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 1kob_1_A DATA FIRST_RESID 23 DATA SEQUENCE INDYDKFYED IWKKYVPQPV EVKQGSVYDY YDILEELGSG AFGVVHRCVE DATA SEQUENCE KATGRVFVAK FINTPYPLDK YTVKNEISIM NQLHHPKLIN LHDAFEDKYE DATA SEQUENCE MVLILEFLSG GELFDRIAAE DYKMSEAEVI NYMRQACEGL KHMHEHSIVH DATA SEQUENCE LDIKPENIMC ETKKASSVKI IDFGLATKLN PDEIVKVTTA TAEFAAPEIV DATA SEQUENCE DREPVGFYTD MWAIGVLGYV LLSGLSPFAG EDDLETLQNV KRCDWEFDED DATA SEQUENCE AFSSVSPEAK DFIKNLLQKE PRKRLTVHDA LEHPWLKGDH SNLTSRIPSS DATA SEQUENCE RYNKIRQKIK EKYADWPAPQ PAIGRIANFS SLRKHRPQEY QIYDSYFDRK DATA SEQUENCE EA 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.030 176.117 -0.145 0.000 1.063 23 I CA 0.000 61.216 61.300 -0.140 0.000 1.566 23 I CB 0.000 37.787 38.000 -0.354 0.000 1.214 24 N N 1.302 119.924 118.700 -0.130 0.000 2.415 24 N HA 0.029 4.768 4.740 -0.001 0.000 0.174 24 N C -0.510 174.953 175.510 -0.078 0.000 1.048 24 N CA 0.409 53.417 53.050 -0.069 0.000 0.895 24 N CB 0.669 39.133 38.487 -0.039 0.000 1.036 24 N HN 0.508 nan 8.380 nan 0.000 0.449 25 D N -0.851 119.446 120.400 -0.171 0.000 2.549 25 D HA 0.169 4.808 4.640 -0.001 0.000 0.251 25 D C -0.349 175.810 176.300 -0.236 0.000 1.153 25 D CA -0.525 53.397 54.000 -0.130 0.000 0.861 25 D CB 0.834 41.561 40.800 -0.122 0.000 1.207 25 D HN -0.062 nan 8.370 nan 0.000 0.543 26 Y N 1.189 121.513 120.300 0.039 0.000 2.517 26 Y HA 0.031 4.581 4.550 0.001 0.000 0.281 26 Y C 1.546 177.533 175.900 0.145 0.000 1.125 26 Y CA 0.246 58.451 58.100 0.176 0.000 1.283 26 Y CB 0.360 39.056 38.460 0.393 0.000 1.042 26 Y HN 0.388 nan 8.280 nan 0.000 0.547 27 D N 0.284 120.798 120.400 0.191 0.000 2.265 27 D HA -0.149 4.490 4.640 -0.001 0.000 0.208 27 D C 1.376 177.710 176.300 0.057 0.000 0.977 27 D CA 1.237 55.335 54.000 0.163 0.000 0.871 27 D CB -0.127 40.717 40.800 0.073 0.000 0.925 27 D HN 0.302 nan 8.370 nan 0.000 0.485 28 K N -0.610 119.665 120.400 -0.209 0.000 2.487 28 K HA 0.030 4.349 4.320 -0.001 0.000 0.192 28 K C 0.491 176.872 176.600 -0.366 0.000 1.027 28 K CA 0.162 56.258 56.287 -0.319 0.000 1.054 28 K CB 0.212 32.459 32.500 -0.421 0.000 0.824 28 K HN 0.134 nan 8.250 nan 0.000 0.510 29 F N -0.992 118.934 119.950 -0.041 0.000 2.704 29 F HA 0.128 4.655 4.527 0.001 0.000 0.304 29 F C 0.546 176.213 175.800 -0.222 0.000 1.094 29 F CA -1.147 56.691 58.000 -0.270 0.000 1.275 29 F CB -0.298 38.337 39.000 -0.607 0.000 1.073 29 F HN -0.073 nan 8.300 nan 0.000 0.586 30 Y N 2.291 122.682 120.300 0.151 0.000 2.377 30 Y HA 0.373 4.922 4.550 -0.001 0.000 0.330 30 Y C 0.012 175.985 175.900 0.121 0.000 1.108 30 Y CA -0.468 57.784 58.100 0.254 0.000 1.308 30 Y CB 0.368 39.005 38.460 0.295 0.000 1.216 30 Y HN 0.105 nan 8.280 nan 0.000 0.518 31 E N 4.842 124.543 120.200 -0.832 0.000 2.278 31 E HA 0.094 4.444 4.350 -0.001 0.000 0.272 31 E C -1.726 174.466 176.600 -0.679 0.000 0.890 31 E CA -0.898 55.182 56.400 -0.534 0.000 0.770 31 E CB 0.926 30.471 29.700 -0.259 0.000 1.212 31 E HN 0.633 nan 8.360 nan 0.000 0.415 32 D N 5.636 125.855 120.400 -0.302 0.000 2.398 32 D HA 0.001 4.641 4.640 -0.001 0.000 0.250 32 D C 1.521 177.834 176.300 0.023 0.000 1.287 32 D CA -0.064 53.932 54.000 -0.008 0.000 0.992 32 D CB 0.067 40.970 40.800 0.172 0.000 1.071 32 D HN 0.632 nan 8.370 nan 0.000 0.514 33 I N 0.069 120.636 120.570 -0.004 0.000 2.399 33 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 33 I C 1.292 177.351 176.117 -0.096 0.000 1.146 33 I CA 0.918 62.210 61.300 -0.014 0.000 1.412 33 I CB -0.383 37.536 38.000 -0.135 0.000 1.076 33 I HN 0.236 nan 8.210 nan 0.000 0.432 34 W N 1.480 122.818 121.300 0.064 0.000 2.519 34 W HA 0.023 4.682 4.660 -0.001 0.000 0.266 34 W C 2.279 178.791 176.519 -0.011 0.000 1.253 34 W CA 0.243 57.605 57.345 0.027 0.000 1.274 34 W CB -0.085 29.375 29.460 0.001 0.000 1.114 34 W HN -0.038 nan 8.180 nan 0.000 0.596 35 K N 0.079 120.555 120.400 0.127 0.000 2.305 35 K HA 0.007 4.326 4.320 -0.001 0.000 0.199 35 K C 1.623 178.169 176.600 -0.090 0.000 1.047 35 K CA 0.923 57.230 56.287 0.033 0.000 0.976 35 K CB -0.078 32.437 32.500 0.025 0.000 0.765 35 K HN 0.196 nan 8.250 nan 0.000 0.474 36 K N -0.977 119.296 120.400 -0.211 0.000 2.365 36 K HA 0.101 4.421 4.320 -0.001 0.000 0.195 36 K C -0.299 175.816 176.600 -0.809 0.000 1.079 36 K CA 0.241 56.201 56.287 -0.546 0.000 0.979 36 K CB 0.641 32.703 32.500 -0.731 0.000 0.929 36 K HN -0.093 nan 8.250 nan 0.000 0.523 37 Y N -1.165 119.056 120.300 -0.131 0.000 2.665 37 Y HA 0.456 5.005 4.550 -0.001 0.000 0.336 37 Y C -0.782 174.980 175.900 -0.231 0.000 1.085 37 Y CA -1.331 56.671 58.100 -0.163 0.000 1.096 37 Y CB 1.737 40.087 38.460 -0.184 0.000 1.301 37 Y HN -0.464 nan 8.280 nan 0.000 0.493 38 V N 2.400 122.311 119.914 -0.004 0.000 2.325 38 V HA 0.368 4.487 4.120 -0.001 0.000 0.280 38 V C -2.480 173.518 176.094 -0.159 0.000 1.016 38 V CA -2.006 60.242 62.300 -0.087 0.000 0.818 38 V CB 0.919 32.751 31.823 0.014 0.000 1.019 38 V HN 0.529 nan 8.190 nan 0.000 0.434 39 P HA 0.134 nan 4.420 nan 0.000 0.264 39 P C -0.404 176.690 177.300 -0.343 0.000 1.183 39 P CA 0.191 63.017 63.100 -0.457 0.000 0.763 39 P CB 0.428 31.670 31.700 -0.763 0.000 0.807 40 Q N 3.580 123.238 119.800 -0.237 0.000 2.248 40 Q HA 0.452 4.792 4.340 -0.001 0.000 0.263 40 Q C -2.215 173.816 176.000 0.052 0.000 1.007 40 Q CA -2.082 53.686 55.803 -0.059 0.000 0.877 40 Q CB 0.574 29.271 28.738 -0.068 0.000 1.315 40 Q HN 0.361 nan 8.270 nan 0.000 0.454 41 P HA 0.138 nan 4.420 nan 0.000 0.271 41 P C -0.514 176.775 177.300 -0.019 0.000 1.218 41 P CA -0.186 62.985 63.100 0.118 0.000 0.780 41 P CB 0.729 32.458 31.700 0.047 0.000 0.901 42 V N 2.632 122.516 119.914 -0.050 0.000 2.539 42 V HA 0.271 4.390 4.120 -0.001 0.000 0.292 42 V C 0.533 176.540 176.094 -0.146 0.000 1.045 42 V CA -0.279 61.939 62.300 -0.138 0.000 0.945 42 V CB 1.079 32.806 31.823 -0.159 0.000 0.993 42 V HN 0.545 nan 8.190 nan 0.000 0.464 43 E N 2.069 122.155 120.200 -0.190 0.000 2.199 43 E HA 0.456 4.806 4.350 -0.001 0.000 0.265 43 E C -1.170 175.280 176.600 -0.251 0.000 0.882 43 E CA -0.693 55.597 56.400 -0.183 0.000 0.759 43 E CB 2.324 31.931 29.700 -0.155 0.000 1.148 43 E HN 0.496 nan 8.360 nan 0.000 0.412 44 V N 3.773 123.550 119.914 -0.228 0.000 2.529 44 V HA 0.002 4.121 4.120 -0.001 0.000 0.292 44 V C 0.224 176.135 176.094 -0.305 0.000 1.028 44 V CA 0.262 62.398 62.300 -0.274 0.000 1.074 44 V CB 0.116 31.822 31.823 -0.195 0.000 0.958 44 V HN 0.580 nan 8.190 nan 0.000 0.481 45 K N 3.680 123.800 120.400 -0.468 0.000 2.118 45 K HA 0.378 4.698 4.320 -0.001 0.000 0.267 45 K C 0.373 176.836 176.600 -0.230 0.000 0.991 45 K CA -0.623 55.408 56.287 -0.428 0.000 0.916 45 K CB 0.977 33.014 32.500 -0.771 0.000 1.041 45 K HN 0.506 nan 8.250 nan 0.000 0.455 46 Q N 1.060 120.805 119.800 -0.092 0.000 2.211 46 Q HA 0.145 4.484 4.340 -0.001 0.000 0.231 46 Q C 0.430 176.485 176.000 0.092 0.000 0.865 46 Q CA -0.143 55.658 55.803 -0.003 0.000 0.997 46 Q CB 1.091 29.821 28.738 -0.014 0.000 1.101 46 Q HN 0.806 nan 8.270 nan 0.000 0.468 47 G N 0.195 109.113 108.800 0.196 0.000 2.606 47 G HA2 0.345 4.305 3.960 -0.001 0.000 0.262 47 G HA3 0.345 4.305 3.960 -0.001 0.000 0.262 47 G C -0.626 174.490 174.900 0.361 0.000 1.394 47 G CA -0.343 44.946 45.100 0.314 0.000 1.044 47 G HN 0.126 nan 8.290 nan 0.000 0.553 48 S N -2.046 113.826 115.700 0.286 0.000 2.617 48 S HA 0.309 4.779 4.470 -0.001 0.000 0.283 48 S C 1.403 175.918 174.600 -0.142 0.000 1.189 48 S CA -0.682 57.595 58.200 0.128 0.000 1.036 48 S CB 1.472 64.777 63.200 0.176 0.000 1.014 48 S HN 0.382 nan 8.310 nan 0.000 0.522 49 V N 4.020 123.620 119.914 -0.524 0.000 2.667 49 V HA -0.061 4.058 4.120 -0.001 0.000 0.252 49 V C 1.067 176.848 176.094 -0.522 0.000 1.065 49 V CA 1.272 62.978 62.300 -0.990 0.000 1.083 49 V CB -1.119 30.098 31.823 -1.009 0.000 0.692 49 V HN 0.923 nan 8.190 nan 0.000 0.468 50 Y N 0.478 120.744 120.300 -0.056 0.000 2.553 50 Y HA 0.051 4.600 4.550 -0.001 0.000 0.303 50 Y C 1.723 177.614 175.900 -0.015 0.000 1.194 50 Y CA 0.379 58.475 58.100 -0.005 0.000 1.305 50 Y CB -0.583 37.874 38.460 -0.006 0.000 1.045 50 Y HN 0.308 nan 8.280 nan 0.000 0.514 51 D N -2.583 117.855 120.400 0.064 0.000 2.423 51 D HA 0.009 4.649 4.640 -0.001 0.000 0.212 51 D C 0.892 177.024 176.300 -0.280 0.000 1.060 51 D CA 0.856 54.800 54.000 -0.093 0.000 0.872 51 D CB 0.057 40.775 40.800 -0.137 0.000 1.012 51 D HN 0.316 nan 8.370 nan 0.000 0.503 52 Y N -1.547 118.743 120.300 -0.017 0.000 2.430 52 Y HA 0.263 4.813 4.550 -0.001 0.000 0.254 52 Y C -0.156 175.501 175.900 -0.404 0.000 1.088 52 Y CA -0.162 57.856 58.100 -0.136 0.000 1.267 52 Y CB 0.603 39.076 38.460 0.020 0.000 1.204 52 Y HN -0.200 nan 8.280 nan 0.000 0.515 53 Y N -0.446 119.880 120.300 0.044 0.000 2.581 53 Y HA 0.439 4.989 4.550 -0.001 0.000 0.345 53 Y C -0.709 175.195 175.900 0.007 0.000 1.036 53 Y CA -2.010 56.097 58.100 0.011 0.000 1.042 53 Y CB 1.219 39.651 38.460 -0.045 0.000 1.289 53 Y HN -0.246 nan 8.280 nan 0.000 0.471 54 D N 2.131 122.645 120.400 0.190 0.000 2.392 54 D HA 0.311 4.950 4.640 -0.001 0.000 0.228 54 D C -0.678 175.718 176.300 0.159 0.000 1.074 54 D CA -0.162 53.926 54.000 0.147 0.000 0.838 54 D CB 1.393 42.244 40.800 0.086 0.000 1.067 54 D HN 0.255 nan 8.370 nan 0.000 0.511 55 I N 4.120 124.797 120.570 0.179 0.000 2.352 55 I HA 0.182 4.352 4.170 -0.001 0.000 0.290 55 I C 1.028 177.226 176.117 0.135 0.000 1.036 55 I CA -0.094 61.296 61.300 0.150 0.000 1.336 55 I CB 0.559 38.661 38.000 0.170 0.000 1.407 55 I HN 0.235 nan 8.210 nan 0.000 0.497 56 L N 5.150 126.466 121.223 0.156 0.000 2.793 56 L HA 0.345 4.684 4.340 -0.001 0.000 0.188 56 L C 0.639 177.682 176.870 0.288 0.000 1.949 56 L CA -0.871 54.065 54.840 0.159 0.000 2.556 56 L CB -0.057 42.055 42.059 0.089 0.000 2.898 56 L HN 0.511 nan 8.230 nan 0.000 0.621 57 E N 0.044 120.384 120.200 0.233 0.000 2.409 57 E HA 0.041 4.390 4.350 -0.001 0.000 0.257 57 E C -0.657 176.045 176.600 0.170 0.000 1.150 57 E CA -0.334 56.203 56.400 0.228 0.000 0.942 57 E CB 0.351 30.154 29.700 0.171 0.000 0.979 57 E HN 0.310 nan 8.360 nan 0.000 0.447 58 E N 1.700 121.872 120.200 -0.047 0.000 2.130 58 E HA 0.078 4.427 4.350 -0.001 0.000 0.284 58 E C 0.101 176.619 176.600 -0.136 0.000 1.018 58 E CA -0.311 55.878 56.400 -0.352 0.000 0.817 58 E CB 0.500 29.951 29.700 -0.415 0.000 1.078 58 E HN 0.650 nan 8.360 nan 0.000 0.396 59 L N 3.265 124.408 121.223 -0.134 0.000 2.375 59 L HA 0.351 4.691 4.340 -0.001 0.000 0.215 59 L C 1.060 177.854 176.870 -0.127 0.000 1.108 59 L CA 0.306 55.077 54.840 -0.114 0.000 0.830 59 L CB 0.125 42.106 42.059 -0.129 0.000 0.959 59 L HN 0.579 nan 8.230 nan 0.000 0.457 60 G N -0.631 108.085 108.800 -0.141 0.000 2.519 60 G HA2 0.448 4.408 3.960 -0.001 0.000 0.292 60 G HA3 0.448 4.408 3.960 -0.001 0.000 0.292 60 G C -1.392 173.430 174.900 -0.130 0.000 1.507 60 G CA -0.355 44.669 45.100 -0.127 0.000 0.806 60 G HN -0.054 nan 8.290 nan 0.000 0.523 61 S N -0.899 114.744 115.700 -0.095 0.000 2.566 61 S HA 0.980 5.450 4.470 -0.001 0.000 0.298 61 S C 0.178 174.569 174.600 -0.349 0.000 1.083 61 S CA -0.254 57.884 58.200 -0.104 0.000 0.978 61 S CB 2.250 65.496 63.200 0.077 0.000 1.073 61 S HN 2.021 nan 8.310 nan 0.000 0.491 62 G N -0.441 107.935 108.800 -0.706 0.000 2.619 62 G HA2 0.620 4.579 3.960 -0.001 0.000 0.305 62 G HA3 0.620 4.579 3.960 -0.001 0.000 0.305 62 G C 0.361 174.318 174.900 -1.573 0.000 1.330 62 G CA -0.220 43.979 45.100 -1.501 0.000 0.789 62 G HN 0.962 nan 8.290 nan 0.000 0.487 63 A N -1.042 121.032 122.820 -1.243 0.000 2.015 63 A HA 0.258 4.577 4.320 -0.001 0.000 0.219 63 A C 1.474 178.661 177.584 -0.661 0.000 1.163 63 A CA 1.592 53.206 52.037 -0.706 0.000 0.646 63 A CB -0.440 18.221 19.000 -0.565 0.000 0.806 63 A HN 0.529 nan 8.150 nan 0.000 0.448 64 F N -1.483 118.374 119.950 -0.156 0.000 2.678 64 F HA 0.472 4.999 4.527 -0.001 0.000 0.305 64 F C 1.365 177.135 175.800 -0.051 0.000 1.090 64 F CA 0.400 58.361 58.000 -0.065 0.000 1.272 64 F CB 0.408 39.370 39.000 -0.063 0.000 1.060 64 F HN 0.424 nan 8.300 nan 0.000 0.576 65 G N 0.068 108.877 108.800 0.016 0.000 2.288 65 G HA2 0.309 4.269 3.960 -0.001 0.000 0.227 65 G HA3 0.309 4.269 3.960 -0.001 0.000 0.227 65 G C -1.592 173.303 174.900 -0.008 0.000 1.339 65 G CA -0.360 44.769 45.100 0.048 0.000 1.057 65 G HN 0.416 nan 8.290 nan 0.000 0.470 66 V N -2.667 117.300 119.914 0.088 0.000 3.078 66 V HA 0.911 5.030 4.120 -0.001 0.000 0.311 66 V C -0.444 175.749 176.094 0.165 0.000 1.138 66 V CA -1.069 61.266 62.300 0.059 0.000 1.007 66 V CB 1.695 33.542 31.823 0.040 0.000 1.045 66 V HN 1.296 nan 8.190 nan 0.000 0.432 67 V N 3.227 123.160 119.914 0.031 0.000 2.378 67 V HA 0.576 4.696 4.120 -0.001 0.000 0.288 67 V C -0.445 175.657 176.094 0.013 0.000 1.016 67 V CA -0.209 62.125 62.300 0.057 0.000 0.840 67 V CB 0.887 32.680 31.823 -0.051 0.000 0.994 67 V HN 0.998 nan 8.190 nan 0.000 0.431 68 H N 3.390 122.557 119.070 0.162 0.000 2.621 68 H HA 0.517 5.073 4.556 -0.001 0.000 0.360 68 H C -0.244 175.165 175.328 0.136 0.000 1.163 68 H CA -0.794 55.349 56.048 0.159 0.000 1.194 68 H CB 2.488 32.394 29.762 0.241 0.000 1.649 68 H HN 0.524 nan 8.280 nan 0.000 0.532 69 R N 1.089 121.744 120.500 0.259 0.000 2.490 69 R HA 0.393 4.732 4.340 -0.001 0.000 0.278 69 R C -0.671 175.724 176.300 0.158 0.000 1.069 69 R CA -0.126 56.093 56.100 0.197 0.000 1.080 69 R CB 0.336 30.730 30.300 0.156 0.000 1.030 69 R HN 0.725 nan 8.270 nan 0.000 0.491 70 C N 0.315 119.688 119.300 0.122 0.000 3.241 70 C HA 0.768 5.227 4.460 -0.001 0.000 0.312 70 C C -1.138 173.934 174.990 0.137 0.000 1.350 70 C CA -0.953 58.145 59.018 0.133 0.000 1.415 70 C CB 1.125 28.944 27.740 0.131 0.000 1.770 70 C HN 0.510 nan 8.230 nan 0.000 0.466 71 V N 1.351 121.371 119.914 0.176 0.000 2.588 71 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 71 V C -0.111 176.103 176.094 0.201 0.000 1.042 71 V CA -0.021 62.351 62.300 0.119 0.000 0.877 71 V CB 1.617 33.434 31.823 -0.009 0.000 0.996 71 V HN 0.998 nan 8.190 nan 0.000 0.425 72 E N 3.720 124.030 120.200 0.183 0.000 2.292 72 E HA 0.101 4.450 4.350 -0.001 0.000 0.265 72 E C 0.897 177.438 176.600 -0.098 0.000 1.093 72 E CA -0.078 56.274 56.400 -0.079 0.000 0.922 72 E CB 0.565 30.314 29.700 0.083 0.000 1.001 72 E HN 0.519 nan 8.360 nan 0.000 0.444 73 K N 2.959 123.268 120.400 -0.151 0.000 2.218 73 K HA -0.213 4.107 4.320 -0.001 0.000 0.205 73 K C 1.587 178.147 176.600 -0.066 0.000 1.046 73 K CA 1.301 57.537 56.287 -0.084 0.000 0.933 73 K CB -0.001 32.447 32.500 -0.087 0.000 0.728 73 K HN 0.503 nan 8.250 nan 0.000 0.454 74 A N 0.723 123.500 122.820 -0.073 0.000 2.119 74 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 74 A C 1.835 179.409 177.584 -0.017 0.000 1.152 74 A CA 1.552 53.568 52.037 -0.037 0.000 0.708 74 A CB -0.102 18.886 19.000 -0.019 0.000 0.805 74 A HN 0.421 nan 8.150 nan 0.000 0.460 75 T N -7.049 107.495 114.554 -0.017 0.000 3.130 75 T HA 0.418 4.768 4.350 -0.001 0.000 0.288 75 T C 1.290 175.977 174.700 -0.022 0.000 0.936 75 T CA 1.001 63.097 62.100 -0.006 0.000 0.897 75 T CB 0.115 68.989 68.868 0.010 0.000 1.178 75 T HN 1.648 nan 8.240 nan 0.000 0.543 76 G N 2.153 110.932 108.800 -0.035 0.000 2.168 76 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.263 76 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.263 76 G C 0.133 174.976 174.900 -0.095 0.000 0.977 76 G CA 0.104 45.174 45.100 -0.050 0.000 0.659 76 G HN 0.722 nan 8.290 nan 0.000 0.533 77 R N -0.130 120.295 120.500 -0.125 0.000 2.442 77 R HA 0.404 4.743 4.340 -0.001 0.000 0.291 77 R C 0.333 176.378 176.300 -0.425 0.000 1.069 77 R CA -0.263 55.655 56.100 -0.304 0.000 1.022 77 R CB 0.990 31.055 30.300 -0.392 0.000 0.976 77 R HN 0.085 nan 8.270 nan 0.000 0.443 78 V N 5.825 125.425 119.914 -0.522 0.000 2.432 78 V HA 0.314 4.433 4.120 -0.001 0.000 0.275 78 V C -0.227 175.512 176.094 -0.591 0.000 1.043 78 V CA 0.165 62.177 62.300 -0.479 0.000 0.925 78 V CB 0.461 31.976 31.823 -0.514 0.000 0.985 78 V HN 0.537 nan 8.190 nan 0.000 0.466 79 F N 3.059 123.009 119.950 0.001 0.000 2.814 79 F HA 0.696 5.223 4.527 0.000 0.000 0.353 79 F C -0.024 175.870 175.800 0.157 0.000 1.177 79 F CA -0.992 57.060 58.000 0.086 0.000 1.036 79 F CB 1.754 40.758 39.000 0.007 0.000 1.455 79 F HN 0.089 nan 8.300 nan 0.000 0.520 80 V N 1.208 121.347 119.914 0.375 0.000 2.444 80 V HA 0.707 4.827 4.120 -0.001 0.000 0.294 80 V C -0.732 175.387 176.094 0.041 0.000 1.022 80 V CA -0.902 61.521 62.300 0.204 0.000 0.850 80 V CB 1.242 33.156 31.823 0.150 0.000 0.992 80 V HN 0.786 nan 8.190 nan 0.000 0.426 81 A N 5.208 128.028 122.820 -0.001 0.000 2.253 81 A HA 0.545 4.865 4.320 -0.001 0.000 0.316 81 A C -0.047 177.446 177.584 -0.152 0.000 1.327 81 A CA -0.446 51.468 52.037 -0.204 0.000 0.917 81 A CB 0.210 19.031 19.000 -0.299 0.000 1.162 81 A HN 0.739 nan 8.150 nan 0.000 0.535 82 K N 3.508 123.783 120.400 -0.208 0.000 2.268 82 K HA 0.429 4.749 4.320 -0.001 0.000 0.276 82 K C -1.505 174.993 176.600 -0.170 0.000 1.080 82 K CA -0.234 55.995 56.287 -0.096 0.000 0.910 82 K CB 0.189 32.647 32.500 -0.070 0.000 1.163 82 K HN 0.538 nan 8.250 nan 0.000 0.465 83 F N 5.209 125.164 119.950 0.007 0.000 2.420 83 F HA 0.347 4.874 4.527 -0.001 0.000 0.352 83 F C 0.375 176.194 175.800 0.031 0.000 1.108 83 F CA -0.482 57.528 58.000 0.017 0.000 1.162 83 F CB 0.742 39.769 39.000 0.046 0.000 1.118 83 F HN 0.256 nan 8.300 nan 0.000 0.510 84 I N 3.834 124.507 120.570 0.171 0.000 2.406 84 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 84 I C -0.530 175.682 176.117 0.158 0.000 0.999 84 I CA -0.959 60.424 61.300 0.138 0.000 1.124 84 I CB 1.337 39.369 38.000 0.054 0.000 1.289 84 I HN 0.434 nan 8.210 nan 0.000 0.441 85 N N 4.437 123.241 118.700 0.173 0.000 2.420 85 N HA 0.139 4.879 4.740 -0.001 0.000 0.262 85 N C -0.046 175.553 175.510 0.148 0.000 1.144 85 N CA 0.108 53.250 53.050 0.153 0.000 0.952 85 N CB 0.998 39.565 38.487 0.133 0.000 1.081 85 N HN 0.644 nan 8.380 nan 0.000 0.480 86 T N -0.832 113.806 114.554 0.140 0.000 3.401 86 T HA 0.272 4.621 4.350 -0.001 0.000 0.341 86 T C -1.711 173.072 174.700 0.138 0.000 1.674 86 T CA -1.500 60.687 62.100 0.145 0.000 1.600 86 T CB 1.520 70.474 68.868 0.142 0.000 0.974 86 T HN 0.184 nan 8.240 nan 0.000 0.672 87 P HA -0.066 nan 4.420 nan 0.000 0.218 87 P C -0.310 176.870 177.300 -0.201 0.000 1.148 87 P CA 0.909 63.886 63.100 -0.205 0.000 0.822 87 P CB -0.004 31.399 31.700 -0.496 0.000 0.784 88 Y N -1.974 118.410 120.300 0.141 0.000 2.468 88 Y HA 0.374 4.924 4.550 -0.001 0.000 0.342 88 Y C -1.347 174.651 175.900 0.163 0.000 1.021 88 Y CA -2.910 55.268 58.100 0.130 0.000 1.079 88 Y CB -0.050 38.460 38.460 0.083 0.000 1.226 88 Y HN -0.271 nan 8.280 nan 0.000 0.460 89 P HA -0.192 nan 4.420 nan 0.000 0.217 89 P C 1.247 178.738 177.300 0.318 0.000 1.148 89 P CA 1.726 64.998 63.100 0.287 0.000 0.834 89 P CB 0.246 32.086 31.700 0.232 0.000 0.783 90 L N -1.197 120.162 121.223 0.227 0.000 2.217 90 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 90 L C 1.824 178.887 176.870 0.321 0.000 1.107 90 L CA 1.143 56.086 54.840 0.172 0.000 0.783 90 L CB -0.846 41.207 42.059 -0.011 0.000 0.919 90 L HN -0.018 nan 8.230 nan 0.000 0.442 91 D N 0.625 121.222 120.400 0.329 0.000 2.178 91 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 91 D C 2.128 178.556 176.300 0.214 0.000 0.974 91 D CA 1.063 55.243 54.000 0.300 0.000 0.841 91 D CB 0.090 41.053 40.800 0.270 0.000 0.953 91 D HN 0.317 nan 8.370 nan 0.000 0.478 92 K N -0.249 120.285 120.400 0.224 0.000 2.103 92 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 92 K C 2.105 178.780 176.600 0.125 0.000 1.052 92 K CA 0.621 56.994 56.287 0.144 0.000 0.945 92 K CB -0.139 32.433 32.500 0.121 0.000 0.722 92 K HN 0.166 nan 8.250 nan 0.000 0.443 93 Y N 1.487 121.830 120.300 0.071 0.000 2.274 93 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 93 Y C 2.549 178.476 175.900 0.045 0.000 1.145 93 Y CA 1.305 59.437 58.100 0.052 0.000 1.203 93 Y CB -0.468 38.029 38.460 0.061 0.000 0.984 93 Y HN 0.058 nan 8.280 nan 0.000 0.533 94 T N -1.049 113.643 114.554 0.230 0.000 2.812 94 T HA -0.122 4.228 4.350 -0.001 0.000 0.264 94 T C 2.121 176.821 174.700 0.000 0.000 1.042 94 T CA 1.503 63.661 62.100 0.098 0.000 1.140 94 T CB -0.626 68.266 68.868 0.039 0.000 0.870 94 T HN 0.082 nan 8.240 nan 0.000 0.445 95 V N 1.615 121.527 119.914 -0.005 0.000 2.453 95 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 95 V C 2.375 178.444 176.094 -0.042 0.000 1.048 95 V CA 1.388 63.663 62.300 -0.042 0.000 1.049 95 V CB -0.488 31.315 31.823 -0.034 0.000 0.672 95 V HN 0.461 nan 8.190 nan 0.000 0.457 96 K N 0.424 120.800 120.400 -0.039 0.000 2.209 96 K HA -0.198 4.122 4.320 -0.001 0.000 0.204 96 K C 1.980 178.548 176.600 -0.053 0.000 1.048 96 K CA 1.636 57.883 56.287 -0.067 0.000 0.940 96 K CB -0.272 32.162 32.500 -0.110 0.000 0.729 96 K HN 0.432 nan 8.250 nan 0.000 0.451 97 N N 1.517 120.202 118.700 -0.025 0.000 2.270 97 N HA -0.169 4.570 4.740 -0.001 0.000 0.181 97 N C 1.704 177.198 175.510 -0.026 0.000 1.016 97 N CA 1.019 54.061 53.050 -0.014 0.000 0.870 97 N CB 0.170 38.668 38.487 0.017 0.000 0.979 97 N HN 0.243 nan 8.380 nan 0.000 0.431 98 E N 0.027 120.208 120.200 -0.033 0.000 2.072 98 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 98 E C 1.830 178.415 176.600 -0.025 0.000 0.985 98 E CA 0.962 57.344 56.400 -0.030 0.000 0.801 98 E CB -0.130 29.542 29.700 -0.047 0.000 0.750 98 E HN 0.430 nan 8.360 nan 0.000 0.452 99 I N 0.585 121.131 120.570 -0.040 0.000 2.179 99 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 99 I C 2.700 178.781 176.117 -0.059 0.000 1.088 99 I CA 1.145 62.415 61.300 -0.050 0.000 1.357 99 I CB -0.326 37.631 38.000 -0.072 0.000 1.051 99 I HN 0.152 nan 8.210 nan 0.000 0.409 100 S N 0.621 116.285 115.700 -0.060 0.000 2.400 100 S HA -0.149 4.321 4.470 -0.001 0.000 0.232 100 S C 2.006 176.564 174.600 -0.070 0.000 1.025 100 S CA 1.133 59.296 58.200 -0.063 0.000 0.993 100 S CB -0.138 63.032 63.200 -0.050 0.000 0.808 100 S HN 0.244 nan 8.310 nan 0.000 0.478 101 I N 1.095 121.627 120.570 -0.063 0.000 2.406 101 I HA -0.040 4.129 4.170 -0.001 0.000 0.249 101 I C 2.236 178.264 176.117 -0.148 0.000 1.122 101 I CA 1.174 62.426 61.300 -0.081 0.000 1.431 101 I CB -1.055 36.917 38.000 -0.046 0.000 1.087 101 I HN 0.421 nan 8.210 nan 0.000 0.424 102 M N 0.231 119.755 119.600 -0.126 0.000 2.229 102 M HA -0.163 4.316 4.480 -0.001 0.000 0.264 102 M C 1.570 177.766 176.300 -0.174 0.000 1.063 102 M CA 1.179 56.387 55.300 -0.154 0.000 1.114 102 M CB -0.481 32.103 32.600 -0.027 0.000 1.387 102 M HN 0.172 nan 8.290 nan 0.000 0.420 103 N N 0.616 119.216 118.700 -0.166 0.000 2.519 103 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 103 N C 0.931 176.144 175.510 -0.496 0.000 1.062 103 N CA 0.975 53.870 53.050 -0.258 0.000 0.910 103 N CB -0.070 38.339 38.487 -0.129 0.000 0.958 103 N HN 0.554 nan 8.380 nan 0.000 0.445 104 Q N -0.452 119.134 119.800 -0.356 0.000 2.247 104 Q HA 0.270 4.610 4.340 -0.001 0.000 0.211 104 Q C -0.050 175.729 176.000 -0.369 0.000 0.861 104 Q CA 0.044 55.657 55.803 -0.316 0.000 0.949 104 Q CB 0.795 29.437 28.738 -0.160 0.000 1.115 104 Q HN 0.227 nan 8.270 nan 0.000 0.507 105 L N 1.177 122.194 121.223 -0.343 0.000 2.935 105 L HA 0.330 4.670 4.340 -0.001 0.000 0.243 105 L C -0.627 176.267 176.870 0.040 0.000 1.313 105 L CA -0.235 54.494 54.840 -0.185 0.000 0.969 105 L CB 0.067 41.885 42.059 -0.402 0.000 1.320 105 L HN 0.193 nan 8.230 nan 0.000 0.511 106 H N 1.420 120.546 119.070 0.093 0.000 2.787 106 H HA 0.351 4.907 4.556 -0.001 0.000 0.275 106 H C -0.547 174.839 175.328 0.096 0.000 1.183 106 H CA -0.299 55.881 56.048 0.219 0.000 1.290 106 H CB 0.649 30.560 29.762 0.249 0.000 1.438 106 H HN 0.286 nan 8.280 nan 0.000 0.487 107 H N 3.392 122.449 119.070 -0.022 0.000 3.085 107 H HA 0.082 4.637 4.556 -0.001 0.000 0.356 107 H C -2.482 172.489 175.328 -0.595 0.000 1.178 107 H CA -2.077 53.614 56.048 -0.595 0.000 1.214 107 H CB 2.592 31.888 29.762 -0.777 0.000 1.881 107 H HN 0.310 nan 8.280 nan 0.000 0.538 108 P HA -0.179 nan 4.420 nan 0.000 0.216 108 P C 0.947 178.102 177.300 -0.242 0.000 1.154 108 P CA 1.427 63.829 63.100 -1.164 0.000 0.865 108 P CB 0.386 31.426 31.700 -1.101 0.000 0.789 109 K N -1.226 119.199 120.400 0.041 0.000 2.487 109 K HA 0.151 4.471 4.320 -0.001 0.000 0.192 109 K C 0.506 177.237 176.600 0.218 0.000 1.027 109 K CA 0.212 56.604 56.287 0.176 0.000 1.054 109 K CB -0.241 32.378 32.500 0.198 0.000 0.824 109 K HN 0.292 nan 8.250 nan 0.000 0.510 110 L N 1.093 122.480 121.223 0.275 0.000 2.349 110 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 110 L C 0.188 177.308 176.870 0.416 0.000 0.996 110 L CA -0.957 54.119 54.840 0.394 0.000 0.825 110 L CB 1.916 44.147 42.059 0.285 0.000 1.243 110 L HN -0.084 nan 8.230 nan 0.000 0.412 111 I N 4.015 124.851 120.570 0.443 0.000 2.906 111 I HA -0.137 4.032 4.170 -0.001 0.000 0.302 111 I C 0.590 176.933 176.117 0.377 0.000 1.220 111 I CA 0.595 62.114 61.300 0.364 0.000 1.441 111 I CB 0.270 38.430 38.000 0.267 0.000 1.336 111 I HN 0.740 nan 8.210 nan 0.000 0.565 112 N N 7.475 126.363 118.700 0.314 0.000 2.472 112 N HA 0.103 4.843 4.740 -0.001 0.000 0.277 112 N C -1.080 174.530 175.510 0.168 0.000 1.081 112 N CA -0.671 52.528 53.050 0.248 0.000 0.973 112 N CB 1.326 39.926 38.487 0.188 0.000 1.105 112 N HN 0.521 nan 8.380 nan 0.000 0.470 113 L N 4.371 125.677 121.223 0.137 0.000 2.261 113 L HA 0.193 4.532 4.340 -0.001 0.000 0.289 113 L C 1.054 177.918 176.870 -0.011 0.000 1.059 113 L CA 0.011 54.884 54.840 0.055 0.000 0.816 113 L CB 0.425 42.511 42.059 0.044 0.000 1.191 113 L HN 0.694 nan 8.230 nan 0.000 0.431 114 H N 2.883 121.822 119.070 -0.219 0.000 2.399 114 H HA 0.271 4.827 4.556 -0.000 0.000 0.300 114 H C -0.042 175.102 175.328 -0.307 0.000 1.048 114 H CA 1.183 57.023 56.048 -0.346 0.000 1.370 114 H CB 0.575 29.894 29.762 -0.739 0.000 1.428 114 H HN 0.702 nan 8.280 nan 0.000 0.534 115 D N -1.274 118.914 120.400 -0.352 0.000 2.626 115 D HA 0.594 5.234 4.640 -0.001 0.000 0.278 115 D C -1.514 174.635 176.300 -0.251 0.000 1.211 115 D CA -0.081 53.714 54.000 -0.342 0.000 0.903 115 D CB 2.258 42.939 40.800 -0.198 0.000 1.408 115 D HN 0.328 nan 8.370 nan 0.000 0.454 116 A N 0.744 123.372 122.820 -0.321 0.000 2.577 116 A HA 0.640 4.960 4.320 -0.001 0.000 0.297 116 A C -1.943 175.380 177.584 -0.435 0.000 1.060 116 A CA -0.552 51.341 52.037 -0.239 0.000 0.697 116 A CB 0.827 19.704 19.000 -0.204 0.000 1.281 116 A HN 0.287 nan 8.150 nan 0.000 0.402 117 F N 0.342 120.171 119.950 -0.203 0.000 2.563 117 F HA 0.640 5.166 4.527 -0.001 0.000 0.316 117 F C 0.300 176.031 175.800 -0.115 0.000 1.076 117 F CA -0.370 57.535 58.000 -0.158 0.000 0.921 117 F CB 2.464 41.370 39.000 -0.157 0.000 1.209 117 F HN 0.663 nan 8.300 nan 0.000 0.462 118 E N 2.195 122.425 120.200 0.051 0.000 2.145 118 E HA 0.290 4.640 4.350 -0.001 0.000 0.262 118 E C -1.519 175.111 176.600 0.049 0.000 0.883 118 E CA -0.456 55.959 56.400 0.026 0.000 0.748 118 E CB 1.247 30.930 29.700 -0.028 0.000 1.140 118 E HN 0.694 nan 8.360 nan 0.000 0.417 119 D N 3.023 123.455 120.400 0.052 0.000 2.567 119 D HA 0.216 4.856 4.640 -0.001 0.000 0.275 119 D C 1.014 177.280 176.300 -0.057 0.000 1.195 119 D CA -0.378 53.640 54.000 0.029 0.000 1.087 119 D CB 1.101 41.942 40.800 0.069 0.000 1.165 119 D HN 0.296 nan 8.370 nan 0.000 0.609 120 K N -0.945 119.359 120.400 -0.161 0.000 1.991 120 K HA -0.129 4.191 4.320 -0.001 0.000 0.212 120 K C 0.177 176.458 176.600 -0.532 0.000 1.049 120 K CA 1.510 57.518 56.287 -0.465 0.000 0.932 120 K CB -0.094 31.978 32.500 -0.712 0.000 0.717 120 K HN 0.409 nan 8.250 nan 0.000 0.441 121 Y N -0.142 120.193 120.300 0.059 0.000 2.577 121 Y HA 0.421 4.970 4.550 -0.001 0.000 0.307 121 Y C -0.926 175.012 175.900 0.063 0.000 0.940 121 Y CA -0.654 57.475 58.100 0.048 0.000 1.132 121 Y CB 0.655 39.127 38.460 0.020 0.000 1.184 121 Y HN 0.017 nan 8.280 nan 0.000 0.611 122 E N 0.747 121.037 120.200 0.150 0.000 2.380 122 E HA 0.573 4.923 4.350 -0.001 0.000 0.281 122 E C -1.615 175.051 176.600 0.110 0.000 0.999 122 E CA -0.663 55.828 56.400 0.152 0.000 0.800 122 E CB 1.452 31.263 29.700 0.185 0.000 1.228 122 E HN 0.043 nan 8.360 nan 0.000 0.436 123 M N 2.624 122.281 119.600 0.094 0.000 2.464 123 M HA 0.464 4.943 4.480 -0.001 0.000 0.308 123 M C -1.166 175.125 176.300 -0.015 0.000 1.127 123 M CA -1.023 54.300 55.300 0.039 0.000 0.913 123 M CB 1.850 34.460 32.600 0.016 0.000 1.689 123 M HN 0.318 nan 8.290 nan 0.000 0.445 124 V N 4.472 124.337 119.914 -0.081 0.000 2.444 124 V HA 0.520 4.640 4.120 -0.001 0.000 0.294 124 V C -0.385 175.584 176.094 -0.208 0.000 1.022 124 V CA -0.648 61.477 62.300 -0.292 0.000 0.850 124 V CB 2.070 33.586 31.823 -0.513 0.000 0.992 124 V HN 0.697 nan 8.190 nan 0.000 0.426 125 L N 5.548 126.631 121.223 -0.234 0.000 2.296 125 L HA 0.564 4.903 4.340 -0.001 0.000 0.286 125 L C -0.673 176.061 176.870 -0.227 0.000 1.023 125 L CA -0.633 54.103 54.840 -0.173 0.000 0.812 125 L CB 1.692 43.686 42.059 -0.107 0.000 1.223 125 L HN 0.417 nan 8.230 nan 0.000 0.421 126 I N 5.302 125.728 120.570 -0.241 0.000 2.297 126 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 126 I C 0.020 176.017 176.117 -0.200 0.000 1.033 126 I CA -0.134 60.976 61.300 -0.317 0.000 1.253 126 I CB 0.995 38.690 38.000 -0.509 0.000 1.396 126 I HN 0.470 nan 8.210 nan 0.000 0.476 127 L N 4.440 125.617 121.223 -0.077 0.000 2.319 127 L HA 0.446 4.786 4.340 -0.001 0.000 0.267 127 L C 0.631 177.643 176.870 0.237 0.000 1.011 127 L CA -0.887 53.982 54.840 0.048 0.000 0.818 127 L CB 1.706 43.799 42.059 0.057 0.000 1.316 127 L HN 0.524 nan 8.230 nan 0.000 0.432 128 E N 1.115 121.476 120.200 0.268 0.000 2.502 128 E HA -0.065 4.284 4.350 -0.001 0.000 0.261 128 E C -1.191 175.586 176.600 0.296 0.000 0.974 128 E CA -0.123 56.486 56.400 0.348 0.000 0.936 128 E CB 0.544 30.405 29.700 0.268 0.000 0.926 128 E HN 0.355 nan 8.360 nan 0.000 0.459 129 F N 5.450 125.505 119.950 0.174 0.000 2.412 129 F HA 0.403 4.929 4.527 -0.001 0.000 0.348 129 F C -0.959 174.992 175.800 0.253 0.000 1.102 129 F CA -0.313 57.778 58.000 0.151 0.000 1.196 129 F CB 0.462 39.506 39.000 0.072 0.000 1.144 129 F HN 0.348 nan 8.300 nan 0.000 0.541 130 L N 4.698 125.567 121.223 -0.591 0.000 2.409 130 L HA 0.350 4.690 4.340 -0.001 0.000 0.262 130 L C 0.122 176.642 176.870 -0.583 0.000 0.992 130 L CA -0.533 54.176 54.840 -0.219 0.000 0.817 130 L CB 2.481 44.481 42.059 -0.099 0.000 1.350 130 L HN 0.722 nan 8.230 nan 0.000 0.411 131 S N -1.182 114.398 115.700 -0.200 0.000 2.666 131 S HA 0.238 4.707 4.470 -0.001 0.000 0.239 131 S C 0.586 175.137 174.600 -0.082 0.000 1.031 131 S CA -0.030 58.115 58.200 -0.092 0.000 1.015 131 S CB 0.670 64.056 63.200 0.310 0.000 0.981 131 S HN 0.706 nan 8.310 nan 0.000 0.547 132 G N 0.804 109.522 108.800 -0.137 0.000 2.611 132 G HA2 0.560 4.519 3.960 -0.001 0.000 0.273 132 G HA3 0.560 4.519 3.960 -0.001 0.000 0.273 132 G C 0.297 175.126 174.900 -0.119 0.000 1.305 132 G CA -0.167 44.858 45.100 -0.124 0.000 1.010 132 G HN 0.535 nan 8.290 nan 0.000 0.509 133 G N -1.663 107.067 108.800 -0.117 0.000 2.552 133 G HA2 0.530 4.490 3.960 -0.001 0.000 0.318 133 G HA3 0.530 4.490 3.960 -0.001 0.000 0.318 133 G C -0.355 174.476 174.900 -0.115 0.000 1.240 133 G CA -0.586 44.450 45.100 -0.107 0.000 1.002 133 G HN 0.585 nan 8.290 nan 0.000 0.493 134 E N -0.832 119.314 120.200 -0.089 0.000 2.404 134 E HA 0.043 4.392 4.350 -0.001 0.000 0.261 134 E C 1.307 177.832 176.600 -0.125 0.000 1.074 134 E CA -0.584 55.773 56.400 -0.070 0.000 0.917 134 E CB 1.325 31.021 29.700 -0.007 0.000 0.965 134 E HN 0.306 nan 8.360 nan 0.000 0.433 135 L N 2.443 123.565 121.223 -0.167 0.000 2.051 135 L HA -0.230 4.109 4.340 -0.001 0.000 0.214 135 L C 1.488 178.038 176.870 -0.533 0.000 1.076 135 L CA 1.864 56.468 54.840 -0.394 0.000 0.758 135 L CB -0.361 41.424 42.059 -0.458 0.000 0.890 135 L HN 0.608 nan 8.230 nan 0.000 0.433 136 F N -0.568 119.261 119.950 -0.202 0.000 2.456 136 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 136 F C 2.272 177.965 175.800 -0.179 0.000 1.104 136 F CA 1.052 58.936 58.000 -0.193 0.000 1.435 136 F CB -0.368 38.595 39.000 -0.061 0.000 1.078 136 F HN 0.175 nan 8.300 nan 0.000 0.546 137 D N -0.402 119.979 120.400 -0.032 0.000 2.137 137 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 137 D C 2.454 178.670 176.300 -0.140 0.000 0.970 137 D CA 0.534 54.507 54.000 -0.044 0.000 0.837 137 D CB -0.225 40.559 40.800 -0.027 0.000 0.981 137 D HN 0.002 nan 8.370 nan 0.000 0.475 138 R N 1.834 122.199 120.500 -0.225 0.000 2.083 138 R HA -0.121 4.219 4.340 -0.001 0.000 0.237 138 R C 2.300 178.330 176.300 -0.450 0.000 1.137 138 R CA 0.780 56.688 56.100 -0.321 0.000 0.951 138 R CB -0.838 29.251 30.300 -0.353 0.000 0.851 138 R HN 0.356 nan 8.270 nan 0.000 0.434 139 I N -1.791 118.485 120.570 -0.491 0.000 3.456 139 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 139 I C 0.925 176.880 176.117 -0.271 0.000 1.307 139 I CA 1.119 62.145 61.300 -0.456 0.000 1.333 139 I CB -0.161 37.441 38.000 -0.664 0.000 1.032 139 I HN -0.017 nan 8.210 nan 0.000 0.506 140 A N 1.045 123.771 122.820 -0.156 0.000 2.616 140 A HA 0.770 5.090 4.320 -0.001 0.000 0.294 140 A C 0.725 178.341 177.584 0.053 0.000 1.091 140 A CA -0.062 51.990 52.037 0.025 0.000 0.971 140 A CB -0.218 18.832 19.000 0.083 0.000 1.222 140 A HN 0.433 nan 8.150 nan 0.000 0.521 141 A N 0.043 122.884 122.820 0.034 0.000 2.328 141 A HA 0.556 4.876 4.320 -0.001 0.000 0.284 141 A C 0.716 178.366 177.584 0.109 0.000 1.160 141 A CA -0.241 51.826 52.037 0.049 0.000 0.818 141 A CB 0.232 19.234 19.000 0.004 0.000 1.087 141 A HN 0.406 nan 8.150 nan 0.000 0.504 142 E N 1.186 121.437 120.200 0.084 0.000 2.160 142 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 142 E C 0.915 177.568 176.600 0.087 0.000 0.991 142 E CA 1.913 58.362 56.400 0.082 0.000 0.810 142 E CB -0.098 29.637 29.700 0.060 0.000 0.742 142 E HN 0.941 nan 8.360 nan 0.000 0.466 143 D N -1.296 119.159 120.400 0.091 0.000 2.378 143 D HA -0.141 4.499 4.640 -0.001 0.000 0.227 143 D C -0.054 176.335 176.300 0.150 0.000 1.012 143 D CA 0.388 54.443 54.000 0.092 0.000 0.905 143 D CB -0.080 40.763 40.800 0.071 0.000 0.895 143 D HN 0.184 nan 8.370 nan 0.000 0.532 144 Y N 0.267 120.570 120.300 0.005 0.000 2.524 144 Y HA 0.454 5.003 4.550 -0.002 0.000 0.344 144 Y C -0.928 174.978 175.900 0.011 0.000 1.012 144 Y CA -1.470 56.631 58.100 0.002 0.000 1.068 144 Y CB 1.723 40.179 38.460 -0.007 0.000 1.249 144 Y HN -0.355 nan 8.280 nan 0.000 0.468 145 K N 5.911 126.024 120.400 -0.480 0.000 2.521 145 K HA 0.269 4.588 4.320 -0.001 0.000 0.248 145 K C -1.048 175.245 176.600 -0.513 0.000 0.978 145 K CA -0.897 55.195 56.287 -0.325 0.000 0.947 145 K CB 1.441 33.810 32.500 -0.218 0.000 1.165 145 K HN 0.658 nan 8.250 nan 0.000 0.445 146 M N 2.473 121.962 119.600 -0.185 0.000 2.241 146 M HA 0.187 4.667 4.480 -0.001 0.000 0.335 146 M C -0.254 176.041 176.300 -0.007 0.000 1.122 146 M CA 0.594 55.887 55.300 -0.012 0.000 1.164 146 M CB 0.776 33.505 32.600 0.216 0.000 1.459 146 M HN 0.657 nan 8.290 nan 0.000 0.461 147 S N 1.325 117.042 115.700 0.029 0.000 2.655 147 S HA 0.285 4.754 4.470 -0.001 0.000 0.266 147 S C 0.289 174.917 174.600 0.046 0.000 1.149 147 S CA -0.323 57.888 58.200 0.019 0.000 0.818 147 S CB 0.554 63.733 63.200 -0.034 0.000 1.130 147 S HN 0.824 nan 8.310 nan 0.000 0.476 148 E N 0.445 120.670 120.200 0.042 0.000 2.150 148 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 148 E C 1.926 178.535 176.600 0.015 0.000 0.985 148 E CA 1.348 57.798 56.400 0.082 0.000 0.814 148 E CB -0.492 29.277 29.700 0.116 0.000 0.752 148 E HN 0.714 nan 8.360 nan 0.000 0.466 149 A N 1.109 123.916 122.820 -0.022 0.000 1.898 149 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 149 A C 2.039 179.545 177.584 -0.131 0.000 1.181 149 A CA 1.234 53.224 52.037 -0.078 0.000 0.620 149 A CB -0.345 18.620 19.000 -0.059 0.000 0.819 149 A HN 0.187 nan 8.150 nan 0.000 0.442 150 E N -0.009 120.135 120.200 -0.093 0.000 2.106 150 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 150 E C 2.207 178.745 176.600 -0.102 0.000 0.984 150 E CA 1.193 57.517 56.400 -0.128 0.000 0.806 150 E CB -0.513 29.197 29.700 0.018 0.000 0.750 150 E HN 0.379 nan 8.360 nan 0.000 0.458 151 V N 1.677 121.616 119.914 0.041 0.000 2.343 151 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 151 V C 2.413 178.423 176.094 -0.140 0.000 1.051 151 V CA 1.362 63.728 62.300 0.110 0.000 1.036 151 V CB -0.460 31.459 31.823 0.160 0.000 0.654 151 V HN 0.231 nan 8.190 nan 0.000 0.451 152 I N 0.683 121.024 120.570 -0.382 0.000 2.335 152 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 152 I C 2.391 178.257 176.117 -0.418 0.000 1.129 152 I CA 1.889 62.785 61.300 -0.674 0.000 1.402 152 I CB -0.528 37.043 38.000 -0.715 0.000 1.069 152 I HN 0.409 nan 8.210 nan 0.000 0.424 153 N N 0.462 118.963 118.700 -0.332 0.000 2.171 153 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 153 N C 1.848 177.201 175.510 -0.262 0.000 1.021 153 N CA 1.542 54.400 53.050 -0.320 0.000 0.854 153 N CB -0.150 38.096 38.487 -0.401 0.000 0.994 153 N HN 0.210 nan 8.380 nan 0.000 0.426 154 Y N 0.017 120.237 120.300 -0.132 0.000 2.163 154 Y HA -0.011 4.538 4.550 -0.001 0.000 0.288 154 Y C 2.278 178.125 175.900 -0.089 0.000 1.136 154 Y CA 0.904 58.942 58.100 -0.103 0.000 1.147 154 Y CB -0.349 38.050 38.460 -0.101 0.000 0.987 154 Y HN 0.080 nan 8.280 nan 0.000 0.509 155 M N -0.267 119.360 119.600 0.045 0.000 2.117 155 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 155 M C 2.281 178.565 176.300 -0.028 0.000 1.065 155 M CA 1.505 56.810 55.300 0.008 0.000 1.114 155 M CB -1.134 31.395 32.600 -0.119 0.000 1.361 155 M HN 0.218 nan 8.290 nan 0.000 0.408 156 R N 0.225 120.657 120.500 -0.113 0.000 2.081 156 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 156 R C 2.177 178.456 176.300 -0.035 0.000 1.131 156 R CA 1.604 57.650 56.100 -0.089 0.000 0.960 156 R CB -0.012 30.205 30.300 -0.138 0.000 0.856 156 R HN 0.492 nan 8.270 nan 0.000 0.436 157 Q N -0.667 119.118 119.800 -0.023 0.000 2.079 157 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 157 Q C 2.167 178.179 176.000 0.021 0.000 0.974 157 Q CA 1.432 57.239 55.803 0.006 0.000 0.840 157 Q CB -0.072 28.678 28.738 0.020 0.000 0.898 157 Q HN 0.432 nan 8.270 nan 0.000 0.430 158 A N 0.276 123.116 122.820 0.033 0.000 1.933 158 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 158 A C 2.271 179.857 177.584 0.004 0.000 1.175 158 A CA 1.250 53.302 52.037 0.025 0.000 0.628 158 A CB -0.871 18.163 19.000 0.056 0.000 0.814 158 A HN 0.482 nan 8.150 nan 0.000 0.444 159 C N -0.511 118.801 119.300 0.019 0.000 2.435 159 C HA -0.019 4.440 4.460 -0.001 0.000 0.279 159 C C 2.587 177.539 174.990 -0.063 0.000 1.321 159 C CA 0.888 59.906 59.018 -0.001 0.000 1.752 159 C CB -0.987 26.791 27.740 0.063 0.000 1.959 159 C HN 0.591 nan 8.230 nan 0.000 0.500 160 E N 0.526 120.699 120.200 -0.045 0.000 2.152 160 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 160 E C 2.380 178.856 176.600 -0.207 0.000 0.983 160 E CA 1.334 57.696 56.400 -0.063 0.000 0.818 160 E CB -0.422 29.296 29.700 0.031 0.000 0.758 160 E HN 0.730 nan 8.360 nan 0.000 0.467 161 G N 1.283 109.984 108.800 -0.165 0.000 2.394 161 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.215 161 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.215 161 G C 1.587 176.376 174.900 -0.185 0.000 1.165 161 G CA 0.203 45.164 45.100 -0.232 0.000 0.784 161 G HN 0.141 nan 8.290 nan 0.000 0.535 162 L N 0.799 121.923 121.223 -0.164 0.000 2.093 162 L HA 0.145 4.484 4.340 -0.001 0.000 0.208 162 L C 2.665 179.286 176.870 -0.415 0.000 1.085 162 L CA 1.940 56.632 54.840 -0.245 0.000 0.755 162 L CB -0.399 41.517 42.059 -0.239 0.000 0.904 162 L HN 0.246 nan 8.230 nan 0.000 0.435 163 K N -1.534 118.667 120.400 -0.331 0.000 2.063 163 K HA -0.300 4.019 4.320 -0.001 0.000 0.208 163 K C 2.236 178.710 176.600 -0.211 0.000 1.048 163 K CA 1.865 57.953 56.287 -0.332 0.000 0.928 163 K CB -0.277 32.075 32.500 -0.246 0.000 0.713 163 K HN 0.474 nan 8.250 nan 0.000 0.442 164 H N 0.354 119.264 119.070 -0.267 0.000 2.387 164 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 164 H C 1.995 177.297 175.328 -0.045 0.000 1.090 164 H CA 2.184 58.132 56.048 -0.166 0.000 1.332 164 H CB 0.036 29.554 29.762 -0.407 0.000 1.386 164 H HN 0.168 nan 8.280 nan 0.000 0.516 165 M N -0.830 118.722 119.600 -0.079 0.000 2.059 165 M HA -0.183 4.296 4.480 -0.001 0.000 0.259 165 M C 2.109 178.477 176.300 0.114 0.000 1.072 165 M CA 2.019 57.330 55.300 0.018 0.000 1.117 165 M CB -0.612 32.060 32.600 0.120 0.000 1.320 165 M HN 0.539 nan 8.290 nan 0.000 0.408 166 H N -0.449 118.557 119.070 -0.107 0.000 2.456 166 H HA -0.101 4.454 4.556 -0.001 0.000 0.296 166 H C 1.735 176.865 175.328 -0.330 0.000 1.079 166 H CA 0.709 56.564 56.048 -0.321 0.000 1.322 166 H CB -0.009 29.430 29.762 -0.537 0.000 1.388 166 H HN 0.506 nan 8.280 nan 0.000 0.538 167 E N 0.160 120.315 120.200 -0.075 0.000 2.347 167 E HA -0.099 4.251 4.350 -0.001 0.000 0.196 167 E C 0.869 177.356 176.600 -0.187 0.000 1.008 167 E CA 0.465 56.809 56.400 -0.094 0.000 0.852 167 E CB 0.200 29.871 29.700 -0.047 0.000 0.783 167 E HN 0.668 nan 8.360 nan 0.000 0.505 168 H N -0.496 118.480 119.070 -0.157 0.000 2.505 168 H HA 0.197 4.753 4.556 -0.001 0.000 0.286 168 H C 0.123 175.428 175.328 -0.038 0.000 1.072 168 H CA -0.099 55.873 56.048 -0.127 0.000 1.141 168 H CB 0.711 30.349 29.762 -0.206 0.000 1.550 168 H HN -0.067 nan 8.280 nan 0.000 0.547 169 S N 0.944 116.694 115.700 0.082 0.000 3.706 169 S HA -0.164 4.306 4.470 -0.001 0.000 0.363 169 S C 0.078 174.781 174.600 0.171 0.000 0.999 169 S CA 0.349 58.663 58.200 0.190 0.000 1.143 169 S CB -1.472 61.786 63.200 0.096 0.000 0.902 169 S HN 0.378 nan 8.310 nan 0.000 0.476 170 I N 0.883 121.596 120.570 0.238 0.000 2.499 170 I HA 0.463 4.633 4.170 -0.001 0.000 0.288 170 I C 0.134 176.433 176.117 0.303 0.000 1.048 170 I CA -0.998 60.411 61.300 0.181 0.000 1.062 170 I CB 2.020 40.086 38.000 0.110 0.000 1.238 170 I HN -0.013 nan 8.210 nan 0.000 0.426 171 V N 3.782 123.829 119.914 0.221 0.000 2.612 171 V HA 0.279 4.399 4.120 -0.001 0.000 0.301 171 V C 0.865 177.123 176.094 0.274 0.000 1.046 171 V CA -0.548 61.915 62.300 0.272 0.000 0.946 171 V CB 1.748 33.667 31.823 0.160 0.000 1.003 171 V HN 0.778 nan 8.190 nan 0.000 0.459 172 H N 2.277 121.496 119.070 0.248 0.000 2.355 172 H HA 0.124 4.679 4.556 -0.001 0.000 0.303 172 H C 1.405 176.805 175.328 0.121 0.000 1.061 172 H CA 1.754 57.922 56.048 0.198 0.000 1.368 172 H CB 0.319 30.198 29.762 0.195 0.000 1.412 172 H HN 0.629 nan 8.280 nan 0.000 0.523 173 L N 0.432 121.779 121.223 0.206 0.000 4.813 173 L HA -0.256 4.083 4.340 -0.001 0.000 0.434 173 L C -0.318 176.606 176.870 0.091 0.000 1.106 173 L CA 1.096 55.999 54.840 0.104 0.000 0.991 173 L CB -1.110 40.948 42.059 -0.001 0.000 2.005 173 L HN 0.319 nan 8.230 nan 0.000 0.817 174 D N -0.359 120.166 120.400 0.210 0.000 2.914 174 D HA 0.248 4.888 4.640 -0.001 0.000 0.349 174 D C 0.129 176.547 176.300 0.197 0.000 1.540 174 D CA -0.303 53.783 54.000 0.143 0.000 0.778 174 D CB 0.480 41.253 40.800 -0.044 0.000 1.213 174 D HN 0.033 nan 8.370 nan 0.000 0.451 175 I N 2.702 123.393 120.570 0.202 0.000 2.505 175 I HA 0.140 4.309 4.170 -0.001 0.000 0.287 175 I C 0.609 176.626 176.117 -0.167 0.000 1.104 175 I CA 0.488 61.787 61.300 -0.001 0.000 1.387 175 I CB -0.217 37.819 38.000 0.061 0.000 1.404 175 I HN 0.172 nan 8.210 nan 0.000 0.528 176 K N 6.377 126.578 120.400 -0.333 0.000 2.533 176 K HA 0.543 4.863 4.320 -0.001 0.000 0.272 176 K C -2.789 173.573 176.600 -0.397 0.000 0.985 176 K CA -1.558 54.323 56.287 -0.677 0.000 0.876 176 K CB 1.350 33.573 32.500 -0.462 0.000 1.452 176 K HN -0.114 nan 8.250 nan 0.000 0.439 177 P HA -0.282 nan 4.420 nan 0.000 0.216 177 P C 0.629 177.963 177.300 0.058 0.000 1.154 177 P CA 1.561 64.657 63.100 -0.007 0.000 0.865 177 P CB 0.124 31.732 31.700 -0.154 0.000 0.789 178 E N -1.781 118.419 120.200 -0.000 0.000 2.476 178 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 178 E C 0.787 177.398 176.600 0.019 0.000 1.064 178 E CA 0.442 56.873 56.400 0.052 0.000 0.866 178 E CB -0.706 29.069 29.700 0.125 0.000 0.952 178 E HN 0.183 nan 8.360 nan 0.000 0.492 179 N N 0.510 119.158 118.700 -0.086 0.000 2.325 179 N HA 0.153 4.892 4.740 -0.001 0.000 0.182 179 N C -0.221 175.218 175.510 -0.119 0.000 1.088 179 N CA 0.133 53.090 53.050 -0.155 0.000 0.879 179 N CB 0.544 38.895 38.487 -0.226 0.000 0.983 179 N HN 0.187 nan 8.380 nan 0.000 0.471 180 I N 1.054 121.577 120.570 -0.078 0.000 2.362 180 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 180 I C -0.381 175.694 176.117 -0.070 0.000 0.994 180 I CA -0.153 61.103 61.300 -0.074 0.000 1.158 180 I CB 1.278 39.233 38.000 -0.076 0.000 1.315 180 I HN -0.078 nan 8.210 nan 0.000 0.451 181 M N 4.915 124.477 119.600 -0.063 0.000 2.446 181 M HA 0.430 4.910 4.480 -0.001 0.000 0.294 181 M C -1.102 175.154 176.300 -0.073 0.000 1.158 181 M CA -0.311 54.943 55.300 -0.076 0.000 0.899 181 M CB 2.367 34.928 32.600 -0.066 0.000 1.687 181 M HN 0.554 nan 8.290 nan 0.000 0.455 182 C N 2.878 122.117 119.300 -0.102 0.000 2.593 182 C HA 0.117 4.576 4.460 -0.001 0.000 0.409 182 C C 1.603 176.508 174.990 -0.141 0.000 1.304 182 C CA -0.300 58.656 59.018 -0.104 0.000 2.007 182 C CB -0.070 27.596 27.740 -0.125 0.000 2.614 182 C HN 0.942 nan 8.230 nan 0.000 0.585 183 E N 0.790 120.886 120.200 -0.174 0.000 2.049 183 E HA -0.157 4.193 4.350 -0.001 0.000 0.198 183 E C 0.923 177.178 176.600 -0.575 0.000 1.007 183 E CA 1.678 57.861 56.400 -0.363 0.000 0.809 183 E CB 0.053 29.483 29.700 -0.449 0.000 0.749 183 E HN 0.911 nan 8.360 nan 0.000 0.450 184 T N -2.747 111.551 114.554 -0.427 0.000 2.916 184 T HA 0.289 4.638 4.350 -0.001 0.000 0.292 184 T C 0.403 175.014 174.700 -0.149 0.000 1.064 184 T CA -0.987 60.944 62.100 -0.282 0.000 1.011 184 T CB 2.080 70.791 68.868 -0.262 0.000 1.152 184 T HN -0.145 nan 8.240 nan 0.000 0.510 185 K N -0.033 120.318 120.400 -0.081 0.000 2.360 185 K HA -0.057 4.263 4.320 -0.001 0.000 0.201 185 K C 0.686 177.238 176.600 -0.080 0.000 1.046 185 K CA 0.899 57.147 56.287 -0.066 0.000 0.940 185 K CB 0.061 32.550 32.500 -0.018 0.000 0.748 185 K HN 0.360 nan 8.250 nan 0.000 0.465 186 K N -0.901 119.455 120.400 -0.074 0.000 2.483 186 K HA 0.210 4.530 4.320 -0.001 0.000 0.206 186 K C -0.208 176.356 176.600 -0.061 0.000 1.086 186 K CA -0.032 56.218 56.287 -0.062 0.000 1.052 186 K CB 1.322 33.808 32.500 -0.023 0.000 0.904 186 K HN 0.051 nan 8.250 nan 0.000 0.557 187 A N 0.610 123.379 122.820 -0.086 0.000 2.313 187 A HA 0.373 4.693 4.320 -0.001 0.000 0.261 187 A C 0.743 178.299 177.584 -0.046 0.000 1.090 187 A CA -0.058 51.935 52.037 -0.073 0.000 0.807 187 A CB 0.462 19.391 19.000 -0.117 0.000 1.055 187 A HN 0.087 nan 8.150 nan 0.000 0.492 188 S N -0.093 115.588 115.700 -0.031 0.000 2.650 188 S HA 0.208 4.678 4.470 -0.001 0.000 0.240 188 S C 0.189 174.771 174.600 -0.029 0.000 1.007 188 S CA -0.081 58.106 58.200 -0.022 0.000 0.984 188 S CB 0.186 63.315 63.200 -0.118 0.000 0.910 188 S HN 0.568 nan 8.310 nan 0.000 0.509 189 S N 2.325 118.016 115.700 -0.015 0.000 2.462 189 S HA 0.610 5.080 4.470 -0.001 0.000 0.294 189 S C 0.067 174.682 174.600 0.023 0.000 1.144 189 S CA -0.638 57.559 58.200 -0.005 0.000 1.088 189 S CB 1.421 64.610 63.200 -0.019 0.000 1.009 189 S HN 0.322 nan 8.310 nan 0.000 0.484 190 V N 1.464 121.412 119.914 0.057 0.000 3.103 190 V HA 0.768 4.887 4.120 -0.001 0.000 0.318 190 V C -0.691 175.429 176.094 0.044 0.000 1.114 190 V CA -0.936 61.389 62.300 0.042 0.000 1.020 190 V CB 1.587 33.443 31.823 0.056 0.000 1.085 190 V HN 0.752 nan 8.190 nan 0.000 0.446 191 K N 1.118 121.540 120.400 0.037 0.000 2.508 191 K HA 0.640 4.959 4.320 -0.001 0.000 0.260 191 K C -1.602 175.020 176.600 0.037 0.000 0.949 191 K CA -0.729 55.602 56.287 0.073 0.000 0.834 191 K CB 2.798 35.369 32.500 0.118 0.000 1.365 191 K HN 0.663 nan 8.250 nan 0.000 0.437 192 I N 3.633 124.238 120.570 0.058 0.000 2.325 192 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 192 I C 1.227 177.280 176.117 -0.108 0.000 1.019 192 I CA -0.105 61.159 61.300 -0.060 0.000 1.302 192 I CB 0.653 38.607 38.000 -0.076 0.000 1.401 192 I HN 0.609 nan 8.210 nan 0.000 0.485 193 I N 1.161 121.631 120.570 -0.166 0.000 3.883 193 I HA 0.392 4.562 4.170 -0.001 0.000 0.326 193 I C -0.138 175.834 176.117 -0.242 0.000 1.283 193 I CA 0.191 61.418 61.300 -0.122 0.000 1.161 193 I CB 0.043 38.037 38.000 -0.011 0.000 1.012 193 I HN 0.445 nan 8.210 nan 0.000 0.421 194 D N -0.025 120.019 120.400 -0.593 0.000 2.859 194 D HA 0.464 5.103 4.640 -0.001 0.000 0.223 194 D C -0.914 174.818 176.300 -0.947 0.000 1.218 194 D CA -0.527 53.135 54.000 -0.564 0.000 0.850 194 D CB 1.533 42.108 40.800 -0.375 0.000 1.656 194 D HN 0.052 nan 8.370 nan 0.000 0.484 195 F N 1.465 121.394 119.950 -0.035 0.000 2.810 195 F HA 0.343 4.870 4.527 -0.001 0.000 0.353 195 F C 1.710 177.389 175.800 -0.201 0.000 1.227 195 F CA -0.660 57.257 58.000 -0.138 0.000 1.210 195 F CB 1.039 40.018 39.000 -0.035 0.000 1.039 195 F HN 0.515 nan 8.300 nan 0.000 0.509 196 G N 0.466 109.170 108.800 -0.161 0.000 2.462 196 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.220 196 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.220 196 G C 1.273 176.067 174.900 -0.178 0.000 1.121 196 G CA 0.876 45.867 45.100 -0.180 0.000 0.758 196 G HN 0.410 nan 8.290 nan 0.000 0.559 197 L N 0.116 121.217 121.223 -0.203 0.000 2.906 197 L HA 0.419 4.758 4.340 -0.001 0.000 0.255 197 L C 1.264 178.056 176.870 -0.130 0.000 1.166 197 L CA -0.467 54.273 54.840 -0.167 0.000 0.977 197 L CB 0.299 42.257 42.059 -0.168 0.000 1.313 197 L HN 0.169 nan 8.230 nan 0.000 0.549 198 A N 0.785 123.530 122.820 -0.125 0.000 2.477 198 A HA 0.527 4.846 4.320 -0.001 0.000 0.246 198 A C 0.098 177.694 177.584 0.019 0.000 1.078 198 A CA 0.616 52.633 52.037 -0.033 0.000 0.770 198 A CB 0.115 19.139 19.000 0.040 0.000 1.011 198 A HN 0.221 nan 8.150 nan 0.000 0.494 199 T N 1.892 116.494 114.554 0.080 0.000 2.923 199 T HA 0.469 4.819 4.350 -0.001 0.000 0.311 199 T C -1.084 173.680 174.700 0.108 0.000 1.183 199 T CA -1.019 61.144 62.100 0.105 0.000 1.020 199 T CB 1.504 70.467 68.868 0.159 0.000 1.165 199 T HN 0.649 nan 8.240 nan 0.000 0.482 200 K N 1.486 121.923 120.400 0.061 0.000 2.412 200 K HA 0.401 4.720 4.320 -0.001 0.000 0.281 200 K C -0.263 176.267 176.600 -0.117 0.000 1.027 200 K CA -0.499 55.785 56.287 -0.006 0.000 0.989 200 K CB 0.155 32.656 32.500 0.002 0.000 0.935 200 K HN 0.571 nan 8.250 nan 0.000 0.475 201 L N 3.347 124.343 121.223 -0.379 0.000 2.407 201 L HA 0.128 4.467 4.340 -0.001 0.000 0.282 201 L C -0.625 175.952 176.870 -0.489 0.000 1.110 201 L CA 0.281 54.532 54.840 -0.981 0.000 0.863 201 L CB 0.049 41.432 42.059 -1.126 0.000 1.207 201 L HN 0.606 nan 8.230 nan 0.000 0.454 202 N N 5.958 124.500 118.700 -0.263 0.000 2.540 202 N HA 0.317 5.056 4.740 -0.001 0.000 0.275 202 N C -2.247 173.340 175.510 0.128 0.000 1.053 202 N CA -1.218 51.823 53.050 -0.016 0.000 0.876 202 N CB 2.256 40.778 38.487 0.058 0.000 1.284 202 N HN 0.281 nan 8.380 nan 0.000 0.518 203 P HA 0.061 nan 4.420 nan 0.000 0.274 203 P C -0.242 177.139 177.300 0.136 0.000 1.370 203 P CA 0.893 64.068 63.100 0.124 0.000 0.760 203 P CB 0.240 31.972 31.700 0.053 0.000 1.308 204 D N -1.599 118.887 120.400 0.142 0.000 2.562 204 D HA 0.062 4.701 4.640 -0.001 0.000 0.246 204 D C 0.130 176.514 176.300 0.141 0.000 1.347 204 D CA 0.083 54.160 54.000 0.128 0.000 0.800 204 D CB 1.294 42.141 40.800 0.078 0.000 1.111 204 D HN 0.264 nan 8.370 nan 0.000 0.508 205 E N 0.769 121.053 120.200 0.141 0.000 2.336 205 E HA 0.411 4.761 4.350 -0.001 0.000 0.267 205 E C -0.763 175.778 176.600 -0.099 0.000 0.906 205 E CA -0.658 55.775 56.400 0.054 0.000 0.781 205 E CB 2.329 32.061 29.700 0.053 0.000 1.261 205 E HN -0.080 nan 8.360 nan 0.000 0.436 206 I N 2.840 123.285 120.570 -0.208 0.000 2.416 206 I HA 0.128 4.298 4.170 -0.001 0.000 0.288 206 I C -0.612 175.289 176.117 -0.360 0.000 1.051 206 I CA -0.376 60.663 61.300 -0.435 0.000 1.375 206 I CB 1.112 38.925 38.000 -0.311 0.000 1.407 206 I HN 0.246 nan 8.210 nan 0.000 0.516 207 V N 7.487 127.100 119.914 -0.502 0.000 2.495 207 V HA 0.316 4.436 4.120 -0.001 0.000 0.298 207 V C -0.027 175.820 176.094 -0.412 0.000 1.031 207 V CA -1.034 60.984 62.300 -0.471 0.000 0.871 207 V CB 1.786 33.123 31.823 -0.811 0.000 0.988 207 V HN 0.584 nan 8.190 nan 0.000 0.432 208 K N 3.831 124.052 120.400 -0.299 0.000 2.205 208 K HA 0.670 4.990 4.320 -0.001 0.000 0.279 208 K C -0.474 175.945 176.600 -0.300 0.000 1.027 208 K CA -0.320 55.804 56.287 -0.271 0.000 0.932 208 K CB 1.941 34.344 32.500 -0.161 0.000 1.032 208 K HN 0.595 nan 8.250 nan 0.000 0.466 209 V N -1.417 118.261 119.914 -0.392 0.000 3.126 209 V HA 0.687 4.806 4.120 -0.001 0.000 0.314 209 V C -0.303 175.615 176.094 -0.293 0.000 1.138 209 V CA -0.771 61.310 62.300 -0.364 0.000 1.034 209 V CB 1.938 33.481 31.823 -0.466 0.000 1.075 209 V HN 0.793 nan 8.190 nan 0.000 0.442 210 T N -0.112 114.351 114.554 -0.152 0.000 2.883 210 T HA 0.685 5.034 4.350 -0.001 0.000 0.296 210 T C 0.321 175.042 174.700 0.034 0.000 1.117 210 T CA 0.394 62.475 62.100 -0.031 0.000 1.006 210 T CB 1.902 70.778 68.868 0.014 0.000 1.191 210 T HN 1.410 nan 8.240 nan 0.000 0.508 211 T N -0.512 114.096 114.554 0.090 0.000 3.144 211 T HA 0.409 4.758 4.350 -0.001 0.000 0.290 211 T C 1.893 176.651 174.700 0.098 0.000 0.966 211 T CA 0.512 62.673 62.100 0.102 0.000 0.907 211 T CB -0.032 68.907 68.868 0.118 0.000 1.152 211 T HN 0.600 nan 8.240 nan 0.000 0.532 212 A N 2.050 124.929 122.820 0.099 0.000 1.948 212 A HA 0.045 4.364 4.320 -0.001 0.000 0.220 212 A C 1.541 179.181 177.584 0.094 0.000 1.177 212 A CA 1.330 53.424 52.037 0.095 0.000 0.636 212 A CB -0.981 18.094 19.000 0.124 0.000 0.815 212 A HN 0.512 nan 8.150 nan 0.000 0.449 213 T N 0.541 115.162 114.554 0.112 0.000 3.145 213 T HA 0.526 4.876 4.350 -0.001 0.000 0.348 213 T C 1.279 176.096 174.700 0.195 0.000 1.299 213 T CA 0.166 62.353 62.100 0.144 0.000 1.037 213 T CB 0.945 69.887 68.868 0.124 0.000 1.122 213 T HN 0.489 nan 8.240 nan 0.000 0.600 214 A N 3.375 126.287 122.820 0.154 0.000 1.863 214 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 214 A C 2.083 179.774 177.584 0.178 0.000 1.233 214 A CA 2.011 54.130 52.037 0.137 0.000 0.655 214 A CB -0.703 18.358 19.000 0.102 0.000 0.839 214 A HN 0.714 nan 8.150 nan 0.000 0.454 215 E N -1.286 119.038 120.200 0.206 0.000 2.253 215 E HA -0.218 4.132 4.350 -0.001 0.000 0.202 215 E C 1.354 178.003 176.600 0.082 0.000 1.014 215 E CA 1.730 58.230 56.400 0.167 0.000 0.823 215 E CB -0.327 29.461 29.700 0.147 0.000 0.736 215 E HN 0.725 nan 8.360 nan 0.000 0.478 216 F N -0.182 119.875 119.950 0.178 0.000 2.731 216 F HA 0.325 4.851 4.527 -0.001 0.000 0.298 216 F C 0.944 176.928 175.800 0.307 0.000 1.106 216 F CA -0.206 57.934 58.000 0.233 0.000 1.329 216 F CB 0.143 39.239 39.000 0.161 0.000 1.100 216 F HN -0.162 nan 8.300 nan 0.000 0.592 217 A N 1.345 124.354 122.820 0.317 0.000 2.524 217 A HA 0.504 4.824 4.320 -0.001 0.000 0.250 217 A C 0.632 178.198 177.584 -0.029 0.000 1.078 217 A CA 0.038 52.168 52.037 0.156 0.000 0.761 217 A CB -0.444 18.602 19.000 0.077 0.000 1.012 217 A HN 0.245 nan 8.150 nan 0.000 0.500 218 A N 4.984 127.665 122.820 -0.232 0.000 2.386 218 A HA 0.558 4.877 4.320 -0.001 0.000 0.248 218 A C -0.738 176.387 177.584 -0.765 0.000 1.082 218 A CA -1.038 50.416 52.037 -0.971 0.000 0.789 218 A CB -0.077 18.608 19.000 -0.525 0.000 1.025 218 A HN 0.670 nan 8.150 nan 0.000 0.490 219 P HA -0.202 nan 4.420 nan 0.000 0.216 219 P C 0.638 177.746 177.300 -0.320 0.000 1.150 219 P CA 1.644 64.381 63.100 -0.604 0.000 0.843 219 P CB 0.092 31.414 31.700 -0.630 0.000 0.787 220 E N -0.191 119.852 120.200 -0.261 0.000 2.160 220 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 220 E C 2.166 178.746 176.600 -0.034 0.000 0.991 220 E CA 0.968 57.313 56.400 -0.092 0.000 0.810 220 E CB -0.805 28.903 29.700 0.014 0.000 0.742 220 E HN 0.343 nan 8.360 nan 0.000 0.466 221 I N -0.034 120.500 120.570 -0.059 0.000 2.406 221 I HA -0.150 4.019 4.170 -0.001 0.000 0.249 221 I C 1.779 177.965 176.117 0.114 0.000 1.122 221 I CA 0.572 61.902 61.300 0.050 0.000 1.431 221 I CB 0.031 38.031 38.000 0.000 0.000 1.087 221 I HN 0.021 nan 8.210 nan 0.000 0.424 222 V N 0.127 120.030 119.914 -0.018 0.000 2.719 222 V HA -0.152 3.967 4.120 -0.001 0.000 0.252 222 V C 1.145 177.202 176.094 -0.062 0.000 1.065 222 V CA 1.405 63.683 62.300 -0.038 0.000 1.086 222 V CB -0.560 31.206 31.823 -0.096 0.000 0.700 222 V HN 0.329 nan 8.190 nan 0.000 0.467 223 D N -0.137 120.225 120.400 -0.063 0.000 2.342 223 D HA 0.169 4.808 4.640 -0.001 0.000 0.221 223 D C 0.564 176.843 176.300 -0.035 0.000 1.101 223 D CA -0.130 53.832 54.000 -0.064 0.000 0.837 223 D CB -0.019 40.734 40.800 -0.079 0.000 0.938 223 D HN 0.164 nan 8.370 nan 0.000 0.508 224 R N 0.824 121.327 120.500 0.005 0.000 3.264 224 R HA -0.190 4.149 4.340 -0.001 0.000 0.251 224 R C -0.358 175.986 176.300 0.073 0.000 0.971 224 R CA 0.594 56.726 56.100 0.053 0.000 0.658 224 R CB -2.018 28.247 30.300 -0.059 0.000 1.095 224 R HN 0.340 nan 8.270 nan 0.000 0.443 225 E N 0.268 120.514 120.200 0.076 0.000 2.299 225 E HA 0.459 4.809 4.350 -0.001 0.000 0.260 225 E C -2.259 174.399 176.600 0.096 0.000 0.944 225 E CA -2.347 54.093 56.400 0.065 0.000 0.815 225 E CB 1.417 31.133 29.700 0.027 0.000 1.252 225 E HN -0.028 nan 8.360 nan 0.000 0.418 226 P HA -0.002 nan 4.420 nan 0.000 0.271 226 P C -0.237 177.150 177.300 0.145 0.000 1.218 226 P CA -0.104 63.069 63.100 0.122 0.000 0.780 226 P CB 0.728 32.514 31.700 0.143 0.000 0.901 227 V N -0.187 119.755 119.914 0.046 0.000 3.302 227 V HA 1.008 5.127 4.120 -0.001 0.000 0.316 227 V C 0.344 176.360 176.094 -0.130 0.000 1.111 227 V CA -0.137 62.166 62.300 0.006 0.000 1.029 227 V CB 0.916 32.684 31.823 -0.091 0.000 1.170 227 V HN 0.904 nan 8.190 nan 0.000 0.452 228 G N -1.311 107.189 108.800 -0.501 0.000 2.427 228 G HA2 0.388 4.347 3.960 -0.001 0.000 0.306 228 G HA3 0.388 4.347 3.960 -0.001 0.000 0.306 228 G C -0.547 173.910 174.900 -0.738 0.000 1.280 228 G CA -0.204 44.419 45.100 -0.795 0.000 0.837 228 G HN 0.508 nan 8.290 nan 0.000 0.482 229 F N 0.460 120.067 119.950 -0.571 0.000 2.120 229 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 229 F C 2.721 178.404 175.800 -0.195 0.000 1.095 229 F CA 2.107 59.803 58.000 -0.507 0.000 1.249 229 F CB -1.015 37.682 39.000 -0.505 0.000 0.995 229 F HN 0.540 nan 8.300 nan 0.000 0.480 230 Y N -1.182 119.244 120.300 0.210 0.000 2.384 230 Y HA -0.116 4.433 4.550 -0.001 0.000 0.289 230 Y C 2.071 178.104 175.900 0.223 0.000 1.152 230 Y CA 1.033 59.258 58.100 0.208 0.000 1.258 230 Y CB -2.424 36.133 38.460 0.160 0.000 0.979 230 Y HN -0.058 nan 8.280 nan 0.000 0.549 231 T N -0.060 114.625 114.554 0.218 0.000 2.904 231 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 231 T C 1.215 176.108 174.700 0.322 0.000 1.059 231 T CA 1.410 63.673 62.100 0.272 0.000 1.137 231 T CB -0.273 68.660 68.868 0.108 0.000 0.879 231 T HN 0.378 nan 8.240 nan 0.000 0.467 232 D N 0.926 121.509 120.400 0.305 0.000 2.123 232 D HA 0.006 4.646 4.640 -0.001 0.000 0.200 232 D C 2.052 178.557 176.300 0.342 0.000 0.976 232 D CA 0.775 54.988 54.000 0.355 0.000 0.831 232 D CB -0.160 40.927 40.800 0.478 0.000 0.974 232 D HN 0.173 nan 8.370 nan 0.000 0.469 233 M N -0.278 119.535 119.600 0.354 0.000 2.159 233 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 233 M C 2.035 178.475 176.300 0.234 0.000 1.063 233 M CA 0.767 56.230 55.300 0.272 0.000 1.110 233 M CB -1.265 31.493 32.600 0.263 0.000 1.374 233 M HN 0.334 nan 8.290 nan 0.000 0.411 234 W N 1.221 122.609 121.300 0.147 0.000 2.355 234 W HA -0.185 4.475 4.660 -0.001 0.000 0.309 234 W C 2.102 178.678 176.519 0.096 0.000 1.206 234 W CA 2.315 59.716 57.345 0.093 0.000 1.284 234 W CB -0.493 29.026 29.460 0.098 0.000 1.145 234 W HN 0.258 nan 8.180 nan 0.000 0.502 235 A N 0.750 123.765 122.820 0.324 0.000 1.972 235 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 235 A C 1.880 179.607 177.584 0.239 0.000 1.169 235 A CA 1.650 53.883 52.037 0.327 0.000 0.635 235 A CB -0.894 18.387 19.000 0.469 0.000 0.810 235 A HN 0.236 nan 8.150 nan 0.000 0.446 236 I N 0.025 120.710 120.570 0.192 0.000 2.315 236 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 236 I C 2.583 178.796 176.117 0.159 0.000 1.117 236 I CA 1.317 62.740 61.300 0.204 0.000 1.404 236 I CB -1.781 36.343 38.000 0.206 0.000 1.071 236 I HN 0.342 nan 8.210 nan 0.000 0.419 237 G N 0.247 109.023 108.800 -0.040 0.000 2.421 237 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 237 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 237 G C 1.828 176.608 174.900 -0.201 0.000 1.171 237 G CA 0.852 45.848 45.100 -0.173 0.000 0.775 237 G HN 0.274 nan 8.290 nan 0.000 0.543 238 V N 0.639 120.326 119.914 -0.379 0.000 2.407 238 V HA -0.113 4.006 4.120 -0.001 0.000 0.248 238 V C 2.687 178.717 176.094 -0.105 0.000 1.055 238 V CA 1.509 63.533 62.300 -0.460 0.000 1.049 238 V CB -0.346 30.956 31.823 -0.869 0.000 0.662 238 V HN 0.336 nan 8.190 nan 0.000 0.455 239 L N 1.274 122.609 121.223 0.187 0.000 2.017 239 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 239 L C 2.372 179.467 176.870 0.373 0.000 1.073 239 L CA 2.461 57.560 54.840 0.432 0.000 0.745 239 L CB -1.274 41.040 42.059 0.425 0.000 0.894 239 L HN 0.275 nan 8.230 nan 0.000 0.432 240 G N -1.731 107.280 108.800 0.352 0.000 2.446 240 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.217 240 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.217 240 G C 1.586 176.721 174.900 0.391 0.000 1.168 240 G CA 1.044 46.401 45.100 0.427 0.000 0.771 240 G HN 0.512 nan 8.290 nan 0.000 0.551 241 Y N 1.215 121.621 120.300 0.176 0.000 2.181 241 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 241 Y C 2.884 178.941 175.900 0.261 0.000 1.146 241 Y CA 1.555 59.799 58.100 0.239 0.000 1.164 241 Y CB -0.308 38.125 38.460 -0.045 0.000 0.982 241 Y HN 0.045 nan 8.280 nan 0.000 0.515 242 V N 0.144 120.335 119.914 0.462 0.000 2.358 242 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 242 V C 2.474 178.858 176.094 0.483 0.000 1.047 242 V CA 1.873 64.434 62.300 0.435 0.000 1.035 242 V CB -0.769 31.292 31.823 0.398 0.000 0.658 242 V HN 0.422 nan 8.190 nan 0.000 0.452 243 L N -0.819 120.678 121.223 0.456 0.000 2.083 243 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 243 L C 2.265 179.309 176.870 0.289 0.000 1.083 243 L CA 1.437 56.494 54.840 0.362 0.000 0.752 243 L CB -0.272 41.920 42.059 0.222 0.000 0.899 243 L HN 0.317 nan 8.230 nan 0.000 0.433 244 L N -1.295 120.026 121.223 0.163 0.000 2.395 244 L HA -0.081 4.259 4.340 -0.001 0.000 0.218 244 L C 1.943 178.635 176.870 -0.297 0.000 1.130 244 L CA 1.099 55.900 54.840 -0.065 0.000 0.826 244 L CB -0.029 41.918 42.059 -0.186 0.000 0.941 244 L HN 0.370 nan 8.230 nan 0.000 0.451 245 S N -3.565 112.008 115.700 -0.212 0.000 2.617 245 S HA 0.246 4.716 4.470 -0.001 0.000 0.278 245 S C 1.262 175.763 174.600 -0.165 0.000 1.082 245 S CA 0.331 58.357 58.200 -0.289 0.000 1.228 245 S CB 1.027 63.948 63.200 -0.465 0.000 1.130 245 S HN 0.277 nan 8.310 nan 0.000 0.621 246 G N 1.597 110.385 108.800 -0.020 0.000 2.143 246 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.249 246 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.249 246 G C -0.223 174.717 174.900 0.067 0.000 0.981 246 G CA 0.422 45.504 45.100 -0.031 0.000 0.665 246 G HN 0.605 nan 8.290 nan 0.000 0.528 247 L N 1.435 122.758 121.223 0.167 0.000 2.333 247 L HA 0.543 4.883 4.340 -0.001 0.000 0.280 247 L C 0.322 177.355 176.870 0.272 0.000 1.004 247 L CA -0.839 54.137 54.840 0.226 0.000 0.820 247 L CB 2.030 44.272 42.059 0.306 0.000 1.247 247 L HN 0.087 nan 8.230 nan 0.000 0.416 248 S N 4.290 120.047 115.700 0.095 0.000 2.481 248 S HA 0.132 4.601 4.470 -0.001 0.000 0.276 248 S C -1.322 173.135 174.600 -0.239 0.000 1.247 248 S CA -0.865 57.298 58.200 -0.061 0.000 1.053 248 S CB 0.851 64.038 63.200 -0.021 0.000 0.925 248 S HN 0.531 nan 8.310 nan 0.000 0.491 249 P HA -0.020 nan 4.420 nan 0.000 0.230 249 P C 0.193 176.900 177.300 -0.987 0.000 1.158 249 P CA 1.031 63.389 63.100 -1.236 0.000 0.769 249 P CB 0.063 30.396 31.700 -2.279 0.000 0.807 250 F N -0.371 119.438 119.950 -0.235 0.000 2.747 250 F HA 0.394 4.920 4.527 -0.001 0.000 0.305 250 F C 1.508 177.284 175.800 -0.041 0.000 1.065 250 F CA -0.769 57.169 58.000 -0.104 0.000 1.230 250 F CB -1.026 37.925 39.000 -0.080 0.000 1.027 250 F HN -0.219 nan 8.300 nan 0.000 0.607 251 A N 1.193 124.079 122.820 0.110 0.000 2.603 251 A HA 0.387 4.706 4.320 -0.001 0.000 0.235 251 A C 0.903 178.533 177.584 0.077 0.000 1.035 251 A CA 1.170 53.259 52.037 0.088 0.000 0.755 251 A CB -0.675 18.362 19.000 0.061 0.000 0.954 251 A HN 0.429 nan 8.150 nan 0.000 0.511 252 G N -0.059 108.783 108.800 0.070 0.000 3.217 252 G HA2 0.470 4.430 3.960 -0.001 0.000 0.213 252 G HA3 0.470 4.430 3.960 -0.001 0.000 0.213 252 G C 0.505 175.433 174.900 0.046 0.000 1.294 252 G CA -0.042 45.092 45.100 0.057 0.000 0.987 252 G HN 0.526 nan 8.290 nan 0.000 0.584 253 E N 0.126 120.348 120.200 0.037 0.000 2.077 253 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 253 E C 0.425 177.043 176.600 0.029 0.000 0.989 253 E CA 1.620 58.039 56.400 0.031 0.000 0.800 253 E CB -0.035 29.680 29.700 0.024 0.000 0.746 253 E HN 0.633 nan 8.360 nan 0.000 0.452 254 D N -2.366 118.052 120.400 0.030 0.000 2.744 254 D HA 0.111 4.751 4.640 -0.001 0.000 0.304 254 D C 0.336 176.656 176.300 0.033 0.000 1.179 254 D CA -0.577 53.440 54.000 0.027 0.000 1.024 254 D CB -0.025 40.786 40.800 0.019 0.000 1.453 254 D HN -0.395 nan 8.370 nan 0.000 0.529 255 D N -0.536 119.883 120.400 0.031 0.000 2.178 255 D HA -0.062 4.578 4.640 -0.001 0.000 0.202 255 D C 1.812 178.129 176.300 0.028 0.000 0.974 255 D CA 0.564 54.586 54.000 0.036 0.000 0.841 255 D CB 0.022 40.844 40.800 0.037 0.000 0.953 255 D HN 0.368 nan 8.370 nan 0.000 0.478 256 L N 0.721 121.955 121.223 0.018 0.000 2.046 256 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 256 L C 2.249 179.125 176.870 0.011 0.000 1.077 256 L CA 1.517 56.363 54.840 0.009 0.000 0.747 256 L CB -0.013 42.048 42.059 0.004 0.000 0.896 256 L HN -0.149 nan 8.230 nan 0.000 0.432 257 E N -0.429 119.782 120.200 0.018 0.000 2.077 257 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 257 E C 1.913 178.533 176.600 0.033 0.000 0.989 257 E CA 2.084 58.498 56.400 0.024 0.000 0.800 257 E CB -0.170 29.548 29.700 0.030 0.000 0.746 257 E HN 0.474 nan 8.360 nan 0.000 0.452 258 T N 0.758 115.338 114.554 0.042 0.000 2.684 258 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 258 T C 1.803 176.516 174.700 0.021 0.000 1.036 258 T CA 1.409 63.545 62.100 0.060 0.000 1.148 258 T CB -0.282 68.630 68.868 0.074 0.000 0.863 258 T HN 0.145 nan 8.240 nan 0.000 0.436 259 L N 0.760 121.984 121.223 0.001 0.000 2.131 259 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 259 L C 3.000 179.835 176.870 -0.059 0.000 1.092 259 L CA 0.898 55.716 54.840 -0.037 0.000 0.759 259 L CB -0.533 41.513 42.059 -0.021 0.000 0.903 259 L HN 0.194 nan 8.230 nan 0.000 0.435 260 Q N 0.068 119.850 119.800 -0.030 0.000 2.046 260 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 260 Q C 2.036 178.017 176.000 -0.031 0.000 0.975 260 Q CA 1.352 57.138 55.803 -0.029 0.000 0.836 260 Q CB -0.473 28.260 28.738 -0.008 0.000 0.896 260 Q HN 0.496 nan 8.270 nan 0.000 0.428 261 N N 0.118 118.818 118.700 -0.000 0.000 2.205 261 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 261 N C 1.846 177.306 175.510 -0.085 0.000 1.015 261 N CA 0.790 53.867 53.050 0.044 0.000 0.862 261 N CB -0.355 38.224 38.487 0.153 0.000 0.986 261 N HN 0.018 nan 8.380 nan 0.000 0.429 262 V N 1.092 120.848 119.914 -0.262 0.000 2.358 262 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 262 V C 2.151 178.041 176.094 -0.340 0.000 1.047 262 V CA 1.353 63.320 62.300 -0.556 0.000 1.035 262 V CB -0.329 31.205 31.823 -0.481 0.000 0.658 262 V HN 0.283 nan 8.190 nan 0.000 0.452 263 K N -0.152 120.127 120.400 -0.202 0.000 2.032 263 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 263 K C 2.415 178.955 176.600 -0.100 0.000 1.048 263 K CA 1.713 57.913 56.287 -0.145 0.000 0.927 263 K CB -0.233 32.210 32.500 -0.096 0.000 0.712 263 K HN 0.373 nan 8.250 nan 0.000 0.441 264 R N -0.114 120.351 120.500 -0.058 0.000 2.075 264 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 264 R C 1.108 177.431 176.300 0.038 0.000 1.126 264 R CA 0.894 56.992 56.100 -0.004 0.000 0.963 264 R CB -0.523 29.792 30.300 0.024 0.000 0.858 264 R HN 0.331 nan 8.270 nan 0.000 0.435 265 C N 3.180 122.524 119.300 0.073 0.000 3.514 265 C HA -0.119 4.340 4.460 -0.001 0.000 0.286 265 C C -0.979 174.205 174.990 0.323 0.000 1.302 265 C CA 0.521 59.689 59.018 0.250 0.000 2.239 265 C CB -2.064 25.780 27.740 0.173 0.000 1.429 265 C HN 0.644 nan 8.230 nan 0.000 0.565 266 D N 4.354 124.948 120.400 0.323 0.000 2.478 266 D HA 0.485 5.125 4.640 -0.001 0.000 0.240 266 D C -0.432 175.951 176.300 0.138 0.000 1.364 266 D CA -0.329 53.739 54.000 0.112 0.000 0.987 266 D CB 0.633 41.443 40.800 0.018 0.000 1.328 266 D HN 0.751 nan 8.370 nan 0.000 0.584 267 W N 1.439 122.712 121.300 -0.045 0.000 2.902 267 W HA 0.791 5.451 4.660 -0.001 0.000 0.346 267 W C -0.838 175.516 176.519 -0.275 0.000 1.139 267 W CA -0.994 56.231 57.345 -0.200 0.000 1.139 267 W CB 1.030 30.221 29.460 -0.448 0.000 1.439 267 W HN 0.222 nan 8.180 nan 0.000 0.558 268 E N 0.594 120.697 120.200 -0.161 0.000 2.367 268 E HA 0.395 4.745 4.350 -0.001 0.000 0.273 268 E C -1.768 174.785 176.600 -0.078 0.000 0.903 268 E CA -1.014 55.213 56.400 -0.289 0.000 0.764 268 E CB 2.584 32.195 29.700 -0.148 0.000 1.252 268 E HN 0.269 nan 8.360 nan 0.000 0.446 269 F N 1.800 121.713 119.950 -0.062 0.000 2.472 269 F HA 0.100 4.626 4.527 -0.001 0.000 0.364 269 F C 0.985 176.715 175.800 -0.116 0.000 1.090 269 F CA -0.247 57.587 58.000 -0.277 0.000 1.188 269 F CB 0.238 38.925 39.000 -0.521 0.000 1.105 269 F HN 0.310 nan 8.300 nan 0.000 0.536 270 D N 2.695 123.211 120.400 0.194 0.000 2.506 270 D HA -0.062 4.578 4.640 -0.001 0.000 0.234 270 D C 1.029 177.471 176.300 0.237 0.000 1.143 270 D CA 0.585 54.732 54.000 0.244 0.000 0.871 270 D CB 0.772 41.765 40.800 0.322 0.000 1.190 270 D HN 0.664 nan 8.370 nan 0.000 0.459 271 E N 1.378 121.670 120.200 0.153 0.000 2.076 271 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 271 E C 1.049 177.714 176.600 0.109 0.000 0.979 271 E CA 0.728 57.200 56.400 0.120 0.000 0.807 271 E CB 0.164 29.910 29.700 0.075 0.000 0.761 271 E HN 0.513 nan 8.360 nan 0.000 0.454 272 D N 0.628 121.083 120.400 0.090 0.000 2.091 272 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 272 D C 1.786 178.105 176.300 0.032 0.000 0.980 272 D CA 1.315 55.347 54.000 0.053 0.000 0.831 272 D CB -0.176 40.647 40.800 0.037 0.000 0.987 272 D HN 0.128 nan 8.370 nan 0.000 0.460 273 A N -0.726 122.114 122.820 0.033 0.000 2.167 273 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 273 A C 1.245 178.698 177.584 -0.218 0.000 1.151 273 A CA 0.371 52.356 52.037 -0.087 0.000 0.735 273 A CB -0.418 18.509 19.000 -0.121 0.000 0.802 273 A HN 0.129 nan 8.150 nan 0.000 0.467 274 F N -0.185 119.730 119.950 -0.059 0.000 2.654 274 F HA 0.078 4.605 4.527 -0.000 0.000 0.303 274 F C 2.187 177.932 175.800 -0.091 0.000 1.099 274 F CA 0.471 58.411 58.000 -0.099 0.000 1.270 274 F CB 0.416 39.351 39.000 -0.109 0.000 1.024 274 F HN 0.275 nan 8.300 nan 0.000 0.548 275 S N -0.946 114.788 115.700 0.056 0.000 2.387 275 S HA -0.126 4.344 4.470 -0.001 0.000 0.226 275 S C 1.638 176.235 174.600 -0.004 0.000 1.026 275 S CA 1.043 59.258 58.200 0.025 0.000 0.972 275 S CB -0.726 62.485 63.200 0.018 0.000 0.814 275 S HN 0.235 nan 8.310 nan 0.000 0.477 276 S N 0.949 116.633 115.700 -0.027 0.000 2.677 276 S HA 0.520 4.990 4.470 -0.001 0.000 0.246 276 S C -0.129 174.448 174.600 -0.039 0.000 1.005 276 S CA -0.697 57.484 58.200 -0.032 0.000 1.062 276 S CB -0.244 62.933 63.200 -0.038 0.000 0.778 276 S HN 0.278 nan 8.310 nan 0.000 0.461 277 V N 2.278 122.169 119.914 -0.038 0.000 2.588 277 V HA 0.508 4.628 4.120 -0.001 0.000 0.304 277 V C 0.450 176.516 176.094 -0.048 0.000 1.042 277 V CA -0.940 61.337 62.300 -0.038 0.000 0.877 277 V CB 1.909 33.700 31.823 -0.053 0.000 0.996 277 V HN 0.609 nan 8.190 nan 0.000 0.425 278 S N 4.548 120.223 115.700 -0.041 0.000 2.576 278 S HA 0.203 4.673 4.470 -0.001 0.000 0.272 278 S C -1.815 172.712 174.600 -0.122 0.000 1.352 278 S CA -0.608 57.556 58.200 -0.061 0.000 1.021 278 S CB 0.663 63.838 63.200 -0.041 0.000 0.887 278 S HN 0.581 nan 8.310 nan 0.000 0.542 279 P HA -0.068 nan 4.420 nan 0.000 0.215 279 P C 1.056 178.306 177.300 -0.084 0.000 1.153 279 P CA 1.169 64.216 63.100 -0.088 0.000 0.853 279 P CB -0.012 31.668 31.700 -0.034 0.000 0.788 280 E N -0.419 119.745 120.200 -0.060 0.000 2.153 280 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 280 E C 2.069 178.593 176.600 -0.127 0.000 0.988 280 E CA 1.379 57.782 56.400 0.005 0.000 0.811 280 E CB -0.743 28.979 29.700 0.036 0.000 0.746 280 E HN 0.179 nan 8.360 nan 0.000 0.466 281 A N 0.975 123.490 122.820 -0.508 0.000 1.929 281 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 281 A C 1.858 179.108 177.584 -0.557 0.000 1.176 281 A CA 1.251 52.590 52.037 -1.164 0.000 0.628 281 A CB -0.135 18.260 19.000 -1.009 0.000 0.816 281 A HN 0.041 nan 8.150 nan 0.000 0.444 282 K N -0.521 119.662 120.400 -0.361 0.000 2.062 282 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 282 K C 1.733 178.356 176.600 0.038 0.000 1.051 282 K CA 1.434 57.536 56.287 -0.308 0.000 0.941 282 K CB -0.237 31.905 32.500 -0.597 0.000 0.719 282 K HN 0.473 nan 8.250 nan 0.000 0.440 283 D N 0.186 120.609 120.400 0.039 0.000 2.149 283 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 283 D C 1.566 177.952 176.300 0.143 0.000 0.990 283 D CA 0.981 55.076 54.000 0.159 0.000 0.839 283 D CB 0.004 40.946 40.800 0.236 0.000 0.948 283 D HN 0.108 nan 8.370 nan 0.000 0.460 284 F N 0.644 120.512 119.950 -0.138 0.000 2.051 284 F HA -0.102 4.425 4.527 -0.000 0.000 0.296 284 F C 2.017 177.717 175.800 -0.168 0.000 1.122 284 F CA 1.444 59.219 58.000 -0.375 0.000 1.201 284 F CB -0.323 38.416 39.000 -0.435 0.000 0.978 284 F HN -0.043 nan 8.300 nan 0.000 0.472 285 I N 0.361 120.965 120.570 0.057 0.000 2.361 285 I HA -0.298 3.872 4.170 -0.001 0.000 0.251 285 I C 2.500 178.656 176.117 0.065 0.000 1.133 285 I CA 1.424 62.743 61.300 0.031 0.000 1.413 285 I CB -0.541 37.598 38.000 0.232 0.000 1.073 285 I HN 0.189 nan 8.210 nan 0.000 0.424 286 K N 0.939 121.512 120.400 0.288 0.000 2.097 286 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 286 K C 1.449 178.146 176.600 0.162 0.000 1.050 286 K CA 1.101 57.608 56.287 0.368 0.000 0.938 286 K CB -0.035 32.661 32.500 0.328 0.000 0.718 286 K HN 0.358 nan 8.250 nan 0.000 0.442 287 N N 0.646 119.361 118.700 0.026 0.000 2.434 287 N HA -0.001 4.739 4.740 -0.001 0.000 0.196 287 N C 0.995 176.455 175.510 -0.084 0.000 1.183 287 N CA 0.336 53.376 53.050 -0.017 0.000 0.849 287 N CB 0.399 38.867 38.487 -0.032 0.000 0.992 287 N HN 0.257 nan 8.380 nan 0.000 0.460 288 L N -0.613 120.532 121.223 -0.129 0.000 2.694 288 L HA 0.240 4.580 4.340 -0.001 0.000 0.228 288 L C 0.552 177.371 176.870 -0.084 0.000 1.048 288 L CA 0.205 54.956 54.840 -0.148 0.000 0.887 288 L CB 0.454 42.313 42.059 -0.332 0.000 1.265 288 L HN 0.006 nan 8.230 nan 0.000 0.492 289 L N 2.596 123.717 121.223 -0.168 0.000 2.480 289 L HA 0.198 4.537 4.340 -0.001 0.000 0.243 289 L C -0.435 176.634 176.870 0.331 0.000 1.315 289 L CA 0.015 54.696 54.840 -0.264 0.000 1.231 289 L CB -0.157 41.424 42.059 -0.797 0.000 1.444 289 L HN 0.207 nan 8.230 nan 0.000 0.409 290 Q N 0.726 120.776 119.800 0.415 0.000 2.337 290 Q HA 0.186 4.525 4.340 -0.001 0.000 0.266 290 Q C 0.497 176.700 176.000 0.337 0.000 1.023 290 Q CA -0.352 55.655 55.803 0.340 0.000 0.829 290 Q CB 3.005 31.857 28.738 0.190 0.000 1.306 290 Q HN 0.243 nan 8.270 nan 0.000 0.449 291 K N 1.984 122.509 120.400 0.208 0.000 2.026 291 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 291 K C 0.130 176.710 176.600 -0.033 0.000 1.048 291 K CA 1.151 57.461 56.287 0.039 0.000 0.929 291 K CB 0.250 32.753 32.500 0.006 0.000 0.713 291 K HN 0.573 nan 8.250 nan 0.000 0.439 292 E N 0.700 120.894 120.200 -0.011 0.000 2.328 292 E HA 0.002 4.352 4.350 -0.001 0.000 0.265 292 E C -2.060 174.477 176.600 -0.105 0.000 1.057 292 E CA -1.722 54.639 56.400 -0.065 0.000 0.916 292 E CB 1.253 30.932 29.700 -0.034 0.000 0.993 292 E HN 0.108 nan 8.360 nan 0.000 0.446 293 P HA -0.193 nan 4.420 nan 0.000 0.215 293 P C 0.456 177.578 177.300 -0.298 0.000 1.157 293 P CA 1.305 64.093 63.100 -0.521 0.000 0.874 293 P CB 0.248 31.165 31.700 -1.305 0.000 0.790 294 R N -0.560 119.822 120.500 -0.197 0.000 2.285 294 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 294 R C 1.750 178.059 176.300 0.015 0.000 1.068 294 R CA 0.871 56.945 56.100 -0.043 0.000 1.004 294 R CB -0.530 29.758 30.300 -0.020 0.000 0.873 294 R HN 0.243 nan 8.270 nan 0.000 0.467 295 K N 0.096 120.502 120.400 0.009 0.000 2.404 295 K HA 0.112 4.432 4.320 -0.001 0.000 0.194 295 K C 0.028 176.668 176.600 0.067 0.000 1.023 295 K CA 0.065 56.377 56.287 0.043 0.000 1.094 295 K CB 0.456 32.981 32.500 0.041 0.000 0.841 295 K HN 0.079 nan 8.250 nan 0.000 0.523 296 R N 1.004 121.553 120.500 0.083 0.000 2.457 296 R HA 0.301 4.641 4.340 -0.001 0.000 0.284 296 R C -0.090 176.269 176.300 0.097 0.000 1.024 296 R CA -0.579 55.579 56.100 0.097 0.000 1.025 296 R CB 0.918 31.311 30.300 0.155 0.000 1.063 296 R HN -0.033 nan 8.270 nan 0.000 0.493 297 L N 2.074 123.327 121.223 0.051 0.000 2.485 297 L HA 0.064 4.403 4.340 -0.001 0.000 0.275 297 L C 1.093 178.035 176.870 0.121 0.000 1.207 297 L CA -0.035 54.847 54.840 0.070 0.000 0.855 297 L CB 0.260 42.318 42.059 -0.002 0.000 1.114 297 L HN 0.773 nan 8.230 nan 0.000 0.485 298 T N -0.782 113.867 114.554 0.158 0.000 2.754 298 T HA 0.068 4.418 4.350 -0.001 0.000 0.286 298 T C 1.139 175.939 174.700 0.166 0.000 0.997 298 T CA -0.631 61.585 62.100 0.195 0.000 0.982 298 T CB 1.378 70.375 68.868 0.215 0.000 1.027 298 T HN 0.354 nan 8.240 nan 0.000 0.529 299 V N 0.796 120.793 119.914 0.138 0.000 2.407 299 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 299 V C 2.392 178.465 176.094 -0.034 0.000 1.055 299 V CA 2.060 64.361 62.300 0.002 0.000 1.049 299 V CB -1.181 30.531 31.823 -0.185 0.000 0.662 299 V HN 0.968 nan 8.190 nan 0.000 0.455 300 H N -0.098 119.018 119.070 0.077 0.000 2.357 300 H HA -0.106 4.450 4.556 -0.001 0.000 0.301 300 H C 2.086 177.481 175.328 0.112 0.000 1.082 300 H CA 1.863 57.956 56.048 0.075 0.000 1.342 300 H CB -0.151 29.641 29.762 0.051 0.000 1.389 300 H HN 0.445 nan 8.280 nan 0.000 0.511 301 D N 0.092 120.638 120.400 0.244 0.000 2.264 301 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 301 D C 2.034 178.491 176.300 0.261 0.000 0.966 301 D CA 0.983 55.116 54.000 0.221 0.000 0.864 301 D CB -0.187 40.724 40.800 0.186 0.000 0.933 301 D HN 0.459 nan 8.370 nan 0.000 0.499 302 A N 0.191 123.159 122.820 0.248 0.000 1.975 302 A HA 0.046 4.366 4.320 -0.001 0.000 0.215 302 A C 2.187 180.011 177.584 0.401 0.000 1.170 302 A CA 0.323 52.581 52.037 0.370 0.000 0.656 302 A CB -0.382 18.816 19.000 0.330 0.000 0.821 302 A HN 0.172 nan 8.150 nan 0.000 0.449 303 L N -0.545 120.828 121.223 0.249 0.000 2.313 303 L HA 0.010 4.349 4.340 -0.001 0.000 0.214 303 L C 1.354 178.333 176.870 0.183 0.000 1.119 303 L CA 0.582 55.529 54.840 0.177 0.000 0.809 303 L CB -0.053 42.068 42.059 0.103 0.000 0.933 303 L HN 0.276 nan 8.230 nan 0.000 0.449 304 E N -1.320 119.011 120.200 0.218 0.000 2.451 304 E HA 0.067 4.416 4.350 -0.001 0.000 0.194 304 E C 0.005 176.742 176.600 0.228 0.000 1.027 304 E CA 0.053 56.565 56.400 0.187 0.000 0.914 304 E CB 0.021 29.819 29.700 0.162 0.000 1.054 304 E HN 0.316 nan 8.360 nan 0.000 0.461 305 H N 1.008 120.205 119.070 0.212 0.000 2.502 305 H HA 0.120 4.676 4.556 -0.001 0.000 0.327 305 H C -1.771 173.702 175.328 0.242 0.000 1.099 305 H CA -1.902 54.302 56.048 0.260 0.000 1.323 305 H CB 1.916 31.927 29.762 0.416 0.000 1.450 305 H HN -0.247 nan 8.280 nan 0.000 0.502 306 P HA -0.197 nan 4.420 nan 0.000 0.218 306 P C 1.099 178.565 177.300 0.277 0.000 1.147 306 P CA 1.213 64.332 63.100 0.031 0.000 0.827 306 P CB -0.091 31.560 31.700 -0.081 0.000 0.778 307 W N -0.623 120.764 121.300 0.145 0.000 2.584 307 W HA 0.057 4.716 4.660 -0.001 0.000 0.264 307 W C 1.545 178.091 176.519 0.045 0.000 1.264 307 W CA 1.101 58.477 57.345 0.052 0.000 1.306 307 W CB -0.274 29.209 29.460 0.038 0.000 1.110 307 W HN -0.150 nan 8.180 nan 0.000 0.606 308 L N -0.209 121.090 121.223 0.126 0.000 2.609 308 L HA 0.173 4.513 4.340 -0.001 0.000 0.230 308 L C 1.722 178.598 176.870 0.010 0.000 1.064 308 L CA 0.394 55.197 54.840 -0.062 0.000 0.873 308 L CB -0.364 41.672 42.059 -0.038 0.000 1.139 308 L HN -0.330 nan 8.230 nan 0.000 0.490 309 K N 1.322 121.773 120.400 0.085 0.000 2.814 309 K HA 0.324 4.643 4.320 -0.001 0.000 0.213 309 K C -0.135 176.489 176.600 0.040 0.000 1.113 309 K CA -0.142 56.178 56.287 0.056 0.000 1.145 309 K CB 0.365 32.912 32.500 0.078 0.000 0.948 309 K HN 0.194 nan 8.250 nan 0.000 0.464 310 G N 0.117 108.939 108.800 0.037 0.000 2.695 310 G HA2 0.141 4.100 3.960 -0.001 0.000 0.290 310 G HA3 0.141 4.100 3.960 -0.001 0.000 0.290 310 G C -1.934 172.854 174.900 -0.187 0.000 1.410 310 G CA -0.623 44.448 45.100 -0.047 0.000 0.844 310 G HN 0.215 nan 8.290 nan 0.000 0.478 311 D N -0.917 119.257 120.400 -0.376 0.000 2.274 311 D HA 0.485 5.124 4.640 -0.001 0.000 0.239 311 D C -0.176 175.728 176.300 -0.660 0.000 1.104 311 D CA -0.347 53.436 54.000 -0.361 0.000 0.840 311 D CB 0.393 41.061 40.800 -0.220 0.000 1.100 311 D HN 0.327 nan 8.370 nan 0.000 0.477 312 H N 2.205 121.240 119.070 -0.058 0.000 2.767 312 H HA 0.119 4.674 4.556 -0.001 0.000 0.235 312 H C 0.772 176.061 175.328 -0.064 0.000 1.256 312 H CA 0.026 56.048 56.048 -0.043 0.000 0.957 312 H CB 0.375 30.120 29.762 -0.028 0.000 2.117 312 H HN 0.418 nan 8.280 nan 0.000 0.602 313 S N 0.259 115.942 115.700 -0.029 0.000 2.562 313 S HA -0.102 4.368 4.470 -0.001 0.000 0.221 313 S C 1.210 175.796 174.600 -0.024 0.000 0.975 313 S CA 0.030 58.205 58.200 -0.042 0.000 0.918 313 S CB -0.181 62.981 63.200 -0.064 0.000 0.772 313 S HN 0.492 nan 8.310 nan 0.000 0.531 314 N N 1.630 120.327 118.700 -0.006 0.000 2.375 314 N HA 0.100 4.839 4.740 -0.001 0.000 0.220 314 N C -0.376 175.154 175.510 0.032 0.000 1.170 314 N CA -0.124 52.928 53.050 0.004 0.000 0.833 314 N CB -0.052 38.434 38.487 -0.002 0.000 1.069 314 N HN 0.440 nan 8.380 nan 0.000 0.479 315 L N 1.096 122.340 121.223 0.035 0.000 2.462 315 L HA 0.256 4.596 4.340 -0.001 0.000 0.255 315 L C 0.309 177.184 176.870 0.008 0.000 1.076 315 L CA -0.342 54.522 54.840 0.039 0.000 0.920 315 L CB 1.586 43.691 42.059 0.076 0.000 1.214 315 L HN 0.074 nan 8.230 nan 0.000 0.472 316 T N -4.154 110.395 114.554 -0.007 0.000 3.174 316 T HA 0.139 4.489 4.350 -0.001 0.000 0.269 316 T C 0.631 175.314 174.700 -0.028 0.000 1.017 316 T CA -0.372 61.712 62.100 -0.027 0.000 0.899 316 T CB 0.174 69.018 68.868 -0.040 0.000 1.077 316 T HN 0.231 nan 8.240 nan 0.000 0.552 317 S N 3.089 118.779 115.700 -0.017 0.000 2.507 317 S HA 0.141 4.611 4.470 -0.001 0.000 0.299 317 S C 0.530 175.118 174.600 -0.021 0.000 1.214 317 S CA -0.507 57.682 58.200 -0.018 0.000 1.137 317 S CB 0.073 63.264 63.200 -0.014 0.000 1.009 317 S HN 0.511 nan 8.310 nan 0.000 0.512 318 R N 3.409 123.895 120.500 -0.024 0.000 2.504 318 R HA -0.031 4.309 4.340 -0.001 0.000 0.291 318 R C -0.406 175.895 176.300 0.001 0.000 0.974 318 R CA 0.125 56.214 56.100 -0.019 0.000 1.077 318 R CB 0.052 30.339 30.300 -0.022 0.000 0.926 318 R HN 0.439 nan 8.270 nan 0.000 0.407 319 I N 8.236 128.823 120.570 0.029 0.000 2.291 319 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 319 I C -1.915 174.254 176.117 0.086 0.000 1.064 319 I CA -2.977 58.351 61.300 0.046 0.000 1.269 319 I CB 0.660 38.726 38.000 0.111 0.000 1.418 319 I HN 0.459 nan 8.210 nan 0.000 0.485 320 P HA 0.007 nan 4.420 nan 0.000 0.265 320 P C 0.984 178.357 177.300 0.122 0.000 1.187 320 P CA 0.242 63.379 63.100 0.061 0.000 0.766 320 P CB 0.538 32.251 31.700 0.022 0.000 0.820 321 S N 0.662 116.464 115.700 0.171 0.000 2.447 321 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 321 S C 1.776 176.505 174.600 0.215 0.000 1.006 321 S CA 1.193 59.561 58.200 0.280 0.000 0.957 321 S CB -1.254 62.075 63.200 0.216 0.000 0.773 321 S HN 0.548 nan 8.310 nan 0.000 0.507 322 S N 2.677 118.434 115.700 0.095 0.000 2.420 322 S HA -0.136 4.333 4.470 -0.001 0.000 0.237 322 S C 1.794 176.386 174.600 -0.013 0.000 1.023 322 S CA 0.800 59.029 58.200 0.048 0.000 0.991 322 S CB -0.599 62.616 63.200 0.024 0.000 0.792 322 S HN 0.560 nan 8.310 nan 0.000 0.488 323 R N -0.173 120.247 120.500 -0.134 0.000 2.241 323 R HA -0.015 4.325 4.340 -0.001 0.000 0.224 323 R C 0.919 176.940 176.300 -0.465 0.000 1.101 323 R CA 1.340 57.234 56.100 -0.345 0.000 0.995 323 R CB -0.309 29.676 30.300 -0.525 0.000 0.870 323 R HN 0.627 nan 8.270 nan 0.000 0.463 324 Y N -1.071 119.295 120.300 0.109 0.000 2.467 324 Y HA 0.161 4.710 4.550 -0.001 0.000 0.250 324 Y C 1.428 177.392 175.900 0.108 0.000 1.155 324 Y CA -0.515 57.672 58.100 0.146 0.000 1.249 324 Y CB -0.015 38.571 38.460 0.211 0.000 1.146 324 Y HN -0.063 nan 8.280 nan 0.000 0.524 325 N N 1.283 120.075 118.700 0.153 0.000 2.037 325 N HA -0.214 4.526 4.740 -0.001 0.000 0.196 325 N C 1.623 177.193 175.510 0.099 0.000 1.034 325 N CA 1.800 54.920 53.050 0.116 0.000 0.861 325 N CB -0.142 38.389 38.487 0.073 0.000 1.039 325 N HN 0.187 nan 8.380 nan 0.000 0.427 326 K N 0.374 120.819 120.400 0.074 0.000 2.057 326 K HA 0.010 4.329 4.320 -0.001 0.000 0.207 326 K C 1.972 178.611 176.600 0.065 0.000 1.049 326 K CA 0.996 57.319 56.287 0.060 0.000 0.931 326 K CB -0.232 32.293 32.500 0.042 0.000 0.714 326 K HN 0.389 nan 8.250 nan 0.000 0.440 327 I N -1.398 119.219 120.570 0.078 0.000 2.286 327 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 327 I C 1.905 178.050 176.117 0.047 0.000 1.104 327 I CA 1.139 62.459 61.300 0.033 0.000 1.397 327 I CB -0.424 37.548 38.000 -0.046 0.000 1.072 327 I HN -0.017 nan 8.210 nan 0.000 0.417 328 R N 0.993 121.568 120.500 0.126 0.000 2.096 328 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 328 R C 2.406 178.767 176.300 0.102 0.000 1.127 328 R CA 1.428 57.607 56.100 0.132 0.000 0.968 328 R CB -0.336 30.066 30.300 0.169 0.000 0.861 328 R HN 0.546 nan 8.270 nan 0.000 0.440 329 Q N 0.403 120.257 119.800 0.091 0.000 2.119 329 Q HA -0.118 4.221 4.340 -0.001 0.000 0.201 329 Q C 1.718 177.761 176.000 0.071 0.000 0.972 329 Q CA 1.022 56.871 55.803 0.076 0.000 0.847 329 Q CB 0.043 28.820 28.738 0.065 0.000 0.903 329 Q HN 0.154 nan 8.270 nan 0.000 0.433 330 K N 0.508 120.946 120.400 0.064 0.000 2.551 330 K HA 0.011 4.331 4.320 -0.001 0.000 0.192 330 K C 1.237 177.883 176.600 0.076 0.000 1.027 330 K CA 0.214 56.536 56.287 0.058 0.000 1.059 330 K CB 0.294 32.822 32.500 0.047 0.000 0.831 330 K HN 0.214 nan 8.250 nan 0.000 0.508 331 I N -0.559 120.073 120.570 0.104 0.000 3.445 331 I HA -0.049 4.121 4.170 -0.001 0.000 0.288 331 I C 1.288 177.556 176.117 0.253 0.000 1.198 331 I CA 0.178 61.583 61.300 0.175 0.000 1.417 331 I CB 0.234 38.324 38.000 0.151 0.000 1.205 331 I HN -0.095 nan 8.210 nan 0.000 0.448 332 K N 0.987 121.492 120.400 0.176 0.000 2.366 332 K HA -0.081 4.239 4.320 -0.001 0.000 0.198 332 K C 1.766 178.462 176.600 0.160 0.000 1.044 332 K CA 0.680 57.073 56.287 0.176 0.000 0.973 332 K CB -0.041 32.528 32.500 0.116 0.000 0.767 332 K HN 0.226 nan 8.250 nan 0.000 0.475 333 E N 0.380 120.651 120.200 0.118 0.000 2.122 333 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 333 E C 1.653 178.277 176.600 0.041 0.000 0.977 333 E CA 0.609 57.051 56.400 0.070 0.000 0.820 333 E CB 0.185 29.915 29.700 0.049 0.000 0.770 333 E HN 0.136 nan 8.360 nan 0.000 0.462 334 K N -0.479 119.932 120.400 0.017 0.000 2.283 334 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 334 K C 0.320 176.735 176.600 -0.308 0.000 1.048 334 K CA 1.045 57.238 56.287 -0.157 0.000 0.948 334 K CB 0.141 32.507 32.500 -0.224 0.000 0.742 334 K HN 0.178 nan 8.250 nan 0.000 0.458 335 Y N -1.079 119.302 120.300 0.134 0.000 2.682 335 Y HA 0.356 4.905 4.550 -0.001 0.000 0.251 335 Y C 0.953 176.960 175.900 0.179 0.000 1.172 335 Y CA -0.282 57.934 58.100 0.194 0.000 1.186 335 Y CB 0.872 39.429 38.460 0.162 0.000 1.216 335 Y HN 0.059 nan 8.280 nan 0.000 0.540 336 A N -0.453 122.477 122.820 0.183 0.000 2.261 336 A HA -0.010 4.309 4.320 -0.001 0.000 0.208 336 A C 1.273 178.866 177.584 0.014 0.000 1.223 336 A CA 0.887 52.985 52.037 0.102 0.000 0.833 336 A CB -0.340 18.695 19.000 0.058 0.000 0.830 336 A HN 0.321 nan 8.150 nan 0.000 0.483 337 D N -1.595 118.785 120.400 -0.033 0.000 2.367 337 D HA 0.052 4.692 4.640 -0.001 0.000 0.207 337 D C -0.302 175.629 176.300 -0.615 0.000 1.034 337 D CA 0.518 54.311 54.000 -0.344 0.000 0.861 337 D CB 0.261 40.786 40.800 -0.459 0.000 0.943 337 D HN 0.651 nan 8.370 nan 0.000 0.515 338 W N 1.707 123.032 121.300 0.042 0.000 2.799 338 W HA 0.367 5.027 4.660 -0.001 0.000 0.349 338 W C -2.010 174.523 176.519 0.023 0.000 1.100 338 W CA -1.892 55.470 57.345 0.028 0.000 1.174 338 W CB 0.127 29.607 29.460 0.033 0.000 1.427 338 W HN -0.315 nan 8.180 nan 0.000 0.547 339 P HA 0.235 nan 4.420 nan 0.000 0.272 339 P C -0.520 176.848 177.300 0.113 0.000 1.230 339 P CA -0.165 63.010 63.100 0.125 0.000 0.788 339 P CB 0.587 32.344 31.700 0.095 0.000 0.949 340 A N 3.869 126.733 122.820 0.074 0.000 2.488 340 A HA 0.338 4.658 4.320 -0.001 0.000 0.249 340 A C -1.604 175.990 177.584 0.016 0.000 1.083 340 A CA -0.913 51.152 52.037 0.047 0.000 0.768 340 A CB -1.191 17.834 19.000 0.041 0.000 1.017 340 A HN 0.458 nan 8.150 nan 0.000 0.496 341 P HA 0.227 nan 4.420 nan 0.000 0.275 341 P C -1.199 176.060 177.300 -0.069 0.000 1.228 341 P CA -0.127 62.933 63.100 -0.068 0.000 0.786 341 P CB 0.785 32.408 31.700 -0.128 0.000 0.927 342 Q N 2.272 122.020 119.800 -0.088 0.000 2.414 342 Q HA 0.491 4.830 4.340 -0.001 0.000 0.256 342 Q C -2.845 172.964 176.000 -0.318 0.000 0.974 342 Q CA -1.948 53.797 55.803 -0.097 0.000 0.723 342 Q CB 2.224 30.983 28.738 0.036 0.000 1.281 342 Q HN 0.260 nan 8.270 nan 0.000 0.470 343 P HA 0.172 nan 4.420 nan 0.000 0.306 343 P C 0.438 177.607 177.300 -0.219 0.000 1.309 343 P CA -0.092 62.836 63.100 -0.285 0.000 0.759 343 P CB 0.788 32.295 31.700 -0.322 0.000 1.314 344 A N 0.143 122.862 122.820 -0.167 0.000 1.954 344 A HA -0.245 4.075 4.320 -0.001 0.000 0.222 344 A C 2.229 179.696 177.584 -0.194 0.000 1.199 344 A CA 2.289 54.231 52.037 -0.158 0.000 0.657 344 A CB -2.043 16.880 19.000 -0.129 0.000 0.823 344 A HN 0.575 nan 8.150 nan 0.000 0.463 345 I N -0.199 120.236 120.570 -0.225 0.000 2.761 345 I HA -0.200 3.969 4.170 -0.001 0.000 0.266 345 I C 2.099 178.078 176.117 -0.230 0.000 1.239 345 I CA 1.080 62.245 61.300 -0.224 0.000 1.451 345 I CB -0.216 37.621 38.000 -0.271 0.000 1.096 345 I HN 0.338 nan 8.210 nan 0.000 0.465 346 G N 0.125 108.787 108.800 -0.229 0.000 2.471 346 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 346 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 346 G C 1.620 176.344 174.900 -0.293 0.000 1.125 346 G CA 0.520 45.487 45.100 -0.220 0.000 0.775 346 G HN 0.291 nan 8.290 nan 0.000 0.548 347 R N 1.240 121.527 120.500 -0.356 0.000 2.117 347 R HA -0.115 4.224 4.340 -0.001 0.000 0.243 347 R C 2.503 178.288 176.300 -0.857 0.000 1.143 347 R CA 1.487 57.256 56.100 -0.551 0.000 0.968 347 R CB -0.714 29.261 30.300 -0.542 0.000 0.863 347 R HN 0.581 nan 8.270 nan 0.000 0.444 348 I N -1.991 118.140 120.570 -0.731 0.000 3.102 348 I HA -0.049 4.120 4.170 -0.001 0.000 0.278 348 I C 1.567 177.393 176.117 -0.484 0.000 1.316 348 I CA 1.403 62.245 61.300 -0.764 0.000 1.425 348 I CB -0.392 37.461 38.000 -0.245 0.000 1.073 348 I HN 0.112 nan 8.210 nan 0.000 0.503 349 A N 1.327 123.899 122.820 -0.413 0.000 2.168 349 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 349 A C 1.621 179.067 177.584 -0.229 0.000 1.152 349 A CA 0.903 52.786 52.037 -0.256 0.000 0.716 349 A CB -0.506 18.334 19.000 -0.268 0.000 0.794 349 A HN 0.564 nan 8.150 nan 0.000 0.465 350 N N -0.671 117.818 118.700 -0.351 0.000 2.214 350 N HA 0.196 4.936 4.740 -0.001 0.000 0.214 350 N C -1.233 174.505 175.510 0.381 0.000 1.132 350 N CA 0.187 53.196 53.050 -0.069 0.000 0.856 350 N CB 0.338 38.768 38.487 -0.094 0.000 1.020 350 N HN 0.254 nan 8.380 nan 0.000 0.509 351 F N 0.077 120.088 119.950 0.102 0.000 2.449 351 F HA 0.547 5.073 4.527 -0.001 0.000 0.342 351 F C 0.516 176.111 175.800 -0.341 0.000 1.127 351 F CA -1.634 56.324 58.000 -0.071 0.000 0.975 351 F CB 1.560 40.495 39.000 -0.109 0.000 1.146 351 F HN -0.348 nan 8.300 nan 0.000 0.444 352 S N 0.244 115.619 115.700 -0.542 0.000 2.570 352 S HA 0.426 4.895 4.470 -0.001 0.000 0.270 352 S C 0.497 174.709 174.600 -0.647 0.000 1.149 352 S CA -0.046 57.663 58.200 -0.819 0.000 0.837 352 S CB 1.404 63.639 63.200 -1.607 0.000 1.124 352 S HN 0.588 nan 8.310 nan 0.000 0.465 353 S N 2.051 117.476 115.700 -0.458 0.000 2.489 353 S HA 0.088 4.558 4.470 -0.001 0.000 0.228 353 S C 1.533 175.869 174.600 -0.439 0.000 0.995 353 S CA 0.353 58.343 58.200 -0.351 0.000 0.934 353 S CB -0.589 62.470 63.200 -0.234 0.000 0.771 353 S HN 0.650 nan 8.310 nan 0.000 0.522 354 L N 1.161 122.067 121.223 -0.529 0.000 2.633 354 L HA 0.140 4.480 4.340 -0.001 0.000 0.235 354 L C 2.677 179.401 176.870 -0.243 0.000 1.163 354 L CA 0.516 55.098 54.840 -0.431 0.000 0.859 354 L CB -0.427 41.513 42.059 -0.198 0.000 0.973 354 L HN 0.375 nan 8.230 nan 0.000 0.451 355 R N 0.766 121.054 120.500 -0.353 0.000 2.236 355 R HA -0.101 4.239 4.340 -0.001 0.000 0.208 355 R C 1.892 178.173 176.300 -0.032 0.000 1.036 355 R CA 0.793 56.744 56.100 -0.249 0.000 1.001 355 R CB 0.137 30.137 30.300 -0.500 0.000 0.896 355 R HN 0.280 nan 8.270 nan 0.000 0.464 356 K N -0.815 119.517 120.400 -0.113 0.000 2.296 356 K HA -0.071 4.249 4.320 -0.001 0.000 0.200 356 K C 0.861 177.567 176.600 0.177 0.000 1.048 356 K CA 1.023 57.303 56.287 -0.012 0.000 0.966 356 K CB 0.060 32.512 32.500 -0.080 0.000 0.754 356 K HN 0.519 nan 8.250 nan 0.000 0.466 357 H N -0.020 119.102 119.070 0.087 0.000 2.526 357 H HA 0.184 4.740 4.556 -0.001 0.000 0.274 357 H C -0.185 175.238 175.328 0.158 0.000 0.999 357 H CA -0.184 55.928 56.048 0.108 0.000 1.157 357 H CB 0.361 30.192 29.762 0.114 0.000 1.407 357 H HN -0.072 nan 8.280 nan 0.000 0.568 358 R N 0.462 121.157 120.500 0.326 0.000 2.655 358 R HA 0.140 4.480 4.340 -0.001 0.000 0.261 358 R C -2.522 173.940 176.300 0.269 0.000 1.624 358 R CA -1.345 54.941 56.100 0.311 0.000 1.655 358 R CB 0.951 31.517 30.300 0.444 0.000 1.356 358 R HN 0.135 nan 8.270 nan 0.000 0.684 359 P HA -0.172 nan 4.420 nan 0.000 0.216 359 P C 1.143 178.502 177.300 0.098 0.000 1.150 359 P CA 1.112 64.298 63.100 0.143 0.000 0.837 359 P CB 0.459 32.227 31.700 0.114 0.000 0.786 360 Q N -0.301 119.537 119.800 0.063 0.000 2.016 360 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 360 Q C 2.251 178.231 176.000 -0.034 0.000 0.978 360 Q CA 1.792 57.606 55.803 0.018 0.000 0.833 360 Q CB -0.993 27.750 28.738 0.009 0.000 0.895 360 Q HN 0.251 nan 8.270 nan 0.000 0.427 361 E N -1.088 119.057 120.200 -0.093 0.000 2.072 361 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 361 E C 0.486 176.793 176.600 -0.489 0.000 0.985 361 E CA 1.136 57.346 56.400 -0.317 0.000 0.801 361 E CB -0.082 29.352 29.700 -0.444 0.000 0.750 361 E HN 0.440 nan 8.360 nan 0.000 0.452 362 Y N 0.977 121.328 120.300 0.085 0.000 2.571 362 Y HA 0.302 4.851 4.550 -0.001 0.000 0.275 362 Y C -0.207 175.734 175.900 0.068 0.000 1.179 362 Y CA -0.070 58.081 58.100 0.086 0.000 1.242 362 Y CB -0.122 38.407 38.460 0.114 0.000 1.126 362 Y HN -0.012 nan 8.280 nan 0.000 0.524 363 Q N 0.801 120.666 119.800 0.109 0.000 2.431 363 Q HA -0.207 4.132 4.340 -0.001 0.000 0.344 363 Q C -0.664 175.424 176.000 0.146 0.000 1.384 363 Q CA 0.392 56.263 55.803 0.113 0.000 0.984 363 Q CB -1.241 27.555 28.738 0.096 0.000 1.204 363 Q HN 0.369 nan 8.270 nan 0.000 0.392 364 I N 1.157 121.816 120.570 0.149 0.000 2.460 364 I HA 0.497 4.667 4.170 -0.001 0.000 0.298 364 I C 0.125 176.334 176.117 0.154 0.000 0.989 364 I CA -0.614 60.748 61.300 0.103 0.000 1.173 364 I CB 1.116 39.172 38.000 0.094 0.000 1.338 364 I HN 0.243 nan 8.210 nan 0.000 0.456 365 Y N 2.269 122.566 120.300 -0.005 0.000 2.625 365 Y HA 0.555 5.105 4.550 -0.001 0.000 0.338 365 Y C -1.407 174.456 175.900 -0.061 0.000 1.123 365 Y CA -1.566 56.520 58.100 -0.023 0.000 1.046 365 Y CB 0.593 39.041 38.460 -0.019 0.000 1.299 365 Y HN 0.489 nan 8.280 nan 0.000 0.464 366 D N 1.528 122.004 120.400 0.127 0.000 2.345 366 D HA 0.513 5.153 4.640 -0.001 0.000 0.247 366 D C -0.529 175.715 176.300 -0.094 0.000 1.108 366 D CA 0.171 54.125 54.000 -0.076 0.000 0.894 366 D CB 1.637 42.403 40.800 -0.058 0.000 1.203 366 D HN 0.665 nan 8.370 nan 0.000 0.430 367 S N 0.786 116.285 115.700 -0.335 0.000 2.806 367 S HA 0.713 5.183 4.470 -0.001 0.000 0.306 367 S C -1.801 172.484 174.600 -0.525 0.000 1.167 367 S CA -0.582 57.456 58.200 -0.271 0.000 0.847 367 S CB 0.548 63.562 63.200 -0.310 0.000 1.216 367 S HN 0.410 nan 8.310 nan 0.000 0.532 368 Y N -0.193 119.982 120.300 -0.207 0.000 2.588 368 Y HA 0.587 5.136 4.550 -0.001 0.000 0.343 368 Y C -0.976 174.787 175.900 -0.229 0.000 1.065 368 Y CA -0.746 57.232 58.100 -0.203 0.000 1.038 368 Y CB 1.051 39.471 38.460 -0.066 0.000 1.297 368 Y HN 0.527 nan 8.280 nan 0.000 0.467 369 F N 1.357 121.353 119.950 0.076 0.000 2.396 369 F HA 0.155 4.682 4.527 -0.001 0.000 0.343 369 F C 0.559 176.364 175.800 0.007 0.000 1.104 369 F CA -0.889 57.088 58.000 -0.037 0.000 1.161 369 F CB 0.388 39.320 39.000 -0.113 0.000 1.146 369 F HN 0.391 nan 8.300 nan 0.000 0.522 370 D N 2.757 123.284 120.400 0.211 0.000 2.586 370 D HA -0.084 4.555 4.640 -0.001 0.000 0.234 370 D C 1.173 177.543 176.300 0.118 0.000 1.132 370 D CA 0.497 54.598 54.000 0.169 0.000 0.860 370 D CB 0.535 41.483 40.800 0.247 0.000 1.159 370 D HN 0.507 nan 8.370 nan 0.000 0.490 371 R N 2.686 123.240 120.500 0.090 0.000 2.369 371 R HA -0.022 4.318 4.340 -0.001 0.000 0.200 371 R C 0.434 176.764 176.300 0.049 0.000 1.046 371 R CA 0.542 56.677 56.100 0.059 0.000 1.057 371 R CB 0.300 30.620 30.300 0.033 0.000 0.888 371 R HN 0.243 nan 8.270 nan 0.000 0.474 372 K N 0.291 120.731 120.400 0.065 0.000 2.618 372 K HA 0.167 4.487 4.320 -0.001 0.000 0.207 372 K C -0.506 176.139 176.600 0.075 0.000 1.058 372 K CA 0.013 56.338 56.287 0.064 0.000 1.086 372 K CB 1.014 33.555 32.500 0.068 0.000 0.827 372 K HN 0.117 nan 8.250 nan 0.000 0.481 373 E N 0.761 120.989 120.200 0.048 0.000 2.210 373 E HA 0.520 4.870 4.350 -0.001 0.000 0.266 373 E C -0.432 176.180 176.600 0.021 0.000 0.883 373 E CA -0.559 55.864 56.400 0.039 0.000 0.761 373 E CB 1.662 31.340 29.700 -0.037 0.000 1.156 373 E HN 0.231 nan 8.360 nan 0.000 0.412 374 A N 0.000 122.877 122.820 0.095 0.000 2.254 374 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 374 A CA 0.000 52.099 52.037 0.104 0.000 0.836 374 A CB 0.000 19.106 19.000 0.177 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486