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 1n3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGXXXX XSSNYcNLMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.743 122.958 120.200 0.025 0.000 2.331 2 E HA 0.311 4.669 4.350 0.014 0.000 0.272 2 E C -0.473 176.150 176.600 0.039 0.000 1.036 2 E CA -0.526 55.892 56.400 0.031 0.000 0.864 2 E CB 0.897 30.616 29.700 0.031 0.000 1.035 2 E HN 0.627 nan 8.360 nan 0.000 0.408 3 S N 2.902 118.628 115.700 0.043 0.000 2.624 3 S HA 0.308 4.787 4.470 0.014 0.000 0.263 3 S C 1.157 175.798 174.600 0.069 0.000 1.287 3 S CA -0.166 58.063 58.200 0.048 0.000 0.990 3 S CB 1.465 64.692 63.200 0.044 0.000 0.950 3 S HN 0.685 nan 8.310 nan 0.000 0.561 4 A N 1.245 124.108 122.820 0.072 0.000 1.902 4 A HA 0.151 4.480 4.320 0.014 0.000 0.217 4 A C 2.378 180.047 177.584 0.142 0.000 1.181 4 A CA 1.749 53.849 52.037 0.105 0.000 0.623 4 A CB -1.682 17.372 19.000 0.089 0.000 0.818 4 A HN 1.322 nan 8.150 nan 0.000 0.443 5 A N -0.267 122.615 122.820 0.104 0.000 1.930 5 A HA 0.205 4.533 4.320 0.014 0.000 0.217 5 A C 2.452 180.140 177.584 0.172 0.000 1.175 5 A CA 1.909 54.017 52.037 0.118 0.000 0.627 5 A CB -0.859 18.174 19.000 0.055 0.000 0.815 5 A HN 1.014 nan 8.150 nan 0.000 0.443 6 A N -0.284 122.610 122.820 0.123 0.000 1.930 6 A HA -0.106 4.223 4.320 0.014 0.000 0.217 6 A C 2.113 179.765 177.584 0.113 0.000 1.175 6 A CA 1.797 53.899 52.037 0.108 0.000 0.627 6 A CB -0.379 18.662 19.000 0.069 0.000 0.815 6 A HN 0.539 nan 8.150 nan 0.000 0.443 7 K N -1.409 119.063 120.400 0.120 0.000 2.097 7 K HA -0.137 4.191 4.320 0.014 0.000 0.205 7 K C 1.786 178.454 176.600 0.115 0.000 1.050 7 K CA 1.489 57.831 56.287 0.091 0.000 0.938 7 K CB -0.311 32.248 32.500 0.098 0.000 0.718 7 K HN 0.405 nan 8.250 nan 0.000 0.442 8 F N 2.330 122.333 119.950 0.089 0.000 2.102 8 F HA -0.148 4.387 4.527 0.015 0.000 0.298 8 F C 1.826 177.699 175.800 0.120 0.000 1.105 8 F CA 1.707 59.812 58.000 0.174 0.000 1.239 8 F CB -0.055 39.059 39.000 0.189 0.000 0.991 8 F HN 0.109 nan 8.300 nan 0.000 0.474 9 E N 0.013 120.396 120.200 0.305 0.000 2.085 9 E HA -0.279 4.079 4.350 0.014 0.000 0.194 9 E C 2.347 178.946 176.600 -0.002 0.000 0.994 9 E CA 1.326 57.825 56.400 0.164 0.000 0.801 9 E CB -0.349 29.463 29.700 0.187 0.000 0.743 9 E HN 0.418 nan 8.360 nan 0.000 0.453 10 R N 1.018 121.508 120.500 -0.017 0.000 2.075 10 R HA -0.166 4.182 4.340 0.014 0.000 0.232 10 R C 2.106 178.317 176.300 -0.150 0.000 1.126 10 R CA 1.540 57.611 56.100 -0.049 0.000 0.963 10 R CB 0.058 30.339 30.300 -0.032 0.000 0.858 10 R HN 0.212 nan 8.270 nan 0.000 0.435 11 Q N -1.333 118.249 119.800 -0.364 0.000 2.187 11 Q HA -0.076 4.272 4.340 0.014 0.000 0.199 11 Q C 1.100 176.430 176.000 -1.117 0.000 0.957 11 Q CA 0.861 56.227 55.803 -0.729 0.000 0.857 11 Q CB 0.344 28.485 28.738 -0.995 0.000 0.929 11 Q HN 0.601 nan 8.270 nan 0.000 0.453 12 H N -1.783 116.945 119.070 -0.570 0.000 3.046 12 H HA 0.256 4.820 4.556 0.014 0.000 0.262 12 H C 0.186 175.335 175.328 -0.298 0.000 1.044 12 H CA 0.046 55.681 56.048 -0.688 0.000 1.209 12 H CB 0.847 29.969 29.762 -1.067 0.000 1.507 12 H HN 0.096 nan 8.280 nan 0.000 0.507 13 M N 1.394 120.976 119.600 -0.029 0.000 2.180 13 M HA 0.194 4.683 4.480 0.014 0.000 0.350 13 M C -0.430 175.966 176.300 0.161 0.000 1.125 13 M CA -0.152 55.202 55.300 0.089 0.000 1.031 13 M CB 1.572 34.240 32.600 0.113 0.000 1.623 13 M HN -0.023 nan 8.290 nan 0.000 0.451 14 D N 1.733 122.227 120.400 0.157 0.000 2.968 14 D HA 0.185 4.834 4.640 0.014 0.000 0.301 14 D C -0.859 175.575 176.300 0.223 0.000 1.226 14 D CA -0.045 54.060 54.000 0.176 0.000 0.746 14 D CB 0.666 41.583 40.800 0.194 0.000 1.278 14 D HN 0.391 nan 8.370 nan 0.000 0.544 15 S N 0.336 116.124 115.700 0.146 0.000 2.575 15 S HA 0.522 5.000 4.470 0.014 0.000 0.295 15 S C 0.639 175.310 174.600 0.120 0.000 1.267 15 S CA 0.399 58.677 58.200 0.130 0.000 1.074 15 S CB 0.998 64.254 63.200 0.093 0.000 0.829 15 S HN 0.563 nan 8.310 nan 0.000 0.497 23 S N 1.497 117.226 115.700 0.048 0.000 2.469 23 S HA -0.062 4.416 4.470 0.014 0.000 0.238 23 S C 1.006 175.659 174.600 0.088 0.000 0.998 23 S CA 0.932 59.170 58.200 0.065 0.000 0.957 23 S CB -0.621 62.607 63.200 0.046 0.000 0.764 23 S HN 0.696 nan 8.310 nan 0.000 0.514 24 N N 0.258 119.006 118.700 0.080 0.000 2.336 24 N HA 0.152 4.900 4.740 0.014 0.000 0.189 24 N C 0.830 176.381 175.510 0.069 0.000 1.113 24 N CA -0.002 53.089 53.050 0.068 0.000 0.858 24 N CB -0.288 38.220 38.487 0.034 0.000 0.970 24 N HN 0.585 nan 8.380 nan 0.000 0.471 25 Y N 1.055 121.340 120.300 -0.024 0.000 2.069 25 Y HA -0.360 4.199 4.550 0.014 0.000 0.278 25 Y C 2.305 178.155 175.900 -0.082 0.000 1.175 25 Y CA 1.791 59.851 58.100 -0.067 0.000 1.134 25 Y CB -0.487 37.931 38.460 -0.071 0.000 0.965 25 Y HN 0.073 nan 8.280 nan 0.000 0.498 26 c N 0.788 119.419 118.600 0.052 0.000 2.440 26 c HA -0.167 4.412 4.570 0.014 0.000 0.278 26 c C 2.517 176.523 174.090 -0.140 0.000 1.295 26 c CA 1.198 57.489 56.329 -0.064 0.000 1.738 26 c CB -1.389 41.199 42.510 0.131 0.000 1.987 26 c HN 0.641 nan 8.230 nan 0.000 0.492 27 N N 1.016 119.725 118.700 0.015 0.000 2.104 27 N HA -0.111 4.638 4.740 0.014 0.000 0.190 27 N C 1.510 176.987 175.510 -0.055 0.000 1.024 27 N CA 1.084 54.174 53.050 0.067 0.000 0.853 27 N CB -0.574 37.968 38.487 0.091 0.000 1.008 27 N HN 0.416 nan 8.380 nan 0.000 0.424 28 L N 0.583 121.722 121.223 -0.140 0.000 2.023 28 L HA 0.023 4.371 4.340 0.014 0.000 0.205 28 L C 2.020 178.734 176.870 -0.260 0.000 1.073 28 L CA 1.426 56.158 54.840 -0.179 0.000 0.745 28 L CB -0.502 41.438 42.059 -0.197 0.000 0.900 28 L HN 0.001 nan 8.230 nan 0.000 0.435 29 M N -0.872 118.450 119.600 -0.464 0.000 2.132 29 M HA -0.068 4.421 4.480 0.014 0.000 0.263 29 M C 1.280 177.447 176.300 -0.222 0.000 1.065 29 M CA 0.946 55.930 55.300 -0.527 0.000 1.122 29 M CB -1.041 30.845 32.600 -1.190 0.000 1.365 29 M HN 0.201 nan 8.290 nan 0.000 0.411 34 K N 0.428 120.819 120.400 -0.015 0.000 3.071 34 K HA -0.162 4.167 4.320 0.014 0.000 0.265 34 K C 0.476 177.075 176.600 -0.001 0.000 1.060 34 K CA 1.043 57.330 56.287 -0.001 0.000 0.767 34 K CB -1.763 30.737 32.500 -0.001 0.000 1.241 34 K HN 0.340 nan 8.250 nan 0.000 0.486 35 M N -0.107 119.488 119.600 -0.009 0.000 2.419 35 M HA -0.010 4.478 4.480 0.014 0.000 0.252 35 M C 1.039 177.377 176.300 0.064 0.000 1.143 35 M CA 0.711 56.004 55.300 -0.013 0.000 0.985 35 M CB 0.405 32.953 32.600 -0.087 0.000 1.489 35 M HN 0.243 nan 8.290 nan 0.000 0.484 36 T N -2.828 111.790 114.554 0.106 0.000 3.252 36 T HA 0.210 4.568 4.350 0.014 0.000 0.286 36 T C 0.009 174.878 174.700 0.281 0.000 1.013 36 T CA -0.673 61.555 62.100 0.214 0.000 0.914 36 T CB -0.105 68.895 68.868 0.220 0.000 1.131 36 T HN 0.468 nan 8.240 nan 0.000 0.529 37 Q N 0.241 120.142 119.800 0.169 0.000 2.325 37 Q HA 0.631 4.980 4.340 0.014 0.000 0.262 37 Q C 0.942 176.980 176.000 0.062 0.000 0.968 37 Q CA -0.637 55.278 55.803 0.186 0.000 0.877 37 Q CB 1.444 30.247 28.738 0.109 0.000 1.253 37 Q HN 0.274 nan 8.270 nan 0.000 0.448 38 G N 2.898 111.711 108.800 0.023 0.000 2.420 38 G HA2 -0.341 3.627 3.960 0.014 0.000 0.221 38 G HA3 -0.341 3.627 3.960 0.014 0.000 0.221 38 G C -0.115 174.214 174.900 -0.952 0.000 1.117 38 G CA 0.436 45.359 45.100 -0.294 0.000 0.657 38 G HN 0.968 nan 8.290 nan 0.000 0.512 39 K N -0.953 119.011 120.400 -0.728 0.000 2.615 39 K HA 0.610 4.939 4.320 0.014 0.000 0.291 39 K C -0.984 175.552 176.600 -0.107 0.000 1.017 39 K CA -0.492 55.398 56.287 -0.663 0.000 0.882 39 K CB 0.762 33.068 32.500 -0.325 0.000 1.522 39 K HN 0.361 nan 8.250 nan 0.000 0.412 40 c N 1.885 120.528 118.600 0.072 0.000 2.394 40 c HA 0.314 4.892 4.570 0.014 0.000 0.362 40 c C 0.225 174.402 174.090 0.146 0.000 1.268 40 c CA -0.484 55.964 56.329 0.200 0.000 1.828 40 c CB -0.310 42.294 42.510 0.157 0.000 2.442 40 c HN 0.817 nan 8.230 nan 0.000 0.549 41 K N 5.231 125.739 120.400 0.180 0.000 2.447 41 K HA 0.068 4.397 4.320 0.014 0.000 0.281 41 K C -1.296 175.427 176.600 0.205 0.000 1.031 41 K CA -0.664 55.697 56.287 0.123 0.000 1.019 41 K CB 0.796 33.331 32.500 0.057 0.000 0.918 41 K HN 0.391 nan 8.250 nan 0.000 0.476 42 P HA -0.079 nan 4.420 nan 0.000 0.219 42 P C -0.420 176.984 177.300 0.174 0.000 1.150 42 P CA 0.546 63.723 63.100 0.128 0.000 0.814 42 P CB 0.315 32.053 31.700 0.063 0.000 0.787 43 V N -0.614 119.377 119.914 0.129 0.000 2.888 43 V HA 0.523 4.651 4.120 0.014 0.000 0.309 43 V C -0.835 175.263 176.094 0.006 0.000 1.114 43 V CA -0.608 61.748 62.300 0.094 0.000 0.940 43 V CB 2.058 33.923 31.823 0.069 0.000 1.021 43 V HN -0.010 nan 8.190 nan 0.000 0.426 44 N N 0.925 119.579 118.700 -0.077 0.000 2.484 44 N HA 0.674 5.422 4.740 0.014 0.000 0.269 44 N C -1.357 173.939 175.510 -0.357 0.000 1.237 44 N CA -0.259 52.640 53.050 -0.251 0.000 0.838 44 N CB 2.601 40.842 38.487 -0.410 0.000 1.593 44 N HN 0.656 nan 8.380 nan 0.000 0.485 45 T N 1.869 116.081 114.554 -0.570 0.000 2.841 45 T HA 0.543 4.902 4.350 0.014 0.000 0.283 45 T C -1.171 173.081 174.700 -0.746 0.000 1.000 45 T CA -0.217 61.495 62.100 -0.648 0.000 0.977 45 T CB 0.319 68.559 68.868 -1.047 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.569 121.339 119.950 -0.299 0.000 2.450 46 F HA 0.626 5.161 4.527 0.013 0.000 0.332 46 F C 0.015 175.529 175.800 -0.476 0.000 1.093 46 F CA -0.934 56.887 58.000 -0.299 0.000 1.003 46 F CB 1.545 40.482 39.000 -0.105 0.000 1.151 46 F HN 0.174 nan 8.300 nan 0.000 0.474 47 V N 3.339 123.122 119.914 -0.219 0.000 2.417 47 V HA 0.237 4.365 4.120 0.014 0.000 0.291 47 V C 0.120 176.053 176.094 -0.268 0.000 1.024 47 V CA -0.758 61.409 62.300 -0.222 0.000 0.861 47 V CB 1.318 33.153 31.823 0.020 0.000 0.985 47 V HN 0.721 nan 8.190 nan 0.000 0.436 48 H N 2.092 121.207 119.070 0.076 0.000 2.537 48 H HA 0.336 4.900 4.556 0.014 0.000 0.295 48 H C 0.283 175.636 175.328 0.042 0.000 1.054 48 H CA -0.206 55.869 56.048 0.046 0.000 1.156 48 H CB 0.446 30.207 29.762 -0.002 0.000 1.468 48 H HN 0.593 nan 8.280 nan 0.000 0.551 49 E N 1.158 121.427 120.200 0.115 0.000 2.254 49 E HA 0.169 4.528 4.350 0.014 0.000 0.261 49 E C 0.553 177.207 176.600 0.089 0.000 1.051 49 E CA -0.504 55.951 56.400 0.091 0.000 0.902 49 E CB 1.348 31.092 29.700 0.073 0.000 1.168 49 E HN 0.225 nan 8.360 nan 0.000 0.423 50 S N 0.200 115.943 115.700 0.071 0.000 2.579 50 S HA -0.023 4.455 4.470 0.014 0.000 0.275 50 S C 1.140 175.786 174.600 0.078 0.000 1.345 50 S CA -0.564 57.676 58.200 0.067 0.000 1.031 50 S CB 0.519 63.748 63.200 0.048 0.000 0.892 50 S HN 0.502 nan 8.310 nan 0.000 0.529 51 L N 2.419 123.691 121.223 0.081 0.000 2.127 51 L HA 0.034 4.382 4.340 0.014 0.000 0.211 51 L C 2.532 179.443 176.870 0.067 0.000 1.089 51 L CA 2.307 57.204 54.840 0.095 0.000 0.757 51 L CB -1.553 40.560 42.059 0.089 0.000 0.899 51 L HN 0.953 nan 8.230 nan 0.000 0.434 52 A N -0.864 121.984 122.820 0.046 0.000 1.902 52 A HA -0.214 4.114 4.320 0.014 0.000 0.217 52 A C 2.006 179.604 177.584 0.023 0.000 1.181 52 A CA 1.871 53.924 52.037 0.027 0.000 0.623 52 A CB -0.798 18.214 19.000 0.020 0.000 0.818 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 D N -0.536 119.884 120.400 0.033 0.000 2.178 53 D HA -0.069 4.579 4.640 0.014 0.000 0.202 53 D C 2.008 178.329 176.300 0.035 0.000 0.974 53 D CA 1.190 55.208 54.000 0.029 0.000 0.841 53 D CB -0.197 40.624 40.800 0.035 0.000 0.953 53 D HN 0.222 nan 8.370 nan 0.000 0.478 54 V N 0.755 120.706 119.914 0.062 0.000 2.379 54 V HA -0.161 3.968 4.120 0.014 0.000 0.245 54 V C 2.214 178.317 176.094 0.014 0.000 1.044 54 V CA 1.287 63.636 62.300 0.082 0.000 1.036 54 V CB -0.263 31.673 31.823 0.188 0.000 0.664 54 V HN 0.147 nan 8.190 nan 0.000 0.453 55 K N 0.519 120.918 120.400 -0.002 0.000 2.209 55 K HA -0.106 4.222 4.320 0.014 0.000 0.204 55 K C 2.135 178.683 176.600 -0.086 0.000 1.048 55 K CA 1.336 57.585 56.287 -0.062 0.000 0.940 55 K CB -0.339 32.137 32.500 -0.041 0.000 0.729 55 K HN 0.478 nan 8.250 nan 0.000 0.451 56 A N 0.889 123.678 122.820 -0.053 0.000 2.121 56 A HA -0.063 4.265 4.320 0.014 0.000 0.218 56 A C 2.158 179.695 177.584 -0.078 0.000 1.154 56 A CA 0.854 52.855 52.037 -0.060 0.000 0.679 56 A CB -0.306 18.677 19.000 -0.028 0.000 0.795 56 A HN 0.059 nan 8.150 nan 0.000 0.458 57 V N -1.079 118.794 119.914 -0.069 0.000 2.626 57 V HA -0.276 3.852 4.120 0.014 0.000 0.252 57 V C 2.325 178.320 176.094 -0.165 0.000 1.067 57 V CA 1.743 64.010 62.300 -0.055 0.000 1.081 57 V CB -1.017 30.799 31.823 -0.013 0.000 0.686 57 V HN 0.705 nan 8.190 nan 0.000 0.468 58 c N 0.837 119.263 118.600 -0.291 0.000 2.430 58 c HA -0.045 4.533 4.570 0.014 0.000 0.288 58 c C 2.365 175.968 174.090 -0.812 0.000 1.448 58 c CA 1.226 57.176 56.329 -0.632 0.000 1.784 58 c CB -1.488 40.769 42.510 -0.422 0.000 1.776 58 c HN 0.735 nan 8.230 nan 0.000 0.547 59 S N -1.902 113.559 115.700 -0.398 0.000 2.749 59 S HA 0.262 4.740 4.470 0.014 0.000 0.246 59 S C 0.152 174.693 174.600 -0.098 0.000 1.023 59 S CA -0.428 57.622 58.200 -0.250 0.000 1.012 59 S CB 0.064 63.174 63.200 -0.149 0.000 0.942 59 S HN 0.677 nan 8.310 nan 0.000 0.531 60 Q N 1.461 121.230 119.800 -0.052 0.000 3.042 60 Q HA 0.411 4.759 4.340 0.014 0.000 0.201 60 Q C -0.359 175.749 176.000 0.181 0.000 1.156 60 Q CA -0.812 55.030 55.803 0.064 0.000 0.440 60 Q CB 0.318 29.089 28.738 0.055 0.000 5.406 60 Q HN 0.281 nan 8.270 nan 0.000 0.316 61 K N 1.958 122.451 120.400 0.156 0.000 2.349 61 K HA 0.058 4.386 4.320 0.014 0.000 0.289 61 K C -0.748 175.912 176.600 0.101 0.000 1.064 61 K CA 0.109 56.466 56.287 0.118 0.000 0.947 61 K CB 0.443 32.974 32.500 0.050 0.000 1.007 61 K HN 0.178 nan 8.250 nan 0.000 0.478 62 K N 3.656 124.064 120.400 0.013 0.000 2.368 62 K HA 0.123 4.452 4.320 0.014 0.000 0.282 62 K C -0.481 175.995 176.600 -0.206 0.000 1.035 62 K CA -0.469 55.651 56.287 -0.278 0.000 0.973 62 K CB 0.653 32.983 32.500 -0.283 0.000 0.957 62 K HN 0.472 nan 8.250 nan 0.000 0.474 63 V N -0.208 119.550 119.914 -0.259 0.000 3.181 63 V HA 0.473 4.601 4.120 0.014 0.000 0.308 63 V C -0.429 175.561 176.094 -0.173 0.000 1.214 63 V CA -1.082 61.120 62.300 -0.162 0.000 1.053 63 V CB 1.665 33.420 31.823 -0.114 0.000 1.069 63 V HN 0.710 nan 8.190 nan 0.000 0.441 64 T N 0.823 115.306 114.554 -0.118 0.000 2.910 64 T HA 0.413 4.772 4.350 0.014 0.000 0.293 64 T C 0.145 174.794 174.700 -0.085 0.000 1.015 64 T CA -0.099 61.941 62.100 -0.101 0.000 1.094 64 T CB 0.741 69.566 68.868 -0.071 0.000 0.968 64 T HN 0.968 nan 8.240 nan 0.000 0.521 65 c N 3.003 121.559 118.600 -0.073 0.000 2.520 65 c HA 0.238 4.817 4.570 0.014 0.000 0.376 65 c C 2.204 176.278 174.090 -0.026 0.000 1.268 65 c CA -0.897 55.406 56.329 -0.043 0.000 2.414 65 c CB 0.358 42.844 42.510 -0.039 0.000 2.521 65 c HN 0.864 nan 8.230 nan 0.000 0.618 66 K N 2.268 122.667 120.400 -0.000 0.000 2.152 66 K HA -0.135 4.193 4.320 0.014 0.000 0.206 66 K C 1.490 178.088 176.600 -0.004 0.000 1.048 66 K CA 1.612 57.903 56.287 0.007 0.000 0.933 66 K CB -0.406 32.117 32.500 0.039 0.000 0.721 66 K HN 0.827 nan 8.250 nan 0.000 0.447 67 N N -0.421 118.270 118.700 -0.017 0.000 2.461 67 N HA -0.034 4.714 4.740 0.014 0.000 0.188 67 N C 1.086 176.577 175.510 -0.032 0.000 1.134 67 N CA 1.162 54.195 53.050 -0.029 0.000 0.878 67 N CB 0.365 38.821 38.487 -0.052 0.000 0.972 67 N HN 0.247 nan 8.380 nan 0.000 0.456 68 G N -0.817 107.963 108.800 -0.034 0.000 2.218 68 G HA2 -0.259 3.709 3.960 0.014 0.000 0.216 68 G HA3 -0.259 3.709 3.960 0.014 0.000 0.216 68 G C -0.176 174.698 174.900 -0.044 0.000 0.994 68 G CA -0.000 45.078 45.100 -0.036 0.000 0.637 68 G HN 0.475 nan 8.290 nan 0.000 0.505 69 Q N 0.039 119.810 119.800 -0.049 0.000 2.492 69 Q HA 0.498 4.846 4.340 0.014 0.000 0.238 69 Q C 0.690 176.648 176.000 -0.070 0.000 1.045 69 Q CA 0.902 56.673 55.803 -0.053 0.000 0.934 69 Q CB 0.533 29.239 28.738 -0.052 0.000 1.276 69 Q HN 0.167 nan 8.270 nan 0.000 0.521 70 T N 0.183 114.689 114.554 -0.079 0.000 3.129 70 T HA 0.014 4.372 4.350 0.014 0.000 0.267 70 T C 0.502 175.098 174.700 -0.173 0.000 1.018 70 T CA -0.226 61.802 62.100 -0.120 0.000 0.903 70 T CB -0.054 68.756 68.868 -0.098 0.000 1.067 70 T HN 0.566 nan 8.240 nan 0.000 0.549 71 N N 0.934 119.565 118.700 -0.116 0.000 2.410 71 N HA 0.068 4.816 4.740 0.014 0.000 0.231 71 N C -0.322 175.117 175.510 -0.117 0.000 1.172 71 N CA -0.267 52.734 53.050 -0.081 0.000 0.849 71 N CB -0.682 37.822 38.487 0.029 0.000 1.116 71 N HN 0.209 nan 8.380 nan 0.000 0.485 72 c N 0.485 118.902 118.600 -0.305 0.000 2.397 72 c HA 0.612 5.190 4.570 0.014 0.000 0.343 72 c C -0.652 173.119 174.090 -0.532 0.000 1.188 72 c CA -0.481 55.710 56.329 -0.230 0.000 1.992 72 c CB -0.081 42.352 42.510 -0.128 0.000 2.358 72 c HN 0.419 nan 8.230 nan 0.000 0.518 73 Y N 0.497 120.759 120.300 -0.063 0.000 2.492 73 Y HA 0.501 5.059 4.550 0.014 0.000 0.346 73 Y C -0.104 175.759 175.900 -0.062 0.000 0.997 73 Y CA -0.547 57.519 58.100 -0.056 0.000 1.025 73 Y CB 1.249 39.677 38.460 -0.054 0.000 1.263 73 Y HN 0.618 nan 8.280 nan 0.000 0.454 74 Q N 1.880 121.739 119.800 0.098 0.000 2.282 74 Q HA 0.523 4.871 4.340 0.014 0.000 0.260 74 Q C -0.574 175.495 176.000 0.114 0.000 0.964 74 Q CA -0.886 54.955 55.803 0.062 0.000 0.880 74 Q CB 1.346 30.093 28.738 0.014 0.000 1.286 74 Q HN 0.811 nan 8.270 nan 0.000 0.445 75 S N 2.584 118.364 115.700 0.134 0.000 2.560 75 S HA -0.005 4.473 4.470 0.014 0.000 0.284 75 S C 0.832 175.577 174.600 0.242 0.000 1.327 75 S CA 0.071 58.356 58.200 0.141 0.000 1.055 75 S CB 1.039 64.290 63.200 0.085 0.000 0.868 75 S HN 0.892 nan 8.310 nan 0.000 0.506 76 K N 1.497 121.986 120.400 0.149 0.000 2.217 76 K HA 0.023 4.351 4.320 0.014 0.000 0.202 76 K C 0.211 176.945 176.600 0.223 0.000 1.051 76 K CA 0.780 57.166 56.287 0.165 0.000 0.952 76 K CB -0.056 32.496 32.500 0.087 0.000 0.736 76 K HN 0.488 nan 8.250 nan 0.000 0.453 77 S N 0.658 116.386 115.700 0.047 0.000 2.677 77 S HA 0.251 4.729 4.470 0.014 0.000 0.304 77 S C -0.668 173.559 174.600 -0.621 0.000 1.108 77 S CA -0.707 57.397 58.200 -0.159 0.000 0.944 77 S CB 1.799 64.953 63.200 -0.077 0.000 1.127 77 S HN 0.436 nan 8.310 nan 0.000 0.511 78 T N -0.126 114.027 114.554 -0.668 0.000 2.860 78 T HA 0.602 4.960 4.350 0.014 0.000 0.299 78 T C -0.171 174.395 174.700 -0.222 0.000 1.045 78 T CA -0.347 61.426 62.100 -0.544 0.000 1.071 78 T CB -0.017 68.702 68.868 -0.248 0.000 0.985 78 T HN 0.487 nan 8.240 nan 0.000 0.537 79 M N 0.702 120.233 119.600 -0.115 0.000 2.619 79 M HA 0.408 4.896 4.480 0.014 0.000 0.297 79 M C -0.197 176.113 176.300 0.018 0.000 1.229 79 M CA -0.900 54.385 55.300 -0.025 0.000 0.860 79 M CB 2.835 35.442 32.600 0.012 0.000 1.741 79 M HN 0.546 nan 8.290 nan 0.000 0.462 80 R N 2.391 122.922 120.500 0.052 0.000 2.248 80 R HA 0.558 4.906 4.340 0.014 0.000 0.328 80 R C -0.652 175.728 176.300 0.133 0.000 1.067 80 R CA 0.009 56.169 56.100 0.100 0.000 0.924 80 R CB 0.033 30.406 30.300 0.122 0.000 1.013 80 R HN 0.596 nan 8.270 nan 0.000 0.454 81 I N -1.913 118.722 120.570 0.110 0.000 3.174 81 I HA 0.613 4.791 4.170 0.014 0.000 0.313 81 I C -0.855 175.316 176.117 0.089 0.000 1.155 81 I CA -0.820 60.487 61.300 0.011 0.000 0.977 81 I CB 2.931 40.934 38.000 0.004 0.000 1.248 81 I HN 0.209 nan 8.210 nan 0.000 0.453 82 T N 1.624 116.219 114.554 0.069 0.000 2.879 82 T HA 0.375 4.734 4.350 0.014 0.000 0.290 82 T C -1.230 173.538 174.700 0.114 0.000 0.993 82 T CA -0.403 61.778 62.100 0.136 0.000 0.975 82 T CB 1.264 70.246 68.868 0.191 0.000 0.981 82 T HN 0.513 nan 8.240 nan 0.000 0.439 83 D N 1.800 122.253 120.400 0.088 0.000 2.198 83 D HA 0.400 5.049 4.640 0.014 0.000 0.245 83 D C -0.491 175.881 176.300 0.120 0.000 1.079 83 D CA -0.201 53.834 54.000 0.059 0.000 0.854 83 D CB 1.274 42.105 40.800 0.052 0.000 1.148 83 D HN 0.485 nan 8.370 nan 0.000 0.456 84 c N 3.046 121.710 118.600 0.108 0.000 2.322 84 c HA 0.541 5.120 4.570 0.014 0.000 0.324 84 c C 0.337 174.562 174.090 0.226 0.000 1.284 84 c CA -0.800 55.630 56.329 0.168 0.000 1.606 84 c CB 0.232 42.769 42.510 0.045 0.000 2.251 84 c HN 0.395 nan 8.230 nan 0.000 0.502 85 R N 1.678 122.361 120.500 0.306 0.000 2.575 85 R HA 0.372 4.720 4.340 0.014 0.000 0.293 85 R C -0.563 175.852 176.300 0.192 0.000 0.983 85 R CA -0.559 55.685 56.100 0.241 0.000 0.887 85 R CB 1.820 32.195 30.300 0.125 0.000 1.184 85 R HN 0.730 nan 8.270 nan 0.000 0.445 86 E N 2.045 122.261 120.200 0.027 0.000 2.452 86 E HA -0.028 4.330 4.350 0.014 0.000 0.261 86 E C 0.001 176.515 176.600 -0.143 0.000 0.987 86 E CA 0.364 56.582 56.400 -0.303 0.000 0.926 86 E CB 0.803 30.355 29.700 -0.247 0.000 0.934 86 E HN 0.533 nan 8.360 nan 0.000 0.452 87 T N 0.316 114.769 114.554 -0.169 0.000 2.847 87 T HA 0.288 4.646 4.350 0.014 0.000 0.279 87 T C 1.310 175.969 174.700 -0.069 0.000 0.984 87 T CA -0.383 61.671 62.100 -0.077 0.000 0.988 87 T CB 1.553 70.387 68.868 -0.057 0.000 1.040 87 T HN 0.462 nan 8.240 nan 0.000 0.528 88 G N 0.247 109.025 108.800 -0.038 0.000 2.432 88 G HA2 -0.128 3.840 3.960 0.014 0.000 0.219 88 G HA3 -0.128 3.840 3.960 0.014 0.000 0.219 88 G C 1.531 176.411 174.900 -0.033 0.000 1.135 88 G CA 0.600 45.682 45.100 -0.029 0.000 0.767 88 G HN 0.714 nan 8.290 nan 0.000 0.550 89 S N -0.017 115.661 115.700 -0.037 0.000 2.522 89 S HA 0.131 4.610 4.470 0.014 0.000 0.227 89 S C 1.382 175.954 174.600 -0.046 0.000 0.986 89 S CA 0.091 58.271 58.200 -0.034 0.000 0.929 89 S CB 0.049 63.232 63.200 -0.027 0.000 0.769 89 S HN 0.327 nan 8.310 nan 0.000 0.529 90 S N 2.093 117.748 115.700 -0.074 0.000 2.549 90 S HA 0.220 4.698 4.470 0.014 0.000 0.286 90 S C -0.261 174.309 174.600 -0.049 0.000 1.314 90 S CA -0.001 58.141 58.200 -0.096 0.000 1.062 90 S CB 0.206 63.292 63.200 -0.189 0.000 0.865 90 S HN 0.409 nan 8.310 nan 0.000 0.498 91 K N 4.196 124.581 120.400 -0.025 0.000 2.690 91 K HA 0.115 4.443 4.320 0.014 0.000 0.264 91 K C -1.530 175.096 176.600 0.044 0.000 1.040 91 K CA -0.641 55.657 56.287 0.018 0.000 0.946 91 K CB 0.590 33.093 32.500 0.005 0.000 1.268 91 K HN 0.713 nan 8.250 nan 0.000 0.473 92 Y N 5.635 125.921 120.300 -0.023 0.000 2.811 92 Y HA -0.007 4.541 4.550 -0.002 0.000 0.334 92 Y C -1.388 174.509 175.900 -0.005 0.000 1.247 92 Y CA -0.332 57.764 58.100 -0.008 0.000 1.526 92 Y CB 0.824 39.284 38.460 -0.000 0.000 1.284 92 Y HN 0.504 nan 8.280 nan 0.000 0.586 93 P HA 0.037 nan 4.420 nan 0.000 0.256 93 P C -0.895 176.140 177.300 -0.440 0.000 1.384 93 P CA 0.395 62.803 63.100 -1.152 0.000 0.879 93 P CB 0.210 31.334 31.700 -0.960 0.000 1.403 94 N N 0.605 119.174 118.700 -0.218 0.000 3.194 94 N HA 0.116 4.865 4.740 0.014 0.000 0.271 94 N C -0.164 175.310 175.510 -0.059 0.000 1.308 94 N CA -0.191 52.793 53.050 -0.110 0.000 1.042 94 N CB 0.087 38.526 38.487 -0.080 0.000 1.310 94 N HN 0.124 nan 8.380 nan 0.000 0.502 95 c N 0.978 119.564 118.600 -0.023 0.000 2.657 95 c HA 0.680 5.259 4.570 0.014 0.000 0.404 95 c C 1.015 175.067 174.090 -0.064 0.000 1.291 95 c CA -0.548 55.770 56.329 -0.019 0.000 2.218 95 c CB -0.169 42.427 42.510 0.142 0.000 2.687 95 c HN 0.634 nan 8.230 nan 0.000 0.634 96 A N 1.940 124.598 122.820 -0.269 0.000 2.488 96 A HA 0.774 5.103 4.320 0.014 0.000 0.298 96 A C -1.626 175.698 177.584 -0.434 0.000 1.044 96 A CA -0.383 51.545 52.037 -0.181 0.000 0.693 96 A CB 0.763 19.700 19.000 -0.104 0.000 1.272 96 A HN 0.776 nan 8.150 nan 0.000 0.402 97 Y N 0.708 121.028 120.300 0.033 0.000 2.512 97 Y HA 0.569 5.130 4.550 0.018 0.000 0.348 97 Y C 0.229 176.160 175.900 0.051 0.000 0.990 97 Y CA -0.674 57.453 58.100 0.046 0.000 1.033 97 Y CB 2.287 40.782 38.460 0.059 0.000 1.259 97 Y HN 0.675 nan 8.280 nan 0.000 0.461 98 K N 1.619 122.142 120.400 0.205 0.000 2.183 98 K HA 0.460 4.788 4.320 0.014 0.000 0.274 98 K C -1.064 175.643 176.600 0.178 0.000 1.009 98 K CA -0.283 56.090 56.287 0.144 0.000 0.888 98 K CB 0.874 33.432 32.500 0.096 0.000 1.078 98 K HN 0.739 nan 8.250 nan 0.000 0.459 99 T N 2.862 117.509 114.554 0.155 0.000 2.795 99 T HA 0.285 4.644 4.350 0.014 0.000 0.282 99 T C -0.866 173.896 174.700 0.103 0.000 0.980 99 T CA -0.315 61.882 62.100 0.161 0.000 1.012 99 T CB 1.338 70.312 68.868 0.176 0.000 0.936 99 T HN 0.522 nan 8.240 nan 0.000 0.457 100 T N 4.257 118.868 114.554 0.094 0.000 2.949 100 T HA 0.317 4.675 4.350 0.014 0.000 0.300 100 T C -0.492 174.237 174.700 0.049 0.000 0.988 100 T CA -0.866 61.270 62.100 0.061 0.000 0.993 100 T CB 1.231 70.136 68.868 0.061 0.000 0.984 100 T HN 0.509 nan 8.240 nan 0.000 0.442 101 Q N 2.004 121.817 119.800 0.021 0.000 2.235 101 Q HA 0.796 5.144 4.340 0.014 0.000 0.250 101 Q C -0.102 175.914 176.000 0.026 0.000 0.909 101 Q CA -0.991 54.821 55.803 0.015 0.000 0.910 101 Q CB 1.984 30.703 28.738 -0.032 0.000 1.223 101 Q HN 0.599 nan 8.270 nan 0.000 0.432 102 V N -1.938 118.001 119.914 0.040 0.000 3.226 102 V HA 0.523 4.652 4.120 0.014 0.000 0.304 102 V C -1.398 174.722 176.094 0.044 0.000 1.336 102 V CA -1.170 61.154 62.300 0.040 0.000 1.066 102 V CB 2.392 34.243 31.823 0.048 0.000 1.087 102 V HN 0.793 nan 8.190 nan 0.000 0.451 103 E N 0.977 121.199 120.200 0.037 0.000 2.182 103 E HA 0.677 5.036 4.350 0.014 0.000 0.258 103 E C -1.226 175.393 176.600 0.030 0.000 0.879 103 E CA -0.665 55.751 56.400 0.027 0.000 0.754 103 E CB 2.150 31.858 29.700 0.012 0.000 1.162 103 E HN 0.690 nan 8.360 nan 0.000 0.419 104 K N 1.106 121.526 120.400 0.032 0.000 2.499 104 K HA 0.424 4.752 4.320 0.014 0.000 0.277 104 K C -0.695 175.920 176.600 0.026 0.000 1.025 104 K CA -0.966 55.360 56.287 0.066 0.000 0.900 104 K CB 1.694 34.260 32.500 0.110 0.000 1.494 104 K HN 0.389 nan 8.250 nan 0.000 0.442 105 H N 0.976 120.073 119.070 0.044 0.000 2.551 105 H HA 0.296 4.861 4.556 0.014 0.000 0.358 105 H C -0.088 175.259 175.328 0.032 0.000 1.151 105 H CA -0.136 55.932 56.048 0.034 0.000 1.374 105 H CB 0.994 30.765 29.762 0.015 0.000 1.473 105 H HN 0.475 nan 8.280 nan 0.000 0.574 106 I N -0.060 120.574 120.570 0.107 0.000 2.648 106 I HA 0.521 4.699 4.170 0.014 0.000 0.304 106 I C -0.734 175.315 176.117 -0.113 0.000 1.009 106 I CA -0.932 60.358 61.300 -0.016 0.000 1.114 106 I CB 1.809 39.840 38.000 0.051 0.000 1.293 106 I HN 0.327 nan 8.210 nan 0.000 0.449 107 I N 5.827 126.203 120.570 -0.324 0.000 2.418 107 I HA 0.501 4.680 4.170 0.014 0.000 0.287 107 I C -0.518 175.374 176.117 -0.375 0.000 1.008 107 I CA -0.916 60.240 61.300 -0.239 0.000 1.104 107 I CB 2.011 39.905 38.000 -0.176 0.000 1.264 107 I HN 0.560 nan 8.210 nan 0.000 0.438 108 V N 2.680 122.484 119.914 -0.184 0.000 2.914 108 V HA 0.922 5.050 4.120 0.014 0.000 0.314 108 V C -0.066 176.025 176.094 -0.004 0.000 1.084 108 V CA -0.761 61.453 62.300 -0.144 0.000 0.963 108 V CB 1.673 33.410 31.823 -0.143 0.000 1.025 108 V HN 0.739 nan 8.190 nan 0.000 0.432 109 A N 1.825 124.676 122.820 0.052 0.000 2.310 109 A HA 0.773 5.102 4.320 0.014 0.000 0.299 109 A C -0.088 177.523 177.584 0.044 0.000 1.147 109 A CA -0.291 51.801 52.037 0.092 0.000 0.818 109 A CB 0.543 19.619 19.000 0.127 0.000 1.096 109 A HN 1.180 nan 8.150 nan 0.000 0.495 110 c N 0.702 119.360 118.600 0.096 0.000 2.561 110 c HA 0.973 5.552 4.570 0.014 0.000 0.319 110 c C 0.697 174.804 174.090 0.027 0.000 1.198 110 c CA 0.085 56.421 56.329 0.012 0.000 1.665 110 c CB 1.270 43.759 42.510 -0.036 0.000 2.258 110 c HN 1.279 nan 8.230 nan 0.000 0.493 111 G N 0.266 109.057 108.800 -0.016 0.000 2.623 111 G HA2 0.808 4.776 3.960 0.014 0.000 0.290 111 G HA3 0.808 4.776 3.960 0.014 0.000 0.290 111 G C -0.533 174.357 174.900 -0.016 0.000 1.437 111 G CA 0.482 45.581 45.100 -0.001 0.000 0.798 111 G HN 1.885 nan 8.290 nan 0.000 0.488 112 G N -0.459 108.337 108.800 -0.006 0.000 2.757 112 G HA2 0.323 4.292 3.960 0.014 0.000 0.638 112 G HA3 0.323 4.292 3.960 0.014 0.000 0.638 112 G C -1.221 173.671 174.900 -0.014 0.000 1.344 112 G CA -0.408 44.687 45.100 -0.008 0.000 0.855 112 G HN 0.896 nan 8.290 nan 0.000 0.537 113 K N 1.742 122.135 120.400 -0.012 0.000 2.535 113 K HA 0.538 4.867 4.320 0.014 0.000 0.253 113 K C -1.495 175.097 176.600 -0.014 0.000 0.953 113 K CA -1.387 54.892 56.287 -0.014 0.000 0.863 113 K CB 1.326 33.821 32.500 -0.008 0.000 1.111 113 K HN 0.748 nan 8.250 nan 0.000 0.431 114 P HA 0.170 nan 4.420 nan 0.000 0.274 114 P C -0.273 177.001 177.300 -0.044 0.000 1.237 114 P CA -0.465 62.616 63.100 -0.032 0.000 0.793 114 P CB 0.892 32.572 31.700 -0.034 0.000 0.977 115 S N 0.660 116.324 115.700 -0.060 0.000 2.481 115 S HA 0.317 4.795 4.470 0.014 0.000 0.282 115 S C 0.160 174.693 174.600 -0.111 0.000 1.243 115 S CA -0.576 57.576 58.200 -0.080 0.000 1.078 115 S CB -0.996 62.141 63.200 -0.105 0.000 0.916 115 S HN 0.413 nan 8.310 nan 0.000 0.495 116 V N 3.077 122.927 119.914 -0.107 0.000 3.102 116 V HA 0.782 4.910 4.120 0.014 0.000 0.312 116 V C -3.002 172.965 176.094 -0.213 0.000 1.135 116 V CA -3.043 59.171 62.300 -0.144 0.000 1.022 116 V CB 1.229 32.994 31.823 -0.097 0.000 1.056 116 V HN 0.559 nan 8.190 nan 0.000 0.436 117 P HA 0.235 nan 4.420 nan 0.000 0.267 117 P C 0.396 177.376 177.300 -0.534 0.000 1.205 117 P CA 0.368 63.072 63.100 -0.660 0.000 0.765 117 P CB 0.854 31.721 31.700 -1.388 0.000 0.828 118 V N -0.081 119.689 119.914 -0.240 0.000 3.398 118 V HA 0.438 4.566 4.120 0.014 0.000 0.298 118 V C -0.182 176.090 176.094 0.296 0.000 1.496 118 V CA 0.086 62.413 62.300 0.045 0.000 1.044 118 V CB -0.860 30.994 31.823 0.052 0.000 0.880 118 V HN 0.613 nan 8.190 nan 0.000 0.443 119 H N -0.270 118.919 119.070 0.198 0.000 3.139 119 H HA 0.463 5.027 4.556 0.013 0.000 0.325 119 H C -2.096 173.417 175.328 0.307 0.000 1.146 119 H CA -0.659 55.575 56.048 0.311 0.000 1.351 119 H CB 1.499 31.346 29.762 0.143 0.000 2.005 119 H HN 0.149 nan 8.280 nan 0.000 0.517 120 F N 4.701 124.371 119.950 -0.466 0.000 2.390 120 F HA 0.225 4.760 4.527 0.014 0.000 0.361 120 F C 0.569 175.957 175.800 -0.687 0.000 1.124 120 F CA -0.104 57.573 58.000 -0.538 0.000 1.149 120 F CB 0.767 39.065 39.000 -1.171 0.000 1.160 120 F HN 0.768 nan 8.300 nan 0.000 0.501 121 D N 3.633 123.660 120.400 -0.622 0.000 2.201 121 D HA 0.339 4.987 4.640 0.014 0.000 0.209 121 D C -0.162 176.025 176.300 -0.187 0.000 0.961 121 D CA 1.204 55.059 54.000 -0.241 0.000 0.861 121 D CB 0.444 41.212 40.800 -0.054 0.000 0.997 121 D HN 0.594 nan 8.370 nan 0.000 0.486 122 A N -1.197 121.371 122.820 -0.420 0.000 2.522 122 A HA 0.554 4.883 4.320 0.014 0.000 0.291 122 A C -1.309 176.180 177.584 -0.158 0.000 1.039 122 A CA -0.304 51.653 52.037 -0.133 0.000 0.643 122 A CB 0.621 19.584 19.000 -0.062 0.000 1.310 122 A HN 0.132 nan 8.150 nan 0.000 0.436 123 S N -0.497 115.257 115.700 0.089 0.000 2.536 123 S HA 0.892 5.370 4.470 0.014 0.000 0.298 123 S C -0.579 174.073 174.600 0.087 0.000 1.083 123 S CA -0.134 58.146 58.200 0.134 0.000 0.995 123 S CB 1.404 64.747 63.200 0.237 0.000 1.058 123 S HN 2.354 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.128 4.120 0.014 0.000 0.244 124 V CA 0.000 62.344 62.300 0.073 0.000 1.235 124 V CB 0.000 31.835 31.823 0.021 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556