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 1wy0_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKYEELFARI KEKAKLIDEK IFELIPEKDP RVLYEAARHY PLAGGKRVRP DATA SEQUENCE FVVLTSTEAV GGDPLRAIYP AVAIELIHNY SLVHDDIMDM DETRRGKPTV DATA SEQUENCE HRIWGVNMAI LAGDLLFSKA FEAVARAEIP PEKKARVLEV IVKASNELCE DATA SEQUENCE GQARDLEFEK KSTVTIEEYM EMISGKTGAL FEASAKVGGI IGTDNEEYIK DATA SEQUENCE ALSSWGRNVG IAFQIWDDVL DLIADEKKLG KPVGSDIRKG KKTLIVAHFF DATA SEQUENCE ENADEKDKQR FLKIFGKXXX XXXXXXXXXX DIKSDVMEAI DLLKKYGSID DATA SEQUENCE YAAEIAKDMI KKANEALRIL PKSKARMDLE LLAKFIVERE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.097 0.000 1.382 2 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 2 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 3 K N 1.401 121.696 120.400 -0.175 0.000 2.152 3 K HA -0.053 4.264 4.320 -0.005 0.000 0.206 3 K C 1.887 178.433 176.600 -0.089 0.000 1.048 3 K CA 1.615 57.821 56.287 -0.136 0.000 0.933 3 K CB -0.624 31.778 32.500 -0.164 0.000 0.721 3 K HN 0.249 nan 8.250 nan 0.000 0.447 4 Y N 1.433 121.579 120.300 -0.257 0.000 2.207 4 Y HA -0.221 4.326 4.550 -0.005 0.000 0.287 4 Y C 2.019 177.551 175.900 -0.614 0.000 1.156 4 Y CA 0.367 58.121 58.100 -0.577 0.000 1.182 4 Y CB -0.025 38.147 38.460 -0.481 0.000 0.979 4 Y HN 0.118 nan 8.280 nan 0.000 0.521 5 E N 0.412 120.581 120.200 -0.053 0.000 2.110 5 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 5 E C 1.831 178.431 176.600 -0.001 0.000 0.988 5 E CA 1.159 57.583 56.400 0.040 0.000 0.804 5 E CB -0.200 29.533 29.700 0.055 0.000 0.745 5 E HN 0.508 nan 8.360 nan 0.000 0.458 6 E N -0.401 119.770 120.200 -0.048 0.000 2.112 6 E HA -0.107 4.240 4.350 -0.005 0.000 0.190 6 E C 1.901 178.460 176.600 -0.067 0.000 0.979 6 E CA 0.331 56.709 56.400 -0.037 0.000 0.814 6 E CB -0.018 29.663 29.700 -0.032 0.000 0.762 6 E HN 0.140 nan 8.360 nan 0.000 0.460 7 L N 0.216 121.343 121.223 -0.159 0.000 2.017 7 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 7 L C 1.718 178.446 176.870 -0.238 0.000 1.073 7 L CA 1.755 56.463 54.840 -0.220 0.000 0.745 7 L CB -0.642 41.198 42.059 -0.364 0.000 0.894 7 L HN 0.127 nan 8.230 nan 0.000 0.432 8 F N 0.163 119.988 119.950 -0.208 0.000 2.365 8 F HA 0.015 4.540 4.527 -0.005 0.000 0.300 8 F C 2.484 178.179 175.800 -0.175 0.000 1.090 8 F CA 0.571 58.422 58.000 -0.249 0.000 1.408 8 F CB -1.569 37.301 39.000 -0.217 0.000 1.060 8 F HN 0.240 nan 8.300 nan 0.000 0.534 9 A N 0.008 122.859 122.820 0.051 0.000 1.929 9 A HA -0.100 4.217 4.320 -0.005 0.000 0.216 9 A C 2.475 180.064 177.584 0.008 0.000 1.176 9 A CA 0.893 52.946 52.037 0.027 0.000 0.628 9 A CB -0.340 18.673 19.000 0.021 0.000 0.816 9 A HN 0.183 nan 8.150 nan 0.000 0.444 10 R N -0.464 120.034 120.500 -0.004 0.000 2.057 10 R HA 0.010 4.347 4.340 -0.005 0.000 0.229 10 R C 2.068 178.376 176.300 0.013 0.000 1.136 10 R CA 1.415 57.546 56.100 0.051 0.000 0.952 10 R CB -0.617 29.758 30.300 0.124 0.000 0.848 10 R HN 0.554 nan 8.270 nan 0.000 0.430 11 I N 1.243 121.635 120.570 -0.297 0.000 2.118 11 I HA -0.353 3.814 4.170 -0.005 0.000 0.241 11 I C 2.685 178.700 176.117 -0.170 0.000 1.070 11 I CA 1.537 62.466 61.300 -0.618 0.000 1.327 11 I CB -0.332 37.234 38.000 -0.724 0.000 1.034 11 I HN 0.174 nan 8.210 nan 0.000 0.405 12 K N 0.775 121.118 120.400 -0.096 0.000 2.211 12 K HA -0.228 4.089 4.320 -0.005 0.000 0.203 12 K C 2.061 178.662 176.600 0.003 0.000 1.050 12 K CA 1.328 57.592 56.287 -0.038 0.000 0.945 12 K CB -0.006 32.479 32.500 -0.026 0.000 0.732 12 K HN 0.327 nan 8.250 nan 0.000 0.451 13 E N 0.466 120.678 120.200 0.021 0.000 2.047 13 E HA -0.167 4.180 4.350 -0.005 0.000 0.191 13 E C 1.598 178.233 176.600 0.058 0.000 0.987 13 E CA 0.988 57.413 56.400 0.041 0.000 0.799 13 E CB 0.252 29.983 29.700 0.053 0.000 0.752 13 E HN 0.145 nan 8.360 nan 0.000 0.449 14 K N 0.221 120.683 120.400 0.103 0.000 2.097 14 K HA -0.061 4.256 4.320 -0.005 0.000 0.205 14 K C 2.093 178.737 176.600 0.074 0.000 1.050 14 K CA 0.849 57.206 56.287 0.117 0.000 0.938 14 K CB -0.320 32.329 32.500 0.249 0.000 0.718 14 K HN 0.133 nan 8.250 nan 0.000 0.442 15 A N 2.272 125.129 122.820 0.062 0.000 1.958 15 A HA -0.250 4.067 4.320 -0.005 0.000 0.221 15 A C 2.126 179.729 177.584 0.030 0.000 1.178 15 A CA 1.853 53.911 52.037 0.035 0.000 0.642 15 A CB -0.417 18.592 19.000 0.015 0.000 0.816 15 A HN 0.294 nan 8.150 nan 0.000 0.453 16 K N -0.562 119.857 120.400 0.032 0.000 2.020 16 K HA -0.155 4.162 4.320 -0.005 0.000 0.212 16 K C 1.889 178.502 176.600 0.022 0.000 1.050 16 K CA 1.765 58.072 56.287 0.033 0.000 0.929 16 K CB -0.503 32.014 32.500 0.028 0.000 0.714 16 K HN 0.553 nan 8.250 nan 0.000 0.443 17 L N 0.836 122.064 121.223 0.008 0.000 2.017 17 L HA -0.210 4.126 4.340 -0.005 0.000 0.208 17 L C 2.376 179.216 176.870 -0.051 0.000 1.073 17 L CA 0.822 55.651 54.840 -0.018 0.000 0.745 17 L CB -0.593 41.453 42.059 -0.021 0.000 0.894 17 L HN 0.153 nan 8.230 nan 0.000 0.432 18 I N 0.057 120.600 120.570 -0.045 0.000 2.226 18 I HA -0.264 3.903 4.170 -0.005 0.000 0.245 18 I C 2.197 178.264 176.117 -0.083 0.000 1.100 18 I CA 1.563 62.815 61.300 -0.080 0.000 1.374 18 I CB -1.137 36.834 38.000 -0.050 0.000 1.057 18 I HN 0.311 nan 8.210 nan 0.000 0.413 19 D N 0.773 121.162 120.400 -0.019 0.000 2.144 19 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 19 D C 2.133 178.489 176.300 0.093 0.000 0.984 19 D CA 0.962 54.982 54.000 0.033 0.000 0.834 19 D CB -0.011 40.885 40.800 0.158 0.000 0.955 19 D HN 0.456 nan 8.370 nan 0.000 0.465 20 E N 0.461 120.700 120.200 0.065 0.000 2.051 20 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 20 E C 2.028 178.641 176.600 0.021 0.000 0.991 20 E CA 0.751 57.197 56.400 0.077 0.000 0.799 20 E CB 0.162 29.882 29.700 0.033 0.000 0.748 20 E HN 0.058 nan 8.360 nan 0.000 0.449 21 K N 0.736 121.081 120.400 -0.093 0.000 2.057 21 K HA -0.099 4.218 4.320 -0.005 0.000 0.207 21 K C 2.123 178.641 176.600 -0.136 0.000 1.049 21 K CA 0.847 57.020 56.287 -0.190 0.000 0.931 21 K CB -0.434 31.785 32.500 -0.468 0.000 0.714 21 K HN 0.220 nan 8.250 nan 0.000 0.440 22 I N 0.004 120.459 120.570 -0.192 0.000 2.127 22 I HA -0.266 3.900 4.170 -0.005 0.000 0.241 22 I C 1.717 177.665 176.117 -0.283 0.000 1.075 22 I CA 1.332 62.454 61.300 -0.297 0.000 1.334 22 I CB -0.252 37.433 38.000 -0.525 0.000 1.040 22 I HN -0.032 nan 8.210 nan 0.000 0.405 23 F N 1.038 121.003 119.950 0.025 0.000 2.802 23 F HA -0.084 4.440 4.527 -0.006 0.000 0.300 23 F C 2.265 178.089 175.800 0.040 0.000 1.168 23 F CA 0.679 58.703 58.000 0.040 0.000 1.433 23 F CB -0.595 38.423 39.000 0.031 0.000 1.115 23 F HN 0.279 nan 8.300 nan 0.000 0.582 24 E N -0.479 119.813 120.200 0.152 0.000 2.340 24 E HA -0.015 4.332 4.350 -0.005 0.000 0.194 24 E C 1.771 178.441 176.600 0.115 0.000 0.996 24 E CA 0.496 56.970 56.400 0.122 0.000 0.869 24 E CB -0.349 29.412 29.700 0.102 0.000 0.835 24 E HN 0.416 nan 8.360 nan 0.000 0.493 25 L N 1.266 122.555 121.223 0.111 0.000 2.162 25 L HA 0.162 4.499 4.340 -0.005 0.000 0.205 25 L C 1.581 178.553 176.870 0.171 0.000 1.086 25 L CA 0.591 55.504 54.840 0.123 0.000 0.778 25 L CB 0.067 42.184 42.059 0.097 0.000 0.928 25 L HN 0.307 nan 8.230 nan 0.000 0.446 26 I N -1.837 118.842 120.570 0.182 0.000 2.697 26 I HA 0.400 4.567 4.170 -0.005 0.000 0.279 26 I C -2.692 173.624 176.117 0.331 0.000 1.171 26 I CA -2.003 59.491 61.300 0.324 0.000 1.135 26 I CB 0.613 38.746 38.000 0.222 0.000 1.445 26 I HN -0.187 nan 8.210 nan 0.000 0.541 27 P HA 0.259 nan 4.420 nan 0.000 0.281 27 P C -0.666 176.614 177.300 -0.032 0.000 1.281 27 P CA -0.312 62.833 63.100 0.074 0.000 0.811 27 P CB 0.783 32.478 31.700 -0.007 0.000 1.154 28 E N 0.660 120.845 120.200 -0.026 0.000 1.802 28 E HA 0.142 4.489 4.350 -0.005 0.000 0.265 28 E C 0.181 176.702 176.600 -0.131 0.000 1.168 28 E CA -0.188 56.188 56.400 -0.040 0.000 1.033 28 E CB -0.393 29.305 29.700 -0.004 0.000 1.095 28 E HN 0.349 nan 8.360 nan 0.000 0.436 29 K N 0.239 120.454 120.400 -0.308 0.000 2.409 29 K HA 0.450 4.767 4.320 -0.005 0.000 0.252 29 K C -1.061 175.392 176.600 -0.244 0.000 1.036 29 K CA -1.078 55.023 56.287 -0.311 0.000 0.871 29 K CB 1.088 33.333 32.500 -0.425 0.000 1.374 29 K HN -0.148 nan 8.250 nan 0.000 0.459 30 D N 1.989 122.314 120.400 -0.126 0.000 2.390 30 D HA 0.185 4.822 4.640 -0.005 0.000 0.249 30 D C -2.214 174.130 176.300 0.074 0.000 1.144 30 D CA -0.639 53.355 54.000 -0.009 0.000 0.880 30 D CB 0.646 41.444 40.800 -0.004 0.000 1.182 30 D HN 0.283 nan 8.370 nan 0.000 0.451 31 P HA 0.276 nan 4.420 nan 0.000 0.292 31 P C 0.096 177.517 177.300 0.203 0.000 1.287 31 P CA -0.501 62.684 63.100 0.141 0.000 0.800 31 P CB 1.458 33.216 31.700 0.097 0.000 0.945 32 R N 1.475 122.040 120.500 0.108 0.000 2.066 32 R HA -0.080 4.257 4.340 -0.005 0.000 0.232 32 R C 1.967 178.303 176.300 0.061 0.000 1.131 32 R CA 1.119 57.281 56.100 0.103 0.000 0.955 32 R CB -0.968 29.371 30.300 0.065 0.000 0.851 32 R HN 0.285 nan 8.270 nan 0.000 0.432 33 V N 1.432 121.364 119.914 0.031 0.000 2.370 33 V HA -0.250 3.867 4.120 -0.005 0.000 0.252 33 V C 1.964 177.890 176.094 -0.280 0.000 1.068 33 V CA 1.999 64.263 62.300 -0.060 0.000 1.061 33 V CB -0.286 31.558 31.823 0.034 0.000 0.656 33 V HN 0.328 nan 8.190 nan 0.000 0.455 34 L N -0.871 120.265 121.223 -0.146 0.000 2.072 34 L HA -0.066 4.270 4.340 -0.005 0.000 0.205 34 L C 2.126 178.810 176.870 -0.309 0.000 1.079 34 L CA 2.102 56.799 54.840 -0.238 0.000 0.752 34 L CB -0.753 41.214 42.059 -0.153 0.000 0.906 34 L HN 0.427 nan 8.230 nan 0.000 0.436 35 Y N -0.815 119.392 120.300 -0.155 0.000 2.475 35 Y HA -0.026 4.522 4.550 -0.003 0.000 0.289 35 Y C 2.521 178.346 175.900 -0.124 0.000 1.121 35 Y CA 0.848 58.887 58.100 -0.102 0.000 1.257 35 Y CB 0.163 38.601 38.460 -0.037 0.000 1.026 35 Y HN 0.205 nan 8.280 nan 0.000 0.555 36 E N -0.108 120.051 120.200 -0.068 0.000 2.112 36 E HA -0.055 4.292 4.350 -0.005 0.000 0.190 36 E C 2.309 178.625 176.600 -0.472 0.000 0.979 36 E CA 0.830 57.162 56.400 -0.112 0.000 0.814 36 E CB -0.185 29.517 29.700 0.004 0.000 0.762 36 E HN 0.375 nan 8.360 nan 0.000 0.460 37 A N 1.167 123.357 122.820 -1.050 0.000 1.902 37 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 37 A C 2.388 179.634 177.584 -0.562 0.000 1.181 37 A CA 2.135 53.295 52.037 -1.462 0.000 0.623 37 A CB -0.611 17.594 19.000 -1.325 0.000 0.818 37 A HN 0.266 nan 8.150 nan 0.000 0.443 38 A N -0.474 122.122 122.820 -0.373 0.000 1.930 38 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 38 A C 2.217 179.772 177.584 -0.048 0.000 1.175 38 A CA 1.524 53.442 52.037 -0.198 0.000 0.627 38 A CB -0.382 18.476 19.000 -0.236 0.000 0.815 38 A HN 0.528 nan 8.150 nan 0.000 0.443 39 R N -1.971 118.546 120.500 0.029 0.000 2.193 39 R HA -0.043 4.294 4.340 -0.005 0.000 0.213 39 R C 2.012 178.460 176.300 0.247 0.000 1.055 39 R CA 0.916 57.145 56.100 0.215 0.000 0.995 39 R CB -0.395 30.076 30.300 0.287 0.000 0.893 39 R HN 0.769 nan 8.270 nan 0.000 0.459 40 H N -0.115 119.002 119.070 0.079 0.000 2.265 40 H HA -0.233 4.321 4.556 -0.003 0.000 0.293 40 H C 1.283 176.794 175.328 0.306 0.000 1.089 40 H CA 2.175 58.339 56.048 0.194 0.000 1.244 40 H CB -0.117 29.781 29.762 0.227 0.000 1.355 40 H HN 0.140 nan 8.280 nan 0.000 0.485 41 Y N -0.625 119.722 120.300 0.077 0.000 2.220 41 Y HA 0.013 4.559 4.550 -0.007 0.000 0.291 41 Y C -0.504 175.411 175.900 0.025 0.000 1.129 41 Y CA 0.309 58.406 58.100 -0.006 0.000 1.161 41 Y CB -1.722 36.761 38.460 0.038 0.000 0.997 41 Y HN 0.368 nan 8.280 nan 0.000 0.522 42 P HA -0.153 nan 4.420 nan 0.000 0.218 42 P C 1.766 179.258 177.300 0.321 0.000 1.148 42 P CA 1.452 64.655 63.100 0.171 0.000 0.822 42 P CB -0.070 31.644 31.700 0.023 0.000 0.784 43 L N -1.593 119.847 121.223 0.362 0.000 2.395 43 L HA -0.001 4.336 4.340 -0.005 0.000 0.218 43 L C 2.122 179.062 176.870 0.116 0.000 1.130 43 L CA 0.531 55.534 54.840 0.271 0.000 0.826 43 L CB -0.673 41.486 42.059 0.167 0.000 0.941 43 L HN -0.040 nan 8.230 nan 0.000 0.451 44 A N -0.099 122.765 122.820 0.073 0.000 2.178 44 A HA 0.041 4.357 4.320 -0.005 0.000 0.218 44 A C 1.668 179.272 177.584 0.033 0.000 1.157 44 A CA 1.019 53.064 52.037 0.014 0.000 0.689 44 A CB -0.583 18.405 19.000 -0.020 0.000 0.787 44 A HN 0.531 nan 8.150 nan 0.000 0.465 45 G N -1.700 107.144 108.800 0.072 0.000 2.165 45 G HA2 0.090 4.047 3.960 -0.005 0.000 0.226 45 G HA3 0.090 4.047 3.960 -0.005 0.000 0.226 45 G C 0.673 175.594 174.900 0.034 0.000 1.035 45 G CA 0.200 45.336 45.100 0.060 0.000 0.744 45 G HN 1.439 nan 8.290 nan 0.000 0.501 46 G N -0.544 108.283 108.800 0.045 0.000 2.568 46 G HA2 0.312 4.269 3.960 -0.005 0.000 0.231 46 G HA3 0.312 4.269 3.960 -0.005 0.000 0.231 46 G C 0.903 175.807 174.900 0.006 0.000 1.261 46 G CA 0.385 45.503 45.100 0.031 0.000 0.855 46 G HN 0.496 nan 8.290 nan 0.000 0.576 47 K N 0.514 120.901 120.400 -0.021 0.000 2.418 47 K HA 0.001 4.318 4.320 -0.005 0.000 0.195 47 K C 0.616 177.187 176.600 -0.048 0.000 1.035 47 K CA -0.063 56.189 56.287 -0.059 0.000 1.003 47 K CB 0.085 32.523 32.500 -0.104 0.000 0.793 47 K HN 0.396 nan 8.250 nan 0.000 0.494 48 R N -0.506 119.977 120.500 -0.029 0.000 3.423 48 R HA -0.144 4.193 4.340 -0.005 0.000 0.271 48 R C 0.766 177.056 176.300 -0.017 0.000 1.093 48 R CA 0.310 56.395 56.100 -0.024 0.000 0.730 48 R CB -3.248 27.052 30.300 0.000 0.000 1.190 48 R HN 0.085 nan 8.270 nan 0.000 0.437 49 V N 0.295 120.177 119.914 -0.053 0.000 2.343 49 V HA -0.272 3.845 4.120 -0.005 0.000 0.247 49 V C 2.643 178.696 176.094 -0.068 0.000 1.051 49 V CA 2.444 64.740 62.300 -0.008 0.000 1.036 49 V CB -0.275 31.540 31.823 -0.013 0.000 0.654 49 V HN 0.414 nan 8.190 nan 0.000 0.451 50 R N -0.049 120.293 120.500 -0.264 0.000 2.070 50 R HA -0.128 4.208 4.340 -0.005 0.000 0.233 50 R C 0.117 176.301 176.300 -0.192 0.000 1.137 50 R CA 1.983 57.841 56.100 -0.403 0.000 0.945 50 R CB -1.674 28.362 30.300 -0.440 0.000 0.845 50 R HN 0.461 nan 8.270 nan 0.000 0.430 51 P HA -0.168 nan 4.420 nan 0.000 0.217 51 P C 0.961 178.258 177.300 -0.006 0.000 1.150 51 P CA 1.023 64.091 63.100 -0.053 0.000 0.832 51 P CB -0.067 31.614 31.700 -0.031 0.000 0.787 52 F N 0.307 120.202 119.950 -0.091 0.000 2.161 52 F HA -0.193 4.331 4.527 -0.006 0.000 0.300 52 F C 1.907 177.674 175.800 -0.056 0.000 1.089 52 F CA 1.344 59.310 58.000 -0.058 0.000 1.282 52 F CB -0.843 38.140 39.000 -0.028 0.000 1.010 52 F HN -0.295 nan 8.300 nan 0.000 0.485 53 V N -0.624 119.268 119.914 -0.038 0.000 2.515 53 V HA -0.264 3.853 4.120 -0.005 0.000 0.250 53 V C 2.319 178.312 176.094 -0.168 0.000 1.058 53 V CA 1.400 63.645 62.300 -0.092 0.000 1.064 53 V CB -0.657 31.187 31.823 0.035 0.000 0.675 53 V HN 0.251 nan 8.190 nan 0.000 0.461 54 V N 0.045 119.873 119.914 -0.145 0.000 2.216 54 V HA -0.261 3.856 4.120 -0.005 0.000 0.243 54 V C 2.302 178.299 176.094 -0.161 0.000 1.044 54 V CA 2.213 64.438 62.300 -0.125 0.000 0.995 54 V CB -0.619 31.147 31.823 -0.095 0.000 0.633 54 V HN 0.418 nan 8.190 nan 0.000 0.446 55 L N -0.121 120.993 121.223 -0.181 0.000 2.079 55 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 55 L C 2.579 179.283 176.870 -0.277 0.000 1.081 55 L CA 2.016 56.742 54.840 -0.191 0.000 0.752 55 L CB -1.176 40.787 42.059 -0.160 0.000 0.896 55 L HN 0.394 nan 8.230 nan 0.000 0.433 56 T N -1.359 112.925 114.554 -0.451 0.000 2.867 56 T HA -0.112 4.235 4.350 -0.005 0.000 0.268 56 T C 2.171 176.662 174.700 -0.349 0.000 1.057 56 T CA 1.370 63.167 62.100 -0.505 0.000 1.136 56 T CB -0.003 68.369 68.868 -0.827 0.000 0.874 56 T HN 0.227 nan 8.240 nan 0.000 0.466 57 S N 0.987 116.510 115.700 -0.295 0.000 2.406 57 S HA -0.062 4.405 4.470 -0.005 0.000 0.228 57 S C 2.238 176.732 174.600 -0.176 0.000 1.020 57 S CA 0.930 58.988 58.200 -0.237 0.000 0.965 57 S CB -0.372 62.725 63.200 -0.172 0.000 0.798 57 S HN 0.501 nan 8.310 nan 0.000 0.488 58 T N 1.207 115.671 114.554 -0.150 0.000 3.072 58 T HA -0.009 4.338 4.350 -0.005 0.000 0.266 58 T C 1.570 176.204 174.700 -0.111 0.000 1.127 58 T CA 0.772 62.809 62.100 -0.105 0.000 1.107 58 T CB -0.037 68.780 68.868 -0.085 0.000 0.910 58 T HN 0.509 nan 8.240 nan 0.000 0.513 59 E N 0.461 120.571 120.200 -0.150 0.000 2.340 59 E HA 0.193 4.540 4.350 -0.005 0.000 0.194 59 E C 2.057 178.563 176.600 -0.156 0.000 0.996 59 E CA 0.229 56.546 56.400 -0.138 0.000 0.869 59 E CB 0.012 29.622 29.700 -0.150 0.000 0.835 59 E HN 0.417 nan 8.360 nan 0.000 0.493 60 A N 0.539 123.239 122.820 -0.201 0.000 2.235 60 A HA 0.030 4.347 4.320 -0.005 0.000 0.208 60 A C 1.845 179.261 177.584 -0.280 0.000 1.172 60 A CA 1.002 52.894 52.037 -0.243 0.000 0.786 60 A CB -0.047 18.776 19.000 -0.295 0.000 0.804 60 A HN 0.259 nan 8.150 nan 0.000 0.479 61 V N -5.117 114.678 119.914 -0.199 0.000 2.948 61 V HA 0.515 4.632 4.120 -0.005 0.000 0.234 61 V C 1.648 177.722 176.094 -0.034 0.000 1.205 61 V CA 1.096 63.302 62.300 -0.157 0.000 1.234 61 V CB -0.357 31.440 31.823 -0.044 0.000 1.020 61 V HN 0.265 nan 8.190 nan 0.000 0.491 62 G N -0.450 108.330 108.800 -0.033 0.000 2.619 62 G HA2 0.625 4.582 3.960 -0.005 0.000 0.201 62 G HA3 0.625 4.582 3.960 -0.005 0.000 0.201 62 G C 0.611 175.494 174.900 -0.029 0.000 1.188 62 G CA 0.626 45.721 45.100 -0.008 0.000 0.663 62 G HN 1.593 nan 8.290 nan 0.000 0.757 63 G N -0.704 108.072 108.800 -0.040 0.000 2.359 63 G HA2 0.403 4.360 3.960 -0.005 0.000 0.314 63 G HA3 0.403 4.360 3.960 -0.005 0.000 0.314 63 G C -1.131 173.747 174.900 -0.037 0.000 1.364 63 G CA 0.468 45.541 45.100 -0.044 0.000 0.978 63 G HN 0.972 nan 8.290 nan 0.000 0.615 64 D N -0.671 119.707 120.400 -0.036 0.000 2.956 64 D HA -0.108 4.529 4.640 -0.005 0.000 0.240 64 D C -0.757 175.522 176.300 -0.034 0.000 1.141 64 D CA 0.931 54.914 54.000 -0.029 0.000 0.820 64 D CB 0.035 40.824 40.800 -0.017 0.000 0.988 64 D HN 0.256 nan 8.370 nan 0.000 0.417 65 P HA -0.080 nan 4.420 nan 0.000 0.225 65 P C 2.096 179.373 177.300 -0.040 0.000 1.148 65 P CA 0.408 63.472 63.100 -0.060 0.000 0.779 65 P CB 0.075 31.722 31.700 -0.089 0.000 0.780 66 L N -0.719 120.488 121.223 -0.026 0.000 2.129 66 L HA -0.158 4.179 4.340 -0.005 0.000 0.212 66 L C 2.447 179.319 176.870 0.004 0.000 1.087 66 L CA 1.498 56.331 54.840 -0.012 0.000 0.757 66 L CB -0.626 41.431 42.059 -0.004 0.000 0.896 66 L HN -0.028 nan 8.230 nan 0.000 0.434 67 R N -0.294 120.209 120.500 0.005 0.000 2.299 67 R HA 0.092 4.429 4.340 -0.005 0.000 0.197 67 R C 1.500 177.815 176.300 0.026 0.000 0.971 67 R CA 0.594 56.708 56.100 0.023 0.000 1.030 67 R CB 0.006 30.314 30.300 0.014 0.000 0.932 67 R HN 0.221 nan 8.270 nan 0.000 0.477 68 A N 0.681 123.502 122.820 0.002 0.000 2.507 68 A HA 0.151 4.467 4.320 -0.005 0.000 0.270 68 A C 1.372 178.948 177.584 -0.012 0.000 1.318 68 A CA -0.136 51.898 52.037 -0.005 0.000 0.924 68 A CB -0.055 18.924 19.000 -0.034 0.000 1.061 68 A HN 0.028 nan 8.150 nan 0.000 0.516 69 I N -1.336 119.232 120.570 -0.004 0.000 2.235 69 I HA -0.157 4.010 4.170 -0.005 0.000 0.241 69 I C 2.051 178.111 176.117 -0.096 0.000 1.085 69 I CA 1.607 62.865 61.300 -0.070 0.000 1.378 69 I CB -1.359 36.576 38.000 -0.107 0.000 1.076 69 I HN 0.511 nan 8.210 nan 0.000 0.415 70 Y N 0.904 121.186 120.300 -0.029 0.000 2.242 70 Y HA -0.117 4.430 4.550 -0.006 0.000 0.291 70 Y C -0.286 175.585 175.900 -0.048 0.000 1.137 70 Y CA 1.587 59.667 58.100 -0.034 0.000 1.181 70 Y CB -1.795 36.649 38.460 -0.027 0.000 0.989 70 Y HN 0.216 nan 8.280 nan 0.000 0.527 71 P HA -0.120 nan 4.420 nan 0.000 0.221 71 P C 1.183 178.471 177.300 -0.019 0.000 1.150 71 P CA 1.933 65.047 63.100 0.023 0.000 0.800 71 P CB 0.002 31.711 31.700 0.015 0.000 0.787 72 A N -0.712 122.089 122.820 -0.031 0.000 1.929 72 A HA -0.093 4.224 4.320 -0.005 0.000 0.216 72 A C 2.244 179.791 177.584 -0.062 0.000 1.176 72 A CA 1.296 53.299 52.037 -0.057 0.000 0.628 72 A CB -1.565 17.396 19.000 -0.065 0.000 0.816 72 A HN -0.009 nan 8.150 nan 0.000 0.444 73 V N 0.047 119.918 119.914 -0.071 0.000 2.343 73 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 73 V C 3.055 179.119 176.094 -0.050 0.000 1.051 73 V CA 1.820 64.071 62.300 -0.082 0.000 1.036 73 V CB -1.200 30.545 31.823 -0.130 0.000 0.654 73 V HN 0.607 nan 8.190 nan 0.000 0.451 74 A N 0.123 122.920 122.820 -0.039 0.000 1.873 74 A HA -0.231 4.086 4.320 -0.005 0.000 0.218 74 A C 2.187 179.732 177.584 -0.065 0.000 1.193 74 A CA 2.197 54.187 52.037 -0.077 0.000 0.629 74 A CB -0.599 18.326 19.000 -0.126 0.000 0.826 74 A HN 0.496 nan 8.150 nan 0.000 0.447 75 I N -0.829 119.709 120.570 -0.053 0.000 2.286 75 I HA -0.231 3.936 4.170 -0.005 0.000 0.248 75 I C 2.550 178.676 176.117 0.015 0.000 1.115 75 I CA 1.885 63.169 61.300 -0.027 0.000 1.392 75 I CB -0.331 37.635 38.000 -0.057 0.000 1.065 75 I HN 0.425 nan 8.210 nan 0.000 0.418 76 E N 1.355 121.554 120.200 -0.002 0.000 2.152 76 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 76 E C 2.146 178.794 176.600 0.080 0.000 0.983 76 E CA 1.034 57.457 56.400 0.038 0.000 0.818 76 E CB -0.150 29.543 29.700 -0.011 0.000 0.758 76 E HN 0.416 nan 8.360 nan 0.000 0.467 77 L N -0.056 121.191 121.223 0.041 0.000 2.093 77 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 77 L C 2.402 179.360 176.870 0.147 0.000 1.085 77 L CA 0.854 55.728 54.840 0.058 0.000 0.755 77 L CB -0.318 41.752 42.059 0.019 0.000 0.904 77 L HN 0.210 nan 8.230 nan 0.000 0.435 78 I N -0.698 119.972 120.570 0.168 0.000 2.252 78 I HA -0.334 3.833 4.170 -0.005 0.000 0.245 78 I C 2.634 178.913 176.117 0.270 0.000 1.102 78 I CA 1.326 62.806 61.300 0.300 0.000 1.385 78 I CB -0.344 37.797 38.000 0.234 0.000 1.064 78 I HN 0.339 nan 8.210 nan 0.000 0.414 79 H N 1.501 120.623 119.070 0.086 0.000 2.352 79 H HA -0.171 4.383 4.556 -0.003 0.000 0.299 79 H C 2.037 177.386 175.328 0.035 0.000 1.097 79 H CA 1.958 58.027 56.048 0.035 0.000 1.311 79 H CB -0.121 29.648 29.762 0.011 0.000 1.377 79 H HN 0.210 nan 8.280 nan 0.000 0.504 80 N N -0.341 118.336 118.700 -0.037 0.000 2.142 80 N HA -0.189 4.548 4.740 -0.005 0.000 0.186 80 N C 1.923 177.430 175.510 -0.004 0.000 1.023 80 N CA 1.420 54.444 53.050 -0.043 0.000 0.852 80 N CB -0.494 38.040 38.487 0.078 0.000 0.998 80 N HN 0.621 nan 8.380 nan 0.000 0.424 81 Y N 1.809 122.049 120.300 -0.100 0.000 2.274 81 Y HA -0.151 4.395 4.550 -0.006 0.000 0.290 81 Y C 2.507 178.256 175.900 -0.252 0.000 1.145 81 Y CA 1.737 59.716 58.100 -0.201 0.000 1.203 81 Y CB -0.591 37.746 38.460 -0.206 0.000 0.984 81 Y HN 0.038 nan 8.280 nan 0.000 0.533 82 S N 0.594 115.790 115.700 -0.839 0.000 2.423 82 S HA -0.141 4.326 4.470 -0.005 0.000 0.231 82 S C 1.840 176.229 174.600 -0.352 0.000 1.014 82 S CA 1.241 58.955 58.200 -0.809 0.000 0.965 82 S CB -0.961 61.942 63.200 -0.496 0.000 0.785 82 S HN 0.596 nan 8.310 nan 0.000 0.495 83 L N 0.917 121.998 121.223 -0.237 0.000 2.056 83 L HA -0.017 4.320 4.340 -0.005 0.000 0.207 83 L C 2.724 179.712 176.870 0.195 0.000 1.078 83 L CA 0.911 55.722 54.840 -0.049 0.000 0.749 83 L CB -0.722 41.277 42.059 -0.100 0.000 0.901 83 L HN 0.250 nan 8.230 nan 0.000 0.433 84 V N -0.552 119.480 119.914 0.197 0.000 2.261 84 V HA -0.335 3.782 4.120 -0.005 0.000 0.246 84 V C 2.318 178.563 176.094 0.251 0.000 1.047 84 V CA 1.915 64.343 62.300 0.214 0.000 1.015 84 V CB -0.786 31.054 31.823 0.029 0.000 0.642 84 V HN 0.481 nan 8.190 nan 0.000 0.446 85 H N -0.724 118.334 119.070 -0.021 0.000 2.357 85 H HA -0.144 4.413 4.556 0.001 0.000 0.301 85 H C 2.195 177.495 175.328 -0.046 0.000 1.082 85 H CA 1.188 57.210 56.048 -0.044 0.000 1.342 85 H CB 0.134 29.822 29.762 -0.123 0.000 1.389 85 H HN 0.400 nan 8.280 nan 0.000 0.511 86 D N 0.357 120.800 120.400 0.071 0.000 2.178 86 D HA -0.116 4.521 4.640 -0.005 0.000 0.202 86 D C 1.601 177.939 176.300 0.062 0.000 0.974 86 D CA 0.900 54.919 54.000 0.030 0.000 0.841 86 D CB -0.301 40.497 40.800 -0.004 0.000 0.953 86 D HN 0.315 nan 8.370 nan 0.000 0.478 87 D N -0.186 120.297 120.400 0.138 0.000 2.178 87 D HA -0.042 4.595 4.640 -0.005 0.000 0.202 87 D C 2.144 178.499 176.300 0.092 0.000 0.974 87 D CA 0.286 54.410 54.000 0.207 0.000 0.841 87 D CB -0.052 40.981 40.800 0.387 0.000 0.953 87 D HN 0.271 nan 8.370 nan 0.000 0.478 88 I N -0.008 120.546 120.570 -0.027 0.000 2.252 88 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 88 I C 2.299 178.275 176.117 -0.235 0.000 1.102 88 I CA 0.799 61.891 61.300 -0.347 0.000 1.385 88 I CB -0.120 37.773 38.000 -0.178 0.000 1.064 88 I HN -0.002 nan 8.210 nan 0.000 0.414 89 M N -0.001 119.538 119.600 -0.102 0.000 2.123 89 M HA -0.174 4.303 4.480 -0.005 0.000 0.263 89 M C 1.435 177.710 176.300 -0.042 0.000 1.069 89 M CA 1.685 56.944 55.300 -0.069 0.000 1.133 89 M CB -0.521 32.055 32.600 -0.041 0.000 1.356 89 M HN 0.068 nan 8.290 nan 0.000 0.415 90 D N 0.071 120.464 120.400 -0.011 0.000 2.371 90 D HA 0.022 4.659 4.640 -0.005 0.000 0.221 90 D C 0.500 176.810 176.300 0.016 0.000 0.986 90 D CA 0.542 54.551 54.000 0.014 0.000 0.899 90 D CB -0.094 40.730 40.800 0.040 0.000 0.902 90 D HN 0.277 nan 8.370 nan 0.000 0.530 91 M N 0.006 119.600 119.600 -0.009 0.000 2.537 91 M HA -0.221 4.256 4.480 -0.005 0.000 0.205 91 M C -0.593 175.777 176.300 0.117 0.000 0.450 91 M CA 0.152 55.464 55.300 0.020 0.000 0.553 91 M CB -1.446 31.160 32.600 0.009 0.000 2.046 91 M HN -0.053 nan 8.290 nan 0.000 0.797 92 D N 0.938 121.441 120.400 0.172 0.000 2.401 92 D HA 0.165 4.802 4.640 -0.005 0.000 0.254 92 D C 0.867 177.286 176.300 0.198 0.000 1.192 92 D CA 0.491 54.593 54.000 0.170 0.000 0.885 92 D CB 0.973 41.874 40.800 0.170 0.000 1.147 92 D HN 0.279 nan 8.370 nan 0.000 0.478 93 E N 1.480 121.744 120.200 0.107 0.000 2.016 93 E HA -0.002 4.344 4.350 -0.005 0.000 0.190 93 E C 0.228 176.849 176.600 0.036 0.000 0.985 93 E CA 1.010 57.448 56.400 0.063 0.000 0.802 93 E CB 0.249 29.972 29.700 0.038 0.000 0.762 93 E HN 0.554 nan 8.360 nan 0.000 0.448 94 T N -1.547 113.036 114.554 0.048 0.000 3.031 94 T HA 0.485 4.832 4.350 -0.005 0.000 0.305 94 T C -0.623 174.107 174.700 0.051 0.000 0.985 94 T CA -0.904 61.229 62.100 0.054 0.000 1.008 94 T CB 1.517 70.406 68.868 0.035 0.000 1.005 94 T HN 0.014 nan 8.240 nan 0.000 0.444 95 R N 2.350 122.890 120.500 0.066 0.000 2.539 95 R HA 0.583 4.919 4.340 -0.005 0.000 0.275 95 R C 0.811 177.103 176.300 -0.014 0.000 1.077 95 R CA -0.168 55.915 56.100 -0.029 0.000 1.097 95 R CB 0.359 30.529 30.300 -0.216 0.000 1.018 95 R HN 0.838 nan 8.270 nan 0.000 0.483 96 R N 1.157 121.634 120.500 -0.038 0.000 3.794 96 R HA -0.238 4.099 4.340 -0.005 0.000 0.485 96 R C 0.592 176.897 176.300 0.008 0.000 0.241 96 R CA 2.207 58.298 56.100 -0.016 0.000 1.522 96 R CB -1.544 28.742 30.300 -0.024 0.000 0.988 96 R HN 0.918 nan 8.270 nan 0.000 0.570 97 G N 0.436 109.246 108.800 0.016 0.000 3.523 97 G HA2 0.365 4.322 3.960 -0.005 0.000 0.270 97 G HA3 0.365 4.322 3.960 -0.005 0.000 0.270 97 G C -0.559 174.366 174.900 0.041 0.000 1.134 97 G CA 0.116 45.230 45.100 0.023 0.000 0.825 97 G HN 0.240 nan 8.290 nan 0.000 0.534 98 K N -0.072 120.370 120.400 0.069 0.000 2.444 98 K HA 0.510 4.827 4.320 -0.005 0.000 0.252 98 K C -2.842 173.840 176.600 0.137 0.000 0.993 98 K CA -2.112 54.242 56.287 0.113 0.000 0.847 98 K CB 2.344 34.953 32.500 0.182 0.000 1.340 98 K HN -0.215 nan 8.250 nan 0.000 0.446 99 P HA -0.037 nan 4.420 nan 0.000 0.268 99 P C -0.555 176.822 177.300 0.127 0.000 1.208 99 P CA -0.226 62.894 63.100 0.032 0.000 0.777 99 P CB 0.241 31.885 31.700 -0.092 0.000 0.875 100 T N -1.642 112.934 114.554 0.036 0.000 2.828 100 T HA 0.114 4.461 4.350 -0.005 0.000 0.290 100 T C 1.445 176.116 174.700 -0.049 0.000 1.019 100 T CA -0.691 61.492 62.100 0.139 0.000 1.031 100 T CB 0.023 68.904 68.868 0.022 0.000 1.001 100 T HN 0.050 nan 8.240 nan 0.000 0.531 101 V N 2.115 122.051 119.914 0.038 0.000 2.287 101 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 101 V C 2.769 178.931 176.094 0.115 0.000 1.053 101 V CA 2.280 64.626 62.300 0.077 0.000 1.027 101 V CB -1.351 30.426 31.823 -0.076 0.000 0.646 101 V HN 1.099 nan 8.190 nan 0.000 0.447 102 H N 0.660 119.802 119.070 0.122 0.000 2.421 102 H HA -0.112 4.443 4.556 -0.000 0.000 0.298 102 H C 2.287 177.645 175.328 0.050 0.000 1.087 102 H CA 1.563 57.671 56.048 0.100 0.000 1.330 102 H CB -0.323 29.488 29.762 0.082 0.000 1.388 102 H HN 0.365 nan 8.280 nan 0.000 0.526 103 R N 0.291 120.512 120.500 -0.464 0.000 2.115 103 R HA 0.069 4.406 4.340 -0.005 0.000 0.226 103 R C 2.606 178.769 176.300 -0.230 0.000 1.100 103 R CA 1.200 57.144 56.100 -0.260 0.000 0.980 103 R CB 0.127 30.245 30.300 -0.304 0.000 0.875 103 R HN 0.353 nan 8.270 nan 0.000 0.445 104 I N -1.053 119.308 120.570 -0.348 0.000 2.277 104 I HA -0.187 3.979 4.170 -0.005 0.000 0.243 104 I C 1.619 177.369 176.117 -0.611 0.000 1.094 104 I CA 0.970 61.894 61.300 -0.625 0.000 1.393 104 I CB -0.074 37.192 38.000 -1.223 0.000 1.078 104 I HN 0.264 nan 8.210 nan 0.000 0.417 105 W N 1.440 122.683 121.300 -0.096 0.000 3.103 105 W HA 0.421 5.073 4.660 -0.012 0.000 0.325 105 W C 0.851 177.361 176.519 -0.015 0.000 1.170 105 W CA 0.706 58.020 57.345 -0.052 0.000 1.712 105 W CB -0.031 29.393 29.460 -0.059 0.000 1.068 105 W HN 0.168 nan 8.180 nan 0.000 0.592 106 G N 0.334 109.229 108.800 0.158 0.000 2.662 106 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.686 106 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.686 106 G C 0.184 175.189 174.900 0.176 0.000 1.271 106 G CA -0.559 44.624 45.100 0.139 0.000 0.816 106 G HN -0.143 nan 8.290 nan 0.000 0.608 107 V N 0.871 120.869 119.914 0.139 0.000 2.343 107 V HA -0.194 3.923 4.120 -0.005 0.000 0.247 107 V C 2.750 178.891 176.094 0.078 0.000 1.051 107 V CA 2.582 64.946 62.300 0.107 0.000 1.036 107 V CB -0.622 31.223 31.823 0.037 0.000 0.654 107 V HN 0.730 nan 8.190 nan 0.000 0.451 108 N N -0.173 118.566 118.700 0.065 0.000 2.084 108 N HA -0.182 4.555 4.740 -0.005 0.000 0.190 108 N C 1.683 177.230 175.510 0.062 0.000 1.030 108 N CA 1.655 54.735 53.050 0.049 0.000 0.849 108 N CB -0.497 38.015 38.487 0.042 0.000 1.012 108 N HN 0.373 nan 8.380 nan 0.000 0.423 109 M N 0.890 120.539 119.600 0.083 0.000 2.296 109 M HA 0.106 4.583 4.480 -0.005 0.000 0.265 109 M C 1.701 178.034 176.300 0.056 0.000 1.064 109 M CA 0.771 56.108 55.300 0.062 0.000 1.109 109 M CB -0.388 32.270 32.600 0.095 0.000 1.396 109 M HN 0.168 nan 8.290 nan 0.000 0.430 110 A N -0.088 122.804 122.820 0.119 0.000 1.898 110 A HA -0.077 4.240 4.320 -0.005 0.000 0.216 110 A C 2.173 179.865 177.584 0.181 0.000 1.181 110 A CA 1.606 53.728 52.037 0.141 0.000 0.620 110 A CB -0.918 18.213 19.000 0.218 0.000 0.819 110 A HN 0.549 nan 8.150 nan 0.000 0.442 111 I N -0.284 120.375 120.570 0.147 0.000 2.142 111 I HA -0.272 3.894 4.170 -0.005 0.000 0.240 111 I C 2.406 178.693 176.117 0.283 0.000 1.078 111 I CA 1.233 62.641 61.300 0.180 0.000 1.343 111 I CB -0.323 37.679 38.000 0.003 0.000 1.046 111 I HN 0.293 nan 8.210 nan 0.000 0.405 112 L N 0.370 121.665 121.223 0.120 0.000 2.079 112 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 112 L C 2.813 179.693 176.870 0.017 0.000 1.081 112 L CA 1.366 56.244 54.840 0.062 0.000 0.752 112 L CB -0.696 41.367 42.059 0.006 0.000 0.896 112 L HN 0.288 nan 8.230 nan 0.000 0.433 113 A N 0.174 122.985 122.820 -0.015 0.000 1.902 113 A HA -0.118 4.198 4.320 -0.005 0.000 0.217 113 A C 2.400 179.954 177.584 -0.050 0.000 1.181 113 A CA 1.657 53.633 52.037 -0.103 0.000 0.623 113 A CB -1.191 17.712 19.000 -0.162 0.000 0.818 113 A HN 0.439 nan 8.150 nan 0.000 0.443 114 G N -0.155 108.655 108.800 0.017 0.000 2.440 114 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.218 114 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.218 114 G C 1.135 176.025 174.900 -0.017 0.000 1.154 114 G CA 1.269 46.290 45.100 -0.131 0.000 0.767 114 G HN 0.453 nan 8.290 nan 0.000 0.552 115 D N 0.053 120.514 120.400 0.101 0.000 2.117 115 D HA -0.093 4.544 4.640 -0.005 0.000 0.197 115 D C 2.379 178.692 176.300 0.022 0.000 0.987 115 D CA 0.594 54.653 54.000 0.098 0.000 0.829 115 D CB -0.353 40.521 40.800 0.124 0.000 0.961 115 D HN 0.260 nan 8.370 nan 0.000 0.460 116 L N 0.533 121.737 121.223 -0.032 0.000 2.046 116 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 116 L C 2.159 178.994 176.870 -0.058 0.000 1.077 116 L CA 1.329 56.115 54.840 -0.090 0.000 0.747 116 L CB -0.534 41.391 42.059 -0.223 0.000 0.896 116 L HN 0.008 nan 8.230 nan 0.000 0.432 117 L N -1.713 119.487 121.223 -0.038 0.000 2.042 117 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 117 L C 2.442 179.350 176.870 0.063 0.000 1.076 117 L CA 1.280 56.128 54.840 0.013 0.000 0.749 117 L CB -0.646 41.445 42.059 0.054 0.000 0.893 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 F N 0.119 119.928 119.950 -0.236 0.000 2.113 118 F HA -0.224 4.300 4.527 -0.004 0.000 0.297 118 F C 2.883 178.648 175.800 -0.058 0.000 1.103 118 F CA 1.523 59.304 58.000 -0.365 0.000 1.248 118 F CB -0.719 37.804 39.000 -0.796 0.000 0.999 118 F HN -0.003 nan 8.300 nan 0.000 0.475 119 S N -0.085 115.601 115.700 -0.023 0.000 2.383 119 S HA -0.180 4.287 4.470 -0.005 0.000 0.229 119 S C 2.103 176.715 174.600 0.019 0.000 1.030 119 S CA 1.271 59.446 58.200 -0.042 0.000 1.002 119 S CB -0.320 62.856 63.200 -0.041 0.000 0.829 119 S HN 0.340 nan 8.310 nan 0.000 0.467 120 K N 0.871 121.279 120.400 0.014 0.000 2.366 120 K HA 0.173 4.489 4.320 -0.005 0.000 0.198 120 K C 2.254 178.860 176.600 0.009 0.000 1.044 120 K CA 0.764 57.067 56.287 0.027 0.000 0.973 120 K CB -0.420 32.099 32.500 0.032 0.000 0.767 120 K HN 0.451 nan 8.250 nan 0.000 0.475 121 A N 0.872 123.671 122.820 -0.035 0.000 1.908 121 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 121 A C 1.836 179.263 177.584 -0.262 0.000 1.181 121 A CA 1.363 53.309 52.037 -0.151 0.000 0.627 121 A CB -0.613 18.263 19.000 -0.206 0.000 0.818 121 A HN 0.190 nan 8.150 nan 0.000 0.445 122 F N -0.479 119.397 119.950 -0.125 0.000 2.456 122 F HA 0.032 4.555 4.527 -0.007 0.000 0.298 122 F C 2.271 178.021 175.800 -0.083 0.000 1.104 122 F CA 1.199 59.123 58.000 -0.127 0.000 1.435 122 F CB -0.041 38.830 39.000 -0.216 0.000 1.078 122 F HN 0.347 nan 8.300 nan 0.000 0.546 123 E N 0.391 120.644 120.200 0.089 0.000 2.208 123 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 123 E C 2.300 178.912 176.600 0.020 0.000 0.988 123 E CA 0.786 57.212 56.400 0.043 0.000 0.828 123 E CB -0.002 29.722 29.700 0.040 0.000 0.763 123 E HN 0.331 nan 8.360 nan 0.000 0.478 124 A N 0.481 123.331 122.820 0.050 0.000 1.898 124 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 124 A C 2.348 179.965 177.584 0.056 0.000 1.181 124 A CA 1.069 53.185 52.037 0.132 0.000 0.620 124 A CB -0.518 18.574 19.000 0.153 0.000 0.819 124 A HN 0.193 nan 8.150 nan 0.000 0.442 125 V N -0.061 119.853 119.914 -0.000 0.000 2.343 125 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 125 V C 3.039 179.127 176.094 -0.011 0.000 1.051 125 V CA 1.932 64.228 62.300 -0.006 0.000 1.036 125 V CB -1.183 30.631 31.823 -0.015 0.000 0.654 125 V HN 0.611 nan 8.190 nan 0.000 0.451 126 A N -0.002 122.809 122.820 -0.015 0.000 1.902 126 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 126 A C 2.306 179.819 177.584 -0.119 0.000 1.181 126 A CA 1.529 53.541 52.037 -0.043 0.000 0.623 126 A CB -0.497 18.485 19.000 -0.030 0.000 0.818 126 A HN 0.502 nan 8.150 nan 0.000 0.443 127 R N 0.019 120.384 120.500 -0.226 0.000 2.328 127 R HA 0.109 4.446 4.340 -0.005 0.000 0.207 127 R C 0.961 177.008 176.300 -0.422 0.000 1.056 127 R CA 0.242 56.078 56.100 -0.440 0.000 1.016 127 R CB -0.612 29.146 30.300 -0.904 0.000 0.872 127 R HN 0.506 nan 8.270 nan 0.000 0.471 128 A N 2.846 125.543 122.820 -0.204 0.000 2.520 128 A HA -0.046 4.271 4.320 -0.005 0.000 0.235 128 A C 0.396 177.948 177.584 -0.055 0.000 1.065 128 A CA 0.021 52.021 52.037 -0.061 0.000 0.764 128 A CB 0.213 19.216 19.000 0.005 0.000 1.002 128 A HN 0.276 nan 8.150 nan 0.000 0.502 129 E N 2.147 122.343 120.200 -0.007 0.000 2.261 129 E HA 0.474 4.821 4.350 -0.005 0.000 0.239 129 E C -0.571 176.031 176.600 0.003 0.000 0.991 129 E CA -0.092 56.304 56.400 -0.007 0.000 0.847 129 E CB -0.433 29.272 29.700 0.009 0.000 1.223 129 E HN 0.626 nan 8.360 nan 0.000 0.446 130 I N -2.511 118.058 120.570 -0.003 0.000 3.095 130 I HA 0.593 4.759 4.170 -0.005 0.000 0.310 130 I C -2.819 173.297 176.117 -0.002 0.000 1.196 130 I CA -3.205 58.095 61.300 0.001 0.000 0.985 130 I CB 1.664 39.667 38.000 0.005 0.000 1.250 130 I HN -0.168 nan 8.210 nan 0.000 0.446 131 P HA 0.190 nan 4.420 nan 0.000 0.265 131 P C -2.209 175.091 177.300 -0.001 0.000 1.187 131 P CA -0.771 62.328 63.100 -0.001 0.000 0.766 131 P CB -0.025 31.676 31.700 0.000 0.000 0.820 132 P HA -0.236 nan 4.420 nan 0.000 0.216 132 P C 1.349 178.650 177.300 0.002 0.000 1.154 132 P CA 1.563 64.662 63.100 -0.002 0.000 0.865 132 P CB 0.092 31.790 31.700 -0.003 0.000 0.789 133 E N -0.524 119.677 120.200 0.002 0.000 2.077 133 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 133 E C 1.895 178.499 176.600 0.007 0.000 0.989 133 E CA 1.156 57.559 56.400 0.004 0.000 0.800 133 E CB -0.606 29.096 29.700 0.003 0.000 0.746 133 E HN 0.162 nan 8.360 nan 0.000 0.452 134 K N 0.780 121.184 120.400 0.007 0.000 2.002 134 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 134 K C 2.155 178.762 176.600 0.012 0.000 1.048 134 K CA 1.082 57.374 56.287 0.009 0.000 0.930 134 K CB -0.556 31.948 32.500 0.007 0.000 0.714 134 K HN 0.034 nan 8.250 nan 0.000 0.438 135 K N 0.704 121.109 120.400 0.009 0.000 2.034 135 K HA -0.193 4.124 4.320 -0.005 0.000 0.214 135 K C 2.063 178.674 176.600 0.019 0.000 1.051 135 K CA 1.875 58.169 56.287 0.011 0.000 0.931 135 K CB -0.286 32.216 32.500 0.005 0.000 0.715 135 K HN 0.181 nan 8.250 nan 0.000 0.446 136 A N 0.756 123.586 122.820 0.016 0.000 1.978 136 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 136 A C 2.116 179.716 177.584 0.027 0.000 1.170 136 A CA 1.743 53.792 52.037 0.020 0.000 0.636 136 A CB -0.522 18.486 19.000 0.013 0.000 0.810 136 A HN 0.380 nan 8.150 nan 0.000 0.448 137 R N -0.670 119.844 120.500 0.023 0.000 2.193 137 R HA 0.041 4.378 4.340 -0.005 0.000 0.213 137 R C 1.589 177.908 176.300 0.032 0.000 1.055 137 R CA 1.045 57.161 56.100 0.027 0.000 0.995 137 R CB -0.089 30.224 30.300 0.022 0.000 0.893 137 R HN 0.351 nan 8.270 nan 0.000 0.459 138 V N 1.009 120.941 119.914 0.029 0.000 2.446 138 V HA -0.184 3.933 4.120 -0.005 0.000 0.244 138 V C 2.123 178.241 176.094 0.040 0.000 1.039 138 V CA 1.087 63.404 62.300 0.027 0.000 1.045 138 V CB -0.315 31.519 31.823 0.017 0.000 0.681 138 V HN 0.295 nan 8.190 nan 0.000 0.459 139 L N 0.845 122.100 121.223 0.054 0.000 2.042 139 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 139 L C 2.372 179.311 176.870 0.114 0.000 1.076 139 L CA 2.494 57.392 54.840 0.098 0.000 0.749 139 L CB -0.655 41.466 42.059 0.103 0.000 0.893 139 L HN 0.511 nan 8.230 nan 0.000 0.432 140 E N -1.357 118.891 120.200 0.080 0.000 2.208 140 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 140 E C 1.943 178.590 176.600 0.079 0.000 0.988 140 E CA 0.974 57.420 56.400 0.077 0.000 0.828 140 E CB 0.081 29.813 29.700 0.054 0.000 0.763 140 E HN 0.422 nan 8.360 nan 0.000 0.478 141 V N 0.894 120.849 119.914 0.068 0.000 2.407 141 V HA -0.177 3.940 4.120 -0.005 0.000 0.245 141 V C 2.228 178.367 176.094 0.076 0.000 1.041 141 V CA 1.243 63.581 62.300 0.064 0.000 1.040 141 V CB -0.206 31.646 31.823 0.050 0.000 0.671 141 V HN 0.351 nan 8.190 nan 0.000 0.455 142 I N -0.644 119.969 120.570 0.071 0.000 2.315 142 I HA -0.173 3.994 4.170 -0.005 0.000 0.248 142 I C 2.357 178.567 176.117 0.154 0.000 1.117 142 I CA 1.006 62.346 61.300 0.066 0.000 1.404 142 I CB -0.265 37.718 38.000 -0.029 0.000 1.071 142 I HN 0.139 nan 8.210 nan 0.000 0.419 143 V N 1.226 121.263 119.914 0.204 0.000 2.307 143 V HA -0.281 3.836 4.120 -0.005 0.000 0.245 143 V C 2.530 178.739 176.094 0.191 0.000 1.045 143 V CA 2.049 64.505 62.300 0.261 0.000 1.024 143 V CB -0.508 31.439 31.823 0.207 0.000 0.651 143 V HN 0.380 nan 8.190 nan 0.000 0.449 144 K N 1.123 121.604 120.400 0.135 0.000 2.148 144 K HA -0.064 4.253 4.320 -0.005 0.000 0.204 144 K C 1.915 178.583 176.600 0.113 0.000 1.050 144 K CA 1.777 58.130 56.287 0.110 0.000 0.942 144 K CB -0.498 32.052 32.500 0.084 0.000 0.724 144 K HN 0.377 nan 8.250 nan 0.000 0.446 145 A N -0.118 122.774 122.820 0.119 0.000 1.929 145 A HA -0.084 4.233 4.320 -0.005 0.000 0.216 145 A C 2.275 179.942 177.584 0.138 0.000 1.176 145 A CA 1.711 53.816 52.037 0.113 0.000 0.628 145 A CB -0.992 18.069 19.000 0.102 0.000 0.816 145 A HN 0.444 nan 8.150 nan 0.000 0.444 146 S N 0.505 116.322 115.700 0.194 0.000 2.353 146 S HA -0.217 4.250 4.470 -0.005 0.000 0.222 146 S C 1.985 176.701 174.600 0.194 0.000 1.035 146 S CA 1.749 60.102 58.200 0.256 0.000 1.025 146 S CB -0.587 62.895 63.200 0.470 0.000 0.902 146 S HN 0.649 nan 8.310 nan 0.000 0.440 147 N N 1.305 120.111 118.700 0.177 0.000 2.104 147 N HA -0.097 4.640 4.740 -0.005 0.000 0.190 147 N C 1.762 177.325 175.510 0.089 0.000 1.024 147 N CA 1.463 54.590 53.050 0.129 0.000 0.853 147 N CB -0.613 37.939 38.487 0.109 0.000 1.008 147 N HN 0.634 nan 8.380 nan 0.000 0.424 148 E N 0.418 120.668 120.200 0.083 0.000 2.118 148 E HA -0.164 4.183 4.350 -0.005 0.000 0.195 148 E C 1.923 178.552 176.600 0.048 0.000 0.992 148 E CA 0.514 56.949 56.400 0.059 0.000 0.804 148 E CB -0.121 29.616 29.700 0.061 0.000 0.741 148 E HN 0.122 nan 8.360 nan 0.000 0.458 149 L N 0.761 122.021 121.223 0.062 0.000 2.012 149 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 149 L C 2.195 179.076 176.870 0.018 0.000 1.073 149 L CA 1.755 56.621 54.840 0.042 0.000 0.748 149 L CB -0.615 41.478 42.059 0.056 0.000 0.891 149 L HN 0.185 nan 8.230 nan 0.000 0.431 150 C N -0.336 118.986 119.300 0.036 0.000 2.440 150 C HA -0.112 4.345 4.460 -0.005 0.000 0.278 150 C C 2.562 177.556 174.990 0.007 0.000 1.295 150 C CA 0.837 59.870 59.018 0.026 0.000 1.738 150 C CB -0.966 26.810 27.740 0.060 0.000 1.987 150 C HN 0.592 nan 8.230 nan 0.000 0.492 151 E N 0.480 120.687 120.200 0.012 0.000 2.072 151 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 151 E C 2.402 178.979 176.600 -0.038 0.000 0.985 151 E CA 1.296 57.691 56.400 -0.008 0.000 0.801 151 E CB -0.349 29.354 29.700 0.006 0.000 0.750 151 E HN 0.724 nan 8.360 nan 0.000 0.452 152 G N 0.818 109.601 108.800 -0.030 0.000 2.408 152 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.217 152 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.217 152 G C 1.582 176.436 174.900 -0.077 0.000 1.150 152 G CA 0.711 45.779 45.100 -0.054 0.000 0.776 152 G HN 0.123 nan 8.290 nan 0.000 0.542 153 Q N 0.816 120.584 119.800 -0.053 0.000 2.172 153 Q HA 0.221 4.558 4.340 -0.005 0.000 0.200 153 Q C 2.578 178.529 176.000 -0.082 0.000 0.964 153 Q CA 1.693 57.463 55.803 -0.055 0.000 0.855 153 Q CB -0.549 28.165 28.738 -0.041 0.000 0.918 153 Q HN 0.335 nan 8.270 nan 0.000 0.444 154 A N 0.730 123.503 122.820 -0.079 0.000 1.877 154 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 154 A C 2.099 179.586 177.584 -0.162 0.000 1.186 154 A CA 1.559 53.544 52.037 -0.088 0.000 0.620 154 A CB -0.508 18.456 19.000 -0.059 0.000 0.822 154 A HN 0.422 nan 8.150 nan 0.000 0.443 155 R N -0.718 119.650 120.500 -0.220 0.000 2.120 155 R HA -0.150 4.187 4.340 -0.005 0.000 0.234 155 R C 1.744 177.592 176.300 -0.754 0.000 1.123 155 R CA 1.423 57.275 56.100 -0.413 0.000 0.975 155 R CB -0.422 29.656 30.300 -0.370 0.000 0.866 155 R HN 0.567 nan 8.270 nan 0.000 0.446 156 D N 0.728 120.842 120.400 -0.478 0.000 2.178 156 D HA -0.076 4.561 4.640 -0.005 0.000 0.202 156 D C 1.832 178.040 176.300 -0.154 0.000 0.974 156 D CA 0.816 54.613 54.000 -0.339 0.000 0.841 156 D CB 0.101 40.866 40.800 -0.059 0.000 0.953 156 D HN 0.110 nan 8.370 nan 0.000 0.478 157 L N 0.335 121.481 121.223 -0.129 0.000 2.056 157 L HA -0.080 4.257 4.340 -0.005 0.000 0.207 157 L C 2.390 179.246 176.870 -0.022 0.000 1.078 157 L CA 0.851 55.666 54.840 -0.042 0.000 0.749 157 L CB -0.360 41.673 42.059 -0.043 0.000 0.901 157 L HN 0.031 nan 8.230 nan 0.000 0.433 158 E N -0.016 120.127 120.200 -0.094 0.000 2.160 158 E HA -0.215 4.132 4.350 -0.005 0.000 0.195 158 E C 2.152 178.835 176.600 0.137 0.000 0.991 158 E CA 1.161 57.549 56.400 -0.020 0.000 0.810 158 E CB -0.206 29.452 29.700 -0.070 0.000 0.742 158 E HN 0.353 nan 8.360 nan 0.000 0.466 159 F N 1.503 121.490 119.950 0.061 0.000 2.154 159 F HA -0.182 4.341 4.527 -0.007 0.000 0.301 159 F C 2.359 178.206 175.800 0.078 0.000 1.087 159 F CA 0.931 58.982 58.000 0.085 0.000 1.274 159 F CB -0.830 38.240 39.000 0.117 0.000 1.009 159 F HN 0.153 nan 8.300 nan 0.000 0.485 160 E N 0.360 120.713 120.200 0.255 0.000 2.265 160 E HA -0.216 4.130 4.350 -0.005 0.000 0.196 160 E C 1.662 178.330 176.600 0.112 0.000 0.996 160 E CA 0.794 57.285 56.400 0.151 0.000 0.832 160 E CB -0.103 29.654 29.700 0.095 0.000 0.756 160 E HN 0.297 nan 8.360 nan 0.000 0.491 161 K N 0.335 120.804 120.400 0.115 0.000 2.589 161 K HA -0.005 4.312 4.320 -0.005 0.000 0.192 161 K C 0.092 176.740 176.600 0.079 0.000 1.029 161 K CA 0.340 56.675 56.287 0.080 0.000 1.031 161 K CB 0.187 32.730 32.500 0.071 0.000 0.821 161 K HN -0.111 nan 8.250 nan 0.000 0.502 162 K N -1.701 118.759 120.400 0.100 0.000 2.587 162 K HA 0.171 4.488 4.320 -0.005 0.000 0.276 162 K C -0.212 176.430 176.600 0.069 0.000 0.956 162 K CA -0.422 55.907 56.287 0.071 0.000 0.857 162 K CB 1.578 34.126 32.500 0.080 0.000 1.431 162 K HN -0.237 nan 8.250 nan 0.000 0.420 163 S N -0.013 115.698 115.700 0.018 0.000 2.388 163 S HA -0.031 4.436 4.470 -0.005 0.000 0.223 163 S C 0.654 175.212 174.600 -0.070 0.000 1.034 163 S CA 1.136 59.351 58.200 0.026 0.000 0.963 163 S CB 0.028 63.216 63.200 -0.020 0.000 0.827 163 S HN 0.793 nan 8.310 nan 0.000 0.481 164 T N 0.282 114.683 114.554 -0.255 0.000 2.940 164 T HA 0.748 5.095 4.350 -0.005 0.000 0.288 164 T C -0.449 174.160 174.700 -0.153 0.000 1.033 164 T CA -0.767 61.077 62.100 -0.427 0.000 1.033 164 T CB 1.789 70.178 68.868 -0.798 0.000 1.079 164 T HN 0.163 nan 8.240 nan 0.000 0.496 165 V N -1.358 118.527 119.914 -0.048 0.000 3.159 165 V HA 0.924 5.041 4.120 -0.005 0.000 0.308 165 V C 0.041 176.128 176.094 -0.012 0.000 1.190 165 V CA -0.732 61.498 62.300 -0.116 0.000 1.037 165 V CB 1.282 32.864 31.823 -0.402 0.000 1.060 165 V HN 1.343 nan 8.190 nan 0.000 0.437 166 T N -1.259 113.297 114.554 0.002 0.000 2.944 166 T HA 0.606 4.953 4.350 -0.005 0.000 0.284 166 T C 1.004 175.754 174.700 0.082 0.000 1.010 166 T CA -0.426 61.692 62.100 0.030 0.000 1.025 166 T CB 1.426 70.313 68.868 0.032 0.000 1.079 166 T HN 0.612 nan 8.240 nan 0.000 0.516 167 I N 0.451 121.067 120.570 0.076 0.000 2.264 167 I HA -0.137 4.030 4.170 -0.005 0.000 0.248 167 I C 2.831 179.070 176.117 0.204 0.000 1.111 167 I CA 1.653 63.044 61.300 0.152 0.000 1.382 167 I CB -0.294 37.784 38.000 0.130 0.000 1.060 167 I HN 0.886 nan 8.210 nan 0.000 0.418 168 E N 1.062 121.347 120.200 0.142 0.000 2.106 168 E HA -0.248 4.099 4.350 -0.005 0.000 0.192 168 E C 1.988 178.686 176.600 0.163 0.000 0.984 168 E CA 1.253 57.734 56.400 0.135 0.000 0.806 168 E CB 0.086 29.843 29.700 0.094 0.000 0.750 168 E HN 0.504 nan 8.360 nan 0.000 0.458 169 E N -0.490 119.825 120.200 0.191 0.000 2.028 169 E HA -0.209 4.138 4.350 -0.005 0.000 0.191 169 E C 1.926 178.759 176.600 0.389 0.000 0.988 169 E CA 1.329 57.901 56.400 0.286 0.000 0.799 169 E CB -0.266 29.614 29.700 0.300 0.000 0.755 169 E HN 0.352 nan 8.360 nan 0.000 0.447 170 Y N 0.703 121.127 120.300 0.206 0.000 2.181 170 Y HA -0.235 4.311 4.550 -0.007 0.000 0.288 170 Y C 2.071 178.092 175.900 0.203 0.000 1.146 170 Y CA 1.378 59.619 58.100 0.235 0.000 1.164 170 Y CB -0.012 38.510 38.460 0.103 0.000 0.982 170 Y HN -0.001 nan 8.280 nan 0.000 0.515 171 M N 0.626 120.283 119.600 0.095 0.000 2.213 171 M HA -0.195 4.282 4.480 -0.005 0.000 0.263 171 M C 2.155 178.423 176.300 -0.052 0.000 1.062 171 M CA 1.648 56.932 55.300 -0.026 0.000 1.105 171 M CB -1.205 31.470 32.600 0.126 0.000 1.385 171 M HN 0.526 nan 8.290 nan 0.000 0.417 172 E N -0.395 119.816 120.200 0.018 0.000 2.152 172 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 172 E C 2.049 178.634 176.600 -0.025 0.000 0.983 172 E CA 0.703 57.113 56.400 0.016 0.000 0.818 172 E CB 0.095 29.827 29.700 0.054 0.000 0.758 172 E HN 0.298 nan 8.360 nan 0.000 0.467 173 M N 0.821 120.395 119.600 -0.042 0.000 2.098 173 M HA -0.095 4.382 4.480 -0.005 0.000 0.262 173 M C 2.192 178.413 176.300 -0.132 0.000 1.072 173 M CA 1.120 56.372 55.300 -0.081 0.000 1.133 173 M CB -0.486 32.108 32.600 -0.011 0.000 1.344 173 M HN 0.262 nan 8.290 nan 0.000 0.414 174 I N 0.640 121.036 120.570 -0.290 0.000 2.361 174 I HA -0.205 3.962 4.170 -0.005 0.000 0.251 174 I C 2.568 178.622 176.117 -0.104 0.000 1.133 174 I CA 1.454 62.606 61.300 -0.246 0.000 1.413 174 I CB -0.541 37.172 38.000 -0.478 0.000 1.073 174 I HN 0.422 nan 8.210 nan 0.000 0.424 175 S N -0.101 115.543 115.700 -0.093 0.000 2.383 175 S HA -0.147 4.320 4.470 -0.005 0.000 0.229 175 S C 2.079 176.681 174.600 0.002 0.000 1.030 175 S CA 1.656 59.839 58.200 -0.029 0.000 1.002 175 S CB -0.730 62.461 63.200 -0.015 0.000 0.829 175 S HN 0.628 nan 8.310 nan 0.000 0.467 176 G N 0.153 108.949 108.800 -0.006 0.000 2.545 176 G HA2 0.055 4.012 3.960 -0.005 0.000 0.212 176 G HA3 0.055 4.012 3.960 -0.005 0.000 0.212 176 G C 1.354 176.271 174.900 0.027 0.000 1.144 176 G CA 0.411 45.521 45.100 0.017 0.000 0.813 176 G HN 0.514 nan 8.290 nan 0.000 0.531 177 K N 0.369 120.774 120.400 0.009 0.000 1.978 177 K HA -0.134 4.183 4.320 -0.005 0.000 0.214 177 K C 2.652 179.297 176.600 0.075 0.000 1.049 177 K CA 2.315 58.619 56.287 0.029 0.000 0.939 177 K CB -0.126 32.386 32.500 0.019 0.000 0.721 177 K HN 0.430 nan 8.250 nan 0.000 0.441 178 T N -3.976 110.630 114.554 0.087 0.000 3.038 178 T HA 0.168 4.515 4.350 -0.005 0.000 0.244 178 T C 2.014 176.806 174.700 0.153 0.000 1.016 178 T CA 0.333 62.523 62.100 0.150 0.000 1.098 178 T CB -0.129 68.843 68.868 0.173 0.000 0.954 178 T HN 0.255 nan 8.240 nan 0.000 0.469 179 G N 1.780 110.630 108.800 0.085 0.000 2.446 179 G HA2 0.001 3.958 3.960 -0.005 0.000 0.217 179 G HA3 0.001 3.958 3.960 -0.005 0.000 0.217 179 G C 1.875 176.849 174.900 0.123 0.000 1.168 179 G CA 1.064 46.210 45.100 0.075 0.000 0.771 179 G HN 0.718 nan 8.290 nan 0.000 0.551 180 A N 0.432 123.312 122.820 0.101 0.000 1.873 180 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 180 A C 2.383 180.038 177.584 0.118 0.000 1.193 180 A CA 1.831 53.927 52.037 0.099 0.000 0.629 180 A CB -0.588 18.462 19.000 0.083 0.000 0.826 180 A HN 0.423 nan 8.150 nan 0.000 0.447 181 L N -2.137 119.163 121.223 0.128 0.000 2.141 181 L HA -0.006 4.330 4.340 -0.005 0.000 0.209 181 L C 2.145 179.057 176.870 0.070 0.000 1.094 181 L CA 1.546 56.445 54.840 0.099 0.000 0.763 181 L CB -0.637 41.485 42.059 0.105 0.000 0.908 181 L HN 0.401 nan 8.230 nan 0.000 0.437 182 F N 0.162 120.115 119.950 0.006 0.000 2.128 182 F HA -0.184 4.340 4.527 -0.006 0.000 0.295 182 F C 2.595 178.417 175.800 0.037 0.000 1.100 182 F CA 1.855 59.849 58.000 -0.011 0.000 1.260 182 F CB -0.131 38.830 39.000 -0.066 0.000 1.009 182 F HN 0.246 nan 8.300 nan 0.000 0.476 183 E N 0.226 120.565 120.200 0.232 0.000 2.085 183 E HA -0.253 4.093 4.350 -0.005 0.000 0.194 183 E C 2.240 178.916 176.600 0.126 0.000 0.994 183 E CA 1.183 57.689 56.400 0.178 0.000 0.801 183 E CB -0.268 29.512 29.700 0.133 0.000 0.743 183 E HN 0.358 nan 8.360 nan 0.000 0.453 184 A N 0.566 123.440 122.820 0.089 0.000 1.933 184 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 184 A C 2.368 179.966 177.584 0.024 0.000 1.175 184 A CA 1.780 53.850 52.037 0.055 0.000 0.628 184 A CB -0.546 18.483 19.000 0.049 0.000 0.814 184 A HN 0.321 nan 8.150 nan 0.000 0.444 185 S N -0.012 115.681 115.700 -0.012 0.000 2.348 185 S HA -0.080 4.387 4.470 -0.005 0.000 0.221 185 S C 2.352 176.947 174.600 -0.009 0.000 1.033 185 S CA 1.375 59.537 58.200 -0.063 0.000 1.010 185 S CB -0.559 62.518 63.200 -0.204 0.000 0.891 185 S HN 0.820 nan 8.310 nan 0.000 0.442 186 A N 1.677 124.542 122.820 0.076 0.000 1.873 186 A HA -0.109 4.208 4.320 -0.005 0.000 0.215 186 A C 2.032 179.649 177.584 0.054 0.000 1.186 186 A CA 1.845 53.940 52.037 0.097 0.000 0.616 186 A CB -0.584 18.582 19.000 0.276 0.000 0.823 186 A HN 0.486 nan 8.150 nan 0.000 0.442 187 K N -0.342 120.104 120.400 0.078 0.000 2.103 187 K HA -0.098 4.219 4.320 -0.005 0.000 0.207 187 K C 1.652 178.272 176.600 0.034 0.000 1.048 187 K CA 1.643 57.968 56.287 0.062 0.000 0.930 187 K CB -0.228 32.315 32.500 0.072 0.000 0.716 187 K HN 0.207 nan 8.250 nan 0.000 0.444 188 V N 0.633 120.560 119.914 0.021 0.000 2.667 188 V HA -0.097 4.020 4.120 -0.005 0.000 0.252 188 V C 2.268 178.356 176.094 -0.009 0.000 1.065 188 V CA 1.810 64.113 62.300 0.006 0.000 1.083 188 V CB -0.260 31.561 31.823 -0.003 0.000 0.692 188 V HN 0.619 nan 8.190 nan 0.000 0.468 189 G N 0.249 109.034 108.800 -0.024 0.000 2.433 189 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.216 189 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.216 189 G C 1.636 176.513 174.900 -0.037 0.000 1.186 189 G CA 0.909 45.979 45.100 -0.050 0.000 0.779 189 G HN 0.538 nan 8.290 nan 0.000 0.543 190 G N 1.300 110.087 108.800 -0.022 0.000 2.545 190 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.217 190 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.217 190 G C 1.778 176.690 174.900 0.019 0.000 1.218 190 G CA 1.009 46.111 45.100 0.003 0.000 0.787 190 G HN 0.412 nan 8.290 nan 0.000 0.571 191 I N 0.854 121.438 120.570 0.023 0.000 2.229 191 I HA -0.238 3.929 4.170 -0.005 0.000 0.250 191 I C 2.452 178.577 176.117 0.014 0.000 1.096 191 I CA 0.909 62.222 61.300 0.022 0.000 1.358 191 I CB -0.224 37.788 38.000 0.021 0.000 1.047 191 I HN 0.135 nan 8.210 nan 0.000 0.422 192 I N 0.252 120.825 120.570 0.004 0.000 2.830 192 I HA -0.104 4.063 4.170 -0.005 0.000 0.263 192 I C 2.060 178.177 176.117 -0.001 0.000 1.230 192 I CA 1.410 62.711 61.300 0.000 0.000 1.480 192 I CB -1.241 36.754 38.000 -0.008 0.000 1.095 192 I HN 0.276 nan 8.210 nan 0.000 0.455 193 G N -1.056 107.745 108.800 0.001 0.000 3.342 193 G HA2 0.153 4.110 3.960 -0.005 0.000 0.252 193 G HA3 0.153 4.110 3.960 -0.005 0.000 0.252 193 G C 0.326 175.242 174.900 0.026 0.000 1.011 193 G CA 0.225 45.326 45.100 0.002 0.000 0.869 193 G HN 0.270 nan 8.290 nan 0.000 0.514 194 T N -0.492 114.086 114.554 0.041 0.000 3.012 194 T HA 0.366 4.713 4.350 -0.005 0.000 0.330 194 T C -1.451 173.275 174.700 0.044 0.000 1.321 194 T CA -0.507 61.636 62.100 0.071 0.000 1.067 194 T CB 1.885 70.852 68.868 0.165 0.000 1.235 194 T HN -0.113 nan 8.240 nan 0.000 0.479 195 D N 2.708 123.118 120.400 0.017 0.000 2.463 195 D HA 0.100 4.737 4.640 -0.005 0.000 0.224 195 D C -0.052 176.217 176.300 -0.052 0.000 1.174 195 D CA -0.161 53.833 54.000 -0.010 0.000 0.829 195 D CB 0.391 41.183 40.800 -0.014 0.000 0.993 195 D HN 0.319 nan 8.370 nan 0.000 0.497 196 N N 1.937 120.586 118.700 -0.084 0.000 2.500 196 N HA -0.022 4.715 4.740 -0.005 0.000 0.236 196 N C 1.009 176.425 175.510 -0.156 0.000 1.022 196 N CA -0.060 52.844 53.050 -0.244 0.000 0.935 196 N CB 0.873 38.947 38.487 -0.688 0.000 1.147 196 N HN -0.137 nan 8.380 nan 0.000 0.512 197 E N 1.695 121.835 120.200 -0.101 0.000 2.396 197 E HA -0.178 4.169 4.350 -0.005 0.000 0.200 197 E C 0.614 177.200 176.600 -0.023 0.000 1.023 197 E CA 0.773 57.151 56.400 -0.038 0.000 0.857 197 E CB 0.386 30.068 29.700 -0.029 0.000 0.775 197 E HN 0.620 nan 8.360 nan 0.000 0.525 198 E N -0.263 119.884 120.200 -0.088 0.000 2.122 198 E HA -0.036 4.311 4.350 -0.005 0.000 0.190 198 E C 1.740 178.415 176.600 0.125 0.000 0.977 198 E CA 0.649 57.036 56.400 -0.022 0.000 0.820 198 E CB -0.202 29.445 29.700 -0.088 0.000 0.770 198 E HN 0.456 nan 8.360 nan 0.000 0.462 199 Y N 0.059 120.358 120.300 -0.002 0.000 2.089 199 Y HA -0.202 4.344 4.550 -0.005 0.000 0.282 199 Y C 2.292 178.192 175.900 -0.000 0.000 1.139 199 Y CA 0.731 58.825 58.100 -0.010 0.000 1.123 199 Y CB -0.198 38.248 38.460 -0.022 0.000 0.980 199 Y HN 0.005 nan 8.280 nan 0.000 0.493 200 I N 0.422 121.106 120.570 0.190 0.000 2.194 200 I HA -0.359 3.808 4.170 -0.005 0.000 0.246 200 I C 2.512 178.690 176.117 0.102 0.000 1.093 200 I CA 1.503 62.871 61.300 0.113 0.000 1.355 200 I CB -0.384 37.663 38.000 0.078 0.000 1.046 200 I HN 0.189 nan 8.210 nan 0.000 0.413 201 K N 0.877 121.334 120.400 0.095 0.000 2.211 201 K HA -0.133 4.184 4.320 -0.005 0.000 0.203 201 K C 2.090 178.754 176.600 0.106 0.000 1.050 201 K CA 1.243 57.583 56.287 0.087 0.000 0.945 201 K CB 0.038 32.578 32.500 0.068 0.000 0.732 201 K HN 0.337 nan 8.250 nan 0.000 0.451 202 A N 0.839 123.732 122.820 0.121 0.000 1.935 202 A HA -0.011 4.306 4.320 -0.005 0.000 0.214 202 A C 2.008 179.677 177.584 0.142 0.000 1.178 202 A CA 0.577 52.688 52.037 0.123 0.000 0.640 202 A CB -0.296 18.773 19.000 0.114 0.000 0.825 202 A HN 0.208 nan 8.150 nan 0.000 0.447 203 L N -0.175 121.114 121.223 0.111 0.000 2.027 203 L HA -0.159 4.178 4.340 -0.005 0.000 0.206 203 L C 2.870 179.879 176.870 0.233 0.000 1.074 203 L CA 1.500 56.409 54.840 0.114 0.000 0.745 203 L CB -0.429 41.653 42.059 0.038 0.000 0.898 203 L HN 0.341 nan 8.230 nan 0.000 0.433 204 S N -0.104 115.700 115.700 0.173 0.000 2.359 204 S HA -0.208 4.259 4.470 -0.005 0.000 0.224 204 S C 2.164 176.874 174.600 0.184 0.000 1.035 204 S CA 1.659 59.960 58.200 0.167 0.000 1.018 204 S CB -0.431 62.839 63.200 0.117 0.000 0.876 204 S HN 0.630 nan 8.310 nan 0.000 0.448 205 S N 0.261 116.066 115.700 0.175 0.000 2.399 205 S HA -0.159 4.308 4.470 -0.005 0.000 0.231 205 S C 1.495 176.205 174.600 0.184 0.000 1.022 205 S CA 0.985 59.275 58.200 0.150 0.000 0.983 205 S CB -0.830 62.448 63.200 0.131 0.000 0.803 205 S HN 0.758 nan 8.310 nan 0.000 0.480 206 W N 2.670 124.000 121.300 0.050 0.000 2.409 206 W HA 0.186 4.843 4.660 -0.005 0.000 0.299 206 W C 2.338 178.907 176.519 0.083 0.000 1.203 206 W CA 1.111 58.487 57.345 0.052 0.000 1.298 206 W CB -0.744 28.743 29.460 0.045 0.000 1.127 206 W HN 0.315 nan 8.180 nan 0.000 0.528 207 G N 0.355 109.383 108.800 0.380 0.000 2.404 207 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.215 207 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.215 207 G C 1.483 176.420 174.900 0.062 0.000 1.174 207 G CA 1.142 46.393 45.100 0.253 0.000 0.780 207 G HN 0.152 nan 8.290 nan 0.000 0.537 208 R N 1.062 121.605 120.500 0.071 0.000 2.080 208 R HA -0.038 4.299 4.340 -0.005 0.000 0.236 208 R C 2.365 178.618 176.300 -0.079 0.000 1.137 208 R CA 1.724 57.838 56.100 0.023 0.000 0.943 208 R CB -0.773 29.554 30.300 0.045 0.000 0.846 208 R HN 0.307 nan 8.270 nan 0.000 0.431 209 N N -0.459 118.166 118.700 -0.125 0.000 2.142 209 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 209 N C 1.704 177.029 175.510 -0.308 0.000 1.023 209 N CA 1.597 54.542 53.050 -0.175 0.000 0.852 209 N CB -0.067 38.329 38.487 -0.152 0.000 0.998 209 N HN 0.073 nan 8.380 nan 0.000 0.424 210 V N 0.989 120.582 119.914 -0.534 0.000 2.307 210 V HA -0.129 3.988 4.120 -0.005 0.000 0.245 210 V C 2.492 178.148 176.094 -0.730 0.000 1.045 210 V CA 1.957 63.836 62.300 -0.702 0.000 1.024 210 V CB -1.132 30.014 31.823 -1.129 0.000 0.651 210 V HN 0.317 nan 8.190 nan 0.000 0.449 211 G N -0.132 108.177 108.800 -0.817 0.000 2.469 211 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.219 211 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.219 211 G C 1.581 176.326 174.900 -0.259 0.000 1.150 211 G CA 1.233 45.868 45.100 -0.775 0.000 0.763 211 G HN 0.484 nan 8.290 nan 0.000 0.561 212 I N 1.087 121.562 120.570 -0.159 0.000 2.233 212 I HA -0.094 4.073 4.170 -0.005 0.000 0.243 212 I C 3.288 179.394 176.117 -0.018 0.000 1.093 212 I CA 0.879 62.150 61.300 -0.049 0.000 1.380 212 I CB -0.231 37.748 38.000 -0.036 0.000 1.067 212 I HN 0.248 nan 8.210 nan 0.000 0.413 213 A N 0.814 123.591 122.820 -0.072 0.000 1.972 213 A HA -0.266 4.051 4.320 -0.005 0.000 0.219 213 A C 2.185 179.784 177.584 0.026 0.000 1.169 213 A CA 1.290 53.305 52.037 -0.036 0.000 0.635 213 A CB -0.949 17.984 19.000 -0.111 0.000 0.810 213 A HN 0.445 nan 8.150 nan 0.000 0.446 214 F N 0.867 120.710 119.950 -0.179 0.000 2.024 214 F HA -0.333 4.190 4.527 -0.006 0.000 0.296 214 F C 2.381 178.190 175.800 0.015 0.000 1.137 214 F CA 2.713 60.637 58.000 -0.127 0.000 1.200 214 F CB -0.843 37.989 39.000 -0.280 0.000 0.954 214 F HN 0.322 nan 8.300 nan 0.000 0.497 215 Q N 0.655 120.355 119.800 -0.168 0.000 2.084 215 Q HA -0.157 4.180 4.340 -0.005 0.000 0.202 215 Q C 2.174 178.119 176.000 -0.093 0.000 0.978 215 Q CA 2.384 58.057 55.803 -0.217 0.000 0.844 215 Q CB -0.679 28.081 28.738 0.036 0.000 0.898 215 Q HN 0.687 nan 8.270 nan 0.000 0.426 216 I N -0.675 119.914 120.570 0.030 0.000 2.208 216 I HA -0.274 3.893 4.170 -0.005 0.000 0.245 216 I C 2.154 178.288 176.117 0.028 0.000 1.097 216 I CA 1.213 62.550 61.300 0.063 0.000 1.363 216 I CB -0.495 37.566 38.000 0.102 0.000 1.051 216 I HN 0.455 nan 8.210 nan 0.000 0.413 217 W N 2.022 123.222 121.300 -0.166 0.000 2.402 217 W HA -0.191 4.466 4.660 -0.005 0.000 0.286 217 W C 1.854 178.249 176.519 -0.207 0.000 1.221 217 W CA 1.304 58.545 57.345 -0.174 0.000 1.257 217 W CB -0.060 29.297 29.460 -0.170 0.000 1.120 217 W HN 0.201 nan 8.180 nan 0.000 0.551 218 D N 0.558 120.832 120.400 -0.211 0.000 2.117 218 D HA -0.173 4.464 4.640 -0.005 0.000 0.198 218 D C 1.561 177.713 176.300 -0.248 0.000 0.982 218 D CA 1.577 55.405 54.000 -0.288 0.000 0.828 218 D CB -0.590 39.981 40.800 -0.381 0.000 0.967 218 D HN 0.073 nan 8.370 nan 0.000 0.464 219 D N -0.128 120.158 120.400 -0.191 0.000 2.144 219 D HA -0.093 4.543 4.640 -0.005 0.000 0.199 219 D C 2.235 178.409 176.300 -0.210 0.000 0.984 219 D CA 0.331 54.240 54.000 -0.152 0.000 0.834 219 D CB -0.210 40.531 40.800 -0.097 0.000 0.955 219 D HN 0.079 nan 8.370 nan 0.000 0.465 220 V N 0.965 120.697 119.914 -0.303 0.000 2.307 220 V HA -0.192 3.925 4.120 -0.005 0.000 0.245 220 V C 2.642 178.470 176.094 -0.443 0.000 1.045 220 V CA 1.066 63.126 62.300 -0.399 0.000 1.024 220 V CB -0.408 31.050 31.823 -0.608 0.000 0.651 220 V HN 0.210 nan 8.190 nan 0.000 0.449 221 L N -0.002 120.893 121.223 -0.547 0.000 2.079 221 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 221 L C 2.306 179.028 176.870 -0.247 0.000 1.081 221 L CA 2.151 56.736 54.840 -0.425 0.000 0.752 221 L CB -0.638 41.179 42.059 -0.403 0.000 0.896 221 L HN 0.446 nan 8.230 nan 0.000 0.433 222 D N -0.291 119.983 120.400 -0.209 0.000 2.263 222 D HA -0.174 4.462 4.640 -0.005 0.000 0.208 222 D C 2.135 178.365 176.300 -0.117 0.000 0.971 222 D CA 0.929 54.848 54.000 -0.135 0.000 0.867 222 D CB 0.216 40.950 40.800 -0.110 0.000 0.929 222 D HN 0.260 nan 8.370 nan 0.000 0.492 223 L N -0.333 120.805 121.223 -0.142 0.000 2.362 223 L HA 0.161 4.498 4.340 -0.005 0.000 0.204 223 L C 1.908 178.709 176.870 -0.115 0.000 1.060 223 L CA 0.391 55.163 54.840 -0.113 0.000 0.827 223 L CB -0.025 41.964 42.059 -0.116 0.000 1.027 223 L HN 0.174 nan 8.230 nan 0.000 0.474 224 I N -3.266 117.212 120.570 -0.153 0.000 4.154 224 I HA 0.400 4.567 4.170 -0.005 0.000 0.334 224 I C 0.840 176.882 176.117 -0.126 0.000 1.371 224 I CA -0.474 60.746 61.300 -0.133 0.000 1.110 224 I CB 0.202 38.111 38.000 -0.152 0.000 1.085 224 I HN -0.082 nan 8.210 nan 0.000 0.398 225 A N 1.627 124.363 122.820 -0.139 0.000 2.401 225 A HA 0.226 4.543 4.320 -0.005 0.000 0.259 225 A C -0.235 177.309 177.584 -0.068 0.000 1.103 225 A CA -0.137 51.836 52.037 -0.106 0.000 0.789 225 A CB 0.042 18.971 19.000 -0.118 0.000 1.035 225 A HN 0.296 nan 8.150 nan 0.000 0.491 226 D N 1.684 122.057 120.400 -0.046 0.000 2.472 226 D HA 0.016 4.653 4.640 -0.005 0.000 0.237 226 D C 1.437 177.720 176.300 -0.028 0.000 1.141 226 D CA 0.240 54.221 54.000 -0.031 0.000 0.875 226 D CB 0.736 41.526 40.800 -0.017 0.000 1.192 226 D HN 0.654 nan 8.370 nan 0.000 0.450 227 E N 3.921 124.105 120.200 -0.026 0.000 2.007 227 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 227 E C 1.627 178.219 176.600 -0.015 0.000 0.999 227 E CA 0.955 57.341 56.400 -0.023 0.000 0.811 227 E CB -0.261 29.427 29.700 -0.021 0.000 0.762 227 E HN 0.512 nan 8.360 nan 0.000 0.450 228 K N 0.927 121.321 120.400 -0.010 0.000 2.090 228 K HA -0.228 4.089 4.320 -0.005 0.000 0.218 228 K C 2.209 178.808 176.600 -0.001 0.000 1.055 228 K CA 1.521 57.805 56.287 -0.004 0.000 0.941 228 K CB -0.336 32.163 32.500 -0.002 0.000 0.722 228 K HN -0.069 nan 8.250 nan 0.000 0.458 229 K N 0.915 121.315 120.400 -0.000 0.000 2.062 229 K HA -0.033 4.284 4.320 -0.005 0.000 0.205 229 K C 2.028 178.630 176.600 0.003 0.000 1.051 229 K CA 0.681 56.972 56.287 0.007 0.000 0.941 229 K CB -0.495 32.011 32.500 0.011 0.000 0.719 229 K HN 0.107 nan 8.250 nan 0.000 0.440 230 L N 0.566 121.783 121.223 -0.010 0.000 2.549 230 L HA 0.005 4.342 4.340 -0.005 0.000 0.229 230 L C 1.031 177.894 176.870 -0.011 0.000 1.158 230 L CA 1.709 56.539 54.840 -0.016 0.000 0.842 230 L CB -0.667 41.372 42.059 -0.034 0.000 0.952 230 L HN 0.515 nan 8.230 nan 0.000 0.452 231 G N -0.483 108.312 108.800 -0.007 0.000 2.212 231 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.266 231 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.266 231 G C 0.461 175.356 174.900 -0.009 0.000 0.978 231 G CA 0.715 45.812 45.100 -0.005 0.000 0.632 231 G HN 0.649 nan 8.290 nan 0.000 0.537 232 K N -0.650 119.741 120.400 -0.015 0.000 2.607 232 K HA 0.570 4.887 4.320 -0.005 0.000 0.287 232 K C -3.396 173.190 176.600 -0.024 0.000 0.996 232 K CA -1.634 54.643 56.287 -0.018 0.000 0.876 232 K CB 1.807 34.296 32.500 -0.018 0.000 1.496 232 K HN -0.045 nan 8.250 nan 0.000 0.415 233 P HA -0.015 nan 4.420 nan 0.000 0.269 233 P C -0.050 177.229 177.300 -0.035 0.000 1.215 233 P CA -0.542 62.541 63.100 -0.028 0.000 0.780 233 P CB 0.401 32.086 31.700 -0.025 0.000 0.898 234 V N -1.739 118.152 119.914 -0.039 0.000 3.003 234 V HA 0.617 4.733 4.120 -0.005 0.000 0.305 234 V C 1.262 177.330 176.094 -0.043 0.000 1.078 234 V CA 0.150 62.421 62.300 -0.048 0.000 1.083 234 V CB -0.250 31.541 31.823 -0.054 0.000 1.039 234 V HN 0.953 nan 8.190 nan 0.000 0.481 235 G N 2.064 110.837 108.800 -0.046 0.000 2.132 235 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.228 235 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.228 235 G C 0.787 175.667 174.900 -0.033 0.000 1.000 235 G CA 0.911 45.991 45.100 -0.033 0.000 0.693 235 G HN 1.913 nan 8.290 nan 0.000 0.515 236 S N -0.638 115.040 115.700 -0.037 0.000 2.447 236 S HA -0.017 4.450 4.470 -0.005 0.000 0.233 236 S C 1.528 176.104 174.600 -0.040 0.000 1.006 236 S CA 1.485 59.662 58.200 -0.039 0.000 0.957 236 S CB 0.055 63.234 63.200 -0.035 0.000 0.773 236 S HN 0.269 nan 8.310 nan 0.000 0.507 237 D N 1.509 121.894 120.400 -0.025 0.000 2.269 237 D HA 0.082 4.719 4.640 -0.005 0.000 0.208 237 D C 1.769 178.076 176.300 0.013 0.000 0.963 237 D CA 0.474 54.471 54.000 -0.005 0.000 0.864 237 D CB -0.113 40.694 40.800 0.012 0.000 0.936 237 D HN 0.358 nan 8.370 nan 0.000 0.505 238 I N 0.633 121.217 120.570 0.024 0.000 2.333 238 I HA -0.101 4.066 4.170 -0.005 0.000 0.246 238 I C 2.233 178.260 176.117 -0.149 0.000 1.106 238 I CA 0.777 62.118 61.300 0.069 0.000 1.411 238 I CB -0.629 37.408 38.000 0.060 0.000 1.082 238 I HN -0.003 nan 8.210 nan 0.000 0.420 239 R N 0.926 121.352 120.500 -0.124 0.000 2.152 239 R HA -0.141 4.196 4.340 -0.005 0.000 0.232 239 R C 2.050 178.225 176.300 -0.208 0.000 1.117 239 R CA 0.906 56.913 56.100 -0.155 0.000 0.981 239 R CB -0.214 30.029 30.300 -0.094 0.000 0.870 239 R HN 0.335 nan 8.270 nan 0.000 0.451 240 K N -0.404 119.883 120.400 -0.188 0.000 2.366 240 K HA 0.007 4.324 4.320 -0.005 0.000 0.198 240 K C 0.735 177.150 176.600 -0.310 0.000 1.044 240 K CA 0.629 56.809 56.287 -0.178 0.000 0.973 240 K CB 0.256 32.702 32.500 -0.090 0.000 0.767 240 K HN 0.340 nan 8.250 nan 0.000 0.475 241 G N 2.479 110.912 108.800 -0.611 0.000 2.295 241 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.287 241 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.287 241 G C -0.322 174.408 174.900 -0.283 0.000 1.055 241 G CA 0.297 44.703 45.100 -1.156 0.000 0.922 241 G HN 0.268 nan 8.290 nan 0.000 0.503 242 K N -0.231 120.164 120.400 -0.008 0.000 2.249 242 K HA 0.396 4.713 4.320 -0.005 0.000 0.280 242 K C 0.222 176.984 176.600 0.269 0.000 1.033 242 K CA -0.667 55.702 56.287 0.136 0.000 0.946 242 K CB 0.311 32.867 32.500 0.094 0.000 1.005 242 K HN 0.002 nan 8.250 nan 0.000 0.469 243 K N 2.791 123.342 120.400 0.252 0.000 2.262 243 K HA 0.082 4.399 4.320 -0.005 0.000 0.288 243 K C -0.183 176.495 176.600 0.129 0.000 1.090 243 K CA -0.055 56.347 56.287 0.192 0.000 0.918 243 K CB 0.962 33.532 32.500 0.117 0.000 1.139 243 K HN 0.676 nan 8.250 nan 0.000 0.462 244 T N -0.756 113.733 114.554 -0.108 0.000 2.905 244 T HA 0.267 4.614 4.350 -0.005 0.000 0.283 244 T C 0.785 174.932 174.700 -0.921 0.000 1.031 244 T CA -0.965 60.876 62.100 -0.431 0.000 1.002 244 T CB 0.713 69.464 68.868 -0.195 0.000 1.200 244 T HN 0.257 nan 8.240 nan 0.000 0.560 245 L N 0.358 120.899 121.223 -1.136 0.000 2.201 245 L HA 0.234 4.571 4.340 -0.005 0.000 0.212 245 L C 2.134 178.871 176.870 -0.222 0.000 1.105 245 L CA 1.294 55.730 54.840 -0.674 0.000 0.775 245 L CB -1.162 40.755 42.059 -0.236 0.000 0.913 245 L HN 0.796 nan 8.230 nan 0.000 0.440 246 I N -1.804 118.642 120.570 -0.207 0.000 2.202 246 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 246 I C 2.271 178.277 176.117 -0.186 0.000 1.091 246 I CA 1.067 62.288 61.300 -0.131 0.000 1.368 246 I CB -0.443 37.469 38.000 -0.146 0.000 1.058 246 I HN 0.024 nan 8.210 nan 0.000 0.410 247 V N 0.980 120.733 119.914 -0.269 0.000 2.515 247 V HA -0.219 3.898 4.120 -0.005 0.000 0.250 247 V C 2.674 178.537 176.094 -0.385 0.000 1.058 247 V CA 1.796 63.836 62.300 -0.433 0.000 1.064 247 V CB -0.838 30.781 31.823 -0.340 0.000 0.675 247 V HN 0.471 nan 8.190 nan 0.000 0.461 248 A N -0.702 121.994 122.820 -0.205 0.000 1.898 248 A HA -0.268 4.049 4.320 -0.005 0.000 0.216 248 A C 2.264 179.785 177.584 -0.104 0.000 1.181 248 A CA 1.823 53.811 52.037 -0.081 0.000 0.620 248 A CB -0.846 18.122 19.000 -0.053 0.000 0.819 248 A HN 0.676 nan 8.150 nan 0.000 0.442 249 H N -1.434 117.498 119.070 -0.229 0.000 2.353 249 H HA -0.170 4.382 4.556 -0.006 0.000 0.300 249 H C 1.945 177.074 175.328 -0.331 0.000 1.090 249 H CA 2.023 57.863 56.048 -0.346 0.000 1.327 249 H CB -0.396 29.085 29.762 -0.467 0.000 1.383 249 H HN 0.513 nan 8.280 nan 0.000 0.508 250 F N 0.687 120.415 119.950 -0.369 0.000 2.102 250 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 250 F C 1.995 177.446 175.800 -0.582 0.000 1.105 250 F CA 1.278 58.938 58.000 -0.565 0.000 1.239 250 F CB -0.633 37.876 39.000 -0.820 0.000 0.991 250 F HN -0.004 nan 8.300 nan 0.000 0.474 251 F N 1.187 120.848 119.950 -0.481 0.000 2.216 251 F HA -0.124 4.399 4.527 -0.007 0.000 0.300 251 F C 2.498 177.982 175.800 -0.527 0.000 1.085 251 F CA 1.532 59.219 58.000 -0.522 0.000 1.326 251 F CB -1.215 37.644 39.000 -0.234 0.000 1.027 251 F HN 0.155 nan 8.300 nan 0.000 0.497 252 E N -0.542 119.476 120.200 -0.302 0.000 2.208 252 E HA -0.120 4.227 4.350 -0.005 0.000 0.193 252 E C 1.731 178.058 176.600 -0.455 0.000 0.988 252 E CA 0.795 56.995 56.400 -0.334 0.000 0.828 252 E CB 0.048 29.554 29.700 -0.324 0.000 0.763 252 E HN 0.279 nan 8.360 nan 0.000 0.478 253 N N -0.660 117.639 118.700 -0.669 0.000 2.273 253 N HA 0.119 4.856 4.740 -0.005 0.000 0.192 253 N C -0.305 174.693 175.510 -0.854 0.000 1.132 253 N CA 0.189 52.847 53.050 -0.654 0.000 0.887 253 N CB 0.900 38.981 38.487 -0.677 0.000 1.048 253 N HN -0.013 nan 8.380 nan 0.000 0.490 254 A N 1.547 123.611 122.820 -1.259 0.000 2.322 254 A HA 0.285 4.601 4.320 -0.005 0.000 0.269 254 A C -0.127 177.069 177.584 -0.647 0.000 1.094 254 A CA -0.436 50.682 52.037 -1.532 0.000 0.807 254 A CB 0.238 18.007 19.000 -2.052 0.000 1.047 254 A HN 0.259 nan 8.150 nan 0.000 0.487 255 D N 0.417 120.640 120.400 -0.295 0.000 2.377 255 D HA 0.189 4.826 4.640 -0.005 0.000 0.245 255 D C 0.713 176.952 176.300 -0.103 0.000 1.196 255 D CA -0.433 53.498 54.000 -0.116 0.000 0.962 255 D CB 0.521 41.329 40.800 0.014 0.000 1.127 255 D HN 0.413 nan 8.370 nan 0.000 0.471 256 E N 0.170 120.332 120.200 -0.064 0.000 2.097 256 E HA -0.249 4.098 4.350 -0.005 0.000 0.196 256 E C 1.637 178.245 176.600 0.015 0.000 1.000 256 E CA 1.105 57.483 56.400 -0.036 0.000 0.804 256 E CB -0.213 29.470 29.700 -0.028 0.000 0.740 256 E HN 0.621 nan 8.360 nan 0.000 0.454 257 K N 0.544 120.965 120.400 0.034 0.000 2.032 257 K HA -0.184 4.133 4.320 -0.005 0.000 0.209 257 K C 1.598 178.267 176.600 0.115 0.000 1.048 257 K CA 1.744 58.071 56.287 0.065 0.000 0.927 257 K CB 0.039 32.576 32.500 0.061 0.000 0.712 257 K HN -0.003 nan 8.250 nan 0.000 0.441 258 D N 0.563 121.047 120.400 0.140 0.000 2.117 258 D HA -0.124 4.513 4.640 -0.005 0.000 0.198 258 D C 1.856 178.365 176.300 0.348 0.000 0.982 258 D CA 0.929 55.080 54.000 0.252 0.000 0.828 258 D CB -0.059 40.937 40.800 0.328 0.000 0.967 258 D HN 0.205 nan 8.370 nan 0.000 0.464 259 K N 0.391 120.911 120.400 0.199 0.000 2.034 259 K HA -0.184 4.133 4.320 -0.005 0.000 0.214 259 K C 2.087 178.895 176.600 0.348 0.000 1.051 259 K CA 1.184 57.637 56.287 0.277 0.000 0.931 259 K CB -0.034 32.485 32.500 0.032 0.000 0.715 259 K HN 0.148 nan 8.250 nan 0.000 0.446 260 Q N 0.106 120.024 119.800 0.197 0.000 2.119 260 Q HA -0.140 4.197 4.340 -0.005 0.000 0.201 260 Q C 2.109 178.217 176.000 0.180 0.000 0.972 260 Q CA 1.159 57.054 55.803 0.154 0.000 0.847 260 Q CB -0.281 28.509 28.738 0.088 0.000 0.903 260 Q HN 0.142 nan 8.270 nan 0.000 0.433 261 R N 0.518 121.140 120.500 0.203 0.000 2.073 261 R HA -0.072 4.265 4.340 -0.005 0.000 0.229 261 R C 1.933 178.364 176.300 0.218 0.000 1.120 261 R CA 0.892 57.099 56.100 0.178 0.000 0.967 261 R CB -0.999 29.401 30.300 0.166 0.000 0.862 261 R HN 0.207 nan 8.270 nan 0.000 0.436 262 F N 0.397 120.433 119.950 0.143 0.000 2.161 262 F HA -0.120 4.404 4.527 -0.004 0.000 0.300 262 F C 1.695 177.592 175.800 0.161 0.000 1.089 262 F CA 1.478 59.527 58.000 0.081 0.000 1.282 262 F CB -0.160 38.871 39.000 0.051 0.000 1.010 262 F HN 0.043 nan 8.300 nan 0.000 0.485 263 L N -0.224 121.182 121.223 0.305 0.000 2.156 263 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 263 L C 2.461 179.405 176.870 0.123 0.000 1.095 263 L CA 1.110 56.096 54.840 0.242 0.000 0.770 263 L CB -0.526 41.679 42.059 0.243 0.000 0.914 263 L HN 0.091 nan 8.230 nan 0.000 0.439 264 K N 0.588 121.039 120.400 0.086 0.000 2.026 264 K HA -0.144 4.173 4.320 -0.005 0.000 0.208 264 K C 1.568 178.168 176.600 0.000 0.000 1.048 264 K CA 1.516 57.828 56.287 0.042 0.000 0.929 264 K CB -0.113 32.413 32.500 0.043 0.000 0.713 264 K HN 0.407 nan 8.250 nan 0.000 0.439 265 I N -2.001 118.548 120.570 -0.035 0.000 3.864 265 I HA 0.225 4.392 4.170 -0.005 0.000 0.326 265 I C -0.391 175.645 176.117 -0.135 0.000 1.444 265 I CA -0.498 60.755 61.300 -0.078 0.000 1.195 265 I CB -0.096 37.862 38.000 -0.069 0.000 1.124 265 I HN -0.189 nan 8.210 nan 0.000 0.407 266 F N 2.500 122.248 119.950 -0.338 0.000 2.449 266 F HA 0.679 5.205 4.527 -0.001 0.000 0.342 266 F C 1.089 176.780 175.800 -0.183 0.000 1.127 266 F CA -0.691 57.067 58.000 -0.404 0.000 0.975 266 F CB 1.394 40.046 39.000 -0.579 0.000 1.146 266 F HN 0.280 nan 8.300 nan 0.000 0.444 267 G N 4.244 112.573 108.800 -0.785 0.000 2.249 267 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.273 267 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.273 267 G C 0.242 174.975 174.900 -0.279 0.000 1.036 267 G CA 0.645 45.386 45.100 -0.598 0.000 0.824 267 G HN 0.819 nan 8.290 nan 0.000 0.504 283 I N -0.363 120.196 120.570 -0.020 0.000 2.617 283 I HA 0.048 4.215 4.170 -0.005 0.000 0.256 283 I C 1.850 177.952 176.117 -0.024 0.000 1.167 283 I CA 0.810 62.095 61.300 -0.025 0.000 1.469 283 I CB -0.222 37.760 38.000 -0.029 0.000 1.098 283 I HN 0.015 nan 8.210 nan 0.000 0.436 284 K N 1.370 121.758 120.400 -0.020 0.000 2.063 284 K HA -0.158 4.159 4.320 -0.005 0.000 0.208 284 K C 2.412 179.002 176.600 -0.017 0.000 1.048 284 K CA 1.830 58.106 56.287 -0.019 0.000 0.928 284 K CB -0.380 32.111 32.500 -0.016 0.000 0.713 284 K HN 0.359 nan 8.250 nan 0.000 0.442 285 S N 1.053 116.744 115.700 -0.014 0.000 2.368 285 S HA -0.153 4.314 4.470 -0.005 0.000 0.224 285 S C 1.497 176.091 174.600 -0.010 0.000 1.029 285 S CA 1.454 59.648 58.200 -0.010 0.000 0.988 285 S CB -0.219 62.977 63.200 -0.007 0.000 0.838 285 S HN 0.193 nan 8.310 nan 0.000 0.462 286 D N 0.700 121.091 120.400 -0.015 0.000 2.144 286 D HA -0.032 4.605 4.640 -0.005 0.000 0.200 286 D C 2.130 178.415 176.300 -0.024 0.000 0.978 286 D CA 0.875 54.864 54.000 -0.019 0.000 0.833 286 D CB -0.560 40.224 40.800 -0.028 0.000 0.961 286 D HN 0.282 nan 8.370 nan 0.000 0.470 287 V N 1.390 121.288 119.914 -0.027 0.000 2.287 287 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 287 V C 2.527 178.611 176.094 -0.017 0.000 1.053 287 V CA 1.600 63.884 62.300 -0.027 0.000 1.027 287 V CB -0.406 31.400 31.823 -0.029 0.000 0.646 287 V HN 0.181 nan 8.190 nan 0.000 0.447 288 M N -0.237 119.354 119.600 -0.015 0.000 2.175 288 M HA -0.197 4.280 4.480 -0.005 0.000 0.264 288 M C 2.218 178.516 176.300 -0.002 0.000 1.063 288 M CA 2.152 57.445 55.300 -0.012 0.000 1.119 288 M CB -0.231 32.361 32.600 -0.013 0.000 1.377 288 M HN 0.451 nan 8.290 nan 0.000 0.415 289 E N -0.021 120.182 120.200 0.004 0.000 2.204 289 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 289 E C 1.655 178.280 176.600 0.042 0.000 0.990 289 E CA 1.249 57.661 56.400 0.021 0.000 0.821 289 E CB -0.043 29.671 29.700 0.024 0.000 0.750 289 E HN 0.633 nan 8.360 nan 0.000 0.477 290 A N 0.843 123.686 122.820 0.038 0.000 1.898 290 A HA -0.031 4.286 4.320 -0.005 0.000 0.214 290 A C 2.114 179.742 177.584 0.073 0.000 1.183 290 A CA 0.779 52.876 52.037 0.102 0.000 0.622 290 A CB -0.357 18.645 19.000 0.004 0.000 0.824 290 A HN 0.315 nan 8.150 nan 0.000 0.444 291 I N -0.078 120.501 120.570 0.014 0.000 2.394 291 I HA -0.189 3.978 4.170 -0.005 0.000 0.251 291 I C 1.566 177.658 176.117 -0.042 0.000 1.136 291 I CA 1.121 62.405 61.300 -0.028 0.000 1.425 291 I CB -0.337 37.643 38.000 -0.033 0.000 1.079 291 I HN 0.230 nan 8.210 nan 0.000 0.425 292 D N 0.894 121.282 120.400 -0.020 0.000 2.144 292 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 292 D C 2.351 178.645 176.300 -0.010 0.000 0.978 292 D CA 1.106 55.096 54.000 -0.016 0.000 0.833 292 D CB -0.137 40.661 40.800 -0.003 0.000 0.961 292 D HN 0.285 nan 8.370 nan 0.000 0.470 293 L N 0.283 121.503 121.223 -0.005 0.000 2.083 293 L HA -0.126 4.210 4.340 -0.005 0.000 0.209 293 L C 2.445 179.317 176.870 0.003 0.000 1.083 293 L CA 0.608 55.466 54.840 0.031 0.000 0.752 293 L CB -0.207 41.840 42.059 -0.019 0.000 0.899 293 L HN 0.059 nan 8.230 nan 0.000 0.433 294 L N -0.687 120.407 121.223 -0.216 0.000 2.093 294 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 294 L C 2.521 179.406 176.870 0.024 0.000 1.085 294 L CA 1.242 55.974 54.840 -0.179 0.000 0.755 294 L CB -0.422 41.472 42.059 -0.276 0.000 0.904 294 L HN 0.194 nan 8.230 nan 0.000 0.435 295 K N 0.293 120.685 120.400 -0.014 0.000 2.103 295 K HA -0.187 4.130 4.320 -0.005 0.000 0.204 295 K C 2.102 178.691 176.600 -0.017 0.000 1.052 295 K CA 0.899 57.177 56.287 -0.015 0.000 0.945 295 K CB -0.043 32.436 32.500 -0.036 0.000 0.722 295 K HN 0.124 nan 8.250 nan 0.000 0.443 296 K N 0.308 120.681 120.400 -0.044 0.000 2.127 296 K HA -0.200 4.117 4.320 -0.005 0.000 0.208 296 K C 0.815 177.211 176.600 -0.340 0.000 1.047 296 K CA 1.628 57.784 56.287 -0.218 0.000 0.927 296 K CB -0.021 32.297 32.500 -0.303 0.000 0.716 296 K HN 0.183 nan 8.250 nan 0.000 0.450 297 Y N -0.834 119.501 120.300 0.059 0.000 2.555 297 Y HA 0.253 4.800 4.550 -0.005 0.000 0.259 297 Y C 1.154 177.130 175.900 0.127 0.000 1.179 297 Y CA 0.140 58.286 58.100 0.077 0.000 1.230 297 Y CB 1.109 39.609 38.460 0.067 0.000 1.146 297 Y HN 0.284 nan 8.280 nan 0.000 0.526 298 G N -0.552 108.332 108.800 0.140 0.000 2.168 298 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.263 298 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.263 298 G C 1.378 176.242 174.900 -0.061 0.000 0.977 298 G CA 0.762 45.894 45.100 0.054 0.000 0.659 298 G HN 0.384 nan 8.290 nan 0.000 0.533 299 S N -0.109 115.582 115.700 -0.015 0.000 2.365 299 S HA -0.107 4.360 4.470 -0.005 0.000 0.225 299 S C 2.381 176.900 174.600 -0.134 0.000 1.039 299 S CA 1.467 59.563 58.200 -0.174 0.000 1.033 299 S CB -0.204 63.053 63.200 0.095 0.000 0.887 299 S HN 0.575 nan 8.310 nan 0.000 0.447 300 I N 1.443 121.960 120.570 -0.088 0.000 2.142 300 I HA -0.201 3.965 4.170 -0.005 0.000 0.240 300 I C 2.472 178.539 176.117 -0.084 0.000 1.078 300 I CA 1.387 62.628 61.300 -0.098 0.000 1.343 300 I CB -0.525 37.411 38.000 -0.107 0.000 1.046 300 I HN 0.279 nan 8.210 nan 0.000 0.405 301 D N 0.282 120.645 120.400 -0.063 0.000 2.133 301 D HA -0.270 4.366 4.640 -0.005 0.000 0.195 301 D C 2.062 178.337 176.300 -0.041 0.000 0.997 301 D CA 1.605 55.582 54.000 -0.039 0.000 0.840 301 D CB -0.079 40.710 40.800 -0.018 0.000 0.947 301 D HN 0.349 nan 8.370 nan 0.000 0.452 302 Y N 1.475 121.648 120.300 -0.213 0.000 2.053 302 Y HA -0.293 4.254 4.550 -0.006 0.000 0.277 302 Y C 2.232 178.045 175.900 -0.145 0.000 1.159 302 Y CA 2.494 60.444 58.100 -0.250 0.000 1.125 302 Y CB -0.660 37.418 38.460 -0.636 0.000 0.969 302 Y HN -0.016 nan 8.280 nan 0.000 0.492 303 A N 0.624 123.361 122.820 -0.139 0.000 1.933 303 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 303 A C 2.423 179.944 177.584 -0.105 0.000 1.175 303 A CA 1.936 53.878 52.037 -0.157 0.000 0.628 303 A CB -1.559 17.414 19.000 -0.045 0.000 0.814 303 A HN 0.699 nan 8.150 nan 0.000 0.444 304 A N -0.371 122.421 122.820 -0.046 0.000 1.902 304 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 304 A C 1.936 179.571 177.584 0.084 0.000 1.181 304 A CA 1.879 53.987 52.037 0.119 0.000 0.623 304 A CB -0.407 18.657 19.000 0.107 0.000 0.818 304 A HN 0.418 nan 8.150 nan 0.000 0.443 305 E N -0.006 120.163 120.200 -0.052 0.000 2.072 305 E HA -0.113 4.233 4.350 -0.005 0.000 0.191 305 E C 1.989 178.510 176.600 -0.132 0.000 0.985 305 E CA 0.664 57.013 56.400 -0.085 0.000 0.801 305 E CB -0.446 29.186 29.700 -0.113 0.000 0.750 305 E HN 0.518 nan 8.360 nan 0.000 0.452 306 I N 1.167 121.591 120.570 -0.243 0.000 2.163 306 I HA -0.240 3.927 4.170 -0.005 0.000 0.243 306 I C 2.252 178.309 176.117 -0.100 0.000 1.085 306 I CA 1.272 62.443 61.300 -0.215 0.000 1.347 306 I CB -1.490 36.325 38.000 -0.307 0.000 1.044 306 I HN -0.026 nan 8.210 nan 0.000 0.408 307 A N 0.567 123.358 122.820 -0.049 0.000 1.877 307 A HA -0.247 4.070 4.320 -0.005 0.000 0.216 307 A C 2.396 179.931 177.584 -0.082 0.000 1.186 307 A CA 1.886 53.914 52.037 -0.015 0.000 0.620 307 A CB -0.555 18.520 19.000 0.125 0.000 0.822 307 A HN 0.323 nan 8.150 nan 0.000 0.443 308 K N -0.315 120.034 120.400 -0.084 0.000 2.057 308 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 308 K C 1.641 178.188 176.600 -0.088 0.000 1.049 308 K CA 1.555 57.769 56.287 -0.121 0.000 0.931 308 K CB -0.186 32.258 32.500 -0.094 0.000 0.714 308 K HN 0.426 nan 8.250 nan 0.000 0.440 309 D N 0.462 120.820 120.400 -0.070 0.000 2.104 309 D HA -0.170 4.467 4.640 -0.005 0.000 0.194 309 D C 1.823 178.093 176.300 -0.051 0.000 0.994 309 D CA 1.377 55.346 54.000 -0.053 0.000 0.830 309 D CB -0.109 40.660 40.800 -0.050 0.000 0.959 309 D HN 0.186 nan 8.370 nan 0.000 0.452 310 M N -0.049 119.513 119.600 -0.064 0.000 2.149 310 M HA -0.146 4.331 4.480 -0.005 0.000 0.261 310 M C 1.878 178.122 176.300 -0.094 0.000 1.064 310 M CA 0.764 56.022 55.300 -0.071 0.000 1.102 310 M CB 0.029 32.581 32.600 -0.080 0.000 1.369 310 M HN 0.013 nan 8.290 nan 0.000 0.408 311 I N 0.286 120.790 120.570 -0.110 0.000 2.202 311 I HA -0.234 3.933 4.170 -0.005 0.000 0.242 311 I C 2.330 178.423 176.117 -0.041 0.000 1.091 311 I CA 1.487 62.718 61.300 -0.115 0.000 1.368 311 I CB -1.169 36.746 38.000 -0.141 0.000 1.058 311 I HN 0.211 nan 8.210 nan 0.000 0.410 312 K N 0.904 121.285 120.400 -0.032 0.000 2.026 312 K HA -0.207 4.110 4.320 -0.005 0.000 0.208 312 K C 2.036 178.652 176.600 0.027 0.000 1.048 312 K CA 1.212 57.500 56.287 0.002 0.000 0.929 312 K CB -0.444 32.051 32.500 -0.008 0.000 0.713 312 K HN 0.174 nan 8.250 nan 0.000 0.439 313 K N 1.287 121.695 120.400 0.013 0.000 2.097 313 K HA -0.059 4.258 4.320 -0.005 0.000 0.206 313 K C 1.904 178.546 176.600 0.070 0.000 1.049 313 K CA 1.498 57.805 56.287 0.032 0.000 0.933 313 K CB -0.367 32.142 32.500 0.016 0.000 0.717 313 K HN 0.071 nan 8.250 nan 0.000 0.442 314 A N 1.144 123.998 122.820 0.058 0.000 1.858 314 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 314 A C 1.950 179.778 177.584 0.407 0.000 1.190 314 A CA 1.936 54.062 52.037 0.148 0.000 0.617 314 A CB -0.837 18.069 19.000 -0.157 0.000 0.827 314 A HN 0.460 nan 8.150 nan 0.000 0.443 315 N N -0.008 118.886 118.700 0.324 0.000 2.142 315 N HA -0.153 4.584 4.740 -0.005 0.000 0.186 315 N C 1.634 177.233 175.510 0.148 0.000 1.023 315 N CA 1.423 54.640 53.050 0.277 0.000 0.852 315 N CB -0.502 38.104 38.487 0.199 0.000 0.998 315 N HN 0.824 nan 8.380 nan 0.000 0.424 316 E N 0.472 120.739 120.200 0.112 0.000 2.515 316 E HA -0.025 4.322 4.350 -0.005 0.000 0.201 316 E C 0.898 177.545 176.600 0.078 0.000 1.071 316 E CA 0.531 56.975 56.400 0.073 0.000 0.880 316 E CB 0.077 29.810 29.700 0.055 0.000 0.828 316 E HN 0.279 nan 8.360 nan 0.000 0.540 317 A N 0.388 123.275 122.820 0.112 0.000 2.229 317 A HA 0.232 4.549 4.320 -0.005 0.000 0.211 317 A C 1.844 179.476 177.584 0.080 0.000 1.193 317 A CA -0.306 51.795 52.037 0.107 0.000 0.879 317 A CB 0.155 19.243 19.000 0.147 0.000 0.911 317 A HN 0.302 nan 8.150 nan 0.000 0.492 318 L N -1.126 120.129 121.223 0.053 0.000 2.509 318 L HA 0.100 4.437 4.340 -0.005 0.000 0.222 318 L C 2.352 179.192 176.870 -0.050 0.000 1.123 318 L CA 0.204 55.014 54.840 -0.050 0.000 0.856 318 L CB -0.237 41.733 42.059 -0.148 0.000 0.985 318 L HN 0.363 nan 8.230 nan 0.000 0.456 319 R N 0.444 120.942 120.500 -0.003 0.000 2.154 319 R HA -0.208 4.129 4.340 -0.005 0.000 0.248 319 R C 2.041 178.340 176.300 -0.001 0.000 1.155 319 R CA 1.390 57.490 56.100 -0.001 0.000 0.979 319 R CB -0.061 30.251 30.300 0.021 0.000 0.869 319 R HN 0.206 nan 8.270 nan 0.000 0.452 320 I N 0.507 121.089 120.570 0.020 0.000 2.493 320 I HA -0.147 4.020 4.170 -0.005 0.000 0.254 320 I C 0.691 176.836 176.117 0.046 0.000 1.160 320 I CA 0.734 62.074 61.300 0.067 0.000 1.445 320 I CB -0.795 37.277 38.000 0.119 0.000 1.086 320 I HN 0.054 nan 8.210 nan 0.000 0.433 321 L N 1.109 122.266 121.223 -0.110 0.000 2.439 321 L HA 0.246 4.583 4.340 -0.005 0.000 0.261 321 L C -1.873 174.885 176.870 -0.187 0.000 1.153 321 L CA -1.196 53.451 54.840 -0.322 0.000 0.808 321 L CB -0.605 41.200 42.059 -0.424 0.000 1.126 321 L HN -0.089 nan 8.230 nan 0.000 0.460 322 P HA 0.049 nan 4.420 nan 0.000 0.272 322 P C -0.990 176.244 177.300 -0.109 0.000 1.240 322 P CA -0.526 62.510 63.100 -0.107 0.000 0.791 322 P CB 0.367 32.016 31.700 -0.084 0.000 0.978 323 K N 1.815 122.173 120.400 -0.071 0.000 2.349 323 K HA 0.281 4.598 4.320 -0.005 0.000 0.288 323 K C -0.342 176.216 176.600 -0.070 0.000 1.058 323 K CA 0.320 56.567 56.287 -0.067 0.000 0.953 323 K CB -0.196 32.278 32.500 -0.044 0.000 0.997 323 K HN 0.673 nan 8.250 nan 0.000 0.477 324 S N 3.149 118.799 115.700 -0.083 0.000 2.671 324 S HA 0.396 4.863 4.470 -0.005 0.000 0.277 324 S C 0.342 174.898 174.600 -0.072 0.000 1.165 324 S CA -0.973 57.181 58.200 -0.077 0.000 0.822 324 S CB 1.369 64.510 63.200 -0.098 0.000 1.150 324 S HN 0.501 nan 8.310 nan 0.000 0.479 325 K N 0.146 120.510 120.400 -0.060 0.000 2.366 325 K HA 0.133 4.450 4.320 -0.005 0.000 0.198 325 K C 1.987 178.551 176.600 -0.061 0.000 1.044 325 K CA 0.949 57.208 56.287 -0.047 0.000 0.973 325 K CB -0.482 32.000 32.500 -0.029 0.000 0.767 325 K HN 0.662 nan 8.250 nan 0.000 0.475 326 A N 1.863 124.625 122.820 -0.098 0.000 1.854 326 A HA -0.144 4.173 4.320 -0.005 0.000 0.214 326 A C 2.202 179.679 177.584 -0.179 0.000 1.192 326 A CA 1.019 52.968 52.037 -0.147 0.000 0.611 326 A CB -0.423 18.472 19.000 -0.176 0.000 0.832 326 A HN 0.157 nan 8.150 nan 0.000 0.442 327 R N -1.051 119.339 120.500 -0.184 0.000 2.127 327 R HA -0.207 4.130 4.340 -0.005 0.000 0.238 327 R C 2.039 178.255 176.300 -0.140 0.000 1.134 327 R CA 2.084 58.061 56.100 -0.205 0.000 0.975 327 R CB -0.387 29.803 30.300 -0.183 0.000 0.865 327 R HN 0.481 nan 8.270 nan 0.000 0.447 328 M N 1.542 121.090 119.600 -0.086 0.000 2.065 328 M HA -0.161 4.316 4.480 -0.005 0.000 0.259 328 M C 1.269 177.569 176.300 0.000 0.000 1.069 328 M CA 1.903 57.182 55.300 -0.034 0.000 1.110 328 M CB -0.544 32.042 32.600 -0.023 0.000 1.328 328 M HN 0.051 nan 8.290 nan 0.000 0.405 329 D N -0.079 120.326 120.400 0.008 0.000 2.123 329 D HA -0.148 4.489 4.640 -0.005 0.000 0.196 329 D C 2.144 178.510 176.300 0.111 0.000 0.992 329 D CA 1.505 55.561 54.000 0.092 0.000 0.833 329 D CB -0.430 40.480 40.800 0.183 0.000 0.954 329 D HN 0.418 nan 8.370 nan 0.000 0.455 330 L N 0.679 121.881 121.223 -0.036 0.000 2.191 330 L HA -0.128 4.209 4.340 -0.005 0.000 0.212 330 L C 2.292 179.230 176.870 0.112 0.000 1.103 330 L CA 0.991 55.756 54.840 -0.124 0.000 0.769 330 L CB -0.252 41.403 42.059 -0.673 0.000 0.908 330 L HN 0.012 nan 8.230 nan 0.000 0.438 331 E N -0.062 120.179 120.200 0.068 0.000 2.086 331 E HA -0.102 4.245 4.350 -0.005 0.000 0.190 331 E C 2.386 179.105 176.600 0.198 0.000 0.975 331 E CA 0.558 57.054 56.400 0.160 0.000 0.813 331 E CB 0.109 29.854 29.700 0.074 0.000 0.768 331 E HN 0.429 nan 8.360 nan 0.000 0.457 332 L N 0.699 122.022 121.223 0.167 0.000 2.017 332 L HA -0.192 4.144 4.340 -0.005 0.000 0.208 332 L C 2.583 179.552 176.870 0.164 0.000 1.073 332 L CA 0.545 55.508 54.840 0.205 0.000 0.745 332 L CB -0.361 41.809 42.059 0.185 0.000 0.894 332 L HN 0.211 nan 8.230 nan 0.000 0.432 333 L N 0.403 121.732 121.223 0.176 0.000 1.990 333 L HA -0.219 4.118 4.340 -0.005 0.000 0.213 333 L C 2.665 179.682 176.870 0.245 0.000 1.072 333 L CA 2.201 57.166 54.840 0.209 0.000 0.755 333 L CB -0.777 41.498 42.059 0.360 0.000 0.889 333 L HN 0.174 nan 8.230 nan 0.000 0.432 334 A N -0.988 122.022 122.820 0.317 0.000 1.940 334 A HA -0.284 4.032 4.320 -0.005 0.000 0.219 334 A C 2.481 180.095 177.584 0.050 0.000 1.176 334 A CA 2.149 54.279 52.037 0.155 0.000 0.631 334 A CB -0.636 18.525 19.000 0.270 0.000 0.814 334 A HN 0.521 nan 8.150 nan 0.000 0.446 335 K N -1.851 118.615 120.400 0.109 0.000 2.103 335 K HA -0.076 4.241 4.320 -0.005 0.000 0.204 335 K C 1.756 178.371 176.600 0.024 0.000 1.052 335 K CA 1.249 57.575 56.287 0.065 0.000 0.945 335 K CB -0.244 32.350 32.500 0.156 0.000 0.722 335 K HN 0.474 nan 8.250 nan 0.000 0.443 336 F N 1.572 121.418 119.950 -0.174 0.000 2.113 336 F HA -0.105 4.419 4.527 -0.006 0.000 0.297 336 F C 1.704 177.383 175.800 -0.202 0.000 1.103 336 F CA 1.177 58.956 58.000 -0.368 0.000 1.248 336 F CB -0.176 38.380 39.000 -0.740 0.000 0.999 336 F HN -0.083 nan 8.300 nan 0.000 0.475 337 I N -0.315 120.176 120.570 -0.132 0.000 2.623 337 I HA -0.235 3.932 4.170 -0.005 0.000 0.261 337 I C 1.890 177.722 176.117 -0.475 0.000 1.204 337 I CA 1.107 62.299 61.300 -0.180 0.000 1.444 337 I CB -0.202 37.802 38.000 0.008 0.000 1.094 337 I HN 0.184 nan 8.210 nan 0.000 0.451 338 V N -0.939 118.578 119.914 -0.661 0.000 3.477 338 V HA 0.122 4.239 4.120 -0.005 0.000 0.297 338 V C 1.467 176.760 176.094 -1.335 0.000 1.433 338 V CA 0.459 61.994 62.300 -1.275 0.000 1.052 338 V CB 0.197 31.515 31.823 -0.841 0.000 0.895 338 V HN 0.289 nan 8.190 nan 0.000 0.438 339 E N 0.394 120.201 120.200 -0.656 0.000 2.447 339 E HA 0.153 4.499 4.350 -0.005 0.000 0.204 339 E C 0.992 177.550 176.600 -0.071 0.000 0.977 339 E CA -0.335 55.899 56.400 -0.278 0.000 0.950 339 E CB 0.507 30.167 29.700 -0.066 0.000 0.975 339 E HN 0.653 nan 8.360 nan 0.000 0.496 340 R N 1.469 121.817 120.500 -0.253 0.000 2.863 340 R HA 0.189 4.525 4.340 -0.005 0.000 0.273 340 R C 0.202 176.614 176.300 0.186 0.000 1.057 340 R CA 0.042 56.059 56.100 -0.137 0.000 1.191 340 R CB 0.525 30.497 30.300 -0.546 0.000 1.104 340 R HN -0.115 nan 8.270 nan 0.000 0.519 341 E N 0.000 120.270 120.200 0.117 0.000 2.725 341 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 341 E CA 0.000 56.454 56.400 0.090 0.000 0.976 341 E CB 0.000 29.740 29.700 0.067 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440