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 1gke_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.588 174.600 -0.020 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 8 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 9 K N 1.527 121.925 120.400 -0.004 0.000 2.513 9 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 9 K C -0.938 175.730 176.600 0.115 0.000 0.939 9 K CA -0.530 55.735 56.287 -0.037 0.000 0.793 9 K CB 1.822 34.183 32.500 -0.232 0.000 1.241 9 K HN 0.457 nan 8.250 nan 0.000 0.431 10 C N 2.809 122.162 119.300 0.088 0.000 2.365 10 C HA 0.492 4.952 4.460 -0.000 0.000 0.351 10 C C -1.419 173.669 174.990 0.162 0.000 1.240 10 C CA -1.884 57.195 59.018 0.102 0.000 2.062 10 C CB 0.752 28.512 27.740 0.032 0.000 2.387 10 C HN 0.664 nan 8.230 nan 0.000 0.537 11 P HA -0.068 nan 4.420 nan 0.000 0.213 11 P C 0.521 177.673 177.300 -0.247 0.000 1.170 11 P CA 0.645 63.616 63.100 -0.215 0.000 0.893 11 P CB -0.014 31.287 31.700 -0.665 0.000 0.784 12 L N 0.065 120.960 121.223 -0.546 0.000 2.416 12 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 12 L C -0.075 176.738 176.870 -0.095 0.000 1.161 12 L CA 0.518 55.172 54.840 -0.310 0.000 0.845 12 L CB -0.492 41.356 42.059 -0.353 0.000 1.119 12 L HN -0.038 nan 8.230 nan 0.000 0.464 13 M N 4.501 124.080 119.600 -0.036 0.000 2.449 13 M HA 0.458 4.938 4.480 -0.000 0.000 0.291 13 M C -2.132 174.171 176.300 0.005 0.000 1.148 13 M CA -0.528 54.781 55.300 0.014 0.000 0.925 13 M CB 1.733 34.345 32.600 0.021 0.000 1.767 13 M HN 0.253 nan 8.290 nan 0.000 0.503 14 V N 3.543 123.465 119.914 0.013 0.000 2.680 14 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 14 V C -0.838 175.254 176.094 -0.003 0.000 1.052 14 V CA -0.641 61.653 62.300 -0.011 0.000 0.908 14 V CB 2.269 34.073 31.823 -0.031 0.000 1.001 14 V HN 0.851 nan 8.190 nan 0.000 0.431 15 K N 2.559 122.947 120.400 -0.020 0.000 2.435 15 K HA 0.886 5.206 4.320 -0.000 0.000 0.251 15 K C -2.090 174.481 176.600 -0.047 0.000 0.954 15 K CA -0.517 55.758 56.287 -0.019 0.000 0.820 15 K CB 2.445 34.940 32.500 -0.009 0.000 1.292 15 K HN 0.436 nan 8.250 nan 0.000 0.436 16 V N 4.000 123.878 119.914 -0.061 0.000 2.777 16 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 16 V C -1.430 174.611 176.094 -0.089 0.000 1.112 16 V CA -0.884 61.356 62.300 -0.099 0.000 0.917 16 V CB 1.675 33.398 31.823 -0.166 0.000 1.018 16 V HN 0.643 nan 8.190 nan 0.000 0.426 17 L N 3.091 124.271 121.223 -0.072 0.000 2.319 17 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 17 L C -0.497 176.353 176.870 -0.034 0.000 1.011 17 L CA -0.203 54.615 54.840 -0.036 0.000 0.818 17 L CB 1.873 43.934 42.059 0.003 0.000 1.316 17 L HN 0.661 nan 8.230 nan 0.000 0.432 18 D N 0.786 121.197 120.400 0.019 0.000 2.461 18 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 18 D C 0.326 176.728 176.300 0.170 0.000 1.094 18 D CA -0.302 53.759 54.000 0.102 0.000 0.868 18 D CB 1.808 42.672 40.800 0.107 0.000 1.062 18 D HN 0.587 nan 8.370 nan 0.000 0.530 19 A N 3.015 125.962 122.820 0.212 0.000 2.239 19 A HA 0.028 4.348 4.320 -0.000 0.000 0.209 19 A C 1.723 179.415 177.584 0.180 0.000 1.171 19 A CA 0.523 52.661 52.037 0.167 0.000 0.768 19 A CB 0.083 19.169 19.000 0.143 0.000 0.790 19 A HN 0.465 nan 8.150 nan 0.000 0.478 20 V N -0.746 119.327 119.914 0.266 0.000 2.500 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.243 20 V C 1.764 177.961 176.094 0.172 0.000 1.039 20 V CA 1.619 64.058 62.300 0.233 0.000 1.053 20 V CB -0.438 31.593 31.823 0.345 0.000 0.695 20 V HN 0.571 nan 8.190 nan 0.000 0.463 21 R N 0.343 120.947 120.500 0.173 0.000 2.613 21 R HA 0.447 4.787 4.340 -0.000 0.000 0.361 21 R C 1.126 177.477 176.300 0.086 0.000 1.072 21 R CA 0.495 56.664 56.100 0.115 0.000 1.089 21 R CB 0.389 30.754 30.300 0.109 0.000 1.343 21 R HN 0.349 nan 8.270 nan 0.000 0.571 22 G N 0.913 109.765 108.800 0.086 0.000 2.395 22 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.300 22 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.300 22 G C -0.233 174.699 174.900 0.053 0.000 0.998 22 G CA 0.911 46.048 45.100 0.063 0.000 1.046 22 G HN 0.365 nan 8.290 nan 0.000 0.513 23 S N 0.040 115.776 115.700 0.061 0.000 2.549 23 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 23 S C -2.717 171.904 174.600 0.035 0.000 1.109 23 S CA -1.180 57.048 58.200 0.046 0.000 0.905 23 S CB 2.476 65.707 63.200 0.052 0.000 1.081 23 S HN 0.180 nan 8.310 nan 0.000 0.477 24 P HA 0.256 nan 4.420 nan 0.000 0.276 24 P C -0.816 176.484 177.300 -0.000 0.000 1.253 24 P CA -0.181 62.918 63.100 -0.001 0.000 0.766 24 P CB 0.519 32.219 31.700 -0.001 0.000 0.845 25 A N 4.327 127.121 122.820 -0.043 0.000 2.524 25 A HA 0.307 4.627 4.320 -0.000 0.000 0.250 25 A C 0.593 178.179 177.584 0.004 0.000 1.078 25 A CA -0.145 51.873 52.037 -0.030 0.000 0.761 25 A CB -0.325 18.423 19.000 -0.419 0.000 1.012 25 A HN 0.534 nan 8.150 nan 0.000 0.500 26 V N 0.743 120.714 119.914 0.096 0.000 2.630 26 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 26 V C 0.110 176.237 176.094 0.054 0.000 1.046 26 V CA -0.211 62.110 62.300 0.035 0.000 0.934 26 V CB 1.331 33.160 31.823 0.010 0.000 1.003 26 V HN 0.983 nan 8.190 nan 0.000 0.451 27 D N 1.141 121.543 120.400 0.004 0.000 3.076 27 D HA -0.147 4.493 4.640 -0.000 0.000 0.218 27 D C 0.209 176.515 176.300 0.010 0.000 1.156 27 D CA 1.096 55.095 54.000 -0.001 0.000 0.921 27 D CB -1.277 39.520 40.800 -0.005 0.000 1.113 27 D HN 0.623 nan 8.370 nan 0.000 0.418 28 V N 0.676 120.584 119.914 -0.010 0.000 2.655 28 V HA 0.306 4.426 4.120 -0.000 0.000 0.300 28 V C 1.208 177.265 176.094 -0.061 0.000 1.044 28 V CA 0.262 62.531 62.300 -0.053 0.000 1.095 28 V CB 1.354 33.056 31.823 -0.202 0.000 0.952 28 V HN 0.346 nan 8.190 nan 0.000 0.485 29 A N 5.873 128.662 122.820 -0.050 0.000 2.409 29 A HA 0.571 4.891 4.320 -0.000 0.000 0.267 29 A C -0.344 177.188 177.584 -0.086 0.000 1.127 29 A CA -0.263 51.738 52.037 -0.060 0.000 0.795 29 A CB 0.248 19.220 19.000 -0.046 0.000 1.061 29 A HN 0.693 nan 8.150 nan 0.000 0.502 30 V N 3.998 123.856 119.914 -0.094 0.000 2.459 30 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 30 V C -0.054 175.950 176.094 -0.151 0.000 1.029 30 V CA -0.727 61.505 62.300 -0.113 0.000 0.874 30 V CB 1.624 33.394 31.823 -0.088 0.000 0.985 30 V HN 0.826 nan 8.190 nan 0.000 0.438 31 K N 3.393 123.649 120.400 -0.240 0.000 2.463 31 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 31 K C -1.401 174.874 176.600 -0.541 0.000 0.942 31 K CA -0.539 55.496 56.287 -0.421 0.000 0.814 31 K CB 2.443 34.584 32.500 -0.599 0.000 1.122 31 K HN 0.481 nan 8.250 nan 0.000 0.425 32 V N 4.262 123.961 119.914 -0.358 0.000 2.350 32 V HA 0.421 4.541 4.120 -0.000 0.000 0.276 32 V C -0.552 175.487 176.094 -0.092 0.000 1.028 32 V CA -0.754 61.478 62.300 -0.113 0.000 0.860 32 V CB 0.158 32.127 31.823 0.242 0.000 0.990 32 V HN 0.443 nan 8.190 nan 0.000 0.453 33 F N 3.479 123.487 119.950 0.096 0.000 2.444 33 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 33 F C 0.251 176.142 175.800 0.151 0.000 1.121 33 F CA -1.254 56.787 58.000 0.068 0.000 0.997 33 F CB 1.752 40.629 39.000 -0.204 0.000 1.130 33 F HN 0.386 nan 8.300 nan 0.000 0.454 34 K N 3.421 124.061 120.400 0.401 0.000 2.206 34 K HA 0.284 4.604 4.320 -0.000 0.000 0.264 34 K C -0.204 176.446 176.600 0.083 0.000 0.967 34 K CA -0.801 55.477 56.287 -0.014 0.000 0.844 34 K CB 0.917 33.210 32.500 -0.346 0.000 1.099 34 K HN 0.316 nan 8.250 nan 0.000 0.441 35 K N 3.125 123.367 120.400 -0.265 0.000 2.416 35 K HA 0.024 4.344 4.320 -0.000 0.000 0.283 35 K C 0.084 176.426 176.600 -0.429 0.000 1.037 35 K CA 0.180 56.031 56.287 -0.726 0.000 0.995 35 K CB 0.809 32.734 32.500 -0.957 0.000 0.938 35 K HN 0.934 nan 8.250 nan 0.000 0.475 36 T N 0.267 114.600 114.554 -0.368 0.000 2.729 36 T HA 0.287 4.637 4.350 -0.000 0.000 0.298 36 T C 1.443 176.010 174.700 -0.222 0.000 1.013 36 T CA 0.076 62.038 62.100 -0.229 0.000 0.957 36 T CB 0.880 69.644 68.868 -0.173 0.000 1.130 36 T HN 0.430 nan 8.240 nan 0.000 0.526 37 A N 0.045 122.773 122.820 -0.154 0.000 1.854 37 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 37 A C 2.174 179.674 177.584 -0.140 0.000 1.192 37 A CA 1.655 53.612 52.037 -0.133 0.000 0.611 37 A CB -1.319 17.625 19.000 -0.093 0.000 0.832 37 A HN 1.033 nan 8.150 nan 0.000 0.442 38 D N -0.781 119.542 120.400 -0.129 0.000 2.265 38 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 38 D C 1.171 177.377 176.300 -0.157 0.000 0.977 38 D CA 1.644 55.571 54.000 -0.121 0.000 0.871 38 D CB -0.171 40.568 40.800 -0.101 0.000 0.925 38 D HN 0.677 nan 8.370 nan 0.000 0.485 39 G N 0.348 109.013 108.800 -0.225 0.000 2.151 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.156 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.156 39 G C 0.210 174.879 174.900 -0.385 0.000 1.017 39 G CA 0.490 45.411 45.100 -0.298 0.000 0.686 39 G HN 0.593 nan 8.290 nan 0.000 0.503 40 S N -1.246 114.225 115.700 -0.383 0.000 2.776 40 S HA 0.880 5.350 4.470 -0.000 0.000 0.306 40 S C -0.488 173.798 174.600 -0.523 0.000 1.114 40 S CA -0.999 56.979 58.200 -0.369 0.000 0.973 40 S CB 1.689 64.788 63.200 -0.168 0.000 1.250 40 S HN 0.591 nan 8.310 nan 0.000 0.549 41 W N 0.572 121.792 121.300 -0.133 0.000 2.736 41 W HA 0.591 5.251 4.660 -0.000 0.000 0.335 41 W C -0.357 176.079 176.519 -0.140 0.000 1.059 41 W CA -0.490 56.767 57.345 -0.146 0.000 1.226 41 W CB 1.531 30.856 29.460 -0.225 0.000 1.416 41 W HN 0.930 nan 8.180 nan 0.000 0.505 42 E N 1.482 121.815 120.200 0.221 0.000 2.299 42 E HA 0.680 5.030 4.350 -0.000 0.000 0.265 42 E C -2.815 173.994 176.600 0.349 0.000 0.911 42 E CA -2.572 53.934 56.400 0.177 0.000 0.789 42 E CB 1.906 31.683 29.700 0.128 0.000 1.246 42 E HN -0.041 nan 8.360 nan 0.000 0.427 43 P HA 0.088 nan 4.420 nan 0.000 0.275 43 P C -1.125 176.404 177.300 0.383 0.000 1.227 43 P CA -0.191 63.179 63.100 0.450 0.000 0.781 43 P CB 0.341 32.213 31.700 0.287 0.000 0.906 44 F N 2.345 122.417 119.950 0.205 0.000 2.667 44 F HA 0.603 5.130 4.527 0.000 0.000 0.288 44 F C 0.123 176.007 175.800 0.140 0.000 1.086 44 F CA 0.414 58.526 58.000 0.186 0.000 1.297 44 F CB 0.469 39.635 39.000 0.276 0.000 1.059 44 F HN 0.387 nan 8.300 nan 0.000 0.624 45 A N -0.617 122.245 122.820 0.071 0.000 2.567 45 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 45 A C -1.182 176.384 177.584 -0.030 0.000 1.048 45 A CA -0.251 51.763 52.037 -0.040 0.000 0.661 45 A CB 0.621 19.609 19.000 -0.019 0.000 1.288 45 A HN 0.017 nan 8.150 nan 0.000 0.424 46 S N -1.061 114.610 115.700 -0.049 0.000 2.550 46 S HA 0.951 5.421 4.470 -0.000 0.000 0.270 46 S C -0.247 174.319 174.600 -0.057 0.000 1.145 46 S CA -0.156 58.006 58.200 -0.064 0.000 0.852 46 S CB 1.989 65.158 63.200 -0.051 0.000 1.119 46 S HN 2.376 nan 8.310 nan 0.000 0.465 47 G N 1.040 109.802 108.800 -0.063 0.000 2.387 47 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 47 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 47 G C -2.303 172.559 174.900 -0.063 0.000 1.509 47 G CA -0.866 44.197 45.100 -0.060 0.000 0.806 47 G HN 0.531 nan 8.290 nan 0.000 0.546 48 K N 0.508 120.872 120.400 -0.060 0.000 2.159 48 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 48 K C 0.011 176.572 176.600 -0.066 0.000 0.975 48 K CA -0.470 55.784 56.287 -0.056 0.000 0.865 48 K CB 1.399 33.872 32.500 -0.045 0.000 1.087 48 K HN 0.471 nan 8.250 nan 0.000 0.446 49 T N 2.187 116.703 114.554 -0.064 0.000 2.902 49 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 49 T C 0.527 175.189 174.700 -0.063 0.000 1.012 49 T CA -0.382 61.676 62.100 -0.070 0.000 1.151 49 T CB 0.944 69.769 68.868 -0.072 0.000 0.946 49 T HN 0.671 nan 8.240 nan 0.000 0.542 50 A N 2.872 125.644 122.820 -0.080 0.000 2.281 50 A HA 0.170 4.490 4.320 -0.000 0.000 0.271 50 A C 1.468 179.025 177.584 -0.045 0.000 1.196 50 A CA -0.360 51.633 52.037 -0.074 0.000 0.807 50 A CB 0.100 19.033 19.000 -0.111 0.000 1.138 50 A HN 0.853 nan 8.150 nan 0.000 0.506 51 E N -0.226 119.952 120.200 -0.037 0.000 2.516 51 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 51 E C 1.047 177.640 176.600 -0.012 0.000 1.069 51 E CA 1.116 57.503 56.400 -0.021 0.000 0.876 51 E CB -0.103 29.586 29.700 -0.019 0.000 0.843 51 E HN 0.643 nan 8.360 nan 0.000 0.530 52 S N -1.886 113.807 115.700 -0.012 0.000 2.730 52 S HA 0.395 4.865 4.470 -0.000 0.000 0.244 52 S C 1.288 175.888 174.600 0.001 0.000 1.022 52 S CA 0.296 58.496 58.200 0.001 0.000 1.014 52 S CB 0.960 64.168 63.200 0.013 0.000 0.963 52 S HN 0.244 nan 8.310 nan 0.000 0.540 53 G N 1.089 109.881 108.800 -0.013 0.000 2.317 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 53 G C -0.130 174.759 174.900 -0.018 0.000 1.042 53 G CA 0.041 45.128 45.100 -0.023 0.000 0.623 53 G HN 0.595 nan 8.290 nan 0.000 0.509 54 E N -0.173 120.033 120.200 0.011 0.000 2.349 54 E HA 0.621 4.971 4.350 -0.000 0.000 0.265 54 E C -0.522 176.051 176.600 -0.045 0.000 1.064 54 E CA -0.466 55.966 56.400 0.052 0.000 0.886 54 E CB 1.709 31.538 29.700 0.215 0.000 1.036 54 E HN 0.412 nan 8.360 nan 0.000 0.413 55 L N 3.932 125.141 121.223 -0.023 0.000 2.529 55 L HA 0.230 4.570 4.340 -0.000 0.000 0.258 55 L C -1.286 175.553 176.870 -0.052 0.000 1.032 55 L CA -0.234 54.534 54.840 -0.120 0.000 0.899 55 L CB 0.439 42.455 42.059 -0.072 0.000 1.174 55 L HN 0.587 nan 8.230 nan 0.000 0.458 56 H N 2.006 121.055 119.070 -0.035 0.000 2.771 56 H HA 0.737 5.293 4.556 -0.000 0.000 0.344 56 H C 0.592 175.901 175.328 -0.031 0.000 1.260 56 H CA -0.977 55.050 56.048 -0.035 0.000 1.276 56 H CB 1.250 30.991 29.762 -0.036 0.000 1.881 56 H HN 0.650 nan 8.280 nan 0.000 0.615 57 G N 0.042 108.911 108.800 0.115 0.000 2.176 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 57 G C 0.660 175.562 174.900 0.005 0.000 1.024 57 G CA 0.521 45.648 45.100 0.044 0.000 0.755 57 G HN 0.567 nan 8.290 nan 0.000 0.507 58 L N -0.226 121.001 121.223 0.008 0.000 2.007 58 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 58 L C 2.268 179.132 176.870 -0.009 0.000 1.073 58 L CA 2.255 57.093 54.840 -0.003 0.000 0.744 58 L CB -0.390 41.679 42.059 0.016 0.000 0.898 58 L HN 0.665 nan 8.230 nan 0.000 0.435 59 T N -3.879 110.687 114.554 0.020 0.000 2.919 59 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 59 T C -0.054 174.677 174.700 0.052 0.000 1.020 59 T CA -0.287 61.840 62.100 0.045 0.000 0.994 59 T CB 1.728 70.780 68.868 0.307 0.000 1.180 59 T HN 0.208 nan 8.240 nan 0.000 0.566 60 T N -1.045 113.566 114.554 0.094 0.000 2.867 60 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 60 T C 0.592 175.387 174.700 0.158 0.000 1.000 60 T CA -0.651 61.506 62.100 0.095 0.000 1.042 60 T CB 1.107 70.020 68.868 0.074 0.000 0.973 60 T HN 0.620 nan 8.240 nan 0.000 0.465 61 D N 1.045 121.520 120.400 0.125 0.000 2.411 61 D HA -0.068 4.572 4.640 -0.000 0.000 0.226 61 D C 1.025 177.428 176.300 0.172 0.000 0.988 61 D CA 0.890 54.975 54.000 0.143 0.000 0.938 61 D CB 0.296 41.172 40.800 0.127 0.000 0.883 61 D HN 0.838 nan 8.370 nan 0.000 0.525 62 E N -1.165 119.141 120.200 0.177 0.000 2.639 62 E HA 0.048 4.398 4.350 -0.000 0.000 0.225 62 E C 1.395 178.114 176.600 0.198 0.000 0.921 62 E CA -0.132 56.364 56.400 0.161 0.000 1.184 62 E CB 0.690 30.454 29.700 0.107 0.000 1.160 62 E HN 0.005 nan 8.360 nan 0.000 0.547 63 K N 0.282 120.839 120.400 0.261 0.000 2.323 63 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 63 K C 0.321 177.292 176.600 0.617 0.000 1.043 63 K CA 0.012 56.494 56.287 0.325 0.000 0.997 63 K CB 0.250 32.866 32.500 0.193 0.000 0.807 63 K HN -0.069 nan 8.250 nan 0.000 0.497 64 F N 2.391 122.593 119.950 0.420 0.000 2.652 64 F HA 0.147 4.674 4.527 -0.000 0.000 0.352 64 F C -0.072 175.833 175.800 0.175 0.000 1.259 64 F CA 0.167 58.388 58.000 0.370 0.000 1.249 64 F CB 0.048 39.193 39.000 0.243 0.000 1.628 64 F HN -0.186 nan 8.300 nan 0.000 0.654 65 T N 3.089 117.632 114.554 -0.019 0.000 2.923 65 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 65 T C -0.313 174.252 174.700 -0.225 0.000 0.995 65 T CA -0.710 61.337 62.100 -0.089 0.000 0.985 65 T CB 0.853 69.727 68.868 0.010 0.000 1.114 65 T HN 0.634 nan 8.240 nan 0.000 0.548 66 E N 0.007 120.116 120.200 -0.151 0.000 2.604 66 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 66 E C 0.115 176.621 176.600 -0.156 0.000 0.970 66 E CA 0.731 57.048 56.400 -0.138 0.000 0.956 66 E CB -0.396 29.257 29.700 -0.079 0.000 0.939 66 E HN 0.922 nan 8.360 nan 0.000 0.465 67 G N 1.338 110.051 108.800 -0.146 0.000 2.337 67 G HA2 0.162 4.122 3.960 -0.000 0.000 0.298 67 G HA3 0.162 4.122 3.960 -0.000 0.000 0.298 67 G C -1.251 173.489 174.900 -0.266 0.000 1.335 67 G CA -0.451 44.503 45.100 -0.242 0.000 0.875 67 G HN 0.518 nan 8.290 nan 0.000 0.579 68 V N 0.379 120.073 119.914 -0.367 0.000 2.607 68 V HA 0.682 4.802 4.120 -0.000 0.000 0.289 68 V C -0.445 175.395 176.094 -0.423 0.000 1.053 68 V CA -0.144 61.997 62.300 -0.266 0.000 0.996 68 V CB 0.824 32.550 31.823 -0.161 0.000 0.995 68 V HN 0.630 nan 8.190 nan 0.000 0.476 69 Y N 2.517 122.629 120.300 -0.312 0.000 2.605 69 Y HA 0.746 5.296 4.550 -0.000 0.000 0.343 69 Y C 0.171 175.949 175.900 -0.203 0.000 1.036 69 Y CA -1.093 56.825 58.100 -0.303 0.000 1.065 69 Y CB 2.022 40.005 38.460 -0.794 0.000 1.288 69 Y HN 0.521 nan 8.280 nan 0.000 0.481 70 R N 1.458 121.953 120.500 -0.009 0.000 2.605 70 R HA 0.559 4.899 4.340 -0.000 0.000 0.291 70 R C -2.545 173.727 176.300 -0.046 0.000 1.226 70 R CA -0.355 55.680 56.100 -0.109 0.000 0.981 70 R CB 0.981 30.957 30.300 -0.539 0.000 1.215 70 R HN 0.542 nan 8.270 nan 0.000 0.428 71 V N 3.885 123.837 119.914 0.064 0.000 2.406 71 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 71 V C 0.155 176.219 176.094 -0.050 0.000 1.043 71 V CA -0.213 62.092 62.300 0.008 0.000 0.915 71 V CB 1.326 33.199 31.823 0.084 0.000 0.988 71 V HN 0.692 nan 8.190 nan 0.000 0.466 72 E N 5.328 125.441 120.200 -0.144 0.000 2.145 72 E HA 0.479 4.829 4.350 -0.000 0.000 0.262 72 E C -1.460 175.076 176.600 -0.107 0.000 0.883 72 E CA -0.689 55.651 56.400 -0.099 0.000 0.748 72 E CB 1.257 30.840 29.700 -0.194 0.000 1.140 72 E HN 0.629 nan 8.360 nan 0.000 0.417 73 L N 4.349 125.532 121.223 -0.066 0.000 2.262 73 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 73 L C 0.136 176.979 176.870 -0.046 0.000 1.035 73 L CA -0.743 54.040 54.840 -0.095 0.000 0.820 73 L CB 1.030 43.001 42.059 -0.147 0.000 1.204 73 L HN 0.515 nan 8.230 nan 0.000 0.424 74 D N 1.847 122.224 120.400 -0.039 0.000 2.598 74 D HA -0.053 4.587 4.640 -0.000 0.000 0.231 74 D C 1.488 177.804 176.300 0.026 0.000 1.127 74 D CA 0.154 54.165 54.000 0.019 0.000 1.126 74 D CB 0.532 41.330 40.800 -0.003 0.000 1.124 74 D HN 0.666 nan 8.370 nan 0.000 0.485 75 T N -0.083 114.490 114.554 0.031 0.000 2.833 75 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 75 T C 1.776 176.607 174.700 0.219 0.000 1.054 75 T CA 0.864 62.981 62.100 0.029 0.000 1.135 75 T CB -0.098 68.789 68.868 0.031 0.000 0.869 75 T HN 0.326 nan 8.240 nan 0.000 0.466 76 K N 1.532 122.073 120.400 0.234 0.000 2.057 76 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 76 K C 2.648 179.380 176.600 0.221 0.000 1.049 76 K CA 1.683 58.127 56.287 0.261 0.000 0.931 76 K CB -0.324 32.280 32.500 0.174 0.000 0.714 76 K HN 0.562 nan 8.250 nan 0.000 0.440 77 S N -0.401 115.388 115.700 0.149 0.000 2.428 77 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 77 S C 1.973 176.632 174.600 0.098 0.000 1.014 77 S CA 0.602 58.864 58.200 0.104 0.000 0.957 77 S CB -0.640 62.598 63.200 0.062 0.000 0.784 77 S HN 0.501 nan 8.310 nan 0.000 0.499 78 Y N 1.304 121.572 120.300 -0.053 0.000 2.097 78 Y HA -0.125 4.425 4.550 -0.000 0.000 0.282 78 Y C 1.889 177.703 175.900 -0.142 0.000 1.152 78 Y CA 1.654 59.644 58.100 -0.184 0.000 1.136 78 Y CB -0.659 37.572 38.460 -0.381 0.000 0.975 78 Y HN 0.296 nan 8.280 nan 0.000 0.498 79 W N 0.635 122.081 121.300 0.244 0.000 2.436 79 W HA -0.019 4.641 4.660 0.000 0.000 0.284 79 W C 2.429 178.966 176.519 0.030 0.000 1.225 79 W CA 0.694 58.114 57.345 0.126 0.000 1.271 79 W CB -0.159 29.418 29.460 0.195 0.000 1.114 79 W HN -0.146 nan 8.180 nan 0.000 0.559 80 K N 0.668 121.221 120.400 0.255 0.000 2.283 80 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 80 K C 1.965 178.608 176.600 0.072 0.000 1.048 80 K CA 1.143 57.517 56.287 0.145 0.000 0.948 80 K CB -0.167 32.401 32.500 0.114 0.000 0.742 80 K HN 0.159 nan 8.250 nan 0.000 0.458 81 A N 0.847 123.677 122.820 0.017 0.000 2.066 81 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 81 A C 1.542 179.100 177.584 -0.044 0.000 1.157 81 A CA 0.713 52.724 52.037 -0.043 0.000 0.670 81 A CB -0.178 18.749 19.000 -0.121 0.000 0.804 81 A HN 0.303 nan 8.150 nan 0.000 0.453 82 L N -3.800 117.412 121.223 -0.018 0.000 3.062 82 L HA 0.614 4.954 4.340 -0.000 0.000 0.255 82 L C 1.068 177.980 176.870 0.069 0.000 1.274 82 L CA 0.175 55.021 54.840 0.010 0.000 1.047 82 L CB -0.338 41.717 42.059 -0.006 0.000 1.402 82 L HN 0.291 nan 8.230 nan 0.000 0.550 83 G N 0.808 109.649 108.800 0.069 0.000 2.179 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 83 G C 0.118 175.076 174.900 0.097 0.000 0.977 83 G CA 0.283 45.426 45.100 0.073 0.000 0.641 83 G HN 0.406 nan 8.290 nan 0.000 0.533 84 I N 1.399 122.055 120.570 0.144 0.000 2.354 84 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 84 I C 0.499 176.703 176.117 0.144 0.000 0.989 84 I CA -0.634 60.753 61.300 0.145 0.000 1.188 84 I CB 1.967 40.068 38.000 0.168 0.000 1.342 84 I HN 0.109 nan 8.210 nan 0.000 0.457 85 S N 7.834 123.595 115.700 0.102 0.000 2.416 85 S HA 0.436 4.906 4.470 -0.000 0.000 0.287 85 S C -2.228 172.384 174.600 0.020 0.000 1.139 85 S CA -1.173 57.074 58.200 0.079 0.000 1.058 85 S CB 0.279 63.524 63.200 0.075 0.000 0.967 85 S HN 0.304 nan 8.310 nan 0.000 0.495 86 P HA 0.248 nan 4.420 nan 0.000 0.276 86 P C 0.297 177.450 177.300 -0.246 0.000 1.252 86 P CA -0.687 62.329 63.100 -0.140 0.000 0.802 86 P CB 0.403 32.151 31.700 0.079 0.000 1.035 87 F N 0.876 120.485 119.950 -0.568 0.000 2.074 87 F HA 0.026 4.553 4.527 -0.000 0.000 0.290 87 F C 0.797 176.439 175.800 -0.263 0.000 1.118 87 F CA 1.023 58.683 58.000 -0.567 0.000 1.199 87 F CB -1.019 37.517 39.000 -0.772 0.000 1.012 87 F HN 0.272 nan 8.300 nan 0.000 0.472 88 H N 1.401 120.240 119.070 -0.386 0.000 2.815 88 H HA 0.085 4.641 4.556 0.000 0.000 0.350 88 H C 1.384 176.572 175.328 -0.234 0.000 1.080 88 H CA 0.471 56.304 56.048 -0.358 0.000 1.433 88 H CB 0.379 30.148 29.762 0.012 0.000 1.432 88 H HN 0.218 nan 8.280 nan 0.000 0.592 89 E N 1.809 121.910 120.200 -0.165 0.000 2.208 89 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 89 E C -0.379 176.322 176.600 0.168 0.000 0.988 89 E CA 0.908 57.300 56.400 -0.014 0.000 0.828 89 E CB 0.224 29.928 29.700 0.005 0.000 0.763 89 E HN 0.720 nan 8.360 nan 0.000 0.478 90 Y N -3.377 116.949 120.300 0.044 0.000 2.851 90 Y HA 0.546 5.096 4.550 0.000 0.000 0.359 90 Y C -1.739 174.140 175.900 -0.035 0.000 1.231 90 Y CA -1.429 56.672 58.100 0.001 0.000 1.106 90 Y CB 0.542 38.992 38.460 -0.017 0.000 1.409 90 Y HN -0.179 nan 8.280 nan 0.000 0.454 91 A N 1.199 123.986 122.820 -0.054 0.000 2.343 91 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 91 A C -1.007 176.553 177.584 -0.040 0.000 1.104 91 A CA -0.244 51.578 52.037 -0.357 0.000 0.768 91 A CB 1.177 19.637 19.000 -0.901 0.000 1.213 91 A HN 0.888 nan 8.150 nan 0.000 0.456 92 E N 0.909 121.124 120.200 0.025 0.000 2.312 92 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 92 E C -1.778 174.876 176.600 0.091 0.000 0.894 92 E CA -0.887 55.579 56.400 0.110 0.000 0.773 92 E CB 2.250 32.096 29.700 0.244 0.000 1.241 92 E HN 0.265 nan 8.360 nan 0.000 0.432 93 V N 2.876 122.848 119.914 0.096 0.000 2.357 93 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 93 V C -0.691 175.539 176.094 0.227 0.000 1.015 93 V CA -0.803 61.588 62.300 0.152 0.000 0.827 93 V CB 1.458 33.359 31.823 0.130 0.000 1.018 93 V HN 0.612 nan 8.190 nan 0.000 0.432 94 V N 6.981 127.020 119.914 0.208 0.000 2.364 94 V HA 0.610 4.730 4.120 -0.000 0.000 0.272 94 V C -0.227 176.042 176.094 0.291 0.000 1.036 94 V CA -0.285 62.138 62.300 0.205 0.000 0.880 94 V CB 0.683 32.599 31.823 0.155 0.000 0.991 94 V HN 0.763 nan 8.190 nan 0.000 0.460 95 F N 1.912 121.931 119.950 0.115 0.000 2.650 95 F HA 0.850 5.377 4.527 -0.000 0.000 0.320 95 F C -0.102 175.758 175.800 0.100 0.000 1.091 95 F CA -1.102 56.943 58.000 0.075 0.000 0.962 95 F CB 1.875 40.881 39.000 0.010 0.000 1.363 95 F HN 0.318 nan 8.300 nan 0.000 0.482 96 T N 0.486 115.050 114.554 0.017 0.000 2.963 96 T HA 0.791 5.141 4.350 -0.000 0.000 0.343 96 T C -0.137 174.558 174.700 -0.008 0.000 1.146 96 T CA -0.333 61.704 62.100 -0.104 0.000 1.016 96 T CB 0.228 69.082 68.868 -0.023 0.000 1.046 96 T HN 1.095 nan 8.240 nan 0.000 0.496 97 A N 3.601 126.310 122.820 -0.186 0.000 2.386 97 A HA 0.610 4.930 4.320 -0.000 0.000 0.246 97 A C 0.540 178.097 177.584 -0.044 0.000 1.089 97 A CA -0.519 51.445 52.037 -0.122 0.000 0.790 97 A CB 0.193 18.928 19.000 -0.442 0.000 1.042 97 A HN 0.914 nan 8.150 nan 0.000 0.497 98 N N -1.194 117.556 118.700 0.084 0.000 2.823 98 N HA 0.148 4.888 4.740 -0.000 0.000 0.251 98 N C -1.228 174.315 175.510 0.056 0.000 1.392 98 N CA -0.481 52.602 53.050 0.054 0.000 0.864 98 N CB 1.665 40.218 38.487 0.110 0.000 1.481 98 N HN 0.500 nan 8.380 nan 0.000 0.508 99 D N 0.013 120.415 120.400 0.002 0.000 2.328 99 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 99 D C 1.405 177.682 176.300 -0.038 0.000 1.066 99 D CA 0.432 54.426 54.000 -0.011 0.000 0.861 99 D CB 0.019 40.811 40.800 -0.013 0.000 0.912 99 D HN 0.536 nan 8.370 nan 0.000 0.521 100 S N -0.327 115.354 115.700 -0.032 0.000 2.500 100 S HA 0.169 4.639 4.470 -0.000 0.000 0.239 100 S C 1.253 175.696 174.600 -0.262 0.000 0.989 100 S CA 0.521 58.689 58.200 -0.054 0.000 0.951 100 S CB 0.090 63.341 63.200 0.085 0.000 0.759 100 S HN 0.367 nan 8.310 nan 0.000 0.523 101 G N 1.090 109.643 108.800 -0.411 0.000 2.331 101 G HA2 0.125 4.085 3.960 -0.000 0.000 0.479 101 G HA3 0.125 4.085 3.960 -0.000 0.000 0.479 101 G C -0.356 174.002 174.900 -0.905 0.000 1.262 101 G CA -0.266 44.491 45.100 -0.573 0.000 1.029 101 G HN 1.121 nan 8.290 nan 0.000 0.487 102 H N -0.462 118.621 119.070 0.022 0.000 2.506 102 H HA -0.178 4.378 4.556 0.000 0.000 0.323 102 H C 1.421 176.639 175.328 -0.183 0.000 1.076 102 H CA 1.092 57.106 56.048 -0.057 0.000 1.108 102 H CB -1.291 28.463 29.762 -0.014 0.000 1.569 102 H HN 0.646 nan 8.280 nan 0.000 0.399 103 R N 0.646 121.061 120.500 -0.142 0.000 2.341 103 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 103 R C 0.339 176.379 176.300 -0.434 0.000 1.082 103 R CA 0.633 56.637 56.100 -0.160 0.000 1.017 103 R CB 0.031 30.254 30.300 -0.129 0.000 0.860 103 R HN 0.653 nan 8.270 nan 0.000 0.473 104 H N -0.730 118.074 119.070 -0.443 0.000 2.637 104 H HA 0.352 4.908 4.556 -0.000 0.000 0.363 104 H C -0.860 174.038 175.328 -0.716 0.000 1.131 104 H CA -0.669 55.137 56.048 -0.404 0.000 1.183 104 H CB 1.550 31.185 29.762 -0.213 0.000 1.637 104 H HN -0.121 nan 8.280 nan 0.000 0.531 105 Y N 0.082 120.382 120.300 -0.000 0.000 2.457 105 Y HA 0.293 4.843 4.550 -0.000 0.000 0.343 105 Y C 0.384 176.212 175.900 -0.120 0.000 0.994 105 Y CA -0.785 57.266 58.100 -0.082 0.000 1.031 105 Y CB 2.438 40.802 38.460 -0.160 0.000 1.246 105 Y HN 0.479 nan 8.280 nan 0.000 0.449 106 T N 3.896 118.462 114.554 0.021 0.000 2.841 106 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 106 T C -1.223 173.452 174.700 -0.042 0.000 0.991 106 T CA -0.618 61.471 62.100 -0.020 0.000 0.966 106 T CB 0.212 69.062 68.868 -0.029 0.000 0.962 106 T HN 0.382 nan 8.240 nan 0.000 0.438 107 I N 4.147 124.684 120.570 -0.055 0.000 2.392 107 I HA 0.706 4.876 4.170 -0.000 0.000 0.295 107 I C 0.648 176.741 176.117 -0.040 0.000 0.985 107 I CA -1.278 59.983 61.300 -0.065 0.000 1.221 107 I CB 0.736 38.691 38.000 -0.075 0.000 1.366 107 I HN 0.864 nan 8.210 nan 0.000 0.467 108 A N 4.720 127.522 122.820 -0.030 0.000 2.356 108 A HA 0.976 5.296 4.320 -0.000 0.000 0.323 108 A C -0.653 176.921 177.584 -0.016 0.000 1.119 108 A CA -0.535 51.489 52.037 -0.021 0.000 0.790 108 A CB 1.643 20.637 19.000 -0.010 0.000 1.273 108 A HN 0.864 nan 8.150 nan 0.000 0.452 109 A N 1.021 123.825 122.820 -0.026 0.000 2.414 109 A HA 0.713 5.033 4.320 -0.000 0.000 0.306 109 A C -1.106 176.479 177.584 0.001 0.000 1.054 109 A CA -0.342 51.681 52.037 -0.023 0.000 0.724 109 A CB 1.333 20.277 19.000 -0.094 0.000 1.267 109 A HN 1.234 nan 8.150 nan 0.000 0.418 110 L N 3.925 125.180 121.223 0.053 0.000 2.529 110 L HA 0.379 4.719 4.340 -0.000 0.000 0.246 110 L C -1.301 175.650 176.870 0.135 0.000 1.394 110 L CA -0.264 54.622 54.840 0.076 0.000 0.906 110 L CB -0.058 42.048 42.059 0.078 0.000 1.170 110 L HN 0.739 nan 8.230 nan 0.000 0.501 111 L N 1.473 122.773 121.223 0.128 0.000 2.416 111 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 111 L C 0.448 177.647 176.870 0.549 0.000 1.161 111 L CA 0.312 55.326 54.840 0.289 0.000 0.845 111 L CB 1.192 43.318 42.059 0.110 0.000 1.119 111 L HN 0.437 nan 8.230 nan 0.000 0.464 112 S N 1.904 117.906 115.700 0.502 0.000 2.535 112 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 112 S C -2.036 172.416 174.600 -0.247 0.000 1.149 112 S CA -0.923 57.367 58.200 0.150 0.000 0.888 112 S CB 2.076 65.343 63.200 0.112 0.000 1.110 112 S HN 0.300 nan 8.310 nan 0.000 0.463 113 P HA -0.159 nan 4.420 nan 0.000 0.222 113 P C -0.047 177.168 177.300 -0.141 0.000 1.159 113 P CA 1.839 64.550 63.100 -0.648 0.000 0.920 113 P CB 0.017 31.558 31.700 -0.263 0.000 0.793 114 Y N -2.331 117.933 120.300 -0.059 0.000 2.720 114 Y HA 0.544 5.094 4.550 -0.000 0.000 0.268 114 Y C 0.467 176.467 175.900 0.167 0.000 1.142 114 Y CA -0.209 57.947 58.100 0.093 0.000 1.193 114 Y CB 0.523 38.940 38.460 -0.072 0.000 1.176 114 Y HN -0.179 nan 8.280 nan 0.000 0.542 115 S N 0.571 116.431 115.700 0.266 0.000 2.556 115 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 115 S C -2.096 172.570 174.600 0.109 0.000 1.141 115 S CA -0.553 57.736 58.200 0.149 0.000 0.883 115 S CB 0.585 63.836 63.200 0.084 0.000 1.103 115 S HN 0.209 nan 8.310 nan 0.000 0.453 116 Y N 0.530 120.806 120.300 -0.040 0.000 2.441 116 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 116 Y C -0.904 174.985 175.900 -0.019 0.000 1.061 116 Y CA -0.896 57.172 58.100 -0.053 0.000 1.032 116 Y CB 0.924 39.298 38.460 -0.144 0.000 1.266 116 Y HN 0.389 nan 8.280 nan 0.000 0.441 117 S N 2.577 118.390 115.700 0.189 0.000 2.525 117 S HA 0.641 5.111 4.470 -0.000 0.000 0.290 117 S C -0.407 174.306 174.600 0.188 0.000 1.152 117 S CA -0.714 57.560 58.200 0.123 0.000 1.072 117 S CB 1.620 64.861 63.200 0.069 0.000 1.027 117 S HN 0.865 nan 8.310 nan 0.000 0.500 118 T N 1.288 115.941 114.554 0.165 0.000 2.824 118 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 118 T C -0.823 173.915 174.700 0.063 0.000 0.993 118 T CA -0.361 61.813 62.100 0.122 0.000 0.967 118 T CB 1.112 70.070 68.868 0.151 0.000 0.960 118 T HN 0.448 nan 8.240 nan 0.000 0.441 119 T N 3.709 118.281 114.554 0.031 0.000 2.812 119 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 119 T C -0.254 174.440 174.700 -0.010 0.000 0.990 119 T CA -0.470 61.638 62.100 0.013 0.000 0.960 119 T CB 1.210 70.085 68.868 0.011 0.000 0.948 119 T HN 0.974 nan 8.240 nan 0.000 0.438 120 A N 2.666 125.479 122.820 -0.011 0.000 2.293 120 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 120 A C -0.655 176.924 177.584 -0.009 0.000 1.119 120 A CA -0.527 51.493 52.037 -0.029 0.000 0.823 120 A CB 0.776 19.761 19.000 -0.025 0.000 1.097 120 A HN 0.681 nan 8.150 nan 0.000 0.491 121 V N 3.031 122.943 119.914 -0.003 0.000 2.614 121 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 121 V C -0.340 175.747 176.094 -0.011 0.000 1.031 121 V CA -0.425 61.870 62.300 -0.009 0.000 0.899 121 V CB 1.219 33.029 31.823 -0.022 0.000 1.037 121 V HN 1.137 nan 8.190 nan 0.000 0.456 122 V N 2.119 122.024 119.914 -0.014 0.000 2.612 122 V HA 1.002 5.122 4.120 -0.000 0.000 0.301 122 V C -0.075 175.960 176.094 -0.098 0.000 1.046 122 V CA -0.077 62.159 62.300 -0.106 0.000 0.946 122 V CB 1.923 33.736 31.823 -0.018 0.000 1.003 122 V HN 0.805 nan 8.190 nan 0.000 0.459 123 S N 2.529 118.142 115.700 -0.144 0.000 2.618 123 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 123 S C -1.089 173.499 174.600 -0.019 0.000 1.138 123 S CA -0.825 57.340 58.200 -0.059 0.000 0.844 123 S CB 1.912 65.073 63.200 -0.064 0.000 1.127 123 S HN 1.060 nan 8.310 nan 0.000 0.474 124 N N 1.873 120.580 118.700 0.011 0.000 2.354 124 N HA 0.624 5.364 4.740 -0.000 0.000 0.287 124 N C -2.413 173.111 175.510 0.023 0.000 1.016 124 N CA -1.395 51.674 53.050 0.032 0.000 0.871 124 N CB 1.596 40.106 38.487 0.039 0.000 1.299 124 N HN 0.506 nan 8.380 nan 0.000 0.482 125 P HA 0.113 nan 4.420 nan 0.000 0.289 125 P C -1.022 176.286 177.300 0.013 0.000 1.299 125 P CA -0.448 62.664 63.100 0.019 0.000 0.766 125 P CB 0.574 32.316 31.700 0.070 0.000 1.226 126 Q N 1.408 121.210 119.800 0.003 0.000 2.323 126 Q HA 0.153 4.493 4.340 -0.000 0.000 0.257 126 Q C 0.147 176.154 176.000 0.012 0.000 1.022 126 Q CA 0.017 55.822 55.803 0.004 0.000 0.919 126 Q CB -0.021 28.715 28.738 -0.004 0.000 1.220 126 Q HN 0.354 nan 8.270 nan 0.000 0.427 127 N N 0.000 118.707 118.700 0.012 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.058 53.050 0.013 0.000 0.885 127 N CB 0.000 38.493 38.487 0.010 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667