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 1hnz_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.900 113.653 114.554 -0.001 0.000 2.734 6 T HA 0.148 4.498 4.350 0.000 0.000 0.314 6 T C 1.292 175.991 174.700 -0.001 0.000 1.057 6 T CA -0.520 61.579 62.100 -0.001 0.000 1.047 6 T CB 0.494 69.361 68.868 -0.001 0.000 0.991 6 T HN 0.248 nan 8.240 nan 0.000 0.540 7 I N 1.478 122.048 120.570 -0.001 0.000 2.179 7 I HA -0.101 4.069 4.170 0.000 0.000 0.242 7 I C 2.539 178.655 176.117 -0.001 0.000 1.088 7 I CA 1.391 62.691 61.300 -0.001 0.000 1.357 7 I CB -1.758 36.242 38.000 -0.001 0.000 1.051 7 I HN 0.799 nan 8.210 nan 0.000 0.409 8 N N 0.864 119.563 118.700 -0.001 0.000 2.061 8 N HA -0.249 4.491 4.740 0.000 0.000 0.193 8 N C 1.846 177.356 175.510 -0.001 0.000 1.030 8 N CA 1.679 54.728 53.050 -0.001 0.000 0.856 8 N CB -0.055 38.432 38.487 -0.000 0.000 1.023 8 N HN 0.381 nan 8.380 nan 0.000 0.424 9 Q N -0.186 119.614 119.800 -0.001 0.000 2.045 9 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 9 Q C 2.201 178.201 176.000 -0.001 0.000 0.991 9 Q CA 1.434 57.236 55.803 -0.001 0.000 0.851 9 Q CB -0.312 28.425 28.738 -0.001 0.000 0.911 9 Q HN 0.442 nan 8.270 nan 0.000 0.418 10 L N 0.058 121.280 121.223 -0.001 0.000 2.127 10 L HA -0.209 4.131 4.340 0.000 0.000 0.211 10 L C 2.276 179.146 176.870 -0.001 0.000 1.089 10 L CA 0.755 55.595 54.840 -0.001 0.000 0.757 10 L CB -0.303 41.755 42.059 -0.001 0.000 0.899 10 L HN 0.122 nan 8.230 nan 0.000 0.434 11 V N -0.870 119.044 119.914 -0.001 0.000 2.488 11 V HA -0.175 3.945 4.120 0.000 0.000 0.246 11 V C 2.529 178.623 176.094 -0.000 0.000 1.046 11 V CA 1.348 63.648 62.300 -0.001 0.000 1.053 11 V CB -0.491 31.332 31.823 -0.001 0.000 0.679 11 V HN 0.376 nan 8.190 nan 0.000 0.458 12 R N 0.451 120.951 120.500 -0.000 0.000 2.064 12 R HA -0.074 4.266 4.340 0.000 0.000 0.228 12 R C 2.283 178.583 176.300 -0.000 0.000 1.144 12 R CA 1.477 57.577 56.100 -0.000 0.000 0.932 12 R CB -0.212 30.087 30.300 -0.000 0.000 0.833 12 R HN 0.424 nan 8.270 nan 0.000 0.429 13 K N -0.514 119.886 120.400 -0.000 0.000 2.334 13 K HA 0.146 4.466 4.320 0.000 0.000 0.195 13 K C 0.700 177.299 176.600 -0.000 0.000 1.045 13 K CA 0.384 56.671 56.287 -0.000 0.000 1.004 13 K CB 0.650 33.150 32.500 -0.000 0.000 0.837 13 K HN 0.331 nan 8.250 nan 0.000 0.510 14 G N 2.288 111.088 108.800 -0.001 0.000 2.939 14 G HA2 -0.267 3.693 3.960 0.000 0.000 0.278 14 G HA3 -0.267 3.693 3.960 0.000 0.000 0.278 14 G C -0.892 174.007 174.900 -0.001 0.000 1.487 14 G CA -0.652 44.448 45.100 -0.001 0.000 0.935 14 G HN 0.127 nan 8.290 nan 0.000 0.553 15 R N 0.719 121.218 120.500 -0.001 0.000 2.265 15 R HA 0.245 4.585 4.340 0.000 0.000 0.314 15 R C 0.701 177.000 176.300 -0.001 0.000 1.053 15 R CA -0.432 55.667 56.100 -0.001 0.000 0.931 15 R CB 1.083 31.382 30.300 -0.002 0.000 1.024 15 R HN 0.762 nan 8.270 nan 0.000 0.457 16 E N 3.737 123.936 120.200 -0.001 0.000 2.217 16 E HA 0.009 4.359 4.350 0.000 0.000 0.279 16 E C -0.471 176.128 176.600 -0.002 0.000 1.068 16 E CA -0.399 56.000 56.400 -0.001 0.000 0.882 16 E CB 0.588 30.287 29.700 -0.001 0.000 1.039 16 E HN 0.077 nan 8.360 nan 0.000 0.418 17 K N 2.628 123.027 120.400 -0.002 0.000 2.382 17 K HA 0.101 4.421 4.320 0.000 0.000 0.275 17 K C -0.159 176.439 176.600 -0.003 0.000 1.009 17 K CA -0.231 56.055 56.287 -0.002 0.000 0.970 17 K CB 1.192 33.691 32.500 -0.002 0.000 0.934 17 K HN 0.362 nan 8.250 nan 0.000 0.479 18 V N 3.286 123.198 119.914 -0.003 0.000 2.924 18 V HA 0.083 4.203 4.120 0.000 0.000 0.305 18 V C 0.726 176.817 176.094 -0.004 0.000 1.073 18 V CA 0.022 62.319 62.300 -0.004 0.000 1.098 18 V CB 0.540 32.359 31.823 -0.005 0.000 1.000 18 V HN 0.595 nan 8.190 nan 0.000 0.484 19 R N 2.816 123.314 120.500 -0.004 0.000 2.422 19 R HA 0.358 4.698 4.340 0.000 0.000 0.307 19 R C -0.782 175.515 176.300 -0.005 0.000 1.004 19 R CA -0.670 55.428 56.100 -0.003 0.000 0.882 19 R CB 1.438 31.737 30.300 -0.001 0.000 1.164 19 R HN 0.622 nan 8.270 nan 0.000 0.489 20 K N 2.816 123.212 120.400 -0.007 0.000 2.368 20 K HA 0.119 4.439 4.320 0.000 0.000 0.282 20 K C -0.261 176.334 176.600 -0.008 0.000 1.035 20 K CA 0.164 56.445 56.287 -0.009 0.000 0.973 20 K CB 0.984 33.476 32.500 -0.012 0.000 0.957 20 K HN 0.181 nan 8.250 nan 0.000 0.474 21 K N 1.819 122.214 120.400 -0.009 0.000 2.253 21 K HA 0.090 4.410 4.320 0.000 0.000 0.277 21 K C -0.095 176.498 176.600 -0.011 0.000 1.053 21 K CA -0.324 55.960 56.287 -0.006 0.000 0.892 21 K CB 1.588 34.086 32.500 -0.003 0.000 1.102 21 K HN 0.443 nan 8.250 nan 0.000 0.469 22 S N 2.256 117.949 115.700 -0.011 0.000 2.552 22 S HA -0.007 4.463 4.470 0.000 0.000 0.289 22 S C 0.576 175.164 174.600 -0.020 0.000 1.304 22 S CA 0.098 58.287 58.200 -0.017 0.000 1.063 22 S CB 0.380 63.571 63.200 -0.016 0.000 0.848 22 S HN 0.527 nan 8.310 nan 0.000 0.499 23 K N 2.742 123.121 120.400 -0.034 0.000 2.446 23 K HA 0.269 4.589 4.320 0.000 0.000 0.203 23 K C -0.976 175.581 176.600 -0.071 0.000 1.027 23 K CA 0.021 56.276 56.287 -0.052 0.000 1.166 23 K CB 0.551 33.012 32.500 -0.066 0.000 0.869 23 K HN 0.388 nan 8.250 nan 0.000 0.504 24 V N 2.007 121.906 119.914 -0.026 0.000 2.707 24 V HA 0.147 4.267 4.120 0.000 0.000 0.271 24 V C -2.773 173.368 176.094 0.079 0.000 1.013 24 V CA -1.157 61.171 62.300 0.045 0.000 0.908 24 V CB 1.882 33.740 31.823 0.059 0.000 1.051 24 V HN 0.012 nan 8.190 nan 0.000 0.476 25 P HA 0.367 nan 4.420 nan 0.000 0.219 25 P C 0.564 177.668 177.300 -0.327 0.000 1.847 25 P CA -0.048 62.964 63.100 -0.147 0.000 1.059 25 P CB 0.888 32.464 31.700 -0.208 0.000 1.900 26 A N 2.138 124.860 122.820 -0.163 0.000 2.310 26 A HA 0.178 4.498 4.320 0.000 0.000 0.230 26 A C 0.789 178.250 177.584 -0.205 0.000 1.294 26 A CA -0.072 51.832 52.037 -0.222 0.000 0.898 26 A CB -1.244 17.691 19.000 -0.108 0.000 0.917 26 A HN 0.448 nan 8.150 nan 0.000 0.491 27 L N -1.765 119.297 121.223 -0.269 0.000 3.727 27 L HA -0.368 3.972 4.340 0.000 0.000 0.327 27 L C 1.040 177.863 176.870 -0.078 0.000 1.191 27 L CA 1.907 56.645 54.840 -0.170 0.000 1.314 27 L CB -0.352 41.631 42.059 -0.126 0.000 1.369 27 L HN 0.685 nan 8.230 nan 0.000 0.566 28 K N 0.155 120.535 120.400 -0.033 0.000 2.850 28 K HA -0.271 4.049 4.320 0.000 0.000 0.254 28 K C 1.000 177.584 176.600 -0.027 0.000 0.991 28 K CA 1.067 57.345 56.287 -0.016 0.000 0.751 28 K CB -2.248 30.249 32.500 -0.004 0.000 1.215 28 K HN 1.424 nan 8.250 nan 0.000 0.473 29 G N 0.275 109.050 108.800 -0.042 0.000 2.402 29 G HA2 -0.300 3.660 3.960 0.000 0.000 0.300 29 G HA3 -0.300 3.660 3.960 0.000 0.000 0.300 29 G C 0.385 175.252 174.900 -0.055 0.000 0.987 29 G CA 0.667 45.739 45.100 -0.046 0.000 0.881 29 G HN 0.815 nan 8.290 nan 0.000 0.512 30 A N -0.392 122.395 122.820 -0.054 0.000 2.386 30 A HA 0.629 4.949 4.320 0.000 0.000 0.246 30 A C 0.016 177.527 177.584 -0.122 0.000 1.089 30 A CA -0.104 51.900 52.037 -0.054 0.000 0.790 30 A CB 0.500 19.489 19.000 -0.018 0.000 1.042 30 A HN 0.184 nan 8.150 nan 0.000 0.497 31 P HA 0.183 nan 4.420 nan 0.000 0.222 31 P C -0.465 176.314 177.300 -0.869 0.000 1.157 31 P CA 0.913 63.726 63.100 -0.477 0.000 0.816 31 P CB 0.132 31.608 31.700 -0.372 0.000 0.813 32 F N -2.041 117.908 119.950 -0.002 0.000 2.692 32 F HA 0.658 5.185 4.527 0.000 0.000 0.320 32 F C 0.013 175.809 175.800 -0.006 0.000 1.123 32 F CA -1.015 56.983 58.000 -0.003 0.000 0.961 32 F CB 1.474 40.468 39.000 -0.010 0.000 1.383 32 F HN -0.508 nan 8.300 nan 0.000 0.483 33 R N 0.583 121.213 120.500 0.217 0.000 2.644 33 R HA 0.530 4.870 4.340 0.000 0.000 0.257 33 R C -1.809 174.570 176.300 0.132 0.000 1.082 33 R CA -0.896 55.274 56.100 0.117 0.000 0.927 33 R CB 1.709 32.017 30.300 0.013 0.000 1.258 33 R HN 0.802 nan 8.270 nan 0.000 0.459 34 R N 1.753 122.343 120.500 0.150 0.000 2.598 34 R HA 0.878 5.218 4.340 0.000 0.000 0.279 34 R C -0.475 175.877 176.300 0.088 0.000 0.984 34 R CA -0.538 55.675 56.100 0.187 0.000 0.999 34 R CB 1.945 32.432 30.300 0.312 0.000 1.114 34 R HN 0.615 nan 8.270 nan 0.000 0.493 35 G N 0.231 109.079 108.800 0.079 0.000 2.827 35 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 35 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 35 G C -1.579 173.341 174.900 0.034 0.000 1.362 35 G CA -0.864 44.260 45.100 0.040 0.000 0.809 35 G HN 0.419 nan 8.290 nan 0.000 0.522 36 V N -0.323 119.610 119.914 0.032 0.000 2.540 36 V HA 0.373 4.493 4.120 0.000 0.000 0.302 36 V C 0.092 176.213 176.094 0.046 0.000 1.035 36 V CA -0.822 61.503 62.300 0.042 0.000 0.873 36 V CB 1.246 33.100 31.823 0.051 0.000 0.992 36 V HN 0.923 nan 8.190 nan 0.000 0.428 37 C N 3.271 122.594 119.300 0.039 0.000 2.652 37 C HA 0.366 4.826 4.460 0.000 0.000 0.412 37 C C 1.838 176.828 174.990 -0.001 0.000 1.294 37 C CA 0.097 59.121 59.018 0.010 0.000 2.127 37 C CB 0.430 28.163 27.740 -0.011 0.000 2.691 37 C HN 1.066 nan 8.230 nan 0.000 0.615 38 T N 0.718 115.264 114.554 -0.015 0.000 3.114 38 T HA 0.169 4.519 4.350 0.000 0.000 0.240 38 T C 0.022 174.685 174.700 -0.060 0.000 0.983 38 T CA 0.484 62.571 62.100 -0.022 0.000 1.151 38 T CB 0.276 69.151 68.868 0.011 0.000 0.974 38 T HN 0.523 nan 8.240 nan 0.000 0.442 39 V N 1.765 121.655 119.914 -0.040 0.000 2.686 39 V HA 0.526 4.647 4.120 0.000 0.000 0.306 39 V C -0.826 175.247 176.094 -0.035 0.000 1.065 39 V CA -0.914 61.362 62.300 -0.039 0.000 0.894 39 V CB 2.362 34.174 31.823 -0.019 0.000 1.004 39 V HN 0.017 nan 8.190 nan 0.000 0.424 40 V N 4.731 124.626 119.914 -0.031 0.000 2.205 40 V HA 0.340 4.460 4.120 0.000 0.000 0.263 40 V C 0.753 176.843 176.094 -0.008 0.000 1.138 40 V CA -0.192 62.092 62.300 -0.026 0.000 1.059 40 V CB 0.352 32.179 31.823 0.006 0.000 1.232 40 V HN 0.882 nan 8.190 nan 0.000 0.469 41 R N 1.806 122.297 120.500 -0.015 0.000 3.066 41 R HA 0.350 4.690 4.340 0.000 0.000 0.220 41 R C -0.301 175.999 176.300 0.001 0.000 1.122 41 R CA 0.278 56.376 56.100 -0.003 0.000 1.083 41 R CB 0.482 30.781 30.300 -0.001 0.000 0.947 41 R HN 0.457 nan 8.270 nan 0.000 0.495 42 T N 0.961 115.520 114.554 0.008 0.000 3.305 42 T HA 0.202 4.552 4.350 0.000 0.000 0.309 42 T C -0.831 173.882 174.700 0.021 0.000 0.889 42 T CA -0.611 61.498 62.100 0.014 0.000 1.386 42 T CB 0.871 69.751 68.868 0.021 0.000 0.929 42 T HN 0.251 nan 8.240 nan 0.000 0.538 43 V N 2.834 122.764 119.914 0.027 0.000 3.237 43 V HA 0.524 4.644 4.120 0.000 0.000 0.305 43 V C 1.207 177.324 176.094 0.039 0.000 1.096 43 V CA -0.393 61.927 62.300 0.034 0.000 1.130 43 V CB 0.996 32.845 31.823 0.042 0.000 1.048 43 V HN 0.910 nan 8.190 nan 0.000 0.484 44 T N 0.939 115.512 114.554 0.032 0.000 2.888 44 T HA 0.631 4.981 4.350 0.000 0.000 0.284 44 T C -2.548 172.168 174.700 0.028 0.000 1.017 44 T CA -1.979 60.139 62.100 0.030 0.000 1.022 44 T CB 1.836 70.717 68.868 0.022 0.000 1.013 44 T HN 0.464 nan 8.240 nan 0.000 0.465 45 P HA 0.293 nan 4.420 nan 0.000 0.280 45 P C -0.236 177.070 177.300 0.011 0.000 1.278 45 P CA -0.622 62.488 63.100 0.018 0.000 0.787 45 P CB 0.457 32.167 31.700 0.016 0.000 1.163 46 K N -1.127 119.276 120.400 0.005 0.000 2.082 46 K HA 0.419 4.739 4.320 0.000 0.000 0.242 46 K C 0.504 177.104 176.600 0.001 0.000 1.070 46 K CA -0.849 55.440 56.287 0.003 0.000 0.892 46 K CB 0.451 32.952 32.500 0.001 0.000 1.417 46 K HN 0.071 nan 8.250 nan 0.000 0.541 47 K N -0.460 119.940 120.400 0.000 0.000 3.169 47 K HA -0.295 4.025 4.320 0.000 0.000 0.200 47 K C -0.979 175.621 176.600 0.001 0.000 0.740 47 K CA 2.534 58.821 56.287 -0.000 0.000 0.792 47 K CB -2.399 30.100 32.500 -0.003 0.000 0.704 47 K HN 0.743 nan 8.250 nan 0.000 0.814 48 P HA 0.053 nan 4.420 nan 0.000 0.210 48 P C -0.406 176.896 177.300 0.003 0.000 1.112 48 P CA 0.484 63.585 63.100 0.001 0.000 0.927 48 P CB -0.084 31.617 31.700 0.000 0.000 0.796 49 N N 0.642 119.344 118.700 0.003 0.000 2.353 49 N HA 0.150 4.890 4.740 0.000 0.000 0.248 49 N C 0.098 175.613 175.510 0.009 0.000 1.240 49 N CA 0.428 53.481 53.050 0.006 0.000 0.862 49 N CB 0.178 38.667 38.487 0.004 0.000 1.086 49 N HN 0.104 nan 8.380 nan 0.000 0.453 50 S N 0.442 116.149 115.700 0.012 0.000 2.549 50 S HA 0.855 5.325 4.470 0.000 0.000 0.280 50 S C -1.230 173.382 174.600 0.021 0.000 1.109 50 S CA -0.036 58.173 58.200 0.015 0.000 0.905 50 S CB 1.525 64.732 63.200 0.012 0.000 1.081 50 S HN 0.831 nan 8.310 nan 0.000 0.477 51 A N 2.446 125.281 122.820 0.025 0.000 2.402 51 A HA 0.378 4.698 4.320 0.000 0.000 0.298 51 A C -2.318 175.289 177.584 0.038 0.000 0.949 51 A CA -0.826 51.230 52.037 0.031 0.000 0.560 51 A CB -0.124 18.899 19.000 0.039 0.000 1.465 51 A HN 0.891 nan 8.150 nan 0.000 0.519 52 L N 0.968 122.216 121.223 0.042 0.000 2.335 52 L HA 0.515 4.855 4.340 0.000 0.000 0.268 52 L C -0.038 176.868 176.870 0.060 0.000 1.037 52 L CA -0.759 54.106 54.840 0.043 0.000 0.895 52 L CB 0.913 42.990 42.059 0.031 0.000 1.266 52 L HN 0.593 nan 8.230 nan 0.000 0.439 53 R N 1.844 122.396 120.500 0.087 0.000 2.442 53 R HA 0.222 4.562 4.340 0.000 0.000 0.291 53 R C -0.308 176.012 176.300 0.032 0.000 1.069 53 R CA -0.378 55.805 56.100 0.139 0.000 1.022 53 R CB 0.200 30.670 30.300 0.284 0.000 0.976 53 R HN 0.177 nan 8.270 nan 0.000 0.443 54 K N 1.719 122.065 120.400 -0.091 0.000 2.312 54 K HA 0.307 4.627 4.320 0.000 0.000 0.287 54 K C -0.356 176.062 176.600 -0.304 0.000 1.062 54 K CA -0.125 56.061 56.287 -0.168 0.000 0.934 54 K CB 0.856 33.259 32.500 -0.162 0.000 1.027 54 K HN 0.247 nan 8.250 nan 0.000 0.478 55 V N 0.570 120.378 119.914 -0.177 0.000 3.164 55 V HA 0.915 5.035 4.120 0.000 0.000 0.313 55 V C -0.926 175.088 176.094 -0.133 0.000 1.188 55 V CA -1.189 61.028 62.300 -0.138 0.000 1.058 55 V CB 2.122 33.929 31.823 -0.026 0.000 1.110 55 V HN 0.733 nan 8.190 nan 0.000 0.453 56 A N 1.028 123.801 122.820 -0.079 0.000 2.512 56 A HA 0.647 4.967 4.320 0.000 0.000 0.294 56 A C -1.105 176.472 177.584 -0.012 0.000 1.054 56 A CA -0.748 51.252 52.037 -0.061 0.000 0.756 56 A CB 1.440 20.383 19.000 -0.095 0.000 1.293 56 A HN 0.507 nan 8.150 nan 0.000 0.395 57 K N 1.107 121.505 120.400 -0.004 0.000 2.270 57 K HA 0.557 4.877 4.320 0.000 0.000 0.276 57 K C -0.498 176.111 176.600 0.016 0.000 1.023 57 K CA -0.098 56.199 56.287 0.017 0.000 0.955 57 K CB 1.484 33.993 32.500 0.015 0.000 0.975 57 K HN 0.507 nan 8.250 nan 0.000 0.471 58 V N 2.712 122.643 119.914 0.027 0.000 2.709 58 V HA 0.327 4.447 4.120 0.000 0.000 0.308 58 V C -0.288 175.824 176.094 0.029 0.000 1.062 58 V CA -1.071 61.243 62.300 0.023 0.000 0.901 58 V CB 1.983 33.814 31.823 0.014 0.000 1.003 58 V HN 0.590 nan 8.190 nan 0.000 0.425 59 R N 4.224 124.744 120.500 0.032 0.000 2.230 59 R HA 0.462 4.802 4.340 0.000 0.000 0.337 59 R C -0.782 175.539 176.300 0.035 0.000 1.063 59 R CA -0.310 55.812 56.100 0.036 0.000 0.935 59 R CB 0.092 30.413 30.300 0.035 0.000 1.121 59 R HN 0.563 nan 8.270 nan 0.000 0.486 60 L N 3.588 124.837 121.223 0.045 0.000 2.417 60 L HA 0.134 4.474 4.340 0.000 0.000 0.268 60 L C 1.576 178.477 176.870 0.053 0.000 1.158 60 L CA 0.506 55.370 54.840 0.040 0.000 0.819 60 L CB 1.223 43.304 42.059 0.037 0.000 1.112 60 L HN 0.870 nan 8.230 nan 0.000 0.458 61 T N -2.634 111.945 114.554 0.042 0.000 3.007 61 T HA -0.123 4.227 4.350 0.000 0.000 0.270 61 T C 1.588 176.323 174.700 0.059 0.000 1.107 61 T CA 1.010 63.134 62.100 0.040 0.000 1.118 61 T CB -0.199 68.690 68.868 0.034 0.000 0.889 61 T HN 0.664 nan 8.240 nan 0.000 0.506 62 S N 0.740 116.486 115.700 0.077 0.000 2.515 62 S HA 0.354 4.824 4.470 0.000 0.000 0.231 62 S C 1.976 176.717 174.600 0.236 0.000 0.987 62 S CA 0.403 58.676 58.200 0.121 0.000 0.936 62 S CB -0.733 62.500 63.200 0.056 0.000 0.766 62 S HN 1.213 nan 8.310 nan 0.000 0.528 63 G N -0.569 108.339 108.800 0.180 0.000 2.176 63 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 63 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 63 G C -0.246 174.692 174.900 0.063 0.000 0.986 63 G CA 0.031 45.194 45.100 0.105 0.000 0.643 63 G HN 0.505 nan 8.290 nan 0.000 0.522 64 Y N 0.522 120.813 120.300 -0.015 0.000 2.387 64 Y HA 0.658 5.208 4.550 0.000 0.000 0.330 64 Y C 0.253 176.143 175.900 -0.017 0.000 1.133 64 Y CA -1.266 56.826 58.100 -0.013 0.000 1.152 64 Y CB 1.489 39.937 38.460 -0.020 0.000 1.215 64 Y HN 0.053 nan 8.280 nan 0.000 0.466 65 E N 2.048 122.319 120.200 0.118 0.000 2.101 65 E HA 0.493 4.843 4.350 0.000 0.000 0.260 65 E C -1.075 175.583 176.600 0.096 0.000 0.897 65 E CA -0.482 55.963 56.400 0.075 0.000 0.744 65 E CB 0.909 30.631 29.700 0.038 0.000 1.140 65 E HN 0.425 nan 8.360 nan 0.000 0.419 66 V N -0.418 119.545 119.914 0.083 0.000 3.102 66 V HA 0.679 4.799 4.120 0.000 0.000 0.312 66 V C 0.103 176.260 176.094 0.104 0.000 1.135 66 V CA -0.954 61.415 62.300 0.114 0.000 1.022 66 V CB 2.191 34.104 31.823 0.151 0.000 1.056 66 V HN 0.389 nan 8.190 nan 0.000 0.436 67 T N 2.484 117.127 114.554 0.148 0.000 2.869 67 T HA 0.740 5.090 4.350 0.000 0.000 0.295 67 T C 0.053 174.862 174.700 0.182 0.000 0.987 67 T CA 0.481 62.656 62.100 0.125 0.000 1.109 67 T CB 1.071 70.001 68.868 0.104 0.000 0.932 67 T HN 1.446 nan 8.240 nan 0.000 0.518 68 A N 2.848 125.739 122.820 0.119 0.000 2.435 68 A HA 0.671 4.991 4.320 0.000 0.000 0.304 68 A C -1.372 176.248 177.584 0.059 0.000 1.064 68 A CA -0.759 51.360 52.037 0.136 0.000 0.727 68 A CB 0.988 20.053 19.000 0.107 0.000 1.284 68 A HN 0.786 nan 8.150 nan 0.000 0.415 69 Y N 1.338 121.577 120.300 -0.103 0.000 2.307 69 Y HA 0.617 5.167 4.550 0.000 0.000 0.324 69 Y C -0.161 175.657 175.900 -0.137 0.000 1.238 69 Y CA -0.495 57.484 58.100 -0.202 0.000 1.280 69 Y CB 0.856 39.020 38.460 -0.492 0.000 1.248 69 Y HN 0.493 nan 8.280 nan 0.000 0.508 70 I N 8.131 128.142 120.570 -0.930 0.000 2.460 70 I HA 0.277 4.447 4.170 0.000 0.000 0.277 70 I C -2.322 173.474 176.117 -0.536 0.000 1.057 70 I CA -2.059 58.919 61.300 -0.536 0.000 1.179 70 I CB 0.762 38.441 38.000 -0.536 0.000 1.329 70 I HN 0.430 nan 8.210 nan 0.000 0.478 71 P HA 0.320 nan 4.420 nan 0.000 0.272 71 P C 0.219 177.634 177.300 0.191 0.000 1.240 71 P CA 0.490 63.807 63.100 0.363 0.000 0.791 71 P CB 1.186 33.292 31.700 0.676 0.000 0.978 72 G N 0.916 109.759 108.800 0.072 0.000 2.587 72 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 72 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 72 G C 0.467 175.308 174.900 -0.097 0.000 1.236 72 G CA -0.465 44.538 45.100 -0.161 0.000 0.820 72 G HN 0.382 nan 8.290 nan 0.000 0.645 73 E N -0.116 120.003 120.200 -0.134 0.000 2.031 73 E HA 0.087 4.437 4.350 0.000 0.000 0.193 73 E C 1.548 178.129 176.600 -0.031 0.000 0.994 73 E CA 1.905 58.261 56.400 -0.073 0.000 0.800 73 E CB -0.174 29.476 29.700 -0.083 0.000 0.752 73 E HN 1.268 nan 8.360 nan 0.000 0.447 74 G N 0.085 108.870 108.800 -0.025 0.000 2.659 74 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 74 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 74 G C -0.806 174.101 174.900 0.010 0.000 1.369 74 G CA -0.606 44.476 45.100 -0.030 0.000 0.937 74 G HN 0.179 nan 8.290 nan 0.000 0.485 75 H N -0.749 118.296 119.070 -0.041 0.000 3.024 75 H HA 0.547 5.103 4.556 0.000 0.000 0.305 75 H C -0.718 174.597 175.328 -0.022 0.000 1.506 75 H CA -0.710 55.320 56.048 -0.031 0.000 1.324 75 H CB 1.905 31.641 29.762 -0.043 0.000 1.925 75 H HN 0.512 nan 8.280 nan 0.000 0.661 76 N N 0.472 119.243 118.700 0.117 0.000 2.390 76 N HA 0.130 4.870 4.740 0.000 0.000 0.259 76 N C -0.899 174.703 175.510 0.154 0.000 1.395 76 N CA -0.253 52.823 53.050 0.043 0.000 0.852 76 N CB 0.245 38.750 38.487 0.030 0.000 1.371 76 N HN 0.392 nan 8.380 nan 0.000 0.491 77 L N 1.066 122.534 121.223 0.408 0.000 2.331 77 L HA 0.327 4.667 4.340 0.000 0.000 0.278 77 L C 0.470 177.425 176.870 0.141 0.000 1.106 77 L CA -0.092 54.875 54.840 0.211 0.000 0.824 77 L CB 0.844 42.949 42.059 0.077 0.000 1.142 77 L HN 0.046 nan 8.230 nan 0.000 0.443 78 Q N 1.381 121.213 119.800 0.055 0.000 2.814 78 Q HA 0.253 4.593 4.340 0.000 0.000 0.283 78 Q C 0.328 176.289 176.000 -0.066 0.000 1.071 78 Q CA -0.921 54.884 55.803 0.004 0.000 0.849 78 Q CB 1.554 30.292 28.738 0.000 0.000 1.437 78 Q HN 0.473 nan 8.270 nan 0.000 0.492 79 E N 0.164 120.271 120.200 -0.154 0.000 2.333 79 E HA -0.199 4.151 4.350 0.000 0.000 0.200 79 E C 0.290 176.498 176.600 -0.653 0.000 1.010 79 E CA 1.089 57.258 56.400 -0.385 0.000 0.841 79 E CB 0.142 29.551 29.700 -0.484 0.000 0.757 79 E HN 0.361 nan 8.360 nan 0.000 0.508 80 H N -1.367 117.710 119.070 0.011 0.000 2.985 80 H HA 0.125 4.681 4.556 0.000 0.000 0.246 80 H C -0.161 175.168 175.328 0.003 0.000 1.181 80 H CA -0.096 55.955 56.048 0.004 0.000 0.972 80 H CB 0.315 30.077 29.762 -0.001 0.000 2.016 80 H HN -0.032 nan 8.280 nan 0.000 0.672 81 S N 0.578 116.323 115.700 0.074 0.000 2.580 81 S HA 0.344 4.814 4.470 0.000 0.000 0.274 81 S C 0.660 175.292 174.600 0.054 0.000 1.329 81 S CA -0.609 57.628 58.200 0.062 0.000 1.036 81 S CB 2.222 65.456 63.200 0.056 0.000 0.919 81 S HN -0.016 nan 8.310 nan 0.000 0.515 82 V N 2.928 122.864 119.914 0.038 0.000 2.546 82 V HA 0.626 4.746 4.120 0.000 0.000 0.284 82 V C 0.298 176.470 176.094 0.130 0.000 1.050 82 V CA -0.227 62.081 62.300 0.013 0.000 0.981 82 V CB 1.317 33.060 31.823 -0.134 0.000 0.990 82 V HN 0.838 nan 8.190 nan 0.000 0.474 83 V N 5.605 125.635 119.914 0.194 0.000 3.165 83 V HA 0.711 4.831 4.120 0.000 0.000 0.309 83 V C -1.807 174.498 176.094 0.352 0.000 1.267 83 V CA -0.815 61.653 62.300 0.280 0.000 1.067 83 V CB 2.472 34.371 31.823 0.125 0.000 1.082 83 V HN 0.688 nan 8.190 nan 0.000 0.451 84 L N 2.546 123.868 121.223 0.165 0.000 2.372 84 L HA 0.634 4.974 4.340 0.000 0.000 0.274 84 L C -0.652 176.284 176.870 0.110 0.000 0.988 84 L CA 0.069 54.965 54.840 0.094 0.000 0.833 84 L CB 1.287 43.242 42.059 -0.172 0.000 1.236 84 L HN 0.580 nan 8.230 nan 0.000 0.410 85 I N 5.003 125.654 120.570 0.136 0.000 2.474 85 I HA 0.298 4.468 4.170 0.000 0.000 0.287 85 I C 1.005 177.285 176.117 0.272 0.000 1.048 85 I CA -0.025 61.362 61.300 0.144 0.000 1.383 85 I CB 0.942 38.930 38.000 -0.021 0.000 1.412 85 I HN 0.731 nan 8.210 nan 0.000 0.531 86 R N 4.386 125.081 120.500 0.324 0.000 2.509 86 R HA 0.419 4.759 4.340 0.000 0.000 0.297 86 R C 0.315 176.714 176.300 0.166 0.000 0.951 86 R CA 0.037 56.338 56.100 0.335 0.000 1.103 86 R CB 0.551 31.150 30.300 0.498 0.000 1.283 86 R HN 0.767 nan 8.270 nan 0.000 0.534 87 G N -0.367 108.618 108.800 0.308 0.000 2.850 87 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 87 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 87 G C 0.001 174.957 174.900 0.093 0.000 1.164 87 G CA -0.417 44.814 45.100 0.219 0.000 0.826 87 G HN 1.027 nan 8.290 nan 0.000 0.586 88 G N 1.608 110.428 108.800 0.033 0.000 2.677 88 G HA2 0.478 4.438 3.960 0.000 0.000 0.321 88 G HA3 0.478 4.438 3.960 0.000 0.000 0.321 88 G C -0.143 174.842 174.900 0.141 0.000 1.449 88 G CA 0.135 45.241 45.100 0.010 0.000 1.064 88 G HN 0.810 nan 8.290 nan 0.000 0.627 89 R N -0.508 119.999 120.500 0.012 0.000 2.611 89 R HA 0.766 5.106 4.340 0.000 0.000 0.243 89 R C -0.247 176.084 176.300 0.053 0.000 1.260 89 R CA -0.588 55.503 56.100 -0.015 0.000 1.095 89 R CB 0.797 31.050 30.300 -0.079 0.000 1.259 89 R HN 0.444 nan 8.270 nan 0.000 0.575 90 V N 1.192 121.080 119.914 -0.043 0.000 2.577 90 V HA 0.065 4.185 4.120 0.000 0.000 0.294 90 V C 0.285 176.331 176.094 -0.079 0.000 1.052 90 V CA -0.628 61.612 62.300 -0.101 0.000 0.891 90 V CB 1.543 33.222 31.823 -0.240 0.000 1.017 90 V HN 0.663 nan 8.190 nan 0.000 0.436 91 K N 2.068 122.430 120.400 -0.063 0.000 2.281 91 K HA -0.138 4.182 4.320 0.000 0.000 0.203 91 K C 1.201 177.776 176.600 -0.041 0.000 1.046 91 K CA 1.743 58.002 56.287 -0.046 0.000 0.938 91 K CB 0.095 32.573 32.500 -0.037 0.000 0.737 91 K HN 0.682 nan 8.250 nan 0.000 0.458 92 D N -0.888 119.480 120.400 -0.053 0.000 2.346 92 D HA 0.098 4.738 4.640 0.000 0.000 0.206 92 D C -0.412 175.876 176.300 -0.021 0.000 1.001 92 D CA 0.462 54.441 54.000 -0.034 0.000 0.871 92 D CB 0.387 41.167 40.800 -0.034 0.000 0.943 92 D HN 0.113 nan 8.370 nan 0.000 0.518 93 L N 1.516 122.721 121.223 -0.029 0.000 2.366 93 L HA 0.391 4.731 4.340 0.000 0.000 0.266 93 L C -2.502 174.364 176.870 -0.007 0.000 1.010 93 L CA -1.850 52.988 54.840 -0.005 0.000 0.879 93 L CB 2.009 44.079 42.059 0.018 0.000 1.228 93 L HN -0.355 nan 8.230 nan 0.000 0.439 94 P HA 0.211 nan 4.420 nan 0.000 0.271 94 P C 0.878 178.183 177.300 0.008 0.000 1.220 94 P CA 0.417 63.516 63.100 -0.003 0.000 0.768 94 P CB 1.133 32.833 31.700 0.001 0.000 0.848 95 G N 1.309 110.112 108.800 0.006 0.000 2.184 95 G HA2 -0.154 3.806 3.960 0.000 0.000 0.206 95 G HA3 -0.154 3.806 3.960 0.000 0.000 0.206 95 G C -0.240 174.683 174.900 0.038 0.000 0.995 95 G CA -0.225 44.891 45.100 0.026 0.000 0.651 95 G HN 0.498 nan 8.290 nan 0.000 0.511 96 V N 0.754 120.677 119.914 0.014 0.000 2.350 96 V HA 0.561 4.681 4.120 0.000 0.000 0.285 96 V C 1.023 177.079 176.094 -0.063 0.000 1.014 96 V CA -0.580 61.736 62.300 0.027 0.000 0.831 96 V CB 1.237 33.084 31.823 0.040 0.000 1.000 96 V HN 0.298 nan 8.190 nan 0.000 0.433 97 R N 2.307 122.702 120.500 -0.176 0.000 2.335 97 R HA 0.300 4.640 4.340 0.000 0.000 0.210 97 R C -0.694 175.177 176.300 -0.715 0.000 0.892 97 R CA 0.354 56.108 56.100 -0.576 0.000 1.048 97 R CB 0.608 30.314 30.300 -0.991 0.000 1.067 97 R HN 0.689 nan 8.270 nan 0.000 0.524 98 Y N -1.359 119.002 120.300 0.102 0.000 2.545 98 Y HA 0.418 4.968 4.550 0.000 0.000 0.348 98 Y C -0.073 175.953 175.900 0.210 0.000 1.002 98 Y CA -1.494 56.702 58.100 0.160 0.000 1.039 98 Y CB 0.791 39.313 38.460 0.103 0.000 1.271 98 Y HN -0.151 nan 8.280 nan 0.000 0.467 99 H N 0.603 119.829 119.070 0.259 0.000 2.544 99 H HA 0.573 5.129 4.556 0.000 0.000 0.342 99 H C -0.741 174.706 175.328 0.198 0.000 1.185 99 H CA -0.884 55.308 56.048 0.241 0.000 1.264 99 H CB 1.228 31.113 29.762 0.206 0.000 1.607 99 H HN 0.568 nan 8.280 nan 0.000 0.550 100 I N 1.677 122.400 120.570 0.255 0.000 2.321 100 I HA 0.088 4.258 4.170 0.000 0.000 0.291 100 I C -0.333 175.866 176.117 0.136 0.000 0.998 100 I CA -0.716 60.674 61.300 0.151 0.000 1.227 100 I CB 1.142 39.177 38.000 0.059 0.000 1.368 100 I HN 0.181 nan 8.210 nan 0.000 0.466 101 V N 8.217 128.185 119.914 0.089 0.000 2.425 101 V HA 0.057 4.177 4.120 0.000 0.000 0.276 101 V C 0.712 176.800 176.094 -0.009 0.000 1.017 101 V CA -0.051 62.255 62.300 0.011 0.000 1.062 101 V CB -0.401 31.348 31.823 -0.124 0.000 0.997 101 V HN 0.612 nan 8.190 nan 0.000 0.476 102 R N 4.251 124.771 120.500 0.033 0.000 2.298 102 R HA 0.506 4.846 4.340 0.000 0.000 0.310 102 R C 1.149 177.452 176.300 0.006 0.000 1.068 102 R CA 0.459 56.588 56.100 0.048 0.000 0.957 102 R CB 0.885 31.261 30.300 0.127 0.000 1.003 102 R HN 1.001 nan 8.270 nan 0.000 0.454 103 G N 1.338 110.131 108.800 -0.011 0.000 2.205 103 G HA2 -0.205 3.755 3.960 0.000 0.000 0.180 103 G HA3 -0.205 3.755 3.960 0.000 0.000 0.180 103 G C -0.282 174.566 174.900 -0.086 0.000 1.004 103 G CA -0.569 44.511 45.100 -0.033 0.000 0.670 103 G HN 0.427 nan 8.290 nan 0.000 0.496 104 V N 1.437 121.270 119.914 -0.136 0.000 2.495 104 V HA 0.729 4.849 4.120 0.000 0.000 0.298 104 V C 0.886 176.883 176.094 -0.160 0.000 1.031 104 V CA -0.150 61.978 62.300 -0.288 0.000 0.871 104 V CB 0.660 32.161 31.823 -0.537 0.000 0.988 104 V HN 0.532 nan 8.190 nan 0.000 0.432 105 Y N 1.788 122.076 120.300 -0.020 0.000 2.887 105 Y HA -0.371 4.179 4.550 0.000 0.000 0.467 105 Y C 1.264 177.166 175.900 0.003 0.000 1.191 105 Y CA 0.710 58.806 58.100 -0.007 0.000 2.537 105 Y CB -0.877 37.580 38.460 -0.005 0.000 1.225 105 Y HN 0.592 nan 8.280 nan 0.000 0.630 106 D N 1.204 121.740 120.400 0.227 0.000 2.340 106 D HA 0.267 4.907 4.640 0.000 0.000 0.220 106 D C 0.217 176.576 176.300 0.099 0.000 1.039 106 D CA 1.005 55.078 54.000 0.122 0.000 0.866 106 D CB -0.111 40.745 40.800 0.093 0.000 0.913 106 D HN 0.503 nan 8.370 nan 0.000 0.523 107 A N 0.895 123.774 122.820 0.099 0.000 2.316 107 A HA 0.616 4.936 4.320 0.000 0.000 0.311 107 A C 0.462 178.080 177.584 0.057 0.000 1.339 107 A CA -0.510 51.570 52.037 0.072 0.000 0.960 107 A CB 0.179 19.212 19.000 0.054 0.000 1.152 107 A HN 0.121 nan 8.150 nan 0.000 0.547 108 A N 2.566 125.423 122.820 0.062 0.000 2.371 108 A HA 0.625 4.945 4.320 0.000 0.000 0.257 108 A C 0.923 178.540 177.584 0.055 0.000 1.089 108 A CA 0.215 52.281 52.037 0.049 0.000 0.794 108 A CB 0.173 19.198 19.000 0.042 0.000 1.029 108 A HN 1.471 nan 8.150 nan 0.000 0.488 109 G N -0.155 108.674 108.800 0.048 0.000 2.527 109 G HA2 0.442 4.402 3.960 0.000 0.000 0.248 109 G HA3 0.442 4.402 3.960 0.000 0.000 0.248 109 G C -0.036 174.902 174.900 0.063 0.000 1.231 109 G CA -0.431 44.708 45.100 0.066 0.000 0.838 109 G HN 0.843 nan 8.290 nan 0.000 0.570 110 V N 2.043 122.006 119.914 0.082 0.000 2.493 110 V HA 0.002 4.122 4.120 0.000 0.000 0.292 110 V C 0.851 176.956 176.094 0.018 0.000 1.016 110 V CA 0.250 62.569 62.300 0.032 0.000 1.097 110 V CB 0.063 31.872 31.823 -0.024 0.000 0.947 110 V HN 0.646 nan 8.190 nan 0.000 0.479 111 K N 3.729 124.130 120.400 0.003 0.000 2.295 111 K HA 0.236 4.556 4.320 0.000 0.000 0.270 111 K C 0.370 176.965 176.600 -0.007 0.000 1.011 111 K CA -0.267 56.020 56.287 0.000 0.000 0.953 111 K CB 0.200 32.697 32.500 -0.006 0.000 0.956 111 K HN 0.738 nan 8.250 nan 0.000 0.477 112 D N 0.078 120.477 120.400 -0.002 0.000 3.079 112 D HA -0.167 4.473 4.640 0.000 0.000 0.214 112 D C -0.348 175.951 176.300 -0.002 0.000 1.145 112 D CA 0.943 54.941 54.000 -0.004 0.000 0.958 112 D CB -0.492 40.301 40.800 -0.012 0.000 1.117 112 D HN 0.360 nan 8.370 nan 0.000 0.416 113 R N 0.312 120.816 120.500 0.007 0.000 2.582 113 R HA 0.347 4.687 4.340 0.000 0.000 0.271 113 R C 1.473 177.792 176.300 0.031 0.000 1.078 113 R CA 0.289 56.401 56.100 0.020 0.000 1.127 113 R CB 0.779 31.112 30.300 0.055 0.000 1.038 113 R HN 0.224 nan 8.270 nan 0.000 0.500 114 K N 0.973 121.396 120.400 0.038 0.000 2.620 114 K HA 0.153 4.473 4.320 0.000 0.000 0.208 114 K C 0.954 177.580 176.600 0.043 0.000 1.582 114 K CA -0.355 55.953 56.287 0.034 0.000 1.083 114 K CB 0.626 33.139 32.500 0.022 0.000 1.420 114 K HN 0.263 nan 8.250 nan 0.000 0.582 115 K N 1.430 121.864 120.400 0.057 0.000 2.311 115 K HA 0.165 4.485 4.320 0.000 0.000 0.206 115 K C 1.314 177.962 176.600 0.079 0.000 1.056 115 K CA 0.605 56.929 56.287 0.063 0.000 1.051 115 K CB -0.441 32.098 32.500 0.066 0.000 1.299 115 K HN -0.182 nan 8.250 nan 0.000 0.461 116 S N 2.582 118.354 115.700 0.121 0.000 3.009 116 S HA 0.052 4.522 4.470 0.000 0.000 0.243 116 S C 1.247 175.911 174.600 0.107 0.000 1.012 116 S CA 0.091 58.355 58.200 0.107 0.000 1.113 116 S CB -0.432 62.845 63.200 0.129 0.000 0.827 116 S HN 0.214 nan 8.310 nan 0.000 0.495 117 R N 1.070 121.638 120.500 0.113 0.000 2.228 117 R HA -0.207 4.133 4.340 0.000 0.000 0.264 117 R C 2.439 178.764 176.300 0.042 0.000 1.179 117 R CA 1.589 57.750 56.100 0.101 0.000 0.998 117 R CB -0.866 29.472 30.300 0.063 0.000 0.885 117 R HN 0.440 nan 8.270 nan 0.000 0.466 118 S N 0.605 116.303 115.700 -0.003 0.000 2.374 118 S HA -0.123 4.347 4.470 0.000 0.000 0.227 118 S C 0.474 175.020 174.600 -0.090 0.000 1.037 118 S CA 1.232 59.409 58.200 -0.038 0.000 1.024 118 S CB 0.092 63.268 63.200 -0.041 0.000 0.861 118 S HN 0.264 nan 8.310 nan 0.000 0.456 119 K N -0.335 119.955 120.400 -0.182 0.000 2.130 119 K HA 0.365 4.685 4.320 0.000 0.000 0.268 119 K C -0.519 175.818 176.600 -0.438 0.000 0.983 119 K CA -0.454 55.593 56.287 -0.400 0.000 0.893 119 K CB 0.645 32.779 32.500 -0.610 0.000 1.066 119 K HN 0.432 nan 8.250 nan 0.000 0.450 120 Y N -0.563 119.757 120.300 0.034 0.000 4.838 120 Y HA -0.221 4.329 4.550 0.000 0.000 0.247 120 Y C 0.958 176.867 175.900 0.015 0.000 1.009 120 Y CA 0.031 58.152 58.100 0.035 0.000 2.046 120 Y CB -2.093 36.391 38.460 0.040 0.000 1.549 120 Y HN 1.079 nan 8.280 nan 0.000 0.651 121 G N 2.468 111.307 108.800 0.064 0.000 2.113 121 G HA2 -0.115 3.845 3.960 0.000 0.000 0.253 121 G HA3 -0.115 3.845 3.960 0.000 0.000 0.253 121 G C 0.334 175.260 174.900 0.043 0.000 0.781 121 G CA 1.201 46.317 45.100 0.026 0.000 1.077 121 G HN 0.971 nan 8.290 nan 0.000 0.396 122 T N -1.507 113.082 114.554 0.059 0.000 2.829 122 T HA 0.649 4.999 4.350 0.000 0.000 0.280 122 T C 0.410 175.128 174.700 0.030 0.000 0.999 122 T CA -1.177 60.952 62.100 0.048 0.000 0.983 122 T CB 2.340 71.246 68.868 0.063 0.000 0.968 122 T HN 0.166 nan 8.240 nan 0.000 0.446 123 K N 1.676 122.088 120.400 0.019 0.000 2.285 123 K HA 0.147 4.467 4.320 0.000 0.000 0.255 123 K C 0.352 176.961 176.600 0.015 0.000 1.000 123 K CA -0.370 55.925 56.287 0.012 0.000 0.887 123 K CB 0.365 32.870 32.500 0.008 0.000 0.997 123 K HN 0.769 nan 8.250 nan 0.000 0.510 124 K N 2.977 123.383 120.400 0.011 0.000 2.379 124 K HA 0.085 4.405 4.320 0.000 0.000 0.284 124 K C -2.141 174.465 176.600 0.011 0.000 1.044 124 K CA -1.056 55.238 56.287 0.011 0.000 0.974 124 K CB 0.265 32.769 32.500 0.008 0.000 0.962 124 K HN 0.245 nan 8.250 nan 0.000 0.474 125 P HA 0.113 nan 4.420 nan 0.000 0.281 125 P C -1.436 175.869 177.300 0.008 0.000 1.286 125 P CA -0.692 62.414 63.100 0.010 0.000 0.772 125 P CB 0.723 32.429 31.700 0.011 0.000 0.862 126 K N 2.865 123.268 120.400 0.006 0.000 2.320 126 K HA -0.023 4.297 4.320 0.000 0.000 0.273 126 K C 0.621 177.223 176.600 0.005 0.000 1.146 126 K CA 0.270 56.560 56.287 0.005 0.000 1.144 126 K CB -0.843 31.660 32.500 0.004 0.000 0.878 126 K HN 0.510 nan 8.250 nan 0.000 0.458 127 E N 1.974 122.177 120.200 0.005 0.000 2.324 127 E HA 0.315 4.665 4.350 0.000 0.000 0.271 127 E C -0.274 176.328 176.600 0.004 0.000 1.028 127 E CA -0.600 55.803 56.400 0.005 0.000 0.890 127 E CB 0.717 30.421 29.700 0.005 0.000 1.004 127 E HN 0.557 nan 8.360 nan 0.000 0.431 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.003 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486