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_B 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 0.000 174.616 174.600 0.027 0.000 1.055 27 S CA 0.000 58.214 58.200 0.023 0.000 1.107 27 S CB 0.000 63.212 63.200 0.019 0.000 0.593 28 P HA -0.188 nan 4.420 nan 0.000 0.223 28 P C 1.143 178.462 177.300 0.031 0.000 1.144 28 P CA 1.059 64.179 63.100 0.032 0.000 0.783 28 P CB 0.337 32.055 31.700 0.030 0.000 0.771 29 Q N 0.617 120.433 119.800 0.026 0.000 2.187 29 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 29 Q C 0.502 176.518 176.000 0.027 0.000 0.957 29 Q CA 1.160 56.977 55.803 0.024 0.000 0.857 29 Q CB -0.175 28.575 28.738 0.019 0.000 0.929 29 Q HN 0.356 nan 8.270 nan 0.000 0.453 30 N N 0.652 119.368 118.700 0.027 0.000 2.401 30 N HA 0.017 4.757 4.740 0.000 0.000 0.264 30 N C 0.725 176.254 175.510 0.032 0.000 1.238 30 N CA -0.148 52.919 53.050 0.028 0.000 0.889 30 N CB 0.531 39.032 38.487 0.023 0.000 1.196 30 N HN 0.237 nan 8.380 nan 0.000 0.511 31 Q N -0.668 119.153 119.800 0.035 0.000 2.541 31 Q HA -0.037 4.303 4.340 0.000 0.000 0.215 31 Q C 0.298 176.315 176.000 0.029 0.000 0.977 31 Q CA 0.972 56.795 55.803 0.034 0.000 0.934 31 Q CB -0.081 28.680 28.738 0.038 0.000 0.988 31 Q HN 0.365 nan 8.270 nan 0.000 0.521 32 c N 1.008 119.631 118.600 0.039 0.000 3.243 32 c HA 0.249 4.819 4.570 0.000 0.000 0.286 32 c C 0.230 174.354 174.090 0.058 0.000 1.373 32 c CA -0.402 55.951 56.329 0.040 0.000 1.749 32 c CB -0.136 42.417 42.510 0.072 0.000 2.313 32 c HN 0.460 nan 8.230 nan 0.000 0.644 33 Q N 1.493 121.322 119.800 0.049 0.000 2.664 33 Q HA 0.322 4.662 4.340 0.000 0.000 0.223 33 Q C -0.750 175.272 176.000 0.037 0.000 1.298 33 Q CA 0.568 56.400 55.803 0.048 0.000 0.965 33 Q CB 0.229 28.987 28.738 0.033 0.000 1.510 33 Q HN 0.602 nan 8.270 nan 0.000 0.567 34 L N 1.978 123.228 121.223 0.045 0.000 2.282 34 L HA 0.219 4.559 4.340 0.000 0.000 0.288 34 L C 1.055 177.940 176.870 0.026 0.000 1.033 34 L CA -0.264 54.590 54.840 0.024 0.000 0.807 34 L CB 1.042 43.102 42.059 0.001 0.000 1.209 34 L HN 0.568 nan 8.230 nan 0.000 0.423 35 N N 1.110 119.819 118.700 0.016 0.000 2.081 35 N HA -0.081 4.659 4.740 0.000 0.000 0.191 35 N C 0.031 175.545 175.510 0.007 0.000 1.053 35 N CA 0.859 53.916 53.050 0.011 0.000 0.846 35 N CB 0.283 38.774 38.487 0.008 0.000 1.032 35 N HN 0.603 nan 8.380 nan 0.000 0.431 36 Q N 0.286 120.088 119.800 0.004 0.000 2.445 36 Q HA 0.553 4.893 4.340 0.000 0.000 0.281 36 Q C -1.495 174.501 176.000 -0.006 0.000 1.101 36 Q CA -0.688 55.114 55.803 -0.002 0.000 0.833 36 Q CB 2.267 31.003 28.738 -0.003 0.000 1.416 36 Q HN -0.003 nan 8.270 nan 0.000 0.451 37 L N 0.948 122.164 121.223 -0.013 0.000 2.422 37 L HA 0.378 4.718 4.340 0.000 0.000 0.264 37 L C -0.895 175.970 176.870 -0.008 0.000 0.984 37 L CA -0.279 54.551 54.840 -0.016 0.000 0.819 37 L CB 2.349 44.391 42.059 -0.028 0.000 1.330 37 L HN 0.617 nan 8.230 nan 0.000 0.410 38 Q N 2.073 121.882 119.800 0.016 0.000 2.377 38 Q HA 0.795 5.136 4.340 0.000 0.000 0.271 38 Q C -0.731 175.316 176.000 0.078 0.000 1.077 38 Q CA -1.074 54.749 55.803 0.033 0.000 0.820 38 Q CB 2.445 31.216 28.738 0.055 0.000 1.347 38 Q HN 0.692 nan 8.270 nan 0.000 0.444 39 A N 2.645 125.514 122.820 0.081 0.000 2.450 39 A HA 0.409 4.729 4.320 0.000 0.000 0.255 39 A C -0.184 177.538 177.584 0.229 0.000 1.096 39 A CA 0.062 52.211 52.037 0.187 0.000 0.778 39 A CB 0.265 19.348 19.000 0.139 0.000 1.031 39 A HN 0.607 nan 8.150 nan 0.000 0.494 40 R N 1.598 122.311 120.500 0.355 0.000 2.771 40 R HA 0.348 4.689 4.340 0.000 0.000 0.274 40 R C -0.882 175.800 176.300 0.636 0.000 0.987 40 R CA -0.868 55.476 56.100 0.408 0.000 0.908 40 R CB 1.807 32.335 30.300 0.380 0.000 1.213 40 R HN 0.793 nan 8.270 nan 0.000 0.468 41 E N 2.076 122.488 120.200 0.353 0.000 2.345 41 E HA 0.264 4.614 4.350 0.000 0.000 0.259 41 E C -2.201 174.212 176.600 -0.311 0.000 1.117 41 E CA -1.854 54.643 56.400 0.162 0.000 0.913 41 E CB 0.589 30.321 29.700 0.053 0.000 1.057 41 E HN 0.222 nan 8.360 nan 0.000 0.432 42 P HA -0.046 nan 4.420 nan 0.000 0.267 42 P C -0.202 176.826 177.300 -0.454 0.000 1.200 42 P CA 0.425 62.835 63.100 -1.151 0.000 0.772 42 P CB 0.299 31.394 31.700 -1.007 0.000 0.855 43 D N -0.768 119.450 120.400 -0.303 0.000 2.571 43 D HA 0.128 4.768 4.640 0.000 0.000 0.239 43 D C -0.112 176.113 176.300 -0.125 0.000 1.267 43 D CA -0.363 53.547 54.000 -0.149 0.000 0.823 43 D CB -0.180 40.579 40.800 -0.069 0.000 1.056 43 D HN 0.162 nan 8.370 nan 0.000 0.494 44 N N -0.159 118.449 118.700 -0.153 0.000 2.636 44 N HA 0.323 5.063 4.740 0.000 0.000 0.261 44 N C -1.519 173.909 175.510 -0.137 0.000 1.195 44 N CA -0.524 52.454 53.050 -0.120 0.000 0.902 44 N CB 1.688 40.116 38.487 -0.098 0.000 1.627 44 N HN -0.077 nan 8.380 nan 0.000 0.491 45 R N 1.202 121.634 120.500 -0.114 0.000 2.803 45 R HA 0.664 5.004 4.340 0.000 0.000 0.276 45 R C -0.739 175.501 176.300 -0.100 0.000 0.978 45 R CA -0.444 55.589 56.100 -0.112 0.000 0.939 45 R CB 2.084 32.325 30.300 -0.098 0.000 1.179 45 R HN 0.433 nan 8.270 nan 0.000 0.472 46 I N 1.218 121.726 120.570 -0.103 0.000 2.498 46 I HA 0.247 4.417 4.170 0.000 0.000 0.290 46 I C -0.779 175.285 176.117 -0.089 0.000 1.032 46 I CA -0.827 60.414 61.300 -0.098 0.000 1.073 46 I CB 2.256 40.187 38.000 -0.115 0.000 1.251 46 I HN 0.437 nan 8.210 nan 0.000 0.426 47 Q N 4.707 124.461 119.800 -0.077 0.000 2.230 47 Q HA 0.831 5.171 4.340 0.000 0.000 0.253 47 Q C -1.215 174.743 176.000 -0.069 0.000 0.919 47 Q CA -0.367 55.396 55.803 -0.067 0.000 0.908 47 Q CB 1.902 30.607 28.738 -0.055 0.000 1.245 47 Q HN 0.725 nan 8.270 nan 0.000 0.437 48 A N 2.442 125.225 122.820 -0.063 0.000 2.479 48 A HA 0.374 4.694 4.320 0.000 0.000 0.296 48 A C 0.438 177.997 177.584 -0.042 0.000 1.121 48 A CA -0.076 51.926 52.037 -0.058 0.000 0.743 48 A CB 1.103 20.065 19.000 -0.063 0.000 1.323 48 A HN 1.006 nan 8.150 nan 0.000 0.415 49 E N 0.280 120.459 120.200 -0.035 0.000 2.108 49 E HA -0.214 4.136 4.350 0.000 0.000 0.203 49 E C 0.989 177.578 176.600 -0.018 0.000 1.022 49 E CA 2.251 58.637 56.400 -0.023 0.000 0.823 49 E CB -0.105 29.584 29.700 -0.017 0.000 0.744 49 E HN 0.795 nan 8.360 nan 0.000 0.456 50 A N -0.197 122.614 122.820 -0.015 0.000 2.610 50 A HA 0.573 4.893 4.320 0.000 0.000 0.291 50 A C 0.318 177.887 177.584 -0.025 0.000 1.116 50 A CA 0.227 52.257 52.037 -0.013 0.000 0.963 50 A CB 0.920 19.923 19.000 0.004 0.000 1.220 50 A HN 0.440 nan 8.150 nan 0.000 0.530 51 G N -0.805 107.972 108.800 -0.038 0.000 2.356 51 G HA2 0.464 4.424 3.960 0.000 0.000 0.281 51 G HA3 0.464 4.424 3.960 0.000 0.000 0.281 51 G C -1.572 173.289 174.900 -0.064 0.000 1.246 51 G CA 0.156 45.226 45.100 -0.050 0.000 0.889 51 G HN 0.569 nan 8.290 nan 0.000 0.486 52 Q N -0.933 118.821 119.800 -0.077 0.000 2.462 52 Q HA 0.714 5.054 4.340 0.000 0.000 0.285 52 Q C -1.882 174.058 176.000 -0.100 0.000 1.035 52 Q CA -0.866 54.887 55.803 -0.082 0.000 0.799 52 Q CB 2.421 31.118 28.738 -0.068 0.000 1.452 52 Q HN 0.573 nan 8.270 nan 0.000 0.404 53 I N 2.465 122.972 120.570 -0.105 0.000 2.499 53 I HA 0.345 4.516 4.170 0.000 0.000 0.288 53 I C -0.983 175.065 176.117 -0.114 0.000 1.048 53 I CA -0.621 60.615 61.300 -0.107 0.000 1.062 53 I CB 2.169 40.097 38.000 -0.120 0.000 1.238 53 I HN 0.642 nan 8.210 nan 0.000 0.426 54 E N 4.233 124.366 120.200 -0.113 0.000 2.207 54 E HA 0.643 4.994 4.350 0.000 0.000 0.270 54 E C -0.749 175.758 176.600 -0.155 0.000 0.927 54 E CA -0.852 55.444 56.400 -0.174 0.000 0.799 54 E CB 2.281 31.837 29.700 -0.240 0.000 1.172 54 E HN 0.601 nan 8.360 nan 0.000 0.404 55 T N -1.420 113.030 114.554 -0.173 0.000 2.909 55 T HA 0.411 4.761 4.350 0.000 0.000 0.299 55 T C -0.963 173.707 174.700 -0.050 0.000 1.073 55 T CA -0.933 61.167 62.100 -0.000 0.000 0.999 55 T CB 0.942 69.812 68.868 0.004 0.000 1.098 55 T HN 0.430 nan 8.240 nan 0.000 0.477 56 W N 1.976 123.265 121.300 -0.018 0.000 2.469 56 W HA 0.372 5.032 4.660 0.000 0.000 0.320 56 W C 0.381 176.775 176.519 -0.209 0.000 1.086 56 W CA -0.656 56.637 57.345 -0.087 0.000 1.211 56 W CB 1.639 31.014 29.460 -0.141 0.000 1.298 56 W HN 0.729 nan 8.180 nan 0.000 0.525 57 N N 2.449 121.161 118.700 0.022 0.000 2.468 57 N HA -0.048 4.692 4.740 0.000 0.000 0.265 57 N C 0.572 175.924 175.510 -0.263 0.000 1.199 57 N CA 0.056 53.025 53.050 -0.137 0.000 0.928 57 N CB 0.284 38.695 38.487 -0.127 0.000 1.059 57 N HN 0.287 nan 8.380 nan 0.000 0.467 58 F N 1.749 121.607 119.950 -0.153 0.000 2.710 58 F HA 0.298 4.825 4.527 0.000 0.000 0.298 58 F C 1.104 176.915 175.800 0.018 0.000 1.137 58 F CA -0.038 57.864 58.000 -0.164 0.000 1.444 58 F CB -0.489 38.435 39.000 -0.127 0.000 1.111 58 F HN 0.405 nan 8.300 nan 0.000 0.580 59 N N 0.074 118.530 118.700 -0.407 0.000 2.515 59 N HA -0.033 4.707 4.740 0.000 0.000 0.185 59 N C -0.034 175.481 175.510 0.008 0.000 1.109 59 N CA 0.004 52.947 53.050 -0.178 0.000 0.903 59 N CB -0.043 38.256 38.487 -0.314 0.000 0.969 59 N HN 0.461 nan 8.380 nan 0.000 0.450 60 Q N -0.460 119.399 119.800 0.098 0.000 2.337 60 Q HA 0.106 4.446 4.340 0.000 0.000 0.270 60 Q C 1.401 177.507 176.000 0.177 0.000 1.002 60 Q CA -0.037 55.868 55.803 0.170 0.000 0.888 60 Q CB 0.829 29.746 28.738 0.298 0.000 1.222 60 Q HN 0.230 nan 8.270 nan 0.000 0.400 61 G N 3.562 112.423 108.800 0.101 0.000 2.606 61 G HA2 -0.397 3.563 3.960 0.000 0.000 0.221 61 G HA3 -0.397 3.563 3.960 0.000 0.000 0.221 61 G C 0.917 175.840 174.900 0.038 0.000 1.152 61 G CA 1.652 46.789 45.100 0.063 0.000 0.765 61 G HN 0.892 nan 8.290 nan 0.000 0.595 62 D N 0.010 120.415 120.400 0.008 0.000 2.162 62 D HA -0.043 4.597 4.640 0.000 0.000 0.203 62 D C 2.072 178.282 176.300 -0.150 0.000 0.967 62 D CA 0.465 54.400 54.000 -0.109 0.000 0.840 62 D CB -0.899 39.793 40.800 -0.181 0.000 0.972 62 D HN 0.338 nan 8.370 nan 0.000 0.482 63 F N 1.189 121.147 119.950 0.013 0.000 2.126 63 F HA -0.084 4.443 4.527 0.000 0.000 0.299 63 F C 2.707 178.529 175.800 0.036 0.000 1.096 63 F CA 1.372 59.394 58.000 0.036 0.000 1.255 63 F CB -0.509 38.555 39.000 0.105 0.000 0.997 63 F HN -0.035 nan 8.300 nan 0.000 0.479 64 Q N -1.210 118.720 119.800 0.217 0.000 2.119 64 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 64 Q C 2.487 178.516 176.000 0.049 0.000 0.972 64 Q CA 1.546 57.431 55.803 0.138 0.000 0.847 64 Q CB -0.754 28.060 28.738 0.125 0.000 0.903 64 Q HN 0.562 nan 8.270 nan 0.000 0.433 65 c N 0.667 119.255 118.600 -0.020 0.000 2.413 65 c HA -0.140 4.430 4.570 0.000 0.000 0.277 65 c C 2.810 176.730 174.090 -0.284 0.000 1.228 65 c CA 1.341 57.605 56.329 -0.108 0.000 1.731 65 c CB -0.995 41.427 42.510 -0.148 0.000 2.042 65 c HN 0.594 nan 8.230 nan 0.000 0.468 66 A N -0.766 121.835 122.820 -0.366 0.000 2.121 66 A HA 0.310 4.630 4.320 0.000 0.000 0.218 66 A C 1.899 179.480 177.584 -0.006 0.000 1.154 66 A CA 1.679 53.433 52.037 -0.471 0.000 0.679 66 A CB -1.256 17.572 19.000 -0.287 0.000 0.795 66 A HN 1.859 nan 8.150 nan 0.000 0.458 67 G N -1.203 107.653 108.800 0.093 0.000 2.295 67 G HA2 -0.107 3.853 3.960 0.000 0.000 0.287 67 G HA3 -0.107 3.853 3.960 0.000 0.000 0.287 67 G C -0.094 174.979 174.900 0.288 0.000 1.055 67 G CA 0.373 45.586 45.100 0.188 0.000 0.922 67 G HN 0.997 nan 8.290 nan 0.000 0.503 68 V N -0.750 119.333 119.914 0.281 0.000 2.823 68 V HA 0.955 5.075 4.120 0.000 0.000 0.312 68 V C 0.384 176.651 176.094 0.288 0.000 1.072 68 V CA -0.345 62.136 62.300 0.303 0.000 0.937 68 V CB 2.008 34.011 31.823 0.300 0.000 1.013 68 V HN 1.385 nan 8.190 nan 0.000 0.430 69 A N 2.287 125.210 122.820 0.171 0.000 2.423 69 A HA 1.053 5.373 4.320 0.000 0.000 0.304 69 A C -0.567 177.142 177.584 0.207 0.000 1.104 69 A CA -0.261 51.822 52.037 0.076 0.000 0.757 69 A CB 1.990 20.887 19.000 -0.172 0.000 1.313 69 A HN 1.712 nan 8.150 nan 0.000 0.423 70 A N 0.402 123.343 122.820 0.202 0.000 2.515 70 A HA 0.895 5.215 4.320 0.000 0.000 0.298 70 A C -0.337 177.587 177.584 0.566 0.000 1.059 70 A CA 0.162 52.375 52.037 0.293 0.000 0.698 70 A CB 1.374 20.331 19.000 -0.072 0.000 1.289 70 A HN 2.373 nan 8.150 nan 0.000 0.404 71 S N 1.190 117.233 115.700 0.572 0.000 2.588 71 S HA 0.854 5.324 4.470 0.000 0.000 0.275 71 S C -0.880 173.970 174.600 0.417 0.000 1.130 71 S CA -0.805 57.693 58.200 0.496 0.000 0.855 71 S CB 1.938 65.351 63.200 0.355 0.000 1.116 71 S HN 1.021 nan 8.310 nan 0.000 0.472 72 R N 1.149 121.805 120.500 0.259 0.000 2.575 72 R HA 0.677 5.017 4.340 0.000 0.000 0.293 72 R C -1.648 174.670 176.300 0.029 0.000 0.983 72 R CA -0.757 55.427 56.100 0.140 0.000 0.887 72 R CB 1.463 31.850 30.300 0.145 0.000 1.184 72 R HN 0.900 nan 8.270 nan 0.000 0.445 73 I N 2.206 122.776 120.570 0.001 0.000 2.569 73 I HA 0.501 4.672 4.170 0.000 0.000 0.296 73 I C -1.299 174.786 176.117 -0.053 0.000 1.028 73 I CA -0.291 60.977 61.300 -0.054 0.000 1.082 73 I CB 2.571 40.513 38.000 -0.097 0.000 1.264 73 I HN 0.557 nan 8.210 nan 0.000 0.429 74 T N 7.673 122.187 114.554 -0.066 0.000 2.841 74 T HA 0.606 4.956 4.350 0.000 0.000 0.283 74 T C -0.455 174.208 174.700 -0.062 0.000 1.000 74 T CA -0.371 61.699 62.100 -0.051 0.000 0.977 74 T CB 1.502 70.349 68.868 -0.036 0.000 0.979 74 T HN 0.395 nan 8.240 nan 0.000 0.446 75 I N 2.819 123.359 120.570 -0.051 0.000 2.468 75 I HA 0.269 4.439 4.170 0.000 0.000 0.285 75 I C 0.150 176.236 176.117 -0.051 0.000 1.039 75 I CA -0.830 60.442 61.300 -0.048 0.000 1.074 75 I CB 1.976 39.955 38.000 -0.034 0.000 1.228 75 I HN 0.499 nan 8.210 nan 0.000 0.436 76 Q N 4.225 123.997 119.800 -0.046 0.000 2.443 76 Q HA 0.312 4.652 4.340 0.000 0.000 0.232 76 Q C 0.305 176.266 176.000 -0.066 0.000 1.026 76 Q CA -0.635 55.141 55.803 -0.044 0.000 0.924 76 Q CB 0.820 29.540 28.738 -0.030 0.000 1.256 76 Q HN 0.392 nan 8.270 nan 0.000 0.519 77 R N 1.443 121.908 120.500 -0.059 0.000 2.566 77 R HA -0.171 4.169 4.340 0.000 0.000 0.273 77 R C -0.320 175.931 176.300 -0.082 0.000 0.981 77 R CA 0.627 56.681 56.100 -0.077 0.000 1.091 77 R CB -0.093 30.184 30.300 -0.039 0.000 0.924 77 R HN 0.731 nan 8.270 nan 0.000 0.411 78 N N -0.046 118.558 118.700 -0.161 0.000 2.713 78 N HA -0.180 4.560 4.740 0.000 0.000 0.251 78 N C -0.158 175.337 175.510 -0.026 0.000 1.117 78 N CA 1.479 54.470 53.050 -0.099 0.000 0.770 78 N CB -1.007 37.526 38.487 0.077 0.000 1.137 78 N HN 0.781 nan 8.380 nan 0.000 0.566 79 G N -0.206 108.532 108.800 -0.103 0.000 2.415 79 G HA2 0.479 4.439 3.960 0.000 0.000 0.269 79 G HA3 0.479 4.439 3.960 0.000 0.000 0.269 79 G C -0.435 174.525 174.900 0.100 0.000 1.209 79 G CA -0.415 44.688 45.100 0.005 0.000 0.835 79 G HN 0.198 nan 8.290 nan 0.000 0.534 80 L N 3.058 124.402 121.223 0.201 0.000 2.345 80 L HA 0.298 4.638 4.340 0.000 0.000 0.274 80 L C -0.818 176.203 176.870 0.252 0.000 0.999 80 L CA -0.882 54.134 54.840 0.293 0.000 0.849 80 L CB 1.409 43.603 42.059 0.224 0.000 1.220 80 L HN 0.650 nan 8.230 nan 0.000 0.422 81 H N 5.405 124.571 119.070 0.160 0.000 2.878 81 H HA 0.279 4.835 4.556 0.000 0.000 0.290 81 H C -0.466 174.945 175.328 0.139 0.000 1.065 81 H CA 0.052 56.174 56.048 0.123 0.000 1.477 81 H CB 0.491 30.316 29.762 0.105 0.000 1.484 81 H HN 0.540 nan 8.280 nan 0.000 0.504 82 L N 7.288 128.591 121.223 0.134 0.000 2.467 82 L HA 0.158 4.499 4.340 0.000 0.000 0.270 82 L C -1.758 175.079 176.870 -0.055 0.000 1.205 82 L CA -1.833 53.047 54.840 0.067 0.000 0.828 82 L CB 0.227 42.369 42.059 0.137 0.000 1.101 82 L HN 0.600 nan 8.230 nan 0.000 0.479 83 P HA 0.071 nan 4.420 nan 0.000 0.268 83 P C -0.942 176.281 177.300 -0.129 0.000 1.204 83 P CA -0.032 63.036 63.100 -0.053 0.000 0.768 83 P CB 0.937 32.683 31.700 0.077 0.000 0.842 84 S N 2.002 117.499 115.700 -0.338 0.000 2.625 84 S HA 0.837 5.307 4.470 0.000 0.000 0.271 84 S C -1.381 173.160 174.600 -0.098 0.000 1.161 84 S CA -0.777 57.182 58.200 -0.402 0.000 0.820 84 S CB 1.296 63.890 63.200 -1.010 0.000 1.137 84 S HN 0.478 nan 8.310 nan 0.000 0.470 85 Y N -1.584 118.686 120.300 -0.049 0.000 2.615 85 Y HA 0.893 5.443 4.550 0.000 0.000 0.341 85 Y C -0.384 175.637 175.900 0.203 0.000 1.089 85 Y CA -0.959 57.199 58.100 0.097 0.000 1.049 85 Y CB 1.254 39.735 38.460 0.035 0.000 1.296 85 Y HN 0.870 nan 8.280 nan 0.000 0.470 86 S N 0.123 116.046 115.700 0.373 0.000 2.599 86 S HA 0.276 4.747 4.470 0.000 0.000 0.287 86 S C 0.171 174.968 174.600 0.327 0.000 1.105 86 S CA -0.552 57.852 58.200 0.340 0.000 0.899 86 S CB 0.933 64.379 63.200 0.410 0.000 1.100 86 S HN 0.920 nan 8.310 nan 0.000 0.482 87 N N 1.922 120.791 118.700 0.280 0.000 2.512 87 N HA 0.076 4.816 4.740 0.000 0.000 0.183 87 N C 0.207 175.800 175.510 0.138 0.000 1.073 87 N CA 0.528 53.691 53.050 0.187 0.000 0.911 87 N CB -0.369 38.221 38.487 0.171 0.000 0.964 87 N HN 0.562 nan 8.380 nan 0.000 0.447 88 A N 1.145 124.069 122.820 0.175 0.000 2.342 88 A HA 0.625 4.945 4.320 0.000 0.000 0.323 88 A C -2.598 175.120 177.584 0.223 0.000 1.125 88 A CA -1.735 50.413 52.037 0.185 0.000 0.785 88 A CB 1.314 20.439 19.000 0.208 0.000 1.221 88 A HN 0.039 nan 8.150 nan 0.000 0.463 89 P HA 0.223 nan 4.420 nan 0.000 0.270 89 P C -0.885 176.486 177.300 0.118 0.000 1.223 89 P CA 0.104 63.285 63.100 0.135 0.000 0.785 89 P CB 0.596 32.378 31.700 0.138 0.000 0.923 90 Q N 0.692 120.499 119.800 0.011 0.000 2.462 90 Q HA 0.621 4.961 4.340 0.000 0.000 0.285 90 Q C -2.017 173.952 176.000 -0.052 0.000 1.035 90 Q CA -0.995 54.727 55.803 -0.136 0.000 0.799 90 Q CB 1.459 29.861 28.738 -0.561 0.000 1.452 90 Q HN 0.292 nan 8.270 nan 0.000 0.404 91 L N 2.656 123.867 121.223 -0.020 0.000 2.356 91 L HA 0.590 4.930 4.340 0.000 0.000 0.277 91 L C -0.814 176.013 176.870 -0.072 0.000 0.996 91 L CA -0.886 54.005 54.840 0.084 0.000 0.822 91 L CB 1.885 44.198 42.059 0.424 0.000 1.256 91 L HN 0.631 nan 8.230 nan 0.000 0.413 92 I N 3.208 123.708 120.570 -0.117 0.000 2.355 92 I HA 0.227 4.397 4.170 0.000 0.000 0.288 92 I C -0.975 175.020 176.117 -0.203 0.000 0.999 92 I CA -0.673 60.518 61.300 -0.182 0.000 1.163 92 I CB 1.530 39.417 38.000 -0.188 0.000 1.316 92 I HN 0.439 nan 8.210 nan 0.000 0.454 93 Y N 7.655 127.659 120.300 -0.494 0.000 2.350 93 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 93 Y C -0.018 175.681 175.900 -0.335 0.000 1.006 93 Y CA -0.796 56.944 58.100 -0.600 0.000 1.166 93 Y CB 0.719 38.402 38.460 -1.294 0.000 1.168 93 Y HN 0.316 nan 8.280 nan 0.000 0.502 94 I N 8.818 128.874 120.570 -0.857 0.000 2.329 94 I HA -0.021 4.149 4.170 0.000 0.000 0.295 94 I C 1.259 176.947 176.117 -0.714 0.000 1.109 94 I CA 0.045 61.000 61.300 -0.576 0.000 1.297 94 I CB 0.316 38.082 38.000 -0.389 0.000 1.433 94 I HN 0.732 nan 8.210 nan 0.000 0.509 95 V N 5.221 124.945 119.914 -0.317 0.000 2.871 95 V HA 0.051 4.171 4.120 0.000 0.000 0.256 95 V C 0.700 176.775 176.094 -0.032 0.000 1.082 95 V CA 1.220 63.497 62.300 -0.039 0.000 1.105 95 V CB 0.041 31.996 31.823 0.220 0.000 0.713 95 V HN 0.870 nan 8.190 nan 0.000 0.473 96 Q N -1.139 118.617 119.800 -0.074 0.000 2.438 96 Q HA 0.529 4.869 4.340 0.000 0.000 0.272 96 Q C -0.400 175.563 176.000 -0.061 0.000 0.994 96 Q CA 0.124 55.900 55.803 -0.046 0.000 0.887 96 Q CB 1.855 30.590 28.738 -0.005 0.000 1.432 96 Q HN 0.900 nan 8.270 nan 0.000 0.392 97 G N 2.164 110.933 108.800 -0.051 0.000 2.526 97 G HA2 -0.093 3.867 3.960 0.000 0.000 0.250 97 G HA3 -0.093 3.867 3.960 0.000 0.000 0.250 97 G C -1.483 173.391 174.900 -0.044 0.000 1.289 97 G CA -0.693 44.381 45.100 -0.043 0.000 0.947 97 G HN 0.573 nan 8.290 nan 0.000 0.517 98 R N -0.618 119.863 120.500 -0.032 0.000 2.548 98 R HA 0.640 4.980 4.340 0.000 0.000 0.280 98 R C 0.290 176.588 176.300 -0.003 0.000 1.061 98 R CA -0.060 56.032 56.100 -0.014 0.000 0.915 98 R CB 1.869 32.171 30.300 0.005 0.000 1.210 98 R HN 1.437 nan 8.270 nan 0.000 0.442 99 G N 0.791 109.601 108.800 0.017 0.000 2.947 99 G HA2 0.634 4.594 3.960 0.000 0.000 0.293 99 G HA3 0.634 4.594 3.960 0.000 0.000 0.293 99 G C -1.585 173.377 174.900 0.103 0.000 1.243 99 G CA -0.334 44.797 45.100 0.053 0.000 0.802 99 G HN 0.293 nan 8.290 nan 0.000 0.560 100 V N 0.025 120.015 119.914 0.126 0.000 2.841 100 V HA 0.739 4.859 4.120 0.000 0.000 0.310 100 V C -1.079 174.927 176.094 -0.146 0.000 1.090 100 V CA -0.612 61.731 62.300 0.072 0.000 0.930 100 V CB 1.900 33.871 31.823 0.246 0.000 1.014 100 V HN 0.753 nan 8.190 nan 0.000 0.425 101 L N 3.251 124.282 121.223 -0.319 0.000 2.470 101 L HA 0.834 5.174 4.340 0.000 0.000 0.268 101 L C 0.515 176.955 176.870 -0.716 0.000 0.964 101 L CA 0.778 55.302 54.840 -0.527 0.000 0.839 101 L CB 1.961 43.879 42.059 -0.235 0.000 1.276 101 L HN 0.909 nan 8.230 nan 0.000 0.403 102 G N 2.959 111.059 108.800 -1.167 0.000 2.211 102 G HA2 -0.088 3.872 3.960 0.000 0.000 0.201 102 G HA3 -0.088 3.872 3.960 0.000 0.000 0.201 102 G C 0.063 174.490 174.900 -0.788 0.000 0.997 102 G CA -0.044 44.008 45.100 -1.746 0.000 0.652 102 G HN 1.082 nan 8.290 nan 0.000 0.500 103 A N 0.159 122.688 122.820 -0.486 0.000 2.301 103 A HA 0.797 5.117 4.320 0.000 0.000 0.312 103 A C -0.107 177.136 177.584 -0.568 0.000 1.182 103 A CA -0.276 51.505 52.037 -0.426 0.000 0.826 103 A CB 1.755 20.476 19.000 -0.464 0.000 1.134 103 A HN 1.042 nan 8.150 nan 0.000 0.501 104 V N 2.998 122.605 119.914 -0.512 0.000 2.357 104 V HA 0.335 4.455 4.120 0.000 0.000 0.284 104 V C -0.968 174.816 176.094 -0.517 0.000 1.018 104 V CA -0.078 61.986 62.300 -0.394 0.000 0.841 104 V CB 0.615 32.373 31.823 -0.110 0.000 0.991 104 V HN 0.710 nan 8.190 nan 0.000 0.437 105 F N 2.897 122.848 119.950 0.001 0.000 2.361 105 F HA 0.311 4.839 4.527 0.000 0.000 0.364 105 F C 1.086 176.876 175.800 -0.017 0.000 1.120 105 F CA -0.324 57.667 58.000 -0.015 0.000 1.102 105 F CB 1.560 40.552 39.000 -0.014 0.000 1.183 105 F HN 0.465 nan 8.300 nan 0.000 0.476 106 S N 3.193 118.967 115.700 0.123 0.000 2.670 106 S HA 0.302 4.772 4.470 0.000 0.000 0.308 106 S C 1.136 175.764 174.600 0.048 0.000 1.232 106 S CA 0.936 59.163 58.200 0.046 0.000 1.126 106 S CB -0.355 62.844 63.200 -0.001 0.000 0.897 106 S HN 1.153 nan 8.310 nan 0.000 0.508 107 G N 3.499 112.324 108.800 0.042 0.000 2.176 107 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 107 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 107 G C 0.393 175.324 174.900 0.051 0.000 0.979 107 G CA -0.030 45.090 45.100 0.033 0.000 0.641 107 G HN 0.888 nan 8.290 nan 0.000 0.530 108 c N 3.443 122.096 118.600 0.088 0.000 2.593 108 c HA 0.570 5.140 4.570 0.000 0.000 0.409 108 c C -0.706 173.436 174.090 0.087 0.000 1.304 108 c CA -1.023 55.366 56.329 0.100 0.000 2.007 108 c CB 0.793 43.400 42.510 0.161 0.000 2.614 108 c HN 0.495 nan 8.230 nan 0.000 0.585 109 P HA 0.185 nan 4.420 nan 0.000 0.272 109 P C -0.838 176.511 177.300 0.082 0.000 1.230 109 P CA -0.029 63.114 63.100 0.070 0.000 0.788 109 P CB 0.528 32.265 31.700 0.061 0.000 0.949 110 E N 0.246 120.493 120.200 0.079 0.000 2.129 110 E HA 0.180 4.530 4.350 0.000 0.000 0.283 110 E C 0.799 177.455 176.600 0.094 0.000 1.080 110 E CA 0.178 56.630 56.400 0.085 0.000 0.867 110 E CB -0.134 29.616 29.700 0.083 0.000 1.056 110 E HN 0.387 nan 8.360 nan 0.000 0.404 111 T N -0.265 114.370 114.554 0.135 0.000 3.044 111 T HA 0.222 4.572 4.350 0.000 0.000 0.260 111 T C 0.067 174.979 174.700 0.354 0.000 1.019 111 T CA -0.295 61.922 62.100 0.195 0.000 0.921 111 T CB 0.013 69.003 68.868 0.202 0.000 1.053 111 T HN 0.092 nan 8.240 nan 0.000 0.533 112 F N 3.939 123.830 119.950 -0.097 0.000 2.313 112 F HA 0.502 5.029 4.527 0.000 0.000 0.369 112 F C 0.314 175.958 175.800 -0.260 0.000 1.109 112 F CA -2.163 55.723 58.000 -0.190 0.000 1.132 112 F CB 0.657 39.487 39.000 -0.284 0.000 1.291 112 F HN 0.319 nan 8.300 nan 0.000 0.496 113 E N 3.110 123.289 120.200 -0.035 0.000 2.331 113 E HA 0.365 4.715 4.350 0.000 0.000 0.275 113 E C -1.248 175.336 176.600 -0.028 0.000 0.895 113 E CA -0.977 55.407 56.400 -0.026 0.000 0.753 113 E CB 2.019 31.723 29.700 0.006 0.000 1.216 113 E HN 0.571 nan 8.360 nan 0.000 0.434 114 E N 1.974 122.173 120.200 -0.002 0.000 2.398 114 E HA 0.228 4.578 4.350 0.000 0.000 0.263 114 E C -0.456 176.139 176.600 -0.008 0.000 1.046 114 E CA -0.487 55.910 56.400 -0.006 0.000 0.908 114 E CB 0.519 30.224 29.700 0.009 0.000 0.963 114 E HN 0.392 nan 8.360 nan 0.000 0.431 115 S N 1.953 117.644 115.700 -0.016 0.000 2.564 115 S HA -0.039 4.431 4.470 0.000 0.000 0.278 115 S C 0.922 175.518 174.600 -0.007 0.000 1.333 115 S CA -0.527 57.664 58.200 -0.015 0.000 1.048 115 S CB 0.831 64.019 63.200 -0.020 0.000 0.900 115 S HN 0.628 nan 8.310 nan 0.000 0.505 116 Q N 0.891 120.689 119.800 -0.004 0.000 2.451 116 Q HA 0.166 4.506 4.340 0.000 0.000 0.206 116 Q C 0.570 176.568 176.000 -0.003 0.000 0.947 116 Q CA 0.648 56.450 55.803 -0.001 0.000 0.937 116 Q CB 0.159 28.898 28.738 0.001 0.000 1.025 116 Q HN 0.622 nan 8.270 nan 0.000 0.511 186 Q N 2.000 121.808 119.800 0.013 0.000 2.364 186 Q HA 0.187 4.527 4.340 0.000 0.000 0.207 186 Q C 0.089 176.100 176.000 0.018 0.000 0.970 186 Q CA 1.133 56.943 55.803 0.013 0.000 0.888 186 Q CB 0.056 28.800 28.738 0.009 0.000 0.951 186 Q HN 0.513 nan 8.270 nan 0.000 0.469 187 L N 0.392 121.629 121.223 0.023 0.000 2.334 187 L HA 0.288 4.628 4.340 0.000 0.000 0.275 187 L C 0.012 176.911 176.870 0.048 0.000 1.036 187 L CA -1.022 53.836 54.840 0.030 0.000 0.807 187 L CB 1.103 43.177 42.059 0.024 0.000 1.231 187 L HN -0.079 nan 8.230 nan 0.000 0.438 188 D N 2.814 123.253 120.400 0.065 0.000 2.390 188 D HA 0.261 4.901 4.640 0.000 0.000 0.249 188 D C -0.511 175.856 176.300 0.112 0.000 1.144 188 D CA 0.060 54.128 54.000 0.113 0.000 0.880 188 D CB 0.616 41.508 40.800 0.153 0.000 1.182 188 D HN 0.458 nan 8.370 nan 0.000 0.451 189 R N 1.759 122.340 120.500 0.135 0.000 2.707 189 R HA 0.721 5.061 4.340 0.000 0.000 0.272 189 R C -1.159 175.248 176.300 0.178 0.000 1.011 189 R CA -0.933 55.217 56.100 0.083 0.000 0.893 189 R CB 1.556 31.886 30.300 0.051 0.000 1.233 189 R HN 0.650 nan 8.270 nan 0.000 0.464 190 H N -1.265 117.908 119.070 0.171 0.000 2.932 190 H HA 0.277 4.833 4.556 0.000 0.000 0.307 190 H C -1.258 174.151 175.328 0.136 0.000 1.391 190 H CA -1.178 54.958 56.048 0.148 0.000 1.130 190 H CB 0.896 30.759 29.762 0.169 0.000 1.836 190 H HN 0.592 nan 8.280 nan 0.000 0.522 191 Q N 0.760 120.694 119.800 0.223 0.000 2.368 191 Q HA 0.122 4.462 4.340 0.000 0.000 0.237 191 Q C -0.168 175.778 176.000 -0.091 0.000 0.987 191 Q CA -0.822 55.022 55.803 0.067 0.000 0.896 191 Q CB 1.056 29.827 28.738 0.055 0.000 1.241 191 Q HN 0.544 nan 8.270 nan 0.000 0.485 192 K N 0.837 120.971 120.400 -0.443 0.000 2.578 192 K HA -0.136 4.184 4.320 0.000 0.000 0.279 192 K C -0.787 175.493 176.600 -0.533 0.000 0.983 192 K CA 0.766 56.436 56.287 -1.027 0.000 1.078 192 K CB 0.344 32.499 32.500 -0.575 0.000 0.852 192 K HN 0.445 nan 8.250 nan 0.000 0.490 193 T N 4.221 118.453 114.554 -0.536 0.000 2.829 193 T HA 0.426 4.776 4.350 0.000 0.000 0.280 193 T C -1.044 173.651 174.700 -0.008 0.000 0.999 193 T CA -0.741 61.295 62.100 -0.107 0.000 0.983 193 T CB 0.743 69.777 68.868 0.276 0.000 0.968 193 T HN 0.588 nan 8.240 nan 0.000 0.446 194 R N 2.507 122.970 120.500 -0.062 0.000 2.562 194 R HA 0.474 4.814 4.340 0.000 0.000 0.298 194 R C -0.199 176.116 176.300 0.025 0.000 0.961 194 R CA -0.997 55.103 56.100 -0.001 0.000 0.881 194 R CB 1.575 31.847 30.300 -0.048 0.000 1.159 194 R HN 0.407 nan 8.270 nan 0.000 0.450 195 R N 3.781 124.325 120.500 0.073 0.000 2.370 195 R HA 0.199 4.539 4.340 0.000 0.000 0.309 195 R C 0.349 176.664 176.300 0.024 0.000 1.059 195 R CA -0.003 56.139 56.100 0.070 0.000 0.981 195 R CB 0.150 30.505 30.300 0.093 0.000 0.972 195 R HN 0.573 nan 8.270 nan 0.000 0.437 196 I N 0.447 121.020 120.570 0.005 0.000 2.577 196 I HA 0.622 4.792 4.170 0.000 0.000 0.305 196 I C 0.088 176.187 176.117 -0.030 0.000 0.986 196 I CA -1.099 60.183 61.300 -0.030 0.000 1.189 196 I CB 1.703 39.669 38.000 -0.057 0.000 1.355 196 I HN 0.608 nan 8.210 nan 0.000 0.476 197 R N 2.218 122.681 120.500 -0.062 0.000 2.766 197 R HA 0.408 4.748 4.340 0.000 0.000 0.270 197 R C -1.113 175.111 176.300 -0.126 0.000 1.035 197 R CA -0.910 55.149 56.100 -0.067 0.000 0.911 197 R CB 1.190 31.471 30.300 -0.033 0.000 1.243 197 R HN 0.746 nan 8.270 nan 0.000 0.460 198 E N -0.210 119.918 120.200 -0.119 0.000 2.452 198 E HA 0.136 4.486 4.350 0.000 0.000 0.261 198 E C 0.459 176.953 176.600 -0.176 0.000 0.987 198 E CA 1.979 58.279 56.400 -0.167 0.000 0.926 198 E CB 0.364 30.009 29.700 -0.092 0.000 0.934 198 E HN 0.810 nan 8.360 nan 0.000 0.452 199 G N 4.156 112.766 108.800 -0.318 0.000 2.284 199 G HA2 -0.234 3.726 3.960 0.000 0.000 0.230 199 G HA3 -0.234 3.726 3.960 0.000 0.000 0.230 199 G C -0.098 174.715 174.900 -0.145 0.000 1.021 199 G CA 0.137 45.150 45.100 -0.146 0.000 0.619 199 G HN 0.646 nan 8.290 nan 0.000 0.510 200 D N 0.685 120.951 120.400 -0.223 0.000 2.423 200 D HA 0.456 5.096 4.640 0.000 0.000 0.238 200 D C 0.599 176.816 176.300 -0.137 0.000 1.142 200 D CA 0.408 54.332 54.000 -0.127 0.000 0.884 200 D CB 1.617 42.344 40.800 -0.122 0.000 1.199 200 D HN 0.384 nan 8.370 nan 0.000 0.438 201 V N 1.414 121.343 119.914 0.025 0.000 2.628 201 V HA 0.516 4.636 4.120 0.000 0.000 0.306 201 V C -0.113 175.992 176.094 0.017 0.000 1.045 201 V CA -0.941 61.403 62.300 0.074 0.000 0.905 201 V CB 2.028 33.995 31.823 0.240 0.000 0.997 201 V HN 0.353 nan 8.190 nan 0.000 0.436 202 V N 2.895 122.793 119.914 -0.026 0.000 2.577 202 V HA 0.944 5.064 4.120 0.000 0.000 0.303 202 V C -0.042 176.020 176.094 -0.054 0.000 1.042 202 V CA -0.304 61.964 62.300 -0.054 0.000 0.872 202 V CB 1.590 33.347 31.823 -0.110 0.000 0.998 202 V HN 1.255 nan 8.190 nan 0.000 0.423 203 A N 7.794 130.603 122.820 -0.019 0.000 2.289 203 A HA 0.835 5.155 4.320 0.000 0.000 0.298 203 A C -0.549 177.010 177.584 -0.041 0.000 1.208 203 A CA -0.549 51.490 52.037 0.003 0.000 0.845 203 A CB 0.408 19.439 19.000 0.052 0.000 1.125 203 A HN 0.820 nan 8.150 nan 0.000 0.517 204 I N 4.227 124.749 120.570 -0.080 0.000 2.411 204 I HA 0.314 4.484 4.170 0.000 0.000 0.284 204 I C -2.538 173.580 176.117 0.002 0.000 1.012 204 I CA -2.566 58.672 61.300 -0.103 0.000 1.119 204 I CB 1.298 39.109 38.000 -0.315 0.000 1.261 204 I HN 0.335 nan 8.210 nan 0.000 0.448 205 P HA 0.115 nan 4.420 nan 0.000 0.269 205 P C -0.085 177.266 177.300 0.086 0.000 1.209 205 P CA -0.209 62.945 63.100 0.090 0.000 0.776 205 P CB 0.656 32.471 31.700 0.193 0.000 0.876 206 A N 2.655 125.513 122.820 0.064 0.000 2.561 206 A HA 0.367 4.687 4.320 0.000 0.000 0.234 206 A C 1.588 179.233 177.584 0.102 0.000 1.055 206 A CA 0.818 52.921 52.037 0.111 0.000 0.756 206 A CB -1.478 17.584 19.000 0.105 0.000 0.986 206 A HN 0.906 nan 8.150 nan 0.000 0.505 207 G N 0.494 109.380 108.800 0.143 0.000 2.168 207 G HA2 -0.156 3.804 3.960 0.000 0.000 0.263 207 G HA3 -0.156 3.804 3.960 0.000 0.000 0.263 207 G C 0.189 175.040 174.900 -0.081 0.000 0.977 207 G CA 0.333 45.435 45.100 0.003 0.000 0.659 207 G HN 1.460 nan 8.290 nan 0.000 0.533 208 V N 0.962 120.917 119.914 0.069 0.000 2.394 208 V HA 0.754 4.874 4.120 0.000 0.000 0.282 208 V C 0.705 176.884 176.094 0.142 0.000 1.031 208 V CA -0.178 62.145 62.300 0.039 0.000 0.881 208 V CB 1.520 33.380 31.823 0.062 0.000 0.982 208 V HN 0.990 nan 8.190 nan 0.000 0.451 209 A N 5.761 128.631 122.820 0.083 0.000 2.310 209 A HA 0.846 5.166 4.320 0.000 0.000 0.299 209 A C -0.906 176.772 177.584 0.156 0.000 1.147 209 A CA -0.304 51.841 52.037 0.180 0.000 0.818 209 A CB 0.548 19.630 19.000 0.137 0.000 1.096 209 A HN 1.108 nan 8.150 nan 0.000 0.495 210 Y N 0.014 120.289 120.300 -0.041 0.000 2.588 210 Y HA 0.800 5.350 4.550 0.000 0.000 0.343 210 Y C -1.020 174.851 175.900 -0.048 0.000 1.065 210 Y CA -2.097 55.923 58.100 -0.132 0.000 1.038 210 Y CB 0.945 39.283 38.460 -0.202 0.000 1.297 210 Y HN 0.808 nan 8.280 nan 0.000 0.467 211 W N 1.290 122.469 121.300 -0.201 0.000 2.799 211 W HA 0.863 5.523 4.660 -0.000 0.000 0.349 211 W C -1.658 174.830 176.519 -0.050 0.000 1.100 211 W CA -1.276 55.912 57.345 -0.263 0.000 1.174 211 W CB 1.402 30.755 29.460 -0.177 0.000 1.427 211 W HN 0.852 nan 8.180 nan 0.000 0.547 212 S N 0.802 116.657 115.700 0.259 0.000 2.595 212 S HA 0.696 5.166 4.470 0.000 0.000 0.281 212 S C -2.013 172.872 174.600 0.474 0.000 1.117 212 S CA -0.718 57.643 58.200 0.269 0.000 0.873 212 S CB 2.760 66.089 63.200 0.215 0.000 1.108 212 S HN 0.538 nan 8.310 nan 0.000 0.477 213 Y N 1.577 122.023 120.300 0.244 0.000 2.386 213 Y HA 0.522 5.073 4.550 0.000 0.000 0.334 213 Y C -1.026 174.966 175.900 0.154 0.000 1.002 213 Y CA -1.015 57.224 58.100 0.233 0.000 1.068 213 Y CB 1.485 40.135 38.460 0.315 0.000 1.203 213 Y HN 0.817 nan 8.280 nan 0.000 0.443 214 N N 4.529 122.974 118.700 -0.424 0.000 2.402 214 N HA 0.085 4.825 4.740 0.000 0.000 0.252 214 N C -0.191 174.924 175.510 -0.658 0.000 1.118 214 N CA 0.069 52.879 53.050 -0.399 0.000 0.945 214 N CB 0.589 38.935 38.487 -0.235 0.000 1.147 214 N HN 0.777 nan 8.380 nan 0.000 0.495 215 D N 1.322 121.548 120.400 -0.290 0.000 2.395 215 D HA 0.156 4.796 4.640 0.000 0.000 0.213 215 D C 0.777 177.075 176.300 -0.003 0.000 1.110 215 D CA -0.405 53.549 54.000 -0.078 0.000 0.835 215 D CB -0.194 40.799 40.800 0.321 0.000 0.965 215 D HN 0.412 nan 8.370 nan 0.000 0.505 216 G N 0.089 108.864 108.800 -0.042 0.000 2.557 216 G HA2 0.287 4.247 3.960 0.000 0.000 0.302 216 G HA3 0.287 4.247 3.960 0.000 0.000 0.302 216 G C 0.094 174.981 174.900 -0.022 0.000 1.311 216 G CA -0.463 44.630 45.100 -0.012 0.000 1.030 216 G HN -0.165 nan 8.290 nan 0.000 0.509 217 D N -0.864 119.531 120.400 -0.009 0.000 2.120 217 D HA 0.026 4.666 4.640 0.000 0.000 0.202 217 D C 1.641 177.931 176.300 -0.015 0.000 0.972 217 D CA 0.946 54.941 54.000 -0.008 0.000 0.837 217 D CB -0.022 40.778 40.800 0.000 0.000 0.989 217 D HN 0.632 nan 8.370 nan 0.000 0.469 218 Q N 0.714 120.504 119.800 -0.016 0.000 2.237 218 Q HA 0.277 4.617 4.340 0.000 0.000 0.219 218 Q C -0.357 175.628 176.000 -0.026 0.000 0.999 218 Q CA -0.681 55.113 55.803 -0.016 0.000 0.959 218 Q CB 0.835 29.567 28.738 -0.010 0.000 1.173 218 Q HN -0.016 nan 8.270 nan 0.000 0.527 219 E N 0.149 120.335 120.200 -0.022 0.000 2.398 219 E HA 0.122 4.472 4.350 0.000 0.000 0.263 219 E C -0.970 175.611 176.600 -0.032 0.000 1.046 219 E CA -0.308 56.075 56.400 -0.028 0.000 0.908 219 E CB 0.611 30.300 29.700 -0.019 0.000 0.963 219 E HN 0.355 nan 8.360 nan 0.000 0.431 220 L N 3.745 124.943 121.223 -0.041 0.000 2.265 220 L HA 0.272 4.612 4.340 0.000 0.000 0.289 220 L C -1.252 175.595 176.870 -0.039 0.000 1.033 220 L CA -0.450 54.364 54.840 -0.044 0.000 0.814 220 L CB 1.200 43.231 42.059 -0.046 0.000 1.203 220 L HN 0.221 nan 8.230 nan 0.000 0.423 221 V N 4.872 124.762 119.914 -0.039 0.000 2.495 221 V HA 0.892 5.012 4.120 0.000 0.000 0.298 221 V C 0.052 176.110 176.094 -0.060 0.000 1.031 221 V CA -0.375 61.907 62.300 -0.030 0.000 0.871 221 V CB 1.254 33.081 31.823 0.006 0.000 0.988 221 V HN 0.947 nan 8.190 nan 0.000 0.432 222 A N 4.242 127.027 122.820 -0.060 0.000 2.371 222 A HA 0.889 5.209 4.320 0.000 0.000 0.311 222 A C -0.888 176.642 177.584 -0.090 0.000 1.068 222 A CA -0.582 51.398 52.037 -0.095 0.000 0.744 222 A CB 1.804 20.766 19.000 -0.064 0.000 1.239 222 A HN 0.632 nan 8.150 nan 0.000 0.435 223 V N 2.869 122.684 119.914 -0.164 0.000 2.532 223 V HA 0.384 4.504 4.120 0.000 0.000 0.295 223 V C -0.424 175.576 176.094 -0.156 0.000 1.041 223 V CA -0.853 61.335 62.300 -0.187 0.000 0.926 223 V CB 1.597 33.144 31.823 -0.460 0.000 0.992 223 V HN 0.865 nan 8.190 nan 0.000 0.457 224 N N 4.679 123.335 118.700 -0.073 0.000 2.442 224 N HA 0.453 5.194 4.740 0.000 0.000 0.274 224 N C -1.583 173.795 175.510 -0.221 0.000 1.002 224 N CA -0.570 52.380 53.050 -0.166 0.000 0.910 224 N CB 2.366 40.843 38.487 -0.017 0.000 1.244 224 N HN 0.317 nan 8.380 nan 0.000 0.492 225 L N 3.010 123.967 121.223 -0.442 0.000 2.305 225 L HA 0.541 4.881 4.340 0.000 0.000 0.284 225 L C -0.613 175.875 176.870 -0.637 0.000 1.013 225 L CA -0.463 54.041 54.840 -0.560 0.000 0.819 225 L CB 0.391 41.880 42.059 -0.950 0.000 1.227 225 L HN 0.384 nan 8.230 nan 0.000 0.417 226 F N 2.062 121.873 119.950 -0.233 0.000 2.427 226 F HA 0.302 4.829 4.527 0.000 0.000 0.346 226 F C 0.878 176.715 175.800 0.061 0.000 1.120 226 F CA -0.520 57.441 58.000 -0.064 0.000 1.033 226 F CB 0.982 39.920 39.000 -0.103 0.000 1.126 226 F HN 0.404 nan 8.300 nan 0.000 0.462 227 H N 3.960 123.171 119.070 0.236 0.000 2.908 227 H HA 0.243 4.800 4.556 0.000 0.000 0.269 227 H C 0.465 175.894 175.328 0.169 0.000 1.303 227 H CA -0.367 55.851 56.048 0.283 0.000 1.341 227 H CB 0.909 30.881 29.762 0.350 0.000 1.519 227 H HN 0.599 nan 8.280 nan 0.000 0.505 228 V N 3.286 123.267 119.914 0.111 0.000 2.809 228 V HA -0.159 3.961 4.120 0.000 0.000 0.256 228 V C 1.933 177.944 176.094 -0.138 0.000 1.080 228 V CA 1.438 63.712 62.300 -0.044 0.000 1.102 228 V CB 0.138 31.915 31.823 -0.077 0.000 0.705 228 V HN 0.634 nan 8.190 nan 0.000 0.475 229 S N -0.586 114.978 115.700 -0.228 0.000 2.603 229 S HA 0.069 4.539 4.470 0.000 0.000 0.220 229 S C 1.079 175.366 174.600 -0.521 0.000 0.967 229 S CA 0.083 58.122 58.200 -0.269 0.000 0.920 229 S CB -0.162 63.008 63.200 -0.050 0.000 0.773 229 S HN 0.510 nan 8.310 nan 0.000 0.529 230 S N 1.802 117.021 115.700 -0.801 0.000 2.558 230 S HA -0.031 4.440 4.470 0.000 0.000 0.288 230 S C 0.814 175.254 174.600 -0.268 0.000 1.318 230 S CA -0.320 57.576 58.200 -0.505 0.000 1.056 230 S CB 0.282 63.362 63.200 -0.200 0.000 0.853 230 S HN 0.311 nan 8.310 nan 0.000 0.505 231 D N 2.251 122.479 120.400 -0.287 0.000 2.350 231 D HA -0.078 4.562 4.640 0.000 0.000 0.216 231 D C 1.128 177.264 176.300 -0.273 0.000 0.968 231 D CA 0.862 54.703 54.000 -0.266 0.000 0.894 231 D CB -0.107 40.521 40.800 -0.287 0.000 0.909 231 D HN 0.645 nan 8.370 nan 0.000 0.520 232 H N -0.006 119.000 119.070 -0.107 0.000 2.555 232 H HA 0.012 4.568 4.556 0.000 0.000 0.269 232 H C 0.619 175.922 175.328 -0.042 0.000 0.988 232 H CA 0.335 56.333 56.048 -0.083 0.000 1.178 232 H CB -0.017 29.673 29.762 -0.119 0.000 1.373 232 H HN 0.053 nan 8.280 nan 0.000 0.588 233 N N 1.372 120.089 118.700 0.028 0.000 2.485 233 N HA 0.009 4.749 4.740 0.000 0.000 0.243 233 N C 0.268 175.774 175.510 -0.006 0.000 0.987 233 N CA -0.066 52.994 53.050 0.017 0.000 0.940 233 N CB 0.810 39.286 38.487 -0.017 0.000 1.122 233 N HN 0.065 nan 8.380 nan 0.000 0.509 234 Q N 2.674 122.482 119.800 0.013 0.000 2.280 234 Q HA 0.227 4.567 4.340 0.000 0.000 0.201 234 Q C 0.633 176.640 176.000 0.011 0.000 0.890 234 Q CA 0.006 55.812 55.803 0.006 0.000 0.947 234 Q CB 0.624 29.369 28.738 0.013 0.000 1.081 234 Q HN 0.641 nan 8.270 nan 0.000 0.502 235 L N 0.162 121.395 121.223 0.017 0.000 2.242 235 L HA 0.085 4.425 4.340 0.000 0.000 0.202 235 L C 0.517 177.389 176.870 0.003 0.000 1.217 235 L CA 0.461 55.315 54.840 0.023 0.000 1.714 235 L CB -0.037 42.052 42.059 0.050 0.000 1.482 235 L HN 0.211 nan 8.230 nan 0.000 0.853 236 D N -3.620 116.772 120.400 -0.014 0.000 2.812 236 D HA 0.093 4.733 4.640 0.000 0.000 0.318 236 D C -0.181 176.087 176.300 -0.053 0.000 1.234 236 D CA -0.603 53.384 54.000 -0.022 0.000 0.989 236 D CB 0.263 41.058 40.800 -0.008 0.000 1.442 236 D HN -0.065 nan 8.370 nan 0.000 0.537 237 Q N -0.562 119.214 119.800 -0.039 0.000 2.491 237 Q HA 0.169 4.509 4.340 0.000 0.000 0.214 237 Q C -0.570 175.336 176.000 -0.157 0.000 0.970 237 Q CA 0.311 56.079 55.803 -0.059 0.000 0.960 237 Q CB -1.216 27.528 28.738 0.009 0.000 0.996 237 Q HN 0.374 nan 8.270 nan 0.000 0.524 238 N N 2.202 120.769 118.700 -0.221 0.000 2.438 238 N HA 0.206 4.946 4.740 0.000 0.000 0.282 238 N C -2.590 172.535 175.510 -0.642 0.000 1.037 238 N CA -1.442 51.318 53.050 -0.484 0.000 0.942 238 N CB 1.184 39.518 38.487 -0.255 0.000 1.136 238 N HN -0.033 nan 8.380 nan 0.000 0.481 239 P HA 0.126 nan 4.420 nan 0.000 0.271 239 P C -0.870 175.847 177.300 -0.971 0.000 1.218 239 P CA 0.061 62.471 63.100 -1.150 0.000 0.780 239 P CB 1.009 31.533 31.700 -1.961 0.000 0.901 240 R N 1.151 121.298 120.500 -0.588 0.000 2.795 240 R HA 0.596 4.936 4.340 0.000 0.000 0.275 240 R C -0.365 175.826 176.300 -0.182 0.000 0.981 240 R CA -0.945 54.947 56.100 -0.348 0.000 0.917 240 R CB 2.321 32.419 30.300 -0.337 0.000 1.202 240 R HN 0.346 nan 8.270 nan 0.000 0.469 241 K N 1.811 122.134 120.400 -0.129 0.000 2.426 241 K HA 0.415 4.736 4.320 0.000 0.000 0.254 241 K C -1.580 174.765 176.600 -0.425 0.000 0.936 241 K CA -0.412 55.788 56.287 -0.144 0.000 0.801 241 K CB 0.938 33.420 32.500 -0.031 0.000 1.139 241 K HN 0.288 nan 8.250 nan 0.000 0.424 242 F N 3.800 123.407 119.950 -0.571 0.000 2.388 242 F HA 0.346 4.873 4.527 0.000 0.000 0.358 242 F C -0.432 174.977 175.800 -0.651 0.000 1.122 242 F CA -0.536 57.087 58.000 -0.628 0.000 1.056 242 F CB 0.714 39.047 39.000 -1.112 0.000 1.155 242 F HN 0.396 nan 8.300 nan 0.000 0.461 243 Y N 3.227 123.451 120.300 -0.127 0.000 2.323 243 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 243 Y C 0.929 176.821 175.900 -0.013 0.000 1.092 243 Y CA -0.345 57.713 58.100 -0.070 0.000 1.150 243 Y CB 1.305 39.730 38.460 -0.057 0.000 1.200 243 Y HN 0.524 nan 8.280 nan 0.000 0.472 244 L N 2.726 124.060 121.223 0.185 0.000 2.585 244 L HA 0.424 4.764 4.340 0.000 0.000 0.226 244 L C 0.404 177.478 176.870 0.339 0.000 1.113 244 L CA 0.117 55.075 54.840 0.197 0.000 0.876 244 L CB 0.032 42.199 42.059 0.180 0.000 1.072 244 L HN 0.651 nan 8.230 nan 0.000 0.468 245 A N -1.080 121.894 122.820 0.258 0.000 2.606 245 A HA 0.705 5.025 4.320 0.000 0.000 0.293 245 A C 0.045 177.687 177.584 0.098 0.000 1.082 245 A CA 0.016 52.158 52.037 0.175 0.000 0.685 245 A CB 0.901 19.967 19.000 0.109 0.000 1.284 245 A HN 0.200 nan 8.150 nan 0.000 0.408 246 G N 0.511 109.332 108.800 0.034 0.000 2.698 246 G HA2 0.035 3.995 3.960 0.000 0.000 0.233 246 G HA3 0.035 3.995 3.960 0.000 0.000 0.233 246 G C -0.370 174.498 174.900 -0.053 0.000 1.352 246 G CA 0.165 45.247 45.100 -0.030 0.000 0.879 246 G HN 1.846 nan 8.290 nan 0.000 0.567 247 N N 1.455 120.094 118.700 -0.102 0.000 2.762 247 N HA 0.466 5.206 4.740 0.000 0.000 0.252 247 N C -2.498 172.907 175.510 -0.174 0.000 1.269 247 N CA -1.263 51.723 53.050 -0.106 0.000 0.799 247 N CB 1.802 40.247 38.487 -0.070 0.000 1.173 247 N HN 0.525 nan 8.380 nan 0.000 0.516 248 P HA 0.245 nan 4.420 nan 0.000 0.279 248 P C -0.691 176.464 177.300 -0.241 0.000 1.252 248 P CA -0.297 62.573 63.100 -0.383 0.000 0.811 248 P CB 1.659 32.847 31.700 -0.852 0.000 1.035 249 E N 1.174 121.250 120.200 -0.207 0.000 2.167 249 E HA 0.152 4.502 4.350 0.000 0.000 0.284 249 E C -0.310 176.203 176.600 -0.145 0.000 1.016 249 E CA -0.554 55.760 56.400 -0.143 0.000 0.817 249 E CB 0.174 29.802 29.700 -0.120 0.000 1.080 249 E HN 0.309 nan 8.360 nan 0.000 0.397 250 N N 2.605 121.240 118.700 -0.107 0.000 2.475 250 N HA -0.070 4.670 4.740 0.000 0.000 0.267 250 N C 0.970 176.399 175.510 -0.136 0.000 1.169 250 N CA -0.086 52.913 53.050 -0.085 0.000 0.947 250 N CB 0.695 39.157 38.487 -0.041 0.000 1.061 250 N HN 0.491 nan 8.380 nan 0.000 0.466 251 E N 2.851 122.894 120.200 -0.263 0.000 2.516 251 E HA -0.135 4.215 4.350 0.000 0.000 0.199 251 E C -0.079 176.192 176.600 -0.549 0.000 1.069 251 E CA 1.101 57.227 56.400 -0.457 0.000 0.876 251 E CB -0.134 29.224 29.700 -0.569 0.000 0.843 251 E HN 0.603 nan 8.360 nan 0.000 0.530 252 F N 1.111 121.060 119.950 -0.002 0.000 2.746 252 F HA 0.226 4.753 4.527 0.000 0.000 0.320 252 F C 0.262 176.140 175.800 0.129 0.000 1.097 252 F CA -0.731 57.313 58.000 0.074 0.000 1.195 252 F CB 0.214 39.148 39.000 -0.110 0.000 1.056 252 F HN -0.111 nan 8.300 nan 0.000 0.562 253 N N 2.272 121.069 118.700 0.161 0.000 2.767 253 N HA 0.134 4.875 4.740 0.000 0.000 0.238 253 N C 0.099 175.644 175.510 0.060 0.000 1.083 253 N CA -0.165 52.949 53.050 0.105 0.000 0.964 253 N CB 0.608 39.115 38.487 0.034 0.000 1.252 253 N HN 0.151 nan 8.380 nan 0.000 0.512 288 G N -0.437 108.356 108.800 -0.011 0.000 2.406 288 G HA2 0.195 4.155 3.960 0.000 0.000 0.680 288 G HA3 0.195 4.155 3.960 0.000 0.000 0.680 288 G C -0.510 174.377 174.900 -0.022 0.000 1.338 288 G CA 0.068 45.160 45.100 -0.012 0.000 0.941 288 G HN 0.504 nan 8.290 nan 0.000 0.633 289 N N -0.435 118.250 118.700 -0.025 0.000 2.160 289 N HA 0.182 4.922 4.740 0.000 0.000 0.226 289 N C 0.308 175.810 175.510 -0.014 0.000 1.256 289 N CA -0.006 53.022 53.050 -0.036 0.000 0.890 289 N CB 0.495 38.943 38.487 -0.064 0.000 1.116 289 N HN 0.775 nan 8.380 nan 0.000 0.517 290 N N -0.943 117.766 118.700 0.015 0.000 2.483 290 N HA 0.124 4.864 4.740 0.000 0.000 0.285 290 N C 1.011 176.515 175.510 -0.009 0.000 1.210 290 N CA -0.878 52.207 53.050 0.059 0.000 0.931 290 N CB 0.685 39.250 38.487 0.131 0.000 1.220 290 N HN -0.160 nan 8.380 nan 0.000 0.542 291 V N -0.189 119.695 119.914 -0.050 0.000 2.490 291 V HA -0.088 4.032 4.120 0.000 0.000 0.250 291 V C 1.466 177.274 176.094 -0.477 0.000 1.061 291 V CA 1.411 63.579 62.300 -0.220 0.000 1.064 291 V CB -1.186 30.562 31.823 -0.126 0.000 0.670 291 V HN 0.581 nan 8.190 nan 0.000 0.461 292 F N 2.084 121.928 119.950 -0.177 0.000 2.095 292 F HA -0.168 4.359 4.527 0.000 0.000 0.298 292 F C 2.998 178.690 175.800 -0.180 0.000 1.104 292 F CA 2.234 60.160 58.000 -0.124 0.000 1.232 292 F CB -0.775 38.265 39.000 0.067 0.000 0.987 292 F HN 0.397 nan 8.300 nan 0.000 0.475 293 S N 0.040 115.793 115.700 0.089 0.000 2.462 293 S HA -0.138 4.332 4.470 0.000 0.000 0.243 293 S C 1.994 176.571 174.600 -0.039 0.000 1.003 293 S CA 1.278 59.499 58.200 0.035 0.000 0.970 293 S CB -0.962 62.252 63.200 0.024 0.000 0.762 293 S HN 0.368 nan 8.310 nan 0.000 0.510 294 G N -0.510 108.178 108.800 -0.188 0.000 3.042 294 G HA2 0.315 4.275 3.960 0.000 0.000 0.212 294 G HA3 0.315 4.275 3.960 0.000 0.000 0.212 294 G C -0.049 174.811 174.900 -0.067 0.000 1.166 294 G CA -0.471 44.535 45.100 -0.157 0.000 0.767 294 G HN 0.424 nan 8.290 nan 0.000 0.546 295 F N 1.020 121.028 119.950 0.096 0.000 2.384 295 F HA 0.304 4.832 4.527 0.001 0.000 0.338 295 F C 0.802 176.646 175.800 0.073 0.000 1.103 295 F CA -2.344 55.709 58.000 0.089 0.000 1.157 295 F CB 0.362 39.436 39.000 0.123 0.000 1.167 295 F HN -0.084 nan 8.300 nan 0.000 0.529 296 N N 1.510 120.369 118.700 0.264 0.000 2.294 296 N HA -0.109 4.631 4.740 0.000 0.000 0.263 296 N C 0.834 176.434 175.510 0.151 0.000 1.281 296 N CA 0.462 53.605 53.050 0.154 0.000 0.846 296 N CB 0.812 39.361 38.487 0.103 0.000 1.061 296 N HN 0.669 nan 8.380 nan 0.000 0.478 297 T N 3.296 117.916 114.554 0.111 0.000 2.821 297 T HA -0.226 4.124 4.350 0.000 0.000 0.267 297 T C 1.732 176.469 174.700 0.062 0.000 1.046 297 T CA 1.477 63.631 62.100 0.091 0.000 1.139 297 T CB -0.047 68.856 68.868 0.059 0.000 0.871 297 T HN 0.686 nan 8.240 nan 0.000 0.454 298 Q N 0.857 120.687 119.800 0.049 0.000 2.049 298 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 298 Q C 2.234 178.249 176.000 0.026 0.000 0.971 298 Q CA 1.154 56.975 55.803 0.030 0.000 0.833 298 Q CB -0.630 28.123 28.738 0.024 0.000 0.896 298 Q HN 0.448 nan 8.270 nan 0.000 0.434 299 L N -0.053 121.187 121.223 0.029 0.000 1.990 299 L HA -0.212 4.128 4.340 0.000 0.000 0.213 299 L C 2.383 179.254 176.870 0.002 0.000 1.072 299 L CA 1.411 56.256 54.840 0.008 0.000 0.755 299 L CB -0.488 41.572 42.059 0.002 0.000 0.889 299 L HN 0.461 nan 8.230 nan 0.000 0.432 300 L N -0.049 121.200 121.223 0.043 0.000 2.013 300 L HA -0.218 4.122 4.340 0.000 0.000 0.212 300 L C 2.582 179.476 176.870 0.040 0.000 1.073 300 L CA 2.207 57.089 54.840 0.070 0.000 0.753 300 L CB -0.804 41.380 42.059 0.208 0.000 0.890 300 L HN 0.240 nan 8.230 nan 0.000 0.432 301 A N -1.445 121.392 122.820 0.027 0.000 1.933 301 A HA -0.249 4.072 4.320 0.000 0.000 0.218 301 A C 2.240 179.824 177.584 0.001 0.000 1.175 301 A CA 1.725 53.766 52.037 0.006 0.000 0.628 301 A CB -0.613 18.389 19.000 0.003 0.000 0.814 301 A HN 0.652 nan 8.150 nan 0.000 0.444 302 Q N -0.733 119.068 119.800 0.001 0.000 2.014 302 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 302 Q C 2.518 178.513 176.000 -0.008 0.000 0.993 302 Q CA 1.856 57.656 55.803 -0.005 0.000 0.850 302 Q CB -0.452 28.282 28.738 -0.007 0.000 0.916 302 Q HN 0.655 nan 8.270 nan 0.000 0.417 303 A N 0.657 123.468 122.820 -0.015 0.000 1.917 303 A HA -0.194 4.126 4.320 0.000 0.000 0.219 303 A C 1.903 179.486 177.584 -0.001 0.000 1.182 303 A CA 1.351 53.377 52.037 -0.018 0.000 0.633 303 A CB -0.483 18.492 19.000 -0.041 0.000 0.819 303 A HN 0.318 nan 8.150 nan 0.000 0.448 304 L N -0.799 120.428 121.223 0.007 0.000 2.418 304 L HA 0.073 4.413 4.340 0.000 0.000 0.218 304 L C 0.824 177.694 176.870 0.000 0.000 1.125 304 L CA 0.976 55.822 54.840 0.009 0.000 0.835 304 L CB -1.551 40.509 42.059 0.001 0.000 0.953 304 L HN 0.628 nan 8.230 nan 0.000 0.454 305 N N -0.257 118.441 118.700 -0.003 0.000 2.756 305 N HA -0.176 4.564 4.740 0.000 0.000 0.248 305 N C -0.479 175.027 175.510 -0.007 0.000 1.062 305 N CA 0.270 53.318 53.050 -0.004 0.000 0.696 305 N CB -0.538 37.948 38.487 -0.002 0.000 0.946 305 N HN 0.083 nan 8.380 nan 0.000 0.548 306 V N 1.353 121.261 119.914 -0.011 0.000 3.040 306 V HA 0.383 4.503 4.120 0.000 0.000 0.312 306 V C -0.266 175.819 176.094 -0.015 0.000 1.115 306 V CA -0.822 61.468 62.300 -0.017 0.000 0.998 306 V CB 2.112 33.919 31.823 -0.027 0.000 1.042 306 V HN 0.507 nan 8.190 nan 0.000 0.433 307 N N 2.078 120.767 118.700 -0.017 0.000 2.415 307 N HA 0.052 4.792 4.740 0.000 0.000 0.248 307 N C 0.619 176.120 175.510 -0.015 0.000 1.271 307 N CA 0.016 53.058 53.050 -0.014 0.000 0.913 307 N CB 0.264 38.742 38.487 -0.014 0.000 1.129 307 N HN 0.670 nan 8.380 nan 0.000 0.444 308 E N -0.010 120.185 120.200 -0.009 0.000 2.219 308 E HA -0.242 4.108 4.350 0.000 0.000 0.198 308 E C 0.685 177.278 176.600 -0.012 0.000 0.998 308 E CA 1.436 57.833 56.400 -0.006 0.000 0.818 308 E CB 0.012 29.712 29.700 0.000 0.000 0.741 308 E HN 0.698 nan 8.360 nan 0.000 0.477 309 E N -0.376 119.815 120.200 -0.016 0.000 2.076 309 E HA -0.076 4.274 4.350 0.000 0.000 0.190 309 E C 2.093 178.673 176.600 -0.033 0.000 0.979 309 E CA 1.189 57.576 56.400 -0.021 0.000 0.807 309 E CB -0.225 29.463 29.700 -0.019 0.000 0.761 309 E HN 0.037 nan 8.360 nan 0.000 0.454 310 T N 0.949 115.480 114.554 -0.038 0.000 2.665 310 T HA -0.247 4.103 4.350 0.000 0.000 0.268 310 T C 2.007 176.659 174.700 -0.080 0.000 1.035 310 T CA 1.558 63.624 62.100 -0.057 0.000 1.151 310 T CB -0.427 68.409 68.868 -0.053 0.000 0.862 310 T HN 0.306 nan 8.240 nan 0.000 0.438 311 A N 1.164 123.943 122.820 -0.067 0.000 1.933 311 A HA -0.080 4.240 4.320 0.000 0.000 0.218 311 A C 2.286 179.832 177.584 -0.063 0.000 1.175 311 A CA 1.835 53.825 52.037 -0.078 0.000 0.628 311 A CB -0.545 18.438 19.000 -0.029 0.000 0.814 311 A HN 0.357 nan 8.150 nan 0.000 0.444 312 R N 0.098 120.577 120.500 -0.035 0.000 2.105 312 R HA -0.144 4.196 4.340 0.000 0.000 0.239 312 R C 1.876 178.151 176.300 -0.041 0.000 1.135 312 R CA 1.936 58.022 56.100 -0.023 0.000 0.967 312 R CB -0.494 29.798 30.300 -0.014 0.000 0.861 312 R HN 0.719 nan 8.270 nan 0.000 0.442 313 N N -0.322 118.342 118.700 -0.060 0.000 2.104 313 N HA -0.156 4.584 4.740 0.000 0.000 0.190 313 N C 1.470 176.922 175.510 -0.096 0.000 1.024 313 N CA 1.425 54.434 53.050 -0.069 0.000 0.853 313 N CB -0.117 38.327 38.487 -0.072 0.000 1.008 313 N HN 0.146 nan 8.380 nan 0.000 0.424 314 L N 0.670 121.790 121.223 -0.171 0.000 2.079 314 L HA -0.216 4.125 4.340 0.000 0.000 0.210 314 L C 1.898 178.707 176.870 -0.101 0.000 1.081 314 L CA 1.275 55.938 54.840 -0.295 0.000 0.752 314 L CB -0.409 41.226 42.059 -0.708 0.000 0.896 314 L HN 0.307 nan 8.230 nan 0.000 0.433 315 Q N 0.071 119.852 119.800 -0.032 0.000 2.488 315 Q HA 0.018 4.359 4.340 0.000 0.000 0.211 315 Q C 1.272 177.294 176.000 0.037 0.000 0.967 315 Q CA 0.480 56.317 55.803 0.057 0.000 0.926 315 Q CB -0.060 28.713 28.738 0.059 0.000 0.992 315 Q HN 0.595 nan 8.270 nan 0.000 0.506 316 G N 2.185 110.990 108.800 0.007 0.000 2.421 316 G HA2 -0.324 3.636 3.960 0.000 0.000 0.300 316 G HA3 -0.324 3.636 3.960 0.000 0.000 0.300 316 G C 0.597 175.490 174.900 -0.012 0.000 0.974 316 G CA 0.767 45.863 45.100 -0.006 0.000 1.062 316 G HN 0.521 nan 8.290 nan 0.000 0.514 317 Q N -0.826 118.968 119.800 -0.010 0.000 2.245 317 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 317 Q C 0.758 176.748 176.000 -0.017 0.000 0.955 317 Q CA 0.696 56.493 55.803 -0.011 0.000 0.870 317 Q CB 0.231 28.966 28.738 -0.004 0.000 0.945 317 Q HN 0.504 nan 8.270 nan 0.000 0.461 318 N N 1.595 120.283 118.700 -0.019 0.000 2.806 318 N HA 0.121 4.862 4.740 0.000 0.000 0.315 318 N C -1.426 174.068 175.510 -0.026 0.000 1.738 318 N CA 0.068 53.105 53.050 -0.022 0.000 0.993 318 N CB 0.793 39.269 38.487 -0.019 0.000 1.324 318 N HN 0.121 nan 8.380 nan 0.000 0.493 319 D N 0.196 120.578 120.400 -0.030 0.000 2.408 319 D HA 0.288 4.928 4.640 0.000 0.000 0.243 319 D C 0.067 176.342 176.300 -0.041 0.000 1.075 319 D CA -0.273 53.706 54.000 -0.035 0.000 0.832 319 D CB 0.960 41.738 40.800 -0.037 0.000 1.162 319 D HN -0.058 nan 8.370 nan 0.000 0.515 320 N N 2.293 120.970 118.700 -0.039 0.000 2.184 320 N HA 0.056 4.796 4.740 0.000 0.000 0.206 320 N C 0.782 176.264 175.510 -0.046 0.000 1.151 320 N CA 0.108 53.133 53.050 -0.042 0.000 0.878 320 N CB 0.533 39.000 38.487 -0.034 0.000 1.014 320 N HN 0.336 nan 8.380 nan 0.000 0.512 321 R N 0.310 120.783 120.500 -0.046 0.000 2.313 321 R HA 0.185 4.525 4.340 0.000 0.000 0.199 321 R C 0.252 176.517 176.300 -0.058 0.000 0.958 321 R CA -0.263 55.811 56.100 -0.043 0.000 1.047 321 R CB -0.182 30.100 30.300 -0.030 0.000 0.955 321 R HN -0.043 nan 8.270 nan 0.000 0.481 322 N N 0.694 119.345 118.700 -0.082 0.000 4.307 322 N HA -0.218 4.522 4.740 0.000 0.000 0.264 322 N C 0.727 176.157 175.510 -0.133 0.000 0.892 322 N CA 1.572 54.550 53.050 -0.120 0.000 0.997 322 N CB -0.550 37.871 38.487 -0.109 0.000 0.808 322 N HN 0.347 nan 8.380 nan 0.000 0.600 323 Q N 0.498 120.196 119.800 -0.169 0.000 2.436 323 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 323 Q C 0.369 176.417 176.000 0.080 0.000 0.965 323 Q CA 1.369 57.095 55.803 -0.129 0.000 0.910 323 Q CB 0.074 28.667 28.738 -0.242 0.000 0.980 323 Q HN 0.682 nan 8.270 nan 0.000 0.491 324 I N 1.733 122.319 120.570 0.028 0.000 2.447 324 I HA 0.409 4.579 4.170 0.000 0.000 0.287 324 I C -0.607 175.530 176.117 0.033 0.000 1.023 324 I CA -1.444 59.895 61.300 0.065 0.000 1.083 324 I CB 1.622 39.626 38.000 0.007 0.000 1.245 324 I HN -0.031 nan 8.210 nan 0.000 0.434 325 I N 2.702 123.306 120.570 0.055 0.000 2.846 325 I HA 0.661 4.832 4.170 0.000 0.000 0.307 325 I C -0.474 175.673 176.117 0.051 0.000 1.053 325 I CA -0.908 60.412 61.300 0.033 0.000 1.050 325 I CB 1.628 39.640 38.000 0.019 0.000 1.239 325 I HN 0.521 nan 8.210 nan 0.000 0.439 326 Q N 2.742 122.564 119.800 0.036 0.000 2.257 326 Q HA 0.626 4.967 4.340 0.000 0.000 0.255 326 Q C -1.607 174.430 176.000 0.062 0.000 0.920 326 Q CA -0.479 55.353 55.803 0.048 0.000 0.927 326 Q CB 1.616 30.369 28.738 0.026 0.000 1.229 326 Q HN 0.684 nan 8.270 nan 0.000 0.433 327 V N 5.662 125.641 119.914 0.108 0.000 2.439 327 V HA 0.460 4.581 4.120 0.000 0.000 0.282 327 V C 0.029 176.175 176.094 0.086 0.000 1.039 327 V CA -0.565 61.799 62.300 0.108 0.000 0.913 327 V CB 1.336 33.276 31.823 0.195 0.000 0.983 327 V HN 0.778 nan 8.190 nan 0.000 0.460 328 R N 3.357 123.887 120.500 0.051 0.000 2.297 328 R HA 0.608 4.948 4.340 0.000 0.000 0.308 328 R C 0.687 177.014 176.300 0.046 0.000 1.029 328 R CA 0.366 56.492 56.100 0.042 0.000 0.929 328 R CB 1.359 31.673 30.300 0.023 0.000 1.046 328 R HN 1.080 nan 8.270 nan 0.000 0.461 329 G N 2.650 111.481 108.800 0.052 0.000 2.894 329 G HA2 -0.278 3.682 3.960 0.000 0.000 0.247 329 G HA3 -0.278 3.682 3.960 0.000 0.000 0.247 329 G C -0.673 174.280 174.900 0.088 0.000 1.442 329 G CA -0.870 44.264 45.100 0.056 0.000 0.897 329 G HN 0.663 nan 8.290 nan 0.000 0.550 330 N N -0.431 118.321 118.700 0.087 0.000 2.513 330 N HA 0.260 5.000 4.740 0.000 0.000 0.268 330 N C 0.418 175.978 175.510 0.084 0.000 1.180 330 N CA -0.364 52.763 53.050 0.127 0.000 0.948 330 N CB 1.475 40.026 38.487 0.106 0.000 1.083 330 N HN 0.619 nan 8.380 nan 0.000 0.455 331 L N 2.951 124.216 121.223 0.068 0.000 2.500 331 L HA 0.044 4.384 4.340 0.000 0.000 0.272 331 L C -0.286 176.626 176.870 0.070 0.000 1.149 331 L CA 0.341 55.132 54.840 -0.083 0.000 0.897 331 L CB -0.069 41.637 42.059 -0.588 0.000 1.178 331 L HN 0.346 nan 8.230 nan 0.000 0.473 332 D N 5.772 126.210 120.400 0.064 0.000 2.177 332 D HA 0.537 5.177 4.640 0.000 0.000 0.247 332 D C -0.530 175.884 176.300 0.191 0.000 1.063 332 D CA 0.329 54.356 54.000 0.046 0.000 0.867 332 D CB 1.209 42.011 40.800 0.005 0.000 1.168 332 D HN 0.328 nan 8.370 nan 0.000 0.445 333 F N -1.559 118.408 119.950 0.028 0.000 2.745 333 F HA 0.476 5.003 4.527 0.000 0.000 0.316 333 F C -1.025 174.938 175.800 0.273 0.000 1.155 333 F CA -1.433 56.636 58.000 0.116 0.000 0.937 333 F CB 0.356 39.326 39.000 -0.049 0.000 1.361 333 F HN -0.037 nan 8.300 nan 0.000 0.472 334 V N 1.947 122.261 119.914 0.667 0.000 2.439 334 V HA 0.348 4.468 4.120 0.000 0.000 0.271 334 V C -0.364 175.914 176.094 0.307 0.000 1.040 334 V CA 0.144 62.624 62.300 0.301 0.000 1.002 334 V CB 0.302 32.211 31.823 0.144 0.000 1.000 334 V HN 0.787 nan 8.190 nan 0.000 0.477 335 Q N 6.834 126.619 119.800 -0.025 0.000 2.271 335 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 335 Q C -2.773 173.187 176.000 -0.066 0.000 1.021 335 Q CA -1.517 54.279 55.803 -0.012 0.000 0.802 335 Q CB 2.989 31.512 28.738 -0.359 0.000 1.282 335 Q HN 0.604 nan 8.270 nan 0.000 0.431 336 P HA 0.333 nan 4.420 nan 0.000 0.278 336 P C -2.497 174.794 177.300 -0.015 0.000 1.238 336 P CA -1.050 62.006 63.100 -0.073 0.000 0.794 336 P CB 0.019 31.665 31.700 -0.090 0.000 0.955 337 P HA 0.004 nan 4.420 nan 0.000 0.267 337 P C 0.049 177.360 177.300 0.019 0.000 1.195 337 P CA 0.209 63.304 63.100 -0.007 0.000 0.773 337 P CB 0.786 32.478 31.700 -0.014 0.000 0.837 338 R N 0.617 121.133 120.500 0.026 0.000 2.457 338 R HA 0.425 4.765 4.340 0.000 0.000 0.284 338 R C 1.017 177.335 176.300 0.030 0.000 1.024 338 R CA 0.469 56.592 56.100 0.039 0.000 1.025 338 R CB 0.427 30.755 30.300 0.046 0.000 1.063 338 R HN 0.788 nan 8.270 nan 0.000 0.493 339 G N 1.258 110.080 108.800 0.037 0.000 2.602 339 G HA2 -0.478 3.482 3.960 0.000 0.000 0.306 339 G HA3 -0.478 3.482 3.960 0.000 0.000 0.306 339 G C 0.695 175.609 174.900 0.022 0.000 1.301 339 G CA 0.970 46.090 45.100 0.034 0.000 0.974 339 G HN 0.805 nan 8.290 nan 0.000 0.547 340 R N -0.543 119.969 120.500 0.020 0.000 2.236 340 R HA 0.209 4.549 4.340 0.000 0.000 0.208 340 R C 2.537 178.856 176.300 0.032 0.000 1.036 340 R CA 2.197 58.311 56.100 0.024 0.000 1.001 340 R CB -0.878 29.433 30.300 0.018 0.000 0.896 340 R HN 0.779 nan 8.270 nan 0.000 0.464 341 Q N -0.505 119.313 119.800 0.031 0.000 2.167 341 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 341 Q C 1.845 177.884 176.000 0.066 0.000 0.970 341 Q CA 1.630 57.457 55.803 0.040 0.000 0.855 341 Q CB 0.096 28.850 28.738 0.026 0.000 0.911 341 Q HN 0.653 nan 8.270 nan 0.000 0.438 342 E N 0.698 120.936 120.200 0.063 0.000 2.152 342 E HA -0.141 4.209 4.350 0.000 0.000 0.192 342 E C 1.745 178.407 176.600 0.104 0.000 0.983 342 E CA 0.887 57.346 56.400 0.097 0.000 0.818 342 E CB 0.041 29.785 29.700 0.074 0.000 0.758 342 E HN 0.134 nan 8.360 nan 0.000 0.467 343 R N 0.177 120.716 120.500 0.065 0.000 2.073 343 R HA -0.179 4.162 4.340 0.000 0.000 0.234 343 R C 2.107 178.431 176.300 0.041 0.000 1.134 343 R CA 1.762 57.890 56.100 0.046 0.000 0.952 343 R CB -0.210 30.110 30.300 0.033 0.000 0.850 343 R HN 0.092 nan 8.270 nan 0.000 0.433 344 E N -0.551 119.678 120.200 0.049 0.000 2.065 344 E HA -0.296 4.055 4.350 0.000 0.000 0.201 344 E C 1.794 178.431 176.600 0.061 0.000 1.016 344 E CA 2.202 58.631 56.400 0.048 0.000 0.818 344 E CB -0.263 29.468 29.700 0.052 0.000 0.749 344 E HN 0.465 nan 8.360 nan 0.000 0.453 345 H N -0.132 118.943 119.070 0.008 0.000 2.290 345 H HA -0.091 4.466 4.556 0.000 0.000 0.298 345 H C 1.978 177.311 175.328 0.008 0.000 1.087 345 H CA 2.212 58.264 56.048 0.008 0.000 1.291 345 H CB -0.170 29.597 29.762 0.008 0.000 1.369 345 H HN 0.140 nan 8.280 nan 0.000 0.492 346 E N 0.211 120.336 120.200 -0.124 0.000 2.085 346 E HA -0.177 4.173 4.350 0.000 0.000 0.194 346 E C 2.266 178.789 176.600 -0.127 0.000 0.994 346 E CA 1.762 58.069 56.400 -0.155 0.000 0.801 346 E CB -0.017 29.665 29.700 -0.030 0.000 0.743 346 E HN 0.670 nan 8.360 nan 0.000 0.453 347 E N -0.255 119.904 120.200 -0.068 0.000 2.077 347 E HA -0.202 4.149 4.350 0.000 0.000 0.193 347 E C 2.194 178.760 176.600 -0.056 0.000 0.989 347 E CA 0.774 57.147 56.400 -0.045 0.000 0.800 347 E CB -0.104 29.586 29.700 -0.016 0.000 0.746 347 E HN 0.110 nan 8.360 nan 0.000 0.452 348 R N 0.878 121.337 120.500 -0.069 0.000 2.081 348 R HA -0.183 4.157 4.340 0.000 0.000 0.235 348 R C 2.289 178.536 176.300 -0.088 0.000 1.131 348 R CA 1.375 57.439 56.100 -0.060 0.000 0.960 348 R CB 0.040 30.319 30.300 -0.037 0.000 0.856 348 R HN 0.177 nan 8.270 nan 0.000 0.436 349 Q N 0.195 119.892 119.800 -0.171 0.000 2.077 349 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 349 Q C 2.110 178.068 176.000 -0.072 0.000 0.989 349 Q CA 1.508 57.221 55.803 -0.150 0.000 0.853 349 Q CB -0.259 28.343 28.738 -0.225 0.000 0.907 349 Q HN 0.499 nan 8.270 nan 0.000 0.418 350 Q N 0.591 120.352 119.800 -0.065 0.000 2.050 350 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 350 Q C 1.990 177.985 176.000 -0.008 0.000 0.980 350 Q CA 1.787 57.572 55.803 -0.030 0.000 0.840 350 Q CB -0.175 28.547 28.738 -0.028 0.000 0.898 350 Q HN 0.684 nan 8.270 nan 0.000 0.424 351 E N 0.357 120.551 120.200 -0.011 0.000 2.204 351 E HA -0.177 4.174 4.350 0.000 0.000 0.194 351 E C 1.839 178.446 176.600 0.012 0.000 0.989 351 E CA 0.944 57.345 56.400 0.003 0.000 0.824 351 E CB -0.215 29.485 29.700 0.000 0.000 0.756 351 E HN 0.323 nan 8.360 nan 0.000 0.477 352 Q N 0.247 120.050 119.800 0.005 0.000 2.172 352 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 352 Q C 2.154 178.183 176.000 0.048 0.000 0.964 352 Q CA 0.983 56.794 55.803 0.014 0.000 0.855 352 Q CB -0.014 28.722 28.738 -0.004 0.000 0.918 352 Q HN 0.360 nan 8.270 nan 0.000 0.444 353 L N 0.027 121.285 121.223 0.058 0.000 2.109 353 L HA -0.200 4.140 4.340 0.000 0.000 0.207 353 L C 2.401 179.353 176.870 0.137 0.000 1.086 353 L CA 0.896 55.805 54.840 0.114 0.000 0.760 353 L CB -0.033 42.071 42.059 0.074 0.000 0.910 353 L HN 0.172 nan 8.230 nan 0.000 0.437 354 Q N -0.396 119.453 119.800 0.082 0.000 2.123 354 Q HA -0.223 4.117 4.340 0.000 0.000 0.199 354 Q C 2.101 178.148 176.000 0.078 0.000 0.966 354 Q CA 1.385 57.233 55.803 0.076 0.000 0.845 354 Q CB -0.073 28.692 28.738 0.045 0.000 0.907 354 Q HN 0.303 nan 8.270 nan 0.000 0.439 355 Q N 0.177 120.011 119.800 0.056 0.000 2.226 355 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 355 Q C 1.655 177.672 176.000 0.029 0.000 0.975 355 Q CA 1.799 57.623 55.803 0.034 0.000 0.866 355 Q CB -0.035 28.713 28.738 0.017 0.000 0.915 355 Q HN 0.525 nan 8.270 nan 0.000 0.440 356 E N -0.580 119.668 120.200 0.080 0.000 2.122 356 E HA -0.060 4.290 4.350 0.000 0.000 0.190 356 E C 1.388 178.090 176.600 0.169 0.000 0.977 356 E CA 0.243 56.676 56.400 0.055 0.000 0.820 356 E CB 0.117 29.919 29.700 0.170 0.000 0.770 356 E HN 0.247 nan 8.360 nan 0.000 0.462 357 R N 0.238 120.962 120.500 0.373 0.000 2.357 357 R HA -0.026 4.314 4.340 0.000 0.000 0.202 357 R C 1.820 178.231 176.300 0.185 0.000 1.047 357 R CA 0.349 56.678 56.100 0.381 0.000 1.034 357 R CB 0.158 30.605 30.300 0.247 0.000 0.875 357 R HN 0.188 nan 8.270 nan 0.000 0.473 358 Q N -0.160 119.697 119.800 0.094 0.000 2.297 358 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 358 Q C 0.230 176.225 176.000 -0.007 0.000 0.931 358 Q CA 1.046 56.874 55.803 0.041 0.000 0.885 358 Q CB 0.600 29.351 28.738 0.022 0.000 0.991 358 Q HN 0.287 nan 8.270 nan 0.000 0.498 369 L N 2.570 123.834 121.223 0.068 0.000 2.043 369 L HA -0.055 4.285 4.340 0.000 0.000 0.212 369 L C 3.059 179.971 176.870 0.070 0.000 1.075 369 L CA 2.800 57.707 54.840 0.111 0.000 0.752 369 L CB -0.890 41.236 42.059 0.112 0.000 0.891 369 L HN 0.734 nan 8.230 nan 0.000 0.432 370 E N -0.142 120.089 120.200 0.052 0.000 2.171 370 E HA -0.272 4.079 4.350 0.000 0.000 0.197 370 E C 1.585 178.198 176.600 0.021 0.000 0.997 370 E CA 1.862 58.290 56.400 0.047 0.000 0.810 370 E CB -0.491 29.242 29.700 0.055 0.000 0.738 370 E HN 0.661 nan 8.360 nan 0.000 0.467 371 E N 0.447 120.645 120.200 -0.004 0.000 2.340 371 E HA -0.004 4.346 4.350 0.000 0.000 0.194 371 E C 1.722 178.268 176.600 -0.092 0.000 0.996 371 E CA 1.228 57.608 56.400 -0.032 0.000 0.869 371 E CB 0.296 29.977 29.700 -0.032 0.000 0.835 371 E HN 0.547 nan 8.360 nan 0.000 0.493 372 T N -1.484 112.986 114.554 -0.139 0.000 3.274 372 T HA 0.065 4.415 4.350 0.000 0.000 0.186 372 T C 1.557 176.057 174.700 -0.334 0.000 0.799 372 T CA -0.248 61.661 62.100 -0.319 0.000 1.611 372 T CB -0.876 67.688 68.868 -0.507 0.000 2.155 372 T HN -0.033 nan 8.240 nan 0.000 0.427 373 F N 1.379 121.254 119.950 -0.125 0.000 2.216 373 F HA 0.036 4.564 4.527 0.000 0.000 0.300 373 F C 2.888 178.521 175.800 -0.278 0.000 1.085 373 F CA 0.592 58.475 58.000 -0.196 0.000 1.326 373 F CB -0.810 38.083 39.000 -0.179 0.000 1.027 373 F HN 0.341 nan 8.300 nan 0.000 0.497 374 c N -0.496 118.096 118.600 -0.014 0.000 2.448 374 c HA -0.024 4.546 4.570 0.000 0.000 0.280 374 c C 1.853 175.885 174.090 -0.097 0.000 1.398 374 c CA 0.969 57.260 56.329 -0.064 0.000 1.774 374 c CB -1.450 41.092 42.510 0.053 0.000 1.888 374 c HN 0.420 nan 8.230 nan 0.000 0.519 375 S N 1.072 116.714 115.700 -0.097 0.000 2.457 375 S HA 0.431 4.901 4.470 0.000 0.000 0.237 375 S C -0.084 174.456 174.600 -0.100 0.000 1.213 375 S CA -0.551 57.616 58.200 -0.055 0.000 1.218 375 S CB -0.711 62.486 63.200 -0.004 0.000 0.922 375 S HN 0.618 nan 8.310 nan 0.000 0.488 376 L N -0.625 120.479 121.223 -0.199 0.000 2.464 376 L HA 0.537 4.877 4.340 0.000 0.000 0.264 376 L C 0.254 177.079 176.870 -0.074 0.000 1.199 376 L CA -0.980 53.761 54.840 -0.165 0.000 0.818 376 L CB 0.458 42.378 42.059 -0.232 0.000 1.102 376 L HN 0.190 nan 8.230 nan 0.000 0.473 377 R N 1.333 121.808 120.500 -0.043 0.000 2.308 377 R HA 0.328 4.668 4.340 0.000 0.000 0.305 377 R C 0.150 176.461 176.300 0.018 0.000 1.053 377 R CA -0.487 55.612 56.100 -0.002 0.000 0.957 377 R CB 0.996 31.294 30.300 -0.003 0.000 1.022 377 R HN 0.749 nan 8.270 nan 0.000 0.461 378 L N 3.414 124.660 121.223 0.038 0.000 2.575 378 L HA 0.253 4.593 4.340 0.000 0.000 0.228 378 L C 0.071 176.955 176.870 0.023 0.000 1.075 378 L CA 1.075 55.943 54.840 0.046 0.000 0.867 378 L CB -0.235 41.864 42.059 0.066 0.000 1.097 378 L HN 0.612 nan 8.230 nan 0.000 0.485 379 K N -0.012 120.400 120.400 0.019 0.000 2.435 379 K HA 0.578 4.898 4.320 0.000 0.000 0.251 379 K C -1.062 175.556 176.600 0.030 0.000 0.954 379 K CA -0.598 55.698 56.287 0.016 0.000 0.820 379 K CB 2.798 35.293 32.500 -0.008 0.000 1.292 379 K HN -0.113 nan 8.250 nan 0.000 0.436 380 E N 1.653 121.879 120.200 0.043 0.000 2.275 380 E HA 0.150 4.500 4.350 0.000 0.000 0.270 380 E C -1.418 175.220 176.600 0.062 0.000 0.882 380 E CA -0.765 55.666 56.400 0.053 0.000 0.758 380 E CB 1.562 31.298 29.700 0.061 0.000 1.195 380 E HN 0.635 nan 8.360 nan 0.000 0.419 381 N N 5.781 124.516 118.700 0.057 0.000 2.402 381 N HA 0.076 4.816 4.740 0.000 0.000 0.259 381 N C 0.140 175.701 175.510 0.086 0.000 1.167 381 N CA 0.164 53.251 53.050 0.062 0.000 0.949 381 N CB 0.580 39.099 38.487 0.054 0.000 1.212 381 N HN 0.713 nan 8.380 nan 0.000 0.493 382 I N 2.607 123.258 120.570 0.134 0.000 3.956 382 I HA 0.185 4.355 4.170 0.000 0.000 0.333 382 I C 1.206 177.407 176.117 0.140 0.000 1.302 382 I CA 0.117 61.502 61.300 0.143 0.000 1.122 382 I CB 0.190 38.313 38.000 0.205 0.000 1.013 382 I HN 0.486 nan 8.210 nan 0.000 0.405 383 G N 0.755 109.647 108.800 0.154 0.000 3.044 383 G HA2 -0.081 3.879 3.960 0.000 0.000 0.223 383 G HA3 -0.081 3.879 3.960 0.000 0.000 0.223 383 G C 0.488 175.429 174.900 0.068 0.000 1.123 383 G CA -0.270 44.911 45.100 0.135 0.000 0.765 383 G HN 0.336 nan 8.290 nan 0.000 0.546 384 N N 1.551 120.279 118.700 0.047 0.000 2.411 384 N HA 0.117 4.857 4.740 0.000 0.000 0.261 384 N C -1.162 174.348 175.510 -0.001 0.000 1.248 384 N CA -1.517 51.545 53.050 0.020 0.000 0.885 384 N CB 1.669 40.173 38.487 0.029 0.000 1.062 384 N HN -0.115 nan 8.380 nan 0.000 0.471 385 P HA -0.146 nan 4.420 nan 0.000 0.214 385 P C 0.319 177.526 177.300 -0.155 0.000 1.163 385 P CA 1.550 64.607 63.100 -0.072 0.000 0.883 385 P CB 0.072 31.741 31.700 -0.053 0.000 0.788 386 E N -1.085 119.050 120.200 -0.108 0.000 2.501 386 E HA -0.193 4.157 4.350 0.000 0.000 0.203 386 E C 1.670 178.224 176.600 -0.076 0.000 1.072 386 E CA 0.385 56.724 56.400 -0.101 0.000 0.885 386 E CB -0.357 29.322 29.700 -0.034 0.000 0.813 386 E HN 0.066 nan 8.360 nan 0.000 0.556 387 R N 0.818 121.279 120.500 -0.065 0.000 2.397 387 R HA 0.205 4.545 4.340 0.000 0.000 0.241 387 R C -0.065 176.203 176.300 -0.054 0.000 0.914 387 R CA 0.190 56.270 56.100 -0.034 0.000 1.071 387 R CB 0.058 30.359 30.300 0.001 0.000 1.116 387 R HN 0.001 nan 8.270 nan 0.000 0.524 388 A N 0.761 123.517 122.820 -0.108 0.000 2.561 388 A HA 0.028 4.348 4.320 0.000 0.000 0.234 388 A C 0.093 177.647 177.584 -0.050 0.000 1.055 388 A CA 0.477 52.450 52.037 -0.106 0.000 0.756 388 A CB 0.203 19.083 19.000 -0.199 0.000 0.986 388 A HN 0.478 nan 8.150 nan 0.000 0.505 389 D N 0.795 121.176 120.400 -0.031 0.000 2.324 389 D HA 0.182 4.822 4.640 0.000 0.000 0.212 389 D C 0.257 176.560 176.300 0.005 0.000 0.984 389 D CA 1.073 55.065 54.000 -0.012 0.000 0.885 389 D CB 0.217 41.010 40.800 -0.011 0.000 0.996 389 D HN 0.550 nan 8.370 nan 0.000 0.505 390 I N -0.120 120.452 120.570 0.002 0.000 2.608 390 I HA 0.405 4.575 4.170 0.000 0.000 0.295 390 I C -1.233 174.937 176.117 0.088 0.000 1.049 390 I CA -0.947 60.364 61.300 0.018 0.000 1.063 390 I CB 2.885 40.867 38.000 -0.030 0.000 1.248 390 I HN -0.249 nan 8.210 nan 0.000 0.424 391 F N 4.441 124.321 119.950 -0.117 0.000 2.911 391 F HA 0.345 4.872 4.527 0.000 0.000 0.349 391 F C -1.317 174.434 175.800 -0.081 0.000 1.222 391 F CA -0.232 57.695 58.000 -0.122 0.000 1.164 391 F CB 1.382 40.335 39.000 -0.079 0.000 1.454 391 F HN 0.353 nan 8.300 nan 0.000 0.616 392 S N 7.285 122.658 115.700 -0.545 0.000 2.659 392 S HA 0.401 4.871 4.470 0.000 0.000 0.312 392 S C -1.967 172.251 174.600 -0.636 0.000 1.114 392 S CA -1.527 56.317 58.200 -0.594 0.000 1.063 392 S CB 1.802 64.850 63.200 -0.253 0.000 0.996 392 S HN 0.498 nan 8.310 nan 0.000 0.478 393 P HA -0.083 nan 4.420 nan 0.000 0.217 393 P C 0.826 178.143 177.300 0.030 0.000 1.148 393 P CA 1.188 64.088 63.100 -0.333 0.000 0.834 393 P CB 0.173 31.727 31.700 -0.244 0.000 0.783 394 R N -2.136 118.366 120.500 0.003 0.000 2.362 394 R HA 0.333 4.673 4.340 0.000 0.000 0.227 394 R C 1.689 178.092 176.300 0.172 0.000 0.905 394 R CA 0.533 56.696 56.100 0.104 0.000 1.067 394 R CB 0.155 30.473 30.300 0.030 0.000 1.078 394 R HN 0.157 nan 8.270 nan 0.000 0.516 395 A N 0.584 123.441 122.820 0.061 0.000 1.944 395 A HA 0.481 4.801 4.320 0.000 0.000 0.207 395 A C 0.853 178.271 177.584 -0.277 0.000 1.265 395 A CA 0.925 52.963 52.037 0.001 0.000 0.712 395 A CB 0.546 19.533 19.000 -0.020 0.000 0.915 395 A HN 0.341 nan 8.150 nan 0.000 0.470 396 G N -0.950 107.465 108.800 -0.643 0.000 2.369 396 G HA2 0.437 4.397 3.960 0.000 0.000 0.293 396 G HA3 0.437 4.397 3.960 0.000 0.000 0.293 396 G C -1.279 173.260 174.900 -0.601 0.000 1.301 396 G CA -0.439 44.004 45.100 -1.095 0.000 0.913 396 G HN 0.961 nan 8.290 nan 0.000 0.540 397 R N -0.995 119.140 120.500 -0.609 0.000 2.673 397 R HA 0.836 5.176 4.340 0.000 0.000 0.281 397 R C -1.314 174.774 176.300 -0.353 0.000 0.991 397 R CA -1.028 54.913 56.100 -0.265 0.000 0.896 397 R CB 2.040 32.248 30.300 -0.153 0.000 1.201 397 R HN 0.506 nan 8.270 nan 0.000 0.457 398 I N 1.123 121.560 120.570 -0.222 0.000 2.545 398 I HA 0.333 4.504 4.170 0.000 0.000 0.292 398 I C -0.604 175.459 176.117 -0.090 0.000 1.040 398 I CA -0.805 60.394 61.300 -0.168 0.000 1.068 398 I CB 2.650 40.560 38.000 -0.150 0.000 1.251 398 I HN 0.631 nan 8.210 nan 0.000 0.424 399 S N 2.703 118.362 115.700 -0.068 0.000 2.502 399 S HA 0.593 5.063 4.470 0.000 0.000 0.304 399 S C -0.519 174.077 174.600 -0.007 0.000 1.097 399 S CA -0.441 57.740 58.200 -0.031 0.000 1.045 399 S CB 2.028 65.215 63.200 -0.022 0.000 1.019 399 S HN 0.582 nan 8.310 nan 0.000 0.481 400 T N 2.698 117.258 114.554 0.009 0.000 2.887 400 T HA 0.698 5.048 4.350 0.000 0.000 0.288 400 T C -1.527 173.192 174.700 0.031 0.000 1.021 400 T CA -0.397 61.714 62.100 0.019 0.000 1.000 400 T CB 1.002 69.884 68.868 0.024 0.000 1.034 400 T HN 0.376 nan 8.240 nan 0.000 0.467 401 L N 5.026 126.266 121.223 0.029 0.000 2.406 401 L HA 0.696 5.037 4.340 0.000 0.000 0.272 401 L C -0.852 176.035 176.870 0.029 0.000 0.980 401 L CA -0.240 54.627 54.840 0.044 0.000 0.831 401 L CB 1.365 43.466 42.059 0.069 0.000 1.253 401 L HN 0.907 nan 8.230 nan 0.000 0.406 402 N N 0.634 119.357 118.700 0.040 0.000 3.449 402 N HA 0.297 5.037 4.740 0.000 0.000 0.312 402 N C 0.016 175.519 175.510 -0.011 0.000 1.557 402 N CA -0.223 52.837 53.050 0.015 0.000 0.864 402 N CB 0.333 38.845 38.487 0.043 0.000 1.799 402 N HN 0.109 nan 8.380 nan 0.000 0.554 403 S N -1.123 114.520 115.700 -0.095 0.000 2.440 403 S HA -0.146 4.324 4.470 0.000 0.000 0.238 403 S C 0.907 175.394 174.600 -0.189 0.000 1.010 403 S CA 0.876 58.979 58.200 -0.161 0.000 0.972 403 S CB -0.791 62.269 63.200 -0.233 0.000 0.774 403 S HN 0.480 nan 8.310 nan 0.000 0.501 404 H N 0.789 119.862 119.070 0.005 0.000 2.555 404 H HA 0.162 4.718 4.556 0.000 0.000 0.269 404 H C 1.101 176.429 175.328 0.001 0.000 0.988 404 H CA 0.842 56.890 56.048 -0.001 0.000 1.178 404 H CB -0.032 29.725 29.762 -0.008 0.000 1.373 404 H HN 0.524 nan 8.280 nan 0.000 0.588 405 N N -0.143 118.611 118.700 0.091 0.000 2.606 405 N HA 0.051 4.791 4.740 0.000 0.000 0.208 405 N C -0.216 175.315 175.510 0.036 0.000 1.046 405 N CA -0.120 52.966 53.050 0.060 0.000 0.891 405 N CB 0.846 39.369 38.487 0.059 0.000 1.344 405 N HN -0.054 nan 8.380 nan 0.000 0.437 406 L N 2.124 123.364 121.223 0.027 0.000 2.318 406 L HA 0.488 4.828 4.340 0.000 0.000 0.277 406 L C -2.282 174.595 176.870 0.012 0.000 1.008 406 L CA -2.283 52.571 54.840 0.023 0.000 0.846 406 L CB 1.501 43.582 42.059 0.037 0.000 1.220 406 L HN -0.095 nan 8.230 nan 0.000 0.423 407 P HA -0.149 nan 4.420 nan 0.000 0.216 407 P C 1.713 179.028 177.300 0.026 0.000 1.150 407 P CA 1.301 64.400 63.100 -0.001 0.000 0.843 407 P CB 0.212 31.901 31.700 -0.018 0.000 0.787 408 I N -1.133 119.461 120.570 0.040 0.000 2.850 408 I HA -0.155 4.015 4.170 0.000 0.000 0.266 408 I C 1.584 177.776 176.117 0.124 0.000 1.257 408 I CA 0.827 62.182 61.300 0.092 0.000 1.465 408 I CB -0.165 37.886 38.000 0.084 0.000 1.091 408 I HN -0.102 nan 8.210 nan 0.000 0.467 409 L N 0.086 121.351 121.223 0.069 0.000 2.291 409 L HA -0.135 4.205 4.340 0.000 0.000 0.214 409 L C 2.628 179.527 176.870 0.047 0.000 1.120 409 L CA 0.373 55.242 54.840 0.048 0.000 0.799 409 L CB -0.704 41.363 42.059 0.014 0.000 0.925 409 L HN 0.257 nan 8.230 nan 0.000 0.446 410 R N 0.556 121.088 120.500 0.053 0.000 2.097 410 R HA -0.260 4.080 4.340 0.000 0.000 0.236 410 R C 2.299 178.687 176.300 0.147 0.000 1.135 410 R CA 2.154 58.293 56.100 0.065 0.000 0.934 410 R CB -0.845 29.489 30.300 0.056 0.000 0.846 410 R HN 0.255 nan 8.270 nan 0.000 0.431 411 F N 1.153 121.128 119.950 0.042 0.000 2.146 411 F HA -0.103 4.424 4.527 0.000 0.000 0.298 411 F C 2.147 178.059 175.800 0.187 0.000 1.096 411 F CA 1.325 59.376 58.000 0.085 0.000 1.275 411 F CB -0.397 38.618 39.000 0.025 0.000 1.008 411 F HN -0.021 nan 8.300 nan 0.000 0.480 412 L N -0.374 120.847 121.223 -0.002 0.000 2.131 412 L HA -0.041 4.299 4.340 0.000 0.000 0.206 412 L C 0.742 177.642 176.870 0.050 0.000 1.087 412 L CA 0.789 55.604 54.840 -0.043 0.000 0.767 412 L CB -0.381 41.693 42.059 0.024 0.000 0.917 412 L HN 0.057 nan 8.230 nan 0.000 0.441 413 R N 0.097 120.611 120.500 0.024 0.000 3.223 413 R HA -0.118 4.222 4.340 0.000 0.000 0.262 413 R C -1.357 174.908 176.300 -0.058 0.000 1.052 413 R CA 0.217 56.314 56.100 -0.005 0.000 0.700 413 R CB -1.864 28.438 30.300 0.004 0.000 1.217 413 R HN 0.107 nan 8.270 nan 0.000 0.408 414 L N -0.442 120.728 121.223 -0.089 0.000 2.393 414 L HA 0.605 4.946 4.340 0.000 0.000 0.260 414 L C 0.192 176.957 176.870 -0.176 0.000 1.002 414 L CA -0.569 54.144 54.840 -0.213 0.000 0.818 414 L CB 2.358 44.308 42.059 -0.183 0.000 1.369 414 L HN 0.173 nan 8.230 nan 0.000 0.412 415 S N 0.327 115.869 115.700 -0.263 0.000 2.667 415 S HA 1.019 5.489 4.470 0.000 0.000 0.292 415 S C -1.022 173.443 174.600 -0.225 0.000 1.126 415 S CA -0.500 57.598 58.200 -0.170 0.000 0.881 415 S CB 2.232 65.354 63.200 -0.129 0.000 1.132 415 S HN 0.838 nan 8.310 nan 0.000 0.492 416 A N 0.700 123.439 122.820 -0.136 0.000 2.587 416 A HA 0.840 5.160 4.320 0.000 0.000 0.293 416 A C -1.364 176.129 177.584 -0.152 0.000 1.087 416 A CA -0.602 51.314 52.037 -0.202 0.000 0.692 416 A CB 1.759 20.738 19.000 -0.036 0.000 1.291 416 A HN 0.763 nan 8.150 nan 0.000 0.407 417 E N 0.565 120.615 120.200 -0.251 0.000 2.356 417 E HA 0.586 4.936 4.350 0.000 0.000 0.275 417 E C -1.501 175.001 176.600 -0.162 0.000 0.904 417 E CA -0.843 55.501 56.400 -0.093 0.000 0.757 417 E CB 1.669 31.399 29.700 0.049 0.000 1.232 417 E HN 0.456 nan 8.360 nan 0.000 0.442 418 R N 1.877 122.296 120.500 -0.136 0.000 2.451 418 R HA 0.524 4.865 4.340 0.000 0.000 0.307 418 R C -1.006 175.043 176.300 -0.418 0.000 0.965 418 R CA -0.446 55.475 56.100 -0.297 0.000 0.865 418 R CB 1.274 31.514 30.300 -0.100 0.000 1.174 418 R HN 0.647 nan 8.270 nan 0.000 0.455 419 G N 2.147 110.358 108.800 -0.981 0.000 2.432 419 G HA2 0.520 4.480 3.960 0.000 0.000 0.331 419 G HA3 0.520 4.480 3.960 0.000 0.000 0.331 419 G C -1.610 173.045 174.900 -0.409 0.000 1.170 419 G CA -0.231 44.485 45.100 -0.640 0.000 0.943 419 G HN 0.356 nan 8.290 nan 0.000 0.483 420 F N 2.276 121.997 119.950 -0.381 0.000 2.532 420 F HA 0.551 5.078 4.527 0.000 0.000 0.365 420 F C -1.165 174.418 175.800 -0.362 0.000 1.112 420 F CA -2.783 55.090 58.000 -0.212 0.000 1.082 420 F CB 0.475 39.411 39.000 -0.106 0.000 1.319 420 F HN 0.268 nan 8.300 nan 0.000 0.457 421 F N 5.574 125.704 119.950 0.300 0.000 2.467 421 F HA 0.240 4.768 4.527 0.000 0.000 0.362 421 F C 0.108 176.034 175.800 0.210 0.000 1.090 421 F CA -0.068 58.003 58.000 0.119 0.000 1.202 421 F CB 0.267 39.455 39.000 0.313 0.000 1.113 421 F HN 0.273 nan 8.300 nan 0.000 0.541 422 Y N 1.135 121.531 120.300 0.160 0.000 2.258 422 Y HA 0.165 4.715 4.550 0.000 0.000 0.345 422 Y C 0.873 176.891 175.900 0.196 0.000 1.303 422 Y CA -1.641 56.504 58.100 0.074 0.000 1.537 422 Y CB 0.139 38.557 38.460 -0.071 0.000 1.383 422 Y HN 0.433 nan 8.280 nan 0.000 0.606 423 R N 2.285 122.987 120.500 0.336 0.000 2.501 423 R HA -0.160 4.181 4.340 0.000 0.000 0.319 423 R C 0.068 176.483 176.300 0.192 0.000 0.913 423 R CA 0.827 57.064 56.100 0.229 0.000 1.104 423 R CB -0.653 29.740 30.300 0.155 0.000 0.901 423 R HN 0.855 nan 8.270 nan 0.000 0.407 424 N N 1.398 120.200 118.700 0.170 0.000 2.900 424 N HA -0.163 4.578 4.740 0.000 0.000 0.240 424 N C 0.236 175.831 175.510 0.142 0.000 0.953 424 N CA 1.395 54.518 53.050 0.123 0.000 0.950 424 N CB -1.451 37.089 38.487 0.089 0.000 1.102 424 N HN 0.850 nan 8.380 nan 0.000 0.593 425 G N 0.994 109.928 108.800 0.224 0.000 2.238 425 G HA2 0.237 4.197 3.960 0.000 0.000 0.234 425 G HA3 0.237 4.197 3.960 0.000 0.000 0.234 425 G C 0.237 175.258 174.900 0.202 0.000 1.181 425 G CA 0.194 45.477 45.100 0.306 0.000 0.871 425 G HN 0.370 nan 8.290 nan 0.000 0.490 426 I N 1.792 122.473 120.570 0.185 0.000 2.404 426 I HA 0.150 4.320 4.170 0.000 0.000 0.293 426 I C -0.565 175.627 176.117 0.125 0.000 0.992 426 I CA -0.961 60.381 61.300 0.069 0.000 1.149 426 I CB 1.797 39.840 38.000 0.072 0.000 1.315 426 I HN 0.451 nan 8.210 nan 0.000 0.446 427 Y N 6.485 126.611 120.300 -0.289 0.000 2.539 427 Y HA 0.172 4.723 4.550 0.000 0.000 0.352 427 Y C 0.873 176.814 175.900 0.068 0.000 1.004 427 Y CA -0.533 57.491 58.100 -0.126 0.000 1.278 427 Y CB 0.386 38.630 38.460 -0.359 0.000 1.136 427 Y HN 0.607 nan 8.280 nan 0.000 0.528 428 S N 8.979 124.983 115.700 0.506 0.000 2.599 428 S HA 0.024 4.494 4.470 0.000 0.000 0.303 428 S C -2.277 172.480 174.600 0.261 0.000 1.267 428 S CA -0.993 57.396 58.200 0.316 0.000 1.055 428 S CB 0.013 63.385 63.200 0.287 0.000 0.790 428 S HN 0.542 nan 8.310 nan 0.000 0.500 429 P HA 0.213 nan 4.420 nan 0.000 0.272 429 P C -0.600 176.764 177.300 0.107 0.000 1.230 429 P CA 0.225 63.316 63.100 -0.016 0.000 0.788 429 P CB 0.344 32.041 31.700 -0.004 0.000 0.949 430 H N -1.156 117.941 119.070 0.045 0.000 2.921 430 H HA 0.396 4.952 4.556 0.000 0.000 0.287 430 H C -1.903 173.520 175.328 0.160 0.000 1.434 430 H CA -1.025 55.055 56.048 0.055 0.000 1.178 430 H CB -0.027 29.696 29.762 -0.066 0.000 1.836 430 H HN 0.642 nan 8.280 nan 0.000 0.495 431 W N 1.260 122.654 121.300 0.157 0.000 2.864 431 W HA 0.572 5.232 4.660 0.000 0.000 0.343 431 W C -1.437 175.130 176.519 0.080 0.000 1.109 431 W CA -1.016 56.378 57.345 0.082 0.000 1.192 431 W CB 1.104 30.544 29.460 -0.034 0.000 1.426 431 W HN 0.368 nan 8.180 nan 0.000 0.529 432 N N 2.211 120.984 118.700 0.123 0.000 2.430 432 N HA 0.077 4.817 4.740 0.000 0.000 0.265 432 N C 0.823 176.248 175.510 -0.141 0.000 1.100 432 N CA -0.084 52.901 53.050 -0.107 0.000 0.961 432 N CB 2.202 40.653 38.487 -0.061 0.000 1.075 432 N HN 0.483 nan 8.380 nan 0.000 0.478 433 V N 2.375 122.016 119.914 -0.455 0.000 2.346 433 V HA -0.165 3.955 4.120 0.000 0.000 0.244 433 V C 1.613 177.528 176.094 -0.298 0.000 1.037 433 V CA 1.504 63.560 62.300 -0.405 0.000 1.029 433 V CB -0.265 31.026 31.823 -0.888 0.000 0.663 433 V HN 0.725 nan 8.190 nan 0.000 0.454 434 N N -0.267 118.183 118.700 -0.416 0.000 2.159 434 N HA 0.388 5.128 4.740 0.000 0.000 0.217 434 N C -0.158 175.212 175.510 -0.234 0.000 1.223 434 N CA 0.647 53.538 53.050 -0.264 0.000 0.896 434 N CB 1.006 39.364 38.487 -0.215 0.000 1.064 434 N HN 0.432 nan 8.380 nan 0.000 0.518 435 A N -0.118 122.542 122.820 -0.267 0.000 2.566 435 A HA 0.605 4.925 4.320 0.000 0.000 0.292 435 A C -1.194 176.204 177.584 -0.310 0.000 1.112 435 A CA -0.690 51.181 52.037 -0.276 0.000 0.707 435 A CB 1.063 19.927 19.000 -0.227 0.000 1.302 435 A HN 0.256 nan 8.150 nan 0.000 0.409 436 H N 0.194 119.201 119.070 -0.105 0.000 2.505 436 H HA 0.562 5.118 4.556 0.000 0.000 0.351 436 H C -0.362 174.891 175.328 -0.124 0.000 1.151 436 H CA 0.095 56.086 56.048 -0.095 0.000 1.339 436 H CB 1.724 31.445 29.762 -0.069 0.000 1.483 436 H HN 0.493 nan 8.280 nan 0.000 0.558 437 S N 1.312 117.026 115.700 0.023 0.000 2.519 437 S HA 0.404 4.874 4.470 0.000 0.000 0.309 437 S C -0.827 173.717 174.600 -0.093 0.000 1.100 437 S CA -0.705 57.458 58.200 -0.061 0.000 1.059 437 S CB 0.504 63.656 63.200 -0.080 0.000 1.008 437 S HN 0.334 nan 8.310 nan 0.000 0.478 438 V N 5.961 125.832 119.914 -0.072 0.000 2.376 438 V HA 0.453 4.573 4.120 0.000 0.000 0.287 438 V C -0.605 175.380 176.094 -0.182 0.000 1.015 438 V CA -0.631 61.598 62.300 -0.118 0.000 0.834 438 V CB 1.562 33.413 31.823 0.047 0.000 1.001 438 V HN 0.735 nan 8.190 nan 0.000 0.428 439 V N 5.271 124.917 119.914 -0.446 0.000 2.370 439 V HA 0.392 4.512 4.120 0.000 0.000 0.283 439 V C -0.725 175.228 176.094 -0.235 0.000 1.023 439 V CA -0.866 61.157 62.300 -0.461 0.000 0.857 439 V CB 1.378 32.628 31.823 -0.955 0.000 0.985 439 V HN 0.752 nan 8.190 nan 0.000 0.443 440 Y N 4.876 125.146 120.300 -0.050 0.000 2.335 440 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 440 Y C 0.010 176.009 175.900 0.166 0.000 0.987 440 Y CA -0.865 57.281 58.100 0.077 0.000 1.140 440 Y CB 1.518 40.056 38.460 0.131 0.000 1.173 440 Y HN 0.471 nan 8.280 nan 0.000 0.486 441 V N 9.072 128.801 119.914 -0.308 0.000 2.397 441 V HA 0.012 4.132 4.120 0.000 0.000 0.262 441 V C 1.236 177.025 176.094 -0.508 0.000 1.047 441 V CA 0.310 62.500 62.300 -0.183 0.000 1.003 441 V CB -0.084 31.825 31.823 0.144 0.000 1.037 441 V HN 0.925 nan 8.190 nan 0.000 0.480 442 I N 3.159 123.564 120.570 -0.275 0.000 2.500 442 I HA 0.089 4.260 4.170 0.000 0.000 0.252 442 I C 1.209 177.301 176.117 -0.042 0.000 1.142 442 I CA 0.918 62.156 61.300 -0.104 0.000 1.451 442 I CB 0.058 38.056 38.000 -0.003 0.000 1.093 442 I HN 0.638 nan 8.210 nan 0.000 0.430 443 R N -0.338 120.145 120.500 -0.030 0.000 2.907 443 R HA 0.418 4.758 4.340 0.000 0.000 0.246 443 R C -0.495 175.876 176.300 0.117 0.000 1.082 443 R CA 0.258 56.370 56.100 0.020 0.000 1.003 443 R CB 0.725 30.993 30.300 -0.053 0.000 1.261 443 R HN 0.234 nan 8.270 nan 0.000 0.474 444 G N 2.216 111.111 108.800 0.159 0.000 2.568 444 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 444 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 444 G C -1.435 173.630 174.900 0.276 0.000 1.321 444 G CA -0.037 45.205 45.100 0.237 0.000 0.893 444 G HN 1.134 nan 8.290 nan 0.000 0.569 445 N N -1.330 117.538 118.700 0.279 0.000 2.927 445 N HA 0.914 5.654 4.740 0.000 0.000 0.248 445 N C -0.591 174.810 175.510 -0.182 0.000 1.443 445 N CA 0.262 53.372 53.050 0.099 0.000 0.870 445 N CB 1.345 39.855 38.487 0.039 0.000 1.444 445 N HN 2.313 nan 8.380 nan 0.000 0.519 446 A N -0.277 122.244 122.820 -0.498 0.000 2.604 446 A HA 0.757 5.077 4.320 0.000 0.000 0.295 446 A C -1.333 175.974 177.584 -0.461 0.000 1.067 446 A CA -0.827 50.808 52.037 -0.669 0.000 0.683 446 A CB 1.463 19.528 19.000 -1.559 0.000 1.281 446 A HN 0.913 nan 8.150 nan 0.000 0.407 447 R N 0.659 120.959 120.500 -0.334 0.000 2.404 447 R HA 0.709 5.049 4.340 0.000 0.000 0.291 447 R C -1.599 174.512 176.300 -0.315 0.000 1.025 447 R CA -0.134 55.800 56.100 -0.277 0.000 0.991 447 R CB 1.132 31.324 30.300 -0.181 0.000 1.053 447 R HN 0.543 nan 8.270 nan 0.000 0.479 448 V N 4.150 123.875 119.914 -0.316 0.000 2.668 448 V HA 0.280 4.400 4.120 0.000 0.000 0.304 448 V C -1.003 174.935 176.094 -0.259 0.000 1.071 448 V CA -0.719 61.376 62.300 -0.341 0.000 0.894 448 V CB 1.935 33.426 31.823 -0.553 0.000 1.008 448 V HN 0.844 nan 8.190 nan 0.000 0.425 449 Q N 2.726 122.404 119.800 -0.203 0.000 2.353 449 Q HA 0.792 5.132 4.340 0.000 0.000 0.268 449 Q C -1.404 174.520 176.000 -0.127 0.000 1.045 449 Q CA -0.674 55.038 55.803 -0.152 0.000 0.811 449 Q CB 3.092 31.758 28.738 -0.121 0.000 1.305 449 Q HN 0.565 nan 8.270 nan 0.000 0.447 450 V N 2.773 122.636 119.914 -0.086 0.000 2.443 450 V HA 0.436 4.556 4.120 0.000 0.000 0.293 450 V C -0.714 175.385 176.094 0.008 0.000 1.021 450 V CA -0.732 61.550 62.300 -0.030 0.000 0.848 450 V CB 1.736 33.556 31.823 -0.005 0.000 0.998 450 V HN 0.513 nan 8.190 nan 0.000 0.424 451 V N 5.296 125.217 119.914 0.012 0.000 2.513 451 V HA 0.531 4.651 4.120 0.000 0.000 0.299 451 V C 0.123 176.177 176.094 -0.067 0.000 1.035 451 V CA -0.756 61.529 62.300 -0.025 0.000 0.889 451 V CB 1.841 33.621 31.823 -0.072 0.000 0.988 451 V HN 1.009 nan 8.190 nan 0.000 0.440 452 N N 3.746 122.377 118.700 -0.114 0.000 2.593 452 N HA 0.176 4.917 4.740 0.000 0.000 0.304 452 N C 1.062 176.366 175.510 -0.343 0.000 1.296 452 N CA -0.401 52.433 53.050 -0.359 0.000 0.950 452 N CB 0.264 38.677 38.487 -0.124 0.000 1.127 452 N HN 0.645 nan 8.380 nan 0.000 0.587 453 E N -0.524 119.467 120.200 -0.347 0.000 2.268 453 E HA -0.142 4.208 4.350 0.000 0.000 0.195 453 E C -0.116 176.384 176.600 -0.167 0.000 0.995 453 E CA 0.980 57.229 56.400 -0.251 0.000 0.836 453 E CB -0.558 29.018 29.700 -0.206 0.000 0.763 453 E HN 0.508 nan 8.360 nan 0.000 0.491 454 N N 0.805 119.427 118.700 -0.130 0.000 2.370 454 N HA 0.069 4.809 4.740 0.000 0.000 0.198 454 N C 1.022 176.482 175.510 -0.083 0.000 1.156 454 N CA 0.861 53.856 53.050 -0.091 0.000 0.839 454 N CB 0.768 39.216 38.487 -0.065 0.000 0.989 454 N HN 0.485 nan 8.380 nan 0.000 0.468 455 G N 0.631 109.371 108.800 -0.100 0.000 2.212 455 G HA2 -0.251 3.709 3.960 0.000 0.000 0.266 455 G HA3 -0.251 3.709 3.960 0.000 0.000 0.266 455 G C -0.324 174.537 174.900 -0.065 0.000 0.978 455 G CA 0.022 45.073 45.100 -0.083 0.000 0.632 455 G HN 0.314 nan 8.290 nan 0.000 0.537 456 D N 1.249 121.614 120.400 -0.057 0.000 2.371 456 D HA 0.485 5.125 4.640 0.000 0.000 0.256 456 D C 0.773 177.053 176.300 -0.034 0.000 1.193 456 D CA 0.779 54.755 54.000 -0.040 0.000 0.881 456 D CB 1.241 42.024 40.800 -0.030 0.000 1.143 456 D HN 0.603 nan 8.370 nan 0.000 0.473 457 A N 3.601 126.399 122.820 -0.037 0.000 2.981 457 A HA 0.135 4.455 4.320 0.000 0.000 0.280 457 A C 1.727 179.293 177.584 -0.029 0.000 1.743 457 A CA -0.432 51.582 52.037 -0.038 0.000 1.430 457 A CB -1.140 17.828 19.000 -0.054 0.000 1.085 457 A HN 0.694 nan 8.150 nan 0.000 0.597 458 I N -0.585 119.981 120.570 -0.006 0.000 2.399 458 I HA -0.082 4.089 4.170 0.000 0.000 0.254 458 I C 0.596 176.700 176.117 -0.021 0.000 1.146 458 I CA 0.996 62.296 61.300 -0.000 0.000 1.412 458 I CB -0.284 37.736 38.000 0.035 0.000 1.076 458 I HN 0.434 nan 8.210 nan 0.000 0.432 459 L N 1.332 122.531 121.223 -0.039 0.000 2.362 459 L HA 0.606 4.947 4.340 0.000 0.000 0.275 459 L C -1.559 175.248 176.870 -0.106 0.000 0.998 459 L CA -0.230 54.564 54.840 -0.076 0.000 0.820 459 L CB 1.655 43.657 42.059 -0.095 0.000 1.270 459 L HN 0.014 nan 8.230 nan 0.000 0.415 460 D N 4.360 124.692 120.400 -0.113 0.000 2.375 460 D HA 0.377 5.017 4.640 0.000 0.000 0.241 460 D C -1.648 174.575 176.300 -0.128 0.000 1.361 460 D CA 0.057 53.984 54.000 -0.121 0.000 0.995 460 D CB 1.147 41.895 40.800 -0.086 0.000 1.312 460 D HN 0.729 nan 8.370 nan 0.000 0.576 461 Q N 1.319 121.017 119.800 -0.171 0.000 2.776 461 Q HA 0.324 4.664 4.340 0.000 0.000 0.289 461 Q C -1.261 174.625 176.000 -0.190 0.000 0.912 461 Q CA -0.993 54.718 55.803 -0.154 0.000 0.789 461 Q CB 1.110 29.771 28.738 -0.127 0.000 1.498 461 Q HN 0.011 nan 8.270 nan 0.000 0.408 462 E N 1.009 121.123 120.200 -0.144 0.000 2.373 462 E HA 0.311 4.661 4.350 0.000 0.000 0.267 462 E C -0.328 176.178 176.600 -0.157 0.000 1.032 462 E CA 0.046 56.353 56.400 -0.155 0.000 0.889 462 E CB 1.686 31.330 29.700 -0.094 0.000 0.984 462 E HN 0.446 nan 8.360 nan 0.000 0.425 463 V N 0.518 120.314 119.914 -0.197 0.000 2.628 463 V HA 0.542 4.662 4.120 0.000 0.000 0.306 463 V C -0.386 175.714 176.094 0.010 0.000 1.045 463 V CA -0.866 61.366 62.300 -0.113 0.000 0.905 463 V CB 1.798 33.471 31.823 -0.250 0.000 0.997 463 V HN 0.566 nan 8.190 nan 0.000 0.436 464 Q N 1.550 121.408 119.800 0.096 0.000 2.458 464 Q HA 0.432 4.772 4.340 0.000 0.000 0.282 464 Q C -0.676 175.410 176.000 0.144 0.000 1.106 464 Q CA -0.833 55.040 55.803 0.117 0.000 0.814 464 Q CB 2.405 31.192 28.738 0.082 0.000 1.425 464 Q HN 0.932 nan 8.270 nan 0.000 0.437 465 Q N -0.017 119.856 119.800 0.122 0.000 2.310 465 Q HA 0.059 4.399 4.340 0.000 0.000 0.315 465 Q C 0.563 176.607 176.000 0.074 0.000 1.081 465 Q CA 1.536 57.380 55.803 0.070 0.000 0.981 465 Q CB -0.060 28.721 28.738 0.072 0.000 1.184 465 Q HN 0.861 nan 8.270 nan 0.000 0.389 466 G N 2.322 111.127 108.800 0.008 0.000 2.179 466 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 466 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 466 G C -0.179 174.951 174.900 0.384 0.000 0.977 466 G CA 0.585 45.810 45.100 0.208 0.000 0.641 466 G HN 0.698 nan 8.290 nan 0.000 0.533 467 Q N -0.487 119.470 119.800 0.261 0.000 2.194 467 Q HA 0.840 5.180 4.340 0.000 0.000 0.245 467 Q C -0.481 175.760 176.000 0.403 0.000 0.993 467 Q CA -0.877 55.188 55.803 0.437 0.000 0.930 467 Q CB 1.957 30.901 28.738 0.344 0.000 1.238 467 Q HN 0.181 nan 8.270 nan 0.000 0.486 468 L N 2.100 123.571 121.223 0.413 0.000 2.438 468 L HA 0.588 4.928 4.340 0.000 0.000 0.270 468 L C -1.779 175.204 176.870 0.188 0.000 0.972 468 L CA -0.502 54.426 54.840 0.148 0.000 0.831 468 L CB 1.557 43.472 42.059 -0.241 0.000 1.273 468 L HN 0.778 nan 8.230 nan 0.000 0.405 469 F N 3.186 123.113 119.950 -0.038 0.000 2.613 469 F HA 0.714 5.242 4.527 0.000 0.000 0.314 469 F C -1.144 174.561 175.800 -0.158 0.000 1.075 469 F CA -1.254 56.681 58.000 -0.108 0.000 0.945 469 F CB 1.131 40.097 39.000 -0.056 0.000 1.310 469 F HN 0.178 nan 8.300 nan 0.000 0.467 470 I N 2.404 122.920 120.570 -0.090 0.000 2.354 470 I HA 0.438 4.608 4.170 0.000 0.000 0.292 470 I C -0.750 175.349 176.117 -0.030 0.000 0.989 470 I CA -0.780 60.416 61.300 -0.173 0.000 1.188 470 I CB 1.879 39.702 38.000 -0.295 0.000 1.342 470 I HN 0.513 nan 8.210 nan 0.000 0.457 471 V N 9.127 129.012 119.914 -0.047 0.000 2.288 471 V HA 0.304 4.424 4.120 0.000 0.000 0.266 471 V C -2.150 173.924 176.094 -0.032 0.000 1.048 471 V CA -1.760 60.532 62.300 -0.014 0.000 0.842 471 V CB 0.351 32.179 31.823 0.008 0.000 1.064 471 V HN 0.556 nan 8.190 nan 0.000 0.472 472 P HA 0.035 nan 4.420 nan 0.000 0.269 472 P C -0.026 177.325 177.300 0.086 0.000 1.215 472 P CA -0.209 62.862 63.100 -0.048 0.000 0.780 472 P CB 0.443 31.795 31.700 -0.580 0.000 0.898 473 Q N 2.233 122.123 119.800 0.150 0.000 2.304 473 Q HA -0.190 4.150 4.340 0.000 0.000 0.315 473 Q C 0.173 176.279 176.000 0.177 0.000 1.075 473 Q CA 0.822 56.603 55.803 -0.037 0.000 0.988 473 Q CB -0.280 28.271 28.738 -0.310 0.000 1.146 473 Q HN 0.381 nan 8.270 nan 0.000 0.383 474 N N 0.766 119.581 118.700 0.191 0.000 2.924 474 N HA -0.191 4.549 4.740 0.000 0.000 0.210 474 N C -1.139 174.466 175.510 0.159 0.000 0.902 474 N CA 1.556 54.742 53.050 0.227 0.000 1.061 474 N CB -1.366 37.172 38.487 0.085 0.000 0.985 474 N HN 0.683 nan 8.380 nan 0.000 0.600 475 H N 0.243 119.330 119.070 0.028 0.000 2.948 475 H HA 0.437 4.993 4.556 0.000 0.000 0.351 475 H C 1.435 176.774 175.328 0.017 0.000 1.079 475 H CA 1.100 57.143 56.048 -0.008 0.000 1.407 475 H CB 0.148 29.908 29.762 -0.004 0.000 1.373 475 H HN 0.332 nan 8.280 nan 0.000 0.605 476 G N 0.377 109.204 108.800 0.046 0.000 2.504 476 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 476 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 476 G C -0.997 173.858 174.900 -0.075 0.000 1.182 476 G CA -0.402 44.706 45.100 0.013 0.000 0.894 476 G HN 0.595 nan 8.290 nan 0.000 0.521 477 V N 1.639 121.418 119.914 -0.225 0.000 2.789 477 V HA 0.630 4.750 4.120 0.000 0.000 0.300 477 V C -1.346 174.502 176.094 -0.410 0.000 1.184 477 V CA -0.778 61.335 62.300 -0.313 0.000 0.930 477 V CB 1.571 33.181 31.823 -0.355 0.000 1.041 477 V HN 0.786 nan 8.190 nan 0.000 0.430 478 I N 5.370 125.779 120.570 -0.268 0.000 2.545 478 I HA 0.670 4.840 4.170 0.000 0.000 0.292 478 I C -0.924 175.067 176.117 -0.210 0.000 1.040 478 I CA -0.222 60.949 61.300 -0.214 0.000 1.068 478 I CB 2.059 39.978 38.000 -0.135 0.000 1.251 478 I HN 0.773 nan 8.210 nan 0.000 0.424 479 Q N 6.475 126.162 119.800 -0.189 0.000 2.305 479 Q HA 0.399 4.739 4.340 0.000 0.000 0.271 479 Q C -1.522 174.351 176.000 -0.211 0.000 1.046 479 Q CA -0.678 54.988 55.803 -0.229 0.000 0.798 479 Q CB 2.682 31.299 28.738 -0.202 0.000 1.286 479 Q HN 0.532 nan 8.270 nan 0.000 0.435 480 Q N 1.547 121.211 119.800 -0.227 0.000 2.325 480 Q HA 0.679 5.019 4.340 0.000 0.000 0.270 480 Q C -1.204 174.689 176.000 -0.179 0.000 1.020 480 Q CA -0.474 55.234 55.803 -0.159 0.000 0.785 480 Q CB 1.676 30.357 28.738 -0.095 0.000 1.259 480 Q HN 0.797 nan 8.270 nan 0.000 0.452 481 A N 2.798 125.577 122.820 -0.069 0.000 2.483 481 A HA 0.511 4.831 4.320 0.000 0.000 0.238 481 A C 0.543 178.148 177.584 0.035 0.000 1.070 481 A CA 0.572 52.631 52.037 0.037 0.000 0.770 481 A CB 0.216 19.386 19.000 0.283 0.000 1.008 481 A HN 0.889 nan 8.150 nan 0.000 0.497 482 G N -0.059 108.769 108.800 0.045 0.000 2.509 482 G HA2 0.316 4.276 3.960 0.000 0.000 0.269 482 G HA3 0.316 4.276 3.960 0.000 0.000 0.269 482 G C 0.446 175.415 174.900 0.116 0.000 1.416 482 G CA -0.134 44.999 45.100 0.056 0.000 1.052 482 G HN 0.722 nan 8.290 nan 0.000 0.542 483 N N -1.109 117.651 118.700 0.100 0.000 2.494 483 N HA 0.031 4.771 4.740 0.000 0.000 0.182 483 N C 1.808 177.402 175.510 0.139 0.000 1.076 483 N CA 0.438 53.553 53.050 0.109 0.000 0.908 483 N CB 0.364 38.898 38.487 0.077 0.000 0.967 483 N HN 0.268 nan 8.380 nan 0.000 0.449 484 Q N -0.774 119.124 119.800 0.164 0.000 2.352 484 Q HA 0.378 4.718 4.340 0.000 0.000 0.212 484 Q C 0.555 176.738 176.000 0.305 0.000 0.888 484 Q CA 0.142 56.063 55.803 0.196 0.000 0.934 484 Q CB 1.116 29.948 28.738 0.156 0.000 1.093 484 Q HN 0.257 nan 8.270 nan 0.000 0.523 485 G N 0.012 109.021 108.800 0.347 0.000 2.352 485 G HA2 0.006 3.967 3.960 0.000 0.000 0.324 485 G HA3 0.006 3.967 3.960 0.000 0.000 0.324 485 G C -1.767 173.469 174.900 0.560 0.000 1.249 485 G CA -0.597 44.818 45.100 0.525 0.000 1.053 485 G HN 0.097 nan 8.290 nan 0.000 0.492 486 F N 1.276 121.495 119.950 0.449 0.000 2.881 486 F HA 0.612 5.139 4.527 0.000 0.000 0.348 486 F C -0.914 175.139 175.800 0.423 0.000 1.240 486 F CA -0.783 57.440 58.000 0.372 0.000 1.130 486 F CB 1.538 40.750 39.000 0.352 0.000 1.417 486 F HN 0.593 nan 8.300 nan 0.000 0.585 487 E N 5.489 125.591 120.200 -0.164 0.000 2.183 487 E HA 0.560 4.910 4.350 0.000 0.000 0.271 487 E C -1.621 174.696 176.600 -0.471 0.000 0.919 487 E CA -0.823 55.355 56.400 -0.370 0.000 0.781 487 E CB 2.639 32.095 29.700 -0.406 0.000 1.140 487 E HN 0.540 nan 8.360 nan 0.000 0.402 488 Y N 0.114 120.163 120.300 -0.417 0.000 2.670 488 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 488 Y C -1.750 174.070 175.900 -0.134 0.000 1.185 488 Y CA -1.638 56.272 58.100 -0.316 0.000 1.053 488 Y CB 1.122 39.337 38.460 -0.409 0.000 1.298 488 Y HN 0.458 nan 8.280 nan 0.000 0.459 489 F N 1.745 121.633 119.950 -0.103 0.000 2.539 489 F HA 0.916 5.443 4.527 0.000 0.000 0.318 489 F C -1.259 174.596 175.800 0.091 0.000 1.135 489 F CA -0.996 56.880 58.000 -0.206 0.000 0.915 489 F CB 1.461 40.123 39.000 -0.564 0.000 1.176 489 F HN 0.943 nan 8.300 nan 0.000 0.440 490 A N 5.887 128.401 122.820 -0.509 0.000 2.337 490 A HA 0.696 5.016 4.320 0.000 0.000 0.329 490 A C -2.008 175.170 177.584 -0.676 0.000 1.146 490 A CA -0.542 51.257 52.037 -0.397 0.000 0.800 490 A CB 0.729 19.664 19.000 -0.108 0.000 1.220 490 A HN 0.820 nan 8.150 nan 0.000 0.472 491 F N 1.905 121.562 119.950 -0.489 0.000 2.426 491 F HA 0.624 5.151 4.527 0.000 0.000 0.348 491 F C -0.214 175.466 175.800 -0.199 0.000 1.124 491 F CA -0.402 57.407 58.000 -0.319 0.000 1.008 491 F CB 1.361 40.309 39.000 -0.086 0.000 1.139 491 F HN 0.487 nan 8.300 nan 0.000 0.452 492 K N 3.192 123.182 120.400 -0.684 0.000 2.292 492 K HA 0.304 4.624 4.320 0.000 0.000 0.257 492 K C 0.093 176.311 176.600 -0.637 0.000 0.940 492 K CA -0.605 55.386 56.287 -0.493 0.000 0.811 492 K CB 1.739 34.064 32.500 -0.293 0.000 1.120 492 K HN 0.643 nan 8.250 nan 0.000 0.428 493 T N -0.866 113.414 114.554 -0.457 0.000 3.332 493 T HA 0.174 4.524 4.350 0.000 0.000 0.246 493 T C -0.047 174.456 174.700 -0.328 0.000 0.943 493 T CA -0.330 61.457 62.100 -0.522 0.000 0.922 493 T CB -0.324 68.370 68.868 -0.290 0.000 1.086 493 T HN 0.478 nan 8.240 nan 0.000 0.590 494 E N 0.546 120.583 120.200 -0.271 0.000 2.407 494 E HA 0.322 4.672 4.350 0.000 0.000 0.279 494 E C -1.331 175.193 176.600 -0.127 0.000 1.012 494 E CA -0.795 55.514 56.400 -0.151 0.000 0.800 494 E CB 1.603 31.228 29.700 -0.126 0.000 1.276 494 E HN 0.331 nan 8.360 nan 0.000 0.452 495 E N 1.785 121.945 120.200 -0.067 0.000 2.392 495 E HA 0.083 4.433 4.350 0.000 0.000 0.264 495 E C -0.537 176.058 176.600 -0.008 0.000 1.024 495 E CA -0.004 56.370 56.400 -0.043 0.000 0.903 495 E CB 0.230 29.916 29.700 -0.022 0.000 0.963 495 E HN 0.518 nan 8.360 nan 0.000 0.432 496 N N 1.295 119.995 118.700 -0.000 0.000 2.669 496 N HA -0.222 4.518 4.740 0.000 0.000 0.266 496 N C -0.996 174.598 175.510 0.140 0.000 1.024 496 N CA 0.952 54.047 53.050 0.075 0.000 0.766 496 N CB -1.362 37.185 38.487 0.099 0.000 0.898 496 N HN 0.525 nan 8.380 nan 0.000 0.548 497 A N 0.622 123.470 122.820 0.047 0.000 2.462 497 A HA 0.542 4.862 4.320 0.000 0.000 0.243 497 A C 0.367 178.016 177.584 0.109 0.000 1.076 497 A CA -0.030 52.006 52.037 -0.001 0.000 0.773 497 A CB 0.100 19.035 19.000 -0.109 0.000 1.010 497 A HN 0.504 nan 8.150 nan 0.000 0.493 498 F N 0.791 120.680 119.950 -0.100 0.000 2.685 498 F HA 0.797 5.325 4.527 0.000 0.000 0.315 498 F C -0.669 175.019 175.800 -0.188 0.000 1.126 498 F CA -1.419 56.508 58.000 -0.122 0.000 0.950 498 F CB 1.232 40.173 39.000 -0.098 0.000 1.360 498 F HN 0.680 nan 8.300 nan 0.000 0.469 499 I N 0.251 120.743 120.570 -0.130 0.000 2.910 499 I HA 0.606 4.776 4.170 0.000 0.000 0.310 499 I C -1.519 174.385 176.117 -0.354 0.000 1.043 499 I CA -0.832 60.246 61.300 -0.370 0.000 1.053 499 I CB 2.213 39.924 38.000 -0.481 0.000 1.242 499 I HN 0.699 nan 8.210 nan 0.000 0.452 500 N N 2.797 121.044 118.700 -0.754 0.000 2.479 500 N HA 0.270 5.010 4.740 0.000 0.000 0.261 500 N C -0.660 174.558 175.510 -0.487 0.000 0.979 500 N CA -0.122 52.444 53.050 -0.806 0.000 0.930 500 N CB 1.709 39.166 38.487 -1.717 0.000 1.172 500 N HN 0.860 nan 8.380 nan 0.000 0.499 501 T N 0.677 115.157 114.554 -0.123 0.000 2.898 501 T HA 0.191 4.541 4.350 0.000 0.000 0.301 501 T C 1.029 175.840 174.700 0.185 0.000 1.049 501 T CA -0.355 61.799 62.100 0.090 0.000 1.095 501 T CB 0.815 69.754 68.868 0.119 0.000 0.976 501 T HN 0.201 nan 8.240 nan 0.000 0.539 502 L N 1.284 122.645 121.223 0.230 0.000 2.728 502 L HA 0.602 4.942 4.340 0.000 0.000 0.238 502 L C 0.878 177.856 176.870 0.179 0.000 1.143 502 L CA -0.019 54.978 54.840 0.261 0.000 0.937 502 L CB -0.962 41.228 42.059 0.219 0.000 1.225 502 L HN 1.067 nan 8.230 nan 0.000 0.507 503 A N -1.903 121.002 122.820 0.142 0.000 2.589 503 A HA 0.776 5.096 4.320 0.000 0.000 0.296 503 A C -0.034 177.604 177.584 0.089 0.000 1.062 503 A CA -0.012 52.082 52.037 0.095 0.000 0.686 503 A CB 1.220 20.269 19.000 0.082 0.000 1.282 503 A HN 0.389 nan 8.150 nan 0.000 0.404 504 G N 0.354 109.190 108.800 0.059 0.000 2.555 504 G HA2 0.004 3.964 3.960 0.000 0.000 0.686 504 G HA3 0.004 3.964 3.960 0.000 0.000 0.686 504 G C 0.151 175.075 174.900 0.039 0.000 1.275 504 G CA -0.176 44.958 45.100 0.057 0.000 0.871 504 G HN 1.039 nan 8.290 nan 0.000 0.603 505 R N -0.873 119.653 120.500 0.044 0.000 2.397 505 R HA -0.014 4.327 4.340 0.000 0.000 0.213 505 R C 1.630 177.950 176.300 0.032 0.000 1.102 505 R CA 1.520 57.646 56.100 0.043 0.000 1.040 505 R CB -0.058 30.271 30.300 0.048 0.000 0.844 505 R HN 0.504 nan 8.270 nan 0.000 0.478 506 T N -0.008 114.566 114.554 0.034 0.000 3.332 506 T HA 0.055 4.405 4.350 0.000 0.000 0.304 506 T C -0.171 174.557 174.700 0.047 0.000 0.971 506 T CA -0.284 61.835 62.100 0.032 0.000 0.954 506 T CB 0.219 69.104 68.868 0.028 0.000 1.175 506 T HN 0.244 nan 8.240 nan 0.000 0.519 507 S N 0.136 115.870 115.700 0.058 0.000 2.617 507 S HA 0.400 4.870 4.470 0.000 0.000 0.269 507 S C 1.014 175.706 174.600 0.153 0.000 1.292 507 S CA -0.763 57.507 58.200 0.115 0.000 1.010 507 S CB 0.515 63.785 63.200 0.116 0.000 0.944 507 S HN 0.272 nan 8.310 nan 0.000 0.536 508 F N 1.642 121.650 119.950 0.097 0.000 2.091 508 F HA -0.161 4.366 4.527 0.000 0.000 0.299 508 F C 1.654 177.519 175.800 0.108 0.000 1.103 508 F CA 1.644 59.734 58.000 0.150 0.000 1.228 508 F CB -0.573 38.602 39.000 0.291 0.000 0.984 508 F HN 0.575 nan 8.300 nan 0.000 0.477 509 L N 0.114 121.303 121.223 -0.057 0.000 2.012 509 L HA -0.238 4.102 4.340 0.000 0.000 0.210 509 L C 2.675 179.405 176.870 -0.234 0.000 1.073 509 L CA 1.677 56.402 54.840 -0.192 0.000 0.748 509 L CB -0.774 41.298 42.059 0.022 0.000 0.891 509 L HN 0.079 nan 8.230 nan 0.000 0.431 510 R N -0.280 120.114 120.500 -0.176 0.000 2.249 510 R HA -0.123 4.217 4.340 0.000 0.000 0.230 510 R C 1.998 178.209 176.300 -0.148 0.000 1.121 510 R CA 0.995 56.974 56.100 -0.202 0.000 0.997 510 R CB -0.177 30.024 30.300 -0.166 0.000 0.867 510 R HN 0.376 nan 8.270 nan 0.000 0.465 511 A N -0.105 122.615 122.820 -0.166 0.000 2.195 511 A HA 0.123 4.443 4.320 0.000 0.000 0.210 511 A C 0.238 177.730 177.584 -0.154 0.000 1.165 511 A CA -0.008 51.956 52.037 -0.121 0.000 0.806 511 A CB 0.340 19.296 19.000 -0.073 0.000 0.847 511 A HN 0.013 nan 8.150 nan 0.000 0.482 512 L N 0.711 121.788 121.223 -0.242 0.000 2.350 512 L HA 0.396 4.736 4.340 0.000 0.000 0.275 512 L C -2.413 174.391 176.870 -0.109 0.000 1.099 512 L CA -2.010 52.709 54.840 -0.201 0.000 0.808 512 L CB 0.514 42.400 42.059 -0.287 0.000 1.149 512 L HN -0.057 nan 8.230 nan 0.000 0.442 513 P HA 0.048 nan 4.420 nan 0.000 0.264 513 P C -0.005 177.279 177.300 -0.026 0.000 1.193 513 P CA -0.121 62.959 63.100 -0.032 0.000 0.763 513 P CB 0.481 32.166 31.700 -0.026 0.000 0.810 514 D N 2.558 122.959 120.400 0.002 0.000 2.191 514 D HA -0.243 4.397 4.640 0.000 0.000 0.190 514 D C 1.352 177.658 176.300 0.009 0.000 1.007 514 D CA 1.688 55.699 54.000 0.018 0.000 0.865 514 D CB -0.269 40.556 40.800 0.043 0.000 0.929 514 D HN 0.596 nan 8.370 nan 0.000 0.447 515 E N -0.156 120.045 120.200 0.001 0.000 2.274 515 E HA -0.077 4.273 4.350 0.000 0.000 0.194 515 E C 2.181 178.766 176.600 -0.025 0.000 0.996 515 E CA 0.227 56.624 56.400 -0.006 0.000 0.840 515 E CB 0.201 29.899 29.700 -0.004 0.000 0.772 515 E HN 0.200 nan 8.360 nan 0.000 0.491 516 V N 0.438 120.328 119.914 -0.040 0.000 2.453 516 V HA -0.190 3.930 4.120 0.000 0.000 0.247 516 V C 1.936 177.967 176.094 -0.105 0.000 1.048 516 V CA 1.091 63.349 62.300 -0.071 0.000 1.049 516 V CB -0.276 31.505 31.823 -0.070 0.000 0.672 516 V HN 0.211 nan 8.190 nan 0.000 0.457 517 L N 0.640 121.827 121.223 -0.061 0.000 1.944 517 L HA -0.190 4.150 4.340 0.000 0.000 0.218 517 L C 3.043 179.934 176.870 0.036 0.000 1.075 517 L CA 2.455 57.303 54.840 0.014 0.000 0.767 517 L CB -1.363 40.749 42.059 0.089 0.000 0.890 517 L HN 0.463 nan 8.230 nan 0.000 0.434 518 A N 0.108 122.957 122.820 0.048 0.000 1.929 518 A HA -0.294 4.027 4.320 0.000 0.000 0.221 518 A C 2.021 179.611 177.584 0.010 0.000 1.211 518 A CA 2.509 54.574 52.037 0.046 0.000 0.657 518 A CB -0.807 18.212 19.000 0.032 0.000 0.827 518 A HN 0.589 nan 8.150 nan 0.000 0.462 519 N N -0.473 118.207 118.700 -0.034 0.000 2.300 519 N HA 0.009 4.749 4.740 0.000 0.000 0.179 519 N C 1.968 177.417 175.510 -0.102 0.000 1.016 519 N CA 1.178 54.197 53.050 -0.051 0.000 0.876 519 N CB -0.349 38.108 38.487 -0.050 0.000 0.979 519 N HN 0.503 nan 8.380 nan 0.000 0.432 520 A N 0.466 123.157 122.820 -0.214 0.000 1.902 520 A HA -0.121 4.200 4.320 0.000 0.000 0.217 520 A C 1.096 178.424 177.584 -0.426 0.000 1.181 520 A CA 1.248 53.032 52.037 -0.422 0.000 0.623 520 A CB -0.560 18.003 19.000 -0.729 0.000 0.818 520 A HN 0.306 nan 8.150 nan 0.000 0.443 521 Y N -0.937 119.373 120.300 0.016 0.000 2.467 521 Y HA 0.337 4.887 4.550 0.000 0.000 0.250 521 Y C 0.158 176.064 175.900 0.009 0.000 1.155 521 Y CA -0.207 57.902 58.100 0.015 0.000 1.249 521 Y CB -0.408 38.064 38.460 0.020 0.000 1.146 521 Y HN 0.447 nan 8.280 nan 0.000 0.524 522 Q N 0.922 120.781 119.800 0.098 0.000 2.448 522 Q HA -0.187 4.153 4.340 0.000 0.000 0.357 522 Q C -0.745 175.300 176.000 0.076 0.000 1.443 522 Q CA 0.857 56.699 55.803 0.064 0.000 0.996 522 Q CB -1.906 26.860 28.738 0.048 0.000 1.180 522 Q HN 0.690 nan 8.270 nan 0.000 0.338 523 I N -3.401 117.216 120.570 0.079 0.000 2.994 523 I HA 0.702 4.872 4.170 0.000 0.000 0.306 523 I C 0.342 176.492 176.117 0.055 0.000 1.195 523 I CA -1.145 60.199 61.300 0.073 0.000 1.001 523 I CB 2.047 40.106 38.000 0.098 0.000 1.244 523 I HN 0.148 nan 8.210 nan 0.000 0.437 524 S N 2.411 118.138 115.700 0.044 0.000 2.573 524 S HA 0.263 4.733 4.470 0.000 0.000 0.277 524 S C 0.813 175.439 174.600 0.043 0.000 1.346 524 S CA -0.349 57.873 58.200 0.037 0.000 1.034 524 S CB 0.908 64.126 63.200 0.031 0.000 0.879 524 S HN 0.816 nan 8.310 nan 0.000 0.528 525 R N 0.408 120.931 120.500 0.038 0.000 2.293 525 R HA -0.045 4.295 4.340 0.000 0.000 0.219 525 R C 2.050 178.380 176.300 0.050 0.000 1.091 525 R CA 0.971 57.097 56.100 0.043 0.000 1.004 525 R CB -0.133 30.189 30.300 0.036 0.000 0.865 525 R HN 0.712 nan 8.270 nan 0.000 0.469 526 E N 0.988 121.214 120.200 0.044 0.000 2.060 526 E HA -0.136 4.214 4.350 0.000 0.000 0.189 526 E C 1.755 178.387 176.600 0.053 0.000 0.974 526 E CA 1.019 57.447 56.400 0.046 0.000 0.808 526 E CB 0.213 29.933 29.700 0.034 0.000 0.768 526 E HN 0.378 nan 8.360 nan 0.000 0.453 527 Q N -0.000 119.827 119.800 0.046 0.000 2.096 527 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 527 Q C 2.093 178.122 176.000 0.047 0.000 0.982 527 Q CA 1.485 57.313 55.803 0.042 0.000 0.850 527 Q CB -0.143 28.617 28.738 0.037 0.000 0.901 527 Q HN 0.217 nan 8.270 nan 0.000 0.422 528 A N 1.108 123.964 122.820 0.060 0.000 1.933 528 A HA -0.159 4.161 4.320 0.000 0.000 0.218 528 A C 1.908 179.523 177.584 0.052 0.000 1.175 528 A CA 1.062 53.138 52.037 0.065 0.000 0.628 528 A CB -0.267 18.777 19.000 0.074 0.000 0.814 528 A HN 0.189 nan 8.150 nan 0.000 0.444 529 R N -0.678 119.876 120.500 0.090 0.000 2.236 529 R HA -0.017 4.323 4.340 0.000 0.000 0.208 529 R C 2.059 178.466 176.300 0.179 0.000 1.036 529 R CA 0.952 57.156 56.100 0.173 0.000 1.001 529 R CB -0.155 30.280 30.300 0.225 0.000 0.896 529 R HN 0.698 nan 8.270 nan 0.000 0.464 530 Q N 0.534 120.392 119.800 0.096 0.000 2.061 530 Q HA 0.017 4.357 4.340 0.000 0.000 0.195 530 Q C 2.250 178.267 176.000 0.028 0.000 0.967 530 Q CA 0.730 56.578 55.803 0.076 0.000 0.829 530 Q CB 0.003 28.772 28.738 0.052 0.000 0.900 530 Q HN 0.232 nan 8.270 nan 0.000 0.450 531 L N 1.057 122.278 121.223 -0.003 0.000 2.011 531 L HA -0.350 3.990 4.340 0.000 0.000 0.225 531 L C 2.452 179.269 176.870 -0.090 0.000 1.084 531 L CA 1.734 56.550 54.840 -0.039 0.000 0.791 531 L CB -0.633 41.401 42.059 -0.042 0.000 0.898 531 L HN 0.248 nan 8.230 nan 0.000 0.440 532 K N -0.896 119.397 120.400 -0.180 0.000 2.002 532 K HA -0.183 4.137 4.320 0.000 0.000 0.209 532 K C 1.634 177.939 176.600 -0.492 0.000 1.048 532 K CA 1.889 57.890 56.287 -0.477 0.000 0.930 532 K CB -0.150 31.787 32.500 -0.939 0.000 0.714 532 K HN 0.334 nan 8.250 nan 0.000 0.438 533 Y N -0.565 119.745 120.300 0.017 0.000 2.500 533 Y HA 0.178 4.728 4.550 0.000 0.000 0.246 533 Y C 1.366 177.275 175.900 0.015 0.000 1.146 533 Y CA -0.464 57.645 58.100 0.015 0.000 1.230 533 Y CB 0.121 38.587 38.460 0.010 0.000 1.214 533 Y HN 0.002 nan 8.280 nan 0.000 0.526 534 N N 1.091 119.859 118.700 0.114 0.000 2.142 534 N HA -0.105 4.635 4.740 0.000 0.000 0.186 534 N C 0.896 176.444 175.510 0.063 0.000 1.023 534 N CA 0.813 53.910 53.050 0.079 0.000 0.852 534 N CB -0.086 38.432 38.487 0.052 0.000 0.998 534 N HN 0.063 nan 8.380 nan 0.000 0.424 535 R N 2.020 122.551 120.500 0.053 0.000 2.242 535 R HA 0.116 4.456 4.340 0.000 0.000 0.334 535 R C -0.237 176.098 176.300 0.059 0.000 1.071 535 R CA 0.145 56.275 56.100 0.050 0.000 0.922 535 R CB 0.097 30.425 30.300 0.046 0.000 1.023 535 R HN -0.020 nan 8.270 nan 0.000 0.458 536 Q N 2.648 122.481 119.800 0.055 0.000 2.242 536 Q HA 0.199 4.539 4.340 0.000 0.000 0.246 536 Q C -0.714 175.309 176.000 0.037 0.000 0.883 536 Q CA 0.205 56.041 55.803 0.054 0.000 0.984 536 Q CB 0.474 29.240 28.738 0.047 0.000 1.096 536 Q HN 0.637 nan 8.270 nan 0.000 0.452 537 E N -1.326 118.897 120.200 0.038 0.000 2.378 537 E HA 0.273 4.623 4.350 0.000 0.000 0.265 537 E C 0.667 177.292 176.600 0.042 0.000 0.932 537 E CA -0.179 56.238 56.400 0.028 0.000 0.795 537 E CB 1.536 31.250 29.700 0.023 0.000 1.296 537 E HN 0.089 nan 8.360 nan 0.000 0.438 538 T N -1.859 112.717 114.554 0.037 0.000 2.914 538 T HA 0.146 4.496 4.350 0.000 0.000 0.240 538 T C 1.474 176.224 174.700 0.083 0.000 1.025 538 T CA 0.558 62.688 62.100 0.050 0.000 1.198 538 T CB -0.086 68.802 68.868 0.032 0.000 0.892 538 T HN 0.412 nan 8.240 nan 0.000 0.417 539 I N 0.814 121.434 120.570 0.085 0.000 3.812 539 I HA 0.436 4.606 4.170 0.000 0.000 0.292 539 I C 1.246 177.481 176.117 0.198 0.000 1.206 539 I CA -0.230 61.163 61.300 0.155 0.000 1.370 539 I CB 0.202 38.276 38.000 0.124 0.000 1.328 539 I HN 0.285 nan 8.210 nan 0.000 0.453 540 A N 3.412 126.287 122.820 0.091 0.000 2.437 540 A HA 0.561 4.881 4.320 0.000 0.000 0.303 540 A C -0.295 177.368 177.584 0.130 0.000 1.324 540 A CA -0.110 52.008 52.037 0.134 0.000 0.983 540 A CB -0.581 18.308 19.000 -0.185 0.000 1.142 540 A HN 0.278 nan 8.150 nan 0.000 0.541 541 L N 3.608 124.956 121.223 0.209 0.000 2.255 541 L HA 0.297 4.637 4.340 0.000 0.000 0.289 541 L C 0.793 177.741 176.870 0.129 0.000 1.046 541 L CA -0.496 54.425 54.840 0.135 0.000 0.816 541 L CB 1.265 43.403 42.059 0.132 0.000 1.197 541 L HN 0.776 nan 8.230 nan 0.000 0.427 542 S N 1.633 117.382 115.700 0.081 0.000 2.516 542 S HA 0.226 4.697 4.470 0.000 0.000 0.282 542 S C 0.345 174.986 174.600 0.069 0.000 1.286 542 S CA -0.696 57.550 58.200 0.076 0.000 1.066 542 S CB 1.110 64.335 63.200 0.041 0.000 0.884 542 S HN 0.701 nan 8.310 nan 0.000 0.491 543 S N 0.000 115.746 115.700 0.076 0.000 2.498 543 S HA 0.000 4.470 4.470 0.000 0.000 0.327 543 S CA 0.000 58.234 58.200 0.056 0.000 1.107 543 S CB 0.000 63.232 63.200 0.054 0.000 0.593 543 S HN 0.000 nan 8.310 nan 0.000 0.517