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 2xq8_1_E DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.188 177.300 -0.187 0.000 1.155 7 P CA 0.000 63.129 63.100 0.049 0.000 0.800 7 P CB 0.000 31.745 31.700 0.076 0.000 0.726 8 P HA 0.184 nan 4.420 nan 0.000 0.271 8 P C -2.311 174.477 177.300 -0.853 0.000 1.216 8 P CA -1.187 61.104 63.100 -1.347 0.000 0.776 8 P CB -0.252 30.968 31.700 -0.800 0.000 0.881 9 P HA 0.161 nan 4.420 nan 0.000 0.270 9 P C 0.184 177.306 177.300 -0.296 0.000 1.242 9 P CA 0.081 62.922 63.100 -0.433 0.000 0.768 9 P CB 0.214 31.734 31.700 -0.300 0.000 0.820 10 I N 2.642 123.096 120.570 -0.192 0.000 2.664 10 I HA 0.096 4.272 4.170 0.010 0.000 0.284 10 I C 1.171 177.227 176.117 -0.102 0.000 1.154 10 I CA 0.245 61.463 61.300 -0.136 0.000 1.402 10 I CB -0.057 37.886 38.000 -0.095 0.000 1.395 10 I HN 0.385 nan 8.210 nan 0.000 0.545 11 A N 5.678 128.439 122.820 -0.098 0.000 2.373 11 A HA 0.546 4.872 4.320 0.010 0.000 0.291 11 A C 0.270 177.824 177.584 -0.049 0.000 1.171 11 A CA -0.571 51.425 52.037 -0.068 0.000 0.922 11 A CB 0.931 19.887 19.000 -0.073 0.000 1.400 11 A HN 0.696 nan 8.150 nan 0.000 0.474 12 D N -1.020 119.360 120.400 -0.035 0.000 2.473 12 D HA 0.202 4.847 4.640 0.010 0.000 0.230 12 D C -0.138 176.147 176.300 -0.025 0.000 1.097 12 D CA 0.509 54.492 54.000 -0.028 0.000 0.861 12 D CB 0.790 41.578 40.800 -0.020 0.000 1.114 12 D HN 0.440 nan 8.370 nan 0.000 0.500 13 E N -0.047 120.139 120.200 -0.024 0.000 2.460 13 E HA 0.380 4.735 4.350 0.010 0.000 0.277 13 E C -2.644 173.943 176.600 -0.021 0.000 1.010 13 E CA -2.017 54.371 56.400 -0.020 0.000 0.838 13 E CB 0.745 30.437 29.700 -0.013 0.000 1.448 13 E HN -0.294 nan 8.360 nan 0.000 0.462 14 P HA -0.013 nan 4.420 nan 0.000 0.253 14 P C -0.274 177.025 177.300 -0.002 0.000 1.170 14 P CA 0.071 63.163 63.100 -0.013 0.000 0.806 14 P CB -0.222 31.472 31.700 -0.010 0.000 0.775 15 L N 4.303 125.523 121.223 -0.005 0.000 2.477 15 L HA 0.166 4.511 4.340 0.010 0.000 0.272 15 L C 0.133 177.033 176.870 0.050 0.000 1.157 15 L CA 0.850 55.703 54.840 0.022 0.000 0.889 15 L CB 0.049 42.109 42.059 0.002 0.000 1.158 15 L HN 0.162 nan 8.230 nan 0.000 0.473 16 T N 5.058 119.656 114.554 0.073 0.000 2.817 16 T HA 0.430 4.786 4.350 0.010 0.000 0.293 16 T C -0.332 174.453 174.700 0.143 0.000 0.964 16 T CA -0.282 61.869 62.100 0.084 0.000 1.085 16 T CB 0.633 69.542 68.868 0.068 0.000 0.921 16 T HN 0.462 nan 8.240 nan 0.000 0.502 17 V N 6.063 126.054 119.914 0.128 0.000 2.435 17 V HA 0.390 4.516 4.120 0.010 0.000 0.290 17 V C 0.179 176.372 176.094 0.164 0.000 1.030 17 V CA -0.989 61.417 62.300 0.177 0.000 0.881 17 V CB 1.621 33.500 31.823 0.092 0.000 0.983 17 V HN 0.778 nan 8.190 nan 0.000 0.445 18 N N 3.157 121.982 118.700 0.208 0.000 2.469 18 N HA 0.377 5.122 4.740 0.010 0.000 0.253 18 N C -0.036 175.588 175.510 0.190 0.000 0.970 18 N CA -0.190 52.962 53.050 0.170 0.000 0.940 18 N CB 2.078 40.652 38.487 0.146 0.000 1.128 18 N HN 0.841 nan 8.380 nan 0.000 0.503 19 T N -0.928 113.739 114.554 0.189 0.000 2.936 19 T HA 0.870 5.225 4.350 0.010 0.000 0.282 19 T C 0.478 175.335 174.700 0.262 0.000 1.003 19 T CA -0.882 61.353 62.100 0.225 0.000 1.005 19 T CB 2.200 71.212 68.868 0.239 0.000 1.097 19 T HN 0.401 nan 8.240 nan 0.000 0.532 20 G N -0.122 108.831 108.800 0.255 0.000 2.616 20 G HA2 0.566 4.532 3.960 0.010 0.000 0.294 20 G HA3 0.566 4.532 3.960 0.010 0.000 0.294 20 G C -1.839 173.174 174.900 0.189 0.000 1.489 20 G CA -0.957 44.304 45.100 0.269 0.000 0.836 20 G HN 0.895 nan 8.290 nan 0.000 0.527 21 I N 0.847 121.540 120.570 0.204 0.000 2.534 21 I HA 0.221 4.397 4.170 0.010 0.000 0.286 21 I C -1.554 174.842 176.117 0.466 0.000 1.094 21 I CA -0.667 60.805 61.300 0.287 0.000 1.055 21 I CB 2.517 40.584 38.000 0.112 0.000 1.225 21 I HN 0.558 nan 8.210 nan 0.000 0.435 22 Y N 7.395 127.902 120.300 0.345 0.000 2.804 22 Y HA 0.448 5.004 4.550 0.010 0.000 0.330 22 Y C 0.112 176.087 175.900 0.126 0.000 1.092 22 Y CA -0.619 57.649 58.100 0.281 0.000 1.315 22 Y CB 0.459 39.108 38.460 0.315 0.000 1.188 22 Y HN 0.396 nan 8.280 nan 0.000 0.512 23 L N 6.882 128.081 121.223 -0.039 0.000 2.737 23 L HA -0.148 4.198 4.340 0.010 0.000 0.275 23 L C 0.922 177.634 176.870 -0.263 0.000 1.179 23 L CA 0.724 55.452 54.840 -0.186 0.000 0.970 23 L CB 0.054 41.941 42.059 -0.288 0.000 1.268 23 L HN 0.730 nan 8.230 nan 0.000 0.485 24 I N 0.747 121.208 120.570 -0.181 0.000 2.731 24 I HA 0.080 4.256 4.170 0.010 0.000 0.260 24 I C 0.777 176.847 176.117 -0.078 0.000 1.138 24 I CA 0.776 61.996 61.300 -0.133 0.000 1.461 24 I CB 0.215 38.092 38.000 -0.205 0.000 1.128 24 I HN 0.563 nan 8.210 nan 0.000 0.438 25 E N -0.027 120.146 120.200 -0.045 0.000 2.292 25 E HA 0.404 4.759 4.350 0.010 0.000 0.272 25 E C -1.719 174.974 176.600 0.154 0.000 0.881 25 E CA -0.386 56.067 56.400 0.089 0.000 0.754 25 E CB 2.636 32.412 29.700 0.128 0.000 1.201 25 E HN -0.046 nan 8.360 nan 0.000 0.425 26 C N 3.411 122.832 119.300 0.202 0.000 2.498 26 C HA 0.856 5.321 4.460 0.010 0.000 0.316 26 C C -1.133 174.018 174.990 0.268 0.000 1.209 26 C CA -0.560 58.533 59.018 0.125 0.000 1.518 26 C CB -0.239 27.496 27.740 -0.008 0.000 2.147 26 C HN 0.761 nan 8.230 nan 0.000 0.483 27 Y N -0.745 119.568 120.300 0.021 0.000 2.814 27 Y HA 0.569 5.125 4.550 0.009 0.000 0.348 27 Y C 0.325 176.229 175.900 0.007 0.000 1.245 27 Y CA -0.726 57.356 58.100 -0.030 0.000 1.086 27 Y CB 0.262 38.696 38.460 -0.044 0.000 1.373 27 Y HN 0.454 nan 8.280 nan 0.000 0.451 28 S N 0.440 116.232 115.700 0.153 0.000 3.614 28 S HA -0.225 4.251 4.470 0.010 0.000 0.360 28 S C -0.366 174.266 174.600 0.053 0.000 1.023 28 S CA 0.716 58.975 58.200 0.099 0.000 1.114 28 S CB -1.164 62.124 63.200 0.147 0.000 0.907 28 S HN 0.732 nan 8.310 nan 0.000 0.470 29 L N 1.668 122.922 121.223 0.051 0.000 2.477 29 L HA 0.248 4.594 4.340 0.010 0.000 0.272 29 L C 0.231 177.178 176.870 0.129 0.000 1.157 29 L CA 0.220 55.090 54.840 0.050 0.000 0.889 29 L CB 0.514 42.485 42.059 -0.146 0.000 1.158 29 L HN 0.217 nan 8.230 nan 0.000 0.473 30 D N 2.648 123.125 120.400 0.128 0.000 2.460 30 D HA 0.170 4.815 4.640 0.010 0.000 0.232 30 D C 0.473 176.884 176.300 0.184 0.000 1.079 30 D CA -0.407 53.676 54.000 0.139 0.000 0.864 30 D CB 1.215 42.071 40.800 0.093 0.000 1.048 30 D HN 0.598 nan 8.370 nan 0.000 0.523 31 D N 1.844 122.392 120.400 0.246 0.000 2.123 31 D HA -0.166 4.479 4.640 0.010 0.000 0.196 31 D C 1.726 178.158 176.300 0.220 0.000 0.992 31 D CA 0.930 55.139 54.000 0.348 0.000 0.833 31 D CB 0.363 41.381 40.800 0.363 0.000 0.954 31 D HN 0.254 nan 8.370 nan 0.000 0.455 32 K N 0.248 120.693 120.400 0.075 0.000 2.032 32 K HA -0.041 4.284 4.320 0.010 0.000 0.209 32 K C 1.977 178.615 176.600 0.063 0.000 1.048 32 K CA 1.225 57.517 56.287 0.009 0.000 0.927 32 K CB -0.299 32.192 32.500 -0.014 0.000 0.712 32 K HN 0.134 nan 8.250 nan 0.000 0.441 33 A N 0.749 123.617 122.820 0.081 0.000 2.123 33 A HA -0.043 4.282 4.320 0.010 0.000 0.214 33 A C -0.057 177.587 177.584 0.100 0.000 1.152 33 A CA 0.376 52.457 52.037 0.072 0.000 0.728 33 A CB -0.095 18.936 19.000 0.053 0.000 0.814 33 A HN 0.448 nan 8.150 nan 0.000 0.464 34 E N 0.506 120.795 120.200 0.148 0.000 2.230 34 E HA -0.169 4.186 4.350 0.010 0.000 0.206 34 E C -0.082 176.591 176.600 0.121 0.000 1.309 34 E CA 0.655 57.150 56.400 0.158 0.000 0.697 34 E CB -2.482 27.317 29.700 0.166 0.000 1.146 34 E HN 0.807 nan 8.360 nan 0.000 0.363 35 T N -1.942 112.684 114.554 0.120 0.000 2.864 35 T HA 0.808 5.164 4.350 0.010 0.000 0.299 35 T C -0.531 174.269 174.700 0.166 0.000 1.166 35 T CA -0.877 61.279 62.100 0.093 0.000 1.007 35 T CB 2.127 70.997 68.868 0.003 0.000 1.219 35 T HN 0.362 nan 8.240 nan 0.000 0.506 36 F N -1.412 118.465 119.950 -0.123 0.000 2.715 36 F HA 0.881 5.414 4.527 0.009 0.000 0.318 36 F C -1.638 174.009 175.800 -0.255 0.000 1.141 36 F CA -1.453 56.429 58.000 -0.197 0.000 0.950 36 F CB 1.419 40.268 39.000 -0.251 0.000 1.374 36 F HN 0.682 nan 8.300 nan 0.000 0.477 37 K N 1.618 121.750 120.400 -0.446 0.000 2.376 37 K HA 0.697 5.022 4.320 0.010 0.000 0.257 37 K C -1.780 174.303 176.600 -0.862 0.000 0.939 37 K CA -1.035 54.788 56.287 -0.772 0.000 0.809 37 K CB 2.522 34.469 32.500 -0.922 0.000 1.121 37 K HN 0.660 nan 8.250 nan 0.000 0.425 38 V N 2.576 122.173 119.914 -0.529 0.000 2.735 38 V HA 0.500 4.625 4.120 0.010 0.000 0.310 38 V C -1.654 174.341 176.094 -0.165 0.000 1.061 38 V CA -0.643 61.506 62.300 -0.252 0.000 0.913 38 V CB 2.028 33.826 31.823 -0.041 0.000 1.005 38 V HN 0.833 nan 8.190 nan 0.000 0.428 39 N N 4.504 123.146 118.700 -0.097 0.000 2.442 39 N HA 0.851 5.597 4.740 0.010 0.000 0.274 39 N C -0.816 174.465 175.510 -0.382 0.000 1.002 39 N CA 0.372 53.283 53.050 -0.232 0.000 0.910 39 N CB 1.886 40.355 38.487 -0.030 0.000 1.244 39 N HN 1.106 nan 8.380 nan 0.000 0.492 40 A N 1.941 124.315 122.820 -0.743 0.000 2.583 40 A HA 0.673 4.999 4.320 0.010 0.000 0.289 40 A C -1.522 175.840 177.584 -0.369 0.000 1.151 40 A CA -0.582 51.154 52.037 -0.502 0.000 0.695 40 A CB 0.558 19.400 19.000 -0.265 0.000 1.290 40 A HN 0.417 nan 8.150 nan 0.000 0.419 41 F N -0.093 119.884 119.950 0.045 0.000 2.389 41 F HA 0.568 5.100 4.527 0.010 0.000 0.337 41 F C 0.115 176.117 175.800 0.335 0.000 1.112 41 F CA -0.738 57.355 58.000 0.155 0.000 1.192 41 F CB 1.528 40.629 39.000 0.169 0.000 1.185 41 F HN 0.326 nan 8.300 nan 0.000 0.552 42 L N 2.918 124.485 121.223 0.573 0.000 2.342 42 L HA 0.473 4.819 4.340 0.010 0.000 0.276 42 L C -0.728 176.309 176.870 0.278 0.000 0.997 42 L CA -0.222 54.892 54.840 0.457 0.000 0.838 42 L CB 1.028 43.370 42.059 0.471 0.000 1.224 42 L HN 0.446 nan 8.230 nan 0.000 0.416 43 S N 6.302 122.149 115.700 0.245 0.000 2.429 43 S HA 0.769 5.244 4.470 0.010 0.000 0.302 43 S C -0.386 174.373 174.600 0.264 0.000 1.115 43 S CA -0.576 57.734 58.200 0.184 0.000 1.095 43 S CB 0.871 64.151 63.200 0.133 0.000 0.987 43 S HN 0.529 nan 8.310 nan 0.000 0.474 44 L N 2.378 123.819 121.223 0.364 0.000 2.323 44 L HA 0.863 5.209 4.340 0.010 0.000 0.265 44 L C -0.092 177.010 176.870 0.387 0.000 1.012 44 L CA -0.638 54.445 54.840 0.404 0.000 0.820 44 L CB 2.188 44.530 42.059 0.473 0.000 1.334 44 L HN 0.813 nan 8.230 nan 0.000 0.427 45 S N 0.277 116.228 115.700 0.419 0.000 2.558 45 S HA 0.740 5.215 4.470 0.010 0.000 0.277 45 S C -1.986 172.887 174.600 0.454 0.000 1.143 45 S CA -0.808 57.565 58.200 0.289 0.000 0.865 45 S CB 1.532 64.782 63.200 0.084 0.000 1.102 45 S HN 0.780 nan 8.310 nan 0.000 0.454 46 W N 1.189 122.533 121.300 0.074 0.000 3.298 46 W HA 0.635 5.301 4.660 0.009 0.000 0.302 46 W C -1.642 174.907 176.519 0.051 0.000 1.255 46 W CA -0.932 56.458 57.345 0.075 0.000 1.196 46 W CB 0.623 30.161 29.460 0.130 0.000 1.364 46 W HN 0.899 nan 8.180 nan 0.000 0.566 47 K N 2.057 122.539 120.400 0.136 0.000 2.285 47 K HA 0.250 4.575 4.320 0.010 0.000 0.286 47 K C -0.798 175.873 176.600 0.118 0.000 1.072 47 K CA -0.232 56.062 56.287 0.013 0.000 0.913 47 K CB 1.442 33.947 32.500 0.009 0.000 1.067 47 K HN 0.450 nan 8.250 nan 0.000 0.479 48 D N 4.822 125.229 120.400 0.011 0.000 2.590 48 D HA 0.091 4.737 4.640 0.010 0.000 0.280 48 D C 0.978 177.265 176.300 -0.021 0.000 1.197 48 D CA -0.663 53.388 54.000 0.086 0.000 0.967 48 D CB 0.469 41.381 40.800 0.186 0.000 0.987 48 D HN 0.689 nan 8.370 nan 0.000 0.508 49 R N 1.014 121.500 120.500 -0.024 0.000 2.276 49 R HA -0.173 4.173 4.340 0.010 0.000 0.243 49 R C 1.711 177.990 176.300 -0.035 0.000 1.161 49 R CA 0.654 56.731 56.100 -0.039 0.000 1.007 49 R CB -0.318 29.968 30.300 -0.024 0.000 0.867 49 R HN 0.147 nan 8.270 nan 0.000 0.472 50 R N 1.780 122.264 120.500 -0.028 0.000 2.285 50 R HA -0.007 4.339 4.340 0.010 0.000 0.213 50 R C 1.004 177.295 176.300 -0.016 0.000 1.068 50 R CA 0.868 56.957 56.100 -0.020 0.000 1.004 50 R CB 0.036 30.322 30.300 -0.023 0.000 0.873 50 R HN 0.486 nan 8.270 nan 0.000 0.467 51 L N -3.211 117.986 121.223 -0.042 0.000 3.291 51 L HA 0.607 4.952 4.340 0.010 0.000 0.307 51 L C -0.123 176.685 176.870 -0.105 0.000 1.303 51 L CA -0.854 53.965 54.840 -0.036 0.000 0.949 51 L CB 0.741 42.757 42.059 -0.072 0.000 1.375 51 L HN -0.165 nan 8.230 nan 0.000 0.596 52 A N 1.421 124.188 122.820 -0.089 0.000 2.386 52 A HA 0.572 4.897 4.320 0.010 0.000 0.246 52 A C -0.041 177.598 177.584 0.092 0.000 1.089 52 A CA 0.198 52.166 52.037 -0.114 0.000 0.790 52 A CB 0.157 19.133 19.000 -0.039 0.000 1.042 52 A HN 0.676 nan 8.150 nan 0.000 0.497 53 F N -0.322 119.645 119.950 0.028 0.000 2.866 53 F HA 0.332 4.865 4.527 0.010 0.000 0.411 53 F C -0.526 175.285 175.800 0.018 0.000 1.271 53 F CA -1.803 56.215 58.000 0.031 0.000 1.136 53 F CB -1.672 37.359 39.000 0.052 0.000 2.430 53 F HN 0.739 nan 8.300 nan 0.000 0.544 54 D N 1.167 121.720 120.400 0.256 0.000 3.060 54 D HA -0.216 4.430 4.640 0.010 0.000 0.209 54 D C -1.756 174.518 176.300 -0.044 0.000 1.232 54 D CA 0.684 54.732 54.000 0.081 0.000 0.841 54 D CB -0.616 40.209 40.800 0.041 0.000 0.863 54 D HN 0.360 nan 8.370 nan 0.000 0.389 55 P HA -0.291 nan 4.420 nan 0.000 0.214 55 P C 1.617 178.846 177.300 -0.118 0.000 1.169 55 P CA 1.224 64.256 63.100 -0.113 0.000 0.908 55 P CB 0.107 31.805 31.700 -0.003 0.000 0.791 56 V N 1.331 121.210 119.914 -0.058 0.000 2.261 56 V HA -0.207 3.919 4.120 0.010 0.000 0.246 56 V C 2.798 178.856 176.094 -0.059 0.000 1.047 56 V CA 1.914 64.184 62.300 -0.050 0.000 1.015 56 V CB -1.309 30.500 31.823 -0.025 0.000 0.642 56 V HN 0.016 nan 8.190 nan 0.000 0.446 57 R N 1.349 121.820 120.500 -0.048 0.000 2.185 57 R HA -0.095 4.251 4.340 0.010 0.000 0.247 57 R C 1.027 177.290 176.300 -0.062 0.000 1.159 57 R CA 1.498 57.573 56.100 -0.041 0.000 0.988 57 R CB -0.672 29.615 30.300 -0.021 0.000 0.871 57 R HN 0.736 nan 8.270 nan 0.000 0.458 58 S N -3.005 112.631 115.700 -0.106 0.000 2.636 58 S HA 0.516 4.992 4.470 0.010 0.000 0.268 58 S C 0.488 174.974 174.600 -0.191 0.000 1.159 58 S CA -0.278 57.847 58.200 -0.125 0.000 0.815 58 S CB 1.577 64.710 63.200 -0.111 0.000 1.130 58 S HN 0.334 nan 8.310 nan 0.000 0.471 59 G N 0.622 109.320 108.800 -0.170 0.000 2.616 59 G HA2 -0.089 3.877 3.960 0.010 0.000 0.361 59 G HA3 -0.089 3.877 3.960 0.010 0.000 0.361 59 G C 0.501 175.285 174.900 -0.193 0.000 1.361 59 G CA 2.103 47.089 45.100 -0.190 0.000 0.969 59 G HN 2.215 nan 8.290 nan 0.000 0.528 60 V N -3.378 116.402 119.914 -0.224 0.000 3.105 60 V HA 0.778 4.903 4.120 0.010 0.000 0.311 60 V C 1.750 177.750 176.094 -0.156 0.000 1.282 60 V CA 0.574 62.781 62.300 -0.155 0.000 1.065 60 V CB 1.233 33.002 31.823 -0.091 0.000 1.136 60 V HN 1.108 nan 8.190 nan 0.000 0.469 61 R N -0.288 120.178 120.500 -0.055 0.000 2.136 61 R HA -0.081 4.264 4.340 0.010 0.000 0.242 61 R C 0.095 176.476 176.300 0.134 0.000 1.131 61 R CA 2.521 58.633 56.100 0.020 0.000 0.937 61 R CB -0.229 30.084 30.300 0.022 0.000 0.863 61 R HN 0.690 nan 8.270 nan 0.000 0.435 62 V N 0.527 120.518 119.914 0.128 0.000 2.789 62 V HA 0.258 4.384 4.120 0.010 0.000 0.311 62 V C -1.102 175.105 176.094 0.188 0.000 1.073 62 V CA -1.015 61.430 62.300 0.241 0.000 0.921 62 V CB 1.801 33.692 31.823 0.114 0.000 1.009 62 V HN 0.170 nan 8.190 nan 0.000 0.426 63 K N 1.848 122.446 120.400 0.330 0.000 2.244 63 K HA 0.596 4.922 4.320 0.010 0.000 0.260 63 K C -0.433 176.158 176.600 -0.015 0.000 0.951 63 K CA -0.002 56.375 56.287 0.150 0.000 0.826 63 K CB 1.716 34.423 32.500 0.346 0.000 1.108 63 K HN 0.702 nan 8.250 nan 0.000 0.433 64 T N 4.237 118.715 114.554 -0.128 0.000 2.817 64 T HA 0.370 4.726 4.350 0.010 0.000 0.293 64 T C -0.997 173.560 174.700 -0.238 0.000 0.964 64 T CA 0.090 62.131 62.100 -0.098 0.000 1.085 64 T CB 0.039 68.876 68.868 -0.053 0.000 0.921 64 T HN 0.406 nan 8.240 nan 0.000 0.502 65 Y N 0.991 121.326 120.300 0.059 0.000 2.598 65 Y HA 0.530 5.086 4.550 0.009 0.000 0.340 65 Y C 0.442 176.383 175.900 0.068 0.000 1.038 65 Y CA -1.227 56.913 58.100 0.067 0.000 1.100 65 Y CB 1.472 39.978 38.460 0.077 0.000 1.281 65 Y HN 0.464 nan 8.280 nan 0.000 0.488 66 E N 1.865 122.220 120.200 0.258 0.000 2.283 66 E HA 0.290 4.645 4.350 0.010 0.000 0.271 66 E C -1.933 174.774 176.600 0.179 0.000 1.031 66 E CA -2.180 54.325 56.400 0.175 0.000 0.868 66 E CB 1.015 30.792 29.700 0.127 0.000 1.094 66 E HN 0.214 nan 8.360 nan 0.000 0.401 67 P HA -0.214 nan 4.420 nan 0.000 0.217 67 P C 0.451 177.794 177.300 0.072 0.000 1.148 67 P CA 1.255 64.429 63.100 0.123 0.000 0.828 67 P CB 0.204 31.975 31.700 0.117 0.000 0.783 68 E N -0.105 120.139 120.200 0.073 0.000 2.106 68 E HA -0.140 4.215 4.350 0.010 0.000 0.192 68 E C 1.980 178.616 176.600 0.059 0.000 0.984 68 E CA 1.410 57.843 56.400 0.055 0.000 0.806 68 E CB -1.319 28.415 29.700 0.056 0.000 0.750 68 E HN 0.181 nan 8.360 nan 0.000 0.458 69 A N 2.468 125.338 122.820 0.083 0.000 1.834 69 A HA -0.083 4.243 4.320 0.010 0.000 0.216 69 A C 1.444 179.023 177.584 -0.009 0.000 1.203 69 A CA 0.905 52.980 52.037 0.063 0.000 0.621 69 A CB -0.553 18.538 19.000 0.152 0.000 0.841 69 A HN 0.145 nan 8.150 nan 0.000 0.446 70 I N -2.216 118.320 120.570 -0.056 0.000 2.882 70 I HA 0.068 4.244 4.170 0.010 0.000 0.286 70 I C 0.195 176.388 176.117 0.127 0.000 1.139 70 I CA -1.281 60.007 61.300 -0.019 0.000 1.379 70 I CB -0.324 37.669 38.000 -0.011 0.000 1.410 70 I HN 0.603 nan 8.210 nan 0.000 0.594 71 W N 6.413 127.732 121.300 0.032 0.000 2.311 71 W HA 0.465 5.131 4.660 0.010 0.000 0.310 71 W C -0.722 175.806 176.519 0.015 0.000 1.274 71 W CA -0.327 57.023 57.345 0.008 0.000 1.215 71 W CB 0.476 29.928 29.460 -0.013 0.000 1.227 71 W HN 0.205 nan 8.180 nan 0.000 0.523 72 I N 7.774 127.767 120.570 -0.962 0.000 2.569 72 I HA 0.418 4.593 4.170 0.010 0.000 0.296 72 I C -2.279 172.767 176.117 -1.785 0.000 1.028 72 I CA -2.687 57.877 61.300 -1.226 0.000 1.082 72 I CB 1.268 38.887 38.000 -0.636 0.000 1.264 72 I HN 0.299 nan 8.210 nan 0.000 0.429 73 P HA 0.341 nan 4.420 nan 0.000 0.285 73 P C -0.832 176.086 177.300 -0.638 0.000 1.259 73 P CA -0.441 61.962 63.100 -1.162 0.000 0.794 73 P CB 0.671 31.855 31.700 -0.860 0.000 0.940 74 E N 2.337 122.293 120.200 -0.408 0.000 2.104 74 E HA 0.174 4.530 4.350 0.010 0.000 0.278 74 E C -0.240 176.265 176.600 -0.159 0.000 1.127 74 E CA -0.178 56.072 56.400 -0.250 0.000 0.897 74 E CB 0.134 29.733 29.700 -0.169 0.000 1.043 74 E HN 0.279 nan 8.360 nan 0.000 0.410 75 I N 4.804 125.295 120.570 -0.131 0.000 2.310 75 I HA 0.181 4.356 4.170 0.010 0.000 0.287 75 I C 0.250 176.396 176.117 0.048 0.000 1.073 75 I CA -0.302 60.980 61.300 -0.030 0.000 1.216 75 I CB 0.221 38.221 38.000 0.000 0.000 1.415 75 I HN 0.314 nan 8.210 nan 0.000 0.480 76 R N 4.499 125.033 120.500 0.057 0.000 2.404 76 R HA 0.517 4.863 4.340 0.010 0.000 0.291 76 R C -0.747 175.688 176.300 0.226 0.000 1.025 76 R CA -0.634 55.524 56.100 0.096 0.000 0.991 76 R CB 1.175 31.496 30.300 0.035 0.000 1.053 76 R HN 0.101 nan 8.270 nan 0.000 0.479 77 F N 0.830 120.737 119.950 -0.072 0.000 2.375 77 F HA 0.110 4.642 4.527 0.009 0.000 0.333 77 F C 1.396 177.204 175.800 0.013 0.000 1.104 77 F CA -0.897 57.079 58.000 -0.040 0.000 1.149 77 F CB 1.234 40.170 39.000 -0.107 0.000 1.190 77 F HN 0.229 nan 8.300 nan 0.000 0.533 78 V N 1.458 121.502 119.914 0.218 0.000 2.500 78 V HA -0.150 3.976 4.120 0.010 0.000 0.243 78 V C 0.505 176.702 176.094 0.171 0.000 1.039 78 V CA 1.151 63.556 62.300 0.175 0.000 1.053 78 V CB -0.630 31.308 31.823 0.191 0.000 0.695 78 V HN 0.767 nan 8.190 nan 0.000 0.463 79 N N 0.811 119.635 118.700 0.207 0.000 3.105 79 N HA 0.421 5.167 4.740 0.010 0.000 0.256 79 N C -1.126 174.428 175.510 0.073 0.000 1.174 79 N CA -0.116 53.012 53.050 0.130 0.000 1.030 79 N CB 1.018 39.580 38.487 0.125 0.000 1.305 79 N HN 0.122 nan 8.380 nan 0.000 0.509 80 V N 1.031 120.979 119.914 0.056 0.000 2.686 80 V HA 0.180 4.306 4.120 0.010 0.000 0.306 80 V C 0.961 177.050 176.094 -0.008 0.000 1.065 80 V CA -0.814 61.493 62.300 0.012 0.000 0.894 80 V CB 1.875 33.706 31.823 0.013 0.000 1.004 80 V HN 0.459 nan 8.190 nan 0.000 0.424 81 E N 3.033 123.216 120.200 -0.029 0.000 2.045 81 E HA -0.211 4.145 4.350 0.010 0.000 0.212 81 E C 0.166 176.752 176.600 -0.024 0.000 1.039 81 E CA 1.973 58.358 56.400 -0.025 0.000 0.860 81 E CB 0.093 29.772 29.700 -0.034 0.000 0.776 81 E HN 0.855 nan 8.360 nan 0.000 0.467 82 N N -1.052 117.627 118.700 -0.035 0.000 2.653 82 N HA 0.460 5.206 4.740 0.010 0.000 0.294 82 N C -1.130 174.351 175.510 -0.049 0.000 1.305 82 N CA -0.273 52.756 53.050 -0.034 0.000 0.827 82 N CB 0.874 39.343 38.487 -0.029 0.000 1.415 82 N HN 0.146 nan 8.380 nan 0.000 0.546 83 A N 0.680 123.472 122.820 -0.046 0.000 2.583 83 A HA -0.043 4.283 4.320 0.010 0.000 0.249 83 A C 0.134 177.663 177.584 -0.092 0.000 1.035 83 A CA 0.164 52.162 52.037 -0.064 0.000 0.777 83 A CB -0.588 18.384 19.000 -0.047 0.000 0.942 83 A HN 0.603 nan 8.150 nan 0.000 0.516 84 R N 2.950 123.351 120.500 -0.165 0.000 2.523 84 R HA 0.007 4.353 4.340 0.010 0.000 0.281 84 R C -0.494 175.737 176.300 -0.114 0.000 0.969 84 R CA -0.025 55.935 56.100 -0.233 0.000 1.093 84 R CB 0.370 30.335 30.300 -0.558 0.000 0.917 84 R HN 0.625 nan 8.270 nan 0.000 0.408 85 D N 2.742 123.123 120.400 -0.031 0.000 2.639 85 D HA 0.178 4.824 4.640 0.010 0.000 0.233 85 D C -0.758 175.581 176.300 0.065 0.000 1.161 85 D CA -0.252 53.755 54.000 0.013 0.000 1.003 85 D CB 0.296 41.104 40.800 0.014 0.000 1.034 85 D HN 0.619 nan 8.370 nan 0.000 0.514 86 A N 2.608 125.470 122.820 0.071 0.000 2.289 86 A HA 0.438 4.764 4.320 0.010 0.000 0.298 86 A C -0.242 177.398 177.584 0.092 0.000 1.208 86 A CA -0.616 51.499 52.037 0.131 0.000 0.845 86 A CB 0.752 19.848 19.000 0.159 0.000 1.125 86 A HN 0.291 nan 8.150 nan 0.000 0.517 87 D N 1.100 121.554 120.400 0.090 0.000 2.198 87 D HA 0.496 5.142 4.640 0.010 0.000 0.247 87 D C -0.213 176.131 176.300 0.072 0.000 1.010 87 D CA -0.149 53.892 54.000 0.068 0.000 0.880 87 D CB 1.824 42.655 40.800 0.050 0.000 1.209 87 D HN 0.209 nan 8.370 nan 0.000 0.451 88 V N 1.759 121.705 119.914 0.054 0.000 2.644 88 V HA 0.166 4.291 4.120 0.010 0.000 0.295 88 V C 1.119 177.199 176.094 -0.024 0.000 1.053 88 V CA -0.405 61.899 62.300 0.007 0.000 0.987 88 V CB 1.836 33.684 31.823 0.042 0.000 1.006 88 V HN 0.402 nan 8.190 nan 0.000 0.472 89 V N 1.809 121.662 119.914 -0.101 0.000 2.599 89 V HA 0.240 4.366 4.120 0.010 0.000 0.237 89 V C 0.118 176.153 176.094 -0.099 0.000 1.081 89 V CA 1.088 63.333 62.300 -0.092 0.000 1.107 89 V CB 0.462 32.190 31.823 -0.159 0.000 0.808 89 V HN 1.019 nan 8.190 nan 0.000 0.486 90 D N -1.881 118.432 120.400 -0.146 0.000 2.706 90 D HA 0.426 5.072 4.640 0.010 0.000 0.225 90 D C -1.539 174.723 176.300 -0.064 0.000 1.241 90 D CA -0.296 53.654 54.000 -0.084 0.000 0.784 90 D CB 1.563 42.311 40.800 -0.087 0.000 1.521 90 D HN 0.100 nan 8.370 nan 0.000 0.461 91 I N 1.684 122.269 120.570 0.026 0.000 2.466 91 I HA 0.449 4.624 4.170 0.010 0.000 0.289 91 I C -0.651 175.515 176.117 0.083 0.000 1.026 91 I CA -0.635 60.722 61.300 0.094 0.000 1.078 91 I CB 2.066 40.188 38.000 0.203 0.000 1.249 91 I HN 0.150 nan 8.210 nan 0.000 0.429 92 S N 4.807 120.536 115.700 0.048 0.000 2.707 92 S HA 0.441 4.917 4.470 0.010 0.000 0.303 92 S C -0.474 174.128 174.600 0.004 0.000 1.132 92 S CA -0.512 57.711 58.200 0.037 0.000 1.046 92 S CB 2.008 65.211 63.200 0.005 0.000 1.004 92 S HN 0.262 nan 8.310 nan 0.000 0.483 93 V N 3.168 123.110 119.914 0.047 0.000 2.432 93 V HA 0.404 4.530 4.120 0.010 0.000 0.275 93 V C 0.795 176.777 176.094 -0.186 0.000 1.043 93 V CA -0.332 61.912 62.300 -0.093 0.000 0.925 93 V CB 1.597 33.392 31.823 -0.046 0.000 0.985 93 V HN 0.852 nan 8.190 nan 0.000 0.466 94 S N 5.777 121.342 115.700 -0.225 0.000 2.608 94 S HA 0.260 4.736 4.470 0.010 0.000 0.261 94 S C -1.452 172.890 174.600 -0.431 0.000 1.314 94 S CA -0.931 57.162 58.200 -0.178 0.000 0.992 94 S CB 1.134 64.264 63.200 -0.118 0.000 0.935 94 S HN 0.627 nan 8.310 nan 0.000 0.564 95 P HA -0.008 nan 4.420 nan 0.000 0.220 95 P C 0.292 177.500 177.300 -0.155 0.000 1.152 95 P CA 0.725 63.745 63.100 -0.133 0.000 0.812 95 P CB -0.152 31.761 31.700 0.355 0.000 0.792 96 D N -0.790 119.549 120.400 -0.102 0.000 2.348 96 D HA 0.059 4.705 4.640 0.010 0.000 0.248 96 D C 1.266 177.490 176.300 -0.126 0.000 1.142 96 D CA 0.459 54.413 54.000 -0.078 0.000 0.904 96 D CB -1.498 39.274 40.800 -0.046 0.000 0.901 96 D HN 0.187 nan 8.370 nan 0.000 0.523 97 G N -0.724 107.941 108.800 -0.225 0.000 2.179 97 G HA2 -0.284 3.682 3.960 0.010 0.000 0.257 97 G HA3 -0.284 3.682 3.960 0.010 0.000 0.257 97 G C 0.280 175.033 174.900 -0.244 0.000 1.010 97 G CA 0.410 45.367 45.100 -0.237 0.000 0.736 97 G HN 0.509 nan 8.290 nan 0.000 0.513 98 T N 0.615 115.021 114.554 -0.247 0.000 2.749 98 T HA 0.488 4.843 4.350 0.010 0.000 0.295 98 T C 0.605 175.091 174.700 -0.357 0.000 0.936 98 T CA -0.165 61.779 62.100 -0.261 0.000 1.060 98 T CB 1.218 69.992 68.868 -0.158 0.000 0.904 98 T HN 0.410 nan 8.240 nan 0.000 0.500 99 V N 5.973 125.526 119.914 -0.602 0.000 2.481 99 V HA 0.399 4.525 4.120 0.010 0.000 0.286 99 V C 0.073 175.866 176.094 -0.502 0.000 1.042 99 V CA -0.787 61.091 62.300 -0.703 0.000 0.928 99 V CB 1.625 32.617 31.823 -1.386 0.000 0.986 99 V HN 0.689 nan 8.190 nan 0.000 0.462 100 Q N 3.654 123.308 119.800 -0.244 0.000 2.381 100 Q HA 0.380 4.726 4.340 0.010 0.000 0.263 100 Q C -1.411 174.609 176.000 0.034 0.000 1.030 100 Q CA -0.397 55.356 55.803 -0.083 0.000 0.772 100 Q CB 2.266 30.968 28.738 -0.060 0.000 1.232 100 Q HN 0.786 nan 8.270 nan 0.000 0.476 101 Y N 3.017 123.308 120.300 -0.015 0.000 2.409 101 Y HA 0.609 5.164 4.550 0.009 0.000 0.339 101 Y C -1.580 174.344 175.900 0.040 0.000 1.033 101 Y CA -1.127 57.011 58.100 0.063 0.000 1.094 101 Y CB 1.142 39.733 38.460 0.218 0.000 1.210 101 Y HN 0.541 nan 8.280 nan 0.000 0.456 102 L N 6.305 127.130 121.223 -0.663 0.000 2.505 102 L HA 0.437 4.783 4.340 0.010 0.000 0.266 102 L C -1.277 175.192 176.870 -0.668 0.000 0.954 102 L CA -0.268 54.228 54.840 -0.575 0.000 0.852 102 L CB 1.820 43.619 42.059 -0.434 0.000 1.282 102 L HN 0.837 nan 8.230 nan 0.000 0.403 103 E N 3.580 123.543 120.200 -0.395 0.000 2.370 103 E HA 0.647 5.003 4.350 0.010 0.000 0.259 103 E C -0.945 175.791 176.600 0.225 0.000 0.947 103 E CA -1.166 55.178 56.400 -0.093 0.000 0.809 103 E CB 1.845 31.566 29.700 0.034 0.000 1.300 103 E HN 0.387 nan 8.360 nan 0.000 0.419 104 R N 1.494 122.154 120.500 0.266 0.000 2.721 104 R HA 0.201 4.547 4.340 0.010 0.000 0.272 104 R C -1.469 174.894 176.300 0.105 0.000 1.721 104 R CA -0.453 55.809 56.100 0.270 0.000 1.325 104 R CB 0.250 30.717 30.300 0.278 0.000 1.271 104 R HN 0.579 nan 8.270 nan 0.000 0.556 105 F N 0.820 120.808 119.950 0.063 0.000 2.362 105 F HA 0.698 5.231 4.527 0.009 0.000 0.311 105 F C -0.118 175.662 175.800 -0.033 0.000 1.161 105 F CA -0.879 57.107 58.000 -0.023 0.000 1.085 105 F CB 1.014 39.942 39.000 -0.120 0.000 1.311 105 F HN 0.201 nan 8.300 nan 0.000 0.524 106 S N 0.466 116.209 115.700 0.071 0.000 2.750 106 S HA 0.826 5.302 4.470 0.010 0.000 0.276 106 S C -1.019 173.640 174.600 0.099 0.000 1.165 106 S CA -0.366 57.837 58.200 0.006 0.000 1.047 106 S CB 0.663 63.868 63.200 0.008 0.000 1.056 106 S HN 1.272 nan 8.310 nan 0.000 0.481 107 A N 3.038 125.927 122.820 0.115 0.000 2.384 107 A HA 0.921 5.246 4.320 0.010 0.000 0.312 107 A C -0.047 177.457 177.584 -0.133 0.000 1.113 107 A CA -1.295 50.721 52.037 -0.034 0.000 0.779 107 A CB 1.229 20.150 19.000 -0.131 0.000 1.307 107 A HN 1.041 nan 8.150 nan 0.000 0.436 108 R N 0.528 120.933 120.500 -0.157 0.000 2.312 108 R HA 0.651 4.997 4.340 0.010 0.000 0.311 108 R C -1.551 174.582 176.300 -0.277 0.000 1.004 108 R CA -0.410 55.535 56.100 -0.257 0.000 0.902 108 R CB 1.031 31.228 30.300 -0.172 0.000 1.073 108 R HN 0.283 nan 8.270 nan 0.000 0.457 109 V N 4.877 124.489 119.914 -0.503 0.000 2.513 109 V HA 0.289 4.414 4.120 0.010 0.000 0.299 109 V C -0.005 175.935 176.094 -0.257 0.000 1.035 109 V CA -0.957 61.073 62.300 -0.449 0.000 0.889 109 V CB 1.610 32.899 31.823 -0.890 0.000 0.988 109 V HN 0.728 nan 8.190 nan 0.000 0.440 110 L N 4.110 125.286 121.223 -0.079 0.000 2.353 110 L HA 0.476 4.822 4.340 0.010 0.000 0.269 110 L C 0.297 177.208 176.870 0.069 0.000 1.085 110 L CA 0.338 55.184 54.840 0.010 0.000 0.938 110 L CB 0.834 42.906 42.059 0.020 0.000 1.312 110 L HN 0.777 nan 8.230 nan 0.000 0.429 111 S N 5.526 121.308 115.700 0.136 0.000 2.472 111 S HA 0.679 5.155 4.470 0.010 0.000 0.303 111 S C -2.533 172.131 174.600 0.108 0.000 1.099 111 S CA -1.529 56.760 58.200 0.148 0.000 1.077 111 S CB 1.542 64.867 63.200 0.209 0.000 1.031 111 S HN 0.312 nan 8.310 nan 0.000 0.487 112 P HA 0.419 nan 4.420 nan 0.000 0.276 112 P C -1.217 176.073 177.300 -0.016 0.000 1.244 112 P CA -0.510 62.624 63.100 0.057 0.000 0.801 112 P CB 0.651 32.385 31.700 0.057 0.000 1.006 113 L N 0.430 121.605 121.223 -0.080 0.000 2.350 113 L HA 0.521 4.867 4.340 0.010 0.000 0.260 113 L C -0.167 176.474 176.870 -0.381 0.000 1.015 113 L CA -0.661 54.003 54.840 -0.294 0.000 0.821 113 L CB 1.843 43.613 42.059 -0.482 0.000 1.370 113 L HN 0.209 nan 8.230 nan 0.000 0.416 114 D N -0.004 120.159 120.400 -0.394 0.000 2.462 114 D HA 0.359 5.004 4.640 0.010 0.000 0.249 114 D C -0.225 176.002 176.300 -0.121 0.000 1.117 114 D CA -0.259 53.605 54.000 -0.226 0.000 0.900 114 D CB 0.496 41.189 40.800 -0.179 0.000 1.039 114 D HN 0.290 nan 8.370 nan 0.000 0.516 115 F N 1.598 121.779 119.950 0.384 0.000 2.725 115 F HA 0.244 4.777 4.527 0.010 0.000 0.303 115 F C 2.243 178.330 175.800 0.477 0.000 1.167 115 F CA -0.270 57.954 58.000 0.373 0.000 1.403 115 F CB 0.004 39.123 39.000 0.198 0.000 1.077 115 F HN 0.254 nan 8.300 nan 0.000 0.537 116 R N 0.708 121.550 120.500 0.570 0.000 2.117 116 R HA -0.078 4.268 4.340 0.010 0.000 0.243 116 R C 1.120 177.702 176.300 0.469 0.000 1.143 116 R CA 1.287 57.661 56.100 0.456 0.000 0.968 116 R CB -0.031 30.318 30.300 0.081 0.000 0.863 116 R HN 0.214 nan 8.270 nan 0.000 0.444 117 R N -0.194 120.483 120.500 0.296 0.000 2.935 117 R HA 0.019 4.364 4.340 0.010 0.000 0.354 117 R C 0.220 176.766 176.300 0.410 0.000 1.206 117 R CA -0.331 55.900 56.100 0.218 0.000 1.082 117 R CB 0.256 30.367 30.300 -0.316 0.000 1.431 117 R HN 0.185 nan 8.270 nan 0.000 0.582 118 Y N 3.257 123.801 120.300 0.406 0.000 1.876 118 Y HA -0.308 4.248 4.550 0.009 0.000 0.218 118 Y C -1.105 174.886 175.900 0.153 0.000 1.157 118 Y CA 2.328 60.645 58.100 0.362 0.000 1.004 118 Y CB -1.536 37.137 38.460 0.355 0.000 0.825 118 Y HN 0.123 nan 8.280 nan 0.000 0.532 119 P HA -0.064 nan 4.420 nan 0.000 0.222 119 P C 0.517 177.248 177.300 -0.948 0.000 1.153 119 P CA 1.567 63.973 63.100 -1.157 0.000 0.798 119 P CB -0.314 30.663 31.700 -1.206 0.000 0.796 120 F N 1.109 121.016 119.950 -0.071 0.000 2.987 120 F HA 0.204 4.736 4.527 0.009 0.000 0.302 120 F C 0.548 176.333 175.800 -0.026 0.000 1.221 120 F CA -0.988 56.962 58.000 -0.083 0.000 1.307 120 F CB -0.412 38.603 39.000 0.025 0.000 1.108 120 F HN -0.099 nan 8.300 nan 0.000 0.521 121 D N -0.773 119.670 120.400 0.071 0.000 2.192 121 D HA 0.326 4.972 4.640 0.010 0.000 0.246 121 D C -0.432 175.946 176.300 0.130 0.000 1.042 121 D CA -0.487 53.570 54.000 0.094 0.000 0.847 121 D CB 1.973 42.870 40.800 0.161 0.000 1.186 121 D HN -0.111 nan 8.370 nan 0.000 0.461 122 S N 1.038 116.804 115.700 0.110 0.000 2.608 122 S HA 0.438 4.914 4.470 0.010 0.000 0.291 122 S C -0.425 174.239 174.600 0.108 0.000 1.146 122 S CA -0.700 57.589 58.200 0.149 0.000 1.043 122 S CB 1.376 64.627 63.200 0.085 0.000 1.037 122 S HN 0.379 nan 8.310 nan 0.000 0.520 123 Q N 0.837 120.694 119.800 0.095 0.000 2.458 123 Q HA 0.546 4.892 4.340 0.010 0.000 0.282 123 Q C -0.698 175.225 176.000 -0.127 0.000 1.106 123 Q CA -0.579 55.193 55.803 -0.052 0.000 0.814 123 Q CB 1.979 30.616 28.738 -0.168 0.000 1.425 123 Q HN 0.658 nan 8.270 nan 0.000 0.437 124 T N 0.694 115.149 114.554 -0.166 0.000 2.906 124 T HA 0.633 4.989 4.350 0.010 0.000 0.302 124 T C -0.823 173.675 174.700 -0.337 0.000 1.002 124 T CA -0.417 61.547 62.100 -0.227 0.000 0.988 124 T CB 0.031 68.808 68.868 -0.151 0.000 0.972 124 T HN 0.366 nan 8.240 nan 0.000 0.447 125 L N 4.716 125.675 121.223 -0.439 0.000 2.387 125 L HA 0.667 5.013 4.340 0.010 0.000 0.266 125 L C 0.357 176.918 176.870 -0.515 0.000 1.059 125 L CA -1.193 53.400 54.840 -0.412 0.000 0.801 125 L CB 1.095 42.785 42.059 -0.615 0.000 1.223 125 L HN 0.612 nan 8.230 nan 0.000 0.456 126 H N 1.825 120.860 119.070 -0.059 0.000 2.806 126 H HA 0.573 5.135 4.556 0.009 0.000 0.367 126 H C -0.977 174.202 175.328 -0.248 0.000 1.136 126 H CA -0.492 55.438 56.048 -0.196 0.000 1.178 126 H CB 2.707 32.206 29.762 -0.438 0.000 1.718 126 H HN 0.357 nan 8.280 nan 0.000 0.540 127 I N 1.823 122.319 120.570 -0.123 0.000 2.689 127 I HA 0.127 4.302 4.170 0.010 0.000 0.299 127 I C -0.385 175.596 176.117 -0.226 0.000 1.059 127 I CA -0.591 60.612 61.300 -0.162 0.000 1.055 127 I CB 1.974 39.991 38.000 0.029 0.000 1.243 127 I HN 0.481 nan 8.210 nan 0.000 0.425 128 Y N 3.336 123.527 120.300 -0.181 0.000 2.740 128 Y HA 0.382 4.937 4.550 0.010 0.000 0.257 128 Y C -0.045 175.746 175.900 -0.181 0.000 1.064 128 Y CA -0.308 57.730 58.100 -0.104 0.000 1.351 128 Y CB 0.109 38.558 38.460 -0.018 0.000 1.439 128 Y HN 0.259 nan 8.280 nan 0.000 0.488 129 L N 1.145 122.279 121.223 -0.149 0.000 2.895 129 L HA -0.200 4.145 4.340 0.010 0.000 0.661 129 L C -0.514 176.380 176.870 0.039 0.000 1.020 129 L CA 0.138 54.919 54.840 -0.097 0.000 1.342 129 L CB -2.004 39.977 42.059 -0.130 0.000 1.851 129 L HN 0.190 nan 8.230 nan 0.000 0.881 130 I N -0.725 119.877 120.570 0.053 0.000 3.223 130 I HA 0.870 5.046 4.170 0.010 0.000 0.317 130 I C 0.399 176.540 176.117 0.040 0.000 1.050 130 I CA -1.137 60.198 61.300 0.059 0.000 1.069 130 I CB 1.764 39.787 38.000 0.039 0.000 1.406 130 I HN 0.180 nan 8.210 nan 0.000 0.596 131 V N 2.096 122.033 119.914 0.039 0.000 2.719 131 V HA 0.326 4.452 4.120 0.010 0.000 0.289 131 V C -0.757 175.350 176.094 0.023 0.000 1.167 131 V CA -0.402 61.907 62.300 0.014 0.000 0.929 131 V CB 1.586 33.408 31.823 -0.001 0.000 1.050 131 V HN 0.843 nan 8.190 nan 0.000 0.448 132 R N 3.922 124.429 120.500 0.011 0.000 2.410 132 R HA 0.711 5.057 4.340 0.010 0.000 0.288 132 R C 0.047 176.360 176.300 0.022 0.000 1.051 132 R CA -0.085 56.026 56.100 0.017 0.000 1.021 132 R CB 1.451 31.755 30.300 0.005 0.000 1.032 132 R HN 0.787 nan 8.270 nan 0.000 0.481 133 S N 1.460 117.174 115.700 0.023 0.000 2.730 133 S HA 0.339 4.815 4.470 0.010 0.000 0.284 133 S C 0.596 175.207 174.600 0.019 0.000 1.153 133 S CA -1.007 57.207 58.200 0.023 0.000 0.995 133 S CB 1.868 65.076 63.200 0.014 0.000 1.058 133 S HN 0.502 nan 8.310 nan 0.000 0.552 134 V N 0.018 119.938 119.914 0.011 0.000 3.671 134 V HA 0.174 4.300 4.120 0.010 0.000 0.202 134 V C 0.914 177.000 176.094 -0.013 0.000 1.188 134 V CA 0.501 62.803 62.300 0.004 0.000 1.325 134 V CB -0.567 31.262 31.823 0.011 0.000 1.470 134 V HN 0.954 nan 8.190 nan 0.000 0.520 135 D N -0.576 119.806 120.400 -0.031 0.000 2.434 135 D HA 0.070 4.715 4.640 0.010 0.000 0.288 135 D C 0.494 176.766 176.300 -0.047 0.000 1.083 135 D CA 0.559 54.537 54.000 -0.037 0.000 0.903 135 D CB 0.524 41.296 40.800 -0.046 0.000 1.476 135 D HN 0.440 nan 8.370 nan 0.000 0.502 136 T N 1.843 116.358 114.554 -0.066 0.000 2.882 136 T HA 0.381 4.737 4.350 0.010 0.000 0.287 136 T C 0.298 174.972 174.700 -0.043 0.000 0.992 136 T CA -0.666 61.394 62.100 -0.068 0.000 1.076 136 T CB 2.134 70.934 68.868 -0.113 0.000 0.961 136 T HN -0.102 nan 8.240 nan 0.000 0.490 137 R N 2.179 122.661 120.500 -0.030 0.000 2.531 137 R HA 0.355 4.701 4.340 0.010 0.000 0.273 137 R C -0.384 175.912 176.300 -0.007 0.000 1.070 137 R CA -0.575 55.517 56.100 -0.013 0.000 1.112 137 R CB 0.093 30.386 30.300 -0.012 0.000 1.049 137 R HN 0.626 nan 8.270 nan 0.000 0.508 138 N N 1.002 119.706 118.700 0.008 0.000 2.443 138 N HA 0.381 5.127 4.740 0.010 0.000 0.269 138 N C -0.584 174.934 175.510 0.014 0.000 0.985 138 N CA -0.300 52.761 53.050 0.018 0.000 0.921 138 N CB 1.591 40.096 38.487 0.031 0.000 1.195 138 N HN 0.332 nan 8.380 nan 0.000 0.492 139 I N 2.318 122.897 120.570 0.015 0.000 2.385 139 I HA 0.324 4.499 4.170 0.010 0.000 0.294 139 I C 0.401 176.535 176.117 0.028 0.000 0.988 139 I CA -1.079 60.228 61.300 0.011 0.000 1.265 139 I CB 1.131 39.131 38.000 0.001 0.000 1.388 139 I HN 0.223 nan 8.210 nan 0.000 0.480 140 V N 5.054 124.985 119.914 0.029 0.000 3.134 140 V HA 0.694 4.820 4.120 0.010 0.000 0.313 140 V C -0.252 175.870 176.094 0.045 0.000 1.069 140 V CA -0.665 61.665 62.300 0.050 0.000 1.048 140 V CB 1.957 33.814 31.823 0.057 0.000 1.119 140 V HN 0.708 nan 8.190 nan 0.000 0.461 141 L N 0.045 121.307 121.223 0.066 0.000 2.869 141 L HA 0.712 5.058 4.340 0.010 0.000 0.265 141 L C -0.642 176.269 176.870 0.069 0.000 1.011 141 L CA -0.580 54.288 54.840 0.045 0.000 0.913 141 L CB 1.901 43.978 42.059 0.030 0.000 1.490 141 L HN 1.050 nan 8.230 nan 0.000 0.410 142 A N 1.819 124.657 122.820 0.030 0.000 2.289 142 A HA 0.643 4.969 4.320 0.010 0.000 0.298 142 A C -0.837 176.777 177.584 0.051 0.000 1.208 142 A CA -0.324 51.740 52.037 0.045 0.000 0.845 142 A CB 0.964 19.919 19.000 -0.075 0.000 1.125 142 A HN 0.330 nan 8.150 nan 0.000 0.517 143 V N 3.805 123.774 119.914 0.092 0.000 2.318 143 V HA 0.129 4.254 4.120 0.010 0.000 0.271 143 V C 0.042 176.183 176.094 0.079 0.000 1.030 143 V CA -0.246 62.100 62.300 0.077 0.000 0.844 143 V CB 0.939 32.815 31.823 0.089 0.000 1.015 143 V HN 0.945 nan 8.190 nan 0.000 0.460 144 D N 3.686 124.115 120.400 0.049 0.000 2.371 144 D HA -0.009 4.637 4.640 0.010 0.000 0.221 144 D C 1.755 178.093 176.300 0.063 0.000 0.986 144 D CA 0.692 54.716 54.000 0.041 0.000 0.899 144 D CB 0.426 41.231 40.800 0.009 0.000 0.902 144 D HN 0.498 nan 8.370 nan 0.000 0.530 145 L N -0.016 121.248 121.223 0.069 0.000 2.341 145 L HA -0.005 4.340 4.340 0.010 0.000 0.214 145 L C 1.543 178.478 176.870 0.108 0.000 1.115 145 L CA 0.811 55.696 54.840 0.076 0.000 0.820 145 L CB 0.107 42.198 42.059 0.054 0.000 0.944 145 L HN -0.184 nan 8.230 nan 0.000 0.452 146 E N -0.533 119.741 120.200 0.125 0.000 2.481 146 E HA -0.037 4.319 4.350 0.010 0.000 0.198 146 E C 1.637 178.383 176.600 0.243 0.000 1.027 146 E CA -0.013 56.489 56.400 0.170 0.000 0.900 146 E CB 0.371 30.155 29.700 0.140 0.000 0.993 146 E HN 0.100 nan 8.360 nan 0.000 0.482 147 K N 0.682 121.202 120.400 0.200 0.000 2.360 147 K HA 0.013 4.338 4.320 0.010 0.000 0.196 147 K C 1.184 177.857 176.600 0.122 0.000 1.049 147 K CA 0.651 57.046 56.287 0.180 0.000 1.049 147 K CB 0.534 33.109 32.500 0.124 0.000 0.881 147 K HN 0.133 nan 8.250 nan 0.000 0.542 148 V N 0.300 120.316 119.914 0.169 0.000 3.437 148 V HA 0.036 4.162 4.120 0.010 0.000 0.276 148 V C 0.959 177.189 176.094 0.227 0.000 1.233 148 V CA 0.620 63.025 62.300 0.175 0.000 1.205 148 V CB -2.048 29.892 31.823 0.194 0.000 0.893 148 V HN 0.216 nan 8.190 nan 0.000 0.562 149 G N 1.289 110.254 108.800 0.276 0.000 2.255 149 G HA2 0.324 4.290 3.960 0.010 0.000 0.267 149 G HA3 0.324 4.290 3.960 0.010 0.000 0.267 149 G C -0.053 174.814 174.900 -0.056 0.000 1.177 149 G CA 0.255 45.393 45.100 0.063 0.000 1.027 149 G HN 0.871 nan 8.290 nan 0.000 0.437 150 K N 2.468 122.452 120.400 -0.694 0.000 2.672 150 K HA -0.068 4.258 4.320 0.010 0.000 0.355 150 K C -0.917 175.437 176.600 -0.410 0.000 1.397 150 K CA -0.585 55.490 56.287 -0.354 0.000 1.169 150 K CB -0.365 32.106 32.500 -0.048 0.000 1.405 150 K HN 0.586 nan 8.250 nan 0.000 0.447 151 N N 1.245 119.750 118.700 -0.325 0.000 2.327 151 N HA 0.111 4.857 4.740 0.010 0.000 0.257 151 N C -0.121 175.375 175.510 -0.024 0.000 1.281 151 N CA -0.324 52.677 53.050 -0.082 0.000 0.942 151 N CB 0.512 39.006 38.487 0.012 0.000 1.199 151 N HN 0.426 nan 8.380 nan 0.000 0.532 152 D N 0.041 120.457 120.400 0.026 0.000 2.352 152 D HA 0.069 4.715 4.640 0.010 0.000 0.236 152 D C -0.481 175.810 176.300 -0.016 0.000 1.148 152 D CA 0.590 54.595 54.000 0.010 0.000 0.844 152 D CB 0.052 40.867 40.800 0.024 0.000 0.933 152 D HN 0.376 nan 8.370 nan 0.000 0.507 153 D N -1.059 119.325 120.400 -0.027 0.000 2.486 153 D HA 0.004 4.650 4.640 0.010 0.000 0.243 153 D C 0.423 176.695 176.300 -0.047 0.000 1.146 153 D CA 0.018 53.987 54.000 -0.051 0.000 0.821 153 D CB 1.114 41.890 40.800 -0.039 0.000 1.201 153 D HN -0.019 nan 8.370 nan 0.000 0.525 154 V N 1.245 121.143 119.914 -0.026 0.000 2.625 154 V HA -0.051 4.074 4.120 0.010 0.000 0.305 154 V C 1.409 177.564 176.094 0.102 0.000 1.055 154 V CA 0.203 62.512 62.300 0.016 0.000 1.209 154 V CB -0.169 31.631 31.823 -0.039 0.000 0.877 154 V HN 0.004 nan 8.190 nan 0.000 0.489 155 F N 3.569 123.524 119.950 0.007 0.000 2.090 155 F HA 0.242 4.774 4.527 0.009 0.000 0.281 155 F C 1.278 177.110 175.800 0.053 0.000 1.157 155 F CA 0.160 58.179 58.000 0.033 0.000 1.130 155 F CB 0.229 39.261 39.000 0.053 0.000 1.034 155 F HN 0.521 nan 8.300 nan 0.000 0.491 156 L N 2.633 124.025 121.223 0.281 0.000 3.709 156 L HA -0.184 4.162 4.340 0.010 0.000 0.626 156 L C -0.092 176.871 176.870 0.155 0.000 1.119 156 L CA 0.685 55.584 54.840 0.098 0.000 0.996 156 L CB -2.071 40.019 42.059 0.052 0.000 1.327 156 L HN 0.493 nan 8.230 nan 0.000 0.808 157 T N 0.292 114.749 114.554 -0.161 0.000 2.867 157 T HA 0.381 4.736 4.350 0.010 0.000 0.290 157 T C 1.553 176.357 174.700 0.173 0.000 1.025 157 T CA 0.269 62.330 62.100 -0.065 0.000 1.146 157 T CB 0.657 69.374 68.868 -0.250 0.000 1.024 157 T HN 2.092 nan 8.240 nan 0.000 0.519 158 G N 1.650 110.522 108.800 0.121 0.000 2.168 158 G HA2 -0.230 3.736 3.960 0.010 0.000 0.257 158 G HA3 -0.230 3.736 3.960 0.010 0.000 0.257 158 G C -0.307 174.456 174.900 -0.228 0.000 0.997 158 G CA 0.041 45.125 45.100 -0.026 0.000 0.708 158 G HN 0.843 nan 8.290 nan 0.000 0.520 159 W N 0.261 121.573 121.300 0.020 0.000 2.839 159 W HA 0.542 5.208 4.660 0.010 0.000 0.334 159 W C -0.620 175.900 176.519 0.003 0.000 1.064 159 W CA -0.993 56.351 57.345 -0.002 0.000 1.236 159 W CB 1.331 30.777 29.460 -0.023 0.000 1.405 159 W HN -0.056 nan 8.180 nan 0.000 0.478 160 D N 3.400 123.922 120.400 0.205 0.000 2.312 160 D HA 0.286 4.932 4.640 0.010 0.000 0.252 160 D C -0.171 176.216 176.300 0.145 0.000 1.150 160 D CA 0.010 54.088 54.000 0.130 0.000 0.870 160 D CB 1.422 42.262 40.800 0.067 0.000 1.153 160 D HN 0.200 nan 8.370 nan 0.000 0.457 161 I N 2.427 123.051 120.570 0.090 0.000 2.325 161 I HA 0.035 4.211 4.170 0.010 0.000 0.291 161 I C 1.374 177.508 176.117 0.028 0.000 1.019 161 I CA -0.198 61.124 61.300 0.038 0.000 1.302 161 I CB 1.339 39.340 38.000 0.003 0.000 1.401 161 I HN 0.240 nan 8.210 nan 0.000 0.485 162 E N 3.086 123.298 120.200 0.021 0.000 2.127 162 E HA 0.055 4.411 4.350 0.010 0.000 0.191 162 E C -0.215 176.402 176.600 0.028 0.000 0.964 162 E CA 0.572 56.988 56.400 0.027 0.000 0.832 162 E CB 0.447 30.164 29.700 0.029 0.000 0.790 162 E HN 0.699 nan 8.360 nan 0.000 0.465 163 S N -1.177 114.542 115.700 0.033 0.000 2.579 163 S HA 0.277 4.752 4.470 0.010 0.000 0.290 163 S C -1.338 173.349 174.600 0.145 0.000 1.123 163 S CA -0.889 57.352 58.200 0.068 0.000 0.894 163 S CB -0.272 62.954 63.200 0.044 0.000 1.095 163 S HN 0.146 nan 8.310 nan 0.000 0.450 164 F N 3.815 123.749 119.950 -0.027 0.000 2.347 164 F HA 0.591 5.124 4.527 0.010 0.000 0.366 164 F C 0.488 176.297 175.800 0.015 0.000 1.107 164 F CA -0.204 57.789 58.000 -0.011 0.000 1.058 164 F CB 0.993 39.992 39.000 -0.002 0.000 1.236 164 F HN 1.011 nan 8.300 nan 0.000 0.456 165 T N 2.268 116.775 114.554 -0.078 0.000 2.678 165 T HA 0.945 5.301 4.350 0.010 0.000 0.260 165 T C -0.675 173.811 174.700 -0.357 0.000 0.932 165 T CA -0.926 61.042 62.100 -0.219 0.000 1.043 165 T CB 1.799 70.609 68.868 -0.098 0.000 1.413 165 T HN 0.703 nan 8.240 nan 0.000 0.568 166 A N -0.121 122.500 122.820 -0.332 0.000 2.605 166 A HA 0.610 4.936 4.320 0.010 0.000 0.294 166 A C -1.116 176.300 177.584 -0.279 0.000 1.062 166 A CA -0.842 50.926 52.037 -0.449 0.000 0.682 166 A CB 1.223 19.622 19.000 -1.003 0.000 1.278 166 A HN 0.922 nan 8.150 nan 0.000 0.410 167 V N 3.545 123.331 119.914 -0.213 0.000 2.370 167 V HA 0.174 4.300 4.120 0.010 0.000 0.257 167 V C 1.857 177.873 176.094 -0.131 0.000 1.064 167 V CA 0.381 62.607 62.300 -0.123 0.000 0.975 167 V CB 0.025 31.814 31.823 -0.057 0.000 1.067 167 V HN 1.213 nan 8.190 nan 0.000 0.485 168 V N 2.605 122.451 119.914 -0.114 0.000 2.278 168 V HA -0.180 3.946 4.120 0.010 0.000 0.251 168 V C 1.181 177.232 176.094 -0.072 0.000 1.062 168 V CA 1.254 63.499 62.300 -0.092 0.000 1.038 168 V CB -0.747 31.035 31.823 -0.068 0.000 0.646 168 V HN 0.718 nan 8.190 nan 0.000 0.447 169 K N 2.781 123.142 120.400 -0.066 0.000 2.349 169 K HA 0.347 4.673 4.320 0.010 0.000 0.288 169 K C -2.188 174.367 176.600 -0.075 0.000 1.058 169 K CA -1.459 54.790 56.287 -0.064 0.000 0.953 169 K CB 0.623 33.085 32.500 -0.063 0.000 0.997 169 K HN 0.428 nan 8.250 nan 0.000 0.477 170 P HA 0.145 nan 4.420 nan 0.000 0.279 170 P C -1.046 176.161 177.300 -0.155 0.000 1.282 170 P CA -0.632 62.415 63.100 -0.088 0.000 0.788 170 P CB 0.673 32.336 31.700 -0.061 0.000 1.139 171 A N 1.243 123.924 122.820 -0.231 0.000 2.285 171 A HA 0.420 4.746 4.320 0.010 0.000 0.310 171 A C -0.502 176.712 177.584 -0.616 0.000 1.266 171 A CA -0.558 51.205 52.037 -0.458 0.000 0.832 171 A CB -0.426 18.219 19.000 -0.592 0.000 1.163 171 A HN 0.390 nan 8.150 nan 0.000 0.499 172 N N 2.341 120.759 118.700 -0.470 0.000 2.462 172 N HA 0.497 5.243 4.740 0.010 0.000 0.242 172 N C -0.885 174.402 175.510 -0.371 0.000 1.010 172 N CA 0.136 52.991 53.050 -0.325 0.000 0.939 172 N CB 0.200 38.593 38.487 -0.155 0.000 1.127 172 N HN 0.513 nan 8.380 nan 0.000 0.509 173 F N 0.492 120.415 119.950 -0.046 0.000 2.380 173 F HA 0.641 5.173 4.527 0.009 0.000 0.319 173 F C 1.077 176.856 175.800 -0.035 0.000 1.113 173 F CA -1.173 56.800 58.000 -0.045 0.000 1.056 173 F CB 0.737 39.706 39.000 -0.052 0.000 1.289 173 F HN 0.251 nan 8.300 nan 0.000 0.515 174 A N 1.733 124.670 122.820 0.196 0.000 2.288 174 A HA 0.701 5.027 4.320 0.010 0.000 0.320 174 A C -1.560 176.077 177.584 0.089 0.000 1.217 174 A CA -0.472 51.628 52.037 0.106 0.000 0.840 174 A CB 0.845 19.878 19.000 0.055 0.000 1.179 174 A HN 0.615 nan 8.150 nan 0.000 0.504 175 L N 2.178 123.431 121.223 0.050 0.000 2.492 175 L HA 0.443 4.789 4.340 0.010 0.000 0.258 175 L C -0.130 176.735 176.870 -0.008 0.000 1.028 175 L CA 0.272 55.110 54.840 -0.003 0.000 0.900 175 L CB -0.145 41.884 42.059 -0.051 0.000 1.191 175 L HN 0.951 nan 8.230 nan 0.000 0.459 176 E N 2.477 122.672 120.200 -0.009 0.000 2.305 176 E HA -0.241 4.115 4.350 0.010 0.000 0.242 176 E C -0.397 176.200 176.600 -0.004 0.000 1.143 176 E CA 0.741 57.135 56.400 -0.010 0.000 0.716 176 E CB -1.195 28.495 29.700 -0.017 0.000 1.255 176 E HN 0.890 nan 8.360 nan 0.000 0.391 177 D N -0.549 119.851 120.400 0.001 0.000 2.772 177 D HA -0.207 4.439 4.640 0.010 0.000 0.233 177 D C -0.340 175.962 176.300 0.003 0.000 1.143 177 D CA 1.559 55.560 54.000 0.002 0.000 0.700 177 D CB -0.240 40.559 40.800 -0.002 0.000 1.076 177 D HN 0.377 nan 8.370 nan 0.000 0.430 178 R N 0.002 120.507 120.500 0.009 0.000 2.658 178 R HA 0.240 4.586 4.340 0.010 0.000 0.287 178 R C -1.122 175.194 176.300 0.027 0.000 1.209 178 R CA -0.949 55.159 56.100 0.012 0.000 1.046 178 R CB 0.822 31.127 30.300 0.008 0.000 1.247 178 R HN 0.100 nan 8.270 nan 0.000 0.405 179 L N 1.236 122.476 121.223 0.029 0.000 2.453 179 L HA 0.362 4.708 4.340 0.010 0.000 0.272 179 L C -0.299 176.607 176.870 0.061 0.000 1.182 179 L CA 0.582 55.452 54.840 0.049 0.000 0.858 179 L CB 0.346 42.421 42.059 0.027 0.000 1.120 179 L HN 0.561 nan 8.230 nan 0.000 0.474 180 E N 1.987 122.255 120.200 0.114 0.000 2.249 180 E HA 0.584 4.940 4.350 0.010 0.000 0.263 180 E C -0.997 175.690 176.600 0.146 0.000 0.950 180 E CA -0.947 55.527 56.400 0.123 0.000 0.827 180 E CB 1.795 31.574 29.700 0.132 0.000 1.220 180 E HN 0.702 nan 8.360 nan 0.000 0.411 181 S N 0.989 116.752 115.700 0.106 0.000 2.707 181 S HA 0.237 4.712 4.470 0.010 0.000 0.303 181 S C -1.186 173.461 174.600 0.078 0.000 1.132 181 S CA -0.744 57.488 58.200 0.053 0.000 1.046 181 S CB 0.571 63.778 63.200 0.012 0.000 1.004 181 S HN 0.405 nan 8.310 nan 0.000 0.483 182 K N 5.834 126.282 120.400 0.080 0.000 2.292 182 K HA 0.582 4.908 4.320 0.010 0.000 0.257 182 K C -1.326 175.293 176.600 0.030 0.000 0.940 182 K CA -0.640 55.705 56.287 0.096 0.000 0.811 182 K CB 0.902 33.536 32.500 0.224 0.000 1.120 182 K HN 0.619 nan 8.250 nan 0.000 0.428 183 L N 1.944 123.219 121.223 0.086 0.000 2.322 183 L HA 0.363 4.709 4.340 0.010 0.000 0.269 183 L C -0.606 176.402 176.870 0.229 0.000 1.012 183 L CA -0.961 53.937 54.840 0.097 0.000 0.815 183 L CB 1.790 43.924 42.059 0.124 0.000 1.295 183 L HN 0.698 nan 8.230 nan 0.000 0.438 184 D N 0.613 121.115 120.400 0.171 0.000 2.454 184 D HA 0.242 4.888 4.640 0.010 0.000 0.247 184 D C -1.284 175.091 176.300 0.125 0.000 1.129 184 D CA -0.255 53.951 54.000 0.343 0.000 0.877 184 D CB 0.515 41.521 40.800 0.343 0.000 1.082 184 D HN 0.095 nan 8.370 nan 0.000 0.537 185 Y N 1.856 122.241 120.300 0.141 0.000 2.327 185 Y HA 0.321 4.877 4.550 0.009 0.000 0.336 185 Y C 0.686 176.690 175.900 0.172 0.000 1.035 185 Y CA -0.171 57.994 58.100 0.109 0.000 1.165 185 Y CB 1.229 39.788 38.460 0.166 0.000 1.181 185 Y HN 0.182 nan 8.280 nan 0.000 0.494 186 Q N 3.494 123.433 119.800 0.231 0.000 2.348 186 Q HA 0.381 4.727 4.340 0.010 0.000 0.265 186 Q C -1.534 174.599 176.000 0.223 0.000 0.998 186 Q CA -1.053 54.798 55.803 0.081 0.000 0.831 186 Q CB 2.029 30.751 28.738 -0.026 0.000 1.251 186 Q HN 0.458 nan 8.270 nan 0.000 0.456 187 L N 3.765 124.981 121.223 -0.012 0.000 2.276 187 L HA 0.383 4.729 4.340 0.010 0.000 0.286 187 L C -0.896 175.843 176.870 -0.218 0.000 1.024 187 L CA -0.084 54.680 54.840 -0.126 0.000 0.826 187 L CB 0.836 42.666 42.059 -0.382 0.000 1.211 187 L HN 0.440 nan 8.230 nan 0.000 0.422 188 R N 6.463 126.891 120.500 -0.121 0.000 2.294 188 R HA 0.653 4.999 4.340 0.010 0.000 0.319 188 R C -0.859 175.387 176.300 -0.090 0.000 0.984 188 R CA -0.497 55.537 56.100 -0.110 0.000 0.861 188 R CB 1.323 31.595 30.300 -0.048 0.000 1.104 188 R HN 0.783 nan 8.270 nan 0.000 0.451 189 I N -1.223 119.297 120.570 -0.084 0.000 2.769 189 I HA 0.489 4.664 4.170 0.010 0.000 0.298 189 I C -0.206 176.049 176.117 0.231 0.000 1.128 189 I CA -0.914 60.408 61.300 0.037 0.000 1.031 189 I CB 2.394 40.338 38.000 -0.093 0.000 1.235 189 I HN 0.417 nan 8.210 nan 0.000 0.423 190 S N 4.469 120.352 115.700 0.305 0.000 2.537 190 S HA 0.587 5.063 4.470 0.010 0.000 0.301 190 S C -0.369 174.389 174.600 0.263 0.000 1.092 190 S CA -0.830 57.541 58.200 0.286 0.000 1.048 190 S CB 2.080 65.378 63.200 0.164 0.000 1.053 190 S HN 0.879 nan 8.310 nan 0.000 0.501 191 R N 1.109 121.544 120.500 -0.108 0.000 2.582 191 R HA 0.198 4.544 4.340 0.010 0.000 0.271 191 R C -0.154 175.929 176.300 -0.362 0.000 1.078 191 R CA -0.216 55.450 56.100 -0.723 0.000 1.127 191 R CB 0.379 30.052 30.300 -1.045 0.000 1.038 191 R HN 0.782 nan 8.270 nan 0.000 0.500 192 Q N 4.058 123.575 119.800 -0.471 0.000 3.181 192 Q HA 0.041 4.387 4.340 0.010 0.000 0.293 192 Q C -1.049 174.686 176.000 -0.442 0.000 1.406 192 Q CA -0.290 55.288 55.803 -0.376 0.000 1.026 192 Q CB -0.115 28.475 28.738 -0.246 0.000 1.630 192 Q HN 0.423 nan 8.270 nan 0.000 0.553 193 Y N -1.011 119.015 120.300 -0.456 0.000 2.712 193 Y HA 0.126 4.681 4.550 0.009 0.000 0.333 193 Y C 0.298 176.183 175.900 -0.026 0.000 1.225 193 Y CA -0.180 57.583 58.100 -0.562 0.000 1.499 193 Y CB 0.205 38.295 38.460 -0.616 0.000 1.288 193 Y HN 0.454 nan 8.280 nan 0.000 0.575 194 F N 0.479 120.358 119.950 -0.119 0.000 1.765 194 F HA -0.152 4.381 4.527 0.010 0.000 0.251 194 F C 1.739 177.586 175.800 0.078 0.000 1.269 194 F CA 0.925 58.892 58.000 -0.054 0.000 1.236 194 F CB -0.959 37.915 39.000 -0.211 0.000 2.076 194 F HN 0.380 nan 8.300 nan 0.000 0.106 195 S N 0.795 116.629 115.700 0.223 0.000 2.462 195 S HA -0.207 4.269 4.470 0.010 0.000 0.243 195 S C 1.391 176.015 174.600 0.041 0.000 1.003 195 S CA 1.623 59.876 58.200 0.088 0.000 0.970 195 S CB -1.038 62.296 63.200 0.222 0.000 0.762 195 S HN 0.557 nan 8.310 nan 0.000 0.510 196 Y N 0.992 121.210 120.300 -0.138 0.000 2.632 196 Y HA 0.275 4.831 4.550 0.010 0.000 0.301 196 Y C 1.665 177.481 175.900 -0.139 0.000 1.172 196 Y CA -0.609 57.404 58.100 -0.146 0.000 1.328 196 Y CB -0.672 37.650 38.460 -0.229 0.000 1.016 196 Y HN 0.333 nan 8.280 nan 0.000 0.529 197 I N -0.367 120.162 120.570 -0.068 0.000 2.900 197 I HA -0.005 4.171 4.170 0.010 0.000 0.251 197 I C -0.728 175.279 176.117 -0.184 0.000 1.102 197 I CA 0.007 61.235 61.300 -0.120 0.000 1.457 197 I CB -0.808 37.105 38.000 -0.146 0.000 1.285 197 I HN -0.103 nan 8.210 nan 0.000 0.459 198 P HA -0.015 nan 4.420 nan 0.000 0.229 198 P C 0.702 177.940 177.300 -0.104 0.000 1.160 198 P CA 1.313 64.314 63.100 -0.164 0.000 0.777 198 P CB 0.008 31.606 31.700 -0.171 0.000 0.814 199 N N -1.789 116.849 118.700 -0.104 0.000 2.332 199 N HA 0.145 4.891 4.740 0.010 0.000 0.190 199 N C 0.941 176.457 175.510 0.011 0.000 1.117 199 N CA 0.389 53.410 53.050 -0.049 0.000 0.883 199 N CB 0.821 39.260 38.487 -0.079 0.000 1.089 199 N HN 0.091 nan 8.380 nan 0.000 0.480 200 I N 0.149 120.687 120.570 -0.054 0.000 3.685 200 I HA 0.080 4.255 4.170 0.010 0.000 0.258 200 I C 1.868 177.861 176.117 -0.206 0.000 1.135 200 I CA 0.032 61.312 61.300 -0.033 0.000 1.436 200 I CB -0.515 37.452 38.000 -0.055 0.000 1.670 200 I HN -0.192 nan 8.210 nan 0.000 0.424 201 I N 1.939 122.416 120.570 -0.156 0.000 2.076 201 I HA -0.262 3.914 4.170 0.010 0.000 0.237 201 I C 2.733 178.652 176.117 -0.331 0.000 1.059 201 I CA 1.803 63.003 61.300 -0.167 0.000 1.317 201 I CB -1.025 36.956 38.000 -0.032 0.000 1.037 201 I HN 0.156 nan 8.210 nan 0.000 0.398 202 L N 0.310 121.301 121.223 -0.387 0.000 1.955 202 L HA -0.177 4.168 4.340 0.010 0.000 0.213 202 L C 0.059 176.364 176.870 -0.942 0.000 1.072 202 L CA 1.871 56.286 54.840 -0.708 0.000 0.755 202 L CB -2.423 39.231 42.059 -0.674 0.000 0.888 202 L HN 0.124 nan 8.230 nan 0.000 0.432 203 P HA -0.276 nan 4.420 nan 0.000 0.219 203 P C 1.917 178.786 177.300 -0.719 0.000 1.158 203 P CA 1.891 64.705 63.100 -0.477 0.000 0.895 203 P CB -0.093 31.495 31.700 -0.185 0.000 0.792 204 M N -1.779 117.252 119.600 -0.948 0.000 2.108 204 M HA -0.179 4.307 4.480 0.010 0.000 0.261 204 M C 2.009 177.955 176.300 -0.591 0.000 1.066 204 M CA 1.829 56.590 55.300 -0.900 0.000 1.107 204 M CB -0.637 31.554 32.600 -0.681 0.000 1.356 204 M HN -0.068 nan 8.290 nan 0.000 0.406 205 L N -1.000 119.841 121.223 -0.637 0.000 1.976 205 L HA -0.226 4.119 4.340 0.010 0.000 0.209 205 L C 2.263 178.513 176.870 -1.033 0.000 1.071 205 L CA 1.568 55.910 54.840 -0.830 0.000 0.746 205 L CB -0.924 40.712 42.059 -0.705 0.000 0.890 205 L HN 0.268 nan 8.230 nan 0.000 0.432 206 F N 0.799 120.321 119.950 -0.714 0.000 2.039 206 F HA -0.402 4.131 4.527 0.010 0.000 0.296 206 F C 2.622 178.163 175.800 -0.432 0.000 1.119 206 F CA 1.696 59.412 58.000 -0.474 0.000 1.211 206 F CB -0.682 38.176 39.000 -0.236 0.000 0.956 206 F HN 0.170 nan 8.300 nan 0.000 0.496 207 I N -0.582 119.899 120.570 -0.148 0.000 2.315 207 I HA -0.266 3.910 4.170 0.010 0.000 0.251 207 I C 2.215 178.180 176.117 -0.253 0.000 1.125 207 I CA 1.478 62.705 61.300 -0.122 0.000 1.392 207 I CB -0.600 37.381 38.000 -0.031 0.000 1.065 207 I HN 0.216 nan 8.210 nan 0.000 0.424 208 L N 0.166 121.087 121.223 -0.503 0.000 2.156 208 L HA -0.016 4.329 4.340 0.010 0.000 0.208 208 L C 2.087 178.358 176.870 -0.999 0.000 1.095 208 L CA 1.640 55.989 54.840 -0.820 0.000 0.770 208 L CB -0.533 40.963 42.059 -0.938 0.000 0.914 208 L HN 0.104 nan 8.230 nan 0.000 0.439 209 F N 0.154 119.699 119.950 -0.675 0.000 2.074 209 F HA -0.045 4.487 4.527 0.009 0.000 0.293 209 F C 2.412 178.020 175.800 -0.321 0.000 1.116 209 F CA 0.993 58.690 58.000 -0.505 0.000 1.212 209 F CB -1.299 37.643 39.000 -0.096 0.000 0.998 209 F HN -0.031 nan 8.300 nan 0.000 0.471 210 I N 0.244 120.791 120.570 -0.039 0.000 2.236 210 I HA -0.404 3.772 4.170 0.010 0.000 0.249 210 I C 2.701 178.741 176.117 -0.129 0.000 1.102 210 I CA 1.704 62.964 61.300 -0.067 0.000 1.365 210 I CB -0.930 37.033 38.000 -0.062 0.000 1.051 210 I HN 0.253 nan 8.210 nan 0.000 0.420 211 S N 2.228 117.761 115.700 -0.278 0.000 2.368 211 S HA -0.238 4.238 4.470 0.010 0.000 0.226 211 S C 1.478 175.941 174.600 -0.228 0.000 1.044 211 S CA 2.031 60.032 58.200 -0.330 0.000 1.062 211 S CB -0.685 62.065 63.200 -0.751 0.000 0.931 211 S HN 0.680 nan 8.310 nan 0.000 0.440 212 W N 1.024 122.126 121.300 -0.330 0.000 3.305 212 W HA 0.580 5.245 4.660 0.007 0.000 0.392 212 W C 1.463 177.747 176.519 -0.391 0.000 1.121 212 W CA -0.582 56.371 57.345 -0.654 0.000 1.909 212 W CB -1.660 27.341 29.460 -0.766 0.000 1.065 212 W HN 0.092 nan 8.180 nan 0.000 0.714 213 T N 1.620 116.234 114.554 0.100 0.000 2.822 213 T HA -0.167 4.189 4.350 0.010 0.000 0.270 213 T C 1.863 176.673 174.700 0.182 0.000 1.064 213 T CA 2.336 64.488 62.100 0.087 0.000 1.131 213 T CB -0.202 68.670 68.868 0.007 0.000 0.858 213 T HN 0.343 nan 8.240 nan 0.000 0.483 214 A N -0.670 122.169 122.820 0.032 0.000 2.252 214 A HA 0.272 4.598 4.320 0.010 0.000 0.207 214 A C 1.573 179.296 177.584 0.232 0.000 1.194 214 A CA 0.227 52.313 52.037 0.082 0.000 0.809 214 A CB -0.814 18.195 19.000 0.014 0.000 0.814 214 A HN 0.680 nan 8.150 nan 0.000 0.482 215 F N -2.325 117.772 119.950 0.246 0.000 2.530 215 F HA -0.014 4.517 4.527 0.007 0.000 0.292 215 F C 1.545 177.261 175.800 -0.140 0.000 1.109 215 F CA -0.280 57.685 58.000 -0.059 0.000 1.450 215 F CB 0.110 38.907 39.000 -0.339 0.000 1.114 215 F HN 0.443 nan 8.300 nan 0.000 0.560 216 W N 0.949 122.330 121.300 0.136 0.000 3.391 216 W HA 0.242 4.906 4.660 0.006 0.000 0.372 216 W C 0.585 177.136 176.519 0.053 0.000 1.171 216 W CA 0.053 57.438 57.345 0.068 0.000 1.862 216 W CB 0.019 29.504 29.460 0.041 0.000 1.048 216 W HN -0.178 nan 8.180 nan 0.000 0.726 217 S N -0.652 115.191 115.700 0.238 0.000 2.634 217 S HA 0.539 5.014 4.470 0.010 0.000 0.296 217 S C 0.661 175.338 174.600 0.127 0.000 1.104 217 S CA -0.244 58.054 58.200 0.162 0.000 0.920 217 S CB 1.911 65.199 63.200 0.146 0.000 1.111 217 S HN -0.023 nan 8.310 nan 0.000 0.493 218 T N 0.427 115.049 114.554 0.113 0.000 2.966 218 T HA 0.172 4.528 4.350 0.010 0.000 0.254 218 T C 0.494 175.285 174.700 0.152 0.000 0.961 218 T CA 0.249 62.417 62.100 0.114 0.000 0.915 218 T CB -0.217 68.698 68.868 0.079 0.000 1.186 218 T HN 0.763 nan 8.240 nan 0.000 0.505 219 S N 2.197 117.976 115.700 0.132 0.000 2.515 219 S HA 0.139 4.614 4.470 0.010 0.000 0.285 219 S C 0.762 175.464 174.600 0.170 0.000 1.265 219 S CA -0.625 57.659 58.200 0.140 0.000 1.079 219 S CB 0.246 63.500 63.200 0.090 0.000 0.877 219 S HN 0.289 nan 8.310 nan 0.000 0.493 220 Y N 3.303 123.631 120.300 0.047 0.000 2.163 220 Y HA -0.048 4.505 4.550 0.005 0.000 0.288 220 Y C 2.095 177.976 175.900 -0.031 0.000 1.136 220 Y CA 1.802 59.880 58.100 -0.036 0.000 1.147 220 Y CB -0.421 37.893 38.460 -0.242 0.000 0.987 220 Y HN 0.837 nan 8.280 nan 0.000 0.509 221 E N -0.711 119.499 120.200 0.016 0.000 2.333 221 E HA -0.116 4.239 4.350 0.010 0.000 0.198 221 E C 1.619 178.186 176.600 -0.056 0.000 1.007 221 E CA 0.759 57.130 56.400 -0.048 0.000 0.845 221 E CB -0.132 29.582 29.700 0.022 0.000 0.766 221 E HN 0.486 nan 8.360 nan 0.000 0.507 222 A N 0.233 123.039 122.820 -0.024 0.000 2.431 222 A HA 0.131 4.457 4.320 0.010 0.000 0.239 222 A C 1.304 178.874 177.584 -0.023 0.000 1.230 222 A CA -0.174 51.854 52.037 -0.015 0.000 0.928 222 A CB 0.346 19.355 19.000 0.016 0.000 1.006 222 A HN 0.005 nan 8.150 nan 0.000 0.520 223 N N -0.393 118.276 118.700 -0.052 0.000 2.388 223 N HA -0.006 4.740 4.740 0.010 0.000 0.176 223 N C 1.711 177.144 175.510 -0.128 0.000 1.062 223 N CA 1.481 54.503 53.050 -0.046 0.000 0.895 223 N CB 0.550 39.054 38.487 0.028 0.000 1.018 223 N HN 0.424 nan 8.380 nan 0.000 0.456 224 V N -2.641 117.126 119.914 -0.245 0.000 2.492 224 V HA 0.075 4.201 4.120 0.010 0.000 0.241 224 V C 1.794 177.817 176.094 -0.119 0.000 1.041 224 V CA 1.230 63.389 62.300 -0.235 0.000 1.057 224 V CB -1.157 30.426 31.823 -0.400 0.000 0.711 224 V HN -0.033 nan 8.190 nan 0.000 0.468 225 T N 1.427 115.919 114.554 -0.104 0.000 3.026 225 T HA -0.044 4.312 4.350 0.010 0.000 0.271 225 T C 1.523 176.202 174.700 -0.034 0.000 1.149 225 T CA 1.735 63.803 62.100 -0.054 0.000 1.088 225 T CB -0.292 68.552 68.868 -0.040 0.000 0.857 225 T HN 0.287 nan 8.240 nan 0.000 0.551 226 L N 0.163 121.363 121.223 -0.039 0.000 2.471 226 L HA 0.182 4.528 4.340 0.010 0.000 0.186 226 L C 2.458 179.321 176.870 -0.011 0.000 1.191 226 L CA 1.095 55.921 54.840 -0.023 0.000 0.835 226 L CB -0.907 41.139 42.059 -0.022 0.000 1.092 226 L HN 0.074 nan 8.230 nan 0.000 0.495 227 V N -0.434 119.473 119.914 -0.013 0.000 2.427 227 V HA -0.184 3.941 4.120 0.010 0.000 0.248 227 V C 2.614 178.770 176.094 0.103 0.000 1.051 227 V CA 1.142 63.456 62.300 0.024 0.000 1.048 227 V CB -0.502 31.338 31.823 0.029 0.000 0.666 227 V HN 0.216 nan 8.190 nan 0.000 0.456 228 V N -0.163 119.780 119.914 0.049 0.000 2.270 228 V HA -0.224 3.901 4.120 0.010 0.000 0.245 228 V C 2.645 178.772 176.094 0.056 0.000 1.043 228 V CA 2.321 64.655 62.300 0.057 0.000 1.014 228 V CB -0.654 31.174 31.823 0.009 0.000 0.645 228 V HN 0.538 nan 8.190 nan 0.000 0.447 229 S N 0.307 116.026 115.700 0.031 0.000 2.387 229 S HA -0.248 4.228 4.470 0.010 0.000 0.230 229 S C 2.128 176.758 174.600 0.051 0.000 1.035 229 S CA 2.178 60.394 58.200 0.027 0.000 1.014 229 S CB -0.445 62.762 63.200 0.011 0.000 0.836 229 S HN 0.903 nan 8.310 nan 0.000 0.466 230 T N 0.133 114.741 114.554 0.090 0.000 2.942 230 T HA 0.071 4.427 4.350 0.010 0.000 0.265 230 T C 1.726 176.526 174.700 0.166 0.000 1.062 230 T CA 0.766 62.953 62.100 0.145 0.000 1.139 230 T CB -0.437 68.528 68.868 0.162 0.000 0.883 230 T HN 0.226 nan 8.240 nan 0.000 0.468 231 L N 1.128 122.439 121.223 0.147 0.000 2.046 231 L HA 0.138 4.484 4.340 0.010 0.000 0.208 231 L C 2.297 179.068 176.870 -0.165 0.000 1.077 231 L CA 1.234 55.916 54.840 -0.264 0.000 0.747 231 L CB -0.923 41.071 42.059 -0.108 0.000 0.896 231 L HN 0.310 nan 8.230 nan 0.000 0.432 232 I N -0.273 120.277 120.570 -0.033 0.000 2.087 232 I HA -0.421 3.755 4.170 0.010 0.000 0.240 232 I C 2.571 178.682 176.117 -0.009 0.000 1.054 232 I CA 1.675 62.968 61.300 -0.011 0.000 1.311 232 I CB -0.582 37.421 38.000 0.005 0.000 1.024 232 I HN 0.422 nan 8.210 nan 0.000 0.402 233 A N -0.446 122.389 122.820 0.025 0.000 1.986 233 A HA -0.345 3.981 4.320 0.010 0.000 0.220 233 A C 2.089 179.767 177.584 0.157 0.000 1.171 233 A CA 2.358 54.447 52.037 0.086 0.000 0.640 233 A CB -1.090 17.993 19.000 0.138 0.000 0.811 233 A HN 0.630 nan 8.150 nan 0.000 0.451 234 H N -0.278 118.742 119.070 -0.083 0.000 2.389 234 H HA -0.000 4.562 4.556 0.010 0.000 0.299 234 H C 1.690 176.941 175.328 -0.129 0.000 1.081 234 H CA 1.887 57.825 56.048 -0.184 0.000 1.345 234 H CB -0.225 29.145 29.762 -0.653 0.000 1.393 234 H HN 0.460 nan 8.280 nan 0.000 0.520 235 I N 0.221 120.727 120.570 -0.107 0.000 2.286 235 I HA -0.240 3.936 4.170 0.010 0.000 0.248 235 I C 2.702 178.780 176.117 -0.065 0.000 1.115 235 I CA 0.933 62.215 61.300 -0.030 0.000 1.392 235 I CB -0.475 37.553 38.000 0.046 0.000 1.065 235 I HN 0.399 nan 8.210 nan 0.000 0.418 236 A N 0.805 123.573 122.820 -0.086 0.000 1.940 236 A HA -0.206 4.120 4.320 0.010 0.000 0.219 236 A C 2.046 179.439 177.584 -0.319 0.000 1.176 236 A CA 1.766 53.685 52.037 -0.196 0.000 0.631 236 A CB -0.842 18.012 19.000 -0.244 0.000 0.814 236 A HN 0.363 nan 8.150 nan 0.000 0.446 237 F N -0.655 119.163 119.950 -0.220 0.000 2.147 237 F HA -0.002 4.531 4.527 0.009 0.000 0.291 237 F C 2.128 177.790 175.800 -0.231 0.000 1.093 237 F CA 1.162 59.019 58.000 -0.239 0.000 1.263 237 F CB -0.808 38.012 39.000 -0.300 0.000 1.036 237 F HN 0.308 nan 8.300 nan 0.000 0.481 238 N N 0.856 119.479 118.700 -0.128 0.000 2.133 238 N HA -0.246 4.499 4.740 0.010 0.000 0.193 238 N C 1.694 177.199 175.510 -0.009 0.000 1.012 238 N CA 1.724 54.744 53.050 -0.050 0.000 0.871 238 N CB -0.335 38.198 38.487 0.077 0.000 1.011 238 N HN 0.278 nan 8.380 nan 0.000 0.435 239 I N -0.691 119.856 120.570 -0.038 0.000 2.406 239 I HA -0.121 4.055 4.170 0.010 0.000 0.249 239 I C 1.917 177.990 176.117 -0.074 0.000 1.122 239 I CA 0.251 61.522 61.300 -0.048 0.000 1.431 239 I CB -0.049 37.919 38.000 -0.054 0.000 1.087 239 I HN 0.244 nan 8.210 nan 0.000 0.424 240 L N -0.094 121.064 121.223 -0.109 0.000 2.083 240 L HA -0.177 4.168 4.340 0.010 0.000 0.209 240 L C 2.211 179.036 176.870 -0.074 0.000 1.083 240 L CA 1.758 56.524 54.840 -0.122 0.000 0.752 240 L CB -0.224 41.719 42.059 -0.194 0.000 0.899 240 L HN -0.009 nan 8.230 nan 0.000 0.433 241 V N -0.850 119.043 119.914 -0.036 0.000 2.379 241 V HA -0.172 3.953 4.120 0.010 0.000 0.243 241 V C 2.394 178.469 176.094 -0.032 0.000 1.035 241 V CA 1.522 63.828 62.300 0.010 0.000 1.035 241 V CB -0.365 31.498 31.823 0.068 0.000 0.673 241 V HN 0.519 nan 8.190 nan 0.000 0.457 242 E N -0.312 119.861 120.200 -0.045 0.000 2.331 242 E HA -0.218 4.137 4.350 0.010 0.000 0.199 242 E C 2.082 178.619 176.600 -0.106 0.000 1.008 242 E CA 1.513 57.866 56.400 -0.079 0.000 0.843 242 E CB 0.063 29.733 29.700 -0.050 0.000 0.761 242 E HN 0.555 nan 8.360 nan 0.000 0.507 243 T N 0.385 114.887 114.554 -0.087 0.000 2.770 243 T HA -0.008 4.348 4.350 0.010 0.000 0.258 243 T C 1.132 175.776 174.700 -0.093 0.000 1.039 243 T CA 0.532 62.583 62.100 -0.083 0.000 1.143 243 T CB -0.048 68.779 68.868 -0.069 0.000 0.866 243 T HN 0.161 nan 8.240 nan 0.000 0.428 244 N N 1.639 120.287 118.700 -0.087 0.000 2.652 244 N HA 0.215 4.960 4.740 0.010 0.000 0.259 244 N C -1.167 174.227 175.510 -0.193 0.000 1.240 244 N CA 0.112 53.116 53.050 -0.077 0.000 0.951 244 N CB 0.109 38.594 38.487 -0.004 0.000 1.281 244 N HN 0.161 nan 8.380 nan 0.000 0.507 245 L N 0.666 121.721 121.223 -0.279 0.000 2.666 245 L HA 0.354 4.700 4.340 0.010 0.000 0.259 245 L C -2.431 174.197 176.870 -0.404 0.000 0.919 245 L CA -1.422 53.103 54.840 -0.525 0.000 0.927 245 L CB 2.407 44.091 42.059 -0.625 0.000 1.423 245 L HN -0.042 nan 8.230 nan 0.000 0.426 246 P HA 0.222 nan 4.420 nan 0.000 0.277 246 P C -0.973 176.197 177.300 -0.217 0.000 1.271 246 P CA -0.521 62.438 63.100 -0.235 0.000 0.795 246 P CB 0.612 32.239 31.700 -0.121 0.000 1.101 247 K N 0.994 121.320 120.400 -0.122 0.000 2.278 247 K HA 0.121 4.446 4.320 0.010 0.000 0.237 247 K C 0.276 176.811 176.600 -0.107 0.000 1.229 247 K CA 0.114 56.333 56.287 -0.113 0.000 1.155 247 K CB -1.471 30.987 32.500 -0.070 0.000 1.590 247 K HN 0.527 nan 8.250 nan 0.000 0.290 248 T N -0.200 114.229 114.554 -0.207 0.000 2.891 248 T HA 0.019 4.375 4.350 0.010 0.000 0.296 248 T C -1.027 173.541 174.700 -0.220 0.000 1.025 248 T CA -0.819 61.069 62.100 -0.354 0.000 1.149 248 T CB 0.535 68.871 68.868 -0.886 0.000 1.007 248 T HN 0.236 nan 8.240 nan 0.000 0.528 249 P HA 0.132 nan 4.420 nan 0.000 0.249 249 P C -0.137 177.235 177.300 0.120 0.000 1.229 249 P CA 0.220 63.361 63.100 0.068 0.000 0.788 249 P CB -0.177 31.611 31.700 0.146 0.000 1.072 250 Y N -1.889 118.435 120.300 0.042 0.000 2.772 250 Y HA 0.788 5.344 4.550 0.010 0.000 0.324 250 Y C -0.053 175.889 175.900 0.070 0.000 1.169 250 Y CA -2.375 55.752 58.100 0.045 0.000 1.198 250 Y CB -0.013 38.476 38.460 0.049 0.000 1.402 250 Y HN -0.352 nan 8.280 nan 0.000 0.577 251 M N 2.268 122.009 119.600 0.236 0.000 2.268 251 M HA 0.422 4.907 4.480 0.010 0.000 0.344 251 M C -0.682 175.855 176.300 0.395 0.000 1.106 251 M CA -0.483 54.935 55.300 0.196 0.000 1.010 251 M CB 1.251 33.995 32.600 0.240 0.000 1.649 251 M HN 0.860 nan 8.290 nan 0.000 0.443 252 T N 2.489 117.213 114.554 0.283 0.000 2.813 252 T HA 0.123 4.479 4.350 0.010 0.000 0.297 252 T C 0.609 175.658 174.700 0.581 0.000 1.036 252 T CA -0.271 62.100 62.100 0.451 0.000 1.044 252 T CB 0.366 69.395 68.868 0.268 0.000 0.993 252 T HN 0.694 nan 8.240 nan 0.000 0.535 253 Y N 1.784 122.383 120.300 0.498 0.000 2.184 253 Y HA -0.065 4.491 4.550 0.010 0.000 0.290 253 Y C 2.648 178.548 175.900 -0.001 0.000 1.129 253 Y CA 2.062 60.156 58.100 -0.011 0.000 1.144 253 Y CB -1.037 37.581 38.460 0.263 0.000 0.995 253 Y HN 0.793 nan 8.280 nan 0.000 0.513 254 T N -2.218 112.394 114.554 0.096 0.000 3.055 254 T HA 0.067 4.423 4.350 0.010 0.000 0.265 254 T C 2.112 176.837 174.700 0.043 0.000 1.111 254 T CA 0.689 62.783 62.100 -0.010 0.000 1.118 254 T CB -0.847 68.149 68.868 0.212 0.000 0.909 254 T HN 0.420 nan 8.240 nan 0.000 0.501 255 G N 1.206 110.072 108.800 0.109 0.000 2.443 255 G HA2 0.134 4.100 3.960 0.010 0.000 0.219 255 G HA3 0.134 4.100 3.960 0.010 0.000 0.219 255 G C 1.677 176.645 174.900 0.113 0.000 1.131 255 G CA 0.592 45.756 45.100 0.107 0.000 0.775 255 G HN 0.645 nan 8.290 nan 0.000 0.547 256 A N 1.708 124.541 122.820 0.022 0.000 1.825 256 A HA 0.034 4.360 4.320 0.010 0.000 0.214 256 A C 2.430 180.023 177.584 0.015 0.000 1.206 256 A CA 1.566 53.608 52.037 0.008 0.000 0.609 256 A CB -0.644 18.232 19.000 -0.207 0.000 0.851 256 A HN 0.674 nan 8.150 nan 0.000 0.445 257 I N -2.018 118.423 120.570 -0.215 0.000 2.264 257 I HA -0.200 3.976 4.170 0.010 0.000 0.248 257 I C 2.266 178.387 176.117 0.007 0.000 1.111 257 I CA 1.969 63.160 61.300 -0.182 0.000 1.382 257 I CB -0.365 37.426 38.000 -0.348 0.000 1.060 257 I HN 0.331 nan 8.210 nan 0.000 0.418 258 I N 0.255 120.870 120.570 0.075 0.000 2.335 258 I HA -0.289 3.887 4.170 0.010 0.000 0.251 258 I C 2.335 178.706 176.117 0.424 0.000 1.129 258 I CA 1.650 63.082 61.300 0.221 0.000 1.402 258 I CB -0.068 38.038 38.000 0.176 0.000 1.069 258 I HN 0.393 nan 8.210 nan 0.000 0.424 259 F N 0.204 120.293 119.950 0.231 0.000 2.317 259 F HA -0.076 4.457 4.527 0.011 0.000 0.293 259 F C 2.243 178.192 175.800 0.249 0.000 1.085 259 F CA 0.845 59.027 58.000 0.302 0.000 1.390 259 F CB -0.159 38.922 39.000 0.135 0.000 1.077 259 F HN -0.080 nan 8.300 nan 0.000 0.517 260 M N 0.188 119.895 119.600 0.179 0.000 2.149 260 M HA -0.196 4.290 4.480 0.010 0.000 0.261 260 M C 1.815 178.144 176.300 0.048 0.000 1.064 260 M CA 1.689 57.037 55.300 0.080 0.000 1.102 260 M CB -0.404 32.223 32.600 0.046 0.000 1.369 260 M HN 0.192 nan 8.290 nan 0.000 0.408 261 I N 0.352 120.925 120.570 0.006 0.000 2.127 261 I HA -0.295 3.881 4.170 0.010 0.000 0.241 261 I C 2.190 178.286 176.117 -0.036 0.000 1.075 261 I CA 1.553 62.808 61.300 -0.076 0.000 1.334 261 I CB -1.982 35.869 38.000 -0.248 0.000 1.040 261 I HN 0.301 nan 8.210 nan 0.000 0.405 262 Y N 0.390 120.564 120.300 -0.211 0.000 2.173 262 Y HA -0.295 4.261 4.550 0.009 0.000 0.282 262 Y C 2.397 178.290 175.900 -0.012 0.000 1.192 262 Y CA 1.262 59.240 58.100 -0.203 0.000 1.176 262 Y CB -0.527 37.752 38.460 -0.301 0.000 0.969 262 Y HN 0.101 nan 8.280 nan 0.000 0.519 263 L N -1.783 119.525 121.223 0.141 0.000 2.017 263 L HA -0.206 4.140 4.340 0.010 0.000 0.208 263 L C 2.068 179.132 176.870 0.323 0.000 1.073 263 L CA 1.580 56.544 54.840 0.207 0.000 0.745 263 L CB -1.747 40.412 42.059 0.167 0.000 0.894 263 L HN 0.144 nan 8.230 nan 0.000 0.432 264 F N -1.762 118.246 119.950 0.097 0.000 2.408 264 F HA -0.202 4.330 4.527 0.009 0.000 0.300 264 F C 2.215 178.074 175.800 0.099 0.000 1.090 264 F CA 0.723 58.750 58.000 0.044 0.000 1.427 264 F CB -0.857 38.182 39.000 0.066 0.000 1.070 264 F HN 0.080 nan 8.300 nan 0.000 0.549 265 Y N -2.806 117.613 120.300 0.199 0.000 2.448 265 Y HA -0.060 4.496 4.550 0.009 0.000 0.289 265 Y C 2.184 178.227 175.900 0.238 0.000 1.114 265 Y CA 0.493 58.682 58.100 0.147 0.000 1.235 265 Y CB -0.490 37.977 38.460 0.011 0.000 1.045 265 Y HN 0.004 nan 8.280 nan 0.000 0.554 266 F N 0.150 120.252 119.950 0.253 0.000 2.053 266 F HA -0.156 4.378 4.527 0.012 0.000 0.292 266 F C 2.489 178.402 175.800 0.189 0.000 1.125 266 F CA 1.631 59.742 58.000 0.185 0.000 1.193 266 F CB -0.884 38.193 39.000 0.128 0.000 0.996 266 F HN -0.128 nan 8.300 nan 0.000 0.470 267 V N -0.424 119.648 119.914 0.264 0.000 2.568 267 V HA -0.149 3.976 4.120 0.010 0.000 0.253 267 V C 2.230 178.584 176.094 0.433 0.000 1.072 267 V CA 1.514 63.944 62.300 0.217 0.000 1.084 267 V CB -1.970 29.930 31.823 0.128 0.000 0.676 267 V HN 0.379 nan 8.190 nan 0.000 0.469 268 A N 0.526 123.672 122.820 0.544 0.000 1.845 268 A HA -0.100 4.226 4.320 0.010 0.000 0.215 268 A C 2.415 180.208 177.584 0.347 0.000 1.195 268 A CA 2.249 54.695 52.037 0.682 0.000 0.616 268 A CB -1.114 18.212 19.000 0.543 0.000 0.832 268 A HN 0.448 nan 8.150 nan 0.000 0.443 269 V N 0.398 120.431 119.914 0.198 0.000 2.380 269 V HA -0.260 3.866 4.120 0.010 0.000 0.251 269 V C 2.445 178.564 176.094 0.041 0.000 1.063 269 V CA 1.779 64.132 62.300 0.088 0.000 1.055 269 V CB -0.629 31.211 31.823 0.029 0.000 0.657 269 V HN 0.511 nan 8.190 nan 0.000 0.455 270 I N -0.159 120.394 120.570 -0.028 0.000 2.127 270 I HA -0.201 3.975 4.170 0.010 0.000 0.241 270 I C 2.610 178.761 176.117 0.058 0.000 1.075 270 I CA 1.721 62.996 61.300 -0.040 0.000 1.334 270 I CB -1.117 36.844 38.000 -0.065 0.000 1.040 270 I HN 0.459 nan 8.210 nan 0.000 0.405 271 E N 1.030 121.296 120.200 0.109 0.000 2.023 271 E HA -0.202 4.153 4.350 0.010 0.000 0.196 271 E C 2.309 178.975 176.600 0.110 0.000 1.003 271 E CA 2.545 58.981 56.400 0.060 0.000 0.809 271 E CB -0.366 29.311 29.700 -0.038 0.000 0.755 271 E HN 0.341 nan 8.360 nan 0.000 0.449 272 V N -0.177 119.853 119.914 0.193 0.000 2.453 272 V HA -0.230 3.895 4.120 0.010 0.000 0.252 272 V C 2.262 178.541 176.094 0.308 0.000 1.068 272 V CA 2.564 65.009 62.300 0.243 0.000 1.070 272 V CB -1.297 30.661 31.823 0.224 0.000 0.664 272 V HN 0.153 nan 8.190 nan 0.000 0.461 273 T N -0.191 114.522 114.554 0.264 0.000 2.777 273 T HA -0.078 4.278 4.350 0.010 0.000 0.266 273 T C 1.941 176.718 174.700 0.127 0.000 1.040 273 T CA 1.761 64.004 62.100 0.238 0.000 1.141 273 T CB -0.125 68.834 68.868 0.153 0.000 0.868 273 T HN 0.355 nan 8.240 nan 0.000 0.444 274 V N 1.566 121.540 119.914 0.101 0.000 2.307 274 V HA -0.082 4.044 4.120 0.010 0.000 0.245 274 V C 2.330 178.463 176.094 0.064 0.000 1.045 274 V CA 1.438 63.786 62.300 0.080 0.000 1.024 274 V CB -0.463 31.385 31.823 0.043 0.000 0.651 274 V HN 0.497 nan 8.190 nan 0.000 0.449 275 Q N -1.238 118.593 119.800 0.053 0.000 2.594 275 Q HA -0.224 4.122 4.340 0.010 0.000 0.215 275 Q C 1.193 177.239 176.000 0.077 0.000 0.962 275 Q CA 1.302 57.126 55.803 0.035 0.000 1.003 275 Q CB -0.147 28.611 28.738 0.032 0.000 1.000 275 Q HN 0.877 nan 8.270 nan 0.000 0.571 276 H N -1.952 117.083 119.070 -0.059 0.000 1.837 276 H HA 0.017 4.576 4.556 0.006 0.000 0.168 276 H C 0.155 175.436 175.328 -0.078 0.000 0.966 276 H CA -0.012 55.952 56.048 -0.140 0.000 1.037 276 H CB -0.120 29.397 29.762 -0.409 0.000 1.008 276 H HN 0.255 nan 8.280 nan 0.000 0.340 277 Y N 0.855 121.118 120.300 -0.061 0.000 2.506 277 Y HA 0.162 4.717 4.550 0.009 0.000 0.335 277 Y C 0.362 176.210 175.900 -0.087 0.000 1.218 277 Y CA 0.426 58.476 58.100 -0.084 0.000 1.260 277 Y CB 0.078 38.516 38.460 -0.035 0.000 1.085 277 Y HN 0.297 nan 8.280 nan 0.000 0.495 278 L N 0.009 121.167 121.223 -0.109 0.000 3.519 278 L HA 0.277 4.623 4.340 0.010 0.000 0.323 278 L C 0.531 177.312 176.870 -0.148 0.000 1.289 278 L CA 0.143 54.901 54.840 -0.136 0.000 1.039 278 L CB 0.255 42.278 42.059 -0.061 0.000 1.438 278 L HN 0.009 nan 8.230 nan 0.000 0.619 279 K N -1.614 118.668 120.400 -0.197 0.000 2.588 279 K HA 0.168 4.494 4.320 0.010 0.000 0.216 279 K C 1.161 177.610 176.600 -0.252 0.000 1.382 279 K CA 0.958 57.131 56.287 -0.190 0.000 1.008 279 K CB 0.889 33.298 32.500 -0.150 0.000 1.138 279 K HN 0.172 nan 8.250 nan 0.000 0.619 280 V N -1.342 118.376 119.914 -0.326 0.000 2.949 280 V HA 0.230 4.356 4.120 0.010 0.000 0.245 280 V C 0.376 176.314 176.094 -0.261 0.000 1.086 280 V CA 0.037 62.158 62.300 -0.300 0.000 1.097 280 V CB 0.057 31.682 31.823 -0.331 0.000 0.762 280 V HN 0.010 nan 8.190 nan 0.000 0.470 281 E N 2.125 122.126 120.200 -0.332 0.000 2.324 281 E HA 0.209 4.565 4.350 0.010 0.000 0.271 281 E C -0.034 176.443 176.600 -0.206 0.000 1.028 281 E CA 0.107 56.325 56.400 -0.302 0.000 0.890 281 E CB 1.294 30.758 29.700 -0.394 0.000 1.004 281 E HN 0.360 nan 8.360 nan 0.000 0.431 282 S N 3.222 118.828 115.700 -0.156 0.000 4.027 282 S HA -0.053 4.423 4.470 0.010 0.000 0.188 282 S C 0.579 175.115 174.600 -0.108 0.000 1.230 282 S CA 0.396 58.525 58.200 -0.119 0.000 0.920 282 S CB -0.380 62.764 63.200 -0.093 0.000 1.577 282 S HN 0.377 nan 8.310 nan 0.000 0.445 283 Q N 1.644 121.374 119.800 -0.116 0.000 2.632 283 Q HA 0.220 4.566 4.340 0.010 0.000 0.352 283 Q C -2.470 173.474 176.000 -0.093 0.000 0.821 283 Q CA -1.421 54.323 55.803 -0.098 0.000 1.060 283 Q CB 0.659 29.336 28.738 -0.102 0.000 1.429 283 Q HN 0.228 nan 8.270 nan 0.000 0.391 284 P HA -0.002 nan 4.420 nan 0.000 0.239 284 P C 0.888 178.144 177.300 -0.074 0.000 1.184 284 P CA 0.826 63.878 63.100 -0.080 0.000 0.760 284 P CB 0.207 31.865 31.700 -0.071 0.000 0.884 285 A N 0.253 123.031 122.820 -0.070 0.000 1.892 285 A HA -0.258 4.068 4.320 0.010 0.000 0.218 285 A C 2.379 179.919 177.584 -0.073 0.000 1.188 285 A CA 1.977 53.974 52.037 -0.066 0.000 0.631 285 A CB -0.897 18.067 19.000 -0.060 0.000 0.822 285 A HN 0.057 nan 8.150 nan 0.000 0.447 286 R N -0.927 119.527 120.500 -0.076 0.000 2.100 286 R HA 0.237 4.583 4.340 0.010 0.000 0.220 286 R C 2.325 178.570 176.300 -0.093 0.000 1.091 286 R CA 1.256 57.308 56.100 -0.080 0.000 0.986 286 R CB -0.654 29.602 30.300 -0.073 0.000 0.888 286 R HN 0.453 nan 8.270 nan 0.000 0.444 287 A N 0.665 123.431 122.820 -0.090 0.000 1.848 287 A HA -0.171 4.155 4.320 0.010 0.000 0.217 287 A C 2.056 179.572 177.584 -0.114 0.000 1.220 287 A CA 2.041 54.023 52.037 -0.092 0.000 0.645 287 A CB -1.359 17.594 19.000 -0.079 0.000 0.842 287 A HN 0.403 nan 8.150 nan 0.000 0.451 288 A N -1.220 121.536 122.820 -0.107 0.000 2.258 288 A HA 0.272 4.597 4.320 0.010 0.000 0.206 288 A C 1.964 179.461 177.584 -0.145 0.000 1.222 288 A CA 1.391 53.351 52.037 -0.128 0.000 0.822 288 A CB -0.585 18.354 19.000 -0.102 0.000 0.804 288 A HN 0.506 nan 8.150 nan 0.000 0.483 289 S N -0.645 114.972 115.700 -0.138 0.000 2.384 289 S HA 0.072 4.547 4.470 0.010 0.000 0.217 289 S C 1.818 176.310 174.600 -0.181 0.000 1.041 289 S CA 0.617 58.732 58.200 -0.140 0.000 0.948 289 S CB -0.303 62.832 63.200 -0.109 0.000 0.872 289 S HN 0.504 nan 8.310 nan 0.000 0.512 290 I N 1.582 122.045 120.570 -0.179 0.000 2.076 290 I HA -0.223 3.952 4.170 0.010 0.000 0.237 290 I C 2.493 178.402 176.117 -0.346 0.000 1.059 290 I CA 1.726 62.889 61.300 -0.227 0.000 1.317 290 I CB -0.864 37.026 38.000 -0.184 0.000 1.037 290 I HN 0.340 nan 8.210 nan 0.000 0.398 291 T N 0.388 114.746 114.554 -0.327 0.000 2.685 291 T HA -0.256 4.099 4.350 0.010 0.000 0.268 291 T C 2.072 176.450 174.700 -0.537 0.000 1.034 291 T CA 1.273 63.117 62.100 -0.427 0.000 1.149 291 T CB -0.319 68.394 68.868 -0.259 0.000 0.860 291 T HN 0.172 nan 8.240 nan 0.000 0.449 292 R N 0.964 121.220 120.500 -0.406 0.000 2.096 292 R HA 0.072 4.418 4.340 0.010 0.000 0.235 292 R C 2.519 178.574 176.300 -0.408 0.000 1.127 292 R CA 1.561 57.420 56.100 -0.401 0.000 0.968 292 R CB -0.958 29.185 30.300 -0.262 0.000 0.861 292 R HN 0.485 nan 8.270 nan 0.000 0.440 293 A N -0.329 122.264 122.820 -0.378 0.000 1.843 293 A HA -0.066 4.260 4.320 0.010 0.000 0.213 293 A C 2.319 179.638 177.584 -0.442 0.000 1.202 293 A CA 1.525 53.364 52.037 -0.330 0.000 0.607 293 A CB -0.724 18.123 19.000 -0.254 0.000 0.847 293 A HN 0.321 nan 8.150 nan 0.000 0.445 294 S N 0.038 115.331 115.700 -0.677 0.000 2.389 294 S HA -0.289 4.187 4.470 0.010 0.000 0.231 294 S C 1.922 175.961 174.600 -0.936 0.000 1.052 294 S CA 1.839 59.386 58.200 -1.089 0.000 1.053 294 S CB -0.493 61.503 63.200 -2.006 0.000 0.886 294 S HN 0.590 nan 8.310 nan 0.000 0.456 295 R N -0.049 119.948 120.500 -0.837 0.000 2.244 295 R HA -0.134 4.211 4.340 0.010 0.000 0.252 295 R C 1.510 177.713 176.300 -0.163 0.000 1.177 295 R CA 1.235 57.055 56.100 -0.466 0.000 1.004 295 R CB -0.297 29.535 30.300 -0.779 0.000 0.873 295 R HN 0.380 nan 8.270 nan 0.000 0.469 296 I N -1.282 119.164 120.570 -0.206 0.000 3.366 296 I HA 0.083 4.259 4.170 0.010 0.000 0.267 296 I C 2.343 178.431 176.117 -0.049 0.000 1.149 296 I CA 0.659 61.905 61.300 -0.090 0.000 1.436 296 I CB -1.348 36.605 38.000 -0.078 0.000 1.379 296 I HN 0.023 nan 8.210 nan 0.000 0.460 297 A N 1.445 124.228 122.820 -0.062 0.000 1.881 297 A HA -0.276 4.050 4.320 0.010 0.000 0.219 297 A C 2.332 180.027 177.584 0.185 0.000 1.215 297 A CA 1.990 54.060 52.037 0.056 0.000 0.648 297 A CB -1.366 17.674 19.000 0.066 0.000 0.832 297 A HN 0.336 nan 8.150 nan 0.000 0.455 298 F N 0.112 119.950 119.950 -0.186 0.000 2.025 298 F HA -0.168 4.366 4.527 0.012 0.000 0.297 298 F C -0.066 175.691 175.800 -0.072 0.000 1.132 298 F CA 1.811 59.699 58.000 -0.187 0.000 1.191 298 F CB -1.264 37.510 39.000 -0.377 0.000 0.963 298 F HN 0.208 nan 8.300 nan 0.000 0.481 299 P HA -0.140 nan 4.420 nan 0.000 0.218 299 P C 1.660 179.129 177.300 0.280 0.000 1.148 299 P CA 1.195 64.337 63.100 0.071 0.000 0.822 299 P CB -0.019 31.639 31.700 -0.069 0.000 0.784 300 V N -0.479 119.549 119.914 0.190 0.000 2.239 300 V HA -0.190 3.936 4.120 0.010 0.000 0.242 300 V C 2.452 178.691 176.094 0.243 0.000 1.038 300 V CA 1.674 64.082 62.300 0.180 0.000 1.002 300 V CB -1.241 30.644 31.823 0.103 0.000 0.641 300 V HN -0.084 nan 8.190 nan 0.000 0.449 301 V N -0.163 119.900 119.914 0.248 0.000 2.313 301 V HA -0.358 3.768 4.120 0.010 0.000 0.253 301 V C 2.112 178.493 176.094 0.479 0.000 1.070 301 V CA 2.769 65.235 62.300 0.276 0.000 1.057 301 V CB -0.865 31.051 31.823 0.155 0.000 0.653 301 V HN 0.554 nan 8.190 nan 0.000 0.450 302 F N 0.278 120.559 119.950 0.550 0.000 2.000 302 F HA -0.193 4.340 4.527 0.011 0.000 0.295 302 F C 2.241 178.148 175.800 0.178 0.000 1.159 302 F CA 2.147 60.371 58.000 0.372 0.000 1.171 302 F CB -0.576 38.673 39.000 0.414 0.000 0.971 302 F HN 0.064 nan 8.300 nan 0.000 0.479 303 L N -0.174 121.270 121.223 0.369 0.000 2.129 303 L HA -0.230 4.116 4.340 0.010 0.000 0.212 303 L C 2.178 179.077 176.870 0.047 0.000 1.087 303 L CA 1.344 56.285 54.840 0.169 0.000 0.757 303 L CB -0.510 41.695 42.059 0.243 0.000 0.896 303 L HN 0.387 nan 8.230 nan 0.000 0.434 304 L N -0.228 121.051 121.223 0.094 0.000 2.027 304 L HA -0.113 4.233 4.340 0.010 0.000 0.206 304 L C 2.638 179.524 176.870 0.027 0.000 1.074 304 L CA 1.935 56.813 54.840 0.063 0.000 0.745 304 L CB -0.663 41.451 42.059 0.092 0.000 0.898 304 L HN 0.296 nan 8.230 nan 0.000 0.433 305 A N -0.940 121.894 122.820 0.024 0.000 1.969 305 A HA -0.210 4.115 4.320 0.010 0.000 0.218 305 A C 2.039 179.560 177.584 -0.105 0.000 1.169 305 A CA 1.960 53.994 52.037 -0.005 0.000 0.635 305 A CB -0.786 18.250 19.000 0.059 0.000 0.810 305 A HN 0.566 nan 8.150 nan 0.000 0.445 306 N N -0.257 118.297 118.700 -0.244 0.000 2.171 306 N HA -0.018 4.728 4.740 0.010 0.000 0.184 306 N C 1.481 176.963 175.510 -0.046 0.000 1.021 306 N CA 1.265 54.184 53.050 -0.219 0.000 0.854 306 N CB -0.316 37.966 38.487 -0.341 0.000 0.994 306 N HN 0.496 nan 8.380 nan 0.000 0.426 307 I N 0.441 120.999 120.570 -0.020 0.000 2.163 307 I HA -0.260 3.915 4.170 0.010 0.000 0.243 307 I C 1.499 177.678 176.117 0.103 0.000 1.085 307 I CA 0.732 62.056 61.300 0.039 0.000 1.347 307 I CB -0.180 37.831 38.000 0.019 0.000 1.044 307 I HN 0.141 nan 8.210 nan 0.000 0.408 308 I N -0.217 120.398 120.570 0.075 0.000 2.127 308 I HA -0.281 3.895 4.170 0.010 0.000 0.241 308 I C 2.423 178.674 176.117 0.223 0.000 1.075 308 I CA 1.640 63.012 61.300 0.121 0.000 1.334 308 I CB -1.327 36.724 38.000 0.084 0.000 1.040 308 I HN 0.195 nan 8.210 nan 0.000 0.405 309 L N 0.927 122.244 121.223 0.156 0.000 1.973 309 L HA -0.093 4.253 4.340 0.010 0.000 0.208 309 L C 2.640 179.698 176.870 0.313 0.000 1.073 309 L CA 2.274 57.226 54.840 0.186 0.000 0.746 309 L CB -1.186 40.883 42.059 0.017 0.000 0.891 309 L HN 0.236 nan 8.230 nan 0.000 0.433 310 A N -0.822 122.161 122.820 0.271 0.000 1.884 310 A HA -0.358 3.968 4.320 0.010 0.000 0.219 310 A C 2.344 180.108 177.584 0.300 0.000 1.197 310 A CA 2.399 54.596 52.037 0.266 0.000 0.637 310 A CB -1.423 17.599 19.000 0.037 0.000 0.827 310 A HN 0.556 nan 8.150 nan 0.000 0.450 311 F N 0.049 120.091 119.950 0.154 0.000 2.069 311 F HA -0.200 4.332 4.527 0.009 0.000 0.298 311 F C 1.839 177.803 175.800 0.275 0.000 1.113 311 F CA 1.977 60.080 58.000 0.171 0.000 1.214 311 F CB -0.433 38.635 39.000 0.112 0.000 0.978 311 F HN 0.183 nan 8.300 nan 0.000 0.474 312 L N -0.450 121.019 121.223 0.410 0.000 2.137 312 L HA -0.264 4.082 4.340 0.010 0.000 0.213 312 L C 1.855 178.918 176.870 0.321 0.000 1.085 312 L CA 1.869 56.903 54.840 0.324 0.000 0.760 312 L CB -1.120 41.211 42.059 0.453 0.000 0.893 312 L HN 0.223 nan 8.230 nan 0.000 0.434 313 F N -2.726 117.337 119.950 0.189 0.000 2.298 313 F HA 0.039 4.572 4.527 0.010 0.000 0.282 313 F C 2.008 177.826 175.800 0.030 0.000 1.045 313 F CA 0.861 58.968 58.000 0.178 0.000 1.280 313 F CB -0.695 38.509 39.000 0.339 0.000 1.114 313 F HN -0.083 nan 8.300 nan 0.000 0.546 314 F N -0.255 119.725 119.950 0.050 0.000 2.220 314 F HA 0.198 4.731 4.527 0.010 0.000 0.290 314 F C 2.571 178.287 175.800 -0.140 0.000 1.080 314 F CA 0.920 58.873 58.000 -0.079 0.000 1.318 314 F CB -1.505 37.403 39.000 -0.154 0.000 1.063 314 F HN -0.075 nan 8.300 nan 0.000 0.498 315 G N -1.270 107.510 108.800 -0.033 0.000 2.882 315 G HA2 -0.011 3.954 3.960 0.010 0.000 0.206 315 G HA3 -0.011 3.954 3.960 0.010 0.000 0.206 315 G C -0.082 174.584 174.900 -0.390 0.000 1.155 315 G CA 0.341 45.278 45.100 -0.271 0.000 0.800 315 G HN 0.227 nan 8.290 nan 0.000 0.524 316 F N 0.000 119.707 119.950 -0.405 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.830 58.000 -0.284 0.000 1.383 316 F CB 0.000 38.828 39.000 -0.286 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574