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 2xuy_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -1.147 113.406 114.554 -0.001 0.000 2.906 6 T HA 0.113 4.463 4.350 0.000 0.000 0.320 6 T C 1.336 176.035 174.700 -0.001 0.000 1.088 6 T CA -0.205 61.894 62.100 -0.001 0.000 1.120 6 T CB 0.598 69.465 68.868 -0.001 0.000 1.000 6 T HN 0.339 nan 8.240 nan 0.000 0.550 7 I N 1.926 122.495 120.570 -0.001 0.000 2.194 7 I HA -0.206 3.964 4.170 0.000 0.000 0.246 7 I C 2.659 178.776 176.117 -0.001 0.000 1.093 7 I CA 1.524 62.823 61.300 -0.001 0.000 1.355 7 I CB -0.511 37.488 38.000 -0.001 0.000 1.046 7 I HN 0.855 nan 8.210 nan 0.000 0.413 8 N N 0.218 118.918 118.700 -0.001 0.000 2.205 8 N HA -0.245 4.495 4.740 0.000 0.000 0.186 8 N C 1.785 177.295 175.510 -0.001 0.000 1.015 8 N CA 1.654 54.703 53.050 -0.001 0.000 0.862 8 N CB -0.009 38.478 38.487 -0.000 0.000 0.986 8 N HN 0.569 nan 8.380 nan 0.000 0.429 9 Q N 0.202 120.002 119.800 -0.001 0.000 2.016 9 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 9 Q C 2.412 178.412 176.000 -0.001 0.000 0.978 9 Q CA 1.155 56.958 55.803 -0.001 0.000 0.833 9 Q CB -0.154 28.584 28.738 -0.001 0.000 0.895 9 Q HN 0.366 nan 8.270 nan 0.000 0.427 10 L N 0.469 121.692 121.223 -0.001 0.000 2.127 10 L HA -0.194 4.146 4.340 0.000 0.000 0.211 10 L C 2.378 179.247 176.870 -0.001 0.000 1.089 10 L CA 0.657 55.496 54.840 -0.001 0.000 0.757 10 L CB -0.614 41.445 42.059 -0.001 0.000 0.899 10 L HN 0.094 nan 8.230 nan 0.000 0.434 11 V N -0.269 119.645 119.914 -0.001 0.000 2.287 11 V HA -0.295 3.825 4.120 0.000 0.000 0.248 11 V C 2.577 178.671 176.094 -0.000 0.000 1.053 11 V CA 1.875 64.175 62.300 -0.001 0.000 1.027 11 V CB -0.778 31.045 31.823 -0.000 0.000 0.646 11 V HN 0.437 nan 8.190 nan 0.000 0.447 12 R N -0.075 120.424 120.500 -0.000 0.000 2.075 12 R HA -0.101 4.239 4.340 0.000 0.000 0.232 12 R C 2.239 178.539 176.300 -0.000 0.000 1.126 12 R CA 1.366 57.466 56.100 -0.000 0.000 0.963 12 R CB -0.175 30.124 30.300 -0.000 0.000 0.858 12 R HN 0.420 nan 8.270 nan 0.000 0.435 13 K N -1.200 119.200 120.400 -0.000 0.000 2.274 13 K HA 0.248 4.568 4.320 0.000 0.000 0.219 13 K C 0.407 177.007 176.600 -0.000 0.000 1.058 13 K CA 0.873 57.160 56.287 -0.000 0.000 0.920 13 K CB 0.525 33.024 32.500 -0.000 0.000 1.124 13 K HN 0.289 nan 8.250 nan 0.000 0.464 14 G N 0.403 109.203 108.800 -0.001 0.000 2.592 14 G HA2 -0.108 3.852 3.960 0.000 0.000 0.684 14 G HA3 -0.108 3.852 3.960 0.000 0.000 0.684 14 G C -1.439 173.461 174.900 -0.001 0.000 1.291 14 G CA -0.933 44.167 45.100 -0.001 0.000 0.891 14 G HN 0.029 nan 8.290 nan 0.000 0.544 15 R N 0.561 121.060 120.500 -0.001 0.000 2.349 15 R HA 0.375 4.715 4.340 0.000 0.000 0.299 15 R C 0.406 176.705 176.300 -0.001 0.000 1.027 15 R CA -0.597 55.503 56.100 -0.001 0.000 0.958 15 R CB 1.066 31.365 30.300 -0.002 0.000 1.047 15 R HN 0.691 nan 8.270 nan 0.000 0.468 16 E N 2.870 123.070 120.200 -0.001 0.000 2.166 16 E HA -0.014 4.336 4.350 0.000 0.000 0.279 16 E C -0.070 176.530 176.600 -0.001 0.000 1.095 16 E CA -0.155 56.244 56.400 -0.001 0.000 0.888 16 E CB 0.696 30.396 29.700 -0.001 0.000 1.041 16 E HN 0.049 nan 8.360 nan 0.000 0.414 17 K N 2.713 123.112 120.400 -0.001 0.000 2.518 17 K HA -0.051 4.269 4.320 0.000 0.000 0.276 17 K C 1.146 177.745 176.600 -0.002 0.000 0.974 17 K CA 0.107 56.393 56.287 -0.002 0.000 0.986 17 K CB 0.859 33.358 32.500 -0.001 0.000 0.901 17 K HN 0.394 nan 8.250 nan 0.000 0.497 18 V N 2.045 121.958 119.914 -0.002 0.000 2.259 18 V HA -0.105 4.015 4.120 0.000 0.000 0.229 18 V C 0.720 176.813 176.094 -0.002 0.000 1.012 18 V CA 1.249 63.547 62.300 -0.003 0.000 0.995 18 V CB -0.910 30.911 31.823 -0.004 0.000 0.645 18 V HN 1.120 nan 8.190 nan 0.000 0.468 19 R N 0.561 121.060 120.500 -0.002 0.000 1.063 19 R HA -0.074 4.266 4.340 0.000 0.000 0.428 19 R C -0.867 175.432 176.300 -0.001 0.000 1.336 19 R CA 0.459 56.558 56.100 -0.001 0.000 0.920 19 R CB -0.586 29.714 30.300 0.000 0.000 2.969 19 R HN 0.986 nan 8.270 nan 0.000 0.513 20 K N 4.772 125.170 120.400 -0.002 0.000 2.221 20 K HA 0.421 4.741 4.320 0.000 0.000 0.258 20 K C -0.774 175.827 176.600 0.001 0.000 0.944 20 K CA -0.819 55.466 56.287 -0.003 0.000 0.823 20 K CB 1.602 34.098 32.500 -0.007 0.000 1.113 20 K HN 0.501 nan 8.250 nan 0.000 0.431 21 K N 0.955 121.357 120.400 0.004 0.000 2.326 21 K HA 0.059 4.379 4.320 0.000 0.000 0.275 21 K C 0.098 176.703 176.600 0.008 0.000 1.018 21 K CA -0.233 56.060 56.287 0.011 0.000 0.962 21 K CB 0.758 33.266 32.500 0.013 0.000 0.953 21 K HN 0.610 nan 8.250 nan 0.000 0.475 22 S N 2.234 117.943 115.700 0.015 0.000 2.429 22 S HA 0.007 4.477 4.470 0.000 0.000 0.292 22 S C 0.968 175.575 174.600 0.011 0.000 1.183 22 S CA -0.257 57.948 58.200 0.009 0.000 1.088 22 S CB 0.086 63.297 63.200 0.018 0.000 1.018 22 S HN 0.567 nan 8.310 nan 0.000 0.511 23 K N 3.466 123.859 120.400 -0.011 0.000 2.520 23 K HA 0.006 4.326 4.320 0.000 0.000 0.197 23 K C -0.359 176.213 176.600 -0.047 0.000 1.043 23 K CA 0.691 56.963 56.287 -0.025 0.000 0.944 23 K CB 0.105 32.578 32.500 -0.046 0.000 0.770 23 K HN 0.486 nan 8.250 nan 0.000 0.480 24 V N 2.075 121.970 119.914 -0.032 0.000 2.577 24 V HA 0.167 4.287 4.120 0.000 0.000 0.294 24 V C -2.553 173.592 176.094 0.085 0.000 1.052 24 V CA -1.213 61.074 62.300 -0.022 0.000 0.891 24 V CB 1.924 33.636 31.823 -0.186 0.000 1.017 24 V HN 0.084 nan 8.190 nan 0.000 0.436 25 P HA 0.288 nan 4.420 nan 0.000 0.209 25 P C 0.403 177.698 177.300 -0.009 0.000 1.843 25 P CA -0.176 62.986 63.100 0.103 0.000 0.985 25 P CB 0.961 32.792 31.700 0.218 0.000 1.904 26 A N 2.721 125.588 122.820 0.079 0.000 2.268 26 A HA 0.156 4.476 4.320 0.000 0.000 0.221 26 A C 0.840 178.361 177.584 -0.106 0.000 1.287 26 A CA -0.001 52.059 52.037 0.038 0.000 0.902 26 A CB -0.694 18.395 19.000 0.148 0.000 0.877 26 A HN 0.368 nan 8.150 nan 0.000 0.487 27 L N -2.154 118.947 121.223 -0.203 0.000 0.608 27 L HA -0.254 4.086 4.340 0.000 0.000 0.356 27 L C 0.898 177.711 176.870 -0.095 0.000 1.037 27 L CA 1.660 56.377 54.840 -0.205 0.000 1.223 27 L CB -0.710 41.178 42.059 -0.285 0.000 0.050 27 L HN 0.792 nan 8.230 nan 0.000 0.097 28 K N -0.237 120.120 120.400 -0.071 0.000 2.945 28 K HA -0.267 4.053 4.320 0.000 0.000 0.248 28 K C 0.997 177.576 176.600 -0.035 0.000 0.911 28 K CA 1.111 57.375 56.287 -0.040 0.000 0.672 28 K CB -1.948 30.534 32.500 -0.029 0.000 1.291 28 K HN 1.218 nan 8.250 nan 0.000 0.483 29 G N 0.341 109.117 108.800 -0.041 0.000 2.451 29 G HA2 -0.233 3.727 3.960 0.000 0.000 0.296 29 G HA3 -0.233 3.727 3.960 0.000 0.000 0.296 29 G C 0.251 175.121 174.900 -0.050 0.000 0.922 29 G CA 0.518 45.593 45.100 -0.043 0.000 1.074 29 G HN 0.765 nan 8.290 nan 0.000 0.509 30 A N 0.090 122.883 122.820 -0.044 0.000 2.328 30 A HA 0.728 5.048 4.320 0.000 0.000 0.284 30 A C -0.152 177.379 177.584 -0.089 0.000 1.160 30 A CA -0.959 51.056 52.037 -0.037 0.000 0.818 30 A CB 0.890 19.890 19.000 0.000 0.000 1.087 30 A HN 0.162 nan 8.150 nan 0.000 0.504 31 P HA -0.058 nan 4.420 nan 0.000 0.217 31 P C -0.392 176.460 177.300 -0.746 0.000 1.148 31 P CA 1.492 64.311 63.100 -0.469 0.000 0.828 31 P CB 0.003 31.424 31.700 -0.465 0.000 0.783 32 F N -3.732 116.222 119.950 0.007 0.000 2.745 32 F HA 0.643 5.170 4.527 -0.000 0.000 0.316 32 F C 0.025 175.834 175.800 0.014 0.000 1.155 32 F CA -1.124 56.882 58.000 0.011 0.000 0.937 32 F CB 1.146 40.140 39.000 -0.011 0.000 1.361 32 F HN -0.559 nan 8.300 nan 0.000 0.472 33 R N 0.989 121.639 120.500 0.250 0.000 2.584 33 R HA 0.469 4.809 4.340 0.000 0.000 0.276 33 R C -1.629 174.740 176.300 0.114 0.000 1.046 33 R CA -0.786 55.395 56.100 0.135 0.000 0.906 33 R CB 1.956 32.298 30.300 0.070 0.000 1.215 33 R HN 0.744 nan 8.270 nan 0.000 0.449 34 R N 1.631 122.205 120.500 0.124 0.000 2.404 34 R HA 0.760 5.100 4.340 0.000 0.000 0.291 34 R C -0.691 175.674 176.300 0.108 0.000 1.025 34 R CA -0.116 56.091 56.100 0.179 0.000 0.991 34 R CB 1.256 31.701 30.300 0.241 0.000 1.053 34 R HN 0.824 nan 8.270 nan 0.000 0.479 35 G N 1.295 110.163 108.800 0.113 0.000 2.649 35 G HA2 0.431 4.391 3.960 0.000 0.000 0.290 35 G HA3 0.431 4.391 3.960 0.000 0.000 0.290 35 G C -1.653 173.282 174.900 0.058 0.000 1.426 35 G CA -0.576 44.559 45.100 0.060 0.000 0.794 35 G HN 0.459 nan 8.290 nan 0.000 0.483 36 V N -0.429 119.498 119.914 0.022 0.000 2.713 36 V HA 0.445 4.565 4.120 0.000 0.000 0.307 36 V C 0.695 176.776 176.094 -0.022 0.000 1.052 36 V CA -0.683 61.618 62.300 0.002 0.000 0.967 36 V CB 1.444 33.255 31.823 -0.020 0.000 1.019 36 V HN 0.993 nan 8.190 nan 0.000 0.459 37 C N 1.478 120.756 119.300 -0.037 0.000 2.757 37 C HA 0.484 4.944 4.460 0.000 0.000 0.303 37 C C 1.769 176.696 174.990 -0.104 0.000 1.745 37 C CA 0.926 59.914 59.018 -0.049 0.000 2.052 37 C CB 1.156 28.881 27.740 -0.024 0.000 1.970 37 C HN 1.134 nan 8.230 nan 0.000 0.586 38 T N -2.250 112.253 114.554 -0.084 0.000 3.414 38 T HA 0.113 4.463 4.350 0.000 0.000 0.271 38 T C -0.803 173.868 174.700 -0.048 0.000 0.866 38 T CA 0.375 62.414 62.100 -0.102 0.000 0.784 38 T CB -0.357 68.462 68.868 -0.083 0.000 1.231 38 T HN 0.492 nan 8.240 nan 0.000 0.797 39 V N 1.561 121.464 119.914 -0.018 0.000 2.969 39 V HA 0.742 4.862 4.120 0.000 0.000 0.304 39 V C -1.174 174.934 176.094 0.024 0.000 1.192 39 V CA -0.705 61.598 62.300 0.005 0.000 0.962 39 V CB 2.331 34.157 31.823 0.005 0.000 1.045 39 V HN 0.141 nan 8.190 nan 0.000 0.428 40 V N 3.994 123.931 119.914 0.038 0.000 2.763 40 V HA 0.404 4.524 4.120 0.000 0.000 0.257 40 V C 0.041 176.165 176.094 0.050 0.000 0.906 40 V CA -0.394 61.941 62.300 0.058 0.000 0.894 40 V CB 1.036 32.921 31.823 0.104 0.000 1.052 40 V HN 0.894 nan 8.190 nan 0.000 0.491 41 R N 1.145 121.664 120.500 0.032 0.000 2.601 41 R HA 0.744 5.084 4.340 0.000 0.000 0.220 41 R C -0.364 175.944 176.300 0.013 0.000 1.329 41 R CA -0.144 55.971 56.100 0.024 0.000 1.043 41 R CB 1.724 32.036 30.300 0.021 0.000 1.807 41 R HN 0.483 nan 8.270 nan 0.000 0.537 42 T N 1.237 115.799 114.554 0.014 0.000 3.186 42 T HA 0.339 4.689 4.350 0.000 0.000 0.320 42 T C -0.931 173.778 174.700 0.017 0.000 0.955 42 T CA -0.671 61.438 62.100 0.013 0.000 1.030 42 T CB 0.415 69.286 68.868 0.005 0.000 1.013 42 T HN 0.424 nan 8.240 nan 0.000 0.454 43 V N 3.235 123.161 119.914 0.020 0.000 2.973 43 V HA 0.915 5.035 4.120 0.000 0.000 0.314 43 V C 0.329 176.426 176.094 0.005 0.000 1.066 43 V CA -0.656 61.650 62.300 0.010 0.000 1.021 43 V CB 1.374 33.201 31.823 0.007 0.000 1.076 43 V HN 0.934 nan 8.190 nan 0.000 0.462 44 T N 1.416 115.970 114.554 -0.000 0.000 2.771 44 T HA 0.562 4.912 4.350 0.000 0.000 0.291 44 T C -2.334 172.358 174.700 -0.013 0.000 0.954 44 T CA -1.399 60.699 62.100 -0.003 0.000 1.045 44 T CB 0.534 69.401 68.868 -0.001 0.000 0.917 44 T HN 0.796 nan 8.240 nan 0.000 0.484 45 P HA -0.003 nan 4.420 nan 0.000 0.272 45 P C 0.855 178.140 177.300 -0.024 0.000 1.210 45 P CA -0.295 62.788 63.100 -0.028 0.000 0.789 45 P CB 0.678 32.364 31.700 -0.023 0.000 0.849 46 K N 1.058 121.440 120.400 -0.030 0.000 2.028 46 K HA -0.071 4.250 4.320 0.000 0.000 0.211 46 K C 1.615 178.206 176.600 -0.016 0.000 1.034 46 K CA 0.843 57.116 56.287 -0.023 0.000 0.999 46 K CB -0.223 32.261 32.500 -0.027 0.000 1.060 46 K HN 0.224 nan 8.250 nan 0.000 0.451 47 K N -0.082 120.309 120.400 -0.015 0.000 2.311 47 K HA 0.049 4.369 4.320 0.000 0.000 0.206 47 K C -1.059 175.536 176.600 -0.009 0.000 1.056 47 K CA 0.618 56.898 56.287 -0.011 0.000 1.051 47 K CB -0.976 31.518 32.500 -0.010 0.000 1.299 47 K HN 0.255 nan 8.250 nan 0.000 0.461 48 P HA -0.076 nan 4.420 nan 0.000 0.228 48 P C -0.678 176.618 177.300 -0.006 0.000 1.151 48 P CA 0.922 64.019 63.100 -0.006 0.000 0.770 48 P CB -0.143 31.553 31.700 -0.006 0.000 0.786 49 N N -0.211 118.483 118.700 -0.009 0.000 2.487 49 N HA 0.330 5.070 4.740 0.000 0.000 0.292 49 N C -0.670 174.836 175.510 -0.007 0.000 1.108 49 N CA -0.451 52.594 53.050 -0.008 0.000 0.956 49 N CB 1.031 39.509 38.487 -0.013 0.000 1.176 49 N HN -0.143 nan 8.380 nan 0.000 0.484 50 S N 0.724 116.423 115.700 -0.003 0.000 2.594 50 S HA 0.834 5.304 4.470 0.000 0.000 0.296 50 S C -1.065 173.537 174.600 0.003 0.000 1.124 50 S CA -0.226 57.973 58.200 -0.000 0.000 1.011 50 S CB 0.895 64.096 63.200 0.001 0.000 1.016 50 S HN 0.786 nan 8.310 nan 0.000 0.485 51 A N 3.785 126.607 122.820 0.004 0.000 3.168 51 A HA 0.596 4.916 4.320 0.000 0.000 0.286 51 A C -2.269 175.322 177.584 0.012 0.000 1.026 51 A CA -0.680 51.363 52.037 0.011 0.000 0.563 51 A CB 0.230 19.239 19.000 0.016 0.000 1.586 51 A HN 0.797 nan 8.150 nan 0.000 0.741 52 L N 0.732 121.968 121.223 0.021 0.000 2.490 52 L HA 0.427 4.767 4.340 0.000 0.000 0.256 52 L C -0.482 176.413 176.870 0.041 0.000 1.089 52 L CA -0.648 54.206 54.840 0.022 0.000 0.916 52 L CB 1.319 43.389 42.059 0.018 0.000 1.188 52 L HN 0.613 nan 8.230 nan 0.000 0.476 53 R N 1.282 121.813 120.500 0.051 0.000 2.543 53 R HA 0.267 4.607 4.340 0.000 0.000 0.277 53 R C -0.310 176.078 176.300 0.147 0.000 1.074 53 R CA -0.231 55.946 56.100 0.129 0.000 1.076 53 R CB 0.424 30.745 30.300 0.034 0.000 0.993 53 R HN 0.133 nan 8.270 nan 0.000 0.459 54 K N 2.017 122.549 120.400 0.220 0.000 2.268 54 K HA 0.250 4.570 4.320 0.000 0.000 0.276 54 K C -0.475 176.174 176.600 0.082 0.000 1.080 54 K CA -0.370 55.927 56.287 0.018 0.000 0.910 54 K CB 0.755 33.120 32.500 -0.225 0.000 1.163 54 K HN 0.439 nan 8.250 nan 0.000 0.465 55 V N -0.436 119.521 119.914 0.072 0.000 3.302 55 V HA 0.980 5.100 4.120 0.000 0.000 0.304 55 V C -0.331 175.781 176.094 0.030 0.000 1.209 55 V CA -1.304 61.050 62.300 0.090 0.000 1.032 55 V CB 1.615 33.492 31.823 0.090 0.000 1.219 55 V HN 0.601 nan 8.190 nan 0.000 0.469 56 A N -0.035 122.811 122.820 0.044 0.000 2.582 56 A HA 0.607 4.927 4.320 0.000 0.000 0.297 56 A C -0.903 176.697 177.584 0.028 0.000 1.059 56 A CA -0.738 51.321 52.037 0.036 0.000 0.705 56 A CB 1.371 20.397 19.000 0.043 0.000 1.279 56 A HN 0.764 nan 8.150 nan 0.000 0.404 57 K N 0.752 121.161 120.400 0.014 0.000 2.144 57 K HA 0.689 5.009 4.320 0.000 0.000 0.270 57 K C -0.982 175.612 176.600 -0.010 0.000 1.005 57 K CA -0.316 55.971 56.287 0.000 0.000 0.932 57 K CB 1.533 34.029 32.500 -0.007 0.000 1.021 57 K HN 0.493 nan 8.250 nan 0.000 0.462 58 V N 2.533 122.434 119.914 -0.022 0.000 2.925 58 V HA 0.336 4.456 4.120 0.000 0.000 0.311 58 V C -0.974 175.103 176.094 -0.029 0.000 1.104 58 V CA -0.975 61.309 62.300 -0.026 0.000 0.954 58 V CB 2.054 33.860 31.823 -0.029 0.000 1.022 58 V HN 0.663 nan 8.190 nan 0.000 0.427 59 R N 4.169 124.657 120.500 -0.021 0.000 2.246 59 R HA 0.571 4.911 4.340 0.000 0.000 0.332 59 R C -1.263 175.038 176.300 0.003 0.000 0.974 59 R CA -0.381 55.714 56.100 -0.009 0.000 0.837 59 R CB 0.414 30.703 30.300 -0.018 0.000 1.145 59 R HN 0.524 nan 8.270 nan 0.000 0.467 60 L N 3.746 124.976 121.223 0.012 0.000 2.399 60 L HA 0.279 4.619 4.340 0.000 0.000 0.266 60 L C 1.670 178.552 176.870 0.021 0.000 1.114 60 L CA 0.105 54.951 54.840 0.009 0.000 0.804 60 L CB 1.270 43.318 42.059 -0.019 0.000 1.146 60 L HN 0.949 nan 8.230 nan 0.000 0.451 61 T N -2.664 111.901 114.554 0.018 0.000 2.962 61 T HA -0.112 4.238 4.350 0.000 0.000 0.270 61 T C 1.353 176.062 174.700 0.015 0.000 1.088 61 T CA 1.051 63.163 62.100 0.020 0.000 1.127 61 T CB -0.205 68.677 68.868 0.024 0.000 0.883 61 T HN 0.620 nan 8.240 nan 0.000 0.493 62 S N 0.374 116.069 115.700 -0.008 0.000 2.720 62 S HA 0.423 4.893 4.470 0.000 0.000 0.222 62 S C 1.921 176.554 174.600 0.054 0.000 0.958 62 S CA 0.174 58.351 58.200 -0.038 0.000 0.943 62 S CB -0.924 62.177 63.200 -0.166 0.000 0.779 62 S HN 1.165 nan 8.310 nan 0.000 0.526 63 G N -0.077 108.790 108.800 0.112 0.000 2.234 63 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 63 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 63 G C -0.003 175.076 174.900 0.298 0.000 0.987 63 G CA 0.428 45.638 45.100 0.183 0.000 0.625 63 G HN 0.524 nan 8.290 nan 0.000 0.532 64 Y N 0.408 120.692 120.300 -0.026 0.000 2.260 64 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 64 Y C 1.033 176.899 175.900 -0.057 0.000 1.317 64 Y CA -0.950 57.125 58.100 -0.041 0.000 1.514 64 Y CB 0.645 39.071 38.460 -0.057 0.000 1.382 64 Y HN 0.220 nan 8.280 nan 0.000 0.581 65 E N 1.297 121.546 120.200 0.081 0.000 2.923 65 E HA 0.463 4.813 4.350 0.000 0.000 0.266 65 E C -1.714 174.875 176.600 -0.019 0.000 1.157 65 E CA -0.330 56.077 56.400 0.012 0.000 0.795 65 E CB 0.396 30.091 29.700 -0.008 0.000 1.454 65 E HN 0.473 nan 8.360 nan 0.000 0.386 66 V N 0.318 120.192 119.914 -0.067 0.000 3.134 66 V HA 0.666 4.786 4.120 0.000 0.000 0.313 66 V C 0.424 176.477 176.094 -0.068 0.000 1.069 66 V CA -0.557 61.682 62.300 -0.101 0.000 1.048 66 V CB 1.288 32.918 31.823 -0.322 0.000 1.119 66 V HN 0.507 nan 8.190 nan 0.000 0.461 67 T N -0.339 114.211 114.554 -0.007 0.000 2.867 67 T HA 0.873 5.223 4.350 0.000 0.000 0.282 67 T C -0.159 174.590 174.700 0.082 0.000 1.000 67 T CA -0.001 62.118 62.100 0.032 0.000 1.042 67 T CB 1.408 70.306 68.868 0.050 0.000 0.973 67 T HN 1.582 nan 8.240 nan 0.000 0.465 68 A N 1.612 124.484 122.820 0.086 0.000 2.486 68 A HA 0.757 5.077 4.320 0.000 0.000 0.289 68 A C -1.755 175.913 177.584 0.140 0.000 1.176 68 A CA -0.978 51.143 52.037 0.140 0.000 0.757 68 A CB 1.267 20.337 19.000 0.118 0.000 1.337 68 A HN 0.845 nan 8.150 nan 0.000 0.423 69 Y N 0.645 120.893 120.300 -0.086 0.000 2.387 69 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 69 Y C -0.213 175.579 175.900 -0.180 0.000 1.067 69 Y CA -1.507 56.478 58.100 -0.193 0.000 1.114 69 Y CB 1.275 39.495 38.460 -0.400 0.000 1.208 69 Y HN 0.579 nan 8.280 nan 0.000 0.458 70 I N 6.057 126.260 120.570 -0.613 0.000 2.388 70 I HA 0.485 4.655 4.170 0.000 0.000 0.281 70 I C -2.676 172.886 176.117 -0.926 0.000 1.046 70 I CA -2.189 58.774 61.300 -0.561 0.000 1.187 70 I CB 0.633 38.445 38.000 -0.314 0.000 1.351 70 I HN 0.387 nan 8.210 nan 0.000 0.472 71 P HA 0.033 nan 4.420 nan 0.000 0.274 71 P C 0.711 177.861 177.300 -0.250 0.000 1.248 71 P CA 0.802 63.594 63.100 -0.514 0.000 0.827 71 P CB 0.229 31.673 31.700 -0.427 0.000 0.972 72 G N -0.514 108.307 108.800 0.035 0.000 2.901 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.654 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.654 72 G C -0.902 174.045 174.900 0.078 0.000 1.550 72 G CA -0.606 44.631 45.100 0.228 0.000 0.978 72 G HN 0.569 nan 8.290 nan 0.000 0.566 73 E N 0.723 120.976 120.200 0.089 0.000 2.180 73 E HA 0.492 4.842 4.350 0.000 0.000 0.283 73 E C 0.751 177.378 176.600 0.045 0.000 1.061 73 E CA 0.597 57.024 56.400 0.045 0.000 0.861 73 E CB 0.747 30.467 29.700 0.035 0.000 1.056 73 E HN 2.022 nan 8.360 nan 0.000 0.407 74 G N 3.032 111.852 108.800 0.034 0.000 2.879 74 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 74 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 74 G C -0.827 174.158 174.900 0.142 0.000 1.115 74 G CA -0.312 44.832 45.100 0.073 0.000 0.770 74 G HN 0.766 nan 8.290 nan 0.000 0.601 75 H N 0.494 119.554 119.070 -0.016 0.000 2.902 75 H HA 0.700 5.256 4.556 -0.000 0.000 0.297 75 H C -1.066 174.255 175.328 -0.013 0.000 1.406 75 H CA -0.672 55.363 56.048 -0.022 0.000 1.134 75 H CB 1.031 30.764 29.762 -0.049 0.000 1.833 75 H HN 1.164 nan 8.280 nan 0.000 0.527 76 N N 1.780 120.123 118.700 -0.594 0.000 2.576 76 N HA 0.450 5.190 4.740 0.000 0.000 0.269 76 N C -1.427 173.662 175.510 -0.702 0.000 1.058 76 N CA -0.481 52.219 53.050 -0.583 0.000 0.860 76 N CB 1.593 39.944 38.487 -0.225 0.000 1.249 76 N HN 0.545 nan 8.380 nan 0.000 0.525 77 L N 0.510 121.260 121.223 -0.790 0.000 2.545 77 L HA 0.444 4.784 4.340 0.000 0.000 0.258 77 L C -0.818 176.012 176.870 -0.067 0.000 0.942 77 L CA -0.519 54.165 54.840 -0.260 0.000 0.855 77 L CB 2.529 44.569 42.059 -0.033 0.000 1.374 77 L HN 0.472 nan 8.230 nan 0.000 0.411 78 Q N 0.447 120.246 119.800 -0.001 0.000 2.626 78 Q HA 0.269 4.609 4.340 0.000 0.000 0.300 78 Q C -0.020 176.017 176.000 0.062 0.000 0.988 78 Q CA -0.855 54.971 55.803 0.040 0.000 0.761 78 Q CB 2.731 31.489 28.738 0.033 0.000 1.494 78 Q HN 0.644 nan 8.270 nan 0.000 0.439 79 E N 0.199 120.449 120.200 0.084 0.000 2.132 79 E HA -0.249 4.101 4.350 0.000 0.000 0.218 79 E C -0.312 176.278 176.600 -0.017 0.000 1.058 79 E CA 1.736 58.173 56.400 0.063 0.000 0.882 79 E CB 0.037 29.828 29.700 0.152 0.000 0.774 79 E HN 0.346 nan 8.360 nan 0.000 0.467 80 H N -1.574 117.500 119.070 0.006 0.000 2.467 80 H HA 0.485 5.041 4.556 -0.000 0.000 0.326 80 H C -1.086 174.244 175.328 0.003 0.000 1.094 80 H CA -0.231 55.820 56.048 0.005 0.000 1.253 80 H CB 2.019 31.781 29.762 -0.000 0.000 1.439 80 H HN -0.130 nan 8.280 nan 0.000 0.479 81 S N 1.685 117.432 115.700 0.078 0.000 2.365 81 S HA 0.103 4.573 4.470 0.000 0.000 0.319 81 S C -1.069 173.564 174.600 0.056 0.000 0.851 81 S CA -0.714 57.521 58.200 0.058 0.000 0.875 81 S CB 0.180 63.402 63.200 0.037 0.000 1.190 81 S HN 0.372 nan 8.310 nan 0.000 0.448 82 V N 4.437 124.394 119.914 0.070 0.000 2.715 82 V HA 0.597 4.717 4.120 0.000 0.000 0.299 82 V C 0.228 176.435 176.094 0.189 0.000 1.054 82 V CA 0.054 62.417 62.300 0.105 0.000 1.077 82 V CB 1.110 32.968 31.823 0.059 0.000 0.972 82 V HN 0.654 nan 8.190 nan 0.000 0.484 83 V N 4.624 124.667 119.914 0.216 0.000 3.147 83 V HA 0.463 4.583 4.120 0.000 0.000 0.299 83 V C -0.943 175.186 176.094 0.057 0.000 1.302 83 V CA -0.713 61.656 62.300 0.115 0.000 1.015 83 V CB 1.992 33.844 31.823 0.049 0.000 1.086 83 V HN 0.660 nan 8.190 nan 0.000 0.437 84 L N 2.920 124.061 121.223 -0.137 0.000 2.313 84 L HA 0.727 5.067 4.340 0.000 0.000 0.283 84 L C -0.874 175.963 176.870 -0.054 0.000 1.013 84 L CA -0.192 54.542 54.840 -0.177 0.000 0.816 84 L CB 1.262 43.014 42.059 -0.511 0.000 1.236 84 L HN 0.552 nan 8.230 nan 0.000 0.419 85 I N 4.667 125.271 120.570 0.056 0.000 2.472 85 I HA 0.344 4.514 4.170 0.000 0.000 0.290 85 I C 1.085 177.368 176.117 0.277 0.000 1.016 85 I CA 0.284 61.673 61.300 0.149 0.000 1.348 85 I CB 1.327 39.396 38.000 0.114 0.000 1.417 85 I HN 0.705 nan 8.210 nan 0.000 0.521 86 R N 3.902 124.578 120.500 0.294 0.000 2.316 86 R HA 0.285 4.625 4.340 0.000 0.000 0.201 86 R C 0.358 176.761 176.300 0.171 0.000 0.888 86 R CA 0.599 56.882 56.100 0.306 0.000 1.041 86 R CB 0.349 30.806 30.300 0.262 0.000 1.115 86 R HN 0.869 nan 8.270 nan 0.000 0.559 87 G N -0.139 108.799 108.800 0.229 0.000 3.276 87 G HA2 0.049 4.009 3.960 0.000 0.000 0.679 87 G HA3 0.049 4.009 3.960 0.000 0.000 0.679 87 G C -0.145 174.671 174.900 -0.140 0.000 0.911 87 G CA -0.095 44.969 45.100 -0.061 0.000 0.797 87 G HN 0.671 nan 8.290 nan 0.000 0.503 88 G N 2.604 111.299 108.800 -0.175 0.000 1.787 88 G HA2 0.653 4.613 3.960 0.000 0.000 0.235 88 G HA3 0.653 4.613 3.960 0.000 0.000 0.235 88 G C 0.009 174.895 174.900 -0.024 0.000 1.736 88 G CA 0.190 45.189 45.100 -0.169 0.000 0.927 88 G HN 1.611 nan 8.290 nan 0.000 0.646 89 R N -0.119 120.343 120.500 -0.063 0.000 2.924 89 R HA 0.417 4.758 4.340 0.000 0.000 0.272 89 R C -0.766 175.572 176.300 0.063 0.000 1.012 89 R CA -0.210 55.890 56.100 -0.001 0.000 1.171 89 R CB 0.525 30.801 30.300 -0.039 0.000 1.086 89 R HN 0.384 nan 8.270 nan 0.000 0.489 90 V N 1.472 121.398 119.914 0.019 0.000 2.439 90 V HA 0.092 4.213 4.120 0.000 0.000 0.277 90 V C -0.232 175.828 176.094 -0.057 0.000 1.008 90 V CA -0.896 61.386 62.300 -0.029 0.000 0.846 90 V CB 1.267 32.992 31.823 -0.163 0.000 1.031 90 V HN 0.732 nan 8.190 nan 0.000 0.441 91 K N 2.591 122.967 120.400 -0.039 0.000 3.333 91 K HA -0.041 4.279 4.320 0.000 0.000 0.265 91 K C 0.427 176.995 176.600 -0.053 0.000 0.796 91 K CA 1.085 57.349 56.287 -0.038 0.000 1.012 91 K CB -0.798 31.687 32.500 -0.026 0.000 1.053 91 K HN 0.840 nan 8.250 nan 0.000 0.327 92 D N -1.552 118.803 120.400 -0.074 0.000 1.664 92 D HA 0.063 4.703 4.640 0.000 0.000 0.621 92 D C -0.881 175.369 176.300 -0.084 0.000 0.872 92 D CA -0.204 53.748 54.000 -0.080 0.000 1.120 92 D CB 0.184 40.920 40.800 -0.106 0.000 1.606 92 D HN 0.151 nan 8.370 nan 0.000 0.511 93 L N 2.708 123.864 121.223 -0.111 0.000 2.268 93 L HA 0.509 4.849 4.340 0.000 0.000 0.289 93 L C -2.290 174.552 176.870 -0.045 0.000 1.064 93 L CA -1.683 53.104 54.840 -0.088 0.000 0.824 93 L CB 0.973 42.957 42.059 -0.125 0.000 1.202 93 L HN -0.086 nan 8.230 nan 0.000 0.433 94 P HA 0.106 nan 4.420 nan 0.000 0.266 94 P C 0.863 178.163 177.300 0.001 0.000 1.215 94 P CA 0.540 63.634 63.100 -0.011 0.000 0.763 94 P CB 1.003 32.697 31.700 -0.009 0.000 0.806 95 G N 1.688 110.497 108.800 0.014 0.000 2.195 95 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 95 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 95 G C -0.093 174.844 174.900 0.062 0.000 0.990 95 G CA -0.301 44.819 45.100 0.033 0.000 0.639 95 G HN 0.495 nan 8.290 nan 0.000 0.514 96 V N 1.465 121.409 119.914 0.051 0.000 2.347 96 V HA 0.558 4.678 4.120 0.000 0.000 0.280 96 V C 0.959 177.120 176.094 0.111 0.000 1.021 96 V CA -0.469 61.885 62.300 0.091 0.000 0.847 96 V CB 1.277 33.124 31.823 0.040 0.000 0.990 96 V HN 0.352 nan 8.190 nan 0.000 0.444 97 R N 3.031 123.665 120.500 0.224 0.000 2.577 97 R HA 0.337 4.677 4.340 0.000 0.000 0.344 97 R C -1.124 175.109 176.300 -0.111 0.000 1.037 97 R CA -0.087 56.049 56.100 0.060 0.000 1.102 97 R CB 0.589 30.880 30.300 -0.016 0.000 1.313 97 R HN 0.630 nan 8.270 nan 0.000 0.561 98 Y N -1.020 119.357 120.300 0.128 0.000 2.534 98 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 98 Y C -0.020 176.023 175.900 0.238 0.000 1.031 98 Y CA -1.520 56.683 58.100 0.171 0.000 1.022 98 Y CB 1.024 39.553 38.460 0.114 0.000 1.292 98 Y HN -0.071 nan 8.280 nan 0.000 0.459 99 H N 1.150 120.351 119.070 0.217 0.000 2.502 99 H HA 0.601 5.157 4.556 0.000 0.000 0.338 99 H C -0.623 174.775 175.328 0.118 0.000 1.155 99 H CA -0.688 55.457 56.048 0.162 0.000 1.237 99 H CB 1.289 31.113 29.762 0.103 0.000 1.534 99 H HN 0.557 nan 8.280 nan 0.000 0.523 100 I N 1.940 122.588 120.570 0.129 0.000 2.437 100 I HA 0.160 4.330 4.170 0.000 0.000 0.298 100 I C -0.307 175.813 176.117 0.004 0.000 0.984 100 I CA -0.860 60.471 61.300 0.053 0.000 1.214 100 I CB 1.425 39.421 38.000 -0.007 0.000 1.365 100 I HN 0.174 nan 8.210 nan 0.000 0.469 101 V N 6.610 126.503 119.914 -0.036 0.000 2.649 101 V HA 0.297 4.417 4.120 0.000 0.000 0.292 101 V C 0.334 176.353 176.094 -0.124 0.000 1.055 101 V CA -0.617 61.625 62.300 -0.097 0.000 1.023 101 V CB 0.925 32.634 31.823 -0.189 0.000 0.992 101 V HN 0.572 nan 8.190 nan 0.000 0.480 102 R N 2.691 123.118 120.500 -0.120 0.000 2.346 102 R HA 0.564 4.904 4.340 0.000 0.000 0.311 102 R C 0.873 177.129 176.300 -0.073 0.000 0.983 102 R CA 0.225 56.272 56.100 -0.088 0.000 0.880 102 R CB 1.066 31.320 30.300 -0.076 0.000 1.100 102 R HN 1.136 nan 8.270 nan 0.000 0.453 103 G N 0.766 109.528 108.800 -0.062 0.000 2.141 103 G HA2 -0.207 3.753 3.960 0.000 0.000 0.195 103 G HA3 -0.207 3.753 3.960 0.000 0.000 0.195 103 G C -0.567 174.282 174.900 -0.086 0.000 1.012 103 G CA -0.138 44.932 45.100 -0.051 0.000 0.696 103 G HN 0.392 nan 8.290 nan 0.000 0.508 104 V N 0.523 120.352 119.914 -0.141 0.000 2.733 104 V HA 0.762 4.882 4.120 0.000 0.000 0.306 104 V C 0.585 176.591 176.094 -0.147 0.000 1.084 104 V CA -0.965 61.195 62.300 -0.234 0.000 0.905 104 V CB 1.219 32.713 31.823 -0.550 0.000 1.010 104 V HN 0.827 nan 8.190 nan 0.000 0.424 105 Y N 1.474 121.749 120.300 -0.041 0.000 2.920 105 Y HA -0.261 4.289 4.550 -0.000 0.000 0.465 105 Y C 1.420 177.303 175.900 -0.028 0.000 1.213 105 Y CA 0.358 58.439 58.100 -0.031 0.000 2.445 105 Y CB -1.285 37.158 38.460 -0.029 0.000 1.249 105 Y HN 0.816 nan 8.280 nan 0.000 0.635 106 D N 1.236 121.746 120.400 0.183 0.000 2.417 106 D HA 0.193 4.833 4.640 0.000 0.000 0.240 106 D C 0.554 176.874 176.300 0.034 0.000 1.062 106 D CA 1.227 55.272 54.000 0.075 0.000 0.959 106 D CB -0.532 40.300 40.800 0.052 0.000 0.877 106 D HN 0.572 nan 8.370 nan 0.000 0.528 107 A N 0.726 123.567 122.820 0.035 0.000 2.582 107 A HA 0.577 4.897 4.320 0.000 0.000 0.336 107 A C 0.732 178.309 177.584 -0.013 0.000 1.445 107 A CA -0.573 51.459 52.037 -0.007 0.000 0.997 107 A CB 0.347 19.327 19.000 -0.034 0.000 1.148 107 A HN 0.137 nan 8.150 nan 0.000 0.514 108 A N 1.987 124.799 122.820 -0.014 0.000 2.407 108 A HA 0.558 4.878 4.320 0.000 0.000 0.257 108 A C 1.071 178.658 177.584 0.005 0.000 1.131 108 A CA 0.455 52.489 52.037 -0.005 0.000 0.803 108 A CB -0.325 18.667 19.000 -0.012 0.000 1.083 108 A HN 1.403 nan 8.150 nan 0.000 0.512 109 G N -2.253 106.556 108.800 0.015 0.000 2.543 109 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 109 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 109 G C -0.624 174.307 174.900 0.053 0.000 1.310 109 G CA -0.382 44.737 45.100 0.032 0.000 1.025 109 G HN 0.828 nan 8.290 nan 0.000 0.502 110 V N 1.122 121.088 119.914 0.086 0.000 2.339 110 V HA 0.182 4.302 4.120 0.000 0.000 0.261 110 V C 0.739 176.866 176.094 0.056 0.000 1.058 110 V CA -0.590 61.772 62.300 0.102 0.000 0.897 110 V CB 0.560 32.503 31.823 0.199 0.000 1.052 110 V HN 0.700 nan 8.190 nan 0.000 0.480 111 K N 4.488 124.912 120.400 0.040 0.000 2.447 111 K HA 0.029 4.349 4.320 0.000 0.000 0.281 111 K C 0.364 176.971 176.600 0.011 0.000 1.031 111 K CA 0.452 56.752 56.287 0.022 0.000 1.019 111 K CB 0.132 32.644 32.500 0.019 0.000 0.918 111 K HN 0.770 nan 8.250 nan 0.000 0.476 112 D N 0.301 120.703 120.400 0.003 0.000 2.748 112 D HA -0.167 4.473 4.640 0.000 0.000 0.189 112 D C -0.384 175.902 176.300 -0.022 0.000 0.982 112 D CA 0.868 54.863 54.000 -0.007 0.000 1.017 112 D CB -0.749 40.048 40.800 -0.006 0.000 1.076 112 D HN 0.548 nan 8.370 nan 0.000 0.446 113 R N 1.909 122.388 120.500 -0.034 0.000 2.484 113 R HA 0.151 4.491 4.340 0.000 0.000 0.293 113 R C 0.606 176.870 176.300 -0.060 0.000 1.023 113 R CA 0.731 56.785 56.100 -0.077 0.000 1.037 113 R CB 0.164 30.391 30.300 -0.121 0.000 0.951 113 R HN 0.180 nan 8.270 nan 0.000 0.418 114 K N 3.427 123.790 120.400 -0.063 0.000 2.564 114 K HA 0.177 4.497 4.320 0.000 0.000 0.205 114 K C 0.129 176.699 176.600 -0.051 0.000 1.053 114 K CA -0.421 55.839 56.287 -0.045 0.000 1.072 114 K CB 0.724 33.205 32.500 -0.032 0.000 0.822 114 K HN 0.353 nan 8.250 nan 0.000 0.497 115 K N 0.565 120.918 120.400 -0.079 0.000 4.563 115 K HA 0.257 4.577 4.320 0.000 0.000 0.275 115 K C 0.181 176.736 176.600 -0.075 0.000 1.045 115 K CA -0.196 56.047 56.287 -0.073 0.000 1.901 115 K CB -0.296 32.151 32.500 -0.087 0.000 3.095 115 K HN -0.244 nan 8.250 nan 0.000 0.770 116 S N 3.364 119.000 115.700 -0.107 0.000 2.962 116 S HA 0.098 4.568 4.470 0.000 0.000 0.320 116 S C 1.049 175.623 174.600 -0.043 0.000 1.186 116 S CA 0.064 58.233 58.200 -0.053 0.000 1.180 116 S CB -0.247 62.935 63.200 -0.030 0.000 1.491 116 S HN 0.219 nan 8.310 nan 0.000 0.556 117 R N 1.282 121.784 120.500 0.003 0.000 2.173 117 R HA 0.025 4.365 4.340 0.000 0.000 0.208 117 R C 2.475 178.831 176.300 0.094 0.000 1.035 117 R CA 0.661 56.784 56.100 0.039 0.000 1.004 117 R CB -0.376 29.933 30.300 0.015 0.000 0.917 117 R HN 0.555 nan 8.270 nan 0.000 0.462 118 S N 1.265 117.014 115.700 0.082 0.000 2.374 118 S HA -0.140 4.330 4.470 0.000 0.000 0.227 118 S C 0.687 175.355 174.600 0.112 0.000 1.037 118 S CA 1.323 59.570 58.200 0.077 0.000 1.024 118 S CB 0.053 63.291 63.200 0.064 0.000 0.861 118 S HN 0.193 nan 8.310 nan 0.000 0.456 119 K N -0.791 119.734 120.400 0.208 0.000 2.090 119 K HA 0.332 4.652 4.320 0.000 0.000 0.250 119 K C -0.004 176.859 176.600 0.437 0.000 1.004 119 K CA -0.112 56.340 56.287 0.276 0.000 0.919 119 K CB 0.260 33.024 32.500 0.440 0.000 1.045 119 K HN 0.317 nan 8.250 nan 0.000 0.471 120 Y N -0.848 119.458 120.300 0.009 0.000 4.545 120 Y HA -0.252 4.298 4.550 0.000 0.000 0.306 120 Y C 0.765 176.658 175.900 -0.011 0.000 1.060 120 Y CA 1.105 59.205 58.100 0.000 0.000 1.834 120 Y CB -2.114 36.349 38.460 0.004 0.000 1.008 120 Y HN 1.007 nan 8.280 nan 0.000 0.436 121 G N 1.326 110.197 108.800 0.119 0.000 2.330 121 G HA2 0.032 3.992 3.960 0.000 0.000 0.239 121 G HA3 0.032 3.992 3.960 0.000 0.000 0.239 121 G C -0.269 174.665 174.900 0.056 0.000 0.818 121 G CA 0.742 45.875 45.100 0.055 0.000 1.189 121 G HN 0.722 nan 8.290 nan 0.000 0.337 122 T N 3.385 117.971 114.554 0.053 0.000 3.071 122 T HA 0.420 4.770 4.350 0.000 0.000 0.311 122 T C 0.070 174.783 174.700 0.022 0.000 1.042 122 T CA -1.030 61.092 62.100 0.037 0.000 1.028 122 T CB 1.600 70.490 68.868 0.036 0.000 1.068 122 T HN 0.473 nan 8.240 nan 0.000 0.451 123 K N 1.974 122.383 120.400 0.015 0.000 2.295 123 K HA 0.194 4.514 4.320 0.000 0.000 0.270 123 K C 0.373 176.978 176.600 0.008 0.000 1.011 123 K CA -0.527 55.766 56.287 0.011 0.000 0.953 123 K CB 0.935 33.440 32.500 0.008 0.000 0.956 123 K HN 0.513 nan 8.250 nan 0.000 0.477 124 K N 4.529 124.932 120.400 0.006 0.000 2.237 124 K HA 0.058 4.378 4.320 0.000 0.000 0.283 124 K C -1.843 174.758 176.600 0.002 0.000 1.080 124 K CA -1.100 55.189 56.287 0.003 0.000 0.965 124 K CB 0.063 32.565 32.500 0.003 0.000 1.098 124 K HN 0.307 nan 8.250 nan 0.000 0.434 125 P HA -0.024 nan 4.420 nan 0.000 0.267 125 P C -0.989 176.311 177.300 -0.000 0.000 1.200 125 P CA -0.255 62.846 63.100 0.000 0.000 0.772 125 P CB 0.771 32.471 31.700 -0.001 0.000 0.855 126 K N 1.925 122.325 120.400 0.000 0.000 2.297 126 K HA 0.079 4.399 4.320 0.000 0.000 0.286 126 K C 0.860 177.460 176.600 -0.001 0.000 1.053 126 K CA 0.212 56.499 56.287 -0.000 0.000 0.940 126 K CB 0.226 32.726 32.500 0.000 0.000 1.019 126 K HN 0.337 nan 8.250 nan 0.000 0.475 127 E N 3.177 123.376 120.200 -0.001 0.000 2.427 127 E HA 0.084 4.434 4.350 0.000 0.000 0.196 127 E C 0.292 176.891 176.600 -0.001 0.000 1.028 127 E CA 0.414 56.812 56.400 -0.002 0.000 0.864 127 E CB -0.025 29.674 29.700 -0.002 0.000 0.813 127 E HN 0.795 nan 8.360 nan 0.000 0.514 128 A N 0.000 122.819 122.820 -0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486