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 121p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 T N 2.036 116.517 114.554 -0.121 0.000 2.902 2 T HA 0.228 4.583 4.350 0.007 0.000 0.301 2 T C -0.506 174.009 174.700 -0.309 0.000 1.012 2 T CA 0.193 62.142 62.100 -0.251 0.000 1.151 2 T CB 0.028 68.722 68.868 -0.291 0.000 0.946 2 T HN 0.510 nan 8.240 nan 0.000 0.542 3 E N 1.821 121.812 120.200 -0.348 0.000 2.195 3 E HA 0.365 4.720 4.350 0.007 0.000 0.271 3 E C -1.262 175.100 176.600 -0.396 0.000 0.923 3 E CA -0.733 55.517 56.400 -0.251 0.000 0.790 3 E CB 1.557 31.189 29.700 -0.114 0.000 1.155 3 E HN 0.552 nan 8.360 nan 0.000 0.402 4 Y N 1.171 121.470 120.300 -0.002 0.000 2.328 4 Y HA 0.240 4.794 4.550 0.006 0.000 0.336 4 Y C 0.243 176.137 175.900 -0.010 0.000 0.960 4 Y CA -0.846 57.251 58.100 -0.004 0.000 1.134 4 Y CB 1.370 39.833 38.460 0.004 0.000 1.166 4 Y HN 0.103 nan 8.280 nan 0.000 0.464 5 K N 5.756 126.214 120.400 0.096 0.000 2.266 5 K HA 0.414 4.739 4.320 0.007 0.000 0.274 5 K C -1.230 175.348 176.600 -0.037 0.000 1.090 5 K CA -0.085 56.215 56.287 0.023 0.000 0.925 5 K CB 0.106 32.601 32.500 -0.008 0.000 1.225 5 K HN 0.751 nan 8.250 nan 0.000 0.458 6 L N 3.203 124.416 121.223 -0.016 0.000 2.331 6 L HA 0.577 4.922 4.340 0.007 0.000 0.275 6 L C -0.199 176.598 176.870 -0.123 0.000 1.022 6 L CA -1.302 53.492 54.840 -0.076 0.000 0.812 6 L CB 1.813 43.912 42.059 0.066 0.000 1.257 6 L HN 0.073 nan 8.230 nan 0.000 0.435 7 V N 2.619 122.383 119.914 -0.249 0.000 2.638 7 V HA 0.382 4.507 4.120 0.007 0.000 0.306 7 V C -0.220 175.836 176.094 -0.063 0.000 1.052 7 V CA -0.660 61.532 62.300 -0.181 0.000 0.885 7 V CB 2.405 34.081 31.823 -0.246 0.000 0.999 7 V HN 0.440 nan 8.190 nan 0.000 0.424 8 V N 5.729 125.620 119.914 -0.039 0.000 2.370 8 V HA 0.678 4.802 4.120 0.007 0.000 0.279 8 V C -0.022 176.051 176.094 -0.035 0.000 1.029 8 V CA -0.418 61.866 62.300 -0.027 0.000 0.870 8 V CB 1.438 33.261 31.823 0.001 0.000 0.984 8 V HN 0.766 nan 8.190 nan 0.000 0.451 9 V N 1.817 121.714 119.914 -0.029 0.000 3.102 9 V HA 1.164 5.289 4.120 0.007 0.000 0.312 9 V C 0.018 175.932 176.094 -0.299 0.000 1.135 9 V CA -0.146 62.099 62.300 -0.091 0.000 1.022 9 V CB 1.665 33.518 31.823 0.050 0.000 1.056 9 V HN 1.457 nan 8.190 nan 0.000 0.436 10 G N -0.100 108.345 108.800 -0.591 0.000 2.353 10 G HA2 0.622 4.586 3.960 0.007 0.000 0.308 10 G HA3 0.622 4.586 3.960 0.007 0.000 0.308 10 G C -0.406 174.341 174.900 -0.256 0.000 1.418 10 G CA -0.053 44.677 45.100 -0.616 0.000 0.966 10 G HN 2.011 nan 8.290 nan 0.000 0.638 11 A N -0.525 122.280 122.820 -0.025 0.000 2.475 11 A HA 0.645 4.969 4.320 0.007 0.000 0.239 11 A C 1.388 179.029 177.584 0.094 0.000 1.087 11 A CA 0.942 53.076 52.037 0.161 0.000 0.779 11 A CB -0.062 19.054 19.000 0.193 0.000 1.036 11 A HN 2.387 nan 8.150 nan 0.000 0.506 12 G N -0.927 107.933 108.800 0.100 0.000 2.313 12 G HA2 0.513 4.478 3.960 0.007 0.000 0.250 12 G HA3 0.513 4.478 3.960 0.007 0.000 0.250 12 G C 1.179 176.105 174.900 0.043 0.000 1.281 12 G CA 0.520 45.653 45.100 0.054 0.000 0.917 12 G HN 2.336 nan 8.290 nan 0.000 0.501 13 G N 0.249 109.054 108.800 0.008 0.000 2.157 13 G HA2 -0.225 3.739 3.960 0.007 0.000 0.248 13 G HA3 -0.225 3.739 3.960 0.007 0.000 0.248 13 G C 1.213 176.129 174.900 0.028 0.000 0.979 13 G CA 0.789 45.894 45.100 0.009 0.000 0.650 13 G HN 1.948 nan 8.290 nan 0.000 0.529 14 V N -2.300 117.632 119.914 0.030 0.000 3.217 14 V HA 0.525 4.649 4.120 0.007 0.000 0.264 14 V C 1.894 177.993 176.094 0.007 0.000 1.135 14 V CA 1.637 63.957 62.300 0.033 0.000 1.142 14 V CB -0.172 31.677 31.823 0.043 0.000 0.754 14 V HN 2.266 nan 8.190 nan 0.000 0.484 15 G N 0.189 108.988 108.800 -0.001 0.000 2.141 15 G HA2 -0.200 3.764 3.960 0.007 0.000 0.164 15 G HA3 -0.200 3.764 3.960 0.007 0.000 0.164 15 G C 0.509 175.403 174.900 -0.010 0.000 1.009 15 G CA 0.262 45.363 45.100 0.002 0.000 0.677 15 G HN 0.469 nan 8.290 nan 0.000 0.508 16 K N 0.424 120.811 120.400 -0.020 0.000 2.044 16 K HA -0.092 4.232 4.320 0.007 0.000 0.210 16 K C 2.610 179.210 176.600 0.001 0.000 1.049 16 K CA 1.865 58.142 56.287 -0.015 0.000 0.927 16 K CB -0.247 32.239 32.500 -0.022 0.000 0.713 16 K HN 0.319 nan 8.250 nan 0.000 0.443 17 S N 0.660 116.350 115.700 -0.016 0.000 2.368 17 S HA -0.104 4.371 4.470 0.007 0.000 0.224 17 S C 2.146 176.708 174.600 -0.065 0.000 1.029 17 S CA 1.113 59.297 58.200 -0.028 0.000 0.988 17 S CB -0.213 62.967 63.200 -0.033 0.000 0.838 17 S HN 0.444 nan 8.310 nan 0.000 0.462 18 A N 1.378 124.164 122.820 -0.058 0.000 1.933 18 A HA -0.020 4.305 4.320 0.007 0.000 0.218 18 A C 2.106 179.683 177.584 -0.012 0.000 1.175 18 A CA 1.100 53.104 52.037 -0.055 0.000 0.628 18 A CB -0.703 18.308 19.000 0.019 0.000 0.814 18 A HN 0.440 nan 8.150 nan 0.000 0.444 19 L N -0.825 120.411 121.223 0.022 0.000 1.994 19 L HA -0.176 4.169 4.340 0.007 0.000 0.208 19 L C 2.860 179.766 176.870 0.059 0.000 1.071 19 L CA 1.928 56.813 54.840 0.076 0.000 0.745 19 L CB -0.906 41.222 42.059 0.115 0.000 0.892 19 L HN 0.366 nan 8.230 nan 0.000 0.431 20 T N 0.020 114.589 114.554 0.023 0.000 2.746 20 T HA -0.168 4.187 4.350 0.007 0.000 0.267 20 T C 1.853 176.325 174.700 -0.381 0.000 1.039 20 T CA 1.401 63.396 62.100 -0.175 0.000 1.142 20 T CB -0.227 68.540 68.868 -0.168 0.000 0.866 20 T HN 0.197 nan 8.240 nan 0.000 0.444 21 I N 0.619 120.996 120.570 -0.321 0.000 2.439 21 I HA -0.117 4.057 4.170 0.007 0.000 0.251 21 I C 2.892 178.873 176.117 -0.227 0.000 1.139 21 I CA 0.783 61.889 61.300 -0.323 0.000 1.438 21 I CB -0.275 37.559 38.000 -0.276 0.000 1.085 21 I HN 0.126 nan 8.210 nan 0.000 0.427 22 Q N 0.383 120.080 119.800 -0.171 0.000 2.061 22 Q HA -0.231 4.114 4.340 0.007 0.000 0.204 22 Q C 2.319 178.233 176.000 -0.144 0.000 0.984 22 Q CA 1.760 57.497 55.803 -0.109 0.000 0.846 22 Q CB -0.498 28.208 28.738 -0.054 0.000 0.902 22 Q HN 0.409 nan 8.270 nan 0.000 0.421 23 L N 0.324 121.405 121.223 -0.236 0.000 1.994 23 L HA -0.170 4.175 4.340 0.007 0.000 0.208 23 L C 2.075 178.785 176.870 -0.267 0.000 1.071 23 L CA 1.492 56.133 54.840 -0.331 0.000 0.745 23 L CB -0.457 41.183 42.059 -0.698 0.000 0.892 23 L HN 0.143 nan 8.230 nan 0.000 0.431 24 I N -1.009 119.385 120.570 -0.293 0.000 2.333 24 I HA -0.140 4.034 4.170 0.007 0.000 0.246 24 I C 1.935 177.995 176.117 -0.095 0.000 1.106 24 I CA 1.221 62.400 61.300 -0.202 0.000 1.411 24 I CB -1.091 36.740 38.000 -0.282 0.000 1.082 24 I HN 0.452 nan 8.210 nan 0.000 0.420 25 Q N -0.015 119.749 119.800 -0.061 0.000 2.219 25 Q HA 0.097 4.442 4.340 0.007 0.000 0.209 25 Q C -0.081 175.993 176.000 0.124 0.000 0.854 25 Q CA -0.202 55.638 55.803 0.061 0.000 0.960 25 Q CB 0.230 29.063 28.738 0.158 0.000 1.116 25 Q HN 0.396 nan 8.270 nan 0.000 0.500 26 N N 1.548 120.274 118.700 0.044 0.000 2.716 26 N HA -0.230 4.515 4.740 0.007 0.000 0.250 26 N C -1.279 174.321 175.510 0.150 0.000 1.033 26 N CA 1.214 54.295 53.050 0.051 0.000 0.727 26 N CB -1.198 37.304 38.487 0.026 0.000 0.950 26 N HN 0.676 nan 8.380 nan 0.000 0.541 27 H N -3.313 115.757 119.070 -0.001 0.000 3.046 27 H HA 0.474 5.034 4.556 0.008 0.000 0.361 27 H C -1.231 174.156 175.328 0.099 0.000 1.235 27 H CA -1.246 54.828 56.048 0.043 0.000 1.146 27 H CB 0.288 30.065 29.762 0.025 0.000 1.859 27 H HN -0.008 nan 8.280 nan 0.000 0.548 28 F N 3.948 123.809 119.950 -0.149 0.000 2.421 28 F HA 0.357 4.888 4.527 0.007 0.000 0.358 28 F C -0.292 175.392 175.800 -0.194 0.000 1.115 28 F CA -0.900 56.994 58.000 -0.176 0.000 1.160 28 F CB 0.605 39.562 39.000 -0.072 0.000 1.123 28 F HN 0.584 nan 8.300 nan 0.000 0.508 29 V N 3.339 122.842 119.914 -0.686 0.000 2.461 29 V HA 0.370 4.494 4.120 0.007 0.000 0.275 29 V C -0.569 174.991 176.094 -0.891 0.000 1.047 29 V CA -0.506 61.435 62.300 -0.598 0.000 0.955 29 V CB 1.282 32.887 31.823 -0.363 0.000 0.988 29 V HN 0.746 nan 8.190 nan 0.000 0.471 30 D N 4.209 124.248 120.400 -0.602 0.000 2.502 30 D HA 0.385 5.029 4.640 0.007 0.000 0.301 30 D C -0.168 176.022 176.300 -0.184 0.000 1.202 30 D CA -0.142 53.575 54.000 -0.472 0.000 0.878 30 D CB 0.470 41.066 40.800 -0.341 0.000 1.062 30 D HN 0.983 nan 8.370 nan 0.000 0.499 31 E N 0.016 120.135 120.200 -0.136 0.000 2.437 31 E HA 0.197 4.552 4.350 0.007 0.000 0.280 31 E C -1.335 175.280 176.600 0.024 0.000 1.044 31 E CA -1.146 55.241 56.400 -0.021 0.000 0.826 31 E CB 0.872 30.566 29.700 -0.011 0.000 1.358 31 E HN 0.093 nan 8.360 nan 0.000 0.459 32 Y N 1.542 121.818 120.300 -0.040 0.000 2.383 32 Y HA 0.360 4.915 4.550 0.008 0.000 0.344 32 Y C -0.913 174.975 175.900 -0.020 0.000 0.986 32 Y CA 0.129 58.214 58.100 -0.025 0.000 1.175 32 Y CB 0.958 39.411 38.460 -0.013 0.000 1.152 32 Y HN 0.600 nan 8.280 nan 0.000 0.511 33 D N 7.745 127.993 120.400 -0.253 0.000 2.752 33 D HA 0.257 4.901 4.640 0.007 0.000 0.242 33 D C -2.881 173.293 176.300 -0.209 0.000 1.295 33 D CA -1.247 52.664 54.000 -0.148 0.000 0.846 33 D CB 0.638 41.402 40.800 -0.059 0.000 1.454 33 D HN 0.307 nan 8.370 nan 0.000 0.535 34 P HA 0.164 nan 4.420 nan 0.000 0.265 34 P C -0.248 176.997 177.300 -0.092 0.000 1.193 34 P CA 0.057 63.031 63.100 -0.210 0.000 0.765 34 P CB 0.710 32.296 31.700 -0.190 0.000 0.823 35 T N 2.855 117.370 114.554 -0.065 0.000 2.889 35 T HA 0.219 4.573 4.350 0.007 0.000 0.291 35 T C 1.329 176.023 174.700 -0.010 0.000 0.995 35 T CA -0.141 61.944 62.100 -0.025 0.000 1.092 35 T CB 0.815 69.678 68.868 -0.008 0.000 0.954 35 T HN 0.127 nan 8.240 nan 0.000 0.506 36 I N 1.147 121.718 120.570 0.002 0.000 3.025 36 I HA 0.298 4.472 4.170 0.007 0.000 0.236 36 I C 0.862 176.999 176.117 0.034 0.000 1.063 36 I CA 0.607 61.917 61.300 0.016 0.000 1.476 36 I CB 0.182 38.194 38.000 0.019 0.000 1.331 36 I HN 0.643 nan 8.210 nan 0.000 0.457 37 E N 0.203 120.416 120.200 0.022 0.000 2.397 37 E HA 0.268 4.623 4.350 0.007 0.000 0.293 37 E C -1.934 174.653 176.600 -0.021 0.000 0.930 37 E CA -0.515 55.893 56.400 0.013 0.000 0.793 37 E CB 1.234 30.962 29.700 0.045 0.000 1.259 37 E HN 0.048 nan 8.360 nan 0.000 0.406 38 D N 1.697 122.073 120.400 -0.040 0.000 2.671 38 D HA 0.413 5.057 4.640 0.007 0.000 0.232 38 D C -1.120 175.078 176.300 -0.170 0.000 1.114 38 D CA -0.504 53.418 54.000 -0.130 0.000 0.858 38 D CB 2.327 43.047 40.800 -0.134 0.000 1.544 38 D HN 0.181 nan 8.370 nan 0.000 0.471 39 S N 0.728 116.242 115.700 -0.310 0.000 2.472 39 S HA 0.616 5.091 4.470 0.007 0.000 0.303 39 S C -1.150 173.178 174.600 -0.454 0.000 1.099 39 S CA -0.566 57.499 58.200 -0.226 0.000 1.077 39 S CB 0.797 63.919 63.200 -0.130 0.000 1.031 39 S HN 0.252 nan 8.310 nan 0.000 0.487 40 Y N 1.034 121.325 120.300 -0.015 0.000 2.442 40 Y HA 0.564 5.118 4.550 0.007 0.000 0.344 40 Y C 0.273 176.164 175.900 -0.016 0.000 0.976 40 Y CA -0.907 57.181 58.100 -0.019 0.000 1.040 40 Y CB 1.632 40.072 38.460 -0.034 0.000 1.228 40 Y HN 0.422 nan 8.280 nan 0.000 0.451 41 R N 2.269 122.843 120.500 0.123 0.000 2.621 41 R HA 0.642 4.987 4.340 0.007 0.000 0.292 41 R C -1.393 174.946 176.300 0.065 0.000 0.969 41 R CA -1.142 55.000 56.100 0.071 0.000 0.887 41 R CB 2.432 32.753 30.300 0.034 0.000 1.180 41 R HN 0.604 nan 8.270 nan 0.000 0.450 42 K N 1.878 122.307 120.400 0.048 0.000 2.550 42 K HA 0.174 4.498 4.320 0.007 0.000 0.252 42 K C -1.337 175.280 176.600 0.028 0.000 0.943 42 K CA -0.545 55.761 56.287 0.032 0.000 0.806 42 K CB 2.022 34.530 32.500 0.014 0.000 1.289 42 K HN 0.465 nan 8.250 nan 0.000 0.435 43 Q N 2.508 122.321 119.800 0.021 0.000 2.288 43 Q HA 0.357 4.702 4.340 0.007 0.000 0.258 43 Q C -0.345 175.665 176.000 0.017 0.000 0.957 43 Q CA -0.615 55.200 55.803 0.019 0.000 0.919 43 Q CB 1.394 30.139 28.738 0.012 0.000 1.185 43 Q HN 0.465 nan 8.270 nan 0.000 0.408 44 V N -0.811 119.113 119.914 0.016 0.000 3.167 44 V HA 0.729 4.853 4.120 0.007 0.000 0.310 44 V C -0.765 175.318 176.094 -0.018 0.000 1.207 44 V CA -1.009 61.293 62.300 0.003 0.000 1.059 44 V CB 2.118 33.944 31.823 0.004 0.000 1.079 44 V HN 0.387 nan 8.190 nan 0.000 0.446 45 V N 2.135 122.025 119.914 -0.041 0.000 2.407 45 V HA 0.564 4.688 4.120 0.007 0.000 0.291 45 V C -0.443 175.569 176.094 -0.138 0.000 1.018 45 V CA -0.164 62.101 62.300 -0.058 0.000 0.842 45 V CB 1.120 32.926 31.823 -0.030 0.000 0.996 45 V HN 0.733 nan 8.190 nan 0.000 0.426 46 I N 3.742 124.202 120.570 -0.183 0.000 2.406 46 I HA 0.437 4.611 4.170 0.007 0.000 0.290 46 I C -0.106 175.910 176.117 -0.169 0.000 0.999 46 I CA -0.569 60.538 61.300 -0.322 0.000 1.124 46 I CB 1.715 39.410 38.000 -0.509 0.000 1.289 46 I HN 0.622 nan 8.210 nan 0.000 0.441 47 D N 5.599 125.923 120.400 -0.126 0.000 2.692 47 D HA -0.216 4.428 4.640 0.007 0.000 0.233 47 D C 1.174 177.451 176.300 -0.038 0.000 1.172 47 D CA 1.421 55.385 54.000 -0.060 0.000 0.636 47 D CB -0.903 39.866 40.800 -0.051 0.000 1.028 47 D HN 1.167 nan 8.370 nan 0.000 0.419 48 G N 0.099 108.878 108.800 -0.036 0.000 2.245 48 G HA2 -0.382 3.583 3.960 0.007 0.000 0.264 48 G HA3 -0.382 3.583 3.960 0.007 0.000 0.264 48 G C 0.145 175.036 174.900 -0.015 0.000 0.985 48 G CA 0.651 45.739 45.100 -0.019 0.000 0.625 48 G HN 0.626 nan 8.290 nan 0.000 0.536 49 E N 1.150 121.340 120.200 -0.016 0.000 2.200 49 E HA 0.481 4.836 4.350 0.007 0.000 0.283 49 E C 0.150 176.753 176.600 0.004 0.000 1.015 49 E CA -0.000 56.403 56.400 0.006 0.000 0.819 49 E CB 0.607 30.328 29.700 0.035 0.000 1.081 49 E HN 0.097 nan 8.360 nan 0.000 0.397 50 T N 4.116 118.674 114.554 0.007 0.000 2.814 50 T HA 0.333 4.688 4.350 0.007 0.000 0.297 50 T C -0.238 174.475 174.700 0.022 0.000 0.956 50 T CA -0.383 61.720 62.100 0.006 0.000 1.123 50 T CB -0.584 68.284 68.868 0.000 0.000 0.902 50 T HN 0.590 nan 8.240 nan 0.000 0.528 51 C N 4.433 123.755 119.300 0.037 0.000 3.318 51 C HA 0.825 5.289 4.460 0.007 0.000 0.322 51 C C -1.030 173.996 174.990 0.059 0.000 1.398 51 C CA -1.395 57.660 59.018 0.062 0.000 1.339 51 C CB 0.421 28.289 27.740 0.213 0.000 1.668 51 C HN 0.926 nan 8.230 nan 0.000 0.462 52 L N 1.368 122.621 121.223 0.051 0.000 2.305 52 L HA 0.722 5.066 4.340 0.007 0.000 0.284 52 L C -1.155 175.778 176.870 0.105 0.000 1.013 52 L CA -0.470 54.401 54.840 0.052 0.000 0.819 52 L CB 1.243 43.309 42.059 0.012 0.000 1.227 52 L HN 0.716 nan 8.230 nan 0.000 0.417 53 L N 5.072 126.357 121.223 0.104 0.000 2.260 53 L HA 0.372 4.716 4.340 0.007 0.000 0.289 53 L C -0.202 176.720 176.870 0.087 0.000 1.057 53 L CA 0.243 55.155 54.840 0.119 0.000 0.811 53 L CB 0.727 42.835 42.059 0.082 0.000 1.184 53 L HN 0.533 nan 8.230 nan 0.000 0.429 54 D N 5.489 125.942 120.400 0.088 0.000 2.460 54 D HA 0.301 4.945 4.640 0.007 0.000 0.232 54 D C -0.652 175.692 176.300 0.074 0.000 1.079 54 D CA -0.281 53.758 54.000 0.065 0.000 0.864 54 D CB 0.696 41.520 40.800 0.039 0.000 1.048 54 D HN 0.320 nan 8.370 nan 0.000 0.523 55 I N 3.746 124.377 120.570 0.101 0.000 2.354 55 I HA 0.250 4.425 4.170 0.007 0.000 0.292 55 I C -0.299 175.889 176.117 0.118 0.000 0.989 55 I CA -1.029 60.344 61.300 0.122 0.000 1.188 55 I CB 2.038 40.129 38.000 0.152 0.000 1.342 55 I HN 0.202 nan 8.210 nan 0.000 0.457 56 L N 6.379 127.630 121.223 0.047 0.000 2.287 56 L HA 0.443 4.787 4.340 0.007 0.000 0.287 56 L C -0.676 176.185 176.870 -0.014 0.000 1.022 56 L CA -0.058 54.778 54.840 -0.006 0.000 0.814 56 L CB 1.198 43.203 42.059 -0.091 0.000 1.217 56 L HN 0.436 nan 8.230 nan 0.000 0.420 57 D N 2.791 123.214 120.400 0.038 0.000 2.329 57 D HA 0.405 5.049 4.640 0.007 0.000 0.232 57 D C -0.313 175.965 176.300 -0.037 0.000 1.088 57 D CA -0.046 53.980 54.000 0.044 0.000 0.835 57 D CB 1.130 42.033 40.800 0.172 0.000 1.078 57 D HN 0.653 nan 8.370 nan 0.000 0.495 58 T N 0.329 114.832 114.554 -0.084 0.000 2.948 58 T HA 0.783 5.137 4.350 0.007 0.000 0.285 58 T C 0.187 174.889 174.700 0.002 0.000 1.019 58 T CA -0.961 61.081 62.100 -0.097 0.000 1.013 58 T CB 1.371 70.083 68.868 -0.258 0.000 1.117 58 T HN 0.347 nan 8.240 nan 0.000 0.533 59 A N 0.226 123.081 122.820 0.057 0.000 2.388 59 A HA 0.599 4.923 4.320 0.007 0.000 0.257 59 A C 1.531 179.174 177.584 0.098 0.000 1.095 59 A CA -0.169 51.904 52.037 0.061 0.000 0.791 59 A CB -0.190 18.846 19.000 0.061 0.000 1.029 59 A HN 1.184 nan 8.150 nan 0.000 0.489 60 G N 0.521 109.363 108.800 0.071 0.000 2.464 60 G HA2 0.016 3.980 3.960 0.007 0.000 0.217 60 G HA3 0.016 3.980 3.960 0.007 0.000 0.217 60 G C 0.737 175.717 174.900 0.134 0.000 1.138 60 G CA 0.223 45.392 45.100 0.114 0.000 0.793 60 G HN 0.691 nan 8.290 nan 0.000 0.539 61 Q N 0.118 119.963 119.800 0.075 0.000 2.443 61 Q HA 0.061 4.406 4.340 0.007 0.000 0.232 61 Q C 1.413 177.434 176.000 0.034 0.000 1.026 61 Q CA -0.240 55.590 55.803 0.044 0.000 0.924 61 Q CB 1.079 29.818 28.738 0.002 0.000 1.256 61 Q HN 0.434 nan 8.270 nan 0.000 0.519 62 E N 1.449 121.654 120.200 0.008 0.000 2.216 62 E HA -0.119 4.235 4.350 0.007 0.000 0.192 62 E C -0.693 175.893 176.600 -0.024 0.000 0.988 62 E CA 0.515 56.914 56.400 -0.002 0.000 0.834 62 E CB 0.271 29.969 29.700 -0.004 0.000 0.772 62 E HN 0.504 nan 8.360 nan 0.000 0.479 63 E N 1.489 121.632 120.200 -0.096 0.000 2.729 63 E HA -0.126 4.228 4.350 0.007 0.000 0.246 63 E C -0.829 175.638 176.600 -0.223 0.000 0.984 63 E CA 0.510 56.779 56.400 -0.219 0.000 0.951 63 E CB -0.781 28.625 29.700 -0.490 0.000 0.914 63 E HN 0.130 nan 8.360 nan 0.000 0.509 64 Y N 0.764 121.071 120.300 0.012 0.000 3.165 64 Y HA -0.246 4.308 4.550 0.007 0.000 0.187 64 Y C 1.364 177.255 175.900 -0.015 0.000 1.678 64 Y CA 0.127 58.228 58.100 0.001 0.000 1.249 64 Y CB -2.460 36.007 38.460 0.011 0.000 1.499 64 Y HN 0.554 nan 8.280 nan 0.000 0.461 65 S N -0.171 115.586 115.700 0.094 0.000 2.400 65 S HA -0.139 4.336 4.470 0.007 0.000 0.232 65 S C 2.075 176.666 174.600 -0.015 0.000 1.025 65 S CA 1.350 59.560 58.200 0.016 0.000 0.993 65 S CB -0.026 63.158 63.200 -0.027 0.000 0.808 65 S HN 0.770 nan 8.310 nan 0.000 0.478 66 A N 0.238 123.058 122.820 0.000 0.000 2.121 66 A HA 0.105 4.429 4.320 0.007 0.000 0.218 66 A C 1.919 179.477 177.584 -0.044 0.000 1.154 66 A CA 0.878 52.895 52.037 -0.034 0.000 0.679 66 A CB -0.417 18.566 19.000 -0.029 0.000 0.795 66 A HN 0.554 nan 8.150 nan 0.000 0.458 67 M N -0.729 118.879 119.600 0.014 0.000 2.659 67 M HA -0.010 4.475 4.480 0.007 0.000 0.243 67 M C 1.557 177.780 176.300 -0.129 0.000 1.111 67 M CA 0.336 55.643 55.300 0.012 0.000 1.070 67 M CB 0.043 32.753 32.600 0.182 0.000 1.525 67 M HN 0.296 nan 8.290 nan 0.000 0.517 68 R N -0.006 120.337 120.500 -0.261 0.000 2.119 68 R HA -0.037 4.307 4.340 0.007 0.000 0.222 68 R C 1.133 177.044 176.300 -0.648 0.000 1.088 68 R CA 0.955 56.582 56.100 -0.789 0.000 0.984 68 R CB -0.940 29.080 30.300 -0.466 0.000 0.884 68 R HN 0.345 nan 8.270 nan 0.000 0.447 69 D N 1.337 121.568 120.400 -0.281 0.000 2.158 69 D HA -0.212 4.432 4.640 0.007 0.000 0.197 69 D C 1.864 178.098 176.300 -0.110 0.000 0.995 69 D CA 1.215 55.119 54.000 -0.161 0.000 0.846 69 D CB -0.148 40.598 40.800 -0.090 0.000 0.941 69 D HN 0.325 nan 8.370 nan 0.000 0.456 70 Q N -0.589 119.148 119.800 -0.105 0.000 2.079 70 Q HA -0.192 4.152 4.340 0.007 0.000 0.200 70 Q C 2.120 178.169 176.000 0.080 0.000 0.974 70 Q CA 1.177 56.977 55.803 -0.005 0.000 0.840 70 Q CB -0.091 28.657 28.738 0.017 0.000 0.898 70 Q HN 0.546 nan 8.270 nan 0.000 0.430 71 Y N -1.793 118.570 120.300 0.106 0.000 2.475 71 Y HA 0.150 4.704 4.550 0.006 0.000 0.289 71 Y C 1.706 177.725 175.900 0.198 0.000 1.121 71 Y CA 0.413 58.588 58.100 0.125 0.000 1.257 71 Y CB -0.550 37.985 38.460 0.125 0.000 1.026 71 Y HN 0.011 nan 8.280 nan 0.000 0.555 72 M N 0.400 120.176 119.600 0.294 0.000 2.175 72 M HA -0.094 4.390 4.480 0.007 0.000 0.264 72 M C 2.463 178.960 176.300 0.328 0.000 1.063 72 M CA 1.655 57.201 55.300 0.410 0.000 1.119 72 M CB -0.281 32.376 32.600 0.095 0.000 1.377 72 M HN 0.258 nan 8.290 nan 0.000 0.415 73 R N -0.142 120.460 120.500 0.169 0.000 2.081 73 R HA -0.125 4.220 4.340 0.007 0.000 0.235 73 R C 1.786 178.175 176.300 0.148 0.000 1.131 73 R CA 1.830 58.009 56.100 0.132 0.000 0.960 73 R CB -0.157 30.186 30.300 0.072 0.000 0.856 73 R HN 0.242 nan 8.270 nan 0.000 0.436 74 T N -0.289 114.354 114.554 0.150 0.000 2.985 74 T HA 0.082 4.436 4.350 0.007 0.000 0.266 74 T C 0.710 175.460 174.700 0.082 0.000 1.076 74 T CA 0.764 62.929 62.100 0.108 0.000 1.135 74 T CB 0.065 68.992 68.868 0.098 0.000 0.890 74 T HN 0.438 nan 8.240 nan 0.000 0.480 75 G N 0.770 109.628 108.800 0.097 0.000 2.441 75 G HA2 0.176 4.141 3.960 0.007 0.000 0.243 75 G HA3 0.176 4.141 3.960 0.007 0.000 0.243 75 G C 0.321 175.135 174.900 -0.143 0.000 1.281 75 G CA -0.353 44.661 45.100 -0.143 0.000 0.854 75 G HN 0.376 nan 8.290 nan 0.000 0.560 76 E N 0.854 120.950 120.200 -0.174 0.000 2.276 76 E HA 0.175 4.530 4.350 0.007 0.000 0.193 76 E C 1.247 177.776 176.600 -0.118 0.000 0.983 76 E CA 0.488 56.848 56.400 -0.067 0.000 0.861 76 E CB 0.589 30.296 29.700 0.012 0.000 0.817 76 E HN 0.553 nan 8.360 nan 0.000 0.485 77 G N 0.201 108.810 108.800 -0.318 0.000 2.696 77 G HA2 0.536 4.500 3.960 0.007 0.000 0.295 77 G HA3 0.536 4.500 3.960 0.007 0.000 0.295 77 G C -1.572 173.021 174.900 -0.511 0.000 1.398 77 G CA -0.689 44.281 45.100 -0.217 0.000 0.920 77 G HN -0.056 nan 8.290 nan 0.000 0.492 78 F N 0.146 120.091 119.950 -0.009 0.000 2.540 78 F HA 0.520 5.051 4.527 0.006 0.000 0.317 78 F C 0.100 175.867 175.800 -0.054 0.000 1.104 78 F CA -0.840 57.153 58.000 -0.013 0.000 0.913 78 F CB 2.426 41.435 39.000 0.016 0.000 1.170 78 F HN 0.103 nan 8.300 nan 0.000 0.450 79 L N 3.296 124.536 121.223 0.028 0.000 2.257 79 L HA 0.366 4.710 4.340 0.007 0.000 0.290 79 L C -0.896 175.972 176.870 -0.004 0.000 1.044 79 L CA -0.456 54.342 54.840 -0.071 0.000 0.810 79 L CB 0.907 42.803 42.059 -0.271 0.000 1.193 79 L HN 0.680 nan 8.230 nan 0.000 0.425 80 C N 4.472 123.795 119.300 0.038 0.000 2.225 80 C HA 0.401 4.865 4.460 0.007 0.000 0.328 80 C C 0.537 175.560 174.990 0.056 0.000 1.187 80 C CA -0.755 58.290 59.018 0.044 0.000 1.665 80 C CB 0.178 27.984 27.740 0.111 0.000 2.253 80 C HN 0.429 nan 8.230 nan 0.000 0.497 81 V N 5.426 125.330 119.914 -0.017 0.000 2.427 81 V HA 0.639 4.764 4.120 0.007 0.000 0.286 81 V C -0.087 176.056 176.094 0.082 0.000 1.034 81 V CA -0.310 61.972 62.300 -0.030 0.000 0.893 81 V CB 0.896 32.664 31.823 -0.091 0.000 0.982 81 V HN 0.762 nan 8.190 nan 0.000 0.452 82 F N 2.304 122.303 119.950 0.082 0.000 2.654 82 F HA 0.999 5.530 4.527 0.006 0.000 0.334 82 F C -0.092 175.770 175.800 0.103 0.000 1.078 82 F CA -1.479 56.592 58.000 0.119 0.000 0.986 82 F CB 1.558 40.703 39.000 0.242 0.000 1.362 82 F HN 0.549 nan 8.300 nan 0.000 0.498 83 A N 1.312 124.275 122.820 0.238 0.000 2.330 83 A HA 0.599 4.923 4.320 0.007 0.000 0.327 83 A C 0.373 178.107 177.584 0.251 0.000 1.155 83 A CA -0.570 51.525 52.037 0.095 0.000 0.803 83 A CB 0.471 19.531 19.000 0.100 0.000 1.208 83 A HN 1.054 nan 8.150 nan 0.000 0.477 84 I N 0.623 121.264 120.570 0.118 0.000 3.083 84 I HA -0.059 4.115 4.170 0.007 0.000 0.273 84 I C 1.005 177.199 176.117 0.128 0.000 1.297 84 I CA 1.323 62.736 61.300 0.189 0.000 1.452 84 I CB -0.554 37.500 38.000 0.090 0.000 1.078 84 I HN 0.544 nan 8.210 nan 0.000 0.484 85 N N 1.015 119.780 118.700 0.108 0.000 2.238 85 N HA 0.069 4.814 4.740 0.007 0.000 0.222 85 N C -0.406 175.162 175.510 0.097 0.000 1.133 85 N CA -0.120 52.978 53.050 0.080 0.000 0.854 85 N CB -0.419 38.103 38.487 0.058 0.000 1.041 85 N HN 0.545 nan 8.380 nan 0.000 0.510 86 N N -0.606 118.180 118.700 0.143 0.000 2.607 86 N HA 0.228 4.972 4.740 0.007 0.000 0.271 86 N C 0.044 175.658 175.510 0.174 0.000 1.142 86 N CA -0.216 52.919 53.050 0.142 0.000 0.810 86 N CB 1.149 39.723 38.487 0.145 0.000 1.306 86 N HN -0.163 nan 8.380 nan 0.000 0.536 87 T N 1.440 116.071 114.554 0.128 0.000 2.720 87 T HA -0.180 4.175 4.350 0.007 0.000 0.268 87 T C 1.619 176.411 174.700 0.153 0.000 1.037 87 T CA 1.191 63.372 62.100 0.136 0.000 1.144 87 T CB -0.067 68.851 68.868 0.084 0.000 0.864 87 T HN 0.470 nan 8.240 nan 0.000 0.444 88 K N 0.991 121.460 120.400 0.115 0.000 2.103 88 K HA -0.143 4.182 4.320 0.007 0.000 0.207 88 K C 2.577 179.254 176.600 0.129 0.000 1.048 88 K CA 1.658 58.001 56.287 0.094 0.000 0.930 88 K CB -0.179 32.368 32.500 0.078 0.000 0.716 88 K HN 0.473 nan 8.250 nan 0.000 0.444 89 S N 0.008 115.819 115.700 0.184 0.000 2.402 89 S HA -0.157 4.318 4.470 0.007 0.000 0.229 89 S C 1.847 176.605 174.600 0.263 0.000 1.021 89 S CA 0.722 59.063 58.200 0.235 0.000 0.974 89 S CB -0.550 62.816 63.200 0.276 0.000 0.800 89 S HN 0.400 nan 8.310 nan 0.000 0.484 90 F N 2.793 122.759 119.950 0.025 0.000 2.146 90 F HA 0.096 4.627 4.527 0.007 0.000 0.298 90 F C 2.222 178.004 175.800 -0.030 0.000 1.096 90 F CA 1.451 59.295 58.000 -0.261 0.000 1.275 90 F CB -0.545 38.162 39.000 -0.488 0.000 1.008 90 F HN 0.222 nan 8.300 nan 0.000 0.480 91 E N -0.168 119.967 120.200 -0.108 0.000 2.077 91 E HA -0.223 4.131 4.350 0.007 0.000 0.193 91 E C 1.734 178.265 176.600 -0.115 0.000 0.989 91 E CA 1.323 57.582 56.400 -0.236 0.000 0.800 91 E CB -0.317 29.291 29.700 -0.153 0.000 0.746 91 E HN 0.376 nan 8.360 nan 0.000 0.452 92 D N 0.764 121.192 120.400 0.047 0.000 2.265 92 D HA -0.153 4.491 4.640 0.007 0.000 0.208 92 D C 1.779 178.271 176.300 0.320 0.000 0.977 92 D CA 0.543 54.641 54.000 0.163 0.000 0.871 92 D CB -0.101 40.863 40.800 0.274 0.000 0.925 92 D HN 0.137 nan 8.370 nan 0.000 0.485 93 I N 0.998 121.744 120.570 0.294 0.000 2.151 93 I HA -0.293 3.882 4.170 0.007 0.000 0.243 93 I C 2.009 178.298 176.117 0.288 0.000 1.080 93 I CA 1.495 62.969 61.300 0.289 0.000 1.339 93 I CB -1.079 36.965 38.000 0.073 0.000 1.039 93 I HN 0.166 nan 8.210 nan 0.000 0.409 94 H N 0.471 119.564 119.070 0.038 0.000 2.319 94 H HA -0.217 4.344 4.556 0.009 0.000 0.297 94 H C 2.234 177.553 175.328 -0.015 0.000 1.097 94 H CA 1.498 57.564 56.048 0.030 0.000 1.285 94 H CB -0.636 29.115 29.762 -0.018 0.000 1.368 94 H HN 0.284 nan 8.280 nan 0.000 0.495 95 Q N -0.383 119.474 119.800 0.095 0.000 2.124 95 Q HA -0.106 4.239 4.340 0.007 0.000 0.202 95 Q C 1.986 177.912 176.000 -0.124 0.000 0.977 95 Q CA 1.392 57.153 55.803 -0.070 0.000 0.850 95 Q CB -0.412 28.213 28.738 -0.188 0.000 0.901 95 Q HN 0.610 nan 8.270 nan 0.000 0.429 96 Y N -0.471 119.826 120.300 -0.004 0.000 2.200 96 Y HA -0.117 4.437 4.550 0.006 0.000 0.290 96 Y C 2.434 178.266 175.900 -0.114 0.000 1.137 96 Y CA 1.327 59.408 58.100 -0.031 0.000 1.163 96 Y CB -0.150 38.321 38.460 0.019 0.000 0.988 96 Y HN 0.029 nan 8.280 nan 0.000 0.518 97 R N 0.548 121.055 120.500 0.012 0.000 2.083 97 R HA -0.175 4.170 4.340 0.007 0.000 0.237 97 R C 1.988 178.172 176.300 -0.192 0.000 1.137 97 R CA 1.733 57.722 56.100 -0.184 0.000 0.951 97 R CB -0.041 30.015 30.300 -0.407 0.000 0.851 97 R HN 0.220 nan 8.270 nan 0.000 0.434 98 E N 0.410 120.527 120.200 -0.137 0.000 2.110 98 E HA -0.255 4.099 4.350 0.007 0.000 0.193 98 E C 1.845 178.375 176.600 -0.117 0.000 0.988 98 E CA 1.182 57.510 56.400 -0.119 0.000 0.804 98 E CB -0.197 29.455 29.700 -0.080 0.000 0.745 98 E HN 0.521 nan 8.360 nan 0.000 0.458 99 Q N 0.282 120.011 119.800 -0.119 0.000 2.079 99 Q HA -0.098 4.247 4.340 0.007 0.000 0.200 99 Q C 2.286 178.200 176.000 -0.142 0.000 0.974 99 Q CA 0.928 56.659 55.803 -0.120 0.000 0.840 99 Q CB -0.037 28.626 28.738 -0.126 0.000 0.898 99 Q HN 0.242 nan 8.270 nan 0.000 0.430 100 I N 0.519 120.969 120.570 -0.199 0.000 2.226 100 I HA -0.292 3.882 4.170 0.007 0.000 0.245 100 I C 2.232 178.222 176.117 -0.211 0.000 1.100 100 I CA 1.243 62.357 61.300 -0.310 0.000 1.374 100 I CB -0.183 37.459 38.000 -0.597 0.000 1.057 100 I HN 0.118 nan 8.210 nan 0.000 0.413 101 K N 0.219 120.514 120.400 -0.175 0.000 2.097 101 K HA -0.191 4.133 4.320 0.007 0.000 0.206 101 K C 2.307 178.860 176.600 -0.078 0.000 1.049 101 K CA 1.114 57.330 56.287 -0.118 0.000 0.933 101 K CB -0.188 32.244 32.500 -0.113 0.000 0.717 101 K HN 0.240 nan 8.250 nan 0.000 0.442 102 R N 1.038 121.489 120.500 -0.082 0.000 2.062 102 R HA -0.122 4.222 4.340 0.007 0.000 0.231 102 R C 2.337 178.608 176.300 -0.048 0.000 1.136 102 R CA 1.798 57.862 56.100 -0.059 0.000 0.948 102 R CB -0.188 30.073 30.300 -0.064 0.000 0.845 102 R HN 0.182 nan 8.270 nan 0.000 0.430 103 V N -1.339 118.541 119.914 -0.056 0.000 2.667 103 V HA -0.039 4.085 4.120 0.007 0.000 0.252 103 V C 1.408 177.498 176.094 -0.007 0.000 1.065 103 V CA 1.451 63.731 62.300 -0.033 0.000 1.083 103 V CB -0.391 31.410 31.823 -0.038 0.000 0.692 103 V HN 0.178 nan 8.190 nan 0.000 0.468 104 K N -0.247 120.147 120.400 -0.010 0.000 2.417 104 K HA 0.098 4.422 4.320 0.007 0.000 0.196 104 K C 0.034 176.648 176.600 0.024 0.000 1.023 104 K CA 0.439 56.740 56.287 0.025 0.000 1.122 104 K CB -0.051 32.474 32.500 0.041 0.000 0.850 104 K HN 0.388 nan 8.250 nan 0.000 0.521 105 D N 1.345 121.748 120.400 0.005 0.000 2.708 105 D HA -0.151 4.494 4.640 0.007 0.000 0.236 105 D C -0.819 175.491 176.300 0.017 0.000 1.146 105 D CA 1.144 55.149 54.000 0.008 0.000 0.662 105 D CB -1.093 39.716 40.800 0.015 0.000 1.059 105 D HN 0.193 nan 8.370 nan 0.000 0.428 106 S N -0.747 114.959 115.700 0.010 0.000 2.543 106 S HA 0.353 4.827 4.470 0.007 0.000 0.271 106 S C 0.102 174.706 174.600 0.006 0.000 1.148 106 S CA -0.719 57.498 58.200 0.028 0.000 0.914 106 S CB 1.604 64.843 63.200 0.066 0.000 1.096 106 S HN -0.113 nan 8.310 nan 0.000 0.471 107 D N 1.930 122.340 120.400 0.017 0.000 2.333 107 D HA 0.131 4.775 4.640 0.007 0.000 0.208 107 D C -0.387 175.923 176.300 0.017 0.000 0.984 107 D CA 0.718 54.719 54.000 0.001 0.000 0.873 107 D CB 0.097 40.903 40.800 0.009 0.000 0.935 107 D HN 0.742 nan 8.370 nan 0.000 0.521 108 D N 0.079 120.518 120.400 0.066 0.000 2.469 108 D HA 0.334 4.978 4.640 0.007 0.000 0.251 108 D C -0.609 175.755 176.300 0.106 0.000 1.173 108 D CA -0.774 53.284 54.000 0.096 0.000 0.882 108 D CB 1.583 42.475 40.800 0.152 0.000 1.129 108 D HN -0.300 nan 8.370 nan 0.000 0.549 109 V N 2.789 122.707 119.914 0.008 0.000 2.555 109 V HA 0.498 4.623 4.120 0.007 0.000 0.302 109 V C -2.158 173.909 176.094 -0.044 0.000 1.038 109 V CA -2.031 60.233 62.300 -0.059 0.000 0.887 109 V CB 2.018 33.839 31.823 -0.005 0.000 0.991 109 V HN 0.464 nan 8.190 nan 0.000 0.434 110 P HA 0.174 nan 4.420 nan 0.000 0.260 110 P C -0.625 176.736 177.300 0.101 0.000 1.185 110 P CA 0.577 63.667 63.100 -0.016 0.000 0.763 110 P CB 0.180 31.846 31.700 -0.057 0.000 0.776 111 M N 2.949 122.603 119.600 0.091 0.000 2.471 111 M HA 0.447 4.931 4.480 0.007 0.000 0.284 111 M C -1.937 174.417 176.300 0.089 0.000 1.203 111 M CA -0.811 54.561 55.300 0.121 0.000 0.915 111 M CB 2.149 34.813 32.600 0.107 0.000 1.734 111 M HN -0.090 nan 8.290 nan 0.000 0.485 112 V N 3.545 123.503 119.914 0.074 0.000 2.709 112 V HA 0.510 4.635 4.120 0.007 0.000 0.308 112 V C -1.184 174.969 176.094 0.098 0.000 1.062 112 V CA -0.834 61.503 62.300 0.062 0.000 0.901 112 V CB 1.990 33.800 31.823 -0.021 0.000 1.003 112 V HN 0.755 nan 8.190 nan 0.000 0.425 113 L N 5.985 127.317 121.223 0.181 0.000 2.260 113 L HA 0.601 4.946 4.340 0.007 0.000 0.289 113 L C -0.446 176.573 176.870 0.248 0.000 1.057 113 L CA 0.394 55.409 54.840 0.291 0.000 0.811 113 L CB 1.233 43.543 42.059 0.418 0.000 1.184 113 L HN 0.465 nan 8.230 nan 0.000 0.429 114 V N 4.643 124.618 119.914 0.102 0.000 2.448 114 V HA 0.623 4.748 4.120 0.007 0.000 0.295 114 V C 0.561 176.428 176.094 -0.379 0.000 1.025 114 V CA -0.465 61.751 62.300 -0.139 0.000 0.859 114 V CB 1.514 33.221 31.823 -0.195 0.000 0.988 114 V HN 0.871 nan 8.190 nan 0.000 0.431 115 G N 3.106 111.607 108.800 -0.499 0.000 2.655 115 G HA2 0.372 4.337 3.960 0.007 0.000 0.334 115 G HA3 0.372 4.337 3.960 0.007 0.000 0.334 115 G C -0.352 174.249 174.900 -0.498 0.000 1.099 115 G CA -0.351 44.222 45.100 -0.878 0.000 1.075 115 G HN 0.607 nan 8.290 nan 0.000 0.463 116 N N 1.248 119.680 118.700 -0.447 0.000 2.434 116 N HA 0.278 5.023 4.740 0.007 0.000 0.266 116 N C 0.738 176.159 175.510 -0.148 0.000 1.223 116 N CA -0.409 52.500 53.050 -0.235 0.000 0.972 116 N CB 0.465 38.851 38.487 -0.168 0.000 1.207 116 N HN 0.486 nan 8.380 nan 0.000 0.525 117 K N -0.533 119.808 120.400 -0.097 0.000 3.192 117 K HA -0.177 4.147 4.320 0.007 0.000 0.278 117 K C 0.776 177.336 176.600 -0.067 0.000 1.164 117 K CA 0.758 57.009 56.287 -0.060 0.000 0.816 117 K CB -2.674 29.817 32.500 -0.014 0.000 1.256 117 K HN 0.702 nan 8.250 nan 0.000 0.497 118 C N -0.620 118.625 119.300 -0.092 0.000 2.485 118 C HA -0.045 4.419 4.460 0.007 0.000 0.283 118 C C 1.982 176.932 174.990 -0.068 0.000 1.478 118 C CA 0.631 59.604 59.018 -0.076 0.000 1.741 118 C CB -0.619 27.064 27.740 -0.094 0.000 1.675 118 C HN 0.574 nan 8.230 nan 0.000 0.573 119 D N 1.028 121.379 120.400 -0.082 0.000 2.277 119 D HA -0.022 4.623 4.640 0.007 0.000 0.208 119 D C 0.786 177.053 176.300 -0.055 0.000 0.962 119 D CA 0.350 54.301 54.000 -0.081 0.000 0.865 119 D CB -0.225 40.502 40.800 -0.121 0.000 0.939 119 D HN 0.532 nan 8.370 nan 0.000 0.510 120 L N 0.749 121.949 121.223 -0.039 0.000 2.397 120 L HA 0.278 4.622 4.340 0.007 0.000 0.271 120 L C 1.511 178.375 176.870 -0.011 0.000 1.148 120 L CA -0.389 54.440 54.840 -0.018 0.000 0.825 120 L CB 1.548 43.607 42.059 -0.001 0.000 1.117 120 L HN -0.041 nan 8.230 nan 0.000 0.456 121 A N 2.875 125.691 122.820 -0.007 0.000 1.984 121 A HA 0.154 4.479 4.320 0.007 0.000 0.214 121 A C 1.587 179.172 177.584 0.002 0.000 1.173 121 A CA 0.740 52.774 52.037 -0.005 0.000 0.673 121 A CB -0.151 18.845 19.000 -0.006 0.000 0.830 121 A HN 0.764 nan 8.150 nan 0.000 0.453 122 A N 0.766 123.590 122.820 0.008 0.000 3.029 122 A HA 0.240 4.565 4.320 0.007 0.000 0.256 122 A C 0.751 178.345 177.584 0.017 0.000 1.913 122 A CA -0.110 51.935 52.037 0.013 0.000 1.493 122 A CB -1.110 nan 19.000 nan 0.000 0.918 122 A HN 0.495 nan 8.150 nan 0.000 0.616 123 R N 0.604 121.112 120.500 0.012 0.000 2.449 123 R HA 0.196 4.541 4.340 0.007 0.000 0.296 123 R C 1.058 177.365 176.300 0.012 0.000 1.047 123 R CA 1.003 57.112 56.100 0.016 0.000 1.018 123 R CB 0.408 30.713 30.300 0.009 0.000 0.962 123 R HN 0.470 nan 8.270 nan 0.000 0.428 124 T N -0.136 114.429 114.554 0.018 0.000 2.985 124 T HA 0.163 4.517 4.350 0.007 0.000 0.254 124 T C 0.237 174.918 174.700 -0.031 0.000 1.021 124 T CA -0.261 61.842 62.100 0.005 0.000 0.957 124 T CB 0.523 69.405 68.868 0.023 0.000 1.047 124 T HN 0.212 nan 8.240 nan 0.000 0.511 125 V N 2.985 122.869 119.914 -0.050 0.000 2.347 125 V HA 0.486 4.610 4.120 0.007 0.000 0.280 125 V C -0.011 175.989 176.094 -0.157 0.000 1.021 125 V CA -1.114 61.071 62.300 -0.193 0.000 0.847 125 V CB 1.043 32.684 31.823 -0.303 0.000 0.990 125 V HN 0.523 nan 8.190 nan 0.000 0.444 126 E N 3.902 124.000 120.200 -0.171 0.000 2.392 126 E HA 0.130 4.485 4.350 0.007 0.000 0.264 126 E C 1.087 177.609 176.600 -0.129 0.000 1.024 126 E CA 0.340 56.674 56.400 -0.110 0.000 0.903 126 E CB 1.323 30.969 29.700 -0.090 0.000 0.963 126 E HN 0.553 nan 8.360 nan 0.000 0.432 127 S N 3.931 119.614 115.700 -0.030 0.000 2.374 127 S HA -0.217 4.257 4.470 0.007 0.000 0.227 127 S C 1.690 176.245 174.600 -0.076 0.000 1.037 127 S CA 1.401 59.620 58.200 0.032 0.000 1.024 127 S CB -0.277 62.999 63.200 0.127 0.000 0.861 127 S HN 0.594 nan 8.310 nan 0.000 0.456 128 R N 0.887 121.349 120.500 -0.064 0.000 2.091 128 R HA -0.155 4.190 4.340 0.007 0.000 0.238 128 R C 2.520 178.744 176.300 -0.126 0.000 1.136 128 R CA 1.602 57.658 56.100 -0.073 0.000 0.959 128 R CB -0.228 30.044 30.300 -0.047 0.000 0.856 128 R HN 0.538 nan 8.270 nan 0.000 0.437 129 Q N -0.739 118.961 119.800 -0.167 0.000 2.050 129 Q HA -0.131 4.213 4.340 0.007 0.000 0.202 129 Q C 2.129 178.008 176.000 -0.202 0.000 0.980 129 Q CA 1.707 57.407 55.803 -0.170 0.000 0.840 129 Q CB -0.139 28.451 28.738 -0.247 0.000 0.898 129 Q HN 0.372 nan 8.270 nan 0.000 0.424 130 A N 0.712 123.285 122.820 -0.412 0.000 1.898 130 A HA -0.255 4.069 4.320 0.007 0.000 0.216 130 A C 2.067 179.317 177.584 -0.557 0.000 1.181 130 A CA 1.644 53.379 52.037 -0.503 0.000 0.620 130 A CB -0.502 17.973 19.000 -0.875 0.000 0.819 130 A HN 0.258 nan 8.150 nan 0.000 0.442 131 Q N 0.354 119.861 119.800 -0.489 0.000 2.084 131 Q HA -0.174 4.171 4.340 0.007 0.000 0.202 131 Q C 1.366 177.277 176.000 -0.149 0.000 0.978 131 Q CA 2.118 57.779 55.803 -0.236 0.000 0.844 131 Q CB -0.382 28.318 28.738 -0.063 0.000 0.898 131 Q HN 0.602 nan 8.270 nan 0.000 0.426 132 D N -0.264 120.055 120.400 -0.136 0.000 2.104 132 D HA -0.171 4.474 4.640 0.007 0.000 0.194 132 D C 1.828 178.027 176.300 -0.169 0.000 0.994 132 D CA 1.134 55.068 54.000 -0.111 0.000 0.830 132 D CB -0.336 40.415 40.800 -0.082 0.000 0.959 132 D HN 0.270 nan 8.370 nan 0.000 0.452 133 L N 0.944 122.035 121.223 -0.220 0.000 1.989 133 L HA -0.155 4.189 4.340 0.007 0.000 0.211 133 L C 2.199 178.730 176.870 -0.566 0.000 1.071 133 L CA 2.081 56.660 54.840 -0.436 0.000 0.749 133 L CB -0.798 41.005 42.059 -0.426 0.000 0.890 133 L HN 0.000 nan 8.230 nan 0.000 0.431 134 A N -0.620 122.007 122.820 -0.321 0.000 1.908 134 A HA -0.289 4.036 4.320 0.007 0.000 0.218 134 A C 2.420 179.963 177.584 -0.069 0.000 1.181 134 A CA 1.994 53.947 52.037 -0.140 0.000 0.627 134 A CB -0.673 18.343 19.000 0.027 0.000 0.818 134 A HN 0.466 nan 8.150 nan 0.000 0.445 135 R N 1.012 121.467 120.500 -0.074 0.000 2.081 135 R HA -0.117 4.228 4.340 0.007 0.000 0.235 135 R C 2.455 178.741 176.300 -0.022 0.000 1.131 135 R CA 2.315 58.401 56.100 -0.024 0.000 0.960 135 R CB -1.018 29.266 30.300 -0.026 0.000 0.856 135 R HN 0.615 nan 8.270 nan 0.000 0.436 136 S N -0.891 114.756 115.700 -0.088 0.000 2.419 136 S HA -0.131 4.343 4.470 0.007 0.000 0.233 136 S C 1.531 176.196 174.600 0.108 0.000 1.016 136 S CA 0.885 59.064 58.200 -0.034 0.000 0.974 136 S CB -0.457 62.683 63.200 -0.101 0.000 0.786 136 S HN 0.370 nan 8.310 nan 0.000 0.492 137 Y N 1.831 122.118 120.300 -0.022 0.000 2.523 137 Y HA 0.379 4.932 4.550 0.004 0.000 0.279 137 Y C 2.055 177.960 175.900 0.008 0.000 1.139 137 Y CA -0.903 57.187 58.100 -0.016 0.000 1.296 137 Y CB -0.955 37.489 38.460 -0.025 0.000 1.045 137 Y HN 0.429 nan 8.280 nan 0.000 0.538 138 G N 1.512 110.410 108.800 0.163 0.000 2.198 138 G HA2 -0.268 3.697 3.960 0.007 0.000 0.257 138 G HA3 -0.268 3.697 3.960 0.007 0.000 0.257 138 G C 0.120 175.092 174.900 0.120 0.000 1.042 138 G CA 0.529 45.696 45.100 0.112 0.000 0.791 138 G HN 0.484 nan 8.290 nan 0.000 0.502 139 I N -3.482 117.175 120.570 0.144 0.000 2.892 139 I HA 0.817 4.992 4.170 0.007 0.000 0.306 139 I C -2.434 173.760 176.117 0.130 0.000 1.078 139 I CA -3.434 57.948 61.300 0.136 0.000 1.032 139 I CB 1.885 39.986 38.000 0.167 0.000 1.229 139 I HN -0.123 nan 8.210 nan 0.000 0.435 140 P HA 0.082 nan 4.420 nan 0.000 0.269 140 P C -1.618 175.794 177.300 0.186 0.000 1.215 140 P CA 0.329 63.499 63.100 0.117 0.000 0.780 140 P CB 0.154 31.895 31.700 0.068 0.000 0.898 141 Y N 2.811 123.135 120.300 0.040 0.000 2.341 141 Y HA 0.625 5.179 4.550 0.006 0.000 0.338 141 Y C -1.031 174.876 175.900 0.013 0.000 0.965 141 Y CA -1.064 57.066 58.100 0.049 0.000 1.108 141 Y CB 0.797 39.296 38.460 0.065 0.000 1.180 141 Y HN 0.219 nan 8.280 nan 0.000 0.458 142 I N 5.915 126.197 120.570 -0.480 0.000 2.533 142 I HA 0.303 4.478 4.170 0.007 0.000 0.290 142 I C -0.772 174.921 176.117 -0.707 0.000 1.056 142 I CA -0.865 60.129 61.300 -0.510 0.000 1.057 142 I CB 2.142 39.990 38.000 -0.254 0.000 1.240 142 I HN 0.555 nan 8.210 nan 0.000 0.423 143 E N 4.206 124.038 120.200 -0.614 0.000 2.249 143 E HA 0.461 4.815 4.350 0.007 0.000 0.280 143 E C -0.594 175.839 176.600 -0.278 0.000 1.016 143 E CA -0.369 55.765 56.400 -0.443 0.000 0.830 143 E CB 1.998 31.512 29.700 -0.311 0.000 1.081 143 E HN 0.649 nan 8.360 nan 0.000 0.395 144 T N -1.130 113.281 114.554 -0.238 0.000 2.901 144 T HA 0.521 4.876 4.350 0.007 0.000 0.293 144 T C -0.497 174.114 174.700 -0.148 0.000 1.084 144 T CA -0.931 61.064 62.100 -0.176 0.000 1.008 144 T CB 1.835 70.605 68.868 -0.162 0.000 1.170 144 T HN 0.219 nan 8.240 nan 0.000 0.509 145 S N -0.307 115.315 115.700 -0.129 0.000 2.779 145 S HA 0.595 5.069 4.470 0.007 0.000 0.293 145 S C 1.040 175.563 174.600 -0.129 0.000 1.150 145 S CA -0.193 57.926 58.200 -0.135 0.000 1.057 145 S CB 0.713 63.820 63.200 -0.154 0.000 1.021 145 S HN 1.136 nan 8.310 nan 0.000 0.485 146 A N 4.777 127.545 122.820 -0.086 0.000 2.067 146 A HA 0.028 4.352 4.320 0.007 0.000 0.219 146 A C 1.938 179.406 177.584 -0.193 0.000 1.158 146 A CA 1.444 53.468 52.037 -0.021 0.000 0.661 146 A CB -0.347 18.739 19.000 0.143 0.000 0.801 146 A HN 0.816 nan 8.150 nan 0.000 0.452 147 K N -0.194 119.860 120.400 -0.578 0.000 2.031 147 K HA -0.118 4.207 4.320 0.007 0.000 0.205 147 K C 1.850 178.131 176.600 -0.532 0.000 1.049 147 K CA 1.894 57.475 56.287 -1.177 0.000 0.939 147 K CB -0.175 31.680 32.500 -1.075 0.000 0.717 147 K HN 0.544 nan 8.250 nan 0.000 0.438 148 T N -2.828 111.537 114.554 -0.314 0.000 3.069 148 T HA 0.213 4.567 4.350 0.007 0.000 0.252 148 T C 0.813 175.433 174.700 -0.133 0.000 1.053 148 T CA 0.007 61.992 62.100 -0.191 0.000 0.964 148 T CB 0.195 68.970 68.868 -0.154 0.000 1.005 148 T HN 0.396 nan 8.240 nan 0.000 0.532 149 R N -0.377 120.046 120.500 -0.130 0.000 3.840 149 R HA -0.174 4.170 4.340 0.007 0.000 0.464 149 R C 0.006 176.249 176.300 -0.095 0.000 0.986 149 R CA 0.922 56.966 56.100 -0.093 0.000 1.305 149 R CB -1.746 28.509 30.300 -0.075 0.000 1.950 149 R HN 0.598 nan 8.270 nan 0.000 0.526 150 Q N 0.398 120.136 119.800 -0.104 0.000 2.262 150 Q HA 0.182 4.527 4.340 0.007 0.000 0.298 150 Q C 1.211 177.146 176.000 -0.107 0.000 1.083 150 Q CA 1.888 57.630 55.803 -0.101 0.000 0.962 150 Q CB 0.346 29.022 28.738 -0.104 0.000 1.104 150 Q HN 0.414 nan 8.270 nan 0.000 0.376 151 G N 2.419 111.155 108.800 -0.106 0.000 2.189 151 G HA2 -0.321 3.643 3.960 0.007 0.000 0.267 151 G HA3 -0.321 3.643 3.960 0.007 0.000 0.267 151 G C 0.681 175.517 174.900 -0.106 0.000 0.975 151 G CA 0.403 45.432 45.100 -0.118 0.000 0.644 151 G HN 0.593 nan 8.290 nan 0.000 0.537 152 V N 0.404 120.270 119.914 -0.080 0.000 2.244 152 V HA -0.142 3.982 4.120 0.007 0.000 0.244 152 V C 2.557 178.657 176.094 0.011 0.000 1.042 152 V CA 2.847 65.146 62.300 -0.003 0.000 1.006 152 V CB -0.642 31.181 31.823 -0.000 0.000 0.641 152 V HN 0.593 nan 8.190 nan 0.000 0.446 153 E N -0.136 119.963 120.200 -0.168 0.000 2.097 153 E HA -0.304 4.050 4.350 0.007 0.000 0.196 153 E C 2.065 178.406 176.600 -0.431 0.000 1.000 153 E CA 1.606 57.727 56.400 -0.465 0.000 0.804 153 E CB -0.259 29.093 29.700 -0.580 0.000 0.740 153 E HN 0.548 nan 8.360 nan 0.000 0.454 154 D N 0.088 120.355 120.400 -0.222 0.000 2.104 154 D HA -0.155 4.490 4.640 0.007 0.000 0.194 154 D C 1.906 178.157 176.300 -0.080 0.000 0.994 154 D CA 1.484 55.412 54.000 -0.121 0.000 0.830 154 D CB -0.130 40.609 40.800 -0.102 0.000 0.959 154 D HN 0.163 nan 8.370 nan 0.000 0.452 155 A N -0.556 122.201 122.820 -0.105 0.000 1.877 155 A HA -0.136 4.188 4.320 0.007 0.000 0.216 155 A C 2.275 179.761 177.584 -0.165 0.000 1.186 155 A CA 1.118 53.056 52.037 -0.166 0.000 0.620 155 A CB -1.047 17.790 19.000 -0.272 0.000 0.822 155 A HN 0.266 nan 8.150 nan 0.000 0.443 156 F N -1.729 118.164 119.950 -0.094 0.000 2.128 156 F HA -0.090 4.442 4.527 0.008 0.000 0.295 156 F C 2.305 178.173 175.800 0.114 0.000 1.100 156 F CA 1.295 59.286 58.000 -0.015 0.000 1.260 156 F CB -0.488 38.492 39.000 -0.033 0.000 1.009 156 F HN 0.239 nan 8.300 nan 0.000 0.476 157 Y N 0.126 120.482 120.300 0.092 0.000 2.293 157 Y HA -0.134 4.420 4.550 0.007 0.000 0.291 157 Y C 2.654 178.529 175.900 -0.040 0.000 1.137 157 Y CA 1.004 59.103 58.100 -0.002 0.000 1.202 157 Y CB -1.911 36.546 38.460 -0.006 0.000 0.990 157 Y HN 0.016 nan 8.280 nan 0.000 0.537 158 T N 0.814 115.439 114.554 0.119 0.000 2.788 158 T HA -0.168 4.187 4.350 0.007 0.000 0.268 158 T C 2.081 176.787 174.700 0.010 0.000 1.044 158 T CA 1.229 63.354 62.100 0.042 0.000 1.139 158 T CB -0.598 68.275 68.868 0.009 0.000 0.867 158 T HN 0.155 nan 8.240 nan 0.000 0.454 159 L N 1.355 122.575 121.223 -0.005 0.000 2.017 159 L HA -0.008 4.337 4.340 0.007 0.000 0.208 159 L C 2.456 179.290 176.870 -0.060 0.000 1.073 159 L CA 1.432 56.254 54.840 -0.030 0.000 0.745 159 L CB -0.865 41.159 42.059 -0.060 0.000 0.894 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 V N 0.166 120.020 119.914 -0.100 0.000 2.282 160 V HA -0.337 3.787 4.120 0.007 0.000 0.249 160 V C 2.752 178.696 176.094 -0.250 0.000 1.057 160 V CA 2.219 64.323 62.300 -0.327 0.000 1.032 160 V CB -0.689 30.859 31.823 -0.459 0.000 0.645 160 V HN 0.479 nan 8.190 nan 0.000 0.447 161 R N -0.477 119.950 120.500 -0.122 0.000 2.120 161 R HA -0.134 4.210 4.340 0.007 0.000 0.234 161 R C 2.274 178.567 176.300 -0.011 0.000 1.123 161 R CA 1.130 57.195 56.100 -0.058 0.000 0.975 161 R CB -0.280 30.008 30.300 -0.020 0.000 0.866 161 R HN 0.537 nan 8.270 nan 0.000 0.446 162 E N 0.820 121.019 120.200 -0.002 0.000 2.106 162 E HA -0.144 4.210 4.350 0.007 0.000 0.192 162 E C 2.056 178.689 176.600 0.056 0.000 0.984 162 E CA 0.978 57.399 56.400 0.034 0.000 0.806 162 E CB -0.094 29.625 29.700 0.032 0.000 0.750 162 E HN 0.391 nan 8.360 nan 0.000 0.458 163 I N 0.490 121.077 120.570 0.030 0.000 2.179 163 I HA -0.257 3.918 4.170 0.007 0.000 0.242 163 I C 2.548 178.755 176.117 0.150 0.000 1.088 163 I CA 0.934 62.288 61.300 0.091 0.000 1.357 163 I CB -0.233 37.833 38.000 0.111 0.000 1.051 163 I HN -0.024 nan 8.210 nan 0.000 0.409 164 R N 0.399 120.967 120.500 0.113 0.000 2.154 164 R HA -0.220 4.125 4.340 0.007 0.000 0.248 164 R C 1.905 178.268 176.300 0.105 0.000 1.155 164 R CA 1.406 57.580 56.100 0.123 0.000 0.979 164 R CB -0.178 30.159 30.300 0.062 0.000 0.869 164 R HN 0.449 nan 8.270 nan 0.000 0.452 165 Q N -0.927 118.934 119.800 0.100 0.000 2.246 165 Q HA 0.034 4.378 4.340 0.007 0.000 0.202 165 Q C -0.072 176.006 176.000 0.131 0.000 0.883 165 Q CA -0.200 55.658 55.803 0.093 0.000 0.952 165 Q CB 0.439 29.221 28.738 0.074 0.000 1.078 165 Q HN 0.438 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.102 119.070 0.054 0.000 2.539 166 H HA 0.000 4.562 4.556 0.011 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.801 29.762 0.065 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496