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 1wl7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHFHPFGNVN FYEMDWSLKG DLWAHDPVIA KEGSRWYVFH TGSGIQIKTS DATA SEQUENCE EDGVHWENMG RVFPSLPDWC KQYVPEKDED HLWAPDICFY NGIYYLYYSV DATA SEQUENCE STFGKNTSVI GLATNRTLDP RDPDYEWKDM GPVIHSTASD NYNAIDPNVV DATA SEQUENCE FDQEGQPWLS FGSFWSGIQL IQLDTETMKP AAQAELLTIA SRGEEPNAIE DATA SEQUENCE APFIVCRNGY YYLFVSFDFC CRGIESTYKI AVGRSKDITG PYVDKNGVSM DATA SEQUENCE MQGGGTILDA GNDRWIGPGH CAVYFSGVSA ILVNHAYDAL KNGEPTLQIR DATA SEQUENCE PLYWDDEGWP YL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.982 176.094 -0.187 0.000 1.182 2 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 2 V CB 0.000 31.542 31.823 -0.468 0.000 1.184 3 H N 3.125 122.158 119.070 -0.062 0.000 2.426 3 H HA -0.169 4.385 4.556 -0.003 0.000 0.298 3 H C 1.383 176.759 175.328 0.081 0.000 1.107 3 H CA 2.649 58.712 56.048 0.025 0.000 1.298 3 H CB -0.296 29.487 29.762 0.035 0.000 1.377 3 H HN 0.777 nan 8.280 nan 0.000 0.519 4 F N -0.106 119.584 119.950 -0.433 0.000 2.776 4 F HA 0.296 4.822 4.527 -0.002 0.000 0.300 4 F C 0.207 176.074 175.800 0.112 0.000 1.116 4 F CA -0.411 57.481 58.000 -0.179 0.000 1.375 4 F CB 0.059 38.793 39.000 -0.443 0.000 1.109 4 F HN 0.002 nan 8.300 nan 0.000 0.585 5 H N 2.105 121.123 119.070 -0.086 0.000 2.511 5 H HA 0.316 4.870 4.556 -0.003 0.000 0.228 5 H C -2.732 172.735 175.328 0.232 0.000 1.424 5 H CA -2.909 53.263 56.048 0.207 0.000 1.321 5 H CB -0.113 29.901 29.762 0.419 0.000 1.720 5 H HN 0.086 nan 8.280 nan 0.000 0.512 6 P HA 0.062 nan 4.420 nan 0.000 0.271 6 P C -0.050 177.188 177.300 -0.103 0.000 1.220 6 P CA 0.033 63.203 63.100 0.116 0.000 0.768 6 P CB 0.809 32.563 31.700 0.091 0.000 0.848 7 F N 1.742 121.705 119.950 0.021 0.000 2.781 7 F HA 0.298 4.824 4.527 -0.002 0.000 0.322 7 F C 1.725 177.456 175.800 -0.115 0.000 1.108 7 F CA 0.827 58.789 58.000 -0.063 0.000 1.179 7 F CB 0.301 39.338 39.000 0.062 0.000 1.072 7 F HN 0.577 nan 8.300 nan 0.000 0.545 8 G N 1.239 110.067 108.800 0.046 0.000 2.552 8 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.265 8 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.265 8 G C -0.275 174.618 174.900 -0.013 0.000 1.234 8 G CA -0.357 44.745 45.100 0.002 0.000 0.944 8 G HN 0.184 nan 8.290 nan 0.000 0.568 9 N N 0.774 119.459 118.700 -0.025 0.000 2.801 9 N HA 0.481 5.220 4.740 -0.003 0.000 0.235 9 N C -0.608 174.869 175.510 -0.054 0.000 1.069 9 N CA 0.021 53.046 53.050 -0.042 0.000 0.946 9 N CB 1.429 39.904 38.487 -0.021 0.000 1.212 9 N HN 0.560 nan 8.380 nan 0.000 0.509 10 V N 1.526 121.359 119.914 -0.134 0.000 2.638 10 V HA 0.307 4.426 4.120 -0.003 0.000 0.306 10 V C 0.111 176.038 176.094 -0.279 0.000 1.052 10 V CA -1.092 61.127 62.300 -0.135 0.000 0.885 10 V CB 2.469 34.264 31.823 -0.046 0.000 0.999 10 V HN 0.520 nan 8.190 nan 0.000 0.424 11 N N 3.550 122.184 118.700 -0.111 0.000 2.645 11 N HA 0.316 5.054 4.740 -0.003 0.000 0.233 11 N C 0.824 176.362 175.510 0.046 0.000 1.058 11 N CA -0.361 52.636 53.050 -0.090 0.000 0.942 11 N CB 0.254 38.752 38.487 0.017 0.000 1.210 11 N HN 0.669 nan 8.380 nan 0.000 0.512 12 F N 1.241 121.177 119.950 -0.023 0.000 2.154 12 F HA -0.294 4.231 4.527 -0.003 0.000 0.301 12 F C 1.211 177.159 175.800 0.248 0.000 1.087 12 F CA 0.859 58.945 58.000 0.142 0.000 1.274 12 F CB -0.099 38.868 39.000 -0.056 0.000 1.009 12 F HN 0.632 nan 8.300 nan 0.000 0.485 13 Y N -0.224 120.268 120.300 0.320 0.000 2.421 13 Y HA -0.227 4.322 4.550 -0.002 0.000 0.292 13 Y C 2.410 178.432 175.900 0.203 0.000 1.136 13 Y CA 0.838 59.070 58.100 0.220 0.000 1.255 13 Y CB -0.354 38.226 38.460 0.199 0.000 0.991 13 Y HN 0.195 nan 8.280 nan 0.000 0.552 14 E N 1.396 121.771 120.200 0.291 0.000 2.170 14 E HA -0.060 4.289 4.350 -0.003 0.000 0.191 14 E C 0.811 177.440 176.600 0.048 0.000 0.981 14 E CA 0.091 56.586 56.400 0.157 0.000 0.830 14 E CB 0.077 29.842 29.700 0.109 0.000 0.775 14 E HN 0.347 nan 8.360 nan 0.000 0.470 15 M N 1.077 120.656 119.600 -0.034 0.000 2.241 15 M HA 0.250 4.728 4.480 -0.003 0.000 0.335 15 M C -0.267 175.785 176.300 -0.412 0.000 1.122 15 M CA -0.481 54.635 55.300 -0.306 0.000 1.164 15 M CB 0.762 33.018 32.600 -0.573 0.000 1.459 15 M HN -0.258 nan 8.290 nan 0.000 0.461 16 D N 1.943 122.110 120.400 -0.389 0.000 2.365 16 D HA 0.195 4.833 4.640 -0.003 0.000 0.237 16 D C -1.197 174.891 176.300 -0.353 0.000 1.190 16 D CA -0.087 53.764 54.000 -0.249 0.000 0.867 16 D CB 0.222 40.936 40.800 -0.144 0.000 1.050 16 D HN 0.609 nan 8.370 nan 0.000 0.491 17 W N 2.997 124.246 121.300 -0.084 0.000 2.136 17 W HA 0.191 4.849 4.660 -0.003 0.000 0.436 17 W C 0.373 176.818 176.519 -0.124 0.000 0.624 17 W CA -0.591 56.678 57.345 -0.127 0.000 2.276 17 W CB 0.028 29.403 29.460 -0.142 0.000 1.277 17 W HN 0.206 nan 8.180 nan 0.000 0.595 18 S N 2.117 117.826 115.700 0.014 0.000 2.955 18 S HA 0.285 4.754 4.470 -0.003 0.000 0.294 18 S C 0.387 174.963 174.600 -0.040 0.000 1.198 18 S CA -0.595 57.605 58.200 0.000 0.000 1.008 18 S CB -0.161 63.032 63.200 -0.010 0.000 1.279 18 S HN 0.110 nan 8.310 nan 0.000 0.508 19 L N 3.223 124.448 121.223 0.003 0.000 2.485 19 L HA 0.274 4.612 4.340 -0.003 0.000 0.275 19 L C 0.598 177.488 176.870 0.033 0.000 1.207 19 L CA 0.156 55.012 54.840 0.028 0.000 0.855 19 L CB 0.122 42.217 42.059 0.061 0.000 1.114 19 L HN 0.325 nan 8.230 nan 0.000 0.485 20 K N 1.532 121.967 120.400 0.059 0.000 2.512 20 K HA 0.750 5.068 4.320 -0.003 0.000 0.263 20 K C 0.025 176.734 176.600 0.182 0.000 0.966 20 K CA -0.021 56.338 56.287 0.120 0.000 0.851 20 K CB 2.213 34.819 32.500 0.177 0.000 1.395 20 K HN 0.802 nan 8.250 nan 0.000 0.440 21 G N 1.248 110.146 108.800 0.163 0.000 2.445 21 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.212 21 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.212 21 G C -1.485 173.511 174.900 0.160 0.000 1.217 21 G CA -0.635 44.563 45.100 0.164 0.000 1.002 21 G HN 0.508 nan 8.290 nan 0.000 0.574 22 D N 1.797 122.305 120.400 0.180 0.000 2.402 22 D HA 0.393 5.031 4.640 -0.003 0.000 0.235 22 D C 1.269 177.663 176.300 0.156 0.000 1.226 22 D CA 0.094 54.195 54.000 0.168 0.000 0.918 22 D CB 0.654 41.553 40.800 0.166 0.000 1.043 22 D HN 0.391 nan 8.370 nan 0.000 0.506 23 L N 0.830 122.123 121.223 0.116 0.000 2.693 23 L HA 0.228 4.566 4.340 -0.003 0.000 0.235 23 L C 0.764 177.619 176.870 -0.025 0.000 1.127 23 L CA -0.574 54.269 54.840 0.005 0.000 0.914 23 L CB 0.214 42.266 42.059 -0.013 0.000 1.193 23 L HN 0.342 nan 8.230 nan 0.000 0.502 24 W N 2.518 123.772 121.300 -0.078 0.000 2.469 24 W HA 0.386 5.044 4.660 -0.003 0.000 0.321 24 W C 0.169 176.531 176.519 -0.262 0.000 1.415 24 W CA 0.100 57.387 57.345 -0.097 0.000 1.308 24 W CB 0.342 29.790 29.460 -0.021 0.000 1.368 24 W HN 0.033 nan 8.180 nan 0.000 0.546 25 A N 5.570 128.015 122.820 -0.625 0.000 2.604 25 A HA 0.515 4.833 4.320 -0.003 0.000 0.295 25 A C -1.917 175.177 177.584 -0.815 0.000 1.067 25 A CA -0.648 50.902 52.037 -0.812 0.000 0.683 25 A CB 1.768 20.312 19.000 -0.760 0.000 1.281 25 A HN 0.670 nan 8.150 nan 0.000 0.407 26 H N 1.309 120.038 119.070 -0.569 0.000 2.966 26 H HA 0.319 4.874 4.556 -0.003 0.000 0.347 26 H C -1.226 174.052 175.328 -0.084 0.000 1.048 26 H CA 0.191 55.907 56.048 -0.554 0.000 1.295 26 H CB 1.406 30.858 29.762 -0.518 0.000 1.744 26 H HN 0.893 nan 8.280 nan 0.000 0.513 27 D N 3.011 123.415 120.400 0.006 0.000 2.828 27 D HA -0.116 4.523 4.640 -0.003 0.000 0.241 27 D C -2.584 173.775 176.300 0.098 0.000 1.142 27 D CA 0.151 54.050 54.000 -0.167 0.000 0.755 27 D CB -0.700 39.782 40.800 -0.530 0.000 1.014 27 D HN 0.393 nan 8.370 nan 0.000 0.420 28 P HA 0.440 nan 4.420 nan 0.000 0.278 28 P C -0.080 177.363 177.300 0.239 0.000 1.258 28 P CA -0.450 62.752 63.100 0.169 0.000 0.811 28 P CB 1.946 33.641 31.700 -0.008 0.000 1.063 29 V N -1.605 118.501 119.914 0.321 0.000 3.147 29 V HA 0.679 4.798 4.120 -0.003 0.000 0.306 29 V C -0.718 175.629 176.094 0.422 0.000 1.209 29 V CA -0.966 61.601 62.300 0.444 0.000 1.023 29 V CB 1.983 34.136 31.823 0.549 0.000 1.059 29 V HN 0.385 nan 8.190 nan 0.000 0.435 30 I N 1.385 122.175 120.570 0.367 0.000 2.828 30 I HA 0.942 5.111 4.170 -0.003 0.000 0.302 30 I C -0.048 176.150 176.117 0.134 0.000 1.101 30 I CA -0.815 60.636 61.300 0.252 0.000 1.031 30 I CB 2.302 40.430 38.000 0.214 0.000 1.231 30 I HN 1.118 nan 8.210 nan 0.000 0.427 31 A N 4.405 127.397 122.820 0.288 0.000 2.539 31 A HA 0.771 5.089 4.320 -0.003 0.000 0.296 31 A C -1.358 176.216 177.584 -0.016 0.000 1.073 31 A CA -0.665 51.436 52.037 0.107 0.000 0.700 31 A CB 2.247 21.477 19.000 0.384 0.000 1.296 31 A HN 0.674 nan 8.150 nan 0.000 0.405 32 K N 0.973 121.113 120.400 -0.434 0.000 2.397 32 K HA 0.550 4.869 4.320 -0.003 0.000 0.253 32 K C -1.344 175.095 176.600 -0.268 0.000 0.932 32 K CA -0.209 55.789 56.287 -0.482 0.000 0.795 32 K CB 1.689 33.549 32.500 -1.067 0.000 1.159 32 K HN 0.775 nan 8.250 nan 0.000 0.424 33 E N 3.126 123.275 120.200 -0.085 0.000 2.241 33 E HA 0.377 4.725 4.350 -0.003 0.000 0.263 33 E C 0.018 176.594 176.600 -0.041 0.000 0.882 33 E CA -0.070 56.310 56.400 -0.032 0.000 0.769 33 E CB 1.270 31.013 29.700 0.072 0.000 1.185 33 E HN 0.880 nan 8.360 nan 0.000 0.415 34 G N 3.106 111.862 108.800 -0.073 0.000 2.561 34 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.289 34 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.289 34 G C 0.691 175.534 174.900 -0.096 0.000 1.169 34 G CA 0.522 45.589 45.100 -0.054 0.000 0.980 34 G HN 0.958 nan 8.290 nan 0.000 0.550 35 S N 0.088 115.753 115.700 -0.058 0.000 2.540 35 S HA 0.439 4.907 4.470 -0.003 0.000 0.218 35 S C 0.905 175.494 174.600 -0.019 0.000 0.977 35 S CA 0.456 58.633 58.200 -0.039 0.000 0.918 35 S CB 0.350 63.558 63.200 0.013 0.000 0.806 35 S HN 0.701 nan 8.310 nan 0.000 0.496 36 R N 0.542 120.991 120.500 -0.085 0.000 2.486 36 R HA 0.474 4.812 4.340 -0.003 0.000 0.286 36 R C -1.511 174.629 176.300 -0.267 0.000 0.999 36 R CA -0.554 55.469 56.100 -0.128 0.000 0.993 36 R CB 0.755 30.914 30.300 -0.236 0.000 1.084 36 R HN 0.336 nan 8.270 nan 0.000 0.487 37 W N 1.809 122.833 121.300 -0.460 0.000 2.627 37 W HA 0.394 5.053 4.660 -0.002 0.000 0.339 37 W C -0.753 175.537 176.519 -0.382 0.000 1.058 37 W CA -0.365 56.841 57.345 -0.231 0.000 1.223 37 W CB 0.668 30.103 29.460 -0.041 0.000 1.389 37 W HN 0.394 nan 8.180 nan 0.000 0.541 38 Y N 0.839 121.416 120.300 0.462 0.000 2.406 38 Y HA 0.589 5.138 4.550 -0.001 0.000 0.340 38 Y C -0.394 175.622 175.900 0.193 0.000 0.975 38 Y CA -1.354 56.905 58.100 0.265 0.000 1.056 38 Y CB 1.657 40.128 38.460 0.018 0.000 1.210 38 Y HN 0.009 nan 8.280 nan 0.000 0.448 39 V N 4.579 124.584 119.914 0.151 0.000 2.459 39 V HA 0.473 4.591 4.120 -0.003 0.000 0.295 39 V C -0.931 175.096 176.094 -0.111 0.000 1.029 39 V CA -0.944 61.364 62.300 0.012 0.000 0.874 39 V CB 1.178 32.851 31.823 -0.250 0.000 0.985 39 V HN 0.518 nan 8.190 nan 0.000 0.438 40 F N 4.797 124.888 119.950 0.235 0.000 2.495 40 F HA 0.726 5.252 4.527 -0.002 0.000 0.327 40 F C 0.355 176.293 175.800 0.231 0.000 1.103 40 F CA -0.410 57.694 58.000 0.172 0.000 0.949 40 F CB 1.558 40.641 39.000 0.138 0.000 1.142 40 F HN 0.700 nan 8.300 nan 0.000 0.457 41 H N -1.353 117.876 119.070 0.265 0.000 2.933 41 H HA 0.376 4.931 4.556 -0.002 0.000 0.310 41 H C -1.224 174.243 175.328 0.232 0.000 1.351 41 H CA -1.076 55.105 56.048 0.222 0.000 1.137 41 H CB 0.659 30.513 29.762 0.154 0.000 1.853 41 H HN 0.381 nan 8.280 nan 0.000 0.539 42 T N 0.563 115.347 114.554 0.384 0.000 2.934 42 T HA 0.473 4.822 4.350 -0.003 0.000 0.306 42 T C 0.608 175.458 174.700 0.249 0.000 1.042 42 T CA 1.425 63.732 62.100 0.345 0.000 1.145 42 T CB 0.227 69.311 68.868 0.360 0.000 0.982 42 T HN 0.898 nan 8.240 nan 0.000 0.544 43 G N 1.465 110.324 108.800 0.098 0.000 2.341 43 G HA2 0.346 4.304 3.960 -0.003 0.000 0.293 43 G HA3 0.346 4.304 3.960 -0.003 0.000 0.293 43 G C -0.485 174.243 174.900 -0.286 0.000 1.298 43 G CA -0.504 44.472 45.100 -0.207 0.000 0.868 43 G HN 0.966 nan 8.290 nan 0.000 0.540 44 S N -0.346 115.050 115.700 -0.507 0.000 2.546 44 S HA 0.428 4.896 4.470 -0.003 0.000 0.290 44 S C 1.655 176.210 174.600 -0.075 0.000 1.262 44 S CA 1.122 59.202 58.200 -0.200 0.000 1.083 44 S CB 0.701 63.825 63.200 -0.127 0.000 0.859 44 S HN 2.757 nan 8.310 nan 0.000 0.495 45 G N 3.185 111.986 108.800 0.002 0.000 2.212 45 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.267 45 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.267 45 G C 0.389 175.268 174.900 -0.035 0.000 1.002 45 G CA 0.014 45.134 45.100 0.034 0.000 0.729 45 G HN 1.714 nan 8.290 nan 0.000 0.517 46 I N -1.965 118.575 120.570 -0.050 0.000 7.870 46 I HA -0.180 3.988 4.170 -0.003 0.000 0.126 46 I C 0.202 176.241 176.117 -0.131 0.000 1.847 46 I CA 0.101 61.361 61.300 -0.067 0.000 2.037 46 I CB -0.494 37.446 38.000 -0.101 0.000 3.728 46 I HN 0.255 nan 8.210 nan 0.000 0.169 47 Q N 6.174 125.820 119.800 -0.257 0.000 2.340 47 Q HA 0.657 4.995 4.340 -0.003 0.000 0.249 47 Q C -0.175 175.668 176.000 -0.262 0.000 0.957 47 Q CA -0.067 55.528 55.803 -0.346 0.000 0.882 47 Q CB 1.827 30.167 28.738 -0.662 0.000 1.235 47 Q HN 0.511 nan 8.270 nan 0.000 0.439 48 I N 1.218 121.710 120.570 -0.130 0.000 2.545 48 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 48 I C -0.215 175.911 176.117 0.016 0.000 1.040 48 I CA -0.717 60.506 61.300 -0.127 0.000 1.068 48 I CB 1.992 39.926 38.000 -0.110 0.000 1.251 48 I HN 0.225 nan 8.210 nan 0.000 0.424 49 K N 2.566 123.006 120.400 0.066 0.000 2.385 49 K HA 0.751 5.069 4.320 -0.003 0.000 0.248 49 K C -0.923 175.875 176.600 0.330 0.000 0.955 49 K CA -0.803 55.620 56.287 0.227 0.000 0.816 49 K CB 2.743 35.400 32.500 0.262 0.000 1.250 49 K HN 0.560 nan 8.250 nan 0.000 0.434 50 T N -0.457 114.291 114.554 0.323 0.000 2.896 50 T HA 0.538 4.887 4.350 -0.003 0.000 0.297 50 T C -1.651 172.961 174.700 -0.147 0.000 1.108 50 T CA -0.497 61.653 62.100 0.083 0.000 1.004 50 T CB 1.647 70.478 68.868 -0.062 0.000 1.159 50 T HN 0.484 nan 8.240 nan 0.000 0.499 51 S N 1.316 116.707 115.700 -0.515 0.000 2.541 51 S HA 0.413 4.881 4.470 -0.003 0.000 0.271 51 S C 0.231 174.578 174.600 -0.421 0.000 1.133 51 S CA -0.525 57.227 58.200 -0.748 0.000 0.876 51 S CB 1.858 63.953 63.200 -1.842 0.000 1.105 51 S HN 0.803 nan 8.310 nan 0.000 0.470 52 E N 0.926 120.940 120.200 -0.310 0.000 2.318 52 E HA 0.006 4.354 4.350 -0.003 0.000 0.193 52 E C 0.025 176.570 176.600 -0.091 0.000 0.998 52 E CA 0.929 57.247 56.400 -0.136 0.000 0.859 52 E CB 0.182 29.814 29.700 -0.113 0.000 0.812 52 E HN 0.748 nan 8.360 nan 0.000 0.492 53 D N -2.317 117.878 120.400 -0.340 0.000 2.525 53 D HA 0.128 4.767 4.640 -0.003 0.000 0.231 53 D C 1.174 176.826 176.300 -1.079 0.000 1.216 53 D CA 0.451 54.206 54.000 -0.409 0.000 0.813 53 D CB 0.467 41.110 40.800 -0.262 0.000 1.108 53 D HN 0.092 nan 8.370 nan 0.000 0.524 54 G N -0.078 107.780 108.800 -1.571 0.000 2.176 54 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.253 54 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.253 54 G C 0.906 175.383 174.900 -0.706 0.000 0.979 54 G CA 0.550 44.666 45.100 -1.641 0.000 0.641 54 G HN 0.365 nan 8.290 nan 0.000 0.530 55 V N 0.373 119.819 119.914 -0.780 0.000 2.911 55 V HA 0.256 4.375 4.120 -0.003 0.000 0.237 55 V C 0.977 176.737 176.094 -0.557 0.000 1.156 55 V CA 0.805 62.791 62.300 -0.525 0.000 1.180 55 V CB -0.031 31.375 31.823 -0.695 0.000 0.932 55 V HN 0.470 nan 8.190 nan 0.000 0.483 56 H N -0.587 118.221 119.070 -0.437 0.000 2.705 56 H HA 0.232 4.786 4.556 -0.003 0.000 0.291 56 H C -1.259 173.802 175.328 -0.446 0.000 1.085 56 H CA -0.585 55.296 56.048 -0.279 0.000 1.357 56 H CB 0.220 29.851 29.762 -0.219 0.000 1.419 56 H HN 0.332 nan 8.280 nan 0.000 0.462 57 W N 2.320 123.628 121.300 0.014 0.000 2.570 57 W HA 0.342 5.001 4.660 -0.003 0.000 0.337 57 W C 0.142 176.675 176.519 0.024 0.000 1.067 57 W CA -0.689 56.657 57.345 0.002 0.000 1.229 57 W CB 1.342 30.794 29.460 -0.013 0.000 1.355 57 W HN 0.541 nan 8.180 nan 0.000 0.555 58 E N 1.261 121.619 120.200 0.263 0.000 2.331 58 E HA 0.362 4.711 4.350 -0.003 0.000 0.275 58 E C -0.850 175.854 176.600 0.173 0.000 0.895 58 E CA -1.110 55.391 56.400 0.169 0.000 0.753 58 E CB 1.082 30.830 29.700 0.079 0.000 1.216 58 E HN 0.215 nan 8.360 nan 0.000 0.434 59 N N 2.068 120.851 118.700 0.138 0.000 2.407 59 N HA 0.023 4.761 4.740 -0.003 0.000 0.250 59 N C -0.059 175.502 175.510 0.087 0.000 1.236 59 N CA 0.399 53.520 53.050 0.118 0.000 0.879 59 N CB 0.952 39.490 38.487 0.085 0.000 1.088 59 N HN 0.713 nan 8.380 nan 0.000 0.450 60 M N 0.219 119.866 119.600 0.080 0.000 2.279 60 M HA 0.184 4.663 4.480 -0.003 0.000 0.299 60 M C 0.545 176.868 176.300 0.040 0.000 0.970 60 M CA 0.204 55.540 55.300 0.061 0.000 1.065 60 M CB 0.417 33.072 32.600 0.092 0.000 1.669 60 M HN 0.743 nan 8.290 nan 0.000 0.582 61 G N 1.807 110.625 108.800 0.030 0.000 2.225 61 G HA2 0.014 3.972 3.960 -0.003 0.000 0.203 61 G HA3 0.014 3.972 3.960 -0.003 0.000 0.203 61 G C -1.398 173.498 174.900 -0.006 0.000 1.335 61 G CA -0.427 44.683 45.100 0.016 0.000 1.183 61 G HN 0.544 nan 8.290 nan 0.000 0.488 62 R N -1.470 119.031 120.500 0.002 0.000 2.734 62 R HA 0.742 5.080 4.340 -0.003 0.000 0.271 62 R C 0.416 176.674 176.300 -0.069 0.000 1.021 62 R CA -0.268 55.805 56.100 -0.045 0.000 0.893 62 R CB 1.304 31.571 30.300 -0.055 0.000 1.244 62 R HN 0.575 nan 8.270 nan 0.000 0.464 63 V N -0.098 119.665 119.914 -0.251 0.000 2.346 63 V HA 0.092 4.211 4.120 -0.003 0.000 0.244 63 V C 0.196 175.930 176.094 -0.600 0.000 1.037 63 V CA 1.235 63.160 62.300 -0.625 0.000 1.029 63 V CB -0.454 30.681 31.823 -1.147 0.000 0.663 63 V HN 0.453 nan 8.190 nan 0.000 0.454 64 F N 0.622 120.476 119.950 -0.160 0.000 2.458 64 F HA 0.459 4.983 4.527 -0.004 0.000 0.336 64 F C -1.288 174.476 175.800 -0.060 0.000 1.114 64 F CA -2.540 55.396 58.000 -0.108 0.000 0.987 64 F CB 1.266 40.154 39.000 -0.187 0.000 1.130 64 F HN -0.092 nan 8.300 nan 0.000 0.458 65 P HA -0.030 nan 4.420 nan 0.000 0.222 65 P C -0.208 177.137 177.300 0.075 0.000 1.153 65 P CA 0.853 64.013 63.100 0.100 0.000 0.798 65 P CB 0.558 32.316 31.700 0.096 0.000 0.796 66 S N -1.520 114.225 115.700 0.075 0.000 2.625 66 S HA 0.421 4.889 4.470 -0.003 0.000 0.271 66 S C -0.910 173.643 174.600 -0.078 0.000 1.161 66 S CA -1.079 57.125 58.200 0.006 0.000 0.820 66 S CB 0.781 63.979 63.200 -0.004 0.000 1.137 66 S HN -0.056 nan 8.310 nan 0.000 0.470 67 L N 3.147 124.294 121.223 -0.128 0.000 2.534 67 L HA 0.360 4.699 4.340 -0.003 0.000 0.271 67 L C -2.110 174.548 176.870 -0.353 0.000 1.178 67 L CA -1.112 53.574 54.840 -0.256 0.000 0.907 67 L CB -0.319 41.621 42.059 -0.198 0.000 1.164 67 L HN 0.507 nan 8.230 nan 0.000 0.482 68 P HA -0.054 nan 4.420 nan 0.000 0.262 68 P C 0.068 177.070 177.300 -0.497 0.000 1.182 68 P CA 0.161 62.927 63.100 -0.557 0.000 0.761 68 P CB 0.625 31.857 31.700 -0.780 0.000 0.795 69 D N 4.098 124.360 120.400 -0.229 0.000 2.126 69 D HA -0.215 4.423 4.640 -0.003 0.000 0.190 69 D C 1.750 177.994 176.300 -0.093 0.000 1.001 69 D CA 1.741 55.672 54.000 -0.115 0.000 0.841 69 D CB -0.403 40.402 40.800 0.008 0.000 0.949 69 D HN 0.603 nan 8.370 nan 0.000 0.446 70 W N 0.449 121.747 121.300 -0.004 0.000 2.364 70 W HA -0.206 4.454 4.660 0.001 0.000 0.281 70 W C 1.792 178.373 176.519 0.102 0.000 1.219 70 W CA 0.660 58.033 57.345 0.046 0.000 1.220 70 W CB -1.541 27.951 29.460 0.054 0.000 1.127 70 W HN 0.093 nan 8.180 nan 0.000 0.556 71 C N 1.871 120.710 119.300 -0.769 0.000 2.411 71 C HA -0.170 4.289 4.460 -0.003 0.000 0.279 71 C C 2.635 177.543 174.990 -0.138 0.000 1.288 71 C CA 1.544 60.163 59.018 -0.664 0.000 1.764 71 C CB -1.132 26.072 27.740 -0.893 0.000 1.974 71 C HN 0.348 nan 8.230 nan 0.000 0.498 72 K N 0.461 120.788 120.400 -0.123 0.000 2.280 72 K HA -0.210 4.108 4.320 -0.003 0.000 0.202 72 K C 2.048 178.656 176.600 0.013 0.000 1.047 72 K CA 1.203 57.461 56.287 -0.049 0.000 0.942 72 K CB -0.214 32.252 32.500 -0.056 0.000 0.739 72 K HN 0.397 nan 8.250 nan 0.000 0.457 73 Q N -0.028 119.811 119.800 0.066 0.000 2.172 73 Q HA -0.094 4.245 4.340 -0.003 0.000 0.200 73 Q C 1.266 177.235 176.000 -0.051 0.000 0.964 73 Q CA 1.513 57.316 55.803 -0.000 0.000 0.855 73 Q CB -0.013 28.713 28.738 -0.020 0.000 0.918 73 Q HN 0.375 nan 8.270 nan 0.000 0.444 74 Y N -1.644 118.674 120.300 0.029 0.000 2.269 74 Y HA 0.119 4.666 4.550 -0.006 0.000 0.294 74 Y C 0.526 176.430 175.900 0.006 0.000 1.120 74 Y CA 0.550 58.673 58.100 0.037 0.000 1.159 74 Y CB 0.827 39.339 38.460 0.085 0.000 1.024 74 Y HN -0.183 nan 8.280 nan 0.000 0.532 75 V N 1.445 121.432 119.914 0.122 0.000 2.320 75 V HA 0.193 4.312 4.120 -0.003 0.000 0.257 75 V C -2.068 174.028 176.094 0.004 0.000 0.996 75 V CA -1.277 61.045 62.300 0.037 0.000 0.928 75 V CB 0.845 32.659 31.823 -0.016 0.000 1.169 75 V HN 0.040 nan 8.190 nan 0.000 0.475 76 P HA -0.147 nan 4.420 nan 0.000 0.217 76 P C 1.493 178.791 177.300 -0.003 0.000 1.148 76 P CA 1.238 64.335 63.100 -0.004 0.000 0.828 76 P CB 0.361 32.059 31.700 -0.003 0.000 0.783 77 E N -0.241 119.962 120.200 0.005 0.000 2.208 77 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 77 E C 0.886 177.492 176.600 0.009 0.000 0.988 77 E CA 0.588 56.996 56.400 0.013 0.000 0.828 77 E CB -0.494 29.222 29.700 0.027 0.000 0.763 77 E HN 0.182 nan 8.360 nan 0.000 0.478 78 K N 3.243 123.640 120.400 -0.004 0.000 2.405 78 K HA -0.099 4.219 4.320 -0.003 0.000 0.276 78 K C 0.316 176.906 176.600 -0.017 0.000 1.099 78 K CA 0.361 56.640 56.287 -0.014 0.000 1.120 78 K CB 0.123 32.592 32.500 -0.051 0.000 0.877 78 K HN -0.022 nan 8.250 nan 0.000 0.472 79 D N 2.717 123.113 120.400 -0.007 0.000 2.479 79 D HA 0.021 4.659 4.640 -0.003 0.000 0.218 79 D C -0.733 175.554 176.300 -0.022 0.000 1.177 79 D CA -0.260 53.731 54.000 -0.014 0.000 0.830 79 D CB 0.223 41.019 40.800 -0.008 0.000 1.014 79 D HN 0.544 nan 8.370 nan 0.000 0.503 80 E N 0.083 120.269 120.200 -0.024 0.000 2.433 80 E HA 0.317 4.666 4.350 -0.003 0.000 0.273 80 E C -0.318 176.289 176.600 0.013 0.000 0.950 80 E CA -0.828 55.551 56.400 -0.035 0.000 0.796 80 E CB 0.460 30.082 29.700 -0.131 0.000 1.330 80 E HN -0.150 nan 8.360 nan 0.000 0.455 81 D N -1.164 119.287 120.400 0.085 0.000 2.388 81 D HA -0.000 4.638 4.640 -0.003 0.000 0.221 81 D C -0.636 175.807 176.300 0.238 0.000 1.133 81 D CA -0.279 53.790 54.000 0.115 0.000 0.831 81 D CB -0.507 40.340 40.800 0.079 0.000 0.962 81 D HN 0.500 nan 8.370 nan 0.000 0.502 82 H N 0.782 119.904 119.070 0.087 0.000 2.800 82 H HA 0.264 4.818 4.556 -0.003 0.000 0.291 82 H C 0.063 175.525 175.328 0.224 0.000 1.076 82 H CA -0.510 55.647 56.048 0.183 0.000 1.452 82 H CB 1.238 31.163 29.762 0.270 0.000 1.461 82 H HN 0.008 nan 8.280 nan 0.000 0.488 83 L N 3.828 125.218 121.223 0.278 0.000 2.343 83 L HA 0.283 4.622 4.340 -0.003 0.000 0.275 83 L C -0.472 176.686 176.870 0.479 0.000 1.056 83 L CA -0.857 54.105 54.840 0.204 0.000 0.804 83 L CB 1.042 43.170 42.059 0.115 0.000 1.203 83 L HN 0.514 nan 8.230 nan 0.000 0.440 84 W N 0.185 121.634 121.300 0.247 0.000 2.736 84 W HA 0.581 5.241 4.660 -0.000 0.000 0.355 84 W C 0.310 176.997 176.519 0.280 0.000 1.102 84 W CA -1.922 55.576 57.345 0.254 0.000 1.164 84 W CB 0.823 30.446 29.460 0.272 0.000 1.422 84 W HN 0.677 nan 8.180 nan 0.000 0.572 85 A N 2.038 125.160 122.820 0.504 0.000 2.154 85 A HA -0.162 4.157 4.320 -0.003 0.000 0.274 85 A C -2.003 175.849 177.584 0.447 0.000 1.373 85 A CA 0.189 52.470 52.037 0.408 0.000 0.751 85 A CB -2.003 17.330 19.000 0.555 0.000 1.149 85 A HN 0.259 nan 8.150 nan 0.000 0.337 86 P HA 0.450 nan 4.420 nan 0.000 0.274 86 P C -0.331 177.216 177.300 0.413 0.000 1.246 86 P CA 0.128 63.462 63.100 0.389 0.000 0.795 86 P CB 0.964 32.846 31.700 0.303 0.000 1.006 87 D N -0.204 120.443 120.400 0.411 0.000 2.756 87 D HA 0.622 5.261 4.640 -0.003 0.000 0.226 87 D C -1.495 175.081 176.300 0.460 0.000 1.186 87 D CA -0.636 53.635 54.000 0.451 0.000 0.845 87 D CB 1.447 42.483 40.800 0.393 0.000 1.610 87 D HN 0.257 nan 8.370 nan 0.000 0.465 88 I N 2.767 123.642 120.570 0.508 0.000 2.769 88 I HA 0.668 4.837 4.170 -0.003 0.000 0.298 88 I C -1.372 175.195 176.117 0.751 0.000 1.128 88 I CA -0.484 61.129 61.300 0.521 0.000 1.031 88 I CB 1.225 39.402 38.000 0.296 0.000 1.235 88 I HN 0.826 nan 8.210 nan 0.000 0.423 89 C N 3.878 123.643 119.300 0.775 0.000 3.170 89 C HA 0.639 5.097 4.460 -0.003 0.000 0.319 89 C C -1.430 174.027 174.990 0.777 0.000 1.260 89 C CA -0.950 58.571 59.018 0.839 0.000 1.374 89 C CB 1.134 29.319 27.740 0.742 0.000 1.739 89 C HN 0.728 nan 8.230 nan 0.000 0.479 90 F N 3.136 123.352 119.950 0.443 0.000 2.402 90 F HA 0.725 5.251 4.527 -0.003 0.000 0.355 90 F C -1.068 174.932 175.800 0.333 0.000 1.123 90 F CA -0.824 57.274 58.000 0.163 0.000 1.021 90 F CB 1.048 39.975 39.000 -0.122 0.000 1.160 90 F HN 0.854 nan 8.300 nan 0.000 0.451 91 Y N 6.165 126.383 120.300 -0.136 0.000 2.433 91 Y HA 0.290 4.837 4.550 -0.004 0.000 0.337 91 Y C -0.066 175.723 175.900 -0.186 0.000 1.026 91 Y CA -1.568 56.472 58.100 -0.099 0.000 1.037 91 Y CB 0.996 39.561 38.460 0.174 0.000 1.245 91 Y HN 0.680 nan 8.280 nan 0.000 0.443 92 N N 4.056 122.385 118.700 -0.619 0.000 2.727 92 N HA -0.198 4.541 4.740 -0.003 0.000 0.249 92 N C 0.920 176.169 175.510 -0.435 0.000 1.048 92 N CA 1.673 54.398 53.050 -0.542 0.000 0.714 92 N CB -1.156 37.006 38.487 -0.542 0.000 0.959 92 N HN 1.516 nan 8.380 nan 0.000 0.544 93 G N -1.035 107.352 108.800 -0.687 0.000 2.168 93 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.263 93 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.263 93 G C 0.115 174.828 174.900 -0.310 0.000 0.977 93 G CA 0.719 45.515 45.100 -0.508 0.000 0.659 93 G HN 0.559 nan 8.290 nan 0.000 0.533 94 I N -0.313 120.010 120.570 -0.411 0.000 2.509 94 I HA 0.440 4.608 4.170 -0.003 0.000 0.293 94 I C -0.337 175.710 176.117 -0.116 0.000 1.020 94 I CA -1.326 59.847 61.300 -0.212 0.000 1.088 94 I CB 1.538 39.338 38.000 -0.333 0.000 1.267 94 I HN -0.016 nan 8.210 nan 0.000 0.430 95 Y N 5.107 125.456 120.300 0.082 0.000 2.350 95 Y HA 0.303 4.851 4.550 -0.004 0.000 0.340 95 Y C -0.640 175.273 175.900 0.023 0.000 1.006 95 Y CA -0.142 58.102 58.100 0.240 0.000 1.166 95 Y CB 0.515 39.065 38.460 0.151 0.000 1.168 95 Y HN 0.328 nan 8.280 nan 0.000 0.502 96 Y N 4.338 124.904 120.300 0.443 0.000 2.385 96 Y HA 0.380 4.927 4.550 -0.005 0.000 0.341 96 Y C -0.552 175.523 175.900 0.292 0.000 0.965 96 Y CA -0.877 57.398 58.100 0.292 0.000 1.180 96 Y CB 0.981 39.614 38.460 0.288 0.000 1.139 96 Y HN 0.441 nan 8.280 nan 0.000 0.502 97 L N 5.427 126.801 121.223 0.251 0.000 2.294 97 L HA 0.518 4.856 4.340 -0.003 0.000 0.283 97 L C -1.604 175.336 176.870 0.115 0.000 1.015 97 L CA -0.732 54.198 54.840 0.149 0.000 0.831 97 L CB 0.008 41.958 42.059 -0.182 0.000 1.217 97 L HN 0.410 nan 8.230 nan 0.000 0.420 98 Y N 5.043 125.491 120.300 0.246 0.000 2.352 98 Y HA 0.607 5.156 4.550 -0.001 0.000 0.326 98 Y C -0.380 175.683 175.900 0.272 0.000 1.166 98 Y CA -0.170 58.046 58.100 0.193 0.000 1.182 98 Y CB 1.285 39.822 38.460 0.129 0.000 1.216 98 Y HN 0.594 nan 8.280 nan 0.000 0.474 99 Y N -2.505 117.958 120.300 0.271 0.000 2.625 99 Y HA 0.789 5.336 4.550 -0.005 0.000 0.338 99 Y C -1.186 174.812 175.900 0.163 0.000 1.123 99 Y CA -1.695 56.535 58.100 0.217 0.000 1.046 99 Y CB 0.993 39.558 38.460 0.175 0.000 1.299 99 Y HN 0.375 nan 8.280 nan 0.000 0.464 100 S N 1.285 117.149 115.700 0.273 0.000 2.475 100 S HA 0.696 5.165 4.470 -0.003 0.000 0.298 100 S C -1.060 173.472 174.600 -0.114 0.000 1.119 100 S CA -0.813 57.425 58.200 0.064 0.000 1.085 100 S CB 1.571 64.870 63.200 0.166 0.000 1.028 100 S HN 0.549 nan 8.310 nan 0.000 0.489 101 V N 2.513 122.294 119.914 -0.221 0.000 2.378 101 V HA 0.824 4.943 4.120 -0.003 0.000 0.288 101 V C 0.102 175.950 176.094 -0.410 0.000 1.016 101 V CA -0.158 61.953 62.300 -0.314 0.000 0.840 101 V CB 1.025 32.712 31.823 -0.226 0.000 0.994 101 V HN 0.921 nan 8.190 nan 0.000 0.431 102 S N 3.407 118.714 115.700 -0.656 0.000 2.694 102 S HA 0.764 5.233 4.470 -0.003 0.000 0.273 102 S C -0.792 173.576 174.600 -0.387 0.000 1.180 102 S CA 0.144 58.031 58.200 -0.521 0.000 0.864 102 S CB 2.145 64.999 63.200 -0.575 0.000 1.198 102 S HN 1.067 nan 8.310 nan 0.000 0.499 103 T N -0.069 114.486 114.554 0.003 0.000 2.912 103 T HA 0.661 5.009 4.350 -0.003 0.000 0.299 103 T C -0.716 174.325 174.700 0.567 0.000 1.052 103 T CA -0.486 61.816 62.100 0.336 0.000 0.996 103 T CB 0.890 69.874 68.868 0.192 0.000 1.070 103 T HN 0.536 nan 8.240 nan 0.000 0.465 104 F N 2.586 122.842 119.950 0.510 0.000 2.623 104 F HA 0.373 4.898 4.527 -0.003 0.000 0.383 104 F C 1.649 177.581 175.800 0.221 0.000 1.077 104 F CA 1.632 59.826 58.000 0.324 0.000 1.268 104 F CB -0.213 38.859 39.000 0.120 0.000 1.053 104 F HN 1.237 nan 8.300 nan 0.000 0.571 105 G N 3.310 111.745 108.800 -0.608 0.000 2.168 105 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.263 105 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.263 105 G C 0.031 175.001 174.900 0.117 0.000 0.977 105 G CA 0.305 45.200 45.100 -0.343 0.000 0.659 105 G HN 0.547 nan 8.290 nan 0.000 0.533 106 K N 0.092 120.605 120.400 0.188 0.000 2.328 106 K HA 0.480 4.799 4.320 -0.003 0.000 0.246 106 K C 0.282 176.875 176.600 -0.013 0.000 0.955 106 K CA -0.684 55.733 56.287 0.218 0.000 0.817 106 K CB 1.331 33.908 32.500 0.128 0.000 1.208 106 K HN 0.242 nan 8.250 nan 0.000 0.432 107 N N -0.623 117.880 118.700 -0.329 0.000 2.328 107 N HA 0.016 4.754 4.740 -0.003 0.000 0.247 107 N C -0.918 174.373 175.510 -0.364 0.000 1.165 107 N CA -0.350 52.298 53.050 -0.670 0.000 0.873 107 N CB 0.364 37.839 38.487 -1.686 0.000 1.125 107 N HN 0.208 nan 8.380 nan 0.000 0.513 108 T N 0.965 115.417 114.554 -0.170 0.000 2.997 108 T HA 0.379 4.727 4.350 -0.003 0.000 0.311 108 T C -0.543 174.123 174.700 -0.058 0.000 1.079 108 T CA -0.078 61.971 62.100 -0.084 0.000 0.982 108 T CB 0.144 68.998 68.868 -0.023 0.000 1.032 108 T HN 0.178 nan 8.240 nan 0.000 0.581 109 S N 1.658 117.326 115.700 -0.053 0.000 2.618 109 S HA 0.799 5.268 4.470 -0.003 0.000 0.277 109 S C -1.122 173.484 174.600 0.011 0.000 1.138 109 S CA -0.840 57.328 58.200 -0.052 0.000 0.844 109 S CB 2.269 65.416 63.200 -0.089 0.000 1.127 109 S HN 0.485 nan 8.310 nan 0.000 0.474 110 V N 1.631 121.512 119.914 -0.054 0.000 2.932 110 V HA 0.587 4.705 4.120 -0.003 0.000 0.307 110 V C -1.820 174.184 176.094 -0.150 0.000 1.147 110 V CA -0.725 61.517 62.300 -0.096 0.000 0.951 110 V CB 1.631 33.298 31.823 -0.259 0.000 1.031 110 V HN 0.893 nan 8.190 nan 0.000 0.426 111 I N 5.706 126.169 120.570 -0.179 0.000 2.331 111 I HA 0.657 4.826 4.170 -0.003 0.000 0.292 111 I C 0.856 176.816 176.117 -0.262 0.000 0.998 111 I CA 0.106 61.281 61.300 -0.207 0.000 1.267 111 I CB 1.607 39.502 38.000 -0.175 0.000 1.386 111 I HN 0.777 nan 8.210 nan 0.000 0.476 112 G N 5.802 114.253 108.800 -0.581 0.000 2.509 112 G HA2 0.693 4.651 3.960 -0.003 0.000 0.328 112 G HA3 0.693 4.651 3.960 -0.003 0.000 0.328 112 G C -1.609 172.956 174.900 -0.559 0.000 1.194 112 G CA -0.449 44.315 45.100 -0.561 0.000 0.967 112 G HN 0.405 nan 8.290 nan 0.000 0.488 113 L N 0.080 121.219 121.223 -0.141 0.000 2.408 113 L HA 0.889 5.228 4.340 -0.003 0.000 0.268 113 L C -0.249 176.772 176.870 0.251 0.000 0.986 113 L CA -0.714 54.078 54.840 -0.081 0.000 0.820 113 L CB 1.863 43.770 42.059 -0.254 0.000 1.303 113 L HN 0.923 nan 8.230 nan 0.000 0.411 114 A N 1.993 124.978 122.820 0.274 0.000 2.475 114 A HA 0.902 5.221 4.320 -0.003 0.000 0.301 114 A C -0.690 177.072 177.584 0.297 0.000 1.059 114 A CA 0.047 52.296 52.037 0.352 0.000 0.710 114 A CB 1.677 20.890 19.000 0.356 0.000 1.288 114 A HN 0.857 nan 8.150 nan 0.000 0.408 115 T N -0.430 114.275 114.554 0.251 0.000 2.916 115 T HA 0.809 5.157 4.350 -0.003 0.000 0.292 115 T C -0.819 173.804 174.700 -0.128 0.000 1.064 115 T CA -0.849 61.283 62.100 0.053 0.000 1.011 115 T CB 1.958 70.713 68.868 -0.188 0.000 1.152 115 T HN 0.720 nan 8.240 nan 0.000 0.510 116 N N -0.867 117.611 118.700 -0.369 0.000 2.598 116 N HA 0.340 5.078 4.740 -0.003 0.000 0.263 116 N C -0.013 175.349 175.510 -0.247 0.000 1.254 116 N CA -0.698 51.956 53.050 -0.660 0.000 0.863 116 N CB 2.328 39.774 38.487 -1.735 0.000 1.586 116 N HN 0.504 nan 8.380 nan 0.000 0.491 117 R N -0.199 120.185 120.500 -0.193 0.000 2.280 117 R HA 0.166 4.504 4.340 -0.003 0.000 0.195 117 R C 0.160 176.561 176.300 0.168 0.000 0.935 117 R CA 0.322 56.446 56.100 0.041 0.000 1.033 117 R CB -0.003 30.288 30.300 -0.016 0.000 0.964 117 R HN 0.625 nan 8.270 nan 0.000 0.489 118 T N -0.975 113.536 114.554 -0.072 0.000 2.853 118 T HA 0.407 4.756 4.350 -0.003 0.000 0.311 118 T C 0.089 174.547 174.700 -0.403 0.000 1.307 118 T CA -0.616 61.414 62.100 -0.116 0.000 1.019 118 T CB 1.306 70.168 68.868 -0.010 0.000 1.264 118 T HN -0.050 nan 8.240 nan 0.000 0.497 119 L N 1.010 121.947 121.223 -0.478 0.000 2.616 119 L HA 0.371 4.710 4.340 -0.003 0.000 0.229 119 L C 0.552 177.227 176.870 -0.325 0.000 1.110 119 L CA -0.062 54.475 54.840 -0.504 0.000 0.884 119 L CB 0.309 41.727 42.059 -1.069 0.000 1.115 119 L HN 0.551 nan 8.230 nan 0.000 0.481 120 D N 2.330 122.656 120.400 -0.122 0.000 2.352 120 D HA 0.089 4.727 4.640 -0.003 0.000 0.245 120 D C -1.464 174.655 176.300 -0.302 0.000 1.224 120 D CA -2.031 51.927 54.000 -0.070 0.000 0.879 120 D CB 1.535 42.350 40.800 0.026 0.000 1.057 120 D HN -0.020 nan 8.370 nan 0.000 0.491 121 P HA -0.087 nan 4.420 nan 0.000 0.228 121 P C 0.825 177.902 177.300 -0.373 0.000 1.151 121 P CA 0.501 62.984 63.100 -1.029 0.000 0.770 121 P CB 0.376 31.597 31.700 -0.799 0.000 0.786 122 R N -0.510 119.874 120.500 -0.193 0.000 2.299 122 R HA 0.057 4.395 4.340 -0.003 0.000 0.197 122 R C 0.857 177.130 176.300 -0.044 0.000 0.971 122 R CA 0.100 56.148 56.100 -0.087 0.000 1.030 122 R CB -0.242 30.027 30.300 -0.051 0.000 0.932 122 R HN 0.177 nan 8.270 nan 0.000 0.477 123 D N 1.340 121.720 120.400 -0.034 0.000 2.295 123 D HA 0.058 4.696 4.640 -0.003 0.000 0.248 123 D C -1.455 174.869 176.300 0.041 0.000 1.154 123 D CA -2.311 51.697 54.000 0.014 0.000 0.857 123 D CB 1.635 42.456 40.800 0.035 0.000 1.117 123 D HN -0.081 nan 8.370 nan 0.000 0.468 124 P HA -0.115 nan 4.420 nan 0.000 0.221 124 P C 0.321 177.645 177.300 0.040 0.000 1.145 124 P CA 0.795 63.915 63.100 0.033 0.000 0.795 124 P CB 0.507 32.218 31.700 0.019 0.000 0.775 125 D N -1.784 118.636 120.400 0.034 0.000 2.340 125 D HA -0.046 4.592 4.640 -0.003 0.000 0.220 125 D C 0.484 176.776 176.300 -0.013 0.000 1.039 125 D CA -0.050 53.954 54.000 0.007 0.000 0.866 125 D CB -0.490 40.308 40.800 -0.003 0.000 0.913 125 D HN 0.258 nan 8.370 nan 0.000 0.523 126 Y N 2.325 122.556 120.300 -0.114 0.000 2.569 126 Y HA 0.105 4.654 4.550 -0.001 0.000 0.332 126 Y C 0.021 175.813 175.900 -0.181 0.000 1.120 126 Y CA 0.334 58.322 58.100 -0.187 0.000 1.416 126 Y CB 0.353 38.723 38.460 -0.150 0.000 1.210 126 Y HN -0.189 nan 8.280 nan 0.000 0.528 127 E N 6.234 125.999 120.200 -0.726 0.000 2.677 127 E HA 0.086 4.434 4.350 -0.003 0.000 0.330 127 E C -2.087 174.152 176.600 -0.602 0.000 0.933 127 E CA -0.553 55.549 56.400 -0.496 0.000 0.797 127 E CB 0.454 30.041 29.700 -0.187 0.000 1.326 127 E HN 0.751 nan 8.360 nan 0.000 0.404 128 W N 4.682 125.739 121.300 -0.404 0.000 2.388 128 W HA 0.307 4.964 4.660 -0.005 0.000 0.308 128 W C 0.339 176.773 176.519 -0.143 0.000 1.263 128 W CA -0.436 56.711 57.345 -0.329 0.000 1.286 128 W CB 0.850 30.041 29.460 -0.448 0.000 1.294 128 W HN 0.133 nan 8.180 nan 0.000 0.493 129 K N 2.571 123.060 120.400 0.149 0.000 2.185 129 K HA 0.101 4.419 4.320 -0.003 0.000 0.269 129 K C -0.518 176.249 176.600 0.278 0.000 0.987 129 K CA -1.013 55.373 56.287 0.165 0.000 0.865 129 K CB 1.245 33.783 32.500 0.064 0.000 1.090 129 K HN 0.223 nan 8.250 nan 0.000 0.450 130 D N 3.619 124.219 120.400 0.333 0.000 2.338 130 D HA 0.024 4.662 4.640 -0.003 0.000 0.255 130 D C 0.238 176.675 176.300 0.229 0.000 1.237 130 D CA -0.012 54.230 54.000 0.402 0.000 0.883 130 D CB 0.737 41.776 40.800 0.399 0.000 1.087 130 D HN 0.314 nan 8.370 nan 0.000 0.485 131 M N 2.559 122.273 119.600 0.190 0.000 2.419 131 M HA 0.252 4.731 4.480 -0.003 0.000 0.252 131 M C 1.083 177.311 176.300 -0.121 0.000 1.143 131 M CA -0.154 55.170 55.300 0.040 0.000 0.985 131 M CB -0.642 31.985 32.600 0.046 0.000 1.489 131 M HN 0.566 nan 8.290 nan 0.000 0.484 132 G N 2.292 110.958 108.800 -0.224 0.000 2.698 132 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.233 132 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.233 132 G C -2.798 171.520 174.900 -0.970 0.000 1.352 132 G CA -1.036 43.531 45.100 -0.889 0.000 0.879 132 G HN 0.241 nan 8.290 nan 0.000 0.567 133 P HA 0.365 nan 4.420 nan 0.000 0.271 133 P C 0.729 177.781 177.300 -0.412 0.000 1.216 133 P CA 0.065 62.647 63.100 -0.863 0.000 0.776 133 P CB 1.539 32.705 31.700 -0.891 0.000 0.881 134 V N 4.048 123.796 119.914 -0.277 0.000 2.599 134 V HA 0.252 4.370 4.120 -0.003 0.000 0.237 134 V C 1.252 177.268 176.094 -0.130 0.000 1.081 134 V CA 0.873 63.087 62.300 -0.143 0.000 1.107 134 V CB -0.094 31.711 31.823 -0.030 0.000 0.808 134 V HN 0.521 nan 8.190 nan 0.000 0.486 135 I N -0.334 120.142 120.570 -0.157 0.000 2.842 135 I HA 0.450 4.618 4.170 -0.003 0.000 0.297 135 I C -1.742 174.357 176.117 -0.029 0.000 1.380 135 I CA -0.629 60.612 61.300 -0.098 0.000 1.018 135 I CB 2.252 40.093 38.000 -0.265 0.000 1.311 135 I HN 0.493 nan 8.210 nan 0.000 0.439 136 H N 3.300 122.348 119.070 -0.038 0.000 2.977 136 H HA 0.816 5.373 4.556 0.000 0.000 0.350 136 H C -1.945 173.464 175.328 0.134 0.000 1.238 136 H CA -0.638 55.427 56.048 0.028 0.000 1.124 136 H CB 1.758 31.605 29.762 0.142 0.000 1.866 136 H HN 0.511 nan 8.280 nan 0.000 0.550 137 S N 0.297 115.866 115.700 -0.219 0.000 2.546 137 S HA 0.624 5.092 4.470 -0.003 0.000 0.274 137 S C -0.451 173.942 174.600 -0.344 0.000 1.121 137 S CA -0.222 57.716 58.200 -0.437 0.000 0.887 137 S CB 2.007 64.946 63.200 -0.435 0.000 1.094 137 S HN 1.144 nan 8.310 nan 0.000 0.474 138 T N -1.763 112.563 114.554 -0.381 0.000 2.888 138 T HA 0.780 5.129 4.350 -0.003 0.000 0.288 138 T C 1.355 175.914 174.700 -0.236 0.000 1.063 138 T CA -0.427 61.547 62.100 -0.209 0.000 1.010 138 T CB 0.970 69.775 68.868 -0.106 0.000 1.214 138 T HN 1.230 nan 8.240 nan 0.000 0.533 139 A N 0.860 123.604 122.820 -0.127 0.000 2.032 139 A HA -0.039 4.279 4.320 -0.003 0.000 0.221 139 A C 2.314 179.868 177.584 -0.051 0.000 1.165 139 A CA 2.191 54.187 52.037 -0.069 0.000 0.645 139 A CB -1.402 17.597 19.000 -0.001 0.000 0.807 139 A HN 1.256 nan 8.150 nan 0.000 0.453 140 S N -0.735 114.919 115.700 -0.077 0.000 2.558 140 S HA 0.067 4.535 4.470 -0.003 0.000 0.217 140 S C 0.068 174.612 174.600 -0.092 0.000 0.975 140 S CA -0.171 57.999 58.200 -0.049 0.000 0.912 140 S CB -0.111 63.070 63.200 -0.030 0.000 0.776 140 S HN 0.457 nan 8.310 nan 0.000 0.526 141 D N 2.360 122.621 120.400 -0.231 0.000 2.253 141 D HA 0.236 4.875 4.640 -0.003 0.000 0.249 141 D C -0.255 175.873 176.300 -0.287 0.000 1.049 141 D CA -0.287 53.492 54.000 -0.369 0.000 0.929 141 D CB 0.863 41.139 40.800 -0.873 0.000 1.176 141 D HN 0.132 nan 8.370 nan 0.000 0.437 142 N N 0.749 119.387 118.700 -0.103 0.000 2.376 142 N HA 0.046 4.784 4.740 -0.003 0.000 0.249 142 N C -1.441 174.221 175.510 0.253 0.000 1.140 142 N CA -0.290 52.861 53.050 0.167 0.000 0.870 142 N CB -0.281 38.335 38.487 0.215 0.000 1.124 142 N HN 0.354 nan 8.380 nan 0.000 0.505 143 Y N -2.961 117.349 120.300 0.016 0.000 2.625 143 Y HA 0.622 5.170 4.550 -0.004 0.000 0.338 143 Y C -1.212 174.600 175.900 -0.146 0.000 1.123 143 Y CA -1.641 56.489 58.100 0.050 0.000 1.046 143 Y CB 0.618 39.123 38.460 0.076 0.000 1.299 143 Y HN -0.207 nan 8.280 nan 0.000 0.464 144 N N 0.881 119.715 118.700 0.224 0.000 2.399 144 N HA 0.546 5.285 4.740 -0.003 0.000 0.280 144 N C -1.229 174.515 175.510 0.391 0.000 1.008 144 N CA -0.418 52.663 53.050 0.052 0.000 0.894 144 N CB 1.891 40.386 38.487 0.013 0.000 1.273 144 N HN 1.024 nan 8.380 nan 0.000 0.486 145 A N 4.903 127.874 122.820 0.251 0.000 3.037 145 A HA 0.416 4.734 4.320 -0.003 0.000 0.272 145 A C 0.264 177.899 177.584 0.085 0.000 1.723 145 A CA -0.227 51.891 52.037 0.135 0.000 1.413 145 A CB -1.365 17.620 19.000 -0.026 0.000 1.112 145 A HN 0.687 nan 8.150 nan 0.000 0.606 146 I N -4.368 116.362 120.570 0.268 0.000 3.279 146 I HA 0.652 4.821 4.170 -0.003 0.000 0.315 146 I C -1.158 175.205 176.117 0.410 0.000 1.225 146 I CA -1.072 60.403 61.300 0.292 0.000 0.947 146 I CB 1.680 39.907 38.000 0.379 0.000 1.293 146 I HN 0.100 nan 8.210 nan 0.000 0.468 147 D N 0.752 121.421 120.400 0.449 0.000 2.718 147 D HA -0.091 4.548 4.640 -0.003 0.000 0.242 147 D C -2.386 174.142 176.300 0.380 0.000 1.123 147 D CA 0.606 54.893 54.000 0.478 0.000 0.690 147 D CB -1.185 39.889 40.800 0.457 0.000 1.059 147 D HN 0.604 nan 8.370 nan 0.000 0.429 148 P HA 0.124 nan 4.420 nan 0.000 0.272 148 P C -0.205 177.190 177.300 0.158 0.000 1.230 148 P CA -0.072 63.146 63.100 0.198 0.000 0.788 148 P CB 1.078 32.840 31.700 0.102 0.000 0.949 149 N N 0.639 119.350 118.700 0.017 0.000 2.493 149 N HA 0.208 4.946 4.740 -0.003 0.000 0.279 149 N C -2.009 173.397 175.510 -0.174 0.000 1.082 149 N CA -0.391 52.622 53.050 -0.062 0.000 0.963 149 N CB 1.864 40.280 38.487 -0.120 0.000 1.627 149 N HN 0.005 nan 8.380 nan 0.000 0.499 150 V N 2.577 122.380 119.914 -0.185 0.000 2.547 150 V HA 0.668 4.787 4.120 -0.003 0.000 0.299 150 V C -0.172 175.805 176.094 -0.195 0.000 1.040 150 V CA -0.591 61.553 62.300 -0.259 0.000 0.913 150 V CB 1.620 33.249 31.823 -0.324 0.000 0.992 150 V HN 0.477 nan 8.190 nan 0.000 0.449 151 V N 4.798 124.533 119.914 -0.298 0.000 3.087 151 V HA 0.640 4.758 4.120 -0.003 0.000 0.306 151 V C -1.798 174.050 176.094 -0.411 0.000 1.187 151 V CA -0.543 61.602 62.300 -0.259 0.000 0.999 151 V CB 2.324 34.182 31.823 0.057 0.000 1.049 151 V HN 0.648 nan 8.190 nan 0.000 0.431 152 F N 3.867 123.454 119.950 -0.605 0.000 2.436 152 F HA 0.551 5.076 4.527 -0.003 0.000 0.340 152 F C 0.420 176.288 175.800 0.112 0.000 1.113 152 F CA -0.774 57.073 58.000 -0.255 0.000 1.022 152 F CB 1.333 40.124 39.000 -0.348 0.000 1.128 152 F HN 0.758 nan 8.300 nan 0.000 0.466 153 D N 0.985 121.595 120.400 0.351 0.000 2.398 153 D HA 0.045 4.684 4.640 -0.003 0.000 0.247 153 D C 0.570 177.096 176.300 0.377 0.000 1.227 153 D CA -0.361 53.869 54.000 0.384 0.000 0.980 153 D CB 0.436 41.364 40.800 0.213 0.000 1.106 153 D HN 0.615 nan 8.370 nan 0.000 0.493 154 Q N -0.834 119.181 119.800 0.358 0.000 2.508 154 Q HA -0.130 4.209 4.340 -0.003 0.000 0.214 154 Q C 0.820 176.927 176.000 0.177 0.000 0.979 154 Q CA 0.960 56.890 55.803 0.212 0.000 0.911 154 Q CB -0.119 28.689 28.738 0.115 0.000 0.969 154 Q HN 0.600 nan 8.270 nan 0.000 0.504 155 E N -0.696 119.622 120.200 0.197 0.000 2.479 155 E HA 0.074 4.422 4.350 -0.003 0.000 0.193 155 E C 0.773 177.470 176.600 0.162 0.000 1.049 155 E CA 0.236 56.726 56.400 0.150 0.000 0.870 155 E CB 0.532 30.314 29.700 0.136 0.000 0.944 155 E HN 0.470 nan 8.360 nan 0.000 0.492 156 G N 1.943 110.882 108.800 0.232 0.000 2.143 156 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.249 156 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.249 156 G C -0.034 175.045 174.900 0.298 0.000 0.981 156 G CA -0.028 45.242 45.100 0.283 0.000 0.665 156 G HN 0.276 nan 8.290 nan 0.000 0.528 157 Q N 1.145 121.057 119.800 0.188 0.000 2.256 157 Q HA 0.473 4.811 4.340 -0.003 0.000 0.254 157 Q C -2.401 173.445 176.000 -0.257 0.000 0.916 157 Q CA -1.940 53.843 55.803 -0.033 0.000 0.932 157 Q CB 2.142 30.845 28.738 -0.057 0.000 1.207 157 Q HN 0.308 nan 8.270 nan 0.000 0.426 158 P HA 0.163 nan 4.420 nan 0.000 0.285 158 P C -1.363 175.503 177.300 -0.724 0.000 1.259 158 P CA -0.296 62.115 63.100 -1.148 0.000 0.794 158 P CB 0.627 31.413 31.700 -1.524 0.000 0.940 159 W N 2.616 123.566 121.300 -0.584 0.000 2.844 159 W HA 0.538 5.198 4.660 0.000 0.000 0.340 159 W C -0.732 175.580 176.519 -0.345 0.000 1.093 159 W CA -0.672 56.452 57.345 -0.367 0.000 1.212 159 W CB 1.707 31.000 29.460 -0.279 0.000 1.422 159 W HN 0.141 nan 8.180 nan 0.000 0.515 160 L N 3.256 124.483 121.223 0.006 0.000 2.325 160 L HA 0.716 5.055 4.340 -0.003 0.000 0.281 160 L C -0.076 176.857 176.870 0.104 0.000 1.004 160 L CA -0.281 54.532 54.840 -0.046 0.000 0.823 160 L CB 1.009 43.006 42.059 -0.103 0.000 1.236 160 L HN 0.356 nan 8.230 nan 0.000 0.415 161 S N 4.107 119.843 115.700 0.060 0.000 2.593 161 S HA 0.946 5.414 4.470 -0.003 0.000 0.297 161 S C -0.532 174.179 174.600 0.185 0.000 1.112 161 S CA -0.454 57.766 58.200 0.033 0.000 1.043 161 S CB 1.585 64.748 63.200 -0.061 0.000 1.054 161 S HN 0.774 nan 8.310 nan 0.000 0.516 162 F N -2.092 117.851 119.950 -0.012 0.000 3.194 162 F HA 0.872 5.399 4.527 -0.001 0.000 0.327 162 F C -0.324 175.522 175.800 0.076 0.000 1.141 162 F CA -0.149 57.878 58.000 0.045 0.000 0.862 162 F CB 0.727 39.754 39.000 0.046 0.000 1.447 162 F HN 1.338 nan 8.300 nan 0.000 0.479 163 G N 0.156 109.155 108.800 0.331 0.000 2.375 163 G HA2 0.532 4.490 3.960 -0.003 0.000 0.663 163 G HA3 0.532 4.490 3.960 -0.003 0.000 0.663 163 G C -1.497 173.588 174.900 0.309 0.000 1.391 163 G CA -0.346 44.892 45.100 0.231 0.000 0.949 163 G HN 2.042 nan 8.290 nan 0.000 0.646 164 S N 0.329 116.260 115.700 0.386 0.000 2.584 164 S HA 0.697 5.165 4.470 -0.003 0.000 0.282 164 S C 0.033 175.063 174.600 0.716 0.000 1.138 164 S CA 0.451 58.962 58.200 0.517 0.000 0.987 164 S CB -0.156 63.386 63.200 0.569 0.000 1.137 164 S HN 2.080 nan 8.310 nan 0.000 0.457 165 F N 2.516 122.618 119.950 0.253 0.000 2.181 165 F HA -0.254 4.271 4.527 -0.003 0.000 0.317 165 F C 1.422 177.434 175.800 0.353 0.000 0.129 165 F CA 1.655 59.778 58.000 0.206 0.000 0.911 165 F CB -1.168 37.909 39.000 0.129 0.000 4.128 165 F HN 0.881 nan 8.300 nan 0.000 0.142 166 W N -1.240 120.214 121.300 0.258 0.000 2.245 166 W HA -0.400 4.260 4.660 -0.000 0.000 0.286 166 W C 2.070 178.644 176.519 0.091 0.000 1.350 166 W CA 2.352 59.786 57.345 0.148 0.000 1.307 166 W CB -1.978 27.567 29.460 0.143 0.000 0.894 166 W HN 0.927 nan 8.180 nan 0.000 0.518 167 S N 1.970 117.887 115.700 0.360 0.000 2.522 167 S HA 0.404 4.872 4.470 -0.003 0.000 0.227 167 S C 0.859 175.525 174.600 0.110 0.000 0.986 167 S CA 2.170 60.482 58.200 0.187 0.000 0.929 167 S CB 0.516 63.827 63.200 0.186 0.000 0.769 167 S HN 1.830 nan 8.310 nan 0.000 0.529 168 G N 1.163 110.046 108.800 0.137 0.000 2.337 168 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.197 168 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.197 168 G C -0.950 173.956 174.900 0.009 0.000 1.238 168 G CA -0.482 44.647 45.100 0.048 0.000 1.119 168 G HN 0.295 nan 8.290 nan 0.000 0.514 169 I N 2.268 122.803 120.570 -0.059 0.000 2.441 169 I HA 0.342 4.511 4.170 -0.003 0.000 0.287 169 I C 0.481 176.440 176.117 -0.263 0.000 1.049 169 I CA -0.180 61.031 61.300 -0.148 0.000 1.381 169 I CB 0.920 38.842 38.000 -0.130 0.000 1.409 169 I HN 0.418 nan 8.210 nan 0.000 0.523 170 Q N 5.159 124.647 119.800 -0.520 0.000 2.241 170 Q HA 0.714 5.052 4.340 -0.003 0.000 0.262 170 Q C -0.977 174.711 176.000 -0.519 0.000 1.014 170 Q CA -0.961 54.449 55.803 -0.656 0.000 0.885 170 Q CB 2.894 30.888 28.738 -1.240 0.000 1.311 170 Q HN 0.498 nan 8.270 nan 0.000 0.461 171 L N 1.142 122.197 121.223 -0.281 0.000 2.493 171 L HA 0.679 5.017 4.340 -0.003 0.000 0.265 171 L C -1.743 175.185 176.870 0.097 0.000 0.954 171 L CA -0.418 54.387 54.840 -0.058 0.000 0.844 171 L CB 2.036 44.058 42.059 -0.062 0.000 1.302 171 L HN 0.732 nan 8.230 nan 0.000 0.405 172 I N 2.684 123.381 120.570 0.211 0.000 2.752 172 I HA 0.372 4.541 4.170 -0.003 0.000 0.295 172 I C -1.053 175.065 176.117 0.002 0.000 1.219 172 I CA -0.391 60.995 61.300 0.144 0.000 1.030 172 I CB 2.139 40.186 38.000 0.078 0.000 1.259 172 I HN 0.804 nan 8.210 nan 0.000 0.423 173 Q N 5.597 125.171 119.800 -0.376 0.000 2.332 173 Q HA 0.455 4.794 4.340 -0.003 0.000 0.263 173 Q C -1.501 174.171 176.000 -0.546 0.000 0.979 173 Q CA -0.240 54.995 55.803 -0.946 0.000 0.885 173 Q CB 1.052 29.060 28.738 -1.216 0.000 1.218 173 Q HN 0.563 nan 8.270 nan 0.000 0.405 174 L N 2.110 122.989 121.223 -0.573 0.000 2.352 174 L HA 0.398 4.737 4.340 -0.003 0.000 0.269 174 L C -0.018 176.641 176.870 -0.352 0.000 1.034 174 L CA -0.828 53.782 54.840 -0.383 0.000 0.806 174 L CB 1.413 43.249 42.059 -0.372 0.000 1.244 174 L HN 0.662 nan 8.230 nan 0.000 0.447 175 D N 0.074 120.335 120.400 -0.231 0.000 2.225 175 D HA 0.061 4.699 4.640 -0.003 0.000 0.248 175 D C 1.018 177.240 176.300 -0.130 0.000 1.096 175 D CA -0.198 53.702 54.000 -0.167 0.000 0.863 175 D CB 2.013 42.746 40.800 -0.111 0.000 1.156 175 D HN 0.716 nan 8.370 nan 0.000 0.450 176 T N 1.373 115.881 114.554 -0.078 0.000 2.803 176 T HA -0.174 4.174 4.350 -0.003 0.000 0.269 176 T C 1.340 176.106 174.700 0.110 0.000 1.052 176 T CA 0.881 63.016 62.100 0.059 0.000 1.136 176 T CB 0.106 69.079 68.868 0.176 0.000 0.864 176 T HN 0.339 nan 8.240 nan 0.000 0.467 177 E N 1.245 121.471 120.200 0.043 0.000 2.051 177 E HA -0.049 4.300 4.350 -0.003 0.000 0.189 177 E C 2.691 179.324 176.600 0.056 0.000 0.979 177 E CA 1.856 58.285 56.400 0.048 0.000 0.803 177 E CB -0.423 29.287 29.700 0.018 0.000 0.761 177 E HN 0.857 nan 8.360 nan 0.000 0.451 178 T N -2.195 112.369 114.554 0.016 0.000 3.051 178 T HA 0.022 4.370 4.350 -0.003 0.000 0.255 178 T C 1.094 175.806 174.700 0.020 0.000 1.085 178 T CA 0.155 62.268 62.100 0.022 0.000 1.109 178 T CB 0.176 69.035 68.868 -0.015 0.000 0.921 178 T HN -0.041 nan 8.240 nan 0.000 0.488 179 M N 0.773 120.342 119.600 -0.050 0.000 2.576 179 M HA -0.128 4.350 4.480 -0.003 0.000 0.200 179 M C -0.495 175.810 176.300 0.009 0.000 0.487 179 M CA 0.956 56.192 55.300 -0.106 0.000 0.553 179 M CB -2.103 30.333 32.600 -0.274 0.000 2.042 179 M HN 0.552 nan 8.290 nan 0.000 0.758 180 K N -1.028 119.351 120.400 -0.035 0.000 2.444 180 K HA 0.629 4.948 4.320 -0.003 0.000 0.252 180 K C -2.438 174.110 176.600 -0.086 0.000 0.993 180 K CA -1.959 54.311 56.287 -0.028 0.000 0.847 180 K CB 1.618 34.096 32.500 -0.037 0.000 1.340 180 K HN -0.200 nan 8.250 nan 0.000 0.446 181 P HA -0.113 nan 4.420 nan 0.000 0.260 181 P C -1.041 176.192 177.300 -0.112 0.000 1.172 181 P CA 0.350 63.386 63.100 -0.107 0.000 0.760 181 P CB 0.346 32.004 31.700 -0.070 0.000 0.773 182 A N 4.438 127.165 122.820 -0.154 0.000 2.511 182 A HA 0.340 4.659 4.320 -0.003 0.000 0.242 182 A C 1.789 179.314 177.584 -0.098 0.000 1.069 182 A CA 0.398 52.352 52.037 -0.139 0.000 0.763 182 A CB -0.271 18.616 19.000 -0.187 0.000 1.001 182 A HN 0.629 nan 8.150 nan 0.000 0.498 183 A N 1.824 124.599 122.820 -0.075 0.000 1.915 183 A HA -0.248 4.070 4.320 -0.003 0.000 0.220 183 A C 1.733 179.289 177.584 -0.047 0.000 1.198 183 A CA 2.172 54.178 52.037 -0.052 0.000 0.647 183 A CB -0.532 18.442 19.000 -0.043 0.000 0.825 183 A HN 0.881 nan 8.150 nan 0.000 0.456 184 Q N -0.708 119.058 119.800 -0.057 0.000 2.222 184 Q HA 0.451 4.789 4.340 -0.003 0.000 0.206 184 Q C 0.263 176.228 176.000 -0.058 0.000 0.877 184 Q CA -0.070 55.705 55.803 -0.048 0.000 0.958 184 Q CB 0.114 28.826 28.738 -0.044 0.000 1.075 184 Q HN 0.638 nan 8.270 nan 0.000 0.483 185 A N 1.426 124.198 122.820 -0.079 0.000 2.388 185 A HA 0.293 4.611 4.320 -0.003 0.000 0.257 185 A C -0.360 177.196 177.584 -0.046 0.000 1.095 185 A CA -0.487 51.494 52.037 -0.095 0.000 0.791 185 A CB 0.406 19.314 19.000 -0.154 0.000 1.029 185 A HN 0.123 nan 8.150 nan 0.000 0.489 186 E N 1.019 121.205 120.200 -0.023 0.000 2.191 186 E HA 0.508 4.856 4.350 -0.003 0.000 0.274 186 E C -0.919 175.688 176.600 0.010 0.000 0.948 186 E CA -0.831 55.569 56.400 0.001 0.000 0.802 186 E CB 1.129 30.837 29.700 0.013 0.000 1.137 186 E HN 0.400 nan 8.360 nan 0.000 0.397 187 L N 3.046 124.264 121.223 -0.008 0.000 2.313 187 L HA 0.308 4.646 4.340 -0.003 0.000 0.282 187 L C -1.301 175.544 176.870 -0.043 0.000 1.092 187 L CA 0.172 54.988 54.840 -0.041 0.000 0.831 187 L CB -0.088 41.904 42.059 -0.112 0.000 1.159 187 L HN 0.535 nan 8.230 nan 0.000 0.442 188 L N 4.089 125.287 121.223 -0.042 0.000 2.334 188 L HA 0.563 4.902 4.340 -0.003 0.000 0.273 188 L C 0.067 176.881 176.870 -0.093 0.000 1.013 188 L CA -0.701 54.116 54.840 -0.039 0.000 0.816 188 L CB 1.842 43.900 42.059 -0.001 0.000 1.278 188 L HN 0.451 nan 8.230 nan 0.000 0.431 189 T N 2.866 117.381 114.554 -0.065 0.000 2.749 189 T HA 0.408 4.757 4.350 -0.003 0.000 0.287 189 T C 0.988 175.658 174.700 -0.050 0.000 0.970 189 T CA -0.302 61.752 62.100 -0.075 0.000 0.980 189 T CB 0.964 69.812 68.868 -0.032 0.000 0.924 189 T HN 0.603 nan 8.240 nan 0.000 0.456 190 I N -0.054 120.473 120.570 -0.073 0.000 4.181 190 I HA 0.738 4.906 4.170 -0.003 0.000 0.331 190 I C 0.515 176.615 176.117 -0.028 0.000 1.312 190 I CA -0.533 60.750 61.300 -0.028 0.000 1.146 190 I CB 0.443 38.413 38.000 -0.049 0.000 1.074 190 I HN 0.494 nan 8.210 nan 0.000 0.402 191 A N 0.547 123.333 122.820 -0.057 0.000 2.547 191 A HA 0.786 5.105 4.320 -0.003 0.000 0.297 191 A C -0.743 176.825 177.584 -0.027 0.000 1.056 191 A CA -0.287 51.731 52.037 -0.032 0.000 0.688 191 A CB 1.737 20.701 19.000 -0.060 0.000 1.282 191 A HN 0.165 nan 8.150 nan 0.000 0.400 192 S N 0.282 115.969 115.700 -0.023 0.000 2.542 192 S HA 0.460 4.928 4.470 -0.003 0.000 0.276 192 S C 0.206 174.744 174.600 -0.103 0.000 1.148 192 S CA -0.609 57.556 58.200 -0.058 0.000 0.886 192 S CB 1.120 64.296 63.200 -0.040 0.000 1.109 192 S HN 0.638 nan 8.310 nan 0.000 0.458 193 R N 2.075 122.459 120.500 -0.194 0.000 2.237 193 R HA 0.122 4.461 4.340 -0.003 0.000 0.219 193 R C 1.670 177.867 176.300 -0.171 0.000 1.080 193 R CA 1.052 56.985 56.100 -0.279 0.000 0.995 193 R CB -1.230 28.834 30.300 -0.392 0.000 0.875 193 R HN 1.432 nan 8.270 nan 0.000 0.462 194 G N 1.654 110.384 108.800 -0.116 0.000 2.249 194 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.273 194 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.273 194 G C -0.118 174.734 174.900 -0.081 0.000 1.036 194 G CA 0.962 46.016 45.100 -0.076 0.000 0.824 194 G HN 0.476 nan 8.290 nan 0.000 0.504 195 E N -1.059 119.079 120.200 -0.103 0.000 2.445 195 E HA 0.578 4.927 4.350 -0.003 0.000 0.279 195 E C -1.407 175.141 176.600 -0.087 0.000 1.018 195 E CA -0.964 55.382 56.400 -0.090 0.000 0.816 195 E CB 1.236 30.870 29.700 -0.111 0.000 1.356 195 E HN 0.019 nan 8.360 nan 0.000 0.462 196 E N 2.313 122.481 120.200 -0.053 0.000 2.234 196 E HA 0.355 4.704 4.350 -0.003 0.000 0.266 196 E C -2.228 174.383 176.600 0.018 0.000 0.877 196 E CA -1.769 54.612 56.400 -0.032 0.000 0.758 196 E CB 1.823 31.505 29.700 -0.029 0.000 1.170 196 E HN 0.452 nan 8.360 nan 0.000 0.415 197 P HA 0.107 nan 4.420 nan 0.000 0.271 197 P C -0.226 177.022 177.300 -0.087 0.000 1.216 197 P CA -0.200 62.956 63.100 0.092 0.000 0.776 197 P CB 0.712 32.622 31.700 0.350 0.000 0.881 198 N N 1.391 119.986 118.700 -0.176 0.000 2.971 198 N HA 0.185 4.923 4.740 -0.003 0.000 0.294 198 N C 0.085 175.097 175.510 -0.829 0.000 1.210 198 N CA -0.444 52.401 53.050 -0.342 0.000 1.157 198 N CB -0.205 38.168 38.487 -0.191 0.000 1.450 198 N HN 0.440 nan 8.380 nan 0.000 0.527 199 A N 4.106 126.387 122.820 -0.899 0.000 3.030 199 A HA 0.177 4.495 4.320 -0.003 0.000 0.273 199 A C 0.043 177.178 177.584 -0.748 0.000 1.841 199 A CA 0.036 51.307 52.037 -1.277 0.000 1.479 199 A CB -0.535 17.914 19.000 -0.917 0.000 1.048 199 A HN 0.709 nan 8.150 nan 0.000 0.612 200 I N 0.946 121.123 120.570 -0.655 0.000 2.692 200 I HA 0.571 4.740 4.170 -0.003 0.000 0.293 200 I C -0.746 175.349 176.117 -0.036 0.000 1.200 200 I CA -0.392 60.810 61.300 -0.164 0.000 1.036 200 I CB 1.827 39.769 38.000 -0.096 0.000 1.258 200 I HN 0.795 nan 8.210 nan 0.000 0.421 201 E N 5.867 126.128 120.200 0.102 0.000 2.357 201 E HA 0.566 4.915 4.350 -0.003 0.000 0.264 201 E C -0.526 176.124 176.600 0.083 0.000 1.164 201 E CA -0.506 56.002 56.400 0.179 0.000 0.893 201 E CB 1.186 31.110 29.700 0.373 0.000 1.619 201 E HN 1.314 nan 8.360 nan 0.000 0.464 202 A N 0.038 122.894 122.820 0.059 0.000 2.667 202 A HA -0.098 4.220 4.320 -0.003 0.000 0.298 202 A C -2.136 175.400 177.584 -0.079 0.000 1.483 202 A CA 0.731 52.639 52.037 -0.215 0.000 0.738 202 A CB -1.953 16.601 19.000 -0.744 0.000 1.067 202 A HN 0.486 nan 8.150 nan 0.000 0.451 203 P HA 0.520 nan 4.420 nan 0.000 0.271 203 P C -0.536 176.867 177.300 0.172 0.000 1.218 203 P CA 0.214 63.352 63.100 0.063 0.000 0.780 203 P CB 0.659 32.361 31.700 0.002 0.000 0.901 204 F N 2.971 122.962 119.950 0.069 0.000 2.689 204 F HA 0.464 4.990 4.527 -0.002 0.000 0.332 204 F C -1.042 174.895 175.800 0.228 0.000 1.209 204 F CA -0.780 57.291 58.000 0.119 0.000 1.028 204 F CB 1.015 40.036 39.000 0.035 0.000 1.291 204 F HN 0.112 nan 8.300 nan 0.000 0.500 205 I N 6.775 127.394 120.570 0.080 0.000 2.441 205 I HA 0.709 4.878 4.170 -0.003 0.000 0.295 205 I C -0.824 175.528 176.117 0.390 0.000 0.994 205 I CA -1.266 60.207 61.300 0.288 0.000 1.144 205 I CB 1.863 39.951 38.000 0.147 0.000 1.314 205 I HN 0.435 nan 8.210 nan 0.000 0.445 206 V N 2.532 122.803 119.914 0.595 0.000 2.925 206 V HA 0.543 4.662 4.120 -0.003 0.000 0.311 206 V C -0.786 175.602 176.094 0.490 0.000 1.104 206 V CA -0.817 61.839 62.300 0.593 0.000 0.954 206 V CB 1.462 33.739 31.823 0.755 0.000 1.022 206 V HN 0.945 nan 8.190 nan 0.000 0.427 207 C N 4.211 123.673 119.300 0.269 0.000 2.341 207 C HA 0.965 5.424 4.460 -0.003 0.000 0.338 207 C C -0.022 174.872 174.990 -0.159 0.000 1.257 207 C CA -0.104 58.908 59.018 -0.010 0.000 1.883 207 C CB 0.830 28.477 27.740 -0.156 0.000 2.334 207 C HN 1.273 nan 8.230 nan 0.000 0.524 208 R N 4.641 125.062 120.500 -0.132 0.000 2.518 208 R HA 0.347 4.686 4.340 -0.003 0.000 0.287 208 R C -0.357 175.852 176.300 -0.152 0.000 1.135 208 R CA -0.022 55.875 56.100 -0.339 0.000 0.967 208 R CB -0.036 29.902 30.300 -0.603 0.000 1.212 208 R HN 0.815 nan 8.270 nan 0.000 0.422 209 N N 3.493 122.062 118.700 -0.219 0.000 2.699 209 N HA -0.209 4.530 4.740 -0.003 0.000 0.256 209 N C 0.673 176.121 175.510 -0.103 0.000 0.993 209 N CA 2.108 55.082 53.050 -0.128 0.000 0.759 209 N CB -1.053 37.389 38.487 -0.076 0.000 0.906 209 N HN 1.194 nan 8.380 nan 0.000 0.541 210 G N -2.572 106.101 108.800 -0.211 0.000 2.195 210 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.246 210 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.246 210 G C -0.281 174.289 174.900 -0.551 0.000 0.984 210 G CA 0.442 45.328 45.100 -0.356 0.000 0.633 210 G HN 0.473 nan 8.290 nan 0.000 0.525 211 Y N -0.745 119.371 120.300 -0.307 0.000 2.485 211 Y HA 0.684 5.233 4.550 -0.003 0.000 0.345 211 Y C -0.074 175.553 175.900 -0.455 0.000 0.998 211 Y CA -1.299 56.553 58.100 -0.413 0.000 1.059 211 Y CB 1.375 39.497 38.460 -0.564 0.000 1.234 211 Y HN 0.108 nan 8.280 nan 0.000 0.461 212 Y N 1.808 122.080 120.300 -0.047 0.000 2.341 212 Y HA 0.352 4.900 4.550 -0.002 0.000 0.340 212 Y C -1.012 174.924 175.900 0.061 0.000 0.997 212 Y CA -0.688 57.463 58.100 0.086 0.000 1.149 212 Y CB 0.520 39.023 38.460 0.073 0.000 1.171 212 Y HN 0.435 nan 8.280 nan 0.000 0.494 213 Y N 3.849 124.380 120.300 0.385 0.000 2.335 213 Y HA 0.372 4.921 4.550 -0.003 0.000 0.339 213 Y C -0.518 175.548 175.900 0.277 0.000 0.987 213 Y CA -1.016 57.253 58.100 0.281 0.000 1.140 213 Y CB 1.231 39.871 38.460 0.300 0.000 1.173 213 Y HN 0.438 nan 8.280 nan 0.000 0.486 214 L N 5.445 126.768 121.223 0.166 0.000 2.262 214 L HA 0.548 4.886 4.340 -0.003 0.000 0.288 214 L C -1.632 175.192 176.870 -0.078 0.000 1.035 214 L CA -0.480 54.348 54.840 -0.020 0.000 0.820 214 L CB -0.435 41.323 42.059 -0.502 0.000 1.204 214 L HN 0.327 nan 8.230 nan 0.000 0.424 215 F N 5.239 125.245 119.950 0.093 0.000 2.404 215 F HA 0.682 5.208 4.527 -0.003 0.000 0.339 215 F C 0.426 176.190 175.800 -0.060 0.000 1.105 215 F CA -0.294 57.713 58.000 0.012 0.000 1.087 215 F CB 1.668 40.678 39.000 0.017 0.000 1.143 215 F HN 0.428 nan 8.300 nan 0.000 0.491 216 V N -1.218 118.682 119.914 -0.023 0.000 3.182 216 V HA 0.757 4.875 4.120 -0.003 0.000 0.308 216 V C -0.750 175.209 176.094 -0.225 0.000 1.240 216 V CA -0.927 61.318 62.300 -0.091 0.000 1.063 216 V CB 1.819 33.608 31.823 -0.058 0.000 1.076 216 V HN 0.552 nan 8.190 nan 0.000 0.446 217 S N 1.806 117.388 115.700 -0.197 0.000 2.454 217 S HA 0.831 5.300 4.470 -0.003 0.000 0.306 217 S C -1.041 173.563 174.600 0.006 0.000 1.100 217 S CA -0.253 57.747 58.200 -0.334 0.000 1.087 217 S CB 0.945 63.721 63.200 -0.706 0.000 1.019 217 S HN 0.546 nan 8.310 nan 0.000 0.480 218 F N 2.593 122.434 119.950 -0.182 0.000 2.399 218 F HA 0.443 4.969 4.527 -0.003 0.000 0.328 218 F C 1.193 176.995 175.800 0.003 0.000 1.084 218 F CA -0.925 57.013 58.000 -0.104 0.000 1.053 218 F CB 0.431 39.381 39.000 -0.083 0.000 1.209 218 F HN 0.598 nan 8.300 nan 0.000 0.502 219 D N -0.044 120.382 120.400 0.043 0.000 3.439 219 D HA -0.295 4.344 4.640 -0.003 0.000 0.238 219 D C -0.911 175.305 176.300 -0.140 0.000 1.727 219 D CA 0.830 54.757 54.000 -0.121 0.000 1.145 219 D CB -0.845 40.071 40.800 0.192 0.000 0.764 219 D HN 0.224 nan 8.370 nan 0.000 0.938 220 F N 1.461 121.606 119.950 0.324 0.000 2.405 220 F HA 0.410 4.936 4.527 -0.003 0.000 0.355 220 F C 1.352 177.166 175.800 0.024 0.000 1.121 220 F CA -0.859 57.283 58.000 0.237 0.000 1.112 220 F CB 0.879 39.983 39.000 0.174 0.000 1.126 220 F HN 0.549 nan 8.300 nan 0.000 0.481 221 C N -0.521 118.712 119.300 -0.112 0.000 2.596 221 C HA 0.554 5.013 4.460 -0.003 0.000 0.372 221 C C 1.200 176.131 174.990 -0.098 0.000 1.881 221 C CA -0.980 57.775 59.018 -0.438 0.000 1.902 221 C CB 0.858 28.185 27.740 -0.688 0.000 1.922 221 C HN 1.054 nan 8.230 nan 0.000 0.495 222 C N -0.507 118.768 119.300 -0.041 0.000 4.274 222 C HA -0.137 4.322 4.460 -0.003 0.000 0.297 222 C C 0.980 175.805 174.990 -0.274 0.000 1.446 222 C CA 1.187 60.124 59.018 -0.135 0.000 2.016 222 C CB -3.379 24.265 27.740 -0.160 0.000 1.273 222 C HN 0.989 nan 8.230 nan 0.000 0.782 223 R N -0.147 120.117 120.500 -0.393 0.000 2.629 223 R HA 0.424 4.763 4.340 -0.003 0.000 0.408 223 R C 1.480 177.574 176.300 -0.343 0.000 1.057 223 R CA 0.463 56.392 56.100 -0.286 0.000 1.119 223 R CB 0.555 30.755 30.300 -0.166 0.000 1.403 223 R HN 0.745 nan 8.270 nan 0.000 0.576 224 G N 2.443 110.917 108.800 -0.544 0.000 2.611 224 G HA2 -0.396 3.563 3.960 -0.003 0.000 0.301 224 G HA3 -0.396 3.563 3.960 -0.003 0.000 0.301 224 G C 0.838 175.585 174.900 -0.255 0.000 1.233 224 G CA 0.493 45.391 45.100 -0.337 0.000 0.993 224 G HN 0.400 nan 8.290 nan 0.000 0.553 225 I N -1.281 119.243 120.570 -0.077 0.000 3.176 225 I HA 0.342 4.510 4.170 -0.003 0.000 0.275 225 I C 1.701 177.796 176.117 -0.036 0.000 1.298 225 I CA 2.106 63.395 61.300 -0.020 0.000 1.445 225 I CB -0.153 37.844 38.000 -0.004 0.000 1.075 225 I HN 0.312 nan 8.210 nan 0.000 0.482 226 E N 1.249 121.401 120.200 -0.080 0.000 2.479 226 E HA 0.177 4.526 4.350 -0.003 0.000 0.193 226 E C 0.514 177.087 176.600 -0.045 0.000 1.049 226 E CA -0.057 56.309 56.400 -0.056 0.000 0.870 226 E CB 0.332 29.990 29.700 -0.070 0.000 0.944 226 E HN 0.391 nan 8.360 nan 0.000 0.492 227 S N 0.218 115.859 115.700 -0.098 0.000 2.560 227 S HA 0.069 4.537 4.470 -0.003 0.000 0.284 227 S C 0.929 175.607 174.600 0.130 0.000 1.327 227 S CA 0.480 58.654 58.200 -0.043 0.000 1.055 227 S CB 0.833 63.878 63.200 -0.258 0.000 0.868 227 S HN 0.379 nan 8.310 nan 0.000 0.506 228 T N -0.873 113.826 114.554 0.241 0.000 3.200 228 T HA 0.205 4.554 4.350 -0.003 0.000 0.284 228 T C 0.065 174.981 174.700 0.359 0.000 1.009 228 T CA -0.427 61.839 62.100 0.277 0.000 0.907 228 T CB -0.284 68.760 68.868 0.293 0.000 1.120 228 T HN 0.442 nan 8.240 nan 0.000 0.534 229 Y N 3.228 123.664 120.300 0.227 0.000 2.890 229 Y HA 0.295 4.843 4.550 -0.003 0.000 0.341 229 Y C 0.564 176.542 175.900 0.129 0.000 1.269 229 Y CA -0.431 57.786 58.100 0.195 0.000 1.517 229 Y CB 0.302 38.909 38.460 0.245 0.000 1.314 229 Y HN 0.285 nan 8.280 nan 0.000 0.622 230 K N 4.431 124.863 120.400 0.054 0.000 2.546 230 K HA 0.506 4.825 4.320 -0.003 0.000 0.264 230 K C -1.563 174.887 176.600 -0.249 0.000 0.937 230 K CA -0.824 55.433 56.287 -0.050 0.000 0.833 230 K CB 2.130 34.654 32.500 0.041 0.000 1.378 230 K HN 0.407 nan 8.250 nan 0.000 0.432 231 I N 2.076 122.498 120.570 -0.247 0.000 2.336 231 I HA 0.464 4.632 4.170 -0.003 0.000 0.292 231 I C -0.276 175.651 176.117 -0.316 0.000 0.991 231 I CA -0.436 60.691 61.300 -0.289 0.000 1.227 231 I CB 1.572 39.445 38.000 -0.213 0.000 1.366 231 I HN 0.662 nan 8.210 nan 0.000 0.466 232 A N 5.982 128.524 122.820 -0.464 0.000 2.423 232 A HA 0.895 5.214 4.320 -0.003 0.000 0.304 232 A C -1.253 176.103 177.584 -0.380 0.000 1.104 232 A CA -0.621 51.085 52.037 -0.552 0.000 0.757 232 A CB 2.231 20.480 19.000 -1.251 0.000 1.313 232 A HN 0.479 nan 8.150 nan 0.000 0.423 233 V N -0.139 119.594 119.914 -0.301 0.000 3.049 233 V HA 0.898 5.016 4.120 -0.003 0.000 0.309 233 V C -0.007 176.079 176.094 -0.013 0.000 1.148 233 V CA 0.549 62.671 62.300 -0.297 0.000 0.990 233 V CB 2.258 33.765 31.823 -0.528 0.000 1.039 233 V HN 1.807 nan 8.190 nan 0.000 0.430 234 G N 4.197 113.032 108.800 0.059 0.000 2.708 234 G HA2 0.855 4.813 3.960 -0.003 0.000 0.289 234 G HA3 0.855 4.813 3.960 -0.003 0.000 0.289 234 G C -1.420 173.609 174.900 0.215 0.000 1.416 234 G CA -0.765 44.490 45.100 0.259 0.000 0.829 234 G HN 1.118 nan 8.290 nan 0.000 0.480 235 R N -1.663 118.928 120.500 0.151 0.000 2.764 235 R HA 0.849 5.187 4.340 -0.003 0.000 0.270 235 R C -1.493 174.695 176.300 -0.188 0.000 1.014 235 R CA -0.798 55.200 56.100 -0.172 0.000 0.904 235 R CB 1.771 31.471 30.300 -1.000 0.000 1.236 235 R HN 0.833 nan 8.270 nan 0.000 0.466 236 S N -0.660 114.864 115.700 -0.295 0.000 2.547 236 S HA 0.305 4.773 4.470 -0.003 0.000 0.270 236 S C -0.343 174.216 174.600 -0.068 0.000 1.150 236 S CA -0.859 57.136 58.200 -0.341 0.000 0.850 236 S CB 2.059 64.641 63.200 -1.029 0.000 1.118 236 S HN 0.768 nan 8.310 nan 0.000 0.461 237 K N 0.675 121.030 120.400 -0.075 0.000 2.305 237 K HA 0.123 4.442 4.320 -0.003 0.000 0.199 237 K C -0.599 176.007 176.600 0.009 0.000 1.047 237 K CA 0.587 56.792 56.287 -0.136 0.000 0.976 237 K CB 0.012 32.380 32.500 -0.221 0.000 0.765 237 K HN 0.496 nan 8.250 nan 0.000 0.474 238 D N 0.257 120.599 120.400 -0.097 0.000 2.256 238 D HA 0.108 4.746 4.640 -0.003 0.000 0.246 238 D C 0.565 176.592 176.300 -0.454 0.000 1.042 238 D CA -0.334 53.553 54.000 -0.189 0.000 0.841 238 D CB 1.835 42.517 40.800 -0.198 0.000 1.223 238 D HN -0.142 nan 8.370 nan 0.000 0.470 239 I N 1.259 121.315 120.570 -0.856 0.000 2.454 239 I HA -0.250 3.918 4.170 -0.003 0.000 0.254 239 I C 1.699 177.434 176.117 -0.636 0.000 1.156 239 I CA 1.292 61.921 61.300 -1.119 0.000 1.433 239 I CB 0.223 37.267 38.000 -1.593 0.000 1.082 239 I HN 0.410 nan 8.210 nan 0.000 0.432 240 T N -1.772 112.448 114.554 -0.558 0.000 3.148 240 T HA 0.431 4.779 4.350 -0.003 0.000 0.253 240 T C 0.860 175.466 174.700 -0.158 0.000 1.134 240 T CA 0.267 62.168 62.100 -0.331 0.000 1.051 240 T CB -0.268 68.443 68.868 -0.262 0.000 0.959 240 T HN 0.655 nan 8.240 nan 0.000 0.525 241 G N 2.076 110.695 108.800 -0.302 0.000 2.610 241 G HA2 0.031 3.989 3.960 -0.003 0.000 0.304 241 G HA3 0.031 3.989 3.960 -0.003 0.000 0.304 241 G C -3.018 171.733 174.900 -0.249 0.000 1.309 241 G CA -0.681 44.220 45.100 -0.331 0.000 0.906 241 G HN 0.408 nan 8.290 nan 0.000 0.521 242 P HA 0.454 nan 4.420 nan 0.000 0.281 242 P C -1.026 176.189 177.300 -0.142 0.000 1.252 242 P CA -0.051 62.997 63.100 -0.086 0.000 0.778 242 P CB 0.483 32.165 31.700 -0.030 0.000 0.895 243 Y N 1.986 122.273 120.300 -0.021 0.000 2.319 243 Y HA 0.333 4.881 4.550 -0.003 0.000 0.328 243 Y C 1.139 177.052 175.900 0.022 0.000 1.133 243 Y CA 0.105 58.202 58.100 -0.005 0.000 1.265 243 Y CB 1.186 39.637 38.460 -0.015 0.000 1.218 243 Y HN 0.234 nan 8.280 nan 0.000 0.508 244 V N -0.193 119.825 119.914 0.173 0.000 3.007 244 V HA 0.638 4.757 4.120 -0.003 0.000 0.311 244 V C -0.905 175.321 176.094 0.220 0.000 1.120 244 V CA -1.193 61.196 62.300 0.148 0.000 0.980 244 V CB 1.902 33.784 31.823 0.099 0.000 1.033 244 V HN 0.712 nan 8.190 nan 0.000 0.429 245 D N 1.587 122.058 120.400 0.118 0.000 2.478 245 D HA 0.243 4.881 4.640 -0.003 0.000 0.269 245 D C 0.989 177.137 176.300 -0.254 0.000 1.232 245 D CA -0.298 53.703 54.000 0.001 0.000 1.059 245 D CB 0.858 41.602 40.800 -0.093 0.000 1.104 245 D HN 0.702 nan 8.370 nan 0.000 0.566 246 K N -0.909 118.932 120.400 -0.933 0.000 2.160 246 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 246 K C 1.104 177.437 176.600 -0.446 0.000 1.047 246 K CA 1.154 56.737 56.287 -1.174 0.000 0.930 246 K CB -0.077 31.591 32.500 -1.387 0.000 0.720 246 K HN 0.306 nan 8.250 nan 0.000 0.450 247 N N -0.676 117.851 118.700 -0.288 0.000 2.463 247 N HA -0.019 4.720 4.740 -0.003 0.000 0.181 247 N C 0.892 176.357 175.510 -0.076 0.000 1.078 247 N CA 1.175 54.134 53.050 -0.152 0.000 0.902 247 N CB 0.892 39.307 38.487 -0.119 0.000 0.970 247 N HN 0.463 nan 8.380 nan 0.000 0.451 248 G N -0.013 108.756 108.800 -0.051 0.000 2.159 248 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.227 248 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.227 248 G C -0.054 174.851 174.900 0.008 0.000 0.986 248 G CA -0.009 45.093 45.100 0.004 0.000 0.651 248 G HN 0.157 nan 8.290 nan 0.000 0.523 249 V N 1.599 121.511 119.914 -0.003 0.000 2.555 249 V HA 0.547 4.666 4.120 -0.003 0.000 0.286 249 V C 1.370 177.484 176.094 0.034 0.000 1.044 249 V CA 0.441 62.746 62.300 0.009 0.000 1.026 249 V CB 1.529 33.352 31.823 0.001 0.000 0.981 249 V HN 0.708 nan 8.190 nan 0.000 0.480 250 S N 5.138 120.858 115.700 0.034 0.000 2.549 250 S HA 0.125 4.593 4.470 -0.003 0.000 0.286 250 S C 1.087 175.724 174.600 0.062 0.000 1.314 250 S CA -0.282 57.948 58.200 0.049 0.000 1.062 250 S CB 0.275 63.495 63.200 0.033 0.000 0.865 250 S HN 0.675 nan 8.310 nan 0.000 0.498 251 M N 4.223 123.879 119.600 0.093 0.000 2.630 251 M HA 0.012 4.491 4.480 -0.003 0.000 0.254 251 M C 1.185 177.519 176.300 0.058 0.000 1.092 251 M CA 0.620 55.978 55.300 0.097 0.000 1.087 251 M CB -0.130 32.540 32.600 0.117 0.000 1.453 251 M HN 0.643 nan 8.290 nan 0.000 0.509 252 M N -0.426 119.200 119.600 0.044 0.000 2.556 252 M HA 0.030 4.508 4.480 -0.003 0.000 0.245 252 M C 0.570 176.868 176.300 -0.003 0.000 1.128 252 M CA 0.957 56.267 55.300 0.017 0.000 1.069 252 M CB 0.028 32.641 32.600 0.020 0.000 1.469 252 M HN 0.135 nan 8.290 nan 0.000 0.494 253 Q N -0.362 119.437 119.800 -0.001 0.000 2.217 253 Q HA 0.398 4.737 4.340 -0.003 0.000 0.340 253 Q C 0.856 176.836 176.000 -0.034 0.000 0.893 253 Q CA 0.180 55.971 55.803 -0.020 0.000 1.142 253 Q CB 0.530 29.262 28.738 -0.010 0.000 1.288 253 Q HN 0.623 nan 8.270 nan 0.000 0.426 254 G N -0.096 108.672 108.800 -0.053 0.000 2.176 254 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.253 254 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.253 254 G C 0.574 175.493 174.900 0.032 0.000 0.979 254 G CA -0.113 44.930 45.100 -0.095 0.000 0.641 254 G HN 0.587 nan 8.290 nan 0.000 0.530 255 G N -0.210 108.633 108.800 0.072 0.000 2.491 255 G HA2 0.661 4.619 3.960 -0.003 0.000 0.238 255 G HA3 0.661 4.619 3.960 -0.003 0.000 0.238 255 G C 0.557 175.577 174.900 0.199 0.000 1.277 255 G CA 0.770 45.932 45.100 0.104 0.000 0.851 255 G HN 1.839 nan 8.290 nan 0.000 0.573 256 G N -0.259 108.613 108.800 0.121 0.000 2.158 256 G HA2 0.406 4.364 3.960 -0.003 0.000 0.238 256 G HA3 0.406 4.364 3.960 -0.003 0.000 0.238 256 G C -0.605 174.254 174.900 -0.069 0.000 1.723 256 G CA -0.683 44.433 45.100 0.026 0.000 0.911 256 G HN 0.723 nan 8.290 nan 0.000 0.741 257 T N 3.873 118.340 114.554 -0.144 0.000 2.780 257 T HA 0.401 4.749 4.350 -0.003 0.000 0.294 257 T C 1.088 175.685 174.700 -0.172 0.000 0.949 257 T CA -0.366 61.628 62.100 -0.178 0.000 1.074 257 T CB 0.696 69.403 68.868 -0.269 0.000 0.910 257 T HN 0.396 nan 8.240 nan 0.000 0.501 258 I N 5.023 125.511 120.570 -0.136 0.000 2.494 258 I HA 0.052 4.220 4.170 -0.003 0.000 0.289 258 I C 1.136 177.193 176.117 -0.100 0.000 1.106 258 I CA -0.236 60.986 61.300 -0.130 0.000 1.369 258 I CB 0.197 38.157 38.000 -0.068 0.000 1.410 258 I HN 0.586 nan 8.210 nan 0.000 0.523 259 L N 5.257 126.416 121.223 -0.106 0.000 2.209 259 L HA 0.182 4.521 4.340 -0.003 0.000 0.207 259 L C 0.252 177.082 176.870 -0.067 0.000 1.094 259 L CA 1.490 56.289 54.840 -0.068 0.000 0.790 259 L CB 0.067 42.098 42.059 -0.046 0.000 0.932 259 L HN 0.705 nan 8.230 nan 0.000 0.447 260 D N -2.108 118.243 120.400 -0.081 0.000 2.871 260 D HA 0.470 5.108 4.640 -0.003 0.000 0.209 260 D C -0.465 175.809 176.300 -0.045 0.000 1.292 260 D CA 0.326 54.289 54.000 -0.061 0.000 0.869 260 D CB 1.636 42.384 40.800 -0.086 0.000 1.663 260 D HN 0.015 nan 8.370 nan 0.000 0.557 261 A N 2.189 125.007 122.820 -0.003 0.000 2.508 261 A HA 0.728 5.047 4.320 -0.003 0.000 0.257 261 A C 1.091 178.716 177.584 0.068 0.000 1.226 261 A CA 0.709 52.767 52.037 0.034 0.000 0.947 261 A CB -0.366 18.659 19.000 0.042 0.000 1.079 261 A HN 1.394 nan 8.150 nan 0.000 0.531 262 G N 0.323 109.161 108.800 0.064 0.000 2.757 262 G HA2 0.072 4.030 3.960 -0.003 0.000 0.638 262 G HA3 0.072 4.030 3.960 -0.003 0.000 0.638 262 G C -0.585 174.375 174.900 0.100 0.000 1.344 262 G CA -0.054 45.112 45.100 0.109 0.000 0.855 262 G HN 1.495 nan 8.290 nan 0.000 0.537 263 N N -2.006 116.766 118.700 0.120 0.000 3.479 263 N HA 0.538 5.277 4.740 -0.003 0.000 0.336 263 N C 0.483 176.015 175.510 0.037 0.000 1.623 263 N CA 0.142 53.237 53.050 0.077 0.000 0.759 263 N CB 0.256 38.796 38.487 0.088 0.000 2.016 263 N HN 0.310 nan 8.380 nan 0.000 0.637 264 D N -1.194 119.206 120.400 0.001 0.000 2.218 264 D HA -0.096 4.543 4.640 -0.003 0.000 0.204 264 D C 1.419 177.652 176.300 -0.112 0.000 0.976 264 D CA 1.160 55.136 54.000 -0.039 0.000 0.853 264 D CB 0.153 40.930 40.800 -0.038 0.000 0.939 264 D HN 0.416 nan 8.370 nan 0.000 0.481 265 R N -0.255 120.127 120.500 -0.197 0.000 2.072 265 R HA 0.020 4.358 4.340 -0.003 0.000 0.214 265 R C -0.072 175.867 176.300 -0.601 0.000 1.168 265 R CA 0.493 56.296 56.100 -0.496 0.000 1.020 265 R CB -0.396 29.463 30.300 -0.734 0.000 0.914 265 R HN -0.022 nan 8.270 nan 0.000 0.449 266 W N 1.777 123.087 121.300 0.017 0.000 2.367 266 W HA 0.437 5.096 4.660 -0.002 0.000 0.329 266 W C -0.616 175.935 176.519 0.052 0.000 1.066 266 W CA -0.771 56.584 57.345 0.018 0.000 1.435 266 W CB 0.455 29.903 29.460 -0.019 0.000 1.296 266 W HN -0.035 nan 8.180 nan 0.000 0.401 267 I N 3.138 123.868 120.570 0.267 0.000 2.499 267 I HA 0.376 4.544 4.170 -0.003 0.000 0.296 267 I C 1.352 177.705 176.117 0.394 0.000 0.992 267 I CA -0.653 60.803 61.300 0.261 0.000 1.297 267 I CB 1.072 39.191 38.000 0.198 0.000 1.410 267 I HN 0.711 nan 8.210 nan 0.000 0.507 268 G N 5.754 114.759 108.800 0.342 0.000 2.372 268 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.290 268 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.290 268 G C -2.438 172.714 174.900 0.419 0.000 0.965 268 G CA -0.773 44.594 45.100 0.446 0.000 1.263 268 G HN 0.426 nan 8.290 nan 0.000 0.498 269 P HA 0.519 nan 4.420 nan 0.000 0.276 269 P C 0.664 177.866 177.300 -0.163 0.000 1.230 269 P CA 0.915 63.995 63.100 -0.033 0.000 0.776 269 P CB 1.749 33.405 31.700 -0.073 0.000 0.888 270 G N 0.815 109.374 108.800 -0.403 0.000 2.488 270 G HA2 0.318 4.276 3.960 -0.003 0.000 0.301 270 G HA3 0.318 4.276 3.960 -0.003 0.000 0.301 270 G C -1.246 173.323 174.900 -0.552 0.000 1.339 270 G CA -0.735 43.936 45.100 -0.716 0.000 0.803 270 G HN 0.616 nan 8.290 nan 0.000 0.482 271 H N -1.271 117.504 119.070 -0.492 0.000 2.604 271 H HA -0.180 4.374 4.556 -0.003 0.000 0.324 271 H C 0.892 176.104 175.328 -0.193 0.000 1.068 271 H CA 0.599 56.563 56.048 -0.139 0.000 1.091 271 H CB -1.418 28.420 29.762 0.126 0.000 1.611 271 H HN 1.017 nan 8.280 nan 0.000 0.387 272 C N 0.759 119.938 119.300 -0.203 0.000 2.328 272 C HA 0.975 5.433 4.460 -0.003 0.000 0.378 272 C C 0.675 175.380 174.990 -0.475 0.000 1.249 272 C CA -0.108 58.718 59.018 -0.320 0.000 2.204 272 C CB 1.376 28.871 27.740 -0.408 0.000 2.218 272 C HN 0.974 nan 8.230 nan 0.000 0.564 273 A N 0.148 122.476 122.820 -0.820 0.000 2.549 273 A HA 0.773 5.092 4.320 -0.003 0.000 0.297 273 A C -1.302 175.319 177.584 -1.605 0.000 1.061 273 A CA -0.417 50.620 52.037 -1.667 0.000 0.690 273 A CB 1.369 19.818 19.000 -0.918 0.000 1.287 273 A HN 1.370 nan 8.150 nan 0.000 0.402 274 V N 1.852 120.557 119.914 -2.014 0.000 2.588 274 V HA 0.611 4.729 4.120 -0.003 0.000 0.304 274 V C -1.487 173.962 176.094 -1.075 0.000 1.042 274 V CA -0.404 61.153 62.300 -1.237 0.000 0.877 274 V CB 1.257 32.494 31.823 -0.977 0.000 0.996 274 V HN 0.786 nan 8.190 nan 0.000 0.425 275 Y N 3.512 123.506 120.300 -0.511 0.000 2.512 275 Y HA 0.761 5.309 4.550 -0.003 0.000 0.348 275 Y C -0.506 175.183 175.900 -0.352 0.000 0.990 275 Y CA -1.043 56.878 58.100 -0.298 0.000 1.033 275 Y CB 1.935 40.090 38.460 -0.509 0.000 1.259 275 Y HN 0.502 nan 8.280 nan 0.000 0.461 276 F N 0.374 120.454 119.950 0.217 0.000 2.541 276 F HA 0.701 5.226 4.527 -0.003 0.000 0.331 276 F C 0.101 175.961 175.800 0.100 0.000 1.057 276 F CA -0.895 57.206 58.000 0.169 0.000 0.975 276 F CB 2.234 41.264 39.000 0.050 0.000 1.246 276 F HN 0.291 nan 8.300 nan 0.000 0.484 277 S N 1.005 116.764 115.700 0.099 0.000 2.536 277 S HA 0.543 5.011 4.470 -0.003 0.000 0.246 277 S C -0.126 174.395 174.600 -0.131 0.000 1.077 277 S CA 0.083 58.179 58.200 -0.174 0.000 1.091 277 S CB 0.126 62.857 63.200 -0.782 0.000 1.148 277 S HN 1.451 nan 8.310 nan 0.000 0.447 278 G N 2.867 111.643 108.800 -0.040 0.000 2.550 278 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.277 278 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.277 278 G C 0.978 175.881 174.900 0.006 0.000 1.190 278 G CA 0.788 45.869 45.100 -0.032 0.000 0.971 278 G HN 1.849 nan 8.290 nan 0.000 0.559 279 V N -0.765 119.162 119.914 0.022 0.000 3.235 279 V HA 0.433 4.551 4.120 -0.003 0.000 0.259 279 V C 1.693 177.882 176.094 0.157 0.000 1.133 279 V CA 1.656 64.005 62.300 0.082 0.000 1.128 279 V CB -0.556 31.340 31.823 0.122 0.000 0.757 279 V HN 2.034 nan 8.190 nan 0.000 0.469 280 S N 0.748 116.416 115.700 -0.053 0.000 2.614 280 S HA 0.786 5.254 4.470 -0.003 0.000 0.265 280 S C -0.107 174.465 174.600 -0.047 0.000 1.303 280 S CA 0.154 58.082 58.200 -0.454 0.000 1.000 280 S CB 1.407 64.055 63.200 -0.920 0.000 0.935 280 S HN 1.771 nan 8.310 nan 0.000 0.551 281 A N 0.884 123.661 122.820 -0.073 0.000 2.610 281 A HA 0.722 5.041 4.320 -0.003 0.000 0.291 281 A C -0.795 176.591 177.584 -0.330 0.000 1.086 281 A CA -0.979 51.005 52.037 -0.089 0.000 0.677 281 A CB 0.847 19.587 19.000 -0.433 0.000 1.278 281 A HN 1.467 nan 8.150 nan 0.000 0.414 282 I N -1.106 119.054 120.570 -0.685 0.000 2.689 282 I HA 0.842 5.011 4.170 -0.003 0.000 0.299 282 I C -1.149 174.509 176.117 -0.765 0.000 1.059 282 I CA -1.126 59.645 61.300 -0.881 0.000 1.055 282 I CB 1.893 39.088 38.000 -1.342 0.000 1.243 282 I HN 0.586 nan 8.210 nan 0.000 0.425 283 L N 5.908 126.701 121.223 -0.718 0.000 2.296 283 L HA 0.714 5.053 4.340 -0.003 0.000 0.286 283 L C -0.993 175.507 176.870 -0.616 0.000 1.023 283 L CA -0.303 54.138 54.840 -0.665 0.000 0.812 283 L CB 1.651 43.376 42.059 -0.557 0.000 1.223 283 L HN 0.538 nan 8.230 nan 0.000 0.421 284 V N 6.469 126.042 119.914 -0.568 0.000 2.495 284 V HA 0.691 4.810 4.120 -0.003 0.000 0.298 284 V C -0.373 175.483 176.094 -0.396 0.000 1.031 284 V CA -0.566 61.467 62.300 -0.445 0.000 0.871 284 V CB 1.541 33.190 31.823 -0.291 0.000 0.988 284 V HN 1.027 nan 8.190 nan 0.000 0.432 285 N N 2.103 120.586 118.700 -0.362 0.000 3.339 285 N HA 0.352 5.091 4.740 -0.003 0.000 0.275 285 N C -1.591 173.727 175.510 -0.319 0.000 1.514 285 N CA -0.754 52.095 53.050 -0.334 0.000 0.879 285 N CB 1.850 40.107 38.487 -0.384 0.000 1.557 285 N HN 0.774 nan 8.380 nan 0.000 0.524 286 H N -1.733 117.140 119.070 -0.328 0.000 2.771 286 H HA 0.886 5.440 4.556 -0.003 0.000 0.367 286 H C -1.547 173.535 175.328 -0.409 0.000 1.172 286 H CA -0.970 54.818 56.048 -0.434 0.000 1.186 286 H CB 2.236 31.668 29.762 -0.550 0.000 1.790 286 H HN 0.892 nan 8.280 nan 0.000 0.556 287 A N 1.500 124.185 122.820 -0.225 0.000 2.572 287 A HA 0.473 4.791 4.320 -0.003 0.000 0.295 287 A C -2.114 175.368 177.584 -0.170 0.000 1.072 287 A CA -0.841 51.111 52.037 -0.141 0.000 0.691 287 A CB 1.285 20.301 19.000 0.026 0.000 1.291 287 A HN 0.599 nan 8.150 nan 0.000 0.404 288 Y N 1.182 121.629 120.300 0.246 0.000 2.383 288 Y HA 0.299 4.848 4.550 -0.003 0.000 0.344 288 Y C 0.455 176.451 175.900 0.161 0.000 0.986 288 Y CA -0.306 57.890 58.100 0.160 0.000 1.175 288 Y CB 0.943 39.469 38.460 0.111 0.000 1.152 288 Y HN 0.634 nan 8.280 nan 0.000 0.511 289 D N 3.108 123.641 120.400 0.222 0.000 2.342 289 D HA 0.124 4.763 4.640 -0.003 0.000 0.260 289 D C 0.933 177.182 176.300 -0.085 0.000 1.278 289 D CA 0.259 54.245 54.000 -0.023 0.000 0.910 289 D CB 1.177 41.997 40.800 0.033 0.000 1.079 289 D HN 0.768 nan 8.370 nan 0.000 0.496 290 A N 4.484 127.198 122.820 -0.176 0.000 2.019 290 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 290 A C 2.169 179.679 177.584 -0.123 0.000 1.164 290 A CA 0.858 52.823 52.037 -0.120 0.000 0.644 290 A CB -0.182 18.735 19.000 -0.138 0.000 0.805 290 A HN 0.715 nan 8.150 nan 0.000 0.449 291 L N -1.739 119.374 121.223 -0.183 0.000 2.375 291 L HA 0.060 4.398 4.340 -0.003 0.000 0.215 291 L C 0.738 177.570 176.870 -0.064 0.000 1.108 291 L CA 0.679 55.444 54.840 -0.126 0.000 0.830 291 L CB -0.077 41.886 42.059 -0.159 0.000 0.959 291 L HN 0.208 nan 8.230 nan 0.000 0.457 292 K N 1.259 121.632 120.400 -0.046 0.000 3.082 292 K HA 0.210 4.529 4.320 -0.003 0.000 0.203 292 K C -0.341 176.284 176.600 0.041 0.000 1.177 292 K CA -0.255 56.041 56.287 0.014 0.000 1.041 292 K CB 0.334 32.862 32.500 0.046 0.000 1.312 292 K HN 0.098 nan 8.250 nan 0.000 0.526 293 N N 0.804 119.519 118.700 0.026 0.000 2.708 293 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 293 N C 0.610 176.157 175.510 0.062 0.000 1.097 293 N CA 1.270 54.343 53.050 0.038 0.000 0.710 293 N CB -1.166 37.350 38.487 0.048 0.000 1.032 293 N HN 0.851 nan 8.380 nan 0.000 0.551 294 G N 0.203 109.045 108.800 0.069 0.000 2.153 294 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.252 294 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.252 294 G C -0.154 174.868 174.900 0.204 0.000 0.994 294 G CA 0.674 45.853 45.100 0.131 0.000 0.698 294 G HN 0.754 nan 8.290 nan 0.000 0.521 295 E N 1.111 121.398 120.200 0.145 0.000 2.417 295 E HA 0.237 4.585 4.350 -0.003 0.000 0.261 295 E C -2.064 174.487 176.600 -0.080 0.000 1.000 295 E CA -1.566 54.895 56.400 0.102 0.000 0.919 295 E CB 0.541 30.326 29.700 0.141 0.000 0.955 295 E HN 0.180 nan 8.360 nan 0.000 0.455 296 P HA 0.024 nan 4.420 nan 0.000 0.267 296 P C -1.304 175.558 177.300 -0.731 0.000 1.209 296 P CA 0.280 62.956 63.100 -0.707 0.000 0.763 296 P CB 0.877 31.981 31.700 -0.993 0.000 0.816 297 T N 3.838 118.127 114.554 -0.442 0.000 2.876 297 T HA 0.330 4.678 4.350 -0.003 0.000 0.289 297 T C -0.236 174.239 174.700 -0.374 0.000 1.014 297 T CA -0.721 61.185 62.100 -0.323 0.000 0.986 297 T CB 0.888 69.714 68.868 -0.071 0.000 1.021 297 T HN 0.234 nan 8.240 nan 0.000 0.458 298 L N 3.116 124.111 121.223 -0.381 0.000 2.453 298 L HA 0.294 4.632 4.340 -0.003 0.000 0.272 298 L C -0.290 176.317 176.870 -0.438 0.000 1.182 298 L CA 0.229 54.823 54.840 -0.410 0.000 0.858 298 L CB 0.529 42.309 42.059 -0.465 0.000 1.120 298 L HN 0.671 nan 8.230 nan 0.000 0.474 299 Q N 5.962 125.497 119.800 -0.443 0.000 2.323 299 Q HA 0.565 4.903 4.340 -0.003 0.000 0.271 299 Q C -1.370 174.359 176.000 -0.451 0.000 1.048 299 Q CA -0.567 54.951 55.803 -0.474 0.000 0.792 299 Q CB 3.081 31.505 28.738 -0.524 0.000 1.280 299 Q HN 0.575 nan 8.270 nan 0.000 0.441 300 I N 2.427 122.728 120.570 -0.449 0.000 2.478 300 I HA 0.514 4.682 4.170 -0.003 0.000 0.287 300 I C -0.725 174.960 176.117 -0.719 0.000 1.042 300 I CA -0.518 60.403 61.300 -0.633 0.000 1.067 300 I CB 1.748 39.351 38.000 -0.662 0.000 1.233 300 I HN 0.398 nan 8.210 nan 0.000 0.431 301 R N 6.189 126.216 120.500 -0.788 0.000 2.771 301 R HA 0.520 4.858 4.340 -0.003 0.000 0.274 301 R C -2.817 173.074 176.300 -0.680 0.000 0.987 301 R CA -1.782 53.941 56.100 -0.627 0.000 0.908 301 R CB 2.515 32.589 30.300 -0.377 0.000 1.213 301 R HN 0.270 nan 8.270 nan 0.000 0.468 302 P HA 0.060 nan 4.420 nan 0.000 0.271 302 P C -1.129 175.879 177.300 -0.487 0.000 1.216 302 P CA -0.297 62.590 63.100 -0.355 0.000 0.776 302 P CB 0.912 32.579 31.700 -0.056 0.000 0.881 303 L N 4.651 125.586 121.223 -0.481 0.000 2.325 303 L HA 0.432 4.770 4.340 -0.003 0.000 0.281 303 L C -0.833 175.669 176.870 -0.613 0.000 1.004 303 L CA -0.863 53.635 54.840 -0.569 0.000 0.823 303 L CB 0.645 42.369 42.059 -0.559 0.000 1.236 303 L HN 0.227 nan 8.230 nan 0.000 0.415 304 Y N 2.783 122.672 120.300 -0.684 0.000 2.458 304 Y HA 0.586 5.135 4.550 -0.002 0.000 0.322 304 Y C -0.890 174.459 175.900 -0.920 0.000 1.259 304 Y CA 0.007 57.653 58.100 -0.757 0.000 1.302 304 Y CB 1.163 38.861 38.460 -1.270 0.000 1.314 304 Y HN 0.490 nan 8.280 nan 0.000 0.509 305 W N 1.198 122.524 121.300 0.043 0.000 2.900 305 W HA 0.305 4.963 4.660 -0.003 0.000 0.336 305 W C -0.952 175.809 176.519 0.405 0.000 1.064 305 W CA -0.983 56.496 57.345 0.225 0.000 1.237 305 W CB 0.962 30.516 29.460 0.157 0.000 1.391 305 W HN 0.478 nan 8.180 nan 0.000 0.468 306 D N 0.255 121.046 120.400 0.652 0.000 2.414 306 D HA 0.041 4.680 4.640 -0.003 0.000 0.259 306 D C 0.940 177.436 176.300 0.326 0.000 1.269 306 D CA 0.020 54.280 54.000 0.433 0.000 1.028 306 D CB 0.761 41.706 40.800 0.242 0.000 1.093 306 D HN 0.318 nan 8.370 nan 0.000 0.545 307 D N -0.457 120.076 120.400 0.222 0.000 2.149 307 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 307 D C 1.479 177.891 176.300 0.187 0.000 0.990 307 D CA 1.270 55.377 54.000 0.179 0.000 0.839 307 D CB -0.092 40.784 40.800 0.126 0.000 0.948 307 D HN 0.595 nan 8.370 nan 0.000 0.460 308 E N -0.567 119.770 120.200 0.228 0.000 2.418 308 E HA 0.122 4.471 4.350 -0.003 0.000 0.197 308 E C 1.243 177.931 176.600 0.146 0.000 1.026 308 E CA 0.571 57.111 56.400 0.233 0.000 0.862 308 E CB 0.225 30.152 29.700 0.377 0.000 0.799 308 E HN 0.342 nan 8.360 nan 0.000 0.518 309 G N 0.180 109.104 108.800 0.206 0.000 2.148 309 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.203 309 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.203 309 G C -0.559 174.459 174.900 0.197 0.000 0.993 309 G CA -0.447 44.755 45.100 0.171 0.000 0.661 309 G HN 0.130 nan 8.290 nan 0.000 0.518 310 W N 2.066 123.576 121.300 0.351 0.000 2.365 310 W HA 0.567 5.226 4.660 -0.003 0.000 0.316 310 W C -1.516 175.098 176.519 0.159 0.000 1.164 310 W CA -2.204 55.303 57.345 0.270 0.000 1.204 310 W CB 1.227 30.775 29.460 0.147 0.000 1.213 310 W HN -0.029 nan 8.180 nan 0.000 0.539 311 P HA 0.169 nan 4.420 nan 0.000 0.274 311 P C -1.444 175.809 177.300 -0.077 0.000 1.231 311 P CA 0.047 62.805 63.100 -0.572 0.000 0.790 311 P CB 1.117 32.136 31.700 -1.135 0.000 0.951 312 Y N -0.819 119.313 120.300 -0.280 0.000 2.592 312 Y HA 0.608 5.156 4.550 -0.002 0.000 0.334 312 Y C -1.315 174.543 175.900 -0.070 0.000 1.136 312 Y CA -1.359 56.667 58.100 -0.123 0.000 1.042 312 Y CB 0.461 38.889 38.460 -0.053 0.000 1.325 312 Y HN 0.122 nan 8.280 nan 0.000 0.457 313 L N 0.000 121.253 121.223 0.049 0.000 2.949 313 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 313 L CA 0.000 54.847 54.840 0.012 0.000 0.813 313 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502