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 1vi0_1_A DATA FIRST_RESID 6 DATA SEQUENCE PKYXQIIDAA VEVIAENGYH QSQVSKIAKQ AGVADGTIYL YFKNKEDILI DATA SEQUENCE SLFKEKXGQF IERXEEDIKE KATAKEKLAL VISKHFSLLA GDHNLAIVTQ DATA SEQUENCE LELRQSNLEL RQKINEILKG YLNILDGILT EGIQSGEIKE GLDVRLARQX DATA SEQUENCE IFGTIDETVT TWVXNDQKYD LVALSNSVLE LLVSGIHNK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.291 177.300 -0.015 0.000 1.155 6 P CA 0.000 63.104 63.100 0.006 0.000 0.800 6 P CB 0.000 31.708 31.700 0.013 0.000 0.726 7 K N -0.446 119.932 120.400 -0.036 0.000 2.009 7 K HA -0.107 4.215 4.320 0.003 0.000 0.210 7 K C 0.984 177.446 176.600 -0.230 0.000 1.049 7 K CA 1.317 57.554 56.287 -0.083 0.000 0.929 7 K CB -0.372 32.144 32.500 0.026 0.000 0.714 7 K HN 0.490 nan 8.250 nan 0.000 0.440 11 I N 1.586 122.117 120.570 -0.064 0.000 2.202 11 I HA -0.210 3.962 4.170 0.003 0.000 0.242 11 I C 1.993 178.012 176.117 -0.165 0.000 1.091 11 I CA 0.972 62.220 61.300 -0.087 0.000 1.368 11 I CB -0.054 37.940 38.000 -0.010 0.000 1.058 11 I HN 0.242 nan 8.210 nan 0.000 0.410 12 I N 0.749 121.202 120.570 -0.194 0.000 2.208 12 I HA -0.305 3.867 4.170 0.003 0.000 0.245 12 I C 2.049 178.095 176.117 -0.118 0.000 1.097 12 I CA 1.778 62.957 61.300 -0.203 0.000 1.363 12 I CB -1.250 36.652 38.000 -0.164 0.000 1.051 12 I HN 0.270 nan 8.210 nan 0.000 0.413 13 D N 0.846 121.201 120.400 -0.074 0.000 2.144 13 D HA -0.057 4.585 4.640 0.003 0.000 0.200 13 D C 2.272 178.542 176.300 -0.050 0.000 0.978 13 D CA 1.391 55.364 54.000 -0.045 0.000 0.833 13 D CB -0.001 40.785 40.800 -0.023 0.000 0.961 13 D HN 0.290 nan 8.370 nan 0.000 0.470 14 A N 0.804 123.587 122.820 -0.061 0.000 1.930 14 A HA 0.038 4.360 4.320 0.003 0.000 0.217 14 A C 2.270 179.811 177.584 -0.073 0.000 1.175 14 A CA 1.823 53.825 52.037 -0.058 0.000 0.627 14 A CB -0.638 18.329 19.000 -0.056 0.000 0.815 14 A HN 0.210 nan 8.150 nan 0.000 0.443 15 A N -0.346 122.409 122.820 -0.108 0.000 1.908 15 A HA -0.045 4.277 4.320 0.003 0.000 0.218 15 A C 2.217 179.753 177.584 -0.080 0.000 1.181 15 A CA 1.848 53.813 52.037 -0.119 0.000 0.627 15 A CB -1.006 17.880 19.000 -0.191 0.000 0.818 15 A HN 0.388 nan 8.150 nan 0.000 0.445 16 V N 0.172 120.044 119.914 -0.070 0.000 2.287 16 V HA -0.290 3.832 4.120 0.003 0.000 0.248 16 V C 2.613 178.687 176.094 -0.033 0.000 1.053 16 V CA 2.366 64.638 62.300 -0.047 0.000 1.027 16 V CB -0.693 31.110 31.823 -0.033 0.000 0.646 16 V HN 0.703 nan 8.190 nan 0.000 0.447 17 E N 0.064 120.247 120.200 -0.029 0.000 2.031 17 E HA -0.194 4.158 4.350 0.003 0.000 0.193 17 E C 2.245 178.832 176.600 -0.022 0.000 0.994 17 E CA 1.913 58.302 56.400 -0.018 0.000 0.800 17 E CB -0.073 29.615 29.700 -0.020 0.000 0.752 17 E HN 0.445 nan 8.360 nan 0.000 0.447 18 V N 1.360 121.254 119.914 -0.033 0.000 2.295 18 V HA -0.259 3.864 4.120 0.003 0.000 0.246 18 V C 2.492 178.569 176.094 -0.028 0.000 1.049 18 V CA 1.601 63.880 62.300 -0.034 0.000 1.024 18 V CB -0.418 31.377 31.823 -0.047 0.000 0.648 18 V HN 0.276 nan 8.190 nan 0.000 0.447 19 I N 0.380 120.934 120.570 -0.026 0.000 2.286 19 I HA -0.211 3.961 4.170 0.003 0.000 0.248 19 I C 2.591 178.699 176.117 -0.014 0.000 1.115 19 I CA 1.379 62.675 61.300 -0.007 0.000 1.392 19 I CB -0.499 37.505 38.000 0.008 0.000 1.065 19 I HN 0.274 nan 8.210 nan 0.000 0.418 20 A N 0.432 123.239 122.820 -0.022 0.000 1.873 20 A HA -0.191 4.131 4.320 0.003 0.000 0.215 20 A C 2.219 179.795 177.584 -0.013 0.000 1.186 20 A CA 1.547 53.570 52.037 -0.024 0.000 0.616 20 A CB -0.498 18.495 19.000 -0.013 0.000 0.823 20 A HN 0.406 nan 8.150 nan 0.000 0.442 21 E N -0.308 119.887 120.200 -0.007 0.000 2.107 21 E HA -0.082 4.270 4.350 0.003 0.000 0.191 21 E C 1.269 177.863 176.600 -0.010 0.000 0.982 21 E CA 1.096 57.493 56.400 -0.005 0.000 0.809 21 E CB -0.049 29.646 29.700 -0.009 0.000 0.756 21 E HN 0.581 nan 8.360 nan 0.000 0.459 22 N N -0.503 118.189 118.700 -0.013 0.000 2.250 22 N HA 0.088 4.830 4.740 0.003 0.000 0.190 22 N C 0.171 175.678 175.510 -0.005 0.000 1.116 22 N CA 0.740 53.782 53.050 -0.013 0.000 0.881 22 N CB 1.680 40.154 38.487 -0.022 0.000 1.006 22 N HN 0.109 nan 8.380 nan 0.000 0.491 23 G N 1.266 110.066 108.800 -0.001 0.000 2.785 23 G HA2 -0.297 3.665 3.960 0.003 0.000 0.686 23 G HA3 -0.297 3.665 3.960 0.003 0.000 0.686 23 G C 0.115 175.024 174.900 0.015 0.000 1.155 23 G CA -0.264 44.847 45.100 0.019 0.000 0.760 23 G HN 0.210 nan 8.290 nan 0.000 0.624 24 Y N 1.496 121.711 120.300 -0.142 0.000 2.151 24 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 24 Y C 2.694 178.457 175.900 -0.228 0.000 1.166 24 Y CA 2.856 60.823 58.100 -0.222 0.000 1.163 24 Y CB -0.100 38.156 38.460 -0.341 0.000 0.974 24 Y HN 0.732 nan 8.280 nan 0.000 0.511 25 H N -0.803 118.183 119.070 -0.141 0.000 2.456 25 H HA -0.081 4.478 4.556 0.004 0.000 0.296 25 H C 1.639 176.844 175.328 -0.204 0.000 1.079 25 H CA 1.598 57.504 56.048 -0.236 0.000 1.322 25 H CB -0.204 29.515 29.762 -0.071 0.000 1.388 25 H HN 0.419 nan 8.280 nan 0.000 0.538 26 Q N 0.061 119.831 119.800 -0.050 0.000 2.220 26 Q HA 0.170 4.512 4.340 0.003 0.000 0.205 26 Q C 0.652 176.602 176.000 -0.083 0.000 0.865 26 Q CA -0.149 55.624 55.803 -0.051 0.000 0.960 26 Q CB 0.459 29.187 28.738 -0.016 0.000 1.097 26 Q HN 0.240 nan 8.270 nan 0.000 0.493 27 S N 1.968 117.583 115.700 -0.143 0.000 3.334 27 S HA 0.277 4.749 4.470 0.003 0.000 0.188 27 S C -0.158 174.354 174.600 -0.147 0.000 1.404 27 S CA -0.383 57.740 58.200 -0.128 0.000 1.040 27 S CB 0.051 63.188 63.200 -0.106 0.000 1.352 27 S HN 0.404 nan 8.310 nan 0.000 0.501 28 Q N 1.096 120.833 119.800 -0.106 0.000 2.368 28 Q HA 0.298 4.640 4.340 0.003 0.000 0.237 28 Q C 1.283 177.237 176.000 -0.077 0.000 0.987 28 Q CA -0.046 55.706 55.803 -0.085 0.000 0.896 28 Q CB 0.573 29.282 28.738 -0.047 0.000 1.241 28 Q HN 0.235 nan 8.270 nan 0.000 0.485 29 V N 1.786 121.657 119.914 -0.071 0.000 2.278 29 V HA -0.351 3.771 4.120 0.003 0.000 0.251 29 V C 2.066 178.109 176.094 -0.085 0.000 1.062 29 V CA 2.523 64.755 62.300 -0.114 0.000 1.038 29 V CB -1.275 30.452 31.823 -0.160 0.000 0.646 29 V HN 0.956 nan 8.190 nan 0.000 0.447 30 S N 0.333 116.013 115.700 -0.035 0.000 2.370 30 S HA -0.289 4.183 4.470 0.003 0.000 0.226 30 S C 1.911 176.493 174.600 -0.030 0.000 1.033 30 S CA 1.782 59.971 58.200 -0.019 0.000 1.011 30 S CB -0.504 62.698 63.200 0.003 0.000 0.852 30 S HN 0.684 nan 8.310 nan 0.000 0.457 31 K N 0.976 121.354 120.400 -0.038 0.000 2.097 31 K HA 0.107 4.429 4.320 0.003 0.000 0.205 31 K C 2.173 178.745 176.600 -0.047 0.000 1.050 31 K CA 1.514 57.778 56.287 -0.039 0.000 0.938 31 K CB -0.454 32.021 32.500 -0.042 0.000 0.718 31 K HN 0.447 nan 8.250 nan 0.000 0.442 32 I N 1.269 121.800 120.570 -0.066 0.000 2.202 32 I HA -0.250 3.922 4.170 0.003 0.000 0.242 32 I C 2.619 178.698 176.117 -0.063 0.000 1.091 32 I CA 0.983 62.236 61.300 -0.078 0.000 1.368 32 I CB -0.511 37.418 38.000 -0.118 0.000 1.058 32 I HN 0.123 nan 8.210 nan 0.000 0.410 33 A N 1.365 124.149 122.820 -0.060 0.000 1.883 33 A HA -0.309 4.013 4.320 0.003 0.000 0.217 33 A C 2.646 180.218 177.584 -0.020 0.000 1.186 33 A CA 2.988 55.003 52.037 -0.036 0.000 0.624 33 A CB -1.063 17.919 19.000 -0.031 0.000 0.822 33 A HN 0.386 nan 8.150 nan 0.000 0.444 34 K N -0.627 119.761 120.400 -0.020 0.000 2.009 34 K HA -0.234 4.088 4.320 0.003 0.000 0.210 34 K C 2.092 178.683 176.600 -0.015 0.000 1.049 34 K CA 2.271 58.550 56.287 -0.013 0.000 0.929 34 K CB -0.992 31.500 32.500 -0.014 0.000 0.714 34 K HN 0.618 nan 8.250 nan 0.000 0.440 35 Q N -0.036 119.750 119.800 -0.024 0.000 2.096 35 Q HA -0.017 4.325 4.340 0.003 0.000 0.204 35 Q C 2.070 178.058 176.000 -0.021 0.000 0.982 35 Q CA 2.362 58.150 55.803 -0.024 0.000 0.850 35 Q CB -0.479 28.240 28.738 -0.033 0.000 0.901 35 Q HN 0.587 nan 8.270 nan 0.000 0.422 36 A N -1.185 121.621 122.820 -0.023 0.000 2.169 36 A HA 0.389 4.711 4.320 0.003 0.000 0.212 36 A C 1.547 179.130 177.584 -0.003 0.000 1.153 36 A CA 0.791 52.819 52.037 -0.016 0.000 0.756 36 A CB -0.560 18.429 19.000 -0.019 0.000 0.813 36 A HN 0.789 nan 8.150 nan 0.000 0.471 37 G N -1.080 107.719 108.800 -0.001 0.000 2.136 37 G HA2 -0.123 3.839 3.960 0.003 0.000 0.242 37 G HA3 -0.123 3.839 3.960 0.003 0.000 0.242 37 G C 0.350 175.259 174.900 0.016 0.000 0.989 37 G CA 0.743 45.847 45.100 0.006 0.000 0.682 37 G HN 1.730 nan 8.290 nan 0.000 0.522 38 V N -3.023 116.903 119.914 0.019 0.000 3.177 38 V HA 1.005 5.127 4.120 0.003 0.000 0.319 38 V C 0.611 176.723 176.094 0.030 0.000 1.125 38 V CA -0.536 61.784 62.300 0.034 0.000 1.029 38 V CB 1.616 33.471 31.823 0.053 0.000 1.119 38 V HN 1.707 nan 8.190 nan 0.000 0.452 39 A N 0.310 123.154 122.820 0.041 0.000 2.279 39 A HA 0.532 4.854 4.320 0.003 0.000 0.303 39 A C 0.752 178.361 177.584 0.042 0.000 1.108 39 A CA -0.069 51.992 52.037 0.040 0.000 0.830 39 A CB 0.290 19.317 19.000 0.045 0.000 1.106 39 A HN 0.969 nan 8.150 nan 0.000 0.493 40 D N 1.617 122.044 120.400 0.045 0.000 2.133 40 D HA -0.159 4.483 4.640 0.003 0.000 0.192 40 D C 2.021 178.377 176.300 0.093 0.000 1.001 40 D CA 2.304 56.332 54.000 0.046 0.000 0.844 40 D CB -0.476 40.391 40.800 0.111 0.000 0.944 40 D HN 0.704 nan 8.370 nan 0.000 0.447 41 G N -0.534 108.357 108.800 0.152 0.000 2.462 41 G HA2 -0.247 3.715 3.960 0.003 0.000 0.220 41 G HA3 -0.247 3.715 3.960 0.003 0.000 0.220 41 G C 1.616 176.599 174.900 0.137 0.000 1.121 41 G CA 1.427 46.641 45.100 0.189 0.000 0.758 41 G HN 0.272 nan 8.290 nan 0.000 0.559 42 T N 1.363 115.976 114.554 0.098 0.000 3.023 42 T HA 0.041 4.393 4.350 0.003 0.000 0.266 42 T C 2.309 177.113 174.700 0.173 0.000 1.093 42 T CA 0.263 62.431 62.100 0.115 0.000 1.129 42 T CB 0.047 68.996 68.868 0.134 0.000 0.899 42 T HN 0.119 nan 8.240 nan 0.000 0.491 43 I N 0.546 121.169 120.570 0.087 0.000 2.202 43 I HA -0.087 4.085 4.170 0.003 0.000 0.242 43 I C 2.030 178.220 176.117 0.122 0.000 1.091 43 I CA 1.488 62.838 61.300 0.082 0.000 1.368 43 I CB -1.273 36.601 38.000 -0.210 0.000 1.058 43 I HN 0.257 nan 8.210 nan 0.000 0.410 44 Y N 0.459 120.861 120.300 0.172 0.000 2.352 44 Y HA -0.117 4.436 4.550 0.004 0.000 0.292 44 Y C 2.437 178.355 175.900 0.029 0.000 1.136 44 Y CA 0.467 58.638 58.100 0.118 0.000 1.227 44 Y CB -0.582 37.919 38.460 0.069 0.000 0.991 44 Y HN 0.082 nan 8.280 nan 0.000 0.545 45 L N -1.020 120.248 121.223 0.075 0.000 2.191 45 L HA -0.266 4.076 4.340 0.003 0.000 0.212 45 L C 0.942 177.588 176.870 -0.373 0.000 1.103 45 L CA 2.209 56.933 54.840 -0.194 0.000 0.769 45 L CB -0.390 41.466 42.059 -0.339 0.000 0.908 45 L HN 0.282 nan 8.230 nan 0.000 0.438 46 Y N -2.238 118.035 120.300 -0.046 0.000 2.535 46 Y HA 0.192 4.744 4.550 0.003 0.000 0.264 46 Y C 0.261 175.799 175.900 -0.603 0.000 1.087 46 Y CA -0.430 57.477 58.100 -0.321 0.000 1.285 46 Y CB 0.303 38.504 38.460 -0.431 0.000 1.200 46 Y HN -0.061 nan 8.280 nan 0.000 0.514 47 F N -0.513 119.582 119.950 0.242 0.000 2.577 47 F HA 0.408 4.936 4.527 0.002 0.000 0.318 47 F C 0.983 176.917 175.800 0.222 0.000 1.065 47 F CA -1.485 56.627 58.000 0.186 0.000 0.929 47 F CB 1.671 40.727 39.000 0.093 0.000 1.237 47 F HN -0.405 nan 8.300 nan 0.000 0.468 48 K N 0.615 121.246 120.400 0.385 0.000 2.062 48 K HA 0.013 4.335 4.320 0.003 0.000 0.205 48 K C -0.267 176.552 176.600 0.365 0.000 1.051 48 K CA 1.294 57.764 56.287 0.305 0.000 0.941 48 K CB -0.137 32.488 32.500 0.208 0.000 0.719 48 K HN 0.794 nan 8.250 nan 0.000 0.440 49 N N -1.963 116.942 118.700 0.341 0.000 3.413 49 N HA -0.003 4.739 4.740 0.003 0.000 0.273 49 N C -0.183 175.423 175.510 0.160 0.000 1.458 49 N CA -0.769 52.462 53.050 0.302 0.000 0.860 49 N CB 0.613 39.230 38.487 0.217 0.000 1.556 49 N HN -0.278 nan 8.380 nan 0.000 0.475 50 K N 0.003 120.469 120.400 0.109 0.000 2.020 50 K HA -0.219 4.103 4.320 0.003 0.000 0.212 50 K C 1.386 178.075 176.600 0.150 0.000 1.050 50 K CA 2.064 58.383 56.287 0.052 0.000 0.929 50 K CB -0.218 32.273 32.500 -0.014 0.000 0.714 50 K HN 0.646 nan 8.250 nan 0.000 0.443 51 E N 0.413 120.737 120.200 0.206 0.000 2.070 51 E HA -0.283 4.069 4.350 0.003 0.000 0.197 51 E C 1.700 178.373 176.600 0.122 0.000 1.004 51 E CA 1.990 58.513 56.400 0.206 0.000 0.805 51 E CB -0.187 29.625 29.700 0.187 0.000 0.744 51 E HN 0.306 nan 8.360 nan 0.000 0.451 52 D N -0.029 120.456 120.400 0.141 0.000 2.149 52 D HA -0.151 4.491 4.640 0.003 0.000 0.198 52 D C 1.930 178.298 176.300 0.113 0.000 0.990 52 D CA 1.127 55.236 54.000 0.182 0.000 0.839 52 D CB -0.128 40.842 40.800 0.284 0.000 0.948 52 D HN 0.311 nan 8.370 nan 0.000 0.460 53 I N -0.236 120.268 120.570 -0.110 0.000 2.252 53 I HA -0.207 3.965 4.170 0.003 0.000 0.245 53 I C 2.327 178.313 176.117 -0.217 0.000 1.102 53 I CA 0.418 61.422 61.300 -0.493 0.000 1.385 53 I CB -0.229 37.402 38.000 -0.616 0.000 1.064 53 I HN 0.110 nan 8.210 nan 0.000 0.414 54 L N 1.077 122.249 121.223 -0.086 0.000 1.994 54 L HA -0.192 4.150 4.340 0.003 0.000 0.208 54 L C 2.365 179.217 176.870 -0.030 0.000 1.071 54 L CA 1.936 56.718 54.840 -0.097 0.000 0.745 54 L CB -0.408 41.517 42.059 -0.223 0.000 0.892 54 L HN 0.096 nan 8.230 nan 0.000 0.431 55 I N -1.125 119.456 120.570 0.019 0.000 2.208 55 I HA -0.311 3.862 4.170 0.003 0.000 0.245 55 I C 2.354 178.555 176.117 0.140 0.000 1.097 55 I CA 1.488 62.849 61.300 0.101 0.000 1.363 55 I CB -0.432 37.628 38.000 0.100 0.000 1.051 55 I HN 0.217 nan 8.210 nan 0.000 0.413 56 S N 0.708 116.495 115.700 0.145 0.000 2.402 56 S HA -0.102 4.370 4.470 0.003 0.000 0.229 56 S C 1.971 176.663 174.600 0.153 0.000 1.021 56 S CA 1.000 59.331 58.200 0.217 0.000 0.974 56 S CB -0.334 63.126 63.200 0.433 0.000 0.800 56 S HN 0.465 nan 8.310 nan 0.000 0.484 57 L N 0.272 121.530 121.223 0.058 0.000 2.027 57 L HA -0.080 4.262 4.340 0.003 0.000 0.206 57 L C 2.207 179.161 176.870 0.140 0.000 1.074 57 L CA 1.645 56.508 54.840 0.039 0.000 0.745 57 L CB -0.384 41.650 42.059 -0.042 0.000 0.898 57 L HN 0.250 nan 8.230 nan 0.000 0.433 58 F N 1.386 121.316 119.950 -0.033 0.000 2.102 58 F HA -0.228 4.301 4.527 0.003 0.000 0.298 58 F C 2.589 178.391 175.800 0.002 0.000 1.105 58 F CA 2.092 60.073 58.000 -0.031 0.000 1.239 58 F CB -0.522 38.452 39.000 -0.044 0.000 0.991 58 F HN 0.076 nan 8.300 nan 0.000 0.474 59 K N -0.143 120.241 120.400 -0.027 0.000 2.097 59 K HA -0.251 4.071 4.320 0.003 0.000 0.206 59 K C 2.151 178.723 176.600 -0.045 0.000 1.049 59 K CA 1.695 57.912 56.287 -0.117 0.000 0.933 59 K CB -0.223 32.276 32.500 -0.002 0.000 0.717 59 K HN 0.180 nan 8.250 nan 0.000 0.442 60 E N 1.074 121.307 120.200 0.055 0.000 2.047 60 E HA -0.087 4.265 4.350 0.003 0.000 0.191 60 E C 0.187 176.819 176.600 0.052 0.000 0.987 60 E CA 1.290 57.743 56.400 0.088 0.000 0.799 60 E CB 0.058 29.860 29.700 0.170 0.000 0.752 60 E HN 0.035 nan 8.360 nan 0.000 0.449 64 Q N -0.233 119.590 119.800 0.038 0.000 2.050 64 Q HA -0.037 4.305 4.340 0.003 0.000 0.202 64 Q C 2.166 178.198 176.000 0.053 0.000 0.980 64 Q CA 1.596 57.425 55.803 0.043 0.000 0.840 64 Q CB -0.208 28.565 28.738 0.059 0.000 0.898 64 Q HN 0.419 nan 8.270 nan 0.000 0.424 65 F N 1.701 121.612 119.950 -0.064 0.000 2.091 65 F HA -0.259 4.270 4.527 0.003 0.000 0.299 65 F C 1.931 177.692 175.800 -0.065 0.000 1.103 65 F CA 1.178 59.128 58.000 -0.084 0.000 1.228 65 F CB -0.088 38.819 39.000 -0.155 0.000 0.984 65 F HN 0.002 nan 8.300 nan 0.000 0.477 66 I N 1.126 121.638 120.570 -0.098 0.000 2.315 66 I HA -0.218 3.954 4.170 0.003 0.000 0.248 66 I C 2.375 178.411 176.117 -0.136 0.000 1.117 66 I CA 1.536 62.752 61.300 -0.140 0.000 1.404 66 I CB -1.589 36.400 38.000 -0.017 0.000 1.071 66 I HN 0.386 nan 8.210 nan 0.000 0.419 67 E N 0.864 121.010 120.200 -0.090 0.000 2.072 67 E HA -0.124 4.228 4.350 0.003 0.000 0.191 67 E C 1.041 177.584 176.600 -0.094 0.000 0.985 67 E CA 0.240 56.598 56.400 -0.071 0.000 0.801 67 E CB -0.241 29.434 29.700 -0.041 0.000 0.750 67 E HN 0.335 nan 8.360 nan 0.000 0.452 71 E N 1.540 121.703 120.200 -0.061 0.000 2.038 71 E HA -0.207 4.145 4.350 0.003 0.000 0.195 71 E C 0.949 177.524 176.600 -0.042 0.000 1.000 71 E CA 2.093 58.465 56.400 -0.046 0.000 0.803 71 E CB 0.089 29.761 29.700 -0.046 0.000 0.750 71 E HN 0.021 nan 8.360 nan 0.000 0.448 72 D N 0.639 121.008 120.400 -0.053 0.000 2.149 72 D HA -0.104 4.539 4.640 0.003 0.000 0.201 72 D C 2.119 178.399 176.300 -0.034 0.000 0.972 72 D CA 1.297 55.273 54.000 -0.041 0.000 0.835 72 D CB -0.286 40.487 40.800 -0.046 0.000 0.966 72 D HN 0.555 nan 8.370 nan 0.000 0.476 73 I N -0.528 120.019 120.570 -0.038 0.000 3.111 73 I HA -0.105 4.067 4.170 0.003 0.000 0.272 73 I C 1.935 178.039 176.117 -0.022 0.000 1.268 73 I CA 0.523 61.806 61.300 -0.028 0.000 1.467 73 I CB -0.232 37.752 38.000 -0.027 0.000 1.087 73 I HN -0.120 nan 8.210 nan 0.000 0.467 74 K N 0.580 120.967 120.400 -0.023 0.000 2.283 74 K HA 0.006 4.328 4.320 0.003 0.000 0.202 74 K C 1.448 178.039 176.600 -0.015 0.000 1.048 74 K CA 1.238 57.514 56.287 -0.018 0.000 0.948 74 K CB -1.254 31.235 32.500 -0.019 0.000 0.742 74 K HN 0.688 nan 8.250 nan 0.000 0.458 75 E N 0.843 121.033 120.200 -0.015 0.000 2.077 75 E HA -0.050 4.302 4.350 0.003 0.000 0.193 75 E C 0.262 176.856 176.600 -0.011 0.000 0.989 75 E CA 0.706 57.099 56.400 -0.012 0.000 0.800 75 E CB -0.061 29.632 29.700 -0.012 0.000 0.746 75 E HN 0.316 nan 8.360 nan 0.000 0.452 76 K N 0.641 121.034 120.400 -0.012 0.000 2.436 76 K HA 0.108 4.430 4.320 0.003 0.000 0.275 76 K C 0.570 177.164 176.600 -0.009 0.000 0.999 76 K CA 0.196 56.477 56.287 -0.010 0.000 0.980 76 K CB 0.983 33.477 32.500 -0.011 0.000 0.919 76 K HN 0.043 nan 8.250 nan 0.000 0.484 77 A N 2.599 125.414 122.820 -0.008 0.000 1.862 77 A HA -0.030 4.293 4.320 0.003 0.000 0.211 77 A C 0.952 178.531 177.584 -0.007 0.000 1.220 77 A CA 1.350 53.383 52.037 -0.007 0.000 0.616 77 A CB -0.466 18.531 19.000 -0.006 0.000 0.878 77 A HN 0.789 nan 8.150 nan 0.000 0.453 78 T N -3.723 110.827 114.554 -0.007 0.000 2.902 78 T HA 0.595 4.947 4.350 0.003 0.000 0.280 78 T C 1.124 175.819 174.700 -0.008 0.000 0.992 78 T CA 0.012 62.108 62.100 -0.007 0.000 1.015 78 T CB 1.535 70.399 68.868 -0.005 0.000 1.044 78 T HN 0.638 nan 8.240 nan 0.000 0.520 79 A N 1.042 123.858 122.820 -0.008 0.000 1.902 79 A HA -0.058 4.264 4.320 0.003 0.000 0.217 79 A C 2.321 179.899 177.584 -0.010 0.000 1.181 79 A CA 1.940 53.972 52.037 -0.009 0.000 0.623 79 A CB -0.933 18.062 19.000 -0.009 0.000 0.818 79 A HN 0.995 nan 8.150 nan 0.000 0.443 80 K N -0.132 120.263 120.400 -0.008 0.000 2.057 80 K HA -0.195 4.127 4.320 0.003 0.000 0.207 80 K C 1.864 178.457 176.600 -0.012 0.000 1.049 80 K CA 1.710 57.991 56.287 -0.010 0.000 0.931 80 K CB -0.203 32.293 32.500 -0.006 0.000 0.714 80 K HN 0.612 nan 8.250 nan 0.000 0.440 81 E N 0.468 120.662 120.200 -0.010 0.000 2.077 81 E HA -0.182 4.170 4.350 0.003 0.000 0.193 81 E C 1.976 178.570 176.600 -0.011 0.000 0.989 81 E CA 1.497 57.890 56.400 -0.010 0.000 0.800 81 E CB 0.096 29.791 29.700 -0.008 0.000 0.746 81 E HN 0.300 nan 8.360 nan 0.000 0.452 82 K N 0.410 120.803 120.400 -0.011 0.000 2.057 82 K HA -0.160 4.162 4.320 0.003 0.000 0.207 82 K C 2.188 178.783 176.600 -0.008 0.000 1.049 82 K CA 0.892 57.173 56.287 -0.010 0.000 0.931 82 K CB -0.175 32.318 32.500 -0.011 0.000 0.714 82 K HN 0.043 nan 8.250 nan 0.000 0.440 83 L N 1.173 122.389 121.223 -0.012 0.000 2.093 83 L HA -0.064 4.278 4.340 0.003 0.000 0.208 83 L C 2.173 179.025 176.870 -0.031 0.000 1.085 83 L CA 1.574 56.404 54.840 -0.017 0.000 0.755 83 L CB -0.645 41.400 42.059 -0.023 0.000 0.904 83 L HN 0.125 nan 8.230 nan 0.000 0.435 84 A N -0.648 122.154 122.820 -0.030 0.000 1.940 84 A HA -0.210 4.112 4.320 0.003 0.000 0.219 84 A C 2.217 179.781 177.584 -0.035 0.000 1.176 84 A CA 2.000 54.014 52.037 -0.039 0.000 0.631 84 A CB -0.921 18.064 19.000 -0.026 0.000 0.814 84 A HN 0.449 nan 8.150 nan 0.000 0.446 85 L N -0.279 120.935 121.223 -0.015 0.000 2.027 85 L HA -0.082 4.260 4.340 0.003 0.000 0.206 85 L C 2.528 179.412 176.870 0.023 0.000 1.074 85 L CA 1.696 56.535 54.840 -0.002 0.000 0.745 85 L CB -0.666 41.389 42.059 -0.007 0.000 0.898 85 L HN 0.180 nan 8.230 nan 0.000 0.433 86 V N -0.042 119.897 119.914 0.043 0.000 2.255 86 V HA -0.347 3.775 4.120 0.003 0.000 0.247 86 V C 2.484 178.656 176.094 0.129 0.000 1.051 86 V CA 2.312 64.698 62.300 0.144 0.000 1.018 86 V CB -0.495 31.426 31.823 0.164 0.000 0.641 86 V HN 0.394 nan 8.190 nan 0.000 0.445 87 I N 1.012 121.547 120.570 -0.059 0.000 2.127 87 I HA -0.256 3.916 4.170 0.003 0.000 0.241 87 I C 2.718 178.603 176.117 -0.387 0.000 1.075 87 I CA 2.000 63.087 61.300 -0.355 0.000 1.334 87 I CB -0.671 37.050 38.000 -0.465 0.000 1.040 87 I HN 0.493 nan 8.210 nan 0.000 0.405 88 S N 0.834 116.435 115.700 -0.164 0.000 2.382 88 S HA -0.133 4.339 4.470 0.003 0.000 0.228 88 S C 1.982 176.631 174.600 0.082 0.000 1.027 88 S CA 0.721 58.898 58.200 -0.039 0.000 0.991 88 S CB -0.269 62.928 63.200 -0.005 0.000 0.823 88 S HN 0.318 nan 8.310 nan 0.000 0.469 89 K N 0.765 121.243 120.400 0.130 0.000 2.103 89 K HA -0.050 4.272 4.320 0.003 0.000 0.204 89 K C 2.104 178.948 176.600 0.407 0.000 1.052 89 K CA 1.490 57.920 56.287 0.238 0.000 0.945 89 K CB -0.672 31.936 32.500 0.180 0.000 0.722 89 K HN 0.752 nan 8.250 nan 0.000 0.443 90 H N -0.235 119.006 119.070 0.284 0.000 2.293 90 H HA -0.110 4.448 4.556 0.004 0.000 0.300 90 H C 1.859 177.284 175.328 0.161 0.000 1.082 90 H CA 1.498 57.632 56.048 0.143 0.000 1.308 90 H CB 0.111 29.961 29.762 0.147 0.000 1.375 90 H HN -0.009 nan 8.280 nan 0.000 0.495 91 F N 0.645 120.673 119.950 0.131 0.000 2.134 91 F HA -0.174 4.354 4.527 0.003 0.000 0.299 91 F C 2.897 178.639 175.800 -0.097 0.000 1.097 91 F CA 1.140 59.094 58.000 -0.077 0.000 1.264 91 F CB -1.126 37.789 39.000 -0.141 0.000 1.001 91 F HN 0.183 nan 8.300 nan 0.000 0.479 92 S N 0.588 116.402 115.700 0.189 0.000 2.356 92 S HA -0.151 4.321 4.470 0.003 0.000 0.223 92 S C 2.287 176.939 174.600 0.085 0.000 1.032 92 S CA 0.770 59.033 58.200 0.104 0.000 1.005 92 S CB -0.670 62.596 63.200 0.109 0.000 0.867 92 S HN 0.292 nan 8.310 nan 0.000 0.449 93 L N 1.556 122.841 121.223 0.105 0.000 1.990 93 L HA -0.145 4.197 4.340 0.003 0.000 0.213 93 L C 2.034 178.928 176.870 0.039 0.000 1.072 93 L CA 1.839 56.717 54.840 0.063 0.000 0.755 93 L CB -0.622 41.443 42.059 0.010 0.000 0.889 93 L HN 0.365 nan 8.230 nan 0.000 0.432 94 L N -0.445 120.795 121.223 0.029 0.000 2.109 94 L HA -0.116 4.226 4.340 0.003 0.000 0.207 94 L C 2.791 179.751 176.870 0.150 0.000 1.086 94 L CA 0.955 55.837 54.840 0.071 0.000 0.760 94 L CB -0.765 41.343 42.059 0.082 0.000 0.910 94 L HN 0.294 nan 8.230 nan 0.000 0.437 95 A N 0.386 123.208 122.820 0.003 0.000 2.067 95 A HA -0.050 4.272 4.320 0.003 0.000 0.219 95 A C 2.259 179.942 177.584 0.164 0.000 1.158 95 A CA 1.411 53.501 52.037 0.088 0.000 0.661 95 A CB -0.850 18.090 19.000 -0.099 0.000 0.801 95 A HN 0.436 nan 8.150 nan 0.000 0.452 96 G N -1.532 107.334 108.800 0.111 0.000 2.813 96 G HA2 0.158 4.120 3.960 0.003 0.000 0.209 96 G HA3 0.158 4.120 3.960 0.003 0.000 0.209 96 G C 0.073 175.034 174.900 0.101 0.000 1.150 96 G CA 0.868 46.026 45.100 0.096 0.000 0.785 96 G HN 0.410 nan 8.290 nan 0.000 0.535 97 D N -1.397 119.079 120.400 0.127 0.000 2.337 97 D HA 0.058 4.700 4.640 0.003 0.000 0.238 97 D C 0.775 177.158 176.300 0.138 0.000 1.331 97 D CA -0.682 53.384 54.000 0.111 0.000 0.967 97 D CB -0.081 40.761 40.800 0.069 0.000 1.382 97 D HN 0.063 nan 8.370 nan 0.000 0.549 98 H N 3.631 122.724 119.070 0.039 0.000 2.321 98 H HA -0.150 4.408 4.556 0.004 0.000 0.295 98 H C 0.702 176.007 175.328 -0.038 0.000 1.102 98 H CA 1.725 57.765 56.048 -0.013 0.000 1.266 98 H CB 0.617 30.349 29.762 -0.050 0.000 1.363 98 H HN 0.325 nan 8.280 nan 0.000 0.492 99 N N 0.760 119.530 118.700 0.118 0.000 2.142 99 N HA -0.121 4.622 4.740 0.003 0.000 0.186 99 N C 2.234 177.729 175.510 -0.026 0.000 1.023 99 N CA 0.706 53.778 53.050 0.036 0.000 0.852 99 N CB -0.565 37.957 38.487 0.058 0.000 0.998 99 N HN 0.284 nan 8.380 nan 0.000 0.424 100 L N 1.373 122.594 121.223 -0.003 0.000 2.042 100 L HA -0.065 4.277 4.340 0.003 0.000 0.210 100 L C 2.058 178.904 176.870 -0.040 0.000 1.076 100 L CA 1.576 56.404 54.840 -0.020 0.000 0.749 100 L CB -0.971 41.088 42.059 0.000 0.000 0.893 100 L HN 0.134 nan 8.230 nan 0.000 0.432 101 A N -0.512 122.294 122.820 -0.024 0.000 1.940 101 A HA -0.198 4.124 4.320 0.003 0.000 0.219 101 A C 2.293 179.818 177.584 -0.099 0.000 1.176 101 A CA 2.112 54.143 52.037 -0.011 0.000 0.631 101 A CB -0.860 18.192 19.000 0.088 0.000 0.814 101 A HN 0.532 nan 8.150 nan 0.000 0.446 102 I N -0.741 119.725 120.570 -0.172 0.000 2.315 102 I HA -0.185 3.987 4.170 0.003 0.000 0.248 102 I C 2.318 178.363 176.117 -0.120 0.000 1.117 102 I CA 0.852 62.048 61.300 -0.173 0.000 1.404 102 I CB -0.176 37.711 38.000 -0.188 0.000 1.071 102 I HN 0.159 nan 8.210 nan 0.000 0.419 103 V N 0.894 120.744 119.914 -0.107 0.000 2.295 103 V HA -0.293 3.829 4.120 0.003 0.000 0.246 103 V C 2.729 178.730 176.094 -0.155 0.000 1.049 103 V CA 2.590 64.820 62.300 -0.117 0.000 1.024 103 V CB -1.140 30.622 31.823 -0.101 0.000 0.648 103 V HN 0.636 nan 8.190 nan 0.000 0.447 104 T N -2.302 112.167 114.554 -0.142 0.000 2.821 104 T HA -0.200 4.152 4.350 0.003 0.000 0.267 104 T C 1.746 176.372 174.700 -0.123 0.000 1.046 104 T CA 1.125 63.122 62.100 -0.171 0.000 1.139 104 T CB -0.231 68.564 68.868 -0.122 0.000 0.871 104 T HN 0.384 nan 8.240 nan 0.000 0.454 105 Q N -0.104 119.650 119.800 -0.077 0.000 2.354 105 Q HA 0.338 4.680 4.340 0.003 0.000 0.203 105 Q C 1.583 177.545 176.000 -0.065 0.000 0.933 105 Q CA 0.486 56.258 55.803 -0.051 0.000 0.901 105 Q CB 0.088 28.809 28.738 -0.027 0.000 1.007 105 Q HN 0.408 nan 8.270 nan 0.000 0.495 106 L N -0.354 120.817 121.223 -0.086 0.000 2.738 106 L HA 0.112 4.454 4.340 0.003 0.000 0.175 106 L C 1.868 178.684 176.870 -0.089 0.000 1.125 106 L CA 0.903 55.699 54.840 -0.075 0.000 0.857 106 L CB -0.556 41.460 42.059 -0.071 0.000 1.300 106 L HN -0.062 nan 8.230 nan 0.000 0.499 107 E N 0.254 120.389 120.200 -0.108 0.000 2.150 107 E HA -0.070 4.283 4.350 0.003 0.000 0.193 107 E C 2.139 178.604 176.600 -0.225 0.000 0.985 107 E CA 0.842 57.164 56.400 -0.130 0.000 0.814 107 E CB -0.005 29.637 29.700 -0.097 0.000 0.752 107 E HN 0.334 nan 8.360 nan 0.000 0.466 108 L N 0.894 121.963 121.223 -0.257 0.000 2.552 108 L HA -0.016 4.326 4.340 0.003 0.000 0.227 108 L C 1.097 177.818 176.870 -0.247 0.000 1.146 108 L CA 0.243 54.885 54.840 -0.329 0.000 0.858 108 L CB 0.118 41.899 42.059 -0.464 0.000 0.969 108 L HN -0.160 nan 8.230 nan 0.000 0.451 109 R N 0.878 121.280 120.500 -0.164 0.000 4.609 109 R HA 0.120 4.462 4.340 0.003 0.000 0.235 109 R C -0.277 175.987 176.300 -0.059 0.000 1.836 109 R CA -0.083 55.962 56.100 -0.091 0.000 1.564 109 R CB -0.325 29.943 30.300 -0.053 0.000 1.382 109 R HN 0.254 nan 8.270 nan 0.000 0.776 110 Q N 0.819 120.566 119.800 -0.089 0.000 2.337 110 Q HA 0.021 4.363 4.340 0.003 0.000 0.270 110 Q C 1.176 177.182 176.000 0.011 0.000 1.002 110 Q CA 0.263 56.046 55.803 -0.034 0.000 0.888 110 Q CB 1.349 30.032 28.738 -0.091 0.000 1.222 110 Q HN 0.317 nan 8.270 nan 0.000 0.400 111 S N 0.839 116.569 115.700 0.050 0.000 2.503 111 S HA -0.022 4.450 4.470 0.003 0.000 0.215 111 S C 0.713 175.341 174.600 0.048 0.000 1.003 111 S CA -0.284 57.942 58.200 0.044 0.000 0.910 111 S CB 0.200 63.427 63.200 0.045 0.000 0.790 111 S HN 0.621 nan 8.310 nan 0.000 0.514 112 N N 1.595 120.335 118.700 0.067 0.000 2.412 112 N HA 0.030 4.772 4.740 0.003 0.000 0.254 112 N C 0.752 176.290 175.510 0.046 0.000 1.232 112 N CA 0.114 53.201 53.050 0.063 0.000 0.880 112 N CB 0.491 39.030 38.487 0.087 0.000 1.076 112 N HN 0.318 nan 8.380 nan 0.000 0.458 113 L N 2.786 124.033 121.223 0.040 0.000 2.131 113 L HA -0.146 4.196 4.340 0.003 0.000 0.206 113 L C 2.335 179.226 176.870 0.036 0.000 1.087 113 L CA 0.932 55.793 54.840 0.034 0.000 0.767 113 L CB -0.428 41.649 42.059 0.030 0.000 0.917 113 L HN 0.704 nan 8.230 nan 0.000 0.441 114 E N 0.850 121.074 120.200 0.039 0.000 2.038 114 E HA -0.307 4.045 4.350 0.003 0.000 0.195 114 E C 2.094 178.719 176.600 0.042 0.000 1.000 114 E CA 1.673 58.097 56.400 0.041 0.000 0.803 114 E CB -0.758 28.968 29.700 0.044 0.000 0.750 114 E HN 0.229 nan 8.360 nan 0.000 0.448 115 L N 0.591 121.841 121.223 0.045 0.000 2.046 115 L HA -0.013 4.329 4.340 0.003 0.000 0.208 115 L C 2.523 179.405 176.870 0.021 0.000 1.077 115 L CA 1.894 56.755 54.840 0.036 0.000 0.747 115 L CB -0.671 41.409 42.059 0.035 0.000 0.896 115 L HN 0.098 nan 8.230 nan 0.000 0.432 116 R N -0.265 120.246 120.500 0.019 0.000 2.120 116 R HA -0.133 4.209 4.340 0.003 0.000 0.234 116 R C 2.248 178.568 176.300 0.033 0.000 1.123 116 R CA 1.633 57.742 56.100 0.015 0.000 0.975 116 R CB -0.524 29.785 30.300 0.016 0.000 0.866 116 R HN 0.590 nan 8.270 nan 0.000 0.446 117 Q N -0.093 119.728 119.800 0.036 0.000 2.124 117 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 117 Q C 1.826 177.856 176.000 0.049 0.000 0.977 117 Q CA 1.820 57.647 55.803 0.040 0.000 0.850 117 Q CB -0.007 28.752 28.738 0.035 0.000 0.901 117 Q HN 0.370 nan 8.270 nan 0.000 0.429 118 K N 0.310 120.741 120.400 0.051 0.000 2.026 118 K HA -0.128 4.194 4.320 0.003 0.000 0.208 118 K C 2.025 178.679 176.600 0.091 0.000 1.048 118 K CA 1.153 57.477 56.287 0.061 0.000 0.929 118 K CB -0.148 32.388 32.500 0.060 0.000 0.713 118 K HN 0.168 nan 8.250 nan 0.000 0.439 119 I N 1.863 122.495 120.570 0.104 0.000 2.179 119 I HA -0.282 3.890 4.170 0.003 0.000 0.242 119 I C 1.659 177.929 176.117 0.255 0.000 1.088 119 I CA 1.162 62.585 61.300 0.204 0.000 1.357 119 I CB -0.360 37.688 38.000 0.081 0.000 1.051 119 I HN 0.143 nan 8.210 nan 0.000 0.409 120 N N 0.473 119.259 118.700 0.143 0.000 2.289 120 N HA -0.213 4.529 4.740 0.003 0.000 0.184 120 N C 1.728 177.288 175.510 0.082 0.000 1.016 120 N CA 0.896 54.019 53.050 0.120 0.000 0.872 120 N CB -0.304 38.224 38.487 0.069 0.000 0.973 120 N HN 0.319 nan 8.380 nan 0.000 0.433 121 E N 0.787 121.024 120.200 0.061 0.000 2.204 121 E HA -0.012 4.340 4.350 0.003 0.000 0.195 121 E C 1.596 178.195 176.600 -0.003 0.000 0.990 121 E CA 0.732 57.147 56.400 0.026 0.000 0.821 121 E CB -0.248 29.467 29.700 0.024 0.000 0.750 121 E HN 0.406 nan 8.360 nan 0.000 0.477 122 I N -0.094 120.467 120.570 -0.016 0.000 2.546 122 I HA -0.154 4.018 4.170 0.003 0.000 0.255 122 I C 1.960 177.969 176.117 -0.181 0.000 1.163 122 I CA 0.227 61.422 61.300 -0.175 0.000 1.457 122 I CB -0.077 37.672 38.000 -0.418 0.000 1.092 122 I HN 0.195 nan 8.210 nan 0.000 0.434 123 L N 0.990 122.206 121.223 -0.012 0.000 2.201 123 L HA -0.145 4.197 4.340 0.003 0.000 0.212 123 L C 2.320 179.192 176.870 0.002 0.000 1.105 123 L CA 1.714 56.577 54.840 0.039 0.000 0.775 123 L CB -0.573 41.527 42.059 0.069 0.000 0.913 123 L HN 0.066 nan 8.230 nan 0.000 0.440 124 K N -0.554 119.835 120.400 -0.018 0.000 2.127 124 K HA -0.196 4.126 4.320 0.003 0.000 0.208 124 K C 1.996 178.595 176.600 -0.002 0.000 1.047 124 K CA 1.366 57.640 56.287 -0.022 0.000 0.927 124 K CB -0.798 31.691 32.500 -0.018 0.000 0.716 124 K HN 0.571 nan 8.250 nan 0.000 0.450 125 G N 0.624 109.430 108.800 0.011 0.000 2.446 125 G HA2 -0.302 3.660 3.960 0.003 0.000 0.217 125 G HA3 -0.302 3.660 3.960 0.003 0.000 0.217 125 G C 1.393 176.359 174.900 0.110 0.000 1.168 125 G CA 0.846 45.967 45.100 0.035 0.000 0.771 125 G HN 0.281 nan 8.290 nan 0.000 0.551 126 Y N 1.408 121.702 120.300 -0.010 0.000 2.163 126 Y HA 0.028 4.580 4.550 0.004 0.000 0.288 126 Y C 2.658 178.567 175.900 0.014 0.000 1.136 126 Y CA 1.016 59.145 58.100 0.049 0.000 1.147 126 Y CB -0.517 38.011 38.460 0.114 0.000 0.987 126 Y HN 0.113 nan 8.280 nan 0.000 0.509 127 L N 0.077 121.246 121.223 -0.091 0.000 2.079 127 L HA -0.305 4.037 4.340 0.003 0.000 0.210 127 L C 2.077 178.885 176.870 -0.104 0.000 1.081 127 L CA 1.973 56.703 54.840 -0.183 0.000 0.752 127 L CB -0.863 41.094 42.059 -0.169 0.000 0.896 127 L HN 0.317 nan 8.230 nan 0.000 0.433 128 N N 0.274 118.946 118.700 -0.047 0.000 2.104 128 N HA -0.187 4.555 4.740 0.003 0.000 0.190 128 N C 1.956 177.449 175.510 -0.029 0.000 1.024 128 N CA 1.074 54.107 53.050 -0.029 0.000 0.853 128 N CB -0.114 38.366 38.487 -0.011 0.000 1.008 128 N HN 0.285 nan 8.380 nan 0.000 0.424 129 I N 1.099 121.658 120.570 -0.018 0.000 2.226 129 I HA -0.267 3.905 4.170 0.003 0.000 0.245 129 I C 1.928 178.018 176.117 -0.045 0.000 1.100 129 I CA 1.028 62.320 61.300 -0.013 0.000 1.374 129 I CB -0.234 37.791 38.000 0.042 0.000 1.057 129 I HN 0.166 nan 8.210 nan 0.000 0.413 130 L N 0.103 121.266 121.223 -0.099 0.000 2.083 130 L HA -0.238 4.104 4.340 0.003 0.000 0.209 130 L C 2.029 178.865 176.870 -0.056 0.000 1.083 130 L CA 1.232 56.016 54.840 -0.094 0.000 0.752 130 L CB -0.751 41.225 42.059 -0.138 0.000 0.899 130 L HN 0.241 nan 8.230 nan 0.000 0.433 131 D N 0.173 120.542 120.400 -0.052 0.000 2.117 131 D HA -0.105 4.537 4.640 0.003 0.000 0.198 131 D C 2.185 178.469 176.300 -0.025 0.000 0.982 131 D CA 1.394 55.373 54.000 -0.034 0.000 0.828 131 D CB -0.311 40.471 40.800 -0.031 0.000 0.967 131 D HN 0.283 nan 8.370 nan 0.000 0.464 132 G N 0.682 109.468 108.800 -0.024 0.000 2.402 132 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 132 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 132 G C 1.758 176.647 174.900 -0.018 0.000 1.162 132 G CA 0.336 45.425 45.100 -0.018 0.000 0.777 132 G HN 0.255 nan 8.290 nan 0.000 0.539 133 I N 0.406 120.964 120.570 -0.020 0.000 2.194 133 I HA -0.196 3.976 4.170 0.003 0.000 0.246 133 I C 2.746 178.853 176.117 -0.016 0.000 1.093 133 I CA 0.826 62.116 61.300 -0.018 0.000 1.355 133 I CB -0.215 37.773 38.000 -0.019 0.000 1.046 133 I HN 0.142 nan 8.210 nan 0.000 0.413 134 L N 0.101 121.314 121.223 -0.017 0.000 2.017 134 L HA -0.203 4.139 4.340 0.003 0.000 0.208 134 L C 2.859 179.722 176.870 -0.012 0.000 1.073 134 L CA 2.092 56.923 54.840 -0.014 0.000 0.745 134 L CB -1.047 41.003 42.059 -0.015 0.000 0.894 134 L HN 0.431 nan 8.230 nan 0.000 0.432 135 T N -3.546 111.000 114.554 -0.013 0.000 2.867 135 T HA -0.151 4.201 4.350 0.003 0.000 0.268 135 T C 1.590 176.284 174.700 -0.010 0.000 1.057 135 T CA 1.042 63.136 62.100 -0.011 0.000 1.136 135 T CB -0.240 68.621 68.868 -0.011 0.000 0.874 135 T HN 0.336 nan 8.240 nan 0.000 0.466 136 E N 1.214 121.407 120.200 -0.011 0.000 2.051 136 E HA 0.019 4.371 4.350 0.003 0.000 0.192 136 E C 2.573 179.168 176.600 -0.009 0.000 0.991 136 E CA 0.890 57.285 56.400 -0.009 0.000 0.799 136 E CB -0.616 29.078 29.700 -0.010 0.000 0.748 136 E HN 0.668 nan 8.360 nan 0.000 0.449 137 G N 1.207 110.002 108.800 -0.009 0.000 2.440 137 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 137 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 137 G C 1.591 176.487 174.900 -0.007 0.000 1.154 137 G CA 0.674 45.770 45.100 -0.008 0.000 0.767 137 G HN 0.119 nan 8.290 nan 0.000 0.552 138 I N 0.222 120.788 120.570 -0.007 0.000 2.179 138 I HA -0.240 3.932 4.170 0.003 0.000 0.242 138 I C 3.049 179.162 176.117 -0.006 0.000 1.088 138 I CA 1.349 62.645 61.300 -0.007 0.000 1.357 138 I CB -0.258 37.738 38.000 -0.007 0.000 1.051 138 I HN 0.225 nan 8.210 nan 0.000 0.409 139 Q N 0.064 119.860 119.800 -0.007 0.000 2.170 139 Q HA -0.184 4.158 4.340 0.003 0.000 0.203 139 Q C 2.204 178.201 176.000 -0.005 0.000 0.976 139 Q CA 1.906 57.706 55.803 -0.006 0.000 0.858 139 Q CB -0.168 28.567 28.738 -0.006 0.000 0.907 139 Q HN 0.589 nan 8.270 nan 0.000 0.433 140 S N -1.300 114.396 115.700 -0.006 0.000 2.593 140 S HA 0.162 4.634 4.470 0.003 0.000 0.217 140 S C 1.375 175.972 174.600 -0.004 0.000 0.966 140 S CA 0.387 58.584 58.200 -0.005 0.000 0.914 140 S CB 0.444 63.641 63.200 -0.005 0.000 0.776 140 S HN 0.508 nan 8.310 nan 0.000 0.523 141 G N 1.094 109.892 108.800 -0.005 0.000 2.148 141 G HA2 -0.272 3.690 3.960 0.003 0.000 0.254 141 G HA3 -0.272 3.690 3.960 0.003 0.000 0.254 141 G C 0.394 175.292 174.900 -0.004 0.000 0.981 141 G CA 0.445 45.542 45.100 -0.004 0.000 0.670 141 G HN 0.610 nan 8.290 nan 0.000 0.528 142 E N -0.848 119.350 120.200 -0.004 0.000 2.385 142 E HA 0.201 4.553 4.350 0.003 0.000 0.194 142 E C 0.926 177.524 176.600 -0.003 0.000 1.013 142 E CA 0.185 56.584 56.400 -0.003 0.000 0.866 142 E CB 0.528 30.226 29.700 -0.003 0.000 0.832 142 E HN 0.472 nan 8.360 nan 0.000 0.500 143 I N 1.611 122.178 120.570 -0.005 0.000 2.460 143 I HA 0.142 4.314 4.170 0.003 0.000 0.298 143 I C 0.259 176.372 176.117 -0.006 0.000 0.989 143 I CA -1.232 60.065 61.300 -0.005 0.000 1.173 143 I CB 1.436 39.432 38.000 -0.006 0.000 1.338 143 I HN -0.129 nan 8.210 nan 0.000 0.456 144 K N 4.733 125.128 120.400 -0.008 0.000 2.511 144 K HA -0.081 4.241 4.320 0.003 0.000 0.280 144 K C 0.425 177.018 176.600 -0.012 0.000 1.008 144 K CA 0.279 56.559 56.287 -0.012 0.000 1.050 144 K CB 0.377 32.867 32.500 -0.016 0.000 0.889 144 K HN 0.563 nan 8.250 nan 0.000 0.484 145 E N 2.734 122.927 120.200 -0.012 0.000 2.413 145 E HA 0.018 4.370 4.350 0.003 0.000 0.263 145 E C 0.599 177.192 176.600 -0.012 0.000 1.015 145 E CA 1.163 57.556 56.400 -0.011 0.000 0.916 145 E CB 0.269 29.963 29.700 -0.011 0.000 0.947 145 E HN 0.901 nan 8.360 nan 0.000 0.440 146 G N 3.557 112.351 108.800 -0.010 0.000 2.199 146 G HA2 -0.297 3.666 3.960 0.003 0.000 0.254 146 G HA3 -0.297 3.666 3.960 0.003 0.000 0.254 146 G C 0.249 175.143 174.900 -0.009 0.000 0.982 146 G CA 0.322 45.416 45.100 -0.010 0.000 0.632 146 G HN 0.557 nan 8.290 nan 0.000 0.529 147 L N 1.400 122.618 121.223 -0.009 0.000 2.455 147 L HA 0.568 4.910 4.340 0.003 0.000 0.272 147 L C 0.163 177.030 176.870 -0.005 0.000 1.174 147 L CA -0.229 54.606 54.840 -0.007 0.000 0.869 147 L CB 0.689 42.744 42.059 -0.007 0.000 1.130 147 L HN 0.214 nan 8.230 nan 0.000 0.474 148 D N 3.252 123.650 120.400 -0.003 0.000 2.316 148 D HA 0.161 4.803 4.640 0.003 0.000 0.245 148 D C 1.026 177.325 176.300 -0.002 0.000 1.171 148 D CA -0.468 53.531 54.000 -0.002 0.000 0.856 148 D CB 1.467 42.268 40.800 0.000 0.000 1.090 148 D HN 0.414 nan 8.370 nan 0.000 0.476 149 V N 4.966 124.878 119.914 -0.004 0.000 2.233 149 V HA -0.291 3.831 4.120 0.003 0.000 0.247 149 V C 2.443 178.535 176.094 -0.004 0.000 1.050 149 V CA 1.769 64.066 62.300 -0.006 0.000 1.010 149 V CB -0.538 31.280 31.823 -0.009 0.000 0.637 149 V HN 0.664 nan 8.190 nan 0.000 0.444 150 R N -0.479 120.019 120.500 -0.003 0.000 2.096 150 R HA -0.179 4.163 4.340 0.003 0.000 0.240 150 R C 2.308 178.613 176.300 0.008 0.000 1.139 150 R CA 1.764 57.864 56.100 -0.000 0.000 0.952 150 R CB -0.550 29.751 30.300 0.001 0.000 0.854 150 R HN 0.429 nan 8.270 nan 0.000 0.436 151 L N -0.121 121.108 121.223 0.010 0.000 2.046 151 L HA -0.158 4.184 4.340 0.003 0.000 0.208 151 L C 2.710 179.592 176.870 0.019 0.000 1.077 151 L CA 1.220 56.070 54.840 0.017 0.000 0.747 151 L CB -0.589 41.477 42.059 0.013 0.000 0.896 151 L HN 0.284 nan 8.230 nan 0.000 0.432 152 A N -0.003 122.824 122.820 0.012 0.000 1.902 152 A HA -0.249 4.073 4.320 0.003 0.000 0.217 152 A C 2.455 180.049 177.584 0.017 0.000 1.181 152 A CA 1.699 53.743 52.037 0.011 0.000 0.623 152 A CB -0.634 18.368 19.000 0.003 0.000 0.818 152 A HN 0.344 nan 8.150 nan 0.000 0.443 153 R N 0.148 120.654 120.500 0.011 0.000 2.091 153 R HA -0.149 4.193 4.340 0.003 0.000 0.238 153 R C 0.983 177.322 176.300 0.065 0.000 1.136 153 R CA 1.422 57.530 56.100 0.013 0.000 0.959 153 R CB -0.338 29.954 30.300 -0.013 0.000 0.856 153 R HN 0.730 nan 8.270 nan 0.000 0.437 157 F N 2.766 122.701 119.950 -0.025 0.000 2.186 157 F HA 0.077 4.606 4.527 0.003 0.000 0.299 157 F C 2.034 177.868 175.800 0.055 0.000 1.090 157 F CA 2.177 60.189 58.000 0.019 0.000 1.307 157 F CB -0.324 38.686 39.000 0.017 0.000 1.019 157 F HN 0.022 nan 8.300 nan 0.000 0.489 158 G N -1.074 107.717 108.800 -0.015 0.000 2.408 158 G HA2 -0.182 3.781 3.960 0.003 0.000 0.217 158 G HA3 -0.182 3.781 3.960 0.003 0.000 0.217 158 G C 1.642 176.468 174.900 -0.124 0.000 1.150 158 G CA 1.205 46.251 45.100 -0.091 0.000 0.776 158 G HN 0.374 nan 8.290 nan 0.000 0.542 159 T N 1.366 115.876 114.554 -0.075 0.000 2.737 159 T HA -0.026 4.326 4.350 0.003 0.000 0.265 159 T C 2.399 177.060 174.700 -0.065 0.000 1.038 159 T CA 0.884 62.956 62.100 -0.047 0.000 1.144 159 T CB -0.150 68.706 68.868 -0.019 0.000 0.866 159 T HN 0.239 nan 8.240 nan 0.000 0.434 160 I N 1.241 121.731 120.570 -0.134 0.000 2.163 160 I HA -0.202 3.970 4.170 0.003 0.000 0.243 160 I C 2.481 178.492 176.117 -0.177 0.000 1.085 160 I CA 1.613 62.815 61.300 -0.164 0.000 1.347 160 I CB -0.373 37.430 38.000 -0.330 0.000 1.044 160 I HN 0.217 nan 8.210 nan 0.000 0.408 161 D N 0.527 120.708 120.400 -0.365 0.000 2.144 161 D HA -0.241 4.401 4.640 0.003 0.000 0.200 161 D C 2.034 178.257 176.300 -0.128 0.000 0.978 161 D CA 1.098 54.911 54.000 -0.312 0.000 0.833 161 D CB 0.097 40.526 40.800 -0.619 0.000 0.961 161 D HN 0.206 nan 8.370 nan 0.000 0.470 162 E N -0.750 119.389 120.200 -0.102 0.000 2.158 162 E HA -0.062 4.290 4.350 0.003 0.000 0.191 162 E C 1.828 178.429 176.600 0.001 0.000 0.982 162 E CA 1.243 57.624 56.400 -0.032 0.000 0.823 162 E CB -0.420 29.268 29.700 -0.020 0.000 0.766 162 E HN 0.163 nan 8.360 nan 0.000 0.468 163 T N -0.125 114.432 114.554 0.004 0.000 2.746 163 T HA -0.122 4.230 4.350 0.003 0.000 0.267 163 T C 1.816 176.482 174.700 -0.056 0.000 1.039 163 T CA 1.431 63.535 62.100 0.006 0.000 1.142 163 T CB -0.274 68.641 68.868 0.079 0.000 0.866 163 T HN 0.021 nan 8.240 nan 0.000 0.444 164 V N 1.383 121.254 119.914 -0.071 0.000 2.307 164 V HA -0.166 3.956 4.120 0.003 0.000 0.245 164 V C 2.812 178.994 176.094 0.147 0.000 1.045 164 V CA 1.931 64.228 62.300 -0.005 0.000 1.024 164 V CB -1.173 30.677 31.823 0.044 0.000 0.651 164 V HN 0.481 nan 8.190 nan 0.000 0.449 165 T N -0.305 114.290 114.554 0.068 0.000 2.720 165 T HA -0.213 4.139 4.350 0.003 0.000 0.268 165 T C 1.964 176.694 174.700 0.049 0.000 1.037 165 T CA 2.185 64.310 62.100 0.043 0.000 1.144 165 T CB -0.369 68.507 68.868 0.013 0.000 0.864 165 T HN 0.551 nan 8.240 nan 0.000 0.444 166 T N 0.281 114.884 114.554 0.082 0.000 2.746 166 T HA -0.121 4.231 4.350 0.003 0.000 0.267 166 T C 1.476 176.271 174.700 0.159 0.000 1.039 166 T CA 1.369 63.537 62.100 0.114 0.000 1.142 166 T CB -0.398 68.549 68.868 0.131 0.000 0.866 166 T HN 0.655 nan 8.240 nan 0.000 0.444 167 W N 2.404 123.649 121.300 -0.091 0.000 2.363 167 W HA 0.033 4.695 4.660 0.003 0.000 0.296 167 W C 0.708 177.042 176.519 -0.308 0.000 1.212 167 W CA 0.368 57.495 57.345 -0.362 0.000 1.260 167 W CB -0.584 28.586 29.460 -0.482 0.000 1.131 167 W HN -0.103 nan 8.180 nan 0.000 0.530 171 D N 1.696 121.920 120.400 -0.293 0.000 2.945 171 D HA -0.192 4.450 4.640 0.003 0.000 0.225 171 D C -0.386 175.639 176.300 -0.457 0.000 1.158 171 D CA 1.126 54.946 54.000 -0.301 0.000 0.805 171 D CB -0.711 40.002 40.800 -0.145 0.000 1.098 171 D HN 0.514 nan 8.370 nan 0.000 0.426 172 Q N -1.950 117.295 119.800 -0.925 0.000 2.457 172 Q HA -0.301 4.041 4.340 0.003 0.000 0.283 172 Q C 1.443 177.106 176.000 -0.563 0.000 1.234 172 Q CA 1.621 56.532 55.803 -1.487 0.000 0.877 172 Q CB -1.330 26.572 28.738 -1.393 0.000 1.250 172 Q HN 0.708 nan 8.270 nan 0.000 0.481 173 K N -0.681 119.485 120.400 -0.391 0.000 2.400 173 K HA -0.015 4.307 4.320 0.003 0.000 0.194 173 K C 0.445 177.105 176.600 0.101 0.000 1.033 173 K CA 0.793 57.035 56.287 -0.074 0.000 1.021 173 K CB 0.151 32.642 32.500 -0.015 0.000 0.808 173 K HN 0.419 nan 8.250 nan 0.000 0.505 174 Y N -0.637 119.780 120.300 0.195 0.000 2.602 174 Y HA 0.436 4.988 4.550 0.004 0.000 0.330 174 Y C -0.460 175.584 175.900 0.240 0.000 1.114 174 Y CA -2.164 56.050 58.100 0.190 0.000 1.182 174 Y CB 0.475 39.013 38.460 0.131 0.000 1.305 174 Y HN -0.214 nan 8.280 nan 0.000 0.502 175 D N 2.144 122.748 120.400 0.340 0.000 2.498 175 D HA -0.000 4.642 4.640 0.003 0.000 0.229 175 D C 0.840 177.167 176.300 0.046 0.000 1.188 175 D CA 0.119 54.213 54.000 0.157 0.000 1.028 175 D CB 0.346 41.214 40.800 0.113 0.000 1.087 175 D HN 0.758 nan 8.370 nan 0.000 0.510 176 L N 4.260 125.324 121.223 -0.265 0.000 2.013 176 L HA -0.237 4.105 4.340 0.003 0.000 0.212 176 L C 2.084 178.750 176.870 -0.341 0.000 1.073 176 L CA 1.718 56.177 54.840 -0.635 0.000 0.753 176 L CB -0.510 40.580 42.059 -1.616 0.000 0.890 176 L HN 0.261 nan 8.230 nan 0.000 0.432 177 V N 0.182 119.986 119.914 -0.183 0.000 2.380 177 V HA -0.340 3.782 4.120 0.003 0.000 0.251 177 V C 2.756 178.914 176.094 0.107 0.000 1.063 177 V CA 1.709 64.039 62.300 0.051 0.000 1.055 177 V CB -1.423 30.419 31.823 0.033 0.000 0.657 177 V HN 0.660 nan 8.190 nan 0.000 0.455 178 A N -0.582 122.271 122.820 0.055 0.000 2.125 178 A HA -0.053 4.270 4.320 0.003 0.000 0.219 178 A C 2.025 179.655 177.584 0.076 0.000 1.156 178 A CA 1.255 53.329 52.037 0.061 0.000 0.671 178 A CB -0.443 18.587 19.000 0.050 0.000 0.794 178 A HN 0.580 nan 8.150 nan 0.000 0.459 179 L N -0.873 120.413 121.223 0.106 0.000 2.558 179 L HA -0.002 4.340 4.340 0.003 0.000 0.225 179 L C 2.348 179.345 176.870 0.211 0.000 1.128 179 L CA 0.337 55.256 54.840 0.131 0.000 0.868 179 L CB -0.316 41.807 42.059 0.108 0.000 1.006 179 L HN 0.241 nan 8.230 nan 0.000 0.454 180 S N 1.096 116.943 115.700 0.244 0.000 2.380 180 S HA -0.297 4.175 4.470 0.003 0.000 0.229 180 S C 1.764 176.369 174.600 0.009 0.000 1.050 180 S CA 2.449 60.699 58.200 0.083 0.000 1.100 180 S CB -0.421 62.793 63.200 0.023 0.000 0.984 180 S HN 0.528 nan 8.310 nan 0.000 0.434 181 N N 0.632 119.345 118.700 0.023 0.000 2.166 181 N HA -0.041 4.701 4.740 0.003 0.000 0.186 181 N C 1.612 177.126 175.510 0.007 0.000 1.019 181 N CA 1.429 54.482 53.050 0.004 0.000 0.856 181 N CB -0.187 38.305 38.487 0.009 0.000 0.993 181 N HN 0.232 nan 8.380 nan 0.000 0.426 182 S N -1.050 114.664 115.700 0.025 0.000 2.428 182 S HA -0.015 4.457 4.470 0.003 0.000 0.230 182 S C 1.918 176.530 174.600 0.021 0.000 1.014 182 S CA 0.539 58.750 58.200 0.019 0.000 0.957 182 S CB -0.064 63.149 63.200 0.021 0.000 0.784 182 S HN 0.160 nan 8.310 nan 0.000 0.499 183 V N 1.860 121.795 119.914 0.036 0.000 2.323 183 V HA -0.104 4.018 4.120 0.003 0.000 0.244 183 V C 2.223 178.308 176.094 -0.016 0.000 1.041 183 V CA 1.402 63.718 62.300 0.027 0.000 1.025 183 V CB -0.629 31.228 31.823 0.057 0.000 0.656 183 V HN 0.389 nan 8.190 nan 0.000 0.451 184 L N 0.426 121.626 121.223 -0.038 0.000 1.997 184 L HA -0.217 4.125 4.340 0.003 0.000 0.216 184 L C 2.513 179.373 176.870 -0.016 0.000 1.074 184 L CA 2.122 56.940 54.840 -0.038 0.000 0.763 184 L CB -0.814 41.220 42.059 -0.042 0.000 0.890 184 L HN 0.292 nan 8.230 nan 0.000 0.434 185 E N -0.274 119.921 120.200 -0.008 0.000 2.153 185 E HA -0.205 4.147 4.350 0.003 0.000 0.194 185 E C 2.347 178.948 176.600 0.003 0.000 0.988 185 E CA 1.505 57.904 56.400 -0.003 0.000 0.811 185 E CB -0.421 29.276 29.700 -0.005 0.000 0.746 185 E HN 0.568 nan 8.360 nan 0.000 0.466 186 L N 0.240 121.465 121.223 0.004 0.000 2.046 186 L HA -0.171 4.171 4.340 0.003 0.000 0.208 186 L C 2.534 179.414 176.870 0.016 0.000 1.077 186 L CA 0.852 55.698 54.840 0.010 0.000 0.747 186 L CB -0.339 41.726 42.059 0.011 0.000 0.896 186 L HN 0.105 nan 8.230 nan 0.000 0.432 187 L N -1.437 119.790 121.223 0.007 0.000 2.109 187 L HA -0.157 4.185 4.340 0.003 0.000 0.207 187 L C 2.419 179.297 176.870 0.013 0.000 1.086 187 L CA 0.600 55.444 54.840 0.007 0.000 0.760 187 L CB -0.401 41.653 42.059 -0.008 0.000 0.910 187 L HN 0.049 nan 8.230 nan 0.000 0.437 188 V N -1.413 118.509 119.914 0.012 0.000 2.379 188 V HA -0.180 3.942 4.120 0.003 0.000 0.245 188 V C 1.985 178.103 176.094 0.040 0.000 1.044 188 V CA 2.002 64.312 62.300 0.018 0.000 1.036 188 V CB 0.070 31.898 31.823 0.010 0.000 0.664 188 V HN 0.359 nan 8.190 nan 0.000 0.453 189 S N -1.874 113.859 115.700 0.056 0.000 2.578 189 S HA 0.498 4.970 4.470 0.003 0.000 0.228 189 S C 0.846 175.551 174.600 0.175 0.000 1.022 189 S CA 0.442 58.711 58.200 0.115 0.000 0.967 189 S CB 1.035 64.278 63.200 0.072 0.000 0.914 189 S HN 0.910 nan 8.310 nan 0.000 0.515 190 G N 2.671 111.536 108.800 0.109 0.000 2.698 190 G HA2 -0.260 3.703 3.960 0.003 0.000 0.233 190 G HA3 -0.260 3.703 3.960 0.003 0.000 0.233 190 G C 0.488 175.449 174.900 0.100 0.000 1.352 190 G CA -0.061 45.110 45.100 0.118 0.000 0.879 190 G HN 0.700 nan 8.290 nan 0.000 0.567 191 I N -1.059 119.571 120.570 0.100 0.000 3.728 191 I HA 0.239 4.411 4.170 0.003 0.000 0.307 191 I C 1.262 177.397 176.117 0.030 0.000 1.276 191 I CA 0.411 61.736 61.300 0.041 0.000 1.285 191 I CB -0.362 37.659 38.000 0.036 0.000 1.038 191 I HN 0.750 nan 8.210 nan 0.000 0.445 192 H N 2.154 121.224 119.070 -0.000 0.000 2.871 192 H HA 0.143 4.701 4.556 0.003 0.000 0.355 192 H C -0.519 174.809 175.328 -0.001 0.000 1.092 192 H CA -0.200 55.848 56.048 -0.000 0.000 1.420 192 H CB 0.241 30.002 29.762 -0.000 0.000 1.400 192 H HN 0.249 nan 8.280 nan 0.000 0.604 193 N N 1.946 120.594 118.700 -0.088 0.000 2.525 193 N HA 0.144 4.886 4.740 0.003 0.000 0.271 193 N C -0.773 174.657 175.510 -0.133 0.000 1.194 193 N CA 0.090 53.057 53.050 -0.138 0.000 0.964 193 N CB 0.368 38.831 38.487 -0.040 0.000 1.126 193 N HN 0.750 nan 8.380 nan 0.000 0.452 194 K N 0.000 120.312 120.400 -0.146 0.000 2.780 194 K HA 0.000 4.322 4.320 0.003 0.000 0.191 194 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 194 K CB 0.000 32.532 32.500 0.053 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543