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 1zv9_1_A DATA FIRST_RESID 2 DATA SEQUENCE APTSSIEIVL DKTTASVGEI VTASINIKNI TNFSGCQLNX KYDPAVLQPV DATA SEQUENCE TSSGVAYTKS TXPGAGTILN SDFNLRQVAD NDLEKGILNF SKAYVSLDDY DATA SEQUENCE RTAAAPEQTG TVAVVKFKVL KEETSSISFE DTTSVPNAID GTVLFDWNGD DATA SEQUENCE RIQSGYSVIQ PAVINLDXIK AS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 P HA 0.325 nan 4.420 nan 0.000 0.266 3 P C 1.024 178.332 177.300 0.013 0.000 1.193 3 P CA 0.170 63.278 63.100 0.014 0.000 0.770 3 P CB 0.448 32.162 31.700 0.022 0.000 0.836 4 T N -0.588 113.972 114.554 0.011 0.000 2.708 4 T HA -0.033 4.311 4.350 -0.010 0.000 0.266 4 T C 0.632 175.337 174.700 0.009 0.000 1.037 4 T CA 1.269 63.373 62.100 0.008 0.000 1.146 4 T CB -0.106 68.766 68.868 0.006 0.000 0.865 4 T HN 0.420 nan 8.240 nan 0.000 0.435 5 S N 0.876 116.592 115.700 0.026 0.000 2.500 5 S HA 0.679 5.143 4.470 -0.010 0.000 0.301 5 S C -0.547 174.101 174.600 0.080 0.000 1.092 5 S CA -0.904 57.319 58.200 0.038 0.000 1.030 5 S CB 2.012 65.248 63.200 0.059 0.000 1.031 5 S HN 0.558 nan 8.310 nan 0.000 0.483 6 S N 1.838 117.569 115.700 0.053 0.000 2.587 6 S HA 0.729 5.193 4.470 -0.010 0.000 0.269 6 S C -1.358 173.252 174.600 0.017 0.000 1.154 6 S CA -0.866 57.389 58.200 0.093 0.000 0.824 6 S CB 0.972 64.210 63.200 0.063 0.000 1.118 6 S HN 0.723 nan 8.310 nan 0.000 0.462 7 I N 0.511 121.130 120.570 0.082 0.000 2.545 7 I HA 0.731 4.895 4.170 -0.010 0.000 0.292 7 I C -1.126 175.084 176.117 0.156 0.000 1.040 7 I CA -0.345 60.984 61.300 0.049 0.000 1.068 7 I CB 1.807 39.786 38.000 -0.035 0.000 1.251 7 I HN 0.993 nan 8.210 nan 0.000 0.424 8 E N 6.716 127.012 120.200 0.159 0.000 2.343 8 E HA 0.444 4.788 4.350 -0.010 0.000 0.278 8 E C -1.628 175.060 176.600 0.147 0.000 0.910 8 E CA -0.729 55.760 56.400 0.148 0.000 0.757 8 E CB 2.149 31.895 29.700 0.076 0.000 1.218 8 E HN 0.574 nan 8.360 nan 0.000 0.435 9 I N 3.814 124.426 120.570 0.071 0.000 2.291 9 I HA 0.218 4.382 4.170 -0.010 0.000 0.292 9 I C -0.616 175.506 176.117 0.008 0.000 1.064 9 I CA -0.651 60.651 61.300 0.003 0.000 1.269 9 I CB 1.105 39.011 38.000 -0.157 0.000 1.418 9 I HN 0.193 nan 8.210 nan 0.000 0.485 10 V N 7.758 127.689 119.914 0.029 0.000 2.370 10 V HA 0.387 4.501 4.120 -0.010 0.000 0.283 10 V C 0.253 176.359 176.094 0.021 0.000 1.023 10 V CA -0.576 61.737 62.300 0.021 0.000 0.857 10 V CB 1.542 33.381 31.823 0.026 0.000 0.985 10 V HN 0.493 nan 8.190 nan 0.000 0.443 11 L N 4.197 125.426 121.223 0.010 0.000 2.357 11 L HA 0.441 4.775 4.340 -0.010 0.000 0.273 11 L C 1.229 178.106 176.870 0.012 0.000 1.080 11 L CA -0.640 54.208 54.840 0.013 0.000 0.803 11 L CB 1.184 43.242 42.059 -0.002 0.000 1.174 11 L HN 0.737 nan 8.230 nan 0.000 0.443 12 D N 0.303 120.713 120.400 0.016 0.000 2.355 12 D HA -0.034 4.600 4.640 -0.010 0.000 0.218 12 D C 0.098 176.403 176.300 0.007 0.000 1.004 12 D CA 0.638 54.645 54.000 0.012 0.000 0.880 12 D CB 0.331 41.139 40.800 0.013 0.000 0.911 12 D HN 0.392 nan 8.370 nan 0.000 0.528 13 K N -0.879 119.524 120.400 0.004 0.000 2.426 13 K HA 0.318 4.632 4.320 -0.010 0.000 0.251 13 K C 0.616 177.212 176.600 -0.006 0.000 0.941 13 K CA -0.334 55.953 56.287 -0.000 0.000 0.808 13 K CB 2.166 34.666 32.500 0.000 0.000 1.265 13 K HN -0.081 nan 8.250 nan 0.000 0.432 14 T N -3.187 111.362 114.554 -0.007 0.000 3.010 14 T HA -0.016 4.328 4.350 -0.010 0.000 0.252 14 T C 0.936 175.628 174.700 -0.014 0.000 1.047 14 T CA 0.584 62.678 62.100 -0.011 0.000 1.140 14 T CB -0.043 68.820 68.868 -0.009 0.000 0.885 14 T HN 0.665 nan 8.240 nan 0.000 0.464 15 T N -0.435 114.112 114.554 -0.011 0.000 2.924 15 T HA 0.816 5.160 4.350 -0.010 0.000 0.291 15 T C -0.992 173.702 174.700 -0.010 0.000 1.045 15 T CA -0.588 61.504 62.100 -0.012 0.000 1.015 15 T CB 2.027 70.889 68.868 -0.009 0.000 1.103 15 T HN 0.733 nan 8.240 nan 0.000 0.496 16 A N 1.311 124.124 122.820 -0.012 0.000 2.555 16 A HA 0.706 5.020 4.320 -0.010 0.000 0.297 16 A C -0.298 177.281 177.584 -0.008 0.000 1.060 16 A CA -0.889 51.143 52.037 -0.009 0.000 0.710 16 A CB 1.392 20.387 19.000 -0.009 0.000 1.282 16 A HN 0.850 nan 8.150 nan 0.000 0.399 17 S N 0.035 115.732 115.700 -0.005 0.000 2.672 17 S HA 0.521 4.985 4.470 -0.010 0.000 0.276 17 S C 0.421 175.020 174.600 -0.002 0.000 1.207 17 S CA -0.587 57.611 58.200 -0.003 0.000 1.002 17 S CB 1.350 64.549 63.200 -0.002 0.000 0.998 17 S HN 0.848 nan 8.310 nan 0.000 0.542 18 V N 2.014 121.927 119.914 -0.001 0.000 2.617 18 V HA 0.332 4.446 4.120 -0.010 0.000 0.304 18 V C 1.493 177.589 176.094 0.004 0.000 1.040 18 V CA 1.605 63.906 62.300 0.002 0.000 1.149 18 V CB -0.259 31.566 31.823 0.002 0.000 0.914 18 V HN 1.283 nan 8.190 nan 0.000 0.487 19 G N 3.311 112.115 108.800 0.006 0.000 2.213 19 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.236 19 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.236 19 G C 0.098 175.002 174.900 0.008 0.000 0.991 19 G CA 0.106 45.211 45.100 0.007 0.000 0.629 19 G HN 0.651 nan 8.290 nan 0.000 0.517 20 E N 0.348 120.552 120.200 0.007 0.000 2.374 20 E HA 0.482 4.826 4.350 -0.010 0.000 0.260 20 E C 0.180 176.789 176.600 0.014 0.000 1.101 20 E CA -0.472 55.933 56.400 0.008 0.000 0.907 20 E CB 0.928 30.632 29.700 0.005 0.000 1.014 20 E HN 0.174 nan 8.360 nan 0.000 0.427 21 I N 2.159 122.737 120.570 0.014 0.000 2.359 21 I HA 0.206 4.370 4.170 -0.010 0.000 0.294 21 I C -0.149 175.986 176.117 0.030 0.000 0.987 21 I CA -0.527 60.786 61.300 0.022 0.000 1.225 21 I CB 1.277 39.282 38.000 0.009 0.000 1.366 21 I HN 0.191 nan 8.210 nan 0.000 0.466 22 V N 5.614 125.563 119.914 0.058 0.000 2.459 22 V HA 0.385 4.499 4.120 -0.010 0.000 0.295 22 V C 0.210 176.365 176.094 0.101 0.000 1.029 22 V CA -0.462 61.877 62.300 0.065 0.000 0.874 22 V CB 1.969 33.821 31.823 0.048 0.000 0.985 22 V HN 0.775 nan 8.190 nan 0.000 0.438 23 T N 4.524 119.115 114.554 0.063 0.000 2.758 23 T HA 0.618 4.962 4.350 -0.010 0.000 0.285 23 T C 0.086 174.828 174.700 0.070 0.000 0.981 23 T CA -0.221 61.908 62.100 0.049 0.000 0.965 23 T CB 1.314 70.192 68.868 0.017 0.000 0.927 23 T HN 0.862 nan 8.240 nan 0.000 0.448 24 A N 3.174 126.054 122.820 0.100 0.000 2.249 24 A HA 0.643 4.957 4.320 -0.010 0.000 0.314 24 A C 0.280 177.906 177.584 0.069 0.000 1.290 24 A CA -0.634 51.466 52.037 0.106 0.000 0.893 24 A CB 0.421 19.546 19.000 0.208 0.000 1.165 24 A HN 0.672 nan 8.150 nan 0.000 0.530 25 S N 2.383 118.119 115.700 0.059 0.000 2.429 25 S HA 0.460 4.924 4.470 -0.010 0.000 0.302 25 S C -0.120 174.532 174.600 0.087 0.000 1.115 25 S CA -0.261 57.974 58.200 0.059 0.000 1.095 25 S CB 0.566 63.790 63.200 0.040 0.000 0.987 25 S HN 0.579 nan 8.310 nan 0.000 0.474 26 I N 4.214 124.859 120.570 0.124 0.000 2.291 26 I HA 0.219 4.384 4.170 -0.010 0.000 0.292 26 I C 0.064 176.245 176.117 0.108 0.000 1.064 26 I CA -0.105 61.305 61.300 0.184 0.000 1.269 26 I CB 0.194 38.389 38.000 0.325 0.000 1.418 26 I HN 0.547 nan 8.210 nan 0.000 0.485 27 N N 7.734 126.480 118.700 0.076 0.000 2.372 27 N HA 0.586 5.321 4.740 -0.010 0.000 0.291 27 N C -0.680 174.808 175.510 -0.036 0.000 1.024 27 N CA -0.748 52.310 53.050 0.013 0.000 0.873 27 N CB 2.302 40.798 38.487 0.016 0.000 1.206 27 N HN 0.502 nan 8.380 nan 0.000 0.486 28 I N -1.384 119.110 120.570 -0.127 0.000 2.707 28 I HA 0.576 4.740 4.170 -0.010 0.000 0.309 28 I C -0.665 175.358 176.117 -0.157 0.000 1.001 28 I CA -0.726 60.448 61.300 -0.211 0.000 1.129 28 I CB 1.890 39.607 38.000 -0.471 0.000 1.308 28 I HN 0.325 nan 8.210 nan 0.000 0.466 29 K N 3.846 124.164 120.400 -0.137 0.000 2.507 29 K HA 0.313 4.627 4.320 -0.010 0.000 0.251 29 K C -0.855 175.693 176.600 -0.087 0.000 0.943 29 K CA -0.553 55.682 56.287 -0.086 0.000 0.794 29 K CB 1.017 33.493 32.500 -0.041 0.000 1.188 29 K HN 0.859 nan 8.250 nan 0.000 0.428 30 N N 3.084 121.738 118.700 -0.076 0.000 2.705 30 N HA -0.181 4.553 4.740 -0.010 0.000 0.255 30 N C -0.788 174.679 175.510 -0.071 0.000 1.008 30 N CA 0.819 53.833 53.050 -0.059 0.000 0.742 30 N CB -0.756 37.711 38.487 -0.032 0.000 0.906 30 N HN 0.494 nan 8.380 nan 0.000 0.541 31 I N 1.031 121.532 120.570 -0.116 0.000 2.291 31 I HA 0.080 4.244 4.170 -0.010 0.000 0.290 31 I C 0.897 176.985 176.117 -0.049 0.000 1.050 31 I CA -0.178 61.056 61.300 -0.111 0.000 1.245 31 I CB 0.257 38.116 38.000 -0.236 0.000 1.405 31 I HN -0.072 nan 8.210 nan 0.000 0.478 32 T N 6.739 121.260 114.554 -0.055 0.000 2.831 32 T HA 0.010 4.354 4.350 -0.010 0.000 0.291 32 T C 0.936 175.526 174.700 -0.183 0.000 0.981 32 T CA 0.330 62.364 62.100 -0.110 0.000 1.174 32 T CB -0.484 68.333 68.868 -0.084 0.000 0.929 32 T HN 0.672 nan 8.240 nan 0.000 0.532 33 N N 0.304 118.777 118.700 -0.377 0.000 2.725 33 N HA -0.200 4.534 4.740 -0.010 0.000 0.249 33 N C -0.299 175.040 175.510 -0.286 0.000 1.103 33 N CA -0.070 52.513 53.050 -0.779 0.000 0.707 33 N CB -1.398 36.371 38.487 -1.196 0.000 1.043 33 N HN 0.670 nan 8.380 nan 0.000 0.553 34 F N 1.535 121.386 119.950 -0.166 0.000 2.608 34 F HA 0.027 4.549 4.527 -0.009 0.000 0.380 34 F C 1.537 177.461 175.800 0.207 0.000 1.083 34 F CA 1.152 59.152 58.000 0.000 0.000 1.266 34 F CB 0.642 39.624 39.000 -0.029 0.000 1.076 34 F HN 0.163 nan 8.300 nan 0.000 0.574 35 S N 3.132 118.509 115.700 -0.538 0.000 2.687 35 S HA 0.610 5.074 4.470 -0.010 0.000 0.247 35 S C 0.247 174.341 174.600 -0.842 0.000 1.050 35 S CA 0.133 58.091 58.200 -0.403 0.000 1.063 35 S CB 0.233 63.471 63.200 0.063 0.000 1.039 35 S HN 1.273 nan 8.310 nan 0.000 0.580 36 G N 0.212 108.214 108.800 -1.329 0.000 2.316 36 G HA2 0.442 4.396 3.960 -0.010 0.000 0.296 36 G HA3 0.442 4.396 3.960 -0.010 0.000 0.296 36 G C -1.159 173.653 174.900 -0.148 0.000 1.399 36 G CA -0.137 44.575 45.100 -0.646 0.000 0.833 36 G HN 1.293 nan 8.290 nan 0.000 0.565 37 C N -1.428 117.955 119.300 0.139 0.000 3.239 37 C HA 0.911 5.365 4.460 -0.010 0.000 0.317 37 C C -0.920 174.157 174.990 0.146 0.000 1.310 37 C CA -0.881 58.256 59.018 0.198 0.000 1.371 37 C CB 1.262 29.118 27.740 0.194 0.000 1.714 37 C HN 1.185 nan 8.230 nan 0.000 0.473 38 Q N 1.053 120.877 119.800 0.040 0.000 2.304 38 Q HA 0.828 5.163 4.340 -0.010 0.000 0.270 38 Q C -1.866 173.980 176.000 -0.256 0.000 1.035 38 Q CA -0.514 55.247 55.803 -0.071 0.000 0.781 38 Q CB 1.545 30.316 28.738 0.054 0.000 1.261 38 Q HN 0.853 nan 8.270 nan 0.000 0.444 39 L N 3.026 123.963 121.223 -0.477 0.000 2.401 39 L HA 0.611 4.945 4.340 -0.010 0.000 0.266 39 L C -0.403 176.281 176.870 -0.310 0.000 0.991 39 L CA -0.800 53.731 54.840 -0.514 0.000 0.818 39 L CB 2.163 43.800 42.059 -0.703 0.000 1.321 39 L HN 0.663 nan 8.230 nan 0.000 0.413 43 Y N -0.433 119.847 120.300 -0.034 0.000 2.609 43 Y HA 0.678 5.222 4.550 -0.010 0.000 0.342 43 Y C -0.845 175.007 175.900 -0.081 0.000 1.058 43 Y CA -1.243 56.786 58.100 -0.119 0.000 1.055 43 Y CB 1.538 39.861 38.460 -0.229 0.000 1.292 43 Y HN 0.454 nan 8.280 nan 0.000 0.476 44 D N 3.344 123.720 120.400 -0.040 0.000 2.347 44 D HA 0.255 4.889 4.640 -0.010 0.000 0.235 44 D C -1.827 174.486 176.300 0.022 0.000 1.149 44 D CA -2.639 51.316 54.000 -0.076 0.000 0.850 44 D CB 1.562 42.338 40.800 -0.040 0.000 1.061 44 D HN 0.447 nan 8.370 nan 0.000 0.487 45 P HA -0.015 nan 4.420 nan 0.000 0.237 45 P C 0.792 178.142 177.300 0.082 0.000 1.178 45 P CA 0.275 63.430 63.100 0.091 0.000 0.766 45 P CB 0.326 32.016 31.700 -0.017 0.000 0.876 46 A N -0.270 122.569 122.820 0.031 0.000 2.119 46 A HA 0.050 4.365 4.320 -0.010 0.000 0.216 46 A C 2.086 179.686 177.584 0.028 0.000 1.152 46 A CA 1.059 53.111 52.037 0.025 0.000 0.708 46 A CB -0.816 18.186 19.000 0.004 0.000 0.805 46 A HN 0.116 nan 8.150 nan 0.000 0.460 47 V N -1.090 118.843 119.914 0.032 0.000 3.212 47 V HA 0.290 4.404 4.120 -0.010 0.000 0.244 47 V C 0.459 176.560 176.094 0.012 0.000 1.151 47 V CA 0.533 62.839 62.300 0.010 0.000 1.119 47 V CB -0.087 31.725 31.823 -0.019 0.000 0.838 47 V HN 0.359 nan 8.190 nan 0.000 0.470 48 L N 0.807 122.060 121.223 0.049 0.000 2.401 48 L HA 0.697 5.031 4.340 -0.010 0.000 0.266 48 L C -0.957 176.003 176.870 0.151 0.000 0.991 48 L CA -0.508 54.345 54.840 0.020 0.000 0.818 48 L CB 2.180 44.062 42.059 -0.295 0.000 1.321 48 L HN 0.106 nan 8.230 nan 0.000 0.413 49 Q N 4.608 124.494 119.800 0.143 0.000 2.309 49 Q HA 0.456 4.791 4.340 -0.010 0.000 0.270 49 Q C -2.705 173.269 176.000 -0.044 0.000 1.023 49 Q CA -1.807 54.050 55.803 0.090 0.000 0.758 49 Q CB 2.348 31.124 28.738 0.063 0.000 1.247 49 Q HN 0.145 nan 8.270 nan 0.000 0.455 50 P HA 0.169 nan 4.420 nan 0.000 0.276 50 P C -0.888 176.101 177.300 -0.517 0.000 1.230 50 P CA -0.230 62.357 63.100 -0.855 0.000 0.776 50 P CB 1.081 31.903 31.700 -1.464 0.000 0.888 51 V N -0.016 119.683 119.914 -0.358 0.000 2.925 51 V HA 0.652 4.766 4.120 -0.010 0.000 0.311 51 V C 0.405 176.578 176.094 0.131 0.000 1.104 51 V CA -0.871 61.427 62.300 -0.004 0.000 0.954 51 V CB 1.212 33.021 31.823 -0.025 0.000 1.022 51 V HN 0.679 nan 8.190 nan 0.000 0.427 52 T N 0.372 115.035 114.554 0.182 0.000 2.701 52 T HA 0.198 4.542 4.350 -0.010 0.000 0.303 52 T C 1.539 176.247 174.700 0.014 0.000 1.030 52 T CA 0.465 62.611 62.100 0.076 0.000 1.010 52 T CB 0.791 69.641 68.868 -0.030 0.000 1.007 52 T HN 1.811 nan 8.240 nan 0.000 0.532 53 S N 0.019 115.711 115.700 -0.014 0.000 2.440 53 S HA -0.130 4.334 4.470 -0.010 0.000 0.238 53 S C 1.929 176.520 174.600 -0.015 0.000 1.010 53 S CA 1.001 59.189 58.200 -0.019 0.000 0.972 53 S CB -1.032 62.153 63.200 -0.026 0.000 0.774 53 S HN 1.035 nan 8.310 nan 0.000 0.501 54 S N -0.186 115.505 115.700 -0.015 0.000 2.556 54 S HA 0.522 4.986 4.470 -0.010 0.000 0.216 54 S C 1.423 176.020 174.600 -0.005 0.000 0.970 54 S CA 0.310 58.503 58.200 -0.012 0.000 0.912 54 S CB -0.243 62.947 63.200 -0.016 0.000 0.790 54 S HN 1.462 nan 8.310 nan 0.000 0.504 55 G N 0.331 109.131 108.800 0.000 0.000 2.157 55 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.239 55 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.239 55 G C -0.036 174.874 174.900 0.017 0.000 0.982 55 G CA -0.101 45.003 45.100 0.006 0.000 0.650 55 G HN 0.671 nan 8.290 nan 0.000 0.527 56 V N 1.615 121.542 119.914 0.022 0.000 2.530 56 V HA 0.637 4.751 4.120 -0.010 0.000 0.282 56 V C 1.217 177.357 176.094 0.077 0.000 1.048 56 V CA -0.192 62.126 62.300 0.030 0.000 0.997 56 V CB 1.142 32.969 31.823 0.006 0.000 0.987 56 V HN 1.173 nan 8.190 nan 0.000 0.477 57 A N 5.110 127.976 122.820 0.076 0.000 2.540 57 A HA 0.314 4.628 4.320 -0.010 0.000 0.239 57 A C -0.275 177.424 177.584 0.192 0.000 1.061 57 A CA -0.029 52.076 52.037 0.114 0.000 0.758 57 A CB -0.274 18.774 19.000 0.079 0.000 0.991 57 A HN 0.634 nan 8.150 nan 0.000 0.502 58 Y N 1.321 121.606 120.300 -0.024 0.000 2.578 58 Y HA 0.268 4.813 4.550 -0.009 0.000 0.339 58 Y C 1.700 177.610 175.900 0.017 0.000 1.231 58 Y CA 0.666 58.758 58.100 -0.014 0.000 1.461 58 Y CB 0.419 38.870 38.460 -0.016 0.000 1.323 58 Y HN 0.862 nan 8.280 nan 0.000 0.590 59 T N -1.267 113.360 114.554 0.121 0.000 2.870 59 T HA 0.296 4.640 4.350 -0.010 0.000 0.277 59 T C 1.227 175.985 174.700 0.097 0.000 1.000 59 T CA -0.925 61.228 62.100 0.089 0.000 0.982 59 T CB 1.322 70.213 68.868 0.038 0.000 1.249 59 T HN 0.615 nan 8.240 nan 0.000 0.589 60 K N 0.140 120.587 120.400 0.079 0.000 2.113 60 K HA -0.138 4.176 4.320 -0.010 0.000 0.208 60 K C 1.912 178.554 176.600 0.070 0.000 1.047 60 K CA 1.936 58.272 56.287 0.082 0.000 0.928 60 K CB -0.476 32.061 32.500 0.061 0.000 0.716 60 K HN 0.696 nan 8.250 nan 0.000 0.446 61 S N -0.756 114.962 115.700 0.031 0.000 2.557 61 S HA 0.086 4.550 4.470 -0.010 0.000 0.223 61 S C 0.507 175.079 174.600 -0.046 0.000 0.969 61 S CA -0.596 57.609 58.200 0.008 0.000 0.927 61 S CB 0.351 63.550 63.200 -0.002 0.000 0.806 61 S HN 0.072 nan 8.310 nan 0.000 0.489 65 G N -0.127 108.597 108.800 -0.127 0.000 2.636 65 G HA2 0.515 4.469 3.960 -0.010 0.000 0.246 65 G HA3 0.515 4.469 3.960 -0.010 0.000 0.246 65 G C 0.041 174.892 174.900 -0.080 0.000 1.216 65 G CA 0.019 45.062 45.100 -0.095 0.000 0.854 65 G HN 0.725 nan 8.290 nan 0.000 0.572 66 A N 0.075 122.864 122.820 -0.053 0.000 2.498 66 A HA 0.598 4.913 4.320 -0.010 0.000 0.239 66 A C 1.086 178.665 177.584 -0.009 0.000 1.068 66 A CA 0.569 52.591 52.037 -0.026 0.000 0.766 66 A CB 0.285 19.278 19.000 -0.012 0.000 1.003 66 A HN 1.243 nan 8.150 nan 0.000 0.497 67 G N -0.340 108.466 108.800 0.010 0.000 3.075 67 G HA2 0.406 4.360 3.960 -0.010 0.000 0.156 67 G HA3 0.406 4.360 3.960 -0.010 0.000 0.156 67 G C 0.893 175.814 174.900 0.035 0.000 1.403 67 G CA 0.679 45.793 45.100 0.023 0.000 1.033 67 G HN 1.181 nan 8.290 nan 0.000 0.589 68 T N -1.819 112.762 114.554 0.045 0.000 3.010 68 T HA 0.402 4.747 4.350 -0.010 0.000 0.257 68 T C 0.816 175.566 174.700 0.084 0.000 1.020 68 T CA 0.359 62.492 62.100 0.055 0.000 0.938 68 T CB -0.484 68.411 68.868 0.045 0.000 1.049 68 T HN 0.662 nan 8.240 nan 0.000 0.522 69 I N -2.474 118.155 120.570 0.098 0.000 3.264 69 I HA 0.582 4.746 4.170 -0.010 0.000 0.315 69 I C -0.368 175.834 176.117 0.142 0.000 1.154 69 I CA -2.002 59.390 61.300 0.153 0.000 0.962 69 I CB 1.683 39.783 38.000 0.166 0.000 1.265 69 I HN -0.076 nan 8.210 nan 0.000 0.463 70 L N 0.872 122.195 121.223 0.166 0.000 3.865 70 L HA -0.200 4.134 4.340 -0.010 0.000 0.408 70 L C 0.015 176.948 176.870 0.105 0.000 1.209 70 L CA 0.258 55.087 54.840 -0.019 0.000 0.940 70 L CB -1.836 40.149 42.059 -0.123 0.000 1.971 70 L HN 0.789 nan 8.230 nan 0.000 0.899 71 N N -1.163 117.664 118.700 0.211 0.000 2.184 71 N HA 0.144 4.878 4.740 -0.010 0.000 0.206 71 N C 0.350 175.959 175.510 0.164 0.000 1.151 71 N CA 0.133 53.274 53.050 0.152 0.000 0.878 71 N CB 0.837 39.384 38.487 0.100 0.000 1.014 71 N HN 0.210 nan 8.380 nan 0.000 0.512 72 S N 0.418 116.284 115.700 0.277 0.000 2.616 72 S HA 0.122 4.587 4.470 -0.010 0.000 0.277 72 S C 0.039 174.592 174.600 -0.077 0.000 1.234 72 S CA -0.516 57.710 58.200 0.044 0.000 1.028 72 S CB 1.799 64.997 63.200 -0.003 0.000 0.988 72 S HN 0.058 nan 8.310 nan 0.000 0.522 73 D N 1.167 121.383 120.400 -0.307 0.000 2.713 73 D HA 0.160 4.794 4.640 -0.010 0.000 0.229 73 D C -0.913 175.109 176.300 -0.464 0.000 1.136 73 D CA -0.252 53.587 54.000 -0.268 0.000 1.010 73 D CB -0.785 39.892 40.800 -0.205 0.000 1.084 73 D HN 0.401 nan 8.370 nan 0.000 0.495 74 F N 1.310 121.125 119.950 -0.225 0.000 2.986 74 F HA 0.189 4.711 4.527 -0.009 0.000 0.297 74 F C 0.977 176.732 175.800 -0.076 0.000 1.210 74 F CA -0.869 56.971 58.000 -0.267 0.000 1.346 74 F CB -0.493 38.103 39.000 -0.673 0.000 1.007 74 F HN 0.033 nan 8.300 nan 0.000 0.512 75 N N 2.115 120.863 118.700 0.080 0.000 2.608 75 N HA -0.238 4.497 4.740 -0.010 0.000 0.273 75 N C -0.725 174.863 175.510 0.131 0.000 1.133 75 N CA 0.030 53.128 53.050 0.079 0.000 0.726 75 N CB -0.870 37.650 38.487 0.056 0.000 0.890 75 N HN 0.352 nan 8.380 nan 0.000 0.548 76 L N 1.645 122.961 121.223 0.155 0.000 2.462 76 L HA 0.225 4.559 4.340 -0.010 0.000 0.272 76 L C 1.014 177.916 176.870 0.053 0.000 1.166 76 L CA 0.356 55.281 54.840 0.141 0.000 0.880 76 L CB 0.405 42.537 42.059 0.122 0.000 1.142 76 L HN 0.399 nan 8.230 nan 0.000 0.473 77 R N 4.804 125.317 120.500 0.022 0.000 2.265 77 R HA 0.383 4.718 4.340 -0.010 0.000 0.319 77 R C -1.100 175.203 176.300 0.005 0.000 1.006 77 R CA -0.394 55.708 56.100 0.002 0.000 0.880 77 R CB 0.585 30.873 30.300 -0.019 0.000 1.077 77 R HN 0.704 nan 8.270 nan 0.000 0.454 78 Q N 3.605 123.414 119.800 0.014 0.000 2.290 78 Q HA 0.382 4.717 4.340 -0.010 0.000 0.269 78 Q C -1.485 174.536 176.000 0.035 0.000 1.016 78 Q CA -0.852 54.968 55.803 0.029 0.000 0.754 78 Q CB 2.792 31.534 28.738 0.007 0.000 1.247 78 Q HN 0.355 nan 8.270 nan 0.000 0.451 79 V N 1.172 121.126 119.914 0.067 0.000 2.623 79 V HA 0.801 4.916 4.120 -0.010 0.000 0.304 79 V C -0.769 175.395 176.094 0.117 0.000 1.054 79 V CA -0.731 61.609 62.300 0.066 0.000 0.882 79 V CB 1.749 33.602 31.823 0.050 0.000 1.002 79 V HN 0.813 nan 8.190 nan 0.000 0.424 80 A N 2.660 125.541 122.820 0.103 0.000 2.355 80 A HA 0.874 5.188 4.320 -0.010 0.000 0.324 80 A C -0.916 176.736 177.584 0.113 0.000 1.117 80 A CA -0.386 51.740 52.037 0.148 0.000 0.785 80 A CB 1.575 20.650 19.000 0.126 0.000 1.254 80 A HN 0.764 nan 8.150 nan 0.000 0.453 81 D N 1.257 121.738 120.400 0.135 0.000 2.517 81 D HA 0.202 4.836 4.640 -0.010 0.000 0.263 81 D C -1.042 175.335 176.300 0.129 0.000 1.233 81 D CA -0.322 53.742 54.000 0.107 0.000 0.849 81 D CB 0.071 40.920 40.800 0.082 0.000 1.261 81 D HN 0.440 nan 8.370 nan 0.000 0.516 82 N N 1.116 119.905 118.700 0.148 0.000 2.508 82 N HA 0.262 4.996 4.740 -0.010 0.000 0.285 82 N C -0.660 174.930 175.510 0.134 0.000 1.144 82 N CA -0.277 52.880 53.050 0.179 0.000 0.978 82 N CB 1.366 39.998 38.487 0.242 0.000 1.180 82 N HN 0.280 nan 8.380 nan 0.000 0.484 83 D N 1.937 122.412 120.400 0.124 0.000 2.446 83 D HA 0.161 4.795 4.640 -0.010 0.000 0.251 83 D C 0.482 176.831 176.300 0.081 0.000 1.137 83 D CA -0.439 53.611 54.000 0.082 0.000 0.890 83 D CB 0.635 41.464 40.800 0.047 0.000 1.071 83 D HN 0.145 nan 8.370 nan 0.000 0.528 84 L N 2.538 123.825 121.223 0.107 0.000 2.313 84 L HA 0.032 4.366 4.340 -0.010 0.000 0.214 84 L C 1.947 178.859 176.870 0.070 0.000 1.119 84 L CA 0.870 55.792 54.840 0.137 0.000 0.809 84 L CB -0.606 41.551 42.059 0.163 0.000 0.933 84 L HN 0.424 nan 8.230 nan 0.000 0.449 85 E N 0.371 120.593 120.200 0.037 0.000 2.107 85 E HA -0.123 4.221 4.350 -0.010 0.000 0.191 85 E C 1.912 178.492 176.600 -0.034 0.000 0.982 85 E CA 0.767 57.173 56.400 0.011 0.000 0.809 85 E CB 0.118 29.827 29.700 0.015 0.000 0.756 85 E HN 0.451 nan 8.360 nan 0.000 0.459 86 K N -0.570 119.797 120.400 -0.055 0.000 2.356 86 K HA 0.123 4.437 4.320 -0.010 0.000 0.195 86 K C 0.658 177.123 176.600 -0.225 0.000 1.037 86 K CA 0.555 56.783 56.287 -0.099 0.000 1.014 86 K CB 0.631 33.094 32.500 -0.061 0.000 0.815 86 K HN 0.172 nan 8.250 nan 0.000 0.507 87 G N 2.309 110.910 108.800 -0.332 0.000 2.303 87 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.260 87 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.260 87 G C -0.299 174.238 174.900 -0.605 0.000 1.106 87 G CA -0.311 44.233 45.100 -0.926 0.000 0.900 87 G HN 0.193 nan 8.290 nan 0.000 0.495 88 I N 0.312 120.803 120.570 -0.131 0.000 2.418 88 I HA 0.472 4.636 4.170 -0.010 0.000 0.287 88 I C 0.364 176.628 176.117 0.245 0.000 1.008 88 I CA -0.937 60.406 61.300 0.072 0.000 1.104 88 I CB 1.671 39.702 38.000 0.051 0.000 1.264 88 I HN -0.006 nan 8.210 nan 0.000 0.438 89 L N 5.818 127.253 121.223 0.353 0.000 2.287 89 L HA 0.475 4.809 4.340 -0.010 0.000 0.287 89 L C -0.519 176.567 176.870 0.360 0.000 1.022 89 L CA -0.382 54.705 54.840 0.412 0.000 0.814 89 L CB 1.361 43.721 42.059 0.502 0.000 1.217 89 L HN 0.579 nan 8.230 nan 0.000 0.420 90 N N 3.774 122.658 118.700 0.307 0.000 2.448 90 N HA 0.645 5.379 4.740 -0.010 0.000 0.279 90 N C -1.282 174.372 175.510 0.239 0.000 1.025 90 N CA -0.494 52.661 53.050 0.174 0.000 0.898 90 N CB 1.136 39.689 38.487 0.110 0.000 1.303 90 N HN 0.399 nan 8.380 nan 0.000 0.495 91 F N 0.739 120.759 119.950 0.117 0.000 2.613 91 F HA 0.693 5.214 4.527 -0.010 0.000 0.310 91 F C -0.757 175.090 175.800 0.078 0.000 1.085 91 F CA -1.098 56.956 58.000 0.090 0.000 0.945 91 F CB 1.527 40.583 39.000 0.094 0.000 1.298 91 F HN 0.218 nan 8.300 nan 0.000 0.455 92 S N 1.997 117.838 115.700 0.236 0.000 2.500 92 S HA 0.650 5.114 4.470 -0.010 0.000 0.301 92 S C -1.377 173.337 174.600 0.191 0.000 1.092 92 S CA -0.624 57.664 58.200 0.145 0.000 1.030 92 S CB 1.207 64.455 63.200 0.080 0.000 1.031 92 S HN 0.867 nan 8.310 nan 0.000 0.483 93 K N 2.744 123.238 120.400 0.156 0.000 2.615 93 K HA 0.696 5.010 4.320 -0.010 0.000 0.249 93 K C -1.623 174.948 176.600 -0.049 0.000 0.977 93 K CA -0.433 55.904 56.287 0.084 0.000 0.833 93 K CB 1.291 33.890 32.500 0.165 0.000 1.208 93 K HN 0.749 nan 8.250 nan 0.000 0.443 94 A N 3.603 126.343 122.820 -0.133 0.000 2.589 94 A HA 0.406 4.720 4.320 -0.010 0.000 0.296 94 A C -1.834 175.635 177.584 -0.191 0.000 1.062 94 A CA -0.721 51.166 52.037 -0.251 0.000 0.686 94 A CB 0.600 19.470 19.000 -0.217 0.000 1.282 94 A HN 0.649 nan 8.150 nan 0.000 0.404 95 Y N 1.273 121.457 120.300 -0.194 0.000 2.442 95 Y HA 0.256 4.803 4.550 -0.005 0.000 0.330 95 Y C 1.422 177.247 175.900 -0.126 0.000 1.129 95 Y CA -0.226 57.775 58.100 -0.165 0.000 1.365 95 Y CB 1.083 39.332 38.460 -0.351 0.000 1.233 95 Y HN 0.366 nan 8.280 nan 0.000 0.529 96 V N 0.794 120.774 119.914 0.110 0.000 2.949 96 V HA -0.096 4.018 4.120 -0.010 0.000 0.245 96 V C 0.764 176.883 176.094 0.042 0.000 1.086 96 V CA 0.767 63.089 62.300 0.037 0.000 1.097 96 V CB 0.296 32.132 31.823 0.021 0.000 0.762 96 V HN 0.624 nan 8.190 nan 0.000 0.470 97 S N 1.430 117.177 115.700 0.078 0.000 4.139 97 S HA 0.315 4.779 4.470 -0.010 0.000 0.215 97 S C 1.207 175.831 174.600 0.041 0.000 1.390 97 S CA -0.056 58.187 58.200 0.072 0.000 0.885 97 S CB -0.147 63.131 63.200 0.130 0.000 1.560 97 S HN 0.328 nan 8.310 nan 0.000 0.449 98 L N 0.766 121.998 121.223 0.016 0.000 2.156 98 L HA -0.068 4.266 4.340 -0.010 0.000 0.208 98 L C 2.512 179.332 176.870 -0.083 0.000 1.095 98 L CA 0.826 55.673 54.840 0.012 0.000 0.770 98 L CB -0.259 41.818 42.059 0.030 0.000 0.914 98 L HN 0.457 nan 8.230 nan 0.000 0.439 99 D N 0.537 120.889 120.400 -0.081 0.000 2.097 99 D HA -0.220 4.414 4.640 -0.010 0.000 0.195 99 D C 1.497 177.721 176.300 -0.127 0.000 0.989 99 D CA 1.484 55.410 54.000 -0.123 0.000 0.827 99 D CB 0.171 40.925 40.800 -0.075 0.000 0.966 99 D HN 0.258 nan 8.370 nan 0.000 0.456 100 D N -0.665 119.712 120.400 -0.039 0.000 2.117 100 D HA -0.171 4.463 4.640 -0.010 0.000 0.197 100 D C 1.863 178.109 176.300 -0.090 0.000 0.987 100 D CA 0.610 54.629 54.000 0.033 0.000 0.829 100 D CB -0.578 40.351 40.800 0.216 0.000 0.961 100 D HN 0.332 nan 8.370 nan 0.000 0.460 101 Y N 1.968 121.958 120.300 -0.517 0.000 2.145 101 Y HA -0.142 4.400 4.550 -0.013 0.000 0.286 101 Y C 2.238 177.819 175.900 -0.532 0.000 1.145 101 Y CA 1.515 59.045 58.100 -0.950 0.000 1.148 101 Y CB -0.178 37.768 38.460 -0.857 0.000 0.981 101 Y HN -0.158 nan 8.280 nan 0.000 0.507 102 R N -1.019 119.081 120.500 -0.667 0.000 2.105 102 R HA -0.147 4.187 4.340 -0.010 0.000 0.239 102 R C 2.105 177.980 176.300 -0.709 0.000 1.135 102 R CA 1.889 57.253 56.100 -1.226 0.000 0.967 102 R CB -0.717 28.876 30.300 -1.179 0.000 0.861 102 R HN 0.303 nan 8.270 nan 0.000 0.442 103 T N 0.886 115.205 114.554 -0.392 0.000 2.788 103 T HA -0.126 4.218 4.350 -0.010 0.000 0.268 103 T C 1.894 176.516 174.700 -0.130 0.000 1.044 103 T CA 1.341 63.315 62.100 -0.210 0.000 1.139 103 T CB -0.173 68.626 68.868 -0.115 0.000 0.867 103 T HN 0.378 nan 8.240 nan 0.000 0.454 104 A N 1.050 123.805 122.820 -0.108 0.000 2.019 104 A HA 0.404 4.718 4.320 -0.010 0.000 0.219 104 A C 1.827 179.411 177.584 -0.000 0.000 1.164 104 A CA 1.377 53.416 52.037 0.005 0.000 0.644 104 A CB -0.923 18.158 19.000 0.136 0.000 0.805 104 A HN 1.092 nan 8.150 nan 0.000 0.449 105 A N -2.688 120.103 122.820 -0.047 0.000 2.791 105 A HA 0.099 4.413 4.320 -0.010 0.000 0.292 105 A C 0.668 178.328 177.584 0.126 0.000 1.487 105 A CA 1.217 53.306 52.037 0.087 0.000 0.760 105 A CB -1.933 17.091 19.000 0.040 0.000 1.031 105 A HN 2.198 nan 8.150 nan 0.000 0.503 106 A N -0.147 122.741 122.820 0.114 0.000 3.453 106 A HA 0.623 4.937 4.320 -0.010 0.000 0.262 106 A C -1.855 175.766 177.584 0.062 0.000 1.026 106 A CA -0.290 51.798 52.037 0.085 0.000 0.938 106 A CB 0.473 19.537 19.000 0.108 0.000 1.246 106 A HN 0.585 nan 8.150 nan 0.000 0.546 107 P HA 0.147 nan 4.420 nan 0.000 0.268 107 P C -0.410 176.956 177.300 0.109 0.000 1.205 107 P CA 0.284 63.318 63.100 -0.110 0.000 0.771 107 P CB 0.739 32.118 31.700 -0.534 0.000 0.858 108 E N 1.900 122.307 120.200 0.345 0.000 1.856 108 E HA 0.032 4.376 4.350 -0.010 0.000 0.263 108 E C 0.778 177.521 176.600 0.238 0.000 1.137 108 E CA -0.015 56.575 56.400 0.315 0.000 1.007 108 E CB 0.105 30.069 29.700 0.439 0.000 1.117 108 E HN 0.438 nan 8.360 nan 0.000 0.438 109 Q N 0.433 120.284 119.800 0.086 0.000 2.398 109 Q HA 0.031 4.365 4.340 -0.010 0.000 0.204 109 Q C 0.128 176.072 176.000 -0.094 0.000 0.932 109 Q CA 0.713 56.512 55.803 -0.007 0.000 0.916 109 Q CB 0.643 29.356 28.738 -0.042 0.000 1.024 109 Q HN 0.176 nan 8.270 nan 0.000 0.504 110 T N -0.030 114.491 114.554 -0.055 0.000 2.971 110 T HA 0.653 4.997 4.350 -0.010 0.000 0.304 110 T C -0.386 174.291 174.700 -0.039 0.000 1.038 110 T CA -0.194 61.864 62.100 -0.070 0.000 1.007 110 T CB 1.928 70.775 68.868 -0.035 0.000 1.055 110 T HN 0.370 nan 8.240 nan 0.000 0.451 111 G N 1.191 109.956 108.800 -0.059 0.000 2.359 111 G HA2 0.363 4.317 3.960 -0.010 0.000 0.293 111 G HA3 0.363 4.317 3.960 -0.010 0.000 0.293 111 G C -1.238 173.645 174.900 -0.028 0.000 1.300 111 G CA -0.846 44.243 45.100 -0.019 0.000 0.888 111 G HN 0.659 nan 8.290 nan 0.000 0.541 112 T N 1.207 115.765 114.554 0.007 0.000 2.733 112 T HA 0.430 4.774 4.350 -0.010 0.000 0.294 112 T C 1.722 176.445 174.700 0.037 0.000 0.956 112 T CA 0.329 62.441 62.100 0.021 0.000 0.987 112 T CB 1.288 70.173 68.868 0.028 0.000 0.920 112 T HN 1.551 nan 8.240 nan 0.000 0.470 113 V N 0.887 120.830 119.914 0.048 0.000 2.951 113 V HA 0.635 4.749 4.120 -0.010 0.000 0.255 113 V C 0.679 176.831 176.094 0.097 0.000 1.088 113 V CA 0.671 63.027 62.300 0.093 0.000 1.109 113 V CB -0.859 31.046 31.823 0.136 0.000 0.724 113 V HN 0.947 nan 8.190 nan 0.000 0.471 114 A N -1.009 121.860 122.820 0.081 0.000 2.599 114 A HA 0.735 5.049 4.320 -0.010 0.000 0.294 114 A C -1.302 176.295 177.584 0.022 0.000 1.055 114 A CA -0.233 51.815 52.037 0.018 0.000 0.683 114 A CB 1.666 20.657 19.000 -0.015 0.000 1.278 114 A HN 0.490 nan 8.150 nan 0.000 0.412 115 V N 1.015 120.912 119.914 -0.029 0.000 2.638 115 V HA 0.639 4.753 4.120 -0.010 0.000 0.306 115 V C -0.698 175.356 176.094 -0.067 0.000 1.052 115 V CA -0.580 61.707 62.300 -0.022 0.000 0.885 115 V CB 1.808 33.620 31.823 -0.020 0.000 0.999 115 V HN 0.859 nan 8.190 nan 0.000 0.424 116 V N 4.701 124.559 119.914 -0.095 0.000 2.444 116 V HA 0.461 4.576 4.120 -0.010 0.000 0.294 116 V C -0.084 175.784 176.094 -0.376 0.000 1.022 116 V CA -0.992 61.137 62.300 -0.285 0.000 0.850 116 V CB 1.786 33.342 31.823 -0.444 0.000 0.992 116 V HN 0.780 nan 8.190 nan 0.000 0.426 117 K N 4.424 124.588 120.400 -0.394 0.000 2.201 117 K HA 0.626 4.940 4.320 -0.010 0.000 0.278 117 K C -1.354 174.939 176.600 -0.511 0.000 1.027 117 K CA -0.173 55.940 56.287 -0.290 0.000 0.909 117 K CB 1.360 33.776 32.500 -0.141 0.000 1.062 117 K HN 0.468 nan 8.250 nan 0.000 0.465 118 F N 1.811 121.665 119.950 -0.160 0.000 2.493 118 F HA 0.269 4.790 4.527 -0.009 0.000 0.329 118 F C 0.444 176.173 175.800 -0.118 0.000 1.126 118 F CA -0.946 56.937 58.000 -0.195 0.000 0.937 118 F CB 1.714 40.583 39.000 -0.220 0.000 1.146 118 F HN 0.279 nan 8.300 nan 0.000 0.442 119 K N 3.009 123.456 120.400 0.079 0.000 2.368 119 K HA 0.371 4.686 4.320 -0.010 0.000 0.282 119 K C -0.911 175.721 176.600 0.054 0.000 1.035 119 K CA -0.274 56.042 56.287 0.048 0.000 0.973 119 K CB 0.781 33.296 32.500 0.026 0.000 0.957 119 K HN 0.501 nan 8.250 nan 0.000 0.474 120 V N 7.576 127.508 119.914 0.031 0.000 2.408 120 V HA 0.050 4.164 4.120 -0.010 0.000 0.267 120 V C 1.130 177.231 176.094 0.012 0.000 1.047 120 V CA -0.138 62.169 62.300 0.011 0.000 0.937 120 V CB 0.837 32.661 31.823 0.001 0.000 0.999 120 V HN 0.825 nan 8.190 nan 0.000 0.472 121 L N 3.605 124.835 121.223 0.013 0.000 2.298 121 L HA 0.283 4.617 4.340 -0.010 0.000 0.209 121 L C 0.820 177.695 176.870 0.007 0.000 1.084 121 L CA 0.771 55.620 54.840 0.015 0.000 0.816 121 L CB -0.027 42.048 42.059 0.026 0.000 0.967 121 L HN 0.505 nan 8.230 nan 0.000 0.460 122 K N 0.290 120.690 120.400 0.000 0.000 2.469 122 K HA 0.265 4.579 4.320 -0.010 0.000 0.254 122 K C -0.883 175.711 176.600 -0.010 0.000 0.939 122 K CA -0.528 55.757 56.287 -0.004 0.000 0.812 122 K CB 2.672 35.169 32.500 -0.005 0.000 1.301 122 K HN -0.166 nan 8.250 nan 0.000 0.433 123 E N 3.642 123.836 120.200 -0.009 0.000 1.998 123 E HA 0.039 4.383 4.350 -0.010 0.000 0.257 123 E C -1.184 175.408 176.600 -0.014 0.000 1.038 123 E CA -0.103 56.290 56.400 -0.012 0.000 0.869 123 E CB 0.346 30.040 29.700 -0.009 0.000 1.135 123 E HN 0.567 nan 8.360 nan 0.000 0.430 124 E N 1.470 121.658 120.200 -0.019 0.000 2.407 124 E HA 0.254 4.598 4.350 -0.010 0.000 0.279 124 E C -1.057 175.527 176.600 -0.028 0.000 1.012 124 E CA -0.993 55.394 56.400 -0.021 0.000 0.800 124 E CB 0.721 30.410 29.700 -0.018 0.000 1.276 124 E HN 0.017 nan 8.360 nan 0.000 0.452 125 T N 1.478 116.016 114.554 -0.027 0.000 2.908 125 T HA 0.266 4.610 4.350 -0.010 0.000 0.301 125 T C -0.298 174.379 174.700 -0.040 0.000 1.019 125 T CA 0.350 62.431 62.100 -0.032 0.000 1.152 125 T CB 0.498 69.350 68.868 -0.027 0.000 0.966 125 T HN 0.420 nan 8.240 nan 0.000 0.540 126 S N 1.345 117.013 115.700 -0.052 0.000 2.537 126 S HA 0.635 5.099 4.470 -0.010 0.000 0.270 126 S C -0.741 173.810 174.600 -0.081 0.000 1.142 126 S CA -0.864 57.297 58.200 -0.064 0.000 0.870 126 S CB 1.329 64.486 63.200 -0.073 0.000 1.112 126 S HN 0.870 nan 8.310 nan 0.000 0.466 127 S N 3.159 118.811 115.700 -0.080 0.000 2.607 127 S HA 0.853 5.317 4.470 -0.010 0.000 0.303 127 S C -0.908 173.629 174.600 -0.104 0.000 1.086 127 S CA -0.749 57.400 58.200 -0.086 0.000 0.995 127 S CB 1.090 64.252 63.200 -0.063 0.000 1.084 127 S HN 0.636 nan 8.310 nan 0.000 0.507 128 I N 2.158 122.656 120.570 -0.120 0.000 2.499 128 I HA 0.547 4.711 4.170 -0.010 0.000 0.288 128 I C -0.504 175.518 176.117 -0.158 0.000 1.048 128 I CA -0.422 60.801 61.300 -0.128 0.000 1.062 128 I CB 2.174 40.071 38.000 -0.172 0.000 1.238 128 I HN 0.923 nan 8.210 nan 0.000 0.426 129 S N 4.446 120.052 115.700 -0.157 0.000 2.579 129 S HA 0.664 5.128 4.470 -0.010 0.000 0.272 129 S C -0.885 173.599 174.600 -0.194 0.000 1.141 129 S CA -0.882 57.202 58.200 -0.194 0.000 0.843 129 S CB 1.387 64.547 63.200 -0.066 0.000 1.122 129 S HN 0.315 nan 8.310 nan 0.000 0.468 130 F N 1.405 121.384 119.950 0.048 0.000 2.399 130 F HA 0.541 5.062 4.527 -0.010 0.000 0.342 130 F C 1.089 176.902 175.800 0.022 0.000 1.106 130 F CA -0.069 57.954 58.000 0.038 0.000 1.196 130 F CB 0.810 39.829 39.000 0.032 0.000 1.163 130 F HN 0.454 nan 8.300 nan 0.000 0.547 131 E N 1.735 122.059 120.200 0.207 0.000 2.314 131 E HA 0.199 4.543 4.350 -0.010 0.000 0.272 131 E C -1.336 175.311 176.600 0.079 0.000 0.884 131 E CA -0.858 55.606 56.400 0.106 0.000 0.753 131 E CB 2.075 31.814 29.700 0.066 0.000 1.213 131 E HN 0.463 nan 8.360 nan 0.000 0.432 132 D N 1.053 121.483 120.400 0.049 0.000 2.382 132 D HA 0.198 4.833 4.640 -0.010 0.000 0.240 132 D C -0.069 176.246 176.300 0.025 0.000 1.146 132 D CA 0.720 54.736 54.000 0.028 0.000 0.897 132 D CB 1.069 41.878 40.800 0.015 0.000 1.197 132 D HN 0.231 nan 8.370 nan 0.000 0.432 133 T N -1.443 113.122 114.554 0.019 0.000 2.956 133 T HA 0.228 4.572 4.350 -0.010 0.000 0.312 133 T C 1.212 175.920 174.700 0.014 0.000 1.151 133 T CA -0.485 61.626 62.100 0.019 0.000 1.024 133 T CB 1.190 70.074 68.868 0.025 0.000 1.140 133 T HN 0.358 nan 8.240 nan 0.000 0.473 134 T N 0.881 115.443 114.554 0.013 0.000 2.881 134 T HA -0.111 4.234 4.350 -0.010 0.000 0.270 134 T C 2.046 176.755 174.700 0.015 0.000 1.068 134 T CA 1.735 63.842 62.100 0.012 0.000 1.131 134 T CB -0.641 68.234 68.868 0.011 0.000 0.871 134 T HN 0.720 nan 8.240 nan 0.000 0.479 135 S N 0.521 116.232 115.700 0.018 0.000 2.547 135 S HA 0.135 4.599 4.470 -0.010 0.000 0.235 135 S C 0.693 175.306 174.600 0.022 0.000 0.980 135 S CA -0.098 58.115 58.200 0.021 0.000 0.941 135 S CB -0.316 62.899 63.200 0.025 0.000 0.763 135 S HN 0.406 nan 8.310 nan 0.000 0.532 136 V N 2.763 122.687 119.914 0.017 0.000 2.554 136 V HA 0.294 4.409 4.120 -0.010 0.000 0.258 136 V C -1.851 174.248 176.094 0.008 0.000 0.919 136 V CA -1.279 61.030 62.300 0.015 0.000 0.910 136 V CB 1.287 33.115 31.823 0.008 0.000 1.100 136 V HN 0.153 nan 8.190 nan 0.000 0.491 137 P HA -0.064 nan 4.420 nan 0.000 0.220 137 P C 0.716 178.015 177.300 -0.001 0.000 1.148 137 P CA 1.056 64.159 63.100 0.005 0.000 0.803 137 P CB 0.317 32.022 31.700 0.009 0.000 0.782 138 N N -0.031 118.668 118.700 -0.002 0.000 2.322 138 N HA 0.169 4.904 4.740 -0.010 0.000 0.216 138 N C 0.523 176.013 175.510 -0.033 0.000 1.144 138 N CA -0.013 53.029 53.050 -0.013 0.000 0.830 138 N CB 0.067 38.550 38.487 -0.005 0.000 1.034 138 N HN 0.133 nan 8.380 nan 0.000 0.484 139 A N 0.630 123.431 122.820 -0.031 0.000 2.386 139 A HA 0.384 4.698 4.320 -0.010 0.000 0.248 139 A C 0.360 177.919 177.584 -0.041 0.000 1.082 139 A CA -0.148 51.863 52.037 -0.043 0.000 0.789 139 A CB 0.285 19.264 19.000 -0.035 0.000 1.025 139 A HN 0.241 nan 8.150 nan 0.000 0.490 140 I N 1.891 122.434 120.570 -0.045 0.000 2.337 140 I HA 0.182 4.346 4.170 -0.010 0.000 0.285 140 I C -0.538 175.559 176.117 -0.034 0.000 1.041 140 I CA -0.209 61.050 61.300 -0.067 0.000 1.199 140 I CB 0.566 38.479 38.000 -0.146 0.000 1.370 140 I HN 0.672 nan 8.210 nan 0.000 0.470 141 D N 5.584 125.975 120.400 -0.014 0.000 2.686 141 D HA -0.202 4.433 4.640 -0.010 0.000 0.235 141 D C 1.133 177.477 176.300 0.072 0.000 1.160 141 D CA 1.695 55.715 54.000 0.033 0.000 0.645 141 D CB -0.968 39.860 40.800 0.046 0.000 1.039 141 D HN 1.094 nan 8.370 nan 0.000 0.423 142 G N -1.080 107.739 108.800 0.032 0.000 2.143 142 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.249 142 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.249 142 G C 0.363 175.200 174.900 -0.105 0.000 0.981 142 G CA 0.916 46.034 45.100 0.029 0.000 0.665 142 G HN 1.188 nan 8.290 nan 0.000 0.528 143 T N -2.402 112.069 114.554 -0.139 0.000 2.861 143 T HA 0.715 5.060 4.350 -0.010 0.000 0.287 143 T C -0.689 173.928 174.700 -0.138 0.000 1.003 143 T CA -0.458 61.494 62.100 -0.246 0.000 0.977 143 T CB 2.900 71.613 68.868 -0.258 0.000 0.996 143 T HN 0.928 nan 8.240 nan 0.000 0.448 144 V N 4.605 124.393 119.914 -0.209 0.000 2.443 144 V HA 0.495 4.609 4.120 -0.010 0.000 0.293 144 V C -0.418 175.427 176.094 -0.414 0.000 1.021 144 V CA -0.811 61.309 62.300 -0.301 0.000 0.848 144 V CB 1.280 32.909 31.823 -0.324 0.000 0.998 144 V HN 0.874 nan 8.190 nan 0.000 0.424 145 L N 4.843 125.811 121.223 -0.425 0.000 2.334 145 L HA 0.694 5.028 4.340 -0.010 0.000 0.276 145 L C -0.999 175.587 176.870 -0.473 0.000 1.014 145 L CA -0.366 54.291 54.840 -0.304 0.000 0.815 145 L CB 1.877 43.793 42.059 -0.239 0.000 1.268 145 L HN 0.431 nan 8.230 nan 0.000 0.428 146 F N 0.217 120.142 119.950 -0.042 0.000 2.522 146 F HA 0.342 4.864 4.527 -0.008 0.000 0.324 146 F C 0.337 176.090 175.800 -0.077 0.000 1.077 146 F CA -0.834 57.127 58.000 -0.065 0.000 0.944 146 F CB 1.672 40.608 39.000 -0.108 0.000 1.175 146 F HN 0.516 nan 8.300 nan 0.000 0.468 147 D N 0.366 120.883 120.400 0.194 0.000 2.506 147 D HA 0.036 4.670 4.640 -0.010 0.000 0.272 147 D C 0.470 176.931 176.300 0.267 0.000 1.214 147 D CA -0.717 53.369 54.000 0.142 0.000 1.067 147 D CB 0.355 41.211 40.800 0.093 0.000 1.117 147 D HN 0.577 nan 8.370 nan 0.000 0.578 148 W N -0.392 120.969 121.300 0.103 0.000 3.292 148 W HA 0.294 4.950 4.660 -0.006 0.000 0.263 148 W C -0.040 176.514 176.519 0.059 0.000 1.318 148 W CA -0.694 56.723 57.345 0.120 0.000 1.663 148 W CB -1.491 28.033 29.460 0.107 0.000 1.114 148 W HN 0.114 nan 8.180 nan 0.000 0.706 149 N N 0.575 119.507 118.700 0.388 0.000 2.236 149 N HA 0.147 4.881 4.740 -0.010 0.000 0.196 149 N C 1.656 177.242 175.510 0.127 0.000 1.114 149 N CA 1.059 54.219 53.050 0.183 0.000 0.859 149 N CB 0.284 38.877 38.487 0.177 0.000 0.982 149 N HN 0.338 nan 8.380 nan 0.000 0.493 150 G N 0.841 109.729 108.800 0.146 0.000 2.157 150 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.248 150 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.248 150 G C -0.564 174.445 174.900 0.181 0.000 0.979 150 G CA -0.131 45.015 45.100 0.077 0.000 0.650 150 G HN 0.242 nan 8.290 nan 0.000 0.529 151 D N -0.009 120.527 120.400 0.226 0.000 2.210 151 D HA 0.407 5.041 4.640 -0.010 0.000 0.249 151 D C 0.833 177.296 176.300 0.272 0.000 1.062 151 D CA -0.483 53.652 54.000 0.225 0.000 0.891 151 D CB 1.113 42.000 40.800 0.146 0.000 1.186 151 D HN 0.388 nan 8.370 nan 0.000 0.432 152 R N 1.854 122.476 120.500 0.204 0.000 2.537 152 R HA 0.179 4.513 4.340 -0.010 0.000 0.280 152 R C -0.125 176.168 176.300 -0.013 0.000 1.058 152 R CA -0.210 55.868 56.100 -0.036 0.000 1.057 152 R CB 0.313 30.570 30.300 -0.072 0.000 0.973 152 R HN 0.415 nan 8.270 nan 0.000 0.438 153 I N 5.348 125.889 120.570 -0.048 0.000 2.308 153 I HA 0.022 4.186 4.170 -0.010 0.000 0.293 153 I C 0.857 177.028 176.117 0.089 0.000 1.078 153 I CA 0.185 61.514 61.300 0.048 0.000 1.292 153 I CB 1.441 39.483 38.000 0.069 0.000 1.423 153 I HN 0.687 nan 8.210 nan 0.000 0.493 154 Q N 4.002 123.831 119.800 0.047 0.000 2.392 154 Q HA 0.108 4.443 4.340 -0.010 0.000 0.203 154 Q C 0.170 176.147 176.000 -0.037 0.000 0.917 154 Q CA 0.043 55.848 55.803 0.004 0.000 0.939 154 Q CB 0.502 29.237 28.738 -0.005 0.000 1.063 154 Q HN 0.837 nan 8.270 nan 0.000 0.516 155 S N -3.230 112.458 115.700 -0.019 0.000 2.615 155 S HA 0.603 5.067 4.470 -0.010 0.000 0.268 155 S C 0.332 174.913 174.600 -0.031 0.000 1.146 155 S CA -0.243 57.905 58.200 -0.087 0.000 0.818 155 S CB 1.280 64.448 63.200 -0.053 0.000 1.111 155 S HN 0.269 nan 8.310 nan 0.000 0.465 156 G N -0.196 108.557 108.800 -0.079 0.000 2.176 156 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.232 156 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.232 156 G C -0.297 174.637 174.900 0.056 0.000 0.986 156 G CA 0.467 45.566 45.100 -0.002 0.000 0.643 156 G HN 2.029 nan 8.290 nan 0.000 0.522 157 Y N 0.282 120.562 120.300 -0.034 0.000 2.446 157 Y HA 0.841 5.385 4.550 -0.009 0.000 0.345 157 Y C 0.079 175.961 175.900 -0.029 0.000 0.984 157 Y CA -1.088 56.990 58.100 -0.036 0.000 1.058 157 Y CB 1.572 40.001 38.460 -0.051 0.000 1.220 157 Y HN 0.243 nan 8.280 nan 0.000 0.455 158 S N 1.974 117.727 115.700 0.088 0.000 2.565 158 S HA 0.485 4.950 4.470 -0.010 0.000 0.274 158 S C -0.836 173.843 174.600 0.133 0.000 1.309 158 S CA -0.623 57.598 58.200 0.034 0.000 1.043 158 S CB 0.407 63.633 63.200 0.043 0.000 0.939 158 S HN 0.603 nan 8.310 nan 0.000 0.504 159 V N 7.196 127.158 119.914 0.080 0.000 2.304 159 V HA 0.343 4.458 4.120 -0.010 0.000 0.269 159 V C -0.046 176.120 176.094 0.121 0.000 1.036 159 V CA -0.387 62.005 62.300 0.155 0.000 0.840 159 V CB 0.270 32.181 31.823 0.147 0.000 1.036 159 V HN 0.747 nan 8.190 nan 0.000 0.466 160 I N 6.720 127.366 120.570 0.126 0.000 2.337 160 I HA 0.424 4.588 4.170 -0.010 0.000 0.291 160 I C 0.308 176.468 176.117 0.072 0.000 1.046 160 I CA 0.181 61.528 61.300 0.079 0.000 1.324 160 I CB 0.461 38.499 38.000 0.064 0.000 1.409 160 I HN 0.748 nan 8.210 nan 0.000 0.494 161 Q N 7.019 126.845 119.800 0.044 0.000 2.630 161 Q HA 0.637 4.971 4.340 -0.010 0.000 0.295 161 Q C -2.843 173.159 176.000 0.003 0.000 0.944 161 Q CA -1.609 54.204 55.803 0.017 0.000 0.766 161 Q CB 1.226 29.975 28.738 0.019 0.000 1.471 161 Q HN 0.328 nan 8.270 nan 0.000 0.416 162 P HA 0.528 nan 4.420 nan 0.000 0.282 162 P C -1.279 175.995 177.300 -0.043 0.000 1.259 162 P CA -0.525 62.553 63.100 -0.036 0.000 0.826 162 P CB 1.107 32.784 31.700 -0.037 0.000 1.064 163 A N 1.163 123.942 122.820 -0.068 0.000 2.328 163 A HA 0.546 4.860 4.320 -0.010 0.000 0.284 163 A C -0.308 177.234 177.584 -0.070 0.000 1.160 163 A CA -0.402 51.597 52.037 -0.064 0.000 0.818 163 A CB 0.165 19.119 19.000 -0.078 0.000 1.087 163 A HN 0.349 nan 8.150 nan 0.000 0.504 164 V N 3.771 123.652 119.914 -0.056 0.000 2.638 164 V HA 0.389 4.503 4.120 -0.010 0.000 0.306 164 V C -0.644 175.418 176.094 -0.054 0.000 1.052 164 V CA -0.480 61.786 62.300 -0.057 0.000 0.885 164 V CB 1.580 33.377 31.823 -0.043 0.000 0.999 164 V HN 0.859 nan 8.190 nan 0.000 0.424 165 I N 4.287 124.818 120.570 -0.065 0.000 2.437 165 I HA 0.561 4.725 4.170 -0.010 0.000 0.298 165 I C 0.661 176.752 176.117 -0.043 0.000 0.984 165 I CA 0.486 61.754 61.300 -0.055 0.000 1.214 165 I CB 1.001 38.959 38.000 -0.071 0.000 1.365 165 I HN 0.758 nan 8.210 nan 0.000 0.469 166 N N 4.607 123.288 118.700 -0.032 0.000 2.740 166 N HA -0.219 4.515 4.740 -0.010 0.000 0.248 166 N C 0.795 176.290 175.510 -0.024 0.000 1.062 166 N CA 0.853 53.888 53.050 -0.025 0.000 0.704 166 N CB -1.140 37.332 38.487 -0.026 0.000 0.968 166 N HN 0.636 nan 8.380 nan 0.000 0.547 167 L N 0.957 122.165 121.223 -0.024 0.000 2.127 167 L HA -0.135 4.199 4.340 -0.010 0.000 0.211 167 L C 1.305 178.165 176.870 -0.017 0.000 1.089 167 L CA 1.839 56.666 54.840 -0.022 0.000 0.757 167 L CB -0.374 41.673 42.059 -0.020 0.000 0.899 167 L HN 0.384 nan 8.230 nan 0.000 0.434 171 K N 2.001 122.394 120.400 -0.011 0.000 2.032 171 K HA -0.151 4.163 4.320 -0.010 0.000 0.209 171 K C 1.765 178.359 176.600 -0.010 0.000 1.048 171 K CA 1.928 58.209 56.287 -0.010 0.000 0.927 171 K CB -0.108 32.386 32.500 -0.009 0.000 0.712 171 K HN 0.470 nan 8.250 nan 0.000 0.441 172 A N 0.922 123.736 122.820 -0.010 0.000 2.024 172 A HA -0.071 4.243 4.320 -0.010 0.000 0.220 172 A C 1.260 178.837 177.584 -0.011 0.000 1.164 172 A CA 1.364 53.395 52.037 -0.010 0.000 0.643 172 A CB -0.259 18.735 19.000 -0.009 0.000 0.806 172 A HN 0.344 nan 8.150 nan 0.000 0.451 173 S N 0.000 115.692 115.700 -0.013 0.000 2.498 173 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 173 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 173 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517