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 2v46_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 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 T N -0.617 113.937 114.554 -0.000 0.000 2.847 6 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 6 T C 1.333 176.033 174.700 -0.000 0.000 0.984 6 T CA -0.435 61.665 62.100 -0.000 0.000 0.988 6 T CB 0.426 69.293 68.868 -0.000 0.000 1.040 6 T HN 0.236 nan 8.240 nan 0.000 0.528 7 I N 2.721 123.291 120.570 -0.000 0.000 2.113 7 I HA -0.099 4.071 4.170 -0.000 0.000 0.238 7 I C 2.712 178.829 176.117 -0.000 0.000 1.070 7 I CA 1.189 62.489 61.300 -0.000 0.000 1.332 7 I CB -0.873 37.127 38.000 -0.000 0.000 1.044 7 I HN 0.715 nan 8.210 nan 0.000 0.402 8 N N 0.540 119.240 118.700 -0.000 0.000 2.049 8 N HA -0.277 4.463 4.740 -0.000 0.000 0.198 8 N C 1.855 177.365 175.510 -0.000 0.000 1.030 8 N CA 1.985 55.035 53.050 -0.000 0.000 0.870 8 N CB -0.150 38.337 38.487 -0.000 0.000 1.045 8 N HN 0.491 nan 8.380 nan 0.000 0.434 9 Q N 0.162 119.962 119.800 -0.000 0.000 1.927 9 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 9 Q C 2.177 178.177 176.000 -0.000 0.000 1.001 9 Q CA 1.220 57.023 55.803 -0.000 0.000 0.862 9 Q CB -0.327 28.411 28.738 -0.000 0.000 0.934 9 Q HN 0.327 nan 8.270 nan 0.000 0.420 10 L N 0.366 121.588 121.223 -0.000 0.000 2.223 10 L HA -0.340 4.000 4.340 -0.000 0.000 0.230 10 L C 2.412 179.282 176.870 -0.000 0.000 1.110 10 L CA 1.816 56.656 54.840 -0.000 0.000 0.834 10 L CB -1.626 40.433 42.059 -0.000 0.000 0.915 10 L HN 0.228 nan 8.230 nan 0.000 0.450 11 V N -0.334 119.580 119.914 -0.000 0.000 2.220 11 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 11 V C 2.658 178.751 176.094 -0.000 0.000 1.049 11 V CA 2.195 64.495 62.300 -0.000 0.000 1.003 11 V CB -0.603 31.219 31.823 -0.000 0.000 0.634 11 V HN 0.468 nan 8.190 nan 0.000 0.444 12 R N -0.221 120.279 120.500 -0.000 0.000 2.080 12 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 12 R C 2.257 178.557 176.300 -0.000 0.000 1.137 12 R CA 1.474 57.574 56.100 -0.000 0.000 0.943 12 R CB -0.380 29.920 30.300 -0.000 0.000 0.846 12 R HN 0.365 nan 8.270 nan 0.000 0.431 13 K N -0.656 119.744 120.400 -0.000 0.000 2.143 13 K HA 0.242 4.562 4.320 -0.000 0.000 0.209 13 K C 0.557 177.157 176.600 -0.000 0.000 1.042 13 K CA 1.191 57.478 56.287 -0.000 0.000 1.000 13 K CB -0.381 32.119 32.500 -0.000 0.000 1.134 13 K HN 0.380 nan 8.250 nan 0.000 0.456 14 G N -0.234 108.565 108.800 -0.000 0.000 2.406 14 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.680 14 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.680 14 G C -1.513 173.387 174.900 -0.000 0.000 1.338 14 G CA -1.006 44.094 45.100 -0.000 0.000 0.941 14 G HN 0.113 nan 8.290 nan 0.000 0.633 15 R N 0.661 121.161 120.500 -0.000 0.000 2.389 15 R HA 0.257 4.597 4.340 -0.000 0.000 0.295 15 R C 0.616 176.915 176.300 -0.001 0.000 1.075 15 R CA -0.482 55.617 56.100 -0.001 0.000 1.005 15 R CB 1.012 31.311 30.300 -0.001 0.000 0.987 15 R HN 0.745 nan 8.270 nan 0.000 0.452 16 E N 3.192 123.391 120.200 -0.000 0.000 2.265 16 E HA -0.044 4.306 4.350 -0.000 0.000 0.272 16 E C -0.354 176.245 176.600 -0.000 0.000 1.067 16 E CA -0.331 56.069 56.400 -0.000 0.000 0.900 16 E CB 0.593 30.293 29.700 -0.000 0.000 1.017 16 E HN 0.041 nan 8.360 nan 0.000 0.431 17 K N 4.357 124.756 120.400 -0.000 0.000 2.430 17 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 17 K C -0.587 176.013 176.600 -0.001 0.000 1.063 17 K CA -0.028 56.258 56.287 -0.001 0.000 1.071 17 K CB 0.212 32.711 32.500 -0.001 0.000 0.899 17 K HN 0.425 nan 8.250 nan 0.000 0.473 18 V N 4.928 124.841 119.914 -0.001 0.000 2.389 18 V HA 0.368 4.488 4.120 -0.000 0.000 0.264 18 V C 0.505 176.598 176.094 -0.001 0.000 1.049 18 V CA -0.933 61.367 62.300 -0.001 0.000 0.932 18 V CB 0.428 32.250 31.823 -0.001 0.000 1.011 18 V HN 0.645 nan 8.190 nan 0.000 0.475 19 R N 4.175 124.674 120.500 -0.000 0.000 2.457 19 R HA 0.573 4.913 4.340 -0.000 0.000 0.284 19 R C -0.517 175.783 176.300 -0.000 0.000 1.024 19 R CA -0.632 55.468 56.100 -0.000 0.000 1.025 19 R CB 1.467 31.768 30.300 0.001 0.000 1.063 19 R HN 0.838 nan 8.270 nan 0.000 0.493 20 K N 1.581 121.980 120.400 -0.002 0.000 2.203 20 K HA 0.332 4.652 4.320 -0.000 0.000 0.251 20 K C -1.038 175.562 176.600 -0.001 0.000 0.944 20 K CA -0.978 55.308 56.287 -0.002 0.000 0.829 20 K CB 1.488 33.985 32.500 -0.005 0.000 1.125 20 K HN 0.487 nan 8.250 nan 0.000 0.430 21 K N 0.600 121.000 120.400 0.001 0.000 2.218 21 K HA 0.156 4.476 4.320 -0.000 0.000 0.276 21 K C 0.020 176.621 176.600 0.000 0.000 1.022 21 K CA -0.522 55.768 56.287 0.004 0.000 0.946 21 K CB 0.914 33.418 32.500 0.007 0.000 1.000 21 K HN 0.549 nan 8.250 nan 0.000 0.468 22 S N 1.986 117.690 115.700 0.005 0.000 2.414 22 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 22 S C 0.420 175.015 174.600 -0.008 0.000 1.160 22 S CA -0.566 57.633 58.200 -0.002 0.000 1.069 22 S CB -0.068 63.136 63.200 0.006 0.000 1.012 22 S HN 0.588 nan 8.310 nan 0.000 0.510 23 K N 2.935 123.318 120.400 -0.028 0.000 2.641 23 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 23 K C -0.447 176.094 176.600 -0.098 0.000 1.041 23 K CA 0.490 56.746 56.287 -0.053 0.000 0.937 23 K CB -0.112 32.352 32.500 -0.060 0.000 0.779 23 K HN 0.458 nan 8.250 nan 0.000 0.492 24 V N 0.840 120.717 119.914 -0.062 0.000 2.766 24 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 24 V C -2.734 173.429 176.094 0.114 0.000 1.237 24 V CA -1.140 61.113 62.300 -0.077 0.000 0.934 24 V CB 2.198 33.864 31.823 -0.262 0.000 1.068 24 V HN -0.052 nan 8.190 nan 0.000 0.451 25 P HA 0.344 nan 4.420 nan 0.000 0.219 25 P C 0.584 178.036 177.300 0.252 0.000 1.832 25 P CA -0.019 63.227 63.100 0.243 0.000 1.014 25 P CB 0.842 32.734 31.700 0.320 0.000 1.939 26 A N 1.855 124.825 122.820 0.249 0.000 2.235 26 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 26 A C 0.426 178.010 177.584 -0.001 0.000 1.172 26 A CA 0.505 52.648 52.037 0.178 0.000 0.786 26 A CB -0.470 18.656 19.000 0.210 0.000 0.804 26 A HN 0.316 nan 8.150 nan 0.000 0.479 27 L N -2.859 118.341 121.223 -0.039 0.000 0.584 27 L HA -0.141 4.199 4.340 -0.000 0.000 0.356 27 L C 0.520 177.347 176.870 -0.072 0.000 0.985 27 L CA 0.713 55.481 54.840 -0.120 0.000 1.223 27 L CB -1.284 40.645 42.059 -0.216 0.000 0.010 27 L HN 0.649 nan 8.230 nan 0.000 0.091 28 K N 0.642 120.999 120.400 -0.072 0.000 2.971 28 K HA -0.277 4.043 4.320 -0.000 0.000 0.247 28 K C 1.179 177.754 176.600 -0.042 0.000 0.885 28 K CA 1.304 57.562 56.287 -0.049 0.000 0.651 28 K CB -1.446 31.025 32.500 -0.048 0.000 1.321 28 K HN 1.317 nan 8.250 nan 0.000 0.484 29 G N -0.346 108.430 108.800 -0.038 0.000 2.280 29 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.282 29 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.282 29 G C 0.355 175.213 174.900 -0.071 0.000 1.000 29 G CA 0.566 45.639 45.100 -0.045 0.000 0.751 29 G HN 0.840 nan 8.290 nan 0.000 0.515 30 A N 0.130 122.910 122.820 -0.067 0.000 2.511 30 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 30 A C 0.224 177.708 177.584 -0.167 0.000 1.069 30 A CA 0.053 52.042 52.037 -0.080 0.000 0.763 30 A CB 0.284 19.260 19.000 -0.039 0.000 1.001 30 A HN 0.182 nan 8.150 nan 0.000 0.498 31 P HA -0.162 nan 4.420 nan 0.000 0.219 31 P C -0.055 176.573 177.300 -1.120 0.000 1.161 31 P CA 1.723 64.432 63.100 -0.651 0.000 0.909 31 P CB -0.041 31.422 31.700 -0.396 0.000 0.793 32 F N -4.605 115.369 119.950 0.040 0.000 3.129 32 F HA 0.625 5.152 4.527 -0.000 0.000 0.326 32 F C 0.059 175.887 175.800 0.046 0.000 1.202 32 F CA -0.978 57.055 58.000 0.055 0.000 0.929 32 F CB 0.802 39.837 39.000 0.057 0.000 1.473 32 F HN -0.526 nan 8.300 nan 0.000 0.512 33 R N 0.286 120.963 120.500 0.294 0.000 2.604 33 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 33 R C -1.194 175.190 176.300 0.139 0.000 1.052 33 R CA -0.684 55.504 56.100 0.148 0.000 0.902 33 R CB 2.190 32.526 30.300 0.060 0.000 1.233 33 R HN 0.702 nan 8.270 nan 0.000 0.455 34 R N 1.030 121.581 120.500 0.085 0.000 2.571 34 R HA 0.774 5.114 4.340 -0.000 0.000 0.259 34 R C -0.709 175.574 176.300 -0.028 0.000 1.226 34 R CA 0.348 56.462 56.100 0.023 0.000 1.157 34 R CB 0.995 31.248 30.300 -0.079 0.000 1.220 34 R HN 0.841 nan 8.270 nan 0.000 0.605 35 G N -0.455 108.293 108.800 -0.086 0.000 2.368 35 G HA2 0.234 4.194 3.960 -0.000 0.000 0.301 35 G HA3 0.234 4.194 3.960 -0.000 0.000 0.301 35 G C -1.877 172.975 174.900 -0.080 0.000 1.640 35 G CA -0.863 44.195 45.100 -0.071 0.000 0.941 35 G HN 0.464 nan 8.290 nan 0.000 0.695 36 V N 0.317 120.181 119.914 -0.084 0.000 2.539 36 V HA 0.420 4.540 4.120 -0.000 0.000 0.292 36 V C 0.882 176.928 176.094 -0.079 0.000 1.045 36 V CA -0.730 61.515 62.300 -0.091 0.000 0.945 36 V CB 1.535 33.282 31.823 -0.127 0.000 0.993 36 V HN 1.013 nan 8.190 nan 0.000 0.464 37 C N 3.128 122.391 119.300 -0.061 0.000 2.648 37 C HA 0.227 4.687 4.460 -0.000 0.000 0.419 37 C C 1.982 176.931 174.990 -0.070 0.000 1.352 37 C CA 0.407 59.401 59.018 -0.040 0.000 1.816 37 C CB 0.049 27.789 27.740 -0.000 0.000 2.598 37 C HN 1.081 nan 8.230 nan 0.000 0.598 38 T N 1.754 116.277 114.554 -0.051 0.000 3.021 38 T HA 0.164 4.514 4.350 -0.000 0.000 0.245 38 T C 0.326 175.015 174.700 -0.019 0.000 1.028 38 T CA 0.904 62.971 62.100 -0.054 0.000 1.139 38 T CB 0.207 69.049 68.868 -0.043 0.000 0.884 38 T HN 0.539 nan 8.240 nan 0.000 0.457 39 V N 1.230 121.142 119.914 -0.003 0.000 3.012 39 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 39 V C -1.023 175.085 176.094 0.022 0.000 1.166 39 V CA -0.978 61.331 62.300 0.015 0.000 0.974 39 V CB 2.437 34.266 31.823 0.011 0.000 1.040 39 V HN 0.022 nan 8.190 nan 0.000 0.428 40 V N 3.401 123.338 119.914 0.039 0.000 2.313 40 V HA 0.441 4.561 4.120 -0.000 0.000 0.262 40 V C 0.362 176.484 176.094 0.046 0.000 1.011 40 V CA -0.367 61.962 62.300 0.049 0.000 0.858 40 V CB 0.559 32.447 31.823 0.108 0.000 1.104 40 V HN 0.843 nan 8.190 nan 0.000 0.456 41 R N 1.698 122.214 120.500 0.025 0.000 2.523 41 R HA 0.749 5.089 4.340 -0.000 0.000 0.229 41 R C -0.097 176.214 176.300 0.018 0.000 1.265 41 R CA 0.245 56.360 56.100 0.025 0.000 1.081 41 R CB 1.715 32.026 30.300 0.018 0.000 1.540 41 R HN 0.623 nan 8.270 nan 0.000 0.560 42 T N -1.493 113.073 114.554 0.019 0.000 3.105 42 T HA 0.477 4.827 4.350 -0.000 0.000 0.321 42 T C -0.562 174.145 174.700 0.012 0.000 1.135 42 T CA -0.831 61.279 62.100 0.018 0.000 1.053 42 T CB 1.088 69.973 68.868 0.028 0.000 1.133 42 T HN 0.438 nan 8.240 nan 0.000 0.463 43 V N -0.334 119.582 119.914 0.004 0.000 3.141 43 V HA 0.961 5.081 4.120 -0.000 0.000 0.312 43 V C 0.324 176.411 176.094 -0.012 0.000 1.157 43 V CA -0.692 61.605 62.300 -0.004 0.000 1.041 43 V CB 1.346 33.163 31.823 -0.010 0.000 1.071 43 V HN 1.297 nan 8.190 nan 0.000 0.441 44 T N -0.115 114.431 114.554 -0.013 0.000 2.904 44 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 44 T C -2.341 172.342 174.700 -0.029 0.000 1.018 44 T CA -1.142 60.948 62.100 -0.016 0.000 1.075 44 T CB 0.865 69.727 68.868 -0.011 0.000 0.986 44 T HN 0.746 nan 8.240 nan 0.000 0.523 45 P HA 0.359 nan 4.420 nan 0.000 0.276 45 P C 0.369 177.650 177.300 -0.032 0.000 1.261 45 P CA -0.906 62.170 63.100 -0.041 0.000 0.800 45 P CB 0.740 32.417 31.700 -0.037 0.000 1.066 46 K N 0.942 121.321 120.400 -0.035 0.000 3.206 46 K HA 0.033 4.353 4.320 -0.000 0.000 0.284 46 K C 1.619 178.208 176.600 -0.019 0.000 1.082 46 K CA -0.064 56.207 56.287 -0.026 0.000 1.536 46 K CB -0.379 32.104 32.500 -0.028 0.000 1.993 46 K HN 0.178 nan 8.250 nan 0.000 0.646 47 K N 0.120 120.510 120.400 -0.017 0.000 2.125 47 K HA -0.197 4.123 4.320 -0.000 0.000 0.232 47 K C -1.490 175.104 176.600 -0.010 0.000 0.868 47 K CA 2.350 58.629 56.287 -0.012 0.000 1.003 47 K CB -0.977 31.516 32.500 -0.012 0.000 0.615 47 K HN 0.428 nan 8.250 nan 0.000 0.685 48 P HA 0.313 nan 4.420 nan 0.000 0.267 48 P C -1.906 175.390 177.300 -0.006 0.000 1.804 48 P CA -0.402 62.694 63.100 -0.007 0.000 1.191 48 P CB 0.174 31.872 31.700 -0.005 0.000 1.901 49 N N -0.480 118.214 118.700 -0.009 0.000 2.430 49 N HA 0.252 4.992 4.740 -0.000 0.000 0.290 49 N C -0.932 174.573 175.510 -0.008 0.000 1.063 49 N CA -0.567 52.478 53.050 -0.008 0.000 0.883 49 N CB 1.691 40.170 38.487 -0.013 0.000 1.465 49 N HN -0.185 nan 8.380 nan 0.000 0.493 50 S N 1.241 116.939 115.700 -0.003 0.000 2.665 50 S HA 0.758 5.228 4.470 -0.000 0.000 0.230 50 S C -0.555 174.046 174.600 0.002 0.000 1.326 50 S CA -0.413 57.787 58.200 -0.001 0.000 1.055 50 S CB -0.664 62.537 63.200 0.001 0.000 1.178 50 S HN 0.665 nan 8.310 nan 0.000 0.489 51 A N 3.423 126.243 122.820 -0.000 0.000 2.548 51 A HA 0.886 5.206 4.320 -0.000 0.000 0.262 51 A C -0.771 176.816 177.584 0.006 0.000 1.271 51 A CA -0.765 51.276 52.037 0.006 0.000 0.839 51 A CB 0.797 19.801 19.000 0.007 0.000 1.381 51 A HN 0.696 nan 8.150 nan 0.000 0.468 52 L N 0.066 121.297 121.223 0.014 0.000 2.804 52 L HA 0.329 4.669 4.340 -0.000 0.000 0.294 52 L C -0.497 176.391 176.870 0.028 0.000 1.355 52 L CA -0.668 54.182 54.840 0.017 0.000 0.749 52 L CB 0.419 42.492 42.059 0.024 0.000 1.103 52 L HN 0.468 nan 8.230 nan 0.000 0.542 53 R N 1.429 121.940 120.500 0.017 0.000 2.504 53 R HA 0.054 4.394 4.340 -0.000 0.000 0.291 53 R C -0.039 176.313 176.300 0.086 0.000 0.974 53 R CA 0.287 56.419 56.100 0.054 0.000 1.077 53 R CB -0.063 30.191 30.300 -0.077 0.000 0.926 53 R HN 0.040 nan 8.270 nan 0.000 0.407 54 K N 2.046 122.531 120.400 0.142 0.000 2.339 54 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 54 K C -0.118 176.528 176.600 0.077 0.000 1.050 54 K CA -0.135 56.175 56.287 0.040 0.000 0.956 54 K CB 0.702 33.133 32.500 -0.115 0.000 0.990 54 K HN 0.270 nan 8.250 nan 0.000 0.475 55 V N 0.177 120.106 119.914 0.025 0.000 3.417 55 V HA 0.935 5.055 4.120 -0.000 0.000 0.297 55 V C -0.773 175.314 176.094 -0.012 0.000 1.271 55 V CA -1.123 61.200 62.300 0.039 0.000 1.012 55 V CB 1.737 33.582 31.823 0.036 0.000 1.241 55 V HN 0.718 nan 8.190 nan 0.000 0.477 56 A N 0.349 123.172 122.820 0.005 0.000 2.319 56 A HA 0.403 4.723 4.320 -0.000 0.000 0.298 56 A C -0.985 176.601 177.584 0.002 0.000 1.003 56 A CA -0.792 51.245 52.037 -0.000 0.000 0.901 56 A CB 0.281 19.275 19.000 -0.011 0.000 1.042 56 A HN 0.639 nan 8.150 nan 0.000 0.352 57 K N 0.757 121.156 120.400 -0.001 0.000 2.168 57 K HA 0.711 5.031 4.320 -0.000 0.000 0.258 57 K C -0.385 176.202 176.600 -0.021 0.000 1.010 57 K CA -0.451 55.830 56.287 -0.010 0.000 0.929 57 K CB 1.512 34.006 32.500 -0.010 0.000 0.998 57 K HN 0.488 nan 8.250 nan 0.000 0.479 58 V N 1.398 121.291 119.914 -0.035 0.000 3.087 58 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 58 V C -1.102 174.965 176.094 -0.044 0.000 1.187 58 V CA -0.976 61.299 62.300 -0.042 0.000 0.999 58 V CB 2.183 33.981 31.823 -0.040 0.000 1.049 58 V HN 0.597 nan 8.190 nan 0.000 0.431 59 R N 3.343 123.815 120.500 -0.047 0.000 2.248 59 R HA 0.452 4.792 4.340 -0.000 0.000 0.337 59 R C -0.732 175.546 176.300 -0.037 0.000 1.106 59 R CA -0.337 55.741 56.100 -0.036 0.000 0.959 59 R CB -0.305 29.966 30.300 -0.048 0.000 1.075 59 R HN 0.462 nan 8.270 nan 0.000 0.480 60 L N 2.968 124.176 121.223 -0.024 0.000 2.439 60 L HA 0.167 4.507 4.340 -0.000 0.000 0.269 60 L C 0.956 177.807 176.870 -0.033 0.000 1.179 60 L CA 0.232 55.050 54.840 -0.037 0.000 0.828 60 L CB 0.687 42.716 42.059 -0.049 0.000 1.106 60 L HN 0.706 nan 8.230 nan 0.000 0.467 61 T N -1.247 113.281 114.554 -0.043 0.000 4.282 61 T HA 0.200 4.550 4.350 -0.000 0.000 0.231 61 T C 0.597 175.264 174.700 -0.055 0.000 1.004 61 T CA 0.198 62.272 62.100 -0.043 0.000 1.146 61 T CB -0.742 68.102 68.868 -0.041 0.000 1.285 61 T HN 0.727 nan 8.240 nan 0.000 0.971 62 S N -0.883 114.788 115.700 -0.048 0.000 3.813 62 S HA 0.395 4.865 4.470 -0.000 0.000 0.119 62 S C 1.407 176.022 174.600 0.025 0.000 0.833 62 S CA -0.209 57.941 58.200 -0.083 0.000 1.053 62 S CB -0.791 62.268 63.200 -0.235 0.000 1.019 62 S HN 1.618 nan 8.310 nan 0.000 0.693 63 G N 0.889 109.736 108.800 0.079 0.000 2.377 63 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 63 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 63 G C -0.041 175.003 174.900 0.240 0.000 1.039 63 G CA 0.553 45.742 45.100 0.148 0.000 0.625 63 G HN 0.622 nan 8.290 nan 0.000 0.526 64 Y N 1.525 121.802 120.300 -0.038 0.000 2.397 64 Y HA 0.560 5.110 4.550 -0.000 0.000 0.335 64 Y C 0.811 176.670 175.900 -0.069 0.000 1.213 64 Y CA -0.692 57.379 58.100 -0.048 0.000 1.391 64 Y CB 0.807 39.235 38.460 -0.053 0.000 1.293 64 Y HN 0.330 nan 8.280 nan 0.000 0.557 65 E N 2.753 122.984 120.200 0.051 0.000 2.244 65 E HA 0.576 4.926 4.350 -0.000 0.000 0.260 65 E C -1.790 174.790 176.600 -0.034 0.000 0.884 65 E CA -0.641 55.754 56.400 -0.008 0.000 0.777 65 E CB 1.368 31.056 29.700 -0.020 0.000 1.197 65 E HN 0.506 nan 8.360 nan 0.000 0.416 66 V N 1.161 121.035 119.914 -0.067 0.000 3.130 66 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 66 V C -0.026 176.046 176.094 -0.038 0.000 1.158 66 V CA -0.385 61.878 62.300 -0.062 0.000 1.029 66 V CB 1.504 33.237 31.823 -0.149 0.000 1.057 66 V HN 0.733 nan 8.190 nan 0.000 0.436 67 T N 0.882 115.451 114.554 0.024 0.000 2.900 67 T HA 0.710 5.060 4.350 -0.000 0.000 0.307 67 T C 0.096 174.838 174.700 0.069 0.000 1.065 67 T CA 0.231 62.357 62.100 0.043 0.000 1.105 67 T CB 0.917 69.820 68.868 0.059 0.000 0.979 67 T HN 2.179 nan 8.240 nan 0.000 0.544 68 A N 1.879 124.735 122.820 0.060 0.000 2.449 68 A HA 0.583 4.903 4.320 -0.000 0.000 0.302 68 A C -1.348 176.292 177.584 0.094 0.000 1.048 68 A CA -0.926 51.162 52.037 0.084 0.000 0.708 68 A CB 1.233 20.256 19.000 0.037 0.000 1.274 68 A HN 0.858 nan 8.150 nan 0.000 0.410 69 Y N 2.343 122.588 120.300 -0.092 0.000 2.313 69 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 69 Y C -0.540 175.272 175.900 -0.148 0.000 1.071 69 Y CA -1.352 56.631 58.100 -0.195 0.000 1.169 69 Y CB 0.885 39.066 38.460 -0.464 0.000 1.192 69 Y HN 0.453 nan 8.280 nan 0.000 0.487 70 I N 9.672 129.865 120.570 -0.627 0.000 2.241 70 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 70 I C -2.245 173.280 176.117 -0.987 0.000 1.145 70 I CA -2.463 58.459 61.300 -0.630 0.000 1.261 70 I CB -0.162 37.536 38.000 -0.504 0.000 1.475 70 I HN 0.467 nan 8.210 nan 0.000 0.533 71 P HA 0.445 nan 4.420 nan 0.000 0.270 71 P C 0.283 177.333 177.300 -0.417 0.000 1.223 71 P CA 0.028 62.695 63.100 -0.722 0.000 0.785 71 P CB 0.781 32.217 31.700 -0.439 0.000 0.923 72 G N 0.340 109.000 108.800 -0.235 0.000 2.629 72 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 72 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 72 G C -1.045 173.871 174.900 0.027 0.000 1.232 72 G CA -0.821 44.242 45.100 -0.061 0.000 0.803 72 G HN 0.621 nan 8.290 nan 0.000 0.638 73 E N 0.768 121.024 120.200 0.093 0.000 1.996 73 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 73 E C 0.784 177.433 176.600 0.081 0.000 1.092 73 E CA 0.604 57.055 56.400 0.086 0.000 0.862 73 E CB -0.092 29.662 29.700 0.089 0.000 1.066 73 E HN 2.351 nan 8.360 nan 0.000 0.396 74 G N 4.031 112.888 108.800 0.095 0.000 2.850 74 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 74 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 74 G C -0.444 174.551 174.900 0.158 0.000 1.164 74 G CA -0.012 45.164 45.100 0.127 0.000 0.826 74 G HN 0.817 nan 8.290 nan 0.000 0.586 75 H N 0.262 119.324 119.070 -0.014 0.000 3.747 75 H HA 0.775 5.331 4.556 -0.000 0.000 0.343 75 H C 0.206 175.528 175.328 -0.011 0.000 1.692 75 H CA -0.383 55.651 56.048 -0.023 0.000 1.262 75 H CB 1.208 30.944 29.762 -0.044 0.000 1.557 75 H HN 1.107 nan 8.280 nan 0.000 0.722 76 N N 0.717 119.210 118.700 -0.345 0.000 2.805 76 N HA 0.199 4.939 4.740 -0.000 0.000 0.216 76 N C -1.462 173.974 175.510 -0.122 0.000 1.447 76 N CA -0.216 52.644 53.050 -0.317 0.000 0.785 76 N CB 0.272 38.683 38.487 -0.126 0.000 1.458 76 N HN 0.404 nan 8.380 nan 0.000 0.547 77 L N 0.381 121.563 121.223 -0.069 0.000 2.354 77 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 77 L C -0.187 176.736 176.870 0.088 0.000 1.005 77 L CA -0.652 54.261 54.840 0.121 0.000 0.819 77 L CB 2.280 44.500 42.059 0.269 0.000 1.311 77 L HN 0.191 nan 8.230 nan 0.000 0.423 78 Q N 0.524 120.369 119.800 0.076 0.000 2.528 78 Q HA 0.267 4.607 4.340 -0.000 0.000 0.289 78 Q C 0.125 176.186 176.000 0.101 0.000 1.091 78 Q CA -0.918 54.931 55.803 0.077 0.000 0.797 78 Q CB 2.439 31.209 28.738 0.054 0.000 1.466 78 Q HN 0.470 nan 8.270 nan 0.000 0.436 79 E N 0.259 120.532 120.200 0.121 0.000 2.279 79 E HA -0.221 4.129 4.350 -0.000 0.000 0.205 79 E C -0.081 176.618 176.600 0.164 0.000 1.028 79 E CA 1.610 58.103 56.400 0.155 0.000 0.830 79 E CB 0.039 29.871 29.700 0.220 0.000 0.736 79 E HN 0.384 nan 8.360 nan 0.000 0.478 80 H N -1.105 117.968 119.070 0.005 0.000 2.317 80 H HA 0.290 4.846 4.556 -0.000 0.000 0.231 80 H C -1.058 174.269 175.328 -0.001 0.000 1.442 80 H CA -0.244 55.803 56.048 -0.002 0.000 1.336 80 H CB 0.691 30.450 29.762 -0.005 0.000 1.533 80 H HN -0.201 nan 8.280 nan 0.000 0.522 81 S N 1.300 117.032 115.700 0.054 0.000 2.669 81 S HA 0.266 4.736 4.470 -0.000 0.000 0.315 81 S C 0.164 174.767 174.600 0.006 0.000 1.106 81 S CA -0.627 57.599 58.200 0.044 0.000 1.107 81 S CB 1.125 64.360 63.200 0.058 0.000 0.990 81 S HN 0.184 nan 8.310 nan 0.000 0.471 82 V N 4.269 124.174 119.914 -0.014 0.000 2.843 82 V HA 0.446 4.566 4.120 -0.000 0.000 0.305 82 V C 0.473 176.562 176.094 -0.009 0.000 1.065 82 V CA 0.483 62.735 62.300 -0.080 0.000 1.116 82 V CB 1.415 33.135 31.823 -0.173 0.000 0.968 82 V HN 0.663 nan 8.190 nan 0.000 0.487 83 V N 4.966 124.880 119.914 -0.001 0.000 3.153 83 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 83 V C -1.828 174.416 176.094 0.250 0.000 1.550 83 V CA -0.564 61.841 62.300 0.176 0.000 1.027 83 V CB 2.307 34.185 31.823 0.093 0.000 1.071 83 V HN 0.681 nan 8.190 nan 0.000 0.475 84 L N 1.652 123.003 121.223 0.213 0.000 2.370 84 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 84 L C -1.239 175.689 176.870 0.097 0.000 1.002 84 L CA -0.755 54.183 54.840 0.164 0.000 0.818 84 L CB 1.871 43.985 42.059 0.092 0.000 1.325 84 L HN 0.692 nan 8.230 nan 0.000 0.418 85 I N 3.476 124.133 120.570 0.144 0.000 2.412 85 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 85 I C -0.082 176.251 176.117 0.359 0.000 0.987 85 I CA -0.032 61.385 61.300 0.195 0.000 1.180 85 I CB 1.443 39.525 38.000 0.137 0.000 1.340 85 I HN 0.590 nan 8.210 nan 0.000 0.455 86 R N 3.655 124.382 120.500 0.378 0.000 2.843 86 R HA 0.661 5.001 4.340 -0.000 0.000 0.232 86 R C 0.323 176.857 176.300 0.389 0.000 1.305 86 R CA -0.543 55.866 56.100 0.515 0.000 1.096 86 R CB 1.129 31.624 30.300 0.325 0.000 1.455 86 R HN 0.733 nan 8.270 nan 0.000 0.520 87 G N -0.248 108.704 108.800 0.253 0.000 3.678 87 G HA2 0.269 4.229 3.960 -0.000 0.000 0.287 87 G HA3 0.269 4.229 3.960 -0.000 0.000 0.287 87 G C 0.030 174.954 174.900 0.041 0.000 1.280 87 G CA -0.121 45.039 45.100 0.100 0.000 1.118 87 G HN 0.630 nan 8.290 nan 0.000 0.563 88 G N 0.470 109.328 108.800 0.097 0.000 2.606 88 G HA2 0.732 4.692 3.960 -0.000 0.000 0.262 88 G HA3 0.732 4.692 3.960 -0.000 0.000 0.262 88 G C -0.382 174.622 174.900 0.173 0.000 1.394 88 G CA -0.973 44.153 45.100 0.045 0.000 1.044 88 G HN 0.770 nan 8.290 nan 0.000 0.553 89 R N -2.848 117.843 120.500 0.319 0.000 2.858 89 R HA 0.353 4.693 4.340 -0.000 0.000 0.252 89 R C -2.012 174.412 176.300 0.207 0.000 1.063 89 R CA -0.668 55.541 56.100 0.181 0.000 0.955 89 R CB 0.633 30.938 30.300 0.008 0.000 1.259 89 R HN 0.431 nan 8.270 nan 0.000 0.477 90 V N 3.504 123.428 119.914 0.017 0.000 2.284 90 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 90 V C 0.474 176.528 176.094 -0.065 0.000 1.084 90 V CA -0.584 61.665 62.300 -0.086 0.000 0.894 90 V CB 0.848 32.465 31.823 -0.343 0.000 1.119 90 V HN 0.737 nan 8.190 nan 0.000 0.484 91 K N 2.900 123.287 120.400 -0.023 0.000 3.156 91 K HA -0.065 4.255 4.320 -0.000 0.000 0.276 91 K C 0.633 177.210 176.600 -0.038 0.000 0.852 91 K CA 0.826 57.098 56.287 -0.025 0.000 1.083 91 K CB -0.672 31.822 32.500 -0.009 0.000 1.018 91 K HN 0.730 nan 8.250 nan 0.000 0.444 92 D N -1.568 118.793 120.400 -0.064 0.000 2.204 92 D HA 0.121 4.761 4.640 -0.000 0.000 0.337 92 D C -0.741 175.512 176.300 -0.078 0.000 1.054 92 D CA -0.028 53.932 54.000 -0.067 0.000 0.869 92 D CB 0.471 41.223 40.800 -0.080 0.000 1.548 92 D HN 0.171 nan 8.370 nan 0.000 0.530 93 L N 1.910 123.073 121.223 -0.100 0.000 2.325 93 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 93 L C -2.357 174.476 176.870 -0.061 0.000 1.004 93 L CA -2.021 52.764 54.840 -0.092 0.000 0.823 93 L CB 1.810 43.785 42.059 -0.140 0.000 1.236 93 L HN -0.182 nan 8.230 nan 0.000 0.415 94 P HA 0.113 nan 4.420 nan 0.000 0.264 94 P C 0.859 178.152 177.300 -0.012 0.000 1.193 94 P CA 0.711 63.797 63.100 -0.024 0.000 0.763 94 P CB 1.058 32.748 31.700 -0.018 0.000 0.810 95 G N 2.013 110.812 108.800 -0.001 0.000 2.640 95 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 95 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 95 G C 0.176 175.105 174.900 0.050 0.000 1.222 95 G CA 0.046 45.161 45.100 0.026 0.000 0.729 95 G HN 0.533 nan 8.290 nan 0.000 0.516 96 V N 2.141 122.070 119.914 0.024 0.000 2.568 96 V HA 0.155 4.275 4.120 -0.000 0.000 0.270 96 V C 1.459 177.574 176.094 0.035 0.000 0.963 96 V CA 1.635 63.958 62.300 0.038 0.000 1.161 96 V CB -0.107 31.680 31.823 -0.061 0.000 0.969 96 V HN 0.510 nan 8.190 nan 0.000 0.464 97 R N 3.234 123.787 120.500 0.088 0.000 2.613 97 R HA 0.367 4.707 4.340 -0.000 0.000 0.361 97 R C -1.168 174.876 176.300 -0.426 0.000 1.072 97 R CA -0.111 55.876 56.100 -0.190 0.000 1.089 97 R CB 0.618 30.705 30.300 -0.356 0.000 1.343 97 R HN 0.696 nan 8.270 nan 0.000 0.571 98 Y N -1.658 118.722 120.300 0.134 0.000 2.521 98 Y HA 0.311 4.861 4.550 -0.000 0.000 0.332 98 Y C -0.294 175.738 175.900 0.220 0.000 1.121 98 Y CA -1.266 56.950 58.100 0.193 0.000 1.037 98 Y CB 0.965 39.507 38.460 0.136 0.000 1.330 98 Y HN -0.019 nan 8.280 nan 0.000 0.452 99 H N 1.439 120.665 119.070 0.260 0.000 2.567 99 H HA 0.633 5.189 4.556 -0.000 0.000 0.345 99 H C -0.572 174.817 175.328 0.101 0.000 1.169 99 H CA -0.843 55.311 56.048 0.176 0.000 1.227 99 H CB 1.364 31.202 29.762 0.127 0.000 1.607 99 H HN 0.545 nan 8.280 nan 0.000 0.534 100 I N 1.605 122.241 120.570 0.111 0.000 2.365 100 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 100 I C -0.008 176.099 176.117 -0.017 0.000 1.004 100 I CA -0.687 60.630 61.300 0.028 0.000 1.311 100 I CB 1.212 39.183 38.000 -0.049 0.000 1.401 100 I HN 0.274 nan 8.210 nan 0.000 0.491 101 V N 6.994 126.884 119.914 -0.040 0.000 2.220 101 V HA -0.015 4.105 4.120 -0.000 0.000 0.236 101 V C 1.067 177.083 176.094 -0.130 0.000 1.314 101 V CA -0.122 62.098 62.300 -0.133 0.000 1.349 101 V CB -1.152 30.519 31.823 -0.253 0.000 1.428 101 V HN 0.562 nan 8.190 nan 0.000 0.495 102 R N 3.238 123.655 120.500 -0.137 0.000 2.936 102 R HA 0.113 4.453 4.340 -0.000 0.000 0.361 102 R C 1.143 177.378 176.300 -0.108 0.000 0.873 102 R CA 0.909 56.925 56.100 -0.140 0.000 1.041 102 R CB -0.615 29.545 30.300 -0.232 0.000 0.924 102 R HN 0.890 nan 8.270 nan 0.000 0.401 103 G N 1.574 110.321 108.800 -0.089 0.000 3.382 103 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 103 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 103 G C -0.588 174.240 174.900 -0.119 0.000 1.025 103 G CA -0.080 44.970 45.100 -0.084 0.000 0.869 103 G HN 0.380 nan 8.290 nan 0.000 0.458 104 V N 1.678 121.479 119.914 -0.189 0.000 2.713 104 V HA 0.778 4.898 4.120 -0.000 0.000 0.307 104 V C 0.736 176.700 176.094 -0.216 0.000 1.052 104 V CA -0.167 61.936 62.300 -0.329 0.000 0.967 104 V CB 0.593 32.037 31.823 -0.631 0.000 1.019 104 V HN 0.584 nan 8.190 nan 0.000 0.459 105 Y N 0.748 121.029 120.300 -0.030 0.000 2.916 105 Y HA -0.364 4.186 4.550 -0.000 0.000 0.465 105 Y C 1.492 177.384 175.900 -0.012 0.000 1.210 105 Y CA 0.605 58.694 58.100 -0.019 0.000 2.457 105 Y CB -1.191 37.257 38.460 -0.020 0.000 1.246 105 Y HN 0.646 nan 8.280 nan 0.000 0.635 106 D N 1.052 121.572 120.400 0.201 0.000 2.309 106 D HA 0.179 4.819 4.640 -0.000 0.000 0.212 106 D C 0.730 177.074 176.300 0.074 0.000 0.968 106 D CA 1.116 55.176 54.000 0.100 0.000 0.882 106 D CB -0.290 40.556 40.800 0.076 0.000 0.918 106 D HN 0.643 nan 8.370 nan 0.000 0.503 107 A N 0.289 123.158 122.820 0.082 0.000 2.507 107 A HA 0.502 4.822 4.320 -0.000 0.000 0.235 107 A C 0.446 178.040 177.584 0.018 0.000 1.070 107 A CA 0.245 52.307 52.037 0.043 0.000 0.768 107 A CB 0.250 19.261 19.000 0.018 0.000 1.011 107 A HN 0.206 nan 8.150 nan 0.000 0.502 108 A N 0.782 123.609 122.820 0.012 0.000 2.344 108 A HA 0.829 5.149 4.320 -0.000 0.000 0.307 108 A C 0.509 178.095 177.584 0.002 0.000 1.151 108 A CA -0.162 51.877 52.037 0.004 0.000 0.842 108 A CB 0.801 19.805 19.000 0.005 0.000 1.350 108 A HN 1.808 nan 8.150 nan 0.000 0.459 109 G N -1.008 107.796 108.800 0.007 0.000 2.476 109 G HA2 0.503 4.463 3.960 -0.000 0.000 0.286 109 G HA3 0.503 4.463 3.960 -0.000 0.000 0.286 109 G C -0.466 174.457 174.900 0.038 0.000 1.177 109 G CA -0.329 44.784 45.100 0.021 0.000 0.870 109 G HN 0.844 nan 8.290 nan 0.000 0.528 110 V N 1.200 121.157 119.914 0.072 0.000 2.530 110 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 110 V C 0.808 176.937 176.094 0.058 0.000 1.048 110 V CA -0.711 61.641 62.300 0.086 0.000 0.997 110 V CB 1.106 33.030 31.823 0.168 0.000 0.987 110 V HN 0.772 nan 8.190 nan 0.000 0.477 111 K N 3.729 124.155 120.400 0.043 0.000 2.412 111 K HA 0.033 4.353 4.320 -0.000 0.000 0.281 111 K C 0.192 176.807 176.600 0.025 0.000 1.027 111 K CA -0.079 56.225 56.287 0.027 0.000 0.989 111 K CB 0.128 32.640 32.500 0.020 0.000 0.935 111 K HN 0.815 nan 8.250 nan 0.000 0.475 112 D N 0.912 121.321 120.400 0.015 0.000 2.860 112 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 112 D C -0.443 175.858 176.300 0.002 0.000 1.169 112 D CA 0.971 54.975 54.000 0.007 0.000 0.737 112 D CB -0.762 40.042 40.800 0.007 0.000 1.080 112 D HN 0.476 nan 8.370 nan 0.000 0.424 113 R N 0.982 121.485 120.500 0.004 0.000 2.347 113 R HA 0.265 4.605 4.340 -0.000 0.000 0.304 113 R C 0.882 177.156 176.300 -0.042 0.000 1.072 113 R CA 0.267 56.354 56.100 -0.022 0.000 0.980 113 R CB 0.491 30.774 30.300 -0.027 0.000 0.986 113 R HN 0.065 nan 8.270 nan 0.000 0.448 114 K N 2.607 122.976 120.400 -0.050 0.000 2.402 114 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 114 K C 0.552 177.115 176.600 -0.062 0.000 1.056 114 K CA -0.304 55.955 56.287 -0.047 0.000 1.069 114 K CB 0.615 33.097 32.500 -0.030 0.000 0.888 114 K HN 0.341 nan 8.250 nan 0.000 0.546 115 K N 1.089 121.434 120.400 -0.091 0.000 4.047 115 K HA 0.266 4.586 4.320 -0.000 0.000 0.172 115 K C 0.284 176.804 176.600 -0.134 0.000 1.146 115 K CA 0.054 56.282 56.287 -0.098 0.000 1.760 115 K CB -0.150 32.291 32.500 -0.097 0.000 2.442 115 K HN -0.180 nan 8.250 nan 0.000 0.539 116 S N 1.703 117.293 115.700 -0.184 0.000 2.533 116 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 116 S C 0.573 174.972 174.600 -0.335 0.000 1.304 116 S CA 0.138 58.210 58.200 -0.213 0.000 1.063 116 S CB 0.359 63.428 63.200 -0.218 0.000 0.881 116 S HN 0.293 nan 8.310 nan 0.000 0.493 117 R N 0.727 121.109 120.500 -0.197 0.000 2.478 117 R HA 0.150 4.490 4.340 -0.000 0.000 0.377 117 R C 1.515 177.821 176.300 0.009 0.000 0.853 117 R CA -0.026 55.992 56.100 -0.136 0.000 1.113 117 R CB -0.321 29.930 30.300 -0.081 0.000 1.725 117 R HN 0.569 nan 8.270 nan 0.000 0.524 118 S N 1.153 116.862 115.700 0.014 0.000 2.400 118 S HA -0.119 4.351 4.470 -0.000 0.000 0.232 118 S C 0.677 175.335 174.600 0.096 0.000 1.025 118 S CA 1.497 59.722 58.200 0.043 0.000 0.993 118 S CB 0.186 63.407 63.200 0.036 0.000 0.808 118 S HN 0.175 nan 8.310 nan 0.000 0.478 119 K N -1.526 119.010 120.400 0.226 0.000 2.450 119 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 119 K C 0.103 176.994 176.600 0.484 0.000 1.056 119 K CA -0.400 56.052 56.287 0.275 0.000 0.974 119 K CB -0.164 32.503 32.500 0.279 0.000 1.334 119 K HN 0.040 nan 8.250 nan 0.000 0.516 120 Y N -0.976 119.306 120.300 -0.030 0.000 4.155 120 Y HA -0.262 4.288 4.550 -0.000 0.000 0.345 120 Y C 1.166 177.047 175.900 -0.031 0.000 1.140 120 Y CA 1.381 59.466 58.100 -0.025 0.000 2.047 120 Y CB -2.277 36.175 38.460 -0.013 0.000 0.946 120 Y HN 0.896 nan 8.280 nan 0.000 0.456 121 G N 0.155 109.031 108.800 0.126 0.000 2.296 121 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 121 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 121 G C 0.185 175.113 174.900 0.045 0.000 1.014 121 G CA 0.784 45.912 45.100 0.047 0.000 0.812 121 G HN 0.696 nan 8.290 nan 0.000 0.508 122 T N 2.709 117.305 114.554 0.069 0.000 2.978 122 T HA 0.313 4.663 4.350 -0.000 0.000 0.278 122 T C 0.952 175.659 174.700 0.012 0.000 0.945 122 T CA -0.199 61.924 62.100 0.038 0.000 1.070 122 T CB 0.497 69.385 68.868 0.033 0.000 0.948 122 T HN 0.319 nan 8.240 nan 0.000 0.617 123 K N 2.232 122.636 120.400 0.006 0.000 2.619 123 K HA -0.106 4.214 4.320 -0.000 0.000 0.278 123 K C 0.623 177.219 176.600 -0.005 0.000 0.969 123 K CA 0.083 56.369 56.287 -0.002 0.000 1.042 123 K CB 0.315 32.813 32.500 -0.003 0.000 0.845 123 K HN 0.420 nan 8.250 nan 0.000 0.497 124 K N 4.978 125.373 120.400 -0.008 0.000 2.307 124 K HA 0.033 4.353 4.320 -0.000 0.000 0.285 124 K C -2.040 174.555 176.600 -0.009 0.000 1.073 124 K CA -1.090 55.190 56.287 -0.010 0.000 0.996 124 K CB -0.136 32.358 32.500 -0.010 0.000 0.994 124 K HN 0.273 nan 8.250 nan 0.000 0.452 125 P HA -0.024 nan 4.420 nan 0.000 0.262 125 P C -0.876 176.419 177.300 -0.007 0.000 1.199 125 P CA -0.212 62.883 63.100 -0.007 0.000 0.763 125 P CB 0.741 32.436 31.700 -0.008 0.000 0.790 126 K N 4.112 124.508 120.400 -0.006 0.000 2.416 126 K HA 0.042 4.362 4.320 -0.000 0.000 0.283 126 K C 0.484 177.081 176.600 -0.005 0.000 1.037 126 K CA 0.101 56.385 56.287 -0.006 0.000 0.995 126 K CB -0.014 32.483 32.500 -0.005 0.000 0.938 126 K HN 0.335 nan 8.250 nan 0.000 0.475 127 E N 2.184 122.381 120.200 -0.006 0.000 2.565 127 E HA -0.066 4.284 4.350 -0.000 0.000 0.268 127 E C -0.334 176.263 176.600 -0.004 0.000 1.000 127 E CA 0.726 57.123 56.400 -0.005 0.000 0.964 127 E CB 0.367 30.064 29.700 -0.005 0.000 0.955 127 E HN 0.570 nan 8.360 nan 0.000 0.459 128 A N 0.716 123.534 122.820 -0.004 0.000 3.045 128 A HA 0.577 4.897 4.320 -0.000 0.000 0.244 128 A C -0.215 177.367 177.584 -0.003 0.000 0.917 128 A CA 0.465 52.499 52.037 -0.003 0.000 1.075 128 A CB 0.236 19.235 19.000 -0.003 0.000 1.202 128 A HN 0.612 nan 8.150 nan 0.000 0.486 129 A N 0.000 122.818 122.820 -0.003 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