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 2pac_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEVLFKNK GCVACHAIDT KMVGPAYKDV AAKFAGQAGA EAELAQRIKN DATA SEQUENCE GSQGVWGPIP MPPNAVSDDE AQTLAKWVLS QK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 2 D N 1.414 121.738 120.400 -0.127 0.000 2.575 2 D HA 0.376 5.562 4.640 0.911 0.000 0.236 2 D C -1.893 174.216 176.300 -0.318 0.000 1.075 2 D CA -1.453 52.430 54.000 -0.194 0.000 0.860 2 D CB 2.042 42.737 40.800 -0.176 0.000 1.475 2 D HN 0.007 nan 8.370 nan 0.000 0.474 3 P HA -0.046 nan 4.420 nan 0.000 0.236 3 P C 0.632 177.158 177.300 -1.290 0.000 1.177 3 P CA 0.665 63.312 63.100 -0.755 0.000 0.773 3 P CB 0.273 31.546 31.700 -0.711 0.000 0.878 4 E N -0.471 118.986 120.200 -1.237 0.000 2.230 4 E HA -0.025 4.872 4.350 0.911 0.000 0.192 4 E C 1.575 177.986 176.600 -0.315 0.000 0.987 4 E CA 0.560 56.378 56.400 -0.971 0.000 0.841 4 E CB -0.878 28.619 29.700 -0.340 0.000 0.783 4 E HN -0.024 nan 8.360 nan 0.000 0.481 5 V N 1.064 120.812 119.914 -0.277 0.000 2.788 5 V HA -0.073 4.594 4.120 0.911 0.000 0.251 5 V C 2.087 178.092 176.094 -0.148 0.000 1.068 5 V CA 0.905 63.118 62.300 -0.146 0.000 1.090 5 V CB -0.177 31.574 31.823 -0.121 0.000 0.710 5 V HN 0.250 nan 8.190 nan 0.000 0.467 6 L N -1.029 120.071 121.223 -0.205 0.000 2.270 6 L HA -0.019 4.867 4.340 0.911 0.000 0.210 6 L C 2.202 178.983 176.870 -0.148 0.000 1.104 6 L CA 1.144 55.887 54.840 -0.161 0.000 0.804 6 L CB -0.395 41.571 42.059 -0.155 0.000 0.937 6 L HN 0.440 nan 8.230 nan 0.000 0.450 7 F N 1.459 121.190 119.950 -0.364 0.000 2.365 7 F HA -0.167 4.787 4.527 0.710 0.000 0.300 7 F C 2.213 177.912 175.800 -0.168 0.000 1.090 7 F CA 1.196 59.021 58.000 -0.292 0.000 1.408 7 F CB -0.080 38.609 39.000 -0.519 0.000 1.060 7 F HN -0.035 nan 8.300 nan 0.000 0.534 8 K N 0.358 120.558 120.400 -0.333 0.000 2.358 8 K HA 0.015 4.882 4.320 0.911 0.000 0.200 8 K C 1.069 177.539 176.600 -0.217 0.000 1.030 8 K CA 0.481 56.557 56.287 -0.350 0.000 1.097 8 K CB -0.677 31.762 32.500 -0.101 0.000 0.862 8 K HN 0.432 nan 8.250 nan 0.000 0.534 9 N N 0.862 119.454 118.700 -0.180 0.000 2.353 9 N HA -0.075 5.212 4.740 0.911 0.000 0.185 9 N C 0.942 176.382 175.510 -0.117 0.000 1.098 9 N CA 0.364 53.340 53.050 -0.123 0.000 0.872 9 N CB 0.459 38.887 38.487 -0.098 0.000 0.970 9 N HN 0.102 nan 8.380 nan 0.000 0.467 10 K N 0.120 120.430 120.400 -0.150 0.000 3.038 10 K HA 0.380 5.247 4.320 0.911 0.000 0.232 10 K C 0.836 177.361 176.600 -0.125 0.000 1.124 10 K CA 1.317 57.535 56.287 -0.115 0.000 1.232 10 K CB -0.231 32.212 32.500 -0.095 0.000 1.767 10 K HN 0.043 nan 8.250 nan 0.000 0.463 11 G N -0.780 107.927 108.800 -0.155 0.000 5.371 11 G HA2 0.073 4.580 3.960 0.911 0.000 0.208 11 G HA3 0.073 4.580 3.960 0.911 0.000 0.208 11 G C 0.630 175.448 174.900 -0.137 0.000 0.815 11 G CA -0.021 45.001 45.100 -0.130 0.000 0.735 11 G HN 0.389 nan 8.290 nan 0.000 0.284 12 C N -0.605 118.522 119.300 -0.288 0.000 2.462 12 C HA -0.030 4.976 4.460 0.911 0.000 0.278 12 C C 2.585 177.498 174.990 -0.129 0.000 1.253 12 C CA 1.012 59.885 59.018 -0.241 0.000 1.713 12 C CB -0.948 26.547 27.740 -0.408 0.000 2.049 12 C HN 0.285 nan 8.230 nan 0.000 0.477 13 V N 1.676 121.269 119.914 -0.535 0.000 3.330 13 V HA -0.120 4.546 4.120 0.911 0.000 0.273 13 V C 2.469 178.576 176.094 0.022 0.000 1.179 13 V CA 1.367 63.588 62.300 -0.131 0.000 1.174 13 V CB -0.994 30.703 31.823 -0.209 0.000 0.794 13 V HN 0.569 nan 8.190 nan 0.000 0.527 14 A N -0.404 122.414 122.820 -0.004 0.000 2.032 14 A HA -0.242 4.625 4.320 0.911 0.000 0.221 14 A C 1.757 179.375 177.584 0.057 0.000 1.165 14 A CA 2.037 54.087 52.037 0.022 0.000 0.645 14 A CB -0.549 18.461 19.000 0.017 0.000 0.807 14 A HN 1.047 nan 8.150 nan 0.000 0.453 15 C N -5.501 113.865 119.300 0.111 0.000 3.905 15 C HA 0.462 5.468 4.460 0.911 0.000 0.330 15 C C 1.094 176.111 174.990 0.045 0.000 2.776 15 C CA -0.355 58.701 59.018 0.063 0.000 1.565 15 C CB -1.454 26.294 27.740 0.013 0.000 3.175 15 C HN 0.537 nan 8.230 nan 0.000 0.359 16 H N 1.665 120.852 119.070 0.195 0.000 2.332 16 H HA 0.527 5.722 4.556 1.065 0.000 0.316 16 H C 1.540 177.040 175.328 0.286 0.000 1.069 16 H CA 2.048 58.286 56.048 0.317 0.000 1.484 16 H CB 0.475 30.669 29.762 0.721 0.000 1.496 16 H HN 0.848 nan 8.280 nan 0.000 0.623 17 A N 0.685 123.836 122.820 0.552 0.000 2.438 17 A HA -0.199 4.668 4.320 0.911 0.000 0.686 17 A C -0.020 177.647 177.584 0.138 0.000 0.140 17 A CA 0.432 52.658 52.037 0.314 0.000 0.026 17 A CB -1.183 17.912 19.000 0.157 0.000 3.973 17 A HN 0.319 nan 8.150 nan 0.000 0.548 18 I N 1.586 122.147 120.570 -0.014 0.000 3.862 18 I HA 0.283 5.000 4.170 0.911 0.000 0.328 18 I C 0.676 176.751 176.117 -0.069 0.000 1.474 18 I CA 1.319 62.525 61.300 -0.156 0.000 1.215 18 I CB -1.372 36.488 38.000 -0.232 0.000 1.183 18 I HN 0.685 nan 8.210 nan 0.000 0.413 19 D N -2.055 118.332 120.400 -0.023 0.000 3.691 19 D HA -0.026 5.160 4.640 0.911 0.000 0.377 19 D C 0.483 176.778 176.300 -0.010 0.000 0.761 19 D CA 0.063 54.051 54.000 -0.021 0.000 0.869 19 D CB -0.366 40.429 40.800 -0.009 0.000 1.713 19 D HN 0.227 nan 8.370 nan 0.000 0.229 20 T N -2.225 112.326 114.554 -0.006 0.000 2.864 20 T HA 0.630 5.526 4.350 0.911 0.000 0.299 20 T C -1.376 173.297 174.700 -0.045 0.000 1.166 20 T CA -0.841 61.253 62.100 -0.011 0.000 1.007 20 T CB 3.091 71.966 68.868 0.012 0.000 1.219 20 T HN 0.126 nan 8.240 nan 0.000 0.506 21 K N 1.309 121.681 120.400 -0.047 0.000 2.203 21 K HA 0.703 5.569 4.320 0.911 0.000 0.251 21 K C -0.323 176.245 176.600 -0.054 0.000 0.944 21 K CA -0.819 55.418 56.287 -0.084 0.000 0.829 21 K CB 1.945 34.408 32.500 -0.062 0.000 1.125 21 K HN 0.830 nan 8.250 nan 0.000 0.430 22 M N 2.157 121.709 119.600 -0.080 0.000 1.678 22 M HA 0.073 5.099 4.480 0.911 0.000 0.175 22 M C -0.429 175.835 176.300 -0.059 0.000 1.873 22 M CA 0.219 55.490 55.300 -0.049 0.000 0.787 22 M CB 0.436 33.016 32.600 -0.033 0.000 1.646 22 M HN 0.359 nan 8.290 nan 0.000 0.637 23 V N 0.273 120.134 119.914 -0.087 0.000 2.743 23 V HA 0.500 5.167 4.120 0.911 0.000 0.237 23 V C 1.256 177.256 176.094 -0.157 0.000 1.113 23 V CA 0.641 62.894 62.300 -0.079 0.000 1.141 23 V CB 0.066 31.865 31.823 -0.040 0.000 0.873 23 V HN 0.570 nan 8.190 nan 0.000 0.486 24 G N 1.474 110.087 108.800 -0.311 0.000 2.488 24 G HA2 0.546 5.053 3.960 0.911 0.000 0.318 24 G HA3 0.546 5.053 3.960 0.911 0.000 0.318 24 G C -2.795 171.676 174.900 -0.715 0.000 1.188 24 G CA -1.263 43.470 45.100 -0.611 0.000 0.944 24 G HN 0.201 nan 8.290 nan 0.000 0.495 25 P HA 0.302 nan 4.420 nan 0.000 0.275 25 P C -0.202 176.720 177.300 -0.631 0.000 1.227 25 P CA -0.069 62.462 63.100 -0.948 0.000 0.781 25 P CB 1.167 32.203 31.700 -1.107 0.000 0.906 26 A N 3.333 125.801 122.820 -0.586 0.000 2.492 26 A HA 0.040 4.906 4.320 0.911 0.000 0.254 26 A C 0.803 178.232 177.584 -0.258 0.000 1.091 26 A CA -0.065 51.815 52.037 -0.261 0.000 0.768 26 A CB -0.678 18.200 19.000 -0.204 0.000 1.028 26 A HN 0.535 nan 8.150 nan 0.000 0.498 27 Y N 1.997 122.144 120.300 -0.255 0.000 2.165 27 Y HA -0.226 4.522 4.550 0.331 0.000 0.286 27 Y C 2.396 178.073 175.900 -0.371 0.000 1.155 27 Y CA 2.473 60.343 58.100 -0.382 0.000 1.164 27 Y CB -0.049 37.973 38.460 -0.731 0.000 0.978 27 Y HN 0.791 nan 8.280 nan 0.000 0.513 28 K N -0.041 120.265 120.400 -0.157 0.000 2.148 28 K HA -0.168 4.698 4.320 0.911 0.000 0.204 28 K C 1.436 177.992 176.600 -0.075 0.000 1.050 28 K CA 1.598 57.804 56.287 -0.135 0.000 0.942 28 K CB -0.056 32.382 32.500 -0.104 0.000 0.724 28 K HN 0.168 nan 8.250 nan 0.000 0.446 29 D N -0.084 120.262 120.400 -0.091 0.000 2.183 29 D HA -0.101 5.086 4.640 0.911 0.000 0.203 29 D C 1.734 178.108 176.300 0.123 0.000 0.969 29 D CA 0.659 54.661 54.000 0.004 0.000 0.842 29 D CB 0.124 40.853 40.800 -0.117 0.000 0.957 29 D HN -0.012 nan 8.370 nan 0.000 0.484 30 V N 1.068 120.966 119.914 -0.026 0.000 2.490 30 V HA -0.205 4.461 4.120 0.911 0.000 0.250 30 V C 2.403 178.584 176.094 0.146 0.000 1.061 30 V CA 1.692 64.060 62.300 0.112 0.000 1.064 30 V CB -0.503 31.304 31.823 -0.028 0.000 0.670 30 V HN 0.178 nan 8.190 nan 0.000 0.461 31 A N -0.308 122.535 122.820 0.038 0.000 1.968 31 A HA 0.113 4.979 4.320 0.911 0.000 0.217 31 A C 2.110 179.733 177.584 0.065 0.000 1.169 31 A CA 1.421 53.478 52.037 0.034 0.000 0.638 31 A CB -0.382 18.593 19.000 -0.042 0.000 0.812 31 A HN 0.568 nan 8.150 nan 0.000 0.446 32 A N -1.785 121.079 122.820 0.073 0.000 2.337 32 A HA 0.317 5.184 4.320 0.911 0.000 0.227 32 A C 1.644 179.277 177.584 0.082 0.000 1.259 32 A CA 0.399 52.478 52.037 0.070 0.000 0.870 32 A CB -0.024 19.014 19.000 0.063 0.000 0.927 32 A HN 0.249 nan 8.150 nan 0.000 0.497 33 K N -1.511 118.953 120.400 0.107 0.000 2.506 33 K HA 0.325 5.192 4.320 0.911 0.000 0.237 33 K C 1.153 177.773 176.600 0.033 0.000 1.276 33 K CA 0.140 56.440 56.287 0.023 0.000 0.753 33 K CB -0.992 31.509 32.500 0.003 0.000 1.627 33 K HN 0.201 nan 8.250 nan 0.000 0.397 34 F N 2.303 122.280 119.950 0.045 0.000 2.015 34 F HA -0.098 4.967 4.527 0.898 0.000 0.297 34 F C 0.724 176.529 175.800 0.009 0.000 1.141 34 F CA 1.629 59.642 58.000 0.022 0.000 1.192 34 F CB -0.814 38.204 39.000 0.030 0.000 0.957 34 F HN 0.342 nan 8.300 nan 0.000 0.491 35 A N 0.187 123.147 122.820 0.233 0.000 1.732 35 A HA 0.196 5.062 4.320 0.911 0.000 0.232 35 A C 1.103 178.741 177.584 0.090 0.000 1.265 35 A CA 0.993 53.099 52.037 0.115 0.000 0.721 35 A CB -1.743 17.304 19.000 0.079 0.000 1.192 35 A HN 2.051 nan 8.150 nan 0.000 0.250 36 G N 0.457 109.293 108.800 0.061 0.000 2.203 36 G HA2 -0.014 4.492 3.960 0.911 0.000 0.231 36 G HA3 -0.014 4.492 3.960 0.911 0.000 0.231 36 G C -0.170 174.753 174.900 0.039 0.000 1.058 36 G CA 0.715 45.836 45.100 0.036 0.000 0.781 36 G HN 1.689 nan 8.290 nan 0.000 0.496 37 Q N -0.357 119.457 119.800 0.023 0.000 3.244 37 Q HA 0.641 5.528 4.340 0.911 0.000 0.249 37 Q C 0.054 175.943 176.000 -0.186 0.000 0.951 37 Q CA 0.328 56.134 55.803 0.005 0.000 0.740 37 Q CB 1.098 29.977 28.738 0.234 0.000 1.334 37 Q HN 0.972 nan 8.270 nan 0.000 0.448 38 A N 1.195 123.941 122.820 -0.123 0.000 2.511 38 A HA 0.677 5.543 4.320 0.911 0.000 0.340 38 A C 0.706 178.234 177.584 -0.093 0.000 1.396 38 A CA -0.156 51.792 52.037 -0.147 0.000 0.887 38 A CB 0.209 19.151 19.000 -0.098 0.000 1.145 38 A HN 0.659 nan 8.150 nan 0.000 0.497 39 G N -0.074 108.664 108.800 -0.103 0.000 4.008 39 G HA2 0.490 4.997 3.960 0.911 0.000 0.278 39 G HA3 0.490 4.997 3.960 0.911 0.000 0.278 39 G C 0.407 175.281 174.900 -0.042 0.000 1.021 39 G CA 0.968 46.039 45.100 -0.049 0.000 0.833 39 G HN 1.002 nan 8.290 nan 0.000 0.454 40 A N -0.483 122.293 122.820 -0.073 0.000 2.446 40 A HA 0.757 5.623 4.320 0.911 0.000 0.199 40 A C 1.088 178.644 177.584 -0.046 0.000 1.677 40 A CA 1.386 53.396 52.037 -0.045 0.000 1.600 40 A CB 0.116 19.096 19.000 -0.033 0.000 1.583 40 A HN 0.304 nan 8.150 nan 0.000 0.551 41 E N -2.684 117.483 120.200 -0.055 0.000 4.851 41 E HA -0.278 4.618 4.350 0.911 0.000 0.191 41 E C 1.377 177.974 176.600 -0.004 0.000 0.953 41 E CA 1.238 57.617 56.400 -0.034 0.000 2.275 41 E CB -1.776 27.904 29.700 -0.033 0.000 1.723 41 E HN 0.877 nan 8.360 nan 0.000 0.514 42 A N 0.540 123.360 122.820 -0.001 0.000 1.911 42 A HA 0.009 4.876 4.320 0.911 0.000 0.212 42 A C 1.750 179.345 177.584 0.018 0.000 1.189 42 A CA 1.371 53.414 52.037 0.010 0.000 0.639 42 A CB -0.182 18.823 19.000 0.008 0.000 0.839 42 A HN 0.301 nan 8.150 nan 0.000 0.449 43 E N -0.579 119.633 120.200 0.020 0.000 2.489 43 E HA 0.121 5.018 4.350 0.911 0.000 0.193 43 E C 1.536 178.164 176.600 0.046 0.000 1.057 43 E CA -0.131 56.289 56.400 0.033 0.000 0.866 43 E CB 0.074 29.795 29.700 0.035 0.000 0.916 43 E HN 0.502 nan 8.360 nan 0.000 0.500 44 L N -0.257 120.988 121.223 0.037 0.000 2.249 44 L HA 0.134 5.020 4.340 0.911 0.000 0.207 44 L C 2.033 178.935 176.870 0.053 0.000 1.090 44 L CA 1.106 55.977 54.840 0.052 0.000 0.802 44 L CB -0.268 41.800 42.059 0.014 0.000 0.947 44 L HN 0.161 nan 8.230 nan 0.000 0.453 45 A N -0.747 122.098 122.820 0.041 0.000 2.067 45 A HA -0.204 4.663 4.320 0.911 0.000 0.217 45 A C 1.996 179.606 177.584 0.044 0.000 1.156 45 A CA 0.971 53.035 52.037 0.045 0.000 0.683 45 A CB -0.235 18.788 19.000 0.038 0.000 0.808 45 A HN 0.476 nan 8.150 nan 0.000 0.455 46 Q N -0.350 119.474 119.800 0.041 0.000 2.297 46 Q HA -0.039 4.847 4.340 0.911 0.000 0.204 46 Q C 1.953 177.982 176.000 0.047 0.000 0.962 46 Q CA 1.289 57.116 55.803 0.039 0.000 0.879 46 Q CB -0.139 28.620 28.738 0.035 0.000 0.947 46 Q HN 0.535 nan 8.270 nan 0.000 0.462 47 R N -0.579 119.955 120.500 0.057 0.000 2.093 47 R HA 0.126 5.012 4.340 0.911 0.000 0.224 47 R C 1.660 178.000 176.300 0.066 0.000 1.101 47 R CA 1.006 57.145 56.100 0.066 0.000 0.979 47 R CB -0.070 30.280 30.300 0.084 0.000 0.877 47 R HN 0.330 nan 8.270 nan 0.000 0.441 48 I N 0.354 120.962 120.570 0.063 0.000 3.176 48 I HA -0.132 4.585 4.170 0.911 0.000 0.275 48 I C 1.852 178.000 176.117 0.052 0.000 1.298 48 I CA 1.021 62.358 61.300 0.063 0.000 1.445 48 I CB -0.031 38.008 38.000 0.065 0.000 1.075 48 I HN 0.049 nan 8.210 nan 0.000 0.482 49 K N 0.490 120.918 120.400 0.046 0.000 2.477 49 K HA 0.143 5.009 4.320 0.911 0.000 0.208 49 K C 0.446 177.067 176.600 0.035 0.000 1.117 49 K CA 0.160 56.469 56.287 0.037 0.000 1.039 49 K CB 0.469 32.988 32.500 0.031 0.000 0.937 49 K HN 0.228 nan 8.250 nan 0.000 0.570 50 N N -0.340 118.384 118.700 0.040 0.000 2.081 50 N HA 0.077 5.363 4.740 0.911 0.000 0.230 50 N C -0.577 174.959 175.510 0.042 0.000 1.351 50 N CA 0.371 53.444 53.050 0.037 0.000 0.840 50 N CB 1.213 39.721 38.487 0.035 0.000 1.189 50 N HN 0.229 nan 8.380 nan 0.000 0.503 51 G N 0.710 109.540 108.800 0.050 0.000 2.716 51 G HA2 -0.210 4.297 3.960 0.911 0.000 0.686 51 G HA3 -0.210 4.297 3.960 0.911 0.000 0.686 51 G C -0.370 174.567 174.900 0.062 0.000 1.337 51 G CA -0.203 44.931 45.100 0.056 0.000 0.829 51 G HN 0.169 nan 8.290 nan 0.000 0.599 52 S N -0.575 115.168 115.700 0.071 0.000 2.602 52 S HA 0.437 5.453 4.470 0.911 0.000 0.257 52 S C 1.468 176.108 174.600 0.068 0.000 1.250 52 S CA 0.729 58.978 58.200 0.081 0.000 0.986 52 S CB 0.665 63.925 63.200 0.100 0.000 1.040 52 S HN 0.667 nan 8.310 nan 0.000 0.562 53 Q N -0.523 119.320 119.800 0.071 0.000 2.431 53 Q HA 0.262 5.148 4.340 0.911 0.000 0.244 53 Q C 0.292 176.319 176.000 0.045 0.000 0.880 53 Q CA 0.623 56.457 55.803 0.051 0.000 0.954 53 Q CB 1.055 29.819 28.738 0.044 0.000 1.105 53 Q HN 0.935 nan 8.270 nan 0.000 0.558 54 G N 0.457 109.295 108.800 0.063 0.000 2.949 54 G HA2 -0.031 4.475 3.960 0.911 0.000 0.658 54 G HA3 -0.031 4.475 3.960 0.911 0.000 0.658 54 G C -0.251 174.668 174.900 0.032 0.000 1.194 54 G CA -0.196 44.939 45.100 0.058 0.000 1.204 54 G HN 0.036 nan 8.290 nan 0.000 0.524 55 V N 0.400 120.358 119.914 0.073 0.000 3.159 55 V HA 0.264 4.930 4.120 0.911 0.000 0.234 55 V C 1.790 177.786 176.094 -0.163 0.000 1.313 55 V CA 1.772 64.010 62.300 -0.104 0.000 1.271 55 V CB -0.077 31.629 31.823 -0.194 0.000 1.053 55 V HN 0.758 nan 8.190 nan 0.000 0.476 56 W N 0.903 122.166 121.300 -0.061 0.000 2.866 56 W HA 0.681 5.902 4.660 0.934 0.000 0.258 56 W C 0.974 177.465 176.519 -0.047 0.000 1.183 56 W CA 0.143 57.452 57.345 -0.059 0.000 1.451 56 W CB -0.203 29.215 29.460 -0.070 0.000 0.959 56 W HN 0.219 nan 8.180 nan 0.000 0.622 57 G N 0.708 109.633 108.800 0.208 0.000 2.638 57 G HA2 0.515 5.022 3.960 0.911 0.000 0.302 57 G HA3 0.515 5.022 3.960 0.911 0.000 0.302 57 G C -2.336 172.606 174.900 0.071 0.000 1.365 57 G CA -1.129 44.031 45.100 0.101 0.000 0.987 57 G HN -0.299 nan 8.290 nan 0.000 0.495 58 P HA 0.176 nan 4.420 nan 0.000 0.255 58 P C 0.051 177.369 177.300 0.030 0.000 1.357 58 P CA 0.043 63.163 63.100 0.032 0.000 0.839 58 P CB 0.182 31.895 31.700 0.021 0.000 1.356 59 I N 1.602 122.191 120.570 0.033 0.000 2.428 59 I HA 0.394 5.110 4.170 0.911 0.000 0.279 59 I C -2.419 173.718 176.117 0.033 0.000 1.040 59 I CA -3.070 58.247 61.300 0.028 0.000 1.171 59 I CB 1.226 39.239 38.000 0.020 0.000 1.312 59 I HN -0.244 nan 8.210 nan 0.000 0.470 60 P HA 0.025 nan 4.420 nan 0.000 0.266 60 P C -0.408 176.919 177.300 0.045 0.000 1.193 60 P CA -0.102 63.025 63.100 0.045 0.000 0.770 60 P CB 0.438 32.163 31.700 0.042 0.000 0.836 61 M N 2.655 122.290 119.600 0.058 0.000 2.233 61 M HA 0.352 5.378 4.480 0.911 0.000 0.350 61 M C -2.264 174.072 176.300 0.060 0.000 1.176 61 M CA -1.821 53.520 55.300 0.069 0.000 1.150 61 M CB 0.367 33.033 32.600 0.110 0.000 1.530 61 M HN 0.029 nan 8.290 nan 0.000 0.459 62 P HA 0.054 nan 4.420 nan 0.000 0.251 62 P C -2.467 174.859 177.300 0.042 0.000 1.154 62 P CA -0.242 62.883 63.100 0.042 0.000 0.805 62 P CB -0.730 30.992 31.700 0.038 0.000 0.759 63 P HA 0.108 nan 4.420 nan 0.000 0.272 63 P C -0.517 176.800 177.300 0.028 0.000 1.223 63 P CA -0.021 63.100 63.100 0.034 0.000 0.784 63 P CB 0.273 31.991 31.700 0.031 0.000 0.923 64 N N -0.801 117.915 118.700 0.027 0.000 4.147 64 N HA 0.051 5.337 4.740 0.911 0.000 0.320 64 N C -0.190 175.332 175.510 0.020 0.000 2.196 64 N CA 0.654 53.717 53.050 0.021 0.000 2.953 64 N CB -1.306 37.191 38.487 0.017 0.000 0.303 64 N HN 0.597 nan 8.380 nan 0.000 0.729 65 A N -0.518 122.312 122.820 0.016 0.000 1.583 65 A HA 0.482 5.349 4.320 0.911 0.000 0.191 65 A C 0.273 177.861 177.584 0.007 0.000 2.021 65 A CA 0.920 52.964 52.037 0.012 0.000 1.623 65 A CB -0.115 18.894 19.000 0.016 0.000 1.582 65 A HN 1.375 nan 8.150 nan 0.000 0.283 66 V N -3.114 116.806 119.914 0.010 0.000 4.087 66 V HA 0.844 5.510 4.120 0.911 0.000 0.307 66 V C 0.893 176.992 176.094 0.009 0.000 1.472 66 V CA 0.807 63.111 62.300 0.006 0.000 0.924 66 V CB 0.532 32.358 31.823 0.005 0.000 1.193 66 V HN 0.637 nan 8.190 nan 0.000 0.472 67 S N -0.762 114.943 115.700 0.008 0.000 2.566 67 S HA 0.308 5.324 4.470 0.911 0.000 0.166 67 S C 0.564 175.172 174.600 0.013 0.000 0.811 67 S CA 1.258 59.463 58.200 0.009 0.000 0.940 67 S CB 0.231 63.435 63.200 0.006 0.000 0.768 67 S HN 1.023 nan 8.310 nan 0.000 0.534 68 D N -0.463 119.944 120.400 0.012 0.000 3.422 68 D HA 0.246 5.433 4.640 0.911 0.000 0.277 68 D C -0.566 175.743 176.300 0.015 0.000 1.625 68 D CA 0.075 54.085 54.000 0.016 0.000 0.811 68 D CB 0.276 41.084 40.800 0.015 0.000 1.454 68 D HN 0.301 nan 8.370 nan 0.000 0.573 69 D N -0.864 119.544 120.400 0.012 0.000 2.954 69 D HA -0.000 5.186 4.640 0.911 0.000 0.266 69 D C 1.472 177.778 176.300 0.011 0.000 1.277 69 D CA 0.359 54.365 54.000 0.010 0.000 1.130 69 D CB 0.509 41.312 40.800 0.004 0.000 1.440 69 D HN -0.127 nan 8.370 nan 0.000 0.427 70 E N 0.846 121.050 120.200 0.006 0.000 2.265 70 E HA -0.050 4.846 4.350 0.911 0.000 0.196 70 E C 1.742 178.353 176.600 0.018 0.000 0.996 70 E CA 1.005 57.407 56.400 0.003 0.000 0.832 70 E CB -0.247 29.449 29.700 -0.006 0.000 0.756 70 E HN 0.418 nan 8.360 nan 0.000 0.491 71 A N 0.963 123.800 122.820 0.028 0.000 1.903 71 A HA -0.130 4.736 4.320 0.911 0.000 0.213 71 A C 2.176 179.795 177.584 0.059 0.000 1.185 71 A CA 1.102 53.168 52.037 0.048 0.000 0.628 71 A CB -0.435 18.591 19.000 0.044 0.000 0.830 71 A HN 0.236 nan 8.150 nan 0.000 0.446 72 Q N -0.329 119.496 119.800 0.042 0.000 2.197 72 Q HA -0.197 4.689 4.340 0.911 0.000 0.207 72 Q C 1.771 177.804 176.000 0.054 0.000 0.984 72 Q CA 2.145 57.973 55.803 0.042 0.000 0.869 72 Q CB -0.298 28.455 28.738 0.026 0.000 0.906 72 Q HN 0.563 nan 8.270 nan 0.000 0.426 73 T N 0.527 115.110 114.554 0.049 0.000 2.732 73 T HA -0.061 4.835 4.350 0.911 0.000 0.261 73 T C 1.291 176.055 174.700 0.107 0.000 1.040 73 T CA 0.821 62.951 62.100 0.050 0.000 1.145 73 T CB -0.012 68.861 68.868 0.009 0.000 0.866 73 T HN 0.166 nan 8.240 nan 0.000 0.427 74 L N 1.047 122.348 121.223 0.130 0.000 2.622 74 L HA 0.286 5.172 4.340 0.911 0.000 0.233 74 L C 2.280 179.341 176.870 0.319 0.000 1.156 74 L CA 0.356 55.358 54.840 0.270 0.000 0.866 74 L CB -1.137 41.076 42.059 0.256 0.000 0.980 74 L HN 0.206 nan 8.230 nan 0.000 0.448 75 A N -1.250 121.683 122.820 0.188 0.000 2.095 75 A HA -0.051 4.816 4.320 0.911 0.000 0.212 75 A C 2.303 179.953 177.584 0.111 0.000 1.162 75 A CA 0.654 52.769 52.037 0.130 0.000 0.753 75 A CB -0.045 19.001 19.000 0.078 0.000 0.840 75 A HN 0.252 nan 8.150 nan 0.000 0.468 76 K N -1.892 118.591 120.400 0.138 0.000 2.352 76 K HA 0.029 4.895 4.320 0.911 0.000 0.194 76 K C 1.358 178.074 176.600 0.193 0.000 1.038 76 K CA 0.427 56.780 56.287 0.110 0.000 1.023 76 K CB -0.262 32.286 32.500 0.079 0.000 0.840 76 K HN 0.525 nan 8.250 nan 0.000 0.519 77 W N 0.778 122.113 121.300 0.057 0.000 2.418 77 W HA -0.116 4.913 4.660 0.614 0.000 0.292 77 W C 1.340 177.928 176.519 0.115 0.000 1.213 77 W CA 1.585 58.976 57.345 0.077 0.000 1.283 77 W CB -0.359 29.152 29.460 0.084 0.000 1.119 77 W HN -0.062 nan 8.180 nan 0.000 0.542 78 V N 0.356 120.369 119.914 0.165 0.000 2.220 78 V HA -0.338 4.328 4.120 0.911 0.000 0.246 78 V C 2.356 178.416 176.094 -0.057 0.000 1.049 78 V CA 2.100 64.360 62.300 -0.067 0.000 1.003 78 V CB -1.708 30.036 31.823 -0.132 0.000 0.634 78 V HN 0.216 nan 8.190 nan 0.000 0.444 79 L N 0.439 121.646 121.223 -0.027 0.000 2.187 79 L HA -0.078 4.809 4.340 0.911 0.000 0.213 79 L C 1.250 178.098 176.870 -0.036 0.000 1.100 79 L CA 1.660 56.455 54.840 -0.076 0.000 0.765 79 L CB -0.620 41.333 42.059 -0.177 0.000 0.904 79 L HN 0.454 nan 8.230 nan 0.000 0.437 80 S N 0.011 115.707 115.700 -0.008 0.000 2.257 80 S HA 0.281 5.297 4.470 0.911 0.000 0.191 80 S C 0.030 174.616 174.600 -0.024 0.000 1.386 80 S CA -0.393 57.815 58.200 0.013 0.000 1.233 80 S CB 0.675 63.913 63.200 0.063 0.000 1.138 80 S HN 0.202 nan 8.310 nan 0.000 0.483 81 Q N 1.719 121.452 119.800 -0.111 0.000 2.257 81 Q HA 0.596 5.482 4.340 0.911 0.000 0.262 81 Q C -0.368 175.574 176.000 -0.096 0.000 0.997 81 Q CA -0.392 55.280 55.803 -0.217 0.000 0.873 81 Q CB 1.738 30.247 28.738 -0.382 0.000 1.312 81 Q HN 0.263 nan 8.270 nan 0.000 0.450 82 K N 0.000 120.354 120.400 -0.077 0.000 2.780 82 K HA 0.000 4.866 4.320 0.911 0.000 0.191 82 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 82 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543