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_B DATA FIRST_RESID 26 DATA SEQUENCE EEKYELKEGQ TLDVKCDYTL EKFASSQKAW QIIRDGEMPK TLACTERPSK DATA SEQUENCE NSHPVQVGRI ILEDYHDHGL LRVRMVNLQV EDSGLYQCVI YQPPKEPHML DATA SEQUENCE FDRIRLVVTK 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.546 176.600 -0.090 0.000 1.382 26 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 26 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 27 E N 2.300 122.433 120.200 -0.111 0.000 2.452 27 E HA 0.048 4.399 4.350 0.001 0.000 0.261 27 E C -0.552 175.788 176.600 -0.433 0.000 0.987 27 E CA 0.642 56.894 56.400 -0.246 0.000 0.926 27 E CB 1.208 30.759 29.700 -0.249 0.000 0.934 27 E HN 0.181 nan 8.360 nan 0.000 0.452 28 K N 3.222 123.345 120.400 -0.461 0.000 2.426 28 K HA 0.279 4.599 4.320 0.001 0.000 0.254 28 K C -1.678 174.693 176.600 -0.382 0.000 0.936 28 K CA -0.608 55.455 56.287 -0.373 0.000 0.801 28 K CB 0.771 33.185 32.500 -0.144 0.000 1.139 28 K HN 0.276 nan 8.250 nan 0.000 0.424 29 Y N 2.023 122.354 120.300 0.053 0.000 2.328 29 Y HA 0.289 4.840 4.550 0.001 0.000 0.336 29 Y C -0.161 175.761 175.900 0.038 0.000 0.960 29 Y CA -0.976 57.149 58.100 0.041 0.000 1.134 29 Y CB 1.630 40.115 38.460 0.041 0.000 1.166 29 Y HN 0.379 nan 8.280 nan 0.000 0.464 30 E N 5.135 125.436 120.200 0.169 0.000 2.109 30 E HA 0.486 4.837 4.350 0.001 0.000 0.278 30 E C -0.868 175.785 176.600 0.089 0.000 0.954 30 E CA -0.259 56.202 56.400 0.103 0.000 0.779 30 E CB 1.763 31.504 29.700 0.068 0.000 1.093 30 E HN 0.653 nan 8.360 nan 0.000 0.401 31 L N 1.741 123.010 121.223 0.076 0.000 2.283 31 L HA 0.509 4.850 4.340 0.001 0.000 0.259 31 L C 0.139 177.032 176.870 0.037 0.000 1.027 31 L CA -1.136 53.733 54.840 0.048 0.000 0.828 31 L CB 1.608 43.691 42.059 0.039 0.000 1.380 31 L HN 0.107 nan 8.230 nan 0.000 0.425 32 K N 0.797 121.211 120.400 0.024 0.000 2.123 32 K HA 0.367 4.688 4.320 0.001 0.000 0.248 32 K C -0.648 175.963 176.600 0.018 0.000 0.969 32 K CA -0.752 55.547 56.287 0.021 0.000 0.882 32 K CB 1.383 33.892 32.500 0.014 0.000 1.080 32 K HN 0.481 nan 8.250 nan 0.000 0.441 33 E N -0.074 120.136 120.200 0.018 0.000 2.502 33 E HA 0.007 4.357 4.350 0.001 0.000 0.261 33 E C 0.725 177.330 176.600 0.009 0.000 0.974 33 E CA 1.203 57.612 56.400 0.016 0.000 0.936 33 E CB 0.211 29.921 29.700 0.016 0.000 0.926 33 E HN 0.845 nan 8.360 nan 0.000 0.459 34 G N 2.711 111.515 108.800 0.006 0.000 2.241 34 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 34 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 34 G C 0.385 175.281 174.900 -0.007 0.000 0.998 34 G CA 0.085 45.185 45.100 -0.000 0.000 0.621 34 G HN 0.518 nan 8.290 nan 0.000 0.519 35 Q N 0.163 119.959 119.800 -0.007 0.000 2.308 35 Q HA 0.583 4.924 4.340 0.001 0.000 0.207 35 Q C -0.377 175.607 176.000 -0.027 0.000 1.035 35 Q CA 0.385 56.178 55.803 -0.016 0.000 1.008 35 Q CB 0.699 29.430 28.738 -0.012 0.000 1.168 35 Q HN 0.207 nan 8.270 nan 0.000 0.565 36 T N 1.259 115.787 114.554 -0.043 0.000 2.824 36 T HA 0.375 4.726 4.350 0.001 0.000 0.282 36 T C -1.106 173.541 174.700 -0.088 0.000 0.993 36 T CA -0.623 61.439 62.100 -0.064 0.000 0.967 36 T CB 0.851 69.677 68.868 -0.071 0.000 0.960 36 T HN 0.271 nan 8.240 nan 0.000 0.441 37 L N 3.546 124.705 121.223 -0.107 0.000 2.305 37 L HA 0.621 4.962 4.340 0.001 0.000 0.281 37 L C -0.607 176.141 176.870 -0.203 0.000 1.085 37 L CA 0.030 54.778 54.840 -0.154 0.000 0.813 37 L CB 0.715 42.698 42.059 -0.125 0.000 1.157 37 L HN 0.486 nan 8.230 nan 0.000 0.436 38 D N 4.418 124.677 120.400 -0.234 0.000 2.476 38 D HA 0.468 5.108 4.640 0.001 0.000 0.251 38 D C -1.223 174.921 176.300 -0.259 0.000 1.291 38 D CA -0.124 53.738 54.000 -0.230 0.000 0.939 38 D CB 1.491 42.185 40.800 -0.177 0.000 1.221 38 D HN 0.406 nan 8.370 nan 0.000 0.567 39 V N 0.600 120.353 119.914 -0.268 0.000 3.074 39 V HA 0.786 4.907 4.120 0.001 0.000 0.314 39 V C -0.941 175.040 176.094 -0.188 0.000 1.117 39 V CA -1.064 61.105 62.300 -0.219 0.000 1.014 39 V CB 2.031 33.758 31.823 -0.159 0.000 1.057 39 V HN 0.459 nan 8.190 nan 0.000 0.438 40 K N 1.184 121.510 120.400 -0.123 0.000 2.345 40 K HA 0.774 5.095 4.320 0.001 0.000 0.255 40 K C -0.713 175.881 176.600 -0.009 0.000 0.934 40 K CA -0.450 55.774 56.287 -0.104 0.000 0.801 40 K CB 1.721 34.129 32.500 -0.154 0.000 1.137 40 K HN 1.067 nan 8.250 nan 0.000 0.424 41 C N 1.196 120.522 119.300 0.044 0.000 2.271 41 C HA 0.443 4.903 4.460 0.001 0.000 0.323 41 C C -0.009 175.060 174.990 0.130 0.000 1.245 41 C CA -0.970 58.127 59.018 0.132 0.000 1.548 41 C CB -0.256 27.610 27.740 0.211 0.000 2.214 41 C HN 0.956 nan 8.230 nan 0.000 0.477 42 D N 2.469 122.914 120.400 0.075 0.000 2.304 42 D HA 0.484 5.124 4.640 0.001 0.000 0.247 42 D C -0.556 175.827 176.300 0.138 0.000 1.089 42 D CA 0.056 54.060 54.000 0.006 0.000 0.910 42 D CB 1.265 42.026 40.800 -0.064 0.000 1.199 42 D HN 0.811 nan 8.370 nan 0.000 0.426 43 Y N -2.538 117.833 120.300 0.120 0.000 2.615 43 Y HA 0.414 4.965 4.550 0.001 0.000 0.341 43 Y C -0.621 175.399 175.900 0.201 0.000 1.089 43 Y CA -1.385 56.832 58.100 0.195 0.000 1.049 43 Y CB 0.748 39.341 38.460 0.221 0.000 1.296 43 Y HN 0.159 nan 8.280 nan 0.000 0.470 44 T N 3.833 118.699 114.554 0.519 0.000 2.743 44 T HA 0.106 4.456 4.350 0.001 0.000 0.290 44 T C 1.301 176.182 174.700 0.302 0.000 0.908 44 T CA -0.100 62.163 62.100 0.273 0.000 1.092 44 T CB 0.222 69.189 68.868 0.166 0.000 0.882 44 T HN 0.843 nan 8.240 nan 0.000 0.531 45 L N 3.666 124.971 121.223 0.137 0.000 2.043 45 L HA -0.191 4.150 4.340 0.001 0.000 0.212 45 L C 2.103 179.030 176.870 0.096 0.000 1.075 45 L CA 1.828 56.754 54.840 0.142 0.000 0.752 45 L CB -0.021 42.044 42.059 0.009 0.000 0.891 45 L HN 0.531 nan 8.230 nan 0.000 0.432 46 E N -0.483 119.724 120.200 0.011 0.000 2.347 46 E HA -0.196 4.154 4.350 0.001 0.000 0.196 46 E C 1.832 178.361 176.600 -0.117 0.000 1.008 46 E CA 0.774 57.149 56.400 -0.041 0.000 0.852 46 E CB 0.094 29.765 29.700 -0.048 0.000 0.783 46 E HN 0.309 nan 8.360 nan 0.000 0.505 47 K N -0.936 119.331 120.400 -0.221 0.000 2.244 47 K HA 0.128 4.449 4.320 0.001 0.000 0.200 47 K C 0.307 176.591 176.600 -0.526 0.000 1.052 47 K CA 0.702 56.666 56.287 -0.538 0.000 0.980 47 K CB 0.288 32.182 32.500 -1.010 0.000 0.838 47 K HN 0.032 nan 8.250 nan 0.000 0.481 48 F N -0.601 119.370 119.950 0.035 0.000 2.798 48 F HA 0.462 4.989 4.527 0.001 0.000 0.328 48 F C 1.408 177.059 175.800 -0.248 0.000 1.098 48 F CA -0.245 57.693 58.000 -0.104 0.000 1.172 48 F CB -0.045 38.859 39.000 -0.160 0.000 1.072 48 F HN -0.005 nan 8.300 nan 0.000 0.555 49 A N 0.432 123.278 122.820 0.043 0.000 1.892 49 A HA -0.250 4.071 4.320 0.001 0.000 0.218 49 A C 2.274 179.544 177.584 -0.523 0.000 1.188 49 A CA 2.605 54.520 52.037 -0.203 0.000 0.631 49 A CB -1.009 17.867 19.000 -0.208 0.000 0.822 49 A HN 0.336 nan 8.150 nan 0.000 0.447 50 S N -0.979 114.585 115.700 -0.226 0.000 2.556 50 S HA 0.241 4.712 4.470 0.001 0.000 0.216 50 S C 0.579 175.188 174.600 0.015 0.000 0.970 50 S CA 0.304 58.471 58.200 -0.056 0.000 0.912 50 S CB -0.311 62.919 63.200 0.050 0.000 0.790 50 S HN 0.281 nan 8.310 nan 0.000 0.504 51 S N 2.484 118.185 115.700 0.003 0.000 2.560 51 S HA 0.116 4.587 4.470 0.001 0.000 0.284 51 S C 0.019 174.636 174.600 0.029 0.000 1.327 51 S CA -0.382 57.847 58.200 0.048 0.000 1.055 51 S CB 0.607 63.868 63.200 0.102 0.000 0.868 51 S HN 0.700 nan 8.310 nan 0.000 0.506 52 Q N 1.812 121.655 119.800 0.073 0.000 2.364 52 Q HA 0.158 4.499 4.340 0.001 0.000 0.267 52 Q C -0.714 175.330 176.000 0.073 0.000 0.999 52 Q CA 0.467 56.321 55.803 0.084 0.000 0.886 52 Q CB 0.357 29.182 28.738 0.146 0.000 1.243 52 Q HN 0.468 nan 8.270 nan 0.000 0.415 53 K N 1.326 121.748 120.400 0.035 0.000 2.443 53 K HA 0.856 5.177 4.320 0.001 0.000 0.251 53 K C -1.605 175.011 176.600 0.026 0.000 0.972 53 K CA -0.911 55.398 56.287 0.036 0.000 0.833 53 K CB 2.165 34.666 32.500 0.003 0.000 1.317 53 K HN 0.646 nan 8.250 nan 0.000 0.441 54 A N 1.106 123.980 122.820 0.089 0.000 2.587 54 A HA 0.542 4.863 4.320 0.001 0.000 0.293 54 A C -2.197 175.541 177.584 0.257 0.000 1.087 54 A CA -0.716 51.381 52.037 0.100 0.000 0.692 54 A CB 1.331 20.353 19.000 0.037 0.000 1.291 54 A HN 0.779 nan 8.150 nan 0.000 0.407 55 W N 2.144 123.465 121.300 0.035 0.000 2.475 55 W HA 0.535 5.195 4.660 0.001 0.000 0.317 55 W C -1.255 175.333 176.519 0.115 0.000 1.046 55 W CA -0.255 57.141 57.345 0.084 0.000 1.215 55 W CB 1.415 30.918 29.460 0.072 0.000 1.335 55 W HN 0.790 nan 8.180 nan 0.000 0.471 56 Q N 5.519 125.211 119.800 -0.180 0.000 2.394 56 Q HA 0.467 4.808 4.340 0.001 0.000 0.273 56 Q C -0.852 174.898 176.000 -0.418 0.000 1.089 56 Q CA -1.013 54.667 55.803 -0.205 0.000 0.812 56 Q CB 3.738 32.406 28.738 -0.116 0.000 1.353 56 Q HN 0.599 nan 8.270 nan 0.000 0.438 57 I N 1.940 122.280 120.570 -0.382 0.000 2.428 57 I HA 0.280 4.451 4.170 0.001 0.000 0.296 57 I C -0.885 174.996 176.117 -0.394 0.000 0.985 57 I CA -0.970 59.942 61.300 -0.647 0.000 1.260 57 I CB 0.782 38.389 38.000 -0.655 0.000 1.389 57 I HN 0.524 nan 8.210 nan 0.000 0.484 58 I N 7.844 128.179 120.570 -0.392 0.000 2.297 58 I HA 0.350 4.521 4.170 0.001 0.000 0.291 58 I C 0.454 176.448 176.117 -0.205 0.000 1.033 58 I CA -0.145 61.010 61.300 -0.242 0.000 1.253 58 I CB 0.259 38.135 38.000 -0.205 0.000 1.396 58 I HN 0.611 nan 8.210 nan 0.000 0.476 59 R N 3.036 123.444 120.500 -0.153 0.000 2.549 59 R HA 0.275 4.616 4.340 0.001 0.000 0.259 59 R C -0.489 175.757 176.300 -0.091 0.000 1.095 59 R CA -1.081 54.948 56.100 -0.119 0.000 1.148 59 R CB 0.805 31.047 30.300 -0.096 0.000 1.181 59 R HN 0.414 nan 8.270 nan 0.000 0.571 60 D N 0.402 120.758 120.400 -0.072 0.000 2.730 60 D HA -0.011 4.629 4.640 0.001 0.000 0.225 60 D C 1.101 177.369 176.300 -0.053 0.000 1.107 60 D CA 1.984 55.949 54.000 -0.057 0.000 0.837 60 D CB 0.237 41.011 40.800 -0.045 0.000 1.171 60 D HN 0.770 nan 8.370 nan 0.000 0.498 61 G N 2.360 111.130 108.800 -0.050 0.000 2.143 61 G HA2 -0.344 3.617 3.960 0.001 0.000 0.248 61 G HA3 -0.344 3.617 3.960 0.001 0.000 0.248 61 G C 0.209 175.078 174.900 -0.051 0.000 0.991 61 G CA 0.285 45.358 45.100 -0.045 0.000 0.689 61 G HN 0.609 nan 8.290 nan 0.000 0.522 62 E N -1.904 118.259 120.200 -0.062 0.000 2.320 62 E HA -0.213 4.138 4.350 0.001 0.000 0.234 62 E C 0.564 177.123 176.600 -0.069 0.000 1.183 62 E CA 1.598 57.956 56.400 -0.070 0.000 0.713 62 E CB -1.605 28.057 29.700 -0.062 0.000 1.226 62 E HN 0.811 nan 8.360 nan 0.000 0.382 63 M N 0.782 120.339 119.600 -0.071 0.000 2.055 63 M HA 0.274 4.754 4.480 0.001 0.000 0.346 63 M C -2.348 173.906 176.300 -0.077 0.000 1.074 63 M CA -1.655 53.606 55.300 -0.064 0.000 1.009 63 M CB 1.301 33.870 32.600 -0.052 0.000 1.423 63 M HN -0.260 nan 8.290 nan 0.000 0.410 64 P HA 0.157 nan 4.420 nan 0.000 0.271 64 P C -1.122 176.142 177.300 -0.061 0.000 1.218 64 P CA -0.298 62.749 63.100 -0.088 0.000 0.780 64 P CB 0.622 32.278 31.700 -0.074 0.000 0.901 65 K N 1.356 121.713 120.400 -0.072 0.000 2.463 65 K HA 0.364 4.685 4.320 0.001 0.000 0.255 65 K C -0.893 175.701 176.600 -0.010 0.000 0.942 65 K CA -0.396 55.872 56.287 -0.031 0.000 0.814 65 K CB 0.902 33.378 32.500 -0.040 0.000 1.122 65 K HN 0.284 nan 8.250 nan 0.000 0.425 66 T N 5.241 119.825 114.554 0.049 0.000 2.814 66 T HA 0.161 4.512 4.350 0.001 0.000 0.297 66 T C 1.162 175.905 174.700 0.072 0.000 0.956 66 T CA -0.120 62.028 62.100 0.079 0.000 1.123 66 T CB 0.452 69.403 68.868 0.138 0.000 0.902 66 T HN 0.543 nan 8.240 nan 0.000 0.528 67 L N 1.825 123.112 121.223 0.106 0.000 2.470 67 L HA 0.483 4.824 4.340 0.001 0.000 0.219 67 L C 1.047 177.996 176.870 0.132 0.000 1.071 67 L CA -0.036 54.885 54.840 0.136 0.000 0.850 67 L CB 0.135 42.325 42.059 0.218 0.000 1.040 67 L HN 0.639 nan 8.230 nan 0.000 0.475 68 A N -0.135 122.769 122.820 0.140 0.000 2.566 68 A HA 0.610 4.931 4.320 0.001 0.000 0.297 68 A C -1.052 176.543 177.584 0.018 0.000 1.059 68 A CA -0.716 51.368 52.037 0.078 0.000 0.691 68 A CB 1.156 20.217 19.000 0.102 0.000 1.282 68 A HN 0.208 nan 8.150 nan 0.000 0.401 69 C N 0.284 119.544 119.300 -0.067 0.000 2.994 69 C HA 0.957 5.418 4.460 0.001 0.000 0.304 69 C C 0.613 175.553 174.990 -0.083 0.000 1.273 69 C CA 0.023 58.949 59.018 -0.154 0.000 1.537 69 C CB 0.854 28.328 27.740 -0.443 0.000 2.001 69 C HN 1.542 nan 8.230 nan 0.000 0.471 70 T N -0.330 114.189 114.554 -0.057 0.000 2.732 70 T HA 0.434 4.785 4.350 0.001 0.000 0.287 70 T C 0.153 174.852 174.700 -0.002 0.000 0.993 70 T CA 0.023 62.126 62.100 0.005 0.000 0.966 70 T CB 0.336 69.232 68.868 0.047 0.000 1.047 70 T HN 0.858 nan 8.240 nan 0.000 0.527 71 E N 0.467 120.690 120.200 0.039 0.000 2.397 71 E HA 0.216 4.567 4.350 0.001 0.000 0.254 71 E C -0.006 176.625 176.600 0.050 0.000 1.231 71 E CA -0.365 56.057 56.400 0.037 0.000 0.954 71 E CB 0.499 30.221 29.700 0.037 0.000 1.024 71 E HN 0.618 nan 8.360 nan 0.000 0.481 72 R N 1.958 122.490 120.500 0.054 0.000 2.388 72 R HA 0.299 4.639 4.340 0.001 0.000 0.314 72 R C -2.200 174.134 176.300 0.057 0.000 0.959 72 R CA -1.462 54.679 56.100 0.068 0.000 0.851 72 R CB 0.780 31.129 30.300 0.081 0.000 1.168 72 R HN 0.329 nan 8.270 nan 0.000 0.472 73 P HA 0.033 nan 4.420 nan 0.000 0.272 73 P C -0.538 176.821 177.300 0.098 0.000 1.240 73 P CA -0.412 62.736 63.100 0.080 0.000 0.791 73 P CB 0.982 32.733 31.700 0.085 0.000 0.978 74 S N 0.967 116.745 115.700 0.129 0.000 2.516 74 S HA 0.064 4.535 4.470 0.001 0.000 0.282 74 S C 0.282 175.016 174.600 0.223 0.000 1.286 74 S CA -0.464 57.841 58.200 0.176 0.000 1.066 74 S CB -0.366 62.965 63.200 0.218 0.000 0.884 74 S HN 0.185 nan 8.310 nan 0.000 0.491 75 K N 3.954 124.422 120.400 0.114 0.000 2.249 75 K HA 0.109 4.430 4.320 0.001 0.000 0.280 75 K C 0.086 176.590 176.600 -0.161 0.000 1.033 75 K CA -0.376 55.912 56.287 0.001 0.000 0.946 75 K CB 0.340 32.837 32.500 -0.005 0.000 1.005 75 K HN 0.752 nan 8.250 nan 0.000 0.469 76 N N 0.846 119.245 118.700 -0.502 0.000 2.447 76 N HA -0.088 4.653 4.740 0.001 0.000 0.263 76 N C -0.003 175.350 175.510 -0.261 0.000 1.226 76 N CA 1.091 53.729 53.050 -0.687 0.000 0.906 76 N CB 0.372 38.475 38.487 -0.640 0.000 1.060 76 N HN 0.591 nan 8.380 nan 0.000 0.468 77 S N 0.545 116.118 115.700 -0.210 0.000 1.811 77 S HA -0.319 4.152 4.470 0.001 0.000 0.234 77 S C 0.116 174.656 174.600 -0.100 0.000 0.947 77 S CA 1.137 59.211 58.200 -0.211 0.000 1.485 77 S CB -1.974 61.081 63.200 -0.241 0.000 1.892 77 S HN 0.951 nan 8.310 nan 0.000 0.542 78 H N 5.354 124.355 119.070 -0.115 0.000 3.187 78 H HA 0.148 4.705 4.556 0.001 0.000 0.286 78 H C -2.939 172.361 175.328 -0.047 0.000 0.944 78 H CA -0.454 55.551 56.048 -0.072 0.000 1.429 78 H CB 0.240 29.968 29.762 -0.057 0.000 1.483 78 H HN 0.153 nan 8.280 nan 0.000 0.555 79 P HA -0.008 nan 4.420 nan 0.000 0.271 79 P C -0.811 176.098 177.300 -0.652 0.000 1.233 79 P CA -0.172 62.666 63.100 -0.437 0.000 0.764 79 P CB 0.659 32.194 31.700 -0.275 0.000 0.825 80 V N 5.004 124.725 119.914 -0.321 0.000 2.348 80 V HA 0.246 4.367 4.120 0.001 0.000 0.270 80 V C 0.395 176.427 176.094 -0.104 0.000 1.037 80 V CA -0.186 62.019 62.300 -0.158 0.000 0.872 80 V CB 0.613 32.417 31.823 -0.031 0.000 1.002 80 V HN 0.491 nan 8.190 nan 0.000 0.464 81 Q N 4.209 123.961 119.800 -0.080 0.000 2.333 81 Q HA 0.648 4.989 4.340 0.001 0.000 0.265 81 Q C -1.549 174.440 176.000 -0.018 0.000 0.989 81 Q CA -0.458 55.314 55.803 -0.052 0.000 0.842 81 Q CB 1.969 30.674 28.738 -0.055 0.000 1.262 81 Q HN 0.602 nan 8.270 nan 0.000 0.451 82 V N 4.799 124.708 119.914 -0.007 0.000 2.409 82 V HA 0.582 4.703 4.120 0.001 0.000 0.290 82 V C 0.826 176.933 176.094 0.021 0.000 1.017 82 V CA 0.160 62.468 62.300 0.013 0.000 0.841 82 V CB 0.468 32.306 31.823 0.025 0.000 1.003 82 V HN 1.116 nan 8.190 nan 0.000 0.426 83 G N 5.678 114.490 108.800 0.020 0.000 2.622 83 G HA2 -0.323 3.638 3.960 0.001 0.000 0.307 83 G HA3 -0.323 3.638 3.960 0.001 0.000 0.307 83 G C 0.626 175.533 174.900 0.012 0.000 1.226 83 G CA 0.788 45.902 45.100 0.023 0.000 0.997 83 G HN 0.674 nan 8.290 nan 0.000 0.551 84 R N 0.038 120.549 120.500 0.018 0.000 2.426 84 R HA 0.418 4.758 4.340 0.001 0.000 0.263 84 R C 0.285 176.575 176.300 -0.015 0.000 0.961 84 R CA -0.050 56.051 56.100 0.002 0.000 1.086 84 R CB 0.048 30.354 30.300 0.011 0.000 1.186 84 R HN 0.408 nan 8.270 nan 0.000 0.537 85 I N 1.319 121.882 120.570 -0.011 0.000 2.404 85 I HA 0.344 4.515 4.170 0.001 0.000 0.293 85 I C -0.269 175.802 176.117 -0.077 0.000 0.992 85 I CA -0.714 60.556 61.300 -0.051 0.000 1.149 85 I CB 1.872 39.882 38.000 0.018 0.000 1.315 85 I HN -0.113 nan 8.210 nan 0.000 0.446 86 I N 6.986 127.479 120.570 -0.129 0.000 2.418 86 I HA 0.396 4.567 4.170 0.001 0.000 0.287 86 I C -0.636 175.394 176.117 -0.146 0.000 1.008 86 I CA -0.508 60.719 61.300 -0.121 0.000 1.104 86 I CB 1.483 39.416 38.000 -0.111 0.000 1.264 86 I HN 0.293 nan 8.210 nan 0.000 0.438 87 L N 6.223 127.380 121.223 -0.109 0.000 2.309 87 L HA 0.568 4.909 4.340 0.001 0.000 0.282 87 L C -0.450 176.398 176.870 -0.036 0.000 1.036 87 L CA -0.517 54.276 54.840 -0.078 0.000 0.806 87 L CB 1.429 43.467 42.059 -0.035 0.000 1.220 87 L HN 0.578 nan 8.230 nan 0.000 0.429 88 E N 1.438 121.658 120.200 0.033 0.000 2.265 88 E HA 0.189 4.540 4.350 0.001 0.000 0.262 88 E C -1.523 175.225 176.600 0.246 0.000 0.889 88 E CA -0.565 55.894 56.400 0.098 0.000 0.789 88 E CB 2.155 31.940 29.700 0.142 0.000 1.221 88 E HN 0.339 nan 8.360 nan 0.000 0.414 89 D N 2.418 122.950 120.400 0.219 0.000 2.359 89 D HA 0.107 4.748 4.640 0.001 0.000 0.230 89 D C -1.104 175.433 176.300 0.396 0.000 1.118 89 D CA -0.274 53.946 54.000 0.365 0.000 0.844 89 D CB 0.378 41.394 40.800 0.360 0.000 1.059 89 D HN 0.461 nan 8.370 nan 0.000 0.493 90 Y N 3.476 123.934 120.300 0.263 0.000 2.714 90 Y HA 0.116 4.667 4.550 0.002 0.000 0.333 90 Y C 1.832 177.925 175.900 0.321 0.000 1.220 90 Y CA -0.472 57.762 58.100 0.224 0.000 1.513 90 Y CB 0.380 38.933 38.460 0.156 0.000 1.435 90 Y HN 0.567 nan 8.280 nan 0.000 0.489 91 H N 0.419 119.632 119.070 0.239 0.000 2.387 91 H HA -0.172 4.385 4.556 0.001 0.000 0.299 91 H C 0.848 176.249 175.328 0.122 0.000 1.099 91 H CA 1.130 57.307 56.048 0.216 0.000 1.315 91 H CB 0.467 30.317 29.762 0.147 0.000 1.380 91 H HN 0.649 nan 8.280 nan 0.000 0.513 92 D N -0.450 120.071 120.400 0.202 0.000 2.312 92 D HA -0.067 4.574 4.640 0.001 0.000 0.211 92 D C 1.268 177.434 176.300 -0.222 0.000 0.964 92 D CA 0.963 54.949 54.000 -0.024 0.000 0.877 92 D CB -0.016 40.719 40.800 -0.108 0.000 0.924 92 D HN 0.604 nan 8.370 nan 0.000 0.515 93 H N -1.034 118.096 119.070 0.100 0.000 2.755 93 H HA 0.276 4.833 4.556 0.001 0.000 0.273 93 H C 0.984 176.248 175.328 -0.108 0.000 1.055 93 H CA 0.441 56.501 56.048 0.020 0.000 1.191 93 H CB 1.085 30.881 29.762 0.056 0.000 1.536 93 H HN 0.059 nan 8.280 nan 0.000 0.529 94 G N 1.972 110.696 108.800 -0.126 0.000 2.295 94 G HA2 -0.243 3.718 3.960 0.001 0.000 0.287 94 G HA3 -0.243 3.718 3.960 0.001 0.000 0.287 94 G C -0.101 174.287 174.900 -0.854 0.000 1.055 94 G CA 0.675 45.394 45.100 -0.635 0.000 0.922 94 G HN 0.428 nan 8.290 nan 0.000 0.503 95 L N -3.081 117.879 121.223 -0.438 0.000 2.465 95 L HA 0.959 5.300 4.340 0.001 0.000 0.257 95 L C -0.711 176.301 176.870 0.237 0.000 0.988 95 L CA -1.885 52.866 54.840 -0.148 0.000 0.827 95 L CB 1.703 43.681 42.059 -0.134 0.000 1.397 95 L HN 0.185 nan 8.230 nan 0.000 0.410 96 L N 2.112 123.515 121.223 0.301 0.000 2.272 96 L HA 0.616 4.957 4.340 0.001 0.000 0.289 96 L C -0.082 176.825 176.870 0.062 0.000 1.032 96 L CA -0.161 54.833 54.840 0.257 0.000 0.810 96 L CB 1.043 43.258 42.059 0.260 0.000 1.205 96 L HN 0.862 nan 8.230 nan 0.000 0.422 97 R N 4.219 124.733 120.500 0.023 0.000 2.297 97 R HA 0.670 5.010 4.340 0.001 0.000 0.308 97 R C -1.617 174.591 176.300 -0.154 0.000 1.029 97 R CA -0.524 55.514 56.100 -0.104 0.000 0.929 97 R CB 1.095 31.334 30.300 -0.101 0.000 1.046 97 R HN 0.553 nan 8.270 nan 0.000 0.461 98 V N 5.463 125.196 119.914 -0.301 0.000 2.487 98 V HA 0.474 4.595 4.120 0.001 0.000 0.298 98 V C -0.182 175.642 176.094 -0.450 0.000 1.028 98 V CA -0.801 61.197 62.300 -0.505 0.000 0.860 98 V CB 1.676 32.872 31.823 -1.044 0.000 0.991 98 V HN 0.787 nan 8.190 nan 0.000 0.427 99 R N 4.507 124.793 120.500 -0.356 0.000 2.445 99 R HA 0.718 5.059 4.340 0.001 0.000 0.308 99 R C -0.942 175.203 176.300 -0.259 0.000 0.961 99 R CA -0.608 55.330 56.100 -0.270 0.000 0.862 99 R CB 2.092 32.286 30.300 -0.175 0.000 1.144 99 R HN 0.638 nan 8.270 nan 0.000 0.447 100 M N 4.167 123.640 119.600 -0.212 0.000 2.043 100 M HA 0.240 4.720 4.480 0.001 0.000 0.322 100 M C -0.227 176.022 176.300 -0.086 0.000 0.962 100 M CA -0.884 54.337 55.300 -0.131 0.000 0.927 100 M CB 1.676 34.210 32.600 -0.110 0.000 1.466 100 M HN 0.363 nan 8.290 nan 0.000 0.412 101 V N 0.949 120.825 119.914 -0.063 0.000 2.973 101 V HA 0.562 4.682 4.120 0.001 0.000 0.314 101 V C 0.601 176.681 176.094 -0.025 0.000 1.066 101 V CA -0.766 61.505 62.300 -0.047 0.000 1.021 101 V CB 1.441 33.236 31.823 -0.047 0.000 1.076 101 V HN 1.006 nan 8.190 nan 0.000 0.462 102 N N 0.780 119.468 118.700 -0.020 0.000 2.686 102 N HA -0.201 4.539 4.740 0.001 0.000 0.261 102 N C -0.440 175.072 175.510 0.002 0.000 1.001 102 N CA 0.818 53.863 53.050 -0.008 0.000 0.764 102 N CB -1.324 37.160 38.487 -0.005 0.000 0.898 102 N HN 0.794 nan 8.380 nan 0.000 0.544 103 L N 0.425 121.649 121.223 0.002 0.000 2.483 103 L HA 0.034 4.375 4.340 0.001 0.000 0.276 103 L C 1.153 178.038 176.870 0.025 0.000 1.213 103 L CA 0.603 55.452 54.840 0.016 0.000 0.843 103 L CB 0.368 42.436 42.059 0.015 0.000 1.107 103 L HN 0.397 nan 8.230 nan 0.000 0.487 104 Q N 0.438 120.261 119.800 0.037 0.000 2.387 104 Q HA 0.229 4.570 4.340 0.001 0.000 0.273 104 Q C 0.869 176.899 176.000 0.049 0.000 1.089 104 Q CA -0.702 55.124 55.803 0.038 0.000 0.824 104 Q CB 2.364 31.125 28.738 0.038 0.000 1.367 104 Q HN 0.567 nan 8.270 nan 0.000 0.443 105 V N -1.242 118.697 119.914 0.042 0.000 2.392 105 V HA -0.260 3.861 4.120 0.001 0.000 0.249 105 V C 1.123 177.249 176.094 0.054 0.000 1.059 105 V CA 1.898 64.225 62.300 0.045 0.000 1.051 105 V CB -0.452 31.391 31.823 0.033 0.000 0.658 105 V HN 0.789 nan 8.190 nan 0.000 0.455 106 E N 0.271 120.502 120.200 0.052 0.000 2.511 106 E HA -0.091 4.260 4.350 0.001 0.000 0.196 106 E C 1.363 178.013 176.600 0.084 0.000 1.066 106 E CA 0.702 57.135 56.400 0.055 0.000 0.871 106 E CB -0.155 29.570 29.700 0.041 0.000 0.863 106 E HN 0.665 nan 8.360 nan 0.000 0.520 107 D N 0.516 120.981 120.400 0.108 0.000 2.347 107 D HA -0.016 4.625 4.640 0.001 0.000 0.215 107 D C 0.182 176.628 176.300 0.244 0.000 0.976 107 D CA 0.385 54.494 54.000 0.181 0.000 0.884 107 D CB 0.114 41.003 40.800 0.148 0.000 0.915 107 D HN -0.071 nan 8.370 nan 0.000 0.526 108 S N 0.186 115.983 115.700 0.160 0.000 2.549 108 S HA 0.465 4.936 4.470 0.001 0.000 0.286 108 S C 0.755 175.437 174.600 0.136 0.000 1.314 108 S CA 0.146 58.443 58.200 0.161 0.000 1.062 108 S CB 1.352 64.608 63.200 0.092 0.000 0.865 108 S HN 0.408 nan 8.310 nan 0.000 0.498 109 G N 1.342 110.239 108.800 0.161 0.000 2.317 109 G HA2 0.329 4.289 3.960 0.001 0.000 0.293 109 G HA3 0.329 4.289 3.960 0.001 0.000 0.293 109 G C -1.929 172.952 174.900 -0.031 0.000 1.287 109 G CA -1.073 44.010 45.100 -0.029 0.000 0.850 109 G HN 0.591 nan 8.290 nan 0.000 0.515 110 L N 0.547 121.625 121.223 -0.241 0.000 2.289 110 L HA 0.656 4.997 4.340 0.001 0.000 0.285 110 L C -0.877 175.714 176.870 -0.464 0.000 1.049 110 L CA -0.669 54.051 54.840 -0.200 0.000 0.804 110 L CB 1.178 43.132 42.059 -0.176 0.000 1.195 110 L HN 0.570 nan 8.230 nan 0.000 0.428 111 Y N 1.453 121.606 120.300 -0.246 0.000 2.576 111 Y HA 0.530 5.081 4.550 0.001 0.000 0.346 111 Y C -0.327 175.264 175.900 -0.515 0.000 1.018 111 Y CA -0.790 56.978 58.100 -0.553 0.000 1.050 111 Y CB 2.220 40.171 38.460 -0.849 0.000 1.280 111 Y HN 0.485 nan 8.280 nan 0.000 0.474 112 Q N 0.305 119.807 119.800 -0.497 0.000 2.391 112 Q HA 0.564 4.905 4.340 0.001 0.000 0.279 112 Q C -1.790 174.176 176.000 -0.057 0.000 1.028 112 Q CA -0.920 54.762 55.803 -0.201 0.000 0.836 112 Q CB 1.989 30.661 28.738 -0.109 0.000 1.414 112 Q HN 0.746 nan 8.270 nan 0.000 0.397 113 C N 2.382 121.830 119.300 0.247 0.000 2.452 113 C HA 0.809 5.270 4.460 0.001 0.000 0.379 113 C C 0.200 175.268 174.990 0.131 0.000 1.275 113 C CA 0.233 59.439 59.018 0.313 0.000 2.056 113 C CB 0.065 28.011 27.740 0.344 0.000 2.506 113 C HN 0.645 nan 8.230 nan 0.000 0.560 114 V N 5.890 125.870 119.914 0.110 0.000 3.130 114 V HA 0.652 4.773 4.120 0.001 0.000 0.310 114 V C -0.768 175.346 176.094 0.032 0.000 1.158 114 V CA -0.856 61.465 62.300 0.035 0.000 1.029 114 V CB 1.779 33.625 31.823 0.039 0.000 1.057 114 V HN 0.657 nan 8.190 nan 0.000 0.436 115 I N 2.747 123.297 120.570 -0.034 0.000 2.325 115 I HA 0.332 4.503 4.170 0.001 0.000 0.291 115 I C -0.643 175.514 176.117 0.067 0.000 1.019 115 I CA -0.124 61.143 61.300 -0.056 0.000 1.302 115 I CB 0.590 38.428 38.000 -0.271 0.000 1.401 115 I HN 0.881 nan 8.210 nan 0.000 0.485 116 Y N 6.837 127.122 120.300 -0.025 0.000 2.353 116 Y HA 0.323 4.874 4.550 0.001 0.000 0.340 116 Y C 0.399 176.305 175.900 0.011 0.000 0.972 116 Y CA -0.272 57.829 58.100 0.003 0.000 1.157 116 Y CB 0.848 39.318 38.460 0.016 0.000 1.157 116 Y HN 0.615 nan 8.280 nan 0.000 0.495 117 Q N 6.197 125.919 119.800 -0.129 0.000 2.458 117 Q HA 0.336 4.677 4.340 0.001 0.000 0.332 117 Q C -3.013 172.910 176.000 -0.128 0.000 0.825 117 Q CA -1.875 53.890 55.803 -0.062 0.000 1.076 117 Q CB 0.551 29.287 28.738 -0.004 0.000 1.394 117 Q HN 0.360 nan 8.270 nan 0.000 0.393 118 P HA 0.045 nan 4.420 nan 0.000 0.266 118 P C -1.737 175.520 177.300 -0.072 0.000 1.195 118 P CA -0.364 62.629 63.100 -0.179 0.000 0.768 118 P CB 0.556 32.130 31.700 -0.210 0.000 0.838 119 P HA 0.154 nan 4.420 nan 0.000 0.257 119 P C -0.055 177.208 177.300 -0.061 0.000 1.325 119 P CA 0.215 63.279 63.100 -0.061 0.000 0.850 119 P CB 0.532 32.212 31.700 -0.033 0.000 1.324 120 K N 0.980 121.344 120.400 -0.060 0.000 2.126 120 K HA 0.185 4.506 4.320 0.001 0.000 0.257 120 K C 0.429 176.985 176.600 -0.074 0.000 1.007 120 K CA -0.603 55.656 56.287 -0.048 0.000 0.928 120 K CB 0.978 33.464 32.500 -0.025 0.000 1.013 120 K HN 0.043 nan 8.250 nan 0.000 0.473 121 E N 2.275 122.442 120.200 -0.054 0.000 2.442 121 E HA 0.001 4.352 4.350 0.001 0.000 0.262 121 E C -2.156 174.412 176.600 -0.053 0.000 1.004 121 E CA -1.497 54.867 56.400 -0.060 0.000 0.928 121 E CB 0.388 30.067 29.700 -0.035 0.000 0.937 121 E HN 0.167 nan 8.360 nan 0.000 0.446 122 P HA -0.049 nan 4.420 nan 0.000 0.268 122 P C -1.194 176.115 177.300 0.014 0.000 1.208 122 P CA 0.360 63.438 63.100 -0.038 0.000 0.777 122 P CB 0.366 32.048 31.700 -0.030 0.000 0.875 123 H N 2.559 121.587 119.070 -0.069 0.000 2.652 123 H HA 0.325 4.882 4.556 0.001 0.000 0.298 123 H C -0.008 175.275 175.328 -0.076 0.000 1.076 123 H CA -0.245 55.758 56.048 -0.075 0.000 1.360 123 H CB 0.009 29.702 29.762 -0.115 0.000 1.421 123 H HN 0.280 nan 8.280 nan 0.000 0.464 124 M N 6.246 125.544 119.600 -0.503 0.000 2.238 124 M HA -0.032 4.449 4.480 0.001 0.000 0.350 124 M C 0.752 176.746 176.300 -0.510 0.000 1.321 124 M CA 0.167 55.239 55.300 -0.381 0.000 1.097 124 M CB 0.642 33.081 32.600 -0.267 0.000 1.713 124 M HN 0.792 nan 8.290 nan 0.000 0.455 125 L N 3.359 124.477 121.223 -0.176 0.000 2.023 125 L HA -0.143 4.198 4.340 0.001 0.000 0.205 125 L C 1.309 178.289 176.870 0.184 0.000 1.073 125 L CA 1.531 56.374 54.840 0.005 0.000 0.745 125 L CB -0.065 42.069 42.059 0.125 0.000 0.900 125 L HN 0.787 nan 8.230 nan 0.000 0.435 126 F N -1.606 118.337 119.950 -0.012 0.000 1.992 126 F HA 0.091 4.619 4.527 0.001 0.000 0.291 126 F C -0.729 175.072 175.800 0.001 0.000 0.983 126 F CA -0.226 57.782 58.000 0.013 0.000 1.181 126 F CB 0.499 39.533 39.000 0.058 0.000 1.419 126 F HN 0.131 nan 8.300 nan 0.000 0.616 127 D N 0.288 120.735 120.400 0.078 0.000 2.610 127 D HA 0.474 5.115 4.640 0.001 0.000 0.271 127 D C -1.156 175.161 176.300 0.028 0.000 1.174 127 D CA -0.578 53.409 54.000 -0.022 0.000 0.949 127 D CB 1.558 42.424 40.800 0.109 0.000 1.430 127 D HN 0.045 nan 8.370 nan 0.000 0.467 128 R N -0.806 119.691 120.500 -0.005 0.000 2.787 128 R HA 0.800 5.141 4.340 0.001 0.000 0.271 128 R C -0.486 175.838 176.300 0.040 0.000 0.993 128 R CA -0.886 55.215 56.100 0.000 0.000 0.993 128 R CB 1.419 31.685 30.300 -0.057 0.000 1.155 128 R HN 0.627 nan 8.270 nan 0.000 0.486 129 I N -2.897 117.718 120.570 0.075 0.000 2.892 129 I HA 0.613 4.784 4.170 0.001 0.000 0.306 129 I C -0.727 175.429 176.117 0.065 0.000 1.078 129 I CA -0.989 60.349 61.300 0.063 0.000 1.032 129 I CB 2.064 40.183 38.000 0.199 0.000 1.229 129 I HN 0.426 nan 8.210 nan 0.000 0.435 130 R N 3.294 123.786 120.500 -0.014 0.000 2.387 130 R HA 0.739 5.080 4.340 0.001 0.000 0.314 130 R C -1.734 174.621 176.300 0.091 0.000 0.958 130 R CA -0.795 55.330 56.100 0.041 0.000 0.846 130 R CB 1.426 31.715 30.300 -0.018 0.000 1.147 130 R HN 0.822 nan 8.270 nan 0.000 0.447 131 L N 5.291 126.646 121.223 0.219 0.000 2.296 131 L HA 0.479 4.820 4.340 0.001 0.000 0.286 131 L C -1.511 175.460 176.870 0.169 0.000 1.023 131 L CA -0.463 54.517 54.840 0.233 0.000 0.812 131 L CB 2.017 44.236 42.059 0.267 0.000 1.223 131 L HN 0.408 nan 8.230 nan 0.000 0.421 132 V N 5.945 125.937 119.914 0.129 0.000 2.407 132 V HA 0.511 4.632 4.120 0.001 0.000 0.291 132 V C -0.532 175.613 176.094 0.085 0.000 1.018 132 V CA -0.657 61.698 62.300 0.091 0.000 0.842 132 V CB 1.699 33.559 31.823 0.062 0.000 0.996 132 V HN 0.528 nan 8.190 nan 0.000 0.426 133 V N 4.608 124.569 119.914 0.077 0.000 2.384 133 V HA 0.683 4.804 4.120 0.001 0.000 0.287 133 V C 0.349 176.471 176.094 0.047 0.000 1.020 133 V CA -0.282 62.055 62.300 0.062 0.000 0.850 133 V CB 1.911 33.773 31.823 0.064 0.000 0.987 133 V HN 1.016 nan 8.190 nan 0.000 0.436 134 T N 1.925 116.501 114.554 0.038 0.000 2.930 134 T HA 0.650 5.001 4.350 0.001 0.000 0.290 134 T C -0.368 174.347 174.700 0.024 0.000 1.052 134 T CA -0.997 61.120 62.100 0.029 0.000 1.017 134 T CB 2.172 71.056 68.868 0.026 0.000 1.137 134 T HN 0.441 nan 8.240 nan 0.000 0.511 135 K N 0.000 120.412 120.400 0.020 0.000 2.780 135 K HA 0.000 4.321 4.320 0.001 0.000 0.191 135 K CA 0.000 56.297 56.287 0.016 0.000 0.838 135 K CB 0.000 32.508 32.500 0.014 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543