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 2zud_1_A DATA FIRST_RESID 11 DATA SEQUENCE IKTINDLPGI SQTVINKLIE AGYSSLETLA VASPQDLSVA AGIPLSTAQK DATA SEQUENCE IIKEARDALD IRFKTALEVK KERMNVKKIS TGSQALDGLL AGGIETRTMT DATA SEQUENCE EFFGEFGSGK TQLCHQLSVN VQLPPEKGGL SGKAVYIDTE GTFRWERIEN DATA SEQUENCE MAKALGLDID NVMNNIYYIR AINTDHQIAI VDDLQELVSK DPSIKLIVVD DATA SEQUENCE SVTSHFRAEY PGRENLAVRQ QKLNKHLHQL TRLAEVYDIA VIITNQVMXX DATA SEQUENCE XXXXXXXXXX XXXXXXLYHV PGIRIQLKKS RGNRRIARVV DAPHLPEGEV DATA SEQUENCE VFALTEEGIR DAE 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.124 176.117 0.011 0.000 1.063 11 I CA 0.000 61.308 61.300 0.014 0.000 1.566 11 I CB 0.000 38.010 38.000 0.016 0.000 1.214 12 K N 0.223 120.632 120.400 0.016 0.000 2.372 12 K HA 0.752 5.072 4.320 0.000 0.000 0.251 12 K C -1.137 175.477 176.600 0.023 0.000 1.055 12 K CA -0.809 55.488 56.287 0.017 0.000 0.879 12 K CB 1.670 34.180 32.500 0.016 0.000 1.384 12 K HN 0.866 nan 8.250 nan 0.000 0.465 13 T N 0.722 115.292 114.554 0.027 0.000 0.542 13 T HA -0.130 4.220 4.350 0.000 0.000 0.774 13 T C 1.170 175.889 174.700 0.031 0.000 0.992 13 T CA 0.813 62.932 62.100 0.032 0.000 4.076 13 T CB -0.560 68.329 68.868 0.034 0.000 2.303 13 T HN 0.728 nan 8.240 nan 0.000 0.398 14 I N 1.486 122.078 120.570 0.036 0.000 2.226 14 I HA -0.166 4.005 4.170 0.000 0.000 0.245 14 I C 2.240 178.373 176.117 0.027 0.000 1.100 14 I CA 1.474 62.794 61.300 0.034 0.000 1.374 14 I CB -0.429 37.597 38.000 0.042 0.000 1.057 14 I HN 0.576 nan 8.210 nan 0.000 0.413 15 N N 1.514 120.231 118.700 0.028 0.000 2.417 15 N HA -0.181 4.559 4.740 0.000 0.000 0.187 15 N C 0.754 176.277 175.510 0.021 0.000 1.027 15 N CA 1.518 54.583 53.050 0.024 0.000 0.891 15 N CB -0.360 38.143 38.487 0.027 0.000 0.956 15 N HN 0.600 nan 8.380 nan 0.000 0.442 16 D N 0.616 121.030 120.400 0.022 0.000 2.342 16 D HA 0.115 4.755 4.640 0.000 0.000 0.221 16 D C 0.277 176.587 176.300 0.017 0.000 1.101 16 D CA -0.029 53.983 54.000 0.020 0.000 0.837 16 D CB 0.560 41.373 40.800 0.022 0.000 0.938 16 D HN 0.194 nan 8.370 nan 0.000 0.508 17 L N 3.454 124.687 121.223 0.016 0.000 2.410 17 L HA 0.157 4.497 4.340 0.000 0.000 0.273 17 L C -1.726 175.150 176.870 0.010 0.000 1.144 17 L CA -1.352 53.496 54.840 0.013 0.000 0.863 17 L CB 0.274 42.340 42.059 0.012 0.000 1.140 17 L HN -0.193 nan 8.230 nan 0.000 0.463 18 P HA -0.035 nan 4.420 nan 0.000 0.270 18 P C 0.637 177.940 177.300 0.005 0.000 1.227 18 P CA 0.040 63.145 63.100 0.008 0.000 0.788 18 P CB 0.467 32.172 31.700 0.008 0.000 0.926 19 G N 0.414 109.217 108.800 0.004 0.000 2.473 19 G HA2 -0.244 3.716 3.960 0.000 0.000 0.307 19 G HA3 -0.244 3.716 3.960 0.000 0.000 0.307 19 G C -0.037 174.863 174.900 0.000 0.000 0.937 19 G CA 0.300 45.401 45.100 0.002 0.000 0.947 19 G HN 0.550 nan 8.290 nan 0.000 0.513 20 I N 0.710 121.280 120.570 0.001 0.000 2.436 20 I HA 0.497 4.667 4.170 0.000 0.000 0.289 20 I C 0.549 176.666 176.117 0.000 0.000 1.010 20 I CA -0.808 60.492 61.300 -0.001 0.000 1.098 20 I CB 1.843 39.843 38.000 -0.000 0.000 1.266 20 I HN 0.114 nan 8.210 nan 0.000 0.434 21 S N 5.082 120.781 115.700 -0.002 0.000 2.579 21 S HA 0.064 4.534 4.470 0.000 0.000 0.275 21 S C 0.702 175.303 174.600 0.002 0.000 1.345 21 S CA -0.375 57.825 58.200 -0.000 0.000 1.031 21 S CB 0.907 64.105 63.200 -0.002 0.000 0.892 21 S HN 0.672 nan 8.310 nan 0.000 0.529 22 Q N 1.386 121.188 119.800 0.004 0.000 2.444 22 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 22 Q C 1.772 177.776 176.000 0.006 0.000 0.948 22 Q CA 1.349 57.156 55.803 0.007 0.000 0.946 22 Q CB -0.419 28.324 28.738 0.009 0.000 1.027 22 Q HN 0.929 nan 8.270 nan 0.000 0.513 23 T N -3.422 111.134 114.554 0.003 0.000 2.939 23 T HA -0.062 4.288 4.350 0.000 0.000 0.254 23 T C 1.671 176.371 174.700 0.001 0.000 1.041 23 T CA 0.951 63.053 62.100 0.003 0.000 1.142 23 T CB -0.600 68.268 68.868 0.001 0.000 0.874 23 T HN 0.169 nan 8.240 nan 0.000 0.452 24 V N 0.896 120.807 119.914 -0.004 0.000 2.548 24 V HA 0.106 4.226 4.120 0.000 0.000 0.249 24 V C 2.428 178.518 176.094 -0.006 0.000 1.055 24 V CA 1.262 63.556 62.300 -0.011 0.000 1.065 24 V CB -1.016 30.795 31.823 -0.020 0.000 0.681 24 V HN 0.576 nan 8.190 nan 0.000 0.462 25 I N 1.768 122.339 120.570 0.001 0.000 2.502 25 I HA -0.242 3.928 4.170 0.000 0.000 0.258 25 I C 2.173 178.301 176.117 0.018 0.000 1.172 25 I CA 2.132 63.439 61.300 0.010 0.000 1.430 25 I CB -0.628 37.381 38.000 0.014 0.000 1.086 25 I HN 0.484 nan 8.210 nan 0.000 0.440 26 N N 1.237 119.946 118.700 0.015 0.000 2.197 26 N HA -0.091 4.649 4.740 0.000 0.000 0.184 26 N C 1.536 177.060 175.510 0.023 0.000 1.030 26 N CA 0.860 53.922 53.050 0.021 0.000 0.851 26 N CB -0.296 38.200 38.487 0.016 0.000 1.003 26 N HN 0.258 nan 8.380 nan 0.000 0.430 27 K N 0.623 121.030 120.400 0.013 0.000 2.362 27 K HA -0.051 4.269 4.320 0.000 0.000 0.202 27 K C 1.480 178.089 176.600 0.014 0.000 1.045 27 K CA 0.793 57.086 56.287 0.010 0.000 0.936 27 K CB -0.189 32.306 32.500 -0.007 0.000 0.747 27 K HN 0.208 nan 8.250 nan 0.000 0.467 28 L N 0.232 121.463 121.223 0.014 0.000 2.249 28 L HA 0.048 4.388 4.340 0.000 0.000 0.207 28 L C 2.265 179.207 176.870 0.120 0.000 1.090 28 L CA 0.421 55.279 54.840 0.030 0.000 0.802 28 L CB 0.029 42.089 42.059 0.002 0.000 0.947 28 L HN 0.145 nan 8.230 nan 0.000 0.453 29 I N -0.867 119.753 120.570 0.083 0.000 3.226 29 I HA -0.081 4.089 4.170 0.000 0.000 0.277 29 I C 1.954 178.115 176.117 0.075 0.000 1.243 29 I CA 0.584 61.935 61.300 0.085 0.000 1.459 29 I CB 0.160 38.194 38.000 0.058 0.000 1.093 29 I HN 0.168 nan 8.210 nan 0.000 0.453 30 E N 0.751 120.992 120.200 0.068 0.000 2.442 30 E HA 0.097 4.447 4.350 0.000 0.000 0.195 30 E C 1.710 178.355 176.600 0.075 0.000 1.030 30 E CA 0.712 57.146 56.400 0.056 0.000 0.869 30 E CB 0.481 30.206 29.700 0.040 0.000 0.857 30 E HN 0.551 nan 8.360 nan 0.000 0.505 31 A N -0.286 122.607 122.820 0.123 0.000 2.303 31 A HA 0.402 4.722 4.320 0.000 0.000 0.217 31 A C 1.506 179.206 177.584 0.193 0.000 1.205 31 A CA 0.782 52.925 52.037 0.178 0.000 0.875 31 A CB 0.284 19.422 19.000 0.230 0.000 0.910 31 A HN 0.198 nan 8.150 nan 0.000 0.501 32 G N -2.005 106.877 108.800 0.137 0.000 2.134 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 32 G C -0.218 174.632 174.900 -0.083 0.000 0.993 32 G CA 0.101 45.208 45.100 0.012 0.000 0.669 32 G HN 0.378 nan 8.290 nan 0.000 0.519 33 Y N 2.079 122.384 120.300 0.008 0.000 2.888 33 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 33 Y C 1.811 177.717 175.900 0.010 0.000 1.241 33 Y CA -0.032 58.073 58.100 0.009 0.000 1.440 33 Y CB 0.639 39.104 38.460 0.008 0.000 1.517 33 Y HN 0.310 nan 8.280 nan 0.000 0.518 34 S N -0.930 114.814 115.700 0.073 0.000 2.388 34 S HA -0.019 4.451 4.470 0.000 0.000 0.223 34 S C 0.932 175.565 174.600 0.054 0.000 1.034 34 S CA 0.342 58.577 58.200 0.059 0.000 0.963 34 S CB -0.288 62.929 63.200 0.029 0.000 0.827 34 S HN 0.399 nan 8.310 nan 0.000 0.481 35 S N 0.882 116.606 115.700 0.040 0.000 2.554 35 S HA 0.567 5.037 4.470 0.000 0.000 0.278 35 S C 0.818 175.450 174.600 0.053 0.000 1.242 35 S CA -0.900 57.321 58.200 0.035 0.000 1.051 35 S CB 1.041 64.250 63.200 0.014 0.000 0.986 35 S HN 0.322 nan 8.310 nan 0.000 0.502 36 L N 1.341 122.591 121.223 0.043 0.000 2.093 36 L HA -0.093 4.247 4.340 0.000 0.000 0.208 36 L C 2.738 179.634 176.870 0.044 0.000 1.085 36 L CA 1.610 56.479 54.840 0.047 0.000 0.755 36 L CB -0.602 41.477 42.059 0.032 0.000 0.904 36 L HN 0.907 nan 8.230 nan 0.000 0.435 37 E N -1.264 118.953 120.200 0.028 0.000 2.338 37 E HA -0.162 4.188 4.350 0.000 0.000 0.197 37 E C 1.685 178.302 176.600 0.028 0.000 1.007 37 E CA 1.365 57.778 56.400 0.022 0.000 0.849 37 E CB -0.314 29.391 29.700 0.008 0.000 0.774 37 E HN 0.263 nan 8.360 nan 0.000 0.506 38 T N 0.874 115.447 114.554 0.032 0.000 2.978 38 T HA 0.091 4.442 4.350 0.000 0.000 0.262 38 T C 1.685 176.445 174.700 0.099 0.000 1.063 38 T CA 0.349 62.465 62.100 0.026 0.000 1.140 38 T CB -0.023 68.826 68.868 -0.031 0.000 0.886 38 T HN 0.106 nan 8.240 nan 0.000 0.470 39 L N 0.784 122.094 121.223 0.145 0.000 2.072 39 L HA 0.060 4.400 4.340 0.000 0.000 0.205 39 L C 2.916 179.850 176.870 0.106 0.000 1.079 39 L CA 0.936 55.889 54.840 0.187 0.000 0.752 39 L CB -0.498 41.649 42.059 0.147 0.000 0.906 39 L HN 0.202 nan 8.230 nan 0.000 0.436 40 A N -0.257 122.605 122.820 0.070 0.000 2.042 40 A HA -0.181 4.139 4.320 0.000 0.000 0.222 40 A C 1.799 179.412 177.584 0.048 0.000 1.167 40 A CA 2.083 54.149 52.037 0.049 0.000 0.649 40 A CB -0.688 18.333 19.000 0.035 0.000 0.809 40 A HN 0.397 nan 8.150 nan 0.000 0.457 41 V N -4.940 115.008 119.914 0.056 0.000 3.276 41 V HA 0.695 4.816 4.120 0.000 0.000 0.319 41 V C 0.751 176.883 176.094 0.063 0.000 1.427 41 V CA -0.240 62.090 62.300 0.050 0.000 1.102 41 V CB -1.020 30.824 31.823 0.036 0.000 1.020 41 V HN 0.566 nan 8.190 nan 0.000 0.456 42 A N 1.424 124.300 122.820 0.094 0.000 2.272 42 A HA 0.740 5.060 4.320 0.000 0.000 0.275 42 A C 0.655 178.285 177.584 0.077 0.000 1.096 42 A CA 0.367 52.477 52.037 0.121 0.000 0.822 42 A CB 0.478 19.622 19.000 0.240 0.000 1.088 42 A HN 1.026 nan 8.150 nan 0.000 0.495 43 S N 1.206 116.949 115.700 0.071 0.000 2.475 43 S HA 0.425 4.896 4.470 0.000 0.000 0.281 43 S C -1.639 172.976 174.600 0.024 0.000 1.198 43 S CA -0.967 57.258 58.200 0.041 0.000 1.063 43 S CB 1.159 64.381 63.200 0.038 0.000 0.972 43 S HN 0.545 nan 8.310 nan 0.000 0.486 44 P HA -0.313 nan 4.420 nan 0.000 0.217 44 P C 1.586 178.878 177.300 -0.013 0.000 1.158 44 P CA 1.677 64.771 63.100 -0.010 0.000 0.887 44 P CB -0.035 31.661 31.700 -0.006 0.000 0.792 45 Q N 0.474 120.274 119.800 -0.001 0.000 1.985 45 Q HA -0.211 4.130 4.340 0.000 0.000 0.207 45 Q C 1.829 177.831 176.000 0.003 0.000 0.996 45 Q CA 1.730 57.533 55.803 0.001 0.000 0.851 45 Q CB -1.828 26.914 28.738 0.007 0.000 0.921 45 Q HN 0.299 nan 8.270 nan 0.000 0.418 46 D N 0.643 121.054 120.400 0.019 0.000 2.182 46 D HA -0.101 4.539 4.640 0.000 0.000 0.201 46 D C 2.078 178.394 176.300 0.028 0.000 0.986 46 D CA 0.730 54.752 54.000 0.037 0.000 0.847 46 D CB 0.010 40.850 40.800 0.066 0.000 0.942 46 D HN 0.137 nan 8.370 nan 0.000 0.467 47 L N 0.531 121.743 121.223 -0.017 0.000 2.109 47 L HA -0.061 4.279 4.340 0.000 0.000 0.207 47 L C 2.333 179.124 176.870 -0.131 0.000 1.086 47 L CA 1.316 56.068 54.840 -0.146 0.000 0.760 47 L CB -0.803 41.117 42.059 -0.230 0.000 0.910 47 L HN -0.175 nan 8.230 nan 0.000 0.437 48 S N -1.369 114.287 115.700 -0.073 0.000 2.359 48 S HA -0.155 4.315 4.470 0.000 0.000 0.224 48 S C 1.936 176.514 174.600 -0.037 0.000 1.035 48 S CA 1.653 59.820 58.200 -0.055 0.000 1.018 48 S CB -0.267 62.913 63.200 -0.033 0.000 0.876 48 S HN 0.308 nan 8.310 nan 0.000 0.448 49 V N 1.677 121.580 119.914 -0.018 0.000 2.379 49 V HA -0.032 4.088 4.120 0.000 0.000 0.245 49 V C 2.741 178.839 176.094 0.007 0.000 1.044 49 V CA 1.638 63.938 62.300 -0.002 0.000 1.036 49 V CB -1.180 30.649 31.823 0.010 0.000 0.664 49 V HN 0.576 nan 8.190 nan 0.000 0.453 50 A N -0.318 122.513 122.820 0.018 0.000 1.968 50 A HA 0.103 4.423 4.320 0.000 0.000 0.217 50 A C 2.193 179.796 177.584 0.031 0.000 1.169 50 A CA 1.766 53.836 52.037 0.055 0.000 0.638 50 A CB -0.400 18.687 19.000 0.144 0.000 0.812 50 A HN 0.561 nan 8.150 nan 0.000 0.446 51 A N -1.845 120.952 122.820 -0.039 0.000 2.252 51 A HA 0.453 4.774 4.320 0.000 0.000 0.213 51 A C 1.549 179.113 177.584 -0.033 0.000 1.188 51 A CA 1.006 53.012 52.037 -0.053 0.000 0.863 51 A CB -0.629 18.282 19.000 -0.148 0.000 0.893 51 A HN 1.867 nan 8.150 nan 0.000 0.495 52 G N -0.235 108.549 108.800 -0.028 0.000 2.353 52 G HA2 -0.191 3.769 3.960 0.000 0.000 0.294 52 G HA3 -0.191 3.769 3.960 0.000 0.000 0.294 52 G C -0.217 174.667 174.900 -0.026 0.000 1.077 52 G CA 0.565 45.654 45.100 -0.018 0.000 1.098 52 G HN 0.824 nan 8.290 nan 0.000 0.511 53 I N -0.167 120.381 120.570 -0.038 0.000 2.730 53 I HA 0.505 4.675 4.170 0.000 0.000 0.298 53 I C -2.255 173.841 176.117 -0.034 0.000 1.089 53 I CA -3.068 58.208 61.300 -0.039 0.000 1.041 53 I CB 2.372 40.336 38.000 -0.059 0.000 1.235 53 I HN -0.054 nan 8.210 nan 0.000 0.423 54 P HA -0.030 nan 4.420 nan 0.000 0.262 54 P C 0.467 177.753 177.300 -0.024 0.000 1.182 54 P CA 0.021 63.109 63.100 -0.021 0.000 0.761 54 P CB 0.512 32.202 31.700 -0.016 0.000 0.795 55 L N 4.203 125.414 121.223 -0.020 0.000 2.021 55 L HA -0.280 4.060 4.340 0.000 0.000 0.215 55 L C 2.033 178.892 176.870 -0.019 0.000 1.074 55 L CA 2.180 57.008 54.840 -0.020 0.000 0.760 55 L CB -1.237 40.814 42.059 -0.013 0.000 0.889 55 L HN 0.288 nan 8.230 nan 0.000 0.433 56 S N -1.324 114.367 115.700 -0.015 0.000 2.402 56 S HA -0.205 4.265 4.470 0.000 0.000 0.233 56 S C 1.769 176.360 174.600 -0.016 0.000 1.030 56 S CA 1.649 59.842 58.200 -0.012 0.000 1.003 56 S CB -0.762 62.433 63.200 -0.009 0.000 0.813 56 S HN 0.816 nan 8.310 nan 0.000 0.477 57 T N -0.014 114.528 114.554 -0.021 0.000 3.043 57 T HA 0.325 4.675 4.350 0.000 0.000 0.263 57 T C 1.888 176.567 174.700 -0.035 0.000 1.094 57 T CA 0.669 62.754 62.100 -0.025 0.000 1.127 57 T CB -0.285 68.567 68.868 -0.027 0.000 0.905 57 T HN 0.322 nan 8.240 nan 0.000 0.490 58 A N 2.547 125.341 122.820 -0.043 0.000 1.845 58 A HA -0.141 4.179 4.320 0.000 0.000 0.215 58 A C 2.425 179.986 177.584 -0.039 0.000 1.195 58 A CA 1.553 53.554 52.037 -0.059 0.000 0.616 58 A CB -0.980 17.983 19.000 -0.062 0.000 0.832 58 A HN 0.602 nan 8.150 nan 0.000 0.443 59 Q N -0.550 119.236 119.800 -0.024 0.000 2.376 59 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 59 Q C 1.975 177.970 176.000 -0.008 0.000 0.986 59 Q CA 1.737 57.533 55.803 -0.011 0.000 0.886 59 Q CB -0.230 28.504 28.738 -0.006 0.000 0.927 59 Q HN 0.777 nan 8.270 nan 0.000 0.457 60 K N 1.465 121.857 120.400 -0.013 0.000 2.029 60 K HA -0.063 4.257 4.320 0.000 0.000 0.205 60 K C 2.107 178.702 176.600 -0.008 0.000 1.042 60 K CA 0.758 57.040 56.287 -0.008 0.000 0.949 60 K CB -0.073 32.421 32.500 -0.009 0.000 0.740 60 K HN 0.301 nan 8.250 nan 0.000 0.442 61 I N -0.859 119.700 120.570 -0.018 0.000 2.567 61 I HA -0.156 4.014 4.170 0.000 0.000 0.257 61 I C 1.693 177.806 176.117 -0.006 0.000 1.184 61 I CA 1.189 62.479 61.300 -0.016 0.000 1.451 61 I CB -0.257 37.723 38.000 -0.033 0.000 1.089 61 I HN 0.131 nan 8.210 nan 0.000 0.441 62 I N 1.138 121.704 120.570 -0.007 0.000 2.406 62 I HA -0.144 4.026 4.170 0.000 0.000 0.249 62 I C 2.562 178.688 176.117 0.016 0.000 1.122 62 I CA 1.071 62.376 61.300 0.009 0.000 1.431 62 I CB -0.319 37.686 38.000 0.009 0.000 1.087 62 I HN 0.182 nan 8.210 nan 0.000 0.424 63 K N 0.919 121.326 120.400 0.011 0.000 1.984 63 K HA -0.148 4.172 4.320 0.000 0.000 0.209 63 K C 2.026 178.635 176.600 0.016 0.000 1.046 63 K CA 1.304 57.599 56.287 0.014 0.000 0.934 63 K CB -0.135 32.372 32.500 0.011 0.000 0.717 63 K HN 0.234 nan 8.250 nan 0.000 0.438 64 E N 0.707 120.914 120.200 0.012 0.000 2.130 64 E HA -0.222 4.128 4.350 0.000 0.000 0.196 64 E C 2.019 178.629 176.600 0.016 0.000 0.998 64 E CA 1.352 57.760 56.400 0.013 0.000 0.806 64 E CB -0.225 29.480 29.700 0.009 0.000 0.738 64 E HN 0.349 nan 8.360 nan 0.000 0.459 65 A N 1.683 124.515 122.820 0.019 0.000 1.872 65 A HA -0.135 4.186 4.320 0.000 0.000 0.214 65 A C 2.245 179.844 177.584 0.025 0.000 1.187 65 A CA 1.298 53.350 52.037 0.025 0.000 0.614 65 A CB -0.445 18.576 19.000 0.035 0.000 0.826 65 A HN 0.091 nan 8.150 nan 0.000 0.442 66 R N -0.215 120.300 120.500 0.025 0.000 2.081 66 R HA -0.162 4.179 4.340 0.000 0.000 0.235 66 R C 1.278 177.590 176.300 0.020 0.000 1.131 66 R CA 1.813 57.928 56.100 0.025 0.000 0.960 66 R CB -0.350 29.967 30.300 0.029 0.000 0.856 66 R HN 0.448 nan 8.270 nan 0.000 0.436 67 D N 0.342 120.755 120.400 0.021 0.000 2.178 67 D HA -0.135 4.505 4.640 0.000 0.000 0.201 67 D C 1.532 177.841 176.300 0.014 0.000 0.980 67 D CA 1.315 55.327 54.000 0.020 0.000 0.842 67 D CB -0.198 40.614 40.800 0.020 0.000 0.948 67 D HN 0.359 nan 8.370 nan 0.000 0.472 68 A N 0.239 123.067 122.820 0.014 0.000 2.172 68 A HA -0.032 4.288 4.320 0.000 0.000 0.216 68 A C 2.185 179.772 177.584 0.005 0.000 1.154 68 A CA 0.461 52.505 52.037 0.011 0.000 0.701 68 A CB -0.540 18.468 19.000 0.014 0.000 0.789 68 A HN 0.216 nan 8.150 nan 0.000 0.465 69 L N -1.503 119.722 121.223 0.002 0.000 2.240 69 L HA -0.023 4.317 4.340 0.000 0.000 0.211 69 L C 0.726 177.585 176.870 -0.017 0.000 1.106 69 L CA 0.822 55.657 54.840 -0.009 0.000 0.793 69 L CB -0.388 41.665 42.059 -0.010 0.000 0.927 69 L HN 0.555 nan 8.230 nan 0.000 0.446 70 D N 0.541 120.934 120.400 -0.011 0.000 2.760 70 D HA -0.200 4.440 4.640 0.000 0.000 0.244 70 D C -0.236 176.042 176.300 -0.037 0.000 1.123 70 D CA 0.148 54.140 54.000 -0.013 0.000 0.719 70 D CB -0.855 39.939 40.800 -0.009 0.000 1.045 70 D HN 0.175 nan 8.370 nan 0.000 0.426 71 I N 1.632 122.174 120.570 -0.048 0.000 2.396 71 I HA 0.214 4.384 4.170 0.000 0.000 0.289 71 I C 0.763 176.809 176.117 -0.118 0.000 1.056 71 I CA -0.212 61.015 61.300 -0.121 0.000 1.365 71 I CB 0.679 38.592 38.000 -0.145 0.000 1.407 71 I HN 0.066 nan 8.210 nan 0.000 0.509 72 R N 6.547 126.949 120.500 -0.164 0.000 2.409 72 R HA 0.321 4.661 4.340 0.000 0.000 0.313 72 R C -1.082 175.139 176.300 -0.131 0.000 0.953 72 R CA -0.786 55.266 56.100 -0.079 0.000 0.849 72 R CB 1.089 31.376 30.300 -0.022 0.000 1.171 72 R HN 0.379 nan 8.270 nan 0.000 0.458 73 F N 3.380 123.335 119.950 0.008 0.000 2.619 73 F HA 0.230 4.757 4.527 0.000 0.000 0.350 73 F C 1.187 176.991 175.800 0.007 0.000 1.259 73 F CA 0.075 58.079 58.000 0.007 0.000 1.204 73 F CB 0.174 39.178 39.000 0.006 0.000 1.556 73 F HN 0.043 nan 8.300 nan 0.000 0.650 74 K N 0.629 121.096 120.400 0.111 0.000 2.120 74 K HA 0.323 4.643 4.320 0.000 0.000 0.245 74 K C 0.615 177.265 176.600 0.082 0.000 1.024 74 K CA -0.577 55.758 56.287 0.080 0.000 0.906 74 K CB 0.647 33.170 32.500 0.039 0.000 1.051 74 K HN 0.383 nan 8.250 nan 0.000 0.491 75 T N -1.718 112.871 114.554 0.059 0.000 2.904 75 T HA 0.244 4.594 4.350 0.000 0.000 0.290 75 T C 1.242 175.965 174.700 0.038 0.000 1.018 75 T CA -0.545 61.584 62.100 0.049 0.000 1.075 75 T CB 1.526 70.415 68.868 0.035 0.000 0.986 75 T HN 0.574 nan 8.240 nan 0.000 0.523 76 A N 1.264 124.105 122.820 0.035 0.000 1.978 76 A HA -0.018 4.303 4.320 0.000 0.000 0.220 76 A C 2.047 179.644 177.584 0.021 0.000 1.170 76 A CA 1.386 53.439 52.037 0.027 0.000 0.636 76 A CB -0.885 18.130 19.000 0.025 0.000 0.810 76 A HN 0.816 nan 8.150 nan 0.000 0.448 77 L N -0.219 121.016 121.223 0.020 0.000 2.007 77 L HA -0.095 4.245 4.340 0.000 0.000 0.205 77 L C 2.363 179.243 176.870 0.016 0.000 1.073 77 L CA 2.668 57.518 54.840 0.016 0.000 0.744 77 L CB -0.628 41.440 42.059 0.015 0.000 0.898 77 L HN 0.454 nan 8.230 nan 0.000 0.435 78 E N -0.741 119.470 120.200 0.018 0.000 2.171 78 E HA -0.206 4.144 4.350 0.000 0.000 0.197 78 E C 1.946 178.555 176.600 0.016 0.000 0.997 78 E CA 1.935 58.346 56.400 0.017 0.000 0.810 78 E CB -0.436 29.277 29.700 0.022 0.000 0.738 78 E HN 0.375 nan 8.360 nan 0.000 0.467 79 V N 0.689 120.613 119.914 0.017 0.000 2.307 79 V HA -0.226 3.895 4.120 0.000 0.000 0.245 79 V C 2.493 178.594 176.094 0.011 0.000 1.045 79 V CA 2.095 64.403 62.300 0.013 0.000 1.024 79 V CB -0.605 31.226 31.823 0.013 0.000 0.651 79 V HN 0.360 nan 8.190 nan 0.000 0.449 80 K N 0.214 120.621 120.400 0.012 0.000 2.113 80 K HA -0.260 4.060 4.320 0.000 0.000 0.208 80 K C 2.184 178.790 176.600 0.009 0.000 1.047 80 K CA 1.747 58.040 56.287 0.010 0.000 0.928 80 K CB -0.151 32.356 32.500 0.011 0.000 0.716 80 K HN 0.383 nan 8.250 nan 0.000 0.446 81 K N 0.538 120.943 120.400 0.010 0.000 2.026 81 K HA -0.162 4.158 4.320 0.000 0.000 0.208 81 K C 1.929 178.534 176.600 0.008 0.000 1.048 81 K CA 2.018 58.310 56.287 0.008 0.000 0.929 81 K CB -0.069 32.436 32.500 0.009 0.000 0.713 81 K HN 0.389 nan 8.250 nan 0.000 0.439 82 E N 0.291 120.496 120.200 0.009 0.000 2.268 82 E HA -0.158 4.192 4.350 0.000 0.000 0.195 82 E C 1.936 178.542 176.600 0.009 0.000 0.995 82 E CA 0.705 57.110 56.400 0.009 0.000 0.836 82 E CB -0.002 29.704 29.700 0.010 0.000 0.763 82 E HN 0.112 nan 8.360 nan 0.000 0.491 83 R N 0.280 120.785 120.500 0.009 0.000 2.153 83 R HA 0.102 4.442 4.340 0.000 0.000 0.218 83 R C 2.060 178.365 176.300 0.008 0.000 1.072 83 R CA 0.957 57.062 56.100 0.009 0.000 0.990 83 R CB -0.025 30.280 30.300 0.009 0.000 0.889 83 R HN 0.203 nan 8.270 nan 0.000 0.452 84 M N -0.149 119.455 119.600 0.007 0.000 2.388 84 M HA -0.011 4.469 4.480 0.000 0.000 0.265 84 M C 1.606 177.909 176.300 0.005 0.000 1.088 84 M CA 0.757 56.061 55.300 0.006 0.000 1.134 84 M CB -0.141 32.462 32.600 0.006 0.000 1.384 84 M HN 0.094 nan 8.290 nan 0.000 0.447 85 N N 1.016 119.718 118.700 0.004 0.000 2.364 85 N HA -0.063 4.677 4.740 0.000 0.000 0.183 85 N C -0.157 175.353 175.510 0.001 0.000 1.022 85 N CA 0.655 53.706 53.050 0.002 0.000 0.883 85 N CB 0.527 39.016 38.487 0.002 0.000 0.965 85 N HN 0.167 nan 8.380 nan 0.000 0.438 86 V N 0.408 120.324 119.914 0.004 0.000 3.007 86 V HA 0.435 4.555 4.120 0.000 0.000 0.311 86 V C -1.651 174.448 176.094 0.008 0.000 1.120 86 V CA -0.827 61.475 62.300 0.004 0.000 0.980 86 V CB 2.112 33.938 31.823 0.006 0.000 1.033 86 V HN -0.108 nan 8.190 nan 0.000 0.429 87 K N 5.198 125.603 120.400 0.009 0.000 2.463 87 K HA 0.620 4.940 4.320 0.000 0.000 0.255 87 K C -1.213 175.397 176.600 0.017 0.000 0.942 87 K CA -0.520 55.774 56.287 0.012 0.000 0.814 87 K CB 2.063 34.569 32.500 0.011 0.000 1.122 87 K HN 0.726 nan 8.250 nan 0.000 0.425 88 K N 2.204 122.617 120.400 0.021 0.000 2.444 88 K HA 0.585 4.906 4.320 0.000 0.000 0.252 88 K C -0.186 176.430 176.600 0.027 0.000 0.993 88 K CA -0.918 55.385 56.287 0.028 0.000 0.847 88 K CB 1.926 34.445 32.500 0.032 0.000 1.340 88 K HN 0.357 nan 8.250 nan 0.000 0.446 89 I N 1.594 122.183 120.570 0.033 0.000 2.353 89 I HA 0.119 4.289 4.170 0.000 0.000 0.293 89 I C 0.378 176.510 176.117 0.025 0.000 0.992 89 I CA -0.500 60.819 61.300 0.031 0.000 1.268 89 I CB 1.632 39.657 38.000 0.041 0.000 1.387 89 I HN 0.605 nan 8.210 nan 0.000 0.478 90 S N 2.124 117.832 115.700 0.014 0.000 2.562 90 S HA 0.166 4.636 4.470 0.000 0.000 0.275 90 S C 1.087 175.680 174.600 -0.013 0.000 1.281 90 S CA -0.259 57.941 58.200 0.000 0.000 1.045 90 S CB 1.388 64.587 63.200 -0.002 0.000 0.962 90 S HN 0.801 nan 8.310 nan 0.000 0.503 91 T N -0.926 113.603 114.554 -0.040 0.000 3.023 91 T HA 0.315 4.665 4.350 0.000 0.000 0.266 91 T C 1.546 176.200 174.700 -0.077 0.000 1.093 91 T CA 0.678 62.727 62.100 -0.085 0.000 1.129 91 T CB -0.773 67.997 68.868 -0.164 0.000 0.899 91 T HN 1.896 nan 8.240 nan 0.000 0.491 92 G N 0.342 109.113 108.800 -0.049 0.000 2.201 92 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 92 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 92 G C 0.180 175.065 174.900 -0.024 0.000 0.994 92 G CA 0.150 45.232 45.100 -0.029 0.000 0.644 92 G HN 1.148 nan 8.290 nan 0.000 0.508 93 S N 0.301 115.972 115.700 -0.047 0.000 2.707 93 S HA 0.554 5.024 4.470 0.000 0.000 0.312 93 S C 1.286 175.867 174.600 -0.032 0.000 1.116 93 S CA -0.002 58.184 58.200 -0.024 0.000 1.078 93 S CB 1.419 64.603 63.200 -0.027 0.000 0.997 93 S HN 0.154 nan 8.310 nan 0.000 0.477 94 Q N 3.332 123.126 119.800 -0.010 0.000 2.181 94 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 94 Q C 2.275 178.268 176.000 -0.012 0.000 0.980 94 Q CA 1.876 57.673 55.803 -0.010 0.000 0.862 94 Q CB -0.898 27.840 28.738 -0.001 0.000 0.905 94 Q HN 0.870 nan 8.270 nan 0.000 0.429 95 A N 1.274 124.095 122.820 0.001 0.000 1.834 95 A HA -0.202 4.118 4.320 0.000 0.000 0.216 95 A C 2.141 179.711 177.584 -0.023 0.000 1.203 95 A CA 1.622 53.665 52.037 0.010 0.000 0.621 95 A CB -1.016 18.018 19.000 0.056 0.000 0.841 95 A HN 0.334 nan 8.150 nan 0.000 0.446 96 L N 0.299 121.477 121.223 -0.075 0.000 2.051 96 L HA -0.238 4.103 4.340 0.000 0.000 0.214 96 L C 1.848 178.660 176.870 -0.097 0.000 1.076 96 L CA 2.490 57.230 54.840 -0.168 0.000 0.758 96 L CB -0.932 40.885 42.059 -0.403 0.000 0.890 96 L HN 0.447 nan 8.230 nan 0.000 0.433 97 D N -0.802 119.556 120.400 -0.071 0.000 2.084 97 D HA -0.152 4.488 4.640 0.000 0.000 0.194 97 D C 2.050 178.334 176.300 -0.027 0.000 0.990 97 D CA 1.538 55.514 54.000 -0.039 0.000 0.826 97 D CB -0.418 40.365 40.800 -0.028 0.000 0.971 97 D HN 0.498 nan 8.370 nan 0.000 0.453 98 G N 1.509 110.294 108.800 -0.025 0.000 2.476 98 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 98 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 98 G C 1.705 176.589 174.900 -0.027 0.000 1.164 98 G CA 0.921 46.008 45.100 -0.022 0.000 0.768 98 G HN 0.264 nan 8.290 nan 0.000 0.560 99 L N 0.156 121.362 121.223 -0.030 0.000 2.042 99 L HA 0.043 4.383 4.340 0.000 0.000 0.210 99 L C 2.128 178.971 176.870 -0.044 0.000 1.076 99 L CA 1.511 56.331 54.840 -0.033 0.000 0.749 99 L CB -0.239 41.804 42.059 -0.027 0.000 0.893 99 L HN 0.193 nan 8.230 nan 0.000 0.432 100 L N 0.371 121.572 121.223 -0.036 0.000 2.645 100 L HA 0.324 4.664 4.340 0.000 0.000 0.234 100 L C 1.337 178.194 176.870 -0.023 0.000 1.165 100 L CA 0.358 55.179 54.840 -0.033 0.000 0.944 100 L CB -0.746 41.314 42.059 0.003 0.000 1.149 100 L HN 0.368 nan 8.230 nan 0.000 0.446 101 A N -0.095 122.709 122.820 -0.026 0.000 2.799 101 A HA -0.131 4.189 4.320 0.000 0.000 0.287 101 A C 1.442 179.033 177.584 0.012 0.000 1.484 101 A CA 1.052 53.085 52.037 -0.007 0.000 0.813 101 A CB -1.770 17.230 19.000 0.001 0.000 1.009 101 A HN 0.847 nan 8.150 nan 0.000 0.545 102 G N -3.794 105.010 108.800 0.006 0.000 3.638 102 G HA2 0.562 4.522 3.960 0.000 0.000 0.196 102 G HA3 0.562 4.522 3.960 0.000 0.000 0.196 102 G C 0.788 175.695 174.900 0.013 0.000 1.315 102 G CA 1.110 46.218 45.100 0.012 0.000 0.944 102 G HN 2.898 nan 8.290 nan 0.000 0.434 103 G N -0.610 108.203 108.800 0.023 0.000 2.368 103 G HA2 0.502 4.462 3.960 0.000 0.000 0.269 103 G HA3 0.502 4.462 3.960 0.000 0.000 0.269 103 G C -1.708 173.223 174.900 0.052 0.000 1.291 103 G CA -0.084 45.033 45.100 0.028 0.000 0.903 103 G HN 0.854 nan 8.290 nan 0.000 0.483 104 I N 1.965 122.573 120.570 0.063 0.000 2.452 104 I HA 0.297 4.467 4.170 0.000 0.000 0.287 104 I C 0.793 176.946 176.117 0.061 0.000 1.079 104 I CA 0.104 61.452 61.300 0.080 0.000 1.387 104 I CB 1.106 39.167 38.000 0.101 0.000 1.404 104 I HN 0.426 nan 8.210 nan 0.000 0.522 105 E N 3.556 123.793 120.200 0.062 0.000 2.349 105 E HA 0.319 4.669 4.350 0.000 0.000 0.265 105 E C 0.223 176.842 176.600 0.032 0.000 1.064 105 E CA -0.348 56.080 56.400 0.046 0.000 0.886 105 E CB 0.953 30.684 29.700 0.052 0.000 1.036 105 E HN 0.711 nan 8.360 nan 0.000 0.413 106 T N -0.670 113.896 114.554 0.019 0.000 2.867 106 T HA 0.281 4.631 4.350 0.000 0.000 0.286 106 T C 0.655 175.359 174.700 0.006 0.000 1.022 106 T CA -0.608 61.502 62.100 0.017 0.000 0.933 106 T CB 0.851 69.729 68.868 0.016 0.000 1.280 106 T HN 0.699 nan 8.240 nan 0.000 0.566 107 R N -0.866 119.639 120.500 0.009 0.000 3.847 107 R HA -0.159 4.181 4.340 0.000 0.000 0.304 107 R C -0.301 175.996 176.300 -0.004 0.000 1.203 107 R CA 1.195 57.296 56.100 0.002 0.000 0.835 107 R CB -1.842 28.450 30.300 -0.014 0.000 1.253 107 R HN 0.986 nan 8.270 nan 0.000 0.516 108 T N -1.096 113.460 114.554 0.003 0.000 2.886 108 T HA 0.446 4.796 4.350 0.000 0.000 0.330 108 T C -1.301 173.403 174.700 0.006 0.000 1.488 108 T CA -0.655 61.447 62.100 0.002 0.000 1.054 108 T CB 1.428 70.295 68.868 -0.002 0.000 1.348 108 T HN 0.240 nan 8.240 nan 0.000 0.489 109 M N 3.304 122.903 119.600 -0.002 0.000 2.180 109 M HA 0.569 5.049 4.480 0.000 0.000 0.350 109 M C -0.989 175.291 176.300 -0.034 0.000 1.125 109 M CA -0.140 55.153 55.300 -0.013 0.000 1.031 109 M CB 1.147 33.735 32.600 -0.019 0.000 1.623 109 M HN 0.638 nan 8.290 nan 0.000 0.451 110 T N 3.832 118.353 114.554 -0.056 0.000 2.807 110 T HA 0.351 4.701 4.350 0.000 0.000 0.279 110 T C -0.932 173.635 174.700 -0.223 0.000 0.993 110 T CA -0.679 61.325 62.100 -0.161 0.000 0.970 110 T CB 1.466 70.215 68.868 -0.199 0.000 0.950 110 T HN 0.723 nan 8.240 nan 0.000 0.441 111 E N 2.413 122.445 120.200 -0.281 0.000 2.191 111 E HA 0.534 4.884 4.350 0.000 0.000 0.274 111 E C -1.500 174.863 176.600 -0.395 0.000 0.948 111 E CA -0.783 55.509 56.400 -0.181 0.000 0.802 111 E CB 0.909 30.590 29.700 -0.031 0.000 1.137 111 E HN 0.511 nan 8.360 nan 0.000 0.397 112 F N 4.962 124.964 119.950 0.087 0.000 2.500 112 F HA 0.374 4.902 4.527 0.000 0.000 0.349 112 F C -0.855 174.987 175.800 0.070 0.000 1.127 112 F CA -0.869 57.136 58.000 0.007 0.000 0.998 112 F CB 0.914 39.904 39.000 -0.016 0.000 1.237 112 F HN 0.395 nan 8.300 nan 0.000 0.439 113 F N 1.094 121.117 119.950 0.121 0.000 2.561 113 F HA 1.046 5.574 4.527 0.000 0.000 0.321 113 F C -0.177 175.669 175.800 0.077 0.000 1.065 113 F CA -1.238 56.806 58.000 0.072 0.000 0.934 113 F CB 1.848 40.846 39.000 -0.004 0.000 1.215 113 F HN 0.608 nan 8.300 nan 0.000 0.471 114 G N 0.854 109.786 108.800 0.220 0.000 2.313 114 G HA2 0.261 4.221 3.960 0.000 0.000 0.296 114 G HA3 0.261 4.221 3.960 0.000 0.000 0.296 114 G C -2.095 172.886 174.900 0.134 0.000 1.356 114 G CA -1.069 44.102 45.100 0.118 0.000 0.833 114 G HN 1.005 nan 8.290 nan 0.000 0.552 115 E N -0.828 119.433 120.200 0.101 0.000 2.409 115 E HA 0.390 4.740 4.350 0.000 0.000 0.257 115 E C -0.324 176.352 176.600 0.127 0.000 1.150 115 E CA -0.640 55.834 56.400 0.122 0.000 0.942 115 E CB 0.549 30.307 29.700 0.097 0.000 0.979 115 E HN 0.409 nan 8.360 nan 0.000 0.447 116 F N 1.928 121.897 119.950 0.032 0.000 2.602 116 F HA 0.205 4.732 4.527 0.000 0.000 0.385 116 F C 1.178 176.981 175.800 0.004 0.000 1.063 116 F CA 1.569 59.583 58.000 0.023 0.000 1.233 116 F CB 0.267 39.279 39.000 0.020 0.000 1.067 116 F HN 0.599 nan 8.300 nan 0.000 0.564 117 G N 3.102 111.460 108.800 -0.737 0.000 2.141 117 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 117 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 117 G C 0.897 175.650 174.900 -0.246 0.000 0.982 117 G CA 0.556 45.342 45.100 -0.522 0.000 0.662 117 G HN 1.167 nan 8.290 nan 0.000 0.527 118 S N -0.893 114.703 115.700 -0.173 0.000 2.522 118 S HA 0.414 4.884 4.470 0.000 0.000 0.227 118 S C 2.069 176.610 174.600 -0.099 0.000 0.986 118 S CA 1.333 59.469 58.200 -0.107 0.000 0.929 118 S CB 0.386 63.557 63.200 -0.048 0.000 0.769 118 S HN 2.309 nan 8.310 nan 0.000 0.529 119 G N 2.004 110.732 108.800 -0.121 0.000 2.183 119 G HA2 -0.229 3.731 3.960 0.000 0.000 0.168 119 G HA3 -0.229 3.731 3.960 0.000 0.000 0.168 119 G C 0.717 175.574 174.900 -0.071 0.000 1.008 119 G CA 0.090 45.147 45.100 -0.072 0.000 0.677 119 G HN 0.595 nan 8.290 nan 0.000 0.498 120 K N -0.235 120.120 120.400 -0.075 0.000 2.097 120 K HA 0.025 4.346 4.320 0.000 0.000 0.205 120 K C 2.105 178.686 176.600 -0.031 0.000 1.050 120 K CA 1.669 57.924 56.287 -0.053 0.000 0.938 120 K CB -0.503 32.023 32.500 0.043 0.000 0.718 120 K HN 0.194 nan 8.250 nan 0.000 0.442 121 T N 2.449 116.974 114.554 -0.049 0.000 2.639 121 T HA -0.149 4.201 4.350 0.000 0.000 0.261 121 T C 1.989 176.647 174.700 -0.069 0.000 1.053 121 T CA 1.736 63.832 62.100 -0.005 0.000 1.158 121 T CB -0.282 68.530 68.868 -0.093 0.000 0.863 121 T HN 0.387 nan 8.240 nan 0.000 0.413 122 Q N 1.190 120.874 119.800 -0.194 0.000 2.118 122 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 122 Q C 2.339 178.303 176.000 -0.060 0.000 0.998 122 Q CA 1.450 57.138 55.803 -0.192 0.000 0.872 122 Q CB -1.319 27.329 28.738 -0.149 0.000 0.925 122 Q HN 0.377 nan 8.270 nan 0.000 0.414 123 L N 0.897 122.072 121.223 -0.079 0.000 2.042 123 L HA -0.148 4.192 4.340 0.000 0.000 0.210 123 L C 2.612 179.471 176.870 -0.019 0.000 1.076 123 L CA 1.674 56.431 54.840 -0.139 0.000 0.749 123 L CB -0.816 41.017 42.059 -0.378 0.000 0.893 123 L HN 0.360 nan 8.230 nan 0.000 0.432 124 C N -1.198 118.165 119.300 0.106 0.000 2.429 124 C HA -0.185 4.275 4.460 0.000 0.000 0.277 124 C C 2.619 177.853 174.990 0.407 0.000 1.262 124 C CA 0.799 59.976 59.018 0.265 0.000 1.733 124 C CB -1.200 26.753 27.740 0.355 0.000 2.010 124 C HN 0.628 nan 8.230 nan 0.000 0.483 125 H N -0.023 119.171 119.070 0.206 0.000 2.293 125 H HA -0.131 4.425 4.556 0.000 0.000 0.300 125 H C 2.121 177.498 175.328 0.081 0.000 1.082 125 H CA 1.958 58.090 56.048 0.141 0.000 1.308 125 H CB -0.806 28.937 29.762 -0.032 0.000 1.375 125 H HN 0.362 nan 8.280 nan 0.000 0.495 126 Q N 0.731 120.632 119.800 0.168 0.000 2.133 126 Q HA -0.134 4.206 4.340 0.000 0.000 0.208 126 Q C 2.096 178.139 176.000 0.071 0.000 0.991 126 Q CA 1.498 57.346 55.803 0.074 0.000 0.867 126 Q CB -0.531 28.214 28.738 0.011 0.000 0.911 126 Q HN 0.521 nan 8.270 nan 0.000 0.417 127 L N -0.729 120.545 121.223 0.085 0.000 2.313 127 L HA -0.007 4.333 4.340 0.000 0.000 0.214 127 L C 1.703 178.642 176.870 0.115 0.000 1.119 127 L CA 0.720 55.609 54.840 0.082 0.000 0.809 127 L CB -0.115 41.992 42.059 0.080 0.000 0.933 127 L HN 0.054 nan 8.230 nan 0.000 0.449 128 S N -1.039 114.760 115.700 0.165 0.000 2.660 128 S HA 0.026 4.496 4.470 0.000 0.000 0.223 128 S C 1.457 176.140 174.600 0.139 0.000 0.963 128 S CA 0.163 58.476 58.200 0.187 0.000 0.932 128 S CB 0.329 63.708 63.200 0.298 0.000 0.775 128 S HN 0.152 nan 8.310 nan 0.000 0.531 129 V N 0.778 120.754 119.914 0.103 0.000 3.058 129 V HA 0.065 4.185 4.120 0.000 0.000 0.233 129 V C 1.479 177.608 176.094 0.060 0.000 1.255 129 V CA 0.321 62.668 62.300 0.077 0.000 1.267 129 V CB -0.246 31.615 31.823 0.062 0.000 1.049 129 V HN 0.263 nan 8.190 nan 0.000 0.486 130 N N 1.101 119.832 118.700 0.051 0.000 2.205 130 N HA -0.153 4.587 4.740 0.000 0.000 0.186 130 N C 1.664 177.199 175.510 0.042 0.000 1.015 130 N CA 1.425 54.498 53.050 0.038 0.000 0.862 130 N CB -0.589 37.916 38.487 0.029 0.000 0.986 130 N HN 0.326 nan 8.380 nan 0.000 0.429 131 V N 1.336 121.281 119.914 0.052 0.000 2.380 131 V HA -0.279 3.841 4.120 0.000 0.000 0.251 131 V C 2.107 178.229 176.094 0.046 0.000 1.063 131 V CA 1.690 64.020 62.300 0.050 0.000 1.055 131 V CB -0.582 31.277 31.823 0.060 0.000 0.657 131 V HN 0.427 nan 8.190 nan 0.000 0.455 132 Q N -0.604 119.227 119.800 0.051 0.000 2.297 132 Q HA 0.021 4.361 4.340 0.000 0.000 0.204 132 Q C 0.743 176.765 176.000 0.038 0.000 0.962 132 Q CA 0.422 56.254 55.803 0.048 0.000 0.879 132 Q CB -0.108 28.663 28.738 0.056 0.000 0.947 132 Q HN 0.512 nan 8.270 nan 0.000 0.462 133 L N 2.510 123.754 121.223 0.034 0.000 2.473 133 L HA 0.109 4.449 4.340 0.000 0.000 0.268 133 L C -1.949 174.935 176.870 0.024 0.000 1.215 133 L CA -1.724 53.133 54.840 0.027 0.000 0.823 133 L CB -0.185 41.888 42.059 0.024 0.000 1.099 133 L HN -0.013 nan 8.230 nan 0.000 0.483 134 P HA 0.170 nan 4.420 nan 0.000 0.278 134 P C -2.390 174.920 177.300 0.016 0.000 1.238 134 P CA -1.851 61.260 63.100 0.018 0.000 0.794 134 P CB 0.798 32.508 31.700 0.016 0.000 0.955 135 P HA -0.249 nan 4.420 nan 0.000 0.218 135 P C 1.491 178.798 177.300 0.012 0.000 1.150 135 P CA 1.916 65.024 63.100 0.014 0.000 0.841 135 P CB -0.156 31.551 31.700 0.013 0.000 0.784 136 E N 0.271 120.478 120.200 0.012 0.000 2.106 136 E HA -0.165 4.185 4.350 0.000 0.000 0.192 136 E C 1.369 177.975 176.600 0.010 0.000 0.984 136 E CA 1.083 57.489 56.400 0.010 0.000 0.806 136 E CB -0.589 29.117 29.700 0.010 0.000 0.750 136 E HN 0.202 nan 8.360 nan 0.000 0.458 137 K N -0.302 120.105 120.400 0.012 0.000 2.374 137 K HA 0.182 4.502 4.320 0.000 0.000 0.196 137 K C 0.652 177.259 176.600 0.012 0.000 1.023 137 K CA 0.418 56.712 56.287 0.011 0.000 1.103 137 K CB 1.015 33.523 32.500 0.012 0.000 0.848 137 K HN 0.387 nan 8.250 nan 0.000 0.528 138 G N 0.537 109.344 108.800 0.013 0.000 2.192 138 G HA2 -0.180 3.780 3.960 0.000 0.000 0.193 138 G HA3 -0.180 3.780 3.960 0.000 0.000 0.193 138 G C 0.387 175.298 174.900 0.017 0.000 0.999 138 G CA -0.353 44.755 45.100 0.013 0.000 0.659 138 G HN 0.474 nan 8.290 nan 0.000 0.503 139 G N -0.884 107.928 108.800 0.020 0.000 2.782 139 G HA2 0.676 4.636 3.960 0.000 0.000 0.201 139 G HA3 0.676 4.636 3.960 0.000 0.000 0.201 139 G C 0.494 175.407 174.900 0.023 0.000 1.374 139 G CA -0.289 44.825 45.100 0.024 0.000 1.039 139 G HN 0.695 nan 8.290 nan 0.000 0.576 140 L N -0.424 120.814 121.223 0.025 0.000 3.519 140 L HA 0.221 4.561 4.340 0.000 0.000 0.323 140 L C 0.563 177.446 176.870 0.023 0.000 1.289 140 L CA -0.170 54.684 54.840 0.023 0.000 1.039 140 L CB 0.741 42.814 42.059 0.023 0.000 1.438 140 L HN 0.493 nan 8.230 nan 0.000 0.619 141 S N 1.079 116.794 115.700 0.025 0.000 3.447 141 S HA -0.135 4.335 4.470 0.000 0.000 0.371 141 S C 0.470 175.087 174.600 0.028 0.000 0.951 141 S CA 0.694 58.910 58.200 0.027 0.000 1.269 141 S CB -1.242 61.972 63.200 0.023 0.000 0.919 141 S HN 0.727 nan 8.310 nan 0.000 0.516 142 G N -0.075 108.743 108.800 0.031 0.000 2.949 142 G HA2 0.702 4.662 3.960 0.000 0.000 0.285 142 G HA3 0.702 4.662 3.960 0.000 0.000 0.285 142 G C -0.891 174.028 174.900 0.033 0.000 1.395 142 G CA -1.096 44.020 45.100 0.026 0.000 0.901 142 G HN 0.285 nan 8.290 nan 0.000 0.519 143 K N -1.068 119.341 120.400 0.016 0.000 2.288 143 K HA 0.818 5.138 4.320 0.000 0.000 0.234 143 K C -0.445 176.157 176.600 0.003 0.000 1.037 143 K CA -0.548 55.753 56.287 0.024 0.000 0.914 143 K CB 2.159 34.660 32.500 0.001 0.000 1.197 143 K HN 0.713 nan 8.250 nan 0.000 0.471 144 A N 0.351 123.192 122.820 0.035 0.000 2.515 144 A HA 0.594 4.914 4.320 0.000 0.000 0.298 144 A C -1.417 176.205 177.584 0.062 0.000 1.059 144 A CA -0.733 51.332 52.037 0.048 0.000 0.698 144 A CB 1.411 20.484 19.000 0.122 0.000 1.289 144 A HN 0.311 nan 8.150 nan 0.000 0.404 145 V N 1.442 121.376 119.914 0.032 0.000 2.357 145 V HA 0.319 4.439 4.120 0.000 0.000 0.284 145 V C -1.043 175.109 176.094 0.098 0.000 1.018 145 V CA -0.295 62.041 62.300 0.060 0.000 0.841 145 V CB 0.834 32.635 31.823 -0.037 0.000 0.991 145 V HN 0.780 nan 8.190 nan 0.000 0.437 146 Y N 5.520 125.826 120.300 0.010 0.000 2.593 146 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 146 Y C 0.172 176.035 175.900 -0.061 0.000 0.986 146 Y CA -0.527 57.562 58.100 -0.018 0.000 1.262 146 Y CB 0.844 39.221 38.460 -0.138 0.000 1.098 146 Y HN 0.585 nan 8.280 nan 0.000 0.506 147 I N 5.519 126.023 120.570 -0.110 0.000 2.347 147 I HA 0.043 4.213 4.170 0.000 0.000 0.294 147 I C -0.196 175.898 176.117 -0.039 0.000 1.090 147 I CA 0.017 61.272 61.300 -0.075 0.000 1.314 147 I CB 0.318 38.295 38.000 -0.038 0.000 1.423 147 I HN 0.533 nan 8.210 nan 0.000 0.503 148 D N 5.313 125.742 120.400 0.048 0.000 2.411 148 D HA 0.108 4.748 4.640 0.000 0.000 0.225 148 D C 0.946 177.342 176.300 0.159 0.000 1.156 148 D CA 0.048 54.195 54.000 0.244 0.000 0.874 148 D CB 1.241 42.331 40.800 0.482 0.000 1.034 148 D HN 0.445 nan 8.370 nan 0.000 0.502 149 T N 2.750 117.384 114.554 0.132 0.000 2.809 149 T HA -0.056 4.294 4.350 0.000 0.000 0.260 149 T C 0.946 175.715 174.700 0.115 0.000 1.039 149 T CA 0.958 63.105 62.100 0.078 0.000 1.141 149 T CB 0.232 69.054 68.868 -0.077 0.000 0.869 149 T HN 0.455 nan 8.240 nan 0.000 0.437 150 E N 0.088 120.364 120.200 0.126 0.000 2.569 150 E HA 0.360 4.710 4.350 0.000 0.000 0.205 150 E C 0.466 177.184 176.600 0.196 0.000 1.006 150 E CA -0.263 56.228 56.400 0.152 0.000 0.985 150 E CB 0.786 30.551 29.700 0.109 0.000 1.060 150 E HN 0.433 nan 8.360 nan 0.000 0.460 151 G N 2.647 111.597 108.800 0.250 0.000 2.385 151 G HA2 -0.295 3.665 3.960 0.000 0.000 0.294 151 G HA3 -0.295 3.665 3.960 0.000 0.000 0.294 151 G C 0.672 175.737 174.900 0.276 0.000 1.070 151 G CA 0.790 46.056 45.100 0.276 0.000 1.172 151 G HN 0.384 nan 8.290 nan 0.000 0.516 152 T N -2.644 112.126 114.554 0.359 0.000 2.971 152 T HA 0.361 4.711 4.350 0.000 0.000 0.252 152 T C 0.986 175.913 174.700 0.379 0.000 1.022 152 T CA 0.094 62.394 62.100 0.332 0.000 0.980 152 T CB 0.276 69.355 68.868 0.352 0.000 1.044 152 T HN 0.757 nan 8.240 nan 0.000 0.501 153 F N 3.906 123.989 119.950 0.222 0.000 2.590 153 F HA 0.342 4.869 4.527 0.000 0.000 0.389 153 F C 0.626 176.410 175.800 -0.027 0.000 1.049 153 F CA -0.713 57.266 58.000 -0.034 0.000 1.199 153 F CB 0.326 39.092 39.000 -0.391 0.000 1.058 153 F HN -0.083 nan 8.300 nan 0.000 0.556 154 R N 8.260 128.612 120.500 -0.246 0.000 2.278 154 R HA 0.039 4.379 4.340 0.000 0.000 0.322 154 R C 0.735 176.652 176.300 -0.639 0.000 1.058 154 R CA -0.338 55.496 56.100 -0.443 0.000 0.991 154 R CB 0.155 30.254 30.300 -0.334 0.000 1.140 154 R HN 0.895 nan 8.270 nan 0.000 0.518 155 W N 2.910 123.957 121.300 -0.421 0.000 2.560 155 W HA -0.126 4.534 4.660 0.000 0.000 0.252 155 W C 0.229 176.612 176.519 -0.225 0.000 1.242 155 W CA 0.357 57.486 57.345 -0.361 0.000 1.242 155 W CB -0.354 29.004 29.460 -0.170 0.000 1.136 155 W HN 0.457 nan 8.180 nan 0.000 0.625 156 E N 1.161 121.075 120.200 -0.476 0.000 2.075 156 E HA -0.105 4.246 4.350 0.000 0.000 0.190 156 E C 2.181 178.660 176.600 -0.201 0.000 0.969 156 E CA 0.521 56.727 56.400 -0.323 0.000 0.815 156 E CB -0.420 28.979 29.700 -0.503 0.000 0.776 156 E HN 0.119 nan 8.360 nan 0.000 0.457 157 R N 0.930 121.283 120.500 -0.244 0.000 2.120 157 R HA -0.104 4.236 4.340 0.000 0.000 0.234 157 R C 2.076 178.321 176.300 -0.091 0.000 1.123 157 R CA 0.915 56.917 56.100 -0.162 0.000 0.975 157 R CB -0.011 30.165 30.300 -0.207 0.000 0.866 157 R HN 0.113 nan 8.270 nan 0.000 0.446 158 I N 0.721 121.216 120.570 -0.125 0.000 2.439 158 I HA -0.168 4.002 4.170 0.000 0.000 0.251 158 I C 2.126 178.223 176.117 -0.032 0.000 1.139 158 I CA 1.234 62.479 61.300 -0.092 0.000 1.438 158 I CB -1.041 36.862 38.000 -0.162 0.000 1.085 158 I HN 0.373 nan 8.210 nan 0.000 0.427 159 E N 1.387 121.571 120.200 -0.026 0.000 2.006 159 E HA -0.209 4.141 4.350 0.000 0.000 0.192 159 E C 1.976 178.572 176.600 -0.007 0.000 0.993 159 E CA 1.393 57.797 56.400 0.006 0.000 0.808 159 E CB 0.103 29.823 29.700 0.033 0.000 0.764 159 E HN 0.362 nan 8.360 nan 0.000 0.449 160 N N 0.535 119.218 118.700 -0.028 0.000 2.018 160 N HA -0.232 4.508 4.740 0.000 0.000 0.196 160 N C 1.994 177.493 175.510 -0.019 0.000 1.043 160 N CA 1.862 54.895 53.050 -0.028 0.000 0.856 160 N CB -0.501 37.957 38.487 -0.048 0.000 1.042 160 N HN 0.290 nan 8.380 nan 0.000 0.423 161 M N 0.810 120.397 119.600 -0.021 0.000 2.108 161 M HA -0.222 4.258 4.480 0.000 0.000 0.257 161 M C 2.276 178.578 176.300 0.003 0.000 1.071 161 M CA 1.928 57.223 55.300 -0.008 0.000 1.093 161 M CB -0.399 32.202 32.600 0.002 0.000 1.345 161 M HN 0.224 nan 8.290 nan 0.000 0.403 162 A N 0.409 123.232 122.820 0.006 0.000 1.845 162 A HA -0.197 4.123 4.320 0.000 0.000 0.215 162 A C 2.082 179.672 177.584 0.011 0.000 1.195 162 A CA 1.921 53.967 52.037 0.014 0.000 0.616 162 A CB -0.629 18.382 19.000 0.020 0.000 0.832 162 A HN 0.423 nan 8.150 nan 0.000 0.443 163 K N -0.539 119.866 120.400 0.007 0.000 1.988 163 K HA -0.218 4.103 4.320 0.000 0.000 0.221 163 K C 2.199 178.801 176.600 0.004 0.000 1.053 163 K CA 1.503 57.793 56.287 0.005 0.000 0.959 163 K CB -0.566 31.934 32.500 0.002 0.000 0.728 163 K HN 0.441 nan 8.250 nan 0.000 0.447 164 A N 1.080 123.900 122.820 -0.000 0.000 2.159 164 A HA -0.186 4.135 4.320 0.000 0.000 0.222 164 A C 1.858 179.443 177.584 0.003 0.000 1.163 164 A CA 1.538 53.575 52.037 -0.001 0.000 0.664 164 A CB -0.659 18.338 19.000 -0.005 0.000 0.803 164 A HN 0.285 nan 8.150 nan 0.000 0.470 165 L N -2.003 119.223 121.223 0.006 0.000 2.640 165 L HA 0.241 4.581 4.340 0.000 0.000 0.230 165 L C 1.638 178.514 176.870 0.010 0.000 1.123 165 L CA 0.395 55.240 54.840 0.009 0.000 0.900 165 L CB -0.178 41.889 42.059 0.013 0.000 1.146 165 L HN 0.548 nan 8.230 nan 0.000 0.484 166 G N 1.120 109.925 108.800 0.009 0.000 2.168 166 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 166 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 166 G C 0.250 175.157 174.900 0.012 0.000 0.997 166 G CA 0.229 45.335 45.100 0.009 0.000 0.708 166 G HN 0.250 nan 8.290 nan 0.000 0.520 167 L N -0.564 120.668 121.223 0.015 0.000 2.469 167 L HA 0.488 4.829 4.340 0.000 0.000 0.253 167 L C 0.630 177.511 176.870 0.019 0.000 1.143 167 L CA -0.690 54.161 54.840 0.018 0.000 0.804 167 L CB 0.561 42.633 42.059 0.023 0.000 1.214 167 L HN 0.136 nan 8.230 nan 0.000 0.476 168 D N 0.768 121.180 120.400 0.021 0.000 2.393 168 D HA 0.123 4.764 4.640 0.000 0.000 0.232 168 D C 1.391 177.705 176.300 0.024 0.000 1.192 168 D CA -0.463 53.549 54.000 0.020 0.000 0.882 168 D CB 0.600 41.412 40.800 0.019 0.000 1.038 168 D HN 0.378 nan 8.370 nan 0.000 0.499 169 I N 2.692 123.276 120.570 0.023 0.000 2.132 169 I HA -0.359 3.811 4.170 0.000 0.000 0.238 169 I C 1.409 177.544 176.117 0.030 0.000 1.012 169 I CA 1.818 63.135 61.300 0.029 0.000 1.288 169 I CB -1.587 36.430 38.000 0.029 0.000 0.997 169 I HN 0.485 nan 8.210 nan 0.000 0.402 170 D N 0.815 121.228 120.400 0.021 0.000 2.178 170 D HA -0.245 4.395 4.640 0.000 0.000 0.201 170 D C 1.790 178.104 176.300 0.024 0.000 0.980 170 D CA 1.798 55.807 54.000 0.016 0.000 0.842 170 D CB -0.851 39.951 40.800 0.004 0.000 0.948 170 D HN 0.519 nan 8.370 nan 0.000 0.472 171 N N 0.152 118.868 118.700 0.027 0.000 2.216 171 N HA -0.086 4.654 4.740 0.000 0.000 0.183 171 N C 1.965 177.504 175.510 0.049 0.000 1.017 171 N CA 0.745 53.815 53.050 0.035 0.000 0.861 171 N CB 0.124 38.630 38.487 0.031 0.000 0.986 171 N HN 0.002 nan 8.380 nan 0.000 0.428 172 V N 0.868 120.811 119.914 0.049 0.000 2.237 172 V HA -0.250 3.870 4.120 0.000 0.000 0.245 172 V C 2.184 178.327 176.094 0.082 0.000 1.046 172 V CA 1.547 63.884 62.300 0.063 0.000 1.007 172 V CB -0.462 31.393 31.823 0.053 0.000 0.638 172 V HN 0.397 nan 8.190 nan 0.000 0.445 173 M N 0.224 119.869 119.600 0.075 0.000 2.267 173 M HA -0.191 4.289 4.480 0.000 0.000 0.263 173 M C 1.998 178.349 176.300 0.086 0.000 1.063 173 M CA 1.870 57.225 55.300 0.092 0.000 1.090 173 M CB -0.831 31.810 32.600 0.069 0.000 1.392 173 M HN 0.469 nan 8.290 nan 0.000 0.422 174 N N 0.801 119.539 118.700 0.064 0.000 2.457 174 N HA -0.072 4.668 4.740 0.000 0.000 0.180 174 N C 0.919 176.488 175.510 0.099 0.000 1.050 174 N CA 0.773 53.855 53.050 0.053 0.000 0.906 174 N CB 0.094 38.602 38.487 0.035 0.000 0.968 174 N HN 0.255 nan 8.380 nan 0.000 0.445 175 N N -0.157 118.621 118.700 0.131 0.000 2.268 175 N HA 0.133 4.873 4.740 0.000 0.000 0.204 175 N C -0.759 174.892 175.510 0.235 0.000 1.124 175 N CA 0.180 53.338 53.050 0.181 0.000 0.838 175 N CB 1.002 39.565 38.487 0.127 0.000 0.994 175 N HN 0.290 nan 8.380 nan 0.000 0.489 176 I N 1.566 122.282 120.570 0.243 0.000 2.382 176 I HA 0.189 4.359 4.170 0.000 0.000 0.285 176 I C -0.798 175.511 176.117 0.320 0.000 1.007 176 I CA -0.723 60.737 61.300 0.267 0.000 1.142 176 I CB 0.668 38.813 38.000 0.241 0.000 1.289 176 I HN -0.149 nan 8.210 nan 0.000 0.453 177 Y N 6.014 126.359 120.300 0.075 0.000 2.377 177 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 177 Y C -0.231 175.713 175.900 0.074 0.000 1.108 177 Y CA -0.143 57.993 58.100 0.060 0.000 1.308 177 Y CB 0.389 38.869 38.460 0.033 0.000 1.216 177 Y HN 0.383 nan 8.280 nan 0.000 0.518 178 Y N 4.670 124.982 120.300 0.019 0.000 2.485 178 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 178 Y C -1.237 174.647 175.900 -0.026 0.000 0.998 178 Y CA -2.063 55.980 58.100 -0.095 0.000 1.059 178 Y CB 1.487 39.788 38.460 -0.266 0.000 1.234 178 Y HN 0.561 nan 8.280 nan 0.000 0.461 179 I N 5.413 125.435 120.570 -0.914 0.000 2.731 179 I HA 0.409 4.579 4.170 0.000 0.000 0.289 179 I C -1.943 173.735 176.117 -0.732 0.000 1.399 179 I CA -0.769 60.141 61.300 -0.649 0.000 1.048 179 I CB 1.252 39.117 38.000 -0.225 0.000 1.345 179 I HN 0.698 nan 8.210 nan 0.000 0.425 180 R N 5.950 126.140 120.500 -0.518 0.000 2.357 180 R HA 0.762 5.103 4.340 0.000 0.000 0.296 180 R C -0.965 175.278 176.300 -0.095 0.000 1.052 180 R CA 0.006 55.969 56.100 -0.228 0.000 0.988 180 R CB 1.503 31.769 30.300 -0.057 0.000 1.025 180 R HN 0.641 nan 8.270 nan 0.000 0.469 181 A N 6.642 129.461 122.820 -0.002 0.000 2.511 181 A HA 0.275 4.595 4.320 0.000 0.000 0.340 181 A C 1.138 178.757 177.584 0.058 0.000 1.396 181 A CA -0.741 51.327 52.037 0.052 0.000 0.887 181 A CB -0.449 18.623 19.000 0.121 0.000 1.145 181 A HN 0.962 nan 8.150 nan 0.000 0.497 182 I N -0.235 120.251 120.570 -0.139 0.000 2.614 182 I HA -0.023 4.147 4.170 0.000 0.000 0.258 182 I C 0.494 176.276 176.117 -0.559 0.000 1.189 182 I CA 1.006 62.150 61.300 -0.260 0.000 1.462 182 I CB -0.737 37.065 38.000 -0.331 0.000 1.092 182 I HN 0.672 nan 8.210 nan 0.000 0.442 183 N N -0.826 117.573 118.700 -0.502 0.000 3.277 183 N HA 0.137 4.877 4.740 0.000 0.000 0.278 183 N C 0.597 175.963 175.510 -0.241 0.000 1.544 183 N CA -0.096 52.567 53.050 -0.645 0.000 0.869 183 N CB 0.492 38.769 38.487 -0.350 0.000 1.584 183 N HN -0.008 nan 8.380 nan 0.000 0.564 184 T N -3.144 111.244 114.554 -0.277 0.000 2.652 184 T HA -0.184 4.166 4.350 0.000 0.000 0.267 184 T C 0.867 175.535 174.700 -0.053 0.000 1.039 184 T CA 1.827 63.730 62.100 -0.328 0.000 1.153 184 T CB -0.804 67.753 68.868 -0.519 0.000 0.863 184 T HN 0.492 nan 8.240 nan 0.000 0.428 185 D N 1.084 121.487 120.400 0.004 0.000 2.126 185 D HA -0.191 4.449 4.640 0.000 0.000 0.190 185 D C 2.165 178.488 176.300 0.037 0.000 1.001 185 D CA 1.768 55.790 54.000 0.036 0.000 0.841 185 D CB -0.519 40.289 40.800 0.013 0.000 0.949 185 D HN 0.608 nan 8.370 nan 0.000 0.446 186 H N 0.534 119.592 119.070 -0.021 0.000 2.353 186 H HA -0.079 4.478 4.556 0.000 0.000 0.300 186 H C 2.315 177.669 175.328 0.044 0.000 1.090 186 H CA 0.993 57.041 56.048 0.000 0.000 1.327 186 H CB 0.049 29.794 29.762 -0.028 0.000 1.383 186 H HN 0.275 nan 8.280 nan 0.000 0.508 187 Q N 0.773 120.684 119.800 0.184 0.000 2.061 187 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 187 Q C 2.443 178.630 176.000 0.311 0.000 0.984 187 Q CA 1.341 57.271 55.803 0.212 0.000 0.846 187 Q CB 0.037 28.871 28.738 0.161 0.000 0.902 187 Q HN 0.451 nan 8.270 nan 0.000 0.421 188 I N 0.325 121.067 120.570 0.285 0.000 2.127 188 I HA -0.306 3.864 4.170 0.000 0.000 0.241 188 I C 2.508 178.737 176.117 0.186 0.000 1.075 188 I CA 1.077 62.586 61.300 0.348 0.000 1.334 188 I CB -0.676 37.487 38.000 0.272 0.000 1.040 188 I HN 0.234 nan 8.210 nan 0.000 0.405 189 A N 1.508 124.390 122.820 0.104 0.000 1.873 189 A HA -0.217 4.103 4.320 0.000 0.000 0.218 189 A C 2.322 179.934 177.584 0.046 0.000 1.193 189 A CA 1.861 53.922 52.037 0.041 0.000 0.629 189 A CB -1.051 17.936 19.000 -0.022 0.000 0.826 189 A HN 0.410 nan 8.150 nan 0.000 0.447 190 I N -0.496 120.116 120.570 0.071 0.000 2.194 190 I HA -0.270 3.900 4.170 0.000 0.000 0.246 190 I C 2.344 178.481 176.117 0.033 0.000 1.093 190 I CA 1.430 62.763 61.300 0.055 0.000 1.355 190 I CB -0.482 37.560 38.000 0.072 0.000 1.046 190 I HN 0.176 nan 8.210 nan 0.000 0.413 191 V N 0.550 120.495 119.914 0.051 0.000 2.358 191 V HA -0.290 3.830 4.120 0.000 0.000 0.246 191 V C 2.144 178.213 176.094 -0.042 0.000 1.047 191 V CA 1.951 64.236 62.300 -0.025 0.000 1.035 191 V CB -0.616 31.140 31.823 -0.112 0.000 0.658 191 V HN 0.438 nan 8.190 nan 0.000 0.452 192 D N 0.171 120.565 120.400 -0.009 0.000 2.123 192 D HA -0.184 4.456 4.640 0.000 0.000 0.196 192 D C 1.558 177.840 176.300 -0.029 0.000 0.992 192 D CA 1.755 55.746 54.000 -0.016 0.000 0.833 192 D CB -0.122 40.682 40.800 0.007 0.000 0.954 192 D HN 0.494 nan 8.370 nan 0.000 0.455 193 D N -0.015 120.373 120.400 -0.020 0.000 2.363 193 D HA -0.041 4.599 4.640 0.000 0.000 0.220 193 D C 1.803 178.075 176.300 -0.047 0.000 0.994 193 D CA -0.081 53.904 54.000 -0.025 0.000 0.890 193 D CB 0.044 40.840 40.800 -0.008 0.000 0.906 193 D HN 0.051 nan 8.370 nan 0.000 0.530 194 L N 1.345 122.529 121.223 -0.066 0.000 2.012 194 L HA -0.231 4.109 4.340 0.000 0.000 0.210 194 L C 2.322 179.088 176.870 -0.173 0.000 1.073 194 L CA 1.600 56.379 54.840 -0.103 0.000 0.748 194 L CB -0.765 41.227 42.059 -0.110 0.000 0.891 194 L HN 0.140 nan 8.230 nan 0.000 0.431 195 Q N -0.754 118.927 119.800 -0.198 0.000 2.197 195 Q HA -0.332 4.008 4.340 0.000 0.000 0.211 195 Q C 1.968 177.818 176.000 -0.249 0.000 0.993 195 Q CA 2.233 57.851 55.803 -0.307 0.000 0.883 195 Q CB -0.714 27.910 28.738 -0.190 0.000 0.916 195 Q HN 0.660 nan 8.270 nan 0.000 0.418 196 E N 0.888 121.014 120.200 -0.124 0.000 2.028 196 E HA -0.151 4.199 4.350 0.000 0.000 0.191 196 E C 2.001 178.563 176.600 -0.063 0.000 0.988 196 E CA 0.641 57.002 56.400 -0.064 0.000 0.799 196 E CB -0.175 29.509 29.700 -0.026 0.000 0.755 196 E HN 0.228 nan 8.360 nan 0.000 0.447 197 L N 0.890 122.074 121.223 -0.065 0.000 1.978 197 L HA -0.218 4.122 4.340 0.000 0.000 0.218 197 L C 2.578 179.394 176.870 -0.091 0.000 1.075 197 L CA 2.440 57.252 54.840 -0.046 0.000 0.767 197 L CB -1.181 40.848 42.059 -0.049 0.000 0.890 197 L HN 0.350 nan 8.230 nan 0.000 0.434 198 V N -3.701 116.110 119.914 -0.171 0.000 2.469 198 V HA -0.236 3.884 4.120 0.000 0.000 0.251 198 V C 2.301 178.375 176.094 -0.033 0.000 1.064 198 V CA 2.137 64.339 62.300 -0.163 0.000 1.066 198 V CB -1.359 30.264 31.823 -0.332 0.000 0.667 198 V HN 0.481 nan 8.190 nan 0.000 0.461 199 S N 0.273 115.956 115.700 -0.029 0.000 2.414 199 S HA -0.058 4.412 4.470 0.000 0.000 0.227 199 S C 1.916 176.553 174.600 0.061 0.000 1.022 199 S CA 1.440 59.703 58.200 0.105 0.000 0.958 199 S CB -0.302 62.975 63.200 0.127 0.000 0.797 199 S HN 0.845 nan 8.310 nan 0.000 0.493 200 K N 1.119 121.536 120.400 0.029 0.000 2.217 200 K HA -0.080 4.240 4.320 0.000 0.000 0.202 200 K C -0.223 176.405 176.600 0.045 0.000 1.051 200 K CA 1.479 57.790 56.287 0.039 0.000 0.952 200 K CB 0.169 32.695 32.500 0.043 0.000 0.736 200 K HN 0.128 nan 8.250 nan 0.000 0.453 201 D N 0.381 120.797 120.400 0.026 0.000 2.472 201 D HA 0.155 4.795 4.640 0.000 0.000 0.248 201 D C -2.164 174.133 176.300 -0.004 0.000 1.271 201 D CA -2.077 51.936 54.000 0.022 0.000 0.888 201 D CB 1.663 42.481 40.800 0.030 0.000 1.337 201 D HN -0.032 nan 8.370 nan 0.000 0.526 202 P HA -0.096 nan 4.420 nan 0.000 0.236 202 P C 1.117 178.429 177.300 0.020 0.000 1.172 202 P CA 0.384 63.508 63.100 0.040 0.000 0.759 202 P CB 0.463 32.195 31.700 0.052 0.000 0.843 203 S N -0.592 115.111 115.700 0.005 0.000 2.436 203 S HA 0.020 4.490 4.470 0.000 0.000 0.228 203 S C 1.091 175.679 174.600 -0.020 0.000 1.014 203 S CA -0.219 57.984 58.200 0.004 0.000 0.950 203 S CB -0.760 62.451 63.200 0.019 0.000 0.784 203 S HN 0.032 nan 8.310 nan 0.000 0.504 204 I N 2.299 122.828 120.570 -0.068 0.000 2.741 204 I HA 0.000 4.170 4.170 0.000 0.000 0.288 204 I C 1.139 177.230 176.117 -0.045 0.000 1.192 204 I CA 0.318 61.551 61.300 -0.111 0.000 1.426 204 I CB 0.496 38.382 38.000 -0.190 0.000 1.367 204 I HN 0.168 nan 8.210 nan 0.000 0.563 205 K N 4.973 125.357 120.400 -0.027 0.000 2.538 205 K HA 0.300 4.620 4.320 0.000 0.000 0.215 205 K C -0.654 175.951 176.600 0.008 0.000 1.345 205 K CA -0.051 56.236 56.287 0.001 0.000 0.985 205 K CB 0.701 33.209 32.500 0.014 0.000 1.116 205 K HN 0.397 nan 8.250 nan 0.000 0.582 206 L N 1.787 123.012 121.223 0.003 0.000 2.343 206 L HA 0.532 4.872 4.340 0.000 0.000 0.278 206 L C -1.156 175.718 176.870 0.007 0.000 0.996 206 L CA -0.436 54.416 54.840 0.021 0.000 0.831 206 L CB 1.057 43.147 42.059 0.051 0.000 1.232 206 L HN -0.051 nan 8.230 nan 0.000 0.413 207 I N 5.780 126.349 120.570 -0.001 0.000 2.339 207 I HA 0.434 4.604 4.170 0.000 0.000 0.290 207 I C -0.812 175.296 176.117 -0.015 0.000 0.994 207 I CA -0.809 60.480 61.300 -0.019 0.000 1.191 207 I CB 1.824 39.801 38.000 -0.037 0.000 1.343 207 I HN 0.264 nan 8.210 nan 0.000 0.458 208 V N 7.586 127.471 119.914 -0.048 0.000 2.350 208 V HA 0.308 4.428 4.120 0.000 0.000 0.285 208 V C -0.165 175.801 176.094 -0.212 0.000 1.014 208 V CA -0.603 61.627 62.300 -0.117 0.000 0.831 208 V CB 1.861 33.575 31.823 -0.181 0.000 1.000 208 V HN 0.395 nan 8.190 nan 0.000 0.433 209 V N 3.798 123.644 119.914 -0.113 0.000 2.284 209 V HA 0.276 4.396 4.120 0.000 0.000 0.274 209 V C -0.134 175.930 176.094 -0.050 0.000 1.023 209 V CA -0.605 61.650 62.300 -0.075 0.000 0.808 209 V CB 1.373 33.216 31.823 0.034 0.000 1.035 209 V HN 0.952 nan 8.190 nan 0.000 0.445 210 D N 3.271 123.604 120.400 -0.111 0.000 2.343 210 D HA 0.287 4.927 4.640 0.000 0.000 0.255 210 D C 0.555 176.885 176.300 0.049 0.000 1.187 210 D CA 0.572 54.571 54.000 -0.001 0.000 0.875 210 D CB 0.608 41.436 40.800 0.045 0.000 1.136 210 D HN 0.606 nan 8.370 nan 0.000 0.469 211 S N 1.630 117.373 115.700 0.072 0.000 3.886 211 S HA -0.158 4.312 4.470 0.000 0.000 0.398 211 S C 1.285 175.908 174.600 0.038 0.000 0.931 211 S CA 0.388 58.623 58.200 0.059 0.000 1.217 211 S CB -1.993 61.231 63.200 0.040 0.000 0.874 211 S HN 0.621 nan 8.310 nan 0.000 0.521 212 V N -0.071 119.892 119.914 0.083 0.000 2.295 212 V HA -0.197 3.924 4.120 0.000 0.000 0.246 212 V C 2.623 178.837 176.094 0.200 0.000 1.049 212 V CA 2.256 64.638 62.300 0.137 0.000 1.024 212 V CB -1.794 30.121 31.823 0.154 0.000 0.648 212 V HN 0.962 nan 8.190 nan 0.000 0.447 213 T N -2.567 112.075 114.554 0.146 0.000 2.962 213 T HA -0.186 4.165 4.350 0.000 0.000 0.270 213 T C 1.997 176.859 174.700 0.269 0.000 1.088 213 T CA 1.615 63.838 62.100 0.206 0.000 1.127 213 T CB -0.585 68.335 68.868 0.087 0.000 0.883 213 T HN 0.521 nan 8.240 nan 0.000 0.493 214 S N 0.970 116.731 115.700 0.102 0.000 2.401 214 S HA -0.292 4.179 4.470 0.000 0.000 0.236 214 S C 2.016 176.609 174.600 -0.011 0.000 1.058 214 S CA 1.895 60.089 58.200 -0.010 0.000 1.151 214 S CB -0.725 62.373 63.200 -0.170 0.000 1.049 214 S HN 0.759 nan 8.310 nan 0.000 0.432 215 H N -0.255 118.796 119.070 -0.030 0.000 2.387 215 H HA -0.015 4.541 4.556 0.000 0.000 0.299 215 H C 2.045 177.257 175.328 -0.193 0.000 1.090 215 H CA 1.380 57.319 56.048 -0.181 0.000 1.332 215 H CB -0.861 28.701 29.762 -0.333 0.000 1.386 215 H HN 0.517 nan 8.280 nan 0.000 0.516 216 F N 1.209 121.261 119.950 0.171 0.000 2.126 216 F HA -0.148 4.379 4.527 0.000 0.000 0.299 216 F C 2.630 178.553 175.800 0.206 0.000 1.096 216 F CA 1.095 59.236 58.000 0.236 0.000 1.255 216 F CB -0.314 38.774 39.000 0.146 0.000 0.997 216 F HN 0.013 nan 8.300 nan 0.000 0.479 217 R N 0.040 120.715 120.500 0.291 0.000 2.193 217 R HA -0.045 4.295 4.340 0.000 0.000 0.229 217 R C 2.233 178.605 176.300 0.119 0.000 1.110 217 R CA 0.918 57.129 56.100 0.185 0.000 0.988 217 R CB -0.542 29.835 30.300 0.128 0.000 0.871 217 R HN 0.324 nan 8.270 nan 0.000 0.458 218 A N 0.993 123.865 122.820 0.087 0.000 1.911 218 A HA -0.049 4.271 4.320 0.000 0.000 0.212 218 A C 1.553 179.094 177.584 -0.072 0.000 1.189 218 A CA 0.663 52.712 52.037 0.020 0.000 0.639 218 A CB 0.111 19.137 19.000 0.042 0.000 0.839 218 A HN 0.211 nan 8.150 nan 0.000 0.449 219 E N -1.956 118.142 120.200 -0.170 0.000 2.479 219 E HA 0.061 4.411 4.350 0.000 0.000 0.193 219 E C -0.960 175.156 176.600 -0.807 0.000 1.049 219 E CA 0.182 56.291 56.400 -0.485 0.000 0.870 219 E CB 0.192 29.523 29.700 -0.615 0.000 0.944 219 E HN 0.698 nan 8.360 nan 0.000 0.492 220 Y N 0.231 120.563 120.300 0.054 0.000 2.512 220 Y HA 0.221 4.771 4.550 -0.000 0.000 0.326 220 Y C -2.441 173.495 175.900 0.061 0.000 1.008 220 Y CA -2.646 55.494 58.100 0.066 0.000 1.139 220 Y CB 0.554 39.078 38.460 0.106 0.000 1.137 220 Y HN -0.012 nan 8.280 nan 0.000 0.630 221 P HA 0.447 nan 4.420 nan 0.000 0.277 221 P C 0.599 177.947 177.300 0.080 0.000 1.271 221 P CA 0.418 63.568 63.100 0.082 0.000 0.795 221 P CB 1.729 33.452 31.700 0.038 0.000 1.101 222 G N 1.010 109.846 108.800 0.060 0.000 2.855 222 G HA2 -0.206 3.754 3.960 0.000 0.000 0.352 222 G HA3 -0.206 3.754 3.960 0.000 0.000 0.352 222 G C 0.446 175.379 174.900 0.054 0.000 1.415 222 G CA -0.455 44.675 45.100 0.050 0.000 0.871 222 G HN 0.526 nan 8.290 nan 0.000 0.543 223 R N 0.226 120.751 120.500 0.042 0.000 2.317 223 R HA 0.156 4.496 4.340 0.000 0.000 0.208 223 R C 2.085 178.410 176.300 0.041 0.000 0.914 223 R CA 1.092 57.214 56.100 0.038 0.000 1.060 223 R CB -0.226 30.091 30.300 0.028 0.000 1.015 223 R HN 0.814 nan 8.270 nan 0.000 0.498 224 E N 0.656 120.884 120.200 0.047 0.000 2.152 224 E HA -0.010 4.340 4.350 0.000 0.000 0.192 224 E C 1.000 177.635 176.600 0.059 0.000 0.983 224 E CA 0.618 57.047 56.400 0.047 0.000 0.818 224 E CB 0.101 29.829 29.700 0.047 0.000 0.758 224 E HN 0.360 nan 8.360 nan 0.000 0.467 225 N N 0.786 119.536 118.700 0.082 0.000 2.373 225 N HA -0.032 4.708 4.740 0.000 0.000 0.181 225 N C 1.835 177.381 175.510 0.061 0.000 1.082 225 N CA -0.006 53.105 53.050 0.102 0.000 0.885 225 N CB 0.243 38.855 38.487 0.209 0.000 0.977 225 N HN 0.045 nan 8.380 nan 0.000 0.462 226 L N 2.264 123.520 121.223 0.055 0.000 2.095 226 L HA -0.338 4.002 4.340 0.000 0.000 0.229 226 L C 2.182 179.059 176.870 0.012 0.000 1.097 226 L CA 2.071 56.932 54.840 0.035 0.000 0.813 226 L CB -1.056 41.022 42.059 0.031 0.000 0.907 226 L HN 0.154 nan 8.230 nan 0.000 0.445 227 A N -1.194 121.632 122.820 0.010 0.000 1.877 227 A HA -0.153 4.167 4.320 0.000 0.000 0.216 227 A C 2.315 179.877 177.584 -0.036 0.000 1.186 227 A CA 2.890 54.925 52.037 -0.004 0.000 0.620 227 A CB -1.323 17.677 19.000 0.001 0.000 0.822 227 A HN 0.680 nan 8.150 nan 0.000 0.443 228 V N -2.187 117.693 119.914 -0.056 0.000 2.548 228 V HA -0.141 3.979 4.120 0.000 0.000 0.249 228 V C 2.287 178.254 176.094 -0.211 0.000 1.055 228 V CA 2.048 64.272 62.300 -0.127 0.000 1.065 228 V CB -0.938 30.792 31.823 -0.155 0.000 0.681 228 V HN 0.533 nan 8.190 nan 0.000 0.462 229 R N -0.011 120.386 120.500 -0.171 0.000 2.073 229 R HA -0.163 4.177 4.340 0.000 0.000 0.234 229 R C 2.534 178.755 176.300 -0.132 0.000 1.134 229 R CA 2.356 58.376 56.100 -0.133 0.000 0.952 229 R CB -0.307 30.017 30.300 0.040 0.000 0.850 229 R HN 0.694 nan 8.270 nan 0.000 0.433 230 Q N -0.205 119.541 119.800 -0.089 0.000 2.046 230 Q HA -0.208 4.133 4.340 0.000 0.000 0.200 230 Q C 2.217 178.160 176.000 -0.095 0.000 0.975 230 Q CA 1.298 57.048 55.803 -0.088 0.000 0.836 230 Q CB -0.190 28.527 28.738 -0.035 0.000 0.896 230 Q HN 0.368 nan 8.270 nan 0.000 0.428 231 Q N 1.540 121.295 119.800 -0.076 0.000 2.077 231 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 231 Q C 1.780 177.740 176.000 -0.066 0.000 0.989 231 Q CA 1.677 57.447 55.803 -0.055 0.000 0.853 231 Q CB -0.001 28.706 28.738 -0.052 0.000 0.907 231 Q HN 0.257 nan 8.270 nan 0.000 0.418 232 K N -0.117 120.214 120.400 -0.114 0.000 2.057 232 K HA -0.133 4.187 4.320 0.000 0.000 0.206 232 K C 2.245 178.741 176.600 -0.173 0.000 1.050 232 K CA 0.973 57.205 56.287 -0.093 0.000 0.935 232 K CB -0.108 32.343 32.500 -0.082 0.000 0.715 232 K HN 0.143 nan 8.250 nan 0.000 0.439 233 L N 1.607 122.609 121.223 -0.368 0.000 2.044 233 L HA -0.127 4.213 4.340 0.000 0.000 0.205 233 L C 1.558 178.298 176.870 -0.218 0.000 1.075 233 L CA 1.726 56.232 54.840 -0.556 0.000 0.747 233 L CB -0.527 41.158 42.059 -0.625 0.000 0.903 233 L HN 0.179 nan 8.230 nan 0.000 0.435 234 N N -0.552 118.069 118.700 -0.133 0.000 2.094 234 N HA -0.277 4.463 4.740 0.000 0.000 0.191 234 N C 1.840 177.374 175.510 0.041 0.000 1.023 234 N CA 1.447 54.457 53.050 -0.067 0.000 0.857 234 N CB -0.160 38.333 38.487 0.009 0.000 1.013 234 N HN 0.359 nan 8.380 nan 0.000 0.426 235 K N 0.850 121.298 120.400 0.081 0.000 2.097 235 K HA -0.225 4.095 4.320 0.000 0.000 0.206 235 K C 2.016 178.684 176.600 0.114 0.000 1.049 235 K CA 1.260 57.621 56.287 0.124 0.000 0.933 235 K CB -0.315 32.232 32.500 0.077 0.000 0.717 235 K HN 0.370 nan 8.250 nan 0.000 0.442 236 H N 0.922 119.978 119.070 -0.024 0.000 2.353 236 H HA -0.079 4.477 4.556 0.000 0.000 0.300 236 H C 2.137 177.454 175.328 -0.019 0.000 1.090 236 H CA 1.756 57.798 56.048 -0.010 0.000 1.327 236 H CB 0.091 29.824 29.762 -0.048 0.000 1.383 236 H HN 0.205 nan 8.280 nan 0.000 0.508 237 L N -0.312 120.921 121.223 0.017 0.000 2.072 237 L HA -0.162 4.178 4.340 0.000 0.000 0.205 237 L C 2.760 179.585 176.870 -0.076 0.000 1.079 237 L CA 0.784 55.585 54.840 -0.065 0.000 0.752 237 L CB -0.644 41.347 42.059 -0.113 0.000 0.906 237 L HN 0.340 nan 8.230 nan 0.000 0.436 238 H N -0.219 118.835 119.070 -0.025 0.000 2.457 238 H HA -0.215 4.341 4.556 0.000 0.000 0.297 238 H C 2.201 177.509 175.328 -0.034 0.000 1.092 238 H CA 1.573 57.608 56.048 -0.022 0.000 1.309 238 H CB 0.113 29.866 29.762 -0.016 0.000 1.382 238 H HN 0.461 nan 8.280 nan 0.000 0.535 239 Q N 0.352 120.186 119.800 0.056 0.000 2.020 239 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 239 Q C 2.495 178.466 176.000 -0.048 0.000 0.974 239 Q CA 0.672 56.469 55.803 -0.010 0.000 0.829 239 Q CB 0.060 28.761 28.738 -0.061 0.000 0.894 239 Q HN 0.354 nan 8.270 nan 0.000 0.433 240 L N 0.455 121.617 121.223 -0.102 0.000 2.083 240 L HA -0.198 4.142 4.340 0.000 0.000 0.209 240 L C 2.567 179.416 176.870 -0.035 0.000 1.083 240 L CA 1.685 56.470 54.840 -0.092 0.000 0.752 240 L CB -0.596 41.394 42.059 -0.115 0.000 0.899 240 L HN 0.486 nan 8.230 nan 0.000 0.433 241 T N -2.271 112.273 114.554 -0.016 0.000 2.652 241 T HA -0.231 4.119 4.350 0.000 0.000 0.267 241 T C 1.954 176.671 174.700 0.029 0.000 1.039 241 T CA 0.914 63.019 62.100 0.008 0.000 1.153 241 T CB -0.426 68.455 68.868 0.021 0.000 0.863 241 T HN 0.270 nan 8.240 nan 0.000 0.428 242 R N 0.600 121.126 120.500 0.043 0.000 2.094 242 R HA -0.032 4.308 4.340 0.000 0.000 0.239 242 R C 2.591 178.941 176.300 0.084 0.000 1.137 242 R CA 1.264 57.398 56.100 0.057 0.000 0.943 242 R CB -0.966 29.367 30.300 0.055 0.000 0.850 242 R HN 0.269 nan 8.270 nan 0.000 0.433 243 L N 1.015 122.275 121.223 0.062 0.000 1.997 243 L HA -0.248 4.092 4.340 0.000 0.000 0.216 243 L C 2.359 179.303 176.870 0.124 0.000 1.074 243 L CA 2.381 57.264 54.840 0.072 0.000 0.763 243 L CB -1.263 40.767 42.059 -0.048 0.000 0.890 243 L HN 0.230 nan 8.230 nan 0.000 0.434 244 A N -0.682 122.173 122.820 0.059 0.000 1.908 244 A HA -0.245 4.075 4.320 0.000 0.000 0.218 244 A C 2.072 179.697 177.584 0.069 0.000 1.181 244 A CA 1.852 53.923 52.037 0.057 0.000 0.627 244 A CB -0.480 18.535 19.000 0.025 0.000 0.818 244 A HN 0.643 nan 8.150 nan 0.000 0.445 245 E N -0.479 119.756 120.200 0.059 0.000 2.015 245 E HA -0.113 4.237 4.350 0.000 0.000 0.191 245 E C 2.075 178.690 176.600 0.025 0.000 0.991 245 E CA 1.332 57.752 56.400 0.033 0.000 0.802 245 E CB -0.355 29.358 29.700 0.023 0.000 0.759 245 E HN 0.369 nan 8.360 nan 0.000 0.447 246 V N 0.569 120.515 119.914 0.053 0.000 2.332 246 V HA -0.249 3.871 4.120 0.000 0.000 0.248 246 V C 1.563 177.527 176.094 -0.216 0.000 1.055 246 V CA 1.723 63.992 62.300 -0.052 0.000 1.038 246 V CB -0.552 31.280 31.823 0.016 0.000 0.651 246 V HN 0.290 nan 8.190 nan 0.000 0.450 247 Y N -0.549 119.740 120.300 -0.018 0.000 2.532 247 Y HA 0.302 4.852 4.550 0.000 0.000 0.283 247 Y C 0.971 176.860 175.900 -0.019 0.000 1.181 247 Y CA -0.512 57.577 58.100 -0.019 0.000 1.256 247 Y CB -0.578 37.868 38.460 -0.023 0.000 1.112 247 Y HN 0.291 nan 8.280 nan 0.000 0.521 248 D N 1.517 121.949 120.400 0.054 0.000 2.697 248 D HA -0.216 4.424 4.640 0.000 0.000 0.235 248 D C -0.425 175.901 176.300 0.044 0.000 1.167 248 D CA 0.873 54.890 54.000 0.029 0.000 0.656 248 D CB -1.140 39.660 40.800 0.001 0.000 1.025 248 D HN 0.585 nan 8.370 nan 0.000 0.419 249 I N -3.958 116.646 120.570 0.056 0.000 3.145 249 I HA 0.835 5.005 4.170 0.000 0.000 0.313 249 I C -0.241 175.894 176.117 0.030 0.000 1.122 249 I CA -1.451 59.872 61.300 0.039 0.000 0.987 249 I CB 2.155 40.176 38.000 0.036 0.000 1.236 249 I HN -0.001 nan 8.210 nan 0.000 0.453 250 A N 2.743 125.579 122.820 0.026 0.000 2.274 250 A HA 0.700 5.020 4.320 0.000 0.000 0.309 250 A C -0.572 177.027 177.584 0.024 0.000 1.226 250 A CA -0.534 51.520 52.037 0.028 0.000 0.853 250 A CB 0.906 19.930 19.000 0.039 0.000 1.146 250 A HN 0.505 nan 8.150 nan 0.000 0.518 251 V N 4.719 124.644 119.914 0.018 0.000 2.398 251 V HA 0.402 4.522 4.120 0.000 0.000 0.286 251 V C -0.134 175.975 176.094 0.024 0.000 1.026 251 V CA -0.150 62.157 62.300 0.011 0.000 0.868 251 V CB 1.130 32.950 31.823 -0.005 0.000 0.982 251 V HN 0.761 nan 8.190 nan 0.000 0.443 252 I N 6.427 127.020 120.570 0.039 0.000 2.509 252 I HA 0.613 4.783 4.170 0.000 0.000 0.293 252 I C -0.574 175.582 176.117 0.065 0.000 1.020 252 I CA -0.669 60.677 61.300 0.076 0.000 1.088 252 I CB 2.005 40.093 38.000 0.146 0.000 1.267 252 I HN 0.604 nan 8.210 nan 0.000 0.430 253 I N 2.365 122.981 120.570 0.078 0.000 2.686 253 I HA 0.673 4.843 4.170 0.000 0.000 0.295 253 I C -0.569 175.625 176.117 0.127 0.000 1.114 253 I CA -0.429 60.917 61.300 0.077 0.000 1.038 253 I CB 2.466 40.499 38.000 0.055 0.000 1.238 253 I HN 0.519 nan 8.210 nan 0.000 0.420 254 T N 1.167 115.804 114.554 0.138 0.000 2.885 254 T HA 0.459 4.809 4.350 0.000 0.000 0.285 254 T C -0.804 173.987 174.700 0.151 0.000 1.019 254 T CA -0.761 61.450 62.100 0.186 0.000 1.010 254 T CB 1.876 70.858 68.868 0.189 0.000 1.022 254 T HN 0.853 nan 8.240 nan 0.000 0.466 255 N N 1.402 120.212 118.700 0.183 0.000 2.240 255 N HA 0.258 4.998 4.740 0.000 0.000 0.302 255 N C -1.287 174.333 175.510 0.184 0.000 1.106 255 N CA -0.568 52.568 53.050 0.143 0.000 0.778 255 N CB 2.289 40.824 38.487 0.080 0.000 1.431 255 N HN 0.683 nan 8.380 nan 0.000 0.479 256 Q N 2.997 122.885 119.800 0.146 0.000 2.466 256 Q HA 0.316 4.656 4.340 0.000 0.000 0.242 256 Q C -0.832 175.251 176.000 0.139 0.000 1.046 256 Q CA -0.722 55.177 55.803 0.161 0.000 0.841 256 Q CB 0.970 29.805 28.738 0.161 0.000 1.193 256 Q HN 0.499 nan 8.270 nan 0.000 0.508 257 V N 0.704 120.717 119.914 0.165 0.000 2.881 257 V HA 0.664 4.784 4.120 0.000 0.000 0.316 257 V C -0.467 175.705 176.094 0.131 0.000 1.070 257 V CA -1.012 61.362 62.300 0.124 0.000 0.976 257 V CB 2.000 33.881 31.823 0.097 0.000 1.038 257 V HN 0.729 nan 8.190 nan 0.000 0.446 278 Y N 0.682 120.594 120.300 -0.646 0.000 2.562 278 Y HA 0.435 4.986 4.550 0.000 0.000 0.363 278 Y C 0.481 176.156 175.900 -0.375 0.000 0.991 278 Y CA -1.002 56.885 58.100 -0.355 0.000 1.121 278 Y CB 0.186 38.526 38.460 -0.200 0.000 1.159 278 Y HN 0.034 nan 8.280 nan 0.000 0.651 279 H N 0.043 119.112 119.070 -0.001 0.000 2.707 279 H HA 0.096 4.652 4.556 0.000 0.000 0.359 279 H C 0.839 176.137 175.328 -0.051 0.000 1.113 279 H CA -0.038 55.976 56.048 -0.057 0.000 1.422 279 H CB 2.200 31.900 29.762 -0.103 0.000 1.443 279 H HN 0.368 nan 8.280 nan 0.000 0.591 280 V N 2.979 122.905 119.914 0.019 0.000 2.426 280 V HA -0.022 4.099 4.120 0.000 0.000 0.242 280 V C -1.399 174.660 176.094 -0.057 0.000 1.036 280 V CA 0.284 62.532 62.300 -0.087 0.000 1.044 280 V CB -1.185 30.466 31.823 -0.286 0.000 0.688 280 V HN 0.656 nan 8.190 nan 0.000 0.462 281 P HA -0.044 nan 4.420 nan 0.000 0.261 281 P C 0.945 178.234 177.300 -0.019 0.000 1.158 281 P CA 1.406 64.481 63.100 -0.043 0.000 0.758 281 P CB 0.244 31.912 31.700 -0.055 0.000 0.763 282 G N 3.721 112.512 108.800 -0.015 0.000 2.637 282 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 282 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 282 G C 0.337 175.242 174.900 0.009 0.000 1.289 282 G CA 0.355 45.462 45.100 0.011 0.000 0.816 282 G HN 0.471 nan 8.290 nan 0.000 0.580 283 I N 0.710 121.270 120.570 -0.016 0.000 2.428 283 I HA 0.498 4.668 4.170 0.000 0.000 0.296 283 I C -0.094 175.953 176.117 -0.116 0.000 0.985 283 I CA -0.441 60.824 61.300 -0.058 0.000 1.260 283 I CB 1.446 39.401 38.000 -0.075 0.000 1.389 283 I HN 0.180 nan 8.210 nan 0.000 0.484 284 R N 5.926 126.369 120.500 -0.095 0.000 2.514 284 R HA 0.660 5.000 4.340 0.000 0.000 0.296 284 R C -1.211 175.040 176.300 -0.081 0.000 1.012 284 R CA -0.761 55.314 56.100 -0.042 0.000 0.897 284 R CB 2.522 32.877 30.300 0.090 0.000 1.184 284 R HN 0.370 nan 8.270 nan 0.000 0.440 285 I N 2.328 122.750 120.570 -0.247 0.000 2.509 285 I HA 0.297 4.467 4.170 0.000 0.000 0.293 285 I C -0.049 175.767 176.117 -0.502 0.000 1.020 285 I CA -0.694 60.448 61.300 -0.264 0.000 1.088 285 I CB 1.847 39.728 38.000 -0.198 0.000 1.267 285 I HN 0.605 nan 8.210 nan 0.000 0.430 286 Q N 5.837 125.321 119.800 -0.526 0.000 2.282 286 Q HA 0.675 5.015 4.340 0.000 0.000 0.260 286 Q C -1.816 174.002 176.000 -0.303 0.000 0.964 286 Q CA -0.606 54.691 55.803 -0.844 0.000 0.880 286 Q CB 1.955 30.301 28.738 -0.653 0.000 1.286 286 Q HN 0.601 nan 8.270 nan 0.000 0.445 287 L N 3.125 124.209 121.223 -0.231 0.000 2.334 287 L HA 0.640 4.980 4.340 0.000 0.000 0.273 287 L C -0.622 176.217 176.870 -0.051 0.000 1.013 287 L CA -0.853 53.966 54.840 -0.034 0.000 0.816 287 L CB 1.895 43.979 42.059 0.042 0.000 1.278 287 L HN 0.628 nan 8.230 nan 0.000 0.431 288 K N 1.689 122.065 120.400 -0.040 0.000 2.477 288 K HA 0.532 4.852 4.320 0.000 0.000 0.255 288 K C -1.373 175.175 176.600 -0.087 0.000 0.952 288 K CA -1.100 55.158 56.287 -0.050 0.000 0.826 288 K CB 2.621 35.097 32.500 -0.039 0.000 1.331 288 K HN 0.359 nan 8.250 nan 0.000 0.437 289 K N 0.825 121.179 120.400 -0.077 0.000 2.218 289 K HA 0.292 4.612 4.320 0.000 0.000 0.276 289 K C -0.161 176.380 176.600 -0.099 0.000 1.022 289 K CA -0.251 55.974 56.287 -0.103 0.000 0.946 289 K CB 1.587 34.044 32.500 -0.072 0.000 1.000 289 K HN 0.452 nan 8.250 nan 0.000 0.468 290 S N 0.880 116.504 115.700 -0.125 0.000 2.855 290 S HA 0.325 4.795 4.470 0.000 0.000 0.308 290 S C -0.626 173.919 174.600 -0.092 0.000 1.077 290 S CA -0.876 57.261 58.200 -0.106 0.000 0.896 290 S CB 0.826 63.947 63.200 -0.131 0.000 1.339 290 S HN 0.533 nan 8.310 nan 0.000 0.602 291 R N 1.167 121.619 120.500 -0.080 0.000 2.633 291 R HA 0.223 4.563 4.340 0.000 0.000 0.357 291 R C 1.434 177.688 176.300 -0.076 0.000 0.923 291 R CA 1.007 57.067 56.100 -0.067 0.000 1.046 291 R CB -0.926 29.340 30.300 -0.057 0.000 0.924 291 R HN 0.863 nan 8.270 nan 0.000 0.413 292 G N 3.311 112.069 108.800 -0.070 0.000 2.774 292 G HA2 -0.520 3.440 3.960 0.000 0.000 0.342 292 G HA3 -0.520 3.440 3.960 0.000 0.000 0.342 292 G C 1.040 175.883 174.900 -0.096 0.000 1.185 292 G CA 0.644 45.700 45.100 -0.072 0.000 0.956 292 G HN 0.619 nan 8.290 nan 0.000 0.561 293 N N 1.962 120.605 118.700 -0.095 0.000 2.223 293 N HA -0.052 4.688 4.740 0.000 0.000 0.185 293 N C 1.355 176.765 175.510 -0.165 0.000 1.016 293 N CA 1.122 54.104 53.050 -0.114 0.000 0.863 293 N CB -0.226 38.206 38.487 -0.090 0.000 0.983 293 N HN 0.673 nan 8.380 nan 0.000 0.429 294 R N 0.504 120.903 120.500 -0.169 0.000 2.679 294 R HA 0.280 4.620 4.340 0.000 0.000 0.269 294 R C 0.089 176.194 176.300 -0.325 0.000 1.076 294 R CA 0.013 55.971 56.100 -0.235 0.000 1.160 294 R CB 0.687 30.887 30.300 -0.167 0.000 1.054 294 R HN 0.068 nan 8.270 nan 0.000 0.507 295 R N 1.067 121.259 120.500 -0.514 0.000 2.680 295 R HA 0.447 4.787 4.340 0.000 0.000 0.269 295 R C -0.881 175.104 176.300 -0.525 0.000 1.026 295 R CA -0.818 54.928 56.100 -0.591 0.000 0.889 295 R CB 1.679 31.415 30.300 -0.941 0.000 1.241 295 R HN 0.497 nan 8.270 nan 0.000 0.463 296 I N 1.067 121.502 120.570 -0.225 0.000 2.474 296 I HA 0.520 4.690 4.170 0.000 0.000 0.294 296 I C -0.363 175.844 176.117 0.150 0.000 1.005 296 I CA -0.742 60.548 61.300 -0.016 0.000 1.113 296 I CB 2.108 40.092 38.000 -0.026 0.000 1.289 296 I HN 0.642 nan 8.210 nan 0.000 0.436 297 A N 6.865 129.848 122.820 0.271 0.000 2.330 297 A HA 0.773 5.093 4.320 0.000 0.000 0.313 297 A C -0.615 177.014 177.584 0.075 0.000 1.124 297 A CA -0.600 51.560 52.037 0.205 0.000 0.774 297 A CB 1.056 20.184 19.000 0.212 0.000 1.198 297 A HN 0.810 nan 8.150 nan 0.000 0.465 298 R N 2.200 122.705 120.500 0.010 0.000 2.621 298 R HA 0.630 4.970 4.340 0.000 0.000 0.292 298 R C -1.745 174.531 176.300 -0.039 0.000 0.969 298 R CA -0.513 55.580 56.100 -0.013 0.000 0.887 298 R CB 1.683 31.975 30.300 -0.014 0.000 1.180 298 R HN 0.378 nan 8.270 nan 0.000 0.450 299 V N 5.298 125.194 119.914 -0.032 0.000 2.439 299 V HA 0.046 4.166 4.120 0.000 0.000 0.271 299 V C 0.921 177.006 176.094 -0.014 0.000 1.040 299 V CA -0.105 62.168 62.300 -0.044 0.000 1.002 299 V CB 1.070 32.859 31.823 -0.057 0.000 1.000 299 V HN 0.767 nan 8.190 nan 0.000 0.477 300 V N 2.934 122.854 119.914 0.010 0.000 2.490 300 V HA 0.179 4.299 4.120 0.000 0.000 0.238 300 V C 0.580 176.702 176.094 0.048 0.000 1.056 300 V CA 0.914 63.254 62.300 0.065 0.000 1.075 300 V CB 0.126 32.062 31.823 0.187 0.000 0.746 300 V HN 0.807 nan 8.190 nan 0.000 0.479 301 D N -0.167 120.256 120.400 0.037 0.000 2.362 301 D HA 0.731 5.371 4.640 0.000 0.000 0.247 301 D C -0.637 175.658 176.300 -0.009 0.000 1.050 301 D CA 0.492 54.506 54.000 0.023 0.000 0.839 301 D CB 2.108 42.925 40.800 0.029 0.000 1.283 301 D HN 0.367 nan 8.370 nan 0.000 0.477 302 A N 3.179 125.996 122.820 -0.006 0.000 2.581 302 A HA 0.334 4.654 4.320 0.000 0.000 0.309 302 A C -2.492 175.095 177.584 0.006 0.000 1.022 302 A CA -0.767 51.253 52.037 -0.029 0.000 0.833 302 A CB 1.127 20.047 19.000 -0.132 0.000 1.208 302 A HN 0.318 nan 8.150 nan 0.000 0.388 303 P HA -0.025 nan 4.420 nan 0.000 0.216 303 P C 0.777 178.163 177.300 0.143 0.000 1.154 303 P CA 1.703 64.882 63.100 0.131 0.000 0.857 303 P CB -0.041 31.755 31.700 0.160 0.000 0.787 304 H N -1.464 117.604 119.070 -0.005 0.000 2.551 304 H HA 0.347 4.903 4.556 0.000 0.000 0.271 304 H C 0.499 175.823 175.328 -0.008 0.000 0.984 304 H CA -0.356 55.688 56.048 -0.006 0.000 1.164 304 H CB -0.692 29.066 29.762 -0.007 0.000 1.437 304 H HN 0.119 nan 8.280 nan 0.000 0.550 305 L N 3.754 124.753 121.223 -0.372 0.000 2.317 305 L HA 0.391 4.731 4.340 0.000 0.000 0.281 305 L C -2.195 174.596 176.870 -0.133 0.000 1.024 305 L CA -2.126 52.543 54.840 -0.285 0.000 0.810 305 L CB 1.996 43.840 42.059 -0.359 0.000 1.240 305 L HN 0.006 nan 8.230 nan 0.000 0.427 306 P HA 0.111 nan 4.420 nan 0.000 0.286 306 P C -0.669 176.603 177.300 -0.046 0.000 1.269 306 P CA -0.478 62.592 63.100 -0.051 0.000 0.787 306 P CB 1.279 32.954 31.700 -0.042 0.000 0.920 307 E N 1.874 122.057 120.200 -0.029 0.000 2.436 307 E HA 0.334 4.684 4.350 0.000 0.000 0.262 307 E C 0.088 176.678 176.600 -0.016 0.000 1.063 307 E CA 0.681 57.069 56.400 -0.020 0.000 0.944 307 E CB 0.329 30.026 29.700 -0.005 0.000 0.950 307 E HN 0.796 nan 8.360 nan 0.000 0.444 308 G N 2.742 111.534 108.800 -0.012 0.000 2.352 308 G HA2 0.125 4.085 3.960 0.000 0.000 0.303 308 G HA3 0.125 4.085 3.960 0.000 0.000 0.303 308 G C -1.586 173.312 174.900 -0.004 0.000 1.593 308 G CA -0.662 44.434 45.100 -0.007 0.000 0.963 308 G HN 0.493 nan 8.290 nan 0.000 0.685 309 E N -0.632 119.570 120.200 0.003 0.000 2.207 309 E HA 0.756 5.106 4.350 0.000 0.000 0.270 309 E C -0.821 175.794 176.600 0.025 0.000 0.927 309 E CA -1.152 55.258 56.400 0.015 0.000 0.799 309 E CB 3.224 32.932 29.700 0.013 0.000 1.172 309 E HN 0.559 nan 8.360 nan 0.000 0.404 310 V N 1.701 121.647 119.914 0.053 0.000 3.040 310 V HA 0.528 4.648 4.120 0.000 0.000 0.312 310 V C -1.307 174.865 176.094 0.129 0.000 1.115 310 V CA -0.853 61.488 62.300 0.068 0.000 0.998 310 V CB 2.345 34.203 31.823 0.058 0.000 1.042 310 V HN 0.539 nan 8.190 nan 0.000 0.433 311 V N 5.855 125.838 119.914 0.114 0.000 2.555 311 V HA 0.842 4.962 4.120 0.000 0.000 0.302 311 V C -0.923 175.278 176.094 0.180 0.000 1.038 311 V CA -0.258 62.105 62.300 0.105 0.000 0.887 311 V CB 1.313 33.131 31.823 -0.007 0.000 0.991 311 V HN 0.950 nan 8.190 nan 0.000 0.434 312 F N 4.220 124.142 119.950 -0.047 0.000 2.706 312 F HA 1.042 5.569 4.527 0.000 0.000 0.328 312 F C -0.337 175.428 175.800 -0.058 0.000 1.123 312 F CA -0.632 57.337 58.000 -0.051 0.000 0.978 312 F CB 1.339 40.303 39.000 -0.059 0.000 1.404 312 F HN 0.791 nan 8.300 nan 0.000 0.497 313 A N 0.900 123.692 122.820 -0.047 0.000 2.469 313 A HA 0.781 5.101 4.320 0.000 0.000 0.299 313 A C -1.710 175.847 177.584 -0.045 0.000 1.098 313 A CA -0.983 50.961 52.037 -0.154 0.000 0.737 313 A CB 1.632 20.577 19.000 -0.092 0.000 1.312 313 A HN 0.828 nan 8.150 nan 0.000 0.414 314 L N 2.480 123.640 121.223 -0.106 0.000 2.264 314 L HA 0.441 4.781 4.340 0.000 0.000 0.287 314 L C 0.780 177.612 176.870 -0.063 0.000 1.039 314 L CA -0.351 54.449 54.840 -0.066 0.000 0.829 314 L CB 0.864 42.859 42.059 -0.106 0.000 1.211 314 L HN 0.978 nan 8.230 nan 0.000 0.427 315 T N -1.797 112.732 114.554 -0.041 0.000 2.889 315 T HA 0.346 4.696 4.350 0.000 0.000 0.278 315 T C 0.752 175.422 174.700 -0.050 0.000 0.995 315 T CA -0.558 61.517 62.100 -0.042 0.000 0.966 315 T CB 1.986 70.838 68.868 -0.027 0.000 1.237 315 T HN 0.381 nan 8.240 nan 0.000 0.591 316 E N -0.047 120.125 120.200 -0.046 0.000 2.122 316 E HA 0.082 4.432 4.350 0.000 0.000 0.190 316 E C 2.092 178.667 176.600 -0.042 0.000 0.977 316 E CA 0.830 57.199 56.400 -0.052 0.000 0.820 316 E CB -0.213 29.459 29.700 -0.047 0.000 0.770 316 E HN 0.774 nan 8.360 nan 0.000 0.462 317 E N -0.158 120.024 120.200 -0.030 0.000 2.209 317 E HA -0.024 4.326 4.350 0.000 0.000 0.196 317 E C 0.966 177.554 176.600 -0.020 0.000 0.993 317 E CA 0.798 57.185 56.400 -0.021 0.000 0.819 317 E CB 0.072 29.764 29.700 -0.014 0.000 0.745 317 E HN 0.254 nan 8.360 nan 0.000 0.477 318 G N 0.258 109.043 108.800 -0.025 0.000 2.217 318 G HA2 -0.105 3.856 3.960 0.000 0.000 0.173 318 G HA3 -0.105 3.856 3.960 0.000 0.000 0.173 318 G C -1.230 173.665 174.900 -0.008 0.000 1.324 318 G CA -0.684 44.402 45.100 -0.022 0.000 1.225 318 G HN 0.005 nan 8.290 nan 0.000 0.494 319 I N 2.661 123.231 120.570 0.001 0.000 2.301 319 I HA 0.526 4.696 4.170 0.000 0.000 0.292 319 I C 0.428 176.564 176.117 0.033 0.000 1.046 319 I CA -0.131 61.187 61.300 0.030 0.000 1.282 319 I CB 0.681 38.671 38.000 -0.017 0.000 1.409 319 I HN 0.404 nan 8.210 nan 0.000 0.484 320 R N 4.064 124.603 120.500 0.065 0.000 3.045 320 R HA 0.511 4.851 4.340 0.000 0.000 0.245 320 R C -0.907 175.449 176.300 0.092 0.000 1.333 320 R CA -1.081 55.049 56.100 0.050 0.000 1.036 320 R CB 0.493 30.807 30.300 0.023 0.000 1.340 320 R HN 0.356 nan 8.270 nan 0.000 0.488 321 D N 0.132 120.569 120.400 0.061 0.000 2.312 321 D HA 0.496 5.136 4.640 0.000 0.000 0.248 321 D C -0.210 176.112 176.300 0.038 0.000 1.086 321 D CA -0.283 53.760 54.000 0.072 0.000 0.948 321 D CB 0.852 41.679 40.800 0.044 0.000 1.162 321 D HN 0.559 nan 8.370 nan 0.000 0.446 322 A N 1.275 124.110 122.820 0.024 0.000 2.332 322 A HA 0.450 4.770 4.320 0.000 0.000 0.258 322 A C 0.578 178.155 177.584 -0.011 0.000 1.087 322 A CA -0.265 51.763 52.037 -0.014 0.000 0.802 322 A CB 0.107 19.083 19.000 -0.039 0.000 1.042 322 A HN 0.786 nan 8.150 nan 0.000 0.489 323 E N 0.000 120.188 120.200 -0.020 0.000 2.725 323 E HA 0.000 4.350 4.350 0.000 0.000 0.291 323 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 323 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440