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 2wdp_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 QACRGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VXXXXDPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KSN 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 0.000 175.799 175.800 -0.002 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 31 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 32 D N 7.364 127.406 120.400 -0.597 0.000 2.473 32 D HA 0.506 5.144 4.640 -0.003 0.000 0.253 32 D C -2.165 173.899 176.300 -0.393 0.000 1.233 32 D CA -2.251 51.562 54.000 -0.312 0.000 0.908 32 D CB 2.365 43.037 40.800 -0.213 0.000 1.170 32 D HN 0.189 nan 8.370 nan 0.000 0.558 33 P HA 0.029 nan 4.420 nan 0.000 0.223 33 P C 0.498 177.769 177.300 -0.048 0.000 1.144 33 P CA 0.617 63.701 63.100 -0.027 0.000 0.783 33 P CB 0.354 32.099 31.700 0.075 0.000 0.771 34 A N -0.980 121.800 122.820 -0.066 0.000 2.503 34 A HA 0.115 4.433 4.320 -0.003 0.000 0.263 34 A C 0.721 178.272 177.584 -0.055 0.000 1.258 34 A CA -0.305 51.714 52.037 -0.030 0.000 0.936 34 A CB -0.727 18.272 19.000 -0.001 0.000 1.070 34 A HN 0.108 nan 8.150 nan 0.000 0.522 35 E N 1.856 121.976 120.200 -0.133 0.000 2.452 35 E HA 0.163 4.511 4.350 -0.003 0.000 0.261 35 E C -0.053 176.476 176.600 -0.118 0.000 0.987 35 E CA 0.272 56.582 56.400 -0.149 0.000 0.926 35 E CB 0.348 29.902 29.700 -0.243 0.000 0.934 35 E HN 0.560 nan 8.360 nan 0.000 0.452 36 K N 2.895 123.245 120.400 -0.083 0.000 2.443 36 K HA 0.250 4.568 4.320 -0.003 0.000 0.251 36 K C -1.160 175.393 176.600 -0.079 0.000 0.972 36 K CA -0.923 55.339 56.287 -0.042 0.000 0.833 36 K CB 0.712 33.279 32.500 0.111 0.000 1.317 36 K HN 0.288 nan 8.250 nan 0.000 0.441 37 Y N 1.697 121.996 120.300 -0.001 0.000 2.712 37 Y HA -0.007 4.541 4.550 -0.003 0.000 0.333 37 Y C 0.355 176.274 175.900 0.032 0.000 1.225 37 Y CA 0.245 58.348 58.100 0.004 0.000 1.499 37 Y CB 0.520 38.963 38.460 -0.029 0.000 1.288 37 Y HN 0.316 nan 8.280 nan 0.000 0.575 38 K N 4.145 124.672 120.400 0.212 0.000 2.378 38 K HA 0.117 4.436 4.320 -0.003 0.000 0.288 38 K C -0.167 176.580 176.600 0.245 0.000 1.057 38 K CA 0.178 56.573 56.287 0.180 0.000 0.971 38 K CB 0.289 32.872 32.500 0.139 0.000 0.975 38 K HN 0.554 nan 8.250 nan 0.000 0.475 39 M N 3.357 123.071 119.600 0.190 0.000 2.963 39 M HA 0.036 4.514 4.480 -0.003 0.000 0.350 39 M C -0.331 176.080 176.300 0.185 0.000 1.253 39 M CA -0.184 55.231 55.300 0.190 0.000 0.856 39 M CB 0.065 32.731 32.600 0.111 0.000 1.356 39 M HN 0.512 nan 8.290 nan 0.000 0.510 40 D N -1.656 118.845 120.400 0.169 0.000 2.559 40 D HA 0.140 4.778 4.640 -0.003 0.000 0.234 40 D C 0.154 176.448 176.300 -0.011 0.000 1.226 40 D CA -0.155 53.878 54.000 0.055 0.000 0.830 40 D CB -0.245 40.549 40.800 -0.008 0.000 1.028 40 D HN 0.198 nan 8.370 nan 0.000 0.492 41 H N 0.046 119.126 119.070 0.017 0.000 2.581 41 H HA 0.330 4.884 4.556 -0.003 0.000 0.369 41 H C 1.556 176.884 175.328 -0.000 0.000 1.351 41 H CA -0.315 55.740 56.048 0.012 0.000 1.434 41 H CB 1.139 30.910 29.762 0.015 0.000 1.558 41 H HN -0.136 nan 8.280 nan 0.000 0.608 42 R N -0.026 120.554 120.500 0.133 0.000 2.081 42 R HA -0.015 4.323 4.340 -0.003 0.000 0.235 42 R C -0.144 176.180 176.300 0.040 0.000 1.131 42 R CA 1.336 57.472 56.100 0.061 0.000 0.960 42 R CB 0.265 30.594 30.300 0.049 0.000 0.856 42 R HN 0.502 nan 8.270 nan 0.000 0.436 43 R N -0.812 119.713 120.500 0.041 0.000 2.778 43 R HA 0.197 4.535 4.340 -0.003 0.000 0.277 43 R C 0.442 176.702 176.300 -0.067 0.000 0.977 43 R CA -0.834 55.255 56.100 -0.018 0.000 0.950 43 R CB 1.324 31.611 30.300 -0.022 0.000 1.165 43 R HN -0.058 nan 8.270 nan 0.000 0.474 44 R N 0.881 121.280 120.500 -0.168 0.000 2.081 44 R HA 0.000 4.338 4.340 -0.003 0.000 0.235 44 R C 0.375 176.480 176.300 -0.324 0.000 1.131 44 R CA 1.908 57.797 56.100 -0.352 0.000 0.960 44 R CB -0.241 29.634 30.300 -0.708 0.000 0.856 44 R HN 0.926 nan 8.270 nan 0.000 0.436 45 G N -1.809 106.877 108.800 -0.190 0.000 2.354 45 G HA2 0.004 3.962 3.960 -0.003 0.000 0.582 45 G HA3 0.004 3.962 3.960 -0.003 0.000 0.582 45 G C -1.104 173.864 174.900 0.114 0.000 1.316 45 G CA -0.498 44.600 45.100 -0.003 0.000 0.995 45 G HN 0.132 nan 8.290 nan 0.000 0.573 46 I N 1.047 121.723 120.570 0.176 0.000 2.519 46 I HA 0.520 4.688 4.170 -0.003 0.000 0.287 46 I C 0.949 177.000 176.117 -0.111 0.000 1.047 46 I CA -0.064 61.306 61.300 0.117 0.000 1.381 46 I CB 1.647 39.759 38.000 0.188 0.000 1.417 46 I HN 0.901 nan 8.210 nan 0.000 0.540 47 A N 7.625 130.288 122.820 -0.262 0.000 2.293 47 A HA 0.522 4.840 4.320 -0.003 0.000 0.312 47 A C -0.714 176.567 177.584 -0.506 0.000 1.309 47 A CA -0.471 51.128 52.037 -0.730 0.000 0.839 47 A CB 0.540 18.921 19.000 -1.031 0.000 1.155 47 A HN 0.732 nan 8.150 nan 0.000 0.501 48 L N 4.201 125.095 121.223 -0.548 0.000 2.281 48 L HA 0.541 4.879 4.340 -0.003 0.000 0.285 48 L C -0.918 175.735 176.870 -0.362 0.000 1.074 48 L CA -0.440 54.224 54.840 -0.295 0.000 0.817 48 L CB 0.398 42.399 42.059 -0.096 0.000 1.168 48 L HN 0.616 nan 8.230 nan 0.000 0.434 49 I N 5.813 126.185 120.570 -0.331 0.000 2.328 49 I HA 0.213 4.381 4.170 -0.003 0.000 0.287 49 I C -0.842 175.056 176.117 -0.366 0.000 1.012 49 I CA -0.307 60.818 61.300 -0.293 0.000 1.195 49 I CB 1.183 39.044 38.000 -0.232 0.000 1.350 49 I HN 0.488 nan 8.210 nan 0.000 0.464 50 F N 6.972 126.658 119.950 -0.441 0.000 2.402 50 F HA 0.435 4.960 4.527 -0.003 0.000 0.355 50 F C -0.274 175.285 175.800 -0.403 0.000 1.123 50 F CA -0.492 57.204 58.000 -0.506 0.000 1.021 50 F CB 0.802 39.622 39.000 -0.299 0.000 1.160 50 F HN 0.368 nan 8.300 nan 0.000 0.451 51 N N 3.657 121.902 118.700 -0.759 0.000 2.426 51 N HA 0.102 4.840 4.740 -0.003 0.000 0.257 51 N C -1.280 173.846 175.510 -0.640 0.000 1.002 51 N CA -0.543 52.167 53.050 -0.567 0.000 0.942 51 N CB 0.316 38.576 38.487 -0.378 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 H N 2.416 121.137 119.070 -0.581 0.000 2.934 52 H HA 0.168 4.722 4.556 -0.004 0.000 0.273 52 H C 0.086 175.396 175.328 -0.031 0.000 1.121 52 H CA 0.294 56.161 56.048 -0.302 0.000 1.451 52 H CB 0.440 30.011 29.762 -0.317 0.000 1.469 52 H HN 0.581 nan 8.280 nan 0.000 0.476 53 E N 4.122 124.240 120.200 -0.138 0.000 2.414 53 E HA 0.017 4.365 4.350 -0.003 0.000 0.208 53 E C 0.522 177.057 176.600 -0.109 0.000 0.820 53 E CA -0.080 56.259 56.400 -0.101 0.000 1.143 53 E CB 0.342 29.986 29.700 -0.093 0.000 1.150 53 E HN 0.722 nan 8.360 nan 0.000 0.540 54 R N 0.624 121.032 120.500 -0.153 0.000 2.734 54 R HA 0.010 4.348 4.340 -0.003 0.000 0.266 54 R C -0.243 175.907 176.300 -0.250 0.000 1.044 54 R CA 0.105 56.029 56.100 -0.294 0.000 1.128 54 R CB 0.062 30.068 30.300 -0.491 0.000 1.010 54 R HN -0.126 nan 8.270 nan 0.000 0.461 55 F N -2.411 117.379 119.950 -0.267 0.000 2.748 55 F HA -0.225 4.301 4.527 -0.002 0.000 0.370 55 F C -0.260 174.866 175.800 -1.123 0.000 0.620 55 F CA 0.406 58.065 58.000 -0.569 0.000 1.233 55 F CB -2.274 36.765 39.000 0.066 0.000 1.708 55 F HN 0.587 nan 8.300 nan 0.000 0.298 56 F N 0.046 119.419 119.950 -0.961 0.000 2.420 56 F HA 0.543 5.068 4.527 -0.003 0.000 0.342 56 F C 0.360 175.604 175.800 -0.926 0.000 1.113 56 F CA -0.452 56.888 58.000 -1.100 0.000 1.059 56 F CB 0.822 39.273 39.000 -0.914 0.000 1.128 56 F HN 0.051 nan 8.300 nan 0.000 0.475 57 W N 1.714 122.762 121.300 -0.419 0.000 1.583 57 W HA 0.152 4.810 4.660 -0.004 0.000 0.214 57 W C 0.367 176.761 176.519 -0.208 0.000 0.808 57 W CA -0.386 56.837 57.345 -0.204 0.000 0.964 57 W CB -0.541 28.831 29.460 -0.147 0.000 0.909 57 W HN 0.454 nan 8.180 nan 0.000 0.503 58 H N 2.682 121.564 119.070 -0.314 0.000 4.313 58 H HA 0.162 4.717 4.556 -0.003 0.000 0.194 58 H C 0.352 175.617 175.328 -0.104 0.000 1.339 58 H CA 0.044 55.936 56.048 -0.260 0.000 1.317 58 H CB -0.348 29.144 29.762 -0.451 0.000 1.521 58 H HN -0.137 nan 8.280 nan 0.000 0.809 59 L N 3.335 124.549 121.223 -0.015 0.000 2.384 59 L HA 0.103 4.441 4.340 -0.003 0.000 0.258 59 L C 0.652 177.469 176.870 -0.088 0.000 1.266 59 L CA 0.225 55.072 54.840 0.012 0.000 1.162 59 L CB -1.323 40.763 42.059 0.045 0.000 1.375 59 L HN 0.572 nan 8.230 nan 0.000 0.420 60 T N -1.097 113.323 114.554 -0.224 0.000 2.788 60 T HA 0.145 4.493 4.350 -0.003 0.000 0.287 60 T C 1.294 175.941 174.700 -0.089 0.000 1.007 60 T CA -0.528 61.459 62.100 -0.188 0.000 1.005 60 T CB 1.290 69.995 68.868 -0.273 0.000 1.012 60 T HN 0.326 nan 8.240 nan 0.000 0.530 61 L N 1.805 122.994 121.223 -0.058 0.000 2.044 61 L HA 0.207 4.545 4.340 -0.003 0.000 0.205 61 L C -0.815 176.046 176.870 -0.015 0.000 1.075 61 L CA 1.314 56.138 54.840 -0.026 0.000 0.747 61 L CB -1.451 40.599 42.059 -0.015 0.000 0.903 61 L HN 0.547 nan 8.230 nan 0.000 0.435 62 P HA -0.238 nan 4.420 nan 0.000 0.217 62 P C 1.287 178.590 177.300 0.005 0.000 1.158 62 P CA 1.832 64.931 63.100 -0.001 0.000 0.887 62 P CB 0.015 31.713 31.700 -0.004 0.000 0.792 63 E N -1.120 119.083 120.200 0.004 0.000 2.051 63 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 63 E C 2.323 178.968 176.600 0.075 0.000 0.991 63 E CA 0.874 57.310 56.400 0.061 0.000 0.799 63 E CB -0.313 29.418 29.700 0.051 0.000 0.748 63 E HN 0.110 nan 8.360 nan 0.000 0.449 64 R N 0.725 121.245 120.500 0.034 0.000 2.075 64 R HA -0.051 4.287 4.340 -0.003 0.000 0.232 64 R C 2.277 178.579 176.300 0.002 0.000 1.126 64 R CA 1.189 57.305 56.100 0.027 0.000 0.963 64 R CB 0.093 30.398 30.300 0.008 0.000 0.858 64 R HN -0.002 nan 8.270 nan 0.000 0.435 65 R N -0.912 119.587 120.500 -0.001 0.000 2.090 65 R HA -0.023 4.315 4.340 -0.003 0.000 0.228 65 R C 2.260 178.554 176.300 -0.011 0.000 1.110 65 R CA 1.173 57.270 56.100 -0.006 0.000 0.973 65 R CB -0.290 30.010 30.300 -0.001 0.000 0.869 65 R HN 0.347 nan 8.270 nan 0.000 0.440 66 G N -0.022 108.773 108.800 -0.009 0.000 2.421 66 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.216 66 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.216 66 G C 1.328 176.198 174.900 -0.050 0.000 1.171 66 G CA 1.233 46.323 45.100 -0.016 0.000 0.775 66 G HN 0.225 nan 8.290 nan 0.000 0.543 67 T N 0.689 115.191 114.554 -0.087 0.000 2.635 67 T HA -0.241 4.107 4.350 -0.003 0.000 0.267 67 T C 2.475 177.113 174.700 -0.104 0.000 1.040 67 T CA 1.599 63.610 62.100 -0.148 0.000 1.156 67 T CB -0.685 68.056 68.868 -0.211 0.000 0.863 67 T HN 0.372 nan 8.240 nan 0.000 0.430 68 C N 1.603 120.860 119.300 -0.071 0.000 2.425 68 C HA 0.120 4.578 4.460 -0.003 0.000 0.277 68 C C 3.232 178.194 174.990 -0.048 0.000 1.280 68 C CA 0.113 59.096 59.018 -0.058 0.000 1.744 68 C CB -1.585 26.131 27.740 -0.040 0.000 1.989 68 C HN 0.668 nan 8.230 nan 0.000 0.491 69 A N 1.013 123.811 122.820 -0.037 0.000 1.877 69 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 69 A C 1.835 179.399 177.584 -0.033 0.000 1.186 69 A CA 2.238 54.259 52.037 -0.027 0.000 0.620 69 A CB -0.647 18.345 19.000 -0.014 0.000 0.822 69 A HN 0.512 nan 8.150 nan 0.000 0.443 70 D N -0.867 119.510 120.400 -0.039 0.000 2.104 70 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 70 D C 2.093 178.366 176.300 -0.046 0.000 0.994 70 D CA 1.482 55.459 54.000 -0.037 0.000 0.830 70 D CB -0.358 40.418 40.800 -0.041 0.000 0.959 70 D HN 0.520 nan 8.370 nan 0.000 0.452 71 R N 0.672 121.133 120.500 -0.065 0.000 2.094 71 R HA -0.168 4.170 4.340 -0.003 0.000 0.239 71 R C 1.560 177.830 176.300 -0.050 0.000 1.137 71 R CA 1.935 57.993 56.100 -0.070 0.000 0.943 71 R CB -0.056 30.189 30.300 -0.090 0.000 0.850 71 R HN 0.040 nan 8.270 nan 0.000 0.433 72 D N 0.070 120.443 120.400 -0.044 0.000 2.104 72 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 72 D C 1.609 177.889 176.300 -0.034 0.000 0.994 72 D CA 1.147 55.126 54.000 -0.035 0.000 0.830 72 D CB -0.608 40.174 40.800 -0.031 0.000 0.959 72 D HN 0.266 nan 8.370 nan 0.000 0.452 73 N N 0.406 119.083 118.700 -0.038 0.000 2.084 73 N HA -0.089 4.649 4.740 -0.003 0.000 0.190 73 N C 1.928 177.406 175.510 -0.054 0.000 1.030 73 N CA 0.683 53.705 53.050 -0.048 0.000 0.849 73 N CB -0.326 38.134 38.487 -0.046 0.000 1.012 73 N HN 0.175 nan 8.380 nan 0.000 0.423 74 L N -0.127 121.079 121.223 -0.029 0.000 2.156 74 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 74 L C 2.182 179.092 176.870 0.065 0.000 1.095 74 L CA 0.980 55.835 54.840 0.026 0.000 0.770 74 L CB -0.604 41.503 42.059 0.079 0.000 0.914 74 L HN 0.120 nan 8.230 nan 0.000 0.439 75 T N -0.727 113.836 114.554 0.014 0.000 2.746 75 T HA -0.234 4.114 4.350 -0.003 0.000 0.267 75 T C 2.020 176.728 174.700 0.013 0.000 1.039 75 T CA 1.433 63.542 62.100 0.014 0.000 1.142 75 T CB -0.179 68.681 68.868 -0.013 0.000 0.866 75 T HN 0.291 nan 8.240 nan 0.000 0.444 76 R N 0.571 121.059 120.500 -0.019 0.000 2.066 76 R HA -0.043 4.295 4.340 -0.003 0.000 0.232 76 R C 2.486 178.749 176.300 -0.062 0.000 1.131 76 R CA 0.983 57.063 56.100 -0.034 0.000 0.955 76 R CB -0.001 30.271 30.300 -0.046 0.000 0.851 76 R HN 0.121 nan 8.270 nan 0.000 0.432 77 R N -0.040 120.388 120.500 -0.121 0.000 2.073 77 R HA -0.104 4.234 4.340 -0.003 0.000 0.234 77 R C 2.178 178.312 176.300 -0.278 0.000 1.134 77 R CA 1.353 57.311 56.100 -0.238 0.000 0.952 77 R CB -0.906 29.174 30.300 -0.367 0.000 0.850 77 R HN 0.263 nan 8.270 nan 0.000 0.433 78 F N 1.070 120.943 119.950 -0.129 0.000 2.206 78 F HA -0.066 4.459 4.527 -0.003 0.000 0.298 78 F C 2.574 178.386 175.800 0.021 0.000 1.090 78 F CA 1.049 58.969 58.000 -0.132 0.000 1.323 78 F CB -0.489 38.291 39.000 -0.366 0.000 1.028 78 F HN -0.057 nan 8.300 nan 0.000 0.492 79 S N -0.260 115.518 115.700 0.131 0.000 2.382 79 S HA -0.196 4.272 4.470 -0.003 0.000 0.228 79 S C 1.535 176.168 174.600 0.054 0.000 1.027 79 S CA 1.513 59.769 58.200 0.093 0.000 0.991 79 S CB -0.369 62.856 63.200 0.042 0.000 0.823 79 S HN 0.326 nan 8.310 nan 0.000 0.469 80 D N 1.132 121.541 120.400 0.014 0.000 2.264 80 D HA 0.025 4.663 4.640 -0.003 0.000 0.208 80 D C 1.322 177.621 176.300 -0.003 0.000 0.966 80 D CA 0.591 54.586 54.000 -0.009 0.000 0.864 80 D CB -0.144 40.633 40.800 -0.039 0.000 0.933 80 D HN 0.342 nan 8.370 nan 0.000 0.499 81 L N -1.021 120.213 121.223 0.017 0.000 2.592 81 L HA 0.219 4.557 4.340 -0.003 0.000 0.227 81 L C 1.501 178.325 176.870 -0.077 0.000 1.127 81 L CA 0.330 55.171 54.840 0.001 0.000 0.884 81 L CB 0.213 42.263 42.059 -0.015 0.000 1.065 81 L HN 0.126 nan 8.230 nan 0.000 0.457 82 G N -0.727 108.048 108.800 -0.042 0.000 2.179 82 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 82 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 82 G C 0.167 174.971 174.900 -0.161 0.000 0.990 82 G CA -0.602 44.426 45.100 -0.121 0.000 0.646 82 G HN 0.132 nan 8.290 nan 0.000 0.517 83 F N 1.465 121.379 119.950 -0.061 0.000 2.450 83 F HA 0.472 4.998 4.527 -0.003 0.000 0.339 83 F C 1.049 176.811 175.800 -0.063 0.000 1.146 83 F CA 0.179 58.128 58.000 -0.084 0.000 1.267 83 F CB 0.787 39.709 39.000 -0.130 0.000 1.178 83 F HN 0.148 nan 8.300 nan 0.000 0.585 84 E N 2.208 122.485 120.200 0.128 0.000 2.089 84 E HA 0.370 4.718 4.350 -0.003 0.000 0.284 84 E C -1.467 175.163 176.600 0.050 0.000 1.023 84 E CA -0.494 55.945 56.400 0.065 0.000 0.819 84 E CB 0.806 30.527 29.700 0.036 0.000 1.076 84 E HN 0.390 nan 8.360 nan 0.000 0.396 85 V N 5.695 125.626 119.914 0.028 0.000 2.465 85 V HA 0.282 4.400 4.120 -0.003 0.000 0.279 85 V C 0.008 176.096 176.094 -0.010 0.000 1.045 85 V CA -0.515 61.770 62.300 -0.025 0.000 0.938 85 V CB 1.247 33.057 31.823 -0.022 0.000 0.986 85 V HN 0.593 nan 8.190 nan 0.000 0.467 86 K N 3.512 123.899 120.400 -0.022 0.000 2.413 86 K HA 0.544 4.862 4.320 -0.003 0.000 0.257 86 K C -1.139 175.454 176.600 -0.011 0.000 0.946 86 K CA -0.262 56.053 56.287 0.047 0.000 0.823 86 K CB 1.843 34.429 32.500 0.144 0.000 1.109 86 K HN 0.685 nan 8.250 nan 0.000 0.427 87 C N 3.464 122.768 119.300 0.007 0.000 2.435 87 C HA 0.825 5.283 4.460 -0.003 0.000 0.333 87 C C -0.310 174.696 174.990 0.026 0.000 1.202 87 C CA -0.720 58.237 59.018 -0.102 0.000 1.830 87 C CB -0.500 27.188 27.740 -0.086 0.000 2.326 87 C HN 0.865 nan 8.230 nan 0.000 0.507 88 F N 1.028 120.939 119.950 -0.066 0.000 2.817 88 F HA 0.720 5.245 4.527 -0.003 0.000 0.317 88 F C -0.930 174.708 175.800 -0.270 0.000 1.168 88 F CA -1.068 56.870 58.000 -0.104 0.000 0.911 88 F CB 0.771 39.755 39.000 -0.026 0.000 1.337 88 F HN 0.573 nan 8.300 nan 0.000 0.464 89 N N -1.471 117.251 118.700 0.037 0.000 3.167 89 N HA 0.489 5.227 4.740 -0.003 0.000 0.323 89 N C -1.099 174.322 175.510 -0.147 0.000 1.478 89 N CA -0.289 52.594 53.050 -0.279 0.000 0.753 89 N CB 0.972 39.325 38.487 -0.223 0.000 1.721 89 N HN 0.680 nan 8.380 nan 0.000 0.618 90 D N -1.123 119.159 120.400 -0.197 0.000 2.479 90 D HA 0.168 4.806 4.640 -0.003 0.000 0.218 90 D C 0.986 177.262 176.300 -0.040 0.000 1.177 90 D CA -0.208 53.774 54.000 -0.030 0.000 0.830 90 D CB -0.394 40.469 40.800 0.105 0.000 1.014 90 D HN 0.451 nan 8.370 nan 0.000 0.503 91 L N -0.394 120.793 121.223 -0.059 0.000 2.083 91 L HA -0.045 4.293 4.340 -0.003 0.000 0.209 91 L C 1.344 178.199 176.870 -0.026 0.000 1.083 91 L CA 0.938 55.748 54.840 -0.050 0.000 0.752 91 L CB -0.143 41.894 42.059 -0.037 0.000 0.899 91 L HN -0.047 nan 8.230 nan 0.000 0.433 92 K N 0.351 120.743 120.400 -0.012 0.000 2.293 92 K HA 0.372 4.690 4.320 -0.003 0.000 0.267 92 K C 0.064 176.665 176.600 0.002 0.000 1.010 92 K CA -0.301 55.986 56.287 -0.001 0.000 0.875 92 K CB 1.537 34.037 32.500 -0.001 0.000 1.106 92 K HN -0.013 nan 8.250 nan 0.000 0.450 93 A N 4.907 127.731 122.820 0.008 0.000 2.728 93 A HA 0.034 4.352 4.320 -0.003 0.000 0.258 93 A C 0.724 178.317 177.584 0.015 0.000 1.454 93 A CA 0.167 52.216 52.037 0.019 0.000 1.146 93 A CB -0.601 18.416 19.000 0.028 0.000 0.985 93 A HN 0.983 nan 8.150 nan 0.000 0.603 94 E N -0.829 119.372 120.200 0.002 0.000 2.571 94 E HA -0.051 4.297 4.350 -0.003 0.000 0.204 94 E C 1.178 177.762 176.600 -0.027 0.000 0.851 94 E CA 0.488 56.882 56.400 -0.009 0.000 1.358 94 E CB -0.491 29.204 29.700 -0.008 0.000 1.327 94 E HN 0.599 nan 8.360 nan 0.000 0.665 95 E N 1.619 121.799 120.200 -0.034 0.000 2.465 95 E HA 0.043 4.391 4.350 -0.003 0.000 0.191 95 E C 1.835 178.373 176.600 -0.103 0.000 1.053 95 E CA -0.034 56.330 56.400 -0.060 0.000 0.869 95 E CB 0.214 29.883 29.700 -0.052 0.000 0.977 95 E HN 0.258 nan 8.360 nan 0.000 0.483 96 L N 0.449 121.632 121.223 -0.068 0.000 2.044 96 L HA -0.031 4.307 4.340 -0.003 0.000 0.205 96 L C 1.868 178.691 176.870 -0.078 0.000 1.075 96 L CA 1.427 56.223 54.840 -0.073 0.000 0.747 96 L CB -0.437 41.662 42.059 0.066 0.000 0.903 96 L HN 0.170 nan 8.230 nan 0.000 0.435 97 L N -0.842 120.366 121.223 -0.024 0.000 2.083 97 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 97 L C 2.395 179.251 176.870 -0.024 0.000 1.083 97 L CA 1.296 56.131 54.840 -0.009 0.000 0.752 97 L CB -0.921 41.122 42.059 -0.025 0.000 0.899 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 L N -0.425 120.761 121.223 -0.062 0.000 1.963 98 L HA -0.301 4.037 4.340 -0.003 0.000 0.220 98 L C 2.545 179.378 176.870 -0.063 0.000 1.076 98 L CA 1.867 56.675 54.840 -0.053 0.000 0.772 98 L CB -0.918 41.096 42.059 -0.074 0.000 0.892 98 L HN 0.215 nan 8.230 nan 0.000 0.435 99 K N -0.559 119.719 120.400 -0.203 0.000 2.152 99 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 99 K C 2.147 178.639 176.600 -0.179 0.000 1.048 99 K CA 1.368 57.451 56.287 -0.340 0.000 0.933 99 K CB -0.568 31.329 32.500 -1.005 0.000 0.721 99 K HN 0.374 nan 8.250 nan 0.000 0.447 100 I N 0.124 120.636 120.570 -0.097 0.000 2.086 100 I HA -0.283 3.885 4.170 -0.003 0.000 0.233 100 I C 2.397 178.569 176.117 0.090 0.000 1.060 100 I CA 1.245 62.590 61.300 0.074 0.000 1.326 100 I CB -0.509 37.551 38.000 0.100 0.000 1.067 100 I HN 0.187 nan 8.210 nan 0.000 0.398 101 H N 0.943 119.996 119.070 -0.029 0.000 2.337 101 H HA -0.298 4.256 4.556 -0.003 0.000 0.288 101 H C 2.134 177.445 175.328 -0.028 0.000 1.117 101 H CA 2.399 58.425 56.048 -0.037 0.000 1.205 101 H CB -0.164 29.576 29.762 -0.037 0.000 1.353 101 H HN 0.287 nan 8.280 nan 0.000 0.480 102 E N -0.501 119.744 120.200 0.075 0.000 2.153 102 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 102 E C 2.035 178.658 176.600 0.038 0.000 0.988 102 E CA 1.490 57.911 56.400 0.035 0.000 0.811 102 E CB 0.157 29.875 29.700 0.029 0.000 0.746 102 E HN 0.493 nan 8.360 nan 0.000 0.466 103 V N -1.307 118.661 119.914 0.091 0.000 2.878 103 V HA -0.064 4.054 4.120 -0.003 0.000 0.250 103 V C 2.144 178.271 176.094 0.054 0.000 1.075 103 V CA 1.028 63.427 62.300 0.165 0.000 1.096 103 V CB -0.007 32.047 31.823 0.385 0.000 0.724 103 V HN 0.063 nan 8.190 nan 0.000 0.467 104 S N 1.535 117.175 115.700 -0.100 0.000 2.370 104 S HA -0.232 4.236 4.470 -0.003 0.000 0.226 104 S C 2.016 176.502 174.600 -0.190 0.000 1.033 104 S CA 2.295 60.343 58.200 -0.254 0.000 1.011 104 S CB -0.545 62.466 63.200 -0.314 0.000 0.852 104 S HN 0.806 nan 8.310 nan 0.000 0.457 105 T N 0.698 115.159 114.554 -0.155 0.000 3.069 105 T HA 0.235 4.583 4.350 -0.003 0.000 0.252 105 T C 0.366 175.035 174.700 -0.053 0.000 1.053 105 T CA -0.215 61.809 62.100 -0.127 0.000 0.964 105 T CB -0.232 68.539 68.868 -0.160 0.000 1.005 105 T HN 0.027 nan 8.240 nan 0.000 0.532 106 V N 2.870 122.771 119.914 -0.022 0.000 2.655 106 V HA 0.293 4.411 4.120 -0.003 0.000 0.300 106 V C 0.781 176.863 176.094 -0.021 0.000 1.044 106 V CA -0.283 61.984 62.300 -0.056 0.000 1.095 106 V CB 1.149 32.894 31.823 -0.130 0.000 0.952 106 V HN 0.542 nan 8.190 nan 0.000 0.485 107 S N 4.027 119.708 115.700 -0.032 0.000 2.523 107 S HA 0.223 4.691 4.470 -0.003 0.000 0.275 107 S C 0.626 175.226 174.600 -0.000 0.000 1.281 107 S CA -0.456 57.771 58.200 0.045 0.000 1.050 107 S CB 0.049 63.264 63.200 0.025 0.000 0.937 107 S HN 0.815 nan 8.310 nan 0.000 0.492 108 H N 3.990 123.066 119.070 0.010 0.000 2.487 108 H HA 0.261 4.815 4.556 -0.003 0.000 0.290 108 H C 1.751 177.081 175.328 0.003 0.000 1.081 108 H CA 0.237 56.290 56.048 0.008 0.000 1.116 108 H CB 0.159 29.921 29.762 0.001 0.000 1.560 108 H HN 0.741 nan 8.280 nan 0.000 0.548 109 A N 1.131 124.027 122.820 0.127 0.000 1.948 109 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 109 A C 1.576 179.240 177.584 0.133 0.000 1.177 109 A CA 1.699 53.804 52.037 0.113 0.000 0.636 109 A CB -0.100 18.953 19.000 0.090 0.000 0.815 109 A HN 0.230 nan 8.150 nan 0.000 0.449 110 D N -0.722 119.738 120.400 0.101 0.000 2.342 110 D HA 0.434 5.072 4.640 -0.003 0.000 0.221 110 D C 0.242 176.600 176.300 0.097 0.000 1.101 110 D CA 0.754 54.828 54.000 0.123 0.000 0.837 110 D CB 0.262 41.104 40.800 0.070 0.000 0.938 110 D HN 0.428 nan 8.370 nan 0.000 0.508 111 A N 0.253 123.067 122.820 -0.010 0.000 2.355 111 A HA 0.366 4.684 4.320 -0.003 0.000 0.324 111 A C 0.630 177.953 177.584 -0.435 0.000 1.117 111 A CA -0.608 51.364 52.037 -0.108 0.000 0.785 111 A CB 1.480 20.477 19.000 -0.006 0.000 1.254 111 A HN -0.231 nan 8.150 nan 0.000 0.453 112 D N -0.169 120.037 120.400 -0.323 0.000 2.149 112 D HA 0.024 4.662 4.640 -0.003 0.000 0.201 112 D C 0.954 177.128 176.300 -0.210 0.000 0.972 112 D CA 2.180 55.993 54.000 -0.311 0.000 0.835 112 D CB -0.209 40.544 40.800 -0.078 0.000 0.966 112 D HN 0.850 nan 8.370 nan 0.000 0.476 113 C N -2.571 116.667 119.300 -0.104 0.000 3.260 113 C HA 0.723 5.181 4.460 -0.003 0.000 0.366 113 C C -1.750 173.295 174.990 0.093 0.000 1.537 113 C CA -1.435 57.559 59.018 -0.040 0.000 1.160 113 C CB 0.766 28.497 27.740 -0.014 0.000 1.760 113 C HN 0.095 nan 8.230 nan 0.000 0.432 114 F N 0.627 120.474 119.950 -0.171 0.000 2.581 114 F HA 0.784 5.309 4.527 -0.003 0.000 0.311 114 F C -1.195 174.316 175.800 -0.482 0.000 1.113 114 F CA -0.685 57.150 58.000 -0.274 0.000 0.935 114 F CB 1.825 40.562 39.000 -0.438 0.000 1.232 114 F HN 0.723 nan 8.300 nan 0.000 0.445 115 V N 4.967 123.998 119.914 -1.472 0.000 2.680 115 V HA 0.562 4.680 4.120 -0.003 0.000 0.309 115 V C -1.108 173.927 176.094 -1.764 0.000 1.052 115 V CA -0.788 60.625 62.300 -1.480 0.000 0.908 115 V CB 1.788 32.697 31.823 -1.523 0.000 1.001 115 V HN 1.007 nan 8.190 nan 0.000 0.431 116 C N 5.428 123.937 119.300 -1.318 0.000 2.431 116 C HA 0.803 5.261 4.460 -0.003 0.000 0.321 116 C C -0.739 173.998 174.990 -0.421 0.000 1.202 116 C CA -0.273 58.261 59.018 -0.808 0.000 1.398 116 C CB 0.713 28.145 27.740 -0.513 0.000 2.047 116 C HN 0.689 nan 8.230 nan 0.000 0.465 117 V N 6.080 125.815 119.914 -0.298 0.000 2.398 117 V HA 0.431 4.549 4.120 -0.003 0.000 0.286 117 V C -0.424 175.723 176.094 0.088 0.000 1.026 117 V CA -0.345 61.895 62.300 -0.099 0.000 0.868 117 V CB 1.357 33.089 31.823 -0.152 0.000 0.982 117 V HN 0.779 nan 8.190 nan 0.000 0.443 118 F N 6.204 126.178 119.950 0.040 0.000 2.332 118 F HA 0.625 5.150 4.527 -0.003 0.000 0.368 118 F C -0.340 175.527 175.800 0.111 0.000 1.110 118 F CA -0.459 57.613 58.000 0.120 0.000 1.087 118 F CB 0.642 39.692 39.000 0.083 0.000 1.235 118 F HN 0.319 nan 8.300 nan 0.000 0.470 119 L N 5.684 126.782 121.223 -0.208 0.000 2.325 119 L HA 0.649 4.987 4.340 -0.003 0.000 0.279 119 L C -0.082 176.616 176.870 -0.287 0.000 1.054 119 L CA -0.505 54.233 54.840 -0.171 0.000 0.804 119 L CB 1.639 43.581 42.059 -0.195 0.000 1.200 119 L HN 0.724 nan 8.230 nan 0.000 0.436 120 S N -0.048 115.576 115.700 -0.126 0.000 2.625 120 S HA 0.524 4.992 4.470 -0.003 0.000 0.271 120 S C -1.038 173.482 174.600 -0.134 0.000 1.161 120 S CA -1.059 57.128 58.200 -0.021 0.000 0.820 120 S CB 1.703 65.078 63.200 0.292 0.000 1.137 120 S HN 0.511 nan 8.310 nan 0.000 0.470 121 H N -0.244 118.832 119.070 0.011 0.000 2.481 121 H HA 0.381 4.935 4.556 -0.003 0.000 0.339 121 H C 1.511 176.871 175.328 0.054 0.000 1.131 121 H CA 0.045 55.981 56.048 -0.186 0.000 1.301 121 H CB 1.477 30.717 29.762 -0.871 0.000 1.476 121 H HN 0.914 nan 8.280 nan 0.000 0.529 122 G N 1.993 110.882 108.800 0.149 0.000 2.484 122 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.215 122 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.215 122 G C 0.410 175.392 174.900 0.136 0.000 1.219 122 G CA 0.374 45.531 45.100 0.096 0.000 0.791 122 G HN 0.750 nan 8.290 nan 0.000 0.550 123 E N 0.520 120.811 120.200 0.151 0.000 2.134 123 E HA 0.561 4.909 4.350 -0.003 0.000 0.278 123 E C -0.402 176.326 176.600 0.213 0.000 0.959 123 E CA -0.575 55.911 56.400 0.143 0.000 0.783 123 E CB 1.514 31.257 29.700 0.072 0.000 1.095 123 E HN 0.199 nan 8.360 nan 0.000 0.399 124 G N 2.879 111.810 108.800 0.219 0.000 2.658 124 G HA2 0.338 4.296 3.960 -0.003 0.000 0.292 124 G HA3 0.338 4.296 3.960 -0.003 0.000 0.292 124 G C -0.494 174.466 174.900 0.100 0.000 1.320 124 G CA -1.035 44.185 45.100 0.201 0.000 0.933 124 G HN 0.743 nan 8.290 nan 0.000 0.476 125 N N -1.372 117.373 118.700 0.075 0.000 2.263 125 N HA 0.059 4.797 4.740 -0.003 0.000 0.239 125 N C 0.912 176.487 175.510 0.108 0.000 1.317 125 N CA -0.292 52.808 53.050 0.084 0.000 0.909 125 N CB 0.345 38.935 38.487 0.171 0.000 1.171 125 N HN 0.515 nan 8.380 nan 0.000 0.492 126 H N -1.092 118.056 119.070 0.131 0.000 2.462 126 H HA 0.021 4.576 4.556 -0.002 0.000 0.292 126 H C 1.383 176.793 175.328 0.136 0.000 1.049 126 H CA 0.871 56.990 56.048 0.119 0.000 1.334 126 H CB 0.146 29.938 29.762 0.050 0.000 1.404 126 H HN 0.434 nan 8.280 nan 0.000 0.544 127 I N 0.346 121.036 120.570 0.199 0.000 2.233 127 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 127 I C 2.424 178.623 176.117 0.137 0.000 1.093 127 I CA 0.914 62.230 61.300 0.028 0.000 1.380 127 I CB -1.284 36.591 38.000 -0.207 0.000 1.067 127 I HN 0.159 nan 8.210 nan 0.000 0.413 128 Y N 2.295 122.691 120.300 0.160 0.000 2.114 128 Y HA -0.298 4.250 4.550 -0.004 0.000 0.282 128 Y C 2.619 178.818 175.900 0.499 0.000 1.165 128 Y CA 2.191 60.550 58.100 0.431 0.000 1.148 128 Y CB -0.327 38.312 38.460 0.297 0.000 0.972 128 Y HN 0.130 nan 8.280 nan 0.000 0.504 129 A N -0.735 122.299 122.820 0.358 0.000 1.898 129 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 129 A C 2.164 179.847 177.584 0.164 0.000 1.181 129 A CA 1.650 53.818 52.037 0.217 0.000 0.620 129 A CB -1.586 17.529 19.000 0.192 0.000 0.819 129 A HN 0.727 nan 8.150 nan 0.000 0.442 130 Y N 0.864 121.218 120.300 0.090 0.000 2.181 130 Y HA -0.199 4.350 4.550 -0.002 0.000 0.288 130 Y C 2.021 177.945 175.900 0.040 0.000 1.146 130 Y CA 1.954 60.080 58.100 0.042 0.000 1.164 130 Y CB -0.349 38.130 38.460 0.032 0.000 0.982 130 Y HN 0.423 nan 8.280 nan 0.000 0.515 131 D N 0.038 120.521 120.400 0.139 0.000 2.123 131 D HA -0.213 4.425 4.640 -0.003 0.000 0.196 131 D C 2.261 178.477 176.300 -0.141 0.000 0.992 131 D CA 1.582 55.670 54.000 0.147 0.000 0.833 131 D CB -0.453 40.780 40.800 0.721 0.000 0.954 131 D HN 0.442 nan 8.370 nan 0.000 0.455 132 A N 0.457 123.127 122.820 -0.250 0.000 1.892 132 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 132 A C 2.178 179.567 177.584 -0.325 0.000 1.188 132 A CA 2.021 53.868 52.037 -0.316 0.000 0.631 132 A CB -0.584 18.347 19.000 -0.114 0.000 0.822 132 A HN 0.259 nan 8.150 nan 0.000 0.447 133 K N -0.785 119.455 120.400 -0.267 0.000 2.057 133 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 133 K C 1.784 178.192 176.600 -0.319 0.000 1.049 133 K CA 1.360 57.493 56.287 -0.256 0.000 0.931 133 K CB -0.264 32.112 32.500 -0.207 0.000 0.714 133 K HN 0.414 nan 8.250 nan 0.000 0.440 134 I N 1.710 122.036 120.570 -0.407 0.000 2.252 134 I HA -0.201 3.968 4.170 -0.003 0.000 0.245 134 I C 1.948 177.931 176.117 -0.224 0.000 1.102 134 I CA 1.525 62.618 61.300 -0.345 0.000 1.385 134 I CB -1.075 36.720 38.000 -0.341 0.000 1.064 134 I HN 0.220 nan 8.210 nan 0.000 0.414 135 E N 0.679 120.753 120.200 -0.209 0.000 2.077 135 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 135 E C 2.387 178.819 176.600 -0.280 0.000 0.989 135 E CA 1.087 57.385 56.400 -0.171 0.000 0.800 135 E CB -0.079 29.593 29.700 -0.047 0.000 0.746 135 E HN 0.436 nan 8.360 nan 0.000 0.452 136 I N 1.024 121.330 120.570 -0.439 0.000 2.252 136 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 136 I C 2.786 178.761 176.117 -0.237 0.000 1.102 136 I CA 1.057 62.084 61.300 -0.455 0.000 1.385 136 I CB -0.200 37.447 38.000 -0.589 0.000 1.064 136 I HN 0.142 nan 8.210 nan 0.000 0.414 137 Q N 0.580 120.288 119.800 -0.152 0.000 2.084 137 Q HA -0.196 4.143 4.340 -0.003 0.000 0.202 137 Q C 2.065 178.023 176.000 -0.070 0.000 0.978 137 Q CA 2.211 57.986 55.803 -0.047 0.000 0.844 137 Q CB -0.020 28.743 28.738 0.042 0.000 0.898 137 Q HN 0.423 nan 8.270 nan 0.000 0.426 138 T N 1.634 116.136 114.554 -0.087 0.000 2.674 138 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 138 T C 1.876 176.563 174.700 -0.022 0.000 1.039 138 T CA 1.385 63.452 62.100 -0.054 0.000 1.150 138 T CB -0.292 68.547 68.868 -0.048 0.000 0.864 138 T HN 0.231 nan 8.240 nan 0.000 0.427 139 L N 1.131 122.346 121.223 -0.013 0.000 1.989 139 L HA -0.180 4.158 4.340 -0.003 0.000 0.211 139 L C 3.141 180.156 176.870 0.242 0.000 1.071 139 L CA 1.930 56.858 54.840 0.148 0.000 0.749 139 L CB -1.295 40.848 42.059 0.141 0.000 0.890 139 L HN 0.476 nan 8.230 nan 0.000 0.431 140 T N -3.088 111.451 114.554 -0.025 0.000 2.788 140 T HA -0.132 4.216 4.350 -0.003 0.000 0.268 140 T C 1.926 176.662 174.700 0.059 0.000 1.044 140 T CA 1.052 63.052 62.100 -0.166 0.000 1.139 140 T CB -1.118 67.455 68.868 -0.492 0.000 0.867 140 T HN 0.423 nan 8.240 nan 0.000 0.454 141 G N 1.537 110.329 108.800 -0.013 0.000 2.450 141 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.220 141 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.220 141 G C 1.525 176.415 174.900 -0.016 0.000 1.130 141 G CA 0.629 45.718 45.100 -0.017 0.000 0.760 141 G HN 0.533 nan 8.290 nan 0.000 0.557 142 L N -1.050 120.125 121.223 -0.080 0.000 2.265 142 L HA 0.069 4.407 4.340 -0.003 0.000 0.215 142 L C 1.898 178.491 176.870 -0.462 0.000 1.117 142 L CA 0.725 55.360 54.840 -0.341 0.000 0.782 142 L CB -0.209 41.479 42.059 -0.619 0.000 0.914 142 L HN 0.195 nan 8.230 nan 0.000 0.441 143 F N -0.911 119.112 119.950 0.121 0.000 2.678 143 F HA 0.171 4.696 4.527 -0.003 0.000 0.305 143 F C 1.162 177.103 175.800 0.235 0.000 1.090 143 F CA -0.591 57.463 58.000 0.090 0.000 1.272 143 F CB 0.101 39.153 39.000 0.087 0.000 1.060 143 F HN -0.222 nan 8.300 nan 0.000 0.576 144 K N 0.636 121.299 120.400 0.439 0.000 2.561 144 K HA -0.021 4.297 4.320 -0.003 0.000 0.280 144 K C 1.538 178.280 176.600 0.237 0.000 0.975 144 K CA 0.611 57.124 56.287 0.377 0.000 1.024 144 K CB 0.444 33.034 32.500 0.151 0.000 0.883 144 K HN 0.321 nan 8.250 nan 0.000 0.496 145 G N 3.110 112.051 108.800 0.235 0.000 2.507 145 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.221 145 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.221 145 G C 0.726 175.697 174.900 0.119 0.000 1.119 145 G CA 1.219 46.406 45.100 0.145 0.000 0.751 145 G HN 0.680 nan 8.290 nan 0.000 0.574 146 D N 0.023 120.486 120.400 0.105 0.000 2.218 146 D HA -0.000 4.638 4.640 -0.003 0.000 0.204 146 D C 2.214 178.598 176.300 0.141 0.000 0.976 146 D CA 0.953 55.006 54.000 0.089 0.000 0.853 146 D CB 0.066 40.898 40.800 0.055 0.000 0.939 146 D HN 0.378 nan 8.370 nan 0.000 0.481 147 K N -1.423 119.045 120.400 0.113 0.000 2.450 147 K HA 0.248 4.566 4.320 -0.003 0.000 0.206 147 K C -0.350 176.243 176.600 -0.011 0.000 1.148 147 K CA -0.031 56.276 56.287 0.032 0.000 1.014 147 K CB 1.365 33.834 32.500 -0.052 0.000 0.966 147 K HN 0.029 nan 8.250 nan 0.000 0.566 148 C N 1.995 121.343 119.300 0.080 0.000 2.814 148 C HA 0.336 4.794 4.460 -0.003 0.000 0.269 148 C C 1.231 176.307 174.990 0.143 0.000 1.090 148 C CA -0.625 58.401 59.018 0.013 0.000 1.492 148 C CB -1.117 26.576 27.740 -0.078 0.000 1.825 148 C HN 0.523 nan 8.230 nan 0.000 0.442 149 H N 1.341 120.399 119.070 -0.020 0.000 2.423 149 H HA -0.100 4.454 4.556 -0.003 0.000 0.297 149 H C 2.222 177.553 175.328 0.005 0.000 1.075 149 H CA 1.434 57.483 56.048 0.002 0.000 1.342 149 H CB 0.425 30.193 29.762 0.010 0.000 1.395 149 H HN 0.750 nan 8.280 nan 0.000 0.530 150 S N 0.641 116.418 115.700 0.128 0.000 2.561 150 S HA 0.002 4.470 4.470 -0.003 0.000 0.225 150 S C 1.566 176.186 174.600 0.033 0.000 0.977 150 S CA 0.386 58.644 58.200 0.095 0.000 0.926 150 S CB -0.139 63.138 63.200 0.127 0.000 0.769 150 S HN 0.313 nan 8.310 nan 0.000 0.533 151 L N 1.358 122.559 121.223 -0.037 0.000 2.693 151 L HA 0.353 4.691 4.340 -0.003 0.000 0.235 151 L C -0.023 176.835 176.870 -0.020 0.000 1.127 151 L CA -0.314 54.474 54.840 -0.086 0.000 0.914 151 L CB 0.520 42.453 42.059 -0.210 0.000 1.193 151 L HN 0.117 nan 8.230 nan 0.000 0.502 152 V N 1.421 121.354 119.914 0.031 0.000 2.617 152 V HA 0.091 4.209 4.120 -0.003 0.000 0.304 152 V C 1.504 177.637 176.094 0.066 0.000 1.040 152 V CA 1.436 63.766 62.300 0.050 0.000 1.149 152 V CB 0.385 32.231 31.823 0.039 0.000 0.914 152 V HN 0.681 nan 8.190 nan 0.000 0.487 153 G N 4.136 112.992 108.800 0.092 0.000 2.184 153 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.264 153 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.264 153 G C 0.146 175.157 174.900 0.184 0.000 0.975 153 G CA 0.446 45.634 45.100 0.145 0.000 0.642 153 G HN 0.643 nan 8.290 nan 0.000 0.536 154 K N 0.687 121.117 120.400 0.050 0.000 2.203 154 K HA 0.525 4.843 4.320 -0.003 0.000 0.251 154 K C -2.876 173.572 176.600 -0.253 0.000 0.944 154 K CA -2.314 53.921 56.287 -0.086 0.000 0.829 154 K CB 2.098 34.532 32.500 -0.110 0.000 1.125 154 K HN -0.090 nan 8.250 nan 0.000 0.430 155 P HA 0.017 nan 4.420 nan 0.000 0.267 155 P C -1.248 175.851 177.300 -0.335 0.000 1.209 155 P CA 0.054 62.853 63.100 -0.502 0.000 0.763 155 P CB 0.328 31.644 31.700 -0.639 0.000 0.816 156 K N 3.990 124.171 120.400 -0.364 0.000 2.449 156 K HA 0.471 4.790 4.320 -0.003 0.000 0.257 156 K C -0.454 175.933 176.600 -0.355 0.000 0.989 156 K CA -0.376 55.641 56.287 -0.450 0.000 0.916 156 K CB 0.926 32.959 32.500 -0.778 0.000 1.136 156 K HN 0.393 nan 8.250 nan 0.000 0.439 157 I N 3.774 124.045 120.570 -0.499 0.000 2.362 157 I HA 0.360 4.528 4.170 -0.003 0.000 0.289 157 I C -0.842 174.953 176.117 -0.537 0.000 0.994 157 I CA -0.661 60.449 61.300 -0.317 0.000 1.158 157 I CB 0.748 38.565 38.000 -0.305 0.000 1.315 157 I HN 0.372 nan 8.210 nan 0.000 0.451 158 F N 6.684 126.595 119.950 -0.066 0.000 2.482 158 F HA 0.575 5.101 4.527 -0.003 0.000 0.331 158 F C -0.043 175.706 175.800 -0.086 0.000 1.115 158 F CA -0.594 57.353 58.000 -0.088 0.000 0.955 158 F CB 1.542 40.532 39.000 -0.017 0.000 1.136 158 F HN 0.162 nan 8.300 nan 0.000 0.452 159 I N 5.182 125.791 120.570 0.064 0.000 2.382 159 I HA 0.402 4.570 4.170 -0.003 0.000 0.286 159 I C -0.834 175.365 176.117 0.137 0.000 1.002 159 I CA -0.387 60.976 61.300 0.105 0.000 1.135 159 I CB 1.411 39.487 38.000 0.125 0.000 1.288 159 I HN 0.451 nan 8.210 nan 0.000 0.448 160 I N 6.077 126.685 120.570 0.063 0.000 2.382 160 I HA 0.237 4.405 4.170 -0.003 0.000 0.286 160 I C -0.040 176.178 176.117 0.167 0.000 1.002 160 I CA -0.440 60.935 61.300 0.125 0.000 1.135 160 I CB 1.635 39.617 38.000 -0.029 0.000 1.288 160 I HN 0.568 nan 8.210 nan 0.000 0.448 161 Q N 5.929 125.890 119.800 0.268 0.000 2.361 161 Q HA 0.549 4.887 4.340 -0.003 0.000 0.250 161 Q C -0.328 175.817 176.000 0.242 0.000 1.023 161 Q CA -0.514 55.410 55.803 0.201 0.000 0.915 161 Q CB 1.063 29.919 28.738 0.197 0.000 1.238 161 Q HN 0.796 nan 8.270 nan 0.000 0.451 162 A N 3.035 125.953 122.820 0.163 0.000 2.332 162 A HA 0.523 4.841 4.320 -0.003 0.000 0.258 162 A C -0.262 177.418 177.584 0.161 0.000 1.087 162 A CA -0.433 51.702 52.037 0.164 0.000 0.802 162 A CB 0.296 19.365 19.000 0.115 0.000 1.042 162 A HN 0.941 nan 8.150 nan 0.000 0.489 163 C N 0.517 119.922 119.300 0.176 0.000 2.712 163 C HA 0.888 5.346 4.460 -0.003 0.000 0.308 163 C C -0.336 174.747 174.990 0.156 0.000 1.201 163 C CA -1.282 57.860 59.018 0.207 0.000 1.554 163 C CB 1.345 29.299 27.740 0.356 0.000 2.117 163 C HN 0.837 nan 8.230 nan 0.000 0.480 164 R N 1.178 121.758 120.500 0.134 0.000 2.486 164 R HA 0.686 5.024 4.340 -0.003 0.000 0.286 164 R C 0.744 177.087 176.300 0.072 0.000 0.999 164 R CA 0.086 56.231 56.100 0.076 0.000 0.993 164 R CB 1.592 31.918 30.300 0.042 0.000 1.084 164 R HN 1.180 nan 8.270 nan 0.000 0.487 199 T N 0.030 114.498 114.554 -0.142 0.000 3.287 199 T HA 0.311 4.659 4.350 -0.003 0.000 0.253 199 T C -0.306 174.293 174.700 -0.168 0.000 0.975 199 T CA -0.269 61.757 62.100 -0.123 0.000 0.912 199 T CB -0.818 67.934 68.868 -0.194 0.000 1.071 199 T HN 0.186 nan 8.240 nan 0.000 0.578 200 L N 0.909 121.950 121.223 -0.303 0.000 2.360 200 L HA 0.753 5.091 4.340 -0.003 0.000 0.265 200 L C -2.691 174.006 176.870 -0.288 0.000 1.066 200 L CA -2.335 52.332 54.840 -0.288 0.000 0.929 200 L CB -0.004 41.837 42.059 -0.362 0.000 1.306 200 L HN 0.034 nan 8.230 nan 0.000 0.434 201 P HA 0.993 nan 4.420 nan 0.000 0.310 201 P C -1.279 175.859 177.300 -0.269 0.000 1.363 201 P CA -0.542 62.407 63.100 -0.251 0.000 1.157 201 P CB 3.287 34.828 31.700 -0.264 0.000 1.681 202 A N -0.439 122.116 122.820 -0.441 0.000 2.552 202 A HA 0.892 5.210 4.320 -0.003 0.000 0.308 202 A C -0.739 176.382 177.584 -0.773 0.000 1.114 202 A CA -0.099 51.654 52.037 -0.475 0.000 0.610 202 A CB 0.876 19.757 19.000 -0.199 0.000 1.402 202 A HN 1.150 nan 8.150 nan 0.000 0.563 203 G N -2.298 106.282 108.800 -0.366 0.000 2.317 203 G HA2 0.619 4.577 3.960 -0.003 0.000 0.445 203 G HA3 0.619 4.577 3.960 -0.003 0.000 0.445 203 G C -0.162 174.901 174.900 0.272 0.000 1.486 203 G CA 0.196 45.231 45.100 -0.107 0.000 0.991 203 G HN 2.314 nan 8.290 nan 0.000 0.660 204 A N 0.694 123.674 122.820 0.267 0.000 2.540 204 A HA 0.501 4.819 4.320 -0.003 0.000 0.239 204 A C 1.227 179.018 177.584 0.345 0.000 1.061 204 A CA 1.442 53.639 52.037 0.268 0.000 0.758 204 A CB -0.111 19.000 19.000 0.185 0.000 0.991 204 A HN 1.741 nan 8.150 nan 0.000 0.502 205 D N -0.741 119.834 120.400 0.291 0.000 3.059 205 D HA -0.176 4.462 4.640 -0.003 0.000 0.220 205 D C -0.455 175.927 176.300 0.137 0.000 1.169 205 D CA 1.416 55.551 54.000 0.226 0.000 0.902 205 D CB -1.771 39.129 40.800 0.167 0.000 1.116 205 D HN 0.505 nan 8.370 nan 0.000 0.417 206 F N -0.027 120.007 119.950 0.141 0.000 2.375 206 F HA 0.451 4.976 4.527 -0.003 0.000 0.333 206 F C 0.686 176.592 175.800 0.177 0.000 1.104 206 F CA -0.752 57.353 58.000 0.176 0.000 1.149 206 F CB 1.022 40.130 39.000 0.179 0.000 1.190 206 F HN -0.140 nan 8.300 nan 0.000 0.533 207 L N 5.189 126.621 121.223 0.349 0.000 2.404 207 L HA 0.498 4.836 4.340 -0.003 0.000 0.272 207 L C -1.344 175.722 176.870 0.326 0.000 0.980 207 L CA -0.721 54.305 54.840 0.310 0.000 0.836 207 L CB 1.198 43.400 42.059 0.238 0.000 1.238 207 L HN 0.397 nan 8.230 nan 0.000 0.408 208 M N 4.777 124.552 119.600 0.291 0.000 2.149 208 M HA 0.421 4.899 4.480 -0.003 0.000 0.342 208 M C -0.886 175.426 176.300 0.019 0.000 1.068 208 M CA -0.168 55.206 55.300 0.123 0.000 0.991 208 M CB 0.962 33.629 32.600 0.112 0.000 1.596 208 M HN 0.535 nan 8.290 nan 0.000 0.439 209 C N 3.932 123.179 119.300 -0.088 0.000 2.355 209 C HA 0.739 5.197 4.460 -0.003 0.000 0.332 209 C C -0.518 174.309 174.990 -0.271 0.000 1.255 209 C CA -0.798 58.237 59.018 0.028 0.000 1.792 209 C CB 0.147 28.018 27.740 0.218 0.000 2.300 209 C HN 0.717 nan 8.230 nan 0.000 0.515 210 Y N 0.658 121.027 120.300 0.115 0.000 2.425 210 Y HA 0.332 4.880 4.550 -0.003 0.000 0.344 210 Y C 1.432 177.094 175.900 -0.396 0.000 0.969 210 Y CA -0.511 57.550 58.100 -0.065 0.000 1.052 210 Y CB 1.828 40.276 38.460 -0.019 0.000 1.215 210 Y HN 0.772 nan 8.280 nan 0.000 0.451 211 S N 0.596 115.962 115.700 -0.556 0.000 2.447 211 S HA 0.058 4.526 4.470 -0.003 0.000 0.233 211 S C 0.334 174.716 174.600 -0.363 0.000 1.006 211 S CA 0.679 58.179 58.200 -1.167 0.000 0.957 211 S CB 0.059 62.889 63.200 -0.617 0.000 0.773 211 S HN 0.426 nan 8.310 nan 0.000 0.507 212 V N -0.068 119.790 119.914 -0.094 0.000 3.077 212 V HA 0.696 4.814 4.120 -0.003 0.000 0.299 212 V C -0.602 175.534 176.094 0.070 0.000 1.276 212 V CA -0.639 61.686 62.300 0.043 0.000 0.993 212 V CB 1.539 33.398 31.823 0.060 0.000 1.076 212 V HN 0.561 nan 8.190 nan 0.000 0.434 213 A N 3.107 126.010 122.820 0.138 0.000 2.296 213 A HA 0.549 4.867 4.320 -0.003 0.000 0.264 213 A C 0.888 178.475 177.584 0.006 0.000 1.097 213 A CA 0.473 52.565 52.037 0.092 0.000 0.811 213 A CB 0.445 19.569 19.000 0.206 0.000 1.072 213 A HN 1.147 nan 8.150 nan 0.000 0.495 214 E N 0.482 120.595 120.200 -0.145 0.000 2.331 214 E HA -0.091 4.257 4.350 -0.003 0.000 0.199 214 E C 1.746 178.025 176.600 -0.535 0.000 1.008 214 E CA 1.821 58.062 56.400 -0.265 0.000 0.843 214 E CB -0.479 29.088 29.700 -0.222 0.000 0.761 214 E HN 0.760 nan 8.360 nan 0.000 0.507 215 G N -1.224 106.816 108.800 -1.266 0.000 2.402 215 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.216 215 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.216 215 G C -0.049 174.128 174.900 -1.205 0.000 1.162 215 G CA 0.904 44.483 45.100 -2.535 0.000 0.777 215 G HN 0.203 nan 8.290 nan 0.000 0.539 216 Y N -2.564 117.760 120.300 0.040 0.000 2.587 216 Y HA 0.518 5.066 4.550 -0.003 0.000 0.337 216 Y C -0.167 175.788 175.900 0.092 0.000 1.065 216 Y CA -2.579 55.573 58.100 0.086 0.000 1.126 216 Y CB 0.474 38.997 38.460 0.106 0.000 1.279 216 Y HN 0.099 nan 8.280 nan 0.000 0.489 217 Y N 1.225 121.690 120.300 0.275 0.000 2.805 217 Y HA 0.202 4.750 4.550 -0.004 0.000 0.331 217 Y C 0.096 176.091 175.900 0.159 0.000 1.241 217 Y CA 0.761 58.965 58.100 0.174 0.000 1.546 217 Y CB 0.224 38.783 38.460 0.165 0.000 1.248 217 Y HN 0.503 nan 8.280 nan 0.000 0.559 218 S N 5.867 121.129 115.700 -0.730 0.000 2.538 218 S HA 0.206 4.674 4.470 -0.003 0.000 0.288 218 S C -1.236 172.789 174.600 -0.959 0.000 1.108 218 S CA -0.809 57.039 58.200 -0.587 0.000 0.971 218 S CB 0.326 63.388 63.200 -0.229 0.000 1.041 218 S HN 0.859 nan 8.310 nan 0.000 0.483 219 H N 4.554 123.116 119.070 -0.847 0.000 2.815 219 H HA 0.188 4.742 4.556 -0.003 0.000 0.350 219 H C 0.719 175.713 175.328 -0.557 0.000 1.080 219 H CA 0.053 55.576 56.048 -0.876 0.000 1.433 219 H CB 0.570 29.262 29.762 -1.783 0.000 1.432 219 H HN 0.701 nan 8.280 nan 0.000 0.592 220 R N 3.259 123.249 120.500 -0.849 0.000 2.784 220 R HA 0.012 4.350 4.340 -0.003 0.000 0.266 220 R C -0.200 175.956 176.300 -0.241 0.000 1.044 220 R CA -0.522 55.321 56.100 -0.429 0.000 1.151 220 R CB 0.369 30.459 30.300 -0.349 0.000 1.037 220 R HN 0.524 nan 8.270 nan 0.000 0.478 221 E N 1.005 121.146 120.200 -0.098 0.000 2.452 221 E HA -0.016 4.333 4.350 -0.003 0.000 0.261 221 E C -0.389 176.213 176.600 0.004 0.000 0.987 221 E CA 0.602 56.986 56.400 -0.027 0.000 0.926 221 E CB 0.746 30.441 29.700 -0.008 0.000 0.934 221 E HN 0.683 nan 8.360 nan 0.000 0.452 222 T N -0.705 113.875 114.554 0.045 0.000 2.905 222 T HA 0.285 4.633 4.350 -0.003 0.000 0.283 222 T C 1.106 175.833 174.700 0.045 0.000 1.031 222 T CA -0.489 61.648 62.100 0.063 0.000 1.002 222 T CB 0.770 69.706 68.868 0.113 0.000 1.200 222 T HN 0.130 nan 8.240 nan 0.000 0.560 223 V N 1.534 121.475 119.914 0.045 0.000 2.332 223 V HA -0.155 3.963 4.120 -0.003 0.000 0.248 223 V C 2.291 178.402 176.094 0.029 0.000 1.055 223 V CA 1.903 64.221 62.300 0.030 0.000 1.038 223 V CB -0.879 30.962 31.823 0.030 0.000 0.651 223 V HN 0.803 nan 8.190 nan 0.000 0.450 224 N N -0.063 118.663 118.700 0.044 0.000 2.461 224 N HA 0.216 4.954 4.740 -0.003 0.000 0.188 224 N C 0.823 176.359 175.510 0.044 0.000 1.134 224 N CA 1.006 54.081 53.050 0.041 0.000 0.878 224 N CB 0.884 39.402 38.487 0.051 0.000 0.972 224 N HN 0.614 nan 8.380 nan 0.000 0.456 225 G N 0.252 109.079 108.800 0.044 0.000 2.396 225 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.254 225 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.254 225 G C -0.839 174.103 174.900 0.071 0.000 1.248 225 G CA -0.255 44.867 45.100 0.037 0.000 1.033 225 G HN 0.304 nan 8.290 nan 0.000 0.502 226 S N -0.819 114.931 115.700 0.084 0.000 2.608 226 S HA 0.571 5.039 4.470 -0.003 0.000 0.291 226 S C 0.846 175.600 174.600 0.257 0.000 1.146 226 S CA 0.151 58.425 58.200 0.124 0.000 1.043 226 S CB 1.667 64.934 63.200 0.111 0.000 1.037 226 S HN 0.835 nan 8.310 nan 0.000 0.520 227 W N 0.818 122.176 121.300 0.096 0.000 2.318 227 W HA -0.149 4.509 4.660 -0.003 0.000 0.313 227 W C 2.178 178.757 176.519 0.100 0.000 1.221 227 W CA 1.150 58.534 57.345 0.065 0.000 1.266 227 W CB -1.361 28.137 29.460 0.064 0.000 1.150 227 W HN 1.009 nan 8.180 nan 0.000 0.496 228 Y N 0.398 120.867 120.300 0.282 0.000 2.200 228 Y HA -0.199 4.349 4.550 -0.003 0.000 0.290 228 Y C 2.247 178.217 175.900 0.117 0.000 1.137 228 Y CA 1.707 59.916 58.100 0.182 0.000 1.163 228 Y CB -0.713 37.846 38.460 0.164 0.000 0.988 228 Y HN -0.265 nan 8.280 nan 0.000 0.518 229 I N 0.633 121.238 120.570 0.058 0.000 2.202 229 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 229 I C 2.332 178.401 176.117 -0.079 0.000 1.091 229 I CA 1.406 62.666 61.300 -0.067 0.000 1.368 229 I CB -1.510 36.508 38.000 0.029 0.000 1.058 229 I HN 0.386 nan 8.210 nan 0.000 0.410 230 Q N 0.410 120.211 119.800 0.002 0.000 2.061 230 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 230 Q C 1.891 177.859 176.000 -0.054 0.000 0.984 230 Q CA 1.789 57.586 55.803 -0.010 0.000 0.846 230 Q CB -0.058 28.713 28.738 0.055 0.000 0.902 230 Q HN 0.471 nan 8.270 nan 0.000 0.421 231 D N 0.453 120.823 120.400 -0.051 0.000 2.097 231 D HA -0.149 4.489 4.640 -0.003 0.000 0.195 231 D C 1.865 178.083 176.300 -0.138 0.000 0.989 231 D CA 0.663 54.616 54.000 -0.078 0.000 0.827 231 D CB -0.283 40.492 40.800 -0.042 0.000 0.966 231 D HN 0.099 nan 8.370 nan 0.000 0.456 232 L N 0.617 121.690 121.223 -0.249 0.000 2.013 232 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 232 L C 2.166 178.912 176.870 -0.207 0.000 1.073 232 L CA 1.747 56.413 54.840 -0.291 0.000 0.753 232 L CB -0.578 41.202 42.059 -0.464 0.000 0.890 232 L HN 0.055 nan 8.230 nan 0.000 0.432 233 C N -0.435 118.755 119.300 -0.183 0.000 2.446 233 C HA -0.090 4.368 4.460 -0.003 0.000 0.279 233 C C 2.667 177.567 174.990 -0.150 0.000 1.366 233 C CA 0.811 59.721 59.018 -0.179 0.000 1.763 233 C CB -0.919 26.736 27.740 -0.142 0.000 1.929 233 C HN 0.683 nan 8.230 nan 0.000 0.509 234 E N 0.498 120.627 120.200 -0.119 0.000 2.072 234 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 234 E C 2.128 178.661 176.600 -0.111 0.000 0.985 234 E CA 1.132 57.468 56.400 -0.107 0.000 0.801 234 E CB -0.043 29.609 29.700 -0.081 0.000 0.750 234 E HN 0.423 nan 8.360 nan 0.000 0.452 235 M N 0.521 120.079 119.600 -0.069 0.000 2.099 235 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 235 M C 2.472 178.761 176.300 -0.017 0.000 1.067 235 M CA 1.127 56.439 55.300 0.021 0.000 1.124 235 M CB -1.016 31.612 32.600 0.046 0.000 1.353 235 M HN 0.214 nan 8.290 nan 0.000 0.410 236 L N -0.365 120.801 121.223 -0.096 0.000 1.990 236 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 236 L C 2.689 179.481 176.870 -0.132 0.000 1.072 236 L CA 1.627 56.389 54.840 -0.130 0.000 0.755 236 L CB -1.567 40.308 42.059 -0.308 0.000 0.889 236 L HN 0.396 nan 8.230 nan 0.000 0.432 237 G N -0.379 108.325 108.800 -0.161 0.000 2.440 237 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 237 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 237 G C 1.726 176.522 174.900 -0.172 0.000 1.154 237 G CA 0.995 46.005 45.100 -0.150 0.000 0.767 237 G HN 0.302 nan 8.290 nan 0.000 0.552 238 K N -1.156 119.081 120.400 -0.272 0.000 2.137 238 K HA 0.054 4.372 4.320 -0.003 0.000 0.202 238 K C 1.436 177.728 176.600 -0.514 0.000 1.052 238 K CA 0.748 56.741 56.287 -0.490 0.000 0.961 238 K CB 0.014 32.030 32.500 -0.805 0.000 0.741 238 K HN 0.426 nan 8.250 nan 0.000 0.452 239 Y N -1.546 118.748 120.300 -0.011 0.000 2.471 239 Y HA 0.308 4.856 4.550 -0.003 0.000 0.249 239 Y C 1.764 177.691 175.900 0.045 0.000 1.116 239 Y CA -0.174 57.935 58.100 0.015 0.000 1.240 239 Y CB 0.192 38.651 38.460 -0.003 0.000 1.251 239 Y HN 0.080 nan 8.280 nan 0.000 0.527 240 G N 0.505 109.389 108.800 0.140 0.000 2.440 240 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 240 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 240 G C 1.718 176.743 174.900 0.207 0.000 1.154 240 G CA 1.571 46.769 45.100 0.163 0.000 0.767 240 G HN 0.431 nan 8.290 nan 0.000 0.552 241 S N -0.078 115.718 115.700 0.159 0.000 2.593 241 S HA 0.160 4.628 4.470 -0.003 0.000 0.217 241 S C 1.890 176.626 174.600 0.227 0.000 0.966 241 S CA 1.058 59.369 58.200 0.184 0.000 0.914 241 S CB 0.152 63.444 63.200 0.154 0.000 0.776 241 S HN 0.568 nan 8.310 nan 0.000 0.523 242 S N 0.275 116.110 115.700 0.225 0.000 2.818 242 S HA 0.427 4.895 4.470 -0.003 0.000 0.251 242 S C 0.331 175.098 174.600 0.278 0.000 1.083 242 S CA -0.540 57.840 58.200 0.301 0.000 0.871 242 S CB -0.383 62.990 63.200 0.289 0.000 0.831 242 S HN 0.374 nan 8.310 nan 0.000 0.470 243 L N 2.445 123.782 121.223 0.190 0.000 2.421 243 L HA 0.462 4.800 4.340 -0.003 0.000 0.263 243 L C 0.619 177.437 176.870 -0.086 0.000 1.122 243 L CA -0.656 54.242 54.840 0.098 0.000 0.804 243 L CB 0.740 42.803 42.059 0.006 0.000 1.150 243 L HN 0.293 nan 8.230 nan 0.000 0.457 244 E N 0.826 120.873 120.200 -0.255 0.000 2.452 244 E HA -0.133 4.216 4.350 -0.003 0.000 0.261 244 E C 0.483 176.939 176.600 -0.240 0.000 0.987 244 E CA 0.251 56.326 56.400 -0.541 0.000 0.926 244 E CB 0.610 30.114 29.700 -0.326 0.000 0.934 244 E HN 0.392 nan 8.360 nan 0.000 0.452 245 F N 3.386 123.108 119.950 -0.380 0.000 2.161 245 F HA -0.248 4.277 4.527 -0.003 0.000 0.300 245 F C 2.465 178.114 175.800 -0.252 0.000 1.089 245 F CA 2.266 60.132 58.000 -0.223 0.000 1.282 245 F CB -0.301 38.601 39.000 -0.164 0.000 1.010 245 F HN 0.583 nan 8.300 nan 0.000 0.485 246 T N -2.983 111.395 114.554 -0.294 0.000 2.951 246 T HA -0.108 4.241 4.350 -0.003 0.000 0.268 246 T C 1.719 176.191 174.700 -0.379 0.000 1.073 246 T CA 1.247 63.043 62.100 -0.507 0.000 1.134 246 T CB -0.528 68.217 68.868 -0.205 0.000 0.884 246 T HN 0.418 nan 8.240 nan 0.000 0.479 247 E N 0.947 121.016 120.200 -0.218 0.000 2.077 247 E HA -0.028 4.320 4.350 -0.003 0.000 0.193 247 E C 2.139 178.602 176.600 -0.228 0.000 0.989 247 E CA 1.103 57.408 56.400 -0.159 0.000 0.800 247 E CB -0.322 29.303 29.700 -0.126 0.000 0.746 247 E HN 0.436 nan 8.360 nan 0.000 0.452 248 L N 1.012 122.058 121.223 -0.296 0.000 2.017 248 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 248 L C 2.263 178.914 176.870 -0.365 0.000 1.073 248 L CA 1.178 55.841 54.840 -0.295 0.000 0.745 248 L CB -0.108 41.783 42.059 -0.280 0.000 0.894 248 L HN 0.151 nan 8.230 nan 0.000 0.432 249 L N -0.919 119.936 121.223 -0.612 0.000 2.187 249 L HA -0.215 4.123 4.340 -0.003 0.000 0.213 249 L C 2.392 179.153 176.870 -0.182 0.000 1.100 249 L CA 1.501 56.021 54.840 -0.534 0.000 0.765 249 L CB -0.916 40.547 42.059 -0.994 0.000 0.904 249 L HN 0.319 nan 8.230 nan 0.000 0.437 250 T N 0.147 114.634 114.554 -0.111 0.000 2.821 250 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 250 T C 1.992 176.710 174.700 0.030 0.000 1.046 250 T CA 0.929 63.095 62.100 0.110 0.000 1.139 250 T CB -0.117 68.820 68.868 0.114 0.000 0.871 250 T HN 0.216 nan 8.240 nan 0.000 0.454 251 L N 0.811 122.002 121.223 -0.053 0.000 2.083 251 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 251 L C 2.597 179.458 176.870 -0.015 0.000 1.083 251 L CA 0.961 55.770 54.840 -0.052 0.000 0.752 251 L CB -0.768 41.233 42.059 -0.098 0.000 0.899 251 L HN 0.177 nan 8.230 nan 0.000 0.433 252 V N -0.082 119.818 119.914 -0.024 0.000 2.358 252 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 252 V C 2.203 178.354 176.094 0.095 0.000 1.047 252 V CA 1.567 63.871 62.300 0.007 0.000 1.035 252 V CB -0.686 31.110 31.823 -0.045 0.000 0.658 252 V HN 0.463 nan 8.190 nan 0.000 0.452 253 N N 0.437 119.218 118.700 0.135 0.000 2.061 253 N HA -0.229 4.509 4.740 -0.003 0.000 0.193 253 N C 1.952 177.519 175.510 0.095 0.000 1.030 253 N CA 1.883 55.026 53.050 0.155 0.000 0.856 253 N CB -0.432 38.156 38.487 0.168 0.000 1.023 253 N HN 0.464 nan 8.380 nan 0.000 0.424 254 R N 0.808 121.342 120.500 0.057 0.000 2.066 254 R HA -0.040 4.298 4.340 -0.003 0.000 0.232 254 R C 2.058 178.363 176.300 0.008 0.000 1.131 254 R CA 1.387 57.503 56.100 0.027 0.000 0.955 254 R CB -0.063 30.243 30.300 0.009 0.000 0.851 254 R HN -0.005 nan 8.270 nan 0.000 0.432 255 K N -0.210 120.191 120.400 0.002 0.000 2.032 255 K HA -0.103 4.215 4.320 -0.003 0.000 0.209 255 K C 1.819 178.387 176.600 -0.053 0.000 1.048 255 K CA 1.739 58.007 56.287 -0.032 0.000 0.927 255 K CB -0.254 32.230 32.500 -0.027 0.000 0.712 255 K HN 0.046 nan 8.250 nan 0.000 0.441 256 V N 0.839 120.763 119.914 0.018 0.000 2.295 256 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 256 V C 2.157 178.268 176.094 0.027 0.000 1.049 256 V CA 2.119 64.451 62.300 0.053 0.000 1.024 256 V CB -0.649 31.317 31.823 0.238 0.000 0.648 256 V HN 0.577 nan 8.190 nan 0.000 0.447 257 S N -0.835 114.899 115.700 0.057 0.000 2.515 257 S HA -0.148 4.320 4.470 -0.003 0.000 0.231 257 S C 1.705 176.304 174.600 -0.001 0.000 0.987 257 S CA 0.915 59.152 58.200 0.062 0.000 0.936 257 S CB -0.282 62.956 63.200 0.063 0.000 0.766 257 S HN 0.700 nan 8.310 nan 0.000 0.528 258 Q N 0.216 119.982 119.800 -0.056 0.000 2.424 258 Q HA 0.228 4.566 4.340 -0.003 0.000 0.204 258 Q C 0.713 176.614 176.000 -0.165 0.000 0.933 258 Q CA 0.005 55.757 55.803 -0.085 0.000 0.929 258 Q CB 0.275 28.970 28.738 -0.073 0.000 1.037 258 Q HN 0.534 nan 8.270 nan 0.000 0.511 259 R N 1.280 121.597 120.500 -0.306 0.000 2.726 259 R HA 0.247 4.585 4.340 -0.003 0.000 0.272 259 R C 0.104 176.142 176.300 -0.437 0.000 1.097 259 R CA 0.272 56.026 56.100 -0.577 0.000 1.198 259 R CB 0.554 30.077 30.300 -1.294 0.000 1.114 259 R HN 0.107 nan 8.270 nan 0.000 0.550 260 R N -0.964 119.318 120.500 -0.363 0.000 2.710 260 R HA 0.312 4.650 4.340 -0.003 0.000 0.270 260 R C -0.320 176.142 176.300 0.269 0.000 1.021 260 R CA -0.911 55.210 56.100 0.036 0.000 0.889 260 R CB 0.559 30.884 30.300 0.041 0.000 1.243 260 R HN 0.415 nan 8.270 nan 0.000 0.464 267 P HA 0.389 nan 4.420 nan 0.000 0.274 267 P C 0.263 177.608 177.300 0.076 0.000 1.264 267 P CA -0.160 63.000 63.100 0.100 0.000 0.795 267 P CB 0.610 32.402 31.700 0.153 0.000 1.064 268 S N -1.625 114.116 115.700 0.069 0.000 2.701 268 S HA 0.490 4.958 4.470 -0.003 0.000 0.242 268 S C 0.021 174.646 174.600 0.042 0.000 1.025 268 S CA -0.132 58.098 58.200 0.050 0.000 1.016 268 S CB 0.363 63.587 63.200 0.041 0.000 0.977 268 S HN 0.650 nan 8.310 nan 0.000 0.546 269 A N 1.977 124.827 122.820 0.049 0.000 2.457 269 A HA 0.717 5.035 4.320 -0.003 0.000 0.283 269 A C -0.443 177.147 177.584 0.010 0.000 1.166 269 A CA -0.732 51.313 52.037 0.013 0.000 0.740 269 A CB 0.262 19.255 19.000 -0.012 0.000 1.181 269 A HN 0.338 nan 8.150 nan 0.000 0.446 270 I N -0.856 119.718 120.570 0.007 0.000 3.100 270 I HA 0.947 5.115 4.170 -0.003 0.000 0.312 270 I C 1.139 177.249 176.117 -0.013 0.000 1.063 270 I CA 0.175 61.488 61.300 0.021 0.000 1.031 270 I CB 1.363 39.385 38.000 0.037 0.000 1.243 270 I HN 1.356 nan 8.210 nan 0.000 0.483 271 G N 1.013 109.814 108.800 0.001 0.000 2.245 271 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.264 271 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.264 271 G C 0.382 175.258 174.900 -0.041 0.000 0.985 271 G CA 0.507 45.598 45.100 -0.014 0.000 0.625 271 G HN 0.780 nan 8.290 nan 0.000 0.536 272 K N 0.271 120.616 120.400 -0.092 0.000 2.144 272 K HA 0.605 4.923 4.320 -0.003 0.000 0.270 272 K C -0.152 176.432 176.600 -0.028 0.000 1.005 272 K CA -0.398 55.769 56.287 -0.199 0.000 0.932 272 K CB 0.704 32.830 32.500 -0.623 0.000 1.021 272 K HN -0.056 nan 8.250 nan 0.000 0.462 273 K N 2.068 122.501 120.400 0.054 0.000 2.427 273 K HA 0.194 4.512 4.320 -0.003 0.000 0.252 273 K C -1.075 175.765 176.600 0.400 0.000 0.931 273 K CA -0.655 55.768 56.287 0.227 0.000 0.793 273 K CB 1.977 34.541 32.500 0.107 0.000 1.211 273 K HN 0.543 nan 8.250 nan 0.000 0.426 274 Q N 2.029 122.141 119.800 0.520 0.000 2.278 274 Q HA 0.422 4.760 4.340 -0.003 0.000 0.257 274 Q C -1.079 175.079 176.000 0.263 0.000 0.928 274 Q CA -0.614 55.442 55.803 0.421 0.000 0.932 274 Q CB 1.105 30.115 28.738 0.453 0.000 1.221 274 Q HN 0.288 nan 8.270 nan 0.000 0.434 275 V N 7.012 127.036 119.914 0.184 0.000 2.378 275 V HA 0.398 4.516 4.120 -0.003 0.000 0.288 275 V C -2.223 173.955 176.094 0.140 0.000 1.016 275 V CA -1.758 60.620 62.300 0.130 0.000 0.840 275 V CB 1.184 33.033 31.823 0.044 0.000 0.994 275 V HN 0.824 nan 8.190 nan 0.000 0.431 276 P HA 0.437 nan 4.420 nan 0.000 0.277 276 P C -0.784 176.616 177.300 0.168 0.000 1.271 276 P CA -0.416 62.773 63.100 0.149 0.000 0.795 276 P CB 0.811 32.667 31.700 0.261 0.000 1.101 277 C N 1.632 121.057 119.300 0.208 0.000 2.985 277 C HA 0.833 5.291 4.460 -0.003 0.000 0.314 277 C C -1.580 173.602 174.990 0.320 0.000 1.215 277 C CA -0.578 58.538 59.018 0.163 0.000 1.414 277 C CB -0.466 27.343 27.740 0.114 0.000 1.842 277 C HN 0.578 nan 8.230 nan 0.000 0.477 278 F N 2.936 122.991 119.950 0.175 0.000 2.577 278 F HA 0.913 5.438 4.527 -0.003 0.000 0.318 278 F C -0.322 175.586 175.800 0.181 0.000 1.065 278 F CA -0.786 57.328 58.000 0.189 0.000 0.929 278 F CB 1.405 40.480 39.000 0.125 0.000 1.237 278 F HN 0.821 nan 8.300 nan 0.000 0.468 279 A N 1.824 124.858 122.820 0.356 0.000 2.332 279 A HA 0.647 4.965 4.320 -0.003 0.000 0.300 279 A C -0.943 176.822 177.584 0.302 0.000 1.153 279 A CA -0.601 51.567 52.037 0.219 0.000 0.764 279 A CB 1.046 20.177 19.000 0.218 0.000 1.174 279 A HN 0.927 nan 8.150 nan 0.000 0.467 280 S N 2.371 118.236 115.700 0.274 0.000 2.454 280 S HA 0.619 5.087 4.470 -0.003 0.000 0.306 280 S C 0.178 174.910 174.600 0.221 0.000 1.100 280 S CA -0.498 57.880 58.200 0.297 0.000 1.087 280 S CB 0.498 63.906 63.200 0.346 0.000 1.019 280 S HN 0.607 nan 8.310 nan 0.000 0.480 281 M N 4.926 124.668 119.600 0.237 0.000 2.685 281 M HA 0.334 4.812 4.480 -0.003 0.000 0.355 281 M C -0.671 175.771 176.300 0.236 0.000 1.197 281 M CA -0.089 55.337 55.300 0.210 0.000 0.947 281 M CB 0.287 33.016 32.600 0.215 0.000 1.346 281 M HN 0.395 nan 8.290 nan 0.000 0.516 282 L N 0.219 121.593 121.223 0.251 0.000 2.452 282 L HA 0.224 4.562 4.340 -0.003 0.000 0.267 282 L C 1.400 178.419 176.870 0.248 0.000 1.188 282 L CA 0.081 55.106 54.840 0.309 0.000 0.821 282 L CB 0.831 43.090 42.059 0.334 0.000 1.102 282 L HN 0.348 nan 8.230 nan 0.000 0.470 283 T N -2.585 112.105 114.554 0.227 0.000 3.040 283 T HA 0.295 4.643 4.350 -0.003 0.000 0.266 283 T C 0.306 174.949 174.700 -0.095 0.000 1.005 283 T CA -0.278 61.858 62.100 0.060 0.000 0.906 283 T CB 0.272 69.164 68.868 0.039 0.000 1.082 283 T HN 0.523 nan 8.240 nan 0.000 0.531 284 K N 0.482 120.767 120.400 -0.193 0.000 2.522 284 K HA 0.552 4.870 4.320 -0.003 0.000 0.275 284 K C -1.172 175.395 176.600 -0.055 0.000 1.006 284 K CA -1.090 55.010 56.287 -0.312 0.000 0.890 284 K CB 1.991 34.019 32.500 -0.786 0.000 1.475 284 K HN -0.062 nan 8.250 nan 0.000 0.441 285 K N 0.936 121.315 120.400 -0.034 0.000 2.237 285 K HA 0.292 4.610 4.320 -0.003 0.000 0.270 285 K C -0.801 175.848 176.600 0.081 0.000 1.015 285 K CA -0.543 55.764 56.287 0.033 0.000 0.949 285 K CB 0.424 32.956 32.500 0.053 0.000 0.976 285 K HN 0.235 nan 8.250 nan 0.000 0.472 286 L N 3.111 124.296 121.223 -0.063 0.000 2.349 286 L HA 0.329 4.667 4.340 -0.003 0.000 0.278 286 L C -1.269 175.257 176.870 -0.573 0.000 0.996 286 L CA -0.137 54.593 54.840 -0.184 0.000 0.825 286 L CB 1.093 43.043 42.059 -0.182 0.000 1.243 286 L HN 0.609 nan 8.230 nan 0.000 0.412 287 H N 4.804 123.557 119.070 -0.528 0.000 2.690 287 H HA 0.404 4.959 4.556 -0.003 0.000 0.368 287 H C -1.106 173.688 175.328 -0.889 0.000 1.150 287 H CA -0.380 55.209 56.048 -0.766 0.000 1.174 287 H CB 1.912 30.996 29.762 -1.129 0.000 1.684 287 H HN 0.527 nan 8.280 nan 0.000 0.538 288 F N 1.780 121.580 119.950 -0.251 0.000 2.848 288 F HA 0.201 4.726 4.527 -0.003 0.000 0.321 288 F C -0.066 175.678 175.800 -0.094 0.000 1.281 288 F CA -0.744 57.172 58.000 -0.141 0.000 1.209 288 F CB -0.585 38.378 39.000 -0.060 0.000 1.152 288 F HN 0.301 nan 8.300 nan 0.000 0.521 289 F N 1.241 121.302 119.950 0.185 0.000 2.628 289 F HA 0.142 4.667 4.527 -0.003 0.000 0.362 289 F C -1.500 174.353 175.800 0.089 0.000 1.148 289 F CA -2.307 55.759 58.000 0.110 0.000 1.352 289 F CB -0.568 38.457 39.000 0.042 0.000 1.081 289 F HN 0.038 nan 8.300 nan 0.000 0.605 290 P HA -0.031 nan 4.420 nan 0.000 0.262 290 P C 0.463 177.831 177.300 0.113 0.000 1.182 290 P CA 0.073 63.258 63.100 0.143 0.000 0.761 290 P CB 0.608 32.371 31.700 0.106 0.000 0.795 291 K N 3.011 123.453 120.400 0.070 0.000 1.977 291 K HA -0.201 4.117 4.320 -0.003 0.000 0.218 291 K C 1.985 178.617 176.600 0.052 0.000 1.051 291 K CA 2.549 58.870 56.287 0.056 0.000 0.953 291 K CB -0.576 31.933 32.500 0.015 0.000 0.727 291 K HN 0.506 nan 8.250 nan 0.000 0.445 292 S N -0.129 115.589 115.700 0.030 0.000 2.421 292 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 292 S C 0.992 175.597 174.600 0.008 0.000 1.035 292 S CA 0.312 58.523 58.200 0.019 0.000 0.953 292 S CB -0.814 62.391 63.200 0.009 0.000 0.810 292 S HN 0.522 nan 8.310 nan 0.000 0.497 293 N N 0.000 118.701 118.700 0.002 0.000 1.763 293 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 293 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 293 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667