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 1oh1_5_A DATA FIRST_RESID 1 DATA SEQUENCE GSMEQFELFS IDKFKcNSEA KYYLNIIEGE WHPQDLNDSP LKFILSTSDD DATA SEQUENCE SDYIcKYINT EHKQLTLYNK NNSSIVIEIF IPNDNKILLT IMNTEALGTS DATA SEQUENCE PRMTFIKHK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.572 3.960 -0.647 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 S N 3.175 118.903 115.700 0.046 0.000 2.327 2 S HA 0.190 nan 4.470 nan 0.000 0.203 2 S C -0.820 173.814 174.600 0.057 0.000 1.326 2 S CA -0.202 58.025 58.200 0.045 0.000 1.248 2 S CB 0.309 63.529 63.200 0.033 0.000 1.199 2 S HN 0.006 8.345 8.310 0.049 0.000 0.422 3 M N 3.776 123.421 119.600 0.075 0.000 3.106 3 M HA 0.247 nan 4.480 nan 0.000 0.213 3 M C -1.652 174.717 176.300 0.116 0.000 1.117 3 M CA -0.143 55.212 55.300 0.091 0.000 0.900 3 M CB -0.152 32.514 32.600 0.109 0.000 1.339 3 M HN -0.186 8.151 8.290 0.078 0.000 0.542 4 E N 0.881 121.143 120.200 0.103 0.000 2.369 4 E HA 0.185 nan 4.350 nan 0.000 0.270 4 E C -1.200 175.467 176.600 0.112 0.000 0.909 4 E CA -0.469 56.001 56.400 0.116 0.000 0.775 4 E CB 1.630 31.386 29.700 0.094 0.000 1.270 4 E HN -0.431 7.980 8.360 0.085 0.000 0.445 5 Q N -1.673 118.202 119.800 0.126 0.000 2.494 5 Q HA -0.371 nan 4.340 nan 0.000 0.272 5 Q C -1.466 174.668 176.000 0.222 0.000 1.145 5 Q CA 1.618 57.495 55.803 0.124 0.000 0.943 5 Q CB -0.672 28.098 28.738 0.053 0.000 1.338 5 Q HN 0.697 9.048 8.270 0.135 0.000 0.492 6 F N -3.627 116.320 119.950 -0.005 0.000 3.185 6 F HA -0.056 nan 4.527 nan 0.000 0.303 6 F C -1.538 174.206 175.800 -0.093 0.000 0.928 6 F CA -0.480 57.495 58.000 -0.042 0.000 1.374 6 F CB 1.114 40.082 39.000 -0.053 0.000 1.606 6 F HN -0.676 7.707 8.300 0.215 0.046 0.828 7 E N 7.382 127.485 120.200 -0.162 0.000 2.255 7 E HA 0.366 nan 4.350 nan 0.000 0.245 7 E C -2.025 174.234 176.600 -0.570 0.000 0.909 7 E CA -0.841 55.341 56.400 -0.364 0.000 0.747 7 E CB 1.950 31.612 29.700 -0.064 0.000 1.215 7 E HN 0.304 8.598 8.360 -0.110 0.000 0.424 8 L N 3.761 124.509 121.223 -0.791 0.000 2.287 8 L HA 0.552 nan 4.340 nan 0.000 0.287 8 L C -0.814 175.686 176.870 -0.617 0.000 1.022 8 L CA -0.260 54.224 54.840 -0.593 0.000 0.814 8 L CB 1.127 42.870 42.059 -0.526 0.000 1.217 8 L HN 0.167 7.934 8.230 -0.772 0.000 0.420 9 F N 5.058 125.020 119.950 0.020 0.000 2.529 9 F HA 0.371 nan 4.527 nan 0.000 0.320 9 F C -1.271 174.613 175.800 0.140 0.000 1.118 9 F CA -1.128 56.988 58.000 0.193 0.000 0.915 9 F CB 4.059 43.346 39.000 0.479 0.000 1.161 9 F HN 0.817 9.210 8.300 0.156 0.000 0.445 10 S N 3.169 119.066 115.700 0.328 0.000 2.552 10 S HA 0.553 nan 4.470 nan 0.000 0.314 10 S C -1.728 173.078 174.600 0.344 0.000 1.099 10 S CA -1.362 56.900 58.200 0.103 0.000 1.070 10 S CB 1.951 65.147 63.200 -0.007 0.000 0.998 10 S HN 0.345 8.810 8.310 0.259 0.000 0.474 11 I N 4.470 125.230 120.570 0.318 0.000 2.720 11 I HA -0.143 nan 4.170 nan 0.000 0.287 11 I C -0.194 176.056 176.117 0.221 0.000 1.090 11 I CA -0.617 60.929 61.300 0.410 0.000 1.384 11 I CB 2.104 40.445 38.000 0.567 0.000 1.420 11 I HN 0.356 8.542 8.210 -0.039 0.000 0.575 12 D N 6.263 126.784 120.400 0.202 0.000 2.182 12 D HA -0.297 nan 4.640 nan 0.000 0.201 12 D C -0.023 176.399 176.300 0.203 0.000 0.986 12 D CA 2.345 56.454 54.000 0.182 0.000 0.847 12 D CB -0.164 40.729 40.800 0.155 0.000 0.942 12 D HN 0.056 8.550 8.370 0.207 0.000 0.467 13 K N -2.324 118.171 120.400 0.159 0.000 3.035 13 K HA -0.287 nan 4.320 nan 0.000 0.262 13 K C -1.324 175.307 176.600 0.051 0.000 1.024 13 K CA 0.843 57.186 56.287 0.092 0.000 0.748 13 K CB -1.738 30.790 32.500 0.047 0.000 1.247 13 K HN -0.021 8.286 8.250 0.165 0.042 0.482 14 F N -0.824 119.135 119.950 0.015 0.000 1.996 14 F HA 0.223 nan 4.527 nan 0.000 0.222 14 F C -0.706 175.096 175.800 0.003 0.000 1.203 14 F CA 0.820 58.825 58.000 0.009 0.000 1.296 14 F CB 1.845 40.849 39.000 0.007 0.000 1.782 14 F HN -0.168 8.542 8.300 0.229 -0.273 0.334 15 K N 1.684 122.282 120.400 0.329 0.000 2.464 15 K HA 0.239 nan 4.320 nan 0.000 0.252 15 K C -2.142 174.506 176.600 0.081 0.000 1.000 15 K CA -1.266 55.126 56.287 0.175 0.000 0.951 15 K CB -0.724 31.866 32.500 0.151 0.000 1.183 15 K HN -0.062 8.497 8.250 0.322 -0.115 0.445 16 c N 3.807 122.433 118.600 0.043 0.000 3.029 16 c HA 0.228 nan 4.570 nan 0.000 0.396 16 c C -1.691 172.382 174.090 -0.028 0.000 1.072 16 c CA -0.255 56.062 56.329 -0.019 0.000 1.269 16 c CB 0.755 43.222 42.510 -0.071 0.000 1.684 16 c HN 0.466 8.726 8.230 0.050 0.000 0.510 17 N N 5.543 124.234 118.700 -0.015 0.000 2.538 17 N HA 0.131 nan 4.740 nan 0.000 0.292 17 N C 0.068 175.578 175.510 -0.000 0.000 1.262 17 N CA -0.359 52.692 53.050 0.001 0.000 0.976 17 N CB 1.670 40.167 38.487 0.016 0.000 1.161 17 N HN 0.067 8.443 8.380 -0.006 0.000 0.598 18 S N -1.890 113.830 115.700 0.033 0.000 3.844 18 S HA -0.424 nan 4.470 nan 0.000 0.256 18 S C -1.123 173.602 174.600 0.208 0.000 1.740 18 S CA 2.056 60.299 58.200 0.070 0.000 3.913 18 S CB -0.586 62.639 63.200 0.041 0.000 0.658 18 S HN 0.182 8.511 8.310 0.032 0.000 0.463 19 E N 3.483 123.762 120.200 0.132 0.000 2.376 19 E HA -0.151 nan 4.350 nan 0.000 0.266 19 E C -1.486 175.079 176.600 -0.057 0.000 1.009 19 E CA 1.110 57.506 56.400 -0.007 0.000 0.902 19 E CB 0.900 30.351 29.700 -0.415 0.000 0.972 19 E HN -0.371 7.940 8.360 0.009 0.054 0.439 20 A N 5.526 128.352 122.820 0.009 0.000 2.363 20 A HA -0.042 nan 4.320 nan 0.000 0.127 20 A C -0.156 177.488 177.584 0.101 0.000 1.514 20 A CA 1.038 53.105 52.037 0.050 0.000 2.547 20 A CB 1.042 20.088 19.000 0.078 0.000 2.626 20 A HN 0.143 8.288 8.150 -0.008 0.000 1.136 21 K N 1.630 122.135 120.400 0.174 0.000 1.969 21 K HA -0.367 nan 4.320 nan 0.000 0.223 21 K C 1.762 178.463 176.600 0.169 0.000 1.048 21 K CA 3.315 59.709 56.287 0.179 0.000 0.983 21 K CB -0.256 32.363 32.500 0.198 0.000 0.738 21 K HN 0.476 8.843 8.250 0.194 0.000 0.446 22 Y N -3.757 116.611 120.300 0.113 0.000 2.241 22 Y HA -0.346 nan 4.550 nan 0.000 0.286 22 Y C 1.605 177.598 175.900 0.154 0.000 1.166 22 Y CA 1.561 59.734 58.100 0.121 0.000 1.203 22 Y CB -1.533 37.004 38.460 0.129 0.000 0.977 22 Y HN 0.115 8.770 8.280 0.626 0.000 0.529 23 Y N 0.723 120.470 120.300 -0.921 0.000 2.060 23 Y HA -0.465 nan 4.550 nan 0.000 0.276 23 Y C 1.139 176.881 175.900 -0.263 0.000 1.127 23 Y CA 3.076 60.793 58.100 -0.639 0.000 1.104 23 Y CB 0.282 38.383 38.460 -0.599 0.000 0.983 23 Y HN -0.584 7.183 8.280 -0.823 0.020 0.483 24 L N -2.327 118.948 121.223 0.087 0.000 2.012 24 L HA -0.617 nan 4.340 nan 0.000 0.210 24 L C 2.374 179.272 176.870 0.048 0.000 1.073 24 L CA 3.483 58.400 54.840 0.129 0.000 0.748 24 L CB -0.625 41.541 42.059 0.178 0.000 0.891 24 L HN 0.511 8.823 8.230 0.136 0.000 0.431 25 N N -1.718 117.002 118.700 0.033 0.000 2.272 25 N HA -0.312 nan 4.740 nan 0.000 0.185 25 N C 1.375 176.871 175.510 -0.022 0.000 1.014 25 N CA 3.231 56.292 53.050 0.020 0.000 0.870 25 N CB -0.028 38.489 38.487 0.050 0.000 0.975 25 N HN 0.359 8.666 8.380 0.051 0.104 0.433 26 I N -4.089 116.459 120.570 -0.038 0.000 4.187 26 I HA -0.046 nan 4.170 nan 0.000 0.326 26 I C 0.138 176.264 176.117 0.014 0.000 1.302 26 I CA 0.989 62.259 61.300 -0.049 0.000 1.196 26 I CB 1.653 39.674 38.000 0.035 0.000 1.095 26 I HN -0.410 7.761 8.210 -0.050 0.009 0.411 27 I N -0.280 120.269 120.570 -0.034 0.000 4.139 27 I HA -0.034 nan 4.170 nan 0.000 0.320 27 I C -1.651 174.579 176.117 0.188 0.000 1.290 27 I CA 0.158 61.490 61.300 0.054 0.000 1.253 27 I CB 2.256 39.963 38.000 -0.488 0.000 1.122 27 I HN 0.360 8.368 8.210 -0.156 0.108 0.421 28 E N 0.820 121.135 120.200 0.191 0.000 2.168 28 E HA -0.290 nan 4.350 nan 0.000 0.254 28 E C 0.114 176.773 176.600 0.099 0.000 1.228 28 E CA 1.225 57.776 56.400 0.251 0.000 0.956 28 E CB -0.406 29.402 29.700 0.180 0.000 1.031 28 E HN -0.253 8.045 8.360 0.081 0.110 0.441 29 G N 7.564 116.425 108.800 0.103 0.000 2.341 29 G HA2 -0.200 nan 3.960 nan 0.000 0.196 29 G HA3 -0.200 nan 3.960 nan 0.000 0.196 29 G C -2.657 172.279 174.900 0.059 0.000 1.231 29 G CA -0.522 44.596 45.100 0.031 0.000 1.155 29 G HN 0.428 8.817 8.290 0.165 0.000 0.529 30 E N 0.915 121.111 120.200 -0.006 0.000 2.234 30 E HA 0.355 nan 4.350 nan 0.000 0.266 30 E C -0.814 175.731 176.600 -0.091 0.000 0.877 30 E CA -2.326 54.087 56.400 0.022 0.000 0.758 30 E CB 1.531 31.245 29.700 0.023 0.000 1.170 30 E HN 0.033 8.361 8.360 -0.054 0.000 0.415 31 W N 3.518 124.731 121.300 -0.146 0.000 2.446 31 W HA -0.121 nan 4.660 nan 0.000 0.316 31 W C -0.629 175.804 176.519 -0.144 0.000 1.376 31 W CA 1.139 58.345 57.345 -0.232 0.000 1.300 31 W CB -0.090 29.175 29.460 -0.325 0.000 1.351 31 W HN 0.590 8.900 8.180 0.382 0.099 0.530 32 H N -0.612 118.348 119.070 -0.184 0.000 4.744 32 H HA -0.320 nan 4.556 nan 0.000 0.269 32 H C -1.569 173.679 175.328 -0.133 0.000 0.559 32 H CA -0.667 55.244 56.048 -0.228 0.000 0.714 32 H CB -0.964 28.755 29.762 -0.072 0.000 0.942 32 H HN 0.078 8.091 8.280 -0.446 0.000 0.311 33 P HA -0.080 nan 4.420 nan 0.000 0.296 33 P C -0.646 176.683 177.300 0.047 0.000 1.295 33 P CA -0.166 62.964 63.100 0.050 0.000 0.754 33 P CB 0.575 32.323 31.700 0.081 0.000 1.311 34 Q N -4.335 115.489 119.800 0.040 0.000 2.211 34 Q HA 0.123 nan 4.340 nan 0.000 0.231 34 Q C -0.191 175.823 176.000 0.023 0.000 0.865 34 Q CA 0.132 55.956 55.803 0.036 0.000 0.997 34 Q CB -0.921 27.840 28.738 0.038 0.000 1.101 34 Q HN 0.324 8.618 8.270 0.040 0.000 0.468 35 D N 3.239 123.646 120.400 0.013 0.000 2.494 35 D HA -0.014 nan 4.640 nan 0.000 0.249 35 D C -0.736 175.560 176.300 -0.006 0.000 1.223 35 D CA 1.616 55.617 54.000 0.002 0.000 0.865 35 D CB -1.019 39.781 40.800 -0.001 0.000 0.974 35 D HN -0.174 8.122 8.370 0.012 0.081 0.491 36 L N -1.283 119.941 121.223 0.002 0.000 2.511 36 L HA 0.047 nan 4.340 nan 0.000 0.247 36 L C -1.289 175.590 176.870 0.014 0.000 1.180 36 L CA -0.124 54.718 54.840 0.003 0.000 0.919 36 L CB 0.807 42.864 42.059 -0.003 0.000 1.095 36 L HN -0.397 7.710 8.230 0.011 0.129 0.534 37 N N 1.738 120.443 118.700 0.008 0.000 2.765 37 N HA -0.386 nan 4.740 nan 0.000 0.248 37 N C -1.129 174.391 175.510 0.016 0.000 1.063 37 N CA 1.290 54.340 53.050 0.001 0.000 0.862 37 N CB -0.529 37.950 38.487 -0.013 0.000 1.145 37 N HN 0.142 8.524 8.380 0.003 0.000 0.581 38 D N -2.584 117.840 120.400 0.040 0.000 3.133 38 D HA -0.348 nan 4.640 nan 0.000 0.239 38 D C -0.921 175.463 176.300 0.139 0.000 1.136 38 D CA 1.192 55.236 54.000 0.074 0.000 0.898 38 D CB -0.555 40.284 40.800 0.064 0.000 0.959 38 D HN -0.440 7.869 8.370 0.034 0.082 0.415 39 S N -0.860 114.932 115.700 0.153 0.000 2.569 39 S HA 0.351 nan 4.470 nan 0.000 0.215 39 S C -2.474 172.245 174.600 0.199 0.000 1.096 39 S CA -2.009 56.350 58.200 0.264 0.000 1.183 39 S CB 1.007 64.319 63.200 0.188 0.000 1.324 39 S HN -0.376 7.999 8.310 0.109 0.000 0.421 40 P HA 0.128 nan 4.420 nan 0.000 0.318 40 P C -2.091 175.243 177.300 0.057 0.000 1.309 40 P CA -0.840 62.327 63.100 0.111 0.000 0.736 40 P CB 0.803 32.568 31.700 0.109 0.000 1.440 41 L N -0.131 121.118 121.223 0.044 0.000 2.288 41 L HA 0.468 nan 4.340 nan 0.000 0.283 41 L C -1.853 175.090 176.870 0.122 0.000 1.072 41 L CA -1.105 53.731 54.840 -0.007 0.000 0.862 41 L CB 0.065 41.917 42.059 -0.346 0.000 1.245 41 L HN -0.413 7.872 8.230 0.092 0.000 0.432 42 K N 5.364 125.812 120.400 0.081 0.000 2.292 42 K HA 0.772 nan 4.320 nan 0.000 0.257 42 K C -2.304 174.415 176.600 0.198 0.000 0.940 42 K CA -1.993 54.356 56.287 0.103 0.000 0.811 42 K CB 2.497 34.986 32.500 -0.020 0.000 1.120 42 K HN 0.990 9.127 8.250 -0.009 0.107 0.428 43 F N 4.917 124.917 119.950 0.084 0.000 2.520 43 F HA 0.874 nan 4.527 nan 0.000 0.322 43 F C -2.587 173.250 175.800 0.063 0.000 1.103 43 F CA -2.198 55.871 58.000 0.114 0.000 0.926 43 F CB 3.798 42.853 39.000 0.092 0.000 1.154 43 F HN 0.536 9.023 8.300 0.311 0.000 0.453 44 I N 0.482 120.482 120.570 -0.951 0.000 3.108 44 I HA 0.672 nan 4.170 nan 0.000 0.312 44 I C -2.531 173.028 176.117 -0.930 0.000 1.095 44 I CA -2.997 57.854 61.300 -0.749 0.000 1.000 44 I CB 3.215 41.018 38.000 -0.328 0.000 1.229 44 I HN 1.133 8.727 8.210 -0.848 0.107 0.454 45 L N -3.382 117.591 121.223 -0.417 0.000 2.346 45 L HA 0.811 nan 4.340 nan 0.000 0.274 45 L C -0.701 176.122 176.870 -0.079 0.000 1.007 45 L CA -1.411 53.323 54.840 -0.176 0.000 0.818 45 L CB 1.395 43.437 42.059 -0.028 0.000 1.284 45 L HN -0.048 8.015 8.230 -0.279 0.000 0.424 46 S N 2.230 117.924 115.700 -0.010 0.000 3.760 46 S HA -0.289 nan 4.470 nan 0.000 0.734 46 S C -0.300 174.299 174.600 -0.001 0.000 1.581 46 S CA 1.151 59.358 58.200 0.012 0.000 1.575 46 S CB 0.237 63.435 63.200 -0.003 0.000 0.391 46 S HN 0.049 8.378 8.310 0.031 0.000 0.901 47 T N 1.392 115.957 114.554 0.019 0.000 4.314 47 T HA 0.314 nan 4.350 nan 0.000 0.234 47 T C -0.082 174.629 174.700 0.017 0.000 0.954 47 T CA -0.281 61.824 62.100 0.008 0.000 1.329 47 T CB -0.528 68.346 68.868 0.011 0.000 0.883 47 T HN 0.403 8.664 8.240 0.035 0.000 0.577 48 S N 2.444 118.151 115.700 0.011 0.000 4.159 48 S HA -0.514 nan 4.470 nan 0.000 0.538 48 S C -0.480 174.141 174.600 0.034 0.000 1.851 48 S CA 3.144 61.352 58.200 0.013 0.000 4.234 48 S CB -0.476 62.728 63.200 0.007 0.000 0.389 48 S HN 0.341 8.652 8.310 0.001 0.000 0.454 49 D N 2.006 122.432 120.400 0.043 0.000 2.620 49 D HA 0.243 nan 4.640 nan 0.000 0.260 49 D C -1.746 174.593 176.300 0.064 0.000 1.367 49 D CA 0.078 54.119 54.000 0.068 0.000 0.805 49 D CB 1.539 42.370 40.800 0.053 0.000 1.096 49 D HN -0.119 8.270 8.370 0.030 0.000 0.488 50 D N 0.012 120.443 120.400 0.052 0.000 2.362 50 D HA 0.184 nan 4.640 nan 0.000 0.232 50 D C -1.936 174.379 176.300 0.025 0.000 1.329 50 D CA 0.245 54.263 54.000 0.031 0.000 0.944 50 D CB 2.065 42.873 40.800 0.013 0.000 1.471 50 D HN -0.103 8.189 8.370 0.049 0.108 0.533 51 S N 2.186 117.909 115.700 0.039 0.000 2.545 51 S HA 0.132 nan 4.470 nan 0.000 0.275 51 S C 0.495 175.104 174.600 0.015 0.000 1.299 51 S CA 0.116 58.341 58.200 0.043 0.000 1.048 51 S CB 0.937 64.191 63.200 0.089 0.000 0.938 51 S HN 0.051 8.391 8.310 0.051 0.000 0.496 52 D N 4.309 124.712 120.400 0.005 0.000 2.097 52 D HA -0.056 nan 4.640 nan 0.000 0.197 52 D C -0.101 176.177 176.300 -0.037 0.000 0.984 52 D CA 3.025 56.992 54.000 -0.055 0.000 0.826 52 D CB 0.722 41.450 40.800 -0.120 0.000 0.973 52 D HN 0.023 8.400 8.370 0.011 0.000 0.460 53 Y N -2.959 117.355 120.300 0.022 0.000 2.342 53 Y HA 0.390 nan 4.550 nan 0.000 0.334 53 Y C -1.437 174.411 175.900 -0.087 0.000 1.067 53 Y CA -0.856 57.240 58.100 -0.007 0.000 1.128 53 Y CB 1.689 40.201 38.460 0.086 0.000 1.200 53 Y HN -0.756 7.650 8.280 0.210 0.000 0.464 54 I N 4.037 124.579 120.570 -0.046 0.000 2.359 54 I HA 0.284 nan 4.170 nan 0.000 0.284 54 I C -1.879 174.092 176.117 -0.244 0.000 1.018 54 I CA -2.939 58.207 61.300 -0.256 0.000 1.173 54 I CB 2.418 40.129 38.000 -0.483 0.000 1.326 54 I HN 0.912 9.075 8.210 -0.078 0.000 0.462 55 c N 10.878 129.423 118.600 -0.091 0.000 2.531 55 c HA -0.203 nan 4.570 nan 0.000 0.401 55 c C -0.598 173.524 174.090 0.054 0.000 1.473 55 c CA 0.807 57.105 56.329 -0.052 0.000 1.472 55 c CB -1.638 40.843 42.510 -0.050 0.000 2.429 55 c HN 0.270 8.753 8.230 -0.052 -0.285 0.620 56 K N 9.021 129.494 120.400 0.123 0.000 1.991 56 K HA -0.036 nan 4.320 nan 0.000 0.208 56 K C -0.684 176.047 176.600 0.219 0.000 1.038 56 K CA 2.022 58.473 56.287 0.275 0.000 0.943 56 K CB 1.581 34.241 32.500 0.266 0.000 0.736 56 K HN 0.582 8.740 8.250 0.019 0.104 0.440 57 Y N -8.299 112.021 120.300 0.034 0.000 2.592 57 Y HA 0.182 nan 4.550 nan 0.000 0.334 57 Y C -2.170 173.719 175.900 -0.019 0.000 1.136 57 Y CA -2.687 55.415 58.100 0.003 0.000 1.042 57 Y CB 1.696 40.154 38.460 -0.004 0.000 1.325 57 Y HN -0.640 7.365 8.280 -0.457 0.000 0.457 58 I N -3.218 117.395 120.570 0.072 0.000 2.519 58 I HA 0.237 nan 4.170 nan 0.000 0.287 58 I C -1.096 175.056 176.117 0.059 0.000 1.047 58 I CA -0.700 60.603 61.300 0.005 0.000 1.381 58 I CB 0.682 38.694 38.000 0.020 0.000 1.417 58 I HN 0.111 8.424 8.210 0.172 0.000 0.540 59 N N 6.966 125.662 118.700 -0.007 0.000 2.936 59 N HA 0.233 nan 4.740 nan 0.000 0.243 59 N C -0.211 175.276 175.510 -0.038 0.000 1.149 59 N CA -0.990 52.063 53.050 0.005 0.000 0.914 59 N CB 0.217 38.692 38.487 -0.019 0.000 1.179 59 N HN 0.167 8.515 8.380 -0.053 0.000 0.502 60 T N -0.252 114.285 114.554 -0.028 0.000 4.492 60 T HA 0.064 nan 4.350 nan 0.000 0.222 60 T C -0.657 173.983 174.700 -0.100 0.000 0.836 60 T CA 0.803 62.867 62.100 -0.060 0.000 0.900 60 T CB -2.120 66.726 68.868 -0.037 0.000 1.399 60 T HN 0.448 8.689 8.240 0.002 0.000 0.877 61 E N 1.518 121.629 120.200 -0.149 0.000 3.678 61 E HA 0.073 nan 4.350 nan 0.000 0.251 61 E C -0.092 176.322 176.600 -0.309 0.000 1.255 61 E CA 1.188 57.444 56.400 -0.240 0.000 1.648 61 E CB 1.779 31.313 29.700 -0.277 0.000 2.201 61 E HN -0.249 7.936 8.360 -0.145 0.088 0.751 62 H N 1.011 119.903 119.070 -0.297 0.000 2.770 62 H HA 0.073 nan 4.556 nan 0.000 0.315 62 H C -0.797 173.835 175.328 -1.159 0.000 1.127 62 H CA -1.099 54.590 56.048 -0.597 0.000 1.155 62 H CB -1.019 28.485 29.762 -0.429 0.000 1.397 62 H HN 0.098 8.260 8.280 -0.197 0.000 0.538 63 K N -1.993 118.072 120.400 -0.559 0.000 3.415 63 K HA -0.467 nan 4.320 nan 0.000 0.271 63 K C -1.364 175.236 176.600 0.000 0.000 0.876 63 K CA 1.024 57.148 56.287 -0.272 0.000 0.670 63 K CB -2.327 30.088 32.500 -0.141 0.000 1.510 63 K HN -0.140 7.798 8.250 -0.370 0.089 0.455 64 Q N -2.991 116.766 119.800 -0.073 0.000 2.413 64 Q HA 0.731 nan 4.340 nan 0.000 0.276 64 Q C -2.611 173.377 176.000 -0.020 0.000 1.099 64 Q CA -1.423 54.386 55.803 0.010 0.000 0.814 64 Q CB 4.033 32.718 28.738 -0.088 0.000 1.379 64 Q HN -0.627 7.589 8.270 -0.090 0.000 0.436 65 L N 2.828 124.021 121.223 -0.050 0.000 2.386 65 L HA 0.695 nan 4.340 nan 0.000 0.271 65 L C -2.120 174.599 176.870 -0.251 0.000 0.993 65 L CA -1.591 53.136 54.840 -0.187 0.000 0.819 65 L CB 4.068 45.964 42.059 -0.271 0.000 1.294 65 L HN 0.644 8.885 8.230 0.019 0.000 0.414 66 T N 2.110 116.425 114.554 -0.398 0.000 2.758 66 T HA 0.793 nan 4.350 nan 0.000 0.285 66 T C -1.220 173.294 174.700 -0.309 0.000 0.981 66 T CA -2.024 59.817 62.100 -0.431 0.000 0.965 66 T CB 0.092 68.478 68.868 -0.803 0.000 0.927 66 T HN 0.136 8.088 8.240 -0.481 0.000 0.448 67 L N -0.579 120.518 121.223 -0.211 0.000 2.482 67 L HA 0.987 nan 4.340 nan 0.000 0.263 67 L C -2.371 174.507 176.870 0.015 0.000 0.957 67 L CA -1.087 53.672 54.840 -0.135 0.000 0.836 67 L CB 3.262 45.102 42.059 -0.364 0.000 1.324 67 L HN 0.842 8.936 8.230 -0.226 0.000 0.406 68 Y N -1.365 118.946 120.300 0.019 0.000 2.352 68 Y HA 0.550 nan 4.550 nan 0.000 0.339 68 Y C -2.145 173.967 175.900 0.352 0.000 0.992 68 Y CA -3.731 54.473 58.100 0.174 0.000 1.100 68 Y CB 1.297 39.821 38.460 0.107 0.000 1.192 68 Y HN 0.893 9.274 8.280 0.168 0.000 0.458 69 N N 3.164 122.150 118.700 0.477 0.000 2.442 69 N HA 0.006 nan 4.740 nan 0.000 0.265 69 N C -0.153 175.416 175.510 0.098 0.000 1.138 69 N CA 0.690 53.860 53.050 0.201 0.000 0.956 69 N CB 0.883 39.371 38.487 0.002 0.000 1.067 69 N HN 0.468 9.061 8.380 0.537 0.110 0.474 70 K N 7.153 127.557 120.400 0.007 0.000 2.681 70 K HA 0.175 nan 4.320 nan 0.000 0.211 70 K C -0.363 176.232 176.600 -0.009 0.000 1.075 70 K CA -1.221 55.069 56.287 0.004 0.000 1.141 70 K CB -0.768 31.702 32.500 -0.050 0.000 0.896 70 K HN 0.281 8.516 8.250 -0.025 0.000 0.470 71 N N -0.715 117.973 118.700 -0.021 0.000 2.482 71 N HA -0.057 nan 4.740 nan 0.000 0.179 71 N C 0.916 176.422 175.510 -0.007 0.000 1.039 71 N CA 1.345 54.380 53.050 -0.026 0.000 0.884 71 N CB 1.374 39.826 38.487 -0.059 0.000 1.113 71 N HN 0.144 8.773 8.380 -0.039 -0.273 0.440 72 N N -1.843 116.860 118.700 0.005 0.000 2.333 72 N HA 0.076 nan 4.740 nan 0.000 0.183 72 N C 0.016 175.548 175.510 0.036 0.000 1.030 72 N CA 1.683 54.745 53.050 0.020 0.000 0.867 72 N CB 1.095 39.598 38.487 0.026 0.000 1.027 72 N HN -0.113 8.267 8.380 0.001 0.000 0.435 73 S N -2.979 112.756 115.700 0.057 0.000 6.434 73 S HA -0.001 nan 4.470 nan 0.000 0.095 73 S C -2.316 172.350 174.600 0.109 0.000 1.248 73 S CA 0.937 59.179 58.200 0.070 0.000 1.312 73 S CB 0.642 63.878 63.200 0.060 0.000 1.909 73 S HN -0.246 8.103 8.310 0.066 0.000 0.583 74 S N 1.470 117.250 115.700 0.133 0.000 2.612 74 S HA 0.155 nan 4.470 nan 0.000 0.167 74 S C -2.026 172.690 174.600 0.192 0.000 0.961 74 S CA 0.503 58.829 58.200 0.210 0.000 1.085 74 S CB 0.734 64.049 63.200 0.192 0.000 1.477 74 S HN -0.034 8.341 8.310 0.109 0.000 0.413 75 I N 4.318 125.029 120.570 0.235 0.000 2.347 75 I HA 0.309 nan 4.170 nan 0.000 0.283 75 I C -1.244 175.046 176.117 0.289 0.000 1.058 75 I CA -0.713 60.719 61.300 0.219 0.000 1.202 75 I CB -0.389 37.734 38.000 0.205 0.000 1.386 75 I HN -0.275 8.087 8.210 0.255 0.000 0.475 76 V N 9.684 129.723 119.914 0.209 0.000 2.408 76 V HA 0.472 nan 4.120 nan 0.000 0.267 76 V C -1.629 174.521 176.094 0.093 0.000 1.047 76 V CA -1.477 60.924 62.300 0.168 0.000 0.937 76 V CB 0.794 32.665 31.823 0.079 0.000 0.999 76 V HN 0.561 8.744 8.190 0.145 0.094 0.472 77 I N 5.352 125.947 120.570 0.041 0.000 2.441 77 I HA 0.824 nan 4.170 nan 0.000 0.295 77 I C -2.063 173.981 176.117 -0.122 0.000 0.994 77 I CA -2.260 59.019 61.300 -0.036 0.000 1.144 77 I CB 2.498 40.470 38.000 -0.047 0.000 1.314 77 I HN 1.058 9.177 8.210 0.027 0.107 0.445 78 E N 4.576 124.722 120.200 -0.090 0.000 2.207 78 E HA 0.624 nan 4.350 nan 0.000 0.250 78 E C -1.281 175.277 176.600 -0.070 0.000 0.890 78 E CA -1.928 54.413 56.400 -0.097 0.000 0.749 78 E CB -0.202 29.459 29.700 -0.064 0.000 1.193 78 E HN 0.338 8.666 8.360 -0.054 0.000 0.423 79 I N -2.369 118.151 120.570 -0.084 0.000 2.474 79 I HA 0.836 nan 4.170 nan 0.000 0.294 79 I C -2.419 173.748 176.117 0.083 0.000 1.005 79 I CA -1.988 59.282 61.300 -0.051 0.000 1.113 79 I CB 2.925 40.822 38.000 -0.171 0.000 1.289 79 I HN 0.293 8.433 8.210 -0.117 0.000 0.436 80 F N 7.529 127.434 119.950 -0.075 0.000 2.427 80 F HA 0.645 nan 4.527 nan 0.000 0.346 80 F C -2.522 173.253 175.800 -0.042 0.000 1.120 80 F CA -3.151 54.843 58.000 -0.010 0.000 1.033 80 F CB 2.908 41.911 39.000 0.005 0.000 1.126 80 F HN -0.023 8.347 8.300 0.117 0.000 0.462 81 I N 8.626 129.380 120.570 0.307 0.000 2.377 81 I HA 0.402 nan 4.170 nan 0.000 0.282 81 I C -2.388 173.783 176.117 0.089 0.000 1.091 81 I CA -4.435 56.867 61.300 0.004 0.000 1.207 81 I CB 0.197 38.124 38.000 -0.123 0.000 1.429 81 I HN -0.229 8.432 8.210 0.752 0.000 0.491 82 P HA 0.170 nan 4.420 nan 0.000 0.196 82 P C -1.566 175.787 177.300 0.087 0.000 1.151 82 P CA 0.077 63.047 63.100 -0.218 0.000 0.857 82 P CB 0.753 32.095 31.700 -0.597 0.000 0.703 83 N N -5.768 112.955 118.700 0.039 0.000 3.140 83 N HA -0.142 nan 4.740 nan 0.000 0.336 83 N C -2.120 173.413 175.510 0.039 0.000 1.270 83 N CA 0.068 53.156 53.050 0.062 0.000 0.820 83 N CB 0.058 38.587 38.487 0.069 0.000 1.876 83 N HN -0.590 7.770 8.380 -0.033 0.000 0.352 84 D N -0.451 119.964 120.400 0.025 0.000 2.792 84 D HA -0.273 nan 4.640 nan 0.000 0.231 84 D C -1.392 174.929 176.300 0.035 0.000 1.160 84 D CA 1.440 55.453 54.000 0.023 0.000 0.697 84 D CB -1.309 39.505 40.800 0.024 0.000 1.070 84 D HN 0.336 8.716 8.370 0.018 0.000 0.426 85 N N -6.568 112.159 118.700 0.045 0.000 2.610 85 N HA -0.444 nan 4.740 nan 0.000 0.271 85 N C -1.811 173.788 175.510 0.147 0.000 1.146 85 N CA 1.006 54.110 53.050 0.090 0.000 0.711 85 N CB -0.066 38.465 38.487 0.073 0.000 0.883 85 N HN 0.320 8.699 8.380 0.014 0.010 0.548 86 K N -0.606 119.931 120.400 0.228 0.000 2.583 86 K HA 0.481 nan 4.320 nan 0.000 0.260 86 K C -2.683 173.903 176.600 -0.024 0.000 0.931 86 K CA -0.556 55.787 56.287 0.094 0.000 0.849 86 K CB 3.279 35.757 32.500 -0.036 0.000 1.347 86 K HN -0.391 8.033 8.250 0.289 0.000 0.425 87 I N 3.108 123.542 120.570 -0.227 0.000 2.787 87 I HA 0.484 nan 4.170 nan 0.000 0.294 87 I C -3.273 172.746 176.117 -0.164 0.000 1.365 87 I CA -0.729 60.325 61.300 -0.409 0.000 1.029 87 I CB 4.463 41.840 38.000 -1.038 0.000 1.313 87 I HN 0.759 8.897 8.210 -0.121 0.000 0.431 88 L N 6.389 127.533 121.223 -0.132 0.000 2.341 88 L HA 0.876 nan 4.340 nan 0.000 0.278 88 L C -2.560 174.294 176.870 -0.027 0.000 1.005 88 L CA -1.233 53.562 54.840 -0.075 0.000 0.818 88 L CB 3.836 45.868 42.059 -0.045 0.000 1.259 88 L HN -0.008 8.127 8.230 -0.159 0.000 0.418 89 L N 5.886 127.091 121.223 -0.031 0.000 2.341 89 L HA 0.706 nan 4.340 nan 0.000 0.278 89 L C -2.179 174.670 176.870 -0.035 0.000 1.005 89 L CA -0.969 53.876 54.840 0.008 0.000 0.818 89 L CB 4.003 46.184 42.059 0.204 0.000 1.259 89 L HN 0.906 8.931 8.230 -0.160 0.109 0.418 90 T N 7.901 122.441 114.554 -0.023 0.000 2.863 90 T HA 0.479 nan 4.350 nan 0.000 0.285 90 T C -1.515 173.194 174.700 0.015 0.000 1.009 90 T CA -0.753 61.340 62.100 -0.010 0.000 0.989 90 T CB 2.136 70.996 68.868 -0.012 0.000 1.004 90 T HN 0.053 8.271 8.240 -0.037 0.000 0.455 91 I N 4.811 125.403 120.570 0.037 0.000 2.474 91 I HA 0.812 nan 4.170 nan 0.000 0.294 91 I C -2.109 174.040 176.117 0.054 0.000 1.005 91 I CA -1.019 60.321 61.300 0.067 0.000 1.113 91 I CB 2.311 40.367 38.000 0.094 0.000 1.289 91 I HN 0.368 8.594 8.210 0.027 0.000 0.436 92 M N 4.152 123.790 119.600 0.063 0.000 2.578 92 M HA 0.378 nan 4.480 nan 0.000 0.276 92 M C -2.815 173.525 176.300 0.066 0.000 1.245 92 M CA -1.312 54.020 55.300 0.052 0.000 0.871 92 M CB 4.879 37.502 32.600 0.038 0.000 1.722 92 M HN 0.520 8.857 8.290 0.079 0.000 0.473 93 N N 1.165 119.896 118.700 0.052 0.000 2.238 93 N HA 0.580 nan 4.740 nan 0.000 0.302 93 N C 0.239 175.766 175.510 0.028 0.000 1.072 93 N CA -0.526 52.557 53.050 0.056 0.000 0.792 93 N CB 3.971 42.493 38.487 0.058 0.000 1.425 93 N HN 0.129 8.533 8.380 0.040 0.000 0.478 94 T N 4.157 118.722 114.554 0.018 0.000 1.824 94 T HA -0.465 nan 4.350 nan 0.000 0.134 94 T C -0.232 174.460 174.700 -0.013 0.000 1.870 94 T CA 4.087 66.180 62.100 -0.013 0.000 0.887 94 T CB -0.047 68.822 68.868 0.001 0.000 0.796 94 T HN 0.539 8.801 8.240 0.038 0.000 0.404 95 E N 0.731 120.930 120.200 -0.002 0.000 2.939 95 E HA 0.257 nan 4.350 nan 0.000 0.215 95 E C -1.488 175.116 176.600 0.007 0.000 1.025 95 E CA -0.269 56.130 56.400 -0.001 0.000 1.259 95 E CB 0.067 29.765 29.700 -0.003 0.000 1.228 95 E HN 0.163 8.525 8.360 0.003 0.000 0.443 96 A N -0.371 122.456 122.820 0.012 0.000 2.548 96 A HA 0.322 nan 4.320 nan 0.000 0.262 96 A C -1.077 176.518 177.584 0.018 0.000 1.271 96 A CA -0.656 51.391 52.037 0.017 0.000 0.839 96 A CB 1.585 20.600 19.000 0.024 0.000 1.381 96 A HN 0.211 8.219 8.150 0.012 0.149 0.468 97 L N -1.146 120.089 121.223 0.021 0.000 2.439 97 L HA 0.225 nan 4.340 nan 0.000 0.261 97 L C 0.379 177.264 176.870 0.025 0.000 1.153 97 L CA 0.038 54.889 54.840 0.020 0.000 0.808 97 L CB 0.670 42.740 42.059 0.019 0.000 1.126 97 L HN 0.212 8.456 8.230 0.022 0.000 0.460 98 G N -2.199 106.613 108.800 0.022 0.000 2.635 98 G HA2 0.167 nan 3.960 nan 0.000 0.194 98 G HA3 0.167 nan 3.960 nan 0.000 0.194 98 G C -1.221 173.689 174.900 0.015 0.000 1.198 98 G CA 0.281 45.395 45.100 0.023 0.000 0.972 98 G HN -0.130 8.170 8.290 0.017 0.000 0.520 99 T N -2.845 111.717 114.554 0.012 0.000 3.897 99 T HA -0.463 nan 4.350 nan 0.000 0.353 99 T C -0.561 174.140 174.700 0.001 0.000 0.758 99 T CA 1.158 63.261 62.100 0.005 0.000 1.883 99 T CB -1.843 67.029 68.868 0.006 0.000 1.849 99 T HN 0.508 8.757 8.240 0.015 0.000 0.791 100 S N 0.740 116.441 115.700 0.001 0.000 3.265 100 S HA 0.306 nan 4.470 nan 0.000 0.259 100 S C -0.685 173.909 174.600 -0.010 0.000 1.089 100 S CA 0.312 58.511 58.200 -0.002 0.000 0.811 100 S CB 0.211 63.414 63.200 0.005 0.000 0.858 100 S HN 0.070 8.355 8.310 0.005 0.028 0.452 101 P HA -0.086 nan 4.420 nan 0.000 0.208 101 P C -0.796 176.471 177.300 -0.054 0.000 1.200 101 P CA 0.503 63.593 63.100 -0.016 0.000 0.924 101 P CB -0.102 31.604 31.700 0.010 0.000 0.774 102 R N -1.143 119.320 120.500 -0.061 0.000 2.485 102 R HA -0.327 nan 4.340 nan 0.000 0.271 102 R C -0.962 175.224 176.300 -0.190 0.000 0.970 102 R CA 0.241 56.280 56.100 -0.103 0.000 0.849 102 R CB -0.858 29.398 30.300 -0.073 0.000 2.213 102 R HN 0.103 8.352 8.270 -0.036 0.000 0.527 103 M N 4.049 123.457 119.600 -0.320 0.000 2.129 103 M HA 0.159 nan 4.480 nan 0.000 0.348 103 M C -1.788 173.989 176.300 -0.872 0.000 1.116 103 M CA -0.522 54.401 55.300 -0.629 0.000 1.022 103 M CB 2.910 35.017 32.600 -0.820 0.000 1.599 103 M HN -0.205 7.922 8.290 -0.272 0.000 0.449 104 T N 8.829 123.036 114.554 -0.578 0.000 2.762 104 T HA 0.401 nan 4.350 nan 0.000 0.303 104 T C -0.995 173.551 174.700 -0.257 0.000 0.977 104 T CA -1.444 60.444 62.100 -0.353 0.000 0.961 104 T CB -0.522 68.247 68.868 -0.166 0.000 0.944 104 T HN 0.430 8.416 8.240 -0.423 0.000 0.481 105 F N 7.076 126.953 119.950 -0.123 0.000 2.458 105 F HA 0.504 nan 4.527 nan 0.000 0.336 105 F C -1.188 174.585 175.800 -0.046 0.000 1.114 105 F CA -2.814 55.146 58.000 -0.068 0.000 0.987 105 F CB 2.196 41.111 39.000 -0.142 0.000 1.130 105 F HN 0.488 8.834 8.300 0.077 0.000 0.458 106 I N -3.383 117.341 120.570 0.257 0.000 2.441 106 I HA 0.330 nan 4.170 nan 0.000 0.295 106 I C -0.942 175.250 176.117 0.124 0.000 0.994 106 I CA -1.904 59.537 61.300 0.235 0.000 1.144 106 I CB 2.747 40.842 38.000 0.158 0.000 1.314 106 I HN 0.194 8.571 8.210 0.278 0.000 0.445 107 K N 7.996 128.501 120.400 0.175 0.000 2.021 107 K HA -0.160 nan 4.320 nan 0.000 0.238 107 K C -1.416 175.127 176.600 -0.096 0.000 1.149 107 K CA -0.309 55.818 56.287 -0.268 0.000 1.105 107 K CB -1.228 30.953 32.500 -0.532 0.000 1.246 107 K HN 0.438 8.867 8.250 0.348 0.030 0.307 108 H N -1.407 117.544 119.070 -0.198 0.000 3.937 108 H HA -0.352 nan 4.556 nan 0.000 0.383 108 H C -1.134 174.329 175.328 0.224 0.000 1.064 108 H CA 0.356 56.489 56.048 0.142 0.000 1.227 108 H CB -1.821 27.980 29.762 0.065 0.000 1.358 108 H HN -0.104 7.656 8.280 -0.806 0.037 0.387 109 K N 0.000 120.711 120.400 0.518 0.000 2.780 109 K HA 0.000 nan 4.320 nan 0.000 0.191 109 K CA 0.000 56.458 56.287 0.285 0.000 0.838 109 K CB 0.000 nan 32.500 nan 0.000 1.064 109 K HN 0.000 8.944 8.250 1.156 0.000 0.543