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 3oi5_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 N N 2.162 120.863 118.700 0.002 0.000 2.519 2 N HA 0.011 4.751 4.740 -0.000 0.000 0.186 2 N C -0.290 175.221 175.510 0.003 0.000 1.062 2 N CA 0.826 53.877 53.050 0.002 0.000 0.910 2 N CB -0.116 38.372 38.487 0.001 0.000 0.958 2 N HN 0.524 nan 8.380 nan 0.000 0.445 3 R N -0.305 120.197 120.500 0.003 0.000 2.576 3 R HA 0.349 4.689 4.340 -0.000 0.000 0.283 3 R C 0.801 177.104 176.300 0.005 0.000 1.493 3 R CA -0.355 55.748 56.100 0.004 0.000 1.170 3 R CB 0.290 30.592 30.300 0.003 0.000 1.189 3 R HN -0.134 nan 8.270 nan 0.000 0.542 4 G N 2.004 110.808 108.800 0.006 0.000 2.491 4 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 4 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 4 G C 1.333 176.238 174.900 0.009 0.000 1.180 4 G CA 1.248 46.352 45.100 0.007 0.000 0.774 4 G HN 0.593 nan 8.290 nan 0.000 0.562 5 A N 0.781 123.607 122.820 0.011 0.000 1.849 5 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 5 A C 2.459 180.050 177.584 0.011 0.000 1.202 5 A CA 1.949 53.994 52.037 0.014 0.000 0.629 5 A CB -0.839 18.170 19.000 0.015 0.000 0.834 5 A HN 0.637 nan 8.150 nan 0.000 0.447 6 L N -0.341 120.886 121.223 0.007 0.000 2.034 6 L HA -0.255 4.085 4.340 -0.000 0.000 0.217 6 L C 2.328 179.198 176.870 -0.000 0.000 1.077 6 L CA 2.072 56.914 54.840 0.002 0.000 0.769 6 L CB -0.283 41.777 42.059 0.001 0.000 0.890 6 L HN 0.454 nan 8.230 nan 0.000 0.435 7 I N -0.216 120.355 120.570 0.002 0.000 2.039 7 I HA -0.383 3.787 4.170 -0.000 0.000 0.233 7 I C 2.552 178.670 176.117 0.002 0.000 1.040 7 I CA 1.927 63.228 61.300 0.001 0.000 1.308 7 I CB -1.108 36.894 38.000 0.003 0.000 1.035 7 I HN 0.412 nan 8.210 nan 0.000 0.392 8 K N 0.640 121.046 120.400 0.009 0.000 2.056 8 K HA -0.271 4.049 4.320 -0.000 0.000 0.225 8 K C 2.186 178.789 176.600 0.005 0.000 1.053 8 K CA 2.121 58.417 56.287 0.015 0.000 0.966 8 K CB -0.474 32.041 32.500 0.024 0.000 0.735 8 K HN 0.213 nan 8.250 nan 0.000 0.455 9 L N 0.107 121.332 121.223 0.003 0.000 2.021 9 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 9 L C 2.448 179.294 176.870 -0.039 0.000 1.074 9 L CA 1.333 56.165 54.840 -0.012 0.000 0.760 9 L CB -0.575 41.482 42.059 -0.003 0.000 0.889 9 L HN 0.151 nan 8.230 nan 0.000 0.433 10 V N -0.184 119.713 119.914 -0.028 0.000 2.231 10 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 10 V C 2.512 178.579 176.094 -0.045 0.000 1.058 10 V CA 2.244 64.522 62.300 -0.036 0.000 1.022 10 V CB -0.346 31.463 31.823 -0.024 0.000 0.640 10 V HN 0.460 nan 8.190 nan 0.000 0.445 11 E N 0.585 120.773 120.200 -0.020 0.000 2.113 11 E HA -0.173 4.177 4.350 -0.000 0.000 0.210 11 E C 1.268 177.878 176.600 0.016 0.000 1.040 11 E CA 1.393 57.802 56.400 0.016 0.000 0.847 11 E CB -0.483 29.234 29.700 0.027 0.000 0.755 11 E HN 0.606 nan 8.360 nan 0.000 0.459 12 S N 0.820 116.451 115.700 -0.114 0.000 2.515 12 S HA 0.165 4.635 4.470 -0.000 0.000 0.285 12 S C 0.637 175.091 174.600 -0.243 0.000 1.265 12 S CA 0.102 58.088 58.200 -0.356 0.000 1.079 12 S CB 0.553 63.431 63.200 -0.536 0.000 0.877 12 S HN 0.146 nan 8.310 nan 0.000 0.493 13 R N 1.898 122.270 120.500 -0.214 0.000 2.558 13 R HA 0.005 4.345 4.340 -0.000 0.000 0.098 13 R C -1.372 174.729 176.300 -0.333 0.000 0.519 13 R CA -0.059 55.902 56.100 -0.231 0.000 0.752 13 R CB -0.728 29.435 30.300 -0.227 0.000 0.983 13 R HN 0.700 nan 8.270 nan 0.000 0.583 14 Y N -0.537 119.581 120.300 -0.303 0.000 2.660 14 Y HA 0.222 4.772 4.550 -0.000 0.000 0.254 14 Y C 1.041 176.899 175.900 -0.069 0.000 1.176 14 Y CA -0.734 57.280 58.100 -0.144 0.000 1.195 14 Y CB 0.648 39.049 38.460 -0.098 0.000 1.190 14 Y HN -0.092 nan 8.280 nan 0.000 0.535 15 V N 0.166 120.067 119.914 -0.022 0.000 2.775 15 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 15 V C -0.015 176.247 176.094 0.279 0.000 1.062 15 V CA -0.596 61.779 62.300 0.125 0.000 1.063 15 V CB 1.459 33.295 31.823 0.022 0.000 0.994 15 V HN 0.171 nan 8.190 nan 0.000 0.483 16 R N 3.094 123.875 120.500 0.467 0.000 2.476 16 R HA 0.421 4.761 4.340 -0.000 0.000 0.305 16 R C -0.500 175.896 176.300 0.160 0.000 0.965 16 R CA -0.172 56.071 56.100 0.238 0.000 0.867 16 R CB 1.591 32.006 30.300 0.191 0.000 1.176 16 R HN 1.043 nan 8.270 nan 0.000 0.447 17 T N 1.939 116.556 114.554 0.106 0.000 2.728 17 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 17 T C 0.284 175.013 174.700 0.047 0.000 0.940 17 T CA -0.018 62.123 62.100 0.068 0.000 1.013 17 T CB 0.318 69.218 68.868 0.053 0.000 0.912 17 T HN 0.724 nan 8.240 nan 0.000 0.484 18 D N 3.424 123.844 120.400 0.033 0.000 3.681 18 D HA -0.067 4.573 4.640 -0.000 0.000 0.467 18 D C -0.313 175.992 176.300 0.009 0.000 0.526 18 D CA -0.267 53.746 54.000 0.022 0.000 0.914 18 D CB -1.078 39.739 40.800 0.028 0.000 1.556 18 D HN 0.540 nan 8.370 nan 0.000 0.221 19 L N 2.173 123.400 121.223 0.006 0.000 2.275 19 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 19 L C -2.139 174.745 176.870 0.023 0.000 1.046 19 L CA -1.714 53.121 54.840 -0.009 0.000 0.805 19 L CB 0.834 42.875 42.059 -0.029 0.000 1.193 19 L HN -0.303 nan 8.230 nan 0.000 0.426 20 P HA 0.016 nan 4.420 nan 0.000 0.264 20 P C -0.534 176.878 177.300 0.187 0.000 1.183 20 P CA -0.005 63.128 63.100 0.055 0.000 0.763 20 P CB 0.448 32.151 31.700 0.005 0.000 0.807 21 E N 2.124 122.387 120.200 0.105 0.000 2.373 21 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 21 E C -0.189 176.494 176.600 0.139 0.000 1.032 21 E CA 0.167 56.590 56.400 0.038 0.000 0.889 21 E CB 0.183 29.861 29.700 -0.037 0.000 0.984 21 E HN 0.421 nan 8.360 nan 0.000 0.425 22 F N -0.754 119.126 119.950 -0.117 0.000 2.817 22 F HA 0.634 5.161 4.527 -0.000 0.000 0.317 22 F C -1.365 174.377 175.800 -0.097 0.000 1.168 22 F CA -1.367 56.567 58.000 -0.110 0.000 0.911 22 F CB 1.302 40.209 39.000 -0.155 0.000 1.337 22 F HN 0.400 nan 8.300 nan 0.000 0.464 23 R N -0.899 119.631 120.500 0.050 0.000 2.824 23 R HA 0.291 4.631 4.340 -0.000 0.000 0.267 23 R C -3.179 173.169 176.300 0.080 0.000 1.035 23 R CA -1.547 54.527 56.100 -0.044 0.000 0.887 23 R CB 0.662 30.900 30.300 -0.103 0.000 1.262 23 R HN 0.380 nan 8.270 nan 0.000 0.487 24 P HA -0.268 nan 4.420 nan 0.000 0.084 24 P C 0.756 178.100 177.300 0.074 0.000 1.139 24 P CA 2.185 65.329 63.100 0.075 0.000 0.993 24 P CB -0.624 31.103 31.700 0.045 0.000 1.774 25 G N -1.112 107.744 108.800 0.094 0.000 2.557 25 G HA2 0.007 3.967 3.960 -0.000 0.000 0.213 25 G HA3 0.007 3.967 3.960 -0.000 0.000 0.213 25 G C 0.118 175.046 174.900 0.047 0.000 1.221 25 G CA 0.792 45.931 45.100 0.065 0.000 0.832 25 G HN 0.364 nan 8.290 nan 0.000 0.556 26 D N -1.265 119.161 120.400 0.044 0.000 3.497 26 D HA -0.005 4.635 4.640 -0.000 0.000 0.117 26 D C -0.562 175.720 176.300 -0.030 0.000 0.804 26 D CA 0.113 54.121 54.000 0.013 0.000 2.053 26 D CB -0.684 40.120 40.800 0.007 0.000 0.634 26 D HN 0.294 nan 8.370 nan 0.000 0.921 27 T N -0.062 114.445 114.554 -0.077 0.000 2.905 27 T HA 0.888 5.238 4.350 -0.000 0.000 0.283 27 T C -1.060 173.563 174.700 -0.127 0.000 1.031 27 T CA -0.394 61.602 62.100 -0.174 0.000 1.002 27 T CB 1.661 70.266 68.868 -0.437 0.000 1.200 27 T HN 0.105 nan 8.240 nan 0.000 0.560 28 V N 2.028 121.846 119.914 -0.159 0.000 2.737 28 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 28 V C -0.634 175.383 176.094 -0.128 0.000 1.163 28 V CA -0.779 61.469 62.300 -0.087 0.000 0.925 28 V CB 1.973 33.764 31.823 -0.054 0.000 1.037 28 V HN 0.969 nan 8.190 nan 0.000 0.433 29 R N 1.962 122.381 120.500 -0.135 0.000 2.835 29 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 29 R C -1.389 174.859 176.300 -0.088 0.000 1.013 29 R CA -0.305 55.724 56.100 -0.117 0.000 0.876 29 R CB 1.528 31.744 30.300 -0.141 0.000 1.348 29 R HN 0.742 nan 8.270 nan 0.000 0.453 30 V N 1.099 120.996 119.914 -0.030 0.000 2.389 30 V HA 0.541 4.661 4.120 -0.000 0.000 0.264 30 V C 0.487 176.640 176.094 0.098 0.000 1.049 30 V CA -0.370 61.947 62.300 0.029 0.000 0.932 30 V CB 0.517 32.359 31.823 0.032 0.000 1.011 30 V HN 0.743 nan 8.190 nan 0.000 0.475 31 S N 4.375 120.109 115.700 0.057 0.000 2.596 31 S HA 0.447 4.917 4.470 -0.000 0.000 0.262 31 S C 0.607 175.199 174.600 -0.012 0.000 1.218 31 S CA 0.313 58.456 58.200 -0.096 0.000 0.998 31 S CB 0.215 63.101 63.200 -0.523 0.000 1.060 31 S HN 0.809 nan 8.310 nan 0.000 0.552 32 Y N -1.824 118.538 120.300 0.104 0.000 2.569 32 Y HA 0.526 5.076 4.550 -0.000 0.000 0.278 32 Y C -0.008 175.930 175.900 0.064 0.000 1.130 32 Y CA -0.999 57.147 58.100 0.078 0.000 1.280 32 Y CB -0.295 38.212 38.460 0.077 0.000 1.379 32 Y HN 0.355 nan 8.280 nan 0.000 0.508 33 K N 1.454 121.849 120.400 -0.007 0.000 6.451 33 K HA -0.072 4.248 4.320 -0.000 0.000 0.695 33 K C -1.191 175.443 176.600 0.057 0.000 1.739 33 K CA 0.321 56.600 56.287 -0.012 0.000 1.661 33 K CB -1.434 31.038 32.500 -0.047 0.000 1.886 33 K HN 0.307 nan 8.250 nan 0.000 0.334 34 V N 2.146 122.102 119.914 0.071 0.000 2.716 34 V HA 0.840 4.960 4.120 -0.000 0.000 0.304 34 V C 0.921 177.037 176.094 0.037 0.000 1.053 34 V CA 0.320 62.657 62.300 0.061 0.000 0.984 34 V CB 1.740 33.605 31.823 0.071 0.000 1.021 34 V HN 0.894 nan 8.190 nan 0.000 0.467 35 K N 0.420 120.838 120.400 0.031 0.000 5.571 35 K HA 0.140 4.460 4.320 -0.000 0.000 0.766 35 K C 0.342 176.954 176.600 0.019 0.000 0.871 35 K CA -0.249 56.051 56.287 0.021 0.000 1.064 35 K CB -0.229 32.281 32.500 0.016 0.000 2.068 35 K HN 0.352 nan 8.250 nan 0.000 1.039 36 E N 0.510 120.719 120.200 0.015 0.000 3.112 36 E HA -0.355 3.995 4.350 -0.000 0.000 0.272 36 E C 0.938 177.546 176.600 0.014 0.000 1.042 36 E CA 1.915 58.323 56.400 0.013 0.000 0.802 36 E CB -1.477 28.232 29.700 0.015 0.000 1.404 36 E HN 0.913 nan 8.360 nan 0.000 0.460 37 G N 0.058 108.867 108.800 0.015 0.000 2.435 37 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.245 37 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.245 37 G C 0.110 175.022 174.900 0.019 0.000 1.073 37 G CA 0.626 45.736 45.100 0.016 0.000 0.638 37 G HN 0.596 nan 8.290 nan 0.000 0.521 38 N N -0.056 118.656 118.700 0.021 0.000 2.492 38 N HA 0.530 5.270 4.740 -0.000 0.000 0.289 38 N C 0.461 175.990 175.510 0.032 0.000 1.133 38 N CA -0.656 52.409 53.050 0.025 0.000 0.961 38 N CB 0.886 39.387 38.487 0.023 0.000 1.186 38 N HN 0.356 nan 8.380 nan 0.000 0.493 39 R N -0.360 120.163 120.500 0.039 0.000 2.480 39 R HA 0.109 4.449 4.340 -0.000 0.000 0.277 39 R C -0.096 176.241 176.300 0.061 0.000 1.008 39 R CA -0.184 55.947 56.100 0.052 0.000 1.090 39 R CB -0.069 30.264 30.300 0.055 0.000 1.234 39 R HN 0.695 nan 8.270 nan 0.000 0.549 40 T N -1.919 112.665 114.554 0.049 0.000 2.863 40 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 40 T C 0.070 174.793 174.700 0.039 0.000 1.009 40 T CA -0.923 61.207 62.100 0.051 0.000 0.989 40 T CB 2.209 71.103 68.868 0.043 0.000 1.004 40 T HN 0.037 nan 8.240 nan 0.000 0.455 41 R N 3.090 123.614 120.500 0.039 0.000 2.385 41 R HA 0.037 4.377 4.340 -0.000 0.000 0.148 41 R C 0.153 176.463 176.300 0.017 0.000 1.086 41 R CA -0.466 55.647 56.100 0.022 0.000 0.827 41 R CB -0.838 29.470 30.300 0.013 0.000 1.260 41 R HN 0.995 nan 8.270 nan 0.000 0.617 42 I N 0.644 121.234 120.570 0.033 0.000 3.864 42 I HA -0.255 3.915 4.170 -0.000 0.000 0.286 42 I C 0.644 176.768 176.117 0.013 0.000 1.074 42 I CA 0.888 62.208 61.300 0.034 0.000 2.415 42 I CB -0.646 37.375 38.000 0.034 0.000 1.582 42 I HN 0.272 nan 8.210 nan 0.000 0.949 43 Q N 4.475 124.270 119.800 -0.008 0.000 2.306 43 Q HA 0.238 4.578 4.340 -0.000 0.000 0.241 43 Q C -0.703 175.306 176.000 0.015 0.000 0.948 43 Q CA -0.584 55.215 55.803 -0.007 0.000 0.886 43 Q CB 1.351 30.074 28.738 -0.024 0.000 1.227 43 Q HN 0.533 nan 8.270 nan 0.000 0.457 44 D N 3.178 123.589 120.400 0.019 0.000 2.217 44 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 44 D C -1.471 174.866 176.300 0.062 0.000 1.054 44 D CA -0.094 53.924 54.000 0.030 0.000 0.838 44 D CB 0.944 41.740 40.800 -0.007 0.000 1.162 44 D HN 0.455 nan 8.370 nan 0.000 0.472 45 F N 1.968 121.901 119.950 -0.029 0.000 2.434 45 F HA 0.168 4.695 4.527 -0.000 0.000 0.355 45 F C -0.079 175.695 175.800 -0.043 0.000 1.115 45 F CA -0.808 57.192 58.000 -0.000 0.000 1.010 45 F CB 1.241 40.308 39.000 0.111 0.000 1.234 45 F HN 0.172 nan 8.300 nan 0.000 0.439 46 E N 4.959 125.155 120.200 -0.005 0.000 2.073 46 E HA 0.630 4.980 4.350 -0.000 0.000 0.269 46 E C -0.484 176.148 176.600 0.053 0.000 0.917 46 E CA -0.437 55.974 56.400 0.019 0.000 0.757 46 E CB 0.999 30.656 29.700 -0.073 0.000 1.111 46 E HN 0.781 nan 8.360 nan 0.000 0.410 47 G N 3.013 111.909 108.800 0.159 0.000 2.788 47 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 47 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 47 G C -1.199 173.758 174.900 0.095 0.000 1.392 47 G CA -0.903 44.296 45.100 0.165 0.000 0.810 47 G HN 0.412 nan 8.290 nan 0.000 0.508 48 I N 0.368 120.993 120.570 0.091 0.000 2.396 48 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 48 I C 0.626 176.806 176.117 0.105 0.000 0.999 48 I CA -0.605 60.734 61.300 0.066 0.000 1.310 48 I CB 1.804 39.822 38.000 0.030 0.000 1.404 48 I HN 0.151 nan 8.210 nan 0.000 0.496 49 V N 7.821 127.808 119.914 0.120 0.000 2.370 49 V HA 0.100 4.220 4.120 -0.000 0.000 0.257 49 V C 1.015 177.187 176.094 0.131 0.000 1.064 49 V CA 0.229 62.649 62.300 0.200 0.000 0.975 49 V CB -0.045 31.974 31.823 0.326 0.000 1.067 49 V HN 0.669 nan 8.190 nan 0.000 0.485 50 I N 6.218 126.846 120.570 0.097 0.000 2.676 50 I HA 0.184 4.354 4.170 -0.000 0.000 0.259 50 I C 1.134 177.204 176.117 -0.079 0.000 1.194 50 I CA 0.909 62.206 61.300 -0.005 0.000 1.473 50 I CB -0.373 37.632 38.000 0.009 0.000 1.096 50 I HN 0.817 nan 8.210 nan 0.000 0.443 51 R N 0.097 120.613 120.500 0.026 0.000 2.858 51 R HA 0.256 4.596 4.340 -0.000 0.000 0.252 51 R C -2.196 174.188 176.300 0.139 0.000 1.063 51 R CA -0.535 55.567 56.100 0.003 0.000 0.955 51 R CB 0.206 30.424 30.300 -0.135 0.000 1.259 51 R HN -0.009 nan 8.270 nan 0.000 0.477 52 I N 4.202 124.835 120.570 0.104 0.000 2.433 52 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 52 I C -0.027 176.132 176.117 0.070 0.000 1.001 52 I CA -0.929 60.452 61.300 0.134 0.000 1.119 52 I CB 1.752 39.745 38.000 -0.011 0.000 1.289 52 I HN 0.518 nan 8.210 nan 0.000 0.438 53 R N 6.931 127.484 120.500 0.089 0.000 2.621 53 R HA 0.644 4.984 4.340 -0.000 0.000 0.292 53 R C -1.514 174.819 176.300 0.055 0.000 0.969 53 R CA -0.725 55.412 56.100 0.061 0.000 0.887 53 R CB 1.935 32.278 30.300 0.071 0.000 1.180 53 R HN 0.672 nan 8.270 nan 0.000 0.450 54 R N 2.011 122.534 120.500 0.037 0.000 2.787 54 R HA 0.403 4.743 4.340 -0.000 0.000 0.271 54 R C -0.274 176.048 176.300 0.036 0.000 0.993 54 R CA -0.824 55.298 56.100 0.036 0.000 0.993 54 R CB 1.205 31.516 30.300 0.018 0.000 1.155 54 R HN 0.845 nan 8.270 nan 0.000 0.486 55 N N -0.970 117.758 118.700 0.048 0.000 2.174 55 N HA 0.075 4.815 4.740 -0.000 0.000 0.225 55 N C 0.486 176.049 175.510 0.089 0.000 1.409 55 N CA 0.693 53.774 53.050 0.052 0.000 0.934 55 N CB 0.855 39.358 38.487 0.027 0.000 1.228 55 N HN 0.864 nan 8.380 nan 0.000 0.552 56 G N 1.268 110.130 108.800 0.102 0.000 4.293 56 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.222 56 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.222 56 G C 0.186 175.232 174.900 0.244 0.000 1.452 56 G CA 1.213 46.400 45.100 0.145 0.000 1.312 56 G HN 0.401 nan 8.290 nan 0.000 0.709 57 F N 2.498 122.459 119.950 0.018 0.000 2.509 57 F HA 0.427 4.954 4.527 -0.000 0.000 0.334 57 F C 1.679 177.470 175.800 -0.014 0.000 1.060 57 F CA 0.273 58.218 58.000 -0.092 0.000 0.997 57 F CB 0.878 39.779 39.000 -0.166 0.000 1.271 57 F HN 0.694 nan 8.300 nan 0.000 0.488 58 N N 0.399 118.377 118.700 -1.204 0.000 2.696 58 N HA -0.335 4.405 4.740 -0.000 0.000 0.241 58 N C 0.174 175.568 175.510 -0.193 0.000 1.107 58 N CA 0.951 53.590 53.050 -0.685 0.000 0.932 58 N CB -2.109 36.012 38.487 -0.609 0.000 1.163 58 N HN 0.708 nan 8.380 nan 0.000 0.595 59 T N 1.379 115.904 114.554 -0.049 0.000 2.738 59 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 59 T C 0.782 175.554 174.700 0.120 0.000 0.981 59 T CA 0.682 62.812 62.100 0.051 0.000 1.211 59 T CB 0.207 69.131 68.868 0.093 0.000 0.932 59 T HN 0.416 nan 8.240 nan 0.000 0.522 60 T N 3.264 117.875 114.554 0.095 0.000 2.881 60 T HA 0.722 5.072 4.350 -0.000 0.000 0.278 60 T C -0.311 174.543 174.700 0.257 0.000 0.982 60 T CA -1.019 61.159 62.100 0.130 0.000 0.989 60 T CB 0.960 69.825 68.868 -0.006 0.000 1.058 60 T HN 0.714 nan 8.240 nan 0.000 0.529 61 F N -1.070 118.960 119.950 0.133 0.000 2.578 61 F HA 0.692 5.219 4.527 0.000 0.000 0.311 61 F C -0.264 175.642 175.800 0.177 0.000 1.094 61 F CA -1.125 56.971 58.000 0.160 0.000 0.923 61 F CB 1.586 40.754 39.000 0.279 0.000 1.230 61 F HN 0.812 nan 8.300 nan 0.000 0.450 62 T N 1.480 116.096 114.554 0.103 0.000 2.794 62 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 62 T C -0.661 174.128 174.700 0.149 0.000 0.987 62 T CA -0.508 61.596 62.100 0.008 0.000 0.993 62 T CB 1.274 70.158 68.868 0.027 0.000 0.939 62 T HN 1.389 nan 8.240 nan 0.000 0.449 63 V N 2.367 122.350 119.914 0.116 0.000 2.667 63 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 63 V C -0.412 175.791 176.094 0.182 0.000 1.048 63 V CA -1.251 61.155 62.300 0.176 0.000 0.928 63 V CB 1.653 33.573 31.823 0.162 0.000 1.004 63 V HN 1.257 nan 8.190 nan 0.000 0.444 64 R N 3.439 124.080 120.500 0.235 0.000 2.575 64 R HA 0.745 5.085 4.340 -0.000 0.000 0.293 64 R C -1.104 175.335 176.300 0.232 0.000 0.983 64 R CA -0.712 55.541 56.100 0.255 0.000 0.887 64 R CB 2.019 32.398 30.300 0.133 0.000 1.184 64 R HN 0.892 nan 8.270 nan 0.000 0.445 65 K N 2.100 122.630 120.400 0.217 0.000 2.261 65 K HA 0.544 4.864 4.320 -0.000 0.000 0.242 65 K C -1.704 174.886 176.600 -0.017 0.000 1.083 65 K CA -0.789 55.511 56.287 0.023 0.000 0.880 65 K CB 2.157 34.553 32.500 -0.174 0.000 1.353 65 K HN 0.314 nan 8.250 nan 0.000 0.486 66 V N 1.290 121.157 119.914 -0.078 0.000 2.407 66 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 66 V C -0.836 175.174 176.094 -0.140 0.000 1.018 66 V CA -0.777 61.479 62.300 -0.073 0.000 0.842 66 V CB 1.387 33.176 31.823 -0.056 0.000 0.996 66 V HN 0.690 nan 8.190 nan 0.000 0.426 67 S N 4.421 120.053 115.700 -0.114 0.000 2.423 67 S HA 0.558 5.028 4.470 -0.000 0.000 0.317 67 S C 0.367 174.954 174.600 -0.022 0.000 1.065 67 S CA -0.117 57.991 58.200 -0.154 0.000 1.111 67 S CB -0.270 62.876 63.200 -0.089 0.000 0.968 67 S HN 0.703 nan 8.310 nan 0.000 0.474 68 Y N 2.568 122.834 120.300 -0.057 0.000 2.686 68 Y HA -0.437 4.113 4.550 -0.000 0.000 0.483 68 Y C 1.883 177.765 175.900 -0.031 0.000 1.027 68 Y CA 2.060 60.136 58.100 -0.040 0.000 3.093 68 Y CB -1.486 36.952 38.460 -0.036 0.000 0.994 68 Y HN 0.682 nan 8.280 nan 0.000 0.586 69 G N -1.055 107.829 108.800 0.140 0.000 3.104 69 G HA2 0.466 4.426 3.960 -0.000 0.000 0.237 69 G HA3 0.466 4.426 3.960 -0.000 0.000 0.237 69 G C -0.768 174.154 174.900 0.038 0.000 1.035 69 G CA 0.676 45.817 45.100 0.067 0.000 0.844 69 G HN 0.284 nan 8.290 nan 0.000 0.531 70 V N 0.501 120.437 119.914 0.037 0.000 2.735 70 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 70 V C 0.701 176.804 176.094 0.014 0.000 1.061 70 V CA -0.917 61.399 62.300 0.026 0.000 0.913 70 V CB 1.437 33.281 31.823 0.036 0.000 1.005 70 V HN 0.163 nan 8.190 nan 0.000 0.428 71 G N 1.934 110.745 108.800 0.019 0.000 2.441 71 G HA2 0.488 4.448 3.960 -0.000 0.000 0.243 71 G HA3 0.488 4.448 3.960 -0.000 0.000 0.243 71 G C -0.644 174.286 174.900 0.051 0.000 1.281 71 G CA -0.066 45.050 45.100 0.027 0.000 0.854 71 G HN 0.739 nan 8.290 nan 0.000 0.560 72 V N 2.588 122.552 119.914 0.084 0.000 2.577 72 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 72 V C -0.470 175.793 176.094 0.282 0.000 1.042 72 V CA -0.976 61.422 62.300 0.163 0.000 0.872 72 V CB 1.743 33.663 31.823 0.161 0.000 0.998 72 V HN 0.840 nan 8.190 nan 0.000 0.423 73 E N 4.260 124.578 120.200 0.197 0.000 2.179 73 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 73 E C -1.014 175.588 176.600 0.003 0.000 0.945 73 E CA -0.932 55.548 56.400 0.135 0.000 0.792 73 E CB 2.670 32.412 29.700 0.070 0.000 1.125 73 E HN 0.414 nan 8.360 nan 0.000 0.397 74 R N 2.174 122.526 120.500 -0.246 0.000 2.621 74 R HA 0.487 4.827 4.340 -0.000 0.000 0.292 74 R C -0.470 175.484 176.300 -0.578 0.000 0.969 74 R CA -0.768 55.004 56.100 -0.548 0.000 0.887 74 R CB 1.692 31.383 30.300 -1.015 0.000 1.180 74 R HN 0.555 nan 8.270 nan 0.000 0.450 75 I N 3.820 124.029 120.570 -0.602 0.000 2.331 75 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 75 I C -0.614 175.038 176.117 -0.775 0.000 0.998 75 I CA -0.321 60.672 61.300 -0.511 0.000 1.267 75 I CB 0.650 38.475 38.000 -0.290 0.000 1.386 75 I HN 0.307 nan 8.210 nan 0.000 0.476 76 F N 6.908 126.439 119.950 -0.699 0.000 2.477 76 F HA 0.372 4.899 4.527 0.000 0.000 0.335 76 F C -1.641 173.896 175.800 -0.438 0.000 1.130 76 F CA -1.993 55.623 58.000 -0.641 0.000 0.948 76 F CB 1.323 39.755 39.000 -0.946 0.000 1.154 76 F HN 0.279 nan 8.300 nan 0.000 0.439 77 P HA -0.209 nan 4.420 nan 0.000 0.220 77 P C 1.272 178.714 177.300 0.237 0.000 1.142 77 P CA 1.421 64.554 63.100 0.054 0.000 0.801 77 P CB 0.264 31.964 31.700 0.001 0.000 0.764 78 L N -4.263 117.190 121.223 0.384 0.000 4.937 78 L HA -0.257 4.083 4.340 -0.000 0.000 0.422 78 L C -0.881 175.798 176.870 -0.317 0.000 1.059 78 L CA 1.022 56.010 54.840 0.247 0.000 1.111 78 L CB -1.638 40.536 42.059 0.192 0.000 2.033 78 L HN 0.305 nan 8.230 nan 0.000 0.708 79 H N -2.195 116.980 119.070 0.175 0.000 2.954 79 H HA 0.601 5.157 4.556 0.000 0.000 0.361 79 H C 0.398 175.780 175.328 0.090 0.000 1.122 79 H CA 0.500 56.644 56.048 0.161 0.000 1.217 79 H CB 1.930 31.843 29.762 0.252 0.000 1.776 79 H HN 0.077 nan 8.280 nan 0.000 0.533 80 S N 1.494 117.310 115.700 0.194 0.000 1.495 80 S HA -0.111 4.359 4.470 -0.000 0.000 0.254 80 S C -2.390 172.223 174.600 0.021 0.000 0.682 80 S CA 0.277 58.540 58.200 0.105 0.000 1.326 80 S CB -1.650 61.586 63.200 0.059 0.000 0.714 80 S HN 0.624 nan 8.310 nan 0.000 0.488 81 P HA 0.743 nan 4.420 nan 0.000 0.235 81 P C -1.755 175.655 177.300 0.183 0.000 1.706 81 P CA -0.259 62.812 63.100 -0.048 0.000 1.212 81 P CB 0.643 32.140 31.700 -0.338 0.000 1.520 82 L N 2.420 123.746 121.223 0.173 0.000 2.727 82 L HA 0.300 4.640 4.340 -0.000 0.000 0.255 82 L C 1.313 178.244 176.870 0.101 0.000 0.983 82 L CA -0.515 54.434 54.840 0.181 0.000 0.945 82 L CB -0.384 41.769 42.059 0.157 0.000 1.242 82 L HN 0.146 nan 8.230 nan 0.000 0.449 83 I N -0.716 119.911 120.570 0.095 0.000 2.087 83 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 83 I C 0.624 176.763 176.117 0.036 0.000 1.054 83 I CA 1.554 62.891 61.300 0.061 0.000 1.311 83 I CB -0.233 37.798 38.000 0.053 0.000 1.024 83 I HN 0.745 nan 8.210 nan 0.000 0.402 84 Q N 0.743 120.554 119.800 0.019 0.000 3.017 84 Q HA 0.474 4.814 4.340 -0.000 0.000 0.299 84 Q C -0.530 175.447 176.000 -0.039 0.000 1.046 84 Q CA -0.909 54.888 55.803 -0.009 0.000 0.821 84 Q CB 1.854 30.582 28.738 -0.016 0.000 1.481 84 Q HN 0.208 nan 8.270 nan 0.000 0.494 85 K N 0.448 120.801 120.400 -0.079 0.000 2.932 85 K HA 0.323 4.643 4.320 -0.000 0.000 0.194 85 K C -0.255 176.238 176.600 -0.179 0.000 1.132 85 K CA -0.173 56.020 56.287 -0.157 0.000 1.071 85 K CB 0.787 33.160 32.500 -0.212 0.000 0.727 85 K HN 0.704 nan 8.250 nan 0.000 0.441 86 I N 2.041 122.543 120.570 -0.114 0.000 3.055 86 I HA -0.175 3.995 4.170 -0.000 0.000 0.308 86 I C -0.292 175.747 176.117 -0.129 0.000 1.224 86 I CA 1.009 62.251 61.300 -0.098 0.000 1.443 86 I CB 0.416 38.380 38.000 -0.061 0.000 1.318 86 I HN 0.311 nan 8.210 nan 0.000 0.577 87 D N 7.646 127.981 120.400 -0.108 0.000 2.381 87 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 87 D C 0.800 177.058 176.300 -0.070 0.000 1.068 87 D CA -0.537 53.394 54.000 -0.116 0.000 0.832 87 D CB 1.067 41.809 40.800 -0.096 0.000 1.101 87 D HN 0.317 nan 8.370 nan 0.000 0.515 88 I N 2.761 123.290 120.570 -0.069 0.000 2.043 88 I HA -0.144 4.026 4.170 -0.000 0.000 0.223 88 I C 0.588 176.687 176.117 -0.030 0.000 1.026 88 I CA 0.999 62.273 61.300 -0.045 0.000 1.326 88 I CB -0.435 37.541 38.000 -0.040 0.000 1.060 88 I HN 0.336 nan 8.210 nan 0.000 0.386 89 V N 1.475 121.376 119.914 -0.022 0.000 2.419 89 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 89 V C 0.021 176.115 176.094 -0.000 0.000 1.017 89 V CA -0.681 61.612 62.300 -0.011 0.000 0.844 89 V CB 1.074 32.892 31.823 -0.008 0.000 1.011 89 V HN 0.345 nan 8.190 nan 0.000 0.429 90 Q N 4.226 124.030 119.800 0.005 0.000 2.546 90 Q HA 0.142 4.482 4.340 -0.000 0.000 0.237 90 Q C 0.505 176.516 176.000 0.019 0.000 1.333 90 Q CA 0.457 56.272 55.803 0.020 0.000 0.877 90 Q CB 0.101 28.853 28.738 0.023 0.000 1.629 90 Q HN 0.701 nan 8.270 nan 0.000 0.549 91 R N -0.783 119.729 120.500 0.021 0.000 2.769 91 R HA 0.595 4.935 4.340 -0.000 0.000 0.117 91 R C 1.174 177.491 176.300 0.028 0.000 1.152 91 R CA -0.404 55.708 56.100 0.020 0.000 0.887 91 R CB -0.291 30.018 30.300 0.015 0.000 1.099 91 R HN 0.426 nan 8.270 nan 0.000 0.398 92 G N 0.310 109.127 108.800 0.029 0.000 2.855 92 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.231 92 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.231 92 G C 0.874 175.800 174.900 0.044 0.000 1.242 92 G CA 1.361 46.486 45.100 0.041 0.000 0.789 92 G HN 0.609 nan 8.290 nan 0.000 0.517 93 R N -0.799 119.722 120.500 0.035 0.000 1.384 93 R HA -0.184 4.156 4.340 -0.000 0.000 0.053 93 R C 1.128 177.450 176.300 0.036 0.000 0.951 93 R CA 3.001 59.119 56.100 0.030 0.000 1.970 93 R CB -1.874 28.443 30.300 0.027 0.000 0.294 93 R HN 2.773 nan 8.270 nan 0.000 0.723 94 A N 0.190 123.044 122.820 0.057 0.000 2.053 94 A HA -0.195 4.125 4.320 -0.000 0.000 0.540 94 A C 0.440 178.050 177.584 0.043 0.000 0.375 94 A CA 1.185 53.267 52.037 0.076 0.000 0.339 94 A CB -0.331 18.714 19.000 0.075 0.000 3.142 94 A HN 0.504 nan 8.150 nan 0.000 0.431 95 R N 1.400 121.919 120.500 0.031 0.000 2.426 95 R HA 0.111 4.451 4.340 -0.000 0.000 0.263 95 R C 0.590 176.879 176.300 -0.019 0.000 0.961 95 R CA 0.993 57.090 56.100 -0.005 0.000 1.086 95 R CB -0.113 30.171 30.300 -0.027 0.000 1.186 95 R HN 0.883 nan 8.270 nan 0.000 0.537 96 R N -3.293 117.208 120.500 0.001 0.000 2.664 96 R HA 0.471 4.811 4.340 -0.000 0.000 0.260 96 R C -0.113 176.196 176.300 0.015 0.000 1.062 96 R CA -0.320 55.777 56.100 -0.004 0.000 0.902 96 R CB 0.553 30.830 30.300 -0.038 0.000 1.258 96 R HN -0.161 nan 8.270 nan 0.000 0.465 97 A N 2.035 124.856 122.820 0.001 0.000 1.821 97 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 97 A C 0.249 177.806 177.584 -0.044 0.000 1.216 97 A CA 1.174 53.205 52.037 -0.011 0.000 0.615 97 A CB -0.425 18.573 19.000 -0.004 0.000 0.862 97 A HN 0.549 nan 8.150 nan 0.000 0.450 98 K N 0.315 120.671 120.400 -0.073 0.000 2.339 98 K HA 0.412 4.732 4.320 -0.000 0.000 0.286 98 K C -0.855 175.606 176.600 -0.232 0.000 1.050 98 K CA 0.083 56.199 56.287 -0.285 0.000 0.956 98 K CB 0.816 33.151 32.500 -0.275 0.000 0.990 98 K HN 0.376 nan 8.250 nan 0.000 0.475 99 L N 1.174 122.229 121.223 -0.279 0.000 2.839 99 L HA 0.350 4.690 4.340 -0.000 0.000 0.259 99 L C -0.347 176.509 176.870 -0.022 0.000 1.369 99 L CA -0.310 54.616 54.840 0.143 0.000 0.845 99 L CB -0.750 41.516 42.059 0.346 0.000 1.181 99 L HN 0.527 nan 8.230 nan 0.000 0.529 100 Y N -0.074 120.334 120.300 0.180 0.000 2.403 100 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 100 Y C 2.220 178.140 175.900 0.034 0.000 1.143 100 Y CA 1.542 59.685 58.100 0.072 0.000 1.257 100 Y CB -0.711 37.802 38.460 0.088 0.000 0.984 100 Y HN 0.538 nan 8.280 nan 0.000 0.550 101 F N 0.956 121.007 119.950 0.169 0.000 2.271 101 F HA -0.269 4.258 4.527 -0.000 0.000 0.302 101 F C 1.854 177.701 175.800 0.078 0.000 1.063 101 F CA 0.812 58.878 58.000 0.109 0.000 1.362 101 F CB -1.612 37.433 39.000 0.075 0.000 1.060 101 F HN 0.177 nan 8.300 nan 0.000 0.521 102 I N -0.611 119.524 120.570 -0.724 0.000 2.252 102 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 102 I C 2.505 178.524 176.117 -0.163 0.000 1.102 102 I CA 0.991 61.989 61.300 -0.503 0.000 1.385 102 I CB -0.865 36.814 38.000 -0.535 0.000 1.064 102 I HN 0.051 nan 8.210 nan 0.000 0.414 103 R N 1.790 122.241 120.500 -0.082 0.000 2.248 103 R HA -0.267 4.073 4.340 -0.000 0.000 0.236 103 R C 2.271 178.574 176.300 0.006 0.000 1.111 103 R CA 2.684 58.783 56.100 -0.002 0.000 0.894 103 R CB -1.205 29.127 30.300 0.054 0.000 0.905 103 R HN 0.592 nan 8.270 nan 0.000 0.426 104 N N 0.617 119.336 118.700 0.031 0.000 2.005 104 N HA -0.171 4.569 4.740 -0.000 0.000 0.199 104 N C 0.733 176.262 175.510 0.031 0.000 1.054 104 N CA 1.293 54.368 53.050 0.041 0.000 0.864 104 N CB -0.214 38.315 38.487 0.070 0.000 1.063 104 N HN 0.181 nan 8.380 nan 0.000 0.428 105 L N 1.852 123.097 121.223 0.037 0.000 2.426 105 L HA 0.246 4.586 4.340 -0.000 0.000 0.255 105 L C 0.155 177.027 176.870 0.004 0.000 1.080 105 L CA -0.518 54.342 54.840 0.033 0.000 0.960 105 L CB 0.933 43.030 42.059 0.063 0.000 1.326 105 L HN 0.082 nan 8.230 nan 0.000 0.441 106 S N 0.745 116.437 115.700 -0.014 0.000 2.687 106 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 106 S C -0.364 174.228 174.600 -0.013 0.000 1.170 106 S CA -0.245 57.936 58.200 -0.032 0.000 1.008 106 S CB 2.435 65.612 63.200 -0.039 0.000 1.026 106 S HN 0.729 nan 8.310 nan 0.000 0.541 107 D N 1.051 121.441 120.400 -0.015 0.000 5.331 107 D HA -0.145 4.495 4.640 -0.000 0.000 0.374 107 D C 0.671 176.968 176.300 -0.006 0.000 1.834 107 D CA -0.217 53.779 54.000 -0.007 0.000 1.076 107 D CB -0.749 40.052 40.800 0.001 0.000 1.436 107 D HN 0.658 nan 8.370 nan 0.000 0.665 108 R N 1.174 121.674 120.500 0.001 0.000 2.276 108 R HA 0.178 4.518 4.340 -0.000 0.000 0.203 108 R C 1.590 177.897 176.300 0.011 0.000 1.017 108 R CA 1.345 57.448 56.100 0.004 0.000 1.010 108 R CB -0.111 30.192 30.300 0.005 0.000 0.900 108 R HN 0.326 nan 8.270 nan 0.000 0.469 109 E N 1.259 121.468 120.200 0.016 0.000 2.051 109 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 109 E C 1.912 178.533 176.600 0.036 0.000 0.979 109 E CA 1.013 57.432 56.400 0.031 0.000 0.803 109 E CB -0.064 29.659 29.700 0.039 0.000 0.761 109 E HN 0.293 nan 8.360 nan 0.000 0.451 110 I N 1.825 122.402 120.570 0.012 0.000 2.109 110 I HA -0.413 3.757 4.170 -0.000 0.000 0.233 110 I C 2.654 178.779 176.117 0.013 0.000 1.005 110 I CA 2.054 63.347 61.300 -0.011 0.000 1.294 110 I CB -0.641 37.330 38.000 -0.048 0.000 1.005 110 I HN 0.186 nan 8.210 nan 0.000 0.392 111 R N 1.733 122.237 120.500 0.005 0.000 2.293 111 R HA -0.161 4.179 4.340 -0.000 0.000 0.219 111 R C 1.779 178.092 176.300 0.022 0.000 1.091 111 R CA 1.419 57.525 56.100 0.010 0.000 1.004 111 R CB -0.505 29.796 30.300 0.002 0.000 0.865 111 R HN 0.482 nan 8.270 nan 0.000 0.469 112 R N 0.702 121.219 120.500 0.030 0.000 2.393 112 R HA 0.210 4.550 4.340 -0.000 0.000 0.244 112 R C 0.540 176.871 176.300 0.052 0.000 0.920 112 R CA 0.211 56.332 56.100 0.035 0.000 1.076 112 R CB 0.240 30.558 30.300 0.030 0.000 1.119 112 R HN 0.195 nan 8.270 nan 0.000 0.524 113 K N -0.092 120.352 120.400 0.074 0.000 2.412 113 K HA 0.321 4.641 4.320 -0.000 0.000 0.202 113 K C -0.099 176.566 176.600 0.109 0.000 1.102 113 K CA -0.092 56.262 56.287 0.112 0.000 1.027 113 K CB 0.906 33.530 32.500 0.207 0.000 0.931 113 K HN 0.028 nan 8.250 nan 0.000 0.557 114 L N 1.998 123.266 121.223 0.074 0.000 2.784 114 L HA 0.300 4.640 4.340 -0.000 0.000 0.241 114 L C 0.924 177.817 176.870 0.038 0.000 1.352 114 L CA -0.136 54.740 54.840 0.060 0.000 0.911 114 L CB 0.319 42.402 42.059 0.041 0.000 1.227 114 L HN 0.138 nan 8.230 nan 0.000 0.501 115 R N 2.095 122.617 120.500 0.036 0.000 2.221 115 R HA 0.071 4.411 4.340 -0.000 0.000 0.215 115 R C 0.445 176.756 176.300 0.019 0.000 1.092 115 R CA 1.256 57.371 56.100 0.025 0.000 0.858 115 R CB 0.146 30.459 30.300 0.022 0.000 0.791 115 R HN 0.484 nan 8.270 nan 0.000 0.442 116 A N 0.303 123.134 122.820 0.018 0.000 2.540 116 A HA 0.096 4.416 4.320 -0.000 0.000 0.315 116 A C -1.474 176.118 177.584 0.013 0.000 1.037 116 A CA -0.602 51.443 52.037 0.014 0.000 0.940 116 A CB 0.640 19.646 19.000 0.010 0.000 1.262 116 A HN 0.321 nan 8.150 nan 0.000 0.377 117 D N 3.146 123.554 120.400 0.014 0.000 2.713 117 D HA 0.086 4.726 4.640 -0.000 0.000 0.229 117 D C 1.611 177.916 176.300 0.009 0.000 1.136 117 D CA -0.264 53.744 54.000 0.012 0.000 1.010 117 D CB 0.192 41.001 40.800 0.015 0.000 1.084 117 D HN 0.666 nan 8.370 nan 0.000 0.495 118 R N 1.347 121.852 120.500 0.007 0.000 2.154 118 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 118 R C 1.909 178.211 176.300 0.004 0.000 1.155 118 R CA 0.982 57.085 56.100 0.005 0.000 0.979 118 R CB -0.260 30.042 30.300 0.004 0.000 0.869 118 R HN 0.110 nan 8.270 nan 0.000 0.452 119 K N 0.994 121.397 120.400 0.004 0.000 2.044 119 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 119 K C 2.107 178.709 176.600 0.003 0.000 1.049 119 K CA 1.889 58.178 56.287 0.003 0.000 0.927 119 K CB 0.010 32.512 32.500 0.003 0.000 0.713 119 K HN 0.315 nan 8.250 nan 0.000 0.443 120 R N -0.103 120.400 120.500 0.004 0.000 2.173 120 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 120 R C 2.307 178.610 176.300 0.005 0.000 1.035 120 R CA 0.253 56.356 56.100 0.005 0.000 1.004 120 R CB 0.016 30.320 30.300 0.008 0.000 0.917 120 R HN 0.214 nan 8.270 nan 0.000 0.462 121 I N 1.749 122.322 120.570 0.005 0.000 2.264 121 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 121 I C 1.216 177.334 176.117 0.002 0.000 1.111 121 I CA 1.702 63.004 61.300 0.003 0.000 1.382 121 I CB -0.625 37.377 38.000 0.003 0.000 1.060 121 I HN 0.139 nan 8.210 nan 0.000 0.418 122 D N 0.408 120.809 120.400 0.002 0.000 2.123 122 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 122 D C 2.192 178.492 176.300 0.000 0.000 0.976 122 D CA 0.821 54.822 54.000 0.001 0.000 0.831 122 D CB -0.275 40.526 40.800 0.001 0.000 0.974 122 D HN 0.547 nan 8.370 nan 0.000 0.469 123 Q N 0.551 120.352 119.800 0.001 0.000 2.437 123 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 123 Q C 0.606 176.606 176.000 0.000 0.000 0.972 123 Q CA 0.898 56.702 55.803 0.000 0.000 0.903 123 Q CB -0.046 28.692 28.738 0.000 0.000 0.967 123 Q HN 0.162 nan 8.270 nan 0.000 0.486 124 D N 1.313 121.714 120.400 0.001 0.000 2.106 124 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 124 D C 1.742 178.041 176.300 -0.001 0.000 0.977 124 D CA 0.766 54.766 54.000 -0.000 0.000 0.844 124 D CB -0.065 40.735 40.800 -0.000 0.000 1.002 124 D HN 0.096 nan 8.370 nan 0.000 0.461 125 R N 0.881 121.380 120.500 -0.002 0.000 2.355 125 R HA 0.061 4.401 4.340 -0.000 0.000 0.219 125 R C 1.665 177.964 176.300 -0.002 0.000 1.107 125 R CA 0.557 56.656 56.100 -0.002 0.000 1.021 125 R CB -0.842 29.457 30.300 -0.002 0.000 0.852 125 R HN 0.167 nan 8.270 nan 0.000 0.475 126 A N 0.992 123.812 122.820 -0.001 0.000 1.984 126 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 126 A C 1.166 178.749 177.584 -0.001 0.000 1.173 126 A CA 0.581 52.617 52.037 -0.001 0.000 0.673 126 A CB 0.007 19.007 19.000 -0.001 0.000 0.830 126 A HN 0.218 nan 8.150 nan 0.000 0.453 127 A N 0.769 123.588 122.820 -0.001 0.000 2.444 127 A HA 0.482 4.802 4.320 -0.000 0.000 0.287 127 A C 0.392 177.975 177.584 -0.002 0.000 1.195 127 A CA 0.544 52.580 52.037 -0.001 0.000 0.858 127 A CB -0.326 18.673 19.000 -0.001 0.000 1.117 127 A HN 0.533 nan 8.150 nan 0.000 0.521 128 E N 0.964 121.163 120.200 -0.002 0.000 2.461 128 E HA 0.078 4.428 4.350 -0.000 0.000 0.185 128 E C 0.351 176.950 176.600 -0.001 0.000 0.942 128 E CA -0.554 55.845 56.400 -0.002 0.000 1.434 128 E CB -0.461 29.238 29.700 -0.002 0.000 1.899 128 E HN 0.442 nan 8.360 nan 0.000 0.862 129 R N 2.710 123.209 120.500 -0.001 0.000 2.485 129 R HA 0.388 4.728 4.340 -0.000 0.000 0.304 129 R C -0.479 175.821 176.300 -0.001 0.000 0.934 129 R CA 0.884 56.984 56.100 -0.001 0.000 1.102 129 R CB -0.210 30.090 30.300 -0.000 0.000 0.906 129 R HN 0.329 nan 8.270 nan 0.000 0.407 130 A N 4.448 127.268 122.820 -0.001 0.000 3.330 130 A HA 0.535 4.855 4.320 -0.000 0.000 0.256 130 A C -0.255 177.329 177.584 -0.000 0.000 1.185 130 A CA -0.158 51.879 52.037 -0.000 0.000 0.940 130 A CB -0.093 18.907 19.000 -0.001 0.000 1.397 130 A HN 0.998 nan 8.150 nan 0.000 0.678 131 A N 1.481 124.301 122.820 -0.000 0.000 2.587 131 A HA 0.382 4.702 4.320 -0.000 0.000 0.233 131 A C 0.635 178.219 177.584 -0.000 0.000 1.049 131 A CA 0.774 52.810 52.037 -0.000 0.000 0.754 131 A CB 0.109 19.109 19.000 -0.000 0.000 0.977 131 A HN 0.692 nan 8.150 nan 0.000 0.509 132 K N 0.000 120.400 120.400 -0.000 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 132 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543