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 3g7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.398 55.300 0.164 0.000 0.988 1 M CB 0.000 32.709 32.600 0.182 0.000 1.302 2 Q N 3.044 122.825 119.800 -0.032 0.000 2.300 2 Q HA 0.229 4.488 4.340 -0.135 0.000 0.280 2 Q C -0.726 175.152 176.000 -0.203 0.000 1.033 2 Q CA 1.189 56.833 55.803 -0.265 0.000 0.903 2 Q CB 0.173 28.637 28.738 -0.456 0.000 1.195 2 Q HN 0.758 nan 8.270 nan 0.000 0.386 3 F N 0.397 120.368 119.950 0.034 0.000 2.544 3 F HA -0.257 4.178 4.527 -0.154 0.000 0.389 3 F C 0.075 175.846 175.800 -0.049 0.000 0.588 3 F CA 0.660 58.654 58.000 -0.010 0.000 1.461 3 F CB -1.140 37.847 39.000 -0.021 0.000 1.995 3 F HN 0.493 nan 8.300 nan 0.000 0.282 4 K N 1.656 122.087 120.400 0.052 0.000 2.270 4 K HA 0.580 4.819 4.320 -0.135 0.000 0.276 4 K C 0.243 176.630 176.600 -0.355 0.000 1.023 4 K CA -0.326 55.839 56.287 -0.204 0.000 0.955 4 K CB 1.611 33.887 32.500 -0.373 0.000 0.975 4 K HN -0.030 nan 8.250 nan 0.000 0.471 5 V N 4.320 123.969 119.914 -0.442 0.000 2.439 5 V HA 0.288 4.327 4.120 -0.135 0.000 0.282 5 V C -0.554 175.150 176.094 -0.650 0.000 1.039 5 V CA -0.545 61.519 62.300 -0.394 0.000 0.913 5 V CB 0.061 31.709 31.823 -0.291 0.000 0.983 5 V HN 0.548 nan 8.190 nan 0.000 0.460 6 Y N 1.261 121.408 120.300 -0.255 0.000 2.633 6 Y HA 0.616 5.113 4.550 -0.089 0.000 0.339 6 Y C 0.814 176.325 175.900 -0.648 0.000 1.045 6 Y CA -0.998 56.881 58.100 -0.368 0.000 1.098 6 Y CB 1.794 40.106 38.460 -0.246 0.000 1.296 6 Y HN 0.663 nan 8.280 nan 0.000 0.494 7 T N -1.998 112.394 114.554 -0.270 0.000 2.899 7 T HA 0.290 4.559 4.350 -0.135 0.000 0.284 7 T C -1.291 173.247 174.700 -0.271 0.000 1.004 7 T CA -0.507 61.429 62.100 -0.273 0.000 1.043 7 T CB 0.940 69.747 68.868 -0.102 0.000 1.013 7 T HN 0.487 nan 8.240 nan 0.000 0.518 8 Y N 1.293 121.442 120.300 -0.252 0.000 2.369 8 Y HA 0.374 4.841 4.550 -0.138 0.000 0.337 8 Y C 0.224 176.151 175.900 0.046 0.000 0.961 8 Y CA -1.867 56.228 58.100 -0.008 0.000 1.186 8 Y CB 0.830 39.368 38.460 0.130 0.000 1.139 8 Y HN 0.690 nan 8.280 nan 0.000 0.494 9 K N 7.148 127.536 120.400 -0.021 0.000 2.751 9 K HA 0.276 4.515 4.320 -0.135 0.000 0.252 9 K C -0.412 176.025 176.600 -0.272 0.000 1.277 9 K CA -0.095 56.125 56.287 -0.112 0.000 1.226 9 K CB 0.021 32.507 32.500 -0.024 0.000 1.658 9 K HN 0.487 nan 8.250 nan 0.000 0.303 10 R N 0.930 121.140 120.500 -0.484 0.000 2.634 10 R HA 0.082 4.341 4.340 -0.135 0.000 0.263 10 R C -1.183 174.899 176.300 -0.363 0.000 1.060 10 R CA -0.775 55.022 56.100 -0.506 0.000 0.898 10 R CB 1.568 31.361 30.300 -0.845 0.000 1.253 10 R HN 0.391 nan 8.270 nan 0.000 0.461 11 E N 1.416 121.508 120.200 -0.179 0.000 2.328 11 E HA 0.188 4.457 4.350 -0.135 0.000 0.265 11 E C -0.843 175.735 176.600 -0.037 0.000 1.057 11 E CA 0.477 56.827 56.400 -0.083 0.000 0.916 11 E CB 0.528 30.201 29.700 -0.046 0.000 0.993 11 E HN 0.497 nan 8.360 nan 0.000 0.446 12 S N 2.506 118.217 115.700 0.018 0.000 2.595 12 S HA 0.233 4.622 4.470 -0.135 0.000 0.270 12 S C 0.334 174.980 174.600 0.078 0.000 1.145 12 S CA -0.476 57.790 58.200 0.110 0.000 0.825 12 S CB 0.701 64.114 63.200 0.355 0.000 1.107 12 S HN 0.661 nan 8.310 nan 0.000 0.461 13 R N 0.573 121.067 120.500 -0.011 0.000 2.115 13 R HA 0.087 4.346 4.340 -0.135 0.000 0.230 13 R C -0.274 175.970 176.300 -0.093 0.000 1.111 13 R CA 1.175 57.192 56.100 -0.139 0.000 0.976 13 R CB -0.580 29.514 30.300 -0.343 0.000 0.870 13 R HN 0.457 nan 8.270 nan 0.000 0.445 14 Y N 0.821 121.244 120.300 0.203 0.000 2.323 14 Y HA 0.381 4.850 4.550 -0.134 0.000 0.331 14 Y C 0.889 176.957 175.900 0.279 0.000 1.092 14 Y CA -1.277 56.951 58.100 0.214 0.000 1.150 14 Y CB 1.343 39.897 38.460 0.156 0.000 1.200 14 Y HN -0.118 nan 8.280 nan 0.000 0.472 15 R N 2.108 122.817 120.500 0.347 0.000 2.373 15 R HA 0.371 4.630 4.340 -0.135 0.000 0.221 15 R C -0.702 175.630 176.300 0.053 0.000 0.893 15 R CA 0.166 56.391 56.100 0.209 0.000 1.049 15 R CB 0.340 30.724 30.300 0.140 0.000 1.119 15 R HN 0.578 nan 8.270 nan 0.000 0.535 16 L N 0.711 121.916 121.223 -0.029 0.000 2.409 16 L HA 0.569 4.828 4.340 -0.135 0.000 0.262 16 L C -0.931 175.819 176.870 -0.200 0.000 0.992 16 L CA -1.255 53.417 54.840 -0.279 0.000 0.817 16 L CB 2.314 44.095 42.059 -0.464 0.000 1.350 16 L HN -0.083 nan 8.230 nan 0.000 0.411 17 F N 0.155 120.046 119.950 -0.099 0.000 2.645 17 F HA 0.797 5.249 4.527 -0.124 0.000 0.310 17 F C -1.198 174.565 175.800 -0.062 0.000 1.102 17 F CA -1.365 56.559 58.000 -0.127 0.000 0.952 17 F CB 1.788 40.684 39.000 -0.174 0.000 1.326 17 F HN 0.134 nan 8.300 nan 0.000 0.456 18 V N 1.907 121.978 119.914 0.262 0.000 2.398 18 V HA 0.317 4.356 4.120 -0.135 0.000 0.286 18 V C -0.747 175.457 176.094 0.183 0.000 1.026 18 V CA -0.325 62.085 62.300 0.183 0.000 0.868 18 V CB 1.205 33.070 31.823 0.070 0.000 0.982 18 V HN 0.878 nan 8.190 nan 0.000 0.443 19 D N 4.646 125.191 120.400 0.242 0.000 2.382 19 D HA 0.062 4.621 4.640 -0.135 0.000 0.259 19 D C 0.672 176.930 176.300 -0.070 0.000 1.224 19 D CA 0.623 54.691 54.000 0.114 0.000 0.894 19 D CB 1.613 42.557 40.800 0.240 0.000 1.127 19 D HN 0.657 nan 8.370 nan 0.000 0.487 20 V N 1.601 121.438 119.914 -0.128 0.000 3.253 20 V HA 0.268 4.307 4.120 -0.135 0.000 0.320 20 V C 0.355 176.314 176.094 -0.224 0.000 1.442 20 V CA -0.589 61.578 62.300 -0.221 0.000 1.097 20 V CB -0.349 31.418 31.823 -0.095 0.000 1.008 20 V HN 0.485 nan 8.190 nan 0.000 0.463 21 Q N 1.477 121.165 119.800 -0.186 0.000 2.243 21 Q HA 0.469 4.728 4.340 -0.135 0.000 0.252 21 Q C 0.428 176.333 176.000 -0.159 0.000 0.909 21 Q CA -0.066 55.651 55.803 -0.143 0.000 0.922 21 Q CB 1.498 30.172 28.738 -0.107 0.000 1.215 21 Q HN 0.621 nan 8.270 nan 0.000 0.427 22 S N 2.675 118.305 115.700 -0.117 0.000 2.558 22 S HA -0.076 4.313 4.470 -0.135 0.000 0.291 22 S C 0.319 174.876 174.600 -0.072 0.000 1.306 22 S CA -0.103 58.042 58.200 -0.090 0.000 1.056 22 S CB 0.345 63.515 63.200 -0.049 0.000 0.836 22 S HN 0.750 nan 8.310 nan 0.000 0.504 23 D N 2.836 123.203 120.400 -0.055 0.000 2.347 23 D HA -0.013 4.546 4.640 -0.135 0.000 0.215 23 D C 1.505 177.794 176.300 -0.019 0.000 0.976 23 D CA 1.033 55.015 54.000 -0.031 0.000 0.884 23 D CB -0.156 40.639 40.800 -0.008 0.000 0.915 23 D HN 0.777 nan 8.370 nan 0.000 0.526 24 I N -2.626 117.933 120.570 -0.019 0.000 3.427 24 I HA 0.058 4.147 4.170 -0.135 0.000 0.288 24 I C 0.189 176.294 176.117 -0.019 0.000 1.249 24 I CA 0.094 61.386 61.300 -0.013 0.000 1.421 24 I CB 0.322 38.317 38.000 -0.007 0.000 1.086 24 I HN -0.306 nan 8.210 nan 0.000 0.448 25 I N 3.543 124.096 120.570 -0.028 0.000 2.294 25 I HA 0.218 4.307 4.170 -0.135 0.000 0.295 25 I C -0.560 175.536 176.117 -0.035 0.000 1.098 25 I CA 0.086 61.367 61.300 -0.032 0.000 1.277 25 I CB -0.269 37.708 38.000 -0.039 0.000 1.434 25 I HN 0.166 nan 8.210 nan 0.000 0.498 26 D N 5.658 126.041 120.400 -0.029 0.000 2.443 26 D HA 0.165 4.724 4.640 -0.135 0.000 0.221 26 D C 0.056 176.338 176.300 -0.030 0.000 1.097 26 D CA -0.236 53.747 54.000 -0.029 0.000 0.865 26 D CB 0.850 41.637 40.800 -0.022 0.000 1.034 26 D HN 0.474 nan 8.370 nan 0.000 0.511 27 T N 1.925 116.458 114.554 -0.036 0.000 3.005 27 T HA 0.429 4.698 4.350 -0.135 0.000 0.323 27 T C -2.362 172.317 174.700 -0.035 0.000 1.131 27 T CA -2.084 59.995 62.100 -0.035 0.000 0.977 27 T CB 0.788 69.631 68.868 -0.042 0.000 1.055 27 T HN 0.110 nan 8.240 nan 0.000 0.562 28 P HA 0.159 nan 4.420 nan 0.000 0.251 28 P C 1.259 178.543 177.300 -0.028 0.000 1.154 28 P CA 1.371 64.455 63.100 -0.026 0.000 0.805 28 P CB -0.306 31.382 31.700 -0.020 0.000 0.759 29 G N 2.846 111.626 108.800 -0.033 0.000 2.213 29 G HA2 -0.205 3.674 3.960 -0.135 0.000 0.226 29 G HA3 -0.205 3.674 3.960 -0.135 0.000 0.226 29 G C 0.129 175.003 174.900 -0.043 0.000 0.992 29 G CA -0.512 44.568 45.100 -0.033 0.000 0.632 29 G HN 0.567 nan 8.290 nan 0.000 0.511 30 R N -0.232 120.236 120.500 -0.053 0.000 2.744 30 R HA 0.782 5.041 4.340 -0.135 0.000 0.279 30 R C -0.791 175.456 176.300 -0.088 0.000 0.977 30 R CA -1.011 55.046 56.100 -0.070 0.000 0.906 30 R CB 1.638 31.901 30.300 -0.061 0.000 1.197 30 R HN 0.088 nan 8.270 nan 0.000 0.463 31 R N 1.665 122.091 120.500 -0.124 0.000 2.673 31 R HA 0.347 4.606 4.340 -0.135 0.000 0.281 31 R C -0.820 175.373 176.300 -0.177 0.000 0.991 31 R CA -1.290 54.728 56.100 -0.137 0.000 0.896 31 R CB 1.986 32.201 30.300 -0.142 0.000 1.201 31 R HN 0.483 nan 8.270 nan 0.000 0.457 32 M N 3.084 122.596 119.600 -0.148 0.000 2.185 32 M HA 0.308 4.707 4.480 -0.135 0.000 0.357 32 M C -0.666 175.523 176.300 -0.185 0.000 1.260 32 M CA -0.359 54.849 55.300 -0.154 0.000 1.124 32 M CB 0.813 33.353 32.600 -0.100 0.000 1.600 32 M HN 0.419 nan 8.290 nan 0.000 0.467 33 V N 3.730 123.497 119.914 -0.245 0.000 3.049 33 V HA 0.682 4.721 4.120 -0.135 0.000 0.309 33 V C -0.963 175.013 176.094 -0.198 0.000 1.148 33 V CA -0.947 61.199 62.300 -0.256 0.000 0.990 33 V CB 1.921 33.387 31.823 -0.595 0.000 1.039 33 V HN 0.849 nan 8.190 nan 0.000 0.430 34 I N 4.018 124.527 120.570 -0.102 0.000 2.354 34 I HA 0.523 4.612 4.170 -0.135 0.000 0.292 34 I C -2.378 173.685 176.117 -0.090 0.000 0.989 34 I CA -2.164 59.076 61.300 -0.101 0.000 1.188 34 I CB 2.540 40.508 38.000 -0.052 0.000 1.342 34 I HN 0.514 nan 8.210 nan 0.000 0.457 35 P HA 0.254 nan 4.420 nan 0.000 0.274 35 P C -0.981 176.167 177.300 -0.253 0.000 1.231 35 P CA -0.221 62.646 63.100 -0.389 0.000 0.790 35 P CB 0.645 31.660 31.700 -1.143 0.000 0.951 36 L N 1.031 122.182 121.223 -0.120 0.000 2.331 36 L HA 0.788 5.047 4.340 -0.135 0.000 0.275 36 L C 0.203 177.286 176.870 0.355 0.000 1.022 36 L CA -0.885 54.009 54.840 0.090 0.000 0.812 36 L CB 1.732 43.780 42.059 -0.017 0.000 1.257 36 L HN 0.358 nan 8.230 nan 0.000 0.435 37 A N 1.283 124.371 122.820 0.446 0.000 2.414 37 A HA 0.537 4.776 4.320 -0.135 0.000 0.306 37 A C -0.375 177.415 177.584 0.344 0.000 1.054 37 A CA -0.493 51.823 52.037 0.464 0.000 0.724 37 A CB 1.764 20.969 19.000 0.342 0.000 1.267 37 A HN 0.555 nan 8.150 nan 0.000 0.418 38 S N 1.092 116.844 115.700 0.086 0.000 2.629 38 S HA 0.224 4.613 4.470 -0.135 0.000 0.302 38 S C 1.626 176.079 174.600 -0.245 0.000 1.244 38 S CA 0.286 58.221 58.200 -0.442 0.000 1.098 38 S CB 0.074 63.017 63.200 -0.430 0.000 0.858 38 S HN 1.586 nan 8.310 nan 0.000 0.502 39 A N 5.016 127.658 122.820 -0.298 0.000 2.032 39 A HA -0.171 4.068 4.320 -0.135 0.000 0.221 39 A C 2.279 179.778 177.584 -0.141 0.000 1.165 39 A CA 1.873 53.812 52.037 -0.163 0.000 0.645 39 A CB -0.650 18.243 19.000 -0.180 0.000 0.807 39 A HN 1.021 nan 8.150 nan 0.000 0.453 40 R N -0.311 120.079 120.500 -0.184 0.000 2.152 40 R HA 0.093 4.352 4.340 -0.135 0.000 0.232 40 R C 1.840 178.082 176.300 -0.096 0.000 1.117 40 R CA 1.364 57.385 56.100 -0.132 0.000 0.981 40 R CB -1.783 28.429 30.300 -0.148 0.000 0.870 40 R HN 0.610 nan 8.270 nan 0.000 0.451 41 L N -0.174 120.993 121.223 -0.093 0.000 2.291 41 L HA 0.228 4.487 4.340 -0.135 0.000 0.214 41 L C 0.392 177.227 176.870 -0.059 0.000 1.120 41 L CA 0.708 55.508 54.840 -0.066 0.000 0.799 41 L CB -0.373 41.657 42.059 -0.048 0.000 0.925 41 L HN 0.177 nan 8.230 nan 0.000 0.446 42 L N -1.361 119.825 121.223 -0.063 0.000 2.334 42 L HA 0.321 4.580 4.340 -0.135 0.000 0.276 42 L C 0.564 177.402 176.870 -0.054 0.000 1.014 42 L CA -0.195 54.605 54.840 -0.065 0.000 0.815 42 L CB 1.674 43.683 42.059 -0.083 0.000 1.268 42 L HN -0.081 nan 8.230 nan 0.000 0.428 43 S N -0.691 114.980 115.700 -0.048 0.000 2.641 43 S HA 0.176 4.565 4.470 -0.135 0.000 0.261 43 S C 0.412 174.997 174.600 -0.026 0.000 1.257 43 S CA -0.028 58.151 58.200 -0.034 0.000 0.983 43 S CB 0.674 63.857 63.200 -0.028 0.000 0.990 43 S HN 0.731 nan 8.310 nan 0.000 0.572 44 D N -1.174 119.218 120.400 -0.013 0.000 2.328 44 D HA 0.129 4.688 4.640 -0.135 0.000 0.221 44 D C 1.005 177.309 176.300 0.006 0.000 1.072 44 D CA -0.038 53.962 54.000 0.000 0.000 0.850 44 D CB -0.204 40.600 40.800 0.006 0.000 0.922 44 D HN 0.580 nan 8.370 nan 0.000 0.516 45 K N 0.085 120.484 120.400 -0.002 0.000 2.360 45 K HA 0.013 4.252 4.320 -0.135 0.000 0.201 45 K C 0.040 176.646 176.600 0.010 0.000 1.046 45 K CA 0.435 56.723 56.287 0.002 0.000 0.945 45 K CB 0.253 32.749 32.500 -0.006 0.000 0.750 45 K HN 0.124 nan 8.250 nan 0.000 0.464 46 V N 2.109 122.025 119.914 0.004 0.000 2.408 46 V HA 0.006 4.045 4.120 -0.135 0.000 0.267 46 V C 0.344 176.490 176.094 0.087 0.000 1.047 46 V CA -0.624 61.686 62.300 0.016 0.000 0.937 46 V CB 1.183 32.961 31.823 -0.075 0.000 0.999 46 V HN 0.154 nan 8.190 nan 0.000 0.472 47 S N 5.150 120.935 115.700 0.140 0.000 2.784 47 S HA -0.044 4.345 4.470 -0.135 0.000 0.322 47 S C 1.401 176.100 174.600 0.164 0.000 1.234 47 S CA 0.224 58.507 58.200 0.138 0.000 1.064 47 S CB 0.019 63.297 63.200 0.130 0.000 0.787 47 S HN 0.728 nan 8.310 nan 0.000 0.506 48 R N 3.189 123.748 120.500 0.098 0.000 2.153 48 R HA -0.032 4.227 4.340 -0.135 0.000 0.218 48 R C 2.089 178.420 176.300 0.051 0.000 1.072 48 R CA 1.467 57.619 56.100 0.086 0.000 0.990 48 R CB -0.041 30.297 30.300 0.063 0.000 0.889 48 R HN 0.776 nan 8.270 nan 0.000 0.452 49 E N 0.489 120.707 120.200 0.029 0.000 2.085 49 E HA -0.229 4.040 4.350 -0.135 0.000 0.194 49 E C 1.725 178.288 176.600 -0.061 0.000 0.994 49 E CA 1.091 57.488 56.400 -0.005 0.000 0.801 49 E CB -0.049 29.648 29.700 -0.006 0.000 0.743 49 E HN 0.116 nan 8.360 nan 0.000 0.453 50 L N -0.569 120.590 121.223 -0.107 0.000 2.202 50 L HA 0.001 4.260 4.340 -0.135 0.000 0.205 50 L C 0.166 176.715 176.870 -0.535 0.000 1.083 50 L CA 1.286 55.913 54.840 -0.355 0.000 0.790 50 L CB 0.322 42.107 42.059 -0.456 0.000 0.942 50 L HN 0.013 nan 8.230 nan 0.000 0.452 51 Y N 0.345 120.641 120.300 -0.007 0.000 2.837 51 Y HA 0.439 4.904 4.550 -0.142 0.000 0.356 51 Y C -2.224 173.684 175.900 0.013 0.000 1.035 51 Y CA -3.315 54.785 58.100 0.001 0.000 1.165 51 Y CB -0.124 38.339 38.460 0.005 0.000 1.147 51 Y HN 0.045 nan 8.280 nan 0.000 0.628 52 P HA -0.050 nan 4.420 nan 0.000 0.262 52 P C -0.244 177.111 177.300 0.092 0.000 1.182 52 P CA 0.260 63.405 63.100 0.074 0.000 0.761 52 P CB 0.856 32.581 31.700 0.040 0.000 0.795 53 V N 5.272 125.233 119.914 0.078 0.000 2.408 53 V HA 0.194 4.233 4.120 -0.135 0.000 0.267 53 V C 0.720 176.857 176.094 0.072 0.000 1.047 53 V CA -0.164 62.172 62.300 0.060 0.000 0.937 53 V CB 0.751 32.594 31.823 0.033 0.000 0.999 53 V HN 0.363 nan 8.190 nan 0.000 0.472 54 V N 2.355 122.316 119.914 0.078 0.000 2.881 54 V HA 0.693 4.732 4.120 -0.135 0.000 0.316 54 V C -0.657 175.505 176.094 0.113 0.000 1.070 54 V CA -0.854 61.517 62.300 0.118 0.000 0.976 54 V CB 1.856 33.732 31.823 0.088 0.000 1.038 54 V HN 0.803 nan 8.190 nan 0.000 0.446 55 H N 1.763 120.953 119.070 0.200 0.000 2.492 55 H HA 0.737 5.202 4.556 -0.152 0.000 0.345 55 H C -0.702 174.755 175.328 0.214 0.000 1.136 55 H CA -0.400 55.788 56.048 0.233 0.000 1.202 55 H CB 1.846 31.703 29.762 0.158 0.000 1.524 55 H HN 0.713 nan 8.280 nan 0.000 0.506 56 I N 3.366 124.159 120.570 0.371 0.000 2.382 56 I HA 0.326 4.415 4.170 -0.135 0.000 0.285 56 I C 1.093 177.354 176.117 0.239 0.000 1.007 56 I CA -0.173 61.258 61.300 0.219 0.000 1.142 56 I CB 1.098 39.143 38.000 0.075 0.000 1.289 56 I HN 0.940 nan 8.210 nan 0.000 0.453 57 G N 5.746 114.643 108.800 0.162 0.000 2.651 57 G HA2 -0.310 3.569 3.960 -0.135 0.000 0.315 57 G HA3 -0.310 3.569 3.960 -0.135 0.000 0.315 57 G C 0.502 175.504 174.900 0.169 0.000 1.258 57 G CA 0.579 45.756 45.100 0.128 0.000 1.002 57 G HN 0.623 nan 8.290 nan 0.000 0.551 58 D N 2.058 122.552 120.400 0.157 0.000 2.339 58 D HA 0.229 4.788 4.640 -0.135 0.000 0.217 58 D C 0.687 177.142 176.300 0.260 0.000 1.050 58 D CA 0.660 54.758 54.000 0.164 0.000 0.856 58 D CB 0.326 41.176 40.800 0.084 0.000 0.922 58 D HN 0.489 nan 8.370 nan 0.000 0.518 59 E N 0.366 120.733 120.200 0.278 0.000 2.216 59 E HA 0.277 4.546 4.350 -0.135 0.000 0.279 59 E C -0.203 176.421 176.600 0.040 0.000 0.997 59 E CA -0.482 56.008 56.400 0.150 0.000 0.817 59 E CB 1.407 31.205 29.700 0.163 0.000 1.096 59 E HN -0.112 nan 8.360 nan 0.000 0.393 60 S N 1.471 116.963 115.700 -0.346 0.000 2.489 60 S HA 0.677 5.066 4.470 -0.135 0.000 0.291 60 S C -1.023 173.214 174.600 -0.606 0.000 1.151 60 S CA -0.956 56.895 58.200 -0.582 0.000 1.082 60 S CB 0.570 63.423 63.200 -0.579 0.000 1.019 60 S HN 0.418 nan 8.310 nan 0.000 0.492 61 W N 0.700 121.887 121.300 -0.188 0.000 2.950 61 W HA 0.574 5.245 4.660 0.018 0.000 0.340 61 W C 0.113 176.604 176.519 -0.047 0.000 1.139 61 W CA -0.928 56.372 57.345 -0.075 0.000 1.188 61 W CB 1.372 30.810 29.460 -0.037 0.000 1.426 61 W HN 0.380 nan 8.180 nan 0.000 0.531 62 R N 2.324 122.954 120.500 0.217 0.000 2.346 62 R HA 0.458 4.717 4.340 -0.135 0.000 0.311 62 R C -0.467 175.948 176.300 0.191 0.000 0.983 62 R CA -0.850 55.347 56.100 0.162 0.000 0.880 62 R CB 1.330 31.690 30.300 0.101 0.000 1.100 62 R HN 0.542 nan 8.270 nan 0.000 0.453 63 M N 4.289 123.991 119.600 0.169 0.000 2.193 63 M HA 0.200 4.599 4.480 -0.135 0.000 0.342 63 M C 0.229 176.663 176.300 0.224 0.000 1.413 63 M CA -0.032 55.349 55.300 0.137 0.000 1.191 63 M CB 0.658 33.308 32.600 0.083 0.000 1.633 63 M HN 0.097 nan 8.290 nan 0.000 0.458 64 M N 3.042 122.743 119.600 0.168 0.000 3.596 64 M HA 0.092 4.491 4.480 -0.135 0.000 0.212 64 M C 1.111 177.490 176.300 0.132 0.000 1.519 64 M CA 0.289 55.739 55.300 0.250 0.000 1.670 64 M CB -1.626 31.039 32.600 0.107 0.000 1.113 64 M HN 0.601 nan 8.290 nan 0.000 0.565 65 T N 0.280 114.873 114.554 0.065 0.000 2.699 65 T HA -0.168 4.101 4.350 -0.135 0.000 0.268 65 T C 1.879 176.510 174.700 -0.115 0.000 1.036 65 T CA 2.441 64.476 62.100 -0.109 0.000 1.147 65 T CB -0.295 68.410 68.868 -0.272 0.000 0.862 65 T HN 0.711 nan 8.240 nan 0.000 0.446 66 T N -0.032 114.491 114.554 -0.050 0.000 2.915 66 T HA -0.078 4.191 4.350 -0.135 0.000 0.269 66 T C 1.450 176.143 174.700 -0.012 0.000 1.071 66 T CA 1.124 63.197 62.100 -0.046 0.000 1.132 66 T CB -0.273 68.635 68.868 0.067 0.000 0.878 66 T HN 0.147 nan 8.240 nan 0.000 0.479 67 D N 1.748 122.169 120.400 0.034 0.000 2.434 67 D HA 0.190 4.749 4.640 -0.135 0.000 0.232 67 D C 0.750 177.009 176.300 -0.069 0.000 1.166 67 D CA -0.400 53.607 54.000 0.012 0.000 0.830 67 D CB -0.578 40.271 40.800 0.081 0.000 0.960 67 D HN 0.688 nan 8.370 nan 0.000 0.497 68 M N -0.497 119.052 119.600 -0.086 0.000 2.207 68 M HA 0.467 4.866 4.480 -0.135 0.000 0.311 68 M C -0.369 175.868 176.300 -0.106 0.000 1.127 68 M CA -0.069 55.163 55.300 -0.114 0.000 1.181 68 M CB 1.127 33.670 32.600 -0.094 0.000 1.409 68 M HN -0.083 nan 8.290 nan 0.000 0.461 69 A N 1.236 123.971 122.820 -0.142 0.000 2.590 69 A HA 0.558 4.797 4.320 -0.135 0.000 0.294 69 A C -0.710 176.765 177.584 -0.182 0.000 1.046 69 A CA -0.475 51.483 52.037 -0.132 0.000 0.684 69 A CB 0.749 19.677 19.000 -0.119 0.000 1.279 69 A HN 1.089 nan 8.150 nan 0.000 0.415 70 S N 0.311 115.928 115.700 -0.139 0.000 2.565 70 S HA 0.713 5.102 4.470 -0.135 0.000 0.274 70 S C 0.264 174.766 174.600 -0.164 0.000 1.309 70 S CA 0.112 58.218 58.200 -0.157 0.000 1.043 70 S CB 0.927 64.066 63.200 -0.102 0.000 0.939 70 S HN 2.114 nan 8.310 nan 0.000 0.504 71 V N -1.829 117.962 119.914 -0.205 0.000 3.001 71 V HA 0.775 4.814 4.120 -0.135 0.000 0.314 71 V C -3.159 172.879 176.094 -0.093 0.000 1.099 71 V CA -3.127 59.081 62.300 -0.153 0.000 0.989 71 V CB 1.079 32.749 31.823 -0.256 0.000 1.040 71 V HN 0.688 nan 8.190 nan 0.000 0.434 72 P HA 0.225 nan 4.420 nan 0.000 0.271 72 P C 1.148 178.444 177.300 -0.006 0.000 1.216 72 P CA 0.030 63.123 63.100 -0.012 0.000 0.776 72 P CB 1.003 32.712 31.700 0.015 0.000 0.881 73 V N 0.790 120.691 119.914 -0.023 0.000 2.794 73 V HA -0.242 3.797 4.120 -0.135 0.000 0.260 73 V C 1.611 177.707 176.094 0.004 0.000 1.103 73 V CA 2.264 64.549 62.300 -0.025 0.000 1.125 73 V CB -2.011 29.792 31.823 -0.034 0.000 0.702 73 V HN 0.603 nan 8.190 nan 0.000 0.494 74 S N 1.093 116.804 115.700 0.018 0.000 2.496 74 S HA 0.030 4.419 4.470 -0.135 0.000 0.224 74 S C 1.604 176.233 174.600 0.049 0.000 0.996 74 S CA 0.816 59.030 58.200 0.024 0.000 0.927 74 S CB 0.108 63.317 63.200 0.015 0.000 0.774 74 S HN 1.083 nan 8.310 nan 0.000 0.524 75 V N -1.272 118.700 119.914 0.097 0.000 3.542 75 V HA 0.511 4.550 4.120 -0.135 0.000 0.296 75 V C 0.218 176.473 176.094 0.268 0.000 1.364 75 V CA -0.508 61.887 62.300 0.158 0.000 1.118 75 V CB -0.900 31.064 31.823 0.234 0.000 0.972 75 V HN 0.427 nan 8.190 nan 0.000 0.430 76 I N 2.257 122.949 120.570 0.202 0.000 2.312 76 I HA 0.643 4.732 4.170 -0.135 0.000 0.291 76 I C 1.211 177.370 176.117 0.070 0.000 1.031 76 I CA 0.120 61.550 61.300 0.215 0.000 1.293 76 I CB 0.915 38.960 38.000 0.073 0.000 1.403 76 I HN 0.253 nan 8.210 nan 0.000 0.484 77 G N 5.557 114.392 108.800 0.058 0.000 2.882 77 G HA2 0.257 4.136 3.960 -0.135 0.000 0.164 77 G HA3 0.257 4.136 3.960 -0.135 0.000 0.164 77 G C -0.083 174.871 174.900 0.090 0.000 1.429 77 G CA -0.390 44.734 45.100 0.041 0.000 1.059 77 G HN 0.480 nan 8.290 nan 0.000 0.581 78 E N 1.033 121.275 120.200 0.071 0.000 2.373 78 E HA 0.079 4.348 4.350 -0.135 0.000 0.267 78 E C 0.082 176.754 176.600 0.121 0.000 1.032 78 E CA -0.031 56.423 56.400 0.090 0.000 0.889 78 E CB 1.430 31.149 29.700 0.032 0.000 0.984 78 E HN 0.527 nan 8.360 nan 0.000 0.425 79 E N 1.924 122.209 120.200 0.141 0.000 2.344 79 E HA 0.060 4.329 4.350 -0.135 0.000 0.270 79 E C 0.544 177.074 176.600 -0.117 0.000 1.021 79 E CA -0.159 56.187 56.400 -0.090 0.000 0.887 79 E CB 0.735 30.372 29.700 -0.106 0.000 0.997 79 E HN 0.327 nan 8.360 nan 0.000 0.429 80 V N 1.135 120.933 119.914 -0.193 0.000 3.556 80 V HA 0.642 4.681 4.120 -0.135 0.000 0.287 80 V C 0.150 176.165 176.094 -0.132 0.000 1.422 80 V CA 0.570 62.787 62.300 -0.137 0.000 1.038 80 V CB -0.013 31.721 31.823 -0.149 0.000 0.850 80 V HN 0.649 nan 8.190 nan 0.000 0.437 81 A N -0.047 122.669 122.820 -0.174 0.000 2.540 81 A HA 0.711 4.950 4.320 -0.135 0.000 0.291 81 A C -2.247 175.267 177.584 -0.116 0.000 1.083 81 A CA 0.012 51.982 52.037 -0.111 0.000 0.650 81 A CB 1.437 20.382 19.000 -0.092 0.000 1.292 81 A HN 0.256 nan 8.150 nan 0.000 0.435 82 D N 0.146 120.530 120.400 -0.027 0.000 2.863 82 D HA 0.576 5.135 4.640 -0.135 0.000 0.245 82 D C -0.744 175.599 176.300 0.072 0.000 1.211 82 D CA -0.239 53.769 54.000 0.013 0.000 0.888 82 D CB 1.466 42.288 40.800 0.036 0.000 1.483 82 D HN 0.362 nan 8.370 nan 0.000 0.533 83 L N 2.895 124.135 121.223 0.029 0.000 3.066 83 L HA 0.110 4.369 4.340 -0.135 0.000 0.265 83 L C 1.902 178.609 176.870 -0.271 0.000 1.232 83 L CA -0.158 54.594 54.840 -0.146 0.000 1.031 83 L CB 0.309 42.293 42.059 -0.126 0.000 1.379 83 L HN 0.353 nan 8.230 nan 0.000 0.563 84 S N -0.729 114.910 115.700 -0.102 0.000 2.440 84 S HA -0.241 4.148 4.470 -0.135 0.000 0.240 84 S C 1.778 176.195 174.600 -0.305 0.000 1.014 84 S CA 1.389 59.429 58.200 -0.266 0.000 0.980 84 S CB -0.630 62.554 63.200 -0.026 0.000 0.775 84 S HN 0.688 nan 8.310 nan 0.000 0.499 85 H N 0.151 119.122 119.070 -0.166 0.000 2.547 85 H HA 0.297 4.755 4.556 -0.164 0.000 0.266 85 H C 0.701 175.950 175.328 -0.132 0.000 0.988 85 H CA 0.030 56.003 56.048 -0.126 0.000 1.147 85 H CB -0.163 29.560 29.762 -0.064 0.000 1.365 85 H HN 0.277 nan 8.280 nan 0.000 0.589 86 R N 1.100 121.288 120.500 -0.520 0.000 2.629 86 R HA 0.082 4.341 4.340 -0.135 0.000 0.386 86 R C 1.321 177.416 176.300 -0.341 0.000 1.071 86 R CA -0.058 55.825 56.100 -0.360 0.000 1.104 86 R CB 0.298 30.384 30.300 -0.357 0.000 1.370 86 R HN 0.508 nan 8.270 nan 0.000 0.574 87 E N 1.109 121.002 120.200 -0.512 0.000 2.160 87 E HA -0.238 4.031 4.350 -0.135 0.000 0.195 87 E C 1.294 177.778 176.600 -0.192 0.000 0.991 87 E CA 1.440 57.474 56.400 -0.611 0.000 0.810 87 E CB 0.212 29.474 29.700 -0.730 0.000 0.742 87 E HN 0.159 nan 8.360 nan 0.000 0.466 88 N N 0.670 119.291 118.700 -0.132 0.000 2.080 88 N HA -0.147 4.512 4.740 -0.135 0.000 0.189 88 N C 1.387 176.886 175.510 -0.019 0.000 1.036 88 N CA 1.832 54.854 53.050 -0.047 0.000 0.846 88 N CB -0.125 38.342 38.487 -0.034 0.000 1.015 88 N HN 0.109 nan 8.380 nan 0.000 0.423 89 D N 0.070 120.451 120.400 -0.031 0.000 2.097 89 D HA -0.088 4.471 4.640 -0.135 0.000 0.195 89 D C 1.998 178.299 176.300 0.001 0.000 0.989 89 D CA 0.786 54.779 54.000 -0.012 0.000 0.827 89 D CB -0.269 40.522 40.800 -0.015 0.000 0.966 89 D HN 0.375 nan 8.370 nan 0.000 0.456 90 I N 0.620 121.193 120.570 0.006 0.000 2.179 90 I HA -0.250 3.839 4.170 -0.135 0.000 0.242 90 I C 2.432 178.603 176.117 0.091 0.000 1.088 90 I CA 1.062 62.401 61.300 0.065 0.000 1.357 90 I CB -0.138 37.957 38.000 0.158 0.000 1.051 90 I HN -0.031 nan 8.210 nan 0.000 0.409 91 K N 0.871 121.332 120.400 0.103 0.000 2.057 91 K HA -0.176 4.063 4.320 -0.135 0.000 0.206 91 K C 1.873 178.522 176.600 0.083 0.000 1.050 91 K CA 1.441 57.798 56.287 0.117 0.000 0.935 91 K CB -0.006 32.567 32.500 0.123 0.000 0.715 91 K HN 0.243 nan 8.250 nan 0.000 0.439 92 N N 0.831 119.562 118.700 0.052 0.000 2.223 92 N HA -0.128 4.531 4.740 -0.135 0.000 0.185 92 N C 1.541 177.057 175.510 0.010 0.000 1.016 92 N CA 1.229 54.303 53.050 0.040 0.000 0.863 92 N CB -0.261 38.241 38.487 0.025 0.000 0.983 92 N HN 0.286 nan 8.380 nan 0.000 0.429 93 A N 1.005 123.817 122.820 -0.014 0.000 1.897 93 A HA 0.010 4.249 4.320 -0.135 0.000 0.215 93 A C 2.293 179.816 177.584 -0.103 0.000 1.181 93 A CA 0.695 52.685 52.037 -0.079 0.000 0.620 93 A CB -0.515 18.431 19.000 -0.089 0.000 0.821 93 A HN 0.179 nan 8.150 nan 0.000 0.443 94 I N 0.070 120.619 120.570 -0.035 0.000 2.226 94 I HA -0.235 3.854 4.170 -0.135 0.000 0.245 94 I C 1.953 178.080 176.117 0.017 0.000 1.100 94 I CA 1.151 62.446 61.300 -0.007 0.000 1.374 94 I CB -0.411 37.638 38.000 0.082 0.000 1.057 94 I HN 0.296 nan 8.210 nan 0.000 0.413 95 N N 0.670 119.407 118.700 0.063 0.000 2.270 95 N HA -0.126 4.533 4.740 -0.135 0.000 0.181 95 N C 1.747 177.261 175.510 0.007 0.000 1.016 95 N CA 0.828 53.948 53.050 0.117 0.000 0.870 95 N CB -0.361 38.278 38.487 0.253 0.000 0.979 95 N HN 0.177 nan 8.380 nan 0.000 0.431 96 L N 1.120 122.324 121.223 -0.031 0.000 2.079 96 L HA -0.014 4.245 4.340 -0.135 0.000 0.210 96 L C 2.090 178.857 176.870 -0.172 0.000 1.081 96 L CA 1.459 56.258 54.840 -0.068 0.000 0.752 96 L CB -0.674 41.334 42.059 -0.085 0.000 0.896 96 L HN 0.194 nan 8.230 nan 0.000 0.433 97 M N -2.379 117.044 119.600 -0.295 0.000 2.175 97 M HA -0.188 4.211 4.480 -0.135 0.000 0.264 97 M C 1.673 177.579 176.300 -0.656 0.000 1.063 97 M CA 1.798 56.807 55.300 -0.485 0.000 1.119 97 M CB -0.084 32.133 32.600 -0.638 0.000 1.377 97 M HN 0.218 nan 8.290 nan 0.000 0.415 98 F N -1.649 117.930 119.950 -0.619 0.000 2.374 98 F HA 0.088 4.533 4.527 -0.137 0.000 0.291 98 F C 0.849 176.147 175.800 -0.835 0.000 1.084 98 F CA 0.951 58.303 58.000 -1.079 0.000 1.413 98 F CB -0.112 37.691 39.000 -1.996 0.000 1.099 98 F HN 0.206 nan 8.300 nan 0.000 0.534 99 W N 0.035 121.427 121.300 0.153 0.000 2.846 99 W HA 0.538 5.118 4.660 -0.134 0.000 0.391 99 W C 1.164 177.708 176.519 0.043 0.000 1.011 99 W CA -0.051 57.347 57.345 0.088 0.000 1.832 99 W CB -0.389 29.117 29.460 0.078 0.000 1.151 99 W HN 0.188 nan 8.180 nan 0.000 0.582 100 G N 2.626 111.499 108.800 0.121 0.000 2.598 100 G HA2 -0.343 3.536 3.960 -0.135 0.000 0.269 100 G HA3 -0.343 3.536 3.960 -0.135 0.000 0.269 100 G C 0.090 175.042 174.900 0.087 0.000 1.289 100 G CA 0.252 45.395 45.100 0.072 0.000 0.926 100 G HN 0.475 nan 8.290 nan 0.000 0.567 101 I N 0.000 120.608 120.570 0.063 0.000 2.984 101 I HA 0.000 4.089 4.170 -0.135 0.000 0.288 101 I CA 0.000 61.334 61.300 0.057 0.000 1.566 101 I CB 0.000 38.022 38.000 0.036 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494