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 2h6y_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADDYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 3 K N 0.724 121.115 120.400 -0.015 0.000 2.417 3 K HA 0.365 4.686 4.320 0.002 0.000 0.196 3 K C 0.270 176.863 176.600 -0.012 0.000 1.023 3 K CA 0.140 56.421 56.287 -0.010 0.000 1.122 3 K CB 1.135 33.632 32.500 -0.005 0.000 0.850 3 K HN 0.233 nan 8.250 nan 0.000 0.521 4 I N 2.199 122.760 120.570 -0.015 0.000 2.331 4 I HA 0.195 4.366 4.170 0.002 0.000 0.292 4 I C 0.164 176.283 176.117 0.002 0.000 0.998 4 I CA -0.779 60.512 61.300 -0.016 0.000 1.267 4 I CB 1.153 39.133 38.000 -0.032 0.000 1.386 4 I HN -0.084 nan 8.210 nan 0.000 0.476 5 I N 5.650 126.216 120.570 -0.006 0.000 2.496 5 I HA -0.004 4.167 4.170 0.002 0.000 0.285 5 I C 0.218 176.365 176.117 0.049 0.000 1.080 5 I CA -0.070 61.233 61.300 0.004 0.000 1.404 5 I CB 0.280 38.250 38.000 -0.050 0.000 1.403 5 I HN 0.570 nan 8.210 nan 0.000 0.539 6 H N 7.135 126.200 119.070 -0.008 0.000 2.597 6 H HA 0.517 5.074 4.556 0.001 0.000 0.303 6 H C -1.055 174.288 175.328 0.024 0.000 1.057 6 H CA -0.443 55.623 56.048 0.028 0.000 1.261 6 H CB 0.573 30.361 29.762 0.044 0.000 1.397 6 H HN 0.438 nan 8.280 nan 0.000 0.461 7 L N 4.306 125.331 121.223 -0.330 0.000 2.399 7 L HA 0.465 4.806 4.340 0.002 0.000 0.265 7 L C 0.634 177.301 176.870 -0.338 0.000 1.089 7 L CA -0.661 54.023 54.840 -0.261 0.000 0.802 7 L CB 1.603 43.615 42.059 -0.078 0.000 1.180 7 L HN 0.791 nan 8.230 nan 0.000 0.454 8 T N -4.278 110.189 114.554 -0.146 0.000 2.907 8 T HA 0.270 4.621 4.350 0.002 0.000 0.290 8 T C 0.351 175.078 174.700 0.044 0.000 1.066 8 T CA -0.761 61.298 62.100 -0.068 0.000 1.012 8 T CB 1.744 70.583 68.868 -0.048 0.000 1.184 8 T HN 0.423 nan 8.240 nan 0.000 0.522 9 D N 0.245 120.665 120.400 0.033 0.000 2.149 9 D HA -0.090 4.551 4.640 0.002 0.000 0.198 9 D C 1.542 177.889 176.300 0.079 0.000 0.990 9 D CA 1.175 55.203 54.000 0.047 0.000 0.839 9 D CB -0.047 40.762 40.800 0.016 0.000 0.948 9 D HN 0.567 nan 8.370 nan 0.000 0.460 10 D N -0.487 119.947 120.400 0.057 0.000 2.123 10 D HA -0.081 4.560 4.640 0.002 0.000 0.200 10 D C 1.978 178.319 176.300 0.067 0.000 0.976 10 D CA 1.053 55.086 54.000 0.056 0.000 0.831 10 D CB -0.001 40.820 40.800 0.034 0.000 0.974 10 D HN 0.199 nan 8.370 nan 0.000 0.469 11 S N -0.283 115.449 115.700 0.053 0.000 2.562 11 S HA -0.070 4.401 4.470 0.002 0.000 0.221 11 S C 1.801 176.417 174.600 0.026 0.000 0.975 11 S CA -0.202 58.011 58.200 0.023 0.000 0.918 11 S CB -0.521 62.669 63.200 -0.016 0.000 0.772 11 S HN 0.142 nan 8.310 nan 0.000 0.531 12 F N 2.815 122.733 119.950 -0.053 0.000 2.161 12 F HA -0.075 4.453 4.527 0.001 0.000 0.300 12 F C 1.931 177.693 175.800 -0.063 0.000 1.089 12 F CA 1.794 59.753 58.000 -0.068 0.000 1.282 12 F CB -0.456 38.535 39.000 -0.016 0.000 1.010 12 F HN 0.323 nan 8.300 nan 0.000 0.485 13 D N -0.956 119.520 120.400 0.128 0.000 2.097 13 D HA -0.166 4.475 4.640 0.002 0.000 0.195 13 D C 2.095 178.359 176.300 -0.060 0.000 0.989 13 D CA 2.091 56.127 54.000 0.060 0.000 0.827 13 D CB -0.210 40.646 40.800 0.092 0.000 0.966 13 D HN 0.241 nan 8.370 nan 0.000 0.456 14 T N -0.025 114.494 114.554 -0.059 0.000 2.701 14 T HA -0.112 4.239 4.350 0.002 0.000 0.263 14 T C 1.240 175.856 174.700 -0.140 0.000 1.040 14 T CA 1.414 63.469 62.100 -0.076 0.000 1.147 14 T CB -0.378 68.461 68.868 -0.048 0.000 0.865 14 T HN 0.156 nan 8.240 nan 0.000 0.426 15 D N 0.427 120.709 120.400 -0.196 0.000 2.178 15 D HA -0.005 4.636 4.640 0.002 0.000 0.202 15 D C 2.074 178.153 176.300 -0.368 0.000 0.974 15 D CA 0.727 54.580 54.000 -0.246 0.000 0.841 15 D CB -0.057 40.598 40.800 -0.241 0.000 0.953 15 D HN 0.298 nan 8.370 nan 0.000 0.478 16 V N -0.068 119.502 119.914 -0.574 0.000 2.950 16 V HA 0.056 4.177 4.120 0.002 0.000 0.231 16 V C 2.401 178.203 176.094 -0.487 0.000 1.205 16 V CA 0.043 61.896 62.300 -0.746 0.000 1.239 16 V CB -0.303 30.598 31.823 -1.537 0.000 1.050 16 V HN 0.031 nan 8.190 nan 0.000 0.498 17 L N 0.026 121.013 121.223 -0.392 0.000 2.265 17 L HA -0.099 4.242 4.340 0.002 0.000 0.215 17 L C 2.174 179.015 176.870 -0.049 0.000 1.117 17 L CA 1.590 56.368 54.840 -0.104 0.000 0.782 17 L CB -0.408 41.681 42.059 0.052 0.000 0.914 17 L HN 0.325 nan 8.230 nan 0.000 0.441 18 K N -0.307 120.042 120.400 -0.085 0.000 2.353 18 K HA 0.232 4.552 4.320 0.002 0.000 0.195 18 K C 0.765 177.332 176.600 -0.056 0.000 1.031 18 K CA -0.192 56.066 56.287 -0.048 0.000 1.079 18 K CB 0.513 32.988 32.500 -0.042 0.000 0.857 18 K HN 0.153 nan 8.250 nan 0.000 0.535 19 A N 1.605 124.370 122.820 -0.092 0.000 2.425 19 A HA 0.070 4.391 4.320 0.002 0.000 0.242 19 A C -0.514 177.047 177.584 -0.038 0.000 1.077 19 A CA 0.060 52.050 52.037 -0.079 0.000 0.781 19 A CB 0.221 19.149 19.000 -0.121 0.000 1.020 19 A HN 0.061 nan 8.150 nan 0.000 0.494 20 D N -0.095 120.289 120.400 -0.028 0.000 2.181 20 D HA 0.588 5.229 4.640 0.002 0.000 0.248 20 D C 0.823 177.118 176.300 -0.008 0.000 1.020 20 D CA 1.311 55.305 54.000 -0.010 0.000 0.891 20 D CB 1.416 42.211 40.800 -0.008 0.000 1.187 20 D HN 1.166 nan 8.370 nan 0.000 0.443 21 G N 0.553 109.355 108.800 0.004 0.000 2.615 21 G HA2 0.228 4.189 3.960 0.002 0.000 0.218 21 G HA3 0.228 4.189 3.960 0.002 0.000 0.218 21 G C -0.645 174.265 174.900 0.017 0.000 1.339 21 G CA -0.287 44.818 45.100 0.008 0.000 0.884 21 G HN 0.798 nan 8.290 nan 0.000 0.559 22 A N -0.468 122.364 122.820 0.019 0.000 2.317 22 A HA 0.809 5.130 4.320 0.002 0.000 0.327 22 A C -0.002 177.598 177.584 0.026 0.000 1.178 22 A CA -0.427 51.629 52.037 0.032 0.000 0.817 22 A CB 0.675 19.688 19.000 0.021 0.000 1.189 22 A HN 1.180 nan 8.150 nan 0.000 0.489 23 I N 2.811 123.413 120.570 0.053 0.000 2.478 23 I HA 0.247 4.418 4.170 0.002 0.000 0.287 23 I C -1.136 175.044 176.117 0.105 0.000 1.042 23 I CA -0.644 60.670 61.300 0.022 0.000 1.067 23 I CB 1.868 39.814 38.000 -0.090 0.000 1.233 23 I HN 0.570 nan 8.210 nan 0.000 0.431 24 L N 8.265 129.528 121.223 0.066 0.000 2.257 24 L HA 0.476 4.817 4.340 0.002 0.000 0.290 24 L C -0.577 176.327 176.870 0.058 0.000 1.044 24 L CA -0.163 54.739 54.840 0.104 0.000 0.810 24 L CB 1.322 43.425 42.059 0.073 0.000 1.193 24 L HN 0.304 nan 8.230 nan 0.000 0.425 25 V N 4.023 124.002 119.914 0.109 0.000 2.427 25 V HA 0.342 4.463 4.120 0.002 0.000 0.286 25 V C -0.534 175.514 176.094 -0.077 0.000 1.034 25 V CA -0.599 61.677 62.300 -0.040 0.000 0.893 25 V CB 1.570 33.362 31.823 -0.051 0.000 0.982 25 V HN 0.730 nan 8.190 nan 0.000 0.452 26 D N 3.649 123.959 120.400 -0.150 0.000 2.460 26 D HA 0.370 5.011 4.640 0.002 0.000 0.232 26 D C -0.781 175.498 176.300 -0.035 0.000 1.079 26 D CA -0.365 53.618 54.000 -0.029 0.000 0.864 26 D CB 0.452 41.246 40.800 -0.010 0.000 1.048 26 D HN 0.257 nan 8.370 nan 0.000 0.523 27 F N 4.988 125.038 119.950 0.167 0.000 2.444 27 F HA 0.352 4.880 4.527 0.001 0.000 0.360 27 F C 0.365 176.255 175.800 0.150 0.000 1.106 27 F CA -0.420 57.658 58.000 0.130 0.000 1.170 27 F CB 0.403 39.441 39.000 0.063 0.000 1.113 27 F HN 0.281 nan 8.300 nan 0.000 0.521 28 W N 2.340 123.652 121.300 0.020 0.000 3.047 28 W HA 0.903 5.564 4.660 0.001 0.000 0.341 28 W C -1.873 174.520 176.519 -0.210 0.000 1.225 28 W CA -1.901 55.378 57.345 -0.110 0.000 1.150 28 W CB 1.359 30.757 29.460 -0.104 0.000 1.470 28 W HN 0.636 nan 8.180 nan 0.000 0.578 29 A N 0.647 123.216 122.820 -0.419 0.000 2.606 29 A HA 0.327 4.647 4.320 0.002 0.000 0.293 29 A C 0.554 177.893 177.584 -0.408 0.000 1.082 29 A CA -0.252 51.295 52.037 -0.817 0.000 0.685 29 A CB 1.870 20.107 19.000 -1.271 0.000 1.284 29 A HN 0.744 nan 8.150 nan 0.000 0.408 30 E N 0.946 120.983 120.200 -0.271 0.000 2.209 30 E HA -0.147 4.204 4.350 0.002 0.000 0.196 30 E C 1.027 177.670 176.600 0.071 0.000 0.993 30 E CA 2.065 58.511 56.400 0.077 0.000 0.819 30 E CB 0.028 29.798 29.700 0.118 0.000 0.745 30 E HN 0.834 nan 8.360 nan 0.000 0.477 31 W N -0.298 121.049 121.300 0.079 0.000 3.139 31 W HA 0.188 4.849 4.660 0.001 0.000 0.260 31 W C 0.552 177.114 176.519 0.072 0.000 1.312 31 W CA -0.484 56.898 57.345 0.061 0.000 1.606 31 W CB -1.092 28.386 29.460 0.030 0.000 1.118 31 W HN 0.001 nan 8.180 nan 0.000 0.675 32 C N 3.778 122.979 119.300 -0.165 0.000 2.200 32 C HA 0.594 5.055 4.460 0.002 0.000 0.328 32 C C 2.083 177.085 174.990 0.019 0.000 1.148 32 C CA 0.403 59.361 59.018 -0.101 0.000 1.624 32 C CB -0.264 27.234 27.740 -0.403 0.000 2.167 32 C HN 0.455 nan 8.230 nan 0.000 0.484 33 G N 6.316 115.165 108.800 0.081 0.000 2.433 33 G HA2 -0.091 3.870 3.960 0.002 0.000 0.216 33 G HA3 -0.091 3.870 3.960 0.002 0.000 0.216 33 G C -0.620 174.300 174.900 0.034 0.000 1.186 33 G CA 0.988 46.125 45.100 0.062 0.000 0.779 33 G HN 0.626 nan 8.290 nan 0.000 0.543 34 P HA -0.011 nan 4.420 nan 0.000 0.219 34 P C 1.756 179.059 177.300 0.005 0.000 1.146 34 P CA 0.751 63.862 63.100 0.018 0.000 0.808 34 P CB -0.102 31.614 31.700 0.025 0.000 0.779 35 C N -0.358 118.948 119.300 0.010 0.000 2.453 35 C HA -0.084 4.377 4.460 0.002 0.000 0.277 35 C C 2.484 177.456 174.990 -0.031 0.000 1.262 35 C CA 0.829 59.857 59.018 0.018 0.000 1.718 35 C CB -1.318 26.466 27.740 0.073 0.000 2.031 35 C HN 0.277 nan 8.230 nan 0.000 0.480 36 K N 0.228 120.615 120.400 -0.021 0.000 2.147 36 K HA -0.095 4.226 4.320 0.002 0.000 0.205 36 K C 1.996 178.552 176.600 -0.074 0.000 1.049 36 K CA 1.209 57.454 56.287 -0.070 0.000 0.936 36 K CB -0.145 32.344 32.500 -0.019 0.000 0.722 36 K HN 0.411 nan 8.250 nan 0.000 0.446 37 M N 0.116 119.692 119.600 -0.040 0.000 2.394 37 M HA -0.054 4.427 4.480 0.002 0.000 0.264 37 M C 2.080 178.353 176.300 -0.046 0.000 1.073 37 M CA 1.142 56.421 55.300 -0.034 0.000 1.111 37 M CB -0.392 32.199 32.600 -0.014 0.000 1.401 37 M HN 0.175 nan 8.290 nan 0.000 0.448 38 I N 0.078 120.615 120.570 -0.055 0.000 3.419 38 I HA -0.049 4.122 4.170 0.002 0.000 0.286 38 I C 2.186 178.251 176.117 -0.086 0.000 1.268 38 I CA 0.209 61.474 61.300 -0.058 0.000 1.414 38 I CB -0.024 37.949 38.000 -0.046 0.000 1.074 38 I HN 0.148 nan 8.210 nan 0.000 0.457 39 A N 2.407 125.149 122.820 -0.130 0.000 1.884 39 A HA -0.185 4.136 4.320 0.002 0.000 0.219 39 A C -0.248 177.265 177.584 -0.118 0.000 1.197 39 A CA 2.193 54.126 52.037 -0.172 0.000 0.637 39 A CB -2.144 16.712 19.000 -0.240 0.000 0.827 39 A HN 0.362 nan 8.150 nan 0.000 0.450 40 P HA -0.022 nan 4.420 nan 0.000 0.221 40 P C 1.271 178.545 177.300 -0.043 0.000 1.150 40 P CA 0.682 63.745 63.100 -0.062 0.000 0.800 40 P CB -0.107 31.564 31.700 -0.049 0.000 0.787 41 I N -1.151 119.395 120.570 -0.039 0.000 2.315 41 I HA -0.193 3.978 4.170 0.002 0.000 0.248 41 I C 2.223 178.329 176.117 -0.018 0.000 1.117 41 I CA 1.193 62.481 61.300 -0.021 0.000 1.404 41 I CB -0.560 37.428 38.000 -0.019 0.000 1.071 41 I HN -0.111 nan 8.210 nan 0.000 0.419 42 L N 0.190 121.389 121.223 -0.039 0.000 2.083 42 L HA -0.224 4.117 4.340 0.002 0.000 0.209 42 L C 2.151 179.004 176.870 -0.028 0.000 1.083 42 L CA 1.142 55.959 54.840 -0.039 0.000 0.752 42 L CB -0.748 41.270 42.059 -0.068 0.000 0.899 42 L HN 0.249 nan 8.230 nan 0.000 0.433 43 D N 0.117 120.493 120.400 -0.040 0.000 2.116 43 D HA -0.245 4.396 4.640 0.002 0.000 0.193 43 D C 2.059 178.357 176.300 -0.003 0.000 0.998 43 D CA 1.374 55.357 54.000 -0.029 0.000 0.836 43 D CB -0.016 40.760 40.800 -0.039 0.000 0.951 43 D HN 0.345 nan 8.370 nan 0.000 0.449 44 E N -0.284 119.919 120.200 0.004 0.000 2.072 44 E HA -0.121 4.230 4.350 0.002 0.000 0.191 44 E C 2.131 178.767 176.600 0.060 0.000 0.985 44 E CA 0.430 56.844 56.400 0.023 0.000 0.801 44 E CB 0.105 29.817 29.700 0.020 0.000 0.750 44 E HN 0.107 nan 8.360 nan 0.000 0.452 45 I N 1.001 121.613 120.570 0.071 0.000 2.286 45 I HA -0.214 3.957 4.170 0.002 0.000 0.248 45 I C 2.452 178.655 176.117 0.143 0.000 1.115 45 I CA 1.154 62.535 61.300 0.135 0.000 1.392 45 I CB -1.380 36.653 38.000 0.056 0.000 1.065 45 I HN 0.136 nan 8.210 nan 0.000 0.418 46 A N 0.483 123.344 122.820 0.068 0.000 1.948 46 A HA -0.305 4.015 4.320 0.002 0.000 0.220 46 A C 2.118 179.738 177.584 0.060 0.000 1.177 46 A CA 2.475 54.544 52.037 0.053 0.000 0.636 46 A CB -0.733 18.275 19.000 0.014 0.000 0.815 46 A HN 0.475 nan 8.150 nan 0.000 0.449 47 D N -0.987 119.444 120.400 0.051 0.000 2.162 47 D HA -0.074 4.567 4.640 0.002 0.000 0.205 47 D C 1.222 177.538 176.300 0.027 0.000 0.964 47 D CA 1.087 55.105 54.000 0.030 0.000 0.847 47 D CB -0.084 40.723 40.800 0.013 0.000 0.988 47 D HN 0.303 nan 8.370 nan 0.000 0.480 48 D N -0.703 119.728 120.400 0.052 0.000 2.144 48 D HA -0.152 4.489 4.640 0.002 0.000 0.199 48 D C 0.844 177.048 176.300 -0.159 0.000 0.984 48 D CA 1.037 55.018 54.000 -0.031 0.000 0.834 48 D CB -0.171 40.648 40.800 0.031 0.000 0.955 48 D HN 0.443 nan 8.370 nan 0.000 0.465 49 Y N 0.258 120.557 120.300 -0.003 0.000 2.507 49 Y HA 0.145 4.696 4.550 0.001 0.000 0.254 49 Y C 0.842 176.738 175.900 -0.007 0.000 1.171 49 Y CA -0.493 57.605 58.100 -0.003 0.000 1.238 49 Y CB 0.193 38.655 38.460 0.002 0.000 1.148 49 Y HN -0.144 nan 8.280 nan 0.000 0.525 50 Q N 0.791 120.644 119.800 0.089 0.000 2.283 50 Q HA 0.167 4.508 4.340 0.002 0.000 0.301 50 Q C 1.134 177.148 176.000 0.022 0.000 1.063 50 Q CA 1.571 57.401 55.803 0.044 0.000 0.952 50 Q CB 0.372 29.122 28.738 0.019 0.000 1.166 50 Q HN 0.727 nan 8.270 nan 0.000 0.381 51 G N 3.770 112.583 108.800 0.023 0.000 2.254 51 G HA2 -0.290 3.671 3.960 0.002 0.000 0.225 51 G HA3 -0.290 3.671 3.960 0.002 0.000 0.225 51 G C 0.475 175.388 174.900 0.021 0.000 1.003 51 G CA 0.416 45.522 45.100 0.010 0.000 0.622 51 G HN 0.734 nan 8.290 nan 0.000 0.507 52 K N -1.156 119.274 120.400 0.051 0.000 2.553 52 K HA 0.737 5.058 4.320 0.002 0.000 0.205 52 K C -0.061 176.587 176.600 0.081 0.000 1.168 52 K CA -0.267 56.058 56.287 0.064 0.000 1.043 52 K CB 0.881 33.425 32.500 0.073 0.000 0.967 52 K HN 0.683 nan 8.250 nan 0.000 0.585 53 L N 0.858 122.134 121.223 0.087 0.000 2.505 53 L HA 0.464 4.805 4.340 0.002 0.000 0.259 53 L C -1.862 175.033 176.870 0.041 0.000 0.952 53 L CA 0.009 54.888 54.840 0.064 0.000 0.840 53 L CB 2.610 44.715 42.059 0.075 0.000 1.358 53 L HN 0.157 nan 8.230 nan 0.000 0.409 54 T N 2.893 117.455 114.554 0.013 0.000 2.823 54 T HA 0.650 5.001 4.350 0.002 0.000 0.279 54 T C -0.722 173.969 174.700 -0.014 0.000 0.998 54 T CA -0.484 61.613 62.100 -0.005 0.000 0.994 54 T CB 1.714 70.564 68.868 -0.028 0.000 0.960 54 T HN 0.341 nan 8.240 nan 0.000 0.448 55 V N 2.403 122.308 119.914 -0.015 0.000 2.439 55 V HA 0.761 4.882 4.120 0.002 0.000 0.282 55 V C 0.243 176.310 176.094 -0.044 0.000 1.039 55 V CA -0.664 61.620 62.300 -0.026 0.000 0.913 55 V CB 1.000 32.809 31.823 -0.023 0.000 0.983 55 V HN 1.112 nan 8.190 nan 0.000 0.460 56 A N 5.152 127.935 122.820 -0.061 0.000 2.414 56 A HA 0.839 5.160 4.320 0.002 0.000 0.306 56 A C -0.648 176.893 177.584 -0.073 0.000 1.054 56 A CA -0.886 51.103 52.037 -0.080 0.000 0.724 56 A CB 1.469 20.382 19.000 -0.145 0.000 1.267 56 A HN 0.785 nan 8.150 nan 0.000 0.418 57 K N 1.073 121.463 120.400 -0.018 0.000 2.345 57 K HA 0.602 4.923 4.320 0.002 0.000 0.255 57 K C -1.670 174.994 176.600 0.108 0.000 0.934 57 K CA -0.475 55.861 56.287 0.082 0.000 0.801 57 K CB 2.478 35.072 32.500 0.157 0.000 1.137 57 K HN 0.515 nan 8.250 nan 0.000 0.424 58 L N 3.078 124.324 121.223 0.038 0.000 2.319 58 L HA 0.298 4.639 4.340 0.002 0.000 0.281 58 L C -0.661 176.116 176.870 -0.156 0.000 1.005 58 L CA -0.502 54.308 54.840 -0.049 0.000 0.828 58 L CB 1.131 43.089 42.059 -0.169 0.000 1.227 58 L HN 0.563 nan 8.230 nan 0.000 0.415 59 N N 5.174 123.678 118.700 -0.327 0.000 2.399 59 N HA 0.041 4.781 4.740 0.002 0.000 0.259 59 N C 1.120 176.409 175.510 -0.368 0.000 1.160 59 N CA -0.084 52.491 53.050 -0.791 0.000 0.946 59 N CB 0.762 38.752 38.487 -0.828 0.000 1.156 59 N HN 0.795 nan 8.380 nan 0.000 0.489 60 I N 0.287 120.688 120.570 -0.281 0.000 2.916 60 I HA -0.038 4.132 4.170 0.002 0.000 0.267 60 I C 0.787 176.879 176.117 -0.043 0.000 1.263 60 I CA 0.744 62.004 61.300 -0.067 0.000 1.471 60 I CB 0.065 38.081 38.000 0.027 0.000 1.089 60 I HN 0.153 nan 8.210 nan 0.000 0.468 61 D N 1.504 121.846 120.400 -0.096 0.000 2.103 61 D HA -0.132 4.509 4.640 0.002 0.000 0.199 61 D C 2.251 178.539 176.300 -0.021 0.000 0.978 61 D CA 1.406 55.407 54.000 0.002 0.000 0.829 61 D CB -0.198 40.617 40.800 0.025 0.000 0.981 61 D HN 0.561 nan 8.370 nan 0.000 0.464 62 Q N -0.000 119.758 119.800 -0.069 0.000 2.172 62 Q HA 0.044 4.385 4.340 0.002 0.000 0.200 62 Q C 0.094 176.080 176.000 -0.023 0.000 0.964 62 Q CA 0.637 56.419 55.803 -0.035 0.000 0.855 62 Q CB 0.285 29.003 28.738 -0.033 0.000 0.918 62 Q HN 0.140 nan 8.270 nan 0.000 0.444 63 N N 0.615 119.294 118.700 -0.035 0.000 2.904 63 N HA 0.158 4.899 4.740 0.002 0.000 0.257 63 N C -2.385 173.125 175.510 0.001 0.000 1.363 63 N CA -0.999 52.042 53.050 -0.014 0.000 0.856 63 N CB 1.448 39.925 38.487 -0.016 0.000 1.166 63 N HN 0.052 nan 8.380 nan 0.000 0.499 64 P HA 0.045 nan 4.420 nan 0.000 0.227 64 P C 1.488 178.783 177.300 -0.007 0.000 1.161 64 P CA 0.586 63.689 63.100 0.005 0.000 0.788 64 P CB 0.439 32.142 31.700 0.005 0.000 0.822 65 G N -0.682 108.110 108.800 -0.014 0.000 2.430 65 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 65 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 65 G C 1.377 176.244 174.900 -0.054 0.000 1.146 65 G CA 0.972 46.053 45.100 -0.032 0.000 0.793 65 G HN 0.153 nan 8.290 nan 0.000 0.537 66 T N 1.817 116.340 114.554 -0.052 0.000 2.701 66 T HA 0.041 4.392 4.350 0.002 0.000 0.263 66 T C 2.866 177.546 174.700 -0.034 0.000 1.040 66 T CA 1.500 63.542 62.100 -0.096 0.000 1.147 66 T CB -0.519 68.230 68.868 -0.200 0.000 0.865 66 T HN 0.340 nan 8.240 nan 0.000 0.426 67 A N 2.494 125.289 122.820 -0.042 0.000 1.881 67 A HA -0.138 4.183 4.320 0.002 0.000 0.219 67 A C 0.239 177.721 177.584 -0.172 0.000 1.215 67 A CA 1.948 53.834 52.037 -0.251 0.000 0.648 67 A CB -1.883 16.953 19.000 -0.273 0.000 0.832 67 A HN 0.375 nan 8.150 nan 0.000 0.455 68 P HA -0.203 nan 4.420 nan 0.000 0.216 68 P C 1.046 178.255 177.300 -0.153 0.000 1.154 68 P CA 1.904 64.935 63.100 -0.115 0.000 0.865 68 P CB -0.178 31.467 31.700 -0.092 0.000 0.789 69 K N -2.009 118.255 120.400 -0.226 0.000 2.218 69 K HA -0.167 4.154 4.320 0.002 0.000 0.205 69 K C 1.120 177.352 176.600 -0.614 0.000 1.046 69 K CA 1.345 57.367 56.287 -0.442 0.000 0.933 69 K CB -0.482 31.653 32.500 -0.609 0.000 0.728 69 K HN 0.340 nan 8.250 nan 0.000 0.454 70 Y N -1.024 119.235 120.300 -0.069 0.000 2.584 70 Y HA 0.259 4.810 4.550 0.002 0.000 0.254 70 Y C 1.176 177.026 175.900 -0.083 0.000 1.177 70 Y CA -0.099 57.975 58.100 -0.043 0.000 1.216 70 Y CB 1.020 39.491 38.460 0.018 0.000 1.172 70 Y HN 0.123 nan 8.280 nan 0.000 0.529 71 G N 0.984 109.765 108.800 -0.031 0.000 2.136 71 G HA2 -0.302 3.659 3.960 0.002 0.000 0.242 71 G HA3 -0.302 3.659 3.960 0.002 0.000 0.242 71 G C 0.003 174.868 174.900 -0.059 0.000 0.989 71 G CA -0.114 44.960 45.100 -0.043 0.000 0.682 71 G HN 0.335 nan 8.290 nan 0.000 0.522 72 I N 0.101 120.609 120.570 -0.104 0.000 2.379 72 I HA 0.368 4.539 4.170 0.002 0.000 0.290 72 I C 1.382 177.430 176.117 -0.115 0.000 1.063 72 I CA -0.248 60.961 61.300 -0.153 0.000 1.351 72 I CB 1.095 38.883 38.000 -0.354 0.000 1.410 72 I HN 0.019 nan 8.210 nan 0.000 0.505 73 R N 3.806 124.266 120.500 -0.066 0.000 2.508 73 R HA 0.376 4.717 4.340 0.002 0.000 0.300 73 R C 0.192 176.491 176.300 -0.001 0.000 0.970 73 R CA -0.303 55.778 56.100 -0.033 0.000 1.102 73 R CB 1.191 31.477 30.300 -0.023 0.000 1.246 73 R HN 0.773 nan 8.270 nan 0.000 0.539 74 G N 0.139 108.938 108.800 -0.001 0.000 2.646 74 G HA2 0.527 4.488 3.960 0.002 0.000 0.291 74 G HA3 0.527 4.488 3.960 0.002 0.000 0.291 74 G C -1.374 173.551 174.900 0.042 0.000 1.445 74 G CA -0.764 44.364 45.100 0.046 0.000 0.814 74 G HN 0.111 nan 8.290 nan 0.000 0.495 75 I N -1.351 119.264 120.570 0.076 0.000 2.828 75 I HA 0.738 4.909 4.170 0.002 0.000 0.302 75 I C -2.379 173.766 176.117 0.047 0.000 1.101 75 I CA -2.691 58.640 61.300 0.052 0.000 1.031 75 I CB 2.512 40.514 38.000 0.004 0.000 1.231 75 I HN 0.296 nan 8.210 nan 0.000 0.427 76 P HA 0.257 nan 4.420 nan 0.000 0.271 76 P C -0.749 176.591 177.300 0.066 0.000 1.216 76 P CA 0.104 63.237 63.100 0.056 0.000 0.776 76 P CB 1.055 32.776 31.700 0.035 0.000 0.881 77 T N 3.024 117.656 114.554 0.129 0.000 2.991 77 T HA 0.442 4.793 4.350 0.002 0.000 0.303 77 T C -0.284 174.557 174.700 0.235 0.000 1.015 77 T CA -0.490 61.695 62.100 0.141 0.000 1.007 77 T CB 0.716 69.649 68.868 0.108 0.000 1.034 77 T HN 0.199 nan 8.240 nan 0.000 0.446 78 L N 3.673 124.965 121.223 0.115 0.000 2.296 78 L HA 0.716 5.057 4.340 0.002 0.000 0.286 78 L C -0.908 176.039 176.870 0.128 0.000 1.023 78 L CA -1.070 53.835 54.840 0.108 0.000 0.812 78 L CB 1.395 43.446 42.059 -0.014 0.000 1.223 78 L HN 0.347 nan 8.230 nan 0.000 0.421 79 L N 4.149 125.518 121.223 0.244 0.000 2.356 79 L HA 0.559 4.900 4.340 0.002 0.000 0.277 79 L C -1.003 175.992 176.870 0.208 0.000 0.996 79 L CA -0.430 54.533 54.840 0.206 0.000 0.822 79 L CB 1.867 44.099 42.059 0.288 0.000 1.256 79 L HN 0.467 nan 8.230 nan 0.000 0.413 80 L N 5.136 126.433 121.223 0.124 0.000 2.275 80 L HA 0.583 4.924 4.340 0.002 0.000 0.288 80 L C -1.260 175.579 176.870 -0.052 0.000 1.046 80 L CA 0.438 55.361 54.840 0.139 0.000 0.805 80 L CB 0.548 42.712 42.059 0.175 0.000 1.193 80 L HN 0.487 nan 8.230 nan 0.000 0.426 81 F N 3.973 123.932 119.950 0.015 0.000 2.480 81 F HA 0.561 5.089 4.527 0.001 0.000 0.329 81 F C 0.108 175.898 175.800 -0.016 0.000 1.091 81 F CA -0.705 57.291 58.000 -0.006 0.000 0.972 81 F CB 1.663 40.636 39.000 -0.045 0.000 1.150 81 F HN 0.276 nan 8.300 nan 0.000 0.467 82 K N 2.114 122.607 120.400 0.155 0.000 2.376 82 K HA 0.278 4.599 4.320 0.002 0.000 0.257 82 K C -0.723 175.935 176.600 0.096 0.000 0.939 82 K CA -0.859 55.482 56.287 0.090 0.000 0.809 82 K CB 1.272 33.795 32.500 0.038 0.000 1.121 82 K HN 0.571 nan 8.250 nan 0.000 0.425 83 N N 1.888 120.629 118.700 0.068 0.000 2.714 83 N HA -0.216 4.525 4.740 0.002 0.000 0.252 83 N C 0.513 176.072 175.510 0.081 0.000 1.014 83 N CA 1.507 54.588 53.050 0.052 0.000 0.735 83 N CB -1.195 37.316 38.487 0.041 0.000 0.924 83 N HN 1.130 nan 8.380 nan 0.000 0.540 84 G N -1.135 107.729 108.800 0.107 0.000 2.155 84 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 84 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 84 G C -0.276 174.824 174.900 0.333 0.000 0.983 84 G CA 0.742 45.928 45.100 0.143 0.000 0.676 84 G HN 0.603 nan 8.290 nan 0.000 0.528 85 E N -0.508 119.885 120.200 0.321 0.000 2.248 85 E HA 0.475 4.826 4.350 0.002 0.000 0.267 85 E C 0.053 176.686 176.600 0.053 0.000 0.877 85 E CA -1.126 55.414 56.400 0.233 0.000 0.759 85 E CB 2.646 32.420 29.700 0.124 0.000 1.182 85 E HN 0.059 nan 8.360 nan 0.000 0.418 86 V N 2.446 122.266 119.914 -0.156 0.000 2.509 86 V HA -0.064 4.057 4.120 0.002 0.000 0.297 86 V C 0.987 176.978 176.094 -0.171 0.000 1.014 86 V CA 1.018 63.066 62.300 -0.419 0.000 1.127 86 V CB 0.524 32.163 31.823 -0.307 0.000 0.925 86 V HN 0.919 nan 8.190 nan 0.000 0.480 87 A N 4.153 126.877 122.820 -0.160 0.000 2.169 87 A HA 0.740 5.061 4.320 0.002 0.000 0.210 87 A C 0.927 178.484 177.584 -0.045 0.000 1.168 87 A CA 0.823 52.820 52.037 -0.068 0.000 0.813 87 A CB 0.215 19.185 19.000 -0.051 0.000 0.861 87 A HN 1.249 nan 8.150 nan 0.000 0.481 88 A N -1.902 120.904 122.820 -0.022 0.000 2.601 88 A HA 0.583 4.904 4.320 0.002 0.000 0.291 88 A C -0.193 177.432 177.584 0.068 0.000 1.075 88 A CA -0.304 51.766 52.037 0.055 0.000 0.671 88 A CB -0.265 18.820 19.000 0.142 0.000 1.277 88 A HN 0.136 nan 8.150 nan 0.000 0.417 89 T N 2.172 116.778 114.554 0.087 0.000 2.937 89 T HA 0.389 4.740 4.350 0.002 0.000 0.316 89 T C 0.707 175.432 174.700 0.041 0.000 1.079 89 T CA 0.385 62.516 62.100 0.051 0.000 1.131 89 T CB 0.063 68.958 68.868 0.045 0.000 1.000 89 T HN 1.171 nan 8.240 nan 0.000 0.549 90 K N 0.927 121.328 120.400 0.002 0.000 2.436 90 K HA 0.375 4.696 4.320 0.002 0.000 0.275 90 K C 0.053 176.605 176.600 -0.081 0.000 0.999 90 K CA -0.711 55.563 56.287 -0.022 0.000 0.980 90 K CB -0.104 32.389 32.500 -0.011 0.000 0.919 90 K HN 0.727 nan 8.250 nan 0.000 0.484 91 V N -1.152 118.668 119.914 -0.157 0.000 3.046 91 V HA 0.912 5.033 4.120 0.002 0.000 0.316 91 V C 0.752 176.766 176.094 -0.134 0.000 1.104 91 V CA -0.251 61.913 62.300 -0.228 0.000 1.006 91 V CB 1.642 33.146 31.823 -0.531 0.000 1.058 91 V HN 1.064 nan 8.190 nan 0.000 0.440 92 G N 0.128 108.861 108.800 -0.112 0.000 2.714 92 G HA2 0.587 4.548 3.960 0.002 0.000 0.197 92 G HA3 0.587 4.548 3.960 0.002 0.000 0.197 92 G C 0.217 175.079 174.900 -0.063 0.000 1.449 92 G CA -0.435 44.630 45.100 -0.059 0.000 1.065 92 G HN 1.662 nan 8.290 nan 0.000 0.575 93 A N 0.081 122.879 122.820 -0.036 0.000 2.666 93 A HA 0.522 4.843 4.320 0.002 0.000 0.301 93 A C 0.245 177.803 177.584 -0.043 0.000 1.470 93 A CA -0.166 51.851 52.037 -0.032 0.000 1.159 93 A CB -0.934 18.058 19.000 -0.014 0.000 1.116 93 A HN 0.398 nan 8.150 nan 0.000 0.548 94 L N 2.517 123.702 121.223 -0.064 0.000 2.395 94 L HA 0.305 4.646 4.340 0.002 0.000 0.269 94 L C 1.276 178.128 176.870 -0.030 0.000 1.133 94 L CA -0.500 54.305 54.840 -0.057 0.000 0.812 94 L CB 1.235 43.240 42.059 -0.090 0.000 1.125 94 L HN 0.803 nan 8.230 nan 0.000 0.452 95 S N 1.526 117.217 115.700 -0.015 0.000 2.596 95 S HA 0.036 4.507 4.470 0.002 0.000 0.260 95 S C 0.947 175.551 174.600 0.006 0.000 1.336 95 S CA -0.387 57.811 58.200 -0.003 0.000 0.993 95 S CB 0.980 64.182 63.200 0.003 0.000 0.923 95 S HN 0.727 nan 8.310 nan 0.000 0.567 96 K N 0.936 121.344 120.400 0.014 0.000 2.057 96 K HA -0.094 4.226 4.320 0.002 0.000 0.207 96 K C 2.227 178.855 176.600 0.047 0.000 1.049 96 K CA 1.433 57.738 56.287 0.030 0.000 0.931 96 K CB -1.231 31.287 32.500 0.031 0.000 0.714 96 K HN 0.842 nan 8.250 nan 0.000 0.440 97 G N 0.812 109.636 108.800 0.040 0.000 2.440 97 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 97 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 97 G C 1.335 176.268 174.900 0.056 0.000 1.154 97 G CA 0.726 45.855 45.100 0.048 0.000 0.767 97 G HN 0.420 nan 8.290 nan 0.000 0.552 98 Q N -0.796 119.030 119.800 0.043 0.000 2.119 98 Q HA 0.013 4.354 4.340 0.002 0.000 0.201 98 Q C 2.482 178.529 176.000 0.078 0.000 0.972 98 Q CA 0.709 56.540 55.803 0.048 0.000 0.847 98 Q CB -0.233 28.515 28.738 0.016 0.000 0.903 98 Q HN 0.363 nan 8.270 nan 0.000 0.433 99 L N 1.474 122.733 121.223 0.059 0.000 2.046 99 L HA -0.191 4.150 4.340 0.002 0.000 0.208 99 L C 2.196 179.125 176.870 0.098 0.000 1.077 99 L CA 1.869 56.757 54.840 0.081 0.000 0.747 99 L CB -0.611 41.464 42.059 0.026 0.000 0.896 99 L HN 0.089 nan 8.230 nan 0.000 0.432 100 K N -0.466 119.992 120.400 0.098 0.000 2.032 100 K HA -0.227 4.094 4.320 0.002 0.000 0.209 100 K C 1.911 178.592 176.600 0.135 0.000 1.048 100 K CA 1.911 58.291 56.287 0.156 0.000 0.927 100 K CB -0.120 32.498 32.500 0.197 0.000 0.712 100 K HN 0.449 nan 8.250 nan 0.000 0.441 101 E N -0.334 119.937 120.200 0.118 0.000 2.077 101 E HA -0.205 4.145 4.350 0.002 0.000 0.193 101 E C 1.872 178.535 176.600 0.106 0.000 0.989 101 E CA 1.399 57.860 56.400 0.102 0.000 0.800 101 E CB -0.235 29.521 29.700 0.093 0.000 0.746 101 E HN 0.347 nan 8.360 nan 0.000 0.452 102 F N 1.479 121.420 119.950 -0.016 0.000 2.102 102 F HA -0.166 4.362 4.527 0.002 0.000 0.298 102 F C 1.886 177.655 175.800 -0.052 0.000 1.105 102 F CA 1.333 59.313 58.000 -0.033 0.000 1.239 102 F CB -0.215 38.758 39.000 -0.044 0.000 0.991 102 F HN -0.099 nan 8.300 nan 0.000 0.474 103 L N -0.063 121.011 121.223 -0.248 0.000 2.093 103 L HA -0.185 4.156 4.340 0.002 0.000 0.208 103 L C 2.121 178.869 176.870 -0.203 0.000 1.085 103 L CA 1.336 55.933 54.840 -0.406 0.000 0.755 103 L CB -0.861 40.855 42.059 -0.572 0.000 0.904 103 L HN 0.064 nan 8.230 nan 0.000 0.435 104 D N 0.351 120.731 120.400 -0.034 0.000 2.144 104 D HA -0.141 4.499 4.640 0.002 0.000 0.199 104 D C 2.237 178.514 176.300 -0.038 0.000 0.984 104 D CA 1.406 55.426 54.000 0.035 0.000 0.834 104 D CB -0.019 40.829 40.800 0.081 0.000 0.955 104 D HN 0.287 nan 8.370 nan 0.000 0.465 105 A N 0.488 123.256 122.820 -0.087 0.000 2.019 105 A HA -0.138 4.183 4.320 0.002 0.000 0.219 105 A C 1.837 179.337 177.584 -0.139 0.000 1.164 105 A CA 1.249 53.230 52.037 -0.094 0.000 0.644 105 A CB -0.099 18.853 19.000 -0.079 0.000 0.805 105 A HN 0.147 nan 8.150 nan 0.000 0.449 106 N N -1.290 117.269 118.700 -0.235 0.000 2.227 106 N HA 0.246 4.987 4.740 0.002 0.000 0.196 106 N C -0.354 175.062 175.510 -0.157 0.000 1.142 106 N CA 0.181 53.086 53.050 -0.242 0.000 0.887 106 N CB 0.614 38.835 38.487 -0.443 0.000 1.022 106 N HN 0.346 nan 8.380 nan 0.000 0.500 107 L N 0.722 121.877 121.223 -0.114 0.000 2.346 107 L HA 0.694 5.035 4.340 0.002 0.000 0.276 107 L C 0.072 176.942 176.870 -0.001 0.000 1.006 107 L CA -0.822 53.996 54.840 -0.038 0.000 0.817 107 L CB 1.983 44.046 42.059 0.007 0.000 1.272 107 L HN -0.144 nan 8.230 nan 0.000 0.421 108 A N 0.000 122.821 122.820 0.002 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.040 52.037 0.005 0.000 0.836 108 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486