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 3ehz_1_B 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 0.000 177.176 177.300 -0.206 0.000 1.155 7 P CA 0.000 63.127 63.100 0.044 0.000 0.800 7 P CB 0.000 31.744 31.700 0.073 0.000 0.726 8 P HA 0.252 nan 4.420 nan 0.000 0.278 8 P C -2.365 174.444 177.300 -0.817 0.000 1.238 8 P CA -1.671 60.660 63.100 -1.281 0.000 0.794 8 P CB -0.013 31.263 31.700 -0.706 0.000 0.955 9 P HA 0.108 nan 4.420 nan 0.000 0.261 9 P C 0.245 177.373 177.300 -0.288 0.000 1.203 9 P CA 0.389 63.235 63.100 -0.423 0.000 0.767 9 P CB 0.147 31.665 31.700 -0.304 0.000 0.785 10 I N 2.533 122.989 120.570 -0.190 0.000 2.618 10 I HA 0.278 4.454 4.170 0.010 0.000 0.284 10 I C 0.942 176.999 176.117 -0.099 0.000 1.146 10 I CA 0.314 61.535 61.300 -0.133 0.000 1.425 10 I CB 0.219 38.162 38.000 -0.096 0.000 1.383 10 I HN 0.392 nan 8.210 nan 0.000 0.562 11 A N 4.880 127.648 122.820 -0.086 0.000 2.587 11 A HA 0.465 4.791 4.320 0.010 0.000 0.293 11 A C -0.164 177.391 177.584 -0.048 0.000 1.087 11 A CA -0.706 51.294 52.037 -0.063 0.000 0.692 11 A CB 1.323 20.283 19.000 -0.067 0.000 1.291 11 A HN 0.702 nan 8.150 nan 0.000 0.407 12 D N 0.138 120.517 120.400 -0.036 0.000 2.346 12 D HA 0.146 4.792 4.640 0.010 0.000 0.206 12 D C 0.189 176.473 176.300 -0.026 0.000 1.001 12 D CA 0.911 54.894 54.000 -0.029 0.000 0.871 12 D CB 0.709 41.495 40.800 -0.023 0.000 0.943 12 D HN 0.508 nan 8.370 nan 0.000 0.518 13 E N -0.539 119.646 120.200 -0.025 0.000 2.368 13 E HA 0.347 4.703 4.350 0.010 0.000 0.257 13 E C -2.609 173.979 176.600 -0.020 0.000 1.022 13 E CA -1.641 54.746 56.400 -0.021 0.000 0.886 13 E CB 0.076 29.767 29.700 -0.015 0.000 1.740 13 E HN -0.253 nan 8.360 nan 0.000 0.456 14 P HA 0.029 nan 4.420 nan 0.000 0.260 14 P C -0.410 176.892 177.300 0.003 0.000 1.185 14 P CA -0.036 63.060 63.100 -0.008 0.000 0.763 14 P CB 0.031 31.727 31.700 -0.005 0.000 0.776 15 L N 4.826 126.052 121.223 0.006 0.000 2.361 15 L HA 0.212 4.558 4.340 0.010 0.000 0.278 15 L C 0.037 176.941 176.870 0.057 0.000 1.113 15 L CA 0.691 55.550 54.840 0.033 0.000 0.849 15 L CB 0.063 42.133 42.059 0.019 0.000 1.155 15 L HN 0.216 nan 8.230 nan 0.000 0.452 16 T N 5.455 120.058 114.554 0.081 0.000 2.728 16 T HA 0.415 4.771 4.350 0.010 0.000 0.296 16 T C -0.289 174.499 174.700 0.147 0.000 0.940 16 T CA -0.295 61.858 62.100 0.088 0.000 1.013 16 T CB 0.341 69.250 68.868 0.069 0.000 0.912 16 T HN 0.407 nan 8.240 nan 0.000 0.484 17 V N 5.843 125.828 119.914 0.119 0.000 2.439 17 V HA 0.367 4.492 4.120 0.010 0.000 0.282 17 V C 0.376 176.554 176.094 0.139 0.000 1.039 17 V CA -1.017 61.375 62.300 0.153 0.000 0.913 17 V CB 1.214 33.056 31.823 0.032 0.000 0.983 17 V HN 0.738 nan 8.190 nan 0.000 0.460 18 N N 3.163 121.975 118.700 0.187 0.000 2.501 18 N HA 0.326 5.072 4.740 0.010 0.000 0.245 18 N C 0.117 175.728 175.510 0.168 0.000 0.974 18 N CA -0.166 52.975 53.050 0.152 0.000 0.941 18 N CB 1.930 40.500 38.487 0.139 0.000 1.122 18 N HN 0.893 nan 8.380 nan 0.000 0.507 19 T N -0.987 113.662 114.554 0.157 0.000 2.902 19 T HA 0.826 5.181 4.350 0.010 0.000 0.280 19 T C 0.475 175.318 174.700 0.237 0.000 0.992 19 T CA -0.861 61.350 62.100 0.185 0.000 1.015 19 T CB 1.923 70.897 68.868 0.178 0.000 1.044 19 T HN 0.379 nan 8.240 nan 0.000 0.520 20 G N 0.890 109.840 108.800 0.250 0.000 2.617 20 G HA2 0.505 4.470 3.960 0.010 0.000 0.305 20 G HA3 0.505 4.470 3.960 0.010 0.000 0.305 20 G C -1.299 173.757 174.900 0.260 0.000 1.436 20 G CA -0.923 44.356 45.100 0.299 0.000 1.036 20 G HN 0.884 nan 8.290 nan 0.000 0.589 21 I N 1.517 122.234 120.570 0.245 0.000 2.441 21 I HA 0.417 4.593 4.170 0.010 0.000 0.295 21 I C -1.096 175.357 176.117 0.559 0.000 0.994 21 I CA -1.085 60.416 61.300 0.335 0.000 1.144 21 I CB 2.282 40.367 38.000 0.140 0.000 1.314 21 I HN 0.559 nan 8.210 nan 0.000 0.445 22 Y N 6.821 127.358 120.300 0.396 0.000 2.447 22 Y HA 0.474 5.030 4.550 0.010 0.000 0.325 22 Y C -0.635 175.349 175.900 0.140 0.000 0.976 22 Y CA -0.698 57.597 58.100 0.325 0.000 1.280 22 Y CB 0.884 39.556 38.460 0.353 0.000 1.104 22 Y HN 0.396 nan 8.280 nan 0.000 0.486 23 L N 7.432 128.511 121.223 -0.240 0.000 2.513 23 L HA 0.050 4.396 4.340 0.010 0.000 0.272 23 L C 0.624 177.247 176.870 -0.413 0.000 1.187 23 L CA 0.697 55.327 54.840 -0.349 0.000 0.895 23 L CB 0.562 42.350 42.059 -0.452 0.000 1.147 23 L HN 0.792 nan 8.230 nan 0.000 0.483 24 I N 0.419 120.827 120.570 -0.271 0.000 3.300 24 I HA 0.137 4.313 4.170 0.010 0.000 0.279 24 I C 0.484 176.533 176.117 -0.114 0.000 1.172 24 I CA 0.475 61.662 61.300 -0.189 0.000 1.431 24 I CB 0.418 38.279 38.000 -0.232 0.000 1.240 24 I HN 0.546 nan 8.210 nan 0.000 0.453 25 E N 0.089 120.239 120.200 -0.084 0.000 2.314 25 E HA 0.431 4.787 4.350 0.010 0.000 0.272 25 E C -1.693 174.965 176.600 0.097 0.000 0.884 25 E CA -0.388 56.049 56.400 0.061 0.000 0.753 25 E CB 2.794 32.571 29.700 0.128 0.000 1.213 25 E HN -0.029 nan 8.360 nan 0.000 0.432 26 C N 2.717 122.116 119.300 0.166 0.000 2.563 26 C HA 0.862 5.328 4.460 0.010 0.000 0.314 26 C C -1.189 173.943 174.990 0.236 0.000 1.199 26 C CA -0.575 58.493 59.018 0.083 0.000 1.564 26 C CB 0.027 27.764 27.740 -0.005 0.000 2.173 26 C HN 0.783 nan 8.230 nan 0.000 0.485 27 Y N -1.025 119.281 120.300 0.010 0.000 2.774 27 Y HA 0.557 5.112 4.550 0.010 0.000 0.346 27 Y C 0.064 175.965 175.900 0.002 0.000 1.222 27 Y CA -0.763 57.319 58.100 -0.031 0.000 1.088 27 Y CB 0.142 38.566 38.460 -0.061 0.000 1.354 27 Y HN 0.551 nan 8.280 nan 0.000 0.455 28 S N 0.711 116.501 115.700 0.149 0.000 3.608 28 S HA -0.224 4.252 4.470 0.010 0.000 0.382 28 S C -0.499 174.134 174.600 0.055 0.000 0.945 28 S CA 0.783 59.043 58.200 0.101 0.000 1.256 28 S CB -1.186 62.095 63.200 0.136 0.000 0.913 28 S HN 0.796 nan 8.310 nan 0.000 0.518 29 L N 2.113 123.376 121.223 0.066 0.000 2.433 29 L HA 0.214 4.560 4.340 0.010 0.000 0.284 29 L C 0.194 177.149 176.870 0.141 0.000 1.120 29 L CA -0.110 54.761 54.840 0.052 0.000 0.879 29 L CB 0.334 42.300 42.059 -0.155 0.000 1.232 29 L HN 0.164 nan 8.230 nan 0.000 0.454 30 D N 4.131 124.605 120.400 0.123 0.000 2.411 30 D HA 0.018 4.664 4.640 0.010 0.000 0.225 30 D C 0.576 176.982 176.300 0.177 0.000 1.156 30 D CA -0.067 54.013 54.000 0.134 0.000 0.874 30 D CB 1.005 41.857 40.800 0.086 0.000 1.034 30 D HN 0.615 nan 8.370 nan 0.000 0.502 31 D N 2.787 123.332 120.400 0.242 0.000 2.097 31 D HA -0.149 4.496 4.640 0.010 0.000 0.195 31 D C 1.690 178.110 176.300 0.200 0.000 0.989 31 D CA 0.780 54.985 54.000 0.343 0.000 0.827 31 D CB 0.577 41.614 40.800 0.395 0.000 0.966 31 D HN 0.375 nan 8.370 nan 0.000 0.456 32 K N 0.895 121.336 120.400 0.069 0.000 2.020 32 K HA -0.129 4.197 4.320 0.010 0.000 0.212 32 K C 2.098 178.723 176.600 0.042 0.000 1.050 32 K CA 1.035 57.321 56.287 -0.002 0.000 0.929 32 K CB -0.372 32.121 32.500 -0.012 0.000 0.714 32 K HN 0.050 nan 8.250 nan 0.000 0.443 33 A N 0.589 123.449 122.820 0.066 0.000 1.929 33 A HA -0.103 4.223 4.320 0.010 0.000 0.216 33 A C 0.242 177.881 177.584 0.091 0.000 1.176 33 A CA 0.945 53.019 52.037 0.062 0.000 0.628 33 A CB -0.035 18.994 19.000 0.048 0.000 0.816 33 A HN 0.482 nan 8.150 nan 0.000 0.444 34 E N -0.258 120.023 120.200 0.135 0.000 2.386 34 E HA -0.124 4.232 4.350 0.010 0.000 0.263 34 E C -0.307 176.366 176.600 0.120 0.000 1.080 34 E CA 0.639 57.132 56.400 0.155 0.000 0.761 34 E CB -2.456 27.343 29.700 0.165 0.000 1.311 34 E HN 0.837 nan 8.360 nan 0.000 0.396 35 T N -2.053 112.570 114.554 0.116 0.000 2.894 35 T HA 0.764 5.119 4.350 0.010 0.000 0.309 35 T C -0.476 174.315 174.700 0.152 0.000 1.208 35 T CA -0.985 61.173 62.100 0.097 0.000 1.016 35 T CB 1.909 70.782 68.868 0.009 0.000 1.192 35 T HN 0.251 nan 8.240 nan 0.000 0.491 36 F N -0.742 119.129 119.950 -0.132 0.000 2.679 36 F HA 0.910 5.442 4.527 0.010 0.000 0.341 36 F C -0.952 174.695 175.800 -0.255 0.000 1.095 36 F CA -1.653 56.225 58.000 -0.203 0.000 1.004 36 F CB 1.369 40.216 39.000 -0.256 0.000 1.388 36 F HN 0.649 nan 8.300 nan 0.000 0.505 37 K N 1.443 121.573 120.400 -0.450 0.000 2.376 37 K HA 0.656 4.982 4.320 0.010 0.000 0.257 37 K C -1.730 174.376 176.600 -0.824 0.000 0.939 37 K CA -0.955 54.888 56.287 -0.740 0.000 0.809 37 K CB 2.538 34.523 32.500 -0.859 0.000 1.121 37 K HN 0.641 nan 8.250 nan 0.000 0.425 38 V N 2.613 122.189 119.914 -0.563 0.000 2.715 38 V HA 0.475 4.601 4.120 0.010 0.000 0.310 38 V C -1.435 174.482 176.094 -0.296 0.000 1.054 38 V CA -0.635 61.463 62.300 -0.337 0.000 0.928 38 V CB 1.928 33.656 31.823 -0.157 0.000 1.007 38 V HN 0.789 nan 8.190 nan 0.000 0.437 39 N N 4.318 122.877 118.700 -0.235 0.000 2.531 39 N HA 0.789 5.535 4.740 0.010 0.000 0.268 39 N C -0.656 174.563 175.510 -0.486 0.000 1.023 39 N CA 0.316 53.162 53.050 -0.339 0.000 0.896 39 N CB 1.649 40.074 38.487 -0.104 0.000 1.233 39 N HN 1.007 nan 8.380 nan 0.000 0.512 40 A N 1.943 124.224 122.820 -0.898 0.000 2.486 40 A HA 0.767 5.093 4.320 0.010 0.000 0.277 40 A C -1.435 175.900 177.584 -0.415 0.000 1.282 40 A CA -0.464 51.207 52.037 -0.611 0.000 0.784 40 A CB 0.638 19.435 19.000 -0.338 0.000 1.350 40 A HN 0.394 nan 8.150 nan 0.000 0.454 41 F N -0.066 119.944 119.950 0.100 0.000 2.421 41 F HA 0.574 5.107 4.527 0.010 0.000 0.337 41 F C -0.125 175.941 175.800 0.445 0.000 1.105 41 F CA -1.123 57.020 58.000 0.238 0.000 1.049 41 F CB 1.697 40.829 39.000 0.219 0.000 1.139 41 F HN 0.298 nan 8.300 nan 0.000 0.479 42 L N 2.992 124.635 121.223 0.699 0.000 2.282 42 L HA 0.499 4.845 4.340 0.010 0.000 0.288 42 L C -0.368 176.696 176.870 0.323 0.000 1.033 42 L CA -0.069 55.061 54.840 0.484 0.000 0.807 42 L CB 1.082 43.396 42.059 0.425 0.000 1.209 42 L HN 0.455 nan 8.230 nan 0.000 0.423 43 S N 6.239 122.103 115.700 0.275 0.000 2.566 43 S HA 0.661 5.136 4.470 0.010 0.000 0.324 43 S C -0.493 174.274 174.600 0.279 0.000 1.081 43 S CA -0.494 57.843 58.200 0.229 0.000 1.105 43 S CB 0.585 63.884 63.200 0.165 0.000 0.981 43 S HN 0.479 nan 8.310 nan 0.000 0.464 44 L N 2.903 124.370 121.223 0.406 0.000 2.334 44 L HA 0.796 5.142 4.340 0.010 0.000 0.273 44 L C 0.075 177.227 176.870 0.471 0.000 1.013 44 L CA -0.558 54.523 54.840 0.402 0.000 0.816 44 L CB 1.866 44.133 42.059 0.346 0.000 1.278 44 L HN 0.694 nan 8.230 nan 0.000 0.431 45 S N 1.400 117.374 115.700 0.457 0.000 2.603 45 S HA 0.685 5.161 4.470 0.010 0.000 0.274 45 S C -1.513 173.356 174.600 0.448 0.000 1.168 45 S CA -0.773 57.637 58.200 0.349 0.000 0.963 45 S CB 1.010 64.293 63.200 0.139 0.000 1.078 45 S HN 0.699 nan 8.310 nan 0.000 0.477 46 W N 2.165 123.510 121.300 0.075 0.000 3.083 46 W HA 0.718 5.384 4.660 0.010 0.000 0.333 46 W C -1.243 175.306 176.519 0.049 0.000 1.217 46 W CA -1.160 56.228 57.345 0.071 0.000 1.170 46 W CB 0.978 30.510 29.460 0.120 0.000 1.437 46 W HN 0.804 nan 8.180 nan 0.000 0.557 47 K N 1.905 122.353 120.400 0.081 0.000 2.267 47 K HA 0.248 4.574 4.320 0.010 0.000 0.282 47 K C -0.939 175.678 176.600 0.029 0.000 1.078 47 K CA -0.329 55.931 56.287 -0.045 0.000 0.903 47 K CB 1.472 33.958 32.500 -0.022 0.000 1.111 47 K HN 0.457 nan 8.250 nan 0.000 0.475 48 D N 4.669 125.022 120.400 -0.078 0.000 2.514 48 D HA 0.099 4.744 4.640 0.010 0.000 0.267 48 D C 1.113 177.373 176.300 -0.066 0.000 1.165 48 D CA -0.756 53.245 54.000 0.001 0.000 0.958 48 D CB 0.605 41.456 40.800 0.086 0.000 0.992 48 D HN 0.691 nan 8.370 nan 0.000 0.506 49 R N 2.013 122.476 120.500 -0.061 0.000 2.139 49 R HA -0.175 4.171 4.340 0.010 0.000 0.243 49 R C 1.750 178.014 176.300 -0.061 0.000 1.145 49 R CA 0.624 56.681 56.100 -0.072 0.000 0.976 49 R CB -0.440 29.827 30.300 -0.055 0.000 0.866 49 R HN 0.174 nan 8.270 nan 0.000 0.449 50 R N 1.892 122.364 120.500 -0.048 0.000 2.438 50 R HA -0.109 4.237 4.340 0.010 0.000 0.227 50 R C 0.711 176.999 176.300 -0.021 0.000 1.153 50 R CA 1.258 57.338 56.100 -0.034 0.000 1.059 50 R CB -0.232 30.044 30.300 -0.039 0.000 0.831 50 R HN 0.613 nan 8.270 nan 0.000 0.487 51 L N -4.588 116.612 121.223 -0.037 0.000 3.449 51 L HA 0.554 4.900 4.340 0.010 0.000 0.347 51 L C -0.275 176.566 176.870 -0.048 0.000 1.333 51 L CA -0.771 54.066 54.840 -0.005 0.000 0.905 51 L CB 0.371 42.421 42.059 -0.014 0.000 1.348 51 L HN -0.134 nan 8.230 nan 0.000 0.611 52 A N 1.320 124.079 122.820 -0.102 0.000 2.483 52 A HA 0.531 4.857 4.320 0.010 0.000 0.238 52 A C -0.060 177.504 177.584 -0.034 0.000 1.070 52 A CA 0.298 52.213 52.037 -0.202 0.000 0.770 52 A CB -0.025 18.890 19.000 -0.142 0.000 1.008 52 A HN 0.693 nan 8.150 nan 0.000 0.497 53 F N -0.128 119.835 119.950 0.023 0.000 2.520 53 F HA 0.391 4.924 4.527 0.010 0.000 0.371 53 F C -0.330 175.479 175.800 0.015 0.000 1.540 53 F CA -1.960 56.057 58.000 0.027 0.000 1.091 53 F CB -1.480 37.547 39.000 0.046 0.000 1.488 53 F HN 0.637 nan 8.300 nan 0.000 0.538 54 D N -0.091 120.497 120.400 0.312 0.000 3.091 54 D HA -0.224 4.422 4.640 0.010 0.000 0.215 54 D C -2.039 174.367 176.300 0.177 0.000 1.214 54 D CA 0.404 54.517 54.000 0.189 0.000 0.870 54 D CB -0.799 40.069 40.800 0.113 0.000 0.874 54 D HN 0.298 nan 8.370 nan 0.000 0.393 55 P HA -0.295 nan 4.420 nan 0.000 0.214 55 P C 1.742 179.061 177.300 0.032 0.000 1.164 55 P CA 1.485 64.661 63.100 0.126 0.000 0.942 55 P CB 0.097 31.865 31.700 0.114 0.000 0.791 56 V N 0.140 120.075 119.914 0.034 0.000 2.307 56 V HA -0.203 3.923 4.120 0.010 0.000 0.245 56 V C 2.555 178.651 176.094 0.002 0.000 1.045 56 V CA 1.742 64.049 62.300 0.012 0.000 1.024 56 V CB -1.202 30.631 31.823 0.016 0.000 0.651 56 V HN 0.026 nan 8.190 nan 0.000 0.449 57 R N 1.316 121.825 120.500 0.015 0.000 2.185 57 R HA -0.101 4.245 4.340 0.010 0.000 0.247 57 R C 1.046 177.340 176.300 -0.009 0.000 1.159 57 R CA 1.550 57.656 56.100 0.010 0.000 0.988 57 R CB -0.639 29.677 30.300 0.027 0.000 0.871 57 R HN 0.739 nan 8.270 nan 0.000 0.458 58 S N -3.376 112.306 115.700 -0.031 0.000 2.636 58 S HA 0.482 4.958 4.470 0.010 0.000 0.266 58 S C 0.454 174.982 174.600 -0.120 0.000 1.147 58 S CA -0.156 58.006 58.200 -0.063 0.000 0.815 58 S CB 1.311 64.476 63.200 -0.058 0.000 1.119 58 S HN 0.376 nan 8.310 nan 0.000 0.470 59 G N 0.675 109.396 108.800 -0.133 0.000 2.660 59 G HA2 -0.112 3.854 3.960 0.010 0.000 0.338 59 G HA3 -0.112 3.854 3.960 0.010 0.000 0.338 59 G C 0.599 175.398 174.900 -0.168 0.000 1.336 59 G CA 2.188 47.183 45.100 -0.175 0.000 0.990 59 G HN 2.213 nan 8.290 nan 0.000 0.537 60 V N -3.265 116.512 119.914 -0.228 0.000 3.271 60 V HA 0.782 4.908 4.120 0.010 0.000 0.305 60 V C 1.810 177.808 176.094 -0.160 0.000 1.303 60 V CA 0.673 62.879 62.300 -0.157 0.000 1.038 60 V CB 1.091 32.845 31.823 -0.115 0.000 1.197 60 V HN 1.070 nan 8.190 nan 0.000 0.478 61 R N -0.513 119.953 120.500 -0.057 0.000 2.081 61 R HA 0.107 4.453 4.340 0.010 0.000 0.235 61 R C -0.083 176.302 176.300 0.142 0.000 1.131 61 R CA 1.860 57.984 56.100 0.039 0.000 0.960 61 R CB 0.003 30.323 30.300 0.033 0.000 0.856 61 R HN 0.648 nan 8.270 nan 0.000 0.436 62 V N 0.835 120.791 119.914 0.070 0.000 2.841 62 V HA 0.259 4.385 4.120 0.010 0.000 0.310 62 V C -1.235 174.871 176.094 0.021 0.000 1.090 62 V CA -1.054 61.367 62.300 0.202 0.000 0.930 62 V CB 1.888 33.790 31.823 0.132 0.000 1.014 62 V HN 0.059 nan 8.190 nan 0.000 0.425 63 K N 1.679 122.176 120.400 0.161 0.000 2.274 63 K HA 0.591 4.916 4.320 0.010 0.000 0.262 63 K C -0.405 176.185 176.600 -0.017 0.000 0.961 63 K CA -0.014 56.245 56.287 -0.046 0.000 0.833 63 K CB 1.612 34.040 32.500 -0.120 0.000 1.102 63 K HN 0.736 nan 8.250 nan 0.000 0.436 64 T N 4.159 118.618 114.554 -0.159 0.000 2.806 64 T HA 0.395 4.751 4.350 0.010 0.000 0.290 64 T C -1.024 173.523 174.700 -0.254 0.000 0.966 64 T CA 0.061 62.100 62.100 -0.101 0.000 1.060 64 T CB 0.063 68.890 68.868 -0.069 0.000 0.927 64 T HN 0.378 nan 8.240 nan 0.000 0.485 65 Y N 1.153 121.491 120.300 0.063 0.000 2.562 65 Y HA 0.526 5.081 4.550 0.010 0.000 0.343 65 Y C 0.361 176.308 175.900 0.078 0.000 1.025 65 Y CA -1.178 56.968 58.100 0.076 0.000 1.082 65 Y CB 1.595 40.115 38.460 0.100 0.000 1.264 65 Y HN 0.471 nan 8.280 nan 0.000 0.478 66 E N 2.055 122.420 120.200 0.274 0.000 2.242 66 E HA 0.318 4.674 4.350 0.010 0.000 0.275 66 E C -2.004 174.719 176.600 0.205 0.000 1.002 66 E CA -2.287 54.227 56.400 0.190 0.000 0.841 66 E CB 1.234 31.015 29.700 0.134 0.000 1.109 66 E HN 0.208 nan 8.360 nan 0.000 0.394 67 P HA -0.217 nan 4.420 nan 0.000 0.218 67 P C 0.276 177.642 177.300 0.110 0.000 1.146 67 P CA 1.180 64.377 63.100 0.162 0.000 0.820 67 P CB 0.280 32.072 31.700 0.153 0.000 0.778 68 E N -0.221 120.043 120.200 0.106 0.000 2.028 68 E HA -0.118 4.237 4.350 0.010 0.000 0.190 68 E C 2.046 178.701 176.600 0.092 0.000 0.984 68 E CA 1.318 57.769 56.400 0.083 0.000 0.800 68 E CB -1.558 28.189 29.700 0.079 0.000 0.758 68 E HN 0.142 nan 8.360 nan 0.000 0.448 69 A N 3.004 125.898 122.820 0.123 0.000 1.885 69 A HA -0.179 4.147 4.320 0.010 0.000 0.215 69 A C 1.305 178.917 177.584 0.047 0.000 1.255 69 A CA 1.203 53.309 52.037 0.115 0.000 0.692 69 A CB -1.018 18.121 19.000 0.233 0.000 0.842 69 A HN 0.198 nan 8.150 nan 0.000 0.465 70 I N -2.012 118.545 120.570 -0.023 0.000 3.094 70 I HA -0.064 4.112 4.170 0.010 0.000 0.291 70 I C 0.383 176.606 176.117 0.176 0.000 1.250 70 I CA -0.617 60.696 61.300 0.021 0.000 1.401 70 I CB -0.750 37.276 38.000 0.044 0.000 1.343 70 I HN 0.642 nan 8.210 nan 0.000 0.599 71 W N 6.136 127.466 121.300 0.050 0.000 2.311 71 W HA 0.457 5.123 4.660 0.010 0.000 0.310 71 W C -0.679 175.883 176.519 0.071 0.000 1.274 71 W CA -0.473 56.895 57.345 0.038 0.000 1.215 71 W CB 0.518 29.990 29.460 0.020 0.000 1.227 71 W HN 0.205 nan 8.180 nan 0.000 0.523 72 I N 8.316 128.487 120.570 -0.665 0.000 2.493 72 I HA 0.320 4.496 4.170 0.010 0.000 0.298 72 I C -1.990 173.058 176.117 -1.781 0.000 0.998 72 I CA -2.561 58.155 61.300 -0.973 0.000 1.137 72 I CB 1.234 38.901 38.000 -0.555 0.000 1.310 72 I HN 0.294 nan 8.210 nan 0.000 0.445 73 P HA 0.168 nan 4.420 nan 0.000 0.271 73 P C -0.659 176.171 177.300 -0.784 0.000 1.220 73 P CA -0.181 62.125 63.100 -1.324 0.000 0.768 73 P CB 0.411 31.540 31.700 -0.951 0.000 0.848 74 E N 2.733 122.608 120.200 -0.541 0.000 2.029 74 E HA 0.162 4.518 4.350 0.010 0.000 0.276 74 E C -0.238 176.218 176.600 -0.241 0.000 1.163 74 E CA -0.146 56.053 56.400 -0.335 0.000 0.909 74 E CB 0.088 29.649 29.700 -0.232 0.000 1.046 74 E HN 0.283 nan 8.360 nan 0.000 0.406 75 I N 4.297 124.734 120.570 -0.223 0.000 2.330 75 I HA 0.268 4.444 4.170 0.010 0.000 0.289 75 I C 0.324 176.394 176.117 -0.078 0.000 1.001 75 I CA -0.384 60.822 61.300 -0.156 0.000 1.193 75 I CB 0.935 38.834 38.000 -0.168 0.000 1.345 75 I HN 0.342 nan 8.210 nan 0.000 0.461 76 R N 4.758 125.224 120.500 -0.057 0.000 2.604 76 R HA 0.569 4.915 4.340 0.010 0.000 0.287 76 R C -0.981 175.342 176.300 0.038 0.000 0.970 76 R CA -0.718 55.396 56.100 0.023 0.000 0.946 76 R CB 1.666 31.967 30.300 0.002 0.000 1.127 76 R HN 0.179 nan 8.270 nan 0.000 0.473 77 F N 0.741 120.642 119.950 -0.083 0.000 2.384 77 F HA 0.098 4.631 4.527 0.010 0.000 0.338 77 F C 1.393 177.194 175.800 0.001 0.000 1.103 77 F CA -0.415 57.553 58.000 -0.053 0.000 1.157 77 F CB 1.164 40.101 39.000 -0.105 0.000 1.167 77 F HN 0.238 nan 8.300 nan 0.000 0.529 78 V N 1.821 121.851 119.914 0.194 0.000 2.283 78 V HA -0.186 3.940 4.120 0.010 0.000 0.239 78 V C 0.896 177.084 176.094 0.156 0.000 1.035 78 V CA 1.338 63.721 62.300 0.138 0.000 1.018 78 V CB -0.670 31.215 31.823 0.103 0.000 0.658 78 V HN 0.797 nan 8.190 nan 0.000 0.459 79 N N 0.820 119.674 118.700 0.258 0.000 3.303 79 N HA 0.292 5.038 4.740 0.010 0.000 0.304 79 N C -0.801 174.786 175.510 0.128 0.000 1.302 79 N CA -0.134 53.040 53.050 0.207 0.000 1.213 79 N CB 0.402 39.075 38.487 0.310 0.000 1.481 79 N HN 0.248 nan 8.380 nan 0.000 0.546 80 V N 0.547 120.512 119.914 0.085 0.000 2.864 80 V HA 0.166 4.292 4.120 0.010 0.000 0.314 80 V C 0.907 176.996 176.094 -0.008 0.000 1.073 80 V CA -0.780 61.526 62.300 0.011 0.000 0.956 80 V CB 2.112 33.933 31.823 -0.003 0.000 1.023 80 V HN 0.412 nan 8.190 nan 0.000 0.435 81 E N 2.003 122.179 120.200 -0.040 0.000 2.005 81 E HA -0.029 4.327 4.350 0.010 0.000 0.191 81 E C 0.085 176.669 176.600 -0.027 0.000 0.987 81 E CA 1.046 57.428 56.400 -0.030 0.000 0.814 81 E CB 0.165 29.840 29.700 -0.042 0.000 0.772 81 E HN 0.745 nan 8.360 nan 0.000 0.453 82 N N -0.256 118.420 118.700 -0.040 0.000 2.671 82 N HA 0.396 5.142 4.740 0.010 0.000 0.303 82 N C -0.811 174.674 175.510 -0.041 0.000 1.277 82 N CA -0.456 52.574 53.050 -0.034 0.000 0.933 82 N CB 0.773 39.241 38.487 -0.033 0.000 1.190 82 N HN 0.064 nan 8.380 nan 0.000 0.600 83 A N 0.724 123.525 122.820 -0.033 0.000 2.484 83 A HA 0.118 4.443 4.320 0.010 0.000 0.268 83 A C -0.121 177.427 177.584 -0.061 0.000 1.114 83 A CA -0.257 51.759 52.037 -0.036 0.000 0.780 83 A CB -0.466 18.522 19.000 -0.020 0.000 1.061 83 A HN 0.667 nan 8.150 nan 0.000 0.505 84 R N 2.745 123.177 120.500 -0.113 0.000 2.839 84 R HA -0.125 4.221 4.340 0.010 0.000 0.261 84 R C -0.807 175.458 176.300 -0.059 0.000 0.824 84 R CA 0.396 56.389 56.100 -0.179 0.000 1.091 84 R CB -0.023 30.086 30.300 -0.318 0.000 0.908 84 R HN 0.612 nan 8.270 nan 0.000 0.408 85 D N 2.324 122.713 120.400 -0.018 0.000 2.467 85 D HA 0.375 5.020 4.640 0.010 0.000 0.220 85 D C -0.889 175.454 176.300 0.072 0.000 1.103 85 D CA -0.147 53.865 54.000 0.020 0.000 0.886 85 D CB 1.130 41.931 40.800 0.003 0.000 1.025 85 D HN 0.637 nan 8.370 nan 0.000 0.514 86 A N 3.304 126.179 122.820 0.091 0.000 2.380 86 A HA 0.628 4.954 4.320 0.010 0.000 0.315 86 A C -0.882 176.769 177.584 0.111 0.000 1.101 86 A CA -0.761 51.361 52.037 0.143 0.000 0.771 86 A CB 1.474 20.594 19.000 0.200 0.000 1.287 86 A HN 0.376 nan 8.150 nan 0.000 0.436 87 D N 0.806 121.275 120.400 0.114 0.000 2.629 87 D HA 0.443 5.089 4.640 0.010 0.000 0.250 87 D C -0.567 175.782 176.300 0.081 0.000 1.126 87 D CA -0.108 53.944 54.000 0.086 0.000 0.852 87 D CB 1.924 42.764 40.800 0.067 0.000 1.335 87 D HN 0.204 nan 8.370 nan 0.000 0.518 88 V N 2.465 122.415 119.914 0.060 0.000 2.555 88 V HA 0.066 4.192 4.120 0.010 0.000 0.286 88 V C 1.339 177.419 176.094 -0.025 0.000 1.044 88 V CA -0.174 62.121 62.300 -0.008 0.000 1.026 88 V CB 1.550 33.396 31.823 0.038 0.000 0.981 88 V HN 0.422 nan 8.190 nan 0.000 0.480 89 V N 2.603 122.462 119.914 -0.091 0.000 2.795 89 V HA 0.220 4.346 4.120 0.010 0.000 0.243 89 V C 0.201 176.246 176.094 -0.080 0.000 1.069 89 V CA 1.159 63.423 62.300 -0.059 0.000 1.089 89 V CB 0.432 32.221 31.823 -0.057 0.000 0.756 89 V HN 1.046 nan 8.190 nan 0.000 0.471 90 D N -1.364 118.960 120.400 -0.127 0.000 2.747 90 D HA 0.328 4.974 4.640 0.010 0.000 0.218 90 D C -1.371 174.901 176.300 -0.047 0.000 1.230 90 D CA -0.299 53.659 54.000 -0.070 0.000 0.774 90 D CB 1.288 42.045 40.800 -0.071 0.000 1.667 90 D HN 0.062 nan 8.370 nan 0.000 0.499 91 I N 1.379 121.982 120.570 0.055 0.000 2.404 91 I HA 0.533 4.709 4.170 0.010 0.000 0.293 91 I C -0.305 175.887 176.117 0.126 0.000 0.992 91 I CA -0.773 60.609 61.300 0.136 0.000 1.149 91 I CB 1.961 40.112 38.000 0.252 0.000 1.315 91 I HN 0.131 nan 8.210 nan 0.000 0.446 92 S N 4.696 120.454 115.700 0.097 0.000 2.789 92 S HA 0.379 4.855 4.470 0.010 0.000 0.286 92 S C -0.361 174.290 174.600 0.085 0.000 1.153 92 S CA -0.499 57.757 58.200 0.094 0.000 1.084 92 S CB 1.643 64.868 63.200 0.042 0.000 1.036 92 S HN 0.325 nan 8.310 nan 0.000 0.484 93 V N 3.020 123.049 119.914 0.192 0.000 2.530 93 V HA 0.412 4.538 4.120 0.010 0.000 0.282 93 V C 0.831 176.977 176.094 0.087 0.000 1.048 93 V CA -0.344 62.026 62.300 0.116 0.000 0.997 93 V CB 1.518 33.486 31.823 0.243 0.000 0.987 93 V HN 0.766 nan 8.190 nan 0.000 0.477 94 S N 5.047 120.674 115.700 -0.121 0.000 2.652 94 S HA 0.367 4.843 4.470 0.010 0.000 0.270 94 S C -1.427 172.808 174.600 -0.608 0.000 1.243 94 S CA -1.294 56.803 58.200 -0.172 0.000 0.999 94 S CB 1.413 64.534 63.200 -0.132 0.000 0.973 94 S HN 0.604 nan 8.310 nan 0.000 0.544 95 P HA -0.128 nan 4.420 nan 0.000 0.215 95 P C 0.702 177.681 177.300 -0.535 0.000 1.157 95 P CA 1.278 63.876 63.100 -0.837 0.000 0.868 95 P CB -0.160 31.469 31.700 -0.119 0.000 0.788 96 D N -1.306 118.921 120.400 -0.289 0.000 2.403 96 D HA -0.028 4.618 4.640 0.010 0.000 0.227 96 D C 1.232 177.406 176.300 -0.210 0.000 0.995 96 D CA 1.132 55.016 54.000 -0.194 0.000 0.928 96 D CB -1.257 39.470 40.800 -0.122 0.000 0.887 96 D HN 0.305 nan 8.370 nan 0.000 0.529 97 G N -1.218 107.401 108.800 -0.302 0.000 2.140 97 G HA2 -0.221 3.745 3.960 0.010 0.000 0.211 97 G HA3 -0.221 3.745 3.960 0.010 0.000 0.211 97 G C 0.079 174.832 174.900 -0.244 0.000 1.013 97 G CA 0.095 45.044 45.100 -0.252 0.000 0.705 97 G HN 0.473 nan 8.290 nan 0.000 0.508 98 T N 0.840 115.244 114.554 -0.250 0.000 2.744 98 T HA 0.526 4.881 4.350 0.010 0.000 0.291 98 T C 0.587 175.097 174.700 -0.317 0.000 0.957 98 T CA -0.157 61.792 62.100 -0.251 0.000 1.002 98 T CB 1.467 70.239 68.868 -0.160 0.000 0.919 98 T HN 0.543 nan 8.240 nan 0.000 0.468 99 V N 5.602 125.189 119.914 -0.544 0.000 2.481 99 V HA 0.421 4.547 4.120 0.010 0.000 0.286 99 V C 0.031 175.874 176.094 -0.420 0.000 1.042 99 V CA -0.851 61.071 62.300 -0.631 0.000 0.928 99 V CB 1.556 32.589 31.823 -1.317 0.000 0.986 99 V HN 0.695 nan 8.190 nan 0.000 0.462 100 Q N 3.668 123.361 119.800 -0.177 0.000 2.425 100 Q HA 0.363 4.709 4.340 0.010 0.000 0.254 100 Q C -1.247 174.801 176.000 0.080 0.000 1.032 100 Q CA -0.372 55.415 55.803 -0.027 0.000 0.798 100 Q CB 2.237 30.963 28.738 -0.020 0.000 1.210 100 Q HN 0.818 nan 8.270 nan 0.000 0.491 101 Y N 2.964 123.302 120.300 0.062 0.000 2.352 101 Y HA 0.557 5.112 4.550 0.010 0.000 0.326 101 Y C -1.309 174.645 175.900 0.090 0.000 1.166 101 Y CA -1.036 57.147 58.100 0.139 0.000 1.182 101 Y CB 1.010 39.669 38.460 0.331 0.000 1.216 101 Y HN 0.528 nan 8.280 nan 0.000 0.474 102 L N 6.580 127.468 121.223 -0.559 0.000 2.596 102 L HA 0.347 4.693 4.340 0.010 0.000 0.265 102 L C -1.287 175.262 176.870 -0.536 0.000 0.962 102 L CA -0.277 54.289 54.840 -0.455 0.000 0.891 102 L CB 1.424 43.267 42.059 -0.359 0.000 1.248 102 L HN 0.814 nan 8.230 nan 0.000 0.410 103 E N 3.957 123.958 120.200 -0.332 0.000 2.243 103 E HA 0.602 4.957 4.350 0.010 0.000 0.260 103 E C -0.980 175.806 176.600 0.310 0.000 0.985 103 E CA -1.161 55.222 56.400 -0.029 0.000 0.858 103 E CB 1.947 31.714 29.700 0.111 0.000 1.210 103 E HN 0.489 nan 8.360 nan 0.000 0.411 104 R N 1.478 122.169 120.500 0.318 0.000 2.409 104 R HA 0.312 4.658 4.340 0.010 0.000 0.313 104 R C -1.360 175.051 176.300 0.185 0.000 0.953 104 R CA -0.587 55.690 56.100 0.294 0.000 0.849 104 R CB 0.645 31.053 30.300 0.181 0.000 1.171 104 R HN 0.565 nan 8.270 nan 0.000 0.458 105 F N 1.013 121.006 119.950 0.073 0.000 2.557 105 F HA 0.728 5.261 4.527 0.010 0.000 0.336 105 F C -0.591 175.167 175.800 -0.070 0.000 1.058 105 F CA -1.117 56.876 58.000 -0.012 0.000 0.988 105 F CB 1.695 40.664 39.000 -0.052 0.000 1.275 105 F HN 0.317 nan 8.300 nan 0.000 0.488 106 S N 0.955 116.654 115.700 -0.002 0.000 2.736 106 S HA 0.862 5.337 4.470 0.010 0.000 0.285 106 S C -1.136 173.446 174.600 -0.029 0.000 1.163 106 S CA -0.235 57.908 58.200 -0.096 0.000 1.025 106 S CB 0.724 63.885 63.200 -0.065 0.000 1.030 106 S HN 1.404 nan 8.310 nan 0.000 0.486 107 A N 3.096 125.868 122.820 -0.078 0.000 2.386 107 A HA 0.936 5.262 4.320 0.010 0.000 0.308 107 A C -0.161 177.270 177.584 -0.255 0.000 1.128 107 A CA -1.305 50.621 52.037 -0.185 0.000 0.789 107 A CB 1.290 20.092 19.000 -0.330 0.000 1.325 107 A HN 1.076 nan 8.150 nan 0.000 0.437 108 R N 0.674 121.028 120.500 -0.244 0.000 2.295 108 R HA 0.632 4.978 4.340 0.010 0.000 0.324 108 R C -1.488 174.613 176.300 -0.332 0.000 0.968 108 R CA -0.410 55.496 56.100 -0.322 0.000 0.837 108 R CB 0.951 31.121 30.300 -0.217 0.000 1.133 108 R HN 0.310 nan 8.270 nan 0.000 0.450 109 V N 4.620 124.198 119.914 -0.560 0.000 2.644 109 V HA 0.289 4.415 4.120 0.010 0.000 0.295 109 V C 0.232 176.193 176.094 -0.222 0.000 1.053 109 V CA -0.975 61.062 62.300 -0.438 0.000 0.987 109 V CB 1.603 32.964 31.823 -0.770 0.000 1.006 109 V HN 0.730 nan 8.190 nan 0.000 0.472 110 L N 3.462 124.669 121.223 -0.027 0.000 2.335 110 L HA 0.510 4.856 4.340 0.010 0.000 0.268 110 L C -0.065 176.889 176.870 0.140 0.000 1.037 110 L CA 0.211 55.086 54.840 0.058 0.000 0.895 110 L CB 1.129 43.220 42.059 0.053 0.000 1.266 110 L HN 0.765 nan 8.230 nan 0.000 0.439 111 S N 5.932 121.738 115.700 0.177 0.000 2.478 111 S HA 0.621 5.097 4.470 0.010 0.000 0.312 111 S C -2.509 172.136 174.600 0.076 0.000 1.094 111 S CA -1.462 56.826 58.200 0.146 0.000 1.081 111 S CB 1.560 64.834 63.200 0.122 0.000 1.007 111 S HN 0.352 nan 8.310 nan 0.000 0.475 112 P HA 0.149 nan 4.420 nan 0.000 0.266 112 P C -0.970 176.303 177.300 -0.045 0.000 1.195 112 P CA -0.026 63.106 63.100 0.052 0.000 0.768 112 P CB 0.323 32.065 31.700 0.070 0.000 0.838 113 L N 1.816 122.994 121.223 -0.075 0.000 2.322 113 L HA 0.492 4.838 4.340 0.010 0.000 0.269 113 L C 0.501 177.157 176.870 -0.356 0.000 1.012 113 L CA -0.734 53.920 54.840 -0.309 0.000 0.815 113 L CB 1.239 42.982 42.059 -0.526 0.000 1.295 113 L HN 0.211 nan 8.230 nan 0.000 0.438 114 D N 0.351 120.522 120.400 -0.383 0.000 2.485 114 D HA 0.272 4.918 4.640 0.010 0.000 0.229 114 D C 0.199 176.407 176.300 -0.154 0.000 1.101 114 D CA -0.295 53.571 54.000 -0.224 0.000 0.906 114 D CB 0.529 41.210 40.800 -0.198 0.000 1.019 114 D HN 0.282 nan 8.370 nan 0.000 0.516 115 F N 1.662 121.819 119.950 0.346 0.000 2.802 115 F HA 0.147 4.680 4.527 0.010 0.000 0.300 115 F C 2.305 178.363 175.800 0.431 0.000 1.168 115 F CA -0.074 58.151 58.000 0.374 0.000 1.433 115 F CB 0.009 39.156 39.000 0.246 0.000 1.115 115 F HN 0.235 nan 8.300 nan 0.000 0.582 116 R N 0.677 121.450 120.500 0.456 0.000 2.140 116 R HA -0.188 4.158 4.340 0.010 0.000 0.250 116 R C 1.295 177.771 176.300 0.293 0.000 1.150 116 R CA 1.615 57.880 56.100 0.274 0.000 0.966 116 R CB -0.233 29.989 30.300 -0.130 0.000 0.869 116 R HN 0.261 nan 8.270 nan 0.000 0.445 117 R N -0.342 120.265 120.500 0.178 0.000 2.586 117 R HA 0.013 4.359 4.340 0.010 0.000 0.306 117 R C 0.564 177.100 176.300 0.393 0.000 1.079 117 R CA -0.234 55.959 56.100 0.156 0.000 1.083 117 R CB 0.058 30.130 30.300 -0.379 0.000 1.306 117 R HN 0.220 nan 8.270 nan 0.000 0.567 118 Y N 3.262 123.786 120.300 0.374 0.000 2.044 118 Y HA -0.344 4.212 4.550 0.009 0.000 0.212 118 Y C -1.136 174.833 175.900 0.114 0.000 1.239 118 Y CA 2.580 60.879 58.100 0.332 0.000 0.969 118 Y CB -1.680 37.004 38.460 0.374 0.000 0.768 118 Y HN 0.073 nan 8.280 nan 0.000 0.544 119 P HA -0.064 nan 4.420 nan 0.000 0.219 119 P C 0.137 176.808 177.300 -1.048 0.000 1.150 119 P CA 1.674 64.006 63.100 -1.280 0.000 0.814 119 P CB -0.206 30.742 31.700 -1.252 0.000 0.787 120 F N 1.335 121.235 119.950 -0.084 0.000 2.461 120 F HA 0.265 4.798 4.527 0.009 0.000 0.321 120 F C 0.497 176.286 175.800 -0.018 0.000 1.203 120 F CA -1.057 56.922 58.000 -0.036 0.000 1.238 120 F CB -0.191 38.844 39.000 0.058 0.000 1.528 120 F HN -0.097 nan 8.300 nan 0.000 0.554 121 D N -0.697 119.733 120.400 0.050 0.000 2.575 121 D HA 0.483 5.129 4.640 0.010 0.000 0.236 121 D C -0.756 175.611 176.300 0.113 0.000 1.075 121 D CA -0.607 53.431 54.000 0.063 0.000 0.860 121 D CB 2.102 42.966 40.800 0.106 0.000 1.475 121 D HN 0.003 nan 8.370 nan 0.000 0.474 122 S N 0.564 116.315 115.700 0.084 0.000 2.578 122 S HA 0.520 4.996 4.470 0.010 0.000 0.301 122 S C -0.614 174.015 174.600 0.049 0.000 1.091 122 S CA -0.765 57.507 58.200 0.120 0.000 1.032 122 S CB 1.733 64.971 63.200 0.064 0.000 1.064 122 S HN 0.374 nan 8.310 nan 0.000 0.508 123 Q N 1.095 120.905 119.800 0.016 0.000 2.423 123 Q HA 0.496 4.842 4.340 0.010 0.000 0.278 123 Q C -0.695 175.198 176.000 -0.178 0.000 1.097 123 Q CA -0.583 55.138 55.803 -0.137 0.000 0.809 123 Q CB 1.974 30.545 28.738 -0.278 0.000 1.391 123 Q HN 0.694 nan 8.270 nan 0.000 0.428 124 T N 1.031 115.446 114.554 -0.232 0.000 2.912 124 T HA 0.548 4.904 4.350 0.010 0.000 0.326 124 T C -0.276 174.135 174.700 -0.482 0.000 1.080 124 T CA -0.488 61.454 62.100 -0.264 0.000 1.000 124 T CB -0.326 68.452 68.868 -0.149 0.000 1.008 124 T HN 0.388 nan 8.240 nan 0.000 0.473 125 L N 4.766 125.718 121.223 -0.451 0.000 2.452 125 L HA 0.470 4.816 4.340 0.010 0.000 0.267 125 L C 0.529 177.214 176.870 -0.308 0.000 1.188 125 L CA -0.777 53.779 54.840 -0.474 0.000 0.821 125 L CB 0.375 41.992 42.059 -0.737 0.000 1.102 125 L HN 0.596 nan 8.230 nan 0.000 0.470 126 H N 2.659 121.723 119.070 -0.010 0.000 2.622 126 H HA 0.622 5.184 4.556 0.010 0.000 0.363 126 H C -0.601 174.678 175.328 -0.082 0.000 1.151 126 H CA -0.648 55.317 56.048 -0.138 0.000 1.184 126 H CB 2.166 31.712 29.762 -0.359 0.000 1.643 126 H HN 0.371 nan 8.280 nan 0.000 0.531 127 I N 2.357 122.923 120.570 -0.008 0.000 2.533 127 I HA 0.113 4.289 4.170 0.010 0.000 0.290 127 I C -0.263 175.759 176.117 -0.158 0.000 1.056 127 I CA -0.555 60.775 61.300 0.050 0.000 1.057 127 I CB 1.851 40.028 38.000 0.294 0.000 1.240 127 I HN 0.458 nan 8.210 nan 0.000 0.423 128 Y N 4.335 124.697 120.300 0.102 0.000 2.351 128 Y HA 0.345 4.900 4.550 0.010 0.000 0.291 128 Y C 0.229 176.064 175.900 -0.109 0.000 1.153 128 Y CA -0.052 58.062 58.100 0.024 0.000 1.193 128 Y CB 0.234 38.720 38.460 0.044 0.000 1.187 128 Y HN 0.301 nan 8.280 nan 0.000 0.524 129 L N 0.911 122.047 121.223 -0.145 0.000 2.827 129 L HA -0.203 4.143 4.340 0.010 0.000 0.637 129 L C -0.658 176.184 176.870 -0.048 0.000 1.007 129 L CA 0.175 54.864 54.840 -0.251 0.000 1.336 129 L CB -1.634 40.257 42.059 -0.281 0.000 1.826 129 L HN 0.183 nan 8.230 nan 0.000 0.871 130 I N -0.106 120.438 120.570 -0.042 0.000 3.062 130 I HA 0.926 5.101 4.170 0.010 0.000 0.316 130 I C 0.198 176.291 176.117 -0.040 0.000 1.041 130 I CA -1.190 60.102 61.300 -0.013 0.000 1.069 130 I CB 1.948 39.936 38.000 -0.020 0.000 1.300 130 I HN 0.214 nan 8.210 nan 0.000 0.518 131 V N 1.790 121.691 119.914 -0.020 0.000 2.969 131 V HA 0.504 4.630 4.120 0.010 0.000 0.304 131 V C -1.042 175.044 176.094 -0.015 0.000 1.192 131 V CA -0.504 61.772 62.300 -0.040 0.000 0.962 131 V CB 2.271 34.059 31.823 -0.058 0.000 1.045 131 V HN 0.872 nan 8.190 nan 0.000 0.428 132 R N 3.020 123.506 120.500 -0.023 0.000 2.668 132 R HA 0.783 5.129 4.340 0.010 0.000 0.279 132 R C -0.349 175.955 176.300 0.007 0.000 0.976 132 R CA -0.376 55.720 56.100 -0.007 0.000 0.978 132 R CB 2.101 32.391 30.300 -0.017 0.000 1.133 132 R HN 0.840 nan 8.270 nan 0.000 0.484 133 S N 0.377 116.085 115.700 0.014 0.000 2.730 133 S HA 0.430 4.905 4.470 0.010 0.000 0.284 133 S C 0.297 174.910 174.600 0.021 0.000 1.153 133 S CA -0.849 57.364 58.200 0.021 0.000 0.995 133 S CB 1.880 65.088 63.200 0.013 0.000 1.058 133 S HN 0.494 nan 8.310 nan 0.000 0.552 134 V N -0.156 119.770 119.914 0.020 0.000 4.478 134 V HA 0.216 4.342 4.120 0.010 0.000 0.161 134 V C 0.479 176.573 176.094 -0.000 0.000 1.207 134 V CA 0.360 62.671 62.300 0.018 0.000 1.271 134 V CB -0.651 31.196 31.823 0.040 0.000 1.593 134 V HN 0.887 nan 8.190 nan 0.000 0.573 135 D N -0.434 119.957 120.400 -0.015 0.000 2.510 135 D HA 0.178 4.824 4.640 0.010 0.000 0.234 135 D C 0.346 176.622 176.300 -0.040 0.000 1.178 135 D CA 0.488 54.472 54.000 -0.027 0.000 0.816 135 D CB 0.515 41.295 40.800 -0.033 0.000 1.143 135 D HN 0.463 nan 8.370 nan 0.000 0.526 136 T N -0.153 114.373 114.554 -0.047 0.000 2.924 136 T HA 0.569 4.924 4.350 0.010 0.000 0.291 136 T C -0.305 174.379 174.700 -0.026 0.000 1.045 136 T CA -1.005 61.065 62.100 -0.050 0.000 1.015 136 T CB 2.027 70.841 68.868 -0.090 0.000 1.103 136 T HN -0.141 nan 8.240 nan 0.000 0.496 137 R N 1.716 122.204 120.500 -0.020 0.000 2.459 137 R HA 0.537 4.883 4.340 0.010 0.000 0.281 137 R C -0.604 175.697 176.300 0.001 0.000 1.050 137 R CA -0.645 55.452 56.100 -0.006 0.000 1.055 137 R CB 0.312 30.608 30.300 -0.006 0.000 1.045 137 R HN 0.622 nan 8.270 nan 0.000 0.495 138 N N 0.854 119.562 118.700 0.013 0.000 2.319 138 N HA 0.548 5.294 4.740 0.010 0.000 0.305 138 N C -0.625 174.893 175.510 0.013 0.000 1.103 138 N CA -0.538 52.523 53.050 0.019 0.000 0.815 138 N CB 1.952 40.456 38.487 0.028 0.000 1.288 138 N HN 0.344 nan 8.380 nan 0.000 0.493 139 I N 0.909 121.489 120.570 0.016 0.000 2.582 139 I HA 0.392 4.568 4.170 0.010 0.000 0.292 139 I C -0.345 175.784 176.117 0.020 0.000 1.066 139 I CA -1.222 60.085 61.300 0.012 0.000 1.053 139 I CB 1.956 39.960 38.000 0.006 0.000 1.241 139 I HN 0.271 nan 8.210 nan 0.000 0.421 140 V N 4.465 124.389 119.914 0.017 0.000 2.863 140 V HA 0.718 4.844 4.120 0.010 0.000 0.307 140 V C -0.403 175.709 176.094 0.029 0.000 1.061 140 V CA -0.574 61.743 62.300 0.028 0.000 1.024 140 V CB 2.025 33.864 31.823 0.026 0.000 1.049 140 V HN 0.686 nan 8.190 nan 0.000 0.471 141 L N 0.942 122.192 121.223 0.046 0.000 2.710 141 L HA 0.743 5.089 4.340 0.010 0.000 0.260 141 L C -0.329 176.571 176.870 0.051 0.000 0.993 141 L CA -0.688 54.170 54.840 0.030 0.000 0.877 141 L CB 2.013 44.083 42.059 0.018 0.000 1.461 141 L HN 1.037 nan 8.230 nan 0.000 0.413 142 A N 2.180 125.009 122.820 0.015 0.000 2.362 142 A HA 0.566 4.892 4.320 0.010 0.000 0.276 142 A C -0.609 177.002 177.584 0.045 0.000 1.153 142 A CA -0.261 51.795 52.037 0.031 0.000 0.813 142 A CB 0.645 19.595 19.000 -0.085 0.000 1.081 142 A HN 0.352 nan 8.150 nan 0.000 0.507 143 V N 4.318 124.284 119.914 0.086 0.000 2.304 143 V HA 0.076 4.202 4.120 0.010 0.000 0.262 143 V C 0.297 176.439 176.094 0.080 0.000 1.061 143 V CA -0.219 62.126 62.300 0.075 0.000 0.872 143 V CB 0.481 32.356 31.823 0.086 0.000 1.077 143 V HN 0.961 nan 8.190 nan 0.000 0.480 144 D N 3.380 123.810 120.400 0.051 0.000 2.271 144 D HA -0.158 4.488 4.640 0.010 0.000 0.207 144 D C 1.884 178.230 176.300 0.078 0.000 0.983 144 D CA 1.199 55.229 54.000 0.050 0.000 0.878 144 D CB 0.190 41.002 40.800 0.020 0.000 0.920 144 D HN 0.519 nan 8.370 nan 0.000 0.479 145 L N -0.007 121.260 121.223 0.073 0.000 2.291 145 L HA -0.089 4.257 4.340 0.010 0.000 0.214 145 L C 1.771 178.703 176.870 0.104 0.000 1.120 145 L CA 0.921 55.807 54.840 0.076 0.000 0.799 145 L CB -0.033 42.058 42.059 0.052 0.000 0.925 145 L HN -0.133 nan 8.230 nan 0.000 0.446 146 E N -0.638 119.637 120.200 0.125 0.000 2.481 146 E HA -0.048 4.307 4.350 0.010 0.000 0.198 146 E C 1.603 178.361 176.600 0.263 0.000 1.027 146 E CA 0.033 56.532 56.400 0.165 0.000 0.900 146 E CB 0.359 30.145 29.700 0.143 0.000 0.993 146 E HN 0.052 nan 8.360 nan 0.000 0.482 147 K N 0.758 121.304 120.400 0.244 0.000 2.374 147 K HA 0.030 4.356 4.320 0.010 0.000 0.202 147 K C 0.834 177.586 176.600 0.253 0.000 1.040 147 K CA 0.416 56.872 56.287 0.282 0.000 1.085 147 K CB 0.464 33.094 32.500 0.216 0.000 0.873 147 K HN 0.101 nan 8.250 nan 0.000 0.539 148 V N 0.116 120.192 119.914 0.270 0.000 3.467 148 V HA 0.050 4.176 4.120 0.010 0.000 0.275 148 V C 1.057 177.380 176.094 0.381 0.000 1.230 148 V CA 0.402 62.868 62.300 0.277 0.000 1.196 148 V CB -2.155 29.823 31.823 0.259 0.000 0.884 148 V HN 0.243 nan 8.190 nan 0.000 0.548 149 G N 1.177 110.254 108.800 0.462 0.000 2.280 149 G HA2 0.140 4.105 3.960 0.010 0.000 0.273 149 G HA3 0.140 4.105 3.960 0.010 0.000 0.273 149 G C -0.007 174.938 174.900 0.074 0.000 0.778 149 G CA 0.690 46.002 45.100 0.354 0.000 1.067 149 G HN 0.806 nan 8.290 nan 0.000 0.325 150 K N 2.044 122.067 120.400 -0.630 0.000 2.925 150 K HA -0.065 4.261 4.320 0.010 0.000 0.349 150 K C -0.610 175.743 176.600 -0.412 0.000 1.309 150 K CA -0.596 55.441 56.287 -0.416 0.000 1.066 150 K CB 0.028 32.487 32.500 -0.068 0.000 1.327 150 K HN 0.659 nan 8.250 nan 0.000 0.436 151 N N 1.314 119.813 118.700 -0.335 0.000 2.381 151 N HA 0.095 4.840 4.740 0.010 0.000 0.254 151 N C -0.285 175.212 175.510 -0.022 0.000 1.264 151 N CA -0.449 52.560 53.050 -0.067 0.000 0.942 151 N CB 0.596 39.067 38.487 -0.027 0.000 1.190 151 N HN 0.368 nan 8.380 nan 0.000 0.495 152 D N 0.836 121.249 120.400 0.022 0.000 2.519 152 D HA 0.085 4.731 4.640 0.010 0.000 0.238 152 D C -0.584 175.702 176.300 -0.024 0.000 1.192 152 D CA 0.523 54.526 54.000 0.005 0.000 0.835 152 D CB 0.107 40.920 40.800 0.021 0.000 0.975 152 D HN 0.418 nan 8.370 nan 0.000 0.490 153 D N -0.913 119.466 120.400 -0.035 0.000 2.460 153 D HA 0.002 4.648 4.640 0.010 0.000 0.263 153 D C 0.325 176.593 176.300 -0.052 0.000 1.209 153 D CA 0.010 53.972 54.000 -0.062 0.000 0.818 153 D CB 1.364 42.139 40.800 -0.042 0.000 1.239 153 D HN -0.003 nan 8.370 nan 0.000 0.530 154 V N 0.825 120.720 119.914 -0.030 0.000 2.557 154 V HA 0.102 4.228 4.120 0.010 0.000 0.301 154 V C 1.239 177.389 176.094 0.094 0.000 1.026 154 V CA 0.032 62.341 62.300 0.014 0.000 1.137 154 V CB 0.121 31.921 31.823 -0.038 0.000 0.917 154 V HN -0.027 nan 8.190 nan 0.000 0.484 155 F N 3.519 123.474 119.950 0.008 0.000 2.335 155 F HA 0.433 4.965 4.527 0.010 0.000 0.249 155 F C 0.975 176.809 175.800 0.057 0.000 1.162 155 F CA -0.201 57.820 58.000 0.034 0.000 1.015 155 F CB 0.314 39.343 39.000 0.049 0.000 1.054 155 F HN 0.537 nan 8.300 nan 0.000 0.587 156 L N 2.350 123.767 121.223 0.323 0.000 3.386 156 L HA -0.147 4.199 4.340 0.010 0.000 0.686 156 L C -0.248 176.728 176.870 0.177 0.000 1.220 156 L CA 0.625 55.551 54.840 0.143 0.000 1.165 156 L CB -2.146 39.974 42.059 0.102 0.000 1.730 156 L HN 0.553 nan 8.230 nan 0.000 0.889 157 T N -0.128 114.359 114.554 -0.111 0.000 2.905 157 T HA 0.441 4.797 4.350 0.010 0.000 0.299 157 T C 1.551 176.346 174.700 0.159 0.000 1.024 157 T CA 0.318 62.380 62.100 -0.064 0.000 1.151 157 T CB 1.014 69.713 68.868 -0.282 0.000 0.987 157 T HN 2.202 nan 8.240 nan 0.000 0.535 158 G N 1.633 110.497 108.800 0.107 0.000 2.148 158 G HA2 -0.206 3.760 3.960 0.010 0.000 0.254 158 G HA3 -0.206 3.760 3.960 0.010 0.000 0.254 158 G C -0.314 174.425 174.900 -0.268 0.000 0.981 158 G CA -0.017 45.057 45.100 -0.043 0.000 0.670 158 G HN 0.838 nan 8.290 nan 0.000 0.528 159 W N -0.253 121.065 121.300 0.030 0.000 3.033 159 W HA 0.619 5.285 4.660 0.010 0.000 0.336 159 W C -0.835 175.692 176.519 0.013 0.000 1.173 159 W CA -0.880 56.470 57.345 0.008 0.000 1.185 159 W CB 1.382 30.835 29.460 -0.011 0.000 1.425 159 W HN -0.076 nan 8.180 nan 0.000 0.536 160 D N 2.231 122.777 120.400 0.244 0.000 2.233 160 D HA 0.397 5.043 4.640 0.010 0.000 0.240 160 D C -0.338 176.052 176.300 0.149 0.000 1.074 160 D CA -0.294 53.794 54.000 0.146 0.000 0.838 160 D CB 1.467 42.314 40.800 0.078 0.000 1.124 160 D HN 0.164 nan 8.370 nan 0.000 0.475 161 I N 2.366 122.996 120.570 0.100 0.000 2.337 161 I HA 0.068 4.244 4.170 0.010 0.000 0.291 161 I C 1.289 177.434 176.117 0.048 0.000 1.046 161 I CA -0.253 61.080 61.300 0.055 0.000 1.324 161 I CB 1.204 39.221 38.000 0.028 0.000 1.409 161 I HN 0.224 nan 8.210 nan 0.000 0.494 162 E N 3.321 123.548 120.200 0.045 0.000 2.075 162 E HA 0.021 4.377 4.350 0.010 0.000 0.190 162 E C -0.073 176.558 176.600 0.051 0.000 0.969 162 E CA 0.711 57.139 56.400 0.046 0.000 0.815 162 E CB 0.379 30.104 29.700 0.043 0.000 0.776 162 E HN 0.723 nan 8.360 nan 0.000 0.457 163 S N -1.027 114.712 115.700 0.065 0.000 2.586 163 S HA 0.295 4.771 4.470 0.010 0.000 0.296 163 S C -1.270 173.436 174.600 0.177 0.000 1.120 163 S CA -0.884 57.373 58.200 0.095 0.000 0.927 163 S CB -0.345 62.891 63.200 0.060 0.000 1.114 163 S HN 0.142 nan 8.310 nan 0.000 0.453 164 F N 4.047 124.006 119.950 0.014 0.000 2.385 164 F HA 0.659 5.192 4.527 0.010 0.000 0.360 164 F C 0.451 176.287 175.800 0.060 0.000 1.122 164 F CA 0.143 58.167 58.000 0.040 0.000 1.090 164 F CB 1.162 40.190 39.000 0.046 0.000 1.150 164 F HN 1.010 nan 8.300 nan 0.000 0.472 165 T N 2.577 116.966 114.554 -0.275 0.000 2.804 165 T HA 0.874 5.230 4.350 0.010 0.000 0.290 165 T C -1.163 173.253 174.700 -0.474 0.000 1.099 165 T CA -0.939 60.970 62.100 -0.317 0.000 1.011 165 T CB 1.698 70.483 68.868 -0.139 0.000 1.291 165 T HN 0.762 nan 8.240 nan 0.000 0.523 166 A N 0.720 123.274 122.820 -0.443 0.000 2.422 166 A HA 0.682 5.008 4.320 0.010 0.000 0.302 166 A C -0.493 176.871 177.584 -0.366 0.000 1.041 166 A CA -0.818 50.852 52.037 -0.611 0.000 0.708 166 A CB 1.656 20.012 19.000 -1.073 0.000 1.257 166 A HN 0.984 nan 8.150 nan 0.000 0.414 167 V N 4.332 124.065 119.914 -0.302 0.000 2.390 167 V HA 0.053 4.179 4.120 0.010 0.000 0.260 167 V C 1.784 177.770 176.094 -0.179 0.000 1.043 167 V CA 0.614 62.804 62.300 -0.184 0.000 1.047 167 V CB 0.142 31.888 31.823 -0.128 0.000 1.066 167 V HN 1.009 nan 8.190 nan 0.000 0.481 168 V N 2.503 122.329 119.914 -0.146 0.000 2.490 168 V HA -0.035 4.091 4.120 0.010 0.000 0.250 168 V C 1.106 177.148 176.094 -0.087 0.000 1.061 168 V CA 0.994 63.222 62.300 -0.119 0.000 1.064 168 V CB -0.574 31.195 31.823 -0.090 0.000 0.670 168 V HN 0.676 nan 8.190 nan 0.000 0.461 169 K N 2.990 123.342 120.400 -0.080 0.000 2.316 169 K HA 0.383 4.709 4.320 0.010 0.000 0.289 169 K C -2.387 174.168 176.600 -0.076 0.000 1.070 169 K CA -1.670 54.574 56.287 -0.070 0.000 0.928 169 K CB 0.768 33.226 32.500 -0.069 0.000 1.039 169 K HN 0.389 nan 8.250 nan 0.000 0.480 170 P HA 0.068 nan 4.420 nan 0.000 0.272 170 P C -0.889 176.342 177.300 -0.114 0.000 1.230 170 P CA -0.429 62.633 63.100 -0.065 0.000 0.788 170 P CB 0.731 32.407 31.700 -0.040 0.000 0.949 171 A N 2.340 125.064 122.820 -0.160 0.000 2.260 171 A HA 0.419 4.745 4.320 0.010 0.000 0.314 171 A C -0.339 176.983 177.584 -0.438 0.000 1.257 171 A CA -0.539 51.294 52.037 -0.340 0.000 0.871 171 A CB -0.273 18.458 19.000 -0.448 0.000 1.166 171 A HN 0.441 nan 8.150 nan 0.000 0.522 172 N N 2.375 120.839 118.700 -0.393 0.000 2.609 172 N HA 0.492 5.238 4.740 0.010 0.000 0.234 172 N C -0.970 174.368 175.510 -0.287 0.000 1.001 172 N CA -0.103 52.797 53.050 -0.251 0.000 0.926 172 N CB 0.287 38.707 38.487 -0.113 0.000 1.130 172 N HN 0.490 nan 8.380 nan 0.000 0.510 173 F N 0.657 120.580 119.950 -0.045 0.000 2.403 173 F HA 0.556 5.089 4.527 0.010 0.000 0.320 173 F C 1.261 177.040 175.800 -0.035 0.000 1.176 173 F CA -1.126 56.848 58.000 -0.043 0.000 1.206 173 F CB 0.513 39.482 39.000 -0.051 0.000 1.235 173 F HN 0.245 nan 8.300 nan 0.000 0.565 174 A N 1.860 124.790 122.820 0.183 0.000 2.292 174 A HA 0.702 5.028 4.320 0.010 0.000 0.319 174 A C -1.432 176.207 177.584 0.091 0.000 1.206 174 A CA -0.510 51.589 52.037 0.103 0.000 0.835 174 A CB 0.843 19.876 19.000 0.054 0.000 1.164 174 A HN 0.681 nan 8.150 nan 0.000 0.505 175 L N 1.846 123.094 121.223 0.043 0.000 2.518 175 L HA 0.452 4.798 4.340 0.010 0.000 0.262 175 L C -0.241 176.620 176.870 -0.015 0.000 0.982 175 L CA 0.342 55.177 54.840 -0.008 0.000 0.873 175 L CB 0.246 42.265 42.059 -0.067 0.000 1.198 175 L HN 0.946 nan 8.230 nan 0.000 0.427 176 E N 3.408 123.601 120.200 -0.012 0.000 2.266 176 E HA -0.207 4.149 4.350 0.010 0.000 0.209 176 E C -0.593 176.004 176.600 -0.006 0.000 1.286 176 E CA 0.740 57.132 56.400 -0.013 0.000 0.677 176 E CB -0.775 28.913 29.700 -0.021 0.000 1.173 176 E HN 0.861 nan 8.360 nan 0.000 0.384 177 D N -0.171 120.228 120.400 -0.001 0.000 2.692 177 D HA -0.221 4.425 4.640 0.010 0.000 0.233 177 D C -0.057 176.243 176.300 0.001 0.000 1.172 177 D CA 1.610 55.610 54.000 0.000 0.000 0.636 177 D CB -0.245 40.554 40.800 -0.002 0.000 1.028 177 D HN 0.385 nan 8.370 nan 0.000 0.419 178 R N -0.634 119.869 120.500 0.005 0.000 2.644 178 R HA 0.298 4.644 4.340 0.010 0.000 0.257 178 R C -0.879 175.432 176.300 0.019 0.000 1.082 178 R CA -0.861 55.244 56.100 0.008 0.000 0.927 178 R CB 1.058 31.360 30.300 0.003 0.000 1.258 178 R HN 0.044 nan 8.270 nan 0.000 0.459 179 L N -0.484 120.753 121.223 0.023 0.000 2.343 179 L HA 0.642 4.988 4.340 0.010 0.000 0.275 179 L C -0.530 176.371 176.870 0.052 0.000 1.056 179 L CA 0.140 55.006 54.840 0.043 0.000 0.804 179 L CB 1.220 43.297 42.059 0.031 0.000 1.203 179 L HN 0.555 nan 8.230 nan 0.000 0.440 180 E N 1.061 121.321 120.200 0.100 0.000 2.277 180 E HA 0.547 4.903 4.350 0.010 0.000 0.266 180 E C -1.253 175.435 176.600 0.147 0.000 0.901 180 E CA -0.911 55.553 56.400 0.108 0.000 0.782 180 E CB 2.061 31.814 29.700 0.089 0.000 1.228 180 E HN 0.691 nan 8.360 nan 0.000 0.424 181 S N 1.493 117.251 115.700 0.096 0.000 2.498 181 S HA 0.295 4.771 4.470 0.010 0.000 0.317 181 S C -1.022 173.633 174.600 0.092 0.000 1.090 181 S CA -0.680 57.561 58.200 0.068 0.000 1.089 181 S CB 0.545 63.760 63.200 0.025 0.000 0.997 181 S HN 0.393 nan 8.310 nan 0.000 0.470 182 K N 5.293 125.763 120.400 0.118 0.000 2.324 182 K HA 0.598 4.924 4.320 0.010 0.000 0.253 182 K C -1.415 175.244 176.600 0.098 0.000 0.932 182 K CA -0.674 55.700 56.287 0.145 0.000 0.799 182 K CB 0.974 33.654 32.500 0.301 0.000 1.154 182 K HN 0.607 nan 8.250 nan 0.000 0.425 183 L N 1.929 123.232 121.223 0.133 0.000 2.333 183 L HA 0.358 4.704 4.340 0.010 0.000 0.269 183 L C -0.738 176.262 176.870 0.218 0.000 1.010 183 L CA -0.956 53.952 54.840 0.113 0.000 0.818 183 L CB 1.899 44.018 42.059 0.101 0.000 1.306 183 L HN 0.680 nan 8.230 nan 0.000 0.430 184 D N 0.905 121.353 120.400 0.080 0.000 2.461 184 D HA 0.237 4.883 4.640 0.010 0.000 0.240 184 D C -1.107 175.127 176.300 -0.110 0.000 1.094 184 D CA -0.268 53.766 54.000 0.056 0.000 0.868 184 D CB 0.442 41.278 40.800 0.061 0.000 1.062 184 D HN 0.087 nan 8.370 nan 0.000 0.530 185 Y N 1.692 121.945 120.300 -0.078 0.000 2.319 185 Y HA 0.317 4.873 4.550 0.010 0.000 0.328 185 Y C 0.718 176.679 175.900 0.102 0.000 1.133 185 Y CA 0.078 58.163 58.100 -0.026 0.000 1.265 185 Y CB 1.064 39.589 38.460 0.108 0.000 1.218 185 Y HN 0.193 nan 8.280 nan 0.000 0.508 186 Q N 3.328 123.252 119.800 0.207 0.000 2.309 186 Q HA 0.371 4.716 4.340 0.010 0.000 0.270 186 Q C -1.683 174.519 176.000 0.337 0.000 1.023 186 Q CA -1.048 54.908 55.803 0.256 0.000 0.758 186 Q CB 2.369 31.192 28.738 0.141 0.000 1.247 186 Q HN 0.434 nan 8.270 nan 0.000 0.455 187 L N 3.233 124.603 121.223 0.245 0.000 2.265 187 L HA 0.404 4.749 4.340 0.010 0.000 0.289 187 L C -0.830 176.005 176.870 -0.058 0.000 1.033 187 L CA -0.044 54.864 54.840 0.114 0.000 0.814 187 L CB 0.870 42.851 42.059 -0.130 0.000 1.203 187 L HN 0.483 nan 8.230 nan 0.000 0.423 188 R N 6.885 127.378 120.500 -0.011 0.000 2.246 188 R HA 0.572 4.917 4.340 0.010 0.000 0.332 188 R C -0.801 175.476 176.300 -0.038 0.000 0.974 188 R CA -0.512 55.563 56.100 -0.042 0.000 0.837 188 R CB 1.044 31.345 30.300 0.001 0.000 1.145 188 R HN 0.759 nan 8.270 nan 0.000 0.467 189 I N -0.888 119.640 120.570 -0.069 0.000 2.740 189 I HA 0.578 4.754 4.170 0.010 0.000 0.303 189 I C -0.146 176.084 176.117 0.188 0.000 1.044 189 I CA -0.885 60.432 61.300 0.028 0.000 1.064 189 I CB 2.402 40.333 38.000 -0.115 0.000 1.249 189 I HN 0.367 nan 8.210 nan 0.000 0.433 190 S N 3.414 119.294 115.700 0.300 0.000 2.500 190 S HA 0.579 5.055 4.470 0.010 0.000 0.301 190 S C -0.426 174.328 174.600 0.256 0.000 1.092 190 S CA -0.899 57.475 58.200 0.290 0.000 1.030 190 S CB 1.763 65.057 63.200 0.158 0.000 1.031 190 S HN 0.896 nan 8.310 nan 0.000 0.483 191 R N 1.928 122.411 120.500 -0.029 0.000 2.537 191 R HA 0.129 4.475 4.340 0.010 0.000 0.280 191 R C -0.045 176.013 176.300 -0.404 0.000 1.058 191 R CA 0.118 55.777 56.100 -0.735 0.000 1.057 191 R CB 0.254 29.957 30.300 -0.995 0.000 0.973 191 R HN 0.789 nan 8.270 nan 0.000 0.438 192 Q N 4.644 124.143 119.800 -0.501 0.000 2.837 192 Q HA 0.026 4.372 4.340 0.010 0.000 0.235 192 Q C -0.958 174.789 176.000 -0.422 0.000 1.348 192 Q CA -0.258 55.321 55.803 -0.373 0.000 0.990 192 Q CB -0.107 28.476 28.738 -0.258 0.000 1.570 192 Q HN 0.506 nan 8.270 nan 0.000 0.575 193 Y N -0.603 119.457 120.300 -0.399 0.000 2.480 193 Y HA 0.213 4.769 4.550 0.010 0.000 0.338 193 Y C 0.360 176.255 175.900 -0.009 0.000 1.220 193 Y CA -0.340 57.451 58.100 -0.515 0.000 1.430 193 Y CB 0.349 38.457 38.460 -0.587 0.000 1.311 193 Y HN 0.508 nan 8.280 nan 0.000 0.575 194 F N 0.062 119.978 119.950 -0.057 0.000 1.812 194 F HA -0.217 4.316 4.527 0.010 0.000 0.249 194 F C 1.858 177.726 175.800 0.114 0.000 1.281 194 F CA 1.079 59.083 58.000 0.006 0.000 1.195 194 F CB -1.134 37.758 39.000 -0.181 0.000 2.117 194 F HN 0.443 nan 8.300 nan 0.000 0.101 195 S N 1.027 116.919 115.700 0.319 0.000 2.423 195 S HA -0.266 4.209 4.470 0.010 0.000 0.238 195 S C 1.568 176.206 174.600 0.064 0.000 1.028 195 S CA 1.950 60.245 58.200 0.158 0.000 1.000 195 S CB -1.138 62.206 63.200 0.241 0.000 0.797 195 S HN 0.601 nan 8.310 nan 0.000 0.487 196 Y N 1.763 121.995 120.300 -0.115 0.000 2.293 196 Y HA 0.100 4.656 4.550 0.010 0.000 0.291 196 Y C 2.187 178.002 175.900 -0.142 0.000 1.137 196 Y CA -0.155 57.869 58.100 -0.126 0.000 1.202 196 Y CB -0.808 37.542 38.460 -0.182 0.000 0.990 196 Y HN 0.280 nan 8.280 nan 0.000 0.537 197 I N 0.436 120.998 120.570 -0.014 0.000 2.072 197 I HA -0.215 3.961 4.170 0.010 0.000 0.235 197 I C -0.534 175.478 176.117 -0.175 0.000 1.058 197 I CA 1.106 62.343 61.300 -0.106 0.000 1.320 197 I CB -1.724 36.188 38.000 -0.147 0.000 1.047 197 I HN 0.035 nan 8.210 nan 0.000 0.397 198 P HA -0.066 nan 4.420 nan 0.000 0.231 198 P C 0.622 177.866 177.300 -0.093 0.000 1.158 198 P CA 1.335 64.347 63.100 -0.148 0.000 0.763 198 P CB -0.049 31.554 31.700 -0.161 0.000 0.805 199 N N -2.182 116.453 118.700 -0.108 0.000 2.360 199 N HA 0.134 4.879 4.740 0.010 0.000 0.211 199 N C 0.934 176.404 175.510 -0.068 0.000 1.147 199 N CA 0.323 53.337 53.050 -0.061 0.000 0.866 199 N CB 0.793 39.236 38.487 -0.075 0.000 1.206 199 N HN 0.043 nan 8.380 nan 0.000 0.478 200 I N 0.793 121.268 120.570 -0.159 0.000 3.623 200 I HA 0.125 4.300 4.170 0.010 0.000 0.253 200 I C 2.084 177.981 176.117 -0.366 0.000 1.144 200 I CA 0.118 61.270 61.300 -0.246 0.000 1.461 200 I CB -0.872 37.050 38.000 -0.131 0.000 1.575 200 I HN -0.177 nan 8.210 nan 0.000 0.445 201 I N 1.630 122.068 120.570 -0.220 0.000 2.076 201 I HA -0.250 3.925 4.170 0.010 0.000 0.237 201 I C 2.780 178.679 176.117 -0.365 0.000 1.059 201 I CA 1.607 62.776 61.300 -0.218 0.000 1.317 201 I CB -0.976 36.975 38.000 -0.080 0.000 1.037 201 I HN 0.180 nan 8.210 nan 0.000 0.398 202 L N 0.668 121.666 121.223 -0.376 0.000 1.955 202 L HA -0.172 4.174 4.340 0.010 0.000 0.213 202 L C 0.202 176.606 176.870 -0.776 0.000 1.072 202 L CA 2.487 56.956 54.840 -0.619 0.000 0.755 202 L CB -2.437 39.351 42.059 -0.452 0.000 0.888 202 L HN 0.133 nan 8.230 nan 0.000 0.432 203 P HA -0.231 nan 4.420 nan 0.000 0.216 203 P C 1.976 178.932 177.300 -0.573 0.000 1.154 203 P CA 1.661 64.552 63.100 -0.349 0.000 0.865 203 P CB -0.062 31.467 31.700 -0.285 0.000 0.789 204 M N -1.657 117.470 119.600 -0.788 0.000 2.080 204 M HA -0.177 4.309 4.480 0.010 0.000 0.260 204 M C 1.934 177.921 176.300 -0.522 0.000 1.068 204 M CA 1.865 56.755 55.300 -0.682 0.000 1.109 204 M CB -0.653 31.623 32.600 -0.539 0.000 1.342 204 M HN -0.093 nan 8.290 nan 0.000 0.405 205 L N -0.911 119.918 121.223 -0.656 0.000 1.961 205 L HA -0.227 4.119 4.340 0.010 0.000 0.210 205 L C 2.193 178.364 176.870 -1.165 0.000 1.072 205 L CA 1.714 55.969 54.840 -0.974 0.000 0.749 205 L CB -1.027 40.458 42.059 -0.957 0.000 0.889 205 L HN 0.237 nan 8.230 nan 0.000 0.432 206 F N 0.591 120.099 119.950 -0.736 0.000 2.060 206 F HA -0.409 4.124 4.527 0.010 0.000 0.293 206 F C 2.543 178.118 175.800 -0.374 0.000 1.096 206 F CA 1.821 59.560 58.000 -0.435 0.000 1.241 206 F CB -0.753 38.126 39.000 -0.203 0.000 0.959 206 F HN 0.189 nan 8.300 nan 0.000 0.499 207 I N -0.927 119.579 120.570 -0.107 0.000 2.361 207 I HA -0.213 3.963 4.170 0.010 0.000 0.251 207 I C 2.178 178.183 176.117 -0.187 0.000 1.133 207 I CA 1.391 62.647 61.300 -0.073 0.000 1.413 207 I CB -0.543 37.479 38.000 0.036 0.000 1.073 207 I HN 0.193 nan 8.210 nan 0.000 0.424 208 L N 0.268 121.240 121.223 -0.419 0.000 2.093 208 L HA -0.057 4.288 4.340 0.010 0.000 0.208 208 L C 2.140 178.436 176.870 -0.957 0.000 1.085 208 L CA 1.746 56.150 54.840 -0.725 0.000 0.755 208 L CB -0.612 40.900 42.059 -0.912 0.000 0.904 208 L HN 0.127 nan 8.230 nan 0.000 0.435 209 F N 0.249 119.779 119.950 -0.699 0.000 2.039 209 F HA -0.133 4.399 4.527 0.009 0.000 0.294 209 F C 2.497 178.054 175.800 -0.406 0.000 1.130 209 F CA 1.139 58.792 58.000 -0.577 0.000 1.189 209 F CB -1.363 37.565 39.000 -0.119 0.000 0.983 209 F HN -0.029 nan 8.300 nan 0.000 0.471 210 I N 0.128 120.684 120.570 -0.024 0.000 2.227 210 I HA -0.446 3.730 4.170 0.010 0.000 0.250 210 I C 2.679 178.718 176.117 -0.130 0.000 1.087 210 I CA 1.886 63.153 61.300 -0.055 0.000 1.352 210 I CB -0.900 37.075 38.000 -0.041 0.000 1.043 210 I HN 0.265 nan 8.210 nan 0.000 0.425 211 S N 1.477 117.008 115.700 -0.282 0.000 2.374 211 S HA -0.215 4.261 4.470 0.010 0.000 0.227 211 S C 1.329 175.764 174.600 -0.275 0.000 1.037 211 S CA 1.869 59.876 58.200 -0.322 0.000 1.024 211 S CB -0.433 62.372 63.200 -0.657 0.000 0.861 211 S HN 0.656 nan 8.310 nan 0.000 0.456 212 W N 0.530 121.634 121.300 -0.327 0.000 2.926 212 W HA 0.597 5.262 4.660 0.008 0.000 0.419 212 W C 1.300 177.658 176.519 -0.269 0.000 0.993 212 W CA -0.557 56.385 57.345 -0.671 0.000 2.025 212 W CB -1.373 27.549 29.460 -0.897 0.000 1.152 212 W HN -0.008 nan 8.180 nan 0.000 0.659 213 T N 1.331 115.980 114.554 0.157 0.000 2.929 213 T HA -0.104 4.252 4.350 0.010 0.000 0.271 213 T C 1.937 176.771 174.700 0.224 0.000 1.085 213 T CA 2.164 64.362 62.100 0.164 0.000 1.125 213 T CB -0.144 68.745 68.868 0.036 0.000 0.874 213 T HN 0.333 nan 8.240 nan 0.000 0.494 214 A N -0.498 122.357 122.820 0.057 0.000 2.248 214 A HA 0.189 4.515 4.320 0.010 0.000 0.210 214 A C 1.646 179.350 177.584 0.200 0.000 1.174 214 A CA 0.452 52.526 52.037 0.062 0.000 0.750 214 A CB -0.876 18.093 19.000 -0.052 0.000 0.780 214 A HN 0.692 nan 8.150 nan 0.000 0.478 215 F N -2.347 117.734 119.950 0.218 0.000 2.710 215 F HA -0.002 4.530 4.527 0.008 0.000 0.298 215 F C 1.085 176.797 175.800 -0.147 0.000 1.137 215 F CA -0.293 57.677 58.000 -0.049 0.000 1.444 215 F CB 0.222 39.069 39.000 -0.256 0.000 1.111 215 F HN 0.445 nan 8.300 nan 0.000 0.580 216 W N 0.710 122.095 121.300 0.143 0.000 2.390 216 W HA 0.317 4.981 4.660 0.008 0.000 0.397 216 W C 0.215 176.769 176.519 0.059 0.000 0.839 216 W CA -0.065 57.325 57.345 0.076 0.000 2.576 216 W CB 0.499 29.994 29.460 0.058 0.000 1.346 216 W HN -0.246 nan 8.180 nan 0.000 0.708 217 S N -0.678 115.157 115.700 0.225 0.000 2.618 217 S HA 0.544 5.020 4.470 0.010 0.000 0.277 217 S C 0.419 175.092 174.600 0.122 0.000 1.138 217 S CA -0.171 58.124 58.200 0.158 0.000 0.844 217 S CB 1.902 65.188 63.200 0.144 0.000 1.127 217 S HN -0.053 nan 8.310 nan 0.000 0.474 218 T N 1.216 115.835 114.554 0.109 0.000 2.975 218 T HA 0.205 4.561 4.350 0.010 0.000 0.261 218 T C 0.204 174.988 174.700 0.141 0.000 0.984 218 T CA 0.125 62.290 62.100 0.108 0.000 0.911 218 T CB 0.070 68.985 68.868 0.078 0.000 1.127 218 T HN 0.712 nan 8.240 nan 0.000 0.514 219 S N 1.906 117.683 115.700 0.129 0.000 2.448 219 S HA 0.318 4.794 4.470 0.010 0.000 0.279 219 S C 0.594 175.293 174.600 0.165 0.000 1.195 219 S CA -0.723 57.561 58.200 0.140 0.000 1.051 219 S CB 0.738 63.993 63.200 0.093 0.000 0.948 219 S HN 0.219 nan 8.310 nan 0.000 0.493 220 Y N 2.847 123.156 120.300 0.015 0.000 2.070 220 Y HA -0.152 4.402 4.550 0.007 0.000 0.279 220 Y C 2.455 178.320 175.900 -0.057 0.000 1.134 220 Y CA 2.156 60.200 58.100 -0.094 0.000 1.113 220 Y CB -0.456 37.795 38.460 -0.347 0.000 0.981 220 Y HN 0.748 nan 8.280 nan 0.000 0.487 221 E N 0.304 120.536 120.200 0.055 0.000 2.108 221 E HA -0.273 4.083 4.350 0.010 0.000 0.203 221 E C 2.230 178.799 176.600 -0.051 0.000 1.022 221 E CA 1.614 58.000 56.400 -0.023 0.000 0.823 221 E CB -0.616 29.105 29.700 0.035 0.000 0.744 221 E HN 0.516 nan 8.360 nan 0.000 0.456 222 A N 0.347 123.162 122.820 -0.008 0.000 2.066 222 A HA -0.097 4.229 4.320 0.010 0.000 0.218 222 A C 1.852 179.418 177.584 -0.030 0.000 1.157 222 A CA 1.193 53.224 52.037 -0.009 0.000 0.670 222 A CB -0.232 18.780 19.000 0.020 0.000 0.804 222 A HN 0.171 nan 8.150 nan 0.000 0.453 223 N N -0.077 118.593 118.700 -0.050 0.000 2.336 223 N HA -0.071 4.675 4.740 0.010 0.000 0.177 223 N C 1.851 177.281 175.510 -0.133 0.000 1.018 223 N CA 1.625 54.639 53.050 -0.060 0.000 0.878 223 N CB -0.386 38.098 38.487 -0.005 0.000 0.997 223 N HN 0.432 nan 8.380 nan 0.000 0.433 224 V N -1.518 118.238 119.914 -0.263 0.000 2.358 224 V HA -0.134 3.992 4.120 0.010 0.000 0.246 224 V C 2.022 178.036 176.094 -0.132 0.000 1.047 224 V CA 1.832 63.973 62.300 -0.265 0.000 1.035 224 V CB -1.379 30.192 31.823 -0.421 0.000 0.658 224 V HN 0.088 nan 8.190 nan 0.000 0.452 225 T N 1.193 115.682 114.554 -0.109 0.000 2.635 225 T HA -0.157 4.199 4.350 0.010 0.000 0.267 225 T C 1.890 176.568 174.700 -0.036 0.000 1.040 225 T CA 2.271 64.337 62.100 -0.057 0.000 1.156 225 T CB -0.421 68.422 68.868 -0.041 0.000 0.863 225 T HN 0.301 nan 8.240 nan 0.000 0.430 226 L N 1.099 122.300 121.223 -0.036 0.000 1.921 226 L HA -0.108 4.238 4.340 0.010 0.000 0.219 226 L C 2.729 179.593 176.870 -0.009 0.000 1.081 226 L CA 1.876 56.702 54.840 -0.024 0.000 0.771 226 L CB -1.297 40.745 42.059 -0.028 0.000 0.888 226 L HN 0.180 nan 8.230 nan 0.000 0.433 227 V N -0.915 118.987 119.914 -0.021 0.000 2.453 227 V HA -0.250 3.876 4.120 0.010 0.000 0.252 227 V C 2.548 178.712 176.094 0.117 0.000 1.068 227 V CA 1.272 63.584 62.300 0.021 0.000 1.070 227 V CB -0.570 31.252 31.823 -0.003 0.000 0.664 227 V HN 0.279 nan 8.190 nan 0.000 0.461 228 V N -0.515 119.431 119.914 0.053 0.000 2.379 228 V HA -0.144 3.982 4.120 0.010 0.000 0.243 228 V C 2.550 178.671 176.094 0.045 0.000 1.035 228 V CA 1.993 64.329 62.300 0.059 0.000 1.035 228 V CB -0.020 31.811 31.823 0.013 0.000 0.673 228 V HN 0.560 nan 8.190 nan 0.000 0.457 229 S N 0.478 116.192 115.700 0.024 0.000 2.387 229 S HA -0.233 4.242 4.470 0.010 0.000 0.230 229 S C 2.089 176.706 174.600 0.028 0.000 1.035 229 S CA 2.109 60.318 58.200 0.014 0.000 1.014 229 S CB -0.444 62.758 63.200 0.003 0.000 0.836 229 S HN 0.885 nan 8.310 nan 0.000 0.466 230 T N 0.646 115.246 114.554 0.075 0.000 2.904 230 T HA 0.054 4.410 4.350 0.010 0.000 0.267 230 T C 1.732 176.428 174.700 -0.007 0.000 1.059 230 T CA 0.797 62.968 62.100 0.118 0.000 1.137 230 T CB -0.509 68.492 68.868 0.222 0.000 0.879 230 T HN 0.230 nan 8.240 nan 0.000 0.467 231 L N 0.938 122.131 121.223 -0.049 0.000 2.079 231 L HA 0.100 4.446 4.340 0.010 0.000 0.210 231 L C 2.239 178.980 176.870 -0.214 0.000 1.081 231 L CA 1.289 55.884 54.840 -0.408 0.000 0.752 231 L CB -0.808 41.203 42.059 -0.079 0.000 0.896 231 L HN 0.319 nan 8.230 nan 0.000 0.433 232 I N -0.491 120.033 120.570 -0.077 0.000 2.113 232 I HA -0.317 3.858 4.170 0.010 0.000 0.238 232 I C 2.550 178.629 176.117 -0.063 0.000 1.070 232 I CA 1.344 62.615 61.300 -0.048 0.000 1.332 232 I CB -0.599 37.383 38.000 -0.029 0.000 1.044 232 I HN 0.370 nan 8.210 nan 0.000 0.402 233 A N -0.258 122.536 122.820 -0.044 0.000 2.042 233 A HA -0.345 3.981 4.320 0.010 0.000 0.222 233 A C 2.067 179.676 177.584 0.043 0.000 1.167 233 A CA 2.426 54.446 52.037 -0.028 0.000 0.649 233 A CB -1.098 17.936 19.000 0.058 0.000 0.809 233 A HN 0.648 nan 8.150 nan 0.000 0.457 234 H N -0.683 118.313 119.070 -0.122 0.000 2.403 234 H HA 0.106 4.668 4.556 0.010 0.000 0.298 234 H C 1.706 176.943 175.328 -0.152 0.000 1.059 234 H CA 1.522 57.476 56.048 -0.158 0.000 1.363 234 H CB -0.188 29.242 29.762 -0.552 0.000 1.410 234 H HN 0.418 nan 8.280 nan 0.000 0.528 235 I N 0.511 121.007 120.570 -0.124 0.000 2.264 235 I HA -0.286 3.890 4.170 0.010 0.000 0.248 235 I C 2.694 178.747 176.117 -0.107 0.000 1.111 235 I CA 1.016 62.286 61.300 -0.049 0.000 1.382 235 I CB -0.498 37.526 38.000 0.039 0.000 1.060 235 I HN 0.439 nan 8.210 nan 0.000 0.418 236 A N 1.148 123.871 122.820 -0.162 0.000 1.841 236 A HA -0.235 4.091 4.320 0.010 0.000 0.216 236 A C 2.164 179.563 177.584 -0.308 0.000 1.199 236 A CA 1.748 53.626 52.037 -0.264 0.000 0.621 236 A CB -1.273 17.494 19.000 -0.389 0.000 0.835 236 A HN 0.330 nan 8.150 nan 0.000 0.445 237 F N 0.015 119.853 119.950 -0.186 0.000 2.065 237 F HA -0.285 4.247 4.527 0.009 0.000 0.298 237 F C 2.330 177.990 175.800 -0.234 0.000 1.112 237 F CA 1.857 59.729 58.000 -0.213 0.000 1.212 237 F CB -0.711 38.142 39.000 -0.246 0.000 0.975 237 F HN 0.364 nan 8.300 nan 0.000 0.476 238 N N 0.825 119.424 118.700 -0.169 0.000 2.060 238 N HA -0.239 4.507 4.740 0.010 0.000 0.195 238 N C 1.666 177.154 175.510 -0.035 0.000 1.028 238 N CA 1.973 54.948 53.050 -0.125 0.000 0.861 238 N CB -0.355 38.094 38.487 -0.063 0.000 1.029 238 N HN 0.263 nan 8.380 nan 0.000 0.428 239 I N -0.520 120.020 120.570 -0.050 0.000 2.163 239 I HA -0.195 3.981 4.170 0.010 0.000 0.240 239 I C 2.061 178.146 176.117 -0.053 0.000 1.081 239 I CA 0.484 61.756 61.300 -0.046 0.000 1.353 239 I CB -0.316 37.650 38.000 -0.058 0.000 1.054 239 I HN 0.226 nan 8.210 nan 0.000 0.407 240 L N 0.296 121.475 121.223 -0.072 0.000 2.211 240 L HA -0.241 4.105 4.340 0.010 0.000 0.216 240 L C 2.083 178.938 176.870 -0.025 0.000 1.092 240 L CA 1.803 56.608 54.840 -0.059 0.000 0.767 240 L CB -0.346 41.670 42.059 -0.072 0.000 0.894 240 L HN 0.027 nan 8.230 nan 0.000 0.437 241 V N -1.069 118.842 119.914 -0.005 0.000 2.521 241 V HA -0.116 4.010 4.120 0.010 0.000 0.239 241 V C 2.283 178.357 176.094 -0.033 0.000 1.053 241 V CA 1.230 63.542 62.300 0.019 0.000 1.073 241 V CB -0.141 31.725 31.823 0.073 0.000 0.746 241 V HN 0.538 nan 8.190 nan 0.000 0.476 242 E N -0.321 119.855 120.200 -0.040 0.000 2.396 242 E HA -0.225 4.131 4.350 0.010 0.000 0.200 242 E C 1.911 178.456 176.600 -0.092 0.000 1.023 242 E CA 1.489 57.846 56.400 -0.073 0.000 0.857 242 E CB 0.085 29.762 29.700 -0.039 0.000 0.775 242 E HN 0.545 nan 8.360 nan 0.000 0.525 243 T N 0.351 114.861 114.554 -0.073 0.000 2.814 243 T HA 0.007 4.363 4.350 0.010 0.000 0.254 243 T C 1.252 175.907 174.700 -0.076 0.000 1.037 243 T CA 0.462 62.521 62.100 -0.068 0.000 1.143 243 T CB 0.003 68.839 68.868 -0.053 0.000 0.866 243 T HN 0.136 nan 8.240 nan 0.000 0.431 244 N N 1.647 120.305 118.700 -0.069 0.000 2.441 244 N HA 0.182 4.928 4.740 0.010 0.000 0.225 244 N C -1.077 174.348 175.510 -0.142 0.000 1.208 244 N CA 0.145 53.161 53.050 -0.055 0.000 0.847 244 N CB 0.154 38.647 38.487 0.010 0.000 1.121 244 N HN 0.191 nan 8.380 nan 0.000 0.479 245 L N 0.908 121.991 121.223 -0.233 0.000 2.526 245 L HA 0.453 4.799 4.340 0.010 0.000 0.263 245 L C -2.354 174.285 176.870 -0.384 0.000 0.943 245 L CA -1.800 52.771 54.840 -0.450 0.000 0.859 245 L CB 2.516 44.250 42.059 -0.542 0.000 1.313 245 L HN -0.074 nan 8.230 nan 0.000 0.406 246 P HA 0.173 nan 4.420 nan 0.000 0.274 246 P C -0.998 176.138 177.300 -0.273 0.000 1.256 246 P CA -0.505 62.417 63.100 -0.296 0.000 0.795 246 P CB 0.588 32.142 31.700 -0.243 0.000 1.038 247 K N 1.241 121.540 120.400 -0.169 0.000 2.278 247 K HA 0.117 4.443 4.320 0.010 0.000 0.237 247 K C 0.612 177.116 176.600 -0.161 0.000 1.229 247 K CA 0.167 56.364 56.287 -0.151 0.000 1.155 247 K CB -1.345 31.099 32.500 -0.093 0.000 1.590 247 K HN 0.545 nan 8.250 nan 0.000 0.290 248 T N -0.902 113.491 114.554 -0.269 0.000 2.906 248 T HA 0.119 4.475 4.350 0.010 0.000 0.320 248 T C -1.455 173.058 174.700 -0.311 0.000 1.088 248 T CA -0.912 60.956 62.100 -0.387 0.000 1.120 248 T CB 0.702 68.976 68.868 -0.989 0.000 1.000 248 T HN 0.164 nan 8.240 nan 0.000 0.550 249 P HA 0.204 nan 4.420 nan 0.000 0.261 249 P C -0.437 176.899 177.300 0.059 0.000 1.268 249 P CA -0.028 63.068 63.100 -0.006 0.000 0.833 249 P CB -0.232 31.526 31.700 0.097 0.000 1.231 250 Y N -2.125 118.196 120.300 0.035 0.000 2.772 250 Y HA 0.805 5.361 4.550 0.010 0.000 0.324 250 Y C -0.005 175.929 175.900 0.058 0.000 1.169 250 Y CA -2.268 55.854 58.100 0.036 0.000 1.198 250 Y CB 0.065 38.544 38.460 0.030 0.000 1.402 250 Y HN -0.361 nan 8.280 nan 0.000 0.577 251 M N 2.184 121.947 119.600 0.272 0.000 2.205 251 M HA 0.415 4.901 4.480 0.010 0.000 0.344 251 M C -0.679 175.865 176.300 0.407 0.000 1.085 251 M CA -0.411 55.027 55.300 0.230 0.000 1.001 251 M CB 1.364 34.116 32.600 0.254 0.000 1.626 251 M HN 0.866 nan 8.290 nan 0.000 0.442 252 T N 2.168 116.924 114.554 0.336 0.000 2.828 252 T HA 0.158 4.513 4.350 0.010 0.000 0.290 252 T C 0.648 175.778 174.700 0.716 0.000 1.019 252 T CA -0.335 62.070 62.100 0.509 0.000 1.031 252 T CB 0.452 69.530 68.868 0.350 0.000 1.001 252 T HN 0.688 nan 8.240 nan 0.000 0.531 253 Y N 1.939 122.674 120.300 0.724 0.000 2.133 253 Y HA -0.109 4.447 4.550 0.010 0.000 0.287 253 Y C 2.758 178.801 175.900 0.238 0.000 1.134 253 Y CA 2.375 60.767 58.100 0.485 0.000 1.133 253 Y CB -1.225 37.617 38.460 0.636 0.000 0.987 253 Y HN 0.830 nan 8.280 nan 0.000 0.502 254 T N -2.068 112.622 114.554 0.228 0.000 2.929 254 T HA -0.070 4.285 4.350 0.010 0.000 0.271 254 T C 2.131 176.890 174.700 0.099 0.000 1.085 254 T CA 0.984 63.129 62.100 0.075 0.000 1.125 254 T CB -1.147 67.879 68.868 0.264 0.000 0.874 254 T HN 0.454 nan 8.240 nan 0.000 0.494 255 G N 0.996 109.902 108.800 0.177 0.000 2.448 255 G HA2 0.182 4.148 3.960 0.010 0.000 0.218 255 G HA3 0.182 4.148 3.960 0.010 0.000 0.218 255 G C 1.669 176.675 174.900 0.177 0.000 1.135 255 G CA 0.584 45.783 45.100 0.165 0.000 0.784 255 G HN 0.673 nan 8.290 nan 0.000 0.543 256 A N 1.701 124.592 122.820 0.118 0.000 1.823 256 A HA 0.087 4.412 4.320 0.010 0.000 0.214 256 A C 2.383 180.013 177.584 0.076 0.000 1.225 256 A CA 1.338 53.430 52.037 0.091 0.000 0.604 256 A CB -0.676 18.281 19.000 -0.071 0.000 0.878 256 A HN 0.652 nan 8.150 nan 0.000 0.450 257 I N -1.577 118.909 120.570 -0.141 0.000 2.502 257 I HA -0.209 3.967 4.170 0.010 0.000 0.258 257 I C 2.093 178.238 176.117 0.045 0.000 1.172 257 I CA 2.056 63.280 61.300 -0.126 0.000 1.430 257 I CB -0.245 37.568 38.000 -0.313 0.000 1.086 257 I HN 0.357 nan 8.210 nan 0.000 0.440 258 I N 0.102 120.740 120.570 0.112 0.000 2.353 258 I HA -0.217 3.959 4.170 0.010 0.000 0.248 258 I C 2.222 178.567 176.117 0.380 0.000 1.119 258 I CA 1.202 62.628 61.300 0.209 0.000 1.417 258 I CB -0.107 37.980 38.000 0.144 0.000 1.078 258 I HN 0.322 nan 8.210 nan 0.000 0.421 259 F N 0.086 120.193 119.950 0.260 0.000 2.270 259 F HA -0.106 4.428 4.527 0.011 0.000 0.295 259 F C 2.263 178.261 175.800 0.330 0.000 1.087 259 F CA 1.167 59.388 58.000 0.369 0.000 1.365 259 F CB -0.150 38.984 39.000 0.223 0.000 1.056 259 F HN -0.054 nan 8.300 nan 0.000 0.506 260 M N 0.486 120.299 119.600 0.356 0.000 2.082 260 M HA -0.268 4.218 4.480 0.010 0.000 0.258 260 M C 2.169 178.616 176.300 0.245 0.000 1.071 260 M CA 1.996 57.459 55.300 0.272 0.000 1.103 260 M CB -0.583 32.134 32.600 0.195 0.000 1.307 260 M HN 0.195 nan 8.290 nan 0.000 0.409 261 I N -0.399 120.258 120.570 0.145 0.000 2.236 261 I HA -0.346 3.830 4.170 0.010 0.000 0.249 261 I C 2.224 178.381 176.117 0.067 0.000 1.102 261 I CA 1.749 63.064 61.300 0.026 0.000 1.365 261 I CB -1.479 36.412 38.000 -0.183 0.000 1.051 261 I HN 0.335 nan 8.210 nan 0.000 0.420 262 Y N 0.604 120.902 120.300 -0.002 0.000 2.241 262 Y HA -0.234 4.322 4.550 0.009 0.000 0.286 262 Y C 2.360 178.314 175.900 0.090 0.000 1.166 262 Y CA 1.259 59.336 58.100 -0.038 0.000 1.203 262 Y CB -0.388 37.936 38.460 -0.227 0.000 0.977 262 Y HN 0.088 nan 8.280 nan 0.000 0.529 263 L N -2.061 119.319 121.223 0.261 0.000 2.109 263 L HA -0.135 4.210 4.340 0.010 0.000 0.207 263 L C 1.961 179.041 176.870 0.350 0.000 1.086 263 L CA 1.395 56.392 54.840 0.262 0.000 0.760 263 L CB -1.361 40.810 42.059 0.186 0.000 0.910 263 L HN 0.093 nan 8.230 nan 0.000 0.437 264 F N -1.837 118.220 119.950 0.179 0.000 2.269 264 F HA -0.206 4.327 4.527 0.009 0.000 0.301 264 F C 2.191 178.110 175.800 0.198 0.000 1.082 264 F CA 0.948 59.049 58.000 0.170 0.000 1.360 264 F CB -0.891 38.225 39.000 0.193 0.000 1.041 264 F HN 0.075 nan 8.300 nan 0.000 0.512 265 Y N -2.468 118.020 120.300 0.313 0.000 2.395 265 Y HA -0.139 4.417 4.550 0.009 0.000 0.293 265 Y C 2.240 178.320 175.900 0.300 0.000 1.123 265 Y CA 0.754 58.991 58.100 0.228 0.000 1.227 265 Y CB -0.535 37.981 38.460 0.094 0.000 1.012 265 Y HN 0.015 nan 8.280 nan 0.000 0.552 266 F N 0.005 120.124 119.950 0.282 0.000 2.094 266 F HA -0.134 4.400 4.527 0.011 0.000 0.291 266 F C 2.429 178.344 175.800 0.191 0.000 1.109 266 F CA 1.461 59.578 58.000 0.196 0.000 1.221 266 F CB -0.857 38.224 39.000 0.134 0.000 1.014 266 F HN -0.114 nan 8.300 nan 0.000 0.473 267 V N -0.668 119.379 119.914 0.222 0.000 2.759 267 V HA -0.004 4.122 4.120 0.010 0.000 0.256 267 V C 2.192 178.520 176.094 0.390 0.000 1.080 267 V CA 1.356 63.748 62.300 0.154 0.000 1.101 267 V CB -1.710 30.152 31.823 0.066 0.000 0.698 267 V HN 0.333 nan 8.190 nan 0.000 0.477 268 A N 0.545 123.678 122.820 0.522 0.000 1.855 268 A HA -0.072 4.254 4.320 0.010 0.000 0.215 268 A C 2.390 180.110 177.584 0.227 0.000 1.191 268 A CA 2.065 54.394 52.037 0.487 0.000 0.613 268 A CB -1.022 18.194 19.000 0.360 0.000 0.829 268 A HN 0.426 nan 8.150 nan 0.000 0.442 269 V N 0.437 120.437 119.914 0.144 0.000 2.469 269 V HA -0.252 3.874 4.120 0.010 0.000 0.251 269 V C 2.425 178.519 176.094 0.001 0.000 1.064 269 V CA 1.748 64.080 62.300 0.054 0.000 1.066 269 V CB -0.564 31.288 31.823 0.048 0.000 0.667 269 V HN 0.507 nan 8.190 nan 0.000 0.461 270 I N -0.400 120.127 120.570 -0.071 0.000 2.179 270 I HA -0.157 4.019 4.170 0.010 0.000 0.242 270 I C 2.527 178.662 176.117 0.030 0.000 1.088 270 I CA 1.513 62.753 61.300 -0.101 0.000 1.357 270 I CB -1.065 36.829 38.000 -0.176 0.000 1.051 270 I HN 0.451 nan 8.210 nan 0.000 0.409 271 E N 1.251 121.512 120.200 0.101 0.000 2.000 271 E HA -0.201 4.155 4.350 0.010 0.000 0.199 271 E C 2.250 178.927 176.600 0.129 0.000 1.011 271 E CA 2.725 59.185 56.400 0.101 0.000 0.836 271 E CB -0.347 29.412 29.700 0.098 0.000 0.778 271 E HN 0.277 nan 8.360 nan 0.000 0.462 272 V N 0.016 120.036 119.914 0.177 0.000 2.311 272 V HA -0.327 3.799 4.120 0.010 0.000 0.256 272 V C 2.441 178.720 176.094 0.308 0.000 1.077 272 V CA 2.791 65.220 62.300 0.216 0.000 1.067 272 V CB -1.792 30.125 31.823 0.156 0.000 0.659 272 V HN 0.186 nan 8.190 nan 0.000 0.451 273 T N -0.273 114.446 114.554 0.275 0.000 2.777 273 T HA -0.099 4.257 4.350 0.010 0.000 0.266 273 T C 1.963 176.765 174.700 0.170 0.000 1.040 273 T CA 1.733 64.006 62.100 0.289 0.000 1.141 273 T CB -0.219 68.758 68.868 0.181 0.000 0.868 273 T HN 0.340 nan 8.240 nan 0.000 0.444 274 V N 1.513 121.502 119.914 0.124 0.000 2.307 274 V HA -0.103 4.022 4.120 0.010 0.000 0.245 274 V C 2.343 178.498 176.094 0.101 0.000 1.045 274 V CA 1.477 63.839 62.300 0.103 0.000 1.024 274 V CB -0.506 31.353 31.823 0.060 0.000 0.651 274 V HN 0.511 nan 8.190 nan 0.000 0.449 275 Q N -1.253 118.603 119.800 0.093 0.000 2.594 275 Q HA -0.231 4.115 4.340 0.010 0.000 0.215 275 Q C 1.270 177.341 176.000 0.118 0.000 0.962 275 Q CA 1.319 57.168 55.803 0.076 0.000 1.003 275 Q CB -0.142 28.639 28.738 0.071 0.000 1.000 275 Q HN 0.888 nan 8.270 nan 0.000 0.571 276 H N -2.193 116.861 119.070 -0.026 0.000 2.237 276 H HA 0.008 4.567 4.556 0.006 0.000 0.187 276 H C -0.052 175.232 175.328 -0.074 0.000 0.879 276 H CA -0.147 55.834 56.048 -0.113 0.000 0.932 276 H CB -0.055 29.503 29.762 -0.340 0.000 1.159 276 H HN 0.269 nan 8.280 nan 0.000 0.388 277 Y N 1.288 121.541 120.300 -0.077 0.000 2.550 277 Y HA 0.255 4.810 4.550 0.009 0.000 0.351 277 Y C 0.252 176.095 175.900 -0.094 0.000 1.160 277 Y CA 0.543 58.583 58.100 -0.100 0.000 1.337 277 Y CB -0.131 38.305 38.460 -0.039 0.000 1.196 277 Y HN 0.357 nan 8.280 nan 0.000 0.498 278 L N -0.035 121.103 121.223 -0.141 0.000 4.269 278 L HA 0.197 4.543 4.340 0.010 0.000 0.423 278 L C 0.426 177.216 176.870 -0.133 0.000 1.158 278 L CA 0.128 54.890 54.840 -0.129 0.000 1.472 278 L CB 0.090 42.128 42.059 -0.035 0.000 1.521 278 L HN 0.031 nan 8.230 nan 0.000 0.603 279 K N -1.029 119.259 120.400 -0.187 0.000 2.554 279 K HA 0.195 4.521 4.320 0.010 0.000 0.211 279 K C 1.150 177.605 176.600 -0.242 0.000 1.226 279 K CA 0.987 57.169 56.287 -0.175 0.000 1.025 279 K CB 1.029 33.456 32.500 -0.122 0.000 1.021 279 K HN 0.224 nan 8.250 nan 0.000 0.600 280 V N -1.432 118.283 119.914 -0.332 0.000 3.263 280 V HA 0.240 4.365 4.120 0.010 0.000 0.248 280 V C 0.337 176.269 176.094 -0.270 0.000 1.145 280 V CA -0.037 62.075 62.300 -0.313 0.000 1.107 280 V CB 0.150 31.745 31.823 -0.380 0.000 0.797 280 V HN -0.010 nan 8.190 nan 0.000 0.467 281 E N 2.022 122.028 120.200 -0.323 0.000 2.257 281 E HA 0.268 4.624 4.350 0.010 0.000 0.278 281 E C 0.306 176.792 176.600 -0.191 0.000 1.049 281 E CA 0.112 56.343 56.400 -0.282 0.000 0.876 281 E CB 1.432 30.925 29.700 -0.346 0.000 1.035 281 E HN 0.389 nan 8.360 nan 0.000 0.419 282 S N 2.985 118.597 115.700 -0.146 0.000 3.188 282 S HA -0.084 4.392 4.470 0.010 0.000 0.257 282 S C 0.840 175.382 174.600 -0.096 0.000 1.163 282 S CA 0.356 58.490 58.200 -0.110 0.000 1.259 282 S CB -0.383 62.765 63.200 -0.087 0.000 0.995 282 S HN 0.375 nan 8.310 nan 0.000 0.474 283 Q N 0.949 120.685 119.800 -0.107 0.000 2.465 283 Q HA 0.186 4.532 4.340 0.010 0.000 0.361 283 Q C -2.032 173.921 176.000 -0.080 0.000 0.957 283 Q CA -1.953 53.797 55.803 -0.087 0.000 1.065 283 Q CB 0.262 28.947 28.738 -0.089 0.000 1.274 283 Q HN 0.235 nan 8.270 nan 0.000 0.421 284 P HA -0.109 nan 4.420 nan 0.000 0.228 284 P C 0.866 178.131 177.300 -0.058 0.000 1.151 284 P CA 1.025 64.086 63.100 -0.066 0.000 0.770 284 P CB 0.156 31.821 31.700 -0.059 0.000 0.786 285 A N 0.202 122.989 122.820 -0.056 0.000 1.881 285 A HA -0.299 4.027 4.320 0.010 0.000 0.219 285 A C 2.405 179.956 177.584 -0.056 0.000 1.215 285 A CA 2.368 54.374 52.037 -0.052 0.000 0.648 285 A CB -1.091 17.881 19.000 -0.048 0.000 0.832 285 A HN 0.065 nan 8.150 nan 0.000 0.455 286 R N -0.848 119.618 120.500 -0.057 0.000 2.062 286 R HA 0.191 4.537 4.340 0.010 0.000 0.226 286 R C 2.332 178.593 176.300 -0.065 0.000 1.125 286 R CA 1.458 57.524 56.100 -0.058 0.000 0.966 286 R CB -0.826 29.443 30.300 -0.051 0.000 0.861 286 R HN 0.460 nan 8.270 nan 0.000 0.433 287 A N 0.780 123.563 122.820 -0.062 0.000 1.862 287 A HA -0.238 4.088 4.320 0.010 0.000 0.217 287 A C 2.277 179.813 177.584 -0.079 0.000 1.251 287 A CA 2.436 54.436 52.037 -0.060 0.000 0.673 287 A CB -1.619 17.351 19.000 -0.050 0.000 0.843 287 A HN 0.466 nan 8.150 nan 0.000 0.458 288 A N -1.392 121.383 122.820 -0.075 0.000 2.204 288 A HA -0.110 4.216 4.320 0.010 0.000 0.220 288 A C 2.317 179.830 177.584 -0.119 0.000 1.165 288 A CA 2.342 54.323 52.037 -0.094 0.000 0.671 288 A CB -0.824 18.131 19.000 -0.073 0.000 0.792 288 A HN 0.642 nan 8.150 nan 0.000 0.473 289 S N -0.678 114.959 115.700 -0.106 0.000 2.348 289 S HA -0.034 4.442 4.470 0.010 0.000 0.219 289 S C 1.883 176.396 174.600 -0.146 0.000 1.033 289 S CA 0.917 59.050 58.200 -0.113 0.000 0.974 289 S CB -0.380 62.769 63.200 -0.086 0.000 0.868 289 S HN 0.512 nan 8.310 nan 0.000 0.459 290 I N 1.380 121.866 120.570 -0.140 0.000 2.039 290 I HA -0.235 3.941 4.170 0.010 0.000 0.233 290 I C 2.492 178.440 176.117 -0.281 0.000 1.040 290 I CA 1.865 63.060 61.300 -0.175 0.000 1.308 290 I CB -1.491 36.429 38.000 -0.132 0.000 1.035 290 I HN 0.333 nan 8.210 nan 0.000 0.392 291 T N 0.584 114.968 114.554 -0.283 0.000 2.668 291 T HA -0.309 4.047 4.350 0.010 0.000 0.265 291 T C 2.038 176.431 174.700 -0.513 0.000 1.041 291 T CA 1.700 63.565 62.100 -0.391 0.000 1.160 291 T CB -0.410 68.319 68.868 -0.233 0.000 0.857 291 T HN 0.198 nan 8.240 nan 0.000 0.455 292 R N 0.886 121.155 120.500 -0.385 0.000 2.092 292 R HA 0.144 4.489 4.340 0.010 0.000 0.231 292 R C 2.609 178.675 176.300 -0.389 0.000 1.119 292 R CA 1.532 57.395 56.100 -0.394 0.000 0.970 292 R CB -1.007 29.139 30.300 -0.256 0.000 0.864 292 R HN 0.499 nan 8.270 nan 0.000 0.440 293 A N -0.031 122.588 122.820 -0.334 0.000 1.855 293 A HA -0.102 4.224 4.320 0.010 0.000 0.215 293 A C 2.289 179.662 177.584 -0.352 0.000 1.191 293 A CA 1.692 53.565 52.037 -0.273 0.000 0.613 293 A CB -0.750 18.130 19.000 -0.201 0.000 0.829 293 A HN 0.340 nan 8.150 nan 0.000 0.442 294 S N 0.081 115.460 115.700 -0.535 0.000 2.407 294 S HA -0.338 4.138 4.470 0.010 0.000 0.244 294 S C 1.907 176.065 174.600 -0.737 0.000 1.077 294 S CA 2.100 59.773 58.200 -0.880 0.000 1.159 294 S CB -0.561 61.520 63.200 -1.864 0.000 1.045 294 S HN 0.641 nan 8.310 nan 0.000 0.438 295 R N 0.050 120.098 120.500 -0.754 0.000 2.276 295 R HA -0.100 4.246 4.340 0.010 0.000 0.243 295 R C 1.576 177.781 176.300 -0.159 0.000 1.161 295 R CA 1.130 56.938 56.100 -0.486 0.000 1.007 295 R CB -0.324 29.450 30.300 -0.878 0.000 0.867 295 R HN 0.400 nan 8.270 nan 0.000 0.472 296 I N -1.192 119.269 120.570 -0.183 0.000 3.565 296 I HA 0.076 4.252 4.170 0.010 0.000 0.287 296 I C 2.288 178.376 176.117 -0.049 0.000 1.193 296 I CA 0.588 61.842 61.300 -0.077 0.000 1.402 296 I CB -1.105 36.853 38.000 -0.070 0.000 1.284 296 I HN 0.030 nan 8.210 nan 0.000 0.454 297 A N 1.291 124.077 122.820 -0.057 0.000 1.858 297 A HA -0.199 4.126 4.320 0.010 0.000 0.216 297 A C 2.261 179.888 177.584 0.071 0.000 1.190 297 A CA 1.479 53.522 52.037 0.010 0.000 0.617 297 A CB -1.150 17.860 19.000 0.017 0.000 0.827 297 A HN 0.258 nan 8.150 nan 0.000 0.443 298 F N 0.261 120.069 119.950 -0.238 0.000 2.008 298 F HA -0.183 4.351 4.527 0.011 0.000 0.297 298 F C -0.022 175.654 175.800 -0.207 0.000 1.156 298 F CA 2.186 60.018 58.000 -0.279 0.000 1.191 298 F CB -1.467 37.215 39.000 -0.530 0.000 0.955 298 F HN 0.168 nan 8.300 nan 0.000 0.497 299 P HA -0.180 nan 4.420 nan 0.000 0.216 299 P C 1.771 179.185 177.300 0.191 0.000 1.154 299 P CA 1.616 64.728 63.100 0.019 0.000 0.865 299 P CB -0.109 31.571 31.700 -0.032 0.000 0.789 300 V N -0.647 119.337 119.914 0.116 0.000 2.270 300 V HA -0.191 3.935 4.120 0.010 0.000 0.245 300 V C 2.479 178.669 176.094 0.161 0.000 1.043 300 V CA 1.730 64.100 62.300 0.116 0.000 1.014 300 V CB -1.211 30.645 31.823 0.056 0.000 0.645 300 V HN -0.057 nan 8.190 nan 0.000 0.447 301 V N -0.428 119.584 119.914 0.165 0.000 2.324 301 V HA -0.306 3.820 4.120 0.010 0.000 0.250 301 V C 2.134 178.462 176.094 0.391 0.000 1.060 301 V CA 2.469 64.887 62.300 0.196 0.000 1.042 301 V CB -0.852 31.017 31.823 0.077 0.000 0.650 301 V HN 0.515 nan 8.190 nan 0.000 0.450 302 F N 0.449 120.652 119.950 0.422 0.000 2.000 302 F HA -0.256 4.277 4.527 0.011 0.000 0.296 302 F C 2.246 178.138 175.800 0.153 0.000 1.159 302 F CA 2.162 60.339 58.000 0.296 0.000 1.183 302 F CB -0.697 38.470 39.000 0.279 0.000 0.959 302 F HN 0.049 nan 8.300 nan 0.000 0.490 303 L N -0.471 120.910 121.223 0.264 0.000 2.197 303 L HA -0.245 4.101 4.340 0.010 0.000 0.215 303 L C 2.109 178.987 176.870 0.013 0.000 1.095 303 L CA 1.127 56.021 54.840 0.090 0.000 0.764 303 L CB -0.392 41.762 42.059 0.159 0.000 0.897 303 L HN 0.369 nan 8.230 nan 0.000 0.436 304 L N -0.686 120.571 121.223 0.057 0.000 2.034 304 L HA -0.028 4.318 4.340 0.010 0.000 0.203 304 L C 2.659 179.537 176.870 0.012 0.000 1.074 304 L CA 1.831 56.693 54.840 0.036 0.000 0.748 304 L CB -0.725 41.370 42.059 0.059 0.000 0.905 304 L HN 0.227 nan 8.230 nan 0.000 0.439 305 A N -0.530 122.309 122.820 0.031 0.000 1.948 305 A HA -0.295 4.031 4.320 0.010 0.000 0.220 305 A C 2.072 179.608 177.584 -0.080 0.000 1.177 305 A CA 2.363 54.410 52.037 0.017 0.000 0.636 305 A CB -0.983 18.079 19.000 0.102 0.000 0.815 305 A HN 0.594 nan 8.150 nan 0.000 0.449 306 N N -0.298 118.271 118.700 -0.217 0.000 2.106 306 N HA -0.059 4.687 4.740 0.010 0.000 0.188 306 N C 1.542 177.005 175.510 -0.077 0.000 1.029 306 N CA 1.553 54.465 53.050 -0.230 0.000 0.848 306 N CB -0.340 37.921 38.487 -0.377 0.000 1.007 306 N HN 0.547 nan 8.380 nan 0.000 0.423 307 I N 0.554 121.097 120.570 -0.046 0.000 2.127 307 I HA -0.261 3.915 4.170 0.010 0.000 0.241 307 I C 1.610 177.775 176.117 0.081 0.000 1.075 307 I CA 0.711 62.017 61.300 0.009 0.000 1.334 307 I CB -0.260 37.736 38.000 -0.007 0.000 1.040 307 I HN 0.149 nan 8.210 nan 0.000 0.405 308 I N 0.039 120.649 120.570 0.066 0.000 2.118 308 I HA -0.303 3.873 4.170 0.010 0.000 0.241 308 I C 2.548 178.782 176.117 0.195 0.000 1.070 308 I CA 1.697 63.074 61.300 0.128 0.000 1.327 308 I CB -1.372 36.683 38.000 0.091 0.000 1.034 308 I HN 0.227 nan 8.210 nan 0.000 0.405 309 L N 1.125 122.414 121.223 0.109 0.000 1.955 309 L HA -0.153 4.193 4.340 0.010 0.000 0.213 309 L C 2.726 179.694 176.870 0.162 0.000 1.072 309 L CA 2.358 57.249 54.840 0.086 0.000 0.755 309 L CB -1.267 40.761 42.059 -0.051 0.000 0.888 309 L HN 0.269 nan 8.230 nan 0.000 0.432 310 A N -0.841 122.076 122.820 0.162 0.000 1.896 310 A HA -0.380 3.946 4.320 0.010 0.000 0.220 310 A C 2.337 180.058 177.584 0.228 0.000 1.206 310 A CA 2.536 54.665 52.037 0.153 0.000 0.647 310 A CB -1.496 17.494 19.000 -0.017 0.000 0.828 310 A HN 0.542 nan 8.150 nan 0.000 0.455 311 F N -0.009 120.006 119.950 0.109 0.000 2.120 311 F HA -0.178 4.355 4.527 0.010 0.000 0.300 311 F C 1.786 177.746 175.800 0.267 0.000 1.095 311 F CA 1.904 59.992 58.000 0.147 0.000 1.249 311 F CB -0.382 38.673 39.000 0.092 0.000 0.995 311 F HN 0.197 nan 8.300 nan 0.000 0.480 312 L N -0.852 120.518 121.223 0.245 0.000 2.353 312 L HA -0.151 4.195 4.340 0.010 0.000 0.220 312 L C 1.490 178.622 176.870 0.438 0.000 1.133 312 L CA 1.639 56.627 54.840 0.246 0.000 0.798 312 L CB -1.054 41.236 42.059 0.385 0.000 0.922 312 L HN 0.157 nan 8.230 nan 0.000 0.445 313 F N -2.717 117.337 119.950 0.172 0.000 2.479 313 F HA 0.120 4.653 4.527 0.010 0.000 0.280 313 F C 1.915 177.726 175.800 0.018 0.000 0.982 313 F CA 0.608 58.709 58.000 0.169 0.000 1.276 313 F CB -0.698 38.507 39.000 0.342 0.000 1.137 313 F HN -0.097 nan 8.300 nan 0.000 0.660 314 F N -0.065 119.912 119.950 0.044 0.000 2.188 314 F HA 0.224 4.757 4.527 0.010 0.000 0.289 314 F C 2.603 178.338 175.800 -0.108 0.000 1.082 314 F CA 0.960 58.914 58.000 -0.076 0.000 1.282 314 F CB -1.538 37.377 39.000 -0.143 0.000 1.060 314 F HN -0.061 nan 8.300 nan 0.000 0.493 315 G N -1.143 107.700 108.800 0.072 0.000 2.708 315 G HA2 -0.064 3.902 3.960 0.010 0.000 0.210 315 G HA3 -0.064 3.902 3.960 0.010 0.000 0.210 315 G C -0.014 174.736 174.900 -0.251 0.000 1.141 315 G CA 0.472 45.521 45.100 -0.086 0.000 0.788 315 G HN 0.228 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.725 119.950 -0.374 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.821 58.000 -0.299 0.000 1.383 316 F CB 0.000 38.775 39.000 -0.375 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574