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 2cgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVQSGKINcG DDAGWAKVPS DDPGRDNTRE LAKNITFASP YCRPPVVLLS DATA SEQUENCE ITQLDVEQSQ NLRVIARLYS VSPTGFKASc YTWHNTKVYS MSISWISIEN 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.363 176.300 0.105 0.000 0.893 1 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 1 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 2 V N 2.480 122.439 119.914 0.074 0.000 2.540 2 V HA 0.733 4.853 4.120 -0.000 0.000 0.302 2 V C -0.845 175.308 176.094 0.098 0.000 1.035 2 V CA -0.344 62.025 62.300 0.116 0.000 0.873 2 V CB 1.834 33.696 31.823 0.064 0.000 0.992 2 V HN 0.995 nan 8.190 nan 0.000 0.428 3 Q N 3.419 123.322 119.800 0.172 0.000 2.387 3 Q HA 0.806 5.145 4.340 -0.000 0.000 0.273 3 Q C -0.859 175.211 176.000 0.116 0.000 1.089 3 Q CA -0.542 55.368 55.803 0.179 0.000 0.824 3 Q CB 2.451 31.382 28.738 0.322 0.000 1.367 3 Q HN 0.946 nan 8.270 nan 0.000 0.443 4 S N -0.526 115.071 115.700 -0.171 0.000 2.595 4 S HA 0.972 5.442 4.470 -0.000 0.000 0.281 4 S C -0.457 173.490 174.600 -1.089 0.000 1.117 4 S CA -0.312 57.488 58.200 -0.668 0.000 0.873 4 S CB 2.166 65.153 63.200 -0.355 0.000 1.108 4 S HN 0.791 nan 8.310 nan 0.000 0.477 5 G N 0.397 108.108 108.800 -1.816 0.000 2.731 5 G HA2 0.684 4.643 3.960 -0.000 0.000 0.309 5 G HA3 0.684 4.643 3.960 -0.000 0.000 0.309 5 G C -2.008 172.456 174.900 -0.726 0.000 1.273 5 G CA -0.724 43.757 45.100 -1.032 0.000 0.798 5 G HN 0.718 nan 8.290 nan 0.000 0.509 6 K N 0.120 120.448 120.400 -0.119 0.000 2.571 6 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 6 K C -1.752 174.976 176.600 0.214 0.000 0.956 6 K CA -0.494 55.826 56.287 0.056 0.000 0.822 6 K CB 1.922 34.422 32.500 -0.001 0.000 1.286 6 K HN 0.426 nan 8.250 nan 0.000 0.439 7 I N 3.354 124.078 120.570 0.257 0.000 2.354 7 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 7 I C -0.270 175.928 176.117 0.135 0.000 1.007 7 I CA -0.623 60.797 61.300 0.201 0.000 1.167 7 I CB 1.291 39.418 38.000 0.212 0.000 1.320 7 I HN 0.352 nan 8.210 nan 0.000 0.458 8 N N 5.107 123.872 118.700 0.108 0.000 2.462 8 N HA 0.186 4.926 4.740 -0.000 0.000 0.242 8 N C 0.470 176.044 175.510 0.107 0.000 1.010 8 N CA -0.507 52.608 53.050 0.109 0.000 0.939 8 N CB 1.177 39.723 38.487 0.097 0.000 1.127 8 N HN 0.653 nan 8.380 nan 0.000 0.509 9 c N 1.957 120.634 118.600 0.129 0.000 2.485 9 c HA 0.204 4.774 4.570 -0.000 0.000 0.278 9 c C 1.639 175.947 174.090 0.364 0.000 1.356 9 c CA 0.527 56.933 56.329 0.128 0.000 1.747 9 c CB -1.507 40.989 42.510 -0.024 0.000 2.001 9 c HN 1.034 nan 8.230 nan 0.000 0.501 10 G N 0.611 109.622 108.800 0.350 0.000 2.593 10 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 10 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 10 G C -0.611 174.485 174.900 0.327 0.000 1.312 10 G CA 0.059 45.338 45.100 0.298 0.000 0.896 10 G HN 0.396 nan 8.290 nan 0.000 0.574 11 D N 1.015 121.512 120.400 0.163 0.000 2.399 11 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 11 D C 1.387 177.500 176.300 -0.313 0.000 1.133 11 D CA 0.554 54.538 54.000 -0.026 0.000 0.890 11 D CB 0.775 41.586 40.800 0.019 0.000 1.201 11 D HN 0.479 nan 8.370 nan 0.000 0.432 12 D N 1.925 121.833 120.400 -0.819 0.000 2.349 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 12 D C 1.376 177.387 176.300 -0.482 0.000 1.029 12 D CA 0.198 53.329 54.000 -1.448 0.000 0.879 12 D CB -0.127 39.665 40.800 -1.681 0.000 0.906 12 D HN 0.286 nan 8.370 nan 0.000 0.528 13 A N 0.786 123.467 122.820 -0.233 0.000 1.933 13 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 13 A C 2.287 179.887 177.584 0.026 0.000 1.175 13 A CA 1.476 53.470 52.037 -0.071 0.000 0.628 13 A CB -1.078 17.901 19.000 -0.035 0.000 0.814 13 A HN 0.381 nan 8.150 nan 0.000 0.444 14 G N -1.970 106.890 108.800 0.100 0.000 2.712 14 G HA2 0.156 4.116 3.960 -0.000 0.000 0.212 14 G HA3 0.156 4.116 3.960 -0.000 0.000 0.212 14 G C 0.182 175.268 174.900 0.309 0.000 1.142 14 G CA -0.318 44.895 45.100 0.187 0.000 0.789 14 G HN 0.403 nan 8.290 nan 0.000 0.535 15 W N 0.710 122.015 121.300 0.008 0.000 2.170 15 W HA 0.666 5.325 4.660 -0.001 0.000 0.336 15 W C 0.454 176.971 176.519 -0.004 0.000 1.283 15 W CA -1.770 55.578 57.345 0.004 0.000 1.224 15 W CB 0.382 29.842 29.460 -0.001 0.000 1.132 15 W HN 0.118 nan 8.180 nan 0.000 0.571 16 A N 3.269 126.213 122.820 0.207 0.000 2.316 16 A HA 0.414 4.734 4.320 -0.000 0.000 0.284 16 A C 0.152 177.798 177.584 0.103 0.000 1.115 16 A CA -0.770 51.335 52.037 0.114 0.000 0.812 16 A CB 0.262 19.299 19.000 0.060 0.000 1.064 16 A HN 0.568 nan 8.150 nan 0.000 0.489 17 K N 0.680 121.121 120.400 0.069 0.000 2.368 17 K HA 0.366 4.686 4.320 -0.000 0.000 0.282 17 K C -0.203 176.425 176.600 0.047 0.000 1.035 17 K CA -0.017 56.301 56.287 0.052 0.000 0.973 17 K CB 0.654 33.178 32.500 0.040 0.000 0.957 17 K HN 0.619 nan 8.250 nan 0.000 0.474 18 V N 0.379 120.321 119.914 0.048 0.000 2.962 18 V HA 0.569 4.689 4.120 -0.000 0.000 0.313 18 V C -2.777 173.360 176.094 0.072 0.000 1.099 18 V CA -2.845 59.492 62.300 0.061 0.000 0.971 18 V CB 1.712 33.588 31.823 0.088 0.000 1.028 18 V HN 0.549 nan 8.190 nan 0.000 0.430 19 P HA 0.293 nan 4.420 nan 0.000 0.282 19 P C -0.046 177.310 177.300 0.093 0.000 1.262 19 P CA 0.187 63.329 63.100 0.069 0.000 0.773 19 P CB 1.092 32.823 31.700 0.051 0.000 0.879 20 S N 2.131 117.883 115.700 0.087 0.000 2.552 20 S HA -0.004 4.465 4.470 -0.000 0.000 0.289 20 S C 0.942 175.580 174.600 0.063 0.000 1.304 20 S CA -0.086 58.171 58.200 0.095 0.000 1.063 20 S CB -0.120 63.118 63.200 0.063 0.000 0.848 20 S HN 0.588 nan 8.310 nan 0.000 0.499 21 D N 2.537 122.969 120.400 0.054 0.000 2.402 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 21 D C -0.339 175.934 176.300 -0.045 0.000 1.128 21 D CA -0.183 53.821 54.000 0.005 0.000 0.833 21 D CB 0.096 40.900 40.800 0.007 0.000 0.971 21 D HN 0.489 nan 8.370 nan 0.000 0.503 22 D N 0.921 121.283 120.400 -0.063 0.000 2.549 22 D HA 0.203 4.842 4.640 -0.000 0.000 0.251 22 D C -2.028 174.226 176.300 -0.077 0.000 1.153 22 D CA -1.829 52.109 54.000 -0.103 0.000 0.861 22 D CB 2.747 43.431 40.800 -0.193 0.000 1.207 22 D HN -0.245 nan 8.370 nan 0.000 0.543 23 P HA 0.030 nan 4.420 nan 0.000 0.220 23 P C 1.208 178.490 177.300 -0.031 0.000 1.148 23 P CA 0.636 63.717 63.100 -0.031 0.000 0.803 23 P CB 0.287 31.972 31.700 -0.024 0.000 0.782 24 G N -1.038 107.731 108.800 -0.051 0.000 2.920 24 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.208 24 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.208 24 G C 0.497 175.368 174.900 -0.047 0.000 1.159 24 G CA -0.093 44.981 45.100 -0.043 0.000 0.784 24 G HN 0.252 nan 8.290 nan 0.000 0.535 25 R N 0.488 120.942 120.500 -0.076 0.000 2.670 25 R HA 0.503 4.842 4.340 -0.000 0.000 0.289 25 R C -1.138 175.202 176.300 0.066 0.000 0.965 25 R CA -0.760 55.310 56.100 -0.051 0.000 0.899 25 R CB 1.854 31.921 30.300 -0.388 0.000 1.173 25 R HN 0.276 nan 8.270 nan 0.000 0.456 26 D N 0.548 121.065 120.400 0.195 0.000 2.714 26 D HA 0.086 4.726 4.640 -0.000 0.000 0.278 26 D C -0.206 176.242 176.300 0.247 0.000 1.102 26 D CA -0.845 53.267 54.000 0.186 0.000 1.108 26 D CB 0.438 41.339 40.800 0.168 0.000 1.444 26 D HN 0.353 nan 8.370 nan 0.000 0.568 27 N N -0.547 118.253 118.700 0.166 0.000 2.708 27 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 27 N C -0.983 174.604 175.510 0.128 0.000 1.017 27 N CA 1.187 54.311 53.050 0.124 0.000 0.742 27 N CB -1.501 37.046 38.487 0.101 0.000 0.943 27 N HN 0.625 nan 8.380 nan 0.000 0.539 28 T N -1.023 113.597 114.554 0.109 0.000 2.752 28 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 28 T C 0.669 175.329 174.700 -0.067 0.000 0.923 28 T CA -0.475 61.631 62.100 0.011 0.000 1.112 28 T CB 1.174 70.042 68.868 0.001 0.000 0.884 28 T HN 0.269 nan 8.240 nan 0.000 0.525 29 R N 1.673 122.125 120.500 -0.081 0.000 2.797 29 R HA 0.760 5.100 4.340 -0.000 0.000 0.251 29 R C -0.329 175.988 176.300 0.027 0.000 1.107 29 R CA -1.018 55.107 56.100 0.043 0.000 1.084 29 R CB 1.246 31.641 30.300 0.159 0.000 1.205 29 R HN 0.876 nan 8.270 nan 0.000 0.515 30 E N 1.145 121.450 120.200 0.175 0.000 2.647 30 E HA 0.051 4.401 4.350 -0.000 0.000 0.320 30 E C -1.673 174.832 176.600 -0.160 0.000 0.951 30 E CA -0.511 55.897 56.400 0.014 0.000 0.809 30 E CB 1.098 30.855 29.700 0.095 0.000 1.295 30 E HN 0.286 nan 8.360 nan 0.000 0.407 31 L N 4.249 125.064 121.223 -0.680 0.000 2.302 31 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 31 L C -0.749 175.916 176.870 -0.342 0.000 1.090 31 L CA 0.117 54.572 54.840 -0.641 0.000 0.866 31 L CB 0.222 41.568 42.059 -1.189 0.000 1.244 31 L HN 0.711 nan 8.230 nan 0.000 0.435 32 A N 6.439 129.148 122.820 -0.184 0.000 2.444 32 A HA 0.408 4.728 4.320 -0.000 0.000 0.332 32 A C 0.194 177.694 177.584 -0.140 0.000 1.430 32 A CA -0.627 51.332 52.037 -0.130 0.000 0.975 32 A CB 0.193 19.112 19.000 -0.134 0.000 1.147 32 A HN 0.609 nan 8.150 nan 0.000 0.524 33 K N 1.349 121.667 120.400 -0.136 0.000 2.098 33 K HA 0.238 4.558 4.320 -0.000 0.000 0.257 33 K C -0.665 175.805 176.600 -0.216 0.000 0.999 33 K CA -0.486 55.710 56.287 -0.152 0.000 0.924 33 K CB 0.984 33.408 32.500 -0.127 0.000 1.028 33 K HN 0.689 nan 8.250 nan 0.000 0.466 34 N N 2.788 121.339 118.700 -0.248 0.000 2.573 34 N HA 0.197 4.936 4.740 -0.000 0.000 0.262 34 N C -0.940 174.328 175.510 -0.405 0.000 1.029 34 N CA -0.342 52.518 53.050 -0.315 0.000 0.882 34 N CB 0.561 38.914 38.487 -0.223 0.000 1.204 34 N HN 0.382 nan 8.380 nan 0.000 0.519 35 I N 1.915 122.068 120.570 -0.694 0.000 2.499 35 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 35 I C 0.487 176.182 176.117 -0.702 0.000 0.992 35 I CA -0.125 60.699 61.300 -0.793 0.000 1.297 35 I CB 1.487 38.575 38.000 -1.522 0.000 1.410 35 I HN 0.273 nan 8.210 nan 0.000 0.507 36 T N 6.113 120.401 114.554 -0.444 0.000 2.847 36 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 36 T C -0.137 174.484 174.700 -0.132 0.000 0.998 36 T CA -0.405 61.495 62.100 -0.333 0.000 0.967 36 T CB 0.463 69.236 68.868 -0.159 0.000 0.954 36 T HN 0.121 nan 8.240 nan 0.000 0.441 37 F N 1.742 121.741 119.950 0.081 0.000 2.607 37 F HA 0.190 4.716 4.527 -0.001 0.000 0.374 37 F C 1.850 177.716 175.800 0.111 0.000 1.104 37 F CA -0.713 57.396 58.000 0.181 0.000 1.296 37 F CB 0.456 39.602 39.000 0.244 0.000 1.085 37 F HN 0.748 nan 8.300 nan 0.000 0.584 38 A N 2.430 125.439 122.820 0.316 0.000 1.858 38 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 38 A C 1.040 178.690 177.584 0.109 0.000 1.190 38 A CA 1.320 53.456 52.037 0.166 0.000 0.617 38 A CB -0.606 18.474 19.000 0.134 0.000 0.827 38 A HN 0.601 nan 8.150 nan 0.000 0.443 39 S N 1.551 117.293 115.700 0.070 0.000 2.474 39 S HA 0.510 4.980 4.470 -0.000 0.000 0.320 39 S C -2.786 171.761 174.600 -0.089 0.000 1.067 39 S CA -1.381 56.800 58.200 -0.030 0.000 1.127 39 S CB 0.938 64.078 63.200 -0.100 0.000 0.971 39 S HN 0.164 nan 8.310 nan 0.000 0.472 40 P HA 0.055 nan 4.420 nan 0.000 0.267 40 P C -0.749 176.480 177.300 -0.118 0.000 1.195 40 P CA 0.140 63.288 63.100 0.080 0.000 0.773 40 P CB 0.196 31.955 31.700 0.098 0.000 0.837 41 Y N 0.023 120.367 120.300 0.073 0.000 2.432 41 Y HA 0.196 4.746 4.550 0.000 0.000 0.322 41 Y C 1.671 177.601 175.900 0.049 0.000 1.246 41 Y CA -0.314 57.794 58.100 0.013 0.000 1.268 41 Y CB 0.556 38.987 38.460 -0.048 0.000 1.276 41 Y HN 0.439 nan 8.280 nan 0.000 0.499 42 C N -1.688 117.726 119.300 0.191 0.000 2.935 42 C HA 0.559 5.019 4.460 -0.000 0.000 0.308 42 C C 1.054 176.110 174.990 0.110 0.000 1.263 42 C CA -0.162 58.930 59.018 0.123 0.000 1.738 42 C CB -1.112 26.673 27.740 0.075 0.000 2.237 42 C HN 0.770 nan 8.230 nan 0.000 0.600 43 R N 1.303 121.873 120.500 0.117 0.000 2.514 43 R HA 0.750 5.090 4.340 -0.000 0.000 0.301 43 R C -3.238 173.086 176.300 0.041 0.000 0.962 43 R CA -1.688 54.453 56.100 0.068 0.000 0.882 43 R CB -1.073 29.250 30.300 0.039 0.000 1.143 43 R HN 0.225 nan 8.270 nan 0.000 0.452 44 P HA 0.064 nan 4.420 nan 0.000 0.260 44 P C -2.335 174.866 177.300 -0.164 0.000 1.185 44 P CA -0.477 62.611 63.100 -0.021 0.000 0.763 44 P CB 0.398 32.103 31.700 0.009 0.000 0.776 45 P HA 0.057 nan 4.420 nan 0.000 0.276 45 P C -0.500 176.629 177.300 -0.286 0.000 1.244 45 P CA -0.125 62.642 63.100 -0.555 0.000 0.801 45 P CB 0.711 31.657 31.700 -1.258 0.000 1.006 46 V N 2.457 122.236 119.914 -0.224 0.000 2.508 46 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 46 V C 0.578 176.582 176.094 -0.149 0.000 1.041 46 V CA 0.074 62.287 62.300 -0.146 0.000 1.016 46 V CB 0.984 32.746 31.823 -0.102 0.000 0.984 46 V HN 0.242 nan 8.190 nan 0.000 0.478 47 V N 6.691 126.515 119.914 -0.151 0.000 2.513 47 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 47 V C -0.283 175.736 176.094 -0.125 0.000 1.035 47 V CA -0.672 61.522 62.300 -0.178 0.000 0.889 47 V CB 1.733 33.313 31.823 -0.405 0.000 0.988 47 V HN 0.666 nan 8.190 nan 0.000 0.440 48 L N 5.807 126.998 121.223 -0.054 0.000 2.329 48 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 48 L C -0.773 176.113 176.870 0.027 0.000 1.014 48 L CA 0.029 54.857 54.840 -0.019 0.000 0.814 48 L CB 1.458 43.521 42.059 0.006 0.000 1.257 48 L HN 0.523 nan 8.230 nan 0.000 0.424 49 L N 3.393 124.629 121.223 0.022 0.000 2.331 49 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 49 L C -0.137 176.780 176.870 0.078 0.000 1.022 49 L CA -0.505 54.383 54.840 0.081 0.000 0.812 49 L CB 1.845 43.938 42.059 0.057 0.000 1.257 49 L HN 0.654 nan 8.230 nan 0.000 0.435 50 S N 1.841 117.605 115.700 0.107 0.000 2.547 50 S HA 0.617 5.087 4.470 -0.000 0.000 0.281 50 S C -0.736 173.922 174.600 0.096 0.000 1.118 50 S CA -0.543 57.706 58.200 0.082 0.000 0.947 50 S CB 1.345 64.584 63.200 0.065 0.000 1.053 50 S HN 0.387 nan 8.310 nan 0.000 0.482 51 I N 3.559 124.180 120.570 0.085 0.000 2.325 51 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 51 I C 1.004 177.167 176.117 0.077 0.000 1.019 51 I CA -0.159 61.197 61.300 0.093 0.000 1.302 51 I CB 1.532 39.589 38.000 0.095 0.000 1.401 51 I HN 0.806 nan 8.210 nan 0.000 0.485 52 T N 1.264 115.865 114.554 0.079 0.000 3.209 52 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 52 T C 0.031 174.770 174.700 0.064 0.000 0.977 52 T CA -0.384 61.753 62.100 0.062 0.000 0.922 52 T CB 0.160 69.058 68.868 0.050 0.000 1.152 52 T HN 0.620 nan 8.240 nan 0.000 0.527 53 Q N 0.865 120.713 119.800 0.080 0.000 2.331 53 Q HA 0.563 4.903 4.340 -0.000 0.000 0.249 53 Q C -2.222 173.836 176.000 0.097 0.000 0.913 53 Q CA -0.568 55.284 55.803 0.082 0.000 0.874 53 Q CB 1.711 30.500 28.738 0.084 0.000 1.384 53 Q HN 0.406 nan 8.270 nan 0.000 0.427 54 L N 2.816 124.089 121.223 0.085 0.000 2.386 54 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 54 L C -1.177 175.741 176.870 0.081 0.000 0.993 54 L CA -0.633 54.260 54.840 0.088 0.000 0.819 54 L CB 2.140 44.243 42.059 0.074 0.000 1.294 54 L HN 0.568 nan 8.230 nan 0.000 0.414 55 D N 2.893 123.347 120.400 0.090 0.000 2.330 55 D HA 0.405 5.044 4.640 -0.000 0.000 0.249 55 D C -1.511 174.846 176.300 0.095 0.000 1.306 55 D CA -0.054 54.017 54.000 0.117 0.000 0.956 55 D CB 1.600 42.491 40.800 0.152 0.000 1.261 55 D HN 0.049 nan 8.370 nan 0.000 0.544 56 V N 2.026 121.966 119.914 0.044 0.000 2.680 56 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 56 V C 0.222 176.283 176.094 -0.056 0.000 1.052 56 V CA -1.020 61.231 62.300 -0.081 0.000 0.908 56 V CB 1.973 33.750 31.823 -0.076 0.000 1.001 56 V HN 0.377 nan 8.190 nan 0.000 0.431 57 E N 2.699 122.777 120.200 -0.203 0.000 2.415 57 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 57 E C 0.886 177.457 176.600 -0.048 0.000 0.995 57 E CA 0.198 56.546 56.400 -0.087 0.000 0.915 57 E CB 1.260 30.835 29.700 -0.208 0.000 0.951 57 E HN 0.701 nan 8.360 nan 0.000 0.449 58 Q N 2.285 122.087 119.800 0.004 0.000 2.331 58 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 58 Q C 1.438 177.428 176.000 -0.017 0.000 0.944 58 Q CA 1.490 57.290 55.803 -0.004 0.000 0.892 58 Q CB -0.355 28.391 28.738 0.013 0.000 0.983 58 Q HN 0.439 nan 8.270 nan 0.000 0.482 59 S N -1.861 113.828 115.700 -0.019 0.000 2.522 59 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 59 S C 0.566 175.142 174.600 -0.040 0.000 0.986 59 S CA 0.050 58.236 58.200 -0.023 0.000 0.929 59 S CB 0.104 63.292 63.200 -0.019 0.000 0.769 59 S HN 0.310 nan 8.310 nan 0.000 0.529 60 Q N 1.285 121.048 119.800 -0.061 0.000 2.421 60 Q HA 0.504 4.844 4.340 -0.000 0.000 0.280 60 Q C -1.547 174.398 176.000 -0.093 0.000 1.085 60 Q CA -0.789 54.966 55.803 -0.080 0.000 0.807 60 Q CB 1.381 30.051 28.738 -0.113 0.000 1.405 60 Q HN 0.197 nan 8.270 nan 0.000 0.419 61 N N 1.054 119.700 118.700 -0.092 0.000 2.407 61 N HA 0.012 4.751 4.740 -0.000 0.000 0.250 61 N C -0.593 174.827 175.510 -0.150 0.000 1.236 61 N CA -0.126 52.864 53.050 -0.100 0.000 0.879 61 N CB 0.218 38.649 38.487 -0.092 0.000 1.088 61 N HN 0.509 nan 8.380 nan 0.000 0.450 62 L N 3.226 124.379 121.223 -0.116 0.000 2.565 62 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 62 L C -0.093 176.666 176.870 -0.186 0.000 1.137 62 L CA 0.518 55.286 54.840 -0.120 0.000 0.915 62 L CB -0.335 41.691 42.059 -0.054 0.000 1.232 62 L HN 0.366 nan 8.230 nan 0.000 0.473 63 R N 5.187 125.501 120.500 -0.310 0.000 2.358 63 R HA 0.649 4.989 4.340 -0.000 0.000 0.309 63 R C -1.322 174.832 176.300 -0.243 0.000 1.026 63 R CA -0.578 55.176 56.100 -0.576 0.000 0.909 63 R CB 1.530 31.009 30.300 -1.369 0.000 1.153 63 R HN 0.547 nan 8.270 nan 0.000 0.515 64 V N 0.300 120.256 119.914 0.070 0.000 3.049 64 V HA 0.720 4.839 4.120 -0.000 0.000 0.309 64 V C -0.647 175.674 176.094 0.379 0.000 1.148 64 V CA -0.946 61.520 62.300 0.277 0.000 0.990 64 V CB 2.547 34.491 31.823 0.202 0.000 1.039 64 V HN 0.552 nan 8.190 nan 0.000 0.430 65 I N 2.118 122.927 120.570 0.399 0.000 2.619 65 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 65 I C 0.097 176.326 176.117 0.187 0.000 1.100 65 I CA -0.973 60.479 61.300 0.252 0.000 1.043 65 I CB 2.280 40.381 38.000 0.169 0.000 1.239 65 I HN 0.928 nan 8.210 nan 0.000 0.420 66 A N 5.614 128.502 122.820 0.113 0.000 2.478 66 A HA 0.523 4.843 4.320 -0.000 0.000 0.327 66 A C -0.073 177.530 177.584 0.031 0.000 1.431 66 A CA -0.348 51.742 52.037 0.087 0.000 1.014 66 A CB 0.044 19.097 19.000 0.089 0.000 1.143 66 A HN 0.769 nan 8.150 nan 0.000 0.532 67 R N 1.773 122.282 120.500 0.015 0.000 2.349 67 R HA 0.551 4.891 4.340 -0.000 0.000 0.299 67 R C -1.026 175.245 176.300 -0.048 0.000 1.027 67 R CA -0.453 55.587 56.100 -0.100 0.000 0.958 67 R CB 0.774 30.954 30.300 -0.200 0.000 1.047 67 R HN 0.544 nan 8.270 nan 0.000 0.468 68 L N 5.584 126.731 121.223 -0.127 0.000 2.366 68 L HA 0.283 4.622 4.340 -0.000 0.000 0.266 68 L C -0.833 175.985 176.870 -0.087 0.000 1.010 68 L CA -0.146 54.666 54.840 -0.046 0.000 0.879 68 L CB 0.853 42.866 42.059 -0.075 0.000 1.228 68 L HN 0.774 nan 8.230 nan 0.000 0.439 69 Y N 1.521 121.809 120.300 -0.020 0.000 2.084 69 Y HA 0.057 4.607 4.550 0.000 0.000 0.279 69 Y C 1.405 177.292 175.900 -0.021 0.000 1.119 69 Y CA 1.305 59.389 58.100 -0.028 0.000 1.101 69 Y CB -0.041 38.405 38.460 -0.024 0.000 0.989 69 Y HN 0.649 nan 8.280 nan 0.000 0.484 70 S N -1.382 114.427 115.700 0.181 0.000 2.588 70 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 70 S C -1.416 173.243 174.600 0.097 0.000 1.130 70 S CA -0.947 57.311 58.200 0.097 0.000 0.855 70 S CB 2.293 65.540 63.200 0.077 0.000 1.116 70 S HN -0.136 nan 8.310 nan 0.000 0.472 71 V N 2.057 122.012 119.914 0.068 0.000 2.569 71 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 71 V C 0.019 176.165 176.094 0.086 0.000 1.044 71 V CA -0.335 62.021 62.300 0.094 0.000 0.874 71 V CB 1.417 33.266 31.823 0.043 0.000 1.002 71 V HN 1.205 nan 8.190 nan 0.000 0.424 72 S N 5.198 120.969 115.700 0.119 0.000 2.759 72 S HA 0.695 5.165 4.470 -0.000 0.000 0.310 72 S C -2.268 172.466 174.600 0.223 0.000 1.123 72 S CA -1.634 56.634 58.200 0.114 0.000 0.959 72 S CB 2.331 65.568 63.200 0.063 0.000 1.172 72 S HN 0.421 nan 8.310 nan 0.000 0.539 73 P HA 0.160 nan 4.420 nan 0.000 0.225 73 P C 1.032 178.610 177.300 0.463 0.000 1.156 73 P CA 0.842 64.123 63.100 0.301 0.000 0.787 73 P CB -0.068 31.749 31.700 0.194 0.000 0.802 74 T N -2.030 112.702 114.554 0.297 0.000 3.057 74 T HA 0.421 4.771 4.350 -0.000 0.000 0.254 74 T C 0.776 175.434 174.700 -0.070 0.000 1.094 74 T CA 0.928 63.149 62.100 0.202 0.000 1.088 74 T CB -0.127 68.779 68.868 0.064 0.000 0.934 74 T HN 0.236 nan 8.240 nan 0.000 0.497 75 G N 0.707 109.308 108.800 -0.332 0.000 2.333 75 G HA2 0.436 4.395 3.960 -0.000 0.000 0.288 75 G HA3 0.436 4.395 3.960 -0.000 0.000 0.288 75 G C -2.110 172.527 174.900 -0.439 0.000 1.286 75 G CA -0.545 43.950 45.100 -1.008 0.000 0.865 75 G HN 0.349 nan 8.290 nan 0.000 0.506 76 F N -1.148 118.465 119.950 -0.561 0.000 2.650 76 F HA 0.821 5.348 4.527 0.000 0.000 0.310 76 F C -0.786 174.852 175.800 -0.270 0.000 1.112 76 F CA -1.309 56.499 58.000 -0.320 0.000 0.986 76 F CB 1.972 40.807 39.000 -0.275 0.000 1.285 76 F HN 0.575 nan 8.300 nan 0.000 0.440 77 K N 2.778 123.155 120.400 -0.038 0.000 2.248 77 K HA 0.851 5.170 4.320 -0.000 0.000 0.281 77 K C -1.094 175.603 176.600 0.161 0.000 1.054 77 K CA -0.195 56.053 56.287 -0.066 0.000 0.903 77 K CB 1.041 33.475 32.500 -0.110 0.000 1.077 77 K HN 1.074 nan 8.250 nan 0.000 0.474 78 A N 2.495 125.391 122.820 0.127 0.000 2.569 78 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 78 A C -1.298 176.364 177.584 0.130 0.000 1.136 78 A CA -0.661 51.513 52.037 0.228 0.000 0.710 78 A CB 1.764 20.936 19.000 0.286 0.000 1.303 78 A HN 0.809 nan 8.150 nan 0.000 0.413 79 S N -0.971 114.817 115.700 0.147 0.000 2.537 79 S HA 0.558 5.027 4.470 -0.000 0.000 0.270 79 S C -0.738 173.873 174.600 0.018 0.000 1.142 79 S CA -0.625 57.611 58.200 0.060 0.000 0.870 79 S CB 0.633 63.926 63.200 0.157 0.000 1.112 79 S HN 1.168 nan 8.310 nan 0.000 0.466 80 c N 3.014 121.508 118.600 -0.177 0.000 2.514 80 c HA 0.637 5.207 4.570 -0.000 0.000 0.392 80 c C -0.369 173.603 174.090 -0.196 0.000 1.294 80 c CA -0.225 55.964 56.329 -0.234 0.000 1.957 80 c CB -1.395 40.767 42.510 -0.580 0.000 2.541 80 c HN 0.823 nan 8.230 nan 0.000 0.569 81 Y N 1.451 121.784 120.300 0.055 0.000 2.386 81 Y HA 0.577 5.126 4.550 -0.000 0.000 0.334 81 Y C 0.013 176.201 175.900 0.481 0.000 1.002 81 Y CA -0.025 58.225 58.100 0.249 0.000 1.068 81 Y CB 1.679 40.251 38.460 0.187 0.000 1.203 81 Y HN 0.716 nan 8.280 nan 0.000 0.443 82 T N 5.148 119.915 114.554 0.356 0.000 2.883 82 T HA 0.692 5.041 4.350 -0.000 0.000 0.296 82 T C -1.951 172.913 174.700 0.274 0.000 1.117 82 T CA -0.396 61.918 62.100 0.358 0.000 1.006 82 T CB 0.880 69.853 68.868 0.174 0.000 1.191 82 T HN 0.748 nan 8.240 nan 0.000 0.508 83 W N 1.955 123.265 121.300 0.017 0.000 3.042 83 W HA 0.740 5.399 4.660 -0.001 0.000 0.342 83 W C -0.056 176.529 176.519 0.109 0.000 1.240 83 W CA -0.639 56.723 57.345 0.028 0.000 1.166 83 W CB 0.060 29.568 29.460 0.081 0.000 1.469 83 W HN 1.128 nan 8.180 nan 0.000 0.579 84 H N 0.705 119.850 119.070 0.124 0.000 1.452 84 H HA -0.348 4.208 4.556 -0.000 0.000 0.090 84 H C 0.818 176.102 175.328 -0.075 0.000 0.731 84 H CA 2.232 58.291 56.048 0.019 0.000 1.901 84 H CB -0.769 28.991 29.762 -0.002 0.000 2.257 84 H HN 0.809 nan 8.280 nan 0.000 0.961 85 N N 0.985 119.480 118.700 -0.342 0.000 2.336 85 N HA 0.049 4.788 4.740 -0.000 0.000 0.189 85 N C -0.097 175.274 175.510 -0.232 0.000 1.113 85 N CA 0.792 53.657 53.050 -0.308 0.000 0.858 85 N CB -0.063 38.206 38.487 -0.364 0.000 0.970 85 N HN 0.297 nan 8.380 nan 0.000 0.471 86 T N 1.430 115.842 114.554 -0.237 0.000 2.923 86 T HA -0.047 4.303 4.350 -0.000 0.000 0.304 86 T C 0.081 174.606 174.700 -0.293 0.000 1.044 86 T CA 0.571 62.512 62.100 -0.266 0.000 1.141 86 T CB 0.310 68.979 68.868 -0.332 0.000 1.023 86 T HN 0.198 nan 8.240 nan 0.000 0.533 87 K N 3.785 123.979 120.400 -0.344 0.000 2.483 87 K HA 0.452 4.772 4.320 -0.000 0.000 0.256 87 K C -1.282 174.951 176.600 -0.612 0.000 0.961 87 K CA -0.595 55.406 56.287 -0.477 0.000 0.873 87 K CB 0.859 33.054 32.500 -0.508 0.000 1.107 87 K HN 0.308 nan 8.250 nan 0.000 0.432 88 V N 7.111 126.672 119.914 -0.588 0.000 2.385 88 V HA 0.188 4.308 4.120 -0.000 0.000 0.269 88 V C 0.328 176.121 176.094 -0.502 0.000 1.043 88 V CA -0.256 61.737 62.300 -0.512 0.000 0.906 88 V CB 0.538 32.062 31.823 -0.498 0.000 0.995 88 V HN 0.799 nan 8.190 nan 0.000 0.467 89 Y N 2.211 122.424 120.300 -0.146 0.000 2.448 89 Y HA 0.195 4.745 4.550 -0.000 0.000 0.289 89 Y C 1.414 177.294 175.900 -0.034 0.000 1.114 89 Y CA 0.288 58.328 58.100 -0.099 0.000 1.235 89 Y CB 0.670 39.094 38.460 -0.060 0.000 1.045 89 Y HN 0.584 nan 8.280 nan 0.000 0.554 90 S N 0.521 116.303 115.700 0.136 0.000 2.584 90 S HA 0.505 4.975 4.470 -0.000 0.000 0.280 90 S C -1.439 173.280 174.600 0.198 0.000 1.162 90 S CA -0.671 57.632 58.200 0.172 0.000 0.951 90 S CB 0.901 64.188 63.200 0.146 0.000 1.108 90 S HN 0.193 nan 8.310 nan 0.000 0.464 91 M N 3.743 123.511 119.600 0.280 0.000 2.224 91 M HA 0.507 4.987 4.480 -0.000 0.000 0.281 91 M C -1.479 174.945 176.300 0.206 0.000 1.025 91 M CA -0.135 55.322 55.300 0.261 0.000 0.954 91 M CB 1.809 34.634 32.600 0.374 0.000 1.639 91 M HN 0.570 nan 8.290 nan 0.000 0.461 92 S N 4.986 120.779 115.700 0.155 0.000 2.537 92 S HA 0.717 5.187 4.470 -0.000 0.000 0.301 92 S C -0.695 173.984 174.600 0.133 0.000 1.092 92 S CA -0.645 57.634 58.200 0.133 0.000 1.048 92 S CB 1.492 64.757 63.200 0.109 0.000 1.053 92 S HN 0.668 nan 8.310 nan 0.000 0.501 93 I N 2.698 123.359 120.570 0.153 0.000 2.466 93 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 93 I C -0.252 176.007 176.117 0.236 0.000 1.033 93 I CA -0.334 61.077 61.300 0.184 0.000 1.123 93 I CB 1.499 39.618 38.000 0.199 0.000 1.237 93 I HN 0.546 nan 8.210 nan 0.000 0.460 94 S N 6.087 121.880 115.700 0.155 0.000 2.562 94 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 94 S C -0.761 173.934 174.600 0.158 0.000 1.281 94 S CA -0.693 57.552 58.200 0.075 0.000 1.045 94 S CB 1.142 64.332 63.200 -0.017 0.000 0.962 94 S HN 0.701 nan 8.310 nan 0.000 0.503 95 W N 0.920 122.275 121.300 0.091 0.000 3.032 95 W HA 0.813 5.473 4.660 -0.001 0.000 0.341 95 W C -1.792 174.763 176.519 0.059 0.000 1.202 95 W CA -1.218 56.163 57.345 0.060 0.000 1.132 95 W CB 0.919 30.431 29.460 0.087 0.000 1.465 95 W HN 0.632 nan 8.180 nan 0.000 0.576 96 I N 2.281 123.090 120.570 0.398 0.000 2.865 96 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 96 I C -0.915 175.398 176.117 0.326 0.000 1.140 96 I CA -0.660 60.803 61.300 0.272 0.000 1.021 96 I CB 2.538 40.589 38.000 0.084 0.000 1.233 96 I HN 0.515 nan 8.210 nan 0.000 0.427 97 S N 6.982 122.847 115.700 0.275 0.000 2.733 97 S HA 0.704 5.174 4.470 -0.000 0.000 0.294 97 S C -1.105 173.491 174.600 -0.007 0.000 1.149 97 S CA -0.609 57.639 58.200 0.080 0.000 1.034 97 S CB 0.967 64.221 63.200 0.090 0.000 1.015 97 S HN 0.447 nan 8.310 nan 0.000 0.486 98 I N 2.149 122.649 120.570 -0.117 0.000 2.740 98 I HA 0.650 4.819 4.170 -0.000 0.000 0.303 98 I C 1.511 177.517 176.117 -0.185 0.000 1.044 98 I CA -0.835 60.425 61.300 -0.067 0.000 1.064 98 I CB 1.466 39.448 38.000 -0.029 0.000 1.249 98 I HN 0.780 nan 8.210 nan 0.000 0.433 99 E N 3.943 124.122 120.200 -0.035 0.000 1.992 99 E HA -0.016 4.334 4.350 -0.000 0.000 0.202 99 E C 0.610 177.167 176.600 -0.072 0.000 1.007 99 E CA 1.694 58.075 56.400 -0.033 0.000 0.857 99 E CB -0.136 nan 29.700 nan 0.000 0.796 99 E HN 0.806 nan 8.360 nan 0.000 0.486 100 N N 0.000 118.685 118.700 -0.025 0.000 1.763 100 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 100 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 100 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 100 N HN 0.000 nan 8.380 nan 0.000 0.667