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 2xfz_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 T N -1.154 113.400 114.554 -0.001 0.000 2.770 3 T HA -0.192 4.158 4.350 0.000 0.000 0.287 3 T C 1.404 176.104 174.700 -0.001 0.000 1.025 3 T CA 0.502 62.602 62.100 -0.001 0.000 1.143 3 T CB 0.666 69.533 68.868 -0.001 0.000 1.077 3 T HN 0.186 nan 8.240 nan 0.000 0.476 4 I N 2.672 123.242 120.570 -0.001 0.000 2.145 4 I HA -0.238 3.932 4.170 0.000 0.000 0.244 4 I C 2.400 178.517 176.117 -0.001 0.000 1.075 4 I CA 2.398 63.698 61.300 -0.001 0.000 1.332 4 I CB -0.819 37.180 38.000 -0.001 0.000 1.033 4 I HN 0.911 nan 8.210 nan 0.000 0.410 5 N N -0.457 118.243 118.700 -0.001 0.000 2.084 5 N HA -0.251 4.489 4.740 0.000 0.000 0.190 5 N C 1.921 177.430 175.510 -0.001 0.000 1.030 5 N CA 1.460 54.509 53.050 -0.000 0.000 0.849 5 N CB -0.090 38.396 38.487 -0.000 0.000 1.012 5 N HN 0.572 nan 8.380 nan 0.000 0.423 6 Q N 0.204 120.003 119.800 -0.001 0.000 2.135 6 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 6 Q C 2.153 178.153 176.000 -0.001 0.000 0.981 6 Q CA 0.935 56.737 55.803 -0.001 0.000 0.856 6 Q CB 0.030 28.767 28.738 -0.001 0.000 0.902 6 Q HN 0.443 nan 8.270 nan 0.000 0.425 7 L N 0.033 121.256 121.223 -0.001 0.000 2.093 7 L HA -0.123 4.217 4.340 0.000 0.000 0.208 7 L C 2.347 179.217 176.870 -0.001 0.000 1.085 7 L CA 1.068 55.907 54.840 -0.001 0.000 0.755 7 L CB -0.781 41.277 42.059 -0.001 0.000 0.904 7 L HN 0.166 nan 8.230 nan 0.000 0.435 8 V N 0.055 119.969 119.914 -0.001 0.000 2.343 8 V HA -0.267 3.853 4.120 0.000 0.000 0.247 8 V C 2.621 178.715 176.094 -0.000 0.000 1.051 8 V CA 1.653 63.953 62.300 -0.000 0.000 1.036 8 V CB -0.649 31.174 31.823 -0.000 0.000 0.654 8 V HN 0.466 nan 8.190 nan 0.000 0.451 9 R N -0.192 120.308 120.500 -0.000 0.000 2.080 9 R HA -0.019 4.321 4.340 0.000 0.000 0.222 9 R C 2.286 178.586 176.300 -0.000 0.000 1.107 9 R CA 0.873 56.972 56.100 -0.000 0.000 0.980 9 R CB -0.234 30.066 30.300 -0.000 0.000 0.879 9 R HN 0.338 nan 8.270 nan 0.000 0.439 10 K N -0.225 120.175 120.400 -0.000 0.000 2.065 10 K HA 0.206 4.526 4.320 0.000 0.000 0.211 10 K C 0.623 177.223 176.600 -0.001 0.000 1.025 10 K CA 1.273 57.560 56.287 -0.001 0.000 0.948 10 K CB -0.214 32.285 32.500 -0.001 0.000 0.798 10 K HN 0.331 nan 8.250 nan 0.000 0.450 11 G N -0.114 108.686 108.800 -0.001 0.000 2.555 11 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 11 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 11 G C -1.285 173.614 174.900 -0.001 0.000 1.275 11 G CA -0.914 44.186 45.100 -0.001 0.000 0.871 11 G HN 0.061 nan 8.290 nan 0.000 0.603 12 R N -0.045 120.455 120.500 -0.001 0.000 2.532 12 R HA 0.526 4.866 4.340 0.000 0.000 0.272 12 R C 0.031 176.330 176.300 -0.001 0.000 1.032 12 R CA -0.809 55.290 56.100 -0.001 0.000 1.089 12 R CB 1.278 31.577 30.300 -0.001 0.000 1.098 12 R HN 0.662 nan 8.270 nan 0.000 0.526 13 E N 2.133 122.332 120.200 -0.002 0.000 1.996 13 E HA 0.009 4.359 4.350 0.000 0.000 0.280 13 E C -0.624 175.975 176.600 -0.002 0.000 1.092 13 E CA -0.175 56.224 56.400 -0.002 0.000 0.862 13 E CB 0.282 29.981 29.700 -0.002 0.000 1.066 13 E HN 0.021 nan 8.360 nan 0.000 0.396 14 K N 4.503 124.902 120.400 -0.002 0.000 2.419 14 K HA 0.040 4.360 4.320 0.000 0.000 0.282 14 K C -0.325 176.273 176.600 -0.002 0.000 1.056 14 K CA -0.098 56.188 56.287 -0.002 0.000 1.035 14 K CB -0.120 32.379 32.500 -0.002 0.000 0.921 14 K HN 0.513 nan 8.250 nan 0.000 0.472 15 V N 2.860 122.772 119.914 -0.003 0.000 2.999 15 V HA 0.271 4.391 4.120 0.000 0.000 0.307 15 V C 0.326 176.417 176.094 -0.004 0.000 1.084 15 V CA -0.217 62.081 62.300 -0.004 0.000 1.155 15 V CB 0.374 32.194 31.823 -0.005 0.000 0.975 15 V HN 0.689 nan 8.190 nan 0.000 0.490 16 R N 2.821 123.318 120.500 -0.004 0.000 2.807 16 R HA 0.687 5.027 4.340 0.000 0.000 0.276 16 R C -1.115 175.182 176.300 -0.006 0.000 0.979 16 R CA -1.053 55.044 56.100 -0.004 0.000 0.928 16 R CB 2.122 32.421 30.300 -0.002 0.000 1.191 16 R HN 0.867 nan 8.270 nan 0.000 0.471 17 K N 1.499 121.895 120.400 -0.007 0.000 2.345 17 K HA 0.420 4.740 4.320 0.000 0.000 0.255 17 K C -1.032 175.562 176.600 -0.010 0.000 0.934 17 K CA -1.104 55.177 56.287 -0.010 0.000 0.801 17 K CB 2.126 34.618 32.500 -0.013 0.000 1.137 17 K HN 0.191 nan 8.250 nan 0.000 0.424 18 K N 1.031 121.425 120.400 -0.010 0.000 2.285 18 K HA 0.114 4.434 4.320 0.000 0.000 0.286 18 K C -0.289 176.300 176.600 -0.018 0.000 1.072 18 K CA -0.016 56.266 56.287 -0.009 0.000 0.913 18 K CB 1.105 33.602 32.500 -0.005 0.000 1.067 18 K HN 0.692 nan 8.250 nan 0.000 0.479 19 S N 3.779 119.468 115.700 -0.018 0.000 2.714 19 S HA -0.039 4.431 4.470 0.000 0.000 0.318 19 S C 0.534 175.108 174.600 -0.043 0.000 1.219 19 S CA 0.021 58.202 58.200 -0.032 0.000 1.175 19 S CB -0.038 63.145 63.200 -0.028 0.000 0.961 19 S HN 0.496 nan 8.310 nan 0.000 0.518 20 K N 3.126 123.489 120.400 -0.062 0.000 2.589 20 K HA -0.001 4.319 4.320 0.000 0.000 0.195 20 K C -0.202 176.314 176.600 -0.140 0.000 1.040 20 K CA 0.414 56.649 56.287 -0.086 0.000 0.950 20 K CB -0.068 32.377 32.500 -0.092 0.000 0.781 20 K HN 0.417 nan 8.250 nan 0.000 0.486 21 V N 2.491 122.329 119.914 -0.126 0.000 2.637 21 V HA 0.088 4.208 4.120 0.000 0.000 0.274 21 V C -2.503 173.579 176.094 -0.020 0.000 1.004 21 V CA -1.133 61.065 62.300 -0.170 0.000 0.894 21 V CB 2.113 33.749 31.823 -0.311 0.000 1.046 21 V HN 0.036 nan 8.190 nan 0.000 0.467 22 P HA 0.234 nan 4.420 nan 0.000 0.220 22 P C 0.695 177.887 177.300 -0.180 0.000 1.806 22 P CA -0.063 62.997 63.100 -0.066 0.000 0.976 22 P CB 1.027 32.684 31.700 -0.072 0.000 1.952 23 A N 2.195 125.008 122.820 -0.012 0.000 2.119 23 A HA 0.070 4.390 4.320 0.000 0.000 0.217 23 A C 0.969 178.436 177.584 -0.196 0.000 1.153 23 A CA 0.438 52.434 52.037 -0.068 0.000 0.692 23 A CB -0.477 18.573 19.000 0.084 0.000 0.799 23 A HN 0.396 nan 8.150 nan 0.000 0.458 24 L N -3.145 117.971 121.223 -0.178 0.000 0.595 24 L HA -0.255 4.085 4.340 0.000 0.000 0.356 24 L C 0.975 177.813 176.870 -0.054 0.000 0.981 24 L CA 1.341 56.105 54.840 -0.128 0.000 1.223 24 L CB -0.856 41.105 42.059 -0.162 0.000 0.042 24 L HN 0.725 nan 8.230 nan 0.000 0.093 25 K N 0.247 120.635 120.400 -0.019 0.000 3.363 25 K HA -0.240 4.080 4.320 0.000 0.000 0.313 25 K C 0.903 177.496 176.600 -0.012 0.000 1.259 25 K CA 2.140 58.425 56.287 -0.004 0.000 0.942 25 K CB -1.299 31.203 32.500 0.004 0.000 1.229 25 K HN 2.102 nan 8.250 nan 0.000 0.440 26 G N -0.789 107.995 108.800 -0.025 0.000 2.296 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.282 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.282 26 G C 0.180 175.055 174.900 -0.040 0.000 1.014 26 G CA 1.031 46.112 45.100 -0.032 0.000 0.812 26 G HN 0.912 nan 8.290 nan 0.000 0.508 27 A N -0.543 122.253 122.820 -0.040 0.000 2.271 27 A HA 0.806 5.126 4.320 0.000 0.000 0.288 27 A C -0.238 177.274 177.584 -0.119 0.000 1.094 27 A CA -0.653 51.358 52.037 -0.044 0.000 0.828 27 A CB 0.804 19.804 19.000 -0.000 0.000 1.091 27 A HN 0.111 nan 8.150 nan 0.000 0.493 28 P HA 0.207 nan 4.420 nan 0.000 0.230 28 P C -0.677 176.060 177.300 -0.939 0.000 1.168 28 P CA 0.830 63.590 63.100 -0.567 0.000 0.793 28 P CB 0.133 31.474 31.700 -0.599 0.000 0.851 29 F N -1.603 118.373 119.950 0.044 0.000 2.645 29 F HA 0.623 5.150 4.527 -0.000 0.000 0.310 29 F C 0.037 175.867 175.800 0.050 0.000 1.102 29 F CA -1.066 56.967 58.000 0.056 0.000 0.952 29 F CB 1.635 40.669 39.000 0.057 0.000 1.326 29 F HN -0.523 nan 8.300 nan 0.000 0.456 30 R N 1.014 121.666 120.500 0.254 0.000 2.533 30 R HA 0.395 4.735 4.340 0.000 0.000 0.288 30 R C -1.203 175.170 176.300 0.122 0.000 1.039 30 R CA -0.703 55.476 56.100 0.131 0.000 0.909 30 R CB 1.593 31.914 30.300 0.036 0.000 1.195 30 R HN 0.697 nan 8.270 nan 0.000 0.438 31 R N 2.684 123.239 120.500 0.091 0.000 2.343 31 R HA 0.312 4.652 4.340 0.000 0.000 0.326 31 R C -0.351 175.925 176.300 -0.039 0.000 1.055 31 R CA 0.463 56.573 56.100 0.017 0.000 0.961 31 R CB 0.302 30.540 30.300 -0.103 0.000 0.978 31 R HN 0.801 nan 8.270 nan 0.000 0.443 32 G N 1.649 110.432 108.800 -0.027 0.000 2.753 32 G HA2 0.549 4.509 3.960 0.000 0.000 0.285 32 G HA3 0.549 4.509 3.960 0.000 0.000 0.285 32 G C -1.249 173.614 174.900 -0.060 0.000 1.344 32 G CA -0.503 44.572 45.100 -0.042 0.000 1.050 32 G HN 0.410 nan 8.290 nan 0.000 0.532 33 V N -0.284 119.600 119.914 -0.051 0.000 2.610 33 V HA 0.185 4.305 4.120 0.000 0.000 0.288 33 V C -0.061 176.003 176.094 -0.050 0.000 1.055 33 V CA -1.072 61.196 62.300 -0.052 0.000 0.902 33 V CB 0.827 32.610 31.823 -0.067 0.000 1.030 33 V HN 0.951 nan 8.190 nan 0.000 0.448 34 C N 3.717 123.001 119.300 -0.027 0.000 2.550 34 C HA 0.225 4.685 4.460 0.000 0.000 0.406 34 C C 2.044 176.993 174.990 -0.068 0.000 1.366 34 C CA 1.182 60.186 59.018 -0.023 0.000 1.712 34 C CB 0.114 27.863 27.740 0.015 0.000 2.613 34 C HN 1.079 nan 8.230 nan 0.000 0.608 35 T N -0.463 114.054 114.554 -0.061 0.000 3.028 35 T HA 0.307 4.657 4.350 0.000 0.000 0.250 35 T C 0.069 174.741 174.700 -0.048 0.000 0.979 35 T CA 0.179 62.224 62.100 -0.091 0.000 1.004 35 T CB 0.106 68.931 68.868 -0.072 0.000 1.120 35 T HN 0.472 nan 8.240 nan 0.000 0.482 36 V N 1.150 121.056 119.914 -0.013 0.000 3.012 36 V HA 0.749 4.869 4.120 0.000 0.000 0.307 36 V C -1.431 174.683 176.094 0.033 0.000 1.166 36 V CA -0.919 61.388 62.300 0.012 0.000 0.974 36 V CB 2.486 34.316 31.823 0.011 0.000 1.040 36 V HN 0.252 nan 8.190 nan 0.000 0.428 37 V N 4.085 124.031 119.914 0.054 0.000 2.733 37 V HA 0.823 4.943 4.120 0.000 0.000 0.306 37 V C -0.267 175.881 176.094 0.089 0.000 1.084 37 V CA -0.583 61.767 62.300 0.083 0.000 0.905 37 V CB 1.954 33.858 31.823 0.135 0.000 1.010 37 V HN 1.107 nan 8.190 nan 0.000 0.424 38 R N 1.620 122.172 120.500 0.087 0.000 3.034 38 R HA 0.686 5.026 4.340 0.000 0.000 0.264 38 R C -1.109 175.242 176.300 0.086 0.000 1.030 38 R CA -0.556 55.595 56.100 0.083 0.000 0.903 38 R CB 1.637 31.973 30.300 0.059 0.000 1.414 38 R HN 0.600 nan 8.270 nan 0.000 0.429 39 T N -0.552 114.048 114.554 0.077 0.000 2.779 39 T HA 0.631 4.981 4.350 0.000 0.000 0.280 39 T C -0.371 174.367 174.700 0.064 0.000 0.987 39 T CA -0.654 61.494 62.100 0.079 0.000 0.966 39 T CB 1.596 70.509 68.868 0.076 0.000 0.933 39 T HN 0.321 nan 8.240 nan 0.000 0.442 40 V N 3.674 123.629 119.914 0.069 0.000 2.581 40 V HA 0.614 4.734 4.120 0.000 0.000 0.303 40 V C 0.912 177.029 176.094 0.038 0.000 1.041 40 V CA -0.934 61.395 62.300 0.048 0.000 0.907 40 V CB 1.999 33.849 31.823 0.044 0.000 0.994 40 V HN 1.186 nan 8.190 nan 0.000 0.442 41 T N 3.278 117.847 114.554 0.025 0.000 2.869 41 T HA 0.444 4.794 4.350 0.000 0.000 0.295 41 T C -1.914 172.788 174.700 0.004 0.000 0.987 41 T CA -1.218 60.893 62.100 0.017 0.000 1.109 41 T CB 1.339 70.216 68.868 0.015 0.000 0.932 41 T HN 0.568 nan 8.240 nan 0.000 0.518 42 P HA 0.257 nan 4.420 nan 0.000 0.286 42 P C 0.240 177.530 177.300 -0.016 0.000 1.293 42 P CA -0.676 62.412 63.100 -0.021 0.000 0.770 42 P CB 0.928 32.614 31.700 -0.024 0.000 1.206 43 K N -0.213 120.173 120.400 -0.023 0.000 2.774 43 K HA 0.006 4.326 4.320 0.000 0.000 0.297 43 K C 1.714 178.307 176.600 -0.011 0.000 1.044 43 K CA -0.130 56.147 56.287 -0.018 0.000 1.011 43 K CB -0.219 32.268 32.500 -0.022 0.000 1.214 43 K HN 0.327 nan 8.250 nan 0.000 0.477 44 K N 0.878 121.271 120.400 -0.010 0.000 2.001 44 K HA -0.142 4.178 4.320 0.000 0.000 0.214 44 K C -0.485 176.112 176.600 -0.005 0.000 1.050 44 K CA 1.809 58.092 56.287 -0.007 0.000 0.934 44 K CB -0.990 31.506 32.500 -0.007 0.000 0.718 44 K HN 0.399 nan 8.250 nan 0.000 0.443 45 P HA -0.044 nan 4.420 nan 0.000 0.218 45 P C -0.299 176.999 177.300 -0.003 0.000 1.152 45 P CA 1.052 64.149 63.100 -0.005 0.000 0.826 45 P CB -0.027 31.670 31.700 -0.006 0.000 0.790 46 N N 0.043 118.739 118.700 -0.006 0.000 2.443 46 N HA 0.358 5.098 4.740 0.000 0.000 0.294 46 N C -0.512 174.998 175.510 0.000 0.000 1.289 46 N CA -0.346 52.703 53.050 -0.003 0.000 0.966 46 N CB 0.504 38.986 38.487 -0.008 0.000 1.122 46 N HN 0.030 nan 8.380 nan 0.000 0.569 47 S N -1.396 114.307 115.700 0.004 0.000 2.546 47 S HA 0.638 5.108 4.470 0.000 0.000 0.303 47 S C -0.855 173.754 174.600 0.016 0.000 1.067 47 S CA -0.816 57.389 58.200 0.009 0.000 0.944 47 S CB 0.609 63.814 63.200 0.009 0.000 1.155 47 S HN 0.782 nan 8.310 nan 0.000 0.449 48 A N 2.154 124.986 122.820 0.020 0.000 4.258 48 A HA 0.952 5.272 4.320 0.000 0.000 0.158 48 A C -1.299 176.309 177.584 0.039 0.000 0.780 48 A CA -0.596 51.460 52.037 0.032 0.000 1.200 48 A CB 0.114 19.137 19.000 0.038 0.000 2.104 48 A HN 1.452 nan 8.150 nan 0.000 0.922 49 L N 0.613 121.869 121.223 0.056 0.000 2.512 49 L HA 0.242 4.582 4.340 0.000 0.000 0.291 49 L C -0.538 176.390 176.870 0.097 0.000 1.360 49 L CA -0.320 54.559 54.840 0.065 0.000 0.655 49 L CB 0.694 42.789 42.059 0.060 0.000 0.968 49 L HN 0.522 nan 8.230 nan 0.000 0.517 50 R N 0.610 121.177 120.500 0.112 0.000 2.678 50 R HA 0.089 4.429 4.340 0.000 0.000 0.264 50 R C 0.026 176.461 176.300 0.225 0.000 0.995 50 R CA 0.022 56.250 56.100 0.214 0.000 1.098 50 R CB 0.121 30.517 30.300 0.160 0.000 0.949 50 R HN -0.002 nan 8.270 nan 0.000 0.422 51 K N 1.556 122.104 120.400 0.247 0.000 2.234 51 K HA 0.334 4.654 4.320 0.000 0.000 0.277 51 K C -0.350 176.261 176.600 0.018 0.000 1.038 51 K CA -0.445 55.866 56.287 0.040 0.000 0.888 51 K CB 1.341 33.738 32.500 -0.171 0.000 1.091 51 K HN 0.470 nan 8.250 nan 0.000 0.467 52 V N -0.873 119.069 119.914 0.046 0.000 3.102 52 V HA 0.979 5.099 4.120 0.000 0.000 0.312 52 V C -0.948 175.159 176.094 0.020 0.000 1.135 52 V CA -1.420 60.920 62.300 0.066 0.000 1.022 52 V CB 2.033 33.933 31.823 0.128 0.000 1.056 52 V HN 0.628 nan 8.190 nan 0.000 0.436 53 A N 1.248 124.082 122.820 0.023 0.000 2.437 53 A HA 0.698 5.018 4.320 0.000 0.000 0.293 53 A C -0.659 176.936 177.584 0.017 0.000 1.038 53 A CA -0.729 51.319 52.037 0.019 0.000 0.708 53 A CB 1.560 20.563 19.000 0.006 0.000 1.251 53 A HN 0.918 nan 8.150 nan 0.000 0.409 54 K N 1.777 122.185 120.400 0.013 0.000 2.339 54 K HA 0.523 4.843 4.320 0.000 0.000 0.286 54 K C -0.904 175.687 176.600 -0.015 0.000 1.050 54 K CA 0.036 56.324 56.287 0.001 0.000 0.956 54 K CB 0.602 33.102 32.500 0.000 0.000 0.990 54 K HN 0.477 nan 8.250 nan 0.000 0.475 55 V N 4.430 124.326 119.914 -0.029 0.000 2.735 55 V HA 0.384 4.504 4.120 0.000 0.000 0.310 55 V C -0.435 175.631 176.094 -0.046 0.000 1.061 55 V CA -0.989 61.287 62.300 -0.040 0.000 0.913 55 V CB 1.869 33.666 31.823 -0.043 0.000 1.005 55 V HN 0.726 nan 8.190 nan 0.000 0.428 56 R N 3.432 123.904 120.500 -0.046 0.000 2.215 56 R HA 0.513 4.853 4.340 0.000 0.000 0.336 56 R C -0.958 175.320 176.300 -0.036 0.000 0.996 56 R CA -0.562 55.515 56.100 -0.038 0.000 0.847 56 R CB 0.552 30.824 30.300 -0.046 0.000 1.127 56 R HN 0.486 nan 8.270 nan 0.000 0.465 57 L N 2.307 123.516 121.223 -0.024 0.000 2.454 57 L HA 0.215 4.555 4.340 0.000 0.000 0.256 57 L C 1.838 178.707 176.870 -0.002 0.000 1.136 57 L CA 0.228 55.054 54.840 -0.023 0.000 0.804 57 L CB 1.260 43.295 42.059 -0.040 0.000 1.181 57 L HN 0.714 nan 8.230 nan 0.000 0.469 58 T N -4.105 110.447 114.554 -0.004 0.000 3.113 58 T HA -0.049 4.301 4.350 0.000 0.000 0.256 58 T C 1.158 175.877 174.700 0.031 0.000 1.131 58 T CA 0.592 62.694 62.100 0.004 0.000 1.074 58 T CB -0.220 68.646 68.868 -0.004 0.000 0.944 58 T HN 0.580 nan 8.240 nan 0.000 0.516 59 S N 0.155 115.887 115.700 0.053 0.000 2.660 59 S HA 0.532 5.002 4.470 0.000 0.000 0.227 59 S C 1.884 176.624 174.600 0.233 0.000 0.948 59 S CA 0.035 58.302 58.200 0.112 0.000 0.948 59 S CB -0.587 62.643 63.200 0.050 0.000 0.779 59 S HN 0.893 nan 8.310 nan 0.000 0.487 60 G N 0.734 109.614 108.800 0.133 0.000 2.640 60 G HA2 -0.346 3.614 3.960 0.000 0.000 0.226 60 G HA3 -0.346 3.614 3.960 0.000 0.000 0.226 60 G C 0.112 175.058 174.900 0.078 0.000 1.222 60 G CA 0.200 45.346 45.100 0.077 0.000 0.729 60 G HN 0.538 nan 8.290 nan 0.000 0.516 61 Y N 1.513 121.786 120.300 -0.045 0.000 2.379 61 Y HA 0.432 4.982 4.550 0.000 0.000 0.354 61 Y C 1.130 176.987 175.900 -0.072 0.000 1.269 61 Y CA 0.696 58.762 58.100 -0.056 0.000 1.532 61 Y CB 0.298 38.717 38.460 -0.069 0.000 1.371 61 Y HN 0.460 nan 8.280 nan 0.000 0.666 62 E N 0.875 121.140 120.200 0.108 0.000 2.432 62 E HA 0.551 4.901 4.350 0.000 0.000 0.272 62 E C -1.908 174.698 176.600 0.010 0.000 0.937 62 E CA -0.508 55.905 56.400 0.021 0.000 0.812 62 E CB 0.691 30.389 29.700 -0.002 0.000 1.377 62 E HN 0.467 nan 8.360 nan 0.000 0.399 63 V N 0.582 120.465 119.914 -0.052 0.000 3.158 63 V HA 0.751 4.871 4.120 0.000 0.000 0.315 63 V C 0.203 176.269 176.094 -0.047 0.000 1.148 63 V CA -0.444 61.818 62.300 -0.064 0.000 1.042 63 V CB 1.358 33.046 31.823 -0.226 0.000 1.101 63 V HN 0.657 nan 8.190 nan 0.000 0.448 64 T N -1.155 113.404 114.554 0.008 0.000 2.929 64 T HA 0.903 5.253 4.350 0.000 0.000 0.284 64 T C -0.276 174.465 174.700 0.068 0.000 1.014 64 T CA 0.006 62.126 62.100 0.033 0.000 1.051 64 T CB 1.471 70.369 68.868 0.050 0.000 1.028 64 T HN 1.977 nan 8.240 nan 0.000 0.485 65 A N 1.480 124.342 122.820 0.070 0.000 2.515 65 A HA 0.687 5.007 4.320 0.000 0.000 0.296 65 A C -1.750 175.914 177.584 0.132 0.000 1.094 65 A CA -0.947 51.155 52.037 0.109 0.000 0.718 65 A CB 1.271 20.325 19.000 0.091 0.000 1.307 65 A HN 0.907 nan 8.150 nan 0.000 0.408 66 Y N 1.215 121.511 120.300 -0.007 0.000 2.334 66 Y HA 0.640 5.190 4.550 -0.000 0.000 0.328 66 Y C -0.078 175.879 175.900 0.094 0.000 1.130 66 Y CA -1.215 56.903 58.100 0.029 0.000 1.163 66 Y CB 1.083 39.554 38.460 0.019 0.000 1.207 66 Y HN 0.553 nan 8.280 nan 0.000 0.471 67 I N 7.034 127.130 120.570 -0.790 0.000 2.388 67 I HA 0.427 4.597 4.170 0.000 0.000 0.281 67 I C -2.699 172.848 176.117 -0.949 0.000 1.046 67 I CA -2.142 58.756 61.300 -0.670 0.000 1.187 67 I CB 0.871 38.538 38.000 -0.556 0.000 1.351 67 I HN 0.365 nan 8.210 nan 0.000 0.472 68 P HA 0.467 nan 4.420 nan 0.000 0.274 68 P C 0.369 177.485 177.300 -0.305 0.000 1.231 68 P CA 0.651 63.496 63.100 -0.425 0.000 0.790 68 P CB 1.704 33.182 31.700 -0.370 0.000 0.951 69 G N 1.502 110.256 108.800 -0.077 0.000 2.352 69 G HA2 -0.059 3.901 3.960 0.000 0.000 0.324 69 G HA3 -0.059 3.901 3.960 0.000 0.000 0.324 69 G C -1.500 173.449 174.900 0.083 0.000 1.249 69 G CA -0.634 44.517 45.100 0.084 0.000 1.053 69 G HN 0.519 nan 8.290 nan 0.000 0.492 70 E N 1.013 121.273 120.200 0.100 0.000 2.145 70 E HA 0.549 4.899 4.350 0.000 0.000 0.270 70 E C 0.868 177.524 176.600 0.093 0.000 0.906 70 E CA 0.430 56.883 56.400 0.087 0.000 0.761 70 E CB 0.931 30.679 29.700 0.079 0.000 1.116 70 E HN 2.110 nan 8.360 nan 0.000 0.408 71 G N 3.353 112.225 108.800 0.120 0.000 2.977 71 G HA2 -0.212 3.748 3.960 0.000 0.000 0.308 71 G HA3 -0.212 3.748 3.960 0.000 0.000 0.308 71 G C -0.227 174.827 174.900 0.256 0.000 1.491 71 G CA 0.372 45.578 45.100 0.177 0.000 0.971 71 G HN 0.881 nan 8.290 nan 0.000 0.557 72 H N -1.392 117.673 119.070 -0.007 0.000 2.932 72 H HA 0.466 5.022 4.556 0.000 0.000 0.307 72 H C 0.099 175.425 175.328 -0.004 0.000 1.391 72 H CA -0.466 55.575 56.048 -0.013 0.000 1.130 72 H CB 0.665 30.409 29.762 -0.030 0.000 1.836 72 H HN 0.817 nan 8.280 nan 0.000 0.522 73 N N 1.004 119.727 118.700 0.037 0.000 2.389 73 N HA 0.168 4.908 4.740 0.000 0.000 0.260 73 N C -0.737 174.789 175.510 0.026 0.000 1.191 73 N CA -0.287 52.750 53.050 -0.020 0.000 0.885 73 N CB 0.456 38.950 38.487 0.013 0.000 1.162 73 N HN 0.398 nan 8.380 nan 0.000 0.512 74 L N 0.717 121.998 121.223 0.097 0.000 2.275 74 L HA 0.384 4.724 4.340 0.000 0.000 0.288 74 L C 0.342 177.266 176.870 0.090 0.000 1.046 74 L CA -0.352 54.590 54.840 0.170 0.000 0.805 74 L CB 1.329 43.589 42.059 0.336 0.000 1.193 74 L HN 0.051 nan 8.230 nan 0.000 0.426 75 Q N 0.895 120.742 119.800 0.078 0.000 2.873 75 Q HA 0.172 4.512 4.340 0.000 0.000 0.297 75 Q C 0.346 176.408 176.000 0.103 0.000 1.064 75 Q CA -0.821 55.026 55.803 0.072 0.000 0.816 75 Q CB 1.831 30.602 28.738 0.054 0.000 1.481 75 Q HN 0.556 nan 8.270 nan 0.000 0.488 76 E N -0.212 120.067 120.200 0.132 0.000 2.284 76 E HA -0.263 4.087 4.350 0.000 0.000 0.200 76 E C 0.382 177.054 176.600 0.120 0.000 1.008 76 E CA 1.598 58.089 56.400 0.151 0.000 0.829 76 E CB 0.169 30.010 29.700 0.235 0.000 0.744 76 E HN 0.435 nan 8.360 nan 0.000 0.491 77 H N -1.768 117.307 119.070 0.008 0.000 3.233 77 H HA 0.280 4.836 4.556 -0.000 0.000 0.263 77 H C -0.301 175.029 175.328 0.003 0.000 1.168 77 H CA -0.080 55.969 56.048 0.002 0.000 1.159 77 H CB 0.832 30.593 29.762 -0.002 0.000 1.593 77 H HN -0.123 nan 8.280 nan 0.000 0.580 78 S N 1.614 117.384 115.700 0.116 0.000 2.737 78 S HA 0.019 4.489 4.470 0.000 0.000 0.315 78 S C 0.572 175.202 174.600 0.050 0.000 1.236 78 S CA -0.045 58.203 58.200 0.080 0.000 1.093 78 S CB 0.232 63.480 63.200 0.080 0.000 0.832 78 S HN 0.067 nan 8.310 nan 0.000 0.507 79 V N 4.703 124.640 119.914 0.038 0.000 3.003 79 V HA 0.587 4.707 4.120 0.000 0.000 0.305 79 V C 0.445 176.569 176.094 0.049 0.000 1.078 79 V CA -0.022 62.270 62.300 -0.013 0.000 1.083 79 V CB 1.550 33.317 31.823 -0.093 0.000 1.039 79 V HN 0.682 nan 8.190 nan 0.000 0.481 80 V N 4.141 124.083 119.914 0.047 0.000 3.236 80 V HA 0.518 4.638 4.120 0.000 0.000 0.287 80 V C -1.849 174.384 176.094 0.233 0.000 1.491 80 V CA -0.701 61.706 62.300 0.178 0.000 1.037 80 V CB 2.228 34.109 31.823 0.097 0.000 1.160 80 V HN 0.733 nan 8.190 nan 0.000 0.453 81 L N 4.173 125.575 121.223 0.298 0.000 2.295 81 L HA 0.707 5.047 4.340 0.000 0.000 0.285 81 L C -0.475 176.496 176.870 0.169 0.000 1.035 81 L CA -0.073 54.918 54.840 0.251 0.000 0.806 81 L CB 1.419 43.571 42.059 0.156 0.000 1.214 81 L HN 0.737 nan 8.230 nan 0.000 0.426 82 I N 4.556 125.241 120.570 0.192 0.000 2.353 82 I HA 0.349 4.519 4.170 0.000 0.000 0.293 82 I C 0.976 177.300 176.117 0.345 0.000 0.992 82 I CA 0.265 61.684 61.300 0.199 0.000 1.268 82 I CB 1.140 39.191 38.000 0.085 0.000 1.387 82 I HN 0.762 nan 8.210 nan 0.000 0.478 83 R N 4.940 125.656 120.500 0.361 0.000 2.087 83 R HA 0.343 4.683 4.340 0.000 0.000 0.216 83 R C 0.186 176.617 176.300 0.219 0.000 1.114 83 R CA 0.712 57.069 56.100 0.428 0.000 1.002 83 R CB 0.026 30.563 30.300 0.394 0.000 0.903 83 R HN 0.900 nan 8.270 nan 0.000 0.445 84 G N -0.705 108.237 108.800 0.237 0.000 3.439 84 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 84 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 84 G C -0.329 174.571 174.900 -0.000 0.000 1.075 84 G CA -0.467 44.669 45.100 0.061 0.000 0.926 84 G HN 0.680 nan 8.290 nan 0.000 0.485 85 G N 1.917 110.655 108.800 -0.103 0.000 1.980 85 G HA2 0.633 4.593 3.960 0.000 0.000 0.198 85 G HA3 0.633 4.593 3.960 0.000 0.000 0.198 85 G C 0.029 174.840 174.900 -0.148 0.000 1.587 85 G CA 0.375 45.454 45.100 -0.035 0.000 0.975 85 G HN 1.749 nan 8.290 nan 0.000 0.682 86 R N -0.111 120.275 120.500 -0.190 0.000 3.160 86 R HA 0.599 4.939 4.340 0.000 0.000 0.266 86 R C -0.544 175.641 176.300 -0.192 0.000 1.167 86 R CA -0.016 55.954 56.100 -0.217 0.000 1.124 86 R CB 0.408 30.609 30.300 -0.165 0.000 1.034 86 R HN 0.626 nan 8.270 nan 0.000 0.536 87 V N 0.541 120.352 119.914 -0.172 0.000 2.811 87 V HA 0.120 4.240 4.120 0.000 0.000 0.266 87 V C -0.309 175.712 176.094 -0.122 0.000 0.872 87 V CA -0.710 61.495 62.300 -0.159 0.000 0.992 87 V CB 0.916 32.572 31.823 -0.278 0.000 1.016 87 V HN 0.807 nan 8.190 nan 0.000 0.496 88 K N 2.304 122.656 120.400 -0.081 0.000 1.915 88 K HA -0.092 4.228 4.320 0.000 0.000 0.205 88 K C 0.304 176.864 176.600 -0.066 0.000 1.122 88 K CA 1.204 57.453 56.287 -0.064 0.000 1.308 88 K CB -0.237 32.236 32.500 -0.045 0.000 1.052 88 K HN 0.760 nan 8.250 nan 0.000 0.238 89 D N 1.042 121.395 120.400 -0.078 0.000 3.060 89 D HA 0.055 4.695 4.640 0.000 0.000 0.590 89 D C -1.155 175.097 176.300 -0.081 0.000 0.629 89 D CA -0.203 53.753 54.000 -0.073 0.000 1.082 89 D CB 0.074 40.825 40.800 -0.082 0.000 1.508 89 D HN 0.296 nan 8.370 nan 0.000 0.290 90 L N 2.162 123.325 121.223 -0.100 0.000 2.345 90 L HA 0.512 4.852 4.340 0.000 0.000 0.274 90 L C -2.388 174.446 176.870 -0.059 0.000 0.999 90 L CA -1.645 53.143 54.840 -0.086 0.000 0.849 90 L CB 1.790 43.771 42.059 -0.129 0.000 1.220 90 L HN -0.205 nan 8.230 nan 0.000 0.422 91 P HA -0.030 nan 4.420 nan 0.000 0.260 91 P C 0.988 178.281 177.300 -0.011 0.000 1.172 91 P CA 0.969 64.056 63.100 -0.021 0.000 0.760 91 P CB 0.697 32.391 31.700 -0.011 0.000 0.773 92 G N 2.156 110.950 108.800 -0.010 0.000 2.343 92 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 92 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 92 G C 0.307 175.220 174.900 0.022 0.000 0.989 92 G CA 0.309 45.415 45.100 0.011 0.000 0.627 92 G HN 0.538 nan 8.290 nan 0.000 0.549 93 V N 2.666 122.579 119.914 -0.002 0.000 2.377 93 V HA 0.337 4.457 4.120 0.000 0.000 0.254 93 V C 1.281 177.340 176.094 -0.058 0.000 1.060 93 V CA 1.012 63.314 62.300 0.004 0.000 1.068 93 V CB 0.205 32.014 31.823 -0.025 0.000 1.113 93 V HN 0.613 nan 8.190 nan 0.000 0.484 94 R N 3.666 124.151 120.500 -0.025 0.000 2.776 94 R HA 0.405 4.745 4.340 0.000 0.000 0.391 94 R C -1.381 174.619 176.300 -0.499 0.000 1.116 94 R CA -0.459 55.496 56.100 -0.242 0.000 1.056 94 R CB 0.268 30.399 30.300 -0.282 0.000 1.369 94 R HN 0.498 nan 8.270 nan 0.000 0.590 95 Y N -0.772 119.443 120.300 -0.143 0.000 2.521 95 Y HA 0.383 4.933 4.550 0.000 0.000 0.332 95 Y C -0.540 175.292 175.900 -0.114 0.000 1.121 95 Y CA -0.886 57.163 58.100 -0.086 0.000 1.037 95 Y CB 1.867 40.311 38.460 -0.027 0.000 1.330 95 Y HN 0.164 nan 8.280 nan 0.000 0.452 96 H N 1.579 120.778 119.070 0.214 0.000 2.616 96 H HA 0.636 5.192 4.556 0.000 0.000 0.353 96 H C -0.778 174.621 175.328 0.117 0.000 1.170 96 H CA -0.891 55.250 56.048 0.154 0.000 1.212 96 H CB 1.702 31.534 29.762 0.115 0.000 1.653 96 H HN 0.452 nan 8.280 nan 0.000 0.537 97 I N 2.496 123.186 120.570 0.199 0.000 2.342 97 I HA 0.036 4.206 4.170 0.000 0.000 0.291 97 I C 0.064 176.198 176.117 0.028 0.000 1.010 97 I CA -0.591 60.759 61.300 0.084 0.000 1.308 97 I CB 1.441 39.441 38.000 0.001 0.000 1.400 97 I HN 0.368 nan 8.210 nan 0.000 0.488 98 V N 7.083 127.016 119.914 0.031 0.000 1.907 98 V HA -0.008 4.112 4.120 0.000 0.000 0.245 98 V C 1.186 177.221 176.094 -0.098 0.000 1.731 98 V CA -0.113 62.157 62.300 -0.050 0.000 1.661 98 V CB -1.490 30.250 31.823 -0.137 0.000 1.567 98 V HN 0.626 nan 8.190 nan 0.000 0.502 99 R N 2.679 123.108 120.500 -0.118 0.000 2.560 99 R HA -0.042 4.298 4.340 0.000 0.000 0.296 99 R C 1.298 177.541 176.300 -0.096 0.000 0.873 99 R CA 1.292 57.318 56.100 -0.124 0.000 1.140 99 R CB -0.435 29.741 30.300 -0.207 0.000 0.875 99 R HN 1.022 nan 8.270 nan 0.000 0.419 100 G N 1.446 110.204 108.800 -0.070 0.000 2.135 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.183 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.183 100 G C -0.438 174.394 174.900 -0.113 0.000 1.004 100 G CA -0.076 44.983 45.100 -0.069 0.000 0.677 100 G HN 0.512 nan 8.290 nan 0.000 0.512 101 V N -0.596 119.239 119.914 -0.132 0.000 2.962 101 V HA 0.744 4.864 4.120 0.000 0.000 0.313 101 V C 1.133 177.144 176.094 -0.139 0.000 1.099 101 V CA -0.273 61.872 62.300 -0.257 0.000 0.971 101 V CB 1.501 33.075 31.823 -0.416 0.000 1.028 101 V HN 0.543 nan 8.190 nan 0.000 0.430 102 Y N 0.511 120.792 120.300 -0.033 0.000 2.756 102 Y HA -0.405 4.145 4.550 0.000 0.000 0.475 102 Y C 1.434 177.329 175.900 -0.008 0.000 1.097 102 Y CA 1.884 59.974 58.100 -0.018 0.000 2.884 102 Y CB -0.748 37.703 38.460 -0.015 0.000 1.110 102 Y HN 0.674 nan 8.280 nan 0.000 0.608 103 D N 0.640 121.158 120.400 0.197 0.000 2.431 103 D HA 0.405 5.045 4.640 0.000 0.000 0.213 103 D C -0.198 176.147 176.300 0.076 0.000 1.130 103 D CA 0.804 54.867 54.000 0.106 0.000 0.834 103 D CB 0.479 41.334 40.800 0.093 0.000 0.985 103 D HN 0.362 nan 8.370 nan 0.000 0.504 104 A N 1.082 123.941 122.820 0.065 0.000 2.280 104 A HA 0.665 4.985 4.320 0.000 0.000 0.320 104 A C 0.458 178.050 177.584 0.012 0.000 1.366 104 A CA -0.483 51.577 52.037 0.038 0.000 0.938 104 A CB 0.540 19.552 19.000 0.020 0.000 1.157 104 A HN 0.109 nan 8.150 nan 0.000 0.536 105 A N 2.348 125.181 122.820 0.022 0.000 2.332 105 A HA 0.651 4.971 4.320 0.000 0.000 0.258 105 A C 0.934 178.524 177.584 0.011 0.000 1.087 105 A CA 0.237 52.282 52.037 0.013 0.000 0.802 105 A CB 0.101 19.113 19.000 0.020 0.000 1.042 105 A HN 1.492 nan 8.150 nan 0.000 0.489 106 G N -0.762 108.045 108.800 0.011 0.000 2.606 106 G HA2 0.447 4.407 3.960 0.000 0.000 0.252 106 G HA3 0.447 4.407 3.960 0.000 0.000 0.252 106 G C -0.076 174.854 174.900 0.050 0.000 1.206 106 G CA -0.452 44.663 45.100 0.026 0.000 0.861 106 G HN 0.911 nan 8.290 nan 0.000 0.561 107 V N 1.106 121.075 119.914 0.092 0.000 2.493 107 V HA 0.024 4.144 4.120 0.000 0.000 0.292 107 V C 1.010 177.144 176.094 0.066 0.000 1.016 107 V CA 0.048 62.413 62.300 0.107 0.000 1.097 107 V CB 0.373 32.320 31.823 0.208 0.000 0.947 107 V HN 0.713 nan 8.190 nan 0.000 0.479 108 K N 4.335 124.764 120.400 0.049 0.000 2.379 108 K HA 0.105 4.425 4.320 0.000 0.000 0.284 108 K C -0.015 176.599 176.600 0.023 0.000 1.044 108 K CA -0.120 56.185 56.287 0.030 0.000 0.974 108 K CB 0.110 32.625 32.500 0.025 0.000 0.962 108 K HN 0.827 nan 8.250 nan 0.000 0.474 109 D N 1.331 121.738 120.400 0.012 0.000 2.809 109 D HA -0.155 4.485 4.640 0.000 0.000 0.234 109 D C -0.872 175.424 176.300 -0.007 0.000 1.111 109 D CA 0.792 54.793 54.000 0.003 0.000 0.726 109 D CB -0.756 40.047 40.800 0.005 0.000 1.089 109 D HN 0.513 nan 8.370 nan 0.000 0.436 110 R N 0.309 120.802 120.500 -0.011 0.000 2.294 110 R HA 0.515 4.855 4.340 0.000 0.000 0.319 110 R C 0.824 177.090 176.300 -0.055 0.000 0.984 110 R CA -0.291 55.782 56.100 -0.044 0.000 0.861 110 R CB 0.879 31.151 30.300 -0.046 0.000 1.104 110 R HN -0.197 nan 8.270 nan 0.000 0.451 111 K N 2.279 122.637 120.400 -0.071 0.000 2.273 111 K HA 0.255 4.575 4.320 0.000 0.000 0.206 111 K C 1.012 177.565 176.600 -0.079 0.000 1.072 111 K CA 0.379 56.630 56.287 -0.060 0.000 0.953 111 K CB 0.004 32.477 32.500 -0.045 0.000 1.043 111 K HN 0.305 nan 8.250 nan 0.000 0.477 112 K N 1.282 121.620 120.400 -0.103 0.000 1.994 112 K HA -0.013 4.307 4.320 0.000 0.000 0.229 112 K C 0.338 176.863 176.600 -0.124 0.000 1.007 112 K CA 1.241 57.461 56.287 -0.111 0.000 1.072 112 K CB -0.940 31.481 32.500 -0.130 0.000 0.735 112 K HN -0.008 nan 8.250 nan 0.000 0.461 113 S N 1.215 116.797 115.700 -0.197 0.000 2.430 113 S HA 0.248 4.718 4.470 0.000 0.000 0.289 113 S C 0.853 175.364 174.600 -0.148 0.000 1.143 113 S CA -0.342 57.763 58.200 -0.158 0.000 1.067 113 S CB 1.103 64.211 63.200 -0.153 0.000 0.964 113 S HN 0.199 nan 8.310 nan 0.000 0.485 114 R N 1.109 121.585 120.500 -0.039 0.000 2.446 114 R HA 0.132 4.472 4.340 0.000 0.000 0.254 114 R C 2.070 178.404 176.300 0.057 0.000 0.918 114 R CA 0.122 56.232 56.100 0.016 0.000 1.069 114 R CB 0.059 30.356 30.300 -0.004 0.000 1.194 114 R HN 0.600 nan 8.270 nan 0.000 0.534 115 S N 1.166 116.896 115.700 0.051 0.000 2.382 115 S HA -0.067 4.403 4.470 0.000 0.000 0.228 115 S C 0.708 175.352 174.600 0.073 0.000 1.027 115 S CA 1.138 59.365 58.200 0.046 0.000 0.991 115 S CB 0.212 63.435 63.200 0.039 0.000 0.823 115 S HN 0.156 nan 8.310 nan 0.000 0.469 116 K N -1.063 119.433 120.400 0.159 0.000 2.177 116 K HA 0.391 4.711 4.320 0.000 0.000 0.238 116 K C -0.157 176.662 176.600 0.366 0.000 1.015 116 K CA -0.472 55.943 56.287 0.214 0.000 0.922 116 K CB 0.144 32.858 32.500 0.356 0.000 1.127 116 K HN 0.165 nan 8.250 nan 0.000 0.469 117 Y N -0.662 119.612 120.300 -0.043 0.000 4.916 117 Y HA -0.283 4.267 4.550 -0.000 0.000 0.247 117 Y C 1.255 177.131 175.900 -0.040 0.000 0.962 117 Y CA 1.150 59.226 58.100 -0.040 0.000 1.933 117 Y CB -2.426 36.016 38.460 -0.030 0.000 1.451 117 Y HN 1.085 nan 8.280 nan 0.000 0.539 118 G N -0.729 108.109 108.800 0.064 0.000 2.317 118 G HA2 -0.440 3.520 3.960 0.000 0.000 0.265 118 G HA3 -0.440 3.520 3.960 0.000 0.000 0.265 118 G C 0.562 175.476 174.900 0.023 0.000 0.983 118 G CA 1.323 46.430 45.100 0.011 0.000 0.641 118 G HN 0.914 nan 8.290 nan 0.000 0.556 119 T N 1.590 116.180 114.554 0.059 0.000 2.888 119 T HA 0.443 4.793 4.350 0.000 0.000 0.301 119 T C 1.156 175.866 174.700 0.017 0.000 1.001 119 T CA 0.648 62.770 62.100 0.037 0.000 1.147 119 T CB 0.206 69.103 68.868 0.048 0.000 0.931 119 T HN 0.683 nan 8.240 nan 0.000 0.541 120 K N 3.235 123.637 120.400 0.004 0.000 2.362 120 K HA 0.398 4.718 4.320 0.000 0.000 0.245 120 K C 0.013 176.610 176.600 -0.005 0.000 1.040 120 K CA -1.120 55.166 56.287 -0.003 0.000 0.961 120 K CB 0.292 32.788 32.500 -0.007 0.000 1.252 120 K HN 0.260 nan 8.250 nan 0.000 0.503 121 K N 2.948 123.343 120.400 -0.008 0.000 2.319 121 K HA 0.022 4.342 4.320 0.000 0.000 0.277 121 K C -2.005 174.590 176.600 -0.009 0.000 1.111 121 K CA -1.289 54.992 56.287 -0.009 0.000 1.093 121 K CB -0.255 32.239 32.500 -0.009 0.000 0.910 121 K HN 0.345 nan 8.250 nan 0.000 0.452 122 P HA -0.018 nan 4.420 nan 0.000 0.262 122 P C -0.980 176.315 177.300 -0.008 0.000 1.455 122 P CA -0.301 62.794 63.100 -0.009 0.000 1.217 122 P CB 0.293 31.986 31.700 -0.011 0.000 1.625 123 K N 3.483 123.879 120.400 -0.007 0.000 2.163 123 K HA -0.091 4.229 4.320 0.000 0.000 0.267 123 K C 0.896 177.493 176.600 -0.006 0.000 1.098 123 K CA 0.344 56.627 56.287 -0.006 0.000 1.062 123 K CB -0.056 32.441 32.500 -0.006 0.000 1.033 123 K HN 0.339 nan 8.250 nan 0.000 0.396 124 E N 3.641 123.837 120.200 -0.007 0.000 2.431 124 E HA 0.195 4.545 4.350 0.000 0.000 0.200 124 E C 0.289 176.886 176.600 -0.006 0.000 0.995 124 E CA 0.408 56.804 56.400 -0.006 0.000 0.915 124 E CB -0.148 29.548 29.700 -0.007 0.000 0.930 124 E HN 0.413 nan 8.360 nan 0.000 0.496 125 A N 0.340 123.157 122.820 -0.006 0.000 2.208 125 A HA 0.109 4.429 4.320 0.000 0.000 0.277 125 A C 0.544 178.125 177.584 -0.005 0.000 1.377 125 A CA 0.995 53.029 52.037 -0.005 0.000 0.758 125 A CB -1.893 17.104 19.000 -0.004 0.000 1.122 125 A HN 1.175 nan 8.150 nan 0.000 0.350 126 A N 0.000 122.817 122.820 -0.005 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486