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 1i7a_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQPIFTTRAH VFQIXXXXXX NWVPASKQAV TVSYFYDVTR NSYRIISVDG DATA SEQUENCE AKVIINSTIT PNMTFTKTSQ KFGQWADSRA NTVFGLGFSS ELQLTKFAEK DATA SEQUENCE FQEVREAAR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.638 176.600 0.063 0.000 1.382 3 E CA 0.000 56.432 56.400 0.053 0.000 0.976 3 E CB 0.000 29.721 29.700 0.036 0.000 0.812 4 Q N 1.483 121.314 119.800 0.052 0.000 2.248 4 Q HA 0.500 4.840 4.340 0.000 0.000 0.263 4 Q C -2.364 173.660 176.000 0.041 0.000 1.007 4 Q CA -1.793 54.035 55.803 0.041 0.000 0.877 4 Q CB 0.448 29.194 28.738 0.012 0.000 1.315 4 Q HN -0.027 nan 8.270 nan 0.000 0.454 5 P HA 0.139 nan 4.420 nan 0.000 0.272 5 P C 0.959 178.222 177.300 -0.061 0.000 1.240 5 P CA -0.552 62.474 63.100 -0.124 0.000 0.791 5 P CB 0.581 32.026 31.700 -0.424 0.000 0.978 6 I N -0.591 119.958 120.570 -0.034 0.000 2.151 6 I HA -0.168 4.003 4.170 0.000 0.000 0.243 6 I C 1.014 177.173 176.117 0.070 0.000 1.080 6 I CA 1.939 63.251 61.300 0.020 0.000 1.339 6 I CB -1.133 36.886 38.000 0.031 0.000 1.039 6 I HN 0.303 nan 8.210 nan 0.000 0.409 7 F N -0.706 119.178 119.950 -0.110 0.000 2.628 7 F HA 0.510 5.038 4.527 0.001 0.000 0.309 7 F C -0.503 175.312 175.800 0.024 0.000 1.108 7 F CA -0.781 57.188 58.000 -0.053 0.000 0.971 7 F CB 1.816 40.741 39.000 -0.125 0.000 1.279 7 F HN -0.237 nan 8.300 nan 0.000 0.441 8 T N 3.592 117.647 114.554 -0.831 0.000 2.956 8 T HA 0.677 5.027 4.350 0.000 0.000 0.312 8 T C -1.315 172.994 174.700 -0.651 0.000 1.151 8 T CA -0.050 61.729 62.100 -0.535 0.000 1.024 8 T CB 1.635 70.341 68.868 -0.270 0.000 1.140 8 T HN 1.022 nan 8.240 nan 0.000 0.473 9 T N 2.555 116.940 114.554 -0.282 0.000 2.671 9 T HA 0.692 5.043 4.350 0.000 0.000 0.300 9 T C -1.693 172.990 174.700 -0.029 0.000 1.238 9 T CA -0.669 61.370 62.100 -0.101 0.000 1.020 9 T CB 1.532 70.505 68.868 0.174 0.000 1.503 9 T HN 0.668 nan 8.240 nan 0.000 0.497 10 R N 0.202 120.703 120.500 0.002 0.000 2.628 10 R HA 0.826 5.167 4.340 0.000 0.000 0.288 10 R C -1.241 174.956 176.300 -0.170 0.000 0.980 10 R CA -0.600 55.452 56.100 -0.079 0.000 0.891 10 R CB 2.015 32.280 30.300 -0.058 0.000 1.188 10 R HN 0.860 nan 8.270 nan 0.000 0.450 11 A N 1.504 124.147 122.820 -0.294 0.000 2.536 11 A HA 0.465 4.785 4.320 0.000 0.000 0.293 11 A C -1.811 175.564 177.584 -0.347 0.000 1.119 11 A CA -0.799 50.995 52.037 -0.405 0.000 0.654 11 A CB 0.975 19.409 19.000 -0.944 0.000 1.291 11 A HN 0.759 nan 8.150 nan 0.000 0.439 12 H N -0.687 118.262 119.070 -0.203 0.000 2.502 12 H HA 0.553 5.109 4.556 0.000 0.000 0.327 12 H C -0.413 174.810 175.328 -0.176 0.000 1.099 12 H CA 0.030 55.992 56.048 -0.144 0.000 1.323 12 H CB 1.484 31.275 29.762 0.049 0.000 1.450 12 H HN 0.393 nan 8.280 nan 0.000 0.502 13 V N 4.875 124.633 119.914 -0.261 0.000 2.435 13 V HA 0.349 4.469 4.120 0.000 0.000 0.290 13 V C -0.595 175.252 176.094 -0.412 0.000 1.030 13 V CA -0.555 61.630 62.300 -0.191 0.000 0.881 13 V CB 0.473 32.224 31.823 -0.120 0.000 0.983 13 V HN 0.527 nan 8.190 nan 0.000 0.445 14 F N 2.083 122.091 119.950 0.096 0.000 2.593 14 F HA 0.715 5.243 4.527 0.001 0.000 0.320 14 F C 0.208 176.239 175.800 0.385 0.000 1.060 14 F CA -0.698 57.429 58.000 0.211 0.000 0.940 14 F CB 2.076 41.149 39.000 0.122 0.000 1.268 14 F HN 0.365 nan 8.300 nan 0.000 0.475 15 Q N 1.313 121.471 119.800 0.597 0.000 2.495 15 Q HA 0.610 4.951 4.340 0.000 0.000 0.287 15 Q C -1.272 174.854 176.000 0.209 0.000 1.078 15 Q CA -1.009 54.998 55.803 0.339 0.000 0.793 15 Q CB 3.300 32.103 28.738 0.108 0.000 1.459 15 Q HN 0.333 nan 8.270 nan 0.000 0.422 24 W N 0.583 121.888 121.300 0.008 0.000 2.170 24 W HA 0.454 5.114 4.660 -0.000 0.000 0.342 24 W C 0.249 176.843 176.519 0.124 0.000 1.294 24 W CA -0.083 57.306 57.345 0.073 0.000 1.246 24 W CB 0.411 29.892 29.460 0.037 0.000 1.156 24 W HN 0.101 nan 8.180 nan 0.000 0.572 25 V N 4.169 124.385 119.914 0.503 0.000 2.841 25 V HA 0.367 4.487 4.120 0.000 0.000 0.310 25 V C -1.985 174.325 176.094 0.360 0.000 1.090 25 V CA -2.320 60.179 62.300 0.332 0.000 0.930 25 V CB 2.254 34.182 31.823 0.175 0.000 1.014 25 V HN 0.308 nan 8.190 nan 0.000 0.425 26 P HA 0.248 nan 4.420 nan 0.000 0.276 26 P C -0.060 177.176 177.300 -0.106 0.000 1.230 26 P CA -0.081 62.938 63.100 -0.134 0.000 0.776 26 P CB 1.758 33.392 31.700 -0.110 0.000 0.888 27 A N 2.735 125.436 122.820 -0.198 0.000 2.229 27 A HA 0.209 4.529 4.320 0.000 0.000 0.211 27 A C 0.748 178.271 177.584 -0.102 0.000 1.193 27 A CA 0.392 52.386 52.037 -0.072 0.000 0.879 27 A CB -0.136 18.872 19.000 0.013 0.000 0.911 27 A HN 0.618 nan 8.150 nan 0.000 0.492 28 S N -0.410 115.178 115.700 -0.186 0.000 2.594 28 S HA 0.433 4.904 4.470 0.000 0.000 0.296 28 S C 0.012 174.534 174.600 -0.130 0.000 1.124 28 S CA -0.679 57.430 58.200 -0.151 0.000 1.011 28 S CB 1.619 64.706 63.200 -0.189 0.000 1.016 28 S HN 0.288 nan 8.310 nan 0.000 0.485 29 K N 1.801 122.154 120.400 -0.079 0.000 2.442 29 K HA -0.073 4.247 4.320 0.000 0.000 0.198 29 K C 0.863 177.446 176.600 -0.028 0.000 1.044 29 K CA 1.036 57.298 56.287 -0.041 0.000 0.948 29 K CB -0.509 31.974 32.500 -0.028 0.000 0.762 29 K HN 0.866 nan 8.250 nan 0.000 0.472 30 Q N -1.240 118.506 119.800 -0.090 0.000 2.782 30 Q HA 0.569 4.910 4.340 0.000 0.000 0.308 30 Q C -1.624 174.110 176.000 -0.443 0.000 0.883 30 Q CA -1.131 54.586 55.803 -0.143 0.000 0.755 30 Q CB 0.871 29.556 28.738 -0.088 0.000 1.454 30 Q HN -0.038 nan 8.270 nan 0.000 0.452 31 A N 0.818 123.226 122.820 -0.688 0.000 2.488 31 A HA 0.521 4.841 4.320 0.000 0.000 0.249 31 A C 0.311 177.692 177.584 -0.339 0.000 1.083 31 A CA 0.174 51.768 52.037 -0.738 0.000 0.768 31 A CB -0.290 18.393 19.000 -0.528 0.000 1.017 31 A HN 0.901 nan 8.150 nan 0.000 0.496 32 V N 0.132 119.877 119.914 -0.282 0.000 3.155 32 V HA 0.767 4.887 4.120 0.000 0.000 0.313 32 V C 0.209 176.224 176.094 -0.132 0.000 1.162 32 V CA -0.805 61.394 62.300 -0.168 0.000 1.048 32 V CB 1.259 33.000 31.823 -0.137 0.000 1.092 32 V HN 0.708 nan 8.190 nan 0.000 0.447 33 T N 1.448 115.954 114.554 -0.081 0.000 2.869 33 T HA 0.616 4.967 4.350 0.000 0.000 0.295 33 T C -0.399 174.280 174.700 -0.035 0.000 0.987 33 T CA -0.075 61.993 62.100 -0.054 0.000 1.109 33 T CB 1.068 69.921 68.868 -0.024 0.000 0.932 33 T HN 0.710 nan 8.240 nan 0.000 0.518 34 V N 3.144 123.045 119.914 -0.022 0.000 2.577 34 V HA 0.618 4.738 4.120 0.000 0.000 0.303 34 V C -0.319 175.805 176.094 0.049 0.000 1.042 34 V CA -0.714 61.601 62.300 0.025 0.000 0.872 34 V CB 2.102 33.939 31.823 0.023 0.000 0.998 34 V HN 0.966 nan 8.190 nan 0.000 0.423 35 S N 2.632 118.341 115.700 0.015 0.000 2.595 35 S HA 0.758 5.228 4.470 0.000 0.000 0.281 35 S C -1.555 172.923 174.600 -0.203 0.000 1.117 35 S CA -0.630 57.504 58.200 -0.110 0.000 0.873 35 S CB 1.742 64.741 63.200 -0.335 0.000 1.108 35 S HN 0.520 nan 8.310 nan 0.000 0.477 36 Y N 0.931 121.075 120.300 -0.260 0.000 2.328 36 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 36 Y C -0.561 175.131 175.900 -0.347 0.000 1.008 36 Y CA -0.345 57.654 58.100 -0.169 0.000 1.129 36 Y CB 0.706 39.111 38.460 -0.091 0.000 1.185 36 Y HN 0.500 nan 8.280 nan 0.000 0.476 37 F N 1.797 121.908 119.950 0.268 0.000 2.577 37 F HA 0.307 4.834 4.527 0.001 0.000 0.318 37 F C -0.900 175.018 175.800 0.197 0.000 1.065 37 F CA -1.440 56.678 58.000 0.197 0.000 0.929 37 F CB 1.222 40.277 39.000 0.091 0.000 1.237 37 F HN 0.300 nan 8.300 nan 0.000 0.468 38 Y N 2.783 123.168 120.300 0.143 0.000 2.404 38 Y HA 0.267 4.817 4.550 0.000 0.000 0.344 38 Y C -0.153 175.666 175.900 -0.135 0.000 0.970 38 Y CA -1.560 56.393 58.100 -0.245 0.000 1.180 38 Y CB 0.204 38.476 38.460 -0.313 0.000 1.138 38 Y HN 0.466 nan 8.280 nan 0.000 0.510 39 D N 6.462 126.699 120.400 -0.272 0.000 2.383 39 D HA 0.075 4.715 4.640 0.000 0.000 0.245 39 D C 1.156 177.087 176.300 -0.616 0.000 1.263 39 D CA 0.227 54.037 54.000 -0.317 0.000 0.936 39 D CB 0.796 41.519 40.800 -0.128 0.000 1.053 39 D HN 0.545 nan 8.370 nan 0.000 0.507 40 V N 3.250 122.743 119.914 -0.701 0.000 2.219 40 V HA -0.320 3.801 4.120 0.000 0.000 0.248 40 V C 2.718 178.606 176.094 -0.342 0.000 1.053 40 V CA 2.457 64.358 62.300 -0.666 0.000 1.009 40 V CB -1.725 29.861 31.823 -0.395 0.000 0.636 40 V HN 0.689 nan 8.190 nan 0.000 0.445 41 T N -0.450 113.972 114.554 -0.220 0.000 2.759 41 T HA -0.254 4.096 4.350 0.000 0.000 0.269 41 T C 1.907 176.549 174.700 -0.097 0.000 1.042 41 T CA 1.841 63.865 62.100 -0.127 0.000 1.140 41 T CB -0.456 68.356 68.868 -0.094 0.000 0.864 41 T HN 0.487 nan 8.240 nan 0.000 0.455 42 R N 1.110 121.546 120.500 -0.106 0.000 2.276 42 R HA 0.226 4.566 4.340 0.000 0.000 0.196 42 R C 0.259 176.543 176.300 -0.027 0.000 0.961 42 R CA 0.250 56.319 56.100 -0.052 0.000 1.024 42 R CB -0.088 30.192 30.300 -0.034 0.000 0.940 42 R HN 0.436 nan 8.270 nan 0.000 0.480 43 N N 1.056 119.723 118.700 -0.054 0.000 2.756 43 N HA -0.148 4.592 4.740 0.000 0.000 0.248 43 N C -1.116 174.464 175.510 0.117 0.000 1.062 43 N CA 1.347 54.435 53.050 0.063 0.000 0.696 43 N CB -1.061 37.463 38.487 0.062 0.000 0.946 43 N HN 0.398 nan 8.380 nan 0.000 0.548 44 S N -1.654 114.099 115.700 0.089 0.000 2.636 44 S HA 0.646 5.116 4.470 0.000 0.000 0.268 44 S C -1.170 173.452 174.600 0.038 0.000 1.159 44 S CA -0.972 57.295 58.200 0.112 0.000 0.815 44 S CB 1.615 64.878 63.200 0.104 0.000 1.130 44 S HN 0.133 nan 8.310 nan 0.000 0.471 45 Y N 0.500 120.883 120.300 0.138 0.000 2.387 45 Y HA 0.778 5.329 4.550 0.001 0.000 0.330 45 Y C 0.683 176.635 175.900 0.088 0.000 1.133 45 Y CA -0.581 57.604 58.100 0.142 0.000 1.152 45 Y CB 1.420 39.918 38.460 0.064 0.000 1.215 45 Y HN 0.833 nan 8.280 nan 0.000 0.466 46 R N 2.436 123.087 120.500 0.251 0.000 2.621 46 R HA 0.612 4.952 4.340 0.000 0.000 0.284 46 R C -1.855 174.525 176.300 0.133 0.000 0.998 46 R CA -0.603 55.594 56.100 0.162 0.000 0.895 46 R CB 1.154 31.540 30.300 0.143 0.000 1.195 46 R HN 0.785 nan 8.270 nan 0.000 0.450 47 I N 5.861 126.435 120.570 0.007 0.000 2.325 47 I HA 0.306 4.476 4.170 0.000 0.000 0.291 47 I C -0.278 175.872 176.117 0.056 0.000 1.019 47 I CA -0.301 60.934 61.300 -0.109 0.000 1.302 47 I CB 1.117 38.963 38.000 -0.257 0.000 1.401 47 I HN 0.442 nan 8.210 nan 0.000 0.485 48 I N 5.375 126.028 120.570 0.139 0.000 2.465 48 I HA 0.375 4.545 4.170 0.000 0.000 0.291 48 I C -0.278 175.917 176.117 0.130 0.000 1.014 48 I CA -0.392 61.004 61.300 0.159 0.000 1.093 48 I CB 2.077 40.222 38.000 0.241 0.000 1.267 48 I HN 0.432 nan 8.210 nan 0.000 0.431 49 S N 5.923 121.656 115.700 0.055 0.000 2.619 49 S HA 0.725 5.195 4.470 0.000 0.000 0.280 49 S C -0.914 173.692 174.600 0.011 0.000 1.150 49 S CA -0.558 57.658 58.200 0.027 0.000 0.978 49 S CB 1.393 64.583 63.200 -0.016 0.000 1.041 49 S HN 0.493 nan 8.310 nan 0.000 0.485 50 V N 1.439 121.359 119.914 0.011 0.000 2.919 50 V HA 0.898 5.018 4.120 0.000 0.000 0.316 50 V C -1.211 174.873 176.094 -0.016 0.000 1.077 50 V CA -0.756 61.544 62.300 -0.000 0.000 0.977 50 V CB 2.038 33.863 31.823 0.002 0.000 1.039 50 V HN 0.826 nan 8.190 nan 0.000 0.441 51 D N 1.530 121.919 120.400 -0.019 0.000 2.323 51 D HA 0.604 5.244 4.640 0.000 0.000 0.242 51 D C 0.413 176.701 176.300 -0.021 0.000 1.347 51 D CA 1.221 55.203 54.000 -0.029 0.000 0.988 51 D CB 1.091 41.865 40.800 -0.043 0.000 1.314 51 D HN 1.492 nan 8.370 nan 0.000 0.564 52 G N 2.933 111.722 108.800 -0.018 0.000 2.523 52 G HA2 -0.192 3.768 3.960 0.000 0.000 0.271 52 G HA3 -0.192 3.768 3.960 0.000 0.000 0.271 52 G C 0.988 175.882 174.900 -0.010 0.000 1.146 52 G CA 0.380 45.472 45.100 -0.014 0.000 0.961 52 G HN 1.170 nan 8.290 nan 0.000 0.549 53 A N 0.241 123.057 122.820 -0.008 0.000 2.275 53 A HA 0.517 4.837 4.320 0.000 0.000 0.212 53 A C 0.990 178.573 177.584 -0.002 0.000 1.201 53 A CA 1.462 53.496 52.037 -0.005 0.000 0.843 53 A CB -0.049 18.948 19.000 -0.004 0.000 0.873 53 A HN 0.514 nan 8.150 nan 0.000 0.492 54 K N -0.351 120.049 120.400 -0.001 0.000 2.207 54 K HA 0.510 4.830 4.320 0.000 0.000 0.255 54 K C -1.229 175.376 176.600 0.007 0.000 0.941 54 K CA -0.561 55.729 56.287 0.006 0.000 0.825 54 K CB 2.692 35.197 32.500 0.008 0.000 1.119 54 K HN -0.026 nan 8.250 nan 0.000 0.430 55 V N 5.828 125.752 119.914 0.017 0.000 2.333 55 V HA 0.208 4.328 4.120 0.000 0.000 0.274 55 V C 0.652 176.770 176.094 0.039 0.000 1.028 55 V CA -0.383 61.930 62.300 0.021 0.000 0.851 55 V CB 0.211 32.047 31.823 0.021 0.000 1.000 55 V HN 0.793 nan 8.190 nan 0.000 0.456 56 I N 4.751 125.340 120.570 0.031 0.000 3.427 56 I HA 0.413 4.583 4.170 0.000 0.000 0.288 56 I C 0.321 176.478 176.117 0.067 0.000 1.249 56 I CA 0.612 61.949 61.300 0.061 0.000 1.421 56 I CB 0.127 38.146 38.000 0.032 0.000 1.086 56 I HN 0.358 nan 8.210 nan 0.000 0.448 57 I N 1.562 122.110 120.570 -0.037 0.000 2.534 57 I HA 0.300 4.470 4.170 0.000 0.000 0.288 57 I C -0.939 175.141 176.117 -0.061 0.000 1.077 57 I CA -0.301 60.859 61.300 -0.233 0.000 1.051 57 I CB 2.054 39.850 38.000 -0.339 0.000 1.234 57 I HN 0.085 nan 8.210 nan 0.000 0.425 58 N N 3.587 122.292 118.700 0.008 0.000 2.697 58 N HA 0.149 4.889 4.740 0.000 0.000 0.253 58 N C -1.243 174.359 175.510 0.154 0.000 1.604 58 N CA 0.010 53.111 53.050 0.085 0.000 0.772 58 N CB 0.889 39.432 38.487 0.094 0.000 1.267 58 N HN 0.464 nan 8.380 nan 0.000 0.510 59 S N 0.591 116.393 115.700 0.170 0.000 2.433 59 S HA 0.327 4.797 4.470 0.000 0.000 0.310 59 S C -0.141 174.592 174.600 0.223 0.000 1.097 59 S CA -0.158 58.229 58.200 0.313 0.000 1.103 59 S CB 0.981 64.535 63.200 0.591 0.000 0.992 59 S HN 0.235 nan 8.310 nan 0.000 0.469 60 T N 6.085 120.767 114.554 0.212 0.000 2.832 60 T HA 0.330 4.680 4.350 0.000 0.000 0.296 60 T C -0.002 174.770 174.700 0.120 0.000 0.968 60 T CA -0.373 61.814 62.100 0.145 0.000 1.107 60 T CB 0.092 69.038 68.868 0.131 0.000 0.916 60 T HN 0.441 nan 8.240 nan 0.000 0.517 61 I N 4.974 125.560 120.570 0.027 0.000 2.312 61 I HA 0.250 4.420 4.170 0.000 0.000 0.291 61 I C 1.220 177.323 176.117 -0.024 0.000 1.031 61 I CA -0.620 60.615 61.300 -0.108 0.000 1.293 61 I CB -0.109 37.653 38.000 -0.396 0.000 1.403 61 I HN 0.680 nan 8.210 nan 0.000 0.484 62 T N 3.780 118.354 114.554 0.032 0.000 2.952 62 T HA 0.505 4.855 4.350 0.000 0.000 0.286 62 T C -1.990 172.740 174.700 0.051 0.000 1.024 62 T CA -1.912 60.222 62.100 0.057 0.000 1.029 62 T CB 2.052 70.976 68.868 0.093 0.000 1.094 62 T HN 0.196 nan 8.240 nan 0.000 0.515 63 P HA -0.123 nan 4.420 nan 0.000 0.216 63 P C 1.316 178.666 177.300 0.084 0.000 1.153 63 P CA 1.022 64.152 63.100 0.050 0.000 0.858 63 P CB -0.070 31.654 31.700 0.040 0.000 0.789 64 N N -1.237 117.521 118.700 0.096 0.000 2.515 64 N HA -0.036 4.704 4.740 0.000 0.000 0.191 64 N C 0.301 175.907 175.510 0.159 0.000 1.182 64 N CA 0.384 53.501 53.050 0.111 0.000 0.879 64 N CB -0.661 37.883 38.487 0.095 0.000 0.984 64 N HN 0.227 nan 8.380 nan 0.000 0.453 65 M N 0.673 120.396 119.600 0.205 0.000 2.342 65 M HA 0.243 4.724 4.480 0.000 0.000 0.332 65 M C -0.177 176.356 176.300 0.388 0.000 1.166 65 M CA -0.299 55.191 55.300 0.318 0.000 1.086 65 M CB 1.765 34.591 32.600 0.378 0.000 1.541 65 M HN 0.108 nan 8.290 nan 0.000 0.462 66 T N -0.818 113.979 114.554 0.405 0.000 2.912 66 T HA 0.560 4.910 4.350 0.000 0.000 0.299 66 T C -1.216 173.582 174.700 0.163 0.000 1.052 66 T CA -0.722 61.559 62.100 0.302 0.000 0.996 66 T CB 1.380 70.356 68.868 0.179 0.000 1.070 66 T HN 0.439 nan 8.240 nan 0.000 0.465 67 F N 2.395 122.157 119.950 -0.313 0.000 2.404 67 F HA 0.606 5.133 4.527 0.000 0.000 0.354 67 F C -0.277 175.441 175.800 -0.137 0.000 1.122 67 F CA -0.255 57.452 58.000 -0.489 0.000 1.080 67 F CB 1.368 39.639 39.000 -1.214 0.000 1.131 67 F HN 0.723 nan 8.300 nan 0.000 0.471 68 T N 6.084 120.304 114.554 -0.557 0.000 2.779 68 T HA 0.311 4.661 4.350 0.000 0.000 0.280 68 T C -0.607 173.807 174.700 -0.477 0.000 0.987 68 T CA -0.901 60.993 62.100 -0.343 0.000 0.966 68 T CB 1.038 69.826 68.868 -0.135 0.000 0.933 68 T HN 0.424 nan 8.240 nan 0.000 0.442 69 K N 2.632 122.900 120.400 -0.219 0.000 2.273 69 K HA 0.218 4.538 4.320 0.000 0.000 0.287 69 K C 1.116 177.707 176.600 -0.015 0.000 1.089 69 K CA -0.299 55.931 56.287 -0.095 0.000 0.909 69 K CB 0.358 32.876 32.500 0.030 0.000 1.123 69 K HN 0.706 nan 8.250 nan 0.000 0.473 70 T N -1.668 112.909 114.554 0.039 0.000 3.219 70 T HA 0.046 4.397 4.350 0.000 0.000 0.249 70 T C 0.561 175.311 174.700 0.083 0.000 1.099 70 T CA -0.309 61.840 62.100 0.081 0.000 0.988 70 T CB 0.005 68.962 68.868 0.148 0.000 0.999 70 T HN 0.362 nan 8.240 nan 0.000 0.550 71 S N -0.581 115.177 115.700 0.095 0.000 2.656 71 S HA 0.304 4.774 4.470 0.000 0.000 0.265 71 S C -1.168 173.488 174.600 0.094 0.000 1.110 71 S CA -0.586 57.665 58.200 0.084 0.000 0.821 71 S CB 0.783 64.040 63.200 0.094 0.000 1.099 71 S HN -0.011 nan 8.310 nan 0.000 0.471 72 Q N 0.640 120.487 119.800 0.078 0.000 2.280 72 Q HA 0.450 4.790 4.340 0.000 0.000 0.202 72 Q C 0.489 176.546 176.000 0.096 0.000 0.903 72 Q CA 0.516 56.361 55.803 0.071 0.000 0.948 72 Q CB 0.223 28.989 28.738 0.046 0.000 1.058 72 Q HN 0.509 nan 8.270 nan 0.000 0.493 73 K N -1.403 119.091 120.400 0.157 0.000 2.582 73 K HA 0.208 4.528 4.320 0.000 0.000 0.204 73 K C -1.038 175.793 176.600 0.385 0.000 1.221 73 K CA -0.132 56.296 56.287 0.235 0.000 1.048 73 K CB 1.122 33.737 32.500 0.193 0.000 1.011 73 K HN -0.012 nan 8.250 nan 0.000 0.597 74 F N 0.006 120.037 119.950 0.135 0.000 2.581 74 F HA 0.624 5.151 4.527 -0.000 0.000 0.311 74 F C -0.542 175.304 175.800 0.076 0.000 1.113 74 F CA -0.546 57.512 58.000 0.096 0.000 0.935 74 F CB 2.110 41.056 39.000 -0.089 0.000 1.232 74 F HN -0.059 nan 8.300 nan 0.000 0.445 75 G N 3.513 112.091 108.800 -0.370 0.000 2.690 75 G HA2 0.613 4.573 3.960 0.000 0.000 0.291 75 G HA3 0.613 4.573 3.960 0.000 0.000 0.291 75 G C -2.303 172.271 174.900 -0.543 0.000 1.403 75 G CA -0.785 44.065 45.100 -0.416 0.000 0.864 75 G HN 0.817 nan 8.290 nan 0.000 0.480 76 Q N -1.384 118.038 119.800 -0.630 0.000 2.534 76 Q HA 0.728 5.068 4.340 0.000 0.000 0.290 76 Q C -1.850 174.222 176.000 0.120 0.000 0.991 76 Q CA -1.258 54.505 55.803 -0.068 0.000 0.783 76 Q CB 2.483 31.329 28.738 0.180 0.000 1.470 76 Q HN 1.109 nan 8.270 nan 0.000 0.406 77 W N 0.093 121.500 121.300 0.178 0.000 3.363 77 W HA 0.827 5.487 4.660 -0.000 0.000 0.306 77 W C -2.041 174.653 176.519 0.292 0.000 1.253 77 W CA -0.751 56.733 57.345 0.232 0.000 1.195 77 W CB 0.927 30.617 29.460 0.383 0.000 1.366 77 W HN 0.844 nan 8.180 nan 0.000 0.551 78 A N 2.912 125.934 122.820 0.335 0.000 2.310 78 A HA 0.513 4.833 4.320 0.000 0.000 0.299 78 A C -1.016 176.743 177.584 0.291 0.000 1.147 78 A CA -0.271 51.861 52.037 0.159 0.000 0.818 78 A CB 0.947 20.021 19.000 0.123 0.000 1.096 78 A HN 0.618 nan 8.150 nan 0.000 0.495 79 D N 1.819 122.303 120.400 0.140 0.000 2.440 79 D HA 0.337 4.977 4.640 0.000 0.000 0.252 79 D C 0.683 177.057 176.300 0.123 0.000 1.180 79 D CA -0.206 53.942 54.000 0.247 0.000 0.894 79 D CB 1.331 42.344 40.800 0.356 0.000 1.111 79 D HN 0.293 nan 8.370 nan 0.000 0.544 80 S N 2.913 118.694 115.700 0.135 0.000 2.368 80 S HA -0.130 4.340 4.470 0.000 0.000 0.225 80 S C 1.844 176.492 174.600 0.079 0.000 1.030 80 S CA 0.528 58.779 58.200 0.085 0.000 0.999 80 S CB 0.200 63.453 63.200 0.089 0.000 0.844 80 S HN 0.449 nan 8.310 nan 0.000 0.459 81 R N 1.721 122.288 120.500 0.112 0.000 2.082 81 R HA 0.028 4.368 4.340 0.000 0.000 0.234 81 R C 2.389 178.742 176.300 0.089 0.000 1.136 81 R CA 1.793 57.953 56.100 0.101 0.000 0.935 81 R CB -1.285 29.090 30.300 0.125 0.000 0.842 81 R HN 0.449 nan 8.270 nan 0.000 0.430 82 A N 0.658 123.548 122.820 0.116 0.000 2.119 82 A HA -0.091 4.229 4.320 0.000 0.000 0.217 82 A C 0.478 178.068 177.584 0.010 0.000 1.153 82 A CA 0.751 52.842 52.037 0.090 0.000 0.692 82 A CB -0.445 18.657 19.000 0.170 0.000 0.799 82 A HN 0.573 nan 8.150 nan 0.000 0.458 83 N N -1.005 117.694 118.700 -0.001 0.000 2.610 83 N HA -0.147 4.593 4.740 0.000 0.000 0.271 83 N C -0.391 175.047 175.510 -0.121 0.000 1.146 83 N CA 1.342 54.367 53.050 -0.043 0.000 0.711 83 N CB -1.557 36.915 38.487 -0.025 0.000 0.883 83 N HN 0.793 nan 8.380 nan 0.000 0.548 84 T N -0.719 113.713 114.554 -0.204 0.000 2.843 84 T HA 0.479 4.829 4.350 0.000 0.000 0.337 84 T C -1.570 172.835 174.700 -0.492 0.000 1.754 84 T CA -0.153 61.733 62.100 -0.356 0.000 1.052 84 T CB 0.656 69.244 68.868 -0.467 0.000 1.588 84 T HN 0.193 nan 8.240 nan 0.000 0.493 85 V N 3.576 123.202 119.914 -0.480 0.000 2.483 85 V HA 0.709 4.829 4.120 0.000 0.000 0.295 85 V C -0.739 175.107 176.094 -0.414 0.000 1.035 85 V CA -0.641 61.417 62.300 -0.404 0.000 0.896 85 V CB 1.163 32.819 31.823 -0.278 0.000 0.986 85 V HN 0.767 nan 8.190 nan 0.000 0.447 86 F N 1.915 121.694 119.950 -0.284 0.000 2.443 86 F HA 0.797 5.324 4.527 -0.000 0.000 0.335 86 F C 0.754 176.488 175.800 -0.111 0.000 1.104 86 F CA -0.606 57.209 58.000 -0.309 0.000 1.013 86 F CB 2.082 40.469 39.000 -1.021 0.000 1.136 86 F HN 0.572 nan 8.300 nan 0.000 0.470 87 G N 3.353 112.272 108.800 0.197 0.000 2.617 87 G HA2 0.690 4.650 3.960 0.000 0.000 0.306 87 G HA3 0.690 4.650 3.960 0.000 0.000 0.306 87 G C -1.743 172.974 174.900 -0.305 0.000 1.360 87 G CA -0.670 44.249 45.100 -0.303 0.000 0.983 87 G HN 0.542 nan 8.290 nan 0.000 0.496 88 L N 1.653 122.537 121.223 -0.564 0.000 2.341 88 L HA 0.688 5.028 4.340 0.000 0.000 0.278 88 L C 0.576 177.105 176.870 -0.569 0.000 1.005 88 L CA -0.975 53.606 54.840 -0.432 0.000 0.818 88 L CB 2.369 44.174 42.059 -0.423 0.000 1.259 88 L HN 0.627 nan 8.230 nan 0.000 0.418 89 G N 2.347 111.043 108.800 -0.174 0.000 2.370 89 G HA2 0.621 4.581 3.960 0.000 0.000 0.317 89 G HA3 0.621 4.581 3.960 0.000 0.000 0.317 89 G C -1.059 173.810 174.900 -0.053 0.000 1.162 89 G CA -0.206 44.977 45.100 0.138 0.000 0.922 89 G HN 0.234 nan 8.290 nan 0.000 0.454 90 F N 1.023 121.053 119.950 0.133 0.000 2.440 90 F HA 0.365 4.893 4.527 0.001 0.000 0.328 90 F C 1.678 177.550 175.800 0.120 0.000 1.070 90 F CA -0.623 57.447 58.000 0.115 0.000 1.011 90 F CB 2.286 41.339 39.000 0.087 0.000 1.226 90 F HN 0.479 nan 8.300 nan 0.000 0.491 91 S N -1.040 114.837 115.700 0.296 0.000 2.558 91 S HA 0.171 4.641 4.470 0.000 0.000 0.217 91 S C 0.159 174.860 174.600 0.170 0.000 0.975 91 S CA 0.354 58.669 58.200 0.193 0.000 0.912 91 S CB -0.526 62.766 63.200 0.154 0.000 0.776 91 S HN 0.613 nan 8.310 nan 0.000 0.526 92 S N -0.366 115.458 115.700 0.207 0.000 2.537 92 S HA 0.452 4.922 4.470 0.000 0.000 0.270 92 S C 0.004 174.665 174.600 0.102 0.000 1.142 92 S CA -0.831 57.449 58.200 0.134 0.000 0.870 92 S CB 1.337 64.601 63.200 0.107 0.000 1.112 92 S HN 0.103 nan 8.310 nan 0.000 0.466 93 E N 0.833 121.070 120.200 0.062 0.000 2.118 93 E HA -0.120 4.230 4.350 0.000 0.000 0.195 93 E C 1.698 178.286 176.600 -0.020 0.000 0.992 93 E CA 1.031 57.444 56.400 0.022 0.000 0.804 93 E CB -0.130 29.586 29.700 0.026 0.000 0.741 93 E HN 0.566 nan 8.360 nan 0.000 0.458 94 L N 1.356 122.583 121.223 0.005 0.000 2.042 94 L HA -0.267 4.073 4.340 0.000 0.000 0.210 94 L C 2.074 178.933 176.870 -0.018 0.000 1.076 94 L CA 1.887 56.728 54.840 0.001 0.000 0.749 94 L CB -0.533 41.542 42.059 0.028 0.000 0.893 94 L HN 0.223 nan 8.230 nan 0.000 0.432 95 Q N -0.494 119.301 119.800 -0.008 0.000 2.020 95 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 95 Q C 2.205 177.945 176.000 -0.433 0.000 0.982 95 Q CA 1.921 57.714 55.803 -0.016 0.000 0.838 95 Q CB -0.274 28.600 28.738 0.227 0.000 0.899 95 Q HN 0.467 nan 8.270 nan 0.000 0.423 96 L N 0.432 121.165 121.223 -0.815 0.000 2.043 96 L HA -0.226 4.115 4.340 0.000 0.000 0.212 96 L C 2.121 178.799 176.870 -0.320 0.000 1.075 96 L CA 1.901 56.163 54.840 -0.963 0.000 0.752 96 L CB -0.596 41.196 42.059 -0.445 0.000 0.891 96 L HN 0.160 nan 8.230 nan 0.000 0.432 97 T N -0.284 114.164 114.554 -0.176 0.000 2.746 97 T HA -0.148 4.202 4.350 0.000 0.000 0.267 97 T C 1.837 176.461 174.700 -0.127 0.000 1.039 97 T CA 1.563 63.607 62.100 -0.093 0.000 1.142 97 T CB -0.145 68.688 68.868 -0.058 0.000 0.866 97 T HN 0.366 nan 8.240 nan 0.000 0.444 98 K N 0.250 120.577 120.400 -0.120 0.000 2.155 98 K HA 0.050 4.370 4.320 0.000 0.000 0.203 98 K C 2.000 178.324 176.600 -0.460 0.000 1.052 98 K CA 0.705 56.874 56.287 -0.195 0.000 0.948 98 K CB -0.349 32.163 32.500 0.020 0.000 0.728 98 K HN 0.351 nan 8.250 nan 0.000 0.448 99 F N 2.056 121.766 119.950 -0.400 0.000 2.146 99 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 99 F C 2.256 177.772 175.800 -0.473 0.000 1.096 99 F CA 1.286 59.058 58.000 -0.380 0.000 1.275 99 F CB -0.159 38.788 39.000 -0.088 0.000 1.008 99 F HN -0.042 nan 8.300 nan 0.000 0.480 100 A N -0.384 122.266 122.820 -0.284 0.000 1.969 100 A HA -0.162 4.158 4.320 0.000 0.000 0.218 100 A C 2.135 179.566 177.584 -0.255 0.000 1.169 100 A CA 1.680 53.532 52.037 -0.309 0.000 0.635 100 A CB -0.798 18.252 19.000 0.084 0.000 0.810 100 A HN 0.541 nan 8.150 nan 0.000 0.445 101 E N -0.321 119.697 120.200 -0.303 0.000 2.028 101 E HA -0.162 4.188 4.350 0.000 0.000 0.191 101 E C 1.883 178.224 176.600 -0.431 0.000 0.988 101 E CA 0.991 57.212 56.400 -0.298 0.000 0.799 101 E CB -0.028 29.498 29.700 -0.289 0.000 0.755 101 E HN 0.246 nan 8.360 nan 0.000 0.447 102 K N 0.259 120.242 120.400 -0.696 0.000 2.103 102 K HA -0.170 4.150 4.320 0.000 0.000 0.207 102 K C 1.953 178.048 176.600 -0.842 0.000 1.048 102 K CA 0.875 56.605 56.287 -0.929 0.000 0.930 102 K CB -0.577 31.027 32.500 -1.493 0.000 0.716 102 K HN 0.148 nan 8.250 nan 0.000 0.444 103 F N 2.183 121.635 119.950 -0.830 0.000 2.095 103 F HA -0.286 4.241 4.527 0.000 0.000 0.298 103 F C 2.714 178.289 175.800 -0.376 0.000 1.104 103 F CA 1.861 59.528 58.000 -0.555 0.000 1.232 103 F CB -0.246 38.406 39.000 -0.581 0.000 0.987 103 F HN 0.074 nan 8.300 nan 0.000 0.475 104 Q N 0.762 120.537 119.800 -0.042 0.000 2.020 104 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 104 Q C 2.085 177.975 176.000 -0.184 0.000 0.982 104 Q CA 2.336 58.111 55.803 -0.047 0.000 0.838 104 Q CB -0.413 28.295 28.738 -0.050 0.000 0.899 104 Q HN 0.571 nan 8.270 nan 0.000 0.423 105 E N -0.863 119.167 120.200 -0.283 0.000 2.033 105 E HA -0.202 4.148 4.350 0.000 0.000 0.199 105 E C 2.040 178.397 176.600 -0.404 0.000 1.011 105 E CA 1.646 57.854 56.400 -0.321 0.000 0.815 105 E CB -0.326 29.149 29.700 -0.375 0.000 0.755 105 E HN 0.176 nan 8.360 nan 0.000 0.451 106 V N 1.244 120.815 119.914 -0.572 0.000 2.317 106 V HA -0.326 3.794 4.120 0.000 0.000 0.251 106 V C 2.478 178.289 176.094 -0.473 0.000 1.065 106 V CA 2.207 64.074 62.300 -0.722 0.000 1.049 106 V CB -0.526 30.830 31.823 -0.779 0.000 0.651 106 V HN 0.239 nan 8.190 nan 0.000 0.450 107 R N -0.300 119.986 120.500 -0.357 0.000 2.092 107 R HA -0.158 4.182 4.340 0.000 0.000 0.231 107 R C 2.253 178.473 176.300 -0.133 0.000 1.119 107 R CA 1.663 57.639 56.100 -0.206 0.000 0.970 107 R CB -0.140 30.094 30.300 -0.110 0.000 0.864 107 R HN 0.648 nan 8.270 nan 0.000 0.440 108 E N -0.400 119.711 120.200 -0.149 0.000 2.204 108 E HA -0.127 4.223 4.350 0.000 0.000 0.194 108 E C 1.587 178.122 176.600 -0.109 0.000 0.989 108 E CA 0.912 57.248 56.400 -0.108 0.000 0.824 108 E CB 0.059 29.692 29.700 -0.111 0.000 0.756 108 E HN 0.399 nan 8.360 nan 0.000 0.477 109 A N 0.947 123.668 122.820 -0.164 0.000 2.169 109 A HA 0.213 4.533 4.320 0.000 0.000 0.212 109 A C 2.146 179.717 177.584 -0.022 0.000 1.153 109 A CA 0.863 52.827 52.037 -0.120 0.000 0.756 109 A CB -0.015 18.853 19.000 -0.220 0.000 0.813 109 A HN 0.234 nan 8.150 nan 0.000 0.471 110 A N -0.261 122.544 122.820 -0.025 0.000 2.178 110 A HA 0.212 4.532 4.320 0.000 0.000 0.211 110 A C 1.420 179.019 177.584 0.024 0.000 1.157 110 A CA -0.213 51.847 52.037 0.039 0.000 0.780 110 A CB -0.100 18.921 19.000 0.035 0.000 0.828 110 A HN 0.512 nan 8.150 nan 0.000 0.476 111 R N 0.000 120.500 120.500 0.000 0.000 2.786 111 R HA 0.000 4.340 4.340 0.000 0.000 0.208 111 R CA 0.000 56.103 56.100 0.005 0.000 0.921 111 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535