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 3fz3_1_F DATA FIRST_RESID 27 DATA SEQUENCE SPQNQcQLNQ LQAREPDNRI QAEAGQIETW NFNQGDFQcA GVAASRITIQ DATA SEQUENCE RNGLHLPSYS NAPQLIYIVQ GRGVLGAVFS GcPETFEESQ QXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRQ LDRHQKTRRI REGDVVAIPA GVAYWSYNDG DQELVAVNLF DATA SEQUENCE HVSSDHNQLD QNPRKFYLAG NPENEFNQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX NGNNVFSGFN TQLLAQALNV NEETARNLQG QNDNRNQIIQ DATA SEQUENCE VRGNLDFVQP PRGRQEREHE ERQQEQLQQE RQQXXXXXXX XGLEETFcSL DATA SEQUENCE RLKENIGNPE RADIFSPRAG RISTLNSHNL PILRFLRLSA ERGFFYRNGI DATA SEQUENCE YSPHWNVNAH SVVYVIRGNA RVQVVNENGD AILDQEVQQG QLFIVPQNHG DATA SEQUENCE VIQQAGNQGF EYFAFKTEEN AFINTLAGRT SFLRALPDEV LANAYQISRE DATA SEQUENCE QARQLKYNRQ ETIALSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.615 174.600 0.025 0.000 1.055 27 S CA 0.000 58.213 58.200 0.021 0.000 1.107 27 S CB 0.000 63.211 63.200 0.018 0.000 0.593 28 P HA -0.161 nan 4.420 nan 0.000 0.222 28 P C 1.614 178.931 177.300 0.028 0.000 1.147 28 P CA 0.964 64.082 63.100 0.030 0.000 0.790 28 P CB 0.072 31.790 31.700 0.030 0.000 0.780 29 Q N -0.883 118.931 119.800 0.024 0.000 2.291 29 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 29 Q C 0.654 176.669 176.000 0.024 0.000 0.970 29 Q CA 1.164 56.980 55.803 0.022 0.000 0.876 29 Q CB -0.669 28.079 28.738 0.017 0.000 0.935 29 Q HN 0.373 nan 8.270 nan 0.000 0.455 30 N N 0.991 119.705 118.700 0.024 0.000 2.197 30 N HA 0.014 4.754 4.740 0.000 0.000 0.228 30 N C 0.940 176.467 175.510 0.027 0.000 1.212 30 N CA 0.160 53.225 53.050 0.025 0.000 0.883 30 N CB 0.552 39.051 38.487 0.019 0.000 1.107 30 N HN 0.451 nan 8.380 nan 0.000 0.519 31 Q N -0.525 119.293 119.800 0.029 0.000 2.515 31 Q HA -0.001 4.339 4.340 0.000 0.000 0.215 31 Q C 0.849 176.861 176.000 0.020 0.000 0.983 31 Q CA 1.037 56.856 55.803 0.027 0.000 0.905 31 Q CB -0.322 28.435 28.738 0.031 0.000 0.961 31 Q HN 0.151 nan 8.270 nan 0.000 0.503 32 c N 0.617 119.235 118.600 0.029 0.000 3.104 32 c HA 0.175 4.745 4.570 0.000 0.000 0.284 32 c C 0.323 174.441 174.090 0.046 0.000 1.326 32 c CA -0.424 55.922 56.329 0.028 0.000 1.725 32 c CB -0.312 42.233 42.510 0.058 0.000 2.156 32 c HN 0.480 nan 8.230 nan 0.000 0.638 33 Q N 1.469 121.293 119.800 0.040 0.000 3.026 33 Q HA 0.294 4.634 4.340 0.000 0.000 0.258 33 Q C -0.644 175.374 176.000 0.031 0.000 1.388 33 Q CA 0.370 56.198 55.803 0.042 0.000 1.000 33 Q CB 0.051 28.807 28.738 0.029 0.000 1.634 33 Q HN 0.623 nan 8.270 nan 0.000 0.571 34 L N 1.186 122.429 121.223 0.033 0.000 2.331 34 L HA 0.138 4.478 4.340 0.000 0.000 0.278 34 L C 1.284 178.167 176.870 0.021 0.000 1.106 34 L CA -0.476 54.373 54.840 0.015 0.000 0.824 34 L CB 0.581 42.632 42.059 -0.012 0.000 1.142 34 L HN 0.442 nan 8.230 nan 0.000 0.443 35 N N 1.389 120.097 118.700 0.013 0.000 2.207 35 N HA -0.096 4.644 4.740 0.000 0.000 0.182 35 N C 0.629 176.142 175.510 0.006 0.000 1.020 35 N CA 1.039 54.095 53.050 0.010 0.000 0.858 35 N CB 0.249 38.740 38.487 0.007 0.000 0.991 35 N HN 0.523 nan 8.380 nan 0.000 0.427 36 Q N 0.636 120.438 119.800 0.003 0.000 2.781 36 Q HA 0.282 4.622 4.340 0.000 0.000 0.316 36 Q C -1.272 174.726 176.000 -0.003 0.000 0.768 36 Q CA -0.133 55.669 55.803 -0.002 0.000 1.035 36 Q CB -0.319 28.419 28.738 -0.001 0.000 1.466 36 Q HN 0.130 nan 8.270 nan 0.000 0.379 37 L N 1.333 122.551 121.223 -0.010 0.000 2.903 37 L HA -0.196 4.144 4.340 0.000 0.000 0.325 37 L C 0.108 176.976 176.870 -0.004 0.000 1.225 37 L CA 1.152 55.985 54.840 -0.012 0.000 0.851 37 L CB -0.015 42.029 42.059 -0.026 0.000 1.136 37 L HN 0.434 nan 8.230 nan 0.000 0.534 38 Q N 1.616 121.429 119.800 0.021 0.000 2.389 38 Q HA 0.650 4.990 4.340 0.000 0.000 0.277 38 Q C -0.527 175.525 176.000 0.087 0.000 1.082 38 Q CA -0.686 55.139 55.803 0.036 0.000 0.810 38 Q CB 2.263 31.032 28.738 0.052 0.000 1.374 38 Q HN 0.744 nan 8.270 nan 0.000 0.422 39 A N 2.105 124.982 122.820 0.095 0.000 2.477 39 A HA 0.492 4.812 4.320 0.000 0.000 0.246 39 A C -0.444 177.283 177.584 0.238 0.000 1.078 39 A CA 0.269 52.426 52.037 0.201 0.000 0.770 39 A CB 0.284 19.389 19.000 0.175 0.000 1.011 39 A HN 0.652 nan 8.150 nan 0.000 0.494 40 R N 1.264 121.981 120.500 0.361 0.000 2.771 40 R HA 0.434 4.774 4.340 0.000 0.000 0.274 40 R C -1.021 175.654 176.300 0.625 0.000 0.987 40 R CA -0.621 55.726 56.100 0.412 0.000 0.908 40 R CB 1.438 31.955 30.300 0.361 0.000 1.213 40 R HN 0.837 nan 8.270 nan 0.000 0.468 41 E N 2.624 123.039 120.200 0.357 0.000 2.349 41 E HA 0.261 4.611 4.350 0.000 0.000 0.262 41 E C -2.367 174.122 176.600 -0.184 0.000 1.088 41 E CA -1.699 54.822 56.400 0.200 0.000 0.899 41 E CB 0.408 30.161 29.700 0.089 0.000 1.044 41 E HN 0.319 nan 8.360 nan 0.000 0.420 42 P HA -0.022 nan 4.420 nan 0.000 0.268 42 P C -0.488 176.552 177.300 -0.434 0.000 1.208 42 P CA 0.267 62.715 63.100 -1.087 0.000 0.777 42 P CB 0.392 31.457 31.700 -1.058 0.000 0.875 43 D N -1.069 119.145 120.400 -0.311 0.000 2.535 43 D HA 0.183 4.823 4.640 0.000 0.000 0.229 43 D C -0.267 175.954 176.300 -0.131 0.000 1.238 43 D CA -0.293 53.614 54.000 -0.155 0.000 0.824 43 D CB -0.286 40.468 40.800 -0.077 0.000 1.045 43 D HN 0.160 nan 8.370 nan 0.000 0.500 44 N N -0.568 118.036 118.700 -0.160 0.000 2.367 44 N HA 0.461 5.201 4.740 0.000 0.000 0.278 44 N C -1.732 173.693 175.510 -0.142 0.000 1.117 44 N CA -0.622 52.353 53.050 -0.125 0.000 0.867 44 N CB 1.586 40.013 38.487 -0.100 0.000 1.649 44 N HN -0.061 nan 8.380 nan 0.000 0.479 45 R N 1.536 121.965 120.500 -0.118 0.000 2.711 45 R HA 0.705 5.045 4.340 0.000 0.000 0.284 45 R C -0.855 175.384 176.300 -0.102 0.000 0.968 45 R CA -0.620 55.411 56.100 -0.114 0.000 0.924 45 R CB 1.660 31.902 30.300 -0.097 0.000 1.162 45 R HN 0.481 nan 8.270 nan 0.000 0.465 46 I N 1.020 121.527 120.570 -0.105 0.000 2.608 46 I HA 0.251 4.421 4.170 0.000 0.000 0.295 46 I C -0.892 175.170 176.117 -0.092 0.000 1.049 46 I CA -0.580 60.659 61.300 -0.101 0.000 1.063 46 I CB 2.231 40.159 38.000 -0.120 0.000 1.248 46 I HN 0.443 nan 8.210 nan 0.000 0.424 47 Q N 4.544 124.295 119.800 -0.081 0.000 2.309 47 Q HA 0.903 5.243 4.340 0.000 0.000 0.264 47 Q C -1.505 174.452 176.000 -0.072 0.000 1.008 47 Q CA -0.507 55.253 55.803 -0.071 0.000 0.853 47 Q CB 2.040 30.744 28.738 -0.058 0.000 1.314 47 Q HN 0.752 nan 8.270 nan 0.000 0.448 48 A N 2.421 125.202 122.820 -0.064 0.000 2.532 48 A HA 0.400 4.720 4.320 0.000 0.000 0.290 48 A C 0.396 177.954 177.584 -0.043 0.000 1.143 48 A CA -0.074 51.927 52.037 -0.060 0.000 0.728 48 A CB 1.152 20.112 19.000 -0.066 0.000 1.317 48 A HN 1.000 nan 8.150 nan 0.000 0.414 49 E N 0.147 120.325 120.200 -0.036 0.000 2.108 49 E HA -0.217 4.134 4.350 0.000 0.000 0.203 49 E C 0.993 177.582 176.600 -0.018 0.000 1.022 49 E CA 2.209 58.595 56.400 -0.024 0.000 0.823 49 E CB -0.094 29.596 29.700 -0.017 0.000 0.744 49 E HN 0.808 nan 8.360 nan 0.000 0.456 50 A N -0.198 122.613 122.820 -0.015 0.000 2.610 50 A HA 0.566 4.886 4.320 0.000 0.000 0.291 50 A C 0.251 177.821 177.584 -0.023 0.000 1.116 50 A CA 0.242 52.272 52.037 -0.011 0.000 0.963 50 A CB 0.932 19.936 19.000 0.008 0.000 1.220 50 A HN 0.409 nan 8.150 nan 0.000 0.530 51 G N -0.842 107.936 108.800 -0.037 0.000 2.335 51 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 51 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 51 G C -1.631 173.230 174.900 -0.064 0.000 1.261 51 G CA 0.015 45.086 45.100 -0.050 0.000 0.871 51 G HN 0.501 nan 8.290 nan 0.000 0.491 52 Q N -0.942 118.813 119.800 -0.076 0.000 2.456 52 Q HA 0.748 5.088 4.340 0.000 0.000 0.283 52 Q C -1.701 174.238 176.000 -0.102 0.000 1.084 52 Q CA -0.919 54.834 55.803 -0.083 0.000 0.801 52 Q CB 2.422 31.118 28.738 -0.069 0.000 1.434 52 Q HN 0.550 nan 8.270 nan 0.000 0.419 53 I N 2.525 123.030 120.570 -0.109 0.000 2.499 53 I HA 0.338 4.508 4.170 0.000 0.000 0.288 53 I C -0.989 175.057 176.117 -0.119 0.000 1.048 53 I CA -0.599 60.634 61.300 -0.113 0.000 1.062 53 I CB 2.118 40.041 38.000 -0.129 0.000 1.238 53 I HN 0.649 nan 8.210 nan 0.000 0.426 54 E N 4.404 124.533 120.200 -0.119 0.000 2.212 54 E HA 0.643 4.994 4.350 0.000 0.000 0.268 54 E C -0.868 175.627 176.600 -0.175 0.000 0.902 54 E CA -0.881 55.411 56.400 -0.181 0.000 0.779 54 E CB 2.450 31.998 29.700 -0.253 0.000 1.172 54 E HN 0.577 nan 8.360 nan 0.000 0.409 55 T N -1.364 113.073 114.554 -0.194 0.000 2.893 55 T HA 0.371 4.721 4.350 0.000 0.000 0.293 55 T C -0.814 173.823 174.700 -0.106 0.000 1.027 55 T CA -0.905 61.175 62.100 -0.034 0.000 0.988 55 T CB 0.902 69.769 68.868 -0.002 0.000 1.043 55 T HN 0.420 nan 8.240 nan 0.000 0.461 56 W N 2.387 123.672 121.300 -0.025 0.000 2.315 56 W HA 0.332 4.992 4.660 0.000 0.000 0.316 56 W C 0.551 176.948 176.519 -0.203 0.000 1.211 56 W CA -0.545 56.739 57.345 -0.102 0.000 1.201 56 W CB 1.268 30.610 29.460 -0.196 0.000 1.184 56 W HN 0.748 nan 8.180 nan 0.000 0.544 57 N N 2.816 121.522 118.700 0.011 0.000 2.452 57 N HA -0.061 4.679 4.740 0.000 0.000 0.266 57 N C 0.617 175.991 175.510 -0.227 0.000 1.209 57 N CA -0.038 52.943 53.050 -0.115 0.000 0.929 57 N CB 0.240 38.655 38.487 -0.120 0.000 1.063 57 N HN 0.283 nan 8.380 nan 0.000 0.472 58 F N 1.936 121.803 119.950 -0.138 0.000 2.604 58 F HA 0.271 4.798 4.527 0.000 0.000 0.298 58 F C 1.011 176.819 175.800 0.013 0.000 1.131 58 F CA 0.102 58.014 58.000 -0.146 0.000 1.457 58 F CB -0.185 38.742 39.000 -0.123 0.000 1.095 58 F HN 0.360 nan 8.300 nan 0.000 0.574 59 N N 1.194 119.643 118.700 -0.419 0.000 2.398 59 N HA -0.024 4.716 4.740 0.000 0.000 0.188 59 N C 0.045 175.545 175.510 -0.017 0.000 1.122 59 N CA 0.120 53.044 53.050 -0.211 0.000 0.866 59 N CB 0.002 38.272 38.487 -0.363 0.000 0.970 59 N HN 0.629 nan 8.380 nan 0.000 0.462 60 Q N -0.598 119.251 119.800 0.081 0.000 2.306 60 Q HA 0.335 4.675 4.340 0.000 0.000 0.241 60 Q C 1.261 177.357 176.000 0.160 0.000 0.948 60 Q CA -0.314 55.573 55.803 0.139 0.000 0.886 60 Q CB 0.703 29.567 28.738 0.210 0.000 1.227 60 Q HN -0.071 nan 8.270 nan 0.000 0.457 61 G N 3.030 111.886 108.800 0.094 0.000 2.703 61 G HA2 -0.421 3.539 3.960 0.000 0.000 0.222 61 G HA3 -0.421 3.539 3.960 0.000 0.000 0.222 61 G C 0.924 175.843 174.900 0.032 0.000 1.183 61 G CA 1.629 46.762 45.100 0.055 0.000 0.775 61 G HN 0.949 nan 8.290 nan 0.000 0.615 62 D N 0.512 120.912 120.400 -0.000 0.000 2.097 62 D HA -0.109 4.531 4.640 0.000 0.000 0.197 62 D C 2.194 178.401 176.300 -0.155 0.000 0.984 62 D CA 0.916 54.843 54.000 -0.122 0.000 0.826 62 D CB -1.067 39.613 40.800 -0.200 0.000 0.973 62 D HN 0.356 nan 8.370 nan 0.000 0.460 63 F N 0.965 120.922 119.950 0.011 0.000 2.154 63 F HA -0.126 4.401 4.527 0.000 0.000 0.301 63 F C 2.870 178.691 175.800 0.034 0.000 1.087 63 F CA 1.299 59.319 58.000 0.033 0.000 1.274 63 F CB -0.592 38.469 39.000 0.101 0.000 1.009 63 F HN -0.040 nan 8.300 nan 0.000 0.485 64 Q N -0.845 119.079 119.800 0.206 0.000 2.020 64 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 64 Q C 2.513 178.539 176.000 0.042 0.000 0.982 64 Q CA 1.920 57.803 55.803 0.132 0.000 0.838 64 Q CB -0.721 28.085 28.738 0.114 0.000 0.899 64 Q HN 0.541 nan 8.270 nan 0.000 0.423 65 c N 0.179 118.763 118.600 -0.026 0.000 2.336 65 c HA -0.289 4.281 4.570 0.000 0.000 0.275 65 c C 2.759 176.673 174.090 -0.293 0.000 1.175 65 c CA 1.577 57.833 56.329 -0.121 0.000 1.771 65 c CB -1.199 41.215 42.510 -0.161 0.000 2.030 65 c HN 0.644 nan 8.230 nan 0.000 0.442 66 A N -0.758 121.827 122.820 -0.392 0.000 2.070 66 A HA 0.251 4.571 4.320 0.000 0.000 0.220 66 A C 1.937 179.507 177.584 -0.024 0.000 1.159 66 A CA 1.897 53.649 52.037 -0.476 0.000 0.656 66 A CB -1.360 17.468 19.000 -0.285 0.000 0.800 66 A HN 2.003 nan 8.150 nan 0.000 0.453 67 G N -1.342 107.506 108.800 0.080 0.000 2.338 67 G HA2 -0.094 3.866 3.960 0.000 0.000 0.296 67 G HA3 -0.094 3.866 3.960 0.000 0.000 0.296 67 G C -0.104 174.974 174.900 0.296 0.000 1.040 67 G CA 0.413 45.624 45.100 0.185 0.000 1.004 67 G HN 0.996 nan 8.290 nan 0.000 0.509 68 V N -0.627 119.460 119.914 0.287 0.000 2.876 68 V HA 0.943 5.063 4.120 0.000 0.000 0.312 68 V C 0.363 176.647 176.094 0.317 0.000 1.085 68 V CA -0.276 62.209 62.300 0.308 0.000 0.945 68 V CB 2.047 34.037 31.823 0.279 0.000 1.017 68 V HN 1.370 nan 8.190 nan 0.000 0.428 69 A N 2.537 125.479 122.820 0.202 0.000 2.413 69 A HA 1.051 5.371 4.320 0.000 0.000 0.307 69 A C -0.595 177.130 177.584 0.234 0.000 1.087 69 A CA -0.246 51.857 52.037 0.109 0.000 0.750 69 A CB 1.992 20.909 19.000 -0.139 0.000 1.296 69 A HN 1.674 nan 8.150 nan 0.000 0.423 70 A N 0.421 123.370 122.820 0.214 0.000 2.486 70 A HA 0.893 5.213 4.320 0.000 0.000 0.300 70 A C -0.349 177.583 177.584 0.580 0.000 1.048 70 A CA 0.164 52.377 52.037 0.293 0.000 0.696 70 A CB 1.368 20.325 19.000 -0.071 0.000 1.278 70 A HN 2.388 nan 8.150 nan 0.000 0.405 71 S N 1.348 117.395 115.700 0.578 0.000 2.579 71 S HA 0.862 5.332 4.470 0.000 0.000 0.272 71 S C -0.915 173.931 174.600 0.409 0.000 1.141 71 S CA -0.794 57.702 58.200 0.493 0.000 0.843 71 S CB 1.957 65.370 63.200 0.354 0.000 1.122 71 S HN 1.041 nan 8.310 nan 0.000 0.468 72 R N 1.434 122.082 120.500 0.247 0.000 2.628 72 R HA 0.637 4.977 4.340 0.000 0.000 0.288 72 R C -1.861 174.453 176.300 0.022 0.000 0.980 72 R CA -0.771 55.408 56.100 0.132 0.000 0.891 72 R CB 1.561 31.948 30.300 0.144 0.000 1.188 72 R HN 0.824 nan 8.270 nan 0.000 0.450 73 I N 2.963 123.528 120.570 -0.008 0.000 2.582 73 I HA 0.407 4.577 4.170 0.000 0.000 0.292 73 I C -1.327 174.756 176.117 -0.057 0.000 1.066 73 I CA -0.252 61.013 61.300 -0.058 0.000 1.053 73 I CB 2.614 40.565 38.000 -0.082 0.000 1.241 73 I HN 0.632 nan 8.210 nan 0.000 0.421 74 T N 7.872 122.384 114.554 -0.069 0.000 2.848 74 T HA 0.621 4.971 4.350 0.000 0.000 0.285 74 T C -0.361 174.302 174.700 -0.061 0.000 0.995 74 T CA -0.388 61.681 62.100 -0.052 0.000 0.970 74 T CB 1.780 70.625 68.868 -0.039 0.000 0.976 74 T HN 0.363 nan 8.240 nan 0.000 0.441 75 I N 3.082 123.621 120.570 -0.051 0.000 2.468 75 I HA 0.265 4.435 4.170 0.000 0.000 0.284 75 I C 0.162 176.249 176.117 -0.050 0.000 1.038 75 I CA -0.873 60.399 61.300 -0.046 0.000 1.083 75 I CB 1.895 39.876 38.000 -0.032 0.000 1.223 75 I HN 0.506 nan 8.210 nan 0.000 0.443 76 Q N 4.180 123.954 119.800 -0.043 0.000 2.443 76 Q HA 0.323 4.663 4.340 0.000 0.000 0.232 76 Q C -0.302 175.661 176.000 -0.062 0.000 1.026 76 Q CA -0.797 54.981 55.803 -0.042 0.000 0.924 76 Q CB 0.570 29.291 28.738 -0.028 0.000 1.256 76 Q HN 0.327 nan 8.270 nan 0.000 0.519 77 R N 2.086 122.552 120.500 -0.056 0.000 2.500 77 R HA -0.112 4.228 4.340 0.000 0.000 0.281 77 R C -0.133 176.126 176.300 -0.069 0.000 0.953 77 R CA 0.473 56.531 56.100 -0.070 0.000 1.108 77 R CB -0.596 29.684 30.300 -0.033 0.000 0.901 77 R HN 0.631 nan 8.270 nan 0.000 0.410 78 N N -1.154 117.462 118.700 -0.141 0.000 2.708 78 N HA -0.163 4.578 4.740 0.000 0.000 0.251 78 N C -0.015 175.507 175.510 0.021 0.000 1.123 78 N CA 1.615 54.631 53.050 -0.057 0.000 0.739 78 N CB -1.184 37.371 38.487 0.113 0.000 1.113 78 N HN 0.825 nan 8.380 nan 0.000 0.561 79 G N -0.219 108.537 108.800 -0.074 0.000 2.415 79 G HA2 0.512 4.472 3.960 0.000 0.000 0.269 79 G HA3 0.512 4.472 3.960 0.000 0.000 0.269 79 G C -0.375 174.604 174.900 0.131 0.000 1.209 79 G CA -0.491 44.627 45.100 0.031 0.000 0.835 79 G HN 0.213 nan 8.290 nan 0.000 0.534 80 L N 2.538 123.894 121.223 0.222 0.000 2.319 80 L HA 0.315 4.655 4.340 0.000 0.000 0.281 80 L C -0.711 176.312 176.870 0.256 0.000 1.005 80 L CA -1.013 54.005 54.840 0.297 0.000 0.828 80 L CB 1.515 43.698 42.059 0.207 0.000 1.227 80 L HN 0.633 nan 8.230 nan 0.000 0.415 81 H N 5.358 124.528 119.070 0.165 0.000 2.742 81 H HA 0.338 4.894 4.556 0.000 0.000 0.302 81 H C -0.709 174.705 175.328 0.143 0.000 1.069 81 H CA 0.018 56.142 56.048 0.128 0.000 1.446 81 H CB 0.729 30.555 29.762 0.107 0.000 1.462 81 H HN 0.517 nan 8.280 nan 0.000 0.499 82 L N 7.360 128.671 121.223 0.147 0.000 2.453 82 L HA 0.270 4.610 4.340 0.000 0.000 0.261 82 L C -1.753 175.088 176.870 -0.048 0.000 1.179 82 L CA -1.967 52.919 54.840 0.077 0.000 0.813 82 L CB 0.706 42.850 42.059 0.141 0.000 1.110 82 L HN 0.626 nan 8.230 nan 0.000 0.466 83 P HA 0.127 nan 4.420 nan 0.000 0.276 83 P C -1.143 176.051 177.300 -0.176 0.000 1.230 83 P CA -0.196 62.850 63.100 -0.090 0.000 0.776 83 P CB 1.241 32.975 31.700 0.057 0.000 0.888 84 S N 1.910 117.381 115.700 -0.382 0.000 2.625 84 S HA 0.844 5.314 4.470 0.000 0.000 0.271 84 S C -1.226 173.288 174.600 -0.142 0.000 1.161 84 S CA -0.727 57.193 58.200 -0.467 0.000 0.820 84 S CB 1.402 63.953 63.200 -1.082 0.000 1.137 84 S HN 0.569 nan 8.310 nan 0.000 0.470 85 Y N -1.849 118.414 120.300 -0.062 0.000 2.655 85 Y HA 0.887 5.437 4.550 0.000 0.000 0.336 85 Y C -0.563 175.463 175.900 0.209 0.000 1.154 85 Y CA -0.959 57.197 58.100 0.093 0.000 1.055 85 Y CB 1.177 39.658 38.460 0.036 0.000 1.295 85 Y HN 0.871 nan 8.280 nan 0.000 0.465 86 S N 0.241 116.197 115.700 0.428 0.000 2.570 86 S HA 0.271 4.741 4.470 0.000 0.000 0.286 86 S C 0.236 175.062 174.600 0.377 0.000 1.099 86 S CA -0.495 57.940 58.200 0.392 0.000 0.913 86 S CB 0.894 64.352 63.200 0.430 0.000 1.085 86 S HN 0.925 nan 8.310 nan 0.000 0.480 87 N N 2.215 121.116 118.700 0.335 0.000 2.443 87 N HA 0.019 4.759 4.740 0.000 0.000 0.184 87 N C 0.287 175.892 175.510 0.159 0.000 1.037 87 N CA 0.770 53.952 53.050 0.220 0.000 0.896 87 N CB -0.451 38.153 38.487 0.196 0.000 0.959 87 N HN 0.559 nan 8.380 nan 0.000 0.442 88 A N 1.034 123.971 122.820 0.194 0.000 2.337 88 A HA 0.615 4.936 4.320 0.000 0.000 0.329 88 A C -2.568 175.164 177.584 0.247 0.000 1.146 88 A CA -1.788 50.370 52.037 0.203 0.000 0.800 88 A CB 1.199 20.327 19.000 0.213 0.000 1.220 88 A HN 0.048 nan 8.150 nan 0.000 0.472 89 P HA 0.204 nan 4.420 nan 0.000 0.269 89 P C -0.958 176.429 177.300 0.146 0.000 1.215 89 P CA 0.199 63.395 63.100 0.160 0.000 0.780 89 P CB 0.539 32.344 31.700 0.176 0.000 0.898 90 Q N 0.847 120.666 119.800 0.032 0.000 2.416 90 Q HA 0.663 5.003 4.340 0.000 0.000 0.281 90 Q C -1.686 174.299 176.000 -0.025 0.000 1.067 90 Q CA -1.066 54.666 55.803 -0.117 0.000 0.809 90 Q CB 1.483 29.885 28.738 -0.559 0.000 1.418 90 Q HN 0.270 nan 8.270 nan 0.000 0.411 91 L N 2.292 123.533 121.223 0.030 0.000 2.329 91 L HA 0.626 4.966 4.340 0.000 0.000 0.279 91 L C -0.661 176.163 176.870 -0.078 0.000 1.014 91 L CA -0.972 53.928 54.840 0.101 0.000 0.814 91 L CB 1.709 44.037 42.059 0.448 0.000 1.257 91 L HN 0.609 nan 8.230 nan 0.000 0.424 92 I N 2.766 123.267 120.570 -0.116 0.000 2.418 92 I HA 0.255 4.425 4.170 0.000 0.000 0.287 92 I C -1.177 174.813 176.117 -0.212 0.000 1.008 92 I CA -0.693 60.493 61.300 -0.188 0.000 1.104 92 I CB 1.846 39.733 38.000 -0.190 0.000 1.264 92 I HN 0.444 nan 8.210 nan 0.000 0.438 93 Y N 7.487 127.486 120.300 -0.503 0.000 2.330 93 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 93 Y C -0.242 175.458 175.900 -0.333 0.000 1.036 93 Y CA -0.916 56.826 58.100 -0.596 0.000 1.125 93 Y CB 1.003 38.681 38.460 -1.304 0.000 1.194 93 Y HN 0.315 nan 8.280 nan 0.000 0.469 94 I N 8.678 128.710 120.570 -0.896 0.000 2.278 94 I HA 0.011 4.181 4.170 0.000 0.000 0.296 94 I C 1.258 176.933 176.117 -0.738 0.000 1.121 94 I CA -0.071 60.873 61.300 -0.594 0.000 1.267 94 I CB 0.182 37.945 38.000 -0.395 0.000 1.447 94 I HN 0.747 nan 8.210 nan 0.000 0.509 95 V N 5.297 124.972 119.914 -0.397 0.000 2.809 95 V HA -0.004 4.116 4.120 0.000 0.000 0.256 95 V C 0.698 176.753 176.094 -0.064 0.000 1.080 95 V CA 1.387 63.620 62.300 -0.111 0.000 1.102 95 V CB -0.107 31.821 31.823 0.176 0.000 0.705 95 V HN 0.878 nan 8.190 nan 0.000 0.475 96 Q N -1.311 118.429 119.800 -0.099 0.000 2.545 96 Q HA 0.512 4.852 4.340 0.000 0.000 0.273 96 Q C -0.438 175.521 176.000 -0.068 0.000 0.975 96 Q CA 0.081 55.849 55.803 -0.060 0.000 0.876 96 Q CB 1.630 30.359 28.738 -0.015 0.000 1.472 96 Q HN 0.959 nan 8.270 nan 0.000 0.389 97 G N 2.173 110.940 108.800 -0.055 0.000 2.549 97 G HA2 -0.087 3.873 3.960 0.000 0.000 0.404 97 G HA3 -0.087 3.873 3.960 0.000 0.000 0.404 97 G C -1.492 173.379 174.900 -0.048 0.000 1.292 97 G CA -0.581 44.491 45.100 -0.047 0.000 0.935 97 G HN 0.580 nan 8.290 nan 0.000 0.512 98 R N -0.626 119.852 120.500 -0.036 0.000 2.584 98 R HA 0.654 4.994 4.340 0.000 0.000 0.276 98 R C 0.249 176.543 176.300 -0.010 0.000 1.046 98 R CA -0.076 56.013 56.100 -0.018 0.000 0.906 98 R CB 1.883 32.183 30.300 -0.000 0.000 1.215 98 R HN 1.589 nan 8.270 nan 0.000 0.449 99 G N 0.654 109.461 108.800 0.012 0.000 2.731 99 G HA2 0.567 4.527 3.960 0.000 0.000 0.309 99 G HA3 0.567 4.527 3.960 0.000 0.000 0.309 99 G C -1.742 173.215 174.900 0.095 0.000 1.273 99 G CA -0.308 44.817 45.100 0.041 0.000 0.798 99 G HN 0.306 nan 8.290 nan 0.000 0.509 100 V N 0.200 120.187 119.914 0.122 0.000 2.760 100 V HA 0.680 4.800 4.120 0.000 0.000 0.309 100 V C -1.048 174.969 176.094 -0.128 0.000 1.077 100 V CA -0.588 61.765 62.300 0.088 0.000 0.910 100 V CB 1.755 33.744 31.823 0.277 0.000 1.008 100 V HN 0.756 nan 8.190 nan 0.000 0.424 101 L N 3.820 124.881 121.223 -0.271 0.000 2.385 101 L HA 0.942 5.282 4.340 0.000 0.000 0.273 101 L C 0.217 176.637 176.870 -0.749 0.000 0.990 101 L CA -0.089 54.467 54.840 -0.474 0.000 0.821 101 L CB 1.865 43.788 42.059 -0.227 0.000 1.279 101 L HN 0.753 nan 8.230 nan 0.000 0.412 102 G N 3.905 111.857 108.800 -1.412 0.000 2.468 102 G HA2 0.670 4.630 3.960 0.000 0.000 0.315 102 G HA3 0.670 4.630 3.960 0.000 0.000 0.315 102 G C -0.837 173.645 174.900 -0.697 0.000 1.203 102 G CA -0.173 44.226 45.100 -1.167 0.000 0.962 102 G HN 0.837 nan 8.290 nan 0.000 0.476 103 A N 1.948 124.510 122.820 -0.430 0.000 2.312 103 A HA 0.770 5.090 4.320 0.000 0.000 0.328 103 A C 0.037 177.283 177.584 -0.563 0.000 1.158 103 A CA -0.637 51.150 52.037 -0.417 0.000 0.821 103 A CB 1.668 20.378 19.000 -0.483 0.000 1.170 103 A HN 1.813 nan 8.150 nan 0.000 0.490 104 V N 0.890 120.511 119.914 -0.489 0.000 2.417 104 V HA 0.762 4.882 4.120 0.000 0.000 0.291 104 V C -1.206 174.565 176.094 -0.538 0.000 1.024 104 V CA -0.668 61.384 62.300 -0.414 0.000 0.861 104 V CB 0.587 32.344 31.823 -0.110 0.000 0.985 104 V HN 0.607 nan 8.190 nan 0.000 0.436 105 F N 4.330 124.283 119.950 0.006 0.000 2.334 105 F HA 0.431 4.958 4.527 -0.000 0.000 0.367 105 F C 1.174 176.966 175.800 -0.013 0.000 1.115 105 F CA -0.322 57.672 58.000 -0.010 0.000 1.116 105 F CB 1.587 40.584 39.000 -0.006 0.000 1.230 105 F HN 0.706 nan 8.300 nan 0.000 0.484 106 S N 3.127 118.896 115.700 0.116 0.000 2.673 106 S HA 0.285 4.755 4.470 0.000 0.000 0.308 106 S C 1.197 175.826 174.600 0.048 0.000 1.246 106 S CA 0.955 59.182 58.200 0.044 0.000 1.077 106 S CB -0.156 63.042 63.200 -0.004 0.000 0.814 106 S HN 1.166 nan 8.310 nan 0.000 0.503 107 G N 3.447 112.271 108.800 0.040 0.000 2.199 107 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 107 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 107 G C 0.443 175.373 174.900 0.050 0.000 0.982 107 G CA 0.030 45.148 45.100 0.031 0.000 0.632 107 G HN 0.921 nan 8.290 nan 0.000 0.529 108 c N 3.578 122.231 118.600 0.087 0.000 2.601 108 c HA 0.570 5.140 4.570 0.000 0.000 0.409 108 c C -0.641 173.502 174.090 0.088 0.000 1.293 108 c CA -0.876 55.514 56.329 0.101 0.000 2.101 108 c CB 0.828 43.436 42.510 0.163 0.000 2.639 108 c HN 0.512 nan 8.230 nan 0.000 0.592 109 P HA 0.236 nan 4.420 nan 0.000 0.274 109 P C -0.940 176.410 177.300 0.083 0.000 1.237 109 P CA -0.131 63.012 63.100 0.072 0.000 0.793 109 P CB 0.604 32.341 31.700 0.062 0.000 0.977 110 E N 0.266 120.514 120.200 0.080 0.000 2.257 110 E HA 0.189 4.539 4.350 0.000 0.000 0.278 110 E C 0.873 177.529 176.600 0.093 0.000 1.049 110 E CA 0.264 56.716 56.400 0.086 0.000 0.876 110 E CB 0.032 29.784 29.700 0.086 0.000 1.035 110 E HN 0.418 nan 8.360 nan 0.000 0.419 111 T N -0.516 114.117 114.554 0.131 0.000 3.040 111 T HA 0.224 4.574 4.350 0.000 0.000 0.266 111 T C 0.074 174.980 174.700 0.342 0.000 1.005 111 T CA -0.302 61.913 62.100 0.192 0.000 0.906 111 T CB 0.086 69.076 68.868 0.203 0.000 1.082 111 T HN 0.111 nan 8.240 nan 0.000 0.531 112 F N 4.060 123.953 119.950 -0.095 0.000 2.350 112 F HA 0.530 5.057 4.527 0.000 0.000 0.365 112 F C 0.413 176.066 175.800 -0.245 0.000 1.122 112 F CA -2.140 55.747 58.000 -0.187 0.000 1.139 112 F CB 0.639 39.452 39.000 -0.312 0.000 1.220 112 F HN 0.310 nan 8.300 nan 0.000 0.499 113 E N 2.265 122.457 120.200 -0.014 0.000 2.331 113 E HA 0.341 4.691 4.350 0.000 0.000 0.275 113 E C -1.152 175.437 176.600 -0.019 0.000 0.895 113 E CA -0.925 55.467 56.400 -0.014 0.000 0.753 113 E CB 1.932 31.640 29.700 0.014 0.000 1.216 113 E HN 0.434 nan 8.360 nan 0.000 0.434 114 E N 1.292 121.495 120.200 0.005 0.000 2.414 114 E HA 0.105 4.455 4.350 0.000 0.000 0.263 114 E C -0.512 176.086 176.600 -0.004 0.000 1.000 114 E CA 0.165 56.567 56.400 0.004 0.000 0.914 114 E CB 0.852 30.565 29.700 0.021 0.000 0.948 114 E HN 0.399 nan 8.360 nan 0.000 0.444 115 S N 2.550 118.242 115.700 -0.012 0.000 2.562 115 S HA -0.074 4.396 4.470 0.000 0.000 0.281 115 S C 1.003 175.601 174.600 -0.004 0.000 1.333 115 S CA -0.285 57.908 58.200 -0.012 0.000 1.052 115 S CB 1.230 64.419 63.200 -0.018 0.000 0.884 115 S HN 0.624 nan 8.310 nan 0.000 0.506 116 Q N 1.324 121.123 119.800 -0.002 0.000 2.472 116 Q HA 0.018 4.358 4.340 0.000 0.000 0.208 116 Q C 0.191 176.191 176.000 -0.001 0.000 0.958 116 Q CA 0.900 56.703 55.803 0.001 0.000 0.932 116 Q CB 0.220 28.960 28.738 0.002 0.000 1.007 116 Q HN 0.679 nan 8.270 nan 0.000 0.508 186 Q N 2.127 121.936 119.800 0.014 0.000 2.655 186 Q HA 0.478 4.818 4.340 0.000 0.000 0.228 186 Q C -1.186 174.826 176.000 0.019 0.000 1.186 186 Q CA -0.089 55.724 55.803 0.017 0.000 1.004 186 Q CB 1.045 29.791 28.738 0.013 0.000 1.242 186 Q HN 0.136 nan 8.270 nan 0.000 0.558 187 L N 0.197 121.435 121.223 0.025 0.000 2.271 187 L HA 0.497 4.837 4.340 0.000 0.000 0.265 187 L C -0.174 176.725 176.870 0.048 0.000 1.013 187 L CA -0.888 53.971 54.840 0.031 0.000 0.820 187 L CB 1.506 43.581 42.059 0.026 0.000 1.352 187 L HN 0.304 nan 8.230 nan 0.000 0.443 188 D N 0.939 121.377 120.400 0.065 0.000 2.308 188 D HA 0.444 5.084 4.640 0.000 0.000 0.251 188 D C -0.475 175.892 176.300 0.111 0.000 1.127 188 D CA -0.035 54.031 54.000 0.111 0.000 0.876 188 D CB 0.558 41.447 40.800 0.149 0.000 1.176 188 D HN 0.480 nan 8.370 nan 0.000 0.446 189 R N 1.868 122.448 120.500 0.134 0.000 2.668 189 R HA 0.692 5.033 4.340 0.000 0.000 0.272 189 R C -1.402 175.001 176.300 0.172 0.000 1.019 189 R CA -0.881 55.270 56.100 0.085 0.000 0.894 189 R CB 1.461 31.796 30.300 0.058 0.000 1.228 189 R HN 0.642 nan 8.270 nan 0.000 0.460 190 H N -0.842 118.328 119.070 0.167 0.000 2.967 190 H HA 0.265 4.821 4.556 0.000 0.000 0.318 190 H C -1.245 174.153 175.328 0.117 0.000 1.375 190 H CA -1.135 54.996 56.048 0.140 0.000 1.132 190 H CB 0.906 30.763 29.762 0.157 0.000 1.848 190 H HN 0.619 nan 8.280 nan 0.000 0.524 191 Q N 0.907 120.841 119.800 0.223 0.000 2.492 191 Q HA 0.078 4.418 4.340 0.000 0.000 0.238 191 Q C -0.059 175.882 176.000 -0.099 0.000 1.045 191 Q CA -0.514 55.330 55.803 0.069 0.000 0.934 191 Q CB 0.831 29.608 28.738 0.065 0.000 1.276 191 Q HN 0.686 nan 8.270 nan 0.000 0.521 192 K N 0.341 120.486 120.400 -0.424 0.000 2.469 192 K HA 0.022 4.342 4.320 0.000 0.000 0.274 192 K C -0.711 175.561 176.600 -0.546 0.000 0.983 192 K CA 0.376 56.002 56.287 -1.101 0.000 0.974 192 K CB 0.622 32.671 32.500 -0.751 0.000 0.913 192 K HN 0.338 nan 8.250 nan 0.000 0.493 193 T N 2.725 116.942 114.554 -0.562 0.000 2.829 193 T HA 0.365 4.715 4.350 0.000 0.000 0.280 193 T C -1.037 173.680 174.700 0.029 0.000 0.999 193 T CA -0.794 61.250 62.100 -0.093 0.000 0.983 193 T CB 0.837 69.875 68.868 0.284 0.000 0.968 193 T HN 0.587 nan 8.240 nan 0.000 0.446 194 R N 2.347 122.827 120.500 -0.034 0.000 2.437 194 R HA 0.512 4.852 4.340 0.000 0.000 0.310 194 R C -0.591 175.732 176.300 0.039 0.000 0.955 194 R CA -1.034 55.075 56.100 0.015 0.000 0.851 194 R CB 1.389 31.667 30.300 -0.036 0.000 1.161 194 R HN 0.299 nan 8.270 nan 0.000 0.446 195 R N 2.972 123.522 120.500 0.084 0.000 2.442 195 R HA 0.223 4.563 4.340 0.000 0.000 0.291 195 R C -0.190 176.129 176.300 0.031 0.000 1.069 195 R CA 0.082 56.230 56.100 0.081 0.000 1.022 195 R CB 0.193 30.550 30.300 0.096 0.000 0.976 195 R HN 0.567 nan 8.270 nan 0.000 0.443 196 I N 0.746 121.324 120.570 0.013 0.000 2.603 196 I HA 0.728 4.898 4.170 0.000 0.000 0.300 196 I C -0.471 175.628 176.117 -0.030 0.000 1.017 196 I CA -1.205 60.080 61.300 -0.024 0.000 1.098 196 I CB 2.319 40.287 38.000 -0.053 0.000 1.279 196 I HN 0.632 nan 8.210 nan 0.000 0.437 197 R N 2.143 122.606 120.500 -0.060 0.000 2.734 197 R HA 0.391 4.731 4.340 0.000 0.000 0.271 197 R C -1.120 175.105 176.300 -0.124 0.000 1.021 197 R CA -0.918 55.141 56.100 -0.068 0.000 0.893 197 R CB 1.172 31.452 30.300 -0.034 0.000 1.244 197 R HN 0.767 nan 8.270 nan 0.000 0.464 198 E N 0.230 120.356 120.200 -0.123 0.000 2.765 198 E HA 0.054 4.404 4.350 0.000 0.000 0.256 198 E C 0.575 177.079 176.600 -0.159 0.000 0.935 198 E CA 2.066 58.366 56.400 -0.166 0.000 0.954 198 E CB 0.013 29.658 29.700 -0.092 0.000 0.908 198 E HN 0.818 nan 8.360 nan 0.000 0.500 199 G N 4.085 112.713 108.800 -0.288 0.000 2.308 199 G HA2 -0.234 3.726 3.960 0.000 0.000 0.221 199 G HA3 -0.234 3.726 3.960 0.000 0.000 0.221 199 G C -0.183 174.679 174.900 -0.064 0.000 1.032 199 G CA 0.045 45.090 45.100 -0.091 0.000 0.623 199 G HN 0.658 nan 8.290 nan 0.000 0.506 200 D N 0.871 121.177 120.400 -0.157 0.000 2.423 200 D HA 0.468 5.109 4.640 0.000 0.000 0.238 200 D C 0.674 176.934 176.300 -0.066 0.000 1.142 200 D CA 0.322 54.279 54.000 -0.072 0.000 0.884 200 D CB 1.674 42.422 40.800 -0.087 0.000 1.199 200 D HN 0.390 nan 8.370 nan 0.000 0.438 201 V N 1.331 121.281 119.914 0.060 0.000 2.667 201 V HA 0.540 4.661 4.120 0.000 0.000 0.308 201 V C 0.109 176.216 176.094 0.022 0.000 1.048 201 V CA -0.850 61.502 62.300 0.086 0.000 0.928 201 V CB 2.093 34.056 31.823 0.233 0.000 1.004 201 V HN 0.236 nan 8.190 nan 0.000 0.444 202 V N 2.381 122.283 119.914 -0.021 0.000 2.577 202 V HA 0.748 4.868 4.120 0.000 0.000 0.303 202 V C 0.169 176.232 176.094 -0.051 0.000 1.042 202 V CA -0.645 61.619 62.300 -0.059 0.000 0.872 202 V CB 1.744 33.487 31.823 -0.134 0.000 0.998 202 V HN 1.050 nan 8.190 nan 0.000 0.423 203 A N 6.483 129.294 122.820 -0.014 0.000 2.289 203 A HA 0.830 5.150 4.320 0.000 0.000 0.298 203 A C -0.559 177.007 177.584 -0.030 0.000 1.208 203 A CA -0.329 51.716 52.037 0.012 0.000 0.845 203 A CB 0.225 19.260 19.000 0.060 0.000 1.125 203 A HN 0.619 nan 8.150 nan 0.000 0.517 204 I N 4.300 124.832 120.570 -0.064 0.000 2.411 204 I HA 0.311 4.481 4.170 0.000 0.000 0.284 204 I C -2.555 173.576 176.117 0.024 0.000 1.012 204 I CA -2.493 58.757 61.300 -0.082 0.000 1.119 204 I CB 1.300 39.126 38.000 -0.290 0.000 1.261 204 I HN 0.332 nan 8.210 nan 0.000 0.448 205 P HA 0.127 nan 4.420 nan 0.000 0.269 205 P C -0.095 177.262 177.300 0.095 0.000 1.215 205 P CA -0.240 62.922 63.100 0.103 0.000 0.780 205 P CB 0.677 32.509 31.700 0.219 0.000 0.898 206 A N 2.360 125.223 122.820 0.073 0.000 2.565 206 A HA 0.384 4.704 4.320 0.000 0.000 0.237 206 A C 1.567 179.205 177.584 0.090 0.000 1.053 206 A CA 0.823 52.929 52.037 0.115 0.000 0.755 206 A CB -1.502 17.564 19.000 0.109 0.000 0.980 206 A HN 0.895 nan 8.150 nan 0.000 0.506 207 G N 0.578 109.448 108.800 0.116 0.000 2.184 207 G HA2 -0.163 3.797 3.960 0.000 0.000 0.264 207 G HA3 -0.163 3.797 3.960 0.000 0.000 0.264 207 G C 0.205 175.015 174.900 -0.150 0.000 0.975 207 G CA 0.302 45.361 45.100 -0.067 0.000 0.642 207 G HN 1.439 nan 8.290 nan 0.000 0.536 208 V N 1.003 120.938 119.914 0.034 0.000 2.427 208 V HA 0.767 4.887 4.120 0.000 0.000 0.286 208 V C 0.709 176.875 176.094 0.120 0.000 1.034 208 V CA -0.145 62.163 62.300 0.014 0.000 0.893 208 V CB 1.574 33.428 31.823 0.052 0.000 0.982 208 V HN 1.016 nan 8.190 nan 0.000 0.452 209 A N 5.445 128.302 122.820 0.062 0.000 2.306 209 A HA 0.884 5.205 4.320 0.000 0.000 0.314 209 A C -0.926 176.742 177.584 0.140 0.000 1.164 209 A CA -0.322 51.814 52.037 0.166 0.000 0.822 209 A CB 0.684 19.764 19.000 0.133 0.000 1.130 209 A HN 1.133 nan 8.150 nan 0.000 0.496 210 Y N -0.463 119.805 120.300 -0.052 0.000 2.655 210 Y HA 0.818 5.368 4.550 0.000 0.000 0.336 210 Y C -1.211 174.650 175.900 -0.065 0.000 1.154 210 Y CA -2.082 55.926 58.100 -0.153 0.000 1.055 210 Y CB 0.963 39.288 38.460 -0.226 0.000 1.295 210 Y HN 0.855 nan 8.280 nan 0.000 0.465 211 W N 0.935 122.083 121.300 -0.254 0.000 3.033 211 W HA 0.829 5.489 4.660 -0.000 0.000 0.336 211 W C -1.841 174.642 176.519 -0.061 0.000 1.173 211 W CA -1.219 55.940 57.345 -0.309 0.000 1.185 211 W CB 1.450 30.785 29.460 -0.208 0.000 1.425 211 W HN 0.880 nan 8.180 nan 0.000 0.536 212 S N 0.980 116.826 115.700 0.243 0.000 2.632 212 S HA 0.729 5.199 4.470 0.000 0.000 0.289 212 S C -1.969 172.919 174.600 0.480 0.000 1.115 212 S CA -0.709 57.644 58.200 0.255 0.000 0.889 212 S CB 2.826 66.144 63.200 0.197 0.000 1.116 212 S HN 0.538 nan 8.310 nan 0.000 0.486 213 Y N 1.555 122.002 120.300 0.246 0.000 2.386 213 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 213 Y C -0.993 174.999 175.900 0.153 0.000 1.002 213 Y CA -1.085 57.154 58.100 0.232 0.000 1.068 213 Y CB 1.428 40.071 38.460 0.306 0.000 1.203 213 Y HN 0.810 nan 8.280 nan 0.000 0.443 214 N N 4.558 122.975 118.700 -0.472 0.000 2.401 214 N HA 0.085 4.825 4.740 0.000 0.000 0.255 214 N C -0.264 174.840 175.510 -0.676 0.000 1.110 214 N CA 0.110 52.904 53.050 -0.427 0.000 0.949 214 N CB 0.592 38.932 38.487 -0.245 0.000 1.110 214 N HN 0.771 nan 8.380 nan 0.000 0.490 215 D N 1.384 121.604 120.400 -0.300 0.000 2.440 215 D HA 0.177 4.817 4.640 0.000 0.000 0.216 215 D C 0.754 177.055 176.300 0.001 0.000 1.150 215 D CA -0.449 53.504 54.000 -0.078 0.000 0.832 215 D CB -0.180 40.804 40.800 0.307 0.000 0.992 215 D HN 0.425 nan 8.370 nan 0.000 0.502 216 G N 0.205 108.982 108.800 -0.039 0.000 2.642 216 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 216 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 216 G C -0.029 174.857 174.900 -0.022 0.000 1.345 216 G CA -0.477 44.617 45.100 -0.011 0.000 1.043 216 G HN -0.061 nan 8.290 nan 0.000 0.528 217 D N -0.881 119.512 120.400 -0.011 0.000 2.259 217 D HA 0.065 4.705 4.640 0.000 0.000 0.216 217 D C 1.359 177.650 176.300 -0.016 0.000 0.961 217 D CA 0.583 54.578 54.000 -0.010 0.000 0.878 217 D CB -0.101 40.699 40.800 -0.000 0.000 1.009 217 D HN 0.613 nan 8.370 nan 0.000 0.490 218 Q N 1.091 120.881 119.800 -0.016 0.000 2.396 218 Q HA 0.262 4.602 4.340 0.000 0.000 0.221 218 Q C -0.372 175.612 176.000 -0.026 0.000 1.025 218 Q CA -0.498 55.295 55.803 -0.017 0.000 0.946 218 Q CB 0.587 29.318 28.738 -0.012 0.000 1.224 218 Q HN 0.074 nan 8.270 nan 0.000 0.539 219 E N 0.335 120.522 120.200 -0.023 0.000 2.392 219 E HA 0.136 4.486 4.350 0.000 0.000 0.264 219 E C -0.951 175.628 176.600 -0.034 0.000 1.024 219 E CA -0.387 55.995 56.400 -0.030 0.000 0.903 219 E CB 0.550 30.236 29.700 -0.022 0.000 0.963 219 E HN 0.339 nan 8.360 nan 0.000 0.432 220 L N 3.804 125.001 121.223 -0.044 0.000 2.260 220 L HA 0.222 4.562 4.340 0.000 0.000 0.289 220 L C -1.218 175.625 176.870 -0.045 0.000 1.057 220 L CA -0.347 54.464 54.840 -0.048 0.000 0.811 220 L CB 0.929 42.957 42.059 -0.052 0.000 1.184 220 L HN 0.255 nan 8.230 nan 0.000 0.429 221 V N 5.251 125.136 119.914 -0.049 0.000 2.448 221 V HA 0.858 4.978 4.120 0.000 0.000 0.295 221 V C 0.136 176.183 176.094 -0.077 0.000 1.025 221 V CA -0.350 61.925 62.300 -0.041 0.000 0.859 221 V CB 1.183 33.003 31.823 -0.004 0.000 0.988 221 V HN 0.935 nan 8.190 nan 0.000 0.431 222 A N 4.348 127.123 122.820 -0.075 0.000 2.374 222 A HA 0.920 5.240 4.320 0.000 0.000 0.317 222 A C -0.955 176.565 177.584 -0.106 0.000 1.094 222 A CA -0.626 51.343 52.037 -0.113 0.000 0.765 222 A CB 1.924 20.878 19.000 -0.078 0.000 1.268 222 A HN 0.624 nan 8.150 nan 0.000 0.438 223 V N 1.944 121.754 119.914 -0.174 0.000 2.459 223 V HA 0.352 4.472 4.120 0.000 0.000 0.295 223 V C -0.548 175.442 176.094 -0.173 0.000 1.029 223 V CA -0.627 61.556 62.300 -0.195 0.000 0.874 223 V CB 1.665 33.214 31.823 -0.458 0.000 0.985 223 V HN 0.951 nan 8.190 nan 0.000 0.438 224 N N 5.056 123.700 118.700 -0.093 0.000 2.443 224 N HA 0.570 5.310 4.740 0.000 0.000 0.269 224 N C -1.479 173.879 175.510 -0.254 0.000 0.985 224 N CA -0.635 52.303 53.050 -0.185 0.000 0.921 224 N CB 1.544 40.006 38.487 -0.041 0.000 1.195 224 N HN 0.327 nan 8.380 nan 0.000 0.492 225 L N 3.236 124.186 121.223 -0.456 0.000 2.305 225 L HA 0.523 4.863 4.340 0.000 0.000 0.284 225 L C -0.987 175.494 176.870 -0.647 0.000 1.013 225 L CA -0.451 54.049 54.840 -0.567 0.000 0.819 225 L CB 0.353 41.849 42.059 -0.939 0.000 1.227 225 L HN 0.526 nan 8.230 nan 0.000 0.417 226 F N 2.051 121.868 119.950 -0.222 0.000 2.427 226 F HA 0.295 4.822 4.527 0.000 0.000 0.346 226 F C 0.927 176.772 175.800 0.075 0.000 1.120 226 F CA -0.510 57.464 58.000 -0.044 0.000 1.033 226 F CB 0.965 39.921 39.000 -0.073 0.000 1.126 226 F HN 0.406 nan 8.300 nan 0.000 0.462 227 H N 4.023 123.244 119.070 0.252 0.000 2.914 227 H HA 0.217 4.773 4.556 0.000 0.000 0.264 227 H C 0.638 176.069 175.328 0.170 0.000 1.433 227 H CA -0.367 55.850 56.048 0.282 0.000 1.342 227 H CB 0.801 30.773 29.762 0.350 0.000 1.582 227 H HN 0.613 nan 8.280 nan 0.000 0.525 228 V N 3.444 123.443 119.914 0.142 0.000 2.515 228 V HA -0.207 3.913 4.120 0.000 0.000 0.250 228 V C 2.082 178.109 176.094 -0.111 0.000 1.058 228 V CA 2.165 64.452 62.300 -0.022 0.000 1.064 228 V CB -0.016 31.771 31.823 -0.059 0.000 0.675 228 V HN 0.764 nan 8.190 nan 0.000 0.461 229 S N -1.363 114.232 115.700 -0.175 0.000 2.614 229 S HA 0.144 4.614 4.470 0.000 0.000 0.230 229 S C 0.810 175.127 174.600 -0.472 0.000 0.952 229 S CA 0.017 58.096 58.200 -0.202 0.000 0.949 229 S CB -0.045 63.142 63.200 -0.021 0.000 0.786 229 S HN 0.341 nan 8.310 nan 0.000 0.478 230 S N 1.338 116.576 115.700 -0.770 0.000 2.558 230 S HA 0.048 4.518 4.470 0.000 0.000 0.291 230 S C 0.792 175.218 174.600 -0.290 0.000 1.306 230 S CA -0.163 57.694 58.200 -0.572 0.000 1.056 230 S CB 0.141 63.172 63.200 -0.282 0.000 0.836 230 S HN 0.451 nan 8.310 nan 0.000 0.504 231 D N 2.129 122.346 120.400 -0.305 0.000 2.221 231 D HA -0.099 4.541 4.640 0.000 0.000 0.204 231 D C 1.434 177.592 176.300 -0.236 0.000 0.982 231 D CA 1.205 55.044 54.000 -0.267 0.000 0.857 231 D CB -0.154 40.470 40.800 -0.292 0.000 0.934 231 D HN 0.633 nan 8.370 nan 0.000 0.475 232 H N -0.500 118.509 119.070 -0.101 0.000 2.545 232 H HA -0.005 4.551 4.556 0.000 0.000 0.282 232 H C 0.670 175.978 175.328 -0.034 0.000 1.020 232 H CA 0.500 56.504 56.048 -0.074 0.000 1.243 232 H CB -0.292 29.399 29.762 -0.118 0.000 1.377 232 H HN 0.057 nan 8.280 nan 0.000 0.581 233 N N 1.410 120.134 118.700 0.039 0.000 2.462 233 N HA 0.006 4.747 4.740 0.000 0.000 0.242 233 N C 0.247 175.759 175.510 0.004 0.000 1.010 233 N CA -0.014 53.051 53.050 0.025 0.000 0.939 233 N CB 0.701 39.182 38.487 -0.010 0.000 1.127 233 N HN 0.106 nan 8.380 nan 0.000 0.509 234 Q N 2.673 122.487 119.800 0.024 0.000 2.247 234 Q HA 0.235 4.575 4.340 0.000 0.000 0.204 234 Q C 0.640 176.652 176.000 0.020 0.000 0.872 234 Q CA -0.029 55.784 55.803 0.016 0.000 0.951 234 Q CB 0.690 29.442 28.738 0.023 0.000 1.099 234 Q HN 0.623 nan 8.270 nan 0.000 0.501 235 L N 0.249 121.488 121.223 0.026 0.000 2.338 235 L HA 0.090 4.430 4.340 0.000 0.000 0.202 235 L C 0.491 177.365 176.870 0.007 0.000 1.208 235 L CA 0.453 55.311 54.840 0.030 0.000 2.369 235 L CB -0.007 42.086 42.059 0.057 0.000 2.113 235 L HN 0.231 nan 8.230 nan 0.000 1.047 236 D N -3.392 117.001 120.400 -0.012 0.000 2.867 236 D HA 0.105 4.745 4.640 0.000 0.000 0.308 236 D C -0.304 175.963 176.300 -0.054 0.000 1.202 236 D CA -0.588 53.399 54.000 -0.021 0.000 1.035 236 D CB 0.274 41.069 40.800 -0.008 0.000 1.427 236 D HN -0.048 nan 8.370 nan 0.000 0.570 237 Q N -0.553 119.222 119.800 -0.042 0.000 2.329 237 Q HA 0.244 4.584 4.340 0.000 0.000 0.208 237 Q C -0.659 175.254 176.000 -0.145 0.000 0.934 237 Q CA 0.154 55.924 55.803 -0.055 0.000 0.951 237 Q CB -1.177 27.568 28.738 0.011 0.000 1.017 237 Q HN 0.355 nan 8.270 nan 0.000 0.490 238 N N 2.034 120.589 118.700 -0.242 0.000 2.400 238 N HA 0.256 4.996 4.740 0.000 0.000 0.288 238 N C -2.626 172.465 175.510 -0.698 0.000 1.024 238 N CA -1.512 51.210 53.050 -0.545 0.000 0.894 238 N CB 1.637 39.941 38.487 -0.305 0.000 1.173 238 N HN -0.040 nan 8.380 nan 0.000 0.487 239 P HA 0.199 nan 4.420 nan 0.000 0.275 239 P C -1.007 175.703 177.300 -0.983 0.000 1.228 239 P CA -0.106 62.321 63.100 -1.122 0.000 0.786 239 P CB 1.183 31.796 31.700 -1.812 0.000 0.927 240 R N 1.123 121.279 120.500 -0.573 0.000 2.795 240 R HA 0.619 4.959 4.340 0.000 0.000 0.275 240 R C -0.480 175.719 176.300 -0.169 0.000 0.981 240 R CA -0.953 54.938 56.100 -0.347 0.000 0.917 240 R CB 2.080 32.148 30.300 -0.386 0.000 1.202 240 R HN 0.293 nan 8.270 nan 0.000 0.469 241 K N 1.630 121.967 120.400 -0.106 0.000 2.345 241 K HA 0.442 4.762 4.320 0.000 0.000 0.255 241 K C -1.662 174.726 176.600 -0.354 0.000 0.934 241 K CA -0.321 55.907 56.287 -0.098 0.000 0.801 241 K CB 0.946 33.474 32.500 0.047 0.000 1.137 241 K HN 0.314 nan 8.250 nan 0.000 0.424 242 F N 3.915 123.555 119.950 -0.517 0.000 2.402 242 F HA 0.366 4.894 4.527 0.000 0.000 0.355 242 F C -0.565 174.866 175.800 -0.615 0.000 1.123 242 F CA -0.536 57.119 58.000 -0.575 0.000 1.021 242 F CB 0.868 39.234 39.000 -1.057 0.000 1.160 242 F HN 0.410 nan 8.300 nan 0.000 0.451 243 Y N 3.278 123.500 120.300 -0.129 0.000 2.334 243 Y HA 0.357 4.907 4.550 0.000 0.000 0.328 243 Y C 0.830 176.706 175.900 -0.039 0.000 1.130 243 Y CA -0.325 57.723 58.100 -0.087 0.000 1.163 243 Y CB 1.330 39.753 38.460 -0.062 0.000 1.207 243 Y HN 0.514 nan 8.280 nan 0.000 0.471 244 L N 2.692 124.002 121.223 0.144 0.000 2.640 244 L HA 0.463 4.803 4.340 0.000 0.000 0.230 244 L C 0.289 177.334 176.870 0.293 0.000 1.123 244 L CA 0.109 55.044 54.840 0.158 0.000 0.900 244 L CB 0.025 42.166 42.059 0.136 0.000 1.146 244 L HN 0.659 nan 8.230 nan 0.000 0.484 245 A N -1.124 121.835 122.820 0.232 0.000 2.612 245 A HA 0.709 5.029 4.320 0.000 0.000 0.293 245 A C -0.025 177.616 177.584 0.096 0.000 1.075 245 A CA -0.015 52.120 52.037 0.164 0.000 0.680 245 A CB 0.827 19.888 19.000 0.101 0.000 1.279 245 A HN 0.195 nan 8.150 nan 0.000 0.411 246 G N 0.461 109.281 108.800 0.033 0.000 2.741 246 G HA2 0.065 4.025 3.960 0.000 0.000 0.222 246 G HA3 0.065 4.025 3.960 0.000 0.000 0.222 246 G C -0.440 174.428 174.900 -0.053 0.000 1.364 246 G CA 0.092 45.173 45.100 -0.031 0.000 0.866 246 G HN 1.783 nan 8.290 nan 0.000 0.555 247 N N 1.489 120.130 118.700 -0.098 0.000 2.790 247 N HA 0.436 5.176 4.740 0.000 0.000 0.256 247 N C -2.374 173.035 175.510 -0.168 0.000 1.409 247 N CA -1.277 51.712 53.050 -0.102 0.000 0.799 247 N CB 1.583 40.029 38.487 -0.069 0.000 1.170 247 N HN 0.516 nan 8.380 nan 0.000 0.507 248 P HA 0.152 nan 4.420 nan 0.000 0.274 248 P C -0.482 176.670 177.300 -0.245 0.000 1.231 248 P CA -0.173 62.692 63.100 -0.393 0.000 0.790 248 P CB 1.520 32.726 31.700 -0.823 0.000 0.951 249 E N 1.556 121.627 120.200 -0.216 0.000 2.229 249 E HA 0.064 4.414 4.350 0.000 0.000 0.283 249 E C 0.083 176.593 176.600 -0.150 0.000 1.030 249 E CA -0.628 55.681 56.400 -0.151 0.000 0.836 249 E CB 0.216 29.841 29.700 -0.125 0.000 1.068 249 E HN 0.257 nan 8.360 nan 0.000 0.401 250 N N 3.802 122.437 118.700 -0.108 0.000 2.418 250 N HA -0.120 4.620 4.740 0.000 0.000 0.277 250 N C 0.898 176.335 175.510 -0.122 0.000 1.317 250 N CA 0.274 53.275 53.050 -0.081 0.000 0.922 250 N CB 0.613 39.072 38.487 -0.047 0.000 1.194 250 N HN 0.497 nan 8.380 nan 0.000 0.485 251 E N 2.889 122.954 120.200 -0.226 0.000 2.472 251 E HA -0.159 4.191 4.350 0.000 0.000 0.200 251 E C 0.026 176.354 176.600 -0.452 0.000 1.046 251 E CA 1.060 57.216 56.400 -0.405 0.000 0.871 251 E CB -0.267 29.104 29.700 -0.547 0.000 0.806 251 E HN 0.572 nan 8.360 nan 0.000 0.533 252 F N 1.682 121.628 119.950 -0.007 0.000 2.706 252 F HA 0.158 4.685 4.527 0.000 0.000 0.313 252 F C 0.478 176.361 175.800 0.137 0.000 1.096 252 F CA -0.794 57.233 58.000 0.046 0.000 1.219 252 F CB 0.162 39.086 39.000 -0.128 0.000 1.051 252 F HN -0.038 nan 8.300 nan 0.000 0.568 253 N N 1.935 120.751 118.700 0.194 0.000 2.500 253 N HA 0.121 4.861 4.740 0.000 0.000 0.236 253 N C -0.159 175.399 175.510 0.079 0.000 1.022 253 N CA -0.309 52.829 53.050 0.148 0.000 0.935 253 N CB 0.779 39.307 38.487 0.068 0.000 1.147 253 N HN 0.370 nan 8.380 nan 0.000 0.512 288 G N 0.297 109.093 108.800 -0.006 0.000 2.447 288 G HA2 0.400 4.360 3.960 0.000 0.000 0.269 288 G HA3 0.400 4.360 3.960 0.000 0.000 0.269 288 G C 0.619 175.507 174.900 -0.020 0.000 1.455 288 G CA 0.823 45.916 45.100 -0.012 0.000 1.061 288 G HN 1.222 nan 8.290 nan 0.000 0.545 289 N N -1.253 117.433 118.700 -0.023 0.000 2.453 289 N HA 0.040 4.780 4.740 0.000 0.000 0.267 289 N C -0.420 175.082 175.510 -0.015 0.000 1.482 289 N CA -0.544 52.489 53.050 -0.029 0.000 0.841 289 N CB -0.623 37.839 38.487 -0.042 0.000 1.408 289 N HN 0.519 nan 8.380 nan 0.000 0.490 290 N N -0.928 117.781 118.700 0.015 0.000 2.405 290 N HA 0.225 4.965 4.740 0.000 0.000 0.269 290 N C 0.937 176.439 175.510 -0.013 0.000 1.249 290 N CA -0.607 52.475 53.050 0.053 0.000 0.974 290 N CB 0.297 38.857 38.487 0.122 0.000 1.204 290 N HN -0.201 nan 8.380 nan 0.000 0.565 291 V N -0.720 119.163 119.914 -0.052 0.000 2.407 291 V HA -0.186 3.934 4.120 0.000 0.000 0.248 291 V C 1.762 177.567 176.094 -0.482 0.000 1.055 291 V CA 1.536 63.701 62.300 -0.224 0.000 1.049 291 V CB -1.163 30.556 31.823 -0.174 0.000 0.662 291 V HN 0.571 nan 8.190 nan 0.000 0.455 292 F N 1.077 120.902 119.950 -0.208 0.000 2.269 292 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 292 F C 2.668 178.344 175.800 -0.207 0.000 1.082 292 F CA 1.382 59.277 58.000 -0.175 0.000 1.360 292 F CB -0.348 38.671 39.000 0.033 0.000 1.041 292 F HN 0.297 nan 8.300 nan 0.000 0.512 293 S N -0.437 115.275 115.700 0.019 0.000 2.522 293 S HA 0.004 4.474 4.470 0.000 0.000 0.227 293 S C 1.990 176.564 174.600 -0.045 0.000 0.986 293 S CA 0.825 59.034 58.200 0.015 0.000 0.929 293 S CB -0.495 62.712 63.200 0.013 0.000 0.769 293 S HN 0.287 nan 8.310 nan 0.000 0.529 294 G N -0.047 108.642 108.800 -0.184 0.000 2.939 294 G HA2 0.286 4.246 3.960 0.000 0.000 0.210 294 G HA3 0.286 4.246 3.960 0.000 0.000 0.210 294 G C -0.049 174.833 174.900 -0.029 0.000 1.160 294 G CA -0.398 44.620 45.100 -0.136 0.000 0.770 294 G HN 0.418 nan 8.290 nan 0.000 0.543 295 F N 1.091 121.098 119.950 0.095 0.000 2.399 295 F HA 0.298 4.825 4.527 0.001 0.000 0.342 295 F C 0.810 176.653 175.800 0.072 0.000 1.106 295 F CA -2.367 55.686 58.000 0.087 0.000 1.196 295 F CB 0.310 39.384 39.000 0.123 0.000 1.163 295 F HN -0.076 nan 8.300 nan 0.000 0.547 296 N N 1.655 120.511 118.700 0.259 0.000 2.301 296 N HA -0.118 4.622 4.740 0.000 0.000 0.267 296 N C 0.869 176.470 175.510 0.151 0.000 1.304 296 N CA 0.484 53.625 53.050 0.151 0.000 0.851 296 N CB 0.780 39.327 38.487 0.100 0.000 1.070 296 N HN 0.678 nan 8.380 nan 0.000 0.483 297 T N 3.648 118.269 114.554 0.112 0.000 2.788 297 T HA -0.169 4.181 4.350 0.000 0.000 0.268 297 T C 1.555 176.292 174.700 0.062 0.000 1.044 297 T CA 1.302 63.456 62.100 0.090 0.000 1.139 297 T CB 0.033 68.936 68.868 0.057 0.000 0.867 297 T HN 0.539 nan 8.240 nan 0.000 0.454 298 Q N 0.805 120.634 119.800 0.048 0.000 2.016 298 Q HA 0.125 4.465 4.340 0.000 0.000 0.200 298 Q C 2.296 178.312 176.000 0.027 0.000 0.978 298 Q CA 0.990 56.811 55.803 0.030 0.000 0.833 298 Q CB -0.825 27.928 28.738 0.025 0.000 0.895 298 Q HN 0.384 nan 8.270 nan 0.000 0.427 299 L N -0.203 121.039 121.223 0.032 0.000 1.989 299 L HA -0.225 4.115 4.340 0.000 0.000 0.211 299 L C 2.122 178.995 176.870 0.006 0.000 1.071 299 L CA 1.114 55.961 54.840 0.011 0.000 0.749 299 L CB -0.400 41.663 42.059 0.008 0.000 0.890 299 L HN 0.326 nan 8.230 nan 0.000 0.431 300 L N 0.179 121.432 121.223 0.049 0.000 1.990 300 L HA -0.252 4.088 4.340 0.000 0.000 0.213 300 L C 2.637 179.534 176.870 0.045 0.000 1.072 300 L CA 2.314 57.202 54.840 0.081 0.000 0.755 300 L CB -0.904 41.285 42.059 0.217 0.000 0.889 300 L HN 0.274 nan 8.230 nan 0.000 0.432 301 A N -1.566 121.271 122.820 0.030 0.000 1.940 301 A HA -0.286 4.034 4.320 0.000 0.000 0.219 301 A C 2.299 179.884 177.584 0.002 0.000 1.176 301 A CA 1.907 53.948 52.037 0.006 0.000 0.631 301 A CB -0.653 18.348 19.000 0.002 0.000 0.814 301 A HN 0.682 nan 8.150 nan 0.000 0.446 302 Q N -0.800 119.002 119.800 0.003 0.000 2.020 302 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 302 Q C 2.398 178.395 176.000 -0.006 0.000 0.982 302 Q CA 1.470 57.272 55.803 -0.003 0.000 0.838 302 Q CB -0.338 28.397 28.738 -0.005 0.000 0.899 302 Q HN 0.639 nan 8.270 nan 0.000 0.423 303 A N 0.636 123.450 122.820 -0.011 0.000 1.917 303 A HA -0.196 4.125 4.320 0.000 0.000 0.219 303 A C 1.947 179.533 177.584 0.004 0.000 1.182 303 A CA 1.405 53.434 52.037 -0.013 0.000 0.633 303 A CB -0.644 18.336 19.000 -0.032 0.000 0.819 303 A HN 0.419 nan 8.150 nan 0.000 0.448 304 L N -2.172 119.057 121.223 0.011 0.000 2.446 304 L HA 0.062 4.402 4.340 0.000 0.000 0.219 304 L C 0.667 177.537 176.870 0.001 0.000 1.116 304 L CA 0.452 55.299 54.840 0.011 0.000 0.844 304 L CB -0.271 41.790 42.059 0.003 0.000 0.970 304 L HN 0.518 nan 8.230 nan 0.000 0.457 305 N N -0.234 118.465 118.700 -0.002 0.000 2.780 305 N HA -0.162 4.578 4.740 0.000 0.000 0.247 305 N C -1.055 174.450 175.510 -0.008 0.000 1.076 305 N CA 0.322 53.370 53.050 -0.004 0.000 0.688 305 N CB -0.748 37.738 38.487 -0.002 0.000 0.957 305 N HN 0.034 nan 8.380 nan 0.000 0.551 306 V N 0.887 120.794 119.914 -0.011 0.000 2.925 306 V HA 0.503 4.623 4.120 0.000 0.000 0.311 306 V C -0.086 175.998 176.094 -0.017 0.000 1.104 306 V CA -0.747 61.542 62.300 -0.018 0.000 0.954 306 V CB 1.999 33.804 31.823 -0.030 0.000 1.022 306 V HN 0.580 nan 8.190 nan 0.000 0.427 307 N N 2.674 121.362 118.700 -0.018 0.000 2.381 307 N HA 0.039 4.779 4.740 0.000 0.000 0.241 307 N C 0.680 176.180 175.510 -0.017 0.000 1.279 307 N CA 0.142 53.183 53.050 -0.015 0.000 0.896 307 N CB 0.415 38.893 38.487 -0.014 0.000 1.118 307 N HN 0.680 nan 8.380 nan 0.000 0.438 308 E N -0.663 119.531 120.200 -0.011 0.000 2.265 308 E HA -0.212 4.138 4.350 0.000 0.000 0.196 308 E C 0.480 177.072 176.600 -0.014 0.000 0.996 308 E CA 1.005 57.400 56.400 -0.008 0.000 0.832 308 E CB 0.086 29.785 29.700 -0.001 0.000 0.756 308 E HN 0.646 nan 8.360 nan 0.000 0.491 309 E N -0.613 119.576 120.200 -0.018 0.000 2.318 309 E HA -0.021 4.329 4.350 0.000 0.000 0.193 309 E C 1.680 178.259 176.600 -0.035 0.000 0.998 309 E CA 0.624 57.010 56.400 -0.022 0.000 0.859 309 E CB 0.121 29.810 29.700 -0.018 0.000 0.812 309 E HN 0.049 nan 8.360 nan 0.000 0.492 310 T N -0.287 114.242 114.554 -0.040 0.000 2.857 310 T HA -0.038 4.312 4.350 0.000 0.000 0.266 310 T C 1.799 176.448 174.700 -0.085 0.000 1.048 310 T CA 1.135 63.200 62.100 -0.059 0.000 1.139 310 T CB -0.193 68.642 68.868 -0.056 0.000 0.874 310 T HN 0.255 nan 8.240 nan 0.000 0.455 311 A N 1.464 124.241 122.820 -0.071 0.000 1.969 311 A HA -0.036 4.284 4.320 0.000 0.000 0.218 311 A C 2.318 179.861 177.584 -0.068 0.000 1.169 311 A CA 1.211 53.198 52.037 -0.084 0.000 0.635 311 A CB -0.457 18.522 19.000 -0.035 0.000 0.810 311 A HN 0.334 nan 8.150 nan 0.000 0.445 312 R N -0.336 120.139 120.500 -0.041 0.000 2.092 312 R HA -0.114 4.226 4.340 0.000 0.000 0.231 312 R C 1.901 178.175 176.300 -0.043 0.000 1.119 312 R CA 1.603 57.686 56.100 -0.028 0.000 0.970 312 R CB -0.334 29.956 30.300 -0.016 0.000 0.864 312 R HN 0.728 nan 8.270 nan 0.000 0.440 313 N N 0.134 118.797 118.700 -0.062 0.000 2.120 313 N HA -0.163 4.577 4.740 0.000 0.000 0.188 313 N C 1.669 177.123 175.510 -0.095 0.000 1.024 313 N CA 1.054 54.063 53.050 -0.069 0.000 0.852 313 N CB -0.081 38.362 38.487 -0.073 0.000 1.003 313 N HN 0.113 nan 8.380 nan 0.000 0.424 314 L N 0.956 122.078 121.223 -0.169 0.000 2.043 314 L HA -0.254 4.086 4.340 0.000 0.000 0.212 314 L C 2.045 178.859 176.870 -0.094 0.000 1.075 314 L CA 1.426 56.096 54.840 -0.283 0.000 0.752 314 L CB -0.470 41.174 42.059 -0.691 0.000 0.891 314 L HN 0.309 nan 8.230 nan 0.000 0.432 315 Q N -0.164 119.614 119.800 -0.037 0.000 2.436 315 Q HA -0.011 4.329 4.340 0.000 0.000 0.209 315 Q C 1.452 177.470 176.000 0.030 0.000 0.965 315 Q CA 0.561 56.392 55.803 0.047 0.000 0.910 315 Q CB -0.082 28.685 28.738 0.049 0.000 0.980 315 Q HN 0.644 nan 8.270 nan 0.000 0.491 316 G N 1.784 110.585 108.800 0.003 0.000 2.296 316 G HA2 -0.386 3.574 3.960 0.000 0.000 0.282 316 G HA3 -0.386 3.574 3.960 0.000 0.000 0.282 316 G C 0.551 175.442 174.900 -0.015 0.000 1.014 316 G CA 0.981 46.075 45.100 -0.008 0.000 0.812 316 G HN 0.477 nan 8.290 nan 0.000 0.508 317 Q N -0.829 118.963 119.800 -0.012 0.000 2.291 317 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 317 Q C 2.340 178.328 176.000 -0.020 0.000 0.970 317 Q CA 1.271 57.065 55.803 -0.016 0.000 0.876 317 Q CB -0.095 28.637 28.738 -0.010 0.000 0.935 317 Q HN 0.531 nan 8.270 nan 0.000 0.455 318 N N 0.937 119.624 118.700 -0.021 0.000 2.459 318 N HA -0.083 4.657 4.740 0.000 0.000 0.181 318 N C -0.569 174.925 175.510 -0.027 0.000 1.046 318 N CA 0.649 53.685 53.050 -0.023 0.000 0.904 318 N CB -0.010 38.464 38.487 -0.023 0.000 0.964 318 N HN 0.275 nan 8.380 nan 0.000 0.444 319 D N -0.259 120.122 120.400 -0.031 0.000 2.295 319 D HA 0.157 4.797 4.640 0.000 0.000 0.248 319 D C 0.403 176.677 176.300 -0.042 0.000 1.154 319 D CA -0.124 53.855 54.000 -0.036 0.000 0.857 319 D CB 0.383 41.160 40.800 -0.039 0.000 1.117 319 D HN -0.121 nan 8.370 nan 0.000 0.468 320 N N 2.753 121.429 118.700 -0.039 0.000 2.236 320 N HA 0.077 4.817 4.740 0.000 0.000 0.196 320 N C 0.641 176.122 175.510 -0.048 0.000 1.114 320 N CA 0.146 53.171 53.050 -0.042 0.000 0.859 320 N CB 0.379 38.846 38.487 -0.033 0.000 0.982 320 N HN 0.464 nan 8.380 nan 0.000 0.493 321 R N 0.226 120.696 120.500 -0.050 0.000 2.317 321 R HA 0.140 4.480 4.340 0.000 0.000 0.208 321 R C 0.023 176.286 176.300 -0.062 0.000 0.914 321 R CA -0.289 55.783 56.100 -0.047 0.000 1.060 321 R CB 0.057 30.337 30.300 -0.034 0.000 1.015 321 R HN 0.016 nan 8.270 nan 0.000 0.498 322 N N 1.173 119.820 118.700 -0.088 0.000 3.733 322 N HA -0.234 4.506 4.740 0.000 0.000 0.228 322 N C 0.880 176.303 175.510 -0.146 0.000 0.875 322 N CA 1.574 54.547 53.050 -0.130 0.000 0.959 322 N CB -0.507 37.908 38.487 -0.121 0.000 0.790 322 N HN 0.244 nan 8.380 nan 0.000 0.647 323 Q N 0.465 120.152 119.800 -0.189 0.000 2.436 323 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 323 Q C 0.395 176.443 176.000 0.080 0.000 0.965 323 Q CA 1.350 57.068 55.803 -0.142 0.000 0.910 323 Q CB 0.029 28.599 28.738 -0.280 0.000 0.980 323 Q HN 0.690 nan 8.270 nan 0.000 0.491 324 I N 1.679 122.263 120.570 0.023 0.000 2.447 324 I HA 0.427 4.597 4.170 0.000 0.000 0.287 324 I C -0.533 175.602 176.117 0.031 0.000 1.023 324 I CA -1.420 59.916 61.300 0.060 0.000 1.083 324 I CB 1.710 39.714 38.000 0.006 0.000 1.245 324 I HN -0.008 nan 8.210 nan 0.000 0.434 325 I N 2.463 123.066 120.570 0.055 0.000 2.892 325 I HA 0.656 4.826 4.170 0.000 0.000 0.306 325 I C -0.606 175.542 176.117 0.052 0.000 1.078 325 I CA -0.937 60.383 61.300 0.033 0.000 1.032 325 I CB 1.784 39.795 38.000 0.017 0.000 1.229 325 I HN 0.498 nan 8.210 nan 0.000 0.435 326 Q N 2.913 122.736 119.800 0.037 0.000 2.278 326 Q HA 0.590 4.931 4.340 0.000 0.000 0.257 326 Q C -1.406 174.631 176.000 0.061 0.000 0.928 326 Q CA -0.496 55.337 55.803 0.051 0.000 0.932 326 Q CB 1.522 30.277 28.738 0.028 0.000 1.221 326 Q HN 0.686 nan 8.270 nan 0.000 0.434 327 V N 5.112 125.092 119.914 0.110 0.000 2.649 327 V HA 0.389 4.509 4.120 0.000 0.000 0.292 327 V C 0.299 176.442 176.094 0.083 0.000 1.055 327 V CA -0.496 61.864 62.300 0.100 0.000 1.023 327 V CB 1.352 33.279 31.823 0.172 0.000 0.992 327 V HN 0.714 nan 8.190 nan 0.000 0.480 328 R N 2.575 123.105 120.500 0.049 0.000 2.294 328 R HA 0.574 4.914 4.340 0.000 0.000 0.319 328 R C 0.384 176.710 176.300 0.044 0.000 0.984 328 R CA 0.779 56.904 56.100 0.041 0.000 0.861 328 R CB 1.141 31.454 30.300 0.021 0.000 1.104 328 R HN 1.114 nan 8.270 nan 0.000 0.451 329 G N 3.352 112.183 108.800 0.052 0.000 2.855 329 G HA2 -0.268 3.692 3.960 0.000 0.000 0.352 329 G HA3 -0.268 3.692 3.960 0.000 0.000 0.352 329 G C -0.712 174.240 174.900 0.086 0.000 1.415 329 G CA -0.778 44.354 45.100 0.054 0.000 0.871 329 G HN 0.652 nan 8.290 nan 0.000 0.543 330 N N -0.421 118.329 118.700 0.084 0.000 2.497 330 N HA 0.306 5.046 4.740 0.000 0.000 0.271 330 N C 0.395 175.955 175.510 0.082 0.000 1.142 330 N CA -0.365 52.758 53.050 0.122 0.000 0.965 330 N CB 1.502 40.051 38.487 0.105 0.000 1.077 330 N HN 0.658 nan 8.380 nan 0.000 0.462 331 L N 2.809 124.074 121.223 0.069 0.000 2.433 331 L HA 0.081 4.421 4.340 0.000 0.000 0.275 331 L C -0.402 176.518 176.870 0.085 0.000 1.128 331 L CA 0.261 55.057 54.840 -0.073 0.000 0.875 331 L CB 0.016 41.728 42.059 -0.578 0.000 1.171 331 L HN 0.354 nan 8.230 nan 0.000 0.463 332 D N 5.610 126.056 120.400 0.077 0.000 2.168 332 D HA 0.594 5.234 4.640 0.000 0.000 0.246 332 D C -0.614 175.806 176.300 0.201 0.000 1.050 332 D CA 0.331 54.363 54.000 0.054 0.000 0.857 332 D CB 1.214 42.021 40.800 0.011 0.000 1.169 332 D HN 0.330 nan 8.370 nan 0.000 0.453 333 F N -1.441 118.538 119.950 0.048 0.000 2.831 333 F HA 0.520 5.047 4.527 0.000 0.000 0.318 333 F C -1.268 174.706 175.800 0.289 0.000 1.174 333 F CA -1.392 56.694 58.000 0.142 0.000 0.918 333 F CB 0.474 39.478 39.000 0.006 0.000 1.364 333 F HN -0.023 nan 8.300 nan 0.000 0.475 334 V N 1.989 122.328 119.914 0.708 0.000 2.389 334 V HA 0.399 4.519 4.120 0.000 0.000 0.264 334 V C -0.488 175.816 176.094 0.351 0.000 1.049 334 V CA -0.016 62.473 62.300 0.315 0.000 0.932 334 V CB 0.480 32.396 31.823 0.155 0.000 1.011 334 V HN 0.765 nan 8.190 nan 0.000 0.475 335 Q N 7.064 126.869 119.800 0.008 0.000 2.274 335 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 335 Q C -2.667 173.296 176.000 -0.061 0.000 1.015 335 Q CA -1.559 54.251 55.803 0.012 0.000 0.775 335 Q CB 2.902 31.423 28.738 -0.362 0.000 1.256 335 Q HN 0.604 nan 8.270 nan 0.000 0.442 336 P HA 0.262 nan 4.420 nan 0.000 0.275 336 P C -2.421 174.866 177.300 -0.021 0.000 1.228 336 P CA -0.838 62.214 63.100 -0.080 0.000 0.786 336 P CB 0.094 31.736 31.700 -0.097 0.000 0.927 337 P HA 0.089 nan 4.420 nan 0.000 0.271 337 P C 0.764 178.073 177.300 0.016 0.000 1.238 337 P CA -0.142 62.953 63.100 -0.009 0.000 0.794 337 P CB 1.170 32.861 31.700 -0.015 0.000 0.959 338 R N -0.045 120.469 120.500 0.023 0.000 2.090 338 R HA 0.099 4.440 4.340 0.000 0.000 0.219 338 R C 1.315 177.633 176.300 0.030 0.000 1.100 338 R CA 0.862 56.984 56.100 0.036 0.000 0.991 338 R CB -0.590 29.734 30.300 0.040 0.000 0.893 338 R HN 0.665 nan 8.270 nan 0.000 0.443 339 G N -1.383 107.429 108.800 0.020 0.000 2.562 339 G HA2 0.328 4.288 3.960 0.000 0.000 0.275 339 G HA3 0.328 4.288 3.960 0.000 0.000 0.275 339 G C 0.464 175.371 174.900 0.012 0.000 1.196 339 G CA 0.059 45.170 45.100 0.018 0.000 0.908 339 G HN 0.427 nan 8.290 nan 0.000 0.524 340 R N -1.280 119.228 120.500 0.012 0.000 2.334 340 R HA 0.245 4.585 4.340 0.000 0.000 0.212 340 R C 1.721 178.035 176.300 0.022 0.000 0.897 340 R CA 1.418 57.527 56.100 0.015 0.000 1.056 340 R CB -0.641 29.665 30.300 0.010 0.000 1.046 340 R HN 0.834 nan 8.270 nan 0.000 0.513 341 Q N -1.523 118.294 119.800 0.028 0.000 2.113 341 Q HA 0.164 4.504 4.340 0.000 0.000 0.225 341 Q C 1.063 177.101 176.000 0.064 0.000 0.786 341 Q CA 0.334 56.160 55.803 0.038 0.000 0.989 341 Q CB 0.477 29.232 28.738 0.027 0.000 1.174 341 Q HN 0.290 nan 8.270 nan 0.000 0.470 342 E N 2.197 122.434 120.200 0.062 0.000 2.204 342 E HA -0.095 4.255 4.350 0.000 0.000 0.194 342 E C 1.909 178.573 176.600 0.106 0.000 0.989 342 E CA 1.100 57.558 56.400 0.097 0.000 0.824 342 E CB 0.116 29.860 29.700 0.074 0.000 0.756 342 E HN 0.399 nan 8.360 nan 0.000 0.477 343 R N 0.487 121.027 120.500 0.066 0.000 2.070 343 R HA -0.139 4.201 4.340 0.000 0.000 0.233 343 R C 2.265 178.589 176.300 0.040 0.000 1.137 343 R CA 1.868 57.996 56.100 0.046 0.000 0.945 343 R CB -0.286 30.034 30.300 0.033 0.000 0.845 343 R HN 0.390 nan 8.270 nan 0.000 0.430 344 E N -0.569 119.661 120.200 0.049 0.000 2.347 344 E HA -0.232 4.118 4.350 0.000 0.000 0.196 344 E C 1.672 178.310 176.600 0.062 0.000 1.008 344 E CA 0.935 57.360 56.400 0.041 0.000 0.852 344 E CB -0.399 29.324 29.700 0.038 0.000 0.783 344 E HN 0.592 nan 8.360 nan 0.000 0.505 345 H N 1.587 120.662 119.070 0.007 0.000 2.326 345 H HA -0.040 4.516 4.556 0.000 0.000 0.301 345 H C 1.355 176.687 175.328 0.007 0.000 1.081 345 H CA 1.811 57.862 56.048 0.006 0.000 1.334 345 H CB 0.251 30.017 29.762 0.006 0.000 1.385 345 H HN 0.248 nan 8.280 nan 0.000 0.504 346 E N 0.296 120.399 120.200 -0.163 0.000 2.150 346 E HA -0.156 4.194 4.350 0.000 0.000 0.193 346 E C 2.164 178.683 176.600 -0.134 0.000 0.985 346 E CA 0.810 57.092 56.400 -0.197 0.000 0.814 346 E CB 0.127 29.790 29.700 -0.061 0.000 0.752 346 E HN 0.472 nan 8.360 nan 0.000 0.466 347 E N 1.080 121.237 120.200 -0.072 0.000 2.013 347 E HA -0.269 4.081 4.350 0.000 0.000 0.202 347 E C 2.026 178.590 176.600 -0.059 0.000 1.018 347 E CA 1.808 58.181 56.400 -0.045 0.000 0.834 347 E CB -0.070 29.619 29.700 -0.017 0.000 0.770 347 E HN 0.082 nan 8.360 nan 0.000 0.459 348 R N 0.054 120.516 120.500 -0.062 0.000 2.119 348 R HA -0.251 4.089 4.340 0.000 0.000 0.246 348 R C 2.317 178.566 176.300 -0.085 0.000 1.146 348 R CA 1.960 58.028 56.100 -0.054 0.000 0.962 348 R CB -0.186 30.099 30.300 -0.024 0.000 0.863 348 R HN 0.244 nan 8.270 nan 0.000 0.442 349 Q N 0.104 119.801 119.800 -0.171 0.000 2.045 349 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 349 Q C 2.161 178.117 176.000 -0.073 0.000 0.991 349 Q CA 1.750 57.459 55.803 -0.156 0.000 0.851 349 Q CB -0.261 28.331 28.738 -0.243 0.000 0.911 349 Q HN 0.567 nan 8.270 nan 0.000 0.418 350 Q N 0.426 120.186 119.800 -0.066 0.000 2.083 350 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 350 Q C 1.960 177.956 176.000 -0.007 0.000 0.969 350 Q CA 1.440 57.226 55.803 -0.028 0.000 0.838 350 Q CB -0.179 28.542 28.738 -0.028 0.000 0.900 350 Q HN 0.684 nan 8.270 nan 0.000 0.436 351 E N 0.486 120.679 120.200 -0.012 0.000 2.204 351 E HA -0.204 4.147 4.350 0.000 0.000 0.195 351 E C 1.782 178.386 176.600 0.006 0.000 0.990 351 E CA 0.920 57.320 56.400 -0.000 0.000 0.821 351 E CB -0.170 29.528 29.700 -0.004 0.000 0.750 351 E HN 0.359 nan 8.360 nan 0.000 0.477 352 Q N 0.139 119.939 119.800 -0.000 0.000 2.245 352 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 352 Q C 2.136 178.156 176.000 0.034 0.000 0.955 352 Q CA 0.574 56.379 55.803 0.004 0.000 0.870 352 Q CB 0.118 28.847 28.738 -0.014 0.000 0.945 352 Q HN 0.327 nan 8.270 nan 0.000 0.461 353 L N 0.147 121.402 121.223 0.054 0.000 2.179 353 L HA -0.155 4.185 4.340 0.000 0.000 0.208 353 L C 2.068 179.016 176.870 0.130 0.000 1.096 353 L CA 0.823 55.736 54.840 0.120 0.000 0.779 353 L CB 0.173 42.296 42.059 0.107 0.000 0.922 353 L HN 0.116 nan 8.230 nan 0.000 0.443 354 Q N -0.366 119.479 119.800 0.074 0.000 2.046 354 Q HA -0.261 4.079 4.340 0.000 0.000 0.200 354 Q C 2.063 178.101 176.000 0.064 0.000 0.975 354 Q CA 2.029 57.871 55.803 0.065 0.000 0.836 354 Q CB -0.221 28.540 28.738 0.038 0.000 0.896 354 Q HN 0.658 nan 8.270 nan 0.000 0.428 355 Q N 0.417 120.243 119.800 0.042 0.000 2.045 355 Q HA -0.254 4.087 4.340 0.000 0.000 0.206 355 Q C 1.877 177.884 176.000 0.013 0.000 0.991 355 Q CA 2.157 57.972 55.803 0.020 0.000 0.851 355 Q CB -0.537 28.201 28.738 0.001 0.000 0.911 355 Q HN 0.470 nan 8.270 nan 0.000 0.418 356 E N 0.443 120.664 120.200 0.034 0.000 2.058 356 E HA -0.209 4.141 4.350 0.000 0.000 0.194 356 E C 2.041 178.696 176.600 0.093 0.000 0.997 356 E CA 1.174 57.564 56.400 -0.017 0.000 0.801 356 E CB -0.007 29.751 29.700 0.097 0.000 0.746 356 E HN 0.401 nan 8.360 nan 0.000 0.450 357 R N -0.127 120.551 120.500 0.297 0.000 2.357 357 R HA -0.090 4.250 4.340 0.000 0.000 0.202 357 R C 2.154 178.551 176.300 0.161 0.000 1.047 357 R CA 0.782 57.074 56.100 0.319 0.000 1.034 357 R CB 0.053 30.486 30.300 0.223 0.000 0.875 357 R HN 0.320 nan 8.270 nan 0.000 0.473 358 Q N -0.460 119.388 119.800 0.079 0.000 2.287 358 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 358 Q C 0.263 176.264 176.000 0.001 0.000 0.946 358 Q CA 0.709 56.537 55.803 0.041 0.000 0.868 358 Q CB 0.508 29.261 28.738 0.025 0.000 0.967 358 Q HN 0.208 nan 8.270 nan 0.000 0.516 369 L N 2.467 123.734 121.223 0.073 0.000 2.051 369 L HA -0.092 4.248 4.340 0.000 0.000 0.214 369 L C 3.065 179.980 176.870 0.074 0.000 1.076 369 L CA 2.875 57.785 54.840 0.116 0.000 0.758 369 L CB -0.755 41.371 42.059 0.112 0.000 0.890 369 L HN 0.754 nan 8.230 nan 0.000 0.433 370 E N -0.225 120.009 120.200 0.056 0.000 2.130 370 E HA -0.278 4.072 4.350 0.000 0.000 0.196 370 E C 1.660 178.275 176.600 0.025 0.000 0.998 370 E CA 1.842 58.272 56.400 0.050 0.000 0.806 370 E CB -0.549 29.185 29.700 0.058 0.000 0.738 370 E HN 0.662 nan 8.360 nan 0.000 0.459 371 E N 0.686 120.889 120.200 0.005 0.000 2.216 371 E HA -0.061 4.290 4.350 0.000 0.000 0.192 371 E C 1.916 178.468 176.600 -0.081 0.000 0.988 371 E CA 1.568 57.953 56.400 -0.025 0.000 0.834 371 E CB 0.068 29.753 29.700 -0.026 0.000 0.772 371 E HN 0.578 nan 8.360 nan 0.000 0.479 372 T N -1.410 113.073 114.554 -0.118 0.000 3.507 372 T HA 0.042 4.392 4.350 0.000 0.000 0.197 372 T C 1.565 176.067 174.700 -0.330 0.000 0.847 372 T CA -0.241 61.683 62.100 -0.293 0.000 1.531 372 T CB -0.810 67.785 68.868 -0.455 0.000 1.834 372 T HN -0.053 nan 8.240 nan 0.000 0.433 373 F N 1.495 121.376 119.950 -0.116 0.000 2.161 373 F HA 0.042 4.569 4.527 0.000 0.000 0.300 373 F C 2.898 178.546 175.800 -0.253 0.000 1.089 373 F CA 0.535 58.427 58.000 -0.181 0.000 1.282 373 F CB -0.949 37.955 39.000 -0.160 0.000 1.010 373 F HN 0.349 nan 8.300 nan 0.000 0.485 374 c N -0.628 117.968 118.600 -0.007 0.000 2.468 374 c HA -0.011 4.559 4.570 0.000 0.000 0.277 374 c C 2.049 176.082 174.090 -0.095 0.000 1.400 374 c CA 0.982 57.280 56.329 -0.052 0.000 1.770 374 c CB -1.421 41.124 42.510 0.059 0.000 1.905 374 c HN 0.444 nan 8.230 nan 0.000 0.519 375 S N 1.223 116.869 115.700 -0.091 0.000 2.526 375 S HA 0.380 4.850 4.470 0.000 0.000 0.245 375 S C 0.056 174.593 174.600 -0.105 0.000 1.103 375 S CA -0.526 57.639 58.200 -0.057 0.000 1.095 375 S CB -0.821 62.378 63.200 -0.001 0.000 0.826 375 S HN 0.638 nan 8.310 nan 0.000 0.468 376 L N -0.340 120.758 121.223 -0.209 0.000 2.483 376 L HA 0.456 4.796 4.340 0.000 0.000 0.275 376 L C 0.303 177.120 176.870 -0.088 0.000 1.220 376 L CA -0.832 53.901 54.840 -0.179 0.000 0.833 376 L CB 0.397 42.307 42.059 -0.248 0.000 1.102 376 L HN 0.180 nan 8.230 nan 0.000 0.490 377 R N 1.601 122.071 120.500 -0.050 0.000 2.390 377 R HA 0.299 4.639 4.340 0.000 0.000 0.291 377 R C 0.234 176.544 176.300 0.017 0.000 1.070 377 R CA -0.414 55.683 56.100 -0.005 0.000 1.014 377 R CB 0.922 31.220 30.300 -0.003 0.000 1.007 377 R HN 0.767 nan 8.270 nan 0.000 0.466 378 L N 3.329 124.576 121.223 0.040 0.000 2.609 378 L HA 0.238 4.578 4.340 0.000 0.000 0.230 378 L C -0.107 176.781 176.870 0.029 0.000 1.064 378 L CA 1.072 55.943 54.840 0.051 0.000 0.873 378 L CB -0.092 42.013 42.059 0.076 0.000 1.139 378 L HN 0.621 nan 8.230 nan 0.000 0.490 379 K N -0.314 120.101 120.400 0.025 0.000 2.385 379 K HA 0.642 4.962 4.320 0.000 0.000 0.248 379 K C -0.954 175.667 176.600 0.036 0.000 0.955 379 K CA -0.664 55.636 56.287 0.023 0.000 0.816 379 K CB 2.739 35.240 32.500 0.002 0.000 1.250 379 K HN -0.129 nan 8.250 nan 0.000 0.434 380 E N 1.257 121.487 120.200 0.051 0.000 2.292 380 E HA 0.148 4.498 4.350 0.000 0.000 0.272 380 E C -1.329 175.313 176.600 0.070 0.000 0.881 380 E CA -0.766 55.669 56.400 0.059 0.000 0.754 380 E CB 1.609 31.350 29.700 0.067 0.000 1.201 380 E HN 0.623 nan 8.360 nan 0.000 0.425 381 N N 5.677 124.416 118.700 0.065 0.000 2.402 381 N HA 0.089 4.829 4.740 0.000 0.000 0.259 381 N C 0.132 175.698 175.510 0.093 0.000 1.167 381 N CA 0.172 53.266 53.050 0.073 0.000 0.949 381 N CB 0.555 39.079 38.487 0.061 0.000 1.212 381 N HN 0.698 nan 8.380 nan 0.000 0.493 382 I N 2.373 123.027 120.570 0.139 0.000 3.956 382 I HA 0.150 4.320 4.170 0.000 0.000 0.333 382 I C 1.339 177.536 176.117 0.133 0.000 1.302 382 I CA 0.161 61.542 61.300 0.136 0.000 1.122 382 I CB 0.235 38.348 38.000 0.189 0.000 1.013 382 I HN 0.475 nan 8.210 nan 0.000 0.405 383 G N 1.346 110.242 108.800 0.161 0.000 2.921 383 G HA2 -0.051 3.909 3.960 0.000 0.000 0.213 383 G HA3 -0.051 3.909 3.960 0.000 0.000 0.213 383 G C 0.518 175.472 174.900 0.089 0.000 1.143 383 G CA -0.253 44.943 45.100 0.161 0.000 0.764 383 G HN 0.454 nan 8.290 nan 0.000 0.542 384 N N 1.027 119.762 118.700 0.057 0.000 2.525 384 N HA 0.212 4.953 4.740 0.000 0.000 0.271 384 N C -2.191 173.323 175.510 0.006 0.000 1.194 384 N CA -1.351 51.717 53.050 0.029 0.000 0.964 384 N CB 2.069 40.563 38.487 0.011 0.000 1.126 384 N HN -0.203 nan 8.380 nan 0.000 0.452 385 P HA -0.106 nan 4.420 nan 0.000 0.215 385 P C 0.767 177.976 177.300 -0.152 0.000 1.157 385 P CA 1.553 64.607 63.100 -0.076 0.000 0.868 385 P CB 0.173 31.832 31.700 -0.068 0.000 0.788 386 E N -0.825 119.311 120.200 -0.106 0.000 2.331 386 E HA -0.212 4.138 4.350 0.000 0.000 0.199 386 E C 1.790 178.343 176.600 -0.078 0.000 1.008 386 E CA 0.599 56.938 56.400 -0.101 0.000 0.843 386 E CB -0.343 29.336 29.700 -0.034 0.000 0.761 386 E HN 0.066 nan 8.360 nan 0.000 0.507 387 R N 1.129 121.597 120.500 -0.054 0.000 2.334 387 R HA 0.163 4.503 4.340 0.000 0.000 0.220 387 R C -0.096 176.176 176.300 -0.046 0.000 0.917 387 R CA 0.238 56.322 56.100 -0.028 0.000 1.073 387 R CB -0.114 30.190 30.300 0.007 0.000 1.056 387 R HN -0.006 nan 8.270 nan 0.000 0.506 388 A N 0.496 123.261 122.820 -0.092 0.000 2.520 388 A HA 0.045 4.365 4.320 0.000 0.000 0.235 388 A C 0.091 177.649 177.584 -0.044 0.000 1.065 388 A CA 0.317 52.301 52.037 -0.088 0.000 0.764 388 A CB 0.239 19.149 19.000 -0.151 0.000 1.002 388 A HN 0.484 nan 8.150 nan 0.000 0.502 389 D N 0.546 120.928 120.400 -0.031 0.000 2.379 389 D HA 0.203 4.843 4.640 0.000 0.000 0.218 389 D C 0.129 176.428 176.300 -0.002 0.000 1.006 389 D CA 0.965 54.956 54.000 -0.015 0.000 0.893 389 D CB 0.251 41.041 40.800 -0.017 0.000 1.019 389 D HN 0.532 nan 8.370 nan 0.000 0.503 390 I N -0.131 120.434 120.570 -0.007 0.000 2.646 390 I HA 0.400 4.570 4.170 0.000 0.000 0.299 390 I C -1.155 175.007 176.117 0.076 0.000 1.036 390 I CA -0.965 60.339 61.300 0.007 0.000 1.074 390 I CB 2.889 40.861 38.000 -0.047 0.000 1.258 390 I HN -0.261 nan 8.210 nan 0.000 0.430 391 F N 4.236 124.114 119.950 -0.121 0.000 3.055 391 F HA 0.364 4.891 4.527 0.000 0.000 0.358 391 F C -1.222 174.525 175.800 -0.088 0.000 1.262 391 F CA -0.236 57.688 58.000 -0.127 0.000 1.172 391 F CB 1.326 40.277 39.000 -0.082 0.000 1.503 391 F HN 0.357 nan 8.300 nan 0.000 0.621 392 S N 7.159 122.546 115.700 -0.521 0.000 2.530 392 S HA 0.391 4.861 4.470 0.000 0.000 0.322 392 S C -1.905 172.290 174.600 -0.674 0.000 1.085 392 S CA -1.556 56.298 58.200 -0.576 0.000 1.096 392 S CB 1.633 64.683 63.200 -0.248 0.000 0.988 392 S HN 0.508 nan 8.310 nan 0.000 0.466 393 P HA 0.005 nan 4.420 nan 0.000 0.223 393 P C 0.654 177.973 177.300 0.033 0.000 1.144 393 P CA 0.727 63.595 63.100 -0.387 0.000 0.783 393 P CB 0.254 31.799 31.700 -0.258 0.000 0.771 394 R N -2.035 118.467 120.500 0.003 0.000 2.397 394 R HA 0.385 4.725 4.340 0.000 0.000 0.241 394 R C 1.480 177.879 176.300 0.166 0.000 0.914 394 R CA 0.292 56.463 56.100 0.117 0.000 1.071 394 R CB -0.639 29.685 30.300 0.040 0.000 1.116 394 R HN 0.093 nan 8.270 nan 0.000 0.524 395 A N -1.121 121.732 122.820 0.054 0.000 1.988 395 A HA 0.657 4.977 4.320 0.000 0.000 0.201 395 A C 0.764 178.203 177.584 -0.243 0.000 1.410 395 A CA 0.809 52.853 52.037 0.013 0.000 0.832 395 A CB 0.386 19.391 19.000 0.009 0.000 0.981 395 A HN 0.285 nan 8.150 nan 0.000 0.492 396 G N -0.753 107.684 108.800 -0.605 0.000 2.320 396 G HA2 0.469 4.429 3.960 0.000 0.000 0.297 396 G HA3 0.469 4.429 3.960 0.000 0.000 0.297 396 G C -1.384 173.160 174.900 -0.594 0.000 1.344 396 G CA -0.425 44.062 45.100 -1.021 0.000 0.851 396 G HN 0.846 nan 8.290 nan 0.000 0.567 397 R N -0.833 119.320 120.500 -0.578 0.000 2.750 397 R HA 0.855 5.195 4.340 0.000 0.000 0.281 397 R C -1.060 175.015 176.300 -0.374 0.000 0.972 397 R CA -1.038 54.910 56.100 -0.254 0.000 0.912 397 R CB 2.132 32.343 30.300 -0.148 0.000 1.187 397 R HN 0.465 nan 8.270 nan 0.000 0.464 398 I N 1.318 121.745 120.570 -0.239 0.000 2.498 398 I HA 0.303 4.473 4.170 0.000 0.000 0.290 398 I C -0.625 175.433 176.117 -0.097 0.000 1.032 398 I CA -0.968 60.223 61.300 -0.181 0.000 1.073 398 I CB 2.516 40.421 38.000 -0.159 0.000 1.251 398 I HN 0.637 nan 8.210 nan 0.000 0.426 399 S N 3.024 118.677 115.700 -0.078 0.000 2.482 399 S HA 0.574 5.044 4.470 0.000 0.000 0.303 399 S C -0.334 174.255 174.600 -0.018 0.000 1.091 399 S CA -0.447 57.729 58.200 -0.039 0.000 1.057 399 S CB 2.146 65.329 63.200 -0.029 0.000 1.031 399 S HN 0.608 nan 8.310 nan 0.000 0.485 400 T N 2.419 116.973 114.554 0.000 0.000 2.912 400 T HA 0.737 5.087 4.350 0.000 0.000 0.288 400 T C -1.492 173.223 174.700 0.024 0.000 1.030 400 T CA -0.443 61.663 62.100 0.011 0.000 1.020 400 T CB 0.959 69.837 68.868 0.017 0.000 1.056 400 T HN 0.440 nan 8.240 nan 0.000 0.480 401 L N 4.599 125.835 121.223 0.022 0.000 2.476 401 L HA 0.695 5.035 4.340 0.000 0.000 0.269 401 L C -1.151 175.734 176.870 0.024 0.000 0.965 401 L CA -0.280 54.583 54.840 0.038 0.000 0.845 401 L CB 1.559 43.655 42.059 0.062 0.000 1.259 401 L HN 0.893 nan 8.230 nan 0.000 0.403 402 N N 0.722 119.443 118.700 0.035 0.000 3.364 402 N HA 0.331 5.071 4.740 0.000 0.000 0.294 402 N C -0.086 175.414 175.510 -0.017 0.000 1.562 402 N CA -0.266 52.791 53.050 0.013 0.000 0.862 402 N CB 0.540 39.056 38.487 0.049 0.000 1.691 402 N HN 0.165 nan 8.380 nan 0.000 0.572 403 S N -1.146 114.493 115.700 -0.102 0.000 2.440 403 S HA -0.147 4.323 4.470 0.000 0.000 0.238 403 S C 0.893 175.372 174.600 -0.201 0.000 1.010 403 S CA 0.830 58.931 58.200 -0.164 0.000 0.972 403 S CB -0.788 62.275 63.200 -0.229 0.000 0.774 403 S HN 0.490 nan 8.310 nan 0.000 0.501 404 H N 0.876 119.948 119.070 0.003 0.000 2.555 404 H HA 0.163 4.720 4.556 0.000 0.000 0.269 404 H C 1.087 176.415 175.328 -0.001 0.000 0.988 404 H CA 0.843 56.890 56.048 -0.003 0.000 1.178 404 H CB -0.048 29.707 29.762 -0.011 0.000 1.373 404 H HN 0.540 nan 8.280 nan 0.000 0.588 405 N N -0.247 118.503 118.700 0.084 0.000 2.612 405 N HA 0.060 4.800 4.740 0.000 0.000 0.224 405 N C -0.295 175.236 175.510 0.034 0.000 1.051 405 N CA -0.141 52.944 53.050 0.059 0.000 0.889 405 N CB 0.956 39.478 38.487 0.058 0.000 1.449 405 N HN -0.057 nan 8.380 nan 0.000 0.442 406 L N 1.892 123.130 121.223 0.025 0.000 2.342 406 L HA 0.504 4.844 4.340 0.000 0.000 0.276 406 L C -2.389 174.488 176.870 0.012 0.000 0.997 406 L CA -2.183 52.671 54.840 0.023 0.000 0.838 406 L CB 1.672 43.753 42.059 0.037 0.000 1.224 406 L HN -0.114 nan 8.230 nan 0.000 0.416 407 P HA -0.108 nan 4.420 nan 0.000 0.216 407 P C 1.748 179.065 177.300 0.029 0.000 1.150 407 P CA 1.219 64.317 63.100 -0.002 0.000 0.837 407 P CB 0.230 31.917 31.700 -0.021 0.000 0.786 408 I N -0.938 119.659 120.570 0.046 0.000 2.700 408 I HA -0.186 3.984 4.170 0.000 0.000 0.261 408 I C 1.613 177.812 176.117 0.136 0.000 1.219 408 I CA 0.994 62.359 61.300 0.108 0.000 1.463 408 I CB -0.142 37.920 38.000 0.104 0.000 1.092 408 I HN -0.085 nan 8.210 nan 0.000 0.452 409 L N -0.011 121.256 121.223 0.074 0.000 2.217 409 L HA -0.154 4.186 4.340 0.000 0.000 0.211 409 L C 2.603 179.501 176.870 0.047 0.000 1.107 409 L CA 0.608 55.477 54.840 0.049 0.000 0.783 409 L CB -0.647 41.420 42.059 0.014 0.000 0.919 409 L HN 0.268 nan 8.230 nan 0.000 0.442 410 R N 0.336 120.869 120.500 0.054 0.000 2.080 410 R HA -0.257 4.084 4.340 0.000 0.000 0.236 410 R C 2.418 178.811 176.300 0.155 0.000 1.137 410 R CA 2.138 58.278 56.100 0.067 0.000 0.943 410 R CB -0.453 29.878 30.300 0.052 0.000 0.846 410 R HN 0.205 nan 8.270 nan 0.000 0.431 411 F N 1.453 121.433 119.950 0.051 0.000 2.102 411 F HA -0.153 4.374 4.527 0.000 0.000 0.298 411 F C 1.886 177.820 175.800 0.223 0.000 1.105 411 F CA 1.519 59.579 58.000 0.101 0.000 1.239 411 F CB -0.429 38.596 39.000 0.043 0.000 0.991 411 F HN 0.009 nan 8.300 nan 0.000 0.474 412 L N -0.324 120.880 121.223 -0.031 0.000 2.109 412 L HA -0.081 4.259 4.340 0.000 0.000 0.207 412 L C 0.807 177.695 176.870 0.030 0.000 1.086 412 L CA 0.925 55.732 54.840 -0.056 0.000 0.760 412 L CB -0.501 41.568 42.059 0.017 0.000 0.910 412 L HN 0.086 nan 8.230 nan 0.000 0.437 413 R N 0.006 120.515 120.500 0.014 0.000 3.305 413 R HA -0.121 4.219 4.340 0.000 0.000 0.268 413 R C -1.269 174.998 176.300 -0.054 0.000 1.087 413 R CA 0.241 56.334 56.100 -0.012 0.000 0.725 413 R CB -1.884 28.406 30.300 -0.017 0.000 1.233 413 R HN 0.122 nan 8.270 nan 0.000 0.416 414 L N -0.384 120.786 121.223 -0.089 0.000 2.434 414 L HA 0.594 4.934 4.340 0.000 0.000 0.260 414 L C 0.099 176.857 176.870 -0.187 0.000 0.983 414 L CA -0.557 54.151 54.840 -0.220 0.000 0.820 414 L CB 2.389 44.337 42.059 -0.185 0.000 1.361 414 L HN 0.197 nan 8.230 nan 0.000 0.410 415 S N 0.471 116.006 115.700 -0.275 0.000 2.667 415 S HA 1.015 5.485 4.470 0.000 0.000 0.292 415 S C -0.912 173.547 174.600 -0.235 0.000 1.126 415 S CA -0.555 57.539 58.200 -0.177 0.000 0.881 415 S CB 2.141 65.268 63.200 -0.122 0.000 1.132 415 S HN 0.822 nan 8.310 nan 0.000 0.492 416 A N 0.606 123.345 122.820 -0.135 0.000 2.527 416 A HA 0.865 5.185 4.320 0.000 0.000 0.293 416 A C -1.195 176.293 177.584 -0.159 0.000 1.117 416 A CA -0.624 51.294 52.037 -0.198 0.000 0.723 416 A CB 1.708 20.700 19.000 -0.012 0.000 1.313 416 A HN 0.781 nan 8.150 nan 0.000 0.411 417 E N 0.486 120.531 120.200 -0.259 0.000 2.331 417 E HA 0.500 4.850 4.350 0.000 0.000 0.275 417 E C -1.427 175.049 176.600 -0.207 0.000 0.895 417 E CA -0.805 55.527 56.400 -0.112 0.000 0.753 417 E CB 1.596 31.319 29.700 0.039 0.000 1.216 417 E HN 0.478 nan 8.360 nan 0.000 0.434 418 R N 2.130 122.527 120.500 -0.171 0.000 2.409 418 R HA 0.508 4.849 4.340 0.000 0.000 0.313 418 R C -0.977 175.059 176.300 -0.439 0.000 0.953 418 R CA -0.414 55.489 56.100 -0.329 0.000 0.849 418 R CB 1.273 31.491 30.300 -0.136 0.000 1.171 418 R HN 0.644 nan 8.270 nan 0.000 0.458 419 G N 2.642 110.825 108.800 -1.029 0.000 2.420 419 G HA2 0.471 4.431 3.960 0.000 0.000 0.331 419 G HA3 0.471 4.431 3.960 0.000 0.000 0.331 419 G C -1.585 173.064 174.900 -0.417 0.000 1.168 419 G CA -0.264 44.441 45.100 -0.659 0.000 0.936 419 G HN 0.385 nan 8.290 nan 0.000 0.479 420 F N 2.819 122.542 119.950 -0.378 0.000 2.430 420 F HA 0.599 5.126 4.527 0.000 0.000 0.362 420 F C -1.276 174.317 175.800 -0.345 0.000 1.103 420 F CA -2.802 55.080 58.000 -0.196 0.000 1.045 420 F CB 0.584 39.535 39.000 -0.080 0.000 1.276 420 F HN 0.266 nan 8.300 nan 0.000 0.444 421 F N 5.812 126.030 119.950 0.447 0.000 2.410 421 F HA 0.315 4.842 4.527 0.000 0.000 0.348 421 F C -0.037 175.958 175.800 0.325 0.000 1.106 421 F CA -0.238 57.885 58.000 0.205 0.000 1.163 421 F CB 0.416 39.623 39.000 0.346 0.000 1.129 421 F HN 0.285 nan 8.300 nan 0.000 0.516 422 Y N 0.953 121.415 120.300 0.270 0.000 2.260 422 Y HA 0.197 4.748 4.550 0.000 0.000 0.339 422 Y C 0.899 176.951 175.900 0.252 0.000 1.317 422 Y CA -1.658 56.549 58.100 0.177 0.000 1.514 422 Y CB 0.136 38.596 38.460 0.000 0.000 1.382 422 Y HN 0.424 nan 8.280 nan 0.000 0.581 423 R N 2.200 122.930 120.500 0.385 0.000 2.584 423 R HA -0.233 4.107 4.340 0.000 0.000 0.315 423 R C 0.129 176.554 176.300 0.208 0.000 0.863 423 R CA 0.937 57.188 56.100 0.253 0.000 1.139 423 R CB -0.604 29.801 30.300 0.175 0.000 0.880 423 R HN 0.851 nan 8.270 nan 0.000 0.413 424 N N 1.110 119.914 118.700 0.173 0.000 2.929 424 N HA -0.169 4.571 4.740 0.000 0.000 0.234 424 N C 0.316 175.902 175.510 0.126 0.000 0.908 424 N CA 1.503 54.624 53.050 0.118 0.000 0.993 424 N CB -1.483 37.057 38.487 0.088 0.000 1.075 424 N HN 0.830 nan 8.380 nan 0.000 0.603 425 G N 1.002 109.924 108.800 0.204 0.000 2.238 425 G HA2 0.243 4.203 3.960 0.000 0.000 0.234 425 G HA3 0.243 4.203 3.960 0.000 0.000 0.234 425 G C 0.320 175.310 174.900 0.149 0.000 1.181 425 G CA 0.221 45.476 45.100 0.259 0.000 0.871 425 G HN 0.392 nan 8.290 nan 0.000 0.490 426 I N 1.167 121.816 120.570 0.131 0.000 2.603 426 I HA 0.204 4.374 4.170 0.000 0.000 0.300 426 I C -0.941 175.195 176.117 0.032 0.000 1.017 426 I CA -1.020 60.284 61.300 0.007 0.000 1.098 426 I CB 2.197 40.220 38.000 0.038 0.000 1.279 426 I HN 0.397 nan 8.210 nan 0.000 0.437 427 Y N 4.622 124.742 120.300 -0.300 0.000 2.434 427 Y HA 0.298 4.848 4.550 0.000 0.000 0.341 427 Y C 0.352 176.284 175.900 0.053 0.000 0.965 427 Y CA -1.178 56.840 58.100 -0.136 0.000 1.205 427 Y CB 0.536 38.794 38.460 -0.337 0.000 1.121 427 Y HN 0.546 nan 8.280 nan 0.000 0.507 428 S N 8.547 124.511 115.700 0.438 0.000 2.571 428 S HA 0.008 4.478 4.470 0.000 0.000 0.298 428 S C -2.347 172.412 174.600 0.264 0.000 1.280 428 S CA -0.801 57.563 58.200 0.273 0.000 1.052 428 S CB -0.205 63.136 63.200 0.235 0.000 0.799 428 S HN 0.509 nan 8.310 nan 0.000 0.501 429 P HA 0.095 nan 4.420 nan 0.000 0.270 429 P C -0.383 176.988 177.300 0.118 0.000 1.223 429 P CA 0.246 63.352 63.100 0.010 0.000 0.785 429 P CB 0.316 32.020 31.700 0.006 0.000 0.923 430 H N -0.746 118.341 119.070 0.028 0.000 2.951 430 H HA 0.379 4.935 4.556 0.000 0.000 0.292 430 H C -1.930 173.458 175.328 0.099 0.000 1.412 430 H CA -0.996 55.053 56.048 0.002 0.000 1.206 430 H CB -0.063 29.651 29.762 -0.081 0.000 1.862 430 H HN 0.636 nan 8.280 nan 0.000 0.502 431 W N 1.616 122.963 121.300 0.078 0.000 2.781 431 W HA 0.574 5.234 4.660 0.000 0.000 0.345 431 W C -1.352 175.203 176.519 0.061 0.000 1.085 431 W CA -1.019 56.326 57.345 -0.000 0.000 1.198 431 W CB 1.010 30.427 29.460 -0.071 0.000 1.423 431 W HN 0.379 nan 8.180 nan 0.000 0.532 432 N N 2.122 120.910 118.700 0.148 0.000 2.458 432 N HA 0.077 4.817 4.740 0.000 0.000 0.270 432 N C 0.751 176.214 175.510 -0.079 0.000 1.102 432 N CA -0.115 52.907 53.050 -0.045 0.000 0.967 432 N CB 2.292 40.766 38.487 -0.022 0.000 1.078 432 N HN 0.480 nan 8.380 nan 0.000 0.471 433 V N 2.382 122.063 119.914 -0.388 0.000 2.346 433 V HA -0.156 3.964 4.120 0.000 0.000 0.244 433 V C 1.573 177.503 176.094 -0.274 0.000 1.037 433 V CA 1.493 63.573 62.300 -0.366 0.000 1.029 433 V CB -0.240 31.035 31.823 -0.914 0.000 0.663 433 V HN 0.734 nan 8.190 nan 0.000 0.454 434 N N -0.449 118.030 118.700 -0.369 0.000 2.143 434 N HA 0.353 5.093 4.740 0.000 0.000 0.222 434 N C -0.118 175.267 175.510 -0.209 0.000 1.264 434 N CA 0.631 53.543 53.050 -0.230 0.000 0.897 434 N CB 0.971 39.356 38.487 -0.170 0.000 1.092 434 N HN 0.397 nan 8.380 nan 0.000 0.516 435 A N 0.020 122.698 122.820 -0.236 0.000 2.527 435 A HA 0.614 4.934 4.320 0.000 0.000 0.293 435 A C -1.076 176.344 177.584 -0.274 0.000 1.117 435 A CA -0.657 51.233 52.037 -0.246 0.000 0.723 435 A CB 1.127 20.011 19.000 -0.194 0.000 1.313 435 A HN 0.246 nan 8.150 nan 0.000 0.411 436 H N 0.248 119.263 119.070 -0.091 0.000 2.505 436 H HA 0.530 5.087 4.556 0.000 0.000 0.351 436 H C -0.316 174.947 175.328 -0.109 0.000 1.151 436 H CA 0.169 56.166 56.048 -0.085 0.000 1.339 436 H CB 1.703 31.425 29.762 -0.066 0.000 1.483 436 H HN 0.504 nan 8.280 nan 0.000 0.558 437 S N 1.519 117.239 115.700 0.033 0.000 2.552 437 S HA 0.364 4.834 4.470 0.000 0.000 0.314 437 S C -0.830 173.714 174.600 -0.094 0.000 1.099 437 S CA -0.731 57.440 58.200 -0.048 0.000 1.070 437 S CB 0.363 63.526 63.200 -0.062 0.000 0.998 437 S HN 0.328 nan 8.310 nan 0.000 0.474 438 V N 6.242 126.116 119.914 -0.065 0.000 2.334 438 V HA 0.455 4.575 4.120 0.000 0.000 0.281 438 V C -0.400 175.579 176.094 -0.191 0.000 1.016 438 V CA -0.593 61.633 62.300 -0.122 0.000 0.832 438 V CB 1.411 33.252 31.823 0.029 0.000 0.999 438 V HN 0.743 nan 8.190 nan 0.000 0.439 439 V N 5.369 125.009 119.914 -0.458 0.000 2.398 439 V HA 0.421 4.541 4.120 0.000 0.000 0.286 439 V C -0.773 175.177 176.094 -0.242 0.000 1.026 439 V CA -0.879 61.132 62.300 -0.482 0.000 0.868 439 V CB 1.430 32.628 31.823 -1.041 0.000 0.982 439 V HN 0.749 nan 8.190 nan 0.000 0.443 440 Y N 4.400 124.665 120.300 -0.059 0.000 2.328 440 Y HA 0.614 5.164 4.550 0.000 0.000 0.337 440 Y C -0.193 175.799 175.900 0.154 0.000 0.966 440 Y CA -0.982 57.158 58.100 0.067 0.000 1.136 440 Y CB 1.745 40.281 38.460 0.126 0.000 1.170 440 Y HN 0.453 nan 8.280 nan 0.000 0.470 441 V N 9.007 128.667 119.914 -0.422 0.000 2.387 441 V HA 0.048 4.168 4.120 0.000 0.000 0.260 441 V C 1.178 176.952 176.094 -0.533 0.000 1.054 441 V CA 0.248 62.392 62.300 -0.261 0.000 0.967 441 V CB 0.052 31.931 31.823 0.095 0.000 1.036 441 V HN 0.928 nan 8.190 nan 0.000 0.481 442 I N 3.207 123.615 120.570 -0.270 0.000 2.546 442 I HA 0.075 4.245 4.170 0.000 0.000 0.255 442 I C 1.213 177.303 176.117 -0.045 0.000 1.163 442 I CA 0.980 62.230 61.300 -0.083 0.000 1.457 442 I CB 0.026 38.039 38.000 0.022 0.000 1.092 442 I HN 0.631 nan 8.210 nan 0.000 0.434 443 R N -0.675 119.794 120.500 -0.052 0.000 3.329 443 R HA 0.398 4.738 4.340 0.000 0.000 0.251 443 R C -0.411 175.930 176.300 0.069 0.000 1.023 443 R CA 0.194 56.288 56.100 -0.009 0.000 1.009 443 R CB 0.533 30.786 30.300 -0.078 0.000 1.250 443 R HN 0.223 nan 8.270 nan 0.000 0.518 444 G N 2.000 110.873 108.800 0.121 0.000 2.593 444 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 444 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 444 G C -1.360 173.703 174.900 0.273 0.000 1.312 444 G CA 0.141 45.365 45.100 0.206 0.000 0.896 444 G HN 1.139 nan 8.290 nan 0.000 0.574 445 N N -1.278 117.606 118.700 0.306 0.000 3.020 445 N HA 0.911 5.651 4.740 0.000 0.000 0.248 445 N C -0.569 174.856 175.510 -0.142 0.000 1.480 445 N CA 0.313 53.459 53.050 0.161 0.000 0.874 445 N CB 1.249 39.775 38.487 0.064 0.000 1.433 445 N HN 2.300 nan 8.380 nan 0.000 0.530 446 A N -0.469 122.091 122.820 -0.434 0.000 2.594 446 A HA 0.719 5.039 4.320 0.000 0.000 0.295 446 A C -1.368 175.953 177.584 -0.440 0.000 1.071 446 A CA -0.767 50.878 52.037 -0.654 0.000 0.685 446 A CB 1.662 19.715 19.000 -1.578 0.000 1.285 446 A HN 0.630 nan 8.150 nan 0.000 0.405 447 R N 1.001 121.301 120.500 -0.333 0.000 2.357 447 R HA 0.615 4.955 4.340 0.000 0.000 0.296 447 R C -1.543 174.566 176.300 -0.319 0.000 1.052 447 R CA -0.004 55.933 56.100 -0.271 0.000 0.988 447 R CB 1.054 31.247 30.300 -0.179 0.000 1.025 447 R HN 0.551 nan 8.270 nan 0.000 0.469 448 V N 4.504 124.226 119.914 -0.320 0.000 2.686 448 V HA 0.309 4.429 4.120 0.000 0.000 0.306 448 V C -0.809 175.124 176.094 -0.267 0.000 1.065 448 V CA -0.721 61.368 62.300 -0.352 0.000 0.894 448 V CB 2.191 33.672 31.823 -0.569 0.000 1.004 448 V HN 0.753 nan 8.190 nan 0.000 0.424 449 Q N 2.467 122.138 119.800 -0.214 0.000 2.356 449 Q HA 0.791 5.131 4.340 0.000 0.000 0.270 449 Q C -1.599 174.319 176.000 -0.137 0.000 1.058 449 Q CA -0.575 55.133 55.803 -0.159 0.000 0.802 449 Q CB 2.999 31.661 28.738 -0.126 0.000 1.303 449 Q HN 0.561 nan 8.270 nan 0.000 0.444 450 V N 2.922 122.781 119.914 -0.093 0.000 2.483 450 V HA 0.473 4.593 4.120 0.000 0.000 0.297 450 V C -0.875 175.221 176.094 0.003 0.000 1.027 450 V CA -0.676 61.601 62.300 -0.039 0.000 0.855 450 V CB 1.891 33.708 31.823 -0.009 0.000 0.995 450 V HN 0.514 nan 8.190 nan 0.000 0.424 451 V N 5.564 125.481 119.914 0.005 0.000 2.495 451 V HA 0.513 4.633 4.120 0.000 0.000 0.298 451 V C 0.104 176.145 176.094 -0.088 0.000 1.031 451 V CA -0.773 61.507 62.300 -0.034 0.000 0.871 451 V CB 1.958 33.734 31.823 -0.079 0.000 0.988 451 V HN 1.015 nan 8.190 nan 0.000 0.432 452 N N 4.036 122.661 118.700 -0.125 0.000 2.531 452 N HA 0.142 4.882 4.740 0.000 0.000 0.301 452 N C 1.023 176.311 175.510 -0.369 0.000 1.310 452 N CA -0.330 52.485 53.050 -0.393 0.000 0.949 452 N CB 0.228 38.641 38.487 -0.123 0.000 1.111 452 N HN 0.645 nan 8.380 nan 0.000 0.565 453 E N -0.880 119.107 120.200 -0.355 0.000 2.478 453 E HA -0.085 4.265 4.350 0.000 0.000 0.198 453 E C -0.249 176.250 176.600 -0.169 0.000 1.046 453 E CA 0.693 56.938 56.400 -0.258 0.000 0.870 453 E CB -0.502 29.069 29.700 -0.216 0.000 0.818 453 E HN 0.485 nan 8.360 nan 0.000 0.527 454 N N 0.410 119.029 118.700 -0.135 0.000 2.230 454 N HA 0.101 4.841 4.740 0.000 0.000 0.202 454 N C 1.029 176.489 175.510 -0.085 0.000 1.119 454 N CA 0.789 53.783 53.050 -0.093 0.000 0.851 454 N CB 1.142 39.589 38.487 -0.066 0.000 0.990 454 N HN 0.448 nan 8.380 nan 0.000 0.497 455 G N 0.772 109.510 108.800 -0.102 0.000 2.284 455 G HA2 -0.238 3.723 3.960 0.000 0.000 0.247 455 G HA3 -0.238 3.723 3.960 0.000 0.000 0.247 455 G C -0.342 174.518 174.900 -0.066 0.000 1.012 455 G CA -0.074 44.977 45.100 -0.083 0.000 0.618 455 G HN 0.320 nan 8.290 nan 0.000 0.521 456 D N 1.926 122.291 120.400 -0.058 0.000 2.401 456 D HA 0.480 5.120 4.640 0.000 0.000 0.254 456 D C 0.793 177.070 176.300 -0.037 0.000 1.192 456 D CA 0.858 54.833 54.000 -0.042 0.000 0.885 456 D CB 1.176 41.958 40.800 -0.031 0.000 1.147 456 D HN 0.755 nan 8.370 nan 0.000 0.478 457 A N 2.929 125.726 122.820 -0.040 0.000 2.444 457 A HA 0.231 4.551 4.320 0.000 0.000 0.273 457 A C 1.352 178.919 177.584 -0.028 0.000 1.136 457 A CA -0.357 51.656 52.037 -0.040 0.000 0.799 457 A CB -0.389 18.577 19.000 -0.056 0.000 1.081 457 A HN 0.694 nan 8.150 nan 0.000 0.509 458 I N 0.530 121.094 120.570 -0.010 0.000 3.854 458 I HA 0.396 4.566 4.170 0.000 0.000 0.312 458 I C 0.099 176.202 176.117 -0.023 0.000 1.273 458 I CA 0.012 61.309 61.300 -0.004 0.000 1.298 458 I CB 0.146 38.162 38.000 0.026 0.000 1.071 458 I HN 0.411 nan 8.210 nan 0.000 0.428 459 L N 1.779 122.977 121.223 -0.042 0.000 2.356 459 L HA 0.636 4.976 4.340 0.000 0.000 0.277 459 L C -1.777 175.029 176.870 -0.107 0.000 0.996 459 L CA -0.101 54.693 54.840 -0.078 0.000 0.822 459 L CB 1.621 43.622 42.059 -0.097 0.000 1.256 459 L HN 0.021 nan 8.230 nan 0.000 0.413 460 D N 4.455 124.790 120.400 -0.108 0.000 2.386 460 D HA 0.399 5.039 4.640 0.000 0.000 0.247 460 D C -1.479 174.747 176.300 -0.123 0.000 1.336 460 D CA 0.034 53.962 54.000 -0.120 0.000 0.976 460 D CB 1.038 41.785 40.800 -0.088 0.000 1.257 460 D HN 0.706 nan 8.370 nan 0.000 0.570 461 Q N 1.133 120.834 119.800 -0.166 0.000 2.756 461 Q HA 0.359 4.699 4.340 0.000 0.000 0.295 461 Q C -1.254 174.636 176.000 -0.183 0.000 0.903 461 Q CA -1.021 54.694 55.803 -0.146 0.000 0.768 461 Q CB 1.261 29.929 28.738 -0.118 0.000 1.472 461 Q HN 0.133 nan 8.270 nan 0.000 0.416 462 E N 0.899 121.017 120.200 -0.138 0.000 2.338 462 E HA 0.382 4.732 4.350 0.000 0.000 0.272 462 E C -0.660 175.855 176.600 -0.141 0.000 1.029 462 E CA -0.411 55.900 56.400 -0.148 0.000 0.872 462 E CB 1.425 31.073 29.700 -0.087 0.000 1.015 462 E HN 0.446 nan 8.360 nan 0.000 0.417 463 V N 1.094 120.904 119.914 -0.173 0.000 2.628 463 V HA 0.549 4.669 4.120 0.000 0.000 0.306 463 V C -0.647 175.474 176.094 0.045 0.000 1.045 463 V CA -0.852 61.397 62.300 -0.086 0.000 0.905 463 V CB 1.685 33.379 31.823 -0.215 0.000 0.997 463 V HN 0.678 nan 8.190 nan 0.000 0.436 464 Q N 1.375 121.244 119.800 0.115 0.000 2.433 464 Q HA 0.421 4.761 4.340 0.000 0.000 0.279 464 Q C -0.704 175.379 176.000 0.138 0.000 1.105 464 Q CA -0.786 55.093 55.803 0.127 0.000 0.815 464 Q CB 2.407 31.198 28.738 0.088 0.000 1.403 464 Q HN 0.894 nan 8.270 nan 0.000 0.435 465 Q N 0.113 119.981 119.800 0.113 0.000 2.431 465 Q HA -0.094 4.246 4.340 0.000 0.000 0.349 465 Q C 0.610 176.649 176.000 0.065 0.000 1.119 465 Q CA 1.766 57.603 55.803 0.056 0.000 1.065 465 Q CB -0.039 28.736 28.738 0.063 0.000 1.149 465 Q HN 0.926 nan 8.270 nan 0.000 0.403 466 G N 2.501 111.296 108.800 -0.007 0.000 2.184 466 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 466 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 466 G C -0.088 175.044 174.900 0.386 0.000 0.975 466 G CA 0.723 45.946 45.100 0.205 0.000 0.642 466 G HN 0.657 nan 8.290 nan 0.000 0.536 467 Q N -0.758 119.195 119.800 0.254 0.000 2.199 467 Q HA 0.819 5.159 4.340 0.000 0.000 0.232 467 Q C -0.054 176.185 176.000 0.398 0.000 0.969 467 Q CA -0.558 55.499 55.803 0.423 0.000 0.925 467 Q CB 1.685 30.621 28.738 0.330 0.000 1.198 467 Q HN 0.285 nan 8.270 nan 0.000 0.494 468 L N 2.039 123.509 121.223 0.412 0.000 2.410 468 L HA 0.596 4.936 4.340 0.000 0.000 0.270 468 L C -1.409 175.573 176.870 0.187 0.000 0.983 468 L CA -0.811 54.119 54.840 0.150 0.000 0.822 468 L CB 1.294 43.214 42.059 -0.231 0.000 1.285 468 L HN 0.653 nan 8.230 nan 0.000 0.409 469 F N 2.186 122.120 119.950 -0.027 0.000 2.599 469 F HA 0.711 5.238 4.527 0.000 0.000 0.311 469 F C -1.097 174.611 175.800 -0.153 0.000 1.076 469 F CA -1.115 56.829 58.000 -0.093 0.000 0.937 469 F CB 1.098 40.074 39.000 -0.041 0.000 1.282 469 F HN 0.103 nan 8.300 nan 0.000 0.460 470 I N 2.910 123.420 120.570 -0.100 0.000 2.331 470 I HA 0.437 4.607 4.170 0.000 0.000 0.292 470 I C -0.665 175.432 176.117 -0.033 0.000 0.998 470 I CA -0.744 60.451 61.300 -0.175 0.000 1.267 470 I CB 1.831 39.653 38.000 -0.297 0.000 1.386 470 I HN 0.535 nan 8.210 nan 0.000 0.476 471 V N 8.573 128.456 119.914 -0.051 0.000 2.275 471 V HA 0.342 4.462 4.120 0.000 0.000 0.272 471 V C -2.244 173.825 176.094 -0.043 0.000 1.028 471 V CA -1.840 60.446 62.300 -0.023 0.000 0.810 471 V CB 0.500 32.325 31.823 0.003 0.000 1.043 471 V HN 0.556 nan 8.190 nan 0.000 0.453 472 P HA 0.052 nan 4.420 nan 0.000 0.269 472 P C -0.007 177.348 177.300 0.092 0.000 1.215 472 P CA -0.230 62.857 63.100 -0.023 0.000 0.780 472 P CB 0.468 31.890 31.700 -0.463 0.000 0.898 473 Q N 2.252 122.139 119.800 0.145 0.000 2.398 473 Q HA -0.185 4.155 4.340 0.000 0.000 0.329 473 Q C 0.091 176.189 176.000 0.163 0.000 1.079 473 Q CA 0.871 56.655 55.803 -0.033 0.000 1.041 473 Q CB -0.320 28.237 28.738 -0.302 0.000 1.084 473 Q HN 0.390 nan 8.270 nan 0.000 0.386 474 N N 1.009 119.819 118.700 0.184 0.000 2.972 474 N HA -0.176 4.564 4.740 0.000 0.000 0.225 474 N C -1.304 174.279 175.510 0.122 0.000 0.883 474 N CA 1.290 54.453 53.050 0.188 0.000 1.010 474 N CB -1.311 37.200 38.487 0.041 0.000 1.052 474 N HN 0.630 nan 8.380 nan 0.000 0.598 475 H N 0.237 119.315 119.070 0.013 0.000 2.652 475 H HA 0.508 5.064 4.556 0.000 0.000 0.349 475 H C 1.394 176.717 175.328 -0.008 0.000 1.099 475 H CA 0.713 56.746 56.048 -0.024 0.000 1.417 475 H CB 0.392 30.142 29.762 -0.020 0.000 1.457 475 H HN 0.269 nan 8.280 nan 0.000 0.568 476 G N 1.031 109.843 108.800 0.019 0.000 2.503 476 G HA2 0.431 4.391 3.960 0.000 0.000 0.257 476 G HA3 0.431 4.391 3.960 0.000 0.000 0.257 476 G C -0.896 173.947 174.900 -0.094 0.000 1.214 476 G CA -0.312 44.781 45.100 -0.011 0.000 0.839 476 G HN 0.580 nan 8.290 nan 0.000 0.559 477 V N 2.851 122.622 119.914 -0.239 0.000 2.817 477 V HA 0.678 4.798 4.120 0.000 0.000 0.303 477 V C -1.198 174.664 176.094 -0.387 0.000 1.151 477 V CA -0.866 61.242 62.300 -0.321 0.000 0.929 477 V CB 1.625 33.208 31.823 -0.400 0.000 1.030 477 V HN 0.786 nan 8.190 nan 0.000 0.427 478 I N 5.270 125.685 120.570 -0.258 0.000 2.608 478 I HA 0.671 4.841 4.170 0.000 0.000 0.295 478 I C -0.928 175.061 176.117 -0.213 0.000 1.049 478 I CA -0.244 60.934 61.300 -0.203 0.000 1.063 478 I CB 2.103 40.026 38.000 -0.127 0.000 1.248 478 I HN 0.786 nan 8.210 nan 0.000 0.424 479 Q N 6.471 126.154 119.800 -0.195 0.000 2.305 479 Q HA 0.416 4.757 4.340 0.000 0.000 0.271 479 Q C -1.519 174.335 176.000 -0.244 0.000 1.046 479 Q CA -0.687 54.965 55.803 -0.252 0.000 0.798 479 Q CB 2.685 31.278 28.738 -0.241 0.000 1.286 479 Q HN 0.528 nan 8.270 nan 0.000 0.435 480 Q N 1.340 120.986 119.800 -0.258 0.000 2.340 480 Q HA 0.708 5.048 4.340 0.000 0.000 0.268 480 Q C -1.271 174.600 176.000 -0.215 0.000 1.031 480 Q CA -0.541 55.147 55.803 -0.192 0.000 0.804 480 Q CB 1.821 30.491 28.738 -0.113 0.000 1.286 480 Q HN 0.795 nan 8.270 nan 0.000 0.448 481 A N 2.554 125.316 122.820 -0.096 0.000 2.445 481 A HA 0.571 4.891 4.320 0.000 0.000 0.242 481 A C 0.450 178.056 177.584 0.036 0.000 1.075 481 A CA 0.483 52.537 52.037 0.029 0.000 0.777 481 A CB 0.402 19.576 19.000 0.290 0.000 1.013 481 A HN 0.875 nan 8.150 nan 0.000 0.493 482 G N -0.300 108.530 108.800 0.050 0.000 2.509 482 G HA2 0.201 4.161 3.960 0.000 0.000 0.269 482 G HA3 0.201 4.161 3.960 0.000 0.000 0.269 482 G C 0.675 175.644 174.900 0.114 0.000 1.416 482 G CA -0.263 44.870 45.100 0.055 0.000 1.052 482 G HN 0.797 nan 8.290 nan 0.000 0.542 483 N N -1.097 117.661 118.700 0.097 0.000 2.494 483 N HA -0.062 4.678 4.740 0.000 0.000 0.182 483 N C 1.517 177.109 175.510 0.136 0.000 1.076 483 N CA 0.425 53.538 53.050 0.105 0.000 0.908 483 N CB 0.292 38.824 38.487 0.075 0.000 0.967 483 N HN 0.240 nan 8.380 nan 0.000 0.449 484 Q N -0.230 119.666 119.800 0.160 0.000 2.247 484 Q HA 0.267 4.607 4.340 0.000 0.000 0.211 484 Q C 0.273 176.447 176.000 0.291 0.000 0.861 484 Q CA -0.141 55.776 55.803 0.190 0.000 0.949 484 Q CB 1.059 29.885 28.738 0.147 0.000 1.115 484 Q HN 0.341 nan 8.270 nan 0.000 0.507 485 G N 0.269 109.278 108.800 0.349 0.000 2.610 485 G HA2 -0.094 3.866 3.960 0.000 0.000 0.304 485 G HA3 -0.094 3.866 3.960 0.000 0.000 0.304 485 G C -1.403 173.816 174.900 0.532 0.000 1.309 485 G CA -0.474 44.945 45.100 0.532 0.000 0.906 485 G HN 0.191 nan 8.290 nan 0.000 0.521 486 F N 0.932 121.115 119.950 0.390 0.000 2.749 486 F HA 0.585 5.112 4.527 0.000 0.000 0.339 486 F C -0.967 175.051 175.800 0.363 0.000 1.211 486 F CA -0.781 57.413 58.000 0.323 0.000 1.099 486 F CB 1.371 40.577 39.000 0.344 0.000 1.359 486 F HN 0.620 nan 8.300 nan 0.000 0.549 487 E N 5.811 125.859 120.200 -0.253 0.000 2.199 487 E HA 0.522 4.872 4.350 0.000 0.000 0.269 487 E C -1.688 174.651 176.600 -0.436 0.000 0.899 487 E CA -0.880 55.291 56.400 -0.382 0.000 0.772 487 E CB 2.746 32.186 29.700 -0.433 0.000 1.155 487 E HN 0.533 nan 8.360 nan 0.000 0.408 488 Y N 0.217 120.280 120.300 -0.395 0.000 2.625 488 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 488 Y C -1.721 174.106 175.900 -0.122 0.000 1.123 488 Y CA -1.672 56.251 58.100 -0.295 0.000 1.046 488 Y CB 1.110 39.345 38.460 -0.374 0.000 1.299 488 Y HN 0.461 nan 8.280 nan 0.000 0.464 489 F N 2.080 121.939 119.950 -0.153 0.000 2.493 489 F HA 0.912 5.439 4.527 0.000 0.000 0.329 489 F C -1.071 174.766 175.800 0.061 0.000 1.126 489 F CA -0.976 56.864 58.000 -0.267 0.000 0.937 489 F CB 1.393 40.047 39.000 -0.577 0.000 1.146 489 F HN 0.931 nan 8.300 nan 0.000 0.442 490 A N 6.117 128.602 122.820 -0.559 0.000 2.330 490 A HA 0.663 4.983 4.320 0.000 0.000 0.327 490 A C -1.971 175.198 177.584 -0.691 0.000 1.155 490 A CA -0.531 51.267 52.037 -0.399 0.000 0.803 490 A CB 0.654 19.609 19.000 -0.074 0.000 1.208 490 A HN 0.812 nan 8.150 nan 0.000 0.477 491 F N 1.848 121.496 119.950 -0.503 0.000 2.426 491 F HA 0.666 5.193 4.527 0.000 0.000 0.348 491 F C -0.170 175.509 175.800 -0.201 0.000 1.124 491 F CA -0.415 57.391 58.000 -0.324 0.000 1.008 491 F CB 1.392 40.339 39.000 -0.089 0.000 1.139 491 F HN 0.468 nan 8.300 nan 0.000 0.452 492 K N 2.741 122.772 120.400 -0.616 0.000 2.292 492 K HA 0.296 4.616 4.320 0.000 0.000 0.257 492 K C 0.267 176.492 176.600 -0.624 0.000 0.940 492 K CA -0.459 55.559 56.287 -0.449 0.000 0.811 492 K CB 1.728 34.065 32.500 -0.271 0.000 1.120 492 K HN 0.627 nan 8.250 nan 0.000 0.428 493 T N -0.776 113.505 114.554 -0.454 0.000 3.330 493 T HA 0.183 4.533 4.350 0.000 0.000 0.249 493 T C 0.061 174.578 174.700 -0.305 0.000 0.980 493 T CA -0.285 61.501 62.100 -0.524 0.000 0.920 493 T CB -0.210 68.468 68.868 -0.317 0.000 1.065 493 T HN 0.371 nan 8.240 nan 0.000 0.588 494 E N 0.731 120.782 120.200 -0.248 0.000 2.390 494 E HA 0.330 4.680 4.350 0.000 0.000 0.277 494 E C -1.103 175.429 176.600 -0.114 0.000 0.939 494 E CA -0.911 55.407 56.400 -0.135 0.000 0.769 494 E CB 1.716 31.353 29.700 -0.105 0.000 1.251 494 E HN 0.312 nan 8.360 nan 0.000 0.450 495 E N 1.987 122.150 120.200 -0.062 0.000 2.452 495 E HA -0.019 4.331 4.350 0.000 0.000 0.261 495 E C -0.523 176.075 176.600 -0.002 0.000 0.987 495 E CA 0.272 56.650 56.400 -0.037 0.000 0.926 495 E CB 0.174 29.863 29.700 -0.018 0.000 0.934 495 E HN 0.483 nan 8.360 nan 0.000 0.452 496 N N 1.098 119.798 118.700 0.001 0.000 2.669 496 N HA -0.218 4.522 4.740 0.000 0.000 0.266 496 N C -0.977 174.618 175.510 0.141 0.000 1.024 496 N CA 0.934 54.028 53.050 0.072 0.000 0.766 496 N CB -1.262 37.278 38.487 0.087 0.000 0.898 496 N HN 0.512 nan 8.380 nan 0.000 0.548 497 A N 0.694 123.554 122.820 0.067 0.000 2.462 497 A HA 0.549 4.869 4.320 0.000 0.000 0.243 497 A C 0.358 178.041 177.584 0.165 0.000 1.076 497 A CA -0.048 52.013 52.037 0.041 0.000 0.773 497 A CB 0.115 19.074 19.000 -0.068 0.000 1.010 497 A HN 0.504 nan 8.150 nan 0.000 0.493 498 F N 0.649 120.557 119.950 -0.071 0.000 2.662 498 F HA 0.787 5.314 4.527 0.000 0.000 0.312 498 F C -0.686 175.033 175.800 -0.136 0.000 1.113 498 F CA -1.446 56.500 58.000 -0.090 0.000 0.951 498 F CB 1.272 40.225 39.000 -0.077 0.000 1.344 498 F HN 0.666 nan 8.300 nan 0.000 0.462 499 I N 0.423 120.944 120.570 -0.082 0.000 2.797 499 I HA 0.595 4.765 4.170 0.000 0.000 0.307 499 I C -1.354 174.601 176.117 -0.270 0.000 1.033 499 I CA -0.830 60.307 61.300 -0.273 0.000 1.071 499 I CB 2.075 39.889 38.000 -0.310 0.000 1.255 499 I HN 0.672 nan 8.210 nan 0.000 0.445 500 N N 3.370 121.672 118.700 -0.663 0.000 2.469 500 N HA 0.266 5.006 4.740 0.000 0.000 0.253 500 N C -0.450 174.764 175.510 -0.493 0.000 0.970 500 N CA -0.141 52.466 53.050 -0.737 0.000 0.940 500 N CB 1.547 39.078 38.487 -1.592 0.000 1.128 500 N HN 0.891 nan 8.380 nan 0.000 0.503 501 T N 0.410 114.877 114.554 -0.144 0.000 2.802 501 T HA 0.175 4.525 4.350 0.000 0.000 0.305 501 T C 0.920 175.695 174.700 0.125 0.000 1.053 501 T CA -0.264 61.863 62.100 0.046 0.000 1.058 501 T CB 0.862 69.783 68.868 0.089 0.000 0.988 501 T HN 0.215 nan 8.240 nan 0.000 0.539 502 L N 0.689 122.019 121.223 0.178 0.000 2.966 502 L HA 0.647 4.987 4.340 0.000 0.000 0.262 502 L C 0.653 177.623 176.870 0.168 0.000 1.165 502 L CA 0.069 55.046 54.840 0.229 0.000 0.978 502 L CB -0.435 41.746 42.059 0.203 0.000 1.337 502 L HN 1.101 nan 8.230 nan 0.000 0.563 503 A N -2.043 120.853 122.820 0.127 0.000 2.604 503 A HA 0.771 5.091 4.320 0.000 0.000 0.295 503 A C 0.015 177.643 177.584 0.075 0.000 1.067 503 A CA -0.030 52.057 52.037 0.084 0.000 0.683 503 A CB 1.002 20.044 19.000 0.071 0.000 1.281 503 A HN 0.501 nan 8.150 nan 0.000 0.407 504 G N 0.400 109.228 108.800 0.047 0.000 2.655 504 G HA2 -0.057 3.903 3.960 0.000 0.000 0.680 504 G HA3 -0.057 3.903 3.960 0.000 0.000 0.680 504 G C 0.276 175.192 174.900 0.028 0.000 1.302 504 G CA -0.034 45.092 45.100 0.044 0.000 0.872 504 G HN 1.057 nan 8.290 nan 0.000 0.540 505 R N -0.369 120.150 120.500 0.033 0.000 2.303 505 R HA -0.036 4.304 4.340 0.000 0.000 0.225 505 R C 1.814 178.126 176.300 0.021 0.000 1.114 505 R CA 1.789 57.908 56.100 0.031 0.000 1.007 505 R CB -0.289 30.035 30.300 0.039 0.000 0.861 505 R HN 0.873 nan 8.270 nan 0.000 0.471 506 T N -2.809 111.758 114.554 0.023 0.000 3.337 506 T HA 0.116 4.466 4.350 0.000 0.000 0.299 506 T C 0.276 174.997 174.700 0.035 0.000 0.998 506 T CA -0.569 61.543 62.100 0.020 0.000 0.948 506 T CB 0.347 69.224 68.868 0.014 0.000 1.170 506 T HN 0.055 nan 8.240 nan 0.000 0.508 507 S N 0.683 116.409 115.700 0.044 0.000 2.593 507 S HA 0.427 4.897 4.470 0.000 0.000 0.269 507 S C 0.951 175.631 174.600 0.132 0.000 1.334 507 S CA -0.818 57.440 58.200 0.097 0.000 1.015 507 S CB 0.518 63.778 63.200 0.101 0.000 0.912 507 S HN 0.246 nan 8.310 nan 0.000 0.541 508 F N 1.806 121.795 119.950 0.064 0.000 2.063 508 F HA -0.200 4.327 4.527 0.000 0.000 0.298 508 F C 1.706 177.564 175.800 0.096 0.000 1.109 508 F CA 1.825 59.898 58.000 0.123 0.000 1.212 508 F CB -0.627 38.524 39.000 0.251 0.000 0.973 508 F HN 0.588 nan 8.300 nan 0.000 0.480 509 L N -0.015 121.154 121.223 -0.091 0.000 2.042 509 L HA -0.232 4.108 4.340 0.000 0.000 0.210 509 L C 2.632 179.349 176.870 -0.254 0.000 1.076 509 L CA 1.807 56.507 54.840 -0.234 0.000 0.749 509 L CB -0.735 41.327 42.059 0.005 0.000 0.893 509 L HN 0.125 nan 8.230 nan 0.000 0.432 510 R N 0.333 120.719 120.500 -0.190 0.000 2.241 510 R HA -0.112 4.228 4.340 0.000 0.000 0.224 510 R C 1.908 178.114 176.300 -0.155 0.000 1.101 510 R CA 1.104 57.076 56.100 -0.213 0.000 0.995 510 R CB -0.068 30.126 30.300 -0.176 0.000 0.870 510 R HN 0.355 nan 8.270 nan 0.000 0.463 511 A N -0.197 122.526 122.820 -0.162 0.000 2.220 511 A HA 0.232 4.552 4.320 0.000 0.000 0.211 511 A C 0.420 177.917 177.584 -0.146 0.000 1.176 511 A CA -0.146 51.824 52.037 -0.113 0.000 0.834 511 A CB 0.222 19.183 19.000 -0.065 0.000 0.868 511 A HN 0.145 nan 8.150 nan 0.000 0.488 512 L N 1.048 122.128 121.223 -0.239 0.000 2.350 512 L HA 0.285 4.625 4.340 0.000 0.000 0.275 512 L C -2.505 174.295 176.870 -0.117 0.000 1.099 512 L CA -1.810 52.903 54.840 -0.211 0.000 0.808 512 L CB 0.812 42.679 42.059 -0.320 0.000 1.149 512 L HN 0.014 nan 8.230 nan 0.000 0.442 513 P HA 0.044 nan 4.420 nan 0.000 0.267 513 P C 0.035 177.315 177.300 -0.034 0.000 1.205 513 P CA -0.191 62.885 63.100 -0.039 0.000 0.765 513 P CB 0.558 32.240 31.700 -0.029 0.000 0.828 514 D N 2.435 122.831 120.400 -0.007 0.000 2.370 514 D HA -0.272 4.368 4.640 0.000 0.000 0.190 514 D C 1.515 177.818 176.300 0.005 0.000 1.019 514 D CA 1.823 55.831 54.000 0.013 0.000 0.869 514 D CB -0.418 40.405 40.800 0.039 0.000 0.944 514 D HN 0.612 nan 8.370 nan 0.000 0.456 515 E N -0.007 120.192 120.200 -0.002 0.000 2.204 515 E HA -0.123 4.228 4.350 0.000 0.000 0.194 515 E C 2.020 178.604 176.600 -0.027 0.000 0.989 515 E CA 0.694 57.090 56.400 -0.007 0.000 0.824 515 E CB 0.084 29.781 29.700 -0.005 0.000 0.756 515 E HN 0.195 nan 8.360 nan 0.000 0.477 516 V N 0.165 120.053 119.914 -0.043 0.000 2.548 516 V HA -0.169 3.951 4.120 0.000 0.000 0.249 516 V C 1.954 177.980 176.094 -0.113 0.000 1.055 516 V CA 1.162 63.417 62.300 -0.075 0.000 1.065 516 V CB -0.284 31.495 31.823 -0.074 0.000 0.681 516 V HN 0.327 nan 8.190 nan 0.000 0.462 517 L N 0.549 121.730 121.223 -0.070 0.000 1.970 517 L HA -0.163 4.177 4.340 0.000 0.000 0.212 517 L C 3.004 179.890 176.870 0.026 0.000 1.071 517 L CA 2.332 57.171 54.840 -0.002 0.000 0.751 517 L CB -1.216 40.892 42.059 0.082 0.000 0.889 517 L HN 0.477 nan 8.230 nan 0.000 0.432 518 A N -0.187 122.653 122.820 0.034 0.000 1.948 518 A HA -0.246 4.074 4.320 0.000 0.000 0.220 518 A C 2.029 179.616 177.584 0.005 0.000 1.177 518 A CA 2.131 54.192 52.037 0.039 0.000 0.636 518 A CB -0.610 18.407 19.000 0.030 0.000 0.815 518 A HN 0.543 nan 8.150 nan 0.000 0.449 519 N N -0.390 118.287 118.700 -0.039 0.000 2.290 519 N HA 0.005 4.745 4.740 0.000 0.000 0.179 519 N C 2.042 177.493 175.510 -0.097 0.000 1.016 519 N CA 1.106 54.125 53.050 -0.052 0.000 0.871 519 N CB -0.268 38.188 38.487 -0.051 0.000 0.987 519 N HN 0.455 nan 8.380 nan 0.000 0.431 520 A N 0.763 123.461 122.820 -0.204 0.000 1.877 520 A HA -0.141 4.179 4.320 0.000 0.000 0.216 520 A C 1.123 178.499 177.584 -0.348 0.000 1.186 520 A CA 1.340 53.153 52.037 -0.373 0.000 0.620 520 A CB -0.728 17.873 19.000 -0.665 0.000 0.822 520 A HN 0.326 nan 8.150 nan 0.000 0.443 521 Y N -0.487 119.824 120.300 0.018 0.000 2.468 521 Y HA 0.329 4.879 4.550 0.000 0.000 0.268 521 Y C 0.270 176.176 175.900 0.010 0.000 1.177 521 Y CA -0.164 57.946 58.100 0.017 0.000 1.265 521 Y CB -0.706 37.768 38.460 0.023 0.000 1.103 521 Y HN 0.457 nan 8.280 nan 0.000 0.522 522 Q N 0.889 120.745 119.800 0.092 0.000 2.439 522 Q HA -0.197 4.143 4.340 0.000 0.000 0.361 522 Q C -0.697 175.345 176.000 0.070 0.000 1.408 522 Q CA 0.854 56.693 55.803 0.060 0.000 1.052 522 Q CB -1.889 26.877 28.738 0.046 0.000 1.233 522 Q HN 0.699 nan 8.270 nan 0.000 0.347 523 I N -3.700 116.914 120.570 0.073 0.000 3.191 523 I HA 0.700 4.870 4.170 0.000 0.000 0.313 523 I C 0.191 176.339 176.117 0.052 0.000 1.193 523 I CA -1.194 60.147 61.300 0.069 0.000 0.968 523 I CB 1.981 40.039 38.000 0.096 0.000 1.262 523 I HN 0.102 nan 8.210 nan 0.000 0.456 524 S N 2.037 117.763 115.700 0.044 0.000 2.603 524 S HA 0.283 4.753 4.470 0.000 0.000 0.268 524 S C 1.308 175.933 174.600 0.042 0.000 1.317 524 S CA -0.333 57.889 58.200 0.037 0.000 1.012 524 S CB 1.257 64.475 63.200 0.030 0.000 0.926 524 S HN 0.973 nan 8.310 nan 0.000 0.539 525 R N 1.097 121.619 120.500 0.037 0.000 2.174 525 R HA -0.207 4.134 4.340 0.000 0.000 0.253 525 R C 1.409 177.738 176.300 0.049 0.000 1.165 525 R CA 1.853 57.977 56.100 0.041 0.000 0.984 525 R CB -0.900 29.419 30.300 0.032 0.000 0.873 525 R HN 0.794 nan 8.270 nan 0.000 0.456 526 E N 1.028 121.254 120.200 0.042 0.000 2.076 526 E HA -0.114 4.236 4.350 0.000 0.000 0.190 526 E C 2.098 178.730 176.600 0.053 0.000 0.979 526 E CA 0.897 57.324 56.400 0.046 0.000 0.807 526 E CB 0.017 29.738 29.700 0.034 0.000 0.761 526 E HN 0.538 nan 8.360 nan 0.000 0.454 527 Q N -0.019 119.809 119.800 0.046 0.000 2.061 527 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 527 Q C 2.170 178.200 176.000 0.049 0.000 0.984 527 Q CA 1.514 57.343 55.803 0.043 0.000 0.846 527 Q CB -0.191 28.571 28.738 0.040 0.000 0.902 527 Q HN 0.224 nan 8.270 nan 0.000 0.421 528 A N 0.969 123.826 122.820 0.061 0.000 1.940 528 A HA -0.215 4.105 4.320 0.000 0.000 0.219 528 A C 2.021 179.638 177.584 0.054 0.000 1.176 528 A CA 1.617 53.692 52.037 0.063 0.000 0.631 528 A CB -0.397 18.645 19.000 0.069 0.000 0.814 528 A HN 0.137 nan 8.150 nan 0.000 0.446 529 R N -0.705 119.853 120.500 0.095 0.000 2.235 529 R HA 0.004 4.344 4.340 0.000 0.000 0.213 529 R C 2.222 178.638 176.300 0.194 0.000 1.059 529 R CA 1.157 57.372 56.100 0.190 0.000 0.997 529 R CB -0.172 30.247 30.300 0.199 0.000 0.884 529 R HN 0.738 nan 8.270 nan 0.000 0.462 530 Q N -0.478 119.381 119.800 0.099 0.000 2.036 530 Q HA 0.002 4.342 4.340 0.000 0.000 0.195 530 Q C 1.862 177.881 176.000 0.032 0.000 0.971 530 Q CA 0.863 56.712 55.803 0.078 0.000 0.826 530 Q CB -0.020 28.748 28.738 0.052 0.000 0.896 530 Q HN 0.244 nan 8.270 nan 0.000 0.449 531 L N 1.068 122.292 121.223 0.001 0.000 2.077 531 L HA -0.392 3.948 4.340 0.000 0.000 0.231 531 L C 2.369 179.188 176.870 -0.085 0.000 1.100 531 L CA 1.904 56.723 54.840 -0.036 0.000 0.819 531 L CB -0.684 41.354 42.059 -0.034 0.000 0.913 531 L HN 0.273 nan 8.230 nan 0.000 0.446 532 K N -1.371 118.921 120.400 -0.180 0.000 2.025 532 K HA -0.151 4.169 4.320 0.000 0.000 0.207 532 K C 1.668 178.015 176.600 -0.421 0.000 1.049 532 K CA 1.667 57.684 56.287 -0.450 0.000 0.933 532 K CB -0.096 31.825 32.500 -0.965 0.000 0.714 532 K HN 0.319 nan 8.250 nan 0.000 0.438 533 Y N -0.401 119.907 120.300 0.014 0.000 2.453 533 Y HA 0.165 4.716 4.550 0.000 0.000 0.247 533 Y C 1.526 177.432 175.900 0.011 0.000 1.124 533 Y CA -0.443 57.663 58.100 0.011 0.000 1.243 533 Y CB 0.049 38.513 38.460 0.007 0.000 1.213 533 Y HN -0.021 nan 8.280 nan 0.000 0.523 534 N N 1.155 119.929 118.700 0.124 0.000 2.043 534 N HA -0.139 4.602 4.740 0.000 0.000 0.193 534 N C 0.950 176.497 175.510 0.061 0.000 1.037 534 N CA 0.954 54.051 53.050 0.079 0.000 0.851 534 N CB -0.206 38.311 38.487 0.050 0.000 1.027 534 N HN 0.044 nan 8.380 nan 0.000 0.422 535 R N 2.086 122.614 120.500 0.047 0.000 2.351 535 R HA 0.076 4.416 4.340 0.000 0.000 0.318 535 R C -0.207 176.125 176.300 0.053 0.000 1.055 535 R CA 0.347 56.473 56.100 0.044 0.000 0.968 535 R CB 0.065 30.387 30.300 0.038 0.000 0.974 535 R HN 0.080 nan 8.270 nan 0.000 0.439 536 Q N 2.847 122.676 119.800 0.049 0.000 2.225 536 Q HA 0.197 4.537 4.340 0.000 0.000 0.259 536 Q C -0.701 175.318 176.000 0.031 0.000 0.872 536 Q CA 0.131 55.964 55.803 0.050 0.000 1.042 536 Q CB 0.652 29.419 28.738 0.047 0.000 1.142 536 Q HN 0.662 nan 8.270 nan 0.000 0.463 537 E N -1.061 119.156 120.200 0.029 0.000 2.355 537 E HA 0.269 4.619 4.350 0.000 0.000 0.261 537 E C 0.795 177.413 176.600 0.030 0.000 0.943 537 E CA -0.173 56.238 56.400 0.018 0.000 0.806 537 E CB 1.426 31.133 29.700 0.011 0.000 1.286 537 E HN 0.062 nan 8.360 nan 0.000 0.424 538 T N -2.039 112.529 114.554 0.023 0.000 2.898 538 T HA 0.143 4.493 4.350 0.000 0.000 0.241 538 T C 1.469 176.203 174.700 0.057 0.000 1.024 538 T CA 0.548 62.667 62.100 0.033 0.000 1.174 538 T CB -0.055 68.823 68.868 0.017 0.000 0.873 538 T HN 0.423 nan 8.240 nan 0.000 0.422 539 I N 0.691 121.293 120.570 0.053 0.000 3.873 539 I HA 0.440 4.610 4.170 0.000 0.000 0.284 539 I C 1.264 177.466 176.117 0.142 0.000 1.186 539 I CA -0.220 61.139 61.300 0.099 0.000 1.362 539 I CB 0.149 38.177 38.000 0.047 0.000 1.432 539 I HN 0.275 nan 8.210 nan 0.000 0.454 540 A N 3.686 126.550 122.820 0.073 0.000 2.527 540 A HA 0.584 4.904 4.320 0.000 0.000 0.313 540 A C -0.218 177.439 177.584 0.121 0.000 1.410 540 A CA -0.224 51.901 52.037 0.147 0.000 1.060 540 A CB -0.679 18.250 19.000 -0.119 0.000 1.137 540 A HN 0.276 nan 8.150 nan 0.000 0.542 541 L N 2.969 124.299 121.223 0.178 0.000 2.276 541 L HA 0.362 4.702 4.340 0.000 0.000 0.286 541 L C 0.877 177.813 176.870 0.111 0.000 1.061 541 L CA -0.505 54.402 54.840 0.112 0.000 0.807 541 L CB 1.253 43.375 42.059 0.105 0.000 1.177 541 L HN 0.726 nan 8.230 nan 0.000 0.429 542 S N 1.244 116.986 115.700 0.071 0.000 2.576 542 S HA 0.273 4.743 4.470 0.000 0.000 0.276 542 S C 0.466 175.104 174.600 0.063 0.000 1.339 542 S CA -0.827 57.416 58.200 0.072 0.000 1.039 542 S CB 1.220 64.448 63.200 0.046 0.000 0.902 542 S HN 0.732 nan 8.310 nan 0.000 0.516 543 S N 0.000 115.740 115.700 0.067 0.000 2.498 543 S HA 0.000 4.470 4.470 0.000 0.000 0.327 543 S CA 0.000 58.229 58.200 0.049 0.000 1.107 543 S CB 0.000 63.231 63.200 0.051 0.000 0.593 543 S HN 0.000 nan 8.310 nan 0.000 0.517