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 1z22_1_A DATA FIRST_RESID 8 DATA SEQUENCE VAIKMVVVGN GAVGKSSMIQ RYCKGIFTKD YKKTIGVDFL ERQIQVNDED DATA SEQUENCE VRLMLWDTAG QEEFDAITKA YYRGAQACVL VFSTTDRESF EAISSWREKV DATA SEQUENCE VAEVGDIPTA LVQNKIDLLD DSCIKNEEAE GLAKRLKLRF YRTSVKEDLN DATA SEQUENCE VSEVFKYLAE KHLQ 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.114 176.094 0.034 0.000 1.182 8 V CA 0.000 62.319 62.300 0.031 0.000 1.235 8 V CB 0.000 31.843 31.823 0.033 0.000 1.184 9 A N 7.495 130.333 122.820 0.030 0.000 2.340 9 A HA 0.996 5.320 4.320 0.006 0.000 0.331 9 A C -0.767 176.822 177.584 0.008 0.000 1.140 9 A CA -0.697 51.348 52.037 0.013 0.000 0.801 9 A CB 1.475 20.468 19.000 -0.012 0.000 1.234 9 A HN 0.966 nan 8.150 nan 0.000 0.469 10 I N 1.464 122.025 120.570 -0.015 0.000 2.447 10 I HA 0.343 4.517 4.170 0.006 0.000 0.287 10 I C -0.114 175.958 176.117 -0.076 0.000 1.023 10 I CA -0.510 60.740 61.300 -0.083 0.000 1.083 10 I CB 2.014 39.977 38.000 -0.062 0.000 1.245 10 I HN 0.710 nan 8.210 nan 0.000 0.434 11 K N 7.834 128.161 120.400 -0.121 0.000 2.211 11 K HA 0.687 5.010 4.320 0.006 0.000 0.275 11 K C -1.134 175.424 176.600 -0.070 0.000 1.024 11 K CA -0.400 55.839 56.287 -0.081 0.000 0.887 11 K CB 1.014 33.413 32.500 -0.168 0.000 1.084 11 K HN 0.624 nan 8.250 nan 0.000 0.463 12 M N 4.452 124.072 119.600 0.033 0.000 2.464 12 M HA 0.285 4.768 4.480 0.006 0.000 0.308 12 M C -0.772 175.582 176.300 0.090 0.000 1.127 12 M CA -1.339 53.995 55.300 0.057 0.000 0.913 12 M CB 2.106 34.790 32.600 0.139 0.000 1.689 12 M HN 0.382 nan 8.290 nan 0.000 0.445 13 V N 0.698 120.630 119.914 0.030 0.000 2.547 13 V HA 0.764 4.888 4.120 0.006 0.000 0.299 13 V C -0.483 175.630 176.094 0.032 0.000 1.040 13 V CA -0.748 61.547 62.300 -0.008 0.000 0.913 13 V CB 1.597 33.308 31.823 -0.188 0.000 0.992 13 V HN 0.637 nan 8.190 nan 0.000 0.449 14 V N 4.533 124.465 119.914 0.030 0.000 2.384 14 V HA 0.620 4.743 4.120 0.006 0.000 0.287 14 V C -0.166 175.881 176.094 -0.079 0.000 1.020 14 V CA -0.373 61.939 62.300 0.020 0.000 0.850 14 V CB 1.464 33.337 31.823 0.083 0.000 0.987 14 V HN 0.799 nan 8.190 nan 0.000 0.436 15 V N 3.627 123.464 119.914 -0.129 0.000 2.638 15 V HA 1.035 5.159 4.120 0.006 0.000 0.306 15 V C 0.371 176.163 176.094 -0.503 0.000 1.052 15 V CA 0.154 62.261 62.300 -0.322 0.000 0.885 15 V CB 1.499 33.227 31.823 -0.158 0.000 0.999 15 V HN 1.187 nan 8.190 nan 0.000 0.424 16 G N 3.123 111.380 108.800 -0.905 0.000 2.321 16 G HA2 0.245 4.208 3.960 0.006 0.000 0.298 16 G HA3 0.245 4.208 3.960 0.006 0.000 0.298 16 G C -1.475 173.226 174.900 -0.333 0.000 1.385 16 G CA -0.969 43.689 45.100 -0.736 0.000 0.856 16 G HN 0.540 nan 8.290 nan 0.000 0.584 17 N N -0.430 118.368 118.700 0.164 0.000 2.340 17 N HA 0.443 5.187 4.740 0.006 0.000 0.236 17 N C 1.099 176.712 175.510 0.172 0.000 1.296 17 N CA 0.915 54.161 53.050 0.327 0.000 0.896 17 N CB 0.399 39.095 38.487 0.348 0.000 1.127 17 N HN 0.970 nan 8.380 nan 0.000 0.442 18 G N -0.792 108.114 108.800 0.177 0.000 2.414 18 G HA2 0.360 4.324 3.960 0.006 0.000 0.236 18 G HA3 0.360 4.324 3.960 0.006 0.000 0.236 18 G C 0.608 175.573 174.900 0.107 0.000 1.293 18 G CA 0.291 45.463 45.100 0.120 0.000 0.869 18 G HN 0.992 nan 8.290 nan 0.000 0.556 19 A N -0.005 122.865 122.820 0.083 0.000 3.021 19 A HA -0.214 4.110 4.320 0.006 0.000 0.257 19 A C 1.870 179.506 177.584 0.087 0.000 1.277 19 A CA 2.084 54.169 52.037 0.079 0.000 1.012 19 A CB -2.241 16.806 19.000 0.079 0.000 1.147 19 A HN 2.222 nan 8.150 nan 0.000 0.861 20 V N -3.611 116.356 119.914 0.089 0.000 3.041 20 V HA 0.477 4.601 4.120 0.006 0.000 0.260 20 V C 1.893 178.024 176.094 0.062 0.000 1.105 20 V CA 1.586 63.939 62.300 0.087 0.000 1.125 20 V CB -0.281 31.604 31.823 0.103 0.000 0.730 20 V HN 2.517 nan 8.190 nan 0.000 0.479 21 G N 0.007 108.847 108.800 0.067 0.000 2.145 21 G HA2 -0.184 3.780 3.960 0.006 0.000 0.145 21 G HA3 -0.184 3.780 3.960 0.006 0.000 0.145 21 G C 0.510 175.453 174.900 0.071 0.000 1.017 21 G CA 0.249 45.396 45.100 0.079 0.000 0.682 21 G HN 0.468 nan 8.290 nan 0.000 0.504 22 K N 0.867 121.299 120.400 0.053 0.000 1.985 22 K HA -0.077 4.247 4.320 0.006 0.000 0.210 22 K C 2.909 179.551 176.600 0.069 0.000 1.047 22 K CA 1.976 58.294 56.287 0.051 0.000 0.932 22 K CB -0.292 32.220 32.500 0.019 0.000 0.716 22 K HN 0.546 nan 8.250 nan 0.000 0.439 23 S N 0.853 116.586 115.700 0.054 0.000 2.368 23 S HA -0.108 4.365 4.470 0.006 0.000 0.224 23 S C 2.198 176.829 174.600 0.052 0.000 1.029 23 S CA 1.464 59.689 58.200 0.043 0.000 0.988 23 S CB -0.345 62.868 63.200 0.022 0.000 0.838 23 S HN 0.079 nan 8.310 nan 0.000 0.462 24 S N 1.714 117.457 115.700 0.072 0.000 2.370 24 S HA -0.057 4.416 4.470 0.006 0.000 0.226 24 S C 1.825 176.518 174.600 0.155 0.000 1.033 24 S CA 1.597 59.869 58.200 0.121 0.000 1.011 24 S CB -0.533 62.788 63.200 0.202 0.000 0.852 24 S HN 0.580 nan 8.310 nan 0.000 0.457 25 M N 0.852 120.539 119.600 0.144 0.000 2.086 25 M HA -0.098 4.385 4.480 0.006 0.000 0.261 25 M C 1.786 178.201 176.300 0.193 0.000 1.067 25 M CA 1.603 57.010 55.300 0.179 0.000 1.116 25 M CB -0.291 32.416 32.600 0.178 0.000 1.348 25 M HN 0.270 nan 8.290 nan 0.000 0.407 26 I N -0.359 120.291 120.570 0.134 0.000 2.226 26 I HA -0.323 3.851 4.170 0.006 0.000 0.245 26 I C 2.571 178.705 176.117 0.027 0.000 1.100 26 I CA 1.476 62.810 61.300 0.056 0.000 1.374 26 I CB -0.593 37.425 38.000 0.030 0.000 1.057 26 I HN 0.488 nan 8.210 nan 0.000 0.413 27 Q N 0.985 120.806 119.800 0.035 0.000 2.079 27 Q HA -0.271 4.073 4.340 0.006 0.000 0.200 27 Q C 2.316 178.340 176.000 0.039 0.000 0.974 27 Q CA 1.550 57.360 55.803 0.011 0.000 0.840 27 Q CB 0.022 28.762 28.738 0.003 0.000 0.898 27 Q HN 0.222 nan 8.270 nan 0.000 0.430 28 R N -0.298 120.264 120.500 0.105 0.000 2.070 28 R HA -0.211 4.132 4.340 0.006 0.000 0.233 28 R C 2.007 178.374 176.300 0.111 0.000 1.137 28 R CA 2.002 58.177 56.100 0.126 0.000 0.945 28 R CB -1.224 29.176 30.300 0.167 0.000 0.845 28 R HN 0.419 nan 8.270 nan 0.000 0.430 29 Y N -0.181 120.101 120.300 -0.030 0.000 2.181 29 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 29 Y C 2.116 177.935 175.900 -0.135 0.000 1.146 29 Y CA 1.617 59.653 58.100 -0.106 0.000 1.164 29 Y CB -0.519 37.754 38.460 -0.311 0.000 0.982 29 Y HN 0.203 nan 8.280 nan 0.000 0.515 30 C N -0.309 118.872 119.300 -0.198 0.000 2.504 30 C HA 0.061 4.524 4.460 0.006 0.000 0.279 30 C C 2.241 177.119 174.990 -0.187 0.000 1.358 30 C CA 0.809 59.668 59.018 -0.265 0.000 1.747 30 C CB -0.553 27.082 27.740 -0.174 0.000 2.037 30 C HN 0.448 nan 8.230 nan 0.000 0.503 31 K N -0.546 119.785 120.400 -0.115 0.000 2.412 31 K HA 0.249 4.573 4.320 0.006 0.000 0.202 31 K C 1.326 177.892 176.600 -0.056 0.000 1.102 31 K CA 0.750 56.987 56.287 -0.084 0.000 1.027 31 K CB 0.606 33.067 32.500 -0.066 0.000 0.931 31 K HN 0.333 nan 8.250 nan 0.000 0.557 32 G N 2.071 110.848 108.800 -0.038 0.000 2.148 32 G HA2 -0.264 3.700 3.960 0.006 0.000 0.254 32 G HA3 -0.264 3.700 3.960 0.006 0.000 0.254 32 G C 0.038 174.955 174.900 0.029 0.000 0.981 32 G CA 0.301 45.397 45.100 -0.006 0.000 0.670 32 G HN 0.202 nan 8.290 nan 0.000 0.528 33 I N -0.744 119.850 120.570 0.041 0.000 2.648 33 I HA 0.752 4.926 4.170 0.006 0.000 0.304 33 I C -0.437 175.769 176.117 0.149 0.000 1.009 33 I CA -1.360 59.979 61.300 0.065 0.000 1.114 33 I CB 1.834 39.841 38.000 0.012 0.000 1.293 33 I HN 0.029 nan 8.210 nan 0.000 0.449 34 F N 3.046 122.992 119.950 -0.007 0.000 2.536 34 F HA 0.506 5.037 4.527 0.006 0.000 0.322 34 F C -0.618 175.179 175.800 -0.006 0.000 1.144 34 F CA -0.275 57.723 58.000 -0.003 0.000 0.924 34 F CB 1.661 40.661 39.000 0.001 0.000 1.181 34 F HN 0.301 nan 8.300 nan 0.000 0.438 35 T N 6.049 120.202 114.554 -0.668 0.000 2.743 35 T HA 0.389 4.742 4.350 0.006 0.000 0.292 35 T C 1.059 175.298 174.700 -0.767 0.000 0.972 35 T CA -0.036 61.753 62.100 -0.517 0.000 0.967 35 T CB 1.471 70.159 68.868 -0.300 0.000 0.926 35 T HN 0.798 nan 8.240 nan 0.000 0.459 36 K N 2.036 122.172 120.400 -0.439 0.000 2.062 36 K HA 0.007 4.331 4.320 0.006 0.000 0.205 36 K C 2.113 178.611 176.600 -0.170 0.000 1.051 36 K CA 1.846 57.979 56.287 -0.256 0.000 0.941 36 K CB -1.524 30.958 32.500 -0.031 0.000 0.719 36 K HN 0.806 nan 8.250 nan 0.000 0.440 37 D N -2.977 117.341 120.400 -0.137 0.000 2.183 37 D HA 0.123 4.767 4.640 0.006 0.000 0.203 37 D C 1.723 177.972 176.300 -0.085 0.000 0.969 37 D CA 2.864 56.813 54.000 -0.084 0.000 0.842 37 D CB -0.844 39.917 40.800 -0.064 0.000 0.957 37 D HN 1.757 nan 8.370 nan 0.000 0.484 38 Y N -2.784 117.444 120.300 -0.120 0.000 4.841 38 Y HA -0.038 4.516 4.550 0.006 0.000 0.242 38 Y C 1.445 177.306 175.900 -0.065 0.000 1.002 38 Y CA 1.687 59.729 58.100 -0.097 0.000 2.011 38 Y CB -2.688 35.729 38.460 -0.073 0.000 1.554 38 Y HN 1.328 nan 8.280 nan 0.000 0.618 39 K N 0.632 120.996 120.400 -0.061 0.000 2.110 39 K HA 0.677 5.001 4.320 0.006 0.000 0.260 39 K C 0.026 176.597 176.600 -0.047 0.000 1.126 39 K CA 0.852 57.112 56.287 -0.045 0.000 1.005 39 K CB -0.511 31.966 32.500 -0.039 0.000 1.336 39 K HN 2.281 nan 8.250 nan 0.000 0.369 40 K N -0.103 120.272 120.400 -0.043 0.000 2.185 40 K HA 0.860 5.183 4.320 0.006 0.000 0.240 40 K C 1.129 177.708 176.600 -0.036 0.000 0.983 40 K CA 0.220 56.480 56.287 -0.044 0.000 0.873 40 K CB 1.032 33.504 32.500 -0.047 0.000 1.118 40 K HN 0.893 nan 8.250 nan 0.000 0.441 41 T N -1.166 113.365 114.554 -0.038 0.000 3.177 41 T HA 0.536 4.889 4.350 0.006 0.000 0.262 41 T C 0.833 175.512 174.700 -0.035 0.000 0.959 41 T CA 1.279 63.359 62.100 -0.034 0.000 0.996 41 T CB -0.354 68.493 68.868 -0.034 0.000 1.185 41 T HN 1.666 nan 8.240 nan 0.000 0.486 42 I N 1.550 122.094 120.570 -0.044 0.000 2.530 42 I HA 0.863 5.036 4.170 0.006 0.000 0.297 42 I C 0.466 176.549 176.117 -0.056 0.000 1.011 42 I CA -0.987 60.283 61.300 -0.050 0.000 1.107 42 I CB 1.212 39.176 38.000 -0.060 0.000 1.285 42 I HN 0.439 nan 8.210 nan 0.000 0.436 43 G N 3.193 111.962 108.800 -0.053 0.000 2.348 43 G HA2 0.744 4.708 3.960 0.006 0.000 0.312 43 G HA3 0.744 4.708 3.960 0.006 0.000 0.312 43 G C -0.316 174.528 174.900 -0.093 0.000 1.126 43 G CA 0.244 45.313 45.100 -0.052 0.000 0.865 43 G HN 2.152 nan 8.290 nan 0.000 0.474 44 V N -0.429 119.413 119.914 -0.121 0.000 3.001 44 V HA 0.586 4.709 4.120 0.006 0.000 0.314 44 V C -0.158 175.805 176.094 -0.217 0.000 1.099 44 V CA -0.906 61.256 62.300 -0.230 0.000 0.989 44 V CB 2.423 34.055 31.823 -0.319 0.000 1.040 44 V HN 0.517 nan 8.190 nan 0.000 0.434 45 D N 1.150 121.316 120.400 -0.390 0.000 2.301 45 D HA 0.238 4.882 4.640 0.006 0.000 0.206 45 D C 0.061 175.855 176.300 -0.843 0.000 0.979 45 D CA 1.608 55.331 54.000 -0.463 0.000 0.874 45 D CB 0.640 41.169 40.800 -0.450 0.000 0.968 45 D HN 0.690 nan 8.370 nan 0.000 0.510 46 F N -0.908 118.487 119.950 -0.926 0.000 2.693 46 F HA 0.499 5.029 4.527 0.005 0.000 0.309 46 F C -1.643 173.858 175.800 -0.498 0.000 1.129 46 F CA -1.323 56.132 58.000 -0.909 0.000 0.948 46 F CB 0.881 38.944 39.000 -1.563 0.000 1.315 46 F HN -0.399 nan 8.300 nan 0.000 0.447 47 L N 1.539 122.634 121.223 -0.214 0.000 2.331 47 L HA 0.721 5.065 4.340 0.006 0.000 0.268 47 L C -0.599 176.288 176.870 0.028 0.000 1.015 47 L CA -0.849 53.890 54.840 -0.168 0.000 0.807 47 L CB 2.170 44.139 42.059 -0.150 0.000 1.293 47 L HN 0.933 nan 8.230 nan 0.000 0.451 48 E N 0.867 121.062 120.200 -0.008 0.000 2.446 48 E HA 0.796 5.149 4.350 0.006 0.000 0.276 48 E C -1.416 175.136 176.600 -0.079 0.000 0.969 48 E CA -1.157 55.251 56.400 0.014 0.000 0.800 48 E CB 2.755 32.519 29.700 0.107 0.000 1.341 48 E HN 0.631 nan 8.360 nan 0.000 0.460 49 R N -0.007 120.437 120.500 -0.094 0.000 2.687 49 R HA 0.258 4.602 4.340 0.006 0.000 0.265 49 R C -1.223 175.016 176.300 -0.101 0.000 1.048 49 R CA -1.067 54.946 56.100 -0.144 0.000 0.884 49 R CB 0.938 31.064 30.300 -0.291 0.000 1.258 49 R HN 0.363 nan 8.270 nan 0.000 0.469 50 Q N 0.813 120.561 119.800 -0.087 0.000 2.293 50 Q HA 0.593 4.937 4.340 0.006 0.000 0.251 50 Q C 0.042 176.012 176.000 -0.050 0.000 0.930 50 Q CA 0.265 56.039 55.803 -0.049 0.000 0.893 50 Q CB 1.537 30.253 28.738 -0.036 0.000 1.215 50 Q HN 0.637 nan 8.270 nan 0.000 0.425 51 I N -0.694 119.874 120.570 -0.003 0.000 2.828 51 I HA 0.722 4.895 4.170 0.006 0.000 0.302 51 I C -0.108 176.029 176.117 0.034 0.000 1.101 51 I CA -0.932 60.385 61.300 0.027 0.000 1.031 51 I CB 1.293 39.349 38.000 0.093 0.000 1.231 51 I HN 0.596 nan 8.210 nan 0.000 0.427 52 Q N 2.313 122.135 119.800 0.037 0.000 2.290 52 Q HA 0.796 5.139 4.340 0.006 0.000 0.259 52 Q C -0.720 175.307 176.000 0.046 0.000 0.941 52 Q CA -0.206 55.617 55.803 0.034 0.000 0.912 52 Q CB 1.063 29.816 28.738 0.025 0.000 1.244 52 Q HN 2.445 nan 8.270 nan 0.000 0.441 53 V N -2.617 117.323 119.914 0.042 0.000 2.733 53 V HA 0.839 4.962 4.120 0.006 0.000 0.306 53 V C 0.520 176.633 176.094 0.031 0.000 1.084 53 V CA -0.351 61.975 62.300 0.044 0.000 0.905 53 V CB 0.563 32.418 31.823 0.053 0.000 1.010 53 V HN 2.031 nan 8.190 nan 0.000 0.424 54 N N 0.730 119.447 118.700 0.028 0.000 2.708 54 N HA 0.064 4.808 4.740 0.006 0.000 0.251 54 N C 0.813 176.333 175.510 0.016 0.000 1.017 54 N CA 2.141 55.203 53.050 0.020 0.000 0.742 54 N CB -2.052 36.444 38.487 0.015 0.000 0.943 54 N HN 2.804 nan 8.380 nan 0.000 0.539 55 D N -4.267 116.144 120.400 0.018 0.000 2.699 55 D HA 0.468 5.112 4.640 0.006 0.000 0.239 55 D C 0.300 176.608 176.300 0.013 0.000 1.136 55 D CA 2.112 56.121 54.000 0.014 0.000 0.668 55 D CB -2.334 38.473 40.800 0.011 0.000 1.060 55 D HN 2.693 nan 8.370 nan 0.000 0.429 56 E N -0.308 119.902 120.200 0.017 0.000 2.356 56 E HA 0.607 4.961 4.350 0.006 0.000 0.275 56 E C -0.801 175.810 176.600 0.019 0.000 0.904 56 E CA -0.094 56.315 56.400 0.016 0.000 0.757 56 E CB 1.642 31.352 29.700 0.017 0.000 1.232 56 E HN 0.515 nan 8.360 nan 0.000 0.442 57 D N 1.035 121.444 120.400 0.015 0.000 2.494 57 D HA 0.442 5.085 4.640 0.006 0.000 0.217 57 D C -0.175 176.135 176.300 0.018 0.000 1.153 57 D CA 0.236 54.244 54.000 0.013 0.000 0.954 57 D CB 0.211 41.015 40.800 0.006 0.000 1.034 57 D HN 0.810 nan 8.370 nan 0.000 0.518 58 V N 3.359 123.289 119.914 0.027 0.000 2.498 58 V HA 0.394 4.517 4.120 0.006 0.000 0.279 58 V C 0.559 176.668 176.094 0.026 0.000 1.048 58 V CA -0.566 61.755 62.300 0.035 0.000 0.967 58 V CB 0.914 32.771 31.823 0.056 0.000 0.988 58 V HN 0.449 nan 8.190 nan 0.000 0.473 59 R N 5.029 125.541 120.500 0.020 0.000 2.204 59 R HA 0.563 4.906 4.340 0.006 0.000 0.341 59 R C -1.544 174.763 176.300 0.012 0.000 1.035 59 R CA -0.586 55.520 56.100 0.009 0.000 0.887 59 R CB 0.524 30.826 30.300 0.003 0.000 1.114 59 R HN 0.678 nan 8.270 nan 0.000 0.473 60 L N 5.708 126.943 121.223 0.020 0.000 2.276 60 L HA 0.366 4.710 4.340 0.006 0.000 0.286 60 L C -0.139 176.740 176.870 0.015 0.000 1.061 60 L CA 0.292 55.152 54.840 0.033 0.000 0.807 60 L CB 1.481 43.595 42.059 0.091 0.000 1.177 60 L HN 0.616 nan 8.230 nan 0.000 0.429 61 M N 5.643 125.249 119.600 0.011 0.000 2.125 61 M HA 0.481 4.964 4.480 0.006 0.000 0.321 61 M C -1.144 175.215 176.300 0.098 0.000 0.983 61 M CA -0.179 55.120 55.300 -0.000 0.000 0.934 61 M CB 1.360 33.848 32.600 -0.187 0.000 1.542 61 M HN 0.277 nan 8.290 nan 0.000 0.424 62 L N 2.986 124.252 121.223 0.071 0.000 2.280 62 L HA 0.532 4.876 4.340 0.006 0.000 0.287 62 L C -1.433 175.488 176.870 0.086 0.000 1.023 62 L CA -0.502 54.403 54.840 0.110 0.000 0.819 62 L CB 0.757 42.816 42.059 0.001 0.000 1.212 62 L HN 0.651 nan 8.230 nan 0.000 0.420 63 W N 1.903 123.168 121.300 -0.058 0.000 2.478 63 W HA 0.301 4.964 4.660 0.004 0.000 0.318 63 W C 0.087 176.590 176.519 -0.028 0.000 1.062 63 W CA -0.564 56.714 57.345 -0.112 0.000 1.210 63 W CB 1.046 30.323 29.460 -0.305 0.000 1.325 63 W HN 0.325 nan 8.180 nan 0.000 0.496 64 D N 1.640 122.189 120.400 0.248 0.000 2.347 64 D HA 0.090 4.733 4.640 0.006 0.000 0.235 64 D C 1.211 177.666 176.300 0.259 0.000 1.149 64 D CA -0.071 54.044 54.000 0.190 0.000 0.850 64 D CB 1.010 41.887 40.800 0.129 0.000 1.061 64 D HN 0.417 nan 8.370 nan 0.000 0.487 65 T N 1.479 116.066 114.554 0.055 0.000 3.148 65 T HA 0.240 4.593 4.350 0.006 0.000 0.253 65 T C 1.313 175.950 174.700 -0.105 0.000 1.134 65 T CA 0.242 62.279 62.100 -0.104 0.000 1.051 65 T CB -0.302 68.326 68.868 -0.400 0.000 0.959 65 T HN 0.722 nan 8.240 nan 0.000 0.525 66 A N 0.510 123.301 122.820 -0.048 0.000 2.826 66 A HA 0.076 4.399 4.320 0.006 0.000 0.274 66 A C 1.818 179.424 177.584 0.037 0.000 1.443 66 A CA 1.051 53.082 52.037 -0.011 0.000 0.833 66 A CB -2.403 16.587 19.000 -0.018 0.000 1.023 66 A HN 2.131 nan 8.150 nan 0.000 0.600 67 G N -4.053 104.756 108.800 0.015 0.000 2.180 67 G HA2 0.184 4.148 3.960 0.006 0.000 0.263 67 G HA3 0.184 4.148 3.960 0.006 0.000 0.263 67 G C 0.557 175.752 174.900 0.491 0.000 0.989 67 G CA 1.663 46.903 45.100 0.234 0.000 0.692 67 G HN 2.614 nan 8.290 nan 0.000 0.526 68 Q N -0.037 119.991 119.800 0.379 0.000 2.281 68 Q HA 0.619 4.963 4.340 0.006 0.000 0.267 68 Q C 1.077 177.459 176.000 0.638 0.000 1.053 68 Q CA 0.891 56.923 55.803 0.382 0.000 0.905 68 Q CB 0.138 29.002 28.738 0.210 0.000 1.195 68 Q HN 0.771 nan 8.270 nan 0.000 0.398 69 E N 1.259 121.710 120.200 0.418 0.000 2.140 69 E HA 0.085 4.438 4.350 0.006 0.000 0.191 69 E C 0.526 177.202 176.600 0.126 0.000 0.973 69 E CA 0.937 57.457 56.400 0.201 0.000 0.829 69 E CB 0.750 30.411 29.700 -0.065 0.000 0.781 69 E HN 0.856 nan 8.360 nan 0.000 0.466 70 E N 1.405 121.703 120.200 0.164 0.000 2.113 70 E HA 0.284 4.638 4.350 0.006 0.000 0.273 70 E C -0.959 175.828 176.600 0.311 0.000 0.924 70 E CA -0.583 55.866 56.400 0.082 0.000 0.764 70 E CB 0.195 29.910 29.700 0.025 0.000 1.104 70 E HN -0.033 nan 8.360 nan 0.000 0.406 71 F N 3.095 123.073 119.950 0.046 0.000 2.444 71 F HA 0.276 4.805 4.527 0.004 0.000 0.360 71 F C 0.781 176.613 175.800 0.052 0.000 1.106 71 F CA -1.635 56.409 58.000 0.073 0.000 1.170 71 F CB 0.295 39.334 39.000 0.065 0.000 1.113 71 F HN 0.653 nan 8.300 nan 0.000 0.521 72 D N 1.371 121.906 120.400 0.226 0.000 2.447 72 D HA 0.402 5.046 4.640 0.006 0.000 0.265 72 D C 1.194 177.573 176.300 0.132 0.000 1.250 72 D CA -0.334 53.749 54.000 0.138 0.000 1.046 72 D CB 0.295 41.150 40.800 0.090 0.000 1.095 72 D HN 0.368 nan 8.370 nan 0.000 0.555 73 A N -0.421 122.459 122.820 0.100 0.000 1.940 73 A HA -0.141 4.182 4.320 0.006 0.000 0.219 73 A C 2.292 179.940 177.584 0.108 0.000 1.176 73 A CA 1.382 53.477 52.037 0.097 0.000 0.631 73 A CB -1.068 17.979 19.000 0.079 0.000 0.814 73 A HN 0.606 nan 8.150 nan 0.000 0.446 74 I N -0.789 119.838 120.570 0.095 0.000 2.163 74 I HA -0.210 3.964 4.170 0.006 0.000 0.240 74 I C 2.625 178.793 176.117 0.085 0.000 1.081 74 I CA 1.752 63.120 61.300 0.113 0.000 1.353 74 I CB -0.759 37.279 38.000 0.062 0.000 1.054 74 I HN 0.237 nan 8.210 nan 0.000 0.407 75 T N 0.776 115.315 114.554 -0.024 0.000 2.720 75 T HA -0.218 4.136 4.350 0.006 0.000 0.268 75 T C 1.882 176.643 174.700 0.100 0.000 1.037 75 T CA 1.429 63.476 62.100 -0.088 0.000 1.144 75 T CB -0.222 68.604 68.868 -0.069 0.000 0.864 75 T HN 0.293 nan 8.240 nan 0.000 0.444 76 K N 0.979 121.478 120.400 0.165 0.000 2.097 76 K HA 0.033 4.357 4.320 0.006 0.000 0.206 76 K C 2.639 179.324 176.600 0.141 0.000 1.049 76 K CA 1.116 57.525 56.287 0.203 0.000 0.933 76 K CB -0.254 32.354 32.500 0.181 0.000 0.717 76 K HN 0.300 nan 8.250 nan 0.000 0.442 77 A N 0.554 123.444 122.820 0.118 0.000 1.930 77 A HA -0.168 4.156 4.320 0.006 0.000 0.217 77 A C 1.789 179.295 177.584 -0.131 0.000 1.175 77 A CA 1.184 53.242 52.037 0.036 0.000 0.627 77 A CB -0.653 18.416 19.000 0.116 0.000 0.815 77 A HN 0.229 nan 8.150 nan 0.000 0.443 78 Y N -1.348 118.804 120.300 -0.246 0.000 2.165 78 Y HA -0.247 4.308 4.550 0.008 0.000 0.286 78 Y C 2.227 177.761 175.900 -0.611 0.000 1.155 78 Y CA 1.702 59.532 58.100 -0.450 0.000 1.164 78 Y CB -0.836 37.497 38.460 -0.212 0.000 0.978 78 Y HN 0.470 nan 8.280 nan 0.000 0.513 79 Y N -0.844 119.364 120.300 -0.152 0.000 2.337 79 Y HA 0.064 4.617 4.550 0.005 0.000 0.293 79 Y C 1.981 177.768 175.900 -0.188 0.000 1.123 79 Y CA 0.594 58.599 58.100 -0.159 0.000 1.201 79 Y CB -0.519 37.891 38.460 -0.084 0.000 1.011 79 Y HN -0.091 nan 8.280 nan 0.000 0.545 80 R N 1.274 121.742 120.500 -0.052 0.000 2.502 80 R HA 0.360 4.704 4.340 0.006 0.000 0.292 80 R C 1.382 177.576 176.300 -0.176 0.000 0.998 80 R CA 0.424 56.474 56.100 -0.082 0.000 1.056 80 R CB -1.561 28.695 30.300 -0.074 0.000 0.939 80 R HN 0.822 nan 8.270 nan 0.000 0.411 81 G N -0.050 108.685 108.800 -0.108 0.000 2.162 81 G HA2 0.092 4.055 3.960 0.006 0.000 0.260 81 G HA3 0.092 4.055 3.960 0.006 0.000 0.260 81 G C 0.692 175.502 174.900 -0.150 0.000 0.976 81 G CA 0.613 45.639 45.100 -0.123 0.000 0.655 81 G HN 2.244 nan 8.290 nan 0.000 0.533 82 A N -0.463 122.271 122.820 -0.143 0.000 2.546 82 A HA 0.556 4.879 4.320 0.006 0.000 0.243 82 A C 1.091 178.619 177.584 -0.094 0.000 1.063 82 A CA 1.415 53.373 52.037 -0.131 0.000 0.757 82 A CB 0.239 19.202 19.000 -0.063 0.000 0.991 82 A HN 0.587 nan 8.150 nan 0.000 0.503 83 Q N 0.610 120.321 119.800 -0.149 0.000 2.350 83 Q HA 0.422 4.765 4.340 0.006 0.000 0.225 83 Q C 0.302 176.211 176.000 -0.151 0.000 0.878 83 Q CA 0.787 56.460 55.803 -0.217 0.000 0.935 83 Q CB 0.650 29.062 28.738 -0.543 0.000 1.099 83 Q HN 0.935 nan 8.270 nan 0.000 0.527 84 A N -0.407 122.361 122.820 -0.087 0.000 2.606 84 A HA 0.643 4.966 4.320 0.006 0.000 0.293 84 A C -1.794 175.803 177.584 0.022 0.000 1.082 84 A CA -0.677 51.348 52.037 -0.021 0.000 0.685 84 A CB 1.624 20.608 19.000 -0.026 0.000 1.284 84 A HN 0.167 nan 8.150 nan 0.000 0.408 85 C N 1.323 120.652 119.300 0.049 0.000 2.482 85 C HA 0.755 5.219 4.460 0.006 0.000 0.317 85 C C -1.064 173.960 174.990 0.057 0.000 1.197 85 C CA -0.279 58.781 59.018 0.070 0.000 1.432 85 C CB 0.532 28.338 27.740 0.110 0.000 2.062 85 C HN 0.844 nan 8.230 nan 0.000 0.471 86 V N 7.371 127.305 119.914 0.034 0.000 2.347 86 V HA 0.387 4.510 4.120 0.006 0.000 0.280 86 V C -0.064 176.043 176.094 0.022 0.000 1.021 86 V CA -0.264 62.031 62.300 -0.008 0.000 0.847 86 V CB 1.179 32.938 31.823 -0.106 0.000 0.990 86 V HN 0.762 nan 8.190 nan 0.000 0.444 87 L N 5.865 127.131 121.223 0.072 0.000 2.265 87 L HA 0.555 4.898 4.340 0.006 0.000 0.288 87 L C -0.473 176.472 176.870 0.125 0.000 1.058 87 L CA -0.397 54.501 54.840 0.097 0.000 0.809 87 L CB 1.512 43.678 42.059 0.179 0.000 1.179 87 L HN 0.390 nan 8.230 nan 0.000 0.429 88 V N 4.133 124.092 119.914 0.076 0.000 2.495 88 V HA 0.497 4.621 4.120 0.006 0.000 0.298 88 V C -0.266 175.957 176.094 0.216 0.000 1.031 88 V CA -0.645 61.704 62.300 0.082 0.000 0.871 88 V CB 1.404 33.227 31.823 -0.000 0.000 0.988 88 V HN 0.546 nan 8.190 nan 0.000 0.432 89 F N 1.680 121.718 119.950 0.147 0.000 2.618 89 F HA 0.882 5.413 4.527 0.005 0.000 0.332 89 F C 0.017 175.903 175.800 0.144 0.000 1.061 89 F CA -1.018 57.089 58.000 0.179 0.000 0.974 89 F CB 1.916 41.088 39.000 0.286 0.000 1.310 89 F HN 0.386 nan 8.300 nan 0.000 0.491 90 S N 0.074 115.949 115.700 0.292 0.000 2.475 90 S HA 0.303 4.776 4.470 0.006 0.000 0.298 90 S C 0.667 175.383 174.600 0.193 0.000 1.119 90 S CA -0.282 57.997 58.200 0.131 0.000 1.085 90 S CB 1.302 64.586 63.200 0.140 0.000 1.028 90 S HN 0.806 nan 8.310 nan 0.000 0.489 91 T N 2.866 117.453 114.554 0.056 0.000 2.778 91 T HA -0.119 4.234 4.350 0.006 0.000 0.269 91 T C 1.488 176.247 174.700 0.098 0.000 1.050 91 T CA 2.160 64.304 62.100 0.073 0.000 1.137 91 T CB -0.470 68.403 68.868 0.008 0.000 0.860 91 T HN 0.870 nan 8.240 nan 0.000 0.468 92 T N -1.014 113.597 114.554 0.095 0.000 3.214 92 T HA 0.305 4.658 4.350 0.006 0.000 0.264 92 T C -0.319 174.446 174.700 0.109 0.000 1.012 92 T CA -0.522 61.630 62.100 0.087 0.000 0.901 92 T CB 0.220 69.127 68.868 0.065 0.000 1.070 92 T HN 0.085 nan 8.240 nan 0.000 0.561 93 D N 0.523 121.016 120.400 0.155 0.000 2.375 93 D HA 0.325 4.968 4.640 0.006 0.000 0.241 93 D C 0.820 177.249 176.300 0.215 0.000 1.361 93 D CA -0.596 53.505 54.000 0.168 0.000 0.995 93 D CB 1.752 42.655 40.800 0.171 0.000 1.312 93 D HN -0.043 nan 8.370 nan 0.000 0.576 94 R N 2.345 122.949 120.500 0.173 0.000 2.075 94 R HA -0.055 4.288 4.340 0.006 0.000 0.232 94 R C 1.470 177.885 176.300 0.191 0.000 1.126 94 R CA 1.631 57.848 56.100 0.195 0.000 0.963 94 R CB 0.133 30.516 30.300 0.138 0.000 0.858 94 R HN 0.386 nan 8.270 nan 0.000 0.435 95 E N 0.230 120.515 120.200 0.141 0.000 2.118 95 E HA -0.187 4.166 4.350 0.006 0.000 0.195 95 E C 1.858 178.545 176.600 0.145 0.000 0.992 95 E CA 1.574 58.040 56.400 0.109 0.000 0.804 95 E CB -0.466 29.289 29.700 0.093 0.000 0.741 95 E HN 0.515 nan 8.360 nan 0.000 0.458 96 S N 0.829 116.659 115.700 0.217 0.000 2.382 96 S HA -0.161 4.313 4.470 0.006 0.000 0.228 96 S C 1.965 176.749 174.600 0.308 0.000 1.027 96 S CA 0.808 59.185 58.200 0.295 0.000 0.991 96 S CB -0.542 62.855 63.200 0.327 0.000 0.823 96 S HN 0.267 nan 8.310 nan 0.000 0.469 97 F N 2.520 122.496 119.950 0.044 0.000 2.146 97 F HA 0.151 4.682 4.527 0.006 0.000 0.298 97 F C 2.186 177.848 175.800 -0.231 0.000 1.096 97 F CA 1.599 59.380 58.000 -0.365 0.000 1.275 97 F CB -0.656 38.029 39.000 -0.525 0.000 1.008 97 F HN 0.225 nan 8.300 nan 0.000 0.480 98 E N 0.153 120.170 120.200 -0.305 0.000 2.150 98 E HA -0.119 4.235 4.350 0.006 0.000 0.193 98 E C 2.217 178.680 176.600 -0.228 0.000 0.985 98 E CA 0.895 57.075 56.400 -0.366 0.000 0.814 98 E CB -0.347 29.255 29.700 -0.164 0.000 0.752 98 E HN 0.470 nan 8.360 nan 0.000 0.466 99 A N 1.014 123.793 122.820 -0.069 0.000 2.172 99 A HA -0.117 4.206 4.320 0.006 0.000 0.216 99 A C 1.953 179.589 177.584 0.087 0.000 1.154 99 A CA 0.537 52.570 52.037 -0.007 0.000 0.701 99 A CB -0.322 18.750 19.000 0.119 0.000 0.789 99 A HN 0.125 nan 8.150 nan 0.000 0.465 100 I N 1.046 121.662 120.570 0.076 0.000 2.163 100 I HA -0.253 3.921 4.170 0.006 0.000 0.243 100 I C 2.885 179.072 176.117 0.117 0.000 1.085 100 I CA 2.187 63.593 61.300 0.176 0.000 1.347 100 I CB -1.437 36.596 38.000 0.055 0.000 1.044 100 I HN 0.546 nan 8.210 nan 0.000 0.408 101 S N -0.424 115.256 115.700 -0.034 0.000 2.399 101 S HA -0.173 4.300 4.470 0.006 0.000 0.231 101 S C 2.203 176.797 174.600 -0.010 0.000 1.022 101 S CA 1.537 59.721 58.200 -0.028 0.000 0.983 101 S CB -0.637 62.510 63.200 -0.088 0.000 0.803 101 S HN 0.414 nan 8.310 nan 0.000 0.480 102 S N 0.317 115.984 115.700 -0.055 0.000 2.368 102 S HA -0.046 4.428 4.470 0.006 0.000 0.224 102 S C 1.476 176.043 174.600 -0.056 0.000 1.029 102 S CA 0.991 59.122 58.200 -0.115 0.000 0.988 102 S CB -0.739 62.319 63.200 -0.236 0.000 0.838 102 S HN 0.784 nan 8.310 nan 0.000 0.462 103 W N 1.487 122.809 121.300 0.036 0.000 2.338 103 W HA -0.120 4.543 4.660 0.005 0.000 0.304 103 W C 2.773 179.347 176.519 0.092 0.000 1.212 103 W CA 1.210 58.611 57.345 0.094 0.000 1.264 103 W CB -0.308 29.228 29.460 0.128 0.000 1.142 103 W HN 0.276 nan 8.180 nan 0.000 0.512 104 R N 1.035 121.718 120.500 0.304 0.000 2.083 104 R HA -0.208 4.135 4.340 0.006 0.000 0.237 104 R C 2.380 178.759 176.300 0.132 0.000 1.137 104 R CA 2.757 58.975 56.100 0.197 0.000 0.951 104 R CB -1.056 29.325 30.300 0.135 0.000 0.851 104 R HN 0.238 nan 8.270 nan 0.000 0.434 105 E N 1.123 121.368 120.200 0.076 0.000 2.085 105 E HA -0.223 4.131 4.350 0.006 0.000 0.194 105 E C 1.926 178.534 176.600 0.014 0.000 0.994 105 E CA 1.833 58.246 56.400 0.022 0.000 0.801 105 E CB -0.565 29.120 29.700 -0.024 0.000 0.743 105 E HN 0.632 nan 8.360 nan 0.000 0.453 106 K N -0.202 120.218 120.400 0.033 0.000 2.057 106 K HA -0.055 4.269 4.320 0.006 0.000 0.207 106 K C 2.352 179.000 176.600 0.079 0.000 1.049 106 K CA 1.308 57.601 56.287 0.011 0.000 0.931 106 K CB -0.230 32.324 32.500 0.090 0.000 0.714 106 K HN 0.285 nan 8.250 nan 0.000 0.440 107 V N 0.926 120.942 119.914 0.170 0.000 2.307 107 V HA -0.206 3.917 4.120 0.006 0.000 0.245 107 V C 2.267 178.417 176.094 0.093 0.000 1.045 107 V CA 1.427 63.818 62.300 0.152 0.000 1.024 107 V CB -0.263 31.709 31.823 0.248 0.000 0.651 107 V HN 0.073 nan 8.190 nan 0.000 0.449 108 V N 0.479 120.442 119.914 0.082 0.000 2.343 108 V HA -0.264 3.860 4.120 0.006 0.000 0.247 108 V C 2.713 178.823 176.094 0.026 0.000 1.051 108 V CA 2.028 64.360 62.300 0.054 0.000 1.036 108 V CB -1.192 30.659 31.823 0.046 0.000 0.654 108 V HN 0.558 nan 8.190 nan 0.000 0.451 109 A N -0.292 122.530 122.820 0.004 0.000 1.933 109 A HA -0.242 4.082 4.320 0.006 0.000 0.218 109 A C 2.199 179.773 177.584 -0.017 0.000 1.175 109 A CA 2.091 54.114 52.037 -0.024 0.000 0.628 109 A CB -0.402 18.558 19.000 -0.066 0.000 0.814 109 A HN 0.549 nan 8.150 nan 0.000 0.444 110 E N -0.479 119.717 120.200 -0.006 0.000 2.051 110 E HA -0.074 4.279 4.350 0.006 0.000 0.189 110 E C 1.614 178.236 176.600 0.037 0.000 0.979 110 E CA 1.944 58.352 56.400 0.013 0.000 0.803 110 E CB 0.041 29.725 29.700 -0.027 0.000 0.761 110 E HN 0.583 nan 8.360 nan 0.000 0.451 111 V N -4.284 115.660 119.914 0.050 0.000 3.451 111 V HA 0.618 4.741 4.120 0.006 0.000 0.288 111 V C 0.842 176.965 176.094 0.048 0.000 1.502 111 V CA 0.313 62.649 62.300 0.060 0.000 1.026 111 V CB 0.009 31.887 31.823 0.092 0.000 0.840 111 V HN 0.302 nan 8.190 nan 0.000 0.437 112 G N 0.570 109.397 108.800 0.045 0.000 2.587 112 G HA2 0.129 4.093 3.960 0.006 0.000 0.212 112 G HA3 0.129 4.093 3.960 0.006 0.000 0.212 112 G C -0.089 174.841 174.900 0.050 0.000 1.327 112 G CA 0.303 45.427 45.100 0.040 0.000 0.898 112 G HN 1.378 nan 8.290 nan 0.000 0.551 113 D N 0.351 120.779 120.400 0.046 0.000 3.057 113 D HA 0.593 5.236 4.640 0.006 0.000 0.246 113 D C 1.182 177.516 176.300 0.056 0.000 1.238 113 D CA 0.402 54.433 54.000 0.051 0.000 0.949 113 D CB -0.711 40.115 40.800 0.043 0.000 1.086 113 D HN 1.167 nan 8.370 nan 0.000 0.487 114 I N -3.562 117.045 120.570 0.061 0.000 2.720 114 I HA 0.502 4.676 4.170 0.006 0.000 0.287 114 I C -2.410 173.743 176.117 0.061 0.000 1.090 114 I CA -2.159 59.177 61.300 0.059 0.000 1.384 114 I CB 0.590 38.620 38.000 0.050 0.000 1.420 114 I HN -0.135 nan 8.210 nan 0.000 0.575 115 P HA 0.059 nan 4.420 nan 0.000 0.260 115 P C -0.943 176.391 177.300 0.056 0.000 1.172 115 P CA 0.481 63.600 63.100 0.032 0.000 0.760 115 P CB 0.335 32.022 31.700 -0.022 0.000 0.773 116 T N 1.973 116.591 114.554 0.107 0.000 2.900 116 T HA 0.723 5.076 4.350 0.006 0.000 0.295 116 T C -0.698 174.136 174.700 0.223 0.000 1.044 116 T CA -0.487 61.697 62.100 0.139 0.000 0.995 116 T CB 1.963 70.912 68.868 0.135 0.000 1.072 116 T HN 0.302 nan 8.240 nan 0.000 0.473 117 A N 2.049 124.997 122.820 0.213 0.000 2.401 117 A HA 0.844 5.168 4.320 0.006 0.000 0.310 117 A C -1.259 176.456 177.584 0.218 0.000 1.075 117 A CA -0.709 51.488 52.037 0.267 0.000 0.746 117 A CB 1.187 20.368 19.000 0.300 0.000 1.277 117 A HN 0.714 nan 8.150 nan 0.000 0.425 118 L N 2.561 123.956 121.223 0.286 0.000 2.282 118 L HA 0.704 5.048 4.340 0.006 0.000 0.288 118 L C -1.012 176.086 176.870 0.380 0.000 1.033 118 L CA -0.116 54.942 54.840 0.364 0.000 0.807 118 L CB 1.510 43.837 42.059 0.447 0.000 1.209 118 L HN 0.392 nan 8.230 nan 0.000 0.423 119 V N 5.349 125.405 119.914 0.235 0.000 2.444 119 V HA 0.355 4.479 4.120 0.006 0.000 0.294 119 V C -0.284 175.669 176.094 -0.235 0.000 1.022 119 V CA -0.576 61.727 62.300 0.005 0.000 0.850 119 V CB 1.485 33.249 31.823 -0.097 0.000 0.992 119 V HN 0.814 nan 8.190 nan 0.000 0.426 120 Q N 5.149 124.711 119.800 -0.397 0.000 2.406 120 Q HA 0.274 4.618 4.340 0.006 0.000 0.242 120 Q C 0.049 175.786 176.000 -0.438 0.000 1.036 120 Q CA -0.008 55.291 55.803 -0.840 0.000 0.904 120 Q CB 0.493 28.934 28.738 -0.495 0.000 1.244 120 Q HN 0.854 nan 8.270 nan 0.000 0.478 121 N N 2.793 121.277 118.700 -0.360 0.000 2.434 121 N HA 0.098 4.841 4.740 0.006 0.000 0.266 121 N C -0.624 174.804 175.510 -0.135 0.000 1.223 121 N CA -0.092 52.845 53.050 -0.189 0.000 0.972 121 N CB 0.501 38.920 38.487 -0.112 0.000 1.207 121 N HN 0.643 nan 8.380 nan 0.000 0.525 122 K N 0.355 120.699 120.400 -0.093 0.000 3.192 122 K HA -0.182 4.142 4.320 0.006 0.000 0.278 122 K C 0.578 177.136 176.600 -0.069 0.000 1.164 122 K CA 0.091 56.339 56.287 -0.065 0.000 0.816 122 K CB -1.557 30.932 32.500 -0.019 0.000 1.256 122 K HN 0.487 nan 8.250 nan 0.000 0.497 123 I N 2.543 123.057 120.570 -0.094 0.000 2.850 123 I HA -0.193 3.980 4.170 0.006 0.000 0.266 123 I C 2.055 178.133 176.117 -0.064 0.000 1.257 123 I CA 1.632 62.884 61.300 -0.080 0.000 1.465 123 I CB -0.153 37.786 38.000 -0.103 0.000 1.091 123 I HN 0.293 nan 8.210 nan 0.000 0.467 124 D N 0.176 120.532 120.400 -0.073 0.000 2.263 124 D HA -0.219 4.425 4.640 0.006 0.000 0.208 124 D C 1.508 177.784 176.300 -0.041 0.000 0.971 124 D CA 1.070 55.031 54.000 -0.064 0.000 0.867 124 D CB -0.374 40.374 40.800 -0.088 0.000 0.929 124 D HN 0.405 nan 8.370 nan 0.000 0.492 125 L N 0.462 121.666 121.223 -0.032 0.000 2.685 125 L HA 0.150 4.493 4.340 0.006 0.000 0.233 125 L C 1.876 178.742 176.870 -0.007 0.000 1.173 125 L CA -0.390 54.442 54.840 -0.013 0.000 0.961 125 L CB 0.104 42.162 42.059 -0.000 0.000 1.217 125 L HN -0.057 nan 8.230 nan 0.000 0.478 126 L N 1.336 122.550 121.223 -0.014 0.000 2.127 126 L HA -0.242 4.101 4.340 0.006 0.000 0.211 126 L C 2.335 179.204 176.870 -0.002 0.000 1.089 126 L CA 2.005 56.840 54.840 -0.008 0.000 0.757 126 L CB -0.510 41.540 42.059 -0.014 0.000 0.899 126 L HN 0.486 nan 8.230 nan 0.000 0.434 127 D N -0.644 119.754 120.400 -0.003 0.000 2.265 127 D HA -0.204 4.439 4.640 0.006 0.000 0.208 127 D C 0.012 176.315 176.300 0.005 0.000 0.977 127 D CA 1.334 55.334 54.000 -0.000 0.000 0.871 127 D CB -0.697 40.102 40.800 -0.002 0.000 0.925 127 D HN 0.642 nan 8.370 nan 0.000 0.485 128 D N -0.400 120.004 120.400 0.008 0.000 2.861 128 D HA 0.191 4.834 4.640 0.006 0.000 0.357 128 D C -0.738 175.573 176.300 0.018 0.000 1.250 128 D CA -0.630 53.378 54.000 0.013 0.000 0.802 128 D CB 0.502 41.311 40.800 0.015 0.000 1.141 128 D HN -0.047 nan 8.370 nan 0.000 0.489 129 S N -0.580 115.130 115.700 0.016 0.000 2.565 129 S HA 0.183 4.656 4.470 0.006 0.000 0.274 129 S C 1.156 175.769 174.600 0.023 0.000 1.309 129 S CA -0.633 57.580 58.200 0.021 0.000 1.043 129 S CB 0.794 64.002 63.200 0.015 0.000 0.939 129 S HN 0.549 nan 8.310 nan 0.000 0.504 130 C N 4.172 123.494 119.300 0.037 0.000 2.539 130 C HA 0.341 4.804 4.460 0.006 0.000 0.268 130 C C 0.869 175.863 174.990 0.005 0.000 1.395 130 C CA -0.396 58.645 59.018 0.039 0.000 1.757 130 C CB -1.849 25.935 27.740 0.072 0.000 1.851 130 C HN 0.770 nan 8.230 nan 0.000 0.545 131 I N -0.401 120.150 120.570 -0.032 0.000 2.533 131 I HA 0.449 4.622 4.170 0.006 0.000 0.290 131 I C -0.866 175.183 176.117 -0.114 0.000 1.056 131 I CA -0.477 60.728 61.300 -0.158 0.000 1.057 131 I CB 1.047 38.771 38.000 -0.460 0.000 1.240 131 I HN -0.117 nan 8.210 nan 0.000 0.423 132 K N 5.351 125.681 120.400 -0.117 0.000 2.218 132 K HA 0.182 4.505 4.320 0.006 0.000 0.276 132 K C 0.942 177.504 176.600 -0.064 0.000 1.022 132 K CA -0.383 55.867 56.287 -0.061 0.000 0.946 132 K CB 0.810 33.287 32.500 -0.038 0.000 1.000 132 K HN 0.705 nan 8.250 nan 0.000 0.468 133 N N 2.852 121.552 118.700 -0.001 0.000 2.091 133 N HA -0.245 4.499 4.740 0.006 0.000 0.193 133 N C 1.176 176.689 175.510 0.004 0.000 1.021 133 N CA 1.743 54.822 53.050 0.048 0.000 0.862 133 N CB 0.291 38.822 38.487 0.073 0.000 1.018 133 N HN 0.638 nan 8.380 nan 0.000 0.429 134 E N 0.798 120.992 120.200 -0.011 0.000 2.110 134 E HA -0.197 4.157 4.350 0.006 0.000 0.193 134 E C 1.485 178.065 176.600 -0.034 0.000 0.988 134 E CA 1.091 57.481 56.400 -0.016 0.000 0.804 134 E CB -0.646 29.050 29.700 -0.007 0.000 0.745 134 E HN 0.555 nan 8.360 nan 0.000 0.458 135 E N 1.284 121.455 120.200 -0.049 0.000 2.051 135 E HA -0.114 4.239 4.350 0.006 0.000 0.192 135 E C 2.198 178.780 176.600 -0.032 0.000 0.991 135 E CA 1.254 57.643 56.400 -0.018 0.000 0.799 135 E CB -0.181 29.492 29.700 -0.045 0.000 0.748 135 E HN 0.404 nan 8.360 nan 0.000 0.449 136 A N 1.460 124.147 122.820 -0.222 0.000 1.898 136 A HA -0.227 4.097 4.320 0.006 0.000 0.216 136 A C 1.952 179.203 177.584 -0.555 0.000 1.181 136 A CA 1.412 53.220 52.037 -0.381 0.000 0.620 136 A CB -0.380 18.404 19.000 -0.360 0.000 0.819 136 A HN 0.146 nan 8.150 nan 0.000 0.442 137 E N -0.747 119.234 120.200 -0.365 0.000 2.106 137 E HA -0.100 4.254 4.350 0.006 0.000 0.192 137 E C 2.132 178.656 176.600 -0.126 0.000 0.984 137 E CA 0.676 56.942 56.400 -0.223 0.000 0.806 137 E CB -0.320 29.357 29.700 -0.039 0.000 0.750 137 E HN 0.618 nan 8.360 nan 0.000 0.458 138 G N 1.471 110.223 108.800 -0.080 0.000 2.418 138 G HA2 -0.256 3.707 3.960 0.006 0.000 0.217 138 G HA3 -0.256 3.707 3.960 0.006 0.000 0.217 138 G C 1.555 176.430 174.900 -0.041 0.000 1.158 138 G CA 0.544 45.620 45.100 -0.039 0.000 0.771 138 G HN 0.152 nan 8.290 nan 0.000 0.545 139 L N 1.365 122.565 121.223 -0.038 0.000 2.017 139 L HA 0.163 4.506 4.340 0.006 0.000 0.208 139 L C 3.083 179.920 176.870 -0.055 0.000 1.073 139 L CA 2.193 57.002 54.840 -0.052 0.000 0.745 139 L CB -0.737 41.297 42.059 -0.043 0.000 0.894 139 L HN 0.230 nan 8.230 nan 0.000 0.432 140 A N -0.317 122.445 122.820 -0.098 0.000 1.940 140 A HA -0.226 4.097 4.320 0.006 0.000 0.219 140 A C 2.554 180.135 177.584 -0.005 0.000 1.176 140 A CA 2.736 54.747 52.037 -0.044 0.000 0.631 140 A CB -1.021 17.924 19.000 -0.091 0.000 0.814 140 A HN 0.478 nan 8.150 nan 0.000 0.446 141 K N -0.138 120.249 120.400 -0.022 0.000 2.001 141 K HA -0.096 4.228 4.320 0.006 0.000 0.208 141 K C 2.190 178.789 176.600 -0.001 0.000 1.048 141 K CA 1.655 57.939 56.287 -0.005 0.000 0.932 141 K CB -0.656 31.838 32.500 -0.011 0.000 0.715 141 K HN 0.541 nan 8.250 nan 0.000 0.437 142 R N -0.175 120.317 120.500 -0.012 0.000 2.113 142 R HA -0.012 4.332 4.340 0.006 0.000 0.244 142 R C 2.282 178.581 176.300 -0.002 0.000 1.142 142 R CA 1.934 58.026 56.100 -0.013 0.000 0.953 142 R CB -0.492 29.791 30.300 -0.029 0.000 0.860 142 R HN 0.466 nan 8.270 nan 0.000 0.438 143 L N 0.287 121.514 121.223 0.006 0.000 2.591 143 L HA 0.111 4.455 4.340 0.006 0.000 0.228 143 L C -0.006 176.891 176.870 0.045 0.000 1.133 143 L CA 0.127 54.983 54.840 0.026 0.000 0.880 143 L CB -0.072 42.009 42.059 0.038 0.000 1.033 143 L HN 0.123 nan 8.230 nan 0.000 0.450 144 K N 1.070 121.495 120.400 0.042 0.000 3.239 144 K HA -0.145 4.179 4.320 0.006 0.000 0.270 144 K C -0.858 175.792 176.600 0.083 0.000 1.049 144 K CA 0.426 56.745 56.287 0.054 0.000 0.769 144 K CB -1.799 30.730 32.500 0.049 0.000 1.305 144 K HN 0.264 nan 8.250 nan 0.000 0.469 145 L N 0.229 121.508 121.223 0.092 0.000 2.408 145 L HA 0.442 4.786 4.340 0.006 0.000 0.268 145 L C 0.438 177.382 176.870 0.123 0.000 0.986 145 L CA -1.047 53.874 54.840 0.135 0.000 0.820 145 L CB 1.964 44.117 42.059 0.156 0.000 1.303 145 L HN 0.178 nan 8.230 nan 0.000 0.411 146 R N 1.711 122.279 120.500 0.114 0.000 2.570 146 R HA 0.188 4.532 4.340 0.006 0.000 0.277 146 R C -1.259 175.055 176.300 0.024 0.000 1.039 146 R CA -0.096 55.970 56.100 -0.056 0.000 1.065 146 R CB 0.503 30.569 30.300 -0.390 0.000 0.964 146 R HN 0.418 nan 8.270 nan 0.000 0.428 147 F N 5.249 125.047 119.950 -0.252 0.000 2.444 147 F HA 0.382 4.913 4.527 0.005 0.000 0.342 147 F C -1.629 173.956 175.800 -0.357 0.000 1.121 147 F CA -1.011 56.897 58.000 -0.153 0.000 0.997 147 F CB 0.808 39.776 39.000 -0.052 0.000 1.130 147 F HN 0.432 nan 8.300 nan 0.000 0.454 148 Y N 4.746 124.676 120.300 -0.616 0.000 2.393 148 Y HA 0.587 5.140 4.550 0.006 0.000 0.341 148 Y C -0.064 175.279 175.900 -0.929 0.000 0.988 148 Y CA -0.930 56.763 58.100 -0.679 0.000 1.078 148 Y CB 1.693 39.919 38.460 -0.389 0.000 1.203 148 Y HN 0.369 nan 8.280 nan 0.000 0.453 149 R N 2.052 122.201 120.500 -0.586 0.000 2.255 149 R HA 0.559 4.903 4.340 0.006 0.000 0.326 149 R C -1.013 175.150 176.300 -0.228 0.000 0.986 149 R CA -0.444 55.400 56.100 -0.427 0.000 0.847 149 R CB 1.417 31.517 30.300 -0.333 0.000 1.111 149 R HN 0.609 nan 8.270 nan 0.000 0.452 150 T N 0.606 115.035 114.554 -0.207 0.000 2.876 150 T HA 0.229 4.583 4.350 0.006 0.000 0.289 150 T C -0.686 173.930 174.700 -0.139 0.000 1.014 150 T CA -0.551 61.453 62.100 -0.161 0.000 0.986 150 T CB 1.955 70.719 68.868 -0.174 0.000 1.021 150 T HN 0.372 nan 8.240 nan 0.000 0.458 151 S N 2.242 117.868 115.700 -0.124 0.000 2.667 151 S HA 0.340 4.813 4.470 0.006 0.000 0.304 151 S C 1.181 175.693 174.600 -0.148 0.000 1.135 151 S CA -0.696 57.422 58.200 -0.137 0.000 1.125 151 S CB 0.382 63.499 63.200 -0.139 0.000 0.996 151 S HN 0.474 nan 8.310 nan 0.000 0.474 152 V N 6.156 125.987 119.914 -0.138 0.000 2.343 152 V HA -0.142 3.982 4.120 0.006 0.000 0.247 152 V C 2.653 178.539 176.094 -0.346 0.000 1.051 152 V CA 2.142 64.374 62.300 -0.113 0.000 1.036 152 V CB -0.540 31.297 31.823 0.023 0.000 0.654 152 V HN 0.867 nan 8.190 nan 0.000 0.451 153 K N -0.051 119.939 120.400 -0.683 0.000 2.074 153 K HA -0.215 4.108 4.320 0.006 0.000 0.209 153 K C 1.681 177.934 176.600 -0.578 0.000 1.048 153 K CA 1.752 57.299 56.287 -1.233 0.000 0.926 153 K CB 0.009 31.949 32.500 -0.933 0.000 0.713 153 K HN 0.398 nan 8.250 nan 0.000 0.444 154 E N 0.463 120.471 120.200 -0.320 0.000 2.501 154 E HA -0.023 4.330 4.350 0.006 0.000 0.201 154 E C -0.549 175.982 176.600 -0.113 0.000 1.016 154 E CA 0.100 56.393 56.400 -0.178 0.000 0.920 154 E CB 0.365 29.985 29.700 -0.134 0.000 1.023 154 E HN 0.298 nan 8.360 nan 0.000 0.474 155 D N 0.769 121.102 120.400 -0.111 0.000 2.697 155 D HA -0.205 4.438 4.640 0.006 0.000 0.238 155 D C -1.158 175.118 176.300 -0.040 0.000 1.152 155 D CA 0.249 54.221 54.000 -0.046 0.000 0.666 155 D CB -1.163 39.629 40.800 -0.012 0.000 1.037 155 D HN 0.114 nan 8.370 nan 0.000 0.423 156 L N 1.213 122.398 121.223 -0.063 0.000 2.305 156 L HA 0.510 4.853 4.340 0.006 0.000 0.284 156 L C 0.245 177.071 176.870 -0.072 0.000 1.013 156 L CA -0.411 54.393 54.840 -0.059 0.000 0.819 156 L CB 1.249 43.267 42.059 -0.068 0.000 1.227 156 L HN 0.200 nan 8.230 nan 0.000 0.417 157 N N 2.821 121.482 118.700 -0.065 0.000 2.735 157 N HA -0.179 4.565 4.740 0.006 0.000 0.248 157 N C 0.589 175.981 175.510 -0.197 0.000 1.083 157 N CA 1.068 54.050 53.050 -0.112 0.000 0.703 157 N CB -0.996 37.450 38.487 -0.068 0.000 1.005 157 N HN 0.451 nan 8.380 nan 0.000 0.550 158 V N -1.037 118.812 119.914 -0.108 0.000 2.490 158 V HA -0.010 4.114 4.120 0.006 0.000 0.238 158 V C 1.912 177.978 176.094 -0.046 0.000 1.056 158 V CA 1.571 63.831 62.300 -0.066 0.000 1.075 158 V CB -0.321 31.556 31.823 0.089 0.000 0.746 158 V HN 0.338 nan 8.190 nan 0.000 0.479 159 S N 0.256 116.004 115.700 0.079 0.000 2.383 159 S HA -0.236 4.238 4.470 0.006 0.000 0.229 159 S C 1.910 176.501 174.600 -0.014 0.000 1.030 159 S CA 1.744 60.038 58.200 0.156 0.000 1.002 159 S CB -0.272 63.072 63.200 0.241 0.000 0.829 159 S HN 0.609 nan 8.310 nan 0.000 0.467 160 E N 0.865 120.993 120.200 -0.121 0.000 2.110 160 E HA -0.080 4.274 4.350 0.006 0.000 0.193 160 E C 2.100 178.446 176.600 -0.423 0.000 0.988 160 E CA 0.801 57.090 56.400 -0.184 0.000 0.804 160 E CB -0.436 29.175 29.700 -0.148 0.000 0.745 160 E HN 0.279 nan 8.360 nan 0.000 0.458 161 V N 0.237 119.684 119.914 -0.779 0.000 2.261 161 V HA -0.254 3.870 4.120 0.006 0.000 0.246 161 V C 1.871 177.652 176.094 -0.521 0.000 1.047 161 V CA 1.859 63.599 62.300 -0.933 0.000 1.015 161 V CB -0.579 30.607 31.823 -1.062 0.000 0.642 161 V HN 0.231 nan 8.190 nan 0.000 0.446 162 F N 0.341 120.070 119.950 -0.370 0.000 2.186 162 F HA -0.113 4.417 4.527 0.005 0.000 0.299 162 F C 2.413 178.132 175.800 -0.134 0.000 1.090 162 F CA 1.718 59.520 58.000 -0.331 0.000 1.307 162 F CB -0.408 38.129 39.000 -0.773 0.000 1.019 162 F HN 0.053 nan 8.300 nan 0.000 0.489 163 K N 0.284 120.731 120.400 0.078 0.000 2.026 163 K HA -0.257 4.066 4.320 0.006 0.000 0.208 163 K C 2.085 178.753 176.600 0.114 0.000 1.048 163 K CA 1.604 57.960 56.287 0.115 0.000 0.929 163 K CB -1.020 31.549 32.500 0.115 0.000 0.713 163 K HN 0.300 nan 8.250 nan 0.000 0.439 164 Y N 0.918 121.217 120.300 -0.002 0.000 2.114 164 Y HA -0.208 4.345 4.550 0.005 0.000 0.282 164 Y C 1.573 177.505 175.900 0.054 0.000 1.165 164 Y CA 2.014 60.144 58.100 0.049 0.000 1.148 164 Y CB -0.337 38.189 38.460 0.110 0.000 0.972 164 Y HN 0.066 nan 8.280 nan 0.000 0.504 165 L N -0.196 120.929 121.223 -0.163 0.000 2.056 165 L HA -0.165 4.179 4.340 0.006 0.000 0.207 165 L C 2.849 179.662 176.870 -0.095 0.000 1.078 165 L CA 1.095 55.799 54.840 -0.225 0.000 0.749 165 L CB -1.036 40.983 42.059 -0.066 0.000 0.901 165 L HN 0.358 nan 8.230 nan 0.000 0.433 166 A N 0.319 123.142 122.820 0.005 0.000 1.902 166 A HA -0.249 4.074 4.320 0.006 0.000 0.217 166 A C 2.417 180.033 177.584 0.054 0.000 1.181 166 A CA 2.133 54.210 52.037 0.067 0.000 0.623 166 A CB -0.876 18.184 19.000 0.100 0.000 0.818 166 A HN 0.442 nan 8.150 nan 0.000 0.443 167 E N 0.185 120.390 120.200 0.008 0.000 2.077 167 E HA -0.242 4.111 4.350 0.006 0.000 0.193 167 E C 1.989 178.562 176.600 -0.046 0.000 0.989 167 E CA 2.009 58.407 56.400 -0.003 0.000 0.800 167 E CB -0.607 29.105 29.700 0.019 0.000 0.746 167 E HN 0.692 nan 8.360 nan 0.000 0.452 168 K N -0.545 119.773 120.400 -0.136 0.000 2.057 168 K HA -0.180 4.143 4.320 0.006 0.000 0.207 168 K C 2.210 178.785 176.600 -0.042 0.000 1.049 168 K CA 1.821 58.016 56.287 -0.154 0.000 0.931 168 K CB -0.429 31.860 32.500 -0.352 0.000 0.714 168 K HN 0.633 nan 8.250 nan 0.000 0.440 169 H N -0.334 118.682 119.070 -0.091 0.000 2.389 169 H HA 0.047 4.607 4.556 0.006 0.000 0.299 169 H C 1.326 176.636 175.328 -0.030 0.000 1.081 169 H CA 1.775 57.794 56.048 -0.049 0.000 1.345 169 H CB 0.074 29.815 29.762 -0.035 0.000 1.393 169 H HN 0.174 nan 8.280 nan 0.000 0.520 170 L N 0.380 121.521 121.223 -0.136 0.000 2.558 170 L HA 0.065 4.409 4.340 0.006 0.000 0.225 170 L C 1.479 178.283 176.870 -0.110 0.000 1.128 170 L CA -0.018 54.721 54.840 -0.167 0.000 0.868 170 L CB -0.267 41.763 42.059 -0.049 0.000 1.006 170 L HN 0.390 nan 8.230 nan 0.000 0.454 171 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 171 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 171 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 171 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481