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 1i0b_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIKVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 34 G C 0.000 174.872 174.900 -0.047 0.000 0.946 34 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 35 D N 0.818 121.191 120.400 -0.044 0.000 2.407 35 D HA 0.122 4.763 4.640 0.001 0.000 0.208 35 D C 0.640 176.912 176.300 -0.045 0.000 1.083 35 D CA 0.100 54.077 54.000 -0.039 0.000 0.844 35 D CB 0.819 41.600 40.800 -0.031 0.000 0.967 35 D HN 0.338 nan 8.370 nan 0.000 0.506 36 R N -0.067 120.400 120.500 -0.054 0.000 2.604 36 R HA 0.550 4.891 4.340 0.001 0.000 0.281 36 R C -0.989 175.266 176.300 -0.075 0.000 1.020 36 R CA -0.601 55.462 56.100 -0.062 0.000 0.899 36 R CB 2.389 32.657 30.300 -0.054 0.000 1.205 36 R HN -0.041 nan 8.270 nan 0.000 0.450 37 I N 2.198 122.716 120.570 -0.086 0.000 2.336 37 I HA 0.254 4.425 4.170 0.001 0.000 0.292 37 I C -0.133 175.929 176.117 -0.091 0.000 0.991 37 I CA -0.585 60.658 61.300 -0.095 0.000 1.227 37 I CB 1.734 39.673 38.000 -0.102 0.000 1.366 37 I HN 0.490 nan 8.210 nan 0.000 0.466 38 N N 4.131 122.780 118.700 -0.084 0.000 2.497 38 N HA 0.279 5.020 4.740 0.001 0.000 0.271 38 N C -0.283 175.193 175.510 -0.058 0.000 1.142 38 N CA -0.092 52.918 53.050 -0.068 0.000 0.965 38 N CB 1.035 39.481 38.487 -0.067 0.000 1.077 38 N HN 0.656 nan 8.380 nan 0.000 0.462 39 T N -2.396 112.135 114.554 -0.038 0.000 2.907 39 T HA 0.222 4.572 4.350 0.001 0.000 0.290 39 T C 1.290 175.995 174.700 0.007 0.000 1.066 39 T CA -0.921 61.173 62.100 -0.010 0.000 1.012 39 T CB 1.017 69.895 68.868 0.015 0.000 1.184 39 T HN 0.167 nan 8.240 nan 0.000 0.522 40 V N -0.812 119.116 119.914 0.024 0.000 2.867 40 V HA 0.094 4.215 4.120 0.001 0.000 0.260 40 V C 1.809 177.920 176.094 0.029 0.000 1.099 40 V CA 0.960 63.273 62.300 0.023 0.000 1.122 40 V CB -1.249 30.589 31.823 0.024 0.000 0.708 40 V HN 0.839 nan 8.190 nan 0.000 0.490 41 R N 0.858 121.384 120.500 0.043 0.000 2.393 41 R HA 0.538 4.879 4.340 0.001 0.000 0.244 41 R C 0.896 177.216 176.300 0.032 0.000 0.920 41 R CA 0.513 56.639 56.100 0.044 0.000 1.076 41 R CB 0.713 31.053 30.300 0.067 0.000 1.119 41 R HN 0.731 nan 8.270 nan 0.000 0.524 42 G N 1.475 110.286 108.800 0.018 0.000 2.373 42 G HA2 -0.139 3.821 3.960 0.001 0.000 0.634 42 G HA3 -0.139 3.821 3.960 0.001 0.000 0.634 42 G C -3.068 171.822 174.900 -0.016 0.000 1.267 42 G CA -1.284 43.818 45.100 0.003 0.000 1.008 42 G HN -0.138 nan 8.290 nan 0.000 0.497 43 P HA 0.568 nan 4.420 nan 0.000 0.279 43 P C 0.020 177.280 177.300 -0.066 0.000 1.239 43 P CA -0.169 62.902 63.100 -0.049 0.000 0.789 43 P CB 0.871 32.547 31.700 -0.040 0.000 0.933 44 I N -1.291 119.215 120.570 -0.106 0.000 2.892 44 I HA 0.639 4.810 4.170 0.001 0.000 0.306 44 I C 0.192 176.244 176.117 -0.109 0.000 1.078 44 I CA -1.072 60.144 61.300 -0.141 0.000 1.032 44 I CB 2.269 40.077 38.000 -0.320 0.000 1.229 44 I HN 0.237 nan 8.210 nan 0.000 0.435 45 T N 0.824 115.326 114.554 -0.086 0.000 2.828 45 T HA 0.293 4.643 4.350 0.001 0.000 0.290 45 T C 1.302 175.961 174.700 -0.068 0.000 1.019 45 T CA -0.678 61.385 62.100 -0.061 0.000 1.031 45 T CB 0.983 69.828 68.868 -0.037 0.000 1.001 45 T HN 0.508 nan 8.240 nan 0.000 0.531 46 I N 1.374 121.914 120.570 -0.051 0.000 2.335 46 I HA -0.135 4.035 4.170 0.001 0.000 0.251 46 I C 2.767 178.867 176.117 -0.028 0.000 1.129 46 I CA 1.591 62.865 61.300 -0.043 0.000 1.402 46 I CB -2.158 35.822 38.000 -0.033 0.000 1.069 46 I HN 0.893 nan 8.210 nan 0.000 0.424 47 S N 0.893 116.581 115.700 -0.019 0.000 2.383 47 S HA -0.181 4.290 4.470 0.001 0.000 0.227 47 S C 1.760 176.367 174.600 0.012 0.000 1.026 47 S CA 1.174 59.374 58.200 -0.000 0.000 0.981 47 S CB -0.228 62.975 63.200 0.004 0.000 0.818 47 S HN 0.552 nan 8.310 nan 0.000 0.472 48 E N 0.832 121.027 120.200 -0.008 0.000 2.409 48 E HA 0.004 4.355 4.350 0.001 0.000 0.198 48 E C 2.215 178.826 176.600 0.019 0.000 1.024 48 E CA 0.657 57.065 56.400 0.014 0.000 0.861 48 E CB -0.258 29.412 29.700 -0.049 0.000 0.788 48 E HN 0.693 nan 8.360 nan 0.000 0.521 49 A N 1.541 124.350 122.820 -0.018 0.000 1.898 49 A HA 0.063 4.384 4.320 0.001 0.000 0.216 49 A C 1.665 179.322 177.584 0.123 0.000 1.181 49 A CA 1.276 53.328 52.037 0.024 0.000 0.620 49 A CB -0.982 18.015 19.000 -0.006 0.000 0.819 49 A HN 0.345 nan 8.150 nan 0.000 0.442 50 G N -1.137 107.723 108.800 0.100 0.000 2.581 50 G HA2 -0.272 3.689 3.960 0.001 0.000 0.291 50 G HA3 -0.272 3.689 3.960 0.001 0.000 0.291 50 G C 0.056 175.057 174.900 0.169 0.000 1.277 50 G CA 0.186 45.367 45.100 0.136 0.000 0.959 50 G HN 1.118 nan 8.290 nan 0.000 0.554 51 F N 3.039 123.017 119.950 0.046 0.000 2.538 51 F HA 0.508 5.036 4.527 0.001 0.000 0.382 51 F C 0.884 176.715 175.800 0.052 0.000 1.069 51 F CA 0.636 58.660 58.000 0.040 0.000 1.138 51 F CB 0.163 39.181 39.000 0.029 0.000 1.068 51 F HN 0.464 nan 8.300 nan 0.000 0.556 52 T N 7.532 122.157 114.554 0.118 0.000 2.863 52 T HA 0.504 4.855 4.350 0.001 0.000 0.285 52 T C -0.419 174.345 174.700 0.107 0.000 1.009 52 T CA -0.658 61.530 62.100 0.147 0.000 0.989 52 T CB 1.378 70.291 68.868 0.075 0.000 1.004 52 T HN 0.370 nan 8.240 nan 0.000 0.455 53 L N 3.214 124.537 121.223 0.167 0.000 2.262 53 L HA 0.318 4.659 4.340 0.001 0.000 0.288 53 L C 1.684 178.621 176.870 0.110 0.000 1.035 53 L CA -0.612 54.318 54.840 0.149 0.000 0.820 53 L CB 1.096 43.266 42.059 0.184 0.000 1.204 53 L HN 0.884 nan 8.230 nan 0.000 0.424 54 T N -2.086 112.523 114.554 0.092 0.000 3.148 54 T HA -0.051 4.300 4.350 0.001 0.000 0.253 54 T C 0.483 175.248 174.700 0.109 0.000 1.134 54 T CA 0.453 62.610 62.100 0.095 0.000 1.051 54 T CB -0.333 68.584 68.868 0.082 0.000 0.959 54 T HN 0.604 nan 8.240 nan 0.000 0.525 55 H N 0.460 119.536 119.070 0.009 0.000 3.021 55 H HA 0.449 5.005 4.556 0.001 0.000 0.293 55 H C -0.950 174.352 175.328 -0.044 0.000 1.244 55 H CA -0.549 55.480 56.048 -0.031 0.000 1.596 55 H CB 0.565 30.325 29.762 -0.004 0.000 1.720 55 H HN 0.039 nan 8.280 nan 0.000 0.537 56 E N 2.180 122.306 120.200 -0.124 0.000 2.446 56 E HA 0.422 4.773 4.350 0.001 0.000 0.269 56 E C -0.883 175.424 176.600 -0.489 0.000 0.977 56 E CA -0.922 55.431 56.400 -0.079 0.000 0.854 56 E CB 2.147 31.876 29.700 0.048 0.000 1.545 56 E HN 0.580 nan 8.360 nan 0.000 0.448 57 H N 0.067 119.121 119.070 -0.027 0.000 3.079 57 H HA 0.256 4.813 4.556 0.001 0.000 0.356 57 H C 0.739 176.038 175.328 -0.048 0.000 1.221 57 H CA -0.481 55.513 56.048 -0.089 0.000 1.185 57 H CB 1.538 31.184 29.762 -0.193 0.000 1.882 57 H HN 0.255 nan 8.280 nan 0.000 0.543 58 I N 0.428 121.090 120.570 0.153 0.000 2.339 58 I HA -0.046 4.125 4.170 0.001 0.000 0.245 58 I C 1.148 177.368 176.117 0.171 0.000 1.096 58 I CA 1.061 62.520 61.300 0.265 0.000 1.408 58 I CB 0.065 38.172 38.000 0.179 0.000 1.092 58 I HN 0.354 nan 8.210 nan 0.000 0.423 59 C N 0.812 120.132 119.300 0.032 0.000 2.551 59 C HA 0.731 5.191 4.460 0.001 0.000 0.332 59 C C 0.381 175.284 174.990 -0.145 0.000 1.139 59 C CA -0.640 58.338 59.018 -0.066 0.000 1.328 59 C CB 0.463 28.108 27.740 -0.158 0.000 1.903 59 C HN 0.523 nan 8.230 nan 0.000 0.459 60 G N 4.079 112.748 108.800 -0.218 0.000 2.571 60 G HA2 0.517 4.478 3.960 0.001 0.000 0.327 60 G HA3 0.517 4.478 3.960 0.001 0.000 0.327 60 G C -0.008 174.847 174.900 -0.075 0.000 1.008 60 G CA 0.337 45.215 45.100 -0.370 0.000 1.136 60 G HN 0.969 nan 8.290 nan 0.000 0.444 61 S N 1.307 116.918 115.700 -0.148 0.000 4.199 61 S HA 0.843 5.313 4.470 0.001 0.000 0.257 61 S C -0.058 174.449 174.600 -0.155 0.000 1.079 61 S CA -0.288 57.853 58.200 -0.099 0.000 1.498 61 S CB 1.133 64.380 63.200 0.079 0.000 1.260 61 S HN 0.561 nan 8.310 nan 0.000 0.749 62 S N 0.363 116.013 115.700 -0.083 0.000 2.579 62 S HA 0.756 5.227 4.470 0.001 0.000 0.272 62 S C -0.844 173.735 174.600 -0.035 0.000 1.141 62 S CA -0.256 57.908 58.200 -0.060 0.000 0.843 62 S CB 1.401 64.574 63.200 -0.045 0.000 1.122 62 S HN 1.078 nan 8.310 nan 0.000 0.468 63 A N 0.705 123.411 122.820 -0.191 0.000 2.566 63 A HA 0.457 4.778 4.320 0.001 0.000 0.245 63 A C 1.585 179.124 177.584 -0.075 0.000 1.056 63 A CA 0.794 52.631 52.037 -0.334 0.000 0.757 63 A CB -1.315 17.225 19.000 -0.766 0.000 0.979 63 A HN 2.168 nan 8.150 nan 0.000 0.508 64 G N 1.613 110.404 108.800 -0.015 0.000 2.220 64 G HA2 -0.391 3.570 3.960 0.001 0.000 0.269 64 G HA3 -0.391 3.570 3.960 0.001 0.000 0.269 64 G C 0.865 175.842 174.900 0.128 0.000 0.977 64 G CA 1.086 46.224 45.100 0.064 0.000 0.634 64 G HN 1.179 nan 8.290 nan 0.000 0.539 65 F N 0.507 120.482 119.950 0.042 0.000 2.095 65 F HA 0.057 4.585 4.527 0.002 0.000 0.298 65 F C 2.497 178.419 175.800 0.204 0.000 1.104 65 F CA 2.338 60.405 58.000 0.112 0.000 1.232 65 F CB -0.218 38.820 39.000 0.063 0.000 0.987 65 F HN 0.239 nan 8.300 nan 0.000 0.475 66 L N 0.758 122.162 121.223 0.302 0.000 2.083 66 L HA -0.160 4.180 4.340 0.001 0.000 0.209 66 L C 2.329 179.267 176.870 0.115 0.000 1.083 66 L CA 1.700 56.679 54.840 0.232 0.000 0.752 66 L CB -0.716 41.386 42.059 0.072 0.000 0.899 66 L HN 0.024 nan 8.230 nan 0.000 0.433 67 R N -0.565 119.981 120.500 0.076 0.000 2.119 67 R HA 0.102 4.443 4.340 0.001 0.000 0.222 67 R C 2.084 178.407 176.300 0.039 0.000 1.088 67 R CA 1.108 57.241 56.100 0.055 0.000 0.984 67 R CB -0.719 29.611 30.300 0.050 0.000 0.884 67 R HN 0.489 nan 8.270 nan 0.000 0.447 68 A N -0.460 122.364 122.820 0.007 0.000 1.975 68 A HA -0.070 4.251 4.320 0.001 0.000 0.215 68 A C 0.598 178.183 177.584 0.000 0.000 1.170 68 A CA 0.505 52.527 52.037 -0.024 0.000 0.656 68 A CB -0.023 18.944 19.000 -0.056 0.000 0.821 68 A HN 0.422 nan 8.150 nan 0.000 0.449 69 W N 0.804 121.912 121.300 -0.319 0.000 1.485 69 W HA 0.400 5.060 4.660 0.000 0.000 0.305 69 W C -2.663 173.808 176.519 -0.080 0.000 0.879 69 W CA -2.430 54.738 57.345 -0.296 0.000 1.822 69 W CB 0.926 30.012 29.460 -0.623 0.000 1.990 69 W HN 0.122 nan 8.180 nan 0.000 0.441 70 P HA -0.186 nan 4.420 nan 0.000 0.220 70 P C 0.855 178.348 177.300 0.321 0.000 1.148 70 P CA 1.761 65.056 63.100 0.325 0.000 0.803 70 P CB 0.451 32.274 31.700 0.205 0.000 0.782 71 E N -1.177 119.191 120.200 0.280 0.000 2.409 71 E HA -0.101 4.249 4.350 0.001 0.000 0.198 71 E C 1.514 178.128 176.600 0.022 0.000 1.024 71 E CA 0.363 56.878 56.400 0.192 0.000 0.861 71 E CB -1.165 28.675 29.700 0.233 0.000 0.788 71 E HN 0.267 nan 8.360 nan 0.000 0.521 72 F N -0.262 119.450 119.950 -0.397 0.000 2.269 72 F HA -0.109 4.419 4.527 0.001 0.000 0.301 72 F C 0.740 176.178 175.800 -0.604 0.000 1.082 72 F CA 1.041 58.559 58.000 -0.804 0.000 1.360 72 F CB 0.137 38.362 39.000 -1.291 0.000 1.041 72 F HN -0.039 nan 8.300 nan 0.000 0.512 73 F N -0.157 119.822 119.950 0.048 0.000 2.684 73 F HA 0.404 4.931 4.527 0.001 0.000 0.298 73 F C 1.493 177.289 175.800 -0.008 0.000 1.120 73 F CA 0.371 58.392 58.000 0.035 0.000 1.332 73 F CB 0.350 39.438 39.000 0.147 0.000 0.986 73 F HN 0.132 nan 8.300 nan 0.000 0.524 74 G N 0.754 109.600 108.800 0.077 0.000 4.365 74 G HA2 -0.236 3.724 3.960 0.001 0.000 0.214 74 G HA3 -0.236 3.724 3.960 0.001 0.000 0.214 74 G C 0.239 175.203 174.900 0.107 0.000 1.450 74 G CA 0.098 45.236 45.100 0.064 0.000 0.937 74 G HN 0.904 nan 8.290 nan 0.000 0.625 75 S N -1.466 114.323 115.700 0.148 0.000 2.627 75 S HA 0.662 5.133 4.470 0.001 0.000 0.268 75 S C 0.322 174.999 174.600 0.129 0.000 1.130 75 S CA 0.613 58.893 58.200 0.133 0.000 0.819 75 S CB 1.446 64.697 63.200 0.085 0.000 1.100 75 S HN 0.851 nan 8.310 nan 0.000 0.465 76 R N 0.844 121.402 120.500 0.097 0.000 2.075 76 R HA 0.001 4.342 4.340 0.001 0.000 0.232 76 R C 2.143 178.458 176.300 0.026 0.000 1.126 76 R CA 1.656 57.786 56.100 0.051 0.000 0.963 76 R CB -0.434 29.890 30.300 0.041 0.000 0.858 76 R HN 0.750 nan 8.270 nan 0.000 0.435 77 K N -0.169 120.250 120.400 0.032 0.000 2.057 77 K HA -0.131 4.190 4.320 0.001 0.000 0.207 77 K C 1.930 178.539 176.600 0.015 0.000 1.049 77 K CA 1.439 57.736 56.287 0.017 0.000 0.931 77 K CB -0.128 32.384 32.500 0.020 0.000 0.714 77 K HN 0.227 nan 8.250 nan 0.000 0.440 78 A N 1.274 124.115 122.820 0.035 0.000 1.877 78 A HA -0.177 4.143 4.320 0.001 0.000 0.216 78 A C 2.039 179.643 177.584 0.034 0.000 1.186 78 A CA 1.433 53.493 52.037 0.038 0.000 0.620 78 A CB -0.670 18.366 19.000 0.060 0.000 0.822 78 A HN 0.377 nan 8.150 nan 0.000 0.443 79 L N -0.146 121.104 121.223 0.045 0.000 2.012 79 L HA -0.088 4.253 4.340 0.001 0.000 0.210 79 L C 2.667 179.517 176.870 -0.034 0.000 1.073 79 L CA 2.371 57.223 54.840 0.021 0.000 0.748 79 L CB -0.908 41.121 42.059 -0.050 0.000 0.891 79 L HN 0.349 nan 8.230 nan 0.000 0.431 80 A N -0.815 121.978 122.820 -0.045 0.000 1.908 80 A HA -0.245 4.075 4.320 0.001 0.000 0.218 80 A C 2.177 179.702 177.584 -0.100 0.000 1.181 80 A CA 1.921 53.915 52.037 -0.072 0.000 0.627 80 A CB -0.697 18.275 19.000 -0.047 0.000 0.818 80 A HN 0.632 nan 8.150 nan 0.000 0.445 81 E N -0.572 119.588 120.200 -0.066 0.000 2.077 81 E HA -0.209 4.142 4.350 0.001 0.000 0.193 81 E C 2.114 178.651 176.600 -0.106 0.000 0.989 81 E CA 1.357 57.715 56.400 -0.070 0.000 0.800 81 E CB -0.142 29.538 29.700 -0.034 0.000 0.746 81 E HN 0.663 nan 8.360 nan 0.000 0.452 82 K N 0.772 121.119 120.400 -0.088 0.000 2.063 82 K HA -0.173 4.147 4.320 0.001 0.000 0.208 82 K C 2.114 178.494 176.600 -0.365 0.000 1.048 82 K CA 1.230 57.459 56.287 -0.097 0.000 0.928 82 K CB -0.098 32.422 32.500 0.033 0.000 0.713 82 K HN 0.085 nan 8.250 nan 0.000 0.442 83 A N 0.595 123.106 122.820 -0.515 0.000 1.877 83 A HA -0.102 4.218 4.320 0.001 0.000 0.216 83 A C 2.226 179.381 177.584 -0.715 0.000 1.186 83 A CA 1.619 53.014 52.037 -1.070 0.000 0.620 83 A CB -0.614 18.041 19.000 -0.575 0.000 0.822 83 A HN 0.176 nan 8.150 nan 0.000 0.443 84 V N 0.090 119.792 119.914 -0.354 0.000 2.407 84 V HA -0.256 3.865 4.120 0.001 0.000 0.248 84 V C 2.631 178.612 176.094 -0.188 0.000 1.055 84 V CA 2.109 64.278 62.300 -0.219 0.000 1.049 84 V CB -0.845 30.898 31.823 -0.133 0.000 0.662 84 V HN 0.499 nan 8.190 nan 0.000 0.455 85 R N 0.136 120.526 120.500 -0.182 0.000 2.073 85 R HA -0.129 4.212 4.340 0.001 0.000 0.234 85 R C 2.511 178.758 176.300 -0.088 0.000 1.134 85 R CA 1.654 57.691 56.100 -0.106 0.000 0.952 85 R CB -0.941 29.318 30.300 -0.068 0.000 0.850 85 R HN 0.588 nan 8.270 nan 0.000 0.433 86 G N 1.110 109.815 108.800 -0.157 0.000 2.421 86 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 86 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 86 G C 1.484 176.428 174.900 0.073 0.000 1.171 86 G CA 0.435 45.565 45.100 0.050 0.000 0.775 86 G HN 0.131 nan 8.290 nan 0.000 0.543 87 L N -0.308 120.874 121.223 -0.069 0.000 2.093 87 L HA -0.023 4.318 4.340 0.001 0.000 0.208 87 L C 3.180 180.042 176.870 -0.013 0.000 1.085 87 L CA 0.820 55.667 54.840 0.012 0.000 0.755 87 L CB -0.292 41.740 42.059 -0.046 0.000 0.904 87 L HN 0.157 nan 8.230 nan 0.000 0.435 88 R N -0.323 120.150 120.500 -0.045 0.000 2.096 88 R HA -0.143 4.198 4.340 0.001 0.000 0.235 88 R C 2.430 178.712 176.300 -0.030 0.000 1.127 88 R CA 1.245 57.320 56.100 -0.041 0.000 0.968 88 R CB -0.225 30.046 30.300 -0.048 0.000 0.861 88 R HN 0.349 nan 8.270 nan 0.000 0.440 89 R N 0.025 120.516 120.500 -0.015 0.000 2.073 89 R HA -0.022 4.319 4.340 0.001 0.000 0.229 89 R C 2.321 178.608 176.300 -0.022 0.000 1.120 89 R CA 1.228 57.320 56.100 -0.013 0.000 0.967 89 R CB -0.249 30.056 30.300 0.007 0.000 0.862 89 R HN 0.184 nan 8.270 nan 0.000 0.436 90 A N 1.096 123.917 122.820 0.002 0.000 1.933 90 A HA -0.187 4.134 4.320 0.001 0.000 0.218 90 A C 2.110 179.654 177.584 -0.067 0.000 1.175 90 A CA 1.289 53.316 52.037 -0.018 0.000 0.628 90 A CB -0.442 18.584 19.000 0.045 0.000 0.814 90 A HN 0.219 nan 8.150 nan 0.000 0.444 91 R N -0.344 120.128 120.500 -0.047 0.000 2.081 91 R HA -0.116 4.225 4.340 0.001 0.000 0.235 91 R C 2.268 178.519 176.300 -0.082 0.000 1.131 91 R CA 1.467 57.529 56.100 -0.064 0.000 0.960 91 R CB -0.413 29.855 30.300 -0.053 0.000 0.856 91 R HN 0.433 nan 8.270 nan 0.000 0.436 92 A N 0.485 123.264 122.820 -0.069 0.000 1.972 92 A HA -0.080 4.241 4.320 0.001 0.000 0.219 92 A C 2.170 179.696 177.584 -0.096 0.000 1.169 92 A CA 1.621 53.616 52.037 -0.070 0.000 0.635 92 A CB -0.560 18.408 19.000 -0.053 0.000 0.810 92 A HN 0.523 nan 8.150 nan 0.000 0.446 93 A N -2.151 120.596 122.820 -0.122 0.000 2.235 93 A HA 0.408 4.728 4.320 0.001 0.000 0.208 93 A C 1.744 179.158 177.584 -0.283 0.000 1.172 93 A CA 1.290 53.223 52.037 -0.174 0.000 0.786 93 A CB -0.718 18.183 19.000 -0.166 0.000 0.804 93 A HN 1.824 nan 8.150 nan 0.000 0.479 94 G N -2.063 106.580 108.800 -0.261 0.000 2.184 94 G HA2 -0.170 3.790 3.960 0.001 0.000 0.206 94 G HA3 -0.170 3.790 3.960 0.001 0.000 0.206 94 G C 0.125 174.784 174.900 -0.402 0.000 0.995 94 G CA -0.068 44.830 45.100 -0.336 0.000 0.651 94 G HN 0.707 nan 8.290 nan 0.000 0.511 95 V N 2.150 121.871 119.914 -0.322 0.000 2.508 95 V HA 0.392 4.513 4.120 0.001 0.000 0.281 95 V C 1.529 177.627 176.094 0.006 0.000 1.041 95 V CA -0.037 62.194 62.300 -0.116 0.000 1.016 95 V CB 1.356 33.172 31.823 -0.012 0.000 0.984 95 V HN 0.297 nan 8.190 nan 0.000 0.478 96 R N 2.130 122.700 120.500 0.117 0.000 2.195 96 R HA 0.238 4.579 4.340 0.001 0.000 0.197 96 R C 0.384 176.776 176.300 0.152 0.000 0.990 96 R CA 0.442 56.606 56.100 0.107 0.000 1.048 96 R CB 0.384 30.786 30.300 0.170 0.000 0.997 96 R HN 0.685 nan 8.270 nan 0.000 0.502 97 T N 1.565 116.241 114.554 0.204 0.000 2.903 97 T HA 0.637 4.987 4.350 0.001 0.000 0.299 97 T C -0.373 174.425 174.700 0.164 0.000 1.093 97 T CA -0.643 61.580 62.100 0.205 0.000 1.002 97 T CB 2.401 71.391 68.868 0.203 0.000 1.127 97 T HN 0.171 nan 8.240 nan 0.000 0.488 98 I N -1.292 119.358 120.570 0.133 0.000 2.730 98 I HA 0.870 5.041 4.170 0.001 0.000 0.298 98 I C -1.336 174.821 176.117 0.066 0.000 1.089 98 I CA -1.297 60.068 61.300 0.108 0.000 1.041 98 I CB 2.050 40.120 38.000 0.116 0.000 1.235 98 I HN 0.308 nan 8.210 nan 0.000 0.423 99 V N 3.833 123.767 119.914 0.033 0.000 2.328 99 V HA 0.283 4.404 4.120 0.001 0.000 0.278 99 V C -0.474 175.561 176.094 -0.098 0.000 1.021 99 V CA -0.193 62.095 62.300 -0.020 0.000 0.838 99 V CB 1.042 32.858 31.823 -0.012 0.000 0.999 99 V HN 0.750 nan 8.190 nan 0.000 0.447 100 D N 4.350 124.688 120.400 -0.104 0.000 2.411 100 D HA 0.124 4.765 4.640 0.001 0.000 0.225 100 D C 0.844 177.002 176.300 -0.236 0.000 1.156 100 D CA -0.329 53.566 54.000 -0.177 0.000 0.874 100 D CB 1.830 42.589 40.800 -0.069 0.000 1.034 100 D HN 0.455 nan 8.370 nan 0.000 0.502 101 V N 1.722 121.366 119.914 -0.450 0.000 3.544 101 V HA 0.177 4.297 4.120 0.001 0.000 0.304 101 V C 0.402 176.354 176.094 -0.237 0.000 1.256 101 V CA -0.417 61.637 62.300 -0.411 0.000 1.232 101 V CB -1.015 30.427 31.823 -0.635 0.000 1.065 101 V HN 0.279 nan 8.190 nan 0.000 0.423 102 S N 2.420 118.050 115.700 -0.117 0.000 2.499 102 S HA 0.462 4.933 4.470 0.001 0.000 0.275 102 S C 0.767 175.352 174.600 -0.025 0.000 1.257 102 S CA 0.171 58.361 58.200 -0.017 0.000 1.050 102 S CB 0.952 64.168 63.200 0.026 0.000 0.937 102 S HN 0.880 nan 8.310 nan 0.000 0.490 103 T N 0.360 114.909 114.554 -0.009 0.000 2.849 103 T HA 0.408 4.759 4.350 0.001 0.000 0.276 103 T C 0.976 175.784 174.700 0.179 0.000 0.971 103 T CA -0.809 61.356 62.100 0.108 0.000 0.949 103 T CB 0.150 69.129 68.868 0.185 0.000 1.093 103 T HN 0.376 nan 8.240 nan 0.000 0.545 104 F N 2.037 122.093 119.950 0.177 0.000 2.087 104 F HA -0.210 4.317 4.527 0.001 0.000 0.299 104 F C 2.060 177.956 175.800 0.160 0.000 1.100 104 F CA 2.486 60.613 58.000 0.211 0.000 1.226 104 F CB -0.516 38.694 39.000 0.350 0.000 0.983 104 F HN 0.749 nan 8.300 nan 0.000 0.479 105 D N -0.010 120.491 120.400 0.169 0.000 2.363 105 D HA -0.134 4.507 4.640 0.001 0.000 0.226 105 D C 1.775 178.081 176.300 0.011 0.000 1.020 105 D CA 0.839 54.874 54.000 0.057 0.000 0.892 105 D CB -0.786 40.197 40.800 0.306 0.000 0.900 105 D HN 0.502 nan 8.370 nan 0.000 0.531 106 I N 0.033 120.536 120.570 -0.111 0.000 3.883 106 I HA 0.158 4.329 4.170 0.001 0.000 0.326 106 I C 1.245 177.233 176.117 -0.214 0.000 1.283 106 I CA 0.246 61.341 61.300 -0.340 0.000 1.161 106 I CB 0.050 37.735 38.000 -0.526 0.000 1.012 106 I HN 0.133 nan 8.210 nan 0.000 0.421 107 G N 2.559 111.266 108.800 -0.155 0.000 2.176 107 G HA2 -0.318 3.642 3.960 0.001 0.000 0.252 107 G HA3 -0.318 3.642 3.960 0.001 0.000 0.252 107 G C 0.481 175.348 174.900 -0.056 0.000 1.024 107 G CA -0.087 44.950 45.100 -0.105 0.000 0.755 107 G HN 0.484 nan 8.290 nan 0.000 0.507 108 R N 0.517 120.994 120.500 -0.038 0.000 2.504 108 R HA 0.177 4.518 4.340 0.001 0.000 0.291 108 R C -0.923 175.393 176.300 0.026 0.000 0.974 108 R CA 0.630 56.732 56.100 0.003 0.000 1.077 108 R CB 0.265 30.591 30.300 0.043 0.000 0.926 108 R HN 0.160 nan 8.270 nan 0.000 0.407 109 D N 4.974 125.384 120.400 0.017 0.000 2.438 109 D HA 0.064 4.704 4.640 0.001 0.000 0.257 109 D C 0.911 177.227 176.300 0.027 0.000 1.148 109 D CA -0.450 53.567 54.000 0.027 0.000 0.902 109 D CB 1.497 42.302 40.800 0.008 0.000 1.062 109 D HN 0.334 nan 8.370 nan 0.000 0.518 110 V N 2.913 122.852 119.914 0.042 0.000 2.453 110 V HA -0.256 3.865 4.120 0.001 0.000 0.252 110 V C 2.225 178.335 176.094 0.028 0.000 1.068 110 V CA 2.099 64.420 62.300 0.035 0.000 1.070 110 V CB -0.227 31.622 31.823 0.044 0.000 0.664 110 V HN 0.498 nan 8.190 nan 0.000 0.461 111 S N -0.345 115.372 115.700 0.029 0.000 2.368 111 S HA -0.181 4.289 4.470 0.001 0.000 0.225 111 S C 1.815 176.423 174.600 0.012 0.000 1.030 111 S CA 1.679 59.893 58.200 0.022 0.000 0.999 111 S CB -0.384 62.831 63.200 0.025 0.000 0.844 111 S HN 0.482 nan 8.310 nan 0.000 0.459 112 L N 1.418 122.645 121.223 0.007 0.000 2.046 112 L HA -0.037 4.304 4.340 0.001 0.000 0.208 112 L C 1.894 178.763 176.870 -0.002 0.000 1.077 112 L CA 1.504 56.341 54.840 -0.005 0.000 0.747 112 L CB -0.646 41.401 42.059 -0.020 0.000 0.896 112 L HN 0.154 nan 8.230 nan 0.000 0.432 113 L N -0.126 121.102 121.223 0.009 0.000 2.042 113 L HA -0.156 4.184 4.340 0.001 0.000 0.210 113 L C 2.694 179.572 176.870 0.014 0.000 1.076 113 L CA 2.065 56.915 54.840 0.016 0.000 0.749 113 L CB -1.570 40.502 42.059 0.021 0.000 0.893 113 L HN 0.361 nan 8.230 nan 0.000 0.432 114 A N -0.954 121.874 122.820 0.014 0.000 1.902 114 A HA -0.257 4.063 4.320 0.001 0.000 0.217 114 A C 2.345 179.932 177.584 0.005 0.000 1.181 114 A CA 1.742 53.788 52.037 0.013 0.000 0.623 114 A CB -0.611 18.399 19.000 0.016 0.000 0.818 114 A HN 0.512 nan 8.150 nan 0.000 0.443 115 E N 0.250 120.449 120.200 -0.000 0.000 2.038 115 E HA -0.178 4.173 4.350 0.001 0.000 0.195 115 E C 1.957 178.545 176.600 -0.019 0.000 1.000 115 E CA 2.260 58.655 56.400 -0.008 0.000 0.803 115 E CB -0.278 29.417 29.700 -0.010 0.000 0.750 115 E HN 0.546 nan 8.360 nan 0.000 0.448 116 V N -0.897 119.001 119.914 -0.026 0.000 2.667 116 V HA -0.132 3.988 4.120 0.001 0.000 0.252 116 V C 2.331 178.403 176.094 -0.036 0.000 1.065 116 V CA 1.893 64.166 62.300 -0.045 0.000 1.083 116 V CB -0.473 31.310 31.823 -0.067 0.000 0.692 116 V HN 0.251 nan 8.190 nan 0.000 0.468 117 S N 0.624 116.316 115.700 -0.014 0.000 2.368 117 S HA -0.184 4.287 4.470 0.001 0.000 0.225 117 S C 2.235 176.820 174.600 -0.026 0.000 1.030 117 S CA 1.786 59.980 58.200 -0.010 0.000 0.999 117 S CB -0.351 62.859 63.200 0.016 0.000 0.844 117 S HN 0.706 nan 8.310 nan 0.000 0.459 118 R N 0.617 121.106 120.500 -0.017 0.000 2.066 118 R HA 0.048 4.389 4.340 0.001 0.000 0.232 118 R C 2.709 178.991 176.300 -0.030 0.000 1.131 118 R CA 1.282 57.371 56.100 -0.019 0.000 0.955 118 R CB -0.687 29.607 30.300 -0.009 0.000 0.851 118 R HN 0.497 nan 8.270 nan 0.000 0.432 119 A N 1.161 123.962 122.820 -0.033 0.000 1.933 119 A HA -0.071 4.250 4.320 0.001 0.000 0.218 119 A C 2.207 179.763 177.584 -0.048 0.000 1.175 119 A CA 1.761 53.775 52.037 -0.039 0.000 0.628 119 A CB -0.392 18.583 19.000 -0.043 0.000 0.814 119 A HN 0.401 nan 8.150 nan 0.000 0.444 120 A N -1.800 120.986 122.820 -0.056 0.000 2.195 120 A HA 0.323 4.643 4.320 0.001 0.000 0.210 120 A C 0.749 178.293 177.584 -0.066 0.000 1.165 120 A CA 1.074 53.074 52.037 -0.062 0.000 0.806 120 A CB -0.159 18.800 19.000 -0.068 0.000 0.847 120 A HN 0.562 nan 8.150 nan 0.000 0.482 121 D N -1.123 119.234 120.400 -0.072 0.000 2.718 121 D HA -0.122 4.519 4.640 0.001 0.000 0.242 121 D C -0.865 175.343 176.300 -0.154 0.000 1.123 121 D CA 0.868 54.807 54.000 -0.102 0.000 0.690 121 D CB -1.574 39.174 40.800 -0.087 0.000 1.059 121 D HN 0.220 nan 8.370 nan 0.000 0.429 122 V N 2.777 122.605 119.914 -0.144 0.000 2.638 122 V HA 0.331 4.451 4.120 0.001 0.000 0.306 122 V C 0.308 176.331 176.094 -0.120 0.000 1.052 122 V CA -0.982 61.230 62.300 -0.148 0.000 0.885 122 V CB 1.984 33.781 31.823 -0.043 0.000 0.999 122 V HN 0.247 nan 8.190 nan 0.000 0.424 123 H N 4.774 123.860 119.070 0.026 0.000 2.848 123 H HA 0.472 5.029 4.556 0.001 0.000 0.341 123 H C -0.452 174.891 175.328 0.025 0.000 1.060 123 H CA 0.334 56.395 56.048 0.022 0.000 1.444 123 H CB 1.060 30.835 29.762 0.022 0.000 1.446 123 H HN 0.438 nan 8.280 nan 0.000 0.583 124 I N 2.993 123.650 120.570 0.147 0.000 2.478 124 I HA 0.115 4.285 4.170 0.001 0.000 0.287 124 I C -0.268 175.878 176.117 0.048 0.000 1.042 124 I CA -0.805 60.545 61.300 0.083 0.000 1.067 124 I CB 2.186 40.222 38.000 0.059 0.000 1.233 124 I HN 0.136 nan 8.210 nan 0.000 0.431 125 V N 5.565 125.493 119.914 0.023 0.000 2.406 125 V HA 0.559 4.679 4.120 0.001 0.000 0.272 125 V C 0.658 176.733 176.094 -0.033 0.000 1.043 125 V CA -0.335 61.957 62.300 -0.014 0.000 0.915 125 V CB 1.310 33.116 31.823 -0.029 0.000 0.988 125 V HN 0.846 nan 8.190 nan 0.000 0.466 126 A N 4.541 127.338 122.820 -0.038 0.000 2.264 126 A HA 0.931 5.251 4.320 0.001 0.000 0.304 126 A C 0.190 177.731 177.584 -0.070 0.000 1.100 126 A CA -0.003 52.008 52.037 -0.044 0.000 0.839 126 A CB 1.047 20.033 19.000 -0.024 0.000 1.121 126 A HN 1.228 nan 8.150 nan 0.000 0.496 127 A N -0.287 122.490 122.820 -0.072 0.000 2.386 127 A HA 0.822 5.142 4.320 0.001 0.000 0.308 127 A C 0.061 177.594 177.584 -0.085 0.000 1.128 127 A CA 0.017 51.997 52.037 -0.096 0.000 0.789 127 A CB 1.394 20.329 19.000 -0.108 0.000 1.325 127 A HN 1.164 nan 8.150 nan 0.000 0.437 128 T N -1.287 113.180 114.554 -0.144 0.000 2.768 128 T HA 0.795 5.146 4.350 0.001 0.000 0.268 128 T C 0.347 174.872 174.700 -0.292 0.000 0.969 128 T CA 0.874 62.862 62.100 -0.186 0.000 1.008 128 T CB 1.074 69.788 68.868 -0.257 0.000 1.371 128 T HN 2.693 nan 8.240 nan 0.000 0.587 129 G N -0.258 108.187 108.800 -0.592 0.000 2.483 129 G HA2 0.112 4.073 3.960 0.001 0.000 0.521 129 G HA3 0.112 4.073 3.960 0.001 0.000 0.521 129 G C -1.861 173.013 174.900 -0.042 0.000 1.278 129 G CA -0.411 44.211 45.100 -0.797 0.000 0.965 129 G HN 0.880 nan 8.290 nan 0.000 0.504 130 L N -1.187 120.131 121.223 0.159 0.000 2.455 130 L HA 0.614 4.954 4.340 0.001 0.000 0.264 130 L C -0.020 177.076 176.870 0.377 0.000 0.968 130 L CA -0.726 54.357 54.840 0.406 0.000 0.827 130 L CB 2.185 44.580 42.059 0.560 0.000 1.317 130 L HN 0.838 nan 8.230 nan 0.000 0.407 131 W N 2.874 124.261 121.300 0.145 0.000 2.119 131 W HA 0.330 4.991 4.660 0.002 0.000 0.530 131 W C 0.775 177.346 176.519 0.087 0.000 1.988 131 W CA -0.238 57.121 57.345 0.023 0.000 2.234 131 W CB 0.420 29.788 29.460 -0.153 0.000 2.045 131 W HN 0.358 nan 8.180 nan 0.000 0.754 132 F N 1.164 120.717 119.950 -0.661 0.000 2.701 132 F HA 0.281 4.809 4.527 0.001 0.000 0.295 132 F C 0.118 175.709 175.800 -0.350 0.000 1.165 132 F CA -0.519 57.163 58.000 -0.530 0.000 1.399 132 F CB -0.676 37.920 39.000 -0.672 0.000 0.996 132 F HN 0.072 nan 8.300 nan 0.000 0.513 133 D N 1.787 122.161 120.400 -0.045 0.000 2.945 133 D HA 0.241 4.881 4.640 0.001 0.000 0.366 133 D C -2.880 173.523 176.300 0.171 0.000 1.352 133 D CA -2.011 52.043 54.000 0.090 0.000 0.810 133 D CB 0.611 41.491 40.800 0.133 0.000 1.170 133 D HN 0.030 nan 8.370 nan 0.000 0.461 134 P HA 0.245 nan 4.420 nan 0.000 0.276 134 P C -2.527 174.824 177.300 0.085 0.000 1.235 134 P CA -1.071 62.148 63.100 0.199 0.000 0.772 134 P CB 0.777 32.604 31.700 0.212 0.000 0.871 135 P HA 0.172 nan 4.420 nan 0.000 0.275 135 P C 1.272 178.563 177.300 -0.015 0.000 1.266 135 P CA -0.424 62.719 63.100 0.071 0.000 0.793 135 P CB 1.015 32.799 31.700 0.140 0.000 1.074 136 L N 0.067 121.274 121.223 -0.027 0.000 2.043 136 L HA -0.223 4.117 4.340 0.001 0.000 0.212 136 L C 2.546 179.366 176.870 -0.084 0.000 1.075 136 L CA 1.951 56.749 54.840 -0.071 0.000 0.752 136 L CB -1.094 40.937 42.059 -0.047 0.000 0.891 136 L HN 0.367 nan 8.230 nan 0.000 0.432 137 S N -0.919 114.755 115.700 -0.044 0.000 2.419 137 S HA -0.141 4.329 4.470 0.001 0.000 0.235 137 S C 1.911 176.445 174.600 -0.112 0.000 1.019 137 S CA 1.191 59.351 58.200 -0.066 0.000 0.982 137 S CB -0.092 63.081 63.200 -0.045 0.000 0.789 137 S HN 0.296 nan 8.310 nan 0.000 0.490 138 M N 1.188 120.721 119.600 -0.111 0.000 2.276 138 M HA 0.072 4.553 4.480 0.001 0.000 0.262 138 M C 2.236 178.394 176.300 -0.236 0.000 1.098 138 M CA 1.001 56.238 55.300 -0.104 0.000 1.167 138 M CB -1.098 31.514 32.600 0.020 0.000 1.337 138 M HN 0.365 nan 8.290 nan 0.000 0.446 139 R N 0.861 121.037 120.500 -0.539 0.000 2.170 139 R HA -0.110 4.231 4.340 0.001 0.000 0.242 139 R C 1.495 177.470 176.300 -0.542 0.000 1.145 139 R CA 1.342 56.799 56.100 -1.072 0.000 0.984 139 R CB -0.933 28.764 30.300 -1.006 0.000 0.869 139 R HN 0.333 nan 8.270 nan 0.000 0.455 140 L N 0.830 121.916 121.223 -0.228 0.000 2.591 140 L HA 0.197 4.538 4.340 0.001 0.000 0.228 140 L C 0.531 177.401 176.870 0.000 0.000 1.133 140 L CA -0.307 54.483 54.840 -0.084 0.000 0.880 140 L CB -0.179 41.840 42.059 -0.066 0.000 1.033 140 L HN 0.062 nan 8.230 nan 0.000 0.450 141 R N 0.981 121.512 120.500 0.051 0.000 2.531 141 R HA 0.245 4.586 4.340 0.001 0.000 0.273 141 R C 0.516 176.898 176.300 0.138 0.000 1.070 141 R CA -0.055 56.097 56.100 0.086 0.000 1.112 141 R CB 1.107 31.442 30.300 0.058 0.000 1.049 141 R HN 0.094 nan 8.270 nan 0.000 0.508 142 S N -0.402 115.334 115.700 0.060 0.000 2.652 142 S HA 0.060 4.531 4.470 0.001 0.000 0.270 142 S C 1.261 175.866 174.600 0.007 0.000 1.243 142 S CA -0.762 57.462 58.200 0.041 0.000 0.999 142 S CB 1.411 64.622 63.200 0.019 0.000 0.973 142 S HN 0.409 nan 8.310 nan 0.000 0.544 143 V N 1.362 121.272 119.914 -0.008 0.000 2.392 143 V HA -0.161 3.960 4.120 0.001 0.000 0.249 143 V C 2.305 178.369 176.094 -0.050 0.000 1.059 143 V CA 2.554 64.830 62.300 -0.040 0.000 1.051 143 V CB -1.160 30.651 31.823 -0.021 0.000 0.658 143 V HN 0.972 nan 8.190 nan 0.000 0.455 144 E N 0.178 120.363 120.200 -0.025 0.000 2.051 144 E HA -0.223 4.128 4.350 0.001 0.000 0.192 144 E C 2.127 178.705 176.600 -0.036 0.000 0.991 144 E CA 1.949 58.336 56.400 -0.021 0.000 0.799 144 E CB -0.244 29.452 29.700 -0.005 0.000 0.748 144 E HN 0.754 nan 8.360 nan 0.000 0.449 145 E N 0.417 120.596 120.200 -0.035 0.000 2.023 145 E HA -0.186 4.165 4.350 0.001 0.000 0.196 145 E C 2.178 178.724 176.600 -0.090 0.000 1.003 145 E CA 1.145 57.521 56.400 -0.040 0.000 0.809 145 E CB -0.275 29.407 29.700 -0.029 0.000 0.755 145 E HN 0.203 nan 8.360 nan 0.000 0.449 146 L N 0.942 122.069 121.223 -0.160 0.000 2.129 146 L HA -0.208 4.132 4.340 0.001 0.000 0.212 146 L C 2.537 179.069 176.870 -0.564 0.000 1.087 146 L CA 1.228 55.831 54.840 -0.396 0.000 0.757 146 L CB -0.855 40.915 42.059 -0.482 0.000 0.896 146 L HN 0.205 nan 8.230 nan 0.000 0.434 147 T N -1.337 113.044 114.554 -0.288 0.000 2.821 147 T HA -0.164 4.186 4.350 0.001 0.000 0.267 147 T C 1.958 176.617 174.700 -0.069 0.000 1.046 147 T CA 0.967 62.971 62.100 -0.161 0.000 1.139 147 T CB -0.099 68.742 68.868 -0.046 0.000 0.871 147 T HN 0.292 nan 8.240 nan 0.000 0.454 148 Q N 0.105 119.884 119.800 -0.035 0.000 2.167 148 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 148 Q C 1.998 178.048 176.000 0.083 0.000 0.970 148 Q CA 1.002 56.825 55.803 0.035 0.000 0.855 148 Q CB -0.514 28.252 28.738 0.046 0.000 0.911 148 Q HN 0.638 nan 8.270 nan 0.000 0.438 149 F N 0.180 120.064 119.950 -0.109 0.000 2.186 149 F HA -0.198 4.329 4.527 0.001 0.000 0.299 149 F C 1.609 177.477 175.800 0.113 0.000 1.090 149 F CA 0.809 58.785 58.000 -0.040 0.000 1.307 149 F CB 0.012 38.943 39.000 -0.115 0.000 1.019 149 F HN -0.083 nan 8.300 nan 0.000 0.489 150 F N 0.847 120.748 119.950 -0.083 0.000 2.146 150 F HA -0.144 4.384 4.527 0.001 0.000 0.298 150 F C 2.224 177.887 175.800 -0.229 0.000 1.096 150 F CA 0.866 58.728 58.000 -0.231 0.000 1.275 150 F CB -1.525 37.441 39.000 -0.056 0.000 1.008 150 F HN -0.006 nan 8.300 nan 0.000 0.480 151 L N -0.246 121.002 121.223 0.042 0.000 2.042 151 L HA -0.256 4.084 4.340 0.001 0.000 0.210 151 L C 2.750 179.524 176.870 -0.159 0.000 1.076 151 L CA 1.589 56.389 54.840 -0.067 0.000 0.749 151 L CB -0.627 41.406 42.059 -0.043 0.000 0.893 151 L HN 0.085 nan 8.230 nan 0.000 0.432 152 R N 0.608 121.072 120.500 -0.060 0.000 2.096 152 R HA -0.219 4.122 4.340 0.001 0.000 0.240 152 R C 2.050 178.301 176.300 -0.082 0.000 1.139 152 R CA 2.069 58.192 56.100 0.039 0.000 0.952 152 R CB -0.236 30.116 30.300 0.087 0.000 0.854 152 R HN 0.460 nan 8.270 nan 0.000 0.436 153 E N -0.087 119.989 120.200 -0.208 0.000 2.150 153 E HA -0.168 4.182 4.350 0.001 0.000 0.193 153 E C 2.083 178.591 176.600 -0.154 0.000 0.985 153 E CA 1.276 57.557 56.400 -0.198 0.000 0.814 153 E CB -0.041 29.470 29.700 -0.316 0.000 0.752 153 E HN 0.488 nan 8.360 nan 0.000 0.466 154 I N 0.841 121.306 120.570 -0.176 0.000 2.296 154 I HA -0.210 3.960 4.170 0.001 0.000 0.242 154 I C 2.482 178.474 176.117 -0.208 0.000 1.087 154 I CA 0.914 62.112 61.300 -0.170 0.000 1.393 154 I CB -0.053 37.850 38.000 -0.161 0.000 1.093 154 I HN -0.008 nan 8.210 nan 0.000 0.421 155 Q N -0.341 119.252 119.800 -0.345 0.000 2.062 155 Q HA -0.130 4.210 4.340 0.001 0.000 0.196 155 Q C 1.908 177.643 176.000 -0.442 0.000 0.967 155 Q CA 1.542 57.032 55.803 -0.522 0.000 0.832 155 Q CB 0.002 28.184 28.738 -0.927 0.000 0.899 155 Q HN 0.459 nan 8.270 nan 0.000 0.442 156 Y N -0.789 119.495 120.300 -0.027 0.000 2.284 156 Y HA 0.396 4.947 4.550 0.001 0.000 0.293 156 Y C 1.137 177.027 175.900 -0.017 0.000 1.140 156 Y CA 0.545 58.635 58.100 -0.017 0.000 1.153 156 Y CB 0.126 38.580 38.460 -0.010 0.000 1.114 156 Y HN 0.094 nan 8.280 nan 0.000 0.521 157 G N -0.535 108.334 108.800 0.115 0.000 2.352 157 G HA2 0.231 4.192 3.960 0.001 0.000 0.305 157 G HA3 0.231 4.192 3.960 0.001 0.000 0.305 157 G C -1.620 173.307 174.900 0.045 0.000 1.537 157 G CA -1.129 44.005 45.100 0.057 0.000 0.959 157 G HN 0.020 nan 8.290 nan 0.000 0.668 158 I N 1.852 122.441 120.570 0.031 0.000 2.441 158 I HA 0.296 4.467 4.170 0.001 0.000 0.287 158 I C 1.124 177.292 176.117 0.084 0.000 1.049 158 I CA 0.240 61.570 61.300 0.049 0.000 1.381 158 I CB 0.823 38.850 38.000 0.045 0.000 1.409 158 I HN 0.949 nan 8.210 nan 0.000 0.523 159 E N 3.494 123.766 120.200 0.119 0.000 3.333 159 E HA -0.325 4.026 4.350 0.001 0.000 0.342 159 E C 0.063 176.718 176.600 0.092 0.000 1.501 159 E CA 1.797 58.272 56.400 0.125 0.000 1.770 159 E CB -0.441 29.334 29.700 0.125 0.000 1.817 159 E HN 0.945 nan 8.360 nan 0.000 0.485 160 D N 0.131 120.577 120.400 0.077 0.000 2.463 160 D HA 0.046 4.687 4.640 0.001 0.000 0.224 160 D C 0.946 177.276 176.300 0.050 0.000 1.174 160 D CA 0.883 54.918 54.000 0.059 0.000 0.829 160 D CB -0.161 40.670 40.800 0.051 0.000 0.993 160 D HN 0.416 nan 8.370 nan 0.000 0.497 161 T N -4.634 109.952 114.554 0.053 0.000 3.057 161 T HA 0.312 4.662 4.350 0.001 0.000 0.254 161 T C 1.846 176.569 174.700 0.039 0.000 1.094 161 T CA 0.660 62.786 62.100 0.043 0.000 1.088 161 T CB -0.092 68.802 68.868 0.043 0.000 0.934 161 T HN 0.316 nan 8.240 nan 0.000 0.497 162 G N 1.560 110.387 108.800 0.045 0.000 2.212 162 G HA2 -0.236 3.725 3.960 0.001 0.000 0.266 162 G HA3 -0.236 3.725 3.960 0.001 0.000 0.266 162 G C 0.113 175.031 174.900 0.029 0.000 0.978 162 G CA 0.195 45.321 45.100 0.043 0.000 0.632 162 G HN 0.664 nan 8.290 nan 0.000 0.537 163 I N 1.885 122.470 120.570 0.026 0.000 2.494 163 I HA 0.211 4.382 4.170 0.001 0.000 0.289 163 I C 1.041 177.157 176.117 -0.000 0.000 1.106 163 I CA -0.168 61.140 61.300 0.013 0.000 1.369 163 I CB 0.395 38.406 38.000 0.017 0.000 1.410 163 I HN 0.098 nan 8.210 nan 0.000 0.523 164 R N 5.343 125.833 120.500 -0.016 0.000 2.349 164 R HA 0.595 4.936 4.340 0.001 0.000 0.299 164 R C -0.018 176.246 176.300 -0.060 0.000 1.027 164 R CA -0.648 55.426 56.100 -0.043 0.000 0.958 164 R CB 1.202 31.469 30.300 -0.054 0.000 1.047 164 R HN 0.691 nan 8.270 nan 0.000 0.468 165 A N 1.457 124.228 122.820 -0.082 0.000 2.462 165 A HA 0.347 4.668 4.320 0.001 0.000 0.243 165 A C 1.033 178.551 177.584 -0.111 0.000 1.076 165 A CA 0.060 52.040 52.037 -0.096 0.000 0.773 165 A CB 0.402 19.331 19.000 -0.119 0.000 1.010 165 A HN 0.939 nan 8.150 nan 0.000 0.493 166 G N 0.455 109.188 108.800 -0.113 0.000 3.377 166 G HA2 0.464 4.424 3.960 0.001 0.000 0.257 166 G HA3 0.464 4.424 3.960 0.001 0.000 0.257 166 G C -0.033 174.767 174.900 -0.167 0.000 1.038 166 G CA 0.351 45.373 45.100 -0.130 0.000 0.809 166 G HN 0.765 nan 8.290 nan 0.000 0.526 167 I N -0.399 120.071 120.570 -0.166 0.000 2.947 167 I HA 0.465 4.636 4.170 0.001 0.000 0.301 167 I C -1.794 174.213 176.117 -0.183 0.000 1.453 167 I CA -1.230 59.955 61.300 -0.192 0.000 0.984 167 I CB 2.531 40.432 38.000 -0.163 0.000 1.333 167 I HN -0.144 nan 8.210 nan 0.000 0.475 168 I N 4.994 125.450 120.570 -0.191 0.000 2.362 168 I HA 0.386 4.557 4.170 0.001 0.000 0.289 168 I C -0.771 175.256 176.117 -0.149 0.000 0.994 168 I CA -0.574 60.590 61.300 -0.226 0.000 1.158 168 I CB 1.653 39.505 38.000 -0.246 0.000 1.315 168 I HN 0.325 nan 8.210 nan 0.000 0.451 169 K N 7.174 127.493 120.400 -0.135 0.000 2.206 169 K HA 0.744 5.065 4.320 0.001 0.000 0.264 169 K C -0.948 175.684 176.600 0.052 0.000 0.967 169 K CA -0.487 55.792 56.287 -0.013 0.000 0.844 169 K CB 1.392 33.889 32.500 -0.005 0.000 1.099 169 K HN 0.461 nan 8.250 nan 0.000 0.441 170 V N -0.296 119.715 119.914 0.162 0.000 3.167 170 V HA 1.028 5.148 4.120 0.001 0.000 0.310 170 V C -1.063 175.211 176.094 0.300 0.000 1.207 170 V CA -0.691 61.740 62.300 0.219 0.000 1.059 170 V CB 1.346 33.309 31.823 0.233 0.000 1.079 170 V HN 0.964 nan 8.190 nan 0.000 0.446 171 A N 0.660 123.651 122.820 0.285 0.000 2.608 171 A HA 0.964 5.285 4.320 0.001 0.000 0.292 171 A C -0.477 177.245 177.584 0.229 0.000 1.066 171 A CA 0.011 52.247 52.037 0.331 0.000 0.676 171 A CB 1.506 20.718 19.000 0.354 0.000 1.277 171 A HN 2.347 nan 8.150 nan 0.000 0.413 172 T N -1.716 112.982 114.554 0.241 0.000 2.883 172 T HA 0.780 5.131 4.350 0.001 0.000 0.301 172 T C -0.463 174.317 174.700 0.132 0.000 1.158 172 T CA 0.031 62.203 62.100 0.120 0.000 1.007 172 T CB 1.708 70.612 68.868 0.060 0.000 1.186 172 T HN 1.942 nan 8.240 nan 0.000 0.499 173 T N -1.159 113.382 114.554 -0.021 0.000 3.305 173 T HA 0.676 5.027 4.350 0.001 0.000 0.348 173 T C 0.758 175.418 174.700 -0.066 0.000 1.394 173 T CA 0.252 62.314 62.100 -0.063 0.000 1.549 173 T CB -0.197 68.478 68.868 -0.321 0.000 0.962 173 T HN 2.158 nan 8.240 nan 0.000 0.609 174 G N 2.148 110.931 108.800 -0.028 0.000 2.445 174 G HA2 -0.122 3.839 3.960 0.001 0.000 0.212 174 G HA3 -0.122 3.839 3.960 0.001 0.000 0.212 174 G C -0.566 174.314 174.900 -0.034 0.000 1.217 174 G CA -0.534 44.542 45.100 -0.040 0.000 1.002 174 G HN 0.808 nan 8.290 nan 0.000 0.574 175 K N 1.049 121.427 120.400 -0.037 0.000 2.451 175 K HA 0.517 4.837 4.320 0.001 0.000 0.280 175 K C 0.930 177.514 176.600 -0.027 0.000 1.020 175 K CA 0.331 56.599 56.287 -0.032 0.000 1.008 175 K CB 0.276 32.758 32.500 -0.029 0.000 0.917 175 K HN 1.392 nan 8.250 nan 0.000 0.478 176 A N 3.540 126.344 122.820 -0.027 0.000 2.498 176 A HA 0.094 4.414 4.320 0.001 0.000 0.239 176 A C 0.417 177.999 177.584 -0.002 0.000 1.068 176 A CA 0.086 52.113 52.037 -0.017 0.000 0.766 176 A CB -0.047 18.932 19.000 -0.034 0.000 1.003 176 A HN 0.893 nan 8.150 nan 0.000 0.497 177 T N 0.352 114.919 114.554 0.022 0.000 2.754 177 T HA 0.402 4.753 4.350 0.001 0.000 0.286 177 T C -1.903 172.831 174.700 0.057 0.000 0.997 177 T CA -1.094 61.033 62.100 0.045 0.000 0.982 177 T CB 0.328 69.244 68.868 0.081 0.000 1.027 177 T HN 0.331 nan 8.240 nan 0.000 0.529 178 P HA 0.005 nan 4.420 nan 0.000 0.216 178 P C 1.276 178.641 177.300 0.108 0.000 1.153 178 P CA 0.617 63.761 63.100 0.074 0.000 0.848 178 P CB -0.159 31.588 31.700 0.078 0.000 0.787 179 F N 0.781 120.745 119.950 0.023 0.000 2.134 179 F HA -0.180 4.348 4.527 0.001 0.000 0.299 179 F C 2.151 177.986 175.800 0.059 0.000 1.097 179 F CA 1.645 59.668 58.000 0.038 0.000 1.264 179 F CB -0.827 38.199 39.000 0.042 0.000 1.001 179 F HN -0.110 nan 8.300 nan 0.000 0.479 180 Q N 0.035 119.826 119.800 -0.015 0.000 2.170 180 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 180 Q C 2.027 177.954 176.000 -0.121 0.000 0.976 180 Q CA 1.913 57.666 55.803 -0.084 0.000 0.858 180 Q CB -0.281 28.478 28.738 0.035 0.000 0.907 180 Q HN 0.579 nan 8.270 nan 0.000 0.433 181 E N 0.530 120.678 120.200 -0.086 0.000 2.110 181 E HA -0.159 4.192 4.350 0.001 0.000 0.193 181 E C 2.015 178.554 176.600 -0.101 0.000 0.988 181 E CA 0.739 57.090 56.400 -0.083 0.000 0.804 181 E CB -0.085 29.584 29.700 -0.052 0.000 0.745 181 E HN 0.352 nan 8.360 nan 0.000 0.458 182 L N 0.731 121.858 121.223 -0.160 0.000 2.046 182 L HA -0.172 4.169 4.340 0.001 0.000 0.208 182 L C 2.516 179.274 176.870 -0.186 0.000 1.077 182 L CA 0.795 55.531 54.840 -0.174 0.000 0.747 182 L CB -0.487 41.436 42.059 -0.226 0.000 0.896 182 L HN 0.065 nan 8.230 nan 0.000 0.432 183 V N -0.087 119.638 119.914 -0.314 0.000 2.287 183 V HA -0.300 3.821 4.120 0.001 0.000 0.248 183 V C 2.446 178.625 176.094 0.141 0.000 1.053 183 V CA 1.566 63.815 62.300 -0.085 0.000 1.027 183 V CB -0.419 31.335 31.823 -0.115 0.000 0.646 183 V HN 0.260 nan 8.190 nan 0.000 0.447 184 L N -0.404 120.856 121.223 0.062 0.000 2.046 184 L HA -0.170 4.171 4.340 0.001 0.000 0.208 184 L C 2.428 179.428 176.870 0.216 0.000 1.077 184 L CA 1.923 56.844 54.840 0.135 0.000 0.747 184 L CB -0.664 41.320 42.059 -0.126 0.000 0.896 184 L HN 0.254 nan 8.230 nan 0.000 0.432 185 K N -1.106 119.356 120.400 0.104 0.000 2.025 185 K HA -0.099 4.222 4.320 0.001 0.000 0.207 185 K C 2.152 178.840 176.600 0.146 0.000 1.049 185 K CA 1.269 57.624 56.287 0.114 0.000 0.933 185 K CB -0.326 32.200 32.500 0.043 0.000 0.714 185 K HN 0.324 nan 8.250 nan 0.000 0.438 186 A N 1.480 124.383 122.820 0.138 0.000 1.933 186 A HA -0.106 4.215 4.320 0.001 0.000 0.218 186 A C 2.353 180.137 177.584 0.332 0.000 1.175 186 A CA 1.772 53.900 52.037 0.152 0.000 0.628 186 A CB -0.665 18.333 19.000 -0.003 0.000 0.814 186 A HN 0.334 nan 8.150 nan 0.000 0.444 187 A N 0.038 123.119 122.820 0.436 0.000 1.883 187 A HA 0.098 4.419 4.320 0.001 0.000 0.217 187 A C 2.523 180.219 177.584 0.187 0.000 1.186 187 A CA 2.287 54.521 52.037 0.329 0.000 0.624 187 A CB -1.091 18.068 19.000 0.266 0.000 0.822 187 A HN 1.095 nan 8.150 nan 0.000 0.444 188 A N -0.278 122.676 122.820 0.225 0.000 1.933 188 A HA -0.170 4.151 4.320 0.001 0.000 0.218 188 A C 2.237 179.875 177.584 0.090 0.000 1.175 188 A CA 1.578 53.699 52.037 0.140 0.000 0.628 188 A CB -0.458 18.694 19.000 0.254 0.000 0.814 188 A HN 0.580 nan 8.150 nan 0.000 0.444 189 R N -0.480 120.086 120.500 0.110 0.000 2.081 189 R HA -0.050 4.290 4.340 0.001 0.000 0.235 189 R C 2.482 178.816 176.300 0.056 0.000 1.131 189 R CA 1.215 57.358 56.100 0.071 0.000 0.960 189 R CB -0.481 29.857 30.300 0.064 0.000 0.856 189 R HN 0.499 nan 8.270 nan 0.000 0.436 190 A N 0.414 123.290 122.820 0.094 0.000 1.902 190 A HA -0.180 4.141 4.320 0.001 0.000 0.217 190 A C 2.208 179.793 177.584 0.002 0.000 1.181 190 A CA 1.801 53.880 52.037 0.070 0.000 0.623 190 A CB -0.622 18.480 19.000 0.169 0.000 0.818 190 A HN 0.303 nan 8.150 nan 0.000 0.443 191 S N -0.541 115.151 115.700 -0.013 0.000 2.368 191 S HA -0.095 4.376 4.470 0.001 0.000 0.225 191 S C 1.923 176.487 174.600 -0.062 0.000 1.030 191 S CA 1.410 59.567 58.200 -0.071 0.000 0.999 191 S CB -0.486 62.647 63.200 -0.111 0.000 0.844 191 S HN 0.485 nan 8.310 nan 0.000 0.459 192 L N 0.880 122.084 121.223 -0.032 0.000 2.083 192 L HA -0.059 4.282 4.340 0.001 0.000 0.209 192 L C 2.853 179.705 176.870 -0.031 0.000 1.083 192 L CA 1.298 56.122 54.840 -0.028 0.000 0.752 192 L CB -0.550 41.506 42.059 -0.005 0.000 0.899 192 L HN 0.408 nan 8.230 nan 0.000 0.433 193 A N -0.598 122.207 122.820 -0.026 0.000 2.014 193 A HA -0.135 4.185 4.320 0.001 0.000 0.218 193 A C 2.305 179.858 177.584 -0.052 0.000 1.163 193 A CA 1.873 53.892 52.037 -0.031 0.000 0.652 193 A CB -0.546 18.440 19.000 -0.023 0.000 0.808 193 A HN 0.502 nan 8.150 nan 0.000 0.449 194 T N -6.090 108.424 114.554 -0.067 0.000 2.990 194 T HA 0.423 4.773 4.350 0.001 0.000 0.249 194 T C 1.479 176.122 174.700 -0.095 0.000 1.039 194 T CA 1.130 63.177 62.100 -0.088 0.000 1.036 194 T CB 0.356 69.160 68.868 -0.107 0.000 0.994 194 T HN 1.623 nan 8.240 nan 0.000 0.489 195 G N 1.445 110.187 108.800 -0.096 0.000 2.176 195 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 195 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 195 G C 0.232 175.042 174.900 -0.151 0.000 0.979 195 G CA 0.283 45.318 45.100 -0.110 0.000 0.641 195 G HN 1.570 nan 8.290 nan 0.000 0.530 196 V N -0.775 119.042 119.914 -0.161 0.000 2.732 196 V HA 0.789 4.909 4.120 0.001 0.000 0.297 196 V C -1.134 174.798 176.094 -0.271 0.000 1.060 196 V CA -1.630 60.540 62.300 -0.216 0.000 1.038 196 V CB 1.392 33.095 31.823 -0.200 0.000 1.003 196 V HN 0.202 nan 8.190 nan 0.000 0.481 197 P HA 0.288 nan 4.420 nan 0.000 0.274 197 P C -0.685 176.410 177.300 -0.342 0.000 1.256 197 P CA -0.226 62.570 63.100 -0.506 0.000 0.795 197 P CB 1.121 32.097 31.700 -1.207 0.000 1.038 198 V N 0.282 120.056 119.914 -0.233 0.000 2.513 198 V HA 0.540 4.661 4.120 0.001 0.000 0.299 198 V C 0.512 176.635 176.094 0.049 0.000 1.035 198 V CA -0.225 61.985 62.300 -0.150 0.000 0.889 198 V CB 1.529 33.155 31.823 -0.329 0.000 0.988 198 V HN 0.699 nan 8.190 nan 0.000 0.440 199 T N 2.589 117.195 114.554 0.087 0.000 2.900 199 T HA 0.741 5.091 4.350 0.001 0.000 0.295 199 T C -0.425 174.366 174.700 0.152 0.000 1.044 199 T CA -0.050 62.153 62.100 0.171 0.000 0.995 199 T CB 1.689 70.680 68.868 0.204 0.000 1.072 199 T HN 1.071 nan 8.240 nan 0.000 0.473 200 T N 0.865 115.510 114.554 0.151 0.000 2.916 200 T HA 0.575 4.926 4.350 0.001 0.000 0.292 200 T C -0.971 173.792 174.700 0.104 0.000 1.064 200 T CA -0.751 61.461 62.100 0.187 0.000 1.011 200 T CB 1.411 70.418 68.868 0.232 0.000 1.152 200 T HN 0.793 nan 8.240 nan 0.000 0.510 201 H N 0.545 119.686 119.070 0.118 0.000 2.467 201 H HA 0.660 5.217 4.556 0.001 0.000 0.326 201 H C -0.098 175.331 175.328 0.169 0.000 1.094 201 H CA -0.171 55.946 56.048 0.115 0.000 1.253 201 H CB 1.226 31.285 29.762 0.494 0.000 1.439 201 H HN 1.036 nan 8.280 nan 0.000 0.479 202 T N 1.717 116.203 114.554 -0.114 0.000 2.901 202 T HA 0.648 4.999 4.350 0.001 0.000 0.293 202 T C -0.451 174.216 174.700 -0.054 0.000 1.084 202 T CA -0.822 61.294 62.100 0.026 0.000 1.008 202 T CB 1.502 70.390 68.868 0.033 0.000 1.170 202 T HN 0.718 nan 8.240 nan 0.000 0.509 203 A N 1.040 123.879 122.820 0.032 0.000 2.910 203 A HA 0.723 5.044 4.320 0.001 0.000 0.316 203 A C 1.652 179.214 177.584 -0.038 0.000 1.493 203 A CA -0.174 51.868 52.037 0.008 0.000 1.150 203 A CB -0.917 18.086 19.000 0.005 0.000 1.159 203 A HN 1.345 nan 8.150 nan 0.000 0.526 204 A N 1.744 124.547 122.820 -0.029 0.000 1.903 204 A HA -0.204 4.117 4.320 0.001 0.000 0.219 204 A C 2.497 179.964 177.584 -0.196 0.000 1.191 204 A CA 2.532 54.541 52.037 -0.046 0.000 0.638 204 A CB -0.927 18.099 19.000 0.043 0.000 0.823 204 A HN 1.562 nan 8.150 nan 0.000 0.451 205 S N -0.848 114.776 115.700 -0.127 0.000 2.469 205 S HA -0.174 4.297 4.470 0.001 0.000 0.238 205 S C 1.445 175.926 174.600 -0.199 0.000 0.998 205 S CA 1.405 59.516 58.200 -0.149 0.000 0.957 205 S CB -0.370 62.785 63.200 -0.075 0.000 0.764 205 S HN 0.717 nan 8.310 nan 0.000 0.514 206 Q N 0.176 119.860 119.800 -0.194 0.000 2.220 206 Q HA 0.348 4.689 4.340 0.001 0.000 0.205 206 Q C -0.308 175.547 176.000 -0.243 0.000 0.865 206 Q CA -0.355 55.344 55.803 -0.174 0.000 0.960 206 Q CB 0.201 28.877 28.738 -0.103 0.000 1.097 206 Q HN 0.490 nan 8.270 nan 0.000 0.493 207 R N 0.521 120.740 120.500 -0.469 0.000 3.641 207 R HA -0.197 4.144 4.340 0.001 0.000 0.286 207 R C -0.145 176.085 176.300 -0.117 0.000 1.153 207 R CA 0.571 56.305 56.100 -0.610 0.000 0.775 207 R CB -1.428 28.606 30.300 -0.443 0.000 1.215 207 R HN 0.300 nan 8.270 nan 0.000 0.474 208 D N -0.381 119.983 120.400 -0.060 0.000 2.228 208 D HA -0.115 4.525 4.640 0.001 0.000 0.203 208 D C 2.030 178.360 176.300 0.049 0.000 0.988 208 D CA 1.682 55.685 54.000 0.005 0.000 0.864 208 D CB -0.336 40.478 40.800 0.024 0.000 0.928 208 D HN 0.611 nan 8.370 nan 0.000 0.469 209 G N 0.671 109.570 108.800 0.165 0.000 2.475 209 G HA2 -0.299 3.662 3.960 0.001 0.000 0.220 209 G HA3 -0.299 3.662 3.960 0.001 0.000 0.220 209 G C 1.512 176.384 174.900 -0.046 0.000 1.125 209 G CA 0.704 45.843 45.100 0.065 0.000 0.755 209 G HN 0.322 nan 8.290 nan 0.000 0.565 210 E N -0.404 119.835 120.200 0.065 0.000 2.047 210 E HA -0.143 4.207 4.350 0.001 0.000 0.191 210 E C 2.437 179.001 176.600 -0.059 0.000 0.987 210 E CA 1.014 57.408 56.400 -0.010 0.000 0.799 210 E CB -0.178 29.559 29.700 0.061 0.000 0.752 210 E HN 0.566 nan 8.360 nan 0.000 0.449 211 Q N 0.775 120.543 119.800 -0.053 0.000 2.124 211 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 211 Q C 2.127 178.028 176.000 -0.166 0.000 0.977 211 Q CA 1.382 57.135 55.803 -0.085 0.000 0.850 211 Q CB 0.124 28.820 28.738 -0.071 0.000 0.901 211 Q HN 0.320 nan 8.270 nan 0.000 0.429 212 Q N -0.174 119.505 119.800 -0.202 0.000 2.030 212 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 212 Q C 2.155 177.846 176.000 -0.515 0.000 0.986 212 Q CA 1.513 57.067 55.803 -0.415 0.000 0.843 212 Q CB -0.298 28.297 28.738 -0.239 0.000 0.904 212 Q HN 0.477 nan 8.270 nan 0.000 0.420 213 A N 1.281 123.965 122.820 -0.226 0.000 1.917 213 A HA -0.215 4.106 4.320 0.001 0.000 0.219 213 A C 2.337 179.947 177.584 0.044 0.000 1.182 213 A CA 1.854 53.858 52.037 -0.054 0.000 0.633 213 A CB -0.947 17.844 19.000 -0.349 0.000 0.819 213 A HN 0.433 nan 8.150 nan 0.000 0.448 214 A N -0.183 122.606 122.820 -0.051 0.000 1.902 214 A HA -0.097 4.223 4.320 0.001 0.000 0.217 214 A C 2.124 179.694 177.584 -0.022 0.000 1.181 214 A CA 1.613 53.642 52.037 -0.013 0.000 0.623 214 A CB -0.614 18.370 19.000 -0.028 0.000 0.818 214 A HN 0.525 nan 8.150 nan 0.000 0.443 215 I N -1.719 118.772 120.570 -0.131 0.000 2.252 215 I HA -0.226 3.944 4.170 0.001 0.000 0.245 215 I C 2.306 178.407 176.117 -0.027 0.000 1.102 215 I CA 1.265 62.482 61.300 -0.138 0.000 1.385 215 I CB -0.456 37.387 38.000 -0.261 0.000 1.064 215 I HN 0.354 nan 8.210 nan 0.000 0.414 216 F N 1.128 121.123 119.950 0.074 0.000 2.095 216 F HA -0.229 4.299 4.527 0.001 0.000 0.298 216 F C 2.588 178.441 175.800 0.088 0.000 1.104 216 F CA 1.202 59.260 58.000 0.096 0.000 1.232 216 F CB -0.368 38.725 39.000 0.156 0.000 0.987 216 F HN 0.039 nan 8.300 nan 0.000 0.475 217 E N 0.080 120.453 120.200 0.289 0.000 2.110 217 E HA -0.183 4.168 4.350 0.001 0.000 0.193 217 E C 2.180 178.851 176.600 0.118 0.000 0.988 217 E CA 1.407 57.918 56.400 0.186 0.000 0.804 217 E CB -0.175 29.628 29.700 0.172 0.000 0.745 217 E HN 0.332 nan 8.360 nan 0.000 0.458 218 S N 0.535 116.292 115.700 0.096 0.000 2.507 218 S HA -0.082 4.388 4.470 0.001 0.000 0.235 218 S C 1.419 176.059 174.600 0.067 0.000 0.988 218 S CA 0.691 58.928 58.200 0.063 0.000 0.944 218 S CB 0.088 63.311 63.200 0.039 0.000 0.762 218 S HN 0.121 nan 8.310 nan 0.000 0.526 219 E N 0.453 120.711 120.200 0.097 0.000 2.498 219 E HA 0.242 4.593 4.350 0.001 0.000 0.203 219 E C 1.247 177.895 176.600 0.080 0.000 1.013 219 E CA 0.434 56.889 56.400 0.092 0.000 0.927 219 E CB 0.335 30.111 29.700 0.126 0.000 1.012 219 E HN 0.667 nan 8.360 nan 0.000 0.482 220 G N 1.926 110.773 108.800 0.078 0.000 2.148 220 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 220 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 220 G C 0.165 175.093 174.900 0.046 0.000 0.981 220 G CA 0.471 45.603 45.100 0.054 0.000 0.670 220 G HN 0.258 nan 8.290 nan 0.000 0.528 221 L N 1.680 122.946 121.223 0.072 0.000 2.426 221 L HA 0.678 5.018 4.340 0.001 0.000 0.271 221 L C 0.926 177.795 176.870 -0.003 0.000 1.169 221 L CA 0.424 55.281 54.840 0.029 0.000 0.836 221 L CB 1.362 43.443 42.059 0.037 0.000 1.112 221 L HN 0.311 nan 8.230 nan 0.000 0.465 222 S N 5.265 120.931 115.700 -0.056 0.000 2.545 222 S HA 0.377 4.848 4.470 0.001 0.000 0.275 222 S C -1.649 172.836 174.600 -0.191 0.000 1.299 222 S CA -1.121 57.019 58.200 -0.100 0.000 1.048 222 S CB 0.901 64.046 63.200 -0.091 0.000 0.938 222 S HN 0.619 nan 8.310 nan 0.000 0.496 223 P HA -0.101 nan 4.420 nan 0.000 0.219 223 P C 1.364 178.370 177.300 -0.489 0.000 1.146 223 P CA 1.114 63.708 63.100 -0.843 0.000 0.808 223 P CB -0.135 30.765 31.700 -1.333 0.000 0.779 224 S N -1.584 113.961 115.700 -0.258 0.000 2.515 224 S HA -0.022 4.449 4.470 0.001 0.000 0.231 224 S C 1.660 176.267 174.600 0.012 0.000 0.987 224 S CA 0.500 58.639 58.200 -0.102 0.000 0.936 224 S CB -0.596 62.559 63.200 -0.074 0.000 0.766 224 S HN 0.014 nan 8.310 nan 0.000 0.528 225 R N 0.798 121.274 120.500 -0.040 0.000 2.359 225 R HA 0.393 4.734 4.340 0.001 0.000 0.231 225 R C -0.560 175.781 176.300 0.069 0.000 0.913 225 R CA 0.061 56.142 56.100 -0.031 0.000 1.075 225 R CB 0.248 30.470 30.300 -0.130 0.000 1.087 225 R HN 0.346 nan 8.270 nan 0.000 0.515 226 V N 0.428 120.431 119.914 0.148 0.000 2.588 226 V HA 0.253 4.374 4.120 0.001 0.000 0.304 226 V C -0.441 175.787 176.094 0.222 0.000 1.042 226 V CA -1.219 61.190 62.300 0.181 0.000 0.877 226 V CB 2.476 34.361 31.823 0.102 0.000 0.996 226 V HN 0.113 nan 8.190 nan 0.000 0.425 227 C N 7.011 126.413 119.300 0.171 0.000 2.281 227 C HA 0.593 5.054 4.460 0.001 0.000 0.323 227 C C -0.200 174.807 174.990 0.028 0.000 1.270 227 C CA -0.634 58.346 59.018 -0.063 0.000 1.559 227 C CB -0.419 27.125 27.740 -0.327 0.000 2.239 227 C HN 0.707 nan 8.230 nan 0.000 0.488 228 I N 6.786 127.353 120.570 -0.005 0.000 2.294 228 I HA 0.280 4.451 4.170 0.001 0.000 0.295 228 I C 1.252 177.321 176.117 -0.080 0.000 1.098 228 I CA 0.502 61.791 61.300 -0.018 0.000 1.277 228 I CB -0.039 37.914 38.000 -0.078 0.000 1.434 228 I HN 0.901 nan 8.210 nan 0.000 0.498 229 G N 4.611 113.341 108.800 -0.116 0.000 2.562 229 G HA2 0.242 4.203 3.960 0.001 0.000 0.275 229 G HA3 0.242 4.203 3.960 0.001 0.000 0.275 229 G C 0.332 175.027 174.900 -0.341 0.000 1.196 229 G CA -0.135 44.794 45.100 -0.285 0.000 0.908 229 G HN 0.780 nan 8.290 nan 0.000 0.524 230 H N -0.900 117.944 119.070 -0.377 0.000 2.861 230 H HA -0.159 4.397 4.556 0.001 0.000 0.289 230 H C 1.955 177.137 175.328 -0.244 0.000 1.176 230 H CA 0.475 56.203 56.048 -0.533 0.000 1.146 230 H CB -1.792 27.621 29.762 -0.581 0.000 1.330 230 H HN 0.351 nan 8.280 nan 0.000 0.379 231 S N 0.113 115.780 115.700 -0.055 0.000 2.474 231 S HA -0.095 4.375 4.470 0.001 0.000 0.235 231 S C 1.694 176.317 174.600 0.039 0.000 0.997 231 S CA 0.963 59.175 58.200 0.020 0.000 0.949 231 S CB 0.070 63.262 63.200 -0.014 0.000 0.766 231 S HN 0.702 nan 8.310 nan 0.000 0.517 232 D N 0.756 121.164 120.400 0.014 0.000 2.363 232 D HA -0.052 4.589 4.640 0.001 0.000 0.226 232 D C 0.354 176.695 176.300 0.068 0.000 1.020 232 D CA 0.343 54.373 54.000 0.051 0.000 0.892 232 D CB -0.240 40.600 40.800 0.066 0.000 0.900 232 D HN 0.143 nan 8.370 nan 0.000 0.531 233 D N 0.177 120.614 120.400 0.063 0.000 2.347 233 D HA -0.026 4.615 4.640 0.001 0.000 0.215 233 D C 0.515 176.845 176.300 0.049 0.000 0.976 233 D CA 0.728 54.771 54.000 0.072 0.000 0.884 233 D CB 0.273 41.117 40.800 0.074 0.000 0.915 233 D HN 0.188 nan 8.370 nan 0.000 0.526 234 T N -0.762 113.826 114.554 0.056 0.000 2.912 234 T HA 0.187 4.538 4.350 0.001 0.000 0.288 234 T C -0.121 174.614 174.700 0.058 0.000 1.030 234 T CA -0.780 61.346 62.100 0.043 0.000 1.020 234 T CB 1.440 70.329 68.868 0.035 0.000 1.056 234 T HN -0.279 nan 8.240 nan 0.000 0.480 235 D N 1.647 122.073 120.400 0.042 0.000 2.363 235 D HA 0.107 4.747 4.640 0.001 0.000 0.214 235 D C -0.208 176.125 176.300 0.056 0.000 1.093 235 D CA 0.004 54.031 54.000 0.046 0.000 0.837 235 D CB 0.363 41.182 40.800 0.031 0.000 0.948 235 D HN 0.506 nan 8.370 nan 0.000 0.507 236 D N 1.509 121.951 120.400 0.071 0.000 2.470 236 D HA -0.012 4.629 4.640 0.001 0.000 0.226 236 D C 1.243 177.627 176.300 0.140 0.000 1.196 236 D CA -0.321 53.735 54.000 0.093 0.000 0.979 236 D CB 0.567 41.411 40.800 0.074 0.000 1.059 236 D HN -0.047 nan 8.370 nan 0.000 0.515 237 L N 2.972 124.250 121.223 0.092 0.000 2.201 237 L HA -0.117 4.224 4.340 0.001 0.000 0.212 237 L C 1.977 178.887 176.870 0.067 0.000 1.105 237 L CA 1.395 56.280 54.840 0.075 0.000 0.775 237 L CB -0.235 41.861 42.059 0.062 0.000 0.913 237 L HN 0.222 nan 8.230 nan 0.000 0.440 238 S N -1.312 114.437 115.700 0.081 0.000 2.368 238 S HA -0.258 4.213 4.470 0.001 0.000 0.225 238 S C 1.819 176.465 174.600 0.077 0.000 1.030 238 S CA 1.575 59.818 58.200 0.072 0.000 0.999 238 S CB -0.699 62.543 63.200 0.070 0.000 0.844 238 S HN 0.698 nan 8.310 nan 0.000 0.459 239 Y N 2.351 122.641 120.300 -0.016 0.000 2.145 239 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 239 Y C 1.886 177.755 175.900 -0.051 0.000 1.145 239 Y CA 1.388 59.469 58.100 -0.033 0.000 1.148 239 Y CB -0.404 38.037 38.460 -0.032 0.000 0.981 239 Y HN 0.113 nan 8.280 nan 0.000 0.507 240 L N 0.078 121.144 121.223 -0.262 0.000 2.027 240 L HA -0.193 4.148 4.340 0.001 0.000 0.206 240 L C 2.727 179.420 176.870 -0.295 0.000 1.074 240 L CA 1.975 56.598 54.840 -0.361 0.000 0.745 240 L CB -1.284 40.685 42.059 -0.150 0.000 0.898 240 L HN 0.420 nan 8.230 nan 0.000 0.433 241 T N -2.323 112.130 114.554 -0.169 0.000 2.881 241 T HA -0.120 4.231 4.350 0.001 0.000 0.270 241 T C 1.886 176.442 174.700 -0.240 0.000 1.068 241 T CA 0.958 62.937 62.100 -0.202 0.000 1.131 241 T CB -0.317 68.582 68.868 0.052 0.000 0.871 241 T HN 0.320 nan 8.240 nan 0.000 0.479 242 A N 1.352 124.079 122.820 -0.156 0.000 1.930 242 A HA 0.246 4.567 4.320 0.001 0.000 0.217 242 A C 2.420 179.918 177.584 -0.144 0.000 1.175 242 A CA 0.988 52.961 52.037 -0.107 0.000 0.627 242 A CB -0.770 18.201 19.000 -0.049 0.000 0.815 242 A HN 0.528 nan 8.150 nan 0.000 0.443 243 L N -0.869 120.207 121.223 -0.246 0.000 2.056 243 L HA -0.152 4.189 4.340 0.001 0.000 0.207 243 L C 3.100 179.903 176.870 -0.113 0.000 1.078 243 L CA 1.000 55.718 54.840 -0.203 0.000 0.749 243 L CB -0.487 41.331 42.059 -0.401 0.000 0.901 243 L HN 0.434 nan 8.230 nan 0.000 0.433 244 A N -0.034 122.582 122.820 -0.340 0.000 1.978 244 A HA -0.197 4.124 4.320 0.001 0.000 0.220 244 A C 2.477 179.782 177.584 -0.465 0.000 1.170 244 A CA 1.693 53.416 52.037 -0.523 0.000 0.636 244 A CB -0.632 17.737 19.000 -1.051 0.000 0.810 244 A HN 0.430 nan 8.150 nan 0.000 0.448 245 A N -0.010 122.580 122.820 -0.384 0.000 1.972 245 A HA -0.143 4.177 4.320 0.001 0.000 0.219 245 A C 2.121 179.713 177.584 0.014 0.000 1.169 245 A CA 1.420 53.425 52.037 -0.053 0.000 0.635 245 A CB -0.379 18.627 19.000 0.011 0.000 0.810 245 A HN 0.571 nan 8.150 nan 0.000 0.446 246 R N -1.403 119.109 120.500 0.020 0.000 2.313 246 R HA 0.230 4.570 4.340 0.001 0.000 0.199 246 R C 1.218 177.486 176.300 -0.053 0.000 0.958 246 R CA 0.542 56.678 56.100 0.060 0.000 1.047 246 R CB -0.056 30.363 30.300 0.199 0.000 0.955 246 R HN 0.677 nan 8.270 nan 0.000 0.481 247 G N -0.379 108.375 108.800 -0.076 0.000 2.176 247 G HA2 -0.282 3.679 3.960 0.001 0.000 0.232 247 G HA3 -0.282 3.679 3.960 0.001 0.000 0.232 247 G C -0.200 174.548 174.900 -0.253 0.000 0.986 247 G CA -0.528 44.477 45.100 -0.159 0.000 0.643 247 G HN 0.241 nan 8.290 nan 0.000 0.522 248 Y N -0.330 119.916 120.300 -0.090 0.000 2.314 248 Y HA 0.591 5.142 4.550 0.001 0.000 0.334 248 Y C 1.192 177.010 175.900 -0.137 0.000 1.266 248 Y CA -0.458 57.587 58.100 -0.092 0.000 1.391 248 Y CB 0.598 39.000 38.460 -0.097 0.000 1.306 248 Y HN 0.137 nan 8.280 nan 0.000 0.558 249 L N 3.423 124.652 121.223 0.011 0.000 2.350 249 L HA 0.270 4.610 4.340 0.001 0.000 0.275 249 L C -0.688 176.108 176.870 -0.124 0.000 1.099 249 L CA -0.124 54.634 54.840 -0.137 0.000 0.808 249 L CB 0.550 42.395 42.059 -0.358 0.000 1.149 249 L HN 0.377 nan 8.230 nan 0.000 0.442 250 I N 2.395 122.877 120.570 -0.147 0.000 2.330 250 I HA 0.332 4.503 4.170 0.001 0.000 0.289 250 I C 0.613 176.649 176.117 -0.136 0.000 1.001 250 I CA -0.346 60.873 61.300 -0.134 0.000 1.193 250 I CB 1.061 38.986 38.000 -0.126 0.000 1.345 250 I HN 0.597 nan 8.210 nan 0.000 0.461 251 G N 7.281 116.001 108.800 -0.134 0.000 2.356 251 G HA2 0.534 4.494 3.960 0.001 0.000 0.312 251 G HA3 0.534 4.494 3.960 0.001 0.000 0.312 251 G C -0.196 174.645 174.900 -0.098 0.000 1.096 251 G CA -0.424 44.600 45.100 -0.127 0.000 0.950 251 G HN 0.550 nan 8.290 nan 0.000 0.428 252 L N 3.422 124.611 121.223 -0.057 0.000 2.449 252 L HA 0.239 4.580 4.340 0.001 0.000 0.255 252 L C 0.156 177.027 176.870 0.001 0.000 1.167 252 L CA -0.538 54.293 54.840 -0.016 0.000 1.090 252 L CB 0.669 42.739 42.059 0.020 0.000 1.385 252 L HN 0.707 nan 8.230 nan 0.000 0.411 253 D N -2.536 117.831 120.400 -0.056 0.000 2.431 253 D HA -0.026 4.614 4.640 0.001 0.000 0.213 253 D C 0.954 177.255 176.300 0.001 0.000 1.130 253 D CA 0.054 54.034 54.000 -0.034 0.000 0.834 253 D CB 0.081 40.802 40.800 -0.131 0.000 0.985 253 D HN 0.410 nan 8.370 nan 0.000 0.504 254 H N 0.380 119.380 119.070 -0.116 0.000 2.486 254 H HA 0.213 4.770 4.556 0.001 0.000 0.284 254 H C 1.198 176.508 175.328 -0.029 0.000 1.103 254 H CA -0.526 55.317 56.048 -0.342 0.000 1.089 254 H CB 0.688 30.174 29.762 -0.461 0.000 1.603 254 H HN -0.023 nan 8.280 nan 0.000 0.557 255 I N 1.801 122.506 120.570 0.225 0.000 2.113 255 I HA -0.218 3.953 4.170 0.001 0.000 0.242 255 I C -0.674 175.622 176.117 0.298 0.000 1.057 255 I CA 1.398 62.875 61.300 0.296 0.000 1.314 255 I CB -2.212 35.999 38.000 0.351 0.000 1.022 255 I HN 0.301 nan 8.210 nan 0.000 0.408 256 P HA -0.059 nan 4.420 nan 0.000 0.249 256 P C 0.233 177.504 177.300 -0.048 0.000 1.229 256 P CA 0.614 63.501 63.100 -0.354 0.000 0.788 256 P CB -0.483 30.630 31.700 -0.978 0.000 1.072 257 H N 0.527 119.590 119.070 -0.011 0.000 2.944 257 H HA 0.350 4.907 4.556 0.001 0.000 0.278 257 H C 0.091 175.419 175.328 0.001 0.000 1.083 257 H CA 0.149 56.191 56.048 -0.010 0.000 1.479 257 H CB 0.448 30.126 29.762 -0.140 0.000 1.486 257 H HN 0.031 nan 8.280 nan 0.000 0.493 258 S N 2.061 117.805 115.700 0.074 0.000 2.563 258 S HA 0.388 4.859 4.470 0.001 0.000 0.279 258 S C -0.049 174.573 174.600 0.037 0.000 1.155 258 S CA -0.303 57.937 58.200 0.066 0.000 0.928 258 S CB 1.100 64.354 63.200 0.090 0.000 1.107 258 S HN 0.696 nan 8.310 nan 0.000 0.462 259 A N 4.652 127.493 122.820 0.034 0.000 2.379 259 A HA 0.440 4.761 4.320 0.001 0.000 0.236 259 A C 0.519 178.120 177.584 0.029 0.000 1.272 259 A CA -0.251 51.803 52.037 0.028 0.000 0.886 259 A CB -0.512 18.504 19.000 0.028 0.000 0.962 259 A HN 0.808 nan 8.150 nan 0.000 0.504 260 I N 0.693 121.283 120.570 0.034 0.000 2.742 260 I HA 0.150 4.321 4.170 0.001 0.000 0.287 260 I C 1.484 177.620 176.117 0.030 0.000 1.186 260 I CA 1.669 62.987 61.300 0.030 0.000 1.417 260 I CB 0.208 38.228 38.000 0.033 0.000 1.377 260 I HN 0.484 nan 8.210 nan 0.000 0.556 261 G N 5.550 114.365 108.800 0.025 0.000 2.159 261 G HA2 -0.208 3.753 3.960 0.001 0.000 0.227 261 G HA3 -0.208 3.753 3.960 0.001 0.000 0.227 261 G C 0.226 175.138 174.900 0.020 0.000 0.986 261 G CA -0.303 44.810 45.100 0.023 0.000 0.651 261 G HN 0.557 nan 8.290 nan 0.000 0.523 262 L N -0.295 120.940 121.223 0.020 0.000 3.425 262 L HA 0.289 4.630 4.340 0.001 0.000 0.330 262 L C 1.447 178.328 176.870 0.018 0.000 1.317 262 L CA -0.260 54.591 54.840 0.019 0.000 0.940 262 L CB 0.541 42.613 42.059 0.021 0.000 1.378 262 L HN 0.048 nan 8.230 nan 0.000 0.611 263 E N 0.920 121.130 120.200 0.017 0.000 2.160 263 E HA -0.239 4.112 4.350 0.001 0.000 0.195 263 E C 1.418 178.026 176.600 0.013 0.000 0.991 263 E CA 1.932 58.342 56.400 0.016 0.000 0.810 263 E CB -0.110 29.598 29.700 0.014 0.000 0.742 263 E HN 0.661 nan 8.360 nan 0.000 0.466 264 D N 0.013 120.420 120.400 0.011 0.000 2.218 264 D HA -0.167 4.473 4.640 0.001 0.000 0.204 264 D C 0.631 176.935 176.300 0.007 0.000 0.976 264 D CA 0.696 54.700 54.000 0.007 0.000 0.853 264 D CB -0.238 40.566 40.800 0.006 0.000 0.939 264 D HN -0.039 nan 8.370 nan 0.000 0.481 265 N N 0.238 118.945 118.700 0.011 0.000 2.602 265 N HA 0.272 5.012 4.740 0.001 0.000 0.238 265 N C 0.851 176.373 175.510 0.020 0.000 1.084 265 N CA 0.060 53.117 53.050 0.012 0.000 0.952 265 N CB 0.872 39.368 38.487 0.015 0.000 1.244 265 N HN 0.149 nan 8.380 nan 0.000 0.512 266 A N 2.962 125.790 122.820 0.013 0.000 1.859 266 A HA -0.247 4.074 4.320 0.001 0.000 0.217 266 A C 2.218 179.829 177.584 0.045 0.000 1.198 266 A CA 2.507 54.556 52.037 0.020 0.000 0.629 266 A CB -1.053 17.950 19.000 0.006 0.000 0.830 266 A HN 0.748 nan 8.150 nan 0.000 0.446 267 S N 0.071 115.794 115.700 0.039 0.000 2.382 267 S HA 0.019 4.490 4.470 0.001 0.000 0.228 267 S C 2.095 176.832 174.600 0.228 0.000 1.027 267 S CA 1.543 59.804 58.200 0.102 0.000 0.991 267 S CB -0.769 62.391 63.200 -0.066 0.000 0.823 267 S HN 1.029 nan 8.310 nan 0.000 0.469 268 A N 1.653 124.556 122.820 0.138 0.000 1.930 268 A HA 0.045 4.366 4.320 0.001 0.000 0.217 268 A C 2.461 180.091 177.584 0.076 0.000 1.175 268 A CA 1.715 53.819 52.037 0.112 0.000 0.627 268 A CB -1.177 17.859 19.000 0.060 0.000 0.815 268 A HN 0.551 nan 8.150 nan 0.000 0.443 269 S N -0.063 115.676 115.700 0.065 0.000 2.368 269 S HA -0.058 4.413 4.470 0.001 0.000 0.225 269 S C 2.290 176.923 174.600 0.055 0.000 1.030 269 S CA 1.205 59.434 58.200 0.049 0.000 0.999 269 S CB -0.438 62.786 63.200 0.039 0.000 0.844 269 S HN 0.792 nan 8.310 nan 0.000 0.459 270 A N 0.846 123.715 122.820 0.082 0.000 1.969 270 A HA 0.003 4.323 4.320 0.001 0.000 0.218 270 A C 2.103 179.733 177.584 0.076 0.000 1.169 270 A CA 1.174 53.266 52.037 0.091 0.000 0.635 270 A CB -0.500 18.582 19.000 0.136 0.000 0.810 270 A HN 0.418 nan 8.150 nan 0.000 0.445 271 L N -0.632 120.629 121.223 0.063 0.000 2.049 271 L HA 0.081 4.422 4.340 0.001 0.000 0.203 271 L C 2.094 178.943 176.870 -0.035 0.000 1.074 271 L CA 1.646 56.452 54.840 -0.056 0.000 0.749 271 L CB -0.284 41.651 42.059 -0.207 0.000 0.907 271 L HN 0.359 nan 8.230 nan 0.000 0.439 272 L N -0.741 120.476 121.223 -0.009 0.000 2.375 272 L HA 0.384 4.725 4.340 0.001 0.000 0.215 272 L C 1.176 178.066 176.870 0.034 0.000 1.108 272 L CA 0.214 55.061 54.840 0.012 0.000 0.830 272 L CB -1.006 41.052 42.059 -0.002 0.000 0.959 272 L HN 0.449 nan 8.230 nan 0.000 0.457 273 G N 1.613 110.431 108.800 0.031 0.000 2.796 273 G HA2 -0.270 3.691 3.960 0.001 0.000 0.571 273 G HA3 -0.270 3.691 3.960 0.001 0.000 0.571 273 G C 0.029 174.950 174.900 0.035 0.000 1.370 273 G CA -0.072 45.049 45.100 0.034 0.000 0.856 273 G HN 0.382 nan 8.290 nan 0.000 0.538 274 I N -2.724 117.865 120.570 0.031 0.000 3.936 274 I HA 0.540 4.711 4.170 0.001 0.000 0.330 274 I C 0.781 176.913 176.117 0.025 0.000 1.509 274 I CA -0.619 60.697 61.300 0.027 0.000 1.126 274 I CB 0.224 38.236 38.000 0.020 0.000 1.115 274 I HN 0.355 nan 8.210 nan 0.000 0.424 275 R N 1.810 122.329 120.500 0.032 0.000 2.457 275 R HA 0.473 4.813 4.340 0.001 0.000 0.284 275 R C 0.551 176.869 176.300 0.029 0.000 1.024 275 R CA -0.202 55.913 56.100 0.025 0.000 1.025 275 R CB 1.411 31.731 30.300 0.033 0.000 1.063 275 R HN 0.501 nan 8.270 nan 0.000 0.493 276 S N 2.392 118.088 115.700 -0.007 0.000 2.614 276 S HA 0.041 4.512 4.470 0.001 0.000 0.265 276 S C 1.355 175.953 174.600 -0.003 0.000 1.303 276 S CA -0.853 57.326 58.200 -0.034 0.000 1.000 276 S CB 0.491 63.598 63.200 -0.155 0.000 0.935 276 S HN 0.907 nan 8.310 nan 0.000 0.551 277 W N 1.102 122.391 121.300 -0.018 0.000 2.402 277 W HA -0.122 4.539 4.660 0.002 0.000 0.286 277 W C 1.128 177.597 176.519 -0.083 0.000 1.221 277 W CA 1.038 58.385 57.345 0.003 0.000 1.257 277 W CB -1.143 28.368 29.460 0.085 0.000 1.120 277 W HN 0.662 nan 8.180 nan 0.000 0.551 278 Q N 1.224 120.452 119.800 -0.954 0.000 2.084 278 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 278 Q C 2.373 178.160 176.000 -0.355 0.000 0.978 278 Q CA 3.244 58.403 55.803 -1.074 0.000 0.844 278 Q CB -0.894 27.205 28.738 -1.066 0.000 0.898 278 Q HN 0.140 nan 8.270 nan 0.000 0.426 279 T N 0.354 114.786 114.554 -0.203 0.000 2.708 279 T HA -0.129 4.221 4.350 0.001 0.000 0.266 279 T C 1.674 176.383 174.700 0.015 0.000 1.037 279 T CA 1.318 63.385 62.100 -0.056 0.000 1.146 279 T CB -0.117 68.729 68.868 -0.036 0.000 0.865 279 T HN 0.232 nan 8.240 nan 0.000 0.435 280 R N 0.974 121.500 120.500 0.043 0.000 2.073 280 R HA 0.053 4.394 4.340 0.001 0.000 0.234 280 R C 2.842 179.220 176.300 0.130 0.000 1.134 280 R CA 1.269 57.430 56.100 0.102 0.000 0.952 280 R CB -0.520 29.871 30.300 0.151 0.000 0.850 280 R HN 0.341 nan 8.270 nan 0.000 0.433 281 A N 1.303 124.214 122.820 0.153 0.000 1.978 281 A HA -0.138 4.183 4.320 0.001 0.000 0.220 281 A C 2.133 179.866 177.584 0.248 0.000 1.170 281 A CA 1.208 53.379 52.037 0.223 0.000 0.636 281 A CB -0.561 18.586 19.000 0.245 0.000 0.810 281 A HN 0.205 nan 8.150 nan 0.000 0.448 282 L N -0.637 120.716 121.223 0.216 0.000 2.353 282 L HA -0.139 4.202 4.340 0.001 0.000 0.220 282 L C 2.216 179.163 176.870 0.128 0.000 1.133 282 L CA 0.524 55.484 54.840 0.201 0.000 0.798 282 L CB -0.388 41.771 42.059 0.167 0.000 0.922 282 L HN 0.396 nan 8.230 nan 0.000 0.445 283 L N -0.716 120.574 121.223 0.111 0.000 2.201 283 L HA -0.182 4.159 4.340 0.001 0.000 0.212 283 L C 2.340 179.260 176.870 0.083 0.000 1.105 283 L CA 0.999 55.891 54.840 0.085 0.000 0.775 283 L CB -0.312 41.792 42.059 0.075 0.000 0.913 283 L HN 0.243 nan 8.230 nan 0.000 0.440 284 I N -0.058 120.573 120.570 0.101 0.000 2.202 284 I HA -0.304 3.867 4.170 0.001 0.000 0.242 284 I C 2.682 178.844 176.117 0.075 0.000 1.091 284 I CA 1.353 62.705 61.300 0.086 0.000 1.368 284 I CB -0.313 37.750 38.000 0.105 0.000 1.058 284 I HN 0.215 nan 8.210 nan 0.000 0.410 285 K N 1.426 121.877 120.400 0.085 0.000 2.057 285 K HA -0.186 4.135 4.320 0.001 0.000 0.207 285 K C 2.257 178.885 176.600 0.046 0.000 1.049 285 K CA 1.473 57.792 56.287 0.053 0.000 0.931 285 K CB -0.143 32.382 32.500 0.042 0.000 0.714 285 K HN 0.279 nan 8.250 nan 0.000 0.440 286 A N 1.397 124.252 122.820 0.059 0.000 1.892 286 A HA -0.181 4.140 4.320 0.001 0.000 0.218 286 A C 2.125 179.752 177.584 0.070 0.000 1.188 286 A CA 1.630 53.701 52.037 0.057 0.000 0.631 286 A CB -0.745 18.292 19.000 0.061 0.000 0.822 286 A HN 0.345 nan 8.150 nan 0.000 0.447 287 L N -0.804 120.470 121.223 0.085 0.000 2.093 287 L HA -0.143 4.198 4.340 0.001 0.000 0.208 287 L C 2.470 179.408 176.870 0.114 0.000 1.085 287 L CA 0.980 55.900 54.840 0.134 0.000 0.755 287 L CB -0.483 41.645 42.059 0.115 0.000 0.904 287 L HN 0.385 nan 8.230 nan 0.000 0.435 288 I N -0.044 120.562 120.570 0.060 0.000 2.179 288 I HA -0.294 3.877 4.170 0.001 0.000 0.242 288 I C 1.975 178.086 176.117 -0.010 0.000 1.088 288 I CA 1.275 62.588 61.300 0.022 0.000 1.357 288 I CB -0.362 37.647 38.000 0.013 0.000 1.051 288 I HN 0.239 nan 8.210 nan 0.000 0.409 289 D N 0.367 120.767 120.400 -0.000 0.000 2.263 289 D HA -0.157 4.484 4.640 0.001 0.000 0.208 289 D C 2.015 178.291 176.300 -0.040 0.000 0.971 289 D CA 0.902 54.892 54.000 -0.018 0.000 0.867 289 D CB -0.184 40.615 40.800 -0.003 0.000 0.929 289 D HN 0.361 nan 8.370 nan 0.000 0.492 290 Q N -0.691 119.092 119.800 -0.028 0.000 2.403 290 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 290 Q C 1.184 176.969 176.000 -0.359 0.000 0.932 290 Q CA 0.596 56.354 55.803 -0.075 0.000 0.945 290 Q CB 0.894 29.699 28.738 0.111 0.000 1.045 290 Q HN 0.339 nan 8.270 nan 0.000 0.511 291 G N 0.650 109.255 108.800 -0.324 0.000 2.141 291 G HA2 -0.270 3.691 3.960 0.001 0.000 0.231 291 G HA3 -0.270 3.691 3.960 0.001 0.000 0.231 291 G C 0.003 174.596 174.900 -0.512 0.000 0.984 291 G CA -0.091 44.752 45.100 -0.430 0.000 0.660 291 G HN 0.357 nan 8.290 nan 0.000 0.525 292 Y N 0.562 120.852 120.300 -0.018 0.000 2.708 292 Y HA 0.356 4.907 4.550 0.001 0.000 0.287 292 Y C 2.478 178.361 175.900 -0.029 0.000 1.145 292 Y CA 0.209 58.295 58.100 -0.024 0.000 1.249 292 Y CB -0.460 37.985 38.460 -0.025 0.000 1.152 292 Y HN 0.497 nan 8.280 nan 0.000 0.532 293 M N -0.979 118.654 119.600 0.056 0.000 2.195 293 M HA -0.238 4.243 4.480 0.001 0.000 0.260 293 M C 1.115 177.429 176.300 0.024 0.000 1.066 293 M CA 1.958 57.276 55.300 0.030 0.000 1.089 293 M CB -0.385 32.214 32.600 -0.002 0.000 1.377 293 M HN 0.073 nan 8.290 nan 0.000 0.411 294 K N 0.459 120.878 120.400 0.033 0.000 2.525 294 K HA 0.009 4.329 4.320 0.001 0.000 0.192 294 K C 0.926 177.531 176.600 0.009 0.000 1.029 294 K CA 0.605 56.901 56.287 0.015 0.000 1.029 294 K CB 0.055 32.564 32.500 0.014 0.000 0.814 294 K HN 0.633 nan 8.250 nan 0.000 0.503 295 Q N 0.286 120.103 119.800 0.029 0.000 2.155 295 Q HA 0.256 4.597 4.340 0.001 0.000 0.220 295 Q C -0.455 175.505 176.000 -0.066 0.000 0.819 295 Q CA -0.159 55.632 55.803 -0.020 0.000 1.032 295 Q CB 0.783 29.520 28.738 -0.002 0.000 1.151 295 Q HN 0.193 nan 8.270 nan 0.000 0.487 296 I N 1.356 121.895 120.570 -0.052 0.000 2.392 296 I HA 0.329 4.500 4.170 0.001 0.000 0.295 296 I C -0.581 175.471 176.117 -0.108 0.000 0.985 296 I CA -0.630 60.629 61.300 -0.068 0.000 1.221 296 I CB 1.270 39.257 38.000 -0.023 0.000 1.366 296 I HN -0.044 nan 8.210 nan 0.000 0.467 297 L N 6.658 127.803 121.223 -0.130 0.000 2.381 297 L HA 0.617 4.958 4.340 0.001 0.000 0.274 297 L C -0.848 175.978 176.870 -0.073 0.000 0.988 297 L CA -0.823 53.935 54.840 -0.136 0.000 0.824 297 L CB 2.138 44.063 42.059 -0.223 0.000 1.263 297 L HN 0.268 nan 8.230 nan 0.000 0.410 298 V N 1.767 121.656 119.914 -0.042 0.000 2.628 298 V HA 0.748 4.869 4.120 0.001 0.000 0.306 298 V C -0.159 175.965 176.094 0.050 0.000 1.045 298 V CA -0.244 62.062 62.300 0.011 0.000 0.905 298 V CB 2.003 33.838 31.823 0.020 0.000 0.997 298 V HN 0.863 nan 8.190 nan 0.000 0.436 299 S N 1.453 117.210 115.700 0.094 0.000 2.724 299 S HA 0.452 4.923 4.470 0.001 0.000 0.278 299 S C -0.079 174.634 174.600 0.189 0.000 1.190 299 S CA -0.552 57.737 58.200 0.147 0.000 0.860 299 S CB 1.805 65.104 63.200 0.164 0.000 1.206 299 S HN 0.786 nan 8.310 nan 0.000 0.507 300 N N 0.791 119.637 118.700 0.244 0.000 2.210 300 N HA 0.108 4.849 4.740 0.001 0.000 0.203 300 N C -0.818 174.988 175.510 0.492 0.000 1.175 300 N CA 0.279 53.523 53.050 0.324 0.000 0.894 300 N CB 0.259 38.905 38.487 0.265 0.000 1.041 300 N HN 0.736 nan 8.380 nan 0.000 0.506 301 D N 0.368 121.025 120.400 0.428 0.000 2.689 301 D HA -0.192 4.449 4.640 0.001 0.000 0.237 301 D C -0.554 176.060 176.300 0.523 0.000 1.148 301 D CA 0.426 54.730 54.000 0.507 0.000 0.656 301 D CB -1.142 39.880 40.800 0.369 0.000 1.050 301 D HN 0.368 nan 8.370 nan 0.000 0.426 302 W N -0.410 120.968 121.300 0.131 0.000 2.298 302 W HA 0.529 5.189 4.660 0.001 0.000 0.358 302 W C -0.027 176.370 176.519 -0.204 0.000 1.241 302 W CA -0.665 56.634 57.345 -0.077 0.000 1.385 302 W CB 0.739 30.107 29.460 -0.153 0.000 1.225 302 W HN 0.078 nan 8.180 nan 0.000 0.654 303 L N -0.304 120.479 121.223 -0.734 0.000 2.671 303 L HA 0.414 4.754 4.340 0.001 0.000 0.259 303 L C -0.655 175.705 176.870 -0.850 0.000 1.021 303 L CA -0.839 53.594 54.840 -0.679 0.000 0.871 303 L CB 0.388 42.138 42.059 -0.516 0.000 1.472 303 L HN 0.322 nan 8.230 nan 0.000 0.410 304 F N -0.422 119.507 119.950 -0.035 0.000 2.694 304 F HA 0.702 5.230 4.527 0.002 0.000 0.292 304 F C 1.211 177.041 175.800 0.050 0.000 1.121 304 F CA 0.079 58.094 58.000 0.025 0.000 1.352 304 F CB 0.811 39.835 39.000 0.041 0.000 1.107 304 F HN 0.696 nan 8.300 nan 0.000 0.597 305 G N -0.454 108.445 108.800 0.165 0.000 2.667 305 G HA2 0.506 4.467 3.960 0.001 0.000 0.298 305 G HA3 0.506 4.467 3.960 0.001 0.000 0.298 305 G C -2.142 172.975 174.900 0.362 0.000 1.377 305 G CA -0.380 44.919 45.100 0.330 0.000 0.964 305 G HN -0.154 nan 8.290 nan 0.000 0.493 306 F N 2.544 122.668 119.950 0.290 0.000 3.034 306 F HA 0.406 4.934 4.527 0.001 0.000 0.371 306 F C 0.832 176.703 175.800 0.119 0.000 1.233 306 F CA -1.644 56.413 58.000 0.094 0.000 1.134 306 F CB 1.580 40.544 39.000 -0.060 0.000 1.495 306 F HN 0.474 nan 8.300 nan 0.000 0.563 307 S N 0.954 116.764 115.700 0.183 0.000 2.492 307 S HA -0.021 4.450 4.470 0.001 0.000 0.218 307 S C 1.400 175.713 174.600 -0.478 0.000 1.016 307 S CA 0.679 58.607 58.200 -0.454 0.000 0.916 307 S CB -0.321 62.138 63.200 -1.235 0.000 0.791 307 S HN 0.522 nan 8.310 nan 0.000 0.513 308 S N 0.179 115.776 115.700 -0.171 0.000 2.881 308 S HA 0.276 4.747 4.470 0.001 0.000 0.228 308 S C -0.205 174.395 174.600 0.000 0.000 0.965 308 S CA -0.432 57.737 58.200 -0.051 0.000 0.998 308 S CB -0.880 62.393 63.200 0.122 0.000 0.795 308 S HN 0.632 nan 8.310 nan 0.000 0.518 309 Y N 0.006 120.025 120.300 -0.469 0.000 2.900 309 Y HA 0.471 5.022 4.550 0.001 0.000 0.318 309 Y C -0.467 175.220 175.900 -0.354 0.000 1.457 309 Y CA -1.591 56.235 58.100 -0.457 0.000 1.082 309 Y CB 0.869 38.823 38.460 -0.843 0.000 1.419 309 Y HN 0.138 nan 8.280 nan 0.000 0.459 310 V N 0.890 120.375 119.914 -0.715 0.000 2.901 310 V HA 0.232 4.353 4.120 0.001 0.000 0.307 310 V C 0.103 176.063 176.094 -0.224 0.000 1.084 310 V CA -0.226 61.812 62.300 -0.437 0.000 1.184 310 V CB -0.176 31.367 31.823 -0.466 0.000 0.941 310 V HN 0.739 nan 8.190 nan 0.000 0.493 311 T N 5.050 119.525 114.554 -0.133 0.000 2.940 311 T HA 0.194 4.545 4.350 0.001 0.000 0.309 311 T C 0.929 175.559 174.700 -0.117 0.000 1.056 311 T CA 1.201 63.250 62.100 -0.085 0.000 1.137 311 T CB -0.392 68.429 68.868 -0.079 0.000 0.976 311 T HN 1.154 nan 8.240 nan 0.000 0.547 312 N N -0.349 118.275 118.700 -0.127 0.000 2.984 312 N HA -0.175 4.565 4.740 0.001 0.000 0.227 312 N C 0.736 176.213 175.510 -0.055 0.000 0.903 312 N CA 0.534 53.527 53.050 -0.095 0.000 0.995 312 N CB -1.320 37.117 38.487 -0.082 0.000 1.065 312 N HN 0.541 nan 8.380 nan 0.000 0.585 313 I N 0.517 121.051 120.570 -0.060 0.000 2.614 313 I HA -0.024 4.147 4.170 0.001 0.000 0.258 313 I C 2.086 178.212 176.117 0.015 0.000 1.189 313 I CA 1.193 62.484 61.300 -0.015 0.000 1.462 313 I CB -0.022 37.973 38.000 -0.009 0.000 1.092 313 I HN 0.341 nan 8.210 nan 0.000 0.442 314 M N 0.320 119.936 119.600 0.026 0.000 2.099 314 M HA -0.195 4.286 4.480 0.001 0.000 0.262 314 M C 1.702 178.017 176.300 0.025 0.000 1.067 314 M CA 1.882 57.207 55.300 0.042 0.000 1.124 314 M CB -0.531 32.122 32.600 0.089 0.000 1.353 314 M HN 0.164 nan 8.290 nan 0.000 0.410 315 D N -0.532 119.879 120.400 0.018 0.000 2.123 315 D HA -0.154 4.487 4.640 0.001 0.000 0.196 315 D C 2.120 178.439 176.300 0.031 0.000 0.992 315 D CA 1.657 55.672 54.000 0.025 0.000 0.833 315 D CB -0.547 40.254 40.800 0.002 0.000 0.954 315 D HN 0.287 nan 8.370 nan 0.000 0.455 316 V N 0.930 120.854 119.914 0.018 0.000 2.295 316 V HA -0.262 3.859 4.120 0.001 0.000 0.246 316 V C 2.522 178.639 176.094 0.038 0.000 1.049 316 V CA 1.447 63.761 62.300 0.022 0.000 1.024 316 V CB -0.441 31.391 31.823 0.015 0.000 0.648 316 V HN 0.212 nan 8.190 nan 0.000 0.447 317 M N -0.331 119.281 119.600 0.019 0.000 2.086 317 M HA -0.191 4.290 4.480 0.001 0.000 0.261 317 M C 2.023 178.478 176.300 0.258 0.000 1.067 317 M CA 1.881 57.206 55.300 0.042 0.000 1.116 317 M CB -0.729 31.692 32.600 -0.298 0.000 1.348 317 M HN 0.291 nan 8.290 nan 0.000 0.407 318 D N 0.108 120.631 120.400 0.205 0.000 2.182 318 D HA -0.124 4.517 4.640 0.001 0.000 0.201 318 D C 2.069 178.453 176.300 0.141 0.000 0.986 318 D CA 1.162 55.310 54.000 0.247 0.000 0.847 318 D CB -0.227 40.686 40.800 0.189 0.000 0.942 318 D HN 0.360 nan 8.370 nan 0.000 0.467 319 R N 0.060 120.616 120.500 0.093 0.000 2.073 319 R HA -0.018 4.323 4.340 0.001 0.000 0.229 319 R C 2.418 178.738 176.300 0.034 0.000 1.120 319 R CA 0.475 56.606 56.100 0.052 0.000 0.967 319 R CB -0.242 30.081 30.300 0.037 0.000 0.862 319 R HN 0.044 nan 8.270 nan 0.000 0.436 320 V N 1.238 121.179 119.914 0.045 0.000 2.343 320 V HA -0.177 3.944 4.120 0.001 0.000 0.247 320 V C 0.644 176.690 176.094 -0.080 0.000 1.051 320 V CA 1.370 63.673 62.300 0.006 0.000 1.036 320 V CB -0.441 31.398 31.823 0.026 0.000 0.654 320 V HN 0.335 nan 8.190 nan 0.000 0.451 321 N N -0.477 118.172 118.700 -0.085 0.000 2.750 321 N HA 0.259 5.000 4.740 0.001 0.000 0.253 321 N C -2.058 173.299 175.510 -0.254 0.000 1.408 321 N CA -1.758 51.079 53.050 -0.354 0.000 0.780 321 N CB 1.533 39.516 38.487 -0.840 0.000 1.191 321 N HN 0.006 nan 8.380 nan 0.000 0.511 322 P HA -0.057 nan 4.420 nan 0.000 0.219 322 P C 0.327 177.579 177.300 -0.080 0.000 1.146 322 P CA 1.052 64.123 63.100 -0.048 0.000 0.808 322 P CB 0.429 32.121 31.700 -0.014 0.000 0.779 323 D N -1.020 119.293 120.400 -0.144 0.000 2.269 323 D HA 0.015 4.655 4.640 0.001 0.000 0.208 323 D C 1.675 177.841 176.300 -0.225 0.000 0.963 323 D CA 1.312 55.242 54.000 -0.116 0.000 0.864 323 D CB -0.523 40.259 40.800 -0.030 0.000 0.936 323 D HN 0.125 nan 8.370 nan 0.000 0.505 324 G N 1.391 109.866 108.800 -0.540 0.000 2.596 324 G HA2 -0.411 3.550 3.960 0.001 0.000 0.295 324 G HA3 -0.411 3.550 3.960 0.001 0.000 0.295 324 G C 1.080 175.601 174.900 -0.631 0.000 1.240 324 G CA 0.574 45.125 45.100 -0.915 0.000 0.985 324 G HN 0.262 nan 8.290 nan 0.000 0.555 325 M N 1.054 120.520 119.600 -0.222 0.000 2.446 325 M HA 0.079 4.560 4.480 0.001 0.000 0.263 325 M C 2.696 178.995 176.300 -0.002 0.000 1.066 325 M CA 1.699 56.988 55.300 -0.019 0.000 1.087 325 M CB -0.215 32.468 32.600 0.138 0.000 1.406 325 M HN 0.716 nan 8.290 nan 0.000 0.459 326 A N -0.607 122.191 122.820 -0.037 0.000 2.238 326 A HA -0.041 4.280 4.320 0.001 0.000 0.208 326 A C 1.742 179.284 177.584 -0.070 0.000 1.177 326 A CA 0.201 52.207 52.037 -0.051 0.000 0.804 326 A CB -0.853 18.111 19.000 -0.060 0.000 0.823 326 A HN 0.480 nan 8.150 nan 0.000 0.482 327 F N 0.758 120.567 119.950 -0.235 0.000 2.126 327 F HA -0.210 4.317 4.527 0.001 0.000 0.299 327 F C 1.859 177.543 175.800 -0.192 0.000 1.096 327 F CA 1.406 59.234 58.000 -0.286 0.000 1.255 327 F CB -0.010 38.747 39.000 -0.405 0.000 0.997 327 F HN 0.197 nan 8.300 nan 0.000 0.479 328 I N 1.596 122.131 120.570 -0.059 0.000 2.099 328 I HA -0.201 3.970 4.170 0.001 0.000 0.239 328 I C -0.309 175.771 176.117 -0.062 0.000 1.066 328 I CA 1.687 62.963 61.300 -0.039 0.000 1.324 328 I CB -2.896 35.196 38.000 0.154 0.000 1.037 328 I HN 0.098 nan 8.210 nan 0.000 0.401 329 P HA -0.073 nan 4.420 nan 0.000 0.220 329 P C 2.210 179.426 177.300 -0.140 0.000 1.152 329 P CA 1.314 64.373 63.100 -0.069 0.000 0.812 329 P CB 0.039 31.564 31.700 -0.292 0.000 0.792 330 L N -1.456 119.641 121.223 -0.209 0.000 2.209 330 L HA 0.032 4.373 4.340 0.001 0.000 0.207 330 L C 2.632 179.332 176.870 -0.284 0.000 1.094 330 L CA 1.035 55.747 54.840 -0.213 0.000 0.790 330 L CB -0.285 41.658 42.059 -0.194 0.000 0.932 330 L HN -0.110 nan 8.230 nan 0.000 0.447 331 R N -1.338 118.843 120.500 -0.533 0.000 2.243 331 R HA 0.154 4.495 4.340 0.001 0.000 0.193 331 R C 2.073 178.111 176.300 -0.438 0.000 0.933 331 R CA 0.527 56.241 56.100 -0.643 0.000 1.105 331 R CB -0.374 29.073 30.300 -1.422 0.000 1.169 331 R HN 0.064 nan 8.270 nan 0.000 0.599 332 V N 2.473 122.079 119.914 -0.513 0.000 2.307 332 V HA -0.162 3.959 4.120 0.001 0.000 0.245 332 V C 2.452 178.630 176.094 0.139 0.000 1.045 332 V CA 1.382 63.650 62.300 -0.053 0.000 1.024 332 V CB -0.401 31.398 31.823 -0.039 0.000 0.651 332 V HN 0.077 nan 8.190 nan 0.000 0.449 333 I N 0.316 120.921 120.570 0.059 0.000 2.163 333 I HA -0.134 4.037 4.170 0.001 0.000 0.243 333 I C 0.130 176.303 176.117 0.093 0.000 1.085 333 I CA 1.932 63.290 61.300 0.097 0.000 1.347 333 I CB -2.719 35.356 38.000 0.125 0.000 1.044 333 I HN 0.340 nan 8.210 nan 0.000 0.408 334 P HA -0.173 nan 4.420 nan 0.000 0.217 334 P C 2.062 179.443 177.300 0.135 0.000 1.151 334 P CA 1.247 64.394 63.100 0.079 0.000 0.828 334 P CB -0.220 31.511 31.700 0.052 0.000 0.788 335 F N 0.294 120.292 119.950 0.080 0.000 2.134 335 F HA -0.164 4.364 4.527 0.001 0.000 0.299 335 F C 1.864 177.713 175.800 0.082 0.000 1.097 335 F CA 1.415 59.494 58.000 0.132 0.000 1.264 335 F CB -0.739 38.445 39.000 0.306 0.000 1.001 335 F HN -0.264 nan 8.300 nan 0.000 0.479 336 L N 0.072 121.344 121.223 0.083 0.000 2.056 336 L HA -0.172 4.169 4.340 0.001 0.000 0.207 336 L C 2.699 179.510 176.870 -0.099 0.000 1.078 336 L CA 1.455 56.264 54.840 -0.052 0.000 0.749 336 L CB -0.763 41.341 42.059 0.076 0.000 0.901 336 L HN 0.082 nan 8.230 nan 0.000 0.433 337 R N 0.502 120.978 120.500 -0.040 0.000 2.096 337 R HA -0.192 4.149 4.340 0.001 0.000 0.235 337 R C 2.101 178.357 176.300 -0.074 0.000 1.127 337 R CA 1.575 57.652 56.100 -0.039 0.000 0.968 337 R CB -0.047 30.248 30.300 -0.007 0.000 0.861 337 R HN 0.425 nan 8.270 nan 0.000 0.440 338 E N -0.177 119.958 120.200 -0.108 0.000 2.150 338 E HA -0.130 4.221 4.350 0.001 0.000 0.193 338 E C 1.321 177.811 176.600 -0.183 0.000 0.985 338 E CA 0.760 57.083 56.400 -0.128 0.000 0.814 338 E CB 0.211 29.845 29.700 -0.111 0.000 0.752 338 E HN 0.063 nan 8.360 nan 0.000 0.466 339 K N -0.497 119.736 120.400 -0.278 0.000 2.505 339 K HA 0.065 4.386 4.320 0.001 0.000 0.192 339 K C 0.970 177.480 176.600 -0.149 0.000 1.025 339 K CA 0.686 56.812 56.287 -0.268 0.000 1.086 339 K CB 0.825 33.081 32.500 -0.407 0.000 0.840 339 K HN 0.299 nan 8.250 nan 0.000 0.514 340 G N 0.297 109.031 108.800 -0.110 0.000 2.195 340 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 340 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 340 G C 0.118 174.986 174.900 -0.053 0.000 0.990 340 G CA 0.008 45.066 45.100 -0.070 0.000 0.639 340 G HN 0.105 nan 8.290 nan 0.000 0.514 341 V N 3.156 123.037 119.914 -0.055 0.000 2.521 341 V HA 0.381 4.501 4.120 0.001 0.000 0.286 341 V C -1.230 174.851 176.094 -0.022 0.000 1.034 341 V CA -1.036 61.245 62.300 -0.032 0.000 1.045 341 V CB 0.933 32.744 31.823 -0.020 0.000 0.974 341 V HN 0.205 nan 8.190 nan 0.000 0.480 342 P HA 0.094 nan 4.420 nan 0.000 0.272 342 P C 0.662 177.959 177.300 -0.004 0.000 1.223 342 P CA -0.136 62.957 63.100 -0.012 0.000 0.784 342 P CB 0.696 32.388 31.700 -0.013 0.000 0.923 343 Q N 1.187 120.987 119.800 0.000 0.000 2.077 343 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 343 Q C 1.498 177.502 176.000 0.008 0.000 0.989 343 Q CA 1.986 57.794 55.803 0.009 0.000 0.853 343 Q CB -0.069 28.676 28.738 0.012 0.000 0.907 343 Q HN 0.490 nan 8.270 nan 0.000 0.418 344 E N -0.945 119.256 120.200 0.001 0.000 2.160 344 E HA -0.150 4.201 4.350 0.001 0.000 0.195 344 E C 1.879 178.475 176.600 -0.007 0.000 0.991 344 E CA 1.685 58.084 56.400 -0.002 0.000 0.810 344 E CB 0.039 29.736 29.700 -0.004 0.000 0.742 344 E HN 0.310 nan 8.360 nan 0.000 0.466 345 T N 0.622 115.170 114.554 -0.009 0.000 2.812 345 T HA -0.032 4.319 4.350 0.001 0.000 0.264 345 T C 1.825 176.516 174.700 -0.016 0.000 1.042 345 T CA 0.604 62.697 62.100 -0.013 0.000 1.140 345 T CB -0.094 68.766 68.868 -0.012 0.000 0.870 345 T HN 0.081 nan 8.240 nan 0.000 0.445 346 L N 0.798 122.017 121.223 -0.007 0.000 2.046 346 L HA -0.076 4.264 4.340 0.001 0.000 0.208 346 L C 3.026 179.878 176.870 -0.030 0.000 1.077 346 L CA 1.223 56.060 54.840 -0.005 0.000 0.747 346 L CB -0.635 41.438 42.059 0.024 0.000 0.896 346 L HN 0.245 nan 8.230 nan 0.000 0.432 347 A N 0.237 123.049 122.820 -0.013 0.000 1.898 347 A HA -0.084 4.237 4.320 0.001 0.000 0.216 347 A C 2.410 179.962 177.584 -0.054 0.000 1.181 347 A CA 1.561 53.585 52.037 -0.022 0.000 0.620 347 A CB -1.205 17.799 19.000 0.007 0.000 0.819 347 A HN 0.425 nan 8.150 nan 0.000 0.442 348 G N 0.058 108.834 108.800 -0.040 0.000 2.440 348 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 348 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 348 G C 1.520 176.380 174.900 -0.066 0.000 1.154 348 G CA 1.175 46.249 45.100 -0.042 0.000 0.767 348 G HN 0.473 nan 8.290 nan 0.000 0.552 349 I N 1.384 121.908 120.570 -0.077 0.000 2.252 349 I HA -0.135 4.036 4.170 0.001 0.000 0.245 349 I C 3.072 179.087 176.117 -0.170 0.000 1.102 349 I CA 1.714 62.956 61.300 -0.097 0.000 1.385 349 I CB -0.234 37.723 38.000 -0.072 0.000 1.064 349 I HN 0.333 nan 8.210 nan 0.000 0.414 350 T N -2.835 111.557 114.554 -0.269 0.000 3.054 350 T HA 0.094 4.445 4.350 0.001 0.000 0.259 350 T C 1.439 175.879 174.700 -0.433 0.000 1.092 350 T CA 0.526 62.301 62.100 -0.542 0.000 1.121 350 T CB 0.074 68.302 68.868 -1.067 0.000 0.912 350 T HN 0.124 nan 8.240 nan 0.000 0.489 351 V N 0.801 120.584 119.914 -0.219 0.000 2.950 351 V HA 0.052 4.172 4.120 0.001 0.000 0.231 351 V C 2.800 178.862 176.094 -0.054 0.000 1.205 351 V CA 1.080 63.318 62.300 -0.103 0.000 1.239 351 V CB -0.470 31.329 31.823 -0.040 0.000 1.050 351 V HN 0.363 nan 8.190 nan 0.000 0.498 352 T N 1.171 115.697 114.554 -0.045 0.000 2.708 352 T HA -0.163 4.188 4.350 0.001 0.000 0.266 352 T C 1.783 176.473 174.700 -0.016 0.000 1.037 352 T CA 1.937 64.022 62.100 -0.024 0.000 1.146 352 T CB -0.350 68.506 68.868 -0.020 0.000 0.865 352 T HN 0.338 nan 8.240 nan 0.000 0.435 353 N N 1.590 120.271 118.700 -0.033 0.000 2.043 353 N HA -0.053 4.687 4.740 0.001 0.000 0.193 353 N C -0.935 174.586 175.510 0.018 0.000 1.037 353 N CA 1.252 54.287 53.050 -0.024 0.000 0.851 353 N CB -1.582 36.868 38.487 -0.062 0.000 1.027 353 N HN 0.322 nan 8.380 nan 0.000 0.422 354 P HA -0.042 nan 4.420 nan 0.000 0.216 354 P C 1.028 178.385 177.300 0.095 0.000 1.150 354 P CA 1.550 64.696 63.100 0.076 0.000 0.837 354 P CB -0.106 31.610 31.700 0.025 0.000 0.786 355 A N -0.037 122.806 122.820 0.039 0.000 1.877 355 A HA -0.217 4.104 4.320 0.001 0.000 0.216 355 A C 2.460 180.060 177.584 0.027 0.000 1.186 355 A CA 1.631 53.680 52.037 0.021 0.000 0.620 355 A CB -1.223 17.780 19.000 0.005 0.000 0.822 355 A HN 0.014 nan 8.150 nan 0.000 0.443 356 R N -1.988 118.539 120.500 0.044 0.000 2.081 356 R HA -0.134 4.207 4.340 0.001 0.000 0.235 356 R C 1.981 178.331 176.300 0.083 0.000 1.131 356 R CA 1.695 57.822 56.100 0.045 0.000 0.960 356 R CB -0.403 29.924 30.300 0.045 0.000 0.856 356 R HN 0.514 nan 8.270 nan 0.000 0.436 357 F N 1.219 121.137 119.950 -0.053 0.000 2.102 357 F HA -0.131 4.397 4.527 0.001 0.000 0.298 357 F C 1.794 177.556 175.800 -0.063 0.000 1.105 357 F CA 1.435 59.399 58.000 -0.059 0.000 1.239 357 F CB -0.313 38.654 39.000 -0.054 0.000 0.991 357 F HN -0.035 nan 8.300 nan 0.000 0.474 358 L N -0.784 120.387 121.223 -0.088 0.000 2.156 358 L HA -0.078 4.263 4.340 0.001 0.000 0.208 358 L C 1.397 178.168 176.870 -0.165 0.000 1.095 358 L CA 0.612 55.340 54.840 -0.188 0.000 0.770 358 L CB -0.840 41.171 42.059 -0.080 0.000 0.914 358 L HN -0.017 nan 8.230 nan 0.000 0.439 359 S N 1.047 116.684 115.700 -0.104 0.000 2.555 359 S HA 0.088 4.559 4.470 0.001 0.000 0.293 359 S C -2.159 172.369 174.600 -0.121 0.000 1.248 359 S CA -1.349 56.795 58.200 -0.094 0.000 1.096 359 S CB 0.196 63.360 63.200 -0.061 0.000 0.881 359 S HN -0.081 nan 8.310 nan 0.000 0.498 360 P HA 0.103 nan 4.420 nan 0.000 0.260 360 P C -0.964 176.276 177.300 -0.100 0.000 1.185 360 P CA 0.276 63.301 63.100 -0.125 0.000 0.763 360 P CB 0.332 31.966 31.700 -0.109 0.000 0.776 361 T N 4.526 119.017 114.554 -0.104 0.000 2.881 361 T HA 0.476 4.826 4.350 0.001 0.000 0.291 361 T C -0.045 174.610 174.700 -0.075 0.000 0.990 361 T CA -0.597 61.455 62.100 -0.079 0.000 0.976 361 T CB 0.686 69.510 68.868 -0.072 0.000 0.970 361 T HN 0.083 nan 8.240 nan 0.000 0.438 362 L N 2.219 123.406 121.223 -0.059 0.000 2.343 362 L HA 0.577 4.917 4.340 0.001 0.000 0.275 362 L C 0.931 177.776 176.870 -0.042 0.000 1.056 362 L CA -1.189 53.620 54.840 -0.051 0.000 0.804 362 L CB 0.966 43.000 42.059 -0.042 0.000 1.203 362 L HN 0.506 nan 8.230 nan 0.000 0.440 363 R N 1.777 122.254 120.500 -0.038 0.000 2.570 363 R HA 0.358 4.699 4.340 0.001 0.000 0.277 363 R C -0.068 176.218 176.300 -0.025 0.000 1.039 363 R CA -0.047 56.034 56.100 -0.031 0.000 1.065 363 R CB 0.754 31.038 30.300 -0.026 0.000 0.964 363 R HN 0.780 nan 8.270 nan 0.000 0.428 364 A N 0.000 122.807 122.820 -0.022 0.000 2.254 364 A HA 0.000 4.321 4.320 0.001 0.000 0.244 364 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 364 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486