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 1zws_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITS VSYDFDEEFF SHTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.415 176.600 -0.309 0.000 1.382 2 E CA 0.000 56.292 56.400 -0.180 0.000 0.976 2 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 3 P HA 0.257 nan 4.420 nan 0.000 0.274 3 P C -0.602 176.404 177.300 -0.490 0.000 1.264 3 P CA -0.222 62.559 63.100 -0.532 0.000 0.795 3 P CB 0.426 31.943 31.700 -0.306 0.000 1.064 4 F N -0.893 118.993 119.950 -0.105 0.000 2.404 4 F HA 0.322 4.848 4.527 -0.001 0.000 0.339 4 F C 1.110 176.808 175.800 -0.169 0.000 1.105 4 F CA -1.092 56.821 58.000 -0.145 0.000 1.087 4 F CB 0.755 39.694 39.000 -0.102 0.000 1.143 4 F HN -0.069 nan 8.300 nan 0.000 0.491 5 K N 2.633 122.958 120.400 -0.125 0.000 2.466 5 K HA -0.068 4.252 4.320 -0.001 0.000 0.278 5 K C 0.288 176.860 176.600 -0.047 0.000 1.048 5 K CA 0.343 56.495 56.287 -0.226 0.000 1.088 5 K CB 0.305 32.418 32.500 -0.644 0.000 0.884 5 K HN 0.731 nan 8.250 nan 0.000 0.478 6 Q N 2.407 122.213 119.800 0.012 0.000 2.239 6 Q HA -0.032 4.308 4.340 -0.001 0.000 0.219 6 Q C -0.341 175.732 176.000 0.122 0.000 0.901 6 Q CA 0.129 55.978 55.803 0.077 0.000 0.949 6 Q CB 0.205 28.977 28.738 0.056 0.000 1.038 6 Q HN 0.430 nan 8.270 nan 0.000 0.458 7 Q N 0.780 120.684 119.800 0.173 0.000 2.185 7 Q HA 0.287 4.626 4.340 -0.001 0.000 0.225 7 Q C -0.512 175.679 176.000 0.317 0.000 0.983 7 Q CA -0.265 55.706 55.803 0.280 0.000 0.950 7 Q CB 0.894 29.886 28.738 0.423 0.000 1.176 7 Q HN -0.023 nan 8.270 nan 0.000 0.510 8 K N 0.095 120.678 120.400 0.306 0.000 2.234 8 K HA 0.182 4.502 4.320 -0.001 0.000 0.282 8 K C 0.533 177.273 176.600 0.233 0.000 1.039 8 K CA -0.295 56.127 56.287 0.225 0.000 0.928 8 K CB 1.072 33.671 32.500 0.166 0.000 1.039 8 K HN 0.273 nan 8.250 nan 0.000 0.470 9 V N 2.730 122.682 119.914 0.063 0.000 2.332 9 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 9 V C 1.564 177.735 176.094 0.128 0.000 1.055 9 V CA 1.793 63.998 62.300 -0.158 0.000 1.038 9 V CB -0.548 31.152 31.823 -0.205 0.000 0.651 9 V HN 0.749 nan 8.190 nan 0.000 0.450 10 E N 0.594 120.878 120.200 0.140 0.000 2.172 10 E HA -0.283 4.067 4.350 -0.001 0.000 0.213 10 E C 1.877 178.539 176.600 0.104 0.000 1.051 10 E CA 1.990 58.465 56.400 0.125 0.000 0.860 10 E CB -0.639 29.114 29.700 0.089 0.000 0.755 10 E HN 0.648 nan 8.360 nan 0.000 0.462 11 D N -0.838 119.630 120.400 0.113 0.000 2.133 11 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 11 D C 1.416 177.538 176.300 -0.296 0.000 0.997 11 D CA 1.163 55.096 54.000 -0.111 0.000 0.840 11 D CB -0.197 40.468 40.800 -0.225 0.000 0.947 11 D HN 0.290 nan 8.370 nan 0.000 0.452 12 F N -1.523 118.356 119.950 -0.118 0.000 2.721 12 F HA 0.229 4.756 4.527 -0.001 0.000 0.301 12 F C 0.171 175.568 175.800 -0.672 0.000 1.096 12 F CA -0.353 57.437 58.000 -0.350 0.000 1.308 12 F CB -0.005 38.776 39.000 -0.365 0.000 1.086 12 F HN -0.187 nan 8.300 nan 0.000 0.587 13 Y N -0.535 119.830 120.300 0.109 0.000 2.588 13 Y HA 0.407 4.957 4.550 -0.000 0.000 0.343 13 Y C -0.479 175.457 175.900 0.060 0.000 1.065 13 Y CA -1.910 56.232 58.100 0.071 0.000 1.038 13 Y CB 1.243 39.704 38.460 0.001 0.000 1.297 13 Y HN -0.210 nan 8.280 nan 0.000 0.467 14 D N 2.686 123.232 120.400 0.243 0.000 2.479 14 D HA 0.253 4.892 4.640 -0.001 0.000 0.247 14 D C -0.658 175.735 176.300 0.156 0.000 1.119 14 D CA -0.240 53.852 54.000 0.153 0.000 0.922 14 D CB 0.960 41.827 40.800 0.112 0.000 1.014 14 D HN 0.297 nan 8.370 nan 0.000 0.510 15 I N 2.014 122.677 120.570 0.155 0.000 2.845 15 I HA 0.006 4.176 4.170 -0.001 0.000 0.290 15 I C 1.552 177.730 176.117 0.102 0.000 1.202 15 I CA 0.583 61.975 61.300 0.153 0.000 1.406 15 I CB 0.255 38.349 38.000 0.157 0.000 1.383 15 I HN 0.255 nan 8.210 nan 0.000 0.549 16 G N 5.454 114.316 108.800 0.104 0.000 2.773 16 G HA2 0.400 4.359 3.960 -0.001 0.000 0.186 16 G HA3 0.400 4.359 3.960 -0.001 0.000 0.186 16 G C -0.280 174.655 174.900 0.059 0.000 1.411 16 G CA -0.551 44.593 45.100 0.073 0.000 1.054 16 G HN 0.676 nan 8.290 nan 0.000 0.579 17 E N -0.155 120.075 120.200 0.049 0.000 2.438 17 E HA 0.133 4.483 4.350 -0.001 0.000 0.261 17 E C -0.184 176.444 176.600 0.048 0.000 1.103 17 E CA -0.228 56.195 56.400 0.038 0.000 0.959 17 E CB 0.969 30.689 29.700 0.034 0.000 0.958 17 E HN 0.412 nan 8.360 nan 0.000 0.447 18 E N 1.104 121.324 120.200 0.034 0.000 2.313 18 E HA 0.034 4.383 4.350 -0.001 0.000 0.276 18 E C -0.188 176.440 176.600 0.046 0.000 1.031 18 E CA -0.444 55.980 56.400 0.041 0.000 0.857 18 E CB 0.687 30.398 29.700 0.019 0.000 1.040 18 E HN 0.491 nan 8.360 nan 0.000 0.408 19 L N 3.254 124.512 121.223 0.058 0.000 2.638 19 L HA 0.396 4.736 4.340 -0.001 0.000 0.232 19 L C 0.610 177.506 176.870 0.043 0.000 1.099 19 L CA 0.618 55.487 54.840 0.050 0.000 0.883 19 L CB 0.723 42.815 42.059 0.055 0.000 1.136 19 L HN 0.675 nan 8.230 nan 0.000 0.492 20 G N -1.341 107.486 108.800 0.045 0.000 2.340 20 G HA2 0.458 4.418 3.960 -0.001 0.000 0.298 20 G HA3 0.458 4.418 3.960 -0.001 0.000 0.298 20 G C -1.439 173.484 174.900 0.040 0.000 1.498 20 G CA -0.043 45.078 45.100 0.035 0.000 0.847 20 G HN 0.004 nan 8.290 nan 0.000 0.594 21 S N -0.491 115.223 115.700 0.024 0.000 2.382 21 S HA 0.567 5.036 4.470 -0.001 0.000 0.228 21 S C 0.976 175.571 174.600 -0.008 0.000 0.996 21 S CA 0.523 58.736 58.200 0.020 0.000 1.094 21 S CB 0.944 64.154 63.200 0.017 0.000 1.209 21 S HN 2.003 nan 8.310 nan 0.000 0.420 22 G N 2.028 110.820 108.800 -0.013 0.000 2.666 22 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.215 22 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.215 22 G C 0.763 175.596 174.900 -0.113 0.000 1.294 22 G CA 1.797 46.867 45.100 -0.050 0.000 0.811 22 G HN 0.748 nan 8.290 nan 0.000 0.594 23 Q N -2.978 116.720 119.800 -0.170 0.000 1.958 23 Q HA 0.183 4.523 4.340 -0.001 0.000 0.154 23 Q C 1.388 177.195 176.000 -0.321 0.000 0.549 23 Q CA -0.248 55.335 55.803 -0.368 0.000 0.824 23 Q CB 0.057 28.377 28.738 -0.696 0.000 1.031 23 Q HN 0.283 nan 8.270 nan 0.000 0.312 24 F N 1.144 121.108 119.950 0.023 0.000 2.693 24 F HA 0.557 5.083 4.527 -0.003 0.000 0.303 24 F C 0.318 176.137 175.800 0.032 0.000 1.097 24 F CA 0.168 58.182 58.000 0.024 0.000 1.330 24 F CB 1.070 40.082 39.000 0.020 0.000 1.067 24 F HN 0.081 nan 8.300 nan 0.000 0.565 25 A N 0.355 123.259 122.820 0.141 0.000 2.435 25 A HA 0.836 5.156 4.320 -0.001 0.000 0.304 25 A C -0.991 176.655 177.584 0.104 0.000 1.064 25 A CA -0.481 51.631 52.037 0.125 0.000 0.727 25 A CB 1.412 20.466 19.000 0.090 0.000 1.284 25 A HN 0.106 nan 8.150 nan 0.000 0.415 26 I N 1.424 122.093 120.570 0.165 0.000 2.569 26 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 26 I C -0.901 175.386 176.117 0.283 0.000 1.088 26 I CA -0.863 60.532 61.300 0.158 0.000 1.047 26 I CB 2.331 40.385 38.000 0.090 0.000 1.237 26 I HN 0.342 nan 8.210 nan 0.000 0.421 27 V N 6.043 126.066 119.914 0.182 0.000 2.435 27 V HA 0.506 4.626 4.120 -0.001 0.000 0.290 27 V C -0.191 176.012 176.094 0.182 0.000 1.030 27 V CA -0.633 61.777 62.300 0.184 0.000 0.881 27 V CB 1.715 33.592 31.823 0.090 0.000 0.983 27 V HN 0.627 nan 8.190 nan 0.000 0.445 28 K N 3.428 123.974 120.400 0.243 0.000 2.482 28 K HA 0.424 4.743 4.320 -0.001 0.000 0.251 28 K C -0.711 175.980 176.600 0.152 0.000 0.936 28 K CA -0.934 55.468 56.287 0.193 0.000 0.791 28 K CB 2.868 35.509 32.500 0.235 0.000 1.213 28 K HN 0.609 nan 8.250 nan 0.000 0.428 29 K N 1.621 122.085 120.400 0.105 0.000 2.397 29 K HA 0.141 4.461 4.320 -0.001 0.000 0.265 29 K C -0.111 176.556 176.600 0.112 0.000 0.982 29 K CA 0.036 56.378 56.287 0.092 0.000 0.931 29 K CB 0.403 32.946 32.500 0.071 0.000 0.943 29 K HN 0.865 nan 8.250 nan 0.000 0.501 30 C N 0.938 120.312 119.300 0.124 0.000 3.251 30 C HA 0.754 5.214 4.460 -0.001 0.000 0.376 30 C C -1.551 173.567 174.990 0.212 0.000 1.791 30 C CA -1.106 58.008 59.018 0.160 0.000 1.163 30 C CB 1.156 28.986 27.740 0.151 0.000 2.128 30 C HN 1.093 nan 8.230 nan 0.000 0.429 31 R N 0.734 121.413 120.500 0.300 0.000 2.626 31 R HA 0.524 4.864 4.340 -0.001 0.000 0.274 31 R C -1.424 175.175 176.300 0.499 0.000 1.031 31 R CA -0.070 56.230 56.100 0.334 0.000 0.898 31 R CB 1.813 32.219 30.300 0.177 0.000 1.222 31 R HN 0.956 nan 8.270 nan 0.000 0.455 32 E N 3.471 123.980 120.200 0.516 0.000 2.152 32 E HA 0.102 4.452 4.350 -0.001 0.000 0.285 32 E C 0.147 176.794 176.600 0.079 0.000 1.043 32 E CA -0.214 56.359 56.400 0.288 0.000 0.839 32 E CB 1.044 31.075 29.700 0.551 0.000 1.069 32 E HN 0.535 nan 8.360 nan 0.000 0.399 33 K N 1.821 122.183 120.400 -0.063 0.000 2.044 33 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 33 K C 1.986 178.576 176.600 -0.016 0.000 1.049 33 K CA 1.825 58.090 56.287 -0.036 0.000 0.927 33 K CB -0.135 32.312 32.500 -0.087 0.000 0.713 33 K HN 0.547 nan 8.250 nan 0.000 0.443 34 S N 0.092 115.779 115.700 -0.021 0.000 2.474 34 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 34 S C 1.791 176.415 174.600 0.040 0.000 0.997 34 S CA 1.507 59.714 58.200 0.012 0.000 0.949 34 S CB -0.268 62.950 63.200 0.030 0.000 0.766 34 S HN 0.456 nan 8.310 nan 0.000 0.517 35 T N -4.712 109.881 114.554 0.065 0.000 2.986 35 T HA 0.512 4.861 4.350 -0.001 0.000 0.264 35 T C 1.451 176.181 174.700 0.050 0.000 0.964 35 T CA 0.627 62.767 62.100 0.066 0.000 0.895 35 T CB -0.064 68.865 68.868 0.103 0.000 1.163 35 T HN 1.206 nan 8.240 nan 0.000 0.517 36 G N 1.600 110.436 108.800 0.060 0.000 2.179 36 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.257 36 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.257 36 G C -0.288 174.627 174.900 0.024 0.000 1.010 36 G CA 0.207 45.332 45.100 0.043 0.000 0.736 36 G HN 0.584 nan 8.290 nan 0.000 0.513 37 L N 0.897 122.141 121.223 0.035 0.000 2.292 37 L HA 0.480 4.819 4.340 -0.001 0.000 0.284 37 L C 0.740 177.491 176.870 -0.199 0.000 1.065 37 L CA -0.579 54.193 54.840 -0.113 0.000 0.806 37 L CB 1.172 43.134 42.059 -0.162 0.000 1.175 37 L HN 0.299 nan 8.230 nan 0.000 0.431 38 E N 2.924 122.959 120.200 -0.275 0.000 2.354 38 E HA 0.366 4.716 4.350 -0.001 0.000 0.269 38 E C -1.385 174.960 176.600 -0.425 0.000 1.036 38 E CA -0.003 56.282 56.400 -0.192 0.000 0.876 38 E CB 0.922 30.565 29.700 -0.096 0.000 1.009 38 E HN 0.358 nan 8.360 nan 0.000 0.416 39 Y N -0.613 119.724 120.300 0.062 0.000 2.689 39 Y HA 0.514 5.064 4.550 -0.001 0.000 0.333 39 Y C -0.570 175.326 175.900 -0.006 0.000 1.190 39 Y CA -1.062 57.055 58.100 0.029 0.000 1.063 39 Y CB 1.551 40.030 38.460 0.031 0.000 1.294 39 Y HN 0.522 nan 8.280 nan 0.000 0.466 40 A N 0.783 123.700 122.820 0.161 0.000 2.318 40 A HA 0.854 5.174 4.320 -0.001 0.000 0.324 40 A C -1.082 176.475 177.584 -0.046 0.000 1.170 40 A CA -0.396 51.675 52.037 0.057 0.000 0.810 40 A CB 0.334 19.362 19.000 0.047 0.000 1.198 40 A HN 0.880 nan 8.150 nan 0.000 0.484 41 A N 2.726 125.491 122.820 -0.091 0.000 2.258 41 A HA 0.604 4.924 4.320 -0.001 0.000 0.316 41 A C -0.062 177.293 177.584 -0.382 0.000 1.279 41 A CA -0.555 51.286 52.037 -0.326 0.000 0.876 41 A CB 0.336 19.103 19.000 -0.388 0.000 1.170 41 A HN 0.776 nan 8.150 nan 0.000 0.520 42 K N 2.905 123.051 120.400 -0.424 0.000 2.234 42 K HA 0.530 4.849 4.320 -0.001 0.000 0.277 42 K C -1.673 174.672 176.600 -0.425 0.000 1.038 42 K CA -0.279 55.847 56.287 -0.268 0.000 0.888 42 K CB 0.363 32.777 32.500 -0.143 0.000 1.091 42 K HN 0.504 nan 8.250 nan 0.000 0.467 43 F N 6.029 125.956 119.950 -0.038 0.000 2.332 43 F HA 0.370 4.896 4.527 -0.001 0.000 0.368 43 F C 0.073 175.864 175.800 -0.014 0.000 1.110 43 F CA -0.733 57.246 58.000 -0.034 0.000 1.087 43 F CB 0.722 39.709 39.000 -0.021 0.000 1.235 43 F HN 0.265 nan 8.300 nan 0.000 0.470 44 I N 3.867 124.489 120.570 0.087 0.000 2.310 44 I HA 0.158 4.327 4.170 -0.001 0.000 0.287 44 I C 0.151 176.314 176.117 0.078 0.000 1.073 44 I CA -1.025 60.319 61.300 0.072 0.000 1.216 44 I CB 0.672 38.670 38.000 -0.002 0.000 1.415 44 I HN 0.345 nan 8.210 nan 0.000 0.480 45 K N 7.239 127.712 120.400 0.122 0.000 2.405 45 K HA -0.004 4.316 4.320 -0.001 0.000 0.276 45 K C -0.137 176.480 176.600 0.028 0.000 1.099 45 K CA 0.378 56.718 56.287 0.088 0.000 1.120 45 K CB 0.067 32.640 32.500 0.121 0.000 0.877 45 K HN 0.338 nan 8.250 nan 0.000 0.472 46 K N 3.591 123.996 120.400 0.010 0.000 2.469 46 K HA -0.009 4.311 4.320 -0.001 0.000 0.274 46 K C 0.424 176.991 176.600 -0.055 0.000 0.983 46 K CA -0.036 56.242 56.287 -0.015 0.000 0.974 46 K CB 0.427 32.928 32.500 0.003 0.000 0.913 46 K HN 0.508 nan 8.250 nan 0.000 0.493 47 R N 1.697 122.149 120.500 -0.080 0.000 2.594 47 R HA -0.059 4.280 4.340 -0.001 0.000 0.272 47 R C 1.313 177.564 176.300 -0.082 0.000 1.074 47 R CA -0.102 55.922 56.100 -0.127 0.000 1.105 47 R CB 0.653 30.873 30.300 -0.133 0.000 1.008 47 R HN 0.608 nan 8.270 nan 0.000 0.472 48 Q N 0.741 120.485 119.800 -0.093 0.000 1.967 48 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 48 Q C 0.452 176.428 176.000 -0.040 0.000 0.985 48 Q CA 1.796 57.566 55.803 -0.056 0.000 0.839 48 Q CB 0.088 28.792 28.738 -0.056 0.000 0.906 48 Q HN 0.639 nan 8.270 nan 0.000 0.423 49 S N -2.416 113.257 115.700 -0.045 0.000 5.434 49 S HA 0.185 4.655 4.470 -0.001 0.000 0.173 49 S C 0.678 175.259 174.600 -0.031 0.000 1.359 49 S CA -0.624 57.558 58.200 -0.030 0.000 0.940 49 S CB 0.260 63.448 63.200 -0.020 0.000 1.954 49 S HN 0.006 nan 8.310 nan 0.000 0.585 50 R N 1.920 122.405 120.500 -0.024 0.000 0.587 50 R HA 0.334 4.674 4.340 -0.001 0.000 0.048 50 R C 1.855 178.139 176.300 -0.027 0.000 0.448 50 R CA 0.957 57.045 56.100 -0.020 0.000 2.164 50 R CB -1.482 28.810 30.300 -0.013 0.000 0.482 50 R HN 0.609 nan 8.270 nan 0.000 0.806 51 A N 1.473 124.281 122.820 -0.020 0.000 2.310 51 A HA -0.079 4.240 4.320 -0.001 0.000 0.206 51 A C 0.268 177.832 177.584 -0.032 0.000 1.253 51 A CA 0.507 52.533 52.037 -0.019 0.000 0.768 51 A CB -0.901 18.093 19.000 -0.010 0.000 0.755 51 A HN 0.422 nan 8.150 nan 0.000 0.505 52 S N 0.648 116.318 115.700 -0.051 0.000 3.350 52 S HA -0.104 4.366 4.470 -0.001 0.000 0.391 52 S C 1.277 175.806 174.600 -0.120 0.000 0.887 52 S CA 0.278 58.429 58.200 -0.081 0.000 2.009 52 S CB -0.448 62.690 63.200 -0.103 0.000 1.135 52 S HN 0.656 nan 8.310 nan 0.000 0.653 53 R N 1.616 122.081 120.500 -0.057 0.000 2.332 53 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 53 R C 0.559 176.824 176.300 -0.059 0.000 1.160 53 R CA 1.079 57.177 56.100 -0.004 0.000 1.020 53 R CB -0.125 30.207 30.300 0.053 0.000 0.859 53 R HN 0.459 nan 8.270 nan 0.000 0.478 54 R N -0.210 120.145 120.500 -0.241 0.000 2.575 54 R HA 0.489 4.829 4.340 -0.001 0.000 0.293 54 R C -0.524 175.362 176.300 -0.690 0.000 0.983 54 R CA -0.132 55.666 56.100 -0.504 0.000 0.887 54 R CB 2.322 32.613 30.300 -0.015 0.000 1.184 54 R HN 0.206 nan 8.270 nan 0.000 0.445 55 G N 0.717 108.764 108.800 -1.256 0.000 2.539 55 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 55 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 55 G C -1.360 173.194 174.900 -0.576 0.000 1.258 55 G CA -1.092 43.652 45.100 -0.595 0.000 0.846 55 G HN 0.346 nan 8.290 nan 0.000 0.647 56 V N 1.082 120.879 119.914 -0.195 0.000 2.532 56 V HA 0.721 4.840 4.120 -0.001 0.000 0.295 56 V C 1.330 177.397 176.094 -0.044 0.000 1.041 56 V CA 0.165 62.429 62.300 -0.060 0.000 0.926 56 V CB 1.540 33.396 31.823 0.056 0.000 0.992 56 V HN 1.629 nan 8.190 nan 0.000 0.457 57 S N 3.408 119.097 115.700 -0.019 0.000 2.566 57 S HA 0.059 4.528 4.470 -0.001 0.000 0.280 57 S C 1.250 175.860 174.600 0.015 0.000 1.343 57 S CA -0.029 58.170 58.200 -0.002 0.000 1.036 57 S CB 0.654 63.865 63.200 0.019 0.000 0.866 57 S HN 0.708 nan 8.310 nan 0.000 0.526 58 R N 2.111 122.624 120.500 0.022 0.000 2.081 58 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 58 R C 2.246 178.575 176.300 0.047 0.000 1.131 58 R CA 2.467 58.593 56.100 0.043 0.000 0.960 58 R CB -0.930 29.396 30.300 0.043 0.000 0.856 58 R HN 0.941 nan 8.270 nan 0.000 0.436 59 E N 0.492 120.713 120.200 0.036 0.000 2.005 59 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 59 E C 1.578 178.191 176.600 0.022 0.000 1.010 59 E CA 1.840 58.257 56.400 0.028 0.000 0.825 59 E CB -0.188 29.533 29.700 0.034 0.000 0.769 59 E HN 0.451 nan 8.360 nan 0.000 0.456 60 E N 0.328 120.548 120.200 0.032 0.000 2.169 60 E HA -0.249 4.100 4.350 -0.001 0.000 0.202 60 E C 2.102 178.712 176.600 0.017 0.000 1.016 60 E CA 1.477 57.895 56.400 0.031 0.000 0.817 60 E CB -0.150 29.581 29.700 0.051 0.000 0.736 60 E HN 0.393 nan 8.360 nan 0.000 0.462 61 I N 1.194 121.777 120.570 0.022 0.000 2.086 61 I HA -0.236 3.933 4.170 -0.001 0.000 0.233 61 I C 2.281 178.414 176.117 0.026 0.000 1.060 61 I CA 1.486 62.790 61.300 0.008 0.000 1.326 61 I CB -1.238 36.770 38.000 0.014 0.000 1.067 61 I HN 0.161 nan 8.210 nan 0.000 0.398 62 E N 0.480 120.731 120.200 0.085 0.000 2.086 62 E HA -0.312 4.037 4.350 -0.001 0.000 0.200 62 E C 2.276 178.893 176.600 0.028 0.000 1.012 62 E CA 1.695 58.163 56.400 0.114 0.000 0.812 62 E CB -0.361 29.395 29.700 0.093 0.000 0.743 62 E HN 0.324 nan 8.360 nan 0.000 0.453 63 R N 0.985 121.475 120.500 -0.018 0.000 2.119 63 R HA -0.243 4.096 4.340 -0.001 0.000 0.246 63 R C 2.280 178.546 176.300 -0.056 0.000 1.146 63 R CA 1.943 57.993 56.100 -0.082 0.000 0.962 63 R CB -0.059 30.163 30.300 -0.131 0.000 0.863 63 R HN 0.232 nan 8.270 nan 0.000 0.442 64 E N -0.634 119.552 120.200 -0.022 0.000 2.028 64 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 64 E C 1.884 178.473 176.600 -0.019 0.000 0.984 64 E CA 1.377 57.774 56.400 -0.004 0.000 0.800 64 E CB 0.152 29.853 29.700 0.002 0.000 0.758 64 E HN 0.194 nan 8.360 nan 0.000 0.448 65 V N 0.886 120.792 119.914 -0.013 0.000 2.233 65 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 65 V C 2.543 178.636 176.094 -0.003 0.000 1.050 65 V CA 1.998 64.295 62.300 -0.004 0.000 1.010 65 V CB -0.975 30.901 31.823 0.088 0.000 0.637 65 V HN 0.363 nan 8.190 nan 0.000 0.444 66 S N -0.158 115.548 115.700 0.010 0.000 2.378 66 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 66 S C 1.953 176.534 174.600 -0.031 0.000 1.052 66 S CA 2.240 60.431 58.200 -0.014 0.000 1.084 66 S CB -0.397 62.785 63.200 -0.031 0.000 0.950 66 S HN 0.396 nan 8.310 nan 0.000 0.440 67 I N 1.592 122.139 120.570 -0.038 0.000 2.058 67 I HA -0.187 3.982 4.170 -0.001 0.000 0.235 67 I C 2.508 178.579 176.117 -0.077 0.000 1.053 67 I CA 1.544 62.825 61.300 -0.032 0.000 1.313 67 I CB -1.499 36.509 38.000 0.013 0.000 1.039 67 I HN 0.379 nan 8.210 nan 0.000 0.396 68 L N 0.103 121.232 121.223 -0.156 0.000 2.151 68 L HA -0.281 4.058 4.340 -0.001 0.000 0.215 68 L C 2.821 179.603 176.870 -0.148 0.000 1.084 68 L CA 1.523 56.200 54.840 -0.272 0.000 0.764 68 L CB -0.624 41.273 42.059 -0.269 0.000 0.891 68 L HN 0.298 nan 8.230 nan 0.000 0.435 69 R N -0.626 119.828 120.500 -0.078 0.000 2.075 69 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 69 R C 2.302 178.599 176.300 -0.005 0.000 1.126 69 R CA 1.152 57.230 56.100 -0.038 0.000 0.963 69 R CB -0.200 30.086 30.300 -0.023 0.000 0.858 69 R HN 0.483 nan 8.270 nan 0.000 0.435 70 Q N 0.456 120.258 119.800 0.003 0.000 2.226 70 Q HA -0.058 4.282 4.340 -0.001 0.000 0.204 70 Q C 0.576 176.660 176.000 0.140 0.000 0.975 70 Q CA 0.924 56.752 55.803 0.043 0.000 0.866 70 Q CB 0.040 28.788 28.738 0.017 0.000 0.915 70 Q HN 0.194 nan 8.270 nan 0.000 0.440 71 V N -0.323 119.679 119.914 0.147 0.000 2.498 71 V HA 0.405 4.525 4.120 -0.001 0.000 0.279 71 V C -0.391 175.788 176.094 0.142 0.000 1.048 71 V CA -0.616 61.883 62.300 0.332 0.000 0.967 71 V CB 1.191 33.117 31.823 0.171 0.000 0.988 71 V HN 0.079 nan 8.190 nan 0.000 0.473 72 L N 5.344 126.592 121.223 0.041 0.000 2.490 72 L HA 0.552 4.892 4.340 -0.001 0.000 0.261 72 L C -0.889 175.672 176.870 -0.514 0.000 1.232 72 L CA 0.079 54.832 54.840 -0.146 0.000 0.892 72 L CB 0.646 42.714 42.059 0.015 0.000 1.085 72 L HN 1.063 nan 8.230 nan 0.000 0.491 73 H N 1.031 119.706 119.070 -0.658 0.000 2.895 73 H HA 0.364 4.920 4.556 -0.001 0.000 0.373 73 H C 0.212 175.414 175.328 -0.210 0.000 1.174 73 H CA -0.173 55.512 56.048 -0.604 0.000 1.144 73 H CB 1.554 30.770 29.762 -0.909 0.000 1.793 73 H HN 0.663 nan 8.280 nan 0.000 0.551 74 H N 3.548 122.519 119.070 -0.165 0.000 2.462 74 H HA -0.001 4.555 4.556 -0.000 0.000 0.292 74 H C -0.182 175.253 175.328 0.178 0.000 1.049 74 H CA 1.292 57.328 56.048 -0.020 0.000 1.334 74 H CB -0.076 29.597 29.762 -0.149 0.000 1.404 74 H HN 0.556 nan 8.280 nan 0.000 0.544 75 N N 0.247 118.934 118.700 -0.022 0.000 2.383 75 N HA 0.121 4.861 4.740 -0.001 0.000 0.192 75 N C -0.723 174.713 175.510 -0.122 0.000 1.141 75 N CA -0.146 52.733 53.050 -0.284 0.000 0.851 75 N CB 0.764 39.093 38.487 -0.262 0.000 0.976 75 N HN 0.008 nan 8.380 nan 0.000 0.465 76 V N 1.193 121.092 119.914 -0.025 0.000 2.656 76 V HA 0.268 4.387 4.120 -0.001 0.000 0.307 76 V C 0.137 176.238 176.094 0.012 0.000 1.051 76 V CA -1.114 61.195 62.300 0.016 0.000 0.893 76 V CB 2.503 34.339 31.823 0.020 0.000 0.999 76 V HN 0.104 nan 8.190 nan 0.000 0.426 77 I N 3.991 124.591 120.570 0.051 0.000 2.932 77 I HA 0.164 4.334 4.170 -0.001 0.000 0.295 77 I C 0.408 176.481 176.117 -0.072 0.000 1.227 77 I CA 0.739 62.045 61.300 0.010 0.000 1.429 77 I CB 1.128 39.163 38.000 0.058 0.000 1.339 77 I HN 0.932 nan 8.210 nan 0.000 0.589 78 T N 5.928 120.453 114.554 -0.048 0.000 2.848 78 T HA 0.397 4.747 4.350 -0.001 0.000 0.285 78 T C -0.560 174.121 174.700 -0.032 0.000 0.995 78 T CA -0.876 61.189 62.100 -0.057 0.000 0.970 78 T CB 1.592 70.444 68.868 -0.026 0.000 0.976 78 T HN 0.511 nan 8.240 nan 0.000 0.441 79 L N 3.977 125.162 121.223 -0.062 0.000 2.342 79 L HA 0.319 4.658 4.340 -0.001 0.000 0.285 79 L C 1.362 178.242 176.870 0.016 0.000 1.095 79 L CA 0.064 54.874 54.840 -0.050 0.000 0.843 79 L CB -0.430 41.570 42.059 -0.098 0.000 1.201 79 L HN 0.958 nan 8.230 nan 0.000 0.445 80 H N 2.880 121.895 119.070 -0.092 0.000 2.307 80 H HA 0.008 4.563 4.556 -0.001 0.000 0.303 80 H C -0.200 175.055 175.328 -0.122 0.000 1.073 80 H CA 1.020 57.005 56.048 -0.105 0.000 1.338 80 H CB 0.708 30.346 29.762 -0.208 0.000 1.389 80 H HN 0.730 nan 8.280 nan 0.000 0.503 81 D N -0.892 119.316 120.400 -0.320 0.000 2.643 81 D HA 0.341 4.980 4.640 -0.001 0.000 0.283 81 D C -1.623 174.551 176.300 -0.210 0.000 1.242 81 D CA -0.514 53.283 54.000 -0.339 0.000 0.863 81 D CB 2.706 43.212 40.800 -0.490 0.000 1.382 81 D HN 0.029 nan 8.370 nan 0.000 0.444 82 V N 2.061 121.862 119.914 -0.189 0.000 2.612 82 V HA 0.427 4.546 4.120 -0.001 0.000 0.301 82 V C -1.239 174.766 176.094 -0.149 0.000 1.059 82 V CA -0.666 61.558 62.300 -0.127 0.000 0.886 82 V CB 1.237 33.013 31.823 -0.079 0.000 1.007 82 V HN 0.450 nan 8.190 nan 0.000 0.426 83 Y N 1.907 122.085 120.300 -0.203 0.000 2.549 83 Y HA 0.749 5.299 4.550 -0.001 0.000 0.339 83 Y C 0.246 176.086 175.900 -0.100 0.000 1.053 83 Y CA -1.167 56.860 58.100 -0.122 0.000 1.105 83 Y CB 1.930 40.311 38.460 -0.132 0.000 1.258 83 Y HN 0.699 nan 8.280 nan 0.000 0.478 84 E N 2.428 122.716 120.200 0.148 0.000 2.287 84 E HA 0.257 4.607 4.350 -0.001 0.000 0.274 84 E C -1.312 175.361 176.600 0.122 0.000 0.896 84 E CA -0.674 55.788 56.400 0.104 0.000 0.788 84 E CB 1.074 30.887 29.700 0.188 0.000 1.244 84 E HN 0.830 nan 8.360 nan 0.000 0.408 85 N N 3.482 122.243 118.700 0.102 0.000 2.982 85 N HA 0.242 4.982 4.740 -0.001 0.000 0.319 85 N C 0.798 176.353 175.510 0.077 0.000 1.372 85 N CA -0.164 52.944 53.050 0.097 0.000 0.735 85 N CB 0.226 38.773 38.487 0.100 0.000 1.158 85 N HN 0.526 nan 8.380 nan 0.000 0.505 86 R N -1.636 118.902 120.500 0.064 0.000 2.250 86 R HA 0.307 4.646 4.340 -0.001 0.000 0.194 86 R C 1.664 177.989 176.300 0.041 0.000 0.927 86 R CA 0.991 57.121 56.100 0.050 0.000 1.052 86 R CB -1.143 29.182 30.300 0.042 0.000 1.055 86 R HN 0.592 nan 8.270 nan 0.000 0.537 87 T N -1.783 112.799 114.554 0.046 0.000 2.925 87 T HA 0.200 4.549 4.350 -0.001 0.000 0.245 87 T C -0.026 174.703 174.700 0.048 0.000 1.025 87 T CA 0.636 62.759 62.100 0.039 0.000 1.149 87 T CB -0.139 68.751 68.868 0.036 0.000 0.866 87 T HN 0.129 nan 8.240 nan 0.000 0.437 88 D N -0.214 120.229 120.400 0.072 0.000 2.689 88 D HA 0.653 5.292 4.640 -0.001 0.000 0.255 88 D C -1.332 174.993 176.300 0.040 0.000 1.113 88 D CA -0.636 53.413 54.000 0.082 0.000 1.115 88 D CB 1.812 42.717 40.800 0.174 0.000 1.334 88 D HN 0.028 nan 8.370 nan 0.000 0.621 89 V N 0.806 120.711 119.914 -0.015 0.000 2.525 89 V HA 0.410 4.529 4.120 -0.001 0.000 0.299 89 V C -0.723 175.261 176.094 -0.183 0.000 1.034 89 V CA -0.851 61.359 62.300 -0.149 0.000 0.863 89 V CB 1.612 33.261 31.823 -0.290 0.000 0.999 89 V HN 0.313 nan 8.190 nan 0.000 0.423 90 V N 6.047 125.838 119.914 -0.205 0.000 2.370 90 V HA 0.479 4.598 4.120 -0.001 0.000 0.279 90 V C -0.073 175.814 176.094 -0.344 0.000 1.029 90 V CA -0.490 61.590 62.300 -0.366 0.000 0.870 90 V CB 1.384 32.950 31.823 -0.429 0.000 0.984 90 V HN 0.649 nan 8.190 nan 0.000 0.451 91 L N 5.506 126.497 121.223 -0.386 0.000 2.289 91 L HA 0.534 4.874 4.340 -0.001 0.000 0.285 91 L C -0.506 176.162 176.870 -0.337 0.000 1.049 91 L CA -0.626 54.033 54.840 -0.301 0.000 0.804 91 L CB 1.517 43.433 42.059 -0.237 0.000 1.195 91 L HN 0.421 nan 8.230 nan 0.000 0.428 92 I N 5.222 125.605 120.570 -0.312 0.000 2.287 92 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 92 I C 0.126 176.123 176.117 -0.200 0.000 1.069 92 I CA -0.065 61.010 61.300 -0.374 0.000 1.237 92 I CB 0.554 38.210 38.000 -0.574 0.000 1.418 92 I HN 0.457 nan 8.210 nan 0.000 0.481 93 L N 4.061 125.217 121.223 -0.112 0.000 2.332 93 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 93 L C 0.819 177.747 176.870 0.098 0.000 1.016 93 L CA -0.947 53.882 54.840 -0.018 0.000 0.809 93 L CB 1.517 43.556 42.059 -0.035 0.000 1.280 93 L HN 0.520 nan 8.230 nan 0.000 0.447 94 E N 1.078 121.338 120.200 0.101 0.000 2.442 94 E HA 0.028 4.377 4.350 -0.001 0.000 0.262 94 E C -1.102 175.554 176.600 0.093 0.000 1.004 94 E CA -0.486 55.990 56.400 0.127 0.000 0.928 94 E CB 0.930 30.667 29.700 0.062 0.000 0.937 94 E HN 0.279 nan 8.360 nan 0.000 0.446 95 L N 5.324 126.592 121.223 0.075 0.000 2.276 95 L HA 0.249 4.588 4.340 -0.001 0.000 0.286 95 L C -1.184 175.703 176.870 0.029 0.000 1.061 95 L CA -0.406 54.462 54.840 0.047 0.000 0.807 95 L CB 1.464 43.537 42.059 0.022 0.000 1.177 95 L HN 0.317 nan 8.230 nan 0.000 0.429 96 V N 4.867 124.803 119.914 0.036 0.000 2.334 96 V HA 0.382 4.502 4.120 -0.001 0.000 0.281 96 V C 0.532 176.648 176.094 0.036 0.000 1.016 96 V CA -0.182 62.139 62.300 0.035 0.000 0.832 96 V CB 0.935 32.783 31.823 0.042 0.000 0.999 96 V HN 0.936 nan 8.190 nan 0.000 0.439 97 S N 3.032 118.752 115.700 0.034 0.000 2.505 97 S HA 0.083 4.553 4.470 -0.001 0.000 0.216 97 S C 2.004 176.632 174.600 0.046 0.000 1.018 97 S CA 0.518 58.741 58.200 0.038 0.000 0.911 97 S CB 0.704 63.922 63.200 0.031 0.000 0.818 97 S HN 0.923 nan 8.310 nan 0.000 0.497 98 G N 1.702 110.529 108.800 0.045 0.000 2.653 98 G HA2 0.353 4.313 3.960 -0.001 0.000 0.212 98 G HA3 0.353 4.313 3.960 -0.001 0.000 0.212 98 G C 0.882 175.823 174.900 0.067 0.000 1.138 98 G CA 0.383 45.510 45.100 0.046 0.000 0.782 98 G HN 0.827 nan 8.290 nan 0.000 0.535 99 G N -0.301 108.538 108.800 0.065 0.000 2.796 99 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.226 99 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.226 99 G C -0.334 174.613 174.900 0.079 0.000 1.381 99 G CA -0.320 44.826 45.100 0.075 0.000 0.867 99 G HN 0.471 nan 8.290 nan 0.000 0.552 100 E N 0.557 120.808 120.200 0.085 0.000 2.217 100 E HA 0.255 4.605 4.350 -0.001 0.000 0.279 100 E C 1.649 178.341 176.600 0.154 0.000 1.068 100 E CA -0.193 56.256 56.400 0.081 0.000 0.882 100 E CB 1.132 30.864 29.700 0.053 0.000 1.039 100 E HN 0.698 nan 8.360 nan 0.000 0.418 101 L N 5.039 126.347 121.223 0.142 0.000 2.095 101 L HA -0.320 4.019 4.340 -0.001 0.000 0.229 101 L C 1.480 178.549 176.870 0.331 0.000 1.097 101 L CA 2.040 57.003 54.840 0.205 0.000 0.813 101 L CB -0.657 41.512 42.059 0.183 0.000 0.907 101 L HN 0.570 nan 8.230 nan 0.000 0.445 102 F N 0.654 120.624 119.950 0.034 0.000 2.087 102 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 102 F C 2.422 178.244 175.800 0.036 0.000 1.100 102 F CA 1.818 59.831 58.000 0.023 0.000 1.226 102 F CB -1.250 37.765 39.000 0.024 0.000 0.983 102 F HN 0.279 nan 8.300 nan 0.000 0.479 103 D N -0.528 120.027 120.400 0.257 0.000 2.087 103 D HA -0.244 4.395 4.640 -0.001 0.000 0.192 103 D C 2.161 178.529 176.300 0.113 0.000 0.993 103 D CA 1.434 55.523 54.000 0.149 0.000 0.828 103 D CB -1.084 39.798 40.800 0.137 0.000 0.968 103 D HN 0.267 nan 8.370 nan 0.000 0.448 104 F N 1.522 121.494 119.950 0.037 0.000 2.063 104 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 104 F C 2.158 177.940 175.800 -0.029 0.000 1.109 104 F CA 1.473 59.481 58.000 0.014 0.000 1.212 104 F CB -0.479 38.538 39.000 0.029 0.000 0.973 104 F HN -0.084 nan 8.300 nan 0.000 0.480 105 L N 0.096 121.318 121.223 -0.003 0.000 2.189 105 L HA -0.272 4.067 4.340 -0.001 0.000 0.214 105 L C 2.804 179.523 176.870 -0.252 0.000 1.097 105 L CA 0.998 55.717 54.840 -0.202 0.000 0.764 105 L CB -1.292 40.649 42.059 -0.197 0.000 0.900 105 L HN 0.398 nan 8.230 nan 0.000 0.436 106 A N -0.020 122.699 122.820 -0.169 0.000 1.851 106 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 106 A C 2.204 179.686 177.584 -0.170 0.000 1.195 106 A CA 1.858 53.815 52.037 -0.134 0.000 0.622 106 A CB -0.603 18.359 19.000 -0.063 0.000 0.831 106 A HN 0.485 nan 8.150 nan 0.000 0.444 107 Q N 0.014 119.685 119.800 -0.214 0.000 2.112 107 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 107 Q C 0.352 176.196 176.000 -0.259 0.000 0.987 107 Q CA 0.944 56.615 55.803 -0.220 0.000 0.858 107 Q CB -0.285 28.303 28.738 -0.249 0.000 0.905 107 Q HN 0.466 nan 8.270 nan 0.000 0.420 108 K N 2.401 122.565 120.400 -0.393 0.000 2.472 108 K HA -0.053 4.267 4.320 -0.001 0.000 0.280 108 K C -0.338 176.156 176.600 -0.177 0.000 1.028 108 K CA 0.395 56.501 56.287 -0.301 0.000 1.045 108 K CB 0.219 32.519 32.500 -0.333 0.000 0.902 108 K HN 0.277 nan 8.250 nan 0.000 0.478 109 E N 2.179 122.305 120.200 -0.122 0.000 2.561 109 E HA 0.246 4.596 4.350 -0.001 0.000 0.225 109 E C -0.946 175.611 176.600 -0.072 0.000 1.035 109 E CA -0.719 55.627 56.400 -0.090 0.000 0.904 109 E CB 0.854 30.510 29.700 -0.074 0.000 1.291 109 E HN 0.355 nan 8.360 nan 0.000 0.444 110 S N 1.661 117.318 115.700 -0.071 0.000 3.115 110 S HA 0.091 4.561 4.470 -0.001 0.000 0.214 110 S C -2.131 172.450 174.600 -0.032 0.000 0.531 110 S CA -0.900 57.268 58.200 -0.054 0.000 0.849 110 S CB 0.231 63.403 63.200 -0.046 0.000 1.013 110 S HN 0.496 nan 8.310 nan 0.000 0.660 111 L N 5.022 126.235 121.223 -0.018 0.000 2.476 111 L HA 0.782 5.121 4.340 -0.001 0.000 0.269 111 L C 0.047 176.944 176.870 0.046 0.000 0.965 111 L CA 0.194 55.050 54.840 0.026 0.000 0.845 111 L CB 1.974 44.034 42.059 0.002 0.000 1.259 111 L HN 0.806 nan 8.230 nan 0.000 0.403 112 S N 2.339 118.080 115.700 0.068 0.000 2.586 112 S HA 0.373 4.842 4.470 -0.001 0.000 0.274 112 S C 0.753 175.410 174.600 0.096 0.000 1.281 112 S CA -0.465 57.772 58.200 0.061 0.000 1.035 112 S CB 1.208 64.430 63.200 0.038 0.000 0.962 112 S HN 0.742 nan 8.310 nan 0.000 0.512 113 E N 1.133 121.405 120.200 0.119 0.000 2.085 113 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 113 E C 1.800 178.396 176.600 -0.007 0.000 0.994 113 E CA 1.329 57.843 56.400 0.190 0.000 0.801 113 E CB -0.162 29.739 29.700 0.336 0.000 0.743 113 E HN 0.891 nan 8.360 nan 0.000 0.453 114 E N 1.016 121.182 120.200 -0.057 0.000 2.097 114 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 114 E C 2.070 178.595 176.600 -0.126 0.000 1.000 114 E CA 1.269 57.577 56.400 -0.153 0.000 0.804 114 E CB 0.026 29.667 29.700 -0.098 0.000 0.740 114 E HN 0.261 nan 8.360 nan 0.000 0.454 115 E N -0.294 119.895 120.200 -0.017 0.000 2.106 115 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 115 E C 1.934 178.644 176.600 0.183 0.000 0.984 115 E CA 0.899 57.325 56.400 0.043 0.000 0.806 115 E CB -0.101 29.684 29.700 0.142 0.000 0.750 115 E HN 0.293 nan 8.360 nan 0.000 0.458 116 A N 0.735 123.698 122.820 0.239 0.000 1.877 116 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 116 A C 2.466 180.189 177.584 0.231 0.000 1.186 116 A CA 2.438 54.701 52.037 0.376 0.000 0.620 116 A CB -1.407 17.767 19.000 0.291 0.000 0.822 116 A HN 0.524 nan 8.150 nan 0.000 0.443 117 T N -1.588 112.855 114.554 -0.185 0.000 2.822 117 T HA -0.177 4.173 4.350 -0.001 0.000 0.270 117 T C 1.927 176.495 174.700 -0.220 0.000 1.064 117 T CA 1.852 63.670 62.100 -0.470 0.000 1.131 117 T CB -0.785 67.513 68.868 -0.952 0.000 0.858 117 T HN 0.379 nan 8.240 nan 0.000 0.483 118 S N 2.174 117.745 115.700 -0.215 0.000 2.365 118 S HA -0.070 4.400 4.470 -0.001 0.000 0.221 118 S C 1.587 176.028 174.600 -0.266 0.000 1.037 118 S CA 1.616 59.622 58.200 -0.324 0.000 1.060 118 S CB -0.884 61.970 63.200 -0.576 0.000 0.974 118 S HN 0.592 nan 8.310 nan 0.000 0.427 119 F N 1.955 121.898 119.950 -0.012 0.000 2.026 119 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 119 F C 2.438 178.267 175.800 0.050 0.000 1.133 119 F CA 0.698 58.714 58.000 0.026 0.000 1.188 119 F CB -1.053 37.988 39.000 0.068 0.000 0.968 119 F HN 0.081 nan 8.300 nan 0.000 0.476 120 I N 0.663 121.428 120.570 0.324 0.000 2.181 120 I HA -0.395 3.775 4.170 -0.001 0.000 0.247 120 I C 2.391 178.605 176.117 0.162 0.000 1.081 120 I CA 1.946 63.404 61.300 0.264 0.000 1.340 120 I CB -1.277 36.917 38.000 0.324 0.000 1.036 120 I HN 0.278 nan 8.210 nan 0.000 0.417 121 K N 0.894 121.331 120.400 0.062 0.000 2.032 121 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 121 K C 2.169 178.800 176.600 0.052 0.000 1.048 121 K CA 1.491 57.794 56.287 0.028 0.000 0.927 121 K CB -0.076 32.396 32.500 -0.047 0.000 0.712 121 K HN 0.379 nan 8.250 nan 0.000 0.441 122 Q N 0.436 120.261 119.800 0.042 0.000 2.045 122 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 122 Q C 2.234 178.255 176.000 0.036 0.000 0.991 122 Q CA 2.141 57.971 55.803 0.045 0.000 0.851 122 Q CB -0.350 28.407 28.738 0.032 0.000 0.911 122 Q HN 0.426 nan 8.270 nan 0.000 0.418 123 I N 0.811 121.418 120.570 0.063 0.000 2.145 123 I HA -0.353 3.817 4.170 -0.001 0.000 0.244 123 I C 2.333 178.461 176.117 0.018 0.000 1.075 123 I CA 1.282 62.607 61.300 0.041 0.000 1.332 123 I CB -0.432 37.622 38.000 0.091 0.000 1.033 123 I HN 0.225 nan 8.210 nan 0.000 0.410 124 L N 0.104 121.362 121.223 0.058 0.000 1.989 124 L HA -0.262 4.077 4.340 -0.001 0.000 0.211 124 L C 2.326 179.208 176.870 0.021 0.000 1.071 124 L CA 1.521 56.391 54.840 0.050 0.000 0.749 124 L CB -0.854 41.267 42.059 0.102 0.000 0.890 124 L HN 0.300 nan 8.230 nan 0.000 0.431 125 D N 0.062 120.493 120.400 0.052 0.000 2.158 125 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 125 D C 1.999 178.258 176.300 -0.068 0.000 0.995 125 D CA 1.748 55.809 54.000 0.102 0.000 0.846 125 D CB -0.158 40.771 40.800 0.215 0.000 0.941 125 D HN 0.457 nan 8.370 nan 0.000 0.456 126 G N 0.850 109.513 108.800 -0.228 0.000 2.404 126 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 126 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 126 G C 1.932 176.724 174.900 -0.180 0.000 1.189 126 G CA 0.546 45.358 45.100 -0.479 0.000 0.789 126 G HN 0.198 nan 8.290 nan 0.000 0.533 127 V N 1.698 121.556 119.914 -0.093 0.000 2.332 127 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 127 V C 2.637 178.684 176.094 -0.079 0.000 1.055 127 V CA 2.168 64.421 62.300 -0.077 0.000 1.038 127 V CB -0.692 31.030 31.823 -0.168 0.000 0.651 127 V HN 0.463 nan 8.190 nan 0.000 0.450 128 N N -0.313 118.351 118.700 -0.060 0.000 2.061 128 N HA -0.278 4.461 4.740 -0.001 0.000 0.193 128 N C 1.769 177.349 175.510 0.117 0.000 1.030 128 N CA 2.177 55.235 53.050 0.015 0.000 0.856 128 N CB -0.475 38.055 38.487 0.072 0.000 1.023 128 N HN 0.581 nan 8.380 nan 0.000 0.424 129 Y N 0.958 121.278 120.300 0.034 0.000 2.053 129 Y HA -0.238 4.311 4.550 -0.001 0.000 0.277 129 Y C 1.997 177.962 175.900 0.108 0.000 1.159 129 Y CA 1.856 60.019 58.100 0.106 0.000 1.125 129 Y CB -0.615 37.914 38.460 0.115 0.000 0.969 129 Y HN 0.114 nan 8.280 nan 0.000 0.492 130 L N -0.973 120.396 121.223 0.243 0.000 1.929 130 L HA -0.390 3.950 4.340 -0.001 0.000 0.229 130 L C 2.428 179.382 176.870 0.141 0.000 1.086 130 L CA 1.897 56.864 54.840 0.212 0.000 0.798 130 L CB -1.340 40.907 42.059 0.314 0.000 0.898 130 L HN 0.249 nan 8.230 nan 0.000 0.436 131 H N -0.424 118.643 119.070 -0.005 0.000 2.414 131 H HA -0.212 4.343 4.556 -0.001 0.000 0.290 131 H C 2.311 177.615 175.328 -0.040 0.000 1.125 131 H CA 2.040 58.075 56.048 -0.022 0.000 1.207 131 H CB -1.094 28.670 29.762 0.004 0.000 1.356 131 H HN 0.388 nan 8.280 nan 0.000 0.494 132 T N 0.635 115.230 114.554 0.069 0.000 2.746 132 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 132 T C 1.690 176.343 174.700 -0.079 0.000 1.039 132 T CA 1.079 63.168 62.100 -0.018 0.000 1.142 132 T CB 0.032 68.861 68.868 -0.064 0.000 0.866 132 T HN 0.300 nan 8.240 nan 0.000 0.444 133 K N 0.931 121.248 120.400 -0.139 0.000 2.551 133 K HA 0.116 4.435 4.320 -0.001 0.000 0.192 133 K C 0.090 176.644 176.600 -0.077 0.000 1.027 133 K CA 0.120 56.326 56.287 -0.136 0.000 1.059 133 K CB 0.001 32.394 32.500 -0.179 0.000 0.831 133 K HN 0.268 nan 8.250 nan 0.000 0.508 134 K N 0.704 121.067 120.400 -0.063 0.000 3.619 134 K HA -0.153 4.166 4.320 -0.001 0.000 0.275 134 K C -0.915 175.622 176.600 -0.104 0.000 0.993 134 K CA 0.445 56.684 56.287 -0.079 0.000 0.787 134 K CB -1.241 31.227 32.500 -0.054 0.000 1.431 134 K HN 0.212 nan 8.250 nan 0.000 0.451 135 I N 0.116 120.606 120.570 -0.133 0.000 2.686 135 I HA 0.577 4.747 4.170 -0.001 0.000 0.295 135 I C -0.462 175.494 176.117 -0.269 0.000 1.114 135 I CA -1.096 60.122 61.300 -0.137 0.000 1.038 135 I CB 2.296 40.286 38.000 -0.017 0.000 1.238 135 I HN 0.237 nan 8.210 nan 0.000 0.420 136 A N 3.587 126.165 122.820 -0.403 0.000 2.304 136 A HA 0.350 4.670 4.320 -0.001 0.000 0.314 136 A C 0.451 177.744 177.584 -0.486 0.000 1.187 136 A CA -0.450 51.160 52.037 -0.713 0.000 0.810 136 A CB 0.448 18.431 19.000 -1.695 0.000 1.183 136 A HN 0.927 nan 8.150 nan 0.000 0.487 137 H N 2.732 121.616 119.070 -0.310 0.000 2.387 137 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 137 H C 0.288 175.555 175.328 -0.102 0.000 1.090 137 H CA 2.265 58.152 56.048 -0.268 0.000 1.332 137 H CB -0.063 29.536 29.762 -0.272 0.000 1.386 137 H HN 0.842 nan 8.280 nan 0.000 0.516 138 F N -0.280 119.758 119.950 0.146 0.000 2.987 138 F HA -0.257 4.270 4.527 0.000 0.000 0.309 138 F C 0.487 176.387 175.800 0.165 0.000 0.724 138 F CA 1.548 59.640 58.000 0.155 0.000 1.079 138 F CB -1.674 37.319 39.000 -0.013 0.000 1.432 138 F HN 0.334 nan 8.300 nan 0.000 0.351 139 D N 0.321 120.980 120.400 0.431 0.000 2.940 139 D HA 0.281 4.921 4.640 -0.001 0.000 0.366 139 D C -0.265 176.132 176.300 0.161 0.000 1.446 139 D CA -0.027 54.144 54.000 0.286 0.000 0.780 139 D CB 0.014 40.890 40.800 0.126 0.000 1.206 139 D HN 0.110 nan 8.370 nan 0.000 0.454 140 L N 2.175 123.425 121.223 0.045 0.000 2.369 140 L HA 0.323 4.662 4.340 -0.001 0.000 0.279 140 L C 0.305 177.015 176.870 -0.267 0.000 1.108 140 L CA 0.305 55.021 54.840 -0.206 0.000 0.852 140 L CB 0.249 42.237 42.059 -0.120 0.000 1.169 140 L HN 0.133 nan 8.230 nan 0.000 0.452 141 K N 2.319 122.452 120.400 -0.445 0.000 2.587 141 K HA 0.390 4.710 4.320 -0.001 0.000 0.276 141 K C -2.802 173.396 176.600 -0.670 0.000 0.956 141 K CA -1.618 54.168 56.287 -0.836 0.000 0.857 141 K CB 1.374 33.204 32.500 -1.116 0.000 1.431 141 K HN -0.116 nan 8.250 nan 0.000 0.420 142 P HA -0.322 nan 4.420 nan 0.000 0.218 142 P C 0.846 177.799 177.300 -0.579 0.000 1.152 142 P CA 2.127 64.610 63.100 -1.029 0.000 0.857 142 P CB 0.102 30.865 31.700 -1.561 0.000 0.787 143 E N -0.819 119.133 120.200 -0.413 0.000 2.418 143 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 143 E C 1.094 177.593 176.600 -0.169 0.000 1.026 143 E CA 1.182 57.450 56.400 -0.221 0.000 0.862 143 E CB -0.941 28.666 29.700 -0.156 0.000 0.799 143 E HN 0.341 nan 8.360 nan 0.000 0.518 144 N N 0.138 118.707 118.700 -0.218 0.000 2.203 144 N HA 0.179 4.919 4.740 -0.001 0.000 0.207 144 N C -0.693 174.736 175.510 -0.136 0.000 1.130 144 N CA -0.267 52.699 53.050 -0.140 0.000 0.861 144 N CB 0.677 39.082 38.487 -0.136 0.000 1.005 144 N HN 0.134 nan 8.380 nan 0.000 0.507 145 I N 2.113 122.586 120.570 -0.161 0.000 2.412 145 I HA 0.252 4.422 4.170 -0.001 0.000 0.279 145 I C -0.022 176.076 176.117 -0.032 0.000 1.063 145 I CA -0.010 61.230 61.300 -0.099 0.000 1.193 145 I CB 0.295 38.227 38.000 -0.114 0.000 1.370 145 I HN 0.009 nan 8.210 nan 0.000 0.479 146 M N 5.242 124.842 119.600 -0.000 0.000 2.116 146 M HA 0.541 5.021 4.480 -0.001 0.000 0.235 146 M C -0.085 176.237 176.300 0.037 0.000 1.193 146 M CA -0.521 54.795 55.300 0.026 0.000 0.959 146 M CB 1.119 33.739 32.600 0.033 0.000 1.313 146 M HN 0.260 nan 8.290 nan 0.000 0.530 147 L N 0.358 121.602 121.223 0.036 0.000 2.408 147 L HA 0.329 4.668 4.340 -0.001 0.000 0.268 147 L C 0.904 177.797 176.870 0.038 0.000 0.986 147 L CA -0.496 54.357 54.840 0.023 0.000 0.820 147 L CB 2.387 44.427 42.059 -0.030 0.000 1.303 147 L HN 0.610 nan 8.230 nan 0.000 0.411 148 L N 0.921 122.182 121.223 0.064 0.000 1.932 148 L HA -0.119 4.220 4.340 -0.001 0.000 0.217 148 L C 0.363 177.268 176.870 0.059 0.000 1.077 148 L CA 1.778 56.658 54.840 0.067 0.000 0.765 148 L CB 0.087 42.205 42.059 0.100 0.000 0.888 148 L HN 0.700 nan 8.230 nan 0.000 0.433 149 D N -1.721 118.727 120.400 0.080 0.000 2.593 149 D HA 0.135 4.774 4.640 -0.001 0.000 0.251 149 D C 0.528 176.834 176.300 0.011 0.000 1.140 149 D CA -0.555 53.478 54.000 0.054 0.000 0.855 149 D CB 1.260 42.101 40.800 0.068 0.000 1.267 149 D HN 0.120 nan 8.370 nan 0.000 0.532 150 K N 2.112 122.519 120.400 0.013 0.000 2.209 150 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 150 K C 0.360 176.978 176.600 0.029 0.000 1.048 150 K CA 0.670 56.953 56.287 -0.007 0.000 0.940 150 K CB -0.379 32.205 32.500 0.139 0.000 0.729 150 K HN 0.177 nan 8.250 nan 0.000 0.451 151 N N 2.042 120.771 118.700 0.048 0.000 2.944 151 N HA 0.088 4.828 4.740 -0.001 0.000 0.288 151 N C -0.762 174.765 175.510 0.029 0.000 1.334 151 N CA 0.458 53.541 53.050 0.055 0.000 1.063 151 N CB -0.498 38.019 38.487 0.049 0.000 1.386 151 N HN 0.468 nan 8.380 nan 0.000 0.552 152 I N -5.883 114.689 120.570 0.003 0.000 2.743 152 I HA 0.383 4.552 4.170 -0.001 0.000 0.292 152 I C -2.441 173.664 176.117 -0.020 0.000 1.343 152 I CA -2.193 59.089 61.300 -0.031 0.000 1.038 152 I CB 2.416 40.349 38.000 -0.110 0.000 1.311 152 I HN -0.246 nan 8.210 nan 0.000 0.426 153 P HA -0.144 nan 4.420 nan 0.000 0.219 153 P C 0.098 177.411 177.300 0.022 0.000 1.158 153 P CA 1.590 64.716 63.100 0.043 0.000 0.895 153 P CB 0.085 31.790 31.700 0.010 0.000 0.792 154 I N -1.464 119.044 120.570 -0.103 0.000 2.495 154 I HA 0.328 4.497 4.170 -0.001 0.000 0.277 154 I C -2.393 173.534 176.117 -0.317 0.000 1.045 154 I CA -3.672 57.505 61.300 -0.206 0.000 1.135 154 I CB 0.872 38.714 38.000 -0.263 0.000 1.241 154 I HN -0.221 nan 8.210 nan 0.000 0.469 155 P HA 0.098 nan 4.420 nan 0.000 0.271 155 P C -0.626 176.494 177.300 -0.301 0.000 1.233 155 P CA 0.057 62.945 63.100 -0.353 0.000 0.789 155 P CB 0.345 31.808 31.700 -0.394 0.000 0.951 156 H N 1.577 120.611 119.070 -0.059 0.000 2.690 156 H HA 0.218 4.773 4.556 -0.001 0.000 0.289 156 H C 0.312 175.619 175.328 -0.035 0.000 1.089 156 H CA -0.583 55.445 56.048 -0.033 0.000 1.299 156 H CB -0.065 29.693 29.762 -0.005 0.000 1.405 156 H HN 0.246 nan 8.280 nan 0.000 0.463 157 I N 3.563 124.179 120.570 0.076 0.000 2.692 157 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 157 I C 0.639 176.767 176.117 0.017 0.000 1.159 157 I CA 0.627 61.962 61.300 0.058 0.000 1.423 157 I CB 0.251 38.299 38.000 0.080 0.000 1.380 157 I HN 0.239 nan 8.210 nan 0.000 0.580 158 K N 6.977 127.390 120.400 0.023 0.000 2.507 158 K HA 0.453 4.773 4.320 -0.001 0.000 0.252 158 K C -1.197 175.427 176.600 0.040 0.000 0.943 158 K CA -0.621 55.679 56.287 0.021 0.000 0.808 158 K CB 1.761 34.280 32.500 0.032 0.000 1.142 158 K HN 0.443 nan 8.250 nan 0.000 0.426 159 L N 5.610 126.871 121.223 0.063 0.000 2.349 159 L HA 0.492 4.831 4.340 -0.001 0.000 0.275 159 L C 0.884 177.934 176.870 0.300 0.000 1.115 159 L CA -0.422 54.476 54.840 0.096 0.000 0.820 159 L CB 0.170 42.277 42.059 0.079 0.000 1.135 159 L HN 0.599 nan 8.230 nan 0.000 0.445 160 I N -1.436 119.301 120.570 0.278 0.000 3.567 160 I HA 0.569 4.739 4.170 -0.001 0.000 0.302 160 I C -0.722 175.604 176.117 0.349 0.000 1.158 160 I CA -0.832 60.706 61.300 0.397 0.000 1.027 160 I CB 1.828 39.944 38.000 0.194 0.000 1.363 160 I HN 0.498 nan 8.210 nan 0.000 0.480 161 D N 0.898 121.473 120.400 0.292 0.000 4.201 161 D HA -0.204 4.435 4.640 -0.001 0.000 0.238 161 D C -1.066 175.198 176.300 -0.059 0.000 1.070 161 D CA 0.691 54.771 54.000 0.134 0.000 1.208 161 D CB -0.469 40.369 40.800 0.062 0.000 0.825 161 D HN 0.541 nan 8.370 nan 0.000 0.404 162 F N 1.155 121.022 119.950 -0.138 0.000 2.850 162 F HA 0.364 4.891 4.527 -0.001 0.000 0.306 162 F C 1.960 177.653 175.800 -0.178 0.000 1.162 162 F CA 0.098 57.949 58.000 -0.249 0.000 1.327 162 F CB 0.831 39.727 39.000 -0.174 0.000 0.953 162 F HN 0.337 nan 8.300 nan 0.000 0.507 163 G N -0.061 108.716 108.800 -0.037 0.000 2.394 163 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 163 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 163 G C 1.506 176.364 174.900 -0.071 0.000 1.165 163 G CA 0.348 45.432 45.100 -0.026 0.000 0.784 163 G HN 0.357 nan 8.290 nan 0.000 0.535 164 L N 0.983 122.117 121.223 -0.149 0.000 2.591 164 L HA 0.304 4.643 4.340 -0.001 0.000 0.228 164 L C 1.712 178.500 176.870 -0.137 0.000 1.133 164 L CA -0.436 54.271 54.840 -0.222 0.000 0.880 164 L CB -0.173 41.703 42.059 -0.305 0.000 1.033 164 L HN 0.209 nan 8.230 nan 0.000 0.450 165 A N -0.242 122.484 122.820 -0.157 0.000 2.511 165 A HA 0.170 4.489 4.320 -0.001 0.000 0.242 165 A C -0.349 177.254 177.584 0.032 0.000 1.069 165 A CA 0.360 52.338 52.037 -0.099 0.000 0.763 165 A CB 0.004 18.961 19.000 -0.072 0.000 1.001 165 A HN 0.291 nan 8.150 nan 0.000 0.498 166 H N 1.021 120.057 119.070 -0.056 0.000 2.865 166 H HA 0.300 4.855 4.556 -0.001 0.000 0.362 166 H C -1.134 174.104 175.328 -0.150 0.000 1.114 166 H CA -0.471 55.515 56.048 -0.103 0.000 1.208 166 H CB 1.519 31.198 29.762 -0.139 0.000 1.727 166 H HN 0.841 nan 8.280 nan 0.000 0.534 167 E N 4.793 124.908 120.200 -0.142 0.000 2.105 167 E HA 0.155 4.505 4.350 -0.001 0.000 0.285 167 E C -0.365 176.263 176.600 0.047 0.000 1.055 167 E CA -0.694 55.668 56.400 -0.063 0.000 0.843 167 E CB 0.378 30.011 29.700 -0.111 0.000 1.067 167 E HN 0.339 nan 8.360 nan 0.000 0.398 168 I N 4.476 125.052 120.570 0.010 0.000 2.588 168 I HA -0.006 4.163 4.170 -0.001 0.000 0.283 168 I C 0.290 176.417 176.117 0.016 0.000 1.119 168 I CA 0.711 62.026 61.300 0.025 0.000 1.419 168 I CB 0.877 38.870 38.000 -0.013 0.000 1.394 168 I HN 0.529 nan 8.210 nan 0.000 0.562 169 E N 4.553 124.775 120.200 0.037 0.000 2.244 169 E HA 0.339 4.689 4.350 -0.001 0.000 0.266 169 E C -1.291 175.328 176.600 0.033 0.000 0.914 169 E CA -0.965 55.452 56.400 0.028 0.000 0.794 169 E CB 1.160 30.881 29.700 0.035 0.000 1.210 169 E HN 0.405 nan 8.360 nan 0.000 0.414 170 D N 0.472 120.886 120.400 0.023 0.000 2.345 170 D HA 0.200 4.840 4.640 -0.001 0.000 0.247 170 D C 1.019 177.335 176.300 0.027 0.000 1.108 170 D CA 0.541 54.556 54.000 0.024 0.000 0.894 170 D CB 1.106 41.916 40.800 0.017 0.000 1.203 170 D HN 0.743 nan 8.370 nan 0.000 0.430 171 G N 1.109 109.926 108.800 0.028 0.000 2.212 171 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.267 171 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.267 171 G C 0.101 175.020 174.900 0.031 0.000 1.002 171 G CA 0.361 45.476 45.100 0.026 0.000 0.729 171 G HN 0.444 nan 8.290 nan 0.000 0.517 172 V N 0.592 120.532 119.914 0.044 0.000 2.305 172 V HA 0.375 4.495 4.120 -0.001 0.000 0.275 172 V C 0.487 176.630 176.094 0.082 0.000 1.020 172 V CA -0.861 61.474 62.300 0.059 0.000 0.811 172 V CB 1.493 33.356 31.823 0.066 0.000 1.031 172 V HN 0.479 nan 8.190 nan 0.000 0.439 173 E N 3.777 124.014 120.200 0.063 0.000 2.413 173 E HA 0.253 4.603 4.350 -0.001 0.000 0.263 173 E C -1.431 175.243 176.600 0.123 0.000 1.015 173 E CA -0.138 56.296 56.400 0.057 0.000 0.916 173 E CB 0.756 30.452 29.700 -0.007 0.000 0.947 173 E HN 0.512 nan 8.360 nan 0.000 0.440 174 F N 4.004 123.905 119.950 -0.081 0.000 2.653 174 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 174 F C -1.487 174.210 175.800 -0.173 0.000 1.195 174 F CA -0.594 57.335 58.000 -0.119 0.000 0.993 174 F CB 0.977 39.889 39.000 -0.146 0.000 1.259 174 F HN 0.306 nan 8.300 nan 0.000 0.478 175 K N 4.254 124.109 120.400 -0.908 0.000 2.443 175 K HA 0.699 5.019 4.320 -0.001 0.000 0.251 175 K C -1.547 174.505 176.600 -0.913 0.000 0.972 175 K CA -1.429 54.322 56.287 -0.893 0.000 0.833 175 K CB 2.629 34.585 32.500 -0.907 0.000 1.317 175 K HN 0.608 nan 8.250 nan 0.000 0.441 176 N N 0.481 118.833 118.700 -0.580 0.000 4.046 176 N HA 0.273 5.013 4.740 -0.001 0.000 0.217 176 N C -2.086 173.215 175.510 -0.348 0.000 1.317 176 N CA -0.603 52.303 53.050 -0.240 0.000 0.871 176 N CB 1.052 39.392 38.487 -0.244 0.000 1.461 176 N HN 0.584 nan 8.380 nan 0.000 0.489 177 I N 2.553 122.988 120.570 -0.226 0.000 2.382 177 I HA 0.570 4.740 4.170 -0.001 0.000 0.285 177 I C -0.892 175.111 176.117 -0.190 0.000 1.007 177 I CA -0.674 60.423 61.300 -0.339 0.000 1.142 177 I CB 0.342 38.213 38.000 -0.215 0.000 1.289 177 I HN 0.474 nan 8.210 nan 0.000 0.453 178 F N 3.400 123.304 119.950 -0.077 0.000 2.779 178 F HA 0.939 5.465 4.527 -0.002 0.000 0.316 178 F C 0.079 175.867 175.800 -0.019 0.000 1.164 178 F CA -1.106 56.872 58.000 -0.036 0.000 0.924 178 F CB 0.551 39.541 39.000 -0.018 0.000 1.348 178 F HN 0.704 nan 8.300 nan 0.000 0.467 179 G N 0.205 109.247 108.800 0.404 0.000 2.796 179 G HA2 0.097 4.056 3.960 -0.001 0.000 0.571 179 G HA3 0.097 4.056 3.960 -0.001 0.000 0.571 179 G C -0.721 174.282 174.900 0.172 0.000 1.370 179 G CA -0.565 44.711 45.100 0.292 0.000 0.856 179 G HN 1.043 nan 8.290 nan 0.000 0.538 180 T N 2.897 117.567 114.554 0.193 0.000 2.853 180 T HA 0.395 4.744 4.350 -0.001 0.000 0.298 180 T C -0.644 174.162 174.700 0.177 0.000 0.978 180 T CA 0.215 62.438 62.100 0.204 0.000 1.152 180 T CB 1.239 70.308 68.868 0.335 0.000 0.914 180 T HN 0.412 nan 8.240 nan 0.000 0.539 181 P HA -0.170 nan 4.420 nan 0.000 0.216 181 P C 1.432 178.736 177.300 0.006 0.000 1.154 181 P CA 0.968 64.081 63.100 0.021 0.000 0.865 181 P CB 0.245 31.949 31.700 0.007 0.000 0.789 182 E N -1.448 118.758 120.200 0.010 0.000 2.077 182 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 182 E C 1.037 177.472 176.600 -0.276 0.000 0.989 182 E CA 1.043 57.336 56.400 -0.179 0.000 0.800 182 E CB -0.289 29.190 29.700 -0.369 0.000 0.746 182 E HN 0.229 nan 8.360 nan 0.000 0.452 183 F N 0.257 120.289 119.950 0.137 0.000 2.727 183 F HA 0.124 4.650 4.527 -0.002 0.000 0.302 183 F C 0.487 176.408 175.800 0.202 0.000 1.097 183 F CA -0.462 57.659 58.000 0.203 0.000 1.330 183 F CB 0.266 39.357 39.000 0.151 0.000 1.084 183 F HN -0.162 nan 8.300 nan 0.000 0.578 184 V N -0.619 119.396 119.914 0.169 0.000 2.775 184 V HA 0.737 4.856 4.120 -0.001 0.000 0.299 184 V C 0.501 176.325 176.094 -0.449 0.000 1.062 184 V CA -1.491 60.786 62.300 -0.039 0.000 1.063 184 V CB 0.471 32.221 31.823 -0.122 0.000 0.994 184 V HN 0.099 nan 8.190 nan 0.000 0.483 185 A N 3.934 126.371 122.820 -0.638 0.000 2.246 185 A HA 0.695 5.015 4.320 -0.001 0.000 0.291 185 A C -1.408 175.582 177.584 -0.990 0.000 1.103 185 A CA -1.498 49.711 52.037 -1.379 0.000 0.844 185 A CB 0.184 18.764 19.000 -0.700 0.000 1.136 185 A HN 0.712 nan 8.150 nan 0.000 0.500 186 P HA -0.167 nan 4.420 nan 0.000 0.215 186 P C 1.238 178.299 177.300 -0.399 0.000 1.157 186 P CA 1.598 64.326 63.100 -0.620 0.000 0.863 186 P CB -0.024 31.361 31.700 -0.526 0.000 0.787 187 E N -0.025 119.978 120.200 -0.329 0.000 2.339 187 E HA -0.203 4.147 4.350 -0.001 0.000 0.201 187 E C 1.714 178.140 176.600 -0.289 0.000 1.015 187 E CA 1.286 57.540 56.400 -0.243 0.000 0.841 187 E CB -1.108 28.492 29.700 -0.166 0.000 0.754 187 E HN 0.318 nan 8.360 nan 0.000 0.508 188 I N 0.684 121.041 120.570 -0.356 0.000 2.364 188 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 188 I C 2.563 178.486 176.117 -0.324 0.000 1.082 188 I CA 0.432 61.481 61.300 -0.418 0.000 1.401 188 I CB -0.232 37.453 38.000 -0.525 0.000 1.126 188 I HN -0.093 nan 8.210 nan 0.000 0.429 189 V N 1.557 121.279 119.914 -0.320 0.000 2.278 189 V HA -0.305 3.815 4.120 -0.001 0.000 0.251 189 V C 0.606 176.590 176.094 -0.184 0.000 1.062 189 V CA 2.113 64.263 62.300 -0.251 0.000 1.038 189 V CB -1.255 30.406 31.823 -0.270 0.000 0.646 189 V HN 0.529 nan 8.190 nan 0.000 0.447 190 N N -0.258 118.334 118.700 -0.180 0.000 3.052 190 N HA 0.172 4.911 4.740 -0.001 0.000 0.302 190 N C -0.030 175.442 175.510 -0.064 0.000 1.332 190 N CA -0.373 52.608 53.050 -0.114 0.000 1.129 190 N CB -0.588 37.827 38.487 -0.121 0.000 1.436 190 N HN 0.442 nan 8.380 nan 0.000 0.536 191 Y N 0.933 121.098 120.300 -0.226 0.000 3.063 191 Y HA -0.358 4.193 4.550 0.002 0.000 0.222 191 Y C -0.346 175.430 175.900 -0.208 0.000 1.071 191 Y CA 0.492 58.451 58.100 -0.236 0.000 0.749 191 Y CB -1.076 37.266 38.460 -0.196 0.000 1.094 191 Y HN 0.396 nan 8.280 nan 0.000 0.397 192 E N 3.382 123.399 120.200 -0.305 0.000 2.339 192 E HA 0.438 4.788 4.350 -0.001 0.000 0.262 192 E C -2.566 173.839 176.600 -0.326 0.000 0.934 192 E CA -2.666 53.551 56.400 -0.306 0.000 0.802 192 E CB 1.437 31.022 29.700 -0.192 0.000 1.275 192 E HN 0.092 nan 8.360 nan 0.000 0.427 193 P HA -0.064 nan 4.420 nan 0.000 0.260 193 P C -1.033 176.204 177.300 -0.105 0.000 1.172 193 P CA 0.814 63.811 63.100 -0.172 0.000 0.760 193 P CB 0.254 31.893 31.700 -0.100 0.000 0.773 194 L N 3.148 124.340 121.223 -0.052 0.000 2.322 194 L HA 0.817 5.156 4.340 -0.001 0.000 0.279 194 L C 1.052 178.086 176.870 0.272 0.000 1.036 194 L CA -0.184 54.707 54.840 0.085 0.000 0.807 194 L CB 1.773 43.841 42.059 0.016 0.000 1.226 194 L HN 0.466 nan 8.230 nan 0.000 0.433 195 G N 0.885 109.879 108.800 0.323 0.000 2.721 195 G HA2 0.437 4.397 3.960 -0.001 0.000 0.296 195 G HA3 0.437 4.397 3.960 -0.001 0.000 0.296 195 G C 0.294 175.319 174.900 0.210 0.000 1.383 195 G CA -0.786 44.465 45.100 0.252 0.000 0.788 195 G HN 0.510 nan 8.290 nan 0.000 0.500 196 L N -0.164 121.053 121.223 -0.009 0.000 2.189 196 L HA -0.123 4.216 4.340 -0.001 0.000 0.214 196 L C 2.701 179.632 176.870 0.102 0.000 1.097 196 L CA 1.464 56.193 54.840 -0.185 0.000 0.764 196 L CB -0.398 41.428 42.059 -0.388 0.000 0.900 196 L HN 0.610 nan 8.230 nan 0.000 0.436 197 E N 0.672 120.962 120.200 0.150 0.000 2.108 197 E HA -0.315 4.035 4.350 -0.001 0.000 0.203 197 E C 2.274 179.021 176.600 0.244 0.000 1.022 197 E CA 1.664 58.178 56.400 0.188 0.000 0.823 197 E CB -0.493 29.297 29.700 0.150 0.000 0.744 197 E HN 0.538 nan 8.360 nan 0.000 0.456 198 A N 1.662 124.651 122.820 0.282 0.000 1.863 198 A HA -0.353 3.967 4.320 -0.001 0.000 0.218 198 A C 1.916 179.717 177.584 0.362 0.000 1.233 198 A CA 2.267 54.508 52.037 0.340 0.000 0.655 198 A CB -1.082 18.253 19.000 0.557 0.000 0.839 198 A HN 0.200 nan 8.150 nan 0.000 0.454 199 D N -0.813 119.790 120.400 0.338 0.000 2.220 199 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 199 D C 1.935 178.389 176.300 0.256 0.000 1.001 199 D CA 1.596 55.772 54.000 0.294 0.000 0.875 199 D CB -0.285 40.698 40.800 0.305 0.000 0.921 199 D HN 0.346 nan 8.370 nan 0.000 0.454 200 M N -0.832 118.921 119.600 0.256 0.000 2.132 200 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 200 M C 2.180 178.583 176.300 0.173 0.000 1.065 200 M CA 0.781 56.182 55.300 0.169 0.000 1.122 200 M CB -1.380 31.310 32.600 0.149 0.000 1.365 200 M HN 0.332 nan 8.290 nan 0.000 0.411 201 W N 1.883 123.224 121.300 0.067 0.000 2.302 201 W HA -0.245 4.414 4.660 -0.001 0.000 0.320 201 W C 2.111 178.675 176.519 0.076 0.000 1.241 201 W CA 2.284 59.659 57.345 0.049 0.000 1.264 201 W CB -0.700 28.788 29.460 0.048 0.000 1.154 201 W HN 0.259 nan 8.180 nan 0.000 0.483 202 S N 1.276 117.229 115.700 0.423 0.000 2.365 202 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 202 S C 1.841 176.557 174.600 0.193 0.000 1.039 202 S CA 1.851 60.264 58.200 0.356 0.000 1.033 202 S CB -0.737 62.662 63.200 0.331 0.000 0.887 202 S HN 0.187 nan 8.310 nan 0.000 0.447 203 I N 2.065 122.708 120.570 0.122 0.000 2.151 203 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 203 I C 2.720 178.854 176.117 0.028 0.000 1.080 203 I CA 1.794 63.143 61.300 0.080 0.000 1.339 203 I CB -2.246 35.777 38.000 0.038 0.000 1.039 203 I HN 0.383 nan 8.210 nan 0.000 0.409 204 G N 1.135 109.866 108.800 -0.115 0.000 2.480 204 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 204 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 204 G C 1.848 176.692 174.900 -0.093 0.000 1.200 204 G CA 1.339 46.311 45.100 -0.213 0.000 0.782 204 G HN 0.268 nan 8.290 nan 0.000 0.554 205 V N 1.728 121.567 119.914 -0.125 0.000 2.278 205 V HA -0.248 3.871 4.120 -0.001 0.000 0.251 205 V C 2.856 179.053 176.094 0.172 0.000 1.062 205 V CA 1.640 63.919 62.300 -0.035 0.000 1.038 205 V CB -0.463 31.399 31.823 0.065 0.000 0.646 205 V HN 0.325 nan 8.190 nan 0.000 0.447 206 I N 0.223 120.955 120.570 0.271 0.000 2.142 206 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 206 I C 2.564 178.886 176.117 0.341 0.000 1.078 206 I CA 2.243 63.765 61.300 0.371 0.000 1.343 206 I CB -1.861 36.316 38.000 0.295 0.000 1.046 206 I HN 0.361 nan 8.210 nan 0.000 0.405 207 T N 0.477 115.192 114.554 0.269 0.000 2.684 207 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 207 T C 1.880 176.718 174.700 0.230 0.000 1.036 207 T CA 1.560 63.822 62.100 0.270 0.000 1.148 207 T CB -0.637 68.395 68.868 0.274 0.000 0.863 207 T HN 0.267 nan 8.240 nan 0.000 0.436 208 Y N 1.754 122.098 120.300 0.073 0.000 2.097 208 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 208 Y C 2.087 178.017 175.900 0.050 0.000 1.152 208 Y CA 0.919 59.072 58.100 0.088 0.000 1.136 208 Y CB -0.592 37.836 38.460 -0.053 0.000 0.975 208 Y HN 0.185 nan 8.280 nan 0.000 0.498 209 I N -0.433 120.362 120.570 0.374 0.000 2.179 209 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 209 I C 2.589 178.742 176.117 0.060 0.000 1.088 209 I CA 1.600 63.044 61.300 0.240 0.000 1.357 209 I CB -0.623 37.578 38.000 0.335 0.000 1.051 209 I HN 0.318 nan 8.210 nan 0.000 0.409 210 L N 0.716 121.987 121.223 0.080 0.000 1.990 210 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 210 L C 2.523 179.351 176.870 -0.069 0.000 1.072 210 L CA 1.727 56.525 54.840 -0.070 0.000 0.755 210 L CB -0.152 41.954 42.059 0.079 0.000 0.889 210 L HN 0.199 nan 8.230 nan 0.000 0.432 211 L N -0.769 120.443 121.223 -0.018 0.000 1.961 211 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 211 L C 2.876 179.625 176.870 -0.201 0.000 1.075 211 L CA 1.670 56.466 54.840 -0.074 0.000 0.749 211 L CB -0.977 41.040 42.059 -0.070 0.000 0.890 211 L HN 0.436 nan 8.230 nan 0.000 0.433 212 S N -0.570 114.893 115.700 -0.395 0.000 2.371 212 S HA -0.018 4.451 4.470 -0.001 0.000 0.224 212 S C 1.640 176.131 174.600 -0.182 0.000 1.029 212 S CA 0.863 58.773 58.200 -0.484 0.000 0.978 212 S CB -0.118 62.473 63.200 -1.016 0.000 0.833 212 S HN 0.656 nan 8.310 nan 0.000 0.466 213 G N 0.622 109.339 108.800 -0.137 0.000 2.159 213 G HA2 0.087 4.047 3.960 -0.001 0.000 0.227 213 G HA3 0.087 4.047 3.960 -0.001 0.000 0.227 213 G C 0.035 174.887 174.900 -0.080 0.000 0.986 213 G CA -0.041 45.011 45.100 -0.080 0.000 0.651 213 G HN 1.363 nan 8.290 nan 0.000 0.523 214 A N -0.367 122.370 122.820 -0.139 0.000 2.365 214 A HA 0.877 5.196 4.320 -0.001 0.000 0.318 214 A C 0.186 177.771 177.584 0.002 0.000 1.091 214 A CA 0.525 52.446 52.037 -0.193 0.000 0.763 214 A CB 1.703 20.297 19.000 -0.677 0.000 1.248 214 A HN 1.429 nan 8.150 nan 0.000 0.442 215 S N 2.501 118.117 115.700 -0.141 0.000 2.475 215 S HA 0.446 4.915 4.470 -0.001 0.000 0.281 215 S C -1.024 173.208 174.600 -0.613 0.000 1.198 215 S CA -1.538 56.486 58.200 -0.294 0.000 1.063 215 S CB 0.728 63.798 63.200 -0.218 0.000 0.972 215 S HN 0.551 nan 8.310 nan 0.000 0.486 216 P HA -0.113 nan 4.420 nan 0.000 0.216 216 P C 0.454 177.069 177.300 -1.141 0.000 1.150 216 P CA 1.592 63.711 63.100 -1.636 0.000 0.843 216 P CB -0.024 30.313 31.700 -2.272 0.000 0.787 217 F N -2.191 117.556 119.950 -0.338 0.000 2.728 217 F HA 0.270 4.796 4.527 -0.001 0.000 0.314 217 F C 1.070 176.785 175.800 -0.141 0.000 1.094 217 F CA -0.903 56.995 58.000 -0.170 0.000 1.217 217 F CB -0.714 38.231 39.000 -0.092 0.000 1.056 217 F HN -0.244 nan 8.300 nan 0.000 0.577 218 L N 2.116 123.307 121.223 -0.054 0.000 2.660 218 L HA 0.330 4.670 4.340 -0.001 0.000 0.272 218 L C 0.569 177.430 176.870 -0.016 0.000 1.194 218 L CA 0.143 54.957 54.840 -0.044 0.000 0.945 218 L CB -0.502 41.511 42.059 -0.076 0.000 1.212 218 L HN 0.188 nan 8.230 nan 0.000 0.490 219 G N 3.270 112.073 108.800 0.006 0.000 2.601 219 G HA2 0.242 4.202 3.960 -0.001 0.000 0.317 219 G HA3 0.242 4.202 3.960 -0.001 0.000 0.317 219 G C 0.248 175.152 174.900 0.006 0.000 1.246 219 G CA -0.295 44.810 45.100 0.010 0.000 1.012 219 G HN 0.651 nan 8.290 nan 0.000 0.494 220 D N -0.715 119.690 120.400 0.008 0.000 2.219 220 D HA -0.018 4.622 4.640 -0.001 0.000 0.205 220 D C 1.230 177.534 176.300 0.007 0.000 0.970 220 D CA 1.641 55.647 54.000 0.009 0.000 0.851 220 D CB 0.186 40.992 40.800 0.010 0.000 0.943 220 D HN 0.482 nan 8.370 nan 0.000 0.488 221 T N -3.164 111.392 114.554 0.004 0.000 2.916 221 T HA 0.275 4.624 4.350 -0.001 0.000 0.305 221 T C 0.646 175.344 174.700 -0.003 0.000 1.119 221 T CA -0.940 61.161 62.100 0.001 0.000 1.008 221 T CB 3.182 72.049 68.868 -0.001 0.000 1.129 221 T HN -0.211 nan 8.240 nan 0.000 0.480 222 K N 0.997 121.393 120.400 -0.005 0.000 2.034 222 K HA -0.327 3.993 4.320 -0.001 0.000 0.214 222 K C 2.160 178.747 176.600 -0.021 0.000 1.051 222 K CA 2.307 58.586 56.287 -0.013 0.000 0.931 222 K CB -0.354 32.137 32.500 -0.014 0.000 0.715 222 K HN 0.786 nan 8.250 nan 0.000 0.446 223 Q N 0.644 120.431 119.800 -0.020 0.000 2.103 223 Q HA -0.333 4.007 4.340 -0.001 0.000 0.213 223 Q C 2.069 178.056 176.000 -0.022 0.000 1.008 223 Q CA 2.555 58.343 55.803 -0.024 0.000 0.879 223 Q CB -0.253 28.474 28.738 -0.018 0.000 0.946 223 Q HN 0.582 nan 8.270 nan 0.000 0.413 224 E N -0.961 119.231 120.200 -0.012 0.000 2.017 224 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 224 E C 1.941 178.541 176.600 -0.000 0.000 0.997 224 E CA 1.941 58.339 56.400 -0.004 0.000 0.804 224 E CB -0.077 29.625 29.700 0.003 0.000 0.757 224 E HN 0.490 nan 8.360 nan 0.000 0.448 225 T N 2.112 116.666 114.554 -0.000 0.000 2.570 225 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 225 T C 1.940 176.623 174.700 -0.029 0.000 1.071 225 T CA 1.868 63.972 62.100 0.007 0.000 1.172 225 T CB -0.591 68.275 68.868 -0.003 0.000 0.864 225 T HN 0.187 nan 8.240 nan 0.000 0.421 226 L N 0.987 122.173 121.223 -0.061 0.000 2.123 226 L HA -0.274 4.065 4.340 -0.001 0.000 0.217 226 L C 3.022 179.831 176.870 -0.102 0.000 1.081 226 L CA 1.558 56.336 54.840 -0.104 0.000 0.772 226 L CB -0.936 41.066 42.059 -0.095 0.000 0.890 226 L HN 0.308 nan 8.230 nan 0.000 0.437 227 A N 0.114 122.899 122.820 -0.057 0.000 1.898 227 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 227 A C 2.117 179.686 177.584 -0.025 0.000 1.181 227 A CA 1.714 53.726 52.037 -0.042 0.000 0.620 227 A CB -0.516 18.472 19.000 -0.020 0.000 0.819 227 A HN 0.483 nan 8.150 nan 0.000 0.442 228 N N 0.189 118.898 118.700 0.015 0.000 2.084 228 N HA -0.125 4.614 4.740 -0.001 0.000 0.190 228 N C 1.782 177.298 175.510 0.010 0.000 1.030 228 N CA 1.711 54.831 53.050 0.118 0.000 0.849 228 N CB -0.391 38.252 38.487 0.259 0.000 1.012 228 N HN 0.548 nan 8.380 nan 0.000 0.423 229 I N 1.255 121.678 120.570 -0.244 0.000 2.142 229 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 229 I C 2.606 178.522 176.117 -0.334 0.000 1.078 229 I CA 1.533 62.491 61.300 -0.570 0.000 1.343 229 I CB -0.725 36.933 38.000 -0.570 0.000 1.046 229 I HN 0.270 nan 8.210 nan 0.000 0.405 230 T N -1.393 113.022 114.554 -0.232 0.000 2.708 230 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 230 T C 1.855 176.507 174.700 -0.080 0.000 1.037 230 T CA 1.527 63.526 62.100 -0.169 0.000 1.146 230 T CB -0.816 67.971 68.868 -0.135 0.000 0.865 230 T HN 0.441 nan 8.240 nan 0.000 0.435 231 S N 0.924 116.603 115.700 -0.035 0.000 2.607 231 S HA 0.196 4.665 4.470 -0.001 0.000 0.224 231 S C 0.801 175.449 174.600 0.080 0.000 0.969 231 S CA 0.093 58.303 58.200 0.016 0.000 0.927 231 S CB -0.883 62.330 63.200 0.022 0.000 0.772 231 S HN 0.698 nan 8.310 nan 0.000 0.533 232 V N 1.065 121.051 119.914 0.122 0.000 5.957 232 V HA -0.183 3.937 4.120 -0.001 0.000 0.225 232 V C 0.009 176.327 176.094 0.374 0.000 0.661 232 V CA 0.909 63.406 62.300 0.329 0.000 0.571 232 V CB -2.841 29.168 31.823 0.310 0.000 0.361 232 V HN 0.615 nan 8.190 nan 0.000 0.495 233 S N 3.378 119.345 115.700 0.445 0.000 2.601 233 S HA 0.788 5.258 4.470 -0.001 0.000 0.312 233 S C -0.539 174.186 174.600 0.207 0.000 1.107 233 S CA -0.554 57.785 58.200 0.231 0.000 1.129 233 S CB 1.115 64.391 63.200 0.126 0.000 0.982 233 S HN 0.969 nan 8.310 nan 0.000 0.469 234 Y N 0.292 120.499 120.300 -0.155 0.000 2.655 234 Y HA 0.848 5.397 4.550 -0.001 0.000 0.336 234 Y C -1.143 174.534 175.900 -0.371 0.000 1.154 234 Y CA -1.438 56.410 58.100 -0.422 0.000 1.055 234 Y CB 0.780 38.710 38.460 -0.884 0.000 1.295 234 Y HN 0.491 nan 8.280 nan 0.000 0.465 235 D N -0.326 119.854 120.400 -0.368 0.000 2.636 235 D HA 0.429 5.069 4.640 -0.001 0.000 0.275 235 D C -1.664 174.362 176.300 -0.456 0.000 1.130 235 D CA -0.684 53.043 54.000 -0.454 0.000 1.031 235 D CB 1.233 41.917 40.800 -0.192 0.000 1.451 235 D HN 0.353 nan 8.370 nan 0.000 0.505 236 F N 0.408 120.193 119.950 -0.276 0.000 2.550 236 F HA 0.246 4.773 4.527 -0.000 0.000 0.312 236 F C 0.271 175.952 175.800 -0.198 0.000 1.256 236 F CA -0.964 56.595 58.000 -0.734 0.000 1.182 236 F CB 0.038 38.556 39.000 -0.802 0.000 1.383 236 F HN 0.202 nan 8.300 nan 0.000 0.541 237 D N 1.865 122.468 120.400 0.337 0.000 2.581 237 D HA -0.098 4.541 4.640 -0.001 0.000 0.238 237 D C 1.340 177.928 176.300 0.480 0.000 1.145 237 D CA 0.565 54.834 54.000 0.448 0.000 0.866 237 D CB 0.908 42.078 40.800 0.618 0.000 1.151 237 D HN 0.367 nan 8.370 nan 0.000 0.500 238 E N 2.780 123.101 120.200 0.202 0.000 2.267 238 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 238 E C 1.429 177.980 176.600 -0.081 0.000 0.998 238 E CA 0.458 56.900 56.400 0.070 0.000 0.830 238 E CB 0.032 29.731 29.700 -0.001 0.000 0.751 238 E HN 0.707 nan 8.360 nan 0.000 0.491 239 E N -0.797 119.302 120.200 -0.167 0.000 2.401 239 E HA -0.160 4.190 4.350 -0.001 0.000 0.199 239 E C 0.563 176.571 176.600 -0.985 0.000 1.023 239 E CA 0.759 56.800 56.400 -0.598 0.000 0.859 239 E CB 0.099 29.334 29.700 -0.776 0.000 0.780 239 E HN 0.212 nan 8.360 nan 0.000 0.523 240 F N -2.476 117.451 119.950 -0.037 0.000 2.675 240 F HA 0.210 4.737 4.527 -0.001 0.000 0.315 240 F C 0.732 176.284 175.800 -0.412 0.000 0.888 240 F CA -0.528 57.332 58.000 -0.233 0.000 1.100 240 F CB 0.214 39.000 39.000 -0.358 0.000 0.908 240 F HN -0.103 nan 8.300 nan 0.000 0.657 241 F N 1.122 121.104 119.950 0.053 0.000 2.660 241 F HA 0.189 4.715 4.527 -0.001 0.000 0.297 241 F C 1.776 177.466 175.800 -0.183 0.000 1.132 241 F CA -0.159 57.808 58.000 -0.056 0.000 1.372 241 F CB -0.618 38.373 39.000 -0.015 0.000 1.003 241 F HN -0.066 nan 8.300 nan 0.000 0.524 242 S N -1.533 113.994 115.700 -0.288 0.000 2.660 242 S HA -0.017 4.452 4.470 -0.001 0.000 0.223 242 S C 0.989 175.261 174.600 -0.548 0.000 0.963 242 S CA 0.458 58.396 58.200 -0.437 0.000 0.932 242 S CB -0.638 62.230 63.200 -0.553 0.000 0.775 242 S HN 0.476 nan 8.310 nan 0.000 0.531 243 H N -0.642 118.440 119.070 0.020 0.000 3.580 243 H HA 0.212 4.768 4.556 -0.001 0.000 0.245 243 H C 0.089 175.430 175.328 0.022 0.000 1.015 243 H CA 0.042 56.096 56.048 0.010 0.000 1.113 243 H CB -0.557 29.201 29.762 -0.007 0.000 1.469 243 H HN 0.257 nan 8.280 nan 0.000 0.554 244 T N 3.308 117.927 114.554 0.109 0.000 2.946 244 T HA 0.131 4.481 4.350 -0.001 0.000 0.311 244 T C 0.919 175.642 174.700 0.039 0.000 1.063 244 T CA 0.204 62.353 62.100 0.081 0.000 1.139 244 T CB 0.818 69.731 68.868 0.075 0.000 0.994 244 T HN 0.396 nan 8.240 nan 0.000 0.547 245 S N 2.665 118.395 115.700 0.050 0.000 2.593 245 S HA 0.152 4.622 4.470 -0.001 0.000 0.269 245 S C 1.158 175.718 174.600 -0.066 0.000 1.334 245 S CA -0.745 57.475 58.200 0.033 0.000 1.015 245 S CB 0.798 64.072 63.200 0.124 0.000 0.912 245 S HN 0.632 nan 8.310 nan 0.000 0.541 246 E N 0.806 120.970 120.200 -0.059 0.000 2.208 246 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 246 E C 1.792 178.332 176.600 -0.101 0.000 0.988 246 E CA 0.482 56.814 56.400 -0.113 0.000 0.828 246 E CB -0.388 29.275 29.700 -0.061 0.000 0.763 246 E HN 0.702 nan 8.360 nan 0.000 0.478 247 L N 0.576 121.790 121.223 -0.015 0.000 2.042 247 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 247 L C 2.319 179.072 176.870 -0.195 0.000 1.076 247 L CA 1.242 56.124 54.840 0.071 0.000 0.749 247 L CB -0.316 41.902 42.059 0.265 0.000 0.893 247 L HN 0.076 nan 8.230 nan 0.000 0.432 248 A N 0.236 122.719 122.820 -0.561 0.000 1.824 248 A HA -0.260 4.059 4.320 -0.001 0.000 0.215 248 A C 2.134 179.339 177.584 -0.632 0.000 1.209 248 A CA 1.909 53.215 52.037 -1.218 0.000 0.614 248 A CB -0.602 17.910 19.000 -0.812 0.000 0.852 248 A HN 0.330 nan 8.150 nan 0.000 0.447 249 K N -0.255 119.843 120.400 -0.504 0.000 2.117 249 K HA -0.293 4.026 4.320 -0.001 0.000 0.215 249 K C 1.902 178.321 176.600 -0.301 0.000 1.053 249 K CA 1.897 57.795 56.287 -0.648 0.000 0.935 249 K CB -0.437 31.467 32.500 -0.994 0.000 0.719 249 K HN 0.686 nan 8.250 nan 0.000 0.460 250 D N 0.378 120.678 120.400 -0.166 0.000 2.088 250 D HA -0.213 4.427 4.640 -0.001 0.000 0.191 250 D C 1.796 178.133 176.300 0.062 0.000 0.992 250 D CA 1.359 55.378 54.000 0.032 0.000 0.831 250 D CB -0.207 40.687 40.800 0.156 0.000 0.973 250 D HN 0.214 nan 8.370 nan 0.000 0.447 251 F N 1.206 121.004 119.950 -0.252 0.000 2.063 251 F HA -0.330 4.196 4.527 -0.000 0.000 0.297 251 F C 2.385 178.051 175.800 -0.224 0.000 1.099 251 F CA 1.434 59.146 58.000 -0.480 0.000 1.220 251 F CB -0.119 38.536 39.000 -0.575 0.000 0.972 251 F HN -0.009 nan 8.300 nan 0.000 0.487 252 I N 0.638 121.123 120.570 -0.142 0.000 2.069 252 I HA -0.360 3.809 4.170 -0.001 0.000 0.237 252 I C 2.463 178.542 176.117 -0.064 0.000 1.053 252 I CA 1.866 63.097 61.300 -0.114 0.000 1.311 252 I CB -1.591 36.501 38.000 0.153 0.000 1.030 252 I HN 0.259 nan 8.210 nan 0.000 0.398 253 R N 0.719 121.295 120.500 0.127 0.000 2.119 253 R HA -0.213 4.127 4.340 -0.001 0.000 0.246 253 R C 2.172 178.508 176.300 0.060 0.000 1.146 253 R CA 1.552 57.759 56.100 0.177 0.000 0.962 253 R CB -0.329 30.100 30.300 0.215 0.000 0.863 253 R HN 0.466 nan 8.270 nan 0.000 0.442 254 K N 0.193 120.596 120.400 0.004 0.000 2.365 254 K HA -0.025 4.295 4.320 -0.001 0.000 0.199 254 K C 1.884 178.447 176.600 -0.061 0.000 1.045 254 K CA 0.708 56.996 56.287 0.003 0.000 0.962 254 K CB 0.165 32.696 32.500 0.051 0.000 0.759 254 K HN 0.203 nan 8.250 nan 0.000 0.469 255 L N 0.254 121.368 121.223 -0.181 0.000 2.316 255 L HA 0.076 4.415 4.340 -0.001 0.000 0.207 255 L C 0.817 177.561 176.870 -0.211 0.000 1.070 255 L CA 0.141 54.858 54.840 -0.206 0.000 0.820 255 L CB 0.118 41.955 42.059 -0.370 0.000 0.992 255 L HN 0.050 nan 8.230 nan 0.000 0.466 256 L N 2.092 123.114 121.223 -0.335 0.000 2.391 256 L HA 0.202 4.541 4.340 -0.001 0.000 0.249 256 L C -0.936 175.879 176.870 -0.092 0.000 1.308 256 L CA -0.183 54.311 54.840 -0.577 0.000 1.209 256 L CB -0.273 41.348 42.059 -0.730 0.000 1.401 256 L HN -0.069 nan 8.230 nan 0.000 0.416 257 V N 1.497 121.491 119.914 0.133 0.000 2.638 257 V HA 0.148 4.267 4.120 -0.001 0.000 0.306 257 V C 0.853 177.168 176.094 0.368 0.000 1.052 257 V CA -0.845 61.599 62.300 0.240 0.000 0.885 257 V CB 2.480 34.391 31.823 0.147 0.000 0.999 257 V HN 0.506 nan 8.190 nan 0.000 0.424 258 K N 2.758 123.331 120.400 0.288 0.000 2.025 258 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 258 K C 0.907 177.563 176.600 0.093 0.000 1.049 258 K CA 1.177 57.563 56.287 0.165 0.000 0.933 258 K CB 0.170 32.722 32.500 0.087 0.000 0.714 258 K HN 0.758 nan 8.250 nan 0.000 0.438 259 E N 1.581 121.835 120.200 0.089 0.000 2.341 259 E HA -0.069 4.281 4.350 -0.001 0.000 0.256 259 E C 0.674 177.319 176.600 0.075 0.000 1.125 259 E CA 0.013 56.451 56.400 0.063 0.000 0.939 259 E CB 0.644 30.379 29.700 0.058 0.000 0.991 259 E HN 0.431 nan 8.360 nan 0.000 0.458 260 T N 2.990 117.580 114.554 0.060 0.000 2.493 260 T HA -0.343 4.006 4.350 -0.001 0.000 0.256 260 T C 1.699 176.445 174.700 0.078 0.000 1.195 260 T CA 1.383 63.526 62.100 0.072 0.000 1.183 260 T CB -0.247 68.652 68.868 0.052 0.000 0.863 260 T HN 0.430 nan 8.240 nan 0.000 0.418 261 R N 1.495 122.032 120.500 0.062 0.000 2.226 261 R HA 0.070 4.410 4.340 -0.001 0.000 0.246 261 R C 2.460 178.800 176.300 0.067 0.000 1.161 261 R CA 1.552 57.689 56.100 0.061 0.000 0.997 261 R CB -0.535 29.794 30.300 0.048 0.000 0.870 261 R HN 0.701 nan 8.270 nan 0.000 0.465 262 K N -0.197 120.245 120.400 0.070 0.000 2.186 262 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 262 K C 0.584 177.234 176.600 0.083 0.000 1.052 262 K CA 0.076 56.407 56.287 0.073 0.000 0.965 262 K CB 0.196 32.738 32.500 0.071 0.000 0.746 262 K HN -0.025 nan 8.250 nan 0.000 0.457 263 R N 1.526 122.083 120.500 0.095 0.000 2.679 263 R HA 0.048 4.387 4.340 -0.001 0.000 0.268 263 R C -0.256 176.097 176.300 0.089 0.000 1.044 263 R CA -0.219 55.940 56.100 0.098 0.000 1.105 263 R CB 0.341 30.719 30.300 0.131 0.000 0.989 263 R HN 0.100 nan 8.270 nan 0.000 0.447 264 L N 2.092 123.358 121.223 0.071 0.000 2.483 264 L HA 0.045 4.384 4.340 -0.001 0.000 0.275 264 L C 1.075 178.002 176.870 0.094 0.000 1.220 264 L CA 0.299 55.188 54.840 0.082 0.000 0.833 264 L CB 0.458 42.557 42.059 0.066 0.000 1.102 264 L HN 0.756 nan 8.230 nan 0.000 0.490 265 T N -0.765 113.853 114.554 0.107 0.000 2.944 265 T HA 0.237 4.587 4.350 -0.001 0.000 0.284 265 T C 0.962 175.727 174.700 0.108 0.000 1.010 265 T CA -0.719 61.451 62.100 0.118 0.000 1.025 265 T CB 1.326 70.263 68.868 0.115 0.000 1.079 265 T HN 0.459 nan 8.240 nan 0.000 0.516 266 I N 1.557 122.182 120.570 0.091 0.000 2.113 266 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 266 I C 2.533 178.701 176.117 0.084 0.000 1.064 266 I CA 1.818 63.140 61.300 0.037 0.000 1.320 266 I CB -0.535 37.406 38.000 -0.098 0.000 1.028 266 I HN 0.710 nan 8.210 nan 0.000 0.406 267 Q N 0.338 120.191 119.800 0.089 0.000 2.112 267 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 267 Q C 2.219 178.289 176.000 0.118 0.000 0.987 267 Q CA 2.267 58.127 55.803 0.096 0.000 0.858 267 Q CB -0.438 28.352 28.738 0.086 0.000 0.905 267 Q HN 0.686 nan 8.270 nan 0.000 0.420 268 E N 0.437 120.713 120.200 0.127 0.000 2.031 268 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 268 E C 1.982 178.713 176.600 0.217 0.000 0.994 268 E CA 0.969 57.461 56.400 0.153 0.000 0.800 268 E CB -0.190 29.594 29.700 0.141 0.000 0.752 268 E HN 0.347 nan 8.360 nan 0.000 0.447 269 A N 1.203 124.159 122.820 0.227 0.000 1.986 269 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 269 A C 2.176 179.993 177.584 0.388 0.000 1.171 269 A CA 1.211 53.465 52.037 0.362 0.000 0.640 269 A CB -0.615 18.550 19.000 0.276 0.000 0.811 269 A HN 0.150 nan 8.150 nan 0.000 0.451 270 L N -1.652 119.713 121.223 0.236 0.000 2.072 270 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 270 L C 2.132 179.092 176.870 0.149 0.000 1.079 270 L CA 1.012 55.952 54.840 0.167 0.000 0.752 270 L CB -0.202 41.928 42.059 0.118 0.000 0.906 270 L HN 0.251 nan 8.230 nan 0.000 0.436 271 R N -0.899 119.694 120.500 0.155 0.000 2.541 271 R HA -0.003 4.336 4.340 -0.001 0.000 0.245 271 R C 0.108 176.500 176.300 0.154 0.000 1.154 271 R CA -0.105 56.068 56.100 0.122 0.000 1.179 271 R CB -0.545 29.813 30.300 0.097 0.000 1.189 271 R HN 0.194 nan 8.270 nan 0.000 0.526 272 H N 0.337 119.472 119.070 0.108 0.000 2.562 272 H HA 0.126 4.682 4.556 -0.000 0.000 0.314 272 H C -1.887 173.487 175.328 0.077 0.000 1.079 272 H CA -2.414 53.713 56.048 0.133 0.000 1.349 272 H CB 1.798 31.714 29.762 0.255 0.000 1.432 272 H HN -0.138 nan 8.280 nan 0.000 0.479 273 P HA -0.254 nan 4.420 nan 0.000 0.222 273 P C 1.293 178.660 177.300 0.112 0.000 1.159 273 P CA 1.865 64.929 63.100 -0.061 0.000 0.920 273 P CB -0.233 31.369 31.700 -0.163 0.000 0.793 274 W N -0.570 120.808 121.300 0.131 0.000 2.364 274 W HA -0.167 4.492 4.660 -0.001 0.000 0.281 274 W C 1.702 178.168 176.519 -0.089 0.000 1.219 274 W CA 1.340 58.713 57.345 0.047 0.000 1.220 274 W CB -0.376 29.107 29.460 0.037 0.000 1.127 274 W HN -0.144 nan 8.180 nan 0.000 0.556 275 I N -1.398 119.140 120.570 -0.053 0.000 2.834 275 I HA 0.014 4.183 4.170 -0.001 0.000 0.239 275 I C 0.723 176.757 176.117 -0.138 0.000 1.073 275 I CA 1.050 62.215 61.300 -0.224 0.000 1.459 275 I CB -1.450 36.462 38.000 -0.146 0.000 1.288 275 I HN -0.394 nan 8.210 nan 0.000 0.455 276 T N 4.172 118.703 114.554 -0.039 0.000 3.016 276 T HA 0.307 4.656 4.350 -0.001 0.000 0.335 276 T C -2.415 172.271 174.700 -0.024 0.000 1.176 276 T CA -1.136 60.947 62.100 -0.028 0.000 0.987 276 T CB 0.687 69.560 68.868 0.008 0.000 1.073 276 T HN -0.054 nan 8.240 nan 0.000 0.547 277 P HA 0.013 nan 4.420 nan 0.000 0.260 277 P C 1.451 178.738 177.300 -0.023 0.000 1.207 277 P CA -0.169 62.911 63.100 -0.034 0.000 0.780 277 P CB 0.356 32.027 31.700 -0.047 0.000 0.789 278 V N 2.030 121.933 119.914 -0.018 0.000 2.252 278 V HA -0.185 3.935 4.120 -0.001 0.000 0.249 278 V C 0.998 177.085 176.094 -0.011 0.000 1.056 278 V CA 1.904 64.197 62.300 -0.012 0.000 1.022 278 V CB -1.071 30.744 31.823 -0.012 0.000 0.641 278 V HN 0.480 nan 8.190 nan 0.000 0.445 279 D N 0.000 120.393 120.400 -0.012 0.000 6.856 279 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 279 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 279 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683