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 1n1x_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 0.016 0.000 1.064 2 E N 2.061 122.275 120.200 0.024 0.000 2.338 2 E HA 0.229 4.587 4.350 0.014 0.000 0.272 2 E C -0.097 176.525 176.600 0.038 0.000 1.029 2 E CA -0.213 56.205 56.400 0.030 0.000 0.872 2 E CB 0.787 30.505 29.700 0.030 0.000 1.015 2 E HN 0.564 nan 8.360 nan 0.000 0.417 3 S N 2.987 118.712 115.700 0.043 0.000 2.600 3 S HA 0.278 4.757 4.470 0.014 0.000 0.265 3 S C 1.138 175.779 174.600 0.069 0.000 1.325 3 S CA -0.172 58.057 58.200 0.048 0.000 1.002 3 S CB 1.533 64.760 63.200 0.044 0.000 0.921 3 S HN 0.674 nan 8.310 nan 0.000 0.554 4 A N 1.517 124.381 122.820 0.073 0.000 1.933 4 A HA 0.150 4.478 4.320 0.014 0.000 0.218 4 A C 2.383 180.055 177.584 0.146 0.000 1.175 4 A CA 1.736 53.837 52.037 0.107 0.000 0.628 4 A CB -1.668 17.388 19.000 0.094 0.000 0.814 4 A HN 1.327 nan 8.150 nan 0.000 0.444 5 A N -0.165 122.719 122.820 0.107 0.000 1.902 5 A HA 0.176 4.504 4.320 0.014 0.000 0.217 5 A C 2.484 180.171 177.584 0.170 0.000 1.181 5 A CA 2.010 54.119 52.037 0.119 0.000 0.623 5 A CB -0.943 18.091 19.000 0.056 0.000 0.818 5 A HN 1.036 nan 8.150 nan 0.000 0.443 6 A N -0.265 122.628 122.820 0.121 0.000 1.930 6 A HA -0.131 4.197 4.320 0.014 0.000 0.217 6 A C 2.119 179.770 177.584 0.111 0.000 1.175 6 A CA 1.897 53.998 52.037 0.107 0.000 0.627 6 A CB -0.411 18.630 19.000 0.069 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.421 119.047 120.400 0.114 0.000 2.097 7 K HA -0.153 4.176 4.320 0.014 0.000 0.205 7 K C 1.783 178.440 176.600 0.095 0.000 1.050 7 K CA 1.583 57.919 56.287 0.082 0.000 0.938 7 K CB -0.330 32.224 32.500 0.090 0.000 0.718 7 K HN 0.397 nan 8.250 nan 0.000 0.442 8 F N 2.362 122.362 119.950 0.083 0.000 2.134 8 F HA -0.180 4.356 4.527 0.015 0.000 0.299 8 F C 2.187 178.057 175.800 0.116 0.000 1.097 8 F CA 2.085 60.187 58.000 0.171 0.000 1.264 8 F CB -0.370 38.747 39.000 0.196 0.000 1.001 8 F HN 0.195 nan 8.300 nan 0.000 0.479 9 E N 0.806 121.181 120.200 0.292 0.000 2.051 9 E HA -0.264 4.094 4.350 0.014 0.000 0.192 9 E C 2.415 179.019 176.600 0.007 0.000 0.991 9 E CA 1.875 58.380 56.400 0.174 0.000 0.799 9 E CB -0.599 29.214 29.700 0.188 0.000 0.748 9 E HN 0.459 nan 8.360 nan 0.000 0.449 10 R N -0.194 120.298 120.500 -0.014 0.000 2.081 10 R HA -0.149 4.199 4.340 0.014 0.000 0.235 10 R C 2.402 178.612 176.300 -0.150 0.000 1.131 10 R CA 1.975 58.047 56.100 -0.046 0.000 0.960 10 R CB -0.144 30.136 30.300 -0.034 0.000 0.856 10 R HN 0.354 nan 8.270 nan 0.000 0.436 11 Q N -1.458 118.117 119.800 -0.375 0.000 2.187 11 Q HA -0.078 4.270 4.340 0.014 0.000 0.199 11 Q C 1.010 176.347 176.000 -1.105 0.000 0.957 11 Q CA 0.864 56.218 55.803 -0.749 0.000 0.857 11 Q CB 0.384 28.505 28.738 -1.029 0.000 0.929 11 Q HN 0.608 nan 8.270 nan 0.000 0.453 12 H N -1.956 116.785 119.070 -0.549 0.000 3.170 12 H HA 0.262 4.826 4.556 0.014 0.000 0.264 12 H C 0.122 175.290 175.328 -0.266 0.000 1.113 12 H CA 0.010 55.661 56.048 -0.661 0.000 1.194 12 H CB 0.893 30.032 29.762 -1.039 0.000 1.553 12 H HN 0.088 nan 8.280 nan 0.000 0.538 13 M N 1.329 120.936 119.600 0.011 0.000 2.238 13 M HA 0.215 4.704 4.480 0.014 0.000 0.350 13 M C -0.497 175.910 176.300 0.178 0.000 1.138 13 M CA -0.178 55.192 55.300 0.115 0.000 1.040 13 M CB 1.694 34.378 32.600 0.139 0.000 1.639 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 1.600 122.102 120.400 0.170 0.000 2.846 14 D HA 0.176 4.825 4.640 0.014 0.000 0.279 14 D C -0.908 175.533 176.300 0.235 0.000 1.222 14 D CA -0.032 54.081 54.000 0.188 0.000 0.769 14 D CB 0.685 41.610 40.800 0.207 0.000 1.299 14 D HN 0.380 nan 8.370 nan 0.000 0.537 15 S N 0.660 116.451 115.700 0.152 0.000 2.670 15 S HA 0.518 4.997 4.470 0.014 0.000 0.308 15 S C 0.591 175.257 174.600 0.111 0.000 1.232 15 S CA 0.479 58.755 58.200 0.128 0.000 1.126 15 S CB 0.704 63.960 63.200 0.094 0.000 0.897 15 S HN 0.572 nan 8.310 nan 0.000 0.508 23 S N 2.509 118.239 115.700 0.050 0.000 2.442 23 S HA -0.103 4.375 4.470 0.014 0.000 0.236 23 S C 1.003 175.657 174.600 0.090 0.000 1.007 23 S CA 1.446 59.685 58.200 0.065 0.000 0.965 23 S CB -0.722 62.505 63.200 0.046 0.000 0.773 23 S HN 0.750 nan 8.310 nan 0.000 0.504 24 N N 0.086 118.834 118.700 0.080 0.000 2.322 24 N HA 0.243 4.992 4.740 0.014 0.000 0.194 24 N C 0.829 176.380 175.510 0.069 0.000 1.126 24 N CA -0.174 52.918 53.050 0.070 0.000 0.845 24 N CB -0.286 38.223 38.487 0.037 0.000 0.976 24 N HN 0.511 nan 8.380 nan 0.000 0.475 25 Y N 0.385 120.671 120.300 -0.023 0.000 2.069 25 Y HA -0.399 4.160 4.550 0.014 0.000 0.278 25 Y C 2.004 177.860 175.900 -0.073 0.000 1.175 25 Y CA 1.715 59.776 58.100 -0.066 0.000 1.134 25 Y CB -0.510 37.907 38.460 -0.072 0.000 0.965 25 Y HN 0.135 nan 8.280 nan 0.000 0.498 26 c N 0.868 119.504 118.600 0.060 0.000 2.425 26 c HA -0.181 4.397 4.570 0.014 0.000 0.277 26 c C 2.510 176.535 174.090 -0.108 0.000 1.280 26 c CA 1.236 57.538 56.329 -0.046 0.000 1.744 26 c CB -1.407 41.189 42.510 0.144 0.000 1.989 26 c HN 0.646 nan 8.230 nan 0.000 0.491 27 N N 1.037 119.761 118.700 0.040 0.000 2.104 27 N HA -0.112 4.636 4.740 0.014 0.000 0.190 27 N C 1.514 177.001 175.510 -0.038 0.000 1.024 27 N CA 1.076 54.179 53.050 0.088 0.000 0.853 27 N CB -0.614 37.931 38.487 0.098 0.000 1.008 27 N HN 0.413 nan 8.380 nan 0.000 0.424 28 L N 0.661 121.806 121.223 -0.130 0.000 2.005 28 L HA 0.009 4.357 4.340 0.014 0.000 0.207 28 L C 2.026 178.747 176.870 -0.249 0.000 1.072 28 L CA 1.478 56.215 54.840 -0.172 0.000 0.744 28 L CB -0.502 41.436 42.059 -0.201 0.000 0.895 28 L HN 0.011 nan 8.230 nan 0.000 0.433 29 M N -0.972 118.358 119.600 -0.450 0.000 2.175 29 M HA -0.054 4.435 4.480 0.014 0.000 0.264 29 M C 1.270 177.453 176.300 -0.194 0.000 1.063 29 M CA 0.882 55.882 55.300 -0.500 0.000 1.119 29 M CB -1.021 30.884 32.600 -1.158 0.000 1.377 29 M HN 0.200 nan 8.290 nan 0.000 0.415 34 K N 0.198 120.591 120.400 -0.012 0.000 3.129 34 K HA -0.163 4.165 4.320 0.014 0.000 0.273 34 K C 0.538 177.138 176.600 -0.001 0.000 1.123 34 K CA 1.102 57.389 56.287 0.001 0.000 0.800 34 K CB -1.920 30.579 32.500 -0.001 0.000 1.238 34 K HN 0.339 nan 8.250 nan 0.000 0.492 35 M N 0.027 119.621 119.600 -0.011 0.000 2.453 35 M HA -0.011 4.478 4.480 0.014 0.000 0.239 35 M C 1.027 177.364 176.300 0.063 0.000 1.151 35 M CA 0.829 56.120 55.300 -0.016 0.000 0.989 35 M CB 0.308 32.852 32.600 -0.093 0.000 1.548 35 M HN 0.236 nan 8.290 nan 0.000 0.479 36 T N -3.440 111.178 114.554 0.107 0.000 3.296 36 T HA 0.289 4.647 4.350 0.014 0.000 0.285 36 T C 0.133 175.002 174.700 0.281 0.000 1.014 36 T CA -0.450 61.780 62.100 0.216 0.000 0.920 36 T CB 0.146 69.148 68.868 0.224 0.000 1.143 36 T HN 0.199 nan 8.240 nan 0.000 0.522 37 Q N 0.598 120.499 119.800 0.167 0.000 2.340 37 Q HA 0.522 4.870 4.340 0.014 0.000 0.259 37 Q C 1.085 177.123 176.000 0.063 0.000 0.964 37 Q CA 0.234 56.136 55.803 0.166 0.000 0.900 37 Q CB 1.191 29.981 28.738 0.086 0.000 1.228 37 Q HN 0.611 nan 8.270 nan 0.000 0.449 38 G N 3.387 112.210 108.800 0.039 0.000 2.383 38 G HA2 -0.304 3.665 3.960 0.014 0.000 0.229 38 G HA3 -0.304 3.665 3.960 0.014 0.000 0.229 38 G C -0.039 174.330 174.900 -0.884 0.000 1.089 38 G CA 0.568 45.503 45.100 -0.274 0.000 0.640 38 G HN 0.594 nan 8.290 nan 0.000 0.510 39 K N -1.187 118.783 120.400 -0.717 0.000 2.658 39 K HA 0.579 4.907 4.320 0.014 0.000 0.293 39 K C -1.046 175.492 176.600 -0.104 0.000 1.026 39 K CA -0.498 55.384 56.287 -0.675 0.000 0.871 39 K CB 0.569 32.868 32.500 -0.335 0.000 1.524 39 K HN 0.362 nan 8.250 nan 0.000 0.400 40 c N 1.909 120.546 118.600 0.063 0.000 2.373 40 c HA 0.296 4.875 4.570 0.014 0.000 0.354 40 c C 0.290 174.468 174.090 0.146 0.000 1.249 40 c CA -0.440 56.005 56.329 0.193 0.000 1.784 40 c CB -0.498 42.102 42.510 0.151 0.000 2.408 40 c HN 0.779 nan 8.230 nan 0.000 0.542 41 K N 5.628 126.134 120.400 0.176 0.000 2.447 41 K HA 0.046 4.374 4.320 0.014 0.000 0.281 41 K C -1.145 175.580 176.600 0.208 0.000 1.031 41 K CA -0.656 55.704 56.287 0.121 0.000 1.019 41 K CB 0.808 33.338 32.500 0.049 0.000 0.918 41 K HN 0.413 nan 8.250 nan 0.000 0.476 42 P HA -0.082 nan 4.420 nan 0.000 0.219 42 P C -0.336 177.074 177.300 0.183 0.000 1.150 42 P CA 0.605 63.787 63.100 0.137 0.000 0.814 42 P CB 0.327 32.069 31.700 0.070 0.000 0.787 43 V N -0.537 119.456 119.914 0.131 0.000 2.932 43 V HA 0.508 4.636 4.120 0.014 0.000 0.307 43 V C -0.853 175.241 176.094 0.000 0.000 1.147 43 V CA -0.595 61.760 62.300 0.092 0.000 0.951 43 V CB 2.108 33.972 31.823 0.069 0.000 1.031 43 V HN 0.015 nan 8.190 nan 0.000 0.426 44 N N 0.874 119.525 118.700 -0.081 0.000 2.598 44 N HA 0.673 5.422 4.740 0.014 0.000 0.263 44 N C -1.378 173.926 175.510 -0.344 0.000 1.254 44 N CA -0.258 52.643 53.050 -0.248 0.000 0.863 44 N CB 2.605 40.845 38.487 -0.412 0.000 1.586 44 N HN 0.647 nan 8.380 nan 0.000 0.491 45 T N 1.779 116.000 114.554 -0.555 0.000 2.841 45 T HA 0.558 4.916 4.350 0.014 0.000 0.283 45 T C -1.207 173.060 174.700 -0.723 0.000 1.000 45 T CA -0.212 61.513 62.100 -0.625 0.000 0.977 45 T CB 0.348 68.609 68.868 -1.011 0.000 0.979 45 T HN 0.260 nan 8.240 nan 0.000 0.446 46 F N 1.442 121.210 119.950 -0.304 0.000 2.480 46 F HA 0.654 5.189 4.527 0.013 0.000 0.329 46 F C -0.033 175.474 175.800 -0.489 0.000 1.091 46 F CA -0.924 56.898 58.000 -0.295 0.000 0.972 46 F CB 1.616 40.566 39.000 -0.084 0.000 1.150 46 F HN 0.172 nan 8.300 nan 0.000 0.467 47 V N 3.007 122.784 119.914 -0.227 0.000 2.495 47 V HA 0.256 4.385 4.120 0.014 0.000 0.298 47 V C -0.127 175.792 176.094 -0.291 0.000 1.031 47 V CA -0.812 61.340 62.300 -0.247 0.000 0.871 47 V CB 1.397 33.228 31.823 0.014 0.000 0.988 47 V HN 0.687 nan 8.190 nan 0.000 0.432 48 H N 2.814 121.926 119.070 0.071 0.000 2.577 48 H HA 0.424 4.988 4.556 0.014 0.000 0.306 48 H C 0.022 175.374 175.328 0.040 0.000 1.109 48 H CA -0.230 55.843 56.048 0.041 0.000 1.063 48 H CB 0.340 30.097 29.762 -0.008 0.000 1.535 48 H HN 0.590 nan 8.280 nan 0.000 0.532 49 E N 0.884 121.150 120.200 0.110 0.000 2.281 49 E HA 0.242 4.600 4.350 0.014 0.000 0.257 49 E C 0.318 176.971 176.600 0.089 0.000 0.971 49 E CA -0.729 55.724 56.400 0.088 0.000 0.839 49 E CB 1.660 31.403 29.700 0.071 0.000 1.238 49 E HN 0.256 nan 8.360 nan 0.000 0.412 50 S N 0.099 115.842 115.700 0.070 0.000 2.579 50 S HA 0.006 4.484 4.470 0.014 0.000 0.275 50 S C 1.167 175.814 174.600 0.078 0.000 1.345 50 S CA -0.542 57.699 58.200 0.067 0.000 1.031 50 S CB 0.568 63.796 63.200 0.048 0.000 0.892 50 S HN 0.507 nan 8.310 nan 0.000 0.529 51 L N 2.402 123.674 121.223 0.081 0.000 2.079 51 L HA 0.023 4.371 4.340 0.014 0.000 0.210 51 L C 2.575 179.483 176.870 0.064 0.000 1.081 51 L CA 2.373 57.269 54.840 0.094 0.000 0.752 51 L CB -1.612 40.500 42.059 0.089 0.000 0.896 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.801 122.045 122.820 0.044 0.000 1.908 52 A HA -0.243 4.085 4.320 0.014 0.000 0.218 52 A C 2.003 179.599 177.584 0.020 0.000 1.181 52 A CA 2.002 54.053 52.037 0.024 0.000 0.627 52 A CB -0.887 18.123 19.000 0.018 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.445 53 D N -0.638 119.781 120.400 0.031 0.000 2.178 53 D HA -0.063 4.585 4.640 0.014 0.000 0.202 53 D C 1.973 178.292 176.300 0.031 0.000 0.974 53 D CA 1.140 55.156 54.000 0.027 0.000 0.841 53 D CB -0.196 40.623 40.800 0.032 0.000 0.953 53 D HN 0.227 nan 8.370 nan 0.000 0.478 54 V N 0.730 120.678 119.914 0.057 0.000 2.379 54 V HA -0.165 3.963 4.120 0.014 0.000 0.245 54 V C 2.202 178.299 176.094 0.005 0.000 1.044 54 V CA 1.302 63.646 62.300 0.074 0.000 1.036 54 V CB -0.257 31.668 31.823 0.171 0.000 0.664 54 V HN 0.158 nan 8.190 nan 0.000 0.453 55 K N 0.587 120.980 120.400 -0.011 0.000 2.147 55 K HA -0.115 4.213 4.320 0.014 0.000 0.205 55 K C 2.151 178.699 176.600 -0.087 0.000 1.049 55 K CA 1.381 57.628 56.287 -0.068 0.000 0.936 55 K CB -0.369 32.104 32.500 -0.046 0.000 0.722 55 K HN 0.472 nan 8.250 nan 0.000 0.446 56 A N 1.001 123.788 122.820 -0.054 0.000 2.121 56 A HA -0.072 4.256 4.320 0.014 0.000 0.218 56 A C 2.172 179.709 177.584 -0.078 0.000 1.154 56 A CA 0.909 52.909 52.037 -0.061 0.000 0.679 56 A CB -0.381 18.602 19.000 -0.029 0.000 0.795 56 A HN 0.063 nan 8.150 nan 0.000 0.458 57 V N -1.120 118.754 119.914 -0.068 0.000 2.626 57 V HA -0.277 3.851 4.120 0.014 0.000 0.252 57 V C 2.309 178.314 176.094 -0.149 0.000 1.067 57 V CA 1.748 64.018 62.300 -0.049 0.000 1.081 57 V CB -1.021 30.797 31.823 -0.009 0.000 0.686 57 V HN 0.708 nan 8.190 nan 0.000 0.468 58 c N 0.854 119.290 118.600 -0.274 0.000 2.443 58 c HA -0.037 4.541 4.570 0.014 0.000 0.290 58 c C 2.333 175.957 174.090 -0.776 0.000 1.476 58 c CA 1.181 57.147 56.329 -0.604 0.000 1.772 58 c CB -1.522 40.749 42.510 -0.397 0.000 1.714 58 c HN 0.733 nan 8.230 nan 0.000 0.562 59 S N -1.856 113.610 115.700 -0.389 0.000 2.749 59 S HA 0.254 4.733 4.470 0.014 0.000 0.246 59 S C 0.151 174.686 174.600 -0.108 0.000 1.023 59 S CA -0.435 57.611 58.200 -0.256 0.000 1.012 59 S CB 0.053 63.162 63.200 -0.152 0.000 0.942 59 S HN 0.678 nan 8.310 nan 0.000 0.531 60 Q N 1.464 121.229 119.800 -0.059 0.000 2.997 60 Q HA 0.401 4.749 4.340 0.014 0.000 0.195 60 Q C -0.331 175.775 176.000 0.176 0.000 1.138 60 Q CA -0.864 54.974 55.803 0.058 0.000 0.552 60 Q CB 0.311 29.082 28.738 0.055 0.000 4.881 60 Q HN 0.264 nan 8.270 nan 0.000 0.330 61 K N 2.002 122.493 120.400 0.153 0.000 2.378 61 K HA 0.034 4.363 4.320 0.014 0.000 0.288 61 K C -0.698 175.964 176.600 0.103 0.000 1.057 61 K CA 0.189 56.546 56.287 0.117 0.000 0.971 61 K CB 0.400 32.930 32.500 0.051 0.000 0.975 61 K HN 0.191 nan 8.250 nan 0.000 0.475 62 K N 3.352 123.768 120.400 0.026 0.000 2.298 62 K HA 0.163 4.491 4.320 0.014 0.000 0.280 62 K C -0.516 175.962 176.600 -0.202 0.000 1.032 62 K CA -0.532 55.602 56.287 -0.255 0.000 0.958 62 K CB 0.760 33.115 32.500 -0.243 0.000 0.978 62 K HN 0.476 nan 8.250 nan 0.000 0.472 63 V N -0.608 119.143 119.914 -0.271 0.000 3.206 63 V HA 0.498 4.627 4.120 0.014 0.000 0.305 63 V C -0.486 175.500 176.094 -0.179 0.000 1.257 63 V CA -1.118 61.081 62.300 -0.170 0.000 1.057 63 V CB 1.458 33.206 31.823 -0.124 0.000 1.075 63 V HN 0.854 nan 8.190 nan 0.000 0.443 64 T N -0.654 113.828 114.554 -0.121 0.000 2.910 64 T HA 0.531 4.889 4.350 0.014 0.000 0.293 64 T C 0.274 174.921 174.700 -0.087 0.000 1.015 64 T CA -0.352 61.687 62.100 -0.102 0.000 1.094 64 T CB 0.711 69.536 68.868 -0.072 0.000 0.968 64 T HN 0.994 nan 8.240 nan 0.000 0.521 65 c N 2.497 121.051 118.600 -0.076 0.000 2.595 65 c HA 0.283 4.861 4.570 0.014 0.000 0.384 65 c C 2.266 176.340 174.090 -0.027 0.000 1.289 65 c CA -0.799 55.503 56.329 -0.045 0.000 2.372 65 c CB 0.130 42.617 42.510 -0.038 0.000 2.593 65 c HN 0.985 nan 8.230 nan 0.000 0.639 66 K N 1.607 122.007 120.400 -0.000 0.000 2.152 66 K HA -0.159 4.169 4.320 0.014 0.000 0.206 66 K C 1.451 178.048 176.600 -0.004 0.000 1.048 66 K CA 1.790 58.081 56.287 0.008 0.000 0.933 66 K CB -0.194 32.331 32.500 0.041 0.000 0.721 66 K HN 0.775 nan 8.250 nan 0.000 0.447 67 N N -0.414 118.276 118.700 -0.017 0.000 2.461 67 N HA -0.026 4.723 4.740 0.014 0.000 0.188 67 N C 0.977 176.468 175.510 -0.032 0.000 1.134 67 N CA 1.099 54.132 53.050 -0.029 0.000 0.878 67 N CB 0.603 39.059 38.487 -0.052 0.000 0.972 67 N HN 0.264 nan 8.380 nan 0.000 0.456 68 G N -1.150 107.630 108.800 -0.033 0.000 2.213 68 G HA2 -0.258 3.710 3.960 0.014 0.000 0.226 68 G HA3 -0.258 3.710 3.960 0.014 0.000 0.226 68 G C -0.122 174.753 174.900 -0.042 0.000 0.992 68 G CA -0.093 44.986 45.100 -0.035 0.000 0.632 68 G HN 0.388 nan 8.290 nan 0.000 0.511 69 Q N 0.414 120.186 119.800 -0.047 0.000 2.454 69 Q HA 0.497 4.845 4.340 0.014 0.000 0.247 69 Q C 1.110 177.070 176.000 -0.067 0.000 1.028 69 Q CA 1.023 56.796 55.803 -0.051 0.000 0.910 69 Q CB 0.724 29.431 28.738 -0.051 0.000 1.276 69 Q HN 0.266 nan 8.270 nan 0.000 0.489 70 T N 0.190 114.700 114.554 -0.073 0.000 3.129 70 T HA 0.032 4.391 4.350 0.014 0.000 0.267 70 T C 0.652 175.257 174.700 -0.160 0.000 1.018 70 T CA -0.252 61.782 62.100 -0.111 0.000 0.903 70 T CB -0.009 68.805 68.868 -0.090 0.000 1.067 70 T HN 0.499 nan 8.240 nan 0.000 0.549 71 N N 0.978 119.611 118.700 -0.111 0.000 2.410 71 N HA 0.078 4.826 4.740 0.014 0.000 0.231 71 N C -0.355 175.069 175.510 -0.143 0.000 1.172 71 N CA -0.287 52.712 53.050 -0.085 0.000 0.849 71 N CB -0.666 37.839 38.487 0.030 0.000 1.116 71 N HN 0.215 nan 8.380 nan 0.000 0.485 72 c N 0.465 118.865 118.600 -0.333 0.000 2.397 72 c HA 0.610 5.189 4.570 0.014 0.000 0.343 72 c C -0.637 173.066 174.090 -0.646 0.000 1.188 72 c CA -0.485 55.676 56.329 -0.280 0.000 1.992 72 c CB -0.026 42.395 42.510 -0.149 0.000 2.358 72 c HN 0.425 nan 8.230 nan 0.000 0.518 73 Y N 0.506 120.768 120.300 -0.062 0.000 2.492 73 Y HA 0.507 5.065 4.550 0.014 0.000 0.346 73 Y C -0.087 175.776 175.900 -0.062 0.000 0.997 73 Y CA -0.539 57.528 58.100 -0.055 0.000 1.025 73 Y CB 1.215 39.643 38.460 -0.053 0.000 1.263 73 Y HN 0.614 nan 8.280 nan 0.000 0.454 74 Q N 1.897 121.748 119.800 0.084 0.000 2.282 74 Q HA 0.518 4.867 4.340 0.014 0.000 0.260 74 Q C -0.581 175.489 176.000 0.116 0.000 0.964 74 Q CA -0.894 54.944 55.803 0.058 0.000 0.880 74 Q CB 1.367 30.111 28.738 0.009 0.000 1.286 74 Q HN 0.819 nan 8.270 nan 0.000 0.445 75 S N 2.595 118.379 115.700 0.140 0.000 2.560 75 S HA -0.003 4.475 4.470 0.014 0.000 0.284 75 S C 0.847 175.597 174.600 0.250 0.000 1.327 75 S CA 0.033 58.319 58.200 0.144 0.000 1.055 75 S CB 1.081 64.330 63.200 0.081 0.000 0.868 75 S HN 0.892 nan 8.310 nan 0.000 0.506 76 K N 1.652 122.142 120.400 0.151 0.000 2.211 76 K HA -0.001 4.327 4.320 0.014 0.000 0.203 76 K C 0.180 176.916 176.600 0.227 0.000 1.050 76 K CA 0.860 57.247 56.287 0.167 0.000 0.945 76 K CB -0.068 32.484 32.500 0.087 0.000 0.732 76 K HN 0.514 nan 8.250 nan 0.000 0.451 77 S N 0.693 116.417 115.700 0.040 0.000 2.638 77 S HA 0.242 4.720 4.470 0.014 0.000 0.302 77 S C -0.648 173.568 174.600 -0.639 0.000 1.096 77 S CA -0.695 57.404 58.200 -0.169 0.000 0.953 77 S CB 1.772 64.921 63.200 -0.085 0.000 1.107 77 S HN 0.436 nan 8.310 nan 0.000 0.503 78 T N -0.117 114.033 114.554 -0.673 0.000 2.860 78 T HA 0.584 4.942 4.350 0.014 0.000 0.299 78 T C -0.157 174.409 174.700 -0.223 0.000 1.045 78 T CA -0.330 61.447 62.100 -0.539 0.000 1.071 78 T CB -0.066 68.657 68.868 -0.240 0.000 0.985 78 T HN 0.495 nan 8.240 nan 0.000 0.537 79 M N 0.720 120.250 119.600 -0.117 0.000 2.619 79 M HA 0.421 4.909 4.480 0.014 0.000 0.297 79 M C -0.169 176.137 176.300 0.012 0.000 1.229 79 M CA -0.944 54.339 55.300 -0.029 0.000 0.860 79 M CB 2.732 35.337 32.600 0.008 0.000 1.741 79 M HN 0.529 nan 8.290 nan 0.000 0.462 80 R N 2.274 122.801 120.500 0.045 0.000 2.248 80 R HA 0.552 4.900 4.340 0.014 0.000 0.328 80 R C -0.665 175.706 176.300 0.117 0.000 1.067 80 R CA -0.026 56.131 56.100 0.093 0.000 0.924 80 R CB -0.014 30.357 30.300 0.118 0.000 1.013 80 R HN 0.593 nan 8.270 nan 0.000 0.454 81 I N -1.915 118.711 120.570 0.093 0.000 3.042 81 I HA 0.610 4.788 4.170 0.014 0.000 0.310 81 I C -0.826 175.339 176.117 0.079 0.000 1.117 81 I CA -0.795 60.501 61.300 -0.006 0.000 1.003 81 I CB 2.932 40.926 38.000 -0.010 0.000 1.228 81 I HN 0.205 nan 8.210 nan 0.000 0.443 82 T N 1.901 116.495 114.554 0.066 0.000 2.840 82 T HA 0.368 4.726 4.350 0.014 0.000 0.287 82 T C -1.162 173.608 174.700 0.116 0.000 0.991 82 T CA -0.395 61.786 62.100 0.137 0.000 0.964 82 T CB 1.100 70.084 68.868 0.193 0.000 0.954 82 T HN 0.515 nan 8.240 nan 0.000 0.438 83 D N 1.839 122.290 120.400 0.084 0.000 2.198 83 D HA 0.386 5.034 4.640 0.014 0.000 0.245 83 D C -0.472 175.898 176.300 0.116 0.000 1.079 83 D CA -0.204 53.829 54.000 0.056 0.000 0.854 83 D CB 1.314 42.143 40.800 0.048 0.000 1.148 83 D HN 0.479 nan 8.370 nan 0.000 0.456 84 c N 3.121 121.782 118.600 0.102 0.000 2.298 84 c HA 0.510 5.088 4.570 0.014 0.000 0.323 84 c C 0.263 174.476 174.090 0.205 0.000 1.284 84 c CA -0.822 55.598 56.329 0.152 0.000 1.577 84 c CB 0.262 42.787 42.510 0.025 0.000 2.249 84 c HN 0.376 nan 8.230 nan 0.000 0.497 85 R N 1.909 122.586 120.500 0.296 0.000 2.561 85 R HA 0.400 4.748 4.340 0.014 0.000 0.297 85 R C -0.541 175.900 176.300 0.234 0.000 0.969 85 R CA -0.581 55.667 56.100 0.247 0.000 0.879 85 R CB 1.941 32.319 30.300 0.130 0.000 1.178 85 R HN 0.728 nan 8.270 nan 0.000 0.445 86 E N 1.990 122.242 120.200 0.087 0.000 2.414 86 E HA -0.020 4.338 4.350 0.014 0.000 0.263 86 E C 0.030 176.557 176.600 -0.122 0.000 1.000 86 E CA 0.331 56.580 56.400 -0.253 0.000 0.914 86 E CB 0.842 30.419 29.700 -0.204 0.000 0.948 86 E HN 0.531 nan 8.360 nan 0.000 0.444 87 T N 0.215 114.673 114.554 -0.159 0.000 2.847 87 T HA 0.294 4.652 4.350 0.014 0.000 0.279 87 T C 1.312 175.972 174.700 -0.065 0.000 0.984 87 T CA -0.383 61.674 62.100 -0.071 0.000 0.988 87 T CB 1.541 70.376 68.868 -0.056 0.000 1.040 87 T HN 0.470 nan 8.240 nan 0.000 0.528 88 G N 0.294 109.073 108.800 -0.034 0.000 2.432 88 G HA2 -0.142 3.827 3.960 0.014 0.000 0.219 88 G HA3 -0.142 3.827 3.960 0.014 0.000 0.219 88 G C 1.527 176.408 174.900 -0.032 0.000 1.135 88 G CA 0.671 45.755 45.100 -0.027 0.000 0.767 88 G HN 0.725 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 0.134 4.613 4.470 0.014 0.000 0.227 89 S C 1.384 175.954 174.600 -0.049 0.000 0.986 89 S CA 0.114 58.293 58.200 -0.035 0.000 0.929 89 S CB 0.062 63.244 63.200 -0.029 0.000 0.769 89 S HN 0.322 nan 8.310 nan 0.000 0.529 90 S N 2.162 117.815 115.700 -0.078 0.000 2.552 90 S HA 0.190 4.669 4.470 0.014 0.000 0.289 90 S C -0.233 174.336 174.600 -0.051 0.000 1.304 90 S CA 0.029 58.167 58.200 -0.102 0.000 1.063 90 S CB 0.164 63.247 63.200 -0.196 0.000 0.848 90 S HN 0.414 nan 8.310 nan 0.000 0.499 91 K N 4.358 124.742 120.400 -0.026 0.000 2.690 91 K HA 0.098 4.427 4.320 0.014 0.000 0.264 91 K C -1.500 175.130 176.600 0.050 0.000 1.040 91 K CA -0.638 55.660 56.287 0.018 0.000 0.946 91 K CB 0.583 33.085 32.500 0.004 0.000 1.268 91 K HN 0.716 nan 8.250 nan 0.000 0.473 92 Y N 5.527 125.812 120.300 -0.025 0.000 2.903 92 Y HA -0.025 4.523 4.550 -0.002 0.000 0.338 92 Y C -1.376 174.520 175.900 -0.007 0.000 1.265 92 Y CA -0.226 57.868 58.100 -0.010 0.000 1.532 92 Y CB 0.807 39.267 38.460 -0.001 0.000 1.293 92 Y HN 0.497 nan 8.280 nan 0.000 0.609 93 P HA 0.057 nan 4.420 nan 0.000 0.256 93 P C -0.927 176.106 177.300 -0.446 0.000 1.384 93 P CA 0.361 62.759 63.100 -1.169 0.000 0.879 93 P CB 0.207 31.295 31.700 -1.020 0.000 1.403 94 N N 0.578 119.147 118.700 -0.217 0.000 3.194 94 N HA 0.121 4.869 4.740 0.014 0.000 0.271 94 N C -0.192 175.280 175.510 -0.064 0.000 1.308 94 N CA -0.190 52.793 53.050 -0.112 0.000 1.042 94 N CB 0.123 38.561 38.487 -0.082 0.000 1.310 94 N HN 0.122 nan 8.380 nan 0.000 0.502 95 c N 0.932 119.514 118.600 -0.030 0.000 2.657 95 c HA 0.717 5.295 4.570 0.014 0.000 0.404 95 c C 1.009 175.039 174.090 -0.100 0.000 1.291 95 c CA -0.552 55.751 56.329 -0.043 0.000 2.218 95 c CB -0.077 42.500 42.510 0.112 0.000 2.687 95 c HN 0.637 nan 8.230 nan 0.000 0.634 96 A N 1.763 124.390 122.820 -0.321 0.000 2.488 96 A HA 0.785 5.113 4.320 0.014 0.000 0.298 96 A C -1.653 175.638 177.584 -0.488 0.000 1.044 96 A CA -0.383 51.518 52.037 -0.227 0.000 0.693 96 A CB 0.788 19.715 19.000 -0.121 0.000 1.272 96 A HN 0.781 nan 8.150 nan 0.000 0.402 97 Y N 0.605 120.926 120.300 0.034 0.000 2.512 97 Y HA 0.562 5.122 4.550 0.018 0.000 0.348 97 Y C 0.188 176.119 175.900 0.052 0.000 0.990 97 Y CA -0.681 57.447 58.100 0.047 0.000 1.033 97 Y CB 2.325 40.821 38.460 0.061 0.000 1.259 97 Y HN 0.675 nan 8.280 nan 0.000 0.461 98 K N 1.626 122.148 120.400 0.204 0.000 2.211 98 K HA 0.424 4.752 4.320 0.014 0.000 0.275 98 K C -1.031 175.674 176.600 0.176 0.000 1.024 98 K CA -0.280 56.093 56.287 0.144 0.000 0.887 98 K CB 0.824 33.382 32.500 0.097 0.000 1.084 98 K HN 0.728 nan 8.250 nan 0.000 0.463 99 T N 3.120 117.766 114.554 0.155 0.000 2.744 99 T HA 0.228 4.586 4.350 0.014 0.000 0.291 99 T C -0.774 173.988 174.700 0.103 0.000 0.957 99 T CA -0.220 61.976 62.100 0.161 0.000 1.002 99 T CB 1.152 70.124 68.868 0.174 0.000 0.919 99 T HN 0.494 nan 8.240 nan 0.000 0.468 100 T N 4.585 119.196 114.554 0.095 0.000 2.906 100 T HA 0.315 4.673 4.350 0.014 0.000 0.302 100 T C -0.241 174.488 174.700 0.048 0.000 1.002 100 T CA -0.731 61.406 62.100 0.061 0.000 0.988 100 T CB 1.243 70.147 68.868 0.061 0.000 0.972 100 T HN 0.483 nan 8.240 nan 0.000 0.447 101 Q N 2.098 121.910 119.800 0.020 0.000 2.261 101 Q HA 0.696 5.044 4.340 0.014 0.000 0.252 101 Q C -0.047 175.967 176.000 0.024 0.000 0.915 101 Q CA -0.664 55.145 55.803 0.011 0.000 0.915 101 Q CB 1.462 30.178 28.738 -0.036 0.000 1.204 101 Q HN 0.645 nan 8.270 nan 0.000 0.421 102 V N -1.402 118.535 119.914 0.038 0.000 3.226 102 V HA 0.517 4.645 4.120 0.014 0.000 0.304 102 V C -1.337 174.782 176.094 0.042 0.000 1.336 102 V CA -1.133 61.189 62.300 0.038 0.000 1.066 102 V CB 2.390 34.240 31.823 0.046 0.000 1.087 102 V HN 0.739 nan 8.190 nan 0.000 0.451 103 E N 1.012 121.233 120.200 0.035 0.000 2.186 103 E HA 0.637 4.996 4.350 0.014 0.000 0.255 103 E C -1.230 175.387 176.600 0.029 0.000 0.881 103 E CA -0.608 55.807 56.400 0.024 0.000 0.752 103 E CB 2.036 31.743 29.700 0.011 0.000 1.176 103 E HN 0.677 nan 8.360 nan 0.000 0.421 104 K N 1.123 121.542 120.400 0.031 0.000 2.495 104 K HA 0.434 4.762 4.320 0.014 0.000 0.268 104 K C -0.614 176.002 176.600 0.027 0.000 1.008 104 K CA -0.955 55.373 56.287 0.068 0.000 0.882 104 K CB 1.829 34.393 32.500 0.107 0.000 1.443 104 K HN 0.377 nan 8.250 nan 0.000 0.447 105 H N 0.971 120.067 119.070 0.044 0.000 2.551 105 H HA 0.301 4.865 4.556 0.014 0.000 0.358 105 H C -0.073 175.276 175.328 0.035 0.000 1.151 105 H CA -0.125 55.943 56.048 0.034 0.000 1.374 105 H CB 1.016 30.787 29.762 0.014 0.000 1.473 105 H HN 0.480 nan 8.280 nan 0.000 0.574 106 I N -0.183 120.453 120.570 0.111 0.000 2.603 106 I HA 0.526 4.704 4.170 0.014 0.000 0.300 106 I C -0.791 175.260 176.117 -0.109 0.000 1.017 106 I CA -0.933 60.361 61.300 -0.010 0.000 1.098 106 I CB 1.870 39.908 38.000 0.063 0.000 1.279 106 I HN 0.321 nan 8.210 nan 0.000 0.437 107 I N 5.909 126.288 120.570 -0.318 0.000 2.466 107 I HA 0.522 4.701 4.170 0.014 0.000 0.289 107 I C -0.465 175.419 176.117 -0.388 0.000 1.026 107 I CA -0.923 60.233 61.300 -0.240 0.000 1.078 107 I CB 2.041 39.935 38.000 -0.177 0.000 1.249 107 I HN 0.574 nan 8.210 nan 0.000 0.429 108 V N 2.622 122.419 119.914 -0.195 0.000 2.914 108 V HA 0.937 5.066 4.120 0.014 0.000 0.314 108 V C -0.134 175.954 176.094 -0.009 0.000 1.084 108 V CA -0.748 61.462 62.300 -0.150 0.000 0.963 108 V CB 1.714 33.453 31.823 -0.140 0.000 1.025 108 V HN 0.745 nan 8.190 nan 0.000 0.432 109 A N 1.538 124.391 122.820 0.056 0.000 2.304 109 A HA 0.788 5.116 4.320 0.014 0.000 0.301 109 A C -0.156 177.463 177.584 0.058 0.000 1.132 109 A CA -0.321 51.772 52.037 0.093 0.000 0.819 109 A CB 0.649 19.727 19.000 0.130 0.000 1.094 109 A HN 1.190 nan 8.150 nan 0.000 0.492 110 c N 0.795 119.459 118.600 0.107 0.000 2.563 110 c HA 0.958 5.536 4.570 0.014 0.000 0.314 110 c C 0.692 174.806 174.090 0.040 0.000 1.199 110 c CA 0.069 56.416 56.329 0.030 0.000 1.564 110 c CB 1.185 43.698 42.510 0.005 0.000 2.173 110 c HN 1.268 nan 8.230 nan 0.000 0.485 111 G N 0.515 109.312 108.800 -0.005 0.000 2.649 111 G HA2 0.823 4.791 3.960 0.014 0.000 0.290 111 G HA3 0.823 4.791 3.960 0.014 0.000 0.290 111 G C -0.510 174.384 174.900 -0.010 0.000 1.426 111 G CA 0.445 45.548 45.100 0.005 0.000 0.794 111 G HN 1.853 nan 8.290 nan 0.000 0.483 112 G N -0.493 108.305 108.800 -0.003 0.000 2.757 112 G HA2 0.327 4.295 3.960 0.014 0.000 0.638 112 G HA3 0.327 4.295 3.960 0.014 0.000 0.638 112 G C -1.257 173.636 174.900 -0.013 0.000 1.344 112 G CA -0.412 44.685 45.100 -0.006 0.000 0.855 112 G HN 0.921 nan 8.290 nan 0.000 0.537 113 K N 1.777 122.170 120.400 -0.011 0.000 2.604 113 K HA 0.526 4.854 4.320 0.014 0.000 0.247 113 K C -1.486 175.106 176.600 -0.014 0.000 0.956 113 K CA -1.375 54.903 56.287 -0.014 0.000 0.896 113 K CB 1.277 33.772 32.500 -0.009 0.000 1.131 113 K HN 0.763 nan 8.250 nan 0.000 0.440 114 P HA 0.147 nan 4.420 nan 0.000 0.272 114 P C -0.278 176.996 177.300 -0.044 0.000 1.223 114 P CA -0.438 62.643 63.100 -0.033 0.000 0.784 114 P CB 0.907 32.586 31.700 -0.035 0.000 0.923 115 S N 0.739 116.403 115.700 -0.060 0.000 2.481 115 S HA 0.329 4.807 4.470 0.014 0.000 0.282 115 S C 0.160 174.695 174.600 -0.107 0.000 1.243 115 S CA -0.612 57.542 58.200 -0.077 0.000 1.078 115 S CB -0.900 62.240 63.200 -0.100 0.000 0.916 115 S HN 0.403 nan 8.310 nan 0.000 0.495 116 V N 3.156 123.009 119.914 -0.101 0.000 3.102 116 V HA 0.780 4.908 4.120 0.014 0.000 0.312 116 V C -2.989 172.982 176.094 -0.204 0.000 1.135 116 V CA -3.063 59.153 62.300 -0.140 0.000 1.022 116 V CB 1.209 32.973 31.823 -0.099 0.000 1.056 116 V HN 0.549 nan 8.190 nan 0.000 0.436 117 P HA 0.246 nan 4.420 nan 0.000 0.267 117 P C 0.428 177.422 177.300 -0.511 0.000 1.205 117 P CA 0.293 63.015 63.100 -0.630 0.000 0.765 117 P CB 0.879 31.769 31.700 -1.350 0.000 0.828 118 V N -0.068 119.733 119.914 -0.188 0.000 3.432 118 V HA 0.415 4.543 4.120 0.014 0.000 0.298 118 V C -0.087 176.206 176.094 0.331 0.000 1.464 118 V CA 0.140 62.490 62.300 0.084 0.000 1.046 118 V CB -0.876 30.993 31.823 0.076 0.000 0.887 118 V HN 0.588 nan 8.190 nan 0.000 0.441 119 H N -0.259 118.957 119.070 0.243 0.000 3.151 119 H HA 0.481 5.045 4.556 0.013 0.000 0.333 119 H C -1.993 173.524 175.328 0.315 0.000 1.093 119 H CA -0.763 55.479 56.048 0.324 0.000 1.342 119 H CB 1.586 31.436 29.762 0.146 0.000 1.983 119 H HN 0.140 nan 8.280 nan 0.000 0.503 120 F N 4.630 124.323 119.950 -0.429 0.000 2.413 120 F HA 0.208 4.744 4.527 0.014 0.000 0.359 120 F C 0.597 175.946 175.800 -0.753 0.000 1.122 120 F CA -0.026 57.641 58.000 -0.556 0.000 1.160 120 F CB 0.756 39.030 39.000 -1.209 0.000 1.146 120 F HN 0.775 nan 8.300 nan 0.000 0.514 121 D N 3.595 123.576 120.400 -0.698 0.000 2.262 121 D HA 0.354 5.002 4.640 0.014 0.000 0.212 121 D C -0.221 175.955 176.300 -0.206 0.000 0.964 121 D CA 1.101 54.925 54.000 -0.294 0.000 0.875 121 D CB 0.466 41.227 40.800 -0.065 0.000 0.996 121 D HN 0.594 nan 8.370 nan 0.000 0.497 122 A N -1.134 121.437 122.820 -0.416 0.000 2.522 122 A HA 0.549 4.877 4.320 0.014 0.000 0.291 122 A C -1.342 176.165 177.584 -0.128 0.000 1.039 122 A CA -0.316 51.648 52.037 -0.123 0.000 0.643 122 A CB 0.573 19.534 19.000 -0.064 0.000 1.310 122 A HN 0.140 nan 8.150 nan 0.000 0.436 123 S N -0.457 115.302 115.700 0.099 0.000 2.536 123 S HA 0.880 5.359 4.470 0.014 0.000 0.298 123 S C -0.563 174.091 174.600 0.090 0.000 1.083 123 S CA -0.136 58.150 58.200 0.142 0.000 0.995 123 S CB 1.378 64.718 63.200 0.233 0.000 1.058 123 S HN 2.342 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.128 4.120 0.014 0.000 0.244 124 V CA 0.000 62.345 62.300 0.075 0.000 1.235 124 V CB 0.000 31.835 31.823 0.020 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556