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 1v9y_1_A DATA FIRST_RESID 20 DATA SEQUENCE GIFFPALEQN MMGAVLINEN DEVMFFNPAA EKLWGYKREE VIGNNIDMLI DATA SEQUENCE PRDLRPAHPE YIRHNREXXX XXXXXXXREL QLEKKDGSKI WTRFALSKVS DATA SEQUENCE AEGKVYYLAL VRD 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 20 G C 0.000 174.918 174.900 0.031 0.000 0.946 20 G CA 0.000 45.141 45.100 0.069 0.000 0.502 21 I N -0.099 120.406 120.570 -0.110 0.000 3.941 21 I HA 0.305 4.486 4.170 0.018 0.000 0.321 21 I C 1.603 177.572 176.117 -0.246 0.000 1.284 21 I CA -0.062 61.116 61.300 -0.204 0.000 1.226 21 I CB 0.105 37.917 38.000 -0.313 0.000 1.045 21 I HN 0.144 nan 8.210 nan 0.000 0.420 22 F N 0.432 120.389 119.950 0.013 0.000 2.146 22 F HA -0.247 4.284 4.527 0.007 0.000 0.298 22 F C 2.235 178.023 175.800 -0.019 0.000 1.096 22 F CA 1.745 59.737 58.000 -0.013 0.000 1.275 22 F CB -0.709 38.278 39.000 -0.020 0.000 1.008 22 F HN 0.095 nan 8.300 nan 0.000 0.480 23 F N 2.041 122.023 119.950 0.052 0.000 2.075 23 F HA -0.045 4.491 4.527 0.016 0.000 0.297 23 F C -0.853 174.935 175.800 -0.020 0.000 1.113 23 F CA 1.006 58.974 58.000 -0.053 0.000 1.218 23 F CB -1.932 37.031 39.000 -0.061 0.000 0.984 23 F HN -0.164 nan 8.300 nan 0.000 0.472 24 P HA -0.174 nan 4.420 nan 0.000 0.216 24 P C 1.530 178.690 177.300 -0.233 0.000 1.150 24 P CA 2.410 65.340 63.100 -0.284 0.000 0.837 24 P CB -0.426 31.230 31.700 -0.073 0.000 0.786 25 A N -1.148 121.578 122.820 -0.156 0.000 1.969 25 A HA -0.123 4.208 4.320 0.018 0.000 0.218 25 A C 2.168 179.701 177.584 -0.085 0.000 1.169 25 A CA 1.315 53.288 52.037 -0.107 0.000 0.635 25 A CB -1.440 17.507 19.000 -0.087 0.000 0.810 25 A HN 0.149 nan 8.150 nan 0.000 0.445 26 L N -1.506 119.650 121.223 -0.111 0.000 2.168 26 L HA -0.036 4.315 4.340 0.018 0.000 0.203 26 L C 2.541 179.425 176.870 0.023 0.000 1.078 26 L CA 1.193 56.019 54.840 -0.024 0.000 0.780 26 L CB -0.291 41.748 42.059 -0.033 0.000 0.939 26 L HN 0.422 nan 8.230 nan 0.000 0.451 27 E N 0.850 120.935 120.200 -0.190 0.000 2.085 27 E HA -0.262 4.099 4.350 0.018 0.000 0.194 27 E C 1.813 178.348 176.600 -0.107 0.000 0.994 27 E CA 1.611 57.915 56.400 -0.160 0.000 0.801 27 E CB 0.007 29.288 29.700 -0.699 0.000 0.743 27 E HN 0.427 nan 8.360 nan 0.000 0.453 28 Q N 0.106 119.828 119.800 -0.130 0.000 2.246 28 Q HA 0.122 4.473 4.340 0.018 0.000 0.202 28 Q C -0.134 175.830 176.000 -0.059 0.000 0.883 28 Q CA -0.423 55.332 55.803 -0.081 0.000 0.952 28 Q CB 0.136 28.826 28.738 -0.080 0.000 1.078 28 Q HN 0.201 nan 8.270 nan 0.000 0.493 29 N N 0.719 119.389 118.700 -0.049 0.000 2.454 29 N HA -0.015 4.736 4.740 0.018 0.000 0.254 29 N C 0.831 176.316 175.510 -0.041 0.000 1.228 29 N CA 0.303 53.331 53.050 -0.035 0.000 0.900 29 N CB 0.775 39.253 38.487 -0.015 0.000 1.089 29 N HN 0.127 nan 8.380 nan 0.000 0.449 30 M N 1.839 121.418 119.600 -0.036 0.000 2.476 30 M HA 0.051 4.542 4.480 0.018 0.000 0.262 30 M C 0.616 176.888 176.300 -0.047 0.000 1.079 30 M CA 0.979 56.256 55.300 -0.039 0.000 1.104 30 M CB -0.343 32.239 32.600 -0.031 0.000 1.409 30 M HN 0.486 nan 8.290 nan 0.000 0.467 31 M N -0.125 119.448 119.600 -0.046 0.000 2.249 31 M HA 0.322 4.813 4.480 0.018 0.000 0.351 31 M C 0.890 177.142 176.300 -0.080 0.000 1.180 31 M CA -0.362 54.901 55.300 -0.061 0.000 1.127 31 M CB 0.842 33.413 32.600 -0.050 0.000 1.546 31 M HN 0.158 nan 8.290 nan 0.000 0.461 32 G N 1.729 110.463 108.800 -0.109 0.000 2.353 32 G HA2 0.413 4.384 3.960 0.018 0.000 0.239 32 G HA3 0.413 4.384 3.960 0.018 0.000 0.239 32 G C -0.745 174.087 174.900 -0.112 0.000 1.295 32 G CA -0.438 44.582 45.100 -0.132 0.000 0.884 32 G HN 0.842 nan 8.290 nan 0.000 0.537 33 A N 1.849 124.580 122.820 -0.149 0.000 2.343 33 A HA 0.694 5.025 4.320 0.018 0.000 0.308 33 A C -0.747 176.777 177.584 -0.099 0.000 1.092 33 A CA -0.532 51.486 52.037 -0.031 0.000 0.751 33 A CB 2.005 21.100 19.000 0.160 0.000 1.203 33 A HN 1.042 nan 8.150 nan 0.000 0.452 34 V N 3.225 123.169 119.914 0.049 0.000 2.482 34 V HA 0.462 4.593 4.120 0.018 0.000 0.295 34 V C -0.919 175.311 176.094 0.227 0.000 1.026 34 V CA -0.398 61.966 62.300 0.108 0.000 0.856 34 V CB 1.365 33.241 31.823 0.088 0.000 1.001 34 V HN 0.832 nan 8.190 nan 0.000 0.424 35 L N 7.213 128.611 121.223 0.291 0.000 2.313 35 L HA 0.746 5.097 4.340 0.018 0.000 0.283 35 L C -0.360 176.685 176.870 0.292 0.000 1.013 35 L CA -0.081 54.943 54.840 0.307 0.000 0.816 35 L CB 1.343 43.593 42.059 0.318 0.000 1.236 35 L HN 0.706 nan 8.230 nan 0.000 0.419 36 I N 1.820 122.581 120.570 0.317 0.000 2.562 36 I HA 0.647 4.828 4.170 0.018 0.000 0.301 36 I C -0.292 176.014 176.117 0.314 0.000 1.003 36 I CA -0.835 60.628 61.300 0.273 0.000 1.127 36 I CB 1.744 39.883 38.000 0.232 0.000 1.304 36 I HN 0.702 nan 8.210 nan 0.000 0.446 37 N N 3.589 122.396 118.700 0.178 0.000 2.443 37 N HA 0.069 4.820 4.740 0.018 0.000 0.294 37 N C 0.801 176.201 175.510 -0.184 0.000 1.289 37 N CA -0.157 52.839 53.050 -0.091 0.000 0.966 37 N CB 0.068 38.543 38.487 -0.019 0.000 1.122 37 N HN 0.759 nan 8.380 nan 0.000 0.569 38 E N -0.931 119.065 120.200 -0.340 0.000 2.338 38 E HA -0.157 4.205 4.350 0.018 0.000 0.197 38 E C -0.281 176.276 176.600 -0.071 0.000 1.007 38 E CA 1.019 57.297 56.400 -0.205 0.000 0.849 38 E CB -0.538 29.026 29.700 -0.226 0.000 0.774 38 E HN 0.534 nan 8.360 nan 0.000 0.506 39 N N 1.397 120.068 118.700 -0.049 0.000 2.238 39 N HA 0.023 4.774 4.740 0.018 0.000 0.222 39 N C -0.671 174.849 175.510 0.016 0.000 1.133 39 N CA 0.217 53.260 53.050 -0.011 0.000 0.854 39 N CB 0.471 38.947 38.487 -0.017 0.000 1.041 39 N HN 0.036 nan 8.380 nan 0.000 0.510 40 D N 0.336 120.762 120.400 0.042 0.000 2.945 40 D HA -0.169 4.482 4.640 0.018 0.000 0.225 40 D C -0.434 175.893 176.300 0.046 0.000 1.158 40 D CA 0.964 55.008 54.000 0.072 0.000 0.805 40 D CB -1.355 39.487 40.800 0.070 0.000 1.098 40 D HN 0.504 nan 8.370 nan 0.000 0.426 41 E N -0.240 119.981 120.200 0.035 0.000 2.266 41 E HA 0.444 4.805 4.350 0.018 0.000 0.277 41 E C 0.198 176.824 176.600 0.043 0.000 1.018 41 E CA -0.828 55.581 56.400 0.015 0.000 0.840 41 E CB 1.744 31.448 29.700 0.006 0.000 1.082 41 E HN -0.123 nan 8.360 nan 0.000 0.395 42 V N 4.113 124.026 119.914 -0.001 0.000 2.470 42 V HA -0.006 4.125 4.120 0.018 0.000 0.276 42 V C 0.721 176.858 176.094 0.072 0.000 1.040 42 V CA 0.519 62.834 62.300 0.026 0.000 1.008 42 V CB 0.813 32.582 31.823 -0.090 0.000 0.990 42 V HN 0.854 nan 8.190 nan 0.000 0.477 43 M N 4.773 124.473 119.600 0.166 0.000 2.421 43 M HA 0.401 4.892 4.480 0.018 0.000 0.258 43 M C -0.228 176.248 176.300 0.292 0.000 1.122 43 M CA 0.469 55.888 55.300 0.199 0.000 1.078 43 M CB 0.676 33.421 32.600 0.241 0.000 1.380 43 M HN 0.592 nan 8.290 nan 0.000 0.499 44 F N 0.360 120.389 119.950 0.132 0.000 2.615 44 F HA 0.451 4.990 4.527 0.020 0.000 0.312 44 F C -2.222 173.712 175.800 0.223 0.000 1.119 44 F CA -0.943 57.153 58.000 0.160 0.000 0.979 44 F CB 1.554 40.638 39.000 0.139 0.000 1.266 44 F HN -0.084 nan 8.300 nan 0.000 0.444 45 F N 7.746 127.255 119.950 -0.734 0.000 3.051 45 F HA 0.305 4.843 4.527 0.019 0.000 0.363 45 F C -1.181 174.216 175.800 -0.671 0.000 1.257 45 F CA -0.665 56.992 58.000 -0.571 0.000 1.126 45 F CB 0.648 39.466 39.000 -0.304 0.000 1.476 45 F HN 0.586 nan 8.300 nan 0.000 0.576 46 N N 5.650 123.811 118.700 -0.899 0.000 2.413 46 N HA 0.478 5.229 4.740 0.018 0.000 0.266 46 N C -2.488 172.822 175.510 -0.334 0.000 1.238 46 N CA -2.185 50.516 53.050 -0.582 0.000 0.972 46 N CB 0.486 38.726 38.487 -0.412 0.000 1.210 46 N HN 0.212 nan 8.380 nan 0.000 0.547 47 P HA -0.063 nan 4.420 nan 0.000 0.218 47 P C 0.950 178.188 177.300 -0.103 0.000 1.148 47 P CA 2.114 65.165 63.100 -0.082 0.000 0.822 47 P CB -0.076 31.604 31.700 -0.033 0.000 0.784 48 A N 0.019 122.759 122.820 -0.133 0.000 1.933 48 A HA -0.083 4.248 4.320 0.018 0.000 0.218 48 A C 2.291 179.790 177.584 -0.142 0.000 1.175 48 A CA 1.907 53.877 52.037 -0.113 0.000 0.628 48 A CB -1.501 17.437 19.000 -0.102 0.000 0.814 48 A HN 0.202 nan 8.150 nan 0.000 0.444 49 A N -0.144 122.498 122.820 -0.297 0.000 1.930 49 A HA -0.135 4.196 4.320 0.018 0.000 0.217 49 A C 1.874 179.343 177.584 -0.192 0.000 1.175 49 A CA 1.500 53.304 52.037 -0.389 0.000 0.627 49 A CB -0.472 17.824 19.000 -1.172 0.000 0.815 49 A HN 0.632 nan 8.150 nan 0.000 0.443 50 E N -0.025 120.088 120.200 -0.145 0.000 2.085 50 E HA -0.210 4.151 4.350 0.018 0.000 0.194 50 E C 1.997 178.711 176.600 0.190 0.000 0.994 50 E CA 1.457 58.011 56.400 0.256 0.000 0.801 50 E CB -0.154 29.662 29.700 0.194 0.000 0.743 50 E HN 0.585 nan 8.360 nan 0.000 0.453 51 K N 0.412 120.855 120.400 0.072 0.000 2.103 51 K HA -0.070 4.261 4.320 0.018 0.000 0.204 51 K C 2.224 178.844 176.600 0.033 0.000 1.052 51 K CA 0.679 56.992 56.287 0.043 0.000 0.945 51 K CB -0.033 32.467 32.500 -0.000 0.000 0.722 51 K HN 0.091 nan 8.250 nan 0.000 0.443 52 L N -0.614 120.623 121.223 0.023 0.000 2.056 52 L HA -0.155 4.196 4.340 0.018 0.000 0.207 52 L C 2.239 179.072 176.870 -0.061 0.000 1.078 52 L CA 1.127 55.915 54.840 -0.086 0.000 0.749 52 L CB -0.218 41.713 42.059 -0.214 0.000 0.901 52 L HN 0.379 nan 8.230 nan 0.000 0.433 53 W N -0.782 120.566 121.300 0.080 0.000 2.812 53 W HA 0.171 4.840 4.660 0.015 0.000 0.263 53 W C 1.494 178.003 176.519 -0.016 0.000 1.284 53 W CA 1.033 58.458 57.345 0.134 0.000 1.430 53 W CB 0.103 29.820 29.460 0.427 0.000 1.088 53 W HN 0.388 nan 8.180 nan 0.000 0.623 54 G N -0.024 108.895 108.800 0.200 0.000 2.143 54 G HA2 -0.319 3.652 3.960 0.018 0.000 0.249 54 G HA3 -0.319 3.652 3.960 0.018 0.000 0.249 54 G C -0.482 174.364 174.900 -0.091 0.000 0.981 54 G CA -0.009 45.091 45.100 0.001 0.000 0.665 54 G HN 0.197 nan 8.290 nan 0.000 0.528 55 Y N 0.726 121.164 120.300 0.231 0.000 2.361 55 Y HA 0.611 5.172 4.550 0.018 0.000 0.332 55 Y C 0.887 176.873 175.900 0.142 0.000 1.101 55 Y CA -1.047 57.118 58.100 0.107 0.000 1.137 55 Y CB 1.086 39.514 38.460 -0.053 0.000 1.207 55 Y HN -0.118 nan 8.280 nan 0.000 0.463 56 K N 2.964 123.503 120.400 0.232 0.000 2.202 56 K HA 0.132 4.463 4.320 0.018 0.000 0.264 56 K C 1.228 177.892 176.600 0.106 0.000 1.010 56 K CA -0.389 56.001 56.287 0.173 0.000 0.940 56 K CB 0.795 33.357 32.500 0.103 0.000 0.983 56 K HN 0.822 nan 8.250 nan 0.000 0.475 57 R N 2.010 122.601 120.500 0.152 0.000 2.127 57 R HA -0.162 4.189 4.340 0.018 0.000 0.238 57 R C 1.174 177.431 176.300 -0.071 0.000 1.134 57 R CA 1.476 57.617 56.100 0.068 0.000 0.975 57 R CB -0.258 30.156 30.300 0.190 0.000 0.865 57 R HN 0.653 nan 8.270 nan 0.000 0.447 58 E N 1.909 122.098 120.200 -0.018 0.000 2.204 58 E HA -0.211 4.150 4.350 0.018 0.000 0.195 58 E C 1.164 177.714 176.600 -0.084 0.000 0.990 58 E CA 1.386 57.765 56.400 -0.034 0.000 0.821 58 E CB -0.265 29.435 29.700 0.000 0.000 0.750 58 E HN 0.649 nan 8.360 nan 0.000 0.477 59 E N 0.587 120.723 120.200 -0.106 0.000 2.347 59 E HA -0.028 4.333 4.350 0.018 0.000 0.196 59 E C 1.861 178.267 176.600 -0.323 0.000 1.008 59 E CA 0.791 57.098 56.400 -0.156 0.000 0.852 59 E CB 0.385 30.049 29.700 -0.061 0.000 0.783 59 E HN 0.158 nan 8.360 nan 0.000 0.505 60 V N 0.565 120.226 119.914 -0.423 0.000 3.013 60 V HA 0.013 4.144 4.120 0.018 0.000 0.238 60 V C 0.856 176.726 176.094 -0.373 0.000 1.161 60 V CA -0.049 61.893 62.300 -0.598 0.000 1.170 60 V CB 0.331 31.474 31.823 -1.133 0.000 0.917 60 V HN 0.158 nan 8.190 nan 0.000 0.478 61 I N 2.170 122.592 120.570 -0.246 0.000 2.683 61 I HA 0.279 4.460 4.170 0.018 0.000 0.286 61 I C 1.575 177.636 176.117 -0.093 0.000 1.175 61 I CA 1.706 62.935 61.300 -0.118 0.000 1.429 61 I CB -0.397 37.580 38.000 -0.038 0.000 1.371 61 I HN 0.517 nan 8.210 nan 0.000 0.569 62 G N 5.354 114.118 108.800 -0.060 0.000 2.217 62 G HA2 -0.236 3.735 3.960 0.018 0.000 0.246 62 G HA3 -0.236 3.735 3.960 0.018 0.000 0.246 62 G C 0.481 175.342 174.900 -0.066 0.000 0.990 62 G CA -0.289 44.785 45.100 -0.043 0.000 0.627 62 G HN 0.546 nan 8.290 nan 0.000 0.522 63 N N 0.767 119.399 118.700 -0.113 0.000 2.495 63 N HA 0.268 5.019 4.740 0.018 0.000 0.280 63 N C -0.040 175.403 175.510 -0.111 0.000 1.168 63 N CA -0.582 52.393 53.050 -0.124 0.000 0.978 63 N CB 0.550 38.923 38.487 -0.190 0.000 1.191 63 N HN 0.325 nan 8.380 nan 0.000 0.497 64 N N 1.259 119.905 118.700 -0.089 0.000 2.454 64 N HA -0.054 4.697 4.740 0.018 0.000 0.254 64 N C 1.323 176.777 175.510 -0.093 0.000 1.228 64 N CA -0.011 53.002 53.050 -0.063 0.000 0.900 64 N CB 0.674 39.136 38.487 -0.042 0.000 1.089 64 N HN 0.568 nan 8.380 nan 0.000 0.449 65 I N 2.231 122.767 120.570 -0.056 0.000 2.502 65 I HA -0.309 3.872 4.170 0.018 0.000 0.258 65 I C 1.903 177.964 176.117 -0.093 0.000 1.172 65 I CA 1.360 62.619 61.300 -0.069 0.000 1.430 65 I CB -0.182 37.825 38.000 0.012 0.000 1.086 65 I HN 0.682 nan 8.210 nan 0.000 0.440 66 D N 1.235 121.598 120.400 -0.062 0.000 2.172 66 D HA -0.293 4.358 4.640 0.018 0.000 0.196 66 D C 2.165 178.421 176.300 -0.075 0.000 0.999 66 D CA 2.169 56.137 54.000 -0.054 0.000 0.856 66 D CB -0.124 40.660 40.800 -0.026 0.000 0.934 66 D HN 0.620 nan 8.370 nan 0.000 0.453 67 M N -0.882 118.640 119.600 -0.131 0.000 2.460 67 M HA -0.033 4.458 4.480 0.018 0.000 0.263 67 M C 1.651 177.876 176.300 -0.124 0.000 1.071 67 M CA 1.123 56.328 55.300 -0.158 0.000 1.096 67 M CB -0.170 32.245 32.600 -0.309 0.000 1.408 67 M HN -0.062 nan 8.290 nan 0.000 0.463 68 L N 0.655 121.793 121.223 -0.142 0.000 2.567 68 L HA 0.270 4.621 4.340 0.018 0.000 0.225 68 L C 0.397 177.419 176.870 0.254 0.000 1.119 68 L CA -0.417 54.412 54.840 -0.018 0.000 0.871 68 L CB 0.017 41.886 42.059 -0.317 0.000 1.036 68 L HN 0.272 nan 8.230 nan 0.000 0.459 69 I N 0.857 121.460 120.570 0.056 0.000 2.396 69 I HA 0.294 4.475 4.170 0.018 0.000 0.292 69 I C -2.063 174.068 176.117 0.024 0.000 0.999 69 I CA -2.892 58.387 61.300 -0.035 0.000 1.310 69 I CB 0.579 38.459 38.000 -0.200 0.000 1.404 69 I HN -0.300 nan 8.210 nan 0.000 0.496 70 P HA 0.133 nan 4.420 nan 0.000 0.265 70 P C 0.770 178.067 177.300 -0.005 0.000 1.187 70 P CA -0.026 63.070 63.100 -0.005 0.000 0.766 70 P CB 0.530 32.194 31.700 -0.060 0.000 0.820 71 R N 2.266 122.770 120.500 0.006 0.000 2.103 71 R HA -0.201 4.150 4.340 0.018 0.000 0.242 71 R C 1.392 177.693 176.300 0.002 0.000 1.142 71 R CA 2.101 58.206 56.100 0.008 0.000 0.960 71 R CB -0.589 29.717 30.300 0.010 0.000 0.858 71 R HN 0.654 nan 8.270 nan 0.000 0.439 72 D N -0.100 120.296 120.400 -0.008 0.000 2.363 72 D HA -0.101 4.550 4.640 0.018 0.000 0.226 72 D C 1.328 177.627 176.300 -0.001 0.000 1.020 72 D CA 0.719 54.717 54.000 -0.005 0.000 0.892 72 D CB -0.042 40.751 40.800 -0.012 0.000 0.900 72 D HN 0.266 nan 8.370 nan 0.000 0.531 73 L N -0.726 120.495 121.223 -0.004 0.000 2.693 73 L HA 0.315 4.666 4.340 0.018 0.000 0.235 73 L C 2.207 179.106 176.870 0.049 0.000 1.127 73 L CA -0.293 54.556 54.840 0.014 0.000 0.914 73 L CB 0.209 42.262 42.059 -0.010 0.000 1.193 73 L HN -0.137 nan 8.230 nan 0.000 0.502 74 R N 0.620 121.139 120.500 0.031 0.000 2.120 74 R HA -0.124 4.227 4.340 0.018 0.000 0.234 74 R C -0.445 175.894 176.300 0.064 0.000 1.123 74 R CA 1.218 57.345 56.100 0.044 0.000 0.975 74 R CB -1.158 29.155 30.300 0.022 0.000 0.866 74 R HN 0.306 nan 8.270 nan 0.000 0.446 75 P HA -0.116 nan 4.420 nan 0.000 0.215 75 P C 0.834 178.186 177.300 0.087 0.000 1.157 75 P CA 1.635 64.769 63.100 0.058 0.000 0.863 75 P CB 0.095 31.821 31.700 0.043 0.000 0.787 76 A N -1.736 121.154 122.820 0.116 0.000 1.984 76 A HA -0.135 4.196 4.320 0.018 0.000 0.214 76 A C 2.272 180.011 177.584 0.258 0.000 1.173 76 A CA 0.835 52.981 52.037 0.181 0.000 0.673 76 A CB -1.565 17.547 19.000 0.186 0.000 0.830 76 A HN 0.174 nan 8.150 nan 0.000 0.453 77 H N 0.706 119.836 119.070 0.099 0.000 2.352 77 H HA -0.073 4.494 4.556 0.017 0.000 0.299 77 H C -0.737 174.663 175.328 0.120 0.000 1.097 77 H CA 2.173 58.276 56.048 0.092 0.000 1.311 77 H CB -0.740 29.029 29.762 0.010 0.000 1.377 77 H HN 0.277 nan 8.280 nan 0.000 0.504 78 P HA -0.115 nan 4.420 nan 0.000 0.216 78 P C 1.463 178.790 177.300 0.045 0.000 1.150 78 P CA 1.247 64.407 63.100 0.099 0.000 0.837 78 P CB 0.027 31.778 31.700 0.083 0.000 0.786 79 E N -1.476 118.749 120.200 0.042 0.000 2.150 79 E HA -0.168 4.193 4.350 0.018 0.000 0.193 79 E C 2.018 178.551 176.600 -0.111 0.000 0.985 79 E CA 1.250 57.624 56.400 -0.043 0.000 0.814 79 E CB -0.989 28.654 29.700 -0.095 0.000 0.752 79 E HN 0.452 nan 8.360 nan 0.000 0.466 80 Y N 0.670 120.901 120.300 -0.115 0.000 2.163 80 Y HA -0.085 4.475 4.550 0.017 0.000 0.288 80 Y C 2.384 178.201 175.900 -0.138 0.000 1.136 80 Y CA 0.953 58.968 58.100 -0.143 0.000 1.147 80 Y CB -0.234 38.058 38.460 -0.279 0.000 0.987 80 Y HN -0.031 nan 8.280 nan 0.000 0.509 81 I N -0.403 120.118 120.570 -0.082 0.000 2.179 81 I HA -0.323 3.858 4.170 0.018 0.000 0.242 81 I C 2.623 178.736 176.117 -0.006 0.000 1.088 81 I CA 1.409 62.640 61.300 -0.114 0.000 1.357 81 I CB -0.407 37.528 38.000 -0.107 0.000 1.051 81 I HN 0.126 nan 8.210 nan 0.000 0.409 82 R N 0.236 120.746 120.500 0.017 0.000 2.091 82 R HA -0.273 4.078 4.340 0.018 0.000 0.238 82 R C 2.528 178.857 176.300 0.049 0.000 1.136 82 R CA 2.026 58.148 56.100 0.036 0.000 0.959 82 R CB -0.391 29.924 30.300 0.026 0.000 0.856 82 R HN 0.384 nan 8.270 nan 0.000 0.437 83 H N 0.054 119.086 119.070 -0.063 0.000 2.319 83 H HA -0.108 4.459 4.556 0.019 0.000 0.299 83 H C 1.812 177.131 175.328 -0.015 0.000 1.092 83 H CA 2.359 58.366 56.048 -0.068 0.000 1.302 83 H CB -0.316 29.357 29.762 -0.149 0.000 1.373 83 H HN 0.302 nan 8.280 nan 0.000 0.497 84 N N -0.291 118.385 118.700 -0.040 0.000 2.188 84 N HA -0.087 4.664 4.740 0.018 0.000 0.184 84 N C 1.855 177.391 175.510 0.043 0.000 1.018 84 N CA 0.913 53.948 53.050 -0.025 0.000 0.858 84 N CB 0.034 38.568 38.487 0.078 0.000 0.989 84 N HN 0.279 nan 8.380 nan 0.000 0.426 85 R N 0.121 120.676 120.500 0.093 0.000 2.092 85 R HA -0.019 4.332 4.340 0.018 0.000 0.231 85 R C 0.375 176.682 176.300 0.011 0.000 1.119 85 R CA 0.847 57.006 56.100 0.098 0.000 0.970 85 R CB -0.125 30.243 30.300 0.113 0.000 0.864 85 R HN 0.476 nan 8.270 nan 0.000 0.440 98 E N 2.347 122.626 120.200 0.132 0.000 2.105 98 E HA 0.622 4.983 4.350 0.018 0.000 0.285 98 E C -0.764 176.009 176.600 0.288 0.000 1.055 98 E CA -0.196 56.324 56.400 0.200 0.000 0.843 98 E CB 0.604 30.372 29.700 0.114 0.000 1.067 98 E HN 0.521 nan 8.360 nan 0.000 0.398 99 L N 3.890 125.286 121.223 0.289 0.000 2.381 99 L HA 0.375 4.726 4.340 0.018 0.000 0.268 99 L C -0.354 176.468 176.870 -0.080 0.000 0.997 99 L CA -0.998 53.901 54.840 0.099 0.000 0.818 99 L CB 2.119 44.068 42.059 -0.184 0.000 1.310 99 L HN 0.545 nan 8.230 nan 0.000 0.416 100 Q N 2.959 122.454 119.800 -0.507 0.000 2.322 100 Q HA 0.429 4.780 4.340 0.018 0.000 0.256 100 Q C -1.170 174.534 176.000 -0.493 0.000 0.960 100 Q CA -0.430 54.799 55.803 -0.956 0.000 0.934 100 Q CB 1.510 29.346 28.738 -1.504 0.000 1.200 100 Q HN 0.535 nan 8.270 nan 0.000 0.435 101 L N 3.559 124.540 121.223 -0.405 0.000 2.312 101 L HA 0.429 4.780 4.340 0.018 0.000 0.281 101 L C -0.684 176.021 176.870 -0.275 0.000 1.070 101 L CA -0.274 54.381 54.840 -0.308 0.000 0.805 101 L CB 1.295 43.106 42.059 -0.412 0.000 1.174 101 L HN 0.673 nan 8.230 nan 0.000 0.434 102 E N 4.925 125.032 120.200 -0.155 0.000 2.133 102 E HA 0.275 4.636 4.350 0.018 0.000 0.274 102 E C -0.924 175.672 176.600 -0.007 0.000 0.930 102 E CA -0.707 55.641 56.400 -0.087 0.000 0.770 102 E CB 1.058 30.737 29.700 -0.035 0.000 1.104 102 E HN 0.557 nan 8.360 nan 0.000 0.403 103 K N 2.825 123.194 120.400 -0.052 0.000 2.120 103 K HA 0.067 4.398 4.320 0.018 0.000 0.245 103 K C 1.100 177.668 176.600 -0.053 0.000 1.024 103 K CA -0.364 55.904 56.287 -0.031 0.000 0.906 103 K CB 0.738 33.187 32.500 -0.084 0.000 1.051 103 K HN 0.414 nan 8.250 nan 0.000 0.491 104 K N 1.306 121.550 120.400 -0.260 0.000 2.089 104 K HA -0.227 4.104 4.320 0.018 0.000 0.210 104 K C 1.053 177.551 176.600 -0.171 0.000 1.048 104 K CA 2.419 58.435 56.287 -0.451 0.000 0.926 104 K CB -0.098 31.888 32.500 -0.857 0.000 0.714 104 K HN 0.671 nan 8.250 nan 0.000 0.448 105 D N -1.771 118.551 120.400 -0.130 0.000 2.328 105 D HA 0.050 4.701 4.640 0.018 0.000 0.226 105 D C 1.060 177.331 176.300 -0.049 0.000 1.066 105 D CA 0.803 54.758 54.000 -0.074 0.000 0.861 105 D CB 0.318 41.079 40.800 -0.064 0.000 0.912 105 D HN 0.482 nan 8.370 nan 0.000 0.521 106 G N 0.092 108.865 108.800 -0.045 0.000 2.217 106 G HA2 -0.296 3.675 3.960 0.018 0.000 0.246 106 G HA3 -0.296 3.675 3.960 0.018 0.000 0.246 106 G C 0.482 175.353 174.900 -0.047 0.000 0.990 106 G CA 0.382 45.462 45.100 -0.033 0.000 0.627 106 G HN 0.838 nan 8.290 nan 0.000 0.522 107 S N -0.172 115.494 115.700 -0.056 0.000 2.600 107 S HA 0.684 5.165 4.470 0.018 0.000 0.265 107 S C -0.018 174.525 174.600 -0.096 0.000 1.325 107 S CA 0.217 58.378 58.200 -0.065 0.000 1.002 107 S CB 1.813 64.979 63.200 -0.057 0.000 0.921 107 S HN 0.527 nan 8.310 nan 0.000 0.554 108 K N 0.700 121.031 120.400 -0.116 0.000 2.375 108 K HA 0.682 5.013 4.320 0.018 0.000 0.249 108 K C -0.702 175.780 176.600 -0.197 0.000 0.942 108 K CA -0.725 55.448 56.287 -0.189 0.000 0.806 108 K CB 1.796 34.157 32.500 -0.230 0.000 1.227 108 K HN 0.804 nan 8.250 nan 0.000 0.430 109 I N -2.375 118.035 120.570 -0.266 0.000 2.769 109 I HA 0.536 4.717 4.170 0.018 0.000 0.298 109 I C -1.285 174.654 176.117 -0.296 0.000 1.128 109 I CA -1.139 60.044 61.300 -0.195 0.000 1.031 109 I CB 1.414 39.339 38.000 -0.125 0.000 1.235 109 I HN 0.535 nan 8.210 nan 0.000 0.423 110 W N 3.159 124.429 121.300 -0.050 0.000 2.272 110 W HA 0.592 5.262 4.660 0.016 0.000 0.318 110 W C 0.422 176.921 176.519 -0.033 0.000 1.255 110 W CA 0.178 57.501 57.345 -0.036 0.000 1.200 110 W CB 1.698 31.143 29.460 -0.024 0.000 1.170 110 W HN 0.689 nan 8.180 nan 0.000 0.549 111 T N 0.343 115.035 114.554 0.229 0.000 2.887 111 T HA 0.630 4.991 4.350 0.018 0.000 0.292 111 T C -0.598 174.241 174.700 0.232 0.000 1.087 111 T CA -1.348 60.847 62.100 0.158 0.000 1.009 111 T CB 1.802 70.733 68.868 0.105 0.000 1.203 111 T HN 0.236 nan 8.240 nan 0.000 0.518 112 R N 0.728 121.329 120.500 0.169 0.000 2.387 112 R HA 0.573 4.924 4.340 0.018 0.000 0.314 112 R C -1.584 174.840 176.300 0.208 0.000 0.958 112 R CA -0.596 55.616 56.100 0.187 0.000 0.846 112 R CB 1.057 31.417 30.300 0.101 0.000 1.147 112 R HN 0.604 nan 8.270 nan 0.000 0.447 113 F N 0.673 120.656 119.950 0.054 0.000 2.469 113 F HA 0.564 5.101 4.527 0.017 0.000 0.332 113 F C 0.129 175.975 175.800 0.075 0.000 1.103 113 F CA -0.859 57.182 58.000 0.069 0.000 0.979 113 F CB 2.090 41.142 39.000 0.087 0.000 1.137 113 F HN 0.516 nan 8.300 nan 0.000 0.463 114 A N 5.476 128.418 122.820 0.203 0.000 2.330 114 A HA 0.774 5.105 4.320 0.018 0.000 0.313 114 A C -1.377 176.332 177.584 0.208 0.000 1.124 114 A CA -0.566 51.575 52.037 0.173 0.000 0.774 114 A CB 0.760 19.820 19.000 0.101 0.000 1.198 114 A HN 0.766 nan 8.150 nan 0.000 0.465 115 L N 1.816 123.176 121.223 0.228 0.000 2.334 115 L HA 0.619 4.970 4.340 0.018 0.000 0.276 115 L C -0.168 176.830 176.870 0.212 0.000 1.014 115 L CA -0.383 54.608 54.840 0.250 0.000 0.815 115 L CB 2.272 44.489 42.059 0.264 0.000 1.268 115 L HN 0.719 nan 8.230 nan 0.000 0.428 116 S N 2.118 117.954 115.700 0.226 0.000 2.538 116 S HA 0.358 4.839 4.470 0.018 0.000 0.288 116 S C -0.755 173.970 174.600 0.209 0.000 1.108 116 S CA -0.739 57.570 58.200 0.182 0.000 0.971 116 S CB 2.120 65.391 63.200 0.118 0.000 1.041 116 S HN 0.421 nan 8.310 nan 0.000 0.483 117 K N 2.403 122.891 120.400 0.146 0.000 2.297 117 K HA 0.462 4.793 4.320 0.018 0.000 0.286 117 K C -1.257 175.308 176.600 -0.059 0.000 1.053 117 K CA -0.291 55.972 56.287 -0.041 0.000 0.940 117 K CB 0.456 32.939 32.500 -0.028 0.000 1.019 117 K HN 0.404 nan 8.250 nan 0.000 0.475 118 V N 3.680 123.537 119.914 -0.096 0.000 2.350 118 V HA 0.167 4.298 4.120 0.018 0.000 0.285 118 V C -0.611 175.486 176.094 0.005 0.000 1.014 118 V CA -0.772 61.513 62.300 -0.024 0.000 0.831 118 V CB 1.503 33.324 31.823 -0.004 0.000 1.000 118 V HN 0.753 nan 8.190 nan 0.000 0.433 119 S N 4.170 119.864 115.700 -0.010 0.000 2.430 119 S HA 0.825 5.306 4.470 0.018 0.000 0.289 119 S C 0.141 174.760 174.600 0.033 0.000 1.143 119 S CA -0.249 57.955 58.200 0.008 0.000 1.067 119 S CB 1.156 64.343 63.200 -0.021 0.000 0.964 119 S HN 1.079 nan 8.310 nan 0.000 0.485 120 A N 2.857 125.739 122.820 0.103 0.000 2.589 120 A HA 0.722 5.053 4.320 0.018 0.000 0.296 120 A C -0.112 177.550 177.584 0.130 0.000 1.062 120 A CA -0.901 51.181 52.037 0.076 0.000 0.686 120 A CB 0.591 19.595 19.000 0.006 0.000 1.282 120 A HN 0.740 nan 8.150 nan 0.000 0.404 121 E N 0.222 120.462 120.200 0.067 0.000 2.971 121 E HA -0.229 4.132 4.350 0.018 0.000 0.278 121 E C 0.969 177.594 176.600 0.042 0.000 1.009 121 E CA 1.599 58.037 56.400 0.063 0.000 0.862 121 E CB -1.792 27.977 29.700 0.114 0.000 1.436 121 E HN 2.587 nan 8.360 nan 0.000 0.434 122 G N -0.049 108.766 108.800 0.025 0.000 2.148 122 G HA2 -0.375 3.596 3.960 0.018 0.000 0.254 122 G HA3 -0.375 3.596 3.960 0.018 0.000 0.254 122 G C 0.104 174.994 174.900 -0.017 0.000 0.981 122 G CA 0.977 46.078 45.100 0.001 0.000 0.670 122 G HN 0.275 nan 8.290 nan 0.000 0.528 123 K N -0.990 119.402 120.400 -0.012 0.000 2.350 123 K HA 0.718 5.049 4.320 0.018 0.000 0.241 123 K C -0.454 176.084 176.600 -0.103 0.000 0.994 123 K CA -0.985 55.241 56.287 -0.101 0.000 0.839 123 K CB 2.761 35.123 32.500 -0.230 0.000 1.244 123 K HN 0.012 nan 8.250 nan 0.000 0.443 124 V N 2.796 122.594 119.914 -0.193 0.000 2.334 124 V HA 0.305 4.436 4.120 0.018 0.000 0.281 124 V C -1.138 174.766 176.094 -0.317 0.000 1.016 124 V CA -0.678 61.494 62.300 -0.213 0.000 0.832 124 V CB 0.090 31.788 31.823 -0.209 0.000 0.999 124 V HN 0.566 nan 8.190 nan 0.000 0.439 125 Y N 3.732 123.891 120.300 -0.235 0.000 2.488 125 Y HA 0.665 5.227 4.550 0.019 0.000 0.325 125 Y C -0.404 175.292 175.900 -0.339 0.000 1.204 125 Y CA -0.616 57.392 58.100 -0.154 0.000 1.229 125 Y CB 1.634 40.064 38.460 -0.050 0.000 1.274 125 Y HN 0.502 nan 8.280 nan 0.000 0.493 126 Y N 1.307 121.758 120.300 0.251 0.000 2.462 126 Y HA 0.517 5.078 4.550 0.019 0.000 0.346 126 Y C -1.053 174.969 175.900 0.204 0.000 0.976 126 Y CA -1.062 57.157 58.100 0.198 0.000 1.044 126 Y CB 1.820 40.387 38.460 0.178 0.000 1.230 126 Y HN 0.363 nan 8.280 nan 0.000 0.455 127 L N 3.078 124.491 121.223 0.316 0.000 2.305 127 L HA 0.887 5.238 4.340 0.018 0.000 0.284 127 L C -0.666 176.353 176.870 0.248 0.000 1.013 127 L CA -0.532 54.457 54.840 0.248 0.000 0.819 127 L CB 0.985 43.145 42.059 0.167 0.000 1.227 127 L HN 0.697 nan 8.230 nan 0.000 0.417 128 A N 6.296 129.256 122.820 0.234 0.000 2.292 128 A HA 0.721 5.052 4.320 0.018 0.000 0.319 128 A C -1.023 176.588 177.584 0.045 0.000 1.206 128 A CA -0.492 51.657 52.037 0.187 0.000 0.835 128 A CB 0.434 19.596 19.000 0.270 0.000 1.164 128 A HN 0.730 nan 8.150 nan 0.000 0.505 129 L N 3.357 124.572 121.223 -0.014 0.000 2.305 129 L HA 0.570 4.921 4.340 0.018 0.000 0.284 129 L C -0.920 175.826 176.870 -0.207 0.000 1.013 129 L CA -0.681 54.119 54.840 -0.066 0.000 0.819 129 L CB 1.753 43.811 42.059 -0.001 0.000 1.227 129 L HN 0.447 nan 8.230 nan 0.000 0.417 130 V N 3.759 123.511 119.914 -0.270 0.000 2.656 130 V HA 0.646 4.777 4.120 0.018 0.000 0.307 130 V C -0.386 175.578 176.094 -0.217 0.000 1.051 130 V CA -0.718 61.333 62.300 -0.414 0.000 0.893 130 V CB 2.176 33.613 31.823 -0.644 0.000 0.999 130 V HN 0.872 nan 8.190 nan 0.000 0.426 131 R N 1.270 121.678 120.500 -0.153 0.000 2.808 131 R HA 0.599 4.951 4.340 0.018 0.000 0.272 131 R C -0.892 175.372 176.300 -0.061 0.000 0.995 131 R CA -0.854 55.192 56.100 -0.090 0.000 0.917 131 R CB 1.824 32.095 30.300 -0.048 0.000 1.217 131 R HN 0.554 nan 8.270 nan 0.000 0.471 132 D N 0.000 120.369 120.400 -0.051 0.000 6.856 132 D HA 0.000 4.651 4.640 0.018 0.000 0.175 132 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 132 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 132 D HN 0.000 nan 8.370 nan 0.000 0.683