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 2acx_1_A DATA FIRST_RESID 14 DATA SEQUENCE KARXXXXXXX KGKSKKWRQM LQFPHISQCE ELRLSLERDY HSLCERNPIG DATA SEQUENCE RLLFREFCAT RPELSRCVAF LDGVAEYEVT PDDKRKACGR NLTQNFLSHT DATA SEQUENCE GPDLIPEVPR QLVTNCTQRL EQGPCKDLFQ ELTRLTHEYL SVAPFADYLD DATA SEQUENCE SIYFNRFLQW KWLERQPVTK NTFRQYRVLG KGGFGEVCAC QVRATGKMYA DATA SEQUENCE CKKLEKKRIK KRKGEAMALN EKQILEKVNS RFVVSLAYAY ETKDALCLVL DATA SEQUENCE TLMNGGDLKF HIYHMGQAGF PEARAVFYAA EICCGLEDLH RERIVYRDLK DATA SEQUENCE PENILLDDHG HIRISDLGLA VHVPEGQTIK GRVGTVGYMA PEVVKNERYT DATA SEQUENCE FSPDWWALGC LLYEMIAGQS PFQQRKKKIK REEVERLVKE VPEEYSERFS DATA SEQUENCE PQARSLCSQL LCKDPAERLG CRGGSAREVK EHPLFKKLNF KRLGAGMLEP DATA SEQUENCE PFKPDPQAIY CXXXXXXXXX XXXXXXXXEP TDQDFYQKFA TGSVPIPWQN DATA SEQUENCE EMVETECFQE LNVFGLDGS 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.598 176.600 -0.003 0.000 0.988 14 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 14 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 15 A N 3.086 125.903 122.820 -0.004 0.000 2.269 15 A HA 0.887 5.209 4.320 0.004 0.000 0.319 15 A C -0.511 177.077 177.584 0.007 0.000 1.110 15 A CA -0.590 51.447 52.037 0.000 0.000 0.847 15 A CB 0.850 19.845 19.000 -0.007 0.000 1.161 15 A HN 0.823 nan 8.150 nan 0.000 0.497 25 G N 0.973 109.742 108.800 -0.051 0.000 2.284 25 G HA2 -0.332 3.631 3.960 0.004 0.000 0.247 25 G HA3 -0.332 3.631 3.960 0.004 0.000 0.247 25 G C 0.038 174.923 174.900 -0.025 0.000 1.012 25 G CA 0.037 45.127 45.100 -0.016 0.000 0.618 25 G HN 0.275 nan 8.290 nan 0.000 0.521 26 K N 1.720 122.056 120.400 -0.106 0.000 2.489 26 K HA 0.380 4.703 4.320 0.004 0.000 0.278 26 K C 1.138 177.740 176.600 0.003 0.000 1.000 26 K CA 0.591 56.792 56.287 -0.142 0.000 1.012 26 K CB 0.795 32.999 32.500 -0.492 0.000 0.903 26 K HN 0.440 nan 8.250 nan 0.000 0.485 27 S N 2.253 117.999 115.700 0.077 0.000 2.558 27 S HA -0.049 4.423 4.470 0.004 0.000 0.287 27 S C 0.907 175.644 174.600 0.227 0.000 1.321 27 S CA 0.075 58.352 58.200 0.129 0.000 1.048 27 S CB 0.631 63.904 63.200 0.121 0.000 0.844 27 S HN 0.572 nan 8.310 nan 0.000 0.512 28 K N 2.411 122.911 120.400 0.165 0.000 2.209 28 K HA -0.044 4.279 4.320 0.004 0.000 0.204 28 K C 1.511 178.195 176.600 0.141 0.000 1.048 28 K CA 1.309 57.699 56.287 0.171 0.000 0.940 28 K CB -0.090 32.466 32.500 0.092 0.000 0.729 28 K HN 0.576 nan 8.250 nan 0.000 0.451 29 K N 0.571 121.038 120.400 0.112 0.000 2.522 29 K HA -0.036 4.287 4.320 0.004 0.000 0.194 29 K C 1.396 178.028 176.600 0.053 0.000 1.026 29 K CA 0.052 56.364 56.287 0.042 0.000 1.119 29 K CB 0.089 32.606 32.500 0.027 0.000 0.856 29 K HN 0.409 nan 8.250 nan 0.000 0.513 30 W N 0.933 122.224 121.300 -0.015 0.000 2.363 30 W HA -0.170 4.492 4.660 0.004 0.000 0.296 30 W C 0.903 177.404 176.519 -0.030 0.000 1.212 30 W CA 0.559 57.896 57.345 -0.013 0.000 1.260 30 W CB -0.616 28.845 29.460 0.001 0.000 1.131 30 W HN -0.015 nan 8.180 nan 0.000 0.530 31 R N 0.900 120.936 120.500 -0.774 0.000 2.120 31 R HA -0.136 4.207 4.340 0.004 0.000 0.234 31 R C 2.476 178.544 176.300 -0.386 0.000 1.123 31 R CA 2.138 57.754 56.100 -0.808 0.000 0.975 31 R CB -0.404 29.349 30.300 -0.912 0.000 0.866 31 R HN 0.400 nan 8.270 nan 0.000 0.446 32 Q N -0.091 119.560 119.800 -0.247 0.000 2.187 32 Q HA -0.010 4.332 4.340 0.004 0.000 0.199 32 Q C 2.075 178.020 176.000 -0.091 0.000 0.957 32 Q CA 1.047 56.757 55.803 -0.155 0.000 0.857 32 Q CB 0.027 28.701 28.738 -0.107 0.000 0.929 32 Q HN 0.338 nan 8.270 nan 0.000 0.453 33 M N 0.235 119.812 119.600 -0.039 0.000 2.213 33 M HA -0.117 4.366 4.480 0.004 0.000 0.263 33 M C 1.439 177.759 176.300 0.034 0.000 1.062 33 M CA 1.306 56.615 55.300 0.016 0.000 1.105 33 M CB -0.003 32.635 32.600 0.062 0.000 1.385 33 M HN 0.176 nan 8.290 nan 0.000 0.417 34 L N -0.032 121.193 121.223 0.003 0.000 2.653 34 L HA 0.130 4.472 4.340 0.004 0.000 0.231 34 L C 0.914 177.616 176.870 -0.279 0.000 1.153 34 L CA -0.385 54.434 54.840 -0.035 0.000 0.933 34 L CB -0.343 41.751 42.059 0.058 0.000 1.175 34 L HN 0.304 nan 8.230 nan 0.000 0.473 35 Q N 1.193 120.843 119.800 -0.250 0.000 2.283 35 Q HA 0.001 4.344 4.340 0.004 0.000 0.301 35 Q C -0.453 175.395 176.000 -0.254 0.000 1.063 35 Q CA 0.152 55.764 55.803 -0.319 0.000 0.952 35 Q CB 0.412 29.031 28.738 -0.199 0.000 1.166 35 Q HN 0.157 nan 8.270 nan 0.000 0.381 36 F N 5.169 124.985 119.950 -0.223 0.000 2.496 36 F HA 0.236 4.765 4.527 0.004 0.000 0.344 36 F C -1.232 174.320 175.800 -0.414 0.000 1.155 36 F CA -1.732 56.088 58.000 -0.301 0.000 1.302 36 F CB 0.314 39.129 39.000 -0.309 0.000 1.159 36 F HN 0.629 nan 8.300 nan 0.000 0.595 37 P HA 0.126 nan 4.420 nan 0.000 0.277 37 P C -1.061 175.935 177.300 -0.506 0.000 1.271 37 P CA -0.334 62.239 63.100 -0.878 0.000 0.795 37 P CB 0.516 31.113 31.700 -1.838 0.000 1.101 38 H N -0.601 118.230 119.070 -0.398 0.000 2.757 38 H HA 0.060 4.619 4.556 0.004 0.000 0.370 38 H C 1.667 176.826 175.328 -0.282 0.000 1.172 38 H CA -0.794 55.095 56.048 -0.264 0.000 1.426 38 H CB 0.578 30.224 29.762 -0.193 0.000 1.438 38 H HN 0.214 nan 8.280 nan 0.000 0.612 39 I N 0.993 121.528 120.570 -0.058 0.000 2.315 39 I HA -0.245 3.927 4.170 0.004 0.000 0.248 39 I C 2.458 178.525 176.117 -0.084 0.000 1.117 39 I CA 1.261 62.498 61.300 -0.104 0.000 1.404 39 I CB -1.220 36.733 38.000 -0.079 0.000 1.071 39 I HN 0.632 nan 8.210 nan 0.000 0.419 40 S N 0.874 116.543 115.700 -0.052 0.000 2.382 40 S HA -0.252 4.221 4.470 0.004 0.000 0.228 40 S C 1.848 176.431 174.600 -0.028 0.000 1.027 40 S CA 0.967 59.148 58.200 -0.033 0.000 0.991 40 S CB -0.779 62.404 63.200 -0.028 0.000 0.823 40 S HN 0.507 nan 8.310 nan 0.000 0.469 41 Q N -0.159 119.605 119.800 -0.059 0.000 2.297 41 Q HA -0.050 4.293 4.340 0.004 0.000 0.208 41 Q C 1.432 177.394 176.000 -0.063 0.000 0.981 41 Q CA 1.291 57.043 55.803 -0.084 0.000 0.876 41 Q CB -0.520 28.037 28.738 -0.302 0.000 0.921 41 Q HN 0.681 nan 8.270 nan 0.000 0.446 42 C N -0.024 119.215 119.300 -0.103 0.000 2.673 42 C HA 0.085 4.548 4.460 0.004 0.000 0.274 42 C C 1.949 176.951 174.990 0.020 0.000 1.276 42 C CA -0.418 58.584 59.018 -0.027 0.000 1.701 42 C CB -0.585 27.094 27.740 -0.101 0.000 1.836 42 C HN 0.459 nan 8.230 nan 0.000 0.596 43 E N 2.391 122.606 120.200 0.025 0.000 2.051 43 E HA -0.164 4.189 4.350 0.004 0.000 0.189 43 E C 2.209 178.840 176.600 0.052 0.000 0.979 43 E CA 1.673 58.093 56.400 0.033 0.000 0.803 43 E CB -0.180 29.533 29.700 0.023 0.000 0.761 43 E HN 0.770 nan 8.360 nan 0.000 0.451 44 E N 0.165 120.401 120.200 0.060 0.000 2.077 44 E HA -0.225 4.128 4.350 0.004 0.000 0.193 44 E C 2.105 178.746 176.600 0.069 0.000 0.989 44 E CA 1.244 57.680 56.400 0.060 0.000 0.800 44 E CB -0.511 29.224 29.700 0.058 0.000 0.746 44 E HN 0.264 nan 8.360 nan 0.000 0.452 45 L N 1.756 123.029 121.223 0.083 0.000 2.042 45 L HA -0.186 4.157 4.340 0.004 0.000 0.210 45 L C 2.722 179.647 176.870 0.091 0.000 1.076 45 L CA 2.145 57.035 54.840 0.083 0.000 0.749 45 L CB -0.800 41.322 42.059 0.105 0.000 0.893 45 L HN 0.201 nan 8.230 nan 0.000 0.432 46 R N -0.520 120.034 120.500 0.090 0.000 2.148 46 R HA -0.235 4.108 4.340 0.004 0.000 0.230 46 R C 2.342 178.727 176.300 0.141 0.000 1.120 46 R CA 2.623 58.809 56.100 0.142 0.000 0.902 46 R CB -0.834 29.551 30.300 0.143 0.000 0.839 46 R HN 0.405 nan 8.270 nan 0.000 0.431 47 L N 0.982 122.266 121.223 0.101 0.000 2.081 47 L HA -0.238 4.105 4.340 0.004 0.000 0.212 47 L C 2.872 179.791 176.870 0.081 0.000 1.080 47 L CA 1.813 56.702 54.840 0.082 0.000 0.754 47 L CB -0.568 41.526 42.059 0.058 0.000 0.893 47 L HN 0.465 nan 8.230 nan 0.000 0.433 48 S N -0.245 115.502 115.700 0.078 0.000 2.387 48 S HA -0.137 4.335 4.470 0.004 0.000 0.230 48 S C 0.971 175.624 174.600 0.089 0.000 1.035 48 S CA 0.671 58.913 58.200 0.071 0.000 1.014 48 S CB -0.391 62.844 63.200 0.059 0.000 0.836 48 S HN 0.224 nan 8.310 nan 0.000 0.466 49 L N 1.517 122.815 121.223 0.125 0.000 2.418 49 L HA 0.405 4.748 4.340 0.004 0.000 0.265 49 L C 0.377 177.341 176.870 0.157 0.000 1.143 49 L CA -0.477 54.459 54.840 0.159 0.000 0.809 49 L CB 0.704 42.908 42.059 0.242 0.000 1.124 49 L HN 0.324 nan 8.230 nan 0.000 0.456 50 E N 2.157 122.448 120.200 0.151 0.000 2.259 50 E HA 0.069 4.421 4.350 0.004 0.000 0.281 50 E C -0.084 176.617 176.600 0.169 0.000 1.037 50 E CA -0.527 55.952 56.400 0.132 0.000 0.854 50 E CB 0.727 30.491 29.700 0.105 0.000 1.051 50 E HN 0.314 nan 8.360 nan 0.000 0.409 51 R N 4.023 124.617 120.500 0.157 0.000 3.688 51 R HA 0.039 4.382 4.340 0.004 0.000 0.194 51 R C -1.102 175.369 176.300 0.285 0.000 1.677 51 R CA 0.062 56.287 56.100 0.209 0.000 1.351 51 R CB -0.361 30.019 30.300 0.133 0.000 1.338 51 R HN 0.430 nan 8.270 nan 0.000 0.731 52 D N 0.706 121.258 120.400 0.253 0.000 2.471 52 D HA -0.012 4.631 4.640 0.004 0.000 0.245 52 D C 0.538 176.809 176.300 -0.047 0.000 1.116 52 D CA -0.623 53.446 54.000 0.115 0.000 0.853 52 D CB 0.741 41.584 40.800 0.071 0.000 1.123 52 D HN 0.283 nan 8.370 nan 0.000 0.540 53 Y N 4.180 124.125 120.300 -0.592 0.000 2.128 53 Y HA -0.245 4.307 4.550 0.004 0.000 0.284 53 Y C 1.893 177.483 175.900 -0.517 0.000 1.154 53 Y CA 2.362 59.804 58.100 -1.097 0.000 1.149 53 Y CB -0.450 37.164 38.460 -1.410 0.000 0.976 53 Y HN 0.752 nan 8.280 nan 0.000 0.505 54 H N -0.678 118.153 119.070 -0.399 0.000 2.352 54 H HA -0.155 4.405 4.556 0.006 0.000 0.299 54 H C 2.517 177.622 175.328 -0.371 0.000 1.097 54 H CA 2.045 57.847 56.048 -0.411 0.000 1.311 54 H CB -0.583 29.062 29.762 -0.194 0.000 1.377 54 H HN 0.388 nan 8.280 nan 0.000 0.504 55 S N -0.822 114.653 115.700 -0.376 0.000 2.338 55 S HA -0.057 4.416 4.470 0.004 0.000 0.218 55 S C 2.255 176.681 174.600 -0.290 0.000 1.032 55 S CA 1.199 59.212 58.200 -0.313 0.000 0.999 55 S CB -0.406 62.734 63.200 -0.099 0.000 0.905 55 S HN 0.477 nan 8.310 nan 0.000 0.439 56 L N 0.336 121.416 121.223 -0.239 0.000 2.201 56 L HA -0.042 4.300 4.340 0.004 0.000 0.212 56 L C 1.922 178.562 176.870 -0.384 0.000 1.105 56 L CA 0.789 55.493 54.840 -0.226 0.000 0.775 56 L CB -0.325 41.735 42.059 0.002 0.000 0.913 56 L HN 0.493 nan 8.230 nan 0.000 0.440 57 C N -1.927 116.999 119.300 -0.623 0.000 3.559 57 C HA 0.155 4.617 4.460 0.004 0.000 0.314 57 C C 1.987 176.593 174.990 -0.641 0.000 1.419 57 C CA -0.463 58.092 59.018 -0.771 0.000 1.775 57 C CB 0.149 27.018 27.740 -1.451 0.000 2.430 57 C HN 0.472 nan 8.230 nan 0.000 0.686 58 E N 0.735 120.557 120.200 -0.631 0.000 2.520 58 E HA 0.096 4.448 4.350 0.004 0.000 0.201 58 E C 1.910 178.292 176.600 -0.363 0.000 0.894 58 E CA -0.092 56.051 56.400 -0.429 0.000 1.161 58 E CB 0.077 29.533 29.700 -0.407 0.000 1.137 58 E HN 0.395 nan 8.360 nan 0.000 0.510 59 R N 1.461 121.670 120.500 -0.485 0.000 2.062 59 R HA 0.087 4.430 4.340 0.004 0.000 0.229 59 R C 0.701 176.893 176.300 -0.181 0.000 1.128 59 R CA 0.540 56.444 56.100 -0.327 0.000 0.960 59 R CB -0.420 29.672 30.300 -0.346 0.000 0.855 59 R HN 0.120 nan 8.270 nan 0.000 0.432 60 N N 2.711 121.326 118.700 -0.141 0.000 2.427 60 N HA -0.007 4.736 4.740 0.004 0.000 0.269 60 N C -2.080 173.402 175.510 -0.046 0.000 1.235 60 N CA -0.952 52.090 53.050 -0.014 0.000 0.934 60 N CB 1.005 39.580 38.487 0.147 0.000 1.121 60 N HN -0.029 nan 8.380 nan 0.000 0.480 61 P HA -0.168 nan 4.420 nan 0.000 0.216 61 P C 1.172 178.352 177.300 -0.200 0.000 1.153 61 P CA 1.075 64.092 63.100 -0.138 0.000 0.858 61 P CB 0.319 31.924 31.700 -0.159 0.000 0.789 62 I N -1.345 119.104 120.570 -0.202 0.000 2.439 62 I HA -0.103 4.070 4.170 0.004 0.000 0.251 62 I C 2.399 178.545 176.117 0.050 0.000 1.139 62 I CA 1.372 62.475 61.300 -0.330 0.000 1.438 62 I CB -0.906 36.864 38.000 -0.384 0.000 1.085 62 I HN 0.005 nan 8.210 nan 0.000 0.427 63 G N 0.602 109.524 108.800 0.204 0.000 2.418 63 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 63 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 63 G C 1.734 176.618 174.900 -0.026 0.000 1.158 63 G CA 0.595 45.718 45.100 0.038 0.000 0.771 63 G HN 0.262 nan 8.290 nan 0.000 0.545 64 R N -0.051 120.404 120.500 -0.075 0.000 2.080 64 R HA 0.002 4.345 4.340 0.004 0.000 0.236 64 R C 2.560 178.873 176.300 0.023 0.000 1.137 64 R CA 1.366 57.431 56.100 -0.057 0.000 0.943 64 R CB -0.431 29.812 30.300 -0.094 0.000 0.846 64 R HN 0.383 nan 8.270 nan 0.000 0.431 65 L N 0.525 121.739 121.223 -0.015 0.000 2.046 65 L HA -0.200 4.142 4.340 0.004 0.000 0.208 65 L C 2.486 179.460 176.870 0.174 0.000 1.077 65 L CA 1.173 56.039 54.840 0.044 0.000 0.747 65 L CB -0.344 41.686 42.059 -0.048 0.000 0.896 65 L HN 0.316 nan 8.230 nan 0.000 0.432 66 L N -1.603 119.782 121.223 0.270 0.000 2.056 66 L HA -0.231 4.112 4.340 0.004 0.000 0.207 66 L C 2.548 179.586 176.870 0.281 0.000 1.078 66 L CA 1.058 56.154 54.840 0.426 0.000 0.749 66 L CB -0.538 41.908 42.059 0.645 0.000 0.901 66 L HN 0.161 nan 8.230 nan 0.000 0.433 67 F N 1.161 121.060 119.950 -0.085 0.000 2.161 67 F HA -0.223 4.306 4.527 0.004 0.000 0.300 67 F C 2.620 178.362 175.800 -0.098 0.000 1.089 67 F CA 1.534 59.312 58.000 -0.371 0.000 1.282 67 F CB -0.217 38.473 39.000 -0.517 0.000 1.010 67 F HN -0.115 nan 8.300 nan 0.000 0.485 68 R N 0.001 120.459 120.500 -0.071 0.000 2.148 68 R HA -0.121 4.222 4.340 0.004 0.000 0.227 68 R C 2.054 178.240 176.300 -0.189 0.000 1.103 68 R CA 1.570 57.580 56.100 -0.149 0.000 0.983 68 R CB -0.317 29.970 30.300 -0.022 0.000 0.874 68 R HN 0.408 nan 8.270 nan 0.000 0.451 69 E N -0.243 119.872 120.200 -0.141 0.000 2.112 69 E HA -0.147 4.206 4.350 0.004 0.000 0.190 69 E C 1.462 177.718 176.600 -0.573 0.000 0.979 69 E CA 0.682 56.959 56.400 -0.205 0.000 0.814 69 E CB -0.082 29.628 29.700 0.017 0.000 0.762 69 E HN 0.192 nan 8.360 nan 0.000 0.460 70 F N 1.293 120.691 119.950 -0.920 0.000 2.069 70 F HA -0.293 4.237 4.527 0.004 0.000 0.298 70 F C 2.049 177.557 175.800 -0.486 0.000 1.113 70 F CA 1.291 58.767 58.000 -0.873 0.000 1.214 70 F CB -0.544 38.224 39.000 -0.386 0.000 0.978 70 F HN 0.030 nan 8.300 nan 0.000 0.474 71 C N 0.791 119.708 119.300 -0.639 0.000 2.403 71 C HA -0.135 4.328 4.460 0.004 0.000 0.279 71 C C 3.104 177.850 174.990 -0.407 0.000 1.269 71 C CA 1.093 59.768 59.018 -0.573 0.000 1.774 71 C CB -2.119 25.348 27.740 -0.456 0.000 1.993 71 C HN 0.633 nan 8.230 nan 0.000 0.496 72 A N 0.800 123.422 122.820 -0.330 0.000 2.172 72 A HA -0.121 4.201 4.320 0.004 0.000 0.216 72 A C 2.180 179.648 177.584 -0.193 0.000 1.154 72 A CA 1.993 53.911 52.037 -0.200 0.000 0.701 72 A CB -0.743 18.180 19.000 -0.127 0.000 0.789 72 A HN 0.716 nan 8.150 nan 0.000 0.465 73 T N -2.759 111.621 114.554 -0.291 0.000 3.067 73 T HA 0.137 4.490 4.350 0.004 0.000 0.261 73 T C 0.818 175.405 174.700 -0.189 0.000 1.110 73 T CA 0.196 62.173 62.100 -0.204 0.000 1.113 73 T CB -0.078 68.669 68.868 -0.200 0.000 0.917 73 T HN 0.419 nan 8.240 nan 0.000 0.499 74 R N 1.332 121.685 120.500 -0.244 0.000 2.476 74 R HA 0.358 4.701 4.340 0.004 0.000 0.305 74 R C -2.442 173.792 176.300 -0.110 0.000 0.965 74 R CA -2.242 53.755 56.100 -0.171 0.000 0.867 74 R CB 1.878 32.044 30.300 -0.223 0.000 1.176 74 R HN -0.002 nan 8.270 nan 0.000 0.447 75 P HA -0.247 nan 4.420 nan 0.000 0.218 75 P C 1.073 178.366 177.300 -0.011 0.000 1.148 75 P CA 1.154 64.235 63.100 -0.031 0.000 0.822 75 P CB 0.331 32.019 31.700 -0.019 0.000 0.784 76 E N 0.559 120.757 120.200 -0.004 0.000 2.072 76 E HA -0.137 4.216 4.350 0.004 0.000 0.191 76 E C 1.996 178.627 176.600 0.052 0.000 0.985 76 E CA 1.227 57.643 56.400 0.027 0.000 0.801 76 E CB -1.408 28.316 29.700 0.040 0.000 0.750 76 E HN 0.259 nan 8.360 nan 0.000 0.452 77 L N 1.647 122.881 121.223 0.019 0.000 2.093 77 L HA -0.098 4.245 4.340 0.004 0.000 0.208 77 L C 2.980 179.835 176.870 -0.024 0.000 1.085 77 L CA 1.500 56.345 54.840 0.008 0.000 0.755 77 L CB -0.647 41.341 42.059 -0.118 0.000 0.904 77 L HN 0.233 nan 8.230 nan 0.000 0.435 78 S N 0.732 116.401 115.700 -0.053 0.000 2.423 78 S HA -0.193 4.280 4.470 0.004 0.000 0.231 78 S C 2.144 176.769 174.600 0.041 0.000 1.014 78 S CA 0.945 59.125 58.200 -0.033 0.000 0.965 78 S CB -0.202 62.966 63.200 -0.053 0.000 0.785 78 S HN 0.521 nan 8.310 nan 0.000 0.495 79 R N 0.088 120.634 120.500 0.077 0.000 2.090 79 R HA 0.006 4.349 4.340 0.004 0.000 0.228 79 R C 2.145 178.516 176.300 0.118 0.000 1.110 79 R CA 1.534 57.740 56.100 0.176 0.000 0.973 79 R CB -1.418 28.996 30.300 0.190 0.000 0.869 79 R HN 0.461 nan 8.270 nan 0.000 0.440 80 C N 0.884 120.224 119.300 0.067 0.000 2.432 80 C HA -0.030 4.433 4.460 0.004 0.000 0.277 80 C C 2.798 177.810 174.990 0.038 0.000 1.249 80 C CA 0.600 59.650 59.018 0.053 0.000 1.725 80 C CB -0.613 27.195 27.740 0.114 0.000 2.028 80 C HN 0.398 nan 8.230 nan 0.000 0.477 81 V N 1.314 121.247 119.914 0.030 0.000 2.407 81 V HA -0.201 3.922 4.120 0.004 0.000 0.248 81 V C 2.703 178.783 176.094 -0.023 0.000 1.055 81 V CA 2.143 64.448 62.300 0.009 0.000 1.049 81 V CB -1.201 30.621 31.823 -0.002 0.000 0.662 81 V HN 0.606 nan 8.190 nan 0.000 0.455 82 A N -0.427 122.398 122.820 0.009 0.000 1.902 82 A HA -0.250 4.072 4.320 0.004 0.000 0.217 82 A C 2.101 179.579 177.584 -0.177 0.000 1.181 82 A CA 2.042 54.101 52.037 0.036 0.000 0.623 82 A CB -0.700 18.450 19.000 0.250 0.000 0.818 82 A HN 0.523 nan 8.150 nan 0.000 0.443 83 F N 0.723 120.277 119.950 -0.660 0.000 2.075 83 F HA -0.158 4.371 4.527 0.003 0.000 0.297 83 F C 1.938 177.430 175.800 -0.513 0.000 1.113 83 F CA 1.752 59.135 58.000 -1.029 0.000 1.218 83 F CB -0.515 37.906 39.000 -0.965 0.000 0.984 83 F HN 0.149 nan 8.300 nan 0.000 0.472 84 L N 0.028 121.002 121.223 -0.414 0.000 2.012 84 L HA -0.275 4.068 4.340 0.004 0.000 0.210 84 L C 2.239 178.939 176.870 -0.283 0.000 1.073 84 L CA 1.714 56.335 54.840 -0.365 0.000 0.748 84 L CB -1.021 40.955 42.059 -0.138 0.000 0.891 84 L HN 0.092 nan 8.230 nan 0.000 0.431 85 D N 0.193 120.483 120.400 -0.183 0.000 2.158 85 D HA -0.168 4.475 4.640 0.004 0.000 0.197 85 D C 2.113 178.316 176.300 -0.161 0.000 0.995 85 D CA 1.513 55.439 54.000 -0.123 0.000 0.846 85 D CB -0.484 40.280 40.800 -0.060 0.000 0.941 85 D HN 0.396 nan 8.370 nan 0.000 0.456 86 G N 0.405 109.047 108.800 -0.264 0.000 2.418 86 G HA2 -0.197 3.766 3.960 0.004 0.000 0.217 86 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 86 G C 1.840 176.551 174.900 -0.315 0.000 1.158 86 G CA 0.783 45.731 45.100 -0.254 0.000 0.771 86 G HN 0.264 nan 8.290 nan 0.000 0.545 87 V N 1.438 121.039 119.914 -0.521 0.000 2.323 87 V HA -0.034 4.088 4.120 0.004 0.000 0.244 87 V C 3.321 179.368 176.094 -0.078 0.000 1.041 87 V CA 1.762 63.816 62.300 -0.411 0.000 1.025 87 V CB -0.852 30.617 31.823 -0.589 0.000 0.656 87 V HN 0.465 nan 8.190 nan 0.000 0.451 88 A N -0.460 122.299 122.820 -0.101 0.000 1.903 88 A HA -0.347 3.976 4.320 0.004 0.000 0.219 88 A C 2.276 179.866 177.584 0.008 0.000 1.191 88 A CA 2.434 54.457 52.037 -0.023 0.000 0.638 88 A CB -0.622 18.356 19.000 -0.036 0.000 0.823 88 A HN 0.601 nan 8.150 nan 0.000 0.451 89 E N -1.770 118.428 120.200 -0.003 0.000 2.077 89 E HA -0.226 4.127 4.350 0.004 0.000 0.193 89 E C 1.891 178.534 176.600 0.072 0.000 0.989 89 E CA 1.549 57.963 56.400 0.023 0.000 0.800 89 E CB -0.276 29.434 29.700 0.016 0.000 0.746 89 E HN 0.806 nan 8.360 nan 0.000 0.452 90 Y N 1.464 121.738 120.300 -0.044 0.000 2.224 90 Y HA -0.166 4.386 4.550 0.003 0.000 0.289 90 Y C 1.919 177.844 175.900 0.042 0.000 1.146 90 Y CA 1.822 59.929 58.100 0.011 0.000 1.182 90 Y CB -0.041 38.431 38.460 0.021 0.000 0.983 90 Y HN 0.026 nan 8.280 nan 0.000 0.524 91 E N -0.345 119.911 120.200 0.094 0.000 2.153 91 E HA -0.157 4.195 4.350 0.004 0.000 0.194 91 E C 1.742 178.307 176.600 -0.059 0.000 0.988 91 E CA 1.705 58.105 56.400 -0.000 0.000 0.811 91 E CB -0.087 29.666 29.700 0.088 0.000 0.746 91 E HN 0.510 nan 8.360 nan 0.000 0.466 92 V N -1.784 118.109 119.914 -0.036 0.000 3.444 92 V HA 0.170 4.293 4.120 0.004 0.000 0.308 92 V C 0.355 176.421 176.094 -0.046 0.000 1.371 92 V CA -0.276 62.005 62.300 -0.031 0.000 1.141 92 V CB 0.291 32.109 31.823 -0.008 0.000 1.037 92 V HN -0.117 nan 8.190 nan 0.000 0.433 93 T N 3.864 118.366 114.554 -0.087 0.000 2.780 93 T HA 0.419 4.772 4.350 0.004 0.000 0.294 93 T C -2.415 172.237 174.700 -0.079 0.000 0.949 93 T CA -0.766 61.292 62.100 -0.071 0.000 1.074 93 T CB 1.172 69.993 68.868 -0.078 0.000 0.910 93 T HN 0.293 nan 8.240 nan 0.000 0.501 94 P HA 0.036 nan 4.420 nan 0.000 0.266 94 P C 0.562 177.838 177.300 -0.041 0.000 1.193 94 P CA -0.120 62.959 63.100 -0.034 0.000 0.770 94 P CB 0.502 32.192 31.700 -0.017 0.000 0.836 95 D N 1.635 122.015 120.400 -0.033 0.000 2.149 95 D HA -0.212 4.430 4.640 0.004 0.000 0.194 95 D C 1.191 177.482 176.300 -0.015 0.000 1.001 95 D CA 1.904 55.886 54.000 -0.029 0.000 0.849 95 D CB -0.514 40.278 40.800 -0.013 0.000 0.939 95 D HN 0.566 nan 8.370 nan 0.000 0.449 96 D N 0.349 120.745 120.400 -0.006 0.000 2.178 96 D HA -0.113 4.529 4.640 0.004 0.000 0.202 96 D C 1.369 177.676 176.300 0.012 0.000 0.974 96 D CA 0.958 54.960 54.000 0.004 0.000 0.841 96 D CB -0.423 40.380 40.800 0.004 0.000 0.953 96 D HN 0.171 nan 8.370 nan 0.000 0.478 97 K N -0.429 119.976 120.400 0.008 0.000 2.393 97 K HA 0.186 4.508 4.320 0.004 0.000 0.193 97 K C 1.911 178.535 176.600 0.039 0.000 1.026 97 K CA -0.248 56.053 56.287 0.022 0.000 1.064 97 K CB 0.462 32.973 32.500 0.017 0.000 0.833 97 K HN 0.028 nan 8.250 nan 0.000 0.521 98 R N 1.579 122.088 120.500 0.016 0.000 2.153 98 R HA -0.041 4.302 4.340 0.004 0.000 0.218 98 R C 1.999 178.399 176.300 0.167 0.000 1.072 98 R CA 1.090 57.195 56.100 0.008 0.000 0.990 98 R CB 0.207 30.413 30.300 -0.156 0.000 0.889 98 R HN 0.030 nan 8.270 nan 0.000 0.452 99 K N 0.005 120.486 120.400 0.135 0.000 2.025 99 K HA -0.079 4.244 4.320 0.004 0.000 0.207 99 K C 1.933 178.636 176.600 0.172 0.000 1.049 99 K CA 1.294 57.683 56.287 0.169 0.000 0.933 99 K CB -0.098 32.462 32.500 0.101 0.000 0.714 99 K HN 0.141 nan 8.250 nan 0.000 0.438 100 A N 1.026 123.920 122.820 0.122 0.000 1.883 100 A HA -0.256 4.066 4.320 0.004 0.000 0.217 100 A C 2.465 180.129 177.584 0.133 0.000 1.186 100 A CA 1.902 54.000 52.037 0.102 0.000 0.624 100 A CB -1.405 17.638 19.000 0.072 0.000 0.822 100 A HN 0.665 nan 8.150 nan 0.000 0.444 101 C N -0.634 118.766 119.300 0.167 0.000 2.401 101 C HA -0.048 4.414 4.460 0.004 0.000 0.276 101 C C 2.904 178.042 174.990 0.248 0.000 1.233 101 C CA 1.452 60.592 59.018 0.204 0.000 1.753 101 C CB -1.599 26.283 27.740 0.237 0.000 2.029 101 C HN 0.616 nan 8.230 nan 0.000 0.478 102 G N -0.778 108.234 108.800 0.352 0.000 2.421 102 G HA2 -0.084 3.878 3.960 0.004 0.000 0.217 102 G HA3 -0.084 3.878 3.960 0.004 0.000 0.217 102 G C 1.858 176.886 174.900 0.213 0.000 1.143 102 G CA 0.256 45.516 45.100 0.266 0.000 0.784 102 G HN 0.658 nan 8.290 nan 0.000 0.541 103 R N 0.155 120.757 120.500 0.170 0.000 2.103 103 R HA -0.088 4.255 4.340 0.004 0.000 0.242 103 R C 2.334 178.691 176.300 0.096 0.000 1.142 103 R CA 1.355 57.524 56.100 0.116 0.000 0.960 103 R CB -0.440 29.911 30.300 0.085 0.000 0.858 103 R HN 0.406 nan 8.270 nan 0.000 0.439 104 N N 0.462 119.219 118.700 0.094 0.000 2.120 104 N HA -0.145 4.597 4.740 0.004 0.000 0.188 104 N C 1.855 177.412 175.510 0.079 0.000 1.024 104 N CA 0.888 53.978 53.050 0.068 0.000 0.852 104 N CB 0.055 38.584 38.487 0.070 0.000 1.003 104 N HN 0.168 nan 8.380 nan 0.000 0.424 105 L N 0.524 121.815 121.223 0.114 0.000 2.056 105 L HA -0.147 4.196 4.340 0.004 0.000 0.207 105 L C 2.360 179.387 176.870 0.262 0.000 1.078 105 L CA 1.150 56.107 54.840 0.195 0.000 0.749 105 L CB -0.721 41.292 42.059 -0.077 0.000 0.901 105 L HN 0.256 nan 8.230 nan 0.000 0.433 106 T N -1.284 113.391 114.554 0.203 0.000 2.652 106 T HA -0.302 4.050 4.350 0.004 0.000 0.267 106 T C 1.811 176.568 174.700 0.095 0.000 1.039 106 T CA 1.451 63.660 62.100 0.181 0.000 1.153 106 T CB -0.372 68.584 68.868 0.147 0.000 0.863 106 T HN 0.297 nan 8.240 nan 0.000 0.428 107 Q N 1.021 120.850 119.800 0.048 0.000 2.135 107 Q HA -0.085 4.257 4.340 0.004 0.000 0.204 107 Q C 2.048 178.006 176.000 -0.070 0.000 0.981 107 Q CA 1.645 57.442 55.803 -0.009 0.000 0.856 107 Q CB -0.267 28.462 28.738 -0.014 0.000 0.902 107 Q HN 0.659 nan 8.270 nan 0.000 0.425 108 N N -1.748 116.875 118.700 -0.128 0.000 2.392 108 N HA 0.056 4.799 4.740 0.004 0.000 0.177 108 N C 0.164 175.275 175.510 -0.665 0.000 1.066 108 N CA 0.335 53.129 53.050 -0.426 0.000 0.895 108 N CB 0.439 38.555 38.487 -0.618 0.000 0.988 108 N HN 0.120 nan 8.380 nan 0.000 0.457 109 F N -0.870 119.077 119.950 -0.004 0.000 2.915 109 F HA 0.350 4.880 4.527 0.005 0.000 0.347 109 F C 0.580 176.322 175.800 -0.098 0.000 1.104 109 F CA -0.164 57.799 58.000 -0.063 0.000 1.126 109 F CB 0.762 39.713 39.000 -0.082 0.000 1.145 109 F HN -0.122 nan 8.300 nan 0.000 0.541 110 L N -1.124 120.165 121.223 0.110 0.000 3.184 110 L HA 0.272 4.614 4.340 0.004 0.000 0.283 110 L C 0.805 177.735 176.870 0.101 0.000 1.218 110 L CA -0.078 54.811 54.840 0.082 0.000 1.028 110 L CB 0.568 42.693 42.059 0.110 0.000 1.400 110 L HN -0.067 nan 8.230 nan 0.000 0.591 111 S N -0.173 115.563 115.700 0.060 0.000 2.573 111 S HA -0.074 4.399 4.470 0.004 0.000 0.297 111 S C 1.286 175.977 174.600 0.150 0.000 1.280 111 S CA -0.130 58.108 58.200 0.063 0.000 1.061 111 S CB 0.332 63.535 63.200 0.005 0.000 0.812 111 S HN 0.314 nan 8.310 nan 0.000 0.500 112 H N 2.656 121.717 119.070 -0.016 0.000 2.545 112 H HA 0.042 4.600 4.556 0.004 0.000 0.282 112 H C 2.028 177.343 175.328 -0.022 0.000 1.020 112 H CA 1.705 57.743 56.048 -0.018 0.000 1.243 112 H CB -0.114 29.640 29.762 -0.013 0.000 1.377 112 H HN 0.733 nan 8.280 nan 0.000 0.581 113 T N -3.951 110.656 114.554 0.088 0.000 3.040 113 T HA 0.294 4.647 4.350 0.004 0.000 0.266 113 T C 1.284 175.986 174.700 0.005 0.000 1.005 113 T CA 0.091 62.210 62.100 0.032 0.000 0.906 113 T CB 0.363 69.244 68.868 0.021 0.000 1.082 113 T HN 0.248 nan 8.240 nan 0.000 0.531 114 G N 2.858 111.660 108.800 0.003 0.000 2.580 114 G HA2 0.579 4.541 3.960 0.004 0.000 0.278 114 G HA3 0.579 4.541 3.960 0.004 0.000 0.278 114 G C -2.444 172.442 174.900 -0.024 0.000 1.212 114 G CA -1.409 43.679 45.100 -0.020 0.000 0.939 114 G HN 0.227 nan 8.290 nan 0.000 0.513 115 P HA 0.185 nan 4.420 nan 0.000 0.276 115 P C -0.766 176.509 177.300 -0.043 0.000 1.230 115 P CA -0.523 62.556 63.100 -0.035 0.000 0.776 115 P CB 0.925 32.606 31.700 -0.031 0.000 0.888 116 D N 1.717 122.081 120.400 -0.061 0.000 2.586 116 D HA -0.104 4.539 4.640 0.004 0.000 0.234 116 D C 1.308 177.543 176.300 -0.108 0.000 1.132 116 D CA 0.045 53.993 54.000 -0.087 0.000 0.860 116 D CB 0.473 41.212 40.800 -0.102 0.000 1.159 116 D HN 0.231 nan 8.370 nan 0.000 0.490 117 L N 4.907 126.051 121.223 -0.133 0.000 2.017 117 L HA 0.015 4.358 4.340 0.004 0.000 0.208 117 L C 0.764 177.499 176.870 -0.224 0.000 1.073 117 L CA 1.687 56.422 54.840 -0.176 0.000 0.745 117 L CB -0.118 41.758 42.059 -0.305 0.000 0.894 117 L HN 0.572 nan 8.230 nan 0.000 0.432 118 I N -6.062 114.347 120.570 -0.268 0.000 3.006 118 I HA 0.486 4.659 4.170 0.004 0.000 0.306 118 I C -2.581 173.324 176.117 -0.353 0.000 1.250 118 I CA -2.361 58.682 61.300 -0.429 0.000 0.996 118 I CB 1.180 38.923 38.000 -0.429 0.000 1.261 118 I HN -0.272 nan 8.210 nan 0.000 0.442 119 P HA 0.055 nan 4.420 nan 0.000 0.262 119 P C -0.571 176.638 177.300 -0.152 0.000 1.182 119 P CA 0.656 63.612 63.100 -0.241 0.000 0.761 119 P CB 0.179 31.750 31.700 -0.215 0.000 0.795 120 E N -1.157 118.980 120.200 -0.104 0.000 2.883 120 E HA -0.207 4.145 4.350 0.004 0.000 0.271 120 E C 0.191 176.750 176.600 -0.069 0.000 1.049 120 E CA 0.053 56.411 56.400 -0.070 0.000 0.817 120 E CB -1.537 28.136 29.700 -0.044 0.000 1.407 120 E HN 0.299 nan 8.360 nan 0.000 0.434 121 V N 1.330 121.189 119.914 -0.091 0.000 2.557 121 V HA 0.072 4.195 4.120 0.004 0.000 0.301 121 V C -1.825 174.234 176.094 -0.058 0.000 1.026 121 V CA -0.852 61.401 62.300 -0.079 0.000 1.137 121 V CB 0.528 32.290 31.823 -0.102 0.000 0.917 121 V HN -0.021 nan 8.190 nan 0.000 0.484 122 P HA 0.252 nan 4.420 nan 0.000 0.271 122 P C 0.134 177.415 177.300 -0.032 0.000 1.226 122 P CA -0.209 62.872 63.100 -0.031 0.000 0.765 122 P CB 0.415 32.105 31.700 -0.017 0.000 0.835 123 R N 2.239 122.715 120.500 -0.040 0.000 2.200 123 R HA -0.090 4.252 4.340 0.004 0.000 0.208 123 R C 1.685 177.973 176.300 -0.020 0.000 1.033 123 R CA 0.431 56.502 56.100 -0.048 0.000 1.000 123 R CB -0.493 29.755 30.300 -0.087 0.000 0.906 123 R HN 0.261 nan 8.270 nan 0.000 0.462 124 Q N 1.616 121.408 119.800 -0.013 0.000 2.050 124 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 124 Q C 1.936 177.941 176.000 0.007 0.000 0.980 124 Q CA 1.279 57.082 55.803 0.000 0.000 0.840 124 Q CB -0.332 28.404 28.738 -0.002 0.000 0.898 124 Q HN 0.318 nan 8.270 nan 0.000 0.424 125 L N -0.332 120.893 121.223 0.003 0.000 1.997 125 L HA -0.196 4.147 4.340 0.004 0.000 0.216 125 L C 2.323 179.204 176.870 0.018 0.000 1.074 125 L CA 1.760 56.605 54.840 0.008 0.000 0.763 125 L CB -1.179 40.883 42.059 0.006 0.000 0.890 125 L HN 0.222 nan 8.230 nan 0.000 0.434 126 V N -0.882 119.046 119.914 0.023 0.000 2.332 126 V HA -0.324 3.799 4.120 0.004 0.000 0.248 126 V C 2.419 178.552 176.094 0.066 0.000 1.055 126 V CA 2.149 64.478 62.300 0.049 0.000 1.038 126 V CB -1.029 30.826 31.823 0.054 0.000 0.651 126 V HN 0.564 nan 8.190 nan 0.000 0.450 127 T N 0.048 114.640 114.554 0.064 0.000 2.788 127 T HA -0.166 4.187 4.350 0.004 0.000 0.268 127 T C 1.809 176.527 174.700 0.029 0.000 1.044 127 T CA 1.482 63.620 62.100 0.063 0.000 1.139 127 T CB -0.377 68.525 68.868 0.057 0.000 0.867 127 T HN 0.422 nan 8.240 nan 0.000 0.454 128 N N 0.720 119.430 118.700 0.016 0.000 2.120 128 N HA -0.069 4.674 4.740 0.004 0.000 0.188 128 N C 2.145 177.644 175.510 -0.019 0.000 1.024 128 N CA 0.743 53.793 53.050 -0.001 0.000 0.852 128 N CB -0.980 37.505 38.487 -0.003 0.000 1.003 128 N HN 0.371 nan 8.380 nan 0.000 0.424 129 C N 0.721 120.008 119.300 -0.020 0.000 2.436 129 C HA -0.111 4.352 4.460 0.004 0.000 0.277 129 C C 2.804 177.761 174.990 -0.055 0.000 1.241 129 C CA 1.256 60.236 59.018 -0.063 0.000 1.721 129 C CB -1.227 26.504 27.740 -0.016 0.000 2.043 129 C HN 0.435 nan 8.230 nan 0.000 0.472 130 T N 0.094 114.648 114.554 -0.000 0.000 2.624 130 T HA -0.242 4.111 4.350 0.004 0.000 0.268 130 T C 1.772 176.467 174.700 -0.008 0.000 1.041 130 T CA 2.089 64.193 62.100 0.008 0.000 1.159 130 T CB -0.284 68.592 68.868 0.013 0.000 0.863 130 T HN 0.707 nan 8.240 nan 0.000 0.434 131 Q N -0.526 119.268 119.800 -0.011 0.000 2.302 131 Q HA 0.113 4.455 4.340 0.004 0.000 0.202 131 Q C 2.443 178.433 176.000 -0.016 0.000 0.936 131 Q CA 0.412 56.209 55.803 -0.010 0.000 0.886 131 Q CB 0.005 28.740 28.738 -0.004 0.000 0.986 131 Q HN 0.227 nan 8.270 nan 0.000 0.487 132 R N 1.444 121.926 120.500 -0.031 0.000 2.073 132 R HA -0.163 4.179 4.340 0.004 0.000 0.234 132 R C 2.009 178.286 176.300 -0.038 0.000 1.134 132 R CA 1.146 57.223 56.100 -0.039 0.000 0.952 132 R CB -0.645 29.618 30.300 -0.062 0.000 0.850 132 R HN 0.247 nan 8.270 nan 0.000 0.433 133 L N 0.883 122.073 121.223 -0.056 0.000 1.989 133 L HA -0.137 4.205 4.340 0.004 0.000 0.211 133 L C 2.124 179.002 176.870 0.012 0.000 1.071 133 L CA 2.380 57.203 54.840 -0.028 0.000 0.749 133 L CB -0.793 41.246 42.059 -0.034 0.000 0.890 133 L HN 0.327 nan 8.230 nan 0.000 0.431 134 E N -0.464 119.740 120.200 0.007 0.000 2.284 134 E HA -0.300 4.052 4.350 0.004 0.000 0.200 134 E C 1.998 178.606 176.600 0.013 0.000 1.008 134 E CA 1.763 58.170 56.400 0.013 0.000 0.829 134 E CB -0.059 29.644 29.700 0.005 0.000 0.744 134 E HN 0.706 nan 8.360 nan 0.000 0.491 135 Q N -1.945 117.860 119.800 0.008 0.000 2.280 135 Q HA 0.350 4.693 4.340 0.004 0.000 0.228 135 Q C -0.457 175.551 176.000 0.012 0.000 0.857 135 Q CA 0.450 56.258 55.803 0.008 0.000 0.939 135 Q CB 1.899 30.638 28.738 0.002 0.000 1.114 135 Q HN 0.163 nan 8.270 nan 0.000 0.514 136 G N 1.391 110.201 108.800 0.017 0.000 1.885 136 G HA2 0.152 4.115 3.960 0.004 0.000 0.309 136 G HA3 0.152 4.115 3.960 0.004 0.000 0.309 136 G C -3.001 171.923 174.900 0.041 0.000 1.751 136 G CA -0.761 44.353 45.100 0.023 0.000 0.949 136 G HN -0.207 nan 8.290 nan 0.000 0.564 137 P HA 0.176 nan 4.420 nan 0.000 0.237 137 P C 1.101 178.478 177.300 0.129 0.000 1.723 137 P CA -0.303 62.885 63.100 0.146 0.000 0.882 137 P CB -0.800 30.987 31.700 0.147 0.000 1.810 138 C N -0.165 119.186 119.300 0.084 0.000 2.703 138 C HA 0.188 4.651 4.460 0.004 0.000 0.411 138 C C 1.811 176.880 174.990 0.131 0.000 1.290 138 C CA -0.573 58.481 59.018 0.061 0.000 2.054 138 C CB 0.009 27.770 27.740 0.034 0.000 2.732 138 C HN 0.284 nan 8.230 nan 0.000 0.650 139 K N 0.317 120.770 120.400 0.090 0.000 2.487 139 K HA -0.006 4.316 4.320 0.004 0.000 0.192 139 K C 0.459 177.199 176.600 0.233 0.000 1.027 139 K CA 0.526 56.907 56.287 0.156 0.000 1.054 139 K CB -0.026 32.489 32.500 0.024 0.000 0.824 139 K HN 0.637 nan 8.250 nan 0.000 0.510 140 D N 0.653 121.136 120.400 0.140 0.000 2.355 140 D HA -0.011 4.631 4.640 0.004 0.000 0.206 140 D C 1.625 177.947 176.300 0.037 0.000 1.010 140 D CA 0.045 54.101 54.000 0.094 0.000 0.875 140 D CB 0.114 40.944 40.800 0.049 0.000 0.966 140 D HN -0.033 nan 8.370 nan 0.000 0.512 141 L N 0.474 121.662 121.223 -0.058 0.000 2.223 141 L HA -0.272 4.070 4.340 0.004 0.000 0.230 141 L C 1.241 177.885 176.870 -0.378 0.000 1.110 141 L CA 1.819 56.470 54.840 -0.315 0.000 0.834 141 L CB -0.699 40.989 42.059 -0.619 0.000 0.915 141 L HN 0.035 nan 8.230 nan 0.000 0.450 142 F N -1.744 118.216 119.950 0.016 0.000 2.660 142 F HA 0.147 4.678 4.527 0.005 0.000 0.297 142 F C 2.086 177.927 175.800 0.067 0.000 1.132 142 F CA 0.019 58.039 58.000 0.032 0.000 1.372 142 F CB -0.195 38.760 39.000 -0.075 0.000 1.003 142 F HN 0.226 nan 8.300 nan 0.000 0.524 143 Q N 0.483 120.385 119.800 0.169 0.000 2.096 143 Q HA -0.168 4.174 4.340 0.004 0.000 0.197 143 Q C 2.112 178.193 176.000 0.136 0.000 0.964 143 Q CA 1.172 57.061 55.803 0.143 0.000 0.838 143 Q CB 0.174 28.970 28.738 0.096 0.000 0.906 143 Q HN 0.237 nan 8.270 nan 0.000 0.444 144 E N 0.507 120.772 120.200 0.109 0.000 2.106 144 E HA -0.124 4.229 4.350 0.004 0.000 0.192 144 E C 1.838 178.509 176.600 0.119 0.000 0.984 144 E CA 0.967 57.422 56.400 0.092 0.000 0.806 144 E CB -0.168 29.566 29.700 0.058 0.000 0.750 144 E HN 0.356 nan 8.360 nan 0.000 0.458 145 L N -0.399 120.926 121.223 0.170 0.000 2.027 145 L HA -0.150 4.193 4.340 0.004 0.000 0.206 145 L C 2.451 179.463 176.870 0.237 0.000 1.074 145 L CA 1.584 56.535 54.840 0.185 0.000 0.745 145 L CB -0.810 41.417 42.059 0.280 0.000 0.898 145 L HN 0.145 nan 8.230 nan 0.000 0.433 146 T N -0.547 114.185 114.554 0.297 0.000 2.665 146 T HA -0.290 4.062 4.350 0.004 0.000 0.268 146 T C 2.036 176.848 174.700 0.186 0.000 1.035 146 T CA 1.797 64.015 62.100 0.197 0.000 1.151 146 T CB -0.232 68.741 68.868 0.174 0.000 0.862 146 T HN 0.279 nan 8.240 nan 0.000 0.438 147 R N 0.414 121.039 120.500 0.210 0.000 2.066 147 R HA 0.007 4.349 4.340 0.004 0.000 0.232 147 R C 2.462 178.857 176.300 0.158 0.000 1.131 147 R CA 1.191 57.420 56.100 0.215 0.000 0.955 147 R CB -0.433 29.945 30.300 0.131 0.000 0.851 147 R HN 0.377 nan 8.270 nan 0.000 0.432 148 L N 0.181 121.468 121.223 0.108 0.000 2.083 148 L HA -0.166 4.177 4.340 0.004 0.000 0.209 148 L C 2.442 179.362 176.870 0.083 0.000 1.083 148 L CA 1.724 56.609 54.840 0.076 0.000 0.752 148 L CB -0.580 41.504 42.059 0.040 0.000 0.899 148 L HN 0.300 nan 8.230 nan 0.000 0.433 149 T N -1.895 112.694 114.554 0.057 0.000 2.674 149 T HA -0.185 4.167 4.350 0.004 0.000 0.265 149 T C 1.806 176.533 174.700 0.045 0.000 1.039 149 T CA 1.236 63.361 62.100 0.042 0.000 1.150 149 T CB -0.370 68.496 68.868 -0.003 0.000 0.864 149 T HN 0.377 nan 8.240 nan 0.000 0.427 150 H N 0.802 119.948 119.070 0.127 0.000 2.387 150 H HA -0.052 4.506 4.556 0.004 0.000 0.299 150 H C 2.419 177.708 175.328 -0.064 0.000 1.099 150 H CA 1.550 57.646 56.048 0.080 0.000 1.315 150 H CB -0.254 29.585 29.762 0.127 0.000 1.380 150 H HN 0.488 nan 8.280 nan 0.000 0.513 151 E N 0.392 120.659 120.200 0.111 0.000 2.058 151 E HA -0.221 4.131 4.350 0.004 0.000 0.194 151 E C 2.129 178.734 176.600 0.008 0.000 0.997 151 E CA 1.119 57.538 56.400 0.031 0.000 0.801 151 E CB -0.185 29.553 29.700 0.064 0.000 0.746 151 E HN 0.413 nan 8.360 nan 0.000 0.450 152 Y N 0.794 121.066 120.300 -0.046 0.000 2.200 152 Y HA -0.148 4.404 4.550 0.004 0.000 0.290 152 Y C 1.753 177.623 175.900 -0.049 0.000 1.137 152 Y CA 1.499 59.576 58.100 -0.037 0.000 1.163 152 Y CB -0.273 38.175 38.460 -0.020 0.000 0.988 152 Y HN 0.024 nan 8.280 nan 0.000 0.518 153 L N 0.102 121.141 121.223 -0.307 0.000 2.131 153 L HA -0.187 4.155 4.340 0.004 0.000 0.210 153 L C 2.558 179.076 176.870 -0.586 0.000 1.092 153 L CA 1.581 56.215 54.840 -0.343 0.000 0.759 153 L CB -0.826 41.243 42.059 0.017 0.000 0.903 153 L HN 0.399 nan 8.230 nan 0.000 0.435 154 S N -1.759 113.423 115.700 -0.864 0.000 2.555 154 S HA -0.004 4.468 4.470 0.004 0.000 0.230 154 S C 1.400 175.763 174.600 -0.394 0.000 0.978 154 S CA 0.307 57.822 58.200 -1.141 0.000 0.934 154 S CB -0.024 62.642 63.200 -0.889 0.000 0.766 154 S HN 0.153 nan 8.310 nan 0.000 0.533 155 V N 1.027 120.812 119.914 -0.216 0.000 3.355 155 V HA 0.396 4.518 4.120 0.004 0.000 0.210 155 V C 2.765 178.865 176.094 0.009 0.000 1.157 155 V CA 0.715 62.991 62.300 -0.039 0.000 1.336 155 V CB -0.884 30.920 31.823 -0.033 0.000 1.317 155 V HN 0.478 nan 8.190 nan 0.000 0.503 156 A N 0.804 123.592 122.820 -0.054 0.000 1.855 156 A HA -0.022 4.300 4.320 0.004 0.000 0.215 156 A C 0.253 177.858 177.584 0.035 0.000 1.191 156 A CA 2.003 54.035 52.037 -0.009 0.000 0.613 156 A CB -2.008 16.998 19.000 0.011 0.000 0.829 156 A HN 0.539 nan 8.150 nan 0.000 0.442 157 P HA -0.199 nan 4.420 nan 0.000 0.216 157 P C 1.430 178.955 177.300 0.376 0.000 1.154 157 P CA 1.256 64.492 63.100 0.228 0.000 0.865 157 P CB -0.166 31.628 31.700 0.158 0.000 0.789 158 F N 0.738 120.742 119.950 0.090 0.000 2.102 158 F HA -0.132 4.398 4.527 0.005 0.000 0.298 158 F C 2.174 177.988 175.800 0.024 0.000 1.105 158 F CA 1.433 59.480 58.000 0.078 0.000 1.239 158 F CB -1.094 37.843 39.000 -0.105 0.000 0.991 158 F HN -0.136 nan 8.300 nan 0.000 0.474 159 A N -0.123 122.604 122.820 -0.156 0.000 1.933 159 A HA -0.168 4.154 4.320 0.004 0.000 0.218 159 A C 1.976 179.427 177.584 -0.222 0.000 1.175 159 A CA 1.934 53.808 52.037 -0.272 0.000 0.628 159 A CB -0.915 18.008 19.000 -0.129 0.000 0.814 159 A HN 0.437 nan 8.150 nan 0.000 0.444 160 D N -1.620 118.727 120.400 -0.088 0.000 2.103 160 D HA -0.129 4.513 4.640 0.004 0.000 0.199 160 D C 1.701 177.783 176.300 -0.363 0.000 0.978 160 D CA 1.517 55.474 54.000 -0.072 0.000 0.829 160 D CB -0.618 40.300 40.800 0.198 0.000 0.981 160 D HN 0.552 nan 8.370 nan 0.000 0.464 161 Y N 1.868 121.734 120.300 -0.723 0.000 2.102 161 Y HA -0.242 4.311 4.550 0.004 0.000 0.280 161 Y C 2.137 177.716 175.900 -0.536 0.000 1.178 161 Y CA 1.465 58.984 58.100 -0.968 0.000 1.146 161 Y CB -0.658 37.591 38.460 -0.351 0.000 0.968 161 Y HN -0.065 nan 8.280 nan 0.000 0.504 162 L N -0.159 120.578 121.223 -0.810 0.000 2.127 162 L HA -0.212 4.131 4.340 0.004 0.000 0.211 162 L C 1.384 177.875 176.870 -0.631 0.000 1.089 162 L CA 1.785 55.952 54.840 -1.121 0.000 0.757 162 L CB -0.484 40.958 42.059 -1.028 0.000 0.899 162 L HN 0.216 nan 8.230 nan 0.000 0.434 163 D N -0.300 119.858 120.400 -0.404 0.000 2.460 163 D HA 0.052 4.694 4.640 0.004 0.000 0.229 163 D C 0.477 176.698 176.300 -0.132 0.000 1.170 163 D CA 0.014 53.891 54.000 -0.204 0.000 0.827 163 D CB 0.211 40.921 40.800 -0.150 0.000 0.973 163 D HN 0.207 nan 8.370 nan 0.000 0.496 164 S N -1.381 114.214 115.700 -0.174 0.000 2.739 164 S HA 0.345 4.817 4.470 0.004 0.000 0.306 164 S C 1.331 175.925 174.600 -0.009 0.000 1.115 164 S CA -0.791 57.391 58.200 -0.030 0.000 0.985 164 S CB 1.263 64.488 63.200 0.041 0.000 1.133 164 S HN 0.067 nan 8.310 nan 0.000 0.541 165 I N 0.202 120.756 120.570 -0.028 0.000 2.567 165 I HA -0.119 4.053 4.170 0.004 0.000 0.257 165 I C 1.269 177.278 176.117 -0.180 0.000 1.184 165 I CA 1.206 62.413 61.300 -0.156 0.000 1.451 165 I CB -0.146 37.681 38.000 -0.289 0.000 1.089 165 I HN 0.767 nan 8.210 nan 0.000 0.441 166 Y N -0.947 119.399 120.300 0.077 0.000 2.293 166 Y HA -0.264 4.288 4.550 0.005 0.000 0.291 166 Y C 2.098 178.124 175.900 0.209 0.000 1.137 166 Y CA 1.459 59.678 58.100 0.199 0.000 1.202 166 Y CB -0.444 38.260 38.460 0.407 0.000 0.990 166 Y HN 0.171 nan 8.280 nan 0.000 0.537 167 F N 0.917 120.793 119.950 -0.122 0.000 2.259 167 F HA -0.127 4.403 4.527 0.004 0.000 0.298 167 F C 1.833 177.659 175.800 0.044 0.000 1.088 167 F CA 0.893 58.788 58.000 -0.175 0.000 1.358 167 F CB -0.379 38.325 39.000 -0.495 0.000 1.040 167 F HN -0.035 nan 8.300 nan 0.000 0.505 168 N N 0.479 119.192 118.700 0.022 0.000 2.084 168 N HA -0.193 4.550 4.740 0.004 0.000 0.190 168 N C 2.008 177.451 175.510 -0.112 0.000 1.030 168 N CA 1.155 54.157 53.050 -0.080 0.000 0.849 168 N CB -0.432 38.012 38.487 -0.071 0.000 1.012 168 N HN 0.129 nan 8.380 nan 0.000 0.423 169 R N 0.454 120.934 120.500 -0.034 0.000 2.081 169 R HA -0.030 4.313 4.340 0.004 0.000 0.235 169 R C 2.008 178.419 176.300 0.184 0.000 1.131 169 R CA 0.922 57.014 56.100 -0.013 0.000 0.960 169 R CB -1.102 29.259 30.300 0.101 0.000 0.856 169 R HN 0.237 nan 8.270 nan 0.000 0.436 170 F N 0.531 120.565 119.950 0.140 0.000 2.095 170 F HA -0.167 4.363 4.527 0.005 0.000 0.298 170 F C 1.638 177.461 175.800 0.038 0.000 1.104 170 F CA 1.692 59.804 58.000 0.186 0.000 1.232 170 F CB -0.313 38.756 39.000 0.115 0.000 0.987 170 F HN 0.034 nan 8.300 nan 0.000 0.475 171 L N -0.217 120.844 121.223 -0.270 0.000 2.131 171 L HA -0.243 4.099 4.340 0.004 0.000 0.210 171 L C 2.495 179.255 176.870 -0.184 0.000 1.092 171 L CA 1.439 56.087 54.840 -0.321 0.000 0.759 171 L CB -0.808 41.069 42.059 -0.303 0.000 0.903 171 L HN 0.278 nan 8.230 nan 0.000 0.435 172 Q N -1.115 118.565 119.800 -0.201 0.000 2.079 172 Q HA -0.209 4.134 4.340 0.004 0.000 0.200 172 Q C 2.132 178.108 176.000 -0.040 0.000 0.974 172 Q CA 1.829 57.492 55.803 -0.233 0.000 0.840 172 Q CB -0.196 28.195 28.738 -0.579 0.000 0.898 172 Q HN 0.511 nan 8.270 nan 0.000 0.430 173 W N 0.986 122.306 121.300 0.033 0.000 2.363 173 W HA -0.161 4.502 4.660 0.005 0.000 0.296 173 W C 2.347 178.908 176.519 0.070 0.000 1.212 173 W CA 0.805 58.283 57.345 0.222 0.000 1.260 173 W CB 0.076 29.691 29.460 0.259 0.000 1.131 173 W HN 0.038 nan 8.180 nan 0.000 0.530 174 K N -0.570 119.805 120.400 -0.041 0.000 2.148 174 K HA -0.208 4.114 4.320 0.004 0.000 0.204 174 K C 1.701 178.275 176.600 -0.043 0.000 1.050 174 K CA 1.572 57.754 56.287 -0.175 0.000 0.942 174 K CB -0.711 31.554 32.500 -0.391 0.000 0.724 174 K HN 0.267 nan 8.250 nan 0.000 0.446 175 W N 0.446 121.657 121.300 -0.149 0.000 2.388 175 W HA -0.106 4.556 4.660 0.004 0.000 0.294 175 W C 1.181 177.624 176.519 -0.127 0.000 1.212 175 W CA 1.204 58.473 57.345 -0.126 0.000 1.271 175 W CB 0.011 29.411 29.460 -0.100 0.000 1.126 175 W HN 0.008 nan 8.180 nan 0.000 0.535 176 L N 0.305 121.681 121.223 0.255 0.000 2.056 176 L HA -0.206 4.137 4.340 0.004 0.000 0.207 176 L C 2.549 179.212 176.870 -0.345 0.000 1.078 176 L CA 1.894 56.814 54.840 0.133 0.000 0.749 176 L CB -0.995 41.332 42.059 0.447 0.000 0.901 176 L HN 0.085 nan 8.230 nan 0.000 0.433 177 E N 0.537 120.302 120.200 -0.724 0.000 2.118 177 E HA -0.225 4.128 4.350 0.004 0.000 0.195 177 E C 1.906 178.039 176.600 -0.778 0.000 0.992 177 E CA 1.082 56.636 56.400 -1.411 0.000 0.804 177 E CB 0.170 29.320 29.700 -0.916 0.000 0.741 177 E HN 0.379 nan 8.360 nan 0.000 0.458 178 R N 0.395 120.586 120.500 -0.515 0.000 2.334 178 R HA 0.092 4.435 4.340 0.004 0.000 0.220 178 R C 0.174 176.214 176.300 -0.434 0.000 0.917 178 R CA -0.085 55.769 56.100 -0.409 0.000 1.073 178 R CB 0.360 30.459 30.300 -0.335 0.000 1.056 178 R HN 0.169 nan 8.270 nan 0.000 0.506 179 Q N 1.162 120.670 119.800 -0.487 0.000 2.394 179 Q HA 0.199 4.542 4.340 0.004 0.000 0.248 179 Q C -2.153 173.681 176.000 -0.276 0.000 0.992 179 Q CA -2.038 53.498 55.803 -0.445 0.000 0.888 179 Q CB 0.086 28.566 28.738 -0.430 0.000 1.257 179 Q HN -0.042 nan 8.270 nan 0.000 0.462 180 P HA -0.025 nan 4.420 nan 0.000 0.265 180 P C -0.870 176.353 177.300 -0.129 0.000 1.187 180 P CA 0.229 63.246 63.100 -0.139 0.000 0.766 180 P CB 0.433 32.062 31.700 -0.119 0.000 0.820 181 V N 3.172 123.033 119.914 -0.089 0.000 2.459 181 V HA 0.597 4.720 4.120 0.004 0.000 0.295 181 V C 0.613 176.607 176.094 -0.166 0.000 1.029 181 V CA -0.234 61.974 62.300 -0.152 0.000 0.874 181 V CB 1.575 33.362 31.823 -0.060 0.000 0.985 181 V HN 0.785 nan 8.190 nan 0.000 0.438 182 T N 0.825 115.216 114.554 -0.271 0.000 2.716 182 T HA 0.428 4.780 4.350 0.004 0.000 0.286 182 T C 0.752 175.301 174.700 -0.252 0.000 1.052 182 T CA -0.466 61.538 62.100 -0.160 0.000 1.024 182 T CB 1.695 70.526 68.868 -0.063 0.000 1.349 182 T HN 0.590 nan 8.240 nan 0.000 0.525 183 K N 0.399 120.810 120.400 0.018 0.000 2.360 183 K HA 0.005 4.328 4.320 0.004 0.000 0.201 183 K C 1.248 177.876 176.600 0.047 0.000 1.046 183 K CA 1.063 57.428 56.287 0.129 0.000 0.945 183 K CB -0.390 32.212 32.500 0.170 0.000 0.750 183 K HN 0.312 nan 8.250 nan 0.000 0.464 184 N N 0.773 119.441 118.700 -0.053 0.000 2.461 184 N HA -0.012 4.731 4.740 0.004 0.000 0.188 184 N C 0.592 175.992 175.510 -0.184 0.000 1.134 184 N CA 0.849 53.850 53.050 -0.082 0.000 0.878 184 N CB 0.251 38.698 38.487 -0.066 0.000 0.972 184 N HN 0.296 nan 8.380 nan 0.000 0.456 185 T N -0.235 114.096 114.554 -0.372 0.000 2.995 185 T HA 0.069 4.421 4.350 0.004 0.000 0.269 185 T C 0.340 174.571 174.700 -0.782 0.000 1.091 185 T CA 0.917 62.603 62.100 -0.690 0.000 1.128 185 T CB -0.003 68.162 68.868 -1.171 0.000 0.891 185 T HN 0.046 nan 8.240 nan 0.000 0.492 186 F N 0.259 120.105 119.950 -0.173 0.000 2.611 186 F HA 0.576 5.105 4.527 0.004 0.000 0.324 186 F C 0.334 176.071 175.800 -0.105 0.000 1.061 186 F CA -1.589 56.339 58.000 -0.119 0.000 0.954 186 F CB 1.386 40.316 39.000 -0.117 0.000 1.301 186 F HN -0.448 nan 8.300 nan 0.000 0.482 187 R N 1.071 121.618 120.500 0.079 0.000 2.428 187 R HA 0.429 4.771 4.340 0.004 0.000 0.294 187 R C -0.875 175.295 176.300 -0.216 0.000 1.000 187 R CA -1.058 54.970 56.100 -0.120 0.000 0.960 187 R CB 1.177 31.330 30.300 -0.244 0.000 1.076 187 R HN 0.481 nan 8.270 nan 0.000 0.475 188 Q N 2.263 121.901 119.800 -0.269 0.000 2.230 188 Q HA 0.326 4.669 4.340 0.004 0.000 0.253 188 Q C -0.707 175.064 176.000 -0.381 0.000 0.919 188 Q CA -0.089 55.583 55.803 -0.219 0.000 0.908 188 Q CB 1.492 30.177 28.738 -0.088 0.000 1.245 188 Q HN 0.555 nan 8.270 nan 0.000 0.437 189 Y N -0.250 120.076 120.300 0.043 0.000 2.968 189 Y HA 0.396 4.949 4.550 0.004 0.000 0.316 189 Y C 0.714 176.623 175.900 0.016 0.000 1.359 189 Y CA -1.431 56.690 58.100 0.036 0.000 1.107 189 Y CB 0.770 39.267 38.460 0.063 0.000 1.374 189 Y HN 0.467 nan 8.280 nan 0.000 0.621 190 R N 0.441 121.067 120.500 0.211 0.000 2.756 190 R HA 0.259 4.601 4.340 0.004 0.000 0.264 190 R C -0.880 175.464 176.300 0.073 0.000 1.026 190 R CA -0.532 55.616 56.100 0.080 0.000 1.121 190 R CB -0.103 30.213 30.300 0.028 0.000 0.999 190 R HN 0.279 nan 8.270 nan 0.000 0.449 191 V N 3.632 123.567 119.914 0.035 0.000 2.694 191 V HA -0.085 4.038 4.120 0.004 0.000 0.306 191 V C 1.508 177.621 176.094 0.032 0.000 1.054 191 V CA 0.463 62.781 62.300 0.029 0.000 1.161 191 V CB 0.532 32.362 31.823 0.012 0.000 0.916 191 V HN 0.718 nan 8.190 nan 0.000 0.490 192 L N 3.393 124.635 121.223 0.032 0.000 2.362 192 L HA 0.493 4.835 4.340 0.004 0.000 0.204 192 L C 1.048 177.923 176.870 0.008 0.000 1.060 192 L CA 0.973 55.827 54.840 0.023 0.000 0.827 192 L CB 0.041 42.119 42.059 0.031 0.000 1.027 192 L HN 0.827 nan 8.230 nan 0.000 0.474 193 G N -0.473 108.335 108.800 0.013 0.000 2.548 193 G HA2 0.412 4.374 3.960 0.004 0.000 0.301 193 G HA3 0.412 4.374 3.960 0.004 0.000 0.301 193 G C -1.821 173.087 174.900 0.015 0.000 1.349 193 G CA -0.600 44.505 45.100 0.008 0.000 0.792 193 G HN -0.203 nan 8.290 nan 0.000 0.481 194 K N -0.515 119.893 120.400 0.013 0.000 2.292 194 K HA 0.637 4.960 4.320 0.004 0.000 0.257 194 K C -0.024 176.588 176.600 0.020 0.000 0.940 194 K CA -0.396 55.899 56.287 0.013 0.000 0.811 194 K CB 2.207 34.709 32.500 0.003 0.000 1.120 194 K HN 0.739 nan 8.250 nan 0.000 0.428 195 G N 0.346 109.166 108.800 0.032 0.000 2.448 195 G HA2 0.395 4.357 3.960 0.004 0.000 0.324 195 G HA3 0.395 4.357 3.960 0.004 0.000 0.324 195 G C 0.888 175.809 174.900 0.034 0.000 1.203 195 G CA -0.733 44.399 45.100 0.052 0.000 0.954 195 G HN 0.667 nan 8.290 nan 0.000 0.480 196 G N 0.349 109.153 108.800 0.008 0.000 2.661 196 G HA2 -0.297 3.666 3.960 0.004 0.000 0.224 196 G HA3 -0.297 3.666 3.960 0.004 0.000 0.224 196 G C 1.053 175.766 174.900 -0.313 0.000 1.114 196 G CA 1.163 46.167 45.100 -0.160 0.000 0.751 196 G HN 0.465 nan 8.290 nan 0.000 0.609 197 F N 0.407 120.363 119.950 0.011 0.000 2.678 197 F HA 0.485 5.015 4.527 0.004 0.000 0.305 197 F C 1.350 177.144 175.800 -0.009 0.000 1.090 197 F CA 0.334 58.336 58.000 0.003 0.000 1.272 197 F CB 1.095 40.101 39.000 0.010 0.000 1.060 197 F HN 0.415 nan 8.300 nan 0.000 0.576 198 G N -0.056 108.818 108.800 0.123 0.000 2.325 198 G HA2 0.281 4.243 3.960 0.004 0.000 0.295 198 G HA3 0.281 4.243 3.960 0.004 0.000 0.295 198 G C -1.580 173.345 174.900 0.042 0.000 1.274 198 G CA -0.993 44.145 45.100 0.064 0.000 0.857 198 G HN 0.007 nan 8.290 nan 0.000 0.499 199 E N -0.983 119.231 120.200 0.023 0.000 2.250 199 E HA 0.668 5.021 4.350 0.004 0.000 0.265 199 E C -0.905 175.708 176.600 0.022 0.000 1.033 199 E CA -0.874 55.538 56.400 0.019 0.000 0.888 199 E CB 2.429 32.134 29.700 0.009 0.000 1.151 199 E HN 0.317 nan 8.360 nan 0.000 0.412 200 V N 0.703 120.632 119.914 0.026 0.000 2.540 200 V HA 0.408 4.531 4.120 0.004 0.000 0.302 200 V C 0.018 176.131 176.094 0.032 0.000 1.035 200 V CA -0.721 61.597 62.300 0.030 0.000 0.873 200 V CB 0.936 32.783 31.823 0.040 0.000 0.992 200 V HN 1.040 nan 8.190 nan 0.000 0.428 201 C N 2.455 121.777 119.300 0.037 0.000 3.241 201 C HA 0.966 5.429 4.460 0.004 0.000 0.312 201 C C 0.216 175.255 174.990 0.082 0.000 1.350 201 C CA -0.807 58.243 59.018 0.054 0.000 1.415 201 C CB 1.188 28.954 27.740 0.044 0.000 1.770 201 C HN 1.248 nan 8.230 nan 0.000 0.466 202 A N 0.622 123.516 122.820 0.123 0.000 2.401 202 A HA 0.708 5.031 4.320 0.004 0.000 0.259 202 A C 0.476 178.201 177.584 0.235 0.000 1.103 202 A CA 0.413 52.554 52.037 0.173 0.000 0.789 202 A CB -0.508 18.600 19.000 0.179 0.000 1.035 202 A HN 2.337 nan 8.150 nan 0.000 0.491 203 C N 0.862 120.301 119.300 0.232 0.000 3.213 203 C HA 0.916 5.379 4.460 0.004 0.000 0.319 203 C C -0.777 174.410 174.990 0.329 0.000 1.386 203 C CA -0.699 58.452 59.018 0.222 0.000 1.494 203 C CB 1.041 28.807 27.740 0.044 0.000 1.905 203 C HN 1.042 nan 8.230 nan 0.000 0.456 204 Q N 0.644 120.644 119.800 0.333 0.000 2.315 204 Q HA 0.606 4.948 4.340 0.004 0.000 0.273 204 Q C -1.645 174.561 176.000 0.342 0.000 1.053 204 Q CA -0.452 55.558 55.803 0.345 0.000 0.817 204 Q CB 2.370 31.326 28.738 0.363 0.000 1.326 204 Q HN 0.804 nan 8.270 nan 0.000 0.423 205 V N 5.141 125.253 119.914 0.329 0.000 2.508 205 V HA 0.106 4.228 4.120 0.004 0.000 0.281 205 V C 1.215 177.343 176.094 0.057 0.000 1.041 205 V CA 0.261 62.656 62.300 0.158 0.000 1.016 205 V CB 0.896 32.844 31.823 0.208 0.000 0.984 205 V HN 0.853 nan 8.190 nan 0.000 0.478 206 R N 3.870 124.355 120.500 -0.025 0.000 2.073 206 R HA -0.136 4.207 4.340 0.004 0.000 0.234 206 R C 2.303 178.626 176.300 0.038 0.000 1.134 206 R CA 1.532 57.636 56.100 0.006 0.000 0.952 206 R CB -0.419 29.868 30.300 -0.022 0.000 0.850 206 R HN 0.832 nan 8.270 nan 0.000 0.433 207 A N 0.468 123.318 122.820 0.050 0.000 1.940 207 A HA -0.177 4.145 4.320 0.004 0.000 0.219 207 A C 2.128 179.753 177.584 0.067 0.000 1.176 207 A CA 2.133 54.254 52.037 0.140 0.000 0.631 207 A CB -0.565 18.543 19.000 0.181 0.000 0.814 207 A HN 0.543 nan 8.150 nan 0.000 0.446 208 T N -6.443 108.112 114.554 0.002 0.000 2.969 208 T HA 0.440 4.792 4.350 0.004 0.000 0.250 208 T C 1.500 176.124 174.700 -0.127 0.000 1.021 208 T CA 1.052 63.095 62.100 -0.094 0.000 1.003 208 T CB 0.454 69.303 68.868 -0.032 0.000 1.040 208 T HN 1.702 nan 8.240 nan 0.000 0.492 209 G N 1.740 110.507 108.800 -0.055 0.000 2.199 209 G HA2 -0.296 3.667 3.960 0.004 0.000 0.254 209 G HA3 -0.296 3.667 3.960 0.004 0.000 0.254 209 G C 0.041 174.928 174.900 -0.021 0.000 0.982 209 G CA 0.313 45.389 45.100 -0.041 0.000 0.632 209 G HN 0.864 nan 8.290 nan 0.000 0.529 210 K N 1.274 121.658 120.400 -0.027 0.000 2.412 210 K HA 0.451 4.773 4.320 0.004 0.000 0.281 210 K C 1.014 177.550 176.600 -0.107 0.000 1.027 210 K CA -0.234 55.990 56.287 -0.106 0.000 0.989 210 K CB 0.120 32.522 32.500 -0.163 0.000 0.935 210 K HN 0.093 nan 8.250 nan 0.000 0.475 211 M N 4.181 123.674 119.600 -0.177 0.000 2.274 211 M HA 0.245 4.728 4.480 0.004 0.000 0.344 211 M C -0.656 175.472 176.300 -0.287 0.000 1.161 211 M CA 0.080 55.325 55.300 -0.091 0.000 1.126 211 M CB 0.557 33.127 32.600 -0.051 0.000 1.522 211 M HN 0.583 nan 8.290 nan 0.000 0.461 212 Y N -0.660 119.719 120.300 0.132 0.000 2.715 212 Y HA 0.693 5.246 4.550 0.004 0.000 0.331 212 Y C -0.052 175.898 175.900 0.084 0.000 1.197 212 Y CA -1.261 56.907 58.100 0.113 0.000 1.079 212 Y CB 1.501 40.049 38.460 0.147 0.000 1.298 212 Y HN 0.699 nan 8.280 nan 0.000 0.477 213 A N 0.176 123.161 122.820 0.274 0.000 2.295 213 A HA 0.629 4.952 4.320 0.004 0.000 0.318 213 A C -1.249 176.398 177.584 0.106 0.000 1.134 213 A CA -0.478 51.652 52.037 0.154 0.000 0.827 213 A CB 0.741 19.811 19.000 0.118 0.000 1.136 213 A HN 0.798 nan 8.150 nan 0.000 0.493 214 C N 2.439 121.769 119.300 0.049 0.000 2.383 214 C HA 0.635 5.098 4.460 0.004 0.000 0.330 214 C C -0.241 174.745 174.990 -0.007 0.000 1.168 214 C CA -0.741 58.269 59.018 -0.013 0.000 1.374 214 C CB -0.322 27.374 27.740 -0.073 0.000 2.014 214 C HN 0.886 nan 8.230 nan 0.000 0.439 215 K N 5.101 125.502 120.400 0.000 0.000 2.253 215 K HA 0.439 4.761 4.320 0.004 0.000 0.277 215 K C -0.381 176.210 176.600 -0.015 0.000 1.053 215 K CA -0.174 56.123 56.287 0.017 0.000 0.892 215 K CB 0.445 32.975 32.500 0.051 0.000 1.102 215 K HN 0.687 nan 8.250 nan 0.000 0.469 216 K N 4.045 124.433 120.400 -0.020 0.000 2.156 216 K HA 0.382 4.705 4.320 0.004 0.000 0.271 216 K C -0.735 175.862 176.600 -0.005 0.000 0.995 216 K CA -0.432 55.823 56.287 -0.052 0.000 0.890 216 K CB 1.182 33.648 32.500 -0.056 0.000 1.073 216 K HN 0.432 nan 8.250 nan 0.000 0.454 217 L N 2.940 124.134 121.223 -0.048 0.000 2.325 217 L HA 0.360 4.703 4.340 0.004 0.000 0.281 217 L C -0.350 176.498 176.870 -0.036 0.000 1.004 217 L CA -0.710 54.128 54.840 -0.003 0.000 0.823 217 L CB 1.693 43.690 42.059 -0.102 0.000 1.236 217 L HN 0.558 nan 8.230 nan 0.000 0.415 218 E N 2.660 122.891 120.200 0.051 0.000 2.229 218 E HA 0.136 4.489 4.350 0.004 0.000 0.283 218 E C 0.260 176.881 176.600 0.035 0.000 1.030 218 E CA -0.374 56.034 56.400 0.013 0.000 0.836 218 E CB 1.688 31.406 29.700 0.031 0.000 1.068 218 E HN 0.443 nan 8.360 nan 0.000 0.401 219 K N 2.548 122.935 120.400 -0.022 0.000 2.113 219 K HA -0.229 4.093 4.320 0.004 0.000 0.208 219 K C 1.549 178.218 176.600 0.115 0.000 1.047 219 K CA 1.301 57.616 56.287 0.048 0.000 0.928 219 K CB 0.015 32.494 32.500 -0.035 0.000 0.716 219 K HN 0.335 nan 8.250 nan 0.000 0.446 220 K N 0.723 121.168 120.400 0.075 0.000 2.020 220 K HA -0.191 4.132 4.320 0.004 0.000 0.212 220 K C 2.206 178.864 176.600 0.097 0.000 1.050 220 K CA 1.734 58.066 56.287 0.074 0.000 0.929 220 K CB -0.135 32.393 32.500 0.046 0.000 0.714 220 K HN 0.167 nan 8.250 nan 0.000 0.443 221 R N 0.251 120.829 120.500 0.129 0.000 2.115 221 R HA 0.001 4.344 4.340 0.004 0.000 0.226 221 R C 2.337 178.830 176.300 0.321 0.000 1.100 221 R CA 0.757 56.964 56.100 0.179 0.000 0.980 221 R CB -0.189 30.219 30.300 0.180 0.000 0.875 221 R HN 0.159 nan 8.270 nan 0.000 0.445 222 I N 1.535 122.286 120.570 0.303 0.000 2.179 222 I HA -0.258 3.915 4.170 0.004 0.000 0.242 222 I C 2.399 178.568 176.117 0.088 0.000 1.088 222 I CA 1.519 62.916 61.300 0.162 0.000 1.357 222 I CB -0.780 37.221 38.000 0.001 0.000 1.051 222 I HN 0.164 nan 8.210 nan 0.000 0.409 223 K N 1.161 121.609 120.400 0.080 0.000 2.097 223 K HA -0.204 4.118 4.320 0.004 0.000 0.205 223 K C 2.255 178.875 176.600 0.034 0.000 1.050 223 K CA 1.368 57.674 56.287 0.031 0.000 0.938 223 K CB 0.032 32.564 32.500 0.053 0.000 0.718 223 K HN 0.089 nan 8.250 nan 0.000 0.442 224 K N 0.391 120.829 120.400 0.062 0.000 2.025 224 K HA -0.066 4.257 4.320 0.004 0.000 0.207 224 K C 1.816 178.444 176.600 0.047 0.000 1.049 224 K CA 1.098 57.412 56.287 0.045 0.000 0.933 224 K CB 0.104 32.629 32.500 0.042 0.000 0.714 224 K HN 0.071 nan 8.250 nan 0.000 0.438 225 R N 1.037 121.593 120.500 0.092 0.000 2.313 225 R HA 0.032 4.375 4.340 0.004 0.000 0.199 225 R C -0.264 176.091 176.300 0.093 0.000 0.958 225 R CA 0.171 56.333 56.100 0.103 0.000 1.047 225 R CB 0.048 30.457 30.300 0.181 0.000 0.955 225 R HN 0.156 nan 8.270 nan 0.000 0.481 226 K N 0.094 120.520 120.400 0.043 0.000 3.540 226 K HA -0.189 4.134 4.320 0.004 0.000 0.274 226 K C 0.515 177.090 176.600 -0.041 0.000 0.890 226 K CA 0.500 56.770 56.287 -0.029 0.000 0.701 226 K CB -1.326 31.149 32.500 -0.041 0.000 1.523 226 K HN 0.401 nan 8.250 nan 0.000 0.450 227 G N 0.276 109.053 108.800 -0.039 0.000 3.814 227 G HA2 0.106 4.068 3.960 0.004 0.000 0.293 227 G HA3 0.106 4.068 3.960 0.004 0.000 0.293 227 G C 0.637 175.390 174.900 -0.245 0.000 1.243 227 G CA -0.427 44.621 45.100 -0.087 0.000 1.053 227 G HN 0.295 nan 8.290 nan 0.000 0.562 228 E N 1.071 121.062 120.200 -0.349 0.000 2.016 228 E HA 0.025 4.378 4.350 0.004 0.000 0.190 228 E C 2.809 179.221 176.600 -0.312 0.000 0.985 228 E CA 1.356 57.342 56.400 -0.689 0.000 0.802 228 E CB -0.127 28.965 29.700 -1.014 0.000 0.762 228 E HN 0.307 nan 8.360 nan 0.000 0.448 229 A N 0.949 123.653 122.820 -0.193 0.000 1.908 229 A HA -0.250 4.072 4.320 0.004 0.000 0.218 229 A C 2.210 179.802 177.584 0.013 0.000 1.181 229 A CA 2.030 54.039 52.037 -0.047 0.000 0.627 229 A CB -0.642 18.334 19.000 -0.041 0.000 0.818 229 A HN 0.378 nan 8.150 nan 0.000 0.445 230 M N -0.723 118.870 119.600 -0.012 0.000 2.254 230 M HA 0.025 4.507 4.480 0.004 0.000 0.265 230 M C 2.107 178.432 176.300 0.041 0.000 1.066 230 M CA 1.523 56.837 55.300 0.022 0.000 1.123 230 M CB -0.161 32.454 32.600 0.024 0.000 1.388 230 M HN 0.356 nan 8.290 nan 0.000 0.425 231 A N 0.557 123.390 122.820 0.021 0.000 1.929 231 A HA -0.081 4.241 4.320 0.004 0.000 0.216 231 A C 1.966 179.737 177.584 0.311 0.000 1.176 231 A CA 1.157 53.261 52.037 0.112 0.000 0.628 231 A CB -0.860 18.170 19.000 0.051 0.000 0.816 231 A HN 0.568 nan 8.150 nan 0.000 0.444 232 L N 0.658 122.106 121.223 0.375 0.000 2.083 232 L HA -0.154 4.189 4.340 0.004 0.000 0.209 232 L C 1.968 178.924 176.870 0.143 0.000 1.083 232 L CA 2.488 57.528 54.840 0.334 0.000 0.752 232 L CB -0.885 41.401 42.059 0.380 0.000 0.899 232 L HN 0.506 nan 8.230 nan 0.000 0.433 233 N N -0.244 118.528 118.700 0.119 0.000 2.084 233 N HA -0.274 4.469 4.740 0.004 0.000 0.190 233 N C 1.930 177.486 175.510 0.077 0.000 1.030 233 N CA 1.711 54.811 53.050 0.083 0.000 0.849 233 N CB -0.194 38.341 38.487 0.081 0.000 1.012 233 N HN 0.581 nan 8.380 nan 0.000 0.423 234 E N 0.254 120.508 120.200 0.090 0.000 2.085 234 E HA -0.262 4.091 4.350 0.004 0.000 0.194 234 E C 1.870 178.497 176.600 0.046 0.000 0.994 234 E CA 1.055 57.507 56.400 0.086 0.000 0.801 234 E CB -0.130 29.632 29.700 0.103 0.000 0.743 234 E HN 0.244 nan 8.360 nan 0.000 0.453 235 K N 0.468 120.874 120.400 0.010 0.000 2.057 235 K HA -0.200 4.123 4.320 0.004 0.000 0.206 235 K C 2.078 178.612 176.600 -0.110 0.000 1.050 235 K CA 1.703 57.917 56.287 -0.122 0.000 0.935 235 K CB -0.063 32.198 32.500 -0.399 0.000 0.715 235 K HN 0.257 nan 8.250 nan 0.000 0.439 236 Q N 0.195 119.956 119.800 -0.066 0.000 2.172 236 Q HA -0.014 4.328 4.340 0.004 0.000 0.200 236 Q C 2.224 178.216 176.000 -0.013 0.000 0.964 236 Q CA 1.083 56.856 55.803 -0.049 0.000 0.855 236 Q CB 0.031 28.752 28.738 -0.027 0.000 0.918 236 Q HN 0.325 nan 8.270 nan 0.000 0.444 237 I N 0.408 120.991 120.570 0.020 0.000 2.179 237 I HA -0.301 3.871 4.170 0.004 0.000 0.242 237 I C 2.028 178.162 176.117 0.029 0.000 1.088 237 I CA 1.098 62.427 61.300 0.048 0.000 1.357 237 I CB -0.153 37.900 38.000 0.088 0.000 1.051 237 I HN 0.221 nan 8.210 nan 0.000 0.409 238 L N 0.570 121.801 121.223 0.014 0.000 2.079 238 L HA -0.237 4.106 4.340 0.004 0.000 0.210 238 L C 2.642 179.504 176.870 -0.013 0.000 1.081 238 L CA 1.825 56.667 54.840 0.004 0.000 0.752 238 L CB -0.613 41.446 42.059 -0.001 0.000 0.896 238 L HN 0.416 nan 8.230 nan 0.000 0.433 239 E N 0.414 120.594 120.200 -0.034 0.000 2.230 239 E HA -0.239 4.113 4.350 0.004 0.000 0.192 239 E C 2.128 178.714 176.600 -0.023 0.000 0.987 239 E CA 0.704 57.079 56.400 -0.042 0.000 0.841 239 E CB -0.045 29.611 29.700 -0.074 0.000 0.783 239 E HN 0.369 nan 8.360 nan 0.000 0.481 240 K N 0.969 121.363 120.400 -0.010 0.000 2.103 240 K HA 0.012 4.335 4.320 0.004 0.000 0.204 240 K C 0.341 176.950 176.600 0.015 0.000 1.052 240 K CA 0.578 56.868 56.287 0.006 0.000 0.945 240 K CB 0.276 32.787 32.500 0.019 0.000 0.722 240 K HN -0.012 nan 8.250 nan 0.000 0.443 241 V N 2.430 122.354 119.914 0.017 0.000 2.583 241 V HA 0.048 4.170 4.120 0.004 0.000 0.287 241 V C -0.111 175.984 176.094 0.002 0.000 1.051 241 V CA -0.347 61.963 62.300 0.016 0.000 1.010 241 V CB 1.265 33.098 31.823 0.017 0.000 0.988 241 V HN 0.351 nan 8.190 nan 0.000 0.478 242 N N 2.871 121.570 118.700 -0.000 0.000 2.648 242 N HA 0.272 5.014 4.740 0.004 0.000 0.261 242 N C -1.354 174.141 175.510 -0.024 0.000 1.138 242 N CA 0.041 53.083 53.050 -0.014 0.000 0.804 242 N CB 1.501 39.979 38.487 -0.014 0.000 1.237 242 N HN 0.638 nan 8.380 nan 0.000 0.532 243 S N 1.810 117.485 115.700 -0.041 0.000 2.541 243 S HA 0.286 4.759 4.470 0.004 0.000 0.280 243 S C 1.037 175.537 174.600 -0.167 0.000 1.112 243 S CA -0.745 57.421 58.200 -0.057 0.000 0.925 243 S CB 1.352 64.550 63.200 -0.002 0.000 1.067 243 S HN 0.689 nan 8.310 nan 0.000 0.479 244 R N 2.075 122.374 120.500 -0.335 0.000 2.280 244 R HA 0.067 4.409 4.340 0.004 0.000 0.207 244 R C -0.123 175.662 176.300 -0.859 0.000 1.043 244 R CA 1.491 57.222 56.100 -0.615 0.000 1.006 244 R CB -0.377 29.516 30.300 -0.677 0.000 0.885 244 R HN 0.543 nan 8.270 nan 0.000 0.467 245 F N 0.438 120.372 119.950 -0.028 0.000 2.661 245 F HA 0.348 4.878 4.527 0.004 0.000 0.306 245 F C -0.143 175.627 175.800 -0.050 0.000 1.094 245 F CA -0.568 57.416 58.000 -0.028 0.000 1.254 245 F CB 1.084 40.061 39.000 -0.039 0.000 1.040 245 F HN -0.234 nan 8.300 nan 0.000 0.562 246 V N 0.178 120.096 119.914 0.007 0.000 2.709 246 V HA 0.317 4.440 4.120 0.004 0.000 0.308 246 V C 0.069 176.154 176.094 -0.014 0.000 1.062 246 V CA -1.490 60.799 62.300 -0.017 0.000 0.901 246 V CB 2.289 34.089 31.823 -0.040 0.000 1.003 246 V HN -0.249 nan 8.190 nan 0.000 0.425 247 V N 3.439 123.356 119.914 0.005 0.000 2.625 247 V HA -0.023 4.099 4.120 0.004 0.000 0.305 247 V C 0.866 176.974 176.094 0.024 0.000 1.055 247 V CA 0.905 63.222 62.300 0.028 0.000 1.209 247 V CB 1.069 32.919 31.823 0.046 0.000 0.877 247 V HN 0.977 nan 8.190 nan 0.000 0.489 248 S N 4.756 120.478 115.700 0.037 0.000 2.554 248 S HA 0.495 4.968 4.470 0.004 0.000 0.278 248 S C -0.357 174.267 174.600 0.041 0.000 1.242 248 S CA -0.485 57.735 58.200 0.033 0.000 1.051 248 S CB 1.158 64.385 63.200 0.045 0.000 0.986 248 S HN 0.548 nan 8.310 nan 0.000 0.502 249 L N 3.974 125.202 121.223 0.008 0.000 2.260 249 L HA 0.571 4.913 4.340 0.004 0.000 0.289 249 L C 0.704 177.543 176.870 -0.051 0.000 1.057 249 L CA 0.145 54.977 54.840 -0.013 0.000 0.811 249 L CB 0.639 42.678 42.059 -0.032 0.000 1.184 249 L HN 0.758 nan 8.230 nan 0.000 0.429 250 A N 4.554 127.313 122.820 -0.102 0.000 1.997 250 A HA 0.261 4.583 4.320 0.004 0.000 0.212 250 A C -0.168 177.130 177.584 -0.477 0.000 1.178 250 A CA 0.687 52.563 52.037 -0.268 0.000 0.698 250 A CB -0.027 18.746 19.000 -0.377 0.000 0.842 250 A HN 0.633 nan 8.150 nan 0.000 0.458 251 Y N -2.330 117.958 120.300 -0.020 0.000 2.571 251 Y HA 0.621 5.173 4.550 0.005 0.000 0.341 251 Y C -0.210 175.743 175.900 0.089 0.000 1.076 251 Y CA -0.719 57.431 58.100 0.082 0.000 1.029 251 Y CB 1.883 40.477 38.460 0.223 0.000 1.308 251 Y HN 0.141 nan 8.280 nan 0.000 0.461 252 A N 2.334 125.321 122.820 0.278 0.000 2.375 252 A HA 0.804 5.126 4.320 0.004 0.000 0.295 252 A C -1.819 175.982 177.584 0.361 0.000 1.066 252 A CA -0.643 51.515 52.037 0.202 0.000 0.722 252 A CB 0.492 19.406 19.000 -0.142 0.000 1.206 252 A HN 0.801 nan 8.150 nan 0.000 0.435 253 Y N 0.048 120.473 120.300 0.207 0.000 2.689 253 Y HA 0.782 5.334 4.550 0.004 0.000 0.333 253 Y C -0.566 175.390 175.900 0.093 0.000 1.190 253 Y CA -1.100 57.089 58.100 0.149 0.000 1.063 253 Y CB 0.988 39.526 38.460 0.130 0.000 1.294 253 Y HN 0.701 nan 8.280 nan 0.000 0.466 254 E N 0.553 120.805 120.200 0.086 0.000 2.212 254 E HA 0.620 4.973 4.350 0.004 0.000 0.268 254 E C -1.120 175.467 176.600 -0.020 0.000 0.902 254 E CA -1.022 55.301 56.400 -0.129 0.000 0.779 254 E CB 2.290 31.871 29.700 -0.199 0.000 1.172 254 E HN 0.622 nan 8.360 nan 0.000 0.409 255 T N 1.230 115.699 114.554 -0.142 0.000 2.884 255 T HA 0.174 4.526 4.350 0.004 0.000 0.277 255 T C 0.993 175.621 174.700 -0.121 0.000 0.976 255 T CA -0.702 61.358 62.100 -0.068 0.000 0.956 255 T CB 0.952 69.764 68.868 -0.093 0.000 1.113 255 T HN 0.454 nan 8.240 nan 0.000 0.554 256 K N 0.540 120.892 120.400 -0.080 0.000 2.097 256 K HA -0.064 4.258 4.320 0.004 0.000 0.205 256 K C 1.068 177.594 176.600 -0.123 0.000 1.050 256 K CA 1.337 57.569 56.287 -0.091 0.000 0.938 256 K CB -0.039 32.434 32.500 -0.046 0.000 0.718 256 K HN 0.388 nan 8.250 nan 0.000 0.442 257 D N -0.285 120.050 120.400 -0.109 0.000 2.348 257 D HA 0.099 4.742 4.640 0.004 0.000 0.211 257 D C -0.110 176.096 176.300 -0.155 0.000 0.998 257 D CA 0.310 54.246 54.000 -0.108 0.000 0.873 257 D CB 0.553 41.313 40.800 -0.067 0.000 0.925 257 D HN 0.190 nan 8.370 nan 0.000 0.524 258 A N -0.507 122.178 122.820 -0.225 0.000 2.602 258 A HA 0.669 4.992 4.320 0.004 0.000 0.290 258 A C -1.683 175.667 177.584 -0.390 0.000 1.114 258 A CA -0.678 51.204 52.037 -0.259 0.000 0.683 258 A CB 0.893 19.780 19.000 -0.188 0.000 1.281 258 A HN 0.030 nan 8.150 nan 0.000 0.416 259 L N 0.189 121.150 121.223 -0.437 0.000 2.322 259 L HA 0.582 4.925 4.340 0.004 0.000 0.281 259 L C -0.871 175.757 176.870 -0.403 0.000 1.014 259 L CA -0.593 53.888 54.840 -0.598 0.000 0.815 259 L CB 1.640 43.011 42.059 -1.147 0.000 1.247 259 L HN 0.704 nan 8.230 nan 0.000 0.421 260 C N 3.794 122.872 119.300 -0.370 0.000 2.507 260 C HA 0.626 5.088 4.460 0.004 0.000 0.319 260 C C -0.029 174.939 174.990 -0.037 0.000 1.208 260 C CA -0.829 57.999 59.018 -0.315 0.000 1.619 260 C CB 1.468 28.726 27.740 -0.803 0.000 2.230 260 C HN 0.594 nan 8.230 nan 0.000 0.492 261 L N 3.036 124.273 121.223 0.022 0.000 2.319 261 L HA 0.527 4.870 4.340 0.004 0.000 0.281 261 L C -0.520 176.365 176.870 0.025 0.000 1.005 261 L CA -0.374 54.505 54.840 0.065 0.000 0.828 261 L CB 1.154 43.266 42.059 0.089 0.000 1.227 261 L HN 0.405 nan 8.230 nan 0.000 0.415 262 V N 5.382 125.321 119.914 0.043 0.000 2.432 262 V HA 0.449 4.571 4.120 0.004 0.000 0.275 262 V C 0.174 176.248 176.094 -0.033 0.000 1.043 262 V CA -0.210 62.073 62.300 -0.028 0.000 0.925 262 V CB 1.549 33.325 31.823 -0.078 0.000 0.985 262 V HN 0.528 nan 8.190 nan 0.000 0.466 263 L N 2.896 124.150 121.223 0.053 0.000 2.371 263 L HA 0.506 4.848 4.340 0.004 0.000 0.262 263 L C 0.359 177.402 176.870 0.290 0.000 1.006 263 L CA -0.778 54.138 54.840 0.126 0.000 0.818 263 L CB 2.421 44.541 42.059 0.100 0.000 1.354 263 L HN 0.489 nan 8.230 nan 0.000 0.415 264 T N 2.580 117.289 114.554 0.257 0.000 2.849 264 T HA 0.001 4.353 4.350 0.004 0.000 0.289 264 T C -0.123 174.685 174.700 0.179 0.000 1.010 264 T CA 0.050 62.293 62.100 0.238 0.000 1.161 264 T CB -0.013 68.932 68.868 0.129 0.000 0.989 264 T HN 0.249 nan 8.240 nan 0.000 0.523 265 L N 5.748 127.059 121.223 0.147 0.000 2.385 265 L HA 0.291 4.634 4.340 0.004 0.000 0.281 265 L C -0.196 176.711 176.870 0.061 0.000 1.106 265 L CA 0.277 55.174 54.840 0.096 0.000 0.856 265 L CB 0.050 42.146 42.059 0.061 0.000 1.186 265 L HN 0.528 nan 8.230 nan 0.000 0.453 266 M N 5.090 124.729 119.600 0.063 0.000 2.047 266 M HA 0.265 4.748 4.480 0.004 0.000 0.342 266 M C 0.109 176.434 176.300 0.041 0.000 1.058 266 M CA 0.153 55.487 55.300 0.057 0.000 0.991 266 M CB 0.588 33.230 32.600 0.070 0.000 1.474 266 M HN 0.594 nan 8.290 nan 0.000 0.419 267 N N 1.005 119.720 118.700 0.026 0.000 2.184 267 N HA 0.209 4.951 4.740 0.004 0.000 0.206 267 N C 1.383 176.901 175.510 0.014 0.000 1.151 267 N CA 0.112 53.165 53.050 0.005 0.000 0.878 267 N CB 0.692 39.168 38.487 -0.018 0.000 1.014 267 N HN 0.844 nan 8.380 nan 0.000 0.512 268 G N -0.714 108.123 108.800 0.061 0.000 3.189 268 G HA2 0.453 4.415 3.960 0.004 0.000 0.225 268 G HA3 0.453 4.415 3.960 0.004 0.000 0.225 268 G C 0.547 175.594 174.900 0.246 0.000 1.159 268 G CA 0.134 45.320 45.100 0.144 0.000 0.763 268 G HN 0.423 nan 8.290 nan 0.000 0.549 269 G N 0.429 109.283 108.800 0.090 0.000 2.746 269 G HA2 0.120 4.082 3.960 0.004 0.000 0.685 269 G HA3 0.120 4.082 3.960 0.004 0.000 0.685 269 G C -0.436 174.560 174.900 0.160 0.000 1.350 269 G CA -0.155 44.947 45.100 0.003 0.000 0.837 269 G HN 0.771 nan 8.290 nan 0.000 0.564 270 D N -1.016 119.462 120.400 0.130 0.000 2.437 270 D HA 0.590 5.233 4.640 0.004 0.000 0.259 270 D C 1.796 178.261 176.300 0.276 0.000 1.118 270 D CA -0.804 53.300 54.000 0.174 0.000 1.017 270 D CB 0.651 41.520 40.800 0.115 0.000 1.120 270 D HN 0.389 nan 8.370 nan 0.000 0.541 271 L N -0.683 120.659 121.223 0.198 0.000 2.217 271 L HA -0.027 4.316 4.340 0.004 0.000 0.211 271 L C 2.407 179.402 176.870 0.208 0.000 1.107 271 L CA 0.730 55.699 54.840 0.214 0.000 0.783 271 L CB -0.425 41.698 42.059 0.107 0.000 0.919 271 L HN 0.552 nan 8.230 nan 0.000 0.442 272 K N 0.550 121.072 120.400 0.203 0.000 2.009 272 K HA -0.263 4.059 4.320 0.004 0.000 0.210 272 K C 2.190 178.968 176.600 0.297 0.000 1.049 272 K CA 1.775 58.219 56.287 0.263 0.000 0.929 272 K CB -0.282 32.354 32.500 0.227 0.000 0.714 272 K HN 0.066 nan 8.250 nan 0.000 0.440 273 F N 1.546 121.549 119.950 0.087 0.000 2.087 273 F HA -0.326 4.203 4.527 0.004 0.000 0.299 273 F C 2.243 178.055 175.800 0.019 0.000 1.100 273 F CA 1.954 59.955 58.000 0.003 0.000 1.226 273 F CB -0.262 38.646 39.000 -0.153 0.000 0.983 273 F HN 0.246 nan 8.300 nan 0.000 0.479 274 H N -0.108 119.069 119.070 0.179 0.000 2.436 274 H HA 0.009 4.568 4.556 0.004 0.000 0.294 274 H C 2.522 177.885 175.328 0.058 0.000 1.048 274 H CA 1.785 57.928 56.048 0.157 0.000 1.353 274 H CB -0.360 29.544 29.762 0.238 0.000 1.414 274 H HN 0.354 nan 8.280 nan 0.000 0.536 275 I N -0.089 120.441 120.570 -0.066 0.000 2.226 275 I HA -0.282 3.891 4.170 0.004 0.000 0.245 275 I C 1.205 176.948 176.117 -0.624 0.000 1.100 275 I CA 1.413 62.337 61.300 -0.627 0.000 1.374 275 I CB -0.161 37.288 38.000 -0.919 0.000 1.057 275 I HN 0.162 nan 8.210 nan 0.000 0.413 276 Y N -0.814 119.418 120.300 -0.112 0.000 2.485 276 Y HA 0.063 4.616 4.550 0.004 0.000 0.260 276 Y C 1.909 177.733 175.900 -0.126 0.000 1.173 276 Y CA -0.180 57.855 58.100 -0.108 0.000 1.252 276 Y CB -0.160 38.266 38.460 -0.058 0.000 1.123 276 Y HN 0.266 nan 8.280 nan 0.000 0.524 277 H N -1.079 117.856 119.070 -0.225 0.000 2.524 277 H HA 0.122 4.680 4.556 0.004 0.000 0.280 277 H C 1.060 176.299 175.328 -0.148 0.000 1.018 277 H CA 0.105 55.976 56.048 -0.296 0.000 1.165 277 H CB 0.288 29.588 29.762 -0.770 0.000 1.411 277 H HN 0.223 nan 8.280 nan 0.000 0.569 278 M N 0.083 119.498 119.600 -0.309 0.000 2.299 278 M HA 0.217 4.699 4.480 0.004 0.000 0.264 278 M C 2.011 178.238 176.300 -0.122 0.000 1.095 278 M CA 1.358 56.497 55.300 -0.268 0.000 1.165 278 M CB -0.758 31.717 32.600 -0.208 0.000 1.349 278 M HN 0.519 nan 8.290 nan 0.000 0.446 279 G N -0.866 107.893 108.800 -0.068 0.000 2.604 279 G HA2 -0.171 3.792 3.960 0.004 0.000 0.205 279 G HA3 -0.171 3.792 3.960 0.004 0.000 0.205 279 G C 0.492 175.377 174.900 -0.025 0.000 1.186 279 G CA -0.270 44.813 45.100 -0.028 0.000 0.753 279 G HN 0.401 nan 8.290 nan 0.000 0.526 280 Q N 2.054 121.824 119.800 -0.051 0.000 2.569 280 Q HA 0.637 4.979 4.340 0.004 0.000 0.226 280 Q C 0.423 176.368 176.000 -0.091 0.000 1.136 280 Q CA 0.387 56.158 55.803 -0.053 0.000 0.947 280 Q CB 0.701 29.409 28.738 -0.050 0.000 1.218 280 Q HN 0.892 nan 8.270 nan 0.000 0.547 281 A N 1.568 124.339 122.820 -0.083 0.000 2.524 281 A HA 0.543 4.866 4.320 0.004 0.000 0.250 281 A C 0.609 178.018 177.584 -0.292 0.000 1.078 281 A CA 1.009 52.927 52.037 -0.200 0.000 0.761 281 A CB 0.102 19.035 19.000 -0.113 0.000 1.012 281 A HN 0.778 nan 8.150 nan 0.000 0.500 282 G N 0.622 109.169 108.800 -0.421 0.000 2.359 282 G HA2 0.428 4.391 3.960 0.004 0.000 0.314 282 G HA3 0.428 4.391 3.960 0.004 0.000 0.314 282 G C -1.239 173.486 174.900 -0.292 0.000 1.364 282 G CA -0.993 43.834 45.100 -0.454 0.000 0.978 282 G HN 0.685 nan 8.290 nan 0.000 0.615 283 F N 0.341 120.193 119.950 -0.162 0.000 2.561 283 F HA 0.713 5.242 4.527 0.004 0.000 0.321 283 F C -1.840 173.877 175.800 -0.138 0.000 1.065 283 F CA -2.652 55.268 58.000 -0.134 0.000 0.934 283 F CB 1.467 40.414 39.000 -0.089 0.000 1.215 283 F HN 0.247 nan 8.300 nan 0.000 0.471 284 P HA 0.122 nan 4.420 nan 0.000 0.269 284 P C 0.746 178.040 177.300 -0.011 0.000 1.209 284 P CA 0.017 63.113 63.100 -0.006 0.000 0.776 284 P CB 0.859 32.540 31.700 -0.031 0.000 0.876 285 E N 1.695 121.868 120.200 -0.045 0.000 2.055 285 E HA -0.325 4.028 4.350 0.004 0.000 0.209 285 E C 1.995 178.581 176.600 -0.023 0.000 1.036 285 E CA 2.037 58.412 56.400 -0.042 0.000 0.849 285 E CB -0.510 29.158 29.700 -0.053 0.000 0.767 285 E HN 0.562 nan 8.360 nan 0.000 0.461 286 A N 1.360 124.159 122.820 -0.035 0.000 1.909 286 A HA -0.355 3.967 4.320 0.004 0.000 0.221 286 A C 2.102 179.649 177.584 -0.062 0.000 1.223 286 A CA 2.388 54.404 52.037 -0.034 0.000 0.658 286 A CB -0.811 18.153 19.000 -0.061 0.000 0.831 286 A HN 0.220 nan 8.150 nan 0.000 0.462 287 R N -0.863 119.549 120.500 -0.146 0.000 2.062 287 R HA -0.057 4.285 4.340 0.004 0.000 0.231 287 R C 2.468 178.585 176.300 -0.307 0.000 1.136 287 R CA 1.510 57.401 56.100 -0.349 0.000 0.948 287 R CB -0.484 29.559 30.300 -0.428 0.000 0.845 287 R HN 0.480 nan 8.270 nan 0.000 0.430 288 A N 0.315 123.143 122.820 0.014 0.000 1.883 288 A HA -0.143 4.179 4.320 0.004 0.000 0.217 288 A C 2.292 179.984 177.584 0.181 0.000 1.186 288 A CA 1.804 53.979 52.037 0.231 0.000 0.624 288 A CB -0.736 18.391 19.000 0.211 0.000 0.822 288 A HN 0.252 nan 8.150 nan 0.000 0.444 289 V N -1.435 118.552 119.914 0.122 0.000 2.332 289 V HA -0.259 3.864 4.120 0.004 0.000 0.248 289 V C 2.269 178.510 176.094 0.246 0.000 1.055 289 V CA 2.205 64.626 62.300 0.201 0.000 1.038 289 V CB -0.903 31.003 31.823 0.139 0.000 0.651 289 V HN 0.613 nan 8.190 nan 0.000 0.450 290 F N -0.269 119.657 119.950 -0.040 0.000 2.126 290 F HA -0.215 4.315 4.527 0.005 0.000 0.299 290 F C 2.239 178.040 175.800 0.000 0.000 1.096 290 F CA 1.711 59.652 58.000 -0.099 0.000 1.255 290 F CB -0.306 38.535 39.000 -0.265 0.000 0.997 290 F HN 0.170 nan 8.300 nan 0.000 0.479 291 Y N -0.035 120.394 120.300 0.216 0.000 2.200 291 Y HA -0.046 4.506 4.550 0.004 0.000 0.290 291 Y C 2.581 178.528 175.900 0.079 0.000 1.137 291 Y CA 0.596 58.784 58.100 0.147 0.000 1.163 291 Y CB -1.617 36.961 38.460 0.197 0.000 0.988 291 Y HN 0.107 nan 8.280 nan 0.000 0.518 292 A N 0.163 123.166 122.820 0.305 0.000 1.908 292 A HA -0.157 4.166 4.320 0.004 0.000 0.218 292 A C 2.510 180.182 177.584 0.146 0.000 1.181 292 A CA 2.112 54.324 52.037 0.290 0.000 0.627 292 A CB -1.191 18.063 19.000 0.425 0.000 0.818 292 A HN 0.388 nan 8.150 nan 0.000 0.445 293 A N -0.371 122.445 122.820 -0.007 0.000 1.898 293 A HA -0.152 4.170 4.320 0.004 0.000 0.216 293 A C 1.931 179.306 177.584 -0.348 0.000 1.181 293 A CA 1.574 53.421 52.037 -0.318 0.000 0.620 293 A CB -0.497 18.134 19.000 -0.615 0.000 0.819 293 A HN 0.634 nan 8.150 nan 0.000 0.442 294 E N -0.447 119.511 120.200 -0.404 0.000 2.106 294 E HA -0.116 4.236 4.350 0.004 0.000 0.192 294 E C 1.830 178.162 176.600 -0.445 0.000 0.984 294 E CA 1.070 57.124 56.400 -0.577 0.000 0.806 294 E CB -0.235 29.333 29.700 -0.220 0.000 0.750 294 E HN 0.708 nan 8.360 nan 0.000 0.458 295 I N 0.553 121.040 120.570 -0.138 0.000 2.353 295 I HA -0.265 3.908 4.170 0.004 0.000 0.248 295 I C 2.731 178.793 176.117 -0.092 0.000 1.119 295 I CA 0.325 61.590 61.300 -0.058 0.000 1.417 295 I CB -0.252 37.778 38.000 0.049 0.000 1.078 295 I HN 0.273 nan 8.210 nan 0.000 0.421 296 C N 0.770 120.046 119.300 -0.041 0.000 2.413 296 C HA -0.241 4.221 4.460 0.004 0.000 0.276 296 C C 3.224 178.173 174.990 -0.068 0.000 1.248 296 C CA 1.155 60.202 59.018 0.049 0.000 1.742 296 C CB -1.047 26.726 27.740 0.056 0.000 2.017 296 C HN 0.663 nan 8.230 nan 0.000 0.481 297 C N 0.717 119.871 119.300 -0.243 0.000 2.413 297 C HA 0.014 4.477 4.460 0.004 0.000 0.276 297 C C 2.927 177.831 174.990 -0.142 0.000 1.248 297 C CA 1.386 60.237 59.018 -0.277 0.000 1.742 297 C CB -1.908 25.434 27.740 -0.663 0.000 2.017 297 C HN 0.824 nan 8.230 nan 0.000 0.481 298 G N 0.235 108.951 108.800 -0.141 0.000 2.402 298 G HA2 -0.138 3.824 3.960 0.004 0.000 0.216 298 G HA3 -0.138 3.824 3.960 0.004 0.000 0.216 298 G C 1.562 176.365 174.900 -0.162 0.000 1.162 298 G CA 0.515 45.614 45.100 -0.001 0.000 0.777 298 G HN 0.532 nan 8.290 nan 0.000 0.539 299 L N 0.187 121.246 121.223 -0.273 0.000 2.083 299 L HA -0.065 4.278 4.340 0.004 0.000 0.209 299 L C 2.755 179.260 176.870 -0.609 0.000 1.083 299 L CA 1.560 56.056 54.840 -0.573 0.000 0.752 299 L CB -0.361 41.215 42.059 -0.805 0.000 0.899 299 L HN 0.390 nan 8.230 nan 0.000 0.433 300 E N 0.387 120.453 120.200 -0.224 0.000 2.051 300 E HA -0.257 4.096 4.350 0.004 0.000 0.192 300 E C 1.622 178.173 176.600 -0.082 0.000 0.991 300 E CA 1.591 57.945 56.400 -0.077 0.000 0.799 300 E CB 0.100 29.802 29.700 0.004 0.000 0.748 300 E HN 0.398 nan 8.360 nan 0.000 0.449 301 D N 0.529 120.894 120.400 -0.058 0.000 2.144 301 D HA -0.152 4.490 4.640 0.004 0.000 0.199 301 D C 2.119 178.402 176.300 -0.028 0.000 0.984 301 D CA 0.837 54.829 54.000 -0.013 0.000 0.834 301 D CB -0.174 40.647 40.800 0.035 0.000 0.955 301 D HN 0.270 nan 8.370 nan 0.000 0.465 302 L N -0.081 121.088 121.223 -0.089 0.000 2.027 302 L HA -0.153 4.190 4.340 0.004 0.000 0.206 302 L C 2.361 179.273 176.870 0.070 0.000 1.074 302 L CA 1.219 56.046 54.840 -0.022 0.000 0.745 302 L CB -0.515 41.509 42.059 -0.058 0.000 0.898 302 L HN 0.201 nan 8.230 nan 0.000 0.433 303 H N -0.857 118.131 119.070 -0.136 0.000 2.421 303 H HA -0.177 4.382 4.556 0.004 0.000 0.298 303 H C 2.382 177.536 175.328 -0.291 0.000 1.087 303 H CA 0.947 56.755 56.048 -0.399 0.000 1.330 303 H CB 0.052 29.488 29.762 -0.543 0.000 1.388 303 H HN 0.248 nan 8.280 nan 0.000 0.526 304 R N 1.337 121.830 120.500 -0.011 0.000 2.120 304 R HA -0.124 4.219 4.340 0.004 0.000 0.234 304 R C 0.977 177.305 176.300 0.046 0.000 1.123 304 R CA 1.315 57.417 56.100 0.003 0.000 0.975 304 R CB 0.160 30.467 30.300 0.011 0.000 0.866 304 R HN 0.271 nan 8.270 nan 0.000 0.446 305 E N 0.995 121.241 120.200 0.076 0.000 2.463 305 E HA 0.001 4.354 4.350 0.004 0.000 0.191 305 E C -0.137 176.588 176.600 0.209 0.000 1.083 305 E CA 0.027 56.507 56.400 0.134 0.000 0.872 305 E CB 0.047 29.823 29.700 0.126 0.000 0.966 305 E HN 0.282 nan 8.360 nan 0.000 0.491 306 R N 0.030 120.637 120.500 0.178 0.000 3.531 306 R HA -0.172 4.170 4.340 0.004 0.000 0.280 306 R C -0.311 176.172 176.300 0.304 0.000 1.130 306 R CA 0.471 56.730 56.100 0.265 0.000 0.757 306 R CB -2.198 28.156 30.300 0.091 0.000 1.218 306 R HN 0.183 nan 8.270 nan 0.000 0.454 307 I N 0.427 121.229 120.570 0.386 0.000 2.389 307 I HA 0.280 4.453 4.170 0.004 0.000 0.288 307 I C 0.134 176.548 176.117 0.495 0.000 0.999 307 I CA -0.870 60.646 61.300 0.361 0.000 1.129 307 I CB 2.101 40.261 38.000 0.266 0.000 1.288 307 I HN -0.142 nan 8.210 nan 0.000 0.444 308 V N 7.483 127.643 119.914 0.410 0.000 2.427 308 V HA 0.190 4.312 4.120 0.004 0.000 0.286 308 V C 0.110 176.410 176.094 0.343 0.000 1.034 308 V CA 0.008 62.560 62.300 0.420 0.000 0.893 308 V CB 1.585 33.572 31.823 0.274 0.000 0.982 308 V HN 0.709 nan 8.190 nan 0.000 0.452 309 Y N 6.469 126.877 120.300 0.181 0.000 2.153 309 Y HA 0.122 4.674 4.550 0.004 0.000 0.289 309 Y C 1.979 177.930 175.900 0.085 0.000 1.119 309 Y CA 1.677 59.841 58.100 0.108 0.000 1.116 309 Y CB -0.061 38.431 38.460 0.054 0.000 1.004 309 Y HN 0.821 nan 8.280 nan 0.000 0.501 310 R N -0.776 119.675 120.500 -0.081 0.000 3.840 310 R HA -0.216 4.127 4.340 0.004 0.000 0.464 310 R C -0.299 175.812 176.300 -0.316 0.000 0.986 310 R CA 1.177 57.176 56.100 -0.168 0.000 1.305 310 R CB -2.028 28.237 30.300 -0.059 0.000 1.950 310 R HN 0.387 nan 8.270 nan 0.000 0.526 311 D N 0.407 120.374 120.400 -0.722 0.000 2.740 311 D HA 0.136 4.779 4.640 0.004 0.000 0.301 311 D C -0.816 175.139 176.300 -0.575 0.000 1.408 311 D CA -0.411 53.253 54.000 -0.560 0.000 0.808 311 D CB 0.374 40.884 40.800 -0.484 0.000 1.128 311 D HN 0.051 nan 8.370 nan 0.000 0.465 312 L N 2.311 123.296 121.223 -0.396 0.000 2.500 312 L HA 0.247 4.590 4.340 0.004 0.000 0.272 312 L C 0.001 176.792 176.870 -0.132 0.000 1.149 312 L CA 0.736 55.586 54.840 0.017 0.000 0.897 312 L CB -0.316 41.871 42.059 0.212 0.000 1.178 312 L HN 0.120 nan 8.230 nan 0.000 0.473 313 K N 3.529 123.814 120.400 -0.193 0.000 2.533 313 K HA 0.572 4.895 4.320 0.004 0.000 0.284 313 K C -2.759 173.723 176.600 -0.197 0.000 1.025 313 K CA -1.636 54.349 56.287 -0.505 0.000 0.900 313 K CB 0.928 32.900 32.500 -0.880 0.000 1.519 313 K HN 0.025 nan 8.250 nan 0.000 0.432 314 P HA -0.203 nan 4.420 nan 0.000 0.218 314 P C 0.650 177.977 177.300 0.045 0.000 1.149 314 P CA 1.241 64.349 63.100 0.012 0.000 0.817 314 P CB 0.086 31.837 31.700 0.086 0.000 0.785 315 E N -1.120 119.093 120.200 0.023 0.000 2.347 315 E HA -0.092 4.261 4.350 0.004 0.000 0.196 315 E C 0.845 177.481 176.600 0.060 0.000 1.008 315 E CA 0.845 57.281 56.400 0.059 0.000 0.852 315 E CB -0.918 28.814 29.700 0.054 0.000 0.783 315 E HN 0.261 nan 8.360 nan 0.000 0.505 316 N N 0.403 119.136 118.700 0.056 0.000 2.280 316 N HA 0.107 4.850 4.740 0.004 0.000 0.192 316 N C -0.392 175.186 175.510 0.113 0.000 1.109 316 N CA 0.024 53.135 53.050 0.101 0.000 0.855 316 N CB 0.530 39.101 38.487 0.139 0.000 0.974 316 N HN 0.094 nan 8.380 nan 0.000 0.482 317 I N 2.076 122.697 120.570 0.086 0.000 2.307 317 I HA 0.274 4.446 4.170 0.004 0.000 0.289 317 I C 0.237 176.396 176.117 0.069 0.000 1.021 317 I CA -0.637 60.706 61.300 0.071 0.000 1.224 317 I CB 0.373 38.403 38.000 0.050 0.000 1.376 317 I HN -0.176 nan 8.210 nan 0.000 0.470 318 L N 6.041 127.309 121.223 0.075 0.000 2.352 318 L HA 0.573 4.915 4.340 0.004 0.000 0.269 318 L C -0.108 176.816 176.870 0.090 0.000 1.034 318 L CA -0.842 54.048 54.840 0.084 0.000 0.806 318 L CB 1.675 43.782 42.059 0.079 0.000 1.244 318 L HN 0.295 nan 8.230 nan 0.000 0.447 319 L N 0.900 122.189 121.223 0.110 0.000 2.331 319 L HA 0.394 4.737 4.340 0.004 0.000 0.275 319 L C -0.499 176.441 176.870 0.117 0.000 1.022 319 L CA -0.813 54.100 54.840 0.122 0.000 0.812 319 L CB 1.853 43.994 42.059 0.138 0.000 1.257 319 L HN 0.650 nan 8.230 nan 0.000 0.435 320 D N -0.640 119.835 120.400 0.126 0.000 2.539 320 D HA 0.091 4.733 4.640 0.004 0.000 0.276 320 D C 0.331 176.645 176.300 0.022 0.000 1.206 320 D CA -0.479 53.570 54.000 0.081 0.000 1.081 320 D CB 0.606 41.474 40.800 0.114 0.000 1.142 320 D HN 0.328 nan 8.370 nan 0.000 0.595 321 D N -1.574 118.766 120.400 -0.100 0.000 2.178 321 D HA -0.128 4.515 4.640 0.004 0.000 0.201 321 D C 1.337 177.464 176.300 -0.288 0.000 0.980 321 D CA 1.337 55.189 54.000 -0.247 0.000 0.842 321 D CB -0.263 40.264 40.800 -0.454 0.000 0.948 321 D HN 0.510 nan 8.370 nan 0.000 0.472 322 H N -1.683 117.402 119.070 0.026 0.000 2.539 322 H HA 0.337 4.896 4.556 0.004 0.000 0.269 322 H C 1.381 176.646 175.328 -0.106 0.000 0.980 322 H CA 0.492 56.527 56.048 -0.021 0.000 1.152 322 H CB 0.730 30.533 29.762 0.068 0.000 1.407 322 H HN 0.138 nan 8.280 nan 0.000 0.564 323 G N 0.637 109.467 108.800 0.050 0.000 2.132 323 G HA2 -0.260 3.703 3.960 0.004 0.000 0.234 323 G HA3 -0.260 3.703 3.960 0.004 0.000 0.234 323 G C -0.330 174.616 174.900 0.077 0.000 0.989 323 G CA -0.353 44.785 45.100 0.064 0.000 0.676 323 G HN 0.440 nan 8.290 nan 0.000 0.522 324 H N -0.213 119.024 119.070 0.278 0.000 2.511 324 H HA 0.561 5.119 4.556 0.004 0.000 0.346 324 H C 0.944 176.431 175.328 0.265 0.000 1.128 324 H CA 0.551 56.801 56.048 0.337 0.000 1.342 324 H CB 1.473 31.399 29.762 0.274 0.000 1.470 324 H HN 0.526 nan 8.280 nan 0.000 0.546 325 I N -0.445 120.376 120.570 0.418 0.000 2.793 325 I HA 0.551 4.724 4.170 0.004 0.000 0.313 325 I C -0.145 176.127 176.117 0.257 0.000 0.998 325 I CA -0.739 60.715 61.300 0.255 0.000 1.140 325 I CB 1.254 39.347 38.000 0.156 0.000 1.327 325 I HN 0.403 nan 8.210 nan 0.000 0.491 326 R N 3.185 123.781 120.500 0.160 0.000 2.698 326 R HA 0.625 4.967 4.340 0.004 0.000 0.275 326 R C -1.251 175.089 176.300 0.067 0.000 1.001 326 R CA -0.954 55.219 56.100 0.121 0.000 0.896 326 R CB 2.138 32.483 30.300 0.075 0.000 1.218 326 R HN 0.614 nan 8.270 nan 0.000 0.462 327 I N 1.120 121.697 120.570 0.011 0.000 2.529 327 I HA 0.123 4.295 4.170 0.004 0.000 0.284 327 I C 0.510 176.600 176.117 -0.045 0.000 1.082 327 I CA 0.460 61.712 61.300 -0.080 0.000 1.406 327 I CB 1.411 39.232 38.000 -0.298 0.000 1.405 327 I HN 0.432 nan 8.210 nan 0.000 0.548 328 S N 3.613 119.330 115.700 0.027 0.000 2.632 328 S HA 0.366 4.839 4.470 0.004 0.000 0.289 328 S C -0.870 173.831 174.600 0.167 0.000 1.115 328 S CA -0.435 57.816 58.200 0.085 0.000 0.889 328 S CB 1.294 64.549 63.200 0.093 0.000 1.116 328 S HN 0.773 nan 8.310 nan 0.000 0.486 329 D N 0.837 121.328 120.400 0.152 0.000 3.357 329 D HA -0.129 4.514 4.640 0.004 0.000 0.238 329 D C -0.517 175.939 176.300 0.259 0.000 1.126 329 D CA 0.379 54.486 54.000 0.178 0.000 0.984 329 D CB -1.173 39.721 40.800 0.155 0.000 0.925 329 D HN 0.380 nan 8.370 nan 0.000 0.414 330 L N 1.540 122.899 121.223 0.227 0.000 2.728 330 L HA 0.385 4.728 4.340 0.004 0.000 0.235 330 L C 2.416 179.400 176.870 0.191 0.000 1.197 330 L CA 0.670 55.677 54.840 0.279 0.000 0.992 330 L CB 0.309 42.489 42.059 0.201 0.000 1.263 330 L HN 0.476 nan 8.230 nan 0.000 0.484 331 G N -0.387 108.504 108.800 0.151 0.000 2.479 331 G HA2 -0.171 3.791 3.960 0.004 0.000 0.220 331 G HA3 -0.171 3.791 3.960 0.004 0.000 0.220 331 G C 1.276 176.236 174.900 0.100 0.000 1.115 331 G CA 0.499 45.672 45.100 0.121 0.000 0.757 331 G HN 0.411 nan 8.290 nan 0.000 0.560 332 L N 0.493 121.762 121.223 0.078 0.000 2.667 332 L HA 0.417 4.759 4.340 0.004 0.000 0.232 332 L C 1.448 178.365 176.870 0.078 0.000 1.138 332 L CA -0.550 54.320 54.840 0.050 0.000 0.921 332 L CB 0.178 42.229 42.059 -0.014 0.000 1.180 332 L HN 0.182 nan 8.230 nan 0.000 0.487 333 A N 0.352 123.256 122.820 0.139 0.000 2.332 333 A HA 0.557 4.880 4.320 0.004 0.000 0.258 333 A C -0.466 177.213 177.584 0.159 0.000 1.087 333 A CA -0.077 52.076 52.037 0.193 0.000 0.802 333 A CB 1.344 20.507 19.000 0.272 0.000 1.042 333 A HN -0.016 nan 8.150 nan 0.000 0.489 334 V N 1.733 121.749 119.914 0.170 0.000 3.012 334 V HA 0.330 4.452 4.120 0.004 0.000 0.307 334 V C -0.772 175.425 176.094 0.171 0.000 1.166 334 V CA -0.782 61.608 62.300 0.149 0.000 0.974 334 V CB 1.990 33.874 31.823 0.102 0.000 1.040 334 V HN 1.102 nan 8.190 nan 0.000 0.428 335 H N 4.562 123.684 119.070 0.086 0.000 2.610 335 H HA 0.514 5.073 4.556 0.004 0.000 0.336 335 H C -1.223 174.132 175.328 0.046 0.000 1.087 335 H CA -0.042 56.061 56.048 0.091 0.000 1.405 335 H CB 1.701 31.507 29.762 0.074 0.000 1.460 335 H HN 0.454 nan 8.280 nan 0.000 0.538 336 V N 8.602 128.213 119.914 -0.506 0.000 2.311 336 V HA 0.188 4.310 4.120 0.004 0.000 0.275 336 V C -2.088 173.732 176.094 -0.457 0.000 1.022 336 V CA -1.702 60.361 62.300 -0.394 0.000 0.830 336 V CB 0.830 32.383 31.823 -0.450 0.000 1.012 336 V HN 0.748 nan 8.190 nan 0.000 0.452 337 P HA 0.054 nan 4.420 nan 0.000 0.267 337 P C 0.052 177.336 177.300 -0.025 0.000 1.200 337 P CA -0.150 62.955 63.100 0.010 0.000 0.772 337 P CB 0.425 32.173 31.700 0.079 0.000 0.855 338 E N 1.734 121.961 120.200 0.044 0.000 2.652 338 E HA 0.008 4.360 4.350 0.004 0.000 0.255 338 E C 1.552 178.163 176.600 0.019 0.000 0.952 338 E CA 1.400 57.826 56.400 0.044 0.000 0.947 338 E CB -0.464 29.277 29.700 0.068 0.000 0.912 338 E HN 0.839 nan 8.360 nan 0.000 0.489 339 G N 3.203 112.010 108.800 0.011 0.000 2.245 339 G HA2 -0.339 3.623 3.960 0.004 0.000 0.264 339 G HA3 -0.339 3.623 3.960 0.004 0.000 0.264 339 G C 0.382 175.265 174.900 -0.029 0.000 0.985 339 G CA 0.757 45.856 45.100 -0.002 0.000 0.625 339 G HN 0.524 nan 8.290 nan 0.000 0.536 340 Q N 0.097 119.866 119.800 -0.051 0.000 2.169 340 Q HA 0.655 4.998 4.340 0.004 0.000 0.234 340 Q C 0.427 176.347 176.000 -0.134 0.000 0.980 340 Q CA -0.008 55.749 55.803 -0.076 0.000 0.941 340 Q CB 1.306 30.004 28.738 -0.065 0.000 1.199 340 Q HN 0.503 nan 8.270 nan 0.000 0.496 341 T N -2.152 112.309 114.554 -0.155 0.000 2.926 341 T HA 0.791 5.144 4.350 0.004 0.000 0.289 341 T C -0.244 174.300 174.700 -0.261 0.000 1.054 341 T CA -0.912 61.053 62.100 -0.225 0.000 1.015 341 T CB 0.951 69.705 68.868 -0.189 0.000 1.167 341 T HN 0.627 nan 8.240 nan 0.000 0.526 342 I N -2.131 118.199 120.570 -0.401 0.000 3.108 342 I HA 0.783 4.955 4.170 0.004 0.000 0.312 342 I C -1.038 174.706 176.117 -0.621 0.000 1.095 342 I CA -1.318 59.731 61.300 -0.418 0.000 1.000 342 I CB 2.392 40.167 38.000 -0.375 0.000 1.229 342 I HN 0.611 nan 8.210 nan 0.000 0.454 343 K N 1.484 121.642 120.400 -0.403 0.000 2.328 343 K HA 0.767 5.089 4.320 0.004 0.000 0.246 343 K C -0.876 175.652 176.600 -0.119 0.000 0.955 343 K CA -0.722 55.393 56.287 -0.288 0.000 0.817 343 K CB 2.102 34.514 32.500 -0.147 0.000 1.208 343 K HN 1.144 nan 8.250 nan 0.000 0.432 344 G N 2.896 111.732 108.800 0.060 0.000 2.404 344 G HA2 -0.036 3.926 3.960 0.004 0.000 0.230 344 G HA3 -0.036 3.926 3.960 0.004 0.000 0.230 344 G C -1.249 173.747 174.900 0.159 0.000 1.516 344 G CA -0.944 44.217 45.100 0.101 0.000 1.026 344 G HN 0.533 nan 8.290 nan 0.000 0.660 345 R N 0.987 121.533 120.500 0.077 0.000 2.413 345 R HA 0.349 4.691 4.340 0.004 0.000 0.333 345 R C 0.614 176.930 176.300 0.026 0.000 1.074 345 R CA 0.315 56.434 56.100 0.032 0.000 0.982 345 R CB 0.367 30.671 30.300 0.007 0.000 0.981 345 R HN 0.972 nan 8.270 nan 0.000 0.452 346 V N -0.796 119.130 119.914 0.019 0.000 3.078 346 V HA 0.981 5.104 4.120 0.004 0.000 0.311 346 V C 0.164 176.250 176.094 -0.014 0.000 1.138 346 V CA -0.182 62.125 62.300 0.011 0.000 1.007 346 V CB 2.041 33.881 31.823 0.029 0.000 1.045 346 V HN 0.874 nan 8.190 nan 0.000 0.432 347 G N 1.226 110.022 108.800 -0.008 0.000 2.331 347 G HA2 0.276 4.239 3.960 0.004 0.000 0.479 347 G HA3 0.276 4.239 3.960 0.004 0.000 0.479 347 G C -0.510 174.404 174.900 0.023 0.000 1.262 347 G CA -0.248 44.844 45.100 -0.014 0.000 1.029 347 G HN 1.308 nan 8.290 nan 0.000 0.487 348 T N 0.640 115.234 114.554 0.066 0.000 2.875 348 T HA 0.461 4.814 4.350 0.004 0.000 0.284 348 T C 1.845 176.637 174.700 0.153 0.000 0.995 348 T CA 0.185 62.360 62.100 0.124 0.000 1.060 348 T CB 1.774 70.748 68.868 0.176 0.000 0.967 348 T HN 0.932 nan 8.240 nan 0.000 0.476 349 V N 3.126 123.102 119.914 0.103 0.000 2.250 349 V HA -0.198 3.924 4.120 0.004 0.000 0.250 349 V C 2.475 178.598 176.094 0.048 0.000 1.060 349 V CA 2.619 64.953 62.300 0.057 0.000 1.030 349 V CB -0.860 30.983 31.823 0.034 0.000 0.643 349 V HN 1.105 nan 8.190 nan 0.000 0.445 350 G N -3.067 105.754 108.800 0.036 0.000 2.985 350 G HA2 -0.071 3.892 3.960 0.004 0.000 0.209 350 G HA3 -0.071 3.892 3.960 0.004 0.000 0.209 350 G C 0.942 175.720 174.900 -0.204 0.000 1.165 350 G CA 0.110 45.152 45.100 -0.097 0.000 0.776 350 G HN 0.619 nan 8.290 nan 0.000 0.541 351 Y N -0.357 120.043 120.300 0.167 0.000 2.481 351 Y HA 0.428 4.980 4.550 0.004 0.000 0.247 351 Y C 1.421 177.473 175.900 0.254 0.000 1.151 351 Y CA -0.579 57.658 58.100 0.230 0.000 1.238 351 Y CB 0.286 38.835 38.460 0.148 0.000 1.179 351 Y HN -0.004 nan 8.280 nan 0.000 0.524 352 M N 1.214 120.942 119.600 0.213 0.000 2.188 352 M HA 0.330 4.813 4.480 0.004 0.000 0.354 352 M C 0.571 176.725 176.300 -0.242 0.000 1.342 352 M CA -0.340 54.967 55.300 0.011 0.000 1.117 352 M CB 0.650 33.216 32.600 -0.057 0.000 1.670 352 M HN 0.210 nan 8.290 nan 0.000 0.466 353 A N 5.559 128.052 122.820 -0.545 0.000 2.386 353 A HA 0.260 4.582 4.320 0.004 0.000 0.246 353 A C -1.737 175.332 177.584 -0.860 0.000 1.089 353 A CA -1.161 50.111 52.037 -1.275 0.000 0.790 353 A CB -0.402 18.109 19.000 -0.815 0.000 1.042 353 A HN 0.618 nan 8.150 nan 0.000 0.497 354 P HA -0.166 nan 4.420 nan 0.000 0.215 354 P C 0.938 178.047 177.300 -0.318 0.000 1.157 354 P CA 1.768 64.550 63.100 -0.530 0.000 0.868 354 P CB 0.038 31.455 31.700 -0.471 0.000 0.788 355 E N -0.650 119.386 120.200 -0.274 0.000 2.108 355 E HA -0.183 4.169 4.350 0.004 0.000 0.203 355 E C 1.944 178.476 176.600 -0.113 0.000 1.022 355 E CA 1.589 57.906 56.400 -0.139 0.000 0.823 355 E CB -1.301 28.341 29.700 -0.098 0.000 0.744 355 E HN 0.069 nan 8.360 nan 0.000 0.456 356 V N 0.590 120.376 119.914 -0.213 0.000 2.453 356 V HA -0.182 3.941 4.120 0.004 0.000 0.247 356 V C 2.375 178.399 176.094 -0.117 0.000 1.048 356 V CA 1.473 63.672 62.300 -0.169 0.000 1.049 356 V CB -0.416 31.224 31.823 -0.305 0.000 0.672 356 V HN 0.372 nan 8.190 nan 0.000 0.457 357 V N -1.052 118.762 119.914 -0.167 0.000 2.719 357 V HA -0.055 4.068 4.120 0.004 0.000 0.252 357 V C 1.953 177.991 176.094 -0.093 0.000 1.065 357 V CA 1.488 63.713 62.300 -0.126 0.000 1.086 357 V CB -0.814 30.919 31.823 -0.151 0.000 0.700 357 V HN 0.486 nan 8.190 nan 0.000 0.467 358 K N 1.185 121.526 120.400 -0.099 0.000 2.589 358 K HA 0.107 4.430 4.320 0.004 0.000 0.192 358 K C 0.839 177.417 176.600 -0.035 0.000 1.029 358 K CA 0.608 56.855 56.287 -0.066 0.000 1.031 358 K CB -0.841 31.617 32.500 -0.070 0.000 0.821 358 K HN 0.710 nan 8.250 nan 0.000 0.502 359 N N 1.747 120.435 118.700 -0.020 0.000 2.708 359 N HA -0.227 4.516 4.740 0.004 0.000 0.251 359 N C -1.001 174.517 175.510 0.013 0.000 1.017 359 N CA 0.090 53.145 53.050 0.010 0.000 0.742 359 N CB -0.297 38.188 38.487 -0.003 0.000 0.943 359 N HN 0.408 nan 8.380 nan 0.000 0.539 360 E N -0.080 120.136 120.200 0.026 0.000 2.322 360 E HA 0.300 4.652 4.350 0.004 0.000 0.257 360 E C 0.194 176.820 176.600 0.044 0.000 1.155 360 E CA -0.475 55.937 56.400 0.021 0.000 0.936 360 E CB 0.801 30.508 29.700 0.012 0.000 1.130 360 E HN 0.205 nan 8.360 nan 0.000 0.465 361 R N 0.550 121.039 120.500 -0.019 0.000 2.500 361 R HA 0.380 4.723 4.340 0.004 0.000 0.277 361 R C -0.907 175.350 176.300 -0.071 0.000 1.026 361 R CA -0.423 55.595 56.100 -0.138 0.000 1.058 361 R CB 0.649 30.860 30.300 -0.148 0.000 1.078 361 R HN 0.485 nan 8.270 nan 0.000 0.509 362 Y N -2.850 117.390 120.300 -0.100 0.000 2.609 362 Y HA 0.351 4.904 4.550 0.004 0.000 0.336 362 Y C 0.417 176.197 175.900 -0.199 0.000 1.129 362 Y CA -1.021 57.010 58.100 -0.115 0.000 1.040 362 Y CB 0.995 39.400 38.460 -0.091 0.000 1.310 362 Y HN 0.649 nan 8.280 nan 0.000 0.460 363 T N -2.334 112.137 114.554 -0.139 0.000 3.535 363 T HA 0.254 4.607 4.350 0.004 0.000 0.223 363 T C 0.608 175.020 174.700 -0.481 0.000 0.933 363 T CA 0.756 62.551 62.100 -0.508 0.000 1.445 363 T CB -0.329 68.140 68.868 -0.665 0.000 1.286 363 T HN 0.590 nan 8.240 nan 0.000 0.436 364 F N 1.572 121.542 119.950 0.033 0.000 2.728 364 F HA 0.332 4.860 4.527 0.002 0.000 0.314 364 F C 2.666 178.475 175.800 0.015 0.000 1.094 364 F CA -0.122 57.806 58.000 -0.119 0.000 1.217 364 F CB 0.357 39.109 39.000 -0.413 0.000 1.056 364 F HN 0.318 nan 8.300 nan 0.000 0.577 365 S N 0.268 116.133 115.700 0.274 0.000 2.402 365 S HA -0.069 4.403 4.470 0.004 0.000 0.229 365 S C -0.766 173.970 174.600 0.227 0.000 1.021 365 S CA 0.692 59.088 58.200 0.327 0.000 0.974 365 S CB -1.587 61.755 63.200 0.238 0.000 0.800 365 S HN 0.139 nan 8.310 nan 0.000 0.484 366 P HA -0.095 nan 4.420 nan 0.000 0.217 366 P C 0.734 178.103 177.300 0.114 0.000 1.151 366 P CA 1.604 64.686 63.100 -0.030 0.000 0.849 366 P CB -0.196 31.327 31.700 -0.296 0.000 0.787 367 D N -2.228 118.212 120.400 0.066 0.000 2.149 367 D HA -0.116 4.527 4.640 0.004 0.000 0.201 367 D C 1.839 178.106 176.300 -0.054 0.000 0.972 367 D CA 0.983 54.974 54.000 -0.014 0.000 0.835 367 D CB -0.753 40.008 40.800 -0.066 0.000 0.966 367 D HN 0.309 nan 8.370 nan 0.000 0.476 368 W N 0.595 122.082 121.300 0.312 0.000 2.402 368 W HA -0.066 4.597 4.660 0.005 0.000 0.286 368 W C 2.351 179.035 176.519 0.275 0.000 1.221 368 W CA -0.117 57.388 57.345 0.267 0.000 1.257 368 W CB -0.467 29.136 29.460 0.240 0.000 1.120 368 W HN 0.074 nan 8.180 nan 0.000 0.551 369 W N 1.622 123.100 121.300 0.297 0.000 2.355 369 W HA -0.242 4.420 4.660 0.003 0.000 0.309 369 W C 2.050 178.698 176.519 0.215 0.000 1.206 369 W CA 2.513 59.990 57.345 0.220 0.000 1.284 369 W CB -0.998 28.543 29.460 0.134 0.000 1.145 369 W HN -0.084 nan 8.180 nan 0.000 0.502 370 A N 1.214 124.263 122.820 0.382 0.000 1.940 370 A HA -0.251 4.072 4.320 0.004 0.000 0.219 370 A C 2.024 179.733 177.584 0.208 0.000 1.176 370 A CA 2.004 54.217 52.037 0.294 0.000 0.631 370 A CB -1.254 17.902 19.000 0.259 0.000 0.814 370 A HN 0.377 nan 8.150 nan 0.000 0.446 371 L N 0.166 121.515 121.223 0.211 0.000 2.042 371 L HA -0.059 4.284 4.340 0.004 0.000 0.210 371 L C 2.379 179.374 176.870 0.207 0.000 1.076 371 L CA 2.323 57.299 54.840 0.227 0.000 0.749 371 L CB -1.100 41.149 42.059 0.316 0.000 0.893 371 L HN 0.305 nan 8.230 nan 0.000 0.432 372 G N -1.256 107.634 108.800 0.151 0.000 2.446 372 G HA2 -0.286 3.677 3.960 0.004 0.000 0.217 372 G HA3 -0.286 3.677 3.960 0.004 0.000 0.217 372 G C 1.594 176.525 174.900 0.051 0.000 1.168 372 G CA 1.043 46.186 45.100 0.070 0.000 0.771 372 G HN 0.546 nan 8.290 nan 0.000 0.551 373 C N -0.164 119.113 119.300 -0.037 0.000 2.429 373 C HA 0.028 4.491 4.460 0.004 0.000 0.277 373 C C 2.641 177.779 174.990 0.247 0.000 1.262 373 C CA 0.547 59.590 59.018 0.042 0.000 1.733 373 C CB -0.909 26.921 27.740 0.149 0.000 2.010 373 C HN 0.393 nan 8.230 nan 0.000 0.483 374 L N 0.553 121.935 121.223 0.265 0.000 2.072 374 L HA 0.009 4.351 4.340 0.004 0.000 0.205 374 L C 2.230 179.240 176.870 0.234 0.000 1.079 374 L CA 1.616 56.611 54.840 0.259 0.000 0.752 374 L CB -1.379 40.802 42.059 0.204 0.000 0.906 374 L HN 0.247 nan 8.230 nan 0.000 0.436 375 L N -1.319 120.045 121.223 0.235 0.000 2.083 375 L HA -0.238 4.104 4.340 0.004 0.000 0.209 375 L C 2.412 179.414 176.870 0.221 0.000 1.083 375 L CA 1.787 56.759 54.840 0.219 0.000 0.752 375 L CB -0.994 41.192 42.059 0.212 0.000 0.899 375 L HN 0.428 nan 8.230 nan 0.000 0.433 376 Y N 0.338 120.732 120.300 0.158 0.000 2.145 376 Y HA -0.289 4.263 4.550 0.004 0.000 0.286 376 Y C 2.665 178.637 175.900 0.120 0.000 1.145 376 Y CA 2.206 60.444 58.100 0.231 0.000 1.148 376 Y CB -0.050 38.469 38.460 0.099 0.000 0.981 376 Y HN 0.437 nan 8.280 nan 0.000 0.507 377 E N -0.163 120.255 120.200 0.364 0.000 2.150 377 E HA -0.218 4.134 4.350 0.004 0.000 0.193 377 E C 2.145 178.722 176.600 -0.039 0.000 0.985 377 E CA 1.279 57.815 56.400 0.227 0.000 0.814 377 E CB -0.179 29.683 29.700 0.269 0.000 0.752 377 E HN 0.563 nan 8.360 nan 0.000 0.466 378 M N 0.031 119.599 119.600 -0.053 0.000 2.159 378 M HA -0.143 4.340 4.480 0.004 0.000 0.263 378 M C 2.069 178.182 176.300 -0.313 0.000 1.063 378 M CA 1.282 56.441 55.300 -0.234 0.000 1.110 378 M CB -0.041 32.591 32.600 0.053 0.000 1.374 378 M HN 0.228 nan 8.290 nan 0.000 0.411 379 I N -0.659 119.735 120.570 -0.294 0.000 2.339 379 I HA -0.108 4.065 4.170 0.004 0.000 0.245 379 I C 2.450 178.259 176.117 -0.513 0.000 1.096 379 I CA 0.854 61.864 61.300 -0.483 0.000 1.408 379 I CB -0.297 37.203 38.000 -0.834 0.000 1.092 379 I HN 0.155 nan 8.210 nan 0.000 0.423 380 A N 0.271 122.811 122.820 -0.467 0.000 2.119 380 A HA 0.141 4.463 4.320 0.004 0.000 0.217 380 A C 1.951 179.451 177.584 -0.140 0.000 1.153 380 A CA 0.933 52.810 52.037 -0.267 0.000 0.692 380 A CB -0.917 17.955 19.000 -0.213 0.000 0.799 380 A HN 0.584 nan 8.150 nan 0.000 0.458 381 G N -1.707 106.985 108.800 -0.181 0.000 2.179 381 G HA2 -0.259 3.704 3.960 0.004 0.000 0.257 381 G HA3 -0.259 3.704 3.960 0.004 0.000 0.257 381 G C 0.020 174.973 174.900 0.088 0.000 1.010 381 G CA 0.953 45.959 45.100 -0.157 0.000 0.736 381 G HN 1.055 nan 8.290 nan 0.000 0.513 382 Q N -0.580 119.307 119.800 0.145 0.000 2.426 382 Q HA 0.614 4.956 4.340 0.004 0.000 0.278 382 Q C -0.094 176.057 176.000 0.253 0.000 1.007 382 Q CA 0.022 55.958 55.803 0.222 0.000 0.850 382 Q CB 1.366 30.197 28.738 0.155 0.000 1.427 382 Q HN 0.664 nan 8.270 nan 0.000 0.391 383 S N 2.684 118.473 115.700 0.148 0.000 2.580 383 S HA 0.354 4.827 4.470 0.004 0.000 0.274 383 S C -1.638 172.814 174.600 -0.247 0.000 1.329 383 S CA -1.067 57.129 58.200 -0.008 0.000 1.036 383 S CB 0.596 63.732 63.200 -0.106 0.000 0.919 383 S HN 0.645 nan 8.310 nan 0.000 0.515 384 P HA 0.049 nan 4.420 nan 0.000 0.226 384 P C 0.174 176.669 177.300 -1.341 0.000 1.153 384 P CA 1.143 63.404 63.100 -1.398 0.000 0.777 384 P CB -0.086 30.362 31.700 -2.088 0.000 0.794 385 F N -2.401 117.379 119.950 -0.284 0.000 2.915 385 F HA 0.324 4.853 4.527 0.004 0.000 0.347 385 F C 0.864 176.583 175.800 -0.133 0.000 1.104 385 F CA -0.481 57.416 58.000 -0.172 0.000 1.126 385 F CB 0.424 39.352 39.000 -0.121 0.000 1.145 385 F HN -0.172 nan 8.300 nan 0.000 0.541 386 Q N 1.141 120.920 119.800 -0.034 0.000 2.394 386 Q HA 0.469 4.811 4.340 0.004 0.000 0.273 386 Q C -0.914 175.061 176.000 -0.041 0.000 1.089 386 Q CA -0.503 55.282 55.803 -0.029 0.000 0.812 386 Q CB 1.792 30.507 28.738 -0.039 0.000 1.353 386 Q HN 0.205 nan 8.270 nan 0.000 0.438 387 Q N 1.300 121.086 119.800 -0.024 0.000 2.312 387 Q HA 0.294 4.637 4.340 0.004 0.000 0.236 387 Q C 0.259 176.240 176.000 -0.033 0.000 0.965 387 Q CA -0.517 55.273 55.803 -0.022 0.000 0.894 387 Q CB 1.112 29.839 28.738 -0.018 0.000 1.225 387 Q HN 0.601 nan 8.270 nan 0.000 0.478 388 R N 1.711 122.183 120.500 -0.046 0.000 2.109 388 R HA -0.181 4.162 4.340 0.004 0.000 0.227 388 R C 0.989 177.225 176.300 -0.106 0.000 1.132 388 R CA 2.142 58.166 56.100 -0.126 0.000 0.907 388 R CB -0.112 30.088 30.300 -0.167 0.000 0.825 388 R HN 0.472 nan 8.270 nan 0.000 0.432 389 K N 0.186 120.542 120.400 -0.074 0.000 2.035 389 K HA 0.113 4.435 4.320 0.004 0.000 0.213 389 K C 0.280 176.859 176.600 -0.036 0.000 1.027 389 K CA 0.868 57.121 56.287 -0.057 0.000 0.950 389 K CB -0.325 32.149 32.500 -0.043 0.000 0.790 389 K HN -0.002 nan 8.250 nan 0.000 0.448 390 K N 2.100 122.485 120.400 -0.025 0.000 2.383 390 K HA 0.009 4.332 4.320 0.004 0.000 0.286 390 K C -0.757 175.834 176.600 -0.015 0.000 1.051 390 K CA 0.208 56.485 56.287 -0.017 0.000 0.974 390 K CB 0.374 32.867 32.500 -0.012 0.000 0.968 390 K HN -0.033 nan 8.250 nan 0.000 0.475 391 K N 4.189 124.582 120.400 -0.012 0.000 2.118 391 K HA 0.353 4.675 4.320 0.004 0.000 0.254 391 K C -0.031 176.567 176.600 -0.005 0.000 0.961 391 K CA -0.718 55.564 56.287 -0.009 0.000 0.876 391 K CB 1.419 33.916 32.500 -0.006 0.000 1.077 391 K HN 0.522 nan 8.250 nan 0.000 0.440 392 I N 2.077 122.646 120.570 -0.002 0.000 2.488 392 I HA 0.112 4.284 4.170 0.004 0.000 0.299 392 I C 0.628 176.745 176.117 0.001 0.000 0.984 392 I CA -0.653 60.648 61.300 0.001 0.000 1.250 392 I CB 1.253 39.256 38.000 0.005 0.000 1.389 392 I HN 0.472 nan 8.210 nan 0.000 0.488 393 K N 5.762 126.162 120.400 -0.000 0.000 2.382 393 K HA 0.160 4.482 4.320 0.004 0.000 0.275 393 K C 0.934 177.532 176.600 -0.003 0.000 1.009 393 K CA -0.345 55.941 56.287 -0.002 0.000 0.970 393 K CB 1.028 33.526 32.500 -0.003 0.000 0.934 393 K HN 0.577 nan 8.250 nan 0.000 0.479 394 R N 1.640 122.138 120.500 -0.004 0.000 2.159 394 R HA -0.298 4.044 4.340 0.004 0.000 0.249 394 R C 1.835 178.125 176.300 -0.015 0.000 1.136 394 R CA 2.562 58.657 56.100 -0.008 0.000 0.951 394 R CB -0.228 30.067 30.300 -0.008 0.000 0.876 394 R HN 0.964 nan 8.270 nan 0.000 0.440 395 E N -0.325 119.866 120.200 -0.015 0.000 2.051 395 E HA -0.210 4.143 4.350 0.004 0.000 0.192 395 E C 1.919 178.507 176.600 -0.020 0.000 0.991 395 E CA 1.146 57.535 56.400 -0.019 0.000 0.799 395 E CB 0.044 29.735 29.700 -0.016 0.000 0.748 395 E HN 0.259 nan 8.360 nan 0.000 0.449 396 E N 0.198 120.391 120.200 -0.011 0.000 2.077 396 E HA -0.139 4.213 4.350 0.004 0.000 0.193 396 E C 2.190 178.788 176.600 -0.003 0.000 0.989 396 E CA 0.635 57.032 56.400 -0.006 0.000 0.800 396 E CB -0.184 29.517 29.700 0.002 0.000 0.746 396 E HN 0.141 nan 8.360 nan 0.000 0.452 397 V N 0.934 120.847 119.914 -0.003 0.000 2.343 397 V HA -0.244 3.878 4.120 0.004 0.000 0.247 397 V C 2.267 178.336 176.094 -0.041 0.000 1.051 397 V CA 1.946 64.249 62.300 0.006 0.000 1.036 397 V CB -0.413 31.413 31.823 0.005 0.000 0.654 397 V HN 0.248 nan 8.190 nan 0.000 0.451 398 E N -0.333 119.832 120.200 -0.058 0.000 2.077 398 E HA -0.231 4.122 4.350 0.004 0.000 0.193 398 E C 2.486 179.023 176.600 -0.105 0.000 0.989 398 E CA 1.103 57.445 56.400 -0.096 0.000 0.800 398 E CB -0.166 29.489 29.700 -0.075 0.000 0.746 398 E HN 0.406 nan 8.360 nan 0.000 0.452 399 R N 0.577 121.038 120.500 -0.065 0.000 2.091 399 R HA -0.163 4.179 4.340 0.004 0.000 0.238 399 R C 2.219 178.486 176.300 -0.055 0.000 1.136 399 R CA 1.191 57.258 56.100 -0.054 0.000 0.959 399 R CB -0.174 30.109 30.300 -0.028 0.000 0.856 399 R HN 0.180 nan 8.270 nan 0.000 0.437 400 L N -0.027 121.177 121.223 -0.032 0.000 2.109 400 L HA -0.115 4.228 4.340 0.004 0.000 0.207 400 L C 2.480 179.271 176.870 -0.131 0.000 1.086 400 L CA 0.605 55.459 54.840 0.024 0.000 0.760 400 L CB -0.397 41.755 42.059 0.155 0.000 0.910 400 L HN 0.019 nan 8.230 nan 0.000 0.437 401 V N 0.347 120.044 119.914 -0.362 0.000 2.282 401 V HA -0.345 3.777 4.120 0.004 0.000 0.249 401 V C 2.534 178.405 176.094 -0.371 0.000 1.057 401 V CA 1.993 63.899 62.300 -0.657 0.000 1.032 401 V CB -0.554 30.955 31.823 -0.524 0.000 0.645 401 V HN 0.445 nan 8.190 nan 0.000 0.447 402 K N -0.728 119.529 120.400 -0.238 0.000 2.062 402 K HA -0.103 4.219 4.320 0.004 0.000 0.205 402 K C 2.003 178.549 176.600 -0.089 0.000 1.051 402 K CA 1.499 57.684 56.287 -0.171 0.000 0.941 402 K CB -0.047 32.373 32.500 -0.132 0.000 0.719 402 K HN 0.493 nan 8.250 nan 0.000 0.440 403 E N -0.211 119.957 120.200 -0.054 0.000 2.465 403 E HA 0.071 4.423 4.350 0.004 0.000 0.209 403 E C -0.785 175.834 176.600 0.031 0.000 0.951 403 E CA -0.080 56.315 56.400 -0.009 0.000 0.997 403 E CB 1.310 31.004 29.700 -0.010 0.000 1.025 403 E HN -0.106 nan 8.360 nan 0.000 0.500 404 V N 3.104 123.056 119.914 0.064 0.000 2.487 404 V HA 0.319 4.442 4.120 0.004 0.000 0.298 404 V C -2.475 173.735 176.094 0.193 0.000 1.028 404 V CA -2.277 60.089 62.300 0.110 0.000 0.860 404 V CB 1.468 33.355 31.823 0.106 0.000 0.991 404 V HN -0.020 nan 8.190 nan 0.000 0.427 405 P HA 0.154 nan 4.420 nan 0.000 0.271 405 P C -0.203 177.141 177.300 0.073 0.000 1.216 405 P CA -0.169 63.020 63.100 0.147 0.000 0.776 405 P CB 0.484 32.248 31.700 0.107 0.000 0.881 406 E N 2.147 122.335 120.200 -0.020 0.000 2.392 406 E HA 0.088 4.440 4.350 0.004 0.000 0.259 406 E C -0.540 175.839 176.600 -0.368 0.000 1.108 406 E CA -0.195 55.980 56.400 -0.376 0.000 0.916 406 E CB 0.967 30.269 29.700 -0.663 0.000 0.989 406 E HN 0.455 nan 8.360 nan 0.000 0.432 407 E N 1.437 121.384 120.200 -0.421 0.000 2.171 407 E HA 0.262 4.614 4.350 0.004 0.000 0.271 407 E C -1.327 174.987 176.600 -0.476 0.000 0.916 407 E CA -0.626 55.608 56.400 -0.277 0.000 0.774 407 E CB 0.831 30.452 29.700 -0.132 0.000 1.128 407 E HN 0.422 nan 8.360 nan 0.000 0.403 408 Y N 0.929 121.121 120.300 -0.179 0.000 2.453 408 Y HA 0.319 4.872 4.550 0.004 0.000 0.326 408 Y C 0.753 176.571 175.900 -0.137 0.000 1.186 408 Y CA -0.394 57.473 58.100 -0.389 0.000 1.200 408 Y CB 1.838 39.970 38.460 -0.547 0.000 1.247 408 Y HN 0.506 nan 8.280 nan 0.000 0.482 409 S N -0.919 114.880 115.700 0.165 0.000 2.745 409 S HA 0.353 4.826 4.470 0.004 0.000 0.306 409 S C 0.089 174.819 174.600 0.217 0.000 1.137 409 S CA -1.039 57.264 58.200 0.172 0.000 0.900 409 S CB 1.472 64.763 63.200 0.150 0.000 1.176 409 S HN 0.731 nan 8.310 nan 0.000 0.520 410 E N -0.244 120.031 120.200 0.125 0.000 2.482 410 E HA 0.051 4.403 4.350 0.004 0.000 0.200 410 E C 1.390 178.044 176.600 0.091 0.000 1.147 410 E CA -0.053 56.406 56.400 0.098 0.000 0.912 410 E CB -0.068 29.662 29.700 0.050 0.000 0.938 410 E HN 0.397 nan 8.360 nan 0.000 0.519 411 R N -0.373 120.204 120.500 0.129 0.000 2.276 411 R HA 0.065 4.407 4.340 0.004 0.000 0.196 411 R C -0.285 175.947 176.300 -0.114 0.000 0.961 411 R CA 0.187 56.274 56.100 -0.021 0.000 1.024 411 R CB 0.358 30.590 30.300 -0.112 0.000 0.940 411 R HN -0.003 nan 8.270 nan 0.000 0.480 412 F N 1.010 120.936 119.950 -0.039 0.000 2.411 412 F HA 0.165 4.695 4.527 0.004 0.000 0.352 412 F C 0.730 176.499 175.800 -0.051 0.000 1.123 412 F CA -0.837 57.136 58.000 -0.045 0.000 1.044 412 F CB 1.440 40.428 39.000 -0.019 0.000 1.135 412 F HN -0.069 nan 8.300 nan 0.000 0.461 413 S N 3.513 119.260 115.700 0.079 0.000 2.580 413 S HA 0.135 4.607 4.470 0.004 0.000 0.266 413 S C -1.864 172.762 174.600 0.043 0.000 1.354 413 S CA -0.966 57.259 58.200 0.041 0.000 1.008 413 S CB 0.891 64.097 63.200 0.010 0.000 0.898 413 S HN 0.391 nan 8.310 nan 0.000 0.555 414 P HA -0.122 nan 4.420 nan 0.000 0.216 414 P C 1.609 178.903 177.300 -0.009 0.000 1.150 414 P CA 1.228 64.318 63.100 -0.017 0.000 0.843 414 P CB 0.012 31.703 31.700 -0.016 0.000 0.787 415 Q N -0.880 118.934 119.800 0.023 0.000 2.123 415 Q HA -0.038 4.305 4.340 0.004 0.000 0.199 415 Q C 2.241 178.269 176.000 0.047 0.000 0.966 415 Q CA 1.527 57.382 55.803 0.087 0.000 0.845 415 Q CB -1.010 27.780 28.738 0.087 0.000 0.907 415 Q HN 0.183 nan 8.270 nan 0.000 0.439 416 A N 1.755 124.584 122.820 0.014 0.000 1.865 416 A HA -0.248 4.075 4.320 0.004 0.000 0.217 416 A C 2.198 179.816 177.584 0.057 0.000 1.191 416 A CA 1.874 53.930 52.037 0.032 0.000 0.623 416 A CB -0.653 18.408 19.000 0.101 0.000 0.826 416 A HN 0.299 nan 8.150 nan 0.000 0.444 417 R N -0.451 120.044 120.500 -0.009 0.000 2.096 417 R HA -0.126 4.216 4.340 0.004 0.000 0.235 417 R C 2.465 178.547 176.300 -0.363 0.000 1.127 417 R CA 1.807 57.651 56.100 -0.428 0.000 0.968 417 R CB -0.338 29.593 30.300 -0.615 0.000 0.861 417 R HN 0.541 nan 8.270 nan 0.000 0.440 418 S N 0.469 116.074 115.700 -0.158 0.000 2.348 418 S HA -0.158 4.314 4.470 0.004 0.000 0.221 418 S C 1.931 176.482 174.600 -0.081 0.000 1.033 418 S CA 1.294 59.469 58.200 -0.041 0.000 1.010 418 S CB -0.353 62.937 63.200 0.150 0.000 0.891 418 S HN 0.363 nan 8.310 nan 0.000 0.442 419 L N 1.785 122.798 121.223 -0.350 0.000 1.989 419 L HA -0.047 4.295 4.340 0.004 0.000 0.211 419 L C 2.658 179.428 176.870 -0.166 0.000 1.071 419 L CA 2.034 56.530 54.840 -0.575 0.000 0.749 419 L CB -1.413 40.128 42.059 -0.862 0.000 0.890 419 L HN 0.520 nan 8.230 nan 0.000 0.431 420 C N -0.430 118.840 119.300 -0.050 0.000 2.398 420 C HA -0.205 4.257 4.460 0.004 0.000 0.276 420 C C 3.234 178.291 174.990 0.111 0.000 1.222 420 C CA 1.457 60.546 59.018 0.119 0.000 1.746 420 C CB -1.357 26.592 27.740 0.349 0.000 2.039 420 C HN 0.830 nan 8.230 nan 0.000 0.470 421 S N 0.143 115.876 115.700 0.054 0.000 2.402 421 S HA -0.209 4.263 4.470 0.004 0.000 0.229 421 S C 1.646 176.294 174.600 0.081 0.000 1.021 421 S CA 1.335 59.591 58.200 0.093 0.000 0.974 421 S CB -0.608 62.591 63.200 -0.002 0.000 0.800 421 S HN 0.774 nan 8.310 nan 0.000 0.484 422 Q N 0.528 120.357 119.800 0.048 0.000 2.172 422 Q HA 0.183 4.526 4.340 0.004 0.000 0.200 422 Q C 2.197 178.258 176.000 0.101 0.000 0.964 422 Q CA 1.031 56.877 55.803 0.071 0.000 0.855 422 Q CB -0.315 28.460 28.738 0.062 0.000 0.918 422 Q HN 0.547 nan 8.270 nan 0.000 0.444 423 L N 0.038 121.317 121.223 0.094 0.000 2.109 423 L HA -0.094 4.249 4.340 0.004 0.000 0.207 423 L C 1.601 178.564 176.870 0.155 0.000 1.086 423 L CA 0.736 55.667 54.840 0.152 0.000 0.760 423 L CB 0.041 42.187 42.059 0.146 0.000 0.910 423 L HN 0.188 nan 8.230 nan 0.000 0.437 424 L N -0.356 120.886 121.223 0.031 0.000 2.688 424 L HA 0.090 4.432 4.340 0.004 0.000 0.234 424 L C 0.765 177.794 176.870 0.265 0.000 1.192 424 L CA -0.675 54.066 54.840 -0.166 0.000 0.984 424 L CB 0.037 41.885 42.059 -0.352 0.000 1.232 424 L HN 0.284 nan 8.230 nan 0.000 0.465 425 C N 0.804 120.284 119.300 0.300 0.000 2.611 425 C HA -0.016 4.447 4.460 0.004 0.000 0.416 425 C C 2.015 177.246 174.990 0.403 0.000 1.366 425 C CA -0.112 59.082 59.018 0.292 0.000 1.761 425 C CB 0.300 28.161 27.740 0.202 0.000 2.619 425 C HN 0.556 nan 8.230 nan 0.000 0.606 426 K N 2.041 122.608 120.400 0.279 0.000 2.137 426 K HA -0.010 4.313 4.320 0.004 0.000 0.202 426 K C 0.387 177.012 176.600 0.042 0.000 1.052 426 K CA 0.661 57.039 56.287 0.153 0.000 0.961 426 K CB -0.100 32.453 32.500 0.088 0.000 0.741 426 K HN 0.715 nan 8.250 nan 0.000 0.452 427 D N 1.902 122.343 120.400 0.068 0.000 2.339 427 D HA 0.044 4.686 4.640 0.004 0.000 0.241 427 D C -1.688 174.654 176.300 0.070 0.000 1.183 427 D CA -2.434 51.592 54.000 0.043 0.000 0.859 427 D CB 1.420 42.245 40.800 0.041 0.000 1.067 427 D HN -0.086 nan 8.370 nan 0.000 0.484 428 P HA -0.121 nan 4.420 nan 0.000 0.222 428 P C 1.025 178.384 177.300 0.098 0.000 1.147 428 P CA 0.619 63.779 63.100 0.100 0.000 0.790 428 P CB 0.204 31.954 31.700 0.083 0.000 0.780 429 A N 0.357 123.219 122.820 0.069 0.000 1.972 429 A HA -0.168 4.154 4.320 0.004 0.000 0.219 429 A C 1.928 179.549 177.584 0.061 0.000 1.169 429 A CA 1.652 53.726 52.037 0.061 0.000 0.635 429 A CB -0.917 18.109 19.000 0.043 0.000 0.810 429 A HN 0.120 nan 8.150 nan 0.000 0.446 430 E N -1.169 119.072 120.200 0.067 0.000 2.476 430 E HA 0.140 4.493 4.350 0.004 0.000 0.196 430 E C 0.682 177.330 176.600 0.079 0.000 1.029 430 E CA -0.184 56.254 56.400 0.063 0.000 0.896 430 E CB 0.158 29.893 29.700 0.059 0.000 1.012 430 E HN 0.551 nan 8.360 nan 0.000 0.475 431 R N 0.950 121.513 120.500 0.106 0.000 2.441 431 R HA 0.178 4.520 4.340 0.004 0.000 0.284 431 R C -0.332 176.017 176.300 0.081 0.000 1.070 431 R CA -0.672 55.510 56.100 0.137 0.000 1.047 431 R CB 0.386 30.817 30.300 0.219 0.000 1.016 431 R HN 0.014 nan 8.270 nan 0.000 0.477 432 L N 4.276 125.532 121.223 0.055 0.000 2.525 432 L HA 0.120 4.463 4.340 0.004 0.000 0.278 432 L C 1.225 177.974 176.870 -0.202 0.000 1.218 432 L CA 2.325 57.141 54.840 -0.040 0.000 0.878 432 L CB 0.913 42.965 42.059 -0.012 0.000 1.127 432 L HN 1.010 nan 8.230 nan 0.000 0.492 433 G N 2.104 110.672 108.800 -0.386 0.000 2.234 433 G HA2 -0.282 3.681 3.960 0.004 0.000 0.235 433 G HA3 -0.282 3.681 3.960 0.004 0.000 0.235 433 G C 0.636 175.330 174.900 -0.344 0.000 0.997 433 G CA 0.209 44.804 45.100 -0.842 0.000 0.623 433 G HN 0.812 nan 8.290 nan 0.000 0.514 434 C N 0.402 119.653 119.300 -0.082 0.000 3.525 434 C HA 0.430 4.892 4.460 0.004 0.000 0.289 434 C C 2.031 177.051 174.990 0.051 0.000 1.496 434 C CA 0.002 59.065 59.018 0.075 0.000 1.804 434 C CB -0.334 27.506 27.740 0.167 0.000 2.708 434 C HN 0.500 nan 8.230 nan 0.000 0.642 435 R N 1.609 122.113 120.500 0.007 0.000 2.276 435 R HA 0.214 4.557 4.340 0.004 0.000 0.203 435 R C 1.801 178.109 176.300 0.014 0.000 1.017 435 R CA 1.161 57.270 56.100 0.014 0.000 1.010 435 R CB 0.016 30.317 30.300 0.001 0.000 0.900 435 R HN 0.648 nan 8.270 nan 0.000 0.469 436 G N -0.921 107.885 108.800 0.010 0.000 3.211 436 G HA2 -0.179 3.783 3.960 0.004 0.000 0.202 436 G HA3 -0.179 3.783 3.960 0.004 0.000 0.202 436 G C 0.822 175.722 174.900 -0.000 0.000 1.035 436 G CA -0.222 44.886 45.100 0.015 0.000 0.846 436 G HN 0.373 nan 8.290 nan 0.000 0.464 437 G N 0.677 109.460 108.800 -0.028 0.000 3.141 437 G HA2 0.494 4.457 3.960 0.004 0.000 0.218 437 G HA3 0.494 4.457 3.960 0.004 0.000 0.218 437 G C 0.957 175.814 174.900 -0.071 0.000 1.170 437 G CA 1.572 46.645 45.100 -0.045 0.000 0.769 437 G HN 1.425 nan 8.290 nan 0.000 0.546 438 S N -0.608 115.052 115.700 -0.068 0.000 3.236 438 S HA -0.336 4.137 4.470 0.004 0.000 0.629 438 S C 2.138 176.609 174.600 -0.215 0.000 2.873 438 S CA 0.823 58.985 58.200 -0.062 0.000 3.603 438 S CB -1.405 61.810 63.200 0.024 0.000 0.287 438 S HN 1.342 nan 8.310 nan 0.000 1.458 439 A N 0.654 123.413 122.820 -0.102 0.000 2.032 439 A HA -0.190 4.132 4.320 0.004 0.000 0.221 439 A C 2.008 179.431 177.584 -0.267 0.000 1.165 439 A CA 2.666 54.588 52.037 -0.192 0.000 0.645 439 A CB -0.707 18.325 19.000 0.053 0.000 0.807 439 A HN 0.653 nan 8.150 nan 0.000 0.453 440 R N -0.195 120.186 120.500 -0.199 0.000 2.081 440 R HA -0.158 4.184 4.340 0.004 0.000 0.235 440 R C 1.993 178.185 176.300 -0.180 0.000 1.131 440 R CA 1.722 57.703 56.100 -0.198 0.000 0.960 440 R CB -0.365 29.857 30.300 -0.131 0.000 0.856 440 R HN 0.652 nan 8.270 nan 0.000 0.436 441 E N -0.502 119.598 120.200 -0.167 0.000 2.086 441 E HA -0.261 4.092 4.350 0.004 0.000 0.205 441 E C 1.866 178.398 176.600 -0.113 0.000 1.027 441 E CA 2.181 58.499 56.400 -0.137 0.000 0.830 441 E CB -0.052 29.545 29.700 -0.171 0.000 0.751 441 E HN 0.193 nan 8.360 nan 0.000 0.456 442 V N 0.835 120.623 119.914 -0.210 0.000 2.323 442 V HA -0.234 3.889 4.120 0.004 0.000 0.244 442 V C 2.055 178.205 176.094 0.093 0.000 1.041 442 V CA 1.726 63.979 62.300 -0.079 0.000 1.025 442 V CB -0.355 31.332 31.823 -0.227 0.000 0.656 442 V HN 0.208 nan 8.190 nan 0.000 0.451 443 K N 0.014 120.294 120.400 -0.201 0.000 2.160 443 K HA -0.217 4.106 4.320 0.004 0.000 0.206 443 K C 1.829 178.395 176.600 -0.057 0.000 1.047 443 K CA 1.651 57.648 56.287 -0.484 0.000 0.930 443 K CB -0.175 31.701 32.500 -1.039 0.000 0.720 443 K HN 0.574 nan 8.250 nan 0.000 0.450 444 E N -0.050 120.149 120.200 -0.002 0.000 2.502 444 E HA -0.047 4.306 4.350 0.004 0.000 0.194 444 E C 0.283 176.959 176.600 0.127 0.000 1.062 444 E CA -0.176 56.260 56.400 0.060 0.000 0.867 444 E CB 0.044 29.737 29.700 -0.012 0.000 0.888 444 E HN 0.262 nan 8.360 nan 0.000 0.510 445 H N 1.323 120.473 119.070 0.134 0.000 3.001 445 H HA -0.025 4.533 4.556 0.004 0.000 0.334 445 H C -1.716 173.637 175.328 0.042 0.000 1.034 445 H CA -1.090 54.992 56.048 0.056 0.000 1.420 445 H CB 1.188 30.943 29.762 -0.012 0.000 1.405 445 H HN -0.109 nan 8.280 nan 0.000 0.593 446 P HA -0.195 nan 4.420 nan 0.000 0.217 446 P C 1.776 179.096 177.300 0.032 0.000 1.148 446 P CA 0.666 63.699 63.100 -0.112 0.000 0.828 446 P CB 0.122 31.686 31.700 -0.227 0.000 0.783 447 L N -1.312 120.002 121.223 0.151 0.000 2.129 447 L HA -0.139 4.203 4.340 0.004 0.000 0.212 447 L C 1.798 178.612 176.870 -0.093 0.000 1.087 447 L CA 1.826 56.641 54.840 -0.042 0.000 0.757 447 L CB -1.226 40.685 42.059 -0.246 0.000 0.896 447 L HN -0.075 nan 8.230 nan 0.000 0.434 448 F N -1.229 118.840 119.950 0.199 0.000 2.797 448 F HA 0.041 4.570 4.527 0.003 0.000 0.302 448 F C 2.067 177.946 175.800 0.132 0.000 1.130 448 F CA -0.169 57.940 58.000 0.181 0.000 1.387 448 F CB -0.345 38.877 39.000 0.370 0.000 1.107 448 F HN -0.034 nan 8.300 nan 0.000 0.577 449 K N 1.166 121.695 120.400 0.215 0.000 2.162 449 K HA -0.346 3.976 4.320 0.004 0.000 0.219 449 K C 1.723 178.387 176.600 0.107 0.000 1.038 449 K CA 2.218 58.581 56.287 0.127 0.000 0.946 449 K CB -0.280 32.260 32.500 0.067 0.000 0.783 449 K HN 0.305 nan 8.250 nan 0.000 0.470 450 K N 0.087 120.544 120.400 0.094 0.000 2.432 450 K HA 0.058 4.381 4.320 0.004 0.000 0.196 450 K C 0.392 177.014 176.600 0.036 0.000 1.038 450 K CA 0.227 56.548 56.287 0.056 0.000 0.986 450 K CB 0.147 32.675 32.500 0.046 0.000 0.782 450 K HN 0.101 nan 8.250 nan 0.000 0.485 451 L N 1.734 122.972 121.223 0.025 0.000 2.295 451 L HA 0.189 4.532 4.340 0.004 0.000 0.285 451 L C -0.116 176.665 176.870 -0.148 0.000 1.035 451 L CA -0.846 53.921 54.840 -0.122 0.000 0.806 451 L CB 1.054 42.905 42.059 -0.347 0.000 1.214 451 L HN 0.012 nan 8.230 nan 0.000 0.426 452 N N 2.688 121.307 118.700 -0.136 0.000 2.437 452 N HA 0.129 4.872 4.740 0.004 0.000 0.243 452 N C 0.415 175.861 175.510 -0.105 0.000 1.041 452 N CA -0.052 52.967 53.050 -0.052 0.000 0.940 452 N CB 0.711 39.186 38.487 -0.020 0.000 1.133 452 N HN 0.382 nan 8.380 nan 0.000 0.506 453 F N 2.373 122.291 119.950 -0.053 0.000 2.325 453 F HA 0.037 4.568 4.527 0.006 0.000 0.299 453 F C 2.195 177.966 175.800 -0.049 0.000 1.090 453 F CA 0.662 58.610 58.000 -0.087 0.000 1.392 453 F CB 0.299 39.226 39.000 -0.122 0.000 1.053 453 F HN 0.405 nan 8.300 nan 0.000 0.521 454 K N 0.418 120.893 120.400 0.124 0.000 2.057 454 K HA -0.125 4.197 4.320 0.004 0.000 0.207 454 K C 2.163 178.791 176.600 0.046 0.000 1.049 454 K CA 1.233 57.563 56.287 0.072 0.000 0.931 454 K CB -0.374 32.150 32.500 0.040 0.000 0.714 454 K HN 0.297 nan 8.250 nan 0.000 0.440 455 R N 0.586 121.099 120.500 0.021 0.000 2.073 455 R HA -0.111 4.231 4.340 0.004 0.000 0.234 455 R C 2.437 178.752 176.300 0.024 0.000 1.134 455 R CA 0.936 57.044 56.100 0.013 0.000 0.952 455 R CB -0.617 29.684 30.300 0.003 0.000 0.850 455 R HN 0.050 nan 8.270 nan 0.000 0.433 456 L N 0.768 121.983 121.223 -0.012 0.000 2.043 456 L HA -0.130 4.212 4.340 0.004 0.000 0.212 456 L C 2.173 179.115 176.870 0.120 0.000 1.075 456 L CA 2.175 57.005 54.840 -0.016 0.000 0.752 456 L CB -0.854 41.055 42.059 -0.251 0.000 0.891 456 L HN 0.268 nan 8.230 nan 0.000 0.432 457 G N -1.867 107.011 108.800 0.129 0.000 2.484 457 G HA2 -0.054 3.908 3.960 0.004 0.000 0.218 457 G HA3 -0.054 3.908 3.960 0.004 0.000 0.218 457 G C 1.243 176.218 174.900 0.125 0.000 1.130 457 G CA 0.502 45.733 45.100 0.218 0.000 0.784 457 G HN 0.584 nan 8.290 nan 0.000 0.543 458 A N -0.550 122.303 122.820 0.056 0.000 2.465 458 A HA 0.533 4.856 4.320 0.004 0.000 0.255 458 A C 1.735 179.295 177.584 -0.040 0.000 1.274 458 A CA 0.987 53.022 52.037 -0.002 0.000 0.920 458 A CB -0.248 18.753 19.000 0.001 0.000 1.033 458 A HN 1.448 nan 8.150 nan 0.000 0.516 459 G N -0.637 108.141 108.800 -0.036 0.000 2.143 459 G HA2 -0.295 3.667 3.960 0.004 0.000 0.248 459 G HA3 -0.295 3.667 3.960 0.004 0.000 0.248 459 G C 0.603 175.478 174.900 -0.042 0.000 0.991 459 G CA 0.617 45.644 45.100 -0.122 0.000 0.689 459 G HN 0.453 nan 8.290 nan 0.000 0.522 460 M N -0.330 119.282 119.600 0.020 0.000 2.428 460 M HA 0.387 4.869 4.480 0.004 0.000 0.239 460 M C 0.667 177.012 176.300 0.074 0.000 1.121 460 M CA 0.561 55.878 55.300 0.030 0.000 1.019 460 M CB 0.393 32.999 32.600 0.011 0.000 1.485 460 M HN 0.131 nan 8.290 nan 0.000 0.484 461 L N 0.845 122.162 121.223 0.156 0.000 2.296 461 L HA 0.363 4.706 4.340 0.004 0.000 0.286 461 L C 0.259 177.271 176.870 0.236 0.000 1.023 461 L CA -0.473 54.482 54.840 0.191 0.000 0.812 461 L CB 1.295 43.521 42.059 0.279 0.000 1.223 461 L HN 0.111 nan 8.230 nan 0.000 0.421 462 E N 4.363 124.592 120.200 0.050 0.000 2.344 462 E HA 0.194 4.546 4.350 0.004 0.000 0.270 462 E C -2.179 174.210 176.600 -0.351 0.000 1.021 462 E CA -1.625 54.730 56.400 -0.075 0.000 0.887 462 E CB 1.006 30.646 29.700 -0.099 0.000 0.997 462 E HN 0.301 nan 8.360 nan 0.000 0.429 463 P HA 0.040 nan 4.420 nan 0.000 0.272 463 P C -2.158 174.745 177.300 -0.662 0.000 1.230 463 P CA -0.975 61.536 63.100 -0.983 0.000 0.788 463 P CB 0.186 31.516 31.700 -0.616 0.000 0.949 464 P HA 0.038 nan 4.420 nan 0.000 0.227 464 P C -0.179 176.999 177.300 -0.203 0.000 1.161 464 P CA 0.903 63.776 63.100 -0.378 0.000 0.788 464 P CB 0.169 31.650 31.700 -0.365 0.000 0.822 465 F N 0.805 120.551 119.950 -0.341 0.000 2.507 465 F HA 0.570 5.099 4.527 0.004 0.000 0.325 465 F C -0.255 175.443 175.800 -0.170 0.000 1.116 465 F CA -1.404 56.459 58.000 -0.227 0.000 0.930 465 F CB 1.810 40.667 39.000 -0.239 0.000 1.146 465 F HN -0.428 nan 8.300 nan 0.000 0.447 466 K N 7.862 127.776 120.400 -0.809 0.000 2.358 466 K HA 0.600 4.922 4.320 0.004 0.000 0.260 466 K C -2.897 173.215 176.600 -0.813 0.000 0.956 466 K CA -1.878 54.074 56.287 -0.558 0.000 0.834 466 K CB 1.523 33.829 32.500 -0.322 0.000 1.102 466 K HN 0.311 nan 8.250 nan 0.000 0.431 467 P HA 0.144 nan 4.420 nan 0.000 0.275 467 P C -1.105 176.160 177.300 -0.059 0.000 1.266 467 P CA -0.461 62.600 63.100 -0.064 0.000 0.793 467 P CB 0.457 32.308 31.700 0.252 0.000 1.074 468 D N 0.693 121.135 120.400 0.071 0.000 2.425 468 D HA 0.117 4.760 4.640 0.004 0.000 0.247 468 D C -1.907 174.389 176.300 -0.006 0.000 1.147 468 D CA -0.528 53.490 54.000 0.030 0.000 0.879 468 D CB -0.532 40.316 40.800 0.080 0.000 1.179 468 D HN 0.195 nan 8.370 nan 0.000 0.456 469 P HA -0.023 nan 4.420 nan 0.000 0.263 469 P C -0.997 176.265 177.300 -0.064 0.000 1.345 469 P CA 0.101 63.163 63.100 -0.064 0.000 1.119 469 P CB 0.083 31.738 31.700 -0.076 0.000 1.363 470 Q N 2.670 122.435 119.800 -0.059 0.000 2.349 470 Q HA 0.489 4.831 4.340 0.004 0.000 0.254 470 Q C 0.054 176.003 176.000 -0.084 0.000 0.980 470 Q CA -0.705 55.061 55.803 -0.063 0.000 0.924 470 Q CB 0.859 29.565 28.738 -0.053 0.000 1.209 470 Q HN 0.467 nan 8.270 nan 0.000 0.445 471 A N 4.236 126.981 122.820 -0.125 0.000 2.552 471 A HA 0.228 4.550 4.320 0.004 0.000 0.241 471 A C -0.219 177.275 177.584 -0.151 0.000 1.103 471 A CA 0.405 52.300 52.037 -0.237 0.000 0.789 471 A CB 0.314 19.035 19.000 -0.465 0.000 1.050 471 A HN 0.837 nan 8.150 nan 0.000 0.515 472 I N 0.101 120.544 120.570 -0.212 0.000 2.680 472 I HA 0.576 4.748 4.170 0.004 0.000 0.291 472 I C -0.714 175.451 176.117 0.080 0.000 1.244 472 I CA -0.156 61.151 61.300 0.013 0.000 1.042 472 I CB 1.822 39.770 38.000 -0.087 0.000 1.277 472 I HN 0.921 nan 8.210 nan 0.000 0.423 473 Y N 2.308 122.512 120.300 -0.161 0.000 3.045 473 Y HA 0.656 5.208 4.550 0.004 0.000 0.387 473 Y C -1.345 174.611 175.900 0.094 0.000 1.306 473 Y CA -1.225 56.817 58.100 -0.097 0.000 1.121 473 Y CB 0.992 39.421 38.460 -0.052 0.000 2.062 473 Y HN 0.593 nan 8.280 nan 0.000 0.416 493 P HA -0.150 nan 4.420 nan 0.000 0.215 493 P C 1.369 178.647 177.300 -0.035 0.000 1.153 493 P CA 1.604 64.694 63.100 -0.016 0.000 0.853 493 P CB -0.022 31.673 31.700 -0.009 0.000 0.788 494 T N -0.110 114.416 114.554 -0.045 0.000 2.570 494 T HA -0.198 4.155 4.350 0.004 0.000 0.266 494 T C 1.347 175.985 174.700 -0.103 0.000 1.071 494 T CA 2.120 64.184 62.100 -0.061 0.000 1.172 494 T CB -1.128 67.696 68.868 -0.073 0.000 0.864 494 T HN 0.176 nan 8.240 nan 0.000 0.421 495 D N 0.547 120.840 120.400 -0.178 0.000 2.097 495 D HA -0.087 4.555 4.640 0.004 0.000 0.195 495 D C 2.288 178.173 176.300 -0.691 0.000 0.989 495 D CA 0.838 54.577 54.000 -0.434 0.000 0.827 495 D CB -0.423 40.165 40.800 -0.355 0.000 0.966 495 D HN 0.260 nan 8.370 nan 0.000 0.456 496 Q N 0.721 120.354 119.800 -0.279 0.000 2.224 496 Q HA -0.124 4.218 4.340 0.004 0.000 0.203 496 Q C 1.623 177.594 176.000 -0.048 0.000 0.970 496 Q CA 0.797 56.558 55.803 -0.070 0.000 0.865 496 Q CB -0.113 28.656 28.738 0.052 0.000 0.922 496 Q HN 0.344 nan 8.270 nan 0.000 0.445 497 D N -0.654 119.714 120.400 -0.054 0.000 2.117 497 D HA -0.143 4.500 4.640 0.004 0.000 0.198 497 D C 1.756 178.071 176.300 0.026 0.000 0.982 497 D CA 0.631 54.630 54.000 -0.002 0.000 0.828 497 D CB -0.100 40.705 40.800 0.008 0.000 0.967 497 D HN 0.216 nan 8.370 nan 0.000 0.464 498 F N 1.019 120.873 119.950 -0.159 0.000 2.102 498 F HA -0.214 4.316 4.527 0.004 0.000 0.298 498 F C 2.085 177.893 175.800 0.012 0.000 1.105 498 F CA 1.475 59.405 58.000 -0.116 0.000 1.239 498 F CB -1.018 37.854 39.000 -0.214 0.000 0.991 498 F HN 0.010 nan 8.300 nan 0.000 0.474 499 Y N 0.083 120.216 120.300 -0.278 0.000 2.207 499 Y HA -0.287 4.266 4.550 0.004 0.000 0.287 499 Y C 2.877 178.668 175.900 -0.182 0.000 1.156 499 Y CA 1.186 59.063 58.100 -0.371 0.000 1.182 499 Y CB -0.646 37.704 38.460 -0.183 0.000 0.979 499 Y HN 0.216 nan 8.280 nan 0.000 0.521 500 Q N 0.851 120.683 119.800 0.053 0.000 2.079 500 Q HA -0.202 4.140 4.340 0.004 0.000 0.200 500 Q C 2.049 178.065 176.000 0.027 0.000 0.974 500 Q CA 1.287 57.117 55.803 0.044 0.000 0.840 500 Q CB -0.061 28.699 28.738 0.036 0.000 0.898 500 Q HN 0.451 nan 8.270 nan 0.000 0.430 501 K N -0.565 119.844 120.400 0.015 0.000 2.147 501 K HA -0.155 4.167 4.320 0.004 0.000 0.205 501 K C 1.789 178.400 176.600 0.017 0.000 1.049 501 K CA 1.170 57.471 56.287 0.024 0.000 0.936 501 K CB -0.096 32.445 32.500 0.068 0.000 0.722 501 K HN 0.166 nan 8.250 nan 0.000 0.446 502 F N 0.636 120.466 119.950 -0.200 0.000 2.188 502 F HA 0.123 4.653 4.527 0.005 0.000 0.289 502 F C 0.835 176.562 175.800 -0.122 0.000 1.082 502 F CA 0.263 58.138 58.000 -0.209 0.000 1.282 502 F CB 0.129 38.869 39.000 -0.434 0.000 1.060 502 F HN -0.191 nan 8.300 nan 0.000 0.493 503 A N 0.804 123.801 122.820 0.295 0.000 2.990 503 A HA 0.222 4.544 4.320 0.004 0.000 0.282 503 A C 0.900 178.535 177.584 0.086 0.000 1.688 503 A CA 0.442 52.620 52.037 0.235 0.000 1.391 503 A CB -1.382 17.733 19.000 0.191 0.000 1.112 503 A HN 0.503 nan 8.150 nan 0.000 0.588 504 T N -1.838 112.721 114.554 0.008 0.000 3.060 504 T HA 0.462 4.815 4.350 0.004 0.000 0.249 504 T C 1.231 175.923 174.700 -0.014 0.000 1.079 504 T CA 0.774 62.859 62.100 -0.024 0.000 1.013 504 T CB -0.127 68.697 68.868 -0.072 0.000 0.975 504 T HN 1.983 nan 8.240 nan 0.000 0.518 505 G N 1.475 110.305 108.800 0.050 0.000 2.481 505 G HA2 -0.175 3.788 3.960 0.004 0.000 0.230 505 G HA3 -0.175 3.788 3.960 0.004 0.000 0.230 505 G C -0.231 174.709 174.900 0.066 0.000 1.210 505 G CA -0.406 44.742 45.100 0.080 0.000 0.936 505 G HN 0.605 nan 8.290 nan 0.000 0.583 506 S N -0.358 115.325 115.700 -0.028 0.000 2.549 506 S HA 0.435 4.907 4.470 0.004 0.000 0.283 506 S C 0.518 174.997 174.600 -0.202 0.000 1.320 506 S CA -0.053 58.026 58.200 -0.202 0.000 1.058 506 S CB 1.405 64.331 63.200 -0.457 0.000 0.882 506 S HN 1.104 nan 8.310 nan 0.000 0.498 507 V N 6.407 126.198 119.914 -0.204 0.000 2.383 507 V HA 0.177 4.299 4.120 0.004 0.000 0.275 507 V C -1.532 174.544 176.094 -0.030 0.000 1.036 507 V CA -1.605 60.629 62.300 -0.110 0.000 0.889 507 V CB 1.055 32.818 31.823 -0.099 0.000 0.985 507 V HN 0.651 nan 8.190 nan 0.000 0.459 508 P HA -0.178 nan 4.420 nan 0.000 0.213 508 P C 1.695 179.068 177.300 0.123 0.000 1.176 508 P CA 1.622 64.766 63.100 0.074 0.000 0.919 508 P CB 0.275 32.002 31.700 0.046 0.000 0.791 509 I N -0.996 119.606 120.570 0.053 0.000 2.179 509 I HA -0.158 4.015 4.170 0.004 0.000 0.242 509 I C -0.548 175.584 176.117 0.025 0.000 1.088 509 I CA 1.789 63.106 61.300 0.027 0.000 1.357 509 I CB -1.954 36.041 38.000 -0.008 0.000 1.051 509 I HN 0.025 nan 8.210 nan 0.000 0.409 510 P HA -0.205 nan 4.420 nan 0.000 0.215 510 P C 1.288 178.612 177.300 0.041 0.000 1.153 510 P CA 1.388 64.503 63.100 0.026 0.000 0.853 510 P CB -0.122 31.583 31.700 0.009 0.000 0.788 511 W N 0.836 122.062 121.300 -0.123 0.000 2.333 511 W HA -0.183 4.479 4.660 0.004 0.000 0.316 511 W C 2.365 178.871 176.519 -0.022 0.000 1.215 511 W CA 1.739 59.023 57.345 -0.102 0.000 1.278 511 W CB -0.891 28.485 29.460 -0.139 0.000 1.154 511 W HN -0.042 nan 8.180 nan 0.000 0.486 512 Q N -0.392 119.461 119.800 0.089 0.000 2.079 512 Q HA -0.210 4.132 4.340 0.004 0.000 0.200 512 Q C 1.897 177.738 176.000 -0.265 0.000 0.974 512 Q CA 1.869 57.596 55.803 -0.127 0.000 0.840 512 Q CB -0.699 28.055 28.738 0.026 0.000 0.898 512 Q HN 0.512 nan 8.270 nan 0.000 0.430 513 N N 0.581 119.186 118.700 -0.158 0.000 2.104 513 N HA -0.229 4.514 4.740 0.004 0.000 0.190 513 N C 1.759 177.167 175.510 -0.169 0.000 1.024 513 N CA 1.140 54.099 53.050 -0.152 0.000 0.853 513 N CB -0.017 38.419 38.487 -0.085 0.000 1.008 513 N HN 0.283 nan 8.380 nan 0.000 0.424 514 E N 0.621 120.715 120.200 -0.176 0.000 2.038 514 E HA -0.235 4.117 4.350 0.004 0.000 0.195 514 E C 1.774 178.242 176.600 -0.219 0.000 1.000 514 E CA 1.144 57.453 56.400 -0.151 0.000 0.803 514 E CB 0.085 29.735 29.700 -0.083 0.000 0.750 514 E HN 0.258 nan 8.360 nan 0.000 0.448 515 M N 0.495 119.865 119.600 -0.382 0.000 2.149 515 M HA -0.147 4.335 4.480 0.004 0.000 0.261 515 M C 2.380 178.583 176.300 -0.163 0.000 1.064 515 M CA 0.975 56.090 55.300 -0.309 0.000 1.102 515 M CB -0.762 31.537 32.600 -0.502 0.000 1.369 515 M HN 0.135 nan 8.290 nan 0.000 0.408 516 V N 0.239 120.023 119.914 -0.217 0.000 2.283 516 V HA -0.220 3.903 4.120 0.004 0.000 0.243 516 V C 2.155 178.207 176.094 -0.070 0.000 1.039 516 V CA 1.720 63.941 62.300 -0.132 0.000 1.016 516 V CB -0.855 30.834 31.823 -0.223 0.000 0.650 516 V HN 0.442 nan 8.190 nan 0.000 0.449 517 E N 0.913 121.056 120.200 -0.095 0.000 2.118 517 E HA -0.198 4.155 4.350 0.004 0.000 0.195 517 E C 2.126 178.686 176.600 -0.068 0.000 0.992 517 E CA 1.862 58.219 56.400 -0.072 0.000 0.804 517 E CB -0.381 29.273 29.700 -0.077 0.000 0.741 517 E HN 0.791 nan 8.360 nan 0.000 0.458 518 T N -1.784 112.719 114.554 -0.085 0.000 3.118 518 T HA 0.008 4.360 4.350 0.004 0.000 0.260 518 T C 0.453 175.095 174.700 -0.096 0.000 1.139 518 T CA 0.565 62.603 62.100 -0.105 0.000 1.085 518 T CB -0.157 68.629 68.868 -0.135 0.000 0.934 518 T HN 0.216 nan 8.240 nan 0.000 0.518 519 E N -1.360 118.821 120.200 -0.033 0.000 3.413 519 E HA -0.209 4.144 4.350 0.004 0.000 0.300 519 E C 0.935 177.577 176.600 0.070 0.000 0.891 519 E CA 0.406 56.822 56.400 0.027 0.000 1.050 519 E CB -2.454 27.250 29.700 0.007 0.000 1.534 519 E HN 0.673 nan 8.360 nan 0.000 0.436 520 C N -0.350 118.992 119.300 0.071 0.000 2.457 520 C HA -0.077 4.386 4.460 0.004 0.000 0.278 520 C C 2.218 177.447 174.990 0.398 0.000 1.309 520 C CA 0.811 59.980 59.018 0.252 0.000 1.735 520 C CB -0.942 26.950 27.740 0.254 0.000 1.992 520 C HN 0.583 nan 8.230 nan 0.000 0.493 521 F N 2.070 122.074 119.950 0.089 0.000 2.046 521 F HA -0.239 4.291 4.527 0.005 0.000 0.297 521 F C 2.607 178.530 175.800 0.205 0.000 1.123 521 F CA 2.390 60.393 58.000 0.005 0.000 1.199 521 F CB -0.736 38.071 39.000 -0.322 0.000 0.972 521 F HN 0.119 nan 8.300 nan 0.000 0.474 522 Q N 0.571 120.439 119.800 0.115 0.000 2.124 522 Q HA -0.194 4.148 4.340 0.004 0.000 0.202 522 Q C 2.014 178.051 176.000 0.061 0.000 0.977 522 Q CA 2.162 57.982 55.803 0.028 0.000 0.850 522 Q CB -0.309 28.503 28.738 0.122 0.000 0.901 522 Q HN 0.630 nan 8.270 nan 0.000 0.429 523 E N -0.728 119.567 120.200 0.158 0.000 2.112 523 E HA -0.065 4.287 4.350 0.004 0.000 0.190 523 E C 1.765 178.477 176.600 0.186 0.000 0.979 523 E CA 0.856 57.374 56.400 0.197 0.000 0.814 523 E CB 0.063 29.955 29.700 0.320 0.000 0.762 523 E HN 0.370 nan 8.360 nan 0.000 0.460 524 L N 0.780 122.149 121.223 0.242 0.000 2.375 524 L HA -0.009 4.334 4.340 0.004 0.000 0.215 524 L C 2.144 179.208 176.870 0.323 0.000 1.108 524 L CA 0.344 55.299 54.840 0.192 0.000 0.830 524 L CB -0.110 42.038 42.059 0.148 0.000 0.959 524 L HN 0.113 nan 8.230 nan 0.000 0.457 525 N N 0.001 118.865 118.700 0.273 0.000 2.220 525 N HA -0.101 4.641 4.740 0.004 0.000 0.182 525 N C 0.874 176.503 175.510 0.198 0.000 1.023 525 N CA 0.250 53.450 53.050 0.251 0.000 0.856 525 N CB 0.136 38.371 38.487 -0.420 0.000 0.997 525 N HN -0.034 nan 8.380 nan 0.000 0.429 526 V N 0.017 120.007 119.914 0.125 0.000 3.393 526 V HA 0.066 4.188 4.120 0.004 0.000 0.296 526 V C -0.400 175.862 176.094 0.281 0.000 1.204 526 V CA 0.809 63.214 62.300 0.175 0.000 1.323 526 V CB -0.079 31.821 31.823 0.129 0.000 1.017 526 V HN 0.303 nan 8.190 nan 0.000 0.511 527 F N 3.273 123.257 119.950 0.056 0.000 2.690 527 F HA 0.608 5.138 4.527 0.005 0.000 0.311 527 F C 0.212 176.030 175.800 0.031 0.000 1.111 527 F CA -0.276 57.747 58.000 0.039 0.000 1.003 527 F CB 0.983 39.998 39.000 0.025 0.000 1.283 527 F HN 1.181 nan 8.300 nan 0.000 0.442 528 G N 4.307 113.084 108.800 -0.038 0.000 2.314 528 G HA2 -0.246 3.717 3.960 0.004 0.000 0.292 528 G HA3 -0.246 3.717 3.960 0.004 0.000 0.292 528 G C -0.154 174.791 174.900 0.076 0.000 1.059 528 G CA 0.604 45.730 45.100 0.043 0.000 0.982 528 G HN 1.004 nan 8.290 nan 0.000 0.505 529 L N -1.826 119.418 121.223 0.033 0.000 3.128 529 L HA 0.223 4.565 4.340 0.004 0.000 0.277 529 L C 1.830 178.702 176.870 0.004 0.000 1.171 529 L CA 0.147 55.007 54.840 0.033 0.000 1.008 529 L CB 0.257 42.349 42.059 0.055 0.000 1.442 529 L HN 0.166 nan 8.230 nan 0.000 0.584 530 D N 0.264 120.650 120.400 -0.023 0.000 2.144 530 D HA 0.012 4.655 4.640 0.004 0.000 0.207 530 D C 1.588 177.867 176.300 -0.035 0.000 0.970 530 D CA 1.483 55.464 54.000 -0.031 0.000 0.853 530 D CB 0.313 41.080 40.800 -0.054 0.000 1.007 530 D HN 0.221 nan 8.370 nan 0.000 0.469 531 G N 0.367 109.137 108.800 -0.050 0.000 3.936 531 G HA2 0.278 4.240 3.960 0.004 0.000 0.296 531 G HA3 0.278 4.240 3.960 0.004 0.000 0.296 531 G C 0.171 175.051 174.900 -0.034 0.000 1.121 531 G CA -0.051 45.023 45.100 -0.042 0.000 0.899 531 G HN 0.235 nan 8.290 nan 0.000 0.542 532 S N 0.000 115.686 115.700 -0.023 0.000 2.498 532 S HA 0.000 4.473 4.470 0.004 0.000 0.327 532 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 532 S CB 0.000 63.200 63.200 0.000 0.000 0.593 532 S HN 0.000 nan 8.310 nan 0.000 0.517