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 1voy_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 -0.151 0.000 1.055 2 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 H N -0.527 118.581 119.070 0.063 0.000 2.562 3 H HA 0.288 4.844 4.556 0.000 0.000 0.267 3 H C -0.605 174.809 175.328 0.143 0.000 0.959 3 H CA 0.882 56.980 56.048 0.083 0.000 1.204 3 H CB 0.411 30.219 29.762 0.078 0.000 1.430 3 H HN 0.471 nan 8.280 nan 0.000 0.545 4 Y N 0.689 121.036 120.300 0.079 0.000 2.287 4 Y HA 0.321 4.871 4.550 0.000 0.000 0.325 4 Y C -1.394 174.501 175.900 -0.009 0.000 1.139 4 Y CA -0.719 57.394 58.100 0.022 0.000 1.167 4 Y CB 1.116 39.582 38.460 0.011 0.000 1.158 4 Y HN -0.108 nan 8.280 nan 0.000 0.434 5 D N 6.083 126.222 120.400 -0.434 0.000 4.559 5 D HA 0.144 4.784 4.640 0.000 0.000 0.212 5 D C -0.701 175.430 176.300 -0.282 0.000 1.399 5 D CA 0.264 54.035 54.000 -0.382 0.000 0.822 5 D CB -0.178 40.524 40.800 -0.163 0.000 1.402 5 D HN 0.458 nan 8.370 nan 0.000 0.901 6 I N -0.431 119.936 120.570 -0.337 0.000 4.886 6 I HA 0.145 4.315 4.170 0.000 0.000 0.312 6 I C 0.835 176.803 176.117 -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 0.099 nan 8.210 nan 0.000 0.496 7 L N 3.473 124.495 121.223 -0.336 0.000 2.578 7 L HA 0.003 4.343 4.340 0.000 0.000 0.279 7 L C 0.066 176.760 176.870 -0.294 0.000 1.227 7 L CA 1.026 55.676 54.840 -0.317 0.000 0.900 7 L CB 0.268 42.231 42.059 -0.161 0.000 1.144 7 L HN 0.428 nan 8.230 nan 0.000 0.496 8 Q N 5.072 124.735 119.800 -0.229 0.000 3.088 8 Q HA 0.474 4.814 4.340 0.000 0.000 0.205 8 Q C -0.799 175.124 176.000 -0.128 0.000 0.782 8 Q CA 0.182 55.894 55.803 -0.152 0.000 0.897 8 Q CB 1.063 29.741 28.738 -0.102 0.000 1.495 8 Q HN 1.053 nan 8.270 nan 0.000 0.459 9 A N 2.847 125.560 122.820 -0.180 0.000 2.454 9 A HA -0.102 4.218 4.320 0.000 0.000 0.685 9 A C -2.491 175.033 177.584 -0.100 0.000 0.152 9 A CA 0.002 51.891 52.037 -0.247 0.000 0.038 9 A CB -1.417 17.242 19.000 -0.568 0.000 3.970 9 A HN 0.556 nan 8.150 nan 0.000 0.548 10 P HA 0.507 nan 4.420 nan 0.000 0.330 10 P C 0.892 178.387 177.300 0.325 0.000 1.414 10 P CA 1.769 64.921 63.100 0.087 0.000 0.878 10 P CB 0.504 32.212 31.700 0.014 0.000 2.176 11 V N -1.999 118.111 119.914 0.327 0.000 3.236 11 V HA 0.120 4.240 4.120 0.000 0.000 0.254 11 V C 0.186 176.493 176.094 0.356 0.000 1.761 11 V CA 0.223 62.831 62.300 0.512 0.000 1.017 11 V CB -0.777 31.277 31.823 0.385 0.000 0.911 11 V HN 0.483 nan 8.190 nan 0.000 0.374 12 I N 1.586 122.289 120.570 0.223 0.000 3.588 12 I HA -0.142 4.028 4.170 0.000 0.000 0.126 12 I C -0.413 175.797 176.117 0.155 0.000 0.989 12 I CA 1.289 62.685 61.300 0.160 0.000 2.745 12 I CB -1.585 36.480 38.000 0.109 0.000 1.196 12 I HN 0.335 nan 8.210 nan 0.000 0.343 13 S N 2.848 118.633 115.700 0.141 0.000 2.632 13 S HA 0.564 5.034 4.470 0.000 0.000 0.289 13 S C 0.473 175.135 174.600 0.104 0.000 1.115 13 S CA -0.036 58.233 58.200 0.115 0.000 0.889 13 S CB 2.209 65.474 63.200 0.109 0.000 1.116 13 S HN 0.746 nan 8.310 nan 0.000 0.486 14 E N 1.371 121.621 120.200 0.083 0.000 2.170 14 E HA 0.155 4.505 4.350 0.000 0.000 0.191 14 E C 0.754 177.401 176.600 0.079 0.000 0.981 14 E CA 1.046 57.492 56.400 0.076 0.000 0.830 14 E CB 0.077 29.811 29.700 0.057 0.000 0.775 14 E HN 0.368 nan 8.360 nan 0.000 0.470 15 K N 0.553 120.994 120.400 0.068 0.000 2.994 15 K HA 0.412 4.732 4.320 0.000 0.000 0.231 15 K C -1.435 175.206 176.600 0.068 0.000 1.174 15 K CA -0.090 56.231 56.287 0.056 0.000 1.221 15 K CB 0.078 32.601 32.500 0.037 0.000 1.166 15 K HN 0.143 nan 8.250 nan 0.000 0.453 16 A N 0.440 123.323 122.820 0.106 0.000 2.356 16 A HA 0.507 4.827 4.320 0.000 0.000 0.310 16 A C -0.963 176.750 177.584 0.215 0.000 1.075 16 A CA -0.594 51.528 52.037 0.141 0.000 0.746 16 A CB 0.257 19.359 19.000 0.169 0.000 1.221 16 A HN 0.409 nan 8.150 nan 0.000 0.443 17 Y N 1.439 121.773 120.300 0.056 0.000 3.234 17 Y HA -0.244 4.306 4.550 0.000 0.000 0.207 17 Y C 1.133 177.054 175.900 0.034 0.000 1.316 17 Y CA 1.658 59.787 58.100 0.049 0.000 1.309 17 Y CB -1.365 37.134 38.460 0.066 0.000 1.408 17 Y HN 1.118 nan 8.280 nan 0.000 0.544 18 S N -2.491 113.231 115.700 0.038 0.000 2.323 18 S HA 0.473 4.943 4.470 0.000 0.000 0.233 18 S C 0.981 175.573 174.600 -0.014 0.000 0.898 18 S CA 0.627 58.846 58.200 0.032 0.000 1.321 18 S CB -0.442 62.794 63.200 0.060 0.000 0.921 18 S HN 0.818 nan 8.310 nan 0.000 0.398 19 A N 0.616 123.424 122.820 -0.020 0.000 2.377 19 A HA 0.601 4.921 4.320 0.000 0.000 0.209 19 A C 0.479 178.023 177.584 -0.066 0.000 1.359 19 A CA -0.074 51.941 52.037 -0.036 0.000 1.026 19 A CB 0.124 19.117 19.000 -0.011 0.000 1.224 19 A HN 0.405 nan 8.150 nan 0.000 0.528 20 M N 0.608 120.168 119.600 -0.067 0.000 3.106 20 M HA 0.301 4.781 4.480 0.000 0.000 0.213 20 M C 0.673 176.808 176.300 -0.276 0.000 1.117 20 M CA 0.018 55.261 55.300 -0.094 0.000 0.900 20 M CB 0.997 33.619 32.600 0.037 0.000 1.339 20 M HN 0.309 nan 8.290 nan 0.000 0.542 21 E N 0.639 120.596 120.200 -0.406 0.000 2.367 21 E HA 0.128 4.478 4.350 0.000 0.000 0.204 21 E C 1.617 177.950 176.600 -0.445 0.000 0.840 21 E CA 0.462 56.416 56.400 -0.744 0.000 1.051 21 E CB 0.552 29.868 29.700 -0.639 0.000 1.051 21 E HN 0.415 nan 8.360 nan 0.000 0.509 22 R N 0.013 120.348 120.500 -0.276 0.000 2.139 22 R HA -0.133 4.207 4.340 0.000 0.000 0.243 22 R C 1.666 177.848 176.300 -0.197 0.000 1.145 22 R CA 1.586 57.570 56.100 -0.193 0.000 0.976 22 R CB -0.091 30.120 30.300 -0.148 0.000 0.866 22 R HN 0.384 nan 8.270 nan 0.000 0.449 23 G N -0.805 107.835 108.800 -0.267 0.000 3.617 23 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 23 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 23 G C -0.088 174.433 174.900 -0.631 0.000 0.967 23 G CA -0.042 44.853 45.100 -0.341 0.000 0.878 23 G HN 0.172 nan 8.290 nan 0.000 0.439 24 V N 2.092 121.740 119.914 -0.442 0.000 2.788 24 V HA 0.457 4.577 4.120 0.000 0.000 0.307 24 V C 0.587 176.435 176.094 -0.409 0.000 1.069 24 V CA 0.320 62.364 62.300 -0.427 0.000 1.173 24 V CB 0.244 31.936 31.823 -0.219 0.000 0.925 24 V HN 0.301 nan 8.190 nan 0.000 0.492 25 Y N 3.183 123.437 120.300 -0.077 0.000 3.203 25 Y HA 0.576 5.126 4.550 0.000 0.000 0.326 25 Y C 1.335 177.195 175.900 -0.066 0.000 1.438 25 Y CA -0.298 57.789 58.100 -0.020 0.000 0.937 25 Y CB 0.784 39.258 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 0.187 0.000 2.702 26 S HA 0.245 4.715 4.470 0.000 0.000 0.257 26 S C -0.315 174.433 174.600 0.247 0.000 0.981 26 S CA -0.609 57.660 58.200 0.115 0.000 1.414 26 S CB -0.018 63.270 63.200 0.145 0.000 1.239 26 S HN 0.580 nan 8.310 nan 0.000 0.676 27 F N 0.701 120.780 119.950 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 0.920 59.049 58.000 0.215 0.000 0.284 27 F CB -0.270 38.828 39.000 0.163 0.000 0.732 27 F HN 0.402 nan 8.300 nan 0.000 0.664 28 W N 1.727 123.161 121.300 0.224 0.000 1.478 28 W HA 0.395 5.055 4.660 0.000 0.000 0.319 28 W C -0.680 175.859 176.519 0.034 0.000 1.008 28 W CA -0.078 57.325 57.345 0.095 0.000 0.954 28 W CB -0.420 29.072 29.460 0.052 0.000 0.957 28 W HN 0.535 nan 8.180 nan 0.000 0.334 29 V N 0.945 120.986 119.914 0.212 0.000 4.224 29 V HA 0.663 4.783 4.120 0.000 0.000 0.263 29 V C 0.672 176.820 176.094 0.090 0.000 0.901 29 V CA 0.681 63.053 62.300 0.119 0.000 0.760 29 V CB -0.105 31.783 31.823 0.107 0.000 1.135 29 V HN 0.331 nan 8.190 nan 0.000 0.360 30 S N -1.974 113.754 115.700 0.046 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 0.016 0.000 1.108 30 S CA -1.214 57.003 58.200 0.029 0.000 0.944 30 S CB 1.116 64.322 63.200 0.009 0.000 1.127 30 S HN 0.514 nan 8.310 nan 0.000 0.511 31 P HA -0.063 nan 4.420 nan 0.000 0.222 31 P C -0.449 176.853 177.300 0.003 0.000 1.142 31 P CA 1.039 64.140 63.100 0.002 0.000 0.788 31 P CB -0.111 31.590 31.700 0.002 0.000 0.767 32 K N 0.150 120.553 120.400 0.005 0.000 2.278 32 K HA 0.347 4.667 4.320 0.000 0.000 0.289 32 K C 0.961 177.568 176.600 0.012 0.000 1.080 32 K CA -0.443 55.847 56.287 0.005 0.000 0.934 32 K CB 0.451 32.951 32.500 0.001 0.000 1.093 32 K HN 0.015 nan 8.250 nan 0.000 0.459 33 A N 3.484 126.311 122.820 0.011 0.000 3.447 33 A HA 0.111 4.431 4.320 0.000 0.000 0.142 33 A C 0.913 178.509 177.584 0.021 0.000 1.271 33 A CA 0.928 52.975 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 -2.787 111.778 114.554 0.018 0.000 0.560 34 T HA -0.258 4.092 4.350 0.000 0.000 0.774 34 T C -0.242 174.476 174.700 0.030 0.000 0.992 34 T CA 1.742 63.854 62.100 0.020 0.000 4.074 34 T CB -1.514 67.364 68.868 0.016 0.000 2.302 34 T HN 2.059 nan 8.240 nan 0.000 0.398 35 K N -0.809 119.610 120.400 0.032 0.000 2.530 35 K HA 0.571 4.891 4.320 0.000 0.000 0.338 35 K C -0.961 175.663 176.600 0.040 0.000 1.340 35 K CA -0.588 55.726 56.287 0.045 0.000 1.096 35 K CB 0.719 33.249 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 -0.136 174.581 174.700 0.028 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 0.177 4.527 4.350 0.000 0.000 0.275 37 E C 0.156 176.783 176.600 0.045 0.000 1.151 37 E CA -0.295 56.121 56.400 0.027 0.000 1.978 37 E CB 0.060 29.763 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 0.001 4.171 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 1.354 62.711 61.300 0.095 0.000 1.588 38 I CB -0.586 37.495 38.000 0.135 0.000 1.509 38 I HN 0.313 nan 8.210 nan 0.000 0.734 39 K N 3.316 123.804 120.400 0.148 0.000 2.906 39 K HA -0.084 4.236 4.320 0.000 0.000 0.253 39 K C 0.918 177.615 176.600 0.161 0.000 2.741 39 K CA 0.056 56.457 56.287 0.191 0.000 1.527 39 K CB -0.570 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 0.136 0.000 2.403 40 D HA 0.066 4.706 4.640 0.000 0.000 0.227 40 D C 1.236 177.636 176.300 0.167 0.000 0.995 40 D CA 1.053 55.145 54.000 0.153 0.000 0.928 40 D CB 0.272 41.176 40.800 0.173 0.000 0.887 40 D HN 0.425 nan 8.370 nan 0.000 0.529 41 A N -0.058 122.841 122.820 0.131 0.000 1.872 41 A HA -0.026 4.294 4.320 0.000 0.000 0.214 41 A C 1.435 179.129 177.584 0.184 0.000 1.187 41 A CA 0.597 52.714 52.037 0.133 0.000 0.614 41 A CB -0.236 18.759 19.000 -0.008 0.000 0.826 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 I N 0.590 121.239 120.570 0.131 0.000 2.664 42 I HA 0.167 4.337 4.170 0.000 0.000 0.291 42 I C -0.329 175.901 176.117 0.189 0.000 1.120 42 I CA 0.513 61.906 61.300 0.156 0.000 1.503 42 I CB -0.002 38.104 38.000 0.177 0.000 1.506 42 I HN 0.141 nan 8.210 nan 0.000 0.621 43 Q N 2.502 122.399 119.800 0.161 0.000 3.550 43 Q HA 0.465 4.805 4.340 0.000 0.000 0.206 43 Q C -0.725 175.328 176.000 0.087 0.000 0.891 43 Q CA -0.153 55.728 55.803 0.130 0.000 0.737 43 Q CB 1.977 30.788 28.738 0.122 0.000 1.417 43 Q HN 0.441 nan 8.270 nan 0.000 0.460 44 Q N -0.099 119.754 119.800 0.089 0.000 2.694 44 Q HA 0.576 4.916 4.340 0.000 0.000 0.353 44 Q C -1.459 174.581 176.000 0.066 0.000 0.704 44 Q CA -0.210 55.619 55.803 0.042 0.000 0.917 44 Q CB 0.691 29.430 28.738 0.002 0.000 1.208 44 Q HN 0.444 nan 8.270 nan 0.000 0.503 45 A N 1.190 124.029 122.820 0.032 0.000 2.898 45 A HA 0.393 4.713 4.320 0.000 0.000 0.288 45 A C -0.394 177.285 177.584 0.159 0.000 1.771 45 A CA 0.826 52.896 52.037 0.055 0.000 1.383 45 A CB -1.299 17.708 19.000 0.011 0.000 1.028 45 A HN 0.547 nan 8.150 nan 0.000 0.595 46 F N 0.354 120.284 119.950 -0.034 0.000 3.250 46 F HA 0.285 4.812 4.527 0.000 0.000 0.380 46 F C 1.179 176.978 175.800 -0.002 0.000 1.184 46 F CA 0.434 58.417 58.000 -0.028 0.000 0.890 46 F CB -0.254 38.723 39.000 -0.038 0.000 1.634 46 F HN 0.860 nan 8.300 nan 0.000 0.499 47 G N 2.446 111.249 108.800 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 -0.351 174.505 174.900 -0.074 0.000 1.021 47 G CA 0.632 45.697 45.100 -0.057 0.000 0.798 47 G HN 0.608 nan 8.290 nan 0.000 0.507 48 V N -0.202 119.709 119.914 -0.006 0.000 2.540 48 V HA 0.687 4.807 4.120 0.000 0.000 0.302 48 V C 0.380 176.558 176.094 0.140 0.000 1.035 48 V CA -0.977 61.358 62.300 0.058 0.000 0.873 48 V CB 1.811 33.689 31.823 0.092 0.000 0.992 48 V HN 0.400 nan 8.190 nan 0.000 0.428 49 R N 2.623 123.205 120.500 0.137 0.000 2.562 49 R HA 0.833 5.173 4.340 0.000 0.000 0.298 49 R C -1.063 175.344 176.300 0.178 0.000 0.961 49 R CA -0.741 55.444 56.100 0.141 0.000 0.881 49 R CB 2.368 32.723 30.300 0.091 0.000 1.159 49 R HN 0.658 nan 8.270 nan 0.000 0.450 50 V N 0.250 120.281 119.914 0.195 0.000 2.735 50 V HA 0.854 4.974 4.120 0.000 0.000 0.310 50 V C -0.581 175.602 176.094 0.149 0.000 1.061 50 V CA -0.876 61.553 62.300 0.215 0.000 0.913 50 V CB 1.725 33.767 31.823 0.364 0.000 1.005 50 V HN 0.758 nan 8.190 nan 0.000 0.428 51 I N 2.237 122.867 120.570 0.101 0.000 2.842 51 I HA 0.788 4.958 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 1.060 62.400 61.300 0.067 0.000 0.994 51 I CB 2.115 40.146 38.000 0.052 0.000 1.372 51 I HN 1.740 nan 8.210 nan 0.000 0.478 52 G N 4.950 113.761 108.800 0.018 0.000 2.165 52 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 52 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 52 G C 0.095 174.981 174.900 -0.024 0.000 1.035 52 G CA 0.060 45.155 45.100 -0.008 0.000 0.744 52 G HN 1.015 nan 8.290 nan 0.000 0.501 53 I N 0.288 120.859 120.570 0.002 0.000 3.205 53 I HA 0.361 4.531 4.170 0.000 0.000 0.287 53 I C 1.320 177.428 176.117 -0.015 0.000 1.266 53 I CA 1.761 63.058 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 1.517 117.203 115.700 -0.023 0.000 3.148 54 S HA 0.163 4.633 4.470 0.000 0.000 0.246 54 S C -0.096 174.509 174.600 0.008 0.000 1.041 54 S CA 0.601 58.791 58.200 -0.016 0.000 0.813 54 S CB -0.141 63.036 63.200 -0.040 0.000 0.813 54 S HN 1.172 nan 8.310 nan 0.000 0.546 55 T N 0.482 115.050 114.554 0.023 0.000 0.547 55 T HA -0.221 4.129 4.350 0.000 0.000 0.773 55 T C -0.247 174.458 174.700 0.008 0.000 0.992 55 T CA 0.981 63.100 62.100 0.032 0.000 4.073 55 T CB -1.267 67.625 68.868 0.040 0.000 2.301 55 T HN 0.409 nan 8.240 nan 0.000 0.397 56 M N 3.179 122.778 119.600 -0.001 0.000 2.630 56 M HA 0.433 4.913 4.480 0.000 0.000 0.221 56 M C 1.058 177.344 176.300 -0.023 0.000 2.115 56 M CA 0.261 55.553 55.300 -0.014 0.000 1.630 56 M CB 0.689 33.276 32.600 -0.022 0.000 1.514 56 M HN 1.017 nan 8.290 nan 0.000 0.782 57 N N -1.796 116.880 118.700 -0.039 0.000 2.691 57 N HA 0.246 4.986 4.740 0.000 0.000 0.263 57 N C -1.087 174.380 175.510 -0.072 0.000 1.559 57 N CA -0.495 52.527 53.050 -0.047 0.000 1.479 57 N CB 1.989 40.456 38.487 -0.033 0.000 1.936 57 N HN 0.298 nan 8.380 nan 0.000 1.158 58 V N 2.124 122.002 119.914 -0.060 0.000 3.346 58 V HA -0.108 4.012 4.120 0.000 0.000 0.477 58 V C -2.173 173.880 176.094 -0.067 0.000 0.682 58 V CA 0.007 62.267 62.300 -0.067 0.000 2.016 58 V CB -0.836 30.930 31.823 -0.095 0.000 2.468 58 V HN 0.663 nan 8.190 nan 0.000 0.500 59 P HA 0.421 nan 4.420 nan 0.000 0.331 59 P C 0.825 178.105 177.300 -0.033 0.000 1.426 59 P CA 1.431 64.511 63.100 -0.034 0.000 0.880 59 P CB 0.981 32.670 31.700 -0.019 0.000 2.175 60 G N -2.106 106.686 108.800 -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 -0.350 174.554 174.900 0.007 0.000 1.415 60 G CA 0.083 45.179 45.100 -0.006 0.000 0.686 60 G HN 0.602 nan 8.290 nan 0.000 0.677 61 K N 0.018 120.428 120.400 0.017 0.000 6.399 61 K HA -0.135 4.185 4.320 0.000 0.000 0.786 61 K C -0.977 175.641 176.600 0.030 0.000 1.948 61 K CA 0.195 56.499 56.287 0.029 0.000 1.668 61 K CB -0.396 32.120 32.500 0.026 0.000 2.091 61 K HN 0.374 nan 8.250 nan 0.000 0.304 62 R N 2.879 123.402 120.500 0.039 0.000 2.886 62 R HA 0.137 4.477 4.340 0.000 0.000 0.306 62 R C -0.469 175.852 176.300 0.035 0.000 1.300 62 R CA -0.632 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 0.187 nan 8.270 nan 0.000 0.629 63 K N 1.787 122.205 120.400 0.029 0.000 2.110 63 K HA 0.142 4.462 4.320 0.000 0.000 0.260 63 K C 0.119 176.683 176.600 -0.060 0.000 1.126 63 K CA 0.293 56.576 56.287 -0.006 0.000 1.005 63 K CB 0.154 32.632 32.500 -0.036 0.000 1.336 63 K HN 0.347 nan 8.250 nan 0.000 0.369 64 R N 1.371 121.846 120.500 -0.041 0.000 2.098 64 R HA 0.128 4.468 4.340 0.000 0.000 0.203 64 R C 0.449 176.713 176.300 -0.060 0.000 1.166 64 R CA 0.123 56.197 56.100 -0.044 0.000 1.090 64 R CB 0.190 30.480 30.300 -0.016 0.000 0.992 64 R HN 0.238 nan 8.270 nan 0.000 0.477 65 V N 0.758 120.646 119.914 -0.044 0.000 3.139 65 V HA -0.035 4.085 4.120 0.000 0.000 0.307 65 V C 1.854 177.897 176.094 -0.085 0.000 1.095 65 V CA 0.753 63.027 62.300 -0.043 0.000 1.160 65 V CB 1.029 32.845 31.823 -0.012 0.000 1.003 65 V HN 0.611 nan 8.190 nan 0.000 0.489 66 G N 2.584 111.344 108.800 -0.067 0.000 2.469 66 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 66 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 66 G C 1.485 176.321 174.900 -0.105 0.000 1.150 66 G CA 1.038 46.087 45.100 -0.085 0.000 0.763 66 G HN 0.760 nan 8.290 nan 0.000 0.561 67 R N -1.275 119.199 120.500 -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 30.016 30.300 0.073 0.000 0.767 67 R HN 0.314 nan 8.270 nan 0.000 0.466 68 F N -2.245 117.706 119.950 0.002 0.000 3.227 68 F HA 0.237 4.764 4.527 0.000 0.000 0.400 68 F C -0.706 175.095 175.800 0.002 0.000 1.114 68 F CA -0.522 57.479 58.000 0.002 0.000 0.849 68 F CB 0.681 39.682 39.000 0.001 0.000 1.654 68 F HN -0.090 nan 8.300 nan 0.000 0.501 69 I N 2.554 123.228 120.570 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 -1.103 36.937 38.000 0.067 0.000 1.435 69 I HN 0.346 nan 8.210 nan 0.000 0.551 70 G N 5.024 113.874 108.800 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 -1.270 173.674 174.900 0.072 0.000 1.697 70 G CA -0.633 44.503 45.100 0.060 0.000 0.916 70 G HN 0.471 nan 8.290 nan 0.000 0.725 71 Q N -0.473 119.359 119.800 0.053 0.000 2.776 71 Q HA 0.627 4.967 4.340 0.000 0.000 0.347 71 Q C 0.686 176.707 176.000 0.036 0.000 0.749 71 Q CA -0.818 55.016 55.803 0.052 0.000 0.866 71 Q CB 0.656 29.428 28.738 0.057 0.000 1.270 71 Q HN 0.722 nan 8.270 nan 0.000 0.512 72 R N 0.557 121.076 120.500 0.031 0.000 2.718 72 R HA -0.196 4.144 4.340 0.000 0.000 0.292 72 R C 0.061 176.372 176.300 0.018 0.000 0.959 72 R CA 1.648 57.760 56.100 0.020 0.000 1.117 72 R CB -0.388 29.921 30.300 0.015 0.000 1.001 72 R HN 0.927 nan 8.270 nan 0.000 0.451 73 N N -1.612 117.094 118.700 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 0.519 53.576 53.050 0.011 0.000 0.701 73 N CB 0.472 38.971 38.487 0.019 0.000 1.038 73 N HN 0.414 nan 8.380 nan 0.000 0.573 74 D N 0.716 121.109 120.400 -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 2.338 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 -0.788 119.682 120.500 -0.051 0.000 3.286 75 R HA -0.105 4.235 4.340 0.000 0.000 0.524 75 R C -0.092 176.127 176.300 -0.135 0.000 0.855 75 R CA 1.448 57.492 56.100 -0.094 0.000 1.580 75 R CB -0.150 30.071 30.300 -0.132 0.000 2.083 75 R HN 0.386 nan 8.270 nan 0.000 0.541 76 K N 1.605 121.901 120.400 -0.173 0.000 1.884 76 K HA 0.690 5.010 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 55.843 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 0.750 nan 8.250 nan 0.000 0.735 77 K N -1.409 118.932 120.400 -0.098 0.000 2.870 77 K HA 0.603 4.923 4.320 0.000 0.000 0.290 77 K C -1.814 174.833 176.600 0.078 0.000 1.070 77 K CA -0.968 55.309 56.287 -0.017 0.000 0.843 77 K CB 0.974 33.426 32.500 -0.081 0.000 1.475 77 K HN 0.461 nan 8.250 nan 0.000 0.359 78 A N 2.421 125.350 122.820 0.183 0.000 2.702 78 A HA 0.416 4.736 4.320 0.000 0.000 0.305 78 A C 0.765 178.324 177.584 -0.041 0.000 1.213 78 A CA -0.836 51.288 52.037 0.144 0.000 0.745 78 A CB 0.049 19.250 19.000 0.336 0.000 1.161 78 A HN 0.645 nan 8.150 nan 0.000 0.445 79 I N 1.359 121.892 120.570 -0.062 0.000 2.151 79 I HA -0.208 3.962 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 2.151 63.383 61.300 -0.115 0.000 1.339 79 I CB -1.772 36.190 38.000 -0.063 0.000 1.039 79 I HN 0.642 nan 8.210 nan 0.000 0.409 80 V N -0.617 119.163 119.914 -0.223 0.000 0.691 80 V HA -0.416 3.704 4.120 0.000 0.000 0.092 80 V C 1.217 177.217 176.094 -0.156 0.000 0.771 80 V CA 1.948 64.118 62.300 -0.215 0.000 3.097 80 V CB -1.201 30.409 31.823 -0.356 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 -0.165 0.000 4.335 81 R HA 0.496 4.836 4.340 0.000 0.000 0.050 81 R C -0.140 176.057 176.300 -0.172 0.000 0.766 81 R CA 0.456 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 1.667 nan 8.270 nan 0.000 0.441 82 L N 0.849 121.994 121.223 -0.130 0.000 2.975 82 L HA -0.139 4.201 4.340 0.000 0.000 0.550 82 L C -0.611 176.197 176.870 -0.103 0.000 1.001 82 L CA 0.238 55.007 54.840 -0.119 0.000 1.291 82 L CB -0.231 41.702 42.059 -0.210 0.000 1.434 82 L HN 0.502 nan 8.230 nan 0.000 0.696 83 A N 4.424 127.206 122.820 -0.063 0.000 2.450 83 A HA 0.466 4.786 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 0.185 52.190 52.037 -0.052 0.000 0.886 83 A CB 0.408 19.387 19.000 -0.034 0.000 1.462 83 A HN 0.807 nan 8.150 nan 0.000 0.514 84 E N -0.981 119.197 120.200 -0.035 0.000 2.328 84 E HA 0.378 4.728 4.350 0.000 0.000 0.265 84 E C 0.683 177.273 176.600 -0.017 0.000 1.057 84 E CA 0.774 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 3.881 112.673 108.800 -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 -0.280 174.622 174.900 0.004 0.000 0.914 85 G CA -0.428 44.670 45.100 -0.003 0.000 0.851 85 G HN 0.481 nan 8.290 nan 0.000 0.573 86 Q N 0.823 120.625 119.800 0.004 0.000 3.147 86 Q HA 0.587 4.927 4.340 0.000 0.000 0.224 86 Q C 0.524 176.538 176.000 0.023 0.000 0.901 86 Q CA 0.240 56.055 55.803 0.019 0.000 0.729 86 Q CB 1.529 30.293 28.738 0.043 0.000 1.363 86 Q HN 0.159 nan 8.270 nan 0.000 0.467 87 S N 1.736 117.449 115.700 0.023 0.000 2.317 87 S HA 0.243 4.713 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 1.596 59.818 58.200 0.036 0.000 0.970 87 S CB 0.205 63.421 63.200 0.026 0.000 0.928 87 S HN 0.720 nan 8.310 nan 0.000 0.451 88 I N -1.598 119.014 120.570 0.069 0.000 3.527 88 I HA 0.197 4.367 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 -0.515 37.563 38.000 0.131 0.000 2.059 88 I HN 0.355 nan 8.210 nan 0.000 0.354 89 E N 2.151 122.361 120.200 0.017 0.000 2.403 89 E HA -0.221 4.129 4.350 0.000 0.000 0.241 89 E C 0.167 176.758 176.600 -0.016 0.000 1.201 89 E CA 0.587 56.984 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 1.354 nan 8.360 nan 0.000 0.392 90 A N -1.497 121.320 122.820 -0.005 0.000 2.439 90 A HA -0.069 4.251 4.320 0.000 0.000 0.686 90 A C 0.083 177.651 177.584 -0.026 0.000 0.142 90 A CA 0.873 52.901 52.037 -0.015 0.000 0.040 90 A CB -0.593 18.398 19.000 -0.014 0.000 3.973 90 A HN 0.721 nan 8.150 nan 0.000 0.548 91 L N 0.069 121.282 121.223 -0.016 0.000 2.624 91 L HA 0.731 5.071 4.340 0.000 0.000 0.165 91 L C 0.515 177.401 176.870 0.027 0.000 1.554 91 L CA 1.140 55.983 54.840 0.005 0.000 1.041 91 L CB -0.169 41.890 42.059 0.001 0.000 1.806 91 L HN 2.514 nan 8.230 nan 0.000 0.491 92 A N 0.092 122.930 122.820 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 0.415 52.459 52.037 0.012 0.000 0.845 92 A CB 0.056 19.076 19.000 0.035 0.000 1.381 92 A HN 1.000 nan 8.150 nan 0.000 0.537 93 G N 0.963 109.728 108.800 -0.057 0.000 2.802 93 G HA2 0.541 4.501 3.960 0.000 0.000 0.273 93 G HA3 0.541 4.501 3.960 0.000 0.000 0.273 93 G C -0.486 174.277 174.900 -0.228 0.000 3.313 93 G CA 0.553 45.593 45.100 -0.099 0.000 0.606 93 G HN 1.325 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 28.558 28.738 -0.300 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481