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 1ghs_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGVCYGVIGN NLPSRSDVVQ LYRSKGINGM RIYFADGQAL SALRNSGIGL DATA SEQUENCE ILDIGNDQLA NIAASTSNAA SWVQNNVRPY YPAVNIKYIA AGNEVQGGAT DATA SEQUENCE QSILPAMRNL NAALSAAGLG AIKVSTSIRF DEVANSFPPS AGVFKNAYMT DATA SEQUENCE DVARLLASTG APLLANVYPY FAYRDNPGSI SLNYATFQPG TTVRDQNNGL DATA SEQUENCE TYTSLFDAMV DAVYAALEKA GAPAVKVVVS ESGWPSAGGF AASAGNARTY DATA SEQUENCE NQGLINHVGG GTPKKREALE TYIFAMFNEN QKTGDATERS FGLFNPDKSP DATA SEQUENCE AYNIQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.057 176.117 -0.100 0.000 1.063 1 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 1 I CB 0.000 38.017 38.000 0.027 0.000 1.214 2 G N 2.115 110.752 108.800 -0.272 0.000 2.471 2 G HA2 0.700 4.660 3.960 -0.000 0.000 0.332 2 G HA3 0.700 4.660 3.960 -0.000 0.000 0.332 2 G C -1.702 173.214 174.900 0.026 0.000 1.176 2 G CA -0.493 44.453 45.100 -0.257 0.000 0.949 2 G HN 0.421 nan 8.290 nan 0.000 0.488 3 V N -0.321 119.750 119.914 0.261 0.000 2.638 3 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 3 V C -0.126 176.241 176.094 0.454 0.000 1.052 3 V CA -0.893 61.589 62.300 0.303 0.000 0.885 3 V CB 1.538 33.419 31.823 0.095 0.000 0.999 3 V HN 0.960 nan 8.190 nan 0.000 0.424 4 C N 4.199 123.761 119.300 0.437 0.000 2.637 4 C HA 0.291 4.751 4.460 -0.000 0.000 0.418 4 C C -0.054 175.201 174.990 0.441 0.000 1.319 4 C CA -0.359 58.938 59.018 0.466 0.000 1.949 4 C CB -0.512 27.602 27.740 0.623 0.000 2.639 4 C HN 0.787 nan 8.230 nan 0.000 0.594 5 Y N 2.510 122.988 120.300 0.297 0.000 2.587 5 Y HA 0.544 5.094 4.550 -0.000 0.000 0.328 5 Y C 0.324 176.422 175.900 0.331 0.000 0.980 5 Y CA -0.994 57.258 58.100 0.253 0.000 1.272 5 Y CB 0.276 38.840 38.460 0.174 0.000 1.094 5 Y HN 0.787 nan 8.280 nan 0.000 0.503 6 G N 2.903 111.877 108.800 0.290 0.000 2.389 6 G HA2 0.475 4.435 3.960 -0.000 0.000 0.317 6 G HA3 0.475 4.435 3.960 -0.000 0.000 0.317 6 G C -0.369 174.579 174.900 0.080 0.000 1.137 6 G CA -0.416 44.765 45.100 0.136 0.000 0.870 6 G HN 0.952 nan 8.290 nan 0.000 0.496 7 V N 0.384 120.316 119.914 0.030 0.000 2.915 7 V HA 0.381 4.501 4.120 -0.000 0.000 0.364 7 V C -0.102 176.047 176.094 0.091 0.000 1.354 7 V CA -0.581 61.754 62.300 0.058 0.000 1.213 7 V CB 0.028 31.842 31.823 -0.015 0.000 1.268 7 V HN 0.494 nan 8.190 nan 0.000 0.557 8 I N 2.874 123.500 120.570 0.093 0.000 2.261 8 I HA 0.760 4.929 4.170 -0.000 0.000 0.285 8 I C 0.805 176.969 176.117 0.078 0.000 1.113 8 I CA 0.134 61.478 61.300 0.072 0.000 1.377 8 I CB -0.323 37.713 38.000 0.060 0.000 1.530 8 I HN 0.514 nan 8.210 nan 0.000 0.607 9 G N 3.310 112.151 108.800 0.070 0.000 2.698 9 G HA2 0.330 4.290 3.960 -0.000 0.000 0.293 9 G HA3 0.330 4.290 3.960 -0.000 0.000 0.293 9 G C -0.084 174.840 174.900 0.040 0.000 1.437 9 G CA -0.646 44.491 45.100 0.061 0.000 0.852 9 G HN 0.367 nan 8.290 nan 0.000 0.499 10 N N -0.896 117.822 118.700 0.029 0.000 2.268 10 N HA 0.085 4.824 4.740 -0.000 0.000 0.204 10 N C 0.469 175.982 175.510 0.005 0.000 1.124 10 N CA 0.014 53.075 53.050 0.018 0.000 0.838 10 N CB 0.313 38.810 38.487 0.018 0.000 0.994 10 N HN 0.383 nan 8.380 nan 0.000 0.489 11 N N -0.181 118.516 118.700 -0.005 0.000 2.390 11 N HA 0.140 4.879 4.740 -0.000 0.000 0.259 11 N C -0.840 174.620 175.510 -0.084 0.000 1.395 11 N CA -0.342 52.690 53.050 -0.029 0.000 0.852 11 N CB -0.171 38.307 38.487 -0.015 0.000 1.371 11 N HN 0.095 nan 8.380 nan 0.000 0.491 12 L N 0.357 121.517 121.223 -0.104 0.000 2.439 12 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 12 L C -1.703 175.039 176.870 -0.213 0.000 1.129 12 L CA -1.726 52.966 54.840 -0.246 0.000 0.803 12 L CB 0.202 42.169 42.059 -0.155 0.000 1.161 12 L HN -0.063 nan 8.230 nan 0.000 0.462 13 P HA 0.121 nan 4.420 nan 0.000 0.274 13 P C -0.880 176.400 177.300 -0.034 0.000 1.256 13 P CA -0.621 62.380 63.100 -0.166 0.000 0.795 13 P CB 0.557 32.137 31.700 -0.200 0.000 1.038 14 S N 0.408 116.103 115.700 -0.008 0.000 2.579 14 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 14 S C 1.206 175.842 174.600 0.060 0.000 1.345 14 S CA -0.288 57.930 58.200 0.030 0.000 1.031 14 S CB 0.630 63.839 63.200 0.014 0.000 0.892 14 S HN 0.177 nan 8.310 nan 0.000 0.529 15 R N 2.003 122.559 120.500 0.093 0.000 2.096 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.240 15 R C 2.774 179.083 176.300 0.016 0.000 1.139 15 R CA 2.170 58.331 56.100 0.102 0.000 0.952 15 R CB -1.380 28.981 30.300 0.101 0.000 0.854 15 R HN 0.938 nan 8.270 nan 0.000 0.436 16 S N 0.302 116.007 115.700 0.007 0.000 2.419 16 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 16 S C 1.379 175.967 174.600 -0.020 0.000 1.016 16 S CA 1.262 59.454 58.200 -0.014 0.000 0.974 16 S CB -0.215 62.980 63.200 -0.009 0.000 0.786 16 S HN 0.168 nan 8.310 nan 0.000 0.492 17 D N 1.651 122.045 120.400 -0.010 0.000 2.117 17 D HA -0.020 4.620 4.640 -0.000 0.000 0.198 17 D C 2.097 178.390 176.300 -0.012 0.000 0.982 17 D CA 0.907 54.898 54.000 -0.015 0.000 0.828 17 D CB -0.445 40.346 40.800 -0.015 0.000 0.967 17 D HN 0.323 nan 8.370 nan 0.000 0.464 18 V N 0.492 120.403 119.914 -0.006 0.000 2.261 18 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 18 V C 2.674 178.763 176.094 -0.009 0.000 1.047 18 V CA 1.124 63.419 62.300 -0.008 0.000 1.015 18 V CB -0.662 31.049 31.823 -0.186 0.000 0.642 18 V HN 0.056 nan 8.190 nan 0.000 0.446 19 V N -0.005 119.856 119.914 -0.088 0.000 2.392 19 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 19 V C 2.463 178.541 176.094 -0.028 0.000 1.059 19 V CA 2.437 64.673 62.300 -0.107 0.000 1.051 19 V CB -0.742 31.008 31.823 -0.122 0.000 0.658 19 V HN 0.667 nan 8.190 nan 0.000 0.455 20 Q N -0.453 119.327 119.800 -0.032 0.000 2.079 20 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 20 Q C 2.362 178.329 176.000 -0.055 0.000 0.974 20 Q CA 1.635 57.416 55.803 -0.036 0.000 0.840 20 Q CB -0.128 28.589 28.738 -0.035 0.000 0.898 20 Q HN 0.608 nan 8.270 nan 0.000 0.430 21 L N -0.110 121.063 121.223 -0.083 0.000 2.046 21 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 21 L C 2.091 178.807 176.870 -0.257 0.000 1.077 21 L CA 1.437 56.154 54.840 -0.204 0.000 0.747 21 L CB -0.346 41.524 42.059 -0.316 0.000 0.896 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 Y N 0.310 120.428 120.300 -0.304 0.000 2.097 22 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 22 Y C 2.810 178.575 175.900 -0.226 0.000 1.152 22 Y CA 1.807 59.725 58.100 -0.303 0.000 1.136 22 Y CB -0.275 38.029 38.460 -0.259 0.000 0.975 22 Y HN 0.102 nan 8.280 nan 0.000 0.498 23 R N -0.738 119.769 120.500 0.012 0.000 2.120 23 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 23 R C 2.324 178.595 176.300 -0.047 0.000 1.123 23 R CA 1.454 57.541 56.100 -0.022 0.000 0.975 23 R CB -0.515 29.771 30.300 -0.022 0.000 0.866 23 R HN 0.213 nan 8.270 nan 0.000 0.446 24 S N 0.866 116.525 115.700 -0.068 0.000 2.355 24 S HA -0.053 4.416 4.470 -0.000 0.000 0.222 24 S C 1.633 176.198 174.600 -0.057 0.000 1.031 24 S CA 1.019 59.184 58.200 -0.058 0.000 0.993 24 S CB 0.022 63.183 63.200 -0.064 0.000 0.859 24 S HN 0.176 nan 8.310 nan 0.000 0.453 25 K N 0.664 120.992 120.400 -0.121 0.000 2.439 25 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 25 K C 1.293 177.830 176.600 -0.104 0.000 1.041 25 K CA 0.691 56.911 56.287 -0.111 0.000 0.970 25 K CB -0.664 31.648 32.500 -0.314 0.000 0.773 25 K HN 0.507 nan 8.250 nan 0.000 0.479 26 G N 1.919 110.656 108.800 -0.105 0.000 2.182 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 26 G C -0.021 174.825 174.900 -0.089 0.000 1.042 26 G CA -0.100 44.966 45.100 -0.056 0.000 0.775 26 G HN 0.268 nan 8.290 nan 0.000 0.501 27 I N 1.257 121.719 120.570 -0.180 0.000 2.371 27 I HA 0.218 4.387 4.170 -0.000 0.000 0.290 27 I C 1.025 177.152 176.117 0.017 0.000 1.028 27 I CA -0.583 60.623 61.300 -0.158 0.000 1.345 27 I CB 0.903 38.691 38.000 -0.353 0.000 1.407 27 I HN 0.318 nan 8.210 nan 0.000 0.501 28 N N 5.161 123.867 118.700 0.010 0.000 2.328 28 N HA 0.218 4.958 4.740 -0.000 0.000 0.247 28 N C -0.178 175.346 175.510 0.023 0.000 1.165 28 N CA -0.215 52.845 53.050 0.016 0.000 0.873 28 N CB 1.204 39.693 38.487 0.003 0.000 1.125 28 N HN 0.673 nan 8.380 nan 0.000 0.513 29 G N 0.044 108.876 108.800 0.053 0.000 2.746 29 G HA2 0.579 4.538 3.960 -0.000 0.000 0.297 29 G HA3 0.579 4.538 3.960 -0.000 0.000 0.297 29 G C -1.801 173.236 174.900 0.228 0.000 1.426 29 G CA -0.670 44.490 45.100 0.100 0.000 0.989 29 G HN 0.189 nan 8.290 nan 0.000 0.520 30 M N 1.728 121.503 119.600 0.292 0.000 2.433 30 M HA 0.655 5.135 4.480 -0.000 0.000 0.290 30 M C -1.177 175.249 176.300 0.209 0.000 1.173 30 M CA -0.925 54.492 55.300 0.194 0.000 0.905 30 M CB 2.642 35.136 32.600 -0.177 0.000 1.692 30 M HN 0.607 nan 8.290 nan 0.000 0.462 31 R N 5.312 125.913 120.500 0.169 0.000 2.562 31 R HA 0.809 5.149 4.340 -0.000 0.000 0.298 31 R C -1.544 174.684 176.300 -0.120 0.000 0.961 31 R CA -0.569 55.475 56.100 -0.092 0.000 0.881 31 R CB 1.330 31.499 30.300 -0.219 0.000 1.159 31 R HN 0.821 nan 8.270 nan 0.000 0.450 32 I N 0.795 121.222 120.570 -0.239 0.000 2.608 32 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 32 I C -0.840 175.074 176.117 -0.338 0.000 1.049 32 I CA -1.069 60.100 61.300 -0.218 0.000 1.063 32 I CB 2.041 39.930 38.000 -0.185 0.000 1.248 32 I HN 0.696 nan 8.210 nan 0.000 0.424 33 Y N 4.450 124.773 120.300 0.037 0.000 2.490 33 Y HA 0.290 4.840 4.550 -0.000 0.000 0.281 33 Y C 0.056 176.155 175.900 0.331 0.000 1.174 33 Y CA 0.057 58.269 58.100 0.187 0.000 1.295 33 Y CB -0.125 38.483 38.460 0.246 0.000 1.062 33 Y HN 0.649 nan 8.280 nan 0.000 0.522 34 F N -3.664 116.369 119.950 0.139 0.000 2.817 34 F HA 0.744 5.271 4.527 -0.000 0.000 0.317 34 F C -0.561 175.319 175.800 0.133 0.000 1.168 34 F CA -2.673 55.418 58.000 0.152 0.000 0.911 34 F CB 0.585 39.667 39.000 0.137 0.000 1.337 34 F HN -0.368 nan 8.300 nan 0.000 0.464 35 A N 1.667 124.666 122.820 0.299 0.000 3.051 35 A HA 0.202 4.522 4.320 -0.000 0.000 0.275 35 A C -0.232 177.288 177.584 -0.106 0.000 1.900 35 A CA 0.139 52.212 52.037 0.061 0.000 1.496 35 A CB -1.525 17.514 19.000 0.065 0.000 1.013 35 A HN 0.589 nan 8.150 nan 0.000 0.611 36 D N 2.178 122.288 120.400 -0.483 0.000 2.344 36 D HA 0.253 4.892 4.640 -0.000 0.000 0.253 36 D C 1.492 177.633 176.300 -0.265 0.000 1.255 36 D CA 0.756 54.475 54.000 -0.468 0.000 0.894 36 D CB 0.849 41.178 40.800 -0.784 0.000 1.067 36 D HN 0.331 nan 8.370 nan 0.000 0.492 37 G N 3.460 112.182 108.800 -0.130 0.000 2.440 37 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 37 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 37 G C 1.247 176.064 174.900 -0.138 0.000 1.154 37 G CA 0.704 45.719 45.100 -0.141 0.000 0.767 37 G HN 0.554 nan 8.290 nan 0.000 0.552 38 Q N 0.254 120.018 119.800 -0.059 0.000 2.170 38 Q HA 0.082 4.421 4.340 -0.000 0.000 0.203 38 Q C 2.931 178.899 176.000 -0.053 0.000 0.976 38 Q CA 1.226 57.013 55.803 -0.027 0.000 0.858 38 Q CB -0.241 28.510 28.738 0.021 0.000 0.907 38 Q HN 0.490 nan 8.270 nan 0.000 0.433 39 A N 0.845 123.614 122.820 -0.084 0.000 1.873 39 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 39 A C 2.081 179.568 177.584 -0.161 0.000 1.186 39 A CA 0.972 52.976 52.037 -0.055 0.000 0.616 39 A CB -0.674 18.309 19.000 -0.029 0.000 0.823 39 A HN 0.270 nan 8.150 nan 0.000 0.442 40 L N 0.060 121.095 121.223 -0.314 0.000 2.012 40 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 40 L C 2.917 179.572 176.870 -0.359 0.000 1.073 40 L CA 1.730 56.265 54.840 -0.508 0.000 0.748 40 L CB -0.565 40.822 42.059 -1.120 0.000 0.891 40 L HN 0.364 nan 8.230 nan 0.000 0.431 41 S N 0.089 115.646 115.700 -0.239 0.000 2.356 41 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 41 S C 2.210 176.805 174.600 -0.009 0.000 1.032 41 S CA 1.171 59.377 58.200 0.011 0.000 1.005 41 S CB -0.548 62.689 63.200 0.062 0.000 0.867 41 S HN 0.491 nan 8.310 nan 0.000 0.449 42 A N 1.191 123.986 122.820 -0.042 0.000 2.024 42 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 42 A C 2.010 179.560 177.584 -0.057 0.000 1.164 42 A CA 1.067 53.081 52.037 -0.039 0.000 0.643 42 A CB -0.696 18.280 19.000 -0.040 0.000 0.806 42 A HN 0.470 nan 8.150 nan 0.000 0.451 43 L N -0.702 120.474 121.223 -0.078 0.000 2.478 43 L HA 0.011 4.350 4.340 -0.000 0.000 0.223 43 L C 0.808 177.652 176.870 -0.044 0.000 1.140 43 L CA -0.135 54.655 54.840 -0.084 0.000 0.842 43 L CB -0.196 41.795 42.059 -0.113 0.000 0.953 43 L HN 0.251 nan 8.230 nan 0.000 0.452 44 R N 1.889 122.384 120.500 -0.010 0.000 2.486 44 R HA -0.075 4.265 4.340 -0.000 0.000 0.303 44 R C 0.353 176.645 176.300 -0.013 0.000 0.958 44 R CA 0.117 56.224 56.100 0.011 0.000 1.077 44 R CB -0.120 30.203 30.300 0.039 0.000 0.921 44 R HN 0.259 nan 8.270 nan 0.000 0.406 45 N N 0.524 119.210 118.700 -0.022 0.000 2.708 45 N HA -0.210 4.529 4.740 -0.000 0.000 0.251 45 N C 0.699 176.190 175.510 -0.032 0.000 1.123 45 N CA 1.575 54.607 53.050 -0.030 0.000 0.739 45 N CB -1.038 37.433 38.487 -0.027 0.000 1.113 45 N HN 0.744 nan 8.380 nan 0.000 0.561 46 S N -1.478 114.199 115.700 -0.038 0.000 2.496 46 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 46 S C 1.615 176.190 174.600 -0.041 0.000 0.996 46 S CA 1.115 59.288 58.200 -0.044 0.000 0.927 46 S CB 0.325 63.485 63.200 -0.065 0.000 0.774 46 S HN 0.961 nan 8.310 nan 0.000 0.524 47 G N 1.053 109.831 108.800 -0.038 0.000 2.155 47 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 47 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 47 G C -0.045 174.838 174.900 -0.028 0.000 0.983 47 G CA 0.371 45.452 45.100 -0.031 0.000 0.676 47 G HN 0.614 nan 8.290 nan 0.000 0.528 48 I N 1.609 122.154 120.570 -0.041 0.000 2.331 48 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 48 I C 1.311 177.417 176.117 -0.019 0.000 0.998 48 I CA -0.378 60.898 61.300 -0.040 0.000 1.267 48 I CB 1.411 39.350 38.000 -0.102 0.000 1.386 48 I HN 0.126 nan 8.210 nan 0.000 0.476 49 G N 6.155 114.966 108.800 0.018 0.000 2.491 49 G HA2 0.427 4.386 3.960 -0.000 0.000 0.242 49 G HA3 0.427 4.386 3.960 -0.000 0.000 0.242 49 G C -1.009 173.939 174.900 0.080 0.000 1.266 49 G CA -0.185 44.941 45.100 0.043 0.000 0.844 49 G HN 0.435 nan 8.290 nan 0.000 0.571 50 L N 1.654 122.909 121.223 0.052 0.000 2.401 50 L HA 0.652 4.991 4.340 -0.000 0.000 0.266 50 L C -0.703 176.183 176.870 0.028 0.000 0.991 50 L CA -0.784 54.085 54.840 0.048 0.000 0.818 50 L CB 2.027 44.084 42.059 -0.003 0.000 1.321 50 L HN 0.463 nan 8.230 nan 0.000 0.413 51 I N 5.184 125.749 120.570 -0.009 0.000 2.321 51 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 51 I C -0.995 175.081 176.117 -0.067 0.000 0.998 51 I CA -0.595 60.683 61.300 -0.036 0.000 1.227 51 I CB 1.640 39.504 38.000 -0.226 0.000 1.368 51 I HN 0.440 nan 8.210 nan 0.000 0.466 52 L N 7.281 128.502 121.223 -0.003 0.000 2.301 52 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 52 L C -0.732 176.168 176.870 0.050 0.000 1.022 52 L CA -0.193 54.661 54.840 0.024 0.000 0.854 52 L CB 0.530 42.651 42.059 0.103 0.000 1.226 52 L HN 0.399 nan 8.230 nan 0.000 0.429 53 D N 3.699 124.096 120.400 -0.005 0.000 2.345 53 D HA 0.169 4.808 4.640 -0.000 0.000 0.247 53 D C 1.534 177.903 176.300 0.115 0.000 1.108 53 D CA 0.180 54.192 54.000 0.020 0.000 0.894 53 D CB 1.148 41.955 40.800 0.011 0.000 1.203 53 D HN 0.595 nan 8.370 nan 0.000 0.430 54 I N -0.628 119.941 120.570 -0.002 0.000 2.500 54 I HA 0.229 4.398 4.170 -0.000 0.000 0.252 54 I C 0.885 177.065 176.117 0.104 0.000 1.142 54 I CA 0.294 61.537 61.300 -0.094 0.000 1.451 54 I CB -0.301 37.356 38.000 -0.573 0.000 1.093 54 I HN 0.406 nan 8.210 nan 0.000 0.430 55 G N 2.122 110.980 108.800 0.096 0.000 3.367 55 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 55 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 55 G C -0.218 174.706 174.900 0.039 0.000 1.146 55 G CA -0.210 44.970 45.100 0.134 0.000 0.913 55 G HN 0.175 nan 8.290 nan 0.000 0.554 56 N N 0.962 119.684 118.700 0.036 0.000 2.272 56 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 56 N C 1.956 177.456 175.510 -0.017 0.000 1.014 56 N CA 1.884 54.933 53.050 -0.003 0.000 0.870 56 N CB -0.144 38.343 38.487 0.001 0.000 0.975 56 N HN 0.928 nan 8.380 nan 0.000 0.433 57 D N -0.454 119.944 120.400 -0.003 0.000 2.348 57 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 57 D C 1.285 177.582 176.300 -0.005 0.000 0.970 57 D CA 0.734 54.730 54.000 -0.007 0.000 0.889 57 D CB 0.019 40.818 40.800 -0.002 0.000 0.912 57 D HN 0.083 nan 8.370 nan 0.000 0.524 58 Q N -0.420 119.370 119.800 -0.016 0.000 2.352 58 Q HA 0.155 4.495 4.340 -0.000 0.000 0.212 58 Q C 1.874 177.815 176.000 -0.098 0.000 0.888 58 Q CA -0.092 55.684 55.803 -0.045 0.000 0.934 58 Q CB 0.126 28.815 28.738 -0.081 0.000 1.093 58 Q HN 0.323 nan 8.270 nan 0.000 0.523 59 L N 1.340 122.508 121.223 -0.091 0.000 2.013 59 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 59 L C 2.127 178.948 176.870 -0.082 0.000 1.073 59 L CA 2.267 57.046 54.840 -0.101 0.000 0.753 59 L CB -0.660 41.349 42.059 -0.083 0.000 0.890 59 L HN 0.173 nan 8.230 nan 0.000 0.432 60 A N -1.138 121.646 122.820 -0.060 0.000 1.969 60 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 60 A C 2.148 179.709 177.584 -0.039 0.000 1.169 60 A CA 1.826 53.835 52.037 -0.048 0.000 0.635 60 A CB -0.938 18.040 19.000 -0.037 0.000 0.810 60 A HN 0.649 nan 8.150 nan 0.000 0.445 61 N N -0.449 118.229 118.700 -0.036 0.000 2.171 61 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 61 N C 1.488 176.981 175.510 -0.028 0.000 1.021 61 N CA 1.379 54.418 53.050 -0.018 0.000 0.854 61 N CB -0.241 38.249 38.487 0.005 0.000 0.994 61 N HN 0.454 nan 8.380 nan 0.000 0.426 62 I N 0.140 120.669 120.570 -0.068 0.000 2.353 62 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 62 I C 2.130 178.208 176.117 -0.065 0.000 1.119 62 I CA 0.730 61.977 61.300 -0.087 0.000 1.417 62 I CB -0.165 37.718 38.000 -0.195 0.000 1.078 62 I HN 0.200 nan 8.210 nan 0.000 0.421 63 A N 0.535 123.316 122.820 -0.065 0.000 2.067 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 63 A C 2.486 180.050 177.584 -0.033 0.000 1.158 63 A CA 1.563 53.569 52.037 -0.051 0.000 0.661 63 A CB -0.648 18.320 19.000 -0.054 0.000 0.801 63 A HN 0.414 nan 8.150 nan 0.000 0.452 64 A N -0.264 122.540 122.820 -0.026 0.000 1.873 64 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 64 A C 1.384 178.963 177.584 -0.009 0.000 1.186 64 A CA 1.724 53.751 52.037 -0.015 0.000 0.616 64 A CB -0.492 18.503 19.000 -0.010 0.000 0.823 64 A HN 1.223 nan 8.150 nan 0.000 0.442 65 S N -3.914 111.783 115.700 -0.005 0.000 2.596 65 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 65 S C 0.455 175.059 174.600 0.007 0.000 1.155 65 S CA 0.254 58.455 58.200 0.002 0.000 0.827 65 S CB 0.979 64.184 63.200 0.008 0.000 1.130 65 S HN 0.673 nan 8.310 nan 0.000 0.467 66 T N -0.950 113.610 114.554 0.010 0.000 2.904 66 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 66 T C 1.976 176.693 174.700 0.028 0.000 1.059 66 T CA 1.480 63.590 62.100 0.016 0.000 1.137 66 T CB -1.033 67.843 68.868 0.014 0.000 0.879 66 T HN 0.980 nan 8.240 nan 0.000 0.467 67 S N 2.249 117.964 115.700 0.026 0.000 2.402 67 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 67 S C 2.006 176.634 174.600 0.048 0.000 1.021 67 S CA 0.860 59.080 58.200 0.033 0.000 0.974 67 S CB -0.697 62.519 63.200 0.026 0.000 0.800 67 S HN 0.420 nan 8.310 nan 0.000 0.484 68 N N 2.711 121.437 118.700 0.045 0.000 2.106 68 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 68 N C 2.000 177.568 175.510 0.097 0.000 1.029 68 N CA 1.610 54.697 53.050 0.061 0.000 0.848 68 N CB -1.008 37.501 38.487 0.037 0.000 1.007 68 N HN 0.589 nan 8.380 nan 0.000 0.423 69 A N 0.705 123.567 122.820 0.070 0.000 1.972 69 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 69 A C 2.298 179.974 177.584 0.153 0.000 1.169 69 A CA 1.824 53.917 52.037 0.094 0.000 0.635 69 A CB -0.706 18.314 19.000 0.033 0.000 0.810 69 A HN 0.321 nan 8.150 nan 0.000 0.446 70 A N -0.907 121.975 122.820 0.104 0.000 1.898 70 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 70 A C 2.467 180.112 177.584 0.103 0.000 1.181 70 A CA 2.015 54.107 52.037 0.092 0.000 0.620 70 A CB -0.928 18.105 19.000 0.056 0.000 0.819 70 A HN 0.531 nan 8.150 nan 0.000 0.442 71 S N -1.913 113.851 115.700 0.107 0.000 2.368 71 S HA -0.213 4.256 4.470 -0.000 0.000 0.225 71 S C 1.673 176.353 174.600 0.133 0.000 1.030 71 S CA 1.660 59.917 58.200 0.096 0.000 0.999 71 S CB -0.471 62.783 63.200 0.090 0.000 0.844 71 S HN 0.724 nan 8.310 nan 0.000 0.459 72 W N 1.574 122.885 121.300 0.019 0.000 2.355 72 W HA -0.100 4.560 4.660 -0.000 0.000 0.309 72 W C 2.077 178.613 176.519 0.029 0.000 1.206 72 W CA 1.503 58.865 57.345 0.028 0.000 1.284 72 W CB -0.636 28.840 29.460 0.027 0.000 1.145 72 W HN 0.079 nan 8.180 nan 0.000 0.502 73 V N 0.628 120.726 119.914 0.306 0.000 2.332 73 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 73 V C 2.306 178.390 176.094 -0.017 0.000 1.055 73 V CA 2.443 64.836 62.300 0.155 0.000 1.038 73 V CB -1.156 30.770 31.823 0.171 0.000 0.651 73 V HN 0.370 nan 8.190 nan 0.000 0.450 74 Q N -0.120 119.677 119.800 -0.005 0.000 2.124 74 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 74 Q C 1.975 177.918 176.000 -0.096 0.000 0.977 74 Q CA 1.869 57.648 55.803 -0.040 0.000 0.850 74 Q CB -0.008 28.722 28.738 -0.013 0.000 0.901 74 Q HN 0.667 nan 8.270 nan 0.000 0.429 75 N N -0.310 118.310 118.700 -0.133 0.000 2.402 75 N HA 0.005 4.745 4.740 -0.000 0.000 0.174 75 N C 0.764 176.152 175.510 -0.203 0.000 1.027 75 N CA 0.684 53.639 53.050 -0.158 0.000 0.891 75 N CB 0.152 38.554 38.487 -0.143 0.000 1.016 75 N HN 0.309 nan 8.380 nan 0.000 0.439 76 N N -0.050 118.422 118.700 -0.380 0.000 2.250 76 N HA 0.108 4.848 4.740 -0.000 0.000 0.190 76 N C 1.179 176.568 175.510 -0.202 0.000 1.116 76 N CA 0.252 53.042 53.050 -0.434 0.000 0.881 76 N CB 1.385 39.150 38.487 -1.204 0.000 1.006 76 N HN 0.010 nan 8.380 nan 0.000 0.491 77 V N 0.215 120.036 119.914 -0.154 0.000 3.054 77 V HA 0.091 4.211 4.120 -0.000 0.000 0.227 77 V C 2.103 178.211 176.094 0.024 0.000 1.252 77 V CA 0.172 62.473 62.300 0.002 0.000 1.279 77 V CB -0.020 31.792 31.823 -0.019 0.000 1.118 77 V HN -0.044 nan 8.190 nan 0.000 0.504 78 R N 1.922 122.394 120.500 -0.046 0.000 2.133 78 R HA -0.143 4.197 4.340 -0.000 0.000 0.247 78 R C -0.639 175.583 176.300 -0.130 0.000 1.151 78 R CA 2.285 58.357 56.100 -0.046 0.000 0.971 78 R CB -1.696 28.573 30.300 -0.052 0.000 0.866 78 R HN 0.408 nan 8.270 nan 0.000 0.447 79 P HA 0.031 nan 4.420 nan 0.000 0.236 79 P C 0.040 176.935 177.300 -0.676 0.000 1.177 79 P CA 0.920 63.680 63.100 -0.567 0.000 0.773 79 P CB 0.108 31.294 31.700 -0.857 0.000 0.878 80 Y N -3.749 116.557 120.300 0.011 0.000 2.483 80 Y HA 0.239 4.789 4.550 -0.000 0.000 0.258 80 Y C 0.870 176.813 175.900 0.072 0.000 1.083 80 Y CA -0.634 57.478 58.100 0.022 0.000 1.283 80 Y CB -0.421 38.039 38.460 -0.000 0.000 1.178 80 Y HN -0.154 nan 8.280 nan 0.000 0.515 81 Y N 4.377 124.716 120.300 0.065 0.000 2.334 81 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 81 Y C -1.591 174.310 175.900 0.001 0.000 1.130 81 Y CA -2.738 55.382 58.100 0.034 0.000 1.163 81 Y CB 1.319 39.799 38.460 0.033 0.000 1.207 81 Y HN -0.126 nan 8.280 nan 0.000 0.471 82 P HA 0.105 nan 4.420 nan 0.000 0.255 82 P C 0.668 177.768 177.300 -0.333 0.000 1.248 82 P CA 0.809 63.432 63.100 -0.796 0.000 0.807 82 P CB 0.211 31.430 31.700 -0.802 0.000 1.150 83 A N 0.523 123.258 122.820 -0.140 0.000 1.917 83 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 83 A C 1.275 178.837 177.584 -0.038 0.000 1.182 83 A CA 1.182 53.179 52.037 -0.066 0.000 0.633 83 A CB -1.008 17.983 19.000 -0.014 0.000 0.819 83 A HN 0.161 nan 8.150 nan 0.000 0.448 84 V N 0.952 120.875 119.914 0.015 0.000 2.407 84 V HA 0.131 4.250 4.120 -0.000 0.000 0.278 84 V C 0.431 176.555 176.094 0.049 0.000 1.037 84 V CA -0.620 61.702 62.300 0.037 0.000 0.900 84 V CB 1.139 33.010 31.823 0.080 0.000 0.983 84 V HN 0.547 nan 8.190 nan 0.000 0.459 85 N N 5.054 123.765 118.700 0.019 0.000 3.124 85 N HA 0.236 4.976 4.740 -0.000 0.000 0.284 85 N C -0.284 175.275 175.510 0.082 0.000 1.209 85 N CA -0.433 52.638 53.050 0.036 0.000 1.149 85 N CB 0.097 38.579 38.487 -0.007 0.000 1.434 85 N HN 0.641 nan 8.380 nan 0.000 0.529 86 I N 3.070 123.754 120.570 0.191 0.000 2.494 86 I HA -0.037 4.133 4.170 -0.000 0.000 0.289 86 I C 1.255 177.378 176.117 0.011 0.000 1.106 86 I CA 0.075 61.432 61.300 0.095 0.000 1.369 86 I CB 0.834 38.892 38.000 0.095 0.000 1.410 86 I HN 0.330 nan 8.210 nan 0.000 0.523 87 K N 5.260 125.570 120.400 -0.149 0.000 2.128 87 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 87 K C -0.463 175.764 176.600 -0.621 0.000 1.050 87 K CA 0.933 56.949 56.287 -0.452 0.000 0.966 87 K CB 0.187 32.261 32.500 -0.709 0.000 0.759 87 K HN 0.367 nan 8.250 nan 0.000 0.454 88 Y N -0.329 119.991 120.300 0.033 0.000 2.576 88 Y HA 0.490 5.040 4.550 -0.000 0.000 0.346 88 Y C -0.422 175.474 175.900 -0.007 0.000 1.018 88 Y CA -1.290 56.813 58.100 0.005 0.000 1.050 88 Y CB 1.480 39.932 38.460 -0.013 0.000 1.280 88 Y HN -0.196 nan 8.280 nan 0.000 0.474 89 I N 1.769 122.437 120.570 0.164 0.000 2.447 89 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 89 I C -0.746 175.389 176.117 0.030 0.000 1.023 89 I CA -1.037 60.312 61.300 0.082 0.000 1.083 89 I CB 1.760 39.801 38.000 0.067 0.000 1.245 89 I HN 0.767 nan 8.210 nan 0.000 0.434 90 A N 5.405 128.223 122.820 -0.004 0.000 2.294 90 A HA 0.686 5.006 4.320 -0.000 0.000 0.316 90 A C 0.460 178.005 177.584 -0.065 0.000 1.359 90 A CA -0.430 51.587 52.037 -0.035 0.000 0.956 90 A CB 0.414 19.389 19.000 -0.042 0.000 1.155 90 A HN 0.807 nan 8.150 nan 0.000 0.544 91 A N 3.034 125.805 122.820 -0.081 0.000 2.990 91 A HA 0.576 4.896 4.320 -0.000 0.000 0.282 91 A C 0.965 178.501 177.584 -0.079 0.000 1.688 91 A CA 0.498 52.464 52.037 -0.120 0.000 1.391 91 A CB -1.221 17.707 19.000 -0.120 0.000 1.112 91 A HN 2.617 nan 8.150 nan 0.000 0.588 92 G N 0.495 109.260 108.800 -0.059 0.000 2.674 92 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 92 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 92 G C -1.057 173.848 174.900 0.008 0.000 1.195 92 G CA -0.459 44.626 45.100 -0.026 0.000 0.776 92 G HN 1.027 nan 8.290 nan 0.000 0.654 93 N N 0.944 119.666 118.700 0.036 0.000 2.504 93 N HA 0.489 5.229 4.740 -0.000 0.000 0.280 93 N C 0.415 175.954 175.510 0.049 0.000 1.052 93 N CA 0.043 53.134 53.050 0.068 0.000 0.887 93 N CB 0.861 39.436 38.487 0.147 0.000 1.323 93 N HN 0.804 nan 8.380 nan 0.000 0.509 94 E N 0.387 120.613 120.200 0.043 0.000 2.269 94 E HA -0.172 4.178 4.350 -0.000 0.000 0.223 94 E C -0.579 176.025 176.600 0.008 0.000 1.244 94 E CA 0.292 56.712 56.400 0.033 0.000 0.713 94 E CB -1.217 28.503 29.700 0.033 0.000 1.178 94 E HN 0.304 nan 8.360 nan 0.000 0.370 95 V N 0.857 120.768 119.914 -0.006 0.000 2.740 95 V HA 0.028 4.148 4.120 -0.000 0.000 0.303 95 V C 0.547 176.601 176.094 -0.068 0.000 1.054 95 V CA 0.753 63.026 62.300 -0.045 0.000 1.106 95 V CB 1.291 33.071 31.823 -0.072 0.000 0.957 95 V HN 0.300 nan 8.190 nan 0.000 0.486 96 Q N 1.493 121.246 119.800 -0.078 0.000 2.372 96 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 96 Q C 0.108 176.047 176.000 -0.101 0.000 1.078 96 Q CA 0.564 56.316 55.803 -0.084 0.000 0.806 96 Q CB 2.154 30.862 28.738 -0.051 0.000 1.332 96 Q HN 1.155 nan 8.270 nan 0.000 0.435 97 G N 0.761 109.493 108.800 -0.113 0.000 2.466 97 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 97 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 97 G C 0.492 175.312 174.900 -0.133 0.000 1.237 97 G CA -0.201 44.838 45.100 -0.102 0.000 0.954 97 G HN 0.973 nan 8.290 nan 0.000 0.580 98 G N 0.308 109.046 108.800 -0.104 0.000 2.598 98 G HA2 0.389 4.349 3.960 -0.000 0.000 0.215 98 G HA3 0.389 4.349 3.960 -0.000 0.000 0.215 98 G C 1.901 176.725 174.900 -0.126 0.000 1.131 98 G CA 2.331 47.368 45.100 -0.106 0.000 0.785 98 G HN 1.857 nan 8.290 nan 0.000 0.539 99 A N 1.160 123.902 122.820 -0.129 0.000 2.015 99 A HA -0.029 4.290 4.320 -0.000 0.000 0.219 99 A C 2.629 180.102 177.584 -0.185 0.000 1.163 99 A CA 2.308 54.268 52.037 -0.129 0.000 0.646 99 A CB -0.949 17.987 19.000 -0.105 0.000 0.806 99 A HN 0.476 nan 8.150 nan 0.000 0.448 100 T N -1.818 112.563 114.554 -0.289 0.000 2.849 100 T HA -0.242 4.107 4.350 -0.000 0.000 0.270 100 T C 1.653 176.136 174.700 -0.361 0.000 1.066 100 T CA 1.579 63.381 62.100 -0.498 0.000 1.130 100 T CB -0.561 67.684 68.868 -1.038 0.000 0.864 100 T HN 0.636 nan 8.240 nan 0.000 0.481 101 Q N 0.732 120.391 119.800 -0.235 0.000 2.439 101 Q HA 0.017 4.356 4.340 -0.000 0.000 0.211 101 Q C 2.091 178.034 176.000 -0.095 0.000 0.978 101 Q CA 1.176 56.898 55.803 -0.135 0.000 0.897 101 Q CB -0.106 28.573 28.738 -0.097 0.000 0.956 101 Q HN 0.575 nan 8.270 nan 0.000 0.483 102 S N -0.092 115.545 115.700 -0.105 0.000 2.503 102 S HA 0.121 4.590 4.470 -0.000 0.000 0.215 102 S C 1.709 176.268 174.600 -0.069 0.000 1.003 102 S CA -0.075 58.079 58.200 -0.077 0.000 0.910 102 S CB 0.238 63.391 63.200 -0.078 0.000 0.790 102 S HN 0.279 nan 8.310 nan 0.000 0.514 103 I N 1.079 121.606 120.570 -0.071 0.000 2.315 103 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 103 I C 2.184 178.288 176.117 -0.021 0.000 1.117 103 I CA 0.880 62.154 61.300 -0.043 0.000 1.404 103 I CB -0.186 37.807 38.000 -0.012 0.000 1.071 103 I HN 0.246 nan 8.210 nan 0.000 0.419 104 L N 1.954 123.174 121.223 -0.004 0.000 2.068 104 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 104 L C -0.499 176.362 176.870 -0.015 0.000 1.076 104 L CA 1.920 56.760 54.840 -0.001 0.000 0.753 104 L CB -1.419 40.650 42.059 0.016 0.000 0.910 104 L HN 0.059 nan 8.230 nan 0.000 0.439 105 P HA -0.095 nan 4.420 nan 0.000 0.221 105 P C 1.240 178.520 177.300 -0.035 0.000 1.150 105 P CA 1.694 64.779 63.100 -0.024 0.000 0.800 105 P CB -0.026 31.659 31.700 -0.024 0.000 0.787 106 A N -0.420 122.370 122.820 -0.050 0.000 1.929 106 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 106 A C 2.373 179.915 177.584 -0.070 0.000 1.176 106 A CA 1.189 53.182 52.037 -0.072 0.000 0.628 106 A CB -1.267 17.674 19.000 -0.099 0.000 0.816 106 A HN 0.061 nan 8.150 nan 0.000 0.444 107 M N -0.868 118.701 119.600 -0.053 0.000 2.117 107 M HA -0.150 4.329 4.480 -0.000 0.000 0.262 107 M C 2.403 178.687 176.300 -0.026 0.000 1.065 107 M CA 1.408 56.684 55.300 -0.041 0.000 1.114 107 M CB -0.206 32.377 32.600 -0.028 0.000 1.361 107 M HN 0.385 nan 8.290 nan 0.000 0.408 108 R N -0.127 120.361 120.500 -0.020 0.000 2.062 108 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 108 R C 1.873 178.167 176.300 -0.011 0.000 1.136 108 R CA 1.428 57.522 56.100 -0.011 0.000 0.948 108 R CB -0.741 29.554 30.300 -0.008 0.000 0.845 108 R HN 0.348 nan 8.270 nan 0.000 0.430 109 N N 0.786 119.475 118.700 -0.017 0.000 2.137 109 N HA -0.162 4.577 4.740 -0.000 0.000 0.190 109 N C 1.547 177.052 175.510 -0.009 0.000 1.017 109 N CA 1.097 54.139 53.050 -0.013 0.000 0.859 109 N CB -0.186 38.288 38.487 -0.022 0.000 1.002 109 N HN 0.058 nan 8.380 nan 0.000 0.428 110 L N 1.108 122.318 121.223 -0.023 0.000 2.131 110 L HA 0.063 4.402 4.340 -0.000 0.000 0.206 110 L C 1.667 178.541 176.870 0.006 0.000 1.087 110 L CA 1.161 55.994 54.840 -0.012 0.000 0.767 110 L CB -0.996 41.034 42.059 -0.049 0.000 0.917 110 L HN 0.142 nan 8.230 nan 0.000 0.441 111 N N -0.145 118.555 118.700 0.000 0.000 2.166 111 N HA -0.117 4.622 4.740 -0.000 0.000 0.186 111 N C 1.780 177.297 175.510 0.011 0.000 1.019 111 N CA 1.387 54.441 53.050 0.007 0.000 0.856 111 N CB -0.021 38.471 38.487 0.007 0.000 0.993 111 N HN 0.347 nan 8.380 nan 0.000 0.426 112 A N 0.663 123.489 122.820 0.010 0.000 1.929 112 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 112 A C 2.319 179.914 177.584 0.018 0.000 1.176 112 A CA 1.541 53.586 52.037 0.013 0.000 0.628 112 A CB -0.535 18.471 19.000 0.011 0.000 0.816 112 A HN 0.294 nan 8.150 nan 0.000 0.444 113 A N -0.249 122.585 122.820 0.023 0.000 1.897 113 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 113 A C 2.128 179.730 177.584 0.030 0.000 1.181 113 A CA 1.253 53.311 52.037 0.034 0.000 0.620 113 A CB -0.526 18.507 19.000 0.055 0.000 0.821 113 A HN 0.438 nan 8.150 nan 0.000 0.443 114 L N -0.944 120.294 121.223 0.024 0.000 2.056 114 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 114 L C 2.891 179.764 176.870 0.005 0.000 1.078 114 L CA 1.363 56.207 54.840 0.006 0.000 0.749 114 L CB -0.508 41.548 42.059 -0.005 0.000 0.901 114 L HN 0.450 nan 8.230 nan 0.000 0.433 115 S N -0.177 115.530 115.700 0.011 0.000 2.354 115 S HA -0.247 4.223 4.470 -0.000 0.000 0.219 115 S C 2.126 176.736 174.600 0.016 0.000 1.035 115 S CA 1.554 59.763 58.200 0.014 0.000 1.037 115 S CB -0.252 62.957 63.200 0.015 0.000 0.956 115 S HN 0.459 nan 8.310 nan 0.000 0.428 116 A N 0.731 123.561 122.820 0.017 0.000 2.024 116 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 116 A C 2.139 179.733 177.584 0.018 0.000 1.164 116 A CA 1.798 53.845 52.037 0.017 0.000 0.643 116 A CB -0.881 18.129 19.000 0.017 0.000 0.806 116 A HN 0.696 nan 8.150 nan 0.000 0.451 117 A N -1.772 121.059 122.820 0.018 0.000 2.208 117 A HA 0.406 4.725 4.320 -0.000 0.000 0.209 117 A C 1.785 179.384 177.584 0.023 0.000 1.161 117 A CA 1.162 53.210 52.037 0.018 0.000 0.782 117 A CB -0.907 18.102 19.000 0.015 0.000 0.816 117 A HN 1.885 nan 8.150 nan 0.000 0.477 118 G N -0.960 107.854 108.800 0.024 0.000 2.147 118 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 118 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 118 G C 0.237 175.164 174.900 0.045 0.000 1.005 118 G CA 0.405 45.525 45.100 0.034 0.000 0.713 118 G HN 0.611 nan 8.290 nan 0.000 0.515 119 L N 0.501 121.733 121.223 0.015 0.000 3.108 119 L HA 0.402 4.742 4.340 -0.000 0.000 0.251 119 L C 2.092 178.935 176.870 -0.045 0.000 1.315 119 L CA 0.139 54.961 54.840 -0.029 0.000 1.048 119 L CB 0.269 42.241 42.059 -0.145 0.000 1.432 119 L HN 0.203 nan 8.230 nan 0.000 0.543 120 G N 0.080 108.885 108.800 0.008 0.000 2.586 120 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 120 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 120 G C 1.522 176.437 174.900 0.024 0.000 1.128 120 G CA 0.914 46.023 45.100 0.014 0.000 0.774 120 G HN 0.532 nan 8.290 nan 0.000 0.543 121 A N 0.558 123.403 122.820 0.041 0.000 1.929 121 A HA 0.269 4.589 4.320 -0.000 0.000 0.216 121 A C 1.280 178.878 177.584 0.023 0.000 1.176 121 A CA 0.060 52.136 52.037 0.065 0.000 0.628 121 A CB -0.146 18.943 19.000 0.148 0.000 0.816 121 A HN 0.346 nan 8.150 nan 0.000 0.444 122 I N 1.426 121.961 120.570 -0.058 0.000 2.683 122 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 122 I C -0.119 175.994 176.117 -0.006 0.000 1.175 122 I CA 0.168 61.414 61.300 -0.089 0.000 1.429 122 I CB 0.354 38.226 38.000 -0.213 0.000 1.371 122 I HN 0.121 nan 8.210 nan 0.000 0.569 123 K N 5.785 126.219 120.400 0.057 0.000 2.138 123 K HA 0.542 4.862 4.320 -0.000 0.000 0.263 123 K C -0.756 175.925 176.600 0.136 0.000 0.965 123 K CA -0.758 55.605 56.287 0.128 0.000 0.868 123 K CB 2.465 35.109 32.500 0.240 0.000 1.083 123 K HN 0.288 nan 8.250 nan 0.000 0.443 124 V N 1.580 121.542 119.914 0.081 0.000 2.398 124 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 124 V C 0.335 176.444 176.094 0.025 0.000 1.026 124 V CA -0.191 62.136 62.300 0.044 0.000 0.868 124 V CB 1.484 33.313 31.823 0.011 0.000 0.982 124 V HN 0.898 nan 8.190 nan 0.000 0.443 125 S N 3.327 119.030 115.700 0.005 0.000 2.998 125 S HA 0.754 5.224 4.470 -0.000 0.000 0.321 125 S C -0.706 173.871 174.600 -0.039 0.000 1.171 125 S CA -0.258 57.926 58.200 -0.026 0.000 0.882 125 S CB 2.282 65.446 63.200 -0.059 0.000 1.301 125 S HN 0.760 nan 8.310 nan 0.000 0.629 126 T N 0.613 115.138 114.554 -0.049 0.000 2.956 126 T HA 0.571 4.921 4.350 -0.000 0.000 0.312 126 T C -1.516 173.161 174.700 -0.038 0.000 1.151 126 T CA -0.301 61.776 62.100 -0.038 0.000 1.024 126 T CB 1.538 70.391 68.868 -0.025 0.000 1.140 126 T HN 0.447 nan 8.240 nan 0.000 0.473 127 S N 3.135 118.825 115.700 -0.018 0.000 2.452 127 S HA 0.681 5.151 4.470 -0.000 0.000 0.284 127 S C -0.034 174.579 174.600 0.023 0.000 1.171 127 S CA -0.748 57.453 58.200 0.001 0.000 1.064 127 S CB -0.557 62.656 63.200 0.021 0.000 0.967 127 S HN 0.593 nan 8.310 nan 0.000 0.484 128 I N 2.899 123.483 120.570 0.023 0.000 2.910 128 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 128 I C -0.257 175.911 176.117 0.085 0.000 1.043 128 I CA -1.336 59.986 61.300 0.037 0.000 1.053 128 I CB 1.728 39.720 38.000 -0.014 0.000 1.242 128 I HN 0.519 nan 8.210 nan 0.000 0.452 129 R N 1.956 122.515 120.500 0.099 0.000 2.668 129 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 129 R C 0.047 176.454 176.300 0.178 0.000 0.976 129 R CA -0.656 55.543 56.100 0.165 0.000 0.978 129 R CB 0.994 31.379 30.300 0.142 0.000 1.133 129 R HN 0.765 nan 8.270 nan 0.000 0.484 130 F N 1.958 121.973 119.950 0.108 0.000 2.192 130 F HA -0.240 4.286 4.527 -0.000 0.000 0.301 130 F C 1.894 177.744 175.800 0.084 0.000 1.079 130 F CA 2.423 60.480 58.000 0.094 0.000 1.303 130 F CB -0.037 39.028 39.000 0.107 0.000 1.024 130 F HN 0.803 nan 8.300 nan 0.000 0.494 131 D N -0.450 120.041 120.400 0.153 0.000 2.392 131 D HA -0.169 4.471 4.640 -0.000 0.000 0.228 131 D C 1.443 177.745 176.300 0.002 0.000 1.003 131 D CA 0.663 54.705 54.000 0.071 0.000 0.917 131 D CB -0.386 40.464 40.800 0.083 0.000 0.890 131 D HN 0.311 nan 8.370 nan 0.000 0.532 132 E N -0.184 120.001 120.200 -0.025 0.000 2.299 132 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 132 E C 0.211 176.819 176.600 0.013 0.000 0.998 132 E CA 0.162 56.561 56.400 -0.003 0.000 0.851 132 E CB 0.658 30.349 29.700 -0.015 0.000 0.795 132 E HN 0.179 nan 8.360 nan 0.000 0.492 133 V N 1.708 121.529 119.914 -0.155 0.000 2.350 133 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 133 V C 0.329 176.287 176.094 -0.226 0.000 1.028 133 V CA -0.553 61.599 62.300 -0.246 0.000 0.860 133 V CB 1.057 32.538 31.823 -0.569 0.000 0.990 133 V HN 0.070 nan 8.190 nan 0.000 0.453 134 A N 4.082 126.831 122.820 -0.118 0.000 2.248 134 A HA 0.617 4.936 4.320 -0.000 0.000 0.316 134 A C 0.783 178.335 177.584 -0.054 0.000 1.101 134 A CA -0.664 51.337 52.037 -0.059 0.000 0.875 134 A CB 0.114 19.099 19.000 -0.025 0.000 1.207 134 A HN 0.884 nan 8.150 nan 0.000 0.504 135 N N 0.018 118.715 118.700 -0.005 0.000 2.702 135 N HA -0.169 4.571 4.740 -0.000 0.000 0.255 135 N C 0.905 176.425 175.510 0.016 0.000 0.983 135 N CA 1.144 54.202 53.050 0.013 0.000 0.768 135 N CB -1.363 37.116 38.487 -0.013 0.000 0.918 135 N HN 0.841 nan 8.380 nan 0.000 0.540 136 S N -1.854 113.885 115.700 0.066 0.000 2.603 136 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 136 S C 0.247 174.960 174.600 0.188 0.000 0.972 136 S CA -0.000 58.270 58.200 0.117 0.000 0.935 136 S CB -0.022 63.328 63.200 0.251 0.000 0.769 136 S HN 0.381 nan 8.310 nan 0.000 0.536 137 F N 3.376 123.340 119.950 0.024 0.000 2.536 137 F HA 0.535 5.062 4.527 -0.000 0.000 0.322 137 F C -2.577 173.226 175.800 0.006 0.000 1.144 137 F CA -2.463 55.544 58.000 0.013 0.000 0.924 137 F CB 1.482 40.499 39.000 0.028 0.000 1.181 137 F HN -0.098 nan 8.300 nan 0.000 0.438 138 P HA 0.210 nan 4.420 nan 0.000 0.271 138 P C -2.529 174.565 177.300 -0.343 0.000 1.233 138 P CA -1.009 61.489 63.100 -1.004 0.000 0.789 138 P CB 0.602 31.894 31.700 -0.680 0.000 0.951 139 P HA -0.193 nan 4.420 nan 0.000 0.216 139 P C 1.721 178.977 177.300 -0.074 0.000 1.150 139 P CA 2.024 65.058 63.100 -0.111 0.000 0.843 139 P CB -0.389 31.186 31.700 -0.209 0.000 0.787 140 S N -1.016 114.636 115.700 -0.082 0.000 2.500 140 S HA -0.052 4.418 4.470 -0.000 0.000 0.239 140 S C 1.827 176.381 174.600 -0.077 0.000 0.989 140 S CA 0.992 59.161 58.200 -0.052 0.000 0.951 140 S CB -1.097 62.079 63.200 -0.039 0.000 0.759 140 S HN 0.137 nan 8.310 nan 0.000 0.523 141 A N 1.209 123.968 122.820 -0.102 0.000 2.275 141 A HA 0.556 4.876 4.320 -0.000 0.000 0.212 141 A C 1.250 178.782 177.584 -0.086 0.000 1.201 141 A CA 0.119 52.102 52.037 -0.090 0.000 0.843 141 A CB -0.811 18.131 19.000 -0.097 0.000 0.873 141 A HN 0.587 nan 8.150 nan 0.000 0.492 142 G N -0.474 108.267 108.800 -0.098 0.000 2.380 142 G HA2 0.426 4.386 3.960 -0.000 0.000 0.242 142 G HA3 0.426 4.386 3.960 -0.000 0.000 0.242 142 G C -0.628 174.146 174.900 -0.210 0.000 1.298 142 G CA 0.313 45.326 45.100 -0.145 0.000 0.878 142 G HN 0.682 nan 8.290 nan 0.000 0.542 143 V N 3.515 123.289 119.914 -0.233 0.000 2.891 143 V HA 0.521 4.640 4.120 -0.000 0.000 0.304 143 V C -1.121 174.844 176.094 -0.216 0.000 1.171 143 V CA -1.152 60.995 62.300 -0.254 0.000 0.943 143 V CB 1.632 33.380 31.823 -0.126 0.000 1.037 143 V HN 0.583 nan 8.190 nan 0.000 0.427 144 F N 5.748 125.633 119.950 -0.108 0.000 2.543 144 F HA 0.284 4.811 4.527 -0.000 0.000 0.375 144 F C 1.561 177.298 175.800 -0.104 0.000 1.075 144 F CA 0.149 58.069 58.000 -0.134 0.000 1.225 144 F CB 0.890 39.791 39.000 -0.165 0.000 1.099 144 F HN 0.691 nan 8.300 nan 0.000 0.561 145 K N 1.101 121.563 120.400 0.104 0.000 2.228 145 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 145 K C -0.035 176.594 176.600 0.049 0.000 1.051 145 K CA 0.736 57.053 56.287 0.050 0.000 0.960 145 K CB 0.018 32.536 32.500 0.031 0.000 0.743 145 K HN 0.336 nan 8.250 nan 0.000 0.458 146 N N 0.860 119.581 118.700 0.034 0.000 2.456 146 N HA 0.159 4.899 4.740 -0.000 0.000 0.288 146 N C 0.391 175.888 175.510 -0.023 0.000 1.059 146 N CA 0.223 53.303 53.050 0.050 0.000 0.946 146 N CB 1.728 40.324 38.487 0.180 0.000 1.150 146 N HN 0.210 nan 8.380 nan 0.000 0.479 147 A N 2.333 125.187 122.820 0.057 0.000 1.902 147 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 147 A C 1.762 179.340 177.584 -0.011 0.000 1.181 147 A CA 1.391 53.446 52.037 0.029 0.000 0.623 147 A CB -1.029 18.005 19.000 0.057 0.000 0.818 147 A HN 0.832 nan 8.150 nan 0.000 0.443 148 Y N -1.894 118.375 120.300 -0.051 0.000 2.315 148 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 148 Y C 1.876 177.705 175.900 -0.117 0.000 1.154 148 Y CA 1.372 59.429 58.100 -0.072 0.000 1.229 148 Y CB -0.585 37.831 38.460 -0.073 0.000 0.980 148 Y HN 0.155 nan 8.280 nan 0.000 0.540 149 M N 0.605 119.562 119.600 -1.072 0.000 2.460 149 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 149 M C 1.620 177.615 176.300 -0.508 0.000 1.071 149 M CA 1.424 56.119 55.300 -1.009 0.000 1.096 149 M CB -1.264 30.549 32.600 -1.312 0.000 1.408 149 M HN 0.432 nan 8.290 nan 0.000 0.463 150 T N 0.023 114.438 114.554 -0.231 0.000 2.851 150 T HA -0.084 4.265 4.350 -0.000 0.000 0.262 150 T C 1.392 176.058 174.700 -0.057 0.000 1.043 150 T CA 1.001 63.069 62.100 -0.052 0.000 1.140 150 T CB -0.106 68.767 68.868 0.008 0.000 0.872 150 T HN 0.286 nan 8.240 nan 0.000 0.446 151 D N 1.134 121.496 120.400 -0.063 0.000 2.133 151 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 151 D C 2.244 178.520 176.300 -0.040 0.000 0.997 151 D CA 0.866 54.849 54.000 -0.027 0.000 0.840 151 D CB -0.382 40.420 40.800 0.003 0.000 0.947 151 D HN 0.197 nan 8.370 nan 0.000 0.452 152 V N 1.451 121.312 119.914 -0.090 0.000 2.307 152 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 152 V C 2.582 178.631 176.094 -0.076 0.000 1.045 152 V CA 1.691 63.937 62.300 -0.090 0.000 1.024 152 V CB -0.801 30.933 31.823 -0.148 0.000 0.651 152 V HN 0.172 nan 8.190 nan 0.000 0.449 153 A N 0.037 122.805 122.820 -0.088 0.000 1.940 153 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 153 A C 2.374 179.969 177.584 0.019 0.000 1.176 153 A CA 1.944 53.979 52.037 -0.003 0.000 0.631 153 A CB -0.492 18.566 19.000 0.097 0.000 0.814 153 A HN 0.530 nan 8.150 nan 0.000 0.446 154 R N -1.323 119.183 120.500 0.010 0.000 2.092 154 R HA -0.058 4.281 4.340 -0.000 0.000 0.231 154 R C 2.106 178.413 176.300 0.012 0.000 1.119 154 R CA 1.302 57.411 56.100 0.016 0.000 0.970 154 R CB -0.483 29.824 30.300 0.013 0.000 0.864 154 R HN 0.498 nan 8.270 nan 0.000 0.440 155 L N 1.118 122.343 121.223 0.003 0.000 2.056 155 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 155 L C 1.858 178.734 176.870 0.010 0.000 1.078 155 L CA 1.591 56.434 54.840 0.005 0.000 0.749 155 L CB -0.356 41.702 42.059 -0.002 0.000 0.901 155 L HN 0.114 nan 8.230 nan 0.000 0.433 156 L N -0.531 120.697 121.223 0.008 0.000 2.046 156 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 156 L C 2.709 179.598 176.870 0.031 0.000 1.077 156 L CA 1.143 55.993 54.840 0.017 0.000 0.747 156 L CB -1.034 41.032 42.059 0.011 0.000 0.896 156 L HN 0.386 nan 8.230 nan 0.000 0.432 157 A N 0.507 123.347 122.820 0.033 0.000 1.865 157 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 157 A C 2.527 180.131 177.584 0.034 0.000 1.191 157 A CA 2.439 54.499 52.037 0.038 0.000 0.623 157 A CB -0.887 18.135 19.000 0.037 0.000 0.826 157 A HN 0.529 nan 8.150 nan 0.000 0.444 158 S N -0.650 115.066 115.700 0.027 0.000 2.428 158 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 158 S C 1.716 176.333 174.600 0.028 0.000 1.014 158 S CA 1.758 59.973 58.200 0.025 0.000 0.957 158 S CB -1.080 62.132 63.200 0.020 0.000 0.784 158 S HN 0.839 nan 8.310 nan 0.000 0.499 159 T N -2.693 111.879 114.554 0.030 0.000 3.081 159 T HA 0.455 4.805 4.350 -0.000 0.000 0.250 159 T C 1.533 176.260 174.700 0.045 0.000 1.100 159 T CA 0.540 62.661 62.100 0.034 0.000 1.038 159 T CB -0.397 68.489 68.868 0.030 0.000 0.962 159 T HN 1.165 nan 8.240 nan 0.000 0.516 160 G N 1.210 110.039 108.800 0.048 0.000 2.198 160 G HA2 0.005 3.965 3.960 -0.000 0.000 0.260 160 G HA3 0.005 3.965 3.960 -0.000 0.000 0.260 160 G C 0.162 175.109 174.900 0.079 0.000 1.025 160 G CA -0.040 45.097 45.100 0.061 0.000 0.769 160 G HN 1.205 nan 8.290 nan 0.000 0.507 161 A N 0.283 123.144 122.820 0.069 0.000 2.312 161 A HA 0.950 5.270 4.320 -0.000 0.000 0.328 161 A C -1.434 176.175 177.584 0.042 0.000 1.158 161 A CA -1.183 50.899 52.037 0.076 0.000 0.821 161 A CB 1.887 20.923 19.000 0.060 0.000 1.170 161 A HN 0.242 nan 8.150 nan 0.000 0.490 162 P HA 0.485 nan 4.420 nan 0.000 0.287 162 P C -1.115 176.135 177.300 -0.083 0.000 1.296 162 P CA -0.547 62.530 63.100 -0.037 0.000 0.811 162 P CB 1.040 32.680 31.700 -0.100 0.000 1.211 163 L N 0.635 121.821 121.223 -0.062 0.000 2.295 163 L HA 0.393 4.733 4.340 -0.000 0.000 0.285 163 L C -0.779 176.031 176.870 -0.099 0.000 1.035 163 L CA -0.617 54.182 54.840 -0.069 0.000 0.806 163 L CB 0.166 42.211 42.059 -0.023 0.000 1.214 163 L HN 0.164 nan 8.230 nan 0.000 0.426 164 L N 5.632 126.793 121.223 -0.104 0.000 2.272 164 L HA 0.780 5.120 4.340 -0.000 0.000 0.289 164 L C -0.011 176.844 176.870 -0.026 0.000 1.032 164 L CA -0.543 54.243 54.840 -0.090 0.000 0.810 164 L CB 1.225 43.210 42.059 -0.124 0.000 1.205 164 L HN 0.783 nan 8.230 nan 0.000 0.422 165 A N 3.149 125.975 122.820 0.009 0.000 2.331 165 A HA 0.587 4.906 4.320 -0.000 0.000 0.320 165 A C -0.649 176.994 177.584 0.099 0.000 1.138 165 A CA -0.774 51.296 52.037 0.056 0.000 0.790 165 A CB 0.722 19.749 19.000 0.045 0.000 1.206 165 A HN 0.685 nan 8.150 nan 0.000 0.470 166 N N 1.946 120.731 118.700 0.141 0.000 2.482 166 N HA 0.315 5.055 4.740 -0.000 0.000 0.242 166 N C -0.917 174.723 175.510 0.217 0.000 1.100 166 N CA 0.087 53.241 53.050 0.174 0.000 0.946 166 N CB 1.344 39.981 38.487 0.251 0.000 1.227 166 N HN 0.309 nan 8.380 nan 0.000 0.508 167 V N 3.460 123.418 119.914 0.073 0.000 2.370 167 V HA 0.319 4.439 4.120 -0.000 0.000 0.283 167 V C -0.822 175.223 176.094 -0.081 0.000 1.023 167 V CA -0.597 61.738 62.300 0.058 0.000 0.857 167 V CB 0.383 32.201 31.823 -0.008 0.000 0.985 167 V HN 0.431 nan 8.190 nan 0.000 0.443 168 Y N 5.703 125.999 120.300 -0.006 0.000 2.526 168 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 168 Y C -1.922 173.871 175.900 -0.179 0.000 0.995 168 Y CA -1.917 56.097 58.100 -0.143 0.000 1.304 168 Y CB 2.011 40.191 38.460 -0.466 0.000 1.096 168 Y HN 0.482 nan 8.280 nan 0.000 0.499 169 P HA -0.215 nan 4.420 nan 0.000 0.222 169 P C 1.470 178.744 177.300 -0.043 0.000 1.147 169 P CA 1.193 64.291 63.100 -0.004 0.000 0.790 169 P CB 0.087 31.846 31.700 0.099 0.000 0.780 170 Y N -0.221 119.843 120.300 -0.393 0.000 2.128 170 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 170 Y C 1.841 177.582 175.900 -0.264 0.000 1.154 170 Y CA 1.597 59.237 58.100 -0.766 0.000 1.149 170 Y CB -1.049 36.630 38.460 -1.303 0.000 0.976 170 Y HN -0.152 nan 8.280 nan 0.000 0.505 171 F N -0.015 119.751 119.950 -0.308 0.000 2.186 171 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 171 F C 2.625 178.282 175.800 -0.238 0.000 1.090 171 F CA 0.721 58.516 58.000 -0.342 0.000 1.307 171 F CB -1.574 37.335 39.000 -0.151 0.000 1.019 171 F HN 0.179 nan 8.300 nan 0.000 0.489 172 A N -0.569 122.275 122.820 0.041 0.000 1.855 172 A HA -0.244 4.075 4.320 -0.000 0.000 0.215 172 A C 2.164 179.764 177.584 0.026 0.000 1.191 172 A CA 1.532 53.582 52.037 0.021 0.000 0.613 172 A CB -1.537 17.458 19.000 -0.009 0.000 0.829 172 A HN 0.407 nan 8.150 nan 0.000 0.442 173 Y N 0.559 120.815 120.300 -0.074 0.000 2.097 173 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 173 Y C 2.518 178.423 175.900 0.008 0.000 1.152 173 Y CA 2.262 60.361 58.100 -0.003 0.000 1.136 173 Y CB -0.544 37.944 38.460 0.047 0.000 0.975 173 Y HN 0.315 nan 8.280 nan 0.000 0.498 174 R N 0.158 120.480 120.500 -0.297 0.000 2.096 174 R HA -0.201 4.138 4.340 -0.000 0.000 0.240 174 R C 1.726 177.844 176.300 -0.303 0.000 1.139 174 R CA 2.267 58.206 56.100 -0.269 0.000 0.952 174 R CB -0.443 29.586 30.300 -0.451 0.000 0.854 174 R HN 0.376 nan 8.270 nan 0.000 0.436 175 D N -0.128 120.136 120.400 -0.227 0.000 2.144 175 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 175 D C 0.416 176.599 176.300 -0.195 0.000 0.978 175 D CA 1.108 54.994 54.000 -0.190 0.000 0.833 175 D CB -0.077 40.653 40.800 -0.117 0.000 0.961 175 D HN 0.209 nan 8.370 nan 0.000 0.470 176 N N 0.005 118.599 118.700 -0.176 0.000 2.735 176 N HA 0.124 4.863 4.740 -0.000 0.000 0.312 176 N C -2.098 173.322 175.510 -0.151 0.000 1.843 176 N CA -1.000 51.966 53.050 -0.139 0.000 0.945 176 N CB 1.800 40.247 38.487 -0.065 0.000 1.299 176 N HN -0.033 nan 8.380 nan 0.000 0.489 177 P HA -0.072 nan 4.420 nan 0.000 0.218 177 P C 1.482 178.760 177.300 -0.036 0.000 1.148 177 P CA 0.942 63.898 63.100 -0.241 0.000 0.822 177 P CB 0.353 31.867 31.700 -0.310 0.000 0.784 178 G N -0.023 108.737 108.800 -0.066 0.000 2.414 178 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.215 178 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.215 178 G C 1.733 176.631 174.900 -0.005 0.000 1.188 178 G CA 1.268 46.352 45.100 -0.027 0.000 0.783 178 G HN 0.416 nan 8.290 nan 0.000 0.537 179 S N -0.398 115.290 115.700 -0.020 0.000 2.470 179 S HA 0.264 4.734 4.470 -0.000 0.000 0.225 179 S C 0.888 175.495 174.600 0.012 0.000 1.006 179 S CA -0.132 58.052 58.200 -0.026 0.000 0.934 179 S CB -0.106 63.056 63.200 -0.063 0.000 0.778 179 S HN 0.216 nan 8.310 nan 0.000 0.517 180 I N 2.869 123.497 120.570 0.096 0.000 2.378 180 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 180 I C -0.104 176.227 176.117 0.358 0.000 0.992 180 I CA -0.760 60.677 61.300 0.229 0.000 1.154 180 I CB 2.073 40.266 38.000 0.323 0.000 1.315 180 I HN 0.211 nan 8.210 nan 0.000 0.448 181 S N 5.380 121.240 115.700 0.266 0.000 2.554 181 S HA 0.247 4.717 4.470 -0.000 0.000 0.278 181 S C 0.714 175.385 174.600 0.119 0.000 1.242 181 S CA -0.765 57.570 58.200 0.224 0.000 1.051 181 S CB 1.908 65.178 63.200 0.117 0.000 0.986 181 S HN 0.618 nan 8.310 nan 0.000 0.502 182 L N 2.238 123.458 121.223 -0.006 0.000 2.127 182 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 182 L C 1.887 178.653 176.870 -0.173 0.000 1.089 182 L CA 1.820 56.477 54.840 -0.306 0.000 0.757 182 L CB -1.196 40.745 42.059 -0.196 0.000 0.899 182 L HN 0.752 nan 8.230 nan 0.000 0.434 183 N N -1.300 117.374 118.700 -0.043 0.000 2.039 183 N HA -0.267 4.472 4.740 -0.000 0.000 0.193 183 N C 1.820 177.351 175.510 0.034 0.000 1.044 183 N CA 1.732 54.776 53.050 -0.010 0.000 0.847 183 N CB -0.718 37.791 38.487 0.036 0.000 1.030 183 N HN 0.446 nan 8.380 nan 0.000 0.422 184 Y N 1.424 121.691 120.300 -0.055 0.000 2.193 184 Y HA -0.164 4.386 4.550 -0.000 0.000 0.285 184 Y C 2.192 178.031 175.900 -0.102 0.000 1.166 184 Y CA 1.427 59.505 58.100 -0.037 0.000 1.181 184 Y CB -0.700 37.767 38.460 0.011 0.000 0.976 184 Y HN 0.109 nan 8.280 nan 0.000 0.520 185 A N -1.067 121.710 122.820 -0.072 0.000 1.897 185 A HA -0.131 4.188 4.320 -0.000 0.000 0.215 185 A C 2.046 179.512 177.584 -0.196 0.000 1.181 185 A CA 2.056 54.017 52.037 -0.126 0.000 0.620 185 A CB -1.210 17.741 19.000 -0.082 0.000 0.821 185 A HN 0.495 nan 8.150 nan 0.000 0.443 186 T N -5.597 108.802 114.554 -0.258 0.000 3.206 186 T HA 0.391 4.741 4.350 -0.000 0.000 0.253 186 T C 0.100 174.689 174.700 -0.184 0.000 1.042 186 T CA 0.013 61.946 62.100 -0.279 0.000 0.931 186 T CB -0.783 67.844 68.868 -0.401 0.000 1.029 186 T HN 0.538 nan 8.240 nan 0.000 0.564 187 F N 0.468 120.324 119.950 -0.157 0.000 3.028 187 F HA -0.132 4.394 4.527 -0.000 0.000 0.306 187 F C 0.136 175.876 175.800 -0.100 0.000 0.896 187 F CA 0.008 57.908 58.000 -0.166 0.000 1.184 187 F CB -2.364 36.466 39.000 -0.284 0.000 1.213 187 F HN 0.327 nan 8.300 nan 0.000 0.629 188 Q N 1.109 120.944 119.800 0.058 0.000 2.342 188 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 188 Q C -2.133 173.910 176.000 0.072 0.000 1.038 188 Q CA -1.886 53.943 55.803 0.043 0.000 0.832 188 Q CB 2.120 30.852 28.738 -0.010 0.000 1.323 188 Q HN -0.067 nan 8.270 nan 0.000 0.448 189 P HA 0.010 nan 4.420 nan 0.000 0.265 189 P C 0.318 177.654 177.300 0.060 0.000 1.187 189 P CA 0.805 63.945 63.100 0.067 0.000 0.766 189 P CB 0.774 32.499 31.700 0.042 0.000 0.820 190 G N 1.584 110.424 108.800 0.067 0.000 3.876 190 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.203 190 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.203 190 G C -0.187 174.735 174.900 0.037 0.000 1.162 190 G CA -0.207 44.921 45.100 0.048 0.000 0.903 190 G HN 0.636 nan 8.290 nan 0.000 0.390 191 T N 1.651 116.236 114.554 0.052 0.000 2.895 191 T HA 0.674 5.023 4.350 -0.000 0.000 0.283 191 T C -0.838 173.873 174.700 0.019 0.000 1.014 191 T CA 0.090 62.170 62.100 -0.033 0.000 1.037 191 T CB 2.035 70.775 68.868 -0.214 0.000 1.006 191 T HN 0.222 nan 8.240 nan 0.000 0.468 192 T N 2.277 116.822 114.554 -0.015 0.000 3.031 192 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 192 T C -0.836 173.902 174.700 0.063 0.000 0.985 192 T CA -0.444 61.697 62.100 0.069 0.000 1.008 192 T CB 1.080 69.990 68.868 0.070 0.000 1.005 192 T HN 0.340 nan 8.240 nan 0.000 0.444 193 V N 3.815 123.826 119.914 0.162 0.000 2.555 193 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 193 V C 0.091 176.368 176.094 0.305 0.000 1.038 193 V CA -0.963 61.467 62.300 0.216 0.000 0.887 193 V CB 1.958 33.948 31.823 0.278 0.000 0.991 193 V HN 0.664 nan 8.190 nan 0.000 0.434 194 R N 2.779 123.421 120.500 0.237 0.000 2.387 194 R HA 0.280 4.620 4.340 -0.000 0.000 0.314 194 R C -0.787 175.620 176.300 0.180 0.000 0.958 194 R CA -0.584 55.642 56.100 0.209 0.000 0.846 194 R CB 1.214 31.587 30.300 0.122 0.000 1.147 194 R HN 0.826 nan 8.270 nan 0.000 0.447 195 D N 3.529 124.062 120.400 0.223 0.000 2.338 195 D HA -0.034 4.606 4.640 -0.000 0.000 0.255 195 D C 0.740 177.067 176.300 0.044 0.000 1.237 195 D CA 0.210 54.268 54.000 0.097 0.000 0.883 195 D CB 1.383 42.302 40.800 0.199 0.000 1.087 195 D HN 0.533 nan 8.370 nan 0.000 0.485 196 Q N 3.637 123.428 119.800 -0.015 0.000 2.084 196 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 196 Q C 1.141 177.136 176.000 -0.008 0.000 0.978 196 Q CA 1.190 56.989 55.803 -0.007 0.000 0.844 196 Q CB 0.136 28.861 28.738 -0.022 0.000 0.898 196 Q HN 0.564 nan 8.270 nan 0.000 0.426 197 N N 1.602 120.286 118.700 -0.027 0.000 2.094 197 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 197 N C 1.208 176.718 175.510 -0.000 0.000 1.023 197 N CA 1.860 54.898 53.050 -0.020 0.000 0.857 197 N CB -0.411 38.054 38.487 -0.037 0.000 1.013 197 N HN 0.479 nan 8.380 nan 0.000 0.426 198 N N -2.243 116.468 118.700 0.018 0.000 2.159 198 N HA 0.174 4.914 4.740 -0.000 0.000 0.217 198 N C 0.870 176.398 175.510 0.030 0.000 1.223 198 N CA 0.588 53.653 53.050 0.025 0.000 0.896 198 N CB 0.164 38.672 38.487 0.035 0.000 1.064 198 N HN 0.162 nan 8.380 nan 0.000 0.518 199 G N 0.621 109.444 108.800 0.039 0.000 2.153 199 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 199 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 199 G C -0.312 174.611 174.900 0.039 0.000 0.994 199 G CA 0.504 45.626 45.100 0.038 0.000 0.698 199 G HN 0.344 nan 8.290 nan 0.000 0.521 200 L N 0.379 121.638 121.223 0.059 0.000 2.418 200 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 200 L C 0.871 177.723 176.870 -0.030 0.000 1.143 200 L CA -0.234 54.592 54.840 -0.023 0.000 0.809 200 L CB 1.056 43.074 42.059 -0.069 0.000 1.124 200 L HN 0.109 nan 8.230 nan 0.000 0.456 201 T N 0.505 114.961 114.554 -0.164 0.000 2.859 201 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 201 T C -1.070 173.467 174.700 -0.272 0.000 1.005 201 T CA -0.241 61.818 62.100 -0.069 0.000 1.025 201 T CB 0.758 69.623 68.868 -0.005 0.000 0.977 201 T HN 0.171 nan 8.240 nan 0.000 0.458 202 Y N 0.875 121.286 120.300 0.183 0.000 2.361 202 Y HA 0.372 4.922 4.550 -0.000 0.000 0.337 202 Y C 1.414 177.518 175.900 0.340 0.000 0.965 202 Y CA -0.873 57.385 58.100 0.263 0.000 1.091 202 Y CB 1.883 40.533 38.460 0.316 0.000 1.182 202 Y HN 0.749 nan 8.280 nan 0.000 0.450 203 T N -2.938 111.893 114.554 0.462 0.000 3.010 203 T HA 0.223 4.573 4.350 -0.000 0.000 0.257 203 T C 0.112 175.095 174.700 0.471 0.000 1.020 203 T CA 0.080 62.449 62.100 0.448 0.000 0.938 203 T CB 0.017 69.046 68.868 0.268 0.000 1.049 203 T HN 0.434 nan 8.240 nan 0.000 0.522 204 S N 0.661 116.522 115.700 0.270 0.000 2.541 204 S HA 0.612 5.082 4.470 -0.000 0.000 0.280 204 S C 0.390 174.629 174.600 -0.603 0.000 1.112 204 S CA -0.912 57.144 58.200 -0.240 0.000 0.925 204 S CB 1.975 65.158 63.200 -0.029 0.000 1.067 204 S HN -0.005 nan 8.310 nan 0.000 0.479 205 L N 1.839 122.406 121.223 -1.093 0.000 2.131 205 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 205 L C 1.753 178.477 176.870 -0.242 0.000 1.092 205 L CA 1.703 56.110 54.840 -0.721 0.000 0.759 205 L CB -1.151 40.606 42.059 -0.503 0.000 0.903 205 L HN 0.867 nan 8.230 nan 0.000 0.435 206 F N 0.546 120.299 119.950 -0.329 0.000 2.046 206 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 206 F C 2.206 178.038 175.800 0.054 0.000 1.123 206 F CA 2.134 60.073 58.000 -0.102 0.000 1.199 206 F CB -0.448 38.530 39.000 -0.037 0.000 0.972 206 F HN 0.192 nan 8.300 nan 0.000 0.474 207 D N 0.590 121.164 120.400 0.289 0.000 2.106 207 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 207 D C 2.400 178.838 176.300 0.230 0.000 0.997 207 D CA 1.743 55.950 54.000 0.346 0.000 0.834 207 D CB -1.026 40.111 40.800 0.562 0.000 0.956 207 D HN 0.383 nan 8.370 nan 0.000 0.448 208 A N 0.561 123.452 122.820 0.118 0.000 1.917 208 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 208 A C 2.309 179.847 177.584 -0.076 0.000 1.182 208 A CA 1.985 53.902 52.037 -0.201 0.000 0.633 208 A CB -0.654 18.264 19.000 -0.137 0.000 0.819 208 A HN 0.192 nan 8.150 nan 0.000 0.448 209 M N -1.078 118.467 119.600 -0.093 0.000 2.077 209 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 209 M C 2.154 178.503 176.300 0.081 0.000 1.070 209 M CA 1.583 56.837 55.300 -0.076 0.000 1.125 209 M CB -0.432 31.889 32.600 -0.465 0.000 1.339 209 M HN 0.252 nan 8.290 nan 0.000 0.409 210 V N 0.475 120.309 119.914 -0.134 0.000 2.287 210 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 210 V C 1.601 177.686 176.094 -0.015 0.000 1.053 210 V CA 2.004 64.217 62.300 -0.146 0.000 1.027 210 V CB -0.819 30.851 31.823 -0.256 0.000 0.646 210 V HN 0.415 nan 8.190 nan 0.000 0.447 211 D N 0.074 120.557 120.400 0.137 0.000 2.309 211 D HA -0.064 4.575 4.640 -0.000 0.000 0.212 211 D C 2.075 178.461 176.300 0.144 0.000 0.968 211 D CA 1.318 55.468 54.000 0.252 0.000 0.882 211 D CB -0.178 40.822 40.800 0.335 0.000 0.918 211 D HN 0.475 nan 8.370 nan 0.000 0.503 212 A N 0.076 122.948 122.820 0.086 0.000 1.929 212 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 212 A C 2.393 179.933 177.584 -0.074 0.000 1.176 212 A CA 0.655 52.711 52.037 0.032 0.000 0.628 212 A CB -0.394 18.689 19.000 0.139 0.000 0.816 212 A HN 0.140 nan 8.150 nan 0.000 0.444 213 V N -1.337 118.536 119.914 -0.069 0.000 2.358 213 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 213 V C 2.345 178.347 176.094 -0.153 0.000 1.047 213 V CA 1.678 63.881 62.300 -0.162 0.000 1.035 213 V CB -1.018 30.713 31.823 -0.154 0.000 0.658 213 V HN 0.619 nan 8.190 nan 0.000 0.452 214 Y N 0.741 121.021 120.300 -0.033 0.000 2.242 214 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 214 Y C 2.500 178.350 175.900 -0.083 0.000 1.137 214 Y CA 0.757 58.839 58.100 -0.029 0.000 1.181 214 Y CB -1.129 37.341 38.460 0.016 0.000 0.989 214 Y HN 0.191 nan 8.280 nan 0.000 0.527 215 A N 0.060 122.912 122.820 0.053 0.000 1.865 215 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 215 A C 2.533 180.018 177.584 -0.164 0.000 1.191 215 A CA 2.199 54.211 52.037 -0.042 0.000 0.623 215 A CB -1.345 17.618 19.000 -0.061 0.000 0.826 215 A HN 0.380 nan 8.150 nan 0.000 0.444 216 A N -0.455 122.158 122.820 -0.345 0.000 1.908 216 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 216 A C 2.217 179.399 177.584 -0.671 0.000 1.181 216 A CA 1.638 53.239 52.037 -0.727 0.000 0.627 216 A CB -0.661 17.532 19.000 -1.346 0.000 0.818 216 A HN 0.493 nan 8.150 nan 0.000 0.445 217 L N -0.752 120.263 121.223 -0.348 0.000 1.994 217 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 217 L C 2.719 179.593 176.870 0.007 0.000 1.071 217 L CA 1.861 56.694 54.840 -0.011 0.000 0.745 217 L CB -0.647 41.493 42.059 0.135 0.000 0.892 217 L HN 0.495 nan 8.230 nan 0.000 0.431 218 E N 0.141 120.336 120.200 -0.008 0.000 2.058 218 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 218 E C 2.181 178.767 176.600 -0.024 0.000 0.997 218 E CA 1.364 57.761 56.400 -0.004 0.000 0.801 218 E CB -0.096 29.600 29.700 -0.007 0.000 0.746 218 E HN 0.437 nan 8.360 nan 0.000 0.450 219 K N 0.402 120.762 120.400 -0.066 0.000 2.147 219 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 219 K C 2.023 178.609 176.600 -0.023 0.000 1.049 219 K CA 0.977 57.228 56.287 -0.059 0.000 0.936 219 K CB -0.065 32.376 32.500 -0.100 0.000 0.722 219 K HN 0.051 nan 8.250 nan 0.000 0.446 220 A N 0.365 123.184 122.820 -0.001 0.000 2.168 220 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 220 A C 1.438 179.054 177.584 0.054 0.000 1.152 220 A CA 1.136 53.218 52.037 0.075 0.000 0.716 220 A CB -0.372 18.755 19.000 0.211 0.000 0.794 220 A HN 0.435 nan 8.150 nan 0.000 0.465 221 G N -2.800 106.021 108.800 0.035 0.000 2.134 221 G HA2 0.159 4.119 3.960 -0.000 0.000 0.209 221 G HA3 0.159 4.119 3.960 -0.000 0.000 0.209 221 G C 0.269 175.192 174.900 0.039 0.000 0.993 221 G CA 0.106 45.224 45.100 0.029 0.000 0.669 221 G HN 1.653 nan 8.290 nan 0.000 0.519 222 A N 0.083 122.936 122.820 0.054 0.000 3.165 222 A HA 0.788 5.108 4.320 -0.000 0.000 0.331 222 A C -0.759 176.867 177.584 0.069 0.000 1.034 222 A CA -0.452 51.624 52.037 0.065 0.000 0.906 222 A CB 0.800 19.852 19.000 0.088 0.000 1.054 222 A HN 0.110 nan 8.150 nan 0.000 0.484 223 P HA -0.128 nan 4.420 nan 0.000 0.216 223 P C 1.474 178.793 177.300 0.031 0.000 1.153 223 P CA 1.825 64.944 63.100 0.032 0.000 0.848 223 P CB 0.341 32.047 31.700 0.011 0.000 0.787 224 A N -0.985 121.856 122.820 0.034 0.000 2.238 224 A HA 0.108 4.428 4.320 -0.000 0.000 0.208 224 A C 0.719 178.344 177.584 0.067 0.000 1.177 224 A CA 0.098 52.155 52.037 0.034 0.000 0.804 224 A CB -0.917 18.100 19.000 0.027 0.000 0.823 224 A HN 0.001 nan 8.150 nan 0.000 0.482 225 V N 1.456 121.429 119.914 0.099 0.000 2.572 225 V HA 0.069 4.188 4.120 -0.000 0.000 0.291 225 V C 0.487 176.709 176.094 0.213 0.000 1.039 225 V CA 0.084 62.461 62.300 0.128 0.000 1.055 225 V CB 0.757 32.652 31.823 0.121 0.000 0.969 225 V HN 0.443 nan 8.190 nan 0.000 0.482 226 K N 3.064 123.574 120.400 0.184 0.000 2.090 226 K HA 0.673 4.992 4.320 -0.000 0.000 0.249 226 K C -0.925 175.777 176.600 0.171 0.000 0.995 226 K CA -0.648 55.791 56.287 0.253 0.000 0.914 226 K CB 1.785 34.391 32.500 0.176 0.000 1.057 226 K HN 0.417 nan 8.250 nan 0.000 0.462 227 V N 2.099 122.103 119.914 0.151 0.000 2.495 227 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 227 V C -0.724 175.384 176.094 0.023 0.000 1.031 227 V CA -0.864 61.411 62.300 -0.041 0.000 0.871 227 V CB 1.853 33.460 31.823 -0.360 0.000 0.988 227 V HN 0.410 nan 8.190 nan 0.000 0.432 228 V N 5.650 125.556 119.914 -0.014 0.000 2.384 228 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 228 V C 0.035 176.180 176.094 0.087 0.000 1.020 228 V CA -0.638 61.690 62.300 0.046 0.000 0.850 228 V CB 1.956 33.722 31.823 -0.095 0.000 0.987 228 V HN 0.611 nan 8.190 nan 0.000 0.436 229 V N 5.487 125.513 119.914 0.187 0.000 2.364 229 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 229 V C 1.472 177.728 176.094 0.269 0.000 1.075 229 V CA 0.669 63.092 62.300 0.205 0.000 1.033 229 V CB 0.783 32.790 31.823 0.306 0.000 1.116 229 V HN 1.107 nan 8.190 nan 0.000 0.488 230 S N 2.860 118.654 115.700 0.157 0.000 2.607 230 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 230 S C 0.389 175.108 174.600 0.199 0.000 0.969 230 S CA -0.025 58.242 58.200 0.113 0.000 0.927 230 S CB -0.022 63.161 63.200 -0.028 0.000 0.772 230 S HN 0.800 nan 8.310 nan 0.000 0.533 231 E N -0.441 119.875 120.200 0.194 0.000 2.478 231 E HA 0.503 4.853 4.350 -0.000 0.000 0.293 231 E C -1.864 174.641 176.600 -0.157 0.000 1.011 231 E CA -0.301 56.183 56.400 0.139 0.000 0.834 231 E CB 2.032 31.801 29.700 0.115 0.000 1.226 231 E HN 0.098 nan 8.360 nan 0.000 0.419 232 S N 0.819 116.419 115.700 -0.167 0.000 2.560 232 S HA 0.822 5.292 4.470 -0.000 0.000 0.283 232 S C -1.116 173.537 174.600 0.089 0.000 1.141 232 S CA 0.074 58.086 58.200 -0.314 0.000 0.902 232 S CB 1.593 64.900 63.200 0.179 0.000 1.104 232 S HN 0.759 nan 8.310 nan 0.000 0.454 233 G N 2.238 111.137 108.800 0.164 0.000 2.495 233 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 233 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 233 G C -2.529 172.673 174.900 0.503 0.000 1.397 233 G CA -0.451 44.997 45.100 0.580 0.000 0.790 233 G HN 0.585 nan 8.290 nan 0.000 0.486 234 W N 1.797 123.197 121.300 0.166 0.000 3.211 234 W HA 0.502 5.162 4.660 -0.000 0.000 0.335 234 W C -2.720 173.468 176.519 -0.550 0.000 1.113 234 W CA -1.881 55.266 57.345 -0.331 0.000 1.235 234 W CB 2.505 31.784 29.460 -0.302 0.000 1.365 234 W HN 0.492 nan 8.180 nan 0.000 0.476 235 P HA 0.063 nan 4.420 nan 0.000 0.275 235 P C 0.509 177.642 177.300 -0.278 0.000 1.227 235 P CA 0.213 62.799 63.100 -0.857 0.000 0.781 235 P CB 1.506 32.491 31.700 -1.192 0.000 0.906 236 S N 1.684 117.316 115.700 -0.113 0.000 2.558 236 S HA 0.446 4.916 4.470 -0.000 0.000 0.217 236 S C 0.681 175.273 174.600 -0.014 0.000 0.975 236 S CA 0.200 58.398 58.200 -0.002 0.000 0.912 236 S CB -0.222 63.060 63.200 0.136 0.000 0.776 236 S HN 0.789 nan 8.310 nan 0.000 0.526 237 A N -1.029 121.763 122.820 -0.046 0.000 2.540 237 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 237 A C 0.600 178.177 177.584 -0.012 0.000 1.083 237 A CA -0.217 51.814 52.037 -0.010 0.000 0.650 237 A CB -0.156 18.856 19.000 0.020 0.000 1.292 237 A HN 1.376 nan 8.150 nan 0.000 0.435 238 G N -1.766 107.049 108.800 0.025 0.000 2.175 238 G HA2 0.473 4.433 3.960 -0.000 0.000 0.244 238 G HA3 0.473 4.433 3.960 -0.000 0.000 0.244 238 G C 1.392 176.336 174.900 0.073 0.000 0.982 238 G CA 1.099 46.227 45.100 0.047 0.000 0.641 238 G HN 2.860 nan 8.290 nan 0.000 0.527 239 G N -1.365 107.487 108.800 0.086 0.000 2.341 239 G HA2 0.550 4.509 3.960 -0.000 0.000 0.299 239 G HA3 0.550 4.509 3.960 -0.000 0.000 0.299 239 G C -0.733 174.287 174.900 0.200 0.000 1.274 239 G CA -0.061 45.130 45.100 0.152 0.000 0.853 239 G HN 1.388 nan 8.290 nan 0.000 0.493 240 F N 1.918 121.942 119.950 0.123 0.000 2.571 240 F HA 0.410 4.936 4.527 -0.000 0.000 0.384 240 F C 1.232 177.192 175.800 0.265 0.000 1.058 240 F CA 1.254 59.335 58.000 0.135 0.000 1.200 240 F CB 0.732 39.763 39.000 0.051 0.000 1.077 240 F HN 2.051 nan 8.300 nan 0.000 0.558 241 A N 3.410 125.938 122.820 -0.486 0.000 3.396 241 A HA -0.149 4.171 4.320 -0.000 0.000 0.267 241 A C 0.662 178.318 177.584 0.121 0.000 1.139 241 A CA 0.763 52.650 52.037 -0.250 0.000 1.115 241 A CB -2.516 16.350 19.000 -0.224 0.000 1.133 241 A HN 1.999 nan 8.150 nan 0.000 0.920 242 A N 0.501 123.340 122.820 0.032 0.000 2.350 242 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 242 A C 0.598 178.189 177.584 0.013 0.000 1.231 242 A CA 0.927 52.952 52.037 -0.019 0.000 0.883 242 A CB -0.237 18.703 19.000 -0.099 0.000 1.133 242 A HN 2.206 nan 8.150 nan 0.000 0.533 243 S N 0.758 116.469 115.700 0.018 0.000 2.567 243 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 243 S C 0.585 175.124 174.600 -0.101 0.000 1.152 243 S CA -0.089 58.092 58.200 -0.031 0.000 0.835 243 S CB 1.022 64.199 63.200 -0.037 0.000 1.115 243 S HN 1.661 nan 8.310 nan 0.000 0.459 244 A N 1.550 124.311 122.820 -0.097 0.000 1.902 244 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 244 A C 2.081 179.452 177.584 -0.354 0.000 1.181 244 A CA 2.125 54.050 52.037 -0.188 0.000 0.623 244 A CB -1.684 17.306 19.000 -0.016 0.000 0.818 244 A HN 1.511 nan 8.150 nan 0.000 0.443 245 G N -0.088 108.571 108.800 -0.235 0.000 2.421 245 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 245 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 245 G C 1.449 176.134 174.900 -0.359 0.000 1.171 245 G CA 1.131 46.077 45.100 -0.256 0.000 0.775 245 G HN 0.518 nan 8.290 nan 0.000 0.543 246 N N 1.170 119.649 118.700 -0.369 0.000 2.120 246 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 246 N C 2.484 177.474 175.510 -0.867 0.000 1.024 246 N CA 1.325 54.014 53.050 -0.601 0.000 0.852 246 N CB -0.555 37.676 38.487 -0.426 0.000 1.003 246 N HN 0.298 nan 8.380 nan 0.000 0.424 247 A N 1.171 123.617 122.820 -0.622 0.000 1.930 247 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 247 A C 2.271 179.427 177.584 -0.713 0.000 1.175 247 A CA 1.059 52.782 52.037 -0.523 0.000 0.627 247 A CB -0.372 18.387 19.000 -0.402 0.000 0.815 247 A HN 0.158 nan 8.150 nan 0.000 0.443 248 R N -0.520 119.409 120.500 -0.951 0.000 2.062 248 R HA -0.112 4.227 4.340 -0.000 0.000 0.231 248 R C 2.173 178.239 176.300 -0.391 0.000 1.136 248 R CA 2.134 57.813 56.100 -0.700 0.000 0.948 248 R CB -0.889 29.114 30.300 -0.495 0.000 0.845 248 R HN 0.499 nan 8.270 nan 0.000 0.430 249 T N 0.581 114.900 114.554 -0.390 0.000 2.665 249 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 249 T C 1.529 176.056 174.700 -0.289 0.000 1.035 249 T CA 1.862 63.772 62.100 -0.317 0.000 1.151 249 T CB -0.612 68.058 68.868 -0.331 0.000 0.862 249 T HN 0.385 nan 8.240 nan 0.000 0.438 250 Y N 2.749 122.780 120.300 -0.447 0.000 2.089 250 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 250 Y C 2.395 178.256 175.900 -0.065 0.000 1.139 250 Y CA 1.507 59.448 58.100 -0.264 0.000 1.123 250 Y CB -0.488 37.754 38.460 -0.364 0.000 0.980 250 Y HN 0.109 nan 8.280 nan 0.000 0.493 251 N N 0.172 118.827 118.700 -0.075 0.000 2.043 251 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 251 N C 1.859 177.231 175.510 -0.231 0.000 1.037 251 N CA 1.656 54.661 53.050 -0.075 0.000 0.851 251 N CB -0.720 37.834 38.487 0.111 0.000 1.027 251 N HN 0.406 nan 8.380 nan 0.000 0.422 252 Q N 0.701 120.358 119.800 -0.238 0.000 2.084 252 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 252 Q C 1.971 177.776 176.000 -0.325 0.000 0.978 252 Q CA 1.830 57.472 55.803 -0.269 0.000 0.844 252 Q CB -0.923 27.676 28.738 -0.232 0.000 0.898 252 Q HN 0.408 nan 8.270 nan 0.000 0.426 253 G N 0.571 109.156 108.800 -0.358 0.000 2.446 253 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 253 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 253 G C 1.329 175.692 174.900 -0.895 0.000 1.168 253 G CA 0.988 45.797 45.100 -0.485 0.000 0.771 253 G HN 0.417 nan 8.290 nan 0.000 0.551 254 L N 0.838 121.537 121.223 -0.874 0.000 1.994 254 L HA 0.037 4.376 4.340 -0.000 0.000 0.208 254 L C 2.719 179.267 176.870 -0.536 0.000 1.071 254 L CA 1.441 55.745 54.840 -0.894 0.000 0.745 254 L CB -0.527 41.168 42.059 -0.607 0.000 0.892 254 L HN 0.280 nan 8.230 nan 0.000 0.431 255 I N 0.063 120.417 120.570 -0.359 0.000 2.264 255 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 255 I C 1.436 177.423 176.117 -0.217 0.000 1.111 255 I CA 1.220 62.385 61.300 -0.225 0.000 1.382 255 I CB -0.453 37.427 38.000 -0.200 0.000 1.060 255 I HN 0.393 nan 8.210 nan 0.000 0.418 256 N N -0.782 117.754 118.700 -0.274 0.000 2.398 256 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 256 N C 1.391 176.771 175.510 -0.216 0.000 1.122 256 N CA 0.658 53.577 53.050 -0.219 0.000 0.866 256 N CB -0.084 38.275 38.487 -0.214 0.000 0.970 256 N HN 0.552 nan 8.380 nan 0.000 0.462 257 H N -0.477 118.335 119.070 -0.430 0.000 2.501 257 H HA 0.069 4.625 4.556 -0.000 0.000 0.281 257 H C 1.832 177.029 175.328 -0.218 0.000 0.988 257 H CA 0.502 56.306 56.048 -0.408 0.000 1.232 257 H CB 0.106 29.376 29.762 -0.819 0.000 1.455 257 H HN -0.079 nan 8.280 nan 0.000 0.501 258 V N -0.628 119.251 119.914 -0.058 0.000 2.546 258 V HA -0.126 3.994 4.120 -0.000 0.000 0.254 258 V C 2.282 178.372 176.094 -0.007 0.000 1.076 258 V CA 1.869 64.197 62.300 0.046 0.000 1.087 258 V CB -1.439 30.427 31.823 0.072 0.000 0.674 258 V HN 0.503 nan 8.190 nan 0.000 0.470 259 G N 0.326 109.088 108.800 -0.063 0.000 2.535 259 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 259 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 259 G C 1.248 176.111 174.900 -0.062 0.000 1.122 259 G CA 0.614 45.685 45.100 -0.048 0.000 0.769 259 G HN 0.837 nan 8.290 nan 0.000 0.549 260 G N -0.982 107.745 108.800 -0.121 0.000 3.159 260 G HA2 0.465 4.425 3.960 -0.000 0.000 0.232 260 G HA3 0.465 4.425 3.960 -0.000 0.000 0.232 260 G C 1.002 175.857 174.900 -0.075 0.000 1.116 260 G CA 0.528 45.556 45.100 -0.118 0.000 0.767 260 G HN 1.050 nan 8.290 nan 0.000 0.547 261 G N 0.036 108.826 108.800 -0.017 0.000 2.569 261 G HA2 0.095 4.055 3.960 -0.000 0.000 0.259 261 G HA3 0.095 4.055 3.960 -0.000 0.000 0.259 261 G C 0.270 175.235 174.900 0.109 0.000 1.263 261 G CA 0.781 45.929 45.100 0.080 0.000 0.928 261 G HN 1.536 nan 8.290 nan 0.000 0.572 262 T N -3.320 111.323 114.554 0.148 0.000 2.864 262 T HA 0.732 5.082 4.350 -0.000 0.000 0.289 262 T C -2.033 172.721 174.700 0.090 0.000 1.082 262 T CA -0.506 61.707 62.100 0.188 0.000 1.009 262 T CB 2.263 71.309 68.868 0.297 0.000 1.234 262 T HN 0.334 nan 8.240 nan 0.000 0.526 263 P HA -0.003 nan 4.420 nan 0.000 0.219 263 P C 1.415 178.711 177.300 -0.006 0.000 1.146 263 P CA 0.867 63.928 63.100 -0.065 0.000 0.808 263 P CB 0.144 31.657 31.700 -0.312 0.000 0.779 264 K N -0.790 119.650 120.400 0.065 0.000 2.186 264 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 264 K C 0.580 177.142 176.600 -0.064 0.000 1.052 264 K CA 0.958 57.257 56.287 0.020 0.000 0.965 264 K CB 0.177 32.715 32.500 0.063 0.000 0.746 264 K HN 0.169 nan 8.250 nan 0.000 0.457 265 K N 0.976 121.352 120.400 -0.039 0.000 2.690 265 K HA 0.235 4.555 4.320 -0.000 0.000 0.243 265 K C -0.148 176.457 176.600 0.009 0.000 0.982 265 K CA -0.302 55.944 56.287 -0.068 0.000 0.955 265 K CB 1.446 33.833 32.500 -0.189 0.000 1.185 265 K HN -0.253 nan 8.250 nan 0.000 0.467 266 R N 1.700 122.198 120.500 -0.004 0.000 2.391 266 R HA 0.030 4.370 4.340 -0.000 0.000 0.225 266 R C -0.285 176.021 176.300 0.009 0.000 1.079 266 R CA 0.379 56.481 56.100 0.002 0.000 1.147 266 R CB -0.351 29.941 30.300 -0.014 0.000 1.103 266 R HN 0.639 nan 8.270 nan 0.000 0.499 267 E N 0.092 120.308 120.200 0.026 0.000 2.283 267 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 267 E C -0.338 176.297 176.600 0.058 0.000 1.045 267 E CA -0.699 55.723 56.400 0.036 0.000 0.884 267 E CB 0.894 30.619 29.700 0.043 0.000 1.106 267 E HN 0.023 nan 8.360 nan 0.000 0.408 268 A N 1.597 124.449 122.820 0.052 0.000 2.498 268 A HA 0.163 4.483 4.320 -0.000 0.000 0.239 268 A C -0.481 177.169 177.584 0.109 0.000 1.068 268 A CA -0.228 51.846 52.037 0.063 0.000 0.766 268 A CB 0.019 19.047 19.000 0.047 0.000 1.003 268 A HN 0.412 nan 8.150 nan 0.000 0.497 269 L N 1.768 123.075 121.223 0.140 0.000 2.272 269 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 269 L C 0.306 177.285 176.870 0.182 0.000 1.032 269 L CA -0.227 54.729 54.840 0.194 0.000 0.810 269 L CB 1.194 43.416 42.059 0.272 0.000 1.205 269 L HN 0.799 nan 8.230 nan 0.000 0.422 270 E N 3.207 123.520 120.200 0.188 0.000 2.299 270 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 270 E C -1.068 175.671 176.600 0.232 0.000 1.043 270 E CA 0.110 56.625 56.400 0.192 0.000 0.895 270 E CB 0.479 30.335 29.700 0.260 0.000 1.011 270 E HN 0.754 nan 8.360 nan 0.000 0.432 271 T N 4.162 118.800 114.554 0.139 0.000 2.912 271 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 271 T C -1.536 173.161 174.700 -0.006 0.000 1.052 271 T CA -0.549 61.668 62.100 0.194 0.000 0.996 271 T CB 0.530 69.514 68.868 0.193 0.000 1.070 271 T HN 0.269 nan 8.240 nan 0.000 0.465 272 Y N 1.594 122.009 120.300 0.191 0.000 2.326 272 Y HA 0.538 5.088 4.550 -0.000 0.000 0.331 272 Y C 0.289 176.331 175.900 0.237 0.000 0.962 272 Y CA -1.240 56.985 58.100 0.208 0.000 1.167 272 Y CB 0.696 39.281 38.460 0.209 0.000 1.148 272 Y HN 0.508 nan 8.280 nan 0.000 0.463 273 I N 4.166 124.918 120.570 0.304 0.000 2.496 273 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 273 I C -0.500 175.851 176.117 0.390 0.000 1.080 273 I CA -0.104 61.391 61.300 0.325 0.000 1.404 273 I CB 0.513 38.678 38.000 0.276 0.000 1.403 273 I HN 0.478 nan 8.210 nan 0.000 0.539 274 F N 7.089 127.212 119.950 0.288 0.000 2.361 274 F HA 0.697 5.223 4.527 -0.000 0.000 0.364 274 F C 0.059 176.085 175.800 0.377 0.000 1.117 274 F CA -0.235 57.948 58.000 0.305 0.000 1.071 274 F CB 0.571 39.722 39.000 0.252 0.000 1.188 274 F HN 0.495 nan 8.300 nan 0.000 0.464 275 A N 5.370 128.111 122.820 -0.131 0.000 2.567 275 A HA 0.534 4.854 4.320 -0.000 0.000 0.289 275 A C 0.321 177.861 177.584 -0.075 0.000 1.177 275 A CA -0.725 51.142 52.037 -0.284 0.000 0.694 275 A CB 1.206 19.701 19.000 -0.841 0.000 1.292 275 A HN 0.742 nan 8.150 nan 0.000 0.425 276 M N -0.206 119.335 119.600 -0.097 0.000 2.065 276 M HA 0.160 4.640 4.480 -0.000 0.000 0.259 276 M C -0.459 175.605 176.300 -0.394 0.000 1.069 276 M CA 2.000 57.108 55.300 -0.319 0.000 1.110 276 M CB -0.642 31.582 32.600 -0.627 0.000 1.328 276 M HN 0.546 nan 8.290 nan 0.000 0.405 277 F N -0.817 119.234 119.950 0.169 0.000 2.593 277 F HA 0.412 4.938 4.527 -0.000 0.000 0.320 277 F C 0.087 175.953 175.800 0.111 0.000 1.060 277 F CA -1.781 56.310 58.000 0.152 0.000 0.940 277 F CB 0.360 39.453 39.000 0.156 0.000 1.268 277 F HN -0.174 nan 8.300 nan 0.000 0.475 278 N N 1.168 120.058 118.700 0.318 0.000 2.513 278 N HA 0.101 4.841 4.740 -0.000 0.000 0.268 278 N C -0.795 174.842 175.510 0.213 0.000 1.180 278 N CA -0.060 53.124 53.050 0.224 0.000 0.948 278 N CB 0.533 39.125 38.487 0.175 0.000 1.083 278 N HN 0.633 nan 8.380 nan 0.000 0.455 279 E N 1.147 121.461 120.200 0.189 0.000 2.042 279 E HA 0.038 4.388 4.350 -0.000 0.000 0.260 279 E C 0.463 177.140 176.600 0.129 0.000 0.975 279 E CA -0.498 55.996 56.400 0.157 0.000 0.799 279 E CB 0.188 29.978 29.700 0.151 0.000 1.131 279 E HN 0.463 nan 8.360 nan 0.000 0.423 280 N N 2.559 121.322 118.700 0.104 0.000 2.635 280 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 280 N C 0.537 176.088 175.510 0.069 0.000 1.155 280 N CA 0.936 54.036 53.050 0.083 0.000 0.927 280 N CB 0.166 38.692 38.487 0.065 0.000 0.976 280 N HN 0.419 nan 8.380 nan 0.000 0.448 281 Q N -0.930 118.912 119.800 0.070 0.000 2.139 281 Q HA 0.184 4.524 4.340 -0.000 0.000 0.219 281 Q C -0.473 175.558 176.000 0.053 0.000 0.805 281 Q CA -0.432 55.403 55.803 0.053 0.000 1.024 281 Q CB 0.827 29.590 28.738 0.042 0.000 1.163 281 Q HN 0.221 nan 8.270 nan 0.000 0.485 282 K N 1.811 122.254 120.400 0.072 0.000 2.202 282 K HA 0.188 4.508 4.320 -0.000 0.000 0.264 282 K C 0.655 177.289 176.600 0.056 0.000 1.010 282 K CA 0.228 56.556 56.287 0.069 0.000 0.940 282 K CB 0.993 33.557 32.500 0.108 0.000 0.983 282 K HN 0.096 nan 8.250 nan 0.000 0.475 283 T N -2.213 112.363 114.554 0.037 0.000 2.893 283 T HA 0.675 5.024 4.350 -0.000 0.000 0.281 283 T C 0.778 175.493 174.700 0.026 0.000 1.027 283 T CA -0.017 62.098 62.100 0.026 0.000 0.953 283 T CB 1.196 70.069 68.868 0.009 0.000 1.434 283 T HN 0.792 nan 8.240 nan 0.000 0.597 284 G N 0.501 109.307 108.800 0.011 0.000 2.584 284 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.229 284 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.229 284 G C -0.541 174.373 174.900 0.023 0.000 1.320 284 G CA 0.050 45.151 45.100 0.002 0.000 0.891 284 G HN 1.160 nan 8.290 nan 0.000 0.573 285 D N 0.593 121.009 120.400 0.027 0.000 2.423 285 D HA 0.542 5.182 4.640 -0.000 0.000 0.238 285 D C 1.695 178.050 176.300 0.093 0.000 1.142 285 D CA 1.267 55.300 54.000 0.055 0.000 0.884 285 D CB 0.937 41.774 40.800 0.061 0.000 1.199 285 D HN 1.186 nan 8.370 nan 0.000 0.438 286 A N 2.420 125.290 122.820 0.083 0.000 2.042 286 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 286 A C 2.117 179.765 177.584 0.108 0.000 1.167 286 A CA 2.446 54.535 52.037 0.086 0.000 0.649 286 A CB -1.267 17.774 19.000 0.069 0.000 0.809 286 A HN 0.783 nan 8.150 nan 0.000 0.457 287 T N -2.352 112.280 114.554 0.131 0.000 2.833 287 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 287 T C 1.448 176.306 174.700 0.265 0.000 1.054 287 T CA 1.300 63.468 62.100 0.113 0.000 1.135 287 T CB -0.343 68.597 68.868 0.121 0.000 0.869 287 T HN 0.481 nan 8.240 nan 0.000 0.466 288 E N 1.925 122.335 120.200 0.351 0.000 2.219 288 E HA -0.129 4.220 4.350 -0.000 0.000 0.198 288 E C 2.098 178.930 176.600 0.387 0.000 0.998 288 E CA 0.994 57.652 56.400 0.431 0.000 0.818 288 E CB -0.312 29.530 29.700 0.237 0.000 0.741 288 E HN 0.681 nan 8.360 nan 0.000 0.477 289 R N 0.034 120.683 120.500 0.248 0.000 2.320 289 R HA 0.166 4.506 4.340 -0.000 0.000 0.211 289 R C 0.601 177.010 176.300 0.182 0.000 0.931 289 R CA 0.126 56.343 56.100 0.194 0.000 1.071 289 R CB 0.409 30.787 30.300 0.130 0.000 1.025 289 R HN -0.120 nan 8.270 nan 0.000 0.495 290 S N -0.020 115.795 115.700 0.192 0.000 2.835 290 S HA 0.232 4.702 4.470 -0.000 0.000 0.248 290 S C -0.162 174.479 174.600 0.068 0.000 1.070 290 S CA -0.538 57.724 58.200 0.104 0.000 1.090 290 S CB 0.068 63.278 63.200 0.017 0.000 0.978 290 S HN 0.160 nan 8.310 nan 0.000 0.510 291 F N 2.035 122.077 119.950 0.153 0.000 2.727 291 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 291 F C 1.730 177.600 175.800 0.116 0.000 1.097 291 F CA -0.332 57.776 58.000 0.181 0.000 1.330 291 F CB 0.189 39.383 39.000 0.324 0.000 1.084 291 F HN 0.354 nan 8.300 nan 0.000 0.578 292 G N 0.337 109.266 108.800 0.215 0.000 2.441 292 G HA2 0.244 4.203 3.960 -0.000 0.000 0.243 292 G HA3 0.244 4.203 3.960 -0.000 0.000 0.243 292 G C 0.829 175.717 174.900 -0.019 0.000 1.281 292 G CA -0.401 44.768 45.100 0.115 0.000 0.854 292 G HN 0.266 nan 8.290 nan 0.000 0.560 293 L N 0.669 121.824 121.223 -0.113 0.000 2.270 293 L HA 0.243 4.583 4.340 -0.000 0.000 0.210 293 L C 0.216 176.594 176.870 -0.820 0.000 1.104 293 L CA 0.456 55.003 54.840 -0.488 0.000 0.804 293 L CB -0.174 41.722 42.059 -0.270 0.000 0.937 293 L HN 0.334 nan 8.230 nan 0.000 0.450 294 F N -1.182 118.671 119.950 -0.162 0.000 2.579 294 F HA 0.366 4.893 4.527 -0.000 0.000 0.324 294 F C 0.410 176.291 175.800 0.135 0.000 1.058 294 F CA -1.048 56.936 58.000 -0.027 0.000 0.944 294 F CB 0.908 39.916 39.000 0.013 0.000 1.245 294 F HN -0.205 nan 8.300 nan 0.000 0.477 295 N N 1.957 120.844 118.700 0.312 0.000 2.508 295 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 295 N C -1.922 173.739 175.510 0.251 0.000 1.144 295 N CA -1.530 51.654 53.050 0.223 0.000 0.978 295 N CB 1.483 40.042 38.487 0.121 0.000 1.180 295 N HN 0.179 nan 8.380 nan 0.000 0.484 296 P HA -0.187 nan 4.420 nan 0.000 0.218 296 P C 0.389 177.614 177.300 -0.125 0.000 1.152 296 P CA 1.429 64.480 63.100 -0.082 0.000 0.857 296 P CB 0.092 31.766 31.700 -0.044 0.000 0.787 297 D N -0.763 119.631 120.400 -0.009 0.000 2.400 297 D HA -0.053 4.587 4.640 -0.000 0.000 0.243 297 D C 0.179 176.504 176.300 0.040 0.000 1.184 297 D CA 0.154 54.151 54.000 -0.005 0.000 0.853 297 D CB -0.532 40.277 40.800 0.015 0.000 0.944 297 D HN 0.156 nan 8.370 nan 0.000 0.501 298 K N -0.547 119.909 120.400 0.094 0.000 3.472 298 K HA -0.172 4.148 4.320 -0.000 0.000 0.315 298 K C 0.014 176.755 176.600 0.236 0.000 1.320 298 K CA 1.031 57.416 56.287 0.163 0.000 0.962 298 K CB -2.229 30.299 32.500 0.047 0.000 1.251 298 K HN 0.485 nan 8.250 nan 0.000 0.443 299 S N 0.784 116.616 115.700 0.220 0.000 2.554 299 S HA 0.477 4.947 4.470 -0.000 0.000 0.278 299 S C -2.532 172.190 174.600 0.204 0.000 1.242 299 S CA -1.567 56.745 58.200 0.188 0.000 1.051 299 S CB 1.447 64.706 63.200 0.098 0.000 0.986 299 S HN -0.166 nan 8.310 nan 0.000 0.502 300 P HA 0.174 nan 4.420 nan 0.000 0.263 300 P C 0.511 177.672 177.300 -0.231 0.000 1.195 300 P CA -0.056 62.928 63.100 -0.194 0.000 0.762 300 P CB 0.427 32.036 31.700 -0.152 0.000 0.799 301 A N 4.120 126.683 122.820 -0.429 0.000 1.902 301 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 301 A C 0.398 177.841 177.584 -0.235 0.000 1.181 301 A CA 1.678 53.516 52.037 -0.333 0.000 0.623 301 A CB -0.953 17.761 19.000 -0.478 0.000 0.818 301 A HN 0.673 nan 8.150 nan 0.000 0.443 302 Y N -3.932 116.275 120.300 -0.155 0.000 2.670 302 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 302 Y C -0.820 174.972 175.900 -0.180 0.000 1.185 302 Y CA -2.133 55.884 58.100 -0.138 0.000 1.053 302 Y CB 0.317 38.700 38.460 -0.128 0.000 1.298 302 Y HN -0.080 nan 8.280 nan 0.000 0.459 303 N N 1.753 120.484 118.700 0.052 0.000 2.458 303 N HA 0.358 5.098 4.740 -0.000 0.000 0.270 303 N C -1.314 174.153 175.510 -0.073 0.000 1.102 303 N CA 0.155 53.177 53.050 -0.047 0.000 0.967 303 N CB 0.977 39.440 38.487 -0.040 0.000 1.078 303 N HN 0.454 nan 8.380 nan 0.000 0.471 304 I N 2.394 122.841 120.570 -0.204 0.000 2.534 304 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 304 I C -0.073 175.758 176.117 -0.476 0.000 1.077 304 I CA -0.656 60.416 61.300 -0.380 0.000 1.051 304 I CB 2.034 39.670 38.000 -0.606 0.000 1.234 304 I HN 0.415 nan 8.210 nan 0.000 0.425 305 Q N 5.448 125.022 119.800 -0.376 0.000 2.331 305 Q HA 0.592 4.932 4.340 -0.000 0.000 0.257 305 Q C -1.161 174.656 176.000 -0.305 0.000 0.957 305 Q CA -0.442 55.219 55.803 -0.236 0.000 0.923 305 Q CB 1.133 29.799 28.738 -0.120 0.000 1.212 305 Q HN 0.282 nan 8.270 nan 0.000 0.443 306 F N 0.000 119.930 119.950 -0.034 0.000 2.286 306 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 306 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 306 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574