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 1pnx_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 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.851 113.703 114.554 -0.001 0.000 2.856 6 T HA 0.210 4.560 4.350 0.000 0.000 0.306 6 T C 1.327 176.026 174.700 -0.001 0.000 1.062 6 T CA -0.619 61.481 62.100 -0.001 0.000 1.083 6 T CB 0.487 69.355 68.868 -0.001 0.000 0.984 6 T HN 0.263 nan 8.240 nan 0.000 0.542 7 I N 1.814 122.384 120.570 -0.001 0.000 2.208 7 I HA -0.140 4.030 4.170 0.000 0.000 0.245 7 I C 2.502 178.618 176.117 -0.001 0.000 1.097 7 I CA 1.711 63.011 61.300 -0.001 0.000 1.363 7 I CB -1.570 36.430 38.000 -0.001 0.000 1.051 7 I HN 0.833 nan 8.210 nan 0.000 0.413 8 N N 0.745 119.445 118.700 -0.001 0.000 2.223 8 N HA -0.210 4.530 4.740 0.000 0.000 0.185 8 N C 1.840 177.350 175.510 -0.000 0.000 1.016 8 N CA 1.304 54.353 53.050 -0.000 0.000 0.863 8 N CB 0.044 38.531 38.487 -0.000 0.000 0.983 8 N HN 0.393 nan 8.380 nan 0.000 0.429 9 Q N -0.212 119.587 119.800 -0.000 0.000 2.046 9 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 9 Q C 2.103 178.103 176.000 -0.000 0.000 0.975 9 Q CA 1.070 56.873 55.803 -0.000 0.000 0.836 9 Q CB -0.139 28.599 28.738 -0.000 0.000 0.896 9 Q HN 0.418 nan 8.270 nan 0.000 0.428 10 L N 0.193 121.416 121.223 -0.001 0.000 2.081 10 L HA -0.217 4.123 4.340 0.000 0.000 0.212 10 L C 2.313 179.182 176.870 -0.001 0.000 1.080 10 L CA 0.829 55.668 54.840 -0.001 0.000 0.754 10 L CB -0.394 41.664 42.059 -0.001 0.000 0.893 10 L HN 0.125 nan 8.230 nan 0.000 0.433 11 V N -0.600 119.314 119.914 -0.001 0.000 2.427 11 V HA -0.244 3.876 4.120 0.000 0.000 0.248 11 V C 2.555 178.649 176.094 -0.000 0.000 1.051 11 V CA 1.586 63.886 62.300 -0.000 0.000 1.048 11 V CB -0.574 31.249 31.823 -0.000 0.000 0.666 11 V HN 0.405 nan 8.190 nan 0.000 0.456 12 R N 0.209 120.709 120.500 -0.000 0.000 2.056 12 R HA -0.054 4.286 4.340 0.000 0.000 0.227 12 R C 2.420 178.720 176.300 -0.000 0.000 1.149 12 R CA 1.434 57.534 56.100 -0.000 0.000 0.937 12 R CB -0.238 30.062 30.300 -0.000 0.000 0.835 12 R HN 0.447 nan 8.270 nan 0.000 0.430 13 K N -0.544 119.856 120.400 -0.000 0.000 2.128 13 K HA 0.140 4.460 4.320 0.000 0.000 0.202 13 K C 0.783 177.383 176.600 -0.000 0.000 1.050 13 K CA 0.533 56.820 56.287 -0.000 0.000 0.966 13 K CB 0.205 32.705 32.500 -0.000 0.000 0.759 13 K HN 0.347 nan 8.250 nan 0.000 0.454 14 G N 2.105 110.904 108.800 -0.000 0.000 2.856 14 G HA2 -0.227 3.733 3.960 0.000 0.000 0.674 14 G HA3 -0.227 3.733 3.960 0.000 0.000 0.674 14 G C -0.933 173.967 174.900 -0.001 0.000 1.519 14 G CA -0.784 44.316 45.100 -0.001 0.000 0.940 14 G HN 0.072 nan 8.290 nan 0.000 0.564 15 R N 0.545 121.045 120.500 -0.001 0.000 2.594 15 R HA 0.315 4.655 4.340 0.000 0.000 0.272 15 R C 0.781 177.080 176.300 -0.001 0.000 1.074 15 R CA -0.151 55.948 56.100 -0.001 0.000 1.105 15 R CB 0.840 31.139 30.300 -0.001 0.000 1.008 15 R HN 0.835 nan 8.270 nan 0.000 0.472 16 E N 2.687 122.886 120.200 -0.001 0.000 2.134 16 E HA 0.119 4.469 4.350 0.000 0.000 0.278 16 E C -0.721 175.878 176.600 -0.001 0.000 0.959 16 E CA -0.739 55.661 56.400 -0.001 0.000 0.783 16 E CB 0.842 30.542 29.700 -0.000 0.000 1.095 16 E HN 0.076 nan 8.360 nan 0.000 0.399 17 K N 2.852 123.252 120.400 -0.001 0.000 2.350 17 K HA 0.156 4.476 4.320 0.000 0.000 0.279 17 K C -0.320 176.279 176.600 -0.002 0.000 1.027 17 K CA -0.392 55.894 56.287 -0.002 0.000 0.969 17 K CB 1.405 33.904 32.500 -0.002 0.000 0.954 17 K HN 0.403 nan 8.250 nan 0.000 0.474 18 V N 4.030 123.942 119.914 -0.003 0.000 2.740 18 V HA 0.047 4.167 4.120 0.000 0.000 0.303 18 V C 0.841 176.934 176.094 -0.003 0.000 1.054 18 V CA 0.055 62.354 62.300 -0.003 0.000 1.106 18 V CB 0.235 32.056 31.823 -0.004 0.000 0.957 18 V HN 0.553 nan 8.190 nan 0.000 0.486 19 R N 3.846 124.345 120.500 -0.002 0.000 2.272 19 R HA 0.338 4.678 4.340 0.000 0.000 0.323 19 R C -0.342 175.956 176.300 -0.003 0.000 1.002 19 R CA -0.631 55.468 56.100 -0.002 0.000 0.900 19 R CB 1.081 31.382 30.300 0.000 0.000 1.151 19 R HN 0.646 nan 8.270 nan 0.000 0.507 20 K N 2.487 122.884 120.400 -0.006 0.000 2.436 20 K HA 0.035 4.355 4.320 0.000 0.000 0.275 20 K C -0.139 176.457 176.600 -0.007 0.000 0.999 20 K CA 0.500 56.782 56.287 -0.008 0.000 0.980 20 K CB 0.664 33.157 32.500 -0.012 0.000 0.919 20 K HN 0.220 nan 8.250 nan 0.000 0.484 21 K N 1.325 121.721 120.400 -0.007 0.000 2.244 21 K HA 0.139 4.459 4.320 0.000 0.000 0.260 21 K C -0.206 176.388 176.600 -0.010 0.000 0.951 21 K CA -0.496 55.788 56.287 -0.004 0.000 0.826 21 K CB 1.912 34.412 32.500 -0.000 0.000 1.108 21 K HN 0.499 nan 8.250 nan 0.000 0.433 22 S N 1.645 117.340 115.700 -0.008 0.000 2.569 22 S HA 0.012 4.482 4.470 0.000 0.000 0.274 22 S C 0.401 174.987 174.600 -0.022 0.000 1.353 22 S CA 0.283 58.473 58.200 -0.016 0.000 1.023 22 S CB 0.413 63.605 63.200 -0.012 0.000 0.876 22 S HN 0.618 nan 8.310 nan 0.000 0.540 23 K N 1.561 121.937 120.400 -0.040 0.000 2.469 23 K HA 0.309 4.629 4.320 0.000 0.000 0.204 23 K C -1.114 175.426 176.600 -0.100 0.000 1.047 23 K CA -0.017 56.231 56.287 -0.064 0.000 1.072 23 K CB 1.082 33.537 32.500 -0.075 0.000 0.863 23 K HN 0.369 nan 8.250 nan 0.000 0.530 24 V N 2.264 122.149 119.914 -0.049 0.000 2.670 24 V HA 0.154 4.274 4.120 0.000 0.000 0.258 24 V C -2.731 173.414 176.094 0.085 0.000 0.906 24 V CA -1.055 61.252 62.300 0.012 0.000 0.887 24 V CB 1.404 33.237 31.823 0.017 0.000 1.059 24 V HN -0.018 nan 8.190 nan 0.000 0.484 25 P HA 0.182 nan 4.420 nan 0.000 0.231 25 P C 0.914 178.027 177.300 -0.313 0.000 1.756 25 P CA 0.216 63.240 63.100 -0.127 0.000 0.990 25 P CB 0.263 31.882 31.700 -0.135 0.000 1.973 26 A N 1.415 124.163 122.820 -0.120 0.000 2.268 26 A HA 0.113 4.433 4.320 0.000 0.000 0.221 26 A C 0.811 178.269 177.584 -0.211 0.000 1.287 26 A CA -0.058 51.866 52.037 -0.188 0.000 0.902 26 A CB -1.252 17.720 19.000 -0.048 0.000 0.877 26 A HN 0.386 nan 8.150 nan 0.000 0.487 27 L N -1.817 119.231 121.223 -0.292 0.000 1.897 27 L HA -0.360 3.980 4.340 0.000 0.000 0.351 27 L C 1.120 177.942 176.870 -0.080 0.000 1.158 27 L CA 1.924 56.652 54.840 -0.186 0.000 1.239 27 L CB -0.400 41.569 42.059 -0.150 0.000 0.660 27 L HN 0.689 nan 8.230 nan 0.000 0.294 28 K N 0.168 120.550 120.400 -0.030 0.000 2.887 28 K HA -0.264 4.056 4.320 0.000 0.000 0.265 28 K C 0.957 177.542 176.600 -0.023 0.000 1.023 28 K CA 1.227 57.506 56.287 -0.013 0.000 0.787 28 K CB -2.028 30.470 32.500 -0.004 0.000 1.213 28 K HN 1.566 nan 8.250 nan 0.000 0.462 29 G N 0.275 109.053 108.800 -0.038 0.000 2.450 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.302 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.302 29 G C 0.240 175.111 174.900 -0.047 0.000 0.957 29 G CA 0.656 45.731 45.100 -0.041 0.000 1.005 29 G HN 0.732 nan 8.290 nan 0.000 0.514 30 A N -0.360 122.429 122.820 -0.050 0.000 2.287 30 A HA 0.796 5.116 4.320 0.000 0.000 0.273 30 A C -0.124 177.392 177.584 -0.113 0.000 1.091 30 A CA -0.650 51.358 52.037 -0.049 0.000 0.817 30 A CB 0.744 19.736 19.000 -0.013 0.000 1.069 30 A HN 0.161 nan 8.150 nan 0.000 0.492 31 P HA 0.167 nan 4.420 nan 0.000 0.221 31 P C -0.617 176.179 177.300 -0.840 0.000 1.155 31 P CA 1.014 63.832 63.100 -0.470 0.000 0.812 31 P CB 0.100 31.584 31.700 -0.360 0.000 0.801 32 F N -2.199 117.758 119.950 0.012 0.000 2.645 32 F HA 0.601 5.128 4.527 0.000 0.000 0.310 32 F C 0.052 175.859 175.800 0.011 0.000 1.102 32 F CA -1.010 57.001 58.000 0.018 0.000 0.952 32 F CB 1.679 40.693 39.000 0.023 0.000 1.326 32 F HN -0.510 nan 8.300 nan 0.000 0.456 33 R N 1.013 121.640 120.500 0.213 0.000 2.651 33 R HA 0.662 5.002 4.340 0.000 0.000 0.278 33 R C -1.524 174.844 176.300 0.114 0.000 1.010 33 R CA -0.929 55.232 56.100 0.101 0.000 0.896 33 R CB 1.902 32.192 30.300 -0.017 0.000 1.211 33 R HN 0.787 nan 8.270 nan 0.000 0.456 34 R N 1.771 122.330 120.500 0.098 0.000 2.460 34 R HA 0.827 5.167 4.340 0.000 0.000 0.303 34 R C -0.576 175.718 176.300 -0.011 0.000 0.968 34 R CA -0.632 55.514 56.100 0.077 0.000 0.889 34 R CB 1.913 32.233 30.300 0.034 0.000 1.123 34 R HN 0.619 nan 8.270 nan 0.000 0.455 35 G N 0.977 109.766 108.800 -0.018 0.000 2.949 35 G HA2 0.551 4.511 3.960 0.000 0.000 0.285 35 G HA3 0.551 4.511 3.960 0.000 0.000 0.285 35 G C -1.478 173.401 174.900 -0.034 0.000 1.395 35 G CA -0.900 44.182 45.100 -0.029 0.000 0.901 35 G HN 0.414 nan 8.290 nan 0.000 0.519 36 V N -0.280 119.624 119.914 -0.017 0.000 2.555 36 V HA 0.340 4.460 4.120 0.000 0.000 0.302 36 V C 0.227 176.336 176.094 0.026 0.000 1.038 36 V CA -0.810 61.490 62.300 0.000 0.000 0.887 36 V CB 1.282 33.105 31.823 0.000 0.000 0.991 36 V HN 0.911 nan 8.190 nan 0.000 0.434 37 C N 3.420 122.742 119.300 0.036 0.000 2.676 37 C HA 0.337 4.797 4.460 0.000 0.000 0.416 37 C C 1.801 176.827 174.990 0.061 0.000 1.299 37 C CA 0.258 59.295 59.018 0.032 0.000 2.048 37 C CB 0.361 28.109 27.740 0.013 0.000 2.713 37 C HN 1.084 nan 8.230 nan 0.000 0.624 38 T N 0.425 115.003 114.554 0.041 0.000 3.176 38 T HA 0.169 4.519 4.350 0.000 0.000 0.259 38 T C -0.217 174.497 174.700 0.023 0.000 0.978 38 T CA 0.314 62.447 62.100 0.055 0.000 1.050 38 T CB 0.329 69.225 68.868 0.046 0.000 1.136 38 T HN 0.490 nan 8.240 nan 0.000 0.465 39 V N 2.135 122.054 119.914 0.009 0.000 2.569 39 V HA 0.464 4.584 4.120 0.000 0.000 0.301 39 V C -0.485 175.603 176.094 -0.010 0.000 1.044 39 V CA -0.842 61.457 62.300 -0.001 0.000 0.874 39 V CB 2.218 34.045 31.823 0.007 0.000 1.002 39 V HN 0.061 nan 8.190 nan 0.000 0.424 40 V N 5.024 124.932 119.914 -0.010 0.000 2.584 40 V HA 0.250 4.370 4.120 0.000 0.000 0.319 40 V C 1.054 177.150 176.094 0.003 0.000 1.363 40 V CA -0.023 62.271 62.300 -0.010 0.000 1.518 40 V CB -0.239 31.605 31.823 0.034 0.000 1.514 40 V HN 0.867 nan 8.190 nan 0.000 0.553 41 R N 0.940 121.436 120.500 -0.007 0.000 3.271 41 R HA 0.207 4.547 4.340 0.000 0.000 0.245 41 R C -0.273 176.025 176.300 -0.002 0.000 1.112 41 R CA 0.470 56.570 56.100 0.000 0.000 1.102 41 R CB 0.369 30.670 30.300 0.002 0.000 0.928 41 R HN 0.395 nan 8.270 nan 0.000 0.497 42 T N 0.835 115.390 114.554 0.002 0.000 3.755 42 T HA 0.220 4.570 4.350 0.000 0.000 0.327 42 T C -0.978 173.729 174.700 0.012 0.000 0.801 42 T CA -0.619 61.482 62.100 0.003 0.000 1.026 42 T CB 1.069 69.944 68.868 0.011 0.000 1.040 42 T HN 0.298 nan 8.240 nan 0.000 0.470 43 V N 2.948 122.872 119.914 0.017 0.000 3.264 43 V HA 0.658 4.778 4.120 0.000 0.000 0.304 43 V C 1.131 177.246 176.094 0.035 0.000 1.086 43 V CA -0.620 61.696 62.300 0.028 0.000 1.090 43 V CB 1.282 33.127 31.823 0.037 0.000 1.112 43 V HN 0.946 nan 8.190 nan 0.000 0.472 44 T N -0.024 114.550 114.554 0.033 0.000 2.888 44 T HA 0.622 4.972 4.350 0.000 0.000 0.284 44 T C -2.594 172.127 174.700 0.036 0.000 1.017 44 T CA -1.998 60.122 62.100 0.033 0.000 1.022 44 T CB 1.736 70.619 68.868 0.024 0.000 1.013 44 T HN 0.455 nan 8.240 nan 0.000 0.465 45 P HA 0.244 nan 4.420 nan 0.000 0.278 45 P C -0.361 176.953 177.300 0.023 0.000 1.270 45 P CA -0.629 62.490 63.100 0.033 0.000 0.800 45 P CB 0.455 32.173 31.700 0.031 0.000 1.142 46 K N -0.149 120.262 120.400 0.018 0.000 2.312 46 K HA 0.282 4.602 4.320 0.000 0.000 0.236 46 K C 0.699 177.305 176.600 0.010 0.000 1.079 46 K CA -0.632 55.663 56.287 0.013 0.000 0.900 46 K CB 0.804 33.311 32.500 0.011 0.000 1.297 46 K HN 0.230 nan 8.250 nan 0.000 0.498 47 K N -1.052 119.353 120.400 0.008 0.000 3.169 47 K HA -0.302 4.018 4.320 0.000 0.000 0.200 47 K C -1.040 175.564 176.600 0.007 0.000 0.740 47 K CA 2.539 58.829 56.287 0.006 0.000 0.792 47 K CB -2.240 30.262 32.500 0.004 0.000 0.704 47 K HN 0.668 nan 8.250 nan 0.000 0.814 48 P HA 0.002 nan 4.420 nan 0.000 0.212 48 P C -0.390 176.915 177.300 0.009 0.000 1.163 48 P CA 0.629 63.733 63.100 0.007 0.000 0.892 48 P CB -0.229 31.474 31.700 0.005 0.000 0.766 49 N N 0.440 119.146 118.700 0.010 0.000 2.121 49 N HA 0.069 4.809 4.740 0.000 0.000 0.260 49 N C 0.144 175.665 175.510 0.017 0.000 1.229 49 N CA 0.572 53.631 53.050 0.014 0.000 0.830 49 N CB 0.052 38.548 38.487 0.015 0.000 1.073 49 N HN 0.146 nan 8.380 nan 0.000 0.465 50 S N 0.132 115.844 115.700 0.020 0.000 2.546 50 S HA 0.797 5.267 4.470 0.000 0.000 0.272 50 S C -1.345 173.271 174.600 0.027 0.000 1.140 50 S CA 0.116 58.329 58.200 0.022 0.000 0.920 50 S CB 1.509 64.719 63.200 0.017 0.000 1.083 50 S HN 0.866 nan 8.310 nan 0.000 0.476 51 A N 2.892 125.730 122.820 0.030 0.000 2.323 51 A HA 0.422 4.742 4.320 0.000 0.000 0.293 51 A C -2.280 175.327 177.584 0.038 0.000 0.991 51 A CA -0.776 51.282 52.037 0.035 0.000 0.559 51 A CB -0.085 18.942 19.000 0.045 0.000 1.486 51 A HN 0.870 nan 8.150 nan 0.000 0.577 52 L N 1.031 122.277 121.223 0.039 0.000 2.426 52 L HA 0.419 4.759 4.340 0.000 0.000 0.255 52 L C 0.290 177.185 176.870 0.042 0.000 1.080 52 L CA -0.469 54.391 54.840 0.034 0.000 0.960 52 L CB 0.703 42.776 42.059 0.022 0.000 1.326 52 L HN 0.631 nan 8.230 nan 0.000 0.441 53 R N 1.622 122.161 120.500 0.064 0.000 2.484 53 R HA 0.081 4.421 4.340 0.000 0.000 0.293 53 R C -0.252 176.026 176.300 -0.036 0.000 1.023 53 R CA -0.057 56.093 56.100 0.083 0.000 1.037 53 R CB 0.254 30.674 30.300 0.201 0.000 0.951 53 R HN 0.130 nan 8.270 nan 0.000 0.418 54 K N 2.300 122.597 120.400 -0.172 0.000 2.316 54 K HA 0.239 4.559 4.320 0.000 0.000 0.289 54 K C -0.595 175.791 176.600 -0.357 0.000 1.070 54 K CA -0.090 56.073 56.287 -0.206 0.000 0.928 54 K CB 0.961 33.373 32.500 -0.146 0.000 1.039 54 K HN 0.227 nan 8.250 nan 0.000 0.480 55 V N 0.582 120.375 119.914 -0.200 0.000 3.164 55 V HA 0.912 5.032 4.120 0.000 0.000 0.313 55 V C -0.842 175.174 176.094 -0.130 0.000 1.188 55 V CA -1.283 60.920 62.300 -0.162 0.000 1.058 55 V CB 2.107 33.898 31.823 -0.052 0.000 1.110 55 V HN 0.703 nan 8.190 nan 0.000 0.453 56 A N 1.034 123.807 122.820 -0.079 0.000 2.491 56 A HA 0.670 4.990 4.320 0.000 0.000 0.293 56 A C -1.031 176.548 177.584 -0.008 0.000 1.047 56 A CA -0.772 51.232 52.037 -0.056 0.000 0.735 56 A CB 1.400 20.346 19.000 -0.091 0.000 1.281 56 A HN 0.529 nan 8.150 nan 0.000 0.398 57 K N 1.106 121.509 120.400 0.004 0.000 2.298 57 K HA 0.533 4.853 4.320 0.000 0.000 0.280 57 K C -0.433 176.178 176.600 0.019 0.000 1.032 57 K CA -0.090 56.210 56.287 0.022 0.000 0.958 57 K CB 1.385 33.900 32.500 0.025 0.000 0.978 57 K HN 0.479 nan 8.250 nan 0.000 0.472 58 V N 2.649 122.576 119.914 0.022 0.000 2.709 58 V HA 0.324 4.444 4.120 0.000 0.000 0.308 58 V C -0.333 175.768 176.094 0.013 0.000 1.062 58 V CA -1.051 61.256 62.300 0.012 0.000 0.901 58 V CB 2.067 33.888 31.823 -0.003 0.000 1.003 58 V HN 0.593 nan 8.190 nan 0.000 0.425 59 R N 4.021 124.528 120.500 0.012 0.000 2.233 59 R HA 0.526 4.866 4.340 0.000 0.000 0.334 59 R C -0.787 175.516 176.300 0.004 0.000 1.037 59 R CA -0.348 55.760 56.100 0.013 0.000 0.920 59 R CB 0.099 30.404 30.300 0.009 0.000 1.137 59 R HN 0.511 nan 8.270 nan 0.000 0.492 60 L N 2.572 123.803 121.223 0.013 0.000 2.466 60 L HA 0.214 4.554 4.340 0.000 0.000 0.257 60 L C 1.631 178.513 176.870 0.019 0.000 1.189 60 L CA 0.377 55.218 54.840 0.003 0.000 0.813 60 L CB 0.908 42.958 42.059 -0.014 0.000 1.118 60 L HN 0.821 nan 8.230 nan 0.000 0.471 61 T N -3.949 110.609 114.554 0.008 0.000 3.113 61 T HA -0.059 4.291 4.350 0.000 0.000 0.256 61 T C 1.277 176.000 174.700 0.039 0.000 1.131 61 T CA 0.679 62.787 62.100 0.012 0.000 1.074 61 T CB -0.233 68.636 68.868 0.001 0.000 0.944 61 T HN 0.591 nan 8.240 nan 0.000 0.516 62 S N 0.322 116.057 115.700 0.058 0.000 2.593 62 S HA 0.456 4.926 4.470 0.000 0.000 0.217 62 S C 1.950 176.701 174.600 0.251 0.000 0.966 62 S CA 0.170 58.436 58.200 0.109 0.000 0.914 62 S CB -0.595 62.618 63.200 0.022 0.000 0.776 62 S HN 1.000 nan 8.310 nan 0.000 0.523 63 G N -0.076 108.824 108.800 0.166 0.000 2.225 63 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 63 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 63 G C -0.166 174.788 174.900 0.089 0.000 0.988 63 G CA 0.235 45.398 45.100 0.106 0.000 0.625 63 G HN 0.543 nan 8.290 nan 0.000 0.527 64 Y N 0.919 121.206 120.300 -0.022 0.000 2.320 64 Y HA 0.634 5.184 4.550 0.000 0.000 0.324 64 Y C 0.426 176.310 175.900 -0.028 0.000 1.190 64 Y CA -1.064 57.025 58.100 -0.019 0.000 1.215 64 Y CB 1.123 39.570 38.460 -0.022 0.000 1.221 64 Y HN 0.084 nan 8.280 nan 0.000 0.486 65 E N 1.839 122.116 120.200 0.128 0.000 2.102 65 E HA 0.507 4.857 4.350 0.000 0.000 0.263 65 E C -0.934 175.723 176.600 0.094 0.000 0.894 65 E CA -0.545 55.899 56.400 0.074 0.000 0.746 65 E CB 1.088 30.811 29.700 0.039 0.000 1.129 65 E HN 0.436 nan 8.360 nan 0.000 0.416 66 V N -0.297 119.659 119.914 0.071 0.000 3.155 66 V HA 0.735 4.855 4.120 0.000 0.000 0.313 66 V C -0.084 176.067 176.094 0.095 0.000 1.162 66 V CA -0.823 61.539 62.300 0.102 0.000 1.048 66 V CB 2.283 34.157 31.823 0.086 0.000 1.092 66 V HN 0.434 nan 8.190 nan 0.000 0.447 67 T N 1.887 116.529 114.554 0.146 0.000 2.794 67 T HA 0.833 5.183 4.350 0.000 0.000 0.280 67 T C -0.204 174.599 174.700 0.172 0.000 0.987 67 T CA 0.227 62.399 62.100 0.119 0.000 0.993 67 T CB 1.144 70.073 68.868 0.101 0.000 0.939 67 T HN 1.419 nan 8.240 nan 0.000 0.449 68 A N 2.970 125.859 122.820 0.115 0.000 2.414 68 A HA 0.683 5.003 4.320 0.000 0.000 0.306 68 A C -1.300 176.320 177.584 0.060 0.000 1.054 68 A CA -0.748 51.375 52.037 0.143 0.000 0.724 68 A CB 0.932 20.016 19.000 0.139 0.000 1.267 68 A HN 0.806 nan 8.150 nan 0.000 0.418 69 Y N 1.404 121.646 120.300 -0.097 0.000 2.379 69 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 69 Y C -0.004 175.812 175.900 -0.140 0.000 1.238 69 Y CA 0.147 58.129 58.100 -0.197 0.000 1.405 69 Y CB 0.592 38.764 38.460 -0.479 0.000 1.310 69 Y HN 0.494 nan 8.280 nan 0.000 0.569 70 I N 8.003 128.142 120.570 -0.718 0.000 2.502 70 I HA 0.250 4.420 4.170 0.000 0.000 0.276 70 I C -2.263 173.682 176.117 -0.287 0.000 1.057 70 I CA -2.071 59.002 61.300 -0.378 0.000 1.163 70 I CB 0.832 38.552 38.000 -0.468 0.000 1.288 70 I HN 0.450 nan 8.210 nan 0.000 0.479 71 P HA 0.262 nan 4.420 nan 0.000 0.270 71 P C 0.182 177.676 177.300 0.324 0.000 1.223 71 P CA 0.535 63.928 63.100 0.488 0.000 0.785 71 P CB 1.096 33.168 31.700 0.619 0.000 0.923 72 G N 1.083 110.028 108.800 0.242 0.000 2.674 72 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 72 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 72 G C 0.517 175.399 174.900 -0.029 0.000 1.195 72 G CA -0.489 44.595 45.100 -0.027 0.000 0.776 72 G HN 0.392 nan 8.290 nan 0.000 0.654 73 E N -0.060 120.077 120.200 -0.105 0.000 2.070 73 E HA -0.019 4.331 4.350 0.000 0.000 0.197 73 E C 1.524 178.111 176.600 -0.021 0.000 1.004 73 E CA 2.102 58.467 56.400 -0.059 0.000 0.805 73 E CB -0.120 29.532 29.700 -0.079 0.000 0.744 73 E HN 1.444 nan 8.360 nan 0.000 0.451 74 G N 0.404 109.195 108.800 -0.014 0.000 2.753 74 G HA2 0.400 4.360 3.960 0.000 0.000 0.297 74 G HA3 0.400 4.360 3.960 0.000 0.000 0.297 74 G C -0.766 174.146 174.900 0.019 0.000 1.430 74 G CA -0.618 44.471 45.100 -0.018 0.000 1.040 74 G HN 0.163 nan 8.290 nan 0.000 0.530 75 H N 0.488 119.541 119.070 -0.028 0.000 2.748 75 H HA 0.538 5.094 4.556 0.000 0.000 0.315 75 H C -0.493 174.826 175.328 -0.016 0.000 1.429 75 H CA -0.551 55.486 56.048 -0.018 0.000 1.444 75 H CB 2.170 31.916 29.762 -0.027 0.000 1.827 75 H HN 0.496 nan 8.280 nan 0.000 0.754 76 N N 0.607 119.395 118.700 0.146 0.000 2.232 76 N HA 0.107 4.847 4.740 0.000 0.000 0.240 76 N C -0.690 174.927 175.510 0.178 0.000 1.307 76 N CA -0.274 52.811 53.050 0.059 0.000 0.859 76 N CB 0.320 38.831 38.487 0.040 0.000 1.260 76 N HN 0.401 nan 8.380 nan 0.000 0.501 77 L N 1.087 122.592 121.223 0.470 0.000 2.426 77 L HA 0.237 4.577 4.340 0.000 0.000 0.271 77 L C 0.630 177.590 176.870 0.150 0.000 1.169 77 L CA 0.135 55.108 54.840 0.221 0.000 0.836 77 L CB 0.694 42.779 42.059 0.044 0.000 1.112 77 L HN 0.092 nan 8.230 nan 0.000 0.465 78 Q N 0.968 120.799 119.800 0.052 0.000 3.156 78 Q HA 0.250 4.590 4.340 0.000 0.000 0.301 78 Q C 0.529 176.493 176.000 -0.060 0.000 1.026 78 Q CA -0.892 54.908 55.803 -0.005 0.000 0.827 78 Q CB 1.385 30.103 28.738 -0.032 0.000 1.490 78 Q HN 0.500 nan 8.270 nan 0.000 0.492 79 E N 0.417 120.519 120.200 -0.163 0.000 2.021 79 E HA -0.187 4.163 4.350 0.000 0.000 0.200 79 E C 0.627 177.078 176.600 -0.248 0.000 1.015 79 E CA 1.284 57.504 56.400 -0.299 0.000 0.824 79 E CB 0.024 29.360 29.700 -0.606 0.000 0.762 79 E HN 0.399 nan 8.360 nan 0.000 0.454 80 H N -0.139 118.933 119.070 0.003 0.000 2.503 80 H HA 0.212 4.768 4.556 0.000 0.000 0.296 80 H C -0.266 175.058 175.328 -0.007 0.000 1.097 80 H CA -0.166 55.879 56.048 -0.005 0.000 1.055 80 H CB -0.252 29.505 29.762 -0.008 0.000 1.580 80 H HN -0.047 nan 8.280 nan 0.000 0.546 81 S N 0.491 116.229 115.700 0.064 0.000 2.528 81 S HA 0.269 4.739 4.470 0.000 0.000 0.277 81 S C 0.705 175.325 174.600 0.033 0.000 1.297 81 S CA -0.749 57.480 58.200 0.048 0.000 1.052 81 S CB 1.966 65.191 63.200 0.041 0.000 0.917 81 S HN 0.011 nan 8.310 nan 0.000 0.492 82 V N 3.685 123.605 119.914 0.010 0.000 2.637 82 V HA 0.423 4.543 4.120 0.000 0.000 0.296 82 V C 0.399 176.510 176.094 0.029 0.000 1.046 82 V CA -0.077 62.191 62.300 -0.053 0.000 1.066 82 V CB 1.164 32.879 31.823 -0.179 0.000 0.968 82 V HN 0.794 nan 8.190 nan 0.000 0.483 83 V N 5.612 125.552 119.914 0.043 0.000 3.181 83 V HA 0.683 4.803 4.120 0.000 0.000 0.308 83 V C -1.558 174.705 176.094 0.283 0.000 1.214 83 V CA -0.812 61.599 62.300 0.185 0.000 1.053 83 V CB 2.453 34.332 31.823 0.093 0.000 1.069 83 V HN 0.716 nan 8.190 nan 0.000 0.441 84 L N 3.545 124.939 121.223 0.285 0.000 2.341 84 L HA 0.672 5.012 4.340 0.000 0.000 0.278 84 L C -0.735 176.233 176.870 0.163 0.000 1.005 84 L CA 0.093 55.072 54.840 0.231 0.000 0.818 84 L CB 1.486 43.592 42.059 0.078 0.000 1.259 84 L HN 0.600 nan 8.230 nan 0.000 0.418 85 I N 5.010 125.685 120.570 0.176 0.000 2.392 85 I HA 0.407 4.577 4.170 0.000 0.000 0.295 85 I C 0.767 177.077 176.117 0.322 0.000 0.985 85 I CA -0.342 61.068 61.300 0.183 0.000 1.221 85 I CB 1.468 39.479 38.000 0.019 0.000 1.366 85 I HN 0.743 nan 8.210 nan 0.000 0.467 86 R N 4.404 125.118 120.500 0.357 0.000 2.476 86 R HA 0.424 4.764 4.340 0.000 0.000 0.276 86 R C 0.378 176.787 176.300 0.181 0.000 0.941 86 R CA 0.047 56.361 56.100 0.356 0.000 1.088 86 R CB 0.551 31.134 30.300 0.471 0.000 1.216 86 R HN 0.735 nan 8.270 nan 0.000 0.533 87 G N -0.261 108.737 108.800 0.330 0.000 3.129 87 G HA2 0.252 4.212 3.960 0.000 0.000 0.686 87 G HA3 0.252 4.212 3.960 0.000 0.000 0.686 87 G C -0.003 174.927 174.900 0.050 0.000 0.989 87 G CA -0.395 44.842 45.100 0.228 0.000 0.810 87 G HN 0.940 nan 8.290 nan 0.000 0.539 88 G N 2.071 110.864 108.800 -0.011 0.000 2.177 88 G HA2 0.515 4.475 3.960 0.000 0.000 0.202 88 G HA3 0.515 4.475 3.960 0.000 0.000 0.202 88 G C -0.151 174.814 174.900 0.107 0.000 1.581 88 G CA -0.040 45.028 45.100 -0.053 0.000 0.983 88 G HN 0.813 nan 8.290 nan 0.000 0.689 89 R N -0.226 120.273 120.500 -0.002 0.000 2.668 89 R HA 0.678 5.018 4.340 0.000 0.000 0.268 89 R C -0.280 176.072 176.300 0.088 0.000 1.232 89 R CA -0.566 55.538 56.100 0.006 0.000 1.166 89 R CB 0.851 31.114 30.300 -0.063 0.000 1.179 89 R HN 0.343 nan 8.270 nan 0.000 0.606 90 V N 1.612 121.526 119.914 -0.000 0.000 2.447 90 V HA 0.067 4.187 4.120 0.000 0.000 0.292 90 V C 0.695 176.762 176.094 -0.046 0.000 1.021 90 V CA -0.627 61.634 62.300 -0.065 0.000 0.850 90 V CB 1.425 33.144 31.823 -0.173 0.000 1.005 90 V HN 0.679 nan 8.190 nan 0.000 0.426 91 K N 2.738 123.113 120.400 -0.042 0.000 2.144 91 K HA -0.205 4.115 4.320 0.000 0.000 0.209 91 K C 1.309 177.897 176.600 -0.019 0.000 1.047 91 K CA 2.182 58.452 56.287 -0.028 0.000 0.927 91 K CB 0.047 32.531 32.500 -0.027 0.000 0.716 91 K HN 0.717 nan 8.250 nan 0.000 0.454 92 D N -0.728 119.660 120.400 -0.020 0.000 2.305 92 D HA 0.023 4.663 4.640 0.000 0.000 0.206 92 D C -0.038 176.270 176.300 0.013 0.000 0.974 92 D CA 0.464 54.463 54.000 -0.001 0.000 0.871 92 D CB 0.225 41.028 40.800 0.005 0.000 0.947 92 D HN 0.171 nan 8.370 nan 0.000 0.516 93 L N 2.456 123.689 121.223 0.017 0.000 2.314 93 L HA 0.324 4.664 4.340 0.000 0.000 0.275 93 L C -2.376 174.510 176.870 0.026 0.000 1.068 93 L CA -1.805 53.057 54.840 0.036 0.000 0.894 93 L CB 0.979 43.081 42.059 0.072 0.000 1.275 93 L HN -0.370 nan 8.230 nan 0.000 0.432 94 P HA 0.109 nan 4.420 nan 0.000 0.263 94 P C 0.921 178.237 177.300 0.026 0.000 1.195 94 P CA 0.509 63.619 63.100 0.017 0.000 0.762 94 P CB 0.994 32.703 31.700 0.015 0.000 0.799 95 G N 1.498 110.312 108.800 0.023 0.000 2.179 95 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 95 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 95 G C -0.169 174.763 174.900 0.055 0.000 0.990 95 G CA -0.159 44.965 45.100 0.039 0.000 0.646 95 G HN 0.506 nan 8.290 nan 0.000 0.517 96 V N 0.689 120.629 119.914 0.043 0.000 2.328 96 V HA 0.572 4.692 4.120 0.000 0.000 0.278 96 V C 1.042 177.135 176.094 -0.002 0.000 1.021 96 V CA -0.551 61.788 62.300 0.065 0.000 0.838 96 V CB 1.205 33.078 31.823 0.084 0.000 0.999 96 V HN 0.308 nan 8.190 nan 0.000 0.447 97 R N 2.388 122.846 120.500 -0.070 0.000 2.397 97 R HA 0.331 4.671 4.340 0.000 0.000 0.241 97 R C -0.809 175.106 176.300 -0.642 0.000 0.914 97 R CA 0.213 56.057 56.100 -0.427 0.000 1.071 97 R CB 0.574 30.431 30.300 -0.738 0.000 1.116 97 R HN 0.695 nan 8.270 nan 0.000 0.524 98 Y N -1.560 118.813 120.300 0.122 0.000 2.588 98 Y HA 0.400 4.950 4.550 0.000 0.000 0.343 98 Y C -0.136 175.910 175.900 0.244 0.000 1.065 98 Y CA -1.437 56.767 58.100 0.173 0.000 1.038 98 Y CB 0.884 39.410 38.460 0.110 0.000 1.297 98 Y HN -0.140 nan 8.280 nan 0.000 0.467 99 H N 0.533 119.756 119.070 0.254 0.000 2.525 99 H HA 0.592 5.148 4.556 0.000 0.000 0.340 99 H C -0.754 174.696 175.328 0.203 0.000 1.168 99 H CA -0.854 55.333 56.048 0.231 0.000 1.247 99 H CB 1.310 31.180 29.762 0.179 0.000 1.568 99 H HN 0.541 nan 8.280 nan 0.000 0.536 100 I N 1.596 122.319 120.570 0.256 0.000 2.353 100 I HA 0.105 4.275 4.170 0.000 0.000 0.293 100 I C -0.293 175.919 176.117 0.160 0.000 0.992 100 I CA -0.769 60.631 61.300 0.166 0.000 1.268 100 I CB 1.287 39.332 38.000 0.074 0.000 1.387 100 I HN 0.169 nan 8.210 nan 0.000 0.478 101 V N 7.899 127.883 119.914 0.117 0.000 2.415 101 V HA 0.148 4.268 4.120 0.000 0.000 0.267 101 V C 0.599 176.707 176.094 0.024 0.000 1.042 101 V CA -0.315 62.013 62.300 0.048 0.000 1.000 101 V CB -0.005 31.785 31.823 -0.054 0.000 1.015 101 V HN 0.611 nan 8.190 nan 0.000 0.478 102 R N 3.976 124.504 120.500 0.047 0.000 2.340 102 R HA 0.481 4.821 4.340 0.000 0.000 0.300 102 R C 1.175 177.484 176.300 0.014 0.000 1.069 102 R CA 0.499 56.635 56.100 0.060 0.000 0.984 102 R CB 0.868 31.250 30.300 0.137 0.000 1.003 102 R HN 1.025 nan 8.270 nan 0.000 0.459 103 G N 1.119 109.922 108.800 0.005 0.000 2.179 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 103 G C -0.236 174.613 174.900 -0.086 0.000 0.990 103 G CA -0.357 44.728 45.100 -0.025 0.000 0.646 103 G HN 0.432 nan 8.290 nan 0.000 0.517 104 V N 0.552 120.396 119.914 -0.117 0.000 2.604 104 V HA 0.733 4.853 4.120 0.000 0.000 0.305 104 V C 0.984 176.999 176.094 -0.133 0.000 1.043 104 V CA -0.131 62.007 62.300 -0.270 0.000 0.888 104 V CB 1.131 32.679 31.823 -0.458 0.000 0.995 104 V HN 0.558 nan 8.190 nan 0.000 0.429 105 Y N 1.516 121.803 120.300 -0.022 0.000 2.852 105 Y HA -0.412 4.138 4.550 0.000 0.000 0.469 105 Y C 1.535 177.436 175.900 0.001 0.000 1.168 105 Y CA 1.334 59.428 58.100 -0.010 0.000 2.632 105 Y CB -0.968 37.487 38.460 -0.010 0.000 1.196 105 Y HN 0.607 nan 8.280 nan 0.000 0.624 106 D N 0.749 121.280 120.400 0.220 0.000 2.327 106 D HA 0.250 4.890 4.640 0.000 0.000 0.205 106 D C 0.470 176.826 176.300 0.094 0.000 0.989 106 D CA 0.948 55.019 54.000 0.118 0.000 0.873 106 D CB -0.125 40.728 40.800 0.088 0.000 0.955 106 D HN 0.450 nan 8.370 nan 0.000 0.515 107 A N 1.163 124.042 122.820 0.099 0.000 2.410 107 A HA 0.538 4.858 4.320 0.000 0.000 0.292 107 A C 0.595 178.219 177.584 0.066 0.000 1.232 107 A CA -0.265 51.820 52.037 0.079 0.000 0.893 107 A CB -0.100 18.942 19.000 0.070 0.000 1.131 107 A HN 0.134 nan 8.150 nan 0.000 0.530 108 A N 2.858 125.719 122.820 0.068 0.000 2.346 108 A HA 0.620 4.940 4.320 0.000 0.000 0.252 108 A C 1.028 178.650 177.584 0.063 0.000 1.089 108 A CA 0.219 52.288 52.037 0.054 0.000 0.797 108 A CB -0.017 19.011 19.000 0.046 0.000 1.047 108 A HN 1.474 nan 8.150 nan 0.000 0.494 109 G N -1.030 107.803 108.800 0.054 0.000 2.621 109 G HA2 0.455 4.415 3.960 0.000 0.000 0.271 109 G HA3 0.455 4.415 3.960 0.000 0.000 0.271 109 G C -0.232 174.713 174.900 0.076 0.000 1.236 109 G CA -0.404 44.741 45.100 0.075 0.000 0.958 109 G HN 0.827 nan 8.290 nan 0.000 0.512 110 V N 0.702 120.672 119.914 0.093 0.000 2.530 110 V HA 0.158 4.278 4.120 0.000 0.000 0.282 110 V C 0.488 176.595 176.094 0.020 0.000 1.048 110 V CA -0.307 62.019 62.300 0.042 0.000 0.997 110 V CB 0.923 32.739 31.823 -0.012 0.000 0.987 110 V HN 0.596 nan 8.190 nan 0.000 0.477 111 K N 3.473 123.874 120.400 0.003 0.000 2.270 111 K HA 0.274 4.594 4.320 0.000 0.000 0.276 111 K C 0.046 176.639 176.600 -0.012 0.000 1.023 111 K CA -0.280 56.006 56.287 -0.001 0.000 0.955 111 K CB 0.282 32.779 32.500 -0.006 0.000 0.975 111 K HN 0.722 nan 8.250 nan 0.000 0.471 112 D N 0.919 121.316 120.400 -0.006 0.000 3.017 112 D HA -0.159 4.481 4.640 0.000 0.000 0.220 112 D C -0.644 175.648 176.300 -0.014 0.000 1.141 112 D CA 0.796 54.790 54.000 -0.010 0.000 0.848 112 D CB -0.452 40.338 40.800 -0.016 0.000 1.102 112 D HN 0.361 nan 8.370 nan 0.000 0.427 113 R N 0.817 121.314 120.500 -0.005 0.000 2.220 113 R HA 0.194 4.534 4.340 0.000 0.000 0.340 113 R C 1.107 177.421 176.300 0.023 0.000 1.076 113 R CA -0.026 56.074 56.100 -0.001 0.000 0.920 113 R CB 0.424 30.737 30.300 0.022 0.000 1.062 113 R HN 0.177 nan 8.270 nan 0.000 0.469 114 K N 2.057 122.467 120.400 0.017 0.000 2.372 114 K HA 0.147 4.467 4.320 0.000 0.000 0.200 114 K C 0.614 177.235 176.600 0.034 0.000 1.022 114 K CA 0.067 56.368 56.287 0.023 0.000 1.125 114 K CB 0.931 33.439 32.500 0.012 0.000 0.855 114 K HN 0.296 nan 8.250 nan 0.000 0.524 115 K N 0.164 120.595 120.400 0.051 0.000 4.650 115 K HA 0.201 4.521 4.320 0.000 0.000 0.256 115 K C 0.698 177.355 176.600 0.094 0.000 1.139 115 K CA -0.300 56.025 56.287 0.063 0.000 1.927 115 K CB -0.139 32.397 32.500 0.060 0.000 2.928 115 K HN -0.265 nan 8.250 nan 0.000 0.661 116 S N 3.226 119.009 115.700 0.138 0.000 3.237 116 S HA 0.016 4.486 4.470 0.000 0.000 0.255 116 S C 1.158 175.870 174.600 0.186 0.000 1.127 116 S CA 0.245 58.537 58.200 0.153 0.000 1.254 116 S CB -0.686 62.631 63.200 0.196 0.000 1.022 116 S HN 0.230 nan 8.310 nan 0.000 0.477 117 R N 0.926 121.515 120.500 0.149 0.000 2.170 117 R HA -0.119 4.221 4.340 0.000 0.000 0.242 117 R C 2.512 178.851 176.300 0.065 0.000 1.145 117 R CA 1.274 57.457 56.100 0.139 0.000 0.984 117 R CB -0.615 29.737 30.300 0.085 0.000 0.869 117 R HN 0.462 nan 8.270 nan 0.000 0.455 118 S N 0.947 116.658 115.700 0.018 0.000 2.392 118 S HA -0.146 4.324 4.470 0.000 0.000 0.232 118 S C 0.509 175.064 174.600 -0.074 0.000 1.041 118 S CA 1.286 59.472 58.200 -0.023 0.000 1.026 118 S CB 0.049 63.233 63.200 -0.028 0.000 0.845 118 S HN 0.272 nan 8.310 nan 0.000 0.465 119 K N -0.643 119.662 120.400 -0.159 0.000 2.098 119 K HA 0.374 4.694 4.320 0.000 0.000 0.258 119 K C -0.381 175.991 176.600 -0.381 0.000 0.973 119 K CA -0.542 55.512 56.287 -0.389 0.000 0.898 119 K CB 0.498 32.607 32.500 -0.652 0.000 1.057 119 K HN 0.389 nan 8.250 nan 0.000 0.447 120 Y N -0.798 119.529 120.300 0.045 0.000 4.786 120 Y HA -0.220 4.330 4.550 0.000 0.000 0.243 120 Y C 0.949 176.863 175.900 0.023 0.000 1.027 120 Y CA 0.105 58.231 58.100 0.044 0.000 2.052 120 Y CB -2.242 36.246 38.460 0.046 0.000 1.578 120 Y HN 1.098 nan 8.280 nan 0.000 0.655 121 G N 2.362 111.207 108.800 0.074 0.000 2.040 121 G HA2 -0.103 3.857 3.960 0.000 0.000 0.246 121 G HA3 -0.103 3.857 3.960 0.000 0.000 0.246 121 G C 0.327 175.258 174.900 0.052 0.000 0.758 121 G CA 1.139 46.260 45.100 0.035 0.000 1.069 121 G HN 0.995 nan 8.290 nan 0.000 0.367 122 T N -1.136 113.459 114.554 0.068 0.000 2.792 122 T HA 0.621 4.971 4.350 0.000 0.000 0.280 122 T C 0.381 175.102 174.700 0.035 0.000 0.990 122 T CA -1.186 60.946 62.100 0.054 0.000 0.960 122 T CB 2.242 71.152 68.868 0.070 0.000 0.939 122 T HN 0.235 nan 8.240 nan 0.000 0.439 123 K N 1.939 122.351 120.400 0.021 0.000 2.344 123 K HA 0.121 4.441 4.320 0.000 0.000 0.260 123 K C 0.325 176.935 176.600 0.016 0.000 0.988 123 K CA -0.469 55.826 56.287 0.013 0.000 0.909 123 K CB 0.419 32.923 32.500 0.007 0.000 0.968 123 K HN 0.720 nan 8.250 nan 0.000 0.505 124 K N 3.277 123.684 120.400 0.011 0.000 2.378 124 K HA 0.067 4.387 4.320 0.000 0.000 0.288 124 K C -2.078 174.528 176.600 0.010 0.000 1.057 124 K CA -1.071 55.224 56.287 0.012 0.000 0.971 124 K CB 0.086 32.592 32.500 0.009 0.000 0.975 124 K HN 0.281 nan 8.250 nan 0.000 0.475 125 P HA 0.073 nan 4.420 nan 0.000 0.271 125 P C -1.429 175.875 177.300 0.007 0.000 1.220 125 P CA -0.482 62.623 63.100 0.009 0.000 0.768 125 P CB 0.700 32.406 31.700 0.010 0.000 0.848 126 K N 2.202 122.606 120.400 0.005 0.000 2.292 126 K HA 0.147 4.467 4.320 0.000 0.000 0.290 126 K C 0.508 177.110 176.600 0.004 0.000 1.083 126 K CA -0.262 56.028 56.287 0.004 0.000 0.918 126 K CB -0.294 32.208 32.500 0.003 0.000 1.089 126 K HN 0.455 nan 8.250 nan 0.000 0.473 127 E N 2.517 122.720 120.200 0.004 0.000 2.383 127 E HA 0.220 4.570 4.350 0.000 0.000 0.257 127 E C -0.117 176.485 176.600 0.003 0.000 1.079 127 E CA -0.488 55.914 56.400 0.004 0.000 0.934 127 E CB 0.342 30.045 29.700 0.004 0.000 0.978 127 E HN 0.592 nan 8.360 nan 0.000 0.462 128 A N 0.000 122.821 122.820 0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486