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 1iau_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGHEAKPH SRPYMAYLMI QKSLKRcGGF LIRDDFVLTA AHcWGSXSIN DATA SEQUENCE VTLGAHNIKE QEPTQQFIPV KRPIPHPAYN PKNFSNDIML LQLERKAKRT DATA SEQUENCE RAVQPLRLPS NKAQVKPGQT cSVAGWGQTP LGKXXHSHTL QEVKMTVQED DATA SEQUENCE RKcESDRHYY DSTIELcVDP EIKTSFKGDS GGPLVcNKVX XXXAQGIVSY DATA SEQUENCE GRNNGMXXPP RACTKVSSFV HWIKKTMKR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.016 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 17 I N 4.711 125.288 120.570 0.012 0.000 2.395 17 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 17 I C 1.369 177.463 176.117 -0.038 0.000 1.023 17 I CA 0.442 61.721 61.300 -0.034 0.000 1.350 17 I CB 1.428 39.358 38.000 -0.116 0.000 1.409 17 I HN 0.923 nan 8.210 nan 0.000 0.507 18 G N 4.169 112.951 108.800 -0.029 0.000 2.160 18 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 18 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 18 G C 0.380 175.288 174.900 0.013 0.000 1.008 18 G CA 0.177 45.269 45.100 -0.012 0.000 0.724 18 G HN 0.965 nan 8.290 nan 0.000 0.514 19 G N -0.769 108.028 108.800 -0.005 0.000 2.736 19 G HA2 0.776 4.736 3.960 -0.000 0.000 0.229 19 G HA3 0.776 4.736 3.960 -0.000 0.000 0.229 19 G C -0.273 174.651 174.900 0.041 0.000 1.380 19 G CA -0.111 44.978 45.100 -0.018 0.000 1.040 19 G HN 1.159 nan 8.290 nan 0.000 0.568 20 H N -1.264 117.783 119.070 -0.040 0.000 2.961 20 H HA 0.449 5.005 4.556 -0.000 0.000 0.371 20 H C -0.890 174.411 175.328 -0.045 0.000 1.190 20 H CA -0.754 55.273 56.048 -0.035 0.000 1.138 20 H CB 1.394 31.141 29.762 -0.025 0.000 1.816 20 H HN 0.558 nan 8.280 nan 0.000 0.551 21 E N 1.514 121.737 120.200 0.037 0.000 2.529 21 E HA 0.281 4.631 4.350 -0.000 0.000 0.259 21 E C -0.265 176.368 176.600 0.055 0.000 0.966 21 E CA -0.152 56.250 56.400 0.004 0.000 0.937 21 E CB 0.447 30.186 29.700 0.064 0.000 0.923 21 E HN 0.663 nan 8.360 nan 0.000 0.468 22 A N 4.894 127.715 122.820 0.002 0.000 2.304 22 A HA 0.179 4.499 4.320 -0.000 0.000 0.271 22 A C -0.014 177.633 177.584 0.105 0.000 1.091 22 A CA -0.430 51.629 52.037 0.037 0.000 0.812 22 A CB 0.530 19.496 19.000 -0.057 0.000 1.056 22 A HN 0.769 nan 8.150 nan 0.000 0.489 23 K N 1.307 121.725 120.400 0.030 0.000 2.412 23 K HA 0.193 4.513 4.320 -0.000 0.000 0.281 23 K C -2.470 174.031 176.600 -0.165 0.000 1.027 23 K CA -1.248 55.008 56.287 -0.052 0.000 0.989 23 K CB 0.126 32.610 32.500 -0.026 0.000 0.935 23 K HN 0.297 nan 8.250 nan 0.000 0.475 24 P HA -0.087 nan 4.420 nan 0.000 0.262 24 P C -1.093 175.973 177.300 -0.390 0.000 1.182 24 P CA 0.574 63.181 63.100 -0.822 0.000 0.761 24 P CB 0.267 31.431 31.700 -0.894 0.000 0.795 25 H N 0.282 119.340 119.070 -0.020 0.000 2.958 25 H HA -0.152 4.404 4.556 -0.000 0.000 0.274 25 H C 0.940 176.239 175.328 -0.048 0.000 1.184 25 H CA 1.149 57.190 56.048 -0.012 0.000 1.143 25 H CB -2.195 27.561 29.762 -0.011 0.000 1.297 25 H HN 0.550 nan 8.280 nan 0.000 0.356 26 S N -0.091 115.603 115.700 -0.010 0.000 2.561 26 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 26 S C 1.070 175.617 174.600 -0.089 0.000 0.977 26 S CA 0.156 58.342 58.200 -0.022 0.000 0.926 26 S CB 0.296 63.486 63.200 -0.018 0.000 0.769 26 S HN 0.431 nan 8.310 nan 0.000 0.533 27 R N 1.421 121.797 120.500 -0.206 0.000 2.681 27 R HA 0.283 4.623 4.340 -0.000 0.000 0.277 27 R C -2.372 173.528 176.300 -0.667 0.000 1.563 27 R CA -1.574 54.165 56.100 -0.601 0.000 1.673 27 R CB 0.929 30.886 30.300 -0.572 0.000 1.258 27 R HN 0.241 nan 8.270 nan 0.000 0.650 28 P HA -0.179 nan 4.420 nan 0.000 0.228 28 P C 0.433 177.707 177.300 -0.043 0.000 1.151 28 P CA 1.112 64.156 63.100 -0.094 0.000 0.770 28 P CB 0.044 31.756 31.700 0.021 0.000 0.786 29 Y N -3.209 117.176 120.300 0.142 0.000 2.546 29 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 29 Y C 1.248 177.285 175.900 0.228 0.000 1.158 29 Y CA -0.706 57.500 58.100 0.177 0.000 1.307 29 Y CB -1.181 37.387 38.460 0.180 0.000 1.036 29 Y HN -0.221 nan 8.280 nan 0.000 0.532 30 M N 1.789 121.457 119.600 0.113 0.000 2.238 30 M HA 0.444 4.924 4.480 -0.000 0.000 0.347 30 M C -0.068 176.466 176.300 0.391 0.000 1.173 30 M CA -0.392 55.100 55.300 0.320 0.000 1.147 30 M CB 0.759 33.475 32.600 0.193 0.000 1.547 30 M HN 0.336 nan 8.290 nan 0.000 0.455 31 A N 3.707 126.786 122.820 0.433 0.000 2.371 31 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 31 A C -1.625 176.171 177.584 0.353 0.000 1.068 31 A CA -0.617 51.607 52.037 0.311 0.000 0.744 31 A CB 1.040 20.143 19.000 0.171 0.000 1.239 31 A HN 0.743 nan 8.150 nan 0.000 0.435 32 Y N 2.991 123.264 120.300 -0.044 0.000 2.326 32 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 32 Y C -0.959 174.855 175.900 -0.144 0.000 1.023 32 Y CA -0.698 57.245 58.100 -0.262 0.000 1.143 32 Y CB 0.888 38.848 38.460 -0.834 0.000 1.183 32 Y HN 0.552 nan 8.280 nan 0.000 0.485 33 L N 7.969 128.796 121.223 -0.661 0.000 2.333 33 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 33 L C -0.736 175.799 176.870 -0.558 0.000 1.004 33 L CA -0.766 53.800 54.840 -0.457 0.000 0.820 33 L CB 1.796 43.705 42.059 -0.251 0.000 1.247 33 L HN 0.674 nan 8.230 nan 0.000 0.416 34 M N 4.744 124.138 119.600 -0.343 0.000 2.072 34 M HA 0.524 5.004 4.480 -0.000 0.000 0.331 34 M C -0.849 175.355 176.300 -0.160 0.000 1.004 34 M CA -0.216 54.960 55.300 -0.207 0.000 0.952 34 M CB 1.435 34.009 32.600 -0.043 0.000 1.511 34 M HN 0.465 nan 8.290 nan 0.000 0.422 35 I N 0.699 121.178 120.570 -0.153 0.000 3.264 35 I HA 0.254 4.424 4.170 -0.000 0.000 0.309 35 I C 1.103 177.144 176.117 -0.127 0.000 1.099 35 I CA -0.648 60.554 61.300 -0.162 0.000 0.989 35 I CB 1.336 39.228 38.000 -0.180 0.000 1.250 35 I HN 0.609 nan 8.210 nan 0.000 0.478 36 Q N 0.978 120.848 119.800 0.116 0.000 2.226 36 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 36 Q C 1.009 177.042 176.000 0.055 0.000 0.975 36 Q CA 1.537 57.387 55.803 0.078 0.000 0.866 36 Q CB 0.260 29.058 28.738 0.099 0.000 0.915 36 Q HN 0.507 nan 8.270 nan 0.000 0.440 37 K N 0.023 120.462 120.400 0.064 0.000 2.916 37 K HA 0.091 4.411 4.320 -0.000 0.000 0.183 37 K C 0.735 177.351 176.600 0.027 0.000 1.138 37 K CA 0.249 56.563 56.287 0.045 0.000 1.346 37 K CB -0.325 32.207 32.500 0.054 0.000 1.866 37 K HN -0.037 nan 8.250 nan 0.000 0.503 38 S N -0.241 115.472 115.700 0.022 0.000 2.694 38 S HA 0.335 4.805 4.470 -0.000 0.000 0.278 38 S C -0.710 173.885 174.600 -0.009 0.000 1.152 38 S CA -0.853 57.351 58.200 0.007 0.000 1.010 38 S CB 0.427 63.632 63.200 0.007 0.000 1.104 38 S HN 0.312 nan 8.310 nan 0.000 0.547 39 L N 1.948 123.162 121.223 -0.016 0.000 2.334 39 L HA 0.677 5.017 4.340 -0.000 0.000 0.277 39 L C -0.667 176.181 176.870 -0.037 0.000 1.075 39 L CA -0.306 54.516 54.840 -0.030 0.000 0.804 39 L CB 0.599 42.645 42.059 -0.023 0.000 1.174 39 L HN 0.836 nan 8.230 nan 0.000 0.438 40 K N 2.990 123.355 120.400 -0.058 0.000 2.499 40 K HA 0.756 5.076 4.320 -0.000 0.000 0.277 40 K C -1.324 175.221 176.600 -0.091 0.000 1.025 40 K CA -1.133 55.117 56.287 -0.062 0.000 0.900 40 K CB 1.504 33.966 32.500 -0.064 0.000 1.494 40 K HN 0.470 nan 8.250 nan 0.000 0.442 41 R N -0.135 120.317 120.500 -0.081 0.000 2.750 41 R HA 0.721 5.061 4.340 -0.000 0.000 0.281 41 R C -1.369 174.866 176.300 -0.109 0.000 0.972 41 R CA -0.313 55.703 56.100 -0.140 0.000 0.912 41 R CB 2.127 32.388 30.300 -0.065 0.000 1.187 41 R HN 0.781 nan 8.270 nan 0.000 0.464 42 c N 0.245 118.734 118.600 -0.184 0.000 3.318 42 c HA 0.777 5.347 4.570 -0.000 0.000 0.322 42 c C 0.402 174.487 174.090 -0.009 0.000 1.398 42 c CA -0.722 55.574 56.329 -0.054 0.000 1.339 42 c CB 2.137 44.621 42.510 -0.043 0.000 1.668 42 c HN 0.959 nan 8.230 nan 0.000 0.462 43 G N -0.269 108.609 108.800 0.130 0.000 2.535 43 G HA2 0.761 4.721 3.960 -0.000 0.000 0.303 43 G HA3 0.761 4.721 3.960 -0.000 0.000 0.303 43 G C -0.244 174.773 174.900 0.195 0.000 1.237 43 G CA 0.283 45.531 45.100 0.247 0.000 0.986 43 G HN 1.433 nan 8.290 nan 0.000 0.494 44 G N -1.893 107.081 108.800 0.289 0.000 2.495 44 G HA2 0.671 4.630 3.960 -0.000 0.000 0.294 44 G HA3 0.671 4.630 3.960 -0.000 0.000 0.294 44 G C -1.611 173.547 174.900 0.429 0.000 1.397 44 G CA -0.548 44.690 45.100 0.228 0.000 0.790 44 G HN 1.288 nan 8.290 nan 0.000 0.486 45 F N -1.434 118.615 119.950 0.165 0.000 2.628 45 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 45 F C -1.011 174.889 175.800 0.167 0.000 1.108 45 F CA -1.592 56.536 58.000 0.214 0.000 0.971 45 F CB 1.446 40.565 39.000 0.198 0.000 1.279 45 F HN 0.497 nan 8.300 nan 0.000 0.441 46 L N 4.562 125.978 121.223 0.322 0.000 2.462 46 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 46 L C 0.577 177.583 176.870 0.227 0.000 1.166 46 L CA 0.259 55.222 54.840 0.206 0.000 0.880 46 L CB 0.599 42.779 42.059 0.202 0.000 1.142 46 L HN 0.846 nan 8.230 nan 0.000 0.473 47 I N 0.851 121.507 120.570 0.143 0.000 4.456 47 I HA 0.447 4.617 4.170 -0.000 0.000 0.329 47 I C 0.560 176.740 176.117 0.105 0.000 1.313 47 I CA -0.346 61.034 61.300 0.134 0.000 1.205 47 I CB 0.201 38.251 38.000 0.084 0.000 1.179 47 I HN 0.548 nan 8.210 nan 0.000 0.419 48 R N 0.673 121.249 120.500 0.126 0.000 2.680 48 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 48 R C -0.345 176.034 176.300 0.131 0.000 1.026 48 R CA -0.484 55.690 56.100 0.123 0.000 0.889 48 R CB 1.633 32.008 30.300 0.125 0.000 1.241 48 R HN -0.137 nan 8.270 nan 0.000 0.463 49 D N 0.784 121.243 120.400 0.100 0.000 2.220 49 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 49 D C 0.793 177.124 176.300 0.052 0.000 1.001 49 D CA 1.928 55.970 54.000 0.070 0.000 0.875 49 D CB 0.209 41.041 40.800 0.054 0.000 0.921 49 D HN 0.580 nan 8.370 nan 0.000 0.454 50 D N -1.746 118.706 120.400 0.087 0.000 2.395 50 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 50 D C -0.186 176.000 176.300 -0.192 0.000 1.110 50 D CA -0.244 53.740 54.000 -0.026 0.000 0.835 50 D CB -0.293 40.504 40.800 -0.005 0.000 0.965 50 D HN 0.116 nan 8.370 nan 0.000 0.505 51 F N 0.171 120.095 119.950 -0.042 0.000 2.569 51 F HA 0.436 4.963 4.527 -0.000 0.000 0.312 51 F C -0.405 175.355 175.800 -0.066 0.000 1.109 51 F CA -1.103 56.859 58.000 -0.063 0.000 0.919 51 F CB 2.590 41.544 39.000 -0.075 0.000 1.211 51 F HN -0.348 nan 8.300 nan 0.000 0.446 52 V N 4.425 124.369 119.914 0.049 0.000 2.513 52 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 52 V C -0.900 175.136 176.094 -0.097 0.000 1.035 52 V CA -0.749 61.532 62.300 -0.031 0.000 0.889 52 V CB 1.954 33.743 31.823 -0.057 0.000 0.988 52 V HN 0.498 nan 8.190 nan 0.000 0.440 53 L N 4.604 125.622 121.223 -0.342 0.000 2.325 53 L HA 0.872 5.212 4.340 -0.000 0.000 0.278 53 L C 0.021 176.549 176.870 -0.570 0.000 1.023 53 L CA 0.991 55.538 54.840 -0.488 0.000 0.811 53 L CB 1.844 43.470 42.059 -0.721 0.000 1.249 53 L HN 0.896 nan 8.230 nan 0.000 0.431 54 T N 2.426 116.830 114.554 -0.250 0.000 2.647 54 T HA 0.785 5.135 4.350 -0.000 0.000 0.302 54 T C -1.546 173.135 174.700 -0.031 0.000 1.389 54 T CA 0.066 62.110 62.100 -0.093 0.000 1.037 54 T CB 0.540 69.375 68.868 -0.056 0.000 1.755 54 T HN 0.858 nan 8.240 nan 0.000 0.467 55 A N 0.212 123.029 122.820 -0.005 0.000 2.295 55 A HA 0.803 5.123 4.320 -0.000 0.000 0.318 55 A C 1.353 178.874 177.584 -0.106 0.000 1.134 55 A CA 0.224 52.239 52.037 -0.036 0.000 0.827 55 A CB 0.631 19.651 19.000 0.035 0.000 1.136 55 A HN 1.285 nan 8.150 nan 0.000 0.493 56 A N -0.106 122.534 122.820 -0.301 0.000 2.014 56 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 56 A C 1.733 179.081 177.584 -0.394 0.000 1.163 56 A CA 1.926 53.681 52.037 -0.470 0.000 0.652 56 A CB -0.915 17.479 19.000 -1.010 0.000 0.808 56 A HN 1.168 nan 8.150 nan 0.000 0.449 57 H N -0.680 118.166 119.070 -0.373 0.000 2.489 57 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 57 H C 1.301 176.660 175.328 0.052 0.000 1.082 57 H CA 1.919 57.964 56.048 -0.006 0.000 1.295 57 H CB -0.490 29.314 29.762 0.071 0.000 1.380 57 H HN 0.408 nan 8.280 nan 0.000 0.548 58 c N 0.273 118.817 118.600 -0.094 0.000 2.613 58 c HA 0.084 4.654 4.570 -0.000 0.000 0.273 58 c C 0.787 174.844 174.090 -0.055 0.000 1.304 58 c CA -0.759 55.500 56.329 -0.118 0.000 1.702 58 c CB -2.505 39.971 42.510 -0.057 0.000 1.792 58 c HN 0.642 nan 8.230 nan 0.000 0.588 59 W N 1.581 122.784 121.300 -0.162 0.000 2.253 59 W HA 0.425 5.085 4.660 -0.000 0.000 0.348 59 W C 0.611 177.074 176.519 -0.093 0.000 1.267 59 W CA 2.002 59.286 57.345 -0.101 0.000 1.298 59 W CB 0.348 29.773 29.460 -0.058 0.000 1.181 59 W HN 0.346 nan 8.180 nan 0.000 0.585 60 G N 2.216 110.327 108.800 -1.148 0.000 2.523 60 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 60 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 60 G C -1.168 172.813 174.900 -1.533 0.000 1.450 60 G CA -0.432 43.991 45.100 -1.128 0.000 0.790 60 G HN 0.789 nan 8.290 nan 0.000 0.496 64 I N 4.452 124.886 120.570 -0.227 0.000 2.499 64 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 64 I C -0.823 175.164 176.117 -0.218 0.000 1.048 64 I CA -0.807 60.359 61.300 -0.223 0.000 1.062 64 I CB 2.249 40.097 38.000 -0.254 0.000 1.238 64 I HN 0.473 nan 8.210 nan 0.000 0.426 65 N N 5.403 123.968 118.700 -0.224 0.000 2.400 65 N HA 0.469 5.209 4.740 -0.000 0.000 0.288 65 N C -0.757 174.517 175.510 -0.393 0.000 1.024 65 N CA -0.469 52.358 53.050 -0.371 0.000 0.894 65 N CB 2.735 41.003 38.487 -0.365 0.000 1.173 65 N HN 0.159 nan 8.380 nan 0.000 0.487 66 V N 1.487 121.128 119.914 -0.455 0.000 2.481 66 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 66 V C 0.292 176.204 176.094 -0.302 0.000 1.042 66 V CA -0.224 61.897 62.300 -0.298 0.000 0.928 66 V CB 1.628 33.325 31.823 -0.209 0.000 0.986 66 V HN 0.600 nan 8.190 nan 0.000 0.462 67 T N 6.531 121.028 114.554 -0.095 0.000 2.809 67 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 67 T C -0.344 174.384 174.700 0.047 0.000 1.015 67 T CA -0.213 61.886 62.100 -0.002 0.000 0.954 67 T CB 0.594 69.510 68.868 0.080 0.000 0.950 67 T HN 0.315 nan 8.240 nan 0.000 0.450 68 L N 1.487 122.746 121.223 0.059 0.000 2.358 68 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 68 L C 1.451 178.400 176.870 0.131 0.000 1.032 68 L CA -0.618 54.288 54.840 0.109 0.000 0.805 68 L CB 0.928 43.039 42.059 0.087 0.000 1.253 68 L HN 0.871 nan 8.230 nan 0.000 0.452 69 G N 0.703 109.607 108.800 0.172 0.000 2.155 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 69 G C 0.200 175.279 174.900 0.298 0.000 0.983 69 G CA 0.173 45.395 45.100 0.204 0.000 0.676 69 G HN 0.913 nan 8.290 nan 0.000 0.528 70 A N -1.236 121.747 122.820 0.272 0.000 2.286 70 A HA 0.819 5.139 4.320 -0.000 0.000 0.286 70 A C 0.558 178.352 177.584 0.349 0.000 1.097 70 A CA 0.936 53.127 52.037 0.256 0.000 0.821 70 A CB 0.968 20.012 19.000 0.074 0.000 1.076 70 A HN 0.934 nan 8.150 nan 0.000 0.490 71 H N 0.344 119.505 119.070 0.152 0.000 2.074 71 H HA 0.210 4.766 4.556 -0.000 0.000 0.198 71 H C 0.184 175.653 175.328 0.235 0.000 0.938 71 H CA 0.548 56.646 56.048 0.084 0.000 1.125 71 H CB 0.338 29.982 29.762 -0.196 0.000 1.195 71 H HN 0.578 nan 8.280 nan 0.000 0.430 72 N N 1.745 120.505 118.700 0.100 0.000 2.462 72 N HA 0.060 4.800 4.740 -0.000 0.000 0.242 72 N C 1.166 176.633 175.510 -0.071 0.000 1.010 72 N CA 0.013 53.081 53.050 0.030 0.000 0.939 72 N CB 0.545 39.055 38.487 0.040 0.000 1.127 72 N HN 0.626 nan 8.380 nan 0.000 0.509 73 I N 0.624 121.050 120.570 -0.240 0.000 2.567 73 I HA -0.054 4.116 4.170 -0.000 0.000 0.257 73 I C 1.271 177.169 176.117 -0.365 0.000 1.184 73 I CA 0.993 61.967 61.300 -0.545 0.000 1.451 73 I CB -0.015 37.237 38.000 -1.247 0.000 1.089 73 I HN 0.045 nan 8.210 nan 0.000 0.441 74 K N 1.384 121.613 120.400 -0.285 0.000 2.444 74 K HA 0.258 4.578 4.320 -0.000 0.000 0.193 74 K C -0.194 176.291 176.600 -0.192 0.000 1.024 74 K CA 0.330 56.444 56.287 -0.288 0.000 1.077 74 K CB -0.142 32.046 32.500 -0.520 0.000 0.833 74 K HN 0.531 nan 8.250 nan 0.000 0.517 75 E N 0.603 120.723 120.200 -0.133 0.000 2.210 75 E HA 0.177 4.526 4.350 -0.000 0.000 0.266 75 E C -0.904 175.666 176.600 -0.051 0.000 0.883 75 E CA -0.469 55.886 56.400 -0.076 0.000 0.761 75 E CB 1.415 31.094 29.700 -0.035 0.000 1.156 75 E HN 0.045 nan 8.360 nan 0.000 0.412 76 Q N 1.963 121.735 119.800 -0.046 0.000 2.361 76 Q HA 0.153 4.493 4.340 -0.000 0.000 0.276 76 Q C -0.402 175.598 176.000 -0.000 0.000 1.022 76 Q CA 0.526 56.312 55.803 -0.029 0.000 0.898 76 Q CB 0.713 29.429 28.738 -0.036 0.000 1.246 76 Q HN 0.325 nan 8.270 nan 0.000 0.410 77 E N 2.244 122.455 120.200 0.018 0.000 2.321 77 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 77 E C -2.453 174.169 176.600 0.037 0.000 0.910 77 E CA -1.743 54.684 56.400 0.045 0.000 0.770 77 E CB 1.343 31.101 29.700 0.097 0.000 1.225 77 E HN 0.141 nan 8.360 nan 0.000 0.417 78 P HA -0.176 nan 4.420 nan 0.000 0.216 78 P C 0.913 178.215 177.300 0.004 0.000 1.150 78 P CA 2.086 65.190 63.100 0.006 0.000 0.843 78 P CB 0.067 31.762 31.700 -0.007 0.000 0.787 79 T N -4.473 110.082 114.554 0.001 0.000 3.035 79 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 79 T C 0.940 175.663 174.700 0.038 0.000 1.109 79 T CA 0.303 62.389 62.100 -0.023 0.000 1.119 79 T CB -0.693 68.096 68.868 -0.132 0.000 0.900 79 T HN 0.187 nan 8.240 nan 0.000 0.503 80 Q N 1.686 121.526 119.800 0.067 0.000 2.311 80 Q HA 0.227 4.567 4.340 -0.000 0.000 0.272 80 Q C -0.468 175.581 176.000 0.080 0.000 1.012 80 Q CA 0.300 56.154 55.803 0.086 0.000 0.891 80 Q CB 0.492 29.279 28.738 0.081 0.000 1.201 80 Q HN 0.565 nan 8.270 nan 0.000 0.391 81 Q N 2.374 122.227 119.800 0.088 0.000 2.333 81 Q HA 0.322 4.662 4.340 -0.000 0.000 0.268 81 Q C -1.342 174.725 176.000 0.110 0.000 1.007 81 Q CA -0.421 55.435 55.803 0.088 0.000 0.810 81 Q CB 1.421 30.191 28.738 0.053 0.000 1.264 81 Q HN 0.493 nan 8.270 nan 0.000 0.452 82 F N 4.534 124.481 119.950 -0.006 0.000 2.371 82 F HA 0.489 5.016 4.527 -0.000 0.000 0.363 82 F C -0.931 174.857 175.800 -0.020 0.000 1.122 82 F CA -0.540 57.452 58.000 -0.013 0.000 1.129 82 F CB 0.420 39.408 39.000 -0.019 0.000 1.173 82 F HN 0.410 nan 8.300 nan 0.000 0.489 83 I N 8.350 128.640 120.570 -0.467 0.000 2.497 83 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 83 I C -2.438 173.418 176.117 -0.434 0.000 1.060 83 I CA -2.138 58.975 61.300 -0.311 0.000 1.071 83 I CB 1.809 39.710 38.000 -0.166 0.000 1.216 83 I HN 0.398 nan 8.210 nan 0.000 0.442 84 P HA 0.074 nan 4.420 nan 0.000 0.269 84 P C -0.385 176.784 177.300 -0.218 0.000 1.215 84 P CA -0.213 62.728 63.100 -0.266 0.000 0.780 84 P CB 0.607 32.237 31.700 -0.117 0.000 0.898 85 V N 3.243 123.030 119.914 -0.212 0.000 2.530 85 V HA 0.065 4.185 4.120 -0.000 0.000 0.282 85 V C 1.756 177.748 176.094 -0.170 0.000 1.048 85 V CA 0.274 62.453 62.300 -0.201 0.000 0.997 85 V CB 0.810 32.508 31.823 -0.208 0.000 0.987 85 V HN 0.643 nan 8.190 nan 0.000 0.477 86 K N 4.257 124.552 120.400 -0.175 0.000 2.099 86 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 86 K C 0.531 177.060 176.600 -0.119 0.000 1.047 86 K CA 0.668 56.871 56.287 -0.140 0.000 0.963 86 K CB 0.344 32.753 32.500 -0.151 0.000 0.759 86 K HN 0.577 nan 8.250 nan 0.000 0.451 87 R N 1.222 121.640 120.500 -0.136 0.000 2.512 87 R HA 0.277 4.617 4.340 -0.000 0.000 0.291 87 R C -2.778 173.489 176.300 -0.056 0.000 1.097 87 R CA -1.795 54.262 56.100 -0.071 0.000 0.940 87 R CB 2.307 32.588 30.300 -0.030 0.000 1.198 87 R HN 0.120 nan 8.270 nan 0.000 0.429 88 P HA 0.240 nan 4.420 nan 0.000 0.291 88 P C -0.421 176.988 177.300 0.182 0.000 1.340 88 P CA -0.162 62.953 63.100 0.025 0.000 0.799 88 P CB 0.669 32.300 31.700 -0.115 0.000 0.917 89 I N 6.433 127.123 120.570 0.200 0.000 2.479 89 I HA 0.244 4.414 4.170 -0.000 0.000 0.279 89 I C -2.006 174.330 176.117 0.365 0.000 1.102 89 I CA -2.611 58.847 61.300 0.263 0.000 1.196 89 I CB 1.263 39.387 38.000 0.207 0.000 1.427 89 I HN 0.066 nan 8.210 nan 0.000 0.503 90 P HA -0.024 nan 4.420 nan 0.000 0.275 90 P C -0.216 177.222 177.300 0.230 0.000 1.228 90 P CA 0.038 63.282 63.100 0.241 0.000 0.786 90 P CB 0.600 32.399 31.700 0.164 0.000 0.927 91 H N 3.987 123.003 119.070 -0.089 0.000 3.001 91 H HA -0.005 4.551 4.556 -0.000 0.000 0.334 91 H C -1.293 173.987 175.328 -0.080 0.000 1.034 91 H CA -0.600 55.222 56.048 -0.376 0.000 1.420 91 H CB 0.407 29.729 29.762 -0.732 0.000 1.405 91 H HN 0.232 nan 8.280 nan 0.000 0.593 92 P HA -0.093 nan 4.420 nan 0.000 0.218 92 P C 0.556 177.917 177.300 0.103 0.000 1.148 92 P CA 1.655 64.743 63.100 -0.020 0.000 0.822 92 P CB 0.199 31.856 31.700 -0.071 0.000 0.784 93 A N -2.362 120.650 122.820 0.321 0.000 2.337 93 A HA 0.054 4.374 4.320 -0.000 0.000 0.227 93 A C 0.293 177.976 177.584 0.164 0.000 1.259 93 A CA -0.420 51.752 52.037 0.224 0.000 0.870 93 A CB -1.373 17.763 19.000 0.226 0.000 0.927 93 A HN 0.097 nan 8.150 nan 0.000 0.497 94 Y N 1.567 121.900 120.300 0.054 0.000 2.620 94 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 94 Y C -0.054 175.837 175.900 -0.015 0.000 1.186 94 Y CA -0.646 57.448 58.100 -0.010 0.000 1.467 94 Y CB 0.228 38.684 38.460 -0.005 0.000 1.262 94 Y HN 0.293 nan 8.280 nan 0.000 0.550 95 N N 7.919 126.239 118.700 -0.634 0.000 2.479 95 N HA 0.368 5.107 4.740 -0.000 0.000 0.261 95 N C -2.532 172.445 175.510 -0.887 0.000 0.979 95 N CA -2.674 49.995 53.050 -0.635 0.000 0.930 95 N CB 1.852 40.139 38.487 -0.334 0.000 1.172 95 N HN 0.314 nan 8.380 nan 0.000 0.499 96 P HA 0.007 nan 4.420 nan 0.000 0.229 96 P C 0.895 178.053 177.300 -0.237 0.000 1.160 96 P CA 0.838 63.706 63.100 -0.387 0.000 0.777 96 P CB 0.530 32.163 31.700 -0.112 0.000 0.814 97 K N 0.051 120.234 120.400 -0.362 0.000 2.076 97 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 97 K C 1.040 177.215 176.600 -0.709 0.000 1.051 97 K CA 1.486 57.546 56.287 -0.379 0.000 0.949 97 K CB -0.120 32.223 32.500 -0.262 0.000 0.726 97 K HN 0.236 nan 8.250 nan 0.000 0.443 98 N N -0.951 117.315 118.700 -0.723 0.000 2.197 98 N HA -0.023 4.717 4.740 -0.000 0.000 0.228 98 N C -0.298 174.797 175.510 -0.692 0.000 1.212 98 N CA -0.256 52.351 53.050 -0.739 0.000 0.883 98 N CB -0.206 38.043 38.487 -0.397 0.000 1.107 98 N HN 0.003 nan 8.380 nan 0.000 0.519 99 F N -1.109 118.765 119.950 -0.125 0.000 3.048 99 F HA -0.259 4.268 4.527 -0.000 0.000 0.287 99 F C 0.091 175.957 175.800 0.109 0.000 0.796 99 F CA 0.113 58.096 58.000 -0.028 0.000 1.111 99 F CB -2.877 36.016 39.000 -0.179 0.000 1.320 99 F HN -0.057 nan 8.300 nan 0.000 0.430 100 S N 1.216 116.982 115.700 0.109 0.000 2.562 100 S HA 0.298 4.767 4.470 -0.000 0.000 0.281 100 S C 0.964 175.653 174.600 0.147 0.000 1.333 100 S CA -0.041 58.234 58.200 0.125 0.000 1.052 100 S CB 0.379 63.594 63.200 0.026 0.000 0.884 100 S HN 0.475 nan 8.310 nan 0.000 0.506 101 N N 1.328 120.092 118.700 0.107 0.000 2.758 101 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 101 N C -0.975 174.465 175.510 -0.116 0.000 1.076 101 N CA 0.502 53.468 53.050 -0.139 0.000 0.696 101 N CB -1.131 37.231 38.487 -0.209 0.000 0.979 101 N HN 0.668 nan 8.380 nan 0.000 0.550 102 D N 1.235 121.632 120.400 -0.005 0.000 2.551 102 D HA 0.458 5.098 4.640 -0.000 0.000 0.223 102 D C 0.062 176.217 176.300 -0.242 0.000 1.144 102 D CA 0.056 54.032 54.000 -0.040 0.000 1.025 102 D CB -0.204 40.715 40.800 0.197 0.000 1.085 102 D HN 0.514 nan 8.370 nan 0.000 0.506 103 I N 2.011 122.362 120.570 -0.364 0.000 2.841 103 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 103 I C -1.963 174.068 176.117 -0.144 0.000 1.304 103 I CA -0.837 60.288 61.300 -0.291 0.000 1.019 103 I CB 1.738 39.442 38.000 -0.494 0.000 1.282 103 I HN 0.186 nan 8.210 nan 0.000 0.432 104 M N 7.250 126.876 119.600 0.043 0.000 2.413 104 M HA 0.507 4.987 4.480 -0.000 0.000 0.287 104 M C -2.248 174.191 176.300 0.232 0.000 1.186 104 M CA -0.557 54.862 55.300 0.198 0.000 0.927 104 M CB 2.202 34.857 32.600 0.092 0.000 1.715 104 M HN 0.546 nan 8.290 nan 0.000 0.478 105 L N 4.336 125.743 121.223 0.308 0.000 2.334 105 L HA 0.602 4.941 4.340 -0.000 0.000 0.275 105 L C -1.218 175.752 176.870 0.167 0.000 1.036 105 L CA -0.700 54.271 54.840 0.218 0.000 0.807 105 L CB 1.778 43.947 42.059 0.185 0.000 1.231 105 L HN 0.651 nan 8.230 nan 0.000 0.438 106 L N 3.400 124.683 121.223 0.100 0.000 2.353 106 L HA 0.381 4.721 4.340 -0.000 0.000 0.270 106 L C -0.233 176.456 176.870 -0.301 0.000 1.003 106 L CA -0.352 54.446 54.840 -0.070 0.000 0.862 106 L CB 1.480 43.475 42.059 -0.107 0.000 1.221 106 L HN 0.599 nan 8.230 nan 0.000 0.430 107 Q N 3.632 123.146 119.800 -0.476 0.000 2.289 107 Q HA 0.329 4.669 4.340 -0.000 0.000 0.273 107 Q C -0.899 174.805 176.000 -0.495 0.000 1.029 107 Q CA -0.241 55.036 55.803 -0.876 0.000 0.896 107 Q CB 0.839 29.195 28.738 -0.637 0.000 1.182 107 Q HN 0.559 nan 8.270 nan 0.000 0.385 108 L N 3.409 124.347 121.223 -0.475 0.000 2.350 108 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 108 L C 1.264 178.005 176.870 -0.215 0.000 1.099 108 L CA -0.469 54.204 54.840 -0.278 0.000 0.808 108 L CB 0.858 42.788 42.059 -0.214 0.000 1.149 108 L HN 0.742 nan 8.230 nan 0.000 0.442 109 E N 2.519 122.621 120.200 -0.164 0.000 2.219 109 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 109 E C 0.184 176.729 176.600 -0.091 0.000 0.998 109 E CA 1.196 57.526 56.400 -0.116 0.000 0.818 109 E CB 0.256 29.901 29.700 -0.091 0.000 0.741 109 E HN 0.573 nan 8.360 nan 0.000 0.477 110 R N -1.518 118.928 120.500 -0.091 0.000 2.663 110 R HA 0.338 4.678 4.340 -0.000 0.000 0.267 110 R C -0.968 175.297 176.300 -0.058 0.000 1.038 110 R CA -0.881 55.183 56.100 -0.061 0.000 0.886 110 R CB 0.594 30.872 30.300 -0.036 0.000 1.249 110 R HN -0.215 nan 8.270 nan 0.000 0.463 111 K N 1.049 121.428 120.400 -0.036 0.000 2.436 111 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 111 K C 0.048 176.640 176.600 -0.013 0.000 0.999 111 K CA 0.430 56.704 56.287 -0.021 0.000 0.980 111 K CB 0.832 33.331 32.500 -0.002 0.000 0.919 111 K HN 0.652 nan 8.250 nan 0.000 0.484 112 A N 3.801 126.618 122.820 -0.005 0.000 2.462 112 A HA 0.107 4.427 4.320 -0.000 0.000 0.243 112 A C -0.484 177.112 177.584 0.020 0.000 1.076 112 A CA 0.045 52.088 52.037 0.010 0.000 0.773 112 A CB 0.249 19.263 19.000 0.024 0.000 1.010 112 A HN 0.664 nan 8.150 nan 0.000 0.493 113 K N 1.379 121.792 120.400 0.022 0.000 2.159 113 K HA 0.376 4.696 4.320 -0.000 0.000 0.266 113 K C -0.446 176.171 176.600 0.029 0.000 0.975 113 K CA -0.449 55.851 56.287 0.023 0.000 0.865 113 K CB 1.445 33.955 32.500 0.017 0.000 1.087 113 K HN 0.636 nan 8.250 nan 0.000 0.446 114 R N 1.625 122.143 120.500 0.031 0.000 2.370 114 R HA 0.086 4.426 4.340 -0.000 0.000 0.309 114 R C 0.203 176.518 176.300 0.025 0.000 1.059 114 R CA 0.280 56.402 56.100 0.036 0.000 0.981 114 R CB 0.342 30.666 30.300 0.040 0.000 0.972 114 R HN 0.786 nan 8.270 nan 0.000 0.437 115 T N -1.268 113.300 114.554 0.023 0.000 2.724 115 T HA 0.345 4.695 4.350 -0.000 0.000 0.274 115 T C 1.040 175.742 174.700 0.003 0.000 0.984 115 T CA -1.026 61.077 62.100 0.005 0.000 1.024 115 T CB 1.280 70.142 68.868 -0.011 0.000 1.320 115 T HN 0.460 nan 8.240 nan 0.000 0.555 116 R N 0.059 120.547 120.500 -0.020 0.000 2.120 116 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 116 R C 2.093 178.385 176.300 -0.013 0.000 1.123 116 R CA 1.339 57.428 56.100 -0.018 0.000 0.975 116 R CB -0.690 29.586 30.300 -0.040 0.000 0.866 116 R HN 0.729 nan 8.270 nan 0.000 0.446 117 A N 0.557 123.350 122.820 -0.045 0.000 2.308 117 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 117 A C 0.321 177.940 177.584 0.059 0.000 1.216 117 A CA -0.015 52.013 52.037 -0.015 0.000 0.864 117 A CB 0.843 19.725 19.000 -0.196 0.000 0.902 117 A HN 0.016 nan 8.150 nan 0.000 0.499 118 V N 1.884 121.828 119.914 0.050 0.000 2.445 118 V HA 0.371 4.491 4.120 -0.000 0.000 0.283 118 V C -1.219 174.927 176.094 0.086 0.000 1.014 118 V CA -0.599 61.747 62.300 0.077 0.000 0.852 118 V CB 1.203 33.067 31.823 0.068 0.000 1.021 118 V HN 0.447 nan 8.190 nan 0.000 0.435 119 Q N 5.247 125.119 119.800 0.120 0.000 2.423 119 Q HA 0.560 4.900 4.340 -0.000 0.000 0.278 119 Q C -2.809 173.313 176.000 0.205 0.000 1.097 119 Q CA -1.907 53.980 55.803 0.140 0.000 0.809 119 Q CB 3.557 32.375 28.738 0.134 0.000 1.391 119 Q HN 0.351 nan 8.270 nan 0.000 0.428 120 P HA 0.249 nan 4.420 nan 0.000 0.276 120 P C -0.811 176.614 177.300 0.208 0.000 1.252 120 P CA -0.615 62.605 63.100 0.199 0.000 0.802 120 P CB 0.859 32.642 31.700 0.138 0.000 1.035 121 L N 1.426 122.763 121.223 0.190 0.000 2.307 121 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 121 L C 0.426 177.326 176.870 0.049 0.000 1.023 121 L CA -0.920 53.942 54.840 0.037 0.000 0.810 121 L CB 1.037 42.937 42.059 -0.265 0.000 1.231 121 L HN 0.275 nan 8.230 nan 0.000 0.423 122 R N 4.004 124.513 120.500 0.014 0.000 2.537 122 R HA 0.350 4.690 4.340 -0.000 0.000 0.280 122 R C -0.707 175.607 176.300 0.023 0.000 1.058 122 R CA -0.174 55.942 56.100 0.026 0.000 1.057 122 R CB 0.333 30.643 30.300 0.017 0.000 0.973 122 R HN 0.733 nan 8.270 nan 0.000 0.438 123 L N 5.649 126.905 121.223 0.054 0.000 2.439 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.259 123 L C -1.719 175.180 176.870 0.048 0.000 1.129 123 L CA -2.138 52.744 54.840 0.070 0.000 0.803 123 L CB 0.874 42.992 42.059 0.097 0.000 1.161 123 L HN 0.589 nan 8.230 nan 0.000 0.462 124 P HA 0.181 nan 4.420 nan 0.000 0.282 124 P C -0.916 176.415 177.300 0.051 0.000 1.259 124 P CA -0.548 62.577 63.100 0.042 0.000 0.826 124 P CB 1.194 32.919 31.700 0.043 0.000 1.064 125 S N 0.882 116.606 115.700 0.039 0.000 2.569 125 S HA 0.008 4.478 4.470 -0.000 0.000 0.274 125 S C 0.685 175.313 174.600 0.048 0.000 1.353 125 S CA -0.616 57.608 58.200 0.041 0.000 1.023 125 S CB -0.351 62.866 63.200 0.029 0.000 0.876 125 S HN 0.517 nan 8.310 nan 0.000 0.540 126 N N 1.651 120.382 118.700 0.052 0.000 2.411 126 N HA -0.055 4.685 4.740 -0.000 0.000 0.261 126 N C 0.223 175.749 175.510 0.027 0.000 1.248 126 N CA 0.556 53.638 53.050 0.052 0.000 0.885 126 N CB -0.197 38.324 38.487 0.056 0.000 1.062 126 N HN 0.748 nan 8.380 nan 0.000 0.471 127 K N -0.729 119.681 120.400 0.017 0.000 3.500 127 K HA -0.216 4.104 4.320 -0.000 0.000 0.313 127 K C -0.065 176.539 176.600 0.007 0.000 1.338 127 K CA 0.870 57.155 56.287 -0.002 0.000 0.963 127 K CB -1.700 30.793 32.500 -0.012 0.000 1.267 127 K HN 0.677 nan 8.250 nan 0.000 0.448 128 A N 1.615 124.447 122.820 0.020 0.000 2.531 128 A HA 0.163 4.483 4.320 -0.000 0.000 0.236 128 A C 0.453 178.050 177.584 0.021 0.000 1.062 128 A CA 0.509 52.559 52.037 0.021 0.000 0.760 128 A CB 0.313 19.329 19.000 0.028 0.000 0.995 128 A HN 0.177 nan 8.150 nan 0.000 0.501 129 Q N 0.364 120.175 119.800 0.018 0.000 2.433 129 Q HA 0.658 4.998 4.340 -0.000 0.000 0.279 129 Q C -1.022 174.990 176.000 0.019 0.000 1.105 129 Q CA -0.700 55.114 55.803 0.020 0.000 0.815 129 Q CB 1.985 30.733 28.738 0.016 0.000 1.403 129 Q HN 0.547 nan 8.270 nan 0.000 0.435 130 V N 0.428 120.356 119.914 0.022 0.000 3.046 130 V HA 0.527 4.647 4.120 -0.000 0.000 0.316 130 V C -1.008 175.097 176.094 0.019 0.000 1.104 130 V CA -0.635 61.676 62.300 0.018 0.000 1.006 130 V CB 2.546 34.379 31.823 0.017 0.000 1.058 130 V HN 0.584 nan 8.190 nan 0.000 0.440 131 K N 3.341 123.750 120.400 0.014 0.000 2.203 131 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 131 K C -2.674 173.932 176.600 0.010 0.000 0.944 131 K CA -1.841 54.454 56.287 0.013 0.000 0.829 131 K CB 1.895 34.401 32.500 0.009 0.000 1.125 131 K HN 0.389 nan 8.250 nan 0.000 0.430 132 P HA -0.124 nan 4.420 nan 0.000 0.264 132 P C 0.560 177.860 177.300 0.000 0.000 1.179 132 P CA 1.213 64.315 63.100 0.004 0.000 0.763 132 P CB 0.399 32.101 31.700 0.002 0.000 0.806 133 G N 1.404 110.201 108.800 -0.004 0.000 2.267 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 133 G C 0.334 175.233 174.900 -0.003 0.000 0.998 133 G CA 0.433 45.530 45.100 -0.005 0.000 0.620 133 G HN 0.768 nan 8.290 nan 0.000 0.529 134 Q N 1.592 121.392 119.800 -0.001 0.000 2.361 134 Q HA 0.489 4.829 4.340 -0.000 0.000 0.276 134 Q C 0.568 176.567 176.000 -0.002 0.000 1.022 134 Q CA 0.815 56.618 55.803 -0.000 0.000 0.898 134 Q CB 0.548 29.287 28.738 0.002 0.000 1.246 134 Q HN 0.773 nan 8.270 nan 0.000 0.410 135 T N 1.427 115.980 114.554 -0.002 0.000 2.867 135 T HA 0.702 5.052 4.350 -0.000 0.000 0.282 135 T C -0.299 174.398 174.700 -0.004 0.000 1.000 135 T CA -0.791 61.307 62.100 -0.003 0.000 1.042 135 T CB 0.749 69.617 68.868 -0.000 0.000 0.973 135 T HN 0.683 nan 8.240 nan 0.000 0.465 136 c N 2.069 120.664 118.600 -0.007 0.000 3.028 136 c HA 0.975 5.544 4.570 -0.000 0.000 0.338 136 c C 0.196 174.279 174.090 -0.012 0.000 1.366 136 c CA -0.760 55.560 56.329 -0.014 0.000 1.610 136 c CB 1.717 44.215 42.510 -0.021 0.000 2.063 136 c HN 1.206 nan 8.230 nan 0.000 0.463 137 S N -0.293 115.395 115.700 -0.020 0.000 2.595 137 S HA 0.889 5.359 4.470 -0.000 0.000 0.281 137 S C -1.010 173.569 174.600 -0.035 0.000 1.117 137 S CA -0.578 57.611 58.200 -0.019 0.000 0.873 137 S CB 1.144 64.341 63.200 -0.004 0.000 1.108 137 S HN 1.369 nan 8.310 nan 0.000 0.477 138 V N -1.855 118.034 119.914 -0.042 0.000 2.864 138 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 138 V C -0.192 175.856 176.094 -0.076 0.000 1.073 138 V CA -0.846 61.426 62.300 -0.047 0.000 0.956 138 V CB 0.868 32.671 31.823 -0.034 0.000 1.023 138 V HN 1.617 nan 8.190 nan 0.000 0.435 139 A N 1.209 123.984 122.820 -0.076 0.000 2.515 139 A HA 1.088 5.408 4.320 -0.000 0.000 0.298 139 A C -0.080 177.401 177.584 -0.172 0.000 1.059 139 A CA -0.053 51.889 52.037 -0.158 0.000 0.698 139 A CB 1.729 20.630 19.000 -0.165 0.000 1.289 139 A HN 2.452 nan 8.150 nan 0.000 0.404 140 G N -0.678 107.934 108.800 -0.313 0.000 2.320 140 G HA2 0.411 4.370 3.960 -0.000 0.000 0.296 140 G HA3 0.411 4.370 3.960 -0.000 0.000 0.296 140 G C -0.910 173.797 174.900 -0.321 0.000 1.306 140 G CA -0.469 44.471 45.100 -0.266 0.000 0.836 140 G HN 0.757 nan 8.290 nan 0.000 0.517 141 W N 1.066 122.430 121.300 0.107 0.000 3.102 141 W HA 0.395 5.055 4.660 -0.000 0.000 0.401 141 W C 0.983 177.581 176.519 0.132 0.000 1.070 141 W CA -0.043 57.367 57.345 0.107 0.000 1.921 141 W CB 0.964 30.545 29.460 0.202 0.000 1.118 141 W HN 0.774 nan 8.180 nan 0.000 0.647 142 G N 0.831 109.787 108.800 0.260 0.000 2.588 142 G HA2 0.181 4.141 3.960 -0.000 0.000 0.281 142 G HA3 0.181 4.141 3.960 -0.000 0.000 0.281 142 G C -0.048 174.961 174.900 0.183 0.000 1.236 142 G CA -0.511 44.718 45.100 0.216 0.000 0.969 142 G HN 0.007 nan 8.290 nan 0.000 0.504 143 Q N -0.638 119.274 119.800 0.187 0.000 2.310 143 Q HA 0.047 4.387 4.340 -0.000 0.000 0.315 143 Q C 0.888 177.001 176.000 0.188 0.000 1.081 143 Q CA 1.001 56.928 55.803 0.207 0.000 0.981 143 Q CB 0.363 29.268 28.738 0.278 0.000 1.184 143 Q HN 0.613 nan 8.270 nan 0.000 0.389 144 T N -1.393 113.231 114.554 0.115 0.000 3.258 144 T HA 0.305 4.655 4.350 -0.000 0.000 0.263 144 T C -2.238 172.477 174.700 0.026 0.000 0.983 144 T CA -1.073 61.060 62.100 0.055 0.000 0.907 144 T CB 0.175 69.053 68.868 0.016 0.000 1.096 144 T HN 0.372 nan 8.240 nan 0.000 0.556 145 P HA 0.355 nan 4.420 nan 0.000 0.261 145 P C 0.384 177.750 177.300 0.111 0.000 1.268 145 P CA -0.094 62.896 63.100 -0.184 0.000 0.833 145 P CB 0.417 31.979 31.700 -0.231 0.000 1.231 146 L N -3.174 118.115 121.223 0.109 0.000 3.927 146 L HA 0.436 4.776 4.340 -0.000 0.000 0.374 146 L C 1.078 178.005 176.870 0.096 0.000 1.168 146 L CA 0.285 55.192 54.840 0.113 0.000 1.318 146 L CB -0.533 41.566 42.059 0.066 0.000 1.640 146 L HN -0.148 nan 8.230 nan 0.000 0.634 147 G N 0.089 108.946 108.800 0.094 0.000 2.529 147 G HA2 0.207 4.167 3.960 -0.000 0.000 0.234 147 G HA3 0.207 4.167 3.960 -0.000 0.000 0.234 147 G C -0.019 174.937 174.900 0.094 0.000 1.527 147 G CA -0.235 44.912 45.100 0.079 0.000 1.062 147 G HN 0.125 nan 8.290 nan 0.000 0.558 152 S N -0.739 114.948 115.700 -0.021 0.000 2.552 152 S HA 0.236 4.706 4.470 -0.000 0.000 0.314 152 S C -0.022 174.529 174.600 -0.081 0.000 1.099 152 S CA -0.551 57.564 58.200 -0.141 0.000 1.070 152 S CB 0.725 63.897 63.200 -0.047 0.000 0.998 152 S HN 0.744 nan 8.310 nan 0.000 0.474 153 H N 2.308 121.300 119.070 -0.130 0.000 2.423 153 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 153 H C 1.125 176.480 175.328 0.045 0.000 1.075 153 H CA 1.269 57.252 56.048 -0.108 0.000 1.342 153 H CB 0.190 29.866 29.762 -0.143 0.000 1.395 153 H HN 0.719 nan 8.280 nan 0.000 0.530 154 T N -0.490 114.115 114.554 0.085 0.000 2.928 154 T HA 0.285 4.634 4.350 -0.000 0.000 0.284 154 T C -0.043 174.485 174.700 -0.285 0.000 1.008 154 T CA -1.069 60.961 62.100 -0.116 0.000 1.057 154 T CB 1.743 70.494 68.868 -0.195 0.000 1.018 154 T HN -0.021 nan 8.240 nan 0.000 0.493 155 L N 2.952 123.801 121.223 -0.623 0.000 2.615 155 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 155 L C 0.188 176.730 176.870 -0.546 0.000 1.183 155 L CA 0.668 54.947 54.840 -0.934 0.000 0.933 155 L CB -0.375 41.220 42.059 -0.772 0.000 1.199 155 L HN 0.619 nan 8.230 nan 0.000 0.487 156 Q N 5.038 124.544 119.800 -0.490 0.000 2.215 156 Q HA 0.530 4.870 4.340 -0.000 0.000 0.256 156 Q C -0.656 175.130 176.000 -0.357 0.000 0.972 156 Q CA -0.486 55.117 55.803 -0.334 0.000 0.889 156 Q CB 2.003 30.601 28.738 -0.234 0.000 1.281 156 Q HN 0.772 nan 8.270 nan 0.000 0.456 157 E N -1.219 118.728 120.200 -0.422 0.000 2.392 157 E HA 0.721 5.071 4.350 -0.000 0.000 0.279 157 E C -1.547 174.757 176.600 -0.494 0.000 0.964 157 E CA -0.881 55.282 56.400 -0.395 0.000 0.777 157 E CB 2.054 31.560 29.700 -0.324 0.000 1.249 157 E HN 0.229 nan 8.360 nan 0.000 0.449 158 V N 1.163 120.941 119.914 -0.226 0.000 3.048 158 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 158 V C -1.389 174.695 176.094 -0.017 0.000 1.214 158 V CA -0.838 61.409 62.300 -0.088 0.000 0.984 158 V CB 2.326 34.119 31.823 -0.051 0.000 1.054 158 V HN 0.716 nan 8.190 nan 0.000 0.430 159 K N 4.682 125.104 120.400 0.038 0.000 2.237 159 K HA 0.614 4.933 4.320 -0.000 0.000 0.270 159 K C -0.810 175.793 176.600 0.005 0.000 1.015 159 K CA -0.180 56.121 56.287 0.023 0.000 0.949 159 K CB 0.930 33.452 32.500 0.036 0.000 0.976 159 K HN 0.590 nan 8.250 nan 0.000 0.472 160 M N 1.495 121.092 119.600 -0.005 0.000 2.324 160 M HA 0.172 4.652 4.480 -0.000 0.000 0.288 160 M C -0.922 175.370 176.300 -0.012 0.000 1.097 160 M CA -0.648 54.644 55.300 -0.012 0.000 0.928 160 M CB 2.502 35.091 32.600 -0.018 0.000 1.648 160 M HN 0.462 nan 8.290 nan 0.000 0.460 161 T N 2.114 116.660 114.554 -0.015 0.000 2.845 161 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 161 T C 0.100 174.790 174.700 -0.016 0.000 0.980 161 T CA -0.533 61.558 62.100 -0.013 0.000 1.071 161 T CB 1.221 70.081 68.868 -0.014 0.000 0.941 161 T HN 0.396 nan 8.240 nan 0.000 0.487 162 V N 5.335 125.243 119.914 -0.011 0.000 2.485 162 V HA 0.049 4.169 4.120 -0.000 0.000 0.287 162 V C 0.679 176.764 176.094 -0.014 0.000 1.022 162 V CA -0.061 62.234 62.300 -0.008 0.000 1.067 162 V CB 0.175 31.999 31.823 0.002 0.000 0.967 162 V HN 0.751 nan 8.190 nan 0.000 0.479 163 Q N 3.189 122.974 119.800 -0.026 0.000 2.249 163 Q HA 0.367 4.707 4.340 -0.000 0.000 0.226 163 Q C 0.135 176.117 176.000 -0.030 0.000 0.983 163 Q CA -0.573 55.207 55.803 -0.038 0.000 0.930 163 Q CB 0.852 29.549 28.738 -0.069 0.000 1.193 163 Q HN 0.608 nan 8.270 nan 0.000 0.508 164 E N 1.281 121.461 120.200 -0.033 0.000 2.392 164 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 164 E C 0.286 176.860 176.600 -0.043 0.000 1.024 164 E CA -0.024 56.364 56.400 -0.021 0.000 0.903 164 E CB 0.627 30.316 29.700 -0.019 0.000 0.963 164 E HN 0.399 nan 8.360 nan 0.000 0.432 165 D N 2.345 122.751 120.400 0.009 0.000 2.158 165 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 165 D C 1.903 178.171 176.300 -0.053 0.000 0.995 165 D CA 1.284 55.305 54.000 0.035 0.000 0.846 165 D CB -0.028 40.894 40.800 0.203 0.000 0.941 165 D HN 0.523 nan 8.370 nan 0.000 0.456 166 R N 1.028 121.514 120.500 -0.023 0.000 2.152 166 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 166 R C 1.688 177.941 176.300 -0.078 0.000 1.117 166 R CA 0.933 57.015 56.100 -0.030 0.000 0.981 166 R CB -0.221 30.071 30.300 -0.013 0.000 0.870 166 R HN 0.083 nan 8.270 nan 0.000 0.451 167 K N 0.720 121.052 120.400 -0.113 0.000 2.057 167 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 167 K C 2.063 178.554 176.600 -0.182 0.000 1.050 167 K CA 1.405 57.618 56.287 -0.123 0.000 0.935 167 K CB -0.408 32.025 32.500 -0.111 0.000 0.715 167 K HN 0.228 nan 8.250 nan 0.000 0.439 168 c N 1.432 119.820 118.600 -0.354 0.000 2.485 168 c HA 0.039 4.609 4.570 -0.000 0.000 0.277 168 c C 2.423 176.338 174.090 -0.293 0.000 1.376 168 c CA 0.170 56.201 56.329 -0.496 0.000 1.759 168 c CB -0.554 41.224 42.510 -1.220 0.000 1.970 168 c HN 0.507 nan 8.230 nan 0.000 0.509 169 E N 0.492 120.578 120.200 -0.189 0.000 2.204 169 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 169 E C 2.232 178.826 176.600 -0.009 0.000 0.990 169 E CA 1.452 57.872 56.400 0.032 0.000 0.821 169 E CB -0.088 29.658 29.700 0.076 0.000 0.750 169 E HN 0.625 nan 8.360 nan 0.000 0.477 170 S N 0.782 116.454 115.700 -0.045 0.000 2.355 170 S HA -0.087 4.383 4.470 -0.000 0.000 0.216 170 S C 1.025 175.610 174.600 -0.024 0.000 1.037 170 S CA 0.597 58.775 58.200 -0.037 0.000 0.955 170 S CB -0.013 63.166 63.200 -0.035 0.000 0.877 170 S HN 0.028 nan 8.310 nan 0.000 0.488 171 D N 1.844 122.225 120.400 -0.031 0.000 2.370 171 D HA 0.249 4.889 4.640 -0.000 0.000 0.256 171 D C 0.494 176.825 176.300 0.052 0.000 1.197 171 D CA 0.433 54.430 54.000 -0.004 0.000 0.922 171 D CB -0.215 40.566 40.800 -0.031 0.000 0.911 171 D HN 0.277 nan 8.370 nan 0.000 0.517 172 R N -1.119 119.452 120.500 0.119 0.000 7.143 172 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 172 R C -0.784 175.456 176.300 -0.099 0.000 0.876 172 R CA -0.389 55.658 56.100 -0.088 0.000 1.698 172 R CB -0.442 29.667 30.300 -0.319 0.000 1.224 172 R HN 0.219 nan 8.270 nan 0.000 0.856 173 H N 0.259 119.351 119.070 0.037 0.000 4.456 173 H HA -0.205 4.351 4.556 -0.000 0.000 0.114 173 H C 0.207 175.287 175.328 -0.413 0.000 0.650 173 H CA 2.431 58.349 56.048 -0.217 0.000 1.225 173 H CB -1.302 28.256 29.762 -0.340 0.000 0.616 173 H HN 0.665 nan 8.280 nan 0.000 0.613 174 Y N -0.913 119.497 120.300 0.183 0.000 2.539 174 Y HA 0.168 4.718 4.550 -0.000 0.000 0.284 174 Y C 1.192 177.256 175.900 0.272 0.000 1.134 174 Y CA 0.146 58.343 58.100 0.161 0.000 1.251 174 Y CB 0.218 38.802 38.460 0.206 0.000 1.260 174 Y HN 0.124 nan 8.280 nan 0.000 0.528 175 Y N 2.483 122.998 120.300 0.358 0.000 2.425 175 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 175 Y C -0.554 175.447 175.900 0.169 0.000 1.157 175 Y CA -0.586 57.689 58.100 0.292 0.000 1.372 175 Y CB 0.517 39.100 38.460 0.206 0.000 1.253 175 Y HN 0.022 nan 8.280 nan 0.000 0.536 176 D N 3.230 123.343 120.400 -0.479 0.000 2.476 176 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 176 D C 0.115 176.062 176.300 -0.588 0.000 1.291 176 D CA -0.251 53.535 54.000 -0.358 0.000 0.939 176 D CB 1.162 41.881 40.800 -0.135 0.000 1.221 176 D HN 0.563 nan 8.370 nan 0.000 0.567 177 S N 1.316 116.745 115.700 -0.453 0.000 2.555 177 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 177 S C 1.725 176.247 174.600 -0.130 0.000 0.978 177 S CA 1.139 59.178 58.200 -0.269 0.000 0.934 177 S CB -0.546 62.693 63.200 0.066 0.000 0.766 177 S HN 0.569 nan 8.310 nan 0.000 0.533 178 T N 1.026 115.502 114.554 -0.130 0.000 2.951 178 T HA 0.140 4.490 4.350 -0.000 0.000 0.268 178 T C 1.594 176.230 174.700 -0.108 0.000 1.073 178 T CA 0.882 62.924 62.100 -0.097 0.000 1.134 178 T CB -0.691 68.121 68.868 -0.093 0.000 0.884 178 T HN 0.738 nan 8.240 nan 0.000 0.479 179 I N -2.279 118.237 120.570 -0.091 0.000 4.338 179 I HA 0.546 4.716 4.170 -0.000 0.000 0.329 179 I C -0.368 175.818 176.117 0.115 0.000 1.378 179 I CA -0.724 60.583 61.300 0.011 0.000 1.170 179 I CB 0.219 38.277 38.000 0.096 0.000 1.206 179 I HN 0.080 nan 8.210 nan 0.000 0.432 180 E N 1.511 121.694 120.200 -0.027 0.000 2.393 180 E HA 0.686 5.036 4.350 -0.000 0.000 0.273 180 E C -1.432 175.203 176.600 0.059 0.000 0.918 180 E CA -0.732 55.673 56.400 0.008 0.000 0.773 180 E CB 3.403 33.069 29.700 -0.057 0.000 1.275 180 E HN 0.057 nan 8.360 nan 0.000 0.451 181 L N 0.843 122.175 121.223 0.181 0.000 2.334 181 L HA 0.526 4.865 4.340 -0.000 0.000 0.273 181 L C -0.863 176.167 176.870 0.267 0.000 1.013 181 L CA -1.038 53.932 54.840 0.217 0.000 0.816 181 L CB 1.787 43.914 42.059 0.112 0.000 1.278 181 L HN 0.602 nan 8.230 nan 0.000 0.431 182 c N 4.076 122.774 118.600 0.163 0.000 2.281 182 c HA 0.700 5.270 4.570 -0.000 0.000 0.325 182 c C -0.208 173.858 174.090 -0.041 0.000 1.282 182 c CA -0.482 55.824 56.329 -0.039 0.000 1.640 182 c CB 0.075 42.438 42.510 -0.245 0.000 2.288 182 c HN 0.524 nan 8.230 nan 0.000 0.507 183 V N 4.035 123.916 119.914 -0.055 0.000 2.525 183 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 183 V C -0.595 175.468 176.094 -0.052 0.000 1.034 183 V CA -0.410 61.864 62.300 -0.042 0.000 0.863 183 V CB 1.627 33.435 31.823 -0.026 0.000 0.999 183 V HN 0.804 nan 8.190 nan 0.000 0.423 184 D N 6.035 126.415 120.400 -0.034 0.000 2.316 184 D HA 0.403 5.043 4.640 -0.000 0.000 0.245 184 D C -1.670 174.609 176.300 -0.036 0.000 1.171 184 D CA -1.900 52.080 54.000 -0.033 0.000 0.856 184 D CB 2.324 43.108 40.800 -0.026 0.000 1.090 184 D HN 0.360 nan 8.370 nan 0.000 0.476 185 P HA -0.134 nan 4.420 nan 0.000 0.218 185 P C 0.593 177.872 177.300 -0.035 0.000 1.146 185 P CA 1.010 64.087 63.100 -0.039 0.000 0.813 185 P CB 0.340 32.018 31.700 -0.037 0.000 0.778 186 E N -1.474 118.708 120.200 -0.030 0.000 2.489 186 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 186 E C 1.286 177.869 176.600 -0.028 0.000 1.057 186 E CA 0.291 56.675 56.400 -0.027 0.000 0.866 186 E CB 0.169 29.856 29.700 -0.023 0.000 0.916 186 E HN 0.356 nan 8.360 nan 0.000 0.500 187 I N -0.041 120.511 120.570 -0.030 0.000 4.039 187 I HA 0.254 4.424 4.170 -0.000 0.000 0.245 187 I C -0.588 175.508 176.117 -0.035 0.000 1.135 187 I CA -1.133 60.150 61.300 -0.028 0.000 1.354 187 I CB 0.820 38.806 38.000 -0.023 0.000 1.382 187 I HN -0.260 nan 8.210 nan 0.000 0.455 188 K N 0.956 121.332 120.400 -0.040 0.000 3.933 188 K HA -0.060 4.260 4.320 -0.000 0.000 0.967 188 K C -0.963 175.619 176.600 -0.030 0.000 1.441 188 K CA 0.036 56.307 56.287 -0.028 0.000 1.269 188 K CB -0.924 31.570 32.500 -0.010 0.000 3.036 188 K HN 0.764 nan 8.250 nan 0.000 0.179 189 T N 0.286 114.822 114.554 -0.030 0.000 2.802 189 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 189 T C -0.727 173.984 174.700 0.019 0.000 1.405 189 T CA -0.033 62.059 62.100 -0.013 0.000 1.016 189 T CB 1.367 70.224 68.868 -0.018 0.000 1.352 189 T HN 0.504 nan 8.240 nan 0.000 0.498 190 S N 1.959 117.681 115.700 0.037 0.000 2.579 190 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 190 S C -0.595 174.125 174.600 0.199 0.000 1.345 190 S CA -0.386 57.860 58.200 0.076 0.000 1.031 190 S CB 0.513 63.740 63.200 0.045 0.000 0.892 190 S HN 0.620 nan 8.310 nan 0.000 0.529 191 F N 0.004 119.947 119.950 -0.012 0.000 3.129 191 F HA 0.443 4.970 4.527 -0.000 0.000 0.326 191 F C -0.910 174.897 175.800 0.011 0.000 1.202 191 F CA -1.511 56.484 58.000 -0.008 0.000 0.929 191 F CB 0.736 39.733 39.000 -0.006 0.000 1.473 191 F HN 0.411 nan 8.300 nan 0.000 0.512 192 K N 1.336 121.304 120.400 -0.720 0.000 2.491 192 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 192 K C 0.663 177.194 176.600 -0.115 0.000 1.026 192 K CA 1.242 57.248 56.287 -0.468 0.000 1.070 192 K CB -0.573 31.565 32.500 -0.603 0.000 0.887 192 K HN 0.965 nan 8.250 nan 0.000 0.481 193 G N 3.244 112.019 108.800 -0.041 0.000 2.213 193 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 193 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 193 G C 0.437 175.403 174.900 0.109 0.000 0.992 193 G CA 0.116 45.251 45.100 0.060 0.000 0.632 193 G HN 0.605 nan 8.290 nan 0.000 0.511 194 D N 0.947 121.395 120.400 0.079 0.000 2.350 194 D HA 0.227 4.867 4.640 -0.000 0.000 0.213 194 D C 1.325 177.680 176.300 0.091 0.000 1.031 194 D CA 0.572 54.633 54.000 0.101 0.000 0.861 194 D CB 0.208 41.054 40.800 0.076 0.000 0.926 194 D HN 0.330 nan 8.370 nan 0.000 0.520 195 S N -0.437 115.303 115.700 0.066 0.000 2.573 195 S HA 0.259 4.729 4.470 -0.000 0.000 0.297 195 S C 1.579 176.245 174.600 0.109 0.000 1.280 195 S CA 0.983 59.228 58.200 0.075 0.000 1.061 195 S CB 0.783 64.041 63.200 0.096 0.000 0.812 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.316 111.188 108.800 0.120 0.000 2.268 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.240 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.240 196 G C 0.454 175.511 174.900 0.263 0.000 1.010 196 G CA 0.002 45.190 45.100 0.147 0.000 0.618 196 G HN 1.149 nan 8.290 nan 0.000 0.516 197 G N 1.123 110.068 108.800 0.241 0.000 2.636 197 G HA2 0.549 4.509 3.960 -0.000 0.000 0.246 197 G HA3 0.549 4.509 3.960 -0.000 0.000 0.246 197 G C -1.946 173.095 174.900 0.235 0.000 1.216 197 G CA -0.063 45.209 45.100 0.287 0.000 0.854 197 G HN 0.389 nan 8.290 nan 0.000 0.572 198 P HA 0.259 nan 4.420 nan 0.000 0.286 198 P C -0.764 176.406 177.300 -0.218 0.000 1.261 198 P CA -0.767 62.063 63.100 -0.450 0.000 0.821 198 P CB 1.773 32.715 31.700 -1.263 0.000 1.013 199 L N 4.099 125.215 121.223 -0.180 0.000 2.268 199 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 199 L C -0.800 175.975 176.870 -0.159 0.000 1.064 199 L CA -0.362 54.410 54.840 -0.114 0.000 0.824 199 L CB 0.310 42.338 42.059 -0.051 0.000 1.202 199 L HN 0.043 nan 8.230 nan 0.000 0.433 200 V N 4.922 124.751 119.914 -0.142 0.000 2.383 200 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 200 V C -0.300 175.746 176.094 -0.079 0.000 1.036 200 V CA -0.390 61.820 62.300 -0.149 0.000 0.889 200 V CB 0.876 32.620 31.823 -0.131 0.000 0.985 200 V HN 0.897 nan 8.190 nan 0.000 0.459 201 c N 4.651 123.208 118.600 -0.072 0.000 2.482 201 c HA 0.497 5.067 4.570 -0.000 0.000 0.317 201 c C 0.394 174.467 174.090 -0.030 0.000 1.197 201 c CA -1.211 55.096 56.329 -0.037 0.000 1.432 201 c CB 1.071 43.567 42.510 -0.024 0.000 2.062 201 c HN 0.964 nan 8.230 nan 0.000 0.471 202 N N 2.290 120.981 118.700 -0.016 0.000 2.725 202 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 202 N C 0.282 175.784 175.510 -0.013 0.000 1.031 202 N CA 1.101 54.146 53.050 -0.009 0.000 0.720 202 N CB -0.697 37.787 38.487 -0.005 0.000 0.930 202 N HN 0.951 nan 8.380 nan 0.000 0.543 203 K N -4.075 116.315 120.400 -0.017 0.000 3.193 203 K HA -0.208 4.112 4.320 -0.000 0.000 0.294 203 K C 0.143 176.706 176.600 -0.061 0.000 1.185 203 K CA 0.950 57.225 56.287 -0.020 0.000 0.866 203 K CB -1.902 30.602 32.500 0.006 0.000 1.227 203 K HN 0.446 nan 8.250 nan 0.000 0.467 210 Q N 0.197 119.948 119.800 -0.081 0.000 2.291 210 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 210 Q C 1.020 177.038 176.000 0.030 0.000 0.970 210 Q CA 1.741 57.539 55.803 -0.008 0.000 0.876 210 Q CB 0.377 29.111 28.738 -0.007 0.000 0.935 210 Q HN 1.143 nan 8.270 nan 0.000 0.455 211 G N -0.714 108.087 108.800 0.002 0.000 2.649 211 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 211 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 211 G C -1.496 173.447 174.900 0.071 0.000 1.426 211 G CA -0.812 44.325 45.100 0.062 0.000 0.794 211 G HN 0.033 nan 8.290 nan 0.000 0.483 212 I N 0.778 121.421 120.570 0.121 0.000 2.406 212 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 212 I C 0.203 176.377 176.117 0.095 0.000 0.999 212 I CA -1.044 60.355 61.300 0.164 0.000 1.124 212 I CB 2.109 40.224 38.000 0.192 0.000 1.289 212 I HN 0.150 nan 8.210 nan 0.000 0.441 213 V N 5.296 125.260 119.914 0.084 0.000 2.539 213 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 213 V C 0.845 176.964 176.094 0.042 0.000 1.019 213 V CA 0.879 63.206 62.300 0.044 0.000 1.160 213 V CB 0.686 32.538 31.823 0.047 0.000 0.901 213 V HN 0.994 nan 8.190 nan 0.000 0.481 214 S N 3.772 119.476 115.700 0.006 0.000 3.526 214 S HA 0.366 4.836 4.470 -0.000 0.000 0.222 214 S C -0.219 174.381 174.600 0.000 0.000 1.001 214 S CA 0.313 58.539 58.200 0.044 0.000 0.831 214 S CB 0.499 63.791 63.200 0.154 0.000 0.941 214 S HN 0.835 nan 8.310 nan 0.000 0.585 215 Y N -1.174 119.045 120.300 -0.135 0.000 2.670 215 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 215 Y C -0.274 175.548 175.900 -0.130 0.000 1.185 215 Y CA -0.532 57.407 58.100 -0.267 0.000 1.053 215 Y CB 0.776 38.919 38.460 -0.527 0.000 1.298 215 Y HN 0.431 nan 8.280 nan 0.000 0.459 216 G N 0.611 109.438 108.800 0.045 0.000 2.489 216 G HA2 0.402 4.362 3.960 -0.000 0.000 0.305 216 G HA3 0.402 4.362 3.960 -0.000 0.000 0.305 216 G C -2.056 172.894 174.900 0.083 0.000 1.311 216 G CA -1.547 43.579 45.100 0.042 0.000 0.813 216 G HN 0.802 nan 8.290 nan 0.000 0.480 217 R N 0.129 120.680 120.500 0.084 0.000 2.491 217 R HA 0.151 4.491 4.340 -0.000 0.000 0.283 217 R C 1.408 177.804 176.300 0.160 0.000 1.072 217 R CA 0.045 56.198 56.100 0.089 0.000 1.048 217 R CB 0.443 30.781 30.300 0.063 0.000 0.983 217 R HN 0.619 nan 8.270 nan 0.000 0.450 218 N N 2.680 121.470 118.700 0.149 0.000 2.626 218 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 218 N C 0.161 175.854 175.510 0.304 0.000 1.213 218 N CA 0.763 53.962 53.050 0.248 0.000 0.914 218 N CB -0.226 38.335 38.487 0.123 0.000 0.994 218 N HN 0.654 nan 8.380 nan 0.000 0.447 219 N N -0.834 117.951 118.700 0.142 0.000 2.353 219 N HA 0.108 4.848 4.740 -0.000 0.000 0.185 219 N C 1.195 176.592 175.510 -0.188 0.000 1.098 219 N CA 0.590 53.648 53.050 0.012 0.000 0.872 219 N CB -0.370 38.116 38.487 -0.001 0.000 0.970 219 N HN 0.268 nan 8.380 nan 0.000 0.467 220 G N -0.788 107.844 108.800 -0.280 0.000 2.157 220 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 220 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 220 G C 0.055 174.792 174.900 -0.273 0.000 0.979 220 G CA 0.491 45.186 45.100 -0.676 0.000 0.650 220 G HN 0.233 nan 8.290 nan 0.000 0.529 225 P HA 0.381 nan 4.420 nan 0.000 0.282 225 P C -0.767 176.479 177.300 -0.089 0.000 1.259 225 P CA -0.427 62.626 63.100 -0.079 0.000 0.826 225 P CB 1.168 32.803 31.700 -0.109 0.000 1.064 226 R N 0.440 120.881 120.500 -0.097 0.000 2.758 226 R HA 0.758 5.098 4.340 -0.000 0.000 0.265 226 R C -0.302 175.883 176.300 -0.191 0.000 1.016 226 R CA -0.971 55.049 56.100 -0.133 0.000 1.040 226 R CB 1.536 31.785 30.300 -0.084 0.000 1.152 226 R HN 0.540 nan 8.270 nan 0.000 0.503 227 A N 0.963 123.568 122.820 -0.359 0.000 2.304 227 A HA 0.536 4.856 4.320 -0.000 0.000 0.323 227 A C -0.588 176.865 177.584 -0.219 0.000 1.195 227 A CA -0.549 51.295 52.037 -0.321 0.000 0.826 227 A CB 0.793 19.374 19.000 -0.698 0.000 1.184 227 A HN 0.707 nan 8.150 nan 0.000 0.496 228 C N 1.044 120.327 119.300 -0.027 0.000 2.493 228 C HA 0.647 5.107 4.460 -0.000 0.000 0.326 228 C C 0.787 175.825 174.990 0.080 0.000 1.200 228 C CA -0.369 58.660 59.018 0.018 0.000 1.739 228 C CB 1.454 29.211 27.740 0.028 0.000 2.300 228 C HN 0.892 nan 8.230 nan 0.000 0.500 229 T N 2.529 117.140 114.554 0.094 0.000 2.867 229 T HA 0.020 4.369 4.350 -0.000 0.000 0.297 229 T C 0.181 174.978 174.700 0.163 0.000 0.989 229 T CA 0.408 62.579 62.100 0.118 0.000 1.159 229 T CB 0.125 69.004 68.868 0.018 0.000 0.928 229 T HN 0.555 nan 8.240 nan 0.000 0.538 230 K N 4.126 124.669 120.400 0.238 0.000 2.183 230 K HA 0.198 4.518 4.320 -0.000 0.000 0.272 230 K C 1.080 177.871 176.600 0.317 0.000 1.113 230 K CA -0.345 56.071 56.287 0.214 0.000 0.949 230 K CB 0.038 32.623 32.500 0.142 0.000 1.365 230 K HN 0.395 nan 8.250 nan 0.000 0.420 231 V N 2.425 122.496 119.914 0.263 0.000 2.324 231 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 231 V C 2.332 178.601 176.094 0.292 0.000 1.060 231 V CA 2.327 64.815 62.300 0.314 0.000 1.042 231 V CB -0.571 31.395 31.823 0.238 0.000 0.650 231 V HN 0.915 nan 8.190 nan 0.000 0.450 232 S N 0.136 115.942 115.700 0.177 0.000 2.402 232 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 232 S C 1.850 176.493 174.600 0.073 0.000 1.030 232 S CA 1.942 60.211 58.200 0.114 0.000 1.003 232 S CB -0.647 62.593 63.200 0.067 0.000 0.813 232 S HN 0.554 nan 8.310 nan 0.000 0.477 233 S N 0.281 115.996 115.700 0.025 0.000 2.603 233 S HA 0.253 4.723 4.470 -0.000 0.000 0.229 233 S C 0.309 174.664 174.600 -0.408 0.000 0.972 233 S CA 0.499 58.552 58.200 -0.244 0.000 0.935 233 S CB -0.389 62.554 63.200 -0.429 0.000 0.769 233 S HN 0.687 nan 8.310 nan 0.000 0.536 234 F N -1.264 118.768 119.950 0.136 0.000 2.838 234 F HA 0.292 4.819 4.527 -0.000 0.000 0.329 234 F C 1.509 177.487 175.800 0.297 0.000 1.116 234 F CA -0.310 57.828 58.000 0.231 0.000 1.155 234 F CB -0.088 39.033 39.000 0.202 0.000 1.106 234 F HN -0.101 nan 8.300 nan 0.000 0.538 235 V N 0.180 120.291 119.914 0.329 0.000 2.282 235 V HA -0.393 3.727 4.120 -0.000 0.000 0.249 235 V C 2.528 178.756 176.094 0.224 0.000 1.057 235 V CA 2.770 65.213 62.300 0.239 0.000 1.032 235 V CB -0.724 31.195 31.823 0.161 0.000 0.645 235 V HN 0.487 nan 8.190 nan 0.000 0.447 236 H N -1.323 117.841 119.070 0.157 0.000 2.265 236 H HA -0.309 4.247 4.556 -0.000 0.000 0.295 236 H C 1.979 177.415 175.328 0.180 0.000 1.084 236 H CA 2.678 58.804 56.048 0.131 0.000 1.261 236 H CB -0.475 29.358 29.762 0.118 0.000 1.360 236 H HN 0.572 nan 8.280 nan 0.000 0.487 237 W N 0.628 122.011 121.300 0.138 0.000 2.374 237 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 237 W C 1.852 178.367 176.519 -0.006 0.000 1.218 237 W CA 1.695 59.082 57.345 0.070 0.000 1.245 237 W CB -0.362 29.274 29.460 0.294 0.000 1.126 237 W HN 0.289 nan 8.180 nan 0.000 0.545 238 I N 0.915 121.542 120.570 0.095 0.000 2.094 238 I HA -0.330 3.840 4.170 -0.000 0.000 0.234 238 I C 2.549 178.432 176.117 -0.391 0.000 1.063 238 I CA 1.851 63.016 61.300 -0.225 0.000 1.328 238 I CB -0.696 37.340 38.000 0.059 0.000 1.058 238 I HN -0.178 nan 8.210 nan 0.000 0.400 239 K N 0.704 120.969 120.400 -0.225 0.000 2.052 239 K HA -0.323 3.997 4.320 -0.000 0.000 0.215 239 K C 2.164 178.575 176.600 -0.315 0.000 1.053 239 K CA 2.118 58.264 56.287 -0.235 0.000 0.934 239 K CB -0.251 32.169 32.500 -0.133 0.000 0.717 239 K HN 0.137 nan 8.250 nan 0.000 0.450 240 K N 0.006 120.190 120.400 -0.360 0.000 2.074 240 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 240 K C 1.915 178.281 176.600 -0.389 0.000 1.048 240 K CA 2.027 58.091 56.287 -0.372 0.000 0.926 240 K CB -0.035 32.187 32.500 -0.465 0.000 0.713 240 K HN 0.157 nan 8.250 nan 0.000 0.444 241 T N 0.931 115.139 114.554 -0.576 0.000 2.904 241 T HA -0.051 4.298 4.350 -0.000 0.000 0.267 241 T C 1.784 176.188 174.700 -0.493 0.000 1.059 241 T CA 1.162 62.905 62.100 -0.594 0.000 1.137 241 T CB -0.021 68.253 68.868 -0.991 0.000 0.879 241 T HN 0.215 nan 8.240 nan 0.000 0.467 242 M N 0.816 120.048 119.600 -0.614 0.000 2.099 242 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 242 M C 2.462 178.556 176.300 -0.344 0.000 1.067 242 M CA 1.420 56.276 55.300 -0.740 0.000 1.124 242 M CB -0.407 31.679 32.600 -0.855 0.000 1.353 242 M HN 0.094 nan 8.290 nan 0.000 0.410 243 K N 0.518 120.759 120.400 -0.265 0.000 2.107 243 K HA -0.178 4.142 4.320 -0.000 0.000 0.211 243 K C 0.996 177.535 176.600 -0.103 0.000 1.049 243 K CA 1.294 57.490 56.287 -0.152 0.000 0.927 243 K CB 0.014 32.428 32.500 -0.142 0.000 0.714 243 K HN 0.212 nan 8.250 nan 0.000 0.452 244 R N 0.000 120.427 120.500 -0.121 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 244 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 244 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535