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 3a42_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEGPEVALTA DILEKYFKGK TLEYIDFISG RYSKSEPEGY DDFIANLPLK DATA SEQUENCE VSNVDTKGKF LWFELFDPND KSNKWYIWNT FGLTGMWSLF EAKYTRAVLS DATA SEQUENCE FDNELMAYFS DMRNFGTFKF SNSEKELKRK LNELGPDFLK NDDIDISKIK DATA SEQUENCE KYKQPIVALL MDQKKIGSGL GNYLVAEILY RAKIDPHKLG SNLTDQEIEN DATA SEQUENCE LWYWIKYETK LAYDSNHIGY MVNLENESSK IGRKNYHPNI HPTEKEFDFL DATA SEQUENCE VYRKKKDPNG NKVIADKIIX XXXXXRTTYW APAIQKLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.435 177.300 0.225 0.000 1.155 2 P CA 0.000 63.325 63.100 0.374 0.000 0.800 2 P CB 0.000 32.011 31.700 0.519 0.000 0.726 3 E N -0.227 120.082 120.200 0.182 0.000 2.303 3 E HA 0.532 4.882 4.350 0.001 0.000 0.254 3 E C 1.201 177.787 176.600 -0.022 0.000 0.979 3 E CA -0.605 55.806 56.400 0.019 0.000 0.843 3 E CB 0.875 30.481 29.700 -0.157 0.000 1.245 3 E HN 0.472 nan 8.360 nan 0.000 0.413 4 G N 1.326 110.087 108.800 -0.064 0.000 2.703 4 G HA2 -0.274 3.687 3.960 0.001 0.000 0.222 4 G HA3 -0.274 3.687 3.960 0.001 0.000 0.222 4 G C -1.058 173.809 174.900 -0.054 0.000 1.183 4 G CA 1.343 46.401 45.100 -0.071 0.000 0.775 4 G HN 0.402 nan 8.290 nan 0.000 0.615 5 P HA -0.049 nan 4.420 nan 0.000 0.216 5 P C 1.598 179.007 177.300 0.182 0.000 1.153 5 P CA 1.708 64.862 63.100 0.090 0.000 0.858 5 P CB -0.080 31.685 31.700 0.108 0.000 0.789 6 E N -0.919 119.370 120.200 0.149 0.000 2.106 6 E HA -0.100 4.251 4.350 0.001 0.000 0.192 6 E C 1.983 178.702 176.600 0.199 0.000 0.984 6 E CA 0.864 57.388 56.400 0.206 0.000 0.806 6 E CB -0.797 29.057 29.700 0.256 0.000 0.750 6 E HN 0.007 nan 8.360 nan 0.000 0.458 7 V N 1.272 121.191 119.914 0.008 0.000 2.343 7 V HA -0.284 3.836 4.120 0.001 0.000 0.247 7 V C 2.273 178.341 176.094 -0.044 0.000 1.051 7 V CA 1.867 64.041 62.300 -0.210 0.000 1.036 7 V CB -0.770 30.749 31.823 -0.506 0.000 0.654 7 V HN 0.357 nan 8.190 nan 0.000 0.451 8 A N -0.191 122.619 122.820 -0.017 0.000 1.902 8 A HA -0.182 4.138 4.320 0.001 0.000 0.217 8 A C 2.153 179.855 177.584 0.198 0.000 1.181 8 A CA 2.026 54.070 52.037 0.012 0.000 0.623 8 A CB -0.550 18.390 19.000 -0.101 0.000 0.818 8 A HN 0.459 nan 8.150 nan 0.000 0.443 9 L N -0.343 121.075 121.223 0.325 0.000 2.141 9 L HA -0.065 4.275 4.340 0.001 0.000 0.209 9 L C 2.341 179.326 176.870 0.192 0.000 1.094 9 L CA 2.637 57.649 54.840 0.287 0.000 0.763 9 L CB -0.913 41.247 42.059 0.169 0.000 0.908 9 L HN 0.341 nan 8.230 nan 0.000 0.437 10 T N -0.229 114.458 114.554 0.222 0.000 2.777 10 T HA -0.095 4.255 4.350 0.001 0.000 0.266 10 T C 1.926 176.679 174.700 0.089 0.000 1.040 10 T CA 1.202 63.445 62.100 0.238 0.000 1.141 10 T CB -0.430 68.724 68.868 0.477 0.000 0.868 10 T HN 0.515 nan 8.240 nan 0.000 0.444 11 A N 1.966 124.793 122.820 0.011 0.000 1.902 11 A HA -0.160 4.160 4.320 0.001 0.000 0.217 11 A C 2.087 179.615 177.584 -0.093 0.000 1.181 11 A CA 1.828 53.773 52.037 -0.154 0.000 0.623 11 A CB -0.722 18.142 19.000 -0.227 0.000 0.818 11 A HN 0.337 nan 8.150 nan 0.000 0.443 12 D N 0.105 120.509 120.400 0.007 0.000 2.104 12 D HA -0.151 4.489 4.640 0.001 0.000 0.194 12 D C 1.795 178.103 176.300 0.014 0.000 0.994 12 D CA 1.412 55.427 54.000 0.025 0.000 0.830 12 D CB -0.361 40.499 40.800 0.101 0.000 0.959 12 D HN 0.534 nan 8.370 nan 0.000 0.452 13 I N -0.040 120.572 120.570 0.070 0.000 2.252 13 I HA -0.218 3.952 4.170 0.001 0.000 0.245 13 I C 2.073 178.298 176.117 0.180 0.000 1.102 13 I CA 0.326 61.711 61.300 0.143 0.000 1.385 13 I CB -0.050 38.080 38.000 0.217 0.000 1.064 13 I HN 0.007 nan 8.210 nan 0.000 0.414 14 L N 0.647 121.933 121.223 0.105 0.000 2.012 14 L HA -0.217 4.124 4.340 0.001 0.000 0.210 14 L C 2.498 179.431 176.870 0.104 0.000 1.073 14 L CA 1.833 56.758 54.840 0.141 0.000 0.748 14 L CB -0.886 41.054 42.059 -0.197 0.000 0.891 14 L HN 0.243 nan 8.230 nan 0.000 0.431 15 E N -0.712 119.463 120.200 -0.042 0.000 2.051 15 E HA -0.292 4.058 4.350 0.001 0.000 0.192 15 E C 2.157 178.700 176.600 -0.095 0.000 0.991 15 E CA 1.242 57.609 56.400 -0.055 0.000 0.799 15 E CB -0.129 29.522 29.700 -0.082 0.000 0.748 15 E HN 0.397 nan 8.360 nan 0.000 0.449 16 K N 0.268 120.579 120.400 -0.148 0.000 2.089 16 K HA -0.234 4.087 4.320 0.001 0.000 0.210 16 K C 1.675 177.965 176.600 -0.517 0.000 1.048 16 K CA 1.793 57.882 56.287 -0.330 0.000 0.926 16 K CB -0.134 32.112 32.500 -0.423 0.000 0.714 16 K HN 0.140 nan 8.250 nan 0.000 0.448 17 Y N -1.932 118.158 120.300 -0.349 0.000 2.503 17 Y HA 0.119 4.669 4.550 0.001 0.000 0.277 17 Y C 1.198 176.519 175.900 -0.965 0.000 1.102 17 Y CA 0.230 57.918 58.100 -0.686 0.000 1.261 17 Y CB 0.461 38.340 38.460 -0.968 0.000 1.096 17 Y HN -0.004 nan 8.280 nan 0.000 0.546 18 F N -0.312 119.598 119.950 -0.065 0.000 2.724 18 F HA 0.242 4.770 4.527 0.001 0.000 0.306 18 F C 0.859 176.622 175.800 -0.060 0.000 1.100 18 F CA -0.749 57.130 58.000 -0.203 0.000 1.255 18 F CB 0.053 38.859 39.000 -0.324 0.000 1.072 18 F HN -0.355 nan 8.300 nan 0.000 0.589 19 K N 0.699 121.144 120.400 0.075 0.000 2.416 19 K HA 0.383 4.703 4.320 0.001 0.000 0.283 19 K C 1.265 177.918 176.600 0.087 0.000 1.037 19 K CA 1.124 57.466 56.287 0.093 0.000 0.995 19 K CB 0.219 32.739 32.500 0.034 0.000 0.938 19 K HN 0.352 nan 8.250 nan 0.000 0.475 20 G N 2.879 111.768 108.800 0.148 0.000 2.217 20 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 20 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 20 G C -0.140 174.840 174.900 0.134 0.000 0.990 20 G CA 0.052 45.238 45.100 0.142 0.000 0.627 20 G HN 0.551 nan 8.290 nan 0.000 0.522 21 K N 0.921 121.413 120.400 0.154 0.000 2.107 21 K HA 0.549 4.869 4.320 0.001 0.000 0.251 21 K C 0.007 176.769 176.600 0.271 0.000 1.012 21 K CA 0.029 56.433 56.287 0.195 0.000 0.920 21 K CB 0.709 33.312 32.500 0.173 0.000 1.033 21 K HN 0.146 nan 8.250 nan 0.000 0.478 22 T N 2.058 116.774 114.554 0.270 0.000 2.749 22 T HA 0.204 4.554 4.350 0.001 0.000 0.287 22 T C -0.206 174.605 174.700 0.185 0.000 0.970 22 T CA -0.672 61.525 62.100 0.160 0.000 0.980 22 T CB 0.555 69.452 68.868 0.048 0.000 0.924 22 T HN 0.249 nan 8.240 nan 0.000 0.456 23 L N 4.523 125.750 121.223 0.007 0.000 2.385 23 L HA 0.271 4.611 4.340 0.001 0.000 0.281 23 L C 1.210 177.890 176.870 -0.318 0.000 1.106 23 L CA 0.424 55.017 54.840 -0.411 0.000 0.856 23 L CB 0.038 41.855 42.059 -0.404 0.000 1.186 23 L HN 0.593 nan 8.230 nan 0.000 0.453 24 E N 4.296 124.317 120.200 -0.298 0.000 2.030 24 E HA -0.048 4.303 4.350 0.001 0.000 0.189 24 E C -0.517 176.020 176.600 -0.105 0.000 0.974 24 E CA 0.948 57.247 56.400 -0.168 0.000 0.807 24 E CB 0.102 29.745 29.700 -0.095 0.000 0.771 24 E HN 0.558 nan 8.360 nan 0.000 0.451 25 Y N -0.599 119.504 120.300 -0.329 0.000 2.562 25 Y HA 0.461 5.012 4.550 0.001 0.000 0.345 25 Y C -1.554 174.163 175.900 -0.305 0.000 1.045 25 Y CA -1.630 56.296 58.100 -0.289 0.000 1.028 25 Y CB 1.711 40.045 38.460 -0.210 0.000 1.297 25 Y HN -0.089 nan 8.280 nan 0.000 0.463 26 I N 4.085 124.181 120.570 -0.790 0.000 2.499 26 I HA 0.461 4.631 4.170 0.001 0.000 0.288 26 I C -1.924 173.793 176.117 -0.666 0.000 1.048 26 I CA -0.092 60.842 61.300 -0.609 0.000 1.062 26 I CB 1.428 39.183 38.000 -0.408 0.000 1.238 26 I HN 0.607 nan 8.210 nan 0.000 0.426 27 D N 6.393 126.478 120.400 -0.524 0.000 2.696 27 D HA 0.372 5.013 4.640 0.001 0.000 0.251 27 D C -1.506 174.535 176.300 -0.432 0.000 1.188 27 D CA -0.133 53.663 54.000 -0.339 0.000 0.876 27 D CB 1.040 41.774 40.800 -0.110 0.000 1.334 27 D HN 0.253 nan 8.370 nan 0.000 0.540 28 F N 4.284 124.121 119.950 -0.188 0.000 2.406 28 F HA 0.236 4.763 4.527 0.001 0.000 0.358 28 F C 1.774 177.525 175.800 -0.082 0.000 1.161 28 F CA -0.629 57.274 58.000 -0.161 0.000 1.185 28 F CB 0.381 39.251 39.000 -0.216 0.000 1.421 28 F HN 0.428 nan 8.300 nan 0.000 0.576 29 I N -0.725 119.876 120.570 0.053 0.000 3.564 29 I HA 0.206 4.376 4.170 0.001 0.000 0.294 29 I C 0.437 176.590 176.117 0.062 0.000 1.289 29 I CA 0.396 61.727 61.300 0.051 0.000 1.325 29 I CB -0.049 37.970 38.000 0.032 0.000 1.039 29 I HN 0.431 nan 8.210 nan 0.000 0.474 30 S N -0.407 115.350 115.700 0.095 0.000 2.633 30 S HA 0.590 5.060 4.470 0.001 0.000 0.271 30 S C -0.320 174.337 174.600 0.095 0.000 1.112 30 S CA 0.110 58.355 58.200 0.075 0.000 0.828 30 S CB 0.743 63.975 63.200 0.053 0.000 1.086 30 S HN 1.290 nan 8.310 nan 0.000 0.461 31 G N 3.026 111.854 108.800 0.047 0.000 2.545 31 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 31 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 31 G C 0.255 175.121 174.900 -0.056 0.000 1.314 31 G CA 0.825 45.934 45.100 0.014 0.000 0.906 31 G HN 1.708 nan 8.290 nan 0.000 0.563 32 R N -0.923 119.482 120.500 -0.158 0.000 2.285 32 R HA 0.155 4.495 4.340 0.001 0.000 0.213 32 R C 1.738 177.764 176.300 -0.457 0.000 1.068 32 R CA 2.490 58.390 56.100 -0.333 0.000 1.004 32 R CB -0.237 29.775 30.300 -0.480 0.000 0.873 32 R HN 0.541 nan 8.270 nan 0.000 0.467 33 Y N 0.324 120.558 120.300 -0.110 0.000 2.444 33 Y HA 0.209 4.760 4.550 0.001 0.000 0.252 33 Y C 2.350 178.118 175.900 -0.219 0.000 1.091 33 Y CA 0.093 58.020 58.100 -0.288 0.000 1.276 33 Y CB 0.503 38.533 38.460 -0.716 0.000 1.170 33 Y HN 0.230 nan 8.280 nan 0.000 0.517 34 S N -0.245 115.482 115.700 0.045 0.000 2.419 34 S HA -0.150 4.321 4.470 0.001 0.000 0.233 34 S C 1.819 176.415 174.600 -0.006 0.000 1.016 34 S CA 0.891 59.114 58.200 0.038 0.000 0.974 34 S CB -0.040 63.189 63.200 0.049 0.000 0.786 34 S HN 0.179 nan 8.310 nan 0.000 0.492 35 K N 2.014 122.400 120.400 -0.022 0.000 1.991 35 K HA 0.099 4.419 4.320 0.001 0.000 0.208 35 K C 0.944 177.526 176.600 -0.030 0.000 1.038 35 K CA 1.293 57.565 56.287 -0.024 0.000 0.943 35 K CB -0.716 31.765 32.500 -0.031 0.000 0.736 35 K HN 0.582 nan 8.250 nan 0.000 0.440 36 S N 1.898 117.578 115.700 -0.033 0.000 2.653 36 S HA 0.361 4.831 4.470 0.001 0.000 0.272 36 S C -0.589 173.994 174.600 -0.029 0.000 1.221 36 S CA -0.892 57.292 58.200 -0.027 0.000 1.149 36 S CB 1.564 64.762 63.200 -0.003 0.000 1.029 36 S HN 0.017 nan 8.310 nan 0.000 0.481 37 E N 3.745 123.848 120.200 -0.161 0.000 2.570 37 E HA 0.062 4.412 4.350 0.001 0.000 0.274 37 E C -1.872 174.594 176.600 -0.224 0.000 1.073 37 E CA -0.172 55.986 56.400 -0.402 0.000 1.005 37 E CB 0.108 29.381 29.700 -0.712 0.000 1.008 37 E HN 0.475 nan 8.360 nan 0.000 0.460 38 P HA -0.062 nan 4.420 nan 0.000 0.271 38 P C -0.504 176.822 177.300 0.044 0.000 1.233 38 P CA -0.067 62.845 63.100 -0.314 0.000 0.789 38 P CB 0.476 31.712 31.700 -0.774 0.000 0.951 39 E N 0.314 120.560 120.200 0.078 0.000 2.480 39 E HA 0.105 4.455 4.350 0.001 0.000 0.258 39 E C 1.033 177.750 176.600 0.196 0.000 0.984 39 E CA 0.880 57.343 56.400 0.106 0.000 0.930 39 E CB -0.716 29.013 29.700 0.049 0.000 0.936 39 E HN 0.788 nan 8.360 nan 0.000 0.466 40 G N 3.941 112.861 108.800 0.201 0.000 2.159 40 G HA2 -0.380 3.580 3.960 0.001 0.000 0.256 40 G HA3 -0.380 3.580 3.960 0.001 0.000 0.256 40 G C 0.362 175.420 174.900 0.263 0.000 0.977 40 G CA 0.501 45.762 45.100 0.269 0.000 0.652 40 G HN 0.758 nan 8.290 nan 0.000 0.531 41 Y N 1.265 121.596 120.300 0.050 0.000 2.128 41 Y HA -0.092 4.458 4.550 0.001 0.000 0.284 41 Y C 2.415 178.186 175.900 -0.215 0.000 1.154 41 Y CA 2.407 60.342 58.100 -0.274 0.000 1.149 41 Y CB -0.019 38.316 38.460 -0.209 0.000 0.976 41 Y HN 0.289 nan 8.280 nan 0.000 0.505 42 D N -0.187 120.214 120.400 0.002 0.000 2.117 42 D HA -0.182 4.459 4.640 0.001 0.000 0.197 42 D C 1.664 177.866 176.300 -0.163 0.000 0.987 42 D CA 1.735 55.679 54.000 -0.094 0.000 0.829 42 D CB -0.462 40.363 40.800 0.042 0.000 0.961 42 D HN 0.453 nan 8.370 nan 0.000 0.460 43 D N -0.753 119.620 120.400 -0.046 0.000 2.264 43 D HA -0.127 4.513 4.640 0.001 0.000 0.208 43 D C 1.727 177.853 176.300 -0.289 0.000 0.966 43 D CA 0.326 54.320 54.000 -0.010 0.000 0.864 43 D CB -0.106 40.835 40.800 0.236 0.000 0.933 43 D HN 0.125 nan 8.370 nan 0.000 0.499 44 F N 1.109 120.691 119.950 -0.615 0.000 2.094 44 F HA -0.014 4.513 4.527 0.001 0.000 0.291 44 F C 2.017 177.255 175.800 -0.938 0.000 1.109 44 F CA 1.265 58.626 58.000 -1.065 0.000 1.221 44 F CB -0.292 38.117 39.000 -0.984 0.000 1.014 44 F HN -0.003 nan 8.300 nan 0.000 0.473 45 I N -0.681 119.380 120.570 -0.848 0.000 3.241 45 I HA 0.010 4.181 4.170 0.001 0.000 0.280 45 I C 1.798 177.591 176.117 -0.540 0.000 1.320 45 I CA 1.128 61.977 61.300 -0.752 0.000 1.413 45 I CB -1.005 36.602 38.000 -0.655 0.000 1.060 45 I HN 0.175 nan 8.210 nan 0.000 0.500 46 A N 1.571 124.083 122.820 -0.513 0.000 2.081 46 A HA 0.055 4.375 4.320 0.001 0.000 0.214 46 A C 1.860 179.223 177.584 -0.368 0.000 1.158 46 A CA 0.683 52.517 52.037 -0.338 0.000 0.724 46 A CB -0.556 18.309 19.000 -0.225 0.000 0.826 46 A HN 0.604 nan 8.150 nan 0.000 0.463 47 N N -0.646 117.698 118.700 -0.593 0.000 2.236 47 N HA 0.141 4.881 4.740 0.001 0.000 0.196 47 N C -0.636 174.529 175.510 -0.575 0.000 1.114 47 N CA -0.272 52.456 53.050 -0.537 0.000 0.859 47 N CB 0.377 38.454 38.487 -0.684 0.000 0.982 47 N HN 0.223 nan 8.380 nan 0.000 0.493 48 L N 2.644 123.475 121.223 -0.653 0.000 2.452 48 L HA 0.224 4.565 4.340 0.001 0.000 0.267 48 L C -1.537 175.139 176.870 -0.323 0.000 1.188 48 L CA -1.528 52.987 54.840 -0.542 0.000 0.821 48 L CB -0.148 41.580 42.059 -0.553 0.000 1.102 48 L HN 0.045 nan 8.230 nan 0.000 0.470 49 P HA 0.282 nan 4.420 nan 0.000 0.274 49 P C -1.305 175.826 177.300 -0.282 0.000 1.231 49 P CA -0.303 62.642 63.100 -0.258 0.000 0.790 49 P CB 1.029 32.627 31.700 -0.170 0.000 0.951 50 L N 1.058 122.108 121.223 -0.288 0.000 2.393 50 L HA 0.487 4.828 4.340 0.001 0.000 0.260 50 L C 0.338 177.062 176.870 -0.244 0.000 1.002 50 L CA -1.142 53.529 54.840 -0.282 0.000 0.818 50 L CB 2.337 44.235 42.059 -0.269 0.000 1.369 50 L HN 0.217 nan 8.230 nan 0.000 0.412 51 K N 1.332 121.474 120.400 -0.431 0.000 2.143 51 K HA 0.463 4.783 4.320 0.001 0.000 0.272 51 K C -0.872 175.648 176.600 -0.133 0.000 1.001 51 K CA -0.651 55.416 56.287 -0.367 0.000 0.915 51 K CB 2.426 34.443 32.500 -0.805 0.000 1.047 51 K HN 0.230 nan 8.250 nan 0.000 0.458 52 V N 2.628 122.627 119.914 0.142 0.000 2.461 52 V HA -0.002 4.118 4.120 0.001 0.000 0.275 52 V C 1.444 177.725 176.094 0.313 0.000 1.047 52 V CA 0.165 62.642 62.300 0.297 0.000 0.955 52 V CB 1.093 33.170 31.823 0.423 0.000 0.988 52 V HN 0.962 nan 8.190 nan 0.000 0.471 53 S N 3.268 119.190 115.700 0.370 0.000 2.506 53 S HA 0.280 4.751 4.470 0.001 0.000 0.219 53 S C 0.415 175.150 174.600 0.225 0.000 1.031 53 S CA -0.135 58.285 58.200 0.368 0.000 0.911 53 S CB 0.035 63.507 63.200 0.454 0.000 0.812 53 S HN 0.786 nan 8.310 nan 0.000 0.497 54 N N -1.005 117.814 118.700 0.198 0.000 2.935 54 N HA 0.519 5.260 4.740 0.001 0.000 0.248 54 N C -2.332 173.139 175.510 -0.064 0.000 1.276 54 N CA -0.734 52.358 53.050 0.070 0.000 0.906 54 N CB 2.372 40.919 38.487 0.100 0.000 1.564 54 N HN -0.006 nan 8.380 nan 0.000 0.500 55 V N 1.001 120.753 119.914 -0.269 0.000 2.462 55 V HA 0.451 4.572 4.120 0.001 0.000 0.288 55 V C -1.021 174.711 176.094 -0.603 0.000 1.020 55 V CA -0.503 61.451 62.300 -0.578 0.000 0.857 55 V CB 1.295 32.693 31.823 -0.710 0.000 1.013 55 V HN 0.665 nan 8.190 nan 0.000 0.431 56 D N 2.391 122.207 120.400 -0.973 0.000 2.533 56 D HA 0.829 5.469 4.640 0.001 0.000 0.247 56 D C -0.414 175.129 176.300 -1.261 0.000 1.056 56 D CA 0.075 53.444 54.000 -1.051 0.000 1.054 56 D CB 3.032 43.169 40.800 -1.104 0.000 1.400 56 D HN 0.650 nan 8.370 nan 0.000 0.533 57 T N -1.853 112.225 114.554 -0.794 0.000 2.843 57 T HA 0.597 4.948 4.350 0.001 0.000 0.302 57 T C -0.997 173.691 174.700 -0.020 0.000 1.232 57 T CA -0.916 60.955 62.100 -0.382 0.000 1.009 57 T CB 2.116 70.822 68.868 -0.270 0.000 1.254 57 T HN 0.265 nan 8.240 nan 0.000 0.504 58 K N 0.858 121.363 120.400 0.175 0.000 2.687 58 K HA 0.496 4.816 4.320 0.001 0.000 0.249 58 K C 0.652 177.292 176.600 0.067 0.000 0.994 58 K CA 0.286 56.660 56.287 0.145 0.000 0.913 58 K CB 0.801 33.450 32.500 0.248 0.000 1.202 58 K HN 1.381 nan 8.250 nan 0.000 0.460 59 G N 3.762 112.541 108.800 -0.035 0.000 2.556 59 G HA2 -0.354 3.607 3.960 0.001 0.000 0.283 59 G HA3 -0.354 3.607 3.960 0.001 0.000 0.283 59 G C 0.239 175.110 174.900 -0.048 0.000 1.177 59 G CA 0.291 45.364 45.100 -0.045 0.000 0.978 59 G HN 0.640 nan 8.290 nan 0.000 0.554 60 K N -0.117 120.269 120.400 -0.023 0.000 2.417 60 K HA 0.316 4.636 4.320 0.001 0.000 0.196 60 K C 0.276 176.859 176.600 -0.028 0.000 1.023 60 K CA -0.065 56.182 56.287 -0.067 0.000 1.122 60 K CB 0.352 32.833 32.500 -0.032 0.000 0.850 60 K HN 0.260 nan 8.250 nan 0.000 0.521 61 F N 2.223 122.112 119.950 -0.102 0.000 2.391 61 F HA 0.330 4.857 4.527 0.001 0.000 0.359 61 F C -0.559 175.250 175.800 0.015 0.000 1.122 61 F CA -1.322 56.653 58.000 -0.042 0.000 1.120 61 F CB 0.560 39.534 39.000 -0.044 0.000 1.142 61 F HN -0.178 nan 8.300 nan 0.000 0.483 62 L N 7.791 128.669 121.223 -0.574 0.000 2.331 62 L HA 0.666 5.007 4.340 0.001 0.000 0.275 62 L C -1.734 174.804 176.870 -0.554 0.000 1.022 62 L CA -0.594 53.951 54.840 -0.492 0.000 0.812 62 L CB 1.234 43.157 42.059 -0.228 0.000 1.257 62 L HN 0.839 nan 8.230 nan 0.000 0.435 63 W N 3.172 124.203 121.300 -0.449 0.000 3.217 63 W HA 0.617 5.277 4.660 0.000 0.000 0.323 63 W C -2.383 174.170 176.519 0.056 0.000 1.216 63 W CA -1.240 56.004 57.345 -0.170 0.000 1.194 63 W CB 0.319 29.673 29.460 -0.175 0.000 1.397 63 W HN 0.201 nan 8.180 nan 0.000 0.537 64 F N 2.491 122.600 119.950 0.264 0.000 2.397 64 F HA 0.434 4.961 4.527 0.001 0.000 0.331 64 F C 0.394 176.493 175.800 0.498 0.000 1.090 64 F CA -0.760 57.376 58.000 0.227 0.000 1.065 64 F CB 1.934 41.059 39.000 0.209 0.000 1.184 64 F HN 0.496 nan 8.300 nan 0.000 0.499 65 E N 3.404 123.949 120.200 0.574 0.000 2.185 65 E HA 0.592 4.942 4.350 0.001 0.000 0.261 65 E C -1.831 174.980 176.600 0.352 0.000 0.879 65 E CA -0.580 56.110 56.400 0.484 0.000 0.756 65 E CB 1.019 31.055 29.700 0.559 0.000 1.152 65 E HN 0.491 nan 8.360 nan 0.000 0.416 66 L N 4.171 125.541 121.223 0.244 0.000 2.333 66 L HA 0.640 4.980 4.340 0.001 0.000 0.263 66 L C -0.748 176.273 176.870 0.251 0.000 1.014 66 L CA -0.903 54.087 54.840 0.250 0.000 0.820 66 L CB 1.303 43.505 42.059 0.238 0.000 1.352 66 L HN 0.487 nan 8.230 nan 0.000 0.421 67 F N -1.877 118.146 119.950 0.122 0.000 2.578 67 F HA 0.594 5.122 4.527 0.001 0.000 0.311 67 F C -0.546 175.310 175.800 0.093 0.000 1.094 67 F CA -1.178 56.885 58.000 0.105 0.000 0.923 67 F CB 1.089 40.140 39.000 0.085 0.000 1.230 67 F HN 0.401 nan 8.300 nan 0.000 0.450 68 D N 4.238 124.741 120.400 0.171 0.000 2.401 68 D HA 0.222 4.863 4.640 0.001 0.000 0.254 68 D C -1.758 174.608 176.300 0.111 0.000 1.192 68 D CA -2.014 52.019 54.000 0.054 0.000 0.885 68 D CB 1.631 42.499 40.800 0.114 0.000 1.147 68 D HN 0.301 nan 8.370 nan 0.000 0.478 69 P HA -0.189 nan 4.420 nan 0.000 0.216 69 P C 0.604 178.003 177.300 0.165 0.000 1.167 69 P CA 1.736 64.879 63.100 0.071 0.000 0.914 69 P CB 0.182 31.871 31.700 -0.018 0.000 0.793 70 N N -1.349 117.407 118.700 0.092 0.000 2.047 70 N HA -0.111 4.629 4.740 0.001 0.000 0.193 70 N C 0.650 176.221 175.510 0.102 0.000 1.055 70 N CA 0.788 53.887 53.050 0.082 0.000 0.847 70 N CB -0.586 37.928 38.487 0.045 0.000 1.038 70 N HN 0.081 nan 8.380 nan 0.000 0.427 71 D N 0.694 121.157 120.400 0.104 0.000 2.494 71 D HA 0.077 4.717 4.640 0.001 0.000 0.217 71 D C 0.090 176.483 176.300 0.155 0.000 1.153 71 D CA -0.045 54.019 54.000 0.107 0.000 0.954 71 D CB 0.430 41.283 40.800 0.089 0.000 1.034 71 D HN 0.014 nan 8.370 nan 0.000 0.518 72 K N 1.223 121.720 120.400 0.161 0.000 2.574 72 K HA -0.080 4.240 4.320 0.001 0.000 0.193 72 K C 1.348 178.023 176.600 0.126 0.000 1.035 72 K CA 0.773 57.171 56.287 0.185 0.000 0.982 72 K CB 0.182 32.723 32.500 0.068 0.000 0.795 72 K HN 0.309 nan 8.250 nan 0.000 0.491 73 S N -0.740 115.022 115.700 0.104 0.000 2.524 73 S HA -0.010 4.460 4.470 0.001 0.000 0.216 73 S C 0.592 175.246 174.600 0.090 0.000 0.987 73 S CA -0.257 57.991 58.200 0.080 0.000 0.909 73 S CB -0.087 63.147 63.200 0.057 0.000 0.781 73 S HN 0.212 nan 8.310 nan 0.000 0.521 74 N N 2.663 121.437 118.700 0.123 0.000 2.663 74 N HA 0.215 4.955 4.740 0.001 0.000 0.250 74 N C -1.166 174.446 175.510 0.171 0.000 1.129 74 N CA -0.079 53.050 53.050 0.131 0.000 0.995 74 N CB 0.078 38.675 38.487 0.183 0.000 1.324 74 N HN 0.366 nan 8.380 nan 0.000 0.512 75 K N 2.038 122.474 120.400 0.060 0.000 2.183 75 K HA 0.287 4.607 4.320 0.001 0.000 0.274 75 K C -0.815 175.654 176.600 -0.218 0.000 1.009 75 K CA -0.442 55.851 56.287 0.011 0.000 0.888 75 K CB 1.319 33.833 32.500 0.023 0.000 1.078 75 K HN 0.343 nan 8.250 nan 0.000 0.459 76 W N 1.609 122.786 121.300 -0.206 0.000 2.781 76 W HA 0.409 5.070 4.660 0.001 0.000 0.345 76 W C -0.800 175.546 176.519 -0.289 0.000 1.085 76 W CA -0.281 57.023 57.345 -0.068 0.000 1.198 76 W CB 1.200 30.782 29.460 0.202 0.000 1.423 76 W HN 0.428 nan 8.180 nan 0.000 0.532 77 Y N 1.951 122.645 120.300 0.656 0.000 2.492 77 Y HA 0.562 5.113 4.550 0.001 0.000 0.346 77 Y C -0.260 175.925 175.900 0.475 0.000 0.997 77 Y CA -1.263 57.194 58.100 0.595 0.000 1.025 77 Y CB 1.403 40.218 38.460 0.591 0.000 1.263 77 Y HN 0.038 nan 8.280 nan 0.000 0.454 78 I N 2.779 123.713 120.570 0.605 0.000 2.359 78 I HA 0.207 4.378 4.170 0.001 0.000 0.284 78 I C -1.173 175.224 176.117 0.466 0.000 1.018 78 I CA -0.610 60.827 61.300 0.228 0.000 1.173 78 I CB 0.477 38.528 38.000 0.085 0.000 1.326 78 I HN 0.431 nan 8.210 nan 0.000 0.462 79 W N 5.157 126.476 121.300 0.031 0.000 2.272 79 W HA 0.354 5.015 4.660 0.001 0.000 0.318 79 W C 0.316 176.742 176.519 -0.156 0.000 1.255 79 W CA -0.547 56.830 57.345 0.053 0.000 1.200 79 W CB 0.202 29.821 29.460 0.266 0.000 1.170 79 W HN 0.406 nan 8.180 nan 0.000 0.549 80 N N 0.804 119.454 118.700 -0.084 0.000 2.371 80 N HA 0.438 5.178 4.740 0.001 0.000 0.280 80 N C -1.648 173.821 175.510 -0.068 0.000 1.084 80 N CA -0.434 52.470 53.050 -0.243 0.000 0.892 80 N CB 1.471 39.794 38.487 -0.273 0.000 1.653 80 N HN 0.267 nan 8.380 nan 0.000 0.480 81 T N 0.791 115.367 114.554 0.035 0.000 2.881 81 T HA 0.421 4.771 4.350 0.001 0.000 0.290 81 T C 0.410 175.369 174.700 0.431 0.000 1.000 81 T CA -0.584 61.640 62.100 0.207 0.000 0.978 81 T CB 0.391 69.387 68.868 0.213 0.000 0.997 81 T HN 0.205 nan 8.240 nan 0.000 0.443 82 F N 2.449 122.531 119.950 0.220 0.000 2.186 82 F HA 0.288 4.816 4.527 0.001 0.000 0.299 82 F C 2.179 178.164 175.800 0.309 0.000 1.090 82 F CA 0.760 58.972 58.000 0.353 0.000 1.307 82 F CB -1.436 37.751 39.000 0.311 0.000 1.019 82 F HN 1.244 nan 8.300 nan 0.000 0.489 83 G N 0.334 109.395 108.800 0.436 0.000 2.698 83 G HA2 -0.275 3.685 3.960 0.001 0.000 0.233 83 G HA3 -0.275 3.685 3.960 0.001 0.000 0.233 83 G C 0.532 175.651 174.900 0.366 0.000 1.352 83 G CA -0.117 45.200 45.100 0.362 0.000 0.879 83 G HN 0.164 nan 8.290 nan 0.000 0.567 84 L N 0.805 122.266 121.223 0.398 0.000 2.083 84 L HA 0.092 4.433 4.340 0.001 0.000 0.209 84 L C 3.033 180.164 176.870 0.435 0.000 1.083 84 L CA 3.385 58.465 54.840 0.399 0.000 0.752 84 L CB -0.585 41.746 42.059 0.454 0.000 0.899 84 L HN 1.130 nan 8.230 nan 0.000 0.433 85 T N -4.918 109.827 114.554 0.318 0.000 3.043 85 T HA 0.319 4.669 4.350 0.001 0.000 0.272 85 T C 0.925 175.413 174.700 -0.354 0.000 0.990 85 T CA 0.103 62.250 62.100 0.078 0.000 0.897 85 T CB -0.183 68.720 68.868 0.058 0.000 1.111 85 T HN 0.142 nan 8.240 nan 0.000 0.529 86 G N 3.079 111.795 108.800 -0.140 0.000 2.365 86 G HA2 0.537 4.498 3.960 0.001 0.000 0.249 86 G HA3 0.537 4.498 3.960 0.001 0.000 0.249 86 G C -0.213 174.296 174.900 -0.651 0.000 1.288 86 G CA -0.575 44.239 45.100 -0.476 0.000 0.887 86 G HN 0.690 nan 8.290 nan 0.000 0.524 87 M N 1.433 120.413 119.600 -1.033 0.000 2.433 87 M HA 0.561 5.041 4.480 0.001 0.000 0.290 87 M C -1.758 174.133 176.300 -0.681 0.000 1.173 87 M CA -1.141 53.743 55.300 -0.692 0.000 0.905 87 M CB 2.003 34.347 32.600 -0.426 0.000 1.692 87 M HN 0.408 nan 8.290 nan 0.000 0.462 88 W N 1.487 122.601 121.300 -0.309 0.000 2.359 88 W HA 0.733 5.393 4.660 0.001 0.000 0.344 88 W C 0.146 176.640 176.519 -0.042 0.000 1.170 88 W CA 0.459 57.772 57.345 -0.055 0.000 1.296 88 W CB 1.673 31.187 29.460 0.091 0.000 1.197 88 W HN 0.913 nan 8.180 nan 0.000 0.618 89 S N 0.249 116.118 115.700 0.281 0.000 2.587 89 S HA 0.431 4.901 4.470 0.001 0.000 0.269 89 S C -1.028 173.737 174.600 0.275 0.000 1.154 89 S CA -0.829 57.445 58.200 0.122 0.000 0.824 89 S CB 1.163 64.169 63.200 -0.324 0.000 1.118 89 S HN 0.243 nan 8.310 nan 0.000 0.462 90 L N 1.058 122.438 121.223 0.262 0.000 2.700 90 L HA 0.553 4.894 4.340 0.001 0.000 0.234 90 L C -0.393 176.746 176.870 0.447 0.000 1.156 90 L CA 0.234 55.292 54.840 0.364 0.000 0.946 90 L CB -0.787 41.365 42.059 0.155 0.000 1.216 90 L HN 0.672 nan 8.230 nan 0.000 0.493 91 F N -3.021 117.011 119.950 0.137 0.000 2.601 91 F HA 0.522 5.049 4.527 0.001 0.000 0.309 91 F C 0.003 175.386 175.800 -0.695 0.000 1.089 91 F CA -1.539 56.364 58.000 -0.161 0.000 0.940 91 F CB 0.919 39.861 39.000 -0.097 0.000 1.273 91 F HN -0.129 nan 8.300 nan 0.000 0.450 92 E N 2.274 121.833 120.200 -1.068 0.000 2.292 92 E HA 0.490 4.840 4.350 0.001 0.000 0.265 92 E C -0.517 175.767 176.600 -0.527 0.000 1.093 92 E CA -0.151 55.575 56.400 -1.125 0.000 0.922 92 E CB 0.525 29.813 29.700 -0.686 0.000 1.001 92 E HN 0.889 nan 8.360 nan 0.000 0.444 93 A N 4.861 127.301 122.820 -0.633 0.000 2.282 93 A HA 0.376 4.696 4.320 0.001 0.000 0.324 93 A C -0.266 177.206 177.584 -0.187 0.000 1.119 93 A CA -0.730 51.105 52.037 -0.338 0.000 0.880 93 A CB 0.756 19.451 19.000 -0.508 0.000 1.294 93 A HN 0.699 nan 8.150 nan 0.000 0.493 94 K N -0.564 119.775 120.400 -0.102 0.000 2.436 94 K HA 0.180 4.500 4.320 0.001 0.000 0.275 94 K C -1.010 175.521 176.600 -0.114 0.000 0.999 94 K CA 0.558 56.711 56.287 -0.222 0.000 0.980 94 K CB -0.201 32.129 32.500 -0.283 0.000 0.919 94 K HN 0.653 nan 8.250 nan 0.000 0.484 95 Y N -0.605 119.639 120.300 -0.093 0.000 4.177 95 Y HA -0.275 4.275 4.550 0.001 0.000 0.227 95 Y C 0.183 176.002 175.900 -0.134 0.000 1.154 95 Y CA 0.549 58.587 58.100 -0.104 0.000 1.887 95 Y CB -2.681 35.709 38.460 -0.117 0.000 1.594 95 Y HN 0.525 nan 8.280 nan 0.000 0.668 96 T N 1.744 116.275 114.554 -0.037 0.000 2.902 96 T HA 0.115 4.466 4.350 0.001 0.000 0.301 96 T C 1.324 176.031 174.700 0.012 0.000 1.012 96 T CA -0.209 61.857 62.100 -0.055 0.000 1.151 96 T CB 0.840 69.674 68.868 -0.056 0.000 0.946 96 T HN 0.249 nan 8.240 nan 0.000 0.542 97 R N 1.669 122.192 120.500 0.037 0.000 2.164 97 R HA 0.386 4.726 4.340 0.001 0.000 0.198 97 R C 0.723 177.069 176.300 0.077 0.000 1.028 97 R CA 0.240 56.418 56.100 0.130 0.000 1.083 97 R CB -0.206 30.256 30.300 0.269 0.000 1.026 97 R HN 0.615 nan 8.270 nan 0.000 0.514 98 A N 1.175 123.966 122.820 -0.047 0.000 2.350 98 A HA 0.669 4.990 4.320 0.001 0.000 0.324 98 A C -0.829 176.580 177.584 -0.291 0.000 1.118 98 A CA -0.496 51.275 52.037 -0.444 0.000 0.783 98 A CB 1.905 20.368 19.000 -0.896 0.000 1.236 98 A HN -0.052 nan 8.150 nan 0.000 0.457 99 V N 2.852 122.546 119.914 -0.365 0.000 2.443 99 V HA 0.407 4.527 4.120 0.001 0.000 0.293 99 V C -1.086 174.794 176.094 -0.357 0.000 1.021 99 V CA -0.312 61.816 62.300 -0.286 0.000 0.848 99 V CB 1.118 32.858 31.823 -0.138 0.000 0.998 99 V HN 0.712 nan 8.190 nan 0.000 0.424 100 L N 3.977 124.990 121.223 -0.350 0.000 2.296 100 L HA 0.609 4.950 4.340 0.001 0.000 0.286 100 L C 0.344 177.026 176.870 -0.313 0.000 1.023 100 L CA 0.290 54.917 54.840 -0.354 0.000 0.812 100 L CB 1.999 43.891 42.059 -0.278 0.000 1.223 100 L HN 0.599 nan 8.230 nan 0.000 0.421 101 S N 3.145 118.633 115.700 -0.354 0.000 2.437 101 S HA 0.737 5.207 4.470 0.001 0.000 0.305 101 S C -0.593 173.810 174.600 -0.328 0.000 1.109 101 S CA -0.424 57.665 58.200 -0.185 0.000 1.099 101 S CB 0.566 63.728 63.200 -0.062 0.000 1.004 101 S HN 0.221 nan 8.310 nan 0.000 0.475 102 F N 1.633 121.594 119.950 0.019 0.000 2.585 102 F HA 0.372 4.900 4.527 0.001 0.000 0.350 102 F C 0.947 176.779 175.800 0.053 0.000 1.074 102 F CA -1.200 56.834 58.000 0.057 0.000 1.032 102 F CB 0.607 39.703 39.000 0.160 0.000 1.330 102 F HN 0.519 nan 8.300 nan 0.000 0.495 103 D N -0.455 120.098 120.400 0.255 0.000 2.362 103 D HA -0.039 4.601 4.640 0.001 0.000 0.238 103 D C -0.431 175.958 176.300 0.148 0.000 1.212 103 D CA 0.155 54.241 54.000 0.143 0.000 0.902 103 D CB 0.175 41.043 40.800 0.113 0.000 1.180 103 D HN 0.698 nan 8.370 nan 0.000 0.445 104 N N 0.124 118.882 118.700 0.096 0.000 2.721 104 N HA -0.229 4.511 4.740 0.001 0.000 0.249 104 N C -0.807 174.763 175.510 0.100 0.000 1.072 104 N CA 1.025 54.126 53.050 0.084 0.000 0.710 104 N CB -0.863 37.670 38.487 0.077 0.000 0.993 104 N HN 0.561 nan 8.380 nan 0.000 0.547 105 E N -2.546 117.717 120.200 0.105 0.000 2.660 105 E HA -0.226 4.124 4.350 0.001 0.000 0.260 105 E C -0.419 176.274 176.600 0.155 0.000 1.122 105 E CA 0.722 57.189 56.400 0.112 0.000 0.755 105 E CB -0.873 28.878 29.700 0.085 0.000 1.345 105 E HN 0.550 nan 8.360 nan 0.000 0.421 106 L N 0.554 121.905 121.223 0.212 0.000 2.313 106 L HA 0.276 4.617 4.340 0.001 0.000 0.282 106 L C -0.003 177.092 176.870 0.375 0.000 1.092 106 L CA 0.270 55.270 54.840 0.266 0.000 0.831 106 L CB 0.385 42.598 42.059 0.256 0.000 1.159 106 L HN -0.012 nan 8.230 nan 0.000 0.442 107 M N 4.752 124.531 119.600 0.298 0.000 2.537 107 M HA 0.743 5.223 4.480 0.001 0.000 0.324 107 M C -0.343 176.050 176.300 0.156 0.000 1.187 107 M CA -0.624 54.763 55.300 0.145 0.000 0.993 107 M CB 1.423 34.005 32.600 -0.029 0.000 1.666 107 M HN 0.674 nan 8.290 nan 0.000 0.461 108 A N 2.205 124.933 122.820 -0.153 0.000 2.427 108 A HA 0.804 5.124 4.320 0.001 0.000 0.298 108 A C -2.017 175.456 177.584 -0.186 0.000 1.036 108 A CA -0.560 51.464 52.037 -0.021 0.000 0.701 108 A CB 1.202 20.025 19.000 -0.295 0.000 1.250 108 A HN 0.715 nan 8.150 nan 0.000 0.412 109 Y N -0.015 120.415 120.300 0.218 0.000 2.562 109 Y HA 0.708 5.259 4.550 0.001 0.000 0.343 109 Y C -0.701 175.156 175.900 -0.071 0.000 1.025 109 Y CA -1.299 56.824 58.100 0.038 0.000 1.082 109 Y CB 1.958 40.358 38.460 -0.099 0.000 1.264 109 Y HN 0.629 nan 8.280 nan 0.000 0.478 110 F N 1.581 121.331 119.950 -0.335 0.000 2.513 110 F HA 0.615 5.142 4.527 0.001 0.000 0.358 110 F C -0.668 174.912 175.800 -0.367 0.000 1.118 110 F CA -0.555 57.017 58.000 -0.714 0.000 1.037 110 F CB 0.827 39.158 39.000 -1.114 0.000 1.276 110 F HN 0.409 nan 8.300 nan 0.000 0.446 111 S N 3.719 118.910 115.700 -0.848 0.000 2.616 111 S HA 0.438 4.908 4.470 0.001 0.000 0.277 111 S C -1.006 173.094 174.600 -0.834 0.000 1.234 111 S CA -0.448 57.393 58.200 -0.599 0.000 1.028 111 S CB 1.273 64.236 63.200 -0.395 0.000 0.988 111 S HN 0.624 nan 8.310 nan 0.000 0.522 112 D N 1.222 121.361 120.400 -0.434 0.000 2.881 112 D HA 0.076 4.716 4.640 0.001 0.000 0.238 112 D C 0.502 176.636 176.300 -0.277 0.000 1.368 112 D CA -0.307 53.473 54.000 -0.367 0.000 0.871 112 D CB 0.027 40.729 40.800 -0.162 0.000 1.516 112 D HN 0.482 nan 8.370 nan 0.000 0.544 113 M N 1.555 120.882 119.600 -0.456 0.000 2.089 113 M HA -0.201 4.280 4.480 0.001 0.000 0.257 113 M C 1.205 177.256 176.300 -0.416 0.000 1.071 113 M CA 1.657 56.536 55.300 -0.702 0.000 1.096 113 M CB 0.244 32.208 32.600 -1.060 0.000 1.330 113 M HN 0.157 nan 8.290 nan 0.000 0.403 114 R N 0.172 120.454 120.500 -0.364 0.000 2.297 114 R HA 0.062 4.402 4.340 0.001 0.000 0.197 114 R C 0.045 175.929 176.300 -0.693 0.000 0.943 114 R CA 0.310 56.092 56.100 -0.531 0.000 1.038 114 R CB -0.237 29.704 30.300 -0.598 0.000 0.957 114 R HN 0.548 nan 8.270 nan 0.000 0.484 115 N N 0.178 118.656 118.700 -0.371 0.000 2.758 115 N HA -0.183 4.558 4.740 0.001 0.000 0.248 115 N C -0.293 175.124 175.510 -0.154 0.000 1.076 115 N CA 0.754 53.677 53.050 -0.210 0.000 0.696 115 N CB -1.392 36.972 38.487 -0.205 0.000 0.979 115 N HN 0.159 nan 8.380 nan 0.000 0.550 116 F N 0.059 120.062 119.950 0.088 0.000 2.746 116 F HA 0.259 4.787 4.527 0.001 0.000 0.297 116 F C 2.184 178.083 175.800 0.166 0.000 1.113 116 F CA 0.057 58.120 58.000 0.105 0.000 1.367 116 F CB -0.030 39.035 39.000 0.107 0.000 1.111 116 F HN 0.080 nan 8.300 nan 0.000 0.590 117 G N 0.316 109.358 108.800 0.402 0.000 2.569 117 G HA2 0.417 4.377 3.960 0.001 0.000 0.249 117 G HA3 0.417 4.377 3.960 0.001 0.000 0.249 117 G C -0.152 174.960 174.900 0.354 0.000 1.216 117 G CA 0.089 45.439 45.100 0.416 0.000 0.845 117 G HN 0.174 nan 8.290 nan 0.000 0.568 118 T N -1.946 112.749 114.554 0.235 0.000 2.906 118 T HA 0.746 5.097 4.350 0.001 0.000 0.295 118 T C -0.982 173.711 174.700 -0.012 0.000 1.075 118 T CA -0.814 61.474 62.100 0.313 0.000 1.005 118 T CB 1.775 70.808 68.868 0.275 0.000 1.136 118 T HN 0.274 nan 8.240 nan 0.000 0.498 119 F N 0.244 120.223 119.950 0.047 0.000 2.603 119 F HA 0.836 5.364 4.527 0.001 0.000 0.317 119 F C -0.032 175.569 175.800 -0.332 0.000 1.066 119 F CA -0.816 57.024 58.000 -0.267 0.000 0.941 119 F CB 2.622 41.337 39.000 -0.476 0.000 1.291 119 F HN 0.853 nan 8.300 nan 0.000 0.472 120 K N 2.013 122.224 120.400 -0.316 0.000 2.592 120 K HA 0.442 4.762 4.320 0.001 0.000 0.259 120 K C -2.347 173.891 176.600 -0.602 0.000 0.937 120 K CA -0.459 55.637 56.287 -0.318 0.000 0.874 120 K CB 1.101 33.514 32.500 -0.145 0.000 1.339 120 K HN 0.467 nan 8.250 nan 0.000 0.425 121 F N 1.686 121.560 119.950 -0.126 0.000 2.458 121 F HA 0.528 5.056 4.527 0.001 0.000 0.336 121 F C 0.422 176.234 175.800 0.020 0.000 1.114 121 F CA -0.629 57.336 58.000 -0.059 0.000 0.987 121 F CB 2.227 41.155 39.000 -0.121 0.000 1.130 121 F HN 0.373 nan 8.300 nan 0.000 0.458 122 S N 1.725 117.539 115.700 0.190 0.000 2.549 122 S HA 0.342 4.812 4.470 0.001 0.000 0.280 122 S C -0.291 174.255 174.600 -0.090 0.000 1.109 122 S CA -0.712 57.474 58.200 -0.024 0.000 0.905 122 S CB 1.455 64.435 63.200 -0.365 0.000 1.081 122 S HN 0.816 nan 8.310 nan 0.000 0.477 123 N N 1.577 119.967 118.700 -0.517 0.000 2.204 123 N HA 0.186 4.927 4.740 0.001 0.000 0.219 123 N C -0.513 174.821 175.510 -0.293 0.000 1.151 123 N CA -0.113 52.385 53.050 -0.921 0.000 0.867 123 N CB 0.329 37.972 38.487 -1.407 0.000 1.043 123 N HN 0.398 nan 8.380 nan 0.000 0.516 124 S N 0.101 115.758 115.700 -0.071 0.000 2.472 124 S HA 0.148 4.618 4.470 0.001 0.000 0.303 124 S C 0.661 175.280 174.600 0.032 0.000 1.099 124 S CA -0.601 57.595 58.200 -0.006 0.000 1.077 124 S CB 1.859 65.040 63.200 -0.033 0.000 1.031 124 S HN 0.353 nan 8.310 nan 0.000 0.487 125 E N 3.223 123.441 120.200 0.031 0.000 2.340 125 E HA 0.114 4.465 4.350 0.001 0.000 0.194 125 E C 1.206 177.739 176.600 -0.112 0.000 0.996 125 E CA 0.404 56.761 56.400 -0.071 0.000 0.869 125 E CB 0.083 29.821 29.700 0.063 0.000 0.835 125 E HN 0.657 nan 8.360 nan 0.000 0.493 126 K N 0.501 120.868 120.400 -0.056 0.000 2.296 126 K HA -0.077 4.243 4.320 0.001 0.000 0.200 126 K C 1.909 178.474 176.600 -0.058 0.000 1.048 126 K CA 0.846 57.097 56.287 -0.059 0.000 0.966 126 K CB 0.119 32.599 32.500 -0.034 0.000 0.754 126 K HN 0.126 nan 8.250 nan 0.000 0.466 127 E N 1.008 121.197 120.200 -0.018 0.000 2.216 127 E HA -0.081 4.269 4.350 0.001 0.000 0.192 127 E C 1.862 178.517 176.600 0.091 0.000 0.988 127 E CA 0.213 56.658 56.400 0.075 0.000 0.834 127 E CB 0.263 30.040 29.700 0.129 0.000 0.772 127 E HN 0.209 nan 8.360 nan 0.000 0.479 128 L N 0.896 122.072 121.223 -0.077 0.000 2.023 128 L HA -0.147 4.194 4.340 0.001 0.000 0.205 128 L C 2.189 178.785 176.870 -0.456 0.000 1.073 128 L CA 1.435 56.048 54.840 -0.378 0.000 0.745 128 L CB -0.262 41.402 42.059 -0.658 0.000 0.900 128 L HN 0.084 nan 8.230 nan 0.000 0.435 129 K N -0.546 119.658 120.400 -0.327 0.000 2.160 129 K HA -0.255 4.065 4.320 0.001 0.000 0.206 129 K C 2.148 178.599 176.600 -0.248 0.000 1.047 129 K CA 1.360 57.485 56.287 -0.270 0.000 0.930 129 K CB -0.209 32.186 32.500 -0.174 0.000 0.720 129 K HN 0.294 nan 8.250 nan 0.000 0.450 130 R N 1.505 121.881 120.500 -0.206 0.000 2.075 130 R HA -0.162 4.178 4.340 0.001 0.000 0.232 130 R C 2.083 178.229 176.300 -0.256 0.000 1.126 130 R CA 1.620 57.617 56.100 -0.171 0.000 0.963 130 R CB -0.002 30.243 30.300 -0.091 0.000 0.858 130 R HN -0.078 nan 8.270 nan 0.000 0.435 131 K N 0.661 120.824 120.400 -0.395 0.000 2.001 131 K HA -0.087 4.233 4.320 0.001 0.000 0.208 131 K C 1.948 178.164 176.600 -0.640 0.000 1.048 131 K CA 1.146 57.054 56.287 -0.631 0.000 0.932 131 K CB -0.448 31.333 32.500 -1.199 0.000 0.715 131 K HN 0.104 nan 8.250 nan 0.000 0.437 132 L N 1.791 122.640 121.223 -0.623 0.000 2.265 132 L HA -0.068 4.272 4.340 0.001 0.000 0.215 132 L C 1.843 178.526 176.870 -0.312 0.000 1.117 132 L CA 1.417 55.975 54.840 -0.470 0.000 0.782 132 L CB -0.824 40.976 42.059 -0.432 0.000 0.914 132 L HN 0.369 nan 8.230 nan 0.000 0.441 133 N N -0.294 118.238 118.700 -0.281 0.000 2.467 133 N HA -0.081 4.660 4.740 0.001 0.000 0.184 133 N C 1.202 176.600 175.510 -0.188 0.000 1.106 133 N CA 0.317 53.248 53.050 -0.199 0.000 0.892 133 N CB 0.352 38.742 38.487 -0.163 0.000 0.969 133 N HN 0.486 nan 8.380 nan 0.000 0.454 134 E N -0.236 119.824 120.200 -0.233 0.000 2.489 134 E HA 0.128 4.479 4.350 0.001 0.000 0.193 134 E C -0.140 176.343 176.600 -0.194 0.000 1.057 134 E CA 0.151 56.430 56.400 -0.202 0.000 0.866 134 E CB 0.529 30.092 29.700 -0.229 0.000 0.916 134 E HN 0.279 nan 8.360 nan 0.000 0.500 135 L N 0.148 121.246 121.223 -0.209 0.000 2.346 135 L HA 0.447 4.787 4.340 0.001 0.000 0.274 135 L C 0.714 177.479 176.870 -0.174 0.000 1.007 135 L CA -1.092 53.637 54.840 -0.185 0.000 0.818 135 L CB 1.676 43.623 42.059 -0.186 0.000 1.284 135 L HN -0.055 nan 8.230 nan 0.000 0.424 136 G N 1.568 110.253 108.800 -0.191 0.000 2.634 136 G HA2 0.373 4.334 3.960 0.001 0.000 0.255 136 G HA3 0.373 4.334 3.960 0.001 0.000 0.255 136 G C -2.492 172.257 174.900 -0.251 0.000 1.205 136 G CA -0.962 44.005 45.100 -0.223 0.000 0.884 136 G HN 0.372 nan 8.290 nan 0.000 0.549 137 P HA -0.019 nan 4.420 nan 0.000 0.266 137 P C -0.363 176.766 177.300 -0.286 0.000 1.193 137 P CA -0.076 62.892 63.100 -0.221 0.000 0.770 137 P CB 0.741 32.333 31.700 -0.181 0.000 0.836 138 D N 2.341 122.637 120.400 -0.172 0.000 2.363 138 D HA -0.006 4.634 4.640 0.001 0.000 0.263 138 D C 0.880 177.151 176.300 -0.049 0.000 1.258 138 D CA -0.027 53.884 54.000 -0.148 0.000 0.907 138 D CB -0.080 40.633 40.800 -0.146 0.000 1.107 138 D HN 0.303 nan 8.370 nan 0.000 0.495 139 F N 2.664 122.612 119.950 -0.003 0.000 2.449 139 F HA -0.175 4.353 4.527 0.001 0.000 0.299 139 F C 1.942 177.787 175.800 0.075 0.000 1.092 139 F CA 0.086 58.147 58.000 0.102 0.000 1.446 139 F CB 0.415 39.467 39.000 0.086 0.000 1.084 139 F HN 0.444 nan 8.300 nan 0.000 0.567 140 L N -0.326 120.891 121.223 -0.010 0.000 2.445 140 L HA 0.030 4.371 4.340 0.001 0.000 0.207 140 L C 1.630 178.018 176.870 -0.803 0.000 1.053 140 L CA 1.052 55.659 54.840 -0.387 0.000 0.841 140 L CB -0.230 41.560 42.059 -0.449 0.000 1.074 140 L HN -0.005 nan 8.230 nan 0.000 0.479 141 K N 0.041 120.020 120.400 -0.702 0.000 2.305 141 K HA 0.000 4.320 4.320 0.001 0.000 0.199 141 K C 0.669 177.169 176.600 -0.166 0.000 1.047 141 K CA 0.139 56.016 56.287 -0.685 0.000 0.976 141 K CB 0.077 32.240 32.500 -0.562 0.000 0.765 141 K HN 0.269 nan 8.250 nan 0.000 0.474 142 N N 1.735 120.409 118.700 -0.043 0.000 2.437 142 N HA -0.026 4.715 4.740 0.001 0.000 0.243 142 N C -0.528 175.214 175.510 0.386 0.000 1.041 142 N CA -0.130 53.000 53.050 0.133 0.000 0.940 142 N CB 0.728 39.274 38.487 0.099 0.000 1.133 142 N HN -0.048 nan 8.380 nan 0.000 0.506 143 D N 2.542 123.158 120.400 0.359 0.000 2.325 143 D HA -0.003 4.637 4.640 0.001 0.000 0.234 143 D C -0.827 175.753 176.300 0.466 0.000 1.122 143 D CA 0.227 54.544 54.000 0.528 0.000 0.850 143 D CB 0.020 41.045 40.800 0.375 0.000 0.921 143 D HN 0.707 nan 8.370 nan 0.000 0.513 144 D N -1.024 119.580 120.400 0.341 0.000 3.216 144 D HA 0.161 4.801 4.640 0.001 0.000 0.348 144 D C 0.051 176.321 176.300 -0.050 0.000 1.407 144 D CA -0.419 53.676 54.000 0.157 0.000 0.744 144 D CB -0.648 40.213 40.800 0.103 0.000 1.264 144 D HN 0.063 nan 8.370 nan 0.000 0.543 145 I N 0.088 120.548 120.570 -0.183 0.000 2.823 145 I HA 0.167 4.338 4.170 0.001 0.000 0.290 145 I C 0.239 176.036 176.117 -0.533 0.000 1.091 145 I CA -0.173 60.941 61.300 -0.311 0.000 1.365 145 I CB 0.810 38.665 38.000 -0.241 0.000 1.427 145 I HN 0.069 nan 8.210 nan 0.000 0.583 146 D N 4.975 125.172 120.400 -0.339 0.000 2.540 146 D HA 0.158 4.798 4.640 0.001 0.000 0.251 146 D C 0.948 177.096 176.300 -0.252 0.000 1.159 146 D CA -0.102 53.715 54.000 -0.305 0.000 0.974 146 D CB 0.448 41.147 40.800 -0.168 0.000 0.996 146 D HN 0.466 nan 8.370 nan 0.000 0.512 147 I N 1.545 121.894 120.570 -0.368 0.000 2.657 147 I HA -0.276 3.894 4.170 0.001 0.000 0.261 147 I C 1.613 177.693 176.117 -0.061 0.000 1.212 147 I CA 1.026 62.231 61.300 -0.158 0.000 1.453 147 I CB 0.182 38.099 38.000 -0.137 0.000 1.092 147 I HN 0.225 nan 8.210 nan 0.000 0.452 148 S N 2.060 117.708 115.700 -0.086 0.000 2.387 148 S HA -0.288 4.182 4.470 0.001 0.000 0.230 148 S C 1.832 176.442 174.600 0.017 0.000 1.035 148 S CA 1.600 59.783 58.200 -0.028 0.000 1.014 148 S CB -0.773 62.401 63.200 -0.043 0.000 0.836 148 S HN 0.722 nan 8.310 nan 0.000 0.466 149 K N 1.385 121.801 120.400 0.027 0.000 2.589 149 K HA 0.106 4.427 4.320 0.001 0.000 0.195 149 K C 1.555 178.278 176.600 0.205 0.000 1.040 149 K CA 1.041 57.387 56.287 0.099 0.000 0.950 149 K CB -0.718 31.849 32.500 0.113 0.000 0.781 149 K HN 0.444 nan 8.250 nan 0.000 0.486 150 I N 1.260 121.908 120.570 0.131 0.000 2.546 150 I HA -0.188 3.983 4.170 0.001 0.000 0.255 150 I C 1.987 178.213 176.117 0.183 0.000 1.163 150 I CA 1.006 62.390 61.300 0.141 0.000 1.457 150 I CB -0.131 37.910 38.000 0.068 0.000 1.092 150 I HN 0.242 nan 8.210 nan 0.000 0.434 151 K N 0.940 121.413 120.400 0.122 0.000 2.057 151 K HA -0.149 4.172 4.320 0.001 0.000 0.207 151 K C 1.921 178.569 176.600 0.079 0.000 1.049 151 K CA 1.040 57.377 56.287 0.083 0.000 0.931 151 K CB -0.057 32.470 32.500 0.044 0.000 0.714 151 K HN 0.117 nan 8.250 nan 0.000 0.440 152 K N 0.356 120.793 120.400 0.061 0.000 2.360 152 K HA -0.106 4.214 4.320 0.001 0.000 0.201 152 K C 0.203 176.698 176.600 -0.176 0.000 1.046 152 K CA 1.071 57.307 56.287 -0.086 0.000 0.940 152 K CB -0.277 32.103 32.500 -0.199 0.000 0.748 152 K HN 0.252 nan 8.250 nan 0.000 0.465 153 Y N 0.897 121.193 120.300 -0.007 0.000 2.328 153 Y HA 0.176 4.727 4.550 0.000 0.000 0.337 153 Y C 0.712 176.609 175.900 -0.004 0.000 1.008 153 Y CA -0.577 57.520 58.100 -0.006 0.000 1.129 153 Y CB 1.183 39.640 38.460 -0.004 0.000 1.185 153 Y HN -0.250 nan 8.280 nan 0.000 0.476 154 K N 4.403 124.870 120.400 0.112 0.000 3.173 154 K HA 0.109 4.429 4.320 0.001 0.000 0.255 154 K C -0.605 176.039 176.600 0.074 0.000 1.235 154 K CA -0.221 56.107 56.287 0.068 0.000 1.250 154 K CB -0.098 32.419 32.500 0.029 0.000 1.382 154 K HN 0.659 nan 8.250 nan 0.000 0.421 155 Q N -1.192 118.665 119.800 0.096 0.000 2.421 155 Q HA 0.444 4.784 4.340 0.001 0.000 0.280 155 Q C -3.025 172.994 176.000 0.032 0.000 1.085 155 Q CA -2.946 52.894 55.803 0.061 0.000 0.807 155 Q CB 1.256 30.037 28.738 0.072 0.000 1.405 155 Q HN -0.171 nan 8.270 nan 0.000 0.419 156 P HA -0.121 nan 4.420 nan 0.000 0.261 156 P C 0.388 177.662 177.300 -0.044 0.000 1.165 156 P CA 0.194 63.280 63.100 -0.023 0.000 0.759 156 P CB 0.304 31.985 31.700 -0.032 0.000 0.772 157 I N 5.317 125.853 120.570 -0.057 0.000 2.423 157 I HA -0.230 3.941 4.170 0.001 0.000 0.254 157 I C 1.617 177.690 176.117 -0.072 0.000 1.151 157 I CA 1.594 62.861 61.300 -0.055 0.000 1.421 157 I CB -0.266 37.702 38.000 -0.053 0.000 1.079 157 I HN 0.136 nan 8.210 nan 0.000 0.431 158 V N 1.083 120.933 119.914 -0.107 0.000 2.223 158 V HA -0.285 3.835 4.120 0.001 0.000 0.244 158 V C 2.758 178.811 176.094 -0.068 0.000 1.045 158 V CA 1.902 64.140 62.300 -0.104 0.000 1.000 158 V CB -1.837 29.896 31.823 -0.149 0.000 0.635 158 V HN 0.522 nan 8.190 nan 0.000 0.445 159 A N 0.070 122.851 122.820 -0.065 0.000 1.927 159 A HA -0.224 4.097 4.320 0.001 0.000 0.220 159 A C 2.225 179.773 177.584 -0.061 0.000 1.185 159 A CA 2.235 54.241 52.037 -0.052 0.000 0.639 159 A CB -0.776 18.200 19.000 -0.041 0.000 0.820 159 A HN 0.544 nan 8.150 nan 0.000 0.451 160 L N -1.109 120.068 121.223 -0.077 0.000 2.191 160 L HA -0.132 4.208 4.340 0.001 0.000 0.212 160 L C 2.294 179.137 176.870 -0.044 0.000 1.103 160 L CA 0.806 55.577 54.840 -0.114 0.000 0.769 160 L CB -0.366 41.614 42.059 -0.131 0.000 0.908 160 L HN 0.385 nan 8.230 nan 0.000 0.438 161 L N -1.761 119.457 121.223 -0.008 0.000 2.354 161 L HA -0.005 4.335 4.340 0.001 0.000 0.212 161 L C 2.411 179.315 176.870 0.056 0.000 1.091 161 L CA 0.073 54.946 54.840 0.056 0.000 0.828 161 L CB -0.152 41.908 42.059 0.002 0.000 0.973 161 L HN 0.239 nan 8.230 nan 0.000 0.461 162 M N -0.586 119.016 119.600 0.003 0.000 2.319 162 M HA -0.051 4.429 4.480 0.001 0.000 0.265 162 M C 0.794 177.090 176.300 -0.008 0.000 1.068 162 M CA 0.875 56.172 55.300 -0.005 0.000 1.118 162 M CB -0.895 31.693 32.600 -0.020 0.000 1.395 162 M HN 0.160 nan 8.290 nan 0.000 0.435 163 D N 1.245 121.631 120.400 -0.023 0.000 2.443 163 D HA -0.065 4.576 4.640 0.001 0.000 0.239 163 D C 0.454 176.728 176.300 -0.043 0.000 1.136 163 D CA 0.363 54.336 54.000 -0.045 0.000 0.879 163 D CB 1.129 41.880 40.800 -0.081 0.000 1.195 163 D HN 0.146 nan 8.370 nan 0.000 0.443 164 Q N 2.600 122.363 119.800 -0.062 0.000 2.319 164 Q HA -0.009 4.332 4.340 0.001 0.000 0.202 164 Q C 0.875 176.797 176.000 -0.129 0.000 0.896 164 Q CA 0.442 56.195 55.803 -0.084 0.000 0.942 164 Q CB 0.593 29.287 28.738 -0.073 0.000 1.083 164 Q HN 0.374 nan 8.270 nan 0.000 0.510 165 K N 0.477 120.803 120.400 -0.123 0.000 2.443 165 K HA 0.163 4.483 4.320 0.001 0.000 0.200 165 K C 1.544 178.062 176.600 -0.136 0.000 1.278 165 K CA 0.577 56.785 56.287 -0.133 0.000 0.925 165 K CB 0.450 32.887 32.500 -0.105 0.000 1.225 165 K HN -0.156 nan 8.250 nan 0.000 0.514 166 K N 0.141 120.456 120.400 -0.140 0.000 2.020 166 K HA -0.124 4.196 4.320 0.001 0.000 0.212 166 K C 1.367 177.857 176.600 -0.182 0.000 1.050 166 K CA 2.188 58.364 56.287 -0.185 0.000 0.929 166 K CB -0.134 32.153 32.500 -0.355 0.000 0.714 166 K HN 0.087 nan 8.250 nan 0.000 0.443 167 I N -2.027 118.438 120.570 -0.175 0.000 3.443 167 I HA 0.172 4.343 4.170 0.001 0.000 0.277 167 I C 0.794 176.716 176.117 -0.325 0.000 1.169 167 I CA 0.339 61.564 61.300 -0.125 0.000 1.419 167 I CB 1.097 39.136 38.000 0.066 0.000 1.331 167 I HN 0.173 nan 8.210 nan 0.000 0.458 168 G N -0.386 108.070 108.800 -0.573 0.000 2.576 168 G HA2 0.555 4.515 3.960 0.001 0.000 0.290 168 G HA3 0.555 4.515 3.960 0.001 0.000 0.290 168 G C -1.448 172.980 174.900 -0.787 0.000 1.442 168 G CA -0.113 44.285 45.100 -1.169 0.000 0.792 168 G HN 0.100 nan 8.290 nan 0.000 0.491 169 S N -1.356 113.993 115.700 -0.585 0.000 2.578 169 S HA 0.844 5.315 4.470 0.001 0.000 0.301 169 S C 0.871 175.431 174.600 -0.066 0.000 1.091 169 S CA 0.333 58.397 58.200 -0.227 0.000 1.032 169 S CB 1.937 65.035 63.200 -0.170 0.000 1.064 169 S HN 2.701 nan 8.310 nan 0.000 0.508 170 G N 0.047 108.855 108.800 0.013 0.000 2.352 170 G HA2 -0.155 3.806 3.960 0.001 0.000 0.204 170 G HA3 -0.155 3.806 3.960 0.001 0.000 0.204 170 G C -0.383 174.541 174.900 0.040 0.000 1.004 170 G CA -0.288 44.831 45.100 0.032 0.000 0.648 170 G HN 0.701 nan 8.290 nan 0.000 0.491 171 L N 2.062 123.360 121.223 0.125 0.000 2.397 171 L HA 0.683 5.024 4.340 0.001 0.000 0.271 171 L C 1.184 178.024 176.870 -0.051 0.000 1.148 171 L CA 1.039 55.888 54.840 0.015 0.000 0.825 171 L CB 1.037 43.133 42.059 0.061 0.000 1.117 171 L HN 0.485 nan 8.230 nan 0.000 0.456 172 G N 1.396 110.101 108.800 -0.159 0.000 3.222 172 G HA2 0.216 4.177 3.960 0.001 0.000 0.263 172 G HA3 0.216 4.177 3.960 0.001 0.000 0.263 172 G C 0.547 175.360 174.900 -0.145 0.000 1.312 172 G CA -0.326 44.695 45.100 -0.131 0.000 0.934 172 G HN 0.492 nan 8.290 nan 0.000 0.577 173 N N -1.088 117.569 118.700 -0.072 0.000 2.037 173 N HA -0.202 4.539 4.740 0.001 0.000 0.196 173 N C 2.089 177.567 175.510 -0.052 0.000 1.034 173 N CA 2.668 55.728 53.050 0.018 0.000 0.861 173 N CB -0.396 38.185 38.487 0.157 0.000 1.039 173 N HN 0.602 nan 8.380 nan 0.000 0.427 174 Y N -0.976 119.072 120.300 -0.419 0.000 2.365 174 Y HA 0.238 4.788 4.550 0.001 0.000 0.293 174 Y C 1.944 177.775 175.900 -0.115 0.000 1.119 174 Y CA 0.473 58.178 58.100 -0.659 0.000 1.203 174 Y CB -0.507 37.085 38.460 -1.447 0.000 1.026 174 Y HN -0.012 nan 8.280 nan 0.000 0.549 175 L N -0.012 120.810 121.223 -0.668 0.000 2.005 175 L HA -0.160 4.180 4.340 0.001 0.000 0.207 175 L C 2.541 179.379 176.870 -0.053 0.000 1.072 175 L CA 1.104 55.754 54.840 -0.316 0.000 0.744 175 L CB -0.616 41.187 42.059 -0.427 0.000 0.895 175 L HN 0.197 nan 8.230 nan 0.000 0.433 176 V N 0.187 120.054 119.914 -0.078 0.000 2.255 176 V HA -0.354 3.766 4.120 0.001 0.000 0.247 176 V C 2.764 178.896 176.094 0.063 0.000 1.051 176 V CA 1.990 64.283 62.300 -0.012 0.000 1.018 176 V CB -0.900 30.909 31.823 -0.023 0.000 0.641 176 V HN 0.514 nan 8.190 nan 0.000 0.445 177 A N -0.517 122.374 122.820 0.118 0.000 1.873 177 A HA -0.250 4.071 4.320 0.001 0.000 0.218 177 A C 2.189 179.917 177.584 0.240 0.000 1.193 177 A CA 1.965 54.132 52.037 0.216 0.000 0.629 177 A CB -0.534 18.674 19.000 0.347 0.000 0.826 177 A HN 0.551 nan 8.150 nan 0.000 0.447 178 E N -0.093 120.267 120.200 0.266 0.000 2.051 178 E HA -0.157 4.194 4.350 0.001 0.000 0.192 178 E C 2.049 178.777 176.600 0.214 0.000 0.991 178 E CA 1.185 57.763 56.400 0.297 0.000 0.799 178 E CB -0.489 29.492 29.700 0.468 0.000 0.748 178 E HN 0.737 nan 8.360 nan 0.000 0.449 179 I N 0.969 121.644 120.570 0.175 0.000 2.142 179 I HA -0.286 3.884 4.170 0.001 0.000 0.240 179 I C 2.500 178.653 176.117 0.061 0.000 1.078 179 I CA 0.990 62.367 61.300 0.129 0.000 1.343 179 I CB -0.338 37.720 38.000 0.096 0.000 1.046 179 I HN 0.054 nan 8.210 nan 0.000 0.405 180 L N -0.599 120.668 121.223 0.072 0.000 2.131 180 L HA -0.260 4.080 4.340 0.001 0.000 0.210 180 L C 2.673 179.570 176.870 0.044 0.000 1.092 180 L CA 1.366 56.233 54.840 0.045 0.000 0.759 180 L CB -0.784 41.295 42.059 0.034 0.000 0.903 180 L HN 0.291 nan 8.230 nan 0.000 0.435 181 Y N 0.864 121.152 120.300 -0.021 0.000 2.293 181 Y HA -0.156 4.394 4.550 0.001 0.000 0.291 181 Y C 2.716 178.492 175.900 -0.207 0.000 1.137 181 Y CA 1.281 59.355 58.100 -0.042 0.000 1.202 181 Y CB -0.049 38.414 38.460 0.004 0.000 0.990 181 Y HN -0.002 nan 8.280 nan 0.000 0.537 182 R N -0.165 120.071 120.500 -0.440 0.000 2.093 182 R HA 0.045 4.385 4.340 0.001 0.000 0.224 182 R C 2.302 178.048 176.300 -0.923 0.000 1.101 182 R CA 1.068 56.556 56.100 -1.019 0.000 0.979 182 R CB -0.963 28.340 30.300 -1.661 0.000 0.877 182 R HN 0.382 nan 8.270 nan 0.000 0.441 183 A N 1.135 123.669 122.820 -0.475 0.000 2.206 183 A HA -0.037 4.283 4.320 0.001 0.000 0.211 183 A C 0.513 178.031 177.584 -0.110 0.000 1.158 183 A CA 0.377 52.349 52.037 -0.108 0.000 0.761 183 A CB -0.132 18.921 19.000 0.088 0.000 0.801 183 A HN 0.319 nan 8.150 nan 0.000 0.473 184 K N -1.372 118.905 120.400 -0.205 0.000 3.117 184 K HA -0.159 4.161 4.320 0.001 0.000 0.269 184 K C -0.808 175.775 176.600 -0.028 0.000 1.098 184 K CA 0.892 57.090 56.287 -0.149 0.000 0.785 184 K CB -1.735 30.677 32.500 -0.148 0.000 1.242 184 K HN 0.605 nan 8.250 nan 0.000 0.491 185 I N 1.041 121.606 120.570 -0.009 0.000 2.354 185 I HA 0.098 4.268 4.170 0.001 0.000 0.292 185 I C 0.485 176.591 176.117 -0.019 0.000 0.989 185 I CA -1.013 60.289 61.300 0.003 0.000 1.188 185 I CB 1.201 39.199 38.000 -0.004 0.000 1.342 185 I HN 0.024 nan 8.210 nan 0.000 0.457 186 D N 9.750 130.132 120.400 -0.030 0.000 2.450 186 D HA 0.024 4.664 4.640 0.001 0.000 0.247 186 D C -1.335 174.712 176.300 -0.422 0.000 1.162 186 D CA -1.834 52.026 54.000 -0.234 0.000 0.879 186 D CB 1.245 41.988 40.800 -0.095 0.000 1.163 186 D HN 0.267 nan 8.370 nan 0.000 0.472 187 P HA -0.198 nan 4.420 nan 0.000 0.218 187 P C 0.839 177.811 177.300 -0.547 0.000 1.146 187 P CA 1.263 63.974 63.100 -0.649 0.000 0.813 187 P CB 0.029 31.213 31.700 -0.859 0.000 0.778 188 H N -1.029 117.792 119.070 -0.416 0.000 2.495 188 H HA 0.068 4.624 4.556 0.001 0.000 0.287 188 H C 1.175 176.420 175.328 -0.138 0.000 1.033 188 H CA 0.491 56.397 56.048 -0.236 0.000 1.307 188 H CB -0.200 29.436 29.762 -0.209 0.000 1.401 188 H HN 0.114 nan 8.280 nan 0.000 0.555 189 K N 1.834 122.212 120.400 -0.036 0.000 2.466 189 K HA -0.041 4.280 4.320 0.001 0.000 0.278 189 K C -0.277 176.318 176.600 -0.008 0.000 1.048 189 K CA -0.086 56.193 56.287 -0.012 0.000 1.088 189 K CB 0.152 32.639 32.500 -0.022 0.000 0.884 189 K HN 0.017 nan 8.250 nan 0.000 0.478 190 L N 2.584 123.814 121.223 0.012 0.000 2.439 190 L HA 0.092 4.432 4.340 0.001 0.000 0.269 190 L C 1.925 178.813 176.870 0.031 0.000 1.179 190 L CA 0.664 55.518 54.840 0.022 0.000 0.828 190 L CB 0.658 42.736 42.059 0.031 0.000 1.106 190 L HN 0.826 nan 8.230 nan 0.000 0.467 191 G N 0.459 109.287 108.800 0.046 0.000 2.462 191 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 191 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 191 G C 1.313 176.255 174.900 0.069 0.000 1.121 191 G CA 1.040 46.178 45.100 0.063 0.000 0.758 191 G HN 0.728 nan 8.290 nan 0.000 0.559 192 S N 0.066 115.805 115.700 0.064 0.000 2.561 192 S HA 0.058 4.528 4.470 0.001 0.000 0.225 192 S C 1.583 176.202 174.600 0.032 0.000 0.977 192 S CA 0.447 58.675 58.200 0.046 0.000 0.926 192 S CB 0.000 63.222 63.200 0.036 0.000 0.769 192 S HN 0.314 nan 8.310 nan 0.000 0.533 193 N N 0.479 119.198 118.700 0.031 0.000 2.205 193 N HA 0.291 5.031 4.740 0.001 0.000 0.201 193 N C -0.633 174.892 175.510 0.026 0.000 1.128 193 N CA -0.054 53.011 53.050 0.025 0.000 0.867 193 N CB 0.124 38.624 38.487 0.022 0.000 0.996 193 N HN 0.299 nan 8.380 nan 0.000 0.503 194 L N 1.486 122.727 121.223 0.031 0.000 2.417 194 L HA 0.144 4.485 4.340 0.001 0.000 0.268 194 L C 1.204 178.093 176.870 0.032 0.000 1.158 194 L CA 0.125 54.984 54.840 0.033 0.000 0.819 194 L CB 0.758 42.841 42.059 0.040 0.000 1.112 194 L HN 0.079 nan 8.230 nan 0.000 0.458 195 T N -2.262 112.312 114.554 0.032 0.000 2.934 195 T HA 0.268 4.618 4.350 0.001 0.000 0.283 195 T C 0.706 175.426 174.700 0.033 0.000 1.005 195 T CA -0.691 61.426 62.100 0.028 0.000 1.041 195 T CB 0.804 69.686 68.868 0.025 0.000 1.042 195 T HN 0.562 nan 8.240 nan 0.000 0.505 196 D N 0.313 120.730 120.400 0.027 0.000 2.239 196 D HA -0.142 4.498 4.640 0.001 0.000 0.202 196 D C 1.937 178.259 176.300 0.037 0.000 0.993 196 D CA 1.382 55.400 54.000 0.029 0.000 0.874 196 D CB -0.128 40.684 40.800 0.020 0.000 0.922 196 D HN 0.653 nan 8.370 nan 0.000 0.464 197 Q N 0.703 120.523 119.800 0.033 0.000 1.965 197 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 197 Q C 1.798 177.830 176.000 0.052 0.000 0.981 197 Q CA 1.553 57.377 55.803 0.035 0.000 0.834 197 Q CB -0.105 28.649 28.738 0.026 0.000 0.900 197 Q HN 0.324 nan 8.270 nan 0.000 0.426 198 E N -0.327 119.905 120.200 0.054 0.000 2.097 198 E HA -0.221 4.129 4.350 0.001 0.000 0.196 198 E C 1.935 178.592 176.600 0.094 0.000 1.000 198 E CA 1.181 57.624 56.400 0.071 0.000 0.804 198 E CB -0.221 29.513 29.700 0.056 0.000 0.740 198 E HN 0.284 nan 8.360 nan 0.000 0.454 199 I N 1.859 122.478 120.570 0.081 0.000 2.099 199 I HA -0.306 3.865 4.170 0.001 0.000 0.239 199 I C 2.420 178.622 176.117 0.143 0.000 1.066 199 I CA 1.882 63.240 61.300 0.096 0.000 1.324 199 I CB -0.534 37.506 38.000 0.065 0.000 1.037 199 I HN 0.179 nan 8.210 nan 0.000 0.401 200 E N -0.656 119.619 120.200 0.126 0.000 2.338 200 E HA -0.228 4.123 4.350 0.001 0.000 0.197 200 E C 1.751 178.450 176.600 0.165 0.000 1.007 200 E CA 1.310 57.812 56.400 0.171 0.000 0.849 200 E CB -0.554 29.214 29.700 0.114 0.000 0.774 200 E HN 0.508 nan 8.360 nan 0.000 0.506 201 N N 0.218 119.000 118.700 0.136 0.000 2.251 201 N HA -0.084 4.656 4.740 0.001 0.000 0.181 201 N C 1.592 177.249 175.510 0.244 0.000 1.019 201 N CA 0.427 53.561 53.050 0.141 0.000 0.862 201 N CB 0.003 38.578 38.487 0.147 0.000 0.992 201 N HN 0.168 nan 8.380 nan 0.000 0.429 202 L N 0.305 121.669 121.223 0.236 0.000 2.027 202 L HA -0.040 4.301 4.340 0.001 0.000 0.206 202 L C 1.889 178.894 176.870 0.225 0.000 1.074 202 L CA 1.523 56.506 54.840 0.239 0.000 0.745 202 L CB -1.081 41.078 42.059 0.167 0.000 0.898 202 L HN 0.440 nan 8.230 nan 0.000 0.433 203 W N -1.127 120.185 121.300 0.019 0.000 2.359 203 W HA -0.339 4.321 4.660 0.000 0.000 0.275 203 W C 2.195 178.668 176.519 -0.076 0.000 1.217 203 W CA 1.323 58.646 57.345 -0.036 0.000 1.196 203 W CB -0.146 29.306 29.460 -0.014 0.000 1.129 203 W HN 0.420 nan 8.180 nan 0.000 0.566 204 Y N -0.680 119.454 120.300 -0.277 0.000 2.176 204 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 204 Y C 2.045 177.607 175.900 -0.562 0.000 1.122 204 Y CA 2.181 59.944 58.100 -0.561 0.000 1.128 204 Y CB -1.305 36.791 38.460 -0.607 0.000 1.005 204 Y HN -0.129 nan 8.280 nan 0.000 0.509 205 W N 0.308 121.537 121.300 -0.119 0.000 2.425 205 W HA -0.087 4.574 4.660 0.001 0.000 0.277 205 W C 2.202 178.624 176.519 -0.160 0.000 1.231 205 W CA 0.893 58.146 57.345 -0.153 0.000 1.248 205 W CB -0.226 29.224 29.460 -0.016 0.000 1.117 205 W HN 0.067 nan 8.180 nan 0.000 0.568 206 I N 0.619 121.150 120.570 -0.064 0.000 2.142 206 I HA -0.332 3.838 4.170 0.001 0.000 0.240 206 I C 2.324 178.297 176.117 -0.240 0.000 1.078 206 I CA 1.487 62.684 61.300 -0.171 0.000 1.343 206 I CB -0.456 37.372 38.000 -0.288 0.000 1.046 206 I HN -0.070 nan 8.210 nan 0.000 0.405 207 K N -0.146 119.911 120.400 -0.571 0.000 2.032 207 K HA -0.252 4.068 4.320 0.001 0.000 0.209 207 K C 2.220 178.663 176.600 -0.261 0.000 1.048 207 K CA 1.879 57.765 56.287 -0.668 0.000 0.927 207 K CB -0.480 31.231 32.500 -1.314 0.000 0.712 207 K HN 0.251 nan 8.250 nan 0.000 0.441 208 Y N 2.262 122.255 120.300 -0.511 0.000 2.097 208 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 208 Y C 2.292 178.190 175.900 -0.003 0.000 1.152 208 Y CA 1.615 59.507 58.100 -0.348 0.000 1.136 208 Y CB 0.153 38.265 38.460 -0.580 0.000 0.975 208 Y HN 0.061 nan 8.280 nan 0.000 0.498 209 E N -0.648 119.762 120.200 0.350 0.000 2.106 209 E HA -0.149 4.201 4.350 0.001 0.000 0.192 209 E C 2.261 179.054 176.600 0.323 0.000 0.984 209 E CA 1.777 58.443 56.400 0.442 0.000 0.806 209 E CB -0.725 29.244 29.700 0.449 0.000 0.750 209 E HN 0.683 nan 8.360 nan 0.000 0.458 210 T N -0.595 114.058 114.554 0.164 0.000 2.867 210 T HA -0.086 4.264 4.350 0.001 0.000 0.268 210 T C 1.958 176.741 174.700 0.138 0.000 1.057 210 T CA 1.298 63.466 62.100 0.113 0.000 1.136 210 T CB 0.022 68.934 68.868 0.073 0.000 0.874 210 T HN 0.036 nan 8.240 nan 0.000 0.466 211 K N 0.283 120.761 120.400 0.129 0.000 2.062 211 K HA 0.063 4.383 4.320 0.001 0.000 0.205 211 K C 2.257 178.949 176.600 0.154 0.000 1.051 211 K CA 0.815 57.187 56.287 0.142 0.000 0.941 211 K CB -0.300 32.234 32.500 0.056 0.000 0.719 211 K HN 0.259 nan 8.250 nan 0.000 0.440 212 L N 1.137 122.422 121.223 0.102 0.000 2.046 212 L HA -0.084 4.257 4.340 0.001 0.000 0.208 212 L C 2.171 179.219 176.870 0.296 0.000 1.077 212 L CA 2.076 57.009 54.840 0.156 0.000 0.747 212 L CB -0.754 41.402 42.059 0.162 0.000 0.896 212 L HN 0.222 nan 8.230 nan 0.000 0.432 213 A N -1.235 121.785 122.820 0.333 0.000 1.883 213 A HA -0.309 4.011 4.320 0.001 0.000 0.217 213 A C 2.332 179.983 177.584 0.111 0.000 1.186 213 A CA 1.935 54.007 52.037 0.059 0.000 0.624 213 A CB -1.323 17.594 19.000 -0.138 0.000 0.822 213 A HN 0.642 nan 8.150 nan 0.000 0.444 214 Y N 1.190 121.517 120.300 0.045 0.000 2.224 214 Y HA -0.177 4.373 4.550 0.001 0.000 0.289 214 Y C 1.328 177.272 175.900 0.073 0.000 1.146 214 Y CA 1.929 60.066 58.100 0.062 0.000 1.182 214 Y CB -0.181 38.329 38.460 0.084 0.000 0.983 214 Y HN 0.341 nan 8.280 nan 0.000 0.524 215 D N -0.363 120.037 120.400 0.001 0.000 2.363 215 D HA -0.005 4.636 4.640 0.001 0.000 0.220 215 D C 0.497 176.766 176.300 -0.053 0.000 0.994 215 D CA 0.520 54.464 54.000 -0.093 0.000 0.890 215 D CB -0.080 40.724 40.800 0.008 0.000 0.906 215 D HN 0.129 nan 8.370 nan 0.000 0.530 216 S N 0.873 116.572 115.700 -0.001 0.000 2.565 216 S HA 0.003 4.473 4.470 0.001 0.000 0.276 216 S C 1.391 176.008 174.600 0.028 0.000 1.326 216 S CA -0.675 57.537 58.200 0.020 0.000 1.045 216 S CB 1.645 64.860 63.200 0.026 0.000 0.918 216 S HN 0.210 nan 8.310 nan 0.000 0.505 217 N N 2.264 121.018 118.700 0.089 0.000 2.061 217 N HA -0.171 4.569 4.740 0.001 0.000 0.193 217 N C 0.341 176.005 175.510 0.257 0.000 1.030 217 N CA 1.687 54.837 53.050 0.165 0.000 0.856 217 N CB -0.136 38.492 38.487 0.235 0.000 1.023 217 N HN 0.907 nan 8.380 nan 0.000 0.424 218 H N -3.522 115.563 119.070 0.024 0.000 2.960 218 H HA 0.289 4.846 4.556 0.001 0.000 0.323 218 H C 0.600 175.929 175.328 0.001 0.000 1.326 218 H CA -0.669 55.405 56.048 0.043 0.000 1.124 218 H CB 0.612 30.414 29.762 0.066 0.000 1.853 218 H HN -0.158 nan 8.280 nan 0.000 0.536 219 I N -1.049 119.446 120.570 -0.125 0.000 3.718 219 I HA 0.282 4.452 4.170 0.001 0.000 0.297 219 I C 1.605 177.594 176.117 -0.212 0.000 1.220 219 I CA 1.400 62.529 61.300 -0.285 0.000 1.381 219 I CB 0.121 37.984 38.000 -0.228 0.000 1.238 219 I HN 0.906 nan 8.210 nan 0.000 0.448 220 G N -1.040 107.770 108.800 0.016 0.000 4.308 220 G HA2 -0.021 3.940 3.960 0.001 0.000 0.198 220 G HA3 -0.021 3.940 3.960 0.001 0.000 0.198 220 G C -0.185 174.833 174.900 0.196 0.000 0.980 220 G CA -0.198 44.950 45.100 0.080 0.000 0.961 220 G HN -0.033 nan 8.290 nan 0.000 0.318 221 Y N -0.138 120.250 120.300 0.146 0.000 2.480 221 Y HA 0.668 5.218 4.550 0.001 0.000 0.323 221 Y C 1.675 177.679 175.900 0.174 0.000 1.267 221 Y CA -0.523 57.665 58.100 0.147 0.000 1.336 221 Y CB 1.210 39.754 38.460 0.140 0.000 1.361 221 Y HN 0.237 nan 8.280 nan 0.000 0.518 222 M N -0.295 119.508 119.600 0.340 0.000 2.990 222 M HA -0.253 4.227 4.480 0.001 0.000 0.206 222 M C 0.924 177.373 176.300 0.247 0.000 0.594 222 M CA 0.684 56.143 55.300 0.265 0.000 0.787 222 M CB -1.428 31.343 32.600 0.285 0.000 2.812 222 M HN 0.482 nan 8.290 nan 0.000 0.300 223 V N 0.711 120.787 119.914 0.270 0.000 2.867 223 V HA -0.205 3.916 4.120 0.001 0.000 0.260 223 V C 1.408 177.594 176.094 0.154 0.000 1.099 223 V CA 2.760 65.167 62.300 0.178 0.000 1.122 223 V CB -0.551 31.390 31.823 0.196 0.000 0.708 223 V HN 0.605 nan 8.190 nan 0.000 0.490 224 N N -0.546 118.266 118.700 0.187 0.000 2.512 224 N HA 0.080 4.821 4.740 0.001 0.000 0.183 224 N C 1.019 176.679 175.510 0.251 0.000 1.073 224 N CA 0.599 53.791 53.050 0.237 0.000 0.911 224 N CB 0.066 38.606 38.487 0.087 0.000 0.964 224 N HN 0.433 nan 8.380 nan 0.000 0.447 225 L N 0.386 121.722 121.223 0.189 0.000 3.122 225 L HA 0.124 4.464 4.340 0.001 0.000 0.274 225 L C 1.681 178.630 176.870 0.132 0.000 1.222 225 L CA -0.071 54.874 54.840 0.176 0.000 1.028 225 L CB 0.298 42.474 42.059 0.195 0.000 1.386 225 L HN 0.186 nan 8.230 nan 0.000 0.578 226 E N -0.303 119.951 120.200 0.089 0.000 2.268 226 E HA -0.211 4.140 4.350 0.001 0.000 0.195 226 E C 0.960 177.572 176.600 0.020 0.000 0.995 226 E CA 1.450 57.863 56.400 0.022 0.000 0.836 226 E CB -0.043 29.584 29.700 -0.122 0.000 0.763 226 E HN 0.572 nan 8.360 nan 0.000 0.491 227 N N 0.437 119.158 118.700 0.034 0.000 2.333 227 N HA -0.069 4.671 4.740 0.001 0.000 0.178 227 N C 1.389 176.937 175.510 0.062 0.000 1.018 227 N CA 0.982 54.049 53.050 0.028 0.000 0.882 227 N CB 0.158 38.652 38.487 0.011 0.000 0.984 227 N HN 0.119 nan 8.380 nan 0.000 0.434 228 E N 0.228 120.485 120.200 0.094 0.000 2.107 228 E HA -0.056 4.294 4.350 0.001 0.000 0.191 228 E C 1.845 178.522 176.600 0.129 0.000 0.982 228 E CA 0.551 57.044 56.400 0.154 0.000 0.809 228 E CB -0.233 29.583 29.700 0.194 0.000 0.756 228 E HN 0.121 nan 8.360 nan 0.000 0.459 229 S N 0.220 115.981 115.700 0.103 0.000 2.382 229 S HA -0.166 4.305 4.470 0.001 0.000 0.228 229 S C 1.946 176.569 174.600 0.039 0.000 1.027 229 S CA 1.597 59.840 58.200 0.072 0.000 0.991 229 S CB -0.314 62.937 63.200 0.084 0.000 0.823 229 S HN 0.366 nan 8.310 nan 0.000 0.469 230 S N -0.579 115.144 115.700 0.039 0.000 2.527 230 S HA 0.231 4.701 4.470 0.001 0.000 0.222 230 S C 1.394 176.004 174.600 0.018 0.000 0.985 230 S CA 0.152 58.365 58.200 0.022 0.000 0.921 230 S CB -0.198 63.013 63.200 0.019 0.000 0.772 230 S HN 0.490 nan 8.310 nan 0.000 0.529 231 K N 0.342 120.762 120.400 0.033 0.000 2.372 231 K HA 0.471 4.791 4.320 0.001 0.000 0.200 231 K C -0.159 176.446 176.600 0.009 0.000 1.022 231 K CA -0.112 56.191 56.287 0.027 0.000 1.125 231 K CB 0.416 32.949 32.500 0.054 0.000 0.855 231 K HN 0.454 nan 8.250 nan 0.000 0.524 232 I N -0.213 120.359 120.570 0.003 0.000 2.569 232 I HA 0.349 4.519 4.170 0.001 0.000 0.296 232 I C 0.465 176.558 176.117 -0.040 0.000 1.028 232 I CA -0.806 60.479 61.300 -0.024 0.000 1.082 232 I CB 1.426 39.419 38.000 -0.012 0.000 1.264 232 I HN 0.080 nan 8.210 nan 0.000 0.429 233 G N 5.069 113.840 108.800 -0.048 0.000 2.479 233 G HA2 0.338 4.298 3.960 0.001 0.000 0.275 233 G HA3 0.338 4.298 3.960 0.001 0.000 0.275 233 G C -0.747 174.110 174.900 -0.072 0.000 1.421 233 G CA -0.306 44.762 45.100 -0.052 0.000 1.059 233 G HN 0.650 nan 8.290 nan 0.000 0.535 234 R N -1.385 119.077 120.500 -0.063 0.000 2.584 234 R HA 0.335 4.675 4.340 0.001 0.000 0.276 234 R C -0.690 175.615 176.300 0.010 0.000 1.046 234 R CA -0.622 55.441 56.100 -0.061 0.000 0.906 234 R CB 1.660 31.865 30.300 -0.159 0.000 1.215 234 R HN 0.464 nan 8.270 nan 0.000 0.449 235 K N 1.657 122.092 120.400 0.059 0.000 2.326 235 K HA 0.095 4.415 4.320 0.001 0.000 0.275 235 K C 0.079 176.492 176.600 -0.311 0.000 1.018 235 K CA -0.339 55.797 56.287 -0.252 0.000 0.962 235 K CB 0.483 32.594 32.500 -0.648 0.000 0.953 235 K HN 0.314 nan 8.250 nan 0.000 0.475 236 N N 2.914 121.448 118.700 -0.276 0.000 3.103 236 N HA -0.005 4.735 4.740 0.001 0.000 0.305 236 N C -1.288 174.126 175.510 -0.160 0.000 1.232 236 N CA 0.042 53.006 53.050 -0.144 0.000 1.190 236 N CB -0.393 38.062 38.487 -0.054 0.000 1.461 236 N HN 0.317 nan 8.380 nan 0.000 0.538 237 Y N 0.511 120.774 120.300 -0.062 0.000 2.411 237 Y HA 0.086 4.636 4.550 0.000 0.000 0.333 237 Y C 1.014 176.838 175.900 -0.126 0.000 1.186 237 Y CA -0.023 57.953 58.100 -0.207 0.000 1.381 237 Y CB 0.063 38.266 38.460 -0.428 0.000 1.273 237 Y HN 0.425 nan 8.280 nan 0.000 0.546 238 H N 1.527 120.656 119.070 0.098 0.000 2.591 238 H HA -0.119 4.437 4.556 0.001 0.000 0.325 238 H C -1.923 173.359 175.328 -0.077 0.000 1.096 238 H CA -0.080 55.949 56.048 -0.031 0.000 1.108 238 H CB -0.509 29.177 29.762 -0.127 0.000 1.590 238 H HN 0.556 nan 8.280 nan 0.000 0.399 239 P HA -0.154 nan 4.420 nan 0.000 0.234 239 P C 0.260 177.532 177.300 -0.047 0.000 1.162 239 P CA 1.310 64.431 63.100 0.035 0.000 0.759 239 P CB 0.207 31.943 31.700 0.059 0.000 0.813 240 N N -1.212 117.375 118.700 -0.188 0.000 2.397 240 N HA 0.094 4.834 4.740 0.001 0.000 0.190 240 N C 0.037 175.145 175.510 -0.671 0.000 1.099 240 N CA -0.455 52.408 53.050 -0.312 0.000 0.876 240 N CB 0.164 38.595 38.487 -0.093 0.000 1.143 240 N HN -0.002 nan 8.380 nan 0.000 0.468 241 I N 2.163 122.418 120.570 -0.526 0.000 2.416 241 I HA 0.022 4.192 4.170 0.001 0.000 0.288 241 I C -0.294 175.482 176.117 -0.569 0.000 1.051 241 I CA -0.153 60.879 61.300 -0.448 0.000 1.375 241 I CB 0.342 38.091 38.000 -0.418 0.000 1.407 241 I HN 0.138 nan 8.210 nan 0.000 0.516 242 H N 6.189 125.226 119.070 -0.054 0.000 2.675 242 H HA 0.344 4.900 4.556 0.000 0.000 0.258 242 H C -2.250 173.005 175.328 -0.121 0.000 1.271 242 H CA -2.009 53.996 56.048 -0.071 0.000 1.462 242 H CB 0.347 30.104 29.762 -0.009 0.000 1.467 242 H HN 0.357 nan 8.280 nan 0.000 0.501 243 P HA -0.072 nan 4.420 nan 0.000 0.266 243 P C 1.140 178.423 177.300 -0.029 0.000 1.180 243 P CA 0.458 63.264 63.100 -0.491 0.000 0.765 243 P CB 1.182 32.522 31.700 -0.599 0.000 0.806 244 T N -0.017 114.628 114.554 0.152 0.000 2.939 244 T HA -0.027 4.323 4.350 0.001 0.000 0.254 244 T C 0.536 175.294 174.700 0.097 0.000 1.041 244 T CA 0.521 62.712 62.100 0.152 0.000 1.142 244 T CB -0.175 68.820 68.868 0.212 0.000 0.874 244 T HN 0.541 nan 8.240 nan 0.000 0.452 245 E N 2.377 122.639 120.200 0.104 0.000 2.383 245 E HA 0.066 4.416 4.350 0.001 0.000 0.264 245 E C 0.391 177.010 176.600 0.032 0.000 1.050 245 E CA -0.190 56.245 56.400 0.058 0.000 0.896 245 E CB 0.817 30.544 29.700 0.043 0.000 0.982 245 E HN 0.270 nan 8.360 nan 0.000 0.424 246 K N 0.334 120.748 120.400 0.025 0.000 2.365 246 K HA 0.126 4.446 4.320 0.001 0.000 0.197 246 K C 0.268 176.882 176.600 0.023 0.000 1.042 246 K CA 0.560 56.859 56.287 0.021 0.000 0.987 246 K CB 0.236 32.748 32.500 0.019 0.000 0.779 246 K HN 0.404 nan 8.250 nan 0.000 0.484 247 E N -0.389 119.823 120.200 0.019 0.000 2.367 247 E HA 0.405 4.756 4.350 0.001 0.000 0.273 247 E C -1.723 174.890 176.600 0.021 0.000 0.903 247 E CA -1.003 55.410 56.400 0.021 0.000 0.764 247 E CB 1.049 30.749 29.700 -0.000 0.000 1.252 247 E HN 0.066 nan 8.360 nan 0.000 0.446 248 F N 2.718 122.593 119.950 -0.125 0.000 2.445 248 F HA 0.326 4.853 4.527 0.001 0.000 0.359 248 F C -0.421 175.201 175.800 -0.297 0.000 1.101 248 F CA 0.164 58.071 58.000 -0.155 0.000 1.177 248 F CB 0.575 39.478 39.000 -0.161 0.000 1.110 248 F HN 0.225 nan 8.300 nan 0.000 0.522 249 D N 6.422 126.559 120.400 -0.439 0.000 2.375 249 D HA 0.168 4.808 4.640 0.001 0.000 0.247 249 D C -0.816 175.288 176.300 -0.326 0.000 1.061 249 D CA -0.239 53.560 54.000 -0.334 0.000 0.834 249 D CB 1.457 42.148 40.800 -0.181 0.000 1.247 249 D HN 0.202 nan 8.370 nan 0.000 0.489 250 F N 2.287 122.238 119.950 0.003 0.000 2.502 250 F HA 0.096 4.623 4.527 0.000 0.000 0.371 250 F C 1.700 177.464 175.800 -0.060 0.000 1.083 250 F CA -0.278 57.750 58.000 0.047 0.000 1.174 250 F CB 0.382 39.455 39.000 0.121 0.000 1.096 250 F HN 0.258 nan 8.300 nan 0.000 0.545 251 L N 2.240 123.513 121.223 0.082 0.000 2.202 251 L HA -0.005 4.335 4.340 0.001 0.000 0.205 251 L C 1.540 178.271 176.870 -0.232 0.000 1.083 251 L CA 0.588 55.369 54.840 -0.099 0.000 0.790 251 L CB -0.224 41.751 42.059 -0.141 0.000 0.942 251 L HN 0.467 nan 8.230 nan 0.000 0.452 252 V N -2.566 117.229 119.914 -0.198 0.000 3.371 252 V HA 0.032 4.152 4.120 0.001 0.000 0.246 252 V C 0.350 176.362 176.094 -0.137 0.000 1.303 252 V CA -0.379 61.788 62.300 -0.223 0.000 1.156 252 V CB 0.209 31.856 31.823 -0.293 0.000 0.929 252 V HN 0.178 nan 8.190 nan 0.000 0.459 253 Y N 2.976 123.141 120.300 -0.225 0.000 2.729 253 Y HA 0.120 4.670 4.550 0.001 0.000 0.331 253 Y C 1.280 176.645 175.900 -0.890 0.000 1.208 253 Y CA 0.107 57.867 58.100 -0.567 0.000 1.521 253 Y CB -0.347 37.770 38.460 -0.572 0.000 1.233 253 Y HN 0.252 nan 8.280 nan 0.000 0.539 254 R N 1.921 121.085 120.500 -2.227 0.000 3.758 254 R HA -0.221 4.119 4.340 0.001 0.000 0.299 254 R C -0.843 175.070 176.300 -0.645 0.000 1.182 254 R CA 0.914 56.112 56.100 -1.503 0.000 0.809 254 R CB -1.034 28.545 30.300 -1.201 0.000 1.249 254 R HN 0.434 nan 8.270 nan 0.000 0.497 255 K N 1.180 121.295 120.400 -0.475 0.000 2.339 255 K HA 0.108 4.428 4.320 0.001 0.000 0.264 255 K C 0.999 177.539 176.600 -0.101 0.000 0.986 255 K CA -0.396 55.767 56.287 -0.207 0.000 0.866 255 K CB 1.607 34.009 32.500 -0.163 0.000 1.103 255 K HN 0.170 nan 8.250 nan 0.000 0.441 256 K N 1.338 121.698 120.400 -0.067 0.000 2.074 256 K HA -0.161 4.160 4.320 0.001 0.000 0.209 256 K C -0.031 176.544 176.600 -0.042 0.000 1.048 256 K CA 1.342 57.609 56.287 -0.034 0.000 0.926 256 K CB 0.038 32.518 32.500 -0.033 0.000 0.713 256 K HN 0.278 nan 8.250 nan 0.000 0.444 257 K N 1.450 121.817 120.400 -0.054 0.000 2.375 257 K HA 0.126 4.446 4.320 0.001 0.000 0.249 257 K C -1.072 175.481 176.600 -0.077 0.000 0.942 257 K CA -0.944 55.310 56.287 -0.055 0.000 0.806 257 K CB 1.742 34.218 32.500 -0.039 0.000 1.227 257 K HN 0.187 nan 8.250 nan 0.000 0.430 258 D N 1.717 122.066 120.400 -0.085 0.000 2.414 258 D HA 0.083 4.724 4.640 0.001 0.000 0.259 258 D C -1.715 174.549 176.300 -0.061 0.000 1.269 258 D CA -1.381 52.536 54.000 -0.139 0.000 1.028 258 D CB -0.010 40.711 40.800 -0.133 0.000 1.093 258 D HN 0.089 nan 8.370 nan 0.000 0.545 259 P HA -0.139 nan 4.420 nan 0.000 0.213 259 P C 0.628 177.936 177.300 0.014 0.000 1.176 259 P CA 1.653 64.753 63.100 0.001 0.000 0.919 259 P CB -0.134 31.588 31.700 0.036 0.000 0.791 260 N N -1.312 117.411 118.700 0.039 0.000 2.627 260 N HA -0.007 4.733 4.740 0.001 0.000 0.196 260 N C 1.152 176.671 175.510 0.015 0.000 1.268 260 N CA 0.644 53.711 53.050 0.029 0.000 0.904 260 N CB -0.236 38.275 38.487 0.039 0.000 1.016 260 N HN 0.237 nan 8.380 nan 0.000 0.448 261 G N 0.794 109.598 108.800 0.005 0.000 2.284 261 G HA2 -0.278 3.682 3.960 0.001 0.000 0.230 261 G HA3 -0.278 3.682 3.960 0.001 0.000 0.230 261 G C 0.034 174.928 174.900 -0.010 0.000 1.021 261 G CA -0.365 44.732 45.100 -0.005 0.000 0.619 261 G HN 0.367 nan 8.290 nan 0.000 0.510 262 N N 1.463 120.164 118.700 0.002 0.000 2.294 262 N HA 0.305 5.045 4.740 0.001 0.000 0.248 262 N C 0.369 175.861 175.510 -0.029 0.000 1.242 262 N CA 0.798 53.845 53.050 -0.005 0.000 0.848 262 N CB 0.445 38.947 38.487 0.026 0.000 1.084 262 N HN 0.670 nan 8.380 nan 0.000 0.457 263 K N 1.073 121.442 120.400 -0.051 0.000 2.355 263 K HA 0.195 4.515 4.320 0.001 0.000 0.270 263 K C -1.054 175.484 176.600 -0.105 0.000 1.003 263 K CA -0.255 55.988 56.287 -0.073 0.000 0.957 263 K CB 0.474 32.924 32.500 -0.083 0.000 0.939 263 K HN 0.241 nan 8.250 nan 0.000 0.482 264 V N 6.491 126.349 119.914 -0.093 0.000 2.378 264 V HA 0.251 4.371 4.120 0.001 0.000 0.288 264 V C 0.106 176.140 176.094 -0.099 0.000 1.016 264 V CA -0.835 61.409 62.300 -0.094 0.000 0.840 264 V CB 1.176 32.985 31.823 -0.024 0.000 0.994 264 V HN 0.737 nan 8.190 nan 0.000 0.431 265 I N 4.399 124.826 120.570 -0.239 0.000 2.474 265 I HA 0.509 4.679 4.170 0.001 0.000 0.287 265 I C 0.968 177.013 176.117 -0.121 0.000 1.048 265 I CA -0.226 60.946 61.300 -0.213 0.000 1.383 265 I CB 1.417 39.198 38.000 -0.366 0.000 1.412 265 I HN 0.706 nan 8.210 nan 0.000 0.531 266 A N 6.067 128.810 122.820 -0.129 0.000 3.105 266 A HA 0.126 4.447 4.320 0.001 0.000 0.272 266 A C 0.269 177.740 177.584 -0.189 0.000 1.466 266 A CA -0.478 51.371 52.037 -0.313 0.000 1.101 266 A CB -0.811 18.046 19.000 -0.239 0.000 1.065 266 A HN 0.860 nan 8.150 nan 0.000 0.643 267 D N 0.924 121.315 120.400 -0.014 0.000 2.370 267 D HA -0.005 4.636 4.640 0.001 0.000 0.235 267 D C 0.261 176.567 176.300 0.010 0.000 1.228 267 D CA 0.762 54.835 54.000 0.122 0.000 0.884 267 D CB 0.429 41.499 40.800 0.451 0.000 1.201 267 D HN 0.372 nan 8.370 nan 0.000 0.456 268 K N 2.723 123.147 120.400 0.041 0.000 2.895 268 K HA 0.203 4.523 4.320 0.001 0.000 0.191 268 K C -0.892 175.722 176.600 0.023 0.000 1.117 268 K CA -0.532 55.756 56.287 0.002 0.000 0.988 268 K CB -0.001 32.493 32.500 -0.009 0.000 1.181 268 K HN 0.357 nan 8.250 nan 0.000 0.598 269 I N 1.438 122.013 120.570 0.009 0.000 2.377 269 I HA 0.385 4.555 4.170 0.001 0.000 0.293 269 I C 0.718 176.826 176.117 -0.016 0.000 0.987 269 I CA -0.750 60.558 61.300 0.013 0.000 1.185 269 I CB 0.607 38.619 38.000 0.021 0.000 1.341 269 I HN 0.496 nan 8.210 nan 0.000 0.455 278 T N 1.239 115.776 114.554 -0.029 0.000 2.832 278 T HA 0.359 4.709 4.350 0.001 0.000 0.296 278 T C -0.498 174.113 174.700 -0.149 0.000 0.968 278 T CA 0.003 62.016 62.100 -0.144 0.000 1.107 278 T CB 0.804 69.488 68.868 -0.307 0.000 0.916 278 T HN 0.387 nan 8.240 nan 0.000 0.517 279 T N 5.595 120.075 114.554 -0.124 0.000 2.799 279 T HA 0.393 4.743 4.350 0.001 0.000 0.286 279 T C -0.926 173.773 174.700 -0.002 0.000 0.973 279 T CA -0.183 61.917 62.100 0.000 0.000 1.035 279 T CB 0.198 69.048 68.868 -0.030 0.000 0.932 279 T HN 0.599 nan 8.240 nan 0.000 0.469 280 Y N 3.943 124.370 120.300 0.212 0.000 2.328 280 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 280 Y C 0.116 176.214 175.900 0.331 0.000 1.008 280 Y CA -0.693 57.534 58.100 0.213 0.000 1.129 280 Y CB 0.988 39.506 38.460 0.097 0.000 1.185 280 Y HN 0.644 nan 8.280 nan 0.000 0.476 281 W N 1.065 122.444 121.300 0.131 0.000 3.074 281 W HA 0.813 5.474 4.660 0.000 0.000 0.332 281 W C -1.979 174.608 176.519 0.114 0.000 1.253 281 W CA -2.283 55.136 57.345 0.123 0.000 1.180 281 W CB 1.408 30.919 29.460 0.084 0.000 1.445 281 W HN 0.587 nan 8.180 nan 0.000 0.573 282 A N 3.254 126.199 122.820 0.207 0.000 2.394 282 A HA 0.584 4.905 4.320 0.001 0.000 0.333 282 A C -1.773 175.801 177.584 -0.016 0.000 1.397 282 A CA -1.515 50.527 52.037 0.008 0.000 0.884 282 A CB 0.804 19.923 19.000 0.197 0.000 1.147 282 A HN 0.297 nan 8.150 nan 0.000 0.505 283 P HA -0.256 nan 4.420 nan 0.000 0.217 283 P C 1.726 179.021 177.300 -0.009 0.000 1.148 283 P CA 2.149 65.093 63.100 -0.260 0.000 0.834 283 P CB 0.311 31.721 31.700 -0.484 0.000 0.783 284 A N -1.733 121.068 122.820 -0.032 0.000 1.972 284 A HA -0.161 4.160 4.320 0.001 0.000 0.219 284 A C 1.894 179.502 177.584 0.040 0.000 1.169 284 A CA 1.713 53.755 52.037 0.008 0.000 0.635 284 A CB -1.144 17.856 19.000 0.001 0.000 0.810 284 A HN 0.160 nan 8.150 nan 0.000 0.446 285 I N -1.698 118.916 120.570 0.074 0.000 4.032 285 I HA 0.081 4.251 4.170 0.001 0.000 0.313 285 I C 0.543 176.680 176.117 0.033 0.000 1.272 285 I CA 0.279 61.593 61.300 0.024 0.000 1.307 285 I CB 0.135 38.105 38.000 -0.050 0.000 1.155 285 I HN 0.192 nan 8.210 nan 0.000 0.431 286 Q N 2.366 122.262 119.800 0.160 0.000 2.322 286 Q HA 0.314 4.655 4.340 0.001 0.000 0.256 286 Q C -0.604 175.540 176.000 0.239 0.000 0.960 286 Q CA -0.300 55.627 55.803 0.206 0.000 0.934 286 Q CB 1.070 30.037 28.738 0.380 0.000 1.200 286 Q HN -0.050 nan 8.270 nan 0.000 0.435 287 K N 2.225 122.703 120.400 0.130 0.000 2.208 287 K HA 0.296 4.616 4.320 0.001 0.000 0.247 287 K C 0.193 176.843 176.600 0.083 0.000 0.953 287 K CA -0.655 55.702 56.287 0.117 0.000 0.837 287 K CB 1.484 34.027 32.500 0.071 0.000 1.131 287 K HN 0.386 nan 8.250 nan 0.000 0.431 288 L N 0.424 121.697 121.223 0.084 0.000 2.375 288 L HA 0.045 4.386 4.340 0.001 0.000 0.215 288 L C 0.622 177.518 176.870 0.042 0.000 1.108 288 L CA 0.592 55.465 54.840 0.055 0.000 0.830 288 L CB -0.819 41.276 42.059 0.060 0.000 0.959 288 L HN 0.773 nan 8.230 nan 0.000 0.457 289 E N 0.000 120.227 120.200 0.045 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.420 56.400 0.033 0.000 0.976 289 E CB 0.000 29.717 29.700 0.029 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440