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 3pyq_1_L DATA FIRST_RESID 4 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -1.770 112.783 114.554 -0.001 0.000 2.788 5 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 5 T C 1.710 176.409 174.700 -0.001 0.000 1.007 5 T CA -0.421 61.679 62.100 -0.001 0.000 1.005 5 T CB 0.251 69.119 68.868 -0.001 0.000 1.012 5 T HN 0.354 nan 8.240 nan 0.000 0.530 6 I N 0.541 121.111 120.570 -0.001 0.000 2.208 6 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 6 I C 2.836 178.953 176.117 -0.001 0.000 1.097 6 I CA 1.271 62.570 61.300 -0.001 0.000 1.363 6 I CB -0.862 37.137 38.000 -0.001 0.000 1.051 6 I HN 0.591 nan 8.210 nan 0.000 0.413 7 N N 1.323 120.022 118.700 -0.001 0.000 2.043 7 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 7 N C 1.955 177.465 175.510 -0.001 0.000 1.037 7 N CA 1.748 54.798 53.050 -0.001 0.000 0.851 7 N CB -0.240 38.246 38.487 -0.001 0.000 1.027 7 N HN 0.478 nan 8.380 nan 0.000 0.422 8 Q N 0.028 119.827 119.800 -0.001 0.000 2.152 8 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 8 Q C 2.244 178.244 176.000 -0.001 0.000 0.985 8 Q CA 1.093 56.896 55.803 -0.001 0.000 0.863 8 Q CB -0.128 28.609 28.738 -0.001 0.000 0.904 8 Q HN 0.446 nan 8.270 nan 0.000 0.422 9 L N -0.236 120.987 121.223 -0.001 0.000 2.056 9 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 9 L C 2.397 179.266 176.870 -0.001 0.000 1.078 9 L CA 0.680 55.519 54.840 -0.001 0.000 0.749 9 L CB -0.607 41.452 42.059 -0.001 0.000 0.901 9 L HN 0.087 nan 8.230 nan 0.000 0.433 10 V N 0.174 120.088 119.914 -0.001 0.000 2.324 10 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 10 V C 2.620 178.714 176.094 -0.001 0.000 1.060 10 V CA 1.883 64.183 62.300 -0.001 0.000 1.042 10 V CB -0.681 31.142 31.823 -0.001 0.000 0.650 10 V HN 0.446 nan 8.190 nan 0.000 0.450 11 R N -0.079 120.421 120.500 -0.001 0.000 2.046 11 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 11 R C 2.466 178.766 176.300 -0.001 0.000 1.179 11 R CA 1.238 57.337 56.100 -0.001 0.000 0.952 11 R CB -0.401 29.899 30.300 -0.001 0.000 0.843 11 R HN 0.324 nan 8.270 nan 0.000 0.439 12 K N 0.152 120.552 120.400 -0.001 0.000 2.062 12 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 12 K C 0.466 177.066 176.600 -0.001 0.000 1.051 12 K CA 0.952 57.239 56.287 -0.001 0.000 0.941 12 K CB -0.068 32.431 32.500 -0.001 0.000 0.719 12 K HN 0.384 nan 8.250 nan 0.000 0.440 13 G N 0.875 109.675 108.800 -0.001 0.000 2.846 13 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.660 13 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.660 13 G C -1.149 173.751 174.900 -0.001 0.000 1.464 13 G CA -0.643 44.456 45.100 -0.001 0.000 0.891 13 G HN 0.202 nan 8.290 nan 0.000 0.552 14 R N 0.631 121.130 120.500 -0.001 0.000 2.308 14 R HA 0.262 4.602 4.340 -0.000 0.000 0.305 14 R C 0.762 177.061 176.300 -0.002 0.000 1.053 14 R CA -0.477 55.622 56.100 -0.002 0.000 0.957 14 R CB 1.074 31.373 30.300 -0.002 0.000 1.022 14 R HN 0.769 nan 8.270 nan 0.000 0.461 15 E N 3.036 123.235 120.200 -0.002 0.000 2.328 15 E HA -0.056 4.294 4.350 -0.000 0.000 0.265 15 E C -0.329 176.269 176.600 -0.002 0.000 1.057 15 E CA -0.182 56.217 56.400 -0.002 0.000 0.916 15 E CB 0.580 30.279 29.700 -0.002 0.000 0.993 15 E HN 0.023 nan 8.360 nan 0.000 0.446 16 K N 4.227 124.626 120.400 -0.002 0.000 2.416 16 K HA 0.032 4.352 4.320 -0.000 0.000 0.283 16 K C -0.379 176.219 176.600 -0.003 0.000 1.037 16 K CA -0.153 56.133 56.287 -0.003 0.000 0.995 16 K CB 0.591 33.089 32.500 -0.002 0.000 0.938 16 K HN 0.482 nan 8.250 nan 0.000 0.475 17 V N 2.432 122.343 119.914 -0.004 0.000 2.740 17 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 17 V C 0.218 176.309 176.094 -0.005 0.000 1.054 17 V CA -0.344 61.953 62.300 -0.005 0.000 1.106 17 V CB 0.719 32.539 31.823 -0.006 0.000 0.957 17 V HN 0.812 nan 8.190 nan 0.000 0.486 18 R N 3.465 123.962 120.500 -0.005 0.000 2.522 18 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 18 R C -1.131 175.165 176.300 -0.007 0.000 1.074 18 R CA -0.726 55.371 56.100 -0.005 0.000 0.925 18 R CB 1.689 31.987 30.300 -0.004 0.000 1.205 18 R HN 0.993 nan 8.270 nan 0.000 0.436 19 K N 4.079 124.474 120.400 -0.009 0.000 2.221 19 K HA 0.422 4.742 4.320 -0.000 0.000 0.258 19 K C -1.074 175.519 176.600 -0.012 0.000 0.944 19 K CA -0.753 55.527 56.287 -0.011 0.000 0.823 19 K CB 2.226 34.717 32.500 -0.015 0.000 1.113 19 K HN 0.434 nan 8.250 nan 0.000 0.431 20 K N 1.009 121.402 120.400 -0.012 0.000 2.174 20 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 20 K C -0.090 176.498 176.600 -0.021 0.000 1.015 20 K CA -0.472 55.808 56.287 -0.012 0.000 0.933 20 K CB 1.375 33.871 32.500 -0.007 0.000 1.025 20 K HN 0.698 nan 8.250 nan 0.000 0.463 21 S N 1.801 117.488 115.700 -0.021 0.000 2.510 21 S HA 0.029 4.499 4.470 -0.000 0.000 0.279 21 S C 0.674 175.245 174.600 -0.049 0.000 1.284 21 S CA -0.228 57.950 58.200 -0.036 0.000 1.059 21 S CB 0.301 63.482 63.200 -0.033 0.000 0.901 21 S HN 0.451 nan 8.310 nan 0.000 0.491 22 K N 2.948 123.306 120.400 -0.071 0.000 2.574 22 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 22 K C -0.422 176.088 176.600 -0.150 0.000 1.035 22 K CA 0.380 56.609 56.287 -0.096 0.000 0.982 22 K CB 0.085 32.523 32.500 -0.103 0.000 0.795 22 K HN 0.376 nan 8.250 nan 0.000 0.491 23 V N 1.919 121.750 119.914 -0.138 0.000 2.559 23 V HA 0.130 4.250 4.120 -0.000 0.000 0.289 23 V C -2.657 173.408 176.094 -0.048 0.000 1.036 23 V CA -1.339 60.846 62.300 -0.192 0.000 0.887 23 V CB 1.969 33.607 31.823 -0.308 0.000 1.022 23 V HN -0.048 nan 8.190 nan 0.000 0.442 24 P HA 0.310 nan 4.420 nan 0.000 0.218 24 P C 0.846 178.092 177.300 -0.090 0.000 1.793 24 P CA 0.053 63.136 63.100 -0.027 0.000 0.941 24 P CB 0.791 32.465 31.700 -0.044 0.000 1.919 25 A N 0.864 123.714 122.820 0.051 0.000 1.872 25 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 25 A C 1.007 178.534 177.584 -0.095 0.000 1.187 25 A CA 1.325 53.384 52.037 0.037 0.000 0.614 25 A CB -0.289 18.787 19.000 0.126 0.000 0.826 25 A HN 0.395 nan 8.150 nan 0.000 0.442 26 L N -3.628 117.561 121.223 -0.055 0.000 2.690 26 L HA 0.282 4.622 4.340 -0.000 0.000 0.252 26 L C -0.175 176.693 176.870 -0.004 0.000 0.939 26 L CA -0.168 54.657 54.840 -0.025 0.000 1.151 26 L CB 0.724 42.781 42.059 -0.004 0.000 1.606 26 L HN 0.169 nan 8.230 nan 0.000 0.370 27 K N -0.660 119.746 120.400 0.009 0.000 2.358 27 K HA 0.282 4.602 4.320 -0.000 0.000 0.197 27 K C 0.625 177.225 176.600 -0.001 0.000 1.025 27 K CA 0.862 57.156 56.287 0.012 0.000 1.104 27 K CB 0.578 33.091 32.500 0.022 0.000 0.855 27 K HN 0.837 nan 8.250 nan 0.000 0.531 28 G N -0.042 108.752 108.800 -0.010 0.000 4.362 28 G HA2 0.008 3.968 3.960 -0.000 0.000 0.220 28 G HA3 0.008 3.968 3.960 -0.000 0.000 0.220 28 G C -0.280 174.600 174.900 -0.034 0.000 0.795 28 G CA -0.042 45.044 45.100 -0.022 0.000 0.920 28 G HN 0.273 nan 8.290 nan 0.000 0.715 29 A N 1.090 123.896 122.820 -0.024 0.000 2.477 29 A HA 0.627 4.947 4.320 -0.000 0.000 0.246 29 A C -0.237 177.286 177.584 -0.101 0.000 1.078 29 A CA -0.198 51.825 52.037 -0.022 0.000 0.770 29 A CB 0.533 19.545 19.000 0.020 0.000 1.011 29 A HN 0.081 nan 8.150 nan 0.000 0.494 30 P HA 0.052 nan 4.420 nan 0.000 0.217 30 P C -0.356 176.415 177.300 -0.881 0.000 1.151 30 P CA 1.173 63.947 63.100 -0.544 0.000 0.828 30 P CB 0.075 31.472 31.700 -0.505 0.000 0.788 31 F N -2.386 117.587 119.950 0.038 0.000 2.626 31 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 31 F C 0.206 176.035 175.800 0.049 0.000 1.088 31 F CA -1.184 56.846 58.000 0.050 0.000 0.949 31 F CB 1.625 40.654 39.000 0.049 0.000 1.322 31 F HN -0.512 nan 8.300 nan 0.000 0.461 32 R N 1.202 121.845 120.500 0.238 0.000 2.574 32 R HA 0.464 4.804 4.340 -0.000 0.000 0.288 32 R C -1.192 175.184 176.300 0.126 0.000 1.004 32 R CA -0.722 55.459 56.100 0.135 0.000 0.895 32 R CB 1.785 32.113 30.300 0.048 0.000 1.191 32 R HN 0.760 nan 8.270 nan 0.000 0.444 33 R N 1.890 122.452 120.500 0.103 0.000 2.490 33 R HA 0.620 4.960 4.340 -0.000 0.000 0.280 33 R C -0.810 175.487 176.300 -0.004 0.000 1.077 33 R CA 0.147 56.279 56.100 0.053 0.000 1.065 33 R CB 0.981 31.258 30.300 -0.038 0.000 1.003 33 R HN 0.823 nan 8.270 nan 0.000 0.470 34 G N 1.606 110.393 108.800 -0.023 0.000 2.732 34 G HA2 0.338 4.298 3.960 -0.000 0.000 0.296 34 G HA3 0.338 4.298 3.960 -0.000 0.000 0.296 34 G C -1.657 173.223 174.900 -0.033 0.000 1.448 34 G CA -0.639 44.443 45.100 -0.030 0.000 0.911 34 G HN 0.484 nan 8.290 nan 0.000 0.528 35 V N 0.960 120.855 119.914 -0.032 0.000 2.498 35 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 35 V C 0.886 176.964 176.094 -0.028 0.000 1.048 35 V CA -0.582 61.704 62.300 -0.022 0.000 0.967 35 V CB 0.998 32.817 31.823 -0.005 0.000 0.988 35 V HN 0.961 nan 8.190 nan 0.000 0.473 36 C N 3.729 123.014 119.300 -0.024 0.000 2.745 36 C HA 0.341 4.801 4.460 -0.000 0.000 0.387 36 C C 1.743 176.681 174.990 -0.087 0.000 1.312 36 C CA 0.704 59.699 59.018 -0.038 0.000 2.204 36 C CB 0.359 28.089 27.740 -0.017 0.000 2.686 36 C HN 1.103 nan 8.230 nan 0.000 0.705 37 T N -0.678 113.827 114.554 -0.083 0.000 3.469 37 T HA 0.143 4.493 4.350 -0.000 0.000 0.242 37 T C 0.029 174.678 174.700 -0.084 0.000 0.994 37 T CA 0.284 62.314 62.100 -0.117 0.000 1.152 37 T CB -0.320 68.499 68.868 -0.082 0.000 1.205 37 T HN 0.415 nan 8.240 nan 0.000 0.372 38 V N 2.454 122.341 119.914 -0.044 0.000 2.644 38 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 38 V C -0.540 175.552 176.094 -0.004 0.000 1.053 38 V CA -0.564 61.724 62.300 -0.021 0.000 0.987 38 V CB 1.569 33.387 31.823 -0.009 0.000 1.006 38 V HN 0.414 nan 8.190 nan 0.000 0.472 39 V N 5.110 125.034 119.914 0.015 0.000 2.532 39 V HA 0.661 4.781 4.120 -0.000 0.000 0.294 39 V C -0.281 175.846 176.094 0.054 0.000 1.036 39 V CA -0.523 61.800 62.300 0.039 0.000 0.876 39 V CB 1.629 33.501 31.823 0.082 0.000 1.012 39 V HN 0.912 nan 8.190 nan 0.000 0.432 40 R N 2.317 122.845 120.500 0.047 0.000 2.664 40 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 40 R C -1.103 175.233 176.300 0.059 0.000 1.046 40 R CA -0.394 55.738 56.100 0.054 0.000 0.885 40 R CB 2.299 32.622 30.300 0.039 0.000 1.254 40 R HN 0.671 nan 8.270 nan 0.000 0.465 41 T N 1.816 116.410 114.554 0.066 0.000 2.780 41 T HA 0.463 4.813 4.350 -0.000 0.000 0.294 41 T C -0.139 174.596 174.700 0.059 0.000 0.949 41 T CA -0.357 61.787 62.100 0.073 0.000 1.074 41 T CB 0.138 69.051 68.868 0.075 0.000 0.910 41 T HN 0.379 nan 8.240 nan 0.000 0.501 42 V N 3.251 123.203 119.914 0.063 0.000 2.628 42 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 42 V C 0.430 176.544 176.094 0.034 0.000 1.045 42 V CA -0.728 61.597 62.300 0.043 0.000 0.905 42 V CB 1.241 33.086 31.823 0.037 0.000 0.997 42 V HN 1.019 nan 8.190 nan 0.000 0.436 43 T N 2.714 117.281 114.554 0.022 0.000 2.919 43 T HA 0.523 4.873 4.350 -0.000 0.000 0.302 43 T C -2.032 172.668 174.700 0.000 0.000 1.031 43 T CA -0.817 61.291 62.100 0.014 0.000 1.127 43 T CB 0.766 69.641 68.868 0.012 0.000 0.952 43 T HN 0.753 nan 8.240 nan 0.000 0.540 44 P HA 0.294 nan 4.420 nan 0.000 0.274 44 P C 0.575 177.864 177.300 -0.019 0.000 1.260 44 P CA -0.730 62.355 63.100 -0.025 0.000 0.793 44 P CB 0.613 32.298 31.700 -0.025 0.000 1.048 45 K N 0.549 120.934 120.400 -0.026 0.000 2.981 45 K HA -0.008 4.312 4.320 -0.000 0.000 0.308 45 K C 1.701 178.293 176.600 -0.014 0.000 1.089 45 K CA 0.127 56.402 56.287 -0.020 0.000 1.362 45 K CB -0.362 32.123 32.500 -0.025 0.000 1.631 45 K HN 0.369 nan 8.250 nan 0.000 0.547 46 K N 1.012 121.404 120.400 -0.014 0.000 1.991 46 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 46 K C -0.848 175.747 176.600 -0.008 0.000 1.045 46 K CA 1.361 57.642 56.287 -0.010 0.000 0.937 46 K CB -1.021 31.473 32.500 -0.010 0.000 0.720 46 K HN 0.192 nan 8.250 nan 0.000 0.438 47 P HA 0.123 nan 4.420 nan 0.000 0.240 47 P C -0.744 176.552 177.300 -0.006 0.000 1.190 47 P CA 0.446 63.542 63.100 -0.007 0.000 0.781 47 P CB 0.235 31.930 31.700 -0.008 0.000 0.931 48 N N -0.936 117.759 118.700 -0.008 0.000 2.653 48 N HA 0.592 5.332 4.740 -0.000 0.000 0.294 48 N C -1.155 174.353 175.510 -0.003 0.000 1.305 48 N CA -0.760 52.287 53.050 -0.006 0.000 0.827 48 N CB 1.648 40.129 38.487 -0.011 0.000 1.415 48 N HN -0.216 nan 8.380 nan 0.000 0.546 49 S N -1.490 114.211 115.700 0.002 0.000 2.561 49 S HA 0.619 5.089 4.470 -0.000 0.000 0.292 49 S C -0.947 173.661 174.600 0.014 0.000 1.107 49 S CA -0.732 57.471 58.200 0.007 0.000 0.969 49 S CB 0.762 63.966 63.200 0.007 0.000 1.150 49 S HN 0.803 nan 8.310 nan 0.000 0.451 50 A N 2.271 125.103 122.820 0.020 0.000 2.405 50 A HA 0.544 4.864 4.320 -0.000 0.000 0.224 50 A C 0.003 177.617 177.584 0.050 0.000 1.245 50 A CA -0.338 51.719 52.037 0.034 0.000 1.203 50 A CB -0.509 18.512 19.000 0.035 0.000 1.108 50 A HN 1.594 nan 8.150 nan 0.000 0.451 51 L N 0.492 121.741 121.223 0.044 0.000 3.709 51 L HA -0.181 4.159 4.340 -0.000 0.000 0.626 51 L C 0.244 177.170 176.870 0.093 0.000 1.119 51 L CA 0.741 55.616 54.840 0.059 0.000 0.996 51 L CB -1.655 40.437 42.059 0.055 0.000 1.327 51 L HN 0.531 nan 8.230 nan 0.000 0.808 52 R N 1.456 122.020 120.500 0.106 0.000 2.490 52 R HA 0.421 4.761 4.340 -0.000 0.000 0.280 52 R C 0.403 176.849 176.300 0.245 0.000 1.077 52 R CA -0.582 55.648 56.100 0.216 0.000 1.065 52 R CB 0.436 30.822 30.300 0.144 0.000 1.003 52 R HN 0.060 nan 8.270 nan 0.000 0.470 53 K N 1.971 122.536 120.400 0.274 0.000 2.278 53 K HA 0.217 4.537 4.320 -0.000 0.000 0.289 53 K C -0.611 176.011 176.600 0.037 0.000 1.080 53 K CA -0.015 56.313 56.287 0.069 0.000 0.934 53 K CB 0.355 32.805 32.500 -0.083 0.000 1.093 53 K HN 0.278 nan 8.250 nan 0.000 0.459 54 V N 0.355 120.314 119.914 0.075 0.000 3.181 54 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 54 V C -0.614 175.484 176.094 0.006 0.000 1.173 54 V CA -1.370 60.980 62.300 0.084 0.000 1.052 54 V CB 2.036 33.940 31.823 0.134 0.000 1.123 54 V HN 0.619 nan 8.190 nan 0.000 0.454 55 A N 0.759 123.587 122.820 0.013 0.000 2.530 55 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 55 A C -0.937 176.649 177.584 0.002 0.000 1.059 55 A CA -0.795 51.240 52.037 -0.003 0.000 0.782 55 A CB 1.049 20.031 19.000 -0.030 0.000 1.301 55 A HN 0.717 nan 8.150 nan 0.000 0.394 56 K N 0.769 121.168 120.400 -0.001 0.000 2.326 56 K HA 0.498 4.818 4.320 -0.000 0.000 0.275 56 K C -0.781 175.805 176.600 -0.023 0.000 1.018 56 K CA -0.119 56.162 56.287 -0.010 0.000 0.962 56 K CB 1.281 33.776 32.500 -0.008 0.000 0.953 56 K HN 0.367 nan 8.250 nan 0.000 0.475 57 V N 3.648 123.542 119.914 -0.033 0.000 2.532 57 V HA 0.178 4.298 4.120 -0.000 0.000 0.294 57 V C -0.342 175.729 176.094 -0.038 0.000 1.036 57 V CA -0.795 61.482 62.300 -0.038 0.000 0.876 57 V CB 1.414 33.212 31.823 -0.040 0.000 1.012 57 V HN 0.686 nan 8.190 nan 0.000 0.432 58 R N 4.882 125.366 120.500 -0.026 0.000 2.343 58 R HA 0.297 4.637 4.340 -0.000 0.000 0.326 58 R C -0.419 175.877 176.300 -0.007 0.000 1.055 58 R CA -0.443 55.650 56.100 -0.011 0.000 0.961 58 R CB 0.285 30.578 30.300 -0.012 0.000 0.978 58 R HN 0.471 nan 8.270 nan 0.000 0.443 59 L N 3.242 124.472 121.223 0.011 0.000 2.466 59 L HA 0.048 4.388 4.340 -0.000 0.000 0.257 59 L C 2.126 179.013 176.870 0.027 0.000 1.189 59 L CA 0.541 55.389 54.840 0.014 0.000 0.813 59 L CB 0.927 43.002 42.059 0.026 0.000 1.118 59 L HN 0.806 nan 8.230 nan 0.000 0.471 60 T N -2.857 111.708 114.554 0.019 0.000 2.833 60 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 60 T C 1.325 176.052 174.700 0.045 0.000 1.054 60 T CA 1.135 63.247 62.100 0.019 0.000 1.135 60 T CB -0.382 68.492 68.868 0.010 0.000 0.869 60 T HN 0.603 nan 8.240 nan 0.000 0.466 61 S N 0.804 116.555 115.700 0.085 0.000 2.881 61 S HA 0.410 4.880 4.470 -0.000 0.000 0.228 61 S C 1.912 176.603 174.600 0.151 0.000 0.965 61 S CA 0.120 58.409 58.200 0.149 0.000 0.998 61 S CB -1.186 62.150 63.200 0.227 0.000 0.795 61 S HN 1.138 nan 8.310 nan 0.000 0.518 62 G N -0.069 108.770 108.800 0.064 0.000 2.270 62 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.268 62 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.268 62 G C 0.265 175.143 174.900 -0.036 0.000 0.982 62 G CA 0.730 45.823 45.100 -0.011 0.000 0.628 62 G HN 0.590 nan 8.290 nan 0.000 0.544 63 Y N 0.058 120.338 120.300 -0.035 0.000 2.527 63 Y HA 0.501 5.051 4.550 -0.000 0.000 0.461 63 Y C 1.301 177.169 175.900 -0.053 0.000 1.330 63 Y CA 1.083 59.156 58.100 -0.045 0.000 2.062 63 Y CB 0.324 38.745 38.460 -0.065 0.000 1.757 63 Y HN 0.144 nan 8.280 nan 0.000 0.696 64 E N 0.088 120.390 120.200 0.171 0.000 3.311 64 E HA 0.332 4.682 4.350 -0.000 0.000 0.384 64 E C -2.235 174.379 176.600 0.024 0.000 0.981 64 E CA -0.013 56.417 56.400 0.051 0.000 0.754 64 E CB 0.619 30.336 29.700 0.027 0.000 1.369 64 E HN 0.339 nan 8.360 nan 0.000 0.448 65 V N 0.923 120.807 119.914 -0.050 0.000 3.130 65 V HA 0.649 4.768 4.120 -0.000 0.000 0.310 65 V C 0.316 176.377 176.094 -0.056 0.000 1.158 65 V CA -0.971 61.280 62.300 -0.081 0.000 1.029 65 V CB 1.869 33.517 31.823 -0.292 0.000 1.057 65 V HN 0.697 nan 8.190 nan 0.000 0.436 66 T N -0.277 114.280 114.554 0.005 0.000 2.882 66 T HA 0.861 5.211 4.350 -0.000 0.000 0.287 66 T C -0.291 174.455 174.700 0.076 0.000 0.992 66 T CA -0.063 62.057 62.100 0.034 0.000 1.076 66 T CB 1.556 70.454 68.868 0.050 0.000 0.961 66 T HN 1.587 nan 8.240 nan 0.000 0.490 67 A N 2.308 125.173 122.820 0.075 0.000 2.475 67 A HA 0.630 4.950 4.320 -0.000 0.000 0.301 67 A C -1.394 176.278 177.584 0.147 0.000 1.059 67 A CA -0.973 51.138 52.037 0.123 0.000 0.710 67 A CB 1.222 20.284 19.000 0.103 0.000 1.288 67 A HN 0.901 nan 8.150 nan 0.000 0.408 68 Y N 1.485 121.810 120.300 0.042 0.000 2.299 68 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 68 Y C -0.568 175.404 175.900 0.120 0.000 1.164 68 Y CA -0.748 57.397 58.100 0.075 0.000 1.234 68 Y CB 0.732 39.241 38.460 0.081 0.000 1.219 68 Y HN 0.469 nan 8.280 nan 0.000 0.497 69 I N 9.344 129.487 120.570 -0.712 0.000 2.307 69 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 69 I C -2.084 173.420 176.117 -1.022 0.000 1.021 69 I CA -2.199 58.701 61.300 -0.667 0.000 1.224 69 I CB 0.907 38.589 38.000 -0.529 0.000 1.376 69 I HN 0.566 nan 8.210 nan 0.000 0.470 70 P HA 0.393 nan 4.420 nan 0.000 0.293 70 P C 0.302 177.580 177.300 -0.036 0.000 1.298 70 P CA -0.127 62.793 63.100 -0.300 0.000 0.757 70 P CB 0.305 31.809 31.700 -0.326 0.000 1.262 71 G N -0.729 108.245 108.800 0.289 0.000 2.801 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 71 G C -0.910 174.066 174.900 0.126 0.000 1.385 71 G CA -0.431 44.850 45.100 0.301 0.000 0.894 71 G HN 0.572 nan 8.290 nan 0.000 0.562 72 E N 0.818 121.067 120.200 0.082 0.000 2.167 72 E HA 0.495 4.845 4.350 -0.000 0.000 0.284 72 E C 0.887 177.533 176.600 0.076 0.000 1.016 72 E CA 0.203 56.641 56.400 0.064 0.000 0.817 72 E CB 0.944 30.663 29.700 0.032 0.000 1.080 72 E HN 1.861 nan 8.360 nan 0.000 0.397 73 G N 2.777 111.638 108.800 0.102 0.000 2.915 73 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.337 73 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.337 73 G C -0.297 174.724 174.900 0.201 0.000 1.477 73 G CA 0.148 45.327 45.100 0.132 0.000 0.916 73 G HN 0.877 nan 8.290 nan 0.000 0.550 74 H N -1.434 117.635 119.070 -0.002 0.000 3.075 74 H HA 0.508 5.064 4.556 -0.000 0.000 0.263 74 H C 0.144 175.472 175.328 0.001 0.000 1.549 74 H CA 0.025 56.070 56.048 -0.005 0.000 1.192 74 H CB 0.498 30.249 29.762 -0.019 0.000 1.898 74 H HN 1.197 nan 8.280 nan 0.000 0.696 75 N N 0.523 119.180 118.700 -0.071 0.000 2.361 75 N HA 0.101 4.841 4.740 -0.000 0.000 0.253 75 N C -1.204 174.324 175.510 0.029 0.000 1.413 75 N CA -0.288 52.703 53.050 -0.099 0.000 0.821 75 N CB 0.415 38.890 38.487 -0.020 0.000 1.380 75 N HN 0.166 nan 8.380 nan 0.000 0.493 76 L N 1.614 122.984 121.223 0.244 0.000 2.290 76 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 76 L C 0.679 177.635 176.870 0.143 0.000 1.078 76 L CA 0.202 55.179 54.840 0.229 0.000 0.815 76 L CB 0.794 43.013 42.059 0.268 0.000 1.162 76 L HN 0.161 nan 8.230 nan 0.000 0.435 77 Q N 1.115 120.965 119.800 0.084 0.000 2.990 77 Q HA 0.293 4.633 4.340 -0.000 0.000 0.255 77 Q C 0.231 176.246 176.000 0.026 0.000 1.040 77 Q CA -0.812 55.025 55.803 0.058 0.000 0.897 77 Q CB 1.125 29.897 28.738 0.057 0.000 1.429 77 Q HN 0.522 nan 8.270 nan 0.000 0.497 78 E N 0.001 120.200 120.200 -0.003 0.000 2.533 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 78 E C -0.036 176.312 176.600 -0.420 0.000 1.097 78 E CA 0.719 57.024 56.400 -0.159 0.000 0.887 78 E CB 0.229 29.839 29.700 -0.149 0.000 0.855 78 E HN 0.436 nan 8.360 nan 0.000 0.540 79 H N -1.764 117.314 119.070 0.014 0.000 3.627 79 H HA 0.135 4.691 4.556 -0.000 0.000 0.262 79 H C -0.308 175.023 175.328 0.004 0.000 1.166 79 H CA -0.196 55.854 56.048 0.005 0.000 1.122 79 H CB 0.610 30.372 29.762 0.000 0.000 1.787 79 H HN -0.098 nan 8.280 nan 0.000 0.783 80 S N 2.548 118.302 115.700 0.090 0.000 2.515 80 S HA 0.142 4.612 4.470 -0.000 0.000 0.285 80 S C 1.167 175.794 174.600 0.045 0.000 1.265 80 S CA -0.277 57.965 58.200 0.071 0.000 1.079 80 S CB 0.878 64.122 63.200 0.074 0.000 0.877 80 S HN 0.135 nan 8.310 nan 0.000 0.493 81 V N 3.212 123.142 119.914 0.027 0.000 3.546 81 V HA 0.726 4.846 4.120 -0.000 0.000 0.296 81 V C 0.717 176.843 176.094 0.053 0.000 1.082 81 V CA -0.495 61.791 62.300 -0.024 0.000 1.086 81 V CB 0.411 32.137 31.823 -0.162 0.000 1.174 81 V HN 0.648 nan 8.190 nan 0.000 0.464 82 V N 0.111 120.070 119.914 0.076 0.000 3.218 82 V HA 0.339 4.459 4.120 -0.000 0.000 0.266 82 V C -1.581 174.675 176.094 0.270 0.000 1.831 82 V CA -0.590 61.844 62.300 0.223 0.000 0.997 82 V CB 2.058 33.945 31.823 0.107 0.000 1.324 82 V HN 0.878 nan 8.190 nan 0.000 0.469 83 L N 2.846 124.217 121.223 0.246 0.000 2.334 83 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 83 L C -0.957 176.002 176.870 0.149 0.000 1.036 83 L CA -0.775 54.178 54.840 0.188 0.000 0.807 83 L CB 1.757 43.843 42.059 0.044 0.000 1.231 83 L HN 0.570 nan 8.230 nan 0.000 0.438 84 I N 2.855 123.543 120.570 0.197 0.000 2.339 84 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 84 I C 0.928 177.263 176.117 0.364 0.000 0.994 84 I CA 0.086 61.515 61.300 0.216 0.000 1.191 84 I CB 1.483 39.557 38.000 0.124 0.000 1.343 84 I HN 0.523 nan 8.210 nan 0.000 0.458 85 R N 4.671 125.388 120.500 0.362 0.000 2.080 85 R HA 0.255 4.595 4.340 -0.000 0.000 0.222 85 R C 0.424 176.837 176.300 0.188 0.000 1.107 85 R CA 0.841 57.187 56.100 0.411 0.000 0.980 85 R CB 0.132 30.638 30.300 0.343 0.000 0.879 85 R HN 0.901 nan 8.270 nan 0.000 0.439 86 G N -0.637 108.292 108.800 0.214 0.000 3.313 86 G HA2 0.067 4.027 3.960 -0.000 0.000 0.563 86 G HA3 0.067 4.027 3.960 -0.000 0.000 0.563 86 G C -0.260 174.631 174.900 -0.014 0.000 1.037 86 G CA -0.231 44.908 45.100 0.067 0.000 0.848 86 G HN 0.677 nan 8.290 nan 0.000 0.416 87 G N 2.516 111.264 108.800 -0.086 0.000 1.885 87 G HA2 0.695 4.654 3.960 -0.000 0.000 0.309 87 G HA3 0.695 4.654 3.960 -0.000 0.000 0.309 87 G C 0.057 174.821 174.900 -0.228 0.000 1.751 87 G CA 0.209 45.266 45.100 -0.071 0.000 0.949 87 G HN 1.426 nan 8.290 nan 0.000 0.564 88 R N 0.162 120.526 120.500 -0.226 0.000 2.944 88 R HA 0.505 4.845 4.340 -0.000 0.000 0.279 88 R C -1.036 175.129 176.300 -0.225 0.000 1.048 88 R CA -0.180 55.778 56.100 -0.237 0.000 1.196 88 R CB 0.626 30.818 30.300 -0.181 0.000 1.134 88 R HN 0.316 nan 8.270 nan 0.000 0.525 89 V N 1.949 121.743 119.914 -0.201 0.000 2.462 89 V HA 0.120 4.240 4.120 -0.000 0.000 0.288 89 V C 0.636 176.652 176.094 -0.129 0.000 1.020 89 V CA -0.818 61.375 62.300 -0.177 0.000 0.857 89 V CB 1.468 33.127 31.823 -0.273 0.000 1.013 89 V HN 0.788 nan 8.190 nan 0.000 0.431 90 K N 1.572 121.917 120.400 -0.091 0.000 2.218 90 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 90 K C 1.504 178.062 176.600 -0.071 0.000 1.046 90 K CA 1.432 57.677 56.287 -0.070 0.000 0.933 90 K CB 0.062 32.533 32.500 -0.049 0.000 0.728 90 K HN 0.704 nan 8.250 nan 0.000 0.454 91 D N -0.053 120.292 120.400 -0.091 0.000 2.277 91 D HA -0.000 4.640 4.640 -0.000 0.000 0.208 91 D C -0.010 176.236 176.300 -0.089 0.000 0.962 91 D CA 0.369 54.317 54.000 -0.086 0.000 0.865 91 D CB 0.357 41.096 40.800 -0.102 0.000 0.939 91 D HN 0.069 nan 8.370 nan 0.000 0.510 92 L N 1.214 122.373 121.223 -0.108 0.000 2.356 92 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 92 L C -2.361 174.471 176.870 -0.063 0.000 0.996 92 L CA -2.047 52.741 54.840 -0.087 0.000 0.822 92 L CB 2.252 44.243 42.059 -0.114 0.000 1.256 92 L HN -0.274 nan 8.230 nan 0.000 0.413 93 P HA 0.179 nan 4.420 nan 0.000 0.271 93 P C 0.862 178.153 177.300 -0.015 0.000 1.218 93 P CA 0.302 63.386 63.100 -0.026 0.000 0.780 93 P CB 1.109 32.799 31.700 -0.015 0.000 0.901 94 G N 1.141 109.936 108.800 -0.009 0.000 2.302 94 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 94 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 94 G C 0.109 175.027 174.900 0.030 0.000 0.995 94 G CA 0.198 45.306 45.100 0.013 0.000 0.622 94 G HN 0.539 nan 8.290 nan 0.000 0.538 95 V N 1.258 121.174 119.914 0.004 0.000 2.372 95 V HA 0.453 4.573 4.120 -0.000 0.000 0.261 95 V C 1.249 177.316 176.094 -0.045 0.000 1.055 95 V CA 0.317 62.627 62.300 0.016 0.000 0.930 95 V CB 1.065 32.881 31.823 -0.012 0.000 1.031 95 V HN 0.399 nan 8.190 nan 0.000 0.479 96 R N 3.144 123.635 120.500 -0.015 0.000 2.565 96 R HA 0.317 4.657 4.340 -0.000 0.000 0.347 96 R C -1.077 174.875 176.300 -0.580 0.000 1.010 96 R CA -0.038 55.880 56.100 -0.302 0.000 1.126 96 R CB 0.681 30.743 30.300 -0.397 0.000 1.331 96 R HN 0.650 nan 8.270 nan 0.000 0.552 97 Y N -1.156 119.082 120.300 -0.104 0.000 2.492 97 Y HA 0.368 4.918 4.550 -0.000 0.000 0.346 97 Y C -0.016 175.844 175.900 -0.068 0.000 0.997 97 Y CA -1.022 57.039 58.100 -0.065 0.000 1.025 97 Y CB 1.387 39.832 38.460 -0.024 0.000 1.263 97 Y HN -0.065 nan 8.280 nan 0.000 0.454 98 H N 1.307 120.488 119.070 0.186 0.000 2.544 98 H HA 0.624 5.180 4.556 -0.000 0.000 0.342 98 H C -1.007 174.389 175.328 0.113 0.000 1.185 98 H CA -0.916 55.216 56.048 0.140 0.000 1.264 98 H CB 1.886 31.705 29.762 0.094 0.000 1.607 98 H HN 0.571 nan 8.280 nan 0.000 0.550 99 I N 2.104 122.807 120.570 0.221 0.000 2.404 99 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 99 I C -0.865 175.260 176.117 0.013 0.000 0.992 99 I CA -0.846 60.508 61.300 0.089 0.000 1.149 99 I CB 1.071 39.082 38.000 0.018 0.000 1.315 99 I HN 0.255 nan 8.210 nan 0.000 0.446 100 V N 7.770 127.690 119.914 0.009 0.000 2.470 100 V HA 0.291 4.411 4.120 -0.000 0.000 0.276 100 V C 0.379 176.419 176.094 -0.090 0.000 1.040 100 V CA -0.608 61.649 62.300 -0.071 0.000 1.008 100 V CB 0.537 32.274 31.823 -0.142 0.000 0.990 100 V HN 0.621 nan 8.190 nan 0.000 0.477 101 R N 3.412 123.845 120.500 -0.112 0.000 2.531 101 R HA 0.460 4.800 4.340 -0.000 0.000 0.273 101 R C 1.338 177.587 176.300 -0.085 0.000 1.070 101 R CA 0.189 56.242 56.100 -0.079 0.000 1.112 101 R CB 0.238 30.500 30.300 -0.063 0.000 1.049 101 R HN 1.082 nan 8.270 nan 0.000 0.508 102 G N 0.006 108.770 108.800 -0.059 0.000 2.184 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 102 G C -0.169 174.657 174.900 -0.124 0.000 0.975 102 G CA 0.323 45.380 45.100 -0.071 0.000 0.642 102 G HN 0.393 nan 8.290 nan 0.000 0.536 103 V N 0.322 120.138 119.914 -0.164 0.000 2.555 103 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 103 V C 0.898 176.872 176.094 -0.201 0.000 1.038 103 V CA -0.422 61.686 62.300 -0.320 0.000 0.887 103 V CB 0.887 32.411 31.823 -0.500 0.000 0.991 103 V HN 0.567 nan 8.190 nan 0.000 0.434 104 Y N 1.474 121.755 120.300 -0.032 0.000 2.903 104 Y HA -0.369 4.181 4.550 -0.000 0.000 0.466 104 Y C 1.454 177.351 175.900 -0.006 0.000 1.201 104 Y CA 0.872 58.962 58.100 -0.016 0.000 2.493 104 Y CB -0.923 37.529 38.460 -0.013 0.000 1.237 104 Y HN 0.622 nan 8.280 nan 0.000 0.633 105 D N 0.848 121.377 120.400 0.215 0.000 2.392 105 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 105 D C 0.415 176.771 176.300 0.093 0.000 1.003 105 D CA 1.181 55.250 54.000 0.116 0.000 0.917 105 D CB -0.435 40.421 40.800 0.093 0.000 0.890 105 D HN 0.561 nan 8.370 nan 0.000 0.532 106 A N 0.777 123.654 122.820 0.095 0.000 2.527 106 A HA 0.568 4.888 4.320 -0.000 0.000 0.313 106 A C 0.601 178.202 177.584 0.029 0.000 1.410 106 A CA -0.440 51.632 52.037 0.058 0.000 1.060 106 A CB -0.114 18.909 19.000 0.039 0.000 1.137 106 A HN 0.131 nan 8.150 nan 0.000 0.542 107 A N 2.545 125.388 122.820 0.039 0.000 2.366 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 107 A C 1.047 178.644 177.584 0.022 0.000 1.084 107 A CA 0.278 52.329 52.037 0.024 0.000 0.794 107 A CB 0.007 19.024 19.000 0.027 0.000 1.034 107 A HN 1.358 nan 8.150 nan 0.000 0.491 108 G N -0.862 107.946 108.800 0.014 0.000 2.588 108 G HA2 0.457 4.417 3.960 -0.000 0.000 0.278 108 G HA3 0.457 4.417 3.960 -0.000 0.000 0.278 108 G C -0.209 174.716 174.900 0.043 0.000 1.307 108 G CA -0.357 44.757 45.100 0.024 0.000 1.016 108 G HN 0.866 nan 8.290 nan 0.000 0.503 109 V N 0.209 120.161 119.914 0.063 0.000 2.546 109 V HA 0.277 4.397 4.120 -0.000 0.000 0.284 109 V C 0.567 176.676 176.094 0.024 0.000 1.050 109 V CA -0.525 61.809 62.300 0.058 0.000 0.981 109 V CB 1.228 33.100 31.823 0.082 0.000 0.990 109 V HN 0.684 nan 8.190 nan 0.000 0.474 110 K N 2.804 123.213 120.400 0.014 0.000 2.143 110 K HA 0.289 4.609 4.320 -0.000 0.000 0.272 110 K C 0.054 176.649 176.600 -0.009 0.000 1.001 110 K CA -0.243 56.045 56.287 0.002 0.000 0.915 110 K CB 0.554 33.055 32.500 0.002 0.000 1.047 110 K HN 0.800 nan 8.250 nan 0.000 0.458 111 D N 0.453 120.845 120.400 -0.013 0.000 2.911 111 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 111 D C -0.256 176.024 176.300 -0.033 0.000 1.041 111 D CA 0.998 54.986 54.000 -0.020 0.000 1.013 111 D CB -0.648 40.142 40.800 -0.018 0.000 1.093 111 D HN 0.672 nan 8.370 nan 0.000 0.431 112 R N 0.984 121.458 120.500 -0.043 0.000 2.491 112 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 112 R C 1.149 177.416 176.300 -0.055 0.000 1.072 112 R CA 0.146 56.203 56.100 -0.072 0.000 1.048 112 R CB 0.622 30.853 30.300 -0.115 0.000 0.983 112 R HN -0.175 nan 8.270 nan 0.000 0.450 113 K N 3.039 123.403 120.400 -0.060 0.000 2.273 113 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 113 K C 0.083 176.658 176.600 -0.043 0.000 1.072 113 K CA 0.766 57.028 56.287 -0.042 0.000 0.953 113 K CB 0.102 32.581 32.500 -0.034 0.000 1.043 113 K HN 0.476 nan 8.250 nan 0.000 0.477 114 K N 2.136 122.501 120.400 -0.058 0.000 2.322 114 K HA 0.121 4.441 4.320 -0.000 0.000 0.283 114 K C -0.420 176.147 176.600 -0.055 0.000 1.042 114 K CA 0.173 56.431 56.287 -0.049 0.000 0.958 114 K CB 0.730 33.200 32.500 -0.050 0.000 0.984 114 K HN 0.151 nan 8.250 nan 0.000 0.473 115 S N 1.686 117.379 115.700 -0.012 0.000 3.791 115 S HA -0.143 4.327 4.470 -0.000 0.000 0.393 115 S C 0.813 175.451 174.600 0.063 0.000 0.936 115 S CA 0.557 58.776 58.200 0.032 0.000 1.234 115 S CB -1.047 62.182 63.200 0.050 0.000 0.891 115 S HN 0.732 nan 8.310 nan 0.000 0.519 116 R N 1.221 121.746 120.500 0.041 0.000 2.092 116 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 116 R C 2.595 178.948 176.300 0.088 0.000 1.119 116 R CA 1.444 57.577 56.100 0.056 0.000 0.970 116 R CB -0.360 29.953 30.300 0.023 0.000 0.864 116 R HN 0.555 nan 8.270 nan 0.000 0.440 117 S N 1.093 116.831 115.700 0.064 0.000 2.368 117 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 117 S C 1.758 176.386 174.600 0.047 0.000 1.044 117 S CA 1.515 59.740 58.200 0.042 0.000 1.062 117 S CB -0.031 63.188 63.200 0.030 0.000 0.931 117 S HN 0.237 nan 8.310 nan 0.000 0.440 118 K N -0.720 119.738 120.400 0.097 0.000 2.147 118 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 118 K C 0.846 177.364 176.600 -0.137 0.000 1.049 118 K CA 1.243 57.536 56.287 0.010 0.000 0.936 118 K CB -0.237 32.311 32.500 0.081 0.000 0.722 118 K HN 0.568 nan 8.250 nan 0.000 0.446 119 Y N -0.073 120.203 120.300 -0.040 0.000 2.681 119 Y HA 0.233 4.783 4.550 -0.000 0.000 0.267 119 Y C 1.064 176.937 175.900 -0.045 0.000 1.166 119 Y CA -0.257 57.816 58.100 -0.045 0.000 1.209 119 Y CB 0.523 38.961 38.460 -0.036 0.000 1.161 119 Y HN 0.181 nan 8.280 nan 0.000 0.534 120 G N 0.880 109.709 108.800 0.048 0.000 2.258 120 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.274 120 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.274 120 G C 0.070 174.978 174.900 0.014 0.000 1.021 120 G CA 0.723 45.823 45.100 0.000 0.000 0.798 120 G HN 0.286 nan 8.290 nan 0.000 0.507 121 T N 0.172 114.748 114.554 0.036 0.000 2.744 121 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 121 T C 0.474 175.178 174.700 0.007 0.000 0.957 121 T CA -0.400 61.712 62.100 0.020 0.000 1.002 121 T CB 1.612 70.495 68.868 0.024 0.000 0.919 121 T HN 0.447 nan 8.240 nan 0.000 0.468 122 K N 2.723 123.122 120.400 -0.002 0.000 2.448 122 K HA 0.073 4.393 4.320 -0.000 0.000 0.278 122 K C 0.434 177.031 176.600 -0.004 0.000 1.009 122 K CA -0.228 56.055 56.287 -0.006 0.000 0.995 122 K CB 0.447 32.941 32.500 -0.010 0.000 0.917 122 K HN 0.443 nan 8.250 nan 0.000 0.481 123 K N 5.301 125.698 120.400 -0.004 0.000 2.436 123 K HA 0.072 4.392 4.320 -0.000 0.000 0.282 123 K C -2.034 174.563 176.600 -0.005 0.000 1.044 123 K CA -1.300 54.984 56.287 -0.004 0.000 1.028 123 K CB 0.307 32.805 32.500 -0.004 0.000 0.919 123 K HN 0.379 nan 8.250 nan 0.000 0.474 124 P HA 0.084 nan 4.420 nan 0.000 0.282 124 P C -1.381 175.915 177.300 -0.006 0.000 1.286 124 P CA -0.330 62.766 63.100 -0.006 0.000 0.777 124 P CB 0.396 32.092 31.700 -0.008 0.000 1.184 125 K N 0.500 120.896 120.400 -0.006 0.000 2.579 125 K HA 0.173 4.493 4.320 -0.000 0.000 0.250 125 K C 0.587 177.183 176.600 -0.005 0.000 0.952 125 K CA -0.143 56.141 56.287 -0.005 0.000 0.857 125 K CB 0.673 33.170 32.500 -0.005 0.000 1.123 125 K HN 0.176 nan 8.250 nan 0.000 0.433 126 E N 2.622 122.819 120.200 -0.005 0.000 2.028 126 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 126 E C 0.494 177.092 176.600 -0.005 0.000 0.988 126 E CA 1.233 57.630 56.400 -0.005 0.000 0.799 126 E CB -0.508 29.189 29.700 -0.005 0.000 0.755 126 E HN 0.817 nan 8.360 nan 0.000 0.447 127 A N 0.000 122.818 122.820 -0.004 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 127 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486