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 1bpd_1_A DATA FIRST_RESID 9 DATA SEQUENCE ETLNGGITDM LVELANFEKN VSQAIHKYNA YRKAASVIAK YPHKIKSGAE DATA SEQUENCE AKKLPGVGTK IAEKIDEFLA TGKLRKLEKI RQDDTSSSIN FLTRVTGIGP DATA SEQUENCE SAARKLVDEG IKTLEDLRKN EDKLNHHQRI GLKYFEDFEK RIPREEMLQM DATA SEQUENCE QDIVLNEVKK LDPEYIATVC GSFRRGAESS GDMDVLLTHP NFTSESSKQP DATA SEQUENCE KLLHRVVEQL QKVRFITDTL SKGETKFMGV CQLPSENXXX EYPHRRIDIR DATA SEQUENCE LIPKDQYYCG VLYFTGSDIF NKNMRAHALE KGFTINEYTI RPLGVTGVAG DATA SEQUENCE EPLPVDSEQD IFDYIQWRYR EPKDRSE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.610 176.600 0.016 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 T N 2.678 117.240 114.554 0.014 0.000 1.852 10 T HA -0.138 4.389 4.350 0.295 0.000 0.699 10 T C 1.313 176.036 174.700 0.039 0.000 0.995 10 T CA 0.778 62.892 62.100 0.022 0.000 3.772 10 T CB -0.717 68.165 68.868 0.024 0.000 1.553 10 T HN 0.451 nan 8.240 nan 0.000 0.307 11 L N 3.504 124.754 121.223 0.045 0.000 2.005 11 L HA -0.046 4.471 4.340 0.295 0.000 0.207 11 L C 2.135 179.057 176.870 0.087 0.000 1.072 11 L CA 2.126 57.004 54.840 0.065 0.000 0.744 11 L CB -0.766 41.335 42.059 0.070 0.000 0.895 11 L HN 0.620 nan 8.230 nan 0.000 0.433 12 N N 0.923 119.686 118.700 0.105 0.000 2.494 12 N HA -0.016 4.901 4.740 0.295 0.000 0.182 12 N C 1.979 177.550 175.510 0.101 0.000 1.076 12 N CA 0.556 53.678 53.050 0.120 0.000 0.908 12 N CB -0.157 38.421 38.487 0.153 0.000 0.967 12 N HN 0.531 nan 8.380 nan 0.000 0.449 13 G N 1.385 110.234 108.800 0.083 0.000 2.556 13 G HA2 -0.332 3.805 3.960 0.295 0.000 0.220 13 G HA3 -0.332 3.805 3.960 0.295 0.000 0.220 13 G C 1.524 176.476 174.900 0.086 0.000 1.156 13 G CA 1.260 46.402 45.100 0.070 0.000 0.766 13 G HN 0.390 nan 8.290 nan 0.000 0.583 14 G N 1.165 110.041 108.800 0.127 0.000 2.511 14 G HA2 -0.270 3.867 3.960 0.295 0.000 0.216 14 G HA3 -0.270 3.867 3.960 0.295 0.000 0.216 14 G C 1.835 176.874 174.900 0.232 0.000 1.218 14 G CA 1.158 46.385 45.100 0.212 0.000 0.788 14 G HN 0.684 nan 8.290 nan 0.000 0.560 15 I N 1.105 121.836 120.570 0.269 0.000 2.151 15 I HA -0.264 4.083 4.170 0.295 0.000 0.243 15 I C 2.822 178.927 176.117 -0.019 0.000 1.080 15 I CA 2.739 64.140 61.300 0.168 0.000 1.339 15 I CB -0.672 37.443 38.000 0.191 0.000 1.039 15 I HN 0.314 nan 8.210 nan 0.000 0.409 16 T N 0.104 114.672 114.554 0.023 0.000 2.607 16 T HA -0.231 4.296 4.350 0.295 0.000 0.267 16 T C 1.515 176.184 174.700 -0.053 0.000 1.049 16 T CA 1.777 63.874 62.100 -0.005 0.000 1.162 16 T CB -0.932 67.951 68.868 0.025 0.000 0.863 16 T HN 0.409 nan 8.240 nan 0.000 0.424 17 D N 1.025 121.399 120.400 -0.043 0.000 2.133 17 D HA -0.125 4.692 4.640 0.295 0.000 0.192 17 D C 2.047 178.252 176.300 -0.159 0.000 1.001 17 D CA 1.052 55.012 54.000 -0.067 0.000 0.844 17 D CB -0.520 40.266 40.800 -0.023 0.000 0.944 17 D HN 0.209 nan 8.370 nan 0.000 0.447 18 M N 0.279 119.696 119.600 -0.305 0.000 2.082 18 M HA -0.177 4.480 4.480 0.295 0.000 0.258 18 M C 2.040 178.107 176.300 -0.388 0.000 1.069 18 M CA 1.218 56.185 55.300 -0.555 0.000 1.102 18 M CB -0.582 31.225 32.600 -1.322 0.000 1.336 18 M HN 0.102 nan 8.290 nan 0.000 0.404 19 L N 0.393 121.442 121.223 -0.291 0.000 2.079 19 L HA -0.143 4.374 4.340 0.295 0.000 0.210 19 L C 2.568 179.349 176.870 -0.148 0.000 1.081 19 L CA 1.780 56.504 54.840 -0.193 0.000 0.752 19 L CB -1.167 40.843 42.059 -0.082 0.000 0.896 19 L HN 0.337 nan 8.230 nan 0.000 0.433 20 V N -0.900 118.950 119.914 -0.106 0.000 2.237 20 V HA -0.298 4.000 4.120 0.295 0.000 0.245 20 V C 2.367 178.424 176.094 -0.060 0.000 1.046 20 V CA 2.110 64.379 62.300 -0.050 0.000 1.007 20 V CB -0.413 31.401 31.823 -0.016 0.000 0.638 20 V HN 0.570 nan 8.190 nan 0.000 0.445 21 E N 0.442 120.585 120.200 -0.096 0.000 2.070 21 E HA -0.263 4.264 4.350 0.295 0.000 0.197 21 E C 2.023 178.551 176.600 -0.121 0.000 1.004 21 E CA 1.916 58.262 56.400 -0.090 0.000 0.805 21 E CB -0.639 29.006 29.700 -0.092 0.000 0.744 21 E HN 0.613 nan 8.360 nan 0.000 0.451 22 L N 0.537 121.627 121.223 -0.221 0.000 2.051 22 L HA -0.262 4.255 4.340 0.295 0.000 0.214 22 L C 2.072 178.752 176.870 -0.317 0.000 1.076 22 L CA 2.279 56.899 54.840 -0.366 0.000 0.758 22 L CB -0.624 41.060 42.059 -0.625 0.000 0.890 22 L HN 0.151 nan 8.230 nan 0.000 0.433 23 A N 0.073 122.794 122.820 -0.165 0.000 1.872 23 A HA -0.195 4.302 4.320 0.295 0.000 0.214 23 A C 2.112 179.813 177.584 0.196 0.000 1.187 23 A CA 1.354 53.464 52.037 0.121 0.000 0.614 23 A CB -1.017 18.085 19.000 0.170 0.000 0.826 23 A HN 0.758 nan 8.150 nan 0.000 0.442 24 N N -0.237 118.521 118.700 0.097 0.000 2.205 24 N HA -0.230 4.687 4.740 0.295 0.000 0.186 24 N C 1.823 177.341 175.510 0.014 0.000 1.015 24 N CA 2.414 55.495 53.050 0.052 0.000 0.862 24 N CB -1.030 37.468 38.487 0.017 0.000 0.986 24 N HN 0.462 nan 8.380 nan 0.000 0.429 25 F N 1.255 121.207 119.950 0.003 0.000 2.026 25 F HA -0.099 4.606 4.527 0.295 0.000 0.296 25 F C 2.792 178.607 175.800 0.024 0.000 1.133 25 F CA 2.093 60.091 58.000 -0.003 0.000 1.188 25 F CB -1.437 37.548 39.000 -0.025 0.000 0.968 25 F HN 0.167 nan 8.300 nan 0.000 0.476 26 E N -0.428 119.815 120.200 0.072 0.000 2.130 26 E HA -0.169 4.358 4.350 0.295 0.000 0.196 26 E C 2.086 178.730 176.600 0.073 0.000 0.998 26 E CA 1.706 58.169 56.400 0.106 0.000 0.806 26 E CB -0.375 29.443 29.700 0.197 0.000 0.738 26 E HN 0.720 nan 8.360 nan 0.000 0.459 27 K N -0.145 120.285 120.400 0.050 0.000 1.984 27 K HA -0.177 4.320 4.320 0.295 0.000 0.209 27 K C 2.251 178.805 176.600 -0.078 0.000 1.046 27 K CA 1.687 57.935 56.287 -0.065 0.000 0.934 27 K CB -0.440 31.880 32.500 -0.301 0.000 0.717 27 K HN 0.198 nan 8.250 nan 0.000 0.438 28 N N 0.560 119.216 118.700 -0.073 0.000 2.142 28 N HA -0.099 4.818 4.740 0.295 0.000 0.186 28 N C 2.015 177.507 175.510 -0.031 0.000 1.023 28 N CA 1.752 54.767 53.050 -0.058 0.000 0.852 28 N CB -0.787 37.667 38.487 -0.054 0.000 0.998 28 N HN 0.094 nan 8.380 nan 0.000 0.424 29 V N 0.420 120.325 119.914 -0.015 0.000 2.453 29 V HA -0.036 4.261 4.120 0.295 0.000 0.247 29 V C 1.391 177.486 176.094 0.001 0.000 1.048 29 V CA 1.583 63.881 62.300 -0.004 0.000 1.049 29 V CB -0.133 31.691 31.823 0.002 0.000 0.672 29 V HN 0.662 nan 8.190 nan 0.000 0.457 30 S N -0.594 115.110 115.700 0.006 0.000 2.816 30 S HA 0.359 5.006 4.470 0.295 0.000 0.253 30 S C 0.873 175.474 174.600 0.001 0.000 1.055 30 S CA 0.032 58.239 58.200 0.012 0.000 1.032 30 S CB 0.908 64.126 63.200 0.031 0.000 1.270 30 S HN 0.355 nan 8.310 nan 0.000 0.587 31 Q N 0.475 120.281 119.800 0.010 0.000 2.422 31 Q HA 0.457 4.974 4.340 0.295 0.000 0.255 31 Q C 0.529 176.523 176.000 -0.011 0.000 0.864 31 Q CA 0.594 56.393 55.803 -0.007 0.000 0.968 31 Q CB -0.462 28.277 28.738 0.002 0.000 1.130 31 Q HN 0.741 nan 8.270 nan 0.000 0.556 32 A N 2.585 125.420 122.820 0.025 0.000 2.513 32 A HA -0.093 4.404 4.320 0.295 0.000 0.293 32 A C 1.149 178.739 177.584 0.011 0.000 1.260 32 A CA 0.764 52.826 52.037 0.042 0.000 1.059 32 A CB -1.407 17.647 19.000 0.089 0.000 0.913 32 A HN 0.770 nan 8.150 nan 0.000 0.542 33 I N 0.953 121.427 120.570 -0.160 0.000 2.493 33 I HA -0.248 4.100 4.170 0.295 0.000 0.254 33 I C 1.744 177.772 176.117 -0.148 0.000 1.160 33 I CA 1.780 62.980 61.300 -0.165 0.000 1.445 33 I CB -0.223 37.547 38.000 -0.384 0.000 1.086 33 I HN 0.800 nan 8.210 nan 0.000 0.433 34 H N 1.048 120.174 119.070 0.093 0.000 2.307 34 H HA -0.049 4.680 4.556 0.288 0.000 0.303 34 H C 2.228 177.538 175.328 -0.028 0.000 1.073 34 H CA 1.620 57.679 56.048 0.018 0.000 1.338 34 H CB -0.115 29.648 29.762 0.002 0.000 1.389 34 H HN 0.243 nan 8.280 nan 0.000 0.503 35 K N 0.345 120.796 120.400 0.084 0.000 2.001 35 K HA -0.185 4.312 4.320 0.295 0.000 0.208 35 K C 2.244 178.862 176.600 0.030 0.000 1.048 35 K CA 1.504 57.779 56.287 -0.020 0.000 0.932 35 K CB -0.370 32.159 32.500 0.049 0.000 0.715 35 K HN 0.273 nan 8.250 nan 0.000 0.437 36 Y N 2.108 122.449 120.300 0.069 0.000 2.053 36 Y HA -0.317 4.407 4.550 0.290 0.000 0.277 36 Y C 1.724 177.665 175.900 0.069 0.000 1.159 36 Y CA 1.885 60.045 58.100 0.100 0.000 1.125 36 Y CB -0.978 37.502 38.460 0.034 0.000 0.969 36 Y HN 0.133 nan 8.280 nan 0.000 0.492 37 N N 0.196 118.460 118.700 -0.726 0.000 2.091 37 N HA -0.319 4.598 4.740 0.295 0.000 0.193 37 N C 1.980 177.232 175.510 -0.431 0.000 1.021 37 N CA 1.186 53.768 53.050 -0.779 0.000 0.862 37 N CB -0.398 37.948 38.487 -0.235 0.000 1.018 37 N HN 0.616 nan 8.380 nan 0.000 0.429 38 A N 0.632 123.301 122.820 -0.250 0.000 1.835 38 A HA -0.186 4.311 4.320 0.295 0.000 0.215 38 A C 1.807 179.307 177.584 -0.141 0.000 1.199 38 A CA 1.306 53.228 52.037 -0.192 0.000 0.615 38 A CB -1.183 17.671 19.000 -0.243 0.000 0.838 38 A HN 0.352 nan 8.150 nan 0.000 0.444 39 Y N 0.060 120.283 120.300 -0.127 0.000 2.193 39 Y HA -0.246 4.308 4.550 0.007 0.000 0.285 39 Y C 2.580 178.402 175.900 -0.131 0.000 1.166 39 Y CA 1.846 59.888 58.100 -0.097 0.000 1.181 39 Y CB -0.641 37.787 38.460 -0.053 0.000 0.976 39 Y HN 0.466 nan 8.280 nan 0.000 0.520 40 R N 0.886 121.327 120.500 -0.099 0.000 2.082 40 R HA -0.169 4.348 4.340 0.295 0.000 0.234 40 R C 2.348 178.577 176.300 -0.118 0.000 1.136 40 R CA 1.982 57.963 56.100 -0.199 0.000 0.935 40 R CB -0.431 29.472 30.300 -0.661 0.000 0.842 40 R HN -0.043 nan 8.270 nan 0.000 0.430 41 K N 0.438 120.754 120.400 -0.141 0.000 2.097 41 K HA -0.064 4.433 4.320 0.295 0.000 0.206 41 K C 1.822 178.400 176.600 -0.036 0.000 1.049 41 K CA 1.631 57.870 56.287 -0.080 0.000 0.933 41 K CB -0.425 32.025 32.500 -0.082 0.000 0.717 41 K HN 0.340 nan 8.250 nan 0.000 0.442 42 A N 1.142 123.947 122.820 -0.025 0.000 1.908 42 A HA -0.135 4.362 4.320 0.295 0.000 0.218 42 A C 2.426 180.016 177.584 0.010 0.000 1.181 42 A CA 2.327 54.363 52.037 -0.000 0.000 0.627 42 A CB -0.855 18.160 19.000 0.025 0.000 0.818 42 A HN 0.431 nan 8.150 nan 0.000 0.445 43 A N -0.611 122.216 122.820 0.010 0.000 1.884 43 A HA -0.236 4.261 4.320 0.295 0.000 0.219 43 A C 2.499 180.096 177.584 0.022 0.000 1.197 43 A CA 2.659 54.703 52.037 0.013 0.000 0.637 43 A CB -1.327 17.676 19.000 0.005 0.000 0.827 43 A HN 0.641 nan 8.150 nan 0.000 0.450 44 S N -1.183 114.525 115.700 0.013 0.000 2.365 44 S HA -0.189 4.458 4.470 0.295 0.000 0.221 44 S C 1.960 176.581 174.600 0.035 0.000 1.037 44 S CA 1.985 60.196 58.200 0.018 0.000 1.060 44 S CB -0.784 62.417 63.200 0.002 0.000 0.974 44 S HN 0.578 nan 8.310 nan 0.000 0.427 45 V N 2.251 122.183 119.914 0.029 0.000 2.287 45 V HA -0.172 4.125 4.120 0.295 0.000 0.248 45 V C 2.311 178.454 176.094 0.081 0.000 1.053 45 V CA 2.290 64.618 62.300 0.047 0.000 1.027 45 V CB -0.706 31.133 31.823 0.027 0.000 0.646 45 V HN 0.756 nan 8.190 nan 0.000 0.447 46 I N 0.287 120.894 120.570 0.062 0.000 2.493 46 I HA 0.029 4.376 4.170 0.295 0.000 0.254 46 I C 2.220 178.437 176.117 0.166 0.000 1.160 46 I CA 2.097 63.454 61.300 0.094 0.000 1.445 46 I CB -0.852 37.167 38.000 0.032 0.000 1.086 46 I HN 0.153 nan 8.210 nan 0.000 0.433 47 A N 1.258 124.143 122.820 0.108 0.000 1.929 47 A HA -0.118 4.379 4.320 0.295 0.000 0.216 47 A C 2.315 179.950 177.584 0.085 0.000 1.176 47 A CA 1.615 53.706 52.037 0.090 0.000 0.628 47 A CB -0.597 18.435 19.000 0.054 0.000 0.816 47 A HN 0.519 nan 8.150 nan 0.000 0.444 48 K N -1.654 118.801 120.400 0.091 0.000 2.097 48 K HA -0.116 4.381 4.320 0.295 0.000 0.206 48 K C 0.429 177.071 176.600 0.071 0.000 1.049 48 K CA 0.776 57.103 56.287 0.067 0.000 0.933 48 K CB -0.282 32.264 32.500 0.077 0.000 0.717 48 K HN 0.544 nan 8.250 nan 0.000 0.442 49 Y N 2.468 122.781 120.300 0.022 0.000 2.511 49 Y HA -0.021 4.709 4.550 0.300 0.000 0.332 49 Y C -1.828 174.086 175.900 0.023 0.000 1.177 49 Y CA -1.661 56.462 58.100 0.038 0.000 1.422 49 Y CB 0.956 39.446 38.460 0.050 0.000 1.271 49 Y HN -0.025 nan 8.280 nan 0.000 0.550 50 P HA 0.085 nan 4.420 nan 0.000 0.282 50 P C -0.836 176.177 177.300 -0.479 0.000 1.327 50 P CA 0.638 63.435 63.100 -0.504 0.000 0.949 50 P CB 0.684 32.019 31.700 -0.609 0.000 1.445 51 H N -0.030 118.844 119.070 -0.328 0.000 2.621 51 H HA 0.305 5.038 4.556 0.294 0.000 0.360 51 H C -0.055 175.450 175.328 0.294 0.000 1.163 51 H CA -0.914 55.187 56.048 0.089 0.000 1.194 51 H CB 2.163 31.998 29.762 0.121 0.000 1.649 51 H HN -0.149 nan 8.280 nan 0.000 0.532 52 K N 2.472 123.041 120.400 0.282 0.000 2.395 52 K HA 0.050 4.547 4.320 0.295 0.000 0.283 52 K C -0.111 176.609 176.600 0.200 0.000 1.068 52 K CA -0.170 56.237 56.287 0.201 0.000 1.039 52 K CB -0.121 32.451 32.500 0.119 0.000 0.924 52 K HN 0.388 nan 8.250 nan 0.000 0.468 53 I N 6.644 127.315 120.570 0.168 0.000 2.671 53 I HA -0.129 4.218 4.170 0.295 0.000 0.285 53 I C 1.313 177.464 176.117 0.057 0.000 1.148 53 I CA 0.148 61.492 61.300 0.073 0.000 1.386 53 I CB 0.509 38.519 38.000 0.017 0.000 1.406 53 I HN 0.575 nan 8.210 nan 0.000 0.540 54 K N 4.764 125.189 120.400 0.042 0.000 2.116 54 K HA 0.130 4.627 4.320 0.295 0.000 0.203 54 K C 0.744 177.351 176.600 0.012 0.000 1.052 54 K CA 0.659 56.963 56.287 0.028 0.000 0.952 54 K CB -0.116 32.399 32.500 0.026 0.000 0.729 54 K HN 0.770 nan 8.250 nan 0.000 0.446 55 S N -0.962 114.739 115.700 0.002 0.000 2.556 55 S HA 0.473 5.120 4.470 0.295 0.000 0.280 55 S C 0.706 175.300 174.600 -0.010 0.000 1.141 55 S CA -0.245 57.955 58.200 -0.000 0.000 0.883 55 S CB 0.911 64.109 63.200 -0.002 0.000 1.103 55 S HN 0.013 nan 8.310 nan 0.000 0.453 56 G N 1.170 109.972 108.800 0.003 0.000 2.516 56 G HA2 0.175 4.312 3.960 0.295 0.000 0.221 56 G HA3 0.175 4.312 3.960 0.295 0.000 0.221 56 G C 1.522 176.414 174.900 -0.015 0.000 1.107 56 G CA 1.941 47.040 45.100 -0.002 0.000 0.747 56 G HN 1.583 nan 8.290 nan 0.000 0.567 57 A N 1.031 123.844 122.820 -0.012 0.000 1.851 57 A HA -0.134 4.363 4.320 0.295 0.000 0.216 57 A C 2.161 179.729 177.584 -0.026 0.000 1.195 57 A CA 2.078 54.106 52.037 -0.014 0.000 0.622 57 A CB -0.640 18.354 19.000 -0.010 0.000 0.831 57 A HN 0.489 nan 8.150 nan 0.000 0.444 58 E N -0.068 120.112 120.200 -0.034 0.000 2.058 58 E HA -0.179 4.348 4.350 0.295 0.000 0.194 58 E C 2.140 178.695 176.600 -0.075 0.000 0.997 58 E CA 1.380 57.751 56.400 -0.049 0.000 0.801 58 E CB -0.380 29.286 29.700 -0.056 0.000 0.746 58 E HN 0.494 nan 8.360 nan 0.000 0.450 59 A N 1.319 124.086 122.820 -0.089 0.000 1.940 59 A HA -0.343 4.154 4.320 0.295 0.000 0.221 59 A C 2.447 179.984 177.584 -0.080 0.000 1.190 59 A CA 3.558 55.528 52.037 -0.112 0.000 0.647 59 A CB -1.463 17.491 19.000 -0.076 0.000 0.821 59 A HN 0.463 nan 8.150 nan 0.000 0.457 60 K N -0.031 120.339 120.400 -0.049 0.000 2.074 60 K HA -0.198 4.299 4.320 0.295 0.000 0.209 60 K C 2.064 178.642 176.600 -0.037 0.000 1.048 60 K CA 2.297 58.563 56.287 -0.035 0.000 0.926 60 K CB -0.779 31.707 32.500 -0.023 0.000 0.713 60 K HN 0.670 nan 8.250 nan 0.000 0.444 61 K N -0.811 119.565 120.400 -0.041 0.000 2.160 61 K HA -0.083 4.414 4.320 0.295 0.000 0.206 61 K C 0.831 177.413 176.600 -0.031 0.000 1.047 61 K CA 0.697 56.965 56.287 -0.032 0.000 0.930 61 K CB -0.497 31.985 32.500 -0.030 0.000 0.720 61 K HN 0.342 nan 8.250 nan 0.000 0.450 62 L N 1.547 122.738 121.223 -0.054 0.000 2.483 62 L HA 0.086 4.603 4.340 0.295 0.000 0.276 62 L C -2.307 174.546 176.870 -0.028 0.000 1.213 62 L CA -1.576 53.235 54.840 -0.049 0.000 0.843 62 L CB 0.338 42.331 42.059 -0.111 0.000 1.107 62 L HN -0.014 nan 8.230 nan 0.000 0.487 63 P HA 0.146 nan 4.420 nan 0.000 0.269 63 P C 0.659 177.951 177.300 -0.014 0.000 1.215 63 P CA 0.760 63.856 63.100 -0.007 0.000 0.780 63 P CB 0.588 32.293 31.700 0.008 0.000 0.898 64 G N 1.257 110.046 108.800 -0.019 0.000 2.587 64 G HA2 -0.315 3.822 3.960 0.295 0.000 0.246 64 G HA3 -0.315 3.822 3.960 0.295 0.000 0.246 64 G C 0.307 175.186 174.900 -0.036 0.000 1.058 64 G CA 0.539 45.622 45.100 -0.029 0.000 0.658 64 G HN 0.737 nan 8.290 nan 0.000 0.538 65 V N 2.454 122.349 119.914 -0.031 0.000 2.397 65 V HA 0.665 4.962 4.120 0.295 0.000 0.262 65 V C 0.988 177.063 176.094 -0.032 0.000 1.047 65 V CA 0.585 62.866 62.300 -0.031 0.000 1.003 65 V CB 0.407 32.210 31.823 -0.034 0.000 1.037 65 V HN 1.137 nan 8.190 nan 0.000 0.480 66 G N 3.968 112.745 108.800 -0.037 0.000 2.522 66 G HA2 0.313 4.450 3.960 0.295 0.000 0.304 66 G HA3 0.313 4.450 3.960 0.295 0.000 0.304 66 G C 0.760 175.644 174.900 -0.027 0.000 1.210 66 G CA 0.280 45.358 45.100 -0.038 0.000 0.960 66 G HN 0.852 nan 8.290 nan 0.000 0.497 67 T N -0.321 114.219 114.554 -0.024 0.000 2.624 67 T HA -0.214 4.313 4.350 0.295 0.000 0.268 67 T C 2.785 177.482 174.700 -0.005 0.000 1.041 67 T CA 3.428 65.520 62.100 -0.014 0.000 1.159 67 T CB -0.745 68.115 68.868 -0.015 0.000 0.863 67 T HN 0.789 nan 8.240 nan 0.000 0.434 68 K N 1.251 121.643 120.400 -0.013 0.000 1.988 68 K HA -0.103 4.394 4.320 0.295 0.000 0.221 68 K C 2.202 178.824 176.600 0.036 0.000 1.053 68 K CA 2.067 58.354 56.287 0.001 0.000 0.959 68 K CB -1.542 30.933 32.500 -0.041 0.000 0.728 68 K HN 0.671 nan 8.250 nan 0.000 0.447 69 I N 0.904 121.492 120.570 0.029 0.000 2.132 69 I HA -0.415 3.932 4.170 0.295 0.000 0.238 69 I C 2.948 179.110 176.117 0.074 0.000 1.012 69 I CA 2.033 63.379 61.300 0.077 0.000 1.288 69 I CB -0.799 37.219 38.000 0.031 0.000 0.997 69 I HN 0.538 nan 8.210 nan 0.000 0.402 70 A N 0.364 123.207 122.820 0.039 0.000 1.915 70 A HA -0.369 4.128 4.320 0.295 0.000 0.220 70 A C 2.421 180.032 177.584 0.046 0.000 1.198 70 A CA 3.472 55.527 52.037 0.030 0.000 0.647 70 A CB -1.443 17.563 19.000 0.011 0.000 0.825 70 A HN 0.574 nan 8.150 nan 0.000 0.456 71 E N -0.986 119.242 120.200 0.046 0.000 2.023 71 E HA -0.213 4.315 4.350 0.295 0.000 0.196 71 E C 2.337 178.981 176.600 0.074 0.000 1.003 71 E CA 3.129 59.560 56.400 0.051 0.000 0.809 71 E CB -1.398 28.329 29.700 0.045 0.000 0.755 71 E HN 1.001 nan 8.360 nan 0.000 0.449 72 K N 0.393 120.848 120.400 0.092 0.000 2.152 72 K HA 0.048 4.545 4.320 0.295 0.000 0.206 72 K C 2.300 178.976 176.600 0.128 0.000 1.048 72 K CA 1.460 57.812 56.287 0.107 0.000 0.933 72 K CB -0.800 31.778 32.500 0.131 0.000 0.721 72 K HN 0.553 nan 8.250 nan 0.000 0.447 73 I N 0.852 121.492 120.570 0.116 0.000 2.163 73 I HA -0.245 4.102 4.170 0.295 0.000 0.240 73 I C 2.073 178.286 176.117 0.159 0.000 1.081 73 I CA 1.510 62.894 61.300 0.140 0.000 1.353 73 I CB -0.184 37.868 38.000 0.087 0.000 1.054 73 I HN 0.394 nan 8.210 nan 0.000 0.407 74 D N 0.293 120.749 120.400 0.095 0.000 2.144 74 D HA -0.205 4.612 4.640 0.295 0.000 0.200 74 D C 1.996 178.332 176.300 0.061 0.000 0.978 74 D CA 1.072 55.109 54.000 0.061 0.000 0.833 74 D CB -0.096 40.725 40.800 0.035 0.000 0.961 74 D HN 0.404 nan 8.370 nan 0.000 0.470 75 E N -0.197 120.055 120.200 0.086 0.000 2.051 75 E HA -0.193 4.335 4.350 0.295 0.000 0.192 75 E C 2.013 178.667 176.600 0.092 0.000 0.991 75 E CA 0.644 57.090 56.400 0.077 0.000 0.799 75 E CB -0.152 29.597 29.700 0.081 0.000 0.748 75 E HN 0.171 nan 8.360 nan 0.000 0.449 76 F N 0.678 120.629 119.950 0.001 0.000 2.186 76 F HA -0.133 4.572 4.527 0.297 0.000 0.299 76 F C 1.768 177.568 175.800 -0.000 0.000 1.090 76 F CA 0.739 58.737 58.000 -0.003 0.000 1.307 76 F CB -0.032 38.963 39.000 -0.007 0.000 1.019 76 F HN 0.070 nan 8.300 nan 0.000 0.489 77 L N -0.170 121.011 121.223 -0.071 0.000 2.362 77 L HA 0.014 4.531 4.340 0.295 0.000 0.219 77 L C 2.173 178.953 176.870 -0.150 0.000 1.134 77 L CA 1.308 56.071 54.840 -0.129 0.000 0.807 77 L CB -1.678 40.379 42.059 -0.003 0.000 0.927 77 L HN 0.278 nan 8.230 nan 0.000 0.447 78 A N -1.915 120.835 122.820 -0.117 0.000 2.250 78 A HA 0.083 4.580 4.320 0.295 0.000 0.222 78 A C 1.073 178.586 177.584 -0.119 0.000 1.768 78 A CA 0.527 52.512 52.037 -0.087 0.000 0.660 78 A CB -0.771 18.207 19.000 -0.036 0.000 1.318 78 A HN 0.191 nan 8.150 nan 0.000 0.527 79 T N 0.882 115.383 114.554 -0.088 0.000 2.779 79 T HA 0.409 4.936 4.350 0.295 0.000 0.296 79 T C 0.884 175.494 174.700 -0.151 0.000 0.938 79 T CA 0.267 62.319 62.100 -0.079 0.000 1.119 79 T CB 0.461 69.314 68.868 -0.024 0.000 0.891 79 T HN 0.642 nan 8.240 nan 0.000 0.526 80 G N 3.582 112.273 108.800 -0.183 0.000 3.272 80 G HA2 0.450 4.587 3.960 0.295 0.000 0.220 80 G HA3 0.450 4.587 3.960 0.295 0.000 0.220 80 G C 0.319 175.176 174.900 -0.073 0.000 1.130 80 G CA 0.501 45.440 45.100 -0.267 0.000 1.657 80 G HN 1.055 nan 8.290 nan 0.000 0.557 81 K N -2.643 117.780 120.400 0.039 0.000 2.755 81 K HA 0.916 5.413 4.320 0.295 0.000 0.294 81 K C -1.534 175.223 176.600 0.262 0.000 1.060 81 K CA -0.075 56.356 56.287 0.241 0.000 0.845 81 K CB 0.443 33.007 32.500 0.108 0.000 1.539 81 K HN 1.533 nan 8.250 nan 0.000 0.379 82 L N 1.598 122.936 121.223 0.193 0.000 2.409 82 L HA 0.729 5.246 4.340 0.295 0.000 0.272 82 L C 1.196 178.101 176.870 0.059 0.000 0.980 82 L CA -0.245 54.669 54.840 0.123 0.000 0.826 82 L CB 1.080 43.194 42.059 0.091 0.000 1.268 82 L HN 0.970 nan 8.230 nan 0.000 0.407 83 R N 0.788 121.317 120.500 0.049 0.000 2.094 83 R HA -0.201 4.316 4.340 0.295 0.000 0.239 83 R C 2.235 178.547 176.300 0.020 0.000 1.137 83 R CA 2.442 58.560 56.100 0.031 0.000 0.943 83 R CB 0.062 30.378 30.300 0.027 0.000 0.850 83 R HN 0.866 nan 8.270 nan 0.000 0.433 84 K N 0.317 120.729 120.400 0.021 0.000 2.160 84 K HA -0.190 4.307 4.320 0.295 0.000 0.206 84 K C 2.112 178.707 176.600 -0.007 0.000 1.047 84 K CA 1.326 57.622 56.287 0.014 0.000 0.930 84 K CB -0.128 32.388 32.500 0.026 0.000 0.720 84 K HN 0.123 nan 8.250 nan 0.000 0.450 85 L N 1.460 122.672 121.223 -0.018 0.000 2.023 85 L HA -0.111 4.406 4.340 0.295 0.000 0.205 85 L C 2.185 179.045 176.870 -0.018 0.000 1.073 85 L CA 1.689 56.504 54.840 -0.040 0.000 0.745 85 L CB -0.433 41.594 42.059 -0.053 0.000 0.900 85 L HN 0.240 nan 8.230 nan 0.000 0.435 86 E N -0.100 120.102 120.200 0.004 0.000 2.370 86 E HA -0.372 4.155 4.350 0.295 0.000 0.205 86 E C 2.027 178.628 176.600 0.002 0.000 1.037 86 E CA 1.370 57.775 56.400 0.009 0.000 0.845 86 E CB -0.114 29.596 29.700 0.017 0.000 0.753 86 E HN 0.436 nan 8.360 nan 0.000 0.507 87 K N 0.637 121.035 120.400 -0.003 0.000 2.286 87 K HA -0.179 4.318 4.320 0.295 0.000 0.203 87 K C 2.138 178.734 176.600 -0.006 0.000 1.045 87 K CA 0.895 57.180 56.287 -0.004 0.000 0.935 87 K CB -0.190 32.307 32.500 -0.004 0.000 0.737 87 K HN 0.266 nan 8.250 nan 0.000 0.460 88 I N 2.033 122.598 120.570 -0.008 0.000 2.099 88 I HA -0.335 4.012 4.170 0.295 0.000 0.239 88 I C 2.208 178.324 176.117 -0.001 0.000 1.066 88 I CA 2.048 63.343 61.300 -0.008 0.000 1.324 88 I CB -0.521 37.471 38.000 -0.013 0.000 1.037 88 I HN 0.263 nan 8.210 nan 0.000 0.401 89 R N 1.595 122.096 120.500 0.002 0.000 2.096 89 R HA -0.167 4.350 4.340 0.295 0.000 0.235 89 R C 2.249 178.550 176.300 0.001 0.000 1.127 89 R CA 2.265 58.368 56.100 0.004 0.000 0.968 89 R CB -1.550 28.754 30.300 0.007 0.000 0.861 89 R HN 0.519 nan 8.270 nan 0.000 0.440 90 Q N 1.270 121.068 119.800 -0.004 0.000 1.994 90 Q HA -0.038 4.479 4.340 0.295 0.000 0.198 90 Q C 1.472 177.468 176.000 -0.006 0.000 0.976 90 Q CA 1.627 57.424 55.803 -0.009 0.000 0.828 90 Q CB -0.792 27.938 28.738 -0.012 0.000 0.894 90 Q HN 0.654 nan 8.270 nan 0.000 0.432 91 D N -1.390 119.008 120.400 -0.003 0.000 3.077 91 D HA -0.328 4.489 4.640 0.295 0.000 0.217 91 D C 0.762 177.062 176.300 -0.001 0.000 1.162 91 D CA 2.235 56.235 54.000 -0.000 0.000 0.943 91 D CB -2.015 38.788 40.800 0.005 0.000 1.122 91 D HN 1.045 nan 8.370 nan 0.000 0.413 92 D N -0.983 119.413 120.400 -0.007 0.000 3.750 92 D HA -0.421 4.396 4.640 0.295 0.000 0.149 92 D C 1.160 177.455 176.300 -0.009 0.000 0.867 92 D CA 2.954 56.947 54.000 -0.010 0.000 1.010 92 D CB -1.631 39.165 40.800 -0.007 0.000 0.462 92 D HN 0.230 nan 8.370 nan 0.000 0.436 93 T N -0.516 114.036 114.554 -0.004 0.000 2.759 93 T HA -0.027 4.500 4.350 0.295 0.000 0.269 93 T C 2.423 177.131 174.700 0.014 0.000 1.042 93 T CA 2.428 64.530 62.100 0.003 0.000 1.140 93 T CB -0.604 68.266 68.868 0.003 0.000 0.864 93 T HN 0.588 nan 8.240 nan 0.000 0.455 94 S N 1.077 116.784 115.700 0.013 0.000 2.419 94 S HA -0.135 4.512 4.470 0.295 0.000 0.235 94 S C 2.355 176.974 174.600 0.032 0.000 1.019 94 S CA 1.320 59.532 58.200 0.020 0.000 0.982 94 S CB -0.390 62.819 63.200 0.014 0.000 0.789 94 S HN 0.787 nan 8.310 nan 0.000 0.490 95 S N 1.660 117.377 115.700 0.028 0.000 2.355 95 S HA -0.070 4.578 4.470 0.295 0.000 0.222 95 S C 1.971 176.622 174.600 0.085 0.000 1.031 95 S CA 1.389 59.614 58.200 0.041 0.000 0.993 95 S CB -0.696 62.510 63.200 0.009 0.000 0.859 95 S HN 0.361 nan 8.310 nan 0.000 0.453 96 S N 1.975 117.714 115.700 0.065 0.000 2.387 96 S HA -0.025 4.622 4.470 0.295 0.000 0.230 96 S C 1.741 176.438 174.600 0.162 0.000 1.035 96 S CA 1.457 59.729 58.200 0.121 0.000 1.014 96 S CB -0.684 62.545 63.200 0.048 0.000 0.836 96 S HN 0.513 nan 8.310 nan 0.000 0.466 97 I N 2.451 123.075 120.570 0.089 0.000 2.068 97 I HA -0.303 4.044 4.170 0.295 0.000 0.238 97 I C 2.013 178.170 176.117 0.066 0.000 1.046 97 I CA 1.455 62.792 61.300 0.061 0.000 1.306 97 I CB -0.646 37.377 38.000 0.038 0.000 1.023 97 I HN 0.349 nan 8.210 nan 0.000 0.399 98 N N 0.704 119.453 118.700 0.081 0.000 2.223 98 N HA -0.223 4.694 4.740 0.295 0.000 0.185 98 N C 1.743 177.314 175.510 0.100 0.000 1.016 98 N CA 1.297 54.392 53.050 0.076 0.000 0.863 98 N CB -0.750 37.784 38.487 0.079 0.000 0.983 98 N HN 0.328 nan 8.380 nan 0.000 0.429 99 F N 1.898 121.851 119.950 0.006 0.000 2.075 99 F HA -0.089 4.616 4.527 0.296 0.000 0.297 99 F C 1.931 177.709 175.800 -0.036 0.000 1.113 99 F CA 0.876 58.877 58.000 0.002 0.000 1.218 99 F CB -0.359 38.634 39.000 -0.012 0.000 0.984 99 F HN -0.167 nan 8.300 nan 0.000 0.472 100 L N 0.410 121.604 121.223 -0.049 0.000 2.042 100 L HA -0.225 4.292 4.340 0.295 0.000 0.210 100 L C 2.726 179.475 176.870 -0.201 0.000 1.076 100 L CA 2.305 57.043 54.840 -0.170 0.000 0.749 100 L CB -1.961 40.092 42.059 -0.009 0.000 0.893 100 L HN 0.305 nan 8.230 nan 0.000 0.432 101 T N -0.866 113.627 114.554 -0.102 0.000 2.778 101 T HA -0.248 4.279 4.350 0.295 0.000 0.269 101 T C 2.057 176.716 174.700 -0.069 0.000 1.050 101 T CA 1.419 63.478 62.100 -0.068 0.000 1.137 101 T CB -0.037 68.819 68.868 -0.021 0.000 0.860 101 T HN 0.349 nan 8.240 nan 0.000 0.468 102 R N 0.439 120.873 120.500 -0.110 0.000 2.105 102 R HA -0.027 4.491 4.340 0.295 0.000 0.239 102 R C 0.975 177.321 176.300 0.077 0.000 1.135 102 R CA 0.678 56.787 56.100 0.015 0.000 0.967 102 R CB -0.644 29.676 30.300 0.033 0.000 0.861 102 R HN 0.306 nan 8.270 nan 0.000 0.442 103 V N 1.125 120.919 119.914 -0.201 0.000 2.637 103 V HA 0.004 4.301 4.120 0.295 0.000 0.296 103 V C 0.662 176.755 176.094 -0.001 0.000 1.046 103 V CA -0.041 62.176 62.300 -0.138 0.000 1.066 103 V CB 1.398 33.015 31.823 -0.343 0.000 0.968 103 V HN 0.082 nan 8.190 nan 0.000 0.483 104 T N 3.694 118.330 114.554 0.138 0.000 2.782 104 T HA 0.537 5.064 4.350 0.295 0.000 0.298 104 T C 0.886 175.645 174.700 0.098 0.000 0.944 104 T CA 0.820 63.013 62.100 0.154 0.000 1.001 104 T CB -0.418 68.599 68.868 0.249 0.000 0.932 104 T HN 1.286 nan 8.240 nan 0.000 0.524 105 G N 4.954 113.579 108.800 -0.291 0.000 3.382 105 G HA2 -0.057 4.080 3.960 0.295 0.000 0.214 105 G HA3 -0.057 4.080 3.960 0.295 0.000 0.214 105 G C 0.018 174.696 174.900 -0.371 0.000 1.025 105 G CA -0.245 44.477 45.100 -0.630 0.000 0.869 105 G HN 0.711 nan 8.290 nan 0.000 0.458 106 I N 2.140 122.588 120.570 -0.204 0.000 2.474 106 I HA 0.688 5.036 4.170 0.295 0.000 0.287 106 I C 0.746 176.795 176.117 -0.113 0.000 1.048 106 I CA -0.465 60.754 61.300 -0.135 0.000 1.383 106 I CB 0.198 38.135 38.000 -0.104 0.000 1.412 106 I HN 0.315 nan 8.210 nan 0.000 0.531 107 G N 4.634 113.383 108.800 -0.085 0.000 2.680 107 G HA2 0.647 4.784 3.960 0.295 0.000 0.290 107 G HA3 0.647 4.784 3.960 0.295 0.000 0.290 107 G C -2.308 172.570 174.900 -0.036 0.000 1.355 107 G CA -1.218 43.849 45.100 -0.056 0.000 0.903 107 G HN 0.368 nan 8.290 nan 0.000 0.474 108 P HA -0.337 nan 4.420 nan 0.000 0.214 108 P C 2.256 179.549 177.300 -0.011 0.000 0.989 108 P CA 3.346 66.439 63.100 -0.012 0.000 1.008 108 P CB -0.212 31.483 31.700 -0.007 0.000 0.747 109 S N -0.265 115.428 115.700 -0.011 0.000 2.348 109 S HA -0.097 4.550 4.470 0.295 0.000 0.221 109 S C 2.195 176.788 174.600 -0.013 0.000 1.033 109 S CA 2.711 60.905 58.200 -0.009 0.000 1.010 109 S CB -1.483 61.713 63.200 -0.006 0.000 0.891 109 S HN 0.314 nan 8.310 nan 0.000 0.442 110 A N 1.437 124.244 122.820 -0.021 0.000 1.896 110 A HA 0.039 4.536 4.320 0.295 0.000 0.220 110 A C 2.663 180.231 177.584 -0.027 0.000 1.206 110 A CA 3.036 55.056 52.037 -0.028 0.000 0.647 110 A CB -1.365 17.607 19.000 -0.046 0.000 0.828 110 A HN 1.236 nan 8.150 nan 0.000 0.455 111 A N -0.969 121.834 122.820 -0.028 0.000 1.845 111 A HA -0.187 4.310 4.320 0.295 0.000 0.215 111 A C 2.197 179.776 177.584 -0.007 0.000 1.195 111 A CA 1.652 53.676 52.037 -0.022 0.000 0.616 111 A CB -0.629 18.358 19.000 -0.022 0.000 0.832 111 A HN 0.541 nan 8.150 nan 0.000 0.443 112 R N 0.201 120.699 120.500 -0.004 0.000 2.165 112 R HA -0.262 4.255 4.340 0.295 0.000 0.254 112 R C 2.240 178.540 176.300 0.001 0.000 1.153 112 R CA 2.182 58.282 56.100 0.001 0.000 0.971 112 R CB -0.519 29.781 30.300 0.000 0.000 0.878 112 R HN 0.776 nan 8.270 nan 0.000 0.449 113 K N 0.474 120.872 120.400 -0.003 0.000 2.057 113 K HA -0.121 4.377 4.320 0.295 0.000 0.206 113 K C 2.251 178.850 176.600 -0.002 0.000 1.050 113 K CA 1.298 57.583 56.287 -0.003 0.000 0.935 113 K CB -0.410 32.087 32.500 -0.004 0.000 0.715 113 K HN 0.195 nan 8.250 nan 0.000 0.439 114 L N 1.970 123.191 121.223 -0.004 0.000 2.046 114 L HA -0.177 4.340 4.340 0.295 0.000 0.208 114 L C 2.684 179.556 176.870 0.004 0.000 1.077 114 L CA 0.961 55.800 54.840 -0.002 0.000 0.747 114 L CB -0.921 41.134 42.059 -0.006 0.000 0.896 114 L HN -0.022 nan 8.230 nan 0.000 0.432 115 V N -1.120 118.799 119.914 0.009 0.000 2.255 115 V HA -0.317 3.980 4.120 0.295 0.000 0.247 115 V C 1.861 177.958 176.094 0.004 0.000 1.051 115 V CA 2.220 64.527 62.300 0.011 0.000 1.018 115 V CB -0.852 30.981 31.823 0.017 0.000 0.641 115 V HN 0.347 nan 8.190 nan 0.000 0.445 116 D N -0.491 119.911 120.400 0.003 0.000 2.389 116 D HA -0.120 4.697 4.640 0.295 0.000 0.221 116 D C 2.145 178.445 176.300 -0.000 0.000 0.974 116 D CA 0.546 54.547 54.000 0.001 0.000 0.923 116 D CB -0.008 40.793 40.800 0.001 0.000 0.892 116 D HN 0.438 nan 8.370 nan 0.000 0.518 117 E N -1.149 119.050 120.200 -0.000 0.000 2.190 117 E HA 0.102 4.629 4.350 0.295 0.000 0.191 117 E C 1.655 178.253 176.600 -0.003 0.000 0.978 117 E CA 0.994 57.393 56.400 -0.002 0.000 0.839 117 E CB 0.545 30.244 29.700 -0.002 0.000 0.787 117 E HN 0.310 nan 8.360 nan 0.000 0.473 118 G N -0.163 108.635 108.800 -0.002 0.000 2.273 118 G HA2 -0.214 3.923 3.960 0.295 0.000 0.162 118 G HA3 -0.214 3.923 3.960 0.295 0.000 0.162 118 G C 0.595 175.492 174.900 -0.004 0.000 1.006 118 G CA 0.016 45.114 45.100 -0.005 0.000 0.704 118 G HN 0.318 nan 8.290 nan 0.000 0.487 119 I N 1.107 121.677 120.570 0.001 0.000 2.528 119 I HA 0.622 4.969 4.170 0.295 0.000 0.276 119 I C 1.498 177.629 176.117 0.022 0.000 1.056 119 I CA 0.902 62.206 61.300 0.007 0.000 1.858 119 I CB -1.120 36.882 38.000 0.003 0.000 1.448 119 I HN 0.346 nan 8.210 nan 0.000 0.776 120 K N 0.945 121.353 120.400 0.013 0.000 2.076 120 K HA 0.033 4.530 4.320 0.295 0.000 0.204 120 K C 1.283 177.911 176.600 0.046 0.000 1.051 120 K CA 1.617 57.916 56.287 0.021 0.000 0.949 120 K CB -0.007 32.476 32.500 -0.027 0.000 0.726 120 K HN 0.802 nan 8.250 nan 0.000 0.443 121 T N -0.837 113.717 114.554 -0.001 0.000 2.943 121 T HA 0.233 4.760 4.350 0.295 0.000 0.284 121 T C 1.262 176.046 174.700 0.139 0.000 1.015 121 T CA -0.902 61.202 62.100 0.006 0.000 1.042 121 T CB 1.342 70.131 68.868 -0.131 0.000 1.055 121 T HN 0.010 nan 8.240 nan 0.000 0.500 122 L N 0.231 121.627 121.223 0.289 0.000 2.089 122 L HA 0.063 4.580 4.340 0.295 0.000 0.213 122 L C 2.862 179.761 176.870 0.048 0.000 1.079 122 L CA 2.330 57.255 54.840 0.142 0.000 0.758 122 L CB -2.288 39.846 42.059 0.124 0.000 0.891 122 L HN 0.879 nan 8.230 nan 0.000 0.433 123 E N 1.071 121.297 120.200 0.042 0.000 2.086 123 E HA -0.292 4.235 4.350 0.295 0.000 0.200 123 E C 1.826 178.426 176.600 0.001 0.000 1.012 123 E CA 1.985 58.392 56.400 0.011 0.000 0.812 123 E CB -1.270 28.429 29.700 -0.002 0.000 0.743 123 E HN 0.779 nan 8.360 nan 0.000 0.453 124 D N 0.480 120.882 120.400 0.003 0.000 2.088 124 D HA -0.138 4.679 4.640 0.295 0.000 0.191 124 D C 2.293 178.589 176.300 -0.008 0.000 0.992 124 D CA 1.740 55.738 54.000 -0.003 0.000 0.831 124 D CB -0.441 40.359 40.800 0.000 0.000 0.973 124 D HN 0.472 nan 8.370 nan 0.000 0.447 125 L N 0.496 121.714 121.223 -0.008 0.000 2.151 125 L HA -0.213 4.304 4.340 0.295 0.000 0.215 125 L C 2.560 179.412 176.870 -0.030 0.000 1.084 125 L CA 1.198 56.024 54.840 -0.022 0.000 0.764 125 L CB -0.661 41.378 42.059 -0.034 0.000 0.891 125 L HN -0.060 nan 8.230 nan 0.000 0.435 126 R N 0.021 120.506 120.500 -0.025 0.000 2.200 126 R HA -0.122 4.395 4.340 0.295 0.000 0.234 126 R C 2.193 178.475 176.300 -0.030 0.000 1.127 126 R CA 0.993 57.075 56.100 -0.031 0.000 0.989 126 R CB -0.022 30.262 30.300 -0.027 0.000 0.869 126 R HN 0.413 nan 8.270 nan 0.000 0.459 127 K N -0.107 120.279 120.400 -0.023 0.000 2.157 127 K HA 0.052 4.550 4.320 0.295 0.000 0.207 127 K C 1.058 177.645 176.600 -0.021 0.000 1.030 127 K CA 0.755 57.030 56.287 -0.020 0.000 0.965 127 K CB -0.498 31.993 32.500 -0.015 0.000 0.877 127 K HN 0.250 nan 8.250 nan 0.000 0.460 128 N N 2.928 121.617 118.700 -0.018 0.000 2.726 128 N HA -0.097 4.820 4.740 0.295 0.000 0.203 128 N C 0.694 176.192 175.510 -0.020 0.000 1.517 128 N CA -0.059 52.982 53.050 -0.016 0.000 0.921 128 N CB -0.196 38.283 38.487 -0.013 0.000 1.166 128 N HN 0.308 nan 8.380 nan 0.000 0.464 129 E N 1.697 121.881 120.200 -0.026 0.000 2.164 129 E HA -0.306 4.222 4.350 0.295 0.000 0.206 129 E C 1.270 177.857 176.600 -0.022 0.000 1.032 129 E CA 1.751 58.131 56.400 -0.033 0.000 0.832 129 E CB -0.236 29.440 29.700 -0.040 0.000 0.742 129 E HN 0.691 nan 8.360 nan 0.000 0.460 130 D N 0.999 121.391 120.400 -0.013 0.000 2.117 130 D HA -0.181 4.636 4.640 0.295 0.000 0.197 130 D C 2.075 178.376 176.300 0.001 0.000 0.987 130 D CA 1.723 55.722 54.000 -0.002 0.000 0.829 130 D CB -0.387 40.411 40.800 -0.002 0.000 0.961 130 D HN 0.253 nan 8.370 nan 0.000 0.460 131 K N 0.858 121.255 120.400 -0.005 0.000 2.442 131 K HA 0.056 4.553 4.320 0.295 0.000 0.198 131 K C 1.610 178.207 176.600 -0.005 0.000 1.044 131 K CA 0.733 57.017 56.287 -0.005 0.000 0.948 131 K CB -0.817 31.678 32.500 -0.008 0.000 0.762 131 K HN 0.281 nan 8.250 nan 0.000 0.472 132 L N -0.101 121.119 121.223 -0.005 0.000 2.491 132 L HA 0.451 4.968 4.340 0.295 0.000 0.264 132 L C 0.265 177.146 176.870 0.019 0.000 1.053 132 L CA -1.481 53.358 54.840 -0.001 0.000 0.858 132 L CB 1.277 43.329 42.059 -0.013 0.000 1.519 132 L HN 0.431 nan 8.230 nan 0.000 0.508 133 N N -2.241 116.482 118.700 0.039 0.000 2.509 133 N HA 0.152 5.069 4.740 0.295 0.000 0.280 133 N C 0.403 175.982 175.510 0.115 0.000 1.306 133 N CA -0.661 52.440 53.050 0.085 0.000 0.782 133 N CB 1.257 39.804 38.487 0.099 0.000 1.493 133 N HN 0.589 nan 8.380 nan 0.000 0.498 134 H N -0.309 118.796 119.070 0.059 0.000 2.362 134 H HA -0.209 4.524 4.556 0.295 0.000 0.294 134 H C 1.908 177.300 175.328 0.106 0.000 1.113 134 H CA 2.741 58.826 56.048 0.062 0.000 1.253 134 H CB -0.156 29.634 29.762 0.047 0.000 1.363 134 H HN 0.781 nan 8.280 nan 0.000 0.494 135 H N -0.322 118.826 119.070 0.130 0.000 2.256 135 H HA -0.155 4.579 4.556 0.296 0.000 0.299 135 H C 2.353 177.703 175.328 0.037 0.000 1.071 135 H CA 1.609 57.702 56.048 0.076 0.000 1.280 135 H CB 0.125 29.918 29.762 0.051 0.000 1.370 135 H HN 0.440 nan 8.280 nan 0.000 0.490 136 Q N -0.001 119.908 119.800 0.181 0.000 2.156 136 Q HA -0.297 4.220 4.340 0.295 0.000 0.211 136 Q C 2.487 178.511 176.000 0.040 0.000 0.995 136 Q CA 2.007 57.841 55.803 0.052 0.000 0.877 136 Q CB -0.209 28.523 28.738 -0.010 0.000 0.920 136 Q HN 0.464 nan 8.270 nan 0.000 0.416 137 R N 0.557 121.062 120.500 0.009 0.000 2.082 137 R HA -0.189 4.329 4.340 0.295 0.000 0.234 137 R C 2.103 178.373 176.300 -0.049 0.000 1.136 137 R CA 1.717 57.781 56.100 -0.060 0.000 0.935 137 R CB -0.336 29.870 30.300 -0.157 0.000 0.842 137 R HN 0.124 nan 8.270 nan 0.000 0.430 138 I N 1.374 121.930 120.570 -0.024 0.000 2.113 138 I HA -0.208 4.139 4.170 0.295 0.000 0.242 138 I C 2.542 178.764 176.117 0.174 0.000 1.064 138 I CA 1.933 63.263 61.300 0.049 0.000 1.320 138 I CB -1.982 36.083 38.000 0.108 0.000 1.028 138 I HN 0.574 nan 8.210 nan 0.000 0.406 139 G N 1.192 110.153 108.800 0.269 0.000 2.599 139 G HA2 -0.315 3.822 3.960 0.295 0.000 0.219 139 G HA3 -0.315 3.822 3.960 0.295 0.000 0.219 139 G C 1.750 176.802 174.900 0.254 0.000 1.193 139 G CA 1.364 46.692 45.100 0.380 0.000 0.778 139 G HN 0.378 nan 8.290 nan 0.000 0.589 140 L N 1.143 122.415 121.223 0.081 0.000 1.944 140 L HA -0.082 4.435 4.340 0.295 0.000 0.218 140 L C 2.720 179.578 176.870 -0.019 0.000 1.075 140 L CA 3.068 57.902 54.840 -0.010 0.000 0.767 140 L CB -0.858 41.163 42.059 -0.064 0.000 0.890 140 L HN 0.349 nan 8.230 nan 0.000 0.434 141 K N -2.315 118.016 120.400 -0.115 0.000 2.374 141 K HA -0.268 4.229 4.320 0.295 0.000 0.202 141 K C 0.527 176.880 176.600 -0.411 0.000 1.044 141 K CA 2.062 58.182 56.287 -0.278 0.000 0.933 141 K CB -0.175 32.095 32.500 -0.383 0.000 0.745 141 K HN 0.561 nan 8.250 nan 0.000 0.474 142 Y N -2.042 118.090 120.300 -0.279 0.000 2.728 142 Y HA 0.113 4.840 4.550 0.295 0.000 0.256 142 Y C 0.750 176.256 175.900 -0.656 0.000 1.112 142 Y CA -1.143 56.624 58.100 -0.555 0.000 1.240 142 Y CB -0.041 37.781 38.460 -1.064 0.000 1.337 142 Y HN -0.031 nan 8.280 nan 0.000 0.559 143 F N 1.892 121.681 119.950 -0.269 0.000 2.064 143 F HA -0.410 4.294 4.527 0.295 0.000 0.293 143 F C 1.820 177.604 175.800 -0.026 0.000 1.086 143 F CA 2.531 60.482 58.000 -0.082 0.000 1.242 143 F CB -0.218 38.763 39.000 -0.031 0.000 0.970 143 F HN 0.080 nan 8.300 nan 0.000 0.494 144 E N 0.458 120.561 120.200 -0.160 0.000 2.048 144 E HA -0.247 4.280 4.350 0.295 0.000 0.202 144 E C 1.810 178.305 176.600 -0.175 0.000 1.021 144 E CA 2.040 58.321 56.400 -0.198 0.000 0.825 144 E CB -0.875 28.807 29.700 -0.030 0.000 0.756 144 E HN 0.565 nan 8.360 nan 0.000 0.454 145 D N -0.298 120.024 120.400 -0.129 0.000 2.218 145 D HA -0.136 4.681 4.640 0.295 0.000 0.204 145 D C 1.429 177.810 176.300 0.134 0.000 0.976 145 D CA 0.572 54.558 54.000 -0.023 0.000 0.853 145 D CB -0.266 40.512 40.800 -0.038 0.000 0.939 145 D HN 0.109 nan 8.370 nan 0.000 0.481 146 F N 1.296 121.165 119.950 -0.134 0.000 2.250 146 F HA -0.070 4.634 4.527 0.295 0.000 0.301 146 F C 1.823 177.485 175.800 -0.229 0.000 1.077 146 F CA 0.740 58.642 58.000 -0.165 0.000 1.348 146 F CB -0.657 38.290 39.000 -0.088 0.000 1.040 146 F HN 0.135 nan 8.300 nan 0.000 0.509 147 E N -0.346 119.768 120.200 -0.142 0.000 2.481 147 E HA 0.024 4.551 4.350 0.295 0.000 0.198 147 E C 0.185 176.746 176.600 -0.066 0.000 1.027 147 E CA -0.035 56.272 56.400 -0.155 0.000 0.900 147 E CB 0.060 29.586 29.700 -0.290 0.000 0.993 147 E HN 0.269 nan 8.360 nan 0.000 0.482 148 K N 2.622 123.007 120.400 -0.025 0.000 2.183 148 K HA 0.189 4.686 4.320 0.295 0.000 0.272 148 K C -0.091 176.519 176.600 0.016 0.000 1.113 148 K CA -0.426 55.861 56.287 0.000 0.000 0.949 148 K CB 0.557 33.064 32.500 0.013 0.000 1.365 148 K HN -0.124 nan 8.250 nan 0.000 0.420 149 R N 2.055 122.560 120.500 0.008 0.000 2.587 149 R HA -0.059 4.458 4.340 0.295 0.000 0.268 149 R C 0.650 176.963 176.300 0.021 0.000 0.978 149 R CA 0.635 56.742 56.100 0.013 0.000 1.097 149 R CB -0.069 30.237 30.300 0.011 0.000 0.917 149 R HN 0.510 nan 8.270 nan 0.000 0.414 150 I N 3.710 124.294 120.570 0.023 0.000 2.934 150 I HA 0.353 4.700 4.170 0.295 0.000 0.315 150 I C -1.978 174.159 176.117 0.033 0.000 0.997 150 I CA -2.126 59.190 61.300 0.026 0.000 1.184 150 I CB 1.368 39.382 38.000 0.024 0.000 1.400 150 I HN 0.251 nan 8.210 nan 0.000 0.549 151 P HA 0.418 nan 4.420 nan 0.000 0.319 151 P C -0.461 176.866 177.300 0.044 0.000 1.523 151 P CA -0.816 62.303 63.100 0.032 0.000 1.207 151 P CB 2.116 33.828 31.700 0.020 0.000 1.493 152 R N 1.260 121.794 120.500 0.057 0.000 2.133 152 R HA -0.189 4.328 4.340 0.295 0.000 0.247 152 R C 1.367 177.703 176.300 0.060 0.000 1.151 152 R CA 1.599 57.747 56.100 0.081 0.000 0.971 152 R CB -0.093 30.226 30.300 0.033 0.000 0.866 152 R HN 0.594 nan 8.270 nan 0.000 0.447 153 E N 0.455 120.667 120.200 0.020 0.000 2.077 153 E HA -0.181 4.346 4.350 0.295 0.000 0.193 153 E C 1.890 178.472 176.600 -0.030 0.000 0.989 153 E CA 1.035 57.434 56.400 -0.002 0.000 0.800 153 E CB -0.027 29.664 29.700 -0.015 0.000 0.746 153 E HN 0.524 nan 8.360 nan 0.000 0.452 154 E N 0.619 120.791 120.200 -0.048 0.000 2.017 154 E HA -0.159 4.368 4.350 0.295 0.000 0.193 154 E C 2.222 178.794 176.600 -0.047 0.000 0.997 154 E CA 0.784 57.122 56.400 -0.104 0.000 0.804 154 E CB -0.184 29.461 29.700 -0.092 0.000 0.757 154 E HN 0.137 nan 8.360 nan 0.000 0.448 155 M N 0.775 120.381 119.600 0.011 0.000 2.204 155 M HA -0.230 4.428 4.480 0.295 0.000 0.255 155 M C 2.406 178.725 176.300 0.031 0.000 1.073 155 M CA 1.443 56.768 55.300 0.041 0.000 1.084 155 M CB -1.093 31.617 32.600 0.184 0.000 1.289 155 M HN 0.151 nan 8.290 nan 0.000 0.419 156 L N -0.019 121.281 121.223 0.128 0.000 2.042 156 L HA -0.228 4.290 4.340 0.295 0.000 0.210 156 L C 2.510 179.383 176.870 0.005 0.000 1.076 156 L CA 1.772 56.684 54.840 0.121 0.000 0.749 156 L CB -1.556 40.568 42.059 0.108 0.000 0.893 156 L HN 0.483 nan 8.230 nan 0.000 0.432 157 Q N -0.775 119.011 119.800 -0.024 0.000 1.985 157 Q HA -0.245 4.272 4.340 0.295 0.000 0.207 157 Q C 2.216 178.159 176.000 -0.096 0.000 0.996 157 Q CA 2.325 58.090 55.803 -0.065 0.000 0.851 157 Q CB -0.173 28.508 28.738 -0.095 0.000 0.921 157 Q HN 0.565 nan 8.270 nan 0.000 0.418 158 M N -0.365 119.195 119.600 -0.067 0.000 2.213 158 M HA -0.181 4.476 4.480 0.295 0.000 0.263 158 M C 2.030 178.184 176.300 -0.242 0.000 1.062 158 M CA 1.619 56.858 55.300 -0.100 0.000 1.105 158 M CB -0.866 31.857 32.600 0.204 0.000 1.385 158 M HN 0.206 nan 8.290 nan 0.000 0.417 159 Q N 1.441 121.137 119.800 -0.174 0.000 1.985 159 Q HA -0.280 4.237 4.340 0.295 0.000 0.207 159 Q C 1.684 177.579 176.000 -0.175 0.000 0.996 159 Q CA 2.747 58.429 55.803 -0.202 0.000 0.851 159 Q CB -0.250 28.394 28.738 -0.157 0.000 0.921 159 Q HN 0.595 nan 8.270 nan 0.000 0.418 160 D N -0.103 120.221 120.400 -0.127 0.000 2.127 160 D HA -0.211 4.606 4.640 0.295 0.000 0.190 160 D C 1.958 178.157 176.300 -0.168 0.000 1.000 160 D CA 2.196 56.130 54.000 -0.110 0.000 0.839 160 D CB -0.418 40.331 40.800 -0.083 0.000 0.955 160 D HN 0.413 nan 8.370 nan 0.000 0.446 161 I N -0.269 120.150 120.570 -0.253 0.000 2.074 161 I HA -0.371 3.976 4.170 0.295 0.000 0.238 161 I C 2.552 178.472 176.117 -0.328 0.000 1.037 161 I CA 1.186 62.282 61.300 -0.340 0.000 1.301 161 I CB -0.941 36.701 38.000 -0.597 0.000 1.016 161 I HN 0.025 nan 8.210 nan 0.000 0.400 162 V N 1.154 120.829 119.914 -0.398 0.000 2.220 162 V HA -0.318 3.979 4.120 0.295 0.000 0.250 162 V C 2.497 178.477 176.094 -0.190 0.000 1.056 162 V CA 2.386 64.511 62.300 -0.291 0.000 1.016 162 V CB -0.643 31.028 31.823 -0.254 0.000 0.639 162 V HN 0.358 nan 8.190 nan 0.000 0.446 163 L N 0.908 122.038 121.223 -0.155 0.000 2.129 163 L HA -0.224 4.293 4.340 0.295 0.000 0.212 163 L C 2.471 179.294 176.870 -0.079 0.000 1.087 163 L CA 2.138 56.918 54.840 -0.099 0.000 0.757 163 L CB -0.885 41.134 42.059 -0.068 0.000 0.896 163 L HN 0.591 nan 8.230 nan 0.000 0.434 164 N N -0.148 118.495 118.700 -0.095 0.000 2.092 164 N HA -0.209 4.708 4.740 0.295 0.000 0.189 164 N C 1.653 177.127 175.510 -0.061 0.000 1.040 164 N CA 1.316 54.325 53.050 -0.068 0.000 0.845 164 N CB -0.080 38.362 38.487 -0.075 0.000 1.017 164 N HN 0.208 nan 8.380 nan 0.000 0.426 165 E N 1.001 121.146 120.200 -0.092 0.000 2.108 165 E HA -0.189 4.338 4.350 0.295 0.000 0.203 165 E C 2.188 178.760 176.600 -0.047 0.000 1.022 165 E CA 1.714 58.067 56.400 -0.078 0.000 0.823 165 E CB -0.965 28.663 29.700 -0.122 0.000 0.744 165 E HN 0.555 nan 8.360 nan 0.000 0.456 166 V N -0.235 119.633 119.914 -0.075 0.000 2.282 166 V HA -0.280 4.017 4.120 0.295 0.000 0.249 166 V C 2.419 178.566 176.094 0.088 0.000 1.057 166 V CA 2.398 64.663 62.300 -0.058 0.000 1.032 166 V CB -0.700 31.001 31.823 -0.203 0.000 0.645 166 V HN 0.103 nan 8.190 nan 0.000 0.447 167 K N -0.000 120.432 120.400 0.054 0.000 2.074 167 K HA -0.233 4.264 4.320 0.295 0.000 0.209 167 K C 2.337 178.974 176.600 0.062 0.000 1.048 167 K CA 1.912 58.241 56.287 0.069 0.000 0.926 167 K CB -0.195 32.323 32.500 0.030 0.000 0.713 167 K HN 0.440 nan 8.250 nan 0.000 0.444 168 K N 0.679 121.101 120.400 0.036 0.000 2.160 168 K HA -0.162 4.335 4.320 0.295 0.000 0.206 168 K C 2.101 178.728 176.600 0.046 0.000 1.047 168 K CA 1.088 57.392 56.287 0.028 0.000 0.930 168 K CB -0.231 32.276 32.500 0.011 0.000 0.720 168 K HN 0.275 nan 8.250 nan 0.000 0.450 169 L N 0.108 121.378 121.223 0.080 0.000 1.982 169 L HA -0.103 4.414 4.340 0.295 0.000 0.206 169 L C 0.707 177.631 176.870 0.089 0.000 1.078 169 L CA 1.111 56.014 54.840 0.105 0.000 0.749 169 L CB -0.102 42.071 42.059 0.189 0.000 0.894 169 L HN 0.162 nan 8.230 nan 0.000 0.436 170 D N -1.903 118.575 120.400 0.130 0.000 2.591 170 D HA 0.146 4.964 4.640 0.295 0.000 0.222 170 D C -2.241 174.126 176.300 0.111 0.000 1.360 170 D CA -1.434 52.608 54.000 0.069 0.000 0.967 170 D CB 1.582 42.373 40.800 -0.017 0.000 1.456 170 D HN -0.194 nan 8.370 nan 0.000 0.588 171 P HA -0.032 nan 4.420 nan 0.000 0.229 171 P C 0.564 177.881 177.300 0.029 0.000 1.150 171 P CA 0.650 63.785 63.100 0.058 0.000 0.765 171 P CB 0.323 32.039 31.700 0.028 0.000 0.783 172 E N -1.758 118.424 120.200 -0.029 0.000 2.403 172 E HA 0.002 4.529 4.350 0.295 0.000 0.187 172 E C -0.388 176.077 176.600 -0.226 0.000 1.073 172 E CA -0.246 56.045 56.400 -0.182 0.000 0.888 172 E CB -0.111 29.392 29.700 -0.330 0.000 1.035 172 E HN 0.218 nan 8.360 nan 0.000 0.471 173 Y N 0.054 120.340 120.300 -0.024 0.000 2.342 173 Y HA 0.303 5.030 4.550 0.295 0.000 0.334 173 Y C -0.080 175.789 175.900 -0.051 0.000 1.067 173 Y CA -1.214 56.909 58.100 0.038 0.000 1.128 173 Y CB 0.754 39.262 38.460 0.080 0.000 1.200 173 Y HN -0.114 nan 8.280 nan 0.000 0.464 174 I N 3.934 124.562 120.570 0.095 0.000 2.359 174 I HA 0.499 4.846 4.170 0.295 0.000 0.284 174 I C -0.017 176.103 176.117 0.006 0.000 1.018 174 I CA -0.144 61.136 61.300 -0.034 0.000 1.173 174 I CB 0.917 38.804 38.000 -0.188 0.000 1.326 174 I HN 0.652 nan 8.210 nan 0.000 0.462 175 A N 4.107 126.948 122.820 0.035 0.000 2.269 175 A HA 0.944 5.441 4.320 0.295 0.000 0.319 175 A C -0.168 177.470 177.584 0.091 0.000 1.110 175 A CA -0.301 51.757 52.037 0.035 0.000 0.847 175 A CB 0.843 19.814 19.000 -0.048 0.000 1.161 175 A HN 0.565 nan 8.150 nan 0.000 0.497 176 T N 0.633 115.224 114.554 0.062 0.000 4.096 176 T HA 0.265 4.792 4.350 0.295 0.000 0.336 176 T C -1.057 173.637 174.700 -0.010 0.000 0.820 176 T CA -0.333 61.793 62.100 0.043 0.000 0.986 176 T CB 0.652 69.538 68.868 0.031 0.000 1.077 176 T HN 1.309 nan 8.240 nan 0.000 0.466 177 V N 3.931 123.835 119.914 -0.017 0.000 2.498 177 V HA 0.594 4.891 4.120 0.295 0.000 0.279 177 V C 0.485 176.598 176.094 0.031 0.000 1.048 177 V CA 0.106 62.358 62.300 -0.081 0.000 0.967 177 V CB -0.115 31.529 31.823 -0.298 0.000 0.988 177 V HN 1.105 nan 8.190 nan 0.000 0.473 178 C N 4.566 123.881 119.300 0.025 0.000 2.560 178 C HA 0.976 5.613 4.460 0.295 0.000 0.359 178 C C 1.071 176.153 174.990 0.154 0.000 2.885 178 C CA -0.129 58.958 59.018 0.115 0.000 1.861 178 C CB -0.048 27.756 27.740 0.107 0.000 2.588 178 C HN 1.855 nan 8.230 nan 0.000 0.397 179 G N 0.608 109.505 108.800 0.162 0.000 2.825 179 G HA2 -0.014 4.123 3.960 0.295 0.000 0.684 179 G HA3 -0.014 4.123 3.960 0.295 0.000 0.684 179 G C 0.684 175.677 174.900 0.154 0.000 1.528 179 G CA 0.537 45.719 45.100 0.136 0.000 0.963 179 G HN 2.045 nan 8.290 nan 0.000 0.577 180 S N 0.153 115.909 115.700 0.092 0.000 2.652 180 S HA -0.476 4.171 4.470 0.295 0.000 0.326 180 S C 2.016 176.668 174.600 0.086 0.000 1.305 180 S CA 2.983 61.221 58.200 0.063 0.000 1.109 180 S CB -0.876 62.347 63.200 0.039 0.000 1.096 180 S HN 2.000 nan 8.310 nan 0.000 0.449 181 F N 2.779 122.721 119.950 -0.015 0.000 2.120 181 F HA -0.107 4.597 4.527 0.295 0.000 0.300 181 F C 2.712 178.502 175.800 -0.017 0.000 1.095 181 F CA 1.957 59.949 58.000 -0.014 0.000 1.249 181 F CB -0.403 38.593 39.000 -0.007 0.000 0.995 181 F HN 0.119 nan 8.300 nan 0.000 0.480 182 R N 0.393 121.034 120.500 0.235 0.000 2.073 182 R HA -0.114 4.403 4.340 0.295 0.000 0.234 182 R C 2.357 178.595 176.300 -0.103 0.000 1.134 182 R CA 1.641 57.779 56.100 0.062 0.000 0.952 182 R CB -0.232 30.184 30.300 0.194 0.000 0.850 182 R HN 0.287 nan 8.270 nan 0.000 0.433 183 R N -0.674 119.782 120.500 -0.074 0.000 2.303 183 R HA -0.044 4.473 4.340 0.295 0.000 0.225 183 R C 0.764 176.976 176.300 -0.146 0.000 1.114 183 R CA 0.877 56.908 56.100 -0.116 0.000 1.007 183 R CB -0.077 30.158 30.300 -0.109 0.000 0.861 183 R HN 0.497 nan 8.270 nan 0.000 0.471 184 G N 0.565 109.247 108.800 -0.198 0.000 2.270 184 G HA2 -0.181 3.956 3.960 0.295 0.000 0.224 184 G HA3 -0.181 3.956 3.960 0.295 0.000 0.224 184 G C 0.069 174.872 174.900 -0.161 0.000 1.079 184 G CA -0.097 44.864 45.100 -0.231 0.000 0.807 184 G HN 0.530 nan 8.290 nan 0.000 0.492 185 A N -0.822 121.923 122.820 -0.125 0.000 2.296 185 A HA 0.779 5.276 4.320 0.295 0.000 0.264 185 A C 1.081 178.632 177.584 -0.055 0.000 1.097 185 A CA 0.755 52.754 52.037 -0.063 0.000 0.811 185 A CB 0.576 19.567 19.000 -0.015 0.000 1.072 185 A HN 0.422 nan 8.150 nan 0.000 0.495 186 E N -0.574 119.609 120.200 -0.028 0.000 2.460 186 E HA 0.107 4.635 4.350 0.295 0.000 0.200 186 E C -0.248 176.358 176.600 0.011 0.000 1.011 186 E CA 0.849 57.238 56.400 -0.017 0.000 0.912 186 E CB 0.374 30.062 29.700 -0.020 0.000 0.953 186 E HN 0.595 nan 8.360 nan 0.000 0.494 187 S N -0.703 115.007 115.700 0.018 0.000 2.652 187 S HA 0.562 5.210 4.470 0.295 0.000 0.252 187 S C -0.317 174.308 174.600 0.042 0.000 1.219 187 S CA -0.883 57.335 58.200 0.030 0.000 1.151 187 S CB 1.349 64.559 63.200 0.016 0.000 1.080 187 S HN -0.126 nan 8.310 nan 0.000 0.481 188 S N 1.515 117.258 115.700 0.071 0.000 2.669 188 S HA 0.694 5.341 4.470 0.295 0.000 0.270 188 S C 1.333 175.957 174.600 0.039 0.000 1.225 188 S CA -0.317 57.929 58.200 0.077 0.000 0.991 188 S CB 1.261 64.544 63.200 0.138 0.000 0.987 188 S HN 0.893 nan 8.310 nan 0.000 0.552 189 G N -0.073 108.741 108.800 0.023 0.000 2.743 189 G HA2 0.298 4.436 3.960 0.295 0.000 0.206 189 G HA3 0.298 4.436 3.960 0.295 0.000 0.206 189 G C -0.540 174.344 174.900 -0.028 0.000 1.115 189 G CA -0.096 45.002 45.100 -0.003 0.000 0.782 189 G HN 0.709 nan 8.290 nan 0.000 0.524 190 D N -1.815 118.572 120.400 -0.022 0.000 2.643 190 D HA 0.444 5.261 4.640 0.295 0.000 0.283 190 D C -0.729 175.550 176.300 -0.035 0.000 1.242 190 D CA -0.751 53.222 54.000 -0.045 0.000 0.863 190 D CB 1.149 41.917 40.800 -0.052 0.000 1.382 190 D HN -0.072 nan 8.370 nan 0.000 0.444 191 M N 1.343 120.915 119.600 -0.046 0.000 2.480 191 M HA 0.190 4.847 4.480 0.295 0.000 0.320 191 M C -0.896 175.380 176.300 -0.039 0.000 1.141 191 M CA -0.448 54.813 55.300 -0.064 0.000 1.102 191 M CB 0.329 32.904 32.600 -0.041 0.000 1.249 191 M HN 0.320 nan 8.290 nan 0.000 0.446 192 D N 3.626 124.016 120.400 -0.017 0.000 2.455 192 D HA 0.098 4.915 4.640 0.295 0.000 0.234 192 D C -0.907 175.367 176.300 -0.044 0.000 1.224 192 D CA 0.063 54.069 54.000 0.011 0.000 0.999 192 D CB 0.495 41.365 40.800 0.116 0.000 1.072 192 D HN 0.253 nan 8.370 nan 0.000 0.514 193 V N 4.463 124.344 119.914 -0.055 0.000 2.465 193 V HA 0.213 4.510 4.120 0.295 0.000 0.279 193 V C 0.350 176.385 176.094 -0.099 0.000 1.045 193 V CA -0.788 61.467 62.300 -0.075 0.000 0.938 193 V CB 1.321 33.112 31.823 -0.053 0.000 0.986 193 V HN 0.351 nan 8.190 nan 0.000 0.467 194 L N 5.763 126.916 121.223 -0.117 0.000 2.309 194 L HA 0.674 5.191 4.340 0.295 0.000 0.282 194 L C -0.388 176.579 176.870 0.162 0.000 1.036 194 L CA -0.170 54.599 54.840 -0.119 0.000 0.806 194 L CB 1.375 43.176 42.059 -0.429 0.000 1.220 194 L HN 0.561 nan 8.230 nan 0.000 0.429 195 L N 1.893 123.291 121.223 0.290 0.000 2.393 195 L HA 0.903 5.420 4.340 0.295 0.000 0.260 195 L C -0.409 176.545 176.870 0.139 0.000 1.002 195 L CA 0.203 55.170 54.840 0.212 0.000 0.818 195 L CB 2.379 44.463 42.059 0.041 0.000 1.369 195 L HN 0.681 nan 8.230 nan 0.000 0.412 196 T N 1.376 115.848 114.554 -0.136 0.000 2.718 196 T HA 0.521 5.048 4.350 0.295 0.000 0.306 196 T C -2.362 172.380 174.700 0.069 0.000 1.485 196 T CA -0.383 61.597 62.100 -0.200 0.000 0.997 196 T CB 0.695 69.104 68.868 -0.765 0.000 1.504 196 T HN 1.003 nan 8.240 nan 0.000 0.497 197 H N 1.486 120.508 119.070 -0.080 0.000 3.163 197 H HA 0.251 4.984 4.556 0.295 0.000 0.298 197 H C -2.565 172.739 175.328 -0.040 0.000 1.187 197 H CA -0.667 55.345 56.048 -0.059 0.000 1.525 197 H CB 1.813 31.523 29.762 -0.088 0.000 2.172 197 H HN 0.442 nan 8.280 nan 0.000 0.397 198 P HA -0.293 nan 4.420 nan 0.000 0.225 198 P C 0.982 178.372 177.300 0.150 0.000 1.155 198 P CA 1.741 64.833 63.100 -0.013 0.000 0.863 198 P CB 0.375 31.991 31.700 -0.141 0.000 0.774 199 N N -1.306 117.629 118.700 0.392 0.000 2.120 199 N HA -0.094 4.823 4.740 0.295 0.000 0.188 199 N C 0.456 176.107 175.510 0.235 0.000 1.024 199 N CA 0.651 53.849 53.050 0.247 0.000 0.852 199 N CB -0.852 37.725 38.487 0.151 0.000 1.003 199 N HN 0.181 nan 8.380 nan 0.000 0.424 200 F N 2.555 122.552 119.950 0.079 0.000 2.413 200 F HA 0.314 5.018 4.527 0.295 0.000 0.359 200 F C 0.270 176.101 175.800 0.051 0.000 1.122 200 F CA -1.076 56.951 58.000 0.046 0.000 1.160 200 F CB -0.465 38.560 39.000 0.041 0.000 1.146 200 F HN -0.117 nan 8.300 nan 0.000 0.514 201 T N 0.755 115.499 114.554 0.317 0.000 2.907 201 T HA 0.328 4.855 4.350 0.295 0.000 0.290 201 T C 0.878 175.649 174.700 0.120 0.000 1.066 201 T CA -0.398 61.750 62.100 0.081 0.000 1.012 201 T CB 1.299 70.220 68.868 0.088 0.000 1.184 201 T HN 0.314 nan 8.240 nan 0.000 0.522 202 S N 0.023 115.739 115.700 0.027 0.000 2.493 202 S HA -0.108 4.539 4.470 0.295 0.000 0.243 202 S C 1.341 176.003 174.600 0.104 0.000 0.991 202 S CA 1.072 59.306 58.200 0.057 0.000 0.957 202 S CB -0.486 62.721 63.200 0.011 0.000 0.756 202 S HN 0.796 nan 8.310 nan 0.000 0.521 203 E N 1.137 121.402 120.200 0.107 0.000 2.400 203 E HA 0.120 4.647 4.350 0.295 0.000 0.195 203 E C 0.256 176.919 176.600 0.104 0.000 1.012 203 E CA -0.091 56.361 56.400 0.086 0.000 0.875 203 E CB 0.210 29.947 29.700 0.062 0.000 0.859 203 E HN 0.351 nan 8.360 nan 0.000 0.498 204 S N 1.545 117.349 115.700 0.174 0.000 2.580 204 S HA 0.067 4.714 4.470 0.295 0.000 0.266 204 S C 0.501 175.136 174.600 0.058 0.000 1.354 204 S CA -0.467 57.824 58.200 0.152 0.000 1.008 204 S CB 0.929 64.306 63.200 0.295 0.000 0.898 204 S HN 0.181 nan 8.310 nan 0.000 0.555 205 S N 1.197 116.867 115.700 -0.051 0.000 2.645 205 S HA 0.312 4.959 4.470 0.295 0.000 0.266 205 S C -0.502 173.944 174.600 -0.256 0.000 1.258 205 S CA -1.095 57.041 58.200 -0.106 0.000 0.990 205 S CB 0.120 63.263 63.200 -0.095 0.000 0.967 205 S HN 0.508 nan 8.310 nan 0.000 0.556 206 K N 1.909 122.180 120.400 -0.214 0.000 2.419 206 K HA 0.063 4.560 4.320 0.295 0.000 0.282 206 K C 0.056 176.437 176.600 -0.364 0.000 1.056 206 K CA 0.174 56.289 56.287 -0.286 0.000 1.035 206 K CB 0.024 32.438 32.500 -0.144 0.000 0.921 206 K HN 0.586 nan 8.250 nan 0.000 0.472 207 Q N 2.666 122.107 119.800 -0.599 0.000 2.211 207 Q HA 0.080 4.598 4.340 0.295 0.000 0.231 207 Q C -1.511 174.343 176.000 -0.244 0.000 0.865 207 Q CA -1.476 54.056 55.803 -0.453 0.000 0.997 207 Q CB 0.230 28.591 28.738 -0.629 0.000 1.101 207 Q HN 0.391 nan 8.270 nan 0.000 0.468 208 P HA -0.300 nan 4.420 nan 0.000 0.227 208 P C 1.050 178.316 177.300 -0.057 0.000 1.106 208 P CA 1.659 64.704 63.100 -0.092 0.000 0.998 208 P CB 0.029 31.549 31.700 -0.300 0.000 0.769 209 K N -0.673 119.603 120.400 -0.206 0.000 2.242 209 K HA -0.154 4.344 4.320 0.295 0.000 0.206 209 K C 2.292 178.912 176.600 0.033 0.000 1.045 209 K CA 1.116 57.340 56.287 -0.104 0.000 0.930 209 K CB -1.045 31.375 32.500 -0.134 0.000 0.726 209 K HN 0.322 nan 8.250 nan 0.000 0.462 210 L N 0.414 121.648 121.223 0.018 0.000 1.921 210 L HA -0.229 4.288 4.340 0.295 0.000 0.219 210 L C 2.498 179.513 176.870 0.240 0.000 1.081 210 L CA 0.987 55.875 54.840 0.081 0.000 0.771 210 L CB -0.762 41.328 42.059 0.051 0.000 0.888 210 L HN 0.113 nan 8.230 nan 0.000 0.433 211 L N -0.838 120.518 121.223 0.221 0.000 2.051 211 L HA -0.297 4.220 4.340 0.295 0.000 0.214 211 L C 2.500 179.421 176.870 0.085 0.000 1.076 211 L CA 1.912 56.842 54.840 0.150 0.000 0.758 211 L CB -1.076 41.080 42.059 0.161 0.000 0.890 211 L HN 0.269 nan 8.230 nan 0.000 0.433 212 H N -0.175 118.896 119.070 0.001 0.000 2.290 212 H HA -0.154 4.579 4.556 0.295 0.000 0.298 212 H C 2.397 177.698 175.328 -0.045 0.000 1.087 212 H CA 1.874 57.900 56.048 -0.037 0.000 1.291 212 H CB 0.047 29.794 29.762 -0.025 0.000 1.369 212 H HN 0.394 nan 8.280 nan 0.000 0.492 213 R N 0.242 120.829 120.500 0.146 0.000 2.133 213 R HA -0.175 4.342 4.340 0.295 0.000 0.245 213 R C 2.618 178.937 176.300 0.033 0.000 1.137 213 R CA 1.884 58.036 56.100 0.087 0.000 0.947 213 R CB -0.740 29.622 30.300 0.103 0.000 0.865 213 R HN 0.245 nan 8.270 nan 0.000 0.437 214 V N 0.512 120.436 119.914 0.018 0.000 2.255 214 V HA -0.227 4.070 4.120 0.295 0.000 0.247 214 V C 2.134 178.138 176.094 -0.150 0.000 1.051 214 V CA 2.127 64.376 62.300 -0.086 0.000 1.018 214 V CB -0.453 31.232 31.823 -0.230 0.000 0.641 214 V HN 0.158 nan 8.190 nan 0.000 0.445 215 V N 0.825 120.595 119.914 -0.239 0.000 2.220 215 V HA -0.345 3.952 4.120 0.295 0.000 0.250 215 V C 2.701 178.632 176.094 -0.272 0.000 1.056 215 V CA 2.826 64.879 62.300 -0.411 0.000 1.016 215 V CB -1.310 30.079 31.823 -0.723 0.000 0.639 215 V HN 0.686 nan 8.190 nan 0.000 0.446 216 E N -0.170 119.920 120.200 -0.183 0.000 2.086 216 E HA -0.389 4.138 4.350 0.295 0.000 0.200 216 E C 2.245 178.810 176.600 -0.057 0.000 1.012 216 E CA 1.999 58.345 56.400 -0.090 0.000 0.812 216 E CB -0.254 29.429 29.700 -0.030 0.000 0.743 216 E HN 0.678 nan 8.360 nan 0.000 0.453 217 Q N 0.869 120.638 119.800 -0.053 0.000 2.002 217 Q HA -0.189 4.328 4.340 0.295 0.000 0.204 217 Q C 2.143 178.130 176.000 -0.022 0.000 0.988 217 Q CA 1.373 57.159 55.803 -0.029 0.000 0.843 217 Q CB -0.301 28.423 28.738 -0.023 0.000 0.908 217 Q HN 0.172 nan 8.270 nan 0.000 0.420 218 L N 0.747 121.946 121.223 -0.041 0.000 2.081 218 L HA -0.231 4.286 4.340 0.295 0.000 0.212 218 L C 2.370 179.277 176.870 0.062 0.000 1.080 218 L CA 1.992 56.848 54.840 0.026 0.000 0.754 218 L CB -1.496 40.587 42.059 0.039 0.000 0.893 218 L HN 0.508 nan 8.230 nan 0.000 0.433 219 Q N -0.322 119.476 119.800 -0.003 0.000 2.079 219 Q HA -0.202 4.316 4.340 0.295 0.000 0.200 219 Q C 2.428 178.448 176.000 0.033 0.000 0.974 219 Q CA 1.953 57.765 55.803 0.015 0.000 0.840 219 Q CB -0.369 28.361 28.738 -0.013 0.000 0.898 219 Q HN 0.612 nan 8.270 nan 0.000 0.430 220 K N 1.308 121.720 120.400 0.019 0.000 2.009 220 K HA -0.127 4.371 4.320 0.295 0.000 0.210 220 K C 2.178 178.801 176.600 0.038 0.000 1.049 220 K CA 1.904 58.206 56.287 0.024 0.000 0.929 220 K CB -1.768 30.740 32.500 0.014 0.000 0.714 220 K HN 0.303 nan 8.250 nan 0.000 0.440 221 V N -3.113 116.828 119.914 0.045 0.000 3.241 221 V HA 0.080 4.377 4.120 0.295 0.000 0.269 221 V C 0.712 176.857 176.094 0.086 0.000 1.151 221 V CA 0.977 63.310 62.300 0.056 0.000 1.158 221 V CB -0.949 30.905 31.823 0.052 0.000 0.764 221 V HN 0.609 nan 8.190 nan 0.000 0.508 222 R N -1.792 118.763 120.500 0.092 0.000 3.407 222 R HA -0.203 4.314 4.340 0.295 0.000 0.277 222 R C 0.318 176.700 176.300 0.136 0.000 1.119 222 R CA 1.063 57.219 56.100 0.094 0.000 0.750 222 R CB -2.518 27.824 30.300 0.071 0.000 1.258 222 R HN 0.690 nan 8.270 nan 0.000 0.432 223 F N -0.003 119.949 119.950 0.004 0.000 2.717 223 F HA 0.291 4.995 4.527 0.295 0.000 0.295 223 F C 0.537 176.346 175.800 0.014 0.000 1.117 223 F CA -0.127 57.869 58.000 -0.005 0.000 1.361 223 F CB 0.658 39.642 39.000 -0.025 0.000 1.112 223 F HN -0.050 nan 8.300 nan 0.000 0.594 224 I N 1.536 122.097 120.570 -0.015 0.000 2.377 224 I HA 0.207 4.555 4.170 0.295 0.000 0.293 224 I C 1.248 177.383 176.117 0.030 0.000 0.987 224 I CA -0.259 61.027 61.300 -0.023 0.000 1.185 224 I CB 1.004 39.038 38.000 0.056 0.000 1.341 224 I HN 0.107 nan 8.210 nan 0.000 0.455 225 T N 0.584 115.176 114.554 0.063 0.000 3.000 225 T HA 0.280 4.807 4.350 0.295 0.000 0.248 225 T C 0.014 174.807 174.700 0.155 0.000 1.034 225 T CA 0.062 62.245 62.100 0.138 0.000 1.060 225 T CB 0.307 69.326 68.868 0.251 0.000 0.983 225 T HN 0.485 nan 8.240 nan 0.000 0.482 226 D N 0.160 120.656 120.400 0.161 0.000 2.623 226 D HA 0.454 5.271 4.640 0.295 0.000 0.241 226 D C -1.445 174.964 176.300 0.182 0.000 1.241 226 D CA -0.470 53.632 54.000 0.171 0.000 0.788 226 D CB 1.357 42.265 40.800 0.179 0.000 1.413 226 D HN -0.102 nan 8.370 nan 0.000 0.429 227 T N 1.674 116.332 114.554 0.175 0.000 2.756 227 T HA 0.216 4.743 4.350 0.295 0.000 0.290 227 T C 0.988 175.665 174.700 -0.037 0.000 0.985 227 T CA -0.612 61.590 62.100 0.169 0.000 0.955 227 T CB 0.842 69.881 68.868 0.285 0.000 0.930 227 T HN 0.166 nan 8.240 nan 0.000 0.451 228 L N 2.162 123.215 121.223 -0.284 0.000 2.068 228 L HA 0.162 4.679 4.340 0.295 0.000 0.204 228 L C 1.444 178.121 176.870 -0.322 0.000 1.076 228 L CA 1.334 55.950 54.840 -0.374 0.000 0.753 228 L CB -0.631 41.036 42.059 -0.653 0.000 0.910 228 L HN 0.627 nan 8.230 nan 0.000 0.439 229 S N -0.090 115.404 115.700 -0.343 0.000 2.381 229 S HA 0.175 4.823 4.470 0.295 0.000 0.193 229 S C -0.324 174.230 174.600 -0.076 0.000 1.287 229 S CA -0.703 57.398 58.200 -0.166 0.000 1.199 229 S CB 0.393 63.515 63.200 -0.129 0.000 1.214 229 S HN 0.161 nan 8.310 nan 0.000 0.444 230 K N 3.191 123.620 120.400 0.048 0.000 2.349 230 K HA 0.491 4.989 4.320 0.295 0.000 0.289 230 K C 0.519 177.178 176.600 0.099 0.000 1.064 230 K CA 0.074 56.453 56.287 0.152 0.000 0.947 230 K CB 0.250 32.828 32.500 0.130 0.000 1.007 230 K HN 0.697 nan 8.250 nan 0.000 0.478 231 G N 2.547 111.415 108.800 0.112 0.000 3.175 231 G HA2 0.148 4.286 3.960 0.295 0.000 0.255 231 G HA3 0.148 4.286 3.960 0.295 0.000 0.255 231 G C 0.090 175.107 174.900 0.196 0.000 1.352 231 G CA -0.426 44.749 45.100 0.125 0.000 1.037 231 G HN 0.731 nan 8.290 nan 0.000 0.556 232 E N -1.894 118.416 120.200 0.183 0.000 2.162 232 E HA 0.001 4.528 4.350 0.295 0.000 0.193 232 E C 1.955 178.664 176.600 0.182 0.000 0.953 232 E CA 1.304 57.834 56.400 0.216 0.000 0.849 232 E CB -0.121 29.650 29.700 0.118 0.000 0.810 232 E HN 0.413 nan 8.360 nan 0.000 0.470 233 T N -1.088 113.560 114.554 0.156 0.000 3.010 233 T HA 0.112 4.640 4.350 0.295 0.000 0.252 233 T C 0.920 175.718 174.700 0.163 0.000 1.047 233 T CA 0.203 62.413 62.100 0.184 0.000 1.140 233 T CB 0.161 69.144 68.868 0.191 0.000 0.885 233 T HN -0.074 nan 8.240 nan 0.000 0.464 234 K N 0.258 120.741 120.400 0.137 0.000 2.208 234 K HA 0.589 5.086 4.320 0.295 0.000 0.247 234 K C -2.034 174.655 176.600 0.149 0.000 0.953 234 K CA -1.234 55.127 56.287 0.123 0.000 0.837 234 K CB 1.603 34.156 32.500 0.088 0.000 1.131 234 K HN 0.199 nan 8.250 nan 0.000 0.431 235 F N 4.392 124.328 119.950 -0.022 0.000 2.585 235 F HA 0.433 5.137 4.527 0.296 0.000 0.319 235 F C -1.511 174.260 175.800 -0.047 0.000 1.165 235 F CA -0.752 57.216 58.000 -0.054 0.000 0.949 235 F CB 1.314 40.263 39.000 -0.085 0.000 1.218 235 F HN 0.296 nan 8.300 nan 0.000 0.453 236 M N 5.677 124.593 119.600 -1.140 0.000 2.294 236 M HA 0.724 5.381 4.480 0.295 0.000 0.335 236 M C -0.005 175.417 176.300 -1.464 0.000 1.079 236 M CA -0.415 54.308 55.300 -0.961 0.000 0.982 236 M CB 1.277 33.572 32.600 -0.509 0.000 1.651 236 M HN 0.883 nan 8.290 nan 0.000 0.437 237 G N 1.746 110.013 108.800 -0.889 0.000 2.650 237 G HA2 0.711 4.848 3.960 0.295 0.000 0.310 237 G HA3 0.711 4.848 3.960 0.295 0.000 0.310 237 G C -1.898 172.941 174.900 -0.101 0.000 1.270 237 G CA -0.498 44.336 45.100 -0.444 0.000 0.810 237 G HN 0.522 nan 8.290 nan 0.000 0.493 238 V N -0.658 119.285 119.914 0.050 0.000 2.876 238 V HA 0.698 4.995 4.120 0.295 0.000 0.312 238 V C 0.190 176.268 176.094 -0.027 0.000 1.085 238 V CA -0.698 61.617 62.300 0.024 0.000 0.945 238 V CB 0.872 32.754 31.823 0.098 0.000 1.017 238 V HN 1.391 nan 8.190 nan 0.000 0.428 239 C N 1.632 120.825 119.300 -0.178 0.000 3.235 239 C HA 0.998 5.635 4.460 0.295 0.000 0.351 239 C C -0.715 173.977 174.990 -0.497 0.000 1.520 239 C CA -0.639 58.055 59.018 -0.540 0.000 1.474 239 C CB 1.767 28.876 27.740 -1.051 0.000 2.019 239 C HN 1.100 nan 8.230 nan 0.000 0.446 240 Q N -0.105 119.256 119.800 -0.732 0.000 2.686 240 Q HA 0.423 4.940 4.340 0.295 0.000 0.266 240 Q C -2.127 173.690 176.000 -0.305 0.000 0.965 240 Q CA -0.532 54.957 55.803 -0.524 0.000 0.894 240 Q CB 1.460 29.684 28.738 -0.858 0.000 1.583 240 Q HN 0.854 nan 8.270 nan 0.000 0.405 241 L N 3.449 124.627 121.223 -0.075 0.000 2.467 241 L HA 0.352 4.869 4.340 0.295 0.000 0.270 241 L C -1.967 175.007 176.870 0.172 0.000 1.205 241 L CA -1.183 53.727 54.840 0.116 0.000 0.828 241 L CB 0.413 42.489 42.059 0.029 0.000 1.101 241 L HN 0.533 nan 8.230 nan 0.000 0.479 242 P HA 0.156 nan 4.420 nan 0.000 0.269 242 P C -0.711 176.702 177.300 0.187 0.000 1.209 242 P CA 0.050 63.246 63.100 0.159 0.000 0.776 242 P CB 0.645 32.429 31.700 0.140 0.000 0.876 243 S N 0.633 116.391 115.700 0.096 0.000 2.748 243 S HA 0.790 5.437 4.470 0.295 0.000 0.299 243 S C 0.817 175.432 174.600 0.025 0.000 1.119 243 S CA 0.401 58.621 58.200 0.034 0.000 0.997 243 S CB 0.489 63.676 63.200 -0.021 0.000 1.223 243 S HN 0.392 nan 8.310 nan 0.000 0.541 244 E N -2.036 118.152 120.200 -0.020 0.000 2.476 244 E HA 0.396 4.923 4.350 0.295 0.000 0.267 244 E C 0.492 177.073 176.600 -0.032 0.000 1.111 244 E CA 1.032 57.425 56.400 -0.012 0.000 1.903 244 E CB -1.285 28.417 29.700 0.003 0.000 3.037 244 E HN 1.483 nan 8.360 nan 0.000 1.041 250 Y N 1.677 121.956 120.300 -0.035 0.000 2.511 250 Y HA 0.192 4.919 4.550 0.295 0.000 0.332 250 Y C -1.402 174.443 175.900 -0.093 0.000 1.177 250 Y CA -1.076 56.996 58.100 -0.048 0.000 1.422 250 Y CB -0.517 37.915 38.460 -0.047 0.000 1.271 250 Y HN 0.208 nan 8.280 nan 0.000 0.550 251 P HA -0.005 nan 4.420 nan 0.000 0.281 251 P C -0.789 176.441 177.300 -0.117 0.000 1.274 251 P CA 0.098 63.214 63.100 0.026 0.000 0.794 251 P CB 0.599 32.334 31.700 0.058 0.000 1.201 252 H N -1.807 117.176 119.070 -0.145 0.000 2.463 252 H HA 0.625 5.359 4.556 0.295 0.000 0.332 252 H C 0.183 175.529 175.328 0.031 0.000 1.127 252 H CA 0.002 55.932 56.048 -0.196 0.000 1.238 252 H CB 0.839 30.226 29.762 -0.625 0.000 1.478 252 H HN 0.192 nan 8.280 nan 0.000 0.499 253 R N 0.857 121.402 120.500 0.075 0.000 2.837 253 R HA 0.452 4.969 4.340 0.295 0.000 0.271 253 R C -0.408 175.834 176.300 -0.097 0.000 0.993 253 R CA -0.984 55.127 56.100 0.019 0.000 0.931 253 R CB 1.364 31.645 30.300 -0.031 0.000 1.206 253 R HN 0.522 nan 8.270 nan 0.000 0.474 254 R N 1.268 121.638 120.500 -0.216 0.000 2.615 254 R HA 0.512 5.029 4.340 0.295 0.000 0.270 254 R C -0.255 175.972 176.300 -0.122 0.000 1.081 254 R CA -0.436 55.513 56.100 -0.251 0.000 1.154 254 R CB 0.761 30.848 30.300 -0.354 0.000 1.063 254 R HN 0.674 nan 8.270 nan 0.000 0.519 255 I N 0.227 120.737 120.570 -0.099 0.000 2.787 255 I HA 0.242 4.589 4.170 0.295 0.000 0.294 255 I C -1.934 174.180 176.117 -0.006 0.000 1.365 255 I CA -0.593 60.700 61.300 -0.012 0.000 1.029 255 I CB 2.736 40.779 38.000 0.072 0.000 1.313 255 I HN 0.429 nan 8.210 nan 0.000 0.431 256 D N 7.838 128.255 120.400 0.029 0.000 2.788 256 D HA 0.491 5.309 4.640 0.295 0.000 0.247 256 D C -0.734 175.625 176.300 0.100 0.000 1.236 256 D CA 0.050 54.072 54.000 0.036 0.000 0.898 256 D CB 2.668 43.464 40.800 -0.006 0.000 1.401 256 D HN 0.391 nan 8.370 nan 0.000 0.549 257 I N 2.315 123.022 120.570 0.227 0.000 2.297 257 I HA 0.328 4.675 4.170 0.295 0.000 0.291 257 I C 0.486 176.664 176.117 0.102 0.000 1.033 257 I CA -0.524 60.863 61.300 0.144 0.000 1.253 257 I CB 0.766 38.849 38.000 0.138 0.000 1.396 257 I HN -0.038 nan 8.210 nan 0.000 0.476 258 R N 5.154 125.664 120.500 0.016 0.000 2.474 258 R HA 0.626 5.144 4.340 0.295 0.000 0.295 258 R C -1.099 175.224 176.300 0.039 0.000 0.980 258 R CA -1.009 55.088 56.100 -0.005 0.000 0.934 258 R CB 2.175 32.383 30.300 -0.153 0.000 1.101 258 R HN 0.346 nan 8.270 nan 0.000 0.469 259 L N 4.702 125.983 121.223 0.097 0.000 2.333 259 L HA 0.538 5.055 4.340 0.295 0.000 0.280 259 L C -1.141 175.822 176.870 0.154 0.000 1.004 259 L CA -0.480 54.461 54.840 0.168 0.000 0.820 259 L CB 1.341 43.544 42.059 0.241 0.000 1.247 259 L HN 0.500 nan 8.230 nan 0.000 0.416 260 I N 5.017 125.659 120.570 0.119 0.000 2.828 260 I HA 0.516 4.863 4.170 0.295 0.000 0.302 260 I C -2.467 173.498 176.117 -0.252 0.000 1.101 260 I CA -2.157 59.129 61.300 -0.023 0.000 1.031 260 I CB 1.871 39.962 38.000 0.151 0.000 1.231 260 I HN 0.373 nan 8.210 nan 0.000 0.427 261 P HA 0.120 nan 4.420 nan 0.000 0.271 261 P C 0.461 177.646 177.300 -0.192 0.000 1.216 261 P CA -0.251 62.465 63.100 -0.639 0.000 0.776 261 P CB 1.070 32.443 31.700 -0.546 0.000 0.881 262 K N 2.366 122.683 120.400 -0.137 0.000 2.360 262 K HA -0.149 4.348 4.320 0.295 0.000 0.201 262 K C 0.581 177.228 176.600 0.079 0.000 1.046 262 K CA 1.338 57.602 56.287 -0.038 0.000 0.945 262 K CB -0.084 32.388 32.500 -0.045 0.000 0.750 262 K HN 0.447 nan 8.250 nan 0.000 0.464 263 D N -0.659 119.768 120.400 0.044 0.000 2.342 263 D HA -0.039 4.778 4.640 0.295 0.000 0.221 263 D C 0.797 177.167 176.300 0.118 0.000 1.101 263 D CA 0.093 54.149 54.000 0.093 0.000 0.837 263 D CB 0.549 41.387 40.800 0.064 0.000 0.938 263 D HN 0.300 nan 8.370 nan 0.000 0.508 264 Q N -1.403 118.471 119.800 0.124 0.000 2.167 264 Q HA 0.044 4.561 4.340 0.295 0.000 0.251 264 Q C 0.913 177.010 176.000 0.162 0.000 0.768 264 Q CA -0.341 55.544 55.803 0.138 0.000 0.944 264 Q CB 0.178 28.970 28.738 0.090 0.000 1.179 264 Q HN 0.120 nan 8.270 nan 0.000 0.478 265 Y N 0.690 120.982 120.300 -0.013 0.000 2.173 265 Y HA -0.378 4.349 4.550 0.295 0.000 0.282 265 Y C 1.381 177.187 175.900 -0.157 0.000 1.192 265 Y CA 1.940 59.967 58.100 -0.121 0.000 1.176 265 Y CB -0.111 38.234 38.460 -0.191 0.000 0.969 265 Y HN 0.138 nan 8.280 nan 0.000 0.519 266 Y N -1.599 118.773 120.300 0.121 0.000 2.060 266 Y HA -0.319 4.408 4.550 0.295 0.000 0.276 266 Y C 2.890 178.806 175.900 0.026 0.000 1.127 266 Y CA 1.871 60.005 58.100 0.058 0.000 1.104 266 Y CB -1.302 37.215 38.460 0.094 0.000 0.983 266 Y HN 0.097 nan 8.280 nan 0.000 0.483 267 C N 0.093 119.506 119.300 0.188 0.000 2.403 267 C HA -0.186 4.451 4.460 0.295 0.000 0.279 267 C C 2.936 178.012 174.990 0.143 0.000 1.269 267 C CA 0.873 59.975 59.018 0.140 0.000 1.774 267 C CB -1.832 25.977 27.740 0.115 0.000 1.993 267 C HN 0.810 nan 8.230 nan 0.000 0.496 268 G N 1.056 109.904 108.800 0.080 0.000 2.480 268 G HA2 -0.178 3.959 3.960 0.295 0.000 0.216 268 G HA3 -0.178 3.959 3.960 0.295 0.000 0.216 268 G C 1.624 176.585 174.900 0.103 0.000 1.200 268 G CA 1.557 46.693 45.100 0.060 0.000 0.782 268 G HN 0.397 nan 8.290 nan 0.000 0.554 269 V N 1.287 121.122 119.914 -0.132 0.000 2.255 269 V HA -0.189 4.109 4.120 0.295 0.000 0.247 269 V C 2.709 178.873 176.094 0.117 0.000 1.051 269 V CA 1.752 63.993 62.300 -0.098 0.000 1.018 269 V CB -0.896 30.793 31.823 -0.223 0.000 0.641 269 V HN 0.347 nan 8.190 nan 0.000 0.445 270 L N -0.495 120.808 121.223 0.132 0.000 2.051 270 L HA -0.244 4.273 4.340 0.295 0.000 0.214 270 L C 2.217 179.189 176.870 0.170 0.000 1.076 270 L CA 2.204 57.126 54.840 0.136 0.000 0.758 270 L CB -0.994 41.111 42.059 0.077 0.000 0.890 270 L HN 0.450 nan 8.230 nan 0.000 0.433 271 Y N -0.447 119.901 120.300 0.079 0.000 2.062 271 Y HA -0.275 4.452 4.550 0.295 0.000 0.272 271 Y C 2.277 178.184 175.900 0.013 0.000 1.117 271 Y CA 2.229 60.345 58.100 0.026 0.000 1.095 271 Y CB -0.784 37.682 38.460 0.010 0.000 0.985 271 Y HN 0.164 nan 8.280 nan 0.000 0.479 272 F N 0.642 120.737 119.950 0.242 0.000 2.380 272 F HA -0.271 4.433 4.527 0.296 0.000 0.299 272 F C 2.191 177.998 175.800 0.013 0.000 1.064 272 F CA 1.622 59.687 58.000 0.107 0.000 1.432 272 F CB -1.225 37.816 39.000 0.068 0.000 1.089 272 F HN 0.123 nan 8.300 nan 0.000 0.562 273 T N -1.180 113.470 114.554 0.159 0.000 2.564 273 T HA 0.183 4.710 4.350 0.295 0.000 0.259 273 T C 1.125 175.828 174.700 0.006 0.000 1.087 273 T CA 1.368 63.515 62.100 0.077 0.000 1.184 273 T CB -0.792 68.104 68.868 0.046 0.000 0.864 273 T HN 0.361 nan 8.240 nan 0.000 0.403 274 G N -0.603 108.170 108.800 -0.044 0.000 2.579 274 G HA2 0.441 4.578 3.960 0.295 0.000 0.292 274 G HA3 0.441 4.578 3.960 0.295 0.000 0.292 274 G C -0.796 174.072 174.900 -0.054 0.000 1.484 274 G CA -0.036 45.019 45.100 -0.075 0.000 0.813 274 G HN 0.579 nan 8.290 nan 0.000 0.515 275 S N -0.398 115.264 115.700 -0.064 0.000 3.285 275 S HA -0.179 4.469 4.470 0.295 0.000 0.852 275 S C 1.079 175.651 174.600 -0.046 0.000 1.066 275 S CA 1.198 59.376 58.200 -0.037 0.000 1.184 275 S CB -0.293 62.911 63.200 0.006 0.000 0.953 275 S HN 0.828 nan 8.310 nan 0.000 0.299 276 D N 3.337 123.690 120.400 -0.079 0.000 2.149 276 D HA -0.111 4.707 4.640 0.295 0.000 0.198 276 D C 2.049 178.315 176.300 -0.057 0.000 0.990 276 D CA 1.857 55.792 54.000 -0.109 0.000 0.839 276 D CB -0.098 40.647 40.800 -0.092 0.000 0.948 276 D HN 0.674 nan 8.370 nan 0.000 0.460 277 I N -0.407 120.159 120.570 -0.007 0.000 2.058 277 I HA -0.257 4.090 4.170 0.295 0.000 0.235 277 I C 2.210 178.353 176.117 0.042 0.000 1.053 277 I CA 1.384 62.696 61.300 0.019 0.000 1.313 277 I CB -1.553 36.465 38.000 0.030 0.000 1.039 277 I HN -0.012 nan 8.210 nan 0.000 0.396 278 F N 2.833 122.752 119.950 -0.052 0.000 2.147 278 F HA -0.298 4.406 4.527 0.295 0.000 0.301 278 F C 2.110 177.897 175.800 -0.021 0.000 1.084 278 F CA 2.361 60.341 58.000 -0.034 0.000 1.268 278 F CB -0.722 38.234 39.000 -0.072 0.000 1.009 278 F HN 0.208 nan 8.300 nan 0.000 0.486 279 N N 0.112 118.795 118.700 -0.028 0.000 2.039 279 N HA -0.179 4.739 4.740 0.295 0.000 0.193 279 N C 2.145 177.555 175.510 -0.167 0.000 1.044 279 N CA 2.439 55.393 53.050 -0.160 0.000 0.847 279 N CB -0.561 37.756 38.487 -0.282 0.000 1.030 279 N HN 0.343 nan 8.380 nan 0.000 0.422 280 K N 1.149 121.484 120.400 -0.108 0.000 2.059 280 K HA -0.215 4.282 4.320 0.295 0.000 0.212 280 K C 1.756 178.320 176.600 -0.061 0.000 1.050 280 K CA 2.154 58.403 56.287 -0.064 0.000 0.927 280 K CB -1.587 30.890 32.500 -0.038 0.000 0.714 280 K HN 0.389 nan 8.250 nan 0.000 0.447 281 N N -0.543 118.107 118.700 -0.083 0.000 2.025 281 N HA -0.122 4.796 4.740 0.295 0.000 0.194 281 N C 2.065 177.551 175.510 -0.039 0.000 1.044 281 N CA 1.809 54.831 53.050 -0.046 0.000 0.851 281 N CB -0.174 38.296 38.487 -0.029 0.000 1.036 281 N HN 0.447 nan 8.380 nan 0.000 0.422 282 M N 1.009 120.500 119.600 -0.182 0.000 2.082 282 M HA -0.191 4.466 4.480 0.295 0.000 0.258 282 M C 1.730 178.027 176.300 -0.004 0.000 1.069 282 M CA 1.497 56.749 55.300 -0.081 0.000 1.102 282 M CB -0.011 32.363 32.600 -0.376 0.000 1.336 282 M HN 0.132 nan 8.290 nan 0.000 0.404 283 R N 0.334 120.811 120.500 -0.040 0.000 2.096 283 R HA -0.160 4.357 4.340 0.295 0.000 0.240 283 R C 2.174 178.484 176.300 0.016 0.000 1.139 283 R CA 1.871 57.971 56.100 0.001 0.000 0.952 283 R CB -1.716 28.588 30.300 0.006 0.000 0.854 283 R HN 0.539 nan 8.270 nan 0.000 0.436 284 A N 1.030 123.858 122.820 0.013 0.000 1.877 284 A HA -0.220 4.277 4.320 0.295 0.000 0.216 284 A C 2.155 179.750 177.584 0.019 0.000 1.186 284 A CA 1.829 53.876 52.037 0.016 0.000 0.620 284 A CB -0.857 18.152 19.000 0.014 0.000 0.822 284 A HN 0.508 nan 8.150 nan 0.000 0.443 285 H N 0.224 119.235 119.070 -0.099 0.000 2.422 285 H HA -0.024 4.709 4.556 0.295 0.000 0.298 285 H C 2.026 177.293 175.328 -0.103 0.000 1.098 285 H CA 1.788 57.726 56.048 -0.183 0.000 1.315 285 H CB -0.246 29.257 29.762 -0.432 0.000 1.382 285 H HN 0.390 nan 8.280 nan 0.000 0.523 286 A N 0.363 123.097 122.820 -0.145 0.000 1.873 286 A HA -0.072 4.425 4.320 0.295 0.000 0.215 286 A C 2.365 179.964 177.584 0.026 0.000 1.186 286 A CA 1.327 53.320 52.037 -0.072 0.000 0.616 286 A CB -0.931 18.091 19.000 0.035 0.000 0.823 286 A HN 0.438 nan 8.150 nan 0.000 0.442 287 L N 0.250 121.481 121.223 0.015 0.000 2.043 287 L HA -0.195 4.322 4.340 0.295 0.000 0.212 287 L C 2.255 179.106 176.870 -0.031 0.000 1.075 287 L CA 2.733 57.579 54.840 0.010 0.000 0.752 287 L CB -0.836 41.227 42.059 0.007 0.000 0.891 287 L HN 0.590 nan 8.230 nan 0.000 0.432 288 E N 0.235 120.396 120.200 -0.065 0.000 2.033 288 E HA -0.259 4.268 4.350 0.295 0.000 0.199 288 E C 1.697 178.236 176.600 -0.102 0.000 1.011 288 E CA 1.899 58.251 56.400 -0.080 0.000 0.815 288 E CB -0.178 29.481 29.700 -0.068 0.000 0.755 288 E HN 0.448 nan 8.360 nan 0.000 0.451 289 K N -0.745 119.558 120.400 -0.161 0.000 2.589 289 K HA 0.209 4.706 4.320 0.295 0.000 0.204 289 K C 0.077 176.649 176.600 -0.048 0.000 1.029 289 K CA 0.432 56.665 56.287 -0.089 0.000 1.177 289 K CB 0.281 32.724 32.500 -0.095 0.000 0.902 289 K HN 0.343 nan 8.250 nan 0.000 0.501 290 G N 1.346 110.099 108.800 -0.078 0.000 2.401 290 G HA2 -0.247 3.891 3.960 0.295 0.000 0.283 290 G HA3 -0.247 3.891 3.960 0.295 0.000 0.283 290 G C -0.670 174.035 174.900 -0.325 0.000 1.117 290 G CA -0.543 44.449 45.100 -0.180 0.000 1.051 290 G HN 0.213 nan 8.290 nan 0.000 0.510 291 F N -0.847 119.058 119.950 -0.076 0.000 2.628 291 F HA 0.671 5.375 4.527 0.295 0.000 0.309 291 F C 0.163 175.935 175.800 -0.046 0.000 1.108 291 F CA -0.412 57.551 58.000 -0.063 0.000 0.971 291 F CB 2.494 41.460 39.000 -0.057 0.000 1.279 291 F HN 0.140 nan 8.300 nan 0.000 0.441 292 T N 4.729 119.397 114.554 0.190 0.000 2.797 292 T HA 0.845 5.372 4.350 0.295 0.000 0.279 292 T C -0.838 173.932 174.700 0.117 0.000 0.991 292 T CA -0.276 61.890 62.100 0.109 0.000 0.979 292 T CB 0.323 69.227 68.868 0.060 0.000 0.943 292 T HN 0.433 nan 8.240 nan 0.000 0.444 293 I N 4.997 125.616 120.570 0.082 0.000 2.769 293 I HA 0.541 4.888 4.170 0.295 0.000 0.298 293 I C -0.437 175.709 176.117 0.049 0.000 1.128 293 I CA -1.061 60.278 61.300 0.066 0.000 1.031 293 I CB 2.450 40.481 38.000 0.052 0.000 1.235 293 I HN 0.833 nan 8.210 nan 0.000 0.423 294 N N 2.824 121.541 118.700 0.028 0.000 2.745 294 N HA 0.129 5.046 4.740 0.295 0.000 0.256 294 N C 0.293 175.699 175.510 -0.172 0.000 1.268 294 N CA -0.751 52.263 53.050 -0.059 0.000 0.887 294 N CB 1.346 39.774 38.487 -0.098 0.000 1.575 294 N HN 0.589 nan 8.380 nan 0.000 0.496 295 E N 0.572 120.499 120.200 -0.455 0.000 2.395 295 E HA -0.330 4.197 4.350 0.295 0.000 0.214 295 E C 0.091 176.496 176.600 -0.324 0.000 1.076 295 E CA 2.088 58.102 56.400 -0.642 0.000 0.855 295 E CB -0.738 28.167 29.700 -1.325 0.000 0.745 295 E HN 0.803 nan 8.360 nan 0.000 0.485 296 Y N 0.876 121.154 120.300 -0.037 0.000 2.559 296 Y HA 0.269 4.996 4.550 0.295 0.000 0.279 296 Y C 1.393 177.313 175.900 0.034 0.000 1.117 296 Y CA 0.483 58.583 58.100 0.001 0.000 1.263 296 Y CB 0.192 38.647 38.460 -0.008 0.000 1.230 296 Y HN 0.099 nan 8.280 nan 0.000 0.528 297 T N -1.224 113.431 114.554 0.168 0.000 2.749 297 T HA 0.469 4.996 4.350 0.295 0.000 0.310 297 T C -1.416 173.345 174.700 0.102 0.000 1.496 297 T CA -0.738 61.441 62.100 0.132 0.000 1.006 297 T CB 1.765 70.709 68.868 0.126 0.000 1.457 297 T HN 0.152 nan 8.240 nan 0.000 0.497 298 I N 0.963 121.588 120.570 0.092 0.000 2.378 298 I HA 0.761 5.108 4.170 0.295 0.000 0.291 298 I C -0.835 175.336 176.117 0.090 0.000 0.992 298 I CA -0.760 60.589 61.300 0.082 0.000 1.154 298 I CB 0.844 38.870 38.000 0.043 0.000 1.315 298 I HN 0.717 nan 8.210 nan 0.000 0.448 299 R N 6.409 126.994 120.500 0.143 0.000 2.808 299 R HA 0.580 5.097 4.340 0.295 0.000 0.272 299 R C -2.844 173.539 176.300 0.137 0.000 0.995 299 R CA -2.074 54.091 56.100 0.109 0.000 0.917 299 R CB 1.055 31.392 30.300 0.061 0.000 1.217 299 R HN 0.332 nan 8.270 nan 0.000 0.471 300 P HA 0.034 nan 4.420 nan 0.000 0.271 300 P C -0.854 176.357 177.300 -0.147 0.000 1.220 300 P CA -0.356 62.619 63.100 -0.209 0.000 0.768 300 P CB 0.597 32.173 31.700 -0.206 0.000 0.848 301 L N 4.066 125.173 121.223 -0.193 0.000 2.268 301 L HA 0.462 4.979 4.340 0.295 0.000 0.289 301 L C 0.911 177.711 176.870 -0.118 0.000 1.064 301 L CA 0.166 54.941 54.840 -0.109 0.000 0.824 301 L CB -0.095 41.915 42.059 -0.081 0.000 1.202 301 L HN 0.449 nan 8.230 nan 0.000 0.433 302 G N 3.440 112.189 108.800 -0.085 0.000 2.525 302 G HA2 0.373 4.510 3.960 0.295 0.000 0.276 302 G HA3 0.373 4.510 3.960 0.295 0.000 0.276 302 G C -0.108 174.755 174.900 -0.062 0.000 1.388 302 G CA -0.184 44.870 45.100 -0.077 0.000 1.050 302 G HN 0.829 nan 8.290 nan 0.000 0.520 303 V N -1.654 118.229 119.914 -0.051 0.000 2.572 303 V HA 0.551 4.848 4.120 0.295 0.000 0.291 303 V C 1.591 177.666 176.094 -0.031 0.000 1.039 303 V CA 1.940 64.216 62.300 -0.041 0.000 1.055 303 V CB -0.435 31.367 31.823 -0.036 0.000 0.969 303 V HN 2.362 nan 8.190 nan 0.000 0.482 304 T N 1.898 116.435 114.554 -0.028 0.000 5.686 304 T HA 0.204 4.731 4.350 0.295 0.000 0.270 304 T C 2.341 177.029 174.700 -0.020 0.000 2.206 304 T CA 2.188 64.275 62.100 -0.021 0.000 3.748 304 T CB -1.634 67.223 68.868 -0.017 0.000 0.697 304 T HN 2.979 nan 8.240 nan 0.000 1.085 305 G N -1.830 106.955 108.800 -0.025 0.000 2.254 305 G HA2 0.387 4.525 3.960 0.295 0.000 0.225 305 G HA3 0.387 4.525 3.960 0.295 0.000 0.225 305 G C 1.115 176.005 174.900 -0.017 0.000 1.003 305 G CA 1.122 46.210 45.100 -0.020 0.000 0.622 305 G HN 2.355 nan 8.290 nan 0.000 0.507 306 V N -0.315 119.589 119.914 -0.017 0.000 2.435 306 V HA 1.035 5.332 4.120 0.295 0.000 0.290 306 V C 0.290 176.372 176.094 -0.019 0.000 1.030 306 V CA 0.138 62.430 62.300 -0.013 0.000 0.881 306 V CB 1.343 33.162 31.823 -0.007 0.000 0.983 306 V HN 2.317 nan 8.190 nan 0.000 0.445 307 A N 3.218 126.028 122.820 -0.018 0.000 2.583 307 A HA 0.936 5.433 4.320 0.295 0.000 0.300 307 A C -0.343 177.230 177.584 -0.019 0.000 0.966 307 A CA 0.141 52.163 52.037 -0.024 0.000 0.673 307 A CB 0.579 19.554 19.000 -0.042 0.000 1.297 307 A HN 2.707 nan 8.150 nan 0.000 0.418 308 G N -0.809 107.981 108.800 -0.017 0.000 2.559 308 G HA2 0.752 4.889 3.960 0.295 0.000 0.291 308 G HA3 0.752 4.889 3.960 0.295 0.000 0.291 308 G C -0.854 174.041 174.900 -0.008 0.000 1.424 308 G CA 0.593 45.690 45.100 -0.006 0.000 0.786 308 G HN 1.929 nan 8.290 nan 0.000 0.485 309 E N -0.170 120.031 120.200 0.002 0.000 2.368 309 E HA 0.053 4.580 4.350 0.295 0.000 0.184 309 E C -2.645 173.958 176.600 0.004 0.000 1.222 309 E CA -0.540 55.861 56.400 0.002 0.000 0.421 309 E CB -0.690 29.005 29.700 -0.007 0.000 0.751 309 E HN 0.548 nan 8.360 nan 0.000 0.441 310 P HA -0.085 nan 4.420 nan 0.000 0.263 310 P C -0.044 177.264 177.300 0.014 0.000 1.162 310 P CA 0.242 63.358 63.100 0.027 0.000 0.758 310 P CB 0.379 32.109 31.700 0.050 0.000 0.773 311 L N 4.254 125.467 121.223 -0.016 0.000 2.439 311 L HA 0.413 4.930 4.340 0.295 0.000 0.259 311 L C -1.851 175.063 176.870 0.073 0.000 1.129 311 L CA -2.210 52.616 54.840 -0.024 0.000 0.803 311 L CB -0.611 41.303 42.059 -0.242 0.000 1.161 311 L HN 0.284 nan 8.230 nan 0.000 0.462 312 P HA 0.181 nan 4.420 nan 0.000 0.271 312 P C -0.638 176.759 177.300 0.162 0.000 1.220 312 P CA -0.088 63.085 63.100 0.122 0.000 0.768 312 P CB 0.834 32.598 31.700 0.106 0.000 0.848 313 V N 0.413 120.403 119.914 0.128 0.000 2.525 313 V HA 0.454 4.751 4.120 0.295 0.000 0.299 313 V C -0.252 175.851 176.094 0.014 0.000 1.034 313 V CA -0.311 62.048 62.300 0.097 0.000 0.863 313 V CB 2.191 34.103 31.823 0.149 0.000 0.999 313 V HN 0.399 nan 8.190 nan 0.000 0.423 314 D N 3.398 123.721 120.400 -0.129 0.000 2.474 314 D HA 0.223 5.040 4.640 0.295 0.000 0.213 314 D C 0.482 176.324 176.300 -0.765 0.000 1.120 314 D CA 1.044 54.891 54.000 -0.256 0.000 0.836 314 D CB 1.360 42.090 40.800 -0.118 0.000 1.019 314 D HN 0.894 nan 8.370 nan 0.000 0.507 315 S N -0.849 114.406 115.700 -0.741 0.000 2.578 315 S HA 0.162 4.809 4.470 0.295 0.000 0.272 315 S C 0.597 174.996 174.600 -0.334 0.000 1.145 315 S CA -0.771 56.893 58.200 -0.893 0.000 0.835 315 S CB 2.217 65.158 63.200 -0.432 0.000 1.104 315 S HN -0.165 nan 8.310 nan 0.000 0.458 316 E N 0.614 120.780 120.200 -0.056 0.000 2.136 316 E HA -0.304 4.223 4.350 0.295 0.000 0.202 316 E C 1.539 178.262 176.600 0.206 0.000 1.019 316 E CA 2.220 58.726 56.400 0.177 0.000 0.819 316 E CB -0.293 29.651 29.700 0.406 0.000 0.739 316 E HN 0.624 nan 8.360 nan 0.000 0.458 317 Q N 0.868 120.812 119.800 0.241 0.000 2.077 317 Q HA -0.194 4.323 4.340 0.295 0.000 0.206 317 Q C 1.645 177.684 176.000 0.065 0.000 0.989 317 Q CA 1.912 57.883 55.803 0.279 0.000 0.853 317 Q CB -0.415 28.370 28.738 0.077 0.000 0.907 317 Q HN 0.359 nan 8.270 nan 0.000 0.418 318 D N -0.305 120.028 120.400 -0.111 0.000 2.203 318 D HA -0.197 4.621 4.640 0.295 0.000 0.199 318 D C 1.397 177.394 176.300 -0.506 0.000 0.997 318 D CA 1.190 54.996 54.000 -0.323 0.000 0.863 318 D CB -0.152 40.517 40.800 -0.218 0.000 0.928 318 D HN 0.205 nan 8.370 nan 0.000 0.458 319 I N -0.277 120.173 120.570 -0.200 0.000 2.110 319 I HA -0.202 4.145 4.170 0.295 0.000 0.236 319 I C 1.733 177.776 176.117 -0.122 0.000 1.068 319 I CA 0.853 62.069 61.300 -0.141 0.000 1.333 319 I CB -0.380 37.474 38.000 -0.242 0.000 1.054 319 I HN -0.077 nan 8.210 nan 0.000 0.402 320 F N 1.438 121.406 119.950 0.029 0.000 2.032 320 F HA -0.347 4.357 4.527 0.295 0.000 0.297 320 F C 2.396 178.222 175.800 0.044 0.000 1.125 320 F CA 2.037 60.113 58.000 0.126 0.000 1.202 320 F CB -1.339 37.778 39.000 0.195 0.000 0.958 320 F HN 0.150 nan 8.300 nan 0.000 0.491 321 D N -1.196 119.287 120.400 0.138 0.000 2.170 321 D HA -0.248 4.569 4.640 0.295 0.000 0.193 321 D C 2.158 178.429 176.300 -0.048 0.000 1.004 321 D CA 1.798 55.787 54.000 -0.019 0.000 0.860 321 D CB -0.687 39.974 40.800 -0.231 0.000 0.931 321 D HN 0.271 nan 8.370 nan 0.000 0.448 322 Y N 0.340 120.595 120.300 -0.076 0.000 2.114 322 Y HA -0.038 4.689 4.550 0.295 0.000 0.284 322 Y C 2.090 177.790 175.900 -0.334 0.000 1.143 322 Y CA 0.566 58.498 58.100 -0.280 0.000 1.135 322 Y CB -0.916 37.089 38.460 -0.759 0.000 0.980 322 Y HN 0.070 nan 8.280 nan 0.000 0.499 323 I N -1.199 119.267 120.570 -0.173 0.000 3.752 323 I HA 0.099 4.446 4.170 0.295 0.000 0.313 323 I C -0.127 176.035 176.117 0.075 0.000 1.304 323 I CA -0.082 61.144 61.300 -0.123 0.000 1.171 323 I CB -0.889 37.040 38.000 -0.119 0.000 1.038 323 I HN 0.045 nan 8.210 nan 0.000 0.427 324 Q N 0.738 120.626 119.800 0.146 0.000 2.417 324 Q HA -0.229 4.288 4.340 0.295 0.000 0.368 324 Q C -1.255 174.935 176.000 0.317 0.000 1.359 324 Q CA 1.049 56.971 55.803 0.198 0.000 1.122 324 Q CB -1.179 27.640 28.738 0.135 0.000 1.295 324 Q HN 0.728 nan 8.270 nan 0.000 0.337 325 W N -0.104 121.316 121.300 0.200 0.000 2.915 325 W HA 0.536 5.373 4.660 0.295 0.000 0.337 325 W C 0.194 176.667 176.519 -0.078 0.000 1.102 325 W CA -0.830 56.575 57.345 0.100 0.000 1.224 325 W CB 1.064 30.635 29.460 0.186 0.000 1.416 325 W HN 0.356 nan 8.180 nan 0.000 0.503 326 R N 2.833 123.458 120.500 0.207 0.000 2.489 326 R HA 0.031 4.548 4.340 0.295 0.000 0.287 326 R C -0.643 175.418 176.300 -0.398 0.000 1.053 326 R CA -0.266 55.802 56.100 -0.053 0.000 1.036 326 R CB -0.708 29.580 30.300 -0.020 0.000 0.966 326 R HN 0.498 nan 8.270 nan 0.000 0.432 327 Y N 2.307 122.316 120.300 -0.484 0.000 2.849 327 Y HA -0.017 4.711 4.550 0.296 0.000 0.362 327 Y C 0.685 176.198 175.900 -0.646 0.000 1.320 327 Y CA 0.811 58.474 58.100 -0.727 0.000 1.678 327 Y CB 0.227 38.488 38.460 -0.331 0.000 1.220 327 Y HN 0.706 nan 8.280 nan 0.000 0.518 328 R N 5.278 124.983 120.500 -1.325 0.000 2.248 328 R HA 0.108 4.625 4.340 0.295 0.000 0.337 328 R C 0.020 175.870 176.300 -0.749 0.000 1.106 328 R CA -0.216 55.397 56.100 -0.811 0.000 0.959 328 R CB 0.147 30.029 30.300 -0.696 0.000 1.075 328 R HN 0.694 nan 8.270 nan 0.000 0.480 329 E N 4.010 123.977 120.200 -0.388 0.000 2.436 329 E HA -0.054 4.474 4.350 0.295 0.000 0.262 329 E C -1.378 175.079 176.600 -0.238 0.000 1.063 329 E CA -1.504 54.809 56.400 -0.145 0.000 0.944 329 E CB 0.712 30.413 29.700 0.000 0.000 0.950 329 E HN 0.327 nan 8.360 nan 0.000 0.444 330 P HA -0.364 nan 4.420 nan 0.000 0.219 330 P C 1.143 178.321 177.300 -0.203 0.000 1.159 330 P CA 2.009 65.019 63.100 -0.150 0.000 0.944 330 P CB -0.116 31.551 31.700 -0.055 0.000 0.792 331 K N 0.216 120.524 120.400 -0.155 0.000 2.000 331 K HA -0.219 4.278 4.320 0.295 0.000 0.218 331 K C 0.629 177.112 176.600 -0.194 0.000 1.053 331 K CA 2.320 58.515 56.287 -0.153 0.000 0.946 331 K CB -1.312 31.116 32.500 -0.120 0.000 0.723 331 K HN -0.005 nan 8.250 nan 0.000 0.446 332 D N 1.443 121.714 120.400 -0.215 0.000 2.621 332 D HA -0.040 4.777 4.640 0.295 0.000 0.261 332 D C 0.302 176.370 176.300 -0.387 0.000 1.324 332 D CA 0.544 54.392 54.000 -0.254 0.000 0.965 332 D CB -0.211 40.441 40.800 -0.248 0.000 1.061 332 D HN 0.305 nan 8.370 nan 0.000 0.471 333 R N -0.833 119.410 120.500 -0.429 0.000 2.600 333 R HA 0.145 4.662 4.340 0.295 0.000 0.392 333 R C 0.866 176.962 176.300 -0.341 0.000 1.032 333 R CA -0.092 55.594 56.100 -0.689 0.000 1.139 333 R CB 0.569 30.180 30.300 -1.148 0.000 1.400 333 R HN -0.105 nan 8.270 nan 0.000 0.566 334 S N 1.526 117.127 115.700 -0.165 0.000 2.727 334 S HA -0.064 4.583 4.470 0.295 0.000 0.226 334 S C -0.085 174.527 174.600 0.021 0.000 0.963 334 S CA 0.748 58.912 58.200 -0.060 0.000 0.950 334 S CB -0.279 62.888 63.200 -0.055 0.000 0.779 334 S HN 0.456 nan 8.310 nan 0.000 0.532 335 E N 0.000 120.258 120.200 0.097 0.000 2.725 335 E HA 0.000 4.527 4.350 0.295 0.000 0.291 335 E CA 0.000 56.494 56.400 0.156 0.000 0.976 335 E CB 0.000 29.743 29.700 0.072 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440