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 3hqp_1_E DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 Q N 0.374 120.161 119.800 -0.022 0.000 2.181 2 Q HA 0.070 4.410 4.340 -0.001 0.000 0.205 2 Q C 1.665 177.668 176.000 0.006 0.000 0.980 2 Q CA 2.190 57.980 55.803 -0.021 0.000 0.862 2 Q CB -0.557 28.140 28.738 -0.070 0.000 0.905 2 Q HN 0.689 nan 8.270 nan 0.000 0.429 3 L N -0.886 120.334 121.223 -0.005 0.000 2.072 3 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 3 L C 2.034 178.906 176.870 0.004 0.000 1.079 3 L CA 1.171 56.006 54.840 -0.009 0.000 0.752 3 L CB -0.421 41.629 42.059 -0.015 0.000 0.906 3 L HN 0.346 nan 8.230 nan 0.000 0.436 4 A N -1.356 121.477 122.820 0.021 0.000 1.968 4 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 4 A C 1.982 179.591 177.584 0.041 0.000 1.169 4 A CA 1.618 53.669 52.037 0.024 0.000 0.638 4 A CB -0.765 18.252 19.000 0.029 0.000 0.812 4 A HN 0.627 nan 8.150 nan 0.000 0.446 5 H N 0.436 119.491 119.070 -0.026 0.000 2.428 5 H HA -0.029 4.526 4.556 -0.001 0.000 0.296 5 H C 1.716 177.024 175.328 -0.033 0.000 1.062 5 H CA 1.699 57.734 56.048 -0.021 0.000 1.350 5 H CB -0.043 29.706 29.762 -0.021 0.000 1.403 5 H HN 0.387 nan 8.280 nan 0.000 0.533 6 N N 0.241 118.911 118.700 -0.051 0.000 2.289 6 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 6 N C 1.577 177.016 175.510 -0.118 0.000 1.016 6 N CA 0.966 53.953 53.050 -0.104 0.000 0.872 6 N CB -0.118 38.331 38.487 -0.063 0.000 0.973 6 N HN 0.445 nan 8.380 nan 0.000 0.433 7 L N 0.106 121.274 121.223 -0.092 0.000 2.478 7 L HA 0.034 4.374 4.340 -0.001 0.000 0.223 7 L C 1.865 178.682 176.870 -0.089 0.000 1.140 7 L CA 0.994 55.790 54.840 -0.073 0.000 0.842 7 L CB -0.523 41.510 42.059 -0.043 0.000 0.953 7 L HN 0.231 nan 8.230 nan 0.000 0.452 8 T N -3.169 111.299 114.554 -0.143 0.000 3.060 8 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 8 T C 0.735 175.340 174.700 -0.157 0.000 1.079 8 T CA -0.227 61.790 62.100 -0.138 0.000 1.013 8 T CB -0.049 68.732 68.868 -0.146 0.000 0.975 8 T HN 0.032 nan 8.240 nan 0.000 0.518 9 L N 1.733 122.839 121.223 -0.195 0.000 2.453 9 L HA 0.608 4.947 4.340 -0.001 0.000 0.261 9 L C 0.448 177.256 176.870 -0.104 0.000 1.179 9 L CA -0.561 54.190 54.840 -0.149 0.000 0.813 9 L CB 1.196 43.167 42.059 -0.147 0.000 1.110 9 L HN 0.195 nan 8.230 nan 0.000 0.466 10 S N -0.171 115.474 115.700 -0.091 0.000 2.579 10 S HA 0.424 4.893 4.470 -0.001 0.000 0.272 10 S C 0.401 174.895 174.600 -0.177 0.000 1.141 10 S CA -0.778 57.337 58.200 -0.142 0.000 0.843 10 S CB 1.498 64.645 63.200 -0.089 0.000 1.122 10 S HN 0.543 nan 8.310 nan 0.000 0.468 11 I N -0.004 120.347 120.570 -0.364 0.000 2.876 11 I HA 0.235 4.404 4.170 -0.001 0.000 0.264 11 I C 0.925 176.917 176.117 -0.208 0.000 1.204 11 I CA 0.962 62.070 61.300 -0.321 0.000 1.485 11 I CB -0.313 37.450 38.000 -0.394 0.000 1.103 11 I HN 0.447 nan 8.210 nan 0.000 0.446 12 F N 1.510 121.462 119.950 0.004 0.000 2.615 12 F HA 0.104 4.630 4.527 -0.001 0.000 0.297 12 F C 0.572 176.374 175.800 0.004 0.000 1.124 12 F CA -0.539 57.463 58.000 0.003 0.000 1.451 12 F CB -0.995 38.005 39.000 0.001 0.000 1.103 12 F HN 0.037 nan 8.300 nan 0.000 0.569 13 D N 3.085 123.568 120.400 0.137 0.000 2.349 13 D HA 0.094 4.733 4.640 -0.001 0.000 0.266 13 D C -1.943 174.398 176.300 0.068 0.000 1.293 13 D CA -0.882 53.172 54.000 0.090 0.000 0.926 13 D CB -0.050 40.781 40.800 0.053 0.000 1.090 13 D HN 0.074 nan 8.370 nan 0.000 0.502 14 P HA -0.040 nan 4.420 nan 0.000 0.267 14 P C 0.048 177.366 177.300 0.031 0.000 1.201 14 P CA -0.414 62.713 63.100 0.046 0.000 0.775 14 P CB 0.479 32.204 31.700 0.042 0.000 0.854 15 V N -1.008 118.915 119.914 0.016 0.000 3.083 15 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 15 V C 0.352 176.440 176.094 -0.010 0.000 1.077 15 V CA -1.028 61.268 62.300 -0.006 0.000 1.073 15 V CB 0.223 32.033 31.823 -0.022 0.000 1.081 15 V HN 0.674 nan 8.190 nan 0.000 0.474 16 A N 1.916 124.704 122.820 -0.053 0.000 2.346 16 A HA 0.291 4.611 4.320 -0.001 0.000 0.252 16 A C 1.135 178.716 177.584 -0.005 0.000 1.089 16 A CA 0.042 52.045 52.037 -0.057 0.000 0.797 16 A CB -0.337 18.523 19.000 -0.232 0.000 1.047 16 A HN 1.109 nan 8.150 nan 0.000 0.494 17 N N -0.826 117.946 118.700 0.120 0.000 2.521 17 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 17 N C -0.353 175.355 175.510 0.330 0.000 1.146 17 N CA 0.507 53.686 53.050 0.215 0.000 0.893 17 N CB -0.140 38.513 38.487 0.276 0.000 0.975 17 N HN 0.733 nan 8.380 nan 0.000 0.451 18 Y N -1.379 118.975 120.300 0.091 0.000 2.504 18 Y HA 0.501 5.051 4.550 -0.001 0.000 0.344 18 Y C -1.069 174.848 175.900 0.028 0.000 1.023 18 Y CA -1.626 56.517 58.100 0.071 0.000 1.020 18 Y CB 1.192 39.615 38.460 -0.061 0.000 1.282 18 Y HN -0.228 nan 8.280 nan 0.000 0.454 19 R N 2.745 123.266 120.500 0.035 0.000 2.255 19 R HA 0.711 5.050 4.340 -0.001 0.000 0.326 19 R C 0.156 176.493 176.300 0.062 0.000 0.986 19 R CA 0.241 56.310 56.100 -0.051 0.000 0.847 19 R CB 1.533 31.831 30.300 -0.002 0.000 1.111 19 R HN 1.074 nan 8.270 nan 0.000 0.452 20 A N 4.444 127.261 122.820 -0.005 0.000 1.854 20 A HA 0.125 4.445 4.320 -0.001 0.000 0.214 20 A C 0.927 178.542 177.584 0.051 0.000 1.192 20 A CA 1.047 53.140 52.037 0.093 0.000 0.611 20 A CB -0.436 18.603 19.000 0.064 0.000 0.832 20 A HN 0.784 nan 8.150 nan 0.000 0.442 21 A N 0.229 123.055 122.820 0.010 0.000 2.466 21 A HA 0.490 4.809 4.320 -0.001 0.000 0.238 21 A C 0.309 177.907 177.584 0.024 0.000 1.074 21 A CA -0.119 51.922 52.037 0.006 0.000 0.774 21 A CB 0.138 19.128 19.000 -0.017 0.000 1.015 21 A HN 0.429 nan 8.150 nan 0.000 0.498 22 R N 0.425 120.940 120.500 0.025 0.000 2.711 22 R HA 0.609 4.948 4.340 -0.001 0.000 0.284 22 R C -1.206 175.115 176.300 0.035 0.000 0.968 22 R CA -0.510 55.613 56.100 0.038 0.000 0.924 22 R CB 1.424 31.751 30.300 0.046 0.000 1.162 22 R HN 0.675 nan 8.270 nan 0.000 0.465 23 I N 3.142 123.739 120.570 0.045 0.000 2.404 23 I HA 0.432 4.602 4.170 -0.001 0.000 0.293 23 I C 0.006 176.162 176.117 0.064 0.000 0.992 23 I CA -0.601 60.726 61.300 0.046 0.000 1.149 23 I CB 1.566 39.592 38.000 0.043 0.000 1.315 23 I HN 0.315 nan 8.210 nan 0.000 0.446 24 I N 5.385 125.997 120.570 0.071 0.000 2.389 24 I HA 0.378 4.547 4.170 -0.001 0.000 0.288 24 I C -0.799 175.378 176.117 0.100 0.000 0.999 24 I CA -0.405 60.961 61.300 0.109 0.000 1.129 24 I CB 1.436 39.528 38.000 0.154 0.000 1.288 24 I HN 0.505 nan 8.210 nan 0.000 0.444 25 C N 3.371 122.732 119.300 0.101 0.000 2.382 25 C HA 0.593 5.053 4.460 -0.001 0.000 0.327 25 C C 0.823 175.880 174.990 0.111 0.000 1.250 25 C CA -0.628 58.444 59.018 0.090 0.000 1.707 25 C CB 1.214 28.997 27.740 0.071 0.000 2.272 25 C HN 0.790 nan 8.230 nan 0.000 0.506 26 T N 2.130 116.751 114.554 0.111 0.000 2.845 26 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 26 T C -0.351 174.420 174.700 0.118 0.000 0.980 26 T CA -0.402 61.779 62.100 0.134 0.000 1.071 26 T CB 0.224 69.181 68.868 0.149 0.000 0.941 26 T HN 0.421 nan 8.240 nan 0.000 0.487 27 I N 3.659 124.314 120.570 0.142 0.000 2.331 27 I HA 0.639 4.808 4.170 -0.001 0.000 0.292 27 I C 0.933 177.155 176.117 0.175 0.000 0.998 27 I CA -0.372 61.004 61.300 0.127 0.000 1.267 27 I CB 0.440 38.503 38.000 0.104 0.000 1.386 27 I HN 1.023 nan 8.210 nan 0.000 0.476 28 G N 6.413 115.300 108.800 0.145 0.000 3.058 28 G HA2 0.516 4.475 3.960 -0.001 0.000 0.282 28 G HA3 0.516 4.475 3.960 -0.001 0.000 0.282 28 G C -2.456 172.548 174.900 0.173 0.000 1.248 28 G CA -0.533 44.682 45.100 0.191 0.000 0.822 28 G HN 0.276 nan 8.290 nan 0.000 0.579 29 P HA -0.069 nan 4.420 nan 0.000 0.217 29 P C 1.990 179.323 177.300 0.055 0.000 1.151 29 P CA 1.860 65.023 63.100 0.105 0.000 0.849 29 P CB 0.170 31.899 31.700 0.049 0.000 0.787 30 S N -1.711 114.010 115.700 0.035 0.000 2.453 30 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 30 S C 1.406 176.016 174.600 0.016 0.000 1.005 30 S CA 1.729 59.937 58.200 0.012 0.000 0.949 30 S CB -0.738 62.460 63.200 -0.004 0.000 0.774 30 S HN 0.382 nan 8.310 nan 0.000 0.510 31 T N -2.286 112.286 114.554 0.030 0.000 3.144 31 T HA 0.284 4.633 4.350 -0.001 0.000 0.290 31 T C 0.992 175.703 174.700 0.018 0.000 0.966 31 T CA -0.385 61.730 62.100 0.026 0.000 0.907 31 T CB 0.108 68.997 68.868 0.034 0.000 1.152 31 T HN 0.146 nan 8.240 nan 0.000 0.532 32 Q N 2.173 121.979 119.800 0.011 0.000 2.311 32 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 32 Q C 1.143 177.115 176.000 -0.046 0.000 0.954 32 Q CA 0.481 56.262 55.803 -0.037 0.000 0.885 32 Q CB 0.088 28.767 28.738 -0.097 0.000 0.963 32 Q HN 0.686 nan 8.270 nan 0.000 0.471 33 S N -1.102 114.584 115.700 -0.022 0.000 2.584 33 S HA -0.001 4.468 4.470 -0.001 0.000 0.270 33 S C 1.120 175.711 174.600 -0.015 0.000 1.346 33 S CA -0.129 58.059 58.200 -0.020 0.000 1.018 33 S CB 1.481 64.676 63.200 -0.009 0.000 0.899 33 S HN 0.171 nan 8.310 nan 0.000 0.542 34 V N 1.441 121.346 119.914 -0.015 0.000 2.295 34 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 34 V C 2.588 178.680 176.094 -0.002 0.000 1.049 34 V CA 2.771 65.066 62.300 -0.010 0.000 1.024 34 V CB -1.119 30.698 31.823 -0.011 0.000 0.648 34 V HN 1.078 nan 8.190 nan 0.000 0.447 35 E N 0.813 121.013 120.200 -0.001 0.000 2.110 35 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 35 E C 2.030 178.634 176.600 0.007 0.000 0.988 35 E CA 1.977 58.380 56.400 0.003 0.000 0.804 35 E CB -0.676 29.026 29.700 0.003 0.000 0.745 35 E HN 0.694 nan 8.360 nan 0.000 0.458 36 A N -0.015 122.809 122.820 0.006 0.000 1.968 36 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 36 A C 2.267 179.860 177.584 0.015 0.000 1.169 36 A CA 1.070 53.113 52.037 0.010 0.000 0.638 36 A CB -0.510 18.494 19.000 0.008 0.000 0.812 36 A HN 0.330 nan 8.150 nan 0.000 0.446 37 L N -0.664 120.566 121.223 0.011 0.000 2.072 37 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 37 L C 2.513 179.393 176.870 0.018 0.000 1.079 37 L CA 1.300 56.149 54.840 0.015 0.000 0.752 37 L CB -0.329 41.735 42.059 0.009 0.000 0.906 37 L HN 0.308 nan 8.230 nan 0.000 0.436 38 K N -0.034 120.374 120.400 0.014 0.000 2.074 38 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 38 K C 2.096 178.709 176.600 0.021 0.000 1.048 38 K CA 1.459 57.756 56.287 0.016 0.000 0.926 38 K CB -0.563 31.944 32.500 0.012 0.000 0.713 38 K HN 0.435 nan 8.250 nan 0.000 0.444 39 G N 1.468 110.282 108.800 0.022 0.000 2.446 39 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 39 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 39 G C 1.432 176.352 174.900 0.033 0.000 1.168 39 G CA 0.524 45.641 45.100 0.028 0.000 0.771 39 G HN 0.054 nan 8.290 nan 0.000 0.551 40 L N 0.614 121.857 121.223 0.033 0.000 2.012 40 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 40 L C 2.858 179.751 176.870 0.039 0.000 1.073 40 L CA 1.193 56.057 54.840 0.039 0.000 0.748 40 L CB -0.535 41.547 42.059 0.039 0.000 0.891 40 L HN 0.243 nan 8.230 nan 0.000 0.431 41 I N -1.262 119.328 120.570 0.035 0.000 2.142 41 I HA -0.355 3.814 4.170 -0.001 0.000 0.240 41 I C 2.438 178.577 176.117 0.037 0.000 1.078 41 I CA 1.299 62.620 61.300 0.036 0.000 1.343 41 I CB -0.371 37.647 38.000 0.030 0.000 1.046 41 I HN 0.350 nan 8.210 nan 0.000 0.405 42 Q N -0.039 119.781 119.800 0.033 0.000 2.291 42 Q HA -0.145 4.194 4.340 -0.001 0.000 0.206 42 Q C 2.320 178.341 176.000 0.034 0.000 0.976 42 Q CA 1.442 57.265 55.803 0.033 0.000 0.875 42 Q CB -0.078 28.677 28.738 0.028 0.000 0.927 42 Q HN 0.425 nan 8.270 nan 0.000 0.450 43 S N -1.296 114.426 115.700 0.037 0.000 2.425 43 S HA 0.059 4.529 4.470 -0.001 0.000 0.225 43 S C 1.279 175.903 174.600 0.040 0.000 1.024 43 S CA 0.982 59.205 58.200 0.039 0.000 0.951 43 S CB 0.543 63.770 63.200 0.046 0.000 0.796 43 S HN 0.638 nan 8.310 nan 0.000 0.498 44 G N 0.400 109.226 108.800 0.043 0.000 3.288 44 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.219 44 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.219 44 G C 0.060 174.990 174.900 0.049 0.000 0.944 44 G CA -0.384 44.744 45.100 0.046 0.000 0.854 44 G HN 0.331 nan 8.290 nan 0.000 0.632 45 M N 1.778 121.407 119.600 0.049 0.000 2.252 45 M HA 0.451 4.931 4.480 -0.001 0.000 0.348 45 M C 0.950 177.281 176.300 0.053 0.000 1.334 45 M CA 0.870 56.202 55.300 0.052 0.000 1.071 45 M CB 0.921 33.551 32.600 0.050 0.000 1.763 45 M HN -0.017 nan 8.290 nan 0.000 0.452 46 S N 3.135 118.870 115.700 0.058 0.000 2.524 46 S HA 0.250 4.719 4.470 -0.001 0.000 0.222 46 S C -0.400 174.234 174.600 0.055 0.000 1.040 46 S CA -0.323 57.911 58.200 0.056 0.000 0.915 46 S CB 0.723 63.960 63.200 0.061 0.000 0.831 46 S HN 0.636 nan 8.310 nan 0.000 0.492 47 V N 1.744 121.699 119.914 0.068 0.000 2.623 47 V HA 0.722 4.841 4.120 -0.001 0.000 0.304 47 V C -0.742 175.398 176.094 0.076 0.000 1.054 47 V CA -1.147 61.197 62.300 0.074 0.000 0.882 47 V CB 1.413 33.312 31.823 0.128 0.000 1.002 47 V HN 0.239 nan 8.190 nan 0.000 0.424 48 A N 4.702 127.550 122.820 0.046 0.000 2.252 48 A HA 0.668 4.988 4.320 -0.001 0.000 0.309 48 A C 0.121 177.731 177.584 0.042 0.000 1.285 48 A CA -0.426 51.643 52.037 0.054 0.000 0.900 48 A CB 0.226 19.251 19.000 0.041 0.000 1.157 48 A HN 0.862 nan 8.150 nan 0.000 0.536 49 R N 3.400 123.960 120.500 0.101 0.000 2.265 49 R HA 0.512 4.851 4.340 -0.001 0.000 0.314 49 R C -0.807 175.580 176.300 0.145 0.000 1.053 49 R CA -0.145 56.023 56.100 0.114 0.000 0.931 49 R CB 0.420 30.884 30.300 0.272 0.000 1.024 49 R HN 0.758 nan 8.270 nan 0.000 0.457 50 M N 4.237 123.912 119.600 0.126 0.000 2.072 50 M HA 0.190 4.669 4.480 -0.001 0.000 0.331 50 M C -0.404 176.039 176.300 0.239 0.000 1.004 50 M CA -0.771 54.661 55.300 0.220 0.000 0.952 50 M CB 1.482 34.232 32.600 0.249 0.000 1.511 50 M HN 0.429 nan 8.290 nan 0.000 0.422 51 N N 2.562 121.443 118.700 0.302 0.000 2.415 51 N HA 0.159 4.899 4.740 -0.001 0.000 0.246 51 N C -0.429 175.253 175.510 0.286 0.000 1.078 51 N CA -0.043 53.202 53.050 0.325 0.000 0.942 51 N CB 0.373 39.092 38.487 0.386 0.000 1.140 51 N HN 0.465 nan 8.380 nan 0.000 0.501 52 F N 1.281 121.216 119.950 -0.025 0.000 2.804 52 F HA 0.110 4.636 4.527 -0.001 0.000 0.303 52 F C 1.995 177.827 175.800 0.053 0.000 1.154 52 F CA 0.110 58.105 58.000 -0.008 0.000 1.401 52 F CB 0.059 39.021 39.000 -0.062 0.000 1.106 52 F HN 0.450 nan 8.300 nan 0.000 0.568 53 S N -1.985 113.778 115.700 0.104 0.000 2.446 53 S HA -0.001 4.468 4.470 -0.001 0.000 0.225 53 S C 0.410 174.837 174.600 -0.289 0.000 1.016 53 S CA 0.478 58.601 58.200 -0.128 0.000 0.943 53 S CB -0.198 62.831 63.200 -0.284 0.000 0.786 53 S HN 0.274 nan 8.310 nan 0.000 0.508 54 H N 0.587 119.735 119.070 0.129 0.000 2.481 54 H HA 0.566 5.121 4.556 -0.001 0.000 0.333 54 H C 0.826 176.147 175.328 -0.011 0.000 1.066 54 H CA 0.161 56.237 56.048 0.047 0.000 1.209 54 H CB 1.101 30.881 29.762 0.029 0.000 1.445 54 H HN 0.376 nan 8.280 nan 0.000 0.488 55 G N 2.137 110.916 108.800 -0.035 0.000 2.472 55 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.205 55 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.205 55 G C -0.617 174.206 174.900 -0.128 0.000 1.270 55 G CA -0.260 44.699 45.100 -0.237 0.000 0.974 55 G HN 0.989 nan 8.290 nan 0.000 0.542 56 S N -2.498 113.111 115.700 -0.151 0.000 2.661 56 S HA 0.693 5.163 4.470 -0.001 0.000 0.285 56 S C 0.703 175.284 174.600 -0.032 0.000 1.138 56 S CA 0.340 58.499 58.200 -0.068 0.000 0.855 56 S CB 1.572 64.737 63.200 -0.059 0.000 1.136 56 S HN 0.870 nan 8.310 nan 0.000 0.484 57 H N 0.162 119.083 119.070 -0.248 0.000 2.387 57 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 57 H C 1.920 177.114 175.328 -0.224 0.000 1.099 57 H CA 1.846 57.600 56.048 -0.490 0.000 1.315 57 H CB 0.174 29.578 29.762 -0.596 0.000 1.380 57 H HN 0.795 nan 8.280 nan 0.000 0.513 58 E N 0.376 120.602 120.200 0.043 0.000 2.072 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 58 E C 1.923 178.549 176.600 0.044 0.000 0.985 58 E CA 0.749 57.191 56.400 0.069 0.000 0.801 58 E CB -0.055 29.676 29.700 0.053 0.000 0.750 58 E HN 0.441 nan 8.360 nan 0.000 0.452 59 Y N 0.620 120.836 120.300 -0.141 0.000 2.181 59 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 59 Y C 2.139 177.885 175.900 -0.257 0.000 1.146 59 Y CA 1.997 59.955 58.100 -0.236 0.000 1.164 59 Y CB -0.061 38.173 38.460 -0.376 0.000 0.982 59 Y HN 0.199 nan 8.280 nan 0.000 0.515 60 H N -1.151 117.902 119.070 -0.029 0.000 2.470 60 H HA -0.080 4.475 4.556 -0.001 0.000 0.289 60 H C 1.998 177.393 175.328 0.113 0.000 1.033 60 H CA 1.266 57.302 56.048 -0.020 0.000 1.331 60 H CB -0.108 29.595 29.762 -0.099 0.000 1.414 60 H HN 0.366 nan 8.280 nan 0.000 0.545 61 Q N 1.011 120.977 119.800 0.278 0.000 2.096 61 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 61 Q C 2.097 178.138 176.000 0.068 0.000 0.982 61 Q CA 2.110 58.064 55.803 0.251 0.000 0.850 61 Q CB -0.371 28.527 28.738 0.267 0.000 0.901 61 Q HN 0.288 nan 8.270 nan 0.000 0.422 62 T N -0.213 114.318 114.554 -0.039 0.000 2.699 62 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 62 T C 1.707 176.333 174.700 -0.123 0.000 1.036 62 T CA 1.879 63.908 62.100 -0.119 0.000 1.147 62 T CB -0.655 68.071 68.868 -0.237 0.000 0.862 62 T HN 0.434 nan 8.240 nan 0.000 0.446 63 T N 2.050 116.515 114.554 -0.148 0.000 2.708 63 T HA 0.024 4.373 4.350 -0.001 0.000 0.266 63 T C 2.008 176.710 174.700 0.003 0.000 1.037 63 T CA 0.991 63.049 62.100 -0.071 0.000 1.146 63 T CB -0.449 68.417 68.868 -0.003 0.000 0.865 63 T HN 0.319 nan 8.240 nan 0.000 0.435 64 I N 1.613 122.212 120.570 0.048 0.000 2.208 64 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 64 I C 2.386 178.503 176.117 0.000 0.000 1.097 64 I CA 1.050 62.370 61.300 0.033 0.000 1.363 64 I CB -0.412 37.615 38.000 0.045 0.000 1.051 64 I HN 0.180 nan 8.210 nan 0.000 0.413 65 N N 1.003 119.702 118.700 -0.002 0.000 2.080 65 N HA -0.154 4.585 4.740 -0.001 0.000 0.189 65 N C 1.602 177.101 175.510 -0.019 0.000 1.036 65 N CA 1.322 54.364 53.050 -0.013 0.000 0.846 65 N CB -0.725 37.756 38.487 -0.010 0.000 1.015 65 N HN 0.282 nan 8.380 nan 0.000 0.423 66 N N 0.638 119.323 118.700 -0.025 0.000 2.104 66 N HA -0.086 4.653 4.740 -0.001 0.000 0.190 66 N C 1.857 177.357 175.510 -0.017 0.000 1.024 66 N CA 0.565 53.599 53.050 -0.026 0.000 0.853 66 N CB -0.677 37.786 38.487 -0.040 0.000 1.008 66 N HN 0.023 nan 8.380 nan 0.000 0.424 67 V N 1.265 121.171 119.914 -0.012 0.000 2.287 67 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 67 V C 2.346 178.433 176.094 -0.012 0.000 1.053 67 V CA 1.613 63.909 62.300 -0.006 0.000 1.027 67 V CB -0.384 31.439 31.823 0.000 0.000 0.646 67 V HN 0.274 nan 8.190 nan 0.000 0.447 68 R N -0.678 119.811 120.500 -0.018 0.000 2.096 68 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 68 R C 2.450 178.737 176.300 -0.023 0.000 1.127 68 R CA 1.611 57.696 56.100 -0.026 0.000 0.968 68 R CB -0.272 30.009 30.300 -0.032 0.000 0.861 68 R HN 0.594 nan 8.270 nan 0.000 0.440 69 Q N 0.005 119.795 119.800 -0.018 0.000 2.083 69 Q HA -0.102 4.238 4.340 -0.001 0.000 0.198 69 Q C 1.996 177.990 176.000 -0.011 0.000 0.969 69 Q CA 1.381 57.175 55.803 -0.015 0.000 0.838 69 Q CB 0.005 28.735 28.738 -0.014 0.000 0.900 69 Q HN 0.359 nan 8.270 nan 0.000 0.436 70 A N 0.908 123.723 122.820 -0.008 0.000 1.877 70 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 70 A C 2.277 179.860 177.584 -0.001 0.000 1.186 70 A CA 1.812 53.847 52.037 -0.002 0.000 0.620 70 A CB -1.029 17.971 19.000 0.001 0.000 0.822 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.191 122.627 122.820 -0.004 0.000 1.877 71 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 71 A C 2.542 180.121 177.584 -0.008 0.000 1.186 71 A CA 2.231 54.266 52.037 -0.004 0.000 0.620 71 A CB -1.153 17.840 19.000 -0.011 0.000 0.822 71 A HN 1.124 nan 8.150 nan 0.000 0.443 72 A N -0.100 122.711 122.820 -0.015 0.000 1.873 72 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 72 A C 1.918 179.497 177.584 -0.007 0.000 1.193 72 A CA 1.870 53.897 52.037 -0.016 0.000 0.629 72 A CB -0.714 18.274 19.000 -0.021 0.000 0.826 72 A HN 0.644 nan 8.150 nan 0.000 0.447 73 E N -0.607 119.590 120.200 -0.004 0.000 2.160 73 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 73 E C 1.542 178.145 176.600 0.005 0.000 0.991 73 E CA 1.158 57.558 56.400 0.000 0.000 0.810 73 E CB -0.217 29.483 29.700 0.000 0.000 0.742 73 E HN 0.655 nan 8.360 nan 0.000 0.466 74 L N -0.719 120.509 121.223 0.008 0.000 2.607 74 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 74 L C 1.131 178.013 176.870 0.020 0.000 1.123 74 L CA 0.105 54.954 54.840 0.015 0.000 0.890 74 L CB 0.264 42.334 42.059 0.018 0.000 1.103 74 L HN 0.155 nan 8.230 nan 0.000 0.468 75 G N 1.638 110.447 108.800 0.015 0.000 2.295 75 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.287 75 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.287 75 G C 0.071 174.988 174.900 0.028 0.000 1.055 75 G CA 0.489 45.600 45.100 0.020 0.000 0.922 75 G HN 0.302 nan 8.290 nan 0.000 0.503 76 V N -3.987 115.939 119.914 0.019 0.000 3.158 76 V HA 0.855 4.974 4.120 -0.001 0.000 0.315 76 V C -0.163 175.930 176.094 -0.001 0.000 1.148 76 V CA -1.772 60.542 62.300 0.024 0.000 1.042 76 V CB 2.239 34.084 31.823 0.036 0.000 1.101 76 V HN 0.155 nan 8.190 nan 0.000 0.448 77 N N 1.994 120.693 118.700 -0.001 0.000 2.524 77 N HA 0.521 5.261 4.740 -0.001 0.000 0.261 77 N C -1.450 174.055 175.510 -0.009 0.000 0.998 77 N CA -0.274 52.762 53.050 -0.024 0.000 0.915 77 N CB 1.668 40.131 38.487 -0.041 0.000 1.187 77 N HN 0.563 nan 8.380 nan 0.000 0.507 78 I N 1.584 122.146 120.570 -0.013 0.000 2.362 78 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 78 I C 0.753 176.863 176.117 -0.012 0.000 0.994 78 I CA -1.152 60.147 61.300 -0.001 0.000 1.158 78 I CB 0.942 38.946 38.000 0.006 0.000 1.315 78 I HN 0.335 nan 8.210 nan 0.000 0.451 79 A N 7.767 130.585 122.820 -0.004 0.000 2.477 79 A HA 0.467 4.787 4.320 -0.001 0.000 0.246 79 A C 0.002 177.566 177.584 -0.033 0.000 1.078 79 A CA 0.070 52.096 52.037 -0.018 0.000 0.770 79 A CB 0.012 19.013 19.000 0.001 0.000 1.011 79 A HN 0.652 nan 8.150 nan 0.000 0.494 80 I N 2.006 122.539 120.570 -0.062 0.000 2.362 80 I HA 0.492 4.662 4.170 -0.001 0.000 0.289 80 I C 0.506 176.526 176.117 -0.162 0.000 0.994 80 I CA -0.049 61.203 61.300 -0.079 0.000 1.158 80 I CB 1.691 39.657 38.000 -0.057 0.000 1.315 80 I HN 0.708 nan 8.210 nan 0.000 0.451 81 A N 7.243 129.914 122.820 -0.248 0.000 2.337 81 A HA 0.757 5.077 4.320 -0.001 0.000 0.329 81 A C -1.075 176.258 177.584 -0.419 0.000 1.146 81 A CA -0.538 51.178 52.037 -0.534 0.000 0.800 81 A CB 1.353 19.654 19.000 -1.164 0.000 1.220 81 A HN 0.735 nan 8.150 nan 0.000 0.472 82 L N 2.214 123.179 121.223 -0.430 0.000 2.280 82 L HA 0.403 4.742 4.340 -0.001 0.000 0.287 82 L C -0.916 175.803 176.870 -0.252 0.000 1.023 82 L CA -0.499 54.146 54.840 -0.324 0.000 0.819 82 L CB 1.071 42.874 42.059 -0.427 0.000 1.212 82 L HN 0.710 nan 8.230 nan 0.000 0.420 83 D N 3.919 124.285 120.400 -0.056 0.000 2.359 83 D HA 0.172 4.812 4.640 -0.001 0.000 0.230 83 D C -0.072 176.286 176.300 0.097 0.000 1.118 83 D CA -0.140 53.930 54.000 0.117 0.000 0.844 83 D CB 1.318 42.272 40.800 0.256 0.000 1.059 83 D HN 0.608 nan 8.370 nan 0.000 0.493 84 T N 0.986 115.574 114.554 0.058 0.000 2.788 84 T HA 0.205 4.554 4.350 -0.001 0.000 0.287 84 T C 1.424 176.204 174.700 0.134 0.000 1.007 84 T CA -0.419 61.715 62.100 0.056 0.000 1.005 84 T CB 1.654 70.543 68.868 0.035 0.000 1.012 84 T HN 0.275 nan 8.240 nan 0.000 0.530 85 K N 0.837 121.324 120.400 0.146 0.000 2.025 85 K HA 0.212 4.531 4.320 -0.001 0.000 0.207 85 K C 1.412 178.130 176.600 0.196 0.000 1.049 85 K CA 0.901 57.282 56.287 0.156 0.000 0.933 85 K CB -0.998 31.581 32.500 0.132 0.000 0.714 85 K HN 1.033 nan 8.250 nan 0.000 0.438 86 G N 1.379 110.279 108.800 0.167 0.000 2.877 86 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.279 86 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.279 86 G C -2.579 172.402 174.900 0.135 0.000 1.431 86 G CA -0.549 44.667 45.100 0.194 0.000 0.883 86 G HN 0.082 nan 8.290 nan 0.000 0.547 87 P HA 0.183 nan 4.420 nan 0.000 0.244 87 P C 0.075 177.191 177.300 -0.307 0.000 1.723 87 P CA 0.754 63.815 63.100 -0.066 0.000 1.110 87 P CB -0.533 31.134 31.700 -0.056 0.000 1.972 88 E N 2.019 122.092 120.200 -0.211 0.000 2.299 88 E HA 0.673 5.022 4.350 -0.001 0.000 0.260 88 E C -0.871 175.627 176.600 -0.171 0.000 0.944 88 E CA -1.245 54.962 56.400 -0.321 0.000 0.815 88 E CB 1.558 31.261 29.700 0.005 0.000 1.252 88 E HN 0.075 nan 8.360 nan 0.000 0.418 89 I N 0.905 121.385 120.570 -0.150 0.000 2.436 89 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 89 I C -0.200 175.931 176.117 0.023 0.000 1.010 89 I CA -1.041 60.224 61.300 -0.057 0.000 1.098 89 I CB 1.559 39.496 38.000 -0.104 0.000 1.266 89 I HN 0.343 nan 8.210 nan 0.000 0.434 90 R N 2.710 123.239 120.500 0.048 0.000 2.803 90 R HA 0.554 4.893 4.340 -0.001 0.000 0.276 90 R C -0.251 176.102 176.300 0.088 0.000 0.978 90 R CA -0.683 55.468 56.100 0.084 0.000 0.939 90 R CB 2.421 32.768 30.300 0.080 0.000 1.179 90 R HN 0.775 nan 8.270 nan 0.000 0.472 91 T N -1.645 112.997 114.554 0.147 0.000 2.788 91 T HA 0.432 4.782 4.350 -0.001 0.000 0.280 91 T C 0.901 175.688 174.700 0.145 0.000 0.984 91 T CA -0.345 61.865 62.100 0.184 0.000 0.972 91 T CB 1.159 70.196 68.868 0.282 0.000 1.039 91 T HN 0.553 nan 8.240 nan 0.000 0.530 92 G N -0.389 108.498 108.800 0.145 0.000 2.494 92 G HA2 0.460 4.419 3.960 -0.001 0.000 0.270 92 G HA3 0.460 4.419 3.960 -0.001 0.000 0.270 92 G C -0.502 174.274 174.900 -0.206 0.000 1.423 92 G CA -0.816 44.359 45.100 0.126 0.000 1.055 92 G HN 0.845 nan 8.290 nan 0.000 0.536 93 Q N -1.173 118.508 119.800 -0.198 0.000 2.221 93 Q HA 0.495 4.835 4.340 -0.001 0.000 0.242 93 Q C -1.398 174.352 176.000 -0.417 0.000 0.940 93 Q CA -0.146 55.533 55.803 -0.206 0.000 0.896 93 Q CB 1.769 30.480 28.738 -0.045 0.000 1.226 93 Q HN 0.364 nan 8.270 nan 0.000 0.463 94 F N -0.167 119.811 119.950 0.045 0.000 2.495 94 F HA 0.299 4.826 4.527 -0.001 0.000 0.327 94 F C -0.187 175.631 175.800 0.029 0.000 1.103 94 F CA -1.169 56.855 58.000 0.038 0.000 0.949 94 F CB 1.249 40.240 39.000 -0.015 0.000 1.142 94 F HN 0.153 nan 8.300 nan 0.000 0.457 95 V N 3.049 123.087 119.914 0.206 0.000 2.458 95 V HA 0.305 4.425 4.120 -0.001 0.000 0.287 95 V C 0.936 177.095 176.094 0.110 0.000 1.009 95 V CA 1.364 63.739 62.300 0.124 0.000 1.091 95 V CB -0.010 31.876 31.823 0.106 0.000 0.960 95 V HN 1.123 nan 8.190 nan 0.000 0.476 96 G N 3.363 112.207 108.800 0.074 0.000 2.213 96 G HA2 0.031 3.990 3.960 -0.001 0.000 0.236 96 G HA3 0.031 3.990 3.960 -0.001 0.000 0.236 96 G C 1.053 175.978 174.900 0.042 0.000 0.991 96 G CA 0.453 45.581 45.100 0.047 0.000 0.629 96 G HN 2.036 nan 8.290 nan 0.000 0.517 97 G N -0.081 108.765 108.800 0.078 0.000 2.850 97 G HA2 0.107 4.066 3.960 -0.001 0.000 0.207 97 G HA3 0.107 4.066 3.960 -0.001 0.000 0.207 97 G C 0.083 175.024 174.900 0.067 0.000 1.302 97 G CA 0.911 46.053 45.100 0.069 0.000 0.832 97 G HN 2.073 nan 8.290 nan 0.000 0.543 98 D N 0.451 120.837 120.400 -0.024 0.000 2.423 98 D HA 0.802 5.441 4.640 -0.001 0.000 0.235 98 D C -0.148 176.005 176.300 -0.244 0.000 1.011 98 D CA 0.018 53.910 54.000 -0.180 0.000 0.963 98 D CB 1.732 42.421 40.800 -0.185 0.000 1.349 98 D HN 1.207 nan 8.370 nan 0.000 0.508 99 A N 0.742 123.261 122.820 -0.501 0.000 2.356 99 A HA 0.568 4.887 4.320 -0.001 0.000 0.310 99 A C -0.857 176.529 177.584 -0.331 0.000 1.075 99 A CA -0.899 50.904 52.037 -0.389 0.000 0.746 99 A CB 1.446 20.137 19.000 -0.516 0.000 1.221 99 A HN 0.464 nan 8.150 nan 0.000 0.443 100 V N 4.410 124.210 119.914 -0.190 0.000 2.389 100 V HA 0.246 4.366 4.120 -0.001 0.000 0.264 100 V C -0.109 175.918 176.094 -0.111 0.000 1.049 100 V CA -0.110 62.098 62.300 -0.154 0.000 0.932 100 V CB 0.569 32.331 31.823 -0.101 0.000 1.011 100 V HN 0.814 nan 8.190 nan 0.000 0.475 101 M N 4.701 124.233 119.600 -0.112 0.000 2.113 101 M HA 0.510 4.989 4.480 -0.001 0.000 0.352 101 M C -0.089 176.198 176.300 -0.022 0.000 1.170 101 M CA -0.223 55.047 55.300 -0.049 0.000 1.053 101 M CB 0.832 33.413 32.600 -0.032 0.000 1.601 101 M HN 0.595 nan 8.290 nan 0.000 0.459 102 E N 1.600 121.793 120.200 -0.013 0.000 2.191 102 E HA 0.396 4.745 4.350 -0.001 0.000 0.274 102 E C -0.359 176.240 176.600 -0.003 0.000 0.948 102 E CA -0.857 55.538 56.400 -0.009 0.000 0.802 102 E CB 2.276 31.969 29.700 -0.011 0.000 1.137 102 E HN 0.418 nan 8.360 nan 0.000 0.397 103 R N 1.060 121.560 120.500 -0.001 0.000 2.502 103 R HA 0.034 4.374 4.340 -0.001 0.000 0.292 103 R C 0.703 177.000 176.300 -0.005 0.000 0.998 103 R CA 1.487 57.587 56.100 -0.001 0.000 1.056 103 R CB -0.089 30.211 30.300 -0.001 0.000 0.939 103 R HN 0.902 nan 8.270 nan 0.000 0.411 104 G N 2.091 110.887 108.800 -0.007 0.000 2.217 104 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.246 104 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.246 104 G C 0.126 175.013 174.900 -0.020 0.000 0.990 104 G CA 0.087 45.180 45.100 -0.012 0.000 0.627 104 G HN 0.921 nan 8.290 nan 0.000 0.522 105 A N -0.049 122.759 122.820 -0.021 0.000 2.386 105 A HA 0.678 4.997 4.320 -0.001 0.000 0.248 105 A C 0.667 178.213 177.584 -0.063 0.000 1.082 105 A CA 1.341 53.359 52.037 -0.032 0.000 0.789 105 A CB 0.590 19.578 19.000 -0.020 0.000 1.025 105 A HN 1.358 nan 8.150 nan 0.000 0.490 106 T N 0.145 114.639 114.554 -0.100 0.000 2.829 106 T HA 0.528 4.877 4.350 -0.001 0.000 0.282 106 T C -0.277 174.228 174.700 -0.325 0.000 0.990 106 T CA 0.019 61.997 62.100 -0.203 0.000 1.028 106 T CB -0.343 68.401 68.868 -0.206 0.000 0.951 106 T HN 1.502 nan 8.240 nan 0.000 0.460 107 C N 3.976 123.016 119.300 -0.434 0.000 3.080 107 C HA 0.872 5.331 4.460 -0.001 0.000 0.307 107 C C -1.780 172.806 174.990 -0.672 0.000 1.311 107 C CA -1.237 57.507 59.018 -0.457 0.000 1.533 107 C CB 0.270 27.966 27.740 -0.074 0.000 1.970 107 C HN 0.839 nan 8.230 nan 0.000 0.467 108 Y N 1.077 121.307 120.300 -0.117 0.000 2.350 108 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 108 Y C 0.293 175.965 175.900 -0.380 0.000 0.961 108 Y CA -0.913 57.063 58.100 -0.206 0.000 1.100 108 Y CB 1.789 40.145 38.460 -0.173 0.000 1.179 108 Y HN 0.812 nan 8.280 nan 0.000 0.454 109 V N -0.008 119.748 119.914 -0.265 0.000 2.417 109 V HA 0.811 4.930 4.120 -0.001 0.000 0.291 109 V C -0.307 175.646 176.094 -0.235 0.000 1.024 109 V CA -0.371 61.668 62.300 -0.434 0.000 0.861 109 V CB 1.302 32.848 31.823 -0.462 0.000 0.985 109 V HN 0.807 nan 8.190 nan 0.000 0.436 110 T N 2.430 116.860 114.554 -0.205 0.000 2.942 110 T HA 0.513 4.862 4.350 -0.001 0.000 0.289 110 T C 0.822 175.525 174.700 0.005 0.000 1.044 110 T CA 0.305 62.348 62.100 -0.095 0.000 1.023 110 T CB 1.997 70.770 68.868 -0.158 0.000 1.123 110 T HN 0.884 nan 8.240 nan 0.000 0.512 111 T N 1.444 116.035 114.554 0.062 0.000 3.086 111 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 111 T C 0.092 174.992 174.700 0.332 0.000 1.074 111 T CA -0.168 62.002 62.100 0.117 0.000 0.988 111 T CB -0.095 68.797 68.868 0.039 0.000 0.988 111 T HN 0.525 nan 8.240 nan 0.000 0.530 112 D N 2.330 122.926 120.400 0.326 0.000 2.325 112 D HA 0.201 4.840 4.640 -0.001 0.000 0.251 112 D C -1.794 174.604 176.300 0.163 0.000 1.196 112 D CA -2.387 51.780 54.000 0.279 0.000 0.866 112 D CB 1.580 42.569 40.800 0.315 0.000 1.101 112 D HN -0.028 nan 8.370 nan 0.000 0.476 113 P HA -0.035 nan 4.420 nan 0.000 0.231 113 P C 0.557 177.635 177.300 -0.369 0.000 1.158 113 P CA 0.509 63.323 63.100 -0.477 0.000 0.763 113 P CB 0.227 31.799 31.700 -0.213 0.000 0.805 114 A N -1.829 120.868 122.820 -0.205 0.000 2.167 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.214 114 A C 1.158 178.435 177.584 -0.513 0.000 1.151 114 A CA 0.786 52.622 52.037 -0.335 0.000 0.735 114 A CB -1.211 17.570 19.000 -0.366 0.000 0.802 114 A HN 0.153 nan 8.150 nan 0.000 0.467 115 F N -1.488 118.353 119.950 -0.182 0.000 2.654 115 F HA 0.380 4.906 4.527 -0.001 0.000 0.303 115 F C 1.937 177.653 175.800 -0.141 0.000 1.099 115 F CA 0.220 58.163 58.000 -0.096 0.000 1.270 115 F CB 0.276 39.285 39.000 0.014 0.000 1.024 115 F HN 0.188 nan 8.300 nan 0.000 0.548 116 A N 0.073 122.748 122.820 -0.242 0.000 2.167 116 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 116 A C 1.681 179.197 177.584 -0.112 0.000 1.151 116 A CA 1.641 53.520 52.037 -0.263 0.000 0.735 116 A CB -0.397 18.277 19.000 -0.543 0.000 0.802 116 A HN 0.405 nan 8.150 nan 0.000 0.467 117 D N -2.034 118.303 120.400 -0.104 0.000 2.520 117 D HA 0.083 4.722 4.640 -0.001 0.000 0.223 117 D C 0.228 176.504 176.300 -0.039 0.000 1.186 117 D CA 0.067 54.024 54.000 -0.072 0.000 0.821 117 D CB -0.092 40.660 40.800 -0.080 0.000 1.072 117 D HN 0.241 nan 8.370 nan 0.000 0.518 118 K N 1.070 121.462 120.400 -0.014 0.000 3.206 118 K HA 0.427 4.747 4.320 -0.001 0.000 0.180 118 K C -0.050 176.644 176.600 0.157 0.000 1.088 118 K CA -0.394 55.922 56.287 0.048 0.000 0.872 118 K CB 1.628 34.127 32.500 -0.001 0.000 0.976 118 K HN 0.070 nan 8.250 nan 0.000 0.564 119 G N 0.650 109.514 108.800 0.105 0.000 2.389 119 G HA2 0.461 4.420 3.960 -0.001 0.000 0.317 119 G HA3 0.461 4.420 3.960 -0.001 0.000 0.317 119 G C 0.082 175.190 174.900 0.347 0.000 1.137 119 G CA -0.111 45.094 45.100 0.175 0.000 0.870 119 G HN 0.235 nan 8.290 nan 0.000 0.496 120 T N -1.930 112.890 114.554 0.444 0.000 2.669 120 T HA 0.403 4.752 4.350 -0.001 0.000 0.283 120 T C 1.325 176.263 174.700 0.397 0.000 1.019 120 T CA -0.447 61.881 62.100 0.379 0.000 1.039 120 T CB 1.581 70.594 68.868 0.241 0.000 1.374 120 T HN 0.525 nan 8.240 nan 0.000 0.523 121 K N 0.157 120.687 120.400 0.216 0.000 2.211 121 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 121 K C 0.936 177.663 176.600 0.211 0.000 1.050 121 K CA 1.536 57.916 56.287 0.155 0.000 0.945 121 K CB -0.216 32.318 32.500 0.058 0.000 0.732 121 K HN 0.430 nan 8.250 nan 0.000 0.451 122 D N 0.586 121.111 120.400 0.209 0.000 2.277 122 D HA 0.033 4.672 4.640 -0.001 0.000 0.209 122 D C 0.031 176.471 176.300 0.233 0.000 0.970 122 D CA 0.736 54.841 54.000 0.175 0.000 0.874 122 D CB 0.493 41.398 40.800 0.175 0.000 0.982 122 D HN 0.142 nan 8.370 nan 0.000 0.504 123 K N 0.153 120.721 120.400 0.280 0.000 2.581 123 K HA 0.327 4.646 4.320 -0.001 0.000 0.249 123 K C -1.591 175.182 176.600 0.289 0.000 0.966 123 K CA -0.526 55.876 56.287 0.192 0.000 0.811 123 K CB 1.379 33.930 32.500 0.085 0.000 1.223 123 K HN -0.112 nan 8.250 nan 0.000 0.438 124 F N 1.046 121.062 119.950 0.111 0.000 2.754 124 F HA 0.561 5.088 4.527 -0.001 0.000 0.320 124 F C -1.817 174.044 175.800 0.103 0.000 1.156 124 F CA -1.267 56.790 58.000 0.096 0.000 0.950 124 F CB 0.679 39.746 39.000 0.111 0.000 1.388 124 F HN 0.372 nan 8.300 nan 0.000 0.485 125 Y N 1.809 122.227 120.300 0.197 0.000 2.387 125 Y HA 0.787 5.337 4.550 -0.001 0.000 0.336 125 Y C -1.313 174.686 175.900 0.166 0.000 1.067 125 Y CA -1.702 56.456 58.100 0.097 0.000 1.114 125 Y CB 1.366 39.891 38.460 0.107 0.000 1.208 125 Y HN 0.612 nan 8.280 nan 0.000 0.458 126 I N 5.650 125.833 120.570 -0.646 0.000 2.466 126 I HA 0.197 4.366 4.170 -0.001 0.000 0.289 126 I C -0.256 175.346 176.117 -0.857 0.000 1.026 126 I CA -0.694 60.296 61.300 -0.517 0.000 1.078 126 I CB 2.020 39.926 38.000 -0.156 0.000 1.249 126 I HN 0.740 nan 8.210 nan 0.000 0.429 127 D N 4.515 124.565 120.400 -0.582 0.000 2.347 127 D HA -0.181 4.458 4.640 -0.001 0.000 0.215 127 D C 0.415 176.698 176.300 -0.028 0.000 0.976 127 D CA 0.541 54.359 54.000 -0.303 0.000 0.884 127 D CB -0.058 40.764 40.800 0.036 0.000 0.915 127 D HN 0.316 nan 8.370 nan 0.000 0.526 128 Y N 1.794 122.011 120.300 -0.139 0.000 2.425 128 Y HA 0.090 4.639 4.550 -0.001 0.000 0.331 128 Y C 1.330 177.198 175.900 -0.052 0.000 1.157 128 Y CA -0.197 57.861 58.100 -0.069 0.000 1.372 128 Y CB 0.927 39.352 38.460 -0.060 0.000 1.253 128 Y HN -0.234 nan 8.280 nan 0.000 0.536 129 Q N 2.939 122.376 119.800 -0.604 0.000 1.937 129 Q HA -0.104 4.235 4.340 -0.001 0.000 0.198 129 Q C 0.798 176.535 176.000 -0.440 0.000 0.977 129 Q CA 1.510 57.068 55.803 -0.409 0.000 0.836 129 Q CB -0.559 28.004 28.738 -0.291 0.000 0.899 129 Q HN 0.831 nan 8.270 nan 0.000 0.437 130 N N 2.308 120.631 118.700 -0.628 0.000 2.843 130 N HA -0.005 4.734 4.740 -0.001 0.000 0.284 130 N C 1.348 176.753 175.510 -0.175 0.000 1.274 130 N CA -0.000 52.858 53.050 -0.320 0.000 1.045 130 N CB -0.123 38.241 38.487 -0.205 0.000 1.370 130 N HN 0.306 nan 8.380 nan 0.000 0.525 131 L N -2.298 118.862 121.223 -0.105 0.000 2.156 131 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 131 L C 1.601 178.536 176.870 0.109 0.000 1.095 131 L CA 0.895 55.843 54.840 0.179 0.000 0.770 131 L CB -0.465 41.735 42.059 0.235 0.000 0.914 131 L HN -0.027 nan 8.230 nan 0.000 0.439 132 S N 0.378 116.118 115.700 0.066 0.000 2.447 132 S HA -0.039 4.430 4.470 -0.001 0.000 0.233 132 S C 1.690 176.363 174.600 0.121 0.000 1.006 132 S CA 1.212 59.492 58.200 0.134 0.000 0.957 132 S CB -0.187 63.087 63.200 0.125 0.000 0.773 132 S HN 0.511 nan 8.310 nan 0.000 0.507 133 K N 0.476 120.908 120.400 0.052 0.000 2.404 133 K HA 0.206 4.525 4.320 -0.001 0.000 0.194 133 K C 1.095 177.731 176.600 0.060 0.000 1.023 133 K CA 0.173 56.479 56.287 0.032 0.000 1.094 133 K CB 0.344 32.843 32.500 -0.002 0.000 0.841 133 K HN 0.182 nan 8.250 nan 0.000 0.523 134 V N 0.848 120.819 119.914 0.095 0.000 2.599 134 V HA -0.023 4.096 4.120 -0.001 0.000 0.237 134 V C 0.891 177.034 176.094 0.082 0.000 1.081 134 V CA 0.219 62.580 62.300 0.102 0.000 1.107 134 V CB 0.734 32.654 31.823 0.162 0.000 0.808 134 V HN 0.092 nan 8.190 nan 0.000 0.486 135 V N -0.027 119.938 119.914 0.086 0.000 2.785 135 V HA 0.569 4.688 4.120 -0.001 0.000 0.300 135 V C -0.171 175.957 176.094 0.056 0.000 1.062 135 V CA -0.573 61.758 62.300 0.053 0.000 1.029 135 V CB 1.015 32.855 31.823 0.029 0.000 1.024 135 V HN 0.378 nan 8.190 nan 0.000 0.477 136 R N 2.289 122.800 120.500 0.018 0.000 2.912 136 R HA 0.548 4.887 4.340 -0.001 0.000 0.262 136 R C -2.860 173.410 176.300 -0.051 0.000 1.057 136 R CA -2.201 53.916 56.100 0.027 0.000 0.981 136 R CB 2.036 32.356 30.300 0.034 0.000 1.201 136 R HN 0.486 nan 8.270 nan 0.000 0.484 137 P HA 0.030 nan 4.420 nan 0.000 0.261 137 P C 0.329 177.565 177.300 -0.106 0.000 1.203 137 P CA 0.997 64.043 63.100 -0.089 0.000 0.767 137 P CB 0.423 32.096 31.700 -0.045 0.000 0.785 138 G N 2.545 111.246 108.800 -0.165 0.000 2.218 138 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 138 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 138 G C 0.141 174.813 174.900 -0.381 0.000 0.994 138 G CA -0.516 44.447 45.100 -0.228 0.000 0.637 138 G HN 0.550 nan 8.290 nan 0.000 0.505 139 N N -0.276 118.243 118.700 -0.302 0.000 2.493 139 N HA 0.578 5.317 4.740 -0.001 0.000 0.275 139 N C -0.759 174.518 175.510 -0.389 0.000 1.186 139 N CA -0.452 52.410 53.050 -0.314 0.000 0.978 139 N CB 0.555 38.979 38.487 -0.106 0.000 1.184 139 N HN 0.189 nan 8.380 nan 0.000 0.487 140 Y N 0.824 121.071 120.300 -0.088 0.000 2.323 140 Y HA 0.402 4.952 4.550 -0.001 0.000 0.331 140 Y C 0.164 175.906 175.900 -0.265 0.000 1.092 140 Y CA -0.555 57.392 58.100 -0.255 0.000 1.150 140 Y CB 0.654 38.836 38.460 -0.465 0.000 1.200 140 Y HN 0.205 nan 8.280 nan 0.000 0.472 141 I N 4.031 124.536 120.570 -0.108 0.000 2.354 141 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 141 I C -1.108 174.939 176.117 -0.117 0.000 0.989 141 I CA -0.916 60.367 61.300 -0.027 0.000 1.188 141 I CB 0.825 38.845 38.000 0.034 0.000 1.342 141 I HN 0.465 nan 8.210 nan 0.000 0.457 142 Y N 6.335 126.696 120.300 0.102 0.000 2.326 142 Y HA 0.516 5.065 4.550 -0.001 0.000 0.337 142 Y C 0.103 176.062 175.900 0.099 0.000 1.023 142 Y CA -0.755 57.396 58.100 0.085 0.000 1.143 142 Y CB 0.988 39.484 38.460 0.060 0.000 1.183 142 Y HN 0.236 nan 8.280 nan 0.000 0.485 143 I N 2.609 123.308 120.570 0.216 0.000 2.569 143 I HA 0.205 4.374 4.170 -0.001 0.000 0.296 143 I C -0.277 175.940 176.117 0.168 0.000 1.028 143 I CA -1.024 60.389 61.300 0.190 0.000 1.082 143 I CB 1.619 39.725 38.000 0.177 0.000 1.264 143 I HN 0.668 nan 8.210 nan 0.000 0.429 144 D N 4.453 124.954 120.400 0.167 0.000 2.828 144 D HA -0.199 4.440 4.640 -0.001 0.000 0.241 144 D C -0.088 176.286 176.300 0.123 0.000 1.142 144 D CA 0.776 54.872 54.000 0.159 0.000 0.755 144 D CB -0.746 40.175 40.800 0.201 0.000 1.014 144 D HN 0.728 nan 8.370 nan 0.000 0.420 145 D N -0.158 120.318 120.400 0.126 0.000 2.751 145 D HA -0.165 4.474 4.640 -0.001 0.000 0.233 145 D C 1.292 177.637 176.300 0.075 0.000 1.149 145 D CA 2.381 56.437 54.000 0.093 0.000 0.682 145 D CB -1.415 39.426 40.800 0.070 0.000 1.068 145 D HN 1.110 nan 8.370 nan 0.000 0.429 146 G N -0.932 107.944 108.800 0.126 0.000 2.162 146 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.260 146 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.260 146 G C 1.243 176.193 174.900 0.083 0.000 0.976 146 G CA 0.456 45.659 45.100 0.172 0.000 0.655 146 G HN 0.542 nan 8.290 nan 0.000 0.533 147 I N -0.841 119.728 120.570 -0.002 0.000 2.353 147 I HA 0.123 4.292 4.170 -0.001 0.000 0.248 147 I C 1.307 177.329 176.117 -0.158 0.000 1.119 147 I CA 0.810 62.017 61.300 -0.155 0.000 1.417 147 I CB -0.016 37.769 38.000 -0.359 0.000 1.078 147 I HN 0.281 nan 8.210 nan 0.000 0.421 148 L N 0.873 122.075 121.223 -0.035 0.000 2.329 148 L HA 0.578 4.917 4.340 -0.001 0.000 0.279 148 L C -0.791 176.095 176.870 0.027 0.000 1.014 148 L CA -0.228 54.626 54.840 0.023 0.000 0.814 148 L CB 1.498 43.631 42.059 0.124 0.000 1.257 148 L HN -0.095 nan 8.230 nan 0.000 0.424 149 I N 5.585 126.142 120.570 -0.021 0.000 2.509 149 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 149 I C -1.067 175.039 176.117 -0.018 0.000 1.020 149 I CA -0.605 60.639 61.300 -0.094 0.000 1.088 149 I CB 1.912 39.779 38.000 -0.222 0.000 1.267 149 I HN 0.477 nan 8.210 nan 0.000 0.430 150 L N 5.849 127.066 121.223 -0.010 0.000 2.333 150 L HA 0.496 4.835 4.340 -0.001 0.000 0.280 150 L C -0.398 176.468 176.870 -0.006 0.000 1.004 150 L CA -0.560 54.287 54.840 0.012 0.000 0.820 150 L CB 1.697 43.777 42.059 0.034 0.000 1.247 150 L HN 0.564 nan 8.230 nan 0.000 0.416 151 Q N 2.335 122.126 119.800 -0.014 0.000 2.274 151 Q HA 0.399 4.738 4.340 -0.001 0.000 0.256 151 Q C -0.857 175.061 176.000 -0.136 0.000 0.927 151 Q CA -0.700 55.036 55.803 -0.112 0.000 0.939 151 Q CB 1.768 30.427 28.738 -0.132 0.000 1.201 151 Q HN 0.502 nan 8.270 nan 0.000 0.426 152 V N 4.452 124.265 119.914 -0.168 0.000 2.655 152 V HA -0.063 4.057 4.120 -0.001 0.000 0.300 152 V C 0.584 176.583 176.094 -0.159 0.000 1.044 152 V CA 0.228 62.429 62.300 -0.164 0.000 1.095 152 V CB 1.162 32.880 31.823 -0.175 0.000 0.952 152 V HN 0.932 nan 8.190 nan 0.000 0.485 153 Q N 2.644 122.357 119.800 -0.145 0.000 2.606 153 Q HA 0.232 4.572 4.340 -0.001 0.000 0.215 153 Q C 0.592 176.530 176.000 -0.103 0.000 0.908 153 Q CA 0.921 56.658 55.803 -0.109 0.000 0.908 153 Q CB 0.844 29.532 28.738 -0.083 0.000 1.120 153 Q HN 1.029 nan 8.270 nan 0.000 0.628 154 S N -1.132 114.496 115.700 -0.120 0.000 2.588 154 S HA 0.434 4.903 4.470 -0.001 0.000 0.269 154 S C -1.311 173.192 174.600 -0.161 0.000 1.157 154 S CA -1.023 57.119 58.200 -0.096 0.000 0.824 154 S CB 0.702 63.898 63.200 -0.006 0.000 1.126 154 S HN 0.231 nan 8.310 nan 0.000 0.464 155 H N 1.465 120.532 119.070 -0.006 0.000 2.604 155 H HA 0.343 4.898 4.556 -0.001 0.000 0.306 155 H C 0.588 175.909 175.328 -0.011 0.000 1.075 155 H CA -0.369 55.673 56.048 -0.010 0.000 1.357 155 H CB 1.103 30.855 29.762 -0.017 0.000 1.426 155 H HN 0.681 nan 8.280 nan 0.000 0.470 156 E N 2.168 122.410 120.200 0.071 0.000 2.016 156 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 156 E C 0.722 177.328 176.600 0.010 0.000 0.985 156 E CA 1.139 57.547 56.400 0.013 0.000 0.802 156 E CB 0.431 30.096 29.700 -0.058 0.000 0.762 156 E HN 0.787 nan 8.360 nan 0.000 0.448 157 D N -1.373 119.035 120.400 0.014 0.000 3.225 157 D HA 0.062 4.702 4.640 -0.001 0.000 0.294 157 D C 0.498 176.811 176.300 0.020 0.000 1.306 157 D CA -0.405 53.599 54.000 0.006 0.000 1.019 157 D CB 0.405 41.195 40.800 -0.016 0.000 1.344 157 D HN -0.262 nan 8.370 nan 0.000 0.615 158 E N -0.777 119.424 120.200 0.001 0.000 2.516 158 E HA -0.035 4.314 4.350 -0.001 0.000 0.199 158 E C 1.070 177.675 176.600 0.009 0.000 1.069 158 E CA 1.290 57.687 56.400 -0.005 0.000 0.876 158 E CB 0.094 29.785 29.700 -0.014 0.000 0.843 158 E HN 0.374 nan 8.360 nan 0.000 0.530 159 Q N -2.010 117.798 119.800 0.014 0.000 2.237 159 Q HA 0.172 4.511 4.340 -0.001 0.000 0.254 159 Q C -0.270 175.728 176.000 -0.005 0.000 0.771 159 Q CA 0.229 56.039 55.803 0.011 0.000 0.958 159 Q CB 1.297 30.046 28.738 0.019 0.000 1.202 159 Q HN 0.011 nan 8.270 nan 0.000 0.492 160 T N 1.703 116.247 114.554 -0.018 0.000 2.907 160 T HA 0.617 4.966 4.350 -0.001 0.000 0.284 160 T C -0.451 174.240 174.700 -0.015 0.000 1.004 160 T CA -0.305 61.765 62.100 -0.050 0.000 1.063 160 T CB 1.134 69.938 68.868 -0.107 0.000 0.992 160 T HN 0.026 nan 8.240 nan 0.000 0.483 161 L N 1.606 122.808 121.223 -0.035 0.000 2.381 161 L HA 0.524 4.863 4.340 -0.001 0.000 0.268 161 L C 0.148 177.028 176.870 0.015 0.000 0.997 161 L CA -0.945 53.853 54.840 -0.070 0.000 0.818 161 L CB 2.153 44.122 42.059 -0.150 0.000 1.310 161 L HN 0.610 nan 8.230 nan 0.000 0.416 162 E N 1.552 121.761 120.200 0.015 0.000 2.229 162 E HA 0.395 4.745 4.350 -0.001 0.000 0.283 162 E C -1.432 175.094 176.600 -0.123 0.000 1.030 162 E CA -0.384 56.029 56.400 0.021 0.000 0.836 162 E CB 1.229 30.981 29.700 0.086 0.000 1.068 162 E HN 0.590 nan 8.360 nan 0.000 0.401 163 C N 2.597 121.773 119.300 -0.206 0.000 2.779 163 C HA 0.575 5.034 4.460 -0.001 0.000 0.314 163 C C -0.409 174.485 174.990 -0.161 0.000 1.231 163 C CA -0.604 58.315 59.018 -0.166 0.000 1.652 163 C CB 1.978 29.633 27.740 -0.141 0.000 2.198 163 C HN 0.712 nan 8.230 nan 0.000 0.483 164 T N 1.338 115.830 114.554 -0.102 0.000 2.829 164 T HA 0.467 4.816 4.350 -0.001 0.000 0.280 164 T C -0.470 174.209 174.700 -0.035 0.000 0.999 164 T CA -0.393 61.663 62.100 -0.073 0.000 0.983 164 T CB 1.258 70.093 68.868 -0.054 0.000 0.968 164 T HN 0.427 nan 8.240 nan 0.000 0.446 165 V N 3.938 123.837 119.914 -0.025 0.000 2.427 165 V HA 0.174 4.293 4.120 -0.001 0.000 0.268 165 V C 1.763 177.860 176.094 0.005 0.000 1.046 165 V CA -0.066 62.236 62.300 0.003 0.000 0.970 165 V CB 0.450 32.278 31.823 0.008 0.000 1.001 165 V HN 1.188 nan 8.190 nan 0.000 0.476 166 T N 1.172 115.734 114.554 0.013 0.000 3.067 166 T HA 0.102 4.451 4.350 -0.001 0.000 0.257 166 T C 0.476 175.176 174.700 0.001 0.000 1.105 166 T CA 0.423 62.531 62.100 0.013 0.000 1.104 166 T CB -0.320 68.565 68.868 0.028 0.000 0.925 166 T HN 0.805 nan 8.240 nan 0.000 0.498 167 N N -0.697 118.005 118.700 0.003 0.000 2.484 167 N HA 0.435 5.175 4.740 -0.001 0.000 0.269 167 N C -1.711 173.812 175.510 0.022 0.000 1.237 167 N CA -0.889 52.163 53.050 0.003 0.000 0.838 167 N CB 1.542 40.021 38.487 -0.014 0.000 1.593 167 N HN -0.118 nan 8.380 nan 0.000 0.485 168 S N 0.497 116.211 115.700 0.024 0.000 2.474 168 S HA 0.296 4.766 4.470 -0.001 0.000 0.276 168 S C -1.114 173.547 174.600 0.101 0.000 1.227 168 S CA -0.061 58.161 58.200 0.037 0.000 1.050 168 S CB -0.445 62.763 63.200 0.013 0.000 0.939 168 S HN 0.656 nan 8.310 nan 0.000 0.490 169 H N 1.026 120.064 119.070 -0.052 0.000 3.123 169 H HA 0.301 4.856 4.556 -0.001 0.000 0.346 169 H C -1.049 174.221 175.328 -0.096 0.000 1.138 169 H CA -0.357 55.653 56.048 -0.064 0.000 1.273 169 H CB 0.840 30.573 29.762 -0.048 0.000 1.926 169 H HN 0.463 nan 8.280 nan 0.000 0.524 170 T N 6.189 120.405 114.554 -0.564 0.000 2.780 170 T HA 0.434 4.783 4.350 -0.001 0.000 0.294 170 T C 0.404 174.679 174.700 -0.710 0.000 0.949 170 T CA -0.444 61.348 62.100 -0.514 0.000 1.074 170 T CB -0.328 68.333 68.868 -0.346 0.000 0.910 170 T HN 0.477 nan 8.240 nan 0.000 0.501 171 I N 0.014 120.257 120.570 -0.545 0.000 2.474 171 I HA 0.721 4.890 4.170 -0.001 0.000 0.294 171 I C 0.096 175.920 176.117 -0.488 0.000 1.005 171 I CA -0.729 60.284 61.300 -0.479 0.000 1.113 171 I CB 1.899 39.635 38.000 -0.440 0.000 1.289 171 I HN 0.345 nan 8.210 nan 0.000 0.436 172 S N 3.054 118.608 115.700 -0.244 0.000 2.694 172 S HA 0.248 4.718 4.470 -0.001 0.000 0.278 172 S C -0.319 174.349 174.600 0.113 0.000 1.152 172 S CA -0.628 57.510 58.200 -0.103 0.000 1.010 172 S CB 0.518 63.695 63.200 -0.038 0.000 1.104 172 S HN 0.671 nan 8.310 nan 0.000 0.547 173 D N 2.123 122.664 120.400 0.235 0.000 2.472 173 D HA 0.027 4.667 4.640 -0.001 0.000 0.237 173 D C 0.202 176.678 176.300 0.293 0.000 1.141 173 D CA 0.444 54.646 54.000 0.336 0.000 0.875 173 D CB 0.146 41.057 40.800 0.186 0.000 1.192 173 D HN 0.580 nan 8.370 nan 0.000 0.450 174 R N 0.057 120.719 120.500 0.270 0.000 2.837 174 R HA -0.245 4.094 4.340 -0.001 0.000 0.264 174 R C -0.870 175.590 176.300 0.267 0.000 0.906 174 R CA 0.412 56.650 56.100 0.229 0.000 0.711 174 R CB -1.186 29.215 30.300 0.169 0.000 1.701 174 R HN 0.155 nan 8.270 nan 0.000 0.514 175 R N 1.668 122.320 120.500 0.253 0.000 2.441 175 R HA 0.358 4.698 4.340 -0.001 0.000 0.284 175 R C 0.840 177.259 176.300 0.198 0.000 1.070 175 R CA -0.153 56.079 56.100 0.220 0.000 1.047 175 R CB 1.141 31.549 30.300 0.180 0.000 1.016 175 R HN 0.597 nan 8.270 nan 0.000 0.477 176 G N 0.953 109.871 108.800 0.196 0.000 2.343 176 G HA2 0.321 4.281 3.960 -0.001 0.000 0.254 176 G HA3 0.321 4.281 3.960 -0.001 0.000 0.254 176 G C -0.791 174.212 174.900 0.171 0.000 1.277 176 G CA -0.284 44.925 45.100 0.181 0.000 0.909 176 G HN 0.410 nan 8.290 nan 0.000 0.502 177 V N 3.580 123.579 119.914 0.143 0.000 2.448 177 V HA 0.572 4.691 4.120 -0.001 0.000 0.295 177 V C -0.632 175.518 176.094 0.093 0.000 1.025 177 V CA -1.219 61.166 62.300 0.141 0.000 0.859 177 V CB 1.385 33.294 31.823 0.144 0.000 0.988 177 V HN 0.737 nan 8.190 nan 0.000 0.431 178 N N 6.809 125.591 118.700 0.137 0.000 2.284 178 N HA 0.502 5.241 4.740 -0.001 0.000 0.300 178 N C -1.617 173.966 175.510 0.122 0.000 1.047 178 N CA -0.654 52.440 53.050 0.074 0.000 0.821 178 N CB 2.146 40.658 38.487 0.041 0.000 1.337 178 N HN 0.453 nan 8.380 nan 0.000 0.482 179 L N 3.472 124.714 121.223 0.031 0.000 2.457 179 L HA 0.375 4.714 4.340 -0.001 0.000 0.252 179 L C -2.285 174.593 176.870 0.013 0.000 1.132 179 L CA -1.717 53.170 54.840 0.079 0.000 0.938 179 L CB 0.245 42.326 42.059 0.036 0.000 1.246 179 L HN 0.267 nan 8.230 nan 0.000 0.476 180 P HA 0.259 nan 4.420 nan 0.000 0.271 180 P C 0.936 178.232 177.300 -0.006 0.000 1.216 180 P CA 0.595 63.665 63.100 -0.050 0.000 0.771 180 P CB 1.566 33.184 31.700 -0.137 0.000 0.864 181 G N 1.682 110.462 108.800 -0.032 0.000 2.225 181 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 181 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 181 G C 0.103 174.987 174.900 -0.026 0.000 0.988 181 G CA 0.010 45.087 45.100 -0.037 0.000 0.625 181 G HN 0.679 nan 8.290 nan 0.000 0.527 182 C N 1.209 120.500 119.300 -0.015 0.000 2.388 182 C HA 0.591 5.050 4.460 -0.001 0.000 0.362 182 C C 0.293 175.261 174.990 -0.037 0.000 1.266 182 C CA -0.728 58.282 59.018 -0.013 0.000 2.028 182 C CB 1.240 28.982 27.740 0.002 0.000 2.440 182 C HN 0.440 nan 8.230 nan 0.000 0.547 183 D N 2.320 122.705 120.400 -0.024 0.000 2.441 183 D HA 0.304 4.943 4.640 -0.001 0.000 0.221 183 D C 0.079 176.364 176.300 -0.025 0.000 1.156 183 D CA 0.005 53.989 54.000 -0.028 0.000 0.896 183 D CB 0.740 41.532 40.800 -0.013 0.000 1.028 183 D HN 0.451 nan 8.370 nan 0.000 0.509 184 V N 1.140 121.003 119.914 -0.085 0.000 2.686 184 V HA 0.277 4.396 4.120 -0.001 0.000 0.295 184 V C 0.642 176.713 176.094 -0.037 0.000 1.055 184 V CA -0.578 61.636 62.300 -0.144 0.000 1.050 184 V CB 1.609 33.207 31.823 -0.374 0.000 0.984 184 V HN 0.253 nan 8.190 nan 0.000 0.482 185 D N 3.821 124.274 120.400 0.089 0.000 2.973 185 D HA 0.381 5.020 4.640 -0.001 0.000 0.263 185 D C -0.406 175.963 176.300 0.114 0.000 1.266 185 D CA -0.029 54.034 54.000 0.104 0.000 0.975 185 D CB -0.235 40.641 40.800 0.126 0.000 1.032 185 D HN 0.636 nan 8.370 nan 0.000 0.510 186 L N 2.154 123.403 121.223 0.042 0.000 2.317 186 L HA 0.488 4.827 4.340 -0.001 0.000 0.281 186 L C -1.754 175.130 176.870 0.024 0.000 1.024 186 L CA -1.775 53.088 54.840 0.039 0.000 0.810 186 L CB 1.621 43.664 42.059 -0.026 0.000 1.240 186 L HN 0.051 nan 8.230 nan 0.000 0.427 187 P HA 0.066 nan 4.420 nan 0.000 0.269 187 P C 0.278 177.599 177.300 0.035 0.000 1.209 187 P CA -0.288 62.833 63.100 0.035 0.000 0.776 187 P CB 1.178 32.901 31.700 0.039 0.000 0.876 188 A N 3.005 125.847 122.820 0.036 0.000 1.873 188 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 188 A C 1.071 178.685 177.584 0.050 0.000 1.193 188 A CA 1.961 54.024 52.037 0.043 0.000 0.629 188 A CB -0.813 18.210 19.000 0.038 0.000 0.826 188 A HN 0.489 nan 8.150 nan 0.000 0.447 189 V N 0.665 120.606 119.914 0.045 0.000 2.483 189 V HA 0.565 4.685 4.120 -0.001 0.000 0.297 189 V C 0.055 176.177 176.094 0.046 0.000 1.027 189 V CA -0.152 62.177 62.300 0.047 0.000 0.855 189 V CB 1.538 33.386 31.823 0.041 0.000 0.995 189 V HN 0.726 nan 8.190 nan 0.000 0.424 190 S N 5.824 121.556 115.700 0.052 0.000 2.686 190 S HA 0.712 5.181 4.470 -0.001 0.000 0.270 190 S C 1.475 176.106 174.600 0.053 0.000 1.194 190 S CA 0.025 58.256 58.200 0.052 0.000 0.990 190 S CB 1.597 64.831 63.200 0.058 0.000 1.029 190 S HN 1.620 nan 8.310 nan 0.000 0.560 191 A N 0.939 123.789 122.820 0.050 0.000 1.883 191 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 191 A C 2.159 179.778 177.584 0.059 0.000 1.186 191 A CA 2.008 54.074 52.037 0.049 0.000 0.624 191 A CB -1.108 17.918 19.000 0.042 0.000 0.822 191 A HN 0.913 nan 8.150 nan 0.000 0.444 192 K N -0.642 119.797 120.400 0.065 0.000 2.148 192 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 192 K C 1.371 178.033 176.600 0.103 0.000 1.050 192 K CA 1.445 57.781 56.287 0.082 0.000 0.942 192 K CB -0.131 32.417 32.500 0.081 0.000 0.724 192 K HN 0.400 nan 8.250 nan 0.000 0.446 193 D N 0.385 120.836 120.400 0.085 0.000 2.123 193 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 193 D C 1.904 178.242 176.300 0.063 0.000 0.992 193 D CA 1.163 55.206 54.000 0.073 0.000 0.833 193 D CB -0.004 40.833 40.800 0.062 0.000 0.954 193 D HN 0.236 nan 8.370 nan 0.000 0.455 194 R N 0.278 120.816 120.500 0.064 0.000 2.092 194 R HA -0.046 4.294 4.340 -0.001 0.000 0.231 194 R C 2.412 178.763 176.300 0.086 0.000 1.119 194 R CA 0.530 56.666 56.100 0.060 0.000 0.970 194 R CB -0.308 30.024 30.300 0.052 0.000 0.864 194 R HN 0.098 nan 8.270 nan 0.000 0.440 195 V N 1.616 121.599 119.914 0.115 0.000 2.343 195 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 195 V C 1.527 177.783 176.094 0.271 0.000 1.051 195 V CA 1.931 64.339 62.300 0.181 0.000 1.036 195 V CB -0.406 31.510 31.823 0.155 0.000 0.654 195 V HN 0.236 nan 8.190 nan 0.000 0.451 196 D N 0.101 120.636 120.400 0.225 0.000 2.117 196 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 196 D C 2.153 178.440 176.300 -0.022 0.000 0.982 196 D CA 1.089 55.171 54.000 0.137 0.000 0.828 196 D CB -0.293 40.542 40.800 0.058 0.000 0.967 196 D HN 0.319 nan 8.370 nan 0.000 0.464 197 L N 0.344 121.557 121.223 -0.016 0.000 2.083 197 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 197 L C 2.484 179.346 176.870 -0.013 0.000 1.083 197 L CA 0.998 55.811 54.840 -0.044 0.000 0.752 197 L CB -0.264 41.783 42.059 -0.019 0.000 0.899 197 L HN 0.013 nan 8.230 nan 0.000 0.433 198 Q N -0.038 119.790 119.800 0.048 0.000 2.079 198 Q HA -0.231 4.108 4.340 -0.001 0.000 0.200 198 Q C 2.038 178.076 176.000 0.064 0.000 0.974 198 Q CA 1.661 57.498 55.803 0.057 0.000 0.840 198 Q CB -0.427 28.365 28.738 0.090 0.000 0.898 198 Q HN 0.396 nan 8.270 nan 0.000 0.430 199 F N 0.139 120.060 119.950 -0.048 0.000 2.091 199 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 199 F C 1.866 177.592 175.800 -0.123 0.000 1.103 199 F CA 2.213 60.150 58.000 -0.106 0.000 1.228 199 F CB -0.829 37.976 39.000 -0.325 0.000 0.984 199 F HN 0.179 nan 8.300 nan 0.000 0.477 200 G N -0.086 108.617 108.800 -0.161 0.000 2.446 200 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 200 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 200 G C 1.766 176.534 174.900 -0.221 0.000 1.168 200 G CA 1.272 46.221 45.100 -0.250 0.000 0.771 200 G HN 0.368 nan 8.290 nan 0.000 0.551 201 V N 0.786 120.612 119.914 -0.146 0.000 2.295 201 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 201 V C 2.688 178.704 176.094 -0.131 0.000 1.049 201 V CA 2.326 64.560 62.300 -0.110 0.000 1.024 201 V CB -0.595 31.192 31.823 -0.062 0.000 0.648 201 V HN 0.480 nan 8.190 nan 0.000 0.447 202 E N -0.386 119.724 120.200 -0.149 0.000 2.118 202 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 202 E C 2.103 178.570 176.600 -0.221 0.000 0.992 202 E CA 1.099 57.407 56.400 -0.154 0.000 0.804 202 E CB -0.076 29.550 29.700 -0.124 0.000 0.741 202 E HN 0.532 nan 8.360 nan 0.000 0.458 203 Q N -0.878 118.709 119.800 -0.354 0.000 2.319 203 Q HA 0.104 4.444 4.340 -0.001 0.000 0.202 203 Q C 0.723 176.586 176.000 -0.228 0.000 0.896 203 Q CA 0.616 56.205 55.803 -0.357 0.000 0.942 203 Q CB 1.357 29.718 28.738 -0.627 0.000 1.083 203 Q HN 0.359 nan 8.270 nan 0.000 0.510 204 G N 1.823 110.510 108.800 -0.187 0.000 2.272 204 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.280 204 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.280 204 G C 0.383 175.206 174.900 -0.128 0.000 1.067 204 G CA 0.355 45.376 45.100 -0.133 0.000 0.902 204 G HN 0.321 nan 8.290 nan 0.000 0.500 205 V N -2.911 116.914 119.914 -0.149 0.000 2.963 205 V HA 0.415 4.535 4.120 -0.001 0.000 0.306 205 V C 1.132 177.156 176.094 -0.116 0.000 1.077 205 V CA 0.623 62.841 62.300 -0.137 0.000 1.124 205 V CB 1.129 32.852 31.823 -0.167 0.000 0.987 205 V HN 0.209 nan 8.190 nan 0.000 0.487 206 D N 2.584 122.917 120.400 -0.112 0.000 2.301 206 D HA 0.167 4.806 4.640 -0.001 0.000 0.206 206 D C 0.650 176.902 176.300 -0.081 0.000 0.979 206 D CA 1.368 55.318 54.000 -0.083 0.000 0.874 206 D CB 0.495 41.255 40.800 -0.066 0.000 0.968 206 D HN 0.822 nan 8.370 nan 0.000 0.510 207 M N -0.655 118.867 119.600 -0.130 0.000 2.534 207 M HA 0.390 4.869 4.480 -0.001 0.000 0.280 207 M C -1.980 174.196 176.300 -0.207 0.000 1.217 207 M CA -0.835 54.395 55.300 -0.117 0.000 0.893 207 M CB 2.702 35.271 32.600 -0.052 0.000 1.730 207 M HN -0.407 nan 8.290 nan 0.000 0.483 208 I N 3.040 123.549 120.570 -0.101 0.000 2.339 208 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 208 I C -1.151 175.031 176.117 0.109 0.000 0.994 208 I CA -0.413 60.833 61.300 -0.090 0.000 1.191 208 I CB 1.138 39.110 38.000 -0.048 0.000 1.343 208 I HN 0.604 nan 8.210 nan 0.000 0.458 209 F N 4.977 124.906 119.950 -0.036 0.000 2.423 209 F HA 0.382 4.908 4.527 -0.001 0.000 0.356 209 F C 0.934 176.719 175.800 -0.025 0.000 1.170 209 F CA -1.393 56.593 58.000 -0.024 0.000 1.163 209 F CB 0.290 39.284 39.000 -0.009 0.000 1.318 209 F HN 0.450 nan 8.300 nan 0.000 0.569 210 A N 2.974 125.889 122.820 0.159 0.000 2.310 210 A HA 0.494 4.813 4.320 -0.001 0.000 0.300 210 A C 0.508 178.127 177.584 0.058 0.000 1.269 210 A CA -0.329 51.760 52.037 0.086 0.000 0.909 210 A CB -0.080 18.959 19.000 0.064 0.000 1.144 210 A HN 0.556 nan 8.150 nan 0.000 0.540 211 S N 1.361 117.103 115.700 0.071 0.000 2.576 211 S HA 0.421 4.890 4.470 -0.001 0.000 0.276 211 S C -0.032 174.638 174.600 0.118 0.000 1.339 211 S CA -0.058 58.154 58.200 0.020 0.000 1.039 211 S CB -0.281 62.978 63.200 0.097 0.000 0.902 211 S HN 0.739 nan 8.310 nan 0.000 0.516 212 F N 0.038 120.002 119.950 0.022 0.000 3.027 212 F HA -0.160 4.366 4.527 -0.001 0.000 0.276 212 F C 0.125 175.933 175.800 0.014 0.000 0.967 212 F CA -0.163 57.845 58.000 0.014 0.000 0.929 212 F CB -1.492 37.515 39.000 0.012 0.000 0.873 212 F HN 0.373 nan 8.300 nan 0.000 0.787 213 I N 1.925 122.558 120.570 0.105 0.000 2.452 213 I HA 0.077 4.247 4.170 -0.001 0.000 0.287 213 I C 1.567 177.728 176.117 0.072 0.000 1.079 213 I CA 0.413 61.759 61.300 0.077 0.000 1.387 213 I CB 1.065 39.088 38.000 0.038 0.000 1.404 213 I HN 0.467 nan 8.210 nan 0.000 0.522 214 R N 3.776 124.321 120.500 0.074 0.000 2.394 214 R HA 0.213 4.552 4.340 -0.001 0.000 0.220 214 R C 0.144 176.472 176.300 0.046 0.000 0.887 214 R CA -0.102 56.038 56.100 0.067 0.000 1.034 214 R CB 0.584 30.932 30.300 0.080 0.000 1.179 214 R HN 0.581 nan 8.270 nan 0.000 0.561 215 S N -1.303 114.421 115.700 0.039 0.000 2.570 215 S HA 0.602 5.071 4.470 -0.001 0.000 0.270 215 S C 0.511 175.125 174.600 0.024 0.000 1.149 215 S CA -0.412 57.805 58.200 0.029 0.000 0.837 215 S CB 1.845 65.063 63.200 0.029 0.000 1.124 215 S HN 0.089 nan 8.310 nan 0.000 0.465 216 A N 0.912 123.743 122.820 0.017 0.000 1.972 216 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 216 A C 1.940 179.534 177.584 0.016 0.000 1.169 216 A CA 1.844 53.889 52.037 0.014 0.000 0.635 216 A CB -1.063 17.942 19.000 0.009 0.000 0.810 216 A HN 0.978 nan 8.150 nan 0.000 0.446 217 E N -0.445 119.766 120.200 0.018 0.000 2.051 217 E HA -0.293 4.056 4.350 -0.001 0.000 0.192 217 E C 2.197 178.811 176.600 0.022 0.000 0.991 217 E CA 1.409 57.820 56.400 0.018 0.000 0.799 217 E CB -0.234 29.477 29.700 0.019 0.000 0.748 217 E HN 0.758 nan 8.360 nan 0.000 0.449 218 Q N 0.223 120.039 119.800 0.027 0.000 2.112 218 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 218 Q C 2.210 178.228 176.000 0.030 0.000 0.987 218 Q CA 2.140 57.963 55.803 0.033 0.000 0.858 218 Q CB 0.036 28.799 28.738 0.042 0.000 0.905 218 Q HN 0.255 nan 8.270 nan 0.000 0.420 219 V N 0.182 120.112 119.914 0.027 0.000 2.295 219 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 219 V C 2.323 178.428 176.094 0.019 0.000 1.049 219 V CA 1.888 64.201 62.300 0.023 0.000 1.024 219 V CB -1.360 30.475 31.823 0.019 0.000 0.648 219 V HN 0.628 nan 8.190 nan 0.000 0.447 220 G N -0.160 108.650 108.800 0.017 0.000 2.440 220 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 220 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 220 G C 1.232 176.142 174.900 0.016 0.000 1.154 220 G CA 1.135 46.244 45.100 0.015 0.000 0.767 220 G HN 0.503 nan 8.290 nan 0.000 0.552 221 D N 0.178 120.590 120.400 0.020 0.000 2.123 221 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 221 D C 2.783 179.096 176.300 0.021 0.000 0.992 221 D CA 0.852 54.865 54.000 0.021 0.000 0.833 221 D CB -0.486 40.330 40.800 0.026 0.000 0.954 221 D HN 0.222 nan 8.370 nan 0.000 0.455 222 V N 0.676 120.603 119.914 0.022 0.000 2.295 222 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 222 V C 2.553 178.653 176.094 0.011 0.000 1.049 222 V CA 1.692 64.003 62.300 0.018 0.000 1.024 222 V CB -0.450 31.386 31.823 0.021 0.000 0.648 222 V HN 0.102 nan 8.190 nan 0.000 0.447 223 R N 0.113 120.620 120.500 0.012 0.000 2.091 223 R HA -0.226 4.113 4.340 -0.001 0.000 0.238 223 R C 2.345 178.649 176.300 0.007 0.000 1.136 223 R CA 1.841 57.945 56.100 0.008 0.000 0.959 223 R CB -0.182 30.123 30.300 0.009 0.000 0.856 223 R HN 0.342 nan 8.270 nan 0.000 0.437 224 K N -0.169 120.238 120.400 0.010 0.000 2.057 224 K HA -0.033 4.287 4.320 -0.001 0.000 0.207 224 K C 1.748 178.355 176.600 0.011 0.000 1.049 224 K CA 1.540 57.834 56.287 0.011 0.000 0.931 224 K CB -0.139 32.369 32.500 0.013 0.000 0.714 224 K HN 0.294 nan 8.250 nan 0.000 0.440 225 A N 0.063 122.890 122.820 0.012 0.000 2.014 225 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 225 A C 2.000 179.588 177.584 0.007 0.000 1.163 225 A CA 0.969 53.014 52.037 0.013 0.000 0.652 225 A CB -0.434 18.576 19.000 0.018 0.000 0.808 225 A HN 0.246 nan 8.150 nan 0.000 0.449 226 L N -1.174 120.049 121.223 0.000 0.000 2.072 226 L HA 0.158 4.497 4.340 -0.001 0.000 0.205 226 L C 1.629 178.496 176.870 -0.006 0.000 1.079 226 L CA 0.699 55.534 54.840 -0.009 0.000 0.752 226 L CB -0.950 41.100 42.059 -0.015 0.000 0.906 226 L HN 0.631 nan 8.230 nan 0.000 0.436 227 G N -0.704 108.096 108.800 -0.000 0.000 2.782 227 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 227 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 227 G C -2.073 172.827 174.900 -0.001 0.000 1.372 227 G CA -0.293 44.808 45.100 0.002 0.000 0.862 227 G HN 0.057 nan 8.290 nan 0.000 0.547 228 P HA -0.074 nan 4.420 nan 0.000 0.216 228 P C 1.961 179.259 177.300 -0.003 0.000 1.153 228 P CA 1.801 64.901 63.100 0.001 0.000 0.858 228 P CB 0.046 31.748 31.700 0.003 0.000 0.789 229 K N -0.774 119.623 120.400 -0.006 0.000 2.147 229 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 229 K C 1.704 178.293 176.600 -0.018 0.000 1.049 229 K CA 1.580 57.860 56.287 -0.012 0.000 0.936 229 K CB -0.874 31.617 32.500 -0.014 0.000 0.722 229 K HN 0.176 nan 8.250 nan 0.000 0.446 230 G N 1.196 109.985 108.800 -0.018 0.000 3.820 230 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.293 230 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.293 230 G C 1.000 175.891 174.900 -0.016 0.000 1.152 230 G CA -0.428 44.658 45.100 -0.024 0.000 0.921 230 G HN 0.292 nan 8.290 nan 0.000 0.544 231 R N -0.760 119.735 120.500 -0.009 0.000 2.235 231 R HA 0.058 4.397 4.340 -0.001 0.000 0.213 231 R C 0.315 176.614 176.300 -0.001 0.000 1.059 231 R CA 1.076 57.175 56.100 -0.002 0.000 0.997 231 R CB 0.088 30.389 30.300 0.002 0.000 0.884 231 R HN 0.008 nan 8.270 nan 0.000 0.462 232 D N 0.749 121.146 120.400 -0.005 0.000 2.379 232 D HA 0.207 4.846 4.640 -0.001 0.000 0.208 232 D C 0.342 176.637 176.300 -0.009 0.000 1.065 232 D CA 0.008 54.007 54.000 -0.002 0.000 0.848 232 D CB 0.336 41.136 40.800 0.000 0.000 0.949 232 D HN 0.201 nan 8.370 nan 0.000 0.509 233 I N 1.641 122.200 120.570 -0.018 0.000 2.533 233 I HA 0.003 4.173 4.170 -0.001 0.000 0.284 233 I C 0.799 176.909 176.117 -0.012 0.000 1.109 233 I CA 0.061 61.345 61.300 -0.027 0.000 1.412 233 I CB 0.526 38.498 38.000 -0.045 0.000 1.396 233 I HN -0.306 nan 8.210 nan 0.000 0.543 234 M N 6.933 126.530 119.600 -0.004 0.000 2.233 234 M HA 0.358 4.837 4.480 -0.001 0.000 0.350 234 M C -0.432 175.885 176.300 0.028 0.000 1.176 234 M CA 0.028 55.339 55.300 0.018 0.000 1.150 234 M CB 0.895 33.516 32.600 0.035 0.000 1.530 234 M HN 0.400 nan 8.290 nan 0.000 0.459 235 I N 4.285 124.878 120.570 0.039 0.000 2.359 235 I HA 0.273 4.442 4.170 -0.001 0.000 0.284 235 I C -0.632 175.529 176.117 0.074 0.000 1.018 235 I CA -0.547 60.784 61.300 0.051 0.000 1.173 235 I CB 0.736 38.755 38.000 0.032 0.000 1.326 235 I HN 0.449 nan 8.210 nan 0.000 0.462 236 I N 5.491 126.141 120.570 0.134 0.000 2.301 236 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 236 I C 0.163 176.318 176.117 0.063 0.000 1.046 236 I CA -0.451 60.916 61.300 0.112 0.000 1.282 236 I CB 0.765 38.878 38.000 0.189 0.000 1.409 236 I HN 0.524 nan 8.210 nan 0.000 0.484 237 C N 6.651 125.958 119.300 0.012 0.000 2.499 237 C HA 0.247 4.706 4.460 -0.001 0.000 0.386 237 C C 0.955 175.914 174.990 -0.052 0.000 1.293 237 C CA -0.815 58.200 59.018 -0.005 0.000 1.884 237 C CB -0.431 27.308 27.740 -0.001 0.000 2.509 237 C HN 0.597 nan 8.230 nan 0.000 0.566 238 K N 3.714 124.075 120.400 -0.065 0.000 2.267 238 K HA 0.417 4.736 4.320 -0.001 0.000 0.282 238 K C -0.432 176.092 176.600 -0.125 0.000 1.078 238 K CA -0.205 56.006 56.287 -0.126 0.000 0.903 238 K CB 0.535 32.938 32.500 -0.161 0.000 1.111 238 K HN 0.486 nan 8.250 nan 0.000 0.475 239 I N 4.453 124.955 120.570 -0.114 0.000 2.301 239 I HA 0.038 4.207 4.170 -0.001 0.000 0.292 239 I C 0.839 176.886 176.117 -0.117 0.000 1.046 239 I CA 0.208 61.456 61.300 -0.088 0.000 1.282 239 I CB 0.392 38.354 38.000 -0.064 0.000 1.409 239 I HN 0.806 nan 8.210 nan 0.000 0.484 240 E N 4.540 124.670 120.200 -0.117 0.000 2.933 240 E HA 0.144 4.493 4.350 -0.001 0.000 0.175 240 E C -0.543 176.077 176.600 0.032 0.000 0.932 240 E CA -0.508 55.808 56.400 -0.140 0.000 1.340 240 E CB 0.313 29.771 29.700 -0.403 0.000 1.025 240 E HN 0.614 nan 8.360 nan 0.000 0.461 241 N N -0.439 118.314 118.700 0.089 0.000 2.972 241 N HA 0.075 4.814 4.740 -0.001 0.000 0.262 241 N C 0.457 176.030 175.510 0.105 0.000 1.478 241 N CA -0.711 52.429 53.050 0.151 0.000 0.841 241 N CB 0.493 39.123 38.487 0.239 0.000 1.512 241 N HN -0.067 nan 8.380 nan 0.000 0.548 242 H N -0.122 118.966 119.070 0.031 0.000 2.290 242 H HA -0.089 4.467 4.556 -0.001 0.000 0.298 242 H C 0.937 176.274 175.328 0.015 0.000 1.087 242 H CA 2.508 58.563 56.048 0.013 0.000 1.291 242 H CB 0.331 30.097 29.762 0.007 0.000 1.369 242 H HN 0.651 nan 8.280 nan 0.000 0.492 243 Q N -0.615 119.287 119.800 0.171 0.000 2.079 243 Q HA -0.079 4.261 4.340 -0.001 0.000 0.200 243 Q C 2.601 178.622 176.000 0.035 0.000 0.974 243 Q CA 0.924 56.793 55.803 0.109 0.000 0.840 243 Q CB -0.220 28.584 28.738 0.109 0.000 0.898 243 Q HN 0.537 nan 8.270 nan 0.000 0.430 244 G N 0.499 109.321 108.800 0.036 0.000 2.469 244 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 244 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 244 G C 1.501 176.387 174.900 -0.024 0.000 1.150 244 G CA 1.197 46.304 45.100 0.011 0.000 0.763 244 G HN 0.227 nan 8.290 nan 0.000 0.561 245 V N 0.165 120.045 119.914 -0.056 0.000 2.307 245 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 245 V C 2.707 178.751 176.094 -0.083 0.000 1.045 245 V CA 2.161 64.412 62.300 -0.083 0.000 1.024 245 V CB -0.740 31.007 31.823 -0.126 0.000 0.651 245 V HN 0.429 nan 8.190 nan 0.000 0.449 246 Q N 0.489 120.228 119.800 -0.103 0.000 2.077 246 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 246 Q C 1.222 177.204 176.000 -0.029 0.000 0.989 246 Q CA 1.796 57.557 55.803 -0.069 0.000 0.853 246 Q CB -0.069 28.646 28.738 -0.037 0.000 0.907 246 Q HN 0.621 nan 8.270 nan 0.000 0.418 247 N N 0.518 119.210 118.700 -0.014 0.000 2.327 247 N HA 0.004 4.743 4.740 -0.001 0.000 0.231 247 N C 0.939 176.443 175.510 -0.010 0.000 1.130 247 N CA 0.029 53.076 53.050 -0.005 0.000 0.845 247 N CB 0.321 38.814 38.487 0.009 0.000 1.073 247 N HN 0.244 nan 8.380 nan 0.000 0.496 248 I N 1.365 121.923 120.570 -0.020 0.000 2.151 248 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 248 I C 1.383 177.490 176.117 -0.016 0.000 1.080 248 I CA 1.721 63.008 61.300 -0.021 0.000 1.339 248 I CB 0.007 37.989 38.000 -0.030 0.000 1.039 248 I HN 0.013 nan 8.210 nan 0.000 0.409 249 D N 0.004 120.394 120.400 -0.015 0.000 2.084 249 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 249 D C 2.487 178.781 176.300 -0.010 0.000 0.990 249 D CA 1.995 55.986 54.000 -0.014 0.000 0.826 249 D CB -0.516 40.275 40.800 -0.014 0.000 0.971 249 D HN 0.513 nan 8.370 nan 0.000 0.453 250 S N 0.240 115.936 115.700 -0.007 0.000 2.399 250 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 250 S C 2.291 176.890 174.600 -0.001 0.000 1.022 250 S CA 0.562 58.760 58.200 -0.004 0.000 0.983 250 S CB -0.587 62.612 63.200 -0.001 0.000 0.803 250 S HN 0.243 nan 8.310 nan 0.000 0.480 251 I N 1.443 122.012 120.570 -0.001 0.000 2.202 251 I HA -0.121 4.048 4.170 -0.001 0.000 0.242 251 I C 2.438 178.554 176.117 -0.002 0.000 1.091 251 I CA 1.282 62.582 61.300 0.000 0.000 1.368 251 I CB -0.388 37.611 38.000 -0.001 0.000 1.058 251 I HN 0.247 nan 8.210 nan 0.000 0.410 252 I N 0.585 121.151 120.570 -0.007 0.000 2.163 252 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 252 I C 2.624 178.738 176.117 -0.004 0.000 1.085 252 I CA 1.541 62.837 61.300 -0.007 0.000 1.347 252 I CB -0.341 37.653 38.000 -0.011 0.000 1.044 252 I HN 0.256 nan 8.210 nan 0.000 0.408 253 E N 1.179 121.376 120.200 -0.006 0.000 2.097 253 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 253 E C 2.012 178.611 176.600 -0.001 0.000 1.000 253 E CA 1.683 58.080 56.400 -0.005 0.000 0.804 253 E CB -0.028 29.667 29.700 -0.008 0.000 0.740 253 E HN 0.344 nan 8.360 nan 0.000 0.454 254 E N 0.330 120.531 120.200 0.001 0.000 2.122 254 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 254 E C 1.125 177.730 176.600 0.008 0.000 0.977 254 E CA 0.779 57.182 56.400 0.005 0.000 0.820 254 E CB -0.349 29.355 29.700 0.007 0.000 0.770 254 E HN 0.339 nan 8.360 nan 0.000 0.462 255 S N 0.679 116.383 115.700 0.008 0.000 2.641 255 S HA 0.107 4.576 4.470 -0.001 0.000 0.261 255 S C 0.635 175.243 174.600 0.013 0.000 1.257 255 S CA -0.413 57.794 58.200 0.012 0.000 0.983 255 S CB 0.973 64.178 63.200 0.009 0.000 0.990 255 S HN -0.112 nan 8.310 nan 0.000 0.572 256 D N -0.065 120.347 120.400 0.020 0.000 2.407 256 D HA 0.350 4.990 4.640 -0.001 0.000 0.208 256 D C 0.712 177.025 176.300 0.022 0.000 1.083 256 D CA 0.721 54.735 54.000 0.022 0.000 0.844 256 D CB 0.682 41.500 40.800 0.030 0.000 0.967 256 D HN 0.803 nan 8.370 nan 0.000 0.506 257 G N 0.289 109.099 108.800 0.016 0.000 2.325 257 G HA2 0.328 4.287 3.960 -0.001 0.000 0.297 257 G HA3 0.328 4.287 3.960 -0.001 0.000 0.297 257 G C -1.919 172.973 174.900 -0.013 0.000 1.448 257 G CA -0.713 44.390 45.100 0.004 0.000 0.838 257 G HN -0.083 nan 8.290 nan 0.000 0.579 258 I N 0.759 121.307 120.570 -0.037 0.000 2.608 258 I HA 0.559 4.728 4.170 -0.001 0.000 0.295 258 I C -0.117 175.935 176.117 -0.109 0.000 1.049 258 I CA -0.814 60.449 61.300 -0.061 0.000 1.063 258 I CB 1.905 39.876 38.000 -0.047 0.000 1.248 258 I HN 0.640 nan 8.210 nan 0.000 0.424 259 M N 5.861 125.372 119.600 -0.148 0.000 2.167 259 M HA 0.382 4.861 4.480 -0.001 0.000 0.333 259 M C -1.049 175.163 176.300 -0.145 0.000 1.030 259 M CA -0.747 54.434 55.300 -0.198 0.000 0.963 259 M CB 1.494 33.901 32.600 -0.321 0.000 1.589 259 M HN 0.269 nan 8.290 nan 0.000 0.431 260 V N 5.393 125.235 119.914 -0.119 0.000 2.242 260 V HA 0.125 4.244 4.120 -0.001 0.000 0.242 260 V C 0.810 176.839 176.094 -0.108 0.000 1.240 260 V CA -0.236 62.006 62.300 -0.096 0.000 1.211 260 V CB -0.637 31.145 31.823 -0.068 0.000 1.338 260 V HN 0.863 nan 8.190 nan 0.000 0.499 261 A N 5.553 128.296 122.820 -0.129 0.000 2.981 261 A HA 0.242 4.561 4.320 -0.001 0.000 0.280 261 A C 1.582 179.101 177.584 -0.108 0.000 1.743 261 A CA -0.259 51.694 52.037 -0.139 0.000 1.430 261 A CB -0.446 18.434 19.000 -0.199 0.000 1.085 261 A HN 0.810 nan 8.150 nan 0.000 0.597 262 R N 1.372 121.826 120.500 -0.077 0.000 2.152 262 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 262 R C 2.240 178.515 176.300 -0.042 0.000 1.117 262 R CA 1.129 57.197 56.100 -0.054 0.000 0.981 262 R CB -0.130 30.145 30.300 -0.041 0.000 0.870 262 R HN 0.688 nan 8.270 nan 0.000 0.451 263 G N 1.764 110.541 108.800 -0.038 0.000 2.587 263 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 263 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 263 G C 0.997 175.893 174.900 -0.006 0.000 1.240 263 G CA 1.037 46.130 45.100 -0.012 0.000 0.794 263 G HN 0.228 nan 8.290 nan 0.000 0.580 264 D N 0.050 120.436 120.400 -0.024 0.000 2.264 264 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 264 D C 2.434 178.737 176.300 0.005 0.000 0.966 264 D CA 0.132 54.142 54.000 0.017 0.000 0.864 264 D CB 0.113 40.898 40.800 -0.025 0.000 0.933 264 D HN 0.194 nan 8.370 nan 0.000 0.499 265 L N 0.716 121.915 121.223 -0.039 0.000 2.093 265 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 265 L C 2.301 179.153 176.870 -0.030 0.000 1.085 265 L CA 1.158 55.978 54.840 -0.033 0.000 0.755 265 L CB -0.379 41.649 42.059 -0.053 0.000 0.904 265 L HN 0.025 nan 8.230 nan 0.000 0.435 266 G N -1.318 107.462 108.800 -0.033 0.000 2.509 266 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.218 266 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.218 266 G C 1.371 176.233 174.900 -0.064 0.000 1.124 266 G CA 0.843 45.920 45.100 -0.039 0.000 0.776 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N -0.312 119.555 119.914 -0.080 0.000 2.672 267 V HA 0.107 4.226 4.120 -0.001 0.000 0.242 267 V C 2.316 178.278 176.094 -0.220 0.000 1.059 267 V CA 1.343 63.531 62.300 -0.187 0.000 1.081 267 V CB 0.001 31.728 31.823 -0.159 0.000 0.752 267 V HN 0.243 nan 8.190 nan 0.000 0.472 268 E N -0.325 119.819 120.200 -0.093 0.000 2.216 268 E HA 0.081 4.430 4.350 -0.001 0.000 0.192 268 E C 0.189 176.781 176.600 -0.014 0.000 0.988 268 E CA 0.508 56.883 56.400 -0.043 0.000 0.834 268 E CB 0.250 29.982 29.700 0.053 0.000 0.772 268 E HN 0.498 nan 8.360 nan 0.000 0.479 269 I N 0.362 120.920 120.570 -0.019 0.000 2.569 269 I HA 0.278 4.447 4.170 -0.001 0.000 0.296 269 I C -2.446 173.655 176.117 -0.027 0.000 1.028 269 I CA -2.945 58.354 61.300 -0.002 0.000 1.082 269 I CB 1.970 39.967 38.000 -0.006 0.000 1.264 269 I HN -0.208 nan 8.210 nan 0.000 0.429 270 P HA -0.023 nan 4.420 nan 0.000 0.260 270 P C 0.287 177.573 177.300 -0.024 0.000 1.172 270 P CA 0.270 63.357 63.100 -0.021 0.000 0.760 270 P CB 0.562 32.258 31.700 -0.006 0.000 0.773 271 A N 5.407 128.210 122.820 -0.028 0.000 1.940 271 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 271 A C 1.863 179.436 177.584 -0.020 0.000 1.190 271 A CA 2.027 54.048 52.037 -0.025 0.000 0.647 271 A CB -0.917 18.069 19.000 -0.023 0.000 0.821 271 A HN 0.667 nan 8.150 nan 0.000 0.457 272 E N -0.123 120.068 120.200 -0.016 0.000 2.347 272 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 272 E C 1.167 177.759 176.600 -0.015 0.000 1.008 272 E CA 1.001 57.393 56.400 -0.013 0.000 0.852 272 E CB -0.297 29.397 29.700 -0.010 0.000 0.783 272 E HN 0.567 nan 8.360 nan 0.000 0.505 273 K N 0.988 121.378 120.400 -0.017 0.000 2.432 273 K HA 0.064 4.383 4.320 -0.001 0.000 0.196 273 K C 2.142 178.726 176.600 -0.026 0.000 1.038 273 K CA 0.463 56.738 56.287 -0.021 0.000 0.986 273 K CB 0.141 32.629 32.500 -0.021 0.000 0.782 273 K HN 0.052 nan 8.250 nan 0.000 0.485 274 V N 1.145 121.044 119.914 -0.025 0.000 2.343 274 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 274 V C 2.437 178.516 176.094 -0.024 0.000 1.051 274 V CA 1.348 63.632 62.300 -0.028 0.000 1.036 274 V CB -0.508 31.298 31.823 -0.027 0.000 0.654 274 V HN -0.024 nan 8.190 nan 0.000 0.451 275 V N 0.112 120.015 119.914 -0.018 0.000 2.317 275 V HA -0.272 3.847 4.120 -0.001 0.000 0.251 275 V C 2.372 178.457 176.094 -0.014 0.000 1.065 275 V CA 2.322 64.615 62.300 -0.012 0.000 1.049 275 V CB -0.504 31.314 31.823 -0.008 0.000 0.651 275 V HN 0.454 nan 8.190 nan 0.000 0.450 276 V N -0.145 119.757 119.914 -0.019 0.000 2.346 276 V HA -0.119 4.000 4.120 -0.001 0.000 0.244 276 V C 2.665 178.743 176.094 -0.027 0.000 1.037 276 V CA 1.521 63.808 62.300 -0.022 0.000 1.029 276 V CB -1.229 30.580 31.823 -0.024 0.000 0.663 276 V HN 0.526 nan 8.190 nan 0.000 0.454 277 A N -0.282 122.519 122.820 -0.032 0.000 1.903 277 A HA -0.378 3.941 4.320 -0.001 0.000 0.219 277 A C 2.290 179.855 177.584 -0.033 0.000 1.191 277 A CA 2.581 54.595 52.037 -0.039 0.000 0.638 277 A CB -0.695 18.278 19.000 -0.045 0.000 0.823 277 A HN 0.603 nan 8.150 nan 0.000 0.451 278 Q N -0.427 119.357 119.800 -0.027 0.000 2.096 278 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 278 Q C 2.049 178.041 176.000 -0.013 0.000 0.982 278 Q CA 1.958 57.748 55.803 -0.022 0.000 0.850 278 Q CB -0.137 28.591 28.738 -0.016 0.000 0.901 278 Q HN 0.716 nan 8.270 nan 0.000 0.422 279 K N 0.008 120.401 120.400 -0.012 0.000 2.057 279 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 279 K C 2.075 178.666 176.600 -0.015 0.000 1.049 279 K CA 1.407 57.688 56.287 -0.010 0.000 0.931 279 K CB -0.103 32.388 32.500 -0.015 0.000 0.714 279 K HN 0.280 nan 8.250 nan 0.000 0.440 280 I N 1.137 121.694 120.570 -0.021 0.000 2.163 280 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 280 I C 2.193 178.298 176.117 -0.020 0.000 1.081 280 I CA 1.169 62.454 61.300 -0.024 0.000 1.353 280 I CB -0.244 37.738 38.000 -0.030 0.000 1.054 280 I HN 0.103 nan 8.210 nan 0.000 0.407 281 L N 0.275 121.484 121.223 -0.023 0.000 2.046 281 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 281 L C 2.543 179.406 176.870 -0.012 0.000 1.077 281 L CA 1.561 56.387 54.840 -0.023 0.000 0.747 281 L CB -0.676 41.363 42.059 -0.033 0.000 0.896 281 L HN 0.259 nan 8.230 nan 0.000 0.432 282 I N -0.458 120.111 120.570 -0.003 0.000 2.252 282 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 282 I C 2.663 178.802 176.117 0.036 0.000 1.102 282 I CA 1.108 62.419 61.300 0.018 0.000 1.385 282 I CB -0.194 37.825 38.000 0.032 0.000 1.064 282 I HN 0.146 nan 8.210 nan 0.000 0.414 283 S N 0.385 116.098 115.700 0.022 0.000 2.383 283 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 283 S C 1.956 176.564 174.600 0.013 0.000 1.026 283 S CA 1.160 59.372 58.200 0.020 0.000 0.981 283 S CB -0.117 63.075 63.200 -0.013 0.000 0.818 283 S HN 0.341 nan 8.310 nan 0.000 0.472 284 K N 0.222 120.622 120.400 0.000 0.000 2.097 284 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 284 K C 2.260 178.858 176.600 -0.003 0.000 1.050 284 K CA 1.157 57.441 56.287 -0.005 0.000 0.938 284 K CB -0.270 32.223 32.500 -0.013 0.000 0.718 284 K HN 0.349 nan 8.250 nan 0.000 0.442 285 C N 0.865 120.166 119.300 0.001 0.000 2.466 285 C HA -0.046 4.413 4.460 -0.001 0.000 0.278 285 C C 2.181 177.172 174.990 0.002 0.000 1.288 285 C CA 0.678 59.696 59.018 -0.001 0.000 1.722 285 C CB -1.175 26.563 27.740 -0.003 0.000 2.017 285 C HN 0.545 nan 8.230 nan 0.000 0.488 286 N N 0.756 119.473 118.700 0.029 0.000 2.069 286 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 286 N C 1.546 177.057 175.510 0.001 0.000 1.031 286 N CA 1.469 54.545 53.050 0.044 0.000 0.852 286 N CB -0.224 38.371 38.487 0.180 0.000 1.018 286 N HN 0.272 nan 8.380 nan 0.000 0.423 287 V N 1.097 121.015 119.914 0.007 0.000 2.392 287 V HA -0.207 3.912 4.120 -0.001 0.000 0.249 287 V C 2.101 178.175 176.094 -0.033 0.000 1.059 287 V CA 1.921 64.210 62.300 -0.018 0.000 1.051 287 V CB -0.728 31.091 31.823 -0.006 0.000 0.658 287 V HN 0.410 nan 8.190 nan 0.000 0.455 288 A N -0.733 122.073 122.820 -0.023 0.000 2.208 288 A HA 0.380 4.699 4.320 -0.001 0.000 0.209 288 A C 1.888 179.454 177.584 -0.029 0.000 1.161 288 A CA 0.909 52.934 52.037 -0.021 0.000 0.782 288 A CB -0.513 18.480 19.000 -0.013 0.000 0.816 288 A HN 1.261 nan 8.150 nan 0.000 0.477 289 G N -0.382 108.388 108.800 -0.049 0.000 2.246 289 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.273 289 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.273 289 G C 0.002 174.885 174.900 -0.028 0.000 1.055 289 G CA 0.754 45.819 45.100 -0.059 0.000 0.851 289 G HN 0.593 nan 8.290 nan 0.000 0.500 290 K N 0.185 120.573 120.400 -0.019 0.000 2.203 290 K HA 0.528 4.848 4.320 -0.001 0.000 0.251 290 K C -2.471 174.123 176.600 -0.009 0.000 0.944 290 K CA -2.307 53.975 56.287 -0.008 0.000 0.829 290 K CB 2.073 34.570 32.500 -0.004 0.000 1.125 290 K HN -0.047 nan 8.250 nan 0.000 0.430 291 P HA 0.004 nan 4.420 nan 0.000 0.269 291 P C -1.190 176.102 177.300 -0.013 0.000 1.209 291 P CA -0.355 62.744 63.100 -0.003 0.000 0.776 291 P CB 0.695 32.404 31.700 0.013 0.000 0.876 292 V N 4.417 124.320 119.914 -0.019 0.000 2.808 292 V HA 0.527 4.647 4.120 -0.001 0.000 0.308 292 V C -1.121 174.946 176.094 -0.046 0.000 1.099 292 V CA -0.801 61.479 62.300 -0.034 0.000 0.920 292 V CB 1.618 33.430 31.823 -0.019 0.000 1.014 292 V HN 0.291 nan 8.190 nan 0.000 0.425 293 I N 6.065 126.585 120.570 -0.084 0.000 2.406 293 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 293 I C -0.204 175.856 176.117 -0.095 0.000 0.999 293 I CA -0.380 60.857 61.300 -0.104 0.000 1.124 293 I CB 1.652 39.534 38.000 -0.197 0.000 1.289 293 I HN 0.639 nan 8.210 nan 0.000 0.441 294 C N 6.426 125.687 119.300 -0.066 0.000 2.347 294 C HA 0.862 5.321 4.460 -0.001 0.000 0.353 294 C C 0.463 175.414 174.990 -0.064 0.000 1.273 294 C CA -0.063 58.920 59.018 -0.058 0.000 1.861 294 C CB -0.580 27.140 27.740 -0.034 0.000 2.420 294 C HN 0.871 nan 8.230 nan 0.000 0.542 295 A N 4.413 127.190 122.820 -0.070 0.000 2.515 295 A HA 0.914 5.234 4.320 -0.001 0.000 0.296 295 A C -0.173 177.384 177.584 -0.044 0.000 1.094 295 A CA -0.150 51.849 52.037 -0.065 0.000 0.718 295 A CB 1.035 19.974 19.000 -0.101 0.000 1.307 295 A HN 1.398 nan 8.150 nan 0.000 0.408 296 T N 1.085 115.622 114.554 -0.027 0.000 0.571 296 T HA -0.095 4.255 4.350 -0.001 0.000 0.771 296 T C 0.092 174.785 174.700 -0.011 0.000 0.992 296 T CA 0.769 62.861 62.100 -0.014 0.000 4.060 296 T CB -1.289 67.568 68.868 -0.018 0.000 2.294 296 T HN 1.538 nan 8.240 nan 0.000 0.396 297 Q N 0.083 119.880 119.800 -0.005 0.000 2.481 297 Q HA -0.264 4.075 4.340 -0.001 0.000 0.258 297 Q C 1.458 177.451 176.000 -0.012 0.000 0.961 297 Q CA 1.430 57.230 55.803 -0.005 0.000 1.121 297 Q CB -0.989 27.749 28.738 0.000 0.000 1.503 297 Q HN 0.817 nan 8.270 nan 0.000 0.544 298 M N -0.668 118.923 119.600 -0.015 0.000 2.200 298 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 298 M C 0.957 177.243 176.300 -0.023 0.000 1.066 298 M CA 1.432 56.722 55.300 -0.017 0.000 1.127 298 M CB 0.315 32.906 32.600 -0.015 0.000 1.379 298 M HN 0.256 nan 8.290 nan 0.000 0.420 299 L N -0.793 120.412 121.223 -0.030 0.000 3.193 299 L HA 0.154 4.493 4.340 -0.001 0.000 0.305 299 L C 1.077 177.910 176.870 -0.061 0.000 1.299 299 L CA -0.358 54.452 54.840 -0.050 0.000 0.904 299 L CB 0.373 42.401 42.059 -0.052 0.000 1.331 299 L HN 0.038 nan 8.230 nan 0.000 0.588 300 E N 1.271 121.444 120.200 -0.044 0.000 2.114 300 E HA -0.282 4.067 4.350 -0.001 0.000 0.199 300 E C 2.169 178.724 176.600 -0.075 0.000 1.008 300 E CA 2.276 58.648 56.400 -0.046 0.000 0.810 300 E CB 0.175 29.874 29.700 -0.002 0.000 0.739 300 E HN 0.538 nan 8.360 nan 0.000 0.456 301 S N -0.655 115.024 115.700 -0.036 0.000 2.447 301 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 301 S C 1.843 176.411 174.600 -0.052 0.000 1.006 301 S CA 1.055 59.259 58.200 0.007 0.000 0.957 301 S CB -0.238 62.971 63.200 0.015 0.000 0.773 301 S HN 0.288 nan 8.310 nan 0.000 0.507 302 M N 1.687 121.224 119.600 -0.106 0.000 2.682 302 M HA 0.034 4.513 4.480 -0.001 0.000 0.235 302 M C 1.241 177.497 176.300 -0.073 0.000 1.114 302 M CA 0.595 55.842 55.300 -0.089 0.000 1.053 302 M CB -0.685 31.847 32.600 -0.113 0.000 1.599 302 M HN 0.410 nan 8.290 nan 0.000 0.520 303 T N -0.644 113.726 114.554 -0.307 0.000 2.951 303 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 303 T C 0.824 175.208 174.700 -0.526 0.000 1.073 303 T CA 1.252 63.026 62.100 -0.543 0.000 1.134 303 T CB -0.092 68.203 68.868 -0.954 0.000 0.884 303 T HN 0.524 nan 8.240 nan 0.000 0.479 304 Y N -0.581 119.799 120.300 0.133 0.000 2.425 304 Y HA 0.430 4.980 4.550 -0.001 0.000 0.261 304 Y C 0.313 176.372 175.900 0.266 0.000 1.084 304 Y CA -1.133 57.057 58.100 0.150 0.000 1.248 304 Y CB 0.279 38.783 38.460 0.073 0.000 1.270 304 Y HN -0.014 nan 8.280 nan 0.000 0.524 305 N N 2.611 121.475 118.700 0.273 0.000 2.361 305 N HA 0.243 4.983 4.740 -0.001 0.000 0.302 305 N C -2.249 173.084 175.510 -0.295 0.000 1.074 305 N CA -2.432 50.663 53.050 0.075 0.000 0.850 305 N CB 1.417 39.914 38.487 0.017 0.000 1.228 305 N HN -0.125 nan 8.380 nan 0.000 0.491 306 P HA 0.036 nan 4.420 nan 0.000 0.237 306 P C -0.243 176.784 177.300 -0.455 0.000 1.178 306 P CA 0.727 63.239 63.100 -0.981 0.000 0.766 306 P CB 0.833 32.051 31.700 -0.802 0.000 0.876 307 R N -0.009 120.288 120.500 -0.338 0.000 2.725 307 R HA 0.526 4.865 4.340 -0.001 0.000 0.277 307 R C -2.732 173.372 176.300 -0.327 0.000 0.987 307 R CA -1.993 53.898 56.100 -0.347 0.000 0.901 307 R CB 2.401 32.583 30.300 -0.195 0.000 1.207 307 R HN -0.076 nan 8.270 nan 0.000 0.463 308 P HA 0.194 nan 4.420 nan 0.000 0.285 308 P C -0.773 176.430 177.300 -0.161 0.000 1.285 308 P CA -0.571 62.360 63.100 -0.281 0.000 0.854 308 P CB 1.089 32.577 31.700 -0.354 0.000 1.180 309 T N -1.236 113.261 114.554 -0.096 0.000 2.828 309 T HA 0.202 4.552 4.350 -0.001 0.000 0.290 309 T C 1.441 176.118 174.700 -0.039 0.000 1.019 309 T CA -0.574 61.495 62.100 -0.052 0.000 1.031 309 T CB 0.380 69.232 68.868 -0.028 0.000 1.001 309 T HN 0.175 nan 8.240 nan 0.000 0.531 310 R N 1.377 121.867 120.500 -0.018 0.000 2.120 310 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 310 R C 2.627 178.928 176.300 0.003 0.000 1.123 310 R CA 1.460 57.559 56.100 -0.001 0.000 0.975 310 R CB -1.719 28.584 30.300 0.006 0.000 0.866 310 R HN 0.863 nan 8.270 nan 0.000 0.446 311 A N 1.306 124.124 122.820 -0.002 0.000 1.972 311 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 311 A C 1.989 179.572 177.584 -0.002 0.000 1.169 311 A CA 1.311 53.349 52.037 0.001 0.000 0.635 311 A CB -0.217 18.782 19.000 -0.001 0.000 0.810 311 A HN 0.366 nan 8.150 nan 0.000 0.446 312 E N -0.476 119.715 120.200 -0.014 0.000 2.076 312 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 312 E C 1.962 178.554 176.600 -0.014 0.000 0.979 312 E CA 0.972 57.359 56.400 -0.022 0.000 0.807 312 E CB -0.171 29.502 29.700 -0.044 0.000 0.761 312 E HN 0.385 nan 8.360 nan 0.000 0.454 313 V N 0.946 120.856 119.914 -0.007 0.000 2.295 313 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 313 V C 2.407 178.513 176.094 0.019 0.000 1.049 313 V CA 1.949 64.263 62.300 0.024 0.000 1.024 313 V CB -0.548 31.307 31.823 0.053 0.000 0.648 313 V HN 0.245 nan 8.190 nan 0.000 0.447 314 S N -0.177 115.537 115.700 0.023 0.000 2.359 314 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 314 S C 1.903 176.518 174.600 0.026 0.000 1.035 314 S CA 2.114 60.336 58.200 0.037 0.000 1.018 314 S CB -0.488 62.737 63.200 0.041 0.000 0.876 314 S HN 0.756 nan 8.310 nan 0.000 0.448 315 D N 0.121 120.528 120.400 0.012 0.000 2.123 315 D HA -0.089 4.550 4.640 -0.001 0.000 0.196 315 D C 1.847 178.138 176.300 -0.015 0.000 0.992 315 D CA 1.392 55.395 54.000 0.004 0.000 0.833 315 D CB -0.252 40.546 40.800 -0.002 0.000 0.954 315 D HN 0.302 nan 8.370 nan 0.000 0.455 316 V N 0.726 120.625 119.914 -0.025 0.000 2.270 316 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 316 V C 2.633 178.662 176.094 -0.109 0.000 1.043 316 V CA 1.821 64.094 62.300 -0.046 0.000 1.014 316 V CB -1.071 30.737 31.823 -0.025 0.000 0.645 316 V HN 0.345 nan 8.190 nan 0.000 0.447 317 A N 0.310 123.042 122.820 -0.146 0.000 1.917 317 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 317 A C 2.072 179.350 177.584 -0.510 0.000 1.182 317 A CA 2.197 54.016 52.037 -0.365 0.000 0.633 317 A CB -0.706 18.130 19.000 -0.274 0.000 0.819 317 A HN 0.620 nan 8.150 nan 0.000 0.448 318 N N 0.095 118.725 118.700 -0.117 0.000 2.270 318 N HA -0.067 4.672 4.740 -0.001 0.000 0.181 318 N C 1.970 177.513 175.510 0.056 0.000 1.016 318 N CA 1.261 54.376 53.050 0.107 0.000 0.870 318 N CB -0.443 38.140 38.487 0.161 0.000 0.979 318 N HN 0.477 nan 8.380 nan 0.000 0.431 319 A N 1.169 123.980 122.820 -0.014 0.000 1.892 319 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 319 A C 2.534 180.115 177.584 -0.005 0.000 1.188 319 A CA 1.577 53.611 52.037 -0.005 0.000 0.631 319 A CB -0.915 18.070 19.000 -0.025 0.000 0.822 319 A HN 0.098 nan 8.150 nan 0.000 0.447 320 V N -0.900 118.957 119.914 -0.095 0.000 2.287 320 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 320 V C 2.367 178.483 176.094 0.037 0.000 1.053 320 V CA 2.188 64.430 62.300 -0.096 0.000 1.027 320 V CB -1.131 30.549 31.823 -0.239 0.000 0.646 320 V HN 0.525 nan 8.190 nan 0.000 0.447 321 F N 1.010 121.007 119.950 0.079 0.000 2.095 321 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 321 F C 2.280 178.126 175.800 0.076 0.000 1.104 321 F CA 1.395 59.444 58.000 0.081 0.000 1.232 321 F CB -1.555 37.471 39.000 0.043 0.000 0.987 321 F HN 0.241 nan 8.300 nan 0.000 0.475 322 N N -0.691 118.151 118.700 0.237 0.000 2.184 322 N HA -0.125 4.614 4.740 -0.001 0.000 0.190 322 N C 1.451 177.061 175.510 0.168 0.000 1.011 322 N CA 1.000 54.132 53.050 0.137 0.000 0.867 322 N CB -0.326 38.214 38.487 0.089 0.000 0.993 322 N HN 0.452 nan 8.380 nan 0.000 0.433 323 G N -0.508 108.455 108.800 0.270 0.000 2.159 323 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.170 323 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.170 323 G C 0.024 175.042 174.900 0.196 0.000 1.007 323 G CA -0.099 45.260 45.100 0.432 0.000 0.672 323 G HN 0.509 nan 8.290 nan 0.000 0.507 324 A N -0.002 122.883 122.820 0.109 0.000 2.498 324 A HA 0.525 4.844 4.320 -0.001 0.000 0.239 324 A C 1.049 178.643 177.584 0.017 0.000 1.068 324 A CA 1.288 53.350 52.037 0.043 0.000 0.766 324 A CB 0.225 19.235 19.000 0.016 0.000 1.003 324 A HN 0.284 nan 8.150 nan 0.000 0.497 325 D N -0.110 120.291 120.400 0.001 0.000 2.183 325 D HA 0.086 4.725 4.640 -0.001 0.000 0.205 325 D C -0.012 176.286 176.300 -0.002 0.000 0.962 325 D CA 1.251 55.246 54.000 -0.007 0.000 0.849 325 D CB 0.118 40.913 40.800 -0.008 0.000 0.978 325 D HN 0.533 nan 8.370 nan 0.000 0.488 326 C N 0.146 119.442 119.300 -0.007 0.000 2.802 326 C HA 0.703 5.163 4.460 -0.001 0.000 0.307 326 C C -0.379 174.600 174.990 -0.017 0.000 1.222 326 C CA -1.151 57.863 59.018 -0.006 0.000 1.580 326 C CB 1.531 29.269 27.740 -0.004 0.000 2.119 326 C HN 0.108 nan 8.230 nan 0.000 0.479 327 V N 0.754 120.662 119.914 -0.010 0.000 2.715 327 V HA 0.772 4.891 4.120 -0.001 0.000 0.310 327 V C -0.590 175.503 176.094 -0.002 0.000 1.054 327 V CA -0.624 61.667 62.300 -0.014 0.000 0.928 327 V CB 1.717 33.532 31.823 -0.014 0.000 1.007 327 V HN 0.984 nan 8.190 nan 0.000 0.437 328 M N 3.545 123.141 119.600 -0.008 0.000 2.530 328 M HA 0.722 5.201 4.480 -0.001 0.000 0.307 328 M C -2.000 174.309 176.300 0.015 0.000 1.161 328 M CA -0.773 54.532 55.300 0.008 0.000 0.903 328 M CB 2.253 34.843 32.600 -0.015 0.000 1.711 328 M HN 0.747 nan 8.290 nan 0.000 0.451 329 L N 2.129 123.373 121.223 0.035 0.000 2.346 329 L HA 0.528 4.867 4.340 -0.001 0.000 0.276 329 L C -0.108 176.788 176.870 0.043 0.000 1.006 329 L CA -0.223 54.635 54.840 0.030 0.000 0.817 329 L CB 2.174 44.251 42.059 0.031 0.000 1.272 329 L HN 0.800 nan 8.230 nan 0.000 0.421 330 S N 0.955 116.673 115.700 0.030 0.000 3.026 330 S HA 0.155 4.624 4.470 -0.001 0.000 0.169 330 S C 1.567 176.181 174.600 0.023 0.000 0.680 330 S CA 0.420 58.645 58.200 0.043 0.000 0.826 330 S CB -0.170 63.056 63.200 0.042 0.000 0.779 330 S HN 0.858 nan 8.310 nan 0.000 0.664 331 G N 1.226 110.027 108.800 0.001 0.000 2.443 331 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.219 331 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.219 331 G C 1.016 175.881 174.900 -0.058 0.000 1.131 331 G CA 0.844 45.927 45.100 -0.028 0.000 0.775 331 G HN 0.486 nan 8.290 nan 0.000 0.547 332 E N 0.325 120.491 120.200 -0.057 0.000 2.118 332 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 332 E C 2.739 179.323 176.600 -0.027 0.000 0.992 332 E CA 1.890 58.252 56.400 -0.063 0.000 0.804 332 E CB -0.235 29.441 29.700 -0.041 0.000 0.741 332 E HN 0.600 nan 8.360 nan 0.000 0.458 333 T N -2.499 112.055 114.554 -0.000 0.000 3.042 333 T HA 0.342 4.692 4.350 -0.001 0.000 0.245 333 T C 2.049 176.762 174.700 0.021 0.000 1.029 333 T CA 0.275 62.386 62.100 0.019 0.000 1.120 333 T CB -0.086 68.806 68.868 0.039 0.000 0.917 333 T HN 0.147 nan 8.240 nan 0.000 0.467 334 A N 3.275 126.109 122.820 0.023 0.000 1.877 334 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 334 A C 2.087 179.676 177.584 0.009 0.000 1.186 334 A CA 1.645 53.700 52.037 0.030 0.000 0.620 334 A CB -0.382 18.633 19.000 0.025 0.000 0.822 334 A HN 0.724 nan 8.150 nan 0.000 0.443 335 K N -1.395 118.995 120.400 -0.017 0.000 2.562 335 K HA 0.314 4.633 4.320 -0.001 0.000 0.201 335 K C 0.554 177.129 176.600 -0.042 0.000 1.131 335 K CA 0.166 56.440 56.287 -0.022 0.000 1.059 335 K CB -0.037 32.450 32.500 -0.021 0.000 0.913 335 K HN 0.243 nan 8.250 nan 0.000 0.563 336 G N 1.483 110.245 108.800 -0.062 0.000 2.594 336 G HA2 0.063 4.022 3.960 -0.001 0.000 0.243 336 G HA3 0.063 4.022 3.960 -0.001 0.000 0.243 336 G C -0.000 174.840 174.900 -0.100 0.000 1.229 336 G CA -0.514 44.526 45.100 -0.100 0.000 0.843 336 G HN 0.187 nan 8.290 nan 0.000 0.578 337 K N -0.405 119.901 120.400 -0.156 0.000 2.314 337 K HA 0.066 4.385 4.320 -0.001 0.000 0.198 337 K C -0.315 175.974 176.600 -0.519 0.000 1.045 337 K CA 0.706 56.787 56.287 -0.344 0.000 0.988 337 K CB 0.251 32.473 32.500 -0.463 0.000 0.783 337 K HN 0.556 nan 8.250 nan 0.000 0.484 338 Y N -0.138 120.148 120.300 -0.023 0.000 2.553 338 Y HA 0.221 4.770 4.550 -0.001 0.000 0.369 338 Y C -2.182 173.714 175.900 -0.007 0.000 0.964 338 Y CA -2.424 55.671 58.100 -0.008 0.000 1.156 338 Y CB 0.851 39.306 38.460 -0.008 0.000 1.218 338 Y HN 0.014 nan 8.280 nan 0.000 0.630 339 P HA -0.145 nan 4.420 nan 0.000 0.215 339 P C 1.125 178.472 177.300 0.078 0.000 1.157 339 P CA 1.603 64.739 63.100 0.060 0.000 0.868 339 P CB 0.516 32.236 31.700 0.032 0.000 0.788 340 N N -0.492 118.260 118.700 0.087 0.000 2.171 340 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 340 N C 1.631 177.201 175.510 0.100 0.000 1.021 340 N CA 1.161 54.261 53.050 0.083 0.000 0.854 340 N CB -0.683 37.848 38.487 0.074 0.000 0.994 340 N HN 0.186 nan 8.380 nan 0.000 0.426 341 E N 0.653 120.934 120.200 0.135 0.000 2.077 341 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 341 E C 1.937 178.628 176.600 0.151 0.000 0.989 341 E CA 0.341 56.826 56.400 0.141 0.000 0.800 341 E CB -0.464 29.314 29.700 0.130 0.000 0.746 341 E HN 0.040 nan 8.360 nan 0.000 0.452 342 V N -0.016 119.969 119.914 0.117 0.000 2.515 342 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 342 V C 1.837 177.988 176.094 0.095 0.000 1.058 342 V CA 1.238 63.589 62.300 0.085 0.000 1.064 342 V CB 0.021 31.870 31.823 0.044 0.000 0.675 342 V HN 0.137 nan 8.190 nan 0.000 0.461 343 V N -0.577 119.389 119.914 0.087 0.000 2.488 343 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 343 V C 2.350 178.489 176.094 0.074 0.000 1.046 343 V CA 1.968 64.311 62.300 0.072 0.000 1.053 343 V CB -0.546 31.313 31.823 0.060 0.000 0.679 343 V HN 0.555 nan 8.190 nan 0.000 0.458 344 Q N -1.221 118.629 119.800 0.082 0.000 2.079 344 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 344 Q C 2.176 178.199 176.000 0.039 0.000 0.974 344 Q CA 2.031 57.864 55.803 0.051 0.000 0.840 344 Q CB -0.217 28.547 28.738 0.043 0.000 0.898 344 Q HN 0.696 nan 8.270 nan 0.000 0.430 345 Y N 0.391 120.688 120.300 -0.005 0.000 2.200 345 Y HA -0.217 4.332 4.550 -0.001 0.000 0.290 345 Y C 2.333 178.222 175.900 -0.018 0.000 1.137 345 Y CA 1.592 59.683 58.100 -0.015 0.000 1.163 345 Y CB -0.054 38.393 38.460 -0.023 0.000 0.988 345 Y HN 0.097 nan 8.280 nan 0.000 0.518 346 M N -0.603 119.100 119.600 0.171 0.000 2.082 346 M HA -0.269 4.211 4.480 -0.001 0.000 0.258 346 M C 2.299 178.620 176.300 0.035 0.000 1.069 346 M CA 2.202 57.553 55.300 0.085 0.000 1.102 346 M CB -0.271 32.364 32.600 0.059 0.000 1.336 346 M HN 0.281 nan 8.290 nan 0.000 0.404 347 A N 0.168 123.003 122.820 0.025 0.000 1.883 347 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 347 A C 2.170 179.736 177.584 -0.030 0.000 1.186 347 A CA 2.098 54.135 52.037 -0.000 0.000 0.624 347 A CB -0.835 18.169 19.000 0.006 0.000 0.822 347 A HN 0.603 nan 8.150 nan 0.000 0.444 348 R N -0.606 119.860 120.500 -0.057 0.000 2.091 348 R HA -0.104 4.236 4.340 -0.001 0.000 0.238 348 R C 1.982 178.235 176.300 -0.077 0.000 1.136 348 R CA 1.779 57.818 56.100 -0.101 0.000 0.959 348 R CB -0.408 29.760 30.300 -0.220 0.000 0.856 348 R HN 0.633 nan 8.270 nan 0.000 0.437 349 I N -0.504 120.041 120.570 -0.041 0.000 2.202 349 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 349 I C 2.453 178.526 176.117 -0.073 0.000 1.091 349 I CA 0.837 62.120 61.300 -0.029 0.000 1.368 349 I CB -0.338 37.676 38.000 0.024 0.000 1.058 349 I HN 0.269 nan 8.210 nan 0.000 0.410 350 C N 0.605 119.864 119.300 -0.067 0.000 2.413 350 C HA -0.187 4.273 4.460 -0.001 0.000 0.276 350 C C 2.776 177.710 174.990 -0.094 0.000 1.236 350 C CA 0.720 59.684 59.018 -0.090 0.000 1.735 350 C CB -0.975 26.731 27.740 -0.057 0.000 2.031 350 C HN 0.485 nan 8.230 nan 0.000 0.474 351 L N 0.538 121.715 121.223 -0.076 0.000 2.127 351 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 351 L C 2.613 179.441 176.870 -0.069 0.000 1.089 351 L CA 1.792 56.583 54.840 -0.082 0.000 0.757 351 L CB -0.452 41.566 42.059 -0.067 0.000 0.899 351 L HN 0.404 nan 8.230 nan 0.000 0.434 352 E N -0.208 119.956 120.200 -0.061 0.000 2.051 352 E HA -0.133 4.217 4.350 -0.001 0.000 0.189 352 E C 2.061 178.651 176.600 -0.017 0.000 0.979 352 E CA 1.356 57.736 56.400 -0.033 0.000 0.803 352 E CB -0.075 29.609 29.700 -0.028 0.000 0.761 352 E HN 0.419 nan 8.360 nan 0.000 0.451 353 A N 0.635 123.394 122.820 -0.103 0.000 1.902 353 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 353 A C 2.200 179.783 177.584 -0.001 0.000 1.181 353 A CA 1.801 53.710 52.037 -0.214 0.000 0.623 353 A CB -0.754 17.832 19.000 -0.689 0.000 0.818 353 A HN 0.417 nan 8.150 nan 0.000 0.443 354 Q N 0.078 119.856 119.800 -0.037 0.000 2.173 354 Q HA -0.203 4.136 4.340 -0.001 0.000 0.208 354 Q C 2.081 178.125 176.000 0.073 0.000 0.989 354 Q CA 2.039 57.848 55.803 0.009 0.000 0.872 354 Q CB -0.177 28.506 28.738 -0.091 0.000 0.909 354 Q HN 0.650 nan 8.270 nan 0.000 0.420 355 S N -0.035 115.703 115.700 0.064 0.000 2.402 355 S HA -0.077 4.392 4.470 -0.001 0.000 0.229 355 S C 1.722 176.422 174.600 0.167 0.000 1.021 355 S CA 0.971 59.224 58.200 0.088 0.000 0.974 355 S CB -0.059 63.174 63.200 0.055 0.000 0.800 355 S HN 0.545 nan 8.310 nan 0.000 0.484 356 A N 0.170 123.144 122.820 0.257 0.000 2.275 356 A HA 0.405 4.725 4.320 -0.001 0.000 0.212 356 A C 0.591 178.404 177.584 0.383 0.000 1.201 356 A CA -0.193 52.031 52.037 0.312 0.000 0.843 356 A CB -0.126 19.088 19.000 0.358 0.000 0.873 356 A HN 0.373 nan 8.150 nan 0.000 0.492 357 L N 0.658 122.122 121.223 0.401 0.000 2.331 357 L HA 0.327 4.666 4.340 -0.001 0.000 0.278 357 L C -0.151 176.868 176.870 0.247 0.000 1.106 357 L CA -0.260 54.795 54.840 0.359 0.000 0.824 357 L CB 0.630 42.910 42.059 0.369 0.000 1.142 357 L HN 0.184 nan 8.230 nan 0.000 0.443 358 N N 3.005 121.771 118.700 0.111 0.000 2.645 358 N HA 0.087 4.826 4.740 -0.001 0.000 0.233 358 N C 0.477 176.107 175.510 0.201 0.000 1.058 358 N CA -0.062 52.996 53.050 0.013 0.000 0.942 358 N CB 0.725 38.968 38.487 -0.408 0.000 1.210 358 N HN 0.672 nan 8.380 nan 0.000 0.512 359 E N 1.122 121.501 120.200 0.299 0.000 2.153 359 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 359 E C 0.932 177.758 176.600 0.377 0.000 0.988 359 E CA 1.079 57.706 56.400 0.380 0.000 0.811 359 E CB -0.136 29.793 29.700 0.382 0.000 0.746 359 E HN 0.622 nan 8.360 nan 0.000 0.466 360 Y N 0.328 120.694 120.300 0.109 0.000 2.242 360 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 360 Y C 1.966 177.849 175.900 -0.029 0.000 1.137 360 Y CA 1.010 58.985 58.100 -0.208 0.000 1.181 360 Y CB -0.097 38.168 38.460 -0.324 0.000 0.989 360 Y HN -0.128 nan 8.280 nan 0.000 0.527 361 V N -0.318 119.609 119.914 0.023 0.000 2.358 361 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 361 V C 2.175 178.250 176.094 -0.031 0.000 1.047 361 V CA 2.022 64.275 62.300 -0.078 0.000 1.035 361 V CB -0.916 30.858 31.823 -0.082 0.000 0.658 361 V HN 0.470 nan 8.190 nan 0.000 0.452 362 F N -0.209 119.724 119.950 -0.029 0.000 2.069 362 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 362 F C 2.269 178.095 175.800 0.044 0.000 1.113 362 F CA 2.270 60.280 58.000 0.018 0.000 1.214 362 F CB -0.297 38.751 39.000 0.080 0.000 0.978 362 F HN 0.245 nan 8.300 nan 0.000 0.474 363 F N 1.857 121.916 119.950 0.182 0.000 2.043 363 F HA -0.329 4.197 4.527 -0.001 0.000 0.297 363 F C 2.188 177.994 175.800 0.009 0.000 1.121 363 F CA 2.149 60.205 58.000 0.093 0.000 1.199 363 F CB -1.230 37.765 39.000 -0.008 0.000 0.968 363 F HN -0.065 nan 8.300 nan 0.000 0.478 364 N N 0.323 118.694 118.700 -0.549 0.000 2.149 364 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 364 N C 2.082 177.408 175.510 -0.307 0.000 1.019 364 N CA 1.607 54.286 53.050 -0.618 0.000 0.857 364 N CB -0.787 37.365 38.487 -0.559 0.000 0.997 364 N HN 0.324 nan 8.380 nan 0.000 0.426 365 S N 0.928 116.526 115.700 -0.171 0.000 2.355 365 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 365 S C 2.105 176.674 174.600 -0.051 0.000 1.031 365 S CA 0.574 58.709 58.200 -0.108 0.000 0.993 365 S CB -0.144 62.983 63.200 -0.122 0.000 0.859 365 S HN 0.247 nan 8.310 nan 0.000 0.453 366 I N 1.462 122.047 120.570 0.025 0.000 2.226 366 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 366 I C 2.584 178.728 176.117 0.046 0.000 1.100 366 I CA 1.167 62.485 61.300 0.030 0.000 1.374 366 I CB -0.238 37.770 38.000 0.015 0.000 1.057 366 I HN 0.195 nan 8.210 nan 0.000 0.413 367 K N 1.246 121.686 120.400 0.066 0.000 2.063 367 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 367 K C 2.103 178.695 176.600 -0.013 0.000 1.048 367 K CA 1.665 58.002 56.287 0.082 0.000 0.928 367 K CB -0.001 32.369 32.500 -0.216 0.000 0.713 367 K HN 0.071 nan 8.250 nan 0.000 0.442 368 K N 0.445 120.798 120.400 -0.078 0.000 2.280 368 K HA -0.028 4.292 4.320 -0.001 0.000 0.202 368 K C 1.634 178.213 176.600 -0.035 0.000 1.047 368 K CA 0.755 56.999 56.287 -0.071 0.000 0.942 368 K CB 0.113 32.557 32.500 -0.093 0.000 0.739 368 K HN 0.146 nan 8.250 nan 0.000 0.457 369 L N 0.678 121.892 121.223 -0.015 0.000 2.607 369 L HA 0.071 4.410 4.340 -0.001 0.000 0.228 369 L C -0.046 176.840 176.870 0.028 0.000 1.123 369 L CA -0.247 54.592 54.840 -0.001 0.000 0.890 369 L CB 0.249 42.302 42.059 -0.010 0.000 1.103 369 L HN 0.077 nan 8.230 nan 0.000 0.468 370 Q N 0.004 119.831 119.800 0.045 0.000 2.293 370 Q HA 0.111 4.450 4.340 -0.001 0.000 0.251 370 Q C -0.169 175.878 176.000 0.078 0.000 0.930 370 Q CA -0.058 55.793 55.803 0.080 0.000 0.893 370 Q CB 0.753 29.566 28.738 0.125 0.000 1.215 370 Q HN 0.146 nan 8.270 nan 0.000 0.425 371 H N 2.737 121.815 119.070 0.014 0.000 2.886 371 H HA 0.157 4.712 4.556 -0.001 0.000 0.329 371 H C -0.655 174.676 175.328 0.006 0.000 1.044 371 H CA 0.223 56.273 56.048 0.005 0.000 1.456 371 H CB 0.382 30.145 29.762 0.002 0.000 1.464 371 H HN 0.467 nan 8.280 nan 0.000 0.573 372 I N 8.164 128.417 120.570 -0.529 0.000 2.377 372 I HA 0.187 4.357 4.170 -0.001 0.000 0.293 372 I C -1.739 174.074 176.117 -0.507 0.000 0.987 372 I CA -1.961 59.120 61.300 -0.364 0.000 1.185 372 I CB 1.921 39.798 38.000 -0.206 0.000 1.341 372 I HN 0.556 nan 8.210 nan 0.000 0.455 373 P HA 0.233 nan 4.420 nan 0.000 0.276 373 P C -0.781 176.502 177.300 -0.028 0.000 1.230 373 P CA -0.305 62.740 63.100 -0.092 0.000 0.776 373 P CB 0.781 32.457 31.700 -0.040 0.000 0.888 374 M N 1.232 120.823 119.600 -0.016 0.000 2.228 374 M HA 0.138 4.618 4.480 -0.001 0.000 0.326 374 M C 1.278 177.582 176.300 0.007 0.000 1.122 374 M CA -0.238 55.075 55.300 0.022 0.000 1.161 374 M CB 0.496 33.111 32.600 0.026 0.000 1.437 374 M HN 0.451 nan 8.290 nan 0.000 0.465 375 S N 1.226 116.928 115.700 0.004 0.000 2.576 375 S HA 0.242 4.712 4.470 -0.001 0.000 0.272 375 S C 1.033 175.603 174.600 -0.049 0.000 1.352 375 S CA -0.229 57.944 58.200 -0.044 0.000 1.021 375 S CB 0.922 64.077 63.200 -0.076 0.000 0.887 375 S HN 0.745 nan 8.310 nan 0.000 0.542 376 A N 1.808 124.577 122.820 -0.086 0.000 1.908 376 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 376 A C 1.901 179.490 177.584 0.008 0.000 1.181 376 A CA 1.774 53.793 52.037 -0.030 0.000 0.627 376 A CB -1.225 17.780 19.000 0.007 0.000 0.818 376 A HN 1.014 nan 8.150 nan 0.000 0.445 377 D N -0.299 120.077 120.400 -0.041 0.000 2.219 377 D HA -0.191 4.448 4.640 -0.001 0.000 0.205 377 D C 1.631 177.967 176.300 0.060 0.000 0.970 377 D CA 1.485 55.527 54.000 0.071 0.000 0.851 377 D CB -0.589 40.262 40.800 0.085 0.000 0.943 377 D HN 0.674 nan 8.370 nan 0.000 0.488 378 E N 0.339 120.563 120.200 0.041 0.000 2.112 378 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 378 E C 2.118 178.725 176.600 0.012 0.000 0.979 378 E CA 0.818 57.269 56.400 0.084 0.000 0.814 378 E CB -0.093 29.680 29.700 0.123 0.000 0.762 378 E HN 0.276 nan 8.360 nan 0.000 0.460 379 A N 0.413 123.228 122.820 -0.008 0.000 1.933 379 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 379 A C 2.352 179.908 177.584 -0.047 0.000 1.175 379 A CA 1.243 53.255 52.037 -0.042 0.000 0.628 379 A CB -0.612 18.374 19.000 -0.023 0.000 0.814 379 A HN 0.221 nan 8.150 nan 0.000 0.444 380 V N -0.883 119.025 119.914 -0.011 0.000 2.295 380 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 380 V C 2.647 178.718 176.094 -0.037 0.000 1.049 380 V CA 2.220 64.514 62.300 -0.011 0.000 1.024 380 V CB -0.915 30.926 31.823 0.029 0.000 0.648 380 V HN 0.730 nan 8.190 nan 0.000 0.447 381 C N -1.226 118.057 119.300 -0.028 0.000 2.466 381 C HA -0.091 4.368 4.460 -0.001 0.000 0.278 381 C C 3.225 178.121 174.990 -0.156 0.000 1.288 381 C CA 1.212 60.212 59.018 -0.030 0.000 1.722 381 C CB -0.806 26.983 27.740 0.082 0.000 2.017 381 C HN 0.629 nan 8.230 nan 0.000 0.488 382 S N 0.989 116.474 115.700 -0.359 0.000 2.353 382 S HA -0.175 4.294 4.470 -0.001 0.000 0.222 382 S C 2.021 176.534 174.600 -0.144 0.000 1.035 382 S CA 2.303 60.157 58.200 -0.576 0.000 1.025 382 S CB -0.300 62.533 63.200 -0.612 0.000 0.902 382 S HN 0.652 nan 8.310 nan 0.000 0.440 383 S N 1.063 116.708 115.700 -0.092 0.000 2.423 383 S HA 0.141 4.610 4.470 -0.001 0.000 0.231 383 S C 2.078 176.658 174.600 -0.034 0.000 1.014 383 S CA 0.823 59.010 58.200 -0.022 0.000 0.965 383 S CB -0.440 62.742 63.200 -0.029 0.000 0.785 383 S HN 0.670 nan 8.310 nan 0.000 0.495 384 A N 1.160 123.938 122.820 -0.070 0.000 1.897 384 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 384 A C 2.268 179.783 177.584 -0.116 0.000 1.181 384 A CA 1.095 53.081 52.037 -0.084 0.000 0.620 384 A CB -0.768 18.183 19.000 -0.081 0.000 0.821 384 A HN 0.333 nan 8.150 nan 0.000 0.443 385 V N 1.388 121.204 119.914 -0.163 0.000 2.407 385 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 385 V C 2.463 178.372 176.094 -0.308 0.000 1.055 385 V CA 2.100 64.216 62.300 -0.307 0.000 1.049 385 V CB -1.046 30.513 31.823 -0.441 0.000 0.662 385 V HN 0.753 nan 8.190 nan 0.000 0.455 386 N N 0.214 118.840 118.700 -0.123 0.000 2.120 386 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 386 N C 1.891 177.473 175.510 0.120 0.000 1.024 386 N CA 1.818 54.967 53.050 0.166 0.000 0.852 386 N CB 0.023 38.677 38.487 0.278 0.000 1.003 386 N HN 0.458 nan 8.380 nan 0.000 0.424 387 S N 0.008 115.715 115.700 0.013 0.000 2.423 387 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 387 S C 2.039 176.606 174.600 -0.056 0.000 1.014 387 S CA 0.429 58.612 58.200 -0.028 0.000 0.965 387 S CB 0.004 63.161 63.200 -0.072 0.000 0.785 387 S HN 0.176 nan 8.310 nan 0.000 0.495 388 V N 0.327 120.180 119.914 -0.102 0.000 2.307 388 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 388 V C 1.832 177.823 176.094 -0.171 0.000 1.045 388 V CA 1.538 63.727 62.300 -0.185 0.000 1.024 388 V CB -0.690 30.939 31.823 -0.323 0.000 0.651 388 V HN 0.472 nan 8.190 nan 0.000 0.449 389 Y N 0.635 120.926 120.300 -0.016 0.000 2.242 389 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 389 Y C 2.549 178.464 175.900 0.024 0.000 1.137 389 Y CA 1.496 59.621 58.100 0.042 0.000 1.181 389 Y CB -0.231 38.344 38.460 0.192 0.000 0.989 389 Y HN 0.323 nan 8.280 nan 0.000 0.527 390 E N -1.527 118.778 120.200 0.174 0.000 2.208 390 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 390 E C 1.785 178.411 176.600 0.043 0.000 0.988 390 E CA 1.394 57.853 56.400 0.098 0.000 0.828 390 E CB -0.038 29.709 29.700 0.079 0.000 0.763 390 E HN 0.206 nan 8.360 nan 0.000 0.478 391 T N -0.829 113.734 114.554 0.014 0.000 3.001 391 T HA 0.060 4.410 4.350 -0.001 0.000 0.251 391 T C -0.072 174.690 174.700 0.103 0.000 1.040 391 T CA -0.061 62.041 62.100 0.004 0.000 0.985 391 T CB 0.129 68.894 68.868 -0.172 0.000 1.011 391 T HN 0.004 nan 8.240 nan 0.000 0.509 392 K N 1.184 121.616 120.400 0.053 0.000 3.244 392 K HA -0.130 4.190 4.320 -0.001 0.000 0.270 392 K C 0.010 176.644 176.600 0.057 0.000 1.016 392 K CA 0.115 56.426 56.287 0.040 0.000 0.754 392 K CB -1.757 30.779 32.500 0.060 0.000 1.326 392 K HN 0.493 nan 8.250 nan 0.000 0.465 393 A N 1.014 123.849 122.820 0.025 0.000 2.425 393 A HA 0.119 4.438 4.320 -0.001 0.000 0.242 393 A C 1.033 178.605 177.584 -0.021 0.000 1.077 393 A CA 0.069 52.133 52.037 0.045 0.000 0.781 393 A CB 0.351 19.353 19.000 0.003 0.000 1.020 393 A HN 0.401 nan 8.150 nan 0.000 0.494 394 K N 0.283 120.683 120.400 -0.001 0.000 2.353 394 K HA 0.407 4.727 4.320 -0.001 0.000 0.195 394 K C 0.187 176.742 176.600 -0.074 0.000 1.031 394 K CA 0.879 57.152 56.287 -0.024 0.000 1.079 394 K CB 0.510 33.022 32.500 0.021 0.000 0.857 394 K HN 0.768 nan 8.250 nan 0.000 0.535 395 A N 1.006 123.788 122.820 -0.064 0.000 2.612 395 A HA 0.683 5.002 4.320 -0.001 0.000 0.293 395 A C -1.454 176.085 177.584 -0.074 0.000 1.075 395 A CA -0.788 51.193 52.037 -0.094 0.000 0.680 395 A CB 1.289 20.295 19.000 0.010 0.000 1.279 395 A HN 0.015 nan 8.150 nan 0.000 0.411 396 M N 1.159 120.705 119.600 -0.090 0.000 2.456 396 M HA 0.540 5.020 4.480 -0.001 0.000 0.324 396 M C -1.239 175.049 176.300 -0.020 0.000 1.124 396 M CA -0.853 54.410 55.300 -0.063 0.000 0.959 396 M CB 2.145 34.691 32.600 -0.090 0.000 1.692 396 M HN 0.357 nan 8.290 nan 0.000 0.444 397 V N 3.156 123.068 119.914 -0.003 0.000 2.378 397 V HA 0.454 4.574 4.120 -0.001 0.000 0.288 397 V C -0.850 175.252 176.094 0.014 0.000 1.016 397 V CA -0.717 61.596 62.300 0.021 0.000 0.840 397 V CB 1.918 33.768 31.823 0.046 0.000 0.994 397 V HN 0.649 nan 8.190 nan 0.000 0.431 398 V N 7.234 127.156 119.914 0.014 0.000 2.495 398 V HA 0.566 4.685 4.120 -0.001 0.000 0.298 398 V C -0.371 175.741 176.094 0.029 0.000 1.031 398 V CA -0.530 61.784 62.300 0.022 0.000 0.871 398 V CB 1.839 33.672 31.823 0.017 0.000 0.988 398 V HN 0.727 nan 8.190 nan 0.000 0.432 399 L N 5.911 127.164 121.223 0.049 0.000 2.276 399 L HA 0.625 4.964 4.340 -0.001 0.000 0.286 399 L C 0.067 176.956 176.870 0.033 0.000 1.061 399 L CA 0.111 54.966 54.840 0.025 0.000 0.807 399 L CB 1.375 43.441 42.059 0.011 0.000 1.177 399 L HN 0.702 nan 8.230 nan 0.000 0.429 400 S N 2.175 117.891 115.700 0.027 0.000 2.649 400 S HA 0.338 4.807 4.470 -0.001 0.000 0.274 400 S C 0.074 174.700 174.600 0.044 0.000 1.176 400 S CA -0.713 57.510 58.200 0.039 0.000 0.988 400 S CB 1.251 64.475 63.200 0.042 0.000 1.071 400 S HN 0.731 nan 8.310 nan 0.000 0.478 401 N N 1.619 120.348 118.700 0.049 0.000 2.387 401 N HA -0.009 4.730 4.740 -0.001 0.000 0.176 401 N C 1.815 177.361 175.510 0.061 0.000 1.022 401 N CA 1.095 54.181 53.050 0.061 0.000 0.883 401 N CB 0.083 38.604 38.487 0.058 0.000 1.019 401 N HN 0.731 nan 8.380 nan 0.000 0.435 402 T N -3.456 111.130 114.554 0.053 0.000 3.035 402 T HA 0.304 4.653 4.350 -0.001 0.000 0.259 402 T C 1.650 176.376 174.700 0.042 0.000 1.078 402 T CA 0.831 62.959 62.100 0.046 0.000 1.132 402 T CB 0.289 69.183 68.868 0.044 0.000 0.900 402 T HN 0.286 nan 8.240 nan 0.000 0.480 403 G N 1.156 109.982 108.800 0.044 0.000 2.218 403 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 403 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 403 G C 1.014 175.938 174.900 0.040 0.000 0.994 403 G CA 0.394 45.517 45.100 0.039 0.000 0.637 403 G HN 0.491 nan 8.290 nan 0.000 0.505 404 R N 0.920 121.447 120.500 0.045 0.000 2.094 404 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 404 R C 2.684 179.017 176.300 0.055 0.000 1.137 404 R CA 2.344 58.473 56.100 0.048 0.000 0.943 404 R CB -0.444 29.888 30.300 0.054 0.000 0.850 404 R HN 0.446 nan 8.270 nan 0.000 0.433 405 S N 0.255 115.993 115.700 0.062 0.000 2.382 405 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 405 S C 1.976 176.611 174.600 0.057 0.000 1.027 405 S CA 1.109 59.350 58.200 0.068 0.000 0.991 405 S CB -0.175 63.068 63.200 0.071 0.000 0.823 405 S HN 0.526 nan 8.310 nan 0.000 0.469 406 A N 2.100 124.946 122.820 0.044 0.000 1.877 406 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 406 A C 2.162 179.766 177.584 0.033 0.000 1.186 406 A CA 1.316 53.372 52.037 0.033 0.000 0.620 406 A CB -0.477 18.538 19.000 0.025 0.000 0.822 406 A HN 0.407 nan 8.150 nan 0.000 0.443 407 R N -1.381 119.139 120.500 0.033 0.000 2.115 407 R HA -0.053 4.286 4.340 -0.001 0.000 0.230 407 R C 1.964 178.284 176.300 0.033 0.000 1.111 407 R CA 1.170 57.285 56.100 0.024 0.000 0.976 407 R CB -0.404 29.909 30.300 0.021 0.000 0.870 407 R HN 0.450 nan 8.270 nan 0.000 0.445 408 L N 0.344 121.604 121.223 0.063 0.000 2.109 408 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 408 L C 1.976 178.957 176.870 0.185 0.000 1.086 408 L CA 1.390 56.297 54.840 0.111 0.000 0.760 408 L CB -0.054 42.077 42.059 0.121 0.000 0.910 408 L HN -0.099 nan 8.230 nan 0.000 0.437 409 V N -0.507 119.486 119.914 0.132 0.000 2.283 409 V HA -0.195 3.924 4.120 -0.001 0.000 0.243 409 V C 2.710 178.871 176.094 0.112 0.000 1.039 409 V CA 1.428 63.808 62.300 0.133 0.000 1.016 409 V CB -1.370 30.485 31.823 0.053 0.000 0.650 409 V HN 0.501 nan 8.190 nan 0.000 0.449 410 A N 0.027 122.873 122.820 0.044 0.000 1.986 410 A HA -0.318 4.001 4.320 -0.001 0.000 0.220 410 A C 2.316 179.881 177.584 -0.032 0.000 1.171 410 A CA 2.331 54.368 52.037 0.001 0.000 0.640 410 A CB -0.640 18.354 19.000 -0.010 0.000 0.811 410 A HN 0.563 nan 8.150 nan 0.000 0.451 411 K N -1.673 118.701 120.400 -0.042 0.000 2.152 411 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 411 K C 0.856 177.295 176.600 -0.268 0.000 1.048 411 K CA 1.685 57.863 56.287 -0.182 0.000 0.933 411 K CB -0.263 32.085 32.500 -0.254 0.000 0.721 411 K HN 0.587 nan 8.250 nan 0.000 0.447 412 Y N 0.946 121.288 120.300 0.071 0.000 2.468 412 Y HA 0.232 4.782 4.550 -0.001 0.000 0.268 412 Y C -0.275 175.712 175.900 0.144 0.000 1.177 412 Y CA -0.301 57.915 58.100 0.195 0.000 1.265 412 Y CB 0.418 39.042 38.460 0.274 0.000 1.103 412 Y HN -0.069 nan 8.280 nan 0.000 0.522 413 R N 0.320 120.867 120.500 0.078 0.000 2.939 413 R HA -0.167 4.172 4.340 -0.001 0.000 0.255 413 R C -2.908 173.472 176.300 0.133 0.000 0.882 413 R CA 0.177 56.284 56.100 0.012 0.000 0.658 413 R CB -1.723 28.476 30.300 -0.168 0.000 1.447 413 R HN 0.270 nan 8.270 nan 0.000 0.506 414 P HA -0.010 nan 4.420 nan 0.000 0.273 414 P C 0.330 177.603 177.300 -0.046 0.000 1.250 414 P CA -0.202 62.832 63.100 -0.109 0.000 0.793 414 P CB 0.404 31.970 31.700 -0.223 0.000 1.011 415 N N -0.426 118.135 118.700 -0.232 0.000 2.322 415 N HA 0.045 4.784 4.740 -0.001 0.000 0.216 415 N C 0.033 175.553 175.510 0.017 0.000 1.144 415 N CA -0.351 52.699 53.050 -0.000 0.000 0.830 415 N CB -1.200 37.321 38.487 0.058 0.000 1.034 415 N HN 0.430 nan 8.380 nan 0.000 0.484 416 C N -2.624 116.605 119.300 -0.119 0.000 3.154 416 C HA 0.759 5.219 4.460 -0.001 0.000 0.312 416 C C -2.969 171.621 174.990 -0.666 0.000 1.349 416 C CA -2.147 56.686 59.018 -0.309 0.000 1.518 416 C CB 1.479 29.056 27.740 -0.272 0.000 1.934 416 C HN -0.006 nan 8.230 nan 0.000 0.462 417 P HA 0.391 nan 4.420 nan 0.000 0.269 417 P C -0.872 176.156 177.300 -0.452 0.000 1.209 417 P CA 0.241 62.708 63.100 -1.056 0.000 0.776 417 P CB 0.240 31.123 31.700 -1.361 0.000 0.876 418 I N 2.391 122.805 120.570 -0.261 0.000 2.328 418 I HA 0.164 4.334 4.170 -0.001 0.000 0.287 418 I C -0.272 175.821 176.117 -0.040 0.000 1.012 418 I CA -0.818 60.412 61.300 -0.117 0.000 1.195 418 I CB 1.232 39.187 38.000 -0.074 0.000 1.350 418 I HN -0.032 nan 8.210 nan 0.000 0.464 419 V N 6.097 126.016 119.914 0.008 0.000 2.408 419 V HA 0.089 4.209 4.120 -0.001 0.000 0.267 419 V C 0.118 176.209 176.094 -0.005 0.000 1.047 419 V CA -0.426 61.901 62.300 0.045 0.000 0.937 419 V CB 1.177 33.096 31.823 0.159 0.000 0.999 419 V HN 0.838 nan 8.190 nan 0.000 0.472 420 C N 7.131 126.409 119.300 -0.037 0.000 2.285 420 C HA 0.638 5.097 4.460 -0.001 0.000 0.335 420 C C 0.116 175.082 174.990 -0.040 0.000 1.267 420 C CA -0.377 58.627 59.018 -0.024 0.000 1.762 420 C CB 0.085 27.819 27.740 -0.010 0.000 2.365 420 C HN 0.689 nan 8.230 nan 0.000 0.527 421 V N 6.961 126.862 119.914 -0.020 0.000 2.364 421 V HA 0.472 4.591 4.120 -0.001 0.000 0.272 421 V C 0.625 176.724 176.094 0.008 0.000 1.036 421 V CA 0.217 62.507 62.300 -0.016 0.000 0.880 421 V CB 1.321 33.122 31.823 -0.037 0.000 0.991 421 V HN 0.988 nan 8.190 nan 0.000 0.460 422 T N 2.362 116.952 114.554 0.059 0.000 2.908 422 T HA 0.417 4.766 4.350 -0.001 0.000 0.290 422 T C 0.919 175.715 174.700 0.160 0.000 1.034 422 T CA 0.225 62.385 62.100 0.099 0.000 1.010 422 T CB 1.816 70.751 68.868 0.112 0.000 1.068 422 T HN 0.808 nan 8.240 nan 0.000 0.481 423 T N 0.939 115.587 114.554 0.156 0.000 3.069 423 T HA 0.380 4.729 4.350 -0.001 0.000 0.252 423 T C 0.639 175.562 174.700 0.372 0.000 1.053 423 T CA -0.158 62.043 62.100 0.168 0.000 0.964 423 T CB 0.031 68.975 68.868 0.126 0.000 1.005 423 T HN 0.410 nan 8.240 nan 0.000 0.532 424 R N 0.519 121.208 120.500 0.314 0.000 2.343 424 R HA 0.531 4.870 4.340 -0.001 0.000 0.320 424 R C 0.318 176.702 176.300 0.140 0.000 0.956 424 R CA -0.720 55.517 56.100 0.229 0.000 0.836 424 R CB 1.279 31.650 30.300 0.119 0.000 1.151 424 R HN -0.035 nan 8.270 nan 0.000 0.450 425 L N 2.717 123.907 121.223 -0.054 0.000 2.141 425 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 425 L C 2.142 178.939 176.870 -0.122 0.000 1.094 425 L CA 1.777 56.458 54.840 -0.265 0.000 0.763 425 L CB -0.412 41.343 42.059 -0.506 0.000 0.908 425 L HN 0.691 nan 8.230 nan 0.000 0.437 426 Q N -1.648 118.111 119.800 -0.067 0.000 2.224 426 Q HA -0.174 4.166 4.340 -0.001 0.000 0.203 426 Q C 1.762 177.752 176.000 -0.016 0.000 0.970 426 Q CA 1.893 57.670 55.803 -0.043 0.000 0.865 426 Q CB 0.085 28.803 28.738 -0.033 0.000 0.922 426 Q HN 0.446 nan 8.270 nan 0.000 0.445 427 T N -0.201 114.359 114.554 0.009 0.000 2.737 427 T HA -0.156 4.194 4.350 -0.001 0.000 0.265 427 T C 1.910 176.622 174.700 0.019 0.000 1.038 427 T CA 1.152 63.267 62.100 0.025 0.000 1.144 427 T CB -0.502 68.396 68.868 0.051 0.000 0.866 427 T HN 0.421 nan 8.240 nan 0.000 0.434 428 C N 1.553 120.863 119.300 0.017 0.000 2.367 428 C HA -0.144 4.316 4.460 -0.001 0.000 0.276 428 C C 2.900 177.887 174.990 -0.006 0.000 1.195 428 C CA 0.860 59.880 59.018 0.003 0.000 1.756 428 C CB -1.015 26.714 27.740 -0.017 0.000 2.046 428 C HN 0.560 nan 8.230 nan 0.000 0.453 429 R N 0.086 120.573 120.500 -0.022 0.000 2.080 429 R HA -0.174 4.165 4.340 -0.001 0.000 0.236 429 R C 2.293 178.593 176.300 -0.000 0.000 1.137 429 R CA 1.581 57.670 56.100 -0.017 0.000 0.943 429 R CB -0.504 29.775 30.300 -0.036 0.000 0.846 429 R HN 0.681 nan 8.270 nan 0.000 0.431 430 Q N 0.472 120.272 119.800 0.001 0.000 2.224 430 Q HA -0.069 4.270 4.340 -0.001 0.000 0.203 430 Q C 2.071 178.087 176.000 0.026 0.000 0.970 430 Q CA 0.854 56.665 55.803 0.013 0.000 0.865 430 Q CB 0.016 28.761 28.738 0.011 0.000 0.922 430 Q HN 0.373 nan 8.270 nan 0.000 0.445 431 L N 0.724 121.961 121.223 0.023 0.000 2.376 431 L HA -0.111 4.228 4.340 -0.001 0.000 0.219 431 L C 1.320 178.210 176.870 0.033 0.000 1.133 431 L CA 0.117 54.973 54.840 0.027 0.000 0.816 431 L CB -0.240 41.832 42.059 0.022 0.000 0.933 431 L HN 0.215 nan 8.230 nan 0.000 0.449 432 N N 0.892 119.613 118.700 0.036 0.000 2.588 432 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 432 N C 1.462 177.006 175.510 0.057 0.000 1.094 432 N CA 1.119 54.197 53.050 0.046 0.000 0.921 432 N CB -0.143 38.370 38.487 0.044 0.000 0.959 432 N HN 0.580 nan 8.380 nan 0.000 0.448 433 I N -4.007 116.598 120.570 0.059 0.000 3.976 433 I HA 0.233 4.403 4.170 -0.001 0.000 0.337 433 I C -0.289 175.852 176.117 0.039 0.000 1.359 433 I CA -0.121 61.217 61.300 0.063 0.000 1.098 433 I CB 0.198 38.255 38.000 0.095 0.000 1.027 433 I HN -0.307 nan 8.210 nan 0.000 0.394 434 T N 3.183 117.757 114.554 0.033 0.000 2.749 434 T HA 0.162 4.512 4.350 -0.001 0.000 0.287 434 T C -0.112 174.600 174.700 0.020 0.000 0.970 434 T CA -0.274 61.837 62.100 0.019 0.000 0.980 434 T CB 1.157 70.035 68.868 0.017 0.000 0.924 434 T HN 0.282 nan 8.240 nan 0.000 0.456 435 Q N 2.255 122.059 119.800 0.007 0.000 2.315 435 Q HA 0.139 4.478 4.340 -0.001 0.000 0.289 435 Q C 1.097 177.110 176.000 0.021 0.000 1.044 435 Q CA 1.364 57.172 55.803 0.009 0.000 0.920 435 Q CB 0.176 28.901 28.738 -0.022 0.000 1.214 435 Q HN 1.085 nan 8.270 nan 0.000 0.392 436 G N 2.591 111.429 108.800 0.063 0.000 2.162 436 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 436 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 436 G C -0.231 174.687 174.900 0.030 0.000 0.976 436 G CA 0.220 45.376 45.100 0.092 0.000 0.655 436 G HN 0.597 nan 8.290 nan 0.000 0.533 437 V N 0.227 120.162 119.914 0.035 0.000 2.513 437 V HA 0.678 4.797 4.120 -0.001 0.000 0.299 437 V C 0.043 176.165 176.094 0.047 0.000 1.035 437 V CA -0.699 61.612 62.300 0.019 0.000 0.889 437 V CB 1.889 33.719 31.823 0.013 0.000 0.988 437 V HN 0.350 nan 8.190 nan 0.000 0.440 438 E N 1.737 121.965 120.200 0.047 0.000 2.248 438 E HA 0.591 4.941 4.350 -0.001 0.000 0.267 438 E C -1.232 175.319 176.600 -0.081 0.000 0.877 438 E CA -0.501 55.933 56.400 0.057 0.000 0.759 438 E CB 2.269 32.115 29.700 0.244 0.000 1.182 438 E HN 0.647 nan 8.360 nan 0.000 0.418 439 S N 1.361 116.984 115.700 -0.127 0.000 2.472 439 S HA 0.457 4.927 4.470 -0.001 0.000 0.303 439 S C -0.561 173.880 174.600 -0.264 0.000 1.099 439 S CA -0.741 57.370 58.200 -0.147 0.000 1.077 439 S CB 1.454 64.629 63.200 -0.042 0.000 1.031 439 S HN 0.226 nan 8.310 nan 0.000 0.487 440 V N 3.844 123.617 119.914 -0.235 0.000 2.448 440 V HA 0.424 4.543 4.120 -0.001 0.000 0.295 440 V C -0.652 175.479 176.094 0.061 0.000 1.025 440 V CA -0.784 61.408 62.300 -0.180 0.000 0.859 440 V CB 1.082 32.756 31.823 -0.247 0.000 0.988 440 V HN 0.837 nan 8.190 nan 0.000 0.431 441 F N 5.848 125.777 119.950 -0.036 0.000 2.438 441 F HA 0.542 5.068 4.527 -0.001 0.000 0.356 441 F C -0.630 175.220 175.800 0.083 0.000 1.099 441 F CA -1.217 56.794 58.000 0.020 0.000 1.185 441 F CB 0.738 39.733 39.000 -0.008 0.000 1.115 441 F HN 0.429 nan 8.300 nan 0.000 0.526 442 F N 6.522 126.070 119.950 -0.671 0.000 2.375 442 F HA 0.255 4.782 4.527 -0.001 0.000 0.361 442 F C -0.252 174.938 175.800 -1.017 0.000 1.117 442 F CA -0.875 56.749 58.000 -0.628 0.000 1.037 442 F CB 0.356 39.178 39.000 -0.296 0.000 1.192 442 F HN 0.380 nan 8.300 nan 0.000 0.452 443 D N 5.220 124.865 120.400 -1.259 0.000 2.416 443 D HA 0.212 4.851 4.640 -0.001 0.000 0.240 443 D C 1.029 177.003 176.300 -0.543 0.000 1.250 443 D CA 0.364 53.841 54.000 -0.871 0.000 0.967 443 D CB 1.227 41.751 40.800 -0.461 0.000 1.059 443 D HN 0.689 nan 8.370 nan 0.000 0.512 444 A N 3.649 126.306 122.820 -0.272 0.000 1.972 444 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 444 A C 1.740 179.188 177.584 -0.227 0.000 1.169 444 A CA 1.086 53.038 52.037 -0.142 0.000 0.635 444 A CB -0.045 18.949 19.000 -0.010 0.000 0.810 444 A HN 0.429 nan 8.150 nan 0.000 0.446 445 D N -0.337 119.970 120.400 -0.154 0.000 2.264 445 D HA -0.111 4.528 4.640 -0.001 0.000 0.208 445 D C 1.928 178.146 176.300 -0.137 0.000 0.966 445 D CA 1.651 55.579 54.000 -0.120 0.000 0.864 445 D CB 0.007 40.785 40.800 -0.037 0.000 0.933 445 D HN 0.844 nan 8.370 nan 0.000 0.499 446 K N -0.745 119.551 120.400 -0.173 0.000 2.435 446 K HA 0.193 4.512 4.320 -0.001 0.000 0.199 446 K C 1.508 177.982 176.600 -0.211 0.000 1.153 446 K CA 0.040 56.227 56.287 -0.166 0.000 0.974 446 K CB 0.134 32.549 32.500 -0.141 0.000 0.997 446 K HN 0.038 nan 8.250 nan 0.000 0.547 447 L N 1.142 122.186 121.223 -0.298 0.000 2.585 447 L HA 0.306 4.645 4.340 -0.001 0.000 0.226 447 L C 0.612 177.381 176.870 -0.169 0.000 1.113 447 L CA 0.273 54.919 54.840 -0.323 0.000 0.876 447 L CB 0.431 42.089 42.059 -0.669 0.000 1.072 447 L HN 0.532 nan 8.230 nan 0.000 0.468 448 G N -0.708 107.990 108.800 -0.170 0.000 2.655 448 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.680 448 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.680 448 G C -0.074 174.761 174.900 -0.109 0.000 1.302 448 G CA -0.528 44.483 45.100 -0.147 0.000 0.872 448 G HN 0.135 nan 8.290 nan 0.000 0.540 449 H N 0.305 119.421 119.070 0.076 0.000 2.551 449 H HA 0.091 4.647 4.556 -0.001 0.000 0.266 449 H C 1.431 176.777 175.328 0.030 0.000 0.964 449 H CA 1.180 57.262 56.048 0.057 0.000 1.180 449 H CB 0.267 30.039 29.762 0.017 0.000 1.408 449 H HN 0.775 nan 8.280 nan 0.000 0.563 450 D N 1.957 122.443 120.400 0.143 0.000 2.737 450 D HA -0.166 4.473 4.640 -0.001 0.000 0.238 450 D C -0.867 175.402 176.300 -0.050 0.000 1.157 450 D CA 0.315 54.349 54.000 0.058 0.000 0.694 450 D CB -1.061 39.699 40.800 -0.067 0.000 1.021 450 D HN 0.413 nan 8.370 nan 0.000 0.420 451 E N -0.058 120.122 120.200 -0.033 0.000 2.384 451 E HA 0.489 4.839 4.350 -0.001 0.000 0.266 451 E C 1.820 178.296 176.600 -0.206 0.000 1.012 451 E CA 0.618 56.950 56.400 -0.112 0.000 0.901 451 E CB 0.582 30.220 29.700 -0.104 0.000 0.967 451 E HN 0.454 nan 8.360 nan 0.000 0.435 452 G N 2.077 110.709 108.800 -0.279 0.000 2.234 452 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.235 452 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.235 452 G C 0.631 175.421 174.900 -0.183 0.000 0.997 452 G CA 0.056 44.971 45.100 -0.309 0.000 0.623 452 G HN 0.420 nan 8.290 nan 0.000 0.514 453 K N -0.816 119.422 120.400 -0.270 0.000 3.572 453 K HA -0.282 4.037 4.320 -0.001 0.000 0.306 453 K C 1.329 177.718 176.600 -0.350 0.000 1.286 453 K CA 2.314 58.357 56.287 -0.408 0.000 1.010 453 K CB -1.605 30.401 32.500 -0.824 0.000 1.268 453 K HN 0.637 nan 8.250 nan 0.000 0.438 454 E N 0.492 120.506 120.200 -0.309 0.000 2.058 454 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 454 E C 1.839 178.282 176.600 -0.262 0.000 0.997 454 E CA 1.993 58.216 56.400 -0.294 0.000 0.801 454 E CB -0.357 29.111 29.700 -0.387 0.000 0.746 454 E HN 0.709 nan 8.360 nan 0.000 0.450 455 H N -0.404 118.591 119.070 -0.126 0.000 2.428 455 H HA 0.136 4.691 4.556 -0.001 0.000 0.296 455 H C 2.023 177.229 175.328 -0.203 0.000 1.062 455 H CA 0.886 56.892 56.048 -0.069 0.000 1.350 455 H CB 0.149 29.955 29.762 0.073 0.000 1.403 455 H HN -0.031 nan 8.280 nan 0.000 0.533 456 R N 0.184 120.431 120.500 -0.421 0.000 2.092 456 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 456 R C 2.205 178.409 176.300 -0.160 0.000 1.119 456 R CA 1.104 56.905 56.100 -0.498 0.000 0.970 456 R CB -0.132 29.800 30.300 -0.614 0.000 0.864 456 R HN 0.142 nan 8.270 nan 0.000 0.440 457 V N 1.013 120.860 119.914 -0.113 0.000 2.270 457 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 457 V C 2.470 178.581 176.094 0.029 0.000 1.043 457 V CA 1.963 64.257 62.300 -0.009 0.000 1.014 457 V CB -0.811 31.028 31.823 0.026 0.000 0.645 457 V HN 0.393 nan 8.190 nan 0.000 0.447 458 A N 0.305 123.143 122.820 0.029 0.000 1.892 458 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 458 A C 2.437 180.081 177.584 0.099 0.000 1.188 458 A CA 2.596 54.674 52.037 0.068 0.000 0.631 458 A CB -0.999 18.054 19.000 0.088 0.000 0.822 458 A HN 0.633 nan 8.150 nan 0.000 0.447 459 A N -0.956 121.935 122.820 0.120 0.000 1.978 459 A HA 0.093 4.413 4.320 -0.001 0.000 0.220 459 A C 2.341 180.014 177.584 0.148 0.000 1.170 459 A CA 2.072 54.202 52.037 0.156 0.000 0.636 459 A CB -1.172 17.966 19.000 0.230 0.000 0.810 459 A HN 0.779 nan 8.150 nan 0.000 0.448 460 G N -1.128 107.739 108.800 0.111 0.000 2.426 460 G HA2 0.061 4.020 3.960 -0.001 0.000 0.214 460 G HA3 0.061 4.020 3.960 -0.001 0.000 0.214 460 G C 1.442 176.451 174.900 0.181 0.000 1.156 460 G CA 0.923 46.104 45.100 0.134 0.000 0.802 460 G HN 0.278 nan 8.290 nan 0.000 0.534 461 V N 0.908 120.898 119.914 0.126 0.000 2.343 461 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 461 V C 2.676 178.835 176.094 0.108 0.000 1.051 461 V CA 2.271 64.636 62.300 0.108 0.000 1.036 461 V CB -0.131 31.737 31.823 0.075 0.000 0.654 461 V HN 0.435 nan 8.190 nan 0.000 0.451 462 E N 0.126 120.395 120.200 0.114 0.000 2.072 462 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 462 E C 1.897 178.558 176.600 0.102 0.000 0.985 462 E CA 1.399 57.854 56.400 0.091 0.000 0.801 462 E CB -0.472 29.284 29.700 0.092 0.000 0.750 462 E HN 0.535 nan 8.360 nan 0.000 0.452 463 F N 0.564 120.529 119.950 0.026 0.000 2.126 463 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 463 F C 2.004 177.794 175.800 -0.016 0.000 1.096 463 F CA 1.785 59.794 58.000 0.015 0.000 1.255 463 F CB -0.511 38.519 39.000 0.049 0.000 0.997 463 F HN 0.116 nan 8.300 nan 0.000 0.479 464 A N 0.202 123.094 122.820 0.120 0.000 1.969 464 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 464 A C 2.288 179.800 177.584 -0.121 0.000 1.169 464 A CA 1.272 53.344 52.037 0.058 0.000 0.635 464 A CB -0.538 18.605 19.000 0.239 0.000 0.810 464 A HN 0.349 nan 8.150 nan 0.000 0.445 465 K N 0.395 120.751 120.400 -0.073 0.000 2.025 465 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 465 K C 2.443 178.936 176.600 -0.178 0.000 1.049 465 K CA 1.648 57.881 56.287 -0.091 0.000 0.933 465 K CB -0.377 32.102 32.500 -0.036 0.000 0.714 465 K HN 0.659 nan 8.250 nan 0.000 0.438 466 S N 0.962 116.532 115.700 -0.216 0.000 2.419 466 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 466 S C 1.710 176.079 174.600 -0.386 0.000 1.016 466 S CA 0.926 58.976 58.200 -0.249 0.000 0.974 466 S CB 0.031 63.105 63.200 -0.210 0.000 0.786 466 S HN 0.083 nan 8.310 nan 0.000 0.492 467 K N 0.691 120.716 120.400 -0.624 0.000 2.400 467 K HA 0.217 4.537 4.320 -0.001 0.000 0.194 467 K C 1.451 177.623 176.600 -0.713 0.000 1.033 467 K CA 0.682 56.467 56.287 -0.837 0.000 1.021 467 K CB -0.235 31.387 32.500 -1.463 0.000 0.808 467 K HN 0.630 nan 8.250 nan 0.000 0.505 468 G N 1.078 109.597 108.800 -0.468 0.000 2.141 468 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 468 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 468 G C 0.575 175.422 174.900 -0.089 0.000 0.982 468 G CA 0.320 45.283 45.100 -0.228 0.000 0.662 468 G HN 0.198 nan 8.290 nan 0.000 0.527 469 Y N -0.064 120.200 120.300 -0.060 0.000 2.263 469 Y HA 0.284 4.833 4.550 -0.001 0.000 0.292 469 Y C 1.822 177.701 175.900 -0.035 0.000 1.130 469 Y CA 0.717 58.791 58.100 -0.043 0.000 1.179 469 Y CB -0.404 38.015 38.460 -0.068 0.000 0.998 469 Y HN 0.749 nan 8.280 nan 0.000 0.532 470 V N -1.747 118.224 119.914 0.094 0.000 2.709 470 V HA 0.592 4.712 4.120 -0.001 0.000 0.308 470 V C -0.777 175.319 176.094 0.004 0.000 1.062 470 V CA -1.300 61.028 62.300 0.046 0.000 0.901 470 V CB 1.949 33.803 31.823 0.052 0.000 1.003 470 V HN 0.047 nan 8.190 nan 0.000 0.425 471 Q N 1.088 120.884 119.800 -0.007 0.000 2.306 471 Q HA 0.532 4.871 4.340 -0.001 0.000 0.269 471 Q C -0.292 175.691 176.000 -0.029 0.000 1.053 471 Q CA -0.953 54.838 55.803 -0.021 0.000 0.879 471 Q CB 2.000 30.724 28.738 -0.023 0.000 1.344 471 Q HN 0.850 nan 8.270 nan 0.000 0.464 472 T N 0.759 115.295 114.554 -0.030 0.000 2.871 472 T HA 0.211 4.560 4.350 -0.001 0.000 0.296 472 T C 0.926 175.590 174.700 -0.058 0.000 0.998 472 T CA 1.436 63.515 62.100 -0.035 0.000 1.162 472 T CB -0.078 68.773 68.868 -0.028 0.000 0.947 472 T HN 0.923 nan 8.240 nan 0.000 0.536 473 G N 3.324 112.074 108.800 -0.082 0.000 2.195 473 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.224 473 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.224 473 G C -0.118 174.641 174.900 -0.235 0.000 0.990 473 G CA -0.359 44.657 45.100 -0.140 0.000 0.639 473 G HN 0.652 nan 8.290 nan 0.000 0.514 474 D N -0.264 120.035 120.400 -0.169 0.000 2.354 474 D HA 0.549 5.188 4.640 -0.001 0.000 0.247 474 D C 0.060 176.250 176.300 -0.185 0.000 1.138 474 D CA 0.048 53.941 54.000 -0.178 0.000 0.958 474 D CB 0.421 41.187 40.800 -0.058 0.000 1.144 474 D HN 0.098 nan 8.370 nan 0.000 0.458 475 Y N -0.039 120.255 120.300 -0.009 0.000 2.334 475 Y HA 0.316 4.866 4.550 -0.001 0.000 0.328 475 Y C 0.385 176.272 175.900 -0.022 0.000 1.130 475 Y CA -0.903 57.187 58.100 -0.016 0.000 1.163 475 Y CB 1.348 39.795 38.460 -0.022 0.000 1.207 475 Y HN 0.197 nan 8.280 nan 0.000 0.471 476 C N 3.708 123.110 119.300 0.170 0.000 2.498 476 C HA 0.814 5.273 4.460 -0.001 0.000 0.316 476 C C -0.952 174.057 174.990 0.033 0.000 1.209 476 C CA -0.663 58.400 59.018 0.074 0.000 1.518 476 C CB 0.123 27.901 27.740 0.063 0.000 2.147 476 C HN 0.597 nan 8.230 nan 0.000 0.483 477 V N 6.611 126.518 119.914 -0.012 0.000 2.347 477 V HA 0.467 4.586 4.120 -0.001 0.000 0.280 477 V C -0.144 175.920 176.094 -0.051 0.000 1.021 477 V CA -0.275 61.995 62.300 -0.050 0.000 0.847 477 V CB 1.381 33.156 31.823 -0.080 0.000 0.990 477 V HN 0.720 nan 8.190 nan 0.000 0.444 478 V N 6.899 126.773 119.914 -0.067 0.000 2.417 478 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 478 V C -0.228 175.766 176.094 -0.168 0.000 1.024 478 V CA -0.433 61.821 62.300 -0.077 0.000 0.861 478 V CB 1.801 33.599 31.823 -0.041 0.000 0.985 478 V HN 0.688 nan 8.190 nan 0.000 0.436 479 I N 6.268 126.761 120.570 -0.128 0.000 2.410 479 I HA 0.662 4.831 4.170 -0.001 0.000 0.286 479 I C -0.120 175.944 176.117 -0.087 0.000 1.009 479 I CA -0.180 61.031 61.300 -0.149 0.000 1.111 479 I CB 1.174 39.139 38.000 -0.058 0.000 1.262 479 I HN 0.995 nan 8.210 nan 0.000 0.443 480 H N 4.301 123.355 119.070 -0.028 0.000 3.234 480 H HA 0.872 5.427 4.556 -0.001 0.000 0.280 480 H C -1.058 174.239 175.328 -0.051 0.000 1.601 480 H CA -0.973 55.053 56.048 -0.036 0.000 1.198 480 H CB 0.615 30.350 29.762 -0.046 0.000 1.840 480 H HN 0.472 nan 8.280 nan 0.000 0.681 481 A N 0.220 123.177 122.820 0.229 0.000 2.269 481 A HA 0.512 4.832 4.320 -0.001 0.000 0.319 481 A C -0.424 177.255 177.584 0.158 0.000 1.110 481 A CA -0.072 52.007 52.037 0.070 0.000 0.847 481 A CB 0.127 19.086 19.000 -0.069 0.000 1.161 481 A HN 0.846 nan 8.150 nan 0.000 0.497 482 D N -0.849 119.559 120.400 0.014 0.000 2.398 482 D HA 0.099 4.738 4.640 -0.001 0.000 0.264 482 D C 0.571 176.894 176.300 0.038 0.000 1.263 482 D CA 0.048 54.023 54.000 -0.041 0.000 1.037 482 D CB -0.036 40.697 40.800 -0.112 0.000 1.101 482 D HN 0.453 nan 8.370 nan 0.000 0.551 483 H N -1.543 117.509 119.070 -0.030 0.000 2.495 483 H HA 0.025 4.581 4.556 -0.001 0.000 0.287 483 H C 1.602 176.900 175.328 -0.049 0.000 1.033 483 H CA 0.983 57.006 56.048 -0.043 0.000 1.307 483 H CB -0.040 29.701 29.762 -0.036 0.000 1.401 483 H HN 0.477 nan 8.280 nan 0.000 0.555 484 K N 0.786 121.218 120.400 0.054 0.000 2.063 484 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 484 K C 0.411 176.989 176.600 -0.037 0.000 1.039 484 K CA 0.236 56.527 56.287 0.007 0.000 0.957 484 K CB 0.180 32.678 32.500 -0.003 0.000 0.764 484 K HN -0.074 nan 8.250 nan 0.000 0.447 485 V N 3.964 123.828 119.914 -0.084 0.000 2.644 485 V HA -0.059 4.060 4.120 -0.001 0.000 0.305 485 V C 0.031 176.010 176.094 -0.191 0.000 1.053 485 V CA 0.633 62.824 62.300 -0.183 0.000 1.186 485 V CB 0.553 32.176 31.823 -0.333 0.000 0.895 485 V HN 0.274 nan 8.190 nan 0.000 0.490 486 K N 3.354 123.656 120.400 -0.164 0.000 2.324 486 K HA 0.656 4.976 4.320 -0.001 0.000 0.253 486 K C 0.814 177.377 176.600 -0.062 0.000 0.932 486 K CA 0.053 56.279 56.287 -0.101 0.000 0.799 486 K CB 1.702 34.178 32.500 -0.041 0.000 1.154 486 K HN 0.884 nan 8.250 nan 0.000 0.425 487 G N 1.571 110.361 108.800 -0.016 0.000 2.238 487 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 487 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 487 G C -0.440 174.590 174.900 0.217 0.000 0.996 487 G CA 0.563 45.728 45.100 0.108 0.000 0.632 487 G HN 0.665 nan 8.290 nan 0.000 0.503 488 Y N -2.516 117.799 120.300 0.025 0.000 2.713 488 Y HA 0.757 5.306 4.550 -0.001 0.000 0.335 488 Y C -0.347 175.573 175.900 0.032 0.000 1.222 488 Y CA -1.241 56.876 58.100 0.028 0.000 1.061 488 Y CB 0.588 39.063 38.460 0.025 0.000 1.314 488 Y HN 1.039 nan 8.280 nan 0.000 0.453 489 A N 1.432 124.345 122.820 0.155 0.000 2.276 489 A HA 0.421 4.740 4.320 -0.001 0.000 0.300 489 A C -0.102 177.551 177.584 0.114 0.000 1.235 489 A CA -0.204 51.869 52.037 0.060 0.000 0.867 489 A CB -0.587 18.457 19.000 0.073 0.000 1.137 489 A HN 0.975 nan 8.150 nan 0.000 0.527 490 N N 1.405 120.097 118.700 -0.013 0.000 2.177 490 N HA 0.133 4.872 4.740 -0.001 0.000 0.218 490 N C -0.069 175.437 175.510 -0.007 0.000 1.182 490 N CA -0.247 52.831 53.050 0.046 0.000 0.882 490 N CB 0.464 38.954 38.487 0.006 0.000 1.052 490 N HN 0.633 nan 8.380 nan 0.000 0.519 491 Q N 1.221 120.988 119.800 -0.055 0.000 2.305 491 Q HA 0.269 4.608 4.340 -0.001 0.000 0.271 491 Q C -1.492 174.409 176.000 -0.165 0.000 1.046 491 Q CA -0.729 55.008 55.803 -0.110 0.000 0.798 491 Q CB 2.097 30.754 28.738 -0.136 0.000 1.286 491 Q HN 0.353 nan 8.270 nan 0.000 0.435 492 T N 0.970 115.440 114.554 -0.139 0.000 2.887 492 T HA 0.807 5.156 4.350 -0.001 0.000 0.288 492 T C -0.755 173.857 174.700 -0.147 0.000 1.021 492 T CA -0.908 61.101 62.100 -0.151 0.000 1.000 492 T CB 1.354 70.159 68.868 -0.104 0.000 1.034 492 T HN 0.693 nan 8.240 nan 0.000 0.467 493 R N 2.228 122.637 120.500 -0.151 0.000 2.621 493 R HA 0.598 4.938 4.340 -0.001 0.000 0.284 493 R C -1.375 174.871 176.300 -0.090 0.000 0.998 493 R CA -1.025 55.008 56.100 -0.111 0.000 0.895 493 R CB 1.402 31.641 30.300 -0.102 0.000 1.195 493 R HN 0.642 nan 8.270 nan 0.000 0.450 494 I N 4.420 124.937 120.570 -0.088 0.000 2.306 494 I HA 0.209 4.378 4.170 -0.001 0.000 0.288 494 I C -0.391 175.710 176.117 -0.028 0.000 1.036 494 I CA -0.963 60.282 61.300 -0.093 0.000 1.221 494 I CB 0.989 38.866 38.000 -0.205 0.000 1.385 494 I HN 0.457 nan 8.210 nan 0.000 0.472 495 L N 5.468 126.713 121.223 0.036 0.000 2.322 495 L HA 0.693 5.032 4.340 -0.001 0.000 0.269 495 L C -0.713 176.262 176.870 0.174 0.000 1.012 495 L CA -0.977 53.912 54.840 0.082 0.000 0.815 495 L CB 0.729 42.819 42.059 0.051 0.000 1.295 495 L HN 0.295 nan 8.230 nan 0.000 0.438 496 L N 2.633 123.949 121.223 0.155 0.000 2.276 496 L HA 0.578 4.918 4.340 -0.001 0.000 0.286 496 L C -0.119 176.781 176.870 0.049 0.000 1.061 496 L CA -0.292 54.618 54.840 0.116 0.000 0.807 496 L CB 1.329 43.437 42.059 0.083 0.000 1.177 496 L HN 0.623 nan 8.230 nan 0.000 0.429 497 V N 2.418 122.346 119.914 0.023 0.000 2.614 497 V HA 0.455 4.574 4.120 -0.001 0.000 0.291 497 V C 0.363 176.456 176.094 -0.001 0.000 1.049 497 V CA -0.688 61.622 62.300 0.016 0.000 1.038 497 V CB 0.420 32.253 31.823 0.018 0.000 0.980 497 V HN 0.831 nan 8.190 nan 0.000 0.481 498 E N 0.000 120.204 120.200 0.006 0.000 2.725 498 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 498 E CA 0.000 56.401 56.400 0.001 0.000 0.976 498 E CB 0.000 29.705 29.700 0.008 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440