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 2rgt_1_A DATA FIRST_RESID 32 DATA SEQUENCE PMCAGCDQHI LDRFILKALD RHWHSKCLKC SDCHVPLAER CFSRGESVYC DATA SEQUENCE KDDFFKRFGT KCAACQLGIP PTQVVRRAQD FVYHLHCFAC VVCKRQLATG DATA SEQUENCE DEFYLMEDSR LVCKADYETA KQGXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GTPMVAASPE RHDGGLQANP DATA SEQUENCE VEVQS 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.272 177.300 -0.046 0.000 1.155 32 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 32 P CB 0.000 31.550 31.700 -0.250 0.000 0.726 33 M N 2.842 122.383 119.600 -0.097 0.000 2.146 33 M HA 0.397 4.878 4.480 0.001 0.000 0.352 33 M C -0.131 175.970 176.300 -0.332 0.000 1.343 33 M CA -0.767 54.310 55.300 -0.373 0.000 1.115 33 M CB 0.246 32.569 32.600 -0.460 0.000 1.657 33 M HN 0.534 nan 8.290 nan 0.000 0.471 34 C N 5.185 124.266 119.300 -0.365 0.000 2.435 34 C HA 0.761 5.222 4.460 0.001 0.000 0.375 34 C C 1.306 176.035 174.990 -0.434 0.000 1.281 34 C CA 0.089 58.868 59.018 -0.398 0.000 1.963 34 C CB -0.314 27.173 27.740 -0.422 0.000 2.490 34 C HN 1.011 nan 8.230 nan 0.000 0.557 35 A N 4.036 126.384 122.820 -0.786 0.000 2.275 35 A HA 0.338 4.659 4.320 0.001 0.000 0.212 35 A C 1.810 179.065 177.584 -0.547 0.000 1.201 35 A CA 0.949 52.541 52.037 -0.741 0.000 0.843 35 A CB -0.491 17.876 19.000 -1.056 0.000 0.873 35 A HN 1.291 nan 8.150 nan 0.000 0.492 36 G N -0.517 108.073 108.800 -0.348 0.000 2.417 36 G HA2 0.120 4.081 3.960 0.001 0.000 0.212 36 G HA3 0.120 4.081 3.960 0.001 0.000 0.212 36 G C 0.739 175.678 174.900 0.065 0.000 1.187 36 G CA 1.183 46.362 45.100 0.131 0.000 0.804 36 G HN 1.099 nan 8.290 nan 0.000 0.534 37 C N 0.167 119.496 119.300 0.048 0.000 2.571 37 C HA 0.529 4.989 4.460 0.001 0.000 0.343 37 C C 0.431 175.426 174.990 0.008 0.000 1.082 37 C CA -1.360 57.684 59.018 0.044 0.000 1.339 37 C CB 1.125 28.917 27.740 0.086 0.000 1.893 37 C HN 0.318 nan 8.230 nan 0.000 0.445 38 D N 1.776 122.149 120.400 -0.045 0.000 2.417 38 D HA -0.118 4.523 4.640 0.001 0.000 0.225 38 D C 0.939 177.170 176.300 -0.116 0.000 0.983 38 D CA 1.140 55.072 54.000 -0.112 0.000 0.949 38 D CB 0.253 40.981 40.800 -0.121 0.000 0.879 38 D HN 0.777 nan 8.370 nan 0.000 0.520 39 Q N 0.673 120.478 119.800 0.009 0.000 2.349 39 Q HA 0.017 4.358 4.340 0.001 0.000 0.287 39 Q C 0.165 176.174 176.000 0.014 0.000 1.044 39 Q CA 0.232 56.081 55.803 0.076 0.000 0.918 39 Q CB 0.382 29.215 28.738 0.157 0.000 1.242 39 Q HN 0.357 nan 8.270 nan 0.000 0.405 40 H N 0.678 119.761 119.070 0.023 0.000 2.767 40 H HA 0.156 4.713 4.556 0.001 0.000 0.380 40 H C -0.197 175.115 175.328 -0.027 0.000 1.409 40 H CA 0.236 56.259 56.048 -0.041 0.000 1.463 40 H CB 0.337 30.073 29.762 -0.044 0.000 1.514 40 H HN 0.428 nan 8.280 nan 0.000 0.619 41 I N 1.537 122.111 120.570 0.007 0.000 2.382 41 I HA 0.042 4.213 4.170 0.001 0.000 0.285 41 I C -0.169 175.954 176.117 0.009 0.000 1.007 41 I CA -0.266 60.976 61.300 -0.096 0.000 1.142 41 I CB 1.419 39.222 38.000 -0.329 0.000 1.289 41 I HN 0.317 nan 8.210 nan 0.000 0.453 42 L N 3.390 124.669 121.223 0.093 0.000 2.556 42 L HA 0.232 4.573 4.340 0.001 0.000 0.226 42 L C 0.460 177.346 176.870 0.027 0.000 1.089 42 L CA 0.612 55.477 54.840 0.043 0.000 0.864 42 L CB -0.480 41.607 42.059 0.047 0.000 1.067 42 L HN 0.496 nan 8.230 nan 0.000 0.477 43 D N -0.322 120.126 120.400 0.079 0.000 2.474 43 D HA -0.093 4.548 4.640 0.001 0.000 0.232 43 D C 1.392 177.660 176.300 -0.052 0.000 1.177 43 D CA 0.278 54.313 54.000 0.057 0.000 0.876 43 D CB 0.573 41.467 40.800 0.157 0.000 1.208 43 D HN -0.012 nan 8.370 nan 0.000 0.464 44 R N 0.168 120.578 120.500 -0.150 0.000 2.113 44 R HA -0.143 4.198 4.340 0.001 0.000 0.244 44 R C 0.209 176.112 176.300 -0.662 0.000 1.142 44 R CA 1.240 57.056 56.100 -0.474 0.000 0.953 44 R CB -0.047 29.850 30.300 -0.671 0.000 0.860 44 R HN 0.366 nan 8.270 nan 0.000 0.438 45 F N -0.082 119.894 119.950 0.044 0.000 2.495 45 F HA 0.440 4.967 4.527 0.001 0.000 0.327 45 F C 0.052 175.889 175.800 0.062 0.000 1.103 45 F CA -1.060 56.968 58.000 0.046 0.000 0.949 45 F CB 1.456 40.482 39.000 0.044 0.000 1.142 45 F HN -0.218 nan 8.300 nan 0.000 0.457 46 I N 4.188 124.900 120.570 0.235 0.000 2.474 46 I HA 0.375 4.545 4.170 0.001 0.000 0.294 46 I C -0.462 175.787 176.117 0.219 0.000 1.005 46 I CA -0.663 60.747 61.300 0.183 0.000 1.113 46 I CB 1.835 39.901 38.000 0.111 0.000 1.289 46 I HN 0.459 nan 8.210 nan 0.000 0.436 47 L N 5.382 126.750 121.223 0.241 0.000 2.312 47 L HA 0.406 4.747 4.340 0.001 0.000 0.281 47 L C 0.317 177.357 176.870 0.282 0.000 1.070 47 L CA -0.608 54.364 54.840 0.221 0.000 0.805 47 L CB 1.201 43.368 42.059 0.180 0.000 1.174 47 L HN 0.438 nan 8.230 nan 0.000 0.434 48 K N 3.020 123.517 120.400 0.161 0.000 2.339 48 K HA 0.746 5.066 4.320 0.001 0.000 0.264 48 K C -1.243 175.399 176.600 0.070 0.000 0.986 48 K CA -0.276 56.056 56.287 0.076 0.000 0.866 48 K CB 1.873 34.372 32.500 -0.002 0.000 1.103 48 K HN 0.732 nan 8.250 nan 0.000 0.441 49 A N 3.557 126.473 122.820 0.161 0.000 2.540 49 A HA 0.425 4.746 4.320 0.001 0.000 0.297 49 A C -0.195 177.514 177.584 0.209 0.000 1.056 49 A CA -0.650 51.442 52.037 0.092 0.000 0.700 49 A CB 0.570 19.502 19.000 -0.114 0.000 1.280 49 A HN 0.794 nan 8.150 nan 0.000 0.398 50 L N 0.923 122.188 121.223 0.070 0.000 3.634 50 L HA -0.229 4.112 4.340 0.001 0.000 0.423 50 L C -0.029 176.868 176.870 0.044 0.000 1.253 50 L CA 0.736 55.616 54.840 0.066 0.000 0.885 50 L CB -1.850 40.286 42.059 0.128 0.000 1.789 50 L HN 1.028 nan 8.230 nan 0.000 0.904 51 D N 0.411 120.808 120.400 -0.004 0.000 2.755 51 D HA -0.175 4.466 4.640 0.001 0.000 0.227 51 D C 0.570 176.816 176.300 -0.091 0.000 1.211 51 D CA 1.314 55.277 54.000 -0.061 0.000 0.663 51 D CB -0.039 40.732 40.800 -0.049 0.000 0.983 51 D HN 0.484 nan 8.370 nan 0.000 0.407 52 R N -0.450 120.000 120.500 -0.082 0.000 2.764 52 R HA 0.537 4.878 4.340 0.001 0.000 0.270 52 R C -0.946 175.149 176.300 -0.343 0.000 1.014 52 R CA -0.861 55.102 56.100 -0.227 0.000 0.904 52 R CB 1.587 31.743 30.300 -0.240 0.000 1.236 52 R HN 0.176 nan 8.270 nan 0.000 0.466 53 H N -0.302 118.517 119.070 -0.420 0.000 2.466 53 H HA 0.363 4.920 4.556 0.002 0.000 0.338 53 H C -1.225 173.810 175.328 -0.488 0.000 1.091 53 H CA -0.278 55.604 56.048 -0.277 0.000 1.207 53 H CB 1.232 30.882 29.762 -0.186 0.000 1.466 53 H HN 0.306 nan 8.280 nan 0.000 0.493 54 W N 1.321 122.644 121.300 0.038 0.000 2.915 54 W HA 0.298 4.959 4.660 0.001 0.000 0.337 54 W C -0.449 176.035 176.519 -0.058 0.000 1.102 54 W CA -0.893 56.433 57.345 -0.032 0.000 1.224 54 W CB 0.586 30.046 29.460 -0.000 0.000 1.416 54 W HN 0.636 nan 8.180 nan 0.000 0.503 55 H N 0.419 119.634 119.070 0.241 0.000 2.871 55 H HA 0.024 4.581 4.556 0.002 0.000 0.355 55 H C 1.609 177.056 175.328 0.198 0.000 1.092 55 H CA 1.282 57.437 56.048 0.178 0.000 1.420 55 H CB 0.970 30.805 29.762 0.122 0.000 1.400 55 H HN 0.499 nan 8.280 nan 0.000 0.604 56 S N 2.054 117.914 115.700 0.267 0.000 2.447 56 S HA -0.131 4.339 4.470 0.001 0.000 0.233 56 S C 1.576 176.241 174.600 0.109 0.000 1.006 56 S CA 0.513 58.805 58.200 0.154 0.000 0.957 56 S CB 0.062 63.331 63.200 0.115 0.000 0.773 56 S HN 0.466 nan 8.310 nan 0.000 0.507 57 K N 0.962 121.440 120.400 0.131 0.000 2.211 57 K HA 0.133 4.454 4.320 0.001 0.000 0.203 57 K C 1.906 178.549 176.600 0.072 0.000 1.050 57 K CA 0.847 57.179 56.287 0.074 0.000 0.945 57 K CB -1.076 31.448 32.500 0.040 0.000 0.732 57 K HN 0.522 nan 8.250 nan 0.000 0.451 58 C N 0.170 119.568 119.300 0.163 0.000 2.735 58 C HA 0.216 4.676 4.460 0.001 0.000 0.271 58 C C 1.108 176.206 174.990 0.180 0.000 1.281 58 C CA -0.704 58.440 59.018 0.210 0.000 1.719 58 C CB -0.475 27.492 27.740 0.379 0.000 2.024 58 C HN 0.228 nan 8.230 nan 0.000 0.566 59 L N 3.848 125.084 121.223 0.023 0.000 2.358 59 L HA 0.298 4.639 4.340 0.001 0.000 0.274 59 L C 0.237 176.950 176.870 -0.261 0.000 1.136 59 L CA 0.500 55.083 54.840 -0.428 0.000 0.970 59 L CB -0.925 40.736 42.059 -0.663 0.000 1.314 59 L HN 0.321 nan 8.230 nan 0.000 0.427 60 K N 2.456 122.728 120.400 -0.213 0.000 2.480 60 K HA 0.428 4.749 4.320 0.001 0.000 0.258 60 K C -0.910 175.622 176.600 -0.114 0.000 0.990 60 K CA -0.888 55.326 56.287 -0.121 0.000 0.857 60 K CB 1.071 33.526 32.500 -0.075 0.000 1.384 60 K HN 0.201 nan 8.250 nan 0.000 0.446 61 C N 2.030 121.318 119.300 -0.019 0.000 2.590 61 C HA 0.001 4.462 4.460 0.001 0.000 0.411 61 C C 2.173 177.204 174.990 0.070 0.000 1.420 61 C CA 0.526 59.562 59.018 0.031 0.000 1.643 61 C CB -0.492 27.320 27.740 0.120 0.000 2.528 61 C HN 1.002 nan 8.230 nan 0.000 0.606 62 S N 2.676 118.336 115.700 -0.067 0.000 2.387 62 S HA -0.158 4.313 4.470 0.001 0.000 0.230 62 S C 1.421 176.153 174.600 0.220 0.000 1.035 62 S CA 2.465 60.661 58.200 -0.008 0.000 1.014 62 S CB -0.184 62.845 63.200 -0.285 0.000 0.836 62 S HN 0.926 nan 8.310 nan 0.000 0.466 63 D N -0.119 120.423 120.400 0.237 0.000 2.338 63 D HA 0.104 4.745 4.640 0.001 0.000 0.224 63 D C 1.925 178.275 176.300 0.084 0.000 0.967 63 D CA 1.211 55.321 54.000 0.183 0.000 0.896 63 D CB -0.244 40.682 40.800 0.209 0.000 1.028 63 D HN 0.674 nan 8.370 nan 0.000 0.493 64 C N -1.082 118.293 119.300 0.125 0.000 3.038 64 C HA 0.342 4.803 4.460 0.001 0.000 0.279 64 C C 0.715 175.784 174.990 0.131 0.000 1.276 64 C CA -0.338 58.718 59.018 0.063 0.000 1.697 64 C CB -1.600 26.181 27.740 0.068 0.000 2.032 64 C HN 0.402 nan 8.230 nan 0.000 0.636 65 H N -0.558 118.532 119.070 0.033 0.000 2.713 65 H HA -0.155 4.402 4.556 0.001 0.000 0.311 65 H C 0.191 175.529 175.328 0.017 0.000 1.175 65 H CA 0.455 56.516 56.048 0.021 0.000 1.143 65 H CB -1.234 28.543 29.762 0.024 0.000 1.434 65 H HN 0.571 nan 8.280 nan 0.000 0.418 66 V N 2.058 122.046 119.914 0.125 0.000 2.481 66 V HA 0.343 4.463 4.120 0.001 0.000 0.286 66 V C -1.843 174.268 176.094 0.030 0.000 1.042 66 V CA -1.838 60.504 62.300 0.069 0.000 0.928 66 V CB 1.551 33.412 31.823 0.062 0.000 0.986 66 V HN 0.051 nan 8.190 nan 0.000 0.462 67 P HA 0.176 nan 4.420 nan 0.000 0.271 67 P C -0.906 176.372 177.300 -0.036 0.000 1.216 67 P CA 0.062 63.150 63.100 -0.020 0.000 0.771 67 P CB 0.596 32.292 31.700 -0.007 0.000 0.864 68 L N 2.613 123.785 121.223 -0.085 0.000 2.289 68 L HA 0.648 4.989 4.340 0.001 0.000 0.285 68 L C 0.645 177.454 176.870 -0.102 0.000 1.049 68 L CA -0.592 54.190 54.840 -0.096 0.000 0.804 68 L CB 1.249 43.210 42.059 -0.163 0.000 1.195 68 L HN 0.412 nan 8.230 nan 0.000 0.428 69 A N 1.968 124.746 122.820 -0.071 0.000 2.401 69 A HA 0.713 5.034 4.320 0.001 0.000 0.310 69 A C 0.267 177.808 177.584 -0.073 0.000 1.075 69 A CA -0.231 51.765 52.037 -0.069 0.000 0.746 69 A CB 1.716 20.688 19.000 -0.047 0.000 1.277 69 A HN 0.778 nan 8.150 nan 0.000 0.425 70 E N -0.598 119.555 120.200 -0.078 0.000 4.609 70 E HA -0.246 4.105 4.350 0.001 0.000 0.178 70 E C 0.419 176.947 176.600 -0.120 0.000 1.274 70 E CA 2.621 58.973 56.400 -0.081 0.000 2.344 70 E CB -0.812 28.854 29.700 -0.057 0.000 1.833 70 E HN 0.836 nan 8.360 nan 0.000 0.404 71 R N -1.313 119.096 120.500 -0.152 0.000 2.836 71 R HA 0.749 5.090 4.340 0.001 0.000 0.269 71 R C -1.118 174.987 176.300 -0.325 0.000 1.010 71 R CA -0.189 55.749 56.100 -0.269 0.000 0.930 71 R CB 2.330 32.426 30.300 -0.339 0.000 1.218 71 R HN 0.473 nan 8.270 nan 0.000 0.473 72 C N -0.914 118.092 119.300 -0.491 0.000 3.288 72 C HA 0.753 5.214 4.460 0.001 0.000 0.318 72 C C -1.323 173.242 174.990 -0.708 0.000 1.356 72 C CA -1.297 57.452 59.018 -0.448 0.000 1.359 72 C CB 0.739 28.338 27.740 -0.236 0.000 1.688 72 C HN 0.673 nan 8.230 nan 0.000 0.467 73 F N 1.862 121.690 119.950 -0.203 0.000 2.522 73 F HA 0.772 5.300 4.527 0.001 0.000 0.324 73 F C 0.673 176.428 175.800 -0.075 0.000 1.077 73 F CA -0.127 57.664 58.000 -0.348 0.000 0.944 73 F CB 2.148 40.653 39.000 -0.825 0.000 1.175 73 F HN 0.958 nan 8.300 nan 0.000 0.468 74 S N 1.920 117.681 115.700 0.101 0.000 2.541 74 S HA 0.487 4.958 4.470 0.001 0.000 0.271 74 S C -0.662 174.078 174.600 0.234 0.000 1.133 74 S CA -1.048 57.283 58.200 0.220 0.000 0.876 74 S CB 2.207 65.447 63.200 0.067 0.000 1.105 74 S HN 0.862 nan 8.310 nan 0.000 0.470 75 R N 1.442 122.102 120.500 0.267 0.000 2.767 75 R HA 0.494 4.835 4.340 0.001 0.000 0.377 75 R C 0.883 177.211 176.300 0.047 0.000 1.151 75 R CA 0.625 56.746 56.100 0.034 0.000 1.046 75 R CB -0.545 29.693 30.300 -0.103 0.000 1.404 75 R HN 1.456 nan 8.270 nan 0.000 0.580 76 G N 1.328 110.169 108.800 0.068 0.000 2.979 76 G HA2 -0.259 3.702 3.960 0.001 0.000 0.238 76 G HA3 -0.259 3.702 3.960 0.001 0.000 0.238 76 G C 0.502 175.453 174.900 0.084 0.000 1.805 76 G CA 0.063 45.204 45.100 0.068 0.000 1.389 76 G HN 0.278 nan 8.290 nan 0.000 0.517 77 E N 0.665 120.927 120.200 0.104 0.000 2.290 77 E HA 0.300 4.651 4.350 0.001 0.000 0.197 77 E C 0.843 177.506 176.600 0.106 0.000 0.948 77 E CA 0.606 57.064 56.400 0.097 0.000 0.895 77 E CB 0.551 30.302 29.700 0.085 0.000 0.865 77 E HN 0.293 nan 8.360 nan 0.000 0.486 78 S N 0.334 116.096 115.700 0.103 0.000 2.654 78 S HA 0.372 4.843 4.470 0.001 0.000 0.283 78 S C -0.156 174.350 174.600 -0.157 0.000 1.180 78 S CA -0.678 57.504 58.200 -0.030 0.000 1.021 78 S CB 1.870 65.034 63.200 -0.059 0.000 1.018 78 S HN 0.083 nan 8.310 nan 0.000 0.532 79 V N 0.848 120.544 119.914 -0.364 0.000 2.715 79 V HA 0.773 4.894 4.120 0.001 0.000 0.310 79 V C -1.815 173.957 176.094 -0.536 0.000 1.054 79 V CA -0.734 61.382 62.300 -0.307 0.000 0.928 79 V CB 0.965 32.626 31.823 -0.271 0.000 1.007 79 V HN 0.807 nan 8.190 nan 0.000 0.437 80 Y N 2.011 122.406 120.300 0.159 0.000 2.492 80 Y HA 0.646 5.197 4.550 0.001 0.000 0.346 80 Y C 0.702 176.715 175.900 0.189 0.000 0.997 80 Y CA -0.705 57.517 58.100 0.204 0.000 1.025 80 Y CB 1.507 40.178 38.460 0.352 0.000 1.263 80 Y HN 1.184 nan 8.280 nan 0.000 0.454 81 C N 1.689 121.157 119.300 0.280 0.000 2.700 81 C HA 0.195 4.656 4.460 0.001 0.000 0.397 81 C C 1.948 177.022 174.990 0.139 0.000 1.301 81 C CA -0.578 58.571 59.018 0.217 0.000 2.219 81 C CB 0.545 28.371 27.740 0.143 0.000 2.699 81 C HN 1.127 nan 8.230 nan 0.000 0.669 82 K N 0.989 121.377 120.400 -0.019 0.000 2.020 82 K HA -0.195 4.126 4.320 0.001 0.000 0.212 82 K C 1.693 178.228 176.600 -0.108 0.000 1.050 82 K CA 2.730 58.790 56.287 -0.378 0.000 0.929 82 K CB -0.293 32.057 32.500 -0.250 0.000 0.714 82 K HN 0.841 nan 8.250 nan 0.000 0.443 83 D N 1.069 121.501 120.400 0.053 0.000 2.137 83 D HA -0.208 4.433 4.640 0.001 0.000 0.189 83 D C 1.684 178.046 176.300 0.103 0.000 0.998 83 D CA 1.499 55.569 54.000 0.117 0.000 0.839 83 D CB -0.551 40.303 40.800 0.092 0.000 0.962 83 D HN 0.304 nan 8.370 nan 0.000 0.446 84 D N -0.610 119.845 120.400 0.093 0.000 2.219 84 D HA -0.117 4.524 4.640 0.001 0.000 0.205 84 D C 1.904 178.183 176.300 -0.036 0.000 0.970 84 D CA 0.187 54.227 54.000 0.066 0.000 0.851 84 D CB -0.300 40.596 40.800 0.160 0.000 0.943 84 D HN 0.181 nan 8.370 nan 0.000 0.488 85 F N 0.323 120.177 119.950 -0.161 0.000 2.171 85 F HA -0.183 4.345 4.527 0.001 0.000 0.300 85 F C 1.818 177.503 175.800 -0.192 0.000 1.090 85 F CA 1.123 58.970 58.000 -0.255 0.000 1.293 85 F CB -0.075 38.692 39.000 -0.389 0.000 1.013 85 F HN -0.186 nan 8.300 nan 0.000 0.486 86 F N 0.555 120.501 119.950 -0.006 0.000 2.335 86 F HA 0.070 4.597 4.527 0.001 0.000 0.296 86 F C 2.192 177.922 175.800 -0.117 0.000 1.091 86 F CA 0.857 58.830 58.000 -0.045 0.000 1.399 86 F CB -0.817 38.200 39.000 0.028 0.000 1.067 86 F HN -0.173 nan 8.300 nan 0.000 0.520 87 K N -0.224 120.209 120.400 0.055 0.000 2.097 87 K HA -0.146 4.175 4.320 0.001 0.000 0.206 87 K C 2.244 178.729 176.600 -0.191 0.000 1.049 87 K CA 1.169 57.432 56.287 -0.040 0.000 0.933 87 K CB 0.003 32.483 32.500 -0.033 0.000 0.717 87 K HN 0.074 nan 8.250 nan 0.000 0.442 88 R N -0.740 119.521 120.500 -0.398 0.000 2.064 88 R HA 0.039 4.380 4.340 0.001 0.000 0.221 88 R C 1.098 176.880 176.300 -0.863 0.000 1.136 88 R CA 1.031 56.675 56.100 -0.760 0.000 0.980 88 R CB 0.172 29.723 30.300 -1.248 0.000 0.876 88 R HN 0.078 nan 8.270 nan 0.000 0.437 89 F N -0.026 119.640 119.950 -0.473 0.000 2.704 89 F HA 0.387 4.915 4.527 0.002 0.000 0.304 89 F C 1.226 176.883 175.800 -0.239 0.000 1.094 89 F CA -0.093 57.633 58.000 -0.458 0.000 1.275 89 F CB 0.115 38.605 39.000 -0.851 0.000 1.073 89 F HN 0.043 nan 8.300 nan 0.000 0.586 90 G N 0.110 108.917 108.800 0.012 0.000 2.653 90 G HA2 0.250 4.211 3.960 0.001 0.000 0.265 90 G HA3 0.250 4.211 3.960 0.001 0.000 0.265 90 G C -0.019 174.920 174.900 0.064 0.000 1.237 90 G CA -0.425 44.760 45.100 0.142 0.000 0.946 90 G HN 0.021 nan 8.290 nan 0.000 0.522 91 T N 1.599 116.221 114.554 0.113 0.000 2.934 91 T HA 0.152 4.503 4.350 0.001 0.000 0.306 91 T C 0.344 174.978 174.700 -0.110 0.000 1.042 91 T CA 0.214 62.332 62.100 0.029 0.000 1.145 91 T CB 0.473 69.418 68.868 0.128 0.000 0.982 91 T HN 0.199 nan 8.240 nan 0.000 0.544 92 K N 1.556 121.886 120.400 -0.118 0.000 2.130 92 K HA 0.262 4.583 4.320 0.001 0.000 0.268 92 K C 0.220 176.679 176.600 -0.235 0.000 0.983 92 K CA -0.911 55.289 56.287 -0.145 0.000 0.893 92 K CB 1.208 33.656 32.500 -0.086 0.000 1.066 92 K HN 0.776 nan 8.250 nan 0.000 0.450 93 C N 2.868 121.994 119.300 -0.289 0.000 2.592 93 C HA 0.137 4.598 4.460 0.001 0.000 0.408 93 C C 1.941 176.788 174.990 -0.237 0.000 1.436 93 C CA 0.075 58.882 59.018 -0.351 0.000 1.595 93 C CB -1.318 26.210 27.740 -0.353 0.000 2.487 93 C HN 0.860 nan 8.230 nan 0.000 0.610 94 A N 5.011 127.606 122.820 -0.376 0.000 2.024 94 A HA 0.060 4.381 4.320 0.001 0.000 0.220 94 A C 2.224 179.730 177.584 -0.131 0.000 1.164 94 A CA 2.254 54.112 52.037 -0.299 0.000 0.643 94 A CB -0.629 18.046 19.000 -0.542 0.000 0.806 94 A HN 1.349 nan 8.150 nan 0.000 0.451 95 A N -0.522 122.288 122.820 -0.017 0.000 1.831 95 A HA -0.103 4.218 4.320 0.001 0.000 0.213 95 A C 2.368 179.972 177.584 0.033 0.000 1.223 95 A CA 1.610 53.692 52.037 0.074 0.000 0.604 95 A CB -1.301 17.800 19.000 0.169 0.000 0.878 95 A HN 1.225 nan 8.150 nan 0.000 0.450 96 C N -3.059 116.273 119.300 0.053 0.000 2.618 96 C HA 0.311 4.772 4.460 0.001 0.000 0.264 96 C C 1.054 176.065 174.990 0.035 0.000 1.334 96 C CA 0.554 59.607 59.018 0.059 0.000 1.731 96 C CB -0.397 27.407 27.740 0.107 0.000 1.852 96 C HN 0.619 nan 8.230 nan 0.000 0.566 97 Q N -0.281 119.520 119.800 0.001 0.000 2.416 97 Q HA -0.174 4.167 4.340 0.001 0.000 0.235 97 Q C -0.078 175.913 176.000 -0.015 0.000 0.773 97 Q CA 1.107 56.896 55.803 -0.022 0.000 1.286 97 Q CB -1.914 26.813 28.738 -0.019 0.000 1.556 97 Q HN 0.816 nan 8.270 nan 0.000 0.650 98 L N -0.155 121.089 121.223 0.035 0.000 2.421 98 L HA 0.582 4.923 4.340 0.001 0.000 0.263 98 L C 1.300 178.181 176.870 0.017 0.000 1.122 98 L CA -0.075 54.795 54.840 0.049 0.000 0.804 98 L CB 0.754 42.890 42.059 0.128 0.000 1.150 98 L HN 0.102 nan 8.230 nan 0.000 0.457 99 G N 1.775 110.571 108.800 -0.006 0.000 2.390 99 G HA2 0.514 4.475 3.960 0.001 0.000 0.270 99 G HA3 0.514 4.475 3.960 0.001 0.000 0.270 99 G C -0.501 174.394 174.900 -0.008 0.000 1.211 99 G CA -0.465 44.613 45.100 -0.037 0.000 0.842 99 G HN 0.441 nan 8.290 nan 0.000 0.519 100 I N 4.410 124.928 120.570 -0.087 0.000 2.339 100 I HA 0.278 4.449 4.170 0.001 0.000 0.290 100 I C -1.859 174.261 176.117 0.006 0.000 0.994 100 I CA -2.145 59.086 61.300 -0.114 0.000 1.191 100 I CB 2.476 40.192 38.000 -0.474 0.000 1.343 100 I HN 0.329 nan 8.210 nan 0.000 0.458 101 P HA 0.255 nan 4.420 nan 0.000 0.276 101 P C -2.408 174.820 177.300 -0.119 0.000 1.244 101 P CA -1.699 61.337 63.100 -0.108 0.000 0.801 101 P CB 0.611 32.296 31.700 -0.025 0.000 1.006 102 P HA -0.133 nan 4.420 nan 0.000 0.221 102 P C 1.665 178.877 177.300 -0.146 0.000 1.145 102 P CA 1.657 64.562 63.100 -0.325 0.000 0.795 102 P CB -0.341 31.091 31.700 -0.447 0.000 0.775 103 T N -1.927 112.564 114.554 -0.105 0.000 2.962 103 T HA -0.124 4.227 4.350 0.001 0.000 0.270 103 T C 0.833 175.535 174.700 0.003 0.000 1.088 103 T CA 0.690 62.769 62.100 -0.035 0.000 1.127 103 T CB -0.455 68.404 68.868 -0.014 0.000 0.883 103 T HN 0.130 nan 8.240 nan 0.000 0.493 104 Q N 1.461 121.279 119.800 0.029 0.000 2.257 104 Q HA 0.461 4.802 4.340 0.001 0.000 0.255 104 Q C -0.490 175.542 176.000 0.052 0.000 0.920 104 Q CA -0.720 55.114 55.803 0.051 0.000 0.927 104 Q CB 1.703 30.488 28.738 0.078 0.000 1.229 104 Q HN 0.340 nan 8.270 nan 0.000 0.433 105 V N 2.674 122.612 119.914 0.040 0.000 2.614 105 V HA 0.623 4.744 4.120 0.001 0.000 0.291 105 V C -0.156 175.948 176.094 0.017 0.000 1.049 105 V CA -0.238 62.077 62.300 0.025 0.000 1.038 105 V CB 0.763 32.592 31.823 0.010 0.000 0.980 105 V HN 0.562 nan 8.190 nan 0.000 0.481 106 V N 2.548 122.452 119.914 -0.018 0.000 3.167 106 V HA 0.783 4.904 4.120 0.001 0.000 0.310 106 V C -0.467 175.555 176.094 -0.120 0.000 1.207 106 V CA -1.275 60.986 62.300 -0.064 0.000 1.059 106 V CB 2.208 33.959 31.823 -0.120 0.000 1.079 106 V HN 1.022 nan 8.190 nan 0.000 0.446 107 R N 1.195 121.581 120.500 -0.190 0.000 2.664 107 R HA 0.747 5.088 4.340 0.001 0.000 0.286 107 R C -0.680 175.496 176.300 -0.206 0.000 0.967 107 R CA -0.628 55.209 56.100 -0.439 0.000 0.933 107 R CB 2.295 31.902 30.300 -1.154 0.000 1.146 107 R HN 1.064 nan 8.270 nan 0.000 0.468 108 R N -0.624 119.777 120.500 -0.166 0.000 2.771 108 R HA 0.809 5.150 4.340 0.001 0.000 0.274 108 R C -1.579 174.895 176.300 0.290 0.000 0.987 108 R CA -0.935 55.251 56.100 0.143 0.000 0.908 108 R CB 1.972 32.323 30.300 0.084 0.000 1.213 108 R HN 0.545 nan 8.270 nan 0.000 0.468 109 A N 2.252 125.388 122.820 0.525 0.000 2.375 109 A HA 0.421 4.742 4.320 0.001 0.000 0.291 109 A C -0.157 177.677 177.584 0.417 0.000 1.160 109 A CA -0.433 51.934 52.037 0.550 0.000 0.747 109 A CB 1.012 20.465 19.000 0.756 0.000 1.170 109 A HN 1.019 nan 8.150 nan 0.000 0.458 110 Q N 0.449 120.385 119.800 0.226 0.000 1.881 110 Q HA -0.248 4.093 4.340 0.001 0.000 0.372 110 Q C -0.363 175.634 176.000 -0.005 0.000 0.737 110 Q CA 1.929 57.785 55.803 0.087 0.000 0.914 110 Q CB -0.757 28.029 28.738 0.081 0.000 2.970 110 Q HN 0.762 nan 8.270 nan 0.000 0.753 111 D N -0.153 120.131 120.400 -0.192 0.000 2.388 111 D HA 0.253 4.894 4.640 0.001 0.000 0.221 111 D C -0.812 175.286 176.300 -0.337 0.000 1.133 111 D CA 0.215 54.061 54.000 -0.256 0.000 0.831 111 D CB 0.020 40.638 40.800 -0.304 0.000 0.962 111 D HN -0.017 nan 8.370 nan 0.000 0.502 112 F N 0.131 120.098 119.950 0.029 0.000 2.399 112 F HA 0.398 4.926 4.527 0.002 0.000 0.334 112 F C 0.632 176.318 175.800 -0.189 0.000 1.097 112 F CA -0.899 57.039 58.000 -0.103 0.000 1.076 112 F CB 1.320 40.295 39.000 -0.042 0.000 1.162 112 F HN -0.381 nan 8.300 nan 0.000 0.495 113 V N 3.118 122.897 119.914 -0.226 0.000 2.715 113 V HA 0.502 4.622 4.120 0.001 0.000 0.310 113 V C -1.203 174.533 176.094 -0.597 0.000 1.054 113 V CA -1.019 61.118 62.300 -0.272 0.000 0.928 113 V CB 1.993 33.678 31.823 -0.230 0.000 1.007 113 V HN 0.582 nan 8.190 nan 0.000 0.437 114 Y N 1.255 121.483 120.300 -0.120 0.000 2.492 114 Y HA 0.493 5.044 4.550 0.002 0.000 0.346 114 Y C 0.215 176.001 175.900 -0.190 0.000 0.997 114 Y CA -0.859 57.172 58.100 -0.114 0.000 1.025 114 Y CB 1.327 39.854 38.460 0.110 0.000 1.263 114 Y HN 0.662 nan 8.280 nan 0.000 0.454 115 H N 2.323 121.366 119.070 -0.045 0.000 2.948 115 H HA 0.009 4.566 4.556 0.002 0.000 0.351 115 H C 1.029 176.295 175.328 -0.104 0.000 1.079 115 H CA 0.314 56.272 56.048 -0.149 0.000 1.407 115 H CB 0.844 30.330 29.762 -0.460 0.000 1.373 115 H HN 0.710 nan 8.280 nan 0.000 0.605 116 L N 1.551 122.846 121.223 0.120 0.000 1.997 116 L HA -0.309 4.032 4.340 0.001 0.000 0.216 116 L C 2.621 179.558 176.870 0.112 0.000 1.074 116 L CA 1.751 56.652 54.840 0.102 0.000 0.763 116 L CB -0.660 41.467 42.059 0.114 0.000 0.890 116 L HN 0.840 nan 8.230 nan 0.000 0.434 117 H N -1.672 117.457 119.070 0.099 0.000 2.546 117 H HA -0.049 4.508 4.556 0.001 0.000 0.277 117 H C 1.815 177.192 175.328 0.081 0.000 1.004 117 H CA 1.192 57.277 56.048 0.061 0.000 1.231 117 H CB -0.444 29.322 29.762 0.007 0.000 1.382 117 H HN 0.402 nan 8.280 nan 0.000 0.580 118 C N 0.251 119.412 119.300 -0.232 0.000 2.906 118 C HA 0.179 4.640 4.460 0.001 0.000 0.274 118 C C 0.771 175.780 174.990 0.030 0.000 1.257 118 C CA -0.628 58.349 59.018 -0.068 0.000 1.695 118 C CB -1.516 26.209 27.740 -0.025 0.000 1.958 118 C HN 0.410 nan 8.230 nan 0.000 0.619 119 F N 3.009 122.872 119.950 -0.146 0.000 2.541 119 F HA 0.606 5.134 4.527 0.001 0.000 0.351 119 F C 0.362 176.000 175.800 -0.270 0.000 1.209 119 F CA -0.561 57.249 58.000 -0.318 0.000 1.277 119 F CB -0.505 38.335 39.000 -0.267 0.000 1.632 119 F HN 0.201 nan 8.300 nan 0.000 0.619 120 A N 3.385 125.970 122.820 -0.391 0.000 2.539 120 A HA 0.474 4.795 4.320 0.001 0.000 0.296 120 A C -1.063 176.335 177.584 -0.311 0.000 1.073 120 A CA -0.774 51.096 52.037 -0.277 0.000 0.700 120 A CB 0.677 19.607 19.000 -0.117 0.000 1.296 120 A HN 0.574 nan 8.150 nan 0.000 0.405 121 C N 1.815 120.976 119.300 -0.231 0.000 2.633 121 C HA 0.242 4.703 4.460 0.001 0.000 0.415 121 C C 1.908 176.835 174.990 -0.105 0.000 1.393 121 C CA 0.528 59.450 59.018 -0.159 0.000 1.700 121 C CB -0.631 27.055 27.740 -0.090 0.000 2.541 121 C HN 0.944 nan 8.230 nan 0.000 0.603 122 V N 6.316 126.176 119.914 -0.090 0.000 2.913 122 V HA -0.067 4.054 4.120 0.001 0.000 0.260 122 V C 1.681 177.751 176.094 -0.039 0.000 1.098 122 V CA 2.357 64.621 62.300 -0.059 0.000 1.121 122 V CB 0.030 31.823 31.823 -0.051 0.000 0.714 122 V HN 0.926 nan 8.190 nan 0.000 0.487 123 V N -0.138 119.756 119.914 -0.034 0.000 2.341 123 V HA -0.143 3.978 4.120 0.001 0.000 0.240 123 V C 2.479 178.559 176.094 -0.025 0.000 1.035 123 V CA 1.783 64.068 62.300 -0.026 0.000 1.033 123 V CB -0.414 31.397 31.823 -0.021 0.000 0.678 123 V HN 0.789 nan 8.190 nan 0.000 0.464 124 C N -1.053 118.232 119.300 -0.025 0.000 2.673 124 C HA 0.291 4.752 4.460 0.001 0.000 0.264 124 C C 1.433 176.407 174.990 -0.026 0.000 1.304 124 C CA -0.502 58.503 59.018 -0.022 0.000 1.727 124 C CB -0.520 27.210 27.740 -0.016 0.000 1.932 124 C HN 0.621 nan 8.230 nan 0.000 0.563 125 K N -0.381 119.996 120.400 -0.038 0.000 3.547 125 K HA -0.246 4.075 4.320 0.001 0.000 0.309 125 K C 0.268 176.843 176.600 -0.041 0.000 1.324 125 K CA 1.403 57.666 56.287 -0.039 0.000 0.988 125 K CB -1.956 30.530 32.500 -0.023 0.000 1.261 125 K HN 0.838 nan 8.250 nan 0.000 0.444 126 R N 2.331 122.805 120.500 -0.044 0.000 2.522 126 R HA 0.061 4.402 4.340 0.001 0.000 0.284 126 R C 0.136 176.395 176.300 -0.068 0.000 1.032 126 R CA 0.217 56.292 56.100 -0.041 0.000 1.049 126 R CB 0.443 30.724 30.300 -0.032 0.000 0.956 126 R HN 0.194 nan 8.270 nan 0.000 0.422 127 Q N 4.068 123.843 119.800 -0.041 0.000 2.297 127 Q HA 0.112 4.453 4.340 0.001 0.000 0.267 127 Q C -0.531 175.441 176.000 -0.047 0.000 1.006 127 Q CA -0.136 55.645 55.803 -0.036 0.000 0.896 127 Q CB 0.735 29.481 28.738 0.013 0.000 1.186 127 Q HN 0.525 nan 8.270 nan 0.000 0.392 128 L N 2.086 123.251 121.223 -0.097 0.000 2.439 128 L HA 0.643 4.984 4.340 0.001 0.000 0.261 128 L C -0.016 176.902 176.870 0.081 0.000 1.153 128 L CA -0.579 54.212 54.840 -0.083 0.000 0.808 128 L CB 1.107 42.944 42.059 -0.370 0.000 1.126 128 L HN 0.652 nan 8.230 nan 0.000 0.460 129 A N 0.271 123.139 122.820 0.079 0.000 2.479 129 A HA 0.671 4.992 4.320 0.001 0.000 0.296 129 A C -0.473 177.168 177.584 0.095 0.000 1.121 129 A CA -0.579 51.507 52.037 0.081 0.000 0.743 129 A CB 1.251 20.280 19.000 0.048 0.000 1.323 129 A HN 0.608 nan 8.150 nan 0.000 0.415 130 T N 1.016 115.609 114.554 0.065 0.000 2.867 130 T HA 0.420 4.771 4.350 0.001 0.000 0.297 130 T C 1.416 176.156 174.700 0.067 0.000 0.989 130 T CA 1.586 63.724 62.100 0.062 0.000 1.159 130 T CB 0.425 69.311 68.868 0.030 0.000 0.928 130 T HN 2.188 nan 8.240 nan 0.000 0.538 131 G N 3.143 111.995 108.800 0.086 0.000 2.217 131 G HA2 -0.212 3.749 3.960 0.001 0.000 0.246 131 G HA3 -0.212 3.749 3.960 0.001 0.000 0.246 131 G C -0.101 174.851 174.900 0.086 0.000 0.990 131 G CA -0.317 44.826 45.100 0.071 0.000 0.627 131 G HN 0.686 nan 8.290 nan 0.000 0.522 132 D N 1.728 122.197 120.400 0.115 0.000 2.425 132 D HA 0.388 5.029 4.640 0.001 0.000 0.247 132 D C 0.696 177.111 176.300 0.192 0.000 1.147 132 D CA 0.333 54.405 54.000 0.121 0.000 0.879 132 D CB 0.628 41.485 40.800 0.094 0.000 1.179 132 D HN 0.516 nan 8.370 nan 0.000 0.456 133 E N 1.679 121.949 120.200 0.116 0.000 2.259 133 E HA 0.365 4.716 4.350 0.001 0.000 0.281 133 E C -0.350 176.324 176.600 0.122 0.000 1.037 133 E CA -0.279 56.147 56.400 0.043 0.000 0.854 133 E CB 0.603 30.291 29.700 -0.020 0.000 1.051 133 E HN 0.329 nan 8.360 nan 0.000 0.409 134 F N 0.712 120.562 119.950 -0.166 0.000 2.715 134 F HA 0.563 5.091 4.527 0.001 0.000 0.318 134 F C -1.714 173.909 175.800 -0.294 0.000 1.141 134 F CA -1.290 56.636 58.000 -0.124 0.000 0.950 134 F CB 0.952 39.862 39.000 -0.151 0.000 1.374 134 F HN 0.207 nan 8.300 nan 0.000 0.477 135 Y N 1.463 121.729 120.300 -0.057 0.000 2.393 135 Y HA 0.597 5.148 4.550 0.001 0.000 0.341 135 Y C -0.764 175.178 175.900 0.070 0.000 0.988 135 Y CA -1.085 56.903 58.100 -0.186 0.000 1.078 135 Y CB 2.069 40.392 38.460 -0.228 0.000 1.203 135 Y HN 0.702 nan 8.280 nan 0.000 0.453 136 L N 5.036 126.331 121.223 0.119 0.000 2.260 136 L HA 0.375 4.716 4.340 0.001 0.000 0.289 136 L C -0.613 176.377 176.870 0.201 0.000 1.057 136 L CA -0.400 54.577 54.840 0.229 0.000 0.811 136 L CB 0.013 42.230 42.059 0.262 0.000 1.184 136 L HN 0.568 nan 8.230 nan 0.000 0.429 137 M N 2.612 122.316 119.600 0.173 0.000 2.114 137 M HA 0.140 4.620 4.480 0.001 0.000 0.293 137 M C 1.089 177.464 176.300 0.125 0.000 1.201 137 M CA 0.020 55.405 55.300 0.143 0.000 1.107 137 M CB 0.329 32.987 32.600 0.096 0.000 1.405 137 M HN 0.596 nan 8.290 nan 0.000 0.486 138 E N 0.694 120.961 120.200 0.112 0.000 2.482 138 E HA -0.108 4.242 4.350 0.001 0.000 0.196 138 E C 0.246 176.907 176.600 0.101 0.000 1.047 138 E CA 0.676 57.152 56.400 0.126 0.000 0.869 138 E CB 0.097 29.858 29.700 0.102 0.000 0.836 138 E HN 0.547 nan 8.360 nan 0.000 0.520 139 D N -1.153 119.262 120.400 0.026 0.000 2.501 139 D HA 0.041 4.682 4.640 0.001 0.000 0.226 139 D C 0.443 176.613 176.300 -0.217 0.000 1.198 139 D CA 0.649 54.627 54.000 -0.038 0.000 0.830 139 D CB 0.218 41.004 40.800 -0.023 0.000 1.014 139 D HN 0.114 nan 8.370 nan 0.000 0.496 140 S N -0.298 115.129 115.700 -0.454 0.000 2.427 140 S HA -0.262 4.209 4.470 0.001 0.000 0.253 140 S C 0.417 174.891 174.600 -0.210 0.000 1.246 140 S CA 0.329 58.084 58.200 -0.741 0.000 1.421 140 S CB -1.728 60.940 63.200 -0.886 0.000 1.769 140 S HN 0.480 nan 8.310 nan 0.000 0.620 141 R N 0.934 121.373 120.500 -0.100 0.000 2.491 141 R HA 0.580 4.921 4.340 0.001 0.000 0.283 141 R C -0.136 176.151 176.300 -0.020 0.000 1.072 141 R CA 0.348 56.422 56.100 -0.043 0.000 1.048 141 R CB 0.349 30.637 30.300 -0.020 0.000 0.983 141 R HN 0.486 nan 8.270 nan 0.000 0.450 142 L N 3.655 124.821 121.223 -0.095 0.000 2.307 142 L HA 0.505 4.846 4.340 0.001 0.000 0.284 142 L C -0.813 176.023 176.870 -0.056 0.000 1.023 142 L CA -0.914 53.849 54.840 -0.129 0.000 0.810 142 L CB 1.895 43.644 42.059 -0.517 0.000 1.231 142 L HN 0.310 nan 8.230 nan 0.000 0.423 143 V N 1.728 121.699 119.914 0.096 0.000 2.525 143 V HA 0.223 4.344 4.120 0.001 0.000 0.299 143 V C 0.147 176.371 176.094 0.217 0.000 1.034 143 V CA -1.000 61.377 62.300 0.128 0.000 0.863 143 V CB 1.836 33.772 31.823 0.188 0.000 0.999 143 V HN 1.022 nan 8.190 nan 0.000 0.423 144 C N 3.897 123.273 119.300 0.127 0.000 2.727 144 C HA 0.265 4.726 4.460 0.001 0.000 0.401 144 C C 2.068 177.207 174.990 0.249 0.000 1.294 144 C CA -0.304 58.811 59.018 0.162 0.000 2.134 144 C CB 0.184 27.964 27.740 0.066 0.000 2.724 144 C HN 1.010 nan 8.230 nan 0.000 0.677 145 K N 1.508 122.058 120.400 0.250 0.000 2.032 145 K HA -0.143 4.178 4.320 0.001 0.000 0.209 145 K C 2.244 178.978 176.600 0.223 0.000 1.048 145 K CA 2.234 58.711 56.287 0.317 0.000 0.927 145 K CB -0.799 31.823 32.500 0.204 0.000 0.712 145 K HN 0.933 nan 8.250 nan 0.000 0.441 146 A N 1.078 123.979 122.820 0.135 0.000 2.076 146 A HA -0.150 4.171 4.320 0.001 0.000 0.220 146 A C 1.327 178.949 177.584 0.064 0.000 1.160 146 A CA 1.830 53.917 52.037 0.084 0.000 0.653 146 A CB -0.140 18.892 19.000 0.055 0.000 0.801 146 A HN 0.334 nan 8.150 nan 0.000 0.455 147 D N -2.927 117.519 120.400 0.076 0.000 2.398 147 D HA 0.087 4.728 4.640 0.001 0.000 0.210 147 D C 1.096 177.401 176.300 0.009 0.000 1.094 147 D CA -0.039 53.979 54.000 0.030 0.000 0.839 147 D CB -0.036 40.778 40.800 0.024 0.000 0.963 147 D HN 0.551 nan 8.370 nan 0.000 0.506 148 Y N 2.653 122.897 120.300 -0.093 0.000 2.181 148 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 148 Y C 2.282 178.039 175.900 -0.238 0.000 1.146 148 Y CA 1.945 59.891 58.100 -0.257 0.000 1.164 148 Y CB 0.058 38.130 38.460 -0.648 0.000 0.982 148 Y HN -0.013 nan 8.280 nan 0.000 0.515 149 E N -0.761 119.243 120.200 -0.328 0.000 2.097 149 E HA -0.240 4.111 4.350 0.001 0.000 0.196 149 E C 1.824 178.238 176.600 -0.311 0.000 1.000 149 E CA 2.162 58.355 56.400 -0.345 0.000 0.804 149 E CB -0.653 28.959 29.700 -0.147 0.000 0.740 149 E HN 0.468 nan 8.360 nan 0.000 0.454 150 T N 1.100 115.530 114.554 -0.207 0.000 2.652 150 T HA -0.131 4.220 4.350 0.001 0.000 0.267 150 T C 1.995 176.585 174.700 -0.182 0.000 1.039 150 T CA 2.093 64.102 62.100 -0.151 0.000 1.153 150 T CB -0.445 68.370 68.868 -0.088 0.000 0.863 150 T HN 0.458 nan 8.240 nan 0.000 0.428 151 A N 1.868 124.560 122.820 -0.214 0.000 1.969 151 A HA -0.092 4.229 4.320 0.001 0.000 0.218 151 A C 2.149 179.589 177.584 -0.240 0.000 1.169 151 A CA 1.905 53.834 52.037 -0.180 0.000 0.635 151 A CB -0.469 18.471 19.000 -0.101 0.000 0.810 151 A HN 0.707 nan 8.150 nan 0.000 0.445 152 K N -0.183 119.952 120.400 -0.441 0.000 2.228 152 K HA -0.093 4.228 4.320 0.001 0.000 0.202 152 K C 1.977 178.441 176.600 -0.226 0.000 1.051 152 K CA 1.292 57.353 56.287 -0.376 0.000 0.960 152 K CB -0.315 31.812 32.500 -0.621 0.000 0.743 152 K HN 0.500 nan 8.250 nan 0.000 0.458 153 Q N 1.121 120.794 119.800 -0.212 0.000 2.061 153 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 153 Q C 0.887 176.828 176.000 -0.097 0.000 0.984 153 Q CA 1.614 57.337 55.803 -0.133 0.000 0.846 153 Q CB -0.323 28.342 28.738 -0.121 0.000 0.902 153 Q HN 0.467 nan 8.270 nan 0.000 0.421 263 T N 5.407 120.046 114.554 0.142 0.000 2.772 263 T HA 0.617 4.968 4.350 0.001 0.000 0.288 263 T C -2.306 172.227 174.700 -0.279 0.000 0.994 263 T CA -1.091 60.998 62.100 -0.018 0.000 0.951 263 T CB 2.249 71.110 68.868 -0.012 0.000 0.933 263 T HN 0.440 nan 8.240 nan 0.000 0.447 264 P HA 0.429 nan 4.420 nan 0.000 0.272 264 P C -0.731 176.121 177.300 -0.748 0.000 1.223 264 P CA -0.405 62.030 63.100 -1.108 0.000 0.784 264 P CB 0.837 32.012 31.700 -0.876 0.000 0.923 265 M N 0.105 119.175 119.600 -0.883 0.000 2.833 265 M HA 0.333 4.814 4.480 0.001 0.000 0.270 265 M C -1.449 174.502 176.300 -0.582 0.000 1.209 265 M CA -0.949 53.921 55.300 -0.718 0.000 0.826 265 M CB 2.394 34.433 32.600 -0.935 0.000 1.657 265 M HN -0.089 nan 8.290 nan 0.000 0.492 266 V N 1.055 120.834 119.914 -0.226 0.000 2.588 266 V HA 0.692 4.813 4.120 0.001 0.000 0.304 266 V C -0.260 175.997 176.094 0.272 0.000 1.042 266 V CA -1.005 61.311 62.300 0.027 0.000 0.877 266 V CB 1.768 33.586 31.823 -0.009 0.000 0.996 266 V HN 0.926 nan 8.190 nan 0.000 0.425 267 A N 3.699 126.787 122.820 0.445 0.000 2.491 267 A HA 0.680 5.001 4.320 0.001 0.000 0.261 267 A C 0.666 178.371 177.584 0.200 0.000 1.101 267 A CA 0.477 52.790 52.037 0.461 0.000 0.772 267 A CB 0.054 19.273 19.000 0.365 0.000 1.043 267 A HN 1.394 nan 8.150 nan 0.000 0.501 268 A N 3.095 125.992 122.820 0.128 0.000 2.287 268 A HA 0.602 4.923 4.320 0.001 0.000 0.273 268 A C 0.883 178.446 177.584 -0.035 0.000 1.091 268 A CA -0.249 51.808 52.037 0.033 0.000 0.817 268 A CB 0.116 19.128 19.000 0.021 0.000 1.069 268 A HN 0.890 nan 8.150 nan 0.000 0.492 269 S N 1.478 117.162 115.700 -0.027 0.000 2.584 269 S HA 0.383 4.854 4.470 0.001 0.000 0.270 269 S C -2.171 172.384 174.600 -0.075 0.000 1.346 269 S CA -0.538 57.637 58.200 -0.042 0.000 1.018 269 S CB -0.040 63.148 63.200 -0.021 0.000 0.899 269 S HN 0.616 nan 8.310 nan 0.000 0.542 270 P HA 0.198 nan 4.420 nan 0.000 0.269 270 P C -0.763 176.505 177.300 -0.053 0.000 1.215 270 P CA -0.267 62.779 63.100 -0.089 0.000 0.780 270 P CB 0.269 31.930 31.700 -0.064 0.000 0.898 271 E N 0.238 120.410 120.200 -0.047 0.000 2.367 271 E HA 0.462 4.813 4.350 0.001 0.000 0.273 271 E C -0.665 175.930 176.600 -0.008 0.000 0.903 271 E CA -1.310 55.075 56.400 -0.025 0.000 0.764 271 E CB 1.145 30.831 29.700 -0.023 0.000 1.252 271 E HN 0.107 nan 8.360 nan 0.000 0.446 272 R N 1.890 122.385 120.500 -0.007 0.000 2.494 272 R HA -0.039 4.302 4.340 0.001 0.000 0.291 272 R C -0.192 176.112 176.300 0.008 0.000 0.953 272 R CA 0.225 56.325 56.100 -0.002 0.000 1.098 272 R CB -0.475 29.811 30.300 -0.023 0.000 0.911 272 R HN 0.659 nan 8.270 nan 0.000 0.407 273 H N 1.821 120.846 119.070 -0.075 0.000 2.646 273 H HA 0.064 4.620 4.556 0.001 0.000 0.325 273 H C 0.025 175.294 175.328 -0.098 0.000 1.075 273 H CA -0.656 55.338 56.048 -0.090 0.000 1.421 273 H CB 0.733 30.431 29.762 -0.107 0.000 1.461 273 H HN 0.575 nan 8.280 nan 0.000 0.525 274 D N 2.585 122.645 120.400 -0.566 0.000 2.460 274 D HA 0.130 4.771 4.640 0.001 0.000 0.229 274 D C 1.471 177.459 176.300 -0.520 0.000 1.170 274 D CA 0.106 53.861 54.000 -0.409 0.000 0.827 274 D CB -0.395 40.294 40.800 -0.184 0.000 0.973 274 D HN 0.865 nan 8.370 nan 0.000 0.496 275 G N 0.081 108.261 108.800 -1.033 0.000 2.352 275 G HA2 -0.095 3.865 3.960 0.001 0.000 0.295 275 G HA3 -0.095 3.865 3.960 0.001 0.000 0.295 275 G C 0.999 175.779 174.900 -0.201 0.000 0.991 275 G CA 0.376 45.120 45.100 -0.592 0.000 0.796 275 G HN 1.484 nan 8.290 nan 0.000 0.511 276 G N -2.461 106.241 108.800 -0.163 0.000 2.455 276 G HA2 0.163 4.124 3.960 0.001 0.000 0.169 276 G HA3 0.163 4.124 3.960 0.001 0.000 0.169 276 G C -0.189 174.692 174.900 -0.033 0.000 1.074 276 G CA 0.084 45.167 45.100 -0.029 0.000 0.796 276 G HN 1.363 nan 8.290 nan 0.000 0.489 277 L N 0.577 121.766 121.223 -0.056 0.000 2.307 277 L HA 0.707 5.048 4.340 0.001 0.000 0.282 277 L C 0.662 177.514 176.870 -0.031 0.000 1.051 277 L CA -0.957 53.856 54.840 -0.044 0.000 0.804 277 L CB 1.612 43.633 42.059 -0.063 0.000 1.197 277 L HN 0.436 nan 8.230 nan 0.000 0.431 278 Q N 3.444 123.232 119.800 -0.022 0.000 2.286 278 Q HA 0.572 4.913 4.340 0.001 0.000 0.267 278 Q C -1.140 174.847 176.000 -0.022 0.000 1.028 278 Q CA 0.041 55.832 55.803 -0.019 0.000 0.901 278 Q CB 0.701 29.427 28.738 -0.022 0.000 1.183 278 Q HN 0.799 nan 8.270 nan 0.000 0.392 279 A N 4.873 127.678 122.820 -0.025 0.000 2.435 279 A HA 0.570 4.891 4.320 0.001 0.000 0.304 279 A C -1.222 176.348 177.584 -0.024 0.000 1.064 279 A CA -0.988 51.034 52.037 -0.025 0.000 0.727 279 A CB 1.432 20.416 19.000 -0.027 0.000 1.284 279 A HN 0.850 nan 8.150 nan 0.000 0.415 280 N N 2.851 121.539 118.700 -0.020 0.000 2.419 280 N HA 0.501 5.242 4.740 0.001 0.000 0.277 280 N C -2.443 173.056 175.510 -0.017 0.000 1.006 280 N CA -0.719 52.321 53.050 -0.018 0.000 0.923 280 N CB 1.337 39.815 38.487 -0.015 0.000 1.140 280 N HN 0.568 nan 8.380 nan 0.000 0.488 281 P HA 0.173 nan 4.420 nan 0.000 0.275 281 P C -0.618 176.674 177.300 -0.013 0.000 1.227 281 P CA -0.297 62.793 63.100 -0.016 0.000 0.781 281 P CB 1.027 32.716 31.700 -0.018 0.000 0.906 282 V N 3.110 123.017 119.914 -0.011 0.000 2.277 282 V HA 0.184 4.305 4.120 0.001 0.000 0.269 282 V C 0.556 176.643 176.094 -0.012 0.000 1.036 282 V CA -0.374 61.920 62.300 -0.011 0.000 0.821 282 V CB 0.242 32.059 31.823 -0.009 0.000 1.052 282 V HN 0.551 nan 8.190 nan 0.000 0.462 283 E N 2.651 122.844 120.200 -0.012 0.000 2.283 283 E HA 0.589 4.940 4.350 0.001 0.000 0.271 283 E C -0.885 175.706 176.600 -0.014 0.000 1.031 283 E CA -0.474 55.918 56.400 -0.014 0.000 0.868 283 E CB 2.189 31.881 29.700 -0.013 0.000 1.094 283 E HN 0.454 nan 8.360 nan 0.000 0.401 284 V N 2.581 122.484 119.914 -0.017 0.000 2.459 284 V HA 0.314 4.435 4.120 0.001 0.000 0.295 284 V C -0.581 175.503 176.094 -0.017 0.000 1.029 284 V CA -0.743 61.546 62.300 -0.017 0.000 0.874 284 V CB 1.537 33.347 31.823 -0.022 0.000 0.985 284 V HN 0.639 nan 8.190 nan 0.000 0.438 285 Q N 2.126 121.918 119.800 -0.013 0.000 2.321 285 Q HA 0.581 4.922 4.340 0.001 0.000 0.270 285 Q C -0.226 175.768 176.000 -0.011 0.000 1.032 285 Q CA -0.274 55.522 55.803 -0.012 0.000 0.784 285 Q CB 2.392 31.124 28.738 -0.009 0.000 1.264 285 Q HN 0.990 nan 8.270 nan 0.000 0.448 286 S N 0.000 115.693 115.700 -0.011 0.000 2.498 286 S HA 0.000 4.471 4.470 0.001 0.000 0.327 286 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 286 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 286 S HN 0.000 nan 8.310 nan 0.000 0.517