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 1hsh_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.256 177.300 -0.073 0.000 1.155 1 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 1 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 2 Q N 0.575 120.232 119.800 -0.238 0.000 2.321 2 Q HA 0.653 4.992 4.340 -0.002 0.000 0.270 2 Q C -1.623 174.174 176.000 -0.339 0.000 1.032 2 Q CA -0.433 55.291 55.803 -0.131 0.000 0.784 2 Q CB 1.344 30.050 28.738 -0.054 0.000 1.264 2 Q HN 0.310 nan 8.270 nan 0.000 0.448 3 F N 1.421 121.385 119.950 0.024 0.000 2.444 3 F HA 0.259 4.785 4.527 -0.001 0.000 0.342 3 F C 1.146 176.957 175.800 0.019 0.000 1.121 3 F CA -0.536 57.479 58.000 0.025 0.000 0.997 3 F CB 1.976 40.983 39.000 0.013 0.000 1.130 3 F HN 0.669 nan 8.300 nan 0.000 0.454 4 S N 2.218 118.017 115.700 0.164 0.000 2.486 4 S HA 0.115 4.584 4.470 -0.002 0.000 0.220 4 S C 0.976 175.560 174.600 -0.028 0.000 1.011 4 S CA 0.217 58.486 58.200 0.116 0.000 0.921 4 S CB -0.198 63.158 63.200 0.260 0.000 0.785 4 S HN 0.759 nan 8.310 nan 0.000 0.517 5 L N -2.053 119.188 121.223 0.031 0.000 4.950 5 L HA -0.206 4.132 4.340 -0.002 0.000 0.413 5 L C 0.873 177.660 176.870 -0.139 0.000 1.020 5 L CA 0.728 55.529 54.840 -0.066 0.000 1.239 5 L CB -2.187 39.785 42.059 -0.145 0.000 2.004 5 L HN 0.441 nan 8.230 nan 0.000 0.658 6 W N 1.393 122.714 121.300 0.036 0.000 2.425 6 W HA -0.034 4.626 4.660 -0.001 0.000 0.277 6 W C 1.630 178.161 176.519 0.021 0.000 1.231 6 W CA 1.031 58.390 57.345 0.023 0.000 1.248 6 W CB 0.161 29.631 29.460 0.016 0.000 1.117 6 W HN 0.189 nan 8.180 nan 0.000 0.568 7 K N 0.185 120.715 120.400 0.217 0.000 2.378 7 K HA 0.481 4.800 4.320 -0.002 0.000 0.244 7 K C -0.319 176.331 176.600 0.082 0.000 1.039 7 K CA -1.159 55.204 56.287 0.127 0.000 0.863 7 K CB 0.662 33.230 32.500 0.114 0.000 1.326 7 K HN -0.195 nan 8.250 nan 0.000 0.460 8 R N 1.594 122.123 120.500 0.049 0.000 2.537 8 R HA 0.039 4.378 4.340 -0.002 0.000 0.281 8 R C -1.836 174.484 176.300 0.033 0.000 0.988 8 R CA -0.965 55.147 56.100 0.021 0.000 1.077 8 R CB -0.410 29.891 30.300 0.002 0.000 0.932 8 R HN 0.359 nan 8.270 nan 0.000 0.409 9 P HA 0.039 nan 4.420 nan 0.000 0.241 9 P C -0.658 176.599 177.300 -0.072 0.000 1.760 9 P CA 0.134 63.227 63.100 -0.012 0.000 1.081 9 P CB 0.212 31.841 31.700 -0.119 0.000 1.975 10 V N 3.630 123.536 119.914 -0.013 0.000 2.394 10 V HA 0.319 4.438 4.120 -0.002 0.000 0.282 10 V C 0.801 176.876 176.094 -0.031 0.000 1.031 10 V CA -0.480 61.786 62.300 -0.057 0.000 0.881 10 V CB 1.869 33.666 31.823 -0.044 0.000 0.982 10 V HN 0.294 nan 8.190 nan 0.000 0.451 11 V N 2.522 122.377 119.914 -0.097 0.000 3.164 11 V HA 0.757 4.876 4.120 -0.002 0.000 0.313 11 V C -0.179 175.822 176.094 -0.156 0.000 1.188 11 V CA -0.635 61.626 62.300 -0.066 0.000 1.058 11 V CB 2.268 34.085 31.823 -0.011 0.000 1.110 11 V HN 0.651 nan 8.190 nan 0.000 0.453 12 T N 1.572 116.041 114.554 -0.141 0.000 2.867 12 T HA 0.854 5.203 4.350 -0.002 0.000 0.282 12 T C -0.079 174.419 174.700 -0.336 0.000 1.000 12 T CA 0.326 62.278 62.100 -0.246 0.000 1.042 12 T CB 1.225 69.977 68.868 -0.194 0.000 0.973 12 T HN 1.426 nan 8.240 nan 0.000 0.465 13 A N 2.265 124.796 122.820 -0.483 0.000 2.479 13 A HA 0.819 5.138 4.320 -0.002 0.000 0.296 13 A C -1.925 175.211 177.584 -0.747 0.000 1.121 13 A CA -0.830 50.942 52.037 -0.442 0.000 0.743 13 A CB 1.133 20.036 19.000 -0.161 0.000 1.323 13 A HN 0.763 nan 8.150 nan 0.000 0.415 14 Y N -0.236 120.101 120.300 0.062 0.000 2.335 14 Y HA 0.614 5.163 4.550 -0.002 0.000 0.338 14 Y C -0.190 175.753 175.900 0.072 0.000 0.977 14 Y CA -0.484 57.644 58.100 0.046 0.000 1.114 14 Y CB 1.627 40.108 38.460 0.034 0.000 1.182 14 Y HN 0.419 nan 8.280 nan 0.000 0.463 15 I N 4.063 124.701 120.570 0.115 0.000 2.390 15 I HA 0.218 4.387 4.170 -0.002 0.000 0.283 15 I C -0.435 175.721 176.117 0.065 0.000 1.016 15 I CA -0.431 60.926 61.300 0.095 0.000 1.151 15 I CB 0.952 38.999 38.000 0.078 0.000 1.293 15 I HN 0.640 nan 8.210 nan 0.000 0.458 16 E N 4.863 125.101 120.200 0.062 0.000 2.360 16 E HA -0.278 4.071 4.350 -0.002 0.000 0.238 16 E C 0.986 177.619 176.600 0.055 0.000 1.186 16 E CA 1.074 57.498 56.400 0.040 0.000 0.719 16 E CB -1.336 28.364 29.700 0.001 0.000 1.236 16 E HN 1.173 nan 8.360 nan 0.000 0.386 17 G N -0.231 108.630 108.800 0.102 0.000 3.079 17 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.214 17 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.214 17 G C 0.163 175.169 174.900 0.177 0.000 1.335 17 G CA 0.115 45.280 45.100 0.108 0.000 0.822 17 G HN 0.328 nan 8.290 nan 0.000 0.545 18 Q N 2.721 122.588 119.800 0.111 0.000 2.264 18 Q HA 0.299 4.638 4.340 -0.002 0.000 0.296 18 Q C -2.344 173.713 176.000 0.096 0.000 1.103 18 Q CA -0.553 55.304 55.803 0.090 0.000 0.967 18 Q CB 0.451 29.208 28.738 0.030 0.000 1.090 18 Q HN 0.374 nan 8.270 nan 0.000 0.379 19 P HA 0.231 nan 4.420 nan 0.000 0.275 19 P C -0.886 176.339 177.300 -0.126 0.000 1.228 19 P CA -0.263 62.788 63.100 -0.082 0.000 0.786 19 P CB 1.088 32.843 31.700 0.092 0.000 0.927 20 V N 1.272 121.049 119.914 -0.229 0.000 3.177 20 V HA 0.193 4.312 4.120 -0.002 0.000 0.287 20 V C -1.467 174.480 176.094 -0.246 0.000 1.465 20 V CA -0.674 61.517 62.300 -0.183 0.000 1.020 20 V CB 2.312 34.046 31.823 -0.148 0.000 1.152 20 V HN 0.441 nan 8.190 nan 0.000 0.448 21 E N 2.953 123.033 120.200 -0.200 0.000 2.174 21 E HA 0.607 4.956 4.350 -0.002 0.000 0.282 21 E C -0.982 175.457 176.600 -0.267 0.000 0.992 21 E CA -0.401 55.871 56.400 -0.214 0.000 0.803 21 E CB 2.079 31.698 29.700 -0.136 0.000 1.090 21 E HN 0.685 nan 8.360 nan 0.000 0.396 22 V N 1.065 120.757 119.914 -0.370 0.000 2.735 22 V HA 0.489 4.608 4.120 -0.002 0.000 0.310 22 V C -0.557 175.343 176.094 -0.324 0.000 1.061 22 V CA -1.252 60.764 62.300 -0.473 0.000 0.913 22 V CB 1.510 32.664 31.823 -1.115 0.000 1.005 22 V HN 0.497 nan 8.190 nan 0.000 0.428 23 L N 4.669 125.763 121.223 -0.215 0.000 2.326 23 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 23 L C -0.342 176.462 176.870 -0.110 0.000 1.092 23 L CA -0.062 54.695 54.840 -0.138 0.000 0.810 23 L CB 0.842 42.848 42.059 -0.087 0.000 1.153 23 L HN 0.724 nan 8.230 nan 0.000 0.439 24 L N 5.088 126.238 121.223 -0.122 0.000 2.295 24 L HA 0.333 4.671 4.340 -0.002 0.000 0.288 24 L C -0.630 176.196 176.870 -0.073 0.000 1.079 24 L CA -0.137 54.644 54.840 -0.099 0.000 0.830 24 L CB 0.480 42.400 42.059 -0.232 0.000 1.200 24 L HN 0.602 nan 8.230 nan 0.000 0.438 25 D N 1.767 122.152 120.400 -0.025 0.000 2.454 25 D HA 0.123 4.762 4.640 -0.002 0.000 0.247 25 D C 1.084 177.371 176.300 -0.022 0.000 1.129 25 D CA -0.397 53.587 54.000 -0.026 0.000 0.877 25 D CB 1.504 42.298 40.800 -0.010 0.000 1.082 25 D HN 0.529 nan 8.370 nan 0.000 0.537 26 T N -0.242 114.293 114.554 -0.033 0.000 3.118 26 T HA 0.097 4.446 4.350 -0.002 0.000 0.260 26 T C 1.621 176.305 174.700 -0.025 0.000 1.139 26 T CA 0.477 62.559 62.100 -0.029 0.000 1.085 26 T CB 0.220 69.069 68.868 -0.032 0.000 0.934 26 T HN 0.298 nan 8.240 nan 0.000 0.518 27 G N 0.638 109.422 108.800 -0.026 0.000 2.939 27 G HA2 0.499 4.458 3.960 -0.002 0.000 0.210 27 G HA3 0.499 4.458 3.960 -0.002 0.000 0.210 27 G C 0.516 175.402 174.900 -0.024 0.000 1.160 27 G CA 0.012 45.096 45.100 -0.026 0.000 0.770 27 G HN 0.771 nan 8.290 nan 0.000 0.543 28 A N 0.662 123.471 122.820 -0.019 0.000 2.289 28 A HA 0.494 4.813 4.320 -0.002 0.000 0.298 28 A C 0.801 178.377 177.584 -0.013 0.000 1.208 28 A CA -0.422 51.606 52.037 -0.014 0.000 0.845 28 A CB 0.669 19.668 19.000 -0.003 0.000 1.125 28 A HN 0.095 nan 8.150 nan 0.000 0.517 29 D N 1.119 121.511 120.400 -0.013 0.000 2.149 29 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 29 D C 0.114 176.407 176.300 -0.013 0.000 0.972 29 D CA 1.394 55.386 54.000 -0.013 0.000 0.835 29 D CB 0.277 41.071 40.800 -0.009 0.000 0.966 29 D HN 0.628 nan 8.370 nan 0.000 0.476 30 D N -0.492 119.905 120.400 -0.006 0.000 2.650 30 D HA 0.398 5.037 4.640 -0.002 0.000 0.255 30 D C -0.491 175.814 176.300 0.009 0.000 1.135 30 D CA -0.442 53.556 54.000 -0.004 0.000 1.099 30 D CB 1.604 42.407 40.800 0.006 0.000 1.273 30 D HN -0.255 nan 8.370 nan 0.000 0.628 31 S N -0.019 115.691 115.700 0.017 0.000 2.521 31 S HA 0.656 5.125 4.470 -0.002 0.000 0.295 31 S C -0.499 174.149 174.600 0.080 0.000 1.098 31 S CA -0.681 57.556 58.200 0.061 0.000 0.999 31 S CB 1.537 64.741 63.200 0.007 0.000 1.034 31 S HN 0.418 nan 8.310 nan 0.000 0.483 32 I N 3.046 123.677 120.570 0.102 0.000 2.656 32 I HA 0.747 4.916 4.170 -0.002 0.000 0.292 32 I C -1.531 174.634 176.117 0.081 0.000 1.144 32 I CA -0.909 60.441 61.300 0.083 0.000 1.038 32 I CB 1.528 39.557 38.000 0.049 0.000 1.244 32 I HN 0.532 nan 8.210 nan 0.000 0.420 33 V N 3.781 123.738 119.914 0.072 0.000 2.914 33 V HA 1.000 5.119 4.120 -0.002 0.000 0.314 33 V C -0.178 175.926 176.094 0.017 0.000 1.084 33 V CA -0.422 61.901 62.300 0.039 0.000 0.963 33 V CB 1.108 32.961 31.823 0.051 0.000 1.025 33 V HN 0.903 nan 8.190 nan 0.000 0.432 34 A N 1.509 124.326 122.820 -0.005 0.000 2.313 34 A HA 0.898 5.217 4.320 -0.002 0.000 0.323 34 A C 1.126 178.698 177.584 -0.019 0.000 1.133 34 A CA -0.249 51.782 52.037 -0.010 0.000 0.847 34 A CB 0.930 19.922 19.000 -0.013 0.000 1.308 34 A HN 2.748 nan 8.150 nan 0.000 0.475 35 G N -1.016 107.772 108.800 -0.019 0.000 2.166 35 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.260 35 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.260 35 G C -0.092 174.793 174.900 -0.025 0.000 0.986 35 G CA 0.636 45.723 45.100 -0.022 0.000 0.683 35 G HN 0.668 nan 8.290 nan 0.000 0.527 36 I N 0.374 120.926 120.570 -0.030 0.000 2.474 36 I HA 0.429 4.598 4.170 -0.002 0.000 0.294 36 I C -0.081 176.001 176.117 -0.058 0.000 1.005 36 I CA -1.963 59.312 61.300 -0.041 0.000 1.113 36 I CB 1.663 39.635 38.000 -0.045 0.000 1.289 36 I HN 0.086 nan 8.210 nan 0.000 0.436 37 E N 5.277 125.443 120.200 -0.056 0.000 2.105 37 E HA 0.227 4.576 4.350 -0.002 0.000 0.285 37 E C 0.215 176.745 176.600 -0.117 0.000 1.055 37 E CA -0.080 56.284 56.400 -0.061 0.000 0.843 37 E CB 1.132 30.814 29.700 -0.031 0.000 1.067 37 E HN 0.322 nan 8.360 nan 0.000 0.398 38 L N 2.221 123.325 121.223 -0.199 0.000 2.749 38 L HA 0.400 4.739 4.340 -0.002 0.000 0.242 38 L C 0.888 177.585 176.870 -0.290 0.000 1.103 38 L CA 1.107 55.690 54.840 -0.429 0.000 0.906 38 L CB -0.007 41.460 42.059 -0.987 0.000 1.228 38 L HN 0.747 nan 8.230 nan 0.000 0.517 39 G N 0.290 109.090 108.800 -0.000 0.000 2.416 39 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.203 39 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.203 39 G C 0.204 175.361 174.900 0.428 0.000 1.227 39 G CA 0.112 45.316 45.100 0.173 0.000 1.041 39 G HN 0.134 nan 8.290 nan 0.000 0.546 40 N N 0.103 119.020 118.700 0.362 0.000 2.250 40 N HA 0.142 4.880 4.740 -0.002 0.000 0.190 40 N C 0.513 176.130 175.510 0.178 0.000 1.116 40 N CA 0.493 53.741 53.050 0.329 0.000 0.881 40 N CB 0.104 38.686 38.487 0.159 0.000 1.006 40 N HN 0.495 nan 8.380 nan 0.000 0.491 41 N N 0.935 119.782 118.700 0.244 0.000 3.105 41 N HA 0.131 4.870 4.740 -0.002 0.000 0.256 41 N C -1.529 173.987 175.510 0.011 0.000 1.174 41 N CA -0.426 52.659 53.050 0.058 0.000 1.030 41 N CB 0.345 38.891 38.487 0.099 0.000 1.305 41 N HN 0.272 nan 8.380 nan 0.000 0.509 42 Y N -1.890 118.277 120.300 -0.222 0.000 2.545 42 Y HA 0.660 5.209 4.550 -0.002 0.000 0.348 42 Y C -0.540 175.199 175.900 -0.269 0.000 1.002 42 Y CA -1.310 56.486 58.100 -0.507 0.000 1.039 42 Y CB 1.022 38.840 38.460 -1.071 0.000 1.271 42 Y HN -0.120 nan 8.280 nan 0.000 0.467 43 S N 3.634 119.247 115.700 -0.144 0.000 2.565 43 S HA 0.558 5.027 4.470 -0.002 0.000 0.290 43 S C -2.778 171.853 174.600 0.052 0.000 1.150 43 S CA -1.473 56.677 58.200 -0.083 0.000 1.058 43 S CB 1.333 64.493 63.200 -0.067 0.000 1.032 43 S HN 0.547 nan 8.310 nan 0.000 0.510 44 P HA 0.362 nan 4.420 nan 0.000 0.285 44 P C -0.985 176.339 177.300 0.041 0.000 1.259 44 P CA -0.506 62.647 63.100 0.088 0.000 0.794 44 P CB 0.712 32.462 31.700 0.084 0.000 0.940 45 K N 2.642 123.066 120.400 0.040 0.000 2.444 45 K HA 0.608 4.927 4.320 -0.002 0.000 0.252 45 K C -0.432 176.199 176.600 0.052 0.000 0.993 45 K CA -1.014 55.295 56.287 0.038 0.000 0.847 45 K CB 2.265 34.786 32.500 0.035 0.000 1.340 45 K HN 0.453 nan 8.250 nan 0.000 0.446 46 I N 1.712 122.323 120.570 0.068 0.000 2.436 46 I HA 0.274 4.443 4.170 -0.002 0.000 0.289 46 I C -0.174 176.039 176.117 0.160 0.000 1.010 46 I CA -1.047 60.324 61.300 0.119 0.000 1.098 46 I CB 1.992 40.055 38.000 0.105 0.000 1.266 46 I HN 0.271 nan 8.210 nan 0.000 0.434 47 V N 2.937 122.946 119.914 0.159 0.000 2.919 47 V HA 1.038 5.157 4.120 -0.002 0.000 0.316 47 V C -0.245 175.870 176.094 0.034 0.000 1.077 47 V CA -0.338 62.025 62.300 0.104 0.000 0.977 47 V CB 1.792 33.636 31.823 0.034 0.000 1.039 47 V HN 0.779 nan 8.190 nan 0.000 0.441 48 G N 0.597 109.276 108.800 -0.201 0.000 2.620 48 G HA2 0.798 4.757 3.960 -0.002 0.000 0.301 48 G HA3 0.798 4.757 3.960 -0.002 0.000 0.301 48 G C -0.422 174.256 174.900 -0.370 0.000 1.347 48 G CA -0.167 44.554 45.100 -0.632 0.000 0.971 48 G HN 1.391 nan 8.290 nan 0.000 0.488 49 G N -0.065 108.545 108.800 -0.316 0.000 3.252 49 G HA2 0.512 4.471 3.960 -0.002 0.000 0.181 49 G HA3 0.512 4.471 3.960 -0.002 0.000 0.181 49 G C -0.305 174.480 174.900 -0.192 0.000 1.187 49 G CA -0.873 44.108 45.100 -0.198 0.000 0.886 49 G HN 0.563 nan 8.290 nan 0.000 0.615 50 I N 1.727 122.225 120.570 -0.119 0.000 2.845 50 I HA 0.196 4.365 4.170 -0.002 0.000 0.296 50 I C 1.790 177.853 176.117 -0.090 0.000 1.216 50 I CA 1.912 63.158 61.300 -0.090 0.000 1.438 50 I CB -0.074 37.891 38.000 -0.059 0.000 1.342 50 I HN 1.238 nan 8.210 nan 0.000 0.577 51 G N 3.894 112.652 108.800 -0.071 0.000 2.184 51 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.264 51 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.264 51 G C 0.613 175.486 174.900 -0.045 0.000 0.975 51 G CA 0.356 45.429 45.100 -0.045 0.000 0.642 51 G HN 1.684 nan 8.290 nan 0.000 0.536 52 G N -1.757 106.969 108.800 -0.123 0.000 2.270 52 G HA2 0.465 4.424 3.960 -0.002 0.000 0.268 52 G HA3 0.465 4.424 3.960 -0.002 0.000 0.268 52 G C -0.766 173.939 174.900 -0.325 0.000 1.312 52 G CA -0.224 44.806 45.100 -0.116 0.000 1.050 52 G HN 0.986 nan 8.290 nan 0.000 0.474 53 F N 0.034 119.984 119.950 -0.000 0.000 2.507 53 F HA 0.852 5.378 4.527 -0.002 0.000 0.327 53 F C 0.469 176.270 175.800 0.001 0.000 1.068 53 F CA -0.966 57.034 58.000 0.000 0.000 0.965 53 F CB 1.925 40.925 39.000 0.001 0.000 1.192 53 F HN 0.295 nan 8.300 nan 0.000 0.476 54 I N 1.738 122.407 120.570 0.166 0.000 2.689 54 I HA 0.272 4.441 4.170 -0.002 0.000 0.299 54 I C -0.854 175.322 176.117 0.099 0.000 1.059 54 I CA -0.942 60.416 61.300 0.095 0.000 1.055 54 I CB 2.050 40.075 38.000 0.042 0.000 1.243 54 I HN 0.490 nan 8.210 nan 0.000 0.425 55 N N 3.510 122.249 118.700 0.065 0.000 2.426 55 N HA 0.360 5.099 4.740 -0.002 0.000 0.257 55 N C -0.161 175.367 175.510 0.029 0.000 1.002 55 N CA -0.086 52.993 53.050 0.049 0.000 0.942 55 N CB 1.689 40.198 38.487 0.036 0.000 1.112 55 N HN 0.673 nan 8.380 nan 0.000 0.499 56 T N -0.904 113.667 114.554 0.029 0.000 2.940 56 T HA 0.526 4.875 4.350 -0.002 0.000 0.288 56 T C -0.202 174.491 174.700 -0.011 0.000 1.045 56 T CA -0.851 61.257 62.100 0.013 0.000 1.018 56 T CB 1.998 70.884 68.868 0.030 0.000 1.151 56 T HN 0.157 nan 8.240 nan 0.000 0.529 57 K N 1.023 121.395 120.400 -0.048 0.000 2.244 57 K HA 0.392 4.711 4.320 -0.002 0.000 0.260 57 K C -0.631 175.902 176.600 -0.111 0.000 0.951 57 K CA -0.644 55.555 56.287 -0.147 0.000 0.826 57 K CB 1.982 34.204 32.500 -0.465 0.000 1.108 57 K HN 0.676 nan 8.250 nan 0.000 0.433 58 E N 3.337 123.458 120.200 -0.132 0.000 2.151 58 E HA 0.223 4.572 4.350 -0.002 0.000 0.275 58 E C -1.422 175.080 176.600 -0.163 0.000 0.936 58 E CA -0.601 55.761 56.400 -0.063 0.000 0.777 58 E CB 0.787 30.480 29.700 -0.013 0.000 1.108 58 E HN 0.415 nan 8.360 nan 0.000 0.401 59 Y N 2.463 122.810 120.300 0.077 0.000 2.425 59 Y HA 0.375 4.924 4.550 -0.002 0.000 0.344 59 Y C 0.091 176.014 175.900 0.037 0.000 0.969 59 Y CA -0.849 57.294 58.100 0.072 0.000 1.052 59 Y CB 1.861 40.362 38.460 0.069 0.000 1.215 59 Y HN 0.284 nan 8.280 nan 0.000 0.451 60 K N 1.028 121.531 120.400 0.172 0.000 2.238 60 K HA 0.401 4.720 4.320 -0.002 0.000 0.239 60 K C -0.454 176.195 176.600 0.081 0.000 0.987 60 K CA -1.064 55.279 56.287 0.094 0.000 0.857 60 K CB 1.172 33.705 32.500 0.055 0.000 1.154 60 K HN 0.753 nan 8.250 nan 0.000 0.439 61 N N -0.668 118.059 118.700 0.045 0.000 2.758 61 N HA -0.163 4.575 4.740 -0.002 0.000 0.248 61 N C -1.240 174.288 175.510 0.031 0.000 1.076 61 N CA 0.104 53.172 53.050 0.030 0.000 0.696 61 N CB -1.103 37.403 38.487 0.031 0.000 0.979 61 N HN 0.089 nan 8.380 nan 0.000 0.550 62 V N 0.505 120.435 119.914 0.027 0.000 2.465 62 V HA 0.128 4.247 4.120 -0.002 0.000 0.279 62 V C 0.822 176.920 176.094 0.006 0.000 1.045 62 V CA -0.412 61.897 62.300 0.015 0.000 0.938 62 V CB 1.679 33.510 31.823 0.013 0.000 0.986 62 V HN 0.176 nan 8.190 nan 0.000 0.467 63 E N 4.036 124.245 120.200 0.014 0.000 2.217 63 E HA 0.272 4.621 4.350 -0.002 0.000 0.279 63 E C -1.266 175.359 176.600 0.042 0.000 1.068 63 E CA -0.420 55.994 56.400 0.024 0.000 0.882 63 E CB 0.771 30.489 29.700 0.031 0.000 1.039 63 E HN 0.451 nan 8.360 nan 0.000 0.418 64 I N 4.135 124.727 120.570 0.037 0.000 2.441 64 I HA 0.208 4.376 4.170 -0.002 0.000 0.295 64 I C -0.159 176.022 176.117 0.108 0.000 0.994 64 I CA -0.293 61.052 61.300 0.074 0.000 1.144 64 I CB 1.913 39.900 38.000 -0.021 0.000 1.314 64 I HN 0.443 nan 8.210 nan 0.000 0.445 65 E N 4.658 124.967 120.200 0.182 0.000 2.220 65 E HA 0.671 5.020 4.350 -0.002 0.000 0.256 65 E C -1.622 175.124 176.600 0.243 0.000 0.881 65 E CA -0.394 56.136 56.400 0.216 0.000 0.766 65 E CB 2.039 31.909 29.700 0.282 0.000 1.187 65 E HN 0.399 nan 8.360 nan 0.000 0.419 66 V N 5.354 125.385 119.914 0.195 0.000 3.012 66 V HA 0.330 4.449 4.120 -0.002 0.000 0.307 66 V C -0.338 175.845 176.094 0.149 0.000 1.166 66 V CA -0.557 61.844 62.300 0.169 0.000 0.974 66 V CB 1.445 33.403 31.823 0.225 0.000 1.040 66 V HN 0.898 nan 8.190 nan 0.000 0.428 67 L N 4.564 125.871 121.223 0.140 0.000 4.001 67 L HA -0.259 4.080 4.340 -0.002 0.000 0.413 67 L C 0.894 177.835 176.870 0.118 0.000 1.185 67 L CA 1.089 56.010 54.840 0.136 0.000 0.963 67 L CB -2.034 40.111 42.059 0.143 0.000 1.976 67 L HN 1.067 nan 8.230 nan 0.000 0.939 68 N N -2.409 116.366 118.700 0.124 0.000 2.955 68 N HA -0.190 4.549 4.740 -0.002 0.000 0.230 68 N C 0.248 175.806 175.510 0.081 0.000 0.891 68 N CA 2.020 55.129 53.050 0.098 0.000 1.002 68 N CB -0.319 38.213 38.487 0.076 0.000 1.063 68 N HN 0.557 nan 8.380 nan 0.000 0.601 69 K N 1.039 121.490 120.400 0.084 0.000 2.090 69 K HA 0.377 4.696 4.320 -0.002 0.000 0.250 69 K C -0.070 176.572 176.600 0.070 0.000 1.004 69 K CA -0.256 56.070 56.287 0.065 0.000 0.919 69 K CB 1.218 33.752 32.500 0.057 0.000 1.045 69 K HN -0.024 nan 8.250 nan 0.000 0.471 70 K N 1.801 122.230 120.400 0.049 0.000 2.507 70 K HA 0.302 4.620 4.320 -0.002 0.000 0.252 70 K C -1.214 175.401 176.600 0.024 0.000 0.943 70 K CA -0.592 55.723 56.287 0.046 0.000 0.808 70 K CB 1.490 34.015 32.500 0.042 0.000 1.142 70 K HN 0.491 nan 8.250 nan 0.000 0.426 71 V N 0.502 120.424 119.914 0.012 0.000 3.040 71 V HA 0.654 4.773 4.120 -0.002 0.000 0.312 71 V C -0.757 175.328 176.094 -0.015 0.000 1.115 71 V CA -1.228 61.066 62.300 -0.011 0.000 0.998 71 V CB 1.863 33.664 31.823 -0.037 0.000 1.042 71 V HN 0.722 nan 8.190 nan 0.000 0.433 72 R N 1.326 121.816 120.500 -0.017 0.000 2.407 72 R HA 0.884 5.222 4.340 -0.002 0.000 0.303 72 R C -0.393 175.887 176.300 -0.033 0.000 0.981 72 R CA -0.076 56.015 56.100 -0.016 0.000 0.905 72 R CB 1.889 32.187 30.300 -0.003 0.000 1.099 72 R HN 1.185 nan 8.270 nan 0.000 0.459 73 A N 1.441 124.238 122.820 -0.039 0.000 2.594 73 A HA 0.489 4.808 4.320 -0.002 0.000 0.291 73 A C -0.815 176.753 177.584 -0.027 0.000 1.105 73 A CA -0.687 51.314 52.037 -0.060 0.000 0.694 73 A CB 1.869 20.788 19.000 -0.134 0.000 1.291 73 A HN 0.537 nan 8.150 nan 0.000 0.410 74 T N 1.244 115.785 114.554 -0.023 0.000 2.832 74 T HA 0.518 4.867 4.350 -0.002 0.000 0.296 74 T C -0.324 174.379 174.700 0.005 0.000 0.968 74 T CA 0.630 62.738 62.100 0.013 0.000 1.107 74 T CB -0.010 68.866 68.868 0.013 0.000 0.916 74 T HN 0.490 nan 8.240 nan 0.000 0.517 75 I N 2.902 123.512 120.570 0.065 0.000 2.686 75 I HA 0.510 4.679 4.170 -0.002 0.000 0.295 75 I C -0.925 175.285 176.117 0.156 0.000 1.114 75 I CA -1.068 60.278 61.300 0.077 0.000 1.038 75 I CB 1.959 39.995 38.000 0.061 0.000 1.238 75 I HN 0.555 nan 8.210 nan 0.000 0.420 76 M N 4.675 124.349 119.600 0.124 0.000 2.423 76 M HA 0.432 4.911 4.480 -0.002 0.000 0.335 76 M C -0.541 175.842 176.300 0.137 0.000 1.177 76 M CA -0.530 54.851 55.300 0.134 0.000 1.038 76 M CB 2.034 34.679 32.600 0.075 0.000 1.641 76 M HN 0.584 nan 8.290 nan 0.000 0.455 77 T N -0.382 114.262 114.554 0.151 0.000 2.823 77 T HA 0.916 5.265 4.350 -0.002 0.000 0.279 77 T C -0.268 174.455 174.700 0.038 0.000 0.998 77 T CA -0.764 61.392 62.100 0.093 0.000 0.994 77 T CB 1.663 70.601 68.868 0.117 0.000 0.960 77 T HN 0.884 nan 8.240 nan 0.000 0.448 78 G N 0.839 109.652 108.800 0.022 0.000 2.576 78 G HA2 0.444 4.403 3.960 -0.002 0.000 0.290 78 G HA3 0.444 4.403 3.960 -0.002 0.000 0.290 78 G C -1.675 173.228 174.900 0.005 0.000 1.442 78 G CA -0.906 44.199 45.100 0.009 0.000 0.792 78 G HN 0.669 nan 8.290 nan 0.000 0.491 79 D N 0.482 120.884 120.400 0.003 0.000 2.489 79 D HA 0.420 5.058 4.640 -0.002 0.000 0.237 79 D C 0.261 176.560 176.300 -0.000 0.000 1.212 79 D CA 0.612 54.612 54.000 0.000 0.000 1.058 79 D CB 0.268 41.070 40.800 0.002 0.000 1.098 79 D HN 0.354 nan 8.370 nan 0.000 0.509 80 T N 2.168 116.720 114.554 -0.003 0.000 2.856 80 T HA 0.425 4.774 4.350 -0.002 0.000 0.283 80 T C -1.666 173.026 174.700 -0.013 0.000 1.008 80 T CA -2.030 60.066 62.100 -0.007 0.000 0.997 80 T CB 1.526 70.391 68.868 -0.004 0.000 0.992 80 T HN 0.026 nan 8.240 nan 0.000 0.454 81 P HA 0.244 nan 4.420 nan 0.000 0.222 81 P C 0.065 177.351 177.300 -0.024 0.000 1.147 81 P CA 0.575 63.664 63.100 -0.018 0.000 0.790 81 P CB 0.102 31.791 31.700 -0.018 0.000 0.780 82 I N -2.797 117.756 120.570 -0.028 0.000 2.746 82 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 82 I C -1.917 174.173 176.117 -0.044 0.000 1.600 82 I CA -0.925 60.351 61.300 -0.040 0.000 1.019 82 I CB 1.727 39.704 38.000 -0.039 0.000 1.426 82 I HN -0.406 nan 8.210 nan 0.000 0.460 83 N N 7.013 125.672 118.700 -0.070 0.000 2.472 83 N HA 0.561 5.300 4.740 -0.002 0.000 0.277 83 N C -1.093 174.371 175.510 -0.077 0.000 1.081 83 N CA 0.010 53.015 53.050 -0.075 0.000 0.973 83 N CB 1.577 39.986 38.487 -0.131 0.000 1.105 83 N HN 0.434 nan 8.380 nan 0.000 0.470 84 I N 2.275 122.849 120.570 0.005 0.000 2.378 84 I HA 0.289 4.457 4.170 -0.002 0.000 0.291 84 I C -0.609 175.666 176.117 0.263 0.000 0.992 84 I CA -0.619 60.716 61.300 0.058 0.000 1.154 84 I CB 0.995 39.021 38.000 0.043 0.000 1.315 84 I HN 0.190 nan 8.210 nan 0.000 0.448 85 F N 4.824 124.741 119.950 -0.056 0.000 2.313 85 F HA 0.533 5.059 4.527 -0.002 0.000 0.369 85 F C 0.877 176.643 175.800 -0.056 0.000 1.109 85 F CA -1.068 56.899 58.000 -0.056 0.000 1.132 85 F CB 0.913 39.871 39.000 -0.070 0.000 1.291 85 F HN 0.463 nan 8.300 nan 0.000 0.496 86 G N 3.364 112.214 108.800 0.085 0.000 2.543 86 G HA2 0.246 4.205 3.960 -0.002 0.000 0.267 86 G HA3 0.246 4.205 3.960 -0.002 0.000 0.267 86 G C 0.993 175.882 174.900 -0.017 0.000 1.406 86 G CA -0.557 44.555 45.100 0.021 0.000 1.048 86 G HN 0.542 nan 8.290 nan 0.000 0.548 87 R N 0.214 120.700 120.500 -0.024 0.000 2.189 87 R HA -0.080 4.258 4.340 -0.002 0.000 0.218 87 R C 2.362 178.634 176.300 -0.045 0.000 1.074 87 R CA 1.144 57.225 56.100 -0.031 0.000 0.991 87 R CB -0.063 30.223 30.300 -0.024 0.000 0.883 87 R HN 0.647 nan 8.270 nan 0.000 0.457 88 N N 0.970 119.637 118.700 -0.055 0.000 2.244 88 N HA -0.173 4.566 4.740 -0.002 0.000 0.183 88 N C 1.494 176.940 175.510 -0.107 0.000 1.016 88 N CA 1.463 54.472 53.050 -0.069 0.000 0.866 88 N CB -0.124 38.324 38.487 -0.064 0.000 0.980 88 N HN 0.258 nan 8.380 nan 0.000 0.430 89 I N -0.335 120.139 120.570 -0.160 0.000 2.731 89 I HA -0.024 4.144 4.170 -0.002 0.000 0.260 89 I C 1.690 177.723 176.117 -0.140 0.000 1.138 89 I CA 0.055 61.215 61.300 -0.234 0.000 1.461 89 I CB 0.050 37.724 38.000 -0.544 0.000 1.128 89 I HN -0.067 nan 8.210 nan 0.000 0.438 90 L N 0.568 121.739 121.223 -0.088 0.000 2.079 90 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 90 L C 2.781 179.630 176.870 -0.036 0.000 1.081 90 L CA 2.407 57.221 54.840 -0.044 0.000 0.752 90 L CB -1.461 40.579 42.059 -0.031 0.000 0.896 90 L HN 0.405 nan 8.230 nan 0.000 0.433 91 T N -3.584 110.946 114.554 -0.040 0.000 2.777 91 T HA -0.103 4.245 4.350 -0.002 0.000 0.266 91 T C 1.957 176.640 174.700 -0.028 0.000 1.040 91 T CA 0.865 62.949 62.100 -0.028 0.000 1.141 91 T CB -0.678 68.174 68.868 -0.027 0.000 0.868 91 T HN 0.241 nan 8.240 nan 0.000 0.444 92 A N 1.371 124.165 122.820 -0.044 0.000 2.024 92 A HA 0.140 4.459 4.320 -0.002 0.000 0.220 92 A C 2.384 179.952 177.584 -0.026 0.000 1.164 92 A CA 1.153 53.165 52.037 -0.041 0.000 0.643 92 A CB -0.846 18.114 19.000 -0.066 0.000 0.806 92 A HN 0.557 nan 8.150 nan 0.000 0.451 93 L N -2.294 118.914 121.223 -0.024 0.000 2.162 93 L HA 0.168 4.507 4.340 -0.002 0.000 0.205 93 L C 1.864 178.741 176.870 0.011 0.000 1.086 93 L CA 0.919 55.758 54.840 -0.000 0.000 0.778 93 L CB -0.186 41.878 42.059 0.008 0.000 0.928 93 L HN 0.591 nan 8.230 nan 0.000 0.446 94 G N -0.968 107.836 108.800 0.006 0.000 2.159 94 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.170 94 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.170 94 G C 0.269 175.182 174.900 0.021 0.000 1.007 94 G CA -0.521 44.587 45.100 0.014 0.000 0.672 94 G HN 0.041 nan 8.290 nan 0.000 0.507 95 M N 1.726 121.335 119.600 0.015 0.000 2.245 95 M HA 0.435 4.913 4.480 -0.002 0.000 0.344 95 M C 0.727 177.033 176.300 0.010 0.000 1.170 95 M CA 0.842 56.151 55.300 0.016 0.000 1.135 95 M CB 0.898 33.494 32.600 -0.007 0.000 1.574 95 M HN 0.523 nan 8.290 nan 0.000 0.452 96 S N 2.714 118.426 115.700 0.020 0.000 2.661 96 S HA 0.826 5.295 4.470 -0.002 0.000 0.285 96 S C -1.205 173.405 174.600 0.017 0.000 1.138 96 S CA -1.088 57.120 58.200 0.014 0.000 0.855 96 S CB 2.227 65.439 63.200 0.019 0.000 1.136 96 S HN 0.603 nan 8.310 nan 0.000 0.484 97 L N 1.547 122.775 121.223 0.009 0.000 2.376 97 L HA 0.679 5.018 4.340 -0.002 0.000 0.275 97 L C -1.753 175.121 176.870 0.008 0.000 0.987 97 L CA -0.340 54.504 54.840 0.007 0.000 0.828 97 L CB 1.219 43.274 42.059 -0.007 0.000 1.249 97 L HN 0.767 nan 8.230 nan 0.000 0.409 98 N N 5.227 123.935 118.700 0.013 0.000 2.392 98 N HA 0.821 5.559 4.740 -0.002 0.000 0.283 98 N C -0.853 174.660 175.510 0.005 0.000 1.003 98 N CA -0.315 52.742 53.050 0.012 0.000 0.892 98 N CB 1.596 40.096 38.487 0.021 0.000 1.193 98 N HN 0.775 nan 8.380 nan 0.000 0.487 99 L N 0.000 121.224 121.223 0.002 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.841 54.840 0.001 0.000 0.813 99 L CB 0.000 42.063 42.059 0.007 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502