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 1vow_1_U DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.150 0.000 1.055 2 S CA 0.000 58.131 58.200 -0.114 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 H N -0.529 118.579 119.070 0.063 0.000 2.562 3 H HA 0.288 4.844 4.556 -0.000 0.000 0.267 3 H C -0.606 174.808 175.328 0.143 0.000 0.959 3 H CA 0.880 56.977 56.048 0.083 0.000 1.204 3 H CB 0.414 30.223 29.762 0.078 0.000 1.430 3 H HN 0.472 nan 8.280 nan 0.000 0.545 4 Y N 0.686 121.034 120.300 0.079 0.000 2.287 4 Y HA 0.321 4.871 4.550 -0.000 0.000 0.325 4 Y C -1.397 174.498 175.900 -0.009 0.000 1.139 4 Y CA -0.718 57.395 58.100 0.022 0.000 1.167 4 Y CB 1.121 39.587 38.460 0.011 0.000 1.158 4 Y HN -0.108 nan 8.280 nan 0.000 0.434 5 D N 6.091 126.229 120.400 -0.435 0.000 4.559 5 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 5 D C -0.705 175.425 176.300 -0.282 0.000 1.399 5 D CA 0.264 54.034 54.000 -0.383 0.000 0.822 5 D CB -0.180 40.522 40.800 -0.163 0.000 1.402 5 D HN 0.458 nan 8.370 nan 0.000 0.901 6 I N -0.430 119.937 120.570 -0.338 0.000 4.886 6 I HA 0.144 4.314 4.170 -0.000 0.000 0.312 6 I C 0.833 176.801 176.117 -0.248 0.000 1.161 6 I CA 0.084 61.262 61.300 -0.203 0.000 1.393 6 I CB -0.485 37.447 38.000 -0.113 0.000 1.647 6 I HN 0.101 nan 8.210 nan 0.000 0.496 7 L N 3.479 124.501 121.223 -0.336 0.000 2.578 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.279 7 L C 0.068 176.762 176.870 -0.293 0.000 1.227 7 L CA 1.030 55.680 54.840 -0.316 0.000 0.900 7 L CB 0.264 42.227 42.059 -0.161 0.000 1.144 7 L HN 0.428 nan 8.230 nan 0.000 0.496 8 Q N 5.075 124.737 119.800 -0.229 0.000 3.088 8 Q HA 0.475 4.815 4.340 -0.000 0.000 0.205 8 Q C -0.798 175.125 176.000 -0.129 0.000 0.782 8 Q CA 0.183 55.895 55.803 -0.152 0.000 0.897 8 Q CB 1.062 29.740 28.738 -0.101 0.000 1.495 8 Q HN 1.052 nan 8.270 nan 0.000 0.459 9 A N 2.836 125.548 122.820 -0.180 0.000 2.454 9 A HA -0.101 4.219 4.320 -0.000 0.000 0.685 9 A C -2.494 175.030 177.584 -0.100 0.000 0.152 9 A CA -0.001 51.888 52.037 -0.247 0.000 0.038 9 A CB -1.418 17.241 19.000 -0.568 0.000 3.970 9 A HN 0.556 nan 8.150 nan 0.000 0.548 10 P HA 0.508 nan 4.420 nan 0.000 0.330 10 P C 0.890 178.385 177.300 0.325 0.000 1.414 10 P CA 1.764 64.916 63.100 0.087 0.000 0.878 10 P CB 0.506 32.215 31.700 0.014 0.000 2.176 11 V N -2.001 118.110 119.914 0.328 0.000 3.236 11 V HA 0.120 4.240 4.120 -0.000 0.000 0.254 11 V C 0.187 176.494 176.094 0.356 0.000 1.761 11 V CA 0.221 62.829 62.300 0.513 0.000 1.017 11 V CB -0.779 31.275 31.823 0.386 0.000 0.911 11 V HN 0.483 nan 8.190 nan 0.000 0.374 12 I N 1.582 122.286 120.570 0.223 0.000 3.588 12 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 12 I C -0.412 175.798 176.117 0.155 0.000 0.989 12 I CA 1.289 62.685 61.300 0.160 0.000 2.745 12 I CB -1.588 36.478 38.000 0.109 0.000 1.196 12 I HN 0.335 nan 8.210 nan 0.000 0.343 13 S N 2.844 118.629 115.700 0.141 0.000 2.632 13 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 13 S C 0.474 175.136 174.600 0.104 0.000 1.115 13 S CA -0.037 58.232 58.200 0.115 0.000 0.889 13 S CB 2.210 65.475 63.200 0.109 0.000 1.116 13 S HN 0.745 nan 8.310 nan 0.000 0.486 14 E N 1.378 121.628 120.200 0.083 0.000 2.170 14 E HA 0.153 4.503 4.350 -0.000 0.000 0.191 14 E C 0.756 177.404 176.600 0.079 0.000 0.981 14 E CA 1.051 57.496 56.400 0.076 0.000 0.830 14 E CB 0.076 29.811 29.700 0.057 0.000 0.775 14 E HN 0.369 nan 8.360 nan 0.000 0.470 15 K N 0.547 120.988 120.400 0.068 0.000 2.994 15 K HA 0.411 4.731 4.320 -0.000 0.000 0.231 15 K C -1.432 175.209 176.600 0.068 0.000 1.174 15 K CA -0.088 56.232 56.287 0.056 0.000 1.221 15 K CB 0.077 32.599 32.500 0.037 0.000 1.166 15 K HN 0.143 nan 8.250 nan 0.000 0.453 16 A N 0.431 123.315 122.820 0.106 0.000 2.356 16 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 16 A C -0.958 176.755 177.584 0.215 0.000 1.075 16 A CA -0.594 51.528 52.037 0.141 0.000 0.746 16 A CB 0.254 19.355 19.000 0.169 0.000 1.221 16 A HN 0.409 nan 8.150 nan 0.000 0.443 17 Y N 1.442 121.776 120.300 0.056 0.000 3.234 17 Y HA -0.245 4.305 4.550 -0.000 0.000 0.207 17 Y C 1.135 177.055 175.900 0.034 0.000 1.316 17 Y CA 1.659 59.788 58.100 0.049 0.000 1.309 17 Y CB -1.362 37.138 38.460 0.066 0.000 1.408 17 Y HN 1.115 nan 8.280 nan 0.000 0.544 18 S N -2.495 113.228 115.700 0.038 0.000 2.323 18 S HA 0.472 4.942 4.470 -0.000 0.000 0.233 18 S C 0.979 175.571 174.600 -0.014 0.000 0.898 18 S CA 0.625 58.844 58.200 0.032 0.000 1.321 18 S CB -0.443 62.792 63.200 0.060 0.000 0.921 18 S HN 0.818 nan 8.310 nan 0.000 0.398 19 A N 0.616 123.425 122.820 -0.020 0.000 2.377 19 A HA 0.601 4.921 4.320 -0.000 0.000 0.209 19 A C 0.475 178.020 177.584 -0.066 0.000 1.359 19 A CA -0.074 51.942 52.037 -0.036 0.000 1.026 19 A CB 0.126 19.119 19.000 -0.010 0.000 1.224 19 A HN 0.404 nan 8.150 nan 0.000 0.528 20 M N 0.611 120.172 119.600 -0.066 0.000 3.106 20 M HA 0.302 4.782 4.480 -0.000 0.000 0.213 20 M C 0.670 176.805 176.300 -0.275 0.000 1.117 20 M CA 0.016 55.260 55.300 -0.094 0.000 0.900 20 M CB 1.002 33.625 32.600 0.038 0.000 1.339 20 M HN 0.309 nan 8.290 nan 0.000 0.542 21 E N 0.646 120.603 120.200 -0.405 0.000 2.367 21 E HA 0.128 4.478 4.350 -0.000 0.000 0.204 21 E C 1.617 177.951 176.600 -0.444 0.000 0.840 21 E CA 0.464 56.418 56.400 -0.744 0.000 1.051 21 E CB 0.551 29.866 29.700 -0.641 0.000 1.051 21 E HN 0.416 nan 8.360 nan 0.000 0.509 22 R N 0.015 120.350 120.500 -0.275 0.000 2.154 22 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 22 R C 1.669 177.851 176.300 -0.196 0.000 1.155 22 R CA 1.595 57.580 56.100 -0.192 0.000 0.979 22 R CB -0.097 30.114 30.300 -0.148 0.000 0.869 22 R HN 0.384 nan 8.270 nan 0.000 0.452 23 G N -0.810 107.830 108.800 -0.266 0.000 3.617 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G C -0.090 174.432 174.900 -0.630 0.000 0.967 23 G CA -0.041 44.854 45.100 -0.341 0.000 0.878 23 G HN 0.173 nan 8.290 nan 0.000 0.439 24 V N 2.084 121.733 119.914 -0.442 0.000 2.788 24 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 24 V C 0.585 176.434 176.094 -0.408 0.000 1.069 24 V CA 0.315 62.359 62.300 -0.426 0.000 1.173 24 V CB 0.251 31.943 31.823 -0.219 0.000 0.925 24 V HN 0.301 nan 8.190 nan 0.000 0.492 25 Y N 3.176 123.430 120.300 -0.077 0.000 3.203 25 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 25 Y C 1.336 177.196 175.900 -0.066 0.000 1.438 25 Y CA -0.296 57.792 58.100 -0.020 0.000 0.937 25 Y CB 0.782 39.257 38.460 0.025 0.000 1.296 25 Y HN 0.470 nan 8.280 nan 0.000 0.766 26 S N -1.555 114.257 115.700 0.188 0.000 2.702 26 S HA 0.245 4.715 4.470 -0.000 0.000 0.257 26 S C -0.316 174.433 174.600 0.247 0.000 0.981 26 S CA -0.609 57.661 58.200 0.116 0.000 1.414 26 S CB -0.013 63.274 63.200 0.145 0.000 1.239 26 S HN 0.579 nan 8.310 nan 0.000 0.676 27 F N 0.701 120.781 119.950 0.216 0.000 1.375 27 F HA -0.312 4.215 4.527 -0.000 0.000 0.067 27 F C 0.108 176.101 175.800 0.321 0.000 0.130 27 F CA 0.917 59.045 58.000 0.215 0.000 0.284 27 F CB -0.269 38.829 39.000 0.163 0.000 0.732 27 F HN 0.402 nan 8.300 nan 0.000 0.664 28 W N 1.732 123.167 121.300 0.224 0.000 1.478 28 W HA 0.395 5.055 4.660 -0.000 0.000 0.319 28 W C -0.683 175.856 176.519 0.034 0.000 1.008 28 W CA -0.082 57.320 57.345 0.095 0.000 0.954 28 W CB -0.418 29.074 29.460 0.052 0.000 0.957 28 W HN 0.535 nan 8.180 nan 0.000 0.334 29 V N 0.950 120.992 119.914 0.213 0.000 4.224 29 V HA 0.665 4.785 4.120 -0.000 0.000 0.263 29 V C 0.671 176.819 176.094 0.090 0.000 0.901 29 V CA 0.677 63.049 62.300 0.119 0.000 0.760 29 V CB -0.099 31.789 31.823 0.107 0.000 1.135 29 V HN 0.333 nan 8.190 nan 0.000 0.360 30 S N -1.977 113.751 115.700 0.047 0.000 2.677 30 S HA 0.607 5.077 4.470 -0.000 0.000 0.304 30 S C -2.054 172.556 174.600 0.017 0.000 1.108 30 S CA -1.214 57.004 58.200 0.030 0.000 0.944 30 S CB 1.116 64.322 63.200 0.009 0.000 1.127 30 S HN 0.515 nan 8.310 nan 0.000 0.511 31 P HA -0.064 nan 4.420 nan 0.000 0.222 31 P C -0.450 176.852 177.300 0.003 0.000 1.142 31 P CA 1.041 64.142 63.100 0.002 0.000 0.788 31 P CB -0.113 31.587 31.700 0.002 0.000 0.767 32 K N 0.147 120.550 120.400 0.005 0.000 2.278 32 K HA 0.349 4.669 4.320 -0.000 0.000 0.289 32 K C 0.962 177.569 176.600 0.012 0.000 1.080 32 K CA -0.443 55.847 56.287 0.005 0.000 0.934 32 K CB 0.455 32.956 32.500 0.001 0.000 1.093 32 K HN 0.014 nan 8.250 nan 0.000 0.459 33 A N 3.483 126.310 122.820 0.011 0.000 3.447 33 A HA 0.111 4.431 4.320 -0.000 0.000 0.142 33 A C 0.914 178.510 177.584 0.021 0.000 1.271 33 A CA 0.931 52.978 52.037 0.016 0.000 1.067 33 A CB -0.732 18.274 19.000 0.010 0.000 1.324 33 A HN 0.980 nan 8.150 nan 0.000 0.654 34 T N -2.788 111.777 114.554 0.018 0.000 0.560 34 T HA -0.258 4.092 4.350 -0.000 0.000 0.774 34 T C -0.241 174.477 174.700 0.030 0.000 0.992 34 T CA 1.743 63.855 62.100 0.020 0.000 4.074 34 T CB -1.516 67.362 68.868 0.016 0.000 2.302 34 T HN 2.060 nan 8.240 nan 0.000 0.398 35 K N -0.807 119.612 120.400 0.032 0.000 2.530 35 K HA 0.571 4.891 4.320 -0.000 0.000 0.338 35 K C -0.960 175.663 176.600 0.040 0.000 1.340 35 K CA -0.587 55.727 56.287 0.045 0.000 1.096 35 K CB 0.718 33.248 32.500 0.051 0.000 1.398 35 K HN 0.854 nan 8.250 nan 0.000 0.503 36 T N 1.225 115.802 114.554 0.038 0.000 4.645 36 T HA 0.138 4.488 4.350 -0.000 0.000 0.311 36 T C -0.135 174.582 174.700 0.029 0.000 0.904 36 T CA -0.409 61.711 62.100 0.033 0.000 0.907 36 T CB -0.013 68.868 68.868 0.022 0.000 0.959 36 T HN 0.622 nan 8.240 nan 0.000 0.417 37 E N 0.414 120.637 120.200 0.038 0.000 2.932 37 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 37 E C 0.158 176.786 176.600 0.045 0.000 1.151 37 E CA -0.295 56.121 56.400 0.027 0.000 1.978 37 E CB 0.061 29.765 29.700 0.006 0.000 2.499 37 E HN 0.297 nan 8.360 nan 0.000 1.028 38 I N 3.156 123.762 120.570 0.060 0.000 2.755 38 I HA 0.000 4.170 4.170 -0.000 0.000 0.303 38 I C 0.659 176.876 176.117 0.166 0.000 1.168 38 I CA 1.353 62.710 61.300 0.095 0.000 1.588 38 I CB -0.588 37.493 38.000 0.135 0.000 1.509 38 I HN 0.313 nan 8.210 nan 0.000 0.734 39 K N 3.312 123.801 120.400 0.148 0.000 2.906 39 K HA -0.084 4.236 4.320 -0.000 0.000 0.253 39 K C 0.921 177.618 176.600 0.161 0.000 2.741 39 K CA 0.056 56.458 56.287 0.191 0.000 1.527 39 K CB -0.569 32.023 32.500 0.154 0.000 2.983 39 K HN 0.278 nan 8.250 nan 0.000 0.405 40 D N 1.528 122.010 120.400 0.137 0.000 2.384 40 D HA 0.064 4.704 4.640 -0.000 0.000 0.222 40 D C 1.237 177.637 176.300 0.167 0.000 0.976 40 D CA 1.057 55.149 54.000 0.153 0.000 0.915 40 D CB 0.270 41.173 40.800 0.173 0.000 0.896 40 D HN 0.425 nan 8.370 nan 0.000 0.523 41 A N -0.060 122.839 122.820 0.132 0.000 1.872 41 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 41 A C 1.436 179.130 177.584 0.184 0.000 1.187 41 A CA 0.598 52.715 52.037 0.133 0.000 0.614 41 A CB -0.235 18.760 19.000 -0.008 0.000 0.826 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 I N 0.585 121.234 120.570 0.131 0.000 3.184 42 I HA 0.168 4.338 4.170 -0.000 0.000 0.311 42 I C -0.329 175.901 176.117 0.189 0.000 1.243 42 I CA 0.510 61.904 61.300 0.156 0.000 1.393 42 I CB 0.003 38.109 38.000 0.176 0.000 1.471 42 I HN 0.140 nan 8.210 nan 0.000 0.540 43 Q N 2.495 122.392 119.800 0.161 0.000 3.550 43 Q HA 0.467 4.807 4.340 -0.000 0.000 0.206 43 Q C -0.724 175.328 176.000 0.088 0.000 0.891 43 Q CA -0.153 55.728 55.803 0.130 0.000 0.737 43 Q CB 1.980 30.791 28.738 0.122 0.000 1.417 43 Q HN 0.440 nan 8.270 nan 0.000 0.460 44 Q N -0.102 119.751 119.800 0.089 0.000 2.765 44 Q HA 0.575 4.915 4.340 -0.000 0.000 0.343 44 Q C -1.461 174.578 176.000 0.066 0.000 0.744 44 Q CA -0.211 55.617 55.803 0.042 0.000 0.882 44 Q CB 0.691 29.430 28.738 0.002 0.000 1.276 44 Q HN 0.444 nan 8.270 nan 0.000 0.508 45 A N 1.192 124.031 122.820 0.032 0.000 2.898 45 A HA 0.393 4.713 4.320 -0.000 0.000 0.288 45 A C -0.395 177.285 177.584 0.159 0.000 1.771 45 A CA 0.827 52.897 52.037 0.055 0.000 1.383 45 A CB -1.299 17.707 19.000 0.011 0.000 1.028 45 A HN 0.548 nan 8.150 nan 0.000 0.595 46 F N 0.363 120.293 119.950 -0.034 0.000 3.250 46 F HA 0.285 4.812 4.527 -0.000 0.000 0.380 46 F C 1.178 176.977 175.800 -0.002 0.000 1.184 46 F CA 0.431 58.415 58.000 -0.028 0.000 0.890 46 F CB -0.255 38.722 39.000 -0.038 0.000 1.634 46 F HN 0.860 nan 8.300 nan 0.000 0.499 47 G N 2.448 111.251 108.800 0.005 0.000 2.258 47 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.274 47 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.274 47 G C -0.351 174.504 174.900 -0.074 0.000 1.021 47 G CA 0.635 45.701 45.100 -0.057 0.000 0.798 47 G HN 0.609 nan 8.290 nan 0.000 0.507 48 V N -0.201 119.709 119.914 -0.006 0.000 2.540 48 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 48 V C 0.379 176.557 176.094 0.140 0.000 1.035 48 V CA -0.978 61.357 62.300 0.058 0.000 0.873 48 V CB 1.810 33.688 31.823 0.092 0.000 0.992 48 V HN 0.401 nan 8.190 nan 0.000 0.428 49 R N 2.627 123.208 120.500 0.137 0.000 2.562 49 R HA 0.835 5.175 4.340 -0.000 0.000 0.298 49 R C -1.062 175.345 176.300 0.178 0.000 0.961 49 R CA -0.744 55.441 56.100 0.141 0.000 0.881 49 R CB 2.370 32.724 30.300 0.091 0.000 1.159 49 R HN 0.658 nan 8.270 nan 0.000 0.450 50 V N 0.240 120.271 119.914 0.195 0.000 2.735 50 V HA 0.853 4.973 4.120 -0.000 0.000 0.310 50 V C -0.585 175.599 176.094 0.149 0.000 1.061 50 V CA -0.876 61.553 62.300 0.215 0.000 0.913 50 V CB 1.723 33.765 31.823 0.364 0.000 1.005 50 V HN 0.757 nan 8.190 nan 0.000 0.428 51 I N 2.258 122.889 120.570 0.101 0.000 2.842 51 I HA 0.789 4.959 4.170 -0.000 0.000 0.296 51 I C 0.301 176.433 176.117 0.025 0.000 1.538 51 I CA 1.061 62.401 61.300 0.067 0.000 0.994 51 I CB 2.118 40.149 38.000 0.051 0.000 1.372 51 I HN 1.737 nan 8.210 nan 0.000 0.478 52 G N 4.967 113.778 108.800 0.018 0.000 2.165 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G C 0.096 174.982 174.900 -0.024 0.000 1.035 52 G CA 0.056 45.151 45.100 -0.009 0.000 0.744 52 G HN 1.014 nan 8.290 nan 0.000 0.501 53 I N 0.295 120.866 120.570 0.002 0.000 3.205 53 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 53 I C 1.319 177.427 176.117 -0.016 0.000 1.266 53 I CA 1.767 63.064 61.300 -0.005 0.000 1.378 53 I CB 0.972 39.017 38.000 0.076 0.000 1.347 53 I HN 0.137 nan 8.210 nan 0.000 0.603 54 S N 1.515 117.201 115.700 -0.024 0.000 3.148 54 S HA 0.163 4.633 4.470 -0.000 0.000 0.246 54 S C -0.097 174.508 174.600 0.008 0.000 1.041 54 S CA 0.599 58.790 58.200 -0.016 0.000 0.813 54 S CB -0.141 63.035 63.200 -0.040 0.000 0.813 54 S HN 1.173 nan 8.310 nan 0.000 0.546 55 T N 0.484 115.052 114.554 0.023 0.000 0.547 55 T HA -0.221 4.129 4.350 -0.000 0.000 0.773 55 T C -0.246 174.458 174.700 0.008 0.000 0.992 55 T CA 0.981 63.100 62.100 0.032 0.000 4.073 55 T CB -1.264 67.628 68.868 0.040 0.000 2.301 55 T HN 0.408 nan 8.240 nan 0.000 0.397 56 M N 3.172 122.771 119.600 -0.001 0.000 2.630 56 M HA 0.434 4.914 4.480 -0.000 0.000 0.221 56 M C 1.057 177.343 176.300 -0.023 0.000 2.115 56 M CA 0.260 55.551 55.300 -0.014 0.000 1.630 56 M CB 0.691 33.278 32.600 -0.022 0.000 1.514 56 M HN 1.018 nan 8.290 nan 0.000 0.782 57 N N -1.797 116.880 118.700 -0.039 0.000 2.691 57 N HA 0.246 4.986 4.740 -0.000 0.000 0.263 57 N C -1.089 174.378 175.510 -0.072 0.000 1.559 57 N CA -0.493 52.528 53.050 -0.047 0.000 1.479 57 N CB 1.987 40.454 38.487 -0.033 0.000 1.936 57 N HN 0.298 nan 8.380 nan 0.000 1.158 58 V N 2.120 121.998 119.914 -0.060 0.000 3.346 58 V HA -0.108 4.012 4.120 -0.000 0.000 0.477 58 V C -2.174 173.880 176.094 -0.067 0.000 0.682 58 V CA 0.007 62.267 62.300 -0.067 0.000 2.016 58 V CB -0.844 30.922 31.823 -0.095 0.000 2.468 58 V HN 0.662 nan 8.190 nan 0.000 0.500 59 P HA 0.421 nan 4.420 nan 0.000 0.331 59 P C 0.826 178.106 177.300 -0.033 0.000 1.426 59 P CA 1.431 64.511 63.100 -0.034 0.000 0.880 59 P CB 0.980 32.669 31.700 -0.019 0.000 2.175 60 G N -2.105 106.687 108.800 -0.014 0.000 2.509 60 G HA2 0.184 4.144 3.960 -0.000 0.000 0.168 60 G HA3 0.184 4.144 3.960 -0.000 0.000 0.168 60 G C -0.351 174.553 174.900 0.007 0.000 1.415 60 G CA 0.083 45.180 45.100 -0.006 0.000 0.686 60 G HN 0.602 nan 8.290 nan 0.000 0.677 61 K N 0.017 120.428 120.400 0.017 0.000 6.320 61 K HA -0.135 4.185 4.320 -0.000 0.000 0.744 61 K C -0.977 175.641 176.600 0.030 0.000 1.766 61 K CA 0.192 56.496 56.287 0.029 0.000 1.669 61 K CB -0.397 32.118 32.500 0.026 0.000 2.014 61 K HN 0.373 nan 8.250 nan 0.000 0.322 62 R N 2.875 123.399 120.500 0.039 0.000 2.886 62 R HA 0.138 4.478 4.340 -0.000 0.000 0.306 62 R C -0.466 175.855 176.300 0.035 0.000 1.300 62 R CA -0.631 55.487 56.100 0.031 0.000 1.441 62 R CB 0.866 31.183 30.300 0.030 0.000 1.328 62 R HN 0.186 nan 8.270 nan 0.000 0.629 63 K N 1.786 122.204 120.400 0.029 0.000 2.110 63 K HA 0.142 4.462 4.320 -0.000 0.000 0.260 63 K C 0.117 176.681 176.600 -0.060 0.000 1.126 63 K CA 0.294 56.577 56.287 -0.006 0.000 1.005 63 K CB 0.154 32.633 32.500 -0.036 0.000 1.336 63 K HN 0.347 nan 8.250 nan 0.000 0.369 64 R N 1.379 121.854 120.500 -0.041 0.000 2.098 64 R HA 0.129 4.469 4.340 -0.000 0.000 0.203 64 R C 0.448 176.712 176.300 -0.060 0.000 1.166 64 R CA 0.120 56.194 56.100 -0.044 0.000 1.090 64 R CB 0.190 30.481 30.300 -0.016 0.000 0.992 64 R HN 0.239 nan 8.270 nan 0.000 0.477 65 V N 0.759 120.647 119.914 -0.044 0.000 3.139 65 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 65 V C 1.855 177.898 176.094 -0.085 0.000 1.095 65 V CA 0.755 63.029 62.300 -0.043 0.000 1.160 65 V CB 1.024 32.840 31.823 -0.012 0.000 1.003 65 V HN 0.611 nan 8.190 nan 0.000 0.489 66 G N 2.570 111.330 108.800 -0.067 0.000 2.469 66 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 66 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 66 G C 1.486 176.322 174.900 -0.105 0.000 1.150 66 G CA 1.038 46.087 45.100 -0.085 0.000 0.763 66 G HN 0.759 nan 8.290 nan 0.000 0.561 67 R N -1.278 119.197 120.500 -0.043 0.000 2.190 67 R HA 0.280 4.620 4.340 -0.000 0.000 0.209 67 R C 1.233 177.545 176.300 0.020 0.000 1.100 67 R CA 1.415 57.531 56.100 0.026 0.000 0.887 67 R CB -0.327 30.017 30.300 0.072 0.000 0.767 67 R HN 0.315 nan 8.270 nan 0.000 0.466 68 F N -2.244 117.707 119.950 0.002 0.000 3.227 68 F HA 0.237 4.764 4.527 -0.000 0.000 0.400 68 F C -0.708 175.093 175.800 0.002 0.000 1.114 68 F CA -0.523 57.478 58.000 0.002 0.000 0.849 68 F CB 0.681 39.681 39.000 0.001 0.000 1.654 68 F HN -0.091 nan 8.300 nan 0.000 0.501 69 I N 2.553 123.227 120.570 0.174 0.000 2.691 69 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 69 I C 0.716 176.880 176.117 0.078 0.000 1.143 69 I CA 0.874 62.238 61.300 0.106 0.000 1.364 69 I CB -1.102 36.938 38.000 0.066 0.000 1.435 69 I HN 0.346 nan 8.210 nan 0.000 0.551 70 G N 5.027 113.878 108.800 0.085 0.000 2.249 70 G HA2 0.322 4.282 3.960 -0.000 0.000 0.252 70 G HA3 0.322 4.282 3.960 -0.000 0.000 0.252 70 G C -1.270 173.673 174.900 0.072 0.000 1.697 70 G CA -0.633 44.503 45.100 0.060 0.000 0.916 70 G HN 0.470 nan 8.290 nan 0.000 0.725 71 Q N -0.469 119.363 119.800 0.053 0.000 2.776 71 Q HA 0.628 4.968 4.340 -0.000 0.000 0.347 71 Q C 0.685 176.706 176.000 0.036 0.000 0.749 71 Q CA -0.819 55.015 55.803 0.052 0.000 0.866 71 Q CB 0.662 29.434 28.738 0.057 0.000 1.270 71 Q HN 0.721 nan 8.270 nan 0.000 0.512 72 R N 0.556 121.074 120.500 0.031 0.000 2.718 72 R HA -0.197 4.143 4.340 -0.000 0.000 0.292 72 R C 0.061 176.371 176.300 0.018 0.000 0.959 72 R CA 1.649 57.761 56.100 0.020 0.000 1.117 72 R CB -0.389 29.920 30.300 0.015 0.000 1.001 72 R HN 0.928 nan 8.270 nan 0.000 0.451 73 N N -1.610 117.096 118.700 0.010 0.000 1.844 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.232 73 N C -0.677 174.831 175.510 -0.002 0.000 1.452 73 N CA 0.521 53.577 53.050 0.011 0.000 0.701 73 N CB 0.471 38.970 38.487 0.019 0.000 1.038 73 N HN 0.414 nan 8.380 nan 0.000 0.573 74 D N 0.717 121.110 120.400 -0.011 0.000 4.334 74 D HA -0.291 4.349 4.640 -0.000 0.000 0.183 74 D C 0.021 176.291 176.300 -0.050 0.000 0.667 74 D CA 2.339 56.324 54.000 -0.025 0.000 1.106 74 D CB -0.495 40.295 40.800 -0.017 0.000 0.544 74 D HN 0.482 nan 8.370 nan 0.000 0.458 75 R N -0.793 119.676 120.500 -0.051 0.000 3.286 75 R HA -0.104 4.236 4.340 -0.000 0.000 0.524 75 R C -0.093 176.126 176.300 -0.135 0.000 0.855 75 R CA 1.447 57.491 56.100 -0.094 0.000 1.580 75 R CB -0.152 30.069 30.300 -0.132 0.000 2.083 75 R HN 0.386 nan 8.270 nan 0.000 0.541 76 K N 1.599 121.896 120.400 -0.173 0.000 1.884 76 K HA 0.689 5.009 4.320 -0.000 0.000 0.250 76 K C -0.719 175.741 176.600 -0.233 0.000 1.009 76 K CA -0.352 55.842 56.287 -0.155 0.000 0.925 76 K CB 0.945 33.407 32.500 -0.064 0.000 1.839 76 K HN 0.751 nan 8.250 nan 0.000 0.735 77 K N -1.410 118.931 120.400 -0.098 0.000 2.870 77 K HA 0.605 4.925 4.320 -0.000 0.000 0.290 77 K C -1.814 174.833 176.600 0.079 0.000 1.070 77 K CA -0.971 55.306 56.287 -0.017 0.000 0.843 77 K CB 0.981 33.433 32.500 -0.081 0.000 1.475 77 K HN 0.461 nan 8.250 nan 0.000 0.359 78 A N 2.399 125.329 122.820 0.183 0.000 2.745 78 A HA 0.416 4.736 4.320 -0.000 0.000 0.301 78 A C 0.761 178.320 177.584 -0.041 0.000 1.188 78 A CA -0.835 51.288 52.037 0.144 0.000 0.746 78 A CB 0.051 19.252 19.000 0.335 0.000 1.207 78 A HN 0.644 nan 8.150 nan 0.000 0.432 79 I N 1.356 121.888 120.570 -0.062 0.000 2.151 79 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 79 I C 1.653 177.631 176.117 -0.232 0.000 1.080 79 I CA 2.158 63.389 61.300 -0.114 0.000 1.339 79 I CB -1.773 36.190 38.000 -0.063 0.000 1.039 79 I HN 0.644 nan 8.210 nan 0.000 0.409 80 V N -0.623 119.157 119.914 -0.223 0.000 0.691 80 V HA -0.415 3.705 4.120 -0.000 0.000 0.092 80 V C 1.213 177.213 176.094 -0.156 0.000 0.771 80 V CA 1.940 64.111 62.300 -0.216 0.000 3.097 80 V CB -1.200 30.410 31.823 -0.355 0.000 0.183 80 V HN 0.473 nan 8.190 nan 0.000 0.070 81 R N -1.613 118.788 120.500 -0.166 0.000 4.335 81 R HA 0.497 4.837 4.340 -0.000 0.000 0.050 81 R C -0.144 176.053 176.300 -0.172 0.000 0.766 81 R CA 0.457 56.468 56.100 -0.147 0.000 2.101 81 R CB -0.095 30.149 30.300 -0.093 0.000 1.383 81 R HN 1.669 nan 8.270 nan 0.000 0.441 82 L N 0.844 121.988 121.223 -0.130 0.000 2.975 82 L HA -0.138 4.202 4.340 -0.000 0.000 0.550 82 L C -0.614 176.194 176.870 -0.103 0.000 1.001 82 L CA 0.237 55.006 54.840 -0.119 0.000 1.291 82 L CB -0.234 41.699 42.059 -0.210 0.000 1.434 82 L HN 0.502 nan 8.230 nan 0.000 0.696 83 A N 4.421 127.203 122.820 -0.063 0.000 2.450 83 A HA 0.467 4.787 4.320 -0.000 0.000 0.281 83 A C 0.148 177.705 177.584 -0.045 0.000 1.372 83 A CA 0.184 52.189 52.037 -0.052 0.000 0.886 83 A CB 0.410 19.389 19.000 -0.034 0.000 1.462 83 A HN 0.807 nan 8.150 nan 0.000 0.514 84 E N -0.980 119.198 120.200 -0.035 0.000 2.328 84 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 84 E C 0.684 177.273 176.600 -0.017 0.000 1.057 84 E CA 0.775 57.158 56.400 -0.027 0.000 0.916 84 E CB -0.105 29.581 29.700 -0.023 0.000 0.993 84 E HN 0.936 nan 8.360 nan 0.000 0.446 85 G N 3.880 112.673 108.800 -0.013 0.000 3.743 85 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G C -0.281 174.621 174.900 0.004 0.000 0.914 85 G CA -0.427 44.671 45.100 -0.003 0.000 0.851 85 G HN 0.481 nan 8.290 nan 0.000 0.573 86 Q N 0.822 120.624 119.800 0.004 0.000 3.147 86 Q HA 0.586 4.926 4.340 -0.000 0.000 0.224 86 Q C 0.524 176.538 176.000 0.024 0.000 0.901 86 Q CA 0.240 56.055 55.803 0.019 0.000 0.729 86 Q CB 1.527 30.291 28.738 0.043 0.000 1.363 86 Q HN 0.159 nan 8.270 nan 0.000 0.467 87 S N 1.734 117.448 115.700 0.023 0.000 2.317 87 S HA 0.241 4.711 4.470 -0.000 0.000 0.212 87 S C 1.033 175.684 174.600 0.084 0.000 1.030 87 S CA 1.602 59.824 58.200 0.037 0.000 0.970 87 S CB 0.205 63.420 63.200 0.026 0.000 0.928 87 S HN 0.721 nan 8.310 nan 0.000 0.451 88 I N -1.601 119.010 120.570 0.069 0.000 3.527 88 I HA 0.196 4.366 4.170 -0.000 0.000 0.264 88 I C -0.390 175.740 176.117 0.023 0.000 1.042 88 I CA 0.764 62.114 61.300 0.084 0.000 1.433 88 I CB -0.519 37.560 38.000 0.131 0.000 2.059 88 I HN 0.355 nan 8.210 nan 0.000 0.354 89 E N 2.150 122.360 120.200 0.017 0.000 2.403 89 E HA -0.221 4.129 4.350 -0.000 0.000 0.241 89 E C 0.165 176.755 176.600 -0.016 0.000 1.201 89 E CA 0.588 56.985 56.400 -0.005 0.000 0.721 89 E CB -1.195 28.492 29.700 -0.023 0.000 1.245 89 E HN 1.357 nan 8.360 nan 0.000 0.392 90 A N -1.499 121.318 122.820 -0.005 0.000 2.435 90 A HA -0.070 4.250 4.320 -0.000 0.000 0.686 90 A C 0.078 177.646 177.584 -0.026 0.000 0.139 90 A CA 0.871 52.898 52.037 -0.015 0.000 0.032 90 A CB -0.594 18.397 19.000 -0.014 0.000 3.974 90 A HN 0.717 nan 8.150 nan 0.000 0.548 91 L N 0.091 121.304 121.223 -0.016 0.000 2.624 91 L HA 0.734 5.074 4.340 -0.000 0.000 0.165 91 L C 0.520 177.406 176.870 0.027 0.000 1.554 91 L CA 1.139 55.982 54.840 0.005 0.000 1.041 91 L CB -0.162 41.897 42.059 0.001 0.000 1.806 91 L HN 2.510 nan 8.230 nan 0.000 0.491 92 A N 0.089 122.927 122.820 0.029 0.000 3.124 92 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 92 A C -0.300 177.278 177.584 -0.011 0.000 1.199 92 A CA 0.414 52.458 52.037 0.012 0.000 0.845 92 A CB 0.054 19.074 19.000 0.034 0.000 1.381 92 A HN 0.998 nan 8.150 nan 0.000 0.537 93 G N 0.959 109.725 108.800 -0.058 0.000 2.802 93 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 93 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 93 G C -0.485 174.278 174.900 -0.228 0.000 3.313 93 G CA 0.551 45.592 45.100 -0.099 0.000 0.606 93 G HN 1.321 nan 8.290 nan 0.000 0.377 94 Q N 0.000 119.697 119.800 -0.172 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.687 55.803 -0.193 0.000 1.022 94 Q CB 0.000 28.559 28.738 -0.299 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481