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 2uxd_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 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N -1.484 113.069 114.554 -0.002 0.000 2.748 6 T HA 0.216 4.566 4.350 0.000 0.000 0.304 6 T C 1.276 175.975 174.700 -0.002 0.000 1.041 6 T CA -0.576 61.523 62.100 -0.001 0.000 1.033 6 T CB 0.398 69.265 68.868 -0.001 0.000 0.995 6 T HN 0.270 nan 8.240 nan 0.000 0.536 7 I N 1.324 121.893 120.570 -0.002 0.000 2.315 7 I HA -0.094 4.076 4.170 0.000 0.000 0.248 7 I C 2.452 178.568 176.117 -0.001 0.000 1.117 7 I CA 1.336 62.635 61.300 -0.002 0.000 1.404 7 I CB -1.592 36.407 38.000 -0.002 0.000 1.071 7 I HN 0.764 nan 8.210 nan 0.000 0.419 8 N N 0.880 119.579 118.700 -0.001 0.000 2.166 8 N HA -0.202 4.538 4.740 0.000 0.000 0.186 8 N C 1.846 177.355 175.510 -0.001 0.000 1.019 8 N CA 1.272 54.321 53.050 -0.001 0.000 0.856 8 N CB 0.061 38.547 38.487 -0.001 0.000 0.993 8 N HN 0.380 nan 8.380 nan 0.000 0.426 9 Q N -0.254 119.545 119.800 -0.001 0.000 2.050 9 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 9 Q C 2.084 178.083 176.000 -0.001 0.000 0.980 9 Q CA 1.198 57.001 55.803 -0.001 0.000 0.840 9 Q CB -0.184 28.554 28.738 -0.001 0.000 0.898 9 Q HN 0.411 nan 8.270 nan 0.000 0.424 10 L N -0.010 121.212 121.223 -0.002 0.000 2.131 10 L HA -0.158 4.182 4.340 0.000 0.000 0.210 10 L C 2.213 179.082 176.870 -0.002 0.000 1.092 10 L CA 0.616 55.455 54.840 -0.002 0.000 0.759 10 L CB -0.275 41.783 42.059 -0.002 0.000 0.903 10 L HN 0.056 nan 8.230 nan 0.000 0.435 11 V N -0.242 119.671 119.914 -0.001 0.000 3.141 11 V HA -0.144 3.976 4.120 0.000 0.000 0.265 11 V C 2.191 178.284 176.094 -0.001 0.000 1.126 11 V CA 1.412 63.712 62.300 -0.001 0.000 1.141 11 V CB -0.597 31.225 31.823 -0.001 0.000 0.743 11 V HN 0.456 nan 8.190 nan 0.000 0.492 12 R N -1.332 119.168 120.500 -0.001 0.000 2.257 12 R HA 0.185 4.525 4.340 0.000 0.000 0.195 12 R C 1.920 178.219 176.300 -0.001 0.000 0.921 12 R CA -0.026 56.073 56.100 -0.001 0.000 1.069 12 R CB 0.025 30.324 30.300 -0.001 0.000 1.115 12 R HN 0.247 nan 8.270 nan 0.000 0.571 13 K N 0.373 120.772 120.400 -0.001 0.000 2.240 13 K HA 0.221 4.541 4.320 0.000 0.000 0.202 13 K C 0.918 177.517 176.600 -0.002 0.000 1.053 13 K CA 1.044 57.331 56.287 -0.001 0.000 0.973 13 K CB 0.138 32.637 32.500 -0.001 0.000 0.924 13 K HN 0.270 nan 8.250 nan 0.000 0.477 14 G N 2.665 111.464 108.800 -0.002 0.000 2.814 14 G HA2 -0.219 3.741 3.960 0.000 0.000 0.677 14 G HA3 -0.219 3.741 3.960 0.000 0.000 0.677 14 G C -0.679 174.220 174.900 -0.002 0.000 1.429 14 G CA -0.573 44.525 45.100 -0.002 0.000 0.868 14 G HN 0.075 nan 8.290 nan 0.000 0.553 15 R N 0.212 120.710 120.500 -0.003 0.000 2.546 15 R HA 0.483 4.823 4.340 0.000 0.000 0.266 15 R C 0.449 176.747 176.300 -0.003 0.000 1.086 15 R CA -0.465 55.633 56.100 -0.003 0.000 1.160 15 R CB 0.750 31.048 30.300 -0.003 0.000 1.138 15 R HN 0.787 nan 8.270 nan 0.000 0.567 16 E N 1.583 121.781 120.200 -0.003 0.000 2.092 16 E HA 0.112 4.462 4.350 0.000 0.000 0.271 16 E C -0.944 175.654 176.600 -0.004 0.000 0.919 16 E CA -0.688 55.710 56.400 -0.003 0.000 0.760 16 E CB 0.854 30.552 29.700 -0.003 0.000 1.106 16 E HN 0.109 nan 8.360 nan 0.000 0.408 17 K N 3.035 123.433 120.400 -0.004 0.000 2.453 17 K HA 0.051 4.371 4.320 0.000 0.000 0.280 17 K C -0.981 175.615 176.600 -0.005 0.000 1.045 17 K CA -0.032 56.252 56.287 -0.005 0.000 1.059 17 K CB 0.559 33.056 32.500 -0.005 0.000 0.901 17 K HN 0.290 nan 8.250 nan 0.000 0.475 18 V N 6.331 126.242 119.914 -0.006 0.000 2.498 18 V HA 0.279 4.399 4.120 0.000 0.000 0.279 18 V C 0.180 176.270 176.094 -0.008 0.000 1.048 18 V CA -0.405 61.891 62.300 -0.007 0.000 0.967 18 V CB 1.060 32.878 31.823 -0.008 0.000 0.988 18 V HN 0.667 nan 8.190 nan 0.000 0.473 19 R N 4.129 124.625 120.500 -0.008 0.000 2.275 19 R HA 0.449 4.789 4.340 0.000 0.000 0.326 19 R C -0.479 175.815 176.300 -0.010 0.000 0.973 19 R CA -0.663 55.431 56.100 -0.009 0.000 0.854 19 R CB 1.345 31.641 30.300 -0.007 0.000 1.156 19 R HN 0.583 nan 8.270 nan 0.000 0.487 20 K N 2.291 122.683 120.400 -0.014 0.000 2.258 20 K HA 0.130 4.450 4.320 0.000 0.000 0.264 20 K C -0.137 176.453 176.600 -0.016 0.000 1.007 20 K CA 0.030 56.308 56.287 -0.016 0.000 0.941 20 K CB 0.762 33.249 32.500 -0.021 0.000 0.966 20 K HN 0.285 nan 8.250 nan 0.000 0.480 21 K N 1.156 121.547 120.400 -0.016 0.000 2.206 21 K HA 0.112 4.432 4.320 0.000 0.000 0.264 21 K C -0.342 176.245 176.600 -0.022 0.000 0.967 21 K CA -0.426 55.853 56.287 -0.014 0.000 0.844 21 K CB 1.834 34.331 32.500 -0.005 0.000 1.099 21 K HN 0.470 nan 8.250 nan 0.000 0.441 22 S N 1.892 117.577 115.700 -0.025 0.000 2.593 22 S HA -0.076 4.394 4.470 0.000 0.000 0.300 22 S C 0.618 175.190 174.600 -0.047 0.000 1.267 22 S CA 0.416 58.592 58.200 -0.041 0.000 1.065 22 S CB 0.273 63.449 63.200 -0.040 0.000 0.807 22 S HN 0.521 nan 8.310 nan 0.000 0.499 23 K N 2.873 123.227 120.400 -0.076 0.000 2.417 23 K HA 0.216 4.536 4.320 0.000 0.000 0.196 23 K C -0.710 175.797 176.600 -0.155 0.000 1.023 23 K CA 0.098 56.328 56.287 -0.095 0.000 1.122 23 K CB 0.516 32.951 32.500 -0.108 0.000 0.850 23 K HN 0.407 nan 8.250 nan 0.000 0.521 24 V N 2.091 121.916 119.914 -0.150 0.000 2.763 24 V HA 0.130 4.250 4.120 0.000 0.000 0.257 24 V C -2.771 173.278 176.094 -0.074 0.000 0.906 24 V CA -1.214 60.947 62.300 -0.231 0.000 0.894 24 V CB 1.508 33.122 31.823 -0.348 0.000 1.052 24 V HN -0.031 nan 8.190 nan 0.000 0.491 25 P HA 0.257 nan 4.420 nan 0.000 0.249 25 P C 0.655 177.938 177.300 -0.029 0.000 1.737 25 P CA 0.235 63.329 63.100 -0.011 0.000 1.128 25 P CB 0.585 32.294 31.700 0.016 0.000 1.942 26 A N 3.007 125.829 122.820 0.004 0.000 2.415 26 A HA 0.248 4.568 4.320 0.000 0.000 0.248 26 A C 0.471 178.012 177.584 -0.072 0.000 1.299 26 A CA -0.381 51.677 52.037 0.036 0.000 0.899 26 A CB -0.822 18.219 19.000 0.068 0.000 0.997 26 A HN 0.461 nan 8.150 nan 0.000 0.506 27 L N -0.757 120.380 121.223 -0.143 0.000 2.277 27 L HA -0.300 4.040 4.340 0.000 0.000 0.426 27 L C 0.798 177.628 176.870 -0.068 0.000 1.004 27 L CA 1.639 56.399 54.840 -0.134 0.000 1.153 27 L CB -1.056 40.901 42.059 -0.169 0.000 0.484 27 L HN 0.867 nan 8.230 nan 0.000 0.512 28 K N 2.715 123.084 120.400 -0.051 0.000 3.472 28 K HA -0.215 4.105 4.320 0.000 0.000 0.315 28 K C 1.200 177.774 176.600 -0.043 0.000 1.320 28 K CA 1.752 58.018 56.287 -0.034 0.000 0.962 28 K CB -1.757 30.731 32.500 -0.020 0.000 1.251 28 K HN 2.587 nan 8.250 nan 0.000 0.443 29 G N -0.343 108.424 108.800 -0.056 0.000 2.230 29 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 29 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 29 G C 0.484 175.335 174.900 -0.082 0.000 0.987 29 G CA 1.222 46.280 45.100 -0.071 0.000 0.664 29 G HN 1.542 nan 8.290 nan 0.000 0.539 30 A N 0.801 123.587 122.820 -0.056 0.000 2.611 30 A HA 0.255 4.575 4.320 0.000 0.000 0.239 30 A C 0.470 177.981 177.584 -0.122 0.000 0.995 30 A CA 0.858 52.867 52.037 -0.047 0.000 0.813 30 A CB 0.272 19.275 19.000 0.005 0.000 0.880 30 A HN 0.410 nan 8.150 nan 0.000 0.481 31 P HA -0.050 nan 4.420 nan 0.000 0.221 31 P C -0.097 176.631 177.300 -0.952 0.000 1.145 31 P CA 1.335 64.108 63.100 -0.546 0.000 0.795 31 P CB -0.078 31.327 31.700 -0.491 0.000 0.775 32 F N -1.733 118.229 119.950 0.021 0.000 2.628 32 F HA 0.538 5.065 4.527 0.000 0.000 0.309 32 F C 0.257 176.090 175.800 0.056 0.000 1.108 32 F CA -1.087 56.937 58.000 0.040 0.000 0.971 32 F CB 1.580 40.595 39.000 0.024 0.000 1.279 32 F HN -0.406 nan 8.300 nan 0.000 0.441 33 R N 1.505 122.165 120.500 0.266 0.000 2.686 33 R HA 0.655 4.995 4.340 0.000 0.000 0.286 33 R C -1.107 175.302 176.300 0.182 0.000 0.969 33 R CA -0.797 55.408 56.100 0.175 0.000 0.898 33 R CB 1.898 32.266 30.300 0.113 0.000 1.183 33 R HN 0.778 nan 8.270 nan 0.000 0.456 34 R N 1.509 122.105 120.500 0.160 0.000 2.500 34 R HA 0.683 5.023 4.340 0.000 0.000 0.277 34 R C -0.485 175.874 176.300 0.099 0.000 1.026 34 R CA -0.071 56.131 56.100 0.170 0.000 1.058 34 R CB 1.285 31.680 30.300 0.159 0.000 1.078 34 R HN 0.816 nan 8.270 nan 0.000 0.509 35 G N 0.498 109.353 108.800 0.091 0.000 3.085 35 G HA2 0.439 4.399 3.960 0.000 0.000 0.264 35 G HA3 0.439 4.399 3.960 0.000 0.000 0.264 35 G C -0.849 174.073 174.900 0.037 0.000 1.206 35 G CA -0.290 44.840 45.100 0.050 0.000 0.809 35 G HN 0.440 nan 8.290 nan 0.000 0.592 36 V N -1.809 118.119 119.914 0.023 0.000 4.197 36 V HA 0.419 4.539 4.120 0.000 0.000 0.176 36 V C -0.021 176.078 176.094 0.008 0.000 1.208 36 V CA 0.486 62.798 62.300 0.019 0.000 1.306 36 V CB 0.842 32.667 31.823 0.003 0.000 1.585 36 V HN 1.169 nan 8.190 nan 0.000 0.552 37 C N 0.754 120.037 119.300 -0.027 0.000 3.106 37 C HA 0.012 4.472 4.460 0.000 0.000 0.324 37 C C 1.395 176.337 174.990 -0.081 0.000 0.955 37 C CA -0.123 58.873 59.018 -0.037 0.000 1.672 37 C CB -1.210 26.524 27.740 -0.010 0.000 1.747 37 C HN 0.669 nan 8.230 nan 0.000 0.347 38 T N 0.748 115.261 114.554 -0.069 0.000 2.737 38 T HA 0.076 4.426 4.350 0.000 0.000 0.265 38 T C 1.016 175.677 174.700 -0.064 0.000 1.038 38 T CA 2.167 64.220 62.100 -0.078 0.000 1.144 38 T CB 0.084 68.920 68.868 -0.054 0.000 0.866 38 T HN 1.381 nan 8.240 nan 0.000 0.434 39 V N -2.350 117.539 119.914 -0.042 0.000 3.076 39 V HA 0.783 4.904 4.120 0.000 0.000 0.311 39 V C -1.078 175.007 176.094 -0.015 0.000 1.346 39 V CA -0.913 61.372 62.300 -0.026 0.000 1.056 39 V CB 2.313 34.124 31.823 -0.020 0.000 1.093 39 V HN -0.172 nan 8.190 nan 0.000 0.468 40 V N 1.159 121.072 119.914 -0.001 0.000 2.965 40 V HA 0.394 4.514 4.120 0.000 0.000 0.403 40 V C 0.633 176.731 176.094 0.007 0.000 1.393 40 V CA -0.003 62.302 62.300 0.008 0.000 1.554 40 V CB 0.180 32.043 31.823 0.066 0.000 1.360 40 V HN 0.993 nan 8.190 nan 0.000 0.657 41 R N 0.543 121.037 120.500 -0.009 0.000 3.372 41 R HA 0.250 4.590 4.340 0.000 0.000 0.245 41 R C -0.063 176.226 176.300 -0.017 0.000 1.061 41 R CA 0.862 56.958 56.100 -0.007 0.000 1.113 41 R CB 0.393 30.689 30.300 -0.007 0.000 0.921 41 R HN 0.419 nan 8.270 nan 0.000 0.485 42 T N -0.184 114.365 114.554 -0.009 0.000 2.900 42 T HA 0.486 4.836 4.350 0.000 0.000 0.303 42 T C -1.441 173.262 174.700 0.004 0.000 1.142 42 T CA -0.676 61.418 62.100 -0.010 0.000 1.007 42 T CB 2.037 70.906 68.868 0.002 0.000 1.156 42 T HN 0.306 nan 8.240 nan 0.000 0.490 43 V N 1.747 121.669 119.914 0.014 0.000 2.962 43 V HA 0.689 4.809 4.120 0.000 0.000 0.313 43 V C 0.202 176.319 176.094 0.038 0.000 1.099 43 V CA -1.135 61.184 62.300 0.031 0.000 0.971 43 V CB 2.161 34.014 31.823 0.050 0.000 1.028 43 V HN 1.083 nan 8.190 nan 0.000 0.430 44 T N 1.312 115.887 114.554 0.035 0.000 2.743 44 T HA 0.553 4.903 4.350 0.000 0.000 0.293 44 T C -2.341 172.382 174.700 0.038 0.000 0.945 44 T CA -1.672 60.447 62.100 0.033 0.000 1.030 44 T CB 0.966 69.849 68.868 0.025 0.000 0.912 44 T HN 0.454 nan 8.240 nan 0.000 0.483 45 P HA 0.114 nan 4.420 nan 0.000 0.267 45 P C 0.057 177.375 177.300 0.031 0.000 1.195 45 P CA -0.388 62.736 63.100 0.040 0.000 0.773 45 P CB 0.527 32.250 31.700 0.038 0.000 0.837 46 K N 1.784 122.201 120.400 0.028 0.000 2.179 46 K HA 0.140 4.460 4.320 0.000 0.000 0.238 46 K C 1.112 177.723 176.600 0.017 0.000 1.033 46 K CA -0.498 55.802 56.287 0.022 0.000 0.926 46 K CB 0.317 32.829 32.500 0.021 0.000 1.151 46 K HN 0.252 nan 8.250 nan 0.000 0.492 47 K N -0.746 119.663 120.400 0.014 0.000 2.227 47 K HA -0.274 4.046 4.320 0.000 0.000 0.199 47 K C -0.788 175.819 176.600 0.011 0.000 0.720 47 K CA 2.613 58.906 56.287 0.011 0.000 1.122 47 K CB -1.763 30.743 32.500 0.009 0.000 0.940 47 K HN 0.640 nan 8.250 nan 0.000 0.659 48 P HA 0.084 nan 4.420 nan 0.000 0.244 48 P C -0.241 177.066 177.300 0.012 0.000 1.191 48 P CA 0.511 63.617 63.100 0.010 0.000 0.829 48 P CB 0.223 31.927 31.700 0.008 0.000 1.008 49 N N -0.082 118.627 118.700 0.015 0.000 2.379 49 N HA 0.334 5.074 4.740 0.000 0.000 0.260 49 N C -0.495 175.027 175.510 0.020 0.000 1.254 49 N CA -0.017 53.044 53.050 0.018 0.000 0.958 49 N CB 0.493 38.993 38.487 0.022 0.000 1.208 49 N HN -0.092 nan 8.380 nan 0.000 0.532 50 S N -0.774 114.940 115.700 0.023 0.000 2.548 50 S HA 0.688 5.158 4.470 0.000 0.000 0.278 50 S C -1.535 173.081 174.600 0.028 0.000 1.150 50 S CA -0.109 58.105 58.200 0.024 0.000 0.907 50 S CB 1.153 64.364 63.200 0.019 0.000 1.108 50 S HN 0.855 nan 8.310 nan 0.000 0.459 51 A N 3.041 125.880 122.820 0.031 0.000 3.705 51 A HA 0.616 4.936 4.320 0.000 0.000 0.256 51 A C -2.434 175.172 177.584 0.036 0.000 0.983 51 A CA -0.623 51.434 52.037 0.034 0.000 0.545 51 A CB 0.009 19.035 19.000 0.044 0.000 1.717 51 A HN 1.000 nan 8.150 nan 0.000 0.845 52 L N 0.470 121.717 121.223 0.040 0.000 2.617 52 L HA 0.479 4.819 4.340 0.000 0.000 0.259 52 L C -0.515 176.376 176.870 0.036 0.000 0.995 52 L CA -0.504 54.357 54.840 0.034 0.000 0.899 52 L CB 1.693 43.766 42.059 0.024 0.000 1.181 52 L HN 0.669 nan 8.230 nan 0.000 0.437 53 R N 1.447 121.979 120.500 0.053 0.000 2.543 53 R HA 0.527 4.867 4.340 0.000 0.000 0.268 53 R C -0.655 175.605 176.300 -0.068 0.000 1.067 53 R CA -0.623 55.506 56.100 0.049 0.000 1.142 53 R CB 0.563 31.000 30.300 0.228 0.000 1.110 53 R HN 0.122 nan 8.270 nan 0.000 0.549 54 K N 0.972 121.214 120.400 -0.264 0.000 2.404 54 K HA 0.259 4.579 4.320 0.000 0.000 0.257 54 K C -0.162 176.170 176.600 -0.447 0.000 1.026 54 K CA -0.558 55.530 56.287 -0.331 0.000 0.951 54 K CB 0.957 33.220 32.500 -0.395 0.000 1.203 54 K HN 0.470 nan 8.250 nan 0.000 0.446 55 V N -0.440 119.337 119.914 -0.228 0.000 4.129 55 V HA 0.898 5.018 4.120 0.000 0.000 0.269 55 V C -0.119 175.887 176.094 -0.147 0.000 1.086 55 V CA -0.703 61.503 62.300 -0.156 0.000 0.790 55 V CB 1.023 32.831 31.823 -0.026 0.000 1.195 55 V HN 0.611 nan 8.190 nan 0.000 0.397 56 A N -0.068 122.708 122.820 -0.072 0.000 1.943 56 A HA 0.364 4.684 4.320 0.000 0.000 0.293 56 A C -0.482 177.082 177.584 -0.034 0.000 1.143 56 A CA -0.745 51.258 52.037 -0.057 0.000 0.916 56 A CB -0.151 18.805 19.000 -0.073 0.000 1.297 56 A HN 0.642 nan 8.150 nan 0.000 0.372 57 K N 1.026 121.408 120.400 -0.029 0.000 2.504 57 K HA 0.244 4.564 4.320 0.000 0.000 0.278 57 K C -0.004 176.576 176.600 -0.035 0.000 1.025 57 K CA 0.461 56.730 56.287 -0.030 0.000 1.093 57 K CB 0.611 33.094 32.500 -0.028 0.000 0.873 57 K HN 0.520 nan 8.250 nan 0.000 0.483 58 V N 3.356 123.245 119.914 -0.041 0.000 2.656 58 V HA 0.268 4.388 4.120 0.000 0.000 0.307 58 V C 0.052 176.129 176.094 -0.028 0.000 1.051 58 V CA -1.069 61.211 62.300 -0.033 0.000 0.893 58 V CB 1.887 33.693 31.823 -0.029 0.000 0.999 58 V HN 0.570 nan 8.190 nan 0.000 0.426 59 R N 4.607 125.098 120.500 -0.016 0.000 2.408 59 R HA 0.363 4.703 4.340 0.000 0.000 0.308 59 R C -0.482 175.828 176.300 0.016 0.000 1.210 59 R CA -0.280 55.818 56.100 -0.003 0.000 1.115 59 R CB -0.449 29.844 30.300 -0.011 0.000 1.127 59 R HN 0.551 nan 8.270 nan 0.000 0.523 60 L N 2.893 124.134 121.223 0.030 0.000 2.499 60 L HA 0.011 4.351 4.340 0.000 0.000 0.281 60 L C 1.669 178.571 176.870 0.053 0.000 1.234 60 L CA 0.872 55.737 54.840 0.041 0.000 0.839 60 L CB 0.507 42.591 42.059 0.042 0.000 1.104 60 L HN 0.811 nan 8.230 nan 0.000 0.500 61 T N -2.861 111.721 114.554 0.047 0.000 3.077 61 T HA -0.076 4.274 4.350 0.000 0.000 0.269 61 T C 0.977 175.708 174.700 0.052 0.000 1.146 61 T CA 0.834 62.960 62.100 0.044 0.000 1.091 61 T CB -0.330 68.564 68.868 0.042 0.000 0.892 61 T HN 0.597 nan 8.240 nan 0.000 0.533 62 S N -0.146 115.593 115.700 0.065 0.000 2.537 62 S HA 0.579 5.049 4.470 0.000 0.000 0.246 62 S C 1.689 176.426 174.600 0.229 0.000 1.036 62 S CA -0.292 57.963 58.200 0.091 0.000 1.041 62 S CB -0.157 63.033 63.200 -0.017 0.000 0.799 62 S HN 0.842 nan 8.310 nan 0.000 0.456 63 G N 0.717 109.612 108.800 0.158 0.000 2.238 63 G HA2 -0.349 3.611 3.960 0.000 0.000 0.270 63 G HA3 -0.349 3.611 3.960 0.000 0.000 0.270 63 G C -0.122 174.867 174.900 0.147 0.000 0.977 63 G CA 0.539 45.721 45.100 0.136 0.000 0.639 63 G HN 0.600 nan 8.290 nan 0.000 0.544 64 Y N 1.314 121.605 120.300 -0.015 0.000 2.335 64 Y HA 0.516 5.066 4.550 0.000 0.000 0.331 64 Y C 0.561 176.430 175.900 -0.052 0.000 1.094 64 Y CA -0.798 57.285 58.100 -0.029 0.000 1.253 64 Y CB 0.992 39.435 38.460 -0.029 0.000 1.203 64 Y HN 0.178 nan 8.280 nan 0.000 0.508 65 E N 2.782 123.002 120.200 0.033 0.000 2.035 65 E HA 0.471 4.821 4.350 0.000 0.000 0.271 65 E C -0.971 175.617 176.600 -0.021 0.000 0.953 65 E CA -0.549 55.847 56.400 -0.007 0.000 0.777 65 E CB 0.778 30.461 29.700 -0.029 0.000 1.104 65 E HN 0.390 nan 8.360 nan 0.000 0.408 66 V N -0.172 119.704 119.914 -0.064 0.000 3.001 66 V HA 0.671 4.791 4.120 0.000 0.000 0.314 66 V C -0.037 175.990 176.094 -0.111 0.000 1.099 66 V CA -0.963 61.267 62.300 -0.117 0.000 0.989 66 V CB 2.126 33.755 31.823 -0.322 0.000 1.040 66 V HN 0.483 nan 8.190 nan 0.000 0.434 67 T N 2.670 117.190 114.554 -0.056 0.000 2.728 67 T HA 0.691 5.041 4.350 0.000 0.000 0.296 67 T C 0.043 174.760 174.700 0.029 0.000 0.940 67 T CA 0.402 62.496 62.100 -0.010 0.000 1.013 67 T CB -0.045 68.839 68.868 0.026 0.000 0.912 67 T HN 1.602 nan 8.240 nan 0.000 0.484 68 A N 5.339 128.172 122.820 0.021 0.000 2.290 68 A HA 0.555 4.875 4.320 0.000 0.000 0.310 68 A C -0.596 177.042 177.584 0.090 0.000 1.202 68 A CA -0.712 51.383 52.037 0.097 0.000 0.837 68 A CB 0.291 19.333 19.000 0.070 0.000 1.139 68 A HN 0.922 nan 8.150 nan 0.000 0.509 69 Y N 2.034 122.334 120.300 -0.001 0.000 2.357 69 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 69 Y C 0.034 175.824 175.900 -0.183 0.000 1.260 69 Y CA 0.007 58.032 58.100 -0.125 0.000 1.425 69 Y CB 0.553 38.868 38.460 -0.242 0.000 1.326 69 Y HN 0.522 nan 8.280 nan 0.000 0.580 70 I N 7.923 127.993 120.570 -0.833 0.000 2.460 70 I HA 0.256 4.426 4.170 0.000 0.000 0.277 70 I C -2.264 173.573 176.117 -0.467 0.000 1.057 70 I CA -2.091 58.890 61.300 -0.532 0.000 1.179 70 I CB 0.674 38.316 38.000 -0.597 0.000 1.329 70 I HN 0.442 nan 8.210 nan 0.000 0.478 71 P HA 0.238 nan 4.420 nan 0.000 0.271 71 P C 0.236 177.699 177.300 0.271 0.000 1.233 71 P CA 0.564 63.840 63.100 0.293 0.000 0.789 71 P CB 1.047 32.907 31.700 0.267 0.000 0.951 72 G N 0.942 109.961 108.800 0.366 0.000 2.675 72 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 72 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 72 G C 0.484 175.405 174.900 0.034 0.000 1.215 72 G CA -0.456 44.718 45.100 0.125 0.000 0.777 72 G HN 0.425 nan 8.290 nan 0.000 0.638 73 E N 0.242 120.420 120.200 -0.036 0.000 2.000 73 E HA 0.012 4.362 4.350 0.000 0.000 0.199 73 E C 1.712 178.331 176.600 0.032 0.000 1.011 73 E CA 1.855 58.248 56.400 -0.012 0.000 0.836 73 E CB -0.420 29.257 29.700 -0.039 0.000 0.778 73 E HN 1.116 nan 8.360 nan 0.000 0.462 74 G N 0.280 109.103 108.800 0.038 0.000 2.473 74 G HA2 0.476 4.436 3.960 0.000 0.000 0.321 74 G HA3 0.476 4.436 3.960 0.000 0.000 0.321 74 G C -0.580 174.390 174.900 0.116 0.000 1.200 74 G CA -0.438 44.704 45.100 0.071 0.000 0.963 74 G HN 0.291 nan 8.290 nan 0.000 0.483 75 H N -0.898 118.157 119.070 -0.024 0.000 3.048 75 H HA 0.528 5.084 4.556 0.000 0.000 0.296 75 H C -1.206 174.115 175.328 -0.012 0.000 1.508 75 H CA -1.034 55.004 56.048 -0.017 0.000 1.250 75 H CB 1.760 31.504 29.762 -0.030 0.000 1.896 75 H HN 0.494 nan 8.280 nan 0.000 0.604 76 N N 0.952 119.589 118.700 -0.105 0.000 2.697 76 N HA 0.225 4.965 4.740 0.000 0.000 0.253 76 N C -1.415 174.114 175.510 0.032 0.000 1.604 76 N CA -0.303 52.673 53.050 -0.123 0.000 0.772 76 N CB 0.213 38.672 38.487 -0.047 0.000 1.267 76 N HN 0.461 nan 8.380 nan 0.000 0.510 77 L N 0.313 121.620 121.223 0.141 0.000 2.365 77 L HA 0.537 4.877 4.340 0.000 0.000 0.273 77 L C 0.011 176.945 176.870 0.107 0.000 1.000 77 L CA -0.537 54.403 54.840 0.167 0.000 0.819 77 L CB 2.144 44.339 42.059 0.226 0.000 1.284 77 L HN 0.176 nan 8.230 nan 0.000 0.418 78 Q N 0.576 120.420 119.800 0.073 0.000 3.022 78 Q HA 0.292 4.632 4.340 0.000 0.000 0.313 78 Q C -0.457 175.570 176.000 0.045 0.000 1.018 78 Q CA -0.914 54.922 55.803 0.054 0.000 0.799 78 Q CB 1.592 30.358 28.738 0.047 0.000 1.498 78 Q HN 0.469 nan 8.270 nan 0.000 0.494 79 E N 1.026 121.245 120.200 0.031 0.000 2.565 79 E HA -0.123 4.227 4.350 0.000 0.000 0.212 79 E C -0.383 176.180 176.600 -0.062 0.000 1.341 79 E CA 0.535 56.920 56.400 -0.025 0.000 1.236 79 E CB -0.146 29.544 29.700 -0.017 0.000 1.246 79 E HN 0.360 nan 8.360 nan 0.000 0.446 80 H N -1.551 117.525 119.070 0.010 0.000 3.618 80 H HA 0.010 4.566 4.556 0.000 0.000 0.269 80 H C -0.681 174.652 175.328 0.009 0.000 1.041 80 H CA -0.161 55.890 56.048 0.005 0.000 1.043 80 H CB -0.094 29.668 29.762 0.000 0.000 3.176 80 H HN -0.045 nan 8.280 nan 0.000 0.775 81 S N 1.627 117.397 115.700 0.117 0.000 2.416 81 S HA 0.135 4.605 4.470 0.000 0.000 0.302 81 S C 0.674 175.325 174.600 0.085 0.000 1.120 81 S CA -0.118 58.139 58.200 0.094 0.000 1.067 81 S CB 1.633 64.885 63.200 0.087 0.000 1.057 81 S HN 0.212 nan 8.310 nan 0.000 0.518 82 V N 5.899 125.857 119.914 0.074 0.000 2.599 82 V HA 0.347 4.467 4.120 0.000 0.000 0.300 82 V C 0.158 176.334 176.094 0.137 0.000 1.034 82 V CA 0.613 62.944 62.300 0.051 0.000 1.115 82 V CB 1.025 32.813 31.823 -0.058 0.000 0.934 82 V HN 0.650 nan 8.190 nan 0.000 0.485 83 V N 6.673 126.695 119.914 0.180 0.000 3.156 83 V HA 0.683 4.803 4.120 0.000 0.000 0.310 83 V C -1.164 175.124 176.094 0.324 0.000 1.234 83 V CA -0.944 61.519 62.300 0.270 0.000 1.065 83 V CB 2.348 34.257 31.823 0.142 0.000 1.088 83 V HN 0.921 nan 8.190 nan 0.000 0.451 84 L N 2.394 123.738 121.223 0.202 0.000 2.346 84 L HA 0.696 5.036 4.340 0.000 0.000 0.276 84 L C -0.782 176.178 176.870 0.151 0.000 1.006 84 L CA 0.067 54.990 54.840 0.139 0.000 0.817 84 L CB 1.521 43.508 42.059 -0.120 0.000 1.272 84 L HN 0.546 nan 8.230 nan 0.000 0.421 85 I N 4.570 125.273 120.570 0.222 0.000 2.562 85 I HA 0.499 4.669 4.170 0.000 0.000 0.301 85 I C 0.554 176.902 176.117 0.384 0.000 1.003 85 I CA -0.516 60.948 61.300 0.274 0.000 1.127 85 I CB 1.871 40.015 38.000 0.240 0.000 1.304 85 I HN 0.754 nan 8.210 nan 0.000 0.446 86 R N 3.189 123.894 120.500 0.341 0.000 2.517 86 R HA 0.445 4.785 4.340 0.000 0.000 0.265 86 R C 0.409 176.725 176.300 0.027 0.000 0.921 86 R CA 0.154 56.374 56.100 0.199 0.000 1.054 86 R CB 0.745 31.242 30.300 0.329 0.000 1.340 86 R HN 0.802 nan 8.270 nan 0.000 0.551 87 G N -0.166 108.704 108.800 0.117 0.000 3.129 87 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 87 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 87 G C -0.111 174.675 174.900 -0.189 0.000 0.989 87 G CA -0.396 44.634 45.100 -0.117 0.000 0.810 87 G HN 0.805 nan 8.290 nan 0.000 0.539 88 G N 2.537 111.200 108.800 -0.229 0.000 2.020 88 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 88 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 88 G C -0.139 174.600 174.900 -0.268 0.000 1.500 88 G CA -0.845 44.011 45.100 -0.407 0.000 1.120 88 G HN 0.713 nan 8.290 nan 0.000 0.555 89 R N 0.937 121.325 120.500 -0.186 0.000 2.583 89 R HA 0.125 4.465 4.340 0.000 0.000 0.274 89 R C 0.219 176.484 176.300 -0.059 0.000 0.998 89 R CA -0.024 56.027 56.100 -0.083 0.000 1.081 89 R CB 1.146 31.396 30.300 -0.084 0.000 0.940 89 R HN 0.311 nan 8.270 nan 0.000 0.413 90 V N 4.610 124.529 119.914 0.009 0.000 2.288 90 V HA 0.027 4.147 4.120 0.000 0.000 0.266 90 V C 1.498 177.569 176.094 -0.039 0.000 1.048 90 V CA -0.545 61.726 62.300 -0.049 0.000 0.842 90 V CB 0.889 32.621 31.823 -0.152 0.000 1.064 90 V HN 0.676 nan 8.190 nan 0.000 0.472 91 K N 4.062 124.434 120.400 -0.045 0.000 2.049 91 K HA -0.274 4.046 4.320 0.000 0.000 0.219 91 K C 1.536 178.130 176.600 -0.010 0.000 1.056 91 K CA 2.614 58.885 56.287 -0.027 0.000 0.946 91 K CB -0.405 32.077 32.500 -0.030 0.000 0.723 91 K HN 0.658 nan 8.250 nan 0.000 0.453 92 D N -0.226 120.166 120.400 -0.012 0.000 2.154 92 D HA -0.157 4.483 4.640 0.000 0.000 0.190 92 D C 0.229 176.544 176.300 0.025 0.000 1.003 92 D CA 1.951 55.955 54.000 0.007 0.000 0.849 92 D CB -0.062 40.744 40.800 0.009 0.000 0.942 92 D HN 0.422 nan 8.370 nan 0.000 0.446 93 L N -1.342 119.903 121.223 0.037 0.000 2.283 93 L HA 0.584 4.924 4.340 0.000 0.000 0.281 93 L C -2.525 174.379 176.870 0.057 0.000 1.033 93 L CA -2.162 52.713 54.840 0.058 0.000 0.848 93 L CB 1.416 43.533 42.059 0.097 0.000 1.226 93 L HN -0.281 nan 8.230 nan 0.000 0.429 94 P HA 0.108 nan 4.420 nan 0.000 0.266 94 P C 1.069 178.405 177.300 0.059 0.000 1.193 94 P CA 1.136 64.262 63.100 0.044 0.000 0.770 94 P CB 1.029 32.750 31.700 0.034 0.000 0.836 95 G N 0.583 109.423 108.800 0.066 0.000 2.336 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 95 G C 0.008 174.981 174.900 0.122 0.000 1.053 95 G CA 0.125 45.275 45.100 0.084 0.000 0.625 95 G HN 0.552 nan 8.290 nan 0.000 0.511 96 V N 1.279 121.269 119.914 0.127 0.000 2.405 96 V HA 0.533 4.653 4.120 0.000 0.000 0.264 96 V C 1.227 177.434 176.094 0.189 0.000 1.048 96 V CA 0.670 63.079 62.300 0.182 0.000 0.966 96 V CB 0.927 32.865 31.823 0.192 0.000 1.015 96 V HN 0.473 nan 8.190 nan 0.000 0.477 97 R N 2.264 122.942 120.500 0.297 0.000 2.487 97 R HA 0.325 4.665 4.340 0.000 0.000 0.272 97 R C -0.623 175.702 176.300 0.041 0.000 0.928 97 R CA -0.036 56.151 56.100 0.144 0.000 1.077 97 R CB 0.566 30.919 30.300 0.088 0.000 1.265 97 R HN 0.632 nan 8.270 nan 0.000 0.537 98 Y N -0.982 119.398 120.300 0.133 0.000 2.630 98 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 98 Y C 0.011 176.104 175.900 0.322 0.000 1.051 98 Y CA -1.502 56.695 58.100 0.161 0.000 1.121 98 Y CB 1.026 39.556 38.460 0.117 0.000 1.299 98 Y HN -0.154 nan 8.280 nan 0.000 0.498 99 H N -0.029 119.188 119.070 0.246 0.000 2.747 99 H HA 0.598 5.154 4.556 0.000 0.000 0.371 99 H C -1.074 174.369 175.328 0.190 0.000 1.161 99 H CA -0.926 55.247 56.048 0.209 0.000 1.167 99 H CB 1.636 31.471 29.762 0.122 0.000 1.732 99 H HN 0.497 nan 8.280 nan 0.000 0.544 100 I N 2.044 122.737 120.570 0.205 0.000 2.359 100 I HA 0.161 4.331 4.170 0.000 0.000 0.294 100 I C -0.219 175.963 176.117 0.109 0.000 0.987 100 I CA -0.930 60.451 61.300 0.135 0.000 1.225 100 I CB 1.472 39.509 38.000 0.061 0.000 1.366 100 I HN 0.168 nan 8.210 nan 0.000 0.466 101 V N 7.605 127.567 119.914 0.079 0.000 2.415 101 V HA 0.158 4.278 4.120 0.000 0.000 0.267 101 V C 0.547 176.624 176.094 -0.028 0.000 1.042 101 V CA -0.406 61.898 62.300 0.006 0.000 1.000 101 V CB -0.111 31.654 31.823 -0.097 0.000 1.015 101 V HN 0.620 nan 8.190 nan 0.000 0.478 102 R N 4.212 124.712 120.500 0.000 0.000 2.267 102 R HA 0.517 4.857 4.340 0.000 0.000 0.319 102 R C 1.076 177.369 176.300 -0.011 0.000 1.067 102 R CA 0.419 56.531 56.100 0.021 0.000 0.936 102 R CB 0.777 31.130 30.300 0.088 0.000 1.006 102 R HN 1.013 nan 8.270 nan 0.000 0.452 103 G N 1.304 110.087 108.800 -0.028 0.000 2.227 103 G HA2 -0.186 3.774 3.960 0.000 0.000 0.168 103 G HA3 -0.186 3.774 3.960 0.000 0.000 0.168 103 G C -0.351 174.485 174.900 -0.107 0.000 1.006 103 G CA -0.482 44.590 45.100 -0.046 0.000 0.684 103 G HN 0.408 nan 8.290 nan 0.000 0.489 104 V N 0.821 120.633 119.914 -0.171 0.000 2.577 104 V HA 0.769 4.889 4.120 0.000 0.000 0.303 104 V C 0.508 176.456 176.094 -0.244 0.000 1.042 104 V CA -0.776 61.311 62.300 -0.355 0.000 0.872 104 V CB 0.417 31.837 31.823 -0.672 0.000 0.998 104 V HN 0.665 nan 8.190 nan 0.000 0.423 105 Y N 1.223 121.515 120.300 -0.013 0.000 2.930 105 Y HA -0.338 4.212 4.550 0.000 0.000 0.464 105 Y C 1.369 177.274 175.900 0.008 0.000 1.220 105 Y CA 0.100 58.199 58.100 -0.001 0.000 2.415 105 Y CB -0.907 37.555 38.460 0.002 0.000 1.259 105 Y HN 0.628 nan 8.280 nan 0.000 0.637 106 D N 0.646 121.179 120.400 0.221 0.000 2.315 106 D HA 0.008 4.648 4.640 0.000 0.000 0.211 106 D C 0.716 177.080 176.300 0.106 0.000 0.977 106 D CA 1.449 55.523 54.000 0.123 0.000 0.894 106 D CB -0.501 40.358 40.800 0.099 0.000 0.910 106 D HN 0.603 nan 8.370 nan 0.000 0.490 107 A N 0.579 123.470 122.820 0.118 0.000 2.438 107 A HA 0.495 4.815 4.320 0.000 0.000 0.280 107 A C 0.447 178.067 177.584 0.059 0.000 1.160 107 A CA -0.137 51.950 52.037 0.082 0.000 0.821 107 A CB -0.017 19.020 19.000 0.062 0.000 1.101 107 A HN 0.147 nan 8.150 nan 0.000 0.515 108 A N 3.200 126.057 122.820 0.062 0.000 2.316 108 A HA 0.654 4.974 4.320 0.000 0.000 0.284 108 A C 1.153 178.768 177.584 0.053 0.000 1.115 108 A CA 0.094 52.160 52.037 0.048 0.000 0.812 108 A CB 0.127 19.151 19.000 0.041 0.000 1.064 108 A HN 1.512 nan 8.150 nan 0.000 0.489 109 G N -0.453 108.374 108.800 0.044 0.000 2.335 109 G HA2 0.356 4.316 3.960 0.000 0.000 0.285 109 G HA3 0.356 4.316 3.960 0.000 0.000 0.285 109 G C -0.274 174.666 174.900 0.068 0.000 1.448 109 G CA 0.655 45.789 45.100 0.057 0.000 1.070 109 G HN 1.291 nan 8.290 nan 0.000 0.564 110 V N 0.451 120.404 119.914 0.066 0.000 2.558 110 V HA 0.270 4.390 4.120 0.000 0.000 0.261 110 V C 0.081 176.186 176.094 0.017 0.000 0.958 110 V CA -0.812 61.513 62.300 0.042 0.000 0.852 110 V CB 0.799 32.645 31.823 0.038 0.000 1.067 110 V HN 0.560 nan 8.190 nan 0.000 0.468 111 K N 2.090 122.497 120.400 0.011 0.000 2.414 111 K HA 0.233 4.553 4.320 0.000 0.000 0.272 111 K C 0.252 176.847 176.600 -0.008 0.000 0.993 111 K CA 0.527 56.816 56.287 0.004 0.000 0.964 111 K CB 0.273 32.774 32.500 0.003 0.000 0.925 111 K HN 0.693 nan 8.250 nan 0.000 0.487 112 D N 0.155 120.550 120.400 -0.009 0.000 2.926 112 D HA -0.136 4.504 4.640 0.000 0.000 0.199 112 D C -0.631 175.655 176.300 -0.023 0.000 0.996 112 D CA 0.677 54.667 54.000 -0.015 0.000 1.001 112 D CB -0.418 40.370 40.800 -0.020 0.000 1.060 112 D HN 0.350 nan 8.370 nan 0.000 0.444 113 R N 0.683 121.171 120.500 -0.020 0.000 2.254 113 R HA 0.385 4.725 4.340 0.000 0.000 0.318 113 R C 1.140 177.438 176.300 -0.004 0.000 1.031 113 R CA -0.019 56.066 56.100 -0.026 0.000 0.905 113 R CB 1.435 31.722 30.300 -0.021 0.000 1.050 113 R HN -0.072 nan 8.270 nan 0.000 0.456 114 K N 1.409 121.806 120.400 -0.005 0.000 2.424 114 K HA 0.175 4.495 4.320 0.000 0.000 0.198 114 K C 1.131 177.741 176.600 0.015 0.000 1.190 114 K CA 0.359 56.649 56.287 0.006 0.000 0.935 114 K CB 0.254 32.755 32.500 0.001 0.000 1.087 114 K HN 0.160 nan 8.250 nan 0.000 0.524 115 K N 0.783 121.193 120.400 0.016 0.000 2.849 115 K HA 0.275 4.595 4.320 0.000 0.000 0.175 115 K C -0.080 176.552 176.600 0.054 0.000 1.113 115 K CA 0.254 56.558 56.287 0.029 0.000 1.286 115 K CB -0.442 32.072 32.500 0.025 0.000 1.776 115 K HN -0.087 nan 8.250 nan 0.000 0.472 116 S N 1.455 117.203 115.700 0.081 0.000 2.546 116 S HA 0.048 4.518 4.470 0.000 0.000 0.290 116 S C 0.945 175.648 174.600 0.172 0.000 1.290 116 S CA 0.352 58.633 58.200 0.135 0.000 1.069 116 S CB 0.725 64.051 63.200 0.210 0.000 0.846 116 S HN 0.300 nan 8.310 nan 0.000 0.495 117 R N 0.956 121.541 120.500 0.142 0.000 2.871 117 R HA 0.027 4.367 4.340 0.000 0.000 0.176 117 R C 2.410 178.775 176.300 0.110 0.000 0.830 117 R CA 0.726 56.909 56.100 0.139 0.000 1.160 117 R CB -0.602 29.746 30.300 0.080 0.000 1.614 117 R HN 0.695 nan 8.270 nan 0.000 0.596 118 S N 1.600 117.338 115.700 0.063 0.000 2.402 118 S HA -0.133 4.337 4.470 0.000 0.000 0.233 118 S C 0.652 175.260 174.600 0.012 0.000 1.030 118 S CA 1.023 59.241 58.200 0.030 0.000 1.003 118 S CB -0.279 62.931 63.200 0.017 0.000 0.813 118 S HN 0.135 nan 8.310 nan 0.000 0.477 119 K N 0.530 120.937 120.400 0.012 0.000 2.234 119 K HA 0.408 4.728 4.320 0.000 0.000 0.282 119 K C -0.519 176.051 176.600 -0.050 0.000 1.039 119 K CA -0.260 55.944 56.287 -0.137 0.000 0.928 119 K CB 0.401 32.776 32.500 -0.208 0.000 1.039 119 K HN 0.340 nan 8.250 nan 0.000 0.470 120 Y N 0.255 120.582 120.300 0.044 0.000 4.745 120 Y HA -0.265 4.285 4.550 0.000 0.000 0.295 120 Y C 0.873 176.785 175.900 0.020 0.000 0.956 120 Y CA 0.649 58.772 58.100 0.038 0.000 1.684 120 Y CB -1.748 36.736 38.460 0.040 0.000 1.002 120 Y HN 1.013 nan 8.280 nan 0.000 0.430 121 G N 1.568 110.437 108.800 0.114 0.000 2.354 121 G HA2 -0.116 3.844 3.960 0.000 0.000 0.278 121 G HA3 -0.116 3.844 3.960 0.000 0.000 0.278 121 G C -0.255 174.686 174.900 0.067 0.000 0.953 121 G CA 0.793 45.930 45.100 0.061 0.000 1.346 121 G HN 0.505 nan 8.290 nan 0.000 0.467 122 T N 3.719 118.316 114.554 0.072 0.000 2.864 122 T HA 0.363 4.713 4.350 0.000 0.000 0.310 122 T C 0.669 175.390 174.700 0.035 0.000 1.040 122 T CA -0.832 61.300 62.100 0.052 0.000 0.977 122 T CB 1.030 69.931 68.868 0.056 0.000 0.976 122 T HN 0.454 nan 8.240 nan 0.000 0.459 123 K N 2.000 122.414 120.400 0.023 0.000 2.606 123 K HA -0.042 4.278 4.320 0.000 0.000 0.279 123 K C 0.569 177.179 176.600 0.016 0.000 0.961 123 K CA -0.001 56.295 56.287 0.016 0.000 1.002 123 K CB 0.397 32.903 32.500 0.011 0.000 0.871 123 K HN 0.376 nan 8.250 nan 0.000 0.508 124 K N 3.911 124.319 120.400 0.013 0.000 2.436 124 K HA 0.013 4.333 4.320 0.000 0.000 0.282 124 K C -2.042 174.564 176.600 0.010 0.000 1.044 124 K CA -0.915 55.379 56.287 0.012 0.000 1.028 124 K CB 0.104 32.610 32.500 0.010 0.000 0.919 124 K HN 0.271 nan 8.250 nan 0.000 0.474 125 P HA 0.065 nan 4.420 nan 0.000 0.268 125 P C -1.234 176.070 177.300 0.006 0.000 1.541 125 P CA -0.641 62.463 63.100 0.007 0.000 1.093 125 P CB 0.225 31.929 31.700 0.007 0.000 1.551 126 K N 3.044 123.447 120.400 0.005 0.000 2.440 126 K HA 0.171 4.491 4.320 0.000 0.000 0.270 126 K C 0.426 177.028 176.600 0.004 0.000 0.980 126 K CA 0.210 56.499 56.287 0.004 0.000 0.953 126 K CB 0.328 32.830 32.500 0.004 0.000 0.925 126 K HN 0.636 nan 8.250 nan 0.000 0.497 127 E N -0.633 119.569 120.200 0.003 0.000 2.402 127 E HA 0.565 4.915 4.350 0.000 0.000 0.270 127 E C -1.181 175.421 176.600 0.003 0.000 1.131 127 E CA -1.238 55.163 56.400 0.003 0.000 0.884 127 E CB 0.286 29.988 29.700 0.003 0.000 1.564 127 E HN 0.612 nan 8.360 nan 0.000 0.456 128 A N 0.381 123.202 122.820 0.002 0.000 2.275 128 A HA 0.905 5.225 4.320 0.000 0.000 0.282 128 A C 0.079 177.665 177.584 0.002 0.000 1.275 128 A CA 0.372 52.410 52.037 0.002 0.000 0.842 128 A CB 0.267 19.268 19.000 0.002 0.000 1.280 128 A HN 1.285 nan 8.150 nan 0.000 0.508 129 A N 0.000 122.821 122.820 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