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 2xqd_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 0.000 177.300 177.300 -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 31.700 31.700 -0.001 0.000 0.726 6 T N -0.641 113.912 114.554 -0.001 0.000 2.928 6 T HA 0.150 4.500 4.350 0.000 0.000 0.305 6 T C 1.490 176.190 174.700 -0.001 0.000 1.035 6 T CA -0.374 61.725 62.100 -0.001 0.000 1.145 6 T CB 0.508 69.376 68.868 -0.000 0.000 0.963 6 T HN 0.275 nan 8.240 nan 0.000 0.545 7 I N 2.719 123.288 120.570 -0.001 0.000 2.147 7 I HA -0.312 3.858 4.170 0.000 0.000 0.245 7 I C 2.692 178.809 176.117 -0.000 0.000 1.059 7 I CA 1.730 63.029 61.300 -0.001 0.000 1.320 7 I CB -0.591 37.408 38.000 -0.001 0.000 1.021 7 I HN 0.872 nan 8.210 nan 0.000 0.415 8 N N 0.009 118.708 118.700 -0.000 0.000 2.094 8 N HA -0.255 4.485 4.740 0.000 0.000 0.191 8 N C 1.856 177.365 175.510 -0.000 0.000 1.023 8 N CA 1.771 54.821 53.050 -0.000 0.000 0.857 8 N CB -0.038 38.449 38.487 -0.000 0.000 1.013 8 N HN 0.561 nan 8.380 nan 0.000 0.426 9 Q N 0.461 120.261 119.800 -0.000 0.000 2.061 9 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 9 Q C 2.431 178.431 176.000 -0.000 0.000 0.984 9 Q CA 1.204 57.007 55.803 -0.000 0.000 0.846 9 Q CB -0.197 28.541 28.738 -0.000 0.000 0.902 9 Q HN 0.455 nan 8.270 nan 0.000 0.421 10 L N 0.212 121.435 121.223 -0.000 0.000 2.042 10 L HA -0.197 4.143 4.340 0.000 0.000 0.210 10 L C 2.442 179.312 176.870 -0.000 0.000 1.076 10 L CA 0.878 55.718 54.840 -0.000 0.000 0.749 10 L CB -0.668 41.391 42.059 -0.001 0.000 0.893 10 L HN 0.107 nan 8.230 nan 0.000 0.432 11 V N -0.049 119.864 119.914 -0.000 0.000 2.407 11 V HA -0.276 3.844 4.120 0.000 0.000 0.248 11 V C 2.587 178.681 176.094 0.000 0.000 1.055 11 V CA 1.806 64.106 62.300 -0.000 0.000 1.049 11 V CB -0.682 31.141 31.823 -0.000 0.000 0.662 11 V HN 0.443 nan 8.190 nan 0.000 0.455 12 R N 0.052 120.552 120.500 0.000 0.000 2.073 12 R HA -0.046 4.294 4.340 0.000 0.000 0.229 12 R C 2.267 178.567 176.300 0.000 0.000 1.120 12 R CA 1.241 57.341 56.100 0.000 0.000 0.967 12 R CB -0.180 30.121 30.300 0.000 0.000 0.862 12 R HN 0.478 nan 8.270 nan 0.000 0.436 13 K N -0.807 119.593 120.400 0.000 0.000 2.306 13 K HA 0.202 4.522 4.320 0.000 0.000 0.200 13 K C 0.588 177.188 176.600 0.000 0.000 1.083 13 K CA 0.472 56.759 56.287 0.000 0.000 0.959 13 K CB 0.842 33.343 32.500 0.000 0.000 0.994 13 K HN 0.256 nan 8.250 nan 0.000 0.492 14 G N 2.160 110.960 108.800 -0.000 0.000 2.787 14 G HA2 -0.200 3.760 3.960 0.000 0.000 0.685 14 G HA3 -0.200 3.760 3.960 0.000 0.000 0.685 14 G C -0.962 173.938 174.900 -0.000 0.000 1.437 14 G CA -0.815 44.285 45.100 -0.000 0.000 0.872 14 G HN 0.020 nan 8.290 nan 0.000 0.566 15 R N 0.305 120.805 120.500 -0.000 0.000 2.560 15 R HA 0.443 4.783 4.340 0.000 0.000 0.270 15 R C 0.575 176.875 176.300 -0.000 0.000 1.074 15 R CA -0.510 55.589 56.100 -0.001 0.000 1.140 15 R CB 0.793 31.093 30.300 -0.001 0.000 1.073 15 R HN 0.792 nan 8.270 nan 0.000 0.527 16 E N 1.613 121.812 120.200 -0.001 0.000 2.146 16 E HA 0.070 4.420 4.350 0.000 0.000 0.282 16 E C -0.638 175.961 176.600 -0.001 0.000 0.989 16 E CA -0.616 55.784 56.400 -0.000 0.000 0.799 16 E CB 0.804 30.504 29.700 -0.000 0.000 1.088 16 E HN 0.002 nan 8.360 nan 0.000 0.397 17 K N 4.505 124.905 120.400 -0.000 0.000 2.379 17 K HA 0.013 4.333 4.320 0.000 0.000 0.284 17 K C 1.184 177.784 176.600 -0.001 0.000 1.044 17 K CA 0.141 56.427 56.287 -0.001 0.000 0.974 17 K CB 0.901 33.400 32.500 -0.000 0.000 0.962 17 K HN 0.584 nan 8.250 nan 0.000 0.474 18 V N 2.935 122.848 119.914 -0.002 0.000 2.265 18 V HA -0.243 3.877 4.120 0.000 0.000 0.247 18 V C 0.715 176.808 176.094 -0.002 0.000 1.024 18 V CA 1.602 63.901 62.300 -0.002 0.000 1.038 18 V CB -0.855 30.966 31.823 -0.004 0.000 0.675 18 V HN 1.124 nan 8.190 nan 0.000 0.485 19 R N 0.607 121.106 120.500 -0.002 0.000 2.093 19 R HA -0.101 4.239 4.340 0.000 0.000 0.372 19 R C -0.539 175.760 176.300 -0.001 0.000 1.105 19 R CA 0.622 56.721 56.100 -0.001 0.000 0.794 19 R CB -0.701 29.600 30.300 0.001 0.000 2.512 19 R HN 1.009 nan 8.270 nan 0.000 0.483 20 K N 3.774 124.172 120.400 -0.003 0.000 2.123 20 K HA 0.419 4.739 4.320 0.000 0.000 0.259 20 K C -0.321 176.278 176.600 -0.003 0.000 0.960 20 K CA -0.632 55.652 56.287 -0.004 0.000 0.872 20 K CB 1.209 33.704 32.500 -0.008 0.000 1.079 20 K HN 0.329 nan 8.250 nan 0.000 0.440 21 K N 0.549 120.948 120.400 -0.002 0.000 2.180 21 K HA 0.096 4.416 4.320 0.000 0.000 0.251 21 K C 0.228 176.825 176.600 -0.005 0.000 1.014 21 K CA -0.418 55.870 56.287 0.002 0.000 0.913 21 K CB 0.541 33.044 32.500 0.006 0.000 1.008 21 K HN 0.645 nan 8.250 nan 0.000 0.490 22 S N 0.496 116.194 115.700 -0.002 0.000 2.523 22 S HA 0.066 4.536 4.470 0.000 0.000 0.275 22 S C 0.596 175.183 174.600 -0.021 0.000 1.281 22 S CA -0.416 57.776 58.200 -0.012 0.000 1.050 22 S CB 0.593 63.788 63.200 -0.009 0.000 0.937 22 S HN 0.534 nan 8.310 nan 0.000 0.492 23 K N 2.841 123.218 120.400 -0.038 0.000 2.525 23 K HA 0.201 4.521 4.320 0.000 0.000 0.192 23 K C -0.522 176.021 176.600 -0.096 0.000 1.029 23 K CA 0.331 56.580 56.287 -0.064 0.000 1.029 23 K CB 0.324 32.780 32.500 -0.073 0.000 0.814 23 K HN 0.422 nan 8.250 nan 0.000 0.503 24 V N 2.760 122.645 119.914 -0.049 0.000 2.658 24 V HA 0.135 4.255 4.120 0.000 0.000 0.259 24 V C -2.627 173.519 176.094 0.086 0.000 0.933 24 V CA -1.252 61.055 62.300 0.012 0.000 0.871 24 V CB 1.587 33.424 31.823 0.023 0.000 1.062 24 V HN 0.033 nan 8.190 nan 0.000 0.479 25 P HA 0.236 nan 4.420 nan 0.000 0.256 25 P C 0.315 177.385 177.300 -0.383 0.000 1.688 25 P CA 0.089 63.085 63.100 -0.173 0.000 1.162 25 P CB 0.874 32.434 31.700 -0.233 0.000 1.870 26 A N 4.057 126.757 122.820 -0.198 0.000 2.684 26 A HA 0.242 4.562 4.320 0.000 0.000 0.288 26 A C 0.618 178.103 177.584 -0.166 0.000 1.337 26 A CA -0.427 51.475 52.037 -0.225 0.000 0.946 26 A CB -0.528 18.411 19.000 -0.102 0.000 1.093 26 A HN 0.459 nan 8.150 nan 0.000 0.543 27 L N -1.217 119.874 121.223 -0.221 0.000 0.728 27 L HA -0.244 4.096 4.340 0.000 0.000 0.359 27 L C 0.521 177.378 176.870 -0.021 0.000 1.005 27 L CA 1.039 55.837 54.840 -0.069 0.000 1.218 27 L CB -0.182 41.903 42.059 0.043 0.000 0.029 27 L HN 0.760 nan 8.230 nan 0.000 0.142 28 K N 1.186 121.595 120.400 0.014 0.000 3.273 28 K HA -0.233 4.087 4.320 0.000 0.000 0.262 28 K C 0.885 177.482 176.600 -0.004 0.000 0.850 28 K CA 1.017 57.312 56.287 0.014 0.000 0.626 28 K CB -1.641 30.873 32.500 0.023 0.000 1.488 28 K HN 0.986 nan 8.250 nan 0.000 0.469 29 G N 0.067 108.855 108.800 -0.019 0.000 2.142 29 G HA2 -0.148 3.812 3.960 0.000 0.000 0.255 29 G HA3 -0.148 3.812 3.960 0.000 0.000 0.255 29 G C 0.235 175.115 174.900 -0.034 0.000 0.803 29 G CA 0.410 45.491 45.100 -0.032 0.000 1.195 29 G HN 0.672 nan 8.290 nan 0.000 0.366 30 A N 2.711 125.509 122.820 -0.036 0.000 2.252 30 A HA 0.867 5.187 4.320 0.000 0.000 0.305 30 A C -0.252 177.278 177.584 -0.090 0.000 1.097 30 A CA -0.904 51.119 52.037 -0.024 0.000 0.849 30 A CB 0.888 19.897 19.000 0.015 0.000 1.142 30 A HN 0.290 nan 8.150 nan 0.000 0.499 31 P HA 0.130 nan 4.420 nan 0.000 0.218 31 P C -0.497 176.347 177.300 -0.759 0.000 1.152 31 P CA 1.083 63.931 63.100 -0.420 0.000 0.826 31 P CB 0.069 31.590 31.700 -0.299 0.000 0.790 32 F N -2.463 117.493 119.950 0.010 0.000 2.675 32 F HA 0.685 5.212 4.527 0.000 0.000 0.324 32 F C 0.191 175.996 175.800 0.009 0.000 1.106 32 F CA -1.086 56.921 58.000 0.012 0.000 0.970 32 F CB 1.384 40.391 39.000 0.011 0.000 1.385 32 F HN -0.563 nan 8.300 nan 0.000 0.489 33 R N 0.663 121.293 120.500 0.217 0.000 2.584 33 R HA 0.412 4.752 4.340 0.000 0.000 0.276 33 R C -1.332 175.049 176.300 0.135 0.000 1.046 33 R CA -0.790 55.380 56.100 0.115 0.000 0.906 33 R CB 2.073 32.376 30.300 0.004 0.000 1.215 33 R HN 0.725 nan 8.270 nan 0.000 0.449 34 R N 1.378 121.958 120.500 0.134 0.000 2.457 34 R HA 0.778 5.118 4.340 0.000 0.000 0.284 34 R C -0.602 175.737 176.300 0.065 0.000 1.024 34 R CA -0.159 56.029 56.100 0.147 0.000 1.025 34 R CB 1.188 31.556 30.300 0.113 0.000 1.063 34 R HN 0.774 nan 8.270 nan 0.000 0.493 35 G N 0.904 109.740 108.800 0.059 0.000 2.645 35 G HA2 0.440 4.400 3.960 0.000 0.000 0.292 35 G HA3 0.440 4.400 3.960 0.000 0.000 0.292 35 G C -1.632 173.285 174.900 0.028 0.000 1.415 35 G CA -0.304 44.814 45.100 0.030 0.000 0.785 35 G HN 0.646 nan 8.290 nan 0.000 0.483 36 V N -1.850 118.080 119.914 0.027 0.000 2.656 36 V HA 0.684 4.804 4.120 0.000 0.000 0.307 36 V C 0.346 176.461 176.094 0.036 0.000 1.051 36 V CA -1.020 61.301 62.300 0.036 0.000 0.893 36 V CB 0.748 32.597 31.823 0.043 0.000 0.999 36 V HN 1.045 nan 8.190 nan 0.000 0.426 37 C N 3.889 123.209 119.300 0.032 0.000 2.705 37 C HA 0.555 5.015 4.460 0.000 0.000 0.365 37 C C 1.988 176.969 174.990 -0.015 0.000 1.353 37 C CA 0.570 59.596 59.018 0.013 0.000 2.339 37 C CB 0.535 28.281 27.740 0.010 0.000 2.576 37 C HN 1.181 nan 8.230 nan 0.000 0.716 38 T N -3.097 111.440 114.554 -0.028 0.000 3.051 38 T HA 0.302 4.652 4.350 0.000 0.000 0.254 38 T C -0.200 174.460 174.700 -0.067 0.000 0.916 38 T CA 0.115 62.183 62.100 -0.053 0.000 0.894 38 T CB -0.005 68.855 68.868 -0.014 0.000 1.251 38 T HN 0.497 nan 8.240 nan 0.000 0.517 39 V N 1.520 121.413 119.914 -0.035 0.000 2.817 39 V HA 0.565 4.685 4.120 0.000 0.000 0.303 39 V C -1.294 174.798 176.094 -0.003 0.000 1.151 39 V CA -0.942 61.343 62.300 -0.025 0.000 0.929 39 V CB 2.511 34.329 31.823 -0.009 0.000 1.030 39 V HN 0.171 nan 8.190 nan 0.000 0.427 40 V N 4.974 124.892 119.914 0.006 0.000 2.276 40 V HA 0.455 4.575 4.120 0.000 0.000 0.268 40 V C 0.427 176.542 176.094 0.035 0.000 1.032 40 V CA -0.341 61.980 62.300 0.035 0.000 0.810 40 V CB 0.939 32.808 31.823 0.078 0.000 1.060 40 V HN 0.859 nan 8.190 nan 0.000 0.446 41 R N 1.788 122.301 120.500 0.022 0.000 2.542 41 R HA 0.614 4.954 4.340 0.000 0.000 0.227 41 R C -0.003 176.307 176.300 0.017 0.000 1.257 41 R CA -0.194 55.918 56.100 0.020 0.000 1.053 41 R CB 1.123 31.434 30.300 0.018 0.000 1.463 41 R HN 0.512 nan 8.270 nan 0.000 0.550 42 T N 1.307 115.872 114.554 0.018 0.000 3.262 42 T HA 0.265 4.615 4.350 0.000 0.000 0.336 42 T C -0.696 174.019 174.700 0.024 0.000 0.911 42 T CA -0.700 61.411 62.100 0.017 0.000 1.154 42 T CB -0.057 68.823 68.868 0.020 0.000 1.007 42 T HN 0.403 nan 8.240 nan 0.000 0.488 43 V N 2.448 122.381 119.914 0.032 0.000 3.264 43 V HA 0.799 4.919 4.120 0.000 0.000 0.304 43 V C 0.516 176.627 176.094 0.029 0.000 1.086 43 V CA -0.379 61.939 62.300 0.030 0.000 1.090 43 V CB 1.357 33.200 31.823 0.034 0.000 1.112 43 V HN 0.728 nan 8.190 nan 0.000 0.472 44 T N 2.598 117.164 114.554 0.020 0.000 2.807 44 T HA 0.584 4.934 4.350 0.000 0.000 0.279 44 T C -2.611 172.094 174.700 0.007 0.000 0.993 44 T CA -1.413 60.696 62.100 0.015 0.000 0.970 44 T CB 1.153 70.028 68.868 0.012 0.000 0.950 44 T HN 0.873 nan 8.240 nan 0.000 0.441 45 P HA 0.039 nan 4.420 nan 0.000 0.266 45 P C -0.111 177.183 177.300 -0.009 0.000 1.180 45 P CA 0.021 63.116 63.100 -0.008 0.000 0.765 45 P CB 0.471 32.167 31.700 -0.007 0.000 0.806 46 K N 2.503 122.893 120.400 -0.017 0.000 2.440 46 K HA 0.065 4.385 4.320 0.000 0.000 0.252 46 K C 1.265 177.857 176.600 -0.013 0.000 1.044 46 K CA -0.434 55.844 56.287 -0.015 0.000 0.962 46 K CB 0.166 32.654 32.500 -0.020 0.000 1.269 46 K HN 0.096 nan 8.250 nan 0.000 0.505 47 K N -0.244 120.149 120.400 -0.012 0.000 2.389 47 K HA -0.240 4.080 4.320 0.000 0.000 0.213 47 K C -1.017 175.578 176.600 -0.008 0.000 0.693 47 K CA 2.826 59.107 56.287 -0.010 0.000 1.077 47 K CB -1.716 30.777 32.500 -0.012 0.000 0.677 47 K HN 0.761 nan 8.250 nan 0.000 0.793 48 P HA 0.166 nan 4.420 nan 0.000 0.282 48 P C -0.808 176.489 177.300 -0.006 0.000 1.327 48 P CA 0.264 63.361 63.100 -0.007 0.000 0.949 48 P CB 0.428 32.124 31.700 -0.007 0.000 1.445 49 N N -0.255 118.441 118.700 -0.008 0.000 2.495 49 N HA 0.392 5.132 4.740 0.000 0.000 0.280 49 N C -0.722 174.786 175.510 -0.003 0.000 1.168 49 N CA -0.275 52.771 53.050 -0.006 0.000 0.978 49 N CB 0.860 39.341 38.487 -0.011 0.000 1.191 49 N HN -0.172 nan 8.380 nan 0.000 0.497 50 S N 0.009 115.710 115.700 0.001 0.000 2.571 50 S HA 0.818 5.288 4.470 0.000 0.000 0.284 50 S C -1.468 173.137 174.600 0.008 0.000 1.128 50 S CA -0.325 57.877 58.200 0.004 0.000 0.970 50 S CB 1.128 64.330 63.200 0.004 0.000 1.039 50 S HN 0.744 nan 8.310 nan 0.000 0.485 51 A N 3.149 125.976 122.820 0.012 0.000 2.415 51 A HA 0.537 4.857 4.320 0.000 0.000 0.294 51 A C -2.252 175.347 177.584 0.024 0.000 1.019 51 A CA -0.707 51.341 52.037 0.019 0.000 0.603 51 A CB 0.324 19.339 19.000 0.025 0.000 1.382 51 A HN 0.681 nan 8.150 nan 0.000 0.483 52 L N 1.281 122.522 121.223 0.030 0.000 2.506 52 L HA 0.365 4.705 4.340 0.000 0.000 0.247 52 L C 0.020 176.918 176.870 0.046 0.000 1.141 52 L CA -0.722 54.137 54.840 0.031 0.000 0.973 52 L CB 0.627 42.700 42.059 0.024 0.000 1.319 52 L HN 0.649 nan 8.230 nan 0.000 0.455 53 R N 1.421 121.964 120.500 0.072 0.000 2.585 53 R HA 0.066 4.406 4.340 0.000 0.000 0.275 53 R C -0.274 176.081 176.300 0.092 0.000 1.018 53 R CA 0.194 56.383 56.100 0.149 0.000 1.072 53 R CB 0.103 30.513 30.300 0.183 0.000 0.953 53 R HN 0.115 nan 8.270 nan 0.000 0.419 54 K N 1.308 121.712 120.400 0.007 0.000 2.227 54 K HA 0.456 4.776 4.320 0.000 0.000 0.280 54 K C -0.668 175.809 176.600 -0.205 0.000 1.041 54 K CA -0.333 55.852 56.287 -0.170 0.000 0.905 54 K CB 1.617 33.885 32.500 -0.386 0.000 1.068 54 K HN 0.261 nan 8.250 nan 0.000 0.470 55 V N 0.970 120.824 119.914 -0.101 0.000 3.160 55 V HA 0.902 5.022 4.120 0.000 0.000 0.310 55 V C -1.602 174.471 176.094 -0.034 0.000 1.181 55 V CA -0.715 61.557 62.300 -0.046 0.000 1.047 55 V CB 2.228 34.083 31.823 0.053 0.000 1.068 55 V HN 0.809 nan 8.190 nan 0.000 0.441 56 A N 2.850 125.667 122.820 -0.004 0.000 2.549 56 A HA 0.788 5.108 4.320 0.000 0.000 0.297 56 A C -1.249 176.355 177.584 0.033 0.000 1.061 56 A CA -0.761 51.285 52.037 0.015 0.000 0.690 56 A CB 1.803 20.814 19.000 0.018 0.000 1.287 56 A HN 0.715 nan 8.150 nan 0.000 0.402 57 K N 1.356 121.773 120.400 0.030 0.000 2.292 57 K HA 0.524 4.844 4.320 0.000 0.000 0.270 57 K C -0.986 175.632 176.600 0.030 0.000 1.062 57 K CA -0.252 56.057 56.287 0.036 0.000 0.916 57 K CB 1.330 33.849 32.500 0.030 0.000 1.166 57 K HN 0.460 nan 8.250 nan 0.000 0.458 58 V N 3.498 123.432 119.914 0.033 0.000 2.481 58 V HA 0.343 4.463 4.120 0.000 0.000 0.286 58 V C 0.135 176.242 176.094 0.023 0.000 1.042 58 V CA -0.847 61.468 62.300 0.025 0.000 0.928 58 V CB 1.364 33.198 31.823 0.019 0.000 0.986 58 V HN 0.634 nan 8.190 nan 0.000 0.462 59 R N 4.246 124.762 120.500 0.027 0.000 2.229 59 R HA 0.470 4.810 4.340 0.000 0.000 0.328 59 R C -1.020 175.297 176.300 0.029 0.000 1.009 59 R CA -0.589 55.530 56.100 0.033 0.000 0.864 59 R CB 0.589 30.908 30.300 0.032 0.000 1.085 59 R HN 0.532 nan 8.270 nan 0.000 0.453 60 L N 3.727 124.972 121.223 0.038 0.000 2.375 60 L HA 0.180 4.520 4.340 0.000 0.000 0.271 60 L C 1.791 178.690 176.870 0.048 0.000 1.107 60 L CA 0.238 55.098 54.840 0.033 0.000 0.806 60 L CB 1.496 43.565 42.059 0.015 0.000 1.146 60 L HN 0.895 nan 8.230 nan 0.000 0.447 61 T N -2.663 111.913 114.554 0.037 0.000 3.007 61 T HA -0.123 4.227 4.350 0.000 0.000 0.270 61 T C 1.565 176.299 174.700 0.056 0.000 1.107 61 T CA 1.085 63.206 62.100 0.036 0.000 1.118 61 T CB -0.128 68.757 68.868 0.028 0.000 0.889 61 T HN 0.642 nan 8.240 nan 0.000 0.506 62 S N 0.255 116.000 115.700 0.075 0.000 2.522 62 S HA 0.415 4.885 4.470 0.000 0.000 0.227 62 S C 1.973 176.699 174.600 0.211 0.000 0.986 62 S CA 0.594 58.865 58.200 0.119 0.000 0.929 62 S CB -0.579 62.667 63.200 0.077 0.000 0.769 62 S HN 1.141 nan 8.310 nan 0.000 0.529 63 G N -0.317 108.583 108.800 0.168 0.000 2.339 63 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 63 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 63 G C -0.080 174.877 174.900 0.096 0.000 1.015 63 G CA -0.086 45.077 45.100 0.106 0.000 0.635 63 G HN 0.479 nan 8.290 nan 0.000 0.499 64 Y N 1.235 121.527 120.300 -0.012 0.000 2.299 64 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 64 Y C 0.815 176.705 175.900 -0.017 0.000 1.287 64 Y CA -0.524 57.570 58.100 -0.009 0.000 1.424 64 Y CB 0.608 39.061 38.460 -0.011 0.000 1.326 64 Y HN 0.248 nan 8.280 nan 0.000 0.567 65 E N 1.098 121.397 120.200 0.166 0.000 2.199 65 E HA 0.647 4.997 4.350 0.000 0.000 0.265 65 E C -1.660 175.004 176.600 0.106 0.000 0.882 65 E CA -0.726 55.730 56.400 0.093 0.000 0.759 65 E CB 1.432 31.168 29.700 0.059 0.000 1.148 65 E HN 0.508 nan 8.360 nan 0.000 0.412 66 V N 0.221 120.179 119.914 0.073 0.000 3.206 66 V HA 0.612 4.732 4.120 0.000 0.000 0.305 66 V C -0.496 175.659 176.094 0.102 0.000 1.257 66 V CA -0.815 61.548 62.300 0.106 0.000 1.057 66 V CB 1.857 33.741 31.823 0.101 0.000 1.075 66 V HN 0.556 nan 8.190 nan 0.000 0.443 67 T N 2.240 116.881 114.554 0.146 0.000 2.806 67 T HA 0.809 5.159 4.350 0.000 0.000 0.290 67 T C -0.049 174.758 174.700 0.179 0.000 0.966 67 T CA 0.496 62.671 62.100 0.125 0.000 1.060 67 T CB 0.965 69.895 68.868 0.103 0.000 0.927 67 T HN 1.511 nan 8.240 nan 0.000 0.485 68 A N 3.193 126.093 122.820 0.134 0.000 2.475 68 A HA 0.667 4.987 4.320 0.000 0.000 0.301 68 A C -1.413 176.227 177.584 0.092 0.000 1.059 68 A CA -0.728 51.403 52.037 0.157 0.000 0.710 68 A CB 0.980 20.070 19.000 0.150 0.000 1.288 68 A HN 0.745 nan 8.150 nan 0.000 0.408 69 Y N 1.076 121.290 120.300 -0.144 0.000 2.326 69 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 69 Y C -0.142 175.639 175.900 -0.197 0.000 1.240 69 Y CA -0.329 57.615 58.100 -0.260 0.000 1.365 69 Y CB 0.648 38.768 38.460 -0.568 0.000 1.289 69 Y HN 0.488 nan 8.280 nan 0.000 0.548 70 I N 7.766 127.796 120.570 -0.899 0.000 2.420 70 I HA 0.278 4.448 4.170 0.000 0.000 0.282 70 I C -2.227 173.385 176.117 -0.841 0.000 1.019 70 I CA -2.002 58.932 61.300 -0.609 0.000 1.130 70 I CB 1.414 39.083 38.000 -0.552 0.000 1.262 70 I HN 0.525 nan 8.210 nan 0.000 0.454 71 P HA 0.178 nan 4.420 nan 0.000 0.291 71 P C 0.439 177.731 177.300 -0.014 0.000 1.287 71 P CA 0.225 63.343 63.100 0.031 0.000 0.767 71 P CB 0.242 32.197 31.700 0.425 0.000 1.290 72 G N -0.797 108.015 108.800 0.021 0.000 2.909 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.385 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.385 72 G C -0.787 174.032 174.900 -0.136 0.000 1.436 72 G CA -0.388 44.572 45.100 -0.233 0.000 0.949 72 G HN 0.555 nan 8.290 nan 0.000 0.556 73 E N 0.697 120.811 120.200 -0.143 0.000 2.167 73 E HA 0.502 4.852 4.350 0.000 0.000 0.284 73 E C 0.723 177.305 176.600 -0.029 0.000 1.016 73 E CA 0.288 56.645 56.400 -0.071 0.000 0.817 73 E CB 0.978 30.638 29.700 -0.068 0.000 1.080 73 E HN 1.869 nan 8.360 nan 0.000 0.397 74 G N 3.161 111.972 108.800 0.018 0.000 2.825 74 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 74 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 74 G C -0.570 174.418 174.900 0.146 0.000 1.362 74 G CA -0.116 45.034 45.100 0.084 0.000 0.975 74 G HN 0.769 nan 8.290 nan 0.000 0.594 75 H N -0.241 118.804 119.070 -0.042 0.000 2.947 75 H HA 0.684 5.240 4.556 0.000 0.000 0.290 75 H C 0.259 175.574 175.328 -0.022 0.000 1.430 75 H CA -0.575 55.452 56.048 -0.034 0.000 1.189 75 H CB 1.090 30.822 29.762 -0.052 0.000 1.875 75 H HN 0.911 nan 8.280 nan 0.000 0.568 76 N N 0.714 119.275 118.700 -0.231 0.000 2.387 76 N HA 0.135 4.875 4.740 0.000 0.000 0.259 76 N C -0.889 174.504 175.510 -0.194 0.000 1.369 76 N CA -0.258 52.638 53.050 -0.256 0.000 0.867 76 N CB 0.506 38.936 38.487 -0.094 0.000 1.341 76 N HN 0.393 nan 8.380 nan 0.000 0.495 77 L N 1.127 122.236 121.223 -0.190 0.000 2.305 77 L HA 0.328 4.668 4.340 0.000 0.000 0.281 77 L C 0.482 177.328 176.870 -0.040 0.000 1.085 77 L CA -0.245 54.593 54.840 -0.003 0.000 0.813 77 L CB 1.064 43.224 42.059 0.167 0.000 1.157 77 L HN 0.053 nan 8.230 nan 0.000 0.436 78 Q N 1.056 120.844 119.800 -0.019 0.000 2.699 78 Q HA 0.188 4.528 4.340 0.000 0.000 0.240 78 Q C 0.656 176.634 176.000 -0.036 0.000 1.033 78 Q CA -0.799 54.987 55.803 -0.028 0.000 0.938 78 Q CB 1.376 30.102 28.738 -0.019 0.000 1.312 78 Q HN 0.528 nan 8.270 nan 0.000 0.507 79 E N 0.009 120.153 120.200 -0.094 0.000 2.153 79 E HA -0.198 4.152 4.350 0.000 0.000 0.194 79 E C 0.590 177.009 176.600 -0.300 0.000 0.988 79 E CA 1.065 57.335 56.400 -0.218 0.000 0.811 79 E CB 0.235 29.731 29.700 -0.340 0.000 0.746 79 E HN 0.450 nan 8.360 nan 0.000 0.466 80 H N -0.141 118.932 119.070 0.005 0.000 2.507 80 H HA 0.240 4.796 4.556 0.000 0.000 0.294 80 H C -0.153 175.176 175.328 0.001 0.000 1.064 80 H CA -0.098 55.951 56.048 0.001 0.000 1.138 80 H CB 0.411 30.171 29.762 -0.004 0.000 1.515 80 H HN -0.078 nan 8.280 nan 0.000 0.547 81 S N 1.245 116.993 115.700 0.081 0.000 2.549 81 S HA 0.149 4.619 4.470 0.000 0.000 0.279 81 S C 0.718 175.354 174.600 0.060 0.000 1.321 81 S CA -0.420 57.819 58.200 0.065 0.000 1.054 81 S CB 1.628 64.860 63.200 0.055 0.000 0.899 81 S HN 0.006 nan 8.310 nan 0.000 0.497 82 V N 4.293 124.236 119.914 0.048 0.000 2.607 82 V HA 0.569 4.689 4.120 0.000 0.000 0.289 82 V C 0.233 176.395 176.094 0.113 0.000 1.053 82 V CA -0.339 61.974 62.300 0.022 0.000 0.996 82 V CB 0.952 32.723 31.823 -0.086 0.000 0.995 82 V HN 0.756 nan 8.190 nan 0.000 0.476 83 V N 3.004 123.011 119.914 0.155 0.000 3.206 83 V HA 0.568 4.688 4.120 0.000 0.000 0.305 83 V C -0.876 175.427 176.094 0.348 0.000 1.257 83 V CA -0.865 61.596 62.300 0.268 0.000 1.057 83 V CB 2.271 34.183 31.823 0.148 0.000 1.075 83 V HN 0.644 nan 8.190 nan 0.000 0.443 84 L N 1.837 123.213 121.223 0.254 0.000 2.313 84 L HA 0.612 4.952 4.340 0.000 0.000 0.283 84 L C -1.242 175.725 176.870 0.162 0.000 1.013 84 L CA -0.672 54.276 54.840 0.181 0.000 0.816 84 L CB 1.608 43.624 42.059 -0.071 0.000 1.236 84 L HN 0.576 nan 8.230 nan 0.000 0.419 85 I N 4.151 124.828 120.570 0.179 0.000 2.577 85 I HA 0.305 4.475 4.170 0.000 0.000 0.300 85 I C 0.881 177.167 176.117 0.282 0.000 0.990 85 I CA 0.169 61.567 61.300 0.164 0.000 1.283 85 I CB 1.431 39.434 38.000 0.005 0.000 1.411 85 I HN 0.588 nan 8.210 nan 0.000 0.515 86 R N 3.267 123.937 120.500 0.283 0.000 2.531 86 R HA 0.233 4.573 4.340 0.000 0.000 0.316 86 R C 0.282 176.674 176.300 0.152 0.000 0.955 86 R CA 0.299 56.550 56.100 0.252 0.000 1.120 86 R CB 0.342 30.836 30.300 0.323 0.000 1.361 86 R HN 0.892 nan 8.270 nan 0.000 0.534 87 G N 0.840 109.834 108.800 0.322 0.000 2.193 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.232 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.232 87 G C -0.149 174.807 174.900 0.093 0.000 0.628 87 G CA 0.570 45.892 45.100 0.370 0.000 1.056 87 G HN 0.469 nan 8.290 nan 0.000 0.328 88 G N 1.988 110.847 108.800 0.099 0.000 2.711 88 G HA2 0.776 4.736 3.960 0.000 0.000 0.288 88 G HA3 0.776 4.736 3.960 0.000 0.000 0.288 88 G C -0.109 174.846 174.900 0.092 0.000 1.451 88 G CA -0.246 44.845 45.100 -0.014 0.000 1.186 88 G HN 1.110 nan 8.290 nan 0.000 0.560 89 R N 0.154 120.640 120.500 -0.022 0.000 2.707 89 R HA 0.538 4.878 4.340 0.000 0.000 0.270 89 R C -0.839 175.498 176.300 0.060 0.000 1.083 89 R CA -0.370 55.720 56.100 -0.017 0.000 1.182 89 R CB 0.962 31.210 30.300 -0.086 0.000 1.084 89 R HN 0.183 nan 8.270 nan 0.000 0.528 90 V N 2.427 122.335 119.914 -0.011 0.000 2.250 90 V HA 0.159 4.279 4.120 0.000 0.000 0.268 90 V C -0.305 175.725 176.094 -0.106 0.000 1.043 90 V CA -0.903 61.341 62.300 -0.094 0.000 0.814 90 V CB 0.523 32.160 31.823 -0.310 0.000 1.072 90 V HN 0.733 nan 8.190 nan 0.000 0.451 91 K N 3.222 123.577 120.400 -0.075 0.000 2.160 91 K HA 0.088 4.408 4.320 0.000 0.000 0.263 91 K C 0.243 176.799 176.600 -0.072 0.000 1.120 91 K CA 0.993 57.241 56.287 -0.064 0.000 1.115 91 K CB -0.550 31.920 32.500 -0.050 0.000 0.971 91 K HN 0.689 nan 8.250 nan 0.000 0.400 92 D N 1.735 122.091 120.400 -0.075 0.000 4.183 92 D HA -0.032 4.608 4.640 0.000 0.000 0.308 92 D C -1.181 175.078 176.300 -0.068 0.000 0.407 92 D CA -0.025 53.933 54.000 -0.070 0.000 0.722 92 D CB -0.388 40.358 40.800 -0.090 0.000 1.584 92 D HN 0.395 nan 8.370 nan 0.000 0.132 93 L N 1.635 122.808 121.223 -0.082 0.000 2.345 93 L HA 0.417 4.757 4.340 0.000 0.000 0.274 93 L C -1.660 175.183 176.870 -0.045 0.000 0.999 93 L CA -1.845 52.959 54.840 -0.059 0.000 0.849 93 L CB 1.826 43.839 42.059 -0.076 0.000 1.220 93 L HN -0.180 nan 8.230 nan 0.000 0.422 94 P HA -0.230 nan 4.420 nan 0.000 0.212 94 P C 1.014 178.302 177.300 -0.019 0.000 1.128 94 P CA 1.427 64.514 63.100 -0.021 0.000 0.961 94 P CB 0.225 31.919 31.700 -0.010 0.000 0.782 95 G N -1.445 107.352 108.800 -0.004 0.000 3.949 95 G HA2 0.318 4.278 3.960 0.000 0.000 0.295 95 G HA3 0.318 4.278 3.960 0.000 0.000 0.295 95 G C -0.532 174.377 174.900 0.015 0.000 1.286 95 G CA -0.073 45.031 45.100 0.006 0.000 1.171 95 G HN 0.139 nan 8.290 nan 0.000 0.586 96 V N 0.712 120.621 119.914 -0.009 0.000 2.257 96 V HA 0.312 4.432 4.120 0.000 0.000 0.269 96 V C 0.762 176.823 176.094 -0.056 0.000 1.040 96 V CA -0.641 61.663 62.300 0.007 0.000 0.813 96 V CB 0.752 32.576 31.823 0.002 0.000 1.065 96 V HN 0.445 nan 8.190 nan 0.000 0.457 97 R N 2.465 122.878 120.500 -0.145 0.000 2.393 97 R HA 0.326 4.666 4.340 0.000 0.000 0.244 97 R C -0.735 175.183 176.300 -0.638 0.000 0.920 97 R CA 0.247 56.084 56.100 -0.438 0.000 1.076 97 R CB 0.407 30.307 30.300 -0.666 0.000 1.119 97 R HN 0.623 nan 8.270 nan 0.000 0.524 98 Y N -1.809 118.549 120.300 0.097 0.000 2.644 98 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 98 Y C -0.236 175.798 175.900 0.224 0.000 1.119 98 Y CA -1.307 56.881 58.100 0.147 0.000 1.060 98 Y CB 1.199 39.711 38.460 0.086 0.000 1.294 98 Y HN -0.125 nan 8.280 nan 0.000 0.472 99 H N 0.080 119.309 119.070 0.264 0.000 2.747 99 H HA 0.587 5.143 4.556 0.000 0.000 0.371 99 H C -1.087 174.350 175.328 0.181 0.000 1.161 99 H CA -0.786 55.395 56.048 0.222 0.000 1.167 99 H CB 1.686 31.561 29.762 0.189 0.000 1.732 99 H HN 0.475 nan 8.280 nan 0.000 0.544 100 I N 2.371 123.073 120.570 0.220 0.000 2.342 100 I HA 0.106 4.276 4.170 0.000 0.000 0.291 100 I C -0.173 176.037 176.117 0.154 0.000 1.010 100 I CA -0.776 60.616 61.300 0.154 0.000 1.308 100 I CB 1.136 39.184 38.000 0.079 0.000 1.400 100 I HN 0.225 nan 8.210 nan 0.000 0.488 101 V N 7.568 127.558 119.914 0.126 0.000 2.409 101 V HA 0.074 4.194 4.120 0.000 0.000 0.270 101 V C 0.801 176.907 176.094 0.020 0.000 1.019 101 V CA -0.359 61.977 62.300 0.060 0.000 1.066 101 V CB -0.467 31.336 31.823 -0.033 0.000 1.021 101 V HN 0.574 nan 8.190 nan 0.000 0.476 102 R N 3.445 123.974 120.500 0.048 0.000 2.643 102 R HA 0.303 4.643 4.340 0.000 0.000 0.270 102 R C 1.348 177.655 176.300 0.012 0.000 1.061 102 R CA 0.650 56.787 56.100 0.061 0.000 1.107 102 R CB 0.227 30.613 30.300 0.142 0.000 0.999 102 R HN 1.113 nan 8.270 nan 0.000 0.460 103 G N 0.341 109.150 108.800 0.016 0.000 2.160 103 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 103 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 103 G C -0.351 174.507 174.900 -0.069 0.000 1.022 103 G CA 0.291 45.384 45.100 -0.012 0.000 0.741 103 G HN 0.395 nan 8.290 nan 0.000 0.508 104 V N -0.776 119.082 119.914 -0.093 0.000 2.962 104 V HA 0.736 4.856 4.120 0.000 0.000 0.313 104 V C 1.064 177.098 176.094 -0.101 0.000 1.099 104 V CA -0.736 61.428 62.300 -0.226 0.000 0.971 104 V CB 1.425 33.003 31.823 -0.408 0.000 1.028 104 V HN 0.537 nan 8.190 nan 0.000 0.430 105 Y N 0.294 120.581 120.300 -0.021 0.000 1.971 105 Y HA -0.406 4.144 4.550 0.000 0.000 0.278 105 Y C 1.630 177.530 175.900 -0.000 0.000 0.825 105 Y CA 1.098 59.192 58.100 -0.010 0.000 1.536 105 Y CB -0.700 37.756 38.460 -0.006 0.000 0.814 105 Y HN 0.649 nan 8.280 nan 0.000 0.769 106 D N 0.876 121.406 120.400 0.218 0.000 2.371 106 D HA 0.103 4.743 4.640 0.000 0.000 0.221 106 D C 0.384 176.737 176.300 0.087 0.000 0.986 106 D CA 1.085 55.152 54.000 0.112 0.000 0.899 106 D CB -0.390 40.462 40.800 0.085 0.000 0.902 106 D HN 0.467 nan 8.370 nan 0.000 0.530 107 A N 0.980 123.858 122.820 0.096 0.000 2.457 107 A HA 0.503 4.823 4.320 0.000 0.000 0.298 107 A C 0.674 178.291 177.584 0.054 0.000 1.288 107 A CA -0.343 51.739 52.037 0.074 0.000 0.956 107 A CB -0.119 18.923 19.000 0.070 0.000 1.135 107 A HN 0.133 nan 8.150 nan 0.000 0.535 108 A N 2.810 125.660 122.820 0.050 0.000 2.466 108 A HA 0.519 4.839 4.320 0.000 0.000 0.238 108 A C 1.115 178.729 177.584 0.049 0.000 1.074 108 A CA 0.373 52.433 52.037 0.039 0.000 0.774 108 A CB -0.115 18.901 19.000 0.027 0.000 1.015 108 A HN 1.466 nan 8.150 nan 0.000 0.498 109 G N -0.867 107.959 108.800 0.042 0.000 2.611 109 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 109 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 109 G C -0.348 174.591 174.900 0.065 0.000 1.305 109 G CA -0.348 44.788 45.100 0.060 0.000 1.010 109 G HN 0.883 nan 8.290 nan 0.000 0.509 110 V N 0.981 120.944 119.914 0.083 0.000 2.407 110 V HA 0.260 4.380 4.120 0.000 0.000 0.278 110 V C 0.613 176.719 176.094 0.020 0.000 1.037 110 V CA -0.816 61.508 62.300 0.039 0.000 0.900 110 V CB 1.302 33.124 31.823 -0.002 0.000 0.983 110 V HN 0.661 nan 8.190 nan 0.000 0.459 111 K N 3.747 124.150 120.400 0.005 0.000 2.350 111 K HA 0.086 4.406 4.320 0.000 0.000 0.279 111 K C 0.057 176.653 176.600 -0.006 0.000 1.027 111 K CA 0.073 56.361 56.287 0.002 0.000 0.969 111 K CB 0.353 32.853 32.500 -0.001 0.000 0.954 111 K HN 0.836 nan 8.250 nan 0.000 0.474 112 D N 0.844 121.244 120.400 -0.000 0.000 3.041 112 D HA -0.183 4.457 4.640 0.000 0.000 0.220 112 D C -0.286 176.010 176.300 -0.006 0.000 1.157 112 D CA 0.863 54.861 54.000 -0.003 0.000 0.876 112 D CB -0.742 40.052 40.800 -0.009 0.000 1.107 112 D HN 0.525 nan 8.370 nan 0.000 0.422 113 R N 1.011 121.511 120.500 0.001 0.000 2.357 113 R HA 0.323 4.663 4.340 0.000 0.000 0.296 113 R C 1.248 177.566 176.300 0.030 0.000 1.052 113 R CA 0.054 56.157 56.100 0.005 0.000 0.988 113 R CB 0.707 31.021 30.300 0.024 0.000 1.025 113 R HN -0.123 nan 8.270 nan 0.000 0.469 114 K N 2.594 123.014 120.400 0.032 0.000 2.511 114 K HA 0.156 4.476 4.320 0.000 0.000 0.206 114 K C 0.511 177.137 176.600 0.044 0.000 1.333 114 K CA -0.218 56.089 56.287 0.034 0.000 0.957 114 K CB 0.411 32.924 32.500 0.021 0.000 1.172 114 K HN 0.369 nan 8.250 nan 0.000 0.547 115 K N 1.799 122.231 120.400 0.054 0.000 2.260 115 K HA 0.127 4.447 4.320 0.000 0.000 0.191 115 K C 0.869 177.520 176.600 0.084 0.000 1.076 115 K CA 0.531 56.854 56.287 0.060 0.000 1.077 115 K CB -0.605 31.931 32.500 0.059 0.000 1.423 115 K HN -0.166 nan 8.250 nan 0.000 0.462 116 S N 2.902 118.677 115.700 0.125 0.000 4.120 116 S HA 0.124 4.594 4.470 0.000 0.000 0.215 116 S C 1.094 175.796 174.600 0.171 0.000 1.347 116 S CA -0.063 58.211 58.200 0.124 0.000 0.889 116 S CB -0.286 62.991 63.200 0.128 0.000 1.585 116 S HN 0.208 nan 8.310 nan 0.000 0.447 117 R N 0.856 121.429 120.500 0.122 0.000 2.153 117 R HA 0.007 4.347 4.340 0.000 0.000 0.218 117 R C 2.373 178.697 176.300 0.040 0.000 1.072 117 R CA 0.695 56.874 56.100 0.131 0.000 0.990 117 R CB -0.378 29.973 30.300 0.085 0.000 0.889 117 R HN 0.470 nan 8.270 nan 0.000 0.452 118 S N 0.967 116.663 115.700 -0.006 0.000 2.441 118 S HA -0.123 4.347 4.470 0.000 0.000 0.242 118 S C 0.298 174.831 174.600 -0.111 0.000 1.018 118 S CA 1.269 59.441 58.200 -0.046 0.000 0.988 118 S CB 0.030 63.205 63.200 -0.041 0.000 0.778 118 S HN 0.238 nan 8.310 nan 0.000 0.498 119 K N -0.747 119.517 120.400 -0.226 0.000 2.207 119 K HA 0.448 4.768 4.320 0.000 0.000 0.255 119 K C -0.522 175.710 176.600 -0.612 0.000 0.941 119 K CA -0.690 55.304 56.287 -0.489 0.000 0.825 119 K CB 1.127 33.198 32.500 -0.715 0.000 1.119 119 K HN 0.316 nan 8.250 nan 0.000 0.430 120 Y N 0.218 120.534 120.300 0.026 0.000 4.911 120 Y HA -0.329 4.221 4.550 0.000 0.000 0.278 120 Y C 1.123 177.027 175.900 0.008 0.000 0.869 120 Y CA 0.235 58.349 58.100 0.023 0.000 1.736 120 Y CB -1.918 36.557 38.460 0.025 0.000 1.151 120 Y HN 1.099 nan 8.280 nan 0.000 0.489 121 G N 0.264 109.099 108.800 0.057 0.000 5.306 121 G HA2 -0.450 3.510 3.960 0.000 0.000 0.318 121 G HA3 -0.450 3.510 3.960 0.000 0.000 0.318 121 G C 0.376 175.302 174.900 0.043 0.000 1.413 121 G CA 1.444 46.562 45.100 0.030 0.000 0.981 121 G HN 1.721 nan 8.290 nan 0.000 0.788 122 T N 2.521 117.113 114.554 0.063 0.000 1.844 122 T HA -0.051 4.299 4.350 0.000 0.000 0.463 122 T C 0.462 175.183 174.700 0.035 0.000 1.016 122 T CA 2.010 64.141 62.100 0.052 0.000 2.442 122 T CB -0.662 68.249 68.868 0.072 0.000 1.384 122 T HN 0.855 nan 8.240 nan 0.000 0.391 123 K N 3.148 123.560 120.400 0.021 0.000 2.154 123 K HA 0.276 4.596 4.320 0.000 0.000 0.264 123 K C 0.497 177.106 176.600 0.015 0.000 1.008 123 K CA -1.052 55.243 56.287 0.013 0.000 0.937 123 K CB 0.531 33.035 32.500 0.006 0.000 1.002 123 K HN 0.615 nan 8.250 nan 0.000 0.469 124 K N 4.087 124.495 120.400 0.012 0.000 2.405 124 K HA -0.010 4.310 4.320 0.000 0.000 0.276 124 K C -2.125 174.481 176.600 0.010 0.000 1.099 124 K CA -0.800 55.494 56.287 0.012 0.000 1.120 124 K CB -0.135 32.370 32.500 0.009 0.000 0.877 124 K HN 0.301 nan 8.250 nan 0.000 0.472 125 P HA 0.115 nan 4.420 nan 0.000 0.276 125 P C -1.051 176.254 177.300 0.007 0.000 1.230 125 P CA -0.488 62.617 63.100 0.009 0.000 0.776 125 P CB 0.995 32.701 31.700 0.010 0.000 0.888 126 K N 2.286 122.689 120.400 0.006 0.000 2.339 126 K HA 0.055 4.375 4.320 0.000 0.000 0.286 126 K C 0.874 177.476 176.600 0.005 0.000 1.050 126 K CA 0.216 56.506 56.287 0.005 0.000 0.956 126 K CB 0.086 32.588 32.500 0.004 0.000 0.990 126 K HN 0.335 nan 8.250 nan 0.000 0.475 127 E N 3.150 123.352 120.200 0.005 0.000 2.510 127 E HA -0.031 4.319 4.350 0.000 0.000 0.202 127 E C 0.295 176.897 176.600 0.003 0.000 1.072 127 E CA 0.495 56.897 56.400 0.004 0.000 0.883 127 E CB -0.172 29.531 29.700 0.004 0.000 0.818 127 E HN 0.782 nan 8.360 nan 0.000 0.548 128 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 52.038 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