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 3c2r_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNL XXXXXXLCDD IDIYSTSSIH QGTPVIDFSL KLAH 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 0.000 177.106 177.300 -0.323 0.000 1.155 2 P CA 0.000 62.984 63.100 -0.193 0.000 0.800 2 P CB 0.000 31.593 31.700 -0.179 0.000 0.726 3 V N 2.486 122.163 119.914 -0.395 0.000 2.398 3 V HA 0.195 4.316 4.120 0.002 0.000 0.286 3 V C 1.348 177.245 176.094 -0.328 0.000 1.026 3 V CA -0.415 61.603 62.300 -0.470 0.000 0.868 3 V CB 1.182 32.569 31.823 -0.727 0.000 0.982 3 V HN 0.638 nan 8.190 nan 0.000 0.443 4 Y N 2.377 122.587 120.300 -0.149 0.000 2.151 4 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 4 Y C 2.447 178.379 175.900 0.054 0.000 1.166 4 Y CA 1.939 59.979 58.100 -0.100 0.000 1.163 4 Y CB 0.157 38.487 38.460 -0.216 0.000 0.974 4 Y HN 0.812 nan 8.280 nan 0.000 0.511 5 E N -0.271 120.056 120.200 0.211 0.000 2.463 5 E HA -0.226 4.124 4.350 0.002 0.000 0.201 5 E C 0.885 177.582 176.600 0.162 0.000 1.045 5 E CA 1.323 57.817 56.400 0.157 0.000 0.872 5 E CB -0.609 29.118 29.700 0.046 0.000 0.797 5 E HN 0.658 nan 8.360 nan 0.000 0.538 6 H N -0.066 119.022 119.070 0.030 0.000 2.547 6 H HA 0.124 4.681 4.556 0.001 0.000 0.266 6 H C 1.593 176.920 175.328 -0.002 0.000 0.988 6 H CA -0.055 55.993 56.048 -0.001 0.000 1.147 6 H CB 0.296 30.056 29.762 -0.004 0.000 1.365 6 H HN 0.213 nan 8.280 nan 0.000 0.589 7 L N 0.539 121.849 121.223 0.146 0.000 2.313 7 L HA 0.004 4.345 4.340 0.002 0.000 0.214 7 L C 0.341 177.188 176.870 -0.037 0.000 1.119 7 L CA 0.347 55.238 54.840 0.086 0.000 0.809 7 L CB 0.206 42.364 42.059 0.164 0.000 0.933 7 L HN 0.185 nan 8.230 nan 0.000 0.449 8 L N 2.376 123.499 121.223 -0.166 0.000 2.281 8 L HA 0.254 4.595 4.340 0.002 0.000 0.285 8 L C -1.814 174.980 176.870 -0.127 0.000 1.074 8 L CA -1.942 52.646 54.840 -0.420 0.000 0.817 8 L CB 0.361 41.771 42.059 -1.082 0.000 1.168 8 L HN -0.106 nan 8.230 nan 0.000 0.434 9 P HA -0.086 nan 4.420 nan 0.000 0.265 9 P C 0.957 178.405 177.300 0.246 0.000 1.193 9 P CA 0.015 63.188 63.100 0.122 0.000 0.765 9 P CB 1.500 33.275 31.700 0.125 0.000 0.823 10 V N 1.948 121.937 119.914 0.126 0.000 2.363 10 V HA -0.219 3.902 4.120 0.002 0.000 0.254 10 V C 0.744 176.900 176.094 0.103 0.000 1.074 10 V CA 2.470 64.837 62.300 0.111 0.000 1.069 10 V CB -0.780 31.063 31.823 0.033 0.000 0.659 10 V HN 0.740 nan 8.190 nan 0.000 0.455 11 N N -1.362 117.382 118.700 0.075 0.000 2.277 11 N HA 0.639 5.380 4.740 0.002 0.000 0.286 11 N C -0.533 174.984 175.510 0.011 0.000 1.140 11 N CA 0.413 53.447 53.050 -0.028 0.000 0.799 11 N CB 2.033 40.482 38.487 -0.063 0.000 1.596 11 N HN 0.569 nan 8.380 nan 0.000 0.473 12 G N -0.360 108.382 108.800 -0.098 0.000 2.320 12 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 12 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 12 G C -0.098 174.739 174.900 -0.106 0.000 1.306 12 G CA 0.057 45.151 45.100 -0.010 0.000 0.836 12 G HN 0.610 nan 8.290 nan 0.000 0.517 13 A N -0.255 122.561 122.820 -0.007 0.000 2.070 13 A HA 0.054 4.375 4.320 0.002 0.000 0.220 13 A C 1.948 179.503 177.584 -0.048 0.000 1.159 13 A CA 2.219 54.233 52.037 -0.038 0.000 0.656 13 A CB -0.924 18.087 19.000 0.018 0.000 0.800 13 A HN 1.338 nan 8.150 nan 0.000 0.453 14 W N 0.249 121.500 121.300 -0.082 0.000 2.425 14 W HA -0.100 4.561 4.660 0.002 0.000 0.277 14 W C 1.486 177.892 176.519 -0.188 0.000 1.231 14 W CA 0.905 58.193 57.345 -0.094 0.000 1.248 14 W CB -0.643 28.800 29.460 -0.027 0.000 1.117 14 W HN 0.296 nan 8.180 nan 0.000 0.568 15 R N 0.517 120.437 120.500 -0.966 0.000 2.119 15 R HA -0.117 4.224 4.340 0.002 0.000 0.222 15 R C 2.327 178.303 176.300 -0.539 0.000 1.088 15 R CA 1.533 57.055 56.100 -0.963 0.000 0.984 15 R CB -0.474 29.214 30.300 -1.020 0.000 0.884 15 R HN 0.067 nan 8.270 nan 0.000 0.447 16 Q N 1.201 120.758 119.800 -0.404 0.000 2.224 16 Q HA -0.144 4.197 4.340 0.002 0.000 0.203 16 Q C 1.109 176.889 176.000 -0.365 0.000 0.970 16 Q CA 1.572 57.195 55.803 -0.300 0.000 0.865 16 Q CB -0.055 28.561 28.738 -0.204 0.000 0.922 16 Q HN 0.180 nan 8.270 nan 0.000 0.445 17 D N -0.923 119.200 120.400 -0.462 0.000 2.117 17 D HA -0.132 4.509 4.640 0.002 0.000 0.197 17 D C 1.778 177.296 176.300 -1.304 0.000 0.987 17 D CA 1.288 54.824 54.000 -0.773 0.000 0.829 17 D CB -0.063 40.285 40.800 -0.754 0.000 0.961 17 D HN 0.164 nan 8.370 nan 0.000 0.460 18 V N 1.069 120.387 119.914 -0.994 0.000 2.343 18 V HA -0.232 3.889 4.120 0.002 0.000 0.247 18 V C 2.473 178.381 176.094 -0.310 0.000 1.051 18 V CA 1.898 63.819 62.300 -0.631 0.000 1.036 18 V CB -0.682 30.958 31.823 -0.305 0.000 0.654 18 V HN 0.239 nan 8.190 nan 0.000 0.451 19 T N 0.303 114.676 114.554 -0.302 0.000 2.746 19 T HA -0.162 4.189 4.350 0.002 0.000 0.267 19 T C 1.774 176.401 174.700 -0.121 0.000 1.039 19 T CA 1.597 63.595 62.100 -0.170 0.000 1.142 19 T CB -0.380 68.388 68.868 -0.168 0.000 0.866 19 T HN 0.434 nan 8.240 nan 0.000 0.444 20 N N 0.190 118.777 118.700 -0.188 0.000 2.309 20 N HA -0.065 4.676 4.740 0.002 0.000 0.182 20 N C 1.395 176.965 175.510 0.099 0.000 1.018 20 N CA 0.740 53.747 53.050 -0.072 0.000 0.876 20 N CB -0.249 38.182 38.487 -0.094 0.000 0.972 20 N HN 0.519 nan 8.380 nan 0.000 0.434 21 W N 0.628 121.920 121.300 -0.014 0.000 2.436 21 W HA 0.116 4.778 4.660 0.003 0.000 0.284 21 W C 1.740 178.247 176.519 -0.018 0.000 1.225 21 W CA -0.188 57.149 57.345 -0.013 0.000 1.271 21 W CB -0.950 28.505 29.460 -0.008 0.000 1.114 21 W HN 0.047 nan 8.180 nan 0.000 0.559 22 L N 0.414 121.746 121.223 0.182 0.000 2.027 22 L HA -0.154 4.187 4.340 0.002 0.000 0.206 22 L C 2.404 179.308 176.870 0.056 0.000 1.074 22 L CA 1.759 56.656 54.840 0.094 0.000 0.745 22 L CB -1.623 40.464 42.059 0.047 0.000 0.898 22 L HN -0.159 nan 8.230 nan 0.000 0.433 23 S N -0.877 114.846 115.700 0.038 0.000 2.399 23 S HA -0.225 4.246 4.470 0.002 0.000 0.231 23 S C 1.846 176.457 174.600 0.018 0.000 1.022 23 S CA 1.148 59.353 58.200 0.009 0.000 0.983 23 S CB -0.201 62.996 63.200 -0.006 0.000 0.803 23 S HN 0.507 nan 8.310 nan 0.000 0.480 24 E N 0.793 121.028 120.200 0.057 0.000 2.204 24 E HA -0.214 4.137 4.350 0.002 0.000 0.195 24 E C 1.382 178.000 176.600 0.030 0.000 0.990 24 E CA 1.172 57.604 56.400 0.053 0.000 0.821 24 E CB -0.012 29.745 29.700 0.094 0.000 0.750 24 E HN 0.330 nan 8.360 nan 0.000 0.477 25 D N -0.841 119.580 120.400 0.035 0.000 2.301 25 D HA -0.015 4.626 4.640 0.002 0.000 0.206 25 D C -0.079 176.221 176.300 -0.000 0.000 0.979 25 D CA 0.365 54.379 54.000 0.022 0.000 0.874 25 D CB 0.766 41.588 40.800 0.037 0.000 0.968 25 D HN -0.024 nan 8.370 nan 0.000 0.510 26 V N 2.826 122.731 119.914 -0.016 0.000 2.320 26 V HA 0.219 4.340 4.120 0.002 0.000 0.257 26 V C -1.419 174.619 176.094 -0.092 0.000 0.996 26 V CA -0.840 61.426 62.300 -0.057 0.000 0.928 26 V CB 1.108 32.901 31.823 -0.049 0.000 1.169 26 V HN 0.065 nan 8.190 nan 0.000 0.475 27 P HA -0.137 nan 4.420 nan 0.000 0.216 27 P C 1.106 178.279 177.300 -0.212 0.000 1.150 27 P CA 1.925 64.955 63.100 -0.117 0.000 0.837 27 P CB 0.613 32.261 31.700 -0.085 0.000 0.786 28 S N -1.493 114.018 115.700 -0.315 0.000 3.316 28 S HA 0.290 4.761 4.470 0.002 0.000 0.174 28 S C 0.392 174.514 174.600 -0.796 0.000 0.734 28 S CA -0.412 57.409 58.200 -0.632 0.000 0.861 28 S CB -0.308 62.483 63.200 -0.682 0.000 1.009 28 S HN -0.003 nan 8.310 nan 0.000 0.728 29 F N 1.835 121.585 119.950 -0.333 0.000 2.538 29 F HA 0.600 5.127 4.527 0.000 0.000 0.325 29 F C -0.563 174.873 175.800 -0.607 0.000 1.066 29 F CA -1.058 56.666 58.000 -0.460 0.000 0.946 29 F CB 1.286 39.936 39.000 -0.582 0.000 1.199 29 F HN 0.249 nan 8.300 nan 0.000 0.473 30 D N 1.662 121.957 120.400 -0.175 0.000 2.499 30 D HA 0.234 4.875 4.640 0.002 0.000 0.225 30 D C 0.445 176.715 176.300 -0.050 0.000 1.124 30 D CA -0.244 53.681 54.000 -0.125 0.000 0.938 30 D CB -0.054 40.745 40.800 -0.002 0.000 1.014 30 D HN 0.378 nan 8.370 nan 0.000 0.517 31 F N 1.636 121.674 119.950 0.146 0.000 2.126 31 F HA -0.013 4.515 4.527 0.003 0.000 0.299 31 F C 2.589 178.490 175.800 0.169 0.000 1.096 31 F CA 0.973 59.053 58.000 0.133 0.000 1.255 31 F CB -0.236 38.822 39.000 0.096 0.000 0.997 31 F HN 0.475 nan 8.300 nan 0.000 0.479 32 G N -0.004 108.980 108.800 0.306 0.000 2.442 32 G HA2 -0.193 3.768 3.960 0.002 0.000 0.219 32 G HA3 -0.193 3.768 3.960 0.002 0.000 0.219 32 G C 1.948 176.950 174.900 0.171 0.000 1.141 32 G CA 0.867 46.093 45.100 0.209 0.000 0.763 32 G HN 0.503 nan 8.290 nan 0.000 0.554 33 G N -0.496 108.399 108.800 0.158 0.000 2.443 33 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 33 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 33 G C 1.518 176.508 174.900 0.151 0.000 1.131 33 G CA 0.941 46.116 45.100 0.125 0.000 0.775 33 G HN 0.508 nan 8.290 nan 0.000 0.547 34 Y N 1.526 121.870 120.300 0.074 0.000 2.163 34 Y HA -0.157 4.393 4.550 0.001 0.000 0.288 34 Y C 2.779 178.712 175.900 0.055 0.000 1.136 34 Y CA 2.154 60.292 58.100 0.063 0.000 1.147 34 Y CB -0.170 38.344 38.460 0.090 0.000 0.987 34 Y HN 0.104 nan 8.280 nan 0.000 0.509 35 V N -2.032 117.906 119.914 0.040 0.000 2.379 35 V HA -0.150 3.971 4.120 0.002 0.000 0.245 35 V C 1.989 178.041 176.094 -0.070 0.000 1.044 35 V CA 1.749 64.000 62.300 -0.081 0.000 1.036 35 V CB -1.181 30.676 31.823 0.057 0.000 0.664 35 V HN 0.297 nan 8.190 nan 0.000 0.453 36 V N 1.417 121.329 119.914 -0.003 0.000 3.141 36 V HA 0.293 4.414 4.120 0.002 0.000 0.265 36 V C 1.544 177.625 176.094 -0.023 0.000 1.126 36 V CA 1.254 63.553 62.300 -0.002 0.000 1.141 36 V CB -1.234 30.608 31.823 0.030 0.000 0.743 36 V HN 1.313 nan 8.190 nan 0.000 0.492 37 G N 0.401 109.175 108.800 -0.044 0.000 2.749 37 G HA2 -0.273 3.688 3.960 0.002 0.000 0.242 37 G HA3 -0.273 3.688 3.960 0.002 0.000 0.242 37 G C 0.424 175.316 174.900 -0.013 0.000 1.364 37 G CA 0.200 45.271 45.100 -0.048 0.000 0.888 37 G HN 1.306 nan 8.290 nan 0.000 0.566 38 S N -0.388 115.304 115.700 -0.014 0.000 2.583 38 S HA 0.315 4.786 4.470 0.002 0.000 0.239 38 S C 0.182 174.777 174.600 -0.008 0.000 0.966 38 S CA 0.471 58.670 58.200 -0.003 0.000 0.973 38 S CB 0.254 63.455 63.200 0.001 0.000 0.794 38 S HN 0.618 nan 8.310 nan 0.000 0.463 39 D N 2.171 122.563 120.400 -0.014 0.000 2.455 39 D HA 0.128 4.769 4.640 0.002 0.000 0.241 39 D C -0.084 176.207 176.300 -0.015 0.000 1.138 39 D CA -0.060 53.930 54.000 -0.017 0.000 0.877 39 D CB 0.650 41.438 40.800 -0.020 0.000 1.187 39 D HN 0.179 nan 8.370 nan 0.000 0.451 40 L N 3.657 124.869 121.223 -0.019 0.000 2.534 40 L HA 0.001 4.342 4.340 0.002 0.000 0.271 40 L C 0.892 177.746 176.870 -0.026 0.000 1.178 40 L CA 0.869 55.695 54.840 -0.022 0.000 0.907 40 L CB -0.154 41.889 42.059 -0.026 0.000 1.164 40 L HN 0.108 nan 8.230 nan 0.000 0.482 41 K N 2.843 123.228 120.400 -0.025 0.000 2.331 41 K HA 0.619 4.940 4.320 0.002 0.000 0.238 41 K C -0.855 175.723 176.600 -0.036 0.000 1.058 41 K CA -0.803 55.470 56.287 -0.024 0.000 0.871 41 K CB 1.858 34.353 32.500 -0.008 0.000 1.292 41 K HN 0.446 nan 8.250 nan 0.000 0.470 42 E N -0.502 119.679 120.200 -0.031 0.000 2.340 42 E HA 0.677 5.028 4.350 0.002 0.000 0.273 42 E C -1.752 174.820 176.600 -0.046 0.000 0.891 42 E CA -0.730 55.639 56.400 -0.051 0.000 0.757 42 E CB 2.257 31.931 29.700 -0.042 0.000 1.231 42 E HN 0.639 nan 8.360 nan 0.000 0.439 43 A N 3.190 125.955 122.820 -0.091 0.000 2.587 43 A HA 0.607 4.928 4.320 0.002 0.000 0.293 43 A C -1.433 176.045 177.584 -0.177 0.000 1.087 43 A CA -0.877 51.103 52.037 -0.095 0.000 0.692 43 A CB 1.593 20.547 19.000 -0.077 0.000 1.291 43 A HN 0.592 nan 8.150 nan 0.000 0.407 44 N N 0.659 119.224 118.700 -0.225 0.000 2.362 44 N HA 0.441 5.181 4.740 0.002 0.000 0.298 44 N C -1.436 173.770 175.510 -0.506 0.000 1.048 44 N CA -0.304 52.478 53.050 -0.447 0.000 0.858 44 N CB 2.203 40.268 38.487 -0.703 0.000 1.218 44 N HN 0.632 nan 8.380 nan 0.000 0.488 45 L N 3.244 124.214 121.223 -0.422 0.000 2.276 45 L HA 0.418 4.759 4.340 0.002 0.000 0.286 45 L C -1.193 175.606 176.870 -0.119 0.000 1.024 45 L CA -0.685 54.050 54.840 -0.175 0.000 0.826 45 L CB 0.140 42.140 42.059 -0.099 0.000 1.211 45 L HN 0.469 nan 8.230 nan 0.000 0.422 46 Y N 3.432 123.829 120.300 0.161 0.000 2.387 46 Y HA 0.360 4.912 4.550 0.004 0.000 0.330 46 Y C 0.289 176.259 175.900 0.116 0.000 1.133 46 Y CA -0.460 57.714 58.100 0.123 0.000 1.152 46 Y CB 1.566 40.056 38.460 0.050 0.000 1.215 46 Y HN 0.507 nan 8.280 nan 0.000 0.466 47 C N 3.610 122.976 119.300 0.110 0.000 2.319 47 C HA 0.395 4.856 4.460 0.002 0.000 0.335 47 C C 0.516 175.353 174.990 -0.256 0.000 1.274 47 C CA -0.732 58.058 59.018 -0.380 0.000 1.806 47 C CB -0.391 27.107 27.740 -0.403 0.000 2.329 47 C HN 0.997 nan 8.230 nan 0.000 0.524 48 K N 3.235 123.440 120.400 -0.325 0.000 2.387 48 K HA 0.218 4.539 4.320 0.002 0.000 0.203 48 K C -0.126 176.358 176.600 -0.193 0.000 1.030 48 K CA 0.146 56.317 56.287 -0.192 0.000 1.099 48 K CB 0.454 32.881 32.500 -0.121 0.000 0.863 48 K HN 0.717 nan 8.250 nan 0.000 0.529 49 Q N 0.477 120.121 119.800 -0.260 0.000 2.377 49 Q HA 0.194 4.535 4.340 0.002 0.000 0.279 49 Q C -1.678 174.192 176.000 -0.217 0.000 1.049 49 Q CA -0.934 54.754 55.803 -0.191 0.000 0.825 49 Q CB 2.107 30.760 28.738 -0.143 0.000 1.401 49 Q HN -0.023 nan 8.270 nan 0.000 0.404 50 D N 0.528 120.832 120.400 -0.161 0.000 2.455 50 D HA 0.496 5.137 4.640 0.002 0.000 0.241 50 D C 0.176 176.430 176.300 -0.076 0.000 1.138 50 D CA 1.393 55.276 54.000 -0.195 0.000 0.877 50 D CB 0.921 41.685 40.800 -0.061 0.000 1.187 50 D HN 0.698 nan 8.370 nan 0.000 0.451 51 G N 0.559 109.294 108.800 -0.108 0.000 2.341 51 G HA2 0.178 4.139 3.960 0.002 0.000 0.293 51 G HA3 0.178 4.139 3.960 0.002 0.000 0.293 51 G C -1.428 173.573 174.900 0.169 0.000 1.298 51 G CA -1.016 44.183 45.100 0.165 0.000 0.868 51 G HN 0.473 nan 8.290 nan 0.000 0.540 52 M N 0.750 120.474 119.600 0.207 0.000 2.209 52 M HA 0.673 5.154 4.480 0.002 0.000 0.355 52 M C -0.384 175.997 176.300 0.135 0.000 1.171 52 M CA -0.933 54.462 55.300 0.158 0.000 1.069 52 M CB 1.234 33.888 32.600 0.091 0.000 1.622 52 M HN 0.642 nan 8.290 nan 0.000 0.459 53 L N 6.280 127.578 121.223 0.125 0.000 2.361 53 L HA 0.350 4.691 4.340 0.002 0.000 0.278 53 L C -1.222 175.733 176.870 0.142 0.000 1.113 53 L CA 0.456 55.404 54.840 0.180 0.000 0.849 53 L CB 0.647 42.804 42.059 0.164 0.000 1.155 53 L HN 0.863 nan 8.230 nan 0.000 0.452 54 C N 3.753 123.143 119.300 0.149 0.000 2.994 54 C HA 0.786 5.247 4.460 0.002 0.000 0.305 54 C C 0.833 175.898 174.990 0.125 0.000 1.251 54 C CA 0.316 59.413 59.018 0.132 0.000 1.478 54 C CB 1.156 28.967 27.740 0.118 0.000 1.922 54 C HN 1.229 nan 8.230 nan 0.000 0.472 55 G N 2.878 111.807 108.800 0.215 0.000 2.130 55 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 55 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 55 G C 0.357 175.343 174.900 0.143 0.000 0.999 55 G CA 0.414 45.646 45.100 0.219 0.000 0.686 55 G HN 1.048 nan 8.290 nan 0.000 0.515 56 V N 1.606 121.510 119.914 -0.017 0.000 2.261 56 V HA -0.134 3.987 4.120 0.002 0.000 0.246 56 V C 1.132 177.126 176.094 -0.166 0.000 1.047 56 V CA 2.619 64.719 62.300 -0.334 0.000 1.015 56 V CB -1.056 30.388 31.823 -0.633 0.000 0.642 56 V HN 0.468 nan 8.190 nan 0.000 0.446 57 P HA -0.182 nan 4.420 nan 0.000 0.216 57 P C 1.633 178.887 177.300 -0.076 0.000 1.150 57 P CA 1.804 64.793 63.100 -0.185 0.000 0.837 57 P CB -0.169 31.261 31.700 -0.451 0.000 0.786 58 F N 0.955 120.896 119.950 -0.016 0.000 2.113 58 F HA -0.060 4.470 4.527 0.004 0.000 0.297 58 F C 2.811 178.693 175.800 0.136 0.000 1.103 58 F CA 1.366 59.461 58.000 0.158 0.000 1.248 58 F CB -1.466 37.594 39.000 0.100 0.000 0.999 58 F HN -0.071 nan 8.300 nan 0.000 0.475 59 A N -0.488 122.481 122.820 0.248 0.000 1.930 59 A HA -0.240 4.081 4.320 0.002 0.000 0.217 59 A C 2.069 179.634 177.584 -0.032 0.000 1.175 59 A CA 1.673 53.734 52.037 0.039 0.000 0.627 59 A CB -0.803 18.311 19.000 0.191 0.000 0.815 59 A HN 0.368 nan 8.150 nan 0.000 0.443 60 Q N 0.149 120.142 119.800 0.321 0.000 2.096 60 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 60 Q C 1.853 178.010 176.000 0.262 0.000 0.982 60 Q CA 2.288 58.379 55.803 0.480 0.000 0.850 60 Q CB -0.347 28.640 28.738 0.416 0.000 0.901 60 Q HN 0.616 nan 8.270 nan 0.000 0.422 61 E N -0.892 119.416 120.200 0.181 0.000 2.153 61 E HA -0.101 4.250 4.350 0.002 0.000 0.194 61 E C 1.754 178.360 176.600 0.011 0.000 0.988 61 E CA 1.219 57.665 56.400 0.077 0.000 0.811 61 E CB -0.235 29.485 29.700 0.033 0.000 0.746 61 E HN 0.276 nan 8.360 nan 0.000 0.466 62 V N 0.244 120.132 119.914 -0.044 0.000 2.343 62 V HA -0.219 3.902 4.120 0.002 0.000 0.247 62 V C 1.965 178.027 176.094 -0.053 0.000 1.051 62 V CA 1.807 64.040 62.300 -0.111 0.000 1.036 62 V CB -0.665 31.005 31.823 -0.255 0.000 0.654 62 V HN 0.228 nan 8.190 nan 0.000 0.451 63 F N 0.948 120.967 119.950 0.114 0.000 2.186 63 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 63 F C 2.331 178.164 175.800 0.054 0.000 1.090 63 F CA 0.887 58.933 58.000 0.076 0.000 1.307 63 F CB -1.172 37.876 39.000 0.080 0.000 1.019 63 F HN 0.204 nan 8.300 nan 0.000 0.489 64 N N 0.435 119.269 118.700 0.223 0.000 2.058 64 N HA -0.178 4.563 4.740 0.002 0.000 0.191 64 N C 1.814 177.365 175.510 0.068 0.000 1.037 64 N CA 1.276 54.401 53.050 0.124 0.000 0.848 64 N CB -0.776 37.759 38.487 0.080 0.000 1.021 64 N HN 0.408 nan 8.380 nan 0.000 0.422 65 Q N -0.420 119.400 119.800 0.034 0.000 2.226 65 Q HA -0.001 4.340 4.340 0.002 0.000 0.204 65 Q C 1.225 177.244 176.000 0.032 0.000 0.975 65 Q CA 0.742 56.547 55.803 0.004 0.000 0.866 65 Q CB -0.028 28.689 28.738 -0.035 0.000 0.915 65 Q HN 0.386 nan 8.270 nan 0.000 0.440 66 C N 1.211 120.555 119.300 0.073 0.000 2.673 66 C HA 0.065 4.526 4.460 0.002 0.000 0.274 66 C C -0.176 174.863 174.990 0.081 0.000 1.276 66 C CA -0.297 58.772 59.018 0.085 0.000 1.701 66 C CB -1.226 26.592 27.740 0.130 0.000 1.836 66 C HN 0.517 nan 8.230 nan 0.000 0.596 67 E N 0.436 120.680 120.200 0.073 0.000 2.222 67 E HA -0.216 4.135 4.350 0.002 0.000 0.189 67 E C -0.634 175.996 176.600 0.050 0.000 1.415 67 E CA 0.349 56.782 56.400 0.054 0.000 0.689 67 E CB -1.722 27.997 29.700 0.033 0.000 1.107 67 E HN 0.652 nan 8.360 nan 0.000 0.350 68 L N 0.182 121.446 121.223 0.068 0.000 2.279 68 L HA 0.531 4.872 4.340 0.002 0.000 0.262 68 L C 0.146 177.011 176.870 -0.009 0.000 1.019 68 L CA -1.278 53.571 54.840 0.016 0.000 0.823 68 L CB 1.485 43.547 42.059 0.005 0.000 1.358 68 L HN -0.011 nan 8.230 nan 0.000 0.432 69 Q N 0.719 120.476 119.800 -0.072 0.000 2.322 69 Q HA 0.598 4.939 4.340 0.002 0.000 0.265 69 Q C -1.249 174.645 176.000 -0.177 0.000 0.985 69 Q CA -0.287 55.471 55.803 -0.075 0.000 0.849 69 Q CB 2.314 31.016 28.738 -0.060 0.000 1.274 69 Q HN 0.301 nan 8.270 nan 0.000 0.449 70 V N 2.005 121.817 119.914 -0.169 0.000 2.604 70 V HA 0.465 4.586 4.120 0.002 0.000 0.305 70 V C -0.601 175.336 176.094 -0.261 0.000 1.043 70 V CA -0.861 61.227 62.300 -0.353 0.000 0.888 70 V CB 1.950 33.487 31.823 -0.476 0.000 0.995 70 V HN 0.737 nan 8.190 nan 0.000 0.429 71 E N 3.417 123.410 120.200 -0.346 0.000 2.141 71 E HA 0.305 4.656 4.350 0.002 0.000 0.259 71 E C -1.605 174.859 176.600 -0.227 0.000 0.883 71 E CA -0.597 55.695 56.400 -0.180 0.000 0.744 71 E CB 0.808 30.433 29.700 -0.126 0.000 1.150 71 E HN 0.667 nan 8.360 nan 0.000 0.420 72 W N 4.822 126.137 121.300 0.025 0.000 2.345 72 W HA 0.174 4.833 4.660 -0.003 0.000 0.308 72 W C 0.533 177.073 176.519 0.034 0.000 1.273 72 W CA -0.667 56.718 57.345 0.067 0.000 1.243 72 W CB 0.731 30.254 29.460 0.106 0.000 1.260 72 W HN 0.575 nan 8.180 nan 0.000 0.509 73 L N 4.022 125.389 121.223 0.241 0.000 2.592 73 L HA 0.267 4.608 4.340 0.002 0.000 0.227 73 L C -0.528 176.166 176.870 -0.293 0.000 1.127 73 L CA -0.014 54.809 54.840 -0.028 0.000 0.884 73 L CB -1.334 40.673 42.059 -0.087 0.000 1.065 73 L HN 0.194 nan 8.230 nan 0.000 0.457 74 F N -1.103 118.989 119.950 0.236 0.000 2.608 74 F HA 0.402 4.930 4.527 0.001 0.000 0.309 74 F C 0.435 176.325 175.800 0.150 0.000 1.103 74 F CA -1.311 56.794 58.000 0.175 0.000 0.954 74 F CB 1.321 40.425 39.000 0.174 0.000 1.267 74 F HN -0.395 nan 8.300 nan 0.000 0.444 75 K N 1.334 121.891 120.400 0.261 0.000 2.202 75 K HA 0.141 4.462 4.320 0.002 0.000 0.264 75 K C -0.085 176.590 176.600 0.125 0.000 1.010 75 K CA -0.409 55.958 56.287 0.134 0.000 0.940 75 K CB 1.012 33.565 32.500 0.089 0.000 0.983 75 K HN 0.757 nan 8.250 nan 0.000 0.475 76 E N -0.246 119.978 120.200 0.040 0.000 2.414 76 E HA 0.107 4.458 4.350 0.002 0.000 0.263 76 E C 0.601 177.262 176.600 0.101 0.000 1.000 76 E CA 0.887 57.319 56.400 0.054 0.000 0.914 76 E CB 0.136 29.861 29.700 0.042 0.000 0.948 76 E HN 0.724 nan 8.360 nan 0.000 0.444 77 G N 2.914 111.776 108.800 0.103 0.000 2.213 77 G HA2 -0.242 3.719 3.960 0.002 0.000 0.226 77 G HA3 -0.242 3.719 3.960 0.002 0.000 0.226 77 G C 0.117 175.073 174.900 0.093 0.000 0.992 77 G CA 0.083 45.240 45.100 0.094 0.000 0.632 77 G HN 0.561 nan 8.290 nan 0.000 0.511 78 S N 0.758 116.533 115.700 0.125 0.000 2.549 78 S HA 0.505 4.976 4.470 0.002 0.000 0.283 78 S C -0.188 174.482 174.600 0.115 0.000 1.320 78 S CA -0.260 58.029 58.200 0.147 0.000 1.058 78 S CB 0.838 64.178 63.200 0.232 0.000 0.882 78 S HN 0.669 nan 8.310 nan 0.000 0.498 79 F N 4.390 124.317 119.950 -0.038 0.000 2.445 79 F HA 0.450 4.978 4.527 0.001 0.000 0.359 79 F C -0.617 175.121 175.800 -0.104 0.000 1.101 79 F CA -1.073 56.882 58.000 -0.074 0.000 1.177 79 F CB 0.007 38.967 39.000 -0.068 0.000 1.110 79 F HN 0.357 nan 8.300 nan 0.000 0.522 80 L N 5.994 126.796 121.223 -0.702 0.000 2.317 80 L HA 0.457 4.798 4.340 0.002 0.000 0.281 80 L C -0.385 175.955 176.870 -0.883 0.000 1.024 80 L CA -0.584 53.838 54.840 -0.697 0.000 0.810 80 L CB 1.651 43.404 42.059 -0.510 0.000 1.240 80 L HN 0.544 nan 8.230 nan 0.000 0.427 81 E N 3.244 123.087 120.200 -0.596 0.000 3.037 81 E HA 0.219 4.570 4.350 0.002 0.000 0.220 81 E C -2.028 174.435 176.600 -0.229 0.000 1.142 81 E CA -1.416 54.729 56.400 -0.425 0.000 0.888 81 E CB 1.418 30.932 29.700 -0.310 0.000 1.329 81 E HN 0.377 nan 8.360 nan 0.000 0.409 82 P HA -0.122 nan 4.420 nan 0.000 0.233 82 P C 1.254 178.495 177.300 -0.098 0.000 1.167 82 P CA 0.771 63.786 63.100 -0.142 0.000 0.770 82 P CB 0.335 31.938 31.700 -0.162 0.000 0.837 83 S N -0.542 115.101 115.700 -0.094 0.000 2.406 83 S HA -0.047 4.424 4.470 0.002 0.000 0.228 83 S C 0.910 175.486 174.600 -0.041 0.000 1.020 83 S CA 0.603 58.767 58.200 -0.060 0.000 0.965 83 S CB -0.767 62.405 63.200 -0.046 0.000 0.798 83 S HN 0.157 nan 8.310 nan 0.000 0.488 84 K N 2.535 122.911 120.400 -0.039 0.000 2.184 84 K HA 0.282 4.603 4.320 0.002 0.000 0.259 84 K C 0.248 176.837 176.600 -0.017 0.000 1.119 84 K CA 0.082 56.357 56.287 -0.020 0.000 0.991 84 K CB 0.287 32.781 32.500 -0.009 0.000 1.522 84 K HN 0.608 nan 8.250 nan 0.000 0.405 85 N N 1.182 119.872 118.700 -0.015 0.000 2.684 85 N HA -0.073 4.668 4.740 0.002 0.000 0.220 85 N C -0.535 174.957 175.510 -0.029 0.000 1.037 85 N CA 0.255 53.290 53.050 -0.025 0.000 0.975 85 N CB 0.366 38.841 38.487 -0.020 0.000 1.426 85 N HN 0.291 nan 8.380 nan 0.000 0.450 86 D N -0.558 119.832 120.400 -0.016 0.000 2.811 86 D HA -0.191 4.450 4.640 0.002 0.000 0.231 86 D C -0.655 175.623 176.300 -0.037 0.000 1.157 86 D CA 1.175 55.169 54.000 -0.011 0.000 0.716 86 D CB -1.955 38.849 40.800 0.007 0.000 1.077 86 D HN 0.429 nan 8.370 nan 0.000 0.428 87 S N -3.605 112.067 115.700 -0.046 0.000 3.450 87 S HA -0.055 4.416 4.470 0.002 0.000 0.288 87 S C 1.728 176.272 174.600 -0.095 0.000 1.256 87 S CA 0.926 59.083 58.200 -0.071 0.000 0.910 87 S CB -1.729 61.419 63.200 -0.087 0.000 1.090 87 S HN 1.901 nan 8.310 nan 0.000 0.630 88 G N 0.496 109.250 108.800 -0.077 0.000 2.205 88 G HA2 -0.359 3.602 3.960 0.002 0.000 0.261 88 G HA3 -0.359 3.602 3.960 0.002 0.000 0.261 88 G C -0.196 174.642 174.900 -0.102 0.000 0.980 88 G CA 0.884 45.932 45.100 -0.087 0.000 0.632 88 G HN 1.081 nan 8.290 nan 0.000 0.533 89 K N -0.530 119.807 120.400 -0.104 0.000 2.400 89 K HA 0.865 5.186 4.320 0.002 0.000 0.246 89 K C -0.793 175.825 176.600 0.029 0.000 0.995 89 K CA -1.218 55.023 56.287 -0.078 0.000 0.840 89 K CB 2.359 34.728 32.500 -0.219 0.000 1.293 89 K HN 0.138 nan 8.250 nan 0.000 0.445 90 I N 1.518 122.150 120.570 0.103 0.000 2.478 90 I HA 0.144 4.315 4.170 0.002 0.000 0.287 90 I C -0.798 175.469 176.117 0.250 0.000 1.042 90 I CA -1.386 60.004 61.300 0.149 0.000 1.067 90 I CB 2.215 40.213 38.000 -0.003 0.000 1.233 90 I HN 0.405 nan 8.210 nan 0.000 0.431 91 V N 7.994 128.073 119.914 0.275 0.000 2.470 91 V HA 0.109 4.230 4.120 0.002 0.000 0.276 91 V C 0.825 177.067 176.094 0.248 0.000 1.040 91 V CA 0.384 62.751 62.300 0.113 0.000 1.008 91 V CB 1.498 33.300 31.823 -0.035 0.000 0.990 91 V HN 0.627 nan 8.190 nan 0.000 0.477 92 V N 4.097 124.155 119.914 0.240 0.000 3.643 92 V HA 0.805 4.926 4.120 0.002 0.000 0.280 92 V C 0.479 176.746 176.094 0.289 0.000 1.351 92 V CA 0.664 63.240 62.300 0.460 0.000 1.073 92 V CB -0.132 31.975 31.823 0.473 0.000 0.863 92 V HN 1.336 nan 8.190 nan 0.000 0.436 93 A N 0.096 122.902 122.820 -0.023 0.000 2.589 93 A HA 0.763 5.084 4.320 0.002 0.000 0.296 93 A C -1.095 176.280 177.584 -0.349 0.000 1.062 93 A CA -0.817 51.019 52.037 -0.334 0.000 0.686 93 A CB 1.531 20.006 19.000 -0.874 0.000 1.282 93 A HN 0.274 nan 8.150 nan 0.000 0.404 94 K N 1.978 122.159 120.400 -0.365 0.000 2.358 94 K HA 0.599 4.920 4.320 0.002 0.000 0.260 94 K C -0.949 175.433 176.600 -0.364 0.000 0.956 94 K CA -0.504 55.602 56.287 -0.301 0.000 0.834 94 K CB 1.621 34.004 32.500 -0.196 0.000 1.102 94 K HN 0.533 nan 8.250 nan 0.000 0.431 95 I N 2.737 123.091 120.570 -0.359 0.000 2.437 95 I HA 0.312 4.483 4.170 0.002 0.000 0.298 95 I C 0.431 176.411 176.117 -0.228 0.000 0.984 95 I CA -0.512 60.559 61.300 -0.381 0.000 1.214 95 I CB 1.421 39.151 38.000 -0.451 0.000 1.365 95 I HN 0.665 nan 8.210 nan 0.000 0.469 96 T N 1.238 115.676 114.554 -0.192 0.000 2.916 96 T HA 0.889 5.240 4.350 0.002 0.000 0.298 96 T C -0.276 174.372 174.700 -0.088 0.000 1.031 96 T CA -0.699 61.331 62.100 -0.117 0.000 0.993 96 T CB 2.336 71.147 68.868 -0.096 0.000 1.045 96 T HN 1.163 nan 8.240 nan 0.000 0.454 97 G N 1.874 110.639 108.800 -0.057 0.000 2.337 97 G HA2 0.473 4.434 3.960 0.002 0.000 0.298 97 G HA3 0.473 4.434 3.960 0.002 0.000 0.298 97 G C -3.470 171.419 174.900 -0.017 0.000 1.335 97 G CA -1.018 44.063 45.100 -0.032 0.000 0.875 97 G HN 0.682 nan 8.290 nan 0.000 0.579 98 P HA 0.310 nan 4.420 nan 0.000 0.262 98 P C 1.110 178.415 177.300 0.009 0.000 1.182 98 P CA 0.856 63.957 63.100 0.002 0.000 0.761 98 P CB 1.102 32.808 31.700 0.010 0.000 0.795 99 A N 6.060 128.884 122.820 0.006 0.000 1.896 99 A HA -0.305 4.016 4.320 0.002 0.000 0.220 99 A C 1.939 179.540 177.584 0.029 0.000 1.206 99 A CA 2.504 54.550 52.037 0.014 0.000 0.647 99 A CB -1.203 17.803 19.000 0.011 0.000 0.828 99 A HN 0.690 nan 8.150 nan 0.000 0.455 100 K N -0.978 119.442 120.400 0.032 0.000 2.103 100 K HA -0.201 4.120 4.320 0.002 0.000 0.207 100 K C 1.497 178.129 176.600 0.054 0.000 1.048 100 K CA 1.741 58.057 56.287 0.048 0.000 0.930 100 K CB -0.499 32.031 32.500 0.051 0.000 0.716 100 K HN 0.371 nan 8.250 nan 0.000 0.444 101 N N 1.333 120.062 118.700 0.049 0.000 2.142 101 N HA -0.063 4.678 4.740 0.002 0.000 0.186 101 N C 1.879 177.436 175.510 0.079 0.000 1.023 101 N CA 1.300 54.386 53.050 0.061 0.000 0.852 101 N CB -0.254 38.264 38.487 0.051 0.000 0.998 101 N HN 0.237 nan 8.380 nan 0.000 0.424 102 I N 0.675 121.281 120.570 0.061 0.000 2.142 102 I HA -0.224 3.947 4.170 0.002 0.000 0.240 102 I C 1.856 178.027 176.117 0.091 0.000 1.078 102 I CA 0.960 62.300 61.300 0.067 0.000 1.343 102 I CB -0.260 37.753 38.000 0.022 0.000 1.046 102 I HN 0.080 nan 8.210 nan 0.000 0.405 103 L N -0.050 121.218 121.223 0.074 0.000 2.201 103 L HA -0.194 4.147 4.340 0.002 0.000 0.212 103 L C 2.500 179.420 176.870 0.084 0.000 1.105 103 L CA 0.691 55.578 54.840 0.079 0.000 0.775 103 L CB -0.476 41.625 42.059 0.070 0.000 0.913 103 L HN 0.331 nan 8.230 nan 0.000 0.440 104 L N 0.279 121.552 121.223 0.084 0.000 2.068 104 L HA -0.001 4.340 4.340 0.002 0.000 0.204 104 L C 2.577 179.501 176.870 0.089 0.000 1.076 104 L CA 1.904 56.791 54.840 0.078 0.000 0.753 104 L CB -0.631 41.469 42.059 0.069 0.000 0.910 104 L HN 0.069 nan 8.230 nan 0.000 0.439 105 A N -0.819 122.073 122.820 0.121 0.000 2.014 105 A HA -0.187 4.134 4.320 0.002 0.000 0.218 105 A C 2.177 179.848 177.584 0.145 0.000 1.163 105 A CA 1.303 53.425 52.037 0.143 0.000 0.652 105 A CB -0.673 18.488 19.000 0.268 0.000 0.808 105 A HN 0.641 nan 8.150 nan 0.000 0.449 106 E N -0.123 120.172 120.200 0.158 0.000 2.045 106 E HA -0.347 4.004 4.350 0.002 0.000 0.212 106 E C 2.241 178.902 176.600 0.102 0.000 1.039 106 E CA 1.924 58.413 56.400 0.148 0.000 0.860 106 E CB -0.181 29.591 29.700 0.120 0.000 0.776 106 E HN 0.377 nan 8.360 nan 0.000 0.467 107 R N 0.121 120.667 120.500 0.076 0.000 2.096 107 R HA -0.117 4.224 4.340 0.002 0.000 0.240 107 R C 2.328 178.641 176.300 0.022 0.000 1.139 107 R CA 2.487 58.617 56.100 0.051 0.000 0.952 107 R CB -1.151 29.176 30.300 0.044 0.000 0.854 107 R HN 0.285 nan 8.270 nan 0.000 0.436 108 T N 0.286 114.854 114.554 0.022 0.000 2.746 108 T HA -0.070 4.281 4.350 0.002 0.000 0.267 108 T C 1.762 176.445 174.700 -0.029 0.000 1.039 108 T CA 1.498 63.600 62.100 0.004 0.000 1.142 108 T CB -0.499 68.410 68.868 0.068 0.000 0.866 108 T HN 0.428 nan 8.240 nan 0.000 0.444 109 A N 1.381 124.171 122.820 -0.050 0.000 1.877 109 A HA 0.008 4.329 4.320 0.002 0.000 0.216 109 A C 2.302 179.843 177.584 -0.073 0.000 1.186 109 A CA 1.207 53.168 52.037 -0.127 0.000 0.620 109 A CB -0.808 18.031 19.000 -0.269 0.000 0.822 109 A HN 0.476 nan 8.150 nan 0.000 0.443 110 L N -0.520 120.691 121.223 -0.021 0.000 2.093 110 L HA -0.149 4.192 4.340 0.002 0.000 0.208 110 L C 2.104 178.946 176.870 -0.047 0.000 1.085 110 L CA 1.068 55.890 54.840 -0.029 0.000 0.755 110 L CB -0.775 41.331 42.059 0.077 0.000 0.904 110 L HN 0.337 nan 8.230 nan 0.000 0.435 111 N N 0.221 118.891 118.700 -0.050 0.000 2.289 111 N HA -0.141 4.600 4.740 0.002 0.000 0.184 111 N C 1.733 177.160 175.510 -0.140 0.000 1.016 111 N CA 1.108 54.107 53.050 -0.084 0.000 0.872 111 N CB 0.009 38.425 38.487 -0.118 0.000 0.973 111 N HN 0.235 nan 8.380 nan 0.000 0.433 112 I N 0.685 121.163 120.570 -0.153 0.000 2.235 112 I HA -0.087 4.084 4.170 0.002 0.000 0.241 112 I C 2.195 178.228 176.117 -0.141 0.000 1.085 112 I CA 0.591 61.788 61.300 -0.172 0.000 1.378 112 I CB -0.978 36.972 38.000 -0.084 0.000 1.076 112 I HN 0.063 nan 8.210 nan 0.000 0.415 113 L N 0.737 121.853 121.223 -0.180 0.000 2.017 113 L HA -0.229 4.112 4.340 0.002 0.000 0.208 113 L C 2.830 179.602 176.870 -0.164 0.000 1.073 113 L CA 1.816 56.471 54.840 -0.307 0.000 0.745 113 L CB -0.702 40.897 42.059 -0.767 0.000 0.894 113 L HN 0.318 nan 8.230 nan 0.000 0.432 114 S N 0.045 115.718 115.700 -0.045 0.000 2.370 114 S HA -0.240 4.231 4.470 0.002 0.000 0.226 114 S C 2.085 176.767 174.600 0.136 0.000 1.033 114 S CA 1.177 59.526 58.200 0.249 0.000 1.011 114 S CB -0.404 62.934 63.200 0.230 0.000 0.852 114 S HN 0.372 nan 8.310 nan 0.000 0.457 115 R N 0.534 121.049 120.500 0.025 0.000 2.075 115 R HA 0.117 4.458 4.340 0.002 0.000 0.226 115 R C 2.891 179.193 176.300 0.003 0.000 1.114 115 R CA 1.123 57.221 56.100 -0.003 0.000 0.972 115 R CB -0.645 29.612 30.300 -0.071 0.000 0.869 115 R HN 0.518 nan 8.270 nan 0.000 0.437 116 S N 0.292 115.980 115.700 -0.020 0.000 2.348 116 S HA -0.130 4.341 4.470 0.002 0.000 0.221 116 S C 1.961 176.603 174.600 0.070 0.000 1.033 116 S CA 1.701 59.902 58.200 0.001 0.000 1.010 116 S CB -0.121 63.068 63.200 -0.018 0.000 0.891 116 S HN 0.238 nan 8.310 nan 0.000 0.442 117 S N 0.646 116.418 115.700 0.120 0.000 2.383 117 S HA -0.045 4.426 4.470 0.002 0.000 0.229 117 S C 2.020 176.705 174.600 0.142 0.000 1.030 117 S CA 1.165 59.473 58.200 0.179 0.000 1.002 117 S CB -1.063 62.348 63.200 0.351 0.000 0.829 117 S HN 0.714 nan 8.310 nan 0.000 0.467 118 G N 1.425 110.302 108.800 0.127 0.000 2.440 118 G HA2 -0.160 3.800 3.960 0.002 0.000 0.218 118 G HA3 -0.160 3.800 3.960 0.002 0.000 0.218 118 G C 1.340 176.284 174.900 0.074 0.000 1.154 118 G CA 0.707 45.863 45.100 0.092 0.000 0.767 118 G HN 0.495 nan 8.290 nan 0.000 0.552 119 I N 1.097 121.706 120.570 0.066 0.000 2.353 119 I HA -0.067 4.104 4.170 0.002 0.000 0.248 119 I C 3.240 179.399 176.117 0.070 0.000 1.119 119 I CA 0.785 62.125 61.300 0.066 0.000 1.417 119 I CB -0.103 37.932 38.000 0.060 0.000 1.078 119 I HN 0.238 nan 8.210 nan 0.000 0.421 120 A N 0.283 123.143 122.820 0.067 0.000 1.902 120 A HA -0.201 4.120 4.320 0.002 0.000 0.217 120 A C 2.374 180.017 177.584 0.099 0.000 1.181 120 A CA 2.421 54.496 52.037 0.062 0.000 0.623 120 A CB -1.076 17.954 19.000 0.050 0.000 0.818 120 A HN 0.353 nan 8.150 nan 0.000 0.443 121 T N 0.230 114.848 114.554 0.106 0.000 2.746 121 T HA -0.023 4.328 4.350 0.002 0.000 0.267 121 T C 2.203 176.971 174.700 0.114 0.000 1.039 121 T CA 1.630 63.806 62.100 0.126 0.000 1.142 121 T CB -0.414 68.528 68.868 0.124 0.000 0.866 121 T HN 0.591 nan 8.240 nan 0.000 0.444 122 A N 0.972 123.842 122.820 0.084 0.000 1.930 122 A HA -0.037 4.284 4.320 0.002 0.000 0.217 122 A C 2.611 180.229 177.584 0.057 0.000 1.175 122 A CA 1.735 53.807 52.037 0.058 0.000 0.627 122 A CB -0.738 18.286 19.000 0.041 0.000 0.815 122 A HN 0.417 nan 8.150 nan 0.000 0.443 123 S N -1.441 114.303 115.700 0.074 0.000 2.345 123 S HA -0.160 4.310 4.470 0.002 0.000 0.220 123 S C 2.001 176.641 174.600 0.067 0.000 1.031 123 S CA 1.122 59.363 58.200 0.068 0.000 0.996 123 S CB -0.575 62.667 63.200 0.070 0.000 0.882 123 S HN 0.767 nan 8.310 nan 0.000 0.445 124 H N 1.463 120.536 119.070 0.006 0.000 2.353 124 H HA -0.020 4.537 4.556 0.002 0.000 0.300 124 H C 2.324 177.640 175.328 -0.021 0.000 1.090 124 H CA 1.746 57.789 56.048 -0.009 0.000 1.327 124 H CB -0.133 29.620 29.762 -0.014 0.000 1.383 124 H HN 0.290 nan 8.280 nan 0.000 0.508 125 K N 0.118 120.540 120.400 0.036 0.000 2.032 125 K HA -0.152 4.168 4.320 0.002 0.000 0.209 125 K C 2.235 178.793 176.600 -0.070 0.000 1.048 125 K CA 1.662 57.937 56.287 -0.019 0.000 0.927 125 K CB -0.025 32.492 32.500 0.028 0.000 0.712 125 K HN 0.115 nan 8.250 nan 0.000 0.441 126 I N 1.343 121.886 120.570 -0.044 0.000 2.163 126 I HA -0.233 3.938 4.170 0.002 0.000 0.240 126 I C 2.296 178.375 176.117 -0.062 0.000 1.081 126 I CA 1.056 62.330 61.300 -0.044 0.000 1.353 126 I CB -0.312 37.678 38.000 -0.017 0.000 1.054 126 I HN 0.258 nan 8.210 nan 0.000 0.407 127 I N -0.791 119.734 120.570 -0.075 0.000 2.226 127 I HA -0.337 3.834 4.170 0.002 0.000 0.245 127 I C 2.691 178.735 176.117 -0.121 0.000 1.100 127 I CA 1.510 62.769 61.300 -0.069 0.000 1.374 127 I CB -0.099 37.863 38.000 -0.064 0.000 1.057 127 I HN 0.288 nan 8.210 nan 0.000 0.413 128 S N 0.778 116.338 115.700 -0.234 0.000 2.359 128 S HA -0.260 4.211 4.470 0.002 0.000 0.224 128 S C 2.137 176.658 174.600 -0.131 0.000 1.035 128 S CA 1.922 59.974 58.200 -0.247 0.000 1.018 128 S CB -0.545 62.425 63.200 -0.383 0.000 0.876 128 S HN 0.578 nan 8.310 nan 0.000 0.448 129 L N 0.627 121.785 121.223 -0.107 0.000 2.093 129 L HA 0.080 4.421 4.340 0.002 0.000 0.208 129 L C 2.497 179.332 176.870 -0.058 0.000 1.085 129 L CA 1.422 56.219 54.840 -0.071 0.000 0.755 129 L CB -0.587 41.435 42.059 -0.062 0.000 0.904 129 L HN 0.444 nan 8.230 nan 0.000 0.435 130 A N -0.270 122.520 122.820 -0.052 0.000 2.016 130 A HA -0.166 4.155 4.320 0.002 0.000 0.217 130 A C 2.351 179.958 177.584 0.039 0.000 1.162 130 A CA 1.196 53.213 52.037 -0.032 0.000 0.662 130 A CB -0.427 18.559 19.000 -0.023 0.000 0.812 130 A HN 0.492 nan 8.150 nan 0.000 0.450 131 R N 0.379 120.884 120.500 0.009 0.000 2.275 131 R HA -0.022 4.319 4.340 0.002 0.000 0.199 131 R C 1.738 178.029 176.300 -0.015 0.000 0.989 131 R CA 1.199 57.299 56.100 0.001 0.000 1.016 131 R CB -0.116 30.157 30.300 -0.046 0.000 0.918 131 R HN 0.559 nan 8.270 nan 0.000 0.473 132 S N -1.150 114.534 115.700 -0.026 0.000 2.603 132 S HA -0.060 4.411 4.470 0.002 0.000 0.220 132 S C 1.469 176.059 174.600 -0.017 0.000 0.967 132 S CA 0.695 58.878 58.200 -0.028 0.000 0.920 132 S CB 0.284 63.461 63.200 -0.038 0.000 0.773 132 S HN 0.403 nan 8.310 nan 0.000 0.529 133 T N -3.372 111.178 114.554 -0.006 0.000 3.086 133 T HA 0.529 4.880 4.350 0.002 0.000 0.250 133 T C 1.568 176.278 174.700 0.016 0.000 1.074 133 T CA 0.625 62.722 62.100 -0.005 0.000 0.988 133 T CB -0.011 68.844 68.868 -0.023 0.000 0.988 133 T HN 1.031 nan 8.240 nan 0.000 0.530 134 G N 0.584 109.398 108.800 0.024 0.000 2.213 134 G HA2 -0.249 3.712 3.960 0.002 0.000 0.226 134 G HA3 -0.249 3.712 3.960 0.002 0.000 0.226 134 G C -0.159 174.770 174.900 0.048 0.000 0.992 134 G CA -0.142 44.971 45.100 0.022 0.000 0.632 134 G HN 0.671 nan 8.290 nan 0.000 0.511 135 Y N 2.615 122.878 120.300 -0.062 0.000 2.569 135 Y HA 0.487 5.038 4.550 0.002 0.000 0.332 135 Y C 1.262 177.134 175.900 -0.046 0.000 1.120 135 Y CA 0.404 58.466 58.100 -0.064 0.000 1.416 135 Y CB 0.564 38.951 38.460 -0.122 0.000 1.210 135 Y HN 0.131 nan 8.280 nan 0.000 0.528 136 K N 4.698 124.790 120.400 -0.514 0.000 2.399 136 K HA 0.234 4.555 4.320 0.002 0.000 0.204 136 K C 0.994 177.220 176.600 -0.624 0.000 1.023 136 K CA 0.152 56.176 56.287 -0.439 0.000 1.127 136 K CB 0.524 32.893 32.500 -0.219 0.000 0.856 136 K HN 0.872 nan 8.250 nan 0.000 0.514 137 G N 1.106 109.073 108.800 -1.387 0.000 2.485 137 G HA2 0.084 4.044 3.960 0.002 0.000 0.260 137 G HA3 0.084 4.044 3.960 0.002 0.000 0.260 137 G C -0.050 174.618 174.900 -0.387 0.000 1.459 137 G CA -0.179 44.410 45.100 -0.851 0.000 1.060 137 G HN 0.199 nan 8.290 nan 0.000 0.546 138 T N -2.272 112.286 114.554 0.007 0.000 2.885 138 T HA 0.625 4.976 4.350 0.002 0.000 0.285 138 T C -0.551 174.286 174.700 0.228 0.000 1.019 138 T CA -0.823 61.326 62.100 0.082 0.000 1.010 138 T CB 1.665 70.557 68.868 0.040 0.000 1.022 138 T HN 0.197 nan 8.240 nan 0.000 0.466 139 I N 2.404 123.071 120.570 0.162 0.000 2.354 139 I HA 0.666 4.837 4.170 0.002 0.000 0.292 139 I C 0.444 176.635 176.117 0.123 0.000 0.989 139 I CA -0.815 60.586 61.300 0.169 0.000 1.188 139 I CB 0.731 38.804 38.000 0.121 0.000 1.342 139 I HN 1.051 nan 8.210 nan 0.000 0.457 140 A N 4.569 127.473 122.820 0.141 0.000 2.386 140 A HA 0.914 5.235 4.320 0.002 0.000 0.308 140 A C 0.225 177.926 177.584 0.194 0.000 1.128 140 A CA -0.278 51.847 52.037 0.147 0.000 0.789 140 A CB 1.478 20.549 19.000 0.118 0.000 1.325 140 A HN 0.752 nan 8.150 nan 0.000 0.437 141 G N -0.777 108.152 108.800 0.215 0.000 2.630 141 G HA2 0.602 4.563 3.960 0.002 0.000 0.223 141 G HA3 0.602 4.563 3.960 0.002 0.000 0.223 141 G C 0.265 175.306 174.900 0.236 0.000 1.434 141 G CA 0.531 45.793 45.100 0.271 0.000 1.057 141 G HN 1.606 nan 8.290 nan 0.000 0.570 142 T N -4.273 110.417 114.554 0.227 0.000 2.598 142 T HA 0.462 4.813 4.350 0.002 0.000 0.289 142 T C 0.344 174.985 174.700 -0.099 0.000 1.056 142 T CA -0.749 61.364 62.100 0.023 0.000 1.088 142 T CB 1.696 70.622 68.868 0.098 0.000 1.519 142 T HN 0.249 nan 8.240 nan 0.000 0.488 143 R N 0.032 120.469 120.500 -0.106 0.000 2.507 143 R HA 0.268 4.609 4.340 0.002 0.000 0.298 143 R C 0.324 176.586 176.300 -0.063 0.000 0.999 143 R CA -0.151 55.868 56.100 -0.134 0.000 1.082 143 R CB 0.161 30.384 30.300 -0.129 0.000 1.246 143 R HN 0.447 nan 8.270 nan 0.000 0.553 144 K N 1.617 122.047 120.400 0.050 0.000 3.226 144 K HA 0.033 4.354 4.320 0.002 0.000 0.268 144 K C 0.238 176.922 176.600 0.140 0.000 1.217 144 K CA 0.038 56.384 56.287 0.098 0.000 1.242 144 K CB 0.282 32.848 32.500 0.111 0.000 1.389 144 K HN 0.137 nan 8.250 nan 0.000 0.406 145 T N -2.289 112.260 114.554 -0.008 0.000 2.816 145 T HA 0.123 4.474 4.350 0.002 0.000 0.282 145 T C 0.607 175.294 174.700 -0.022 0.000 0.993 145 T CA -0.696 61.371 62.100 -0.054 0.000 0.994 145 T CB 1.134 69.888 68.868 -0.190 0.000 1.025 145 T HN -0.050 nan 8.240 nan 0.000 0.529 146 T N 3.743 118.282 114.554 -0.024 0.000 2.834 146 T HA 0.295 4.646 4.350 0.002 0.000 0.298 146 T C -2.299 172.387 174.700 -0.024 0.000 0.966 146 T CA -0.530 61.556 62.100 -0.023 0.000 1.141 146 T CB 0.154 68.999 68.868 -0.039 0.000 0.905 146 T HN 0.485 nan 8.240 nan 0.000 0.535 147 P HA 0.158 nan 4.420 nan 0.000 0.262 147 P C 1.086 178.400 177.300 0.024 0.000 1.182 147 P CA 0.830 63.931 63.100 0.003 0.000 0.761 147 P CB 0.220 31.924 31.700 0.006 0.000 0.795 148 G N 2.440 111.269 108.800 0.049 0.000 2.212 148 G HA2 -0.288 3.673 3.960 0.002 0.000 0.266 148 G HA3 -0.288 3.673 3.960 0.002 0.000 0.266 148 G C 0.354 175.341 174.900 0.145 0.000 0.978 148 G CA 0.227 45.391 45.100 0.106 0.000 0.632 148 G HN 0.560 nan 8.290 nan 0.000 0.537 149 L N 0.136 121.400 121.223 0.068 0.000 3.122 149 L HA 0.535 4.876 4.340 0.002 0.000 0.274 149 L C 1.998 178.870 176.870 0.003 0.000 1.222 149 L CA 0.723 55.593 54.840 0.050 0.000 1.028 149 L CB 0.058 42.083 42.059 -0.057 0.000 1.386 149 L HN 0.270 nan 8.230 nan 0.000 0.578 150 R N -0.331 120.169 120.500 0.000 0.000 2.091 150 R HA -0.189 4.152 4.340 0.002 0.000 0.238 150 R C 2.254 178.554 176.300 0.001 0.000 1.136 150 R CA 1.865 57.909 56.100 -0.093 0.000 0.959 150 R CB -0.084 30.091 30.300 -0.208 0.000 0.856 150 R HN 0.372 nan 8.270 nan 0.000 0.437 151 R N 0.232 120.842 120.500 0.183 0.000 2.083 151 R HA -0.181 4.160 4.340 0.002 0.000 0.237 151 R C 2.283 178.694 176.300 0.185 0.000 1.137 151 R CA 1.864 58.149 56.100 0.308 0.000 0.951 151 R CB -0.397 30.109 30.300 0.344 0.000 0.851 151 R HN 0.319 nan 8.270 nan 0.000 0.434 152 L N 1.222 122.413 121.223 -0.055 0.000 2.056 152 L HA -0.081 4.260 4.340 0.002 0.000 0.207 152 L C 1.726 178.515 176.870 -0.134 0.000 1.078 152 L CA 1.804 56.397 54.840 -0.411 0.000 0.749 152 L CB -0.275 41.347 42.059 -0.728 0.000 0.901 152 L HN 0.213 nan 8.230 nan 0.000 0.433 153 E N -0.647 119.496 120.200 -0.095 0.000 2.106 153 E HA -0.176 4.175 4.350 0.002 0.000 0.192 153 E C 1.990 178.555 176.600 -0.058 0.000 0.984 153 E CA 0.805 57.159 56.400 -0.078 0.000 0.806 153 E CB -0.040 29.592 29.700 -0.114 0.000 0.750 153 E HN 0.379 nan 8.360 nan 0.000 0.458 154 K N 0.503 120.878 120.400 -0.041 0.000 2.057 154 K HA -0.151 4.170 4.320 0.002 0.000 0.206 154 K C 2.044 178.683 176.600 0.066 0.000 1.050 154 K CA 0.910 57.190 56.287 -0.013 0.000 0.935 154 K CB -0.505 32.026 32.500 0.052 0.000 0.715 154 K HN 0.234 nan 8.250 nan 0.000 0.439 155 Y N 2.052 122.355 120.300 0.006 0.000 2.165 155 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 155 Y C 2.280 178.132 175.900 -0.081 0.000 1.155 155 Y CA 1.757 59.857 58.100 -0.001 0.000 1.164 155 Y CB -0.108 38.432 38.460 0.135 0.000 0.978 155 Y HN -0.025 nan 8.280 nan 0.000 0.513 156 S N 0.221 115.982 115.700 0.103 0.000 2.423 156 S HA -0.193 4.278 4.470 0.002 0.000 0.231 156 S C 1.894 176.452 174.600 -0.070 0.000 1.014 156 S CA 1.535 59.741 58.200 0.011 0.000 0.965 156 S CB -0.313 62.914 63.200 0.044 0.000 0.785 156 S HN 0.512 nan 8.310 nan 0.000 0.495 157 M N 0.609 120.172 119.600 -0.062 0.000 2.132 157 M HA -0.006 4.475 4.480 0.002 0.000 0.263 157 M C 1.896 178.127 176.300 -0.116 0.000 1.065 157 M CA 1.252 56.526 55.300 -0.043 0.000 1.122 157 M CB -0.449 32.143 32.600 -0.013 0.000 1.365 157 M HN 0.257 nan 8.290 nan 0.000 0.411 158 L N -0.672 120.410 121.223 -0.234 0.000 2.083 158 L HA -0.183 4.158 4.340 0.002 0.000 0.209 158 L C 2.280 178.796 176.870 -0.590 0.000 1.083 158 L CA 0.856 55.469 54.840 -0.378 0.000 0.752 158 L CB -0.483 41.264 42.059 -0.520 0.000 0.899 158 L HN 0.132 nan 8.230 nan 0.000 0.433 159 V N -0.377 119.124 119.914 -0.688 0.000 2.719 159 V HA -0.097 4.024 4.120 0.002 0.000 0.252 159 V C 2.403 178.407 176.094 -0.150 0.000 1.065 159 V CA 1.604 63.574 62.300 -0.550 0.000 1.086 159 V CB -0.727 30.839 31.823 -0.427 0.000 0.700 159 V HN 0.548 nan 8.190 nan 0.000 0.467 160 G N -0.579 108.169 108.800 -0.088 0.000 2.650 160 G HA2 0.276 4.237 3.960 0.002 0.000 0.214 160 G HA3 0.276 4.237 3.960 0.002 0.000 0.214 160 G C 1.292 176.267 174.900 0.124 0.000 1.136 160 G CA 0.824 45.956 45.100 0.053 0.000 0.789 160 G HN 0.904 nan 8.290 nan 0.000 0.536 161 G N -1.952 106.878 108.800 0.051 0.000 2.179 161 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 161 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 161 G C 0.403 175.326 174.900 0.038 0.000 0.990 161 G CA 0.115 45.263 45.100 0.080 0.000 0.646 161 G HN 0.565 nan 8.290 nan 0.000 0.517 162 C N 0.350 119.664 119.300 0.022 0.000 2.352 162 C HA 0.728 5.189 4.460 0.002 0.000 0.387 162 C C 0.556 175.562 174.990 0.026 0.000 1.294 162 C CA -0.761 58.276 59.018 0.031 0.000 2.137 162 C CB 1.475 29.245 27.740 0.049 0.000 2.146 162 C HN 0.523 nan 8.230 nan 0.000 0.559 163 D N 0.262 120.687 120.400 0.043 0.000 2.210 163 D HA 0.181 4.822 4.640 0.002 0.000 0.249 163 D C 0.997 177.335 176.300 0.063 0.000 1.062 163 D CA 0.129 54.154 54.000 0.041 0.000 0.891 163 D CB 1.593 42.410 40.800 0.028 0.000 1.186 163 D HN 0.761 nan 8.370 nan 0.000 0.432 164 T N 0.433 115.025 114.554 0.064 0.000 3.043 164 T HA 0.028 4.379 4.350 0.002 0.000 0.263 164 T C 0.968 175.761 174.700 0.155 0.000 1.094 164 T CA 0.919 63.065 62.100 0.075 0.000 1.127 164 T CB -0.194 68.721 68.868 0.078 0.000 0.905 164 T HN 0.810 nan 8.240 nan 0.000 0.490 165 H N 1.124 120.212 119.070 0.030 0.000 1.635 165 H HA -0.199 4.358 4.556 0.001 0.000 0.093 165 H C 0.119 175.469 175.328 0.036 0.000 0.999 165 H CA -0.042 56.023 56.048 0.029 0.000 1.853 165 H CB -0.228 29.547 29.762 0.022 0.000 2.240 165 H HN 0.675 nan 8.280 nan 0.000 0.933 166 R N 1.288 122.072 120.500 0.473 0.000 2.640 166 R HA -0.073 4.268 4.340 0.002 0.000 0.270 166 R C 0.322 176.706 176.300 0.139 0.000 1.024 166 R CA 0.667 56.907 56.100 0.233 0.000 1.085 166 R CB 0.092 30.496 30.300 0.173 0.000 0.963 166 R HN 0.577 nan 8.270 nan 0.000 0.426 167 Y N 1.937 122.257 120.300 0.034 0.000 2.243 167 Y HA -0.106 4.445 4.550 0.002 0.000 0.293 167 Y C 0.062 175.958 175.900 -0.006 0.000 1.124 167 Y CA 2.054 60.160 58.100 0.011 0.000 1.159 167 Y CB 0.388 38.859 38.460 0.018 0.000 1.008 167 Y HN 0.969 nan 8.280 nan 0.000 0.527 168 D N -2.911 117.588 120.400 0.165 0.000 2.825 168 D HA 0.133 4.774 4.640 0.002 0.000 0.327 168 D C -0.011 176.323 176.300 0.055 0.000 1.277 168 D CA -0.561 53.487 54.000 0.080 0.000 0.950 168 D CB -0.040 40.873 40.800 0.188 0.000 1.438 168 D HN -0.020 nan 8.370 nan 0.000 0.526 169 L N -0.219 121.027 121.223 0.038 0.000 2.633 169 L HA 0.039 4.380 4.340 0.002 0.000 0.235 169 L C 0.995 177.886 176.870 0.034 0.000 1.163 169 L CA 0.817 55.674 54.840 0.028 0.000 0.859 169 L CB -0.330 41.746 42.059 0.027 0.000 0.973 169 L HN 0.343 nan 8.230 nan 0.000 0.451 170 S N -2.184 113.544 115.700 0.048 0.000 2.539 170 S HA 0.078 4.549 4.470 0.002 0.000 0.221 170 S C 1.827 176.445 174.600 0.030 0.000 0.987 170 S CA -0.142 58.078 58.200 0.034 0.000 0.929 170 S CB 0.732 63.953 63.200 0.034 0.000 0.832 170 S HN 0.263 nan 8.310 nan 0.000 0.492 171 S N 1.514 117.244 115.700 0.051 0.000 2.341 171 S HA 0.283 4.754 4.470 0.002 0.000 0.216 171 S C 0.540 175.158 174.600 0.031 0.000 1.034 171 S CA 0.495 58.725 58.200 0.051 0.000 0.964 171 S CB 0.049 63.311 63.200 0.104 0.000 0.882 171 S HN 0.548 nan 8.310 nan 0.000 0.469 172 M N 1.589 121.210 119.600 0.036 0.000 2.324 172 M HA 0.422 4.902 4.480 0.002 0.000 0.288 172 M C -1.894 174.409 176.300 0.004 0.000 1.097 172 M CA -0.504 54.809 55.300 0.023 0.000 0.928 172 M CB 1.701 34.333 32.600 0.053 0.000 1.648 172 M HN -0.104 nan 8.290 nan 0.000 0.460 173 V N 5.477 125.381 119.914 -0.016 0.000 2.572 173 V HA 0.224 4.345 4.120 0.002 0.000 0.291 173 V C 0.057 176.107 176.094 -0.073 0.000 1.039 173 V CA 0.374 62.649 62.300 -0.041 0.000 1.055 173 V CB 0.925 32.722 31.823 -0.043 0.000 0.969 173 V HN 0.883 nan 8.190 nan 0.000 0.482 174 M N 6.169 125.692 119.600 -0.129 0.000 2.035 174 M HA 0.463 4.944 4.480 0.002 0.000 0.286 174 M C -1.270 174.787 176.300 -0.406 0.000 0.907 174 M CA -0.256 54.936 55.300 -0.180 0.000 0.935 174 M CB 1.384 33.911 32.600 -0.122 0.000 1.557 174 M HN 0.467 nan 8.290 nan 0.000 0.426 175 L N 3.788 124.762 121.223 -0.415 0.000 2.275 175 L HA 0.517 4.858 4.340 0.002 0.000 0.288 175 L C -0.246 176.379 176.870 -0.408 0.000 1.046 175 L CA -0.565 53.891 54.840 -0.639 0.000 0.805 175 L CB 0.945 42.806 42.059 -0.329 0.000 1.193 175 L HN 0.529 nan 8.230 nan 0.000 0.426 176 K N 0.569 120.752 120.400 -0.362 0.000 2.279 176 K HA 0.270 4.591 4.320 0.002 0.000 0.238 176 K C 0.554 177.032 176.600 -0.203 0.000 1.084 176 K CA -0.575 55.599 56.287 -0.187 0.000 0.885 176 K CB 0.718 33.166 32.500 -0.087 0.000 1.319 176 K HN 0.520 nan 8.250 nan 0.000 0.494 177 D N -0.480 119.656 120.400 -0.439 0.000 2.158 177 D HA -0.220 4.421 4.640 0.002 0.000 0.197 177 D C 0.640 176.063 176.300 -1.462 0.000 0.995 177 D CA 1.761 55.125 54.000 -1.061 0.000 0.846 177 D CB -0.350 39.752 40.800 -1.164 0.000 0.941 177 D HN 0.459 nan 8.370 nan 0.000 0.456 178 N N -0.027 118.246 118.700 -0.712 0.000 2.025 178 N HA -0.210 4.531 4.740 0.002 0.000 0.194 178 N C 1.651 177.081 175.510 -0.133 0.000 1.044 178 N CA 1.463 54.385 53.050 -0.214 0.000 0.851 178 N CB -0.375 38.044 38.487 -0.112 0.000 1.036 178 N HN 0.286 nan 8.380 nan 0.000 0.422 179 H N 0.488 119.457 119.070 -0.168 0.000 2.319 179 H HA -0.104 4.453 4.556 0.002 0.000 0.297 179 H C 2.020 177.289 175.328 -0.099 0.000 1.097 179 H CA 1.132 57.122 56.048 -0.097 0.000 1.285 179 H CB -0.399 29.303 29.762 -0.100 0.000 1.368 179 H HN 0.234 nan 8.280 nan 0.000 0.495 180 I N 0.148 120.676 120.570 -0.070 0.000 2.179 180 I HA -0.249 3.922 4.170 0.002 0.000 0.242 180 I C 1.534 177.662 176.117 0.020 0.000 1.088 180 I CA 1.262 62.507 61.300 -0.092 0.000 1.357 180 I CB -0.506 37.369 38.000 -0.208 0.000 1.051 180 I HN 0.255 nan 8.210 nan 0.000 0.409 181 W N 1.120 122.436 121.300 0.025 0.000 2.318 181 W HA -0.198 4.464 4.660 0.002 0.000 0.313 181 W C 2.750 179.271 176.519 0.003 0.000 1.221 181 W CA 1.762 59.112 57.345 0.008 0.000 1.266 181 W CB -1.804 27.657 29.460 0.001 0.000 1.150 181 W HN 0.344 nan 8.180 nan 0.000 0.496 182 A N 0.594 123.552 122.820 0.230 0.000 1.877 182 A HA -0.214 4.107 4.320 0.002 0.000 0.216 182 A C 2.005 179.637 177.584 0.081 0.000 1.186 182 A CA 3.122 55.233 52.037 0.124 0.000 0.620 182 A CB -1.366 17.675 19.000 0.068 0.000 0.822 182 A HN 0.321 nan 8.150 nan 0.000 0.443 183 T N -4.173 110.423 114.554 0.070 0.000 3.055 183 T HA 0.372 4.723 4.350 0.002 0.000 0.265 183 T C 1.609 176.341 174.700 0.054 0.000 1.111 183 T CA 1.240 63.371 62.100 0.051 0.000 1.118 183 T CB -0.139 68.753 68.868 0.040 0.000 0.909 183 T HN 1.789 nan 8.240 nan 0.000 0.501 184 G N 1.107 109.954 108.800 0.079 0.000 4.933 184 G HA2 -0.284 3.677 3.960 0.002 0.000 0.285 184 G HA3 -0.284 3.677 3.960 0.002 0.000 0.285 184 G C 0.340 175.280 174.900 0.067 0.000 1.596 184 G CA 0.193 45.342 45.100 0.081 0.000 1.081 184 G HN 1.060 nan 8.290 nan 0.000 0.710 185 S N 0.622 116.346 115.700 0.040 0.000 2.584 185 S HA 0.592 5.063 4.470 0.002 0.000 0.273 185 S C 1.777 176.381 174.600 0.006 0.000 1.311 185 S CA 0.123 58.338 58.200 0.024 0.000 1.034 185 S CB 0.827 64.037 63.200 0.016 0.000 0.939 185 S HN 0.548 nan 8.310 nan 0.000 0.513 186 I N 3.400 123.964 120.570 -0.010 0.000 2.493 186 I HA -0.124 4.047 4.170 0.002 0.000 0.254 186 I C 1.987 178.086 176.117 -0.031 0.000 1.160 186 I CA 1.072 62.352 61.300 -0.033 0.000 1.445 186 I CB -0.347 37.621 38.000 -0.052 0.000 1.086 186 I HN 0.681 nan 8.210 nan 0.000 0.433 187 T N 0.200 114.742 114.554 -0.021 0.000 3.023 187 T HA -0.053 4.298 4.350 0.002 0.000 0.266 187 T C 1.458 176.153 174.700 -0.009 0.000 1.093 187 T CA 0.996 63.085 62.100 -0.018 0.000 1.129 187 T CB -0.188 68.673 68.868 -0.013 0.000 0.899 187 T HN 0.328 nan 8.240 nan 0.000 0.491 188 N N 1.171 119.871 118.700 -0.001 0.000 2.336 188 N HA 0.235 4.976 4.740 0.002 0.000 0.177 188 N C 2.067 177.581 175.510 0.007 0.000 1.018 188 N CA 0.837 53.891 53.050 0.007 0.000 0.878 188 N CB -0.348 38.148 38.487 0.015 0.000 0.997 188 N HN 0.324 nan 8.380 nan 0.000 0.433 189 A N 0.432 123.254 122.820 0.004 0.000 1.877 189 A HA -0.094 4.227 4.320 0.002 0.000 0.216 189 A C 2.200 179.780 177.584 -0.007 0.000 1.186 189 A CA 1.415 53.455 52.037 0.005 0.000 0.620 189 A CB -0.884 18.112 19.000 -0.006 0.000 0.822 189 A HN 0.103 nan 8.150 nan 0.000 0.443 190 V N 0.263 120.164 119.914 -0.021 0.000 2.548 190 V HA -0.218 3.903 4.120 0.002 0.000 0.249 190 V C 2.487 178.574 176.094 -0.012 0.000 1.055 190 V CA 2.188 64.472 62.300 -0.027 0.000 1.065 190 V CB -0.633 31.166 31.823 -0.041 0.000 0.681 190 V HN 0.695 nan 8.190 nan 0.000 0.462 191 K N 0.520 120.917 120.400 -0.006 0.000 2.002 191 K HA -0.224 4.097 4.320 0.002 0.000 0.209 191 K C 2.068 178.673 176.600 0.008 0.000 1.048 191 K CA 1.952 58.240 56.287 0.003 0.000 0.930 191 K CB -0.214 32.289 32.500 0.005 0.000 0.714 191 K HN 0.438 nan 8.250 nan 0.000 0.438 192 N N 0.791 119.497 118.700 0.010 0.000 2.084 192 N HA -0.162 4.579 4.740 0.002 0.000 0.190 192 N C 1.857 177.376 175.510 0.014 0.000 1.030 192 N CA 1.423 54.482 53.050 0.015 0.000 0.849 192 N CB -0.496 38.003 38.487 0.020 0.000 1.012 192 N HN 0.329 nan 8.380 nan 0.000 0.423 193 A N 1.556 124.382 122.820 0.010 0.000 1.892 193 A HA -0.202 4.119 4.320 0.002 0.000 0.218 193 A C 2.293 179.879 177.584 0.003 0.000 1.188 193 A CA 1.904 53.944 52.037 0.005 0.000 0.631 193 A CB -0.557 18.437 19.000 -0.011 0.000 0.822 193 A HN 0.195 nan 8.150 nan 0.000 0.447 194 R N 0.081 120.583 120.500 0.004 0.000 2.148 194 R HA 0.045 4.386 4.340 0.002 0.000 0.227 194 R C 2.034 178.347 176.300 0.022 0.000 1.103 194 R CA 1.617 57.724 56.100 0.013 0.000 0.983 194 R CB -0.856 29.453 30.300 0.015 0.000 0.874 194 R HN 0.420 nan 8.270 nan 0.000 0.451 195 A N -0.181 122.651 122.820 0.020 0.000 1.933 195 A HA -0.110 4.211 4.320 0.002 0.000 0.218 195 A C 2.103 179.700 177.584 0.023 0.000 1.175 195 A CA 1.936 53.987 52.037 0.023 0.000 0.628 195 A CB -0.574 18.438 19.000 0.020 0.000 0.814 195 A HN 0.267 nan 8.150 nan 0.000 0.444 196 V N -2.647 117.277 119.914 0.016 0.000 2.672 196 V HA -0.104 4.017 4.120 0.002 0.000 0.242 196 V C 2.512 178.607 176.094 0.001 0.000 1.059 196 V CA 0.935 63.242 62.300 0.011 0.000 1.081 196 V CB -1.272 30.558 31.823 0.011 0.000 0.752 196 V HN 0.825 nan 8.190 nan 0.000 0.472 197 C N 1.467 120.764 119.300 -0.005 0.000 2.432 197 C HA 0.508 4.969 4.460 0.002 0.000 0.282 197 C C 1.869 176.833 174.990 -0.044 0.000 1.388 197 C CA -0.065 58.938 59.018 -0.025 0.000 1.777 197 C CB -1.813 25.912 27.740 -0.024 0.000 1.882 197 C HN 1.493 nan 8.230 nan 0.000 0.520 198 G N 1.002 109.799 108.800 -0.005 0.000 2.645 198 G HA2 -0.283 3.678 3.960 0.002 0.000 0.246 198 G HA3 -0.283 3.678 3.960 0.002 0.000 0.246 198 G C 0.002 174.922 174.900 0.034 0.000 1.322 198 G CA 0.572 45.689 45.100 0.028 0.000 0.898 198 G HN 1.275 nan 8.290 nan 0.000 0.573 199 F N -0.839 119.115 119.950 0.007 0.000 2.416 199 F HA 0.540 5.068 4.527 0.002 0.000 0.296 199 F C 2.467 178.273 175.800 0.010 0.000 1.099 199 F CA 1.413 59.418 58.000 0.008 0.000 1.427 199 F CB -0.659 38.348 39.000 0.012 0.000 1.079 199 F HN 0.822 nan 8.300 nan 0.000 0.536 200 A N 0.775 122.987 122.820 -1.013 0.000 2.168 200 A HA 0.242 4.563 4.320 0.002 0.000 0.215 200 A C 0.872 178.298 177.584 -0.263 0.000 1.152 200 A CA 0.963 52.575 52.037 -0.709 0.000 0.716 200 A CB -0.932 17.594 19.000 -0.790 0.000 0.794 200 A HN 0.365 nan 8.150 nan 0.000 0.465 201 V N -0.628 119.182 119.914 -0.174 0.000 2.735 201 V HA 0.495 4.616 4.120 0.002 0.000 0.310 201 V C -0.695 175.378 176.094 -0.035 0.000 1.061 201 V CA -1.220 61.032 62.300 -0.081 0.000 0.913 201 V CB 1.775 33.557 31.823 -0.069 0.000 1.005 201 V HN 0.317 nan 8.190 nan 0.000 0.428 202 K N 5.086 125.476 120.400 -0.015 0.000 2.154 202 K HA 0.585 4.906 4.320 0.002 0.000 0.264 202 K C -0.872 175.721 176.600 -0.012 0.000 1.008 202 K CA -0.336 55.947 56.287 -0.005 0.000 0.937 202 K CB 1.489 33.991 32.500 0.005 0.000 1.002 202 K HN 0.652 nan 8.250 nan 0.000 0.469 203 I N 1.660 122.218 120.570 -0.019 0.000 2.436 203 I HA 0.180 4.351 4.170 0.002 0.000 0.289 203 I C -0.322 175.770 176.117 -0.041 0.000 1.010 203 I CA -0.505 60.775 61.300 -0.034 0.000 1.098 203 I CB 1.856 39.832 38.000 -0.040 0.000 1.266 203 I HN 0.623 nan 8.210 nan 0.000 0.434 204 E N 6.034 126.205 120.200 -0.049 0.000 2.199 204 E HA 0.662 5.012 4.350 0.002 0.000 0.269 204 E C -1.743 174.802 176.600 -0.093 0.000 0.899 204 E CA -0.663 55.707 56.400 -0.051 0.000 0.772 204 E CB 2.204 31.897 29.700 -0.011 0.000 1.155 204 E HN 0.344 nan 8.360 nan 0.000 0.408 205 V N 3.580 123.433 119.914 -0.101 0.000 2.540 205 V HA 0.257 4.378 4.120 0.002 0.000 0.302 205 V C -0.361 175.662 176.094 -0.119 0.000 1.035 205 V CA -0.863 61.361 62.300 -0.128 0.000 0.873 205 V CB 1.571 33.317 31.823 -0.128 0.000 0.992 205 V HN 0.770 nan 8.190 nan 0.000 0.428 206 E N 3.177 123.297 120.200 -0.133 0.000 2.105 206 E HA 0.367 4.717 4.350 0.002 0.000 0.285 206 E C -0.869 175.662 176.600 -0.116 0.000 1.055 206 E CA -0.339 55.992 56.400 -0.114 0.000 0.843 206 E CB 0.655 30.284 29.700 -0.119 0.000 1.067 206 E HN 0.825 nan 8.360 nan 0.000 0.398 207 C N 3.893 123.137 119.300 -0.094 0.000 2.407 207 C HA 0.433 4.894 4.460 0.002 0.000 0.366 207 C C 0.965 175.920 174.990 -0.058 0.000 1.213 207 C CA -0.717 58.252 59.018 -0.082 0.000 2.011 207 C CB 0.840 28.530 27.740 -0.083 0.000 2.306 207 C HN 0.835 nan 8.230 nan 0.000 0.527 208 L N 1.017 122.216 121.223 -0.040 0.000 2.588 208 L HA 0.239 4.580 4.340 0.002 0.000 0.194 208 L C 1.230 178.092 176.870 -0.013 0.000 1.070 208 L CA 1.024 55.853 54.840 -0.019 0.000 0.852 208 L CB -0.680 41.380 42.059 0.002 0.000 1.199 208 L HN 0.821 nan 8.230 nan 0.000 0.486 209 S N -1.782 113.910 115.700 -0.012 0.000 2.648 209 S HA 0.310 4.781 4.470 0.002 0.000 0.305 209 S C 0.832 175.421 174.600 -0.019 0.000 1.094 209 S CA -0.502 57.693 58.200 -0.008 0.000 0.983 209 S CB 1.737 64.939 63.200 0.002 0.000 1.101 209 S HN 0.238 nan 8.310 nan 0.000 0.514 210 E N 0.837 121.029 120.200 -0.014 0.000 2.130 210 E HA -0.275 4.076 4.350 0.002 0.000 0.196 210 E C 0.696 177.279 176.600 -0.029 0.000 0.998 210 E CA 2.106 58.493 56.400 -0.021 0.000 0.806 210 E CB -0.435 29.261 29.700 -0.008 0.000 0.738 210 E HN 0.768 nan 8.360 nan 0.000 0.459 211 D N 0.630 121.020 120.400 -0.017 0.000 2.177 211 D HA -0.239 4.402 4.640 0.002 0.000 0.189 211 D C 1.823 178.105 176.300 -0.031 0.000 1.002 211 D CA 1.958 55.948 54.000 -0.016 0.000 0.845 211 D CB -0.293 40.505 40.800 -0.003 0.000 0.960 211 D HN 0.342 nan 8.370 nan 0.000 0.447 212 E N 0.184 120.364 120.200 -0.034 0.000 2.038 212 E HA -0.138 4.213 4.350 0.002 0.000 0.195 212 E C 2.013 178.565 176.600 -0.081 0.000 1.000 212 E CA 1.097 57.466 56.400 -0.052 0.000 0.803 212 E CB -0.222 29.445 29.700 -0.054 0.000 0.750 212 E HN 0.273 nan 8.360 nan 0.000 0.448 213 A N 0.692 123.459 122.820 -0.088 0.000 2.259 213 A HA -0.097 4.224 4.320 0.002 0.000 0.212 213 A C 1.926 179.418 177.584 -0.154 0.000 1.178 213 A CA 1.181 53.140 52.037 -0.131 0.000 0.734 213 A CB -0.405 18.529 19.000 -0.110 0.000 0.774 213 A HN 0.144 nan 8.150 nan 0.000 0.481 214 T N 0.070 114.561 114.554 -0.105 0.000 2.904 214 T HA -0.047 4.304 4.350 0.002 0.000 0.243 214 T C 1.868 176.512 174.700 -0.094 0.000 1.024 214 T CA 1.146 63.192 62.100 -0.090 0.000 1.158 214 T CB -0.163 68.677 68.868 -0.047 0.000 0.867 214 T HN 0.857 nan 8.240 nan 0.000 0.429 215 E N 1.943 122.100 120.200 -0.072 0.000 2.150 215 E HA 0.045 4.396 4.350 0.002 0.000 0.193 215 E C 2.314 178.865 176.600 -0.083 0.000 0.985 215 E CA 0.972 57.335 56.400 -0.061 0.000 0.814 215 E CB -0.338 29.339 29.700 -0.039 0.000 0.752 215 E HN 0.398 nan 8.360 nan 0.000 0.466 216 A N 2.325 125.079 122.820 -0.110 0.000 1.883 216 A HA -0.171 4.150 4.320 0.002 0.000 0.217 216 A C 2.314 179.787 177.584 -0.185 0.000 1.186 216 A CA 1.661 53.614 52.037 -0.139 0.000 0.624 216 A CB -0.638 18.261 19.000 -0.167 0.000 0.822 216 A HN 0.345 nan 8.150 nan 0.000 0.444 217 I N -0.337 120.079 120.570 -0.255 0.000 2.676 217 I HA -0.121 4.050 4.170 0.002 0.000 0.259 217 I C 2.055 178.077 176.117 -0.159 0.000 1.194 217 I CA 0.850 61.945 61.300 -0.341 0.000 1.473 217 I CB -1.457 36.269 38.000 -0.457 0.000 1.096 217 I HN 0.404 nan 8.210 nan 0.000 0.443 218 E N 2.000 122.133 120.200 -0.112 0.000 2.004 218 E HA -0.094 4.257 4.350 0.002 0.000 0.192 218 E C 2.387 178.961 176.600 -0.042 0.000 0.987 218 E CA 1.311 57.677 56.400 -0.056 0.000 0.822 218 E CB -0.303 29.370 29.700 -0.045 0.000 0.779 218 E HN 0.365 nan 8.360 nan 0.000 0.458 219 A N 0.546 123.338 122.820 -0.045 0.000 2.023 219 A HA -0.182 4.139 4.320 0.002 0.000 0.223 219 A C 1.710 179.273 177.584 -0.034 0.000 1.180 219 A CA 2.382 54.398 52.037 -0.035 0.000 0.659 219 A CB -0.655 18.322 19.000 -0.039 0.000 0.817 219 A HN 0.504 nan 8.150 nan 0.000 0.466 220 G N -3.234 105.535 108.800 -0.052 0.000 2.245 220 G HA2 0.362 4.323 3.960 0.002 0.000 0.116 220 G HA3 0.362 4.323 3.960 0.002 0.000 0.116 220 G C -0.000 174.861 174.900 -0.064 0.000 1.054 220 G CA 0.038 45.107 45.100 -0.052 0.000 0.728 220 G HN 1.516 nan 8.290 nan 0.000 0.483 221 A N 0.137 122.906 122.820 -0.086 0.000 2.409 221 A HA 0.606 4.927 4.320 0.002 0.000 0.262 221 A C 1.095 178.638 177.584 -0.068 0.000 1.113 221 A CA 0.382 52.368 52.037 -0.086 0.000 0.790 221 A CB 0.385 19.315 19.000 -0.115 0.000 1.046 221 A HN 0.255 nan 8.150 nan 0.000 0.496 222 D N 0.944 121.322 120.400 -0.037 0.000 2.289 222 D HA 0.057 4.698 4.640 0.002 0.000 0.207 222 D C -0.043 176.289 176.300 0.053 0.000 0.966 222 D CA 1.258 55.259 54.000 0.002 0.000 0.868 222 D CB 0.320 41.118 40.800 -0.003 0.000 0.943 222 D HN 0.268 nan 8.370 nan 0.000 0.514 223 V N 1.460 121.384 119.914 0.016 0.000 2.808 223 V HA 0.302 4.423 4.120 0.002 0.000 0.308 223 V C -0.827 175.254 176.094 -0.022 0.000 1.099 223 V CA -0.823 61.496 62.300 0.031 0.000 0.920 223 V CB 2.542 34.371 31.823 0.011 0.000 1.014 223 V HN -0.177 nan 8.190 nan 0.000 0.425 224 I N 4.223 124.784 120.570 -0.015 0.000 2.406 224 I HA 0.505 4.676 4.170 0.002 0.000 0.290 224 I C -0.103 175.987 176.117 -0.044 0.000 0.999 224 I CA -0.321 60.935 61.300 -0.073 0.000 1.124 224 I CB 1.683 39.595 38.000 -0.147 0.000 1.289 224 I HN 0.615 nan 8.210 nan 0.000 0.441 225 M N 6.886 126.451 119.600 -0.058 0.000 2.209 225 M HA 0.540 5.021 4.480 0.002 0.000 0.355 225 M C -1.474 174.786 176.300 -0.066 0.000 1.171 225 M CA -0.442 54.825 55.300 -0.055 0.000 1.069 225 M CB 0.757 33.329 32.600 -0.046 0.000 1.622 225 M HN 0.393 nan 8.290 nan 0.000 0.459 226 L N 4.597 125.778 121.223 -0.071 0.000 2.294 226 L HA 0.305 4.646 4.340 0.002 0.000 0.283 226 L C 0.008 176.838 176.870 -0.067 0.000 1.015 226 L CA -0.508 54.294 54.840 -0.063 0.000 0.831 226 L CB 1.303 43.328 42.059 -0.057 0.000 1.217 226 L HN 0.733 nan 8.230 nan 0.000 0.420 227 D N 2.567 122.936 120.400 -0.052 0.000 2.414 227 D HA 0.023 4.663 4.640 0.002 0.000 0.237 227 D C 0.338 176.621 176.300 -0.029 0.000 0.975 227 D CA 1.100 55.073 54.000 -0.044 0.000 0.917 227 D CB 0.477 41.253 40.800 -0.040 0.000 1.061 227 D HN 0.775 nan 8.370 nan 0.000 0.480 251 F N -0.277 119.719 119.950 0.078 0.000 2.686 251 F HA 0.638 5.166 4.527 0.001 0.000 0.311 251 F C -2.130 173.677 175.800 0.011 0.000 1.128 251 F CA -1.329 56.672 58.000 0.002 0.000 0.946 251 F CB 1.048 40.030 39.000 -0.030 0.000 1.336 251 F HN -0.142 nan 8.300 nan 0.000 0.457 252 L N 2.123 123.517 121.223 0.284 0.000 2.334 252 L HA 0.669 5.010 4.340 0.002 0.000 0.270 252 L C -0.836 176.172 176.870 0.229 0.000 1.018 252 L CA -1.094 53.845 54.840 0.165 0.000 0.811 252 L CB 2.003 44.104 42.059 0.070 0.000 1.271 252 L HN 0.619 nan 8.230 nan 0.000 0.443 253 L N 1.363 122.668 121.223 0.137 0.000 2.346 253 L HA 0.553 4.894 4.340 0.002 0.000 0.274 253 L C -0.545 176.331 176.870 0.010 0.000 1.007 253 L CA -0.363 54.534 54.840 0.095 0.000 0.818 253 L CB 2.181 44.304 42.059 0.106 0.000 1.284 253 L HN 0.609 nan 8.230 nan 0.000 0.424 254 E N 1.493 121.669 120.200 -0.040 0.000 2.369 254 E HA 0.451 4.802 4.350 0.002 0.000 0.270 254 E C -1.934 174.554 176.600 -0.187 0.000 0.909 254 E CA -0.608 55.731 56.400 -0.102 0.000 0.775 254 E CB 2.868 32.539 29.700 -0.049 0.000 1.270 254 E HN 0.595 nan 8.360 nan 0.000 0.445 255 C N 2.640 121.748 119.300 -0.320 0.000 2.442 255 C HA 0.506 4.967 4.460 0.002 0.000 0.335 255 C C -0.608 174.246 174.990 -0.228 0.000 1.134 255 C CA -0.327 58.467 59.018 -0.374 0.000 1.344 255 C CB 0.265 27.530 27.740 -0.793 0.000 1.956 255 C HN 0.575 nan 8.230 nan 0.000 0.438 256 S N 3.429 119.071 115.700 -0.097 0.000 2.457 256 S HA 0.705 5.176 4.470 0.002 0.000 0.289 256 S C 0.851 175.447 174.600 -0.007 0.000 1.163 256 S CA 0.864 59.051 58.200 -0.022 0.000 1.078 256 S CB 0.788 63.985 63.200 -0.005 0.000 0.987 256 S HN 1.659 nan 8.310 nan 0.000 0.482 257 G N 3.221 112.036 108.800 0.026 0.000 4.172 257 G HA2 0.063 4.024 3.960 0.002 0.000 0.204 257 G HA3 0.063 4.024 3.960 0.002 0.000 0.204 257 G C 0.605 175.534 174.900 0.047 0.000 1.256 257 G CA 0.136 45.252 45.100 0.027 0.000 0.886 257 G HN 1.621 nan 8.290 nan 0.000 0.344 258 G N 0.762 109.624 108.800 0.104 0.000 2.637 258 G HA2 0.061 4.022 3.960 0.002 0.000 0.331 258 G HA3 0.061 4.022 3.960 0.002 0.000 0.331 258 G C 0.727 175.640 174.900 0.022 0.000 0.110 258 G CA 1.071 46.227 45.100 0.093 0.000 1.187 258 G HN 1.256 nan 8.290 nan 0.000 0.548 259 L N 2.372 123.596 121.223 0.002 0.000 2.675 259 L HA 0.436 4.777 4.340 0.002 0.000 0.178 259 L C 0.838 177.690 176.870 -0.030 0.000 1.135 259 L CA 0.052 54.884 54.840 -0.014 0.000 0.855 259 L CB 0.531 42.585 42.059 -0.010 0.000 1.235 259 L HN 0.613 nan 8.230 nan 0.000 0.499 260 N N -0.737 117.941 118.700 -0.037 0.000 2.935 260 N HA 0.338 5.079 4.740 0.002 0.000 0.248 260 N C -1.311 174.166 175.510 -0.055 0.000 1.276 260 N CA -0.434 52.588 53.050 -0.047 0.000 0.906 260 N CB 2.093 40.560 38.487 -0.034 0.000 1.564 260 N HN 0.032 nan 8.380 nan 0.000 0.500 269 C N 1.525 120.589 119.300 -0.393 0.000 2.648 269 C HA 0.526 4.986 4.460 0.002 0.000 0.419 269 C C 0.018 174.841 174.990 -0.279 0.000 1.352 269 C CA 0.002 58.577 59.018 -0.738 0.000 1.816 269 C CB -0.710 26.295 27.740 -1.225 0.000 2.598 269 C HN 0.632 nan 8.230 nan 0.000 0.598 270 D N 1.581 121.951 120.400 -0.049 0.000 2.346 270 D HA 0.167 4.808 4.640 0.002 0.000 0.255 270 D C -0.106 176.318 176.300 0.207 0.000 1.276 270 D CA -0.182 53.876 54.000 0.096 0.000 0.941 270 D CB 0.168 41.017 40.800 0.082 0.000 1.199 270 D HN 0.600 nan 8.370 nan 0.000 0.537 271 D N 2.580 123.149 120.400 0.281 0.000 2.733 271 D HA -0.194 4.446 4.640 0.002 0.000 0.228 271 D C 0.018 176.484 176.300 0.277 0.000 1.182 271 D CA 0.769 54.939 54.000 0.282 0.000 0.620 271 D CB -0.161 40.727 40.800 0.147 0.000 1.027 271 D HN 0.430 nan 8.370 nan 0.000 0.415 272 I N 0.334 121.155 120.570 0.418 0.000 2.488 272 I HA 0.047 4.218 4.170 0.002 0.000 0.299 272 I C 1.580 177.905 176.117 0.348 0.000 0.984 272 I CA -0.306 61.149 61.300 0.257 0.000 1.250 272 I CB 1.473 39.497 38.000 0.041 0.000 1.389 272 I HN -0.204 nan 8.210 nan 0.000 0.488 273 D N 3.884 124.389 120.400 0.175 0.000 2.178 273 D HA 0.019 4.660 4.640 0.002 0.000 0.202 273 D C -0.183 176.232 176.300 0.190 0.000 0.974 273 D CA 1.423 55.508 54.000 0.141 0.000 0.841 273 D CB 0.147 40.983 40.800 0.059 0.000 0.953 273 D HN 0.319 nan 8.370 nan 0.000 0.478 274 I N -0.689 119.976 120.570 0.158 0.000 2.607 274 I HA 0.237 4.408 4.170 0.002 0.000 0.290 274 I C -1.519 174.637 176.117 0.064 0.000 1.129 274 I CA -0.838 60.553 61.300 0.153 0.000 1.042 274 I CB 1.953 39.961 38.000 0.014 0.000 1.242 274 I HN -0.213 nan 8.210 nan 0.000 0.421 275 Y N 3.853 124.215 120.300 0.102 0.000 2.345 275 Y HA 0.532 5.083 4.550 0.001 0.000 0.331 275 Y C 0.209 176.143 175.900 0.057 0.000 0.959 275 Y CA -0.438 57.681 58.100 0.033 0.000 1.204 275 Y CB 1.995 40.422 38.460 -0.054 0.000 1.135 275 Y HN 0.448 nan 8.280 nan 0.000 0.477 276 S N 1.983 117.767 115.700 0.140 0.000 2.541 276 S HA 0.664 5.135 4.470 0.002 0.000 0.283 276 S C -0.245 174.424 174.600 0.115 0.000 1.196 276 S CA -0.544 57.750 58.200 0.157 0.000 1.062 276 S CB 1.494 64.808 63.200 0.191 0.000 1.009 276 S HN 0.594 nan 8.310 nan 0.000 0.502 277 T N 0.458 115.073 114.554 0.101 0.000 3.291 277 T HA 0.238 4.589 4.350 0.002 0.000 0.344 277 T C 0.704 175.388 174.700 -0.028 0.000 1.293 277 T CA -0.451 61.670 62.100 0.036 0.000 1.108 277 T CB 0.777 69.663 68.868 0.030 0.000 1.231 277 T HN 0.520 nan 8.240 nan 0.000 0.474 278 S N 2.541 118.170 115.700 -0.117 0.000 2.603 278 S HA 0.016 4.487 4.470 0.002 0.000 0.229 278 S C 1.926 176.246 174.600 -0.467 0.000 0.972 278 S CA 0.892 58.847 58.200 -0.408 0.000 0.935 278 S CB -0.149 62.888 63.200 -0.272 0.000 0.769 278 S HN 0.546 nan 8.310 nan 0.000 0.536 279 S N 2.333 117.906 115.700 -0.212 0.000 2.419 279 S HA 0.021 4.492 4.470 0.002 0.000 0.233 279 S C 1.703 176.229 174.600 -0.124 0.000 1.016 279 S CA 1.281 59.395 58.200 -0.143 0.000 0.974 279 S CB -0.643 62.514 63.200 -0.071 0.000 0.786 279 S HN 0.881 nan 8.310 nan 0.000 0.492 280 I N -0.140 120.367 120.570 -0.106 0.000 3.111 280 I HA 0.005 4.176 4.170 0.002 0.000 0.272 280 I C 1.731 177.875 176.117 0.044 0.000 1.268 280 I CA 1.227 62.523 61.300 -0.006 0.000 1.467 280 I CB -0.319 37.720 38.000 0.065 0.000 1.087 280 I HN 0.427 nan 8.210 nan 0.000 0.467 281 H N -0.637 118.433 119.070 -0.000 0.000 3.412 281 H HA 0.231 4.788 4.556 0.002 0.000 0.233 281 H C 0.341 175.659 175.328 -0.017 0.000 0.953 281 H CA -0.426 55.616 56.048 -0.009 0.000 1.049 281 H CB 0.031 29.783 29.762 -0.017 0.000 1.406 281 H HN 0.419 nan 8.280 nan 0.000 0.557 282 Q N 1.710 121.340 119.800 -0.282 0.000 2.256 282 Q HA 0.379 4.720 4.340 0.002 0.000 0.254 282 Q C 0.433 176.386 176.000 -0.079 0.000 0.916 282 Q CA 0.335 56.081 55.803 -0.096 0.000 0.932 282 Q CB 0.947 29.598 28.738 -0.144 0.000 1.207 282 Q HN 0.668 nan 8.270 nan 0.000 0.426 283 G N 2.773 111.555 108.800 -0.030 0.000 2.179 283 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 283 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 283 G C 0.164 175.051 174.900 -0.022 0.000 1.010 283 G CA 0.672 45.756 45.100 -0.026 0.000 0.736 283 G HN 0.809 nan 8.290 nan 0.000 0.513 284 T N -1.150 113.395 114.554 -0.014 0.000 2.882 284 T HA 0.624 4.975 4.350 0.002 0.000 0.287 284 T C -1.388 173.316 174.700 0.008 0.000 1.014 284 T CA -0.976 61.123 62.100 -0.002 0.000 1.049 284 T CB 1.733 70.609 68.868 0.012 0.000 1.001 284 T HN 0.100 nan 8.240 nan 0.000 0.525 285 P HA 0.456 nan 4.420 nan 0.000 0.274 285 P C -0.880 176.438 177.300 0.030 0.000 1.246 285 P CA -0.738 62.372 63.100 0.017 0.000 0.795 285 P CB 0.513 32.223 31.700 0.016 0.000 1.006 286 V N 1.972 121.907 119.914 0.034 0.000 2.834 286 V HA 0.289 4.410 4.120 0.002 0.000 0.313 286 V C 0.131 176.264 176.094 0.065 0.000 1.060 286 V CA -0.678 61.657 62.300 0.057 0.000 0.989 286 V CB 1.445 33.302 31.823 0.056 0.000 1.041 286 V HN 0.341 nan 8.190 nan 0.000 0.459 287 I N 2.805 123.442 120.570 0.111 0.000 2.306 287 I HA 0.278 4.449 4.170 0.002 0.000 0.288 287 I C 0.240 176.395 176.117 0.063 0.000 1.036 287 I CA -0.401 60.932 61.300 0.056 0.000 1.221 287 I CB 0.650 38.701 38.000 0.084 0.000 1.385 287 I HN 0.577 nan 8.210 nan 0.000 0.472 288 D N 6.228 126.603 120.400 -0.042 0.000 2.443 288 D HA 0.265 4.906 4.640 0.002 0.000 0.239 288 D C -0.543 175.654 176.300 -0.173 0.000 1.136 288 D CA 0.858 54.857 54.000 -0.003 0.000 0.879 288 D CB 1.048 41.835 40.800 -0.022 0.000 1.195 288 D HN 0.150 nan 8.370 nan 0.000 0.443 289 F N -0.345 119.642 119.950 0.063 0.000 2.629 289 F HA 0.364 4.892 4.527 0.003 0.000 0.316 289 F C 0.334 176.199 175.800 0.108 0.000 1.081 289 F CA -0.630 57.428 58.000 0.097 0.000 0.954 289 F CB 1.872 40.940 39.000 0.113 0.000 1.337 289 F HN 0.236 nan 8.300 nan 0.000 0.474 290 S N 0.991 116.913 115.700 0.370 0.000 2.596 290 S HA 0.834 5.305 4.470 0.002 0.000 0.270 290 S C -1.925 172.855 174.600 0.300 0.000 1.155 290 S CA -0.854 57.514 58.200 0.281 0.000 0.827 290 S CB 2.046 65.378 63.200 0.220 0.000 1.130 290 S HN 0.923 nan 8.310 nan 0.000 0.467 291 L N 0.820 122.177 121.223 0.225 0.000 2.438 291 L HA 0.771 5.112 4.340 0.002 0.000 0.270 291 L C -1.831 175.129 176.870 0.151 0.000 0.972 291 L CA -0.471 54.459 54.840 0.150 0.000 0.831 291 L CB 1.605 43.730 42.059 0.110 0.000 1.273 291 L HN 0.713 nan 8.230 nan 0.000 0.405 292 K N 5.252 125.739 120.400 0.145 0.000 2.443 292 K HA 0.476 4.797 4.320 0.002 0.000 0.252 292 K C -1.068 175.581 176.600 0.082 0.000 0.933 292 K CA -0.749 55.627 56.287 0.148 0.000 0.792 292 K CB 2.402 35.052 32.500 0.251 0.000 1.185 292 K HN 0.447 nan 8.250 nan 0.000 0.425 293 L N 2.032 123.294 121.223 0.065 0.000 2.461 293 L HA 0.094 4.435 4.340 0.002 0.000 0.272 293 L C 1.831 178.743 176.870 0.070 0.000 1.197 293 L CA 0.567 55.435 54.840 0.047 0.000 0.836 293 L CB 0.429 42.518 42.059 0.049 0.000 1.105 293 L HN 0.916 nan 8.230 nan 0.000 0.477 294 A N 2.368 125.230 122.820 0.070 0.000 1.881 294 A HA -0.225 4.096 4.320 0.002 0.000 0.219 294 A C 0.943 178.627 177.584 0.167 0.000 1.215 294 A CA 1.788 53.895 52.037 0.118 0.000 0.648 294 A CB -0.815 18.263 19.000 0.130 0.000 0.832 294 A HN 0.755 nan 8.150 nan 0.000 0.455 295 H N 0.000 119.078 119.070 0.014 0.000 2.539 295 H HA 0.000 4.557 4.556 0.002 0.000 0.296 295 H CA 0.000 56.057 56.048 0.015 0.000 1.023 295 H CB 0.000 29.767 29.762 0.007 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496