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 1mjj_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTN YWINWVKQRP GQGLEWIGNI DATA SEQUENCE PGSSYTHYNE KFKNKATLTV DTSSSTAYMQ LTSDDSAVYY cANKLGWFXP DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVCXXX XXXXSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXXTWXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.029 176.094 -0.108 0.000 1.182 2 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 2 V CB 0.000 31.305 31.823 -0.862 0.000 1.184 3 Q N 4.147 123.960 119.800 0.022 0.000 2.389 3 Q HA 0.775 5.114 4.340 -0.001 0.000 0.277 3 Q C -1.618 174.428 176.000 0.077 0.000 1.082 3 Q CA -0.799 55.035 55.803 0.052 0.000 0.810 3 Q CB 3.440 32.197 28.738 0.031 0.000 1.374 3 Q HN 0.640 nan 8.270 nan 0.000 0.422 4 L N 2.118 123.385 121.223 0.074 0.000 2.372 4 L HA 0.429 4.769 4.340 -0.001 0.000 0.273 4 L C -0.821 176.069 176.870 0.034 0.000 0.989 4 L CA -0.448 54.420 54.840 0.047 0.000 0.841 4 L CB 1.994 44.084 42.059 0.052 0.000 1.225 4 L HN 0.511 nan 8.230 nan 0.000 0.414 5 Q N 3.757 123.557 119.800 -0.000 0.000 2.340 5 Q HA 0.415 4.754 4.340 -0.001 0.000 0.259 5 Q C -1.206 174.804 176.000 0.016 0.000 0.964 5 Q CA -0.464 55.345 55.803 0.010 0.000 0.900 5 Q CB 1.406 30.138 28.738 -0.009 0.000 1.228 5 Q HN 0.559 nan 8.270 nan 0.000 0.449 6 Q N 4.215 124.043 119.800 0.047 0.000 2.377 6 Q HA 0.553 4.893 4.340 -0.001 0.000 0.271 6 Q C -2.369 173.668 176.000 0.061 0.000 1.077 6 Q CA -2.246 53.600 55.803 0.071 0.000 0.820 6 Q CB 2.170 30.974 28.738 0.108 0.000 1.347 6 Q HN 0.552 nan 8.270 nan 0.000 0.444 7 P HA 0.005 nan 4.420 nan 0.000 0.274 7 P C 0.184 177.505 177.300 0.035 0.000 1.231 7 P CA -0.008 63.115 63.100 0.039 0.000 0.790 7 P CB 0.843 32.565 31.700 0.037 0.000 0.951 8 G N 1.057 109.864 108.800 0.012 0.000 2.422 8 G HA2 0.163 4.122 3.960 -0.001 0.000 0.218 8 G HA3 0.163 4.122 3.960 -0.001 0.000 0.218 8 G C 0.449 175.345 174.900 -0.007 0.000 1.140 8 G CA 0.940 46.041 45.100 0.001 0.000 0.775 8 G HN 0.890 nan 8.290 nan 0.000 0.545 9 A N -1.248 121.564 122.820 -0.013 0.000 2.610 9 A HA 0.716 5.035 4.320 -0.001 0.000 0.291 9 A C -1.728 175.846 177.584 -0.016 0.000 1.086 9 A CA -0.649 51.376 52.037 -0.021 0.000 0.677 9 A CB 1.508 20.474 19.000 -0.058 0.000 1.278 9 A HN -0.016 nan 8.150 nan 0.000 0.414 10 E N 0.473 120.667 120.200 -0.010 0.000 2.287 10 E HA 0.380 4.729 4.350 -0.001 0.000 0.274 10 E C -1.916 174.679 176.600 -0.008 0.000 0.896 10 E CA -0.527 55.868 56.400 -0.008 0.000 0.788 10 E CB 2.052 31.754 29.700 0.004 0.000 1.244 10 E HN 0.589 nan 8.360 nan 0.000 0.408 11 L N 4.260 125.476 121.223 -0.011 0.000 2.265 11 L HA 0.465 4.805 4.340 -0.001 0.000 0.289 11 L C -0.784 176.105 176.870 0.032 0.000 1.033 11 L CA -0.757 54.090 54.840 0.010 0.000 0.814 11 L CB 1.000 43.066 42.059 0.013 0.000 1.203 11 L HN 0.319 nan 8.230 nan 0.000 0.423 12 V N 2.025 121.967 119.914 0.046 0.000 2.914 12 V HA 0.646 4.765 4.120 -0.001 0.000 0.314 12 V C -0.174 175.954 176.094 0.057 0.000 1.084 12 V CA -1.068 61.256 62.300 0.039 0.000 0.963 12 V CB 1.631 33.465 31.823 0.019 0.000 1.025 12 V HN 0.712 nan 8.190 nan 0.000 0.432 13 K N 3.396 123.823 120.400 0.045 0.000 2.185 13 K HA 0.470 4.790 4.320 -0.001 0.000 0.271 13 K C -2.498 174.126 176.600 0.039 0.000 1.013 13 K CA -1.728 54.587 56.287 0.047 0.000 0.943 13 K CB 1.099 33.620 32.500 0.036 0.000 0.998 13 K HN 0.605 nan 8.250 nan 0.000 0.468 14 P HA -0.097 nan 4.420 nan 0.000 0.266 14 P C 0.611 177.924 177.300 0.022 0.000 1.195 14 P CA 0.698 63.819 63.100 0.035 0.000 0.768 14 P CB 0.658 32.380 31.700 0.036 0.000 0.838 15 G N 1.118 109.928 108.800 0.016 0.000 2.347 15 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.247 15 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.247 15 G C 0.531 175.431 174.900 0.001 0.000 1.037 15 G CA 0.368 45.472 45.100 0.007 0.000 0.622 15 G HN 0.891 nan 8.290 nan 0.000 0.521 16 A N -0.261 122.561 122.820 0.003 0.000 2.251 16 A HA 0.833 5.153 4.320 -0.001 0.000 0.278 16 A C 0.792 178.367 177.584 -0.016 0.000 1.206 16 A CA 1.204 53.237 52.037 -0.006 0.000 0.822 16 A CB 0.772 19.772 19.000 -0.001 0.000 1.187 16 A HN 1.815 nan 8.150 nan 0.000 0.504 17 S N -2.196 113.488 115.700 -0.027 0.000 2.599 17 S HA 0.652 5.122 4.470 -0.001 0.000 0.294 17 S C -1.363 173.206 174.600 -0.051 0.000 1.094 17 S CA -0.309 57.865 58.200 -0.044 0.000 0.931 17 S CB 1.522 64.692 63.200 -0.050 0.000 1.093 17 S HN 1.772 nan 8.310 nan 0.000 0.488 18 V N 3.001 122.869 119.914 -0.075 0.000 2.777 18 V HA 0.618 4.737 4.120 -0.001 0.000 0.306 18 V C -1.267 174.763 176.094 -0.107 0.000 1.112 18 V CA -0.709 61.544 62.300 -0.079 0.000 0.917 18 V CB 1.981 33.757 31.823 -0.078 0.000 1.018 18 V HN 0.997 nan 8.190 nan 0.000 0.426 19 K N 6.459 126.813 120.400 -0.077 0.000 2.316 19 K HA 0.605 4.924 4.320 -0.001 0.000 0.267 19 K C -0.997 175.609 176.600 0.010 0.000 1.025 19 K CA -0.499 55.748 56.287 -0.066 0.000 0.896 19 K CB 0.931 33.380 32.500 -0.084 0.000 1.124 19 K HN 0.716 nan 8.250 nan 0.000 0.451 20 L N 3.505 124.705 121.223 -0.039 0.000 2.349 20 L HA 0.271 4.611 4.340 -0.001 0.000 0.275 20 L C 0.304 177.321 176.870 0.245 0.000 1.115 20 L CA -0.444 54.428 54.840 0.053 0.000 0.820 20 L CB 1.418 43.443 42.059 -0.056 0.000 1.135 20 L HN 0.723 nan 8.230 nan 0.000 0.445 21 S N 1.429 117.288 115.700 0.265 0.000 2.593 21 S HA 0.597 5.067 4.470 -0.001 0.000 0.297 21 S C -0.658 174.038 174.600 0.159 0.000 1.112 21 S CA -0.826 57.465 58.200 0.153 0.000 1.043 21 S CB 1.989 65.249 63.200 0.100 0.000 1.054 21 S HN 0.710 nan 8.310 nan 0.000 0.516 22 c N 2.730 121.329 118.600 -0.001 0.000 2.781 22 c HA 0.573 5.143 4.570 -0.001 0.000 0.348 22 c C -0.710 173.287 174.090 -0.155 0.000 1.051 22 c CA -0.536 55.771 56.329 -0.037 0.000 1.347 22 c CB -0.199 42.259 42.510 -0.086 0.000 1.846 22 c HN 1.060 nan 8.230 nan 0.000 0.473 23 K N 4.201 124.509 120.400 -0.153 0.000 2.234 23 K HA 0.723 5.043 4.320 -0.001 0.000 0.277 23 K C 0.038 176.510 176.600 -0.214 0.000 1.038 23 K CA -0.056 56.089 56.287 -0.235 0.000 0.888 23 K CB 1.377 33.771 32.500 -0.177 0.000 1.091 23 K HN 0.846 nan 8.250 nan 0.000 0.467 24 A N 2.536 125.140 122.820 -0.360 0.000 2.303 24 A HA 0.586 4.905 4.320 -0.001 0.000 0.317 24 A C -0.704 176.710 177.584 -0.284 0.000 1.149 24 A CA -0.457 51.430 52.037 -0.251 0.000 0.822 24 A CB 0.816 19.658 19.000 -0.263 0.000 1.131 24 A HN 0.792 nan 8.150 nan 0.000 0.493 25 S N -0.279 115.329 115.700 -0.152 0.000 2.570 25 S HA 0.714 5.184 4.470 -0.001 0.000 0.270 25 S C 0.314 174.891 174.600 -0.038 0.000 1.149 25 S CA 0.113 58.227 58.200 -0.144 0.000 0.837 25 S CB 1.150 64.297 63.200 -0.089 0.000 1.124 25 S HN 2.612 nan 8.310 nan 0.000 0.465 26 G N 0.072 108.846 108.800 -0.044 0.000 2.157 26 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.248 26 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.248 26 G C -0.267 174.717 174.900 0.141 0.000 0.979 26 G CA 0.907 46.031 45.100 0.040 0.000 0.650 26 G HN 2.244 nan 8.290 nan 0.000 0.529 27 Y N -2.983 117.296 120.300 -0.035 0.000 2.774 27 Y HA 0.630 5.180 4.550 -0.000 0.000 0.346 27 Y C -0.232 175.722 175.900 0.090 0.000 1.222 27 Y CA -0.635 57.467 58.100 0.004 0.000 1.088 27 Y CB 0.488 38.906 38.460 -0.069 0.000 1.354 27 Y HN 0.730 nan 8.280 nan 0.000 0.455 28 T N 2.460 117.118 114.554 0.174 0.000 2.775 28 T HA 0.103 4.452 4.350 -0.001 0.000 0.287 28 T C 0.594 175.375 174.700 0.134 0.000 0.909 28 T CA -0.174 61.977 62.100 0.084 0.000 1.081 28 T CB -0.489 68.451 68.868 0.121 0.000 0.891 28 T HN 0.650 nan 8.240 nan 0.000 0.544 29 F N 4.689 124.447 119.950 -0.320 0.000 2.147 29 F HA -0.162 4.364 4.527 -0.001 0.000 0.301 29 F C 2.434 178.234 175.800 0.000 0.000 1.084 29 F CA 2.518 60.385 58.000 -0.222 0.000 1.268 29 F CB -0.835 38.009 39.000 -0.260 0.000 1.009 29 F HN 0.752 nan 8.300 nan 0.000 0.486 30 T N -2.288 112.195 114.554 -0.120 0.000 3.007 30 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 30 T C 1.468 175.980 174.700 -0.313 0.000 1.107 30 T CA 1.256 63.191 62.100 -0.276 0.000 1.118 30 T CB -0.502 68.271 68.868 -0.159 0.000 0.889 30 T HN 0.225 nan 8.240 nan 0.000 0.506 31 N N 0.371 118.906 118.700 -0.273 0.000 2.353 31 N HA 0.182 4.921 4.740 -0.001 0.000 0.185 31 N C -0.957 173.945 175.510 -1.013 0.000 1.098 31 N CA 0.157 52.833 53.050 -0.623 0.000 0.872 31 N CB 0.093 38.153 38.487 -0.712 0.000 0.970 31 N HN 0.547 nan 8.380 nan 0.000 0.467 32 Y N -1.415 118.833 120.300 -0.087 0.000 2.477 32 Y HA 0.343 4.892 4.550 -0.001 0.000 0.347 32 Y C -0.433 175.398 175.900 -0.114 0.000 0.981 32 Y CA -1.556 56.510 58.100 -0.057 0.000 1.033 32 Y CB 0.532 39.007 38.460 0.025 0.000 1.245 32 Y HN -0.118 nan 8.280 nan 0.000 0.455 33 W N 3.789 125.131 121.300 0.070 0.000 2.231 33 W HA 0.274 4.934 4.660 0.000 0.000 0.341 33 W C -0.456 176.087 176.519 0.039 0.000 1.298 33 W CA 0.085 57.449 57.345 0.031 0.000 1.266 33 W CB 0.262 29.738 29.460 0.027 0.000 1.172 33 W HN 0.133 nan 8.180 nan 0.000 0.568 34 I N 4.229 124.959 120.570 0.266 0.000 2.378 34 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 34 I C -0.141 176.071 176.117 0.159 0.000 0.992 34 I CA -0.977 60.407 61.300 0.141 0.000 1.154 34 I CB 0.670 38.749 38.000 0.131 0.000 1.315 34 I HN 0.465 nan 8.210 nan 0.000 0.448 35 N N 5.051 123.751 118.700 0.000 0.000 2.384 35 N HA 0.451 5.190 4.740 -0.001 0.000 0.301 35 N C -1.521 173.882 175.510 -0.179 0.000 1.133 35 N CA -0.454 52.646 53.050 0.083 0.000 0.853 35 N CB 2.352 40.946 38.487 0.178 0.000 1.241 35 N HN 0.370 nan 8.380 nan 0.000 0.502 36 W N 0.714 121.983 121.300 -0.051 0.000 2.656 36 W HA 0.529 5.189 4.660 -0.001 0.000 0.327 36 W C -0.550 175.912 176.519 -0.094 0.000 1.041 36 W CA -0.562 56.754 57.345 -0.048 0.000 1.229 36 W CB 1.337 30.753 29.460 -0.073 0.000 1.397 36 W HN -0.026 nan 8.180 nan 0.000 0.479 37 V N 3.361 123.447 119.914 0.287 0.000 2.656 37 V HA 0.451 4.570 4.120 -0.001 0.000 0.307 37 V C -0.358 175.890 176.094 0.256 0.000 1.051 37 V CA -1.512 60.953 62.300 0.275 0.000 0.893 37 V CB 1.843 33.914 31.823 0.413 0.000 0.999 37 V HN 0.425 nan 8.190 nan 0.000 0.426 38 K N 3.543 123.999 120.400 0.093 0.000 2.164 38 K HA 0.671 4.991 4.320 -0.001 0.000 0.258 38 K C -0.911 175.686 176.600 -0.004 0.000 0.951 38 K CA -0.574 55.643 56.287 -0.118 0.000 0.844 38 K CB 1.602 34.004 32.500 -0.164 0.000 1.099 38 K HN 0.763 nan 8.250 nan 0.000 0.435 39 Q N 4.142 123.870 119.800 -0.121 0.000 2.309 39 Q HA 0.224 4.564 4.340 -0.001 0.000 0.254 39 Q C -1.345 174.614 176.000 -0.069 0.000 0.938 39 Q CA -0.656 55.144 55.803 -0.005 0.000 0.789 39 Q CB 1.291 30.109 28.738 0.133 0.000 1.313 39 Q HN 0.569 nan 8.270 nan 0.000 0.438 40 R N 3.909 124.398 120.500 -0.018 0.000 2.438 40 R HA 0.270 4.609 4.340 -0.001 0.000 0.287 40 R C -2.308 174.000 176.300 0.013 0.000 1.077 40 R CA -1.587 54.510 56.100 -0.006 0.000 1.034 40 R CB 0.364 30.682 30.300 0.029 0.000 0.993 40 R HN 0.457 nan 8.270 nan 0.000 0.459 41 P HA -0.162 nan 4.420 nan 0.000 0.261 41 P C 0.576 177.898 177.300 0.036 0.000 1.158 41 P CA 1.299 64.413 63.100 0.023 0.000 0.758 41 P CB 0.335 32.053 31.700 0.030 0.000 0.763 42 G N 1.030 109.852 108.800 0.037 0.000 2.175 42 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.265 42 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.265 42 G C 0.206 175.131 174.900 0.041 0.000 0.979 42 G CA 0.094 45.217 45.100 0.039 0.000 0.663 42 G HN 0.537 nan 8.290 nan 0.000 0.533 43 Q N -0.200 119.626 119.800 0.045 0.000 2.385 43 Q HA 0.679 5.018 4.340 -0.001 0.000 0.262 43 Q C 0.995 177.031 176.000 0.060 0.000 1.050 43 Q CA -0.085 55.749 55.803 0.051 0.000 0.903 43 Q CB 0.431 29.201 28.738 0.054 0.000 1.325 43 Q HN 0.436 nan 8.270 nan 0.000 0.485 44 G N -0.249 108.592 108.800 0.069 0.000 2.553 44 G HA2 0.496 4.456 3.960 -0.001 0.000 0.278 44 G HA3 0.496 4.456 3.960 -0.001 0.000 0.278 44 G C -0.507 174.459 174.900 0.111 0.000 1.349 44 G CA -0.567 44.582 45.100 0.081 0.000 1.037 44 G HN 0.311 nan 8.290 nan 0.000 0.508 45 L N -0.565 120.737 121.223 0.133 0.000 2.343 45 L HA 0.585 4.925 4.340 -0.001 0.000 0.275 45 L C 0.028 177.023 176.870 0.208 0.000 1.056 45 L CA -0.434 54.519 54.840 0.189 0.000 0.804 45 L CB 1.751 43.936 42.059 0.210 0.000 1.203 45 L HN 0.631 nan 8.230 nan 0.000 0.440 46 E N 1.302 121.646 120.200 0.240 0.000 2.290 46 E HA 0.178 4.527 4.350 -0.001 0.000 0.274 46 E C -1.814 174.960 176.600 0.289 0.000 0.889 46 E CA -0.725 55.843 56.400 0.280 0.000 0.760 46 E CB 1.414 31.299 29.700 0.309 0.000 1.206 46 E HN 0.448 nan 8.360 nan 0.000 0.419 47 W N 7.044 128.425 121.300 0.135 0.000 2.304 47 W HA 0.306 4.965 4.660 -0.001 0.000 0.313 47 W C -0.189 176.357 176.519 0.046 0.000 1.323 47 W CA -0.190 57.206 57.345 0.085 0.000 1.223 47 W CB 0.522 30.024 29.460 0.070 0.000 1.237 47 W HN 0.686 nan 8.180 nan 0.000 0.535 48 I N 4.622 124.733 120.570 -0.765 0.000 2.556 48 I HA 0.335 4.505 4.170 -0.001 0.000 0.251 48 I C 1.427 176.855 176.117 -1.148 0.000 1.105 48 I CA 0.925 61.669 61.300 -0.927 0.000 1.436 48 I CB -0.455 37.099 38.000 -0.744 0.000 1.139 48 I HN 0.577 nan 8.210 nan 0.000 0.438 49 G N 0.750 108.598 108.800 -1.586 0.000 2.315 49 G HA2 0.262 4.221 3.960 -0.001 0.000 0.294 49 G HA3 0.262 4.221 3.960 -0.001 0.000 0.294 49 G C -2.104 172.593 174.900 -0.339 0.000 1.300 49 G CA -0.508 43.832 45.100 -1.267 0.000 0.843 49 G HN 0.260 nan 8.290 nan 0.000 0.527 50 N N -1.245 117.507 118.700 0.088 0.000 2.853 50 N HA 0.830 5.569 4.740 -0.001 0.000 0.258 50 N C -0.680 175.069 175.510 0.398 0.000 1.444 50 N CA -0.258 53.018 53.050 0.376 0.000 0.837 50 N CB 2.097 40.925 38.487 0.568 0.000 1.489 50 N HN 1.142 nan 8.380 nan 0.000 0.529 51 I N -1.981 118.884 120.570 0.492 0.000 4.031 51 I HA 0.603 4.772 4.170 -0.001 0.000 0.263 51 I C -2.406 173.727 176.117 0.026 0.000 1.059 51 I CA -1.475 60.005 61.300 0.300 0.000 1.413 51 I CB 2.061 40.156 38.000 0.158 0.000 1.218 51 I HN 0.433 nan 8.210 nan 0.000 0.398 52 P HA 0.274 nan 4.420 nan 0.000 0.332 52 P C 0.853 177.950 177.300 -0.338 0.000 1.067 52 P CA 0.748 63.550 63.100 -0.497 0.000 1.316 52 P CB 0.707 31.764 31.700 -1.073 0.000 1.222 53 G N 0.855 109.444 108.800 -0.352 0.000 2.442 53 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 53 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 53 G C 1.405 176.204 174.900 -0.169 0.000 1.141 53 G CA 1.814 46.771 45.100 -0.238 0.000 0.763 53 G HN 0.424 nan 8.290 nan 0.000 0.554 54 S N -2.844 112.748 115.700 -0.181 0.000 2.604 54 S HA 0.346 4.816 4.470 -0.001 0.000 0.235 54 S C 1.142 175.710 174.600 -0.054 0.000 1.043 54 S CA 1.007 59.153 58.200 -0.091 0.000 0.997 54 S CB 0.519 63.688 63.200 -0.051 0.000 0.956 54 S HN 0.418 nan 8.310 nan 0.000 0.535 55 S N -0.144 115.506 115.700 -0.084 0.000 3.361 55 S HA -0.213 4.256 4.470 -0.001 0.000 0.288 55 S C -0.107 174.498 174.600 0.010 0.000 1.269 55 S CA 0.589 58.770 58.200 -0.032 0.000 0.976 55 S CB -2.425 60.770 63.200 -0.008 0.000 1.162 55 S HN 0.851 nan 8.310 nan 0.000 0.643 56 Y N 2.972 123.198 120.300 -0.123 0.000 2.610 56 Y HA 0.335 4.884 4.550 -0.001 0.000 0.332 56 Y C 0.919 176.814 175.900 -0.008 0.000 1.201 56 Y CA 1.196 59.256 58.100 -0.066 0.000 1.465 56 Y CB 0.566 38.989 38.460 -0.062 0.000 1.283 56 Y HN 0.350 nan 8.280 nan 0.000 0.563 57 T N 1.985 116.578 114.554 0.066 0.000 2.924 57 T HA 0.532 4.882 4.350 -0.001 0.000 0.291 57 T C -1.482 173.191 174.700 -0.045 0.000 1.045 57 T CA -0.947 61.193 62.100 0.067 0.000 1.015 57 T CB 1.657 70.448 68.868 -0.127 0.000 1.103 57 T HN 0.710 nan 8.240 nan 0.000 0.496 58 H N -0.492 118.649 119.070 0.117 0.000 2.759 58 H HA 0.541 5.096 4.556 -0.001 0.000 0.354 58 H C -1.550 173.742 175.328 -0.061 0.000 1.074 58 H CA -0.496 55.669 56.048 0.194 0.000 1.226 58 H CB 1.534 31.487 29.762 0.319 0.000 1.648 58 H HN 0.616 nan 8.280 nan 0.000 0.529 59 Y N 1.056 121.530 120.300 0.289 0.000 2.446 59 Y HA 0.182 4.732 4.550 -0.001 0.000 0.345 59 Y C 0.263 176.262 175.900 0.164 0.000 0.984 59 Y CA -1.028 57.128 58.100 0.093 0.000 1.058 59 Y CB 1.472 39.978 38.460 0.076 0.000 1.220 59 Y HN 0.592 nan 8.280 nan 0.000 0.455 60 N N 2.204 121.025 118.700 0.202 0.000 2.497 60 N HA -0.012 4.728 4.740 -0.001 0.000 0.268 60 N C 0.516 176.225 175.510 0.331 0.000 1.171 60 N CA 0.384 53.655 53.050 0.369 0.000 0.948 60 N CB 0.903 39.633 38.487 0.406 0.000 1.069 60 N HN 0.823 nan 8.380 nan 0.000 0.460 61 E N 2.192 122.549 120.200 0.262 0.000 2.219 61 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 61 E C 0.889 177.544 176.600 0.093 0.000 0.998 61 E CA 1.047 57.544 56.400 0.161 0.000 0.818 61 E CB 0.215 29.990 29.700 0.126 0.000 0.741 61 E HN 0.521 nan 8.360 nan 0.000 0.477 62 K N -0.207 120.244 120.400 0.085 0.000 2.362 62 K HA -0.076 4.243 4.320 -0.001 0.000 0.200 62 K C 0.886 177.280 176.600 -0.344 0.000 1.046 62 K CA 0.902 57.105 56.287 -0.140 0.000 0.952 62 K CB -0.015 32.358 32.500 -0.212 0.000 0.753 62 K HN 0.216 nan 8.250 nan 0.000 0.466 63 F N 0.601 120.580 119.950 0.049 0.000 2.688 63 F HA 0.165 4.692 4.527 -0.001 0.000 0.310 63 F C 1.716 177.495 175.800 -0.035 0.000 1.098 63 F CA -0.552 57.463 58.000 0.024 0.000 1.228 63 F CB 0.283 39.309 39.000 0.043 0.000 1.042 63 F HN -0.058 nan 8.300 nan 0.000 0.557 64 K N 0.304 120.748 120.400 0.072 0.000 2.113 64 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 64 K C 0.885 177.392 176.600 -0.155 0.000 1.047 64 K CA 2.069 58.294 56.287 -0.105 0.000 0.928 64 K CB -0.272 32.190 32.500 -0.063 0.000 0.716 64 K HN 0.133 nan 8.250 nan 0.000 0.446 65 N N 0.307 118.960 118.700 -0.077 0.000 2.336 65 N HA -0.020 4.720 4.740 -0.001 0.000 0.189 65 N C 1.022 176.501 175.510 -0.051 0.000 1.113 65 N CA 0.637 53.642 53.050 -0.076 0.000 0.858 65 N CB 0.776 39.230 38.487 -0.055 0.000 0.970 65 N HN 0.300 nan 8.380 nan 0.000 0.471 66 K N 0.473 120.866 120.400 -0.011 0.000 2.367 66 K HA 0.327 4.646 4.320 -0.001 0.000 0.198 66 K C 0.036 176.640 176.600 0.007 0.000 1.132 66 K CA 0.229 56.534 56.287 0.029 0.000 0.941 66 K CB 0.536 33.112 32.500 0.127 0.000 1.052 66 K HN -0.022 nan 8.250 nan 0.000 0.507 67 A N 0.018 122.847 122.820 0.015 0.000 2.340 67 A HA 0.713 5.033 4.320 -0.001 0.000 0.331 67 A C -1.071 176.492 177.584 -0.036 0.000 1.140 67 A CA -0.512 51.513 52.037 -0.021 0.000 0.801 67 A CB 1.410 20.423 19.000 0.021 0.000 1.234 67 A HN 0.144 nan 8.150 nan 0.000 0.469 68 T N 2.546 117.095 114.554 -0.008 0.000 3.031 68 T HA 0.485 4.834 4.350 -0.001 0.000 0.305 68 T C -0.713 174.037 174.700 0.083 0.000 0.985 68 T CA -0.216 61.927 62.100 0.072 0.000 1.008 68 T CB 0.540 69.395 68.868 -0.022 0.000 1.005 68 T HN 0.491 nan 8.240 nan 0.000 0.444 69 L N 3.708 125.059 121.223 0.214 0.000 2.309 69 L HA 0.813 5.153 4.340 -0.001 0.000 0.282 69 L C 0.705 177.655 176.870 0.133 0.000 1.036 69 L CA -0.765 54.124 54.840 0.082 0.000 0.806 69 L CB 1.469 43.548 42.059 0.034 0.000 1.220 69 L HN 0.772 nan 8.230 nan 0.000 0.429 70 T N -0.425 114.231 114.554 0.171 0.000 2.812 70 T HA 0.806 5.155 4.350 -0.001 0.000 0.294 70 T C -0.589 174.286 174.700 0.293 0.000 1.159 70 T CA -0.770 61.444 62.100 0.190 0.000 1.008 70 T CB 2.094 71.051 68.868 0.149 0.000 1.289 70 T HN 0.527 nan 8.240 nan 0.000 0.514 71 V N -1.885 118.192 119.914 0.272 0.000 3.087 71 V HA 0.824 4.944 4.120 -0.001 0.000 0.306 71 V C -1.920 174.367 176.094 0.322 0.000 1.187 71 V CA -0.903 61.602 62.300 0.342 0.000 0.999 71 V CB 2.100 34.073 31.823 0.250 0.000 1.049 71 V HN 1.055 nan 8.190 nan 0.000 0.431 72 D N 2.284 122.901 120.400 0.362 0.000 2.464 72 D HA 0.342 4.982 4.640 -0.001 0.000 0.243 72 D C 1.266 177.713 176.300 0.245 0.000 1.104 72 D CA 0.425 54.584 54.000 0.266 0.000 0.883 72 D CB 1.739 42.712 40.800 0.290 0.000 1.050 72 D HN 0.961 nan 8.370 nan 0.000 0.524 73 T N -0.337 114.354 114.554 0.229 0.000 3.051 73 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 73 T C 1.557 176.334 174.700 0.127 0.000 1.127 73 T CA 0.730 62.973 62.100 0.238 0.000 1.107 73 T CB 0.027 68.977 68.868 0.136 0.000 0.898 73 T HN 0.118 nan 8.240 nan 0.000 0.517 74 S N 1.633 117.383 115.700 0.083 0.000 2.461 74 S HA 0.033 4.503 4.470 -0.001 0.000 0.228 74 S C 2.067 176.672 174.600 0.008 0.000 1.005 74 S CA 0.868 59.092 58.200 0.039 0.000 0.942 74 S CB -0.125 63.096 63.200 0.036 0.000 0.776 74 S HN 0.854 nan 8.310 nan 0.000 0.514 75 S N -0.318 115.379 115.700 -0.004 0.000 2.666 75 S HA 0.297 4.766 4.470 -0.001 0.000 0.239 75 S C 0.340 174.817 174.600 -0.205 0.000 1.031 75 S CA -0.126 58.033 58.200 -0.068 0.000 1.015 75 S CB 0.144 63.329 63.200 -0.026 0.000 0.981 75 S HN 0.089 nan 8.310 nan 0.000 0.547 76 S N 1.249 116.794 115.700 -0.258 0.000 3.697 76 S HA -0.110 4.359 4.470 -0.001 0.000 0.388 76 S C -0.220 173.649 174.600 -1.218 0.000 0.941 76 S CA 0.896 58.579 58.200 -0.862 0.000 1.247 76 S CB -2.112 60.665 63.200 -0.705 0.000 0.904 76 S HN 0.794 nan 8.310 nan 0.000 0.518 77 T N 1.306 115.447 114.554 -0.688 0.000 2.881 77 T HA 0.728 5.077 4.350 -0.001 0.000 0.290 77 T C 0.030 174.615 174.700 -0.191 0.000 1.000 77 T CA -0.006 61.786 62.100 -0.513 0.000 0.978 77 T CB 1.941 70.530 68.868 -0.464 0.000 0.997 77 T HN 0.627 nan 8.240 nan 0.000 0.443 78 A N 2.689 125.474 122.820 -0.059 0.000 2.312 78 A HA 0.847 5.167 4.320 -0.001 0.000 0.328 78 A C -1.494 176.135 177.584 0.075 0.000 1.158 78 A CA -0.553 51.635 52.037 0.252 0.000 0.821 78 A CB 0.525 19.785 19.000 0.434 0.000 1.170 78 A HN 0.793 nan 8.150 nan 0.000 0.490 79 Y N -0.065 120.458 120.300 0.372 0.000 2.512 79 Y HA 0.653 5.203 4.550 -0.001 0.000 0.348 79 Y C -0.064 175.742 175.900 -0.156 0.000 0.990 79 Y CA -0.646 57.552 58.100 0.163 0.000 1.033 79 Y CB 2.475 40.969 38.460 0.058 0.000 1.259 79 Y HN 0.711 nan 8.280 nan 0.000 0.461 80 M N 3.350 122.724 119.600 -0.377 0.000 2.165 80 M HA 0.381 4.861 4.480 -0.001 0.000 0.283 80 M C -1.612 174.437 176.300 -0.419 0.000 0.978 80 M CA -0.354 54.510 55.300 -0.727 0.000 0.948 80 M CB 1.543 33.118 32.600 -1.708 0.000 1.599 80 M HN 0.824 nan 8.290 nan 0.000 0.450 81 Q N 4.227 123.874 119.800 -0.256 0.000 2.205 81 Q HA 0.857 5.197 4.340 -0.001 0.000 0.249 81 Q C -1.853 174.029 176.000 -0.197 0.000 0.948 81 Q CA -0.662 55.027 55.803 -0.190 0.000 0.895 81 Q CB 1.549 30.212 28.738 -0.126 0.000 1.249 81 Q HN 0.875 nan 8.270 nan 0.000 0.458 82 L N 1.167 122.393 121.223 0.006 0.000 2.643 82 L HA 0.395 4.735 4.340 -0.001 0.000 0.256 82 L C -0.804 176.087 176.870 0.036 0.000 0.931 82 L CA -0.696 54.159 54.840 0.025 0.000 0.895 82 L CB 2.377 44.450 42.059 0.023 0.000 1.430 82 L HN 0.896 nan 8.230 nan 0.000 0.419 83 T N -3.325 111.260 114.554 0.051 0.000 2.831 83 T HA 0.316 4.665 4.350 -0.001 0.000 0.287 83 T C 0.969 175.712 174.700 0.071 0.000 1.070 83 T CA 0.066 62.197 62.100 0.052 0.000 1.010 83 T CB 1.641 70.534 68.868 0.041 0.000 1.264 83 T HN 0.650 nan 8.240 nan 0.000 0.532 84 S N -0.057 115.685 115.700 0.069 0.000 2.419 84 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 84 S C 1.184 175.838 174.600 0.090 0.000 1.019 84 S CA 1.420 59.670 58.200 0.083 0.000 0.982 84 S CB -0.927 62.318 63.200 0.074 0.000 0.789 84 S HN 0.711 nan 8.310 nan 0.000 0.490 85 D N 2.044 122.492 120.400 0.080 0.000 2.263 85 D HA -0.054 4.586 4.640 -0.001 0.000 0.208 85 D C 1.058 177.434 176.300 0.127 0.000 0.971 85 D CA 1.007 55.058 54.000 0.085 0.000 0.867 85 D CB -0.361 40.476 40.800 0.062 0.000 0.929 85 D HN 0.531 nan 8.370 nan 0.000 0.492 86 D N 0.014 120.503 120.400 0.149 0.000 2.349 86 D HA 0.011 4.651 4.640 -0.001 0.000 0.215 86 D C 0.145 176.605 176.300 0.267 0.000 1.016 86 D CA 0.203 54.343 54.000 0.235 0.000 0.870 86 D CB 0.139 41.052 40.800 0.188 0.000 0.917 86 D HN -0.069 nan 8.370 nan 0.000 0.524 87 S N 0.716 116.522 115.700 0.176 0.000 2.498 87 S HA 0.466 4.935 4.470 -0.001 0.000 0.281 87 S C 0.313 174.981 174.600 0.113 0.000 1.265 87 S CA -0.261 58.034 58.200 0.157 0.000 1.071 87 S CB 1.015 64.288 63.200 0.123 0.000 0.894 87 S HN 0.365 nan 8.310 nan 0.000 0.491 88 A N 3.137 126.012 122.820 0.091 0.000 2.490 88 A HA 0.568 4.887 4.320 -0.001 0.000 0.292 88 A C -1.314 176.171 177.584 -0.165 0.000 1.047 88 A CA -0.702 51.274 52.037 -0.102 0.000 0.632 88 A CB 0.469 19.291 19.000 -0.296 0.000 1.323 88 A HN 0.513 nan 8.150 nan 0.000 0.448 89 V N 0.839 120.587 119.914 -0.277 0.000 2.465 89 V HA 0.488 4.607 4.120 -0.001 0.000 0.279 89 V C -1.252 174.554 176.094 -0.481 0.000 1.045 89 V CA 0.103 62.225 62.300 -0.298 0.000 0.938 89 V CB 0.794 32.382 31.823 -0.392 0.000 0.986 89 V HN 0.642 nan 8.190 nan 0.000 0.467 90 Y N 4.496 124.715 120.300 -0.135 0.000 2.328 90 Y HA 0.559 5.109 4.550 -0.001 0.000 0.333 90 Y C -0.393 175.540 175.900 0.056 0.000 0.958 90 Y CA -0.703 57.419 58.100 0.036 0.000 1.167 90 Y CB 1.121 39.680 38.460 0.166 0.000 1.151 90 Y HN 0.516 nan 8.280 nan 0.000 0.470 91 Y N 2.104 122.608 120.300 0.339 0.000 2.361 91 Y HA 0.518 5.068 4.550 -0.001 0.000 0.332 91 Y C 0.502 176.416 175.900 0.023 0.000 1.101 91 Y CA -1.381 56.869 58.100 0.251 0.000 1.137 91 Y CB 1.078 39.789 38.460 0.418 0.000 1.207 91 Y HN 0.690 nan 8.280 nan 0.000 0.463 92 c N 0.693 119.227 118.600 -0.110 0.000 2.397 92 c HA 1.021 5.590 4.570 -0.001 0.000 0.343 92 c C -0.181 173.693 174.090 -0.361 0.000 1.188 92 c CA -0.938 54.961 56.329 -0.716 0.000 1.992 92 c CB 0.410 42.149 42.510 -1.285 0.000 2.358 92 c HN 1.035 nan 8.230 nan 0.000 0.518 93 A N 2.730 125.277 122.820 -0.456 0.000 2.488 93 A HA 0.742 5.061 4.320 -0.001 0.000 0.295 93 A C -0.633 176.776 177.584 -0.291 0.000 1.045 93 A CA -0.615 51.129 52.037 -0.487 0.000 0.703 93 A CB 0.823 19.135 19.000 -1.147 0.000 1.271 93 A HN 1.120 nan 8.150 nan 0.000 0.400 94 N N 0.834 119.442 118.700 -0.154 0.000 2.604 94 N HA 0.726 5.466 4.740 -0.001 0.000 0.297 94 N C -0.543 174.948 175.510 -0.032 0.000 1.266 94 N CA -0.804 52.230 53.050 -0.026 0.000 0.961 94 N CB 1.591 40.095 38.487 0.029 0.000 1.166 94 N HN 0.533 nan 8.380 nan 0.000 0.601 95 K N 0.880 121.304 120.400 0.040 0.000 2.637 95 K HA 0.254 4.573 4.320 -0.001 0.000 0.248 95 K C -1.740 174.879 176.600 0.032 0.000 0.971 95 K CA -0.575 55.731 56.287 0.031 0.000 0.858 95 K CB 0.978 33.483 32.500 0.007 0.000 1.170 95 K HN 0.438 nan 8.250 nan 0.000 0.443 96 L N 5.169 126.355 121.223 -0.061 0.000 2.283 96 L HA 0.405 4.744 4.340 -0.001 0.000 0.281 96 L C 1.075 177.942 176.870 -0.005 0.000 1.033 96 L CA 0.605 55.271 54.840 -0.289 0.000 0.848 96 L CB -0.119 41.677 42.059 -0.438 0.000 1.226 96 L HN 1.130 nan 8.230 nan 0.000 0.429 97 G N 3.632 112.449 108.800 0.028 0.000 2.561 97 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.289 97 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.289 97 G C 0.347 175.068 174.900 -0.298 0.000 1.169 97 G CA 0.609 45.658 45.100 -0.084 0.000 0.980 97 G HN 0.632 nan 8.290 nan 0.000 0.550 98 W N 0.927 121.977 121.300 -0.416 0.000 3.003 98 W HA 0.529 5.188 4.660 -0.001 0.000 0.257 98 W C 1.080 177.204 176.519 -0.659 0.000 1.308 98 W CA -0.239 56.744 57.345 -0.603 0.000 1.529 98 W CB 0.034 28.994 29.460 -0.833 0.000 1.115 98 W HN 0.256 nan 8.180 nan 0.000 0.659 102 Y N -0.295 119.955 120.300 -0.085 0.000 2.446 102 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 102 Y C -0.454 175.432 175.900 -0.023 0.000 0.984 102 Y CA -0.105 58.017 58.100 0.037 0.000 1.058 102 Y CB 2.037 40.475 38.460 -0.038 0.000 1.220 102 Y HN 0.326 nan 8.280 nan 0.000 0.455 103 W N 0.871 122.208 121.300 0.062 0.000 2.689 103 W HA 0.692 5.351 4.660 -0.001 0.000 0.340 103 W C 0.342 176.890 176.519 0.048 0.000 1.060 103 W CA -1.134 56.216 57.345 0.008 0.000 1.218 103 W CB 1.198 30.597 29.460 -0.102 0.000 1.410 103 W HN 0.666 nan 8.180 nan 0.000 0.528 104 G N 0.470 109.453 108.800 0.306 0.000 2.588 104 G HA2 0.319 4.278 3.960 -0.001 0.000 0.281 104 G HA3 0.319 4.278 3.960 -0.001 0.000 0.281 104 G C 0.300 175.397 174.900 0.329 0.000 1.236 104 G CA -0.521 44.718 45.100 0.231 0.000 0.969 104 G HN 0.609 nan 8.290 nan 0.000 0.504 105 Q N -1.094 118.852 119.800 0.242 0.000 2.451 105 Q HA 0.395 4.735 4.340 -0.001 0.000 0.206 105 Q C 1.010 177.184 176.000 0.289 0.000 0.947 105 Q CA 0.381 56.333 55.803 0.248 0.000 0.937 105 Q CB 0.118 28.935 28.738 0.131 0.000 1.025 105 Q HN 1.421 nan 8.270 nan 0.000 0.511 106 G N -0.113 108.835 108.800 0.247 0.000 2.879 106 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 106 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 106 G C -0.671 174.213 174.900 -0.028 0.000 1.115 106 G CA -0.372 44.696 45.100 -0.053 0.000 0.770 106 G HN 0.124 nan 8.290 nan 0.000 0.601 107 T N 2.557 117.126 114.554 0.026 0.000 2.758 107 T HA 0.482 4.832 4.350 -0.001 0.000 0.285 107 T C 0.342 175.080 174.700 0.063 0.000 0.981 107 T CA -0.379 61.764 62.100 0.071 0.000 0.965 107 T CB 1.475 70.428 68.868 0.142 0.000 0.927 107 T HN 1.026 nan 8.240 nan 0.000 0.448 108 L N 6.345 127.577 121.223 0.014 0.000 2.295 108 L HA 0.441 4.781 4.340 -0.001 0.000 0.288 108 L C -0.586 176.315 176.870 0.052 0.000 1.079 108 L CA -0.084 54.761 54.840 0.009 0.000 0.830 108 L CB 0.105 42.142 42.059 -0.038 0.000 1.200 108 L HN 0.387 nan 8.230 nan 0.000 0.438 109 V N 4.661 124.656 119.914 0.135 0.000 2.407 109 V HA 0.425 4.544 4.120 -0.001 0.000 0.278 109 V C 0.383 176.536 176.094 0.098 0.000 1.037 109 V CA -0.362 62.014 62.300 0.126 0.000 0.900 109 V CB 1.393 33.334 31.823 0.195 0.000 0.983 109 V HN 0.827 nan 8.190 nan 0.000 0.459 110 T N 4.644 119.229 114.554 0.051 0.000 2.772 110 T HA 0.399 4.749 4.350 -0.001 0.000 0.288 110 T C -0.264 174.492 174.700 0.092 0.000 0.994 110 T CA -0.307 61.827 62.100 0.056 0.000 0.951 110 T CB 1.348 70.195 68.868 -0.033 0.000 0.933 110 T HN 0.324 nan 8.240 nan 0.000 0.447 111 V N 3.869 123.854 119.914 0.119 0.000 2.353 111 V HA 0.635 4.755 4.120 -0.001 0.000 0.264 111 V C 0.246 176.428 176.094 0.148 0.000 1.049 111 V CA -0.141 62.228 62.300 0.114 0.000 0.896 111 V CB 0.731 32.614 31.823 0.100 0.000 1.025 111 V HN 0.910 nan 8.190 nan 0.000 0.475 112 S N 3.497 119.295 115.700 0.164 0.000 2.537 112 S HA 0.670 5.139 4.470 -0.001 0.000 0.271 112 S C 0.562 175.249 174.600 0.145 0.000 1.148 112 S CA 0.214 58.531 58.200 0.195 0.000 0.868 112 S CB 2.068 65.507 63.200 0.399 0.000 1.115 112 S HN 0.804 nan 8.310 nan 0.000 0.461 113 A N 2.374 125.247 122.820 0.088 0.000 2.132 113 A HA 0.648 4.967 4.320 -0.001 0.000 0.213 113 A C 1.151 178.764 177.584 0.047 0.000 1.154 113 A CA 0.782 52.852 52.037 0.056 0.000 0.753 113 A CB -0.709 18.306 19.000 0.025 0.000 0.826 113 A HN 1.343 nan 8.150 nan 0.000 0.469 114 A N 1.130 123.966 122.820 0.027 0.000 2.462 114 A HA 0.440 4.760 4.320 -0.001 0.000 0.243 114 A C 0.560 178.208 177.584 0.106 0.000 1.076 114 A CA -0.165 51.848 52.037 -0.041 0.000 0.773 114 A CB -0.007 18.773 19.000 -0.366 0.000 1.010 114 A HN 0.618 nan 8.150 nan 0.000 0.493 115 K N 1.186 121.633 120.400 0.078 0.000 2.107 115 K HA 0.403 4.722 4.320 -0.001 0.000 0.251 115 K C 0.255 176.997 176.600 0.236 0.000 1.012 115 K CA -0.164 56.204 56.287 0.135 0.000 0.920 115 K CB 0.429 32.978 32.500 0.081 0.000 1.033 115 K HN 0.489 nan 8.250 nan 0.000 0.478 116 T N 0.550 115.249 114.554 0.242 0.000 2.926 116 T HA 0.084 4.433 4.350 -0.001 0.000 0.307 116 T C -0.685 174.183 174.700 0.280 0.000 1.059 116 T CA 0.009 62.298 62.100 0.314 0.000 1.122 116 T CB 0.185 69.171 68.868 0.196 0.000 0.972 116 T HN 0.597 nan 8.240 nan 0.000 0.545 117 T N 3.882 118.653 114.554 0.361 0.000 2.840 117 T HA 0.655 5.004 4.350 -0.001 0.000 0.287 117 T C -0.169 174.702 174.700 0.286 0.000 0.991 117 T CA -0.528 61.727 62.100 0.258 0.000 0.964 117 T CB 1.246 70.240 68.868 0.210 0.000 0.954 117 T HN 0.919 nan 8.240 nan 0.000 0.438 118 A N 5.355 128.303 122.820 0.212 0.000 2.351 118 A HA 0.714 5.034 4.320 -0.001 0.000 0.257 118 A C -2.165 175.457 177.584 0.063 0.000 1.087 118 A CA -1.370 50.775 52.037 0.181 0.000 0.798 118 A CB -0.104 18.982 19.000 0.143 0.000 1.033 118 A HN 0.542 nan 8.150 nan 0.000 0.488 119 P HA 0.235 nan 4.420 nan 0.000 0.277 119 P C -0.629 176.608 177.300 -0.104 0.000 1.240 119 P CA -0.213 62.855 63.100 -0.053 0.000 0.798 119 P CB 1.109 32.680 31.700 -0.215 0.000 0.979 120 S N 0.662 116.269 115.700 -0.154 0.000 2.442 120 S HA 0.361 4.830 4.470 -0.001 0.000 0.297 120 S C -0.065 174.176 174.600 -0.597 0.000 1.131 120 S CA -0.584 57.397 58.200 -0.366 0.000 1.092 120 S CB 0.664 63.657 63.200 -0.345 0.000 0.998 120 S HN 0.198 nan 8.310 nan 0.000 0.478 121 V N 4.900 124.457 119.914 -0.594 0.000 2.384 121 V HA 0.436 4.556 4.120 -0.001 0.000 0.287 121 V C -1.345 174.471 176.094 -0.463 0.000 1.020 121 V CA -0.633 61.398 62.300 -0.447 0.000 0.850 121 V CB 0.436 32.116 31.823 -0.239 0.000 0.987 121 V HN 0.770 nan 8.190 nan 0.000 0.436 122 Y N 6.097 126.406 120.300 0.015 0.000 2.393 122 Y HA 0.568 5.118 4.550 -0.001 0.000 0.341 122 Y C -2.199 173.726 175.900 0.042 0.000 0.988 122 Y CA -3.332 54.785 58.100 0.029 0.000 1.078 122 Y CB 1.879 40.360 38.460 0.036 0.000 1.203 122 Y HN 0.416 nan 8.280 nan 0.000 0.453 123 P HA 0.255 nan 4.420 nan 0.000 0.279 123 P C -0.971 176.426 177.300 0.161 0.000 1.239 123 P CA -0.152 63.052 63.100 0.173 0.000 0.789 123 P CB 1.499 33.294 31.700 0.158 0.000 0.933 124 L N 2.244 123.555 121.223 0.145 0.000 2.366 124 L HA 0.564 4.903 4.340 -0.001 0.000 0.266 124 L C 0.495 177.382 176.870 0.029 0.000 1.010 124 L CA -0.779 54.117 54.840 0.093 0.000 0.879 124 L CB 1.350 43.469 42.059 0.101 0.000 1.228 124 L HN 0.369 nan 8.230 nan 0.000 0.439 125 A N 4.247 127.089 122.820 0.036 0.000 2.295 125 A HA 0.871 5.191 4.320 -0.001 0.000 0.318 125 A C -2.282 175.312 177.584 0.016 0.000 1.134 125 A CA -1.313 50.728 52.037 0.005 0.000 0.827 125 A CB 0.252 19.342 19.000 0.151 0.000 1.136 125 A HN 0.448 nan 8.150 nan 0.000 0.493 126 P HA 0.248 nan 4.420 nan 0.000 0.270 126 P C -0.391 176.953 177.300 0.074 0.000 1.227 126 P CA -0.364 62.759 63.100 0.038 0.000 0.788 126 P CB 0.228 31.973 31.700 0.075 0.000 0.926 127 V N 1.123 121.069 119.914 0.052 0.000 2.963 127 V HA -0.031 4.089 4.120 -0.001 0.000 0.306 127 V C 1.050 177.182 176.094 0.063 0.000 1.077 127 V CA -0.399 61.930 62.300 0.049 0.000 1.124 127 V CB -0.010 31.832 31.823 0.032 0.000 0.987 127 V HN 0.786 nan 8.190 nan 0.000 0.487 137 S N -0.335 115.376 115.700 0.018 0.000 2.740 137 S HA 0.921 5.391 4.470 -0.001 0.000 0.300 137 S C -0.948 173.664 174.600 0.020 0.000 1.147 137 S CA -0.478 57.732 58.200 0.017 0.000 0.871 137 S CB 1.256 64.454 63.200 -0.003 0.000 1.173 137 S HN 1.972 nan 8.310 nan 0.000 0.510 138 V N 0.069 119.988 119.914 0.010 0.000 2.962 138 V HA 0.772 4.891 4.120 -0.001 0.000 0.313 138 V C -1.181 174.855 176.094 -0.096 0.000 1.099 138 V CA -0.182 62.114 62.300 -0.007 0.000 0.971 138 V CB 2.223 34.090 31.823 0.072 0.000 1.028 138 V HN 1.095 nan 8.190 nan 0.000 0.430 139 T N 6.935 121.418 114.554 -0.117 0.000 2.792 139 T HA 0.656 5.005 4.350 -0.001 0.000 0.280 139 T C -0.597 173.958 174.700 -0.242 0.000 0.990 139 T CA -0.198 61.805 62.100 -0.160 0.000 0.960 139 T CB 0.891 69.717 68.868 -0.070 0.000 0.939 139 T HN 0.554 nan 8.240 nan 0.000 0.439 140 L N 1.831 122.841 121.223 -0.354 0.000 2.303 140 L HA 0.966 5.305 4.340 -0.001 0.000 0.266 140 L C 0.626 177.374 176.870 -0.203 0.000 1.011 140 L CA -1.038 53.573 54.840 -0.381 0.000 0.818 140 L CB 2.062 43.733 42.059 -0.645 0.000 1.326 140 L HN 0.762 nan 8.230 nan 0.000 0.435 141 G N -0.887 107.924 108.800 0.019 0.000 2.708 141 G HA2 0.564 4.523 3.960 -0.001 0.000 0.289 141 G HA3 0.564 4.523 3.960 -0.001 0.000 0.289 141 G C -2.240 172.920 174.900 0.432 0.000 1.416 141 G CA -0.396 44.860 45.100 0.259 0.000 0.829 141 G HN 0.644 nan 8.290 nan 0.000 0.480 142 c N 0.344 119.183 118.600 0.398 0.000 2.551 142 c HA 0.727 5.296 4.570 -0.001 0.000 0.332 142 c C -1.240 172.945 174.090 0.158 0.000 1.139 142 c CA -0.713 55.740 56.329 0.208 0.000 1.328 142 c CB 0.416 42.907 42.510 -0.031 0.000 1.903 142 c HN 0.845 nan 8.230 nan 0.000 0.459 143 L N 6.744 128.051 121.223 0.140 0.000 2.305 143 L HA 0.745 5.085 4.340 -0.001 0.000 0.284 143 L C -0.710 176.195 176.870 0.059 0.000 1.013 143 L CA 0.032 54.960 54.840 0.145 0.000 0.819 143 L CB 1.667 43.862 42.059 0.227 0.000 1.227 143 L HN 0.516 nan 8.230 nan 0.000 0.417 144 V N 5.760 125.711 119.914 0.062 0.000 2.257 144 V HA 0.384 4.504 4.120 -0.001 0.000 0.269 144 V C 0.092 176.275 176.094 0.149 0.000 1.040 144 V CA -0.656 61.654 62.300 0.017 0.000 0.813 144 V CB 0.600 32.407 31.823 -0.026 0.000 1.065 144 V HN 0.744 nan 8.190 nan 0.000 0.457 145 K N 3.035 123.488 120.400 0.088 0.000 2.156 145 K HA 0.604 4.923 4.320 -0.001 0.000 0.271 145 K C 0.838 177.519 176.600 0.134 0.000 0.995 145 K CA 0.253 56.621 56.287 0.135 0.000 0.890 145 K CB 1.343 33.941 32.500 0.164 0.000 1.073 145 K HN 0.856 nan 8.250 nan 0.000 0.454 146 G N 3.812 112.675 108.800 0.104 0.000 2.359 146 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.298 146 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.298 146 G C -0.774 174.196 174.900 0.118 0.000 1.030 146 G CA 0.958 46.096 45.100 0.063 0.000 1.149 146 G HN 0.657 nan 8.290 nan 0.000 0.512 147 Y N -1.631 118.697 120.300 0.046 0.000 2.587 147 Y HA 0.890 5.440 4.550 -0.001 0.000 0.337 147 Y C -0.484 175.562 175.900 0.244 0.000 1.065 147 Y CA -3.159 54.936 58.100 -0.008 0.000 1.126 147 Y CB 1.596 39.840 38.460 -0.360 0.000 1.279 147 Y HN 0.532 nan 8.280 nan 0.000 0.489 148 F N 3.417 123.537 119.950 0.283 0.000 2.654 148 F HA 0.631 5.158 4.527 -0.001 0.000 0.314 148 F C -3.077 172.985 175.800 0.437 0.000 1.116 148 F CA -2.011 56.194 58.000 0.342 0.000 1.017 148 F CB 2.279 41.393 39.000 0.191 0.000 1.285 148 F HN 0.462 nan 8.300 nan 0.000 0.448 149 P HA 0.297 nan 4.420 nan 0.000 0.332 149 P C -1.063 176.166 177.300 -0.118 0.000 1.298 149 P CA -0.230 62.282 63.100 -0.981 0.000 0.755 149 P CB 1.329 32.323 31.700 -1.176 0.000 1.465 150 E N 0.062 120.073 120.200 -0.315 0.000 2.371 150 E HA 0.282 4.631 4.350 -0.001 0.000 0.257 150 E C -1.812 174.743 176.600 -0.075 0.000 1.134 150 E CA -1.297 55.001 56.400 -0.169 0.000 0.919 150 E CB 0.079 29.530 29.700 -0.413 0.000 1.025 150 E HN 0.445 nan 8.360 nan 0.000 0.438 151 P HA 0.318 nan 4.420 nan 0.000 0.321 151 P C -1.108 176.193 177.300 0.003 0.000 1.277 151 P CA -0.511 62.584 63.100 -0.009 0.000 0.839 151 P CB 1.376 33.050 31.700 -0.044 0.000 1.352 152 V N -4.976 114.867 119.914 -0.119 0.000 3.102 152 V HA 0.795 4.915 4.120 -0.001 0.000 0.312 152 V C -0.578 175.433 176.094 -0.137 0.000 1.135 152 V CA -0.594 61.576 62.300 -0.217 0.000 1.022 152 V CB 1.389 32.883 31.823 -0.548 0.000 1.056 152 V HN 0.495 nan 8.190 nan 0.000 0.436 153 T N 3.312 117.789 114.554 -0.129 0.000 2.824 153 T HA 0.747 5.097 4.350 -0.001 0.000 0.282 153 T C -0.706 173.913 174.700 -0.134 0.000 0.993 153 T CA -0.224 61.815 62.100 -0.101 0.000 0.967 153 T CB 1.299 70.121 68.868 -0.075 0.000 0.960 153 T HN 0.895 nan 8.240 nan 0.000 0.441 163 S N -0.203 115.519 115.700 0.037 0.000 3.402 163 S HA -0.262 4.208 4.470 -0.001 0.000 0.329 163 S C 1.407 176.020 174.600 0.022 0.000 1.194 163 S CA 1.643 59.852 58.200 0.014 0.000 0.951 163 S CB -1.148 62.061 63.200 0.016 0.000 0.975 163 S HN 1.037 nan 8.310 nan 0.000 0.574 164 G N -0.937 107.890 108.800 0.045 0.000 2.213 164 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.236 164 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.236 164 G C 0.829 175.761 174.900 0.053 0.000 0.991 164 G CA 0.642 45.770 45.100 0.046 0.000 0.629 164 G HN 0.835 nan 8.290 nan 0.000 0.517 165 S N -0.526 115.208 115.700 0.057 0.000 2.400 165 S HA 0.090 4.560 4.470 -0.001 0.000 0.232 165 S C 1.062 175.693 174.600 0.051 0.000 1.025 165 S CA 0.853 59.081 58.200 0.048 0.000 0.993 165 S CB 0.054 63.285 63.200 0.051 0.000 0.808 165 S HN 0.514 nan 8.310 nan 0.000 0.478 166 L N 2.193 123.466 121.223 0.082 0.000 2.277 166 L HA 0.286 4.626 4.340 -0.001 0.000 0.284 166 L C 0.442 177.354 176.870 0.069 0.000 1.028 166 L CA -0.223 54.655 54.840 0.063 0.000 0.835 166 L CB 1.134 43.245 42.059 0.085 0.000 1.215 166 L HN 0.233 nan 8.230 nan 0.000 0.425 167 S N -0.268 115.442 115.700 0.017 0.000 2.628 167 S HA 0.195 4.664 4.470 -0.001 0.000 0.246 167 S C 0.600 175.172 174.600 -0.047 0.000 1.062 167 S CA -0.365 57.840 58.200 0.008 0.000 1.028 167 S CB 0.516 63.722 63.200 0.009 0.000 0.985 167 S HN 0.442 nan 8.310 nan 0.000 0.551 168 S N 1.648 117.309 115.700 -0.065 0.000 2.586 168 S HA 0.700 5.169 4.470 -0.001 0.000 0.274 168 S C 0.701 175.210 174.600 -0.152 0.000 1.281 168 S CA 0.265 58.408 58.200 -0.095 0.000 1.035 168 S CB 0.699 63.857 63.200 -0.070 0.000 0.962 168 S HN 1.235 nan 8.310 nan 0.000 0.512 172 H N 1.761 120.744 119.070 -0.144 0.000 2.970 172 H HA 0.499 5.055 4.556 -0.001 0.000 0.315 172 H C -0.677 174.330 175.328 -0.536 0.000 0.992 172 H CA -0.372 55.450 56.048 -0.377 0.000 1.363 172 H CB 2.096 31.592 29.762 -0.445 0.000 1.532 172 H HN 0.573 nan 8.280 nan 0.000 0.514 173 T N 4.947 119.318 114.554 -0.305 0.000 2.756 173 T HA 0.291 4.641 4.350 -0.001 0.000 0.290 173 T C 0.254 174.774 174.700 -0.300 0.000 0.985 173 T CA -0.519 61.464 62.100 -0.195 0.000 0.955 173 T CB -0.020 68.836 68.868 -0.020 0.000 0.930 173 T HN 0.163 nan 8.240 nan 0.000 0.451 174 F N 4.196 124.215 119.950 0.115 0.000 2.427 174 F HA 0.345 4.872 4.527 -0.001 0.000 0.352 174 F C -1.750 174.102 175.800 0.085 0.000 1.100 174 F CA -2.598 55.456 58.000 0.090 0.000 1.191 174 F CB -0.114 38.936 39.000 0.083 0.000 1.128 174 F HN 0.317 nan 8.300 nan 0.000 0.533 175 P HA 0.056 nan 4.420 nan 0.000 0.264 175 P C -0.527 176.885 177.300 0.187 0.000 1.183 175 P CA -0.061 63.132 63.100 0.155 0.000 0.763 175 P CB 0.473 32.247 31.700 0.123 0.000 0.807 176 A N 3.094 126.021 122.820 0.179 0.000 2.466 176 A HA 0.320 4.639 4.320 -0.001 0.000 0.238 176 A C -0.175 177.548 177.584 0.233 0.000 1.074 176 A CA 0.199 52.372 52.037 0.226 0.000 0.774 176 A CB 0.052 19.185 19.000 0.221 0.000 1.015 176 A HN 0.389 nan 8.150 nan 0.000 0.498 177 V N 2.593 122.641 119.914 0.222 0.000 2.577 177 V HA 0.325 4.444 4.120 -0.001 0.000 0.303 177 V C -0.563 175.557 176.094 0.043 0.000 1.042 177 V CA -0.556 61.830 62.300 0.143 0.000 0.872 177 V CB 1.517 33.386 31.823 0.076 0.000 0.998 177 V HN 0.854 nan 8.190 nan 0.000 0.423 178 L N 4.670 125.848 121.223 -0.074 0.000 2.319 178 L HA 0.586 4.926 4.340 -0.001 0.000 0.280 178 L C -0.242 176.497 176.870 -0.219 0.000 1.099 178 L CA 0.846 55.443 54.840 -0.405 0.000 0.828 178 L CB 0.877 42.634 42.059 -0.504 0.000 1.150 178 L HN 0.850 nan 8.230 nan 0.000 0.442 179 Q N 3.737 123.403 119.800 -0.223 0.000 2.268 179 Q HA 0.531 4.870 4.340 -0.001 0.000 0.266 179 Q C -0.637 175.282 176.000 -0.136 0.000 1.006 179 Q CA -0.414 55.309 55.803 -0.134 0.000 0.824 179 Q CB 1.608 30.297 28.738 -0.081 0.000 1.306 179 Q HN 0.956 nan 8.270 nan 0.000 0.424 184 L N 0.567 121.648 121.223 -0.237 0.000 2.388 184 L HA 0.500 4.840 4.340 -0.001 0.000 0.264 184 L C -0.839 175.817 176.870 -0.356 0.000 0.998 184 L CA -1.009 53.718 54.840 -0.187 0.000 0.817 184 L CB 1.814 43.823 42.059 -0.083 0.000 1.338 184 L HN -0.209 nan 8.230 nan 0.000 0.414 185 Y N 0.149 120.245 120.300 -0.341 0.000 2.335 185 Y HA 0.534 5.084 4.550 -0.001 0.000 0.323 185 Y C 0.388 175.978 175.900 -0.518 0.000 1.224 185 Y CA -0.165 57.602 58.100 -0.554 0.000 1.241 185 Y CB 1.948 39.787 38.460 -1.036 0.000 1.235 185 Y HN 0.388 nan 8.280 nan 0.000 0.492 186 T N 4.230 118.763 114.554 -0.035 0.000 2.933 186 T HA 0.633 4.983 4.350 -0.001 0.000 0.305 186 T C -1.572 173.256 174.700 0.213 0.000 1.092 186 T CA -0.720 61.449 62.100 0.115 0.000 1.008 186 T CB 1.330 70.242 68.868 0.074 0.000 1.102 186 T HN 0.602 nan 8.240 nan 0.000 0.469 187 L N 1.923 123.313 121.223 0.278 0.000 2.469 187 L HA 0.920 5.260 4.340 -0.001 0.000 0.256 187 L C -1.139 175.862 176.870 0.218 0.000 1.006 187 L CA -0.462 54.533 54.840 0.258 0.000 0.832 187 L CB 2.111 44.347 42.059 0.294 0.000 1.421 187 L HN 0.838 nan 8.230 nan 0.000 0.410 188 S N 1.088 116.949 115.700 0.269 0.000 2.671 188 S HA 0.865 5.334 4.470 -0.001 0.000 0.277 188 S C -0.996 173.882 174.600 0.463 0.000 1.165 188 S CA -0.479 57.895 58.200 0.291 0.000 0.822 188 S CB 1.691 65.016 63.200 0.208 0.000 1.150 188 S HN 0.918 nan 8.310 nan 0.000 0.479 189 S N 0.285 116.260 115.700 0.458 0.000 2.535 189 S HA 0.741 5.211 4.470 -0.001 0.000 0.272 189 S C -1.133 173.811 174.600 0.575 0.000 1.149 189 S CA -0.152 58.349 58.200 0.502 0.000 0.888 189 S CB 1.254 64.686 63.200 0.386 0.000 1.110 189 S HN 1.725 nan 8.310 nan 0.000 0.463 190 S N 2.195 118.173 115.700 0.464 0.000 2.600 190 S HA 0.892 5.362 4.470 -0.001 0.000 0.300 190 S C -0.955 173.569 174.600 -0.128 0.000 1.087 190 S CA -0.729 57.603 58.200 0.220 0.000 0.965 190 S CB 1.584 64.951 63.200 0.279 0.000 1.089 190 S HN 1.391 nan 8.310 nan 0.000 0.496 191 V N 1.214 120.837 119.914 -0.485 0.000 2.760 191 V HA 0.731 4.851 4.120 -0.001 0.000 0.309 191 V C -1.176 174.646 176.094 -0.453 0.000 1.077 191 V CA -0.092 61.802 62.300 -0.675 0.000 0.910 191 V CB 2.187 33.201 31.823 -1.348 0.000 1.008 191 V HN 1.133 nan 8.190 nan 0.000 0.424 192 T N 6.170 120.535 114.554 -0.317 0.000 2.792 192 T HA 0.716 5.066 4.350 -0.001 0.000 0.280 192 T C -0.539 174.056 174.700 -0.175 0.000 0.990 192 T CA -0.237 61.740 62.100 -0.205 0.000 0.960 192 T CB 1.297 70.097 68.868 -0.115 0.000 0.939 192 T HN 1.177 nan 8.240 nan 0.000 0.439 193 V N 0.581 120.413 119.914 -0.135 0.000 3.160 193 V HA 0.868 4.987 4.120 -0.001 0.000 0.310 193 V C 0.264 176.346 176.094 -0.020 0.000 1.181 193 V CA -1.314 60.941 62.300 -0.075 0.000 1.047 193 V CB 1.413 33.201 31.823 -0.059 0.000 1.068 193 V HN 0.886 nan 8.190 nan 0.000 0.441 194 T N -0.301 114.254 114.554 0.002 0.000 2.930 194 T HA 0.192 4.542 4.350 -0.001 0.000 0.306 194 T C 1.376 176.107 174.700 0.053 0.000 1.045 194 T CA 0.389 62.501 62.100 0.020 0.000 1.134 194 T CB 0.857 69.735 68.868 0.016 0.000 0.961 194 T HN 1.788 nan 8.240 nan 0.000 0.545 195 S N 1.552 117.287 115.700 0.058 0.000 2.493 195 S HA -0.063 4.407 4.470 -0.001 0.000 0.243 195 S C 1.140 175.784 174.600 0.073 0.000 0.991 195 S CA 0.350 58.602 58.200 0.088 0.000 0.957 195 S CB -0.905 62.335 63.200 0.067 0.000 0.756 195 S HN 1.067 nan 8.310 nan 0.000 0.521 199 W N 4.464 125.754 121.300 -0.016 0.000 2.844 199 W HA 0.668 5.327 4.660 -0.001 0.000 0.340 199 W C -2.859 173.657 176.519 -0.005 0.000 1.093 199 W CA -1.883 55.456 57.345 -0.010 0.000 1.212 199 W CB 1.558 31.006 29.460 -0.020 0.000 1.422 199 W HN -0.119 nan 8.180 nan 0.000 0.515 203 Q N 1.799 121.592 119.800 -0.011 0.000 2.274 203 Q HA 0.709 5.049 4.340 -0.001 0.000 0.260 203 Q C -0.771 175.303 176.000 0.125 0.000 0.974 203 Q CA -0.440 55.395 55.803 0.052 0.000 0.876 203 Q CB 1.906 30.690 28.738 0.076 0.000 1.297 203 Q HN 0.358 nan 8.270 nan 0.000 0.446 204 S N 1.891 117.665 115.700 0.123 0.000 2.562 204 S HA 0.329 4.798 4.470 -0.001 0.000 0.281 204 S C -0.389 174.368 174.600 0.262 0.000 1.333 204 S CA -0.188 58.125 58.200 0.188 0.000 1.052 204 S CB 0.169 63.444 63.200 0.125 0.000 0.884 204 S HN 0.450 nan 8.310 nan 0.000 0.506 205 I N 3.854 124.632 120.570 0.347 0.000 2.512 205 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 205 I C -0.106 176.206 176.117 0.324 0.000 1.069 205 I CA -0.384 61.097 61.300 0.302 0.000 1.056 205 I CB 2.294 40.409 38.000 0.191 0.000 1.229 205 I HN 0.568 nan 8.210 nan 0.000 0.429 209 N N 3.828 122.309 118.700 -0.365 0.000 2.444 209 N HA 0.675 5.414 4.740 -0.001 0.000 0.262 209 N C -0.918 174.453 175.510 -0.232 0.000 0.974 209 N CA -0.546 52.372 53.050 -0.220 0.000 0.933 209 N CB 1.918 40.319 38.487 -0.145 0.000 1.137 209 N HN 0.454 nan 8.380 nan 0.000 0.498 210 V N 1.012 120.812 119.914 -0.191 0.000 2.540 210 V HA 0.849 4.969 4.120 -0.001 0.000 0.302 210 V C -0.465 175.548 176.094 -0.134 0.000 1.035 210 V CA -0.787 61.402 62.300 -0.186 0.000 0.873 210 V CB 1.540 33.237 31.823 -0.210 0.000 0.992 210 V HN 0.794 nan 8.190 nan 0.000 0.428 211 A N 3.007 125.754 122.820 -0.121 0.000 2.371 211 A HA 0.759 5.078 4.320 -0.001 0.000 0.311 211 A C -0.853 176.704 177.584 -0.044 0.000 1.068 211 A CA -0.478 51.514 52.037 -0.074 0.000 0.744 211 A CB 1.052 20.012 19.000 -0.067 0.000 1.239 211 A HN 0.999 nan 8.150 nan 0.000 0.435 212 H N 4.174 123.158 119.070 -0.144 0.000 2.917 212 H HA 0.268 4.824 4.556 -0.001 0.000 0.279 212 H C -2.413 172.864 175.328 -0.085 0.000 1.211 212 H CA -1.867 54.091 56.048 -0.150 0.000 1.534 212 H CB 1.841 31.501 29.762 -0.169 0.000 1.581 212 H HN 0.389 nan 8.280 nan 0.000 0.510 213 P HA -0.233 nan 4.420 nan 0.000 0.211 213 P C 1.508 178.629 177.300 -0.299 0.000 1.181 213 P CA 2.492 65.463 63.100 -0.215 0.000 0.929 213 P CB 0.076 31.683 31.700 -0.156 0.000 0.789 214 A N -0.381 122.171 122.820 -0.446 0.000 2.023 214 A HA -0.263 4.057 4.320 -0.001 0.000 0.223 214 A C 2.110 179.546 177.584 -0.246 0.000 1.180 214 A CA 2.768 54.600 52.037 -0.341 0.000 0.659 214 A CB -1.607 17.179 19.000 -0.357 0.000 0.817 214 A HN 0.420 nan 8.150 nan 0.000 0.466 215 S N -2.839 112.673 115.700 -0.314 0.000 2.578 215 S HA 0.329 4.798 4.470 -0.001 0.000 0.231 215 S C 0.537 175.115 174.600 -0.038 0.000 0.994 215 S CA 0.784 58.949 58.200 -0.058 0.000 0.956 215 S CB -0.208 63.073 63.200 0.135 0.000 0.870 215 S HN 0.861 nan 8.310 nan 0.000 0.494 216 S N 1.756 117.404 115.700 -0.086 0.000 3.581 216 S HA -0.144 4.326 4.470 -0.001 0.000 0.354 216 S C 0.399 174.988 174.600 -0.020 0.000 1.059 216 S CA 1.029 59.200 58.200 -0.049 0.000 1.060 216 S CB -2.602 60.580 63.200 -0.030 0.000 0.908 216 S HN 1.113 nan 8.310 nan 0.000 0.475 217 T N -0.971 113.582 114.554 -0.002 0.000 2.902 217 T HA 0.702 5.052 4.350 -0.001 0.000 0.283 217 T C -0.598 174.096 174.700 -0.009 0.000 1.009 217 T CA -0.791 61.317 62.100 0.013 0.000 1.051 217 T CB 1.824 70.722 68.868 0.050 0.000 0.999 217 T HN 0.261 nan 8.240 nan 0.000 0.474 218 K N 1.777 122.163 120.400 -0.022 0.000 2.687 218 K HA 0.566 4.885 4.320 -0.001 0.000 0.249 218 K C -1.644 174.930 176.600 -0.043 0.000 0.994 218 K CA -0.787 55.477 56.287 -0.038 0.000 0.913 218 K CB 2.425 34.905 32.500 -0.033 0.000 1.202 218 K HN 0.553 nan 8.250 nan 0.000 0.460 219 V N 1.980 121.856 119.914 -0.064 0.000 2.823 219 V HA 0.532 4.652 4.120 -0.001 0.000 0.312 219 V C -1.587 174.460 176.094 -0.079 0.000 1.072 219 V CA -0.450 61.812 62.300 -0.064 0.000 0.937 219 V CB 2.010 33.788 31.823 -0.075 0.000 1.013 219 V HN 0.661 nan 8.190 nan 0.000 0.430 220 D N 5.009 125.374 120.400 -0.057 0.000 2.492 220 D HA 0.473 5.112 4.640 -0.001 0.000 0.248 220 D C -1.052 175.228 176.300 -0.034 0.000 1.101 220 D CA -0.507 53.459 54.000 -0.057 0.000 0.840 220 D CB 1.966 42.748 40.800 -0.030 0.000 1.209 220 D HN 0.382 nan 8.370 nan 0.000 0.524 221 K N 1.911 122.285 120.400 -0.044 0.000 2.450 221 K HA 0.256 4.576 4.320 -0.001 0.000 0.257 221 K C -0.096 176.535 176.600 0.053 0.000 0.953 221 K CA -0.629 55.662 56.287 0.006 0.000 0.844 221 K CB 2.684 35.184 32.500 -0.000 0.000 1.103 221 K HN 0.303 nan 8.250 nan 0.000 0.429 222 K N 3.950 124.405 120.400 0.093 0.000 2.218 222 K HA 0.240 4.560 4.320 -0.001 0.000 0.276 222 K C 0.186 176.904 176.600 0.197 0.000 1.022 222 K CA -0.507 55.871 56.287 0.152 0.000 0.946 222 K CB 0.599 33.184 32.500 0.142 0.000 1.000 222 K HN 0.306 nan 8.250 nan 0.000 0.468 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.262 63.100 0.270 0.000 0.800 227 P CB 0.000 31.690 31.700 -0.017 0.000 0.726