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 3fic_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 63.100 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 -0.455 114.099 114.554 -0.000 0.000 2.734 6 T HA 0.184 4.534 4.350 -0.000 0.000 0.314 6 T C 1.445 176.145 174.700 -0.000 0.000 1.057 6 T CA -0.584 61.516 62.100 -0.000 0.000 1.047 6 T CB 0.681 69.549 68.868 -0.000 0.000 0.991 6 T HN 0.203 nan 8.240 nan 0.000 0.540 7 I N 1.500 122.069 120.570 -0.000 0.000 2.113 7 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 7 I C 2.764 178.880 176.117 -0.000 0.000 1.070 7 I CA 1.331 62.631 61.300 -0.000 0.000 1.332 7 I CB -1.633 36.367 38.000 -0.000 0.000 1.044 7 I HN 0.820 nan 8.210 nan 0.000 0.402 8 N N 1.015 119.715 118.700 -0.000 0.000 2.069 8 N HA -0.264 4.476 4.740 -0.000 0.000 0.196 8 N C 1.796 177.306 175.510 -0.000 0.000 1.024 8 N CA 1.849 54.898 53.050 -0.000 0.000 0.869 8 N CB -0.059 38.428 38.487 -0.000 0.000 1.035 8 N HN 0.516 nan 8.380 nan 0.000 0.434 9 Q N 0.270 120.070 119.800 -0.000 0.000 2.050 9 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 9 Q C 2.448 178.447 176.000 -0.000 0.000 0.980 9 Q CA 1.028 56.830 55.803 -0.000 0.000 0.840 9 Q CB -0.181 28.557 28.738 -0.000 0.000 0.898 9 Q HN 0.428 nan 8.270 nan 0.000 0.424 10 L N 0.238 121.460 121.223 -0.000 0.000 2.042 10 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 10 L C 2.417 179.287 176.870 -0.000 0.000 1.076 10 L CA 0.885 55.724 54.840 -0.000 0.000 0.749 10 L CB -0.493 41.566 42.059 -0.000 0.000 0.893 10 L HN 0.124 nan 8.230 nan 0.000 0.432 11 V N -0.282 119.631 119.914 -0.000 0.000 2.255 11 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 11 V C 2.558 178.652 176.094 -0.000 0.000 1.051 11 V CA 1.850 64.150 62.300 -0.000 0.000 1.018 11 V CB -0.589 31.234 31.823 -0.000 0.000 0.641 11 V HN 0.430 nan 8.190 nan 0.000 0.445 12 R N -0.190 120.310 120.500 -0.000 0.000 2.155 12 R HA -0.133 4.207 4.340 -0.000 0.000 0.215 12 R C 2.411 178.711 176.300 0.000 0.000 1.123 12 R CA 1.494 57.594 56.100 0.000 0.000 0.882 12 R CB -0.527 29.773 30.300 0.000 0.000 0.789 12 R HN 0.255 nan 8.270 nan 0.000 0.452 13 K N -0.345 120.055 120.400 0.000 0.000 1.971 13 K HA -0.038 4.282 4.320 -0.000 0.000 0.221 13 K C 0.681 177.281 176.600 -0.000 0.000 1.050 13 K CA 1.589 57.876 56.287 0.000 0.000 0.967 13 K CB -0.792 31.708 32.500 -0.000 0.000 0.733 13 K HN 0.624 nan 8.250 nan 0.000 0.445 14 G N -0.264 108.536 108.800 -0.000 0.000 2.690 14 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 14 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 14 G C -1.182 173.718 174.900 -0.000 0.000 1.277 14 G CA -0.659 44.441 45.100 -0.000 0.000 0.799 14 G HN 0.133 nan 8.290 nan 0.000 0.613 15 R N 0.390 120.889 120.500 -0.000 0.000 2.641 15 R HA 0.366 4.706 4.340 -0.000 0.000 0.269 15 R C 0.554 176.854 176.300 -0.000 0.000 1.074 15 R CA -0.254 55.846 56.100 -0.001 0.000 1.133 15 R CB 0.895 31.195 30.300 -0.001 0.000 1.029 15 R HN 0.790 nan 8.270 nan 0.000 0.488 16 E N 1.948 122.148 120.200 -0.000 0.000 2.151 16 E HA 0.095 4.445 4.350 -0.000 0.000 0.275 16 E C -0.680 175.920 176.600 -0.001 0.000 0.936 16 E CA -0.744 55.656 56.400 -0.000 0.000 0.777 16 E CB 0.992 30.692 29.700 -0.000 0.000 1.108 16 E HN 0.022 nan 8.360 nan 0.000 0.401 17 K N 3.796 124.196 120.400 -0.000 0.000 2.368 17 K HA 0.024 4.344 4.320 -0.000 0.000 0.282 17 K C 1.193 177.793 176.600 -0.001 0.000 1.035 17 K CA 0.108 56.395 56.287 -0.001 0.000 0.973 17 K CB 1.225 33.725 32.500 -0.001 0.000 0.957 17 K HN 0.551 nan 8.250 nan 0.000 0.474 18 V N 2.529 122.442 119.914 -0.001 0.000 2.215 18 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 18 V C 0.716 176.810 176.094 -0.001 0.000 1.047 18 V CA 1.343 63.642 62.300 -0.001 0.000 0.999 18 V CB -0.834 30.987 31.823 -0.002 0.000 0.635 18 V HN 1.091 nan 8.190 nan 0.000 0.450 19 R N 0.774 121.273 120.500 -0.001 0.000 1.449 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.409 19 R C -0.429 175.871 176.300 -0.000 0.000 1.293 19 R CA 0.639 56.738 56.100 -0.000 0.000 1.031 19 R CB -0.526 29.774 30.300 0.001 0.000 3.144 19 R HN 0.960 nan 8.270 nan 0.000 0.495 20 K N 3.430 123.830 120.400 -0.001 0.000 2.185 20 K HA 0.507 4.827 4.320 -0.000 0.000 0.240 20 K C -0.753 175.847 176.600 0.000 0.000 0.983 20 K CA -0.778 55.508 56.287 -0.002 0.000 0.873 20 K CB 1.221 33.718 32.500 -0.004 0.000 1.118 20 K HN 0.280 nan 8.250 nan 0.000 0.441 21 K N 0.424 120.824 120.400 0.001 0.000 2.098 21 K HA 0.165 4.485 4.320 -0.000 0.000 0.261 21 K C -0.231 176.370 176.600 0.002 0.000 0.987 21 K CA -0.482 55.808 56.287 0.005 0.000 0.916 21 K CB 1.266 33.770 32.500 0.008 0.000 1.039 21 K HN 0.663 nan 8.250 nan 0.000 0.455 22 S N 1.680 117.384 115.700 0.007 0.000 2.443 22 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 22 S C 0.805 175.405 174.600 -0.001 0.000 1.206 22 S CA -0.279 57.923 58.200 0.004 0.000 1.074 22 S CB 0.027 63.235 63.200 0.015 0.000 0.963 22 S HN 0.614 nan 8.310 nan 0.000 0.501 23 K N 3.610 123.998 120.400 -0.020 0.000 2.589 23 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 23 K C -0.526 176.031 176.600 -0.071 0.000 1.040 23 K CA 0.520 56.782 56.287 -0.041 0.000 0.950 23 K CB 0.020 32.490 32.500 -0.049 0.000 0.781 23 K HN 0.541 nan 8.250 nan 0.000 0.486 24 V N 2.065 121.958 119.914 -0.035 0.000 2.795 24 V HA 0.107 4.227 4.120 -0.000 0.000 0.272 24 V C -2.691 173.477 176.094 0.123 0.000 1.130 24 V CA -1.152 61.135 62.300 -0.022 0.000 0.931 24 V CB 1.963 33.714 31.823 -0.119 0.000 1.062 24 V HN 0.119 nan 8.190 nan 0.000 0.476 25 P HA 0.336 nan 4.420 nan 0.000 0.251 25 P C 0.094 177.455 177.300 0.101 0.000 1.718 25 P CA -0.135 63.046 63.100 0.135 0.000 1.119 25 P CB 1.270 33.056 31.700 0.143 0.000 1.762 26 A N 4.866 127.737 122.820 0.085 0.000 2.640 26 A HA 0.337 4.657 4.320 -0.000 0.000 0.282 26 A C 0.672 178.208 177.584 -0.081 0.000 1.357 26 A CA -0.218 51.825 52.037 0.011 0.000 0.946 26 A CB -0.505 18.550 19.000 0.092 0.000 1.065 26 A HN 0.376 nan 8.150 nan 0.000 0.541 27 L N -2.012 119.126 121.223 -0.141 0.000 5.699 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.276 27 L C 0.573 177.396 176.870 -0.078 0.000 1.125 27 L CA 1.056 55.804 54.840 -0.153 0.000 1.287 27 L CB -1.214 40.735 42.059 -0.184 0.000 2.083 27 L HN 0.655 nan 8.230 nan 0.000 0.864 28 K N 1.467 121.828 120.400 -0.066 0.000 2.141 28 K HA -0.023 4.297 4.320 -0.000 0.000 0.218 28 K C 1.067 177.647 176.600 -0.034 0.000 1.124 28 K CA 0.932 57.195 56.287 -0.039 0.000 1.450 28 K CB -1.391 31.091 32.500 -0.030 0.000 0.906 28 K HN 0.843 nan 8.250 nan 0.000 0.364 29 G N 1.398 110.178 108.800 -0.033 0.000 2.098 29 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 29 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 29 G C 0.032 174.905 174.900 -0.045 0.000 0.785 29 G CA 0.403 45.482 45.100 -0.036 0.000 1.123 29 G HN 0.674 nan 8.290 nan 0.000 0.375 30 A N 2.447 125.236 122.820 -0.052 0.000 2.288 30 A HA 0.809 5.129 4.320 -0.000 0.000 0.320 30 A C -0.296 177.206 177.584 -0.138 0.000 1.217 30 A CA -1.287 50.716 52.037 -0.056 0.000 0.840 30 A CB 1.285 20.275 19.000 -0.018 0.000 1.179 30 A HN 0.214 nan 8.150 nan 0.000 0.504 31 P HA -0.116 nan 4.420 nan 0.000 0.218 31 P C -0.341 176.332 177.300 -1.045 0.000 1.154 31 P CA 1.677 64.423 63.100 -0.590 0.000 0.872 31 P CB -0.028 31.453 31.700 -0.366 0.000 0.790 32 F N -4.220 115.753 119.950 0.039 0.000 2.711 32 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 32 F C 0.073 175.897 175.800 0.040 0.000 1.141 32 F CA -1.097 56.933 58.000 0.051 0.000 0.941 32 F CB 1.337 40.369 39.000 0.052 0.000 1.349 32 F HN -0.546 nan 8.300 nan 0.000 0.464 33 R N 0.941 121.586 120.500 0.240 0.000 2.621 33 R HA 0.540 4.879 4.340 -0.000 0.000 0.284 33 R C -1.055 175.319 176.300 0.124 0.000 0.998 33 R CA -0.701 55.470 56.100 0.117 0.000 0.895 33 R CB 2.133 32.442 30.300 0.015 0.000 1.195 33 R HN 0.780 nan 8.270 nan 0.000 0.450 34 R N 1.400 121.957 120.500 0.096 0.000 2.541 34 R HA 0.792 5.132 4.340 -0.000 0.000 0.263 34 R C -0.704 175.597 176.300 0.002 0.000 1.112 34 R CA 0.001 56.145 56.100 0.072 0.000 1.170 34 R CB 1.189 31.490 30.300 0.002 0.000 1.167 34 R HN 0.820 nan 8.270 nan 0.000 0.582 35 G N -0.173 108.609 108.800 -0.029 0.000 2.328 35 G HA2 0.238 4.198 3.960 -0.000 0.000 0.299 35 G HA3 0.238 4.198 3.960 -0.000 0.000 0.299 35 G C -1.864 173.012 174.900 -0.040 0.000 1.435 35 G CA -0.819 44.259 45.100 -0.036 0.000 0.865 35 G HN 0.468 nan 8.290 nan 0.000 0.601 36 V N -0.265 119.623 119.914 -0.045 0.000 2.539 36 V HA 0.375 4.495 4.120 -0.000 0.000 0.292 36 V C 0.583 176.646 176.094 -0.052 0.000 1.045 36 V CA -0.661 61.609 62.300 -0.049 0.000 0.945 36 V CB 1.535 33.320 31.823 -0.065 0.000 0.993 36 V HN 0.971 nan 8.190 nan 0.000 0.464 37 C N 3.447 122.721 119.300 -0.044 0.000 2.492 37 C HA 0.156 4.615 4.460 -0.000 0.000 0.362 37 C C 2.129 177.063 174.990 -0.093 0.000 1.207 37 C CA 0.192 59.186 59.018 -0.041 0.000 1.626 37 C CB -0.811 26.926 27.740 -0.005 0.000 2.239 37 C HN 1.083 nan 8.230 nan 0.000 0.547 38 T N 2.384 116.883 114.554 -0.092 0.000 2.777 38 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 38 T C 0.612 175.257 174.700 -0.093 0.000 1.040 38 T CA 1.492 63.517 62.100 -0.126 0.000 1.141 38 T CB 0.155 68.972 68.868 -0.086 0.000 0.868 38 T HN 0.539 nan 8.240 nan 0.000 0.444 39 V N 0.185 120.073 119.914 -0.044 0.000 3.147 39 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 39 V C -1.130 174.967 176.094 0.005 0.000 1.209 39 V CA -0.994 61.297 62.300 -0.015 0.000 1.023 39 V CB 2.476 34.294 31.823 -0.008 0.000 1.059 39 V HN -0.050 nan 8.190 nan 0.000 0.435 40 V N 3.113 123.040 119.914 0.023 0.000 2.454 40 V HA 0.433 4.552 4.120 -0.000 0.000 0.267 40 V C 0.276 176.392 176.094 0.037 0.000 0.993 40 V CA -0.269 62.054 62.300 0.037 0.000 0.836 40 V CB 1.068 32.938 31.823 0.078 0.000 1.055 40 V HN 0.883 nan 8.190 nan 0.000 0.452 41 R N 1.867 122.381 120.500 0.022 0.000 2.417 41 R HA 0.615 4.954 4.340 -0.000 0.000 0.189 41 R C -0.205 176.105 176.300 0.018 0.000 1.249 41 R CA 0.125 56.238 56.100 0.022 0.000 1.171 41 R CB 1.309 31.619 30.300 0.017 0.000 2.071 41 R HN 0.477 nan 8.270 nan 0.000 0.537 42 T N 1.422 115.987 114.554 0.018 0.000 3.867 42 T HA 0.209 4.559 4.350 -0.000 0.000 0.308 42 T C -0.341 174.372 174.700 0.021 0.000 0.716 42 T CA -0.410 61.701 62.100 0.018 0.000 1.031 42 T CB -0.298 68.581 68.868 0.019 0.000 1.062 42 T HN 0.420 nan 8.240 nan 0.000 0.482 43 V N 2.791 122.719 119.914 0.025 0.000 3.799 43 V HA 0.929 5.049 4.120 -0.000 0.000 0.273 43 V C 0.464 176.568 176.094 0.016 0.000 0.973 43 V CA 0.360 62.671 62.300 0.018 0.000 0.979 43 V CB 0.785 32.617 31.823 0.015 0.000 1.242 43 V HN 0.992 nan 8.190 nan 0.000 0.426 44 T N -2.204 112.354 114.554 0.007 0.000 2.876 44 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 44 T C -2.691 172.004 174.700 -0.007 0.000 1.014 44 T CA -1.777 60.325 62.100 0.004 0.000 0.986 44 T CB 1.219 70.090 68.868 0.003 0.000 1.021 44 T HN 0.769 nan 8.240 nan 0.000 0.458 45 P HA 0.122 nan 4.420 nan 0.000 0.273 45 P C 0.029 177.316 177.300 -0.022 0.000 1.237 45 P CA -0.388 62.699 63.100 -0.021 0.000 0.813 45 P CB 0.508 32.200 31.700 -0.013 0.000 0.930 46 K N 0.617 121.001 120.400 -0.028 0.000 2.651 46 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 46 K C 1.531 178.120 176.600 -0.017 0.000 1.018 46 K CA -0.618 55.655 56.287 -0.024 0.000 1.127 46 K CB 0.095 32.577 32.500 -0.030 0.000 1.501 46 K HN 0.186 nan 8.250 nan 0.000 0.608 47 K N -0.091 120.299 120.400 -0.016 0.000 2.170 47 K HA -0.222 4.098 4.320 -0.000 0.000 0.217 47 K C -1.103 175.492 176.600 -0.009 0.000 0.877 47 K CA 2.653 58.933 56.287 -0.012 0.000 0.997 47 K CB -0.978 31.515 32.500 -0.012 0.000 0.964 47 K HN 0.513 nan 8.250 nan 0.000 0.519 48 P HA 0.207 nan 4.420 nan 0.000 0.291 48 P C -1.123 176.174 177.300 -0.005 0.000 1.388 48 P CA -0.004 63.092 63.100 -0.006 0.000 1.061 48 P CB 0.310 32.007 31.700 -0.005 0.000 1.534 49 N N -0.340 118.355 118.700 -0.007 0.000 2.483 49 N HA 0.476 5.216 4.740 -0.000 0.000 0.285 49 N C -0.832 174.677 175.510 -0.002 0.000 1.210 49 N CA -0.625 52.423 53.050 -0.004 0.000 0.931 49 N CB 1.212 39.694 38.487 -0.008 0.000 1.220 49 N HN -0.180 nan 8.380 nan 0.000 0.542 50 S N 0.068 115.770 115.700 0.003 0.000 2.572 50 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 50 S C -1.500 173.107 174.600 0.011 0.000 1.150 50 S CA -0.233 57.970 58.200 0.006 0.000 0.944 50 S CB 0.973 64.177 63.200 0.006 0.000 1.071 50 S HN 0.858 nan 8.310 nan 0.000 0.479 51 A N 3.320 126.148 122.820 0.013 0.000 2.330 51 A HA 0.476 4.796 4.320 -0.000 0.000 0.294 51 A C -2.098 175.500 177.584 0.023 0.000 1.004 51 A CA -0.730 51.319 52.037 0.021 0.000 0.569 51 A CB -0.015 19.001 19.000 0.027 0.000 1.464 51 A HN 0.909 nan 8.150 nan 0.000 0.565 52 L N 0.933 122.174 121.223 0.031 0.000 2.784 52 L HA 0.356 4.696 4.340 -0.000 0.000 0.241 52 L C 0.115 177.013 176.870 0.047 0.000 1.352 52 L CA -0.756 54.103 54.840 0.032 0.000 0.911 52 L CB 0.453 42.528 42.059 0.027 0.000 1.227 52 L HN 0.613 nan 8.230 nan 0.000 0.501 53 R N 1.168 121.710 120.500 0.069 0.000 2.619 53 R HA 0.008 4.348 4.340 -0.000 0.000 0.268 53 R C -0.145 176.226 176.300 0.117 0.000 0.990 53 R CA 0.347 56.537 56.100 0.150 0.000 1.092 53 R CB 0.003 30.397 30.300 0.155 0.000 0.935 53 R HN 0.039 nan 8.270 nan 0.000 0.415 54 K N 1.640 122.085 120.400 0.075 0.000 2.253 54 K HA 0.366 4.686 4.320 -0.000 0.000 0.277 54 K C -0.751 175.812 176.600 -0.061 0.000 1.053 54 K CA -0.276 55.963 56.287 -0.081 0.000 0.892 54 K CB 1.238 33.561 32.500 -0.295 0.000 1.102 54 K HN 0.237 nan 8.250 nan 0.000 0.469 55 V N 1.090 121.003 119.914 -0.002 0.000 2.960 55 V HA 0.888 5.008 4.120 -0.000 0.000 0.315 55 V C -0.732 175.358 176.094 -0.007 0.000 1.087 55 V CA -1.188 61.132 62.300 0.032 0.000 0.982 55 V CB 2.048 33.915 31.823 0.074 0.000 1.039 55 V HN 0.749 nan 8.190 nan 0.000 0.437 56 A N 2.428 125.250 122.820 0.003 0.000 2.427 56 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 56 A C -0.765 176.827 177.584 0.013 0.000 1.036 56 A CA -0.787 51.252 52.037 0.004 0.000 0.701 56 A CB 1.275 20.273 19.000 -0.003 0.000 1.250 56 A HN 0.756 nan 8.150 nan 0.000 0.412 57 K N 0.761 121.164 120.400 0.006 0.000 2.185 57 K HA 0.608 4.928 4.320 -0.000 0.000 0.271 57 K C -0.883 175.709 176.600 -0.013 0.000 1.013 57 K CA -0.352 55.936 56.287 0.000 0.000 0.943 57 K CB 1.585 34.082 32.500 -0.006 0.000 0.998 57 K HN 0.394 nan 8.250 nan 0.000 0.468 58 V N 2.530 122.433 119.914 -0.018 0.000 2.686 58 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 58 V C -0.653 175.424 176.094 -0.028 0.000 1.065 58 V CA -0.963 61.321 62.300 -0.027 0.000 0.894 58 V CB 1.747 33.556 31.823 -0.024 0.000 1.004 58 V HN 0.638 nan 8.190 nan 0.000 0.424 59 R N 4.624 125.105 120.500 -0.033 0.000 2.242 59 R HA 0.448 4.788 4.340 -0.000 0.000 0.334 59 R C -0.546 175.747 176.300 -0.012 0.000 1.071 59 R CA -0.178 55.910 56.100 -0.021 0.000 0.922 59 R CB 0.026 30.304 30.300 -0.036 0.000 1.023 59 R HN 0.526 nan 8.270 nan 0.000 0.458 60 L N 2.997 124.228 121.223 0.013 0.000 2.468 60 L HA 0.218 4.558 4.340 -0.000 0.000 0.254 60 L C 2.048 178.921 176.870 0.006 0.000 1.171 60 L CA 0.225 55.066 54.840 0.000 0.000 0.809 60 L CB 0.479 42.533 42.059 -0.008 0.000 1.155 60 L HN 0.917 nan 8.230 nan 0.000 0.473 61 T N -1.852 112.693 114.554 -0.015 0.000 2.607 61 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 61 T C 1.216 175.917 174.700 0.002 0.000 1.049 61 T CA 1.556 63.647 62.100 -0.015 0.000 1.162 61 T CB -0.737 68.118 68.868 -0.023 0.000 0.863 61 T HN 0.581 nan 8.240 nan 0.000 0.424 62 S N 1.463 117.154 115.700 -0.014 0.000 3.150 62 S HA 0.374 4.844 4.470 -0.000 0.000 0.252 62 S C 1.724 176.423 174.600 0.165 0.000 1.061 62 S CA 0.130 58.331 58.200 0.000 0.000 1.201 62 S CB -1.495 61.596 63.200 -0.182 0.000 0.905 62 S HN 1.241 nan 8.310 nan 0.000 0.498 63 G N -0.088 108.785 108.800 0.122 0.000 2.219 63 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.271 63 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.271 63 G C -0.024 174.982 174.900 0.175 0.000 0.991 63 G CA 0.687 45.862 45.100 0.126 0.000 0.685 63 G HN 0.601 nan 8.290 nan 0.000 0.531 64 Y N 0.044 120.323 120.300 -0.036 0.000 2.316 64 Y HA 0.594 5.144 4.550 0.000 0.000 0.324 64 Y C 0.732 176.599 175.900 -0.055 0.000 1.267 64 Y CA -1.002 57.071 58.100 -0.044 0.000 1.311 64 Y CB 1.163 39.589 38.460 -0.056 0.000 1.267 64 Y HN 0.234 nan 8.280 nan 0.000 0.516 65 E N 1.985 122.202 120.200 0.029 0.000 2.281 65 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 65 E C -1.952 174.642 176.600 -0.010 0.000 0.893 65 E CA -0.615 55.782 56.400 -0.005 0.000 0.798 65 E CB 1.258 30.938 29.700 -0.033 0.000 1.245 65 E HN 0.466 nan 8.360 nan 0.000 0.410 66 V N 0.337 120.243 119.914 -0.014 0.000 3.188 66 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 66 V C -0.180 175.923 176.094 0.014 0.000 1.232 66 V CA -0.814 61.486 62.300 0.000 0.000 1.043 66 V CB 1.430 33.232 31.823 -0.036 0.000 1.068 66 V HN 0.674 nan 8.190 nan 0.000 0.439 67 T N 0.368 114.963 114.554 0.068 0.000 2.832 67 T HA 0.820 5.169 4.350 -0.000 0.000 0.296 67 T C 0.008 174.788 174.700 0.134 0.000 0.968 67 T CA 0.272 62.419 62.100 0.079 0.000 1.107 67 T CB 0.954 69.868 68.868 0.077 0.000 0.916 67 T HN 1.951 nan 8.240 nan 0.000 0.517 68 A N 2.801 125.682 122.820 0.101 0.000 2.401 68 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 68 A C -1.096 176.549 177.584 0.101 0.000 1.075 68 A CA -0.991 51.126 52.037 0.133 0.000 0.746 68 A CB 1.182 20.243 19.000 0.102 0.000 1.277 68 A HN 0.842 nan 8.150 nan 0.000 0.425 69 Y N 0.881 121.116 120.300 -0.109 0.000 2.334 69 Y HA 0.664 5.214 4.550 -0.000 0.000 0.325 69 Y C -0.688 175.129 175.900 -0.138 0.000 1.308 69 Y CA -0.852 57.128 58.100 -0.199 0.000 1.389 69 Y CB 0.885 39.072 38.460 -0.455 0.000 1.328 69 Y HN 0.490 nan 8.280 nan 0.000 0.532 70 I N 4.555 124.500 120.570 -1.041 0.000 2.478 70 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 70 I C -2.446 173.064 176.117 -1.012 0.000 1.042 70 I CA -2.067 58.784 61.300 -0.749 0.000 1.067 70 I CB 1.660 39.323 38.000 -0.562 0.000 1.233 70 I HN 0.473 nan 8.210 nan 0.000 0.431 71 P HA 0.417 nan 4.420 nan 0.000 0.289 71 P C 0.352 177.431 177.300 -0.370 0.000 1.299 71 P CA -0.053 62.781 63.100 -0.443 0.000 0.766 71 P CB 0.397 31.765 31.700 -0.553 0.000 1.226 72 G N -0.250 108.383 108.800 -0.278 0.000 2.750 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.333 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.333 72 G C -0.714 174.184 174.900 -0.004 0.000 1.363 72 G CA -0.364 44.725 45.100 -0.019 0.000 0.919 72 G HN 0.594 nan 8.290 nan 0.000 0.559 73 E N 0.692 120.929 120.200 0.062 0.000 2.289 73 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 73 E C 0.935 177.568 176.600 0.055 0.000 1.032 73 E CA 0.260 56.691 56.400 0.052 0.000 0.854 73 E CB 0.832 30.570 29.700 0.065 0.000 1.046 73 E HN 1.756 nan 8.360 nan 0.000 0.409 74 G N 2.438 111.279 108.800 0.069 0.000 2.953 74 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.421 74 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.421 74 G C -0.281 174.735 174.900 0.194 0.000 1.531 74 G CA 0.247 45.424 45.100 0.129 0.000 0.971 74 G HN 0.899 nan 8.290 nan 0.000 0.558 75 H N -1.200 117.852 119.070 -0.029 0.000 3.352 75 H HA 0.486 5.042 4.556 -0.000 0.000 0.276 75 H C -0.077 175.238 175.328 -0.022 0.000 1.564 75 H CA 0.072 56.098 56.048 -0.036 0.000 1.210 75 H CB 0.331 30.055 29.762 -0.063 0.000 1.876 75 H HN 1.422 nan 8.280 nan 0.000 0.800 76 N N 0.668 119.040 118.700 -0.547 0.000 2.528 76 N HA 0.140 4.880 4.740 -0.000 0.000 0.266 76 N C -1.282 174.076 175.510 -0.254 0.000 1.528 76 N CA -0.247 52.529 53.050 -0.457 0.000 0.959 76 N CB -0.327 38.053 38.487 -0.178 0.000 1.430 76 N HN 0.445 nan 8.380 nan 0.000 0.511 77 L N 0.747 121.864 121.223 -0.176 0.000 2.292 77 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 77 L C 0.338 177.231 176.870 0.038 0.000 1.065 77 L CA -0.376 54.498 54.840 0.056 0.000 0.806 77 L CB 1.407 43.584 42.059 0.196 0.000 1.175 77 L HN 0.109 nan 8.230 nan 0.000 0.431 78 Q N 0.914 120.736 119.800 0.037 0.000 2.378 78 Q HA 0.167 4.507 4.340 -0.000 0.000 0.276 78 Q C 0.350 176.395 176.000 0.076 0.000 1.083 78 Q CA -0.732 55.101 55.803 0.050 0.000 0.856 78 Q CB 2.127 30.889 28.738 0.040 0.000 1.383 78 Q HN 0.542 nan 8.270 nan 0.000 0.458 79 E N -0.080 120.183 120.200 0.105 0.000 2.394 79 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 79 E C -0.096 176.526 176.600 0.035 0.000 1.029 79 E CA 1.322 57.785 56.400 0.106 0.000 0.855 79 E CB 0.152 29.966 29.700 0.190 0.000 0.770 79 E HN 0.436 nan 8.360 nan 0.000 0.527 80 H N -1.569 117.501 119.070 0.001 0.000 2.750 80 H HA 0.277 4.833 4.556 -0.000 0.000 0.239 80 H C -1.057 174.267 175.328 -0.005 0.000 1.210 80 H CA -0.328 55.718 56.048 -0.004 0.000 0.936 80 H CB 0.941 30.698 29.762 -0.008 0.000 2.074 80 H HN -0.133 nan 8.280 nan 0.000 0.622 81 S N 1.107 116.850 115.700 0.072 0.000 2.499 81 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 81 S C 0.448 175.065 174.600 0.027 0.000 1.257 81 S CA -0.618 57.612 58.200 0.050 0.000 1.050 81 S CB 1.197 64.427 63.200 0.049 0.000 0.937 81 S HN 0.086 nan 8.310 nan 0.000 0.490 82 V N 4.370 124.292 119.914 0.014 0.000 2.715 82 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 82 V C 0.380 176.498 176.094 0.041 0.000 1.054 82 V CA -0.031 62.253 62.300 -0.027 0.000 1.077 82 V CB 1.034 32.792 31.823 -0.109 0.000 0.972 82 V HN 0.655 nan 8.190 nan 0.000 0.484 83 V N 4.590 124.538 119.914 0.058 0.000 3.216 83 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 83 V C -1.072 175.175 176.094 0.256 0.000 1.286 83 V CA -0.666 61.741 62.300 0.179 0.000 1.048 83 V CB 2.582 34.464 31.823 0.098 0.000 1.081 83 V HN 0.729 nan 8.190 nan 0.000 0.442 84 L N 3.223 124.607 121.223 0.268 0.000 2.287 84 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 84 L C -1.097 175.856 176.870 0.138 0.000 1.022 84 L CA -0.629 54.337 54.840 0.210 0.000 0.814 84 L CB 1.408 43.494 42.059 0.045 0.000 1.217 84 L HN 0.550 nan 8.230 nan 0.000 0.420 85 I N 4.989 125.658 120.570 0.165 0.000 2.342 85 I HA 0.211 4.380 4.170 -0.000 0.000 0.291 85 I C 1.102 177.417 176.117 0.330 0.000 1.010 85 I CA 0.364 61.776 61.300 0.187 0.000 1.308 85 I CB 1.413 39.460 38.000 0.078 0.000 1.400 85 I HN 0.614 nan 8.210 nan 0.000 0.488 86 R N 4.882 125.607 120.500 0.375 0.000 2.175 86 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 86 R C 0.403 176.905 176.300 0.337 0.000 1.018 86 R CA 0.796 57.194 56.100 0.497 0.000 1.029 86 R CB 0.251 30.797 30.300 0.410 0.000 0.959 86 R HN 0.833 nan 8.270 nan 0.000 0.480 87 G N -0.224 108.803 108.800 0.378 0.000 2.929 87 G HA2 0.012 3.971 3.960 -0.000 0.000 0.335 87 G HA3 0.012 3.971 3.960 -0.000 0.000 0.335 87 G C -0.313 174.666 174.900 0.132 0.000 1.054 87 G CA -0.231 45.032 45.100 0.272 0.000 1.067 87 G HN 0.641 nan 8.290 nan 0.000 0.472 88 G N 1.654 110.557 108.800 0.171 0.000 2.152 88 G HA2 0.750 4.710 3.960 -0.000 0.000 0.290 88 G HA3 0.750 4.710 3.960 -0.000 0.000 0.290 88 G C -0.045 175.002 174.900 0.247 0.000 1.307 88 G CA -0.024 45.191 45.100 0.193 0.000 1.289 88 G HN 1.376 nan 8.290 nan 0.000 0.612 89 R N 0.107 120.621 120.500 0.023 0.000 2.756 89 R HA 0.375 4.715 4.340 -0.000 0.000 0.264 89 R C -0.293 176.021 176.300 0.023 0.000 1.026 89 R CA -0.305 55.772 56.100 -0.037 0.000 1.121 89 R CB 0.650 30.902 30.300 -0.080 0.000 0.999 89 R HN 0.172 nan 8.270 nan 0.000 0.449 90 V N 2.028 121.884 119.914 -0.097 0.000 2.622 90 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 90 V C 0.134 176.141 176.094 -0.145 0.000 1.174 90 V CA -0.817 61.375 62.300 -0.179 0.000 1.391 90 V CB -0.184 31.355 31.823 -0.474 0.000 1.553 90 V HN 0.783 nan 8.190 nan 0.000 0.581 91 K N 2.476 122.828 120.400 -0.079 0.000 1.819 91 K HA -0.161 4.158 4.320 -0.000 0.000 0.222 91 K C 0.469 177.026 176.600 -0.072 0.000 1.205 91 K CA 1.375 57.623 56.287 -0.064 0.000 1.441 91 K CB -0.819 31.657 32.500 -0.040 0.000 0.860 91 K HN 0.680 nan 8.250 nan 0.000 0.354 92 D N 1.414 121.763 120.400 -0.085 0.000 4.276 92 D HA 0.001 4.641 4.640 -0.000 0.000 0.222 92 D C -1.291 174.957 176.300 -0.087 0.000 0.458 92 D CA -0.140 53.813 54.000 -0.079 0.000 0.660 92 D CB -0.264 40.483 40.800 -0.088 0.000 1.643 92 D HN 0.306 nan 8.370 nan 0.000 0.106 93 L N 1.645 122.808 121.223 -0.100 0.000 2.441 93 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 93 L C -2.470 174.362 176.870 -0.063 0.000 0.973 93 L CA -1.702 53.087 54.840 -0.086 0.000 0.842 93 L CB 1.980 43.966 42.059 -0.123 0.000 1.239 93 L HN -0.186 nan 8.230 nan 0.000 0.406 94 P HA 0.209 nan 4.420 nan 0.000 0.267 94 P C 0.804 178.093 177.300 -0.018 0.000 1.205 94 P CA 0.709 63.792 63.100 -0.028 0.000 0.765 94 P CB 1.185 32.874 31.700 -0.018 0.000 0.828 95 G N 1.825 110.617 108.800 -0.013 0.000 3.079 95 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 95 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 95 G C 0.069 174.981 174.900 0.021 0.000 1.335 95 G CA -0.092 45.015 45.100 0.011 0.000 0.822 95 G HN 0.536 nan 8.290 nan 0.000 0.545 96 V N 2.326 122.242 119.914 0.002 0.000 2.546 96 V HA 0.138 4.258 4.120 -0.000 0.000 0.279 96 V C 1.515 177.587 176.094 -0.036 0.000 0.968 96 V CA 1.807 64.110 62.300 0.006 0.000 1.157 96 V CB 0.192 31.972 31.823 -0.071 0.000 0.938 96 V HN 0.535 nan 8.190 nan 0.000 0.464 97 R N 3.147 123.639 120.500 -0.013 0.000 2.565 97 R HA 0.320 4.660 4.340 -0.000 0.000 0.347 97 R C -1.087 174.846 176.300 -0.611 0.000 1.010 97 R CA -0.068 55.838 56.100 -0.322 0.000 1.126 97 R CB 0.724 30.733 30.300 -0.485 0.000 1.331 97 R HN 0.705 nan 8.270 nan 0.000 0.552 98 Y N -1.461 118.879 120.300 0.067 0.000 2.519 98 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 98 Y C -0.270 175.710 175.900 0.134 0.000 1.089 98 Y CA -1.239 56.938 58.100 0.128 0.000 1.025 98 Y CB 1.066 39.590 38.460 0.106 0.000 1.318 98 Y HN -0.055 nan 8.280 nan 0.000 0.452 99 H N 1.534 120.755 119.070 0.252 0.000 2.525 99 H HA 0.604 5.160 4.556 -0.000 0.000 0.340 99 H C -0.625 174.797 175.328 0.157 0.000 1.168 99 H CA -0.649 55.520 56.048 0.200 0.000 1.247 99 H CB 1.306 31.166 29.762 0.163 0.000 1.568 99 H HN 0.541 nan 8.280 nan 0.000 0.536 100 I N 2.089 122.775 120.570 0.195 0.000 2.331 100 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 100 I C -0.229 175.929 176.117 0.069 0.000 0.998 100 I CA -0.747 60.618 61.300 0.108 0.000 1.267 100 I CB 1.202 39.223 38.000 0.034 0.000 1.386 100 I HN 0.244 nan 8.210 nan 0.000 0.476 101 V N 7.698 127.641 119.914 0.048 0.000 2.416 101 V HA 0.019 4.138 4.120 -0.000 0.000 0.267 101 V C 1.038 177.094 176.094 -0.063 0.000 1.007 101 V CA -0.094 62.185 62.300 -0.034 0.000 1.102 101 V CB -0.694 31.030 31.823 -0.166 0.000 1.035 101 V HN 0.613 nan 8.190 nan 0.000 0.473 102 R N 3.446 123.911 120.500 -0.059 0.000 2.811 102 R HA 0.123 4.463 4.340 -0.000 0.000 0.265 102 R C 1.492 177.758 176.300 -0.057 0.000 1.026 102 R CA 0.952 57.016 56.100 -0.059 0.000 1.142 102 R CB -0.018 30.236 30.300 -0.077 0.000 1.027 102 R HN 1.095 nan 8.270 nan 0.000 0.465 103 G N 0.181 108.958 108.800 -0.039 0.000 2.258 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.274 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.274 103 G C -0.246 174.598 174.900 -0.093 0.000 1.021 103 G CA 0.608 45.682 45.100 -0.044 0.000 0.798 103 G HN 0.366 nan 8.290 nan 0.000 0.507 104 V N -0.817 119.022 119.914 -0.125 0.000 2.823 104 V HA 0.733 4.852 4.120 -0.000 0.000 0.312 104 V C 0.962 176.977 176.094 -0.132 0.000 1.072 104 V CA -0.531 61.613 62.300 -0.260 0.000 0.937 104 V CB 1.445 32.998 31.823 -0.451 0.000 1.013 104 V HN 0.545 nan 8.190 nan 0.000 0.430 105 Y N 1.176 121.456 120.300 -0.032 0.000 2.875 105 Y HA -0.436 4.113 4.550 -0.000 0.000 0.467 105 Y C 1.581 177.473 175.900 -0.014 0.000 1.183 105 Y CA 1.243 59.331 58.100 -0.021 0.000 2.568 105 Y CB -0.918 37.530 38.460 -0.020 0.000 1.216 105 Y HN 0.698 nan 8.280 nan 0.000 0.629 106 D N 0.890 121.411 120.400 0.203 0.000 2.348 106 D HA 0.222 4.862 4.640 -0.000 0.000 0.216 106 D C 0.372 176.713 176.300 0.068 0.000 0.970 106 D CA 0.919 54.977 54.000 0.097 0.000 0.889 106 D CB -0.138 40.705 40.800 0.071 0.000 0.912 106 D HN 0.570 nan 8.370 nan 0.000 0.524 107 A N 0.759 123.623 122.820 0.074 0.000 2.491 107 A HA 0.536 4.856 4.320 -0.000 0.000 0.261 107 A C 0.328 177.922 177.584 0.016 0.000 1.101 107 A CA -0.302 51.759 52.037 0.040 0.000 0.772 107 A CB 0.075 19.090 19.000 0.024 0.000 1.043 107 A HN 0.180 nan 8.150 nan 0.000 0.501 108 A N 3.216 126.045 122.820 0.016 0.000 2.309 108 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 108 A C 0.977 178.568 177.584 0.012 0.000 1.165 108 A CA 0.096 52.138 52.037 0.008 0.000 0.821 108 A CB 0.190 19.191 19.000 0.002 0.000 1.102 108 A HN 1.621 nan 8.150 nan 0.000 0.500 109 G N 0.202 109.008 108.800 0.011 0.000 2.744 109 G HA2 0.395 4.354 3.960 -0.000 0.000 0.257 109 G HA3 0.395 4.354 3.960 -0.000 0.000 0.257 109 G C -0.050 174.876 174.900 0.042 0.000 1.244 109 G CA -0.253 44.863 45.100 0.027 0.000 0.916 109 G HN 0.901 nan 8.290 nan 0.000 0.564 110 V N 0.378 120.337 119.914 0.076 0.000 2.498 110 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 110 V C 0.676 176.808 176.094 0.065 0.000 1.048 110 V CA -0.534 61.820 62.300 0.089 0.000 0.967 110 V CB 1.234 33.159 31.823 0.170 0.000 0.988 110 V HN 0.684 nan 8.190 nan 0.000 0.473 111 K N 3.430 123.859 120.400 0.049 0.000 2.339 111 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 111 K C 0.048 176.669 176.600 0.035 0.000 1.050 111 K CA -0.064 56.244 56.287 0.034 0.000 0.956 111 K CB 0.183 32.698 32.500 0.025 0.000 0.990 111 K HN 0.801 nan 8.250 nan 0.000 0.475 112 D N 0.987 121.403 120.400 0.026 0.000 3.076 112 D HA -0.177 4.463 4.640 -0.000 0.000 0.218 112 D C -0.488 175.824 176.300 0.020 0.000 1.156 112 D CA 0.859 54.871 54.000 0.020 0.000 0.921 112 D CB -0.749 40.062 40.800 0.019 0.000 1.113 112 D HN 0.510 nan 8.370 nan 0.000 0.418 113 R N 0.652 121.168 120.500 0.027 0.000 2.438 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 113 R C 1.238 177.532 176.300 -0.011 0.000 1.077 113 R CA 0.432 56.540 56.100 0.013 0.000 1.034 113 R CB 0.550 30.865 30.300 0.025 0.000 0.993 113 R HN 0.031 nan 8.270 nan 0.000 0.459 114 K N 1.849 122.233 120.400 -0.026 0.000 2.464 114 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 114 K C 0.522 177.095 176.600 -0.046 0.000 1.186 114 K CA -0.235 56.035 56.287 -0.028 0.000 0.990 114 K CB 0.538 33.028 32.500 -0.018 0.000 1.003 114 K HN 0.316 nan 8.250 nan 0.000 0.562 115 K N 1.361 121.720 120.400 -0.068 0.000 3.323 115 K HA 0.209 4.529 4.320 -0.000 0.000 0.227 115 K C 0.378 176.908 176.600 -0.117 0.000 1.136 115 K CA 0.127 56.364 56.287 -0.084 0.000 1.540 115 K CB -0.486 31.959 32.500 -0.091 0.000 2.096 115 K HN -0.168 nan 8.250 nan 0.000 0.579 116 S N 2.053 117.651 115.700 -0.169 0.000 2.546 116 S HA 0.045 4.515 4.470 -0.000 0.000 0.290 116 S C 1.031 175.480 174.600 -0.251 0.000 1.262 116 S CA 0.215 58.297 58.200 -0.198 0.000 1.083 116 S CB 0.244 63.294 63.200 -0.251 0.000 0.859 116 S HN 0.274 nan 8.310 nan 0.000 0.495 117 R N 1.456 121.874 120.500 -0.137 0.000 2.435 117 R HA 0.101 4.441 4.340 -0.000 0.000 0.221 117 R C 2.354 178.645 176.300 -0.015 0.000 0.885 117 R CA 0.487 56.539 56.100 -0.081 0.000 1.018 117 R CB -0.385 29.890 30.300 -0.042 0.000 1.259 117 R HN 0.627 nan 8.270 nan 0.000 0.597 118 S N 1.728 117.416 115.700 -0.020 0.000 2.374 118 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 118 S C 0.659 175.290 174.600 0.053 0.000 1.037 118 S CA 1.292 59.497 58.200 0.009 0.000 1.024 118 S CB -0.000 63.201 63.200 0.002 0.000 0.861 118 S HN 0.155 nan 8.310 nan 0.000 0.456 119 K N 0.159 120.603 120.400 0.072 0.000 2.218 119 K HA 0.301 4.621 4.320 -0.000 0.000 0.276 119 K C -0.525 176.358 176.600 0.472 0.000 1.022 119 K CA -0.217 56.219 56.287 0.249 0.000 0.946 119 K CB 0.393 33.038 32.500 0.241 0.000 1.000 119 K HN 0.340 nan 8.250 nan 0.000 0.468 120 Y N -0.249 120.048 120.300 -0.005 0.000 4.950 120 Y HA -0.196 4.353 4.550 -0.000 0.000 0.263 120 Y C 0.999 176.891 175.900 -0.014 0.000 0.909 120 Y CA 0.703 58.801 58.100 -0.004 0.000 1.862 120 Y CB -2.494 35.968 38.460 0.003 0.000 1.328 120 Y HN 1.066 nan 8.280 nan 0.000 0.547 121 G N 1.048 109.924 108.800 0.126 0.000 2.467 121 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.302 121 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.302 121 G C 0.291 175.217 174.900 0.042 0.000 0.930 121 G CA 1.039 46.168 45.100 0.047 0.000 1.008 121 G HN 0.591 nan 8.290 nan 0.000 0.512 122 T N 1.525 116.113 114.554 0.056 0.000 2.780 122 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 122 T C 0.735 175.443 174.700 0.013 0.000 0.949 122 T CA -0.587 61.534 62.100 0.036 0.000 1.074 122 T CB 1.391 70.284 68.868 0.041 0.000 0.910 122 T HN 0.209 nan 8.240 nan 0.000 0.501 123 K N 2.262 122.667 120.400 0.007 0.000 2.414 123 K HA 0.117 4.437 4.320 -0.000 0.000 0.272 123 K C 0.361 176.960 176.600 -0.002 0.000 0.993 123 K CA -0.512 55.775 56.287 -0.000 0.000 0.964 123 K CB 0.522 33.022 32.500 -0.001 0.000 0.925 123 K HN 0.395 nan 8.250 nan 0.000 0.487 124 K N 4.514 124.912 120.400 -0.005 0.000 2.363 124 K HA 0.084 4.403 4.320 -0.000 0.000 0.289 124 K C -2.000 174.597 176.600 -0.005 0.000 1.063 124 K CA -1.079 55.204 56.287 -0.007 0.000 0.967 124 K CB -0.058 32.437 32.500 -0.008 0.000 0.987 124 K HN 0.334 nan 8.250 nan 0.000 0.473 125 P HA 0.165 nan 4.420 nan 0.000 0.274 125 P C -1.101 176.197 177.300 -0.004 0.000 1.237 125 P CA -0.536 62.562 63.100 -0.003 0.000 0.793 125 P CB 0.888 32.586 31.700 -0.003 0.000 0.977 126 K N 0.945 121.343 120.400 -0.003 0.000 2.110 126 K HA 0.180 4.500 4.320 -0.000 0.000 0.263 126 K C 0.820 177.418 176.600 -0.003 0.000 0.975 126 K CA -0.062 56.224 56.287 -0.003 0.000 0.895 126 K CB 0.752 33.251 32.500 -0.002 0.000 1.060 126 K HN 0.221 nan 8.250 nan 0.000 0.448 127 E N 2.517 122.715 120.200 -0.003 0.000 2.364 127 E HA 0.100 4.449 4.350 -0.000 0.000 0.196 127 E C -0.086 176.512 176.600 -0.002 0.000 0.990 127 E CA 0.743 57.141 56.400 -0.003 0.000 0.886 127 E CB 0.062 29.760 29.700 -0.004 0.000 0.866 127 E HN 0.740 nan 8.360 nan 0.000 0.493 128 A N 0.872 123.691 122.820 -0.002 0.000 2.560 128 A HA -0.043 4.277 4.320 -0.000 0.000 0.299 128 A C 0.492 178.075 177.584 -0.002 0.000 1.484 128 A CA 0.979 53.015 52.037 -0.002 0.000 0.749 128 A CB -1.776 17.223 19.000 -0.001 0.000 1.072 128 A HN 0.439 nan 8.150 nan 0.000 0.426 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486