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 3d5c_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 -2.418 112.135 114.554 -0.001 0.000 2.844 5 T HA 0.619 4.969 4.350 -0.000 0.000 0.274 5 T C 1.461 176.161 174.700 -0.001 0.000 0.991 5 T CA -0.608 61.492 62.100 -0.001 0.000 0.983 5 T CB 0.392 69.260 68.868 -0.001 0.000 1.310 5 T HN 0.283 nan 8.240 nan 0.000 0.596 6 I N 0.663 121.233 120.570 -0.001 0.000 2.193 6 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 6 I C 2.713 178.830 176.117 -0.001 0.000 1.084 6 I CA 0.742 62.041 61.300 -0.001 0.000 1.365 6 I CB -0.589 37.411 38.000 -0.001 0.000 1.064 6 I HN 0.575 nan 8.210 nan 0.000 0.410 7 N N 1.013 119.713 118.700 -0.001 0.000 2.149 7 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 7 N C 1.889 177.399 175.510 -0.001 0.000 1.019 7 N CA 1.343 54.393 53.050 -0.001 0.000 0.857 7 N CB -0.226 38.261 38.487 -0.000 0.000 0.997 7 N HN 0.488 nan 8.380 nan 0.000 0.426 8 Q N 0.319 120.118 119.800 -0.001 0.000 2.096 8 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 8 Q C 2.206 178.205 176.000 -0.001 0.000 0.982 8 Q CA 0.974 56.776 55.803 -0.001 0.000 0.850 8 Q CB -0.136 28.601 28.738 -0.001 0.000 0.901 8 Q HN 0.435 nan 8.270 nan 0.000 0.422 9 L N -0.237 120.985 121.223 -0.001 0.000 2.072 9 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 9 L C 2.414 179.283 176.870 -0.001 0.000 1.079 9 L CA 0.535 55.375 54.840 -0.001 0.000 0.752 9 L CB -0.555 41.503 42.059 -0.001 0.000 0.906 9 L HN 0.052 nan 8.230 nan 0.000 0.436 10 V N 0.173 120.087 119.914 -0.001 0.000 2.380 10 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 10 V C 2.575 178.669 176.094 -0.000 0.000 1.063 10 V CA 1.866 64.166 62.300 -0.000 0.000 1.055 10 V CB -0.636 31.187 31.823 -0.000 0.000 0.657 10 V HN 0.442 nan 8.190 nan 0.000 0.455 11 R N -0.360 120.139 120.500 -0.000 0.000 2.005 11 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 11 R C 2.310 178.610 176.300 -0.000 0.000 1.308 11 R CA 0.738 56.838 56.100 -0.000 0.000 1.022 11 R CB -0.435 29.865 30.300 -0.000 0.000 0.883 11 R HN 0.308 nan 8.270 nan 0.000 0.470 12 K N -0.020 120.380 120.400 -0.001 0.000 1.968 12 K HA -0.080 4.240 4.320 -0.000 0.000 0.222 12 K C 0.302 176.902 176.600 -0.001 0.000 1.043 12 K CA 1.748 58.034 56.287 -0.001 0.000 0.991 12 K CB -0.394 32.105 32.500 -0.001 0.000 0.744 12 K HN 0.443 nan 8.250 nan 0.000 0.445 13 G N -0.293 108.506 108.800 -0.001 0.000 2.617 13 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 13 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 13 G C -1.483 173.416 174.900 -0.001 0.000 1.214 13 G CA -0.775 44.324 45.100 -0.001 0.000 0.796 13 G HN 0.271 nan 8.290 nan 0.000 0.654 14 R N 0.583 121.083 120.500 -0.001 0.000 2.484 14 R HA 0.171 4.511 4.340 -0.000 0.000 0.293 14 R C 0.840 177.139 176.300 -0.001 0.000 1.023 14 R CA -0.159 55.940 56.100 -0.001 0.000 1.037 14 R CB 0.610 30.909 30.300 -0.002 0.000 0.951 14 R HN 0.783 nan 8.270 nan 0.000 0.418 15 E N 2.813 123.012 120.200 -0.002 0.000 2.290 15 E HA -0.022 4.328 4.350 -0.000 0.000 0.277 15 E C -0.303 176.296 176.600 -0.002 0.000 1.035 15 E CA -0.432 55.967 56.400 -0.002 0.000 0.873 15 E CB 0.668 30.367 29.700 -0.002 0.000 1.029 15 E HN 0.035 nan 8.360 nan 0.000 0.419 16 K N 3.849 124.248 120.400 -0.002 0.000 2.448 16 K HA -0.018 4.302 4.320 -0.000 0.000 0.278 16 K C 1.030 177.628 176.600 -0.002 0.000 1.009 16 K CA 0.148 56.434 56.287 -0.002 0.000 0.995 16 K CB 1.013 33.512 32.500 -0.002 0.000 0.917 16 K HN 0.524 nan 8.250 nan 0.000 0.481 17 V N 2.628 122.540 119.914 -0.003 0.000 2.231 17 V HA -0.130 3.990 4.120 -0.000 0.000 0.239 17 V C 0.766 176.858 176.094 -0.004 0.000 1.035 17 V CA 1.231 63.529 62.300 -0.004 0.000 0.989 17 V CB -0.926 30.894 31.823 -0.005 0.000 0.636 17 V HN 1.102 nan 8.190 nan 0.000 0.457 18 R N 1.172 121.670 120.500 -0.004 0.000 1.383 18 R HA -0.133 4.207 4.340 -0.000 0.000 0.410 18 R C -0.704 175.593 176.300 -0.005 0.000 1.316 18 R CA 0.731 56.828 56.100 -0.004 0.000 1.123 18 R CB -0.638 29.660 30.300 -0.003 0.000 3.323 18 R HN 0.961 nan 8.270 nan 0.000 0.492 19 K N 4.948 125.343 120.400 -0.007 0.000 2.378 19 K HA 0.459 4.778 4.320 -0.000 0.000 0.252 19 K C -0.844 175.750 176.600 -0.009 0.000 0.931 19 K CA -0.927 55.355 56.287 -0.009 0.000 0.794 19 K CB 1.852 34.345 32.500 -0.011 0.000 1.181 19 K HN 0.461 nan 8.250 nan 0.000 0.425 20 K N 0.839 121.234 120.400 -0.009 0.000 2.126 20 K HA 0.147 4.467 4.320 -0.000 0.000 0.257 20 K C 0.167 176.758 176.600 -0.015 0.000 1.007 20 K CA -0.498 55.785 56.287 -0.008 0.000 0.928 20 K CB 1.160 33.658 32.500 -0.003 0.000 1.013 20 K HN 0.708 nan 8.250 nan 0.000 0.473 21 S N 0.533 116.224 115.700 -0.016 0.000 2.592 21 S HA 0.062 4.532 4.470 -0.000 0.000 0.271 21 S C 0.567 175.143 174.600 -0.041 0.000 1.326 21 S CA -0.293 57.890 58.200 -0.028 0.000 1.024 21 S CB 0.530 63.714 63.200 -0.026 0.000 0.921 21 S HN 0.477 nan 8.310 nan 0.000 0.527 22 K N 1.746 122.108 120.400 -0.063 0.000 2.444 22 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 22 K C -0.699 175.814 176.600 -0.146 0.000 1.024 22 K CA 0.201 56.434 56.287 -0.091 0.000 1.077 22 K CB 0.382 32.824 32.500 -0.097 0.000 0.833 22 K HN 0.310 nan 8.250 nan 0.000 0.517 23 V N 2.339 122.178 119.914 -0.124 0.000 2.559 23 V HA 0.150 4.270 4.120 -0.000 0.000 0.289 23 V C -2.703 173.384 176.094 -0.013 0.000 1.036 23 V CA -1.483 60.715 62.300 -0.169 0.000 0.887 23 V CB 1.951 33.638 31.823 -0.227 0.000 1.022 23 V HN -0.039 nan 8.190 nan 0.000 0.442 24 P HA 0.313 nan 4.420 nan 0.000 0.237 24 P C 0.084 177.340 177.300 -0.075 0.000 1.788 24 P CA 0.165 63.285 63.100 0.033 0.000 1.061 24 P CB 0.385 32.135 31.700 0.084 0.000 1.967 25 A N 3.013 125.816 122.820 -0.028 0.000 3.213 25 A HA 0.354 4.674 4.320 -0.000 0.000 0.308 25 A C 0.682 178.192 177.584 -0.123 0.000 1.177 25 A CA -0.235 51.748 52.037 -0.091 0.000 1.010 25 A CB -0.514 18.530 19.000 0.073 0.000 1.092 25 A HN 0.200 nan 8.150 nan 0.000 0.583 26 L N -1.146 119.978 121.223 -0.165 0.000 6.412 26 L HA -0.303 4.037 4.340 -0.000 0.000 0.053 26 L C 1.233 178.083 176.870 -0.032 0.000 2.199 26 L CA 2.104 56.901 54.840 -0.072 0.000 1.611 26 L CB -1.290 40.737 42.059 -0.053 0.000 2.801 26 L HN 0.646 nan 8.230 nan 0.000 1.044 27 K N 1.811 122.198 120.400 -0.021 0.000 2.878 27 K HA 0.198 4.518 4.320 -0.000 0.000 0.242 27 K C 1.159 177.741 176.600 -0.030 0.000 0.985 27 K CA 0.717 56.994 56.287 -0.016 0.000 1.168 27 K CB -0.777 31.718 32.500 -0.009 0.000 0.993 27 K HN 0.816 nan 8.250 nan 0.000 0.476 28 G N 1.278 110.055 108.800 -0.038 0.000 2.200 28 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.267 28 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.267 28 G C 0.386 175.240 174.900 -0.076 0.000 0.993 28 G CA 0.314 45.383 45.100 -0.051 0.000 0.701 28 G HN 0.596 nan 8.290 nan 0.000 0.524 29 A N 0.285 123.066 122.820 -0.065 0.000 2.603 29 A HA 0.419 4.739 4.320 -0.000 0.000 0.235 29 A C 0.329 177.810 177.584 -0.172 0.000 1.035 29 A CA 0.554 52.543 52.037 -0.080 0.000 0.755 29 A CB 0.168 19.148 19.000 -0.032 0.000 0.954 29 A HN 0.240 nan 8.150 nan 0.000 0.511 30 P HA -0.139 nan 4.420 nan 0.000 0.217 30 P C -0.100 176.584 177.300 -1.026 0.000 1.162 30 P CA 1.564 64.225 63.100 -0.731 0.000 0.901 30 P CB -0.050 31.231 31.700 -0.699 0.000 0.793 31 F N -3.875 116.094 119.950 0.032 0.000 2.601 31 F HA 0.556 5.083 4.527 0.000 0.000 0.309 31 F C 0.390 176.213 175.800 0.038 0.000 1.089 31 F CA -1.222 56.803 58.000 0.041 0.000 0.940 31 F CB 1.512 40.536 39.000 0.040 0.000 1.273 31 F HN -0.480 nan 8.300 nan 0.000 0.450 32 R N 1.392 122.012 120.500 0.201 0.000 2.604 32 R HA 0.580 4.919 4.340 -0.000 0.000 0.287 32 R C -0.913 175.459 176.300 0.120 0.000 0.970 32 R CA -0.715 55.449 56.100 0.106 0.000 0.946 32 R CB 1.528 31.830 30.300 0.004 0.000 1.127 32 R HN 0.781 nan 8.270 nan 0.000 0.473 33 R N 1.525 122.083 120.500 0.097 0.000 2.486 33 R HA 0.682 5.022 4.340 -0.000 0.000 0.286 33 R C -0.868 175.442 176.300 0.018 0.000 0.999 33 R CA -0.312 55.835 56.100 0.079 0.000 0.993 33 R CB 1.407 31.730 30.300 0.037 0.000 1.084 33 R HN 0.843 nan 8.270 nan 0.000 0.487 34 G N 0.979 109.782 108.800 0.004 0.000 2.608 34 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 34 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 34 G C -1.816 173.079 174.900 -0.009 0.000 1.425 34 G CA -0.554 44.541 45.100 -0.007 0.000 0.787 34 G HN 0.434 nan 8.290 nan 0.000 0.484 35 V N 0.307 120.220 119.914 -0.001 0.000 2.370 35 V HA 0.273 4.393 4.120 -0.000 0.000 0.283 35 V C 0.281 176.380 176.094 0.009 0.000 1.023 35 V CA -0.750 61.557 62.300 0.012 0.000 0.857 35 V CB 1.032 32.875 31.823 0.033 0.000 0.985 35 V HN 0.922 nan 8.190 nan 0.000 0.443 36 C N 3.810 123.117 119.300 0.013 0.000 2.648 36 C HA 0.195 4.655 4.460 -0.000 0.000 0.406 36 C C 2.003 176.973 174.990 -0.034 0.000 1.406 36 C CA 0.394 59.413 59.018 0.002 0.000 1.610 36 C CB -0.656 27.098 27.740 0.023 0.000 2.451 36 C HN 1.044 nan 8.230 nan 0.000 0.608 37 T N 2.398 116.929 114.554 -0.039 0.000 2.818 37 T HA 0.044 4.394 4.350 -0.000 0.000 0.246 37 T C 0.565 175.226 174.700 -0.065 0.000 1.036 37 T CA 0.981 63.038 62.100 -0.071 0.000 1.160 37 T CB 0.128 68.968 68.868 -0.046 0.000 0.869 37 T HN 0.467 nan 8.240 nan 0.000 0.419 38 V N 2.293 122.189 119.914 -0.030 0.000 2.483 38 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 38 V C -0.586 175.510 176.094 0.004 0.000 1.035 38 V CA -0.760 61.531 62.300 -0.015 0.000 0.896 38 V CB 1.770 33.590 31.823 -0.005 0.000 0.986 38 V HN 0.252 nan 8.190 nan 0.000 0.447 39 V N 5.776 125.701 119.914 0.019 0.000 2.320 39 V HA 0.532 4.652 4.120 -0.000 0.000 0.268 39 V C 0.051 176.175 176.094 0.050 0.000 1.021 39 V CA -0.427 61.900 62.300 0.045 0.000 0.813 39 V CB 0.882 32.766 31.823 0.102 0.000 1.054 39 V HN 0.835 nan 8.190 nan 0.000 0.444 40 R N 1.685 122.206 120.500 0.035 0.000 2.867 40 R HA 0.609 4.949 4.340 -0.000 0.000 0.268 40 R C -0.727 175.598 176.300 0.041 0.000 1.014 40 R CA -0.449 55.675 56.100 0.039 0.000 0.946 40 R CB 2.410 32.728 30.300 0.030 0.000 1.208 40 R HN 0.514 nan 8.270 nan 0.000 0.477 41 T N 1.510 116.092 114.554 0.046 0.000 2.758 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 41 T C -0.302 174.425 174.700 0.044 0.000 0.981 41 T CA -0.552 61.580 62.100 0.053 0.000 0.965 41 T CB 0.259 69.162 68.868 0.059 0.000 0.927 41 T HN 0.360 nan 8.240 nan 0.000 0.448 42 V N 3.420 123.361 119.914 0.046 0.000 2.630 42 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 42 V C 0.556 176.663 176.094 0.021 0.000 1.046 42 V CA -0.764 61.553 62.300 0.029 0.000 0.934 42 V CB 1.111 32.947 31.823 0.022 0.000 1.003 42 V HN 0.995 nan 8.190 nan 0.000 0.451 43 T N 2.374 116.935 114.554 0.012 0.000 2.907 43 T HA 0.562 4.912 4.350 -0.000 0.000 0.298 43 T C -1.906 172.789 174.700 -0.009 0.000 1.017 43 T CA -1.008 61.095 62.100 0.006 0.000 1.118 43 T CB 0.879 69.750 68.868 0.006 0.000 0.948 43 T HN 0.739 nan 8.240 nan 0.000 0.531 44 P HA 0.282 nan 4.420 nan 0.000 0.291 44 P C 0.631 177.915 177.300 -0.028 0.000 1.287 44 P CA -0.572 62.508 63.100 -0.034 0.000 0.767 44 P CB 0.550 32.230 31.700 -0.033 0.000 1.290 45 K N -0.161 120.219 120.400 -0.033 0.000 4.085 45 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 45 K C 1.688 178.276 176.600 -0.019 0.000 1.134 45 K CA -0.281 55.990 56.287 -0.027 0.000 1.809 45 K CB -0.393 32.087 32.500 -0.033 0.000 2.561 45 K HN 0.222 nan 8.250 nan 0.000 0.604 46 K N 0.984 121.372 120.400 -0.019 0.000 1.991 46 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 46 K C -0.904 175.689 176.600 -0.012 0.000 1.038 46 K CA 1.140 57.419 56.287 -0.014 0.000 0.943 46 K CB -0.893 31.598 32.500 -0.014 0.000 0.736 46 K HN 0.139 nan 8.250 nan 0.000 0.440 47 P HA 0.145 nan 4.420 nan 0.000 0.251 47 P C -0.920 176.375 177.300 -0.008 0.000 1.223 47 P CA 0.349 63.443 63.100 -0.009 0.000 0.796 47 P CB 0.282 31.976 31.700 -0.010 0.000 1.068 48 N N -0.843 117.850 118.700 -0.011 0.000 2.453 48 N HA 0.560 5.300 4.740 -0.000 0.000 0.290 48 N C -1.093 174.413 175.510 -0.007 0.000 1.250 48 N CA -0.764 52.281 53.050 -0.009 0.000 0.815 48 N CB 1.623 40.102 38.487 -0.015 0.000 1.381 48 N HN -0.232 nan 8.380 nan 0.000 0.510 49 S N -1.018 114.681 115.700 -0.001 0.000 2.461 49 S HA 0.644 5.114 4.470 -0.000 0.000 0.245 49 S C -1.233 173.374 174.600 0.011 0.000 1.039 49 S CA -0.803 57.398 58.200 0.003 0.000 1.077 49 S CB 0.626 63.828 63.200 0.004 0.000 1.171 49 S HN 0.762 nan 8.310 nan 0.000 0.433 50 A N 2.792 125.620 122.820 0.015 0.000 3.367 50 A HA 0.560 4.880 4.320 -0.000 0.000 0.208 50 A C -0.068 177.542 177.584 0.042 0.000 1.043 50 A CA -0.634 51.421 52.037 0.029 0.000 1.079 50 A CB -0.425 18.596 19.000 0.034 0.000 1.314 50 A HN 1.337 nan 8.150 nan 0.000 0.668 51 L N 0.441 121.686 121.223 0.037 0.000 3.516 51 L HA -0.207 4.133 4.340 -0.000 0.000 0.541 51 L C 0.403 177.321 176.870 0.080 0.000 1.005 51 L CA 0.952 55.821 54.840 0.049 0.000 1.063 51 L CB -1.145 40.943 42.059 0.048 0.000 0.909 51 L HN 0.564 nan 8.230 nan 0.000 0.647 52 R N 2.398 122.948 120.500 0.084 0.000 2.234 52 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 52 R C 0.237 176.665 176.300 0.213 0.000 1.054 52 R CA -0.684 55.524 56.100 0.180 0.000 0.912 52 R CB 0.488 30.819 30.300 0.051 0.000 1.030 52 R HN 0.116 nan 8.270 nan 0.000 0.455 53 K N 2.251 122.787 120.400 0.227 0.000 2.294 53 K HA 0.156 4.476 4.320 -0.000 0.000 0.288 53 K C -0.505 176.133 176.600 0.063 0.000 1.072 53 K CA 0.112 56.436 56.287 0.061 0.000 0.960 53 K CB 0.279 32.729 32.500 -0.083 0.000 1.043 53 K HN 0.255 nan 8.250 nan 0.000 0.455 54 V N 0.884 120.843 119.914 0.074 0.000 3.103 54 V HA 0.885 5.005 4.120 -0.000 0.000 0.318 54 V C -0.525 175.575 176.094 0.009 0.000 1.114 54 V CA -1.278 61.074 62.300 0.087 0.000 1.020 54 V CB 2.042 33.936 31.823 0.119 0.000 1.085 54 V HN 0.652 nan 8.190 nan 0.000 0.446 55 A N 1.515 124.346 122.820 0.017 0.000 2.480 55 A HA 0.574 4.894 4.320 -0.000 0.000 0.289 55 A C -0.749 176.846 177.584 0.019 0.000 1.044 55 A CA -0.763 51.277 52.037 0.006 0.000 0.761 55 A CB 1.003 19.991 19.000 -0.020 0.000 1.289 55 A HN 0.728 nan 8.150 nan 0.000 0.401 56 K N 0.923 121.332 120.400 0.016 0.000 2.350 56 K HA 0.451 4.771 4.320 -0.000 0.000 0.279 56 K C -0.753 175.847 176.600 0.001 0.000 1.027 56 K CA -0.007 56.287 56.287 0.012 0.000 0.969 56 K CB 1.187 33.692 32.500 0.009 0.000 0.954 56 K HN 0.373 nan 8.250 nan 0.000 0.474 57 V N 3.963 123.873 119.914 -0.006 0.000 2.447 57 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 57 V C -0.128 175.958 176.094 -0.012 0.000 1.021 57 V CA -0.784 61.509 62.300 -0.010 0.000 0.850 57 V CB 1.331 33.147 31.823 -0.013 0.000 1.005 57 V HN 0.677 nan 8.190 nan 0.000 0.426 58 R N 5.063 125.561 120.500 -0.003 0.000 2.387 58 R HA 0.243 4.583 4.340 -0.000 0.000 0.321 58 R C -0.136 176.171 176.300 0.012 0.000 1.174 58 R CA -0.522 55.582 56.100 0.007 0.000 1.002 58 R CB 0.080 30.382 30.300 0.004 0.000 1.028 58 R HN 0.491 nan 8.270 nan 0.000 0.482 59 L N 2.719 123.956 121.223 0.023 0.000 2.489 59 L HA -0.069 4.271 4.340 -0.000 0.000 0.285 59 L C 2.029 178.919 176.870 0.033 0.000 1.259 59 L CA 0.964 55.819 54.840 0.024 0.000 0.828 59 L CB 0.338 42.420 42.059 0.039 0.000 1.094 59 L HN 0.685 nan 8.230 nan 0.000 0.524 60 T N -3.750 110.819 114.554 0.024 0.000 3.067 60 T HA -0.053 4.297 4.350 -0.000 0.000 0.261 60 T C 1.206 175.932 174.700 0.043 0.000 1.110 60 T CA 0.652 62.765 62.100 0.021 0.000 1.113 60 T CB -0.216 68.654 68.868 0.004 0.000 0.917 60 T HN 0.595 nan 8.240 nan 0.000 0.499 61 S N 0.633 116.377 115.700 0.073 0.000 2.743 61 S HA 0.490 4.960 4.470 -0.000 0.000 0.230 61 S C 1.803 176.520 174.600 0.195 0.000 0.950 61 S CA -0.085 58.188 58.200 0.122 0.000 0.976 61 S CB -0.710 62.559 63.200 0.114 0.000 0.779 61 S HN 1.001 nan 8.310 nan 0.000 0.487 62 G N -0.164 108.701 108.800 0.108 0.000 2.179 62 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 62 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 62 G C -0.003 174.880 174.900 -0.027 0.000 0.977 62 G CA 0.311 45.426 45.100 0.026 0.000 0.641 62 G HN 0.549 nan 8.290 nan 0.000 0.533 63 Y N -0.093 120.187 120.300 -0.033 0.000 2.378 63 Y HA 0.706 5.256 4.550 -0.000 0.000 0.351 63 Y C 0.944 176.814 175.900 -0.050 0.000 1.351 63 Y CA -0.426 57.648 58.100 -0.044 0.000 1.616 63 Y CB 0.793 39.212 38.460 -0.069 0.000 1.622 63 Y HN 0.023 nan 8.280 nan 0.000 0.568 64 E N 0.861 121.144 120.200 0.138 0.000 2.565 64 E HA 0.385 4.735 4.350 -0.000 0.000 0.343 64 E C -2.078 174.549 176.600 0.045 0.000 0.968 64 E CA -0.000 56.430 56.400 0.050 0.000 0.773 64 E CB 0.941 30.652 29.700 0.018 0.000 1.513 64 E HN 0.422 nan 8.360 nan 0.000 0.384 65 V N 0.859 120.770 119.914 -0.006 0.000 3.155 65 V HA 0.637 4.757 4.120 -0.000 0.000 0.313 65 V C 0.280 176.380 176.094 0.010 0.000 1.162 65 V CA -0.991 61.305 62.300 -0.005 0.000 1.048 65 V CB 1.909 33.648 31.823 -0.140 0.000 1.092 65 V HN 0.663 nan 8.190 nan 0.000 0.447 66 T N -0.506 114.091 114.554 0.071 0.000 2.794 66 T HA 0.860 5.210 4.350 -0.000 0.000 0.280 66 T C -0.417 174.356 174.700 0.122 0.000 0.987 66 T CA -0.246 61.901 62.100 0.078 0.000 0.993 66 T CB 1.453 70.367 68.868 0.076 0.000 0.939 66 T HN 1.349 nan 8.240 nan 0.000 0.449 67 A N 2.692 125.574 122.820 0.103 0.000 2.401 67 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 67 A C -1.493 176.186 177.584 0.159 0.000 1.075 67 A CA -0.978 51.144 52.037 0.141 0.000 0.746 67 A CB 1.289 20.356 19.000 0.112 0.000 1.277 67 A HN 0.927 nan 8.150 nan 0.000 0.425 68 Y N 1.788 122.121 120.300 0.055 0.000 2.328 68 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 68 Y C -0.805 175.132 175.900 0.061 0.000 1.008 68 Y CA -1.176 56.955 58.100 0.052 0.000 1.129 68 Y CB 0.838 39.337 38.460 0.066 0.000 1.185 68 Y HN 0.464 nan 8.280 nan 0.000 0.476 69 I N 10.220 130.416 120.570 -0.624 0.000 2.301 69 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 69 I C -1.943 173.629 176.117 -0.908 0.000 1.046 69 I CA -2.083 58.853 61.300 -0.607 0.000 1.282 69 I CB 0.581 38.292 38.000 -0.481 0.000 1.409 69 I HN 0.591 nan 8.210 nan 0.000 0.484 70 P HA 0.365 nan 4.420 nan 0.000 0.323 70 P C 0.235 177.423 177.300 -0.187 0.000 1.319 70 P CA -0.142 62.684 63.100 -0.455 0.000 0.741 70 P CB 0.133 31.538 31.700 -0.490 0.000 1.545 71 G N -0.855 107.980 108.800 0.060 0.000 2.939 71 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.278 71 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.278 71 G C -0.797 174.172 174.900 0.115 0.000 1.487 71 G CA -0.456 44.787 45.100 0.238 0.000 0.935 71 G HN 0.544 nan 8.290 nan 0.000 0.553 72 E N 1.423 121.683 120.200 0.101 0.000 1.924 72 E HA 0.476 4.826 4.350 -0.000 0.000 0.261 72 E C 0.931 177.572 176.600 0.069 0.000 1.088 72 E CA 0.513 56.955 56.400 0.070 0.000 0.909 72 E CB 0.151 29.878 29.700 0.046 0.000 1.112 72 E HN 1.795 nan 8.360 nan 0.000 0.425 73 G N 2.497 111.348 108.800 0.087 0.000 2.728 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.294 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.294 73 G C -0.475 174.544 174.900 0.200 0.000 1.342 73 G CA -0.292 44.890 45.100 0.137 0.000 0.866 73 G HN 0.690 nan 8.290 nan 0.000 0.534 74 H N -1.334 117.730 119.070 -0.010 0.000 3.075 74 H HA 0.600 5.156 4.556 -0.000 0.000 0.263 74 H C -0.408 174.916 175.328 -0.005 0.000 1.549 74 H CA 0.051 56.090 56.048 -0.014 0.000 1.192 74 H CB 0.593 30.337 29.762 -0.030 0.000 1.898 74 H HN 1.482 nan 8.280 nan 0.000 0.696 75 N N 0.622 119.139 118.700 -0.304 0.000 2.620 75 N HA 0.227 4.967 4.740 -0.000 0.000 0.277 75 N C -1.739 173.695 175.510 -0.126 0.000 1.726 75 N CA -0.327 52.545 53.050 -0.297 0.000 0.840 75 N CB -0.137 38.283 38.487 -0.112 0.000 1.379 75 N HN 0.274 nan 8.380 nan 0.000 0.506 76 L N 0.707 121.897 121.223 -0.056 0.000 2.305 76 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 76 L C 0.697 177.632 176.870 0.108 0.000 1.013 76 L CA -0.135 54.798 54.840 0.155 0.000 0.819 76 L CB 1.675 43.921 42.059 0.312 0.000 1.227 76 L HN 0.231 nan 8.230 nan 0.000 0.417 77 Q N 0.985 120.821 119.800 0.059 0.000 2.926 77 Q HA 0.305 4.645 4.340 -0.000 0.000 0.186 77 Q C 0.397 176.407 176.000 0.017 0.000 1.066 77 Q CA -0.664 55.163 55.803 0.039 0.000 0.821 77 Q CB 0.684 29.441 28.738 0.031 0.000 2.959 77 Q HN 0.577 nan 8.270 nan 0.000 0.406 78 E N -0.314 119.869 120.200 -0.028 0.000 2.502 78 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 78 E C 0.134 176.524 176.600 -0.351 0.000 1.062 78 E CA 0.464 56.763 56.400 -0.169 0.000 0.867 78 E CB 0.390 29.964 29.700 -0.210 0.000 0.888 78 E HN 0.422 nan 8.360 nan 0.000 0.510 79 H N -0.997 118.082 119.070 0.015 0.000 3.007 79 H HA 0.230 4.786 4.556 -0.000 0.000 0.251 79 H C -0.246 175.086 175.328 0.007 0.000 1.188 79 H CA -0.186 55.867 56.048 0.007 0.000 1.017 79 H CB 0.765 30.528 29.762 0.001 0.000 1.805 79 H HN -0.085 nan 8.280 nan 0.000 0.659 80 S N 1.661 117.419 115.700 0.097 0.000 2.572 80 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 80 S C 0.837 175.474 174.600 0.060 0.000 1.341 80 S CA -0.390 57.857 58.200 0.078 0.000 1.043 80 S CB 1.345 64.592 63.200 0.079 0.000 0.887 80 S HN 0.240 nan 8.310 nan 0.000 0.516 81 V N 0.989 120.933 119.914 0.049 0.000 2.713 81 V HA 0.992 5.112 4.120 -0.000 0.000 0.307 81 V C 0.030 176.186 176.094 0.103 0.000 1.052 81 V CA -0.566 61.741 62.300 0.012 0.000 0.967 81 V CB 1.389 33.145 31.823 -0.111 0.000 1.019 81 V HN 0.650 nan 8.190 nan 0.000 0.459 82 V N 2.953 122.947 119.914 0.133 0.000 3.301 82 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 82 V C -1.474 174.772 176.094 0.253 0.000 1.549 82 V CA -0.603 61.844 62.300 0.244 0.000 1.061 82 V CB 2.375 34.268 31.823 0.117 0.000 1.154 82 V HN 0.993 nan 8.190 nan 0.000 0.466 83 L N 2.385 123.721 121.223 0.188 0.000 2.334 83 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 83 L C -1.123 175.810 176.870 0.104 0.000 1.020 83 L CA -0.842 54.082 54.840 0.140 0.000 0.812 83 L CB 1.896 43.963 42.059 0.013 0.000 1.264 83 L HN 0.476 nan 8.230 nan 0.000 0.439 84 I N 1.558 122.227 120.570 0.165 0.000 2.339 84 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 84 I C 0.999 177.332 176.117 0.360 0.000 0.994 84 I CA 0.046 61.465 61.300 0.198 0.000 1.191 84 I CB 1.415 39.487 38.000 0.121 0.000 1.343 84 I HN 0.509 nan 8.210 nan 0.000 0.458 85 R N 4.859 125.565 120.500 0.344 0.000 2.073 85 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 85 R C 0.498 177.008 176.300 0.351 0.000 1.120 85 R CA 1.016 57.390 56.100 0.456 0.000 0.967 85 R CB 0.001 30.479 30.300 0.296 0.000 0.862 85 R HN 0.907 nan 8.270 nan 0.000 0.436 86 G N -0.953 108.025 108.800 0.297 0.000 3.110 86 G HA2 0.124 4.084 3.960 -0.000 0.000 0.506 86 G HA3 0.124 4.084 3.960 -0.000 0.000 0.506 86 G C -0.229 174.709 174.900 0.063 0.000 1.077 86 G CA -0.250 44.947 45.100 0.161 0.000 0.960 86 G HN 0.710 nan 8.290 nan 0.000 0.434 87 G N 2.206 110.974 108.800 -0.054 0.000 1.895 87 G HA2 0.677 4.637 3.960 -0.000 0.000 0.302 87 G HA3 0.677 4.637 3.960 -0.000 0.000 0.302 87 G C -0.064 174.642 174.900 -0.324 0.000 1.691 87 G CA 0.088 45.134 45.100 -0.090 0.000 0.929 87 G HN 1.369 nan 8.290 nan 0.000 0.629 88 R N 0.221 120.561 120.500 -0.266 0.000 2.726 88 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 88 R C -0.941 175.200 176.300 -0.265 0.000 1.097 88 R CA -0.500 55.438 56.100 -0.270 0.000 1.198 88 R CB 1.034 31.211 30.300 -0.203 0.000 1.114 88 R HN 0.233 nan 8.270 nan 0.000 0.550 89 V N 2.151 121.930 119.914 -0.225 0.000 2.349 89 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 89 V C 0.587 176.596 176.094 -0.142 0.000 1.014 89 V CA -0.764 61.417 62.300 -0.197 0.000 0.826 89 V CB 1.481 33.138 31.823 -0.277 0.000 1.009 89 V HN 0.768 nan 8.190 nan 0.000 0.431 90 K N 1.813 122.150 120.400 -0.104 0.000 2.585 90 K HA -0.074 4.246 4.320 -0.000 0.000 0.194 90 K C 0.995 177.549 176.600 -0.077 0.000 1.037 90 K CA 0.741 56.980 56.287 -0.078 0.000 0.964 90 K CB 0.024 32.490 32.500 -0.056 0.000 0.787 90 K HN 0.678 nan 8.250 nan 0.000 0.488 91 D N -0.431 119.908 120.400 -0.102 0.000 2.407 91 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 91 D C -0.450 175.789 176.300 -0.101 0.000 1.083 91 D CA 0.131 54.074 54.000 -0.095 0.000 0.844 91 D CB 0.528 41.264 40.800 -0.108 0.000 0.967 91 D HN 0.011 nan 8.370 nan 0.000 0.506 92 L N 1.389 122.544 121.223 -0.114 0.000 2.404 92 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 92 L C -2.483 174.347 176.870 -0.068 0.000 0.980 92 L CA -2.025 52.759 54.840 -0.094 0.000 0.836 92 L CB 2.297 44.281 42.059 -0.125 0.000 1.238 92 L HN -0.277 nan 8.230 nan 0.000 0.408 93 P HA 0.189 nan 4.420 nan 0.000 0.270 93 P C 0.868 178.157 177.300 -0.019 0.000 1.242 93 P CA 0.557 63.638 63.100 -0.031 0.000 0.768 93 P CB 1.105 32.792 31.700 -0.021 0.000 0.820 94 G N 2.167 110.956 108.800 -0.019 0.000 2.349 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.213 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.213 94 G C 0.039 174.947 174.900 0.013 0.000 1.044 94 G CA -0.232 44.870 45.100 0.004 0.000 0.633 94 G HN 0.480 nan 8.290 nan 0.000 0.506 95 V N 2.092 122.003 119.914 -0.006 0.000 2.409 95 V HA 0.347 4.467 4.120 -0.000 0.000 0.270 95 V C 1.265 177.321 176.094 -0.063 0.000 1.019 95 V CA 0.975 63.278 62.300 0.004 0.000 1.066 95 V CB 0.445 32.255 31.823 -0.022 0.000 1.021 95 V HN 0.456 nan 8.190 nan 0.000 0.476 96 R N 3.609 124.073 120.500 -0.059 0.000 2.662 96 R HA 0.355 4.695 4.340 -0.000 0.000 0.396 96 R C -1.256 174.675 176.300 -0.615 0.000 1.096 96 R CA -0.159 55.747 56.100 -0.323 0.000 1.081 96 R CB 0.622 30.690 30.300 -0.387 0.000 1.382 96 R HN 0.689 nan 8.270 nan 0.000 0.580 97 Y N -0.907 119.349 120.300 -0.072 0.000 2.358 97 Y HA 0.274 4.824 4.550 -0.000 0.000 0.324 97 Y C 0.057 175.953 175.900 -0.007 0.000 1.123 97 Y CA -1.008 57.074 58.100 -0.029 0.000 1.067 97 Y CB 1.040 39.505 38.460 0.008 0.000 1.230 97 Y HN 0.034 nan 8.280 nan 0.000 0.429 98 H N 2.371 121.551 119.070 0.183 0.000 2.597 98 H HA 0.500 5.056 4.556 -0.000 0.000 0.370 98 H C -0.682 174.712 175.328 0.110 0.000 1.281 98 H CA -0.329 55.800 56.048 0.135 0.000 1.422 98 H CB 1.270 31.084 29.762 0.087 0.000 1.524 98 H HN 0.590 nan 8.280 nan 0.000 0.607 99 I N 2.110 122.799 120.570 0.198 0.000 2.436 99 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 99 I C -0.835 175.269 176.117 -0.022 0.000 1.010 99 I CA -0.819 60.524 61.300 0.071 0.000 1.098 99 I CB 0.905 38.919 38.000 0.022 0.000 1.266 99 I HN 0.259 nan 8.210 nan 0.000 0.434 100 V N 7.301 127.187 119.914 -0.045 0.000 2.843 100 V HA 0.261 4.381 4.120 -0.000 0.000 0.305 100 V C 0.509 176.519 176.094 -0.140 0.000 1.065 100 V CA -0.381 61.832 62.300 -0.145 0.000 1.116 100 V CB 0.513 32.178 31.823 -0.264 0.000 0.968 100 V HN 0.650 nan 8.190 nan 0.000 0.487 101 R N 2.083 122.487 120.500 -0.161 0.000 2.643 101 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 101 R C 1.261 177.490 176.300 -0.119 0.000 0.995 101 R CA -0.128 55.901 56.100 -0.118 0.000 1.032 101 R CB 0.711 30.947 30.300 -0.105 0.000 1.126 101 R HN 1.084 nan 8.270 nan 0.000 0.505 102 G N 0.017 108.769 108.800 -0.081 0.000 2.196 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 102 G C -0.056 174.765 174.900 -0.131 0.000 0.975 102 G CA 0.581 45.631 45.100 -0.083 0.000 0.648 102 G HN 0.361 nan 8.290 nan 0.000 0.538 103 V N 0.703 120.505 119.914 -0.185 0.000 2.427 103 V HA 0.669 4.789 4.120 -0.000 0.000 0.286 103 V C 0.998 176.958 176.094 -0.224 0.000 1.034 103 V CA -0.248 61.841 62.300 -0.351 0.000 0.893 103 V CB 0.360 31.866 31.823 -0.528 0.000 0.982 103 V HN 0.535 nan 8.190 nan 0.000 0.452 104 Y N 1.625 121.907 120.300 -0.030 0.000 2.903 104 Y HA -0.392 4.158 4.550 -0.000 0.000 0.466 104 Y C 1.573 177.469 175.900 -0.008 0.000 1.201 104 Y CA 0.827 58.918 58.100 -0.015 0.000 2.493 104 Y CB -1.065 37.389 38.460 -0.011 0.000 1.237 104 Y HN 0.589 nan 8.280 nan 0.000 0.633 105 D N 0.730 121.257 120.400 0.212 0.000 2.309 105 D HA 0.092 4.732 4.640 -0.000 0.000 0.212 105 D C 0.527 176.877 176.300 0.084 0.000 0.968 105 D CA 1.297 55.363 54.000 0.110 0.000 0.882 105 D CB -0.364 40.489 40.800 0.089 0.000 0.918 105 D HN 0.589 nan 8.370 nan 0.000 0.503 106 A N 0.516 123.389 122.820 0.090 0.000 2.376 106 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 106 A C 0.577 178.175 177.584 0.023 0.000 1.271 106 A CA -0.302 51.770 52.037 0.058 0.000 0.926 106 A CB -0.059 18.967 19.000 0.044 0.000 1.141 106 A HN 0.154 nan 8.150 nan 0.000 0.539 107 A N 2.772 125.608 122.820 0.027 0.000 2.327 107 A HA 0.664 4.984 4.320 -0.000 0.000 0.255 107 A C 1.097 178.685 177.584 0.007 0.000 1.099 107 A CA 0.228 52.271 52.037 0.010 0.000 0.801 107 A CB -0.109 18.897 19.000 0.010 0.000 1.062 107 A HN 1.316 nan 8.150 nan 0.000 0.496 108 G N -1.472 107.330 108.800 0.002 0.000 2.582 108 G HA2 0.474 4.433 3.960 -0.000 0.000 0.232 108 G HA3 0.474 4.433 3.960 -0.000 0.000 0.232 108 G C -0.506 174.414 174.900 0.034 0.000 1.458 108 G CA -0.114 44.993 45.100 0.012 0.000 1.062 108 G HN 0.874 nan 8.290 nan 0.000 0.566 109 V N 0.166 120.110 119.914 0.050 0.000 2.513 109 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 109 V C 0.147 176.253 176.094 0.021 0.000 1.035 109 V CA -0.778 61.553 62.300 0.053 0.000 0.889 109 V CB 1.544 33.423 31.823 0.094 0.000 0.988 109 V HN 0.652 nan 8.190 nan 0.000 0.440 110 K N 2.483 122.891 120.400 0.013 0.000 2.118 110 K HA 0.344 4.664 4.320 -0.000 0.000 0.267 110 K C 0.105 176.699 176.600 -0.010 0.000 0.991 110 K CA -0.132 56.155 56.287 -0.000 0.000 0.916 110 K CB 0.654 33.154 32.500 0.000 0.000 1.041 110 K HN 0.807 nan 8.250 nan 0.000 0.455 111 D N -0.051 120.339 120.400 -0.016 0.000 2.265 111 D HA -0.215 4.425 4.640 -0.000 0.000 0.165 111 D C -0.043 176.234 176.300 -0.038 0.000 1.190 111 D CA 1.158 55.144 54.000 -0.023 0.000 1.121 111 D CB -0.728 40.060 40.800 -0.020 0.000 1.158 111 D HN 0.709 nan 8.370 nan 0.000 0.481 112 R N 1.378 121.848 120.500 -0.049 0.000 2.640 112 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 112 R C 1.161 177.417 176.300 -0.074 0.000 1.024 112 R CA 0.540 56.588 56.100 -0.087 0.000 1.085 112 R CB 0.622 30.848 30.300 -0.123 0.000 0.963 112 R HN -0.088 nan 8.270 nan 0.000 0.426 113 K N 3.145 123.492 120.400 -0.088 0.000 2.344 113 K HA 0.145 4.465 4.320 -0.000 0.000 0.229 113 K C 0.063 176.620 176.600 -0.072 0.000 1.112 113 K CA 0.506 56.754 56.287 -0.065 0.000 0.850 113 K CB -0.181 32.288 32.500 -0.053 0.000 1.311 113 K HN 0.486 nan 8.250 nan 0.000 0.448 114 K N 1.877 122.225 120.400 -0.088 0.000 2.258 114 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 114 K C 0.056 176.593 176.600 -0.105 0.000 1.007 114 K CA 0.341 56.581 56.287 -0.080 0.000 0.941 114 K CB 0.523 32.979 32.500 -0.073 0.000 0.966 114 K HN 0.241 nan 8.250 nan 0.000 0.480 115 S N 0.673 116.342 115.700 -0.051 0.000 3.587 115 S HA -0.195 4.275 4.470 -0.000 0.000 0.337 115 S C 0.902 175.516 174.600 0.022 0.000 1.119 115 S CA 1.019 59.214 58.200 -0.009 0.000 0.976 115 S CB -1.230 61.963 63.200 -0.012 0.000 0.922 115 S HN 0.684 nan 8.310 nan 0.000 0.503 116 R N 1.202 121.699 120.500 -0.004 0.000 2.139 116 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 116 R C 2.521 178.863 176.300 0.071 0.000 1.145 116 R CA 1.605 57.718 56.100 0.021 0.000 0.976 116 R CB -0.454 29.845 30.300 -0.002 0.000 0.866 116 R HN 0.574 nan 8.270 nan 0.000 0.449 117 S N 1.171 116.906 115.700 0.058 0.000 2.392 117 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 117 S C 1.709 176.344 174.600 0.058 0.000 1.041 117 S CA 1.754 59.981 58.200 0.045 0.000 1.100 117 S CB -0.055 63.167 63.200 0.037 0.000 1.029 117 S HN 0.302 nan 8.310 nan 0.000 0.424 118 K N -0.575 119.891 120.400 0.109 0.000 2.103 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 118 K C 1.501 178.059 176.600 -0.070 0.000 1.048 118 K CA 1.557 57.855 56.287 0.019 0.000 0.930 118 K CB -0.337 32.176 32.500 0.023 0.000 0.716 118 K HN 0.563 nan 8.250 nan 0.000 0.444 119 Y N 0.512 120.773 120.300 -0.064 0.000 2.493 119 Y HA 0.222 4.772 4.550 0.000 0.000 0.275 119 Y C 0.810 176.671 175.900 -0.064 0.000 1.183 119 Y CA -0.391 57.668 58.100 -0.067 0.000 1.258 119 Y CB -0.020 38.409 38.460 -0.052 0.000 1.108 119 Y HN 0.124 nan 8.280 nan 0.000 0.521 120 G N 1.652 110.482 108.800 0.050 0.000 2.274 120 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 120 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 120 G C -0.214 174.695 174.900 0.015 0.000 0.836 120 G CA 0.701 45.800 45.100 -0.002 0.000 1.246 120 G HN 0.260 nan 8.290 nan 0.000 0.355 121 T N 2.271 116.835 114.554 0.017 0.000 3.187 121 T HA 0.294 4.644 4.350 -0.000 0.000 0.328 121 T C 0.232 174.929 174.700 -0.004 0.000 0.951 121 T CA -0.759 61.345 62.100 0.007 0.000 1.049 121 T CB 1.161 70.035 68.868 0.010 0.000 1.015 121 T HN 0.696 nan 8.240 nan 0.000 0.461 122 K N 2.986 123.380 120.400 -0.010 0.000 2.491 122 K HA 0.051 4.371 4.320 -0.000 0.000 0.279 122 K C 0.554 177.148 176.600 -0.010 0.000 1.026 122 K CA -0.135 56.145 56.287 -0.012 0.000 1.070 122 K CB 0.477 32.968 32.500 -0.014 0.000 0.887 122 K HN 0.459 nan 8.250 nan 0.000 0.481 123 K N 5.808 126.202 120.400 -0.010 0.000 2.550 123 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 123 K C -1.888 174.705 176.600 -0.011 0.000 0.987 123 K CA -1.009 55.271 56.287 -0.011 0.000 1.048 123 K CB 0.372 32.866 32.500 -0.010 0.000 0.879 123 K HN 0.436 nan 8.250 nan 0.000 0.491 124 P HA 0.277 nan 4.420 nan 0.000 0.317 124 P C -1.445 175.849 177.300 -0.010 0.000 1.307 124 P CA -0.494 62.599 63.100 -0.011 0.000 0.749 124 P CB 0.620 32.312 31.700 -0.013 0.000 1.377 125 K N -0.284 120.110 120.400 -0.009 0.000 2.541 125 K HA 0.235 4.555 4.320 -0.000 0.000 0.250 125 K C 0.596 177.191 176.600 -0.008 0.000 0.950 125 K CA -0.224 56.058 56.287 -0.008 0.000 0.805 125 K CB 1.156 33.652 32.500 -0.007 0.000 1.166 125 K HN 0.144 nan 8.250 nan 0.000 0.430 126 E N 2.427 122.622 120.200 -0.008 0.000 2.042 126 E HA 0.148 4.498 4.350 -0.000 0.000 0.189 126 E C 0.382 176.978 176.600 -0.007 0.000 0.974 126 E CA 1.083 57.478 56.400 -0.008 0.000 0.806 126 E CB -0.499 29.196 29.700 -0.008 0.000 0.769 126 E HN 0.796 nan 8.360 nan 0.000 0.451 127 A N 0.000 122.816 122.820 -0.006 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 127 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486