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 1irj_1_E DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 M N 1.764 121.371 119.600 0.011 0.000 2.745 5 M HA 0.544 5.025 4.480 0.001 0.000 0.290 5 M C -0.438 175.870 176.300 0.014 0.000 1.262 5 M CA -0.713 54.594 55.300 0.012 0.000 0.795 5 M CB 1.918 34.526 32.600 0.014 0.000 1.758 5 M HN 0.869 nan 8.290 nan 0.000 0.461 6 S N 0.743 116.451 115.700 0.015 0.000 2.572 6 S HA -0.065 4.406 4.470 0.001 0.000 0.262 6 S C 0.782 175.394 174.600 0.020 0.000 1.375 6 S CA 0.447 58.657 58.200 0.016 0.000 0.996 6 S CB 0.154 63.363 63.200 0.015 0.000 0.892 6 S HN 0.838 nan 8.310 nan 0.000 0.562 7 Q N 0.157 119.970 119.800 0.021 0.000 2.124 7 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 7 Q C 2.090 178.109 176.000 0.031 0.000 0.977 7 Q CA 1.362 57.181 55.803 0.026 0.000 0.850 7 Q CB -0.540 28.213 28.738 0.025 0.000 0.901 7 Q HN 0.759 nan 8.270 nan 0.000 0.429 8 L N 0.874 122.114 121.223 0.028 0.000 2.131 8 L HA -0.176 4.165 4.340 0.001 0.000 0.210 8 L C 2.712 179.602 176.870 0.034 0.000 1.092 8 L CA 1.468 56.327 54.840 0.031 0.000 0.759 8 L CB -0.200 41.873 42.059 0.023 0.000 0.903 8 L HN 0.336 nan 8.230 nan 0.000 0.435 9 E N 0.430 120.649 120.200 0.030 0.000 2.006 9 E HA -0.238 4.113 4.350 0.001 0.000 0.192 9 E C 2.204 178.829 176.600 0.041 0.000 0.993 9 E CA 1.131 57.551 56.400 0.032 0.000 0.808 9 E CB -0.120 29.595 29.700 0.025 0.000 0.764 9 E HN 0.361 nan 8.360 nan 0.000 0.449 10 R N 0.942 121.464 120.500 0.037 0.000 2.112 10 R HA -0.162 4.179 4.340 0.001 0.000 0.242 10 R C 2.288 178.622 176.300 0.057 0.000 1.137 10 R CA 1.713 57.838 56.100 0.041 0.000 0.944 10 R CB -1.599 28.721 30.300 0.034 0.000 0.857 10 R HN 0.443 nan 8.270 nan 0.000 0.435 11 N N 0.265 119.000 118.700 0.059 0.000 2.036 11 N HA -0.217 4.524 4.740 0.001 0.000 0.199 11 N C 2.007 177.577 175.510 0.099 0.000 1.036 11 N CA 1.847 54.942 53.050 0.075 0.000 0.870 11 N CB -0.339 38.189 38.487 0.068 0.000 1.055 11 N HN 0.201 nan 8.380 nan 0.000 0.436 12 I N 0.624 121.249 120.570 0.092 0.000 2.179 12 I HA -0.219 3.952 4.170 0.001 0.000 0.242 12 I C 2.525 178.727 176.117 0.143 0.000 1.088 12 I CA 1.072 62.443 61.300 0.119 0.000 1.357 12 I CB -0.359 37.690 38.000 0.082 0.000 1.051 12 I HN 0.185 nan 8.210 nan 0.000 0.409 13 E N 1.198 121.457 120.200 0.098 0.000 2.209 13 E HA -0.185 4.166 4.350 0.001 0.000 0.196 13 E C 1.884 178.534 176.600 0.084 0.000 0.993 13 E CA 1.947 58.395 56.400 0.080 0.000 0.819 13 E CB -0.261 29.468 29.700 0.049 0.000 0.745 13 E HN 0.369 nan 8.360 nan 0.000 0.477 14 T N 0.580 115.192 114.554 0.097 0.000 2.735 14 T HA 0.013 4.364 4.350 0.001 0.000 0.256 14 T C 1.896 176.683 174.700 0.146 0.000 1.042 14 T CA 1.328 63.486 62.100 0.098 0.000 1.147 14 T CB -0.287 68.635 68.868 0.091 0.000 0.865 14 T HN 0.156 nan 8.240 nan 0.000 0.421 15 I N 1.004 121.701 120.570 0.212 0.000 2.185 15 I HA -0.219 3.952 4.170 0.001 0.000 0.246 15 I C 2.292 178.593 176.117 0.305 0.000 1.088 15 I CA 1.436 62.934 61.300 0.329 0.000 1.347 15 I CB -0.569 37.676 38.000 0.409 0.000 1.041 15 I HN 0.245 nan 8.210 nan 0.000 0.415 16 I N 0.714 121.439 120.570 0.258 0.000 2.076 16 I HA -0.324 3.847 4.170 0.001 0.000 0.237 16 I C 2.289 178.389 176.117 -0.028 0.000 1.059 16 I CA 1.580 62.896 61.300 0.027 0.000 1.317 16 I CB -0.640 37.426 38.000 0.111 0.000 1.037 16 I HN 0.317 nan 8.210 nan 0.000 0.398 17 N N 0.331 119.031 118.700 0.001 0.000 2.289 17 N HA -0.133 4.607 4.740 0.001 0.000 0.184 17 N C 1.775 177.305 175.510 0.033 0.000 1.016 17 N CA 1.686 54.730 53.050 -0.010 0.000 0.872 17 N CB -0.324 38.153 38.487 -0.018 0.000 0.973 17 N HN 0.403 nan 8.380 nan 0.000 0.433 18 T N 0.655 115.259 114.554 0.083 0.000 2.770 18 T HA -0.078 4.272 4.350 0.001 0.000 0.263 18 T C 1.637 176.414 174.700 0.129 0.000 1.039 18 T CA 0.533 62.700 62.100 0.111 0.000 1.142 18 T CB -0.391 68.592 68.868 0.192 0.000 0.868 18 T HN 0.247 nan 8.240 nan 0.000 0.435 19 F N 1.560 121.449 119.950 -0.103 0.000 2.171 19 F HA -0.164 4.363 4.527 0.001 0.000 0.300 19 F C 2.164 177.841 175.800 -0.204 0.000 1.090 19 F CA 1.516 59.332 58.000 -0.306 0.000 1.293 19 F CB -0.235 38.403 39.000 -0.604 0.000 1.013 19 F HN 0.224 nan 8.300 nan 0.000 0.486 20 H N -0.606 118.402 119.070 -0.103 0.000 2.502 20 H HA -0.021 4.536 4.556 0.001 0.000 0.283 20 H C 2.136 177.333 175.328 -0.218 0.000 1.015 20 H CA 1.173 57.128 56.048 -0.155 0.000 1.298 20 H CB -0.353 29.379 29.762 -0.050 0.000 1.411 20 H HN 0.428 nan 8.280 nan 0.000 0.556 21 Q N -0.286 119.433 119.800 -0.135 0.000 2.170 21 Q HA -0.179 4.162 4.340 0.001 0.000 0.203 21 Q C 0.879 176.586 176.000 -0.489 0.000 0.976 21 Q CA 1.582 57.188 55.803 -0.329 0.000 0.858 21 Q CB 0.111 28.574 28.738 -0.459 0.000 0.907 21 Q HN 0.571 nan 8.270 nan 0.000 0.433 22 Y N -0.824 119.331 120.300 -0.241 0.000 2.441 22 Y HA 0.014 4.565 4.550 0.002 0.000 0.288 22 Y C 2.764 178.468 175.900 -0.327 0.000 1.118 22 Y CA 0.657 58.600 58.100 -0.261 0.000 1.215 22 Y CB 0.007 38.303 38.460 -0.273 0.000 1.118 22 Y HN 0.208 nan 8.280 nan 0.000 0.547 23 S N -0.386 115.083 115.700 -0.386 0.000 2.419 23 S HA -0.135 4.336 4.470 0.001 0.000 0.233 23 S C 1.730 176.175 174.600 -0.257 0.000 1.016 23 S CA 1.381 59.306 58.200 -0.459 0.000 0.974 23 S CB -1.042 61.630 63.200 -0.880 0.000 0.786 23 S HN 0.194 nan 8.310 nan 0.000 0.492 24 V N 1.705 121.492 119.914 -0.211 0.000 3.306 24 V HA 0.029 4.150 4.120 0.001 0.000 0.264 24 V C 2.369 178.399 176.094 -0.107 0.000 1.149 24 V CA 1.137 63.352 62.300 -0.142 0.000 1.143 24 V CB -0.648 31.109 31.823 -0.109 0.000 0.767 24 V HN 0.496 nan 8.190 nan 0.000 0.476 25 K N 0.215 120.555 120.400 -0.100 0.000 2.097 25 K HA 0.056 4.377 4.320 0.001 0.000 0.205 25 K C 0.352 176.923 176.600 -0.047 0.000 1.050 25 K CA 0.955 57.203 56.287 -0.066 0.000 0.938 25 K CB 0.044 32.517 32.500 -0.045 0.000 0.718 25 K HN 0.340 nan 8.250 nan 0.000 0.442 26 L N -1.223 119.973 121.223 -0.044 0.000 2.393 26 L HA 0.367 4.708 4.340 0.001 0.000 0.260 26 L C 0.746 177.605 176.870 -0.019 0.000 1.002 26 L CA -0.784 54.041 54.840 -0.026 0.000 0.818 26 L CB 1.903 43.955 42.059 -0.012 0.000 1.369 26 L HN 0.305 nan 8.230 nan 0.000 0.412 27 G N 0.449 109.247 108.800 -0.004 0.000 2.652 27 G HA2 -0.375 3.586 3.960 0.001 0.000 0.318 27 G HA3 -0.375 3.586 3.960 0.001 0.000 0.318 27 G C -0.073 174.843 174.900 0.026 0.000 1.295 27 G CA 0.549 45.662 45.100 0.022 0.000 0.999 27 G HN 0.912 nan 8.290 nan 0.000 0.548 28 H N 2.958 122.015 119.070 -0.023 0.000 2.964 28 H HA 0.363 4.920 4.556 0.001 0.000 0.328 28 H C -0.983 174.318 175.328 -0.044 0.000 1.030 28 H CA -0.328 55.707 56.048 -0.021 0.000 1.445 28 H CB 1.198 30.956 29.762 -0.007 0.000 1.449 28 H HN 0.108 nan 8.280 nan 0.000 0.581 29 P HA -0.090 nan 4.420 nan 0.000 0.221 29 P C 0.290 177.478 177.300 -0.186 0.000 1.150 29 P CA 1.092 64.038 63.100 -0.257 0.000 0.800 29 P CB 0.443 31.990 31.700 -0.255 0.000 0.787 30 D N -1.474 118.885 120.400 -0.067 0.000 2.339 30 D HA 0.024 4.665 4.640 0.001 0.000 0.217 30 D C 0.878 177.314 176.300 0.227 0.000 1.050 30 D CA 0.774 54.847 54.000 0.122 0.000 0.856 30 D CB -0.088 40.886 40.800 0.291 0.000 0.922 30 D HN 0.275 nan 8.370 nan 0.000 0.518 31 T N -1.854 112.802 114.554 0.171 0.000 2.916 31 T HA 0.567 4.918 4.350 0.001 0.000 0.292 31 T C -0.571 174.062 174.700 -0.112 0.000 1.064 31 T CA -0.942 61.230 62.100 0.120 0.000 1.011 31 T CB 2.047 70.999 68.868 0.139 0.000 1.152 31 T HN -0.276 nan 8.240 nan 0.000 0.510 32 L N 3.949 125.107 121.223 -0.108 0.000 2.265 32 L HA 0.458 4.798 4.340 0.001 0.000 0.289 32 L C 0.398 177.257 176.870 -0.017 0.000 1.033 32 L CA -0.452 54.304 54.840 -0.140 0.000 0.814 32 L CB 0.583 42.573 42.059 -0.115 0.000 1.203 32 L HN 0.902 nan 8.230 nan 0.000 0.423 33 N N 2.086 120.782 118.700 -0.005 0.000 2.418 33 N HA 0.087 4.828 4.740 0.001 0.000 0.283 33 N C 0.720 176.264 175.510 0.057 0.000 1.267 33 N CA -0.462 52.600 53.050 0.019 0.000 0.975 33 N CB 0.209 38.706 38.487 0.017 0.000 1.167 33 N HN 0.575 nan 8.380 nan 0.000 0.581 34 Q N -0.793 119.042 119.800 0.059 0.000 2.061 34 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 34 Q C 1.740 177.806 176.000 0.111 0.000 0.984 34 Q CA 2.372 58.240 55.803 0.108 0.000 0.846 34 Q CB -0.935 27.847 28.738 0.073 0.000 0.902 34 Q HN 0.823 nan 8.270 nan 0.000 0.421 35 G N 0.189 109.022 108.800 0.055 0.000 2.418 35 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 35 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 35 G C 1.055 175.964 174.900 0.014 0.000 1.158 35 G CA 0.965 46.081 45.100 0.027 0.000 0.771 35 G HN 0.507 nan 8.290 nan 0.000 0.545 36 E N -0.469 119.745 120.200 0.022 0.000 2.077 36 E HA -0.094 4.257 4.350 0.001 0.000 0.193 36 E C 2.089 178.654 176.600 -0.057 0.000 0.989 36 E CA 0.802 57.201 56.400 -0.003 0.000 0.800 36 E CB -0.245 29.444 29.700 -0.020 0.000 0.746 36 E HN 0.432 nan 8.360 nan 0.000 0.452 37 F N 2.233 122.103 119.950 -0.134 0.000 2.134 37 F HA -0.164 4.363 4.527 0.001 0.000 0.299 37 F C 1.874 177.597 175.800 -0.128 0.000 1.097 37 F CA 1.514 59.441 58.000 -0.122 0.000 1.264 37 F CB 0.012 39.002 39.000 -0.017 0.000 1.001 37 F HN -0.211 nan 8.300 nan 0.000 0.479 38 K N -0.126 120.182 120.400 -0.154 0.000 2.063 38 K HA -0.187 4.134 4.320 0.001 0.000 0.208 38 K C 2.088 178.513 176.600 -0.292 0.000 1.048 38 K CA 1.504 57.642 56.287 -0.248 0.000 0.928 38 K CB -0.275 32.175 32.500 -0.084 0.000 0.713 38 K HN 0.225 nan 8.250 nan 0.000 0.442 39 E N 1.149 121.199 120.200 -0.250 0.000 2.077 39 E HA -0.176 4.175 4.350 0.001 0.000 0.193 39 E C 2.033 178.335 176.600 -0.497 0.000 0.989 39 E CA 0.780 57.030 56.400 -0.250 0.000 0.800 39 E CB -0.220 29.420 29.700 -0.099 0.000 0.746 39 E HN 0.273 nan 8.360 nan 0.000 0.452 40 L N 0.463 121.152 121.223 -0.890 0.000 2.012 40 L HA -0.201 4.140 4.340 0.001 0.000 0.210 40 L C 2.385 178.940 176.870 -0.526 0.000 1.073 40 L CA 1.169 55.335 54.840 -1.123 0.000 0.748 40 L CB -0.220 41.242 42.059 -0.995 0.000 0.891 40 L HN -0.042 nan 8.230 nan 0.000 0.431 41 V N 0.140 119.748 119.914 -0.511 0.000 2.295 41 V HA -0.313 3.808 4.120 0.001 0.000 0.246 41 V C 2.722 178.674 176.094 -0.238 0.000 1.049 41 V CA 2.286 64.364 62.300 -0.371 0.000 1.024 41 V CB -0.778 30.735 31.823 -0.516 0.000 0.648 41 V HN 0.527 nan 8.190 nan 0.000 0.447 42 R N -0.038 120.323 120.500 -0.231 0.000 2.096 42 R HA -0.170 4.170 4.340 0.001 0.000 0.235 42 R C 2.284 178.520 176.300 -0.106 0.000 1.127 42 R CA 1.645 57.660 56.100 -0.141 0.000 0.968 42 R CB -0.053 30.175 30.300 -0.120 0.000 0.861 42 R HN 0.479 nan 8.270 nan 0.000 0.440 43 K N -0.846 119.484 120.400 -0.117 0.000 2.168 43 K HA 0.012 4.333 4.320 0.001 0.000 0.201 43 K C 0.624 177.197 176.600 -0.044 0.000 1.049 43 K CA 0.899 57.157 56.287 -0.048 0.000 0.974 43 K CB 0.415 32.932 32.500 0.029 0.000 0.792 43 K HN 0.162 nan 8.250 nan 0.000 0.463 44 D N 0.083 120.439 120.400 -0.073 0.000 2.431 44 D HA 0.129 4.770 4.640 0.001 0.000 0.213 44 D C 0.416 176.646 176.300 -0.116 0.000 1.130 44 D CA 0.281 54.245 54.000 -0.059 0.000 0.834 44 D CB 0.876 41.684 40.800 0.013 0.000 0.985 44 D HN 0.071 nan 8.370 nan 0.000 0.504 45 L N 0.732 121.881 121.223 -0.123 0.000 3.393 45 L HA 0.182 4.522 4.340 0.001 0.000 0.319 45 L C 1.441 178.266 176.870 -0.076 0.000 1.309 45 L CA 0.004 54.767 54.840 -0.128 0.000 0.962 45 L CB 0.741 42.767 42.059 -0.055 0.000 1.391 45 L HN -0.283 nan 8.230 nan 0.000 0.607 46 Q N 0.173 119.924 119.800 -0.081 0.000 2.291 46 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 46 Q C 1.717 177.715 176.000 -0.004 0.000 0.976 46 Q CA 1.215 56.994 55.803 -0.041 0.000 0.875 46 Q CB 0.153 28.867 28.738 -0.041 0.000 0.927 46 Q HN 0.512 nan 8.270 nan 0.000 0.450 47 N N 0.246 118.943 118.700 -0.006 0.000 2.420 47 N HA -0.009 4.732 4.740 0.001 0.000 0.185 47 N C 1.489 177.151 175.510 0.252 0.000 1.033 47 N CA 0.579 53.683 53.050 0.089 0.000 0.879 47 N CB -0.128 38.402 38.487 0.072 0.000 1.071 47 N HN 0.194 nan 8.380 nan 0.000 0.437 48 F N 0.840 120.793 119.950 0.004 0.000 2.202 48 F HA -0.035 4.493 4.527 0.001 0.000 0.301 48 F C 1.076 176.877 175.800 0.003 0.000 1.082 48 F CA 0.503 58.507 58.000 0.006 0.000 1.313 48 F CB 0.289 39.295 39.000 0.009 0.000 1.024 48 F HN -0.016 nan 8.300 nan 0.000 0.495 49 L N 0.017 121.356 121.223 0.193 0.000 3.186 49 L HA 0.155 4.496 4.340 0.001 0.000 0.292 49 L C 1.324 178.226 176.870 0.053 0.000 1.303 49 L CA -0.171 54.727 54.840 0.097 0.000 0.940 49 L CB 0.435 42.535 42.059 0.068 0.000 1.358 49 L HN -0.047 nan 8.230 nan 0.000 0.581 50 K N 1.280 121.717 120.400 0.061 0.000 2.009 50 K HA -0.227 4.094 4.320 0.001 0.000 0.210 50 K C 2.059 178.673 176.600 0.023 0.000 1.049 50 K CA 1.725 58.033 56.287 0.035 0.000 0.929 50 K CB 0.203 32.729 32.500 0.043 0.000 0.714 50 K HN 0.270 nan 8.250 nan 0.000 0.440 51 K N 0.501 120.918 120.400 0.029 0.000 1.978 51 K HA -0.227 4.094 4.320 0.001 0.000 0.214 51 K C 1.873 178.483 176.600 0.017 0.000 1.049 51 K CA 2.208 58.508 56.287 0.022 0.000 0.939 51 K CB -0.115 32.400 32.500 0.025 0.000 0.721 51 K HN 0.081 nan 8.250 nan 0.000 0.441 52 E N 1.124 121.338 120.200 0.023 0.000 2.086 52 E HA -0.209 4.142 4.350 0.001 0.000 0.200 52 E C 1.774 178.372 176.600 -0.003 0.000 1.012 52 E CA 1.394 57.805 56.400 0.018 0.000 0.812 52 E CB -0.518 29.200 29.700 0.031 0.000 0.743 52 E HN 0.365 nan 8.360 nan 0.000 0.453 53 N N 0.468 119.161 118.700 -0.011 0.000 2.417 53 N HA -0.157 4.584 4.740 0.001 0.000 0.187 53 N C 1.093 176.589 175.510 -0.024 0.000 1.027 53 N CA 0.842 53.874 53.050 -0.030 0.000 0.891 53 N CB -0.009 38.457 38.487 -0.035 0.000 0.956 53 N HN 0.254 nan 8.380 nan 0.000 0.442 54 K N 0.005 120.398 120.400 -0.012 0.000 2.418 54 K HA 0.044 4.365 4.320 0.001 0.000 0.195 54 K C 0.438 177.030 176.600 -0.012 0.000 1.035 54 K CA 0.156 56.437 56.287 -0.010 0.000 1.003 54 K CB 0.238 32.736 32.500 -0.002 0.000 0.793 54 K HN 0.049 nan 8.250 nan 0.000 0.494 55 N N 1.269 119.960 118.700 -0.015 0.000 2.573 55 N HA -0.004 4.737 4.740 0.001 0.000 0.262 55 N C 0.001 175.485 175.510 -0.043 0.000 1.029 55 N CA 0.109 53.147 53.050 -0.021 0.000 0.882 55 N CB 1.470 39.952 38.487 -0.008 0.000 1.204 55 N HN 0.043 nan 8.380 nan 0.000 0.519 56 E N 2.889 123.062 120.200 -0.046 0.000 2.118 56 E HA -0.183 4.168 4.350 0.001 0.000 0.195 56 E C 1.023 177.563 176.600 -0.100 0.000 0.992 56 E CA 1.447 57.812 56.400 -0.058 0.000 0.804 56 E CB 0.365 30.040 29.700 -0.043 0.000 0.741 56 E HN 0.533 nan 8.360 nan 0.000 0.458 57 K N -0.175 120.146 120.400 -0.131 0.000 2.097 57 K HA -0.130 4.191 4.320 0.001 0.000 0.206 57 K C 2.109 178.371 176.600 -0.562 0.000 1.049 57 K CA 1.304 57.422 56.287 -0.282 0.000 0.933 57 K CB 0.002 32.389 32.500 -0.188 0.000 0.717 57 K HN 0.071 nan 8.250 nan 0.000 0.442 58 V N 1.863 121.606 119.914 -0.284 0.000 2.343 58 V HA -0.245 3.876 4.120 0.001 0.000 0.247 58 V C 2.179 178.227 176.094 -0.076 0.000 1.051 58 V CA 1.337 63.547 62.300 -0.151 0.000 1.036 58 V CB -0.394 31.436 31.823 0.013 0.000 0.654 58 V HN 0.266 nan 8.190 nan 0.000 0.451 59 I N 0.190 120.730 120.570 -0.050 0.000 2.286 59 I HA -0.195 3.976 4.170 0.001 0.000 0.248 59 I C 2.465 178.656 176.117 0.124 0.000 1.115 59 I CA 1.446 62.776 61.300 0.050 0.000 1.392 59 I CB -1.285 36.711 38.000 -0.008 0.000 1.065 59 I HN 0.467 nan 8.210 nan 0.000 0.418 60 E N -0.302 119.889 120.200 -0.015 0.000 2.106 60 E HA -0.214 4.137 4.350 0.001 0.000 0.192 60 E C 2.113 178.760 176.600 0.079 0.000 0.984 60 E CA 0.879 57.291 56.400 0.020 0.000 0.806 60 E CB -0.122 29.541 29.700 -0.061 0.000 0.750 60 E HN 0.550 nan 8.360 nan 0.000 0.458 61 H N 0.379 119.497 119.070 0.080 0.000 2.387 61 H HA -0.064 4.492 4.556 0.001 0.000 0.299 61 H C 2.167 177.535 175.328 0.066 0.000 1.090 61 H CA 0.901 56.984 56.048 0.057 0.000 1.332 61 H CB -0.284 29.506 29.762 0.047 0.000 1.386 61 H HN 0.207 nan 8.280 nan 0.000 0.516 62 I N 0.157 120.861 120.570 0.224 0.000 2.226 62 I HA -0.282 3.889 4.170 0.001 0.000 0.245 62 I C 2.621 178.794 176.117 0.093 0.000 1.100 62 I CA 1.198 62.619 61.300 0.201 0.000 1.374 62 I CB -0.219 37.966 38.000 0.308 0.000 1.057 62 I HN 0.148 nan 8.210 nan 0.000 0.413 63 M N 1.381 121.025 119.600 0.073 0.000 2.065 63 M HA -0.246 4.235 4.480 0.001 0.000 0.259 63 M C 2.089 178.320 176.300 -0.115 0.000 1.069 63 M CA 2.005 57.170 55.300 -0.226 0.000 1.110 63 M CB -0.356 32.200 32.600 -0.073 0.000 1.328 63 M HN 0.101 nan 8.290 nan 0.000 0.405 64 E N -0.325 119.874 120.200 -0.001 0.000 2.110 64 E HA -0.241 4.110 4.350 0.001 0.000 0.193 64 E C 1.856 178.456 176.600 0.000 0.000 0.988 64 E CA 1.353 57.760 56.400 0.011 0.000 0.804 64 E CB -0.546 29.188 29.700 0.058 0.000 0.745 64 E HN 0.667 nan 8.360 nan 0.000 0.458 65 D N 1.109 121.519 120.400 0.016 0.000 2.117 65 D HA -0.142 4.499 4.640 0.001 0.000 0.197 65 D C 1.974 178.266 176.300 -0.014 0.000 0.987 65 D CA 0.878 54.883 54.000 0.008 0.000 0.829 65 D CB 0.093 40.909 40.800 0.028 0.000 0.961 65 D HN 0.172 nan 8.370 nan 0.000 0.460 66 L N 0.166 121.365 121.223 -0.040 0.000 2.313 66 L HA -0.064 4.277 4.340 0.001 0.000 0.214 66 L C 0.934 177.776 176.870 -0.047 0.000 1.119 66 L CA 0.248 55.056 54.840 -0.053 0.000 0.809 66 L CB -0.177 41.823 42.059 -0.098 0.000 0.933 66 L HN -0.098 nan 8.230 nan 0.000 0.449 67 D N 0.392 120.757 120.400 -0.057 0.000 2.600 67 D HA -0.030 4.611 4.640 0.001 0.000 0.226 67 D C 1.558 177.846 176.300 -0.019 0.000 1.119 67 D CA 0.224 54.202 54.000 -0.038 0.000 1.051 67 D CB 0.454 41.227 40.800 -0.044 0.000 1.106 67 D HN 0.190 nan 8.370 nan 0.000 0.491 68 T N 0.130 114.676 114.554 -0.014 0.000 2.684 68 T HA -0.274 4.077 4.350 0.001 0.000 0.267 68 T C 1.467 176.161 174.700 -0.008 0.000 1.036 68 T CA 1.220 63.314 62.100 -0.010 0.000 1.148 68 T CB -0.318 68.545 68.868 -0.009 0.000 0.863 68 T HN 0.377 nan 8.240 nan 0.000 0.436 69 N N 2.338 121.034 118.700 -0.007 0.000 2.434 69 N HA 0.229 4.970 4.740 0.001 0.000 0.196 69 N C 0.908 176.414 175.510 -0.008 0.000 1.183 69 N CA 0.601 53.647 53.050 -0.007 0.000 0.849 69 N CB -0.653 37.830 38.487 -0.006 0.000 0.992 69 N HN 0.766 nan 8.380 nan 0.000 0.460 70 A N 1.340 124.155 122.820 -0.009 0.000 2.462 70 A HA -0.205 4.116 4.320 0.001 0.000 0.294 70 A C 0.464 178.044 177.584 -0.008 0.000 1.461 70 A CA 1.171 53.203 52.037 -0.008 0.000 0.765 70 A CB -1.976 17.021 19.000 -0.005 0.000 1.071 70 A HN 0.721 nan 8.150 nan 0.000 0.401 71 D N -0.753 119.641 120.400 -0.010 0.000 2.501 71 D HA 0.197 4.838 4.640 0.001 0.000 0.226 71 D C 0.542 176.835 176.300 -0.011 0.000 1.198 71 D CA 0.157 54.150 54.000 -0.012 0.000 0.830 71 D CB -0.223 40.566 40.800 -0.019 0.000 1.014 71 D HN 0.616 nan 8.370 nan 0.000 0.496 72 K N -0.379 120.016 120.400 -0.009 0.000 3.209 72 K HA -0.169 4.151 4.320 0.001 0.000 0.289 72 K C -0.452 176.144 176.600 -0.007 0.000 1.191 72 K CA 0.825 57.108 56.287 -0.007 0.000 0.851 72 K CB -1.049 31.451 32.500 0.000 0.000 1.242 72 K HN 0.413 nan 8.250 nan 0.000 0.480 73 Q N -0.141 119.653 119.800 -0.010 0.000 2.377 73 Q HA 0.465 4.806 4.340 0.001 0.000 0.279 73 Q C -0.689 175.321 176.000 0.017 0.000 1.049 73 Q CA -0.711 55.094 55.803 0.003 0.000 0.825 73 Q CB 2.011 30.753 28.738 0.006 0.000 1.401 73 Q HN 0.127 nan 8.270 nan 0.000 0.404 74 L N 1.806 123.059 121.223 0.051 0.000 2.298 74 L HA 0.408 4.749 4.340 0.001 0.000 0.284 74 L C 0.514 177.560 176.870 0.294 0.000 1.013 74 L CA -0.620 54.295 54.840 0.126 0.000 0.824 74 L CB 1.517 43.641 42.059 0.108 0.000 1.221 74 L HN 0.669 nan 8.230 nan 0.000 0.418 75 S N 2.062 117.910 115.700 0.246 0.000 2.632 75 S HA 0.222 4.693 4.470 0.001 0.000 0.267 75 S C 1.094 175.850 174.600 0.260 0.000 1.276 75 S CA -0.586 57.783 58.200 0.283 0.000 0.998 75 S CB 0.988 64.276 63.200 0.147 0.000 0.953 75 S HN 0.631 nan 8.310 nan 0.000 0.547 76 F N 0.950 120.719 119.950 -0.301 0.000 2.091 76 F HA -0.216 4.311 4.527 0.001 0.000 0.299 76 F C 2.720 178.399 175.800 -0.202 0.000 1.103 76 F CA 2.014 59.532 58.000 -0.802 0.000 1.228 76 F CB -0.144 38.416 39.000 -0.733 0.000 0.984 76 F HN 0.953 nan 8.300 nan 0.000 0.477 77 E N 0.550 120.739 120.200 -0.018 0.000 2.097 77 E HA -0.300 4.050 4.350 0.001 0.000 0.196 77 E C 1.816 178.410 176.600 -0.011 0.000 1.000 77 E CA 2.018 58.367 56.400 -0.085 0.000 0.804 77 E CB -0.216 29.458 29.700 -0.044 0.000 0.740 77 E HN 0.617 nan 8.360 nan 0.000 0.454 78 E N -0.464 119.779 120.200 0.072 0.000 2.112 78 E HA -0.130 4.221 4.350 0.001 0.000 0.190 78 E C 1.867 178.546 176.600 0.131 0.000 0.979 78 E CA 0.715 57.160 56.400 0.076 0.000 0.814 78 E CB -0.258 29.488 29.700 0.077 0.000 0.762 78 E HN 0.274 nan 8.360 nan 0.000 0.460 79 F N 2.033 122.052 119.950 0.114 0.000 2.065 79 F HA -0.244 4.284 4.527 0.001 0.000 0.298 79 F C 1.954 177.861 175.800 0.177 0.000 1.112 79 F CA 1.467 59.595 58.000 0.214 0.000 1.212 79 F CB -0.350 38.906 39.000 0.428 0.000 0.975 79 F HN -0.103 nan 8.300 nan 0.000 0.476 80 I N -0.055 120.485 120.570 -0.050 0.000 2.145 80 I HA -0.420 3.750 4.170 0.001 0.000 0.244 80 I C 2.431 178.437 176.117 -0.186 0.000 1.075 80 I CA 1.444 62.631 61.300 -0.187 0.000 1.332 80 I CB -0.623 37.293 38.000 -0.140 0.000 1.033 80 I HN 0.205 nan 8.210 nan 0.000 0.410 81 M N -0.112 119.419 119.600 -0.115 0.000 2.255 81 M HA -0.233 4.248 4.480 0.001 0.000 0.259 81 M C 2.365 178.612 176.300 -0.088 0.000 1.071 81 M CA 1.535 56.785 55.300 -0.083 0.000 1.074 81 M CB -1.398 31.171 32.600 -0.052 0.000 1.384 81 M HN 0.331 nan 8.290 nan 0.000 0.415 82 L N 0.530 121.673 121.223 -0.134 0.000 2.043 82 L HA -0.201 4.140 4.340 0.001 0.000 0.212 82 L C 2.208 179.035 176.870 -0.072 0.000 1.075 82 L CA 1.843 56.628 54.840 -0.092 0.000 0.752 82 L CB -0.621 41.356 42.059 -0.138 0.000 0.891 82 L HN 0.266 nan 8.230 nan 0.000 0.432 83 M N -0.865 118.671 119.600 -0.107 0.000 2.106 83 M HA -0.280 4.201 4.480 0.001 0.000 0.259 83 M C 2.241 178.512 176.300 -0.047 0.000 1.068 83 M CA 1.985 57.257 55.300 -0.048 0.000 1.100 83 M CB -0.666 31.910 32.600 -0.040 0.000 1.351 83 M HN 0.513 nan 8.290 nan 0.000 0.404 84 A N 0.818 123.607 122.820 -0.052 0.000 1.837 84 A HA -0.230 4.090 4.320 0.001 0.000 0.216 84 A C 2.048 179.606 177.584 -0.043 0.000 1.210 84 A CA 2.117 54.127 52.037 -0.045 0.000 0.632 84 A CB -0.928 18.048 19.000 -0.041 0.000 0.843 84 A HN 0.472 nan 8.150 nan 0.000 0.448 85 R N -0.633 119.848 120.500 -0.031 0.000 2.261 85 R HA -0.044 4.297 4.340 0.001 0.000 0.236 85 R C 0.448 176.727 176.300 -0.035 0.000 1.141 85 R CA 0.432 56.519 56.100 -0.022 0.000 1.001 85 R CB -0.747 29.552 30.300 -0.000 0.000 0.866 85 R HN 0.482 nan 8.270 nan 0.000 0.468 86 L N 0.000 121.193 121.223 -0.051 0.000 2.949 86 L HA 0.000 4.341 4.340 0.001 0.000 0.249 86 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 86 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502