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 2cet_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXXKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.404 175.510 -0.176 0.000 1.280 2 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 2 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 3 V N 1.627 121.454 119.914 -0.146 0.000 2.694 3 V HA 0.310 4.414 4.120 -0.027 0.000 0.306 3 V C -0.171 175.734 176.094 -0.314 0.000 1.054 3 V CA 0.108 62.303 62.300 -0.175 0.000 1.161 3 V CB 0.470 32.236 31.823 -0.094 0.000 0.916 3 V HN 0.169 nan 8.190 nan 0.000 0.490 4 K N 4.579 124.713 120.400 -0.442 0.000 2.464 4 K HA 0.434 4.738 4.320 -0.027 0.000 0.252 4 K C -0.473 175.955 176.600 -0.286 0.000 1.000 4 K CA -0.413 55.310 56.287 -0.939 0.000 0.951 4 K CB 1.439 32.992 32.500 -1.578 0.000 1.183 4 K HN 0.755 nan 8.250 nan 0.000 0.445 5 K N 2.871 123.376 120.400 0.174 0.000 2.183 5 K HA 0.326 4.630 4.320 -0.027 0.000 0.274 5 K C -0.686 176.184 176.600 0.451 0.000 1.009 5 K CA -0.560 55.921 56.287 0.323 0.000 0.888 5 K CB 0.657 33.280 32.500 0.206 0.000 1.078 5 K HN 0.201 nan 8.250 nan 0.000 0.459 6 F N 3.341 123.428 119.950 0.228 0.000 2.368 6 F HA 0.318 4.825 4.527 -0.034 0.000 0.315 6 F C -1.575 174.238 175.800 0.021 0.000 1.145 6 F CA -2.080 55.931 58.000 0.018 0.000 1.095 6 F CB 0.093 38.886 39.000 -0.346 0.000 1.286 6 F HN 0.442 nan 8.300 nan 0.000 0.530 7 P HA -0.022 nan 4.420 nan 0.000 0.269 7 P C -0.786 176.630 177.300 0.194 0.000 1.217 7 P CA -0.205 62.973 63.100 0.129 0.000 0.783 7 P CB 0.361 32.133 31.700 0.121 0.000 0.898 8 E N 0.739 121.021 120.200 0.137 0.000 2.384 8 E HA 0.248 4.582 4.350 -0.027 0.000 0.266 8 E C 1.041 177.721 176.600 0.133 0.000 1.012 8 E CA 0.722 57.202 56.400 0.133 0.000 0.901 8 E CB -0.379 29.376 29.700 0.092 0.000 0.967 8 E HN 0.726 nan 8.360 nan 0.000 0.435 9 G N 3.800 112.681 108.800 0.135 0.000 2.176 9 G HA2 -0.320 3.624 3.960 -0.027 0.000 0.253 9 G HA3 -0.320 3.624 3.960 -0.027 0.000 0.253 9 G C 0.056 175.005 174.900 0.081 0.000 0.979 9 G CA 0.011 45.171 45.100 0.101 0.000 0.641 9 G HN 0.579 nan 8.290 nan 0.000 0.530 10 F N 0.914 120.840 119.950 -0.039 0.000 2.608 10 F HA 0.474 4.987 4.527 -0.024 0.000 0.380 10 F C 0.633 176.240 175.800 -0.321 0.000 1.083 10 F CA -0.355 57.522 58.000 -0.204 0.000 1.266 10 F CB 0.493 39.333 39.000 -0.266 0.000 1.076 10 F HN 0.085 nan 8.300 nan 0.000 0.574 11 L N 7.553 128.220 121.223 -0.926 0.000 2.257 11 L HA 0.287 4.611 4.340 -0.027 0.000 0.290 11 L C -1.518 174.866 176.870 -0.810 0.000 1.044 11 L CA -0.273 54.199 54.840 -0.613 0.000 0.810 11 L CB 0.297 42.136 42.059 -0.367 0.000 1.193 11 L HN 0.535 nan 8.230 nan 0.000 0.425 12 W N 4.569 125.721 121.300 -0.245 0.000 2.349 12 W HA 0.694 5.342 4.660 -0.020 0.000 0.309 12 W C 0.573 176.950 176.519 -0.236 0.000 1.083 12 W CA -0.483 56.774 57.345 -0.146 0.000 1.224 12 W CB 1.717 31.095 29.460 -0.137 0.000 1.256 12 W HN 0.686 nan 8.180 nan 0.000 0.461 13 G N 1.126 109.817 108.800 -0.182 0.000 2.714 13 G HA2 0.732 4.676 3.960 -0.027 0.000 0.292 13 G HA3 0.732 4.676 3.960 -0.027 0.000 0.292 13 G C -1.123 173.898 174.900 0.202 0.000 1.308 13 G CA -0.964 43.972 45.100 -0.274 0.000 0.964 13 G HN 0.525 nan 8.290 nan 0.000 0.484 14 V N -2.694 117.429 119.914 0.349 0.000 2.919 14 V HA 0.958 5.062 4.120 -0.027 0.000 0.316 14 V C 0.120 176.478 176.094 0.441 0.000 1.077 14 V CA -0.867 61.628 62.300 0.326 0.000 0.977 14 V CB 1.255 33.211 31.823 0.220 0.000 1.039 14 V HN 1.568 nan 8.190 nan 0.000 0.441 15 A N 2.150 125.102 122.820 0.220 0.000 2.414 15 A HA 1.004 5.308 4.320 -0.027 0.000 0.306 15 A C -0.082 177.345 177.584 -0.261 0.000 1.054 15 A CA 0.005 52.112 52.037 0.117 0.000 0.724 15 A CB 1.885 21.058 19.000 0.289 0.000 1.267 15 A HN 1.685 nan 8.150 nan 0.000 0.418 16 T N -1.739 112.703 114.554 -0.187 0.000 2.804 16 T HA 0.909 5.243 4.350 -0.027 0.000 0.290 16 T C -0.398 174.275 174.700 -0.046 0.000 1.099 16 T CA -0.216 61.667 62.100 -0.362 0.000 1.011 16 T CB 1.597 70.369 68.868 -0.160 0.000 1.291 16 T HN 2.169 nan 8.240 nan 0.000 0.523 17 A N 0.416 123.194 122.820 -0.070 0.000 2.515 17 A HA 0.718 5.022 4.320 -0.027 0.000 0.298 17 A C 1.135 178.694 177.584 -0.042 0.000 1.059 17 A CA -0.133 51.779 52.037 -0.208 0.000 0.698 17 A CB 1.396 19.921 19.000 -0.791 0.000 1.289 17 A HN 1.425 nan 8.150 nan 0.000 0.404 18 S N 1.125 116.887 115.700 0.103 0.000 2.359 18 S HA -0.290 4.164 4.470 -0.027 0.000 0.223 18 S C 1.680 176.398 174.600 0.195 0.000 1.039 18 S CA 2.196 60.548 58.200 0.254 0.000 1.042 18 S CB -0.860 62.580 63.200 0.400 0.000 0.915 18 S HN 1.012 nan 8.310 nan 0.000 0.439 19 Y N 2.503 122.856 120.300 0.090 0.000 2.352 19 Y HA 0.011 4.545 4.550 -0.027 0.000 0.292 19 Y C 2.611 178.430 175.900 -0.134 0.000 1.136 19 Y CA 1.487 59.606 58.100 0.031 0.000 1.227 19 Y CB -0.398 38.141 38.460 0.131 0.000 0.991 19 Y HN 0.380 nan 8.280 nan 0.000 0.545 20 Q N -0.517 119.162 119.800 -0.201 0.000 2.245 20 Q HA -0.029 4.295 4.340 -0.027 0.000 0.201 20 Q C 1.888 177.814 176.000 -0.122 0.000 0.955 20 Q CA 1.683 57.317 55.803 -0.282 0.000 0.870 20 Q CB 0.124 28.636 28.738 -0.377 0.000 0.945 20 Q HN 0.754 nan 8.270 nan 0.000 0.461 21 I N -4.268 116.254 120.570 -0.080 0.000 4.433 21 I HA 0.149 4.303 4.170 -0.027 0.000 0.322 21 I C 1.490 177.659 176.117 0.086 0.000 1.284 21 I CA 0.041 61.341 61.300 -0.001 0.000 1.269 21 I CB 0.197 38.149 38.000 -0.080 0.000 1.219 21 I HN -0.129 nan 8.210 nan 0.000 0.436 22 E N 2.467 122.721 120.200 0.090 0.000 2.072 22 E HA 0.160 4.494 4.350 -0.027 0.000 0.190 22 E C 1.462 178.117 176.600 0.092 0.000 0.982 22 E CA 0.857 57.385 56.400 0.213 0.000 0.803 22 E CB -0.238 29.619 29.700 0.262 0.000 0.755 22 E HN 0.636 nan 8.360 nan 0.000 0.453 23 G N 0.891 109.647 108.800 -0.073 0.000 2.692 23 G HA2 -0.355 3.589 3.960 -0.027 0.000 0.248 23 G HA3 -0.355 3.589 3.960 -0.027 0.000 0.248 23 G C 0.139 174.934 174.900 -0.174 0.000 1.340 23 G CA -0.003 45.025 45.100 -0.120 0.000 0.896 23 G HN 0.357 nan 8.290 nan 0.000 0.570 24 S N -0.326 115.271 115.700 -0.172 0.000 3.477 24 S HA -0.171 4.283 4.470 -0.027 0.000 0.371 24 S C -0.464 173.913 174.600 -0.372 0.000 0.965 24 S CA 1.411 59.435 58.200 -0.294 0.000 1.239 24 S CB -0.911 62.033 63.200 -0.427 0.000 0.918 24 S HN 0.999 nan 8.310 nan 0.000 0.498 25 P HA -0.025 nan 4.420 nan 0.000 0.220 25 P C 0.992 178.195 177.300 -0.162 0.000 1.148 25 P CA 0.885 63.932 63.100 -0.088 0.000 0.803 25 P CB 0.055 31.835 31.700 0.133 0.000 0.782 26 L N -1.623 119.485 121.223 -0.191 0.000 2.640 26 L HA 0.306 4.630 4.340 -0.027 0.000 0.230 26 L C 1.191 177.969 176.870 -0.154 0.000 1.123 26 L CA -0.495 54.234 54.840 -0.186 0.000 0.900 26 L CB -0.312 41.628 42.059 -0.199 0.000 1.146 26 L HN -0.172 nan 8.230 nan 0.000 0.484 27 A N 0.271 122.961 122.820 -0.216 0.000 2.531 27 A HA 0.063 4.367 4.320 -0.027 0.000 0.236 27 A C 0.560 178.081 177.584 -0.104 0.000 1.062 27 A CA 0.154 52.082 52.037 -0.182 0.000 0.760 27 A CB -0.038 18.773 19.000 -0.314 0.000 0.995 27 A HN 0.521 nan 8.150 nan 0.000 0.501 28 D N 0.524 120.915 120.400 -0.014 0.000 2.870 28 D HA -0.190 4.434 4.640 -0.027 0.000 0.228 28 D C 0.937 177.259 176.300 0.038 0.000 1.147 28 D CA 2.460 56.486 54.000 0.043 0.000 0.757 28 D CB -1.471 39.401 40.800 0.121 0.000 1.091 28 D HN 2.007 nan 8.370 nan 0.000 0.429 29 G N -1.457 107.348 108.800 0.008 0.000 2.175 29 G HA2 -0.085 3.859 3.960 -0.027 0.000 0.244 29 G HA3 -0.085 3.859 3.960 -0.027 0.000 0.244 29 G C 0.482 175.390 174.900 0.013 0.000 0.982 29 G CA 0.568 45.677 45.100 0.015 0.000 0.641 29 G HN 1.218 nan 8.290 nan 0.000 0.527 30 A N 0.476 123.294 122.820 -0.004 0.000 2.477 30 A HA 0.677 4.981 4.320 -0.027 0.000 0.246 30 A C 1.219 178.788 177.584 -0.025 0.000 1.078 30 A CA 0.986 53.028 52.037 0.008 0.000 0.770 30 A CB 0.398 19.388 19.000 -0.016 0.000 1.011 30 A HN 1.759 nan 8.150 nan 0.000 0.494 31 G N 1.225 110.024 108.800 -0.003 0.000 2.572 31 G HA2 0.466 4.410 3.960 -0.027 0.000 0.261 31 G HA3 0.466 4.410 3.960 -0.027 0.000 0.261 31 G C 0.254 175.124 174.900 -0.050 0.000 1.197 31 G CA -0.801 44.281 45.100 -0.030 0.000 0.870 31 G HN 0.755 nan 8.290 nan 0.000 0.548 32 M N 0.774 120.327 119.600 -0.079 0.000 2.245 32 M HA 0.196 4.660 4.480 -0.027 0.000 0.330 32 M C 0.969 177.300 176.300 0.052 0.000 1.098 32 M CA -0.008 55.221 55.300 -0.118 0.000 1.172 32 M CB 1.021 33.504 32.600 -0.195 0.000 1.467 32 M HN 0.645 nan 8.290 nan 0.000 0.454 33 S N 1.949 117.718 115.700 0.116 0.000 2.722 33 S HA 0.455 4.909 4.470 -0.027 0.000 0.292 33 S C 0.895 175.636 174.600 0.236 0.000 1.135 33 S CA -1.010 57.303 58.200 0.190 0.000 1.003 33 S CB 0.757 64.094 63.200 0.229 0.000 1.067 33 S HN 0.787 nan 8.310 nan 0.000 0.546 34 I N -3.084 117.626 120.570 0.234 0.000 2.756 34 I HA 0.097 4.251 4.170 -0.027 0.000 0.262 34 I C 1.488 177.634 176.117 0.048 0.000 1.225 34 I CA 0.707 62.119 61.300 0.186 0.000 1.472 34 I CB -0.351 37.686 38.000 0.062 0.000 1.094 34 I HN 0.614 nan 8.210 nan 0.000 0.454 35 W N 1.028 122.333 121.300 0.009 0.000 2.523 35 W HA -0.018 4.627 4.660 -0.026 0.000 0.278 35 W C 2.677 179.150 176.519 -0.077 0.000 1.236 35 W CA 1.357 58.627 57.345 -0.125 0.000 1.306 35 W CB -0.307 28.843 29.460 -0.518 0.000 1.101 35 W HN 0.251 nan 8.180 nan 0.000 0.577 36 H N -0.007 119.113 119.070 0.082 0.000 2.290 36 H HA -0.222 4.318 4.556 -0.027 0.000 0.298 36 H C 2.413 177.875 175.328 0.224 0.000 1.087 36 H CA 3.232 59.440 56.048 0.268 0.000 1.291 36 H CB -0.337 29.518 29.762 0.155 0.000 1.369 36 H HN 0.008 nan 8.280 nan 0.000 0.492 37 T N -2.229 112.407 114.554 0.135 0.000 2.821 37 T HA -0.183 4.150 4.350 -0.027 0.000 0.267 37 T C 2.002 176.741 174.700 0.065 0.000 1.046 37 T CA 1.140 63.229 62.100 -0.019 0.000 1.139 37 T CB -0.832 67.884 68.868 -0.253 0.000 0.871 37 T HN 0.325 nan 8.240 nan 0.000 0.454 38 F N 3.304 123.212 119.950 -0.071 0.000 2.102 38 F HA -0.068 4.443 4.527 -0.027 0.000 0.298 38 F C 2.718 178.501 175.800 -0.028 0.000 1.105 38 F CA 1.734 59.649 58.000 -0.142 0.000 1.239 38 F CB -0.520 38.210 39.000 -0.449 0.000 0.991 38 F HN 0.337 nan 8.300 nan 0.000 0.474 39 S N -1.494 114.296 115.700 0.149 0.000 2.428 39 S HA -0.190 4.264 4.470 -0.027 0.000 0.230 39 S C 1.794 176.337 174.600 -0.095 0.000 1.014 39 S CA 1.140 59.414 58.200 0.125 0.000 0.957 39 S CB -0.998 62.433 63.200 0.385 0.000 0.784 39 S HN 0.550 nan 8.310 nan 0.000 0.499 40 H N 1.224 120.227 119.070 -0.112 0.000 2.547 40 H HA 0.194 4.734 4.556 -0.027 0.000 0.266 40 H C -0.149 175.097 175.328 -0.137 0.000 0.988 40 H CA 0.627 56.580 56.048 -0.159 0.000 1.147 40 H CB 0.016 29.613 29.762 -0.276 0.000 1.365 40 H HN 0.373 nan 8.280 nan 0.000 0.589 41 T N 3.624 118.129 114.554 -0.081 0.000 2.728 41 T HA 0.190 4.524 4.350 -0.027 0.000 0.296 41 T C -2.321 172.291 174.700 -0.146 0.000 0.940 41 T CA -1.373 60.656 62.100 -0.119 0.000 1.013 41 T CB 1.564 70.325 68.868 -0.178 0.000 0.912 41 T HN 0.068 nan 8.240 nan 0.000 0.484 42 P HA 0.213 nan 4.420 nan 0.000 0.262 42 P C 1.052 178.296 177.300 -0.095 0.000 1.182 42 P CA 0.914 63.967 63.100 -0.078 0.000 0.761 42 P CB 0.324 31.995 31.700 -0.047 0.000 0.795 43 G N 2.974 111.723 108.800 -0.085 0.000 2.194 43 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.236 43 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.236 43 G C 1.145 175.983 174.900 -0.103 0.000 0.987 43 G CA -0.044 45.013 45.100 -0.072 0.000 0.635 43 G HN 0.470 nan 8.290 nan 0.000 0.520 44 N N -0.365 118.212 118.700 -0.204 0.000 2.402 44 N HA 0.231 4.955 4.740 -0.027 0.000 0.174 44 N C 0.616 176.075 175.510 -0.086 0.000 1.027 44 N CA 1.295 54.143 53.050 -0.337 0.000 0.891 44 N CB 0.491 38.342 38.487 -1.060 0.000 1.016 44 N HN 0.410 nan 8.380 nan 0.000 0.439 45 V N 1.314 121.222 119.914 -0.010 0.000 2.604 45 V HA 0.250 4.353 4.120 -0.027 0.000 0.305 45 V C 0.165 176.300 176.094 0.067 0.000 1.043 45 V CA -1.200 61.173 62.300 0.121 0.000 0.888 45 V CB 2.473 34.448 31.823 0.254 0.000 0.995 45 V HN -0.053 nan 8.190 nan 0.000 0.429 46 K N 3.615 124.050 120.400 0.059 0.000 2.530 46 K HA -0.014 4.290 4.320 -0.027 0.000 0.280 46 K C 0.625 177.249 176.600 0.039 0.000 1.004 46 K CA 0.627 56.936 56.287 0.036 0.000 1.071 46 K CB -0.063 32.450 32.500 0.021 0.000 0.876 46 K HN 0.788 nan 8.250 nan 0.000 0.487 47 N N 1.391 120.110 118.700 0.032 0.000 2.741 47 N HA -0.195 4.529 4.740 -0.027 0.000 0.251 47 N C 0.479 176.011 175.510 0.036 0.000 1.112 47 N CA 1.230 54.300 53.050 0.035 0.000 0.750 47 N CB -1.699 36.817 38.487 0.047 0.000 1.119 47 N HN 1.026 nan 8.380 nan 0.000 0.561 48 G N -0.199 108.617 108.800 0.027 0.000 2.296 48 G HA2 -0.330 3.614 3.960 -0.027 0.000 0.282 48 G HA3 -0.330 3.614 3.960 -0.027 0.000 0.282 48 G C -0.197 174.722 174.900 0.032 0.000 1.014 48 G CA 0.676 45.782 45.100 0.010 0.000 0.812 48 G HN 0.544 nan 8.290 nan 0.000 0.508 49 D N 0.241 120.707 120.400 0.110 0.000 2.382 49 D HA 0.525 5.149 4.640 -0.027 0.000 0.240 49 D C 1.167 177.589 176.300 0.203 0.000 1.146 49 D CA 1.244 55.365 54.000 0.202 0.000 0.897 49 D CB 1.208 42.157 40.800 0.248 0.000 1.197 49 D HN 0.558 nan 8.370 nan 0.000 0.432 50 T N -2.730 111.862 114.554 0.064 0.000 2.831 50 T HA 0.612 4.946 4.350 -0.027 0.000 0.287 50 T C 0.727 175.106 174.700 -0.535 0.000 1.070 50 T CA -0.858 61.106 62.100 -0.227 0.000 1.010 50 T CB 1.553 70.201 68.868 -0.367 0.000 1.264 50 T HN 0.172 nan 8.240 nan 0.000 0.532 51 G N -0.183 108.182 108.800 -0.725 0.000 3.448 51 G HA2 0.194 4.138 3.960 -0.027 0.000 0.261 51 G HA3 0.194 4.138 3.960 -0.027 0.000 0.261 51 G C 0.591 175.224 174.900 -0.444 0.000 1.173 51 G CA -0.218 44.291 45.100 -0.985 0.000 0.835 51 G HN 0.735 nan 8.290 nan 0.000 0.534 52 D N 0.264 120.573 120.400 -0.152 0.000 2.123 52 D HA -0.111 4.513 4.640 -0.027 0.000 0.196 52 D C 2.319 178.579 176.300 -0.067 0.000 0.992 52 D CA 1.105 55.097 54.000 -0.014 0.000 0.833 52 D CB 0.417 41.248 40.800 0.052 0.000 0.954 52 D HN 0.283 nan 8.370 nan 0.000 0.455 53 V N -0.223 119.637 119.914 -0.091 0.000 2.948 53 V HA 0.310 4.414 4.120 -0.027 0.000 0.234 53 V C 1.335 177.382 176.094 -0.078 0.000 1.205 53 V CA 0.719 62.972 62.300 -0.079 0.000 1.234 53 V CB -0.057 31.714 31.823 -0.087 0.000 1.020 53 V HN 0.322 nan 8.190 nan 0.000 0.491 54 A N 0.179 122.936 122.820 -0.105 0.000 5.391 54 A HA -0.386 3.918 4.320 -0.027 0.000 0.315 54 A C 1.423 179.034 177.584 0.046 0.000 1.874 54 A CA 1.976 54.013 52.037 -0.000 0.000 0.714 54 A CB -2.018 16.994 19.000 0.019 0.000 1.335 54 A HN 0.686 nan 8.150 nan 0.000 0.382 55 C N -0.092 119.295 119.300 0.145 0.000 2.754 55 C HA 0.471 4.915 4.460 -0.027 0.000 0.276 55 C C 0.984 176.059 174.990 0.142 0.000 1.264 55 C CA 0.928 60.053 59.018 0.177 0.000 1.700 55 C CB -1.103 26.739 27.740 0.171 0.000 1.885 55 C HN 1.082 nan 8.230 nan 0.000 0.607 56 D N 0.528 121.000 120.400 0.119 0.000 2.737 56 D HA -0.284 4.340 4.640 -0.027 0.000 0.233 56 D C 0.673 177.093 176.300 0.201 0.000 1.155 56 D CA 1.071 55.147 54.000 0.128 0.000 0.667 56 D CB -1.502 39.343 40.800 0.075 0.000 1.060 56 D HN 0.775 nan 8.370 nan 0.000 0.427 57 H N -1.555 117.613 119.070 0.164 0.000 2.521 57 H HA -0.096 4.444 4.556 -0.027 0.000 0.286 57 H C 1.681 177.249 175.328 0.400 0.000 1.034 57 H CA 1.588 57.782 56.048 0.243 0.000 1.278 57 H CB -0.124 29.775 29.762 0.229 0.000 1.386 57 H HN 0.442 nan 8.280 nan 0.000 0.567 58 Y N 0.592 121.018 120.300 0.209 0.000 2.256 58 Y HA -0.220 4.314 4.550 -0.027 0.000 0.288 58 Y C 1.563 177.553 175.900 0.151 0.000 1.155 58 Y CA 1.843 59.916 58.100 -0.044 0.000 1.203 58 Y CB -0.034 38.265 38.460 -0.268 0.000 0.980 58 Y HN 0.379 nan 8.280 nan 0.000 0.530 59 N N -0.765 118.057 118.700 0.204 0.000 2.454 59 N HA 0.061 4.785 4.740 -0.027 0.000 0.177 59 N C 0.886 176.393 175.510 -0.005 0.000 1.049 59 N CA 0.476 53.601 53.050 0.125 0.000 0.887 59 N CB 0.052 38.585 38.487 0.076 0.000 1.095 59 N HN 0.325 nan 8.380 nan 0.000 0.446 60 R N 1.229 121.710 120.500 -0.032 0.000 2.480 60 R HA 0.131 4.455 4.340 -0.027 0.000 0.277 60 R C 1.420 177.541 176.300 -0.299 0.000 1.008 60 R CA -0.256 55.738 56.100 -0.176 0.000 1.090 60 R CB -0.144 30.120 30.300 -0.060 0.000 1.234 60 R HN 0.389 nan 8.270 nan 0.000 0.549 61 W N 0.905 121.964 121.300 -0.400 0.000 2.374 61 W HA -0.081 4.563 4.660 -0.027 0.000 0.288 61 W C 1.079 177.402 176.519 -0.326 0.000 1.218 61 W CA 0.483 57.428 57.345 -0.667 0.000 1.245 61 W CB -0.466 28.581 29.460 -0.688 0.000 1.126 61 W HN 0.014 nan 8.180 nan 0.000 0.545 62 K N 1.327 121.079 120.400 -1.079 0.000 2.031 62 K HA -0.226 4.078 4.320 -0.027 0.000 0.205 62 K C 2.264 178.623 176.600 -0.402 0.000 1.049 62 K CA 1.835 57.617 56.287 -0.842 0.000 0.939 62 K CB -0.399 31.435 32.500 -1.110 0.000 0.717 62 K HN 0.128 nan 8.250 nan 0.000 0.438 63 E N 0.727 120.713 120.200 -0.356 0.000 2.070 63 E HA -0.254 4.080 4.350 -0.027 0.000 0.197 63 E C 1.277 177.792 176.600 -0.143 0.000 1.004 63 E CA 1.958 58.233 56.400 -0.207 0.000 0.805 63 E CB -0.032 29.564 29.700 -0.172 0.000 0.744 63 E HN 0.250 nan 8.360 nan 0.000 0.451 64 D N 0.472 120.803 120.400 -0.116 0.000 2.117 64 D HA -0.149 4.475 4.640 -0.027 0.000 0.197 64 D C 2.068 178.300 176.300 -0.114 0.000 0.987 64 D CA 1.111 55.081 54.000 -0.050 0.000 0.829 64 D CB -0.195 40.682 40.800 0.129 0.000 0.961 64 D HN 0.349 nan 8.370 nan 0.000 0.460 65 I N 0.857 121.353 120.570 -0.123 0.000 2.202 65 I HA -0.223 3.931 4.170 -0.027 0.000 0.242 65 I C 2.179 178.228 176.117 -0.114 0.000 1.091 65 I CA 1.047 62.257 61.300 -0.150 0.000 1.368 65 I CB -0.265 37.688 38.000 -0.078 0.000 1.058 65 I HN -0.021 nan 8.210 nan 0.000 0.410 66 E N 0.993 121.129 120.200 -0.107 0.000 2.130 66 E HA -0.233 4.101 4.350 -0.027 0.000 0.196 66 E C 2.229 178.789 176.600 -0.067 0.000 0.998 66 E CA 1.328 57.677 56.400 -0.085 0.000 0.806 66 E CB -0.108 29.533 29.700 -0.098 0.000 0.738 66 E HN 0.511 nan 8.360 nan 0.000 0.459 67 I N 0.758 121.283 120.570 -0.075 0.000 2.226 67 I HA -0.277 3.877 4.170 -0.027 0.000 0.245 67 I C 2.321 178.408 176.117 -0.050 0.000 1.100 67 I CA 1.029 62.294 61.300 -0.058 0.000 1.374 67 I CB -0.366 37.595 38.000 -0.064 0.000 1.057 67 I HN 0.133 nan 8.210 nan 0.000 0.413 68 I N 0.742 121.268 120.570 -0.073 0.000 2.127 68 I HA -0.337 3.817 4.170 -0.027 0.000 0.241 68 I C 2.748 178.855 176.117 -0.017 0.000 1.075 68 I CA 1.787 63.056 61.300 -0.052 0.000 1.334 68 I CB -0.526 37.406 38.000 -0.114 0.000 1.040 68 I HN 0.330 nan 8.210 nan 0.000 0.405 69 E N 1.365 121.549 120.200 -0.026 0.000 2.047 69 E HA -0.244 4.090 4.350 -0.027 0.000 0.191 69 E C 2.389 178.986 176.600 -0.005 0.000 0.987 69 E CA 1.592 57.986 56.400 -0.009 0.000 0.799 69 E CB 0.059 29.750 29.700 -0.014 0.000 0.752 69 E HN 0.139 nan 8.360 nan 0.000 0.449 70 K N 0.070 120.464 120.400 -0.010 0.000 2.163 70 K HA -0.164 4.140 4.320 -0.027 0.000 0.210 70 K C 2.083 178.694 176.600 0.017 0.000 1.048 70 K CA 1.706 57.995 56.287 0.003 0.000 0.928 70 K CB -0.572 31.930 32.500 0.002 0.000 0.716 70 K HN 0.354 nan 8.250 nan 0.000 0.459 71 L N -1.535 119.695 121.223 0.012 0.000 2.567 71 L HA 0.293 4.617 4.340 -0.027 0.000 0.225 71 L C 1.606 178.471 176.870 -0.008 0.000 1.119 71 L CA 0.571 55.422 54.840 0.018 0.000 0.871 71 L CB 0.158 42.234 42.059 0.029 0.000 1.036 71 L HN 0.503 nan 8.230 nan 0.000 0.459 72 G N 0.369 109.165 108.800 -0.006 0.000 2.155 72 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.257 72 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.257 72 G C 0.322 175.214 174.900 -0.014 0.000 0.983 72 G CA 0.138 45.228 45.100 -0.017 0.000 0.676 72 G HN 0.111 nan 8.290 nan 0.000 0.528 73 V N 0.166 120.090 119.914 0.017 0.000 2.585 73 V HA 0.466 4.570 4.120 -0.027 0.000 0.296 73 V C 1.727 177.871 176.094 0.083 0.000 1.035 73 V CA 1.729 64.070 62.300 0.067 0.000 1.084 73 V CB 0.946 32.865 31.823 0.160 0.000 0.953 73 V HN 0.734 nan 8.190 nan 0.000 0.483 74 K N 3.022 123.479 120.400 0.095 0.000 2.356 74 K HA 0.691 4.995 4.320 -0.027 0.000 0.195 74 K C 0.619 177.289 176.600 0.116 0.000 1.037 74 K CA 0.918 57.261 56.287 0.093 0.000 1.014 74 K CB 0.332 32.887 32.500 0.092 0.000 0.815 74 K HN 1.094 nan 8.250 nan 0.000 0.507 75 A N -0.443 122.446 122.820 0.115 0.000 2.498 75 A HA 0.682 4.986 4.320 -0.027 0.000 0.298 75 A C -1.887 175.924 177.584 0.379 0.000 1.075 75 A CA -0.623 51.538 52.037 0.207 0.000 0.714 75 A CB 1.128 20.155 19.000 0.047 0.000 1.299 75 A HN 0.509 nan 8.150 nan 0.000 0.407 76 Y N 1.522 122.027 120.300 0.343 0.000 2.327 76 Y HA 0.554 5.088 4.550 -0.027 0.000 0.325 76 Y C -0.065 176.109 175.900 0.456 0.000 0.999 76 Y CA -0.945 57.376 58.100 0.368 0.000 1.195 76 Y CB 1.247 39.864 38.460 0.261 0.000 1.132 76 Y HN 0.767 nan 8.280 nan 0.000 0.455 77 R N 7.354 127.948 120.500 0.156 0.000 2.202 77 R HA 0.502 4.826 4.340 -0.027 0.000 0.334 77 R C -1.648 174.415 176.300 -0.395 0.000 1.036 77 R CA -0.231 55.736 56.100 -0.222 0.000 0.878 77 R CB 0.153 30.108 30.300 -0.575 0.000 1.067 77 R HN 0.555 nan 8.270 nan 0.000 0.457 78 F N 0.982 120.572 119.950 -0.600 0.000 2.629 78 F HA 0.621 5.131 4.527 -0.028 0.000 0.316 78 F C -0.911 174.753 175.800 -0.226 0.000 1.081 78 F CA -1.178 56.510 58.000 -0.520 0.000 0.954 78 F CB 1.362 39.927 39.000 -0.726 0.000 1.337 78 F HN 0.399 nan 8.300 nan 0.000 0.474 79 S N 1.527 117.223 115.700 -0.007 0.000 2.621 79 S HA 0.793 5.247 4.470 -0.027 0.000 0.302 79 S C -0.938 173.709 174.600 0.079 0.000 1.093 79 S CA -0.737 57.449 58.200 -0.022 0.000 1.017 79 S CB 1.439 64.695 63.200 0.093 0.000 1.077 79 S HN 0.731 nan 8.310 nan 0.000 0.517 80 I N 2.116 122.675 120.570 -0.018 0.000 2.377 80 I HA 0.294 4.448 4.170 -0.027 0.000 0.293 80 I C 0.298 176.563 176.117 0.247 0.000 0.987 80 I CA -0.545 60.657 61.300 -0.163 0.000 1.185 80 I CB 2.000 39.804 38.000 -0.327 0.000 1.341 80 I HN 0.776 nan 8.210 nan 0.000 0.455 81 S N 6.676 122.617 115.700 0.401 0.000 2.416 81 S HA -0.004 4.450 4.470 -0.027 0.000 0.302 81 S C 0.942 175.840 174.600 0.496 0.000 1.120 81 S CA -0.399 58.094 58.200 0.489 0.000 1.067 81 S CB 0.072 63.581 63.200 0.515 0.000 1.057 81 S HN 0.694 nan 8.310 nan 0.000 0.518 82 W N 7.350 128.773 121.300 0.206 0.000 2.290 82 W HA -0.115 4.529 4.660 -0.027 0.000 0.323 82 W C -1.322 175.175 176.519 -0.036 0.000 1.260 82 W CA 1.750 58.993 57.345 -0.171 0.000 1.266 82 W CB -1.747 27.473 29.460 -0.401 0.000 1.149 82 W HN 0.623 nan 8.180 nan 0.000 0.482 83 P HA -0.097 nan 4.420 nan 0.000 0.237 83 P C 1.355 178.772 177.300 0.196 0.000 1.178 83 P CA 1.349 64.539 63.100 0.151 0.000 0.766 83 P CB -0.303 31.442 31.700 0.073 0.000 0.876 84 R N -0.630 120.045 120.500 0.293 0.000 2.115 84 R HA 0.028 4.352 4.340 -0.027 0.000 0.226 84 R C 2.023 178.519 176.300 0.326 0.000 1.100 84 R CA 0.843 57.125 56.100 0.303 0.000 0.980 84 R CB -0.273 30.288 30.300 0.435 0.000 0.875 84 R HN 0.197 nan 8.270 nan 0.000 0.445 85 I N 0.228 121.024 120.570 0.378 0.000 2.494 85 I HA -0.002 4.152 4.170 -0.027 0.000 0.250 85 I C 0.797 177.072 176.117 0.263 0.000 1.112 85 I CA 1.005 62.516 61.300 0.352 0.000 1.438 85 I CB -0.232 38.023 38.000 0.425 0.000 1.111 85 I HN 0.022 nan 8.210 nan 0.000 0.431 86 L N 1.347 122.737 121.223 0.278 0.000 2.454 86 L HA 0.274 4.598 4.340 -0.027 0.000 0.258 86 L C -1.848 175.092 176.870 0.117 0.000 1.025 86 L CA -1.132 53.831 54.840 0.204 0.000 0.901 86 L CB 2.004 44.233 42.059 0.284 0.000 1.210 86 L HN -0.155 nan 8.230 nan 0.000 0.457 87 P HA -0.142 nan 4.420 nan 0.000 0.218 87 P C 0.657 177.931 177.300 -0.044 0.000 1.148 87 P CA 1.240 64.353 63.100 0.021 0.000 0.822 87 P CB 0.342 32.056 31.700 0.023 0.000 0.784 88 E N -1.804 118.361 120.200 -0.058 0.000 2.444 88 E HA 0.205 4.539 4.350 -0.027 0.000 0.191 88 E C 1.397 177.865 176.600 -0.221 0.000 1.041 88 E CA 0.326 56.651 56.400 -0.125 0.000 0.883 88 E CB -0.358 29.284 29.700 -0.097 0.000 1.024 88 E HN 0.127 nan 8.360 nan 0.000 0.470 89 G N 1.503 110.175 108.800 -0.214 0.000 2.550 89 G HA2 -0.364 3.580 3.960 -0.027 0.000 0.233 89 G HA3 -0.364 3.580 3.960 -0.027 0.000 0.233 89 G C 0.733 175.639 174.900 0.011 0.000 1.170 89 G CA 0.951 45.857 45.100 -0.324 0.000 0.693 89 G HN 0.448 nan 8.290 nan 0.000 0.512 90 T N -3.020 111.490 114.554 -0.075 0.000 2.887 90 T HA 0.836 5.170 4.350 -0.027 0.000 0.292 90 T C 1.281 175.989 174.700 0.015 0.000 1.087 90 T CA 0.837 62.952 62.100 0.025 0.000 1.009 90 T CB 1.928 70.778 68.868 -0.029 0.000 1.203 90 T HN 2.310 nan 8.240 nan 0.000 0.518 91 G N 1.136 109.961 108.800 0.042 0.000 2.728 91 G HA2 -0.212 3.732 3.960 -0.027 0.000 0.269 91 G HA3 -0.212 3.732 3.960 -0.027 0.000 0.269 91 G C 0.180 175.101 174.900 0.035 0.000 1.334 91 G CA 0.077 45.193 45.100 0.027 0.000 0.974 91 G HN 1.187 nan 8.290 nan 0.000 0.550 92 R N 0.460 120.977 120.500 0.027 0.000 2.421 92 R HA 0.482 4.806 4.340 -0.027 0.000 0.305 92 R C 0.627 176.960 176.300 0.056 0.000 1.039 92 R CA 0.536 56.657 56.100 0.034 0.000 1.003 92 R CB -0.005 30.310 30.300 0.025 0.000 0.959 92 R HN 1.147 nan 8.270 nan 0.000 0.427 93 V N 4.689 124.638 119.914 0.058 0.000 2.583 93 V HA 0.217 4.321 4.120 -0.027 0.000 0.287 93 V C 0.596 176.742 176.094 0.087 0.000 1.051 93 V CA -0.563 61.784 62.300 0.078 0.000 1.010 93 V CB 1.333 33.191 31.823 0.059 0.000 0.988 93 V HN 0.914 nan 8.190 nan 0.000 0.478 94 N N 3.042 121.813 118.700 0.119 0.000 2.462 94 N HA 0.172 4.896 4.740 -0.027 0.000 0.242 94 N C 0.674 176.270 175.510 0.143 0.000 1.010 94 N CA -0.332 52.791 53.050 0.122 0.000 0.939 94 N CB 1.490 40.056 38.487 0.132 0.000 1.127 94 N HN 0.642 nan 8.380 nan 0.000 0.509 95 Q N 3.197 123.066 119.800 0.114 0.000 2.096 95 Q HA -0.105 4.219 4.340 -0.027 0.000 0.204 95 Q C 0.989 177.074 176.000 0.143 0.000 0.982 95 Q CA 1.844 57.718 55.803 0.118 0.000 0.850 95 Q CB 0.105 28.894 28.738 0.085 0.000 0.901 95 Q HN 0.515 nan 8.270 nan 0.000 0.422 96 K N -0.666 119.813 120.400 0.132 0.000 2.211 96 K HA -0.057 4.247 4.320 -0.027 0.000 0.204 96 K C 1.758 178.479 176.600 0.203 0.000 1.047 96 K CA 1.280 57.652 56.287 0.141 0.000 0.935 96 K CB -0.761 31.812 32.500 0.122 0.000 0.728 96 K HN 0.419 nan 8.250 nan 0.000 0.452 97 G N 0.132 109.081 108.800 0.248 0.000 2.394 97 G HA2 -0.167 3.777 3.960 -0.027 0.000 0.214 97 G HA3 -0.167 3.777 3.960 -0.027 0.000 0.214 97 G C 1.439 176.626 174.900 0.479 0.000 1.176 97 G CA 0.402 45.724 45.100 0.370 0.000 0.786 97 G HN 0.161 nan 8.290 nan 0.000 0.533 98 L N 0.618 122.088 121.223 0.411 0.000 2.042 98 L HA -0.115 4.209 4.340 -0.027 0.000 0.210 98 L C 2.593 179.694 176.870 0.384 0.000 1.076 98 L CA 1.337 56.469 54.840 0.486 0.000 0.749 98 L CB -0.476 41.754 42.059 0.285 0.000 0.893 98 L HN 0.103 nan 8.230 nan 0.000 0.432 99 D N -0.180 120.357 120.400 0.229 0.000 2.116 99 D HA -0.257 4.367 4.640 -0.027 0.000 0.193 99 D C 1.859 178.165 176.300 0.010 0.000 0.998 99 D CA 1.355 55.424 54.000 0.114 0.000 0.836 99 D CB -0.358 40.493 40.800 0.086 0.000 0.951 99 D HN 0.205 nan 8.370 nan 0.000 0.449 100 F N 0.321 120.166 119.950 -0.174 0.000 2.095 100 F HA -0.249 4.263 4.527 -0.026 0.000 0.298 100 F C 1.965 177.403 175.800 -0.604 0.000 1.104 100 F CA 1.366 59.064 58.000 -0.503 0.000 1.232 100 F CB -0.620 38.047 39.000 -0.555 0.000 0.987 100 F HN -0.010 nan 8.300 nan 0.000 0.475 101 Y N -0.035 120.101 120.300 -0.273 0.000 2.314 101 Y HA -0.077 4.457 4.550 -0.027 0.000 0.294 101 Y C 2.474 178.064 175.900 -0.516 0.000 1.119 101 Y CA 1.113 58.908 58.100 -0.508 0.000 1.179 101 Y CB -1.110 37.128 38.460 -0.370 0.000 1.025 101 Y HN 0.034 nan 8.280 nan 0.000 0.541 102 N N 0.566 119.178 118.700 -0.147 0.000 2.043 102 N HA -0.177 4.547 4.740 -0.027 0.000 0.193 102 N C 1.872 177.279 175.510 -0.172 0.000 1.037 102 N CA 1.380 54.392 53.050 -0.064 0.000 0.851 102 N CB -0.355 38.215 38.487 0.138 0.000 1.027 102 N HN 0.336 nan 8.380 nan 0.000 0.422 103 R N 0.484 120.811 120.500 -0.289 0.000 2.103 103 R HA -0.069 4.255 4.340 -0.027 0.000 0.242 103 R C 2.325 178.346 176.300 -0.465 0.000 1.142 103 R CA 1.005 56.875 56.100 -0.383 0.000 0.960 103 R CB -0.372 29.576 30.300 -0.587 0.000 0.858 103 R HN 0.299 nan 8.270 nan 0.000 0.439 104 I N 0.392 120.556 120.570 -0.676 0.000 2.202 104 I HA -0.285 3.869 4.170 -0.027 0.000 0.242 104 I C 2.297 178.269 176.117 -0.242 0.000 1.091 104 I CA 1.291 62.289 61.300 -0.502 0.000 1.368 104 I CB -0.221 37.350 38.000 -0.714 0.000 1.058 104 I HN 0.121 nan 8.210 nan 0.000 0.410 105 I N 0.707 121.155 120.570 -0.204 0.000 2.099 105 I HA -0.350 3.804 4.170 -0.027 0.000 0.239 105 I C 2.204 178.315 176.117 -0.009 0.000 1.066 105 I CA 1.582 62.848 61.300 -0.057 0.000 1.324 105 I CB -0.522 37.441 38.000 -0.061 0.000 1.037 105 I HN 0.244 nan 8.210 nan 0.000 0.401 106 D N 0.521 120.912 120.400 -0.016 0.000 2.127 106 D HA -0.193 4.431 4.640 -0.027 0.000 0.190 106 D C 2.179 178.500 176.300 0.036 0.000 1.000 106 D CA 2.093 56.105 54.000 0.021 0.000 0.839 106 D CB -0.758 40.054 40.800 0.020 0.000 0.955 106 D HN 0.293 nan 8.370 nan 0.000 0.446 107 T N 1.251 115.832 114.554 0.044 0.000 2.699 107 T HA -0.134 4.200 4.350 -0.027 0.000 0.268 107 T C 2.236 176.967 174.700 0.052 0.000 1.036 107 T CA 0.729 62.876 62.100 0.078 0.000 1.147 107 T CB -0.352 68.624 68.868 0.180 0.000 0.862 107 T HN 0.131 nan 8.240 nan 0.000 0.446 108 L N -0.174 121.076 121.223 0.045 0.000 2.056 108 L HA -0.051 4.273 4.340 -0.027 0.000 0.207 108 L C 2.394 179.306 176.870 0.071 0.000 1.078 108 L CA 0.786 55.665 54.840 0.064 0.000 0.749 108 L CB -0.512 41.611 42.059 0.106 0.000 0.901 108 L HN 0.194 nan 8.230 nan 0.000 0.433 109 L N -0.193 121.070 121.223 0.066 0.000 2.046 109 L HA -0.220 4.104 4.340 -0.027 0.000 0.208 109 L C 2.641 179.544 176.870 0.054 0.000 1.077 109 L CA 1.659 56.537 54.840 0.064 0.000 0.747 109 L CB -0.690 41.406 42.059 0.061 0.000 0.896 109 L HN 0.295 nan 8.230 nan 0.000 0.432 110 E N 0.135 120.363 120.200 0.047 0.000 2.153 110 E HA -0.224 4.110 4.350 -0.027 0.000 0.194 110 E C 1.416 178.037 176.600 0.034 0.000 0.988 110 E CA 1.073 57.496 56.400 0.039 0.000 0.811 110 E CB 0.134 29.856 29.700 0.037 0.000 0.746 110 E HN 0.463 nan 8.360 nan 0.000 0.466 111 K N -0.759 119.662 120.400 0.036 0.000 2.387 111 K HA 0.133 4.437 4.320 -0.027 0.000 0.198 111 K C 0.729 177.351 176.600 0.038 0.000 1.022 111 K CA 0.420 56.724 56.287 0.029 0.000 1.128 111 K CB 0.711 33.222 32.500 0.018 0.000 0.853 111 K HN 0.247 nan 8.250 nan 0.000 0.523 112 G N 2.176 111.005 108.800 0.048 0.000 2.179 112 G HA2 -0.267 3.677 3.960 -0.027 0.000 0.257 112 G HA3 -0.267 3.677 3.960 -0.027 0.000 0.257 112 G C -0.010 174.934 174.900 0.073 0.000 1.010 112 G CA -0.010 45.125 45.100 0.057 0.000 0.736 112 G HN 0.284 nan 8.290 nan 0.000 0.513 113 I N 1.121 121.742 120.570 0.086 0.000 2.336 113 I HA 0.321 4.475 4.170 -0.027 0.000 0.292 113 I C 0.628 176.842 176.117 0.161 0.000 0.991 113 I CA -0.566 60.807 61.300 0.121 0.000 1.227 113 I CB 1.660 39.731 38.000 0.119 0.000 1.366 113 I HN -0.025 nan 8.210 nan 0.000 0.466 114 T N 8.100 122.770 114.554 0.193 0.000 2.761 114 T HA 0.236 4.570 4.350 -0.027 0.000 0.296 114 T C -2.356 172.534 174.700 0.317 0.000 0.934 114 T CA -1.008 61.225 62.100 0.222 0.000 1.091 114 T CB 0.472 69.487 68.868 0.245 0.000 0.896 114 T HN 0.359 nan 8.240 nan 0.000 0.515 115 P HA 0.341 nan 4.420 nan 0.000 0.287 115 P C -1.026 176.320 177.300 0.076 0.000 1.281 115 P CA -0.540 62.718 63.100 0.263 0.000 0.781 115 P CB 0.359 32.193 31.700 0.222 0.000 0.903 116 F N 2.731 122.585 119.950 -0.160 0.000 2.361 116 F HA 0.229 4.740 4.527 -0.026 0.000 0.364 116 F C 0.319 175.737 175.800 -0.637 0.000 1.117 116 F CA -0.767 57.008 58.000 -0.376 0.000 1.071 116 F CB 1.393 40.163 39.000 -0.383 0.000 1.188 116 F HN 0.015 nan 8.300 nan 0.000 0.464 117 V N 3.437 122.922 119.914 -0.715 0.000 2.383 117 V HA 0.266 4.369 4.120 -0.027 0.000 0.275 117 V C 0.094 175.930 176.094 -0.430 0.000 1.036 117 V CA -0.624 61.130 62.300 -0.910 0.000 0.889 117 V CB 1.374 32.509 31.823 -1.147 0.000 0.985 117 V HN 0.686 nan 8.190 nan 0.000 0.459 118 T N 6.895 121.252 114.554 -0.328 0.000 2.723 118 T HA 0.356 4.690 4.350 -0.027 0.000 0.297 118 T C 1.483 176.200 174.700 0.028 0.000 0.925 118 T CA -0.122 61.938 62.100 -0.068 0.000 1.030 118 T CB 0.652 69.528 68.868 0.014 0.000 0.905 118 T HN 0.417 nan 8.240 nan 0.000 0.502 119 I N 1.657 122.313 120.570 0.144 0.000 2.179 119 I HA -0.112 4.042 4.170 -0.027 0.000 0.242 119 I C 0.544 176.947 176.117 0.477 0.000 1.088 119 I CA 1.366 62.776 61.300 0.183 0.000 1.357 119 I CB 0.018 38.058 38.000 0.067 0.000 1.051 119 I HN 0.551 nan 8.210 nan 0.000 0.409 120 Y N 0.230 120.780 120.300 0.417 0.000 2.376 120 Y HA 0.323 4.858 4.550 -0.027 0.000 0.326 120 Y C -0.193 175.944 175.900 0.395 0.000 0.970 120 Y CA -0.932 57.496 58.100 0.547 0.000 1.248 120 Y CB 0.506 39.392 38.460 0.711 0.000 1.117 120 Y HN 0.040 nan 8.280 nan 0.000 0.476 121 H N 6.047 125.017 119.070 -0.168 0.000 2.534 121 H HA 0.211 4.751 4.556 -0.027 0.000 0.250 121 H C -0.767 174.299 175.328 -0.438 0.000 1.256 121 H CA -0.094 55.727 56.048 -0.378 0.000 1.000 121 H CB 0.044 29.647 29.762 -0.265 0.000 1.801 121 H HN 0.840 nan 8.280 nan 0.000 0.569 122 W N -0.382 120.351 121.300 -0.945 0.000 0.880 122 W HA -0.203 4.441 4.660 -0.026 0.000 0.231 122 W C -0.399 176.131 176.519 0.019 0.000 0.964 122 W CA 0.551 57.579 57.345 -0.529 0.000 0.361 122 W CB -2.032 27.233 29.460 -0.325 0.000 1.967 122 W HN 0.541 nan 8.180 nan 0.000 1.083 123 D N 1.648 122.218 120.400 0.283 0.000 2.741 123 D HA 0.406 5.030 4.640 -0.027 0.000 0.233 123 D C 0.358 176.954 176.300 0.493 0.000 1.160 123 D CA -0.278 53.992 54.000 0.451 0.000 1.003 123 D CB -0.387 40.662 40.800 0.416 0.000 1.064 123 D HN 0.065 nan 8.370 nan 0.000 0.503 124 L N 1.127 122.715 121.223 0.608 0.000 2.514 124 L HA 0.200 4.524 4.340 -0.027 0.000 0.280 124 L C -2.314 174.563 176.870 0.012 0.000 1.223 124 L CA -1.153 53.905 54.840 0.364 0.000 0.864 124 L CB 0.174 42.394 42.059 0.268 0.000 1.118 124 L HN 0.025 nan 8.230 nan 0.000 0.494 125 P HA -0.058 nan 4.420 nan 0.000 0.264 125 P C 0.131 177.310 177.300 -0.202 0.000 1.193 125 P CA 0.251 63.165 63.100 -0.309 0.000 0.763 125 P CB 0.239 31.558 31.700 -0.635 0.000 0.810 126 F N 4.932 124.778 119.950 -0.174 0.000 2.154 126 F HA -0.275 4.236 4.527 -0.027 0.000 0.301 126 F C 2.104 177.787 175.800 -0.194 0.000 1.087 126 F CA 2.129 60.045 58.000 -0.139 0.000 1.274 126 F CB -0.724 38.230 39.000 -0.077 0.000 1.009 126 F HN 0.363 nan 8.300 nan 0.000 0.485 127 A N 0.208 122.874 122.820 -0.256 0.000 1.978 127 A HA -0.168 4.136 4.320 -0.027 0.000 0.220 127 A C 2.264 179.541 177.584 -0.511 0.000 1.170 127 A CA 1.940 53.765 52.037 -0.354 0.000 0.636 127 A CB -1.061 17.773 19.000 -0.276 0.000 0.810 127 A HN 0.511 nan 8.150 nan 0.000 0.448 128 L N -1.665 119.202 121.223 -0.594 0.000 2.270 128 L HA -0.090 4.234 4.340 -0.027 0.000 0.210 128 L C 2.672 179.257 176.870 -0.475 0.000 1.104 128 L CA 1.070 55.476 54.840 -0.723 0.000 0.804 128 L CB -0.390 41.150 42.059 -0.866 0.000 0.937 128 L HN 0.385 nan 8.230 nan 0.000 0.450 129 Q N 1.069 120.601 119.800 -0.446 0.000 2.124 129 Q HA -0.164 4.160 4.340 -0.027 0.000 0.202 129 Q C 2.146 177.921 176.000 -0.374 0.000 0.977 129 Q CA 1.684 57.275 55.803 -0.353 0.000 0.850 129 Q CB -0.372 28.152 28.738 -0.357 0.000 0.901 129 Q HN 0.460 nan 8.270 nan 0.000 0.429 130 L N -0.032 120.869 121.223 -0.537 0.000 2.187 130 L HA -0.174 4.150 4.340 -0.027 0.000 0.213 130 L C 1.534 178.269 176.870 -0.226 0.000 1.100 130 L CA 1.339 55.943 54.840 -0.393 0.000 0.765 130 L CB -0.301 41.514 42.059 -0.407 0.000 0.904 130 L HN 0.133 nan 8.230 nan 0.000 0.437 131 K N -0.280 119.988 120.400 -0.219 0.000 2.446 131 K HA 0.250 4.554 4.320 -0.027 0.000 0.203 131 K C 1.088 177.729 176.600 0.069 0.000 1.027 131 K CA 0.531 56.777 56.287 -0.068 0.000 1.166 131 K CB 0.721 33.155 32.500 -0.111 0.000 0.869 131 K HN 0.327 nan 8.250 nan 0.000 0.504 132 G N 0.798 109.596 108.800 -0.004 0.000 2.194 132 G HA2 -0.278 3.666 3.960 -0.027 0.000 0.236 132 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.236 132 G C 0.703 175.632 174.900 0.048 0.000 0.987 132 G CA 0.025 45.144 45.100 0.032 0.000 0.635 132 G HN 0.592 nan 8.290 nan 0.000 0.520 133 G N -0.252 108.575 108.800 0.045 0.000 2.651 133 G HA2 -0.370 3.574 3.960 -0.027 0.000 0.315 133 G HA3 -0.370 3.574 3.960 -0.027 0.000 0.315 133 G C 0.953 175.768 174.900 -0.142 0.000 1.258 133 G CA 1.273 46.327 45.100 -0.078 0.000 1.002 133 G HN 1.097 nan 8.290 nan 0.000 0.551 134 W N 1.402 122.722 121.300 0.033 0.000 2.699 134 W HA 0.374 5.018 4.660 -0.027 0.000 0.249 134 W C 2.892 179.312 176.519 -0.164 0.000 1.280 134 W CA 1.123 58.408 57.345 -0.100 0.000 1.345 134 W CB -0.210 29.147 29.460 -0.171 0.000 1.128 134 W HN 0.709 nan 8.180 nan 0.000 0.642 135 A N -0.030 122.805 122.820 0.025 0.000 2.066 135 A HA -0.099 4.205 4.320 -0.027 0.000 0.218 135 A C 1.095 178.672 177.584 -0.012 0.000 1.157 135 A CA 0.720 52.749 52.037 -0.014 0.000 0.670 135 A CB -0.461 18.539 19.000 -0.000 0.000 0.804 135 A HN 0.104 nan 8.150 nan 0.000 0.453 136 N N 0.022 118.691 118.700 -0.051 0.000 2.419 136 N HA 0.187 4.911 4.740 -0.027 0.000 0.264 136 N C 0.774 176.142 175.510 -0.237 0.000 1.031 136 N CA -0.297 52.682 53.050 -0.118 0.000 0.951 136 N CB 0.686 39.117 38.487 -0.095 0.000 1.101 136 N HN 0.251 nan 8.380 nan 0.000 0.488 137 R N 2.087 122.493 120.500 -0.157 0.000 2.170 137 R HA -0.142 4.182 4.340 -0.027 0.000 0.242 137 R C 0.799 176.907 176.300 -0.319 0.000 1.145 137 R CA 1.516 57.524 56.100 -0.154 0.000 0.984 137 R CB 0.152 30.411 30.300 -0.069 0.000 0.869 137 R HN 0.706 nan 8.270 nan 0.000 0.455 138 E N 0.334 120.233 120.200 -0.501 0.000 2.409 138 E HA -0.180 4.154 4.350 -0.027 0.000 0.198 138 E C 1.777 177.510 176.600 -1.446 0.000 1.024 138 E CA 0.505 56.434 56.400 -0.785 0.000 0.861 138 E CB -0.185 29.135 29.700 -0.634 0.000 0.788 138 E HN 0.390 nan 8.360 nan 0.000 0.521 139 I N 1.035 120.782 120.570 -1.371 0.000 2.530 139 I HA -0.269 3.885 4.170 -0.027 0.000 0.257 139 I C 2.215 178.137 176.117 -0.325 0.000 1.179 139 I CA 0.754 61.463 61.300 -0.984 0.000 1.440 139 I CB 0.044 37.669 38.000 -0.625 0.000 1.087 139 I HN 0.049 nan 8.210 nan 0.000 0.440 140 A N -0.190 122.479 122.820 -0.252 0.000 1.930 140 A HA -0.256 4.048 4.320 -0.027 0.000 0.217 140 A C 2.010 179.602 177.584 0.013 0.000 1.175 140 A CA 2.047 54.067 52.037 -0.028 0.000 0.627 140 A CB -0.656 18.320 19.000 -0.040 0.000 0.815 140 A HN 0.492 nan 8.150 nan 0.000 0.443 141 D N -1.214 119.116 120.400 -0.116 0.000 2.103 141 D HA -0.137 4.487 4.640 -0.027 0.000 0.199 141 D C 1.805 178.209 176.300 0.174 0.000 0.978 141 D CA 1.127 55.123 54.000 -0.007 0.000 0.829 141 D CB -0.207 40.562 40.800 -0.052 0.000 0.981 141 D HN 0.578 nan 8.370 nan 0.000 0.464 142 W N 0.186 121.571 121.300 0.143 0.000 2.338 142 W HA -0.104 4.540 4.660 -0.027 0.000 0.304 142 W C 2.232 178.947 176.519 0.328 0.000 1.212 142 W CA 0.072 57.559 57.345 0.236 0.000 1.264 142 W CB -1.716 27.886 29.460 0.236 0.000 1.142 142 W HN 0.022 nan 8.180 nan 0.000 0.512 143 F N 1.180 121.334 119.950 0.340 0.000 2.146 143 F HA -0.003 4.508 4.527 -0.027 0.000 0.298 143 F C 2.398 178.183 175.800 -0.026 0.000 1.096 143 F CA 1.938 60.005 58.000 0.112 0.000 1.275 143 F CB -0.750 38.338 39.000 0.146 0.000 1.008 143 F HN -0.158 nan 8.300 nan 0.000 0.480 144 A N -0.053 122.807 122.820 0.066 0.000 1.908 144 A HA -0.264 4.040 4.320 -0.027 0.000 0.218 144 A C 2.267 179.767 177.584 -0.140 0.000 1.181 144 A CA 1.927 53.928 52.037 -0.060 0.000 0.627 144 A CB -1.029 17.990 19.000 0.031 0.000 0.818 144 A HN 0.569 nan 8.150 nan 0.000 0.445 145 E N -1.635 118.552 120.200 -0.021 0.000 2.072 145 E HA -0.236 4.098 4.350 -0.027 0.000 0.191 145 E C 1.905 178.446 176.600 -0.099 0.000 0.985 145 E CA 1.400 57.792 56.400 -0.014 0.000 0.801 145 E CB -0.401 29.359 29.700 0.101 0.000 0.750 145 E HN 0.660 nan 8.360 nan 0.000 0.452 146 Y N 2.226 122.341 120.300 -0.308 0.000 2.070 146 Y HA -0.271 4.263 4.550 -0.027 0.000 0.280 146 Y C 2.612 178.081 175.900 -0.718 0.000 1.148 146 Y CA 2.367 60.133 58.100 -0.556 0.000 1.125 146 Y CB -0.976 36.836 38.460 -1.081 0.000 0.975 146 Y HN 0.191 nan 8.280 nan 0.000 0.492 147 S N 0.655 115.640 115.700 -1.191 0.000 2.370 147 S HA -0.298 4.156 4.470 -0.027 0.000 0.226 147 S C 2.253 176.016 174.600 -1.395 0.000 1.033 147 S CA 1.403 58.673 58.200 -1.550 0.000 1.011 147 S CB -0.859 61.505 63.200 -1.394 0.000 0.852 147 S HN 0.605 nan 8.310 nan 0.000 0.457 148 R N 0.945 121.024 120.500 -0.703 0.000 2.096 148 R HA -0.100 4.224 4.340 -0.027 0.000 0.240 148 R C 2.162 178.248 176.300 -0.355 0.000 1.139 148 R CA 1.921 57.811 56.100 -0.350 0.000 0.952 148 R CB -0.755 29.446 30.300 -0.165 0.000 0.854 148 R HN 0.410 nan 8.270 nan 0.000 0.436 149 V N 1.496 121.192 119.914 -0.363 0.000 2.287 149 V HA -0.273 3.831 4.120 -0.027 0.000 0.248 149 V C 2.422 178.266 176.094 -0.415 0.000 1.053 149 V CA 1.819 63.946 62.300 -0.289 0.000 1.027 149 V CB -0.405 31.313 31.823 -0.175 0.000 0.646 149 V HN 0.361 nan 8.190 nan 0.000 0.447 150 L N -1.415 119.462 121.223 -0.576 0.000 2.046 150 L HA -0.151 4.173 4.340 -0.027 0.000 0.208 150 L C 2.522 179.200 176.870 -0.320 0.000 1.077 150 L CA 1.555 56.091 54.840 -0.507 0.000 0.747 150 L CB -0.709 41.063 42.059 -0.479 0.000 0.896 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 F N 0.652 120.318 119.950 -0.473 0.000 2.134 151 F HA -0.165 4.346 4.527 -0.027 0.000 0.299 151 F C 2.583 178.233 175.800 -0.250 0.000 1.097 151 F CA 0.942 58.656 58.000 -0.476 0.000 1.264 151 F CB -0.881 37.815 39.000 -0.507 0.000 1.001 151 F HN 0.123 nan 8.300 nan 0.000 0.479 152 E N -0.393 119.763 120.200 -0.073 0.000 2.204 152 E HA -0.148 4.186 4.350 -0.027 0.000 0.194 152 E C 1.793 178.333 176.600 -0.100 0.000 0.989 152 E CA 0.779 57.129 56.400 -0.083 0.000 0.824 152 E CB -0.134 29.507 29.700 -0.098 0.000 0.756 152 E HN 0.420 nan 8.360 nan 0.000 0.477 153 N N -0.700 117.862 118.700 -0.231 0.000 2.432 153 N HA 0.010 4.734 4.740 -0.027 0.000 0.174 153 N C 0.819 176.269 175.510 -0.101 0.000 1.037 153 N CA 0.672 53.526 53.050 -0.327 0.000 0.892 153 N CB 0.372 38.405 38.487 -0.756 0.000 1.049 153 N HN 0.098 nan 8.380 nan 0.000 0.442 154 F N -0.346 119.745 119.950 0.235 0.000 2.724 154 F HA 0.388 4.899 4.527 -0.026 0.000 0.306 154 F C 2.193 178.229 175.800 0.395 0.000 1.100 154 F CA -0.497 57.689 58.000 0.311 0.000 1.255 154 F CB -0.615 38.618 39.000 0.388 0.000 1.072 154 F HN -0.113 nan 8.300 nan 0.000 0.589 155 G N 0.640 109.755 108.800 0.525 0.000 2.534 155 G HA2 -0.190 3.754 3.960 -0.027 0.000 0.217 155 G HA3 -0.190 3.754 3.960 -0.027 0.000 0.217 155 G C 1.364 176.425 174.900 0.268 0.000 1.128 155 G CA 0.985 46.370 45.100 0.475 0.000 0.784 155 G HN 0.397 nan 8.290 nan 0.000 0.542 156 D N 0.618 121.138 120.400 0.201 0.000 2.219 156 D HA -0.081 4.543 4.640 -0.027 0.000 0.205 156 D C 2.161 178.545 176.300 0.141 0.000 0.970 156 D CA 0.697 54.775 54.000 0.129 0.000 0.851 156 D CB -0.180 40.682 40.800 0.104 0.000 0.943 156 D HN 0.367 nan 8.370 nan 0.000 0.488 157 R N -0.358 120.256 120.500 0.190 0.000 2.276 157 R HA 0.254 4.578 4.340 -0.027 0.000 0.195 157 R C 0.199 176.577 176.300 0.129 0.000 0.908 157 R CA -0.073 56.114 56.100 0.146 0.000 1.083 157 R CB 1.125 31.508 30.300 0.138 0.000 1.182 157 R HN -0.049 nan 8.270 nan 0.000 0.608 158 V N 2.635 122.655 119.914 0.178 0.000 2.432 158 V HA 0.159 4.263 4.120 -0.027 0.000 0.275 158 V C 0.543 176.751 176.094 0.191 0.000 1.043 158 V CA 0.074 62.375 62.300 0.002 0.000 0.925 158 V CB 1.608 33.212 31.823 -0.364 0.000 0.985 158 V HN 0.163 nan 8.190 nan 0.000 0.466 159 K N 2.438 122.853 120.400 0.025 0.000 2.438 159 K HA 0.299 4.603 4.320 -0.027 0.000 0.206 159 K C -0.123 176.539 176.600 0.103 0.000 1.081 159 K CA -0.016 56.389 56.287 0.197 0.000 1.053 159 K CB 0.627 33.188 32.500 0.102 0.000 0.908 159 K HN 0.532 nan 8.250 nan 0.000 0.556 160 N N 0.386 118.885 118.700 -0.335 0.000 2.483 160 N HA 0.229 4.953 4.740 -0.027 0.000 0.267 160 N C -1.267 173.857 175.510 -0.643 0.000 0.998 160 N CA -0.269 52.408 53.050 -0.623 0.000 0.918 160 N CB 1.073 38.608 38.487 -1.587 0.000 1.215 160 N HN -0.078 nan 8.380 nan 0.000 0.500 161 W N 2.058 123.227 121.300 -0.218 0.000 2.936 161 W HA 0.613 5.258 4.660 -0.026 0.000 0.338 161 W C -0.235 176.213 176.519 -0.119 0.000 1.121 161 W CA -0.525 56.718 57.345 -0.169 0.000 1.209 161 W CB 1.550 30.870 29.460 -0.233 0.000 1.420 161 W HN 0.163 nan 8.180 nan 0.000 0.516 162 I N 2.180 122.841 120.570 0.151 0.000 2.499 162 I HA 0.170 4.324 4.170 -0.027 0.000 0.288 162 I C 1.147 177.323 176.117 0.098 0.000 1.048 162 I CA -0.521 60.804 61.300 0.043 0.000 1.062 162 I CB 2.414 40.435 38.000 0.034 0.000 1.238 162 I HN 0.645 nan 8.210 nan 0.000 0.426 163 T N 4.358 118.962 114.554 0.084 0.000 2.698 163 T HA 0.130 4.464 4.350 -0.027 0.000 0.260 163 T C 0.575 175.444 174.700 0.282 0.000 1.044 163 T CA 0.808 63.068 62.100 0.268 0.000 1.149 163 T CB -0.015 69.064 68.868 0.351 0.000 0.864 163 T HN 0.350 nan 8.240 nan 0.000 0.419 164 L N 1.594 122.848 121.223 0.052 0.000 2.386 164 L HA 0.521 4.845 4.340 -0.027 0.000 0.271 164 L C -0.778 176.015 176.870 -0.128 0.000 0.993 164 L CA -1.067 53.775 54.840 0.002 0.000 0.819 164 L CB 1.811 43.747 42.059 -0.205 0.000 1.294 164 L HN 0.103 nan 8.230 nan 0.000 0.414 165 N N 2.653 121.306 118.700 -0.078 0.000 2.402 165 N HA 0.109 4.833 4.740 -0.027 0.000 0.252 165 N C -0.641 174.846 175.510 -0.038 0.000 1.118 165 N CA 0.076 52.988 53.050 -0.231 0.000 0.945 165 N CB 0.234 38.284 38.487 -0.728 0.000 1.147 165 N HN 0.575 nan 8.380 nan 0.000 0.495 166 E N 1.885 122.005 120.200 -0.133 0.000 2.252 166 E HA -0.167 4.167 4.350 -0.027 0.000 0.199 166 E C -1.796 174.743 176.600 -0.101 0.000 1.352 166 E CA 0.077 56.468 56.400 -0.016 0.000 0.682 166 E CB -0.567 29.238 29.700 0.175 0.000 1.142 166 E HN 0.660 nan 8.360 nan 0.000 0.367 167 P HA -0.215 nan 4.420 nan 0.000 0.219 167 P C 1.296 178.469 177.300 -0.211 0.000 1.146 167 P CA 1.185 64.005 63.100 -0.466 0.000 0.808 167 P CB -0.066 31.128 31.700 -0.842 0.000 0.779 168 W N 1.131 122.333 121.300 -0.164 0.000 2.335 168 W HA -0.205 4.439 4.660 -0.026 0.000 0.311 168 W C 2.072 178.440 176.519 -0.252 0.000 1.213 168 W CA 1.552 58.879 57.345 -0.030 0.000 1.274 168 W CB -0.900 28.560 29.460 -0.001 0.000 1.148 168 W HN -0.292 nan 8.180 nan 0.000 0.498 169 V N -0.067 119.801 119.914 -0.076 0.000 2.307 169 V HA -0.311 3.793 4.120 -0.027 0.000 0.245 169 V C 2.139 177.837 176.094 -0.660 0.000 1.045 169 V CA 1.790 63.861 62.300 -0.382 0.000 1.024 169 V CB -1.323 30.323 31.823 -0.295 0.000 0.651 169 V HN 0.123 nan 8.190 nan 0.000 0.449 170 V N 0.411 119.948 119.914 -0.628 0.000 2.252 170 V HA -0.327 3.777 4.120 -0.027 0.000 0.249 170 V C 2.667 178.531 176.094 -0.383 0.000 1.056 170 V CA 2.439 64.393 62.300 -0.577 0.000 1.022 170 V CB -1.174 30.340 31.823 -0.515 0.000 0.641 170 V HN 0.574 nan 8.190 nan 0.000 0.445 171 A N -0.204 122.356 122.820 -0.433 0.000 1.840 171 A HA -0.087 4.217 4.320 -0.027 0.000 0.214 171 A C 2.096 179.374 177.584 -0.510 0.000 1.198 171 A CA 1.739 53.539 52.037 -0.394 0.000 0.608 171 A CB -0.448 18.284 19.000 -0.446 0.000 0.839 171 A HN 0.385 nan 8.150 nan 0.000 0.443 172 I N -0.107 119.908 120.570 -0.925 0.000 2.333 172 I HA -0.086 4.068 4.170 -0.027 0.000 0.246 172 I C 2.456 177.894 176.117 -1.132 0.000 1.106 172 I CA 0.974 61.565 61.300 -1.180 0.000 1.411 172 I CB -1.269 35.607 38.000 -1.872 0.000 1.082 172 I HN 0.115 nan 8.210 nan 0.000 0.420 173 V N 1.129 120.430 119.914 -1.022 0.000 2.548 173 V HA -0.059 4.045 4.120 -0.027 0.000 0.249 173 V C 2.542 178.329 176.094 -0.512 0.000 1.055 173 V CA 1.766 63.642 62.300 -0.706 0.000 1.065 173 V CB -1.280 30.113 31.823 -0.717 0.000 0.681 173 V HN 0.483 nan 8.190 nan 0.000 0.462 174 G N -1.202 107.289 108.800 -0.516 0.000 2.494 174 G HA2 -0.124 3.820 3.960 -0.027 0.000 0.216 174 G HA3 -0.124 3.820 3.960 -0.027 0.000 0.216 174 G C 1.154 175.673 174.900 -0.635 0.000 1.140 174 G CA 0.618 45.385 45.100 -0.555 0.000 0.801 174 G HN 0.667 nan 8.290 nan 0.000 0.536 175 H N -2.180 116.689 119.070 -0.335 0.000 3.440 175 H HA 0.332 4.872 4.556 -0.027 0.000 0.259 175 H C 1.548 176.734 175.328 -0.238 0.000 1.120 175 H CA -0.280 55.624 56.048 -0.241 0.000 1.191 175 H CB 0.720 30.356 29.762 -0.210 0.000 1.537 175 H HN 0.226 nan 8.280 nan 0.000 0.547 176 L N -0.711 120.365 121.223 -0.246 0.000 2.347 176 L HA 0.116 4.440 4.340 -0.027 0.000 0.196 176 L C 1.049 177.914 176.870 -0.008 0.000 1.072 176 L CA 1.233 55.956 54.840 -0.195 0.000 0.817 176 L CB -0.271 41.581 42.059 -0.345 0.000 1.029 176 L HN 0.062 nan 8.230 nan 0.000 0.478 177 Y N 0.838 121.055 120.300 -0.138 0.000 2.457 177 Y HA 0.359 4.893 4.550 -0.027 0.000 0.292 177 Y C 2.047 177.902 175.900 -0.075 0.000 1.125 177 Y CA 0.004 58.047 58.100 -0.095 0.000 1.254 177 Y CB -1.083 37.304 38.460 -0.122 0.000 1.012 177 Y HN 0.320 nan 8.280 nan 0.000 0.555 178 G N -0.389 108.424 108.800 0.022 0.000 2.166 178 G HA2 -0.301 3.643 3.960 -0.027 0.000 0.260 178 G HA3 -0.301 3.643 3.960 -0.027 0.000 0.260 178 G C 1.071 176.025 174.900 0.090 0.000 0.986 178 G CA 0.640 45.745 45.100 0.008 0.000 0.683 178 G HN 0.305 nan 8.290 nan 0.000 0.527 179 V N -0.547 119.410 119.914 0.072 0.000 2.878 179 V HA 0.148 4.252 4.120 -0.027 0.000 0.250 179 V C 1.306 177.585 176.094 0.309 0.000 1.075 179 V CA 1.517 63.935 62.300 0.196 0.000 1.096 179 V CB -0.185 31.702 31.823 0.106 0.000 0.724 179 V HN 0.649 nan 8.190 nan 0.000 0.467 180 H N -1.213 117.714 119.070 -0.238 0.000 2.616 180 H HA 0.651 5.191 4.556 -0.027 0.000 0.353 180 H C 0.238 174.685 175.328 -1.469 0.000 1.170 180 H CA -0.627 55.054 56.048 -0.612 0.000 1.212 180 H CB 1.600 31.152 29.762 -0.350 0.000 1.653 180 H HN 0.338 nan 8.280 nan 0.000 0.537 181 A N 2.479 123.975 122.820 -2.205 0.000 2.531 181 A HA 0.027 4.331 4.320 -0.027 0.000 0.236 181 A C -1.626 175.437 177.584 -0.869 0.000 1.062 181 A CA -0.851 50.126 52.037 -1.767 0.000 0.760 181 A CB -0.141 17.860 19.000 -1.665 0.000 0.995 181 A HN 0.604 nan 8.150 nan 0.000 0.501 182 P HA 0.122 nan 4.420 nan 0.000 0.255 182 P C 0.705 177.800 177.300 -0.343 0.000 1.301 182 P CA 0.905 63.735 63.100 -0.451 0.000 0.817 182 P CB -0.053 31.502 31.700 -0.242 0.000 1.259 183 G N 0.275 108.784 108.800 -0.484 0.000 2.212 183 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.255 183 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.255 183 G C -0.078 174.795 174.900 -0.045 0.000 1.062 183 G CA -0.128 44.907 45.100 -0.109 0.000 0.815 183 G HN 0.271 nan 8.290 nan 0.000 0.497 184 M N -0.788 118.725 119.600 -0.144 0.000 2.528 184 M HA 0.595 5.059 4.480 -0.027 0.000 0.318 184 M C 0.799 177.078 176.300 -0.034 0.000 1.195 184 M CA -0.532 54.733 55.300 -0.057 0.000 1.000 184 M CB 1.581 34.161 32.600 -0.033 0.000 1.615 184 M HN 0.120 nan 8.290 nan 0.000 0.469 185 R N 1.550 122.053 120.500 0.005 0.000 2.547 185 R HA 0.317 4.641 4.340 -0.027 0.000 0.280 185 R C -1.527 174.786 176.300 0.022 0.000 1.630 185 R CA -0.448 55.662 56.100 0.017 0.000 1.470 185 R CB 0.658 30.981 30.300 0.039 0.000 1.178 185 R HN 0.536 nan 8.270 nan 0.000 0.591 186 D N 2.670 123.079 120.400 0.016 0.000 2.890 186 D HA 0.111 4.735 4.640 -0.027 0.000 0.233 186 D C 0.128 176.431 176.300 0.005 0.000 1.306 186 D CA -0.522 53.499 54.000 0.035 0.000 0.929 186 D CB 1.853 42.685 40.800 0.054 0.000 1.512 186 D HN 0.355 nan 8.370 nan 0.000 0.568 187 I N 3.576 124.125 120.570 -0.035 0.000 2.617 187 I HA -0.152 4.002 4.170 -0.027 0.000 0.256 187 I C 0.935 176.937 176.117 -0.193 0.000 1.167 187 I CA 0.627 61.791 61.300 -0.227 0.000 1.469 187 I CB 0.180 37.840 38.000 -0.565 0.000 1.098 187 I HN 0.391 nan 8.210 nan 0.000 0.436 188 Y N -0.272 119.954 120.300 -0.123 0.000 2.184 188 Y HA -0.161 4.373 4.550 -0.027 0.000 0.290 188 Y C 2.460 178.366 175.900 0.010 0.000 1.129 188 Y CA 1.381 59.487 58.100 0.010 0.000 1.144 188 Y CB -0.886 37.590 38.460 0.027 0.000 0.995 188 Y HN -0.079 nan 8.280 nan 0.000 0.513 189 V N -0.125 119.869 119.914 0.133 0.000 2.343 189 V HA -0.336 3.768 4.120 -0.027 0.000 0.247 189 V C 2.525 178.562 176.094 -0.096 0.000 1.051 189 V CA 1.727 64.044 62.300 0.029 0.000 1.036 189 V CB -1.364 30.483 31.823 0.039 0.000 0.654 189 V HN 0.463 nan 8.190 nan 0.000 0.451 190 A N -0.509 122.232 122.820 -0.131 0.000 1.908 190 A HA -0.228 4.076 4.320 -0.027 0.000 0.218 190 A C 2.025 179.362 177.584 -0.412 0.000 1.181 190 A CA 2.094 53.942 52.037 -0.316 0.000 0.627 190 A CB -0.737 18.033 19.000 -0.384 0.000 0.818 190 A HN 0.494 nan 8.150 nan 0.000 0.445 191 F N -0.568 119.281 119.950 -0.169 0.000 2.293 191 F HA 0.007 4.518 4.527 -0.027 0.000 0.297 191 F C 2.495 178.232 175.800 -0.105 0.000 1.089 191 F CA 1.272 59.175 58.000 -0.161 0.000 1.377 191 F CB -0.188 38.695 39.000 -0.195 0.000 1.051 191 F HN 0.084 nan 8.300 nan 0.000 0.511 192 R N -0.007 120.535 120.500 0.070 0.000 2.096 192 R HA -0.113 4.211 4.340 -0.027 0.000 0.235 192 R C 2.453 178.780 176.300 0.046 0.000 1.127 192 R CA 1.144 57.292 56.100 0.079 0.000 0.968 192 R CB -0.695 29.645 30.300 0.067 0.000 0.861 192 R HN 0.253 nan 8.270 nan 0.000 0.440 193 A N 0.649 123.410 122.820 -0.098 0.000 1.908 193 A HA -0.145 4.159 4.320 -0.027 0.000 0.218 193 A C 2.326 179.860 177.584 -0.085 0.000 1.181 193 A CA 1.541 53.488 52.037 -0.149 0.000 0.627 193 A CB -0.690 18.034 19.000 -0.460 0.000 0.818 193 A HN 0.121 nan 8.150 nan 0.000 0.445 194 V N -0.467 119.388 119.914 -0.097 0.000 2.252 194 V HA -0.347 3.757 4.120 -0.027 0.000 0.249 194 V C 2.511 178.742 176.094 0.228 0.000 1.056 194 V CA 2.748 65.081 62.300 0.055 0.000 1.022 194 V CB -0.974 30.808 31.823 -0.069 0.000 0.641 194 V HN 0.845 nan 8.190 nan 0.000 0.445 195 H N 0.398 119.551 119.070 0.139 0.000 2.357 195 H HA -0.070 4.470 4.556 -0.027 0.000 0.301 195 H C 2.218 177.649 175.328 0.172 0.000 1.082 195 H CA 1.852 58.041 56.048 0.234 0.000 1.342 195 H CB -0.064 29.832 29.762 0.224 0.000 1.389 195 H HN 0.357 nan 8.280 nan 0.000 0.511 196 N N 0.147 118.928 118.700 0.135 0.000 2.244 196 N HA -0.104 4.620 4.740 -0.027 0.000 0.183 196 N C 2.037 177.614 175.510 0.112 0.000 1.016 196 N CA 0.804 53.910 53.050 0.093 0.000 0.866 196 N CB -0.191 38.381 38.487 0.142 0.000 0.980 196 N HN 0.362 nan 8.380 nan 0.000 0.430 197 L N 0.696 121.946 121.223 0.045 0.000 2.012 197 L HA -0.147 4.176 4.340 -0.027 0.000 0.210 197 L C 2.267 179.105 176.870 -0.054 0.000 1.073 197 L CA 0.991 55.730 54.840 -0.169 0.000 0.748 197 L CB -0.395 41.447 42.059 -0.361 0.000 0.891 197 L HN 0.125 nan 8.230 nan 0.000 0.431 198 L N -0.988 120.270 121.223 0.058 0.000 2.056 198 L HA -0.193 4.131 4.340 -0.027 0.000 0.207 198 L C 2.848 179.753 176.870 0.060 0.000 1.078 198 L CA 1.196 56.095 54.840 0.100 0.000 0.749 198 L CB -0.397 41.722 42.059 0.100 0.000 0.901 198 L HN 0.191 nan 8.230 nan 0.000 0.433 199 R N -0.248 120.222 120.500 -0.048 0.000 2.081 199 R HA -0.160 4.164 4.340 -0.027 0.000 0.235 199 R C 2.394 178.708 176.300 0.023 0.000 1.131 199 R CA 1.421 57.493 56.100 -0.047 0.000 0.960 199 R CB -0.523 29.721 30.300 -0.094 0.000 0.856 199 R HN 0.358 nan 8.270 nan 0.000 0.436 200 A N 0.636 123.487 122.820 0.052 0.000 1.873 200 A HA -0.235 4.069 4.320 -0.027 0.000 0.215 200 A C 1.972 179.638 177.584 0.138 0.000 1.186 200 A CA 1.836 53.935 52.037 0.102 0.000 0.616 200 A CB -0.811 18.223 19.000 0.057 0.000 0.823 200 A HN 0.524 nan 8.150 nan 0.000 0.442 201 H N 0.234 119.270 119.070 -0.057 0.000 2.319 201 H HA -0.082 4.458 4.556 -0.027 0.000 0.297 201 H C 2.030 177.393 175.328 0.058 0.000 1.097 201 H CA 2.519 58.569 56.048 0.004 0.000 1.285 201 H CB -0.359 29.355 29.762 -0.081 0.000 1.368 201 H HN 0.364 nan 8.280 nan 0.000 0.495 202 A N 1.142 123.824 122.820 -0.230 0.000 1.898 202 A HA -0.122 4.182 4.320 -0.027 0.000 0.216 202 A C 2.449 179.943 177.584 -0.150 0.000 1.181 202 A CA 1.330 53.207 52.037 -0.267 0.000 0.620 202 A CB -0.395 18.572 19.000 -0.055 0.000 0.819 202 A HN 0.376 nan 8.150 nan 0.000 0.442 203 R N -0.292 120.186 120.500 -0.037 0.000 2.091 203 R HA -0.132 4.192 4.340 -0.027 0.000 0.238 203 R C 2.407 178.724 176.300 0.029 0.000 1.136 203 R CA 1.489 57.596 56.100 0.012 0.000 0.959 203 R CB -1.053 29.282 30.300 0.058 0.000 0.856 203 R HN 0.539 nan 8.270 nan 0.000 0.437 204 A N 0.424 123.291 122.820 0.078 0.000 1.930 204 A HA -0.093 4.211 4.320 -0.027 0.000 0.217 204 A C 2.484 180.117 177.584 0.082 0.000 1.175 204 A CA 1.410 53.502 52.037 0.093 0.000 0.627 204 A CB -0.472 18.634 19.000 0.175 0.000 0.815 204 A HN 0.110 nan 8.150 nan 0.000 0.443 205 V N 0.155 120.006 119.914 -0.104 0.000 2.295 205 V HA -0.237 3.867 4.120 -0.027 0.000 0.246 205 V C 2.686 178.760 176.094 -0.033 0.000 1.049 205 V CA 2.269 64.484 62.300 -0.141 0.000 1.024 205 V CB -0.841 30.808 31.823 -0.289 0.000 0.648 205 V HN 0.645 nan 8.190 nan 0.000 0.447 206 K N -0.239 120.132 120.400 -0.048 0.000 2.074 206 K HA -0.181 4.123 4.320 -0.027 0.000 0.209 206 K C 2.031 178.621 176.600 -0.016 0.000 1.048 206 K CA 1.886 58.155 56.287 -0.030 0.000 0.926 206 K CB -0.739 31.742 32.500 -0.032 0.000 0.713 206 K HN 0.451 nan 8.250 nan 0.000 0.444 207 V N 0.055 119.983 119.914 0.024 0.000 2.515 207 V HA -0.041 4.063 4.120 -0.027 0.000 0.250 207 V C 2.060 178.138 176.094 -0.026 0.000 1.058 207 V CA 2.015 64.337 62.300 0.036 0.000 1.064 207 V CB -0.749 31.138 31.823 0.106 0.000 0.675 207 V HN 0.575 nan 8.190 nan 0.000 0.461 208 F N 1.250 121.024 119.950 -0.294 0.000 2.186 208 F HA -0.083 4.428 4.527 -0.027 0.000 0.299 208 F C 2.475 177.978 175.800 -0.495 0.000 1.090 208 F CA 1.296 58.806 58.000 -0.816 0.000 1.307 208 F CB -0.121 38.278 39.000 -1.002 0.000 1.019 208 F HN -0.035 nan 8.300 nan 0.000 0.489 209 R N 0.884 121.261 120.500 -0.205 0.000 2.189 209 R HA -0.100 4.224 4.340 -0.027 0.000 0.223 209 R C 1.802 177.951 176.300 -0.251 0.000 1.092 209 R CA 1.273 57.242 56.100 -0.217 0.000 0.989 209 R CB -0.884 29.365 30.300 -0.084 0.000 0.876 209 R HN 0.502 nan 8.270 nan 0.000 0.457 210 E N -0.596 119.469 120.200 -0.224 0.000 2.318 210 E HA -0.039 4.295 4.350 -0.027 0.000 0.193 210 E C 1.119 177.588 176.600 -0.217 0.000 0.998 210 E CA 1.345 57.639 56.400 -0.176 0.000 0.859 210 E CB 0.374 30.009 29.700 -0.109 0.000 0.812 210 E HN 0.427 nan 8.360 nan 0.000 0.492 211 T N -3.170 111.183 114.554 -0.336 0.000 2.966 211 T HA 0.200 4.534 4.350 -0.027 0.000 0.254 211 T C 0.413 174.866 174.700 -0.413 0.000 0.961 211 T CA -0.318 61.602 62.100 -0.300 0.000 0.915 211 T CB 0.510 69.268 68.868 -0.185 0.000 1.186 211 T HN -0.158 nan 8.240 nan 0.000 0.505 212 V N 1.989 121.468 119.914 -0.724 0.000 2.444 212 V HA 0.776 4.880 4.120 -0.027 0.000 0.294 212 V C 0.047 175.792 176.094 -0.582 0.000 1.022 212 V CA -1.153 60.720 62.300 -0.712 0.000 0.850 212 V CB 1.047 32.206 31.823 -1.107 0.000 0.992 212 V HN 0.615 nan 8.190 nan 0.000 0.426 213 K N 1.198 121.417 120.400 -0.301 0.000 2.201 213 K HA 0.567 4.871 4.320 -0.027 0.000 0.278 213 K C 0.707 177.236 176.600 -0.119 0.000 1.027 213 K CA 0.286 56.458 56.287 -0.191 0.000 0.909 213 K CB 0.084 nan 32.500 nan 0.000 1.062 213 K HN 1.803 nan 8.250 nan 0.000 0.465 214 D N -0.059 120.292 120.400 -0.081 0.000 2.945 214 D HA -0.068 4.556 4.640 -0.027 0.000 0.225 214 D C 0.679 177.003 176.300 0.039 0.000 1.158 214 D CA 1.533 55.529 54.000 -0.008 0.000 0.805 214 D CB -1.645 nan 40.800 nan 0.000 1.098 214 D HN 1.551 nan 8.370 nan 0.000 0.426 215 G N -1.740 107.073 108.800 0.022 0.000 2.437 215 G HA2 0.904 4.848 3.960 -0.027 0.000 0.319 215 G HA3 0.904 4.848 3.960 -0.027 0.000 0.319 215 G C -0.021 175.139 174.900 0.433 0.000 1.158 215 G CA 0.652 45.914 45.100 0.270 0.000 0.899 215 G HN 1.348 nan 8.290 nan 0.000 0.502 216 K N 0.455 121.120 120.400 0.441 0.000 2.292 216 K HA 0.754 5.058 4.320 -0.027 0.000 0.257 216 K C -0.980 175.722 176.600 0.170 0.000 0.940 216 K CA -0.781 55.705 56.287 0.332 0.000 0.811 216 K CB 1.833 34.509 32.500 0.294 0.000 1.120 216 K HN 0.704 nan 8.250 nan 0.000 0.428 217 I N 1.436 121.943 120.570 -0.104 0.000 2.608 217 I HA 0.797 4.951 4.170 -0.027 0.000 0.295 217 I C 0.267 176.007 176.117 -0.628 0.000 1.049 217 I CA -0.400 60.606 61.300 -0.490 0.000 1.063 217 I CB 2.246 39.555 38.000 -1.152 0.000 1.248 217 I HN 0.835 nan 8.210 nan 0.000 0.424 218 G N 6.450 114.639 108.800 -1.017 0.000 2.911 218 G HA2 0.663 4.607 3.960 -0.027 0.000 0.299 218 G HA3 0.663 4.607 3.960 -0.027 0.000 0.299 218 G C -1.901 172.624 174.900 -0.624 0.000 1.283 218 G CA -0.575 43.775 45.100 -1.250 0.000 0.805 218 G HN 0.680 nan 8.290 nan 0.000 0.548 219 I N -0.895 119.337 120.570 -0.564 0.000 2.841 219 I HA 0.594 4.748 4.170 -0.027 0.000 0.298 219 I C -1.560 174.117 176.117 -0.733 0.000 1.304 219 I CA -0.888 60.083 61.300 -0.549 0.000 1.019 219 I CB 2.249 39.863 38.000 -0.643 0.000 1.282 219 I HN 0.367 nan 8.210 nan 0.000 0.432 220 V N 6.732 126.167 119.914 -0.797 0.000 2.448 220 V HA 0.535 4.639 4.120 -0.027 0.000 0.295 220 V C -0.995 174.608 176.094 -0.818 0.000 1.025 220 V CA -0.320 61.611 62.300 -0.616 0.000 0.859 220 V CB 1.555 33.214 31.823 -0.273 0.000 0.988 220 V HN 0.437 nan 8.190 nan 0.000 0.431 221 F N 3.918 123.882 119.950 0.023 0.000 2.520 221 F HA 0.492 5.003 4.527 -0.027 0.000 0.322 221 F C 0.603 176.473 175.800 0.115 0.000 1.103 221 F CA -1.215 56.814 58.000 0.049 0.000 0.926 221 F CB 1.357 40.442 39.000 0.141 0.000 1.154 221 F HN 0.557 nan 8.300 nan 0.000 0.453 222 N N 2.685 121.552 118.700 0.278 0.000 2.508 222 N HA 0.235 4.959 4.740 -0.027 0.000 0.264 222 N C -1.159 174.478 175.510 0.211 0.000 1.216 222 N CA -0.213 52.964 53.050 0.211 0.000 0.943 222 N CB 0.977 39.543 38.487 0.131 0.000 1.113 222 N HN 0.641 nan 8.380 nan 0.000 0.447 223 N N -0.608 118.231 118.700 0.231 0.000 2.308 223 N HA 0.401 5.125 4.740 -0.027 0.000 0.283 223 N C -1.007 174.639 175.510 0.227 0.000 1.105 223 N CA -0.675 52.546 53.050 0.284 0.000 0.840 223 N CB 2.338 41.115 38.487 0.483 0.000 1.633 223 N HN 0.757 nan 8.380 nan 0.000 0.476 224 G N 0.041 108.890 108.800 0.082 0.000 2.481 224 G HA2 0.410 4.354 3.960 -0.027 0.000 0.315 224 G HA3 0.410 4.354 3.960 -0.027 0.000 0.315 224 G C -1.785 172.982 174.900 -0.222 0.000 1.231 224 G CA -0.272 44.724 45.100 -0.174 0.000 0.968 224 G HN 0.410 nan 8.290 nan 0.000 0.482 225 Y N 1.691 121.884 120.300 -0.178 0.000 2.477 225 Y HA 0.608 5.143 4.550 -0.026 0.000 0.349 225 Y C -1.100 174.518 175.900 -0.470 0.000 0.977 225 Y CA -2.186 55.749 58.100 -0.276 0.000 1.214 225 Y CB 0.106 38.556 38.460 -0.016 0.000 1.124 225 Y HN 0.247 nan 8.280 nan 0.000 0.521 226 F N 4.540 124.303 119.950 -0.311 0.000 2.410 226 F HA 0.435 4.946 4.527 -0.026 0.000 0.349 226 F C 0.199 175.633 175.800 -0.610 0.000 1.117 226 F CA -0.629 57.185 58.000 -0.310 0.000 1.104 226 F CB 0.991 39.910 39.000 -0.135 0.000 1.122 226 F HN 0.390 nan 8.300 nan 0.000 0.483 227 E N 4.420 124.421 120.200 -0.333 0.000 2.227 227 E HA 0.385 4.719 4.350 -0.027 0.000 0.268 227 E C -2.618 173.916 176.600 -0.110 0.000 0.907 227 E CA -2.353 53.852 56.400 -0.326 0.000 0.786 227 E CB 2.012 31.482 29.700 -0.383 0.000 1.191 227 E HN 0.207 nan 8.360 nan 0.000 0.411 228 P HA 0.039 nan 4.420 nan 0.000 0.274 228 P C -0.219 177.076 177.300 -0.009 0.000 1.231 228 P CA 0.038 63.124 63.100 -0.023 0.000 0.790 228 P CB 1.163 32.857 31.700 -0.009 0.000 0.951 229 A N 2.267 125.093 122.820 0.009 0.000 1.968 229 A HA 0.045 4.349 4.320 -0.027 0.000 0.217 229 A C 1.233 178.829 177.584 0.019 0.000 1.169 229 A CA 1.767 53.816 52.037 0.020 0.000 0.638 229 A CB -0.666 18.352 19.000 0.030 0.000 0.812 229 A HN 0.745 nan 8.150 nan 0.000 0.446 230 S N -2.385 113.325 115.700 0.017 0.000 2.903 230 S HA 0.503 4.957 4.470 -0.027 0.000 0.314 230 S C -0.370 174.237 174.600 0.012 0.000 1.177 230 S CA -0.445 57.765 58.200 0.016 0.000 0.859 230 S CB 0.693 63.904 63.200 0.019 0.000 1.265 230 S HN 0.032 nan 8.310 nan 0.000 0.584 231 E N 0.717 120.924 120.200 0.011 0.000 2.465 231 E HA 0.217 4.551 4.350 -0.027 0.000 0.195 231 E C -0.553 176.048 176.600 0.000 0.000 1.028 231 E CA -0.088 56.317 56.400 0.008 0.000 0.899 231 E CB -0.013 29.694 29.700 0.011 0.000 1.032 231 E HN 0.527 nan 8.360 nan 0.000 0.468 232 K N 1.622 122.021 120.400 -0.003 0.000 2.448 232 K HA -0.033 4.271 4.320 -0.027 0.000 0.278 232 K C 1.356 177.937 176.600 -0.031 0.000 1.009 232 K CA 0.118 56.394 56.287 -0.019 0.000 0.995 232 K CB 0.710 33.199 32.500 -0.018 0.000 0.917 232 K HN 0.140 nan 8.250 nan 0.000 0.481 233 E N 3.453 123.624 120.200 -0.049 0.000 2.097 233 E HA -0.304 4.030 4.350 -0.027 0.000 0.196 233 E C 1.296 177.853 176.600 -0.070 0.000 1.000 233 E CA 1.547 57.916 56.400 -0.051 0.000 0.804 233 E CB -0.157 29.507 29.700 -0.060 0.000 0.740 233 E HN 0.727 nan 8.360 nan 0.000 0.454 234 E N 1.517 121.635 120.200 -0.136 0.000 2.160 234 E HA -0.250 4.084 4.350 -0.027 0.000 0.195 234 E C 1.217 177.801 176.600 -0.026 0.000 0.991 234 E CA 1.617 57.893 56.400 -0.206 0.000 0.810 234 E CB -0.306 29.061 29.700 -0.555 0.000 0.742 234 E HN 0.319 nan 8.360 nan 0.000 0.466 235 D N 1.215 121.621 120.400 0.010 0.000 2.117 235 D HA -0.018 4.606 4.640 -0.027 0.000 0.198 235 D C 2.219 178.533 176.300 0.023 0.000 0.982 235 D CA 0.878 54.904 54.000 0.042 0.000 0.828 235 D CB -0.245 40.574 40.800 0.031 0.000 0.967 235 D HN 0.272 nan 8.370 nan 0.000 0.464 236 I N 0.708 121.286 120.570 0.012 0.000 2.226 236 I HA -0.214 3.940 4.170 -0.027 0.000 0.245 236 I C 2.316 178.453 176.117 0.034 0.000 1.100 236 I CA 0.981 62.293 61.300 0.021 0.000 1.374 236 I CB -0.144 37.868 38.000 0.020 0.000 1.057 236 I HN -0.062 nan 8.210 nan 0.000 0.413 237 R N 0.927 121.443 120.500 0.026 0.000 2.115 237 R HA -0.081 4.243 4.340 -0.027 0.000 0.230 237 R C 2.400 178.746 176.300 0.076 0.000 1.111 237 R CA 1.291 57.419 56.100 0.045 0.000 0.976 237 R CB -0.476 29.833 30.300 0.014 0.000 0.870 237 R HN 0.361 nan 8.270 nan 0.000 0.445 238 A N 1.049 123.907 122.820 0.064 0.000 1.902 238 A HA -0.099 4.205 4.320 -0.027 0.000 0.217 238 A C 2.398 179.994 177.584 0.020 0.000 1.181 238 A CA 1.231 53.297 52.037 0.049 0.000 0.623 238 A CB -0.495 18.523 19.000 0.031 0.000 0.818 238 A HN 0.096 nan 8.150 nan 0.000 0.443 239 V N -0.198 119.722 119.914 0.010 0.000 2.332 239 V HA -0.275 3.829 4.120 -0.027 0.000 0.248 239 V C 2.642 178.765 176.094 0.049 0.000 1.055 239 V CA 2.390 64.691 62.300 0.001 0.000 1.038 239 V CB -0.757 31.077 31.823 0.018 0.000 0.651 239 V HN 0.628 nan 8.190 nan 0.000 0.450 240 R N -0.892 119.666 120.500 0.097 0.000 2.081 240 R HA -0.204 4.120 4.340 -0.027 0.000 0.235 240 R C 2.201 178.572 176.300 0.119 0.000 1.131 240 R CA 2.066 58.250 56.100 0.140 0.000 0.960 240 R CB -0.406 29.970 30.300 0.125 0.000 0.856 240 R HN 0.532 nan 8.270 nan 0.000 0.436 241 F N 0.256 120.190 119.950 -0.027 0.000 2.134 241 F HA -0.203 4.308 4.527 -0.027 0.000 0.299 241 F C 1.902 177.634 175.800 -0.114 0.000 1.097 241 F CA 1.349 59.307 58.000 -0.070 0.000 1.264 241 F CB -0.020 38.904 39.000 -0.128 0.000 1.001 241 F HN -0.016 nan 8.300 nan 0.000 0.479 242 M N -0.357 119.129 119.600 -0.190 0.000 2.175 242 M HA -0.176 4.288 4.480 -0.027 0.000 0.264 242 M C 2.248 178.222 176.300 -0.543 0.000 1.063 242 M CA 1.803 56.749 55.300 -0.589 0.000 1.119 242 M CB -1.840 30.042 32.600 -1.196 0.000 1.377 242 M HN 0.364 nan 8.290 nan 0.000 0.415 243 H N 0.591 119.498 119.070 -0.272 0.000 2.293 243 H HA -0.105 4.434 4.556 -0.027 0.000 0.300 243 H C 1.975 177.209 175.328 -0.157 0.000 1.082 243 H CA 2.189 58.230 56.048 -0.012 0.000 1.308 243 H CB -0.080 29.808 29.762 0.209 0.000 1.375 243 H HN 0.428 nan 8.280 nan 0.000 0.495 244 Q N -1.426 118.221 119.800 -0.256 0.000 2.170 244 Q HA -0.129 4.195 4.340 -0.027 0.000 0.203 244 Q C 1.730 177.555 176.000 -0.291 0.000 0.976 244 Q CA 1.488 57.112 55.803 -0.299 0.000 0.858 244 Q CB -0.077 28.572 28.738 -0.148 0.000 0.907 244 Q HN 0.474 nan 8.270 nan 0.000 0.433 245 F N 0.795 120.397 119.950 -0.580 0.000 2.274 245 F HA 0.094 4.605 4.527 -0.026 0.000 0.288 245 F C 1.614 177.199 175.800 -0.357 0.000 1.069 245 F CA 0.819 58.546 58.000 -0.455 0.000 1.343 245 F CB -0.032 38.513 39.000 -0.758 0.000 1.089 245 F HN -0.049 nan 8.300 nan 0.000 0.517 246 N N 0.353 118.631 118.700 -0.704 0.000 2.415 246 N HA -0.033 4.691 4.740 -0.027 0.000 0.176 246 N C -0.057 175.034 175.510 -0.697 0.000 1.042 246 N CA 0.281 52.651 53.050 -1.134 0.000 0.902 246 N CB -0.080 37.955 38.487 -0.753 0.000 0.986 246 N HN 0.254 nan 8.380 nan 0.000 0.447 247 N N 0.565 119.031 118.700 -0.390 0.000 2.604 247 N HA 0.062 4.786 4.740 -0.027 0.000 0.297 247 N C 1.124 176.427 175.510 -0.344 0.000 1.266 247 N CA -0.543 52.350 53.050 -0.262 0.000 0.961 247 N CB -0.092 38.256 38.487 -0.232 0.000 1.166 247 N HN 0.045 nan 8.380 nan 0.000 0.601 248 Y N -0.804 119.426 120.300 -0.117 0.000 2.228 248 Y HA -0.012 4.522 4.550 -0.027 0.000 0.285 248 Y C -1.243 174.415 175.900 -0.403 0.000 1.178 248 Y CA 1.043 58.902 58.100 -0.403 0.000 1.202 248 Y CB -2.253 36.056 38.460 -0.253 0.000 0.974 248 Y HN 0.439 nan 8.280 nan 0.000 0.527 249 P HA -0.175 nan 4.420 nan 0.000 0.219 249 P C 1.849 179.031 177.300 -0.197 0.000 1.146 249 P CA 1.236 64.239 63.100 -0.162 0.000 0.808 249 P CB -0.112 31.468 31.700 -0.201 0.000 0.779 250 L N -1.788 119.270 121.223 -0.275 0.000 2.129 250 L HA -0.157 4.167 4.340 -0.027 0.000 0.212 250 L C 1.680 178.229 176.870 -0.536 0.000 1.087 250 L CA 2.060 56.699 54.840 -0.336 0.000 0.757 250 L CB -1.018 40.773 42.059 -0.445 0.000 0.896 250 L HN -0.098 nan 8.230 nan 0.000 0.434 251 F N -2.593 117.225 119.950 -0.220 0.000 2.653 251 F HA 0.165 4.676 4.527 -0.027 0.000 0.288 251 F C 1.976 177.586 175.800 -0.316 0.000 1.121 251 F CA 0.126 57.991 58.000 -0.226 0.000 1.384 251 F CB -0.177 38.702 39.000 -0.202 0.000 1.115 251 F HN -0.150 nan 8.300 nan 0.000 0.599 252 L N -0.349 120.685 121.223 -0.316 0.000 2.270 252 L HA -0.064 4.260 4.340 -0.027 0.000 0.210 252 L C 1.918 178.478 176.870 -0.518 0.000 1.104 252 L CA 0.761 55.333 54.840 -0.447 0.000 0.804 252 L CB -0.473 41.193 42.059 -0.656 0.000 0.937 252 L HN 0.147 nan 8.230 nan 0.000 0.450 253 N N 0.068 118.571 118.700 -0.330 0.000 2.084 253 N HA -0.138 4.586 4.740 -0.027 0.000 0.190 253 N C -0.955 174.524 175.510 -0.052 0.000 1.030 253 N CA 1.484 54.529 53.050 -0.010 0.000 0.849 253 N CB -0.544 38.021 38.487 0.130 0.000 1.012 253 N HN 0.049 nan 8.380 nan 0.000 0.423 254 P HA -0.136 nan 4.420 nan 0.000 0.213 254 P C 1.211 178.436 177.300 -0.124 0.000 1.170 254 P CA 1.239 64.212 63.100 -0.213 0.000 0.902 254 P CB 0.047 31.536 31.700 -0.353 0.000 0.789 255 I N -3.045 117.434 120.570 -0.152 0.000 2.286 255 I HA -0.260 3.894 4.170 -0.027 0.000 0.248 255 I C 1.968 177.920 176.117 -0.275 0.000 1.115 255 I CA 1.628 62.798 61.300 -0.216 0.000 1.392 255 I CB -0.380 37.442 38.000 -0.296 0.000 1.065 255 I HN -0.032 nan 8.210 nan 0.000 0.418 256 Y N -0.302 119.965 120.300 -0.055 0.000 2.503 256 Y HA 0.129 4.663 4.550 -0.027 0.000 0.277 256 Y C 2.135 178.079 175.900 0.072 0.000 1.102 256 Y CA 0.453 58.569 58.100 0.027 0.000 1.261 256 Y CB 0.178 38.686 38.460 0.081 0.000 1.096 256 Y HN -0.053 nan 8.280 nan 0.000 0.546 257 R N -1.404 119.217 120.500 0.203 0.000 2.487 257 R HA 0.293 4.617 4.340 -0.027 0.000 0.272 257 R C 1.037 177.386 176.300 0.082 0.000 0.928 257 R CA 0.574 56.770 56.100 0.160 0.000 1.077 257 R CB 0.946 31.367 30.300 0.202 0.000 1.265 257 R HN 0.220 nan 8.270 nan 0.000 0.537 258 G N 1.786 110.607 108.800 0.036 0.000 2.147 258 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.244 258 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.244 258 G C -0.462 174.442 174.900 0.005 0.000 1.005 258 G CA 0.570 45.674 45.100 0.007 0.000 0.713 258 G HN 0.357 nan 8.290 nan 0.000 0.515 259 D N -2.015 118.380 120.400 -0.007 0.000 2.622 259 D HA 0.495 5.119 4.640 -0.027 0.000 0.255 259 D C -0.214 176.040 176.300 -0.078 0.000 1.246 259 D CA -0.640 53.371 54.000 0.019 0.000 0.795 259 D CB 0.647 41.518 40.800 0.119 0.000 1.369 259 D HN -0.048 nan 8.370 nan 0.000 0.425 260 Y N 0.393 120.759 120.300 0.110 0.000 2.330 260 Y HA 0.288 4.821 4.550 -0.027 0.000 0.341 260 Y C -1.400 174.519 175.900 0.032 0.000 1.278 260 Y CA -0.972 57.135 58.100 0.013 0.000 1.453 260 Y CB -0.119 38.298 38.460 -0.072 0.000 1.342 260 Y HN 0.092 nan 8.280 nan 0.000 0.590 261 P HA -0.021 nan 4.420 nan 0.000 0.269 261 P C 0.496 177.865 177.300 0.115 0.000 1.209 261 P CA 0.007 63.182 63.100 0.126 0.000 0.776 261 P CB 0.635 32.381 31.700 0.077 0.000 0.876 262 E N 2.267 122.527 120.200 0.101 0.000 2.086 262 E HA -0.210 4.124 4.350 -0.027 0.000 0.200 262 E C 1.232 177.887 176.600 0.091 0.000 1.012 262 E CA 1.464 57.917 56.400 0.088 0.000 0.812 262 E CB -0.414 29.331 29.700 0.076 0.000 0.743 262 E HN 0.363 nan 8.360 nan 0.000 0.453 263 L N 0.196 121.483 121.223 0.107 0.000 2.240 263 L HA -0.063 4.261 4.340 -0.027 0.000 0.211 263 L C 2.465 179.470 176.870 0.225 0.000 1.106 263 L CA 0.178 55.122 54.840 0.173 0.000 0.793 263 L CB -0.061 42.136 42.059 0.230 0.000 0.927 263 L HN 0.121 nan 8.230 nan 0.000 0.446 264 V N 0.348 120.331 119.914 0.114 0.000 2.295 264 V HA -0.282 3.822 4.120 -0.027 0.000 0.246 264 V C 2.431 178.545 176.094 0.034 0.000 1.049 264 V CA 1.575 63.944 62.300 0.114 0.000 1.024 264 V CB -0.300 31.574 31.823 0.085 0.000 0.648 264 V HN 0.340 nan 8.190 nan 0.000 0.447 265 L N -0.422 120.804 121.223 0.004 0.000 2.042 265 L HA -0.229 4.095 4.340 -0.027 0.000 0.210 265 L C 2.595 179.411 176.870 -0.089 0.000 1.076 265 L CA 1.764 56.557 54.840 -0.078 0.000 0.749 265 L CB -0.620 41.443 42.059 0.007 0.000 0.893 265 L HN 0.391 nan 8.230 nan 0.000 0.432 266 E N -0.561 119.641 120.200 0.003 0.000 2.118 266 E HA -0.275 4.059 4.350 -0.027 0.000 0.195 266 E C 1.965 178.555 176.600 -0.017 0.000 0.992 266 E CA 1.589 57.988 56.400 -0.001 0.000 0.804 266 E CB -0.097 29.635 29.700 0.053 0.000 0.741 266 E HN 0.400 nan 8.360 nan 0.000 0.458 267 F N 0.028 119.906 119.950 -0.121 0.000 2.187 267 F HA 0.093 4.604 4.527 -0.027 0.000 0.295 267 F C 1.640 177.227 175.800 -0.355 0.000 1.091 267 F CA 1.445 59.344 58.000 -0.169 0.000 1.308 267 F CB 0.095 39.105 39.000 0.018 0.000 1.030 267 F HN -0.092 nan 8.300 nan 0.000 0.487 268 A N -0.326 122.071 122.820 -0.705 0.000 2.585 268 A HA 0.266 4.570 4.320 -0.027 0.000 0.266 268 A C 1.950 178.894 177.584 -1.067 0.000 1.178 268 A CA -0.159 51.134 52.037 -1.241 0.000 0.966 268 A CB -0.577 17.476 19.000 -1.578 0.000 1.170 268 A HN 0.307 nan 8.150 nan 0.000 0.558 269 R N 1.473 121.542 120.500 -0.719 0.000 2.105 269 R HA -0.208 4.116 4.340 -0.027 0.000 0.239 269 R C 1.782 177.748 176.300 -0.557 0.000 1.135 269 R CA 2.081 57.862 56.100 -0.531 0.000 0.967 269 R CB -0.161 29.961 30.300 -0.296 0.000 0.861 269 R HN 0.760 nan 8.270 nan 0.000 0.442 270 E N -0.929 118.830 120.200 -0.736 0.000 2.333 270 E HA -0.202 4.132 4.350 -0.027 0.000 0.198 270 E C 0.841 177.062 176.600 -0.631 0.000 1.007 270 E CA 1.034 57.056 56.400 -0.630 0.000 0.845 270 E CB -0.192 29.122 29.700 -0.643 0.000 0.766 270 E HN 0.486 nan 8.360 nan 0.000 0.507 271 Y N 0.949 120.852 120.300 -0.662 0.000 2.510 271 Y HA 0.304 4.838 4.550 -0.027 0.000 0.273 271 Y C 1.061 176.729 175.900 -0.385 0.000 1.119 271 Y CA -0.434 57.222 58.100 -0.740 0.000 1.286 271 Y CB -0.009 37.916 38.460 -0.892 0.000 1.061 271 Y HN -0.065 nan 8.280 nan 0.000 0.542 272 L N 2.821 123.854 121.223 -0.316 0.000 2.436 272 L HA 0.231 4.555 4.340 -0.027 0.000 0.265 272 L C -1.988 174.822 176.870 -0.100 0.000 1.168 272 L CA -2.054 52.627 54.840 -0.264 0.000 0.815 272 L CB 0.342 42.052 42.059 -0.582 0.000 1.109 272 L HN -0.121 nan 8.230 nan 0.000 0.462 273 P HA -0.015 nan 4.420 nan 0.000 0.267 273 P C -0.842 176.497 177.300 0.064 0.000 1.200 273 P CA -0.175 62.935 63.100 0.017 0.000 0.772 273 P CB 0.282 31.990 31.700 0.013 0.000 0.855 274 E N 2.556 122.786 120.200 0.050 0.000 2.585 274 E HA -0.097 4.237 4.350 -0.027 0.000 0.252 274 E C 0.311 176.924 176.600 0.023 0.000 0.981 274 E CA 0.417 56.840 56.400 0.037 0.000 0.943 274 E CB -0.448 29.265 29.700 0.022 0.000 0.923 274 E HN 0.418 nan 8.360 nan 0.000 0.486 275 N N 1.619 120.312 118.700 -0.012 0.000 2.776 275 N HA -0.255 4.469 4.740 -0.027 0.000 0.249 275 N C 0.579 176.030 175.510 -0.098 0.000 1.111 275 N CA 1.137 54.141 53.050 -0.076 0.000 0.711 275 N CB -1.764 36.703 38.487 -0.034 0.000 1.065 275 N HN 0.663 nan 8.380 nan 0.000 0.556 276 Y N 0.081 120.324 120.300 -0.096 0.000 2.256 276 Y HA -0.042 4.492 4.550 -0.027 0.000 0.288 276 Y C 2.126 178.038 175.900 0.020 0.000 1.155 276 Y CA 1.715 59.684 58.100 -0.218 0.000 1.203 276 Y CB -0.338 37.855 38.460 -0.446 0.000 0.980 276 Y HN 0.061 nan 8.280 nan 0.000 0.530 277 K N 0.374 120.201 120.400 -0.956 0.000 2.283 277 K HA -0.143 4.161 4.320 -0.027 0.000 0.202 277 K C 1.036 177.518 176.600 -0.196 0.000 1.048 277 K CA 1.186 57.106 56.287 -0.612 0.000 0.948 277 K CB -0.164 31.928 32.500 -0.680 0.000 0.742 277 K HN 0.367 nan 8.250 nan 0.000 0.458 278 D N 1.293 121.611 120.400 -0.136 0.000 2.221 278 D HA -0.166 4.458 4.640 -0.027 0.000 0.204 278 D C 1.014 177.323 176.300 0.014 0.000 0.982 278 D CA 1.117 55.090 54.000 -0.044 0.000 0.857 278 D CB -0.065 40.720 40.800 -0.025 0.000 0.934 278 D HN 0.235 nan 8.370 nan 0.000 0.475 279 D N -0.666 119.787 120.400 0.088 0.000 2.348 279 D HA 0.000 4.624 4.640 -0.027 0.000 0.211 279 D C 1.933 178.272 176.300 0.065 0.000 0.998 279 D CA 0.053 54.119 54.000 0.110 0.000 0.873 279 D CB 0.112 41.050 40.800 0.230 0.000 0.925 279 D HN 0.151 nan 8.370 nan 0.000 0.524 280 M N 0.821 120.458 119.600 0.061 0.000 2.229 280 M HA -0.105 4.359 4.480 -0.027 0.000 0.264 280 M C 2.305 178.605 176.300 0.001 0.000 1.063 280 M CA 0.896 56.213 55.300 0.028 0.000 1.114 280 M CB -0.835 31.774 32.600 0.016 0.000 1.387 280 M HN 0.009 nan 8.290 nan 0.000 0.420 281 S N 0.746 116.446 115.700 -0.001 0.000 2.402 281 S HA -0.131 4.323 4.470 -0.027 0.000 0.229 281 S C 1.508 176.103 174.600 -0.008 0.000 1.021 281 S CA 1.198 59.395 58.200 -0.005 0.000 0.974 281 S CB -0.444 62.752 63.200 -0.006 0.000 0.800 281 S HN 0.531 nan 8.310 nan 0.000 0.484 282 E N 1.623 121.819 120.200 -0.006 0.000 2.216 282 E HA 0.081 4.415 4.350 -0.027 0.000 0.192 282 E C 2.051 178.641 176.600 -0.017 0.000 0.988 282 E CA 0.503 56.895 56.400 -0.013 0.000 0.834 282 E CB -0.701 28.992 29.700 -0.011 0.000 0.772 282 E HN 0.597 nan 8.360 nan 0.000 0.479 283 I N 1.421 121.982 120.570 -0.014 0.000 2.454 283 I HA -0.220 3.934 4.170 -0.027 0.000 0.254 283 I C 2.110 178.221 176.117 -0.010 0.000 1.156 283 I CA 1.021 62.317 61.300 -0.006 0.000 1.433 283 I CB -0.212 37.773 38.000 -0.025 0.000 1.082 283 I HN 0.032 nan 8.210 nan 0.000 0.432 284 Q N 0.631 120.414 119.800 -0.029 0.000 2.466 284 Q HA -0.072 4.252 4.340 -0.027 0.000 0.210 284 Q C 0.363 176.329 176.000 -0.055 0.000 0.961 284 Q CA -0.049 55.724 55.803 -0.051 0.000 0.953 284 Q CB -0.146 28.576 28.738 -0.028 0.000 1.011 284 Q HN 0.289 nan 8.270 nan 0.000 0.516 285 E N 1.998 122.171 120.200 -0.045 0.000 2.765 285 E HA -0.113 4.221 4.350 -0.027 0.000 0.256 285 E C -0.579 175.981 176.600 -0.066 0.000 0.935 285 E CA 0.418 56.785 56.400 -0.055 0.000 0.954 285 E CB 0.439 30.091 29.700 -0.080 0.000 0.908 285 E HN -0.175 nan 8.360 nan 0.000 0.500 286 K N 5.624 125.995 120.400 -0.049 0.000 2.368 286 K HA 0.238 4.542 4.320 -0.027 0.000 0.282 286 K C 0.198 176.775 176.600 -0.039 0.000 1.035 286 K CA -0.024 56.239 56.287 -0.041 0.000 0.973 286 K CB -0.576 31.927 32.500 0.005 0.000 0.957 286 K HN 0.514 nan 8.250 nan 0.000 0.474 287 I N -0.047 120.494 120.570 -0.049 0.000 2.822 287 I HA 0.536 4.690 4.170 -0.027 0.000 0.312 287 I C 0.311 176.448 176.117 0.033 0.000 1.011 287 I CA -0.699 60.576 61.300 -0.042 0.000 1.105 287 I CB 2.067 40.025 38.000 -0.070 0.000 1.291 287 I HN 0.518 nan 8.210 nan 0.000 0.474 288 D N 2.171 122.589 120.400 0.031 0.000 2.338 288 D HA 0.173 4.796 4.640 -0.027 0.000 0.208 288 D C -0.145 176.356 176.300 0.335 0.000 0.997 288 D CA 1.271 55.381 54.000 0.184 0.000 0.880 288 D CB 0.468 41.414 40.800 0.243 0.000 0.980 288 D HN 0.568 nan 8.370 nan 0.000 0.509 289 F N -1.385 118.665 119.950 0.165 0.000 2.693 289 F HA 0.557 5.069 4.527 -0.025 0.000 0.309 289 F C -1.553 174.370 175.800 0.204 0.000 1.129 289 F CA -1.371 56.766 58.000 0.227 0.000 0.948 289 F CB 1.171 40.388 39.000 0.361 0.000 1.315 289 F HN -0.405 nan 8.300 nan 0.000 0.447 290 V N 2.043 122.226 119.914 0.448 0.000 2.398 290 V HA 0.737 4.841 4.120 -0.027 0.000 0.286 290 V C 0.328 176.709 176.094 0.477 0.000 1.026 290 V CA -0.393 62.112 62.300 0.340 0.000 0.868 290 V CB 1.387 33.399 31.823 0.315 0.000 0.982 290 V HN 1.128 nan 8.190 nan 0.000 0.443 291 G N 5.253 114.252 108.800 0.333 0.000 2.322 291 G HA2 0.643 4.587 3.960 -0.027 0.000 0.309 291 G HA3 0.643 4.587 3.960 -0.027 0.000 0.309 291 G C -0.882 174.155 174.900 0.228 0.000 1.121 291 G CA -0.453 44.831 45.100 0.306 0.000 0.886 291 G HN 0.585 nan 8.290 nan 0.000 0.447 292 L N 2.553 123.935 121.223 0.266 0.000 2.341 292 L HA 0.399 4.723 4.340 -0.027 0.000 0.278 292 L C -0.663 176.356 176.870 0.248 0.000 1.005 292 L CA -1.191 53.826 54.840 0.294 0.000 0.818 292 L CB 1.921 44.171 42.059 0.318 0.000 1.259 292 L HN 0.360 nan 8.230 nan 0.000 0.418 293 N N 2.185 121.034 118.700 0.248 0.000 2.443 293 N HA 0.478 5.202 4.740 -0.027 0.000 0.295 293 N C -1.385 174.305 175.510 0.300 0.000 1.076 293 N CA -0.282 52.895 53.050 0.212 0.000 0.919 293 N CB 1.812 40.426 38.487 0.211 0.000 1.176 293 N HN 0.441 nan 8.380 nan 0.000 0.487 294 Y N 1.121 121.441 120.300 0.033 0.000 2.479 294 Y HA 0.354 4.888 4.550 -0.027 0.000 0.338 294 Y C -0.976 174.868 175.900 -0.094 0.000 1.055 294 Y CA -0.506 57.653 58.100 0.097 0.000 1.023 294 Y CB 0.968 39.539 38.460 0.185 0.000 1.287 294 Y HN 0.612 nan 8.280 nan 0.000 0.447 295 Y N 1.754 121.610 120.300 -0.739 0.000 2.619 295 Y HA 0.370 4.904 4.550 -0.025 0.000 0.273 295 Y C 0.609 176.262 175.900 -0.412 0.000 1.175 295 Y CA 0.360 58.266 58.100 -0.323 0.000 1.157 295 Y CB 1.303 39.712 38.460 -0.085 0.000 1.329 295 Y HN 0.493 nan 8.280 nan 0.000 0.503 296 S N -0.740 114.564 115.700 -0.660 0.000 2.588 296 S HA 0.737 5.191 4.470 -0.027 0.000 0.269 296 S C -0.773 173.671 174.600 -0.259 0.000 1.157 296 S CA -0.189 57.846 58.200 -0.275 0.000 0.824 296 S CB 1.328 64.362 63.200 -0.276 0.000 1.126 296 S HN 0.331 nan 8.310 nan 0.000 0.464 297 G N 0.956 109.648 108.800 -0.181 0.000 2.511 297 G HA2 0.738 4.682 3.960 -0.027 0.000 0.318 297 G HA3 0.738 4.682 3.960 -0.027 0.000 0.318 297 G C -1.724 172.872 174.900 -0.506 0.000 1.210 297 G CA -0.405 44.597 45.100 -0.163 0.000 0.969 297 G HN 0.700 nan 8.290 nan 0.000 0.484 298 H N -0.195 118.838 119.070 -0.061 0.000 2.947 298 H HA 0.259 4.799 4.556 -0.026 0.000 0.354 298 H C -1.312 174.088 175.328 0.121 0.000 1.085 298 H CA -0.557 55.573 56.048 0.137 0.000 1.253 298 H CB 2.400 32.414 29.762 0.421 0.000 1.757 298 H HN 0.362 nan 8.280 nan 0.000 0.523 299 L N 4.086 125.450 121.223 0.236 0.000 2.305 299 L HA 0.362 4.686 4.340 -0.027 0.000 0.281 299 L C -0.162 176.799 176.870 0.151 0.000 1.085 299 L CA -0.368 54.552 54.840 0.132 0.000 0.813 299 L CB 0.807 42.922 42.059 0.094 0.000 1.157 299 L HN 0.474 nan 8.230 nan 0.000 0.436 300 V N 2.779 122.728 119.914 0.058 0.000 2.962 300 V HA 0.835 4.939 4.120 -0.027 0.000 0.313 300 V C -1.060 175.016 176.094 -0.031 0.000 1.099 300 V CA -0.771 61.503 62.300 -0.043 0.000 0.971 300 V CB 1.992 33.721 31.823 -0.158 0.000 1.028 300 V HN 0.886 nan 8.190 nan 0.000 0.430 301 K N 2.994 123.362 120.400 -0.052 0.000 2.482 301 K HA 0.618 4.922 4.320 -0.027 0.000 0.257 301 K C -1.129 175.469 176.600 -0.004 0.000 0.969 301 K CA -0.733 55.556 56.287 0.003 0.000 0.842 301 K CB 2.375 34.888 32.500 0.022 0.000 1.359 301 K HN 0.746 nan 8.250 nan 0.000 0.441 302 F N 2.150 122.047 119.950 -0.090 0.000 2.529 302 F HA 0.209 4.720 4.527 -0.027 0.000 0.365 302 F C -0.528 175.219 175.800 -0.088 0.000 1.102 302 F CA 0.758 58.696 58.000 -0.104 0.000 1.271 302 F CB 0.795 39.744 39.000 -0.085 0.000 1.120 302 F HN 0.745 nan 8.300 nan 0.000 0.579 303 D N 7.916 127.757 120.400 -0.931 0.000 2.452 303 D HA 0.228 4.852 4.640 -0.027 0.000 0.226 303 D C -2.322 173.512 176.300 -0.775 0.000 1.366 303 D CA -1.833 51.775 54.000 -0.653 0.000 0.986 303 D CB 1.727 42.345 40.800 -0.303 0.000 1.420 303 D HN 0.217 nan 8.370 nan 0.000 0.583 304 P HA 0.010 nan 4.420 nan 0.000 0.230 304 P C 0.280 177.437 177.300 -0.239 0.000 1.158 304 P CA 0.492 63.317 63.100 -0.459 0.000 0.769 304 P CB 0.603 32.216 31.700 -0.144 0.000 0.807 305 D N -0.423 119.855 120.400 -0.205 0.000 2.348 305 D HA 0.129 4.753 4.640 -0.027 0.000 0.211 305 D C 1.245 177.473 176.300 -0.121 0.000 0.998 305 D CA 0.272 54.198 54.000 -0.122 0.000 0.873 305 D CB 0.111 40.860 40.800 -0.085 0.000 0.925 305 D HN 0.157 nan 8.370 nan 0.000 0.524 310 V N 0.884 120.552 119.914 -0.410 0.000 2.808 310 V HA 0.510 4.614 4.120 -0.027 0.000 0.308 310 V C -0.659 175.255 176.094 -0.300 0.000 1.099 310 V CA -0.783 61.307 62.300 -0.350 0.000 0.920 310 V CB 2.214 33.826 31.823 -0.352 0.000 1.014 310 V HN 0.266 nan 8.190 nan 0.000 0.425 311 S N 2.980 118.523 115.700 -0.262 0.000 2.526 311 S HA 0.792 5.246 4.470 -0.027 0.000 0.293 311 S C -0.856 173.631 174.600 -0.188 0.000 1.092 311 S CA -0.599 57.503 58.200 -0.163 0.000 0.980 311 S CB 1.532 64.698 63.200 -0.055 0.000 1.048 311 S HN 0.396 nan 8.310 nan 0.000 0.483 312 F N 1.409 121.377 119.950 0.030 0.000 2.429 312 F HA 0.460 4.971 4.527 -0.027 0.000 0.348 312 F C 0.606 176.448 175.800 0.071 0.000 1.109 312 F CA -0.508 57.541 58.000 0.082 0.000 1.232 312 F CB 0.767 39.838 39.000 0.119 0.000 1.157 312 F HN 0.357 nan 8.300 nan 0.000 0.564 313 V N 3.652 123.711 119.914 0.241 0.000 2.444 313 V HA 0.372 4.476 4.120 -0.027 0.000 0.294 313 V C -0.334 175.859 176.094 0.165 0.000 1.022 313 V CA -0.602 61.794 62.300 0.161 0.000 0.850 313 V CB 1.382 33.263 31.823 0.096 0.000 0.992 313 V HN 0.857 nan 8.190 nan 0.000 0.426 314 E N 5.221 125.505 120.200 0.141 0.000 2.398 314 E HA 0.345 4.679 4.350 -0.027 0.000 0.263 314 E C -0.289 176.369 176.600 0.097 0.000 1.046 314 E CA -0.200 56.274 56.400 0.123 0.000 0.908 314 E CB 0.731 30.493 29.700 0.102 0.000 0.963 314 E HN 0.725 nan 8.360 nan 0.000 0.431 315 R N 1.988 122.542 120.500 0.091 0.000 2.888 315 R HA 0.115 4.439 4.340 -0.027 0.000 0.266 315 R C 0.144 176.488 176.300 0.073 0.000 1.020 315 R CA -0.804 55.342 56.100 0.076 0.000 0.963 315 R CB 0.992 31.336 30.300 0.072 0.000 1.197 315 R HN 0.600 nan 8.270 nan 0.000 0.481 316 D N 1.084 121.522 120.400 0.065 0.000 2.062 316 D HA -0.101 4.523 4.640 -0.027 0.000 0.249 316 D C 0.027 176.372 176.300 0.075 0.000 1.114 316 D CA 1.282 55.321 54.000 0.064 0.000 0.990 316 D CB -0.032 40.801 40.800 0.056 0.000 1.442 316 D HN 0.322 nan 8.370 nan 0.000 0.533 317 L N -1.430 119.839 121.223 0.077 0.000 2.393 317 L HA -0.212 4.112 4.340 -0.027 0.000 0.425 317 L C -2.087 174.848 176.870 0.109 0.000 1.002 317 L CA -0.325 54.571 54.840 0.094 0.000 1.084 317 L CB -1.379 40.741 42.059 0.102 0.000 0.147 317 L HN 0.284 nan 8.230 nan 0.000 0.591 318 P HA 0.299 nan 4.420 nan 0.000 0.271 318 P C -0.774 176.635 177.300 0.182 0.000 1.233 318 P CA -0.021 63.170 63.100 0.152 0.000 0.789 318 P CB 0.668 32.473 31.700 0.174 0.000 0.951 319 K N -0.321 120.191 120.400 0.186 0.000 2.469 319 K HA 0.466 4.770 4.320 -0.027 0.000 0.254 319 K C -0.005 176.686 176.600 0.151 0.000 0.939 319 K CA -0.702 55.681 56.287 0.160 0.000 0.812 319 K CB 1.752 34.316 32.500 0.107 0.000 1.301 319 K HN 0.469 nan 8.250 nan 0.000 0.433 320 T N -1.671 112.880 114.554 -0.006 0.000 2.770 320 T HA 0.293 4.627 4.350 -0.027 0.000 0.281 320 T C 1.285 175.796 174.700 -0.315 0.000 0.981 320 T CA -0.126 61.756 62.100 -0.364 0.000 0.955 320 T CB 1.110 69.576 68.868 -0.671 0.000 1.060 320 T HN 0.557 nan 8.240 nan 0.000 0.531 321 A N 0.265 122.810 122.820 -0.459 0.000 2.125 321 A HA 0.031 4.335 4.320 -0.027 0.000 0.219 321 A C 2.226 179.584 177.584 -0.376 0.000 1.156 321 A CA 0.946 52.795 52.037 -0.313 0.000 0.671 321 A CB -0.882 17.942 19.000 -0.292 0.000 0.794 321 A HN 0.773 nan 8.150 nan 0.000 0.459 322 M N -1.841 117.395 119.600 -0.606 0.000 2.506 322 M HA 0.124 4.588 4.480 -0.027 0.000 0.260 322 M C 1.561 177.577 176.300 -0.474 0.000 1.104 322 M CA 1.107 55.951 55.300 -0.760 0.000 1.112 322 M CB -0.944 30.597 32.600 -1.764 0.000 1.401 322 M HN 0.791 nan 8.290 nan 0.000 0.473 323 G N -0.323 108.317 108.800 -0.266 0.000 2.141 323 G HA2 -0.175 3.769 3.960 -0.027 0.000 0.231 323 G HA3 -0.175 3.769 3.960 -0.027 0.000 0.231 323 G C -0.616 174.382 174.900 0.163 0.000 0.984 323 G CA -0.422 44.664 45.100 -0.022 0.000 0.660 323 G HN 0.373 nan 8.290 nan 0.000 0.525 324 W N 1.985 123.273 121.300 -0.020 0.000 2.322 324 W HA 0.578 5.221 4.660 -0.028 0.000 0.307 324 W C 0.654 177.177 176.519 0.006 0.000 1.220 324 W CA -1.570 55.763 57.345 -0.020 0.000 1.210 324 W CB 0.174 29.631 29.460 -0.004 0.000 1.223 324 W HN 0.242 nan 8.180 nan 0.000 0.511 325 E N 2.727 123.037 120.200 0.183 0.000 2.414 325 E HA 0.087 4.421 4.350 -0.027 0.000 0.263 325 E C -0.126 176.606 176.600 0.220 0.000 1.000 325 E CA 0.076 56.564 56.400 0.147 0.000 0.914 325 E CB 0.827 30.560 29.700 0.055 0.000 0.948 325 E HN 0.236 nan 8.360 nan 0.000 0.444 326 I N 3.661 124.398 120.570 0.278 0.000 2.281 326 I HA 0.087 4.241 4.170 -0.027 0.000 0.293 326 I C -0.574 175.717 176.117 0.290 0.000 1.085 326 I CA -0.432 61.103 61.300 0.391 0.000 1.257 326 I CB 0.533 38.801 38.000 0.447 0.000 1.430 326 I HN 0.205 nan 8.210 nan 0.000 0.489 327 V N 8.399 128.509 119.914 0.327 0.000 2.315 327 V HA 0.199 4.303 4.120 -0.027 0.000 0.265 327 V C -1.826 174.405 176.094 0.229 0.000 1.019 327 V CA -0.972 61.487 62.300 0.264 0.000 0.824 327 V CB 0.993 33.004 31.823 0.314 0.000 1.072 327 V HN 0.541 nan 8.190 nan 0.000 0.448 328 P HA -0.114 nan 4.420 nan 0.000 0.226 328 P C 1.483 178.621 177.300 -0.269 0.000 1.153 328 P CA 0.777 63.492 63.100 -0.641 0.000 0.777 328 P CB 0.307 31.543 31.700 -0.773 0.000 0.794 329 E N -0.150 119.992 120.200 -0.097 0.000 2.478 329 E HA -0.050 4.284 4.350 -0.027 0.000 0.198 329 E C 1.915 178.399 176.600 -0.193 0.000 1.046 329 E CA 1.187 57.548 56.400 -0.064 0.000 0.870 329 E CB -1.339 28.358 29.700 -0.006 0.000 0.818 329 E HN 0.197 nan 8.360 nan 0.000 0.527 330 G N 1.933 110.573 108.800 -0.268 0.000 2.408 330 G HA2 -0.203 3.740 3.960 -0.027 0.000 0.217 330 G HA3 -0.203 3.740 3.960 -0.027 0.000 0.217 330 G C 1.594 176.061 174.900 -0.721 0.000 1.150 330 G CA 0.576 45.340 45.100 -0.559 0.000 0.776 330 G HN 0.322 nan 8.290 nan 0.000 0.542 331 I N -0.785 119.288 120.570 -0.828 0.000 2.394 331 I HA -0.090 4.064 4.170 -0.027 0.000 0.251 331 I C 2.374 178.425 176.117 -0.110 0.000 1.136 331 I CA 0.961 61.953 61.300 -0.514 0.000 1.425 331 I CB 0.002 37.961 38.000 -0.067 0.000 1.079 331 I HN 0.338 nan 8.210 nan 0.000 0.425 332 Y N 0.056 120.264 120.300 -0.153 0.000 2.133 332 Y HA -0.313 4.221 4.550 -0.027 0.000 0.287 332 Y C 2.217 178.079 175.900 -0.064 0.000 1.134 332 Y CA 1.818 59.874 58.100 -0.072 0.000 1.133 332 Y CB -0.936 37.489 38.460 -0.057 0.000 0.987 332 Y HN 0.332 nan 8.280 nan 0.000 0.502 333 W N 0.674 121.736 121.300 -0.398 0.000 2.318 333 W HA -0.294 4.350 4.660 -0.028 0.000 0.313 333 W C 2.159 178.508 176.519 -0.283 0.000 1.221 333 W CA 2.439 59.517 57.345 -0.446 0.000 1.266 333 W CB -0.554 28.542 29.460 -0.606 0.000 1.150 333 W HN 0.240 nan 8.180 nan 0.000 0.496 334 I N 0.316 120.953 120.570 0.111 0.000 2.394 334 I HA -0.234 3.920 4.170 -0.027 0.000 0.251 334 I C 2.234 178.340 176.117 -0.018 0.000 1.136 334 I CA 1.581 63.002 61.300 0.202 0.000 1.425 334 I CB -0.583 37.655 38.000 0.397 0.000 1.079 334 I HN 0.029 nan 8.210 nan 0.000 0.425 335 L N -0.298 120.856 121.223 -0.116 0.000 2.044 335 L HA -0.167 4.157 4.340 -0.027 0.000 0.205 335 L C 2.531 179.246 176.870 -0.259 0.000 1.075 335 L CA 0.948 55.706 54.840 -0.136 0.000 0.747 335 L CB -0.708 41.303 42.059 -0.079 0.000 0.903 335 L HN 0.047 nan 8.230 nan 0.000 0.435 336 K N 0.370 120.502 120.400 -0.447 0.000 2.009 336 K HA -0.217 4.087 4.320 -0.027 0.000 0.210 336 K C 2.098 178.448 176.600 -0.416 0.000 1.049 336 K CA 1.417 57.417 56.287 -0.477 0.000 0.929 336 K CB -0.401 31.692 32.500 -0.679 0.000 0.714 336 K HN 0.004 nan 8.250 nan 0.000 0.440 337 K N 1.058 121.124 120.400 -0.556 0.000 2.063 337 K HA -0.096 4.208 4.320 -0.027 0.000 0.208 337 K C 2.022 178.517 176.600 -0.175 0.000 1.048 337 K CA 0.872 56.864 56.287 -0.492 0.000 0.928 337 K CB -0.584 31.363 32.500 -0.922 0.000 0.713 337 K HN -0.019 nan 8.250 nan 0.000 0.442 338 V N 0.679 120.485 119.914 -0.180 0.000 2.407 338 V HA -0.238 3.866 4.120 -0.027 0.000 0.248 338 V C 2.236 178.202 176.094 -0.213 0.000 1.055 338 V CA 2.038 64.132 62.300 -0.342 0.000 1.049 338 V CB -0.277 31.195 31.823 -0.585 0.000 0.662 338 V HN 0.407 nan 8.190 nan 0.000 0.455 339 K N -0.411 119.872 120.400 -0.195 0.000 2.057 339 K HA -0.185 4.119 4.320 -0.027 0.000 0.206 339 K C 2.056 178.550 176.600 -0.176 0.000 1.050 339 K CA 1.853 58.041 56.287 -0.165 0.000 0.935 339 K CB -0.187 32.224 32.500 -0.149 0.000 0.715 339 K HN 0.609 nan 8.250 nan 0.000 0.439 340 E N 0.302 120.383 120.200 -0.197 0.000 2.077 340 E HA -0.198 4.136 4.350 -0.027 0.000 0.193 340 E C 1.905 178.370 176.600 -0.224 0.000 0.989 340 E CA 1.447 57.732 56.400 -0.191 0.000 0.800 340 E CB 0.097 29.677 29.700 -0.200 0.000 0.746 340 E HN 0.430 nan 8.360 nan 0.000 0.452 341 E N -0.779 119.254 120.200 -0.280 0.000 2.086 341 E HA -0.076 4.258 4.350 -0.027 0.000 0.190 341 E C 1.000 177.136 176.600 -0.773 0.000 0.975 341 E CA 0.800 56.886 56.400 -0.524 0.000 0.813 341 E CB 0.248 29.643 29.700 -0.508 0.000 0.768 341 E HN 0.300 nan 8.360 nan 0.000 0.457 342 Y N -0.817 119.375 120.300 -0.181 0.000 2.448 342 Y HA 0.208 4.742 4.550 -0.027 0.000 0.257 342 Y C 0.210 175.811 175.900 -0.498 0.000 1.089 342 Y CA -0.505 57.358 58.100 -0.394 0.000 1.245 342 Y CB 0.402 38.583 38.460 -0.465 0.000 1.282 342 Y HN -0.107 nan 8.280 nan 0.000 0.529 343 N N 1.355 119.929 118.700 -0.210 0.000 2.705 343 N HA -0.131 4.593 4.740 -0.027 0.000 0.255 343 N C -2.907 172.511 175.510 -0.154 0.000 1.008 343 N CA 0.144 53.095 53.050 -0.165 0.000 0.742 343 N CB -0.393 38.014 38.487 -0.134 0.000 0.906 343 N HN 0.148 nan 8.380 nan 0.000 0.541 344 P HA 0.149 nan 4.420 nan 0.000 0.271 344 P C -1.706 175.635 177.300 0.069 0.000 1.218 344 P CA -1.092 62.025 63.100 0.029 0.000 0.780 344 P CB 0.594 32.367 31.700 0.122 0.000 0.901 345 P HA -0.075 nan 4.420 nan 0.000 0.216 345 P C 0.060 177.420 177.300 0.101 0.000 1.153 345 P CA 1.526 64.690 63.100 0.106 0.000 0.848 345 P CB 0.463 32.246 31.700 0.139 0.000 0.787 346 E N -1.091 119.205 120.200 0.160 0.000 2.317 346 E HA 0.508 4.842 4.350 -0.027 0.000 0.270 346 E C -1.270 175.440 176.600 0.182 0.000 0.885 346 E CA -0.950 55.527 56.400 0.128 0.000 0.760 346 E CB 2.932 32.743 29.700 0.185 0.000 1.227 346 E HN -0.291 nan 8.360 nan 0.000 0.434 347 V N 2.411 122.355 119.914 0.051 0.000 2.735 347 V HA 0.449 4.553 4.120 -0.027 0.000 0.310 347 V C -1.349 174.725 176.094 -0.033 0.000 1.061 347 V CA -0.839 61.535 62.300 0.124 0.000 0.913 347 V CB 1.153 33.026 31.823 0.083 0.000 1.005 347 V HN 0.591 nan 8.190 nan 0.000 0.428 348 Y N 2.791 123.183 120.300 0.154 0.000 2.485 348 Y HA 0.575 5.109 4.550 -0.027 0.000 0.345 348 Y C 0.001 175.993 175.900 0.154 0.000 0.998 348 Y CA -1.091 57.066 58.100 0.095 0.000 1.059 348 Y CB 1.896 40.362 38.460 0.010 0.000 1.234 348 Y HN 0.345 nan 8.280 nan 0.000 0.461 349 I N 2.891 123.662 120.570 0.336 0.000 2.308 349 I HA 0.062 4.216 4.170 -0.027 0.000 0.293 349 I C 1.055 177.311 176.117 0.232 0.000 1.078 349 I CA 0.104 61.566 61.300 0.271 0.000 1.292 349 I CB 0.612 38.788 38.000 0.293 0.000 1.423 349 I HN 0.823 nan 8.210 nan 0.000 0.493 350 T N 2.378 117.017 114.554 0.143 0.000 3.057 350 T HA 0.247 4.581 4.350 -0.027 0.000 0.254 350 T C 0.521 175.231 174.700 0.018 0.000 1.094 350 T CA 0.107 62.188 62.100 -0.031 0.000 1.088 350 T CB 0.369 69.173 68.868 -0.106 0.000 0.934 350 T HN 0.561 nan 8.240 nan 0.000 0.497 351 E N 0.885 121.120 120.200 0.059 0.000 2.347 351 E HA 0.424 4.758 4.350 -0.027 0.000 0.285 351 E C -1.520 174.998 176.600 -0.136 0.000 0.925 351 E CA -0.700 55.746 56.400 0.076 0.000 0.779 351 E CB 1.886 31.674 29.700 0.146 0.000 1.233 351 E HN 0.239 nan 8.360 nan 0.000 0.414 352 N N 1.839 120.451 118.700 -0.146 0.000 2.452 352 N HA 0.591 5.315 4.740 -0.027 0.000 0.277 352 N C -1.258 174.303 175.510 0.084 0.000 1.078 352 N CA -0.260 52.664 53.050 -0.210 0.000 0.947 352 N CB 2.187 40.695 38.487 0.035 0.000 1.655 352 N HN 0.649 nan 8.380 nan 0.000 0.490 353 G N 0.775 109.674 108.800 0.165 0.000 2.430 353 G HA2 0.728 4.672 3.960 -0.027 0.000 0.300 353 G HA3 0.728 4.672 3.960 -0.027 0.000 0.300 353 G C -2.116 172.847 174.900 0.105 0.000 1.330 353 G CA -0.038 45.283 45.100 0.368 0.000 0.813 353 G HN 0.745 nan 8.290 nan 0.000 0.487 354 A N -1.469 121.315 122.820 -0.060 0.000 2.606 354 A HA 1.006 5.310 4.320 -0.027 0.000 0.293 354 A C -0.448 176.607 177.584 -0.882 0.000 1.082 354 A CA 0.208 51.895 52.037 -0.583 0.000 0.685 354 A CB 1.335 19.619 19.000 -1.193 0.000 1.284 354 A HN 2.436 nan 8.150 nan 0.000 0.408 355 A N 0.655 122.626 122.820 -1.416 0.000 2.304 355 A HA 0.868 5.172 4.320 -0.027 0.000 0.323 355 A C -1.174 175.754 177.584 -1.092 0.000 1.195 355 A CA -0.189 51.056 52.037 -1.320 0.000 0.826 355 A CB 0.081 18.176 19.000 -1.508 0.000 1.184 355 A HN 0.869 nan 8.150 nan 0.000 0.496 356 F N -0.109 119.654 119.950 -0.312 0.000 2.643 356 F HA 0.327 4.838 4.527 -0.027 0.000 0.314 356 F C 0.226 175.957 175.800 -0.115 0.000 1.096 356 F CA -0.946 56.948 58.000 -0.176 0.000 0.953 356 F CB 1.858 40.789 39.000 -0.115 0.000 1.345 356 F HN 0.566 nan 8.300 nan 0.000 0.468 357 D N 1.008 121.498 120.400 0.151 0.000 2.490 357 D HA -0.012 4.612 4.640 -0.027 0.000 0.255 357 D C -0.569 175.794 176.300 0.104 0.000 1.248 357 D CA 0.332 54.383 54.000 0.085 0.000 0.887 357 D CB -0.708 40.130 40.800 0.063 0.000 0.978 357 D HN 0.375 nan 8.370 nan 0.000 0.491 358 D N 1.057 121.538 120.400 0.136 0.000 3.046 358 D HA -0.092 4.532 4.640 -0.027 0.000 0.213 358 D C 0.712 177.109 176.300 0.161 0.000 1.074 358 D CA 0.664 54.757 54.000 0.155 0.000 0.785 358 D CB 0.764 41.714 40.800 0.250 0.000 1.160 358 D HN 0.039 nan 8.370 nan 0.000 0.524 359 V N -0.660 119.264 119.914 0.016 0.000 2.735 359 V HA 0.442 4.546 4.120 -0.027 0.000 0.310 359 V C 0.173 176.113 176.094 -0.257 0.000 1.061 359 V CA -1.240 61.017 62.300 -0.071 0.000 0.913 359 V CB 1.922 33.726 31.823 -0.031 0.000 1.005 359 V HN 0.241 nan 8.190 nan 0.000 0.428 360 V N 2.919 122.614 119.914 -0.365 0.000 2.470 360 V HA 0.271 4.375 4.120 -0.027 0.000 0.276 360 V C 0.900 176.861 176.094 -0.222 0.000 1.040 360 V CA 0.398 62.469 62.300 -0.382 0.000 1.008 360 V CB 0.547 32.141 31.823 -0.382 0.000 0.990 360 V HN 1.028 nan 8.190 nan 0.000 0.477 361 S N 3.677 119.241 115.700 -0.226 0.000 2.624 361 S HA 0.354 4.808 4.470 -0.027 0.000 0.263 361 S C 1.716 176.257 174.600 -0.098 0.000 1.287 361 S CA 0.096 58.215 58.200 -0.135 0.000 0.990 361 S CB 1.251 64.376 63.200 -0.125 0.000 0.950 361 S HN 0.987 nan 8.310 nan 0.000 0.561 362 E N 1.415 121.585 120.200 -0.050 0.000 2.097 362 E HA -0.253 4.081 4.350 -0.027 0.000 0.196 362 E C 1.228 177.807 176.600 -0.035 0.000 1.000 362 E CA 1.806 58.184 56.400 -0.036 0.000 0.804 362 E CB -1.172 nan 29.700 nan 0.000 0.740 362 E HN 0.833 nan 8.360 nan 0.000 0.454 363 D N -1.385 119.001 120.400 -0.024 0.000 2.392 363 D HA 0.188 4.811 4.640 -0.027 0.000 0.228 363 D C 1.449 177.723 176.300 -0.044 0.000 1.003 363 D CA 1.064 55.056 54.000 -0.014 0.000 0.917 363 D CB -0.501 40.320 40.800 0.036 0.000 0.890 363 D HN 0.989 nan 8.370 nan 0.000 0.532 364 G N -0.250 108.500 108.800 -0.083 0.000 2.159 364 G HA2 -0.330 3.614 3.960 -0.027 0.000 0.256 364 G HA3 -0.330 3.614 3.960 -0.027 0.000 0.256 364 G C 0.358 175.179 174.900 -0.132 0.000 0.977 364 G CA 0.217 45.257 45.100 -0.100 0.000 0.652 364 G HN 0.547 nan 8.290 nan 0.000 0.531 365 R N -1.429 118.959 120.500 -0.187 0.000 2.923 365 R HA 0.729 5.053 4.340 -0.027 0.000 0.252 365 R C -0.689 175.354 176.300 -0.429 0.000 1.130 365 R CA -0.735 55.224 56.100 -0.235 0.000 1.043 365 R CB 1.966 32.182 30.300 -0.141 0.000 1.205 365 R HN 0.103 nan 8.270 nan 0.000 0.495 366 V N 2.561 122.259 119.914 -0.359 0.000 2.376 366 V HA 0.249 4.353 4.120 -0.027 0.000 0.287 366 V C -0.936 175.035 176.094 -0.206 0.000 1.015 366 V CA -0.818 61.288 62.300 -0.323 0.000 0.834 366 V CB 1.188 32.889 31.823 -0.203 0.000 1.001 366 V HN 0.634 nan 8.190 nan 0.000 0.428 367 H N 4.504 123.562 119.070 -0.020 0.000 2.690 367 H HA 0.374 4.914 4.556 -0.027 0.000 0.289 367 H C -0.450 174.859 175.328 -0.032 0.000 1.089 367 H CA -0.873 55.169 56.048 -0.011 0.000 1.299 367 H CB 0.906 30.655 29.762 -0.021 0.000 1.405 367 H HN 0.767 nan 8.280 nan 0.000 0.463 368 D N 2.521 122.969 120.400 0.079 0.000 2.456 368 D HA 0.023 4.647 4.640 -0.027 0.000 0.287 368 D C 0.963 177.219 176.300 -0.074 0.000 1.186 368 D CA -0.719 53.273 54.000 -0.014 0.000 0.916 368 D CB 1.009 41.822 40.800 0.021 0.000 1.029 368 D HN 0.183 nan 8.370 nan 0.000 0.498 369 Q N 1.789 121.528 119.800 -0.102 0.000 2.124 369 Q HA -0.194 4.130 4.340 -0.027 0.000 0.202 369 Q C 1.484 177.356 176.000 -0.213 0.000 0.977 369 Q CA 1.934 57.649 55.803 -0.147 0.000 0.850 369 Q CB -0.121 28.545 28.738 -0.121 0.000 0.901 369 Q HN 0.533 nan 8.270 nan 0.000 0.429 370 N N -0.237 118.269 118.700 -0.325 0.000 2.104 370 N HA -0.220 4.504 4.740 -0.027 0.000 0.190 370 N C 1.625 176.897 175.510 -0.396 0.000 1.024 370 N CA 1.734 54.452 53.050 -0.553 0.000 0.853 370 N CB -0.617 37.204 38.487 -1.110 0.000 1.008 370 N HN 0.244 nan 8.380 nan 0.000 0.424 371 R N 0.193 120.563 120.500 -0.216 0.000 2.090 371 R HA 0.175 4.499 4.340 -0.027 0.000 0.228 371 R C 2.149 178.489 176.300 0.066 0.000 1.110 371 R CA 0.718 56.927 56.100 0.183 0.000 0.973 371 R CB -0.178 30.258 30.300 0.226 0.000 0.869 371 R HN 0.243 nan 8.270 nan 0.000 0.440 372 I N 1.086 121.556 120.570 -0.166 0.000 2.179 372 I HA -0.298 3.856 4.170 -0.027 0.000 0.242 372 I C 1.524 177.341 176.117 -0.500 0.000 1.088 372 I CA 1.404 62.370 61.300 -0.556 0.000 1.357 372 I CB -0.344 37.244 38.000 -0.685 0.000 1.051 372 I HN 0.190 nan 8.210 nan 0.000 0.409 373 D N 0.087 120.346 120.400 -0.234 0.000 2.123 373 D HA -0.250 4.374 4.640 -0.027 0.000 0.196 373 D C 1.873 178.219 176.300 0.077 0.000 0.992 373 D CA 1.426 55.370 54.000 -0.092 0.000 0.833 373 D CB -0.525 40.250 40.800 -0.041 0.000 0.954 373 D HN 0.375 nan 8.370 nan 0.000 0.455 374 Y N 1.367 121.725 120.300 0.097 0.000 2.049 374 Y HA -0.215 4.319 4.550 -0.027 0.000 0.277 374 Y C 2.290 178.409 175.900 0.365 0.000 1.143 374 Y CA 1.545 59.825 58.100 0.300 0.000 1.115 374 Y CB -0.504 38.187 38.460 0.385 0.000 0.975 374 Y HN -0.105 nan 8.280 nan 0.000 0.487 375 L N 0.460 121.960 121.223 0.462 0.000 1.989 375 L HA -0.271 4.053 4.340 -0.027 0.000 0.211 375 L C 2.845 179.955 176.870 0.399 0.000 1.071 375 L CA 2.137 57.262 54.840 0.476 0.000 0.749 375 L CB -1.430 40.943 42.059 0.523 0.000 0.890 375 L HN 0.283 nan 8.230 nan 0.000 0.431 376 K N 0.511 121.038 120.400 0.211 0.000 2.032 376 K HA -0.259 4.045 4.320 -0.027 0.000 0.218 376 K C 2.240 178.976 176.600 0.228 0.000 1.054 376 K CA 2.247 58.724 56.287 0.316 0.000 0.941 376 K CB -1.696 30.855 32.500 0.085 0.000 0.720 376 K HN 0.476 nan 8.250 nan 0.000 0.449 377 A N 0.420 123.313 122.820 0.121 0.000 1.902 377 A HA -0.125 4.178 4.320 -0.027 0.000 0.217 377 A C 2.296 179.878 177.584 -0.003 0.000 1.181 377 A CA 2.169 54.219 52.037 0.022 0.000 0.623 377 A CB -0.606 18.358 19.000 -0.059 0.000 0.818 377 A HN 0.809 nan 8.150 nan 0.000 0.443 378 H N -0.367 118.743 119.070 0.067 0.000 2.333 378 H HA 0.067 4.607 4.556 -0.028 0.000 0.302 378 H C 1.940 177.414 175.328 0.243 0.000 1.075 378 H CA 1.735 57.868 56.048 0.141 0.000 1.348 378 H CB -0.192 29.656 29.762 0.143 0.000 1.393 378 H HN 0.434 nan 8.280 nan 0.000 0.509 379 I N 0.002 120.790 120.570 0.364 0.000 2.264 379 I HA -0.229 3.925 4.170 -0.027 0.000 0.248 379 I C 2.641 179.002 176.117 0.407 0.000 1.111 379 I CA 1.322 62.807 61.300 0.307 0.000 1.382 379 I CB -0.583 37.553 38.000 0.226 0.000 1.060 379 I HN 0.374 nan 8.210 nan 0.000 0.418 380 G N 0.015 108.976 108.800 0.269 0.000 2.422 380 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.218 380 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.218 380 G C 1.612 176.633 174.900 0.201 0.000 1.146 380 G CA 0.335 45.538 45.100 0.173 0.000 0.769 380 G HN 0.273 nan 8.290 nan 0.000 0.547 381 Q N 0.227 120.127 119.800 0.167 0.000 2.230 381 Q HA 0.162 4.486 4.340 -0.027 0.000 0.202 381 Q C 2.794 178.941 176.000 0.247 0.000 0.963 381 Q CA 1.062 56.951 55.803 0.143 0.000 0.866 381 Q CB -0.255 28.517 28.738 0.056 0.000 0.931 381 Q HN 0.472 nan 8.270 nan 0.000 0.452 382 A N -0.762 122.240 122.820 0.304 0.000 1.930 382 A HA -0.128 4.176 4.320 -0.027 0.000 0.215 382 A C 1.863 179.578 177.584 0.218 0.000 1.176 382 A CA 0.737 52.967 52.037 0.323 0.000 0.632 382 A CB -0.923 18.350 19.000 0.455 0.000 0.819 382 A HN 0.482 nan 8.150 nan 0.000 0.445 383 W N 1.176 122.432 121.300 -0.072 0.000 2.318 383 W HA -0.253 4.395 4.660 -0.019 0.000 0.313 383 W C 2.223 178.599 176.519 -0.240 0.000 1.221 383 W CA 2.503 59.557 57.345 -0.486 0.000 1.266 383 W CB -0.048 29.084 29.460 -0.547 0.000 1.150 383 W HN 0.294 nan 8.180 nan 0.000 0.496 384 K N 0.000 120.499 120.400 0.164 0.000 2.063 384 K HA -0.225 4.079 4.320 -0.027 0.000 0.208 384 K C 2.133 178.762 176.600 0.048 0.000 1.048 384 K CA 1.828 58.148 56.287 0.057 0.000 0.928 384 K CB -0.545 31.993 32.500 0.063 0.000 0.713 384 K HN 0.176 nan 8.250 nan 0.000 0.442 385 A N 1.289 124.212 122.820 0.171 0.000 1.902 385 A HA -0.148 4.155 4.320 -0.027 0.000 0.217 385 A C 2.085 179.629 177.584 -0.067 0.000 1.181 385 A CA 1.544 53.643 52.037 0.104 0.000 0.623 385 A CB -0.571 18.465 19.000 0.060 0.000 0.818 385 A HN 0.351 nan 8.150 nan 0.000 0.443 386 I N -0.188 120.286 120.570 -0.160 0.000 2.127 386 I HA -0.307 3.847 4.170 -0.027 0.000 0.241 386 I C 2.457 178.386 176.117 -0.313 0.000 1.075 386 I CA 1.390 62.543 61.300 -0.246 0.000 1.334 386 I CB -0.391 37.389 38.000 -0.367 0.000 1.040 386 I HN 0.332 nan 8.210 nan 0.000 0.405 387 Q N 0.816 120.329 119.800 -0.478 0.000 2.297 387 Q HA -0.199 4.125 4.340 -0.027 0.000 0.208 387 Q C 1.177 177.040 176.000 -0.227 0.000 0.981 387 Q CA 1.275 56.812 55.803 -0.443 0.000 0.876 387 Q CB -0.546 27.828 28.738 -0.608 0.000 0.921 387 Q HN 0.646 nan 8.270 nan 0.000 0.446 388 E N -0.582 119.529 120.200 -0.148 0.000 2.394 388 E HA 0.288 4.622 4.350 -0.027 0.000 0.191 388 E C 0.443 176.989 176.600 -0.090 0.000 1.044 388 E CA 0.208 56.560 56.400 -0.079 0.000 0.939 388 E CB 0.319 30.020 29.700 0.001 0.000 1.089 388 E HN 0.406 nan 8.360 nan 0.000 0.456 389 G N 1.028 109.761 108.800 -0.112 0.000 2.141 389 G HA2 -0.273 3.671 3.960 -0.027 0.000 0.242 389 G HA3 -0.273 3.671 3.960 -0.027 0.000 0.242 389 G C 0.378 175.226 174.900 -0.087 0.000 0.982 389 G CA -0.060 44.983 45.100 -0.094 0.000 0.662 389 G HN 0.206 nan 8.290 nan 0.000 0.527 390 V N 2.525 122.383 119.914 -0.094 0.000 2.479 390 V HA 0.307 4.411 4.120 -0.027 0.000 0.281 390 V C -0.733 175.328 176.094 -0.055 0.000 1.031 390 V CA -0.388 61.865 62.300 -0.080 0.000 1.038 390 V CB 1.243 33.015 31.823 -0.085 0.000 0.981 390 V HN 0.243 nan 8.190 nan 0.000 0.478 391 P HA 0.090 nan 4.420 nan 0.000 0.228 391 P C -0.297 176.977 177.300 -0.043 0.000 1.748 391 P CA -0.354 62.725 63.100 -0.034 0.000 0.909 391 P CB 0.057 31.744 31.700 -0.022 0.000 1.882 392 L N 1.789 123.008 121.223 -0.006 0.000 2.433 392 L HA 0.053 4.377 4.340 -0.027 0.000 0.275 392 L C 1.239 178.108 176.870 -0.003 0.000 1.128 392 L CA 0.714 55.571 54.840 0.028 0.000 0.875 392 L CB 0.368 42.534 42.059 0.177 0.000 1.171 392 L HN -0.101 nan 8.230 nan 0.000 0.463 393 K N 3.843 123.996 120.400 -0.411 0.000 2.353 393 K HA 0.485 4.789 4.320 -0.027 0.000 0.195 393 K C 0.506 176.458 176.600 -1.081 0.000 1.031 393 K CA 0.467 56.363 56.287 -0.652 0.000 1.079 393 K CB 0.747 32.760 32.500 -0.812 0.000 0.857 393 K HN 0.700 nan 8.250 nan 0.000 0.535 394 G N 0.308 108.426 108.800 -1.136 0.000 2.523 394 G HA2 0.414 4.358 3.960 -0.027 0.000 0.291 394 G HA3 0.414 4.358 3.960 -0.027 0.000 0.291 394 G C -2.328 172.317 174.900 -0.424 0.000 1.450 394 G CA -0.673 43.737 45.100 -1.151 0.000 0.790 394 G HN 0.011 nan 8.290 nan 0.000 0.496 395 Y N -0.055 119.922 120.300 -0.538 0.000 2.399 395 Y HA 0.719 5.255 4.550 -0.023 0.000 0.327 395 Y C -2.066 173.799 175.900 -0.058 0.000 1.111 395 Y CA -1.490 56.609 58.100 -0.003 0.000 1.047 395 Y CB 1.616 40.201 38.460 0.209 0.000 1.259 395 Y HN 0.482 nan 8.280 nan 0.000 0.434 396 F N 5.493 125.235 119.950 -0.347 0.000 2.493 396 F HA 0.562 5.075 4.527 -0.023 0.000 0.329 396 F C -0.524 175.098 175.800 -0.297 0.000 1.126 396 F CA -1.185 56.715 58.000 -0.167 0.000 0.937 396 F CB 1.753 40.684 39.000 -0.115 0.000 1.146 396 F HN 0.215 nan 8.300 nan 0.000 0.442 397 V N 3.594 123.517 119.914 0.014 0.000 2.555 397 V HA -0.032 4.072 4.120 -0.027 0.000 0.286 397 V C -0.356 175.825 176.094 0.146 0.000 1.044 397 V CA -0.542 61.763 62.300 0.008 0.000 1.026 397 V CB 0.829 32.537 31.823 -0.191 0.000 0.981 397 V HN 0.731 nan 8.190 nan 0.000 0.480 398 W N 5.836 127.180 121.300 0.073 0.000 2.308 398 W HA 0.561 5.205 4.660 -0.027 0.000 0.311 398 W C -0.026 176.619 176.519 0.210 0.000 1.088 398 W CA -0.050 57.376 57.345 0.135 0.000 1.309 398 W CB 1.548 31.122 29.460 0.191 0.000 1.229 398 W HN 0.628 nan 8.180 nan 0.000 0.427 399 S N 4.078 119.652 115.700 -0.211 0.000 2.661 399 S HA 0.296 4.749 4.470 -0.027 0.000 0.285 399 S C 0.384 174.814 174.600 -0.283 0.000 1.138 399 S CA -0.700 57.089 58.200 -0.684 0.000 0.855 399 S CB 1.445 63.783 63.200 -1.438 0.000 1.136 399 S HN 0.510 nan 8.310 nan 0.000 0.484 400 L N 2.280 123.360 121.223 -0.237 0.000 2.012 400 L HA 0.305 4.629 4.340 -0.027 0.000 0.210 400 L C -0.026 176.772 176.870 -0.120 0.000 1.073 400 L CA 1.973 56.745 54.840 -0.113 0.000 0.748 400 L CB -0.461 41.560 42.059 -0.063 0.000 0.891 400 L HN 0.633 nan 8.230 nan 0.000 0.431 401 L N -0.145 120.977 121.223 -0.169 0.000 2.342 401 L HA 0.360 4.684 4.340 -0.027 0.000 0.271 401 L C -0.455 176.353 176.870 -0.103 0.000 1.008 401 L CA -1.239 53.531 54.840 -0.116 0.000 0.818 401 L CB 1.295 43.304 42.059 -0.083 0.000 1.296 401 L HN -0.100 nan 8.230 nan 0.000 0.427 402 D N 2.041 122.396 120.400 -0.075 0.000 2.478 402 D HA 0.151 4.775 4.640 -0.027 0.000 0.234 402 D C -0.432 175.944 176.300 0.127 0.000 1.154 402 D CA 0.702 54.699 54.000 -0.004 0.000 0.874 402 D CB 0.552 41.261 40.800 -0.152 0.000 1.198 402 D HN 0.671 nan 8.370 nan 0.000 0.455 403 N N -0.741 118.095 118.700 0.227 0.000 3.364 403 N HA 0.204 4.928 4.740 -0.027 0.000 0.294 403 N C -1.380 174.224 175.510 0.156 0.000 1.562 403 N CA -0.899 52.297 53.050 0.243 0.000 0.862 403 N CB 0.094 38.611 38.487 0.050 0.000 1.691 403 N HN 0.200 nan 8.380 nan 0.000 0.572 404 F N 0.979 120.810 119.950 -0.199 0.000 2.502 404 F HA 0.251 4.762 4.527 -0.027 0.000 0.361 404 F C 0.783 176.182 175.800 -0.667 0.000 1.157 404 F CA -0.264 57.311 58.000 -0.708 0.000 1.096 404 F CB 0.329 38.896 39.000 -0.723 0.000 1.141 404 F HN 0.642 nan 8.300 nan 0.000 0.579 405 E N 7.194 126.881 120.200 -0.855 0.000 2.452 405 E HA 0.155 4.489 4.350 -0.027 0.000 0.293 405 E C -0.199 175.997 176.600 -0.674 0.000 1.535 405 E CA 0.055 56.075 56.400 -0.634 0.000 1.816 405 E CB -0.577 29.033 29.700 -0.150 0.000 1.494 405 E HN 0.732 nan 8.360 nan 0.000 0.464 406 W N 0.165 120.846 121.300 -1.030 0.000 2.152 406 W HA -0.469 4.175 4.660 -0.027 0.000 0.285 406 W C 1.780 178.063 176.519 -0.392 0.000 1.275 406 W CA 0.581 57.458 57.345 -0.780 0.000 1.220 406 W CB -1.677 27.556 29.460 -0.379 0.000 0.889 406 W HN 0.252 nan 8.180 nan 0.000 0.529 407 A N 0.063 123.143 122.820 0.434 0.000 2.125 407 A HA -0.140 4.164 4.320 -0.027 0.000 0.219 407 A C 1.579 179.239 177.584 0.127 0.000 1.156 407 A CA 1.989 54.262 52.037 0.392 0.000 0.671 407 A CB -0.548 18.745 19.000 0.488 0.000 0.794 407 A HN 0.461 nan 8.150 nan 0.000 0.459 408 E N -0.621 119.582 120.200 0.005 0.000 2.435 408 E HA 0.202 4.536 4.350 -0.027 0.000 0.195 408 E C 1.507 177.998 176.600 -0.181 0.000 1.029 408 E CA 0.600 56.965 56.400 -0.059 0.000 0.865 408 E CB -0.495 29.181 29.700 -0.040 0.000 0.833 408 E HN 0.635 nan 8.360 nan 0.000 0.510 409 G N 1.248 109.793 108.800 -0.425 0.000 2.574 409 G HA2 -0.359 3.585 3.960 -0.027 0.000 0.282 409 G HA3 -0.359 3.585 3.960 -0.027 0.000 0.282 409 G C 0.437 174.984 174.900 -0.587 0.000 1.257 409 G CA 0.469 45.205 45.100 -0.607 0.000 0.956 409 G HN 0.302 nan 8.290 nan 0.000 0.560 410 Y N 1.665 121.889 120.300 -0.128 0.000 2.578 410 Y HA 0.198 4.731 4.550 -0.027 0.000 0.297 410 Y C 3.007 178.882 175.900 -0.041 0.000 1.176 410 Y CA 1.339 59.350 58.100 -0.149 0.000 1.315 410 Y CB -0.127 38.107 38.460 -0.377 0.000 1.031 410 Y HN 0.627 nan 8.280 nan 0.000 0.524 411 S N -0.735 114.986 115.700 0.036 0.000 2.547 411 S HA -0.018 4.436 4.470 -0.027 0.000 0.235 411 S C 0.457 175.054 174.600 -0.004 0.000 0.980 411 S CA 0.299 58.518 58.200 0.031 0.000 0.941 411 S CB -0.122 63.080 63.200 0.003 0.000 0.763 411 S HN -0.001 nan 8.310 nan 0.000 0.532 412 K N 1.531 121.924 120.400 -0.013 0.000 2.397 412 K HA 0.432 4.736 4.320 -0.027 0.000 0.253 412 K C -1.000 175.595 176.600 -0.008 0.000 0.932 412 K CA -0.283 55.964 56.287 -0.068 0.000 0.795 412 K CB 1.874 34.327 32.500 -0.077 0.000 1.159 412 K HN 0.222 nan 8.250 nan 0.000 0.424 413 R N 2.565 122.990 120.500 -0.125 0.000 2.288 413 R HA 0.360 4.684 4.340 -0.027 0.000 0.326 413 R C 0.086 176.288 176.300 -0.163 0.000 0.959 413 R CA -0.266 55.797 56.100 -0.062 0.000 0.834 413 R CB 0.544 30.807 30.300 -0.060 0.000 1.157 413 R HN 0.517 nan 8.270 nan 0.000 0.470 414 F N 0.170 120.121 119.950 0.001 0.000 2.720 414 F HA 0.224 4.734 4.527 -0.028 0.000 0.301 414 F C 1.691 177.485 175.800 -0.009 0.000 1.103 414 F CA -0.275 57.753 58.000 0.047 0.000 1.291 414 F CB 0.794 39.948 39.000 0.258 0.000 1.086 414 F HN 0.597 nan 8.300 nan 0.000 0.592 415 G N 0.931 109.783 108.800 0.087 0.000 2.636 415 G HA2 0.285 4.229 3.960 -0.027 0.000 0.246 415 G HA3 0.285 4.229 3.960 -0.027 0.000 0.246 415 G C 0.918 175.835 174.900 0.028 0.000 1.216 415 G CA -0.300 44.798 45.100 -0.003 0.000 0.854 415 G HN 0.393 nan 8.290 nan 0.000 0.572 416 I N -1.906 118.667 120.570 0.005 0.000 3.860 416 I HA 0.315 4.469 4.170 -0.027 0.000 0.319 416 I C -0.304 175.804 176.117 -0.015 0.000 1.279 416 I CA -0.175 61.137 61.300 0.021 0.000 1.220 416 I CB 0.253 38.271 38.000 0.029 0.000 1.027 416 I HN 0.007 nan 8.210 nan 0.000 0.428 417 V N 1.280 121.178 119.914 -0.026 0.000 2.448 417 V HA 0.307 4.411 4.120 -0.027 0.000 0.295 417 V C -0.876 175.217 176.094 -0.002 0.000 1.025 417 V CA -0.684 61.599 62.300 -0.028 0.000 0.859 417 V CB 1.398 33.190 31.823 -0.051 0.000 0.988 417 V HN 0.178 nan 8.190 nan 0.000 0.431 418 Y N 4.424 124.662 120.300 -0.104 0.000 2.319 418 Y HA 0.555 5.088 4.550 -0.027 0.000 0.328 418 Y C -0.135 175.656 175.900 -0.182 0.000 1.133 418 Y CA -0.079 57.945 58.100 -0.127 0.000 1.265 418 Y CB 1.408 39.800 38.460 -0.112 0.000 1.218 418 Y HN 0.414 nan 8.280 nan 0.000 0.508 419 V N 6.484 126.044 119.914 -0.590 0.000 2.384 419 V HA 0.143 4.247 4.120 -0.027 0.000 0.287 419 V C -0.575 175.047 176.094 -0.787 0.000 1.020 419 V CA -1.036 60.925 62.300 -0.567 0.000 0.850 419 V CB 1.495 32.951 31.823 -0.611 0.000 0.987 419 V HN 0.703 nan 8.190 nan 0.000 0.436 420 D N 3.696 123.914 120.400 -0.304 0.000 2.365 420 D HA 0.156 4.780 4.640 -0.027 0.000 0.237 420 D C 0.339 176.501 176.300 -0.230 0.000 1.190 420 D CA -0.104 53.792 54.000 -0.173 0.000 0.867 420 D CB 0.947 41.762 40.800 0.025 0.000 1.050 420 D HN 0.506 nan 8.370 nan 0.000 0.491 421 Y N 1.539 121.783 120.300 -0.092 0.000 2.352 421 Y HA -0.185 4.349 4.550 -0.026 0.000 0.292 421 Y C 2.691 178.530 175.900 -0.102 0.000 1.136 421 Y CA 0.932 58.944 58.100 -0.146 0.000 1.227 421 Y CB -0.474 37.836 38.460 -0.251 0.000 0.991 421 Y HN 0.433 nan 8.280 nan 0.000 0.545 422 S N -0.977 114.760 115.700 0.061 0.000 2.402 422 S HA -0.149 4.305 4.470 -0.027 0.000 0.229 422 S C 1.778 176.385 174.600 0.012 0.000 1.021 422 S CA 1.619 59.837 58.200 0.030 0.000 0.974 422 S CB -0.807 62.410 63.200 0.028 0.000 0.800 422 S HN 0.530 nan 8.310 nan 0.000 0.484 423 T N -3.846 110.708 114.554 0.000 0.000 2.975 423 T HA 0.293 4.627 4.350 -0.027 0.000 0.257 423 T C 0.327 175.016 174.700 -0.017 0.000 1.003 423 T CA 0.119 62.214 62.100 -0.009 0.000 0.932 423 T CB 0.091 68.953 68.868 -0.010 0.000 1.087 423 T HN 0.170 nan 8.240 nan 0.000 0.512 424 Q N 0.346 120.129 119.800 -0.028 0.000 2.503 424 Q HA -0.136 4.188 4.340 -0.027 0.000 0.267 424 Q C -0.086 175.884 176.000 -0.049 0.000 1.030 424 Q CA 0.851 56.633 55.803 -0.036 0.000 1.041 424 Q CB -2.364 26.369 28.738 -0.009 0.000 1.406 424 Q HN 0.641 nan 8.270 nan 0.000 0.524 425 K N 0.739 121.109 120.400 -0.050 0.000 2.258 425 K HA 0.415 4.718 4.320 -0.027 0.000 0.284 425 K C -0.055 176.529 176.600 -0.027 0.000 1.051 425 K CA -0.382 55.886 56.287 -0.031 0.000 0.923 425 K CB 0.621 33.111 32.500 -0.016 0.000 1.046 425 K HN 0.138 nan 8.250 nan 0.000 0.474 426 R N 2.843 123.326 120.500 -0.027 0.000 2.340 426 R HA 0.486 4.810 4.340 -0.027 0.000 0.300 426 R C -0.235 176.065 176.300 -0.000 0.000 1.069 426 R CA -0.342 55.746 56.100 -0.021 0.000 0.984 426 R CB 0.305 30.584 30.300 -0.034 0.000 1.003 426 R HN 0.650 nan 8.270 nan 0.000 0.459 427 I N 2.918 123.504 120.570 0.026 0.000 2.517 427 I HA 0.156 4.310 4.170 -0.027 0.000 0.280 427 I C -0.599 175.512 176.117 -0.010 0.000 1.061 427 I CA -0.907 60.399 61.300 0.009 0.000 1.091 427 I CB 1.874 39.861 38.000 -0.021 0.000 1.205 427 I HN 0.181 nan 8.210 nan 0.000 0.459 428 V N 6.518 126.388 119.914 -0.073 0.000 2.644 428 V HA -0.042 4.062 4.120 -0.027 0.000 0.305 428 V C 0.783 176.764 176.094 -0.188 0.000 1.053 428 V CA 0.333 62.501 62.300 -0.221 0.000 1.186 428 V CB -0.006 31.507 31.823 -0.516 0.000 0.895 428 V HN 0.635 nan 8.190 nan 0.000 0.490 429 K N 3.381 123.702 120.400 -0.132 0.000 2.117 429 K HA 0.228 4.532 4.320 -0.027 0.000 0.240 429 K C 0.694 177.296 176.600 0.004 0.000 1.031 429 K CA -0.788 55.485 56.287 -0.024 0.000 0.909 429 K CB 0.437 32.960 32.500 0.038 0.000 1.097 429 K HN 0.518 nan 8.250 nan 0.000 0.492 430 D N 0.586 121.081 120.400 0.159 0.000 2.092 430 D HA -0.184 4.440 4.640 -0.027 0.000 0.193 430 D C 1.937 178.394 176.300 0.261 0.000 0.994 430 D CA 2.015 56.199 54.000 0.307 0.000 0.828 430 D CB -0.549 40.417 40.800 0.277 0.000 0.963 430 D HN 0.575 nan 8.370 nan 0.000 0.450 431 S N 0.081 115.891 115.700 0.183 0.000 2.407 431 S HA -0.174 4.280 4.470 -0.027 0.000 0.235 431 S C 2.256 177.036 174.600 0.299 0.000 1.036 431 S CA 1.530 59.876 58.200 0.244 0.000 1.013 431 S CB -1.172 62.123 63.200 0.157 0.000 0.820 431 S HN 0.313 nan 8.310 nan 0.000 0.476 432 G N 0.481 109.346 108.800 0.107 0.000 2.440 432 G HA2 -0.158 3.786 3.960 -0.027 0.000 0.218 432 G HA3 -0.158 3.786 3.960 -0.027 0.000 0.218 432 G C 1.166 176.084 174.900 0.031 0.000 1.154 432 G CA 1.026 46.129 45.100 0.005 0.000 0.767 432 G HN 0.643 nan 8.290 nan 0.000 0.552 433 Y N -1.436 118.977 120.300 0.189 0.000 2.263 433 Y HA 0.069 4.603 4.550 -0.028 0.000 0.292 433 Y C 2.400 178.394 175.900 0.157 0.000 1.130 433 Y CA 0.273 58.455 58.100 0.135 0.000 1.179 433 Y CB -0.634 37.890 38.460 0.108 0.000 0.998 433 Y HN 0.381 nan 8.280 nan 0.000 0.532 434 W N -0.553 120.864 121.300 0.195 0.000 2.374 434 W HA -0.292 4.356 4.660 -0.020 0.000 0.288 434 W C 2.082 178.654 176.519 0.088 0.000 1.218 434 W CA 1.679 59.096 57.345 0.120 0.000 1.245 434 W CB -0.591 28.943 29.460 0.122 0.000 1.126 434 W HN 0.181 nan 8.180 nan 0.000 0.545 435 Y N 0.210 120.580 120.300 0.117 0.000 2.420 435 Y HA -0.030 4.507 4.550 -0.022 0.000 0.292 435 Y C 2.676 178.436 175.900 -0.233 0.000 1.119 435 Y CA 1.754 59.784 58.100 -0.117 0.000 1.229 435 Y CB -0.888 37.660 38.460 0.147 0.000 1.026 435 Y HN -0.117 nan 8.280 nan 0.000 0.554 436 S N 0.266 115.907 115.700 -0.099 0.000 2.374 436 S HA -0.222 4.232 4.470 -0.027 0.000 0.227 436 S C 1.868 176.285 174.600 -0.305 0.000 1.037 436 S CA 1.786 59.890 58.200 -0.161 0.000 1.024 436 S CB -0.325 62.884 63.200 0.014 0.000 0.861 436 S HN 0.577 nan 8.310 nan 0.000 0.456 437 N N 0.939 119.441 118.700 -0.330 0.000 2.062 437 N HA -0.047 4.677 4.740 -0.027 0.000 0.191 437 N C 1.846 177.015 175.510 -0.569 0.000 1.042 437 N CA 1.392 54.210 53.050 -0.387 0.000 0.845 437 N CB -1.105 37.163 38.487 -0.365 0.000 1.024 437 N HN 0.207 nan 8.380 nan 0.000 0.424 438 V N 1.169 120.575 119.914 -0.847 0.000 2.277 438 V HA -0.266 3.838 4.120 -0.027 0.000 0.255 438 V C 2.411 177.805 176.094 -1.166 0.000 1.074 438 V CA 1.602 63.263 62.300 -1.066 0.000 1.058 438 V CB -0.703 30.306 31.823 -1.357 0.000 0.656 438 V HN 0.100 nan 8.190 nan 0.000 0.449 439 V N -0.178 119.041 119.914 -1.158 0.000 2.358 439 V HA -0.221 3.883 4.120 -0.027 0.000 0.246 439 V C 2.862 178.682 176.094 -0.456 0.000 1.047 439 V CA 2.544 64.256 62.300 -0.981 0.000 1.035 439 V CB -1.092 30.323 31.823 -0.681 0.000 0.658 439 V HN 0.692 nan 8.190 nan 0.000 0.452 440 K N 0.286 120.472 120.400 -0.355 0.000 2.097 440 K HA -0.148 4.156 4.320 -0.027 0.000 0.205 440 K C 1.582 178.085 176.600 -0.163 0.000 1.050 440 K CA 1.785 57.956 56.287 -0.194 0.000 0.938 440 K CB -1.165 31.237 32.500 -0.162 0.000 0.718 440 K HN 0.729 nan 8.250 nan 0.000 0.442 441 N N 0.716 119.275 118.700 -0.236 0.000 2.449 441 N HA -0.074 4.650 4.740 -0.027 0.000 0.191 441 N C 0.075 175.529 175.510 -0.093 0.000 1.161 441 N CA 0.116 53.066 53.050 -0.168 0.000 0.863 441 N CB -0.021 38.333 38.487 -0.222 0.000 0.980 441 N HN 0.467 nan 8.380 nan 0.000 0.458 442 N N 1.012 119.668 118.700 -0.073 0.000 2.701 442 N HA -0.212 4.512 4.740 -0.027 0.000 0.257 442 N C -0.191 175.479 175.510 0.266 0.000 0.969 442 N CA 1.122 54.283 53.050 0.185 0.000 0.786 442 N CB -1.075 37.591 38.487 0.298 0.000 0.917 442 N HN 0.565 nan 8.380 nan 0.000 0.541 443 G N -2.226 106.533 108.800 -0.069 0.000 2.352 443 G HA2 0.279 4.223 3.960 -0.027 0.000 0.283 443 G HA3 0.279 4.223 3.960 -0.027 0.000 0.283 443 G C -1.430 173.362 174.900 -0.180 0.000 1.308 443 G CA -0.496 44.673 45.100 0.115 0.000 0.892 443 G HN 0.256 nan 8.290 nan 0.000 0.504 444 L N 0.603 121.779 121.223 -0.078 0.000 2.469 444 L HA 0.731 5.055 4.340 -0.027 0.000 0.253 444 L C 1.217 177.995 176.870 -0.153 0.000 1.143 444 L CA -0.135 54.611 54.840 -0.156 0.000 0.804 444 L CB 0.568 42.572 42.059 -0.092 0.000 1.214 444 L HN 0.912 nan 8.230 nan 0.000 0.476 445 E N 0.000 120.128 120.200 -0.119 0.000 2.725 445 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 445 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 445 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440