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 3pet_1_B DATA FIRST_RESID 27 DATA SEQUENCE GIQPSKKLIT RDYKVKEFNK IDAGTVGNIY YTQSTDGKTD LQIYGPDNIV DATA SEQUENCE ALIQVAVKDN TLFLSIDKSK KVRNFKKXKI TITSPTLNGI SFKGVGDVHI DATA SEQUENCE ENGLTTDNLD IESKGVGNVD IQSLTCQKLN VQSXGVGDVK LEGTAQIAAL DATA SEQUENCE HSKGVGNIEA GNLRANAVEA SSQGVGDITC NATESIDAAV RGVGSIKYKG DATA SEQUENCE SPTIKSLSKK GVGTIKNI 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 27 G C 0.000 174.872 174.900 -0.047 0.000 0.946 27 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 28 I N 1.727 122.256 120.570 -0.067 0.000 2.416 28 I HA 0.174 4.344 4.170 0.000 0.000 0.288 28 I C 0.190 176.254 176.117 -0.088 0.000 1.051 28 I CA -0.431 60.823 61.300 -0.076 0.000 1.375 28 I CB 1.466 39.413 38.000 -0.089 0.000 1.407 28 I HN 0.198 nan 8.210 nan 0.000 0.516 29 Q N 8.397 128.157 119.800 -0.066 0.000 2.322 29 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 29 Q C -2.214 173.744 176.000 -0.068 0.000 0.960 29 Q CA -1.906 53.860 55.803 -0.061 0.000 0.934 29 Q CB 1.311 30.025 28.738 -0.040 0.000 1.200 29 Q HN 0.303 nan 8.270 nan 0.000 0.435 30 P HA -0.049 nan 4.420 nan 0.000 0.264 30 P C -0.135 177.135 177.300 -0.050 0.000 1.193 30 P CA 0.142 63.197 63.100 -0.076 0.000 0.763 30 P CB 0.566 32.221 31.700 -0.075 0.000 0.810 31 S N 1.608 117.279 115.700 -0.049 0.000 2.600 31 S HA 0.364 4.834 4.470 0.000 0.000 0.265 31 S C 1.407 175.986 174.600 -0.034 0.000 1.325 31 S CA 0.188 58.366 58.200 -0.038 0.000 1.002 31 S CB 0.470 63.647 63.200 -0.038 0.000 0.921 31 S HN 0.494 nan 8.310 nan 0.000 0.554 32 K N 0.387 120.772 120.400 -0.024 0.000 2.400 32 K HA 0.220 4.540 4.320 0.000 0.000 0.194 32 K C 0.933 177.520 176.600 -0.021 0.000 1.033 32 K CA 0.894 57.171 56.287 -0.017 0.000 1.021 32 K CB -0.556 31.940 32.500 -0.008 0.000 0.808 32 K HN 0.735 nan 8.250 nan 0.000 0.505 33 K N 1.710 122.092 120.400 -0.030 0.000 2.262 33 K HA 0.284 4.604 4.320 0.000 0.000 0.288 33 K C -0.841 175.719 176.600 -0.067 0.000 1.090 33 K CA -0.286 55.981 56.287 -0.034 0.000 0.918 33 K CB -0.288 32.195 32.500 -0.029 0.000 1.139 33 K HN 0.297 nan 8.250 nan 0.000 0.462 34 L N 7.348 128.526 121.223 -0.074 0.000 2.281 34 L HA 0.387 4.727 4.340 0.000 0.000 0.285 34 L C 0.208 176.988 176.870 -0.150 0.000 1.074 34 L CA -0.705 54.024 54.840 -0.184 0.000 0.817 34 L CB 0.232 42.196 42.059 -0.160 0.000 1.168 34 L HN 0.607 nan 8.230 nan 0.000 0.434 35 I N -0.646 119.792 120.570 -0.221 0.000 3.108 35 I HA 0.659 4.829 4.170 0.000 0.000 0.312 35 I C -0.384 175.710 176.117 -0.038 0.000 1.095 35 I CA -0.482 60.770 61.300 -0.080 0.000 1.000 35 I CB 2.483 40.450 38.000 -0.056 0.000 1.229 35 I HN 0.235 nan 8.210 nan 0.000 0.454 36 T N 2.456 117.064 114.554 0.089 0.000 2.791 36 T HA 0.439 4.789 4.350 0.000 0.000 0.288 36 T C -0.526 174.205 174.700 0.052 0.000 0.999 36 T CA -0.443 61.744 62.100 0.145 0.000 0.952 36 T CB 0.814 69.800 68.868 0.197 0.000 0.938 36 T HN 0.632 nan 8.240 nan 0.000 0.444 37 R N 2.504 123.026 120.500 0.038 0.000 2.346 37 R HA 0.412 4.752 4.340 0.000 0.000 0.311 37 R C -1.138 175.084 176.300 -0.131 0.000 0.983 37 R CA -0.613 55.417 56.100 -0.117 0.000 0.880 37 R CB 0.723 30.880 30.300 -0.238 0.000 1.100 37 R HN 0.447 nan 8.270 nan 0.000 0.453 38 D N 3.475 123.766 120.400 -0.182 0.000 2.233 38 D HA 0.165 4.805 4.640 0.000 0.000 0.240 38 D C -1.508 174.684 176.300 -0.180 0.000 1.074 38 D CA -0.214 53.749 54.000 -0.061 0.000 0.838 38 D CB 0.577 41.376 40.800 -0.002 0.000 1.124 38 D HN 0.377 nan 8.370 nan 0.000 0.475 39 Y N 1.685 122.026 120.300 0.069 0.000 2.356 39 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 39 Y C 0.934 176.883 175.900 0.082 0.000 0.958 39 Y CA -1.029 57.113 58.100 0.071 0.000 1.196 39 Y CB 1.053 39.557 38.460 0.073 0.000 1.137 39 Y HN 0.369 nan 8.280 nan 0.000 0.485 40 K N 3.609 124.117 120.400 0.181 0.000 2.111 40 K HA 0.531 4.851 4.320 0.000 0.000 0.249 40 K C -0.017 176.679 176.600 0.160 0.000 1.157 40 K CA -0.197 56.176 56.287 0.142 0.000 1.048 40 K CB -1.202 31.350 32.500 0.087 0.000 1.498 40 K HN 0.667 nan 8.250 nan 0.000 0.344 41 V N -1.471 118.564 119.914 0.201 0.000 2.953 41 V HA 0.449 4.569 4.120 0.000 0.000 0.304 41 V C 0.451 176.659 176.094 0.189 0.000 1.073 41 V CA -1.394 61.030 62.300 0.207 0.000 1.064 41 V CB 0.909 32.883 31.823 0.252 0.000 1.047 41 V HN 0.655 nan 8.190 nan 0.000 0.478 42 K N 0.892 121.399 120.400 0.179 0.000 2.230 42 K HA 0.179 4.499 4.320 0.000 0.000 0.253 42 K C 0.258 176.962 176.600 0.173 0.000 1.008 42 K CA -0.155 56.219 56.287 0.145 0.000 0.910 42 K CB 0.541 33.118 32.500 0.128 0.000 0.994 42 K HN 0.907 nan 8.250 nan 0.000 0.495 43 E N 1.392 121.632 120.200 0.066 0.000 2.413 43 E HA 0.051 4.401 4.350 0.000 0.000 0.263 43 E C -1.049 175.576 176.600 0.040 0.000 1.015 43 E CA -0.036 56.332 56.400 -0.053 0.000 0.916 43 E CB 0.345 29.999 29.700 -0.077 0.000 0.947 43 E HN 0.305 nan 8.360 nan 0.000 0.440 44 F N 2.087 122.056 119.950 0.031 0.000 2.626 44 F HA 0.459 4.986 4.527 0.000 0.000 0.311 44 F C -0.075 175.728 175.800 0.005 0.000 1.088 44 F CA -1.185 56.820 58.000 0.008 0.000 0.949 44 F CB 0.824 39.817 39.000 -0.012 0.000 1.322 44 F HN 0.343 nan 8.300 nan 0.000 0.461 45 N N -0.389 118.414 118.700 0.171 0.000 2.160 45 N HA 0.246 4.986 4.740 0.000 0.000 0.226 45 N C -1.026 174.539 175.510 0.092 0.000 1.256 45 N CA -0.389 52.709 53.050 0.079 0.000 0.890 45 N CB 0.529 39.026 38.487 0.016 0.000 1.116 45 N HN 0.721 nan 8.380 nan 0.000 0.517 46 K N 0.424 120.912 120.400 0.147 0.000 2.469 46 K HA 0.546 4.866 4.320 0.000 0.000 0.254 46 K C -1.194 175.336 176.600 -0.116 0.000 0.939 46 K CA -0.575 55.702 56.287 -0.018 0.000 0.812 46 K CB 2.623 35.071 32.500 -0.087 0.000 1.301 46 K HN -0.062 nan 8.250 nan 0.000 0.433 47 I N 1.107 121.564 120.570 -0.187 0.000 2.465 47 I HA 0.237 4.407 4.170 0.000 0.000 0.291 47 I C -1.037 174.932 176.117 -0.246 0.000 1.014 47 I CA -0.497 60.644 61.300 -0.266 0.000 1.093 47 I CB 1.864 39.763 38.000 -0.169 0.000 1.267 47 I HN 0.491 nan 8.210 nan 0.000 0.431 48 D N 6.232 126.437 120.400 -0.325 0.000 2.421 48 D HA 0.594 5.234 4.640 0.000 0.000 0.254 48 D C -1.341 174.900 176.300 -0.097 0.000 1.238 48 D CA -0.184 53.688 54.000 -0.214 0.000 0.919 48 D CB 1.890 42.482 40.800 -0.346 0.000 1.152 48 D HN 0.614 nan 8.370 nan 0.000 0.552 49 A N 1.901 124.698 122.820 -0.038 0.000 2.343 49 A HA 0.699 5.019 4.320 0.000 0.000 0.316 49 A C 0.511 177.967 177.584 -0.212 0.000 1.104 49 A CA -0.559 51.454 52.037 -0.041 0.000 0.768 49 A CB 1.698 20.754 19.000 0.093 0.000 1.213 49 A HN 0.459 nan 8.150 nan 0.000 0.456 50 G N 1.232 109.921 108.800 -0.184 0.000 3.863 50 G HA2 0.400 4.361 3.960 0.000 0.000 0.290 50 G HA3 0.400 4.361 3.960 0.000 0.000 0.290 50 G C 0.397 175.180 174.900 -0.195 0.000 1.018 50 G CA 0.549 45.493 45.100 -0.259 0.000 0.824 50 G HN 0.959 nan 8.290 nan 0.000 0.507 51 T N -1.847 112.627 114.554 -0.133 0.000 2.847 51 T HA 0.581 4.931 4.350 0.000 0.000 0.279 51 T C -0.132 174.546 174.700 -0.037 0.000 0.984 51 T CA -0.594 61.486 62.100 -0.033 0.000 0.988 51 T CB 2.393 71.285 68.868 0.040 0.000 1.040 51 T HN -0.076 nan 8.240 nan 0.000 0.528 52 V N 1.309 121.207 119.914 -0.028 0.000 2.370 52 V HA 0.752 4.872 4.120 0.000 0.000 0.279 52 V C 0.712 176.809 176.094 0.005 0.000 1.029 52 V CA 0.290 62.517 62.300 -0.122 0.000 0.870 52 V CB 0.187 31.687 31.823 -0.538 0.000 0.984 52 V HN 1.483 nan 8.190 nan 0.000 0.451 53 G N 4.138 112.972 108.800 0.057 0.000 2.316 53 G HA2 -0.017 3.943 3.960 0.000 0.000 0.468 53 G HA3 -0.017 3.943 3.960 0.000 0.000 0.468 53 G C -1.262 173.708 174.900 0.116 0.000 1.523 53 G CA -1.064 44.100 45.100 0.107 0.000 0.972 53 G HN 0.512 nan 8.290 nan 0.000 0.667 54 N N -0.419 118.347 118.700 0.110 0.000 2.518 54 N HA 0.501 5.241 4.740 0.000 0.000 0.266 54 N C 0.160 175.685 175.510 0.025 0.000 1.196 54 N CA 0.089 53.156 53.050 0.028 0.000 0.947 54 N CB 1.096 39.634 38.487 0.085 0.000 1.098 54 N HN 0.513 nan 8.380 nan 0.000 0.450 55 I N 2.120 122.600 120.570 -0.150 0.000 2.433 55 I HA 0.258 4.428 4.170 0.000 0.000 0.292 55 I C -0.898 175.089 176.117 -0.216 0.000 1.001 55 I CA -0.726 60.538 61.300 -0.060 0.000 1.119 55 I CB 0.956 38.934 38.000 -0.036 0.000 1.289 55 I HN 0.316 nan 8.210 nan 0.000 0.438 56 Y N 5.736 126.116 120.300 0.135 0.000 2.338 56 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 56 Y C -0.556 175.430 175.900 0.143 0.000 0.965 56 Y CA -0.682 57.497 58.100 0.133 0.000 1.208 56 Y CB 1.205 39.696 38.460 0.051 0.000 1.132 56 Y HN 0.404 nan 8.280 nan 0.000 0.469 57 Y N 2.589 122.980 120.300 0.152 0.000 2.323 57 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 57 Y C -0.415 175.553 175.900 0.113 0.000 1.092 57 Y CA -0.500 57.673 58.100 0.122 0.000 1.150 57 Y CB 1.273 39.783 38.460 0.084 0.000 1.200 57 Y HN 0.535 nan 8.280 nan 0.000 0.472 58 T N 6.514 120.584 114.554 -0.807 0.000 2.848 58 T HA 0.186 4.536 4.350 0.000 0.000 0.285 58 T C -1.147 173.006 174.700 -0.911 0.000 0.995 58 T CA -0.757 60.987 62.100 -0.592 0.000 0.970 58 T CB 1.283 69.994 68.868 -0.262 0.000 0.976 58 T HN 0.675 nan 8.240 nan 0.000 0.441 59 Q N 2.929 122.469 119.800 -0.433 0.000 2.307 59 Q HA 0.367 4.707 4.340 0.000 0.000 0.259 59 Q C 0.255 176.179 176.000 -0.126 0.000 0.998 59 Q CA -0.607 55.097 55.803 -0.164 0.000 0.923 59 Q CB 0.449 29.233 28.738 0.076 0.000 1.196 59 Q HN 0.790 nan 8.270 nan 0.000 0.416 60 S N 2.410 118.039 115.700 -0.118 0.000 2.585 60 S HA 0.136 4.606 4.470 0.000 0.000 0.273 60 S C 0.773 175.345 174.600 -0.046 0.000 1.339 60 S CA 0.054 58.205 58.200 -0.082 0.000 1.028 60 S CB 1.376 64.530 63.200 -0.076 0.000 0.906 60 S HN 0.770 nan 8.310 nan 0.000 0.528 61 T N -3.128 111.404 114.554 -0.038 0.000 3.040 61 T HA 0.210 4.560 4.350 0.000 0.000 0.266 61 T C 0.134 174.821 174.700 -0.022 0.000 1.005 61 T CA 0.150 62.236 62.100 -0.025 0.000 0.906 61 T CB -0.303 68.552 68.868 -0.021 0.000 1.082 61 T HN 0.711 nan 8.240 nan 0.000 0.531 62 D N 0.547 120.931 120.400 -0.025 0.000 2.501 62 D HA 0.325 4.965 4.640 0.000 0.000 0.224 62 D C 1.520 177.808 176.300 -0.021 0.000 1.202 62 D CA -0.065 53.923 54.000 -0.020 0.000 0.829 62 D CB -0.380 40.408 40.800 -0.019 0.000 1.023 62 D HN 0.400 nan 8.370 nan 0.000 0.499 63 G N 0.484 109.269 108.800 -0.027 0.000 2.155 63 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 63 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 63 G C 0.152 175.030 174.900 -0.037 0.000 0.983 63 G CA 0.358 45.440 45.100 -0.030 0.000 0.676 63 G HN 0.461 nan 8.290 nan 0.000 0.528 64 K N 0.298 120.675 120.400 -0.038 0.000 2.118 64 K HA 0.579 4.899 4.320 0.000 0.000 0.267 64 K C -0.221 176.344 176.600 -0.057 0.000 0.991 64 K CA -0.221 56.046 56.287 -0.034 0.000 0.916 64 K CB 1.185 33.673 32.500 -0.019 0.000 1.041 64 K HN 0.081 nan 8.250 nan 0.000 0.455 65 T N 1.457 115.983 114.554 -0.047 0.000 2.807 65 T HA 0.308 4.658 4.350 0.000 0.000 0.279 65 T C -1.256 173.474 174.700 0.049 0.000 0.993 65 T CA -0.626 61.436 62.100 -0.064 0.000 0.970 65 T CB 1.252 70.039 68.868 -0.135 0.000 0.950 65 T HN 0.568 nan 8.240 nan 0.000 0.441 66 D N 1.461 121.929 120.400 0.115 0.000 2.655 66 D HA 0.580 5.220 4.640 0.000 0.000 0.229 66 D C -1.931 174.512 176.300 0.238 0.000 1.229 66 D CA -0.579 53.518 54.000 0.161 0.000 0.807 66 D CB 1.624 42.482 40.800 0.098 0.000 1.514 66 D HN 0.346 nan 8.370 nan 0.000 0.444 67 L N 2.047 123.419 121.223 0.248 0.000 2.439 67 L HA 0.553 4.893 4.340 0.000 0.000 0.270 67 L C -1.637 175.417 176.870 0.308 0.000 0.972 67 L CA -0.080 54.910 54.840 0.250 0.000 0.836 67 L CB 1.695 43.864 42.059 0.184 0.000 1.255 67 L HN 0.434 nan 8.230 nan 0.000 0.404 68 Q N 5.791 125.745 119.800 0.258 0.000 2.337 68 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 68 Q C -1.403 174.765 176.000 0.280 0.000 1.043 68 Q CA -0.616 55.347 55.803 0.268 0.000 0.794 68 Q CB 3.049 31.891 28.738 0.174 0.000 1.281 68 Q HN 0.626 nan 8.270 nan 0.000 0.446 69 I N 2.243 123.017 120.570 0.340 0.000 2.418 69 I HA 0.320 4.490 4.170 0.000 0.000 0.287 69 I C -1.232 175.044 176.117 0.266 0.000 1.008 69 I CA -0.962 60.517 61.300 0.299 0.000 1.104 69 I CB 1.227 39.411 38.000 0.308 0.000 1.264 69 I HN 0.572 nan 8.210 nan 0.000 0.438 70 Y N 5.841 126.219 120.300 0.130 0.000 2.360 70 Y HA 0.831 5.381 4.550 0.000 0.000 0.337 70 Y C 0.179 176.139 175.900 0.100 0.000 1.039 70 Y CA -0.052 58.105 58.100 0.096 0.000 1.109 70 Y CB 1.676 40.180 38.460 0.073 0.000 1.201 70 Y HN 0.698 nan 8.280 nan 0.000 0.458 71 G N 4.690 113.114 108.800 -0.627 0.000 2.327 71 G HA2 0.198 4.158 3.960 0.000 0.000 0.291 71 G HA3 0.198 4.158 3.960 0.000 0.000 0.291 71 G C -3.398 171.298 174.900 -0.341 0.000 1.290 71 G CA -1.310 43.534 45.100 -0.427 0.000 0.857 71 G HN 0.395 nan 8.290 nan 0.000 0.520 72 P HA 0.162 nan 4.420 nan 0.000 0.265 72 P C 0.357 177.601 177.300 -0.093 0.000 1.193 72 P CA 0.254 63.280 63.100 -0.122 0.000 0.765 72 P CB 0.663 32.317 31.700 -0.077 0.000 0.823 73 D N 2.946 123.298 120.400 -0.080 0.000 2.149 73 D HA -0.229 4.412 4.640 0.000 0.000 0.198 73 D C 0.960 177.241 176.300 -0.033 0.000 0.990 73 D CA 1.665 55.634 54.000 -0.053 0.000 0.839 73 D CB -1.092 39.681 40.800 -0.045 0.000 0.948 73 D HN 0.352 nan 8.370 nan 0.000 0.460 74 N N 0.551 119.228 118.700 -0.039 0.000 2.494 74 N HA -0.095 4.645 4.740 0.000 0.000 0.182 74 N C 1.440 176.927 175.510 -0.038 0.000 1.076 74 N CA 0.403 53.432 53.050 -0.035 0.000 0.908 74 N CB -0.128 38.334 38.487 -0.042 0.000 0.967 74 N HN 0.245 nan 8.380 nan 0.000 0.449 75 I N 0.236 120.780 120.570 -0.043 0.000 2.628 75 I HA 0.041 4.211 4.170 0.000 0.000 0.255 75 I C 2.173 178.303 176.117 0.021 0.000 1.119 75 I CA 0.246 61.522 61.300 -0.039 0.000 1.448 75 I CB -1.011 36.951 38.000 -0.065 0.000 1.133 75 I HN -0.086 nan 8.210 nan 0.000 0.438 76 V N 1.978 121.909 119.914 0.028 0.000 2.332 76 V HA -0.252 3.868 4.120 0.000 0.000 0.248 76 V C 2.834 178.989 176.094 0.101 0.000 1.055 76 V CA 1.880 64.227 62.300 0.078 0.000 1.038 76 V CB -1.139 30.721 31.823 0.062 0.000 0.651 76 V HN 0.452 nan 8.190 nan 0.000 0.450 77 A N -0.469 122.387 122.820 0.060 0.000 2.125 77 A HA -0.098 4.222 4.320 0.000 0.000 0.219 77 A C 2.067 179.686 177.584 0.058 0.000 1.156 77 A CA 1.372 53.445 52.037 0.060 0.000 0.671 77 A CB -0.497 18.517 19.000 0.025 0.000 0.794 77 A HN 0.571 nan 8.150 nan 0.000 0.459 78 L N -0.526 120.726 121.223 0.047 0.000 2.554 78 L HA 0.158 4.498 4.340 0.000 0.000 0.226 78 L C 0.175 177.078 176.870 0.055 0.000 1.137 78 L CA -0.005 54.859 54.840 0.041 0.000 0.863 78 L CB -0.302 41.773 42.059 0.026 0.000 0.985 78 L HN 0.275 nan 8.230 nan 0.000 0.451 79 I N 0.592 121.205 120.570 0.071 0.000 2.352 79 I HA 0.073 4.243 4.170 0.000 0.000 0.290 79 I C 0.071 176.204 176.117 0.027 0.000 1.036 79 I CA -0.141 61.188 61.300 0.048 0.000 1.336 79 I CB 0.953 38.979 38.000 0.043 0.000 1.407 79 I HN 0.131 nan 8.210 nan 0.000 0.497 80 Q N 5.240 125.044 119.800 0.005 0.000 2.279 80 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 80 Q C -1.013 174.963 176.000 -0.040 0.000 0.937 80 Q CA -0.407 55.395 55.803 -0.001 0.000 0.933 80 Q CB 2.169 30.907 28.738 -0.000 0.000 1.189 80 Q HN 0.430 nan 8.270 nan 0.000 0.417 81 V N 1.668 121.550 119.914 -0.053 0.000 2.487 81 V HA 0.880 5.000 4.120 0.000 0.000 0.298 81 V C -0.665 175.423 176.094 -0.010 0.000 1.028 81 V CA -0.610 61.625 62.300 -0.109 0.000 0.860 81 V CB 1.560 33.190 31.823 -0.322 0.000 0.991 81 V HN 0.837 nan 8.190 nan 0.000 0.427 82 A N 4.072 126.908 122.820 0.026 0.000 2.566 82 A HA 0.827 5.147 4.320 0.000 0.000 0.297 82 A C -1.451 176.211 177.584 0.131 0.000 1.059 82 A CA -0.499 51.586 52.037 0.080 0.000 0.691 82 A CB 1.999 21.041 19.000 0.069 0.000 1.282 82 A HN 0.609 nan 8.150 nan 0.000 0.401 83 V N 2.089 122.080 119.914 0.128 0.000 2.370 83 V HA 0.652 4.772 4.120 0.000 0.000 0.283 83 V C -0.000 176.205 176.094 0.186 0.000 1.023 83 V CA -0.307 62.083 62.300 0.151 0.000 0.857 83 V CB 1.311 33.232 31.823 0.163 0.000 0.985 83 V HN 0.904 nan 8.190 nan 0.000 0.443 84 K N 3.858 124.417 120.400 0.265 0.000 2.535 84 K HA 0.411 4.731 4.320 0.000 0.000 0.250 84 K C -0.399 176.346 176.600 0.243 0.000 0.948 84 K CA -0.501 55.929 56.287 0.237 0.000 0.796 84 K CB 1.230 33.856 32.500 0.211 0.000 1.216 84 K HN 0.583 nan 8.250 nan 0.000 0.432 85 D N 4.401 124.892 120.400 0.150 0.000 2.735 85 D HA -0.214 4.426 4.640 0.000 0.000 0.235 85 D C -0.676 175.688 176.300 0.106 0.000 1.175 85 D CA 1.615 55.685 54.000 0.116 0.000 0.683 85 D CB -1.094 39.774 40.800 0.113 0.000 1.008 85 D HN 0.889 nan 8.370 nan 0.000 0.416 86 N N -1.122 117.645 118.700 0.111 0.000 2.753 86 N HA -0.196 4.544 4.740 0.000 0.000 0.251 86 N C -0.664 174.909 175.510 0.105 0.000 1.097 86 N CA 1.613 54.733 53.050 0.117 0.000 0.786 86 N CB -1.428 37.107 38.487 0.080 0.000 1.137 86 N HN 0.489 nan 8.380 nan 0.000 0.566 87 T N 1.194 115.761 114.554 0.022 0.000 2.792 87 T HA 0.462 4.812 4.350 0.000 0.000 0.280 87 T C 0.130 174.614 174.700 -0.360 0.000 0.990 87 T CA -0.621 61.331 62.100 -0.247 0.000 0.960 87 T CB 2.239 70.782 68.868 -0.540 0.000 0.939 87 T HN 0.140 nan 8.240 nan 0.000 0.439 88 L N 4.671 125.566 121.223 -0.547 0.000 2.315 88 L HA 0.518 4.858 4.340 0.000 0.000 0.283 88 L C -1.359 175.182 176.870 -0.548 0.000 1.089 88 L CA -0.102 54.358 54.840 -0.633 0.000 0.833 88 L CB -0.582 40.707 42.059 -1.282 0.000 1.170 88 L HN 0.482 nan 8.230 nan 0.000 0.442 89 F N 6.050 125.889 119.950 -0.185 0.000 2.415 89 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 89 F C -0.217 175.498 175.800 -0.142 0.000 1.119 89 F CA -0.448 57.472 58.000 -0.133 0.000 1.069 89 F CB 1.092 40.039 39.000 -0.088 0.000 1.124 89 F HN 0.245 nan 8.300 nan 0.000 0.472 90 L N 4.003 125.242 121.223 0.026 0.000 2.349 90 L HA 0.700 5.040 4.340 0.000 0.000 0.278 90 L C -0.413 176.457 176.870 0.001 0.000 0.996 90 L CA -0.492 54.334 54.840 -0.024 0.000 0.825 90 L CB 1.770 43.794 42.059 -0.058 0.000 1.243 90 L HN 0.705 nan 8.230 nan 0.000 0.412 91 S N 2.502 118.200 115.700 -0.004 0.000 2.607 91 S HA 0.750 5.220 4.470 0.000 0.000 0.273 91 S C -0.899 173.704 174.600 0.004 0.000 1.148 91 S CA -0.907 57.289 58.200 -0.006 0.000 0.833 91 S CB 1.782 64.980 63.200 -0.004 0.000 1.130 91 S HN 0.396 nan 8.310 nan 0.000 0.470 92 I N 1.504 122.080 120.570 0.010 0.000 2.392 92 I HA 0.344 4.514 4.170 0.000 0.000 0.295 92 I C -0.451 175.681 176.117 0.024 0.000 0.985 92 I CA -0.557 60.765 61.300 0.036 0.000 1.221 92 I CB 1.196 39.239 38.000 0.072 0.000 1.366 92 I HN 0.729 nan 8.210 nan 0.000 0.467 93 D N 5.805 126.221 120.400 0.026 0.000 2.383 93 D HA 0.046 4.686 4.640 0.000 0.000 0.245 93 D C 0.532 176.843 176.300 0.019 0.000 1.263 93 D CA 0.117 54.126 54.000 0.015 0.000 0.936 93 D CB 0.604 41.412 40.800 0.013 0.000 1.053 93 D HN 0.383 nan 8.370 nan 0.000 0.507 94 K N 1.400 121.810 120.400 0.016 0.000 2.505 94 K HA -0.023 4.297 4.320 0.000 0.000 0.192 94 K C 1.570 178.176 176.600 0.010 0.000 1.025 94 K CA 0.278 56.577 56.287 0.020 0.000 1.086 94 K CB 0.186 32.696 32.500 0.017 0.000 0.840 94 K HN 0.398 nan 8.250 nan 0.000 0.514 95 S N 0.089 115.791 115.700 0.004 0.000 2.522 95 S HA -0.025 4.445 4.470 0.000 0.000 0.227 95 S C 0.844 175.442 174.600 -0.004 0.000 0.986 95 S CA 0.103 58.302 58.200 -0.001 0.000 0.929 95 S CB -0.206 62.992 63.200 -0.003 0.000 0.769 95 S HN 0.184 nan 8.310 nan 0.000 0.529 96 K N 1.165 121.562 120.400 -0.005 0.000 2.507 96 K HA 0.733 5.053 4.320 0.000 0.000 0.253 96 K C -0.290 176.296 176.600 -0.022 0.000 0.969 96 K CA -0.373 55.905 56.287 -0.015 0.000 0.908 96 K CB 0.131 32.619 32.500 -0.020 0.000 1.127 96 K HN 0.663 nan 8.250 nan 0.000 0.437 97 K N 0.592 120.979 120.400 -0.022 0.000 2.436 97 K HA 0.524 4.845 4.320 0.000 0.000 0.275 97 K C -0.000 176.561 176.600 -0.064 0.000 0.999 97 K CA 0.138 56.409 56.287 -0.026 0.000 0.980 97 K CB 0.716 33.206 32.500 -0.016 0.000 0.919 97 K HN 0.781 nan 8.250 nan 0.000 0.484 98 V N 2.121 121.977 119.914 -0.098 0.000 2.487 98 V HA 0.602 4.722 4.120 0.000 0.000 0.298 98 V C 1.718 177.720 176.094 -0.153 0.000 1.028 98 V CA -0.286 61.892 62.300 -0.204 0.000 0.860 98 V CB 0.885 32.430 31.823 -0.464 0.000 0.991 98 V HN 1.150 nan 8.190 nan 0.000 0.427 99 R N 3.798 124.223 120.500 -0.124 0.000 2.082 99 R HA 0.028 4.368 4.340 0.000 0.000 0.228 99 R C 0.719 176.992 176.300 -0.045 0.000 1.140 99 R CA 1.773 57.835 56.100 -0.064 0.000 0.920 99 R CB -0.564 29.706 30.300 -0.051 0.000 0.828 99 R HN 0.731 nan 8.270 nan 0.000 0.430 100 N N -1.428 117.226 118.700 -0.078 0.000 2.235 100 N HA 0.413 5.153 4.740 0.000 0.000 0.293 100 N C -1.811 173.660 175.510 -0.065 0.000 1.083 100 N CA -0.637 52.410 53.050 -0.005 0.000 0.801 100 N CB 1.663 40.165 38.487 0.025 0.000 1.559 100 N HN 0.233 nan 8.380 nan 0.000 0.472 101 F N 1.243 121.205 119.950 0.020 0.000 2.394 101 F HA 0.364 4.892 4.527 0.000 0.000 0.340 101 F C 1.309 177.127 175.800 0.029 0.000 1.105 101 F CA -0.075 57.940 58.000 0.025 0.000 1.124 101 F CB 1.149 40.168 39.000 0.032 0.000 1.145 101 F HN 0.058 nan 8.300 nan 0.000 0.505 102 K N 1.554 122.068 120.400 0.190 0.000 2.393 102 K HA 0.370 4.691 4.320 0.000 0.000 0.241 102 K C -0.225 176.477 176.600 0.170 0.000 1.055 102 K CA -1.224 55.144 56.287 0.135 0.000 0.951 102 K CB 1.169 33.708 32.500 0.065 0.000 1.285 102 K HN 0.337 nan 8.250 nan 0.000 0.500 106 I N 3.092 123.820 120.570 0.262 0.000 2.339 106 I HA 0.252 4.422 4.170 0.000 0.000 0.290 106 I C -0.242 176.023 176.117 0.247 0.000 0.994 106 I CA -0.537 60.894 61.300 0.218 0.000 1.191 106 I CB 2.046 40.143 38.000 0.161 0.000 1.343 106 I HN 0.404 nan 8.210 nan 0.000 0.458 107 T N 7.417 122.100 114.554 0.214 0.000 2.770 107 T HA 0.624 4.974 4.350 0.000 0.000 0.283 107 T C -0.174 174.635 174.700 0.182 0.000 0.988 107 T CA -0.292 61.926 62.100 0.196 0.000 0.957 107 T CB 0.708 69.656 68.868 0.132 0.000 0.930 107 T HN 0.263 nan 8.240 nan 0.000 0.443 108 I N 2.296 122.984 120.570 0.197 0.000 2.509 108 I HA 0.596 4.767 4.170 0.000 0.000 0.293 108 I C 0.091 176.288 176.117 0.133 0.000 1.020 108 I CA -0.773 60.680 61.300 0.255 0.000 1.088 108 I CB 2.352 40.572 38.000 0.367 0.000 1.267 108 I HN 0.455 nan 8.210 nan 0.000 0.430 109 T N 3.700 118.339 114.554 0.142 0.000 2.952 109 T HA 0.686 5.036 4.350 0.000 0.000 0.305 109 T C -1.046 173.642 174.700 -0.020 0.000 1.064 109 T CA -0.415 61.629 62.100 -0.093 0.000 1.008 109 T CB 1.280 70.080 68.868 -0.113 0.000 1.078 109 T HN 0.850 nan 8.240 nan 0.000 0.459 110 S N 3.851 119.498 115.700 -0.088 0.000 2.565 110 S HA 0.619 5.089 4.470 0.000 0.000 0.269 110 S C -2.727 171.835 174.600 -0.064 0.000 1.153 110 S CA -1.129 56.969 58.200 -0.170 0.000 0.835 110 S CB 1.654 64.585 63.200 -0.448 0.000 1.122 110 S HN 0.406 nan 8.310 nan 0.000 0.462 111 P HA 0.091 nan 4.420 nan 0.000 0.219 111 P C 0.583 177.891 177.300 0.013 0.000 1.150 111 P CA 1.419 64.497 63.100 -0.036 0.000 0.814 111 P CB -0.073 31.597 31.700 -0.050 0.000 0.787 112 T N -3.317 111.243 114.554 0.009 0.000 2.896 112 T HA 0.680 5.030 4.350 0.000 0.000 0.297 112 T C -1.430 173.294 174.700 0.039 0.000 1.108 112 T CA -0.943 61.176 62.100 0.032 0.000 1.004 112 T CB 1.575 70.441 68.868 -0.003 0.000 1.159 112 T HN -0.166 nan 8.240 nan 0.000 0.499 113 L N 1.511 122.739 121.223 0.007 0.000 2.516 113 L HA 0.583 4.923 4.340 0.000 0.000 0.267 113 L C -0.468 176.358 176.870 -0.073 0.000 0.957 113 L CA -0.215 54.572 54.840 -0.089 0.000 0.860 113 L CB 1.926 43.775 42.059 -0.350 0.000 1.265 113 L HN 0.885 nan 8.230 nan 0.000 0.403 114 N N 2.077 120.741 118.700 -0.060 0.000 2.210 114 N HA 0.492 5.232 4.740 0.000 0.000 0.203 114 N C -0.062 175.416 175.510 -0.054 0.000 1.175 114 N CA 0.249 53.272 53.050 -0.044 0.000 0.894 114 N CB 1.299 39.773 38.487 -0.022 0.000 1.041 114 N HN 0.637 nan 8.380 nan 0.000 0.506 115 G N 0.365 109.119 108.800 -0.075 0.000 2.742 115 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 115 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 115 G C -1.744 173.094 174.900 -0.103 0.000 1.436 115 G CA -0.471 44.584 45.100 -0.076 0.000 0.928 115 G HN -0.010 nan 8.290 nan 0.000 0.520 116 I N 1.228 121.746 120.570 -0.087 0.000 2.468 116 I HA 0.438 4.608 4.170 0.000 0.000 0.285 116 I C -0.181 175.917 176.117 -0.030 0.000 1.039 116 I CA -0.746 60.507 61.300 -0.078 0.000 1.074 116 I CB 2.321 40.265 38.000 -0.093 0.000 1.228 116 I HN 0.415 nan 8.210 nan 0.000 0.436 117 S N 6.727 122.417 115.700 -0.018 0.000 2.530 117 S HA 0.612 5.082 4.470 0.000 0.000 0.322 117 S C -1.209 173.441 174.600 0.083 0.000 1.085 117 S CA -0.361 57.849 58.200 0.017 0.000 1.096 117 S CB 0.555 63.745 63.200 -0.016 0.000 0.988 117 S HN 0.396 nan 8.310 nan 0.000 0.466 118 F N 5.917 125.831 119.950 -0.060 0.000 2.493 118 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 118 F C 0.563 176.337 175.800 -0.042 0.000 1.126 118 F CA -0.712 57.254 58.000 -0.058 0.000 0.937 118 F CB 1.429 40.387 39.000 -0.070 0.000 1.146 118 F HN 0.665 nan 8.300 nan 0.000 0.442 119 K N 3.648 123.667 120.400 -0.634 0.000 2.589 119 K HA 0.411 4.731 4.320 0.000 0.000 0.198 119 K C 0.297 176.541 176.600 -0.594 0.000 1.114 119 K CA -0.139 55.885 56.287 -0.439 0.000 1.070 119 K CB 0.883 33.256 32.500 -0.212 0.000 0.860 119 K HN 0.723 nan 8.250 nan 0.000 0.536 120 G N 0.881 108.952 108.800 -1.215 0.000 2.849 120 G HA2 0.473 4.433 3.960 0.000 0.000 0.174 120 G HA3 0.473 4.433 3.960 0.000 0.000 0.174 120 G C -0.952 173.711 174.900 -0.396 0.000 1.370 120 G CA -0.463 44.184 45.100 -0.755 0.000 1.040 120 G HN -0.003 nan 8.290 nan 0.000 0.582 121 V N 0.277 120.144 119.914 -0.078 0.000 2.443 121 V HA 0.798 4.918 4.120 0.000 0.000 0.293 121 V C 0.429 176.674 176.094 0.252 0.000 1.021 121 V CA 0.451 62.811 62.300 0.100 0.000 0.848 121 V CB 0.560 32.347 31.823 -0.060 0.000 0.998 121 V HN 1.630 nan 8.190 nan 0.000 0.424 122 G N 3.495 112.455 108.800 0.266 0.000 2.345 122 G HA2 0.226 4.186 3.960 0.000 0.000 0.310 122 G HA3 0.226 4.186 3.960 0.000 0.000 0.310 122 G C -1.981 172.793 174.900 -0.210 0.000 1.476 122 G CA -0.952 44.194 45.100 0.076 0.000 0.978 122 G HN 0.484 nan 8.290 nan 0.000 0.656 123 D N -0.463 119.788 120.400 -0.248 0.000 2.264 123 D HA 0.509 5.149 4.640 0.000 0.000 0.249 123 D C 0.111 176.051 176.300 -0.600 0.000 1.070 123 D CA -0.057 53.685 54.000 -0.431 0.000 0.912 123 D CB 2.080 42.687 40.800 -0.322 0.000 1.193 123 D HN 0.299 nan 8.370 nan 0.000 0.427 124 V N 3.435 122.919 119.914 -0.717 0.000 2.384 124 V HA 0.202 4.322 4.120 0.000 0.000 0.287 124 V C -0.074 175.664 176.094 -0.593 0.000 1.020 124 V CA -0.646 61.300 62.300 -0.590 0.000 0.850 124 V CB 1.141 32.639 31.823 -0.542 0.000 0.987 124 V HN 0.456 nan 8.190 nan 0.000 0.436 125 H N 5.178 124.054 119.070 -0.323 0.000 2.492 125 H HA 0.590 5.146 4.556 0.000 0.000 0.345 125 H C -0.752 174.567 175.328 -0.014 0.000 1.136 125 H CA -0.613 55.322 56.048 -0.188 0.000 1.202 125 H CB 2.771 32.373 29.762 -0.266 0.000 1.524 125 H HN 0.479 nan 8.280 nan 0.000 0.506 126 I N 2.558 123.222 120.570 0.157 0.000 2.623 126 I HA 0.083 4.253 4.170 0.000 0.000 0.275 126 I C 0.832 177.042 176.117 0.155 0.000 1.108 126 I CA -0.035 61.380 61.300 0.192 0.000 1.120 126 I CB 1.069 39.186 38.000 0.195 0.000 1.249 126 I HN 0.584 nan 8.210 nan 0.000 0.500 127 E N 2.529 122.828 120.200 0.165 0.000 2.158 127 E HA -0.016 4.334 4.350 0.000 0.000 0.191 127 E C 0.588 177.233 176.600 0.074 0.000 0.982 127 E CA 0.780 57.252 56.400 0.121 0.000 0.823 127 E CB 0.215 29.981 29.700 0.109 0.000 0.766 127 E HN 0.532 nan 8.360 nan 0.000 0.468 128 N N 0.202 118.940 118.700 0.063 0.000 2.401 128 N HA 0.172 4.912 4.740 0.000 0.000 0.264 128 N C -0.236 175.297 175.510 0.039 0.000 1.238 128 N CA 0.471 53.543 53.050 0.036 0.000 0.889 128 N CB 1.645 40.139 38.487 0.012 0.000 1.196 128 N HN 0.128 nan 8.380 nan 0.000 0.511 129 G N 1.038 109.874 108.800 0.060 0.000 2.663 129 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 129 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 129 G C -1.600 173.355 174.900 0.092 0.000 1.246 129 G CA -0.882 44.255 45.100 0.061 0.000 0.795 129 G HN 0.232 nan 8.290 nan 0.000 0.627 130 L N 0.370 121.644 121.223 0.084 0.000 2.543 130 L HA 0.787 5.127 4.340 0.000 0.000 0.265 130 L C -0.103 176.802 176.870 0.059 0.000 0.945 130 L CA -0.185 54.717 54.840 0.103 0.000 0.869 130 L CB 2.318 44.452 42.059 0.124 0.000 1.294 130 L HN 0.888 nan 8.230 nan 0.000 0.405 131 T N 3.259 117.844 114.554 0.052 0.000 2.772 131 T HA 0.698 5.048 4.350 0.000 0.000 0.288 131 T C -0.465 174.251 174.700 0.028 0.000 0.994 131 T CA -0.273 61.846 62.100 0.031 0.000 0.951 131 T CB 1.140 70.022 68.868 0.024 0.000 0.933 131 T HN 0.732 nan 8.240 nan 0.000 0.447 132 T N 1.147 115.711 114.554 0.017 0.000 2.816 132 T HA 0.376 4.726 4.350 0.000 0.000 0.299 132 T C 0.036 174.738 174.700 0.003 0.000 1.230 132 T CA -0.709 61.397 62.100 0.009 0.000 1.007 132 T CB 1.460 70.329 68.868 0.003 0.000 1.289 132 T HN 0.522 nan 8.240 nan 0.000 0.508 133 D N 1.321 121.721 120.400 0.000 0.000 2.146 133 D HA 0.089 4.729 4.640 0.000 0.000 0.209 133 D C 0.171 176.469 176.300 -0.003 0.000 0.973 133 D CA 0.911 54.910 54.000 -0.001 0.000 0.860 133 D CB -0.099 40.701 40.800 -0.000 0.000 1.015 133 D HN 0.399 nan 8.370 nan 0.000 0.465 134 N N -0.020 118.677 118.700 -0.006 0.000 2.314 134 N HA 0.438 5.178 4.740 0.000 0.000 0.294 134 N C -1.512 173.989 175.510 -0.015 0.000 1.029 134 N CA -0.600 52.444 53.050 -0.008 0.000 0.845 134 N CB 2.807 41.291 38.487 -0.006 0.000 1.321 134 N HN 0.076 nan 8.380 nan 0.000 0.481 135 L N 1.545 122.757 121.223 -0.018 0.000 2.356 135 L HA 0.482 4.822 4.340 0.000 0.000 0.277 135 L C -1.083 175.772 176.870 -0.026 0.000 0.996 135 L CA -0.438 54.385 54.840 -0.029 0.000 0.822 135 L CB 1.499 43.537 42.059 -0.034 0.000 1.256 135 L HN 0.398 nan 8.230 nan 0.000 0.413 136 D N 5.100 125.482 120.400 -0.030 0.000 2.425 136 D HA 0.408 5.048 4.640 0.000 0.000 0.240 136 D C -1.117 175.166 176.300 -0.028 0.000 1.080 136 D CA -0.248 53.740 54.000 -0.020 0.000 0.836 136 D CB 1.063 41.856 40.800 -0.013 0.000 1.125 136 D HN 0.317 nan 8.370 nan 0.000 0.525 137 I N 3.572 124.130 120.570 -0.021 0.000 2.355 137 I HA 0.277 4.447 4.170 0.000 0.000 0.288 137 I C -0.123 175.993 176.117 -0.002 0.000 0.999 137 I CA -0.613 60.673 61.300 -0.024 0.000 1.163 137 I CB 1.389 39.367 38.000 -0.036 0.000 1.316 137 I HN 0.310 nan 8.210 nan 0.000 0.454 138 E N 4.921 125.125 120.200 0.006 0.000 2.207 138 E HA 0.266 4.616 4.350 0.000 0.000 0.250 138 E C -0.603 176.024 176.600 0.046 0.000 0.890 138 E CA -0.380 56.033 56.400 0.022 0.000 0.749 138 E CB 1.865 31.575 29.700 0.017 0.000 1.193 138 E HN 0.524 nan 8.360 nan 0.000 0.423 139 S N 1.864 117.594 115.700 0.049 0.000 2.438 139 S HA 0.437 4.907 4.470 0.000 0.000 0.316 139 S C 0.431 175.075 174.600 0.073 0.000 1.084 139 S CA -0.825 57.430 58.200 0.091 0.000 1.107 139 S CB 1.601 64.836 63.200 0.058 0.000 0.981 139 S HN 0.326 nan 8.310 nan 0.000 0.466 140 K N 2.069 122.513 120.400 0.074 0.000 2.402 140 K HA 0.271 4.591 4.320 0.000 0.000 0.204 140 K C 1.055 177.660 176.600 0.008 0.000 1.056 140 K CA -0.055 56.245 56.287 0.023 0.000 1.069 140 K CB 0.867 33.361 32.500 -0.010 0.000 0.888 140 K HN 0.729 nan 8.250 nan 0.000 0.546 141 G N 0.426 109.262 108.800 0.059 0.000 2.857 141 G HA2 0.405 4.365 3.960 0.000 0.000 0.217 141 G HA3 0.405 4.365 3.960 0.000 0.000 0.217 141 G C -0.883 174.083 174.900 0.110 0.000 1.357 141 G CA -0.415 44.701 45.100 0.026 0.000 1.033 141 G HN -0.075 nan 8.290 nan 0.000 0.571 142 V N 0.575 120.569 119.914 0.133 0.000 2.357 142 V HA 0.776 4.896 4.120 0.000 0.000 0.284 142 V C 0.622 176.803 176.094 0.144 0.000 1.018 142 V CA 0.614 62.973 62.300 0.098 0.000 0.841 142 V CB 0.143 31.990 31.823 0.041 0.000 0.991 142 V HN 1.535 nan 8.190 nan 0.000 0.437 143 G N 4.266 113.101 108.800 0.059 0.000 2.353 143 G HA2 0.090 4.051 3.960 0.000 0.000 0.308 143 G HA3 0.090 4.051 3.960 0.000 0.000 0.308 143 G C -1.605 173.230 174.900 -0.108 0.000 1.418 143 G CA -0.934 44.145 45.100 -0.035 0.000 0.966 143 G HN 0.475 nan 8.290 nan 0.000 0.638 144 N N -1.332 117.261 118.700 -0.178 0.000 2.476 144 N HA 0.673 5.413 4.740 0.000 0.000 0.275 144 N C -0.431 174.891 175.510 -0.313 0.000 1.190 144 N CA -0.349 52.581 53.050 -0.199 0.000 0.977 144 N CB 1.954 40.339 38.487 -0.171 0.000 1.200 144 N HN 0.455 nan 8.380 nan 0.000 0.515 145 V N 0.779 120.541 119.914 -0.254 0.000 2.444 145 V HA 0.264 4.384 4.120 0.000 0.000 0.294 145 V C -0.664 175.298 176.094 -0.221 0.000 1.022 145 V CA -0.678 61.458 62.300 -0.273 0.000 0.850 145 V CB 1.631 33.337 31.823 -0.194 0.000 0.992 145 V HN 0.549 nan 8.190 nan 0.000 0.426 146 D N 4.989 125.234 120.400 -0.258 0.000 2.473 146 D HA 0.483 5.123 4.640 0.000 0.000 0.253 146 D C -0.948 175.320 176.300 -0.053 0.000 1.233 146 D CA -0.175 53.745 54.000 -0.133 0.000 0.908 146 D CB 1.330 42.064 40.800 -0.110 0.000 1.170 146 D HN 0.427 nan 8.370 nan 0.000 0.558 147 I N 3.205 123.758 120.570 -0.027 0.000 2.389 147 I HA 0.232 4.402 4.170 0.000 0.000 0.288 147 I C 0.169 176.298 176.117 0.022 0.000 0.999 147 I CA -0.669 60.636 61.300 0.007 0.000 1.129 147 I CB 1.662 39.655 38.000 -0.010 0.000 1.288 147 I HN 0.076 nan 8.210 nan 0.000 0.444 148 Q N 3.234 123.060 119.800 0.044 0.000 2.301 148 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 148 Q C 0.077 176.100 176.000 0.038 0.000 1.035 148 Q CA -0.499 55.327 55.803 0.039 0.000 0.856 148 Q CB 2.139 30.905 28.738 0.046 0.000 1.337 148 Q HN 0.721 nan 8.270 nan 0.000 0.450 149 S N 0.464 116.181 115.700 0.028 0.000 3.628 149 S HA -0.217 4.253 4.470 0.000 0.000 0.373 149 S C -0.089 174.528 174.600 0.028 0.000 0.968 149 S CA 0.270 58.485 58.200 0.025 0.000 1.215 149 S CB -1.403 61.813 63.200 0.026 0.000 0.912 149 S HN 0.492 nan 8.310 nan 0.000 0.495 150 L N 1.848 123.084 121.223 0.022 0.000 2.331 150 L HA 0.584 4.924 4.340 0.000 0.000 0.278 150 L C 0.223 177.101 176.870 0.014 0.000 1.106 150 L CA 0.811 55.663 54.840 0.020 0.000 0.824 150 L CB 1.154 43.219 42.059 0.011 0.000 1.142 150 L HN 0.222 nan 8.230 nan 0.000 0.443 151 T N 5.239 119.802 114.554 0.015 0.000 2.864 151 T HA 0.570 4.920 4.350 0.000 0.000 0.299 151 T C -0.602 174.103 174.700 0.008 0.000 1.011 151 T CA -0.405 61.701 62.100 0.010 0.000 0.975 151 T CB 0.375 69.250 68.868 0.012 0.000 0.962 151 T HN 0.892 nan 8.240 nan 0.000 0.448 152 C N 2.645 121.946 119.300 0.003 0.000 3.291 152 C HA 0.666 5.126 4.460 0.000 0.000 0.316 152 C C 0.880 175.869 174.990 -0.002 0.000 1.391 152 C CA -0.732 58.286 59.018 0.000 0.000 1.394 152 C CB 1.711 29.449 27.740 -0.004 0.000 1.744 152 C HN 0.614 nan 8.230 nan 0.000 0.461 153 Q N 0.844 120.643 119.800 -0.003 0.000 2.159 153 Q HA 0.257 4.597 4.340 0.000 0.000 0.194 153 Q C 0.231 176.228 176.000 -0.005 0.000 0.968 153 Q CA 1.167 56.968 55.803 -0.003 0.000 0.837 153 Q CB -0.021 28.716 28.738 -0.002 0.000 0.920 153 Q HN 0.781 nan 8.270 nan 0.000 0.485 154 K N 0.758 121.155 120.400 -0.006 0.000 2.345 154 K HA 0.395 4.715 4.320 0.000 0.000 0.255 154 K C -1.561 175.032 176.600 -0.010 0.000 0.934 154 K CA -0.638 55.645 56.287 -0.007 0.000 0.801 154 K CB 1.371 33.869 32.500 -0.003 0.000 1.137 154 K HN 0.009 nan 8.250 nan 0.000 0.424 155 L N 3.605 124.819 121.223 -0.015 0.000 2.341 155 L HA 0.504 4.844 4.340 0.000 0.000 0.278 155 L C -1.480 175.377 176.870 -0.021 0.000 1.005 155 L CA -0.237 54.591 54.840 -0.020 0.000 0.818 155 L CB 1.540 43.583 42.059 -0.026 0.000 1.259 155 L HN 0.656 nan 8.230 nan 0.000 0.418 156 N N 3.586 122.279 118.700 -0.013 0.000 2.399 156 N HA 0.644 5.384 4.740 0.000 0.000 0.284 156 N C -1.912 173.598 175.510 0.000 0.000 1.025 156 N CA -0.385 52.667 53.050 0.003 0.000 0.885 156 N CB 1.828 40.333 38.487 0.030 0.000 1.339 156 N HN 0.374 nan 8.380 nan 0.000 0.487 157 V N 3.494 123.402 119.914 -0.010 0.000 2.444 157 V HA 0.454 4.574 4.120 0.000 0.000 0.294 157 V C -0.693 175.427 176.094 0.043 0.000 1.022 157 V CA -0.689 61.607 62.300 -0.006 0.000 0.850 157 V CB 1.596 33.396 31.823 -0.038 0.000 0.992 157 V HN 0.591 nan 8.190 nan 0.000 0.426 158 Q N 3.323 123.156 119.800 0.055 0.000 2.454 158 Q HA 0.412 4.752 4.340 0.000 0.000 0.255 158 Q C -0.102 175.925 176.000 0.045 0.000 1.034 158 Q CA -0.163 55.687 55.803 0.078 0.000 0.736 158 Q CB 2.150 30.929 28.738 0.069 0.000 1.210 158 Q HN 0.915 nan 8.270 nan 0.000 0.500 162 V N 1.304 121.232 119.914 0.023 0.000 2.334 162 V HA 0.824 4.944 4.120 0.000 0.000 0.281 162 V C 0.672 176.773 176.094 0.012 0.000 1.016 162 V CA 0.711 63.020 62.300 0.014 0.000 0.832 162 V CB 0.265 32.095 31.823 0.011 0.000 0.999 162 V HN 2.093 nan 8.190 nan 0.000 0.439 163 G N 3.819 112.618 108.800 -0.000 0.000 2.350 163 G HA2 0.255 4.215 3.960 0.000 0.000 0.304 163 G HA3 0.255 4.215 3.960 0.000 0.000 0.304 163 G C -2.071 172.815 174.900 -0.025 0.000 1.421 163 G CA -0.894 44.196 45.100 -0.017 0.000 0.934 163 G HN 0.463 nan 8.290 nan 0.000 0.632 164 D N -0.717 119.659 120.400 -0.040 0.000 2.229 164 D HA 0.571 5.211 4.640 0.000 0.000 0.249 164 D C -0.113 176.151 176.300 -0.061 0.000 1.027 164 D CA -0.191 53.784 54.000 -0.041 0.000 0.923 164 D CB 2.109 42.887 40.800 -0.036 0.000 1.174 164 D HN 0.307 nan 8.370 nan 0.000 0.443 165 V N 2.106 121.989 119.914 -0.051 0.000 2.326 165 V HA 0.238 4.358 4.120 0.000 0.000 0.281 165 V C 0.121 176.184 176.094 -0.052 0.000 1.015 165 V CA -0.761 61.501 62.300 -0.062 0.000 0.823 165 V CB 1.266 33.058 31.823 -0.052 0.000 1.009 165 V HN 0.312 nan 8.190 nan 0.000 0.436 166 K N 5.461 125.825 120.400 -0.059 0.000 2.213 166 K HA 0.782 5.102 4.320 0.000 0.000 0.270 166 K C -1.442 175.137 176.600 -0.034 0.000 1.002 166 K CA -0.533 55.730 56.287 -0.039 0.000 0.868 166 K CB 1.087 33.567 32.500 -0.033 0.000 1.093 166 K HN 0.601 nan 8.250 nan 0.000 0.454 167 L N 3.216 124.425 121.223 -0.022 0.000 2.410 167 L HA 0.474 4.814 4.340 0.000 0.000 0.270 167 L C -0.698 176.168 176.870 -0.007 0.000 0.983 167 L CA -0.760 54.070 54.840 -0.017 0.000 0.822 167 L CB 1.975 44.020 42.059 -0.023 0.000 1.285 167 L HN 0.630 nan 8.230 nan 0.000 0.409 168 E N 1.984 122.184 120.200 -0.000 0.000 2.292 168 E HA 0.769 5.119 4.350 0.000 0.000 0.272 168 E C -0.447 176.157 176.600 0.007 0.000 0.881 168 E CA 0.072 56.474 56.400 0.005 0.000 0.754 168 E CB 2.664 32.369 29.700 0.009 0.000 1.201 168 E HN 0.739 nan 8.360 nan 0.000 0.425 169 G N 1.999 110.802 108.800 0.006 0.000 2.240 169 G HA2 0.030 3.990 3.960 0.000 0.000 0.199 169 G HA3 0.030 3.990 3.960 0.000 0.000 0.199 169 G C -0.867 174.036 174.900 0.004 0.000 1.342 169 G CA -0.027 45.077 45.100 0.007 0.000 1.145 169 G HN 0.856 nan 8.290 nan 0.000 0.477 170 T N -2.197 112.359 114.554 0.003 0.000 2.906 170 T HA 0.988 5.338 4.350 0.000 0.000 0.295 170 T C -0.364 174.335 174.700 -0.001 0.000 1.061 170 T CA 0.550 62.651 62.100 0.001 0.000 1.000 170 T CB 1.800 70.670 68.868 0.003 0.000 1.103 170 T HN 2.455 nan 8.240 nan 0.000 0.486 171 A N 1.399 124.216 122.820 -0.004 0.000 2.549 171 A HA 0.648 4.968 4.320 0.000 0.000 0.297 171 A C 0.648 178.228 177.584 -0.007 0.000 1.061 171 A CA -0.726 51.307 52.037 -0.007 0.000 0.690 171 A CB 1.791 20.784 19.000 -0.012 0.000 1.287 171 A HN 0.686 nan 8.150 nan 0.000 0.402 172 Q N 0.071 119.867 119.800 -0.007 0.000 2.096 172 Q HA 0.157 4.497 4.340 0.000 0.000 0.197 172 Q C -0.062 175.932 176.000 -0.011 0.000 0.964 172 Q CA 1.506 57.305 55.803 -0.007 0.000 0.838 172 Q CB 0.040 28.775 28.738 -0.005 0.000 0.906 172 Q HN 0.721 nan 8.270 nan 0.000 0.444 173 I N -0.123 120.440 120.570 -0.013 0.000 2.498 173 I HA 0.476 4.646 4.170 0.000 0.000 0.290 173 I C -0.951 175.152 176.117 -0.024 0.000 1.032 173 I CA -0.932 60.357 61.300 -0.018 0.000 1.073 173 I CB 2.270 40.263 38.000 -0.012 0.000 1.251 173 I HN -0.190 nan 8.210 nan 0.000 0.426 174 A N 4.742 127.540 122.820 -0.037 0.000 2.375 174 A HA 0.855 5.175 4.320 0.000 0.000 0.291 174 A C -0.583 176.948 177.584 -0.088 0.000 1.160 174 A CA -0.546 51.459 52.037 -0.053 0.000 0.747 174 A CB 1.179 20.149 19.000 -0.050 0.000 1.170 174 A HN 0.768 nan 8.150 nan 0.000 0.458 175 A N 3.306 126.063 122.820 -0.105 0.000 2.253 175 A HA 0.676 4.996 4.320 0.000 0.000 0.316 175 A C -0.597 176.770 177.584 -0.362 0.000 1.327 175 A CA -0.249 51.661 52.037 -0.212 0.000 0.917 175 A CB -0.086 18.891 19.000 -0.038 0.000 1.162 175 A HN 0.822 nan 8.150 nan 0.000 0.535 176 L N 4.915 125.826 121.223 -0.520 0.000 2.318 176 L HA 0.407 4.747 4.340 0.000 0.000 0.277 176 L C -0.810 175.776 176.870 -0.473 0.000 1.008 176 L CA -0.466 54.154 54.840 -0.367 0.000 0.846 176 L CB 0.949 42.899 42.059 -0.182 0.000 1.220 176 L HN 0.651 nan 8.230 nan 0.000 0.423 177 H N 1.870 120.935 119.070 -0.009 0.000 2.762 177 H HA 0.318 4.874 4.556 0.000 0.000 0.310 177 H C -0.402 174.922 175.328 -0.006 0.000 1.004 177 H CA -0.558 55.485 56.048 -0.007 0.000 1.267 177 H CB 1.852 31.609 29.762 -0.008 0.000 1.437 177 H HN 0.507 nan 8.280 nan 0.000 0.498 178 S N 2.120 117.873 115.700 0.088 0.000 2.462 178 S HA 0.428 4.898 4.470 0.000 0.000 0.294 178 S C 0.633 175.263 174.600 0.049 0.000 1.144 178 S CA -0.877 57.353 58.200 0.050 0.000 1.088 178 S CB 2.263 65.478 63.200 0.024 0.000 1.009 178 S HN 0.617 nan 8.310 nan 0.000 0.484 179 K N 1.770 122.192 120.400 0.036 0.000 2.529 179 K HA 0.268 4.588 4.320 0.000 0.000 0.215 179 K C 1.144 177.753 176.600 0.016 0.000 1.286 179 K CA 0.148 56.450 56.287 0.025 0.000 0.997 179 K CB 0.779 33.292 32.500 0.021 0.000 1.063 179 K HN 0.708 nan 8.250 nan 0.000 0.590 180 G N 0.664 109.473 108.800 0.016 0.000 3.227 180 G HA2 0.379 4.339 3.960 0.000 0.000 0.171 180 G HA3 0.379 4.339 3.960 0.000 0.000 0.171 180 G C -0.790 174.116 174.900 0.010 0.000 1.463 180 G CA -0.256 44.851 45.100 0.012 0.000 1.016 180 G HN -0.069 nan 8.290 nan 0.000 0.594 181 V N 0.556 120.474 119.914 0.008 0.000 2.444 181 V HA 0.782 4.902 4.120 0.000 0.000 0.294 181 V C 0.530 176.626 176.094 0.003 0.000 1.022 181 V CA 0.512 62.816 62.300 0.006 0.000 0.850 181 V CB 0.353 32.179 31.823 0.005 0.000 0.992 181 V HN 1.590 nan 8.190 nan 0.000 0.426 182 G N 4.298 113.099 108.800 0.002 0.000 2.359 182 G HA2 0.079 4.039 3.960 0.000 0.000 0.314 182 G HA3 0.079 4.039 3.960 0.000 0.000 0.314 182 G C -1.793 173.106 174.900 -0.003 0.000 1.364 182 G CA -0.931 44.168 45.100 -0.003 0.000 0.978 182 G HN 0.511 nan 8.290 nan 0.000 0.615 183 N N -0.572 118.124 118.700 -0.007 0.000 2.417 183 N HA 0.623 5.363 4.740 0.000 0.000 0.300 183 N C -0.223 175.279 175.510 -0.013 0.000 1.102 183 N CA -0.523 52.523 53.050 -0.007 0.000 0.886 183 N CB 1.813 40.296 38.487 -0.007 0.000 1.203 183 N HN 0.503 nan 8.380 nan 0.000 0.496 184 I N 1.282 121.845 120.570 -0.012 0.000 2.306 184 I HA 0.146 4.316 4.170 0.000 0.000 0.288 184 I C 0.043 176.150 176.117 -0.016 0.000 1.036 184 I CA -0.276 61.012 61.300 -0.019 0.000 1.221 184 I CB 0.525 38.510 38.000 -0.025 0.000 1.385 184 I HN 0.252 nan 8.210 nan 0.000 0.472 185 E N 6.115 126.304 120.200 -0.018 0.000 2.079 185 E HA 0.395 4.745 4.350 0.000 0.000 0.252 185 E C 0.176 176.769 176.600 -0.012 0.000 0.992 185 E CA -0.202 56.190 56.400 -0.012 0.000 0.829 185 E CB 1.088 30.780 29.700 -0.012 0.000 1.158 185 E HN 0.719 nan 8.360 nan 0.000 0.435 186 A N 2.219 125.034 122.820 -0.009 0.000 2.676 186 A HA 0.325 4.645 4.320 0.000 0.000 0.297 186 A C 1.548 179.133 177.584 0.001 0.000 1.132 186 A CA -0.164 51.867 52.037 -0.008 0.000 0.972 186 A CB 0.282 19.272 19.000 -0.017 0.000 1.197 186 A HN 0.634 nan 8.150 nan 0.000 0.524 187 G N 0.563 109.366 108.800 0.004 0.000 2.443 187 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 187 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 187 G C 0.845 175.750 174.900 0.008 0.000 1.131 187 G CA 0.760 45.865 45.100 0.009 0.000 0.775 187 G HN 0.500 nan 8.290 nan 0.000 0.547 188 N N -0.195 118.508 118.700 0.004 0.000 2.251 188 N HA 0.134 4.874 4.740 0.000 0.000 0.217 188 N C -0.390 175.123 175.510 0.004 0.000 1.124 188 N CA -0.132 52.921 53.050 0.005 0.000 0.843 188 N CB 0.939 39.429 38.487 0.004 0.000 1.024 188 N HN 0.242 nan 8.380 nan 0.000 0.501 189 L N 1.555 122.780 121.223 0.003 0.000 2.283 189 L HA 0.337 4.677 4.340 0.000 0.000 0.281 189 L C -0.381 176.491 176.870 0.002 0.000 1.033 189 L CA -0.585 54.255 54.840 -0.000 0.000 0.848 189 L CB 0.343 42.398 42.059 -0.007 0.000 1.226 189 L HN -0.167 nan 8.230 nan 0.000 0.429 190 R N 4.434 124.936 120.500 0.004 0.000 2.288 190 R HA 0.629 4.969 4.340 0.000 0.000 0.330 190 R C -0.287 176.014 176.300 0.002 0.000 1.069 190 R CA 0.170 56.274 56.100 0.006 0.000 0.941 190 R CB 0.696 31.000 30.300 0.007 0.000 0.998 190 R HN 0.683 nan 8.270 nan 0.000 0.452 191 A N 2.316 125.137 122.820 0.001 0.000 2.374 191 A HA 0.371 4.691 4.320 0.000 0.000 0.317 191 A C 0.068 177.649 177.584 -0.005 0.000 1.094 191 A CA -0.900 51.133 52.037 -0.006 0.000 0.765 191 A CB 1.192 20.183 19.000 -0.015 0.000 1.268 191 A HN 0.635 nan 8.150 nan 0.000 0.438 192 N N 0.441 119.136 118.700 -0.008 0.000 2.173 192 N HA 0.071 4.811 4.740 0.000 0.000 0.184 192 N C 0.507 176.006 175.510 -0.017 0.000 1.025 192 N CA 1.597 54.642 53.050 -0.008 0.000 0.852 192 N CB -0.049 38.434 38.487 -0.007 0.000 0.998 192 N HN 0.812 nan 8.380 nan 0.000 0.427 193 A N 0.731 123.537 122.820 -0.022 0.000 2.343 193 A HA 0.640 4.960 4.320 0.000 0.000 0.316 193 A C -0.727 176.832 177.584 -0.042 0.000 1.104 193 A CA -0.459 51.559 52.037 -0.033 0.000 0.768 193 A CB 1.590 20.574 19.000 -0.026 0.000 1.213 193 A HN -0.091 nan 8.150 nan 0.000 0.456 194 V N 2.151 122.029 119.914 -0.060 0.000 2.604 194 V HA 0.494 4.614 4.120 0.000 0.000 0.305 194 V C -0.274 175.771 176.094 -0.081 0.000 1.043 194 V CA -0.559 61.698 62.300 -0.073 0.000 0.888 194 V CB 1.857 33.634 31.823 -0.077 0.000 0.995 194 V HN 0.919 nan 8.190 nan 0.000 0.429 195 E N 3.094 123.241 120.200 -0.087 0.000 2.186 195 E HA 0.670 5.020 4.350 0.000 0.000 0.255 195 E C -0.996 175.516 176.600 -0.147 0.000 0.881 195 E CA -0.398 55.959 56.400 -0.071 0.000 0.752 195 E CB 1.753 31.450 29.700 -0.005 0.000 1.176 195 E HN 0.821 nan 8.360 nan 0.000 0.421 196 A N 3.075 125.838 122.820 -0.095 0.000 2.343 196 A HA 0.622 4.942 4.320 0.000 0.000 0.316 196 A C -0.780 176.804 177.584 -0.001 0.000 1.104 196 A CA -0.600 51.376 52.037 -0.102 0.000 0.768 196 A CB 1.795 20.754 19.000 -0.068 0.000 1.213 196 A HN 0.367 nan 8.150 nan 0.000 0.456 197 S N 1.091 116.825 115.700 0.057 0.000 2.575 197 S HA 0.677 5.147 4.470 0.000 0.000 0.278 197 S C -0.693 173.963 174.600 0.093 0.000 1.139 197 S CA -0.023 58.251 58.200 0.123 0.000 0.954 197 S CB 1.107 64.444 63.200 0.229 0.000 1.054 197 S HN 1.642 nan 8.310 nan 0.000 0.483 198 S N 4.020 119.754 115.700 0.057 0.000 2.596 198 S HA 0.496 4.966 4.470 0.000 0.000 0.318 198 S C -0.052 174.568 174.600 0.035 0.000 1.097 198 S CA -0.724 57.501 58.200 0.041 0.000 1.080 198 S CB 1.411 64.628 63.200 0.028 0.000 0.991 198 S HN 0.790 nan 8.310 nan 0.000 0.471 199 Q N 2.148 121.968 119.800 0.033 0.000 2.214 199 Q HA 0.285 4.625 4.340 0.000 0.000 0.229 199 Q C 1.085 177.094 176.000 0.016 0.000 0.835 199 Q CA 0.065 55.881 55.803 0.022 0.000 0.953 199 Q CB 0.933 29.683 28.738 0.019 0.000 1.131 199 Q HN 0.849 nan 8.270 nan 0.000 0.501 200 G N 0.229 109.039 108.800 0.017 0.000 3.134 200 G HA2 0.441 4.401 3.960 0.000 0.000 0.158 200 G HA3 0.441 4.401 3.960 0.000 0.000 0.158 200 G C -0.778 174.129 174.900 0.011 0.000 1.334 200 G CA -0.255 44.853 45.100 0.013 0.000 1.001 200 G HN -0.010 nan 8.290 nan 0.000 0.600 201 V N 0.758 120.677 119.914 0.009 0.000 2.378 201 V HA 0.764 4.884 4.120 0.000 0.000 0.288 201 V C 0.564 176.662 176.094 0.007 0.000 1.016 201 V CA 0.544 62.849 62.300 0.008 0.000 0.840 201 V CB 0.166 31.992 31.823 0.006 0.000 0.994 201 V HN 1.531 nan 8.190 nan 0.000 0.431 202 G N 3.940 112.744 108.800 0.008 0.000 2.353 202 G HA2 0.229 4.189 3.960 0.000 0.000 0.308 202 G HA3 0.229 4.189 3.960 0.000 0.000 0.308 202 G C -2.046 172.859 174.900 0.008 0.000 1.418 202 G CA -0.867 44.237 45.100 0.006 0.000 0.966 202 G HN 0.474 nan 8.290 nan 0.000 0.638 203 D N -0.511 119.893 120.400 0.006 0.000 2.268 203 D HA 0.694 5.334 4.640 0.000 0.000 0.249 203 D C 0.064 176.368 176.300 0.007 0.000 1.008 203 D CA -0.137 53.868 54.000 0.008 0.000 0.939 203 D CB 1.977 42.781 40.800 0.007 0.000 1.170 203 D HN 0.426 nan 8.370 nan 0.000 0.468 204 I N 0.845 121.422 120.570 0.012 0.000 2.418 204 I HA 0.188 4.358 4.170 0.000 0.000 0.287 204 I C -0.264 175.865 176.117 0.020 0.000 1.008 204 I CA -0.420 60.885 61.300 0.009 0.000 1.104 204 I CB 1.825 39.827 38.000 0.003 0.000 1.264 204 I HN -0.018 nan 8.210 nan 0.000 0.438 205 T N 5.363 119.925 114.554 0.013 0.000 2.771 205 T HA 0.559 4.909 4.350 0.000 0.000 0.281 205 T C -0.262 174.452 174.700 0.024 0.000 0.982 205 T CA -0.495 61.618 62.100 0.021 0.000 0.978 205 T CB 1.017 69.890 68.868 0.009 0.000 0.930 205 T HN 0.811 nan 8.240 nan 0.000 0.447 206 C N 1.882 121.212 119.300 0.050 0.000 3.335 206 C HA 0.882 5.342 4.460 0.000 0.000 0.356 206 C C -1.223 173.810 174.990 0.073 0.000 1.570 206 C CA -1.047 57.998 59.018 0.044 0.000 1.271 206 C CB 1.474 29.231 27.740 0.028 0.000 1.873 206 C HN 0.692 nan 8.230 nan 0.000 0.439 207 N N 0.406 119.140 118.700 0.057 0.000 2.571 207 N HA 0.598 5.338 4.740 0.000 0.000 0.286 207 N C -1.235 174.305 175.510 0.049 0.000 1.138 207 N CA 0.250 53.339 53.050 0.065 0.000 0.859 207 N CB 1.800 40.308 38.487 0.036 0.000 1.414 207 N HN 1.283 nan 8.380 nan 0.000 0.529 208 A N 2.314 125.177 122.820 0.072 0.000 2.291 208 A HA 0.455 4.776 4.320 0.000 0.000 0.311 208 A C 1.108 178.715 177.584 0.039 0.000 1.224 208 A CA -0.304 51.748 52.037 0.024 0.000 0.821 208 A CB 0.423 19.399 19.000 -0.039 0.000 1.172 208 A HN 0.667 nan 8.150 nan 0.000 0.494 209 T N -0.683 113.883 114.554 0.020 0.000 3.009 209 T HA 0.067 4.417 4.350 0.000 0.000 0.258 209 T C 0.973 175.681 174.700 0.014 0.000 1.063 209 T CA 1.430 63.543 62.100 0.023 0.000 1.139 209 T CB -0.043 68.834 68.868 0.016 0.000 0.890 209 T HN 0.616 nan 8.240 nan 0.000 0.471 210 E N 0.935 121.135 120.200 -0.001 0.000 2.306 210 E HA 0.223 4.573 4.350 0.000 0.000 0.201 210 E C 0.462 177.050 176.600 -0.021 0.000 0.874 210 E CA 0.339 56.735 56.400 -0.007 0.000 0.972 210 E CB 0.884 30.579 29.700 -0.008 0.000 0.957 210 E HN 0.568 nan 8.360 nan 0.000 0.492 211 S N 0.135 115.812 115.700 -0.039 0.000 2.541 211 S HA 0.636 5.106 4.470 0.000 0.000 0.271 211 S C -1.031 173.505 174.600 -0.106 0.000 1.133 211 S CA -0.910 57.252 58.200 -0.064 0.000 0.876 211 S CB 2.075 65.247 63.200 -0.048 0.000 1.105 211 S HN 0.170 nan 8.310 nan 0.000 0.470 212 I N 1.625 122.100 120.570 -0.160 0.000 2.571 212 I HA 0.468 4.638 4.170 0.000 0.000 0.289 212 I C -1.906 174.104 176.117 -0.177 0.000 1.115 212 I CA -0.306 60.861 61.300 -0.222 0.000 1.045 212 I CB 1.753 39.486 38.000 -0.445 0.000 1.238 212 I HN 0.821 nan 8.210 nan 0.000 0.424 213 D N 7.350 127.677 120.400 -0.122 0.000 2.414 213 D HA 0.626 5.266 4.640 0.000 0.000 0.232 213 D C -1.075 175.181 176.300 -0.073 0.000 1.070 213 D CA -0.049 53.904 54.000 -0.078 0.000 0.839 213 D CB 1.853 42.630 40.800 -0.038 0.000 1.079 213 D HN 0.605 nan 8.370 nan 0.000 0.521 214 A N 2.436 125.214 122.820 -0.071 0.000 2.356 214 A HA 0.786 5.106 4.320 0.000 0.000 0.310 214 A C -1.028 176.553 177.584 -0.006 0.000 1.075 214 A CA -0.652 51.360 52.037 -0.041 0.000 0.746 214 A CB 1.657 20.623 19.000 -0.057 0.000 1.221 214 A HN 0.521 nan 8.150 nan 0.000 0.443 215 A N 2.183 125.012 122.820 0.015 0.000 2.375 215 A HA 0.610 4.930 4.320 0.000 0.000 0.291 215 A C -0.915 176.686 177.584 0.029 0.000 1.160 215 A CA -0.360 51.691 52.037 0.023 0.000 0.747 215 A CB 0.966 19.983 19.000 0.028 0.000 1.170 215 A HN 1.053 nan 8.150 nan 0.000 0.458 216 V N 4.266 124.195 119.914 0.026 0.000 2.385 216 V HA 0.343 4.463 4.120 0.000 0.000 0.269 216 V C 0.828 176.934 176.094 0.021 0.000 1.043 216 V CA 0.020 62.335 62.300 0.026 0.000 0.906 216 V CB 0.762 32.601 31.823 0.026 0.000 0.995 216 V HN 0.967 nan 8.190 nan 0.000 0.467 217 R N 3.151 123.663 120.500 0.021 0.000 2.541 217 R HA 0.319 4.659 4.340 0.000 0.000 0.332 217 R C 0.701 177.009 176.300 0.014 0.000 0.951 217 R CA 0.313 56.422 56.100 0.016 0.000 1.136 217 R CB 1.646 31.956 30.300 0.015 0.000 1.449 217 R HN 0.761 nan 8.270 nan 0.000 0.531 218 G N 0.359 109.168 108.800 0.015 0.000 3.291 218 G HA2 0.380 4.340 3.960 0.000 0.000 0.173 218 G HA3 0.380 4.340 3.960 0.000 0.000 0.173 218 G C -1.024 173.883 174.900 0.011 0.000 1.099 218 G CA -0.156 44.951 45.100 0.012 0.000 0.794 218 G HN -0.074 nan 8.290 nan 0.000 0.651 219 V N 1.181 121.101 119.914 0.010 0.000 2.313 219 V HA 0.752 4.872 4.120 0.000 0.000 0.278 219 V C 0.599 176.699 176.094 0.010 0.000 1.017 219 V CA 0.550 62.855 62.300 0.009 0.000 0.823 219 V CB -0.063 31.765 31.823 0.007 0.000 1.010 219 V HN 1.637 nan 8.190 nan 0.000 0.443 220 G N 3.640 112.447 108.800 0.011 0.000 2.359 220 G HA2 0.317 4.277 3.960 0.000 0.000 0.314 220 G HA3 0.317 4.277 3.960 0.000 0.000 0.314 220 G C -0.987 173.923 174.900 0.015 0.000 1.364 220 G CA -0.522 44.585 45.100 0.012 0.000 0.978 220 G HN 0.597 nan 8.290 nan 0.000 0.615 221 S N -1.057 114.653 115.700 0.017 0.000 2.600 221 S HA 0.805 5.275 4.470 0.000 0.000 0.300 221 S C -0.289 174.330 174.600 0.031 0.000 1.087 221 S CA -0.633 57.581 58.200 0.023 0.000 0.965 221 S CB 1.640 64.850 63.200 0.017 0.000 1.089 221 S HN 0.647 nan 8.310 nan 0.000 0.496 222 I N 2.003 122.602 120.570 0.048 0.000 2.355 222 I HA 0.374 4.544 4.170 0.000 0.000 0.288 222 I C -0.461 175.719 176.117 0.105 0.000 0.999 222 I CA -0.399 60.944 61.300 0.072 0.000 1.163 222 I CB 1.293 39.338 38.000 0.076 0.000 1.316 222 I HN 0.306 nan 8.210 nan 0.000 0.454 223 K N 6.922 127.372 120.400 0.084 0.000 2.274 223 K HA 0.506 4.826 4.320 0.000 0.000 0.262 223 K C -1.415 175.248 176.600 0.105 0.000 0.961 223 K CA -0.732 55.581 56.287 0.044 0.000 0.833 223 K CB 1.853 34.348 32.500 -0.008 0.000 1.102 223 K HN 0.476 nan 8.250 nan 0.000 0.436 224 Y N -0.162 120.132 120.300 -0.010 0.000 2.425 224 Y HA 0.501 5.051 4.550 -0.000 0.000 0.344 224 Y C -0.563 175.332 175.900 -0.009 0.000 0.969 224 Y CA -1.318 56.775 58.100 -0.011 0.000 1.052 224 Y CB 1.077 39.530 38.460 -0.012 0.000 1.215 224 Y HN 0.231 nan 8.280 nan 0.000 0.451 225 K N 2.405 122.851 120.400 0.077 0.000 2.090 225 K HA 0.695 5.015 4.320 0.000 0.000 0.250 225 K C 0.103 176.772 176.600 0.116 0.000 1.004 225 K CA -0.075 56.227 56.287 0.026 0.000 0.919 225 K CB 0.978 33.490 32.500 0.020 0.000 1.045 225 K HN 1.196 nan 8.250 nan 0.000 0.471 226 G N -0.113 108.729 108.800 0.069 0.000 2.592 226 G HA2 -0.174 3.786 3.960 0.000 0.000 0.684 226 G HA3 -0.174 3.786 3.960 0.000 0.000 0.684 226 G C -0.812 174.153 174.900 0.109 0.000 1.291 226 G CA -0.864 44.289 45.100 0.088 0.000 0.891 226 G HN 0.387 nan 8.290 nan 0.000 0.544 227 S N 2.544 118.296 115.700 0.087 0.000 2.078 227 S HA 0.489 4.959 4.470 0.000 0.000 0.168 227 S C -2.010 172.635 174.600 0.074 0.000 1.542 227 S CA -0.438 57.813 58.200 0.085 0.000 1.223 227 S CB 1.252 64.481 63.200 0.048 0.000 1.152 227 S HN 0.761 nan 8.310 nan 0.000 0.452 228 P HA 0.121 nan 4.420 nan 0.000 0.268 228 P C 0.636 177.948 177.300 0.021 0.000 1.204 228 P CA 0.021 63.138 63.100 0.030 0.000 0.768 228 P CB 0.790 32.477 31.700 -0.022 0.000 0.842 229 T N 1.962 116.520 114.554 0.007 0.000 2.746 229 T HA 0.011 4.361 4.350 0.000 0.000 0.267 229 T C 1.097 175.795 174.700 -0.003 0.000 1.039 229 T CA 1.082 63.185 62.100 0.005 0.000 1.142 229 T CB -0.121 68.748 68.868 0.001 0.000 0.866 229 T HN 0.363 nan 8.240 nan 0.000 0.444 230 I N 2.327 122.886 120.570 -0.018 0.000 2.433 230 I HA 0.442 4.612 4.170 0.000 0.000 0.292 230 I C -0.450 175.635 176.117 -0.053 0.000 1.001 230 I CA -0.914 60.370 61.300 -0.027 0.000 1.119 230 I CB 1.781 39.765 38.000 -0.026 0.000 1.289 230 I HN 0.236 nan 8.210 nan 0.000 0.438 231 K N 2.742 123.112 120.400 -0.051 0.000 2.498 231 K HA 0.653 4.973 4.320 0.000 0.000 0.254 231 K C -1.200 175.365 176.600 -0.059 0.000 0.933 231 K CA -0.688 55.547 56.287 -0.087 0.000 0.806 231 K CB 2.530 34.963 32.500 -0.111 0.000 1.301 231 K HN 0.376 nan 8.250 nan 0.000 0.432 232 S N 3.857 119.515 115.700 -0.070 0.000 2.707 232 S HA 0.465 4.935 4.470 0.000 0.000 0.312 232 S C -1.056 173.518 174.600 -0.043 0.000 1.116 232 S CA -0.803 57.372 58.200 -0.042 0.000 1.078 232 S CB 0.174 63.355 63.200 -0.033 0.000 0.997 232 S HN 0.572 nan 8.310 nan 0.000 0.477 233 L N 3.525 124.735 121.223 -0.022 0.000 2.325 233 L HA 0.657 4.997 4.340 0.000 0.000 0.281 233 L C 0.011 176.883 176.870 0.003 0.000 1.004 233 L CA -0.623 54.213 54.840 -0.008 0.000 0.823 233 L CB 1.926 43.993 42.059 0.014 0.000 1.236 233 L HN 0.517 nan 8.230 nan 0.000 0.415 234 S N 2.839 118.543 115.700 0.006 0.000 2.500 234 S HA 0.734 5.204 4.470 0.000 0.000 0.301 234 S C -0.948 173.660 174.600 0.014 0.000 1.092 234 S CA -0.614 57.591 58.200 0.008 0.000 1.030 234 S CB 1.629 64.832 63.200 0.006 0.000 1.031 234 S HN 0.624 nan 8.310 nan 0.000 0.483 235 K N 2.772 123.180 120.400 0.013 0.000 2.535 235 K HA 0.508 4.828 4.320 0.000 0.000 0.251 235 K C -1.591 175.016 176.600 0.011 0.000 0.942 235 K CA -0.455 55.840 56.287 0.014 0.000 0.798 235 K CB 1.310 33.820 32.500 0.017 0.000 1.267 235 K HN 0.445 nan 8.250 nan 0.000 0.434 236 K N 3.097 123.504 120.400 0.011 0.000 3.072 236 K HA 0.386 4.706 4.320 0.000 0.000 0.216 236 K C -1.344 175.261 176.600 0.009 0.000 1.253 236 K CA -0.215 56.077 56.287 0.009 0.000 0.891 236 K CB 0.730 33.234 32.500 0.006 0.000 1.224 236 K HN 0.889 nan 8.250 nan 0.000 0.570 237 G N 0.033 108.839 108.800 0.010 0.000 2.490 237 G HA2 0.352 4.312 3.960 0.000 0.000 0.308 237 G HA3 0.352 4.312 3.960 0.000 0.000 0.308 237 G C -1.680 173.226 174.900 0.010 0.000 1.286 237 G CA -0.498 44.608 45.100 0.010 0.000 0.825 237 G HN 0.015 nan 8.290 nan 0.000 0.479 238 V N 1.315 121.235 119.914 0.010 0.000 2.293 238 V HA 0.807 4.927 4.120 0.000 0.000 0.275 238 V C 0.777 176.877 176.094 0.010 0.000 1.021 238 V CA 0.762 63.067 62.300 0.009 0.000 0.815 238 V CB -0.045 31.782 31.823 0.007 0.000 1.025 238 V HN 2.018 nan 8.190 nan 0.000 0.448 239 G N 3.106 111.912 108.800 0.011 0.000 2.350 239 G HA2 0.410 4.370 3.960 0.000 0.000 0.282 239 G HA3 0.410 4.370 3.960 0.000 0.000 0.282 239 G C -0.827 174.083 174.900 0.016 0.000 1.314 239 G CA 0.194 45.301 45.100 0.012 0.000 0.915 239 G HN 0.713 nan 8.290 nan 0.000 0.499 240 T N -1.267 113.298 114.554 0.019 0.000 2.778 240 T HA 0.707 5.057 4.350 0.000 0.000 0.293 240 T C -1.355 173.369 174.700 0.040 0.000 1.144 240 T CA -0.512 61.603 62.100 0.025 0.000 1.010 240 T CB 1.405 70.284 68.868 0.017 0.000 1.325 240 T HN 0.758 nan 8.240 nan 0.000 0.515 241 I N 2.389 122.993 120.570 0.056 0.000 2.389 241 I HA 0.542 4.712 4.170 0.000 0.000 0.288 241 I C -0.275 175.896 176.117 0.091 0.000 0.999 241 I CA -0.663 60.699 61.300 0.104 0.000 1.129 241 I CB 1.676 39.752 38.000 0.127 0.000 1.288 241 I HN 0.339 nan 8.210 nan 0.000 0.444 242 K N 4.522 124.950 120.400 0.046 0.000 2.468 242 K HA 0.363 4.683 4.320 0.000 0.000 0.252 242 K C -1.110 175.255 176.600 -0.391 0.000 0.932 242 K CA -0.819 55.413 56.287 -0.092 0.000 0.794 242 K CB 1.916 34.372 32.500 -0.074 0.000 1.241 242 K HN 0.462 nan 8.250 nan 0.000 0.428 243 N N 4.192 122.552 118.700 -0.567 0.000 2.422 243 N HA 0.262 5.002 4.740 0.000 0.000 0.264 243 N C -0.507 174.749 175.510 -0.423 0.000 1.063 243 N CA -0.329 52.169 53.050 -0.919 0.000 0.959 243 N CB 0.240 38.331 38.487 -0.660 0.000 1.087 243 N HN 0.558 nan 8.380 nan 0.000 0.483 244 I N 0.000 120.360 120.570 -0.350 0.000 2.984 244 I HA 0.000 4.170 4.170 0.000 0.000 0.288 244 I CA 0.000 61.195 61.300 -0.175 0.000 1.566 244 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494