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 1vlz_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKELKFLVVD DFSTMRRIVR NLLKELGFNN VEEAEDGVDA LNKLQAGGYG DATA SEQUENCE FVISDWNMPN MDGLELLKTI RADGAMSALP VLMVIAEAKK ENIIAAAQAG DATA SEQUENCE ASGYVVKPFT AATLEEKLNK IFEKLGM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.360 176.300 0.099 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.800 40.800 0.000 0.000 0.688 4 K N -0.044 120.389 120.400 0.055 0.000 2.555 4 K HA 0.024 4.344 4.320 -0.001 0.000 0.193 4 K C 0.760 177.477 176.600 0.195 0.000 1.032 4 K CA 0.582 56.896 56.287 0.046 0.000 1.004 4 K CB 0.435 32.813 32.500 -0.204 0.000 0.804 4 K HN 0.552 nan 8.250 nan 0.000 0.496 5 E N 0.344 120.635 120.200 0.152 0.000 2.481 5 E HA 0.015 4.365 4.350 -0.001 0.000 0.198 5 E C 0.203 176.886 176.600 0.138 0.000 1.027 5 E CA -0.295 56.181 56.400 0.126 0.000 0.900 5 E CB 0.008 29.739 29.700 0.053 0.000 0.993 5 E HN 0.077 nan 8.360 nan 0.000 0.482 6 L N 2.228 123.555 121.223 0.173 0.000 2.559 6 L HA -0.007 4.333 4.340 -0.001 0.000 0.274 6 L C 0.312 177.224 176.870 0.070 0.000 1.205 6 L CA 0.585 55.458 54.840 0.054 0.000 0.907 6 L CB 0.354 42.408 42.059 -0.007 0.000 1.153 6 L HN -0.215 nan 8.230 nan 0.000 0.490 7 K N 5.096 125.487 120.400 -0.014 0.000 2.248 7 K HA 0.305 4.625 4.320 -0.001 0.000 0.281 7 K C -1.208 175.437 176.600 0.075 0.000 1.054 7 K CA -0.503 55.825 56.287 0.069 0.000 0.903 7 K CB 0.410 32.862 32.500 -0.081 0.000 1.077 7 K HN 0.423 nan 8.250 nan 0.000 0.474 8 F N 3.622 123.679 119.950 0.178 0.000 2.379 8 F HA 0.380 4.907 4.527 -0.000 0.000 0.332 8 F C 0.022 176.004 175.800 0.303 0.000 1.096 8 F CA -1.024 57.109 58.000 0.222 0.000 1.105 8 F CB 0.949 39.995 39.000 0.076 0.000 1.189 8 F HN 0.346 nan 8.300 nan 0.000 0.515 9 L N 2.970 124.443 121.223 0.416 0.000 2.349 9 L HA 0.671 5.011 4.340 -0.001 0.000 0.278 9 L C -1.326 175.656 176.870 0.186 0.000 0.996 9 L CA -0.447 54.512 54.840 0.199 0.000 0.825 9 L CB 1.431 43.385 42.059 -0.175 0.000 1.243 9 L HN 0.357 nan 8.230 nan 0.000 0.412 10 V N 6.108 126.115 119.914 0.156 0.000 2.350 10 V HA 0.503 4.623 4.120 -0.001 0.000 0.276 10 V C -0.449 175.697 176.094 0.087 0.000 1.028 10 V CA -0.503 61.875 62.300 0.130 0.000 0.860 10 V CB 1.581 33.471 31.823 0.111 0.000 0.990 10 V HN 0.536 nan 8.190 nan 0.000 0.453 11 V N 4.111 124.078 119.914 0.088 0.000 2.444 11 V HA 0.727 4.847 4.120 -0.001 0.000 0.294 11 V C -0.662 175.484 176.094 0.087 0.000 1.022 11 V CA -0.399 61.941 62.300 0.066 0.000 0.850 11 V CB 1.720 33.568 31.823 0.041 0.000 0.992 11 V HN 0.899 nan 8.190 nan 0.000 0.426 12 D N 2.367 122.817 120.400 0.083 0.000 2.722 12 D HA 0.129 4.768 4.640 -0.001 0.000 0.231 12 D C -0.244 176.120 176.300 0.106 0.000 1.218 12 D CA -0.283 53.782 54.000 0.109 0.000 0.753 12 D CB 2.454 43.332 40.800 0.131 0.000 1.471 12 D HN 0.645 nan 8.370 nan 0.000 0.455 13 D N 0.935 121.410 120.400 0.125 0.000 2.349 13 D HA -0.044 4.596 4.640 -0.001 0.000 0.224 13 D C 0.540 176.968 176.300 0.212 0.000 1.029 13 D CA -0.075 53.999 54.000 0.124 0.000 0.879 13 D CB 0.024 40.877 40.800 0.089 0.000 0.906 13 D HN 0.094 nan 8.370 nan 0.000 0.528 14 F N 2.847 122.813 119.950 0.027 0.000 2.313 14 F HA 0.282 4.809 4.527 -0.001 0.000 0.369 14 F C 1.533 177.344 175.800 0.019 0.000 1.109 14 F CA -1.907 56.106 58.000 0.021 0.000 1.132 14 F CB 1.062 40.075 39.000 0.022 0.000 1.291 14 F HN -0.120 nan 8.300 nan 0.000 0.496 15 S N 2.224 117.915 115.700 -0.014 0.000 2.387 15 S HA -0.228 4.242 4.470 -0.001 0.000 0.230 15 S C 1.730 176.134 174.600 -0.327 0.000 1.035 15 S CA 2.065 60.187 58.200 -0.130 0.000 1.014 15 S CB -0.796 62.373 63.200 -0.051 0.000 0.836 15 S HN 0.668 nan 8.310 nan 0.000 0.466 16 T N 1.843 115.980 114.554 -0.695 0.000 2.746 16 T HA -0.019 4.331 4.350 -0.001 0.000 0.267 16 T C 1.702 176.035 174.700 -0.611 0.000 1.039 16 T CA 1.719 63.388 62.100 -0.718 0.000 1.142 16 T CB -0.433 67.948 68.868 -0.813 0.000 0.866 16 T HN 0.480 nan 8.240 nan 0.000 0.444 17 M N 1.260 120.410 119.600 -0.750 0.000 2.229 17 M HA 0.036 4.516 4.480 -0.001 0.000 0.264 17 M C 2.037 178.247 176.300 -0.149 0.000 1.063 17 M CA 1.407 56.538 55.300 -0.282 0.000 1.114 17 M CB -0.257 32.326 32.600 -0.030 0.000 1.387 17 M HN 0.019 nan 8.290 nan 0.000 0.420 18 R N -0.805 119.616 120.500 -0.132 0.000 2.092 18 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 18 R C 2.295 178.558 176.300 -0.062 0.000 1.119 18 R CA 1.583 57.652 56.100 -0.053 0.000 0.970 18 R CB -0.401 29.886 30.300 -0.023 0.000 0.864 18 R HN 0.401 nan 8.270 nan 0.000 0.440 19 R N 0.521 120.957 120.500 -0.106 0.000 2.073 19 R HA 0.008 4.347 4.340 -0.001 0.000 0.229 19 R C 2.312 178.561 176.300 -0.084 0.000 1.120 19 R CA 1.079 57.127 56.100 -0.087 0.000 0.967 19 R CB -0.244 29.995 30.300 -0.101 0.000 0.862 19 R HN 0.177 nan 8.270 nan 0.000 0.436 20 I N 0.139 120.640 120.570 -0.116 0.000 2.099 20 I HA -0.314 3.856 4.170 -0.001 0.000 0.239 20 I C 2.137 178.205 176.117 -0.083 0.000 1.066 20 I CA 1.440 62.670 61.300 -0.116 0.000 1.324 20 I CB -0.385 37.516 38.000 -0.165 0.000 1.037 20 I HN 0.000 nan 8.210 nan 0.000 0.401 21 V N 0.952 120.833 119.914 -0.056 0.000 2.332 21 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 21 V C 2.621 178.710 176.094 -0.009 0.000 1.055 21 V CA 2.076 64.388 62.300 0.020 0.000 1.038 21 V CB -0.966 30.912 31.823 0.091 0.000 0.651 21 V HN 0.461 nan 8.190 nan 0.000 0.450 22 R N 0.312 120.798 120.500 -0.024 0.000 2.096 22 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 22 R C 2.077 178.356 176.300 -0.034 0.000 1.127 22 R CA 1.732 57.813 56.100 -0.031 0.000 0.968 22 R CB -0.321 29.971 30.300 -0.013 0.000 0.861 22 R HN 0.600 nan 8.270 nan 0.000 0.440 23 N N 0.606 119.286 118.700 -0.033 0.000 2.216 23 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 23 N C 1.969 177.467 175.510 -0.020 0.000 1.017 23 N CA 0.969 54.002 53.050 -0.029 0.000 0.861 23 N CB -0.016 38.449 38.487 -0.036 0.000 0.986 23 N HN 0.251 nan 8.380 nan 0.000 0.428 24 L N 1.042 122.258 121.223 -0.012 0.000 2.056 24 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 24 L C 2.388 179.268 176.870 0.016 0.000 1.078 24 L CA 0.717 55.569 54.840 0.020 0.000 0.749 24 L CB -0.435 41.668 42.059 0.074 0.000 0.901 24 L HN 0.114 nan 8.230 nan 0.000 0.433 25 L N 0.350 121.556 121.223 -0.029 0.000 1.994 25 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 25 L C 3.302 180.192 176.870 0.034 0.000 1.071 25 L CA 1.970 56.776 54.840 -0.058 0.000 0.745 25 L CB -0.926 40.968 42.059 -0.275 0.000 0.892 25 L HN 0.253 nan 8.230 nan 0.000 0.431 26 K N 0.259 120.657 120.400 -0.003 0.000 2.044 26 K HA -0.284 4.035 4.320 -0.001 0.000 0.210 26 K C 1.891 178.480 176.600 -0.018 0.000 1.049 26 K CA 2.068 58.352 56.287 -0.005 0.000 0.927 26 K CB -1.073 31.420 32.500 -0.011 0.000 0.713 26 K HN 0.327 nan 8.250 nan 0.000 0.443 27 E N 0.172 120.367 120.200 -0.009 0.000 2.267 27 E HA -0.052 4.298 4.350 -0.001 0.000 0.197 27 E C 1.625 178.217 176.600 -0.014 0.000 0.998 27 E CA 0.977 57.370 56.400 -0.011 0.000 0.830 27 E CB -0.217 29.483 29.700 0.000 0.000 0.751 27 E HN 0.614 nan 8.360 nan 0.000 0.491 28 L N -2.027 119.201 121.223 0.007 0.000 2.567 28 L HA 0.303 4.643 4.340 -0.001 0.000 0.225 28 L C 1.474 178.211 176.870 -0.223 0.000 1.119 28 L CA 0.402 55.241 54.840 -0.002 0.000 0.871 28 L CB 0.233 42.398 42.059 0.177 0.000 1.036 28 L HN 0.382 nan 8.230 nan 0.000 0.459 29 G N -0.236 108.425 108.800 -0.232 0.000 2.184 29 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.206 29 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.206 29 G C -0.003 174.653 174.900 -0.408 0.000 0.995 29 G CA -0.624 44.265 45.100 -0.351 0.000 0.651 29 G HN 0.136 nan 8.290 nan 0.000 0.511 30 F N 1.783 121.704 119.950 -0.048 0.000 2.404 30 F HA 0.535 5.062 4.527 -0.000 0.000 0.358 30 F C 1.063 176.826 175.800 -0.061 0.000 1.120 30 F CA -0.908 57.065 58.000 -0.044 0.000 1.144 30 F CB 1.106 39.999 39.000 -0.178 0.000 1.133 30 F HN -0.095 nan 8.300 nan 0.000 0.495 31 N N 1.324 120.112 118.700 0.147 0.000 2.197 31 N HA -0.038 4.702 4.740 -0.001 0.000 0.201 31 N C -0.114 175.462 175.510 0.111 0.000 1.148 31 N CA 0.123 53.225 53.050 0.087 0.000 0.883 31 N CB 0.218 38.731 38.487 0.043 0.000 1.012 31 N HN 0.368 nan 8.380 nan 0.000 0.507 32 N N 1.586 120.395 118.700 0.181 0.000 2.801 32 N HA 0.170 4.910 4.740 -0.001 0.000 0.235 32 N C -1.458 174.200 175.510 0.246 0.000 1.069 32 N CA -0.030 53.124 53.050 0.174 0.000 0.946 32 N CB 0.232 38.817 38.487 0.164 0.000 1.212 32 N HN -0.266 nan 8.380 nan 0.000 0.509 33 V N 2.409 122.434 119.914 0.184 0.000 2.638 33 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 33 V C -0.157 176.048 176.094 0.184 0.000 1.052 33 V CA -0.870 61.556 62.300 0.209 0.000 0.885 33 V CB 2.064 33.949 31.823 0.104 0.000 0.999 33 V HN 0.398 nan 8.190 nan 0.000 0.424 34 E N 2.525 122.876 120.200 0.252 0.000 2.281 34 E HA 0.652 5.002 4.350 -0.001 0.000 0.262 34 E C -1.051 175.647 176.600 0.164 0.000 0.933 34 E CA -0.769 55.765 56.400 0.224 0.000 0.809 34 E CB 2.932 32.828 29.700 0.328 0.000 1.242 34 E HN 0.686 nan 8.360 nan 0.000 0.418 35 E N -0.085 120.184 120.200 0.113 0.000 2.256 35 E HA 0.678 5.028 4.350 -0.001 0.000 0.267 35 E C -1.298 175.331 176.600 0.048 0.000 0.892 35 E CA -0.875 55.569 56.400 0.072 0.000 0.775 35 E CB 2.230 31.962 29.700 0.054 0.000 1.207 35 E HN 0.482 nan 8.360 nan 0.000 0.420 36 A N 1.551 124.391 122.820 0.032 0.000 2.486 36 A HA 0.286 4.606 4.320 -0.001 0.000 0.300 36 A C 0.164 177.763 177.584 0.026 0.000 1.048 36 A CA -0.666 51.379 52.037 0.014 0.000 0.696 36 A CB 1.033 20.021 19.000 -0.020 0.000 1.278 36 A HN 0.831 nan 8.150 nan 0.000 0.405 37 E N 0.721 120.936 120.200 0.024 0.000 2.415 37 E HA 0.172 4.522 4.350 -0.001 0.000 0.197 37 E C -0.236 176.383 176.600 0.031 0.000 1.007 37 E CA 0.804 57.225 56.400 0.035 0.000 0.890 37 E CB 0.104 29.825 29.700 0.036 0.000 0.891 37 E HN 0.700 nan 8.360 nan 0.000 0.496 38 D N -1.679 118.730 120.400 0.015 0.000 2.713 38 D HA 0.154 4.794 4.640 -0.001 0.000 0.306 38 D C 0.882 177.176 176.300 -0.010 0.000 1.299 38 D CA -0.272 53.732 54.000 0.007 0.000 0.823 38 D CB 0.241 41.044 40.800 0.005 0.000 1.353 38 D HN -0.129 nan 8.370 nan 0.000 0.447 39 G N -0.579 108.208 108.800 -0.021 0.000 2.432 39 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 39 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 39 G C 1.285 176.164 174.900 -0.035 0.000 1.135 39 G CA 1.238 46.317 45.100 -0.035 0.000 0.767 39 G HN 0.292 nan 8.290 nan 0.000 0.550 40 V N 1.139 121.037 119.914 -0.026 0.000 2.270 40 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 40 V C 2.498 178.578 176.094 -0.022 0.000 1.043 40 V CA 2.279 64.566 62.300 -0.023 0.000 1.014 40 V CB -0.395 31.419 31.823 -0.016 0.000 0.645 40 V HN 0.443 nan 8.190 nan 0.000 0.447 41 D N 0.247 120.637 120.400 -0.017 0.000 2.117 41 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 41 D C 2.098 178.378 176.300 -0.034 0.000 0.987 41 D CA 1.560 55.551 54.000 -0.015 0.000 0.829 41 D CB -0.152 40.647 40.800 -0.003 0.000 0.961 41 D HN 0.350 nan 8.370 nan 0.000 0.460 42 A N 0.318 123.109 122.820 -0.048 0.000 1.865 42 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 42 A C 2.498 180.021 177.584 -0.102 0.000 1.191 42 A CA 1.348 53.331 52.037 -0.089 0.000 0.623 42 A CB -1.035 17.920 19.000 -0.076 0.000 0.826 42 A HN 0.383 nan 8.150 nan 0.000 0.444 43 L N -0.315 120.867 121.223 -0.068 0.000 2.042 43 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 43 L C 2.378 179.221 176.870 -0.045 0.000 1.076 43 L CA 1.287 56.092 54.840 -0.058 0.000 0.749 43 L CB -0.660 41.374 42.059 -0.041 0.000 0.893 43 L HN 0.404 nan 8.230 nan 0.000 0.432 44 N N 0.241 118.920 118.700 -0.034 0.000 2.094 44 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 44 N C 1.711 177.216 175.510 -0.009 0.000 1.023 44 N CA 1.332 54.374 53.050 -0.014 0.000 0.857 44 N CB -0.140 38.343 38.487 -0.006 0.000 1.013 44 N HN 0.378 nan 8.380 nan 0.000 0.426 45 K N 0.552 120.928 120.400 -0.040 0.000 2.076 45 K HA 0.058 4.378 4.320 -0.001 0.000 0.204 45 K C 2.201 178.780 176.600 -0.035 0.000 1.051 45 K CA 0.461 56.731 56.287 -0.028 0.000 0.949 45 K CB -0.267 32.162 32.500 -0.118 0.000 0.726 45 K HN 0.185 nan 8.250 nan 0.000 0.443 46 L N 1.487 122.620 121.223 -0.151 0.000 2.083 46 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 46 L C 2.629 179.522 176.870 0.038 0.000 1.083 46 L CA 1.285 56.076 54.840 -0.082 0.000 0.752 46 L CB -0.499 41.492 42.059 -0.114 0.000 0.899 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 Q N -0.049 119.761 119.800 0.017 0.000 2.061 47 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 47 Q C 2.393 178.426 176.000 0.055 0.000 0.984 47 Q CA 1.704 57.523 55.803 0.027 0.000 0.846 47 Q CB -0.328 28.419 28.738 0.014 0.000 0.902 47 Q HN 0.575 nan 8.270 nan 0.000 0.421 48 A N 0.558 123.425 122.820 0.078 0.000 2.178 48 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 48 A C 1.040 178.687 177.584 0.105 0.000 1.157 48 A CA 1.030 53.121 52.037 0.090 0.000 0.689 48 A CB -0.880 18.184 19.000 0.107 0.000 0.787 48 A HN 0.478 nan 8.150 nan 0.000 0.465 49 G N -3.138 105.749 108.800 0.146 0.000 2.781 49 G HA2 0.383 4.343 3.960 -0.001 0.000 0.683 49 G HA3 0.383 4.343 3.960 -0.001 0.000 0.683 49 G C 0.976 175.934 174.900 0.098 0.000 1.390 49 G CA 0.235 45.413 45.100 0.131 0.000 0.850 49 G HN 2.176 nan 8.290 nan 0.000 0.557 50 G N -1.293 107.536 108.800 0.048 0.000 2.198 50 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.257 50 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.257 50 G C 0.258 175.066 174.900 -0.153 0.000 1.042 50 G CA 1.228 46.292 45.100 -0.059 0.000 0.791 50 G HN 1.628 nan 8.290 nan 0.000 0.502 51 Y N -1.034 119.266 120.300 -0.000 0.000 2.403 51 Y HA 0.539 5.089 4.550 -0.001 0.000 0.323 51 Y C 1.554 177.435 175.900 -0.031 0.000 1.226 51 Y CA 0.399 58.497 58.100 -0.004 0.000 1.235 51 Y CB 1.958 40.424 38.460 0.009 0.000 1.248 51 Y HN 0.086 nan 8.280 nan 0.000 0.489 52 G N 0.467 109.308 108.800 0.068 0.000 3.104 52 G HA2 0.205 4.165 3.960 -0.001 0.000 0.237 52 G HA3 0.205 4.165 3.960 -0.001 0.000 0.237 52 G C -0.957 173.948 174.900 0.007 0.000 1.035 52 G CA 0.234 45.335 45.100 0.002 0.000 0.844 52 G HN 0.377 nan 8.290 nan 0.000 0.531 53 F N 0.016 119.835 119.950 -0.217 0.000 2.672 53 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 53 F C -1.323 174.426 175.800 -0.085 0.000 1.113 53 F CA -0.878 56.979 58.000 -0.239 0.000 0.996 53 F CB 2.028 40.676 39.000 -0.586 0.000 1.286 53 F HN -0.119 nan 8.300 nan 0.000 0.441 54 V N 5.623 125.632 119.914 0.159 0.000 2.604 54 V HA 0.558 4.678 4.120 -0.001 0.000 0.305 54 V C -0.451 175.820 176.094 0.294 0.000 1.043 54 V CA -0.692 61.711 62.300 0.170 0.000 0.888 54 V CB 1.990 33.822 31.823 0.015 0.000 0.995 54 V HN 0.527 nan 8.190 nan 0.000 0.429 55 I N 3.550 124.290 120.570 0.282 0.000 2.410 55 I HA 0.553 4.723 4.170 -0.001 0.000 0.286 55 I C -0.182 176.037 176.117 0.170 0.000 1.009 55 I CA -0.017 61.431 61.300 0.247 0.000 1.111 55 I CB 1.839 39.981 38.000 0.237 0.000 1.262 55 I HN 0.645 nan 8.210 nan 0.000 0.443 56 S N 4.259 120.051 115.700 0.154 0.000 2.536 56 S HA 0.388 4.858 4.470 -0.001 0.000 0.287 56 S C -0.986 173.718 174.600 0.173 0.000 1.101 56 S CA -0.666 57.614 58.200 0.134 0.000 0.950 56 S CB 1.910 65.163 63.200 0.088 0.000 1.056 56 S HN 0.639 nan 8.310 nan 0.000 0.481 57 D N 2.050 122.550 120.400 0.167 0.000 2.344 57 D HA 0.175 4.814 4.640 -0.001 0.000 0.244 57 D C 0.850 177.299 176.300 0.249 0.000 1.134 57 D CA -0.261 53.868 54.000 0.215 0.000 0.930 57 D CB 0.432 41.346 40.800 0.190 0.000 1.175 57 D HN 0.674 nan 8.370 nan 0.000 0.437 58 W N 1.703 123.041 121.300 0.063 0.000 2.443 58 W HA -0.024 4.636 4.660 -0.001 0.000 0.296 58 W C -0.348 176.190 176.519 0.031 0.000 1.202 58 W CA 0.458 57.829 57.345 0.042 0.000 1.312 58 W CB 0.107 29.590 29.460 0.038 0.000 1.120 58 W HN 0.407 nan 8.180 nan 0.000 0.536 59 N N 0.603 119.437 118.700 0.224 0.000 2.407 59 N HA 0.394 5.133 4.740 -0.001 0.000 0.277 59 N C -0.826 174.722 175.510 0.063 0.000 0.995 59 N CA -0.088 53.020 53.050 0.096 0.000 0.903 59 N CB 1.775 40.345 38.487 0.137 0.000 1.218 59 N HN -0.220 nan 8.380 nan 0.000 0.487 60 M N 1.143 120.751 119.600 0.014 0.000 2.520 60 M HA 0.509 4.989 4.480 -0.001 0.000 0.280 60 M C -2.759 173.537 176.300 -0.006 0.000 1.232 60 M CA -1.823 53.487 55.300 0.017 0.000 0.892 60 M CB 2.635 35.247 32.600 0.020 0.000 1.728 60 M HN 0.271 nan 8.290 nan 0.000 0.475 61 P HA 0.325 nan 4.420 nan 0.000 0.276 61 P C -0.486 176.806 177.300 -0.013 0.000 1.244 61 P CA 0.155 63.252 63.100 -0.006 0.000 0.801 61 P CB 0.763 32.464 31.700 0.002 0.000 1.006 62 N N -1.340 117.349 118.700 -0.018 0.000 1.710 62 N HA -0.215 4.524 4.740 -0.001 0.000 0.213 62 N C 0.206 175.697 175.510 -0.032 0.000 1.023 62 N CA 1.743 54.781 53.050 -0.021 0.000 4.075 62 N CB -1.120 37.358 38.487 -0.015 0.000 0.686 62 N HN 0.574 nan 8.380 nan 0.000 0.276 63 M N 1.961 121.538 119.600 -0.039 0.000 2.234 63 M HA 0.170 4.650 4.480 -0.001 0.000 0.267 63 M C -1.535 174.723 176.300 -0.070 0.000 1.022 63 M CA -0.565 54.701 55.300 -0.056 0.000 0.993 63 M CB 1.426 33.995 32.600 -0.051 0.000 1.836 63 M HN 0.233 nan 8.290 nan 0.000 0.479 64 D N 3.043 123.380 120.400 -0.106 0.000 2.433 64 D HA 0.387 5.026 4.640 -0.001 0.000 0.255 64 D C 1.135 177.325 176.300 -0.183 0.000 1.226 64 D CA 0.117 54.029 54.000 -0.147 0.000 1.015 64 D CB 0.461 41.143 40.800 -0.197 0.000 1.091 64 D HN 0.620 nan 8.370 nan 0.000 0.527 65 G N -0.719 107.943 108.800 -0.230 0.000 2.418 65 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 65 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 65 G C 1.356 176.078 174.900 -0.297 0.000 1.158 65 G CA 0.927 45.904 45.100 -0.204 0.000 0.771 65 G HN 0.418 nan 8.290 nan 0.000 0.545 66 L N 0.505 121.400 121.223 -0.547 0.000 2.056 66 L HA 0.088 4.428 4.340 -0.001 0.000 0.207 66 L C 2.706 179.429 176.870 -0.244 0.000 1.078 66 L CA 1.904 56.477 54.840 -0.446 0.000 0.749 66 L CB -0.454 41.206 42.059 -0.664 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 E N -0.852 119.218 120.200 -0.217 0.000 2.077 67 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 67 E C 2.062 178.599 176.600 -0.106 0.000 0.989 67 E CA 1.392 57.710 56.400 -0.137 0.000 0.800 67 E CB -0.311 29.318 29.700 -0.119 0.000 0.746 67 E HN 0.390 nan 8.360 nan 0.000 0.452 68 L N 0.943 122.100 121.223 -0.109 0.000 2.017 68 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 68 L C 2.187 179.015 176.870 -0.071 0.000 1.073 68 L CA 1.415 56.207 54.840 -0.080 0.000 0.745 68 L CB -0.574 41.442 42.059 -0.071 0.000 0.894 68 L HN 0.165 nan 8.230 nan 0.000 0.432 69 L N -0.246 120.930 121.223 -0.078 0.000 2.012 69 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 69 L C 2.444 179.281 176.870 -0.055 0.000 1.073 69 L CA 1.944 56.749 54.840 -0.059 0.000 0.748 69 L CB -0.748 41.282 42.059 -0.048 0.000 0.891 69 L HN 0.276 nan 8.230 nan 0.000 0.431 70 K N -1.223 119.138 120.400 -0.065 0.000 2.057 70 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 70 K C 1.901 178.473 176.600 -0.046 0.000 1.049 70 K CA 1.890 58.145 56.287 -0.053 0.000 0.931 70 K CB -0.469 31.996 32.500 -0.059 0.000 0.714 70 K HN 0.402 nan 8.250 nan 0.000 0.440 71 T N 1.684 116.207 114.554 -0.051 0.000 2.746 71 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 71 T C 1.921 176.597 174.700 -0.039 0.000 1.039 71 T CA 1.022 63.097 62.100 -0.043 0.000 1.142 71 T CB -0.155 68.686 68.868 -0.045 0.000 0.866 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 I N 0.562 121.106 120.570 -0.044 0.000 2.179 72 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 72 I C 2.812 178.906 176.117 -0.037 0.000 1.088 72 I CA 1.131 62.406 61.300 -0.042 0.000 1.357 72 I CB -0.219 37.751 38.000 -0.050 0.000 1.051 72 I HN 0.045 nan 8.210 nan 0.000 0.409 73 R N 0.734 121.211 120.500 -0.038 0.000 2.115 73 R HA -0.049 4.290 4.340 -0.001 0.000 0.230 73 R C 2.132 178.416 176.300 -0.027 0.000 1.111 73 R CA 1.391 57.472 56.100 -0.033 0.000 0.976 73 R CB -0.622 29.660 30.300 -0.030 0.000 0.870 73 R HN 0.372 nan 8.270 nan 0.000 0.445 74 A N 0.990 123.794 122.820 -0.026 0.000 2.123 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 74 A C 0.781 178.354 177.584 -0.019 0.000 1.152 74 A CA 0.049 52.073 52.037 -0.022 0.000 0.728 74 A CB -0.097 18.890 19.000 -0.022 0.000 0.814 74 A HN 0.143 nan 8.150 nan 0.000 0.464 75 D N -0.200 120.188 120.400 -0.021 0.000 2.308 75 D HA 0.292 4.931 4.640 -0.001 0.000 0.251 75 D C 1.456 177.747 176.300 -0.015 0.000 1.127 75 D CA 0.526 54.516 54.000 -0.017 0.000 0.876 75 D CB 1.450 42.239 40.800 -0.018 0.000 1.176 75 D HN 0.047 nan 8.370 nan 0.000 0.446 76 G N 3.698 112.491 108.800 -0.011 0.000 2.631 76 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.219 76 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.219 76 G C 1.349 176.244 174.900 -0.008 0.000 1.214 76 G CA 1.794 46.888 45.100 -0.009 0.000 0.785 76 G HN 0.657 nan 8.290 nan 0.000 0.596 77 A N 0.038 122.855 122.820 -0.006 0.000 1.841 77 A HA 0.173 4.492 4.320 -0.001 0.000 0.214 77 A C 2.457 180.038 177.584 -0.005 0.000 1.195 77 A CA 1.843 53.878 52.037 -0.003 0.000 0.611 77 A CB -0.294 18.707 19.000 0.002 0.000 0.835 77 A HN 0.373 nan 8.150 nan 0.000 0.443 78 M N 0.739 120.334 119.600 -0.008 0.000 2.619 78 M HA -0.063 4.417 4.480 -0.001 0.000 0.251 78 M C 2.179 178.464 176.300 -0.026 0.000 1.106 78 M CA 0.862 56.153 55.300 -0.014 0.000 1.086 78 M CB -0.164 32.425 32.600 -0.018 0.000 1.465 78 M HN 0.684 nan 8.290 nan 0.000 0.506 79 S N 1.049 116.735 115.700 -0.024 0.000 2.392 79 S HA -0.199 4.270 4.470 -0.001 0.000 0.232 79 S C 1.801 176.379 174.600 -0.036 0.000 1.041 79 S CA 1.557 59.740 58.200 -0.028 0.000 1.026 79 S CB -0.324 62.863 63.200 -0.022 0.000 0.845 79 S HN 0.518 nan 8.310 nan 0.000 0.465 80 A N 0.340 123.138 122.820 -0.035 0.000 2.251 80 A HA 0.485 4.805 4.320 -0.001 0.000 0.209 80 A C 0.662 178.205 177.584 -0.069 0.000 1.187 80 A CA -0.342 51.668 52.037 -0.044 0.000 0.823 80 A CB -0.422 18.560 19.000 -0.029 0.000 0.846 80 A HN 0.518 nan 8.150 nan 0.000 0.486 81 L N 1.602 122.779 121.223 -0.077 0.000 2.540 81 L HA 0.217 4.556 4.340 -0.001 0.000 0.276 81 L C -2.343 174.402 176.870 -0.209 0.000 1.212 81 L CA -1.636 53.134 54.840 -0.118 0.000 0.893 81 L CB 0.117 42.128 42.059 -0.081 0.000 1.138 81 L HN 0.022 nan 8.230 nan 0.000 0.491 82 P HA 0.144 nan 4.420 nan 0.000 0.267 82 P C -1.290 175.625 177.300 -0.641 0.000 1.205 82 P CA -0.040 62.699 63.100 -0.601 0.000 0.765 82 P CB 0.719 31.800 31.700 -1.031 0.000 0.828 83 V N 4.808 124.477 119.914 -0.409 0.000 2.482 83 V HA 0.304 4.424 4.120 -0.001 0.000 0.295 83 V C -0.288 175.750 176.094 -0.093 0.000 1.026 83 V CA -0.644 61.531 62.300 -0.208 0.000 0.856 83 V CB 1.711 33.478 31.823 -0.094 0.000 1.001 83 V HN 0.357 nan 8.190 nan 0.000 0.424 84 L N 6.489 127.736 121.223 0.041 0.000 2.287 84 L HA 0.656 4.995 4.340 -0.001 0.000 0.287 84 L C -0.211 176.739 176.870 0.135 0.000 1.022 84 L CA -0.018 54.892 54.840 0.116 0.000 0.814 84 L CB 1.274 43.471 42.059 0.230 0.000 1.217 84 L HN 0.521 nan 8.230 nan 0.000 0.420 85 M N 5.336 125.034 119.600 0.163 0.000 2.233 85 M HA 0.382 4.862 4.480 -0.001 0.000 0.355 85 M C -0.647 175.782 176.300 0.215 0.000 1.191 85 M CA -0.556 54.885 55.300 0.235 0.000 1.101 85 M CB 1.465 34.277 32.600 0.352 0.000 1.592 85 M HN 0.252 nan 8.290 nan 0.000 0.461 86 V N 5.418 125.475 119.914 0.237 0.000 2.350 86 V HA 0.479 4.599 4.120 -0.001 0.000 0.276 86 V C 0.195 176.412 176.094 0.205 0.000 1.028 86 V CA -0.669 61.764 62.300 0.222 0.000 0.860 86 V CB 0.771 32.757 31.823 0.272 0.000 0.990 86 V HN 0.808 nan 8.190 nan 0.000 0.453 87 I N 2.014 122.644 120.570 0.100 0.000 2.648 87 I HA 0.797 4.967 4.170 -0.001 0.000 0.304 87 I C 1.039 177.151 176.117 -0.009 0.000 1.009 87 I CA -0.815 60.438 61.300 -0.078 0.000 1.114 87 I CB 2.288 40.058 38.000 -0.382 0.000 1.293 87 I HN 0.486 nan 8.210 nan 0.000 0.449 88 A N 2.817 125.610 122.820 -0.045 0.000 2.067 88 A HA 0.406 4.725 4.320 -0.001 0.000 0.217 88 A C 0.957 178.534 177.584 -0.013 0.000 1.156 88 A CA 1.588 53.626 52.037 0.001 0.000 0.683 88 A CB -0.541 18.466 19.000 0.011 0.000 0.808 88 A HN 1.031 nan 8.150 nan 0.000 0.455 89 E N -2.308 117.859 120.200 -0.056 0.000 2.401 89 E HA 0.604 4.953 4.350 -0.001 0.000 0.280 89 E C -0.347 176.199 176.600 -0.091 0.000 1.039 89 E CA -0.248 56.125 56.400 -0.046 0.000 0.814 89 E CB 0.477 30.152 29.700 -0.042 0.000 1.275 89 E HN 1.274 nan 8.360 nan 0.000 0.448 90 A N 0.709 123.495 122.820 -0.058 0.000 2.863 90 A HA 0.523 4.843 4.320 -0.001 0.000 0.246 90 A C 1.088 178.590 177.584 -0.137 0.000 1.772 90 A CA 0.976 52.963 52.037 -0.083 0.000 1.456 90 A CB -2.026 16.964 19.000 -0.017 0.000 0.930 90 A HN 1.416 nan 8.150 nan 0.000 0.630 91 K N 0.186 120.475 120.400 -0.185 0.000 2.383 91 K HA 0.499 4.819 4.320 -0.001 0.000 0.286 91 K C 1.235 177.712 176.600 -0.205 0.000 1.051 91 K CA 0.409 56.595 56.287 -0.168 0.000 0.974 91 K CB -0.340 32.067 32.500 -0.155 0.000 0.968 91 K HN 0.881 nan 8.250 nan 0.000 0.475 92 K N 1.650 121.962 120.400 -0.146 0.000 2.074 92 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 92 K C 2.482 179.001 176.600 -0.136 0.000 1.048 92 K CA 2.487 58.691 56.287 -0.138 0.000 0.926 92 K CB -1.397 31.053 32.500 -0.083 0.000 0.713 92 K HN 1.057 nan 8.250 nan 0.000 0.444 93 E N 1.998 122.134 120.200 -0.106 0.000 2.058 93 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 93 E C 2.120 178.669 176.600 -0.084 0.000 0.997 93 E CA 1.634 57.994 56.400 -0.066 0.000 0.801 93 E CB -0.807 28.875 29.700 -0.031 0.000 0.746 93 E HN 0.750 nan 8.360 nan 0.000 0.450 94 N N 0.132 118.714 118.700 -0.197 0.000 2.171 94 N HA 0.008 4.748 4.740 -0.001 0.000 0.184 94 N C 2.036 177.334 175.510 -0.353 0.000 1.021 94 N CA 1.334 54.171 53.050 -0.354 0.000 0.854 94 N CB -0.264 37.708 38.487 -0.857 0.000 0.994 94 N HN 0.500 nan 8.380 nan 0.000 0.426 95 I N 0.997 121.314 120.570 -0.421 0.000 2.194 95 I HA -0.259 3.911 4.170 -0.001 0.000 0.246 95 I C 1.950 177.931 176.117 -0.227 0.000 1.093 95 I CA 1.120 62.123 61.300 -0.495 0.000 1.355 95 I CB -0.192 37.424 38.000 -0.640 0.000 1.046 95 I HN 0.038 nan 8.210 nan 0.000 0.413 96 I N 0.349 120.838 120.570 -0.134 0.000 2.286 96 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 96 I C 2.712 178.833 176.117 0.008 0.000 1.104 96 I CA 1.220 62.490 61.300 -0.049 0.000 1.397 96 I CB -0.389 37.589 38.000 -0.038 0.000 1.072 96 I HN 0.141 nan 8.210 nan 0.000 0.417 97 A N 0.585 123.434 122.820 0.048 0.000 1.972 97 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 97 A C 2.491 180.168 177.584 0.155 0.000 1.169 97 A CA 1.774 53.882 52.037 0.118 0.000 0.635 97 A CB -0.780 18.340 19.000 0.201 0.000 0.810 97 A HN 0.424 nan 8.150 nan 0.000 0.446 98 A N -0.227 122.712 122.820 0.198 0.000 1.930 98 A HA 0.222 4.542 4.320 -0.001 0.000 0.217 98 A C 2.469 180.116 177.584 0.105 0.000 1.175 98 A CA 1.868 54.033 52.037 0.213 0.000 0.627 98 A CB -0.869 18.287 19.000 0.259 0.000 0.815 98 A HN 0.967 nan 8.150 nan 0.000 0.443 99 A N -0.532 122.326 122.820 0.062 0.000 1.898 99 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 99 A C 2.210 179.814 177.584 0.034 0.000 1.181 99 A CA 1.680 53.744 52.037 0.046 0.000 0.620 99 A CB -0.605 18.415 19.000 0.034 0.000 0.819 99 A HN 0.667 nan 8.150 nan 0.000 0.442 100 Q N -0.331 119.487 119.800 0.031 0.000 2.226 100 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 100 Q C 1.761 177.772 176.000 0.019 0.000 0.975 100 Q CA 1.480 57.296 55.803 0.021 0.000 0.866 100 Q CB -0.284 28.466 28.738 0.020 0.000 0.915 100 Q HN 0.555 nan 8.270 nan 0.000 0.440 101 A N -0.393 122.443 122.820 0.027 0.000 2.251 101 A HA 0.339 4.658 4.320 -0.001 0.000 0.209 101 A C 1.421 179.010 177.584 0.008 0.000 1.187 101 A CA 0.747 52.792 52.037 0.013 0.000 0.823 101 A CB -0.102 18.904 19.000 0.009 0.000 0.846 101 A HN 0.668 nan 8.150 nan 0.000 0.486 102 G N -1.911 106.898 108.800 0.015 0.000 2.144 102 G HA2 0.149 4.109 3.960 -0.001 0.000 0.218 102 G HA3 0.149 4.109 3.960 -0.001 0.000 0.218 102 G C 0.419 175.320 174.900 0.003 0.000 0.988 102 G CA 0.141 45.242 45.100 0.003 0.000 0.659 102 G HN 1.509 nan 8.290 nan 0.000 0.522 103 A N 0.192 123.030 122.820 0.029 0.000 2.483 103 A HA 0.668 4.988 4.320 -0.001 0.000 0.238 103 A C 1.592 179.185 177.584 0.014 0.000 1.070 103 A CA 1.254 53.312 52.037 0.036 0.000 0.770 103 A CB 0.388 19.448 19.000 0.101 0.000 1.008 103 A HN 0.977 nan 8.150 nan 0.000 0.497 104 S N 0.276 115.960 115.700 -0.026 0.000 2.446 104 S HA 0.372 4.842 4.470 -0.001 0.000 0.225 104 S C 0.905 175.496 174.600 -0.015 0.000 1.016 104 S CA 0.777 58.944 58.200 -0.054 0.000 0.943 104 S CB -0.029 63.078 63.200 -0.155 0.000 0.786 104 S HN 1.536 nan 8.310 nan 0.000 0.508 105 G N 0.052 108.868 108.800 0.027 0.000 2.451 105 G HA2 0.527 4.487 3.960 -0.001 0.000 0.292 105 G HA3 0.527 4.487 3.960 -0.001 0.000 0.292 105 G C -1.991 172.969 174.900 0.100 0.000 1.427 105 G CA -0.840 44.274 45.100 0.024 0.000 0.792 105 G HN 0.255 nan 8.290 nan 0.000 0.498 106 Y N -2.105 118.177 120.300 -0.031 0.000 2.588 106 Y HA 0.865 5.415 4.550 -0.001 0.000 0.343 106 Y C -1.267 174.585 175.900 -0.081 0.000 1.065 106 Y CA -1.745 56.334 58.100 -0.035 0.000 1.038 106 Y CB 1.955 40.390 38.460 -0.041 0.000 1.297 106 Y HN 1.014 nan 8.280 nan 0.000 0.467 107 V N 2.263 122.131 119.914 -0.077 0.000 2.932 107 V HA 0.677 4.797 4.120 -0.001 0.000 0.307 107 V C -1.639 174.499 176.094 0.073 0.000 1.147 107 V CA -0.823 61.365 62.300 -0.188 0.000 0.951 107 V CB 2.270 33.805 31.823 -0.480 0.000 1.031 107 V HN 0.856 nan 8.190 nan 0.000 0.426 108 V N 6.907 126.895 119.914 0.123 0.000 2.407 108 V HA 0.450 4.569 4.120 -0.001 0.000 0.278 108 V C 0.203 176.477 176.094 0.300 0.000 1.037 108 V CA -0.634 61.776 62.300 0.184 0.000 0.900 108 V CB 1.468 33.372 31.823 0.136 0.000 0.983 108 V HN 0.944 nan 8.190 nan 0.000 0.459 109 K N 6.291 126.856 120.400 0.275 0.000 2.118 109 K HA 0.632 4.952 4.320 -0.001 0.000 0.267 109 K C -2.644 174.018 176.600 0.104 0.000 0.991 109 K CA -1.562 54.867 56.287 0.237 0.000 0.916 109 K CB 1.231 33.830 32.500 0.164 0.000 1.041 109 K HN 0.414 nan 8.250 nan 0.000 0.455 110 P HA 0.197 nan 4.420 nan 0.000 0.277 110 P C -1.129 176.157 177.300 -0.024 0.000 1.240 110 P CA -0.394 62.649 63.100 -0.094 0.000 0.798 110 P CB 0.369 32.013 31.700 -0.093 0.000 0.979 111 F N -1.706 118.249 119.950 0.010 0.000 2.664 111 F HA 0.768 5.295 4.527 -0.000 0.000 0.329 111 F C 0.029 175.825 175.800 -0.006 0.000 1.090 111 F CA -1.081 56.919 58.000 -0.001 0.000 0.978 111 F CB 0.522 39.517 39.000 -0.007 0.000 1.378 111 F HN 0.361 nan 8.300 nan 0.000 0.495 112 T N -2.102 112.624 114.554 0.286 0.000 2.948 112 T HA 0.642 4.991 4.350 -0.001 0.000 0.285 112 T C 0.892 175.719 174.700 0.211 0.000 1.019 112 T CA -0.262 61.934 62.100 0.161 0.000 1.013 112 T CB 1.434 70.351 68.868 0.081 0.000 1.117 112 T HN 1.021 nan 8.240 nan 0.000 0.533 113 A N 0.532 123.420 122.820 0.114 0.000 1.972 113 A HA 0.188 4.507 4.320 -0.001 0.000 0.219 113 A C 2.537 180.167 177.584 0.077 0.000 1.169 113 A CA 1.818 53.914 52.037 0.098 0.000 0.635 113 A CB -1.522 17.512 19.000 0.056 0.000 0.810 113 A HN 1.197 nan 8.150 nan 0.000 0.446 114 A N -1.018 121.840 122.820 0.064 0.000 1.877 114 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 114 A C 2.320 179.921 177.584 0.028 0.000 1.186 114 A CA 2.289 54.350 52.037 0.041 0.000 0.620 114 A CB -1.294 17.725 19.000 0.033 0.000 0.822 114 A HN 0.410 nan 8.150 nan 0.000 0.443 115 T N 0.060 114.640 114.554 0.043 0.000 2.746 115 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 115 T C 1.837 176.488 174.700 -0.083 0.000 1.039 115 T CA 1.510 63.607 62.100 -0.004 0.000 1.142 115 T CB -0.363 68.528 68.868 0.038 0.000 0.866 115 T HN 0.301 nan 8.240 nan 0.000 0.444 116 L N 1.366 122.552 121.223 -0.060 0.000 2.017 116 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 116 L C 2.423 179.227 176.870 -0.109 0.000 1.073 116 L CA 1.905 56.651 54.840 -0.156 0.000 0.745 116 L CB -0.640 41.399 42.059 -0.034 0.000 0.894 116 L HN 0.261 nan 8.230 nan 0.000 0.432 117 E N -0.708 119.478 120.200 -0.023 0.000 2.077 117 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 117 E C 2.076 178.670 176.600 -0.010 0.000 0.989 117 E CA 1.526 57.937 56.400 0.019 0.000 0.800 117 E CB 0.027 29.758 29.700 0.051 0.000 0.746 117 E HN 0.700 nan 8.360 nan 0.000 0.452 118 E N 1.713 121.894 120.200 -0.032 0.000 2.051 118 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 118 E C 1.909 178.456 176.600 -0.089 0.000 0.991 118 E CA 1.417 57.791 56.400 -0.043 0.000 0.799 118 E CB -0.552 29.122 29.700 -0.044 0.000 0.748 118 E HN 0.063 nan 8.360 nan 0.000 0.449 119 K N 0.085 120.401 120.400 -0.139 0.000 2.032 119 K HA -0.006 4.314 4.320 -0.001 0.000 0.209 119 K C 2.365 178.847 176.600 -0.196 0.000 1.048 119 K CA 1.282 57.458 56.287 -0.185 0.000 0.927 119 K CB -0.567 31.784 32.500 -0.250 0.000 0.712 119 K HN 0.450 nan 8.250 nan 0.000 0.441 120 L N 1.330 122.410 121.223 -0.239 0.000 2.083 120 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 120 L C 2.046 178.635 176.870 -0.469 0.000 1.083 120 L CA 1.011 55.579 54.840 -0.454 0.000 0.752 120 L CB -0.571 41.237 42.059 -0.418 0.000 0.899 120 L HN 0.181 nan 8.230 nan 0.000 0.433 121 N N 0.580 119.213 118.700 -0.111 0.000 2.142 121 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 121 N C 1.743 177.273 175.510 0.033 0.000 1.023 121 N CA 1.179 54.272 53.050 0.072 0.000 0.852 121 N CB -0.119 38.433 38.487 0.108 0.000 0.998 121 N HN 0.390 nan 8.380 nan 0.000 0.424 122 K N 0.529 120.909 120.400 -0.033 0.000 2.097 122 K HA 0.008 4.328 4.320 -0.001 0.000 0.206 122 K C 2.053 178.640 176.600 -0.022 0.000 1.049 122 K CA 0.738 57.012 56.287 -0.021 0.000 0.933 122 K CB -0.015 32.458 32.500 -0.045 0.000 0.717 122 K HN 0.192 nan 8.250 nan 0.000 0.442 123 I N 0.308 120.826 120.570 -0.087 0.000 2.193 123 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 123 I C 1.953 178.083 176.117 0.022 0.000 1.084 123 I CA 1.150 62.406 61.300 -0.074 0.000 1.365 123 I CB -0.268 37.676 38.000 -0.093 0.000 1.064 123 I HN -0.029 nan 8.210 nan 0.000 0.410 124 F N 1.596 121.621 119.950 0.125 0.000 2.134 124 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 124 F C 3.023 178.864 175.800 0.069 0.000 1.097 124 F CA 1.586 59.652 58.000 0.110 0.000 1.264 124 F CB -1.521 37.552 39.000 0.122 0.000 1.001 124 F HN 0.159 nan 8.300 nan 0.000 0.479 125 E N 1.524 121.858 120.200 0.224 0.000 2.047 125 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 125 E C 1.923 178.579 176.600 0.093 0.000 0.987 125 E CA 1.696 58.176 56.400 0.134 0.000 0.799 125 E CB -1.098 28.660 29.700 0.096 0.000 0.752 125 E HN 0.645 nan 8.360 nan 0.000 0.449 126 K N -0.452 119.991 120.400 0.071 0.000 2.211 126 K HA 0.033 4.353 4.320 -0.001 0.000 0.203 126 K C 1.849 178.481 176.600 0.053 0.000 1.050 126 K CA 1.291 57.606 56.287 0.047 0.000 0.945 126 K CB 0.010 32.525 32.500 0.025 0.000 0.732 126 K HN 0.234 nan 8.250 nan 0.000 0.451 127 L N 0.421 121.692 121.223 0.080 0.000 2.446 127 L HA 0.220 4.560 4.340 -0.001 0.000 0.219 127 L C 1.268 178.185 176.870 0.078 0.000 1.116 127 L CA 1.435 56.321 54.840 0.076 0.000 0.844 127 L CB -0.327 41.798 42.059 0.109 0.000 0.970 127 L HN 0.600 nan 8.230 nan 0.000 0.457 128 G N -0.641 108.214 108.800 0.092 0.000 2.147 128 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.244 128 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.244 128 G C 0.467 175.411 174.900 0.074 0.000 1.005 128 G CA 0.616 45.760 45.100 0.073 0.000 0.713 128 G HN 0.302 nan 8.290 nan 0.000 0.515 129 M N 0.000 119.670 119.600 0.117 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.341 55.300 0.068 0.000 0.988 129 M CB 0.000 32.676 32.600 0.127 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411