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 1sfd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTFHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.260 176.300 -0.066 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 2 K N -0.358 119.978 120.400 -0.107 0.000 2.358 2 K HA 0.671 4.991 4.320 0.001 0.000 0.200 2 K C -0.036 176.399 176.600 -0.276 0.000 1.030 2 K CA -0.116 56.093 56.287 -0.129 0.000 1.097 2 K CB 1.482 33.933 32.500 -0.081 0.000 0.862 2 K HN 0.329 nan 8.250 nan 0.000 0.534 3 A N 1.042 123.667 122.820 -0.325 0.000 2.612 3 A HA 0.507 4.827 4.320 0.001 0.000 0.293 3 A C -0.821 176.558 177.584 -0.342 0.000 1.075 3 A CA -0.728 51.032 52.037 -0.461 0.000 0.680 3 A CB 1.290 19.790 19.000 -0.832 0.000 1.279 3 A HN 0.072 nan 8.150 nan 0.000 0.411 4 T N -1.137 113.221 114.554 -0.326 0.000 2.908 4 T HA 0.755 5.105 4.350 0.001 0.000 0.290 4 T C -0.570 173.974 174.700 -0.260 0.000 1.034 4 T CA -0.495 61.462 62.100 -0.238 0.000 1.010 4 T CB 1.060 69.831 68.868 -0.163 0.000 1.068 4 T HN 0.553 nan 8.240 nan 0.000 0.481 5 I N 3.580 124.033 120.570 -0.196 0.000 2.371 5 I HA 0.284 4.454 4.170 0.001 0.000 0.282 5 I C -1.264 174.775 176.117 -0.131 0.000 1.031 5 I CA -2.322 58.873 61.300 -0.176 0.000 1.180 5 I CB 1.818 39.751 38.000 -0.111 0.000 1.336 5 I HN 0.585 nan 8.210 nan 0.000 0.467 6 P HA -0.035 nan 4.420 nan 0.000 0.219 6 P C 0.460 177.723 177.300 -0.061 0.000 1.150 6 P CA 0.791 63.831 63.100 -0.100 0.000 0.814 6 P CB 0.521 32.154 31.700 -0.111 0.000 0.787 7 S N -1.177 114.499 115.700 -0.039 0.000 2.541 7 S HA 0.273 4.744 4.470 0.001 0.000 0.271 7 S C 0.385 175.058 174.600 0.122 0.000 1.133 7 S CA -0.566 57.655 58.200 0.035 0.000 0.876 7 S CB 1.285 64.524 63.200 0.065 0.000 1.105 7 S HN -0.231 nan 8.310 nan 0.000 0.470 8 E N 1.335 121.606 120.200 0.118 0.000 2.481 8 E HA 0.203 4.554 4.350 0.001 0.000 0.195 8 E C 0.002 176.706 176.600 0.173 0.000 1.047 8 E CA 0.332 56.817 56.400 0.142 0.000 0.867 8 E CB 0.230 29.967 29.700 0.061 0.000 0.858 8 E HN 0.401 nan 8.360 nan 0.000 0.513 9 S N 1.865 117.685 115.700 0.199 0.000 2.568 9 S HA 0.480 4.951 4.470 0.001 0.000 0.302 9 S C -2.431 172.348 174.600 0.299 0.000 1.082 9 S CA -1.313 56.996 58.200 0.180 0.000 1.009 9 S CB 2.144 65.423 63.200 0.132 0.000 1.069 9 S HN -0.037 nan 8.310 nan 0.000 0.500 10 P HA 0.450 nan 4.420 nan 0.000 0.274 10 P C -1.019 176.429 177.300 0.246 0.000 1.256 10 P CA -0.431 62.798 63.100 0.214 0.000 0.795 10 P CB 0.255 31.995 31.700 0.067 0.000 1.038 11 F N -2.438 117.587 119.950 0.124 0.000 2.650 11 F HA 0.802 5.330 4.527 0.001 0.000 0.320 11 F C -0.738 175.110 175.800 0.079 0.000 1.091 11 F CA -1.952 56.098 58.000 0.084 0.000 0.962 11 F CB 0.515 39.555 39.000 0.067 0.000 1.363 11 F HN 0.354 nan 8.300 nan 0.000 0.482 12 A N 0.860 123.851 122.820 0.285 0.000 2.492 12 A HA 0.534 4.854 4.320 0.001 0.000 0.254 12 A C 1.145 178.831 177.584 0.170 0.000 1.091 12 A CA 0.057 52.188 52.037 0.155 0.000 0.768 12 A CB -0.059 19.029 19.000 0.148 0.000 1.028 12 A HN 1.468 nan 8.150 nan 0.000 0.498 13 A N 2.928 125.773 122.820 0.042 0.000 2.019 13 A HA 0.131 4.452 4.320 0.001 0.000 0.219 13 A C 2.253 179.911 177.584 0.123 0.000 1.164 13 A CA 1.986 54.051 52.037 0.047 0.000 0.644 13 A CB -0.698 18.309 19.000 0.013 0.000 0.805 13 A HN 1.702 nan 8.150 nan 0.000 0.449 14 A N -0.055 122.831 122.820 0.111 0.000 2.076 14 A HA -0.165 4.155 4.320 0.001 0.000 0.220 14 A C 1.755 179.411 177.584 0.119 0.000 1.160 14 A CA 1.505 53.601 52.037 0.097 0.000 0.653 14 A CB -0.427 18.617 19.000 0.075 0.000 0.801 14 A HN 0.670 nan 8.150 nan 0.000 0.455 15 E N -0.246 120.063 120.200 0.182 0.000 2.481 15 E HA 0.077 4.428 4.350 0.001 0.000 0.195 15 E C -0.210 176.490 176.600 0.165 0.000 1.047 15 E CA -0.277 56.215 56.400 0.154 0.000 0.867 15 E CB -0.019 29.782 29.700 0.167 0.000 0.858 15 E HN 0.360 nan 8.360 nan 0.000 0.513 16 V N 2.378 122.440 119.914 0.247 0.000 2.617 16 V HA -0.039 4.082 4.120 0.001 0.000 0.304 16 V C 0.575 176.730 176.094 0.101 0.000 1.040 16 V CA 0.061 62.496 62.300 0.226 0.000 1.149 16 V CB 0.551 32.498 31.823 0.208 0.000 0.914 16 V HN 0.178 nan 8.190 nan 0.000 0.487 17 A N 4.742 127.599 122.820 0.061 0.000 2.425 17 A HA 0.268 4.588 4.320 0.001 0.000 0.249 17 A C 0.210 177.810 177.584 0.027 0.000 1.084 17 A CA -0.612 51.440 52.037 0.025 0.000 0.781 17 A CB -0.025 18.975 19.000 -0.000 0.000 1.019 17 A HN 0.856 nan 8.150 nan 0.000 0.490 18 D N 0.922 121.333 120.400 0.018 0.000 2.493 18 D HA 0.353 4.993 4.640 0.001 0.000 0.240 18 D C 1.380 177.685 176.300 0.010 0.000 1.142 18 D CA 2.036 56.045 54.000 0.015 0.000 0.872 18 D CB 0.577 41.384 40.800 0.011 0.000 1.173 18 D HN 1.095 nan 8.370 nan 0.000 0.467 19 G N 1.309 110.115 108.800 0.010 0.000 2.199 19 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 19 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 19 G C 0.538 175.440 174.900 0.003 0.000 0.982 19 G CA 0.273 45.376 45.100 0.005 0.000 0.632 19 G HN 0.879 nan 8.290 nan 0.000 0.529 20 A N 0.230 123.055 122.820 0.009 0.000 2.477 20 A HA 0.615 4.935 4.320 0.001 0.000 0.246 20 A C 0.731 178.311 177.584 -0.007 0.000 1.078 20 A CA 0.074 52.115 52.037 0.007 0.000 0.770 20 A CB 0.160 19.178 19.000 0.029 0.000 1.011 20 A HN 0.827 nan 8.150 nan 0.000 0.494 21 I N 2.413 122.969 120.570 -0.024 0.000 2.533 21 I HA 0.188 4.358 4.170 0.001 0.000 0.284 21 I C -0.228 175.832 176.117 -0.095 0.000 1.109 21 I CA 0.348 61.615 61.300 -0.055 0.000 1.412 21 I CB 0.613 38.575 38.000 -0.064 0.000 1.396 21 I HN 0.279 nan 8.210 nan 0.000 0.543 22 V N 7.161 127.014 119.914 -0.102 0.000 2.735 22 V HA 0.408 4.528 4.120 0.001 0.000 0.310 22 V C -0.324 175.668 176.094 -0.170 0.000 1.061 22 V CA -0.703 61.520 62.300 -0.128 0.000 0.913 22 V CB 2.435 34.234 31.823 -0.039 0.000 1.005 22 V HN 0.349 nan 8.190 nan 0.000 0.428 23 V N 3.287 123.036 119.914 -0.275 0.000 2.378 23 V HA 0.419 4.540 4.120 0.001 0.000 0.288 23 V C -0.418 175.706 176.094 0.049 0.000 1.016 23 V CA -0.734 61.471 62.300 -0.157 0.000 0.840 23 V CB 1.513 33.122 31.823 -0.355 0.000 0.994 23 V HN 0.820 nan 8.190 nan 0.000 0.431 24 D N 4.370 124.832 120.400 0.102 0.000 2.313 24 D HA 0.502 5.143 4.640 0.001 0.000 0.247 24 D C -0.247 176.174 176.300 0.200 0.000 1.094 24 D CA 0.123 54.205 54.000 0.137 0.000 0.925 24 D CB 2.146 42.999 40.800 0.088 0.000 1.188 24 D HN 0.359 nan 8.370 nan 0.000 0.430 25 I N 0.740 121.413 120.570 0.172 0.000 2.418 25 I HA 0.614 4.784 4.170 0.001 0.000 0.287 25 I C -0.243 175.895 176.117 0.035 0.000 1.008 25 I CA -0.635 60.712 61.300 0.078 0.000 1.104 25 I CB 1.769 39.798 38.000 0.048 0.000 1.264 25 I HN 0.279 nan 8.210 nan 0.000 0.438 26 A N 4.598 127.409 122.820 -0.016 0.000 2.605 26 A HA 0.592 4.912 4.320 0.001 0.000 0.294 26 A C -0.232 177.351 177.584 -0.001 0.000 1.062 26 A CA -0.756 51.295 52.037 0.024 0.000 0.682 26 A CB 1.267 20.292 19.000 0.042 0.000 1.278 26 A HN 0.726 nan 8.150 nan 0.000 0.410 27 K N 1.669 122.085 120.400 0.026 0.000 3.077 27 K HA -0.178 4.142 4.320 0.001 0.000 0.264 27 K C 0.113 176.716 176.600 0.005 0.000 1.008 27 K CA 0.854 57.152 56.287 0.019 0.000 0.740 27 K CB -1.296 31.212 32.500 0.013 0.000 1.273 27 K HN 1.260 nan 8.250 nan 0.000 0.477 28 M N -2.722 116.874 119.600 -0.005 0.000 2.818 28 M HA -0.209 4.271 4.480 0.001 0.000 0.204 28 M C -0.542 175.681 176.300 -0.127 0.000 0.552 28 M CA 1.706 56.987 55.300 -0.032 0.000 0.687 28 M CB -2.107 30.559 32.600 0.111 0.000 2.512 28 M HN 0.341 nan 8.290 nan 0.000 0.563 29 K N -0.697 119.570 120.400 -0.221 0.000 2.502 29 K HA 0.602 4.922 4.320 0.001 0.000 0.257 29 K C -0.986 175.475 176.600 -0.233 0.000 0.938 29 K CA -0.738 55.434 56.287 -0.191 0.000 0.819 29 K CB 1.783 34.267 32.500 -0.026 0.000 1.333 29 K HN -0.104 nan 8.250 nan 0.000 0.434 30 Y N 1.833 122.160 120.300 0.046 0.000 2.436 30 Y HA 0.021 4.572 4.550 0.001 0.000 0.336 30 Y C 1.313 177.277 175.900 0.107 0.000 1.049 30 Y CA 0.022 58.203 58.100 0.136 0.000 1.294 30 Y CB 0.517 39.127 38.460 0.251 0.000 1.179 30 Y HN 0.646 nan 8.280 nan 0.000 0.520 31 E N 1.250 121.588 120.200 0.229 0.000 2.358 31 E HA -0.023 4.328 4.350 0.001 0.000 0.195 31 E C -0.107 176.570 176.600 0.128 0.000 1.010 31 E CA 0.737 57.217 56.400 0.134 0.000 0.856 31 E CB 0.243 30.000 29.700 0.096 0.000 0.795 31 E HN 0.527 nan 8.360 nan 0.000 0.504 32 T N 2.376 117.026 114.554 0.160 0.000 3.250 32 T HA 0.135 4.485 4.350 0.001 0.000 0.391 32 T C -2.057 172.744 174.700 0.168 0.000 1.502 32 T CA -1.198 60.976 62.100 0.123 0.000 1.320 32 T CB 1.353 70.268 68.868 0.078 0.000 1.102 32 T HN 0.035 nan 8.240 nan 0.000 0.610 33 P HA 0.050 nan 4.420 nan 0.000 0.236 33 P C 0.180 177.536 177.300 0.094 0.000 1.177 33 P CA 0.574 63.764 63.100 0.150 0.000 0.773 33 P CB 0.673 32.448 31.700 0.125 0.000 0.878 34 E N 0.323 120.588 120.200 0.108 0.000 2.325 34 E HA 0.387 4.737 4.350 0.001 0.000 0.248 34 E C -1.627 175.072 176.600 0.166 0.000 0.912 34 E CA -0.891 55.579 56.400 0.116 0.000 0.782 34 E CB 0.763 30.543 29.700 0.133 0.000 1.264 34 E HN -0.121 nan 8.360 nan 0.000 0.417 35 L N 4.827 126.120 121.223 0.118 0.000 2.307 35 L HA 0.398 4.738 4.340 0.001 0.000 0.284 35 L C -1.251 175.644 176.870 0.040 0.000 1.023 35 L CA -0.452 54.445 54.840 0.095 0.000 0.810 35 L CB 1.287 43.355 42.059 0.014 0.000 1.231 35 L HN 0.577 nan 8.230 nan 0.000 0.423 36 H N 5.242 124.293 119.070 -0.033 0.000 2.595 36 H HA 0.577 5.133 4.556 0.001 0.000 0.313 36 H C -0.489 174.814 175.328 -0.042 0.000 1.023 36 H CA -0.486 55.541 56.048 -0.035 0.000 1.218 36 H CB 1.572 31.322 29.762 -0.020 0.000 1.403 36 H HN 0.593 nan 8.280 nan 0.000 0.477 37 V N 0.826 120.735 119.914 -0.008 0.000 3.164 37 V HA 0.610 4.731 4.120 0.001 0.000 0.313 37 V C -0.427 175.671 176.094 0.007 0.000 1.188 37 V CA -1.111 61.182 62.300 -0.010 0.000 1.058 37 V CB 2.470 34.261 31.823 -0.053 0.000 1.110 37 V HN 0.493 nan 8.190 nan 0.000 0.453 38 K N 0.288 120.702 120.400 0.023 0.000 2.221 38 K HA 0.710 5.031 4.320 0.001 0.000 0.243 38 K C -0.989 175.645 176.600 0.058 0.000 0.968 38 K CA -0.895 55.414 56.287 0.037 0.000 0.846 38 K CB 2.060 34.579 32.500 0.032 0.000 1.141 38 K HN 0.597 nan 8.250 nan 0.000 0.434 39 V N 2.022 121.975 119.914 0.065 0.000 2.644 39 V HA 0.021 4.142 4.120 0.001 0.000 0.305 39 V C 1.393 177.522 176.094 0.060 0.000 1.053 39 V CA 1.944 64.290 62.300 0.077 0.000 1.186 39 V CB 0.114 31.976 31.823 0.064 0.000 0.895 39 V HN 1.117 nan 8.190 nan 0.000 0.490 40 G N 3.582 112.421 108.800 0.065 0.000 2.195 40 G HA2 -0.189 3.771 3.960 0.001 0.000 0.246 40 G HA3 -0.189 3.771 3.960 0.001 0.000 0.246 40 G C -0.048 174.878 174.900 0.044 0.000 0.984 40 G CA 0.070 45.193 45.100 0.039 0.000 0.633 40 G HN 0.678 nan 8.290 nan 0.000 0.525 41 D N 1.309 121.754 120.400 0.074 0.000 2.345 41 D HA 0.519 5.159 4.640 0.001 0.000 0.247 41 D C 0.560 176.922 176.300 0.105 0.000 1.108 41 D CA 0.577 54.618 54.000 0.069 0.000 0.894 41 D CB 1.094 41.930 40.800 0.059 0.000 1.203 41 D HN 0.094 nan 8.370 nan 0.000 0.430 42 T N 1.031 115.617 114.554 0.053 0.000 2.837 42 T HA 0.430 4.781 4.350 0.001 0.000 0.285 42 T C 0.014 174.735 174.700 0.034 0.000 0.984 42 T CA -0.604 61.520 62.100 0.041 0.000 1.049 42 T CB 1.181 70.045 68.868 -0.007 0.000 0.947 42 T HN -0.030 nan 8.240 nan 0.000 0.472 43 V N 3.227 123.165 119.914 0.039 0.000 2.495 43 V HA 0.518 4.638 4.120 0.001 0.000 0.298 43 V C 0.129 176.119 176.094 -0.174 0.000 1.031 43 V CA -0.762 61.451 62.300 -0.145 0.000 0.871 43 V CB 2.039 33.700 31.823 -0.269 0.000 0.988 43 V HN 0.961 nan 8.190 nan 0.000 0.432 44 T N 4.290 118.717 114.554 -0.212 0.000 2.786 44 T HA 0.386 4.736 4.350 0.001 0.000 0.283 44 T C -0.597 174.031 174.700 -0.119 0.000 0.992 44 T CA -0.274 61.813 62.100 -0.021 0.000 0.954 44 T CB 0.642 69.575 68.868 0.109 0.000 0.934 44 T HN 0.552 nan 8.240 nan 0.000 0.440 45 W N 3.730 125.083 121.300 0.088 0.000 2.315 45 W HA 0.529 5.189 4.660 0.001 0.000 0.316 45 W C -0.265 176.293 176.519 0.064 0.000 1.211 45 W CA -0.823 56.586 57.345 0.106 0.000 1.201 45 W CB 0.615 30.164 29.460 0.148 0.000 1.184 45 W HN 0.423 nan 8.180 nan 0.000 0.544 46 I N 3.340 124.054 120.570 0.241 0.000 2.447 46 I HA 0.060 4.231 4.170 0.001 0.000 0.287 46 I C 0.052 176.272 176.117 0.172 0.000 1.023 46 I CA -0.835 60.547 61.300 0.136 0.000 1.083 46 I CB 1.485 39.527 38.000 0.070 0.000 1.245 46 I HN 0.235 nan 8.210 nan 0.000 0.434 47 N N 5.731 124.526 118.700 0.158 0.000 2.420 47 N HA 0.154 4.894 4.740 0.001 0.000 0.262 47 N C 0.618 176.200 175.510 0.119 0.000 1.144 47 N CA -0.015 53.141 53.050 0.177 0.000 0.952 47 N CB 0.862 39.464 38.487 0.191 0.000 1.081 47 N HN 0.384 nan 8.380 nan 0.000 0.480 48 R N 1.637 122.206 120.500 0.115 0.000 2.334 48 R HA 0.100 4.441 4.340 0.001 0.000 0.216 48 R C -0.051 176.293 176.300 0.074 0.000 0.905 48 R CA 0.181 56.329 56.100 0.081 0.000 1.064 48 R CB -0.186 30.156 30.300 0.071 0.000 1.046 48 R HN 0.766 nan 8.270 nan 0.000 0.508 49 E N -1.825 118.432 120.200 0.095 0.000 2.378 49 E HA 0.599 4.949 4.350 0.001 0.000 0.265 49 E C 0.061 176.688 176.600 0.045 0.000 0.932 49 E CA -0.484 55.960 56.400 0.074 0.000 0.795 49 E CB 1.214 30.971 29.700 0.095 0.000 1.296 49 E HN -0.181 nan 8.360 nan 0.000 0.438 50 A N 1.247 124.075 122.820 0.014 0.000 1.930 50 A HA -0.076 4.245 4.320 0.001 0.000 0.217 50 A C 1.270 178.813 177.584 -0.068 0.000 1.175 50 A CA 1.075 53.100 52.037 -0.020 0.000 0.627 50 A CB -0.525 18.463 19.000 -0.020 0.000 0.815 50 A HN 0.656 nan 8.150 nan 0.000 0.443 51 M N 1.113 120.662 119.600 -0.085 0.000 2.284 51 M HA 0.219 4.699 4.480 0.001 0.000 0.351 51 M C -2.713 173.353 176.300 -0.390 0.000 1.443 51 M CA -2.429 52.745 55.300 -0.210 0.000 1.031 51 M CB 0.038 32.511 32.600 -0.211 0.000 1.893 51 M HN -0.092 nan 8.290 nan 0.000 0.456 52 P HA 0.237 nan 4.420 nan 0.000 0.274 52 P C -1.247 175.736 177.300 -0.529 0.000 1.231 52 P CA 0.145 63.004 63.100 -0.401 0.000 0.790 52 P CB 0.637 32.056 31.700 -0.468 0.000 0.951 53 H N 0.736 119.897 119.070 0.152 0.000 2.977 53 H HA 0.446 5.002 4.556 0.001 0.000 0.350 53 H C -0.189 175.328 175.328 0.315 0.000 1.238 53 H CA -0.408 55.834 56.048 0.325 0.000 1.124 53 H CB 2.092 31.971 29.762 0.194 0.000 1.866 53 H HN 0.493 nan 8.280 nan 0.000 0.550 54 N N -0.478 118.416 118.700 0.324 0.000 3.278 54 N HA 0.393 5.133 4.740 0.001 0.000 0.307 54 N C -1.123 174.369 175.510 -0.030 0.000 1.551 54 N CA -0.563 52.505 53.050 0.029 0.000 0.794 54 N CB 1.299 39.674 38.487 -0.186 0.000 1.770 54 N HN 0.357 nan 8.380 nan 0.000 0.612 55 V N -3.138 116.615 119.914 -0.268 0.000 2.680 55 V HA 0.662 4.783 4.120 0.001 0.000 0.309 55 V C -0.948 174.959 176.094 -0.312 0.000 1.052 55 V CA -0.569 61.482 62.300 -0.415 0.000 0.908 55 V CB 1.235 32.448 31.823 -1.016 0.000 1.001 55 V HN 0.978 nan 8.190 nan 0.000 0.431 56 H N 3.769 122.527 119.070 -0.520 0.000 3.018 56 H HA 0.640 5.196 4.556 0.000 0.000 0.334 56 H C -2.061 172.998 175.328 -0.448 0.000 0.983 56 H CA -0.819 54.949 56.048 -0.467 0.000 1.363 56 H CB 1.501 30.819 29.762 -0.741 0.000 1.668 56 H HN 0.685 nan 8.280 nan 0.000 0.513 57 F N 5.412 125.455 119.950 0.155 0.000 2.411 57 F HA 0.230 4.758 4.527 0.001 0.000 0.352 57 F C 0.409 176.341 175.800 0.219 0.000 1.123 57 F CA -0.806 57.294 58.000 0.166 0.000 1.044 57 F CB 1.299 40.372 39.000 0.121 0.000 1.135 57 F HN 0.282 nan 8.300 nan 0.000 0.461 58 V N 1.133 121.223 119.914 0.293 0.000 3.319 58 V HA 0.695 4.815 4.120 0.001 0.000 0.303 58 V C 0.615 176.831 176.094 0.204 0.000 1.094 58 V CA -1.224 61.210 62.300 0.223 0.000 1.106 58 V CB 0.371 32.266 31.823 0.120 0.000 1.099 58 V HN 0.946 nan 8.190 nan 0.000 0.476 59 A N 1.996 124.908 122.820 0.153 0.000 2.565 59 A HA 0.487 4.807 4.320 0.001 0.000 0.237 59 A C 1.587 179.235 177.584 0.107 0.000 1.053 59 A CA 0.668 52.773 52.037 0.112 0.000 0.755 59 A CB -0.871 18.179 19.000 0.082 0.000 0.980 59 A HN 2.819 nan 8.150 nan 0.000 0.506 60 G N 0.849 109.707 108.800 0.097 0.000 2.234 60 G HA2 -0.265 3.695 3.960 0.001 0.000 0.235 60 G HA3 -0.265 3.695 3.960 0.001 0.000 0.235 60 G C 0.949 175.930 174.900 0.134 0.000 0.997 60 G CA 0.620 45.777 45.100 0.096 0.000 0.623 60 G HN 1.215 nan 8.290 nan 0.000 0.514 61 V N 0.971 120.995 119.914 0.184 0.000 2.283 61 V HA 0.120 4.240 4.120 0.001 0.000 0.243 61 V C 2.515 178.765 176.094 0.260 0.000 1.039 61 V CA 2.145 64.617 62.300 0.286 0.000 1.016 61 V CB -0.282 31.777 31.823 0.394 0.000 0.650 61 V HN 0.396 nan 8.190 nan 0.000 0.449 62 L N -0.586 120.688 121.223 0.084 0.000 2.607 62 L HA 0.537 4.878 4.340 0.001 0.000 0.228 62 L C 0.806 177.627 176.870 -0.082 0.000 1.123 62 L CA 0.576 55.343 54.840 -0.122 0.000 0.890 62 L CB 0.004 41.862 42.059 -0.335 0.000 1.103 62 L HN 0.515 nan 8.230 nan 0.000 0.468 63 G N -0.273 108.528 108.800 0.002 0.000 2.369 63 G HA2 -0.103 3.857 3.960 0.001 0.000 0.293 63 G HA3 -0.103 3.857 3.960 0.001 0.000 0.293 63 G C -0.013 174.901 174.900 0.023 0.000 1.301 63 G CA -0.136 44.964 45.100 0.000 0.000 0.913 63 G HN -0.020 nan 8.290 nan 0.000 0.540 64 E N -0.223 119.986 120.200 0.016 0.000 2.038 64 E HA 0.071 4.421 4.350 0.001 0.000 0.195 64 E C 1.636 178.253 176.600 0.028 0.000 1.000 64 E CA 1.388 57.803 56.400 0.024 0.000 0.803 64 E CB -0.192 29.517 29.700 0.015 0.000 0.750 64 E HN 1.044 nan 8.360 nan 0.000 0.448 65 A N 0.644 123.473 122.820 0.015 0.000 2.407 65 A HA 0.486 4.807 4.320 0.001 0.000 0.248 65 A C 0.148 177.755 177.584 0.037 0.000 1.082 65 A CA 0.266 52.313 52.037 0.017 0.000 0.785 65 A CB 0.533 19.530 19.000 -0.004 0.000 1.020 65 A HN 0.406 nan 8.150 nan 0.000 0.489 66 A N 0.686 123.541 122.820 0.058 0.000 2.448 66 A HA 0.452 4.772 4.320 0.001 0.000 0.239 66 A C -0.180 177.433 177.584 0.049 0.000 1.080 66 A CA -0.060 52.038 52.037 0.102 0.000 0.779 66 A CB 0.028 19.107 19.000 0.132 0.000 1.026 66 A HN 1.501 nan 8.150 nan 0.000 0.499 67 L N 1.225 122.503 121.223 0.092 0.000 2.324 67 L HA 0.424 4.764 4.340 0.001 0.000 0.274 67 L C -0.026 176.807 176.870 -0.061 0.000 1.012 67 L CA -0.094 54.758 54.840 0.020 0.000 0.859 67 L CB 0.865 42.937 42.059 0.022 0.000 1.224 67 L HN 0.672 nan 8.230 nan 0.000 0.429 68 K N 3.981 124.218 120.400 -0.272 0.000 2.257 68 K HA 0.566 4.886 4.320 0.001 0.000 0.270 68 K C 0.275 176.652 176.600 -0.372 0.000 1.098 68 K CA -0.401 55.551 56.287 -0.558 0.000 0.943 68 K CB 0.522 32.615 32.500 -0.678 0.000 1.316 68 K HN 0.843 nan 8.250 nan 0.000 0.447 69 G N 4.320 112.898 108.800 -0.371 0.000 2.594 69 G HA2 0.153 4.113 3.960 0.001 0.000 0.243 69 G HA3 0.153 4.113 3.960 0.001 0.000 0.243 69 G C -2.315 172.293 174.900 -0.487 0.000 1.229 69 G CA -0.989 43.801 45.100 -0.517 0.000 0.843 69 G HN 0.473 nan 8.290 nan 0.000 0.578 70 P HA 0.089 nan 4.420 nan 0.000 0.272 70 P C 0.153 177.337 177.300 -0.193 0.000 1.223 70 P CA -0.430 62.492 63.100 -0.296 0.000 0.784 70 P CB 0.775 32.336 31.700 -0.233 0.000 0.923 71 M N 2.748 122.336 119.600 -0.022 0.000 2.260 71 M HA 0.080 4.560 4.480 0.001 0.000 0.348 71 M C -0.505 175.819 176.300 0.041 0.000 1.342 71 M CA 0.927 56.306 55.300 0.132 0.000 1.040 71 M CB -0.289 32.427 32.600 0.194 0.000 1.810 71 M HN 0.252 nan 8.290 nan 0.000 0.453 72 M N 5.843 125.487 119.600 0.074 0.000 2.125 72 M HA 0.391 4.872 4.480 0.001 0.000 0.321 72 M C -0.520 175.799 176.300 0.032 0.000 0.983 72 M CA -0.545 54.784 55.300 0.049 0.000 0.934 72 M CB 1.683 34.336 32.600 0.088 0.000 1.542 72 M HN 0.597 nan 8.290 nan 0.000 0.424 73 K N 1.351 121.751 120.400 0.001 0.000 2.140 73 K HA 0.314 4.635 4.320 0.001 0.000 0.237 73 K C 0.023 176.629 176.600 0.009 0.000 1.045 73 K CA -0.744 55.532 56.287 -0.019 0.000 0.896 73 K CB 0.669 33.153 32.500 -0.026 0.000 1.122 73 K HN 0.476 nan 8.250 nan 0.000 0.503 74 K N 1.770 122.172 120.400 0.004 0.000 2.524 74 K HA -0.147 4.174 4.320 0.001 0.000 0.279 74 K C -0.470 176.144 176.600 0.023 0.000 0.993 74 K CA 0.663 56.964 56.287 0.023 0.000 1.030 74 K CB 0.239 32.748 32.500 0.014 0.000 0.891 74 K HN 0.473 nan 8.250 nan 0.000 0.488 75 E N 1.294 121.513 120.200 0.031 0.000 2.637 75 E HA -0.254 4.097 4.350 0.001 0.000 0.265 75 E C -0.983 175.617 176.600 0.000 0.000 1.073 75 E CA 1.053 57.467 56.400 0.022 0.000 0.778 75 E CB -1.123 28.593 29.700 0.026 0.000 1.362 75 E HN 0.685 nan 8.360 nan 0.000 0.413 76 Q N -0.779 119.015 119.800 -0.011 0.000 2.301 76 Q HA 0.758 5.099 4.340 0.001 0.000 0.267 76 Q C -0.260 175.668 176.000 -0.120 0.000 1.035 76 Q CA -0.232 55.532 55.803 -0.065 0.000 0.856 76 Q CB 2.292 31.014 28.738 -0.027 0.000 1.337 76 Q HN 0.215 nan 8.270 nan 0.000 0.450 77 A N 1.584 124.194 122.820 -0.351 0.000 2.469 77 A HA 0.758 5.078 4.320 0.001 0.000 0.299 77 A C -2.070 175.245 177.584 -0.447 0.000 1.098 77 A CA -0.450 51.292 52.037 -0.490 0.000 0.737 77 A CB 1.491 19.945 19.000 -0.911 0.000 1.312 77 A HN 0.672 nan 8.150 nan 0.000 0.414 78 Y N 0.375 120.566 120.300 -0.181 0.000 2.482 78 Y HA 0.589 5.139 4.550 0.001 0.000 0.334 78 Y C -0.689 175.401 175.900 0.317 0.000 1.091 78 Y CA -0.461 57.694 58.100 0.091 0.000 1.027 78 Y CB 2.061 40.573 38.460 0.086 0.000 1.306 78 Y HN 0.673 nan 8.280 nan 0.000 0.446 79 S N 5.663 121.228 115.700 -0.226 0.000 2.532 79 S HA 0.849 5.320 4.470 0.001 0.000 0.301 79 S C -1.360 173.037 174.600 -0.338 0.000 1.083 79 S CA -0.770 57.375 58.200 -0.092 0.000 1.025 79 S CB 1.535 64.767 63.200 0.054 0.000 1.056 79 S HN 0.585 nan 8.310 nan 0.000 0.494 80 L N 1.405 122.566 121.223 -0.102 0.000 2.434 80 L HA 0.571 4.911 4.340 0.001 0.000 0.260 80 L C -0.721 175.987 176.870 -0.269 0.000 0.983 80 L CA -0.640 54.044 54.840 -0.261 0.000 0.820 80 L CB 2.640 44.505 42.059 -0.324 0.000 1.361 80 L HN 0.522 nan 8.230 nan 0.000 0.410 81 T N 1.569 115.898 114.554 -0.376 0.000 2.770 81 T HA 0.547 4.897 4.350 0.001 0.000 0.283 81 T C -0.672 173.777 174.700 -0.417 0.000 0.988 81 T CA -0.261 61.688 62.100 -0.251 0.000 0.957 81 T CB 0.533 69.309 68.868 -0.153 0.000 0.930 81 T HN 0.089 nan 8.240 nan 0.000 0.443 82 F N 2.548 122.433 119.950 -0.108 0.000 2.411 82 F HA 0.337 4.864 4.527 0.000 0.000 0.350 82 F C 1.799 177.546 175.800 -0.087 0.000 1.114 82 F CA -0.649 57.268 58.000 -0.138 0.000 1.135 82 F CB 1.341 40.291 39.000 -0.084 0.000 1.120 82 F HN 0.621 nan 8.300 nan 0.000 0.495 83 T N -1.671 112.888 114.554 0.008 0.000 3.040 83 T HA 0.229 4.580 4.350 0.001 0.000 0.266 83 T C 0.034 174.764 174.700 0.051 0.000 1.005 83 T CA -0.277 61.830 62.100 0.011 0.000 0.906 83 T CB 0.001 68.842 68.868 -0.045 0.000 1.082 83 T HN 0.590 nan 8.240 nan 0.000 0.531 84 E N 0.610 120.873 120.200 0.105 0.000 2.308 84 E HA 0.635 4.985 4.350 0.001 0.000 0.275 84 E C -0.961 175.785 176.600 0.244 0.000 0.890 84 E CA -0.982 55.506 56.400 0.146 0.000 0.754 84 E CB 2.110 31.894 29.700 0.139 0.000 1.207 84 E HN 0.316 nan 8.360 nan 0.000 0.426 85 A N 2.289 125.211 122.820 0.171 0.000 2.483 85 A HA 0.637 4.958 4.320 0.001 0.000 0.238 85 A C 0.570 178.235 177.584 0.133 0.000 1.070 85 A CA 0.995 53.117 52.037 0.143 0.000 0.770 85 A CB 0.195 19.238 19.000 0.072 0.000 1.008 85 A HN 0.839 nan 8.150 nan 0.000 0.497 86 G N -0.300 108.506 108.800 0.009 0.000 2.359 86 G HA2 0.452 4.412 3.960 0.001 0.000 0.293 86 G HA3 0.452 4.412 3.960 0.001 0.000 0.293 86 G C -0.830 173.752 174.900 -0.530 0.000 1.300 86 G CA -0.178 44.755 45.100 -0.280 0.000 0.888 86 G HN 0.991 nan 8.290 nan 0.000 0.541 87 T N 0.703 114.848 114.554 -0.682 0.000 2.792 87 T HA 0.635 4.986 4.350 0.001 0.000 0.280 87 T C -1.494 172.840 174.700 -0.611 0.000 0.990 87 T CA -0.035 61.761 62.100 -0.506 0.000 0.960 87 T CB 0.941 69.664 68.868 -0.242 0.000 0.939 87 T HN 0.416 nan 8.240 nan 0.000 0.439 88 Y N 1.858 122.238 120.300 0.135 0.000 2.376 88 Y HA 0.336 4.887 4.550 0.000 0.000 0.326 88 Y C 0.345 176.460 175.900 0.359 0.000 0.970 88 Y CA -1.302 56.989 58.100 0.317 0.000 1.248 88 Y CB 0.882 39.626 38.460 0.474 0.000 1.117 88 Y HN 0.541 nan 8.280 nan 0.000 0.476 89 D N 3.054 123.653 120.400 0.332 0.000 2.264 89 D HA 0.269 4.910 4.640 0.001 0.000 0.249 89 D C -0.592 175.727 176.300 0.032 0.000 1.070 89 D CA 0.134 54.204 54.000 0.117 0.000 0.912 89 D CB 1.665 42.481 40.800 0.027 0.000 1.193 89 D HN 0.575 nan 8.370 nan 0.000 0.427 90 Y N -1.808 118.297 120.300 -0.325 0.000 2.655 90 Y HA 0.528 5.079 4.550 0.000 0.000 0.336 90 Y C -0.551 175.182 175.900 -0.279 0.000 1.154 90 Y CA -1.081 56.627 58.100 -0.653 0.000 1.055 90 Y CB 1.478 39.023 38.460 -1.525 0.000 1.295 90 Y HN 0.465 nan 8.280 nan 0.000 0.465 91 H N -0.397 118.564 119.070 -0.181 0.000 2.943 91 H HA 0.575 5.132 4.556 0.001 0.000 0.323 91 H C -1.434 173.947 175.328 0.089 0.000 1.296 91 H CA -1.293 54.726 56.048 -0.048 0.000 1.155 91 H CB 1.586 31.270 29.762 -0.131 0.000 1.882 91 H HN 1.055 nan 8.280 nan 0.000 0.553 92 C N 2.215 121.605 119.300 0.149 0.000 2.285 92 C HA 0.261 4.721 4.460 0.001 0.000 0.335 92 C C 1.791 176.766 174.990 -0.026 0.000 1.267 92 C CA 0.280 59.331 59.018 0.055 0.000 1.762 92 C CB -0.466 27.356 27.740 0.138 0.000 2.365 92 C HN 0.874 nan 8.230 nan 0.000 0.527 93 T N 4.635 119.052 114.554 -0.229 0.000 2.720 93 T HA -0.147 4.203 4.350 0.001 0.000 0.268 93 T C 1.247 175.775 174.700 -0.286 0.000 1.037 93 T CA 2.051 64.028 62.100 -0.205 0.000 1.144 93 T CB -0.273 68.329 68.868 -0.444 0.000 0.864 93 T HN 0.811 nan 8.240 nan 0.000 0.444 94 F N 0.454 120.267 119.950 -0.228 0.000 2.234 94 F HA 0.026 4.553 4.527 0.000 0.000 0.299 94 F C 1.071 176.496 175.800 -0.625 0.000 1.087 94 F CA 0.597 58.295 58.000 -0.504 0.000 1.340 94 F CB -0.224 38.284 39.000 -0.820 0.000 1.031 94 F HN 0.285 nan 8.300 nan 0.000 0.500 95 H N -1.245 117.831 119.070 0.010 0.000 2.448 95 H HA 0.218 4.774 4.556 0.000 0.000 0.237 95 H C -2.202 172.819 175.328 -0.511 0.000 1.391 95 H CA -1.766 54.053 56.048 -0.381 0.000 1.477 95 H CB 0.489 29.881 29.762 -0.617 0.000 1.520 95 H HN -0.149 nan 8.280 nan 0.000 0.502 96 P HA -0.168 nan 4.420 nan 0.000 0.225 96 P C 1.141 178.400 177.300 -0.068 0.000 1.148 96 P CA 0.777 63.838 63.100 -0.065 0.000 0.779 96 P CB -0.097 31.548 31.700 -0.092 0.000 0.780 97 F N -2.313 117.684 119.950 0.078 0.000 2.365 97 F HA 0.064 4.591 4.527 0.000 0.000 0.300 97 F C 0.894 176.728 175.800 0.057 0.000 1.090 97 F CA 0.033 58.060 58.000 0.045 0.000 1.408 97 F CB -1.700 37.323 39.000 0.038 0.000 1.060 97 F HN -0.225 nan 8.300 nan 0.000 0.534 98 M N 2.570 122.047 119.600 -0.203 0.000 2.194 98 M HA 0.278 4.759 4.480 0.001 0.000 0.347 98 M C -0.332 176.058 176.300 0.150 0.000 1.439 98 M CA 0.783 56.045 55.300 -0.063 0.000 1.131 98 M CB 0.537 32.950 32.600 -0.312 0.000 1.733 98 M HN 0.097 nan 8.290 nan 0.000 0.467 99 R N 1.725 122.330 120.500 0.174 0.000 2.686 99 R HA 0.839 5.180 4.340 0.001 0.000 0.283 99 R C -0.342 175.923 176.300 -0.059 0.000 0.978 99 R CA -0.806 55.319 56.100 0.041 0.000 0.897 99 R CB 2.462 32.757 30.300 -0.010 0.000 1.192 99 R HN 0.851 nan 8.270 nan 0.000 0.457 100 G N 0.942 109.353 108.800 -0.648 0.000 2.708 100 G HA2 0.594 4.554 3.960 0.001 0.000 0.289 100 G HA3 0.594 4.554 3.960 0.001 0.000 0.289 100 G C -1.668 172.740 174.900 -0.820 0.000 1.416 100 G CA -0.737 43.892 45.100 -0.785 0.000 0.829 100 G HN 0.519 nan 8.290 nan 0.000 0.480 101 K N -1.447 118.794 120.400 -0.266 0.000 2.556 101 K HA 0.714 5.035 4.320 0.001 0.000 0.274 101 K C -1.851 174.877 176.600 0.214 0.000 0.966 101 K CA -0.887 55.423 56.287 0.039 0.000 0.865 101 K CB 2.320 34.812 32.500 -0.013 0.000 1.444 101 K HN 0.371 nan 8.250 nan 0.000 0.433 102 V N 1.829 121.887 119.914 0.240 0.000 2.409 102 V HA 0.321 4.441 4.120 0.001 0.000 0.291 102 V C -0.655 175.373 176.094 -0.111 0.000 1.020 102 V CA -0.875 61.424 62.300 -0.002 0.000 0.848 102 V CB 1.554 33.210 31.823 -0.279 0.000 0.990 102 V HN 0.578 nan 8.190 nan 0.000 0.430 103 V N 5.839 125.594 119.914 -0.266 0.000 2.350 103 V HA 0.448 4.569 4.120 0.001 0.000 0.276 103 V C -0.114 175.838 176.094 -0.237 0.000 1.028 103 V CA -0.503 61.594 62.300 -0.339 0.000 0.860 103 V CB 1.658 33.063 31.823 -0.698 0.000 0.990 103 V HN 0.616 nan 8.190 nan 0.000 0.453 104 V N 5.198 125.050 119.914 -0.103 0.000 2.384 104 V HA 0.495 4.616 4.120 0.001 0.000 0.287 104 V C -0.054 176.051 176.094 0.019 0.000 1.020 104 V CA -0.568 61.729 62.300 -0.005 0.000 0.850 104 V CB 1.555 33.469 31.823 0.150 0.000 0.987 104 V HN 0.963 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.214 120.200 0.024 0.000 2.725 105 E HA 0.000 4.350 4.350 0.001 0.000 0.291 105 E CA 0.000 56.419 56.400 0.032 0.000 0.976 105 E CB 0.000 29.724 29.700 0.040 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440