0.269 318 D C 0.973 177.312 176.300 0.065 0.000 1.232 318 D CA -0.331 53.708 54.000 0.064 0.000 1.059 318 D CB 0.289 41.100 40.800 0.019 0.000 1.104 318 D HN 0.439 nan 8.370 nan 0.000 0.566 319 A N -0.962 121.875 122.820 0.029 0.000 2.121 319 A HA -0.141 4.169 4.320 -0.016 0.000 0.218 319 A C 1.808 179.399 177.584 0.011 0.000 1.154 319 A CA 1.201 53.247 52.037 0.016 0.000 0.679 319 A CB -0.603 18.399 19.000 0.004 0.000 0.795 319 A HN 0.462 nan 8.150 nan 0.000 0.458 320 Q N -1.884 117.928 119.800 0.021 0.000 2.319 320 Q HA 0.339 4.670 4.340 -0.016 0.000 0.202 320 Q C 1.157 177.172 176.000 0.026 0.000 0.896 320 Q CA 0.797 56.609 55.803 0.015 0.000 0.942 320 Q CB 0.491 29.237 28.738 0.013 0.000 1.083 320 Q HN 0.847 nan 8.270 nan 0.000 0.510 321 G N 0.134 108.970 108.800 0.060 0.000 2.175 321 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.244 321 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.244 321 G C -0.217 174.831 174.900 0.248 0.000 0.982 321 G CA -0.281 44.875 45.100 0.093 0.000 0.641 321 G HN 0.261 nan 8.290 nan 0.000 0.527 322 N N 0.357 119.158 118.700 0.168 0.000 2.488 322 N HA 0.352 5.082 4.740 -0.016 0.000 0.274 322 N C -0.043 175.480 175.510 0.022 0.000 1.111 322 N CA -0.319 52.798 53.050 0.110 0.000 0.974 322 N CB 1.751 40.259 38.487 0.034 0.000 1.089 322 N HN 0.237 nan 8.380 nan 0.000 0.465 323 L N 3.913 125.031 121.223 -0.174 0.000 2.385 323 L HA 0.126 4.457 4.340 -0.016 0.000 0.285 323 L C 0.249 176.955 176.870 -0.274 0.000 1.125 323 L CA 0.019 54.508 54.840 -0.586 0.000 0.890 323 L CB -0.331 41.272 42.059 -0.761 0.000 1.251 323 L HN 0.218 nan 8.230 nan 0.000 0.445 324 R N 4.314 124.688 120.500 -0.210 0.000 2.308 324 R HA 0.654 4.985 4.340 -0.016 0.000 0.305 324 R C -0.482 175.757 176.300 -0.101 0.000 1.053 324 R CA -0.236 55.785 56.100 -0.131 0.000 0.957 324 R CB 1.230 31.471 30.300 -0.100 0.000 1.022 324 R HN 0.693 nan 8.270 nan 0.000 0.461 325 A N 4.366 127.137 122.820 -0.082 0.000 2.355 325 A HA 0.666 4.976 4.320 -0.016 0.000 0.317 325 A C -0.120 177.450 177.584 -0.023 0.000 1.094 325 A CA -0.872 51.157 52.037 -0.014 0.000 0.764 325 A CB 0.911 19.923 19.000 0.019 0.000 1.230 325 A HN 0.790 nan 8.150 nan 0.000 0.448 326 I N -0.509 120.076 120.570 0.025 0.000 2.693 326 I HA 0.614 4.775 4.170 -0.016 0.000 0.303 326 I C -0.382 175.727 176.117 -0.014 0.000 1.025 326 I CA -0.988 60.303 61.300 -0.014 0.000 1.086 326 I CB 2.083 40.054 38.000 -0.049 0.000 1.268 326 I HN 0.488 nan 8.210 nan 0.000 0.440 327 N N 5.774 124.463 118.700 -0.017 0.000 2.408 327 N HA 0.373 5.103 4.740 -0.016 0.000 0.257 327 N C -1.815 173.576 175.510 -0.198 0.000 1.064 327 N CA -2.552 50.477 53.050 -0.036 0.000 0.952 327 N CB 1.024 39.591 38.487 0.132 0.000 1.093 327 N HN 0.455 nan 8.380 nan 0.000 0.490 328 P HA -0.005 nan 4.420 nan 0.000 0.236 328 P C -0.474 176.576 177.300 -0.415 0.000 1.177 328 P CA 0.774 63.454 63.100 -0.700 0.000 0.773 328 P CB 0.482 31.249 31.700 -1.556 0.000 0.878 329 E N -0.065 119.992 120.200 -0.238 0.000 2.280 329 E HA 0.165 4.505 4.350 -0.016 0.000 0.264 329 E C 0.240 176.822 176.600 -0.030 0.000 1.064 329 E CA -0.435 55.879 56.400 -0.143 0.000 0.900 329 E CB 0.458 30.097 29.700 -0.102 0.000 1.123 329 E HN -0.139 nan 8.360 nan 0.000 0.418 330 N N -0.613 118.056 118.700 -0.051 0.000 2.171 330 N HA 0.157 4.888 4.740 -0.016 0.000 0.212 330 N C -0.596 174.838 175.510 -0.127 0.000 1.184 330 N CA 0.030 53.099 53.050 0.033 0.000 0.888 330 N CB 1.113 39.591 38.487 -0.015 0.000 1.038 330 N HN 0.495 nan 8.380 nan 0.000 0.517 331 G N -1.135 107.510 108.800 -0.258 0.000 2.721 331 G HA2 0.503 4.453 3.960 -0.016 0.000 0.296 331 G HA3 0.503 4.453 3.960 -0.016 0.000 0.296 331 G C -1.757 172.874 174.900 -0.448 0.000 1.383 331 G CA -0.608 44.228 45.100 -0.441 0.000 0.788 331 G HN -0.009 nan 8.290 nan 0.000 0.500 332 F N -0.068 119.909 119.950 0.045 0.000 2.444 332 F HA 0.561 5.078 4.527 -0.016 0.000 0.342 332 F C -0.540 175.328 175.800 0.114 0.000 1.121 332 F CA -1.415 56.640 58.000 0.092 0.000 0.997 332 F CB 2.050 41.152 39.000 0.169 0.000 1.130 332 F HN 0.264 nan 8.300 nan 0.000 0.454 333 F N 3.052 123.020 119.950 0.029 0.000 2.366 333 F HA 0.654 5.172 4.527 -0.015 0.000 0.328 333 F C 0.405 176.006 175.800 -0.333 0.000 1.180 333 F CA -1.091 56.816 58.000 -0.155 0.000 1.232 333 F CB -0.080 38.855 39.000 -0.109 0.000 1.513 333 F HN 0.481 nan 8.300 nan 0.000 0.540 334 G N 1.932 110.157 108.800 -0.958 0.000 2.400 334 G HA2 0.443 4.393 3.960 -0.016 0.000 0.301 334 G HA3 0.443 4.393 3.960 -0.016 0.000 0.301 334 G C -0.831 173.308 174.900 -1.269 0.000 1.154 334 G CA -0.624 43.768 45.100 -1.179 0.000 0.852 334 G HN 0.203 nan 8.290 nan 0.000 0.511 335 V N 1.787 121.299 119.914 -0.671 0.000 2.540 335 V HA 0.206 4.317 4.120 -0.016 0.000 0.297 335 V C 1.462 177.264 176.094 -0.488 0.000 1.024 335 V CA 0.746 62.757 62.300 -0.481 0.000 1.105 335 V CB 0.645 32.321 31.823 -0.245 0.000 0.938 335 V HN 0.985 nan 8.190 nan 0.000 0.482 336 A N 7.871 130.366 122.820 -0.541 0.000 1.850 336 A HA 0.196 4.506 4.320 -0.016 0.000 0.212 336 A C -1.342 175.608 177.584 -1.057 0.000 1.208 336 A CA 0.506 52.053 52.037 -0.816 0.000 0.609 336 A CB -1.070 17.378 19.000 -0.920 0.000 0.860 336 A HN 0.720 nan 8.150 nan 0.000 0.448 337 P HA 0.251 nan 4.420 nan 0.000 0.265 337 P C 0.847 178.066 177.300 -0.136 0.000 1.187 337 P CA 1.934 64.842 63.100 -0.321 0.000 0.766 337 P CB 0.473 32.093 31.700 -0.135 0.000 0.820 338 G N 1.545 110.384 108.800 0.066 0.000 2.241 338 G HA2 -0.226 3.725 3.960 -0.016 0.000 0.244 338 G HA3 -0.226 3.725 3.960 -0.016 0.000 0.244 338 G C 0.245 175.218 174.900 0.121 0.000 0.998 338 G CA 0.098 45.262 45.100 0.106 0.000 0.621 338 G HN 0.599 nan 8.290 nan 0.000 0.519 339 T N 2.139 116.777 114.554 0.140 0.000 2.799 339 T HA 0.543 4.884 4.350 -0.016 0.000 0.296 339 T C 0.418 175.316 174.700 0.329 0.000 0.947 339 T CA 0.858 63.082 62.100 0.206 0.000 1.141 339 T CB 1.201 70.170 68.868 0.168 0.000 0.891 339 T HN 1.436 nan 8.240 nan 0.000 0.533 340 S N 1.663 117.423 115.700 0.100 0.000 2.607 340 S HA 0.435 4.896 4.470 -0.016 0.000 0.273 340 S C 0.990 175.564 174.600 -0.044 0.000 1.148 340 S CA -0.938 57.274 58.200 0.021 0.000 0.833 340 S CB 1.031 64.202 63.200 -0.049 0.000 1.130 340 S HN 0.189 nan 8.310 nan 0.000 0.470 341 V N 2.017 121.897 119.914 -0.055 0.000 2.380 341 V HA -0.253 3.857 4.120 -0.016 0.000 0.251 341 V C 2.666 178.701 176.094 -0.098 0.000 1.063 341 V CA 2.626 64.887 62.300 -0.065 0.000 1.055 341 V CB -1.230 30.559 31.823 -0.056 0.000 0.657 341 V HN 1.022 nan 8.190 nan 0.000 0.455 342 K N 0.943 121.264 120.400 -0.132 0.000 2.116 342 K HA -0.128 4.183 4.320 -0.016 0.000 0.203 342 K C 1.978 178.411 176.600 -0.279 0.000 1.052 342 K CA 1.777 57.958 56.287 -0.177 0.000 0.952 342 K CB -0.580 31.815 32.500 -0.174 0.000 0.729 342 K HN 0.569 nan 8.250 nan 0.000 0.446 343 T N -2.394 111.935 114.554 -0.376 0.000 3.010 343 T HA 0.035 4.375 4.350 -0.016 0.000 0.252 343 T C 0.860 175.408 174.700 -0.254 0.000 1.047 343 T CA 0.342 62.050 62.100 -0.653 0.000 1.140 343 T CB -0.053 68.214 68.868 -1.001 0.000 0.885 343 T HN 0.168 nan 8.240 nan 0.000 0.464 344 N N 1.643 120.266 118.700 -0.129 0.000 2.716 344 N HA 0.308 5.038 4.740 -0.016 0.000 0.245 344 N C -2.466 173.013 175.510 -0.051 0.000 1.495 344 N CA -1.887 51.137 53.050 -0.044 0.000 0.759 344 N CB 1.685 40.178 38.487 0.010 0.000 1.261 344 N HN 0.051 nan 8.380 nan 0.000 0.515 345 P HA -0.074 nan 4.420 nan 0.000 0.218 345 P C 0.831 178.101 177.300 -0.049 0.000 1.149 345 P CA 1.056 64.125 63.100 -0.051 0.000 0.817 345 P CB 0.594 32.264 31.700 -0.050 0.000 0.785 346 N N 0.175 118.843 118.700 -0.053 0.000 2.188 346 N HA -0.082 4.648 4.740 -0.016 0.000 0.184 346 N C 1.903 177.361 175.510 -0.088 0.000 1.018 346 N CA 1.419 54.434 53.050 -0.060 0.000 0.858 346 N CB -0.825 37.627 38.487 -0.057 0.000 0.989 346 N HN 0.103 nan 8.380 nan 0.000 0.426 347 A N 1.912 124.664 122.820 -0.114 0.000 1.877 347 A HA -0.092 4.219 4.320 -0.016 0.000 0.216 347 A C 2.158 179.618 177.584 -0.207 0.000 1.186 347 A CA 0.885 52.806 52.037 -0.193 0.000 0.620 347 A CB -0.483 18.412 19.000 -0.174 0.000 0.822 347 A HN 0.098 nan 8.150 nan 0.000 0.443 348 I N 0.078 120.582 120.570 -0.109 0.000 2.151 348 I HA -0.267 3.893 4.170 -0.016 0.000 0.243 348 I C 2.253 178.334 176.117 -0.060 0.000 1.080 348 I CA 1.884 63.149 61.300 -0.059 0.000 1.339 348 I CB -1.231 36.758 38.000 -0.018 0.000 1.039 348 I HN 0.392 nan 8.210 nan 0.000 0.409 349 K N 0.107 120.475 120.400 -0.052 0.000 2.097 349 K HA -0.118 4.193 4.320 -0.016 0.000 0.206 349 K C 2.038 178.614 176.600 -0.039 0.000 1.049 349 K CA 1.718 57.985 56.287 -0.033 0.000 0.933 349 K CB -0.260 32.226 32.500 -0.023 0.000 0.717 349 K HN 0.313 nan 8.250 nan 0.000 0.442 350 T N 2.048 116.564 114.554 -0.063 0.000 2.746 350 T HA -0.096 4.245 4.350 -0.016 0.000 0.267 350 T C 1.742 176.399 174.700 -0.071 0.000 1.039 350 T CA 1.338 63.412 62.100 -0.044 0.000 1.142 350 T CB -0.231 68.636 68.868 -0.002 0.000 0.866 350 T HN 0.397 nan 8.240 nan 0.000 0.444 351 I N -0.853 119.633 120.570 -0.139 0.000 3.749 351 I HA 0.195 4.356 4.170 -0.016 0.000 0.314 351 I C 1.711 177.796 176.117 -0.053 0.000 1.267 351 I CA 0.092 61.308 61.300 -0.140 0.000 1.169 351 I CB -0.219 37.632 38.000 -0.248 0.000 1.009 351 I HN -0.068 nan 8.210 nan 0.000 0.444 352 Q N 2.950 122.721 119.800 -0.049 0.000 2.297 352 Q HA 0.027 4.357 4.340 -0.016 0.000 0.204 352 Q C 0.312 176.327 176.000 0.025 0.000 0.962 352 Q CA 1.024 56.805 55.803 -0.037 0.000 0.879 352 Q CB -0.027 28.731 28.738 0.033 0.000 0.947 352 Q HN 0.780 nan 8.270 nan 0.000 0.462 353 K N -0.983 119.441 120.400 0.040 0.000 2.512 353 K HA 0.350 4.661 4.320 -0.016 0.000 0.263 353 K C -0.488 176.167 176.600 0.091 0.000 0.966 353 K CA -0.821 55.518 56.287 0.086 0.000 0.851 353 K CB 1.219 33.771 32.500 0.087 0.000 1.395 353 K HN -0.270 nan 8.250 nan 0.000 0.440 354 N N 0.006 118.795 118.700 0.148 0.000 2.721 354 N HA -0.133 4.597 4.740 -0.016 0.000 0.249 354 N C -1.270 174.345 175.510 0.174 0.000 1.072 354 N CA 1.474 54.646 53.050 0.203 0.000 0.710 354 N CB -1.333 37.253 38.487 0.165 0.000 0.993 354 N HN 0.782 nan 8.380 nan 0.000 0.547 355 T N 0.669 115.313 114.554 0.150 0.000 2.861 355 T HA 0.655 4.995 4.350 -0.016 0.000 0.287 355 T C 0.646 175.371 174.700 0.041 0.000 1.003 355 T CA -0.497 61.598 62.100 -0.009 0.000 0.977 355 T CB 1.994 70.722 68.868 -0.233 0.000 0.996 355 T HN 0.063 nan 8.240 nan 0.000 0.448 356 I N 3.132 123.688 120.570 -0.023 0.000 2.339 356 I HA 0.437 4.598 4.170 -0.016 0.000 0.290 356 I C -0.889 175.199 176.117 -0.048 0.000 0.994 356 I CA -0.672 60.697 61.300 0.114 0.000 1.191 356 I CB 0.888 38.961 38.000 0.122 0.000 1.343 356 I HN 0.495 nan 8.210 nan 0.000 0.458 357 F N 3.415 123.531 119.950 0.277 0.000 2.443 357 F HA 0.479 4.995 4.527 -0.017 0.000 0.335 357 F C 0.462 176.406 175.800 0.240 0.000 1.104 357 F CA -0.463 57.684 58.000 0.246 0.000 1.013 357 F CB 1.963 41.120 39.000 0.263 0.000 1.136 357 F HN 0.252 nan 8.300 nan 0.000 0.470 358 T N 3.028 117.781 114.554 0.332 0.000 2.841 358 T HA 0.247 4.587 4.350 -0.016 0.000 0.285 358 T C -0.303 174.499 174.700 0.170 0.000 0.991 358 T CA -0.845 61.392 62.100 0.229 0.000 0.966 358 T CB 0.915 69.872 68.868 0.147 0.000 0.962 358 T HN 0.606 nan 8.240 nan 0.000 0.438 359 N N 0.299 119.104 118.700 0.176 0.000 2.741 359 N HA -0.140 4.590 4.740 -0.016 0.000 0.250 359 N C 0.140 175.759 175.510 0.182 0.000 1.115 359 N CA 1.079 54.240 53.050 0.186 0.000 0.724 359 N CB -1.801 36.652 38.487 -0.056 0.000 1.090 359 N HN 0.686 nan 8.380 nan 0.000 0.558 360 V N -3.410 116.658 119.914 0.255 0.000 3.234 360 V HA 0.925 5.035 4.120 -0.016 0.000 0.317 360 V C 0.947 177.195 176.094 0.257 0.000 1.081 360 V CA -0.504 61.965 62.300 0.281 0.000 1.037 360 V CB 1.635 33.712 31.823 0.423 0.000 1.148 360 V HN 0.273 nan 8.190 nan 0.000 0.453 361 A N 0.699 123.644 122.820 0.208 0.000 2.271 361 A HA 0.652 4.962 4.320 -0.016 0.000 0.288 361 A C 0.006 177.651 177.584 0.102 0.000 1.094 361 A CA -0.456 51.658 52.037 0.130 0.000 0.828 361 A CB 0.596 19.629 19.000 0.054 0.000 1.091 361 A HN 1.035 nan 8.150 nan 0.000 0.493 362 E N 0.034 120.271 120.200 0.061 0.000 2.224 362 E HA 0.444 4.785 4.350 -0.016 0.000 0.265 362 E C -0.341 176.247 176.600 -0.019 0.000 0.878 362 E CA -0.521 55.894 56.400 0.026 0.000 0.759 362 E CB 1.390 31.114 29.700 0.039 0.000 1.164 362 E HN 0.822 nan 8.360 nan 0.000 0.414 363 T N 0.786 115.305 114.554 -0.059 0.000 2.849 363 T HA 0.157 4.497 4.350 -0.016 0.000 0.284 363 T C 1.061 175.711 174.700 -0.082 0.000 1.004 363 T CA -0.522 61.511 62.100 -0.111 0.000 1.021 363 T CB 1.461 70.235 68.868 -0.155 0.000 1.013 363 T HN 0.269 nan 8.240 nan 0.000 0.527 364 S N 0.251 115.901 115.700 -0.084 0.000 2.507 364 S HA -0.047 4.413 4.470 -0.016 0.000 0.235 364 S C 1.099 175.653 174.600 -0.078 0.000 0.988 364 S CA 0.567 58.727 58.200 -0.066 0.000 0.944 364 S CB -0.361 62.804 63.200 -0.058 0.000 0.762 364 S HN 0.703 nan 8.310 nan 0.000 0.526 365 D N 0.463 120.803 120.400 -0.099 0.000 2.340 365 D HA 0.205 4.836 4.640 -0.016 0.000 0.220 365 D C 1.354 177.561 176.300 -0.156 0.000 1.039 365 D CA 0.472 54.401 54.000 -0.119 0.000 0.866 365 D CB 0.103 40.828 40.800 -0.125 0.000 0.913 365 D HN 0.431 nan 8.370 nan 0.000 0.523 366 G N 0.459 109.179 108.800 -0.133 0.000 2.149 366 G HA2 -0.161 3.790 3.960 -0.016 0.000 0.235 366 G HA3 -0.161 3.790 3.960 -0.016 0.000 0.235 366 G C 0.650 175.428 174.900 -0.204 0.000 1.018 366 G CA 0.033 45.047 45.100 -0.144 0.000 0.728 366 G HN 0.573 nan 8.290 nan 0.000 0.508 367 G N -1.409 107.291 108.800 -0.167 0.000 2.521 367 G HA2 0.855 4.806 3.960 -0.016 0.000 0.323 367 G HA3 0.855 4.806 3.960 -0.016 0.000 0.323 367 G C 0.332 175.252 174.900 0.034 0.000 1.211 367 G CA 0.079 45.127 45.100 -0.087 0.000 0.979 367 G HN 1.510 nan 8.290 nan 0.000 0.490 368 V N -2.067 117.872 119.914 0.042 0.000 2.743 368 V HA 0.777 4.887 4.120 -0.016 0.000 0.301 368 V C -0.870 175.086 176.094 -0.229 0.000 1.057 368 V CA -1.040 61.145 62.300 -0.191 0.000 1.006 368 V CB 1.295 32.782 31.823 -0.561 0.000 1.024 368 V HN 0.636 nan 8.190 nan 0.000 0.473 369 Y N 3.016 123.095 120.300 -0.368 0.000 2.544 369 Y HA 0.772 5.312 4.550 -0.016 0.000 0.342 369 Y C -1.177 174.604 175.900 -0.198 0.000 1.062 369 Y CA -0.949 56.885 58.100 -0.443 0.000 1.023 369 Y CB 2.209 40.526 38.460 -0.239 0.000 1.308 369 Y HN 1.096 nan 8.280 nan 0.000 0.457 370 W N 1.383 122.479 121.300 -0.340 0.000 3.059 370 W HA 0.612 5.261 4.660 -0.018 0.000 0.329 370 W C -1.491 174.852 176.519 -0.294 0.000 1.246 370 W CA -1.169 56.036 57.345 -0.233 0.000 1.190 370 W CB 0.207 29.590 29.460 -0.129 0.000 1.423 370 W HN 0.361 nan 8.180 nan 0.000 0.571 371 E N 1.069 121.347 120.200 0.131 0.000 2.529 371 E HA 0.369 4.710 4.350 -0.016 0.000 0.259 371 E C 1.215 177.923 176.600 0.180 0.000 0.966 371 E CA 2.572 59.035 56.400 0.105 0.000 0.937 371 E CB 0.159 29.912 29.700 0.088 0.000 0.923 371 E HN 1.195 nan 8.360 nan 0.000 0.468 372 G N 3.058 111.912 108.800 0.090 0.000 2.162 372 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.260 372 G HA3 -0.345 3.605 3.960 -0.016 0.000 0.260 372 G C 0.884 175.823 174.900 0.066 0.000 0.976 372 G CA 0.329 45.483 45.100 0.090 0.000 0.655 372 G HN 0.623 nan 8.290 nan 0.000 0.533 373 I N 0.277 120.795 120.570 -0.086 0.000 2.614 373 I HA 0.033 4.194 4.170 -0.016 0.000 0.258 373 I C 1.334 177.322 176.117 -0.215 0.000 1.189 373 I CA 1.474 62.599 61.300 -0.292 0.000 1.462 373 I CB 0.002 37.386 38.000 -1.027 0.000 1.092 373 I HN 0.280 nan 8.210 nan 0.000 0.442 374 D N 2.468 122.775 120.400 -0.156 0.000 2.689 374 D HA -0.281 4.349 4.640 -0.016 0.000 0.237 374 D C 0.042 176.296 176.300 -0.078 0.000 1.148 374 D CA 0.845 54.795 54.000 -0.083 0.000 0.656 374 D CB -0.988 39.770 40.800 -0.070 0.000 1.050 374 D HN 0.649 nan 8.370 nan 0.000 0.426 375 E N 0.500 120.655 120.200 -0.075 0.000 2.731 375 E HA 0.334 4.675 4.350 -0.016 0.000 0.248 375 E C -2.498 174.161 176.600 0.097 0.000 1.084 375 E CA -1.918 54.471 56.400 -0.020 0.000 0.776 375 E CB 0.880 30.530 29.700 -0.083 0.000 1.404 375 E HN 0.069 nan 8.360 nan 0.000 0.395 376 P HA -0.005 nan 4.420 nan 0.000 0.264 376 P C -0.713 176.620 177.300 0.054 0.000 1.193 376 P CA 0.369 63.511 63.100 0.071 0.000 0.763 376 P CB 0.466 32.184 31.700 0.031 0.000 0.810 377 L N 2.145 123.391 121.223 0.038 0.000 2.334 377 L HA 0.514 4.844 4.340 -0.016 0.000 0.277 377 L C 0.884 177.737 176.870 -0.029 0.000 1.075 377 L CA -1.160 53.668 54.840 -0.020 0.000 0.804 377 L CB 0.992 42.988 42.059 -0.105 0.000 1.174 377 L HN 0.388 nan 8.230 nan 0.000 0.438 378 A N 4.411 127.209 122.820 -0.036 0.000 2.561 378 A HA 0.249 4.559 4.320 -0.016 0.000 0.234 378 A C -2.097 175.463 177.584 -0.040 0.000 1.055 378 A CA -0.809 51.207 52.037 -0.035 0.000 0.756 378 A CB -0.789 18.188 19.000 -0.038 0.000 0.986 378 A HN 0.479 nan 8.150 nan 0.000 0.505 379 P HA 0.174 nan 4.420 nan 0.000 0.262 379 P C 0.971 178.248 177.300 -0.038 0.000 1.182 379 P CA 1.526 64.606 63.100 -0.034 0.000 0.761 379 P CB 0.559 32.242 31.700 -0.027 0.000 0.795 380 G N 1.637 110.412 108.800 -0.041 0.000 2.254 380 G HA2 -0.214 3.737 3.960 -0.016 0.000 0.225 380 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.225 380 G C -0.030 174.839 174.900 -0.051 0.000 1.003 380 G CA -0.138 44.937 45.100 -0.042 0.000 0.622 380 G HN 0.546 nan 8.290 nan 0.000 0.507 381 V N 3.321 123.198 119.914 -0.062 0.000 2.521 381 V HA 0.521 4.631 4.120 -0.016 0.000 0.286 381 V C 1.141 177.182 176.094 -0.088 0.000 1.034 381 V CA 0.720 62.972 62.300 -0.080 0.000 1.045 381 V CB 0.825 32.588 31.823 -0.100 0.000 0.974 381 V HN 0.797 nan 8.190 nan 0.000 0.480 382 T N 3.408 117.916 114.554 -0.077 0.000 2.948 382 T HA 0.814 5.154 4.350 -0.016 0.000 0.285 382 T C -0.556 174.104 174.700 -0.067 0.000 1.019 382 T CA -0.785 61.280 62.100 -0.058 0.000 1.013 382 T CB 1.788 70.639 68.868 -0.029 0.000 1.117 382 T HN 0.303 nan 8.240 nan 0.000 0.533 383 I N 0.910 121.476 120.570 -0.006 0.000 2.465 383 I HA 0.352 4.512 4.170 -0.016 0.000 0.291 383 I C -0.206 175.968 176.117 0.095 0.000 1.014 383 I CA -0.801 60.511 61.300 0.020 0.000 1.093 383 I CB 2.428 40.484 38.000 0.093 0.000 1.267 383 I HN 0.666 nan 8.210 nan 0.000 0.431 384 T N 4.268 118.856 114.554 0.055 0.000 2.749 384 T HA 0.283 4.623 4.350 -0.016 0.000 0.287 384 T C 0.310 175.047 174.700 0.062 0.000 0.970 384 T CA -0.574 61.567 62.100 0.067 0.000 0.980 384 T CB 1.095 69.988 68.868 0.041 0.000 0.924 384 T HN 0.749 nan 8.240 nan 0.000 0.456 385 S N 3.828 119.567 115.700 0.064 0.000 2.626 385 S HA 0.140 4.600 4.470 -0.016 0.000 0.257 385 S C 1.542 176.176 174.600 0.056 0.000 1.288 385 S CA -0.899 57.304 58.200 0.005 0.000 0.980 385 S CB 0.333 63.514 63.200 -0.031 0.000 0.975 385 S HN 0.917 nan 8.310 nan 0.000 0.577 386 W N 0.407 121.686 121.300 -0.035 0.000 2.611 386 W HA 0.114 4.764 4.660 -0.017 0.000 0.251 386 W C 0.514 177.038 176.519 0.008 0.000 1.265 386 W CA 0.477 57.825 57.345 0.005 0.000 1.295 386 W CB -0.744 28.729 29.460 0.021 0.000 1.129 386 W HN 0.618 nan 8.180 nan 0.000 0.630 387 K N 1.078 121.060 120.400 -0.696 0.000 2.417 387 K HA -0.060 4.250 4.320 -0.016 0.000 0.196 387 K C 0.288 176.719 176.600 -0.281 0.000 1.023 387 K CA 0.233 56.105 56.287 -0.690 0.000 1.122 387 K CB -0.424 31.633 32.500 -0.738 0.000 0.850 387 K HN -0.062 nan 8.250 nan 0.000 0.521 388 N N 1.743 120.357 118.700 -0.143 0.000 2.754 388 N HA -0.163 4.567 4.740 -0.016 0.000 0.248 388 N C -1.406 174.082 175.510 -0.037 0.000 1.093 388 N CA 0.925 53.943 53.050 -0.053 0.000 0.699 388 N CB -0.618 37.846 38.487 -0.038 0.000 1.016 388 N HN 0.157 nan 8.380 nan 0.000 0.552 389 K N 0.073 120.457 120.400 -0.028 0.000 2.328 389 K HA 0.295 4.605 4.320 -0.016 0.000 0.246 389 K C -0.299 176.346 176.600 0.075 0.000 0.955 389 K CA -0.924 55.370 56.287 0.013 0.000 0.817 389 K CB 1.166 33.668 32.500 0.004 0.000 1.208 389 K HN 0.046 nan 8.250 nan 0.000 0.432 390 E N 0.941 121.185 120.200 0.074 0.000 2.392 390 E HA 0.015 4.356 4.350 -0.016 0.000 0.264 390 E C -0.907 175.804 176.600 0.184 0.000 1.024 390 E CA 0.350 56.812 56.400 0.103 0.000 0.903 390 E CB 0.551 30.280 29.700 0.048 0.000 0.963 390 E HN 0.428 nan 8.360 nan 0.000 0.432 391 W N 2.625 123.919 121.300 -0.010 0.000 3.022 391 W HA 0.357 5.004 4.660 -0.022 0.000 0.335 391 W C -0.672 175.844 176.519 -0.005 0.000 1.133 391 W CA -0.568 56.781 57.345 0.007 0.000 1.219 391 W CB 1.206 30.689 29.460 0.039 0.000 1.409 391 W HN 0.321 nan 8.180 nan 0.000 0.507 392 R N 4.897 124.967 120.500 -0.717 0.000 2.711 392 R HA 0.356 4.686 4.340 -0.016 0.000 0.284 392 R C -1.883 173.643 176.300 -1.290 0.000 0.968 392 R CA -1.704 53.992 56.100 -0.673 0.000 0.924 392 R CB 1.819 31.880 30.300 -0.399 0.000 1.162 392 R HN 0.185 nan 8.270 nan 0.000 0.465 393 P HA -0.164 nan 4.420 nan 0.000 0.218 393 P C 0.614 177.700 177.300 -0.357 0.000 1.146 393 P CA 1.217 64.060 63.100 -0.429 0.000 0.813 393 P CB 0.372 32.032 31.700 -0.067 0.000 0.778 394 Q N -1.183 118.403 119.800 -0.356 0.000 2.425 394 Q HA 0.029 4.359 4.340 -0.016 0.000 0.204 394 Q C 0.157 176.024 176.000 -0.221 0.000 0.933 394 Q CA 0.293 55.970 55.803 -0.210 0.000 0.939 394 Q CB -0.410 28.240 28.738 -0.148 0.000 1.044 394 Q HN 0.265 nan 8.270 nan 0.000 0.513 395 D N 0.055 120.207 120.400 -0.414 0.000 2.378 395 D HA -0.091 4.539 4.640 -0.016 0.000 0.238 395 D C 0.866 177.140 176.300 -0.044 0.000 1.180 395 D CA 0.152 53.977 54.000 -0.292 0.000 0.895 395 D CB 0.655 41.135 40.800 -0.534 0.000 1.192 395 D HN 0.145 nan 8.370 nan 0.000 0.438 396 E N 0.184 120.399 120.200 0.024 0.000 2.031 396 E HA -0.152 4.188 4.350 -0.016 0.000 0.193 396 E C -0.074 176.629 176.600 0.171 0.000 0.994 396 E CA 0.871 57.321 56.400 0.083 0.000 0.800 396 E CB 0.329 30.066 29.700 0.061 0.000 0.752 396 E HN 0.347 nan 8.360 nan 0.000 0.447 397 E N 1.209 121.561 120.200 0.253 0.000 2.283 397 E HA 0.249 4.589 4.350 -0.016 0.000 0.267 397 E C -2.186 174.690 176.600 0.461 0.000 1.045 397 E CA -2.357 54.225 56.400 0.302 0.000 0.884 397 E CB 0.839 30.702 29.700 0.271 0.000 1.106 397 E HN 0.227 nan 8.360 nan 0.000 0.408 398 P HA 0.013 nan 4.420 nan 0.000 0.272 398 P C 0.966 178.240 177.300 -0.044 0.000 1.230 398 P CA -0.114 63.095 63.100 0.181 0.000 0.788 398 P CB 0.598 32.332 31.700 0.056 0.000 0.949 399 C N 0.076 119.001 119.300 -0.625 0.000 2.464 399 C HA 0.463 4.913 4.460 -0.016 0.000 0.278 399 C C 1.112 176.029 174.990 -0.120 0.000 1.375 399 C CA 0.328 58.779 59.018 -0.945 0.000 1.761 399 C CB -1.341 25.435 27.740 -1.606 0.000 1.944 399 C HN 0.625 nan 8.230 nan 0.000 0.509 400 A N 0.101 122.884 122.820 -0.063 0.000 2.374 400 A HA 0.559 4.870 4.320 -0.016 0.000 0.317 400 A C -0.373 177.005 177.584 -0.343 0.000 1.094 400 A CA -0.354 51.654 52.037 -0.047 0.000 0.765 400 A CB 0.106 19.142 19.000 0.060 0.000 1.268 400 A HN 0.582 nan 8.150 nan 0.000 0.438 401 H N 2.348 120.843 119.070 -0.958 0.000 3.001 401 H HA 0.048 4.598 4.556 -0.011 0.000 0.334 401 H C -1.715 173.322 175.328 -0.486 0.000 1.034 401 H CA -0.580 54.843 56.048 -1.042 0.000 1.420 401 H CB 1.139 30.023 29.762 -1.462 0.000 1.405 401 H HN 0.276 nan 8.280 nan 0.000 0.593 402 P HA -0.130 nan 4.420 nan 0.000 0.219 402 P C 0.623 177.787 177.300 -0.226 0.000 1.146 402 P CA 1.480 64.338 63.100 -0.403 0.000 0.808 402 P CB 0.252 31.703 31.700 -0.415 0.000 0.779 403 N N -1.376 117.298 118.700 -0.043 0.000 2.321 403 N HA 0.076 4.806 4.740 -0.016 0.000 0.242 403 N C -0.581 174.931 175.510 0.003 0.000 1.141 403 N CA -0.118 52.952 53.050 0.034 0.000 0.864 403 N CB -0.231 38.299 38.487 0.071 0.000 1.100 403 N HN -0.148 nan 8.380 nan 0.000 0.510 404 S N 0.520 116.179 115.700 -0.068 0.000 2.573 404 S HA 0.261 4.721 4.470 -0.016 0.000 0.277 404 S C 0.144 174.611 174.600 -0.221 0.000 1.346 404 S CA -0.097 58.041 58.200 -0.103 0.000 1.034 404 S CB 0.783 63.924 63.200 -0.099 0.000 0.879 404 S HN 0.224 nan 8.310 nan 0.000 0.528 405 R N 0.762 121.129 120.500 -0.223 0.000 2.795 405 R HA 0.480 4.811 4.340 -0.016 0.000 0.275 405 R C -1.073 175.064 176.300 -0.271 0.000 0.981 405 R CA -0.699 55.100 56.100 -0.502 0.000 0.917 405 R CB 1.313 31.037 30.300 -0.961 0.000 1.202 405 R HN 0.669 nan 8.270 nan 0.000 0.469 406 F N -1.234 118.521 119.950 -0.325 0.000 2.458 406 F HA 0.645 5.162 4.527 -0.016 0.000 0.330 406 F C -0.167 175.484 175.800 -0.247 0.000 1.082 406 F CA -1.444 56.333 58.000 -0.371 0.000 0.995 406 F CB 1.128 39.889 39.000 -0.398 0.000 1.170 406 F HN 0.306 nan 8.300 nan 0.000 0.478 407 C N 3.392 122.710 119.300 0.030 0.000 2.356 407 C HA 0.761 5.211 4.460 -0.016 0.000 0.324 407 C C -0.540 174.491 174.990 0.068 0.000 1.167 407 C CA 0.095 59.198 59.018 0.141 0.000 1.420 407 C CB -0.171 27.662 27.740 0.156 0.000 2.036 407 C HN 1.086 nan 8.230 nan 0.000 0.435 408 T N 6.779 121.408 114.554 0.125 0.000 2.912 408 T HA 0.611 4.951 4.350 -0.016 0.000 0.299 408 T C -2.987 171.672 174.700 -0.067 0.000 1.052 408 T CA -1.055 61.072 62.100 0.045 0.000 0.996 408 T CB 1.879 70.798 68.868 0.084 0.000 1.070 408 T HN 0.463 nan 8.240 nan 0.000 0.465 409 P HA 0.243 nan 4.420 nan 0.000 0.267 409 P C 0.165 177.254 177.300 -0.352 0.000 1.205 409 P CA -0.115 62.871 63.100 -0.189 0.000 0.765 409 P CB 0.554 32.195 31.700 -0.100 0.000 0.828 410 A N 3.571 126.007 122.820 -0.640 0.000 1.972 410 A HA -0.187 4.123 4.320 -0.016 0.000 0.219 410 A C 2.108 179.280 177.584 -0.686 0.000 1.169 410 A CA 2.154 53.557 52.037 -1.058 0.000 0.635 410 A CB -1.620 16.558 19.000 -1.370 0.000 0.810 410 A HN 0.588 nan 8.150 nan 0.000 0.446 411 S N -0.624 114.840 115.700 -0.392 0.000 2.465 411 S HA -0.216 4.245 4.470 -0.016 0.000 0.241 411 S C 1.602 176.142 174.600 -0.100 0.000 1.000 411 S CA 1.458 59.569 58.200 -0.149 0.000 0.964 411 S CB -0.425 62.827 63.200 0.088 0.000 0.763 411 S HN 0.713 nan 8.310 nan 0.000 0.512 412 Q N -0.322 119.418 119.800 -0.100 0.000 2.392 412 Q HA 0.226 4.556 4.340 -0.016 0.000 0.203 412 Q C 0.528 176.522 176.000 -0.011 0.000 0.917 412 Q CA -0.139 55.644 55.803 -0.033 0.000 0.939 412 Q CB 0.162 28.889 28.738 -0.018 0.000 1.063 412 Q HN 0.651 nan 8.270 nan 0.000 0.516 413 C N 3.068 122.366 119.300 -0.003 0.000 2.651 413 C HA 0.091 4.542 4.460 -0.016 0.000 0.410 413 C C -0.905 174.079 174.990 -0.010 0.000 1.372 413 C CA -1.632 57.409 59.018 0.039 0.000 1.707 413 C CB 0.449 28.265 27.740 0.128 0.000 2.501 413 C HN 0.358 nan 8.230 nan 0.000 0.598 414 P HA -0.080 nan 4.420 nan 0.000 0.225 414 P C 0.548 177.847 177.300 -0.001 0.000 1.148 414 P CA 1.502 64.600 63.100 -0.004 0.000 0.779 414 P CB -0.204 31.492 31.700 -0.006 0.000 0.780 415 I N -4.717 115.849 120.570 -0.006 0.000 3.762 415 I HA 0.349 4.509 4.170 -0.016 0.000 0.333 415 I C 0.298 176.418 176.117 0.004 0.000 1.566 415 I CA -1.121 60.182 61.300 0.004 0.000 1.129 415 I CB -0.224 37.779 38.000 0.004 0.000 1.218 415 I HN -0.343 nan 8.210 nan 0.000 0.456 416 I N 2.332 122.884 120.570 -0.031 0.000 2.710 416 I HA -0.003 4.158 4.170 -0.016 0.000 0.286 416 I C 0.477 176.615 176.117 0.035 0.000 1.181 416 I CA 0.557 61.798 61.300 -0.098 0.000 1.430 416 I CB 0.295 38.081 38.000 -0.356 0.000 1.367 416 I HN 0.342 nan 8.210 nan 0.000 0.577 417 D N 8.885 129.362 120.400 0.128 0.000 2.389 417 D HA 0.154 4.784 4.640 -0.016 0.000 0.247 417 D C -1.532 174.964 176.300 0.325 0.000 1.128 417 D CA -1.033 53.113 54.000 0.243 0.000 0.884 417 D CB 1.052 42.057 40.800 0.343 0.000 1.194 417 D HN 0.363 nan 8.370 nan 0.000 0.441 418 P HA -0.093 nan 4.420 nan 0.000 0.225 418 P C 0.111 177.533 177.300 0.204 0.000 1.148 418 P CA 0.669 63.901 63.100 0.219 0.000 0.779 418 P CB 0.193 31.982 31.700 0.148 0.000 0.780 419 A N -0.549 122.408 122.820 0.229 0.000 2.500 419 A HA 0.108 4.419 4.320 -0.016 0.000 0.267 419 A C 1.587 179.235 177.584 0.106 0.000 1.290 419 A CA -0.689 51.420 52.037 0.121 0.000 0.928 419 A CB -1.314 17.738 19.000 0.086 0.000 1.066 419 A HN 0.313 nan 8.150 nan 0.000 0.516 420 W N 0.530 121.856 121.300 0.043 0.000 2.611 420 W HA 0.007 4.658 4.660 -0.016 0.000 0.251 420 W C -0.079 176.429 176.519 -0.018 0.000 1.265 420 W CA 1.208 58.568 57.345 0.025 0.000 1.295 420 W CB -0.242 29.252 29.460 0.056 0.000 1.129 420 W HN 0.493 nan 8.180 nan 0.000 0.630 421 E N 0.766 120.558 120.200 -0.680 0.000 2.660 421 E HA 0.024 4.364 4.350 -0.016 0.000 0.216 421 E C 0.161 176.545 176.600 -0.361 0.000 0.986 421 E CA -0.170 55.791 56.400 -0.732 0.000 1.037 421 E CB 0.636 29.748 29.700 -0.979 0.000 1.041 421 E HN -0.089 nan 8.360 nan 0.000 0.480 422 S N 2.216 117.780 115.700 -0.226 0.000 2.515 422 S HA 0.052 4.512 4.470 -0.016 0.000 0.285 422 S C -1.619 172.893 174.600 -0.147 0.000 1.265 422 S CA -1.334 56.776 58.200 -0.150 0.000 1.079 422 S CB 0.705 63.844 63.200 -0.102 0.000 0.877 422 S HN -0.074 nan 8.310 nan 0.000 0.493 423 P HA -0.154 nan 4.420 nan 0.000 0.215 423 P C 1.306 178.547 177.300 -0.098 0.000 1.153 423 P CA 1.046 64.078 63.100 -0.113 0.000 0.853 423 P CB 0.026 31.670 31.700 -0.093 0.000 0.788 424 E N -0.222 119.924 120.200 -0.089 0.000 2.358 424 E HA 0.063 4.403 4.350 -0.016 0.000 0.195 424 E C 1.127 177.670 176.600 -0.095 0.000 1.010 424 E CA 0.978 57.329 56.400 -0.082 0.000 0.856 424 E CB -0.836 28.824 29.700 -0.067 0.000 0.795 424 E HN 0.175 nan 8.360 nan 0.000 0.504 425 G N 0.694 109.427 108.800 -0.112 0.000 2.760 425 G HA2 -0.201 3.750 3.960 -0.016 0.000 0.246 425 G HA3 -0.201 3.750 3.960 -0.016 0.000 0.246 425 G C -0.201 174.586 174.900 -0.187 0.000 1.359 425 G CA -0.026 44.995 45.100 -0.131 0.000 0.861 425 G HN 0.756 nan 8.290 nan 0.000 0.541 426 V N -2.541 117.214 119.914 -0.266 0.000 2.628 426 V HA 0.863 4.973 4.120 -0.016 0.000 0.306 426 V C -2.280 173.629 176.094 -0.308 0.000 1.045 426 V CA -2.036 59.977 62.300 -0.477 0.000 0.905 426 V CB 2.225 33.375 31.823 -1.122 0.000 0.997 426 V HN 0.890 nan 8.190 nan 0.000 0.436 427 P HA 0.353 nan 4.420 nan 0.000 0.281 427 P C -0.571 176.746 177.300 0.028 0.000 1.286 427 P CA -0.090 62.974 63.100 -0.060 0.000 0.772 427 P CB 0.683 32.381 31.700 -0.003 0.000 0.862 428 I N 4.162 124.739 120.570 0.011 0.000 2.396 428 I HA 0.120 4.280 4.170 -0.016 0.000 0.289 428 I C 1.407 177.573 176.117 0.082 0.000 1.056 428 I CA 0.178 61.522 61.300 0.074 0.000 1.365 428 I CB 0.269 38.298 38.000 0.048 0.000 1.407 428 I HN 0.433 nan 8.210 nan 0.000 0.509 429 E N 3.768 124.032 120.200 0.106 0.000 2.473 429 E HA 0.253 4.593 4.350 -0.016 0.000 0.204 429 E C 0.743 177.417 176.600 0.123 0.000 0.994 429 E CA -0.090 56.361 56.400 0.085 0.000 0.945 429 E CB 1.169 30.886 29.700 0.028 0.000 0.990 429 E HN 0.786 nan 8.360 nan 0.000 0.493 430 G N 1.002 109.896 108.800 0.157 0.000 2.733 430 G HA2 0.604 4.554 3.960 -0.016 0.000 0.297 430 G HA3 0.604 4.554 3.960 -0.016 0.000 0.297 430 G C -1.302 173.704 174.900 0.178 0.000 1.422 430 G CA -0.602 44.632 45.100 0.223 0.000 0.942 430 G HN -0.045 nan 8.290 nan 0.000 0.510 431 I N 1.405 122.056 120.570 0.135 0.000 2.465 431 I HA 0.454 4.614 4.170 -0.016 0.000 0.291 431 I C -0.647 175.366 176.117 -0.173 0.000 1.014 431 I CA -0.761 60.519 61.300 -0.033 0.000 1.093 431 I CB 2.205 40.187 38.000 -0.030 0.000 1.267 431 I HN 0.217 nan 8.210 nan 0.000 0.431 432 I N 5.713 126.127 120.570 -0.260 0.000 2.433 432 I HA 0.425 4.585 4.170 -0.016 0.000 0.292 432 I C -0.890 174.988 176.117 -0.399 0.000 1.001 432 I CA -0.466 60.717 61.300 -0.194 0.000 1.119 432 I CB 1.446 39.444 38.000 -0.003 0.000 1.289 432 I HN 0.262 nan 8.210 nan 0.000 0.438 433 F N 3.019 122.938 119.950 -0.052 0.000 2.483 433 F HA 0.899 5.416 4.527 -0.017 0.000 0.329 433 F C 0.757 176.372 175.800 -0.308 0.000 1.064 433 F CA -0.822 57.107 58.000 -0.119 0.000 0.986 433 F CB 2.077 40.988 39.000 -0.148 0.000 1.218 433 F HN 0.502 nan 8.300 nan 0.000 0.484 434 G N -0.536 108.252 108.800 -0.019 0.000 2.355 434 G HA2 0.549 4.499 3.960 -0.016 0.000 0.296 434 G HA3 0.549 4.499 3.960 -0.016 0.000 0.296 434 G C -1.353 173.402 174.900 -0.241 0.000 1.507 434 G CA -0.072 44.718 45.100 -0.517 0.000 0.823 434 G HN 1.038 nan 8.290 nan 0.000 0.569 435 G N -0.970 107.660 108.800 -0.284 0.000 2.634 435 G HA2 0.622 4.573 3.960 -0.016 0.000 0.309 435 G HA3 0.622 4.573 3.960 -0.016 0.000 0.309 435 G C -1.324 173.510 174.900 -0.109 0.000 1.299 435 G CA -0.965 44.036 45.100 -0.164 0.000 0.798 435 G HN 0.594 nan 8.290 nan 0.000 0.490 436 R N 1.004 121.382 120.500 -0.204 0.000 2.205 436 R HA 0.465 4.795 4.340 -0.016 0.000 0.342 436 R C -0.636 175.630 176.300 -0.056 0.000 1.058 436 R CA -0.470 55.493 56.100 -0.228 0.000 0.904 436 R CB 0.776 30.776 30.300 -0.500 0.000 1.089 436 R HN 0.105 nan 8.270 nan 0.000 0.471 437 R N 3.876 124.411 120.500 0.059 0.000 2.422 437 R HA 0.198 4.528 4.340 -0.016 0.000 0.307 437 R C -2.032 174.304 176.300 0.059 0.000 1.004 437 R CA -2.241 53.880 56.100 0.035 0.000 0.882 437 R CB 1.649 31.971 30.300 0.038 0.000 1.164 437 R HN 0.398 nan 8.270 nan 0.000 0.489 438 P HA -0.004 nan 4.420 nan 0.000 0.225 438 P C -0.157 177.128 177.300 -0.025 0.000 1.156 438 P CA 0.697 63.817 63.100 0.033 0.000 0.787 438 P CB 0.650 32.350 31.700 0.001 0.000 0.802 439 A N -1.750 121.022 122.820 -0.080 0.000 2.498 439 A HA 0.649 4.960 4.320 -0.016 0.000 0.298 439 A C 0.920 178.160 177.584 -0.574 0.000 1.075 439 A CA -0.019 51.889 52.037 -0.215 0.000 0.714 439 A CB 1.113 20.040 19.000 -0.121 0.000 1.299 439 A HN 0.165 nan 8.150 nan 0.000 0.407 440 G N -0.434 107.854 108.800 -0.854 0.000 2.458 440 G HA2 -0.180 3.770 3.960 -0.016 0.000 0.237 440 G HA3 -0.180 3.770 3.960 -0.016 0.000 0.237 440 G C 0.356 174.832 174.900 -0.707 0.000 1.113 440 G CA 0.417 44.513 45.100 -1.674 0.000 0.655 440 G HN 1.698 nan 8.290 nan 0.000 0.513 441 V N 3.813 123.524 119.914 -0.338 0.000 2.406 441 V HA 0.484 4.594 4.120 -0.016 0.000 0.272 441 V C -1.437 174.683 176.094 0.043 0.000 1.043 441 V CA -1.337 61.022 62.300 0.099 0.000 0.915 441 V CB 1.400 33.330 31.823 0.177 0.000 0.988 441 V HN 0.215 nan 8.190 nan 0.000 0.466 442 P HA 0.110 nan 4.420 nan 0.000 0.273 442 P C 0.825 177.952 177.300 -0.289 0.000 1.250 442 P CA -0.481 62.522 63.100 -0.161 0.000 0.793 442 P CB 0.705 32.374 31.700 -0.052 0.000 1.011 443 L N 1.939 122.698 121.223 -0.773 0.000 2.043 443 L HA -0.034 4.297 4.340 -0.016 0.000 0.212 443 L C 0.512 177.117 176.870 -0.442 0.000 1.075 443 L CA 2.077 56.477 54.840 -0.733 0.000 0.752 443 L CB -0.139 41.221 42.059 -1.165 0.000 0.891 443 L HN 0.214 nan 8.230 nan 0.000 0.432 444 V N -0.898 118.852 119.914 -0.275 0.000 2.924 444 V HA 0.432 4.543 4.120 -0.016 0.000 0.300 444 V C -1.653 174.609 176.094 0.280 0.000 1.227 444 V CA -0.599 61.701 62.300 -0.001 0.000 0.954 444 V CB 1.889 33.705 31.823 -0.011 0.000 1.055 444 V HN 0.357 nan 8.190 nan 0.000 0.429 445 Y N 2.466 122.930 120.300 0.272 0.000 2.644 445 Y HA 0.838 5.377 4.550 -0.018 0.000 0.338 445 Y C -0.878 175.347 175.900 0.542 0.000 1.119 445 Y CA -1.012 57.305 58.100 0.362 0.000 1.060 445 Y CB 1.698 40.294 38.460 0.226 0.000 1.294 445 Y HN 0.698 nan 8.280 nan 0.000 0.472 446 E N 1.883 122.513 120.200 0.716 0.000 2.210 446 E HA 0.693 5.033 4.350 -0.016 0.000 0.266 446 E C -0.960 175.902 176.600 0.437 0.000 0.883 446 E CA -1.151 55.545 56.400 0.493 0.000 0.761 446 E CB 1.824 31.864 29.700 0.567 0.000 1.156 446 E HN 1.057 nan 8.360 nan 0.000 0.412 447 A N 4.332 127.288 122.820 0.227 0.000 2.483 447 A HA 0.107 4.417 4.320 -0.016 0.000 0.238 447 A C 0.904 178.731 177.584 0.406 0.000 1.070 447 A CA -0.021 52.191 52.037 0.291 0.000 0.770 447 A CB 0.239 19.276 19.000 0.063 0.000 1.008 447 A HN 0.853 nan 8.150 nan 0.000 0.497 448 L N 1.182 122.745 121.223 0.567 0.000 2.418 448 L HA 0.080 4.410 4.340 -0.016 0.000 0.218 448 L C 0.946 177.975 176.870 0.266 0.000 1.125 448 L CA 1.070 56.084 54.840 0.290 0.000 0.835 448 L CB -0.516 41.549 42.059 0.010 0.000 0.953 448 L HN 0.909 nan 8.230 nan 0.000 0.454 449 S N -3.819 112.062 115.700 0.302 0.000 2.636 449 S HA 0.037 4.497 4.470 -0.016 0.000 0.266 449 S C -0.087 174.713 174.600 0.333 0.000 1.147 449 S CA -0.923 57.444 58.200 0.279 0.000 0.815 449 S CB 0.290 63.630 63.200 0.234 0.000 1.119 449 S HN 0.205 nan 8.310 nan 0.000 0.470 450 W N 1.226 122.620 121.300 0.156 0.000 2.335 450 W HA -0.193 4.458 4.660 -0.014 0.000 0.311 450 W C 1.549 178.209 176.519 0.236 0.000 1.213 450 W CA 2.472 59.930 57.345 0.188 0.000 1.274 450 W CB -0.430 29.116 29.460 0.144 0.000 1.148 450 W HN 0.873 nan 8.180 nan 0.000 0.498 451 Q N -0.973 119.015 119.800 0.315 0.000 2.050 451 Q HA -0.261 4.069 4.340 -0.016 0.000 0.202 451 Q C 2.287 178.420 176.000 0.221 0.000 0.980 451 Q CA 2.207 58.147 55.803 0.227 0.000 0.840 451 Q CB -1.367 27.516 28.738 0.242 0.000 0.898 451 Q HN 0.500 nan 8.270 nan 0.000 0.424 452 H N -0.669 118.482 119.070 0.134 0.000 2.352 452 H HA -0.104 4.443 4.556 -0.016 0.000 0.299 452 H C 1.888 177.333 175.328 0.194 0.000 1.097 452 H CA 1.128 57.269 56.048 0.155 0.000 1.311 452 H CB -0.036 29.796 29.762 0.118 0.000 1.377 452 H HN 0.392 nan 8.280 nan 0.000 0.504 453 G N 0.159 108.974 108.800 0.026 0.000 2.422 453 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.218 453 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.218 453 G C 1.827 176.650 174.900 -0.129 0.000 1.146 453 G CA 0.948 46.002 45.100 -0.077 0.000 0.769 453 G HN 0.340 nan 8.290 nan 0.000 0.547 454 V N 0.388 120.213 119.914 -0.148 0.000 2.427 454 V HA -0.082 4.028 4.120 -0.016 0.000 0.248 454 V C 2.284 178.369 176.094 -0.014 0.000 1.051 454 V CA 1.604 63.865 62.300 -0.065 0.000 1.048 454 V CB -0.627 31.207 31.823 0.018 0.000 0.666 454 V HN 0.401 nan 8.190 nan 0.000 0.456 455 F N 0.972 120.887 119.950 -0.058 0.000 2.095 455 F HA -0.199 4.319 4.527 -0.015 0.000 0.298 455 F C 2.227 177.955 175.800 -0.120 0.000 1.104 455 F CA 1.902 59.891 58.000 -0.019 0.000 1.232 455 F CB -0.455 38.587 39.000 0.069 0.000 0.987 455 F HN -0.038 nan 8.300 nan 0.000 0.475 456 V N 0.844 120.588 119.914 -0.283 0.000 2.287 456 V HA -0.299 3.811 4.120 -0.016 0.000 0.248 456 V C 2.799 178.480 176.094 -0.690 0.000 1.053 456 V CA 2.078 64.141 62.300 -0.395 0.000 1.027 456 V CB -1.739 29.984 31.823 -0.167 0.000 0.646 456 V HN 0.589 nan 8.190 nan 0.000 0.447 457 G N -0.463 107.616 108.800 -1.202 0.000 2.446 457 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.217 457 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.217 457 G C 1.749 175.993 174.900 -1.093 0.000 1.168 457 G CA 1.103 44.820 45.100 -2.305 0.000 0.771 457 G HN 0.644 nan 8.290 nan 0.000 0.551 458 A N 0.726 123.287 122.820 -0.431 0.000 2.019 458 A HA 0.356 4.667 4.320 -0.016 0.000 0.219 458 A C 2.561 180.113 177.584 -0.053 0.000 1.164 458 A CA 2.048 54.160 52.037 0.125 0.000 0.644 458 A CB -0.405 18.718 19.000 0.205 0.000 0.805 458 A HN 0.849 nan 8.150 nan 0.000 0.449 459 A N -1.249 121.335 122.820 -0.392 0.000 2.275 459 A HA 0.445 4.755 4.320 -0.016 0.000 0.212 459 A C 0.971 178.414 177.584 -0.234 0.000 1.201 459 A CA -0.292 51.537 52.037 -0.346 0.000 0.843 459 A CB -0.451 18.147 19.000 -0.671 0.000 0.873 459 A HN 0.511 nan 8.150 nan 0.000 0.492 460 M N 0.863 120.320 119.600 -0.240 0.000 2.248 460 M HA 0.090 4.560 4.480 -0.016 0.000 0.343 460 M C 0.167 176.346 176.300 -0.201 0.000 1.243 460 M CA 1.047 56.252 55.300 -0.158 0.000 1.025 460 M CB 0.215 32.725 32.600 -0.148 0.000 1.759 460 M HN 0.293 nan 8.290 nan 0.000 0.452 461 R N 1.145 121.523 120.500 -0.202 0.000 2.795 461 R HA 0.745 5.075 4.340 -0.016 0.000 0.275 461 R C -1.253 174.937 176.300 -0.182 0.000 0.981 461 R CA -0.773 55.140 56.100 -0.312 0.000 0.917 461 R CB 2.453 32.470 30.300 -0.471 0.000 1.202 461 R HN 0.670 nan 8.270 nan 0.000 0.469 462 S N 0.347 115.931 115.700 -0.193 0.000 2.543 462 S HA 0.155 4.616 4.470 -0.016 0.000 0.274 462 S C -1.451 173.054 174.600 -0.158 0.000 1.149 462 S CA -0.796 57.313 58.200 -0.152 0.000 0.866 462 S CB 1.375 64.498 63.200 -0.129 0.000 1.111 462 S HN 0.559 nan 8.310 nan 0.000 0.457 463 E N 1.766 121.875 120.200 -0.153 0.000 2.442 463 E HA 0.321 4.661 4.350 -0.016 0.000 0.262 463 E C 0.470 176.995 176.600 -0.125 0.000 1.004 463 E CA 0.201 56.520 56.400 -0.135 0.000 0.928 463 E CB 0.562 30.181 29.700 -0.135 0.000 0.937 463 E HN 0.684 nan 8.360 nan 0.000 0.446 464 A N 2.927 125.687 122.820 -0.100 0.000 2.483 464 A HA 0.202 4.512 4.320 -0.016 0.000 0.238 464 A C 0.500 178.055 177.584 -0.049 0.000 1.070 464 A CA 0.211 52.209 52.037 -0.066 0.000 0.770 464 A CB 0.249 19.229 19.000 -0.032 0.000 1.008 464 A HN 0.662 nan 8.150 nan 0.000 0.497 465 T N -2.269 112.273 114.554 -0.021 0.000 2.807 465 T HA 0.657 4.997 4.350 -0.016 0.000 0.277 465 T C 0.581 175.279 174.700 -0.003 0.000 1.006 465 T CA 0.002 62.087 62.100 -0.025 0.000 1.006 465 T CB 1.394 70.244 68.868 -0.030 0.000 1.274 465 T HN 1.345 nan 8.240 nan 0.000 0.569 466 A N -0.501 122.305 122.820 -0.023 0.000 2.307 466 A HA 0.641 4.951 4.320 -0.016 0.000 0.218 466 A C 2.136 179.722 177.584 0.002 0.000 1.228 466 A CA 0.602 52.620 52.037 -0.030 0.000 0.857 466 A CB -1.185 17.760 19.000 -0.091 0.000 0.897 466 A HN 1.146 nan 8.150 nan 0.000 0.495 467 A N -0.540 122.299 122.820 0.030 0.000 2.015 467 A HA 0.451 4.761 4.320 -0.016 0.000 0.219 467 A C 1.462 179.090 177.584 0.074 0.000 1.163 467 A CA 1.588 53.667 52.037 0.070 0.000 0.646 467 A CB -0.282 18.786 19.000 0.114 0.000 0.806 467 A HN 1.011 nan 8.150 nan 0.000 0.448 468 A N -0.849 121.997 122.820 0.043 0.000 3.423 468 A HA 0.566 4.876 4.320 -0.016 0.000 0.226 468 A C 0.786 178.326 177.584 -0.073 0.000 1.055 468 A CA 0.340 52.373 52.037 -0.006 0.000 0.786 468 A CB 0.026 19.024 19.000 -0.004 0.000 1.400 468 A HN 0.159 nan 8.150 nan 0.000 0.673 469 E N 0.813 120.888 120.200 -0.210 0.000 2.489 469 E HA -0.019 4.321 4.350 -0.016 0.000 0.193 469 E C -0.686 175.765 176.600 -0.249 0.000 1.057 469 E CA 0.071 56.334 56.400 -0.228 0.000 0.866 469 E CB -0.343 29.216 29.700 -0.235 0.000 0.916 469 E HN 0.568 nan 8.360 nan 0.000 0.500 470 H N 2.228 121.288 119.070 -0.016 0.000 2.800 470 H HA 0.255 4.799 4.556 -0.020 0.000 0.291 470 H C 0.353 175.666 175.328 -0.025 0.000 1.076 470 H CA -0.031 56.004 56.048 -0.021 0.000 1.452 470 H CB 0.765 30.509 29.762 -0.031 0.000 1.461 470 H HN -0.015 nan 8.280 nan 0.000 0.488 471 K N 1.487 121.933 120.400 0.077 0.000 2.148 471 K HA 0.440 4.751 4.320 -0.016 0.000 0.239 471 K C 0.946 177.561 176.600 0.026 0.000 1.018 471 K CA -0.297 56.009 56.287 0.031 0.000 0.923 471 K CB 1.557 34.067 32.500 0.016 0.000 1.117 471 K HN 0.835 nan 8.250 nan 0.000 0.477 472 G N 0.948 109.751 108.800 0.005 0.000 2.698 472 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.233 472 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.233 472 G C -0.296 174.594 174.900 -0.017 0.000 1.352 472 G CA -0.234 44.863 45.100 -0.005 0.000 0.879 472 G HN 0.485 nan 8.290 nan 0.000 0.567 473 K N -0.644 119.739 120.400 -0.028 0.000 2.536 473 K HA 0.379 4.690 4.320 -0.016 0.000 0.203 473 K C 0.699 177.266 176.600 -0.056 0.000 1.063 473 K CA -0.148 56.113 56.287 -0.044 0.000 1.063 473 K CB 0.803 33.276 32.500 -0.044 0.000 0.843 473 K HN 0.524 nan 8.250 nan 0.000 0.521 474 V N 2.557 122.440 119.914 -0.051 0.000 2.694 474 V HA -0.030 4.081 4.120 -0.016 0.000 0.306 474 V C 1.016 177.052 176.094 -0.096 0.000 1.054 474 V CA 0.055 62.316 62.300 -0.064 0.000 1.161 474 V CB 0.202 31.993 31.823 -0.052 0.000 0.916 474 V HN 0.183 nan 8.190 nan 0.000 0.490 475 I N 6.214 126.718 120.570 -0.110 0.000 2.517 475 I HA 0.174 4.334 4.170 -0.016 0.000 0.285 475 I C 0.360 176.359 176.117 -0.197 0.000 1.106 475 I CA 0.712 61.920 61.300 -0.153 0.000 1.402 475 I CB 0.268 38.175 38.000 -0.155 0.000 1.399 475 I HN 0.526 nan 8.210 nan 0.000 0.535 476 M N 5.431 124.898 119.600 -0.222 0.000 2.528 476 M HA 0.393 4.863 4.480 -0.016 0.000 0.321 476 M C -0.249 175.859 176.300 -0.320 0.000 1.153 476 M CA -0.786 54.373 55.300 -0.235 0.000 0.951 476 M CB 1.578 34.044 32.600 -0.224 0.000 1.705 476 M HN 0.406 nan 8.290 nan 0.000 0.451 477 H N 1.781 120.652 119.070 -0.332 0.000 2.964 477 H HA 0.034 4.582 4.556 -0.014 0.000 0.328 477 H C -0.845 174.312 175.328 -0.285 0.000 1.030 477 H CA 0.973 56.752 56.048 -0.448 0.000 1.445 477 H CB 0.560 29.756 29.762 -0.944 0.000 1.449 477 H HN 0.466 nan 8.280 nan 0.000 0.581 478 D N 4.938 125.254 120.400 -0.140 0.000 2.621 478 D HA 0.156 4.787 4.640 -0.016 0.000 0.274 478 D C -2.699 173.565 176.300 -0.059 0.000 1.215 478 D CA -1.657 52.286 54.000 -0.095 0.000 0.810 478 D CB 0.962 41.712 40.800 -0.083 0.000 1.248 478 D HN 0.271 nan 8.370 nan 0.000 0.517 479 P HA 0.057 nan 4.420 nan 0.000 0.267 479 P C 0.224 177.671 177.300 0.245 0.000 1.209 479 P CA -0.087 63.057 63.100 0.073 0.000 0.763 479 P CB 0.140 31.868 31.700 0.046 0.000 0.816 480 F N 1.552 121.426 119.950 -0.126 0.000 3.006 480 F HA -0.291 4.226 4.527 -0.016 0.000 0.289 480 F C 1.406 177.275 175.800 0.114 0.000 0.772 480 F CA 1.117 59.101 58.000 -0.026 0.000 1.162 480 F CB -2.631 36.452 39.000 0.138 0.000 1.382 480 F HN 0.595 nan 8.300 nan 0.000 0.406 481 A N -1.532 121.396 122.820 0.181 0.000 2.826 481 A HA -0.282 4.029 4.320 -0.016 0.000 0.274 481 A C 1.299 179.041 177.584 0.264 0.000 1.443 481 A CA 1.619 53.792 52.037 0.227 0.000 0.833 481 A CB -1.428 17.735 19.000 0.271 0.000 1.023 481 A HN 0.425 nan 8.150 nan 0.000 0.600 482 M N -1.568 118.001 119.600 -0.051 0.000 2.347 482 M HA 0.164 4.634 4.480 -0.016 0.000 0.302 482 M C 1.565 177.286 176.300 -0.964 0.000 1.051 482 M CA 0.382 55.404 55.300 -0.462 0.000 0.988 482 M CB -0.316 31.739 32.600 -0.908 0.000 1.475 482 M HN 0.634 nan 8.290 nan 0.000 0.530 483 R N 1.807 121.989 120.500 -0.529 0.000 2.103 483 R HA -0.139 4.192 4.340 -0.016 0.000 0.242 483 R C -1.085 174.971 176.300 -0.407 0.000 1.142 483 R CA 1.732 57.624 56.100 -0.347 0.000 0.960 483 R CB -0.813 29.382 30.300 -0.175 0.000 0.858 483 R HN 0.173 nan 8.270 nan 0.000 0.439 484 P HA 0.026 nan 4.420 nan 0.000 0.249 484 P C -0.153 176.653 177.300 -0.823 0.000 1.229 484 P CA 0.839 63.442 63.100 -0.828 0.000 0.788 484 P CB 0.164 31.111 31.700 -1.254 0.000 1.072 485 F N -3.365 116.405 119.950 -0.301 0.000 2.798 485 F HA 0.314 4.831 4.527 -0.015 0.000 0.328 485 F C 0.549 176.191 175.800 -0.264 0.000 1.098 485 F CA -1.063 56.774 58.000 -0.272 0.000 1.172 485 F CB -0.638 38.195 39.000 -0.279 0.000 1.072 485 F HN -0.317 nan 8.300 nan 0.000 0.555 486 F N 1.110 121.029 119.950 -0.052 0.000 2.602 486 F HA 0.311 4.828 4.527 -0.017 0.000 0.385 486 F C 1.696 177.459 175.800 -0.063 0.000 1.063 486 F CA -0.085 57.823 58.000 -0.153 0.000 1.233 486 F CB 0.315 39.143 39.000 -0.286 0.000 1.067 486 F HN 0.109 nan 8.300 nan 0.000 0.564 487 G N 3.017 111.947 108.800 0.216 0.000 2.813 487 G HA2 0.089 4.039 3.960 -0.016 0.000 0.209 487 G HA3 0.089 4.039 3.960 -0.016 0.000 0.209 487 G C -0.383 174.713 174.900 0.327 0.000 1.150 487 G CA 0.608 45.850 45.100 0.236 0.000 0.785 487 G HN 0.683 nan 8.290 nan 0.000 0.535 488 Y N -2.846 117.535 120.300 0.135 0.000 2.871 488 Y HA 0.477 5.018 4.550 -0.015 0.000 0.331 488 Y C -0.638 175.294 175.900 0.055 0.000 1.378 488 Y CA -2.286 55.862 58.100 0.079 0.000 1.079 488 Y CB 0.133 38.620 38.460 0.044 0.000 1.441 488 Y HN -0.164 nan 8.280 nan 0.000 0.446 489 N N 1.691 120.442 118.700 0.085 0.000 2.374 489 N HA -0.128 4.602 4.740 -0.016 0.000 0.269 489 N C 0.528 175.897 175.510 -0.236 0.000 1.310 489 N CA 0.425 53.446 53.050 -0.047 0.000 0.877 489 N CB 0.115 38.627 38.487 0.041 0.000 1.096 489 N HN 0.791 nan 8.380 nan 0.000 0.484 490 F N 4.665 124.292 119.950 -0.538 0.000 2.171 490 F HA 0.018 4.536 4.527 -0.014 0.000 0.300 490 F C 1.985 177.574 175.800 -0.351 0.000 1.090 490 F CA 1.819 59.335 58.000 -0.807 0.000 1.293 490 F CB -0.609 37.791 39.000 -1.001 0.000 1.013 490 F HN 0.552 nan 8.300 nan 0.000 0.486 491 G N 0.798 109.346 108.800 -0.420 0.000 2.440 491 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.218 491 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.218 491 G C 1.781 176.570 174.900 -0.184 0.000 1.154 491 G CA 0.721 45.602 45.100 -0.366 0.000 0.767 491 G HN 0.220 nan 8.290 nan 0.000 0.552 492 K N -0.137 120.240 120.400 -0.040 0.000 2.148 492 K HA -0.073 4.237 4.320 -0.016 0.000 0.204 492 K C 2.044 178.810 176.600 0.276 0.000 1.050 492 K CA 0.840 57.209 56.287 0.137 0.000 0.942 492 K CB -0.645 32.007 32.500 0.253 0.000 0.724 492 K HN 0.520 nan 8.250 nan 0.000 0.446 493 Y N 1.994 122.302 120.300 0.014 0.000 2.128 493 Y HA -0.195 4.346 4.550 -0.015 0.000 0.284 493 Y C 2.049 177.998 175.900 0.081 0.000 1.154 493 Y CA 1.405 59.540 58.100 0.057 0.000 1.149 493 Y CB -0.364 37.919 38.460 -0.295 0.000 0.976 493 Y HN -0.103 nan 8.280 nan 0.000 0.505 494 L N -0.085 121.090 121.223 -0.079 0.000 2.012 494 L HA -0.272 4.059 4.340 -0.016 0.000 0.210 494 L C 2.849 179.754 176.870 0.059 0.000 1.073 494 L CA 1.284 56.051 54.840 -0.121 0.000 0.748 494 L CB -1.150 40.730 42.059 -0.298 0.000 0.891 494 L HN 0.375 nan 8.230 nan 0.000 0.431 495 A N -0.581 122.281 122.820 0.070 0.000 1.908 495 A HA -0.320 3.990 4.320 -0.016 0.000 0.218 495 A C 2.126 179.832 177.584 0.203 0.000 1.181 495 A CA 2.171 54.287 52.037 0.132 0.000 0.627 495 A CB -0.861 18.199 19.000 0.101 0.000 0.818 495 A HN 0.528 nan 8.150 nan 0.000 0.445 496 H N -2.151 116.984 119.070 0.109 0.000 2.321 496 H HA -0.181 4.365 4.556 -0.017 0.000 0.300 496 H C 1.772 177.168 175.328 0.113 0.000 1.087 496 H CA 2.081 58.179 56.048 0.084 0.000 1.319 496 H CB -0.441 29.364 29.762 0.073 0.000 1.379 496 H HN 0.619 nan 8.280 nan 0.000 0.501 497 W N 0.575 121.812 121.300 -0.104 0.000 2.338 497 W HA -0.143 4.509 4.660 -0.014 0.000 0.304 497 W C 2.513 179.216 176.519 0.307 0.000 1.212 497 W CA 1.484 58.837 57.345 0.014 0.000 1.264 497 W CB -0.559 28.830 29.460 -0.118 0.000 1.142 497 W HN 0.202 nan 8.180 nan 0.000 0.512 498 L N 0.129 121.626 121.223 0.457 0.000 2.131 498 L HA -0.228 4.102 4.340 -0.016 0.000 0.210 498 L C 2.663 179.779 176.870 0.410 0.000 1.092 498 L CA 1.611 56.736 54.840 0.476 0.000 0.759 498 L CB -1.150 41.106 42.059 0.329 0.000 0.903 498 L HN 0.020 nan 8.230 nan 0.000 0.435 499 S N -0.581 115.276 115.700 0.263 0.000 2.442 499 S HA -0.199 4.262 4.470 -0.016 0.000 0.236 499 S C 1.938 176.582 174.600 0.073 0.000 1.007 499 S CA 0.875 59.189 58.200 0.190 0.000 0.965 499 S CB -0.373 62.892 63.200 0.109 0.000 0.773 499 S HN 0.369 nan 8.310 nan 0.000 0.504 500 M N 1.229 120.837 119.600 0.013 0.000 2.279 500 M HA -0.009 4.461 4.480 -0.016 0.000 0.264 500 M C 2.528 178.544 176.300 -0.473 0.000 1.062 500 M CA 1.382 56.540 55.300 -0.237 0.000 1.099 500 M CB -0.581 31.922 32.600 -0.161 0.000 1.394 500 M HN 0.588 nan 8.290 nan 0.000 0.426 501 A N -1.011 121.571 122.820 -0.396 0.000 2.121 501 A HA -0.126 4.184 4.320 -0.016 0.000 0.218 501 A C 1.455 178.720 177.584 -0.532 0.000 1.154 501 A CA 1.090 52.804 52.037 -0.538 0.000 0.679 501 A CB -0.713 18.055 19.000 -0.388 0.000 0.795 501 A HN 0.527 nan 8.150 nan 0.000 0.458 502 H N -1.527 117.450 119.070 -0.156 0.000 2.652 502 H HA 0.171 4.717 4.556 -0.016 0.000 0.274 502 H C 0.437 175.679 175.328 -0.144 0.000 1.021 502 H CA -0.227 55.752 56.048 -0.114 0.000 1.187 502 H CB 0.155 29.884 29.762 -0.056 0.000 1.505 502 H HN 0.357 nan 8.280 nan 0.000 0.530 503 R N 2.772 123.181 120.500 -0.152 0.000 2.347 503 R HA 0.146 4.476 4.340 -0.016 0.000 0.304 503 R C -2.560 173.611 176.300 -0.214 0.000 1.072 503 R CA -1.516 54.467 56.100 -0.194 0.000 0.980 503 R CB 0.417 30.524 30.300 -0.323 0.000 0.986 503 R HN -0.046 nan 8.270 nan 0.000 0.448 504 P HA 0.041 nan 4.420 nan 0.000 0.267 504 P C -0.369 176.845 177.300 -0.144 0.000 1.209 504 P CA 0.620 63.649 63.100 -0.118 0.000 0.763 504 P CB 1.196 32.853 31.700 -0.072 0.000 0.816 505 A N 2.683 125.417 122.820 -0.143 0.000 3.553 505 A HA -0.109 4.201 4.320 -0.016 0.000 0.261 505 A C 0.953 178.428 177.584 -0.181 0.000 1.096 505 A CA 0.540 52.500 52.037 -0.127 0.000 1.308 505 A CB -2.485 16.468 19.000 -0.079 0.000 1.084 505 A HN 0.797 nan 8.150 nan 0.000 0.914 506 A N 0.361 122.981 122.820 -0.333 0.000 2.566 506 A HA 0.413 4.723 4.320 -0.016 0.000 0.245 506 A C 0.448 177.836 177.584 -0.325 0.000 1.056 506 A CA 1.146 52.847 52.037 -0.560 0.000 0.757 506 A CB -0.161 18.210 19.000 -1.049 0.000 0.979 506 A HN 0.514 nan 8.150 nan 0.000 0.508 507 K N 3.363 123.702 120.400 -0.102 0.000 2.296 507 K HA 0.348 4.658 4.320 -0.016 0.000 0.257 507 K C -0.972 175.669 176.600 0.068 0.000 1.088 507 K CA 0.039 56.324 56.287 -0.003 0.000 0.980 507 K CB 0.655 33.190 32.500 0.058 0.000 1.430 507 K HN 0.646 nan 8.250 nan 0.000 0.441 508 L N 5.032 126.198 121.223 -0.095 0.000 2.361 508 L HA 0.213 4.543 4.340 -0.016 0.000 0.278 508 L C -1.908 175.024 176.870 0.103 0.000 1.113 508 L CA -2.046 52.706 54.840 -0.146 0.000 0.849 508 L CB -0.107 41.673 42.059 -0.466 0.000 1.155 508 L HN 0.272 nan 8.230 nan 0.000 0.452 509 P HA 0.062 nan 4.420 nan 0.000 0.269 509 P C -0.559 176.905 177.300 0.274 0.000 1.209 509 P CA -0.480 62.772 63.100 0.253 0.000 0.776 509 P CB 0.554 32.427 31.700 0.289 0.000 0.876 510 K N 2.116 122.584 120.400 0.114 0.000 2.382 510 K HA 0.227 4.537 4.320 -0.016 0.000 0.275 510 K C -0.464 176.021 176.600 -0.192 0.000 1.009 510 K CA -0.012 56.230 56.287 -0.074 0.000 0.970 510 K CB 0.001 32.377 32.500 -0.206 0.000 0.934 510 K HN 0.377 nan 8.250 nan 0.000 0.479 511 I N 4.893 125.280 120.570 -0.304 0.000 2.433 511 I HA 0.321 4.481 4.170 -0.016 0.000 0.292 511 I C -0.836 174.999 176.117 -0.469 0.000 1.001 511 I CA -0.758 60.387 61.300 -0.258 0.000 1.119 511 I CB 0.987 38.956 38.000 -0.052 0.000 1.289 511 I HN 0.486 nan 8.210 nan 0.000 0.438 512 F N 3.754 123.701 119.950 -0.005 0.000 2.598 512 F HA 0.512 5.029 4.527 -0.017 0.000 0.327 512 F C 0.077 175.819 175.800 -0.098 0.000 1.057 512 F CA -0.729 57.267 58.000 -0.006 0.000 0.957 512 F CB 1.443 40.471 39.000 0.048 0.000 1.278 512 F HN 0.366 nan 8.300 nan 0.000 0.484 513 H N 1.354 120.299 119.070 -0.209 0.000 2.589 513 H HA 0.661 5.206 4.556 -0.018 0.000 0.351 513 H C -1.527 173.581 175.328 -0.367 0.000 1.074 513 H CA -0.618 55.205 56.048 -0.376 0.000 1.203 513 H CB 1.896 31.180 29.762 -0.796 0.000 1.558 513 H HN 0.583 nan 8.280 nan 0.000 0.522 514 V N 2.543 122.083 119.914 -0.624 0.000 3.019 514 V HA 0.539 4.650 4.120 -0.016 0.000 0.317 514 V C -0.450 175.188 176.094 -0.759 0.000 1.094 514 V CA -1.063 60.819 62.300 -0.698 0.000 1.000 514 V CB 2.071 33.209 31.823 -1.142 0.000 1.060 514 V HN 0.885 nan 8.190 nan 0.000 0.443 515 N N 1.259 119.580 118.700 -0.631 0.000 2.558 515 N HA 0.346 5.077 4.740 -0.016 0.000 0.285 515 N C -0.466 174.834 175.510 -0.350 0.000 1.112 515 N CA -0.564 52.232 53.050 -0.423 0.000 0.857 515 N CB 1.362 39.777 38.487 -0.121 0.000 1.376 515 N HN 0.930 nan 8.380 nan 0.000 0.526 516 W N 2.257 123.212 121.300 -0.576 0.000 2.905 516 W HA 0.170 4.818 4.660 -0.020 0.000 0.251 516 W C 0.168 176.202 176.519 -0.808 0.000 1.305 516 W CA -0.398 56.431 57.345 -0.861 0.000 1.465 516 W CB 0.287 28.862 29.460 -1.475 0.000 1.122 516 W HN 0.488 nan 8.180 nan 0.000 0.659 517 F N 0.081 120.069 119.950 0.065 0.000 2.698 517 F HA 0.291 4.811 4.527 -0.012 0.000 0.304 517 F C 1.090 177.059 175.800 0.282 0.000 1.108 517 F CA -0.753 57.357 58.000 0.182 0.000 1.263 517 F CB -0.348 38.724 39.000 0.120 0.000 1.013 517 F HN -0.386 nan 8.300 nan 0.000 0.532 518 R N 2.265 122.922 120.500 0.263 0.000 2.449 518 R HA 0.220 4.550 4.340 -0.016 0.000 0.296 518 R C -0.377 176.039 176.300 0.195 0.000 1.047 518 R CA 0.200 56.393 56.100 0.155 0.000 1.018 518 R CB 0.469 30.785 30.300 0.025 0.000 0.962 518 R HN 0.139 nan 8.270 nan 0.000 0.428 519 K N 2.844 123.298 120.400 0.089 0.000 2.203 519 K HA 0.153 4.463 4.320 -0.016 0.000 0.251 519 K C -0.487 176.107 176.600 -0.009 0.000 0.944 519 K CA -1.024 55.270 56.287 0.011 0.000 0.829 519 K CB 1.368 33.807 32.500 -0.101 0.000 1.125 519 K HN 0.657 nan 8.250 nan 0.000 0.430 520 D N 1.056 121.449 120.400 -0.011 0.000 2.356 520 D HA -0.011 4.619 4.640 -0.016 0.000 0.258 520 D C 0.289 176.574 176.300 -0.025 0.000 1.279 520 D CA -0.111 53.883 54.000 -0.011 0.000 1.016 520 D CB 0.466 41.267 40.800 0.003 0.000 1.107 520 D HN 0.338 nan 8.370 nan 0.000 0.544 521 K N -0.992 119.397 120.400 -0.018 0.000 2.555 521 K HA -0.023 4.287 4.320 -0.016 0.000 0.193 521 K C 0.569 177.155 176.600 -0.023 0.000 1.032 521 K CA 0.621 56.897 56.287 -0.018 0.000 1.004 521 K CB -0.458 32.036 32.500 -0.010 0.000 0.804 521 K HN 0.421 nan 8.250 nan 0.000 0.496 522 N N -0.966 117.717 118.700 -0.029 0.000 2.194 522 N HA 0.083 4.813 4.740 -0.016 0.000 0.231 522 N C 0.675 176.152 175.510 -0.055 0.000 1.247 522 N CA 0.401 53.431 53.050 -0.034 0.000 0.884 522 N CB 1.100 39.573 38.487 -0.024 0.000 1.146 522 N HN 0.142 nan 8.380 nan 0.000 0.516 523 G N 1.075 109.830 108.800 -0.076 0.000 2.163 523 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.213 523 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.213 523 G C -0.278 174.498 174.900 -0.207 0.000 0.991 523 G CA 0.206 45.229 45.100 -0.127 0.000 0.653 523 G HN 0.758 nan 8.290 nan 0.000 0.518 524 K N 0.035 120.345 120.400 -0.150 0.000 2.110 524 K HA 0.732 5.043 4.320 -0.016 0.000 0.263 524 K C -0.003 176.526 176.600 -0.117 0.000 0.975 524 K CA -1.075 55.114 56.287 -0.163 0.000 0.895 524 K CB 1.042 33.513 32.500 -0.048 0.000 1.060 524 K HN -0.035 nan 8.250 nan 0.000 0.448 525 F N 2.686 122.665 119.950 0.047 0.000 2.578 525 F HA 0.004 4.528 4.527 -0.006 0.000 0.376 525 F C 1.242 177.072 175.800 0.050 0.000 1.085 525 F CA -0.352 57.682 58.000 0.057 0.000 1.260 525 F CB 0.427 39.460 39.000 0.056 0.000 1.095 525 F HN 0.446 nan 8.300 nan 0.000 0.573 526 L N 3.471 124.859 121.223 0.274 0.000 2.418 526 L HA -0.039 4.291 4.340 -0.016 0.000 0.218 526 L C 0.234 177.263 176.870 0.265 0.000 1.125 526 L CA 0.500 55.459 54.840 0.198 0.000 0.835 526 L CB 0.069 42.214 42.059 0.142 0.000 0.953 526 L HN 0.584 nan 8.230 nan 0.000 0.454 527 W N 1.469 122.782 121.300 0.021 0.000 2.683 527 W HA 0.260 4.908 4.660 -0.020 0.000 0.329 527 W C -1.963 174.481 176.519 -0.124 0.000 1.037 527 W CA -1.776 55.526 57.345 -0.072 0.000 1.232 527 W CB 1.959 31.346 29.460 -0.123 0.000 1.390 527 W HN -0.168 nan 8.180 nan 0.000 0.465 528 P HA -0.056 nan 4.420 nan 0.000 0.218 528 P C 1.007 177.968 177.300 -0.564 0.000 1.148 528 P CA 2.165 64.960 63.100 -0.509 0.000 0.822 528 P CB 0.497 31.871 31.700 -0.542 0.000 0.784 529 G N -0.766 107.453 108.800 -0.969 0.000 2.569 529 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.259 529 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.259 529 G C 0.155 174.721 174.900 -0.556 0.000 1.263 529 G CA -0.090 44.535 45.100 -0.792 0.000 0.928 529 G HN 0.167 nan 8.290 nan 0.000 0.572 530 F N -1.688 117.945 119.950 -0.529 0.000 2.797 530 F HA -0.313 4.203 4.527 -0.018 0.000 0.230 530 F C 2.778 178.377 175.800 -0.334 0.000 1.480 530 F CA 3.047 60.825 58.000 -0.370 0.000 1.923 530 F CB -1.725 37.121 39.000 -0.258 0.000 0.481 530 F HN 1.627 nan 8.300 nan 0.000 0.259 531 G N -0.386 108.407 108.800 -0.012 0.000 2.462 531 G HA2 -0.168 3.782 3.960 -0.016 0.000 0.220 531 G HA3 -0.168 3.782 3.960 -0.016 0.000 0.220 531 G C 1.179 175.986 174.900 -0.156 0.000 1.121 531 G CA 1.187 46.234 45.100 -0.088 0.000 0.758 531 G HN 0.568 nan 8.290 nan 0.000 0.559 532 E N 1.257 121.319 120.200 -0.229 0.000 2.338 532 E HA -0.071 4.270 4.350 -0.016 0.000 0.197 532 E C 1.943 178.464 176.600 -0.132 0.000 1.007 532 E CA 0.277 56.511 56.400 -0.277 0.000 0.849 532 E CB -0.272 29.090 29.700 -0.564 0.000 0.774 532 E HN 0.332 nan 8.360 nan 0.000 0.506 533 N N 1.192 119.753 118.700 -0.232 0.000 2.430 533 N HA -0.122 4.609 4.740 -0.016 0.000 0.186 533 N C 1.738 177.155 175.510 -0.154 0.000 1.032 533 N CA 1.121 53.996 53.050 -0.293 0.000 0.893 533 N CB -0.320 37.666 38.487 -0.834 0.000 0.957 533 N HN 0.205 nan 8.380 nan 0.000 0.442 534 S N 0.631 116.235 115.700 -0.161 0.000 2.419 534 S HA -0.085 4.375 4.470 -0.016 0.000 0.233 534 S C 1.812 176.233 174.600 -0.298 0.000 1.016 534 S CA 0.573 58.635 58.200 -0.230 0.000 0.974 534 S CB -0.164 62.890 63.200 -0.243 0.000 0.786 534 S HN 0.294 nan 8.310 nan 0.000 0.492 535 R N 0.532 120.955 120.500 -0.128 0.000 2.115 535 R HA 0.086 4.416 4.340 -0.016 0.000 0.230 535 R C 2.210 178.501 176.300 -0.014 0.000 1.111 535 R CA 1.234 57.298 56.100 -0.060 0.000 0.976 535 R CB -0.604 29.781 30.300 0.141 0.000 0.870 535 R HN 0.350 nan 8.270 nan 0.000 0.445 536 V N 1.341 121.269 119.914 0.022 0.000 2.379 536 V HA -0.165 3.945 4.120 -0.016 0.000 0.245 536 V C 2.217 178.340 176.094 0.047 0.000 1.044 536 V CA 1.467 63.800 62.300 0.055 0.000 1.036 536 V CB -0.362 31.521 31.823 0.099 0.000 0.664 536 V HN 0.266 nan 8.190 nan 0.000 0.453 537 L N 0.101 121.302 121.223 -0.037 0.000 2.083 537 L HA -0.220 4.110 4.340 -0.016 0.000 0.209 537 L C 2.571 179.366 176.870 -0.124 0.000 1.083 537 L CA 2.040 56.840 54.840 -0.068 0.000 0.752 537 L CB -0.658 41.363 42.059 -0.065 0.000 0.899 537 L HN 0.475 nan 8.230 nan 0.000 0.433 538 E N -0.004 119.975 120.200 -0.368 0.000 2.058 538 E HA -0.305 4.036 4.350 -0.016 0.000 0.194 538 E C 2.126 178.762 176.600 0.059 0.000 0.997 538 E CA 1.808 57.950 56.400 -0.429 0.000 0.801 538 E CB -0.286 29.070 29.700 -0.574 0.000 0.746 538 E HN 0.469 nan 8.360 nan 0.000 0.450 539 W N 0.866 122.118 121.300 -0.079 0.000 2.358 539 W HA -0.142 4.509 4.660 -0.015 0.000 0.303 539 W C 2.101 178.624 176.519 0.007 0.000 1.208 539 W CA 1.883 59.224 57.345 -0.007 0.000 1.274 539 W CB -0.176 29.270 29.460 -0.024 0.000 1.138 539 W HN 0.091 nan 8.180 nan 0.000 0.515 540 M N -1.093 118.445 119.600 -0.103 0.000 2.117 540 M HA -0.174 4.296 4.480 -0.016 0.000 0.262 540 M C 2.141 178.392 176.300 -0.082 0.000 1.065 540 M CA 1.729 56.765 55.300 -0.440 0.000 1.114 540 M CB -1.039 31.121 32.600 -0.733 0.000 1.361 540 M HN 0.008 nan 8.290 nan 0.000 0.408 541 F N 1.063 120.976 119.950 -0.062 0.000 2.095 541 F HA -0.122 4.395 4.527 -0.017 0.000 0.298 541 F C 2.283 178.104 175.800 0.035 0.000 1.104 541 F CA 1.895 59.940 58.000 0.075 0.000 1.232 541 F CB -0.888 38.269 39.000 0.262 0.000 0.987 541 F HN 0.089 nan 8.300 nan 0.000 0.475 542 G N 0.076 109.050 108.800 0.290 0.000 2.418 542 G HA2 -0.223 3.727 3.960 -0.016 0.000 0.217 542 G HA3 -0.223 3.727 3.960 -0.016 0.000 0.217 542 G C 1.857 176.726 174.900 -0.052 0.000 1.158 542 G CA 0.455 45.631 45.100 0.127 0.000 0.771 542 G HN 0.149 nan 8.290 nan 0.000 0.545 543 R N 0.282 120.646 120.500 -0.227 0.000 2.081 543 R HA 0.032 4.362 4.340 -0.016 0.000 0.235 543 R C 2.593 178.847 176.300 -0.076 0.000 1.131 543 R CA 0.765 56.718 56.100 -0.244 0.000 0.960 543 R CB -0.844 29.218 30.300 -0.397 0.000 0.856 543 R HN 0.470 nan 8.270 nan 0.000 0.436 544 I N 0.923 121.490 120.570 -0.005 0.000 2.286 544 I HA -0.231 3.930 4.170 -0.016 0.000 0.248 544 I C 1.930 178.023 176.117 -0.040 0.000 1.115 544 I CA 1.313 62.605 61.300 -0.013 0.000 1.392 544 I CB -0.282 37.690 38.000 -0.047 0.000 1.065 544 I HN 0.187 nan 8.210 nan 0.000 0.418 545 E N 0.477 120.661 120.200 -0.027 0.000 2.418 545 E HA -0.059 4.281 4.350 -0.016 0.000 0.197 545 E C 1.436 178.035 176.600 -0.002 0.000 1.026 545 E CA 0.671 57.074 56.400 0.004 0.000 0.862 545 E CB 0.049 29.798 29.700 0.082 0.000 0.799 545 E HN 0.655 nan 8.360 nan 0.000 0.518 546 G N 2.292 111.077 108.800 -0.026 0.000 2.144 546 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.218 546 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.218 546 G C -0.028 174.848 174.900 -0.041 0.000 0.988 546 G CA 0.114 45.192 45.100 -0.037 0.000 0.659 546 G HN 0.312 nan 8.290 nan 0.000 0.522 547 E N 0.513 120.687 120.200 -0.043 0.000 2.414 547 E HA 0.243 4.583 4.350 -0.016 0.000 0.263 547 E C -0.000 176.569 176.600 -0.050 0.000 1.000 547 E CA -0.136 56.246 56.400 -0.031 0.000 0.914 547 E CB 0.299 29.988 29.700 -0.018 0.000 0.948 547 E HN 0.133 nan 8.360 nan 0.000 0.444 548 D N 2.583 122.975 120.400 -0.014 0.000 2.801 548 D HA 0.011 4.641 4.640 -0.016 0.000 0.232 548 D C 0.042 176.367 176.300 0.042 0.000 1.128 548 D CA 0.082 54.081 54.000 -0.003 0.000 1.003 548 D CB -0.304 40.503 40.800 0.011 0.000 1.110 548 D HN 0.293 nan 8.370 nan 0.000 0.477 549 S N -0.543 115.191 115.700 0.056 0.000 2.593 549 S HA 0.540 5.001 4.470 -0.016 0.000 0.236 549 S C 0.533 175.367 174.600 0.390 0.000 0.991 549 S CA -0.593 57.728 58.200 0.201 0.000 0.963 549 S CB 0.653 63.977 63.200 0.207 0.000 0.865 549 S HN 0.278 nan 8.310 nan 0.000 0.488 550 A N 1.449 124.422 122.820 0.255 0.000 2.374 550 A HA 0.781 5.091 4.320 -0.016 0.000 0.317 550 A C -0.525 177.225 177.584 0.277 0.000 1.094 550 A CA -0.826 51.435 52.037 0.372 0.000 0.765 550 A CB 1.509 20.665 19.000 0.259 0.000 1.268 550 A HN 0.356 nan 8.150 nan 0.000 0.438 551 K N 2.252 122.845 120.400 0.321 0.000 2.259 551 K HA 0.561 4.872 4.320 -0.016 0.000 0.252 551 K C -1.301 175.492 176.600 0.321 0.000 0.936 551 K CA -0.605 55.834 56.287 0.254 0.000 0.810 551 K CB 1.303 33.870 32.500 0.112 0.000 1.143 551 K HN 0.708 nan 8.250 nan 0.000 0.427 552 L N 4.274 125.634 121.223 0.229 0.000 2.367 552 L HA 0.236 4.567 4.340 -0.016 0.000 0.275 552 L C 0.003 176.841 176.870 -0.053 0.000 1.129 552 L CA 0.310 55.151 54.840 0.002 0.000 0.839 552 L CB 1.102 43.139 42.059 -0.037 0.000 1.133 552 L HN 0.971 nan 8.230 nan 0.000 0.453 553 T N 0.743 115.219 114.554 -0.129 0.000 2.887 553 T HA 0.467 4.808 4.350 -0.016 0.000 0.292 553 T C -2.199 172.367 174.700 -0.224 0.000 1.087 553 T CA -1.552 60.459 62.100 -0.148 0.000 1.009 553 T CB 1.790 70.574 68.868 -0.141 0.000 1.203 553 T HN 0.281 nan 8.240 nan 0.000 0.518 554 P HA 0.072 nan 4.420 nan 0.000 0.223 554 P C 1.317 178.400 177.300 -0.361 0.000 1.144 554 P CA 0.725 63.662 63.100 -0.271 0.000 0.783 554 P CB -0.273 31.281 31.700 -0.243 0.000 0.771 555 I N -6.492 113.792 120.570 -0.477 0.000 3.968 555 I HA 0.486 4.647 4.170 -0.016 0.000 0.328 555 I C 0.850 176.802 176.117 -0.274 0.000 1.290 555 I CA 0.023 60.969 61.300 -0.589 0.000 1.163 555 I CB 0.206 37.471 38.000 -1.224 0.000 1.024 555 I HN -0.072 nan 8.210 nan 0.000 0.413 556 G N 0.429 109.120 108.800 -0.182 0.000 2.325 556 G HA2 0.043 3.994 3.960 -0.016 0.000 0.285 556 G HA3 0.043 3.994 3.960 -0.016 0.000 0.285 556 G C -1.577 173.319 174.900 -0.006 0.000 1.303 556 G CA -0.960 44.157 45.100 0.028 0.000 0.970 556 G HN 0.127 nan 8.290 nan 0.000 0.490 557 Y N 0.068 120.542 120.300 0.290 0.000 2.319 557 Y HA 0.471 5.012 4.550 -0.016 0.000 0.328 557 Y C 1.252 177.390 175.900 0.397 0.000 1.133 557 Y CA 0.247 58.535 58.100 0.314 0.000 1.265 557 Y CB 1.525 40.203 38.460 0.364 0.000 1.218 557 Y HN 0.684 nan 8.280 nan 0.000 0.508 558 V N 0.956 121.115 119.914 0.409 0.000 3.046 558 V HA 0.695 4.806 4.120 -0.016 0.000 0.316 558 V C -2.950 173.089 176.094 -0.091 0.000 1.104 558 V CA -3.561 58.810 62.300 0.119 0.000 1.006 558 V CB 1.873 33.728 31.823 0.054 0.000 1.058 558 V HN 0.440 nan 8.190 nan 0.000 0.440 559 P HA 0.196 nan 4.420 nan 0.000 0.265 559 P C -0.470 176.647 177.300 -0.305 0.000 1.193 559 P CA 0.062 62.760 63.100 -0.669 0.000 0.765 559 P CB 0.231 31.220 31.700 -1.185 0.000 0.823 560 K N 1.716 122.096 120.400 -0.033 0.000 2.397 560 K HA -0.039 4.272 4.320 -0.016 0.000 0.265 560 K C 0.598 177.129 176.600 -0.115 0.000 0.982 560 K CA -0.028 56.240 56.287 -0.031 0.000 0.931 560 K CB 0.183 32.718 32.500 0.059 0.000 0.943 560 K HN 0.500 nan 8.250 nan 0.000 0.501 561 E N 1.686 121.834 120.200 -0.087 0.000 2.652 561 E HA -0.229 4.112 4.350 -0.016 0.000 0.255 561 E C -0.647 175.926 176.600 -0.045 0.000 0.952 561 E CA 0.335 56.689 56.400 -0.077 0.000 0.947 561 E CB 0.099 29.776 29.700 -0.039 0.000 0.912 561 E HN 0.503 nan 8.360 nan 0.000 0.489 562 D N 1.663 122.032 120.400 -0.051 0.000 2.978 562 D HA -0.290 4.340 4.640 -0.016 0.000 0.205 562 D C 0.735 177.040 176.300 0.009 0.000 1.093 562 D CA 1.208 55.201 54.000 -0.013 0.000 1.006 562 D CB -1.422 39.383 40.800 0.007 0.000 1.116 562 D HN 0.510 nan 8.370 nan 0.000 0.419 563 A N -0.511 122.307 122.820 -0.002 0.000 1.968 563 A HA 0.090 4.400 4.320 -0.016 0.000 0.217 563 A C 1.105 178.742 177.584 0.089 0.000 1.169 563 A CA 0.524 52.609 52.037 0.080 0.000 0.638 563 A CB 0.104 19.195 19.000 0.151 0.000 0.812 563 A HN 0.208 nan 8.150 nan 0.000 0.446 564 L N 0.933 122.143 121.223 -0.021 0.000 2.331 564 L HA 0.242 4.572 4.340 -0.016 0.000 0.278 564 L C 0.119 177.020 176.870 0.053 0.000 1.106 564 L CA -0.351 54.490 54.840 0.001 0.000 0.824 564 L CB 0.550 42.563 42.059 -0.076 0.000 1.142 564 L HN 0.280 nan 8.230 nan 0.000 0.443 565 N N 4.745 123.490 118.700 0.074 0.000 2.399 565 N HA 0.093 4.823 4.740 -0.016 0.000 0.259 565 N C 0.042 175.600 175.510 0.081 0.000 1.160 565 N CA 0.269 53.360 53.050 0.067 0.000 0.946 565 N CB 0.372 38.892 38.487 0.054 0.000 1.156 565 N HN 0.634 nan 8.380 nan 0.000 0.489 566 L N 1.925 123.193 121.223 0.074 0.000 2.808 566 L HA 0.268 4.598 4.340 -0.016 0.000 0.246 566 L C 0.327 177.218 176.870 0.036 0.000 1.153 566 L CA -0.318 54.570 54.840 0.080 0.000 0.956 566 L CB 0.013 42.132 42.059 0.100 0.000 1.270 566 L HN 0.183 nan 8.230 nan 0.000 0.528 567 K N 1.141 121.558 120.400 0.028 0.000 2.472 567 K HA 0.291 4.602 4.320 -0.016 0.000 0.280 567 K C 1.165 177.762 176.600 -0.005 0.000 1.028 567 K CA 1.057 57.352 56.287 0.014 0.000 1.045 567 K CB 0.231 32.742 32.500 0.020 0.000 0.902 567 K HN 0.248 nan 8.250 nan 0.000 0.478 568 G N 2.137 110.930 108.800 -0.012 0.000 2.157 568 G HA2 -0.240 3.711 3.960 -0.016 0.000 0.248 568 G HA3 -0.240 3.711 3.960 -0.016 0.000 0.248 568 G C 0.215 175.086 174.900 -0.049 0.000 0.979 568 G CA -0.010 45.073 45.100 -0.028 0.000 0.650 568 G HN 0.479 nan 8.290 nan 0.000 0.529 569 L N 0.768 121.964 121.223 -0.046 0.000 2.728 569 L HA 0.579 4.910 4.340 -0.016 0.000 0.238 569 L C 1.776 178.618 176.870 -0.047 0.000 1.143 569 L CA 1.557 56.352 54.840 -0.076 0.000 0.937 569 L CB -0.080 41.922 42.059 -0.095 0.000 1.225 569 L HN 1.476 nan 8.230 nan 0.000 0.507 570 G N -0.002 108.783 108.800 -0.024 0.000 2.569 570 G HA2 -0.338 3.612 3.960 -0.016 0.000 0.259 570 G HA3 -0.338 3.612 3.960 -0.016 0.000 0.259 570 G C -0.121 174.783 174.900 0.007 0.000 1.263 570 G CA 0.058 45.152 45.100 -0.011 0.000 0.928 570 G HN 0.204 nan 8.290 nan 0.000 0.572 571 D N 0.692 121.099 120.400 0.012 0.000 2.522 571 D HA 0.437 5.067 4.640 -0.016 0.000 0.218 571 D C 0.803 177.126 176.300 0.038 0.000 1.149 571 D CA -0.147 53.868 54.000 0.026 0.000 0.981 571 D CB 0.214 41.027 40.800 0.022 0.000 1.041 571 D HN 0.414 nan 8.370 nan 0.000 0.518 572 V N 3.612 123.560 119.914 0.056 0.000 2.585 572 V HA -0.041 4.069 4.120 -0.016 0.000 0.296 572 V C 1.125 177.280 176.094 0.103 0.000 1.035 572 V CA -0.434 61.921 62.300 0.092 0.000 1.084 572 V CB 0.808 32.724 31.823 0.156 0.000 0.953 572 V HN 0.426 nan 8.190 nan 0.000 0.483 573 N N 4.500 123.259 118.700 0.098 0.000 2.498 573 N HA 0.005 4.736 4.740 -0.016 0.000 0.277 573 N C 0.933 176.510 175.510 0.112 0.000 1.208 573 N CA 0.142 53.244 53.050 0.087 0.000 1.029 573 N CB 0.931 39.458 38.487 0.067 0.000 1.403 573 N HN 0.579 nan 8.380 nan 0.000 0.500 574 V N 1.915 121.900 119.914 0.118 0.000 2.223 574 V HA -0.140 3.970 4.120 -0.016 0.000 0.244 574 V C 1.661 177.859 176.094 0.174 0.000 1.045 574 V CA 1.477 63.873 62.300 0.161 0.000 1.000 574 V CB -0.830 31.062 31.823 0.115 0.000 0.635 574 V HN 0.541 nan 8.190 nan 0.000 0.445 575 E N -0.197 120.072 120.200 0.114 0.000 2.502 575 E HA -0.101 4.239 4.350 -0.016 0.000 0.194 575 E C 2.079 178.728 176.600 0.082 0.000 1.062 575 E CA 0.477 56.943 56.400 0.109 0.000 0.867 575 E CB 0.086 29.827 29.700 0.069 0.000 0.888 575 E HN 0.825 nan 8.360 nan 0.000 0.510 576 E N 0.151 120.392 120.200 0.067 0.000 2.076 576 E HA -0.099 4.241 4.350 -0.016 0.000 0.190 576 E C 1.969 178.579 176.600 0.016 0.000 0.979 576 E CA 0.337 56.759 56.400 0.037 0.000 0.807 576 E CB 0.128 29.848 29.700 0.033 0.000 0.761 576 E HN 0.274 nan 8.360 nan 0.000 0.454 577 L N -0.298 120.943 121.223 0.029 0.000 2.156 577 L HA -0.048 4.283 4.340 -0.016 0.000 0.208 577 L C 1.103 177.840 176.870 -0.222 0.000 1.095 577 L CA 0.961 55.757 54.840 -0.074 0.000 0.770 577 L CB 0.077 42.116 42.059 -0.033 0.000 0.914 577 L HN 0.223 nan 8.230 nan 0.000 0.439 578 F N -0.519 119.411 119.950 -0.033 0.000 2.653 578 F HA 0.273 4.793 4.527 -0.012 0.000 0.304 578 F C 1.459 177.242 175.800 -0.028 0.000 1.092 578 F CA -0.393 57.578 58.000 -0.047 0.000 1.279 578 F CB 0.098 39.054 39.000 -0.074 0.000 1.044 578 F HN -0.088 nan 8.300 nan 0.000 0.564 579 G N 1.499 110.363 108.800 0.106 0.000 2.340 579 G HA2 0.347 4.297 3.960 -0.016 0.000 0.245 579 G HA3 0.347 4.297 3.960 -0.016 0.000 0.245 579 G C -0.379 174.566 174.900 0.075 0.000 1.294 579 G CA -0.136 45.009 45.100 0.075 0.000 0.896 579 G HN 0.209 nan 8.290 nan 0.000 0.522 580 I N 1.938 122.555 120.570 0.079 0.000 2.420 580 I HA 0.185 4.345 4.170 -0.016 0.000 0.282 580 I C 0.361 176.571 176.117 0.154 0.000 1.019 580 I CA -0.421 60.943 61.300 0.107 0.000 1.130 580 I CB 1.775 39.738 38.000 -0.062 0.000 1.262 580 I HN 0.453 nan 8.210 nan 0.000 0.454 581 S N 5.601 121.470 115.700 0.283 0.000 2.475 581 S HA 0.213 4.673 4.470 -0.016 0.000 0.281 581 S C 1.128 175.930 174.600 0.337 0.000 1.198 581 S CA -0.528 57.822 58.200 0.249 0.000 1.063 581 S CB 1.199 64.523 63.200 0.207 0.000 0.972 581 S HN 0.742 nan 8.310 nan 0.000 0.486 582 K N 3.014 123.535 120.400 0.202 0.000 2.063 582 K HA -0.170 4.140 4.320 -0.016 0.000 0.208 582 K C 1.716 178.426 176.600 0.184 0.000 1.048 582 K CA 1.919 58.313 56.287 0.178 0.000 0.928 582 K CB -0.224 32.333 32.500 0.096 0.000 0.713 582 K HN 0.714 nan 8.250 nan 0.000 0.442 583 E N 0.094 120.384 120.200 0.151 0.000 2.110 583 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 583 E C 1.670 178.329 176.600 0.097 0.000 0.988 583 E CA 1.275 57.738 56.400 0.104 0.000 0.804 583 E CB -0.344 29.405 29.700 0.082 0.000 0.745 583 E HN 0.397 nan 8.360 nan 0.000 0.458 584 F N -1.128 118.829 119.950 0.011 0.000 2.113 584 F HA -0.096 4.418 4.527 -0.023 0.000 0.297 584 F C 1.498 177.172 175.800 -0.211 0.000 1.103 584 F CA 1.593 59.520 58.000 -0.122 0.000 1.248 584 F CB -0.319 38.575 39.000 -0.177 0.000 0.999 584 F HN 0.078 nan 8.300 nan 0.000 0.475 585 W N 1.053 122.416 121.300 0.106 0.000 2.518 585 W HA 0.007 4.662 4.660 -0.009 0.000 0.273 585 W C 2.330 178.808 176.519 -0.068 0.000 1.247 585 W CA 1.043 58.395 57.345 0.010 0.000 1.288 585 W CB -0.442 29.074 29.460 0.094 0.000 1.107 585 W HN 0.044 nan 8.180 nan 0.000 0.586 586 E N 0.522 120.791 120.200 0.115 0.000 2.058 586 E HA -0.233 4.108 4.350 -0.016 0.000 0.194 586 E C 2.006 178.571 176.600 -0.057 0.000 0.997 586 E CA 1.325 57.746 56.400 0.035 0.000 0.801 586 E CB -0.209 29.508 29.700 0.029 0.000 0.746 586 E HN 0.230 nan 8.360 nan 0.000 0.450 587 K N 0.491 120.797 120.400 -0.158 0.000 2.063 587 K HA -0.225 4.085 4.320 -0.016 0.000 0.208 587 K C 2.194 178.611 176.600 -0.304 0.000 1.048 587 K CA 1.393 57.537 56.287 -0.239 0.000 0.928 587 K CB -0.051 32.245 32.500 -0.339 0.000 0.713 587 K HN -0.032 nan 8.250 nan 0.000 0.442 588 E N 0.623 120.538 120.200 -0.475 0.000 2.031 588 E HA -0.163 4.178 4.350 -0.016 0.000 0.193 588 E C 1.844 178.362 176.600 -0.136 0.000 0.994 588 E CA 1.621 57.734 56.400 -0.477 0.000 0.800 588 E CB -0.122 29.095 29.700 -0.806 0.000 0.752 588 E HN 0.182 nan 8.360 nan 0.000 0.447 589 V N -0.454 119.464 119.914 0.007 0.000 2.343 589 V HA -0.227 3.883 4.120 -0.016 0.000 0.247 589 V C 2.305 178.441 176.094 0.070 0.000 1.051 589 V CA 2.353 64.721 62.300 0.114 0.000 1.036 589 V CB -0.867 31.040 31.823 0.141 0.000 0.654 589 V HN 0.347 nan 8.190 nan 0.000 0.451 590 E N 0.078 120.286 120.200 0.014 0.000 2.077 590 E HA -0.280 4.061 4.350 -0.016 0.000 0.193 590 E C 2.359 178.972 176.600 0.022 0.000 0.989 590 E CA 1.430 57.836 56.400 0.010 0.000 0.800 590 E CB -0.205 29.485 29.700 -0.017 0.000 0.746 590 E HN 0.712 nan 8.360 nan 0.000 0.452 591 E N 0.732 120.930 120.200 -0.004 0.000 2.072 591 E HA -0.171 4.170 4.350 -0.016 0.000 0.191 591 E C 2.175 178.849 176.600 0.124 0.000 0.985 591 E CA 0.961 57.378 56.400 0.029 0.000 0.801 591 E CB -0.167 29.506 29.700 -0.045 0.000 0.750 591 E HN 0.402 nan 8.360 nan 0.000 0.452 592 I N 1.313 121.964 120.570 0.134 0.000 2.226 592 I HA -0.261 3.900 4.170 -0.016 0.000 0.245 592 I C 2.448 178.690 176.117 0.208 0.000 1.100 592 I CA 1.340 62.771 61.300 0.219 0.000 1.374 592 I CB -0.343 37.791 38.000 0.225 0.000 1.057 592 I HN 0.080 nan 8.210 nan 0.000 0.413 593 D N 1.510 122.001 120.400 0.151 0.000 2.087 593 D HA -0.212 4.418 4.640 -0.016 0.000 0.192 593 D C 2.125 178.467 176.300 0.071 0.000 0.993 593 D CA 1.687 55.750 54.000 0.105 0.000 0.828 593 D CB -0.007 40.833 40.800 0.067 0.000 0.968 593 D HN 0.198 nan 8.370 nan 0.000 0.448 594 K N -1.048 119.390 120.400 0.064 0.000 2.097 594 K HA -0.188 4.123 4.320 -0.016 0.000 0.206 594 K C 2.292 178.911 176.600 0.031 0.000 1.049 594 K CA 1.055 57.364 56.287 0.037 0.000 0.933 594 K CB -0.359 32.162 32.500 0.036 0.000 0.717 594 K HN 0.294 nan 8.250 nan 0.000 0.442 595 Y N 1.790 122.037 120.300 -0.088 0.000 2.114 595 Y HA -0.186 4.356 4.550 -0.013 0.000 0.284 595 Y C 1.796 177.608 175.900 -0.145 0.000 1.143 595 Y CA 1.377 59.352 58.100 -0.208 0.000 1.135 595 Y CB -0.312 37.818 38.460 -0.551 0.000 0.980 595 Y HN -0.100 nan 8.280 nan 0.000 0.499 596 L N 0.303 121.444 121.223 -0.137 0.000 2.083 596 L HA -0.193 4.137 4.340 -0.016 0.000 0.209 596 L C 2.621 179.396 176.870 -0.159 0.000 1.083 596 L CA 1.865 56.600 54.840 -0.175 0.000 0.752 596 L CB -0.652 41.434 42.059 0.045 0.000 0.899 596 L HN 0.365 nan 8.230 nan 0.000 0.433 597 E N 0.401 120.545 120.200 -0.092 0.000 2.051 597 E HA -0.288 4.052 4.350 -0.016 0.000 0.192 597 E C 1.719 178.256 176.600 -0.105 0.000 0.991 597 E CA 1.793 58.147 56.400 -0.076 0.000 0.799 597 E CB 0.089 29.765 29.700 -0.041 0.000 0.748 597 E HN 0.408 nan 8.360 nan 0.000 0.449 598 D N -0.333 119.989 120.400 -0.130 0.000 2.084 598 D HA -0.161 4.470 4.640 -0.016 0.000 0.196 598 D C 2.003 178.197 176.300 -0.177 0.000 0.985 598 D CA 1.275 55.197 54.000 -0.129 0.000 0.826 598 D CB 0.061 40.797 40.800 -0.107 0.000 0.978 598 D HN 0.083 nan 8.370 nan 0.000 0.456 599 Q N -0.554 119.058 119.800 -0.313 0.000 2.302 599 Q HA 0.067 4.397 4.340 -0.016 0.000 0.202 599 Q C 2.145 178.008 176.000 -0.229 0.000 0.936 599 Q CA 0.562 56.163 55.803 -0.335 0.000 0.886 599 Q CB 0.689 29.035 28.738 -0.654 0.000 0.986 599 Q HN 0.318 nan 8.270 nan 0.000 0.487 600 V N 0.854 120.640 119.914 -0.213 0.000 3.048 600 V HA -0.054 4.057 4.120 -0.016 0.000 0.241 600 V C 0.962 176.990 176.094 -0.109 0.000 1.129 600 V CA 0.807 63.028 62.300 -0.132 0.000 1.128 600 V CB -0.692 31.058 31.823 -0.123 0.000 0.849 600 V HN 0.442 nan 8.190 nan 0.000 0.475 601 N N 2.610 121.248 118.700 -0.103 0.000 1.276 601 N HA -0.434 4.296 4.740 -0.016 0.000 0.137 601 N C 1.290 176.765 175.510 -0.058 0.000 0.642 601 N CA 2.052 55.057 53.050 -0.075 0.000 0.986 601 N CB -1.800 36.644 38.487 -0.071 0.000 1.277 601 N HN 0.482 nan 8.380 nan 0.000 0.495 602 A N -1.210 121.579 122.820 -0.052 0.000 2.125 602 A HA -0.073 4.237 4.320 -0.016 0.000 0.219 602 A C 1.315 178.876 177.584 -0.038 0.000 1.156 602 A CA 1.901 53.914 52.037 -0.038 0.000 0.671 602 A CB -0.504 18.474 19.000 -0.038 0.000 0.794 602 A HN 0.621 nan 8.150 nan 0.000 0.459 603 D N -1.032 119.334 120.400 -0.057 0.000 2.369 603 D HA 0.133 4.763 4.640 -0.016 0.000 0.211 603 D C -0.055 176.196 176.300 -0.082 0.000 1.077 603 D CA -0.156 53.806 54.000 -0.064 0.000 0.842 603 D CB 0.157 40.910 40.800 -0.077 0.000 0.947 603 D HN 0.333 nan 8.370 nan 0.000 0.509 604 L N 2.653 123.833 121.223 -0.073 0.000 2.433 604 L HA 0.232 4.562 4.340 -0.016 0.000 0.275 604 L C -2.319 174.541 176.870 -0.017 0.000 1.128 604 L CA -1.212 53.586 54.840 -0.071 0.000 0.875 604 L CB 0.389 42.416 42.059 -0.053 0.000 1.171 604 L HN -0.283 nan 8.230 nan 0.000 0.463 605 P HA -0.028 nan 4.420 nan 0.000 0.268 605 P C 0.095 177.464 177.300 0.116 0.000 1.204 605 P CA 0.112 63.253 63.100 0.067 0.000 0.768 605 P CB 0.279 32.021 31.700 0.071 0.000 0.842 606 Y N 2.919 123.230 120.300 0.019 0.000 2.132 606 Y HA -0.331 4.210 4.550 -0.016 0.000 0.280 606 Y C 1.900 177.823 175.900 0.038 0.000 1.193 606 Y CA 2.011 60.125 58.100 0.023 0.000 1.157 606 Y CB -0.148 38.325 38.460 0.020 0.000 0.966 606 Y HN 0.476 nan 8.280 nan 0.000 0.511 607 E N -0.754 119.595 120.200 0.249 0.000 2.204 607 E HA -0.178 4.163 4.350 -0.016 0.000 0.194 607 E C 1.978 178.643 176.600 0.108 0.000 0.989 607 E CA 0.964 57.477 56.400 0.189 0.000 0.824 607 E CB -0.039 29.797 29.700 0.228 0.000 0.756 607 E HN 0.462 nan 8.360 nan 0.000 0.477 608 I N 0.908 121.544 120.570 0.110 0.000 2.333 608 I HA -0.172 3.989 4.170 -0.016 0.000 0.246 608 I C 2.481 178.645 176.117 0.077 0.000 1.106 608 I CA 1.102 62.493 61.300 0.150 0.000 1.411 608 I CB -1.049 37.050 38.000 0.164 0.000 1.082 608 I HN 0.090 nan 8.210 nan 0.000 0.420 609 E N 1.768 121.964 120.200 -0.006 0.000 2.085 609 E HA -0.267 4.073 4.350 -0.016 0.000 0.194 609 E C 2.381 178.888 176.600 -0.154 0.000 0.994 609 E CA 1.593 57.943 56.400 -0.083 0.000 0.801 609 E CB -0.284 29.326 29.700 -0.152 0.000 0.743 609 E HN 0.288 nan 8.360 nan 0.000 0.453 610 R N -0.025 120.359 120.500 -0.193 0.000 2.083 610 R HA -0.152 4.178 4.340 -0.016 0.000 0.237 610 R C 2.073 178.271 176.300 -0.171 0.000 1.137 610 R CA 1.702 57.694 56.100 -0.181 0.000 0.951 610 R CB -0.114 30.116 30.300 -0.117 0.000 0.851 610 R HN 0.170 nan 8.270 nan 0.000 0.434 611 E N 0.689 120.779 120.200 -0.182 0.000 2.110 611 E HA -0.201 4.139 4.350 -0.016 0.000 0.193 611 E C 1.963 178.185 176.600 -0.630 0.000 0.988 611 E CA 0.778 56.965 56.400 -0.355 0.000 0.804 611 E CB -0.325 29.185 29.700 -0.317 0.000 0.745 611 E HN 0.253 nan 8.360 nan 0.000 0.458 612 L N 1.583 122.482 121.223 -0.539 0.000 1.989 612 L HA -0.207 4.123 4.340 -0.016 0.000 0.211 612 L C 2.334 179.077 176.870 -0.212 0.000 1.071 612 L CA 1.839 56.469 54.840 -0.351 0.000 0.749 612 L CB -0.299 41.741 42.059 -0.031 0.000 0.890 612 L HN -0.039 nan 8.230 nan 0.000 0.431 613 R N -0.644 119.755 120.500 -0.169 0.000 2.091 613 R HA -0.172 4.159 4.340 -0.016 0.000 0.238 613 R C 2.222 178.440 176.300 -0.137 0.000 1.136 613 R CA 1.419 57.443 56.100 -0.127 0.000 0.959 613 R CB -0.782 29.445 30.300 -0.122 0.000 0.856 613 R HN 0.558 nan 8.270 nan 0.000 0.437 614 A N 1.265 123.978 122.820 -0.180 0.000 1.902 614 A HA -0.153 4.158 4.320 -0.016 0.000 0.217 614 A C 2.104 179.574 177.584 -0.190 0.000 1.181 614 A CA 1.058 52.989 52.037 -0.178 0.000 0.623 614 A CB -0.457 18.422 19.000 -0.202 0.000 0.818 614 A HN 0.232 nan 8.150 nan 0.000 0.443 615 L N -0.057 121.025 121.223 -0.235 0.000 2.017 615 L HA -0.125 4.206 4.340 -0.016 0.000 0.208 615 L C 2.194 179.013 176.870 -0.085 0.000 1.073 615 L CA 2.207 56.943 54.840 -0.174 0.000 0.745 615 L CB -0.599 41.369 42.059 -0.151 0.000 0.894 615 L HN 0.323 nan 8.230 nan 0.000 0.432 616 K N -0.893 119.469 120.400 -0.063 0.000 2.074 616 K HA -0.275 4.035 4.320 -0.016 0.000 0.209 616 K C 2.178 178.756 176.600 -0.036 0.000 1.048 616 K CA 1.875 58.148 56.287 -0.023 0.000 0.926 616 K CB -0.168 32.319 32.500 -0.022 0.000 0.713 616 K HN 0.373 nan 8.250 nan 0.000 0.444 617 Q N 1.082 120.845 119.800 -0.062 0.000 2.079 617 Q HA -0.087 4.244 4.340 -0.016 0.000 0.200 617 Q C 1.873 177.835 176.000 -0.063 0.000 0.974 617 Q CA 1.465 57.232 55.803 -0.059 0.000 0.840 617 Q CB 0.082 28.780 28.738 -0.067 0.000 0.898 617 Q HN 0.170 nan 8.270 nan 0.000 0.430 618 R N -0.276 120.171 120.500 -0.089 0.000 2.081 618 R HA -0.091 4.240 4.340 -0.016 0.000 0.235 618 R C 2.337 178.590 176.300 -0.079 0.000 1.131 618 R CA 1.627 57.666 56.100 -0.101 0.000 0.960 618 R CB -0.471 29.738 30.300 -0.151 0.000 0.856 618 R HN 0.355 nan 8.270 nan 0.000 0.436 619 I N 0.869 121.403 120.570 -0.060 0.000 2.286 619 I HA -0.269 3.892 4.170 -0.016 0.000 0.248 619 I C 2.567 178.682 176.117 -0.003 0.000 1.115 619 I CA 1.496 62.785 61.300 -0.018 0.000 1.392 619 I CB -0.376 37.649 38.000 0.043 0.000 1.065 619 I HN 0.223 nan 8.210 nan 0.000 0.418 620 S N 0.168 115.862 115.700 -0.010 0.000 2.442 620 S HA -0.162 4.298 4.470 -0.016 0.000 0.236 620 S C 1.767 176.361 174.600 -0.011 0.000 1.007 620 S CA 0.791 58.988 58.200 -0.006 0.000 0.965 620 S CB -0.176 63.017 63.200 -0.011 0.000 0.773 620 S HN 0.432 nan 8.310 nan 0.000 0.504 621 Q N 0.924 120.711 119.800 -0.021 0.000 2.319 621 Q HA 0.331 4.661 4.340 -0.016 0.000 0.202 621 Q C 0.922 176.910 176.000 -0.020 0.000 0.896 621 Q CA 0.061 55.850 55.803 -0.022 0.000 0.942 621 Q CB 0.088 28.806 28.738 -0.032 0.000 1.083 621 Q HN 0.868 nan 8.270 nan 0.000 0.510 622 M N 0.000 119.590 119.600 -0.016 0.000 2.572 622 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 622 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 622 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411