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 3nkf_1_B DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAGADFLMCY SVAEGYYSHX XTVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VDFCXXXXXX XXKQVPCFAS DATA SEQUENCE MLTKKLHFFP 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.797 175.800 -0.004 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 32 D N 2.238 122.633 120.400 -0.008 0.000 2.441 32 D HA 0.562 5.202 4.640 0.000 0.000 0.231 32 D C -2.188 174.108 176.300 -0.008 0.000 1.073 32 D CA -2.407 51.589 54.000 -0.007 0.000 0.850 32 D CB 1.761 42.556 40.800 -0.008 0.000 1.062 32 D HN 0.092 nan 8.370 nan 0.000 0.524 33 P HA 0.056 nan 4.420 nan 0.000 0.234 33 P C 0.155 177.459 177.300 0.005 0.000 1.162 33 P CA 0.521 63.622 63.100 0.002 0.000 0.759 33 P CB 0.388 32.092 31.700 0.007 0.000 0.813 34 A N -1.275 121.548 122.820 0.005 0.000 2.603 34 A HA 0.144 4.464 4.320 0.000 0.000 0.277 34 A C 0.541 178.131 177.584 0.010 0.000 1.158 34 A CA -0.255 51.792 52.037 0.017 0.000 0.962 34 A CB -0.432 18.583 19.000 0.024 0.000 1.189 34 A HN 0.095 nan 8.150 nan 0.000 0.552 35 E N 1.512 121.703 120.200 -0.016 0.000 2.452 35 E HA 0.160 4.511 4.350 0.000 0.000 0.261 35 E C -0.299 176.261 176.600 -0.065 0.000 0.987 35 E CA 0.586 56.962 56.400 -0.041 0.000 0.926 35 E CB 0.357 30.017 29.700 -0.066 0.000 0.934 35 E HN 0.295 nan 8.360 nan 0.000 0.452 36 K N 3.343 123.714 120.400 -0.048 0.000 2.316 36 K HA 0.203 4.523 4.320 0.000 0.000 0.251 36 K C -1.229 175.341 176.600 -0.050 0.000 0.934 36 K CA -0.946 55.324 56.287 -0.028 0.000 0.802 36 K CB 1.080 33.630 32.500 0.082 0.000 1.171 36 K HN 0.451 nan 8.250 nan 0.000 0.426 37 Y N 1.547 121.853 120.300 0.010 0.000 2.717 37 Y HA -0.066 4.485 4.550 0.000 0.000 0.330 37 Y C 1.159 177.088 175.900 0.047 0.000 1.217 37 Y CA 0.484 58.593 58.100 0.015 0.000 1.506 37 Y CB 0.031 38.475 38.460 -0.028 0.000 1.268 37 Y HN 0.486 nan 8.280 nan 0.000 0.561 38 K N 4.872 125.414 120.400 0.236 0.000 2.336 38 K HA 0.189 4.509 4.320 0.000 0.000 0.290 38 K C 0.196 176.949 176.600 0.255 0.000 1.067 38 K CA -0.255 56.146 56.287 0.191 0.000 0.962 38 K CB -0.249 32.339 32.500 0.147 0.000 1.008 38 K HN 0.670 nan 8.250 nan 0.000 0.467 39 M N 2.383 122.100 119.600 0.194 0.000 2.549 39 M HA 0.064 4.544 4.480 0.000 0.000 0.273 39 M C -0.090 176.315 176.300 0.176 0.000 1.213 39 M CA -0.002 55.418 55.300 0.200 0.000 0.976 39 M CB -0.045 32.645 32.600 0.150 0.000 1.457 39 M HN 0.835 nan 8.290 nan 0.000 0.485 40 D N -1.542 118.929 120.400 0.119 0.000 2.427 40 D HA 0.078 4.718 4.640 0.000 0.000 0.224 40 D C 0.127 176.412 176.300 -0.026 0.000 1.157 40 D CA -0.170 53.847 54.000 0.029 0.000 0.828 40 D CB -0.482 40.305 40.800 -0.022 0.000 0.974 40 D HN 0.213 nan 8.370 nan 0.000 0.498 41 H N -0.540 118.549 119.070 0.031 0.000 2.597 41 H HA 0.521 5.077 4.556 0.000 0.000 0.370 41 H C 2.037 177.373 175.328 0.015 0.000 1.281 41 H CA 0.607 56.670 56.048 0.026 0.000 1.422 41 H CB 0.859 30.640 29.762 0.032 0.000 1.524 41 H HN 0.032 nan 8.280 nan 0.000 0.607 42 R N 1.758 122.342 120.500 0.140 0.000 2.096 42 R HA -0.064 4.276 4.340 0.000 0.000 0.240 42 R C 0.822 177.155 176.300 0.056 0.000 1.139 42 R CA 1.804 57.947 56.100 0.073 0.000 0.952 42 R CB -1.044 29.292 30.300 0.060 0.000 0.854 42 R HN 0.607 nan 8.270 nan 0.000 0.436 43 R N -0.725 119.812 120.500 0.063 0.000 2.604 43 R HA 0.436 4.776 4.340 0.000 0.000 0.287 43 R C 1.079 177.374 176.300 -0.009 0.000 0.970 43 R CA -0.484 55.629 56.100 0.022 0.000 0.946 43 R CB 1.511 31.830 30.300 0.031 0.000 1.127 43 R HN 0.393 nan 8.270 nan 0.000 0.473 44 R N 0.879 121.320 120.500 -0.100 0.000 2.066 44 R HA 0.031 4.372 4.340 0.000 0.000 0.232 44 R C 0.354 176.536 176.300 -0.198 0.000 1.131 44 R CA 1.757 57.710 56.100 -0.245 0.000 0.955 44 R CB 0.056 30.017 30.300 -0.564 0.000 0.851 44 R HN 0.841 nan 8.270 nan 0.000 0.432 45 G N -1.362 107.393 108.800 -0.076 0.000 2.368 45 G HA2 0.098 4.058 3.960 0.000 0.000 0.302 45 G HA3 0.098 4.058 3.960 0.000 0.000 0.302 45 G C -1.399 173.667 174.900 0.276 0.000 1.329 45 G CA -0.596 44.584 45.100 0.134 0.000 0.935 45 G HN 0.106 nan 8.290 nan 0.000 0.590 46 I N 1.227 121.943 120.570 0.245 0.000 2.365 46 I HA 0.526 4.696 4.170 0.000 0.000 0.291 46 I C 0.870 176.871 176.117 -0.193 0.000 1.004 46 I CA -0.428 60.955 61.300 0.140 0.000 1.311 46 I CB 1.676 39.819 38.000 0.239 0.000 1.401 46 I HN 0.782 nan 8.210 nan 0.000 0.491 47 A N 7.573 130.208 122.820 -0.309 0.000 2.280 47 A HA 0.477 4.798 4.320 0.000 0.000 0.320 47 A C -0.741 176.529 177.584 -0.522 0.000 1.366 47 A CA -0.464 51.117 52.037 -0.760 0.000 0.938 47 A CB 0.409 18.865 19.000 -0.907 0.000 1.157 47 A HN 0.545 nan 8.150 nan 0.000 0.536 48 L N 4.787 125.668 121.223 -0.569 0.000 2.283 48 L HA 0.484 4.824 4.340 0.000 0.000 0.287 48 L C -0.534 176.113 176.870 -0.373 0.000 1.073 48 L CA -0.187 54.462 54.840 -0.318 0.000 0.822 48 L CB 0.020 42.056 42.059 -0.039 0.000 1.186 48 L HN 0.561 nan 8.230 nan 0.000 0.436 49 I N 6.148 126.494 120.570 -0.374 0.000 2.307 49 I HA 0.198 4.368 4.170 0.000 0.000 0.289 49 I C -0.836 175.064 176.117 -0.362 0.000 1.021 49 I CA -0.427 60.684 61.300 -0.315 0.000 1.224 49 I CB 0.711 38.547 38.000 -0.272 0.000 1.376 49 I HN 0.497 nan 8.210 nan 0.000 0.470 50 F N 7.255 126.988 119.950 -0.361 0.000 2.385 50 F HA 0.418 4.945 4.527 0.000 0.000 0.360 50 F C 0.014 175.630 175.800 -0.306 0.000 1.122 50 F CA -0.614 57.181 58.000 -0.342 0.000 1.090 50 F CB 0.742 39.677 39.000 -0.109 0.000 1.150 50 F HN 0.351 nan 8.300 nan 0.000 0.472 51 N N 5.007 123.454 118.700 -0.422 0.000 2.457 51 N HA 0.075 4.815 4.740 0.000 0.000 0.250 51 N C -1.130 174.283 175.510 -0.161 0.000 0.982 51 N CA -0.213 52.690 53.050 -0.246 0.000 0.941 51 N CB 0.186 38.543 38.487 -0.216 0.000 1.120 51 N HN 0.766 nan 8.380 nan 0.000 0.505 52 H N 3.465 122.450 119.070 -0.142 0.000 2.761 52 H HA 0.145 4.701 4.556 0.000 0.000 0.284 52 H C -0.159 175.299 175.328 0.217 0.000 1.105 52 H CA 0.035 56.108 56.048 0.042 0.000 1.352 52 H CB 0.639 30.289 29.762 -0.187 0.000 1.423 52 H HN 0.638 nan 8.280 nan 0.000 0.464 53 E N 5.256 125.535 120.200 0.131 0.000 2.743 53 E HA -0.012 4.339 4.350 0.000 0.000 0.222 53 E C 1.316 177.950 176.600 0.057 0.000 0.959 53 E CA -0.281 56.174 56.400 0.092 0.000 1.198 53 E CB 0.305 30.035 29.700 0.049 0.000 1.100 53 E HN 0.690 nan 8.360 nan 0.000 0.518 54 R N 0.717 121.216 120.500 -0.001 0.000 2.096 54 R HA -0.007 4.334 4.340 0.000 0.000 0.235 54 R C 0.655 176.759 176.300 -0.327 0.000 1.127 54 R CA 1.179 57.100 56.100 -0.300 0.000 0.968 54 R CB -0.518 29.393 30.300 -0.648 0.000 0.861 54 R HN -0.037 nan 8.270 nan 0.000 0.440 55 F N 0.103 120.284 119.950 0.386 0.000 2.750 55 F HA 0.354 4.881 4.527 0.000 0.000 0.297 55 F C -0.274 175.635 175.800 0.181 0.000 1.138 55 F CA -1.548 56.638 58.000 0.310 0.000 1.346 55 F CB -0.029 39.183 39.000 0.353 0.000 0.965 55 F HN -0.139 nan 8.300 nan 0.000 0.514 56 F N -0.632 119.286 119.950 -0.055 0.000 2.408 56 F HA 0.483 5.010 4.527 0.000 0.000 0.344 56 F C 0.678 176.369 175.800 -0.180 0.000 1.112 56 F CA -0.700 57.104 58.000 -0.327 0.000 1.096 56 F CB 0.651 39.260 39.000 -0.652 0.000 1.129 56 F HN 0.195 nan 8.300 nan 0.000 0.486 57 W N 1.832 122.858 121.300 -0.457 0.000 2.873 57 W HA 0.250 4.910 4.660 0.000 0.000 0.282 57 W C 0.386 176.746 176.519 -0.265 0.000 1.118 57 W CA 0.375 57.574 57.345 -0.244 0.000 1.480 57 W CB -1.300 28.062 29.460 -0.162 0.000 0.954 57 W HN 0.898 nan 8.180 nan 0.000 0.591 58 H N 0.468 119.246 119.070 -0.486 0.000 2.741 58 H HA 0.625 5.181 4.556 0.000 0.000 0.261 58 H C -0.238 175.032 175.328 -0.097 0.000 1.365 58 H CA -0.429 55.446 56.048 -0.288 0.000 1.266 58 H CB 0.722 30.292 29.762 -0.319 0.000 1.485 58 H HN 0.284 nan 8.280 nan 0.000 0.529 59 L N 4.627 125.843 121.223 -0.012 0.000 2.556 59 L HA 0.230 4.570 4.340 0.000 0.000 0.245 59 L C 1.163 178.040 176.870 0.011 0.000 1.174 59 L CA -0.431 54.434 54.840 0.043 0.000 1.117 59 L CB 0.184 42.251 42.059 0.013 0.000 1.409 59 L HN 0.838 nan 8.230 nan 0.000 0.411 60 T N -2.099 112.466 114.554 0.019 0.000 2.906 60 T HA 0.163 4.513 4.350 0.000 0.000 0.320 60 T C 1.848 176.553 174.700 0.009 0.000 1.088 60 T CA 0.208 62.311 62.100 0.006 0.000 1.120 60 T CB 0.704 69.574 68.868 0.004 0.000 1.000 60 T HN 0.355 nan 8.240 nan 0.000 0.550 61 L N 1.229 122.455 121.223 0.005 0.000 2.043 61 L HA 0.072 4.413 4.340 0.000 0.000 0.212 61 L C 0.608 177.485 176.870 0.012 0.000 1.075 61 L CA 2.076 56.921 54.840 0.008 0.000 0.752 61 L CB -3.101 38.962 42.059 0.006 0.000 0.891 61 L HN 0.722 nan 8.230 nan 0.000 0.432 62 P HA -0.203 nan 4.420 nan 0.000 0.216 62 P C 1.467 178.775 177.300 0.013 0.000 1.154 62 P CA 1.828 64.931 63.100 0.005 0.000 0.865 62 P CB -0.104 31.591 31.700 -0.008 0.000 0.789 63 E N -0.525 119.693 120.200 0.030 0.000 2.007 63 E HA -0.195 4.156 4.350 0.000 0.000 0.194 63 E C 2.294 178.965 176.600 0.118 0.000 0.999 63 E CA 0.907 57.361 56.400 0.090 0.000 0.811 63 E CB -0.594 29.139 29.700 0.056 0.000 0.762 63 E HN 0.202 nan 8.360 nan 0.000 0.450 64 R N 0.796 121.341 120.500 0.075 0.000 2.081 64 R HA -0.102 4.239 4.340 0.000 0.000 0.235 64 R C 2.390 178.709 176.300 0.031 0.000 1.131 64 R CA 1.146 57.286 56.100 0.066 0.000 0.960 64 R CB 0.006 30.323 30.300 0.028 0.000 0.856 64 R HN -0.075 nan 8.270 nan 0.000 0.436 65 R N -0.366 120.146 120.500 0.020 0.000 2.090 65 R HA 0.005 4.345 4.340 0.000 0.000 0.228 65 R C 2.101 178.405 176.300 0.007 0.000 1.110 65 R CA 1.510 57.616 56.100 0.011 0.000 0.973 65 R CB -0.993 29.313 30.300 0.011 0.000 0.869 65 R HN 0.414 nan 8.270 nan 0.000 0.440 66 G N -1.455 107.349 108.800 0.007 0.000 2.432 66 G HA2 -0.216 3.745 3.960 0.000 0.000 0.219 66 G HA3 -0.216 3.745 3.960 0.000 0.000 0.219 66 G C 1.321 176.208 174.900 -0.021 0.000 1.135 66 G CA 1.272 46.373 45.100 0.002 0.000 0.767 66 G HN 0.332 nan 8.290 nan 0.000 0.550 67 T N -0.033 114.493 114.554 -0.047 0.000 2.821 67 T HA -0.130 4.221 4.350 0.000 0.000 0.267 67 T C 2.440 177.103 174.700 -0.062 0.000 1.046 67 T CA 1.144 63.183 62.100 -0.102 0.000 1.139 67 T CB -0.381 68.381 68.868 -0.176 0.000 0.871 67 T HN 0.332 nan 8.240 nan 0.000 0.454 68 C N 1.542 120.822 119.300 -0.033 0.000 2.425 68 C HA 0.083 4.543 4.460 0.000 0.000 0.277 68 C C 3.156 178.136 174.990 -0.017 0.000 1.280 68 C CA 0.409 59.412 59.018 -0.025 0.000 1.744 68 C CB -1.323 26.410 27.740 -0.013 0.000 1.989 68 C HN 0.652 nan 8.230 nan 0.000 0.491 69 A N 0.459 123.274 122.820 -0.008 0.000 1.933 69 A HA -0.192 4.128 4.320 0.000 0.000 0.218 69 A C 1.783 179.370 177.584 0.005 0.000 1.175 69 A CA 2.115 54.154 52.037 0.004 0.000 0.628 69 A CB -0.492 18.517 19.000 0.015 0.000 0.814 69 A HN 0.536 nan 8.150 nan 0.000 0.444 70 D N -1.071 119.329 120.400 -0.001 0.000 2.149 70 D HA -0.082 4.558 4.640 0.000 0.000 0.201 70 D C 2.109 178.407 176.300 -0.004 0.000 0.972 70 D CA 0.965 54.969 54.000 0.007 0.000 0.835 70 D CB -0.263 40.541 40.800 0.005 0.000 0.966 70 D HN 0.494 nan 8.370 nan 0.000 0.476 71 R N 0.682 121.165 120.500 -0.028 0.000 2.057 71 R HA -0.113 4.227 4.340 0.000 0.000 0.229 71 R C 1.355 177.642 176.300 -0.021 0.000 1.136 71 R CA 1.362 57.437 56.100 -0.041 0.000 0.952 71 R CB 0.087 30.348 30.300 -0.064 0.000 0.848 71 R HN -0.009 nan 8.270 nan 0.000 0.430 72 D N 0.385 120.776 120.400 -0.015 0.000 2.097 72 D HA -0.181 4.460 4.640 0.000 0.000 0.195 72 D C 1.613 177.916 176.300 0.005 0.000 0.989 72 D CA 1.096 55.092 54.000 -0.006 0.000 0.827 72 D CB -0.661 40.135 40.800 -0.005 0.000 0.966 72 D HN 0.203 nan 8.370 nan 0.000 0.456 73 N N 0.592 119.296 118.700 0.007 0.000 2.036 73 N HA -0.125 4.615 4.740 0.000 0.000 0.195 73 N C 1.950 177.475 175.510 0.026 0.000 1.037 73 N CA 0.806 53.861 53.050 0.009 0.000 0.855 73 N CB -0.487 38.005 38.487 0.010 0.000 1.033 73 N HN 0.157 nan 8.380 nan 0.000 0.423 74 L N -0.155 121.100 121.223 0.054 0.000 2.131 74 L HA -0.140 4.200 4.340 0.000 0.000 0.210 74 L C 2.088 179.076 176.870 0.197 0.000 1.092 74 L CA 1.218 56.149 54.840 0.151 0.000 0.759 74 L CB -0.579 41.563 42.059 0.139 0.000 0.903 74 L HN 0.212 nan 8.230 nan 0.000 0.435 75 T N -1.191 113.411 114.554 0.079 0.000 2.821 75 T HA -0.207 4.143 4.350 0.000 0.000 0.267 75 T C 1.964 176.705 174.700 0.067 0.000 1.046 75 T CA 1.159 63.294 62.100 0.058 0.000 1.139 75 T CB -0.146 68.727 68.868 0.007 0.000 0.871 75 T HN 0.266 nan 8.240 nan 0.000 0.454 76 R N 0.766 121.289 120.500 0.038 0.000 2.070 76 R HA -0.072 4.269 4.340 0.000 0.000 0.232 76 R C 2.563 178.864 176.300 0.002 0.000 1.138 76 R CA 1.123 57.232 56.100 0.015 0.000 0.936 76 R CB -0.005 30.293 30.300 -0.003 0.000 0.839 76 R HN 0.066 nan 8.270 nan 0.000 0.429 77 R N -0.021 120.459 120.500 -0.033 0.000 2.103 77 R HA -0.164 4.176 4.340 0.000 0.000 0.242 77 R C 2.149 178.332 176.300 -0.194 0.000 1.142 77 R CA 1.533 57.546 56.100 -0.146 0.000 0.960 77 R CB -1.089 29.062 30.300 -0.248 0.000 0.858 77 R HN 0.303 nan 8.270 nan 0.000 0.439 78 F N 0.590 120.510 119.950 -0.050 0.000 2.367 78 F HA 0.004 4.531 4.527 0.001 0.000 0.298 78 F C 2.485 178.336 175.800 0.085 0.000 1.094 78 F CA 0.886 58.874 58.000 -0.020 0.000 1.409 78 F CB -0.227 38.659 39.000 -0.191 0.000 1.064 78 F HN -0.066 nan 8.300 nan 0.000 0.528 79 S N -0.215 115.591 115.700 0.177 0.000 2.368 79 S HA -0.173 4.297 4.470 0.000 0.000 0.224 79 S C 1.460 176.089 174.600 0.047 0.000 1.029 79 S CA 1.376 59.639 58.200 0.106 0.000 0.988 79 S CB -0.314 62.922 63.200 0.061 0.000 0.838 79 S HN 0.307 nan 8.310 nan 0.000 0.462 80 D N 0.881 121.291 120.400 0.016 0.000 2.309 80 D HA -0.016 4.624 4.640 0.000 0.000 0.212 80 D C 0.905 177.187 176.300 -0.032 0.000 0.968 80 D CA 0.548 54.538 54.000 -0.016 0.000 0.882 80 D CB -0.059 40.719 40.800 -0.037 0.000 0.918 80 D HN 0.232 nan 8.370 nan 0.000 0.503 81 L N -1.154 120.048 121.223 -0.036 0.000 2.640 81 L HA 0.326 4.666 4.340 0.000 0.000 0.230 81 L C 1.699 178.422 176.870 -0.245 0.000 1.123 81 L CA 0.305 55.078 54.840 -0.111 0.000 0.900 81 L CB -0.094 41.872 42.059 -0.155 0.000 1.146 81 L HN 0.148 nan 8.230 nan 0.000 0.484 82 G N -1.413 107.301 108.800 -0.144 0.000 2.179 82 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 82 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 82 G C 0.320 175.097 174.900 -0.204 0.000 0.990 82 G CA -0.435 44.554 45.100 -0.184 0.000 0.646 82 G HN 0.181 nan 8.290 nan 0.000 0.517 83 F N 1.596 121.511 119.950 -0.058 0.000 2.418 83 F HA 0.445 4.972 4.527 0.000 0.000 0.341 83 F C 1.172 176.946 175.800 -0.044 0.000 1.120 83 F CA -0.148 57.811 58.000 -0.069 0.000 1.232 83 F CB 0.632 39.574 39.000 -0.096 0.000 1.175 83 F HN 0.039 nan 8.300 nan 0.000 0.569 84 E N 1.815 122.115 120.200 0.166 0.000 2.070 84 E HA 0.213 4.563 4.350 0.000 0.000 0.282 84 E C -0.921 175.715 176.600 0.060 0.000 1.104 84 E CA -0.419 56.039 56.400 0.096 0.000 0.876 84 E CB 0.897 30.648 29.700 0.085 0.000 1.055 84 E HN 0.238 nan 8.360 nan 0.000 0.401 85 V N 5.051 124.983 119.914 0.030 0.000 2.461 85 V HA 0.133 4.253 4.120 0.000 0.000 0.275 85 V C 0.179 176.256 176.094 -0.028 0.000 1.047 85 V CA -0.174 62.100 62.300 -0.043 0.000 0.955 85 V CB 0.660 32.461 31.823 -0.036 0.000 0.988 85 V HN 0.551 nan 8.190 nan 0.000 0.471 86 K N 4.006 124.371 120.400 -0.058 0.000 2.376 86 K HA 0.611 4.931 4.320 0.000 0.000 0.257 86 K C -1.418 175.105 176.600 -0.128 0.000 0.939 86 K CA -0.479 55.806 56.287 -0.005 0.000 0.809 86 K CB 1.963 34.533 32.500 0.116 0.000 1.121 86 K HN 0.599 nan 8.250 nan 0.000 0.425 87 C N 3.606 122.854 119.300 -0.087 0.000 2.345 87 C HA 0.699 5.159 4.460 0.000 0.000 0.323 87 C C -0.670 174.266 174.990 -0.090 0.000 1.276 87 C CA -0.866 58.029 59.018 -0.205 0.000 1.543 87 C CB -0.862 26.803 27.740 -0.126 0.000 2.211 87 C HN 0.864 nan 8.230 nan 0.000 0.493 88 F N 1.956 121.836 119.950 -0.115 0.000 2.685 88 F HA 0.780 5.307 4.527 0.001 0.000 0.315 88 F C -0.641 174.959 175.800 -0.333 0.000 1.126 88 F CA -1.014 56.884 58.000 -0.169 0.000 0.950 88 F CB 1.031 39.955 39.000 -0.127 0.000 1.360 88 F HN 0.490 nan 8.300 nan 0.000 0.469 89 N N -1.277 117.394 118.700 -0.048 0.000 2.453 89 N HA 0.335 5.076 4.740 0.000 0.000 0.290 89 N C -0.772 174.629 175.510 -0.182 0.000 1.250 89 N CA -0.804 52.099 53.050 -0.245 0.000 0.815 89 N CB 0.883 39.283 38.487 -0.145 0.000 1.381 89 N HN 0.684 nan 8.380 nan 0.000 0.510 90 D N -0.721 119.566 120.400 -0.188 0.000 2.325 90 D HA 0.098 4.738 4.640 0.000 0.000 0.225 90 D C 1.002 177.291 176.300 -0.018 0.000 1.096 90 D CA -0.009 53.980 54.000 -0.019 0.000 0.844 90 D CB -0.210 40.703 40.800 0.188 0.000 0.925 90 D HN 0.468 nan 8.370 nan 0.000 0.513 91 L N -0.078 121.122 121.223 -0.038 0.000 2.023 91 L HA 0.019 4.359 4.340 0.000 0.000 0.205 91 L C 1.980 178.838 176.870 -0.020 0.000 1.073 91 L CA 1.255 56.074 54.840 -0.035 0.000 0.745 91 L CB -0.595 41.448 42.059 -0.026 0.000 0.900 91 L HN 0.141 nan 8.230 nan 0.000 0.435 92 K N 0.717 121.107 120.400 -0.017 0.000 2.110 92 K HA 0.456 4.777 4.320 0.000 0.000 0.260 92 K C 0.984 177.577 176.600 -0.013 0.000 1.126 92 K CA 0.535 56.815 56.287 -0.013 0.000 1.005 92 K CB -0.352 32.138 32.500 -0.016 0.000 1.336 92 K HN 0.328 nan 8.250 nan 0.000 0.369 93 A N 1.643 124.464 122.820 0.003 0.000 2.019 93 A HA 0.023 4.344 4.320 0.000 0.000 0.219 93 A C 2.419 180.005 177.584 0.004 0.000 1.164 93 A CA 2.096 54.143 52.037 0.016 0.000 0.644 93 A CB -0.362 18.661 19.000 0.038 0.000 0.805 93 A HN 0.975 nan 8.150 nan 0.000 0.449 94 E N 0.835 121.031 120.200 -0.006 0.000 2.046 94 E HA -0.190 4.160 4.350 0.000 0.000 0.190 94 E C 1.685 178.262 176.600 -0.038 0.000 0.982 94 E CA 1.680 58.071 56.400 -0.016 0.000 0.800 94 E CB -0.824 28.869 29.700 -0.013 0.000 0.756 94 E HN 0.964 nan 8.360 nan 0.000 0.449 95 E N 0.548 120.718 120.200 -0.050 0.000 2.072 95 E HA 0.006 4.356 4.350 0.000 0.000 0.191 95 E C 2.308 178.812 176.600 -0.161 0.000 0.985 95 E CA 2.025 58.372 56.400 -0.088 0.000 0.801 95 E CB -0.924 28.730 29.700 -0.077 0.000 0.750 95 E HN 0.565 nan 8.360 nan 0.000 0.452 96 L N 1.680 122.814 121.223 -0.149 0.000 2.043 96 L HA -0.029 4.312 4.340 0.000 0.000 0.212 96 L C 3.224 180.017 176.870 -0.128 0.000 1.075 96 L CA 3.286 58.009 54.840 -0.195 0.000 0.752 96 L CB -2.113 39.930 42.059 -0.027 0.000 0.891 96 L HN 0.500 nan 8.230 nan 0.000 0.432 97 L N -1.171 120.017 121.223 -0.058 0.000 1.989 97 L HA 0.107 4.447 4.340 0.000 0.000 0.211 97 L C 3.137 179.990 176.870 -0.029 0.000 1.071 97 L CA 4.146 58.969 54.840 -0.027 0.000 0.749 97 L CB -1.925 40.117 42.059 -0.028 0.000 0.890 97 L HN 1.137 nan 8.230 nan 0.000 0.431 98 L N -0.531 120.658 121.223 -0.056 0.000 1.955 98 L HA -0.033 4.307 4.340 0.000 0.000 0.213 98 L C 3.161 180.018 176.870 -0.022 0.000 1.072 98 L CA 4.690 59.511 54.840 -0.030 0.000 0.755 98 L CB -2.183 39.849 42.059 -0.046 0.000 0.888 98 L HN 0.841 nan 8.230 nan 0.000 0.432 99 K N -0.363 119.943 120.400 -0.156 0.000 2.001 99 K HA -0.071 4.249 4.320 0.000 0.000 0.214 99 K C 2.627 179.132 176.600 -0.158 0.000 1.050 99 K CA 3.848 59.984 56.287 -0.251 0.000 0.934 99 K CB -2.116 29.973 32.500 -0.685 0.000 0.718 99 K HN 1.586 nan 8.250 nan 0.000 0.443 100 I N 1.129 121.590 120.570 -0.181 0.000 2.194 100 I HA -0.265 3.905 4.170 0.000 0.000 0.246 100 I C 2.605 178.766 176.117 0.074 0.000 1.093 100 I CA 3.104 64.429 61.300 0.042 0.000 1.355 100 I CB -1.603 36.457 38.000 0.099 0.000 1.046 100 I HN 0.832 nan 8.210 nan 0.000 0.413 101 H N 0.336 119.390 119.070 -0.028 0.000 2.352 101 H HA -0.199 4.357 4.556 0.000 0.000 0.299 101 H C 2.180 177.504 175.328 -0.006 0.000 1.097 101 H CA 2.364 58.398 56.048 -0.024 0.000 1.311 101 H CB -0.163 29.581 29.762 -0.029 0.000 1.377 101 H HN 0.732 nan 8.280 nan 0.000 0.504 102 E N -0.345 119.849 120.200 -0.012 0.000 2.031 102 E HA -0.150 4.200 4.350 0.000 0.000 0.193 102 E C 2.413 179.005 176.600 -0.013 0.000 0.994 102 E CA 1.587 57.966 56.400 -0.034 0.000 0.800 102 E CB -0.050 29.675 29.700 0.040 0.000 0.752 102 E HN 0.336 nan 8.360 nan 0.000 0.447 103 V N 1.829 121.800 119.914 0.096 0.000 2.380 103 V HA -0.296 3.825 4.120 0.000 0.000 0.251 103 V C 2.531 178.738 176.094 0.188 0.000 1.063 103 V CA 2.069 64.507 62.300 0.229 0.000 1.055 103 V CB -0.987 31.072 31.823 0.393 0.000 0.657 103 V HN 0.324 nan 8.190 nan 0.000 0.455 104 S N 1.243 116.923 115.700 -0.033 0.000 2.362 104 S HA -0.189 4.281 4.470 0.000 0.000 0.221 104 S C 2.097 176.640 174.600 -0.096 0.000 1.032 104 S CA 1.569 59.654 58.200 -0.192 0.000 0.973 104 S CB -0.931 62.073 63.200 -0.327 0.000 0.849 104 S HN 0.743 nan 8.310 nan 0.000 0.465 105 T N 0.162 114.594 114.554 -0.203 0.000 2.896 105 T HA 0.138 4.489 4.350 0.000 0.000 0.263 105 T C 0.991 175.606 174.700 -0.142 0.000 1.050 105 T CA 0.463 62.442 62.100 -0.202 0.000 1.140 105 T CB -1.061 67.596 68.868 -0.353 0.000 0.877 105 T HN 0.266 nan 8.240 nan 0.000 0.457 106 V N 2.437 122.256 119.914 -0.158 0.000 3.061 106 V HA 0.246 4.366 4.120 0.000 0.000 0.306 106 V C 0.618 176.442 176.094 -0.450 0.000 1.118 106 V CA -0.020 62.145 62.300 -0.225 0.000 1.231 106 V CB 1.059 32.780 31.823 -0.170 0.000 0.956 106 V HN 0.667 nan 8.190 nan 0.000 0.499 107 S N 4.478 119.972 115.700 -0.343 0.000 2.523 107 S HA 0.309 4.780 4.470 0.000 0.000 0.275 107 S C 0.414 174.761 174.600 -0.421 0.000 1.281 107 S CA -0.419 57.598 58.200 -0.305 0.000 1.050 107 S CB 0.115 63.246 63.200 -0.115 0.000 0.937 107 S HN 0.878 nan 8.310 nan 0.000 0.492 108 H N 3.825 122.908 119.070 0.021 0.000 2.592 108 H HA 0.299 4.855 4.556 0.000 0.000 0.279 108 H C 1.690 177.011 175.328 -0.011 0.000 1.089 108 H CA 0.441 56.494 56.048 0.008 0.000 1.150 108 H CB -0.047 29.716 29.762 0.002 0.000 1.575 108 H HN 0.700 nan 8.280 nan 0.000 0.547 109 A N 1.681 124.548 122.820 0.078 0.000 2.024 109 A HA -0.170 4.150 4.320 0.000 0.000 0.220 109 A C 1.656 179.303 177.584 0.105 0.000 1.164 109 A CA 1.716 53.801 52.037 0.081 0.000 0.643 109 A CB -0.191 18.852 19.000 0.071 0.000 0.806 109 A HN 0.407 nan 8.150 nan 0.000 0.451 110 D N -0.851 119.602 120.400 0.089 0.000 2.460 110 D HA 0.469 5.109 4.640 0.000 0.000 0.229 110 D C 0.075 176.432 176.300 0.095 0.000 1.170 110 D CA 0.607 54.688 54.000 0.135 0.000 0.827 110 D CB -0.147 40.707 40.800 0.091 0.000 0.973 110 D HN 0.320 nan 8.370 nan 0.000 0.496 111 A N 0.112 122.900 122.820 -0.052 0.000 2.435 111 A HA 0.435 4.755 4.320 0.000 0.000 0.304 111 A C 0.288 177.629 177.584 -0.405 0.000 1.064 111 A CA -0.681 51.291 52.037 -0.109 0.000 0.727 111 A CB 1.771 20.782 19.000 0.020 0.000 1.284 111 A HN -0.134 nan 8.150 nan 0.000 0.415 112 D N 0.050 120.320 120.400 -0.217 0.000 2.091 112 D HA 0.035 4.675 4.640 0.000 0.000 0.199 112 D C 1.056 177.271 176.300 -0.140 0.000 0.980 112 D CA 2.257 56.158 54.000 -0.163 0.000 0.831 112 D CB -0.224 40.593 40.800 0.028 0.000 0.987 112 D HN 0.844 nan 8.370 nan 0.000 0.460 113 C N -2.063 117.200 119.300 -0.061 0.000 3.336 113 C HA 0.773 5.233 4.460 0.000 0.000 0.339 113 C C -1.341 173.649 174.990 -0.001 0.000 1.468 113 C CA -1.391 57.585 59.018 -0.069 0.000 1.287 113 C CB 0.990 28.721 27.740 -0.016 0.000 1.682 113 C HN 0.139 nan 8.230 nan 0.000 0.451 114 F N 0.882 120.639 119.950 -0.321 0.000 2.556 114 F HA 0.800 5.327 4.527 0.001 0.000 0.314 114 F C -0.910 174.525 175.800 -0.608 0.000 1.106 114 F CA -0.744 56.978 58.000 -0.463 0.000 0.911 114 F CB 1.784 40.346 39.000 -0.730 0.000 1.190 114 F HN 0.695 nan 8.300 nan 0.000 0.448 115 V N 4.694 123.624 119.914 -1.640 0.000 2.715 115 V HA 0.567 4.687 4.120 0.000 0.000 0.310 115 V C -1.028 173.900 176.094 -1.942 0.000 1.054 115 V CA -0.843 60.485 62.300 -1.620 0.000 0.928 115 V CB 1.715 32.661 31.823 -1.462 0.000 1.007 115 V HN 0.983 nan 8.190 nan 0.000 0.437 116 C N 4.409 122.931 119.300 -1.297 0.000 2.599 116 C HA 0.692 5.152 4.460 0.000 0.000 0.354 116 C C -0.743 174.048 174.990 -0.332 0.000 1.092 116 C CA -0.317 58.264 59.018 -0.727 0.000 1.280 116 C CB 0.408 27.947 27.740 -0.334 0.000 1.829 116 C HN 0.715 nan 8.230 nan 0.000 0.454 117 V N 5.610 125.357 119.914 -0.278 0.000 2.427 117 V HA 0.491 4.611 4.120 0.000 0.000 0.286 117 V C -0.365 175.785 176.094 0.094 0.000 1.034 117 V CA -0.446 61.800 62.300 -0.089 0.000 0.893 117 V CB 1.331 33.055 31.823 -0.165 0.000 0.982 117 V HN 0.754 nan 8.190 nan 0.000 0.452 118 F N 6.200 126.167 119.950 0.028 0.000 2.375 118 F HA 0.682 5.209 4.527 0.000 0.000 0.361 118 F C -0.540 175.314 175.800 0.090 0.000 1.117 118 F CA -0.660 57.378 58.000 0.064 0.000 1.037 118 F CB 0.791 39.770 39.000 -0.034 0.000 1.192 118 F HN 0.344 nan 8.300 nan 0.000 0.452 119 L N 5.746 126.851 121.223 -0.196 0.000 2.309 119 L HA 0.701 5.041 4.340 0.000 0.000 0.282 119 L C -0.282 176.431 176.870 -0.260 0.000 1.036 119 L CA -0.707 54.049 54.840 -0.139 0.000 0.806 119 L CB 1.702 43.685 42.059 -0.127 0.000 1.220 119 L HN 0.698 nan 8.230 nan 0.000 0.429 120 S N -0.127 115.525 115.700 -0.079 0.000 2.541 120 S HA 0.500 4.970 4.470 0.000 0.000 0.271 120 S C -0.815 173.796 174.600 0.019 0.000 1.133 120 S CA -1.058 57.176 58.200 0.058 0.000 0.876 120 S CB 1.439 64.837 63.200 0.331 0.000 1.105 120 S HN 0.512 nan 8.310 nan 0.000 0.470 121 H N 0.689 119.789 119.070 0.050 0.000 2.607 121 H HA 0.281 4.837 4.556 0.000 0.000 0.367 121 H C 1.587 176.974 175.328 0.099 0.000 1.181 121 H CA 0.445 56.391 56.048 -0.172 0.000 1.402 121 H CB 1.005 30.194 29.762 -0.954 0.000 1.474 121 H HN 0.926 nan 8.280 nan 0.000 0.596 122 G N 0.991 109.907 108.800 0.194 0.000 2.396 122 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 122 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 122 G C 1.618 176.668 174.900 0.251 0.000 1.166 122 G CA 0.366 45.615 45.100 0.247 0.000 0.793 122 G HN 0.497 nan 8.290 nan 0.000 0.533 123 E N 0.002 120.362 120.200 0.267 0.000 2.033 123 E HA 0.102 4.452 4.350 0.000 0.000 0.199 123 E C 1.684 178.437 176.600 0.254 0.000 1.011 123 E CA 0.586 57.121 56.400 0.225 0.000 0.815 123 E CB -1.179 28.630 29.700 0.181 0.000 0.755 123 E HN 1.274 nan 8.360 nan 0.000 0.451 124 G N 2.811 111.884 108.800 0.455 0.000 2.505 124 G HA2 -0.273 3.687 3.960 0.000 0.000 0.191 124 G HA3 -0.273 3.687 3.960 0.000 0.000 0.191 124 G C -0.121 174.936 174.900 0.262 0.000 0.542 124 G CA 0.381 45.760 45.100 0.465 0.000 0.917 124 G HN 0.622 nan 8.290 nan 0.000 0.336 125 N N 0.526 119.331 118.700 0.175 0.000 2.347 125 N HA 0.539 5.279 4.740 0.000 0.000 0.253 125 N C 1.635 177.285 175.510 0.234 0.000 1.274 125 N CA 1.377 54.503 53.050 0.127 0.000 0.941 125 N CB 0.196 38.705 38.487 0.038 0.000 1.200 125 N HN 1.113 nan 8.380 nan 0.000 0.514 126 H N -0.531 118.632 119.070 0.156 0.000 2.387 126 H HA -0.012 4.544 4.556 0.000 0.000 0.299 126 H C 1.788 177.247 175.328 0.218 0.000 1.090 126 H CA 1.852 57.998 56.048 0.162 0.000 1.332 126 H CB -0.481 29.329 29.762 0.080 0.000 1.386 126 H HN 0.520 nan 8.280 nan 0.000 0.516 127 I N -0.131 120.556 120.570 0.195 0.000 2.202 127 I HA -0.167 4.003 4.170 0.000 0.000 0.242 127 I C 2.404 178.769 176.117 0.412 0.000 1.091 127 I CA 1.244 62.667 61.300 0.205 0.000 1.368 127 I CB -1.507 36.505 38.000 0.020 0.000 1.058 127 I HN 0.600 nan 8.210 nan 0.000 0.410 128 Y N 2.236 122.753 120.300 0.362 0.000 2.114 128 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 128 Y C 2.636 178.853 175.900 0.528 0.000 1.165 128 Y CA 2.085 60.489 58.100 0.506 0.000 1.148 128 Y CB -0.425 38.280 38.460 0.408 0.000 0.972 128 Y HN 0.129 nan 8.280 nan 0.000 0.504 129 A N -0.636 122.443 122.820 0.433 0.000 1.908 129 A HA -0.276 4.044 4.320 0.000 0.000 0.218 129 A C 2.182 179.885 177.584 0.197 0.000 1.181 129 A CA 1.880 54.084 52.037 0.278 0.000 0.627 129 A CB -1.620 17.541 19.000 0.267 0.000 0.818 129 A HN 0.731 nan 8.150 nan 0.000 0.445 130 Y N 0.746 121.120 120.300 0.124 0.000 2.163 130 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 130 Y C 2.046 177.978 175.900 0.053 0.000 1.136 130 Y CA 1.962 60.102 58.100 0.066 0.000 1.147 130 Y CB -0.417 38.077 38.460 0.057 0.000 0.987 130 Y HN 0.419 nan 8.280 nan 0.000 0.509 131 D N 0.068 120.513 120.400 0.077 0.000 2.149 131 D HA -0.200 4.440 4.640 0.000 0.000 0.198 131 D C 2.218 178.392 176.300 -0.210 0.000 0.990 131 D CA 1.434 55.448 54.000 0.022 0.000 0.839 131 D CB -0.410 40.645 40.800 0.424 0.000 0.948 131 D HN 0.458 nan 8.370 nan 0.000 0.460 132 A N 0.821 123.492 122.820 -0.247 0.000 1.859 132 A HA -0.292 4.028 4.320 0.000 0.000 0.217 132 A C 2.129 179.460 177.584 -0.422 0.000 1.198 132 A CA 2.313 54.143 52.037 -0.345 0.000 0.629 132 A CB -0.667 18.273 19.000 -0.099 0.000 0.830 132 A HN 0.314 nan 8.150 nan 0.000 0.446 133 K N -0.573 119.624 120.400 -0.337 0.000 2.063 133 K HA -0.122 4.199 4.320 0.000 0.000 0.208 133 K C 1.834 178.210 176.600 -0.374 0.000 1.048 133 K CA 1.512 57.591 56.287 -0.347 0.000 0.928 133 K CB -0.385 31.950 32.500 -0.275 0.000 0.713 133 K HN 0.438 nan 8.250 nan 0.000 0.442 134 I N 1.774 122.103 120.570 -0.401 0.000 2.202 134 I HA -0.207 3.963 4.170 0.000 0.000 0.242 134 I C 2.110 178.072 176.117 -0.258 0.000 1.091 134 I CA 1.568 62.676 61.300 -0.320 0.000 1.368 134 I CB -0.977 36.836 38.000 -0.313 0.000 1.058 134 I HN 0.259 nan 8.210 nan 0.000 0.410 135 E N 0.878 120.913 120.200 -0.274 0.000 2.085 135 E HA -0.207 4.143 4.350 0.000 0.000 0.194 135 E C 2.331 178.710 176.600 -0.368 0.000 0.994 135 E CA 1.240 57.485 56.400 -0.259 0.000 0.801 135 E CB -0.102 29.457 29.700 -0.235 0.000 0.743 135 E HN 0.445 nan 8.360 nan 0.000 0.453 136 I N 0.923 121.166 120.570 -0.544 0.000 2.226 136 I HA -0.296 3.875 4.170 0.000 0.000 0.245 136 I C 2.752 178.638 176.117 -0.386 0.000 1.100 136 I CA 1.093 62.055 61.300 -0.564 0.000 1.374 136 I CB -0.233 37.360 38.000 -0.679 0.000 1.057 136 I HN 0.137 nan 8.210 nan 0.000 0.413 137 Q N 0.417 120.023 119.800 -0.323 0.000 2.096 137 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 137 Q C 2.269 178.145 176.000 -0.207 0.000 0.982 137 Q CA 2.688 58.340 55.803 -0.252 0.000 0.850 137 Q CB -0.050 28.561 28.738 -0.212 0.000 0.901 137 Q HN 0.685 nan 8.270 nan 0.000 0.422 138 T N -1.368 113.081 114.554 -0.175 0.000 2.770 138 T HA -0.079 4.271 4.350 0.000 0.000 0.258 138 T C 1.964 176.612 174.700 -0.087 0.000 1.039 138 T CA 0.848 62.881 62.100 -0.112 0.000 1.143 138 T CB -0.637 68.189 68.868 -0.069 0.000 0.866 138 T HN 0.228 nan 8.240 nan 0.000 0.428 139 L N 1.864 123.047 121.223 -0.067 0.000 1.965 139 L HA -0.209 4.131 4.340 0.000 0.000 0.226 139 L C 3.368 180.312 176.870 0.123 0.000 1.083 139 L CA 2.462 57.359 54.840 0.094 0.000 0.790 139 L CB -1.617 40.506 42.059 0.107 0.000 0.898 139 L HN 0.569 nan 8.230 nan 0.000 0.439 140 T N -2.696 111.707 114.554 -0.251 0.000 2.699 140 T HA -0.202 4.148 4.350 0.000 0.000 0.268 140 T C 1.858 176.537 174.700 -0.035 0.000 1.036 140 T CA 1.343 63.198 62.100 -0.408 0.000 1.147 140 T CB -1.320 67.125 68.868 -0.706 0.000 0.862 140 T HN 0.478 nan 8.240 nan 0.000 0.446 141 G N 1.208 109.943 108.800 -0.108 0.000 2.448 141 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 141 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 141 G C 1.549 176.408 174.900 -0.068 0.000 1.127 141 G CA 0.627 45.678 45.100 -0.082 0.000 0.766 141 G HN 0.548 nan 8.290 nan 0.000 0.552 142 L N -1.006 120.132 121.223 -0.142 0.000 2.141 142 L HA 0.070 4.410 4.340 0.000 0.000 0.209 142 L C 1.838 178.409 176.870 -0.498 0.000 1.094 142 L CA 0.739 55.331 54.840 -0.413 0.000 0.763 142 L CB -0.203 41.422 42.059 -0.722 0.000 0.908 142 L HN 0.187 nan 8.230 nan 0.000 0.437 143 F N -0.637 119.362 119.950 0.081 0.000 2.653 143 F HA 0.183 4.711 4.527 0.001 0.000 0.304 143 F C 0.975 176.862 175.800 0.145 0.000 1.092 143 F CA -0.548 57.473 58.000 0.036 0.000 1.279 143 F CB -0.124 38.868 39.000 -0.013 0.000 1.044 143 F HN -0.211 nan 8.300 nan 0.000 0.564 144 K N 0.462 121.069 120.400 0.346 0.000 2.448 144 K HA 0.108 4.428 4.320 0.000 0.000 0.278 144 K C 1.579 178.239 176.600 0.101 0.000 1.009 144 K CA 0.380 56.850 56.287 0.306 0.000 0.995 144 K CB 0.623 33.215 32.500 0.153 0.000 0.917 144 K HN 0.276 nan 8.250 nan 0.000 0.481 145 G N 2.417 111.265 108.800 0.079 0.000 2.550 145 G HA2 -0.424 3.536 3.960 0.000 0.000 0.222 145 G HA3 -0.424 3.536 3.960 0.000 0.000 0.222 145 G C 1.390 176.190 174.900 -0.166 0.000 1.113 145 G CA 1.645 46.721 45.100 -0.041 0.000 0.748 145 G HN 0.880 nan 8.290 nan 0.000 0.585 146 D N -0.239 120.106 120.400 -0.090 0.000 2.221 146 D HA -0.048 4.593 4.640 0.000 0.000 0.204 146 D C 2.304 178.505 176.300 -0.165 0.000 0.982 146 D CA 1.846 55.778 54.000 -0.113 0.000 0.857 146 D CB -0.357 40.420 40.800 -0.038 0.000 0.934 146 D HN 0.447 nan 8.370 nan 0.000 0.475 147 K N -1.961 118.351 120.400 -0.147 0.000 2.373 147 K HA 0.419 4.739 4.320 0.000 0.000 0.200 147 K C 0.309 176.821 176.600 -0.147 0.000 1.054 147 K CA 0.288 56.499 56.287 -0.128 0.000 1.065 147 K CB 0.315 32.750 32.500 -0.108 0.000 0.886 147 K HN 0.597 nan 8.250 nan 0.000 0.546 148 C N 1.568 120.750 119.300 -0.196 0.000 3.384 148 C HA 0.421 4.882 4.460 0.000 0.000 0.294 148 C C 0.954 175.904 174.990 -0.067 0.000 1.062 148 C CA -0.822 58.145 59.018 -0.084 0.000 1.325 148 C CB -1.286 26.427 27.740 -0.044 0.000 1.793 148 C HN 0.722 nan 8.230 nan 0.000 0.563 149 H N 0.578 119.677 119.070 0.048 0.000 2.421 149 H HA -0.083 4.473 4.556 0.000 0.000 0.298 149 H C 2.200 177.566 175.328 0.063 0.000 1.087 149 H CA 2.226 58.303 56.048 0.049 0.000 1.330 149 H CB 0.315 30.101 29.762 0.039 0.000 1.388 149 H HN 0.574 nan 8.280 nan 0.000 0.526 150 S N -0.008 115.819 115.700 0.212 0.000 2.469 150 S HA -0.033 4.437 4.470 0.000 0.000 0.238 150 S C 1.542 176.221 174.600 0.132 0.000 0.998 150 S CA 0.782 59.095 58.200 0.188 0.000 0.957 150 S CB 0.073 63.422 63.200 0.248 0.000 0.764 150 S HN 0.332 nan 8.310 nan 0.000 0.514 151 L N 1.259 122.520 121.223 0.063 0.000 2.728 151 L HA 0.244 4.584 4.340 0.000 0.000 0.238 151 L C -0.278 176.568 176.870 -0.041 0.000 1.143 151 L CA -0.184 54.627 54.840 -0.047 0.000 0.937 151 L CB 0.406 42.362 42.059 -0.173 0.000 1.225 151 L HN 0.049 nan 8.230 nan 0.000 0.507 152 V N 1.332 121.255 119.914 0.015 0.000 2.540 152 V HA 0.180 4.300 4.120 0.000 0.000 0.297 152 V C 1.433 177.556 176.094 0.050 0.000 1.024 152 V CA 1.202 63.519 62.300 0.030 0.000 1.105 152 V CB 0.324 32.184 31.823 0.062 0.000 0.938 152 V HN 0.666 nan 8.190 nan 0.000 0.482 153 G N 2.696 111.533 108.800 0.061 0.000 2.176 153 G HA2 -0.180 3.780 3.960 0.000 0.000 0.253 153 G HA3 -0.180 3.780 3.960 0.000 0.000 0.253 153 G C 0.255 175.245 174.900 0.150 0.000 0.979 153 G CA 0.407 45.582 45.100 0.124 0.000 0.641 153 G HN 1.186 nan 8.290 nan 0.000 0.530 154 K N 0.450 120.849 120.400 -0.002 0.000 2.118 154 K HA 0.869 5.189 4.320 0.000 0.000 0.254 154 K C -2.785 173.608 176.600 -0.345 0.000 0.961 154 K CA -1.465 54.736 56.287 -0.143 0.000 0.876 154 K CB 0.943 33.353 32.500 -0.150 0.000 1.077 154 K HN 0.145 nan 8.250 nan 0.000 0.440 155 P HA 0.315 nan 4.420 nan 0.000 0.276 155 P C -1.246 175.787 177.300 -0.445 0.000 1.230 155 P CA -0.360 62.357 63.100 -0.638 0.000 0.776 155 P CB 0.586 31.807 31.700 -0.799 0.000 0.888 156 K N 3.366 123.483 120.400 -0.470 0.000 2.425 156 K HA 0.508 4.828 4.320 0.000 0.000 0.259 156 K C -0.536 175.835 176.600 -0.381 0.000 0.978 156 K CA -0.150 55.837 56.287 -0.499 0.000 0.883 156 K CB 0.838 32.895 32.500 -0.740 0.000 1.110 156 K HN 0.355 nan 8.250 nan 0.000 0.436 157 I N 3.896 124.141 120.570 -0.542 0.000 2.355 157 I HA 0.346 4.516 4.170 0.000 0.000 0.288 157 I C -0.893 174.857 176.117 -0.612 0.000 0.999 157 I CA -0.617 60.440 61.300 -0.405 0.000 1.163 157 I CB 0.550 38.307 38.000 -0.405 0.000 1.316 157 I HN 0.390 nan 8.210 nan 0.000 0.454 158 F N 6.914 126.826 119.950 -0.063 0.000 2.388 158 F HA 0.531 5.058 4.527 0.000 0.000 0.358 158 F C 0.074 175.831 175.800 -0.072 0.000 1.122 158 F CA -0.540 57.416 58.000 -0.074 0.000 1.056 158 F CB 1.078 40.072 39.000 -0.009 0.000 1.155 158 F HN 0.217 nan 8.300 nan 0.000 0.461 159 I N 5.244 125.864 120.570 0.083 0.000 2.330 159 I HA 0.360 4.531 4.170 0.000 0.000 0.289 159 I C -0.599 175.619 176.117 0.167 0.000 1.001 159 I CA -0.228 61.154 61.300 0.136 0.000 1.193 159 I CB 1.091 39.187 38.000 0.161 0.000 1.345 159 I HN 0.449 nan 8.210 nan 0.000 0.461 160 I N 6.200 126.845 120.570 0.125 0.000 2.390 160 I HA 0.213 4.383 4.170 0.000 0.000 0.283 160 I C 0.007 176.220 176.117 0.160 0.000 1.016 160 I CA -0.402 60.986 61.300 0.147 0.000 1.151 160 I CB 1.431 39.437 38.000 0.009 0.000 1.293 160 I HN 0.554 nan 8.210 nan 0.000 0.458 161 Q N 5.780 125.731 119.800 0.252 0.000 2.381 161 Q HA 0.437 4.777 4.340 0.000 0.000 0.243 161 Q C -0.012 176.117 176.000 0.216 0.000 1.154 161 Q CA -0.483 55.424 55.803 0.174 0.000 0.899 161 Q CB 0.765 29.613 28.738 0.183 0.000 1.396 161 Q HN 0.781 nan 8.270 nan 0.000 0.485 162 A N 2.719 125.607 122.820 0.114 0.000 2.445 162 A HA 0.159 4.479 4.320 0.000 0.000 0.242 162 A C 0.872 178.547 177.584 0.152 0.000 1.075 162 A CA -0.158 51.950 52.037 0.119 0.000 0.777 162 A CB 0.142 19.168 19.000 0.044 0.000 1.013 162 A HN 1.055 nan 8.150 nan 0.000 0.493 163 C N -0.587 118.830 119.300 0.194 0.000 2.544 163 C HA 0.549 5.010 4.460 0.000 0.000 0.475 163 C C 1.033 176.147 174.990 0.206 0.000 1.360 163 C CA 0.438 59.606 59.018 0.251 0.000 2.555 163 C CB -0.717 27.262 27.740 0.399 0.000 3.012 163 C HN 1.210 nan 8.230 nan 0.000 0.552 203 G N -0.478 108.228 108.800 -0.157 0.000 2.312 203 G HA2 0.652 4.612 3.960 0.000 0.000 0.322 203 G HA3 0.652 4.612 3.960 0.000 0.000 0.322 203 G C -0.279 174.930 174.900 0.516 0.000 1.645 203 G CA 0.086 45.337 45.100 0.253 0.000 0.919 203 G HN 2.330 nan 8.290 nan 0.000 0.699 204 A N 1.770 124.802 122.820 0.352 0.000 2.440 204 A HA 0.607 4.927 4.320 0.000 0.000 0.251 204 A C 1.060 178.785 177.584 0.236 0.000 1.089 204 A CA 1.047 53.237 52.037 0.256 0.000 0.779 204 A CB 0.061 19.162 19.000 0.168 0.000 1.022 204 A HN 1.699 nan 8.150 nan 0.000 0.492 205 D N -0.691 119.837 120.400 0.214 0.000 3.017 205 D HA -0.158 4.482 4.640 0.000 0.000 0.220 205 D C -0.739 175.541 176.300 -0.032 0.000 1.141 205 D CA 1.290 55.361 54.000 0.118 0.000 0.848 205 D CB -1.788 39.041 40.800 0.047 0.000 1.102 205 D HN 0.466 nan 8.370 nan 0.000 0.427 206 F N 0.142 120.151 119.950 0.099 0.000 2.421 206 F HA 0.518 5.045 4.527 0.000 0.000 0.337 206 F C 0.379 176.252 175.800 0.122 0.000 1.105 206 F CA -0.997 57.076 58.000 0.122 0.000 1.049 206 F CB 1.402 40.493 39.000 0.152 0.000 1.139 206 F HN -0.132 nan 8.300 nan 0.000 0.479 207 L N 5.775 127.188 121.223 0.317 0.000 2.349 207 L HA 0.557 4.897 4.340 0.000 0.000 0.278 207 L C -1.338 175.689 176.870 0.262 0.000 0.996 207 L CA -0.727 54.261 54.840 0.247 0.000 0.825 207 L CB 1.195 43.340 42.059 0.143 0.000 1.243 207 L HN 0.398 nan 8.230 nan 0.000 0.412 208 M N 5.204 124.928 119.600 0.206 0.000 2.072 208 M HA 0.393 4.873 4.480 0.000 0.000 0.331 208 M C -1.075 175.152 176.300 -0.123 0.000 1.004 208 M CA -0.194 55.103 55.300 -0.005 0.000 0.952 208 M CB 0.833 33.387 32.600 -0.077 0.000 1.511 208 M HN 0.521 nan 8.290 nan 0.000 0.422 209 C N 4.290 123.501 119.300 -0.149 0.000 2.322 209 C HA 0.692 5.152 4.460 0.000 0.000 0.324 209 C C -0.559 174.317 174.990 -0.189 0.000 1.284 209 C CA -0.954 58.070 59.018 0.010 0.000 1.606 209 C CB -0.369 27.517 27.740 0.243 0.000 2.251 209 C HN 0.696 nan 8.230 nan 0.000 0.502 210 Y N 1.250 121.624 120.300 0.124 0.000 2.341 210 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 210 Y C 1.630 177.266 175.900 -0.441 0.000 0.965 210 Y CA -0.553 57.493 58.100 -0.089 0.000 1.108 210 Y CB 1.468 39.888 38.460 -0.067 0.000 1.180 210 Y HN 0.809 nan 8.280 nan 0.000 0.458 211 S N 1.099 116.390 115.700 -0.682 0.000 2.440 211 S HA -0.100 4.370 4.470 0.000 0.000 0.240 211 S C 0.483 174.799 174.600 -0.472 0.000 1.014 211 S CA 1.112 58.560 58.200 -1.253 0.000 0.980 211 S CB -0.272 62.539 63.200 -0.648 0.000 0.775 211 S HN 0.535 nan 8.310 nan 0.000 0.499 212 V N -0.136 119.659 119.914 -0.197 0.000 2.852 212 V HA 0.703 4.824 4.120 0.000 0.000 0.300 212 V C -0.272 175.777 176.094 -0.076 0.000 1.205 212 V CA -0.637 61.605 62.300 -0.097 0.000 0.940 212 V CB 1.227 32.991 31.823 -0.098 0.000 1.047 212 V HN 0.586 nan 8.190 nan 0.000 0.429 213 A N 4.272 127.056 122.820 -0.060 0.000 2.366 213 A HA 0.669 4.990 4.320 0.000 0.000 0.250 213 A C 0.726 178.241 177.584 -0.116 0.000 1.099 213 A CA 0.577 52.555 52.037 -0.098 0.000 0.794 213 A CB 0.121 19.084 19.000 -0.062 0.000 1.056 213 A HN 2.040 nan 8.150 nan 0.000 0.499 214 E N -0.120 119.996 120.200 -0.140 0.000 2.491 214 E HA 0.414 4.765 4.350 0.000 0.000 0.250 214 E C 1.158 177.716 176.600 -0.070 0.000 1.061 214 E CA 0.518 56.847 56.400 -0.118 0.000 0.942 214 E CB -1.122 28.505 29.700 -0.122 0.000 0.957 214 E HN 2.579 nan 8.360 nan 0.000 0.480 215 G N -0.149 108.618 108.800 -0.055 0.000 2.256 215 G HA2 0.178 4.138 3.960 0.000 0.000 0.272 215 G HA3 0.178 4.138 3.960 0.000 0.000 0.272 215 G C 0.217 175.104 174.900 -0.021 0.000 1.076 215 G CA 0.509 45.591 45.100 -0.031 0.000 0.882 215 G HN 2.056 nan 8.290 nan 0.000 0.497 216 Y N -2.111 118.175 120.300 -0.023 0.000 2.549 216 Y HA 0.859 5.410 4.550 0.000 0.000 0.339 216 Y C 0.749 176.647 175.900 -0.004 0.000 1.053 216 Y CA -1.387 56.709 58.100 -0.008 0.000 1.105 216 Y CB 0.523 38.980 38.460 -0.006 0.000 1.258 216 Y HN 1.601 nan 8.280 nan 0.000 0.478 217 Y N -0.521 119.786 120.300 0.012 0.000 2.426 217 Y HA 0.471 5.021 4.550 0.000 0.000 0.344 217 Y C 0.915 176.797 175.900 -0.030 0.000 1.256 217 Y CA -0.540 57.566 58.100 0.009 0.000 1.451 217 Y CB 0.135 38.617 38.460 0.036 0.000 1.342 217 Y HN 1.902 nan 8.280 nan 0.000 0.600 218 S N 1.281 116.920 115.700 -0.101 0.000 2.901 218 S HA 0.536 5.006 4.470 0.000 0.000 0.248 218 S C -0.229 173.927 174.600 -0.739 0.000 1.021 218 S CA -0.246 57.775 58.200 -0.300 0.000 1.090 218 S CB -0.039 62.977 63.200 -0.308 0.000 1.039 218 S HN 0.884 nan 8.310 nan 0.000 0.514 223 V N 0.329 120.257 119.914 0.023 0.000 2.626 223 V HA 0.151 4.272 4.120 0.000 0.000 0.252 223 V C 1.654 177.766 176.094 0.029 0.000 1.067 223 V CA 2.222 64.535 62.300 0.022 0.000 1.081 223 V CB -1.253 30.583 31.823 0.021 0.000 0.686 223 V HN 0.810 nan 8.190 nan 0.000 0.468 224 N N 0.293 119.019 118.700 0.045 0.000 2.353 224 N HA 0.465 5.205 4.740 0.000 0.000 0.185 224 N C 0.597 176.141 175.510 0.057 0.000 1.098 224 N CA 0.814 53.893 53.050 0.049 0.000 0.872 224 N CB 0.752 39.274 38.487 0.058 0.000 0.970 224 N HN 0.893 nan 8.380 nan 0.000 0.467 225 G N -0.800 108.038 108.800 0.062 0.000 2.293 225 G HA2 0.011 3.971 3.960 0.000 0.000 0.282 225 G HA3 0.011 3.971 3.960 0.000 0.000 0.282 225 G C -1.446 173.515 174.900 0.101 0.000 1.299 225 G CA -0.370 44.770 45.100 0.068 0.000 1.018 225 G HN 0.222 nan 8.290 nan 0.000 0.478 226 S N -0.663 115.115 115.700 0.131 0.000 2.472 226 S HA 0.532 5.002 4.470 0.000 0.000 0.303 226 S C 0.926 175.709 174.600 0.304 0.000 1.099 226 S CA 0.118 58.424 58.200 0.176 0.000 1.077 226 S CB 1.381 64.684 63.200 0.173 0.000 1.031 226 S HN 0.926 nan 8.310 nan 0.000 0.487 227 W N 1.848 123.228 121.300 0.133 0.000 2.262 227 W HA -0.266 4.394 4.660 0.000 0.000 0.331 227 W C 2.010 178.605 176.519 0.126 0.000 1.315 227 W CA 1.785 59.197 57.345 0.111 0.000 1.302 227 W CB -1.613 27.913 29.460 0.110 0.000 1.128 227 W HN 1.000 nan 8.180 nan 0.000 0.482 228 Y N 0.253 120.717 120.300 0.274 0.000 2.089 228 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 228 Y C 2.444 178.421 175.900 0.128 0.000 1.139 228 Y CA 2.140 60.342 58.100 0.169 0.000 1.123 228 Y CB -0.860 37.678 38.460 0.131 0.000 0.980 228 Y HN -0.256 nan 8.280 nan 0.000 0.493 229 I N 0.569 121.254 120.570 0.192 0.000 2.286 229 I HA -0.282 3.889 4.170 0.000 0.000 0.248 229 I C 2.227 178.351 176.117 0.013 0.000 1.115 229 I CA 1.249 62.586 61.300 0.061 0.000 1.392 229 I CB -1.405 36.668 38.000 0.122 0.000 1.065 229 I HN 0.411 nan 8.210 nan 0.000 0.418 230 Q N 0.728 120.570 119.800 0.071 0.000 1.975 230 Q HA -0.212 4.129 4.340 0.000 0.000 0.205 230 Q C 1.909 177.905 176.000 -0.007 0.000 0.990 230 Q CA 1.659 57.492 55.803 0.051 0.000 0.845 230 Q CB -0.561 28.245 28.738 0.114 0.000 0.913 230 Q HN 0.491 nan 8.270 nan 0.000 0.420 231 D N 0.706 121.099 120.400 -0.010 0.000 2.117 231 D HA -0.135 4.505 4.640 0.000 0.000 0.197 231 D C 2.085 178.317 176.300 -0.114 0.000 0.987 231 D CA 0.535 54.504 54.000 -0.053 0.000 0.829 231 D CB -0.305 40.473 40.800 -0.036 0.000 0.961 231 D HN 0.078 nan 8.370 nan 0.000 0.460 232 L N 0.949 122.046 121.223 -0.210 0.000 1.971 232 L HA -0.207 4.133 4.340 0.000 0.000 0.215 232 L C 2.379 179.152 176.870 -0.160 0.000 1.072 232 L CA 1.722 56.411 54.840 -0.252 0.000 0.758 232 L CB -1.033 40.809 42.059 -0.362 0.000 0.889 232 L HN 0.072 nan 8.230 nan 0.000 0.433 233 C N -0.132 119.096 119.300 -0.120 0.000 2.391 233 C HA -0.227 4.234 4.460 0.000 0.000 0.276 233 C C 2.713 177.642 174.990 -0.102 0.000 1.217 233 C CA 1.340 60.294 59.018 -0.106 0.000 1.766 233 C CB -1.007 26.700 27.740 -0.055 0.000 2.046 233 C HN 0.714 nan 8.230 nan 0.000 0.475 234 E N -0.037 120.117 120.200 -0.077 0.000 2.012 234 E HA -0.233 4.117 4.350 0.000 0.000 0.197 234 E C 2.239 178.794 176.600 -0.074 0.000 1.007 234 E CA 1.464 57.823 56.400 -0.069 0.000 0.816 234 E CB -0.158 29.515 29.700 -0.046 0.000 0.762 234 E HN 0.419 nan 8.360 nan 0.000 0.451 235 M N 0.360 119.935 119.600 -0.041 0.000 2.144 235 M HA -0.204 4.277 4.480 0.000 0.000 0.260 235 M C 2.433 178.727 176.300 -0.011 0.000 1.067 235 M CA 1.333 56.655 55.300 0.037 0.000 1.095 235 M CB -0.973 31.635 32.600 0.014 0.000 1.365 235 M HN 0.262 nan 8.290 nan 0.000 0.406 236 L N -0.866 120.299 121.223 -0.096 0.000 2.056 236 L HA -0.110 4.230 4.340 0.000 0.000 0.207 236 L C 2.704 179.497 176.870 -0.129 0.000 1.078 236 L CA 1.245 56.005 54.840 -0.132 0.000 0.749 236 L CB -1.292 40.602 42.059 -0.276 0.000 0.901 236 L HN 0.374 nan 8.230 nan 0.000 0.433 237 G N -0.062 108.654 108.800 -0.140 0.000 2.421 237 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 237 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 237 G C 1.722 176.516 174.900 -0.177 0.000 1.171 237 G CA 0.899 45.917 45.100 -0.137 0.000 0.775 237 G HN 0.261 nan 8.290 nan 0.000 0.543 238 K N -1.013 119.223 120.400 -0.272 0.000 2.067 238 K HA 0.065 4.386 4.320 0.000 0.000 0.203 238 K C 1.393 177.628 176.600 -0.608 0.000 1.048 238 K CA 0.747 56.702 56.287 -0.554 0.000 0.954 238 K CB -0.019 31.965 32.500 -0.860 0.000 0.737 238 K HN 0.409 nan 8.250 nan 0.000 0.444 239 Y N -0.956 119.326 120.300 -0.030 0.000 2.557 239 Y HA 0.312 4.862 4.550 0.000 0.000 0.247 239 Y C 1.600 177.507 175.900 0.011 0.000 1.164 239 Y CA -0.226 57.868 58.100 -0.010 0.000 1.218 239 Y CB 0.399 38.841 38.460 -0.030 0.000 1.210 239 Y HN 0.133 nan 8.280 nan 0.000 0.529 240 G N 0.631 109.492 108.800 0.102 0.000 2.469 240 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 240 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 240 G C 1.717 176.731 174.900 0.191 0.000 1.150 240 G CA 1.727 46.903 45.100 0.126 0.000 0.763 240 G HN 0.460 nan 8.290 nan 0.000 0.561 241 S N 0.208 115.999 115.700 0.152 0.000 2.439 241 S HA 0.056 4.526 4.470 0.000 0.000 0.224 241 S C 2.458 177.185 174.600 0.212 0.000 1.029 241 S CA 1.100 59.409 58.200 0.182 0.000 0.946 241 S CB 0.032 63.330 63.200 0.164 0.000 0.797 241 S HN 0.332 nan 8.310 nan 0.000 0.504 242 S N 2.564 118.395 115.700 0.217 0.000 2.325 242 S HA 0.194 4.664 4.470 0.000 0.000 0.213 242 S C 0.868 175.620 174.600 0.253 0.000 1.031 242 S CA 0.463 58.817 58.200 0.257 0.000 0.984 242 S CB -0.642 62.717 63.200 0.265 0.000 0.939 242 S HN 0.368 nan 8.310 nan 0.000 0.438 243 L N 2.159 123.475 121.223 0.154 0.000 2.436 243 L HA 0.264 4.604 4.340 0.000 0.000 0.265 243 L C 0.787 177.487 176.870 -0.284 0.000 1.168 243 L CA -0.496 54.352 54.840 0.013 0.000 0.815 243 L CB 0.230 42.256 42.059 -0.055 0.000 1.109 243 L HN 0.256 nan 8.230 nan 0.000 0.462 244 E N 1.081 120.987 120.200 -0.491 0.000 2.414 244 E HA -0.107 4.244 4.350 0.000 0.000 0.263 244 E C 0.507 176.911 176.600 -0.326 0.000 1.000 244 E CA 0.145 56.115 56.400 -0.716 0.000 0.914 244 E CB 0.659 30.092 29.700 -0.444 0.000 0.948 244 E HN 0.417 nan 8.360 nan 0.000 0.444 245 F N 3.323 123.015 119.950 -0.429 0.000 2.091 245 F HA -0.286 4.241 4.527 0.000 0.000 0.299 245 F C 2.503 178.127 175.800 -0.295 0.000 1.103 245 F CA 2.492 60.325 58.000 -0.278 0.000 1.228 245 F CB -0.453 38.410 39.000 -0.229 0.000 0.984 245 F HN 0.623 nan 8.300 nan 0.000 0.477 246 T N -2.777 111.608 114.554 -0.281 0.000 2.915 246 T HA -0.124 4.226 4.350 0.000 0.000 0.269 246 T C 1.708 176.169 174.700 -0.398 0.000 1.071 246 T CA 1.257 63.038 62.100 -0.531 0.000 1.132 246 T CB -0.334 68.338 68.868 -0.327 0.000 0.878 246 T HN 0.229 nan 8.240 nan 0.000 0.479 247 E N 1.055 121.102 120.200 -0.256 0.000 2.112 247 E HA 0.115 4.466 4.350 0.000 0.000 0.190 247 E C 2.185 178.646 176.600 -0.233 0.000 0.979 247 E CA 0.470 56.764 56.400 -0.176 0.000 0.814 247 E CB -0.528 29.090 29.700 -0.136 0.000 0.762 247 E HN 0.500 nan 8.360 nan 0.000 0.460 248 L N 0.643 121.674 121.223 -0.319 0.000 2.083 248 L HA -0.143 4.197 4.340 0.000 0.000 0.209 248 L C 2.315 178.952 176.870 -0.388 0.000 1.083 248 L CA 0.864 55.502 54.840 -0.337 0.000 0.752 248 L CB -0.141 41.708 42.059 -0.350 0.000 0.899 248 L HN 0.093 nan 8.230 nan 0.000 0.433 249 L N -0.869 120.017 121.223 -0.561 0.000 2.083 249 L HA -0.220 4.120 4.340 0.000 0.000 0.209 249 L C 2.447 179.266 176.870 -0.086 0.000 1.083 249 L CA 1.711 56.293 54.840 -0.431 0.000 0.752 249 L CB -0.881 40.739 42.059 -0.732 0.000 0.899 249 L HN 0.261 nan 8.230 nan 0.000 0.433 250 T N -0.010 114.530 114.554 -0.024 0.000 2.833 250 T HA -0.136 4.214 4.350 0.000 0.000 0.269 250 T C 1.859 176.568 174.700 0.015 0.000 1.054 250 T CA 0.924 63.091 62.100 0.112 0.000 1.135 250 T CB -0.103 68.828 68.868 0.106 0.000 0.869 250 T HN 0.023 nan 8.240 nan 0.000 0.466 251 L N 0.952 122.135 121.223 -0.067 0.000 2.046 251 L HA -0.024 4.316 4.340 0.000 0.000 0.208 251 L C 2.655 179.501 176.870 -0.040 0.000 1.077 251 L CA 1.175 55.971 54.840 -0.074 0.000 0.747 251 L CB -1.384 40.598 42.059 -0.129 0.000 0.896 251 L HN 0.152 nan 8.230 nan 0.000 0.432 252 V N 0.012 119.892 119.914 -0.056 0.000 2.392 252 V HA -0.297 3.823 4.120 0.000 0.000 0.249 252 V C 2.351 178.479 176.094 0.056 0.000 1.059 252 V CA 1.495 63.772 62.300 -0.038 0.000 1.051 252 V CB -0.715 31.034 31.823 -0.123 0.000 0.658 252 V HN 0.454 nan 8.190 nan 0.000 0.455 253 N N 0.349 119.110 118.700 0.101 0.000 2.018 253 N HA -0.220 4.520 4.740 0.000 0.000 0.196 253 N C 1.986 177.541 175.510 0.075 0.000 1.043 253 N CA 1.936 55.062 53.050 0.127 0.000 0.856 253 N CB -0.459 38.111 38.487 0.138 0.000 1.042 253 N HN 0.427 nan 8.380 nan 0.000 0.423 254 R N 0.916 121.439 120.500 0.039 0.000 2.081 254 R HA -0.017 4.324 4.340 0.000 0.000 0.235 254 R C 1.940 178.240 176.300 -0.001 0.000 1.131 254 R CA 1.101 57.209 56.100 0.014 0.000 0.960 254 R CB 0.076 30.375 30.300 -0.003 0.000 0.856 254 R HN 0.105 nan 8.270 nan 0.000 0.436 255 K N 0.086 120.483 120.400 -0.005 0.000 1.985 255 K HA -0.112 4.209 4.320 0.000 0.000 0.210 255 K C 2.043 178.617 176.600 -0.043 0.000 1.047 255 K CA 1.650 57.920 56.287 -0.029 0.000 0.932 255 K CB -0.373 32.110 32.500 -0.029 0.000 0.716 255 K HN 0.070 nan 8.250 nan 0.000 0.439 256 V N 1.687 121.611 119.914 0.016 0.000 2.255 256 V HA -0.262 3.858 4.120 0.000 0.000 0.247 256 V C 2.421 178.540 176.094 0.042 0.000 1.051 256 V CA 2.313 64.652 62.300 0.065 0.000 1.018 256 V CB -0.807 31.149 31.823 0.222 0.000 0.641 256 V HN 0.495 nan 8.190 nan 0.000 0.445 257 S N -0.920 114.814 115.700 0.057 0.000 2.537 257 S HA -0.209 4.261 4.470 0.000 0.000 0.240 257 S C 1.672 176.273 174.600 0.000 0.000 0.981 257 S CA 1.615 59.843 58.200 0.047 0.000 0.948 257 S CB -0.272 62.957 63.200 0.048 0.000 0.759 257 S HN 0.755 nan 8.310 nan 0.000 0.531 258 Q N -0.714 119.058 119.800 -0.047 0.000 2.353 258 Q HA 0.313 4.653 4.340 0.000 0.000 0.240 258 Q C 2.227 178.127 176.000 -0.167 0.000 0.868 258 Q CA -0.341 55.416 55.803 -0.077 0.000 0.944 258 Q CB 0.132 28.834 28.738 -0.060 0.000 1.104 258 Q HN 0.426 nan 8.270 nan 0.000 0.531 259 R N 0.858 121.192 120.500 -0.277 0.000 2.075 259 R HA -0.109 4.232 4.340 0.000 0.000 0.232 259 R C 2.519 178.347 176.300 -0.785 0.000 1.126 259 R CA 1.620 57.371 56.100 -0.582 0.000 0.963 259 R CB 0.046 29.847 30.300 -0.831 0.000 0.858 259 R HN 0.133 nan 8.270 nan 0.000 0.435 260 R N 0.431 120.629 120.500 -0.504 0.000 2.066 260 R HA -0.044 4.296 4.340 0.000 0.000 0.232 260 R C 2.522 178.851 176.300 0.047 0.000 1.131 260 R CA 1.667 57.765 56.100 -0.002 0.000 0.955 260 R CB -1.929 28.623 30.300 0.420 0.000 0.851 260 R HN 0.332 nan 8.270 nan 0.000 0.432 261 V N 1.546 121.458 119.914 -0.004 0.000 2.380 261 V HA -0.317 3.803 4.120 0.000 0.000 0.251 261 V C 1.997 178.090 176.094 -0.001 0.000 1.063 261 V CA 2.981 65.289 62.300 0.014 0.000 1.055 261 V CB -0.565 31.257 31.823 -0.003 0.000 0.657 261 V HN 0.501 nan 8.190 nan 0.000 0.455 262 D N -0.339 120.024 120.400 -0.062 0.000 2.091 262 D HA 0.020 4.661 4.640 0.000 0.000 0.199 262 D C 2.155 178.455 176.300 -0.000 0.000 0.980 262 D CA 2.000 55.971 54.000 -0.048 0.000 0.831 262 D CB -0.627 40.117 40.800 -0.095 0.000 0.987 262 D HN 0.591 nan 8.370 nan 0.000 0.460 263 F N 1.280 121.232 119.950 0.003 0.000 2.206 263 F HA 0.176 4.704 4.527 0.000 0.000 0.298 263 F C 2.203 178.133 175.800 0.216 0.000 1.090 263 F CA 0.559 58.650 58.000 0.153 0.000 1.323 263 F CB -1.443 37.755 39.000 0.329 0.000 1.028 263 F HN 0.423 nan 8.300 nan 0.000 0.492 274 Q N -1.270 118.567 119.800 0.062 0.000 2.451 274 Q HA -0.025 4.315 4.340 0.000 0.000 0.305 274 Q C 0.216 176.269 176.000 0.088 0.000 1.345 274 Q CA 1.266 57.119 55.803 0.083 0.000 0.854 274 Q CB -3.020 25.804 28.738 0.143 0.000 1.162 274 Q HN 2.058 nan 8.270 nan 0.000 0.440 275 V N -0.011 119.938 119.914 0.058 0.000 2.385 275 V HA 0.515 4.635 4.120 0.000 0.000 0.269 275 V C -1.604 174.526 176.094 0.061 0.000 1.043 275 V CA -1.382 60.955 62.300 0.062 0.000 0.906 275 V CB 1.027 32.871 31.823 0.035 0.000 0.995 275 V HN 0.551 nan 8.190 nan 0.000 0.467 276 P HA 0.219 nan 4.420 nan 0.000 0.273 276 P C -0.358 177.019 177.300 0.129 0.000 1.258 276 P CA -0.267 62.910 63.100 0.128 0.000 0.802 276 P CB 0.479 32.375 31.700 0.327 0.000 1.040 277 C N 0.482 119.896 119.300 0.191 0.000 3.171 277 C HA 0.756 5.217 4.460 0.000 0.000 0.336 277 C C -1.820 173.358 174.990 0.314 0.000 1.198 277 C CA -0.482 58.624 59.018 0.147 0.000 1.319 277 C CB -0.301 27.501 27.740 0.103 0.000 1.682 277 C HN 0.549 nan 8.230 nan 0.000 0.497 278 F N 2.716 122.783 119.950 0.195 0.000 2.588 278 F HA 0.896 5.423 4.527 0.000 0.000 0.310 278 F C -0.424 175.477 175.800 0.169 0.000 1.082 278 F CA -0.817 57.286 58.000 0.171 0.000 0.929 278 F CB 1.183 40.257 39.000 0.123 0.000 1.254 278 F HN 0.830 nan 8.300 nan 0.000 0.455 279 A N 2.084 125.123 122.820 0.365 0.000 2.304 279 A HA 0.667 4.987 4.320 0.000 0.000 0.314 279 A C -0.814 176.961 177.584 0.319 0.000 1.187 279 A CA -0.634 51.563 52.037 0.267 0.000 0.810 279 A CB 1.025 20.174 19.000 0.247 0.000 1.183 279 A HN 0.923 nan 8.150 nan 0.000 0.487 280 S N 2.215 118.100 115.700 0.308 0.000 2.451 280 S HA 0.596 5.066 4.470 0.000 0.000 0.301 280 S C 0.159 174.889 174.600 0.216 0.000 1.116 280 S CA -0.448 57.926 58.200 0.290 0.000 1.093 280 S CB 0.415 63.806 63.200 0.317 0.000 1.017 280 S HN 0.610 nan 8.310 nan 0.000 0.482 281 M N 4.998 124.733 119.600 0.225 0.000 2.685 281 M HA 0.367 4.847 4.480 0.000 0.000 0.355 281 M C -0.783 175.647 176.300 0.215 0.000 1.197 281 M CA -0.043 55.379 55.300 0.203 0.000 0.947 281 M CB 0.331 33.063 32.600 0.219 0.000 1.346 281 M HN 0.429 nan 8.290 nan 0.000 0.516 282 L N -0.002 121.355 121.223 0.224 0.000 2.439 282 L HA 0.244 4.584 4.340 0.000 0.000 0.269 282 L C 1.410 178.396 176.870 0.193 0.000 1.179 282 L CA -0.005 55.002 54.840 0.278 0.000 0.828 282 L CB 0.831 43.075 42.059 0.308 0.000 1.106 282 L HN 0.365 nan 8.230 nan 0.000 0.467 283 T N -2.300 112.344 114.554 0.150 0.000 2.985 283 T HA 0.256 4.606 4.350 0.000 0.000 0.254 283 T C 0.527 175.118 174.700 -0.182 0.000 1.021 283 T CA -0.133 61.959 62.100 -0.014 0.000 0.957 283 T CB 0.393 69.253 68.868 -0.013 0.000 1.047 283 T HN 0.494 nan 8.240 nan 0.000 0.511 284 K N 0.258 120.424 120.400 -0.390 0.000 2.399 284 K HA 0.601 4.921 4.320 0.000 0.000 0.260 284 K C -0.972 175.517 176.600 -0.186 0.000 1.049 284 K CA -1.071 54.940 56.287 -0.459 0.000 0.890 284 K CB 1.814 33.766 32.500 -0.913 0.000 1.430 284 K HN -0.078 nan 8.250 nan 0.000 0.459 285 K N 0.905 121.245 120.400 -0.100 0.000 2.098 285 K HA 0.390 4.711 4.320 0.000 0.000 0.257 285 K C -0.818 175.822 176.600 0.066 0.000 0.999 285 K CA -0.550 55.742 56.287 0.007 0.000 0.924 285 K CB 0.673 33.198 32.500 0.040 0.000 1.028 285 K HN 0.273 nan 8.250 nan 0.000 0.466 286 L N 2.903 124.086 121.223 -0.067 0.000 2.372 286 L HA 0.355 4.695 4.340 0.000 0.000 0.274 286 L C -1.474 175.062 176.870 -0.556 0.000 0.988 286 L CA -0.512 54.194 54.840 -0.223 0.000 0.833 286 L CB 1.103 43.021 42.059 -0.234 0.000 1.236 286 L HN 0.763 nan 8.230 nan 0.000 0.410 287 H N 3.643 122.365 119.070 -0.580 0.000 2.717 287 H HA 0.386 4.942 4.556 0.000 0.000 0.366 287 H C -0.923 173.912 175.328 -0.822 0.000 1.132 287 H CA -0.207 55.379 56.048 -0.769 0.000 1.180 287 H CB 1.983 31.106 29.762 -1.064 0.000 1.678 287 H HN 0.382 nan 8.280 nan 0.000 0.537 288 F N 3.023 122.852 119.950 -0.201 0.000 2.883 288 F HA 0.237 4.764 4.527 0.000 0.000 0.312 288 F C -0.511 175.261 175.800 -0.047 0.000 1.246 288 F CA -0.832 57.105 58.000 -0.105 0.000 1.238 288 F CB -0.705 38.270 39.000 -0.042 0.000 1.195 288 F HN 0.362 nan 8.300 nan 0.000 0.526 289 F N 1.244 121.310 119.950 0.192 0.000 2.628 289 F HA 0.184 4.711 4.527 0.000 0.000 0.362 289 F C -0.941 174.907 175.800 0.081 0.000 1.148 289 F CA -2.069 55.993 58.000 0.103 0.000 1.352 289 F CB -0.585 38.436 39.000 0.035 0.000 1.081 289 F HN 0.113 nan 8.300 nan 0.000 0.605 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.176 63.100 0.127 0.000 0.800 290 P CB 0.000 31.754 31.700 0.090 0.000 0.726