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 1smo_1_A DATA FIRST_RESID 21 DATA SEQUENCE ATKLTEEKYE LKEGQTLDVK cDYTLEKFAS SQKAWQIIRD GEMPKTLACT DATA SEQUENCE ERPSKNSHPV QVGRIILEDY HDHGLLRVRM VNLQVEDSGL YQcVIYQPPK DATA SEQUENCE EPHMLFDRIR LVV 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.579 177.584 -0.008 0.000 1.274 21 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 21 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 22 T N 2.003 116.557 114.554 0.000 0.000 2.792 22 T HA 0.684 5.034 4.350 0.001 0.000 0.280 22 T C -0.677 174.031 174.700 0.014 0.000 0.990 22 T CA -0.526 61.579 62.100 0.007 0.000 0.960 22 T CB 1.003 69.878 68.868 0.011 0.000 0.939 22 T HN 0.551 nan 8.240 nan 0.000 0.439 23 K N 2.166 122.581 120.400 0.023 0.000 2.512 23 K HA 0.476 4.797 4.320 0.001 0.000 0.263 23 K C -0.466 176.169 176.600 0.060 0.000 0.966 23 K CA -0.882 55.426 56.287 0.034 0.000 0.851 23 K CB 2.303 34.821 32.500 0.030 0.000 1.395 23 K HN 0.452 nan 8.250 nan 0.000 0.440 24 L N 1.422 122.682 121.223 0.061 0.000 2.514 24 L HA -0.007 4.334 4.340 0.001 0.000 0.280 24 L C 1.612 178.559 176.870 0.127 0.000 1.223 24 L CA 0.318 55.205 54.840 0.079 0.000 0.864 24 L CB 0.040 42.135 42.059 0.060 0.000 1.118 24 L HN 0.699 nan 8.230 nan 0.000 0.494 25 T N 0.285 114.932 114.554 0.156 0.000 2.833 25 T HA -0.128 4.222 4.350 0.001 0.000 0.269 25 T C 0.672 175.465 174.700 0.154 0.000 1.054 25 T CA 1.000 63.237 62.100 0.229 0.000 1.135 25 T CB -0.258 68.680 68.868 0.118 0.000 0.869 25 T HN 0.729 nan 8.240 nan 0.000 0.466 26 E N 1.734 121.992 120.200 0.096 0.000 2.343 26 E HA 0.377 4.727 4.350 0.001 0.000 0.269 26 E C -0.549 176.125 176.600 0.125 0.000 1.047 26 E CA -0.565 55.894 56.400 0.098 0.000 0.874 26 E CB 0.906 30.647 29.700 0.068 0.000 1.033 26 E HN 0.065 nan 8.360 nan 0.000 0.409 27 E N 2.035 122.337 120.200 0.169 0.000 2.187 27 E HA 0.218 4.568 4.350 0.001 0.000 0.268 27 E C -1.366 175.351 176.600 0.195 0.000 0.896 27 E CA -0.820 55.672 56.400 0.155 0.000 0.766 27 E CB 1.516 31.334 29.700 0.196 0.000 1.142 27 E HN 0.444 nan 8.360 nan 0.000 0.408 28 K N 3.742 124.176 120.400 0.058 0.000 2.234 28 K HA 0.252 4.572 4.320 0.001 0.000 0.282 28 K C -1.307 175.266 176.600 -0.046 0.000 1.039 28 K CA -0.486 55.847 56.287 0.077 0.000 0.928 28 K CB 0.466 32.982 32.500 0.028 0.000 1.039 28 K HN 0.517 nan 8.250 nan 0.000 0.470 29 Y N 2.479 122.814 120.300 0.058 0.000 2.338 29 Y HA 0.200 4.750 4.550 0.001 0.000 0.328 29 Y C -0.581 175.346 175.900 0.045 0.000 0.965 29 Y CA -0.710 57.419 58.100 0.049 0.000 1.208 29 Y CB 1.696 40.189 38.460 0.054 0.000 1.132 29 Y HN 0.513 nan 8.280 nan 0.000 0.469 30 E N 5.333 125.602 120.200 0.116 0.000 2.081 30 E HA 0.581 4.932 4.350 0.001 0.000 0.276 30 E C -1.007 175.644 176.600 0.085 0.000 0.950 30 E CA -0.323 56.129 56.400 0.087 0.000 0.776 30 E CB 1.466 31.193 29.700 0.044 0.000 1.094 30 E HN 0.533 nan 8.360 nan 0.000 0.402 31 L N 2.130 123.405 121.223 0.086 0.000 2.303 31 L HA 0.552 4.892 4.340 0.001 0.000 0.256 31 L C -0.441 176.459 176.870 0.050 0.000 1.034 31 L CA -1.196 53.685 54.840 0.069 0.000 0.832 31 L CB 1.761 43.866 42.059 0.077 0.000 1.403 31 L HN 0.242 nan 8.230 nan 0.000 0.419 32 K N 0.020 120.443 120.400 0.038 0.000 2.221 32 K HA 0.377 4.698 4.320 0.001 0.000 0.243 32 K C -0.951 175.664 176.600 0.026 0.000 0.968 32 K CA -0.742 55.563 56.287 0.030 0.000 0.846 32 K CB 1.280 33.794 32.500 0.024 0.000 1.141 32 K HN 0.326 nan 8.250 nan 0.000 0.434 33 E N 0.292 120.506 120.200 0.024 0.000 2.608 33 E HA 0.001 4.351 4.350 0.001 0.000 0.259 33 E C 0.685 177.295 176.600 0.015 0.000 0.951 33 E CA 1.369 57.782 56.400 0.020 0.000 0.945 33 E CB 0.177 29.888 29.700 0.019 0.000 0.916 33 E HN 0.810 nan 8.360 nan 0.000 0.477 34 G N 2.611 111.418 108.800 0.012 0.000 2.234 34 G HA2 -0.277 3.684 3.960 0.001 0.000 0.235 34 G HA3 -0.277 3.684 3.960 0.001 0.000 0.235 34 G C 0.292 175.194 174.900 0.004 0.000 0.997 34 G CA -0.047 45.058 45.100 0.007 0.000 0.623 34 G HN 0.507 nan 8.290 nan 0.000 0.514 35 Q N 0.130 119.934 119.800 0.007 0.000 2.222 35 Q HA 0.614 4.954 4.340 0.001 0.000 0.211 35 Q C -0.479 175.517 176.000 -0.007 0.000 1.013 35 Q CA 0.091 55.896 55.803 0.005 0.000 0.993 35 Q CB 0.891 29.638 28.738 0.015 0.000 1.151 35 Q HN 0.172 nan 8.270 nan 0.000 0.544 36 T N 1.404 115.950 114.554 -0.014 0.000 2.792 36 T HA 0.340 4.690 4.350 0.001 0.000 0.280 36 T C -0.948 173.722 174.700 -0.048 0.000 0.990 36 T CA -0.612 61.465 62.100 -0.039 0.000 0.960 36 T CB 0.695 69.537 68.868 -0.043 0.000 0.939 36 T HN 0.275 nan 8.240 nan 0.000 0.439 37 L N 3.785 124.954 121.223 -0.091 0.000 2.360 37 L HA 0.531 4.871 4.340 0.001 0.000 0.276 37 L C -0.444 176.306 176.870 -0.200 0.000 1.121 37 L CA 0.207 54.958 54.840 -0.147 0.000 0.845 37 L CB 0.447 42.380 42.059 -0.210 0.000 1.143 37 L HN 0.475 nan 8.230 nan 0.000 0.452 38 D N 4.577 124.872 120.400 -0.175 0.000 2.476 38 D HA 0.441 5.081 4.640 0.001 0.000 0.251 38 D C -1.245 174.958 176.300 -0.160 0.000 1.291 38 D CA -0.132 53.770 54.000 -0.164 0.000 0.939 38 D CB 1.411 42.166 40.800 -0.075 0.000 1.221 38 D HN 0.406 nan 8.370 nan 0.000 0.567 39 V N 0.272 120.043 119.914 -0.239 0.000 3.001 39 V HA 0.736 4.856 4.120 0.001 0.000 0.314 39 V C -0.582 175.438 176.094 -0.123 0.000 1.099 39 V CA -0.897 61.298 62.300 -0.174 0.000 0.989 39 V CB 2.201 33.863 31.823 -0.268 0.000 1.040 39 V HN 0.248 nan 8.190 nan 0.000 0.434 40 K N 1.287 121.672 120.400 -0.025 0.000 2.259 40 K HA 0.757 5.078 4.320 0.001 0.000 0.252 40 K C -1.613 175.018 176.600 0.053 0.000 0.936 40 K CA -0.436 55.853 56.287 0.002 0.000 0.810 40 K CB 2.032 34.557 32.500 0.041 0.000 1.143 40 K HN 0.835 nan 8.250 nan 0.000 0.427 41 c N 2.177 120.818 118.600 0.068 0.000 2.386 41 c HA 0.199 4.770 4.570 0.001 0.000 0.318 41 c C -0.259 173.935 174.090 0.174 0.000 1.128 41 c CA -1.007 55.399 56.329 0.129 0.000 1.438 41 c CB -0.070 42.518 42.510 0.131 0.000 1.987 41 c HN 0.844 nan 8.230 nan 0.000 0.426 42 D N 2.104 122.597 120.400 0.154 0.000 2.414 42 D HA 0.404 5.044 4.640 0.001 0.000 0.242 42 D C -0.380 176.062 176.300 0.235 0.000 1.129 42 D CA 0.530 54.603 54.000 0.122 0.000 0.885 42 D CB 0.484 41.338 40.800 0.090 0.000 1.198 42 D HN 0.618 nan 8.370 nan 0.000 0.437 43 Y N -1.106 119.295 120.300 0.168 0.000 2.644 43 Y HA 0.491 5.041 4.550 0.001 0.000 0.338 43 Y C -0.794 175.249 175.900 0.240 0.000 1.119 43 Y CA -1.308 56.931 58.100 0.231 0.000 1.060 43 Y CB 0.618 39.221 38.460 0.239 0.000 1.294 43 Y HN 0.115 nan 8.280 nan 0.000 0.472 44 T N 3.712 118.577 114.554 0.520 0.000 2.743 44 T HA 0.096 4.446 4.350 0.001 0.000 0.290 44 T C 1.025 175.895 174.700 0.285 0.000 0.908 44 T CA -0.191 62.073 62.100 0.273 0.000 1.092 44 T CB 0.519 69.498 68.868 0.185 0.000 0.882 44 T HN 0.747 nan 8.240 nan 0.000 0.531 45 L N 4.396 125.673 121.223 0.089 0.000 2.012 45 L HA -0.095 4.245 4.340 0.001 0.000 0.210 45 L C 2.094 179.008 176.870 0.074 0.000 1.073 45 L CA 1.997 56.898 54.840 0.102 0.000 0.748 45 L CB -0.317 41.737 42.059 -0.008 0.000 0.891 45 L HN 0.523 nan 8.230 nan 0.000 0.431 46 E N -0.601 119.594 120.200 -0.009 0.000 2.268 46 E HA -0.146 4.204 4.350 0.001 0.000 0.195 46 E C 2.038 178.554 176.600 -0.140 0.000 0.995 46 E CA 0.960 57.323 56.400 -0.061 0.000 0.836 46 E CB -0.064 29.600 29.700 -0.060 0.000 0.763 46 E HN 0.494 nan 8.360 nan 0.000 0.491 47 K N -0.988 119.256 120.400 -0.260 0.000 2.242 47 K HA 0.113 4.434 4.320 0.001 0.000 0.200 47 K C 0.328 176.585 176.600 -0.571 0.000 1.050 47 K CA 0.603 56.523 56.287 -0.611 0.000 0.981 47 K CB 0.350 32.106 32.500 -1.241 0.000 0.795 47 K HN 0.088 nan 8.250 nan 0.000 0.477 48 F N -0.874 119.122 119.950 0.077 0.000 2.838 48 F HA 0.365 4.893 4.527 0.001 0.000 0.329 48 F C 1.459 177.207 175.800 -0.087 0.000 1.116 48 F CA -0.743 57.240 58.000 -0.028 0.000 1.155 48 F CB -0.086 38.846 39.000 -0.113 0.000 1.106 48 F HN -0.139 nan 8.300 nan 0.000 0.538 49 A N -0.030 122.876 122.820 0.143 0.000 1.903 49 A HA -0.214 4.106 4.320 0.001 0.000 0.219 49 A C 2.260 179.746 177.584 -0.162 0.000 1.191 49 A CA 2.636 54.628 52.037 -0.075 0.000 0.638 49 A CB -0.917 17.871 19.000 -0.355 0.000 0.823 49 A HN 0.253 nan 8.150 nan 0.000 0.451 50 S N -0.029 115.623 115.700 -0.080 0.000 2.558 50 S HA 0.092 4.562 4.470 0.001 0.000 0.217 50 S C 0.939 175.560 174.600 0.035 0.000 0.975 50 S CA 0.373 58.572 58.200 -0.002 0.000 0.912 50 S CB -0.319 62.882 63.200 0.001 0.000 0.776 50 S HN 0.777 nan 8.310 nan 0.000 0.526 51 S N 1.689 117.410 115.700 0.035 0.000 2.560 51 S HA 0.156 4.626 4.470 0.001 0.000 0.284 51 S C -0.189 174.391 174.600 -0.032 0.000 1.327 51 S CA -0.616 57.605 58.200 0.035 0.000 1.055 51 S CB 0.432 63.675 63.200 0.071 0.000 0.868 51 S HN 0.454 nan 8.310 nan 0.000 0.506 52 Q N 1.635 121.425 119.800 -0.017 0.000 2.337 52 Q HA 0.245 4.585 4.340 0.001 0.000 0.270 52 Q C -0.665 175.141 176.000 -0.324 0.000 1.002 52 Q CA 0.261 56.005 55.803 -0.098 0.000 0.888 52 Q CB 0.398 29.152 28.738 0.027 0.000 1.222 52 Q HN 0.692 nan 8.270 nan 0.000 0.400 53 K N 1.350 121.521 120.400 -0.383 0.000 2.443 53 K HA 0.871 5.192 4.320 0.001 0.000 0.251 53 K C -1.600 174.738 176.600 -0.437 0.000 0.972 53 K CA -0.963 55.059 56.287 -0.442 0.000 0.833 53 K CB 2.129 34.460 32.500 -0.283 0.000 1.317 53 K HN 0.622 nan 8.250 nan 0.000 0.441 54 A N 1.047 123.659 122.820 -0.348 0.000 2.572 54 A HA 0.494 4.814 4.320 0.001 0.000 0.295 54 A C -2.224 175.404 177.584 0.072 0.000 1.072 54 A CA -0.720 51.222 52.037 -0.158 0.000 0.691 54 A CB 1.281 20.163 19.000 -0.197 0.000 1.291 54 A HN 0.789 nan 8.150 nan 0.000 0.404 55 W N 2.727 123.981 121.300 -0.077 0.000 2.376 55 W HA 0.512 5.172 4.660 0.000 0.000 0.312 55 W C -1.212 175.330 176.519 0.038 0.000 1.060 55 W CA -0.219 57.112 57.345 -0.023 0.000 1.221 55 W CB 1.210 30.651 29.460 -0.032 0.000 1.281 55 W HN 0.779 nan 8.180 nan 0.000 0.456 56 Q N 5.648 125.283 119.800 -0.276 0.000 2.377 56 Q HA 0.482 4.823 4.340 0.001 0.000 0.271 56 Q C -0.929 174.796 176.000 -0.458 0.000 1.077 56 Q CA -1.039 54.604 55.803 -0.265 0.000 0.820 56 Q CB 3.705 32.349 28.738 -0.157 0.000 1.347 56 Q HN 0.608 nan 8.270 nan 0.000 0.444 57 I N 1.891 122.229 120.570 -0.387 0.000 2.437 57 I HA 0.384 4.554 4.170 0.001 0.000 0.298 57 I C -1.152 174.730 176.117 -0.391 0.000 0.984 57 I CA -0.931 60.017 61.300 -0.587 0.000 1.214 57 I CB 0.889 38.537 38.000 -0.586 0.000 1.365 57 I HN 0.585 nan 8.210 nan 0.000 0.469 58 I N 7.809 128.135 120.570 -0.407 0.000 2.371 58 I HA 0.393 4.564 4.170 0.001 0.000 0.282 58 I C -0.151 175.831 176.117 -0.225 0.000 1.031 58 I CA -0.373 60.771 61.300 -0.261 0.000 1.180 58 I CB 0.574 38.435 38.000 -0.231 0.000 1.336 58 I HN 0.484 nan 8.210 nan 0.000 0.467 59 R N 3.612 124.007 120.500 -0.174 0.000 2.604 59 R HA 0.402 4.742 4.340 0.001 0.000 0.287 59 R C -0.952 175.288 176.300 -0.100 0.000 0.970 59 R CA -1.115 54.904 56.100 -0.136 0.000 0.946 59 R CB 1.460 31.689 30.300 -0.119 0.000 1.127 59 R HN 0.421 nan 8.270 nan 0.000 0.473 60 D N 0.492 120.843 120.400 -0.081 0.000 2.417 60 D HA 0.191 4.831 4.640 0.001 0.000 0.250 60 D C 1.149 177.417 176.300 -0.054 0.000 1.166 60 D CA 1.219 55.182 54.000 -0.063 0.000 0.881 60 D CB 0.707 41.476 40.800 -0.051 0.000 1.164 60 D HN 0.767 nan 8.370 nan 0.000 0.467 61 G N 1.692 110.463 108.800 -0.049 0.000 2.162 61 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 61 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 61 G C 0.104 174.977 174.900 -0.045 0.000 0.976 61 G CA 0.042 45.117 45.100 -0.042 0.000 0.655 61 G HN 0.546 nan 8.290 nan 0.000 0.533 62 E N -0.630 119.537 120.200 -0.055 0.000 2.299 62 E HA 0.622 4.973 4.350 0.001 0.000 0.265 62 E C 0.370 176.933 176.600 -0.062 0.000 0.911 62 E CA -1.115 55.252 56.400 -0.056 0.000 0.789 62 E CB 1.165 30.829 29.700 -0.061 0.000 1.246 62 E HN 0.244 nan 8.360 nan 0.000 0.427 63 M N 1.923 121.489 119.600 -0.057 0.000 2.248 63 M HA 0.165 4.645 4.480 0.001 0.000 0.337 63 M C -2.146 174.109 176.300 -0.075 0.000 1.121 63 M CA -1.432 53.831 55.300 -0.061 0.000 1.155 63 M CB -0.092 32.476 32.600 -0.053 0.000 1.514 63 M HN 0.125 nan 8.290 nan 0.000 0.452 64 P HA -0.026 nan 4.420 nan 0.000 0.265 64 P C -1.223 176.029 177.300 -0.081 0.000 1.187 64 P CA 0.362 63.400 63.100 -0.103 0.000 0.766 64 P CB 0.339 31.979 31.700 -0.100 0.000 0.820 65 K N 2.023 122.366 120.400 -0.096 0.000 2.450 65 K HA 0.284 4.604 4.320 0.001 0.000 0.257 65 K C -0.750 175.826 176.600 -0.040 0.000 0.953 65 K CA -0.374 55.877 56.287 -0.060 0.000 0.844 65 K CB 0.718 33.177 32.500 -0.067 0.000 1.103 65 K HN 0.296 nan 8.250 nan 0.000 0.429 66 T N 5.293 119.858 114.554 0.018 0.000 2.829 66 T HA 0.087 4.437 4.350 0.001 0.000 0.293 66 T C 1.300 176.042 174.700 0.069 0.000 0.970 66 T CA 0.127 62.267 62.100 0.067 0.000 1.168 66 T CB 0.313 69.268 68.868 0.146 0.000 0.911 66 T HN 0.548 nan 8.240 nan 0.000 0.535 67 L N 2.111 123.394 121.223 0.100 0.000 2.408 67 L HA 0.451 4.791 4.340 0.001 0.000 0.215 67 L C 1.107 178.066 176.870 0.148 0.000 1.081 67 L CA 0.025 54.945 54.840 0.134 0.000 0.840 67 L CB 0.053 42.233 42.059 0.203 0.000 1.002 67 L HN 0.630 nan 8.230 nan 0.000 0.468 68 A N -0.315 122.608 122.820 0.171 0.000 2.574 68 A HA 0.611 4.932 4.320 0.001 0.000 0.297 68 A C -1.072 176.563 177.584 0.086 0.000 1.062 68 A CA -0.719 51.387 52.037 0.115 0.000 0.686 68 A CB 1.175 20.233 19.000 0.097 0.000 1.285 68 A HN 0.208 nan 8.150 nan 0.000 0.403 69 C N 0.105 119.428 119.300 0.039 0.000 2.994 69 C HA 0.948 5.408 4.460 0.001 0.000 0.304 69 C C 0.675 175.648 174.990 -0.029 0.000 1.273 69 C CA -0.030 58.977 59.018 -0.020 0.000 1.537 69 C CB 0.803 28.537 27.740 -0.010 0.000 2.001 69 C HN 1.572 nan 8.230 nan 0.000 0.471 70 T N -0.564 113.948 114.554 -0.070 0.000 2.701 70 T HA 0.342 4.693 4.350 0.001 0.000 0.303 70 T C 0.041 174.735 174.700 -0.011 0.000 1.030 70 T CA 0.072 62.145 62.100 -0.044 0.000 1.010 70 T CB 0.167 68.999 68.868 -0.060 0.000 1.007 70 T HN 0.873 nan 8.240 nan 0.000 0.532 71 E N 0.084 120.291 120.200 0.010 0.000 2.397 71 E HA 0.272 4.622 4.350 0.001 0.000 0.254 71 E C 0.082 176.703 176.600 0.034 0.000 1.231 71 E CA -0.531 55.887 56.400 0.030 0.000 0.954 71 E CB 0.438 30.162 29.700 0.040 0.000 1.024 71 E HN 0.534 nan 8.360 nan 0.000 0.481 72 R N 1.887 122.416 120.500 0.048 0.000 2.422 72 R HA 0.272 4.612 4.340 0.001 0.000 0.307 72 R C -2.355 173.975 176.300 0.051 0.000 1.004 72 R CA -1.586 54.547 56.100 0.055 0.000 0.882 72 R CB 0.641 30.983 30.300 0.071 0.000 1.164 72 R HN 0.369 nan 8.270 nan 0.000 0.489 73 P HA 0.089 nan 4.420 nan 0.000 0.276 73 P C -0.668 176.670 177.300 0.063 0.000 1.252 73 P CA -0.472 62.662 63.100 0.056 0.000 0.802 73 P CB 1.408 33.142 31.700 0.056 0.000 1.035 74 S N 0.822 116.567 115.700 0.075 0.000 2.510 74 S HA 0.093 4.563 4.470 0.001 0.000 0.279 74 S C 0.251 174.927 174.600 0.126 0.000 1.284 74 S CA -0.508 57.743 58.200 0.085 0.000 1.059 74 S CB -0.318 62.941 63.200 0.099 0.000 0.901 74 S HN 0.212 nan 8.310 nan 0.000 0.491 75 K N 4.212 124.626 120.400 0.023 0.000 2.218 75 K HA 0.086 4.406 4.320 0.001 0.000 0.276 75 K C 0.226 176.644 176.600 -0.303 0.000 1.022 75 K CA -0.374 55.869 56.287 -0.074 0.000 0.946 75 K CB 0.412 32.863 32.500 -0.081 0.000 1.000 75 K HN 0.739 nan 8.250 nan 0.000 0.468 76 N N 1.169 119.611 118.700 -0.429 0.000 2.429 76 N HA -0.105 4.635 4.740 0.001 0.000 0.271 76 N C -0.233 175.023 175.510 -0.423 0.000 1.272 76 N CA 0.355 53.038 53.050 -0.613 0.000 0.921 76 N CB 0.222 38.536 38.487 -0.289 0.000 1.128 76 N HN 0.574 nan 8.380 nan 0.000 0.481 77 S N 1.041 116.602 115.700 -0.232 0.000 1.811 77 S HA -0.236 4.235 4.470 0.001 0.000 0.234 77 S C -0.160 174.489 174.600 0.082 0.000 0.947 77 S CA 0.894 59.112 58.200 0.029 0.000 1.485 77 S CB -1.270 61.975 63.200 0.075 0.000 1.892 77 S HN 0.777 nan 8.310 nan 0.000 0.542 78 H N 3.590 122.650 119.070 -0.017 0.000 3.187 78 H HA 0.295 4.851 4.556 0.000 0.000 0.286 78 H C -2.392 172.921 175.328 -0.026 0.000 0.944 78 H CA -0.841 55.199 56.048 -0.013 0.000 1.429 78 H CB -0.605 29.148 29.762 -0.016 0.000 1.483 78 H HN 0.320 nan 8.280 nan 0.000 0.555 79 P HA 0.013 nan 4.420 nan 0.000 0.268 79 P C -0.411 176.894 177.300 0.008 0.000 1.204 79 P CA -0.126 62.986 63.100 0.019 0.000 0.768 79 P CB 0.782 32.485 31.700 0.005 0.000 0.842 80 V N 4.826 124.730 119.914 -0.017 0.000 2.394 80 V HA 0.257 4.377 4.120 0.001 0.000 0.282 80 V C 0.194 176.270 176.094 -0.031 0.000 1.031 80 V CA -0.261 62.029 62.300 -0.016 0.000 0.881 80 V CB 1.000 32.814 31.823 -0.015 0.000 0.982 80 V HN 0.475 nan 8.190 nan 0.000 0.451 81 Q N 3.562 123.350 119.800 -0.021 0.000 2.333 81 Q HA 0.666 5.007 4.340 0.001 0.000 0.268 81 Q C -1.414 174.580 176.000 -0.010 0.000 1.007 81 Q CA -0.587 55.202 55.803 -0.025 0.000 0.810 81 Q CB 2.776 31.500 28.738 -0.024 0.000 1.264 81 Q HN 0.575 nan 8.270 nan 0.000 0.452 82 V N 2.387 122.298 119.914 -0.006 0.000 2.409 82 V HA 0.528 4.648 4.120 0.001 0.000 0.290 82 V C 0.792 176.895 176.094 0.014 0.000 1.017 82 V CA 0.109 62.416 62.300 0.012 0.000 0.841 82 V CB 0.776 32.617 31.823 0.030 0.000 1.003 82 V HN 1.082 nan 8.190 nan 0.000 0.426 83 G N 5.793 114.601 108.800 0.012 0.000 2.660 83 G HA2 -0.335 3.625 3.960 0.001 0.000 0.321 83 G HA3 -0.335 3.625 3.960 0.001 0.000 0.321 83 G C 0.723 175.623 174.900 0.000 0.000 1.246 83 G CA 0.937 46.044 45.100 0.012 0.000 1.000 83 G HN 0.682 nan 8.290 nan 0.000 0.550 84 R N 0.038 120.539 120.500 0.002 0.000 2.388 84 R HA 0.382 4.722 4.340 0.001 0.000 0.247 84 R C 0.532 176.805 176.300 -0.044 0.000 0.931 84 R CA -0.076 56.014 56.100 -0.017 0.000 1.082 84 R CB 0.083 30.378 30.300 -0.008 0.000 1.135 84 R HN 0.425 nan 8.270 nan 0.000 0.525 85 I N 1.510 122.056 120.570 -0.041 0.000 2.385 85 I HA 0.290 4.461 4.170 0.001 0.000 0.294 85 I C -0.108 175.941 176.117 -0.114 0.000 0.988 85 I CA -0.569 60.673 61.300 -0.098 0.000 1.265 85 I CB 1.540 39.513 38.000 -0.045 0.000 1.388 85 I HN -0.117 nan 8.210 nan 0.000 0.480 86 I N 6.817 127.282 120.570 -0.175 0.000 2.439 86 I HA 0.318 4.488 4.170 0.001 0.000 0.285 86 I C -1.037 174.958 176.117 -0.204 0.000 1.021 86 I CA -0.706 60.505 61.300 -0.148 0.000 1.091 86 I CB 1.697 39.625 38.000 -0.121 0.000 1.242 86 I HN 0.236 nan 8.210 nan 0.000 0.439 87 L N 6.458 127.583 121.223 -0.164 0.000 2.317 87 L HA 0.508 4.848 4.340 0.001 0.000 0.281 87 L C -0.269 176.503 176.870 -0.164 0.000 1.024 87 L CA -0.382 54.347 54.840 -0.184 0.000 0.810 87 L CB 1.307 43.285 42.059 -0.135 0.000 1.240 87 L HN 0.540 nan 8.230 nan 0.000 0.427 88 E N 1.499 121.556 120.200 -0.239 0.000 2.263 88 E HA 0.293 4.643 4.350 0.001 0.000 0.268 88 E C -1.476 174.879 176.600 -0.408 0.000 0.884 88 E CA -0.651 55.577 56.400 -0.287 0.000 0.766 88 E CB 2.300 31.792 29.700 -0.347 0.000 1.196 88 E HN 0.304 nan 8.360 nan 0.000 0.416 89 D N 2.679 122.922 120.400 -0.261 0.000 2.454 89 D HA 0.136 4.776 4.640 0.001 0.000 0.225 89 D C -1.266 174.973 176.300 -0.101 0.000 1.081 89 D CA -0.343 53.569 54.000 -0.146 0.000 0.864 89 D CB 0.240 41.017 40.800 -0.038 0.000 1.040 89 D HN 0.402 nan 8.370 nan 0.000 0.517 90 Y N 2.500 122.817 120.300 0.029 0.000 2.452 90 Y HA 0.161 4.711 4.550 0.000 0.000 0.348 90 Y C 1.451 177.422 175.900 0.118 0.000 0.985 90 Y CA -0.596 57.505 58.100 0.001 0.000 1.214 90 Y CB 0.878 39.354 38.460 0.026 0.000 1.136 90 Y HN 0.506 nan 8.280 nan 0.000 0.523 91 H N 0.979 120.145 119.070 0.160 0.000 2.539 91 H HA -0.093 4.464 4.556 0.001 0.000 0.267 91 H C 1.006 176.321 175.328 -0.023 0.000 0.982 91 H CA 0.073 56.169 56.048 0.080 0.000 1.146 91 H CB 0.418 30.219 29.762 0.065 0.000 1.382 91 H HN 0.773 nan 8.280 nan 0.000 0.577 92 D N 0.172 120.585 120.400 0.021 0.000 2.117 92 D HA -0.182 4.458 4.640 0.001 0.000 0.198 92 D C 1.342 177.390 176.300 -0.419 0.000 0.982 92 D CA 1.507 55.357 54.000 -0.250 0.000 0.828 92 D CB -0.215 40.362 40.800 -0.372 0.000 0.967 92 D HN 0.463 nan 8.370 nan 0.000 0.464 93 H N -1.123 117.965 119.070 0.031 0.000 3.360 93 H HA 0.384 4.940 4.556 0.001 0.000 0.262 93 H C 0.771 176.026 175.328 -0.121 0.000 1.149 93 H CA 0.441 56.474 56.048 -0.024 0.000 1.181 93 H CB 1.092 30.849 29.762 -0.009 0.000 1.564 93 H HN 0.327 nan 8.280 nan 0.000 0.565 94 G N 2.003 110.753 108.800 -0.084 0.000 2.623 94 G HA2 -0.134 3.827 3.960 0.001 0.000 0.281 94 G HA3 -0.134 3.827 3.960 0.001 0.000 0.281 94 G C -0.633 173.816 174.900 -0.752 0.000 1.087 94 G CA 0.256 44.964 45.100 -0.654 0.000 1.244 94 G HN 0.364 nan 8.290 nan 0.000 0.544 95 L N 0.844 121.935 121.223 -0.221 0.000 2.493 95 L HA 0.930 5.271 4.340 0.001 0.000 0.265 95 L C -0.974 175.971 176.870 0.125 0.000 0.954 95 L CA -1.841 53.003 54.840 0.007 0.000 0.844 95 L CB 1.890 44.000 42.059 0.085 0.000 1.302 95 L HN 0.488 nan 8.230 nan 0.000 0.405 96 L N 4.055 125.385 121.223 0.178 0.000 2.257 96 L HA 0.609 4.950 4.340 0.001 0.000 0.290 96 L C -0.085 176.710 176.870 -0.125 0.000 1.044 96 L CA -0.037 54.814 54.840 0.018 0.000 0.810 96 L CB 0.728 42.831 42.059 0.073 0.000 1.193 96 L HN 0.918 nan 8.230 nan 0.000 0.425 97 R N 4.360 124.680 120.500 -0.301 0.000 2.312 97 R HA 0.684 5.024 4.340 0.001 0.000 0.311 97 R C -1.653 174.453 176.300 -0.324 0.000 1.004 97 R CA -0.551 55.371 56.100 -0.296 0.000 0.902 97 R CB 1.175 31.258 30.300 -0.363 0.000 1.073 97 R HN 0.542 nan 8.270 nan 0.000 0.457 98 V N 5.347 125.027 119.914 -0.389 0.000 2.487 98 V HA 0.502 4.622 4.120 0.001 0.000 0.298 98 V C -0.181 175.588 176.094 -0.541 0.000 1.028 98 V CA -0.816 61.129 62.300 -0.590 0.000 0.860 98 V CB 1.773 32.945 31.823 -1.084 0.000 0.991 98 V HN 0.800 nan 8.190 nan 0.000 0.427 99 R N 4.218 124.447 120.500 -0.452 0.000 2.637 99 R HA 0.748 5.089 4.340 0.001 0.000 0.291 99 R C -1.010 175.076 176.300 -0.357 0.000 0.963 99 R CA -0.686 55.205 56.100 -0.347 0.000 0.901 99 R CB 2.233 32.408 30.300 -0.209 0.000 1.160 99 R HN 0.624 nan 8.270 nan 0.000 0.457 100 M N 3.671 123.097 119.600 -0.290 0.000 2.085 100 M HA 0.243 4.723 4.480 0.001 0.000 0.309 100 M C -0.272 175.958 176.300 -0.116 0.000 0.947 100 M CA -0.921 54.265 55.300 -0.189 0.000 0.918 100 M CB 1.836 34.331 32.600 -0.175 0.000 1.504 100 M HN 0.383 nan 8.290 nan 0.000 0.420 101 V N 1.033 120.897 119.914 -0.084 0.000 2.997 101 V HA 0.536 4.656 4.120 0.001 0.000 0.311 101 V C 0.661 176.737 176.094 -0.030 0.000 1.066 101 V CA -0.688 61.579 62.300 -0.054 0.000 1.039 101 V CB 1.360 33.154 31.823 -0.047 0.000 1.081 101 V HN 1.021 nan 8.190 nan 0.000 0.467 102 N N 0.865 119.553 118.700 -0.020 0.000 2.688 102 N HA -0.190 4.550 4.740 0.001 0.000 0.258 102 N C -0.448 175.062 175.510 -0.000 0.000 1.016 102 N CA 0.810 53.856 53.050 -0.007 0.000 0.747 102 N CB -1.304 37.180 38.487 -0.005 0.000 0.895 102 N HN 0.801 nan 8.380 nan 0.000 0.543 103 L N 0.552 121.775 121.223 0.000 0.000 2.485 103 L HA 0.022 4.362 4.340 0.001 0.000 0.275 103 L C 1.213 178.096 176.870 0.021 0.000 1.207 103 L CA 0.592 55.438 54.840 0.011 0.000 0.855 103 L CB 0.372 42.438 42.059 0.012 0.000 1.114 103 L HN 0.361 nan 8.230 nan 0.000 0.485 104 Q N 0.935 120.754 119.800 0.032 0.000 2.351 104 Q HA 0.253 4.593 4.340 0.001 0.000 0.273 104 Q C 0.761 176.787 176.000 0.044 0.000 1.077 104 Q CA -0.844 54.980 55.803 0.034 0.000 0.843 104 Q CB 2.347 31.106 28.738 0.034 0.000 1.367 104 Q HN 0.392 nan 8.270 nan 0.000 0.449 105 V N 1.242 121.179 119.914 0.038 0.000 2.392 105 V HA -0.282 3.838 4.120 0.001 0.000 0.249 105 V C 1.331 177.455 176.094 0.049 0.000 1.059 105 V CA 2.113 64.438 62.300 0.042 0.000 1.051 105 V CB -0.385 31.457 31.823 0.031 0.000 0.658 105 V HN 0.761 nan 8.190 nan 0.000 0.455 106 E N -0.354 119.874 120.200 0.046 0.000 2.472 106 E HA -0.167 4.184 4.350 0.001 0.000 0.200 106 E C 1.508 178.153 176.600 0.075 0.000 1.046 106 E CA 0.738 57.167 56.400 0.048 0.000 0.871 106 E CB -0.121 29.602 29.700 0.038 0.000 0.806 106 E HN 0.614 nan 8.360 nan 0.000 0.533 107 D N 0.613 121.072 120.400 0.098 0.000 2.317 107 D HA -0.017 4.623 4.640 0.001 0.000 0.211 107 D C 0.230 176.665 176.300 0.225 0.000 0.966 107 D CA 0.392 54.492 54.000 0.166 0.000 0.876 107 D CB 0.036 40.915 40.800 0.132 0.000 0.927 107 D HN -0.061 nan 8.370 nan 0.000 0.519 108 S N 0.148 115.936 115.700 0.146 0.000 2.558 108 S HA 0.420 4.891 4.470 0.001 0.000 0.293 108 S C 0.783 175.456 174.600 0.120 0.000 1.292 108 S CA 0.339 58.626 58.200 0.145 0.000 1.063 108 S CB 1.183 64.434 63.200 0.085 0.000 0.831 108 S HN 0.435 nan 8.310 nan 0.000 0.499 109 G N 0.847 109.728 108.800 0.134 0.000 2.333 109 G HA2 0.362 4.322 3.960 0.001 0.000 0.288 109 G HA3 0.362 4.322 3.960 0.001 0.000 0.288 109 G C -2.249 172.613 174.900 -0.064 0.000 1.286 109 G CA -0.935 44.131 45.100 -0.056 0.000 0.865 109 G HN 0.644 nan 8.290 nan 0.000 0.506 110 L N 0.322 121.368 121.223 -0.295 0.000 2.313 110 L HA 0.883 5.224 4.340 0.001 0.000 0.283 110 L C -1.370 175.216 176.870 -0.472 0.000 1.013 110 L CA -1.043 53.673 54.840 -0.208 0.000 0.816 110 L CB 0.985 42.950 42.059 -0.157 0.000 1.236 110 L HN 0.584 nan 8.230 nan 0.000 0.419 111 Y N 2.733 122.857 120.300 -0.293 0.000 2.570 111 Y HA 0.696 5.246 4.550 0.001 0.000 0.345 111 Y C -0.464 175.115 175.900 -0.534 0.000 1.014 111 Y CA -0.708 57.024 58.100 -0.614 0.000 1.063 111 Y CB 2.041 39.854 38.460 -1.078 0.000 1.272 111 Y HN 0.620 nan 8.280 nan 0.000 0.477 112 Q N 0.102 119.624 119.800 -0.463 0.000 2.377 112 Q HA 0.678 5.019 4.340 0.001 0.000 0.279 112 Q C -1.872 174.054 176.000 -0.123 0.000 1.049 112 Q CA -0.910 54.750 55.803 -0.238 0.000 0.825 112 Q CB 1.807 30.426 28.738 -0.200 0.000 1.401 112 Q HN 0.654 nan 8.270 nan 0.000 0.404 113 c N 2.192 120.840 118.600 0.079 0.000 2.369 113 c HA 0.758 5.329 4.570 0.001 0.000 0.358 113 c C 0.345 174.415 174.090 -0.033 0.000 1.274 113 c CA -0.321 56.083 56.329 0.125 0.000 1.935 113 c CB 0.107 42.708 42.510 0.150 0.000 2.431 113 c HN 0.596 nan 8.230 nan 0.000 0.545 114 V N 2.313 122.188 119.914 -0.065 0.000 3.040 114 V HA 0.708 4.829 4.120 0.001 0.000 0.312 114 V C -0.756 175.228 176.094 -0.184 0.000 1.115 114 V CA -0.751 61.481 62.300 -0.114 0.000 0.998 114 V CB 1.828 33.627 31.823 -0.041 0.000 1.042 114 V HN 0.714 nan 8.190 nan 0.000 0.433 115 I N 3.221 123.677 120.570 -0.191 0.000 2.362 115 I HA 0.426 4.596 4.170 0.001 0.000 0.289 115 I C -0.876 175.208 176.117 -0.055 0.000 0.994 115 I CA -0.649 60.490 61.300 -0.269 0.000 1.158 115 I CB 1.463 39.147 38.000 -0.527 0.000 1.315 115 I HN 0.612 nan 8.210 nan 0.000 0.451 116 Y N 4.874 125.110 120.300 -0.106 0.000 2.425 116 Y HA 0.161 4.712 4.550 0.001 0.000 0.331 116 Y C 0.698 176.577 175.900 -0.036 0.000 1.157 116 Y CA -1.180 56.887 58.100 -0.056 0.000 1.372 116 Y CB 0.504 38.945 38.460 -0.032 0.000 1.253 116 Y HN 0.515 nan 8.280 nan 0.000 0.536 117 Q N 2.329 122.213 119.800 0.140 0.000 3.007 117 Q HA 0.325 4.666 4.340 0.001 0.000 0.321 117 Q C -3.101 172.937 176.000 0.063 0.000 0.784 117 Q CA -1.799 54.067 55.803 0.105 0.000 0.990 117 Q CB 0.827 29.631 28.738 0.110 0.000 1.493 117 Q HN 0.269 nan 8.270 nan 0.000 0.382 118 P HA 0.074 nan 4.420 nan 0.000 0.269 118 P C -1.671 175.639 177.300 0.016 0.000 1.209 118 P CA -0.498 62.603 63.100 0.002 0.000 0.776 118 P CB 0.711 32.398 31.700 -0.021 0.000 0.876 119 P HA 0.133 nan 4.420 nan 0.000 0.257 119 P C 0.146 177.445 177.300 -0.002 0.000 1.281 119 P CA 0.256 63.353 63.100 -0.005 0.000 0.826 119 P CB 0.534 32.231 31.700 -0.004 0.000 1.237 120 K N 0.839 121.247 120.400 0.013 0.000 2.230 120 K HA 0.123 4.443 4.320 0.001 0.000 0.253 120 K C 0.722 177.328 176.600 0.011 0.000 1.008 120 K CA -0.439 55.860 56.287 0.020 0.000 0.910 120 K CB 0.473 32.997 32.500 0.040 0.000 0.994 120 K HN 0.008 nan 8.250 nan 0.000 0.495 121 E N 1.771 121.981 120.200 0.016 0.000 2.398 121 E HA 0.067 4.418 4.350 0.001 0.000 0.263 121 E C -2.242 174.379 176.600 0.035 0.000 1.046 121 E CA -1.807 54.598 56.400 0.009 0.000 0.908 121 E CB -0.087 29.619 29.700 0.009 0.000 0.963 121 E HN 0.290 nan 8.360 nan 0.000 0.431 122 P HA -0.045 nan 4.420 nan 0.000 0.267 122 P C -0.482 176.858 177.300 0.066 0.000 1.200 122 P CA 0.464 63.615 63.100 0.086 0.000 0.772 122 P CB 0.285 32.060 31.700 0.125 0.000 0.855 123 H N 3.077 122.108 119.070 -0.066 0.000 2.594 123 H HA 0.363 4.919 4.556 0.001 0.000 0.304 123 H C -0.157 175.101 175.328 -0.115 0.000 1.068 123 H CA -0.428 55.561 56.048 -0.098 0.000 1.308 123 H CB 0.202 29.861 29.762 -0.173 0.000 1.409 123 H HN 0.278 nan 8.280 nan 0.000 0.460 124 M N 6.592 125.862 119.600 -0.550 0.000 2.200 124 M HA 0.209 4.689 4.480 0.001 0.000 0.355 124 M C -1.141 174.814 176.300 -0.574 0.000 1.283 124 M CA -0.341 54.677 55.300 -0.470 0.000 1.124 124 M CB 0.293 32.652 32.600 -0.402 0.000 1.625 124 M HN 0.601 nan 8.290 nan 0.000 0.463 125 L N 5.027 126.076 121.223 -0.290 0.000 2.334 125 L HA 0.408 4.749 4.340 0.001 0.000 0.277 125 L C -0.681 176.141 176.870 -0.081 0.000 1.075 125 L CA -0.598 54.189 54.840 -0.089 0.000 0.804 125 L CB 0.748 42.838 42.059 0.051 0.000 1.174 125 L HN 0.588 nan 8.230 nan 0.000 0.438 126 F N 0.619 120.579 119.950 0.017 0.000 2.382 126 F HA 0.180 4.707 4.527 0.000 0.000 0.331 126 F C 0.809 176.654 175.800 0.075 0.000 1.121 126 F CA -0.071 57.954 58.000 0.042 0.000 1.183 126 F CB 0.715 39.742 39.000 0.046 0.000 1.207 126 F HN 0.445 nan 8.300 nan 0.000 0.555 127 D N 1.701 122.260 120.400 0.265 0.000 2.277 127 D HA 0.273 4.913 4.640 0.001 0.000 0.250 127 D C 0.098 176.462 176.300 0.108 0.000 1.032 127 D CA -0.499 53.647 54.000 0.243 0.000 0.947 127 D CB 1.057 42.019 40.800 0.271 0.000 1.159 127 D HN 0.315 nan 8.370 nan 0.000 0.460 128 R N 0.474 120.985 120.500 0.020 0.000 2.738 128 R HA 0.251 4.591 4.340 0.001 0.000 0.268 128 R C -0.138 176.235 176.300 0.121 0.000 1.062 128 R CA -0.225 55.882 56.100 0.012 0.000 1.158 128 R CB 0.620 30.887 30.300 -0.055 0.000 1.046 128 R HN 0.337 nan 8.270 nan 0.000 0.493 129 I N 2.590 123.239 120.570 0.131 0.000 2.382 129 I HA 0.194 4.364 4.170 0.001 0.000 0.285 129 I C -0.065 176.183 176.117 0.218 0.000 1.007 129 I CA -0.832 60.596 61.300 0.213 0.000 1.142 129 I CB 1.322 39.447 38.000 0.208 0.000 1.289 129 I HN 0.407 nan 8.210 nan 0.000 0.453 130 R N 6.280 126.921 120.500 0.235 0.000 2.230 130 R HA 0.426 4.767 4.340 0.001 0.000 0.337 130 R C -1.333 175.110 176.300 0.238 0.000 1.063 130 R CA -0.401 55.812 56.100 0.189 0.000 0.935 130 R CB 0.165 30.544 30.300 0.131 0.000 1.121 130 R HN 0.518 nan 8.270 nan 0.000 0.486 131 L N 5.129 126.501 121.223 0.248 0.000 2.275 131 L HA 0.514 4.854 4.340 0.001 0.000 0.288 131 L C -1.217 175.758 176.870 0.175 0.000 1.046 131 L CA -0.371 54.606 54.840 0.228 0.000 0.805 131 L CB 1.766 43.963 42.059 0.231 0.000 1.193 131 L HN 0.431 nan 8.230 nan 0.000 0.426 132 V N 6.342 126.343 119.914 0.145 0.000 2.409 132 V HA 0.512 4.633 4.120 0.001 0.000 0.290 132 V C -0.047 176.101 176.094 0.089 0.000 1.017 132 V CA -0.518 61.843 62.300 0.103 0.000 0.841 132 V CB 1.517 33.389 31.823 0.082 0.000 1.003 132 V HN 0.630 nan 8.190 nan 0.000 0.426 133 V N 0.000 119.961 119.914 0.078 0.000 2.409 133 V HA 0.000 4.120 4.120 0.001 0.000 0.244 133 V CA 0.000 62.338 62.300 0.063 0.000 1.235 133 V CB 0.000 31.860 31.823 0.062 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556