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 1k0m_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEGVDET DATA SEQUENCE SAEDEGVSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKAL 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.134 177.300 -0.276 0.000 1.155 6 P CA 0.000 62.949 63.100 -0.252 0.000 0.800 6 P CB 0.000 31.352 31.700 -0.579 0.000 0.726 7 Q N 0.543 120.234 119.800 -0.183 0.000 2.315 7 Q HA 0.324 4.693 4.340 0.048 0.000 0.289 7 Q C -0.508 175.406 176.000 -0.143 0.000 1.044 7 Q CA 0.285 56.019 55.803 -0.115 0.000 0.920 7 Q CB 0.889 29.595 28.738 -0.053 0.000 1.214 7 Q HN 0.226 nan 8.270 nan 0.000 0.392 8 V N 2.982 122.870 119.914 -0.044 0.000 2.483 8 V HA 0.314 4.463 4.120 0.048 0.000 0.297 8 V C -0.482 175.655 176.094 0.072 0.000 1.027 8 V CA -0.588 61.737 62.300 0.042 0.000 0.855 8 V CB 1.775 33.656 31.823 0.097 0.000 0.995 8 V HN 0.729 nan 8.190 nan 0.000 0.424 9 E N 3.914 124.163 120.200 0.081 0.000 2.260 9 E HA 0.475 4.854 4.350 0.048 0.000 0.266 9 E C -1.467 175.097 176.600 -0.060 0.000 0.887 9 E CA -0.851 55.525 56.400 -0.041 0.000 0.777 9 E CB 2.931 32.594 29.700 -0.061 0.000 1.205 9 E HN 0.484 nan 8.360 nan 0.000 0.414 10 L N 3.894 125.005 121.223 -0.187 0.000 2.272 10 L HA 0.486 4.855 4.340 0.048 0.000 0.289 10 L C -1.612 175.001 176.870 -0.429 0.000 1.032 10 L CA -0.113 54.619 54.840 -0.181 0.000 0.810 10 L CB 0.186 42.176 42.059 -0.116 0.000 1.205 10 L HN 0.395 nan 8.230 nan 0.000 0.422 11 F N 5.363 125.047 119.950 -0.444 0.000 2.427 11 F HA 0.642 5.197 4.527 0.047 0.000 0.346 11 F C 0.126 175.732 175.800 -0.324 0.000 1.120 11 F CA -0.579 57.106 58.000 -0.524 0.000 1.033 11 F CB 1.833 40.095 39.000 -1.229 0.000 1.126 11 F HN 0.392 nan 8.300 nan 0.000 0.462 12 V N 0.429 120.327 119.914 -0.027 0.000 2.962 12 V HA 0.547 4.696 4.120 0.048 0.000 0.313 12 V C -0.592 175.549 176.094 0.078 0.000 1.099 12 V CA -1.476 60.847 62.300 0.039 0.000 0.971 12 V CB 1.763 33.607 31.823 0.035 0.000 1.028 12 V HN 0.711 nan 8.190 nan 0.000 0.430 13 K N 2.424 122.888 120.400 0.106 0.000 2.451 13 K HA 0.550 4.899 4.320 0.048 0.000 0.280 13 K C 0.362 177.019 176.600 0.095 0.000 1.020 13 K CA 0.428 56.780 56.287 0.108 0.000 1.008 13 K CB 0.735 33.305 32.500 0.116 0.000 0.917 13 K HN 1.230 nan 8.250 nan 0.000 0.478 14 A N 3.510 126.381 122.820 0.085 0.000 2.332 14 A HA 0.429 4.778 4.320 0.048 0.000 0.258 14 A C 0.557 178.188 177.584 0.080 0.000 1.087 14 A CA 0.052 52.134 52.037 0.075 0.000 0.802 14 A CB 0.647 19.686 19.000 0.065 0.000 1.042 14 A HN 0.921 nan 8.150 nan 0.000 0.489 15 G N -0.585 108.262 108.800 0.078 0.000 2.509 15 G HA2 0.367 4.356 3.960 0.048 0.000 0.269 15 G HA3 0.367 4.356 3.960 0.048 0.000 0.269 15 G C 1.317 176.257 174.900 0.068 0.000 1.416 15 G CA 0.500 45.648 45.100 0.081 0.000 1.052 15 G HN 1.395 nan 8.290 nan 0.000 0.542 16 S N -0.183 115.558 115.700 0.068 0.000 2.400 16 S HA -0.193 4.306 4.470 0.048 0.000 0.232 16 S C 1.473 176.103 174.600 0.049 0.000 1.025 16 S CA 2.034 60.269 58.200 0.059 0.000 0.993 16 S CB -0.295 62.942 63.200 0.061 0.000 0.808 16 S HN 0.656 nan 8.310 nan 0.000 0.478 17 D N 0.157 120.586 120.400 0.048 0.000 2.340 17 D HA 0.270 4.939 4.640 0.048 0.000 0.217 17 D C 1.376 177.700 176.300 0.039 0.000 1.081 17 D CA 0.473 54.497 54.000 0.040 0.000 0.842 17 D CB -0.641 40.182 40.800 0.037 0.000 0.934 17 D HN 0.575 nan 8.370 nan 0.000 0.511 18 G N -0.408 108.418 108.800 0.044 0.000 2.168 18 G HA2 -0.281 3.708 3.960 0.048 0.000 0.263 18 G HA3 -0.281 3.708 3.960 0.048 0.000 0.263 18 G C 0.913 175.838 174.900 0.042 0.000 0.977 18 G CA 0.627 45.754 45.100 0.044 0.000 0.659 18 G HN 0.867 nan 8.290 nan 0.000 0.533 19 A N -0.324 122.520 122.820 0.040 0.000 1.971 19 A HA 0.597 4.946 4.320 0.048 0.000 0.200 19 A C 1.271 178.876 177.584 0.035 0.000 1.658 19 A CA 1.387 53.444 52.037 0.033 0.000 0.962 19 A CB 0.102 19.118 19.000 0.027 0.000 1.053 19 A HN 0.920 nan 8.150 nan 0.000 0.533 20 K N 0.595 121.022 120.400 0.045 0.000 2.180 20 K HA 0.450 4.798 4.320 0.048 0.000 0.251 20 K C -0.632 176.009 176.600 0.067 0.000 1.014 20 K CA -0.393 55.927 56.287 0.055 0.000 0.913 20 K CB 0.620 33.157 32.500 0.061 0.000 1.008 20 K HN 0.274 nan 8.250 nan 0.000 0.490 21 I N 1.715 122.336 120.570 0.084 0.000 2.618 21 I HA 0.005 4.203 4.170 0.048 0.000 0.284 21 I C 1.019 177.203 176.117 0.113 0.000 1.146 21 I CA 0.031 61.394 61.300 0.104 0.000 1.425 21 I CB 0.491 38.579 38.000 0.146 0.000 1.383 21 I HN 0.783 nan 8.210 nan 0.000 0.562 22 G N 5.126 113.995 108.800 0.115 0.000 2.572 22 G HA2 0.008 3.997 3.960 0.048 0.000 0.261 22 G HA3 0.008 3.997 3.960 0.048 0.000 0.261 22 G C -0.011 174.979 174.900 0.150 0.000 1.197 22 G CA -0.576 44.599 45.100 0.125 0.000 0.870 22 G HN 0.791 nan 8.290 nan 0.000 0.548 23 N N -0.829 117.970 118.700 0.166 0.000 2.411 23 N HA 0.071 4.840 4.740 0.048 0.000 0.265 23 N C -1.016 174.619 175.510 0.208 0.000 1.266 23 N CA 0.443 53.615 53.050 0.204 0.000 0.889 23 N CB 0.373 39.012 38.487 0.253 0.000 1.069 23 N HN 0.421 nan 8.380 nan 0.000 0.476 24 C N 7.310 126.732 119.300 0.203 0.000 3.101 24 C HA 0.214 4.703 4.460 0.048 0.000 0.401 24 C C -1.941 173.122 174.990 0.123 0.000 1.075 24 C CA -1.016 58.134 59.018 0.220 0.000 1.281 24 C CB 1.084 28.971 27.740 0.245 0.000 1.667 24 C HN 0.642 nan 8.230 nan 0.000 0.517 25 P HA -0.009 nan 4.420 nan 0.000 0.223 25 P C 1.261 178.340 177.300 -0.368 0.000 1.151 25 P CA 1.309 64.233 63.100 -0.294 0.000 0.787 25 P CB 0.001 31.341 31.700 -0.600 0.000 0.788 26 F N 0.513 120.483 119.950 0.032 0.000 2.206 26 F HA -0.057 4.501 4.527 0.052 0.000 0.298 26 F C 2.613 178.455 175.800 0.070 0.000 1.090 26 F CA 1.148 59.174 58.000 0.043 0.000 1.323 26 F CB -1.443 37.589 39.000 0.053 0.000 1.028 26 F HN -0.122 nan 8.300 nan 0.000 0.492 27 S N -0.356 115.494 115.700 0.250 0.000 2.356 27 S HA -0.267 4.232 4.470 0.048 0.000 0.223 27 S C 2.033 176.758 174.600 0.208 0.000 1.032 27 S CA 1.416 59.737 58.200 0.203 0.000 1.005 27 S CB -0.462 62.853 63.200 0.192 0.000 0.867 27 S HN 0.455 nan 8.310 nan 0.000 0.449 28 Q N 1.120 121.019 119.800 0.164 0.000 2.079 28 Q HA -0.103 4.266 4.340 0.048 0.000 0.200 28 Q C 2.338 178.405 176.000 0.111 0.000 0.974 28 Q CA 1.054 56.949 55.803 0.154 0.000 0.840 28 Q CB -0.091 28.692 28.738 0.075 0.000 0.898 28 Q HN 0.432 nan 8.270 nan 0.000 0.430 29 R N 0.147 120.675 120.500 0.047 0.000 2.094 29 R HA -0.183 4.186 4.340 0.048 0.000 0.239 29 R C 2.226 178.564 176.300 0.064 0.000 1.137 29 R CA 1.791 57.903 56.100 0.020 0.000 0.943 29 R CB -0.368 29.923 30.300 -0.015 0.000 0.850 29 R HN 0.349 nan 8.270 nan 0.000 0.433 30 L N -0.303 120.983 121.223 0.105 0.000 2.093 30 L HA -0.135 4.233 4.340 0.048 0.000 0.208 30 L C 2.466 179.403 176.870 0.113 0.000 1.085 30 L CA 1.143 56.034 54.840 0.084 0.000 0.755 30 L CB -0.506 41.605 42.059 0.085 0.000 0.904 30 L HN 0.291 nan 8.230 nan 0.000 0.435 31 F N 0.583 120.541 119.950 0.012 0.000 2.095 31 F HA -0.328 4.229 4.527 0.049 0.000 0.298 31 F C 2.626 178.478 175.800 0.086 0.000 1.104 31 F CA 1.278 59.319 58.000 0.069 0.000 1.232 31 F CB 0.073 39.170 39.000 0.161 0.000 0.987 31 F HN 0.009 nan 8.300 nan 0.000 0.475 32 M N -0.307 119.411 119.600 0.196 0.000 2.117 32 M HA -0.235 4.274 4.480 0.048 0.000 0.262 32 M C 1.976 178.302 176.300 0.043 0.000 1.065 32 M CA 1.406 56.733 55.300 0.044 0.000 1.114 32 M CB -0.571 31.989 32.600 -0.065 0.000 1.361 32 M HN 0.062 nan 8.290 nan 0.000 0.408 33 V N 0.866 120.785 119.914 0.008 0.000 2.287 33 V HA -0.273 3.876 4.120 0.048 0.000 0.248 33 V C 2.307 178.359 176.094 -0.070 0.000 1.053 33 V CA 1.757 64.035 62.300 -0.036 0.000 1.027 33 V CB -0.669 31.124 31.823 -0.049 0.000 0.646 33 V HN 0.451 nan 8.190 nan 0.000 0.447 34 L N -1.352 119.760 121.223 -0.185 0.000 2.017 34 L HA -0.223 4.146 4.340 0.048 0.000 0.208 34 L C 2.455 179.194 176.870 -0.219 0.000 1.073 34 L CA 1.966 56.517 54.840 -0.481 0.000 0.745 34 L CB -0.622 40.694 42.059 -1.237 0.000 0.894 34 L HN 0.508 nan 8.230 nan 0.000 0.432 35 W N 0.992 122.208 121.300 -0.139 0.000 2.335 35 W HA -0.197 4.499 4.660 0.059 0.000 0.311 35 W C 2.246 178.811 176.519 0.077 0.000 1.213 35 W CA 1.476 58.922 57.345 0.168 0.000 1.274 35 W CB -0.520 29.049 29.460 0.181 0.000 1.148 35 W HN 0.098 nan 8.180 nan 0.000 0.498 36 L N 0.744 122.138 121.223 0.285 0.000 2.201 36 L HA -0.207 4.162 4.340 0.048 0.000 0.212 36 L C 2.527 179.480 176.870 0.138 0.000 1.105 36 L CA 1.040 55.967 54.840 0.144 0.000 0.775 36 L CB -0.747 41.317 42.059 0.008 0.000 0.913 36 L HN -0.251 nan 8.230 nan 0.000 0.440 37 K N 0.136 120.598 120.400 0.104 0.000 2.217 37 K HA 0.003 4.352 4.320 0.048 0.000 0.202 37 K C 1.560 178.303 176.600 0.240 0.000 1.051 37 K CA 0.998 57.346 56.287 0.103 0.000 0.952 37 K CB -0.255 32.204 32.500 -0.068 0.000 0.736 37 K HN 0.409 nan 8.250 nan 0.000 0.453 38 G N 1.158 110.105 108.800 0.246 0.000 2.179 38 G HA2 -0.249 3.740 3.960 0.048 0.000 0.260 38 G HA3 -0.249 3.740 3.960 0.048 0.000 0.260 38 G C 0.265 175.347 174.900 0.302 0.000 0.977 38 G CA 0.416 45.678 45.100 0.272 0.000 0.641 38 G HN 0.242 nan 8.290 nan 0.000 0.533 39 V N 1.266 121.345 119.914 0.275 0.000 2.924 39 V HA 0.547 4.696 4.120 0.048 0.000 0.305 39 V C 1.072 177.340 176.094 0.290 0.000 1.073 39 V CA 0.834 63.288 62.300 0.257 0.000 1.098 39 V CB 1.113 32.934 31.823 -0.005 0.000 1.000 39 V HN 0.379 nan 8.190 nan 0.000 0.484 40 T N 8.107 122.784 114.554 0.205 0.000 2.814 40 T HA 0.486 4.864 4.350 0.048 0.000 0.297 40 T C -0.570 174.238 174.700 0.181 0.000 0.956 40 T CA 0.389 62.561 62.100 0.120 0.000 1.123 40 T CB -0.230 68.661 68.868 0.039 0.000 0.902 40 T HN 0.621 nan 8.240 nan 0.000 0.528 41 F N 0.854 120.754 119.950 -0.082 0.000 2.668 41 F HA 0.693 5.252 4.527 0.053 0.000 0.309 41 F C -0.948 174.757 175.800 -0.157 0.000 1.117 41 F CA -1.477 56.460 58.000 -0.105 0.000 0.951 41 F CB 1.385 40.333 39.000 -0.087 0.000 1.323 41 F HN 0.162 nan 8.300 nan 0.000 0.451 42 N N 1.016 119.633 118.700 -0.138 0.000 2.443 42 N HA 0.635 5.403 4.740 0.048 0.000 0.295 42 N C -1.364 173.996 175.510 -0.249 0.000 1.076 42 N CA -0.617 52.266 53.050 -0.278 0.000 0.919 42 N CB 2.379 40.721 38.487 -0.242 0.000 1.176 42 N HN 0.548 nan 8.380 nan 0.000 0.487 43 V N 1.068 120.757 119.914 -0.374 0.000 2.495 43 V HA 0.545 4.694 4.120 0.048 0.000 0.298 43 V C -0.057 175.803 176.094 -0.389 0.000 1.031 43 V CA -0.463 61.589 62.300 -0.414 0.000 0.871 43 V CB 1.755 33.221 31.823 -0.595 0.000 0.988 43 V HN 0.623 nan 8.190 nan 0.000 0.432 44 T N 2.706 116.988 114.554 -0.452 0.000 2.886 44 T HA 0.565 4.943 4.350 0.048 0.000 0.292 44 T C 0.001 174.575 174.700 -0.211 0.000 1.012 44 T CA -0.531 61.351 62.100 -0.364 0.000 0.982 44 T CB 1.827 70.345 68.868 -0.584 0.000 1.018 44 T HN 0.890 nan 8.240 nan 0.000 0.451 45 T N -0.399 114.106 114.554 -0.081 0.000 2.934 45 T HA 0.749 5.128 4.350 0.048 0.000 0.283 45 T C -0.439 174.304 174.700 0.072 0.000 1.005 45 T CA -0.696 61.406 62.100 0.004 0.000 1.041 45 T CB 1.043 69.920 68.868 0.016 0.000 1.042 45 T HN 0.307 nan 8.240 nan 0.000 0.505 46 V N 2.343 122.317 119.914 0.101 0.000 2.443 46 V HA 0.338 4.487 4.120 0.048 0.000 0.293 46 V C -0.547 175.606 176.094 0.098 0.000 1.021 46 V CA -0.926 61.452 62.300 0.129 0.000 0.848 46 V CB 1.508 33.440 31.823 0.183 0.000 0.998 46 V HN 1.039 nan 8.190 nan 0.000 0.424 47 D N 3.578 124.027 120.400 0.082 0.000 2.336 47 D HA 0.098 4.766 4.640 0.048 0.000 0.249 47 D C 1.511 177.850 176.300 0.065 0.000 1.213 47 D CA 0.228 54.269 54.000 0.067 0.000 0.870 47 D CB 1.856 42.688 40.800 0.054 0.000 1.076 47 D HN 0.721 nan 8.370 nan 0.000 0.483 48 T N 1.425 116.017 114.554 0.064 0.000 2.977 48 T HA -0.099 4.280 4.350 0.048 0.000 0.271 48 T C 1.281 176.005 174.700 0.041 0.000 1.105 48 T CA 0.682 62.815 62.100 0.056 0.000 1.116 48 T CB 0.101 69.001 68.868 0.054 0.000 0.878 48 T HN 0.202 nan 8.240 nan 0.000 0.509 49 K N 0.818 121.241 120.400 0.038 0.000 2.393 49 K HA 0.228 4.577 4.320 0.048 0.000 0.193 49 K C 1.040 177.657 176.600 0.028 0.000 1.026 49 K CA 0.199 56.503 56.287 0.029 0.000 1.064 49 K CB 0.384 32.901 32.500 0.028 0.000 0.833 49 K HN 0.420 nan 8.250 nan 0.000 0.521 50 R N 1.061 121.581 120.500 0.034 0.000 2.924 50 R HA 0.133 4.502 4.340 0.048 0.000 0.233 50 R C -1.115 175.210 176.300 0.041 0.000 1.685 50 R CA -0.165 55.954 56.100 0.032 0.000 1.462 50 R CB 0.275 30.592 30.300 0.030 0.000 1.542 50 R HN -0.122 nan 8.270 nan 0.000 0.667 51 R N 1.039 121.564 120.500 0.041 0.000 2.490 51 R HA 0.169 4.538 4.340 0.048 0.000 0.280 51 R C 0.275 176.603 176.300 0.046 0.000 1.077 51 R CA 0.166 56.298 56.100 0.053 0.000 1.065 51 R CB 0.916 31.244 30.300 0.047 0.000 1.003 51 R HN 0.514 nan 8.270 nan 0.000 0.470 52 T N -1.787 112.804 114.554 0.061 0.000 2.860 52 T HA -0.023 4.355 4.350 0.048 0.000 0.299 52 T C 1.419 176.141 174.700 0.038 0.000 1.045 52 T CA -0.549 61.583 62.100 0.054 0.000 1.071 52 T CB 0.971 69.884 68.868 0.075 0.000 0.985 52 T HN 0.746 nan 8.240 nan 0.000 0.537 53 E N 0.992 121.209 120.200 0.028 0.000 2.118 53 E HA -0.197 4.182 4.350 0.048 0.000 0.195 53 E C 1.727 178.333 176.600 0.010 0.000 0.992 53 E CA 1.604 58.012 56.400 0.014 0.000 0.804 53 E CB -1.020 28.687 29.700 0.013 0.000 0.741 53 E HN 0.697 nan 8.360 nan 0.000 0.458 54 T N 1.089 115.661 114.554 0.030 0.000 2.708 54 T HA -0.107 4.272 4.350 0.048 0.000 0.266 54 T C 2.069 176.772 174.700 0.005 0.000 1.037 54 T CA 1.512 63.631 62.100 0.032 0.000 1.146 54 T CB -0.260 68.654 68.868 0.076 0.000 0.865 54 T HN 0.054 nan 8.240 nan 0.000 0.435 55 V N 1.607 121.535 119.914 0.025 0.000 2.343 55 V HA -0.209 3.940 4.120 0.048 0.000 0.247 55 V C 2.619 178.667 176.094 -0.077 0.000 1.051 55 V CA 1.631 63.923 62.300 -0.014 0.000 1.036 55 V CB -0.705 31.171 31.823 0.088 0.000 0.654 55 V HN 0.524 nan 8.190 nan 0.000 0.451 56 Q N -0.314 119.459 119.800 -0.044 0.000 2.181 56 Q HA -0.233 4.136 4.340 0.048 0.000 0.205 56 Q C 2.300 178.242 176.000 -0.096 0.000 0.980 56 Q CA 1.499 57.264 55.803 -0.065 0.000 0.862 56 Q CB -0.169 28.550 28.738 -0.033 0.000 0.905 56 Q HN 0.625 nan 8.270 nan 0.000 0.429 57 K N 0.181 120.531 120.400 -0.084 0.000 2.116 57 K HA -0.019 4.330 4.320 0.048 0.000 0.203 57 K C 2.042 178.560 176.600 -0.137 0.000 1.052 57 K CA 0.645 56.878 56.287 -0.089 0.000 0.952 57 K CB 0.082 32.550 32.500 -0.054 0.000 0.729 57 K HN 0.168 nan 8.250 nan 0.000 0.446 58 L N -0.155 120.961 121.223 -0.178 0.000 2.109 58 L HA -0.091 4.278 4.340 0.048 0.000 0.207 58 L C 1.211 177.810 176.870 -0.453 0.000 1.086 58 L CA 0.437 55.118 54.840 -0.265 0.000 0.760 58 L CB 0.177 42.074 42.059 -0.270 0.000 0.910 58 L HN 0.176 nan 8.230 nan 0.000 0.437 59 C N 0.522 119.500 119.300 -0.537 0.000 3.328 59 C HA 0.328 4.817 4.460 0.048 0.000 0.230 59 C C -1.194 173.590 174.990 -0.345 0.000 1.232 59 C CA -1.337 57.297 59.018 -0.640 0.000 1.431 59 C CB -0.002 26.963 27.740 -1.292 0.000 1.818 59 C HN 0.111 nan 8.230 nan 0.000 0.484 60 P HA -0.008 nan 4.420 nan 0.000 0.218 60 P C 1.555 178.779 177.300 -0.127 0.000 1.149 60 P CA 1.514 64.523 63.100 -0.152 0.000 0.817 60 P CB 0.083 31.710 31.700 -0.123 0.000 0.785 61 G N -0.958 107.757 108.800 -0.142 0.000 2.598 61 G HA2 0.119 4.108 3.960 0.048 0.000 0.215 61 G HA3 0.119 4.108 3.960 0.048 0.000 0.215 61 G C 1.235 176.082 174.900 -0.087 0.000 1.131 61 G CA 0.628 45.665 45.100 -0.106 0.000 0.785 61 G HN 0.451 nan 8.290 nan 0.000 0.539 62 G N -0.387 108.350 108.800 -0.104 0.000 2.159 62 G HA2 -0.248 3.741 3.960 0.048 0.000 0.256 62 G HA3 -0.248 3.741 3.960 0.048 0.000 0.256 62 G C 0.098 174.994 174.900 -0.007 0.000 0.977 62 G CA 0.301 45.373 45.100 -0.046 0.000 0.652 62 G HN 0.550 nan 8.290 nan 0.000 0.531 63 E N -0.282 119.897 120.200 -0.035 0.000 2.414 63 E HA 0.621 5.000 4.350 0.048 0.000 0.263 63 E C 0.503 177.198 176.600 0.158 0.000 1.000 63 E CA 0.463 56.877 56.400 0.023 0.000 0.914 63 E CB 0.771 30.464 29.700 -0.010 0.000 0.948 63 E HN 0.434 nan 8.360 nan 0.000 0.444 64 L N 3.945 125.259 121.223 0.152 0.000 2.472 64 L HA 0.451 4.820 4.340 0.048 0.000 0.260 64 L C -2.226 174.720 176.870 0.127 0.000 0.963 64 L CA -2.116 52.849 54.840 0.209 0.000 0.829 64 L CB 2.077 44.243 42.059 0.178 0.000 1.348 64 L HN 0.523 nan 8.230 nan 0.000 0.408 65 P HA 0.361 nan 4.420 nan 0.000 0.274 65 P C -1.286 176.157 177.300 0.238 0.000 1.246 65 P CA -0.137 63.056 63.100 0.154 0.000 0.795 65 P CB 0.711 32.488 31.700 0.130 0.000 1.006 66 F N -0.644 119.394 119.950 0.147 0.000 2.629 66 F HA 0.737 5.293 4.527 0.048 0.000 0.316 66 F C -1.787 174.149 175.800 0.226 0.000 1.081 66 F CA -1.566 56.513 58.000 0.132 0.000 0.954 66 F CB 1.210 40.237 39.000 0.044 0.000 1.337 66 F HN 0.181 nan 8.300 nan 0.000 0.474 67 L N 3.003 124.455 121.223 0.383 0.000 2.385 67 L HA 0.678 5.047 4.340 0.048 0.000 0.273 67 L C -1.786 175.343 176.870 0.432 0.000 0.990 67 L CA -0.916 54.110 54.840 0.310 0.000 0.821 67 L CB 1.762 43.945 42.059 0.207 0.000 1.279 67 L HN 0.853 nan 8.230 nan 0.000 0.412 68 L N 5.352 126.830 121.223 0.425 0.000 2.272 68 L HA 0.427 4.795 4.340 0.048 0.000 0.289 68 L C -1.622 175.452 176.870 0.340 0.000 1.032 68 L CA 0.032 55.107 54.840 0.392 0.000 0.810 68 L CB 0.907 43.213 42.059 0.412 0.000 1.205 68 L HN 0.637 nan 8.230 nan 0.000 0.422 69 Y N 6.252 126.696 120.300 0.240 0.000 2.388 69 Y HA 0.582 5.161 4.550 0.048 0.000 0.328 69 Y C 0.874 176.888 175.900 0.190 0.000 0.963 69 Y CA 0.440 58.671 58.100 0.217 0.000 1.240 69 Y CB 0.935 39.565 38.460 0.284 0.000 1.118 69 Y HN 0.946 nan 8.280 nan 0.000 0.484 70 G N 3.326 112.058 108.800 -0.114 0.000 2.574 70 G HA2 -0.422 3.566 3.960 0.048 0.000 0.301 70 G HA3 -0.422 3.566 3.960 0.048 0.000 0.301 70 G C 0.866 175.807 174.900 0.068 0.000 1.166 70 G CA 0.857 45.945 45.100 -0.021 0.000 0.971 70 G HN 1.155 nan 8.290 nan 0.000 0.542 71 T N -0.959 113.649 114.554 0.090 0.000 3.092 71 T HA 0.519 4.898 4.350 0.048 0.000 0.258 71 T C 0.438 175.187 174.700 0.081 0.000 1.031 71 T CA 1.063 63.210 62.100 0.078 0.000 0.925 71 T CB 0.416 69.314 68.868 0.050 0.000 1.036 71 T HN 0.651 nan 8.240 nan 0.000 0.544 72 E N 1.177 121.454 120.200 0.128 0.000 2.166 72 E HA 0.536 4.914 4.350 0.048 0.000 0.275 72 E C -1.109 175.555 176.600 0.107 0.000 0.941 72 E CA -0.857 55.584 56.400 0.067 0.000 0.784 72 E CB 2.437 32.165 29.700 0.047 0.000 1.115 72 E HN 0.058 nan 8.360 nan 0.000 0.399 73 V N 4.247 124.152 119.914 -0.016 0.000 2.465 73 V HA 0.150 4.299 4.120 0.048 0.000 0.279 73 V C -0.140 175.883 176.094 -0.118 0.000 1.045 73 V CA -0.411 61.912 62.300 0.038 0.000 0.938 73 V CB 0.678 32.461 31.823 -0.068 0.000 0.986 73 V HN 0.650 nan 8.190 nan 0.000 0.467 74 H N 2.802 121.882 119.070 0.016 0.000 2.489 74 H HA 0.558 5.145 4.556 0.050 0.000 0.343 74 H C -0.051 175.306 175.328 0.049 0.000 1.086 74 H CA -0.401 55.618 56.048 -0.048 0.000 1.198 74 H CB 2.309 31.987 29.762 -0.141 0.000 1.490 74 H HN 0.753 nan 8.280 nan 0.000 0.504 75 T N -0.026 114.591 114.554 0.104 0.000 2.926 75 T HA 0.308 4.686 4.350 0.048 0.000 0.289 75 T C -0.347 174.395 174.700 0.069 0.000 1.054 75 T CA -0.945 61.213 62.100 0.097 0.000 1.015 75 T CB 2.421 71.302 68.868 0.021 0.000 1.167 75 T HN 0.717 nan 8.240 nan 0.000 0.526 76 D N -0.089 120.344 120.400 0.055 0.000 5.791 76 D HA -0.135 4.533 4.640 0.048 0.000 0.232 76 D C 0.803 177.137 176.300 0.057 0.000 1.696 76 D CA 0.669 54.685 54.000 0.027 0.000 1.436 76 D CB -0.603 40.207 40.800 0.017 0.000 0.597 76 D HN 0.712 nan 8.370 nan 0.000 0.322 77 T N 3.355 117.939 114.554 0.049 0.000 2.665 77 T HA -0.166 4.213 4.350 0.048 0.000 0.268 77 T C 1.656 176.423 174.700 0.111 0.000 1.035 77 T CA 1.638 63.804 62.100 0.110 0.000 1.151 77 T CB -0.126 68.855 68.868 0.188 0.000 0.862 77 T HN 0.431 nan 8.240 nan 0.000 0.438 78 N N 1.013 119.769 118.700 0.093 0.000 2.120 78 N HA -0.041 4.728 4.740 0.048 0.000 0.188 78 N C 1.861 177.416 175.510 0.074 0.000 1.024 78 N CA 1.005 54.105 53.050 0.082 0.000 0.852 78 N CB -0.167 38.361 38.487 0.069 0.000 1.003 78 N HN 0.475 nan 8.380 nan 0.000 0.424 79 K N 0.637 121.081 120.400 0.073 0.000 2.057 79 K HA 0.033 4.382 4.320 0.048 0.000 0.206 79 K C 2.142 178.815 176.600 0.121 0.000 1.050 79 K CA 0.661 56.999 56.287 0.086 0.000 0.935 79 K CB -0.098 32.445 32.500 0.071 0.000 0.715 79 K HN 0.145 nan 8.250 nan 0.000 0.439 80 I N 1.276 121.915 120.570 0.115 0.000 2.163 80 I HA -0.296 3.903 4.170 0.048 0.000 0.243 80 I C 2.655 178.839 176.117 0.113 0.000 1.085 80 I CA 1.393 62.766 61.300 0.122 0.000 1.347 80 I CB -0.253 37.815 38.000 0.114 0.000 1.044 80 I HN 0.268 nan 8.210 nan 0.000 0.408 81 E N 0.989 121.236 120.200 0.078 0.000 2.051 81 E HA -0.305 4.073 4.350 0.048 0.000 0.192 81 E C 2.148 178.760 176.600 0.020 0.000 0.991 81 E CA 1.538 57.961 56.400 0.037 0.000 0.799 81 E CB -0.045 29.678 29.700 0.039 0.000 0.748 81 E HN 0.444 nan 8.360 nan 0.000 0.449 82 E N -0.478 119.751 120.200 0.048 0.000 2.085 82 E HA -0.218 4.161 4.350 0.048 0.000 0.194 82 E C 1.904 178.524 176.600 0.033 0.000 0.994 82 E CA 1.184 57.606 56.400 0.036 0.000 0.801 82 E CB -0.249 29.485 29.700 0.056 0.000 0.743 82 E HN 0.328 nan 8.360 nan 0.000 0.453 83 F N 1.258 121.159 119.950 -0.083 0.000 2.102 83 F HA -0.180 4.376 4.527 0.049 0.000 0.298 83 F C 1.890 177.565 175.800 -0.209 0.000 1.105 83 F CA 1.420 59.331 58.000 -0.148 0.000 1.239 83 F CB -0.322 38.555 39.000 -0.204 0.000 0.991 83 F HN -0.015 nan 8.300 nan 0.000 0.474 84 L N 0.146 121.167 121.223 -0.336 0.000 2.042 84 L HA -0.221 4.148 4.340 0.048 0.000 0.210 84 L C 2.492 179.154 176.870 -0.346 0.000 1.076 84 L CA 1.896 56.480 54.840 -0.428 0.000 0.749 84 L CB -0.881 41.054 42.059 -0.206 0.000 0.893 84 L HN 0.198 nan 8.230 nan 0.000 0.432 85 E N 0.476 120.553 120.200 -0.206 0.000 2.110 85 E HA -0.209 4.170 4.350 0.048 0.000 0.193 85 E C 2.055 178.558 176.600 -0.161 0.000 0.988 85 E CA 1.505 57.817 56.400 -0.146 0.000 0.804 85 E CB -0.047 29.606 29.700 -0.080 0.000 0.745 85 E HN 0.392 nan 8.360 nan 0.000 0.458 86 A N 0.073 122.772 122.820 -0.202 0.000 1.897 86 A HA -0.054 4.295 4.320 0.048 0.000 0.215 86 A C 2.373 179.816 177.584 -0.235 0.000 1.181 86 A CA 1.688 53.620 52.037 -0.176 0.000 0.620 86 A CB -0.594 18.327 19.000 -0.131 0.000 0.821 86 A HN 0.362 nan 8.150 nan 0.000 0.443 87 V N -3.052 116.601 119.914 -0.435 0.000 2.992 87 V HA 0.312 4.461 4.120 0.048 0.000 0.250 87 V C 0.830 176.762 176.094 -0.270 0.000 1.090 87 V CA 0.417 62.469 62.300 -0.414 0.000 1.101 87 V CB -0.536 30.831 31.823 -0.759 0.000 0.743 87 V HN 0.278 nan 8.190 nan 0.000 0.468 88 L N 3.449 124.471 121.223 -0.335 0.000 2.407 88 L HA 0.478 4.846 4.340 0.048 0.000 0.261 88 L C -0.088 176.756 176.870 -0.044 0.000 1.108 88 L CA -0.329 54.295 54.840 -0.360 0.000 0.995 88 L CB 0.118 41.764 42.059 -0.689 0.000 1.349 88 L HN 0.594 nan 8.230 nan 0.000 0.423 89 C N 0.035 119.423 119.300 0.146 0.000 2.913 89 C HA 0.815 5.303 4.460 0.048 0.000 0.322 89 C C -2.613 172.460 174.990 0.138 0.000 1.292 89 C CA -2.592 56.486 59.018 0.100 0.000 1.649 89 C CB 1.895 29.648 27.740 0.021 0.000 2.139 89 C HN 0.291 nan 8.230 nan 0.000 0.475 90 P HA 0.225 nan 4.420 nan 0.000 0.269 90 P C -1.667 175.649 177.300 0.026 0.000 1.215 90 P CA -0.439 62.686 63.100 0.042 0.000 0.780 90 P CB 0.193 31.909 31.700 0.027 0.000 0.898 91 P HA 0.079 nan 4.420 nan 0.000 0.240 91 P C 1.310 178.569 177.300 -0.068 0.000 1.190 91 P CA 0.713 63.801 63.100 -0.020 0.000 0.781 91 P CB 0.380 32.065 31.700 -0.024 0.000 0.931 92 R N -0.830 119.597 120.500 -0.122 0.000 2.090 92 R HA -0.028 4.341 4.340 0.048 0.000 0.228 92 R C 0.026 176.003 176.300 -0.539 0.000 1.110 92 R CA 1.009 56.893 56.100 -0.361 0.000 0.973 92 R CB 0.021 30.018 30.300 -0.505 0.000 0.869 92 R HN 0.160 nan 8.270 nan 0.000 0.440 93 Y N -0.059 120.245 120.300 0.007 0.000 2.536 93 Y HA 0.443 5.020 4.550 0.045 0.000 0.347 93 Y C -2.231 173.671 175.900 0.002 0.000 1.000 93 Y CA -3.330 54.775 58.100 0.009 0.000 1.051 93 Y CB 1.659 40.120 38.460 0.002 0.000 1.259 93 Y HN 0.018 nan 8.280 nan 0.000 0.468 94 P HA 0.080 nan 4.420 nan 0.000 0.275 94 P C -0.922 176.419 177.300 0.069 0.000 1.227 94 P CA -0.577 62.577 63.100 0.090 0.000 0.781 94 P CB 1.291 33.036 31.700 0.074 0.000 0.906 95 K N 3.107 123.532 120.400 0.042 0.000 2.416 95 K HA 0.108 4.456 4.320 0.048 0.000 0.283 95 K C 0.534 177.141 176.600 0.011 0.000 1.037 95 K CA -0.055 56.244 56.287 0.020 0.000 0.995 95 K CB -0.059 32.450 32.500 0.014 0.000 0.938 95 K HN 0.462 nan 8.250 nan 0.000 0.475 96 L N 3.413 124.634 121.223 -0.004 0.000 2.693 96 L HA 0.236 4.605 4.340 0.048 0.000 0.235 96 L C 0.649 177.510 176.870 -0.015 0.000 1.127 96 L CA -0.477 54.355 54.840 -0.013 0.000 0.914 96 L CB 0.462 42.505 42.059 -0.026 0.000 1.193 96 L HN 0.635 nan 8.230 nan 0.000 0.502 97 A N 1.238 124.051 122.820 -0.012 0.000 2.462 97 A HA 0.529 4.878 4.320 0.048 0.000 0.243 97 A C 0.754 178.337 177.584 -0.001 0.000 1.076 97 A CA 0.055 52.086 52.037 -0.009 0.000 0.773 97 A CB 0.200 19.195 19.000 -0.008 0.000 1.010 97 A HN 0.258 nan 8.150 nan 0.000 0.493 98 A N 1.690 124.510 122.820 -0.000 0.000 2.483 98 A HA 0.393 4.742 4.320 0.048 0.000 0.238 98 A C 1.043 178.635 177.584 0.013 0.000 1.070 98 A CA -0.097 51.946 52.037 0.011 0.000 0.770 98 A CB -0.082 18.925 19.000 0.013 0.000 1.008 98 A HN 0.930 nan 8.150 nan 0.000 0.497 99 L N 0.942 122.178 121.223 0.021 0.000 2.270 99 L HA 0.035 4.403 4.340 0.048 0.000 0.210 99 L C 0.396 177.279 176.870 0.022 0.000 1.104 99 L CA 0.453 55.304 54.840 0.019 0.000 0.804 99 L CB -0.364 41.706 42.059 0.019 0.000 0.937 99 L HN 0.620 nan 8.230 nan 0.000 0.450 100 N N 0.685 119.406 118.700 0.035 0.000 2.424 100 N HA 0.188 4.957 4.740 0.048 0.000 0.271 100 N C -1.941 173.587 175.510 0.030 0.000 0.985 100 N CA -1.251 51.827 53.050 0.045 0.000 0.921 100 N CB 1.875 40.415 38.487 0.088 0.000 1.149 100 N HN -0.181 nan 8.380 nan 0.000 0.492 101 P HA -0.104 nan 4.420 nan 0.000 0.219 101 P C 0.638 177.913 177.300 -0.042 0.000 1.146 101 P CA 1.214 64.307 63.100 -0.011 0.000 0.808 101 P CB 0.480 32.175 31.700 -0.009 0.000 0.779 102 E N -0.662 119.518 120.200 -0.034 0.000 2.209 102 E HA -0.119 4.260 4.350 0.048 0.000 0.196 102 E C 1.968 178.374 176.600 -0.325 0.000 0.993 102 E CA 1.204 57.526 56.400 -0.130 0.000 0.819 102 E CB -0.977 28.727 29.700 0.006 0.000 0.745 102 E HN 0.196 nan 8.360 nan 0.000 0.477 103 S N 0.744 116.364 115.700 -0.133 0.000 2.447 103 S HA -0.053 4.446 4.470 0.048 0.000 0.233 103 S C 1.266 175.773 174.600 -0.156 0.000 1.006 103 S CA 0.635 58.753 58.200 -0.137 0.000 0.957 103 S CB -0.119 63.117 63.200 0.059 0.000 0.773 103 S HN 0.297 nan 8.310 nan 0.000 0.507 104 N N 1.000 119.629 118.700 -0.117 0.000 2.412 104 N HA 0.010 4.779 4.740 0.048 0.000 0.184 104 N C 1.525 176.974 175.510 -0.102 0.000 1.101 104 N CA 1.181 54.180 53.050 -0.086 0.000 0.881 104 N CB 0.008 38.466 38.487 -0.048 0.000 0.969 104 N HN 0.644 nan 8.380 nan 0.000 0.459 105 T N -3.273 111.187 114.554 -0.157 0.000 2.971 105 T HA 0.376 4.755 4.350 0.048 0.000 0.252 105 T C 0.857 175.443 174.700 -0.190 0.000 1.022 105 T CA -0.312 61.703 62.100 -0.142 0.000 0.980 105 T CB 0.162 68.957 68.868 -0.121 0.000 1.044 105 T HN 0.074 nan 8.240 nan 0.000 0.501 106 A N 1.113 123.734 122.820 -0.331 0.000 2.522 106 A HA 0.530 4.878 4.320 0.048 0.000 0.256 106 A C 1.728 179.211 177.584 -0.169 0.000 1.086 106 A CA 0.330 52.153 52.037 -0.356 0.000 0.763 106 A CB -1.231 17.360 19.000 -0.683 0.000 1.024 106 A HN 1.531 nan 8.150 nan 0.000 0.502 107 G N 1.399 110.141 108.800 -0.097 0.000 2.184 107 G HA2 -0.239 3.749 3.960 0.048 0.000 0.264 107 G HA3 -0.239 3.749 3.960 0.048 0.000 0.264 107 G C 0.693 175.596 174.900 0.005 0.000 0.975 107 G CA 0.534 45.618 45.100 -0.026 0.000 0.642 107 G HN 0.962 nan 8.290 nan 0.000 0.536 108 L N 1.790 123.004 121.223 -0.014 0.000 2.191 108 L HA 0.071 4.440 4.340 0.048 0.000 0.212 108 L C 2.475 179.384 176.870 0.065 0.000 1.103 108 L CA 2.732 57.582 54.840 0.017 0.000 0.769 108 L CB -0.286 41.771 42.059 -0.003 0.000 0.908 108 L HN 0.567 nan 8.230 nan 0.000 0.438 109 D N -1.940 118.495 120.400 0.057 0.000 2.349 109 D HA -0.102 4.567 4.640 0.048 0.000 0.215 109 D C 2.106 178.474 176.300 0.114 0.000 1.016 109 D CA 0.395 54.443 54.000 0.080 0.000 0.870 109 D CB -0.348 40.480 40.800 0.047 0.000 0.917 109 D HN 0.371 nan 8.370 nan 0.000 0.524 110 I N -0.276 120.372 120.570 0.129 0.000 2.226 110 I HA -0.195 4.004 4.170 0.048 0.000 0.245 110 I C 2.144 178.411 176.117 0.250 0.000 1.100 110 I CA 0.845 62.240 61.300 0.158 0.000 1.374 110 I CB -0.313 37.772 38.000 0.143 0.000 1.057 110 I HN -0.116 nan 8.210 nan 0.000 0.413 111 F N 1.685 121.716 119.950 0.135 0.000 2.134 111 F HA -0.211 4.347 4.527 0.053 0.000 0.299 111 F C 2.468 178.431 175.800 0.272 0.000 1.097 111 F CA 1.393 59.530 58.000 0.229 0.000 1.264 111 F CB -0.372 38.727 39.000 0.165 0.000 1.001 111 F HN -0.000 nan 8.300 nan 0.000 0.479 112 A N -0.175 122.771 122.820 0.211 0.000 1.969 112 A HA -0.168 4.180 4.320 0.048 0.000 0.218 112 A C 2.217 179.813 177.584 0.019 0.000 1.169 112 A CA 1.584 53.669 52.037 0.081 0.000 0.635 112 A CB -0.569 18.498 19.000 0.111 0.000 0.810 112 A HN 0.433 nan 8.150 nan 0.000 0.445 113 K N -1.295 119.141 120.400 0.061 0.000 2.097 113 K HA -0.078 4.271 4.320 0.048 0.000 0.205 113 K C 1.729 178.351 176.600 0.037 0.000 1.050 113 K CA 1.444 57.752 56.287 0.037 0.000 0.938 113 K CB -0.337 32.188 32.500 0.041 0.000 0.718 113 K HN 0.561 nan 8.250 nan 0.000 0.442 114 F N 1.923 121.831 119.950 -0.070 0.000 2.134 114 F HA -0.191 4.366 4.527 0.051 0.000 0.299 114 F C 1.988 177.745 175.800 -0.072 0.000 1.097 114 F CA 1.421 59.381 58.000 -0.067 0.000 1.264 114 F CB -0.366 38.564 39.000 -0.117 0.000 1.001 114 F HN -0.155 nan 8.300 nan 0.000 0.479 115 S N 0.849 116.200 115.700 -0.583 0.000 2.356 115 S HA -0.134 4.365 4.470 0.048 0.000 0.223 115 S C 2.375 176.758 174.600 -0.362 0.000 1.032 115 S CA 1.120 58.939 58.200 -0.635 0.000 1.005 115 S CB -0.969 62.008 63.200 -0.373 0.000 0.867 115 S HN 0.586 nan 8.310 nan 0.000 0.449 116 A N 0.759 123.465 122.820 -0.191 0.000 1.902 116 A HA -0.144 4.205 4.320 0.048 0.000 0.217 116 A C 1.973 179.504 177.584 -0.088 0.000 1.181 116 A CA 1.752 53.724 52.037 -0.108 0.000 0.623 116 A CB -1.031 17.942 19.000 -0.046 0.000 0.818 116 A HN 0.583 nan 8.150 nan 0.000 0.443 117 Y N -0.183 119.985 120.300 -0.219 0.000 2.128 117 Y HA -0.183 4.396 4.550 0.048 0.000 0.284 117 Y C 1.958 177.721 175.900 -0.228 0.000 1.154 117 Y CA 1.908 59.888 58.100 -0.201 0.000 1.149 117 Y CB -0.401 37.940 38.460 -0.198 0.000 0.976 117 Y HN 0.234 nan 8.280 nan 0.000 0.505 118 I N 0.455 120.759 120.570 -0.443 0.000 2.546 118 I HA -0.158 4.040 4.170 0.048 0.000 0.255 118 I C 1.876 177.773 176.117 -0.367 0.000 1.163 118 I CA 1.337 62.326 61.300 -0.519 0.000 1.457 118 I CB -0.327 37.345 38.000 -0.546 0.000 1.092 118 I HN 0.129 nan 8.210 nan 0.000 0.434 119 K N -0.014 120.210 120.400 -0.293 0.000 2.426 119 K HA -0.008 4.340 4.320 0.048 0.000 0.193 119 K C 0.628 177.127 176.600 -0.168 0.000 1.028 119 K CA -0.068 56.094 56.287 -0.208 0.000 1.047 119 K CB -0.253 32.143 32.500 -0.173 0.000 0.821 119 K HN 0.280 nan 8.250 nan 0.000 0.513 120 N N 0.213 118.807 118.700 -0.178 0.000 2.525 120 N HA -0.033 4.735 4.740 0.048 0.000 0.271 120 N C 0.550 175.982 175.510 -0.131 0.000 1.194 120 N CA -0.000 52.971 53.050 -0.130 0.000 0.964 120 N CB 1.103 39.526 38.487 -0.107 0.000 1.126 120 N HN -0.057 nan 8.380 nan 0.000 0.452 121 S N 1.432 117.079 115.700 -0.089 0.000 2.526 121 S HA 0.113 4.612 4.470 0.048 0.000 0.220 121 S C 0.329 174.899 174.600 -0.050 0.000 1.017 121 S CA -0.598 57.559 58.200 -0.073 0.000 0.930 121 S CB -0.416 62.748 63.200 -0.058 0.000 0.856 121 S HN 0.685 nan 8.310 nan 0.000 0.497 122 N N 2.589 121.264 118.700 -0.042 0.000 2.458 122 N HA 0.230 4.998 4.740 0.048 0.000 0.270 122 N C -2.156 173.343 175.510 -0.017 0.000 1.102 122 N CA -1.527 51.509 53.050 -0.024 0.000 0.967 122 N CB 1.627 40.103 38.487 -0.017 0.000 1.078 122 N HN -0.046 nan 8.380 nan 0.000 0.471 123 P HA -0.082 nan 4.420 nan 0.000 0.215 123 P C 0.839 178.147 177.300 0.015 0.000 1.157 123 P CA 1.342 64.444 63.100 0.003 0.000 0.868 123 P CB 0.164 31.868 31.700 0.007 0.000 0.788 124 A N -0.705 122.123 122.820 0.013 0.000 1.898 124 A HA -0.152 4.197 4.320 0.048 0.000 0.216 124 A C 2.129 179.727 177.584 0.023 0.000 1.181 124 A CA 1.338 53.387 52.037 0.020 0.000 0.620 124 A CB -1.665 17.344 19.000 0.015 0.000 0.819 124 A HN 0.152 nan 8.150 nan 0.000 0.442 125 L N 1.059 122.291 121.223 0.015 0.000 2.141 125 L HA -0.166 4.202 4.340 0.048 0.000 0.209 125 L C 2.092 178.984 176.870 0.036 0.000 1.094 125 L CA 2.121 56.972 54.840 0.018 0.000 0.763 125 L CB -0.853 41.208 42.059 0.004 0.000 0.908 125 L HN 0.596 nan 8.230 nan 0.000 0.437 126 N N -0.194 118.527 118.700 0.035 0.000 2.091 126 N HA -0.269 4.500 4.740 0.048 0.000 0.193 126 N C 1.206 176.802 175.510 0.143 0.000 1.021 126 N CA 2.074 55.171 53.050 0.078 0.000 0.862 126 N CB -0.116 38.394 38.487 0.038 0.000 1.018 126 N HN 0.434 nan 8.380 nan 0.000 0.429 127 D N 0.447 120.902 120.400 0.093 0.000 2.144 127 D HA -0.067 4.602 4.640 0.048 0.000 0.200 127 D C 1.634 177.969 176.300 0.058 0.000 0.978 127 D CA 0.590 54.640 54.000 0.083 0.000 0.833 127 D CB -0.534 40.304 40.800 0.064 0.000 0.961 127 D HN 0.361 nan 8.370 nan 0.000 0.470 128 N N 0.529 119.258 118.700 0.048 0.000 2.120 128 N HA -0.071 4.698 4.740 0.048 0.000 0.188 128 N C 2.092 177.618 175.510 0.026 0.000 1.024 128 N CA 0.509 53.578 53.050 0.033 0.000 0.852 128 N CB -0.215 38.287 38.487 0.026 0.000 1.003 128 N HN 0.242 nan 8.380 nan 0.000 0.424 129 L N 1.299 122.554 121.223 0.054 0.000 2.093 129 L HA -0.106 4.263 4.340 0.048 0.000 0.208 129 L C 2.481 179.310 176.870 -0.069 0.000 1.085 129 L CA 0.964 55.839 54.840 0.058 0.000 0.755 129 L CB -0.366 41.790 42.059 0.162 0.000 0.904 129 L HN 0.225 nan 8.230 nan 0.000 0.435 130 E N 0.733 120.877 120.200 -0.094 0.000 2.085 130 E HA -0.256 4.123 4.350 0.048 0.000 0.194 130 E C 2.113 178.592 176.600 -0.201 0.000 0.994 130 E CA 1.318 57.485 56.400 -0.389 0.000 0.801 130 E CB 0.138 29.748 29.700 -0.150 0.000 0.743 130 E HN 0.411 nan 8.360 nan 0.000 0.453 131 K N -0.410 119.955 120.400 -0.057 0.000 2.097 131 K HA -0.094 4.255 4.320 0.048 0.000 0.206 131 K C 2.180 178.775 176.600 -0.008 0.000 1.049 131 K CA 1.033 57.319 56.287 -0.002 0.000 0.933 131 K CB -0.260 32.252 32.500 0.021 0.000 0.717 131 K HN 0.212 nan 8.250 nan 0.000 0.442 132 G N 1.678 110.460 108.800 -0.029 0.000 2.418 132 G HA2 -0.243 3.745 3.960 0.048 0.000 0.217 132 G HA3 -0.243 3.745 3.960 0.048 0.000 0.217 132 G C 1.444 176.328 174.900 -0.027 0.000 1.158 132 G CA 0.510 45.599 45.100 -0.018 0.000 0.771 132 G HN 0.157 nan 8.290 nan 0.000 0.545 133 L N 0.409 121.573 121.223 -0.098 0.000 2.027 133 L HA 0.158 4.527 4.340 0.048 0.000 0.206 133 L C 2.677 179.561 176.870 0.024 0.000 1.074 133 L CA 1.319 56.100 54.840 -0.098 0.000 0.745 133 L CB -0.534 41.322 42.059 -0.338 0.000 0.898 133 L HN 0.198 nan 8.230 nan 0.000 0.433 134 L N -0.320 120.937 121.223 0.058 0.000 2.042 134 L HA -0.256 4.113 4.340 0.048 0.000 0.210 134 L C 2.686 179.682 176.870 0.210 0.000 1.076 134 L CA 1.814 56.799 54.840 0.242 0.000 0.749 134 L CB -0.608 41.596 42.059 0.240 0.000 0.893 134 L HN 0.347 nan 8.230 nan 0.000 0.432 135 K N 0.174 120.636 120.400 0.102 0.000 2.057 135 K HA -0.190 4.159 4.320 0.048 0.000 0.207 135 K C 2.119 178.731 176.600 0.020 0.000 1.049 135 K CA 1.337 57.655 56.287 0.052 0.000 0.931 135 K CB -0.073 32.446 32.500 0.033 0.000 0.714 135 K HN 0.278 nan 8.250 nan 0.000 0.440 136 A N 1.193 124.034 122.820 0.035 0.000 1.898 136 A HA -0.100 4.249 4.320 0.048 0.000 0.216 136 A C 2.095 179.692 177.584 0.022 0.000 1.181 136 A CA 1.137 53.189 52.037 0.026 0.000 0.620 136 A CB -0.537 18.488 19.000 0.042 0.000 0.819 136 A HN 0.313 nan 8.150 nan 0.000 0.442 137 L N -0.845 120.424 121.223 0.076 0.000 2.083 137 L HA -0.186 4.183 4.340 0.048 0.000 0.209 137 L C 2.583 179.348 176.870 -0.176 0.000 1.083 137 L CA 1.768 56.663 54.840 0.092 0.000 0.752 137 L CB -0.290 41.978 42.059 0.349 0.000 0.899 137 L HN 0.343 nan 8.230 nan 0.000 0.433 138 K N 0.050 120.247 120.400 -0.338 0.000 2.097 138 K HA -0.112 4.236 4.320 0.048 0.000 0.205 138 K C 1.821 178.235 176.600 -0.310 0.000 1.050 138 K CA 1.346 57.244 56.287 -0.648 0.000 0.938 138 K CB -0.382 31.848 32.500 -0.449 0.000 0.718 138 K HN 0.036 nan 8.250 nan 0.000 0.442 139 V N 1.108 120.930 119.914 -0.154 0.000 2.343 139 V HA -0.215 3.934 4.120 0.048 0.000 0.247 139 V C 2.244 178.300 176.094 -0.063 0.000 1.051 139 V CA 1.714 63.963 62.300 -0.085 0.000 1.036 139 V CB -0.549 31.245 31.823 -0.048 0.000 0.654 139 V HN 0.367 nan 8.190 nan 0.000 0.451 140 L N 0.745 121.929 121.223 -0.066 0.000 2.046 140 L HA -0.175 4.194 4.340 0.048 0.000 0.208 140 L C 2.080 178.926 176.870 -0.039 0.000 1.077 140 L CA 2.536 57.358 54.840 -0.030 0.000 0.747 140 L CB -0.907 41.143 42.059 -0.015 0.000 0.896 140 L HN 0.415 nan 8.230 nan 0.000 0.432 141 D N -0.778 119.544 120.400 -0.129 0.000 2.133 141 D HA -0.233 4.435 4.640 0.048 0.000 0.195 141 D C 1.832 178.071 176.300 -0.101 0.000 0.997 141 D CA 1.447 55.362 54.000 -0.141 0.000 0.840 141 D CB -0.028 40.570 40.800 -0.337 0.000 0.947 141 D HN 0.390 nan 8.370 nan 0.000 0.452 142 N N -0.763 117.875 118.700 -0.102 0.000 2.120 142 N HA -0.206 4.563 4.740 0.048 0.000 0.188 142 N C 1.591 177.086 175.510 -0.024 0.000 1.024 142 N CA 0.822 53.836 53.050 -0.060 0.000 0.852 142 N CB -0.677 37.782 38.487 -0.048 0.000 1.003 142 N HN 0.373 nan 8.380 nan 0.000 0.424 143 Y N 1.476 121.714 120.300 -0.104 0.000 2.181 143 Y HA -0.040 4.512 4.550 0.004 0.000 0.288 143 Y C 2.095 177.928 175.900 -0.113 0.000 1.146 143 Y CA 1.260 59.299 58.100 -0.101 0.000 1.164 143 Y CB -0.361 38.035 38.460 -0.106 0.000 0.982 143 Y HN -0.018 nan 8.280 nan 0.000 0.515 144 L N -0.590 120.559 121.223 -0.123 0.000 2.291 144 L HA -0.124 4.245 4.340 0.048 0.000 0.214 144 L C 2.108 178.871 176.870 -0.178 0.000 1.120 144 L CA 1.648 56.371 54.840 -0.195 0.000 0.799 144 L CB -0.574 41.407 42.059 -0.131 0.000 0.925 144 L HN 0.363 nan 8.230 nan 0.000 0.446 145 T N -5.468 109.004 114.554 -0.138 0.000 3.069 145 T HA 0.077 4.455 4.350 0.048 0.000 0.252 145 T C 0.790 175.415 174.700 -0.125 0.000 1.053 145 T CA -0.176 61.860 62.100 -0.107 0.000 0.964 145 T CB 0.254 69.084 68.868 -0.062 0.000 1.005 145 T HN 0.071 nan 8.240 nan 0.000 0.532 146 S N 3.055 118.648 115.700 -0.177 0.000 2.585 146 S HA 0.568 5.067 4.470 0.048 0.000 0.277 146 S C -2.574 171.902 174.600 -0.208 0.000 1.241 146 S CA -1.510 56.590 58.200 -0.167 0.000 1.041 146 S CB 0.733 63.836 63.200 -0.161 0.000 0.987 146 S HN 0.249 nan 8.310 nan 0.000 0.512 147 P HA 0.387 nan 4.420 nan 0.000 0.277 147 P C -1.067 176.145 177.300 -0.146 0.000 1.240 147 P CA -0.471 62.546 63.100 -0.137 0.000 0.798 147 P CB 0.671 32.318 31.700 -0.088 0.000 0.979 148 L N 2.188 123.331 121.223 -0.133 0.000 2.279 148 L HA 0.510 4.878 4.340 0.048 0.000 0.262 148 L C -2.126 174.706 176.870 -0.063 0.000 1.019 148 L CA -2.485 52.296 54.840 -0.099 0.000 0.823 148 L CB 1.374 43.368 42.059 -0.108 0.000 1.358 148 L HN 0.223 nan 8.230 nan 0.000 0.432 149 P HA -0.001 nan 4.420 nan 0.000 0.262 149 P C -0.798 176.484 177.300 -0.031 0.000 1.182 149 P CA 0.005 63.088 63.100 -0.029 0.000 0.761 149 P CB 0.366 32.055 31.700 -0.017 0.000 0.795 150 E N 1.901 122.083 120.200 -0.030 0.000 2.344 150 E HA 0.271 4.649 4.350 0.048 0.000 0.270 150 E C 0.532 177.120 176.600 -0.020 0.000 1.021 150 E CA -0.547 55.835 56.400 -0.030 0.000 0.887 150 E CB 0.425 30.107 29.700 -0.029 0.000 0.997 150 E HN 0.587 nan 8.360 nan 0.000 0.429 151 G N 2.147 110.937 108.800 -0.018 0.000 2.614 151 G HA2 -0.001 3.988 3.960 0.048 0.000 0.239 151 G HA3 -0.001 3.988 3.960 0.048 0.000 0.239 151 G C 0.911 175.807 174.900 -0.008 0.000 1.240 151 G CA -0.585 44.511 45.100 -0.008 0.000 0.842 151 G HN 0.505 nan 8.290 nan 0.000 0.584 152 V N 1.098 121.011 119.914 -0.002 0.000 2.913 152 V HA -0.086 4.062 4.120 0.048 0.000 0.260 152 V C 2.025 178.117 176.094 -0.003 0.000 1.098 152 V CA 1.952 64.251 62.300 -0.002 0.000 1.121 152 V CB -0.390 31.434 31.823 0.002 0.000 0.714 152 V HN 0.879 nan 8.190 nan 0.000 0.487 153 D N -0.223 120.176 120.400 -0.002 0.000 2.325 153 D HA 0.070 4.738 4.640 0.048 0.000 0.225 153 D C 0.467 176.761 176.300 -0.010 0.000 1.096 153 D CA 0.110 54.109 54.000 -0.003 0.000 0.844 153 D CB 0.318 41.120 40.800 0.003 0.000 0.925 153 D HN 0.496 nan 8.370 nan 0.000 0.513 154 E N -0.158 120.033 120.200 -0.014 0.000 2.290 154 E HA 0.344 4.723 4.350 0.048 0.000 0.274 154 E C -0.164 176.425 176.600 -0.019 0.000 0.889 154 E CA -0.562 55.826 56.400 -0.021 0.000 0.760 154 E CB 1.654 31.336 29.700 -0.030 0.000 1.206 154 E HN -0.078 nan 8.360 nan 0.000 0.419 155 T N -0.212 114.331 114.554 -0.018 0.000 3.091 155 T HA 0.092 4.471 4.350 0.048 0.000 0.277 155 T C 1.221 175.910 174.700 -0.018 0.000 0.996 155 T CA 0.419 62.509 62.100 -0.016 0.000 0.897 155 T CB -0.178 68.683 68.868 -0.012 0.000 1.109 155 T HN 0.285 nan 8.240 nan 0.000 0.534 156 S N 1.663 117.350 115.700 -0.021 0.000 2.419 156 S HA 0.064 4.563 4.470 0.048 0.000 0.233 156 S C 2.320 176.906 174.600 -0.023 0.000 1.016 156 S CA 0.656 58.843 58.200 -0.022 0.000 0.974 156 S CB -0.722 62.463 63.200 -0.025 0.000 0.786 156 S HN 0.681 nan 8.310 nan 0.000 0.492 157 A N 3.293 126.097 122.820 -0.025 0.000 1.858 157 A HA -0.154 4.195 4.320 0.048 0.000 0.216 157 A C 2.378 179.949 177.584 -0.021 0.000 1.190 157 A CA 1.656 53.678 52.037 -0.026 0.000 0.617 157 A CB -0.654 18.328 19.000 -0.030 0.000 0.827 157 A HN 0.766 nan 8.150 nan 0.000 0.443 158 E N -0.427 119.762 120.200 -0.019 0.000 2.170 158 E HA -0.147 4.232 4.350 0.048 0.000 0.191 158 E C 0.744 177.336 176.600 -0.014 0.000 0.981 158 E CA 1.297 57.688 56.400 -0.016 0.000 0.830 158 E CB -0.495 29.197 29.700 -0.014 0.000 0.775 158 E HN 0.486 nan 8.360 nan 0.000 0.470 159 D N 1.227 121.619 120.400 -0.014 0.000 2.137 159 D HA -0.019 4.650 4.640 0.048 0.000 0.202 159 D C 1.369 177.661 176.300 -0.012 0.000 0.970 159 D CA 1.062 55.055 54.000 -0.012 0.000 0.837 159 D CB 0.198 40.991 40.800 -0.012 0.000 0.981 159 D HN 0.364 nan 8.370 nan 0.000 0.475 160 E N -1.654 118.538 120.200 -0.014 0.000 2.508 160 E HA 0.274 4.652 4.350 0.048 0.000 0.217 160 E C 0.694 177.285 176.600 -0.015 0.000 0.896 160 E CA 0.374 56.765 56.400 -0.014 0.000 1.118 160 E CB 1.661 31.352 29.700 -0.015 0.000 1.133 160 E HN 0.163 nan 8.360 nan 0.000 0.526 161 G N 1.432 110.222 108.800 -0.017 0.000 2.130 161 G HA2 -0.212 3.776 3.960 0.048 0.000 0.216 161 G HA3 -0.212 3.776 3.960 0.048 0.000 0.216 161 G C -0.071 174.816 174.900 -0.021 0.000 0.999 161 G CA 0.121 45.210 45.100 -0.018 0.000 0.686 161 G HN 0.112 nan 8.290 nan 0.000 0.515 162 V N 1.415 121.315 119.914 -0.024 0.000 2.325 162 V HA 0.654 4.803 4.120 0.048 0.000 0.280 162 V C 0.572 176.646 176.094 -0.034 0.000 1.016 162 V CA -0.061 62.223 62.300 -0.027 0.000 0.818 162 V CB 1.414 33.222 31.823 -0.025 0.000 1.019 162 V HN 0.672 nan 8.190 nan 0.000 0.434 163 S N 5.899 121.576 115.700 -0.039 0.000 2.489 163 S HA 0.677 5.176 4.470 0.048 0.000 0.277 163 S C -0.436 174.130 174.600 -0.058 0.000 1.230 163 S CA -0.414 57.757 58.200 -0.049 0.000 1.053 163 S CB 0.580 63.748 63.200 -0.053 0.000 0.955 163 S HN 0.877 nan 8.310 nan 0.000 0.488 164 Q N 3.252 123.013 119.800 -0.064 0.000 2.435 164 Q HA 0.642 5.011 4.340 0.048 0.000 0.282 164 Q C -1.294 174.652 176.000 -0.089 0.000 1.020 164 Q CA -1.265 54.493 55.803 -0.075 0.000 0.820 164 Q CB 1.634 30.333 28.738 -0.065 0.000 1.436 164 Q HN 0.848 nan 8.270 nan 0.000 0.395 165 R N 0.077 120.509 120.500 -0.113 0.000 2.739 165 R HA 0.490 4.859 4.340 0.048 0.000 0.271 165 R C -0.671 175.509 176.300 -0.200 0.000 1.010 165 R CA -0.954 55.066 56.100 -0.134 0.000 0.897 165 R CB 1.378 31.609 30.300 -0.114 0.000 1.236 165 R HN 0.627 nan 8.270 nan 0.000 0.466 166 K N 0.094 120.302 120.400 -0.320 0.000 2.137 166 K HA 0.150 4.499 4.320 0.048 0.000 0.202 166 K C -0.107 176.097 176.600 -0.660 0.000 1.052 166 K CA 1.208 57.105 56.287 -0.650 0.000 0.961 166 K CB 0.032 31.818 32.500 -1.190 0.000 0.741 166 K HN 0.227 nan 8.250 nan 0.000 0.452 167 F N -0.767 119.212 119.950 0.048 0.000 2.835 167 F HA 0.247 4.775 4.527 0.001 0.000 0.373 167 F C 1.435 177.164 175.800 -0.119 0.000 1.209 167 F CA -1.085 56.972 58.000 0.096 0.000 1.082 167 F CB -0.082 38.989 39.000 0.117 0.000 1.472 167 F HN -0.347 nan 8.300 nan 0.000 0.519 168 L N 0.029 121.282 121.223 0.050 0.000 2.012 168 L HA -0.200 4.168 4.340 0.048 0.000 0.210 168 L C 1.210 178.124 176.870 0.074 0.000 1.073 168 L CA 2.104 56.919 54.840 -0.042 0.000 0.748 168 L CB -0.232 41.818 42.059 -0.014 0.000 0.891 168 L HN 0.629 nan 8.230 nan 0.000 0.431 169 D N -1.782 118.673 120.400 0.091 0.000 2.433 169 D HA 0.260 4.929 4.640 0.048 0.000 0.211 169 D C 0.440 176.767 176.300 0.044 0.000 1.114 169 D CA 0.680 54.725 54.000 0.076 0.000 0.837 169 D CB 0.792 41.635 40.800 0.072 0.000 0.984 169 D HN 0.315 nan 8.370 nan 0.000 0.505 170 G N -0.398 108.432 108.800 0.051 0.000 2.373 170 G HA2 -0.118 3.870 3.960 0.048 0.000 0.250 170 G HA3 -0.118 3.870 3.960 0.048 0.000 0.250 170 G C -0.393 174.551 174.900 0.075 0.000 1.304 170 G CA -0.539 44.583 45.100 0.036 0.000 0.948 170 G HN -0.028 nan 8.290 nan 0.000 0.474 171 N N 0.993 119.735 118.700 0.070 0.000 2.336 171 N HA 0.176 4.944 4.740 0.048 0.000 0.189 171 N C -0.215 175.460 175.510 0.275 0.000 1.113 171 N CA 0.580 53.671 53.050 0.069 0.000 0.858 171 N CB 0.602 39.092 38.487 0.004 0.000 0.970 171 N HN 0.426 nan 8.380 nan 0.000 0.471 172 E N 0.442 120.816 120.200 0.290 0.000 2.227 172 E HA 0.322 4.701 4.350 0.048 0.000 0.268 172 E C 0.064 176.740 176.600 0.127 0.000 0.907 172 E CA -0.693 55.845 56.400 0.229 0.000 0.786 172 E CB 2.155 31.914 29.700 0.098 0.000 1.191 172 E HN 0.030 nan 8.360 nan 0.000 0.411 173 L N 1.920 123.032 121.223 -0.185 0.000 2.453 173 L HA 0.123 4.492 4.340 0.048 0.000 0.272 173 L C 0.995 177.773 176.870 -0.155 0.000 1.182 173 L CA 0.344 54.955 54.840 -0.382 0.000 0.858 173 L CB 0.107 41.839 42.059 -0.545 0.000 1.120 173 L HN 0.612 nan 8.230 nan 0.000 0.474 174 T N -0.888 113.595 114.554 -0.119 0.000 2.883 174 T HA 0.440 4.819 4.350 0.048 0.000 0.284 174 T C 1.172 175.828 174.700 -0.073 0.000 1.041 174 T CA -0.986 61.077 62.100 -0.062 0.000 1.007 174 T CB 1.041 69.898 68.868 -0.018 0.000 1.220 174 T HN 0.404 nan 8.240 nan 0.000 0.552 175 L N 0.466 121.660 121.223 -0.050 0.000 2.081 175 L HA -0.092 4.277 4.340 0.048 0.000 0.212 175 L C 3.197 180.038 176.870 -0.048 0.000 1.080 175 L CA 1.768 56.579 54.840 -0.047 0.000 0.754 175 L CB -1.073 40.967 42.059 -0.031 0.000 0.893 175 L HN 0.937 nan 8.230 nan 0.000 0.433 176 A N -0.039 122.758 122.820 -0.040 0.000 1.908 176 A HA -0.234 4.115 4.320 0.048 0.000 0.218 176 A C 1.973 179.531 177.584 -0.043 0.000 1.181 176 A CA 1.999 54.014 52.037 -0.038 0.000 0.627 176 A CB -0.480 18.501 19.000 -0.031 0.000 0.818 176 A HN 0.427 nan 8.150 nan 0.000 0.445 177 D N -0.435 119.934 120.400 -0.050 0.000 2.178 177 D HA -0.106 4.563 4.640 0.048 0.000 0.202 177 D C 1.991 178.203 176.300 -0.148 0.000 0.974 177 D CA 1.389 55.348 54.000 -0.068 0.000 0.841 177 D CB -0.400 40.313 40.800 -0.144 0.000 0.953 177 D HN 0.473 nan 8.370 nan 0.000 0.478 178 C N 1.205 120.425 119.300 -0.134 0.000 2.422 178 C HA -0.080 4.409 4.460 0.048 0.000 0.279 178 C C 2.456 177.384 174.990 -0.104 0.000 1.305 178 C CA 0.215 59.161 59.018 -0.119 0.000 1.757 178 C CB -1.070 26.619 27.740 -0.084 0.000 1.962 178 C HN 0.378 nan 8.230 nan 0.000 0.499 179 N N 0.801 119.444 118.700 -0.094 0.000 2.173 179 N HA -0.059 4.710 4.740 0.048 0.000 0.184 179 N C 1.593 177.018 175.510 -0.142 0.000 1.025 179 N CA 1.153 54.136 53.050 -0.112 0.000 0.852 179 N CB -0.363 38.080 38.487 -0.073 0.000 0.998 179 N HN 0.383 nan 8.380 nan 0.000 0.427 180 L N 1.001 122.164 121.223 -0.100 0.000 2.095 180 L HA 0.139 4.507 4.340 0.048 0.000 0.204 180 L C 2.244 179.048 176.870 -0.110 0.000 1.080 180 L CA 1.049 55.844 54.840 -0.076 0.000 0.759 180 L CB -0.643 41.418 42.059 0.003 0.000 0.914 180 L HN 0.137 nan 8.230 nan 0.000 0.439 181 L N -0.285 120.819 121.223 -0.197 0.000 2.046 181 L HA -0.146 4.223 4.340 0.048 0.000 0.208 181 L C -0.235 176.571 176.870 -0.106 0.000 1.077 181 L CA 1.261 55.870 54.840 -0.385 0.000 0.747 181 L CB -1.750 39.769 42.059 -0.900 0.000 0.896 181 L HN 0.243 nan 8.230 nan 0.000 0.432 182 P HA -0.176 nan 4.420 nan 0.000 0.216 182 P C 1.289 178.588 177.300 -0.002 0.000 1.150 182 P CA 1.393 64.536 63.100 0.071 0.000 0.837 182 P CB 0.059 31.733 31.700 -0.043 0.000 0.786 183 K N -0.648 119.655 120.400 -0.162 0.000 2.025 183 K HA -0.035 4.314 4.320 0.048 0.000 0.207 183 K C 2.085 178.691 176.600 0.011 0.000 1.049 183 K CA 1.084 57.225 56.287 -0.243 0.000 0.933 183 K CB -0.732 31.510 32.500 -0.429 0.000 0.714 183 K HN 0.123 nan 8.250 nan 0.000 0.438 184 L N 0.417 121.653 121.223 0.021 0.000 2.079 184 L HA -0.233 4.136 4.340 0.048 0.000 0.210 184 L C 2.715 179.640 176.870 0.090 0.000 1.081 184 L CA 1.252 56.120 54.840 0.048 0.000 0.752 184 L CB -0.630 41.448 42.059 0.031 0.000 0.896 184 L HN 0.419 nan 8.230 nan 0.000 0.433 185 H N 0.604 119.729 119.070 0.091 0.000 2.321 185 H HA -0.173 4.411 4.556 0.047 0.000 0.300 185 H C 2.376 177.745 175.328 0.069 0.000 1.087 185 H CA 1.986 58.147 56.048 0.188 0.000 1.319 185 H CB 0.159 30.105 29.762 0.306 0.000 1.379 185 H HN 0.277 nan 8.280 nan 0.000 0.501 186 I N 0.262 120.813 120.570 -0.030 0.000 2.163 186 I HA -0.279 3.920 4.170 0.048 0.000 0.243 186 I C 2.734 178.608 176.117 -0.405 0.000 1.085 186 I CA 0.982 62.206 61.300 -0.126 0.000 1.347 186 I CB -0.276 37.805 38.000 0.135 0.000 1.044 186 I HN 0.087 nan 8.210 nan 0.000 0.408 187 V N 0.457 120.056 119.914 -0.526 0.000 2.252 187 V HA -0.357 3.792 4.120 0.048 0.000 0.249 187 V C 2.476 178.378 176.094 -0.321 0.000 1.056 187 V CA 2.004 63.805 62.300 -0.832 0.000 1.022 187 V CB -0.829 30.709 31.823 -0.475 0.000 0.641 187 V HN 0.490 nan 8.190 nan 0.000 0.445 188 Q N -0.680 119.026 119.800 -0.156 0.000 2.030 188 Q HA -0.180 4.189 4.340 0.048 0.000 0.204 188 Q C 2.383 178.334 176.000 -0.082 0.000 0.986 188 Q CA 2.039 57.810 55.803 -0.054 0.000 0.843 188 Q CB -0.376 28.358 28.738 -0.007 0.000 0.904 188 Q HN 0.563 nan 8.270 nan 0.000 0.420 189 V N 0.270 120.066 119.914 -0.197 0.000 2.295 189 V HA -0.214 3.935 4.120 0.048 0.000 0.246 189 V C 2.275 178.331 176.094 -0.063 0.000 1.049 189 V CA 1.444 63.646 62.300 -0.163 0.000 1.024 189 V CB -0.416 31.256 31.823 -0.252 0.000 0.648 189 V HN 0.172 nan 8.190 nan 0.000 0.447 190 V N -1.173 118.702 119.914 -0.064 0.000 2.358 190 V HA -0.246 3.903 4.120 0.048 0.000 0.246 190 V C 2.512 178.750 176.094 0.239 0.000 1.047 190 V CA 2.052 64.407 62.300 0.092 0.000 1.035 190 V CB -0.719 31.059 31.823 -0.075 0.000 0.658 190 V HN 0.626 nan 8.190 nan 0.000 0.452 191 C N -0.214 119.227 119.300 0.235 0.000 2.425 191 C HA -0.153 4.335 4.460 0.048 0.000 0.277 191 C C 2.786 177.945 174.990 0.282 0.000 1.280 191 C CA 1.356 60.590 59.018 0.359 0.000 1.744 191 C CB -0.882 27.164 27.740 0.509 0.000 1.989 191 C HN 0.599 nan 8.230 nan 0.000 0.491 192 K N 1.369 121.865 120.400 0.160 0.000 2.026 192 K HA -0.220 4.128 4.320 0.048 0.000 0.208 192 K C 2.121 178.739 176.600 0.031 0.000 1.048 192 K CA 1.779 58.117 56.287 0.085 0.000 0.929 192 K CB -0.141 32.370 32.500 0.018 0.000 0.713 192 K HN 0.290 nan 8.250 nan 0.000 0.439 193 K N -0.192 120.187 120.400 -0.035 0.000 2.026 193 K HA -0.152 4.196 4.320 0.048 0.000 0.208 193 K C 1.458 177.917 176.600 -0.234 0.000 1.048 193 K CA 1.764 57.920 56.287 -0.218 0.000 0.929 193 K CB -0.242 32.001 32.500 -0.428 0.000 0.713 193 K HN 0.257 nan 8.250 nan 0.000 0.439 194 Y N -0.647 119.682 120.300 0.049 0.000 2.449 194 Y HA 0.289 4.867 4.550 0.047 0.000 0.254 194 Y C 1.336 177.248 175.900 0.019 0.000 1.140 194 Y CA -0.021 58.096 58.100 0.027 0.000 1.272 194 Y CB 0.792 39.260 38.460 0.012 0.000 1.114 194 Y HN -0.045 nan 8.280 nan 0.000 0.525 195 R N -1.110 119.505 120.500 0.192 0.000 2.544 195 R HA 0.259 4.628 4.340 0.048 0.000 0.303 195 R C 1.177 177.595 176.300 0.197 0.000 0.939 195 R CA 0.627 56.834 56.100 0.178 0.000 1.102 195 R CB 0.554 30.987 30.300 0.221 0.000 1.440 195 R HN 0.257 nan 8.270 nan 0.000 0.532 196 G N 2.265 111.160 108.800 0.159 0.000 2.225 196 G HA2 -0.321 3.668 3.960 0.048 0.000 0.267 196 G HA3 -0.321 3.668 3.960 0.048 0.000 0.267 196 G C -0.177 174.824 174.900 0.170 0.000 1.024 196 G CA 0.666 45.839 45.100 0.122 0.000 0.784 196 G HN 0.344 nan 8.290 nan 0.000 0.507 197 F N 2.337 122.346 119.950 0.098 0.000 2.420 197 F HA 0.687 5.241 4.527 0.045 0.000 0.342 197 F C 0.652 176.490 175.800 0.063 0.000 1.113 197 F CA 0.095 58.156 58.000 0.100 0.000 1.059 197 F CB 1.620 40.737 39.000 0.195 0.000 1.128 197 F HN 0.284 nan 8.300 nan 0.000 0.475 198 T N 3.997 118.139 114.554 -0.686 0.000 2.916 198 T HA 0.573 4.952 4.350 0.048 0.000 0.292 198 T C -0.266 173.943 174.700 -0.819 0.000 1.055 198 T CA -0.909 60.888 62.100 -0.504 0.000 1.009 198 T CB 1.406 70.130 68.868 -0.241 0.000 1.118 198 T HN 0.550 nan 8.240 nan 0.000 0.497 199 I N 2.851 123.216 120.570 -0.342 0.000 2.587 199 I HA 0.203 4.402 4.170 0.048 0.000 0.284 199 I C -2.063 173.939 176.117 -0.192 0.000 1.134 199 I CA -1.895 59.264 61.300 -0.234 0.000 1.410 199 I CB 0.361 38.300 38.000 -0.103 0.000 1.392 199 I HN 0.421 nan 8.210 nan 0.000 0.545 200 P HA -0.042 nan 4.420 nan 0.000 0.264 200 P C 0.489 177.694 177.300 -0.158 0.000 1.183 200 P CA 0.020 62.846 63.100 -0.456 0.000 0.763 200 P CB 0.474 31.651 31.700 -0.872 0.000 0.807 201 E N 2.592 122.688 120.200 -0.173 0.000 2.209 201 E HA -0.192 4.187 4.350 0.048 0.000 0.196 201 E C 1.832 178.401 176.600 -0.052 0.000 0.993 201 E CA 1.447 57.705 56.400 -0.238 0.000 0.819 201 E CB -0.529 29.021 29.700 -0.250 0.000 0.745 201 E HN 0.514 nan 8.360 nan 0.000 0.477 202 A N 0.731 123.528 122.820 -0.038 0.000 2.125 202 A HA -0.109 4.240 4.320 0.048 0.000 0.219 202 A C 0.644 178.421 177.584 0.323 0.000 1.156 202 A CA 0.408 52.500 52.037 0.092 0.000 0.671 202 A CB -0.356 18.690 19.000 0.077 0.000 0.794 202 A HN 0.018 nan 8.150 nan 0.000 0.459 203 F N 0.963 120.992 119.950 0.130 0.000 2.499 203 F HA 0.295 4.851 4.527 0.048 0.000 0.353 203 F C 1.152 177.058 175.800 0.178 0.000 1.196 203 F CA -1.143 56.934 58.000 0.128 0.000 1.244 203 F CB -0.014 39.047 39.000 0.102 0.000 1.577 203 F HN 0.130 nan 8.300 nan 0.000 0.614 204 R N 0.999 121.664 120.500 0.275 0.000 2.092 204 R HA -0.085 4.284 4.340 0.048 0.000 0.231 204 R C 2.306 178.705 176.300 0.165 0.000 1.119 204 R CA 0.996 57.213 56.100 0.195 0.000 0.970 204 R CB -1.051 29.313 30.300 0.106 0.000 0.864 204 R HN 0.621 nan 8.270 nan 0.000 0.440 205 G N 0.678 109.546 108.800 0.113 0.000 2.421 205 G HA2 -0.202 3.787 3.960 0.048 0.000 0.216 205 G HA3 -0.202 3.787 3.960 0.048 0.000 0.216 205 G C 1.576 176.543 174.900 0.112 0.000 1.171 205 G CA 0.906 46.044 45.100 0.063 0.000 0.775 205 G HN 0.176 nan 8.290 nan 0.000 0.543 206 V N 0.402 120.396 119.914 0.133 0.000 2.358 206 V HA -0.173 3.975 4.120 0.048 0.000 0.246 206 V C 2.542 178.690 176.094 0.090 0.000 1.047 206 V CA 1.807 64.185 62.300 0.130 0.000 1.035 206 V CB -0.659 31.227 31.823 0.104 0.000 0.658 206 V HN 0.430 nan 8.190 nan 0.000 0.452 207 H N 0.380 119.551 119.070 0.169 0.000 2.389 207 H HA -0.048 4.538 4.556 0.050 0.000 0.299 207 H C 2.592 177.990 175.328 0.116 0.000 1.081 207 H CA 1.659 57.786 56.048 0.131 0.000 1.345 207 H CB 0.019 29.835 29.762 0.091 0.000 1.393 207 H HN 0.393 nan 8.280 nan 0.000 0.520 208 R N -0.208 120.419 120.500 0.211 0.000 2.081 208 R HA -0.173 4.196 4.340 0.048 0.000 0.235 208 R C 2.269 178.648 176.300 0.133 0.000 1.131 208 R CA 1.403 57.581 56.100 0.130 0.000 0.960 208 R CB -0.462 29.883 30.300 0.075 0.000 0.856 208 R HN 0.263 nan 8.270 nan 0.000 0.436 209 Y N 1.659 121.961 120.300 0.003 0.000 2.097 209 Y HA -0.183 4.381 4.550 0.023 0.000 0.282 209 Y C 1.847 177.743 175.900 -0.007 0.000 1.152 209 Y CA 1.402 59.492 58.100 -0.016 0.000 1.136 209 Y CB -0.466 37.987 38.460 -0.011 0.000 0.975 209 Y HN -0.053 nan 8.280 nan 0.000 0.498 210 L N -1.044 120.133 121.223 -0.076 0.000 2.083 210 L HA -0.209 4.160 4.340 0.048 0.000 0.209 210 L C 2.813 179.737 176.870 0.090 0.000 1.083 210 L CA 1.574 56.324 54.840 -0.151 0.000 0.752 210 L CB -0.873 41.244 42.059 0.097 0.000 0.899 210 L HN 0.211 nan 8.230 nan 0.000 0.433 211 S N 0.236 116.042 115.700 0.176 0.000 2.356 211 S HA -0.173 4.326 4.470 0.048 0.000 0.223 211 S C 1.841 176.515 174.600 0.123 0.000 1.032 211 S CA 1.628 59.944 58.200 0.194 0.000 1.005 211 S CB -0.199 63.086 63.200 0.141 0.000 0.867 211 S HN 0.451 nan 8.310 nan 0.000 0.449 212 N N 1.806 120.536 118.700 0.050 0.000 2.166 212 N HA 0.003 4.772 4.740 0.048 0.000 0.186 212 N C 1.840 177.447 175.510 0.162 0.000 1.019 212 N CA 1.341 54.408 53.050 0.029 0.000 0.856 212 N CB -0.854 37.530 38.487 -0.172 0.000 0.993 212 N HN 0.518 nan 8.380 nan 0.000 0.426 213 A N 0.245 123.088 122.820 0.038 0.000 1.897 213 A HA -0.095 4.254 4.320 0.048 0.000 0.215 213 A C 1.739 179.315 177.584 -0.014 0.000 1.181 213 A CA 0.855 52.796 52.037 -0.160 0.000 0.620 213 A CB -0.850 17.652 19.000 -0.831 0.000 0.821 213 A HN 0.250 nan 8.150 nan 0.000 0.443 214 Y N -0.054 120.357 120.300 0.184 0.000 2.403 214 Y HA -0.013 4.575 4.550 0.063 0.000 0.291 214 Y C 2.591 178.532 175.900 0.068 0.000 1.143 214 Y CA 0.519 58.724 58.100 0.175 0.000 1.257 214 Y CB -0.422 38.107 38.460 0.114 0.000 0.984 214 Y HN 0.323 nan 8.280 nan 0.000 0.550 215 A N -0.505 122.415 122.820 0.167 0.000 2.235 215 A HA 0.058 4.407 4.320 0.048 0.000 0.208 215 A C 0.946 178.565 177.584 0.060 0.000 1.172 215 A CA 0.169 52.266 52.037 0.101 0.000 0.786 215 A CB -0.144 18.909 19.000 0.088 0.000 0.804 215 A HN -0.044 nan 8.150 nan 0.000 0.479 216 R N 0.397 120.918 120.500 0.036 0.000 2.338 216 R HA 0.277 4.646 4.340 0.048 0.000 0.317 216 R C 0.029 176.231 176.300 -0.164 0.000 0.968 216 R CA -0.502 55.564 56.100 -0.057 0.000 0.849 216 R CB 0.984 31.223 30.300 -0.102 0.000 1.128 216 R HN 0.255 nan 8.270 nan 0.000 0.448 217 E N 1.997 122.065 120.200 -0.220 0.000 2.204 217 E HA -0.173 4.205 4.350 0.048 0.000 0.195 217 E C 0.923 177.031 176.600 -0.820 0.000 0.990 217 E CA 1.274 57.470 56.400 -0.340 0.000 0.821 217 E CB 0.412 30.030 29.700 -0.137 0.000 0.750 217 E HN 0.521 nan 8.360 nan 0.000 0.477 218 E N 0.027 119.592 120.200 -1.059 0.000 2.118 218 E HA -0.171 4.208 4.350 0.048 0.000 0.195 218 E C 1.632 177.787 176.600 -0.741 0.000 0.992 218 E CA 1.009 56.561 56.400 -1.413 0.000 0.804 218 E CB -0.255 28.824 29.700 -1.036 0.000 0.741 218 E HN 0.223 nan 8.360 nan 0.000 0.458 219 F N 0.539 120.119 119.950 -0.617 0.000 2.164 219 F HA 0.204 4.774 4.527 0.071 0.000 0.287 219 F C 2.125 177.686 175.800 -0.398 0.000 1.086 219 F CA 1.105 58.816 58.000 -0.482 0.000 1.249 219 F CB -0.765 37.944 39.000 -0.485 0.000 1.059 219 F HN -0.012 nan 8.300 nan 0.000 0.490 220 A N -0.810 121.697 122.820 -0.521 0.000 1.902 220 A HA -0.183 4.166 4.320 0.048 0.000 0.217 220 A C 2.370 179.709 177.584 -0.408 0.000 1.181 220 A CA 2.017 53.749 52.037 -0.509 0.000 0.623 220 A CB -1.425 17.471 19.000 -0.173 0.000 0.818 220 A HN 0.439 nan 8.150 nan 0.000 0.443 221 S N -0.841 114.665 115.700 -0.324 0.000 2.489 221 S HA -0.065 4.434 4.470 0.048 0.000 0.228 221 S C 1.763 176.250 174.600 -0.189 0.000 0.995 221 S CA 1.632 59.737 58.200 -0.158 0.000 0.934 221 S CB -0.439 62.782 63.200 0.034 0.000 0.771 221 S HN 0.818 nan 8.310 nan 0.000 0.522 222 T N -1.716 112.614 114.554 -0.374 0.000 3.086 222 T HA 0.282 4.661 4.350 0.048 0.000 0.250 222 T C 0.511 175.072 174.700 -0.231 0.000 1.074 222 T CA -0.305 61.559 62.100 -0.393 0.000 0.988 222 T CB -0.829 67.665 68.868 -0.623 0.000 0.988 222 T HN 0.235 nan 8.240 nan 0.000 0.530 223 C N 3.956 123.059 119.300 -0.327 0.000 2.585 223 C HA 0.468 4.956 4.460 0.048 0.000 0.406 223 C C -1.767 173.186 174.990 -0.062 0.000 1.312 223 C CA -1.433 57.423 59.018 -0.271 0.000 1.924 223 C CB 0.127 27.523 27.740 -0.574 0.000 2.578 223 C HN 0.444 nan 8.230 nan 0.000 0.580 224 P HA 0.170 nan 4.420 nan 0.000 0.269 224 P C -0.438 176.922 177.300 0.100 0.000 1.215 224 P CA -0.030 63.126 63.100 0.092 0.000 0.780 224 P CB 0.380 32.159 31.700 0.133 0.000 0.898 225 D N -0.070 120.379 120.400 0.082 0.000 2.378 225 D HA -0.037 4.632 4.640 0.048 0.000 0.238 225 D C 0.357 176.712 176.300 0.091 0.000 1.180 225 D CA -0.063 53.981 54.000 0.073 0.000 0.895 225 D CB 0.140 40.970 40.800 0.050 0.000 1.192 225 D HN 0.186 nan 8.370 nan 0.000 0.438 226 D N 0.246 120.689 120.400 0.071 0.000 2.123 226 D HA -0.168 4.501 4.640 0.048 0.000 0.196 226 D C 1.606 177.938 176.300 0.054 0.000 0.992 226 D CA 1.165 55.195 54.000 0.050 0.000 0.833 226 D CB -0.091 40.716 40.800 0.011 0.000 0.954 226 D HN 0.600 nan 8.370 nan 0.000 0.455 227 E N 0.089 120.318 120.200 0.049 0.000 2.110 227 E HA -0.197 4.182 4.350 0.048 0.000 0.193 227 E C 1.883 178.536 176.600 0.088 0.000 0.988 227 E CA 0.787 57.219 56.400 0.054 0.000 0.804 227 E CB 0.044 29.768 29.700 0.040 0.000 0.745 227 E HN 0.212 nan 8.360 nan 0.000 0.458 228 E N 1.161 121.418 120.200 0.096 0.000 2.072 228 E HA -0.137 4.242 4.350 0.048 0.000 0.191 228 E C 1.898 178.596 176.600 0.164 0.000 0.985 228 E CA 0.860 57.331 56.400 0.118 0.000 0.801 228 E CB -0.135 29.630 29.700 0.109 0.000 0.750 228 E HN 0.214 nan 8.360 nan 0.000 0.452 229 I N 0.530 121.203 120.570 0.173 0.000 2.179 229 I HA -0.259 3.939 4.170 0.048 0.000 0.242 229 I C 2.235 178.538 176.117 0.310 0.000 1.088 229 I CA 1.514 62.957 61.300 0.238 0.000 1.357 229 I CB -0.356 37.743 38.000 0.164 0.000 1.051 229 I HN 0.178 nan 8.210 nan 0.000 0.409 230 E N 0.568 120.904 120.200 0.227 0.000 2.085 230 E HA -0.267 4.112 4.350 0.048 0.000 0.194 230 E C 2.113 178.928 176.600 0.359 0.000 0.994 230 E CA 1.197 57.773 56.400 0.294 0.000 0.801 230 E CB -0.194 29.567 29.700 0.102 0.000 0.743 230 E HN 0.278 nan 8.360 nan 0.000 0.453 231 L N 0.909 122.274 121.223 0.237 0.000 2.046 231 L HA -0.106 4.263 4.340 0.048 0.000 0.208 231 L C 2.154 179.138 176.870 0.190 0.000 1.077 231 L CA 1.920 56.875 54.840 0.193 0.000 0.747 231 L CB -0.566 41.572 42.059 0.130 0.000 0.896 231 L HN 0.047 nan 8.230 nan 0.000 0.432 232 A N -2.030 120.918 122.820 0.213 0.000 2.125 232 A HA -0.195 4.154 4.320 0.048 0.000 0.219 232 A C 1.725 179.321 177.584 0.019 0.000 1.156 232 A CA 1.388 53.505 52.037 0.135 0.000 0.671 232 A CB -0.864 18.244 19.000 0.179 0.000 0.794 232 A HN 0.602 nan 8.150 nan 0.000 0.459 233 Y N -0.453 119.922 120.300 0.126 0.000 2.457 233 Y HA 0.103 4.681 4.550 0.047 0.000 0.263 233 Y C 1.855 177.695 175.900 -0.099 0.000 1.164 233 Y CA 0.045 58.159 58.100 0.023 0.000 1.274 233 Y CB 0.474 38.971 38.460 0.061 0.000 1.097 233 Y HN 0.272 nan 8.280 nan 0.000 0.523 234 E N 0.320 120.586 120.200 0.109 0.000 2.268 234 E HA -0.171 4.208 4.350 0.048 0.000 0.195 234 E C 0.768 177.351 176.600 -0.028 0.000 0.995 234 E CA 1.081 57.523 56.400 0.070 0.000 0.836 234 E CB 0.025 29.801 29.700 0.126 0.000 0.763 234 E HN 0.628 nan 8.360 nan 0.000 0.491 235 Q N -0.104 119.660 119.800 -0.059 0.000 2.175 235 Q HA 0.150 4.518 4.340 0.048 0.000 0.225 235 Q C 1.087 177.012 176.000 -0.124 0.000 0.837 235 Q CA -0.201 55.556 55.803 -0.078 0.000 1.032 235 Q CB 1.143 29.848 28.738 -0.055 0.000 1.137 235 Q HN 0.006 nan 8.270 nan 0.000 0.483 236 V N -0.790 119.022 119.914 -0.170 0.000 3.054 236 V HA 0.235 4.383 4.120 0.048 0.000 0.227 236 V C 0.716 176.702 176.094 -0.179 0.000 1.252 236 V CA 0.370 62.552 62.300 -0.195 0.000 1.279 236 V CB 0.069 31.684 31.823 -0.346 0.000 1.118 236 V HN 0.245 nan 8.190 nan 0.000 0.504 237 A N 1.787 124.472 122.820 -0.224 0.000 2.498 237 A HA 0.397 4.746 4.320 0.048 0.000 0.239 237 A C 0.037 177.441 177.584 -0.300 0.000 1.068 237 A CA 0.442 52.258 52.037 -0.368 0.000 0.766 237 A CB 0.022 18.490 19.000 -0.886 0.000 1.003 237 A HN 0.324 nan 8.150 nan 0.000 0.497 238 K N 0.927 121.187 120.400 -0.234 0.000 2.259 238 K HA 0.619 4.968 4.320 0.048 0.000 0.252 238 K C -0.155 176.379 176.600 -0.110 0.000 0.936 238 K CA -0.381 55.817 56.287 -0.149 0.000 0.810 238 K CB 2.103 34.527 32.500 -0.127 0.000 1.143 238 K HN 0.789 nan 8.250 nan 0.000 0.427 239 A N 3.307 126.095 122.820 -0.052 0.000 2.371 239 A HA 0.401 4.750 4.320 0.048 0.000 0.257 239 A C 0.372 177.936 177.584 -0.033 0.000 1.089 239 A CA -0.409 51.619 52.037 -0.015 0.000 0.794 239 A CB 0.128 19.137 19.000 0.015 0.000 1.029 239 A HN 0.658 nan 8.150 nan 0.000 0.488 240 L N 0.000 121.208 121.223 -0.025 0.000 2.949 240 L HA 0.000 4.369 4.340 0.048 0.000 0.249 240 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 240 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502