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 2g70_1_B DATA FIRST_RESID 16 DATA SEQUENCE SAPGQAAVAS AYQRFEPRAY LRNNYAPPRG DLCNPNGVGP WKLRCLAQTF DATA SEQUENCE ATGEVSGRTL IDIGSGPTVY QLLSACSHFE DITMTDFLEV NRQELGRWLQ DATA SEQUENCE EEPGAFNWSM YSQHACLIEG KGECWQDKER QLRARVKRVL PIDVHQPQPL DATA SEQUENCE GAGSPAPLPA DALVSAFCLE AVSPDLASFQ RALDHITTLL RPGGHLLLIG DATA SEQUENCE ALEESWYLAG EARLTVVPVS EEEVREALVR SGYKVRDLRT YIMPAHLQTG DATA SEQUENCE VDDVKGVFFA WAQKV 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.566 174.600 -0.057 0.000 1.055 16 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 16 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 17 A N 4.219 127.020 122.820 -0.032 0.000 1.881 17 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 17 A C 0.441 178.012 177.584 -0.021 0.000 1.215 17 A CA 2.577 54.600 52.037 -0.023 0.000 0.648 17 A CB -2.165 16.832 19.000 -0.004 0.000 0.832 17 A HN 0.653 nan 8.150 nan 0.000 0.455 18 P HA -0.138 nan 4.420 nan 0.000 0.215 18 P C 1.794 179.086 177.300 -0.012 0.000 1.157 18 P CA 1.940 65.037 63.100 -0.006 0.000 0.868 18 P CB -0.660 31.040 31.700 -0.002 0.000 0.788 19 G N 0.193 108.979 108.800 -0.023 0.000 2.440 19 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 19 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 19 G C 1.732 176.605 174.900 -0.045 0.000 1.154 19 G CA 0.691 45.776 45.100 -0.025 0.000 0.767 19 G HN 0.322 nan 8.290 nan 0.000 0.552 20 Q N 0.001 119.744 119.800 -0.095 0.000 2.170 20 Q HA 0.024 4.363 4.340 -0.001 0.000 0.203 20 Q C 2.959 178.935 176.000 -0.040 0.000 0.976 20 Q CA 1.144 56.864 55.803 -0.139 0.000 0.858 20 Q CB -0.211 28.396 28.738 -0.218 0.000 0.907 20 Q HN 0.506 nan 8.270 nan 0.000 0.433 21 A N 0.684 123.499 122.820 -0.010 0.000 1.930 21 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 21 A C 2.231 179.838 177.584 0.039 0.000 1.175 21 A CA 1.348 53.401 52.037 0.027 0.000 0.627 21 A CB -0.603 18.413 19.000 0.026 0.000 0.815 21 A HN 0.393 nan 8.150 nan 0.000 0.443 22 A N -0.509 122.326 122.820 0.025 0.000 1.933 22 A HA 0.029 4.348 4.320 -0.001 0.000 0.218 22 A C 2.225 179.837 177.584 0.046 0.000 1.175 22 A CA 1.709 53.763 52.037 0.029 0.000 0.628 22 A CB -0.840 18.171 19.000 0.018 0.000 0.814 22 A HN 0.328 nan 8.150 nan 0.000 0.444 23 V N -0.132 119.818 119.914 0.060 0.000 2.237 23 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 23 V C 3.100 179.308 176.094 0.190 0.000 1.046 23 V CA 2.001 64.376 62.300 0.126 0.000 1.007 23 V CB -1.293 30.611 31.823 0.135 0.000 0.638 23 V HN 0.617 nan 8.190 nan 0.000 0.445 24 A N -0.496 122.394 122.820 0.117 0.000 1.892 24 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 24 A C 2.585 180.306 177.584 0.230 0.000 1.188 24 A CA 2.679 54.816 52.037 0.167 0.000 0.631 24 A CB -0.967 18.125 19.000 0.154 0.000 0.822 24 A HN 0.532 nan 8.150 nan 0.000 0.447 25 S N -0.522 115.266 115.700 0.146 0.000 2.368 25 S HA -0.018 4.451 4.470 -0.001 0.000 0.225 25 S C 2.178 176.838 174.600 0.100 0.000 1.030 25 S CA 1.596 59.865 58.200 0.116 0.000 0.999 25 S CB -0.536 62.706 63.200 0.070 0.000 0.844 25 S HN 0.907 nan 8.310 nan 0.000 0.459 26 A N -0.150 122.705 122.820 0.058 0.000 1.933 26 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 26 A C 1.926 179.484 177.584 -0.044 0.000 1.175 26 A CA 1.516 53.533 52.037 -0.034 0.000 0.628 26 A CB -1.104 17.822 19.000 -0.123 0.000 0.814 26 A HN 0.723 nan 8.150 nan 0.000 0.444 27 Y N -0.030 120.343 120.300 0.121 0.000 2.439 27 Y HA -0.139 4.410 4.550 -0.001 0.000 0.292 27 Y C 2.477 178.511 175.900 0.222 0.000 1.130 27 Y CA 1.143 59.349 58.100 0.178 0.000 1.254 27 Y CB 0.123 38.656 38.460 0.121 0.000 1.000 27 Y HN 0.302 nan 8.280 nan 0.000 0.554 28 Q N 0.031 120.004 119.800 0.289 0.000 2.364 28 Q HA -0.142 4.198 4.340 -0.001 0.000 0.209 28 Q C 1.342 177.451 176.000 0.182 0.000 0.977 28 Q CA 1.161 57.097 55.803 0.222 0.000 0.885 28 Q CB -0.154 28.680 28.738 0.160 0.000 0.941 28 Q HN 0.368 nan 8.270 nan 0.000 0.464 29 R N -0.976 119.621 120.500 0.162 0.000 2.468 29 R HA 0.166 4.506 4.340 -0.001 0.000 0.280 29 R C -0.305 176.073 176.300 0.130 0.000 0.963 29 R CA -0.336 55.830 56.100 0.110 0.000 1.083 29 R CB -0.122 30.205 30.300 0.046 0.000 1.200 29 R HN 0.005 nan 8.270 nan 0.000 0.541 30 F N 2.088 122.086 119.950 0.079 0.000 2.571 30 F HA 0.024 4.551 4.527 -0.001 0.000 0.384 30 F C 0.087 175.958 175.800 0.118 0.000 1.058 30 F CA 0.077 58.142 58.000 0.109 0.000 1.200 30 F CB 0.390 39.546 39.000 0.259 0.000 1.077 30 F HN 0.034 nan 8.300 nan 0.000 0.558 31 E N 8.643 128.589 120.200 -0.424 0.000 2.103 31 E HA 0.161 4.510 4.350 -0.001 0.000 0.254 31 E C -1.861 174.546 176.600 -0.322 0.000 0.940 31 E CA -1.698 54.557 56.400 -0.241 0.000 0.771 31 E CB 1.007 30.631 29.700 -0.126 0.000 1.153 31 E HN 0.473 nan 8.360 nan 0.000 0.428 32 P HA -0.285 nan 4.420 nan 0.000 0.218 32 P C 1.239 178.585 177.300 0.076 0.000 1.165 32 P CA 1.268 64.417 63.100 0.082 0.000 0.922 32 P CB 0.248 32.077 31.700 0.215 0.000 0.794 33 R N -0.897 119.637 120.500 0.058 0.000 2.103 33 R HA -0.119 4.220 4.340 -0.001 0.000 0.242 33 R C 2.209 178.520 176.300 0.018 0.000 1.142 33 R CA 1.819 57.953 56.100 0.057 0.000 0.960 33 R CB -1.353 28.986 30.300 0.065 0.000 0.858 33 R HN 0.201 nan 8.270 nan 0.000 0.439 34 A N 0.286 123.098 122.820 -0.013 0.000 1.873 34 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 34 A C 2.025 179.600 177.584 -0.016 0.000 1.186 34 A CA 1.136 53.159 52.037 -0.025 0.000 0.616 34 A CB -0.766 18.205 19.000 -0.048 0.000 0.823 34 A HN 0.393 nan 8.150 nan 0.000 0.442 35 Y N 0.761 120.963 120.300 -0.162 0.000 2.049 35 Y HA -0.241 4.308 4.550 -0.001 0.000 0.277 35 Y C 2.020 177.893 175.900 -0.045 0.000 1.143 35 Y CA 1.989 60.036 58.100 -0.089 0.000 1.115 35 Y CB -0.688 37.721 38.460 -0.085 0.000 0.975 35 Y HN 0.215 nan 8.280 nan 0.000 0.487 36 L N 0.045 121.183 121.223 -0.141 0.000 2.051 36 L HA -0.311 4.028 4.340 -0.001 0.000 0.214 36 L C 2.679 179.360 176.870 -0.315 0.000 1.076 36 L CA 2.125 56.738 54.840 -0.378 0.000 0.758 36 L CB -0.637 41.075 42.059 -0.579 0.000 0.890 36 L HN 0.209 nan 8.230 nan 0.000 0.433 37 R N 0.196 120.613 120.500 -0.138 0.000 2.120 37 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 37 R C 2.020 178.249 176.300 -0.117 0.000 1.123 37 R CA 1.515 57.584 56.100 -0.052 0.000 0.975 37 R CB -0.131 30.165 30.300 -0.007 0.000 0.866 37 R HN 0.368 nan 8.270 nan 0.000 0.446 38 N N 0.174 118.764 118.700 -0.183 0.000 2.207 38 N HA -0.064 4.676 4.740 -0.001 0.000 0.182 38 N C 0.791 176.097 175.510 -0.341 0.000 1.020 38 N CA 1.248 54.176 53.050 -0.203 0.000 0.858 38 N CB -0.164 38.236 38.487 -0.145 0.000 0.991 38 N HN 0.347 nan 8.380 nan 0.000 0.427 39 N N -0.573 117.777 118.700 -0.584 0.000 2.414 39 N HA 0.039 4.779 4.740 -0.001 0.000 0.177 39 N C 0.274 175.112 175.510 -1.120 0.000 1.062 39 N CA 0.391 52.886 53.050 -0.925 0.000 0.890 39 N CB 0.238 37.922 38.487 -1.339 0.000 1.070 39 N HN 0.314 nan 8.380 nan 0.000 0.454 40 Y N 0.338 120.413 120.300 -0.374 0.000 2.660 40 Y HA 0.544 5.094 4.550 -0.001 0.000 0.254 40 Y C 0.530 176.445 175.900 0.025 0.000 1.176 40 Y CA -0.588 57.365 58.100 -0.245 0.000 1.195 40 Y CB 0.694 38.776 38.460 -0.629 0.000 1.190 40 Y HN -0.096 nan 8.280 nan 0.000 0.535 41 A N 0.142 122.985 122.820 0.039 0.000 2.384 41 A HA 0.736 5.056 4.320 -0.001 0.000 0.312 41 A C -2.799 174.783 177.584 -0.004 0.000 1.113 41 A CA -2.191 49.894 52.037 0.081 0.000 0.779 41 A CB 0.889 19.930 19.000 0.070 0.000 1.307 41 A HN -0.112 nan 8.150 nan 0.000 0.436 42 P HA 0.044 nan 4.420 nan 0.000 0.266 42 P C -1.662 175.617 177.300 -0.035 0.000 1.186 42 P CA -0.489 62.594 63.100 -0.029 0.000 0.767 42 P CB 0.321 32.004 31.700 -0.029 0.000 0.820 43 P HA -0.014 nan 4.420 nan 0.000 0.220 43 P C 1.158 178.435 177.300 -0.039 0.000 1.152 43 P CA 1.298 64.389 63.100 -0.015 0.000 0.812 43 P CB 0.307 32.020 31.700 0.021 0.000 0.792 44 R N 0.011 120.458 120.500 -0.088 0.000 2.096 44 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 44 R C 2.262 178.507 176.300 -0.092 0.000 1.127 44 R CA 1.488 57.510 56.100 -0.130 0.000 0.968 44 R CB -0.951 29.209 30.300 -0.234 0.000 0.861 44 R HN 0.218 nan 8.270 nan 0.000 0.440 45 G N 0.711 109.484 108.800 -0.045 0.000 3.327 45 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.240 45 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.240 45 G C -0.716 174.141 174.900 -0.072 0.000 1.222 45 G CA -0.306 44.829 45.100 0.058 0.000 0.871 45 G HN 0.145 nan 8.290 nan 0.000 0.525 46 D N 0.375 120.714 120.400 -0.102 0.000 2.467 46 D HA 0.253 4.893 4.640 -0.001 0.000 0.220 46 D C 1.383 177.573 176.300 -0.183 0.000 1.103 46 D CA -0.554 53.374 54.000 -0.120 0.000 0.886 46 D CB 0.533 41.294 40.800 -0.065 0.000 1.025 46 D HN 0.019 nan 8.370 nan 0.000 0.514 47 L N 2.626 123.675 121.223 -0.289 0.000 2.650 47 L HA 0.056 4.395 4.340 -0.001 0.000 0.235 47 L C 1.624 178.323 176.870 -0.286 0.000 1.149 47 L CA -0.160 54.431 54.840 -0.415 0.000 0.887 47 L CB -0.244 41.450 42.059 -0.609 0.000 1.021 47 L HN 0.553 nan 8.230 nan 0.000 0.441 48 C N -0.794 118.416 119.300 -0.151 0.000 2.492 48 C HA -0.066 4.393 4.460 -0.001 0.000 0.279 48 C C 1.574 176.539 174.990 -0.041 0.000 1.335 48 C CA -0.106 58.868 59.018 -0.073 0.000 1.734 48 C CB -0.864 26.845 27.740 -0.052 0.000 2.027 48 C HN 0.549 nan 8.230 nan 0.000 0.496 49 N N 1.502 120.178 118.700 -0.041 0.000 2.420 49 N HA 0.046 4.786 4.740 -0.001 0.000 0.262 49 N C -2.041 173.477 175.510 0.014 0.000 1.144 49 N CA -0.931 52.118 53.050 -0.002 0.000 0.952 49 N CB 1.216 39.715 38.487 0.020 0.000 1.081 49 N HN 0.142 nan 8.380 nan 0.000 0.480 50 P HA -0.041 nan 4.420 nan 0.000 0.225 50 P C 0.007 177.375 177.300 0.113 0.000 1.148 50 P CA 0.906 64.054 63.100 0.080 0.000 0.779 50 P CB 0.225 31.977 31.700 0.087 0.000 0.780 51 N N -1.032 117.739 118.700 0.118 0.000 2.230 51 N HA 0.084 4.823 4.740 -0.001 0.000 0.202 51 N C 1.069 176.714 175.510 0.225 0.000 1.119 51 N CA 0.206 53.367 53.050 0.185 0.000 0.851 51 N CB 0.148 38.733 38.487 0.163 0.000 0.990 51 N HN 0.091 nan 8.380 nan 0.000 0.497 52 G N 0.031 108.905 108.800 0.124 0.000 2.634 52 G HA2 0.166 4.125 3.960 -0.001 0.000 0.255 52 G HA3 0.166 4.125 3.960 -0.001 0.000 0.255 52 G C 1.125 175.951 174.900 -0.124 0.000 1.205 52 G CA -0.479 44.658 45.100 0.062 0.000 0.884 52 G HN 0.044 nan 8.290 nan 0.000 0.549 53 V N 1.659 121.399 119.914 -0.291 0.000 2.515 53 V HA -0.010 4.110 4.120 -0.001 0.000 0.250 53 V C 2.514 178.511 176.094 -0.163 0.000 1.058 53 V CA 2.868 64.802 62.300 -0.610 0.000 1.064 53 V CB -0.788 30.765 31.823 -0.450 0.000 0.675 53 V HN 0.832 nan 8.190 nan 0.000 0.461 54 G N 0.136 108.883 108.800 -0.088 0.000 2.484 54 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.215 54 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.215 54 G C -0.146 174.757 174.900 0.005 0.000 1.219 54 G CA 1.108 46.209 45.100 0.002 0.000 0.791 54 G HN 0.516 nan 8.290 nan 0.000 0.550 55 P HA -0.171 nan 4.420 nan 0.000 0.216 55 P C 1.287 178.664 177.300 0.129 0.000 1.153 55 P CA 1.272 64.341 63.100 -0.052 0.000 0.858 55 P CB -0.084 31.571 31.700 -0.075 0.000 0.789 56 W N 1.037 122.275 121.300 -0.104 0.000 2.354 56 W HA -0.141 4.518 4.660 -0.000 0.000 0.315 56 W C 2.120 178.582 176.519 -0.096 0.000 1.206 56 W CA 1.658 58.936 57.345 -0.113 0.000 1.290 56 W CB -0.529 28.766 29.460 -0.275 0.000 1.152 56 W HN -0.221 nan 8.180 nan 0.000 0.489 57 K N 0.031 120.554 120.400 0.204 0.000 2.032 57 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 57 K C 2.045 178.587 176.600 -0.096 0.000 1.048 57 K CA 2.121 58.427 56.287 0.032 0.000 0.927 57 K CB -0.838 31.883 32.500 0.369 0.000 0.712 57 K HN 0.260 nan 8.250 nan 0.000 0.441 58 L N 0.581 121.858 121.223 0.090 0.000 2.079 58 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 58 L C 2.603 179.440 176.870 -0.054 0.000 1.081 58 L CA 1.309 56.214 54.840 0.108 0.000 0.752 58 L CB -0.433 41.790 42.059 0.273 0.000 0.896 58 L HN 0.211 nan 8.230 nan 0.000 0.433 59 R N -0.840 119.584 120.500 -0.126 0.000 2.073 59 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 59 R C 2.440 178.495 176.300 -0.410 0.000 1.134 59 R CA 1.779 57.754 56.100 -0.209 0.000 0.952 59 R CB -0.732 29.457 30.300 -0.183 0.000 0.850 59 R HN 0.415 nan 8.270 nan 0.000 0.433 60 C N 0.844 119.710 119.300 -0.723 0.000 2.398 60 C HA -0.131 4.328 4.460 -0.001 0.000 0.276 60 C C 2.682 177.079 174.990 -0.989 0.000 1.222 60 C CA 0.757 59.091 59.018 -1.140 0.000 1.746 60 C CB -0.971 25.649 27.740 -1.866 0.000 2.039 60 C HN 0.416 nan 8.230 nan 0.000 0.470 61 L N 0.830 121.670 121.223 -0.639 0.000 1.988 61 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 61 L C 2.929 179.693 176.870 -0.176 0.000 1.071 61 L CA 1.654 56.284 54.840 -0.350 0.000 0.744 61 L CB -0.957 41.049 42.059 -0.087 0.000 0.893 61 L HN 0.305 nan 8.230 nan 0.000 0.433 62 A N -0.411 122.369 122.820 -0.066 0.000 1.892 62 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 62 A C 2.218 179.766 177.584 -0.060 0.000 1.188 62 A CA 1.990 54.040 52.037 0.022 0.000 0.631 62 A CB -0.654 18.344 19.000 -0.003 0.000 0.822 62 A HN 0.523 nan 8.150 nan 0.000 0.447 63 Q N -1.188 118.509 119.800 -0.171 0.000 2.124 63 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 63 Q C 2.213 178.069 176.000 -0.239 0.000 0.977 63 Q CA 1.866 57.566 55.803 -0.173 0.000 0.850 63 Q CB -0.359 28.267 28.738 -0.187 0.000 0.901 63 Q HN 0.712 nan 8.270 nan 0.000 0.429 64 T N 0.484 114.795 114.554 -0.404 0.000 2.737 64 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 64 T C 1.420 175.696 174.700 -0.706 0.000 1.038 64 T CA 1.121 62.822 62.100 -0.665 0.000 1.144 64 T CB -0.358 68.014 68.868 -0.827 0.000 0.866 64 T HN 0.216 nan 8.240 nan 0.000 0.434 65 F N 1.541 121.241 119.950 -0.416 0.000 2.216 65 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 65 F C 2.685 178.275 175.800 -0.350 0.000 1.085 65 F CA 0.530 58.239 58.000 -0.485 0.000 1.326 65 F CB -0.393 38.319 39.000 -0.480 0.000 1.027 65 F HN 0.121 nan 8.300 nan 0.000 0.497 66 A N 0.068 122.865 122.820 -0.039 0.000 2.076 66 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 66 A C 2.186 179.757 177.584 -0.022 0.000 1.160 66 A CA 1.991 54.029 52.037 0.002 0.000 0.653 66 A CB -1.364 17.633 19.000 -0.005 0.000 0.801 66 A HN 0.440 nan 8.150 nan 0.000 0.455 67 T N -4.050 110.454 114.554 -0.083 0.000 3.035 67 T HA 0.278 4.628 4.350 -0.001 0.000 0.268 67 T C 1.636 176.331 174.700 -0.008 0.000 1.109 67 T CA 1.237 63.321 62.100 -0.027 0.000 1.119 67 T CB -0.457 68.413 68.868 0.003 0.000 0.900 67 T HN 1.696 nan 8.240 nan 0.000 0.503 68 G N 1.293 110.067 108.800 -0.044 0.000 2.184 68 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.264 68 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.264 68 G C 0.629 175.523 174.900 -0.011 0.000 0.975 68 G CA 0.493 45.590 45.100 -0.005 0.000 0.642 68 G HN 0.610 nan 8.290 nan 0.000 0.536 69 E N -0.766 119.415 120.200 -0.032 0.000 2.435 69 E HA 0.207 4.557 4.350 -0.001 0.000 0.195 69 E C 0.469 176.986 176.600 -0.138 0.000 1.029 69 E CA 0.480 56.892 56.400 0.021 0.000 0.865 69 E CB 0.517 30.337 29.700 0.199 0.000 0.833 69 E HN 0.365 nan 8.360 nan 0.000 0.510 70 V N 2.221 121.985 119.914 -0.250 0.000 2.275 70 V HA 0.184 4.303 4.120 -0.001 0.000 0.272 70 V C -0.179 175.949 176.094 0.058 0.000 1.028 70 V CA -0.420 61.738 62.300 -0.237 0.000 0.810 70 V CB 0.768 32.379 31.823 -0.354 0.000 1.043 70 V HN 0.099 nan 8.190 nan 0.000 0.453 71 S N 2.633 118.396 115.700 0.104 0.000 2.720 71 S HA 1.050 5.519 4.470 -0.001 0.000 0.287 71 S C -0.076 174.482 174.600 -0.070 0.000 1.168 71 S CA -0.240 57.901 58.200 -0.098 0.000 0.832 71 S CB 2.500 65.664 63.200 -0.059 0.000 1.166 71 S HN 1.414 nan 8.310 nan 0.000 0.493 72 G N 0.153 108.761 108.800 -0.320 0.000 2.332 72 G HA2 0.259 4.218 3.960 -0.001 0.000 0.265 72 G HA3 0.259 4.218 3.960 -0.001 0.000 0.265 72 G C -0.625 174.175 174.900 -0.166 0.000 1.329 72 G CA -0.403 44.653 45.100 -0.074 0.000 0.949 72 G HN 0.677 nan 8.290 nan 0.000 0.476 73 R N -0.913 119.651 120.500 0.106 0.000 2.320 73 R HA 0.281 4.621 4.340 -0.001 0.000 0.193 73 R C 0.747 177.229 176.300 0.304 0.000 0.885 73 R CA 0.996 57.170 56.100 0.123 0.000 1.085 73 R CB 0.604 30.946 30.300 0.071 0.000 1.253 73 R HN 0.727 nan 8.270 nan 0.000 0.636 74 T N -0.301 114.449 114.554 0.327 0.000 2.855 74 T HA 0.657 5.007 4.350 -0.001 0.000 0.281 74 T C -0.512 174.272 174.700 0.140 0.000 1.007 74 T CA -0.707 61.529 62.100 0.226 0.000 1.009 74 T CB 2.027 70.962 68.868 0.111 0.000 0.983 74 T HN 0.068 nan 8.240 nan 0.000 0.455 75 L N 2.872 124.065 121.223 -0.051 0.000 2.422 75 L HA 0.763 5.102 4.340 -0.001 0.000 0.264 75 L C -1.726 175.048 176.870 -0.161 0.000 0.984 75 L CA -1.225 53.432 54.840 -0.305 0.000 0.819 75 L CB 1.694 43.289 42.059 -0.773 0.000 1.330 75 L HN 0.787 nan 8.230 nan 0.000 0.410 76 I N 3.194 123.677 120.570 -0.144 0.000 2.436 76 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 76 I C -1.243 174.808 176.117 -0.111 0.000 1.010 76 I CA -0.482 60.760 61.300 -0.096 0.000 1.098 76 I CB 1.927 39.891 38.000 -0.060 0.000 1.266 76 I HN 0.547 nan 8.210 nan 0.000 0.434 77 D N 7.574 127.911 120.400 -0.106 0.000 2.373 77 D HA 0.297 4.937 4.640 -0.001 0.000 0.227 77 D C -0.444 175.799 176.300 -0.096 0.000 1.091 77 D CA -0.387 53.543 54.000 -0.116 0.000 0.840 77 D CB 0.866 41.584 40.800 -0.136 0.000 1.060 77 D HN 0.128 nan 8.370 nan 0.000 0.502 78 I N 3.559 124.074 120.570 -0.093 0.000 2.379 78 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 78 I C 1.493 177.558 176.117 -0.088 0.000 1.063 78 I CA -0.135 61.114 61.300 -0.085 0.000 1.351 78 I CB 0.146 38.094 38.000 -0.086 0.000 1.410 78 I HN 0.785 nan 8.210 nan 0.000 0.505 79 G N 4.733 113.482 108.800 -0.086 0.000 2.333 79 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.296 79 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.296 79 G C 0.927 175.781 174.900 -0.077 0.000 1.059 79 G CA 0.447 45.491 45.100 -0.093 0.000 1.050 79 G HN 0.636 nan 8.290 nan 0.000 0.508 80 S N -0.258 115.395 115.700 -0.078 0.000 2.370 80 S HA 0.235 4.704 4.470 -0.001 0.000 0.226 80 S C 2.463 177.038 174.600 -0.043 0.000 1.033 80 S CA 1.525 59.674 58.200 -0.086 0.000 1.011 80 S CB -0.464 62.678 63.200 -0.098 0.000 0.852 80 S HN 2.479 nan 8.310 nan 0.000 0.457 81 G N 2.003 110.780 108.800 -0.038 0.000 2.552 81 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.265 81 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.265 81 G C -2.442 172.506 174.900 0.079 0.000 1.234 81 G CA 0.052 45.153 45.100 0.001 0.000 0.944 81 G HN 0.354 nan 8.290 nan 0.000 0.568 82 P HA 0.223 nan 4.420 nan 0.000 0.254 82 P C 0.374 177.768 177.300 0.157 0.000 1.494 82 P CA 1.179 64.401 63.100 0.203 0.000 0.961 82 P CB -0.115 31.762 31.700 0.295 0.000 1.493 83 T N -3.023 111.526 114.554 -0.009 0.000 2.932 83 T HA 0.475 4.824 4.350 -0.001 0.000 0.289 83 T C 0.909 175.190 174.700 -0.698 0.000 1.039 83 T CA -0.554 61.336 62.100 -0.349 0.000 1.024 83 T CB 2.000 70.702 68.868 -0.278 0.000 1.090 83 T HN -0.135 nan 8.240 nan 0.000 0.496 84 V N -1.003 118.098 119.914 -1.356 0.000 3.480 84 V HA 0.177 4.296 4.120 -0.001 0.000 0.263 84 V C 2.004 177.510 176.094 -0.980 0.000 1.442 84 V CA 0.438 62.060 62.300 -1.130 0.000 1.053 84 V CB -1.691 29.258 31.823 -1.457 0.000 0.846 84 V HN 0.943 nan 8.190 nan 0.000 0.440 85 Y N 3.537 123.108 120.300 -1.215 0.000 2.181 85 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 85 Y C 2.450 178.180 175.900 -0.283 0.000 1.179 85 Y CA 2.284 60.018 58.100 -0.609 0.000 1.179 85 Y CB -0.921 37.185 38.460 -0.590 0.000 0.973 85 Y HN 0.453 nan 8.280 nan 0.000 0.519 86 Q N 1.152 119.996 119.800 -1.594 0.000 2.439 86 Q HA -0.109 4.230 4.340 -0.001 0.000 0.211 86 Q C 1.240 176.979 176.000 -0.435 0.000 0.978 86 Q CA 1.689 56.877 55.803 -1.026 0.000 0.897 86 Q CB -0.430 27.762 28.738 -0.911 0.000 0.956 86 Q HN 0.757 nan 8.270 nan 0.000 0.483 87 L N 0.036 121.023 121.223 -0.393 0.000 2.858 87 L HA 0.209 4.549 4.340 -0.001 0.000 0.251 87 L C 1.806 178.594 176.870 -0.137 0.000 1.149 87 L CA -0.227 54.482 54.840 -0.218 0.000 0.955 87 L CB 0.137 42.061 42.059 -0.224 0.000 1.289 87 L HN 0.052 nan 8.230 nan 0.000 0.542 88 L N -0.594 120.565 121.223 -0.107 0.000 2.083 88 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 88 L C 2.432 179.305 176.870 0.005 0.000 1.083 88 L CA 1.264 56.098 54.840 -0.010 0.000 0.752 88 L CB -0.273 41.828 42.059 0.070 0.000 0.899 88 L HN 0.221 nan 8.230 nan 0.000 0.433 89 S N -0.722 114.988 115.700 0.016 0.000 2.439 89 S HA 0.059 4.529 4.470 -0.001 0.000 0.224 89 S C 2.138 176.557 174.600 -0.301 0.000 1.029 89 S CA 0.741 58.942 58.200 0.003 0.000 0.946 89 S CB 0.080 63.402 63.200 0.202 0.000 0.797 89 S HN 0.434 nan 8.310 nan 0.000 0.504 90 A N 1.241 123.788 122.820 -0.455 0.000 1.933 90 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 90 A C 2.481 179.920 177.584 -0.241 0.000 1.175 90 A CA 1.647 53.191 52.037 -0.821 0.000 0.628 90 A CB -1.474 17.336 19.000 -0.316 0.000 0.814 90 A HN 0.804 nan 8.150 nan 0.000 0.444 91 C N 0.014 119.242 119.300 -0.119 0.000 2.410 91 C HA -0.063 4.397 4.460 -0.001 0.000 0.281 91 C C 2.703 177.658 174.990 -0.058 0.000 1.318 91 C CA 1.107 60.106 59.018 -0.031 0.000 1.776 91 C CB -1.847 25.887 27.740 -0.011 0.000 1.942 91 C HN 0.744 nan 8.230 nan 0.000 0.508 92 S N -0.976 114.641 115.700 -0.137 0.000 2.650 92 S HA 0.058 4.528 4.470 -0.001 0.000 0.219 92 S C 0.863 175.166 174.600 -0.495 0.000 0.960 92 S CA 0.770 58.815 58.200 -0.259 0.000 0.925 92 S CB -0.962 62.075 63.200 -0.271 0.000 0.775 92 S HN 0.869 nan 8.310 nan 0.000 0.525 93 H N -1.018 117.914 119.070 -0.230 0.000 3.170 93 H HA 0.456 5.012 4.556 -0.001 0.000 0.264 93 H C -1.023 173.907 175.328 -0.663 0.000 1.113 93 H CA -0.205 55.608 56.048 -0.390 0.000 1.194 93 H CB 0.553 30.049 29.762 -0.442 0.000 1.553 93 H HN 0.385 nan 8.280 nan 0.000 0.538 94 F N 0.458 120.378 119.950 -0.050 0.000 2.539 94 F HA 0.247 4.774 4.527 -0.000 0.000 0.328 94 F C 0.613 176.391 175.800 -0.036 0.000 1.148 94 F CA -0.867 57.118 58.000 -0.026 0.000 0.940 94 F CB 2.045 41.034 39.000 -0.019 0.000 1.194 94 F HN -0.018 nan 8.300 nan 0.000 0.438 95 E N 0.002 120.244 120.200 0.071 0.000 2.106 95 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 95 E C 0.154 176.796 176.600 0.069 0.000 0.984 95 E CA 0.933 57.358 56.400 0.042 0.000 0.806 95 E CB 0.223 29.930 29.700 0.012 0.000 0.750 95 E HN 0.303 nan 8.360 nan 0.000 0.458 96 D N 0.540 121.004 120.400 0.107 0.000 2.414 96 D HA 0.252 4.892 4.640 -0.001 0.000 0.232 96 D C -1.016 175.334 176.300 0.084 0.000 1.070 96 D CA -0.365 53.684 54.000 0.082 0.000 0.839 96 D CB 0.595 41.438 40.800 0.071 0.000 1.079 96 D HN -0.031 nan 8.370 nan 0.000 0.521 97 I N 2.432 123.030 120.570 0.046 0.000 2.433 97 I HA 0.191 4.361 4.170 -0.001 0.000 0.292 97 I C 0.056 176.170 176.117 -0.006 0.000 1.001 97 I CA -0.551 60.753 61.300 0.006 0.000 1.119 97 I CB 2.277 40.276 38.000 -0.002 0.000 1.289 97 I HN 0.130 nan 8.210 nan 0.000 0.438 98 T N 7.321 121.858 114.554 -0.028 0.000 2.772 98 T HA 0.509 4.858 4.350 -0.001 0.000 0.288 98 T C -0.070 174.606 174.700 -0.040 0.000 0.994 98 T CA -0.457 61.629 62.100 -0.024 0.000 0.951 98 T CB 0.697 69.552 68.868 -0.022 0.000 0.933 98 T HN 0.365 nan 8.240 nan 0.000 0.447 99 M N 3.041 122.623 119.600 -0.031 0.000 2.409 99 M HA 0.554 5.033 4.480 -0.001 0.000 0.329 99 M C 0.508 176.787 176.300 -0.035 0.000 1.180 99 M CA -0.561 54.713 55.300 -0.043 0.000 1.053 99 M CB 1.676 34.256 32.600 -0.033 0.000 1.586 99 M HN 0.732 nan 8.290 nan 0.000 0.461 100 T N -1.366 113.161 114.554 -0.045 0.000 2.843 100 T HA 0.759 5.109 4.350 -0.001 0.000 0.302 100 T C -1.658 173.017 174.700 -0.041 0.000 1.232 100 T CA -0.851 61.226 62.100 -0.037 0.000 1.009 100 T CB 2.598 71.442 68.868 -0.039 0.000 1.254 100 T HN 0.747 nan 8.240 nan 0.000 0.504 101 D N -1.179 119.202 120.400 -0.032 0.000 2.766 101 D HA 0.314 4.953 4.640 -0.001 0.000 0.244 101 D C -0.322 175.977 176.300 -0.001 0.000 1.198 101 D CA -0.620 53.361 54.000 -0.033 0.000 0.739 101 D CB 1.021 41.794 40.800 -0.044 0.000 1.379 101 D HN 0.394 nan 8.370 nan 0.000 0.437 102 F N 1.878 121.727 119.950 -0.170 0.000 2.113 102 F HA 0.317 4.843 4.527 -0.001 0.000 0.297 102 F C 0.403 176.144 175.800 -0.098 0.000 1.103 102 F CA 0.998 58.908 58.000 -0.149 0.000 1.248 102 F CB 0.082 38.944 39.000 -0.230 0.000 0.999 102 F HN 0.324 nan 8.300 nan 0.000 0.475 103 L N 1.025 122.205 121.223 -0.071 0.000 2.397 103 L HA 0.094 4.433 4.340 -0.001 0.000 0.271 103 L C 1.613 178.451 176.870 -0.053 0.000 1.148 103 L CA 0.059 54.853 54.840 -0.076 0.000 0.825 103 L CB 0.963 43.057 42.059 0.058 0.000 1.117 103 L HN 0.165 nan 8.230 nan 0.000 0.456 104 E N 1.803 121.974 120.200 -0.048 0.000 2.072 104 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 104 E C 1.829 178.455 176.600 0.043 0.000 0.982 104 E CA 1.305 57.696 56.400 -0.015 0.000 0.803 104 E CB 0.213 29.900 29.700 -0.021 0.000 0.755 104 E HN 0.641 nan 8.360 nan 0.000 0.453 105 V N 0.269 120.230 119.914 0.079 0.000 2.660 105 V HA -0.241 3.879 4.120 -0.001 0.000 0.257 105 V C 1.721 177.903 176.094 0.146 0.000 1.088 105 V CA 1.998 64.370 62.300 0.120 0.000 1.106 105 V CB -0.698 31.221 31.823 0.160 0.000 0.686 105 V HN 0.191 nan 8.190 nan 0.000 0.481 106 N N 1.098 119.880 118.700 0.137 0.000 2.220 106 N HA 0.006 4.745 4.740 -0.001 0.000 0.182 106 N C 1.997 177.571 175.510 0.107 0.000 1.023 106 N CA 1.613 54.748 53.050 0.142 0.000 0.856 106 N CB -0.382 38.164 38.487 0.097 0.000 0.997 106 N HN 0.545 nan 8.380 nan 0.000 0.429 107 R N 0.862 121.402 120.500 0.067 0.000 2.200 107 R HA -0.058 4.282 4.340 -0.001 0.000 0.234 107 R C 1.889 178.239 176.300 0.083 0.000 1.127 107 R CA 0.956 57.091 56.100 0.059 0.000 0.989 107 R CB -0.084 30.232 30.300 0.027 0.000 0.869 107 R HN 0.453 nan 8.270 nan 0.000 0.459 108 Q N -0.055 119.800 119.800 0.093 0.000 2.163 108 Q HA -0.130 4.209 4.340 -0.001 0.000 0.198 108 Q C 1.796 177.881 176.000 0.140 0.000 0.954 108 Q CA 0.823 56.688 55.803 0.102 0.000 0.851 108 Q CB 0.097 28.890 28.738 0.091 0.000 0.928 108 Q HN 0.137 nan 8.270 nan 0.000 0.459 109 E N 1.258 121.555 120.200 0.162 0.000 2.077 109 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 109 E C 1.773 178.525 176.600 0.253 0.000 0.989 109 E CA 1.059 57.584 56.400 0.208 0.000 0.800 109 E CB -0.157 29.673 29.700 0.217 0.000 0.746 109 E HN 0.257 nan 8.360 nan 0.000 0.452 110 L N -0.772 120.578 121.223 0.212 0.000 2.027 110 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 110 L C 2.487 179.517 176.870 0.266 0.000 1.074 110 L CA 1.246 56.228 54.840 0.237 0.000 0.745 110 L CB -0.894 41.250 42.059 0.142 0.000 0.898 110 L HN 0.314 nan 8.230 nan 0.000 0.433 111 G N -0.256 108.652 108.800 0.179 0.000 2.469 111 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 111 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 111 G C 1.751 176.742 174.900 0.152 0.000 1.136 111 G CA 0.480 45.666 45.100 0.142 0.000 0.759 111 G HN 0.261 nan 8.290 nan 0.000 0.562 112 R N -1.259 119.353 120.500 0.187 0.000 2.092 112 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 112 R C 2.256 178.689 176.300 0.221 0.000 1.119 112 R CA 1.135 57.342 56.100 0.178 0.000 0.970 112 R CB -0.373 30.040 30.300 0.187 0.000 0.864 112 R HN 0.564 nan 8.270 nan 0.000 0.440 113 W N 1.500 122.889 121.300 0.149 0.000 2.418 113 W HA -0.054 4.605 4.660 -0.001 0.000 0.292 113 W C 1.627 178.224 176.519 0.129 0.000 1.213 113 W CA 0.930 58.383 57.345 0.180 0.000 1.283 113 W CB -0.272 29.338 29.460 0.250 0.000 1.119 113 W HN -0.069 nan 8.180 nan 0.000 0.542 114 L N 0.281 121.580 121.223 0.126 0.000 2.191 114 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 114 L C 2.059 178.849 176.870 -0.134 0.000 1.103 114 L CA 1.368 56.175 54.840 -0.054 0.000 0.769 114 L CB -0.659 41.452 42.059 0.086 0.000 0.908 114 L HN 0.070 nan 8.230 nan 0.000 0.438 115 Q N -0.512 119.249 119.800 -0.065 0.000 2.320 115 Q HA -0.032 4.307 4.340 -0.001 0.000 0.201 115 Q C 0.102 176.049 176.000 -0.088 0.000 0.910 115 Q CA -0.093 55.676 55.803 -0.058 0.000 0.946 115 Q CB 0.424 29.160 28.738 -0.003 0.000 1.062 115 Q HN 0.281 nan 8.270 nan 0.000 0.503 116 E N 0.920 121.017 120.200 -0.171 0.000 2.660 116 E HA -0.236 4.113 4.350 -0.001 0.000 0.260 116 E C -0.688 175.886 176.600 -0.043 0.000 1.122 116 E CA 0.187 56.492 56.400 -0.157 0.000 0.755 116 E CB -0.547 29.064 29.700 -0.147 0.000 1.345 116 E HN 0.396 nan 8.360 nan 0.000 0.421 117 E N -0.494 119.706 120.200 0.000 0.000 2.436 117 E HA -0.038 4.311 4.350 -0.001 0.000 0.262 117 E C -1.420 175.211 176.600 0.053 0.000 1.063 117 E CA -0.625 55.796 56.400 0.035 0.000 0.944 117 E CB 0.591 30.328 29.700 0.061 0.000 0.950 117 E HN 0.014 nan 8.360 nan 0.000 0.444 118 P HA -0.031 nan 4.420 nan 0.000 0.219 118 P C 0.717 178.052 177.300 0.057 0.000 1.150 118 P CA 1.038 64.166 63.100 0.046 0.000 0.814 118 P CB 0.309 32.029 31.700 0.034 0.000 0.787 119 G N -1.025 107.816 108.800 0.068 0.000 3.181 119 G HA2 0.308 4.268 3.960 -0.001 0.000 0.219 119 G HA3 0.308 4.268 3.960 -0.001 0.000 0.219 119 G C 0.532 175.503 174.900 0.119 0.000 1.182 119 G CA 0.170 45.317 45.100 0.078 0.000 0.791 119 G HN 0.409 nan 8.290 nan 0.000 0.537 120 A N -0.048 122.866 122.820 0.157 0.000 2.313 120 A HA 0.610 4.929 4.320 -0.001 0.000 0.261 120 A C -0.359 177.376 177.584 0.252 0.000 1.090 120 A CA -0.709 51.484 52.037 0.261 0.000 0.807 120 A CB 0.489 19.701 19.000 0.354 0.000 1.055 120 A HN 0.219 nan 8.150 nan 0.000 0.492 121 F N 0.969 121.014 119.950 0.158 0.000 2.563 121 F HA 0.216 4.743 4.527 -0.001 0.000 0.363 121 F C 0.712 176.485 175.800 -0.046 0.000 1.123 121 F CA 0.176 58.134 58.000 -0.070 0.000 1.307 121 F CB 0.417 39.240 39.000 -0.295 0.000 1.115 121 F HN 0.620 nan 8.300 nan 0.000 0.592 122 N N 5.197 123.344 118.700 -0.923 0.000 2.500 122 N HA 0.096 4.836 4.740 -0.001 0.000 0.236 122 N C -0.482 174.713 175.510 -0.524 0.000 1.022 122 N CA -0.428 52.343 53.050 -0.465 0.000 0.935 122 N CB 0.046 38.303 38.487 -0.383 0.000 1.147 122 N HN 0.631 nan 8.380 nan 0.000 0.512 123 W N 1.929 123.262 121.300 0.056 0.000 3.256 123 W HA 0.051 4.711 4.660 -0.001 0.000 0.269 123 W C 2.147 178.723 176.519 0.096 0.000 1.310 123 W CA 0.052 57.480 57.345 0.138 0.000 1.673 123 W CB -0.110 29.380 29.460 0.050 0.000 1.115 123 W HN 0.636 nan 8.180 nan 0.000 0.686 124 S N 0.297 116.036 115.700 0.064 0.000 2.409 124 S HA -0.349 4.121 4.470 -0.001 0.000 0.237 124 S C 1.807 176.189 174.600 -0.363 0.000 1.060 124 S CA 1.591 59.526 58.200 -0.442 0.000 1.052 124 S CB -0.487 62.165 63.200 -0.915 0.000 0.871 124 S HN 0.152 nan 8.310 nan 0.000 0.465 125 M N 0.035 119.547 119.600 -0.146 0.000 2.132 125 M HA 0.046 4.525 4.480 -0.001 0.000 0.263 125 M C 2.109 178.400 176.300 -0.015 0.000 1.065 125 M CA 1.386 56.614 55.300 -0.121 0.000 1.122 125 M CB -1.461 31.063 32.600 -0.126 0.000 1.365 125 M HN 0.358 nan 8.290 nan 0.000 0.411 126 Y N 0.669 121.057 120.300 0.146 0.000 2.200 126 Y HA -0.120 4.430 4.550 -0.001 0.000 0.290 126 Y C 2.817 178.854 175.900 0.228 0.000 1.137 126 Y CA 1.574 59.819 58.100 0.243 0.000 1.163 126 Y CB -0.800 37.905 38.460 0.408 0.000 0.988 126 Y HN 0.239 nan 8.280 nan 0.000 0.518 127 S N -0.175 115.739 115.700 0.357 0.000 2.359 127 S HA -0.273 4.196 4.470 -0.001 0.000 0.224 127 S C 1.894 176.651 174.600 0.262 0.000 1.035 127 S CA 1.600 59.992 58.200 0.319 0.000 1.018 127 S CB -0.437 63.015 63.200 0.420 0.000 0.876 127 S HN 0.514 nan 8.310 nan 0.000 0.448 128 Q N -0.274 119.609 119.800 0.138 0.000 2.124 128 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 128 Q C 2.059 178.141 176.000 0.137 0.000 0.977 128 Q CA 1.588 57.466 55.803 0.125 0.000 0.850 128 Q CB -0.197 28.517 28.738 -0.040 0.000 0.901 128 Q HN 0.617 nan 8.270 nan 0.000 0.429 129 H N -0.099 118.992 119.070 0.036 0.000 2.363 129 H HA 0.030 4.585 4.556 -0.001 0.000 0.301 129 H C 1.839 177.204 175.328 0.063 0.000 1.074 129 H CA 1.397 57.459 56.048 0.023 0.000 1.354 129 H CB -0.077 29.666 29.762 -0.033 0.000 1.397 129 H HN 0.277 nan 8.280 nan 0.000 0.516 130 A N -0.144 122.769 122.820 0.155 0.000 1.873 130 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 130 A C 2.720 180.330 177.584 0.043 0.000 1.193 130 A CA 1.748 53.848 52.037 0.105 0.000 0.629 130 A CB -1.327 17.770 19.000 0.161 0.000 0.826 130 A HN 0.636 nan 8.150 nan 0.000 0.447 131 C N -1.261 118.088 119.300 0.081 0.000 2.413 131 C HA -0.094 4.366 4.460 -0.001 0.000 0.276 131 C C 2.486 177.481 174.990 0.008 0.000 1.248 131 C CA 1.053 60.110 59.018 0.065 0.000 1.742 131 C CB -1.481 26.332 27.740 0.122 0.000 2.017 131 C HN 0.642 nan 8.230 nan 0.000 0.481 132 L N 2.135 123.339 121.223 -0.031 0.000 2.013 132 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 132 L C 2.226 179.018 176.870 -0.131 0.000 1.073 132 L CA 2.184 56.968 54.840 -0.094 0.000 0.753 132 L CB -1.015 40.936 42.059 -0.181 0.000 0.890 132 L HN 0.553 nan 8.230 nan 0.000 0.432 133 I N -4.712 115.746 120.570 -0.188 0.000 3.030 133 I HA -0.045 4.124 4.170 -0.001 0.000 0.270 133 I C 1.938 178.018 176.117 -0.061 0.000 1.211 133 I CA 0.596 61.812 61.300 -0.140 0.000 1.479 133 I CB -0.565 37.332 38.000 -0.172 0.000 1.105 133 I HN 0.196 nan 8.210 nan 0.000 0.447 134 E N 2.005 122.186 120.200 -0.032 0.000 2.150 134 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 134 E C 1.571 178.169 176.600 -0.003 0.000 0.985 134 E CA 0.815 57.215 56.400 0.000 0.000 0.814 134 E CB -0.184 29.529 29.700 0.021 0.000 0.752 134 E HN 0.725 nan 8.360 nan 0.000 0.466 135 G N 1.649 110.442 108.800 -0.010 0.000 2.221 135 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.265 135 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.265 135 G C 0.418 175.317 174.900 -0.001 0.000 1.041 135 G CA 0.726 45.822 45.100 -0.007 0.000 0.807 135 G HN 0.242 nan 8.290 nan 0.000 0.502 136 K N -0.126 120.274 120.400 0.000 0.000 2.437 136 K HA 0.420 4.740 4.320 -0.001 0.000 0.205 136 K C 1.737 178.336 176.600 -0.002 0.000 1.026 136 K CA 0.080 56.365 56.287 -0.003 0.000 1.153 136 K CB 0.459 32.953 32.500 -0.010 0.000 0.863 136 K HN 1.194 nan 8.250 nan 0.000 0.502 137 G N 2.615 111.418 108.800 0.004 0.000 2.203 137 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.263 137 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.263 137 G C -0.182 174.724 174.900 0.010 0.000 1.012 137 G CA 0.518 45.623 45.100 0.008 0.000 0.749 137 G HN 0.532 nan 8.290 nan 0.000 0.512 138 E N 0.035 120.244 120.200 0.015 0.000 2.313 138 E HA 0.432 4.782 4.350 -0.001 0.000 0.276 138 E C 1.301 177.925 176.600 0.041 0.000 1.031 138 E CA -0.428 55.982 56.400 0.016 0.000 0.857 138 E CB 0.395 30.105 29.700 0.016 0.000 1.040 138 E HN 0.665 nan 8.360 nan 0.000 0.408 139 C N 5.804 125.111 119.300 0.013 0.000 2.536 139 C HA 0.295 4.754 4.460 -0.001 0.000 0.396 139 C C 1.832 176.842 174.990 0.033 0.000 1.279 139 C CA -0.756 58.267 59.018 0.008 0.000 2.148 139 C CB -0.341 27.343 27.740 -0.093 0.000 2.584 139 C HN 1.094 nan 8.230 nan 0.000 0.579 140 W N 2.197 123.530 121.300 0.055 0.000 2.364 140 W HA -0.127 4.533 4.660 -0.001 0.000 0.281 140 W C 1.337 177.910 176.519 0.091 0.000 1.219 140 W CA 1.439 58.834 57.345 0.084 0.000 1.220 140 W CB -1.051 28.473 29.460 0.108 0.000 1.127 140 W HN 0.798 nan 8.180 nan 0.000 0.556 141 Q N 1.079 120.453 119.800 -0.709 0.000 2.167 141 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 141 Q C 1.768 177.634 176.000 -0.223 0.000 0.970 141 Q CA 2.148 57.554 55.803 -0.662 0.000 0.855 141 Q CB -0.463 27.768 28.738 -0.845 0.000 0.911 141 Q HN 0.156 nan 8.270 nan 0.000 0.438 142 D N 0.137 120.443 120.400 -0.156 0.000 2.117 142 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 142 D C 1.690 177.986 176.300 -0.006 0.000 0.982 142 D CA 1.072 55.027 54.000 -0.076 0.000 0.828 142 D CB -0.089 40.672 40.800 -0.065 0.000 0.967 142 D HN 0.062 nan 8.370 nan 0.000 0.464 143 K N 1.484 121.914 120.400 0.049 0.000 2.032 143 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 143 K C 1.776 178.472 176.600 0.162 0.000 1.048 143 K CA 1.395 57.747 56.287 0.108 0.000 0.927 143 K CB -0.153 32.448 32.500 0.169 0.000 0.712 143 K HN 0.087 nan 8.250 nan 0.000 0.441 144 E N -0.118 120.224 120.200 0.236 0.000 2.110 144 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 144 E C 2.263 178.949 176.600 0.144 0.000 0.988 144 E CA 0.920 57.513 56.400 0.321 0.000 0.804 144 E CB -0.126 29.839 29.700 0.441 0.000 0.745 144 E HN 0.305 nan 8.360 nan 0.000 0.458 145 R N 1.083 121.607 120.500 0.040 0.000 2.096 145 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 145 R C 2.412 178.711 176.300 -0.002 0.000 1.127 145 R CA 1.607 57.692 56.100 -0.024 0.000 0.968 145 R CB -0.020 30.246 30.300 -0.055 0.000 0.861 145 R HN 0.157 nan 8.270 nan 0.000 0.440 146 Q N 0.213 120.026 119.800 0.021 0.000 2.046 146 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 146 Q C 2.085 178.111 176.000 0.043 0.000 0.975 146 Q CA 1.406 57.218 55.803 0.016 0.000 0.836 146 Q CB -0.128 28.611 28.738 0.002 0.000 0.896 146 Q HN 0.304 nan 8.270 nan 0.000 0.428 147 L N 1.186 122.466 121.223 0.095 0.000 2.042 147 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 147 L C 2.152 179.110 176.870 0.147 0.000 1.076 147 L CA 1.831 56.751 54.840 0.135 0.000 0.749 147 L CB -0.462 41.730 42.059 0.221 0.000 0.893 147 L HN 0.159 nan 8.230 nan 0.000 0.432 148 R N -0.593 119.977 120.500 0.116 0.000 2.120 148 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 148 R C 2.133 178.444 176.300 0.018 0.000 1.123 148 R CA 1.141 57.260 56.100 0.033 0.000 0.975 148 R CB -0.529 29.690 30.300 -0.134 0.000 0.866 148 R HN 0.547 nan 8.270 nan 0.000 0.446 149 A N 0.974 123.800 122.820 0.011 0.000 1.970 149 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 149 A C 1.869 179.463 177.584 0.016 0.000 1.170 149 A CA 0.713 52.752 52.037 0.003 0.000 0.645 149 A CB -0.056 18.939 19.000 -0.008 0.000 0.816 149 A HN 0.183 nan 8.150 nan 0.000 0.447 150 R N -0.640 119.878 120.500 0.029 0.000 2.276 150 R HA 0.142 4.482 4.340 -0.001 0.000 0.196 150 R C -0.337 175.987 176.300 0.039 0.000 0.961 150 R CA 0.002 56.122 56.100 0.033 0.000 1.024 150 R CB 0.078 30.400 30.300 0.036 0.000 0.940 150 R HN 0.258 nan 8.270 nan 0.000 0.480 151 V N 3.018 122.962 119.914 0.049 0.000 2.397 151 V HA 0.004 4.124 4.120 -0.001 0.000 0.262 151 V C 0.935 177.051 176.094 0.035 0.000 1.047 151 V CA 0.488 62.816 62.300 0.047 0.000 1.003 151 V CB 0.983 32.855 31.823 0.082 0.000 1.037 151 V HN 0.133 nan 8.190 nan 0.000 0.480 152 K N 4.833 125.249 120.400 0.026 0.000 2.323 152 K HA 0.170 4.490 4.320 -0.001 0.000 0.197 152 K C 0.690 177.300 176.600 0.017 0.000 1.043 152 K CA 0.468 56.767 56.287 0.020 0.000 0.997 152 K CB 0.324 32.836 32.500 0.020 0.000 0.807 152 K HN 0.807 nan 8.250 nan 0.000 0.497 153 R N -1.438 119.071 120.500 0.016 0.000 2.634 153 R HA 0.398 4.737 4.340 -0.001 0.000 0.263 153 R C -1.417 174.889 176.300 0.011 0.000 1.060 153 R CA -0.696 55.412 56.100 0.012 0.000 0.898 153 R CB 1.127 31.431 30.300 0.007 0.000 1.253 153 R HN -0.251 nan 8.270 nan 0.000 0.461 154 V N 4.021 123.943 119.914 0.012 0.000 2.289 154 V HA 0.333 4.452 4.120 -0.001 0.000 0.272 154 V C -0.079 176.015 176.094 0.000 0.000 1.026 154 V CA -0.586 61.720 62.300 0.010 0.000 0.807 154 V CB 0.874 32.713 31.823 0.028 0.000 1.044 154 V HN 0.539 nan 8.190 nan 0.000 0.443 155 L N 5.319 126.537 121.223 -0.009 0.000 2.387 155 L HA 0.635 4.974 4.340 -0.001 0.000 0.266 155 L C -2.429 174.427 176.870 -0.023 0.000 1.059 155 L CA -2.018 52.812 54.840 -0.015 0.000 0.801 155 L CB 1.491 43.541 42.059 -0.015 0.000 1.223 155 L HN 0.319 nan 8.230 nan 0.000 0.456 156 P HA 0.494 nan 4.420 nan 0.000 0.284 156 P C -1.062 176.227 177.300 -0.019 0.000 1.258 156 P CA -0.348 62.724 63.100 -0.046 0.000 0.824 156 P CB 1.542 33.197 31.700 -0.075 0.000 1.038 157 I N 0.824 121.403 120.570 0.014 0.000 3.004 157 I HA 0.455 4.625 4.170 -0.001 0.000 0.305 157 I C -1.886 174.318 176.117 0.146 0.000 1.312 157 I CA -0.644 60.681 61.300 0.042 0.000 0.992 157 I CB 2.611 40.611 38.000 -0.001 0.000 1.282 157 I HN 0.198 nan 8.210 nan 0.000 0.449 158 D N 4.840 125.295 120.400 0.092 0.000 2.386 158 D HA 0.214 4.853 4.640 -0.001 0.000 0.247 158 D C 0.644 176.917 176.300 -0.046 0.000 1.336 158 D CA -0.337 53.711 54.000 0.080 0.000 0.976 158 D CB 1.828 42.740 40.800 0.187 0.000 1.257 158 D HN 0.349 nan 8.370 nan 0.000 0.570 159 V N 2.079 121.888 119.914 -0.175 0.000 2.594 159 V HA -0.152 3.968 4.120 -0.001 0.000 0.253 159 V C 1.703 177.780 176.094 -0.028 0.000 1.069 159 V CA 1.159 63.360 62.300 -0.165 0.000 1.082 159 V CB -0.802 30.851 31.823 -0.283 0.000 0.680 159 V HN 0.537 nan 8.190 nan 0.000 0.469 160 H N 0.072 119.194 119.070 0.087 0.000 2.563 160 H HA 0.196 4.752 4.556 -0.001 0.000 0.272 160 H C 0.782 176.154 175.328 0.073 0.000 1.005 160 H CA 0.545 56.684 56.048 0.151 0.000 1.171 160 H CB 0.017 29.805 29.762 0.043 0.000 1.351 160 H HN 0.543 nan 8.280 nan 0.000 0.602 161 Q N 0.293 120.083 119.800 -0.016 0.000 2.222 161 Q HA 0.150 4.489 4.340 -0.001 0.000 0.252 161 Q C -1.641 173.960 176.000 -0.665 0.000 0.926 161 Q CA -2.007 53.665 55.803 -0.219 0.000 0.899 161 Q CB 1.313 29.998 28.738 -0.089 0.000 1.250 161 Q HN 0.062 nan 8.270 nan 0.000 0.441 162 P HA -0.132 nan 4.420 nan 0.000 0.218 162 P C -0.290 176.846 177.300 -0.275 0.000 1.148 162 P CA 1.446 64.207 63.100 -0.566 0.000 0.822 162 P CB 0.405 31.965 31.700 -0.235 0.000 0.784 163 Q N -1.395 118.295 119.800 -0.184 0.000 2.607 163 Q HA 0.189 4.529 4.340 -0.001 0.000 0.247 163 Q C -2.019 173.936 176.000 -0.075 0.000 1.033 163 Q CA -1.773 53.976 55.803 -0.090 0.000 0.769 163 Q CB 1.216 29.919 28.738 -0.059 0.000 1.169 163 Q HN 0.100 nan 8.270 nan 0.000 0.508 164 P HA -0.201 nan 4.420 nan 0.000 0.217 164 P C 0.733 178.022 177.300 -0.018 0.000 1.148 164 P CA 1.271 64.350 63.100 -0.035 0.000 0.828 164 P CB 0.348 32.036 31.700 -0.021 0.000 0.783 165 L N -3.190 118.021 121.223 -0.020 0.000 2.375 165 L HA 0.273 4.612 4.340 -0.001 0.000 0.215 165 L C 1.210 178.071 176.870 -0.014 0.000 1.108 165 L CA 0.437 55.267 54.840 -0.015 0.000 0.830 165 L CB -0.700 41.349 42.059 -0.015 0.000 0.959 165 L HN 0.111 nan 8.230 nan 0.000 0.457 166 G N -0.383 108.406 108.800 -0.018 0.000 2.462 166 G HA2 0.097 4.056 3.960 -0.001 0.000 0.685 166 G HA3 0.097 4.056 3.960 -0.001 0.000 0.685 166 G C -0.815 174.075 174.900 -0.017 0.000 1.295 166 G CA -0.587 44.503 45.100 -0.017 0.000 0.941 166 G HN 0.260 nan 8.290 nan 0.000 0.554 167 A N -0.521 122.290 122.820 -0.015 0.000 2.354 167 A HA 0.814 5.133 4.320 -0.001 0.000 0.269 167 A C 1.654 179.232 177.584 -0.010 0.000 1.109 167 A CA 1.278 53.307 52.037 -0.013 0.000 0.800 167 A CB 0.424 19.417 19.000 -0.012 0.000 1.045 167 A HN 2.866 nan 8.150 nan 0.000 0.489 168 G N 1.386 110.181 108.800 -0.008 0.000 2.371 168 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.299 168 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.299 168 G C 0.369 175.266 174.900 -0.006 0.000 1.014 168 G CA 0.684 45.780 45.100 -0.006 0.000 1.097 168 G HN 1.413 nan 8.290 nan 0.000 0.512 169 S N 0.411 116.107 115.700 -0.007 0.000 2.584 169 S HA 0.605 5.075 4.470 -0.001 0.000 0.273 169 S C 0.523 175.121 174.600 -0.004 0.000 1.311 169 S CA -0.676 57.520 58.200 -0.006 0.000 1.034 169 S CB 1.107 64.302 63.200 -0.008 0.000 0.939 169 S HN 0.285 nan 8.310 nan 0.000 0.513 170 P HA -0.003 nan 4.420 nan 0.000 0.218 170 P C 0.251 177.553 177.300 0.002 0.000 1.149 170 P CA 0.533 63.633 63.100 -0.000 0.000 0.817 170 P CB -0.366 31.334 31.700 -0.000 0.000 0.785 171 A N 2.173 124.993 122.820 -0.000 0.000 2.573 171 A HA 0.158 4.477 4.320 -0.001 0.000 0.250 171 A C -2.048 175.540 177.584 0.005 0.000 1.049 171 A CA -0.619 51.418 52.037 0.001 0.000 0.767 171 A CB -1.234 17.763 19.000 -0.005 0.000 0.965 171 A HN 0.157 nan 8.150 nan 0.000 0.514 172 P HA 0.243 nan 4.420 nan 0.000 0.261 172 P C -0.779 176.532 177.300 0.017 0.000 1.203 172 P CA 0.598 63.709 63.100 0.017 0.000 0.767 172 P CB 0.262 31.978 31.700 0.027 0.000 0.785 173 L N 5.600 126.832 121.223 0.014 0.000 2.354 173 L HA 0.610 4.950 4.340 -0.001 0.000 0.269 173 L C -1.643 175.236 176.870 0.015 0.000 1.005 173 L CA -2.070 52.778 54.840 0.013 0.000 0.819 173 L CB 1.650 43.712 42.059 0.006 0.000 1.311 173 L HN 0.268 nan 8.230 nan 0.000 0.423 174 P HA 0.381 nan 4.420 nan 0.000 0.281 174 P C -0.838 176.480 177.300 0.030 0.000 1.249 174 P CA -0.462 62.648 63.100 0.016 0.000 0.810 174 P CB 1.427 33.133 31.700 0.011 0.000 1.008 175 A N 1.560 124.396 122.820 0.027 0.000 2.366 175 A HA 0.123 4.442 4.320 -0.001 0.000 0.249 175 A C 0.976 178.602 177.584 0.070 0.000 1.084 175 A CA -0.207 51.853 52.037 0.039 0.000 0.794 175 A CB -0.052 18.953 19.000 0.008 0.000 1.034 175 A HN 0.582 nan 8.150 nan 0.000 0.491 176 D N -0.107 120.365 120.400 0.120 0.000 2.249 176 D HA 0.306 4.946 4.640 -0.001 0.000 0.205 176 D C 0.586 177.011 176.300 0.208 0.000 0.962 176 D CA 1.804 55.927 54.000 0.205 0.000 0.860 176 D CB 0.228 41.241 40.800 0.356 0.000 0.955 176 D HN 0.730 nan 8.370 nan 0.000 0.505 177 A N -0.188 122.668 122.820 0.061 0.000 2.606 177 A HA 0.674 4.994 4.320 -0.001 0.000 0.293 177 A C -1.623 175.897 177.584 -0.105 0.000 1.082 177 A CA -0.607 51.425 52.037 -0.007 0.000 0.685 177 A CB 1.144 20.069 19.000 -0.125 0.000 1.284 177 A HN 0.035 nan 8.150 nan 0.000 0.408 178 L N 0.885 122.078 121.223 -0.051 0.000 2.381 178 L HA 0.763 5.103 4.340 -0.001 0.000 0.268 178 L C -0.953 175.863 176.870 -0.090 0.000 0.997 178 L CA -1.067 53.729 54.840 -0.074 0.000 0.818 178 L CB 2.114 44.158 42.059 -0.026 0.000 1.310 178 L HN 0.475 nan 8.230 nan 0.000 0.416 179 V N 1.068 120.915 119.914 -0.112 0.000 2.735 179 V HA 0.709 4.829 4.120 -0.001 0.000 0.310 179 V C -0.517 175.506 176.094 -0.119 0.000 1.061 179 V CA -0.461 61.772 62.300 -0.112 0.000 0.913 179 V CB 2.082 33.837 31.823 -0.114 0.000 1.005 179 V HN 0.770 nan 8.190 nan 0.000 0.428 180 S N 2.415 118.040 115.700 -0.125 0.000 2.605 180 S HA 0.761 5.230 4.470 -0.001 0.000 0.279 180 S C -1.050 173.468 174.600 -0.137 0.000 1.166 180 S CA 0.167 58.297 58.200 -0.118 0.000 0.975 180 S CB 1.194 64.331 63.200 -0.104 0.000 1.111 180 S HN 1.403 nan 8.310 nan 0.000 0.465 181 A N 3.083 125.837 122.820 -0.109 0.000 2.356 181 A HA 0.815 5.134 4.320 -0.001 0.000 0.310 181 A C -0.119 177.487 177.584 0.036 0.000 1.075 181 A CA -0.605 51.340 52.037 -0.155 0.000 0.746 181 A CB -0.026 18.945 19.000 -0.047 0.000 1.221 181 A HN 1.509 nan 8.150 nan 0.000 0.443 182 F N 0.363 120.321 119.950 0.014 0.000 3.090 182 F HA -0.309 4.218 4.527 -0.001 0.000 0.282 182 F C 1.417 177.227 175.800 0.016 0.000 0.923 182 F CA 0.806 58.822 58.000 0.026 0.000 0.977 182 F CB -1.660 37.380 39.000 0.066 0.000 0.954 182 F HN 0.731 nan 8.300 nan 0.000 0.695 183 C N -0.203 119.170 119.300 0.121 0.000 3.434 183 C HA 0.204 4.663 4.460 -0.001 0.000 0.227 183 C C 2.599 177.635 174.990 0.077 0.000 2.110 183 C CA 0.773 59.820 59.018 0.048 0.000 1.357 183 C CB -1.040 26.679 27.740 -0.036 0.000 1.454 183 C HN 0.486 nan 8.230 nan 0.000 0.755 184 L N 2.308 123.560 121.223 0.048 0.000 2.017 184 L HA -0.243 4.097 4.340 -0.001 0.000 0.234 184 L C 2.720 179.800 176.870 0.349 0.000 1.097 184 L CA 2.725 57.603 54.840 0.063 0.000 0.816 184 L CB -1.312 40.638 42.059 -0.181 0.000 0.914 184 L HN 0.664 nan 8.230 nan 0.000 0.444 185 E N 0.853 121.400 120.200 0.578 0.000 2.463 185 E HA -0.175 4.175 4.350 -0.001 0.000 0.201 185 E C 1.559 178.346 176.600 0.312 0.000 1.045 185 E CA 1.331 58.006 56.400 0.458 0.000 0.872 185 E CB -0.001 29.858 29.700 0.264 0.000 0.797 185 E HN 0.529 nan 8.360 nan 0.000 0.538 186 A N 0.981 123.976 122.820 0.292 0.000 2.348 186 A HA 0.234 4.554 4.320 -0.001 0.000 0.224 186 A C 1.725 179.535 177.584 0.377 0.000 1.227 186 A CA 0.409 52.640 52.037 0.323 0.000 0.885 186 A CB 0.323 19.481 19.000 0.263 0.000 0.933 186 A HN 0.272 nan 8.150 nan 0.000 0.506 187 V N -4.185 115.895 119.914 0.277 0.000 3.330 187 V HA 0.389 4.509 4.120 -0.001 0.000 0.309 187 V C 0.025 176.332 176.094 0.355 0.000 1.481 187 V CA 0.089 62.546 62.300 0.263 0.000 1.068 187 V CB -0.004 31.809 31.823 -0.017 0.000 0.935 187 V HN 0.103 nan 8.190 nan 0.000 0.453 188 S N 2.388 118.282 115.700 0.323 0.000 2.451 188 S HA 0.614 5.084 4.470 -0.001 0.000 0.301 188 S C -1.905 172.806 174.600 0.184 0.000 1.116 188 S CA -0.651 57.732 58.200 0.304 0.000 1.093 188 S CB 2.091 65.517 63.200 0.376 0.000 1.017 188 S HN 0.271 nan 8.310 nan 0.000 0.482 189 P HA -0.019 nan 4.420 nan 0.000 0.213 189 P C -0.064 177.278 177.300 0.070 0.000 1.170 189 P CA 1.059 64.195 63.100 0.061 0.000 0.889 189 P CB 0.061 31.763 31.700 0.003 0.000 0.782 190 D N -1.391 119.049 120.400 0.066 0.000 2.414 190 D HA 0.112 4.752 4.640 -0.001 0.000 0.241 190 D C 0.890 177.249 176.300 0.098 0.000 1.008 190 D CA -0.765 53.273 54.000 0.064 0.000 1.001 190 D CB 1.600 42.425 40.800 0.041 0.000 1.277 190 D HN -0.124 nan 8.370 nan 0.000 0.538 191 L N 0.792 122.057 121.223 0.071 0.000 2.131 191 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 191 L C 2.305 179.259 176.870 0.140 0.000 1.092 191 L CA 1.848 56.740 54.840 0.086 0.000 0.759 191 L CB -0.378 41.690 42.059 0.015 0.000 0.903 191 L HN 0.626 nan 8.230 nan 0.000 0.435 192 A N -1.597 121.277 122.820 0.091 0.000 1.969 192 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 192 A C 2.477 180.113 177.584 0.087 0.000 1.169 192 A CA 1.710 53.793 52.037 0.076 0.000 0.635 192 A CB -0.788 18.239 19.000 0.044 0.000 0.810 192 A HN 0.493 nan 8.150 nan 0.000 0.445 193 S N -1.554 114.210 115.700 0.107 0.000 2.368 193 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 193 S C 1.697 176.400 174.600 0.171 0.000 1.029 193 S CA 1.335 59.605 58.200 0.116 0.000 0.988 193 S CB -0.500 62.752 63.200 0.087 0.000 0.838 193 S HN 0.595 nan 8.310 nan 0.000 0.462 194 F N 2.432 122.420 119.950 0.064 0.000 2.091 194 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 194 F C 2.449 178.250 175.800 0.001 0.000 1.103 194 F CA 2.388 60.418 58.000 0.050 0.000 1.228 194 F CB -0.811 38.213 39.000 0.040 0.000 0.984 194 F HN 0.264 nan 8.300 nan 0.000 0.477 195 Q N 0.536 120.410 119.800 0.124 0.000 2.084 195 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 195 Q C 2.322 178.236 176.000 -0.144 0.000 0.978 195 Q CA 1.984 57.787 55.803 -0.000 0.000 0.844 195 Q CB -0.370 28.415 28.738 0.078 0.000 0.898 195 Q HN 0.376 nan 8.270 nan 0.000 0.426 196 R N -0.663 119.750 120.500 -0.144 0.000 2.092 196 R HA 0.040 4.379 4.340 -0.001 0.000 0.231 196 R C 2.079 177.995 176.300 -0.640 0.000 1.119 196 R CA 1.238 57.149 56.100 -0.315 0.000 0.970 196 R CB -0.498 29.700 30.300 -0.170 0.000 0.864 196 R HN 0.383 nan 8.270 nan 0.000 0.440 197 A N 0.548 123.147 122.820 -0.368 0.000 1.877 197 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 197 A C 1.948 179.325 177.584 -0.345 0.000 1.186 197 A CA 1.384 53.224 52.037 -0.328 0.000 0.620 197 A CB -0.717 18.125 19.000 -0.264 0.000 0.822 197 A HN 0.339 nan 8.150 nan 0.000 0.443 198 L N 0.145 121.129 121.223 -0.398 0.000 2.187 198 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 198 L C 1.488 178.272 176.870 -0.143 0.000 1.100 198 L CA 2.265 56.926 54.840 -0.299 0.000 0.765 198 L CB -0.648 41.198 42.059 -0.355 0.000 0.904 198 L HN 0.385 nan 8.230 nan 0.000 0.437 199 D N -1.623 118.657 120.400 -0.200 0.000 2.194 199 D HA -0.141 4.498 4.640 -0.001 0.000 0.204 199 D C 1.824 178.107 176.300 -0.028 0.000 0.964 199 D CA 1.242 55.173 54.000 -0.115 0.000 0.846 199 D CB 0.026 40.736 40.800 -0.150 0.000 0.962 199 D HN 0.615 nan 8.370 nan 0.000 0.490 200 H N 0.797 119.842 119.070 -0.041 0.000 2.357 200 H HA -0.027 4.529 4.556 -0.001 0.000 0.301 200 H C 2.462 177.766 175.328 -0.040 0.000 1.082 200 H CA 0.880 56.904 56.048 -0.039 0.000 1.342 200 H CB 0.141 29.875 29.762 -0.047 0.000 1.389 200 H HN 0.216 nan 8.280 nan 0.000 0.511 201 I N -1.358 119.250 120.570 0.063 0.000 2.500 201 I HA -0.085 4.084 4.170 -0.001 0.000 0.252 201 I C 1.687 177.829 176.117 0.041 0.000 1.142 201 I CA 1.133 62.447 61.300 0.024 0.000 1.451 201 I CB -0.420 37.566 38.000 -0.022 0.000 1.093 201 I HN -0.027 nan 8.210 nan 0.000 0.430 202 T N 0.886 115.475 114.554 0.059 0.000 2.946 202 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 202 T C 1.763 176.466 174.700 0.005 0.000 1.104 202 T CA 1.924 64.065 62.100 0.068 0.000 1.114 202 T CB -0.517 68.375 68.868 0.041 0.000 0.867 202 T HN 0.466 nan 8.240 nan 0.000 0.513 203 T N 1.849 116.414 114.554 0.019 0.000 2.915 203 T HA 0.108 4.457 4.350 -0.001 0.000 0.269 203 T C 1.726 176.428 174.700 0.003 0.000 1.071 203 T CA 0.692 62.797 62.100 0.009 0.000 1.132 203 T CB -0.219 68.666 68.868 0.029 0.000 0.878 203 T HN 0.370 nan 8.240 nan 0.000 0.479 204 L N 0.086 121.315 121.223 0.010 0.000 2.270 204 L HA 0.260 4.599 4.340 -0.001 0.000 0.210 204 L C 0.744 177.620 176.870 0.010 0.000 1.104 204 L CA -0.069 54.775 54.840 0.006 0.000 0.804 204 L CB -0.311 41.750 42.059 0.003 0.000 0.937 204 L HN 0.186 nan 8.230 nan 0.000 0.450 205 L N 1.831 123.063 121.223 0.016 0.000 2.331 205 L HA 0.225 4.564 4.340 -0.001 0.000 0.278 205 L C 0.788 177.658 176.870 -0.001 0.000 1.106 205 L CA -0.196 54.658 54.840 0.023 0.000 0.824 205 L CB 0.649 42.743 42.059 0.058 0.000 1.142 205 L HN 0.193 nan 8.230 nan 0.000 0.443 206 R N 4.595 125.102 120.500 0.012 0.000 2.738 206 R HA 0.402 4.742 4.340 -0.001 0.000 0.268 206 R C -2.405 173.878 176.300 -0.028 0.000 1.062 206 R CA -1.381 54.719 56.100 -0.001 0.000 1.158 206 R CB -0.626 29.688 30.300 0.023 0.000 1.046 206 R HN 0.426 nan 8.270 nan 0.000 0.493 207 P HA 0.062 nan 4.420 nan 0.000 0.268 207 P C 0.368 177.634 177.300 -0.056 0.000 1.205 207 P CA 1.085 64.144 63.100 -0.068 0.000 0.771 207 P CB 1.034 32.701 31.700 -0.056 0.000 0.858 208 G N 1.685 110.431 108.800 -0.089 0.000 2.253 208 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.251 208 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.251 208 G C 0.711 175.517 174.900 -0.156 0.000 0.998 208 G CA -0.081 44.962 45.100 -0.095 0.000 0.621 208 G HN 0.889 nan 8.290 nan 0.000 0.524 209 G N -0.251 108.497 108.800 -0.087 0.000 2.664 209 G HA2 0.457 4.416 3.960 -0.001 0.000 0.242 209 G HA3 0.457 4.416 3.960 -0.001 0.000 0.242 209 G C -0.253 174.570 174.900 -0.128 0.000 1.225 209 G CA -0.040 45.042 45.100 -0.030 0.000 0.849 209 G HN 0.503 nan 8.290 nan 0.000 0.581 210 H N -0.505 118.688 119.070 0.204 0.000 2.457 210 H HA 0.401 4.956 4.556 -0.001 0.000 0.335 210 H C -0.806 174.620 175.328 0.163 0.000 1.115 210 H CA -0.512 55.684 56.048 0.247 0.000 1.219 210 H CB 2.206 32.141 29.762 0.288 0.000 1.471 210 H HN 0.284 nan 8.280 nan 0.000 0.491 211 L N 4.115 125.493 121.223 0.257 0.000 2.325 211 L HA 0.350 4.690 4.340 -0.001 0.000 0.281 211 L C -1.380 175.479 176.870 -0.018 0.000 1.004 211 L CA -0.419 54.454 54.840 0.055 0.000 0.823 211 L CB 0.924 42.913 42.059 -0.118 0.000 1.236 211 L HN 0.463 nan 8.230 nan 0.000 0.415 212 L N 6.429 127.593 121.223 -0.099 0.000 2.295 212 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 212 L C -1.051 175.691 176.870 -0.213 0.000 1.018 212 L CA -0.638 54.078 54.840 -0.208 0.000 0.841 212 L CB 1.576 43.533 42.059 -0.170 0.000 1.218 212 L HN 0.509 nan 8.230 nan 0.000 0.424 213 L N 5.228 126.273 121.223 -0.296 0.000 2.333 213 L HA 0.628 4.967 4.340 -0.001 0.000 0.280 213 L C -0.578 176.130 176.870 -0.270 0.000 1.004 213 L CA 0.011 54.730 54.840 -0.202 0.000 0.820 213 L CB 1.541 43.551 42.059 -0.082 0.000 1.247 213 L HN 0.373 nan 8.230 nan 0.000 0.416 214 I N 3.818 124.178 120.570 -0.350 0.000 2.648 214 I HA 0.886 5.055 4.170 -0.001 0.000 0.304 214 I C 0.399 175.874 176.117 -1.069 0.000 1.009 214 I CA -0.560 60.377 61.300 -0.605 0.000 1.114 214 I CB 2.069 39.839 38.000 -0.383 0.000 1.293 214 I HN 0.740 nan 8.210 nan 0.000 0.449 215 G N 2.407 110.257 108.800 -1.584 0.000 2.495 215 G HA2 0.646 4.606 3.960 -0.001 0.000 0.294 215 G HA3 0.646 4.606 3.960 -0.001 0.000 0.294 215 G C -2.004 172.585 174.900 -0.518 0.000 1.397 215 G CA -0.470 43.923 45.100 -1.179 0.000 0.790 215 G HN 0.760 nan 8.290 nan 0.000 0.486 216 A N -0.519 122.409 122.820 0.181 0.000 2.303 216 A HA 0.830 5.149 4.320 -0.001 0.000 0.317 216 A C -0.434 177.343 177.584 0.323 0.000 1.149 216 A CA -0.435 51.801 52.037 0.332 0.000 0.822 216 A CB 0.761 19.946 19.000 0.309 0.000 1.131 216 A HN 0.711 nan 8.150 nan 0.000 0.493 217 L N 1.448 122.818 121.223 0.246 0.000 2.313 217 L HA 0.389 4.728 4.340 -0.001 0.000 0.283 217 L C -0.095 176.815 176.870 0.068 0.000 1.013 217 L CA -0.418 54.526 54.840 0.173 0.000 0.816 217 L CB 1.325 43.487 42.059 0.172 0.000 1.236 217 L HN 0.994 nan 8.230 nan 0.000 0.419 218 E N 1.261 121.479 120.200 0.029 0.000 2.230 218 E HA -0.256 4.094 4.350 -0.001 0.000 0.206 218 E C -0.316 176.286 176.600 0.003 0.000 1.309 218 E CA 0.564 56.968 56.400 0.006 0.000 0.697 218 E CB -0.840 28.857 29.700 -0.005 0.000 1.146 218 E HN 0.611 nan 8.360 nan 0.000 0.363 219 E N 0.248 120.457 120.200 0.015 0.000 2.227 219 E HA 0.452 4.801 4.350 -0.001 0.000 0.268 219 E C 0.502 177.117 176.600 0.025 0.000 0.907 219 E CA 0.127 56.516 56.400 -0.020 0.000 0.786 219 E CB 1.208 30.899 29.700 -0.016 0.000 1.191 219 E HN 0.133 nan 8.360 nan 0.000 0.411 220 S N 3.317 119.024 115.700 0.010 0.000 2.593 220 S HA 0.240 4.709 4.470 -0.001 0.000 0.235 220 S C -0.056 174.702 174.600 0.264 0.000 1.059 220 S CA -0.675 57.617 58.200 0.153 0.000 0.953 220 S CB 0.150 63.494 63.200 0.240 0.000 0.897 220 S HN 0.621 nan 8.310 nan 0.000 0.507 221 W N 0.536 121.904 121.300 0.114 0.000 3.146 221 W HA 0.685 5.345 4.660 -0.001 0.000 0.319 221 W C -2.137 174.493 176.519 0.184 0.000 1.258 221 W CA -1.685 55.720 57.345 0.099 0.000 1.189 221 W CB 0.217 29.684 29.460 0.011 0.000 1.412 221 W HN 0.188 nan 8.180 nan 0.000 0.567 222 Y N 0.025 120.449 120.300 0.206 0.000 2.552 222 Y HA 0.729 5.279 4.550 -0.001 0.000 0.337 222 Y C -1.802 174.252 175.900 0.256 0.000 1.094 222 Y CA -1.808 56.349 58.100 0.095 0.000 1.028 222 Y CB 1.126 39.598 38.460 0.021 0.000 1.321 222 Y HN 0.378 nan 8.280 nan 0.000 0.456 223 L N 3.676 125.040 121.223 0.235 0.000 2.275 223 L HA 0.751 5.090 4.340 -0.001 0.000 0.288 223 L C 0.225 177.171 176.870 0.126 0.000 1.046 223 L CA -1.025 53.881 54.840 0.110 0.000 0.805 223 L CB 1.802 43.957 42.059 0.159 0.000 1.193 223 L HN 0.968 nan 8.230 nan 0.000 0.426 224 A N 2.951 125.757 122.820 -0.023 0.000 3.290 224 A HA 0.620 4.940 4.320 -0.001 0.000 0.297 224 A C 0.956 178.454 177.584 -0.143 0.000 1.285 224 A CA 0.237 52.199 52.037 -0.126 0.000 1.060 224 A CB -0.315 18.438 19.000 -0.413 0.000 1.114 224 A HN 1.057 nan 8.150 nan 0.000 0.601 225 G N 0.589 109.357 108.800 -0.052 0.000 3.127 225 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.280 225 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.280 225 G C 0.928 175.807 174.900 -0.034 0.000 1.491 225 G CA 0.668 45.743 45.100 -0.042 0.000 1.029 225 G HN 0.480 nan 8.290 nan 0.000 0.582 226 E N 1.081 121.256 120.200 -0.042 0.000 2.057 226 E HA 0.464 4.814 4.350 -0.001 0.000 0.190 226 E C 1.791 178.362 176.600 -0.048 0.000 0.969 226 E CA 0.348 56.727 56.400 -0.035 0.000 0.812 226 E CB -0.071 29.614 29.700 -0.024 0.000 0.777 226 E HN 0.919 nan 8.360 nan 0.000 0.455 227 A N 1.883 124.669 122.820 -0.057 0.000 2.546 227 A HA 0.049 4.369 4.320 -0.001 0.000 0.243 227 A C 0.157 177.670 177.584 -0.119 0.000 1.063 227 A CA 0.417 52.407 52.037 -0.078 0.000 0.757 227 A CB -0.033 18.932 19.000 -0.058 0.000 0.991 227 A HN 0.153 nan 8.150 nan 0.000 0.503 228 R N 2.817 123.240 120.500 -0.129 0.000 2.320 228 R HA 0.553 4.892 4.340 -0.001 0.000 0.319 228 R C -1.586 174.604 176.300 -0.183 0.000 0.969 228 R CA -0.452 55.570 56.100 -0.130 0.000 0.857 228 R CB 0.311 30.552 30.300 -0.098 0.000 1.160 228 R HN 0.587 nan 8.270 nan 0.000 0.491 229 L N 2.242 123.255 121.223 -0.351 0.000 2.360 229 L HA 0.449 4.789 4.340 -0.001 0.000 0.271 229 L C 0.598 177.409 176.870 -0.097 0.000 1.057 229 L CA -0.451 54.183 54.840 -0.344 0.000 0.803 229 L CB 1.897 43.566 42.059 -0.651 0.000 1.207 229 L HN 0.506 nan 8.230 nan 0.000 0.445 230 T N 1.691 116.242 114.554 -0.006 0.000 2.832 230 T HA 0.537 4.887 4.350 -0.001 0.000 0.296 230 T C -0.469 174.341 174.700 0.183 0.000 0.968 230 T CA -0.215 61.950 62.100 0.108 0.000 1.107 230 T CB 0.450 69.363 68.868 0.075 0.000 0.916 230 T HN 0.282 nan 8.240 nan 0.000 0.517 231 V N 4.746 124.789 119.914 0.215 0.000 2.604 231 V HA 0.455 4.575 4.120 -0.001 0.000 0.305 231 V C 0.024 176.213 176.094 0.158 0.000 1.043 231 V CA -0.975 61.460 62.300 0.225 0.000 0.888 231 V CB 1.991 33.963 31.823 0.249 0.000 0.995 231 V HN 0.647 nan 8.190 nan 0.000 0.429 232 V N 7.287 127.287 119.914 0.142 0.000 2.408 232 V HA 0.430 4.549 4.120 -0.001 0.000 0.267 232 V C -2.239 173.881 176.094 0.042 0.000 1.047 232 V CA -1.747 60.605 62.300 0.087 0.000 0.937 232 V CB 1.490 33.364 31.823 0.086 0.000 0.999 232 V HN 0.817 nan 8.190 nan 0.000 0.472 233 P HA 0.297 nan 4.420 nan 0.000 0.271 233 P C -0.964 176.295 177.300 -0.069 0.000 1.216 233 P CA 0.151 63.250 63.100 -0.002 0.000 0.771 233 P CB 1.001 32.706 31.700 0.009 0.000 0.864 234 V N 0.109 119.959 119.914 -0.107 0.000 3.040 234 V HA 0.867 4.986 4.120 -0.001 0.000 0.312 234 V C -0.293 175.702 176.094 -0.166 0.000 1.115 234 V CA -0.961 61.208 62.300 -0.218 0.000 0.998 234 V CB 1.965 33.519 31.823 -0.448 0.000 1.042 234 V HN 0.565 nan 8.190 nan 0.000 0.433 235 S N 0.186 115.768 115.700 -0.198 0.000 2.664 235 S HA 0.506 4.976 4.470 -0.001 0.000 0.304 235 S C 0.739 175.201 174.600 -0.231 0.000 1.099 235 S CA 0.099 58.206 58.200 -0.155 0.000 1.003 235 S CB 1.898 65.034 63.200 -0.107 0.000 1.092 235 S HN 1.024 nan 8.310 nan 0.000 0.525 236 E N 0.869 120.967 120.200 -0.171 0.000 2.049 236 E HA -0.249 4.100 4.350 -0.001 0.000 0.198 236 E C 1.561 178.049 176.600 -0.186 0.000 1.007 236 E CA 1.804 58.087 56.400 -0.194 0.000 0.809 236 E CB -0.250 29.408 29.700 -0.070 0.000 0.749 236 E HN 0.816 nan 8.360 nan 0.000 0.450 237 E N 0.080 120.207 120.200 -0.123 0.000 2.118 237 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 237 E C 2.094 178.625 176.600 -0.116 0.000 0.992 237 E CA 1.340 57.682 56.400 -0.097 0.000 0.804 237 E CB -0.052 29.607 29.700 -0.067 0.000 0.741 237 E HN 0.403 nan 8.360 nan 0.000 0.458 238 E N 0.161 120.271 120.200 -0.150 0.000 2.152 238 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 238 E C 2.154 178.644 176.600 -0.183 0.000 0.983 238 E CA 0.671 56.979 56.400 -0.154 0.000 0.818 238 E CB 0.195 29.786 29.700 -0.181 0.000 0.758 238 E HN 0.066 nan 8.360 nan 0.000 0.467 239 V N 1.272 121.008 119.914 -0.296 0.000 2.379 239 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 239 V C 2.437 178.430 176.094 -0.167 0.000 1.044 239 V CA 1.649 63.759 62.300 -0.318 0.000 1.036 239 V CB -0.436 30.933 31.823 -0.757 0.000 0.664 239 V HN 0.207 nan 8.190 nan 0.000 0.453 240 R N 0.092 120.496 120.500 -0.160 0.000 2.081 240 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 240 R C 2.272 178.542 176.300 -0.050 0.000 1.131 240 R CA 1.973 58.018 56.100 -0.093 0.000 0.960 240 R CB -0.199 30.055 30.300 -0.077 0.000 0.856 240 R HN 0.608 nan 8.270 nan 0.000 0.436 241 E N -0.061 120.110 120.200 -0.049 0.000 2.038 241 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 241 E C 1.968 178.575 176.600 0.011 0.000 1.000 241 E CA 1.439 57.827 56.400 -0.020 0.000 0.803 241 E CB -0.163 29.521 29.700 -0.026 0.000 0.750 241 E HN 0.477 nan 8.360 nan 0.000 0.448 242 A N 1.013 123.852 122.820 0.032 0.000 1.908 242 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 242 A C 2.189 179.821 177.584 0.080 0.000 1.181 242 A CA 1.167 53.260 52.037 0.093 0.000 0.627 242 A CB -0.673 18.472 19.000 0.241 0.000 0.818 242 A HN 0.141 nan 8.150 nan 0.000 0.445 243 L N -0.670 120.580 121.223 0.046 0.000 1.994 243 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 243 L C 2.514 179.477 176.870 0.154 0.000 1.071 243 L CA 1.283 56.155 54.840 0.053 0.000 0.745 243 L CB -0.609 41.404 42.059 -0.076 0.000 0.892 243 L HN 0.243 nan 8.230 nan 0.000 0.431 244 V N -0.225 119.733 119.914 0.074 0.000 2.594 244 V HA -0.272 3.848 4.120 -0.001 0.000 0.253 244 V C 2.598 178.722 176.094 0.049 0.000 1.069 244 V CA 1.675 64.011 62.300 0.060 0.000 1.082 244 V CB -0.667 31.167 31.823 0.018 0.000 0.680 244 V HN 0.398 nan 8.190 nan 0.000 0.469 245 R N 0.352 120.881 120.500 0.049 0.000 2.115 245 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 245 R C 2.047 178.367 176.300 0.032 0.000 1.111 245 R CA 1.537 57.656 56.100 0.033 0.000 0.976 245 R CB -0.292 30.028 30.300 0.034 0.000 0.870 245 R HN 0.435 nan 8.270 nan 0.000 0.445 246 S N -1.151 114.596 115.700 0.078 0.000 2.605 246 S HA 0.247 4.717 4.470 -0.001 0.000 0.217 246 S C 0.573 175.136 174.600 -0.061 0.000 0.958 246 S CA 0.460 58.695 58.200 0.057 0.000 0.919 246 S CB 1.085 64.383 63.200 0.163 0.000 0.780 246 S HN 0.656 nan 8.310 nan 0.000 0.507 247 G N 0.730 109.495 108.800 -0.058 0.000 2.141 247 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.195 247 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.195 247 G C -0.363 174.369 174.900 -0.280 0.000 1.012 247 G CA -0.548 44.442 45.100 -0.183 0.000 0.696 247 G HN 0.452 nan 8.290 nan 0.000 0.508 248 Y N -0.361 119.906 120.300 -0.055 0.000 2.528 248 Y HA 0.684 5.234 4.550 -0.001 0.000 0.335 248 Y C 0.538 176.391 175.900 -0.078 0.000 1.093 248 Y CA -0.965 57.094 58.100 -0.069 0.000 1.134 248 Y CB 1.630 40.052 38.460 -0.063 0.000 1.253 248 Y HN 0.074 nan 8.280 nan 0.000 0.478 249 K N 1.817 122.263 120.400 0.078 0.000 2.265 249 K HA 0.547 4.866 4.320 -0.001 0.000 0.267 249 K C -1.543 175.022 176.600 -0.058 0.000 0.994 249 K CA -0.547 55.730 56.287 -0.016 0.000 0.860 249 K CB 0.924 33.387 32.500 -0.062 0.000 1.099 249 K HN 0.532 nan 8.250 nan 0.000 0.448 250 V N 6.057 125.927 119.914 -0.074 0.000 2.470 250 V HA 0.105 4.224 4.120 -0.001 0.000 0.276 250 V C 1.232 177.203 176.094 -0.206 0.000 1.040 250 V CA -0.263 61.962 62.300 -0.125 0.000 1.008 250 V CB 0.966 32.740 31.823 -0.083 0.000 0.990 250 V HN 0.806 nan 8.190 nan 0.000 0.477 251 R N 2.225 122.503 120.500 -0.369 0.000 2.175 251 R HA 0.247 4.587 4.340 -0.001 0.000 0.202 251 R C 0.022 176.146 176.300 -0.293 0.000 1.018 251 R CA 0.316 56.081 56.100 -0.558 0.000 1.029 251 R CB 0.151 29.583 30.300 -1.446 0.000 0.959 251 R HN 0.820 nan 8.270 nan 0.000 0.480 252 D N -0.688 119.654 120.400 -0.097 0.000 2.769 252 D HA 0.292 4.931 4.640 -0.001 0.000 0.219 252 D C -1.965 174.413 176.300 0.130 0.000 1.245 252 D CA -0.572 53.502 54.000 0.122 0.000 0.801 252 D CB 1.343 42.373 40.800 0.383 0.000 1.598 252 D HN -0.156 nan 8.370 nan 0.000 0.485 253 L N 3.272 124.591 121.223 0.160 0.000 2.568 253 L HA 0.537 4.877 4.340 -0.001 0.000 0.262 253 L C -1.383 175.644 176.870 0.263 0.000 0.980 253 L CA -0.155 54.790 54.840 0.176 0.000 0.882 253 L CB 1.147 43.255 42.059 0.082 0.000 1.198 253 L HN 0.457 nan 8.230 nan 0.000 0.425 254 R N 2.498 123.246 120.500 0.413 0.000 2.732 254 R HA 0.866 5.205 4.340 -0.001 0.000 0.278 254 R C -0.717 175.938 176.300 0.590 0.000 0.976 254 R CA -0.861 55.518 56.100 0.466 0.000 0.963 254 R CB 2.010 32.601 30.300 0.485 0.000 1.150 254 R HN 0.499 nan 8.270 nan 0.000 0.478 255 T N 1.445 116.290 114.554 0.484 0.000 2.841 255 T HA 0.278 4.627 4.350 -0.001 0.000 0.283 255 T C -1.630 173.175 174.700 0.175 0.000 1.000 255 T CA -0.552 61.755 62.100 0.344 0.000 0.977 255 T CB 0.940 69.915 68.868 0.178 0.000 0.979 255 T HN 0.415 nan 8.240 nan 0.000 0.446 256 Y N 3.400 123.506 120.300 -0.324 0.000 2.341 256 Y HA 0.633 5.183 4.550 -0.001 0.000 0.338 256 Y C -0.939 174.735 175.900 -0.377 0.000 0.965 256 Y CA -1.315 56.351 58.100 -0.722 0.000 1.108 256 Y CB 0.629 38.045 38.460 -1.741 0.000 1.180 256 Y HN 0.563 nan 8.280 nan 0.000 0.458 257 I N 7.627 127.693 120.570 -0.839 0.000 2.304 257 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 257 I C -0.113 175.519 176.117 -0.808 0.000 1.018 257 I CA -0.759 60.194 61.300 -0.578 0.000 1.260 257 I CB 1.086 38.867 38.000 -0.366 0.000 1.390 257 I HN 0.640 nan 8.210 nan 0.000 0.475 258 M N 10.872 130.212 119.600 -0.433 0.000 2.427 258 M HA 0.152 4.632 4.480 -0.001 0.000 0.345 258 M C -2.017 174.121 176.300 -0.270 0.000 1.653 258 M CA -1.339 53.800 55.300 -0.269 0.000 1.138 258 M CB -0.191 32.341 32.600 -0.114 0.000 1.995 258 M HN 0.291 nan 8.290 nan 0.000 0.459 259 P HA 0.116 nan 4.420 nan 0.000 0.274 259 P C -0.281 176.907 177.300 -0.187 0.000 1.260 259 P CA 0.023 63.000 63.100 -0.206 0.000 0.793 259 P CB 0.363 31.972 31.700 -0.151 0.000 1.048 260 A N 0.760 123.539 122.820 -0.069 0.000 1.855 260 A HA -0.212 4.108 4.320 -0.001 0.000 0.215 260 A C 2.184 179.744 177.584 -0.040 0.000 1.191 260 A CA 1.758 53.775 52.037 -0.033 0.000 0.613 260 A CB -2.095 16.920 19.000 0.026 0.000 0.829 260 A HN 0.819 nan 8.150 nan 0.000 0.442 261 H N -0.284 118.770 119.070 -0.026 0.000 2.518 261 H HA -0.011 4.545 4.556 -0.001 0.000 0.292 261 H C 1.183 176.495 175.328 -0.027 0.000 1.068 261 H CA 1.390 57.424 56.048 -0.023 0.000 1.275 261 H CB -0.596 29.154 29.762 -0.020 0.000 1.375 261 H HN 0.444 nan 8.280 nan 0.000 0.563 262 L N 1.005 121.961 121.223 -0.445 0.000 2.741 262 L HA 0.093 4.432 4.340 -0.001 0.000 0.237 262 L C 1.555 178.317 176.870 -0.179 0.000 1.178 262 L CA -0.060 54.605 54.840 -0.291 0.000 0.973 262 L CB 0.198 42.055 42.059 -0.338 0.000 1.255 262 L HN 0.119 nan 8.230 nan 0.000 0.498 263 Q N -0.144 119.576 119.800 -0.134 0.000 2.432 263 Q HA -0.079 4.260 4.340 -0.001 0.000 0.205 263 Q C 1.994 177.954 176.000 -0.066 0.000 0.945 263 Q CA 1.231 56.976 55.803 -0.097 0.000 0.924 263 Q CB 0.051 28.749 28.738 -0.067 0.000 1.016 263 Q HN 0.692 nan 8.270 nan 0.000 0.503 264 T N -1.690 112.833 114.554 -0.053 0.000 5.013 264 T HA -0.350 3.999 4.350 -0.001 0.000 0.229 264 T C 1.437 176.141 174.700 0.008 0.000 1.010 264 T CA 2.424 64.508 62.100 -0.027 0.000 1.476 264 T CB -1.185 67.654 68.868 -0.049 0.000 1.395 264 T HN 0.642 nan 8.240 nan 0.000 0.731 265 G N -0.846 107.965 108.800 0.018 0.000 2.175 265 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.182 265 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.182 265 G C 0.834 175.835 174.900 0.169 0.000 1.003 265 G CA 0.609 45.778 45.100 0.115 0.000 0.666 265 G HN 1.834 nan 8.290 nan 0.000 0.506 266 V N -1.474 118.467 119.914 0.045 0.000 3.406 266 V HA 0.480 4.600 4.120 -0.001 0.000 0.263 266 V C 0.560 176.638 176.094 -0.026 0.000 1.172 266 V CA 1.551 63.895 62.300 0.073 0.000 1.140 266 V CB -0.379 31.442 31.823 -0.003 0.000 0.784 266 V HN 0.737 nan 8.190 nan 0.000 0.467 267 D N -0.416 119.754 120.400 -0.383 0.000 3.182 267 D HA 0.247 4.887 4.640 -0.001 0.000 0.352 267 D C -0.646 174.994 176.300 -1.100 0.000 1.421 267 D CA 0.266 53.660 54.000 -1.011 0.000 0.912 267 D CB -0.042 40.492 40.800 -0.444 0.000 1.461 267 D HN 0.154 nan 8.370 nan 0.000 0.548 268 D N -0.648 119.164 120.400 -0.980 0.000 2.582 268 D HA 0.156 4.796 4.640 -0.001 0.000 0.246 268 D C 0.227 176.366 176.300 -0.269 0.000 1.334 268 D CA -0.217 53.483 54.000 -0.501 0.000 0.805 268 D CB -0.409 40.159 40.800 -0.388 0.000 1.087 268 D HN 0.425 nan 8.370 nan 0.000 0.499 269 V N -0.485 119.280 119.914 -0.248 0.000 2.790 269 V HA 0.002 4.122 4.120 -0.001 0.000 0.304 269 V C 1.253 177.293 176.094 -0.091 0.000 1.142 269 V CA -0.034 62.190 62.300 -0.127 0.000 1.282 269 V CB 0.638 32.407 31.823 -0.090 0.000 0.877 269 V HN -0.066 nan 8.190 nan 0.000 0.504 270 K N 2.692 123.060 120.400 -0.053 0.000 2.276 270 K HA 0.354 4.673 4.320 -0.001 0.000 0.198 270 K C 0.692 177.255 176.600 -0.060 0.000 1.052 270 K CA 1.120 57.373 56.287 -0.056 0.000 0.984 270 K CB 0.796 33.273 32.500 -0.038 0.000 0.836 270 K HN 1.041 nan 8.250 nan 0.000 0.490 271 G N -0.275 108.518 108.800 -0.012 0.000 2.608 271 G HA2 0.461 4.420 3.960 -0.001 0.000 0.291 271 G HA3 0.461 4.420 3.960 -0.001 0.000 0.291 271 G C -1.689 173.274 174.900 0.104 0.000 1.425 271 G CA -0.546 44.556 45.100 0.002 0.000 0.787 271 G HN -0.160 nan 8.290 nan 0.000 0.484 272 V N 0.496 120.472 119.914 0.103 0.000 2.604 272 V HA 0.736 4.856 4.120 -0.001 0.000 0.305 272 V C -0.702 175.507 176.094 0.192 0.000 1.043 272 V CA -0.695 61.684 62.300 0.130 0.000 0.888 272 V CB 1.151 33.037 31.823 0.104 0.000 0.995 272 V HN 0.859 nan 8.190 nan 0.000 0.429 273 F N 3.384 123.459 119.950 0.208 0.000 2.522 273 F HA 0.884 5.410 4.527 -0.001 0.000 0.324 273 F C -1.291 174.738 175.800 0.383 0.000 1.077 273 F CA -1.616 56.563 58.000 0.298 0.000 0.944 273 F CB 1.602 40.685 39.000 0.137 0.000 1.175 273 F HN 0.409 nan 8.300 nan 0.000 0.468 274 F N 2.786 122.996 119.950 0.432 0.000 2.518 274 F HA 0.840 5.366 4.527 -0.001 0.000 0.323 274 F C -1.367 174.585 175.800 0.253 0.000 1.129 274 F CA -0.977 57.122 58.000 0.167 0.000 0.920 274 F CB 1.430 40.405 39.000 -0.041 0.000 1.160 274 F HN 0.951 nan 8.300 nan 0.000 0.440 275 A N 5.368 127.828 122.820 -0.600 0.000 2.371 275 A HA 0.617 4.937 4.320 -0.001 0.000 0.311 275 A C -2.395 174.769 177.584 -0.699 0.000 1.068 275 A CA -0.476 51.300 52.037 -0.435 0.000 0.744 275 A CB 0.791 19.741 19.000 -0.083 0.000 1.239 275 A HN 0.843 nan 8.150 nan 0.000 0.435 276 W N 3.025 123.972 121.300 -0.590 0.000 2.318 276 W HA 0.702 5.361 4.660 -0.001 0.000 0.315 276 W C -0.682 175.726 176.519 -0.184 0.000 1.033 276 W CA -1.283 55.838 57.345 -0.374 0.000 1.275 276 W CB 1.006 30.377 29.460 -0.149 0.000 1.250 276 W HN 1.001 nan 8.180 nan 0.000 0.421 277 A N 5.440 128.314 122.820 0.090 0.000 2.414 277 A HA 0.628 4.948 4.320 -0.001 0.000 0.306 277 A C -1.365 176.294 177.584 0.125 0.000 1.054 277 A CA -0.744 51.249 52.037 -0.074 0.000 0.724 277 A CB 1.882 20.705 19.000 -0.295 0.000 1.267 277 A HN 0.639 nan 8.150 nan 0.000 0.418 278 Q N 1.458 121.318 119.800 0.101 0.000 2.312 278 Q HA 0.470 4.810 4.340 -0.001 0.000 0.263 278 Q C -0.558 175.523 176.000 0.136 0.000 0.995 278 Q CA -0.639 55.202 55.803 0.064 0.000 0.853 278 Q CB 1.281 29.936 28.738 -0.138 0.000 1.300 278 Q HN 0.673 nan 8.270 nan 0.000 0.448 279 K N 2.749 123.145 120.400 -0.006 0.000 2.322 279 K HA 0.255 4.574 4.320 -0.001 0.000 0.283 279 K C -0.794 175.686 176.600 -0.201 0.000 1.042 279 K CA -0.395 55.724 56.287 -0.280 0.000 0.958 279 K CB 0.753 33.072 32.500 -0.303 0.000 0.984 279 K HN 0.489 nan 8.250 nan 0.000 0.473 280 V N 0.000 119.786 119.914 -0.213 0.000 2.409 280 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 280 V CA 0.000 62.218 62.300 -0.136 0.000 1.235 280 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556