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 1hnw_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.281 113.272 114.554 -0.001 0.000 2.813 6 T HA 0.248 4.598 4.350 0.000 0.000 0.297 6 T C 1.268 175.968 174.700 -0.001 0.000 1.036 6 T CA -0.637 61.463 62.100 -0.001 0.000 1.044 6 T CB 0.503 69.370 68.868 -0.001 0.000 0.993 6 T HN 0.255 nan 8.240 nan 0.000 0.535 7 I N 1.492 122.062 120.570 -0.001 0.000 2.226 7 I HA -0.110 4.060 4.170 0.000 0.000 0.245 7 I C 2.492 178.609 176.117 -0.001 0.000 1.100 7 I CA 1.383 62.683 61.300 -0.001 0.000 1.374 7 I CB -1.645 36.354 38.000 -0.001 0.000 1.057 7 I HN 0.800 nan 8.210 nan 0.000 0.413 8 N N 1.019 119.719 118.700 -0.001 0.000 2.069 8 N HA -0.236 4.504 4.740 0.000 0.000 0.191 8 N C 1.852 177.362 175.510 -0.001 0.000 1.031 8 N CA 1.613 54.663 53.050 -0.001 0.000 0.852 8 N CB -0.061 38.425 38.487 -0.001 0.000 1.018 8 N HN 0.363 nan 8.380 nan 0.000 0.423 9 Q N -0.157 119.643 119.800 -0.001 0.000 2.077 9 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 9 Q C 2.203 178.203 176.000 -0.001 0.000 0.989 9 Q CA 1.396 57.199 55.803 -0.001 0.000 0.853 9 Q CB -0.290 28.448 28.738 -0.001 0.000 0.907 9 Q HN 0.453 nan 8.270 nan 0.000 0.418 10 L N 0.115 121.338 121.223 -0.001 0.000 2.079 10 L HA -0.205 4.135 4.340 0.000 0.000 0.210 10 L C 2.333 179.203 176.870 -0.001 0.000 1.081 10 L CA 0.815 55.654 54.840 -0.001 0.000 0.752 10 L CB -0.393 41.666 42.059 -0.001 0.000 0.896 10 L HN 0.132 nan 8.230 nan 0.000 0.433 11 V N -0.566 119.348 119.914 -0.001 0.000 2.427 11 V HA -0.241 3.879 4.120 0.000 0.000 0.248 11 V C 2.496 178.590 176.094 -0.001 0.000 1.051 11 V CA 1.562 63.862 62.300 -0.001 0.000 1.048 11 V CB -0.643 31.180 31.823 -0.001 0.000 0.666 11 V HN 0.417 nan 8.190 nan 0.000 0.456 12 R N 0.476 120.976 120.500 -0.000 0.000 2.054 12 R HA -0.023 4.317 4.340 0.000 0.000 0.223 12 R C 2.454 178.754 176.300 -0.000 0.000 1.176 12 R CA 1.298 57.398 56.100 -0.000 0.000 0.934 12 R CB -0.348 29.951 30.300 -0.000 0.000 0.828 12 R HN 0.400 nan 8.270 nan 0.000 0.441 13 K N -0.080 120.320 120.400 -0.000 0.000 2.116 13 K HA 0.074 4.394 4.320 0.000 0.000 0.203 13 K C 0.893 177.493 176.600 -0.000 0.000 1.052 13 K CA 0.599 56.886 56.287 -0.000 0.000 0.952 13 K CB -0.128 32.372 32.500 -0.000 0.000 0.729 13 K HN 0.418 nan 8.250 nan 0.000 0.446 14 G N 1.769 110.568 108.800 -0.001 0.000 2.880 14 G HA2 -0.243 3.717 3.960 0.000 0.000 0.617 14 G HA3 -0.243 3.717 3.960 0.000 0.000 0.617 14 G C -0.869 174.030 174.900 -0.001 0.000 1.493 14 G CA -0.722 44.378 45.100 -0.001 0.000 0.916 14 G HN 0.079 nan 8.290 nan 0.000 0.553 15 R N 0.454 120.953 120.500 -0.001 0.000 2.582 15 R HA 0.347 4.687 4.340 0.000 0.000 0.271 15 R C 0.651 176.950 176.300 -0.001 0.000 1.078 15 R CA -0.224 55.875 56.100 -0.001 0.000 1.127 15 R CB 0.789 31.088 30.300 -0.002 0.000 1.038 15 R HN 0.790 nan 8.270 nan 0.000 0.500 16 E N 2.558 122.757 120.200 -0.001 0.000 2.092 16 E HA 0.112 4.462 4.350 0.000 0.000 0.271 16 E C -0.644 175.955 176.600 -0.002 0.000 0.919 16 E CA -0.708 55.692 56.400 -0.001 0.000 0.760 16 E CB 0.727 30.427 29.700 -0.001 0.000 1.106 16 E HN 0.092 nan 8.360 nan 0.000 0.408 17 K N 2.064 122.463 120.400 -0.002 0.000 2.414 17 K HA 0.101 4.421 4.320 0.000 0.000 0.272 17 K C -0.158 176.440 176.600 -0.003 0.000 0.993 17 K CA -0.179 56.106 56.287 -0.003 0.000 0.964 17 K CB 1.065 33.564 32.500 -0.003 0.000 0.925 17 K HN 0.349 nan 8.250 nan 0.000 0.487 18 V N 3.392 123.304 119.914 -0.004 0.000 2.649 18 V HA 0.157 4.277 4.120 0.000 0.000 0.292 18 V C 0.585 176.676 176.094 -0.004 0.000 1.055 18 V CA -0.291 62.007 62.300 -0.004 0.000 1.023 18 V CB 0.766 32.585 31.823 -0.005 0.000 0.992 18 V HN 0.580 nan 8.190 nan 0.000 0.480 19 R N 3.683 124.181 120.500 -0.004 0.000 2.337 19 R HA 0.417 4.757 4.340 0.000 0.000 0.319 19 R C -0.704 175.594 176.300 -0.004 0.000 0.954 19 R CA -0.692 55.406 56.100 -0.003 0.000 0.840 19 R CB 1.517 31.817 30.300 -0.001 0.000 1.164 19 R HN 0.601 nan 8.270 nan 0.000 0.472 20 K N 2.582 122.978 120.400 -0.007 0.000 2.298 20 K HA 0.144 4.464 4.320 0.000 0.000 0.280 20 K C -0.250 176.346 176.600 -0.007 0.000 1.032 20 K CA 0.004 56.285 56.287 -0.009 0.000 0.958 20 K CB 0.955 33.447 32.500 -0.013 0.000 0.978 20 K HN 0.218 nan 8.250 nan 0.000 0.472 21 K N 1.779 122.175 120.400 -0.007 0.000 2.263 21 K HA 0.110 4.430 4.320 0.000 0.000 0.272 21 K C -0.100 176.495 176.600 -0.009 0.000 1.033 21 K CA -0.376 55.909 56.287 -0.004 0.000 0.884 21 K CB 1.703 34.203 32.500 0.001 0.000 1.107 21 K HN 0.505 nan 8.250 nan 0.000 0.460 22 S N 2.119 117.814 115.700 -0.007 0.000 2.560 22 S HA -0.046 4.424 4.470 0.000 0.000 0.276 22 S C 0.545 175.135 174.600 -0.018 0.000 1.350 22 S CA 0.449 58.640 58.200 -0.015 0.000 1.024 22 S CB 0.416 63.611 63.200 -0.009 0.000 0.864 22 S HN 0.621 nan 8.310 nan 0.000 0.536 23 K N 1.496 121.873 120.400 -0.038 0.000 2.438 23 K HA 0.315 4.635 4.320 0.000 0.000 0.205 23 K C -1.184 175.356 176.600 -0.100 0.000 1.033 23 K CA -0.016 56.235 56.287 -0.060 0.000 1.089 23 K CB 1.033 33.486 32.500 -0.078 0.000 0.857 23 K HN 0.376 nan 8.250 nan 0.000 0.522 24 V N 2.338 122.222 119.914 -0.049 0.000 2.629 24 V HA 0.168 4.288 4.120 0.000 0.000 0.263 24 V C -2.767 173.393 176.094 0.110 0.000 0.959 24 V CA -1.139 61.157 62.300 -0.006 0.000 0.869 24 V CB 1.574 33.374 31.823 -0.039 0.000 1.060 24 V HN -0.009 nan 8.190 nan 0.000 0.474 25 P HA 0.270 nan 4.420 nan 0.000 0.225 25 P C 0.790 177.986 177.300 -0.174 0.000 1.813 25 P CA 0.074 63.168 63.100 -0.010 0.000 1.013 25 P CB 0.629 32.349 31.700 0.032 0.000 1.961 26 A N 2.237 125.033 122.820 -0.040 0.000 2.265 26 A HA 0.140 4.460 4.320 0.000 0.000 0.213 26 A C 0.780 178.239 177.584 -0.208 0.000 1.255 26 A CA -0.011 51.960 52.037 -0.110 0.000 0.862 26 A CB -1.217 17.800 19.000 0.027 0.000 0.852 26 A HN 0.451 nan 8.150 nan 0.000 0.484 27 L N -2.221 118.827 121.223 -0.291 0.000 0.682 27 L HA -0.359 3.981 4.340 0.000 0.000 0.356 27 L C 1.064 177.865 176.870 -0.116 0.000 1.072 27 L CA 1.756 56.450 54.840 -0.243 0.000 1.223 27 L CB -0.443 41.426 42.059 -0.316 0.000 0.117 27 L HN 0.646 nan 8.230 nan 0.000 0.110 28 K N 0.461 120.819 120.400 -0.071 0.000 3.186 28 K HA -0.266 4.054 4.320 0.000 0.000 0.302 28 K C 0.927 177.503 176.600 -0.040 0.000 1.160 28 K CA 1.501 57.765 56.287 -0.038 0.000 0.911 28 K CB -1.795 30.689 32.500 -0.028 0.000 1.228 28 K HN 1.816 nan 8.250 nan 0.000 0.430 29 G N 0.329 109.097 108.800 -0.053 0.000 2.393 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.299 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.299 29 G C 0.135 175.003 174.900 -0.055 0.000 0.990 29 G CA 0.660 45.730 45.100 -0.050 0.000 1.118 29 G HN 0.717 nan 8.290 nan 0.000 0.513 30 A N -0.025 122.761 122.820 -0.058 0.000 2.252 30 A HA 0.883 5.203 4.320 0.000 0.000 0.305 30 A C -0.130 177.375 177.584 -0.131 0.000 1.097 30 A CA -0.740 51.262 52.037 -0.059 0.000 0.849 30 A CB 0.768 19.757 19.000 -0.018 0.000 1.142 30 A HN 0.158 nan 8.150 nan 0.000 0.499 31 P HA 0.126 nan 4.420 nan 0.000 0.218 31 P C -0.559 176.177 177.300 -0.939 0.000 1.152 31 P CA 1.177 63.946 63.100 -0.552 0.000 0.826 31 P CB 0.042 31.480 31.700 -0.437 0.000 0.790 32 F N -2.673 117.293 119.950 0.028 0.000 2.711 32 F HA 0.628 5.155 4.527 0.000 0.000 0.313 32 F C -0.013 175.808 175.800 0.035 0.000 1.141 32 F CA -1.062 56.962 58.000 0.040 0.000 0.941 32 F CB 1.480 40.502 39.000 0.037 0.000 1.349 32 F HN -0.509 nan 8.300 nan 0.000 0.464 33 R N 0.758 121.414 120.500 0.260 0.000 2.594 33 R HA 0.589 4.929 4.340 0.000 0.000 0.265 33 R C -1.602 174.791 176.300 0.155 0.000 1.070 33 R CA -0.882 55.304 56.100 0.144 0.000 0.909 33 R CB 1.944 32.268 30.300 0.039 0.000 1.243 33 R HN 0.820 nan 8.270 nan 0.000 0.455 34 R N 1.709 122.292 120.500 0.139 0.000 2.643 34 R HA 0.889 5.229 4.340 0.000 0.000 0.272 34 R C -0.590 175.730 176.300 0.033 0.000 0.995 34 R CA -0.585 55.592 56.100 0.128 0.000 1.032 34 R CB 1.917 32.287 30.300 0.117 0.000 1.126 34 R HN 0.628 nan 8.270 nan 0.000 0.505 35 G N 0.195 109.003 108.800 0.013 0.000 2.663 35 G HA2 0.483 4.443 3.960 0.000 0.000 0.299 35 G HA3 0.483 4.443 3.960 0.000 0.000 0.299 35 G C -1.703 173.188 174.900 -0.015 0.000 1.372 35 G CA -0.776 44.320 45.100 -0.007 0.000 0.781 35 G HN 0.428 nan 8.290 nan 0.000 0.491 36 V N -0.384 119.528 119.914 -0.004 0.000 2.628 36 V HA 0.422 4.542 4.120 0.000 0.000 0.306 36 V C 0.298 176.408 176.094 0.028 0.000 1.045 36 V CA -0.661 61.645 62.300 0.011 0.000 0.905 36 V CB 1.479 33.313 31.823 0.018 0.000 0.997 36 V HN 0.983 nan 8.190 nan 0.000 0.436 37 C N 2.718 122.038 119.300 0.034 0.000 2.649 37 C HA 0.441 4.901 4.460 0.000 0.000 0.377 37 C C 1.725 176.737 174.990 0.037 0.000 1.321 37 C CA 0.006 59.037 59.018 0.022 0.000 2.368 37 C CB 0.659 28.401 27.740 0.004 0.000 2.597 37 C HN 1.069 nan 8.230 nan 0.000 0.678 38 T N -0.286 114.278 114.554 0.017 0.000 3.250 38 T HA 0.169 4.519 4.350 0.000 0.000 0.265 38 T C -0.262 174.435 174.700 -0.005 0.000 0.973 38 T CA 0.318 62.433 62.100 0.024 0.000 1.040 38 T CB 0.310 69.194 68.868 0.027 0.000 1.167 38 T HN 0.483 nan 8.240 nan 0.000 0.471 39 V N 2.192 122.101 119.914 -0.009 0.000 2.623 39 V HA 0.535 4.655 4.120 0.000 0.000 0.304 39 V C -0.673 175.409 176.094 -0.019 0.000 1.054 39 V CA -0.827 61.464 62.300 -0.015 0.000 0.882 39 V CB 2.245 34.065 31.823 -0.006 0.000 1.002 39 V HN 0.082 nan 8.190 nan 0.000 0.424 40 V N 4.997 124.900 119.914 -0.017 0.000 2.412 40 V HA 0.308 4.428 4.120 0.000 0.000 0.270 40 V C 0.880 176.972 176.094 -0.004 0.000 1.169 40 V CA -0.179 62.113 62.300 -0.012 0.000 1.319 40 V CB 0.125 31.967 31.823 0.031 0.000 1.467 40 V HN 0.883 nan 8.190 nan 0.000 0.535 41 R N 1.208 121.699 120.500 -0.016 0.000 3.213 41 R HA 0.300 4.640 4.340 0.000 0.000 0.188 41 R C -0.270 176.022 176.300 -0.013 0.000 0.931 41 R CA 0.413 56.508 56.100 -0.010 0.000 1.218 41 R CB 0.392 30.688 30.300 -0.007 0.000 0.742 41 R HN 0.440 nan 8.270 nan 0.000 0.484 42 T N 0.407 114.955 114.554 -0.009 0.000 3.705 42 T HA 0.297 4.647 4.350 0.000 0.000 0.342 42 T C -1.420 173.283 174.700 0.004 0.000 1.043 42 T CA -0.645 61.451 62.100 -0.007 0.000 1.071 42 T CB 1.460 70.329 68.868 0.002 0.000 1.124 42 T HN 0.264 nan 8.240 nan 0.000 0.467 43 V N 2.954 122.875 119.914 0.011 0.000 2.850 43 V HA 0.784 4.904 4.120 0.000 0.000 0.315 43 V C 0.664 176.777 176.094 0.032 0.000 1.064 43 V CA -0.930 61.384 62.300 0.024 0.000 0.979 43 V CB 2.012 33.856 31.823 0.035 0.000 1.039 43 V HN 1.002 nan 8.190 nan 0.000 0.452 44 T N 1.173 115.745 114.554 0.029 0.000 2.767 44 T HA 0.590 4.940 4.350 0.000 0.000 0.284 44 T C -2.396 172.324 174.700 0.033 0.000 0.973 44 T CA -1.841 60.276 62.100 0.030 0.000 0.996 44 T CB 1.346 70.227 68.868 0.022 0.000 0.927 44 T HN 0.448 nan 8.240 nan 0.000 0.456 45 P HA 0.185 nan 4.420 nan 0.000 0.273 45 P C 0.226 177.541 177.300 0.024 0.000 1.252 45 P CA -0.554 62.566 63.100 0.034 0.000 0.809 45 P CB 0.529 32.249 31.700 0.033 0.000 1.017 46 K N 0.024 120.436 120.400 0.020 0.000 2.762 46 K HA 0.167 4.487 4.320 0.000 0.000 0.292 46 K C 1.360 177.968 176.600 0.012 0.000 1.008 46 K CA -0.460 55.837 56.287 0.016 0.000 1.142 46 K CB 0.091 32.599 32.500 0.014 0.000 1.490 46 K HN 0.154 nan 8.250 nan 0.000 0.581 47 K N -0.296 120.110 120.400 0.010 0.000 2.203 47 K HA -0.285 4.035 4.320 0.000 0.000 0.206 47 K C -0.871 175.734 176.600 0.008 0.000 0.722 47 K CA 2.669 58.961 56.287 0.008 0.000 1.026 47 K CB -1.501 31.003 32.500 0.006 0.000 0.713 47 K HN 0.554 nan 8.250 nan 0.000 0.773 48 P HA 0.067 nan 4.420 nan 0.000 0.233 48 P C -0.498 176.808 177.300 0.010 0.000 1.157 48 P CA 0.418 63.523 63.100 0.008 0.000 0.876 48 P CB 0.162 31.866 31.700 0.006 0.000 0.947 49 N N 0.573 119.280 118.700 0.011 0.000 2.492 49 N HA 0.237 4.977 4.740 0.000 0.000 0.260 49 N C -0.237 175.284 175.510 0.018 0.000 1.215 49 N CA 0.340 53.399 53.050 0.015 0.000 0.923 49 N CB 0.352 38.848 38.487 0.016 0.000 1.092 49 N HN 0.017 nan 8.380 nan 0.000 0.448 50 S N 0.465 116.177 115.700 0.019 0.000 2.540 50 S HA 0.832 5.302 4.470 0.000 0.000 0.275 50 S C -1.295 173.320 174.600 0.025 0.000 1.123 50 S CA -0.165 58.047 58.200 0.021 0.000 0.907 50 S CB 1.423 64.632 63.200 0.016 0.000 1.081 50 S HN 0.819 nan 8.310 nan 0.000 0.476 51 A N 2.863 125.700 122.820 0.028 0.000 2.317 51 A HA 0.433 4.753 4.320 0.000 0.000 0.291 51 A C -2.385 175.219 177.584 0.034 0.000 1.003 51 A CA -0.782 51.274 52.037 0.031 0.000 0.557 51 A CB -0.020 19.003 19.000 0.039 0.000 1.504 51 A HN 0.838 nan 8.150 nan 0.000 0.616 52 L N 0.962 122.206 121.223 0.035 0.000 2.337 52 L HA 0.513 4.853 4.340 0.000 0.000 0.269 52 L C -0.210 176.682 176.870 0.036 0.000 1.018 52 L CA -0.743 54.115 54.840 0.030 0.000 0.876 52 L CB 1.230 43.300 42.059 0.019 0.000 1.236 52 L HN 0.625 nan 8.230 nan 0.000 0.436 53 R N 1.801 122.333 120.500 0.054 0.000 2.438 53 R HA 0.239 4.579 4.340 0.000 0.000 0.287 53 R C -0.382 175.880 176.300 -0.063 0.000 1.077 53 R CA -0.426 55.710 56.100 0.060 0.000 1.034 53 R CB 0.313 30.736 30.300 0.206 0.000 0.993 53 R HN 0.161 nan 8.270 nan 0.000 0.459 54 K N 1.973 122.241 120.400 -0.219 0.000 2.250 54 K HA 0.246 4.566 4.320 0.000 0.000 0.280 54 K C -0.394 175.955 176.600 -0.419 0.000 1.098 54 K CA -0.163 55.967 56.287 -0.262 0.000 0.916 54 K CB 0.644 33.004 32.500 -0.233 0.000 1.209 54 K HN 0.254 nan 8.250 nan 0.000 0.461 55 V N 0.797 120.573 119.914 -0.231 0.000 3.463 55 V HA 0.848 4.968 4.120 0.000 0.000 0.302 55 V C -0.286 175.718 176.094 -0.151 0.000 1.097 55 V CA -0.993 61.201 62.300 -0.177 0.000 1.003 55 V CB 1.687 33.476 31.823 -0.058 0.000 1.229 55 V HN 0.705 nan 8.190 nan 0.000 0.444 56 A N 0.790 123.560 122.820 -0.085 0.000 2.518 56 A HA 0.525 4.845 4.320 0.000 0.000 0.295 56 A C -0.941 176.633 177.584 -0.017 0.000 1.052 56 A CA -0.814 51.187 52.037 -0.060 0.000 0.824 56 A CB 1.045 19.992 19.000 -0.088 0.000 1.325 56 A HN 0.496 nan 8.150 nan 0.000 0.394 57 K N 0.981 121.377 120.400 -0.007 0.000 2.326 57 K HA 0.562 4.882 4.320 0.000 0.000 0.275 57 K C -0.408 176.195 176.600 0.005 0.000 1.018 57 K CA -0.113 56.178 56.287 0.008 0.000 0.962 57 K CB 1.465 33.971 32.500 0.010 0.000 0.953 57 K HN 0.551 nan 8.250 nan 0.000 0.475 58 V N 2.440 122.357 119.914 0.005 0.000 2.733 58 V HA 0.263 4.383 4.120 0.000 0.000 0.306 58 V C -0.413 175.683 176.094 0.003 0.000 1.084 58 V CA -1.034 61.267 62.300 0.002 0.000 0.905 58 V CB 2.003 33.821 31.823 -0.009 0.000 1.010 58 V HN 0.617 nan 8.190 nan 0.000 0.424 59 R N 4.458 124.964 120.500 0.010 0.000 2.205 59 R HA 0.506 4.846 4.340 0.000 0.000 0.342 59 R C -0.645 175.664 176.300 0.015 0.000 1.058 59 R CA -0.309 55.800 56.100 0.016 0.000 0.904 59 R CB 0.088 30.396 30.300 0.014 0.000 1.089 59 R HN 0.529 nan 8.270 nan 0.000 0.471 60 L N 2.970 124.209 121.223 0.028 0.000 2.466 60 L HA 0.178 4.518 4.340 0.000 0.000 0.257 60 L C 1.772 178.661 176.870 0.033 0.000 1.189 60 L CA 0.358 55.210 54.840 0.020 0.000 0.813 60 L CB 0.749 42.811 42.059 0.005 0.000 1.118 60 L HN 0.850 nan 8.230 nan 0.000 0.471 61 T N -3.392 111.174 114.554 0.020 0.000 3.051 61 T HA -0.097 4.253 4.350 0.000 0.000 0.269 61 T C 1.241 175.964 174.700 0.039 0.000 1.127 61 T CA 0.896 63.008 62.100 0.020 0.000 1.107 61 T CB -0.292 68.584 68.868 0.014 0.000 0.898 61 T HN 0.603 nan 8.240 nan 0.000 0.517 62 S N 0.506 116.236 115.700 0.050 0.000 2.710 62 S HA 0.446 4.916 4.470 0.000 0.000 0.224 62 S C 1.709 176.452 174.600 0.237 0.000 0.948 62 S CA 0.005 58.254 58.200 0.082 0.000 0.949 62 S CB -0.893 62.281 63.200 -0.043 0.000 0.778 62 S HN 1.086 nan 8.310 nan 0.000 0.498 63 G N 0.281 109.178 108.800 0.162 0.000 2.203 63 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 63 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 63 G C -0.278 174.712 174.900 0.150 0.000 1.012 63 G CA 0.451 45.629 45.100 0.130 0.000 0.749 63 G HN 0.579 nan 8.290 nan 0.000 0.512 64 Y N -0.315 119.968 120.300 -0.027 0.000 2.446 64 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 64 Y C 0.227 176.101 175.900 -0.044 0.000 1.055 64 Y CA -1.405 56.675 58.100 -0.034 0.000 1.101 64 Y CB 1.792 40.221 38.460 -0.051 0.000 1.221 64 Y HN 0.122 nan 8.280 nan 0.000 0.460 65 E N 1.947 122.181 120.200 0.056 0.000 2.141 65 E HA 0.520 4.870 4.350 0.000 0.000 0.259 65 E C -1.142 175.481 176.600 0.039 0.000 0.883 65 E CA -0.583 55.833 56.400 0.026 0.000 0.744 65 E CB 1.313 31.011 29.700 -0.003 0.000 1.150 65 E HN 0.401 nan 8.360 nan 0.000 0.420 66 V N -0.275 119.649 119.914 0.017 0.000 3.040 66 V HA 0.715 4.835 4.120 0.000 0.000 0.312 66 V C -0.150 175.966 176.094 0.036 0.000 1.115 66 V CA -0.780 61.535 62.300 0.025 0.000 0.998 66 V CB 2.360 34.128 31.823 -0.092 0.000 1.042 66 V HN 0.433 nan 8.190 nan 0.000 0.433 67 T N 3.132 117.746 114.554 0.099 0.000 2.771 67 T HA 0.766 5.116 4.350 0.000 0.000 0.291 67 T C 0.011 174.805 174.700 0.157 0.000 0.954 67 T CA 0.423 62.582 62.100 0.099 0.000 1.045 67 T CB 0.859 69.787 68.868 0.099 0.000 0.917 67 T HN 1.413 nan 8.240 nan 0.000 0.484 68 A N 3.570 126.453 122.820 0.105 0.000 2.365 68 A HA 0.683 5.003 4.320 0.000 0.000 0.318 68 A C -1.113 176.513 177.584 0.069 0.000 1.091 68 A CA -0.769 51.354 52.037 0.143 0.000 0.763 68 A CB 0.878 19.949 19.000 0.118 0.000 1.248 68 A HN 0.818 nan 8.150 nan 0.000 0.442 69 Y N 1.339 121.587 120.300 -0.086 0.000 2.314 69 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 69 Y C -0.078 175.710 175.900 -0.186 0.000 1.266 69 Y CA -0.046 57.928 58.100 -0.210 0.000 1.391 69 Y CB 0.703 38.880 38.460 -0.472 0.000 1.306 69 Y HN 0.496 nan 8.280 nan 0.000 0.558 70 I N 7.558 127.590 120.570 -0.898 0.000 2.555 70 I HA 0.261 4.431 4.170 0.000 0.000 0.275 70 I C -2.280 173.615 176.117 -0.370 0.000 1.082 70 I CA -2.074 58.922 61.300 -0.507 0.000 1.167 70 I CB 0.793 38.431 38.000 -0.604 0.000 1.312 70 I HN 0.440 nan 8.210 nan 0.000 0.493 71 P HA 0.254 nan 4.420 nan 0.000 0.271 71 P C 0.233 177.623 177.300 0.151 0.000 1.233 71 P CA 0.512 63.874 63.100 0.436 0.000 0.789 71 P CB 0.975 33.040 31.700 0.609 0.000 0.951 72 G N 0.642 109.426 108.800 -0.028 0.000 2.675 72 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 72 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 72 G C 0.533 175.348 174.900 -0.143 0.000 1.215 72 G CA -0.433 44.498 45.100 -0.283 0.000 0.777 72 G HN 0.415 nan 8.290 nan 0.000 0.638 73 E N 0.098 120.194 120.200 -0.174 0.000 2.021 73 E HA -0.018 4.332 4.350 0.000 0.000 0.200 73 E C 1.629 178.209 176.600 -0.033 0.000 1.015 73 E CA 2.110 58.459 56.400 -0.085 0.000 0.824 73 E CB -0.290 29.359 29.700 -0.085 0.000 0.762 73 E HN 1.245 nan 8.360 nan 0.000 0.454 74 G N -0.264 108.521 108.800 -0.025 0.000 2.619 74 G HA2 0.495 4.455 3.960 0.000 0.000 0.296 74 G HA3 0.495 4.455 3.960 0.000 0.000 0.296 74 G C -0.897 174.028 174.900 0.041 0.000 1.334 74 G CA -0.520 44.578 45.100 -0.005 0.000 0.934 74 G HN 0.251 nan 8.290 nan 0.000 0.476 75 H N -0.788 118.252 119.070 -0.051 0.000 2.906 75 H HA 0.494 5.050 4.556 0.000 0.000 0.337 75 H C -0.812 174.497 175.328 -0.031 0.000 1.257 75 H CA -0.826 55.198 56.048 -0.040 0.000 1.192 75 H CB 2.030 31.761 29.762 -0.051 0.000 1.912 75 H HN 0.508 nan 8.280 nan 0.000 0.573 76 N N 0.931 119.652 118.700 0.035 0.000 2.299 76 N HA 0.123 4.863 4.740 0.000 0.000 0.246 76 N C -0.690 174.875 175.510 0.091 0.000 1.254 76 N CA -0.289 52.746 53.050 -0.024 0.000 0.879 76 N CB 0.483 38.974 38.487 0.005 0.000 1.214 76 N HN 0.400 nan 8.380 nan 0.000 0.510 77 L N 0.988 122.423 121.223 0.353 0.000 2.380 77 L HA 0.268 4.608 4.340 0.000 0.000 0.273 77 L C 0.606 177.553 176.870 0.128 0.000 1.138 77 L CA -0.026 54.946 54.840 0.221 0.000 0.832 77 L CB 0.811 42.970 42.059 0.167 0.000 1.124 77 L HN 0.069 nan 8.230 nan 0.000 0.454 78 Q N 1.003 120.828 119.800 0.040 0.000 3.105 78 Q HA 0.240 4.580 4.340 0.000 0.000 0.280 78 Q C 0.606 176.562 176.000 -0.074 0.000 1.042 78 Q CA -0.858 54.933 55.803 -0.020 0.000 0.857 78 Q CB 1.473 30.185 28.738 -0.044 0.000 1.468 78 Q HN 0.503 nan 8.270 nan 0.000 0.494 79 E N 0.342 120.434 120.200 -0.181 0.000 2.021 79 E HA -0.195 4.155 4.350 0.000 0.000 0.200 79 E C 0.902 177.323 176.600 -0.298 0.000 1.015 79 E CA 1.335 57.538 56.400 -0.328 0.000 0.824 79 E CB 0.019 29.345 29.700 -0.624 0.000 0.762 79 E HN 0.436 nan 8.360 nan 0.000 0.454 80 H N -0.056 119.014 119.070 0.001 0.000 2.537 80 H HA 0.158 4.714 4.556 0.000 0.000 0.295 80 H C 0.137 175.460 175.328 -0.008 0.000 1.054 80 H CA -0.006 56.039 56.048 -0.006 0.000 1.156 80 H CB -0.297 29.459 29.762 -0.010 0.000 1.468 80 H HN -0.018 nan 8.280 nan 0.000 0.551 81 S N 0.376 116.112 115.700 0.060 0.000 2.564 81 S HA 0.268 4.738 4.470 0.000 0.000 0.278 81 S C 0.612 175.231 174.600 0.032 0.000 1.333 81 S CA -0.739 57.489 58.200 0.046 0.000 1.048 81 S CB 1.914 65.139 63.200 0.042 0.000 0.900 81 S HN -0.012 nan 8.310 nan 0.000 0.505 82 V N 3.152 123.069 119.914 0.006 0.000 2.649 82 V HA 0.592 4.712 4.120 0.000 0.000 0.292 82 V C 0.332 176.444 176.094 0.030 0.000 1.055 82 V CA -0.242 62.023 62.300 -0.057 0.000 1.023 82 V CB 1.288 32.986 31.823 -0.208 0.000 0.992 82 V HN 0.830 nan 8.190 nan 0.000 0.480 83 V N 5.387 125.339 119.914 0.063 0.000 3.182 83 V HA 0.675 4.795 4.120 0.000 0.000 0.308 83 V C -1.710 174.584 176.094 0.334 0.000 1.240 83 V CA -0.801 61.629 62.300 0.216 0.000 1.063 83 V CB 2.478 34.370 31.823 0.114 0.000 1.076 83 V HN 0.694 nan 8.190 nan 0.000 0.446 84 L N 3.108 124.507 121.223 0.293 0.000 2.333 84 L HA 0.668 5.008 4.340 0.000 0.000 0.280 84 L C -0.727 176.248 176.870 0.174 0.000 1.004 84 L CA 0.114 55.087 54.840 0.222 0.000 0.820 84 L CB 1.332 43.400 42.059 0.014 0.000 1.247 84 L HN 0.594 nan 8.230 nan 0.000 0.416 85 I N 5.042 125.735 120.570 0.204 0.000 2.392 85 I HA 0.435 4.605 4.170 0.000 0.000 0.295 85 I C 0.699 177.033 176.117 0.362 0.000 0.985 85 I CA -0.340 61.095 61.300 0.225 0.000 1.221 85 I CB 1.437 39.496 38.000 0.099 0.000 1.366 85 I HN 0.743 nan 8.210 nan 0.000 0.467 86 R N 4.343 125.081 120.500 0.396 0.000 2.535 86 R HA 0.452 4.792 4.340 0.000 0.000 0.323 86 R C 0.270 176.696 176.300 0.209 0.000 0.979 86 R CA -0.031 56.310 56.100 0.402 0.000 1.120 86 R CB 0.564 31.198 30.300 0.557 0.000 1.306 86 R HN 0.734 nan 8.270 nan 0.000 0.540 87 G N -0.264 108.725 108.800 0.315 0.000 2.854 87 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 87 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 87 G C 0.051 174.966 174.900 0.024 0.000 1.202 87 G CA -0.361 44.815 45.100 0.127 0.000 0.878 87 G HN 1.061 nan 8.290 nan 0.000 0.583 88 G N 1.498 110.261 108.800 -0.062 0.000 2.952 88 G HA2 0.458 4.418 3.960 0.000 0.000 0.431 88 G HA3 0.458 4.418 3.960 0.000 0.000 0.431 88 G C -0.175 174.762 174.900 0.062 0.000 1.325 88 G CA 0.127 45.175 45.100 -0.087 0.000 1.146 88 G HN 0.866 nan 8.290 nan 0.000 0.581 89 R N -0.305 120.183 120.500 -0.020 0.000 2.571 89 R HA 0.726 5.066 4.340 0.000 0.000 0.259 89 R C -0.168 176.186 176.300 0.090 0.000 1.226 89 R CA -0.661 55.449 56.100 0.015 0.000 1.157 89 R CB 0.980 31.247 30.300 -0.055 0.000 1.220 89 R HN 0.337 nan 8.270 nan 0.000 0.605 90 V N 1.640 121.570 119.914 0.026 0.000 2.447 90 V HA 0.071 4.191 4.120 0.000 0.000 0.292 90 V C 0.654 176.733 176.094 -0.025 0.000 1.021 90 V CA -0.623 61.658 62.300 -0.032 0.000 0.850 90 V CB 1.443 33.197 31.823 -0.114 0.000 1.005 90 V HN 0.681 nan 8.190 nan 0.000 0.426 91 K N 3.095 123.478 120.400 -0.029 0.000 2.113 91 K HA -0.190 4.130 4.320 0.000 0.000 0.208 91 K C 1.351 177.945 176.600 -0.009 0.000 1.047 91 K CA 2.153 58.429 56.287 -0.019 0.000 0.928 91 K CB -0.002 32.486 32.500 -0.020 0.000 0.716 91 K HN 0.713 nan 8.250 nan 0.000 0.446 92 D N -0.220 120.174 120.400 -0.010 0.000 2.123 92 D HA -0.040 4.600 4.640 0.000 0.000 0.200 92 D C 0.142 176.455 176.300 0.022 0.000 0.976 92 D CA 0.718 54.723 54.000 0.008 0.000 0.831 92 D CB 0.026 40.834 40.800 0.013 0.000 0.974 92 D HN 0.186 nan 8.370 nan 0.000 0.469 93 L N 2.533 123.775 121.223 0.031 0.000 2.295 93 L HA 0.281 4.621 4.340 0.000 0.000 0.288 93 L C -2.267 174.627 176.870 0.040 0.000 1.079 93 L CA -1.810 53.059 54.840 0.048 0.000 0.830 93 L CB 0.687 42.796 42.059 0.083 0.000 1.200 93 L HN -0.288 nan 8.230 nan 0.000 0.438 94 P HA 0.091 nan 4.420 nan 0.000 0.263 94 P C 0.823 178.148 177.300 0.041 0.000 1.195 94 P CA 0.397 63.515 63.100 0.030 0.000 0.762 94 P CB 0.866 32.581 31.700 0.025 0.000 0.799 95 G N 1.611 110.437 108.800 0.044 0.000 2.131 95 G HA2 -0.147 3.813 3.960 0.000 0.000 0.223 95 G HA3 -0.147 3.813 3.960 0.000 0.000 0.223 95 G C -0.233 174.721 174.900 0.090 0.000 0.990 95 G CA -0.306 44.831 45.100 0.063 0.000 0.671 95 G HN 0.499 nan 8.290 nan 0.000 0.521 96 V N 0.425 120.388 119.914 0.082 0.000 2.325 96 V HA 0.465 4.585 4.120 0.000 0.000 0.280 96 V C 1.045 177.182 176.094 0.071 0.000 1.016 96 V CA -0.654 61.717 62.300 0.119 0.000 0.818 96 V CB 1.183 33.078 31.823 0.119 0.000 1.019 96 V HN 0.340 nan 8.190 nan 0.000 0.434 97 R N 2.344 122.875 120.500 0.052 0.000 2.362 97 R HA 0.298 4.638 4.340 0.000 0.000 0.227 97 R C -0.757 175.177 176.300 -0.611 0.000 0.905 97 R CA 0.362 56.252 56.100 -0.350 0.000 1.067 97 R CB 0.469 30.380 30.300 -0.647 0.000 1.078 97 R HN 0.646 nan 8.270 nan 0.000 0.516 98 Y N -1.533 118.848 120.300 0.135 0.000 2.553 98 Y HA 0.394 4.944 4.550 0.000 0.000 0.347 98 Y C -0.145 175.901 175.900 0.243 0.000 1.019 98 Y CA -1.565 56.642 58.100 0.179 0.000 1.032 98 Y CB 0.810 39.346 38.460 0.126 0.000 1.284 98 Y HN -0.142 nan 8.280 nan 0.000 0.466 99 H N 0.814 120.043 119.070 0.264 0.000 2.525 99 H HA 0.582 5.138 4.556 0.000 0.000 0.340 99 H C -0.706 174.760 175.328 0.230 0.000 1.168 99 H CA -0.769 55.429 56.048 0.249 0.000 1.247 99 H CB 1.315 31.194 29.762 0.195 0.000 1.568 99 H HN 0.578 nan 8.280 nan 0.000 0.536 100 I N 2.072 122.799 120.570 0.261 0.000 2.353 100 I HA 0.104 4.274 4.170 0.000 0.000 0.293 100 I C -0.327 175.900 176.117 0.183 0.000 0.992 100 I CA -0.806 60.602 61.300 0.180 0.000 1.268 100 I CB 1.244 39.293 38.000 0.081 0.000 1.387 100 I HN 0.197 nan 8.210 nan 0.000 0.478 101 V N 7.883 127.881 119.914 0.140 0.000 2.421 101 V HA 0.132 4.252 4.120 0.000 0.000 0.271 101 V C 0.648 176.771 176.094 0.049 0.000 1.031 101 V CA -0.290 62.053 62.300 0.071 0.000 1.032 101 V CB -0.159 31.627 31.823 -0.061 0.000 1.009 101 V HN 0.622 nan 8.190 nan 0.000 0.477 102 R N 3.822 124.373 120.500 0.086 0.000 2.340 102 R HA 0.498 4.838 4.340 0.000 0.000 0.300 102 R C 1.211 177.535 176.300 0.039 0.000 1.069 102 R CA 0.477 56.629 56.100 0.087 0.000 0.984 102 R CB 0.990 31.387 30.300 0.162 0.000 1.003 102 R HN 1.047 nan 8.270 nan 0.000 0.459 103 G N 1.225 110.037 108.800 0.020 0.000 2.179 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 103 G C -0.212 174.645 174.900 -0.072 0.000 0.990 103 G CA -0.379 44.714 45.100 -0.012 0.000 0.646 103 G HN 0.441 nan 8.290 nan 0.000 0.517 104 V N 1.222 121.072 119.914 -0.108 0.000 2.448 104 V HA 0.732 4.852 4.120 0.000 0.000 0.295 104 V C 0.740 176.749 176.094 -0.142 0.000 1.025 104 V CA -0.063 62.076 62.300 -0.269 0.000 0.859 104 V CB 0.464 32.017 31.823 -0.449 0.000 0.988 104 V HN 0.567 nan 8.190 nan 0.000 0.431 105 Y N 1.840 122.130 120.300 -0.017 0.000 2.916 105 Y HA -0.369 4.181 4.550 0.000 0.000 0.465 105 Y C 1.454 177.357 175.900 0.005 0.000 1.210 105 Y CA 0.525 58.622 58.100 -0.005 0.000 2.457 105 Y CB -0.931 37.527 38.460 -0.004 0.000 1.246 105 Y HN 0.574 nan 8.280 nan 0.000 0.635 106 D N 0.890 121.429 120.400 0.231 0.000 2.310 106 D HA 0.096 4.736 4.640 0.000 0.000 0.212 106 D C 0.543 176.903 176.300 0.101 0.000 0.965 106 D CA 1.276 55.348 54.000 0.121 0.000 0.879 106 D CB -0.399 40.451 40.800 0.083 0.000 0.921 106 D HN 0.545 nan 8.370 nan 0.000 0.510 107 A N 0.712 123.600 122.820 0.112 0.000 2.410 107 A HA 0.538 4.858 4.320 0.000 0.000 0.292 107 A C 0.546 178.171 177.584 0.069 0.000 1.232 107 A CA -0.278 51.811 52.037 0.087 0.000 0.893 107 A CB -0.037 19.012 19.000 0.081 0.000 1.131 107 A HN 0.140 nan 8.150 nan 0.000 0.530 108 A N 2.772 125.631 122.820 0.066 0.000 2.366 108 A HA 0.623 4.943 4.320 0.000 0.000 0.249 108 A C 0.960 178.578 177.584 0.056 0.000 1.084 108 A CA 0.239 52.306 52.037 0.050 0.000 0.794 108 A CB 0.067 19.091 19.000 0.040 0.000 1.034 108 A HN 1.448 nan 8.150 nan 0.000 0.491 109 G N -0.938 107.892 108.800 0.049 0.000 2.562 109 G HA2 0.475 4.435 3.960 0.000 0.000 0.275 109 G HA3 0.475 4.435 3.960 0.000 0.000 0.275 109 G C -0.204 174.731 174.900 0.058 0.000 1.196 109 G CA -0.466 44.674 45.100 0.066 0.000 0.908 109 G HN 0.849 nan 8.290 nan 0.000 0.524 110 V N 0.656 120.610 119.914 0.067 0.000 2.572 110 V HA 0.137 4.257 4.120 0.000 0.000 0.291 110 V C 0.492 176.598 176.094 0.020 0.000 1.039 110 V CA -0.102 62.209 62.300 0.019 0.000 1.055 110 V CB 0.657 32.450 31.823 -0.050 0.000 0.969 110 V HN 0.623 nan 8.190 nan 0.000 0.482 111 K N 2.909 123.311 120.400 0.003 0.000 2.118 111 K HA 0.406 4.726 4.320 0.000 0.000 0.264 111 K C 0.119 176.718 176.600 -0.001 0.000 1.000 111 K CA -0.500 55.789 56.287 0.004 0.000 0.929 111 K CB 0.529 33.028 32.500 -0.002 0.000 1.021 111 K HN 0.715 nan 8.250 nan 0.000 0.463 112 D N -0.097 120.307 120.400 0.006 0.000 2.946 112 D HA -0.168 4.472 4.640 0.000 0.000 0.202 112 D C -0.384 175.923 176.300 0.012 0.000 1.068 112 D CA 0.958 54.961 54.000 0.005 0.000 1.011 112 D CB -0.449 40.350 40.800 -0.003 0.000 1.105 112 D HN 0.370 nan 8.370 nan 0.000 0.425 113 R N 0.630 121.143 120.500 0.022 0.000 2.442 113 R HA 0.213 4.553 4.340 0.000 0.000 0.291 113 R C 1.189 177.520 176.300 0.053 0.000 1.069 113 R CA 0.503 56.630 56.100 0.045 0.000 1.022 113 R CB 0.535 30.887 30.300 0.087 0.000 0.976 113 R HN 0.231 nan 8.270 nan 0.000 0.443 114 K N 2.082 122.515 120.400 0.055 0.000 2.517 114 K HA 0.174 4.494 4.320 0.000 0.000 0.210 114 K C 0.469 177.099 176.600 0.051 0.000 1.166 114 K CA -0.054 56.260 56.287 0.045 0.000 1.030 114 K CB 1.115 33.633 32.500 0.030 0.000 0.974 114 K HN 0.378 nan 8.250 nan 0.000 0.585 115 K N 0.211 120.655 120.400 0.073 0.000 3.934 115 K HA 0.223 4.543 4.320 0.000 0.000 0.239 115 K C 0.544 177.188 176.600 0.073 0.000 1.230 115 K CA -0.148 56.180 56.287 0.068 0.000 1.588 115 K CB 0.157 32.698 32.500 0.069 0.000 2.333 115 K HN -0.261 nan 8.250 nan 0.000 0.482 116 S N 3.189 118.949 115.700 0.099 0.000 3.361 116 S HA 0.046 4.516 4.470 0.000 0.000 0.246 116 S C 0.935 175.552 174.600 0.028 0.000 1.237 116 S CA 0.175 58.400 58.200 0.042 0.000 1.240 116 S CB -0.606 62.608 63.200 0.025 0.000 1.154 116 S HN 0.227 nan 8.310 nan 0.000 0.461 117 R N 0.844 121.385 120.500 0.070 0.000 2.200 117 R HA -0.098 4.242 4.340 0.000 0.000 0.234 117 R C 2.449 178.756 176.300 0.012 0.000 1.127 117 R CA 1.165 57.314 56.100 0.082 0.000 0.989 117 R CB -0.551 29.788 30.300 0.065 0.000 0.869 117 R HN 0.438 nan 8.270 nan 0.000 0.459 118 S N 1.013 116.690 115.700 -0.039 0.000 2.359 118 S HA -0.126 4.344 4.470 0.000 0.000 0.224 118 S C 0.552 175.089 174.600 -0.105 0.000 1.035 118 S CA 1.207 59.371 58.200 -0.059 0.000 1.018 118 S CB 0.083 63.246 63.200 -0.062 0.000 0.876 118 S HN 0.248 nan 8.310 nan 0.000 0.448 119 K N -0.447 119.816 120.400 -0.228 0.000 2.118 119 K HA 0.336 4.656 4.320 0.000 0.000 0.264 119 K C -0.309 176.052 176.600 -0.398 0.000 1.000 119 K CA -0.254 55.800 56.287 -0.389 0.000 0.929 119 K CB 0.332 32.443 32.500 -0.649 0.000 1.021 119 K HN 0.468 nan 8.250 nan 0.000 0.463 120 Y N -0.901 119.425 120.300 0.042 0.000 4.912 120 Y HA -0.227 4.323 4.550 0.000 0.000 0.252 120 Y C 0.986 176.899 175.900 0.022 0.000 0.965 120 Y CA -0.154 57.971 58.100 0.042 0.000 1.978 120 Y CB -2.109 36.377 38.460 0.044 0.000 1.477 120 Y HN 1.076 nan 8.280 nan 0.000 0.606 121 G N 2.547 111.407 108.800 0.099 0.000 2.113 121 G HA2 -0.159 3.801 3.960 0.000 0.000 0.253 121 G HA3 -0.159 3.801 3.960 0.000 0.000 0.253 121 G C 0.344 175.276 174.900 0.054 0.000 0.781 121 G CA 1.200 46.327 45.100 0.045 0.000 1.077 121 G HN 0.910 nan 8.290 nan 0.000 0.396 122 T N -1.562 113.032 114.554 0.067 0.000 2.794 122 T HA 0.634 4.984 4.350 0.000 0.000 0.280 122 T C 0.400 175.120 174.700 0.032 0.000 0.987 122 T CA -1.126 61.006 62.100 0.054 0.000 0.993 122 T CB 2.208 71.119 68.868 0.072 0.000 0.939 122 T HN 0.207 nan 8.240 nan 0.000 0.449 123 K N 2.212 122.625 120.400 0.021 0.000 2.230 123 K HA 0.181 4.501 4.320 0.000 0.000 0.253 123 K C 0.358 176.968 176.600 0.016 0.000 1.008 123 K CA -0.467 55.828 56.287 0.013 0.000 0.910 123 K CB 0.660 33.165 32.500 0.008 0.000 0.994 123 K HN 0.695 nan 8.250 nan 0.000 0.495 124 K N 3.119 123.526 120.400 0.011 0.000 2.379 124 K HA 0.072 4.392 4.320 0.000 0.000 0.284 124 K C -1.952 174.655 176.600 0.011 0.000 1.044 124 K CA -1.255 55.039 56.287 0.012 0.000 0.974 124 K CB 0.332 32.837 32.500 0.008 0.000 0.962 124 K HN 0.304 nan 8.250 nan 0.000 0.474 125 P HA 0.041 nan 4.420 nan 0.000 0.269 125 P C -1.386 175.919 177.300 0.009 0.000 1.252 125 P CA -0.501 62.606 63.100 0.011 0.000 0.780 125 P CB 0.416 32.124 31.700 0.013 0.000 0.829 126 K N 3.082 123.486 120.400 0.007 0.000 1.895 126 K HA -0.086 4.234 4.320 0.000 0.000 0.229 126 K C 0.615 177.218 176.600 0.005 0.000 1.161 126 K CA 0.325 56.616 56.287 0.006 0.000 1.288 126 K CB -1.164 31.339 32.500 0.005 0.000 0.962 126 K HN 0.540 nan 8.250 nan 0.000 0.326 127 E N 1.074 121.277 120.200 0.006 0.000 2.465 127 E HA 0.237 4.587 4.350 0.000 0.000 0.260 127 E C -0.347 176.256 176.600 0.004 0.000 0.980 127 E CA -0.277 56.127 56.400 0.005 0.000 0.927 127 E CB 0.609 30.312 29.700 0.006 0.000 0.934 127 E HN 0.527 nan 8.360 nan 0.000 0.459 128 A N 0.000 122.822 122.820 0.004 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.003 0.000 0.836 128 A CB 0.000 19.002 19.000 0.003 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486