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 2yze_1_G DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.812 122.209 120.400 -0.004 0.000 2.258 12 K HA 0.782 5.103 4.320 0.001 0.000 0.284 12 K C -0.257 176.340 176.600 -0.006 0.000 1.051 12 K CA -0.344 55.940 56.287 -0.005 0.000 0.923 12 K CB 0.987 33.484 32.500 -0.005 0.000 1.046 12 K HN 0.637 nan 8.250 nan 0.000 0.474 13 V N 2.193 122.103 119.914 -0.006 0.000 2.581 13 V HA 0.656 4.776 4.120 0.001 0.000 0.303 13 V C -0.501 175.587 176.094 -0.010 0.000 1.041 13 V CA -0.791 61.505 62.300 -0.007 0.000 0.907 13 V CB 1.954 33.774 31.823 -0.006 0.000 0.994 13 V HN 0.654 nan 8.190 nan 0.000 0.442 14 V N 4.559 124.465 119.914 -0.014 0.000 2.789 14 V HA 0.430 4.551 4.120 0.001 0.000 0.311 14 V C -0.358 175.717 176.094 -0.030 0.000 1.073 14 V CA -0.692 61.597 62.300 -0.019 0.000 0.921 14 V CB 2.187 34.000 31.823 -0.017 0.000 1.009 14 V HN 0.716 nan 8.190 nan 0.000 0.426 15 L N 3.624 124.820 121.223 -0.045 0.000 2.361 15 L HA 0.572 4.912 4.340 0.001 0.000 0.278 15 L C 0.898 177.723 176.870 -0.075 0.000 1.113 15 L CA 0.454 55.244 54.840 -0.083 0.000 0.849 15 L CB 0.734 42.714 42.059 -0.131 0.000 1.155 15 L HN 0.891 nan 8.230 nan 0.000 0.452 16 G N 3.941 112.699 108.800 -0.070 0.000 3.022 16 G HA2 0.206 4.166 3.960 0.001 0.000 0.157 16 G HA3 0.206 4.166 3.960 0.001 0.000 0.157 16 G C -0.565 174.304 174.900 -0.052 0.000 1.468 16 G CA -0.485 44.586 45.100 -0.048 0.000 1.058 16 G HN 0.647 nan 8.290 nan 0.000 0.581 17 Q N 0.431 120.213 119.800 -0.030 0.000 2.361 17 Q HA 0.311 4.651 4.340 0.001 0.000 0.276 17 Q C -0.507 175.482 176.000 -0.017 0.000 1.022 17 Q CA 0.607 56.401 55.803 -0.015 0.000 0.898 17 Q CB 0.556 29.290 28.738 -0.007 0.000 1.246 17 Q HN 0.664 nan 8.270 nan 0.000 0.410 18 N N 0.012 118.722 118.700 0.017 0.000 2.859 18 N HA 0.365 5.106 4.740 0.001 0.000 0.250 18 N C -1.922 173.665 175.510 0.129 0.000 1.341 18 N CA -0.905 52.176 53.050 0.053 0.000 0.881 18 N CB 1.439 39.915 38.487 -0.018 0.000 1.516 18 N HN 0.575 nan 8.380 nan 0.000 0.503 19 Q N -0.819 119.057 119.800 0.126 0.000 2.578 19 Q HA 0.534 4.874 4.340 0.001 0.000 0.284 19 Q C -1.900 174.147 176.000 0.079 0.000 0.960 19 Q CA -1.100 54.757 55.803 0.091 0.000 0.809 19 Q CB 1.886 30.598 28.738 -0.043 0.000 1.462 19 Q HN 0.835 nan 8.270 nan 0.000 0.392 20 Y N -1.497 118.670 120.300 -0.221 0.000 2.624 20 Y HA 0.878 5.429 4.550 0.001 0.000 0.334 20 Y C -0.725 174.998 175.900 -0.294 0.000 1.155 20 Y CA -0.001 57.948 58.100 -0.252 0.000 1.046 20 Y CB 1.322 39.599 38.460 -0.305 0.000 1.316 20 Y HN 1.139 nan 8.280 nan 0.000 0.457 21 G N 1.574 110.083 108.800 -0.485 0.000 2.336 21 G HA2 0.392 4.353 3.960 0.001 0.000 0.286 21 G HA3 0.392 4.353 3.960 0.001 0.000 0.286 21 G C -2.211 172.533 174.900 -0.260 0.000 1.269 21 G CA -1.159 43.610 45.100 -0.551 0.000 0.873 21 G HN 0.639 nan 8.290 nan 0.000 0.494 22 K N 0.225 120.483 120.400 -0.237 0.000 2.185 22 K HA 0.795 5.115 4.320 0.001 0.000 0.269 22 K C 0.007 176.532 176.600 -0.124 0.000 0.987 22 K CA 0.213 56.420 56.287 -0.134 0.000 0.865 22 K CB 1.303 33.745 32.500 -0.097 0.000 1.090 22 K HN 1.034 nan 8.250 nan 0.000 0.450 23 A N 3.417 126.186 122.820 -0.085 0.000 2.325 23 A HA 0.450 4.770 4.320 0.001 0.000 0.333 23 A C -0.860 176.704 177.584 -0.034 0.000 1.155 23 A CA -0.441 51.554 52.037 -0.070 0.000 0.814 23 A CB 0.252 19.214 19.000 -0.063 0.000 1.206 23 A HN 0.932 nan 8.150 nan 0.000 0.482 24 E N -0.173 120.013 120.200 -0.023 0.000 2.230 24 E HA -0.131 4.220 4.350 0.001 0.000 0.206 24 E C -0.808 175.808 176.600 0.026 0.000 1.309 24 E CA 0.425 56.831 56.400 0.011 0.000 0.697 24 E CB -1.610 28.105 29.700 0.024 0.000 1.146 24 E HN 0.386 nan 8.360 nan 0.000 0.363 25 V N 2.146 122.061 119.914 0.002 0.000 2.389 25 V HA 0.093 4.214 4.120 0.001 0.000 0.264 25 V C 0.913 177.029 176.094 0.036 0.000 1.049 25 V CA -0.118 62.183 62.300 0.001 0.000 0.932 25 V CB 0.841 32.592 31.823 -0.120 0.000 1.011 25 V HN 0.198 nan 8.190 nan 0.000 0.475 26 R N 4.530 125.105 120.500 0.126 0.000 2.248 26 R HA 0.381 4.722 4.340 0.001 0.000 0.337 26 R C -0.599 175.835 176.300 0.224 0.000 1.085 26 R CA -0.415 55.784 56.100 0.166 0.000 0.934 26 R CB 0.913 31.308 30.300 0.158 0.000 1.034 26 R HN 0.560 nan 8.270 nan 0.000 0.465 27 L N 2.925 124.248 121.223 0.167 0.000 2.346 27 L HA 0.523 4.864 4.340 0.001 0.000 0.274 27 L C -1.019 175.943 176.870 0.152 0.000 1.007 27 L CA -0.638 54.323 54.840 0.203 0.000 0.818 27 L CB 2.211 44.295 42.059 0.041 0.000 1.284 27 L HN 0.232 nan 8.230 nan 0.000 0.424 28 V N 4.129 124.126 119.914 0.138 0.000 2.482 28 V HA 0.496 4.616 4.120 0.001 0.000 0.295 28 V C -0.692 175.411 176.094 0.016 0.000 1.026 28 V CA -0.667 61.664 62.300 0.052 0.000 0.856 28 V CB 1.482 33.308 31.823 0.005 0.000 1.001 28 V HN 0.761 nan 8.190 nan 0.000 0.424 29 K N 4.537 124.925 120.400 -0.021 0.000 2.265 29 K HA 0.661 4.981 4.320 0.001 0.000 0.267 29 K C -1.164 175.341 176.600 -0.159 0.000 0.994 29 K CA -0.314 55.937 56.287 -0.059 0.000 0.860 29 K CB 1.627 34.096 32.500 -0.051 0.000 1.099 29 K HN 0.395 nan 8.250 nan 0.000 0.448 30 V N 4.260 124.082 119.914 -0.154 0.000 2.394 30 V HA 0.368 4.488 4.120 0.001 0.000 0.282 30 V C -0.340 175.632 176.094 -0.203 0.000 1.031 30 V CA -0.714 61.469 62.300 -0.195 0.000 0.881 30 V CB 1.688 33.404 31.823 -0.179 0.000 0.982 30 V HN 0.852 nan 8.190 nan 0.000 0.451 31 T N 5.919 120.350 114.554 -0.205 0.000 2.753 31 T HA 0.410 4.761 4.350 0.001 0.000 0.297 31 T C 0.395 174.958 174.700 -0.229 0.000 0.981 31 T CA -0.509 61.481 62.100 -0.184 0.000 0.956 31 T CB 0.211 68.991 68.868 -0.145 0.000 0.936 31 T HN 0.819 nan 8.240 nan 0.000 0.463 32 R N 2.193 122.526 120.500 -0.279 0.000 2.772 32 R HA 0.360 4.700 4.340 0.001 0.000 0.358 32 R C 0.276 176.489 176.300 -0.144 0.000 1.143 32 R CA -0.507 55.359 56.100 -0.389 0.000 1.153 32 R CB -0.668 29.154 30.300 -0.797 0.000 1.329 32 R HN 0.382 nan 8.270 nan 0.000 0.615 33 N N 0.556 119.212 118.700 -0.073 0.000 2.142 33 N HA -0.120 4.621 4.740 0.001 0.000 0.186 33 N C 0.540 176.054 175.510 0.007 0.000 1.023 33 N CA 1.620 54.651 53.050 -0.032 0.000 0.852 33 N CB 0.214 38.685 38.487 -0.026 0.000 0.998 33 N HN 0.553 nan 8.380 nan 0.000 0.424 34 T N -3.181 111.398 114.554 0.041 0.000 2.870 34 T HA 0.633 4.983 4.350 0.001 0.000 0.277 34 T C 1.064 175.857 174.700 0.156 0.000 1.000 34 T CA -0.544 61.600 62.100 0.073 0.000 0.982 34 T CB 1.467 70.371 68.868 0.061 0.000 1.249 34 T HN -0.031 nan 8.240 nan 0.000 0.589 35 A N -0.062 122.833 122.820 0.126 0.000 2.066 35 A HA 0.161 4.482 4.320 0.001 0.000 0.218 35 A C 1.647 179.325 177.584 0.157 0.000 1.157 35 A CA 0.696 52.809 52.037 0.128 0.000 0.670 35 A CB -0.649 18.380 19.000 0.048 0.000 0.804 35 A HN 0.640 nan 8.150 nan 0.000 0.453 36 R N 1.645 122.241 120.500 0.161 0.000 2.612 36 R HA 0.168 4.508 4.340 0.001 0.000 0.273 36 R C -0.639 175.837 176.300 0.293 0.000 1.376 36 R CA -0.054 56.142 56.100 0.160 0.000 1.171 36 R CB -1.325 29.035 30.300 0.098 0.000 1.151 36 R HN 0.644 nan 8.270 nan 0.000 0.560 37 H N 1.891 121.069 119.070 0.180 0.000 2.707 37 H HA 0.144 4.700 4.556 0.001 0.000 0.359 37 H C -0.080 175.402 175.328 0.256 0.000 1.113 37 H CA -0.333 55.840 56.048 0.209 0.000 1.422 37 H CB 1.068 31.005 29.762 0.292 0.000 1.443 37 H HN 0.425 nan 8.280 nan 0.000 0.591 38 E N 2.205 122.515 120.200 0.184 0.000 2.277 38 E HA 0.376 4.727 4.350 0.001 0.000 0.266 38 E C -0.494 176.001 176.600 -0.175 0.000 0.901 38 E CA -0.788 55.637 56.400 0.042 0.000 0.782 38 E CB 2.739 32.434 29.700 -0.008 0.000 1.228 38 E HN 0.350 nan 8.360 nan 0.000 0.424 39 I N 1.620 121.997 120.570 -0.322 0.000 2.498 39 I HA 0.282 4.453 4.170 0.001 0.000 0.290 39 I C -0.376 175.589 176.117 -0.253 0.000 1.032 39 I CA -0.552 60.477 61.300 -0.451 0.000 1.073 39 I CB 1.789 39.221 38.000 -0.946 0.000 1.251 39 I HN 0.348 nan 8.210 nan 0.000 0.426 40 Q N 3.676 123.353 119.800 -0.206 0.000 2.310 40 Q HA 0.379 4.719 4.340 0.001 0.000 0.270 40 Q C -1.345 174.651 176.000 -0.005 0.000 1.025 40 Q CA -0.663 55.082 55.803 -0.097 0.000 0.772 40 Q CB 2.825 31.441 28.738 -0.204 0.000 1.253 40 Q HN 0.379 nan 8.270 nan 0.000 0.450 41 D N 3.594 124.050 120.400 0.094 0.000 2.481 41 D HA 0.510 5.150 4.640 0.001 0.000 0.246 41 D C -1.331 175.041 176.300 0.120 0.000 1.109 41 D CA -0.225 53.903 54.000 0.213 0.000 0.845 41 D CB 0.876 41.994 40.800 0.531 0.000 1.160 41 D HN 0.443 nan 8.370 nan 0.000 0.534 42 L N 2.711 123.986 121.223 0.087 0.000 2.350 42 L HA 0.536 4.877 4.340 0.001 0.000 0.260 42 L C 0.017 176.912 176.870 0.043 0.000 1.015 42 L CA -1.002 53.793 54.840 -0.075 0.000 0.821 42 L CB 2.399 44.386 42.059 -0.119 0.000 1.370 42 L HN 0.281 nan 8.230 nan 0.000 0.416 43 N N 0.674 119.337 118.700 -0.061 0.000 2.573 43 N HA 0.465 5.205 4.740 0.001 0.000 0.262 43 N C -1.673 173.817 175.510 -0.034 0.000 1.029 43 N CA -0.314 52.768 53.050 0.054 0.000 0.882 43 N CB 1.630 40.214 38.487 0.162 0.000 1.204 43 N HN 0.248 nan 8.380 nan 0.000 0.519 44 V N 2.242 122.143 119.914 -0.021 0.000 2.472 44 V HA 0.462 4.582 4.120 0.001 0.000 0.290 44 V C 0.256 176.328 176.094 -0.037 0.000 1.037 44 V CA -0.268 62.016 62.300 -0.027 0.000 0.908 44 V CB 1.611 33.434 31.823 -0.001 0.000 0.985 44 V HN 0.530 nan 8.190 nan 0.000 0.454 45 T N 3.123 117.650 114.554 -0.044 0.000 2.848 45 T HA 0.475 4.825 4.350 0.001 0.000 0.285 45 T C -0.449 174.183 174.700 -0.113 0.000 0.995 45 T CA -0.385 61.664 62.100 -0.086 0.000 0.970 45 T CB 1.526 70.333 68.868 -0.101 0.000 0.976 45 T HN 0.712 nan 8.240 nan 0.000 0.441 46 S N 3.331 118.920 115.700 -0.185 0.000 2.519 46 S HA 0.592 5.062 4.470 0.001 0.000 0.309 46 S C -1.256 173.010 174.600 -0.556 0.000 1.100 46 S CA -0.594 57.414 58.200 -0.320 0.000 1.059 46 S CB 0.910 64.050 63.200 -0.100 0.000 1.008 46 S HN 0.681 nan 8.310 nan 0.000 0.478 47 Q N 3.508 122.793 119.800 -0.859 0.000 2.289 47 Q HA 0.508 4.849 4.340 0.001 0.000 0.270 47 Q C -1.293 174.195 176.000 -0.853 0.000 1.038 47 Q CA -0.614 54.735 55.803 -0.756 0.000 0.812 47 Q CB 2.107 30.530 28.738 -0.525 0.000 1.300 47 Q HN 0.658 nan 8.270 nan 0.000 0.427 48 L N 1.855 122.660 121.223 -0.696 0.000 2.344 48 L HA 0.671 5.012 4.340 0.001 0.000 0.272 48 L C -0.159 176.738 176.870 0.045 0.000 1.035 48 L CA -0.812 53.829 54.840 -0.332 0.000 0.807 48 L CB 1.256 43.188 42.059 -0.212 0.000 1.237 48 L HN 0.426 nan 8.230 nan 0.000 0.442 49 R N 0.423 121.049 120.500 0.209 0.000 2.686 49 R HA 0.817 5.157 4.340 0.001 0.000 0.283 49 R C -0.332 176.088 176.300 0.200 0.000 0.978 49 R CA -0.522 55.753 56.100 0.292 0.000 0.897 49 R CB 2.313 32.663 30.300 0.085 0.000 1.192 49 R HN 0.886 nan 8.270 nan 0.000 0.457 50 G N 0.856 109.654 108.800 -0.004 0.000 2.455 50 G HA2 -0.063 3.898 3.960 0.001 0.000 0.223 50 G HA3 -0.063 3.898 3.960 0.001 0.000 0.223 50 G C -1.757 172.860 174.900 -0.472 0.000 1.226 50 G CA -0.707 44.221 45.100 -0.286 0.000 0.948 50 G HN 0.509 nan 8.290 nan 0.000 0.478 51 D N 0.368 120.471 120.400 -0.495 0.000 2.441 51 D HA 0.562 5.202 4.640 0.001 0.000 0.221 51 D C -0.138 175.966 176.300 -0.327 0.000 1.156 51 D CA -0.395 53.446 54.000 -0.266 0.000 0.896 51 D CB -0.371 40.412 40.800 -0.028 0.000 1.028 51 D HN 0.220 nan 8.370 nan 0.000 0.509 52 F N 1.834 121.891 119.950 0.179 0.000 2.764 52 F HA 0.189 4.716 4.527 0.001 0.000 0.310 52 F C 1.796 177.697 175.800 0.169 0.000 1.124 52 F CA -0.607 57.492 58.000 0.164 0.000 1.252 52 F CB 0.573 39.699 39.000 0.211 0.000 1.010 52 F HN 0.263 nan 8.300 nan 0.000 0.518 53 E N 1.960 122.262 120.200 0.171 0.000 2.049 53 E HA -0.237 4.113 4.350 0.001 0.000 0.198 53 E C 2.293 178.946 176.600 0.088 0.000 1.007 53 E CA 1.969 58.425 56.400 0.094 0.000 0.809 53 E CB -0.092 29.624 29.700 0.027 0.000 0.749 53 E HN 0.326 nan 8.360 nan 0.000 0.450 54 A N 0.619 123.447 122.820 0.012 0.000 1.933 54 A HA -0.014 4.306 4.320 0.001 0.000 0.218 54 A C 2.435 179.989 177.584 -0.050 0.000 1.175 54 A CA 1.966 53.970 52.037 -0.055 0.000 0.628 54 A CB -0.989 17.912 19.000 -0.166 0.000 0.814 54 A HN 0.414 nan 8.150 nan 0.000 0.444 55 A N -0.699 122.103 122.820 -0.030 0.000 1.940 55 A HA -0.167 4.153 4.320 0.001 0.000 0.219 55 A C 1.952 179.435 177.584 -0.168 0.000 1.176 55 A CA 2.035 53.993 52.037 -0.131 0.000 0.631 55 A CB -0.751 18.137 19.000 -0.187 0.000 0.814 55 A HN 0.680 nan 8.150 nan 0.000 0.446 56 H N -0.663 118.369 119.070 -0.063 0.000 2.355 56 H HA -0.016 4.540 4.556 0.001 0.000 0.303 56 H C 2.605 177.903 175.328 -0.050 0.000 1.061 56 H CA 2.001 58.015 56.048 -0.056 0.000 1.368 56 H CB -0.318 29.428 29.762 -0.027 0.000 1.412 56 H HN 0.633 nan 8.280 nan 0.000 0.523 57 T N -2.545 112.061 114.554 0.087 0.000 2.985 57 T HA 0.167 4.518 4.350 0.001 0.000 0.266 57 T C 1.799 176.493 174.700 -0.011 0.000 1.076 57 T CA 0.828 62.945 62.100 0.027 0.000 1.135 57 T CB 0.038 68.916 68.868 0.016 0.000 0.890 57 T HN 0.313 nan 8.240 nan 0.000 0.480 58 A N -0.070 122.731 122.820 -0.032 0.000 2.551 58 A HA 0.701 5.021 4.320 0.001 0.000 0.252 58 A C 1.686 179.228 177.584 -0.071 0.000 1.199 58 A CA 0.414 52.421 52.037 -0.050 0.000 0.972 58 A CB -0.179 18.788 19.000 -0.056 0.000 1.153 58 A HN 1.296 nan 8.150 nan 0.000 0.559 59 G N 0.610 109.356 108.800 -0.090 0.000 2.176 59 G HA2 -0.245 3.715 3.960 0.001 0.000 0.252 59 G HA3 -0.245 3.715 3.960 0.001 0.000 0.252 59 G C -0.217 174.609 174.900 -0.124 0.000 1.024 59 G CA 0.417 45.447 45.100 -0.116 0.000 0.755 59 G HN 0.671 nan 8.290 nan 0.000 0.507 60 D N 0.116 120.436 120.400 -0.133 0.000 2.339 60 D HA 0.309 4.950 4.640 0.001 0.000 0.241 60 D C 1.060 177.247 176.300 -0.188 0.000 1.183 60 D CA -0.740 53.169 54.000 -0.152 0.000 0.859 60 D CB 0.151 40.852 40.800 -0.165 0.000 1.067 60 D HN 0.094 nan 8.370 nan 0.000 0.484 61 N N 3.126 121.724 118.700 -0.170 0.000 2.313 61 N HA 0.061 4.801 4.740 0.001 0.000 0.207 61 N C 1.225 176.633 175.510 -0.170 0.000 1.141 61 N CA 0.046 52.991 53.050 -0.174 0.000 0.830 61 N CB 0.716 39.117 38.487 -0.144 0.000 1.008 61 N HN 0.499 nan 8.380 nan 0.000 0.481 62 A N 0.453 123.136 122.820 -0.228 0.000 1.986 62 A HA -0.192 4.129 4.320 0.001 0.000 0.220 62 A C 1.432 178.833 177.584 -0.305 0.000 1.171 62 A CA 1.418 53.313 52.037 -0.237 0.000 0.640 62 A CB -0.415 18.407 19.000 -0.296 0.000 0.811 62 A HN 0.267 nan 8.150 nan 0.000 0.451 63 H N -1.422 117.316 119.070 -0.553 0.000 2.553 63 H HA 0.230 4.787 4.556 0.001 0.000 0.265 63 H C 0.138 175.404 175.328 -0.104 0.000 0.964 63 H CA -0.155 55.335 56.048 -0.931 0.000 1.156 63 H CB -0.231 29.000 29.762 -0.884 0.000 1.411 63 H HN 0.171 nan 8.280 nan 0.000 0.558 64 V N 2.712 122.634 119.914 0.013 0.000 2.326 64 V HA 0.018 4.138 4.120 0.001 0.000 0.249 64 V C 0.426 176.565 176.094 0.074 0.000 1.114 64 V CA -0.390 61.883 62.300 -0.044 0.000 1.028 64 V CB -0.021 31.628 31.823 -0.290 0.000 1.170 64 V HN -0.040 nan 8.190 nan 0.000 0.494 65 V N 5.179 125.211 119.914 0.197 0.000 2.458 65 V HA 0.198 4.319 4.120 0.001 0.000 0.287 65 V C 1.203 177.366 176.094 0.115 0.000 1.009 65 V CA 0.024 62.361 62.300 0.063 0.000 1.091 65 V CB 0.494 32.219 31.823 -0.163 0.000 0.960 65 V HN 0.935 nan 8.190 nan 0.000 0.476 66 A N 4.575 127.444 122.820 0.081 0.000 2.565 66 A HA 0.193 4.513 4.320 0.001 0.000 0.237 66 A C 1.712 179.326 177.584 0.049 0.000 1.053 66 A CA 0.534 52.612 52.037 0.068 0.000 0.755 66 A CB 0.057 19.087 19.000 0.051 0.000 0.980 66 A HN 1.165 nan 8.150 nan 0.000 0.506 67 T N -0.342 114.240 114.554 0.046 0.000 2.881 67 T HA -0.194 4.156 4.350 0.001 0.000 0.270 67 T C 1.234 175.927 174.700 -0.012 0.000 1.068 67 T CA 1.918 64.000 62.100 -0.030 0.000 1.131 67 T CB -0.401 68.454 68.868 -0.022 0.000 0.871 67 T HN 0.724 nan 8.240 nan 0.000 0.479 68 D N 1.038 121.451 120.400 0.020 0.000 2.144 68 D HA -0.084 4.556 4.640 0.001 0.000 0.199 68 D C 2.154 178.490 176.300 0.060 0.000 0.984 68 D CA 1.455 55.479 54.000 0.040 0.000 0.834 68 D CB -0.413 40.412 40.800 0.041 0.000 0.955 68 D HN 0.397 nan 8.370 nan 0.000 0.465 69 T N -0.312 114.284 114.554 0.070 0.000 2.821 69 T HA -0.119 4.232 4.350 0.001 0.000 0.267 69 T C 1.839 176.618 174.700 0.132 0.000 1.046 69 T CA 0.934 63.101 62.100 0.113 0.000 1.139 69 T CB -0.164 68.793 68.868 0.149 0.000 0.871 69 T HN 0.277 nan 8.240 nan 0.000 0.454 70 Q N 0.622 120.462 119.800 0.067 0.000 2.124 70 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 70 Q C 2.396 178.418 176.000 0.036 0.000 0.977 70 Q CA 1.090 56.920 55.803 0.046 0.000 0.850 70 Q CB -0.130 28.460 28.738 -0.248 0.000 0.901 70 Q HN 0.421 nan 8.270 nan 0.000 0.429 71 K N 0.800 121.206 120.400 0.010 0.000 2.026 71 K HA -0.175 4.145 4.320 0.001 0.000 0.208 71 K C 1.616 178.252 176.600 0.060 0.000 1.048 71 K CA 1.381 57.672 56.287 0.008 0.000 0.929 71 K CB 0.040 32.582 32.500 0.070 0.000 0.713 71 K HN 0.126 nan 8.250 nan 0.000 0.439 72 N N 0.407 119.178 118.700 0.118 0.000 2.149 72 N HA -0.123 4.618 4.740 0.001 0.000 0.188 72 N C 1.655 177.200 175.510 0.059 0.000 1.019 72 N CA 1.783 54.925 53.050 0.152 0.000 0.857 72 N CB -0.697 37.859 38.487 0.115 0.000 0.997 72 N HN 0.274 nan 8.380 nan 0.000 0.426 73 T N 0.762 115.285 114.554 -0.052 0.000 2.788 73 T HA -0.035 4.316 4.350 0.001 0.000 0.268 73 T C 2.173 176.605 174.700 -0.447 0.000 1.044 73 T CA 0.663 62.551 62.100 -0.353 0.000 1.139 73 T CB -0.287 68.327 68.868 -0.423 0.000 0.867 73 T HN -0.021 nan 8.240 nan 0.000 0.454 74 V N 0.418 120.180 119.914 -0.253 0.000 2.287 74 V HA -0.194 3.926 4.120 0.001 0.000 0.248 74 V C 2.158 178.240 176.094 -0.019 0.000 1.053 74 V CA 1.653 63.835 62.300 -0.196 0.000 1.027 74 V CB -0.735 30.924 31.823 -0.273 0.000 0.646 74 V HN 0.474 nan 8.190 nan 0.000 0.447 75 Y N 0.449 120.804 120.300 0.091 0.000 2.242 75 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 75 Y C 2.495 178.475 175.900 0.133 0.000 1.137 75 Y CA 0.984 59.150 58.100 0.110 0.000 1.181 75 Y CB -1.081 37.418 38.460 0.065 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.315 122.654 122.820 0.248 0.000 1.902 76 A HA -0.165 4.155 4.320 0.001 0.000 0.217 76 A C 2.162 179.966 177.584 0.366 0.000 1.181 76 A CA 1.364 53.544 52.037 0.237 0.000 0.623 76 A CB -1.319 17.783 19.000 0.169 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.159 119.828 119.950 0.062 0.000 2.234 77 F HA -0.119 4.408 4.527 0.001 0.000 0.299 77 F C 2.799 178.775 175.800 0.292 0.000 1.087 77 F CA 0.279 58.331 58.000 0.085 0.000 1.340 77 F CB -0.033 38.917 39.000 -0.083 0.000 1.031 77 F HN 0.323 nan 8.300 nan 0.000 0.500 78 A N 0.396 123.538 122.820 0.536 0.000 2.019 78 A HA -0.251 4.070 4.320 0.001 0.000 0.219 78 A C 1.970 179.723 177.584 0.281 0.000 1.164 78 A CA 1.599 53.851 52.037 0.358 0.000 0.644 78 A CB -0.654 18.468 19.000 0.203 0.000 0.805 78 A HN 0.272 nan 8.150 nan 0.000 0.449 79 R N 0.782 121.419 120.500 0.228 0.000 2.127 79 R HA -0.127 4.213 4.340 0.001 0.000 0.238 79 R C 0.879 177.238 176.300 0.098 0.000 1.134 79 R CA 1.973 58.154 56.100 0.135 0.000 0.975 79 R CB -0.541 29.828 30.300 0.115 0.000 0.865 79 R HN 0.489 nan 8.270 nan 0.000 0.447 80 D N -0.271 120.201 120.400 0.120 0.000 2.347 80 D HA 0.118 4.758 4.640 0.001 0.000 0.215 80 D C 0.644 176.990 176.300 0.078 0.000 0.976 80 D CA 1.261 55.299 54.000 0.064 0.000 0.884 80 D CB 0.011 40.819 40.800 0.013 0.000 0.915 80 D HN 0.443 nan 8.370 nan 0.000 0.526 81 G N 1.086 109.975 108.800 0.149 0.000 2.758 81 G HA2 -0.036 3.924 3.960 0.001 0.000 0.686 81 G HA3 -0.036 3.924 3.960 0.001 0.000 0.686 81 G C -0.670 174.367 174.900 0.228 0.000 1.389 81 G CA -0.470 44.664 45.100 0.057 0.000 0.845 81 G HN 0.209 nan 8.290 nan 0.000 0.572 82 F N -2.400 117.528 119.950 -0.036 0.000 2.628 82 F HA 0.829 5.357 4.527 0.001 0.000 0.309 82 F C 0.731 176.525 175.800 -0.009 0.000 1.108 82 F CA -0.505 57.499 58.000 0.006 0.000 0.971 82 F CB 0.845 39.876 39.000 0.052 0.000 1.279 82 F HN 1.199 nan 8.300 nan 0.000 0.441 83 A N 1.107 123.994 122.820 0.112 0.000 1.897 83 A HA 0.319 4.639 4.320 0.001 0.000 0.215 83 A C 0.991 178.633 177.584 0.096 0.000 1.181 83 A CA 1.862 53.929 52.037 0.050 0.000 0.620 83 A CB -0.708 18.341 19.000 0.082 0.000 0.821 83 A HN 1.138 nan 8.150 nan 0.000 0.443 84 T N -6.468 108.215 114.554 0.215 0.000 2.841 84 T HA 0.443 4.794 4.350 0.001 0.000 0.296 84 T C 0.632 175.485 174.700 0.255 0.000 1.166 84 T CA 0.266 62.489 62.100 0.205 0.000 1.007 84 T CB 1.132 70.119 68.868 0.199 0.000 1.253 84 T HN -0.055 nan 8.240 nan 0.000 0.511 85 T N 0.852 115.480 114.554 0.123 0.000 2.746 85 T HA -0.053 4.298 4.350 0.001 0.000 0.267 85 T C 1.627 176.288 174.700 -0.064 0.000 1.039 85 T CA 1.894 64.015 62.100 0.035 0.000 1.142 85 T CB -0.416 68.410 68.868 -0.070 0.000 0.866 85 T HN 0.764 nan 8.240 nan 0.000 0.444 86 E N 1.036 121.091 120.200 -0.243 0.000 2.077 86 E HA -0.129 4.221 4.350 0.001 0.000 0.193 86 E C 2.175 178.594 176.600 -0.302 0.000 0.989 86 E CA 1.001 57.106 56.400 -0.492 0.000 0.800 86 E CB -0.148 28.700 29.700 -1.420 0.000 0.746 86 E HN 0.583 nan 8.360 nan 0.000 0.452 87 E N -0.397 119.730 120.200 -0.122 0.000 2.077 87 E HA -0.209 4.141 4.350 0.001 0.000 0.193 87 E C 1.771 178.387 176.600 0.027 0.000 0.989 87 E CA 0.789 57.201 56.400 0.021 0.000 0.800 87 E CB -0.139 29.647 29.700 0.143 0.000 0.746 87 E HN 0.253 nan 8.360 nan 0.000 0.452 88 F N 1.418 121.286 119.950 -0.136 0.000 2.102 88 F HA -0.160 4.368 4.527 0.001 0.000 0.298 88 F C 1.929 177.587 175.800 -0.235 0.000 1.105 88 F CA 1.337 59.174 58.000 -0.271 0.000 1.239 88 F CB -0.265 38.333 39.000 -0.670 0.000 0.991 88 F HN 0.006 nan 8.300 nan 0.000 0.474 89 L N -0.560 120.534 121.223 -0.215 0.000 2.046 89 L HA -0.238 4.103 4.340 0.001 0.000 0.208 89 L C 2.523 179.187 176.870 -0.343 0.000 1.077 89 L CA 1.089 55.760 54.840 -0.282 0.000 0.747 89 L CB -0.875 41.108 42.059 -0.127 0.000 0.896 89 L HN 0.198 nan 8.230 nan 0.000 0.432 90 L N -0.397 120.680 121.223 -0.243 0.000 2.042 90 L HA -0.248 4.092 4.340 0.001 0.000 0.210 90 L C 2.893 179.602 176.870 -0.268 0.000 1.076 90 L CA 1.352 56.061 54.840 -0.217 0.000 0.749 90 L CB -0.508 41.482 42.059 -0.116 0.000 0.893 90 L HN 0.262 nan 8.230 nan 0.000 0.432 91 R N 0.407 120.755 120.500 -0.253 0.000 2.073 91 R HA -0.169 4.171 4.340 0.001 0.000 0.234 91 R C 2.357 178.516 176.300 -0.235 0.000 1.134 91 R CA 1.394 57.353 56.100 -0.235 0.000 0.952 91 R CB -0.224 29.934 30.300 -0.237 0.000 0.850 91 R HN 0.293 nan 8.270 nan 0.000 0.433 92 L N -0.394 120.588 121.223 -0.401 0.000 2.017 92 L HA -0.116 4.224 4.340 0.001 0.000 0.208 92 L C 2.615 179.057 176.870 -0.714 0.000 1.073 92 L CA 1.563 56.102 54.840 -0.502 0.000 0.745 92 L CB -0.843 40.839 42.059 -0.627 0.000 0.894 92 L HN 0.461 nan 8.230 nan 0.000 0.432 93 G N 0.018 108.128 108.800 -1.150 0.000 2.446 93 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 93 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 93 G C 1.663 176.191 174.900 -0.620 0.000 1.168 93 G CA 0.747 44.912 45.100 -1.558 0.000 0.771 93 G HN 0.313 nan 8.290 nan 0.000 0.551 94 K N -0.483 119.693 120.400 -0.374 0.000 2.097 94 K HA -0.108 4.212 4.320 0.001 0.000 0.206 94 K C 2.210 178.707 176.600 -0.172 0.000 1.049 94 K CA 1.317 57.482 56.287 -0.205 0.000 0.933 94 K CB -0.287 32.117 32.500 -0.160 0.000 0.717 94 K HN 0.525 nan 8.250 nan 0.000 0.442 95 H N 0.207 119.106 119.070 -0.284 0.000 2.290 95 H HA -0.138 4.418 4.556 0.001 0.000 0.298 95 H C 1.640 176.779 175.328 -0.314 0.000 1.087 95 H CA 1.982 57.843 56.048 -0.312 0.000 1.291 95 H CB -0.166 29.385 29.762 -0.352 0.000 1.369 95 H HN 0.080 nan 8.280 nan 0.000 0.492 96 F N 0.397 120.277 119.950 -0.116 0.000 2.163 96 F HA -0.111 4.417 4.527 0.001 0.000 0.297 96 F C 2.936 178.774 175.800 0.063 0.000 1.094 96 F CA 1.620 59.654 58.000 0.056 0.000 1.290 96 F CB -1.030 38.153 39.000 0.305 0.000 1.017 96 F HN 0.402 nan 8.300 nan 0.000 0.483 97 T N -2.264 112.393 114.554 0.171 0.000 2.777 97 T HA -0.145 4.205 4.350 0.001 0.000 0.266 97 T C 1.711 176.380 174.700 -0.052 0.000 1.040 97 T CA 1.477 63.635 62.100 0.096 0.000 1.141 97 T CB -0.485 68.436 68.868 0.089 0.000 0.868 97 T HN 0.323 nan 8.240 nan 0.000 0.444 98 E N 0.927 121.047 120.200 -0.134 0.000 2.230 98 E HA 0.115 4.466 4.350 0.001 0.000 0.192 98 E C 2.419 178.825 176.600 -0.324 0.000 0.987 98 E CA 0.486 56.770 56.400 -0.194 0.000 0.841 98 E CB -0.298 29.298 29.700 -0.174 0.000 0.783 98 E HN 0.684 nan 8.360 nan 0.000 0.481 99 G N 0.319 108.825 108.800 -0.490 0.000 2.572 99 G HA2 -0.067 3.893 3.960 0.001 0.000 0.216 99 G HA3 -0.067 3.893 3.960 0.001 0.000 0.216 99 G C 0.164 174.336 174.900 -1.213 0.000 1.133 99 G CA 0.175 44.752 45.100 -0.872 0.000 0.791 99 G HN 0.006 nan 8.290 nan 0.000 0.538 100 F N 0.265 119.943 119.950 -0.454 0.000 2.579 100 F HA 0.348 4.875 4.527 0.001 0.000 0.325 100 F C 0.276 175.605 175.800 -0.784 0.000 1.162 100 F CA -1.401 56.097 58.000 -0.836 0.000 0.946 100 F CB 1.819 40.178 39.000 -1.068 0.000 1.211 100 F HN -0.143 nan 8.300 nan 0.000 0.447 101 D N 1.862 121.934 120.400 -0.545 0.000 2.149 101 D HA -0.214 4.427 4.640 0.001 0.000 0.198 101 D C 1.832 178.016 176.300 -0.194 0.000 0.990 101 D CA 1.877 55.721 54.000 -0.260 0.000 0.839 101 D CB -0.143 40.605 40.800 -0.085 0.000 0.948 101 D HN 0.782 nan 8.370 nan 0.000 0.460 102 W N 1.023 122.253 121.300 -0.116 0.000 2.937 102 W HA 0.206 4.866 4.660 0.001 0.000 0.245 102 W C 0.227 176.615 176.519 -0.217 0.000 1.306 102 W CA -0.288 56.897 57.345 -0.267 0.000 1.470 102 W CB -0.540 28.526 29.460 -0.657 0.000 1.132 102 W HN -0.346 nan 8.180 nan 0.000 0.675 103 V N 3.384 123.126 119.914 -0.287 0.000 2.353 103 V HA 0.118 4.238 4.120 0.001 0.000 0.264 103 V C 1.271 177.365 176.094 -0.001 0.000 1.049 103 V CA 0.582 62.856 62.300 -0.043 0.000 0.896 103 V CB 0.597 32.465 31.823 0.074 0.000 1.025 103 V HN 0.321 nan 8.190 nan 0.000 0.475 104 T N 0.849 115.414 114.554 0.019 0.000 3.086 104 T HA 0.521 4.871 4.350 0.001 0.000 0.250 104 T C 0.734 175.483 174.700 0.082 0.000 1.074 104 T CA 0.464 62.582 62.100 0.030 0.000 0.988 104 T CB 0.507 69.378 68.868 0.005 0.000 0.988 104 T HN 0.966 nan 8.240 nan 0.000 0.530 105 G N -1.155 107.729 108.800 0.139 0.000 2.356 105 G HA2 0.583 4.543 3.960 0.001 0.000 0.281 105 G HA3 0.583 4.543 3.960 0.001 0.000 0.281 105 G C -0.503 174.494 174.900 0.160 0.000 1.246 105 G CA -0.107 45.109 45.100 0.194 0.000 0.889 105 G HN 1.042 nan 8.290 nan 0.000 0.486 106 G N -1.311 107.479 108.800 -0.017 0.000 2.343 106 G HA2 0.588 4.548 3.960 0.001 0.000 0.289 106 G HA3 0.588 4.548 3.960 0.001 0.000 0.289 106 G C -1.725 172.748 174.900 -0.711 0.000 1.295 106 G CA -0.061 44.712 45.100 -0.544 0.000 0.869 106 G HN 0.847 nan 8.290 nan 0.000 0.522 107 R N -0.244 119.613 120.500 -1.072 0.000 2.514 107 R HA 0.512 4.852 4.340 0.001 0.000 0.296 107 R C -1.611 174.192 176.300 -0.828 0.000 1.012 107 R CA -0.817 54.904 56.100 -0.632 0.000 0.897 107 R CB 1.194 31.278 30.300 -0.360 0.000 1.184 107 R HN 0.538 nan 8.270 nan 0.000 0.440 108 W N 3.634 124.870 121.300 -0.107 0.000 2.538 108 W HA 0.639 5.300 4.660 0.001 0.000 0.322 108 W C -0.654 175.788 176.519 -0.128 0.000 1.028 108 W CA -0.763 56.508 57.345 -0.122 0.000 1.228 108 W CB 2.147 31.540 29.460 -0.113 0.000 1.356 108 W HN 0.617 nan 8.180 nan 0.000 0.452 109 A N 2.177 125.007 122.820 0.017 0.000 2.430 109 A HA 1.027 5.348 4.320 0.001 0.000 0.300 109 A C -1.303 176.251 177.584 -0.049 0.000 1.124 109 A CA -0.624 51.390 52.037 -0.039 0.000 0.766 109 A CB 1.924 20.876 19.000 -0.081 0.000 1.328 109 A HN 0.757 nan 8.150 nan 0.000 0.424 110 A N 0.319 123.084 122.820 -0.092 0.000 2.589 110 A HA 0.684 5.005 4.320 0.001 0.000 0.296 110 A C -1.269 176.191 177.584 -0.208 0.000 1.062 110 A CA -0.461 51.500 52.037 -0.127 0.000 0.686 110 A CB 1.157 20.094 19.000 -0.105 0.000 1.282 110 A HN 0.784 nan 8.150 nan 0.000 0.404 111 Q N 0.690 120.307 119.800 -0.305 0.000 2.312 111 Q HA 0.534 4.874 4.340 0.001 0.000 0.263 111 Q C -0.804 174.720 176.000 -0.795 0.000 0.995 111 Q CA -0.474 55.033 55.803 -0.493 0.000 0.853 111 Q CB 2.440 30.882 28.738 -0.494 0.000 1.300 111 Q HN 0.714 nan 8.270 nan 0.000 0.448 112 Q N 2.717 122.036 119.800 -0.801 0.000 2.316 112 Q HA 0.447 4.787 4.340 0.001 0.000 0.264 112 Q C -1.572 173.801 176.000 -1.046 0.000 0.987 112 Q CA -0.469 54.839 55.803 -0.825 0.000 0.852 112 Q CB 0.956 29.326 28.738 -0.613 0.000 1.287 112 Q HN 0.519 nan 8.270 nan 0.000 0.448 113 F N 3.089 122.795 119.950 -0.407 0.000 2.436 113 F HA 0.459 4.987 4.527 0.001 0.000 0.340 113 F C -0.422 175.131 175.800 -0.413 0.000 1.113 113 F CA -0.872 56.890 58.000 -0.395 0.000 1.022 113 F CB 0.964 39.853 39.000 -0.183 0.000 1.128 113 F HN 0.439 nan 8.300 nan 0.000 0.466 114 F N 0.967 120.974 119.950 0.094 0.000 2.379 114 F HA 0.429 4.957 4.527 0.001 0.000 0.332 114 F C -0.636 175.119 175.800 -0.074 0.000 1.096 114 F CA -0.737 57.309 58.000 0.076 0.000 1.105 114 F CB 0.924 39.968 39.000 0.072 0.000 1.189 114 F HN 0.366 nan 8.300 nan 0.000 0.515 115 W N 1.434 122.901 121.300 0.277 0.000 2.915 115 W HA 0.423 5.083 4.660 0.001 0.000 0.337 115 W C -1.100 175.567 176.519 0.246 0.000 1.102 115 W CA -0.580 56.886 57.345 0.201 0.000 1.224 115 W CB 1.492 30.993 29.460 0.068 0.000 1.416 115 W HN 0.281 nan 8.180 nan 0.000 0.503 116 D N 1.553 122.244 120.400 0.486 0.000 2.342 116 D HA 0.399 5.039 4.640 0.001 0.000 0.243 116 D C -0.130 176.422 176.300 0.421 0.000 1.019 116 D CA -0.878 53.342 54.000 0.366 0.000 0.864 116 D CB 1.674 42.601 40.800 0.212 0.000 1.315 116 D HN 0.139 nan 8.370 nan 0.000 0.468 117 R N 0.654 121.328 120.500 0.289 0.000 2.582 117 R HA 0.385 4.726 4.340 0.001 0.000 0.271 117 R C 0.167 176.487 176.300 0.034 0.000 1.078 117 R CA -0.364 55.777 56.100 0.069 0.000 1.127 117 R CB 0.869 31.154 30.300 -0.025 0.000 1.038 117 R HN 0.331 nan 8.270 nan 0.000 0.500 118 I N 3.309 123.845 120.570 -0.056 0.000 2.308 118 I HA 0.007 4.177 4.170 0.001 0.000 0.293 118 I C -0.139 175.969 176.117 -0.014 0.000 1.078 118 I CA -0.081 61.207 61.300 -0.020 0.000 1.292 118 I CB 0.388 38.351 38.000 -0.062 0.000 1.423 118 I HN 0.702 nan 8.210 nan 0.000 0.493 119 N N 4.342 123.045 118.700 0.005 0.000 2.727 119 N HA -0.256 4.485 4.740 0.001 0.000 0.249 119 N C 0.240 175.743 175.510 -0.011 0.000 1.048 119 N CA 1.157 54.208 53.050 0.002 0.000 0.714 119 N CB -1.057 37.432 38.487 0.002 0.000 0.959 119 N HN 0.814 nan 8.380 nan 0.000 0.544 120 D N -2.099 118.294 120.400 -0.012 0.000 2.911 120 D HA -0.292 4.349 4.640 0.001 0.000 0.227 120 D C -0.157 176.097 176.300 -0.077 0.000 1.164 120 D CA 1.205 55.187 54.000 -0.030 0.000 0.782 120 D CB -0.776 40.009 40.800 -0.025 0.000 1.094 120 D HN 0.669 nan 8.370 nan 0.000 0.425 121 H N 0.242 119.185 119.070 -0.212 0.000 2.871 121 H HA 0.018 4.574 4.556 0.001 0.000 0.355 121 H C 0.984 176.090 175.328 -0.370 0.000 1.092 121 H CA 0.930 56.796 56.048 -0.303 0.000 1.420 121 H CB 0.946 30.484 29.762 -0.373 0.000 1.400 121 H HN 0.093 nan 8.280 nan 0.000 0.604 122 D N 0.953 121.094 120.400 -0.433 0.000 2.144 122 D HA -0.135 4.506 4.640 0.001 0.000 0.200 122 D C 1.020 177.272 176.300 -0.079 0.000 0.978 122 D CA 1.511 55.389 54.000 -0.203 0.000 0.833 122 D CB 0.065 40.750 40.800 -0.192 0.000 0.961 122 D HN 0.729 nan 8.370 nan 0.000 0.470 123 H N -2.405 116.687 119.070 0.036 0.000 2.907 123 H HA 0.690 5.246 4.556 0.001 0.000 0.233 123 H C -0.888 174.257 175.328 -0.305 0.000 1.285 123 H CA -0.512 55.458 56.048 -0.130 0.000 0.981 123 H CB -0.203 29.427 29.762 -0.220 0.000 2.255 123 H HN -0.061 nan 8.280 nan 0.000 0.601 124 A N 1.282 123.588 122.820 -0.856 0.000 2.359 124 A HA 0.644 4.964 4.320 0.001 0.000 0.303 124 A C -1.671 175.469 177.584 -0.741 0.000 1.066 124 A CA -0.492 51.143 52.037 -0.671 0.000 0.730 124 A CB 1.303 19.759 19.000 -0.907 0.000 1.211 124 A HN 0.195 nan 8.150 nan 0.000 0.439 125 F N 0.584 120.547 119.950 0.022 0.000 2.650 125 F HA 0.783 5.310 4.527 0.001 0.000 0.320 125 F C 0.560 176.581 175.800 0.368 0.000 1.091 125 F CA -0.632 57.484 58.000 0.193 0.000 0.962 125 F CB 2.295 41.428 39.000 0.221 0.000 1.363 125 F HN 0.590 nan 8.300 nan 0.000 0.482 126 S N 0.741 116.821 115.700 0.633 0.000 2.536 126 S HA 0.644 5.114 4.470 0.001 0.000 0.287 126 S C -0.969 173.755 174.600 0.207 0.000 1.101 126 S CA -1.089 57.353 58.200 0.404 0.000 0.950 126 S CB 2.018 65.331 63.200 0.188 0.000 1.056 126 S HN 0.520 nan 8.310 nan 0.000 0.481 127 R N 2.178 122.496 120.500 -0.304 0.000 2.537 127 R HA 0.232 4.572 4.340 0.001 0.000 0.280 127 R C -0.344 175.795 176.300 -0.269 0.000 1.058 127 R CA -0.080 55.588 56.100 -0.720 0.000 1.057 127 R CB 0.014 29.778 30.300 -0.892 0.000 0.973 127 R HN 0.807 nan 8.270 nan 0.000 0.438 128 N N 2.614 121.209 118.700 -0.176 0.000 2.527 128 N HA 0.067 4.807 4.740 0.001 0.000 0.236 128 N C -0.300 175.209 175.510 -0.003 0.000 0.999 128 N CA -0.109 52.931 53.050 -0.017 0.000 0.935 128 N CB 0.588 39.125 38.487 0.084 0.000 1.132 128 N HN 0.352 nan 8.380 nan 0.000 0.511 129 K N 1.105 121.483 120.400 -0.038 0.000 2.417 129 K HA 0.150 4.471 4.320 0.001 0.000 0.196 129 K C 0.775 177.396 176.600 0.034 0.000 1.023 129 K CA -0.010 56.266 56.287 -0.018 0.000 1.122 129 K CB 0.389 32.846 32.500 -0.071 0.000 0.850 129 K HN 0.335 nan 8.250 nan 0.000 0.521 130 S N 1.536 117.266 115.700 0.050 0.000 2.555 130 S HA -0.091 4.380 4.470 0.001 0.000 0.230 130 S C 0.257 174.903 174.600 0.077 0.000 0.978 130 S CA 0.651 58.878 58.200 0.044 0.000 0.934 130 S CB -0.284 62.930 63.200 0.024 0.000 0.766 130 S HN 0.526 nan 8.310 nan 0.000 0.533 131 E N -1.343 118.949 120.200 0.154 0.000 2.409 131 E HA 0.525 4.875 4.350 0.001 0.000 0.280 131 E C -1.927 174.855 176.600 0.304 0.000 1.079 131 E CA -0.958 55.565 56.400 0.206 0.000 0.840 131 E CB 1.195 31.030 29.700 0.225 0.000 1.309 131 E HN -0.115 nan 8.360 nan 0.000 0.447 132 V N 0.964 121.034 119.914 0.259 0.000 2.638 132 V HA 0.504 4.625 4.120 0.001 0.000 0.306 132 V C -0.360 175.818 176.094 0.139 0.000 1.052 132 V CA -0.793 61.604 62.300 0.162 0.000 0.885 132 V CB 1.768 33.661 31.823 0.118 0.000 0.999 132 V HN 0.687 nan 8.190 nan 0.000 0.424 133 R N 2.520 122.995 120.500 -0.041 0.000 2.404 133 R HA 0.733 5.074 4.340 0.001 0.000 0.291 133 R C -0.242 175.940 176.300 -0.196 0.000 1.025 133 R CA -0.066 55.994 56.100 -0.067 0.000 0.991 133 R CB 1.494 31.582 30.300 -0.354 0.000 1.053 133 R HN 0.920 nan 8.270 nan 0.000 0.479 134 T N 0.050 114.525 114.554 -0.131 0.000 2.916 134 T HA 0.832 5.182 4.350 0.001 0.000 0.292 134 T C -1.012 173.570 174.700 -0.197 0.000 1.055 134 T CA -0.880 61.114 62.100 -0.176 0.000 1.009 134 T CB 2.010 70.797 68.868 -0.135 0.000 1.118 134 T HN 0.669 nan 8.240 nan 0.000 0.497 135 A N 1.147 123.854 122.820 -0.189 0.000 2.517 135 A HA 0.749 5.070 4.320 0.001 0.000 0.297 135 A C -1.329 176.163 177.584 -0.154 0.000 1.050 135 A CA -0.776 51.149 52.037 -0.186 0.000 0.694 135 A CB 1.786 20.677 19.000 -0.181 0.000 1.277 135 A HN 1.059 nan 8.150 nan 0.000 0.400 136 V N 2.183 122.003 119.914 -0.157 0.000 2.686 136 V HA 0.619 4.740 4.120 0.001 0.000 0.306 136 V C -1.100 174.942 176.094 -0.086 0.000 1.065 136 V CA -0.457 61.772 62.300 -0.118 0.000 0.894 136 V CB 1.624 33.353 31.823 -0.156 0.000 1.004 136 V HN 0.988 nan 8.190 nan 0.000 0.424 137 L N 3.712 124.940 121.223 0.009 0.000 2.333 137 L HA 0.764 5.105 4.340 0.001 0.000 0.280 137 L C -0.500 176.469 176.870 0.164 0.000 1.004 137 L CA 0.105 54.990 54.840 0.074 0.000 0.820 137 L CB 1.720 43.841 42.059 0.104 0.000 1.247 137 L HN 0.832 nan 8.230 nan 0.000 0.416 138 E N 4.773 125.040 120.200 0.112 0.000 2.234 138 E HA 0.585 4.935 4.350 0.001 0.000 0.266 138 E C -1.524 175.178 176.600 0.171 0.000 0.877 138 E CA -0.556 55.915 56.400 0.119 0.000 0.758 138 E CB 1.507 31.217 29.700 0.017 0.000 1.170 138 E HN 0.703 nan 8.360 nan 0.000 0.415 139 I N 2.654 123.373 120.570 0.249 0.000 2.474 139 I HA 0.322 4.492 4.170 0.001 0.000 0.294 139 I C -0.528 175.673 176.117 0.140 0.000 1.005 139 I CA -0.711 60.715 61.300 0.210 0.000 1.113 139 I CB 2.134 40.309 38.000 0.291 0.000 1.289 139 I HN 0.336 nan 8.210 nan 0.000 0.436 140 S N 4.197 119.950 115.700 0.088 0.000 2.721 140 S HA 0.648 5.118 4.470 0.001 0.000 0.264 140 S C 0.167 174.791 174.600 0.041 0.000 1.161 140 S CA 0.291 58.522 58.200 0.052 0.000 1.113 140 S CB 0.588 63.800 63.200 0.020 0.000 1.079 140 S HN 1.150 nan 8.310 nan 0.000 0.479 141 G N 4.104 112.929 108.800 0.041 0.000 2.596 141 G HA2 -0.343 3.618 3.960 0.001 0.000 0.304 141 G HA3 -0.343 3.618 3.960 0.001 0.000 0.304 141 G C 1.064 175.979 174.900 0.026 0.000 1.189 141 G CA 0.899 46.014 45.100 0.025 0.000 0.986 141 G HN 1.819 nan 8.290 nan 0.000 0.548 142 S N 0.478 116.190 115.700 0.019 0.000 2.575 142 S HA 0.384 4.855 4.470 0.001 0.000 0.215 142 S C 0.632 175.248 174.600 0.028 0.000 0.966 142 S CA 1.245 59.456 58.200 0.017 0.000 0.911 142 S CB 0.474 63.680 63.200 0.010 0.000 0.780 142 S HN 0.890 nan 8.310 nan 0.000 0.514 143 E N 1.540 121.762 120.200 0.037 0.000 2.222 143 E HA 0.442 4.792 4.350 0.001 0.000 0.272 143 E C -0.721 175.920 176.600 0.069 0.000 0.982 143 E CA -0.715 55.716 56.400 0.051 0.000 0.842 143 E CB 0.938 30.667 29.700 0.048 0.000 1.144 143 E HN 0.566 nan 8.360 nan 0.000 0.397 144 Q N 1.389 121.239 119.800 0.084 0.000 2.391 144 Q HA 0.734 5.075 4.340 0.001 0.000 0.279 144 Q C -2.039 174.024 176.000 0.107 0.000 1.028 144 Q CA -1.151 54.709 55.803 0.095 0.000 0.836 144 Q CB 1.880 30.662 28.738 0.072 0.000 1.414 144 Q HN 0.466 nan 8.270 nan 0.000 0.397 145 A N 2.412 125.292 122.820 0.100 0.000 2.515 145 A HA 0.803 5.124 4.320 0.001 0.000 0.298 145 A C -1.387 176.202 177.584 0.007 0.000 1.059 145 A CA -0.781 51.288 52.037 0.053 0.000 0.698 145 A CB 1.568 20.585 19.000 0.028 0.000 1.289 145 A HN 0.706 nan 8.150 nan 0.000 0.404 146 I N 1.426 122.012 120.570 0.025 0.000 2.509 146 I HA 0.504 4.675 4.170 0.001 0.000 0.293 146 I C -0.987 175.088 176.117 -0.070 0.000 1.020 146 I CA -0.988 60.325 61.300 0.023 0.000 1.088 146 I CB 2.152 40.249 38.000 0.162 0.000 1.267 146 I HN 0.333 nan 8.210 nan 0.000 0.430 147 V N 5.257 125.037 119.914 -0.224 0.000 2.487 147 V HA 0.689 4.810 4.120 0.001 0.000 0.298 147 V C 0.116 175.949 176.094 -0.435 0.000 1.028 147 V CA -0.410 61.644 62.300 -0.410 0.000 0.860 147 V CB 1.638 33.140 31.823 -0.536 0.000 0.991 147 V HN 0.849 nan 8.190 nan 0.000 0.427 148 A N 3.545 125.913 122.820 -0.754 0.000 2.299 148 A HA 1.055 5.375 4.320 0.001 0.000 0.332 148 A C 0.213 176.987 177.584 -1.350 0.000 1.131 148 A CA 0.032 51.599 52.037 -0.784 0.000 0.844 148 A CB 1.823 20.558 19.000 -0.442 0.000 1.251 148 A HN 1.326 nan 8.150 nan 0.000 0.486 149 G N -1.178 107.086 108.800 -0.893 0.000 2.550 149 G HA2 0.545 4.505 3.960 0.001 0.000 0.293 149 G HA3 0.545 4.505 3.960 0.001 0.000 0.293 149 G C -1.724 173.172 174.900 -0.006 0.000 1.402 149 G CA -0.149 44.526 45.100 -0.709 0.000 0.784 149 G HN 1.206 nan 8.290 nan 0.000 0.482 150 I N -0.171 120.505 120.570 0.176 0.000 2.802 150 I HA 0.730 4.901 4.170 0.001 0.000 0.298 150 I C -1.159 175.056 176.117 0.164 0.000 1.176 150 I CA -0.827 60.654 61.300 0.302 0.000 1.025 150 I CB 2.283 40.509 38.000 0.376 0.000 1.243 150 I HN 0.905 nan 8.210 nan 0.000 0.424 151 E N 4.067 124.351 120.200 0.141 0.000 2.445 151 E HA 0.516 4.866 4.350 0.001 0.000 0.279 151 E C 0.044 176.688 176.600 0.074 0.000 1.018 151 E CA -0.522 55.925 56.400 0.079 0.000 0.816 151 E CB 1.628 31.359 29.700 0.052 0.000 1.356 151 E HN 0.963 nan 8.360 nan 0.000 0.462 152 G N 0.295 109.114 108.800 0.031 0.000 2.168 152 G HA2 -0.275 3.685 3.960 0.001 0.000 0.263 152 G HA3 -0.275 3.685 3.960 0.001 0.000 0.263 152 G C -0.228 174.677 174.900 0.008 0.000 0.977 152 G CA 0.526 45.638 45.100 0.019 0.000 0.659 152 G HN 0.447 nan 8.290 nan 0.000 0.533 153 L N 2.632 123.853 121.223 -0.002 0.000 2.282 153 L HA 0.652 4.992 4.340 0.001 0.000 0.287 153 L C 0.445 177.256 176.870 -0.098 0.000 1.075 153 L CA -0.296 54.525 54.840 -0.031 0.000 0.839 153 L CB 0.606 42.653 42.059 -0.021 0.000 1.219 153 L HN 0.075 nan 8.230 nan 0.000 0.434 154 T N 5.203 119.698 114.554 -0.098 0.000 2.780 154 T HA 0.572 4.923 4.350 0.001 0.000 0.294 154 T C -0.118 174.476 174.700 -0.176 0.000 0.949 154 T CA -0.225 61.793 62.100 -0.137 0.000 1.074 154 T CB 0.961 69.773 68.868 -0.094 0.000 0.910 154 T HN 0.528 nan 8.240 nan 0.000 0.501 155 V N 2.227 121.968 119.914 -0.288 0.000 3.001 155 V HA 0.920 5.040 4.120 0.001 0.000 0.314 155 V C -0.908 175.047 176.094 -0.232 0.000 1.099 155 V CA -1.194 60.899 62.300 -0.345 0.000 0.989 155 V CB 2.033 33.385 31.823 -0.785 0.000 1.040 155 V HN 0.845 nan 8.190 nan 0.000 0.434 156 L N 1.259 122.483 121.223 0.003 0.000 2.549 156 L HA 0.646 4.987 4.340 0.001 0.000 0.259 156 L C -1.197 175.762 176.870 0.148 0.000 0.934 156 L CA -0.520 54.359 54.840 0.065 0.000 0.865 156 L CB 2.209 44.188 42.059 -0.133 0.000 1.352 156 L HN 0.807 nan 8.230 nan 0.000 0.410 157 K N 2.248 122.685 120.400 0.061 0.000 2.358 157 K HA 0.312 4.633 4.320 0.001 0.000 0.260 157 K C 0.503 177.021 176.600 -0.135 0.000 0.956 157 K CA -0.185 56.059 56.287 -0.071 0.000 0.834 157 K CB 2.008 34.373 32.500 -0.225 0.000 1.102 157 K HN 0.755 nan 8.250 nan 0.000 0.431 158 S N 0.450 116.079 115.700 -0.118 0.000 2.561 158 S HA -0.024 4.446 4.470 0.001 0.000 0.225 158 S C 0.920 175.471 174.600 -0.082 0.000 0.977 158 S CA 0.378 58.493 58.200 -0.142 0.000 0.926 158 S CB 0.156 63.306 63.200 -0.083 0.000 0.769 158 S HN 0.639 nan 8.310 nan 0.000 0.533 159 T N -1.254 113.262 114.554 -0.063 0.000 2.693 159 T HA 0.512 4.862 4.350 0.001 0.000 0.304 159 T C 0.068 174.742 174.700 -0.044 0.000 1.471 159 T CA 0.291 62.379 62.100 -0.021 0.000 0.993 159 T CB 0.844 69.729 68.868 0.028 0.000 1.554 159 T HN 1.042 nan 8.240 nan 0.000 0.496 160 G N 0.989 109.790 108.800 0.001 0.000 2.149 160 G HA2 -0.069 3.891 3.960 0.001 0.000 0.235 160 G HA3 -0.069 3.891 3.960 0.001 0.000 0.235 160 G C 0.013 174.750 174.900 -0.272 0.000 1.018 160 G CA 0.763 45.854 45.100 -0.016 0.000 0.728 160 G HN 1.178 nan 8.290 nan 0.000 0.508 161 S N -0.639 114.940 115.700 -0.202 0.000 2.571 161 S HA 0.730 5.201 4.470 0.001 0.000 0.284 161 S C -0.449 174.095 174.600 -0.094 0.000 1.128 161 S CA -0.257 57.815 58.200 -0.214 0.000 0.970 161 S CB 1.681 64.790 63.200 -0.152 0.000 1.039 161 S HN 0.414 nan 8.310 nan 0.000 0.485 162 E N 1.895 122.048 120.200 -0.078 0.000 2.392 162 E HA 0.610 4.960 4.350 0.001 0.000 0.269 162 E C -1.887 174.791 176.600 0.130 0.000 0.924 162 E CA -0.817 55.625 56.400 0.071 0.000 0.784 162 E CB 2.056 31.829 29.700 0.121 0.000 1.292 162 E HN 0.437 nan 8.360 nan 0.000 0.447 163 F N 2.239 122.171 119.950 -0.030 0.000 3.152 163 F HA 0.280 4.807 4.527 0.001 0.000 0.367 163 F C -1.653 174.267 175.800 0.199 0.000 1.272 163 F CA -0.217 57.768 58.000 -0.025 0.000 1.172 163 F CB 0.625 39.638 39.000 0.022 0.000 1.552 163 F HN 0.638 nan 8.300 nan 0.000 0.616 164 H N 1.481 120.471 119.070 -0.135 0.000 2.960 164 H HA 0.714 5.270 4.556 0.001 0.000 0.323 164 H C 0.503 175.653 175.328 -0.297 0.000 1.326 164 H CA -1.330 54.602 56.048 -0.194 0.000 1.124 164 H CB 1.356 31.056 29.762 -0.102 0.000 1.853 164 H HN 0.775 nan 8.280 nan 0.000 0.536 165 G N -0.577 108.076 108.800 -0.246 0.000 2.143 165 G HA2 -0.260 3.701 3.960 0.001 0.000 0.249 165 G HA3 -0.260 3.701 3.960 0.001 0.000 0.249 165 G C -0.073 174.683 174.900 -0.239 0.000 0.981 165 G CA 0.313 45.296 45.100 -0.195 0.000 0.665 165 G HN 0.829 nan 8.290 nan 0.000 0.528 166 F N 0.711 120.516 119.950 -0.243 0.000 2.371 166 F HA 0.748 5.275 4.527 0.001 0.000 0.329 166 F C -0.850 174.903 175.800 -0.079 0.000 1.107 166 F CA -3.125 54.766 58.000 -0.182 0.000 1.137 166 F CB -0.261 38.577 39.000 -0.270 0.000 1.214 166 F HN 0.030 nan 8.300 nan 0.000 0.536 167 P HA 0.173 nan 4.420 nan 0.000 0.269 167 P C -1.200 176.182 177.300 0.135 0.000 1.209 167 P CA -0.399 62.744 63.100 0.071 0.000 0.776 167 P CB 0.760 32.511 31.700 0.084 0.000 0.876 168 R N 2.030 122.559 120.500 0.049 0.000 2.312 168 R HA 0.224 4.564 4.340 0.001 0.000 0.310 168 R C 0.348 176.679 176.300 0.052 0.000 1.064 168 R CA -0.633 55.514 56.100 0.078 0.000 0.983 168 R CB 0.678 30.983 30.300 0.009 0.000 1.139 168 R HN 0.568 nan 8.270 nan 0.000 0.536 169 D N 1.849 122.294 120.400 0.075 0.000 2.478 169 D HA -0.008 4.632 4.640 0.001 0.000 0.269 169 D C 0.809 177.092 176.300 -0.027 0.000 1.232 169 D CA -0.688 53.328 54.000 0.027 0.000 1.059 169 D CB 0.798 41.633 40.800 0.059 0.000 1.104 169 D HN 0.323 nan 8.370 nan 0.000 0.566 170 K N -1.085 119.225 120.400 -0.149 0.000 2.442 170 K HA -0.171 4.150 4.320 0.001 0.000 0.198 170 K C 0.461 176.843 176.600 -0.363 0.000 1.044 170 K CA 1.119 57.224 56.287 -0.303 0.000 0.948 170 K CB -0.436 31.777 32.500 -0.479 0.000 0.762 170 K HN 0.342 nan 8.250 nan 0.000 0.472 171 Y N 1.342 121.665 120.300 0.040 0.000 2.584 171 Y HA 0.229 4.780 4.550 0.001 0.000 0.254 171 Y C 0.024 175.956 175.900 0.054 0.000 1.177 171 Y CA -0.537 57.587 58.100 0.039 0.000 1.216 171 Y CB 0.699 39.178 38.460 0.032 0.000 1.172 171 Y HN -0.115 nan 8.280 nan 0.000 0.529 172 T N 0.433 115.090 114.554 0.172 0.000 2.817 172 T HA 0.284 4.634 4.350 0.001 0.000 0.293 172 T C 1.140 175.930 174.700 0.150 0.000 0.964 172 T CA 0.311 62.515 62.100 0.174 0.000 1.085 172 T CB 1.168 70.157 68.868 0.202 0.000 0.921 172 T HN 0.414 nan 8.240 nan 0.000 0.502 173 T N 0.252 114.897 114.554 0.153 0.000 3.009 173 T HA 0.214 4.564 4.350 0.001 0.000 0.267 173 T C 0.446 175.240 174.700 0.157 0.000 0.942 173 T CA -0.479 61.699 62.100 0.130 0.000 0.883 173 T CB -0.110 68.817 68.868 0.098 0.000 1.192 173 T HN 0.311 nan 8.240 nan 0.000 0.524 174 L N 3.477 124.816 121.223 0.193 0.000 2.499 174 L HA 0.336 4.677 4.340 0.001 0.000 0.273 174 L C -0.156 176.927 176.870 0.355 0.000 1.195 174 L CA 0.373 55.345 54.840 0.220 0.000 0.882 174 L CB 0.328 42.451 42.059 0.106 0.000 1.133 174 L HN 0.173 nan 8.230 nan 0.000 0.483 175 Q N 4.004 123.979 119.800 0.291 0.000 2.230 175 Q HA 0.293 4.634 4.340 0.001 0.000 0.248 175 Q C -0.478 175.732 176.000 0.350 0.000 0.915 175 Q CA -0.401 55.560 55.803 0.264 0.000 0.900 175 Q CB 1.173 30.010 28.738 0.165 0.000 1.229 175 Q HN 0.635 nan 8.270 nan 0.000 0.439 176 E N 0.639 120.982 120.200 0.239 0.000 2.398 176 E HA 0.200 4.550 4.350 0.001 0.000 0.263 176 E C -0.323 176.413 176.600 0.225 0.000 1.046 176 E CA 0.294 56.833 56.400 0.231 0.000 0.908 176 E CB 0.776 30.487 29.700 0.020 0.000 0.963 176 E HN 0.353 nan 8.360 nan 0.000 0.431 177 T N -0.235 114.488 114.554 0.282 0.000 2.923 177 T HA 0.235 4.586 4.350 0.001 0.000 0.311 177 T C 0.144 175.011 174.700 0.278 0.000 1.183 177 T CA -0.552 61.689 62.100 0.235 0.000 1.020 177 T CB 1.381 70.386 68.868 0.228 0.000 1.165 177 T HN 0.525 nan 8.240 nan 0.000 0.482 178 T N -0.186 114.492 114.554 0.206 0.000 3.085 178 T HA 0.364 4.715 4.350 0.001 0.000 0.264 178 T C -0.158 174.644 174.700 0.170 0.000 1.019 178 T CA -0.213 62.017 62.100 0.218 0.000 0.910 178 T CB 0.057 69.010 68.868 0.142 0.000 1.059 178 T HN 0.484 nan 8.240 nan 0.000 0.542 179 D N 1.314 121.805 120.400 0.151 0.000 2.452 179 D HA 0.335 4.976 4.640 0.001 0.000 0.226 179 D C -0.653 175.729 176.300 0.135 0.000 1.366 179 D CA -0.518 53.557 54.000 0.125 0.000 0.986 179 D CB 1.477 42.350 40.800 0.123 0.000 1.420 179 D HN 0.616 nan 8.370 nan 0.000 0.583 180 R N 2.295 122.852 120.500 0.095 0.000 2.781 180 R HA 0.641 4.981 4.340 0.001 0.000 0.269 180 R C -0.775 175.514 176.300 -0.019 0.000 1.025 180 R CA -0.958 55.197 56.100 0.093 0.000 0.914 180 R CB 0.914 31.271 30.300 0.095 0.000 1.236 180 R HN 0.173 nan 8.270 nan 0.000 0.465 181 I N 1.596 122.102 120.570 -0.106 0.000 2.519 181 I HA 0.173 4.343 4.170 0.001 0.000 0.287 181 I C -0.628 175.377 176.117 -0.188 0.000 1.047 181 I CA -0.867 60.273 61.300 -0.268 0.000 1.381 181 I CB 1.448 39.102 38.000 -0.577 0.000 1.417 181 I HN 0.427 nan 8.210 nan 0.000 0.540 182 L N 7.457 128.581 121.223 -0.166 0.000 2.345 182 L HA 0.689 5.029 4.340 0.001 0.000 0.274 182 L C -0.567 176.303 176.870 0.001 0.000 0.999 182 L CA -0.091 54.700 54.840 -0.081 0.000 0.849 182 L CB 1.023 43.032 42.059 -0.082 0.000 1.220 182 L HN 0.612 nan 8.230 nan 0.000 0.422 183 A N 3.154 125.933 122.820 -0.069 0.000 2.371 183 A HA 0.877 5.198 4.320 0.001 0.000 0.311 183 A C -0.487 177.040 177.584 -0.095 0.000 1.068 183 A CA -0.267 51.715 52.037 -0.091 0.000 0.744 183 A CB 1.760 20.620 19.000 -0.233 0.000 1.239 183 A HN 0.645 nan 8.150 nan 0.000 0.435 184 T N 0.056 114.513 114.554 -0.162 0.000 2.754 184 T HA 0.540 4.891 4.350 0.001 0.000 0.296 184 T C -2.045 172.525 174.700 -0.218 0.000 1.205 184 T CA -0.523 61.468 62.100 -0.181 0.000 1.009 184 T CB 1.548 70.324 68.868 -0.154 0.000 1.368 184 T HN 0.522 nan 8.240 nan 0.000 0.509 185 D N 1.921 122.213 120.400 -0.180 0.000 2.414 185 D HA 0.404 5.044 4.640 0.001 0.000 0.232 185 D C -0.328 175.892 176.300 -0.133 0.000 1.070 185 D CA -0.139 53.769 54.000 -0.154 0.000 0.839 185 D CB 1.761 42.481 40.800 -0.133 0.000 1.079 185 D HN 0.325 nan 8.370 nan 0.000 0.521 186 V N 2.378 122.206 119.914 -0.143 0.000 2.421 186 V HA 0.107 4.227 4.120 0.001 0.000 0.271 186 V C 0.518 176.597 176.094 -0.024 0.000 1.031 186 V CA 0.365 62.606 62.300 -0.099 0.000 1.032 186 V CB 0.426 32.178 31.823 -0.118 0.000 1.009 186 V HN 0.412 nan 8.190 nan 0.000 0.477 187 S N 4.260 119.958 115.700 -0.003 0.000 2.707 187 S HA 0.802 5.272 4.470 0.001 0.000 0.312 187 S C -0.090 174.548 174.600 0.064 0.000 1.116 187 S CA -0.368 57.852 58.200 0.032 0.000 1.078 187 S CB 1.490 64.698 63.200 0.014 0.000 0.997 187 S HN 1.010 nan 8.310 nan 0.000 0.477 188 A N 3.911 126.807 122.820 0.125 0.000 2.449 188 A HA 0.865 5.185 4.320 0.001 0.000 0.302 188 A C -0.718 177.000 177.584 0.223 0.000 1.048 188 A CA -0.872 51.286 52.037 0.203 0.000 0.708 188 A CB 1.356 20.522 19.000 0.276 0.000 1.274 188 A HN 0.714 nan 8.150 nan 0.000 0.410 189 R N 0.818 121.448 120.500 0.217 0.000 2.538 189 R HA 0.538 4.879 4.340 0.001 0.000 0.292 189 R C -1.724 174.756 176.300 0.301 0.000 1.008 189 R CA -0.283 55.865 56.100 0.081 0.000 0.896 189 R CB 1.748 32.161 30.300 0.189 0.000 1.187 189 R HN 0.829 nan 8.270 nan 0.000 0.440 190 W N 1.601 122.945 121.300 0.074 0.000 2.736 190 W HA 0.601 5.262 4.660 0.001 0.000 0.335 190 W C -0.718 175.703 176.519 -0.163 0.000 1.059 190 W CA -1.318 56.024 57.345 -0.005 0.000 1.226 190 W CB 0.849 30.228 29.460 -0.135 0.000 1.416 190 W HN 0.260 nan 8.180 nan 0.000 0.505 191 R N 2.749 123.309 120.500 0.099 0.000 2.294 191 R HA 0.361 4.702 4.340 0.001 0.000 0.319 191 R C -1.197 175.079 176.300 -0.040 0.000 0.984 191 R CA -0.676 55.364 56.100 -0.099 0.000 0.861 191 R CB 0.616 30.886 30.300 -0.051 0.000 1.104 191 R HN 0.652 nan 8.270 nan 0.000 0.451 192 Y N 2.393 122.759 120.300 0.110 0.000 2.309 192 Y HA 0.075 4.625 4.550 0.001 0.000 0.327 192 Y C 1.316 177.258 175.900 0.070 0.000 1.172 192 Y CA -0.417 57.767 58.100 0.141 0.000 1.280 192 Y CB 1.164 39.737 38.460 0.187 0.000 1.234 192 Y HN 0.655 nan 8.280 nan 0.000 0.512 193 N N -0.429 118.424 118.700 0.256 0.000 2.270 193 N HA 0.034 4.775 4.740 0.001 0.000 0.198 193 N C -0.163 175.425 175.510 0.130 0.000 1.117 193 N CA 0.121 53.263 53.050 0.152 0.000 0.845 193 N CB 0.647 39.212 38.487 0.129 0.000 0.980 193 N HN 0.505 nan 8.380 nan 0.000 0.486 194 T N -0.947 113.695 114.554 0.146 0.000 2.942 194 T HA 0.180 4.530 4.350 0.001 0.000 0.327 194 T C 0.326 175.071 174.700 0.074 0.000 1.360 194 T CA -0.599 61.550 62.100 0.083 0.000 1.055 194 T CB 1.856 70.744 68.868 0.034 0.000 1.261 194 T HN -0.166 nan 8.240 nan 0.000 0.485 195 V N 2.810 122.769 119.914 0.075 0.000 3.306 195 V HA 0.117 4.237 4.120 0.001 0.000 0.264 195 V C 1.155 177.272 176.094 0.037 0.000 1.149 195 V CA 1.260 63.637 62.300 0.128 0.000 1.143 195 V CB -0.665 31.233 31.823 0.124 0.000 0.767 195 V HN 0.839 nan 8.190 nan 0.000 0.476 196 E N 0.759 120.919 120.200 -0.068 0.000 1.936 196 E HA 0.497 4.847 4.350 0.001 0.000 0.267 196 E C -1.025 175.384 176.600 -0.318 0.000 1.076 196 E CA -0.104 56.206 56.400 -0.151 0.000 0.870 196 E CB 1.010 30.662 29.700 -0.080 0.000 1.093 196 E HN 0.161 nan 8.360 nan 0.000 0.411 197 V N 2.145 121.657 119.914 -0.669 0.000 3.049 197 V HA 0.127 4.248 4.120 0.001 0.000 0.309 197 V C -0.565 174.978 176.094 -0.917 0.000 1.148 197 V CA -1.066 60.733 62.300 -0.835 0.000 0.990 197 V CB 2.193 33.289 31.823 -1.211 0.000 1.039 197 V HN 0.677 nan 8.190 nan 0.000 0.430 198 D N 2.177 122.288 120.400 -0.482 0.000 2.558 198 D HA 0.176 4.816 4.640 0.001 0.000 0.221 198 D C 0.938 177.133 176.300 -0.175 0.000 1.143 198 D CA -0.097 53.752 54.000 -0.252 0.000 1.010 198 D CB 0.079 40.825 40.800 -0.090 0.000 1.068 198 D HN 0.348 nan 8.370 nan 0.000 0.511 199 F N 1.102 121.054 119.950 0.004 0.000 2.085 199 F HA -0.260 4.268 4.527 0.001 0.000 0.299 199 F C 2.114 178.027 175.800 0.189 0.000 1.096 199 F CA 1.249 59.297 58.000 0.080 0.000 1.227 199 F CB -0.417 38.623 39.000 0.066 0.000 0.983 199 F HN 0.275 nan 8.300 nan 0.000 0.482 200 D N -0.180 120.415 120.400 0.325 0.000 2.117 200 D HA -0.111 4.529 4.640 0.001 0.000 0.198 200 D C 2.351 178.815 176.300 0.272 0.000 0.982 200 D CA 1.464 55.636 54.000 0.286 0.000 0.828 200 D CB -0.686 40.237 40.800 0.205 0.000 0.967 200 D HN 0.257 nan 8.370 nan 0.000 0.464 201 A N 0.525 123.455 122.820 0.184 0.000 1.898 201 A HA -0.118 4.202 4.320 0.001 0.000 0.216 201 A C 2.520 180.200 177.584 0.161 0.000 1.181 201 A CA 1.158 53.281 52.037 0.145 0.000 0.620 201 A CB -0.711 18.342 19.000 0.089 0.000 0.819 201 A HN 0.140 nan 8.150 nan 0.000 0.442 202 V N -1.345 118.670 119.914 0.168 0.000 2.358 202 V HA -0.273 3.847 4.120 0.001 0.000 0.246 202 V C 2.354 178.515 176.094 0.112 0.000 1.047 202 V CA 2.044 64.404 62.300 0.101 0.000 1.035 202 V CB -1.048 30.858 31.823 0.139 0.000 0.658 202 V HN 0.725 nan 8.190 nan 0.000 0.452 203 Y N 1.526 121.970 120.300 0.240 0.000 2.165 203 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 203 Y C 2.376 178.360 175.900 0.140 0.000 1.155 203 Y CA 1.789 60.077 58.100 0.314 0.000 1.164 203 Y CB -0.466 38.236 38.460 0.404 0.000 0.978 203 Y HN 0.152 nan 8.280 nan 0.000 0.513 204 A N -0.940 121.991 122.820 0.185 0.000 1.902 204 A HA -0.199 4.121 4.320 0.001 0.000 0.217 204 A C 2.481 180.027 177.584 -0.063 0.000 1.181 204 A CA 1.920 53.983 52.037 0.044 0.000 0.623 204 A CB -1.376 17.698 19.000 0.122 0.000 0.818 204 A HN 0.531 nan 8.150 nan 0.000 0.443 205 S N -0.637 115.051 115.700 -0.020 0.000 2.355 205 S HA -0.116 4.354 4.470 0.001 0.000 0.222 205 S C 1.921 176.456 174.600 -0.110 0.000 1.031 205 S CA 1.590 59.791 58.200 0.002 0.000 0.993 205 S CB -0.510 62.803 63.200 0.188 0.000 0.859 205 S HN 0.290 nan 8.310 nan 0.000 0.453 206 V N 2.619 122.343 119.914 -0.317 0.000 2.343 206 V HA -0.148 3.972 4.120 0.001 0.000 0.247 206 V C 2.712 178.562 176.094 -0.406 0.000 1.051 206 V CA 2.243 64.229 62.300 -0.524 0.000 1.036 206 V CB -0.873 30.277 31.823 -1.121 0.000 0.654 206 V HN 0.519 nan 8.190 nan 0.000 0.451 207 R N 0.442 120.693 120.500 -0.414 0.000 2.083 207 R HA -0.156 4.184 4.340 0.001 0.000 0.237 207 R C 2.330 178.522 176.300 -0.181 0.000 1.137 207 R CA 1.981 57.892 56.100 -0.316 0.000 0.951 207 R CB -0.782 29.279 30.300 -0.399 0.000 0.851 207 R HN 0.523 nan 8.270 nan 0.000 0.434 208 G N 0.886 109.599 108.800 -0.146 0.000 2.408 208 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 208 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 208 G C 1.489 176.349 174.900 -0.066 0.000 1.150 208 G CA 0.586 45.638 45.100 -0.082 0.000 0.776 208 G HN 0.246 nan 8.290 nan 0.000 0.542 209 L N -0.149 121.024 121.223 -0.083 0.000 2.056 209 L HA 0.035 4.376 4.340 0.001 0.000 0.207 209 L C 2.883 179.717 176.870 -0.059 0.000 1.078 209 L CA 0.459 55.260 54.840 -0.065 0.000 0.749 209 L CB -0.368 41.648 42.059 -0.071 0.000 0.901 209 L HN 0.180 nan 8.230 nan 0.000 0.433 210 L N -1.006 120.165 121.223 -0.088 0.000 2.017 210 L HA -0.235 4.106 4.340 0.001 0.000 0.208 210 L C 2.519 179.397 176.870 0.013 0.000 1.073 210 L CA 0.768 55.578 54.840 -0.050 0.000 0.745 210 L CB -0.468 41.543 42.059 -0.080 0.000 0.894 210 L HN 0.217 nan 8.230 nan 0.000 0.432 211 L N 0.175 121.393 121.223 -0.008 0.000 2.083 211 L HA -0.215 4.125 4.340 0.001 0.000 0.209 211 L C 2.545 179.467 176.870 0.087 0.000 1.083 211 L CA 1.695 56.559 54.840 0.039 0.000 0.752 211 L CB -0.888 41.167 42.059 -0.006 0.000 0.899 211 L HN 0.233 nan 8.230 nan 0.000 0.433 212 K N -0.837 119.584 120.400 0.035 0.000 2.062 212 K HA -0.110 4.210 4.320 0.001 0.000 0.205 212 K C 2.045 178.664 176.600 0.032 0.000 1.051 212 K CA 1.161 57.464 56.287 0.027 0.000 0.941 212 K CB -0.004 32.496 32.500 -0.000 0.000 0.719 212 K HN 0.246 nan 8.250 nan 0.000 0.440 213 A N 0.786 123.627 122.820 0.034 0.000 1.902 213 A HA -0.158 4.162 4.320 0.001 0.000 0.217 213 A C 1.981 179.593 177.584 0.047 0.000 1.181 213 A CA 1.289 53.343 52.037 0.028 0.000 0.623 213 A CB -0.789 18.222 19.000 0.019 0.000 0.818 213 A HN 0.526 nan 8.150 nan 0.000 0.443 214 F N 0.988 120.916 119.950 -0.037 0.000 2.102 214 F HA -0.046 4.481 4.527 0.001 0.000 0.298 214 F C 2.453 178.231 175.800 -0.036 0.000 1.105 214 F CA 1.366 59.343 58.000 -0.039 0.000 1.239 214 F CB -0.405 38.566 39.000 -0.047 0.000 0.991 214 F HN 0.230 nan 8.300 nan 0.000 0.474 215 A N -0.082 122.721 122.820 -0.029 0.000 1.929 215 A HA -0.110 4.210 4.320 0.001 0.000 0.216 215 A C 2.004 179.510 177.584 -0.130 0.000 1.176 215 A CA 1.625 53.597 52.037 -0.108 0.000 0.628 215 A CB -0.663 18.365 19.000 0.047 0.000 0.816 215 A HN 0.581 nan 8.150 nan 0.000 0.444 216 E N -0.497 119.659 120.200 -0.074 0.000 2.447 216 E HA 0.040 4.390 4.350 0.001 0.000 0.195 216 E C -0.288 176.287 176.600 -0.042 0.000 1.028 216 E CA 0.061 56.433 56.400 -0.047 0.000 0.876 216 E CB 0.111 29.800 29.700 -0.018 0.000 0.885 216 E HN 0.342 nan 8.360 nan 0.000 0.500 217 T N 1.231 115.739 114.554 -0.077 0.000 2.761 217 T HA 0.042 4.393 4.350 0.001 0.000 0.296 217 T C -0.424 174.243 174.700 -0.055 0.000 0.934 217 T CA -0.188 61.885 62.100 -0.045 0.000 1.091 217 T CB 0.333 69.168 68.868 -0.053 0.000 0.896 217 T HN 0.112 nan 8.240 nan 0.000 0.515 218 H N 2.836 121.868 119.070 -0.063 0.000 3.089 218 H HA 0.312 4.868 4.556 0.001 0.000 0.262 218 H C 0.443 175.745 175.328 -0.044 0.000 1.160 218 H CA 0.012 56.027 56.048 -0.054 0.000 1.482 218 H CB 0.022 29.772 29.762 -0.021 0.000 1.511 218 H HN 0.481 nan 8.280 nan 0.000 0.483 219 S N 4.708 120.198 115.700 -0.350 0.000 2.505 219 S HA 0.118 4.589 4.470 0.001 0.000 0.276 219 S C 1.060 175.525 174.600 -0.226 0.000 1.274 219 S CA -0.605 57.452 58.200 -0.238 0.000 1.053 219 S CB 0.152 63.220 63.200 -0.221 0.000 0.919 219 S HN 0.802 nan 8.310 nan 0.000 0.490 220 L N 3.726 124.895 121.223 -0.090 0.000 2.664 220 L HA 0.502 4.843 4.340 0.001 0.000 0.233 220 L C 0.554 177.454 176.870 0.051 0.000 1.113 220 L CA -0.067 54.742 54.840 -0.053 0.000 0.896 220 L CB 0.134 42.180 42.059 -0.023 0.000 1.163 220 L HN 0.733 nan 8.230 nan 0.000 0.497 221 A N -0.597 122.246 122.820 0.038 0.000 2.590 221 A HA 0.282 4.602 4.320 0.001 0.000 0.296 221 A C -0.009 177.559 177.584 -0.027 0.000 1.050 221 A CA -0.586 51.485 52.037 0.057 0.000 0.697 221 A CB 0.678 19.760 19.000 0.137 0.000 1.277 221 A HN -0.027 nan 8.150 nan 0.000 0.411 222 L N 0.384 121.553 121.223 -0.090 0.000 2.131 222 L HA -0.215 4.125 4.340 0.001 0.000 0.210 222 L C 2.411 179.280 176.870 -0.001 0.000 1.092 222 L CA 1.997 56.806 54.840 -0.051 0.000 0.759 222 L CB -0.125 41.883 42.059 -0.086 0.000 0.903 222 L HN 1.039 nan 8.230 nan 0.000 0.435 223 Q N -0.630 119.170 119.800 0.000 0.000 2.096 223 Q HA -0.298 4.042 4.340 0.001 0.000 0.204 223 Q C 2.074 178.117 176.000 0.072 0.000 0.982 223 Q CA 1.941 57.765 55.803 0.035 0.000 0.850 223 Q CB -0.247 28.509 28.738 0.031 0.000 0.901 223 Q HN 0.507 nan 8.270 nan 0.000 0.422 224 Q N -0.438 119.395 119.800 0.056 0.000 2.079 224 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 224 Q C 1.676 177.740 176.000 0.107 0.000 0.974 224 Q CA 1.669 57.519 55.803 0.078 0.000 0.840 224 Q CB 0.027 28.790 28.738 0.042 0.000 0.898 224 Q HN 0.378 nan 8.270 nan 0.000 0.430 225 T N 1.342 115.931 114.554 0.058 0.000 2.746 225 T HA -0.195 4.155 4.350 0.001 0.000 0.267 225 T C 1.697 176.454 174.700 0.094 0.000 1.039 225 T CA 1.617 63.749 62.100 0.053 0.000 1.142 225 T CB -0.212 68.672 68.868 0.026 0.000 0.866 225 T HN 0.375 nan 8.240 nan 0.000 0.444 226 M N -0.217 119.442 119.600 0.099 0.000 2.117 226 M HA -0.126 4.355 4.480 0.001 0.000 0.262 226 M C 2.125 178.478 176.300 0.090 0.000 1.065 226 M CA 1.616 56.969 55.300 0.087 0.000 1.114 226 M CB -0.267 32.375 32.600 0.071 0.000 1.361 226 M HN 0.309 nan 8.290 nan 0.000 0.408 227 Y N 1.414 121.721 120.300 0.012 0.000 2.128 227 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 227 Y C 2.190 178.095 175.900 0.009 0.000 1.154 227 Y CA 2.089 60.194 58.100 0.009 0.000 1.149 227 Y CB -0.218 38.248 38.460 0.009 0.000 0.976 227 Y HN 0.294 nan 8.280 nan 0.000 0.505 228 E N -0.075 120.170 120.200 0.074 0.000 2.153 228 E HA -0.220 4.130 4.350 0.001 0.000 0.194 228 E C 2.228 178.789 176.600 -0.065 0.000 0.988 228 E CA 1.593 57.989 56.400 -0.007 0.000 0.811 228 E CB -0.422 29.314 29.700 0.059 0.000 0.746 228 E HN 0.622 nan 8.360 nan 0.000 0.466 229 M N -0.184 119.399 119.600 -0.029 0.000 2.086 229 M HA -0.082 4.398 4.480 0.001 0.000 0.261 229 M C 2.364 178.611 176.300 -0.088 0.000 1.067 229 M CA 1.822 57.104 55.300 -0.031 0.000 1.116 229 M CB -0.496 32.113 32.600 0.015 0.000 1.348 229 M HN 0.132 nan 8.290 nan 0.000 0.407 230 G N -0.295 108.431 108.800 -0.123 0.000 2.402 230 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 230 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 230 G C 1.576 176.354 174.900 -0.205 0.000 1.162 230 G CA 0.653 45.663 45.100 -0.151 0.000 0.777 230 G HN 0.365 nan 8.290 nan 0.000 0.539 231 R N 0.544 120.849 120.500 -0.325 0.000 2.091 231 R HA -0.051 4.289 4.340 0.001 0.000 0.238 231 R C 2.840 179.048 176.300 -0.152 0.000 1.136 231 R CA 1.540 57.461 56.100 -0.299 0.000 0.959 231 R CB -0.387 29.685 30.300 -0.380 0.000 0.856 231 R HN 0.290 nan 8.270 nan 0.000 0.437 232 A N 0.117 122.864 122.820 -0.121 0.000 1.908 232 A HA -0.118 4.203 4.320 0.001 0.000 0.218 232 A C 2.247 179.792 177.584 -0.066 0.000 1.181 232 A CA 1.676 53.666 52.037 -0.079 0.000 0.627 232 A CB -0.474 18.487 19.000 -0.064 0.000 0.818 232 A HN 0.238 nan 8.150 nan 0.000 0.445 233 V N 0.491 120.357 119.914 -0.080 0.000 2.270 233 V HA -0.208 3.912 4.120 0.001 0.000 0.245 233 V C 2.431 178.527 176.094 0.004 0.000 1.043 233 V CA 1.657 63.925 62.300 -0.055 0.000 1.014 233 V CB -0.625 31.092 31.823 -0.176 0.000 0.645 233 V HN 0.506 nan 8.190 nan 0.000 0.447 234 I N 0.244 120.792 120.570 -0.037 0.000 2.286 234 I HA -0.211 3.960 4.170 0.001 0.000 0.248 234 I C 2.477 178.589 176.117 -0.007 0.000 1.115 234 I CA 1.636 62.931 61.300 -0.008 0.000 1.392 234 I CB -1.240 36.743 38.000 -0.028 0.000 1.065 234 I HN 0.478 nan 8.210 nan 0.000 0.418 235 E N 0.039 120.218 120.200 -0.036 0.000 2.204 235 E HA -0.127 4.224 4.350 0.001 0.000 0.194 235 E C 1.903 178.462 176.600 -0.069 0.000 0.989 235 E CA 1.354 57.728 56.400 -0.043 0.000 0.824 235 E CB 0.038 29.709 29.700 -0.048 0.000 0.756 235 E HN 0.458 nan 8.360 nan 0.000 0.477 236 T N -0.777 113.720 114.554 -0.096 0.000 3.031 236 T HA 0.012 4.362 4.350 0.001 0.000 0.254 236 T C -0.050 174.396 174.700 -0.423 0.000 1.060 236 T CA 0.543 62.493 62.100 -0.250 0.000 1.135 236 T CB 0.063 68.751 68.868 -0.301 0.000 0.896 236 T HN 0.114 nan 8.240 nan 0.000 0.472 237 H N 0.548 119.594 119.070 -0.041 0.000 2.685 237 H HA 0.312 4.868 4.556 0.001 0.000 0.307 237 H C -2.060 173.280 175.328 0.021 0.000 1.017 237 H CA -1.997 54.045 56.048 -0.010 0.000 1.237 237 H CB 1.652 31.407 29.762 -0.011 0.000 1.409 237 H HN -0.054 nan 8.280 nan 0.000 0.488 238 P HA -0.172 nan 4.420 nan 0.000 0.220 238 P C 1.327 178.701 177.300 0.123 0.000 1.148 238 P CA 0.896 64.045 63.100 0.081 0.000 0.803 238 P CB 0.475 32.200 31.700 0.043 0.000 0.782 239 E N -0.198 120.103 120.200 0.169 0.000 2.478 239 E HA -0.069 4.282 4.350 0.001 0.000 0.198 239 E C 0.449 177.244 176.600 0.325 0.000 1.046 239 E CA 0.535 57.062 56.400 0.211 0.000 0.870 239 E CB -0.487 29.317 29.700 0.174 0.000 0.818 239 E HN 0.306 nan 8.360 nan 0.000 0.527 240 I N 2.057 122.788 120.570 0.269 0.000 2.321 240 I HA 0.083 4.253 4.170 0.001 0.000 0.291 240 I C 0.410 176.618 176.117 0.152 0.000 0.998 240 I CA -0.518 60.914 61.300 0.220 0.000 1.227 240 I CB 1.521 39.601 38.000 0.134 0.000 1.368 240 I HN -0.257 nan 8.210 nan 0.000 0.466 241 D N 4.152 124.640 120.400 0.146 0.000 2.216 241 D HA 0.010 4.650 4.640 0.001 0.000 0.208 241 D C 0.160 176.531 176.300 0.119 0.000 0.960 241 D CA 1.058 55.132 54.000 0.123 0.000 0.861 241 D CB 0.511 41.384 40.800 0.122 0.000 0.985 241 D HN 0.722 nan 8.370 nan 0.000 0.493 242 E N -0.756 119.534 120.200 0.149 0.000 2.407 242 E HA 0.470 4.821 4.350 0.001 0.000 0.279 242 E C -1.257 175.453 176.600 0.185 0.000 1.012 242 E CA -0.835 55.648 56.400 0.138 0.000 0.800 242 E CB 1.930 31.717 29.700 0.145 0.000 1.276 242 E HN -0.053 nan 8.360 nan 0.000 0.452 243 I N 0.790 121.428 120.570 0.113 0.000 2.533 243 I HA 0.436 4.606 4.170 0.001 0.000 0.290 243 I C -1.560 174.572 176.117 0.026 0.000 1.056 243 I CA -0.768 60.625 61.300 0.155 0.000 1.057 243 I CB 1.537 39.614 38.000 0.129 0.000 1.240 243 I HN 0.497 nan 8.210 nan 0.000 0.423 244 K N 8.078 128.472 120.400 -0.009 0.000 2.182 244 K HA 0.673 4.993 4.320 0.001 0.000 0.262 244 K C -1.211 175.373 176.600 -0.027 0.000 0.957 244 K CA -0.679 55.519 56.287 -0.149 0.000 0.842 244 K CB 2.215 34.440 32.500 -0.459 0.000 1.099 244 K HN 0.575 nan 8.250 nan 0.000 0.438 245 M N 0.937 120.517 119.600 -0.034 0.000 2.518 245 M HA 0.240 4.720 4.480 0.001 0.000 0.300 245 M C -0.838 175.455 176.300 -0.011 0.000 1.175 245 M CA -0.686 54.616 55.300 0.003 0.000 0.890 245 M CB 2.504 35.114 32.600 0.016 0.000 1.710 245 M HN 0.428 nan 8.290 nan 0.000 0.453 246 S N 3.755 119.455 115.700 -0.001 0.000 2.774 246 S HA 0.680 5.150 4.470 0.001 0.000 0.297 246 S C -1.499 173.099 174.600 -0.005 0.000 1.143 246 S CA -0.656 57.543 58.200 -0.001 0.000 1.090 246 S CB 0.401 63.605 63.200 0.006 0.000 1.019 246 S HN 0.666 nan 8.310 nan 0.000 0.482 247 L N 7.016 128.234 121.223 -0.007 0.000 2.319 247 L HA 0.570 4.910 4.340 0.001 0.000 0.281 247 L C -2.256 174.601 176.870 -0.021 0.000 1.005 247 L CA -2.102 52.723 54.840 -0.026 0.000 0.828 247 L CB 2.159 44.204 42.059 -0.023 0.000 1.227 247 L HN 0.450 nan 8.230 nan 0.000 0.415 248 P HA 0.085 nan 4.420 nan 0.000 0.282 248 P C -1.042 176.205 177.300 -0.087 0.000 1.249 248 P CA -0.538 62.558 63.100 -0.007 0.000 0.806 248 P CB 1.311 32.934 31.700 -0.128 0.000 0.984 249 N N 2.563 121.191 118.700 -0.120 0.000 2.558 249 N HA 0.083 4.823 4.740 0.001 0.000 0.233 249 N C -0.509 174.730 175.510 -0.452 0.000 1.038 249 N CA -0.192 52.707 53.050 -0.252 0.000 0.934 249 N CB -0.048 38.279 38.487 -0.266 0.000 1.175 249 N HN 0.186 nan 8.380 nan 0.000 0.512 250 K N 3.118 123.347 120.400 -0.284 0.000 2.167 250 K HA 0.080 4.401 4.320 0.001 0.000 0.275 250 K C -0.375 176.125 176.600 -0.168 0.000 1.103 250 K CA -0.307 55.837 56.287 -0.238 0.000 0.963 250 K CB -0.096 32.337 32.500 -0.111 0.000 1.243 250 K HN 0.528 nan 8.250 nan 0.000 0.407 251 H N 1.707 120.698 119.070 -0.133 0.000 3.070 251 H HA -0.029 4.527 4.556 0.001 0.000 0.313 251 H C -0.428 174.646 175.328 -0.424 0.000 0.997 251 H CA 0.211 56.038 56.048 -0.369 0.000 1.438 251 H CB 0.206 29.564 29.762 -0.672 0.000 1.455 251 H HN 0.398 nan 8.280 nan 0.000 0.575 252 H N 3.305 122.189 119.070 -0.309 0.000 2.725 252 H HA 0.177 4.734 4.556 0.001 0.000 0.283 252 H C -0.831 174.514 175.328 0.030 0.000 1.110 252 H CA -0.625 55.350 56.048 -0.123 0.000 1.289 252 H CB -0.093 29.549 29.762 -0.201 0.000 1.400 252 H HN 0.470 nan 8.280 nan 0.000 0.493 253 F N 2.610 122.730 119.950 0.283 0.000 2.438 253 F HA 0.078 4.605 4.527 0.001 0.000 0.356 253 F C 0.492 176.495 175.800 0.338 0.000 1.099 253 F CA -0.760 57.421 58.000 0.302 0.000 1.185 253 F CB 0.478 39.619 39.000 0.235 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.526 254 L N 5.590 127.046 121.223 0.389 0.000 2.500 254 L HA 0.202 4.543 4.340 0.001 0.000 0.272 254 L C -0.305 176.594 176.870 0.048 0.000 1.149 254 L CA 0.149 54.966 54.840 -0.039 0.000 0.897 254 L CB -0.021 42.022 42.059 -0.026 0.000 1.178 254 L HN 0.342 nan 8.230 nan 0.000 0.473 255 V N 4.371 124.280 119.914 -0.009 0.000 2.740 255 V HA 0.041 4.161 4.120 0.001 0.000 0.303 255 V C 0.246 176.347 176.094 0.011 0.000 1.054 255 V CA -0.415 61.920 62.300 0.059 0.000 1.106 255 V CB 1.024 32.897 31.823 0.084 0.000 0.957 255 V HN 0.765 nan 8.190 nan 0.000 0.486 256 D N 3.992 124.394 120.400 0.005 0.000 2.365 256 D HA 0.246 4.887 4.640 0.001 0.000 0.237 256 D C 0.498 176.727 176.300 -0.118 0.000 1.190 256 D CA 0.037 54.004 54.000 -0.055 0.000 0.867 256 D CB 0.711 41.465 40.800 -0.075 0.000 1.050 256 D HN 0.452 nan 8.370 nan 0.000 0.491 257 L N 3.039 124.210 121.223 -0.085 0.000 2.693 257 L HA 0.131 4.472 4.340 0.001 0.000 0.235 257 L C 2.010 178.766 176.870 -0.190 0.000 1.127 257 L CA -0.161 54.640 54.840 -0.065 0.000 0.914 257 L CB 0.014 42.152 42.059 0.132 0.000 1.193 257 L HN 0.404 nan 8.230 nan 0.000 0.502 258 Q N 0.856 120.538 119.800 -0.197 0.000 2.135 258 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 258 Q C -0.524 175.338 176.000 -0.230 0.000 0.981 258 Q CA 1.461 57.171 55.803 -0.155 0.000 0.856 258 Q CB -0.916 27.754 28.738 -0.112 0.000 0.902 258 Q HN 0.434 nan 8.270 nan 0.000 0.425 259 P HA -0.138 nan 4.420 nan 0.000 0.228 259 P C 0.034 177.151 177.300 -0.305 0.000 1.151 259 P CA 1.152 63.988 63.100 -0.440 0.000 0.770 259 P CB -0.057 31.265 31.700 -0.630 0.000 0.786 260 F N -2.451 117.495 119.950 -0.007 0.000 2.639 260 F HA 0.405 4.932 4.527 0.001 0.000 0.302 260 F C 1.519 177.317 175.800 -0.004 0.000 1.097 260 F CA -0.215 57.781 58.000 -0.006 0.000 1.294 260 F CB -0.135 38.861 39.000 -0.008 0.000 1.027 260 F HN -0.100 nan 8.300 nan 0.000 0.550 261 G N 1.235 110.086 108.800 0.085 0.000 2.160 261 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 261 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 261 G C -0.238 174.696 174.900 0.056 0.000 1.008 261 G CA -0.150 44.983 45.100 0.056 0.000 0.724 261 G HN 0.452 nan 8.290 nan 0.000 0.514 262 Q N -0.001 119.835 119.800 0.060 0.000 2.433 262 Q HA 0.575 4.915 4.340 0.001 0.000 0.279 262 Q C -0.640 175.375 176.000 0.024 0.000 1.105 262 Q CA -0.850 54.986 55.803 0.054 0.000 0.815 262 Q CB 1.902 30.695 28.738 0.091 0.000 1.403 262 Q HN 0.399 nan 8.270 nan 0.000 0.435 263 D N 0.074 120.486 120.400 0.020 0.000 2.440 263 D HA 0.251 4.892 4.640 0.001 0.000 0.258 263 D C -0.625 175.678 176.300 0.006 0.000 1.092 263 D CA -0.613 53.392 54.000 0.007 0.000 1.016 263 D CB 0.895 41.701 40.800 0.009 0.000 1.141 263 D HN 0.399 nan 8.370 nan 0.000 0.552 264 N N 0.076 118.771 118.700 -0.009 0.000 2.710 264 N HA 0.213 4.953 4.740 0.001 0.000 0.244 264 N C -2.690 172.799 175.510 -0.034 0.000 1.321 264 N CA -1.445 51.585 53.050 -0.033 0.000 0.758 264 N CB 1.272 39.718 38.487 -0.069 0.000 1.284 264 N HN 0.147 nan 8.380 nan 0.000 0.530 265 P HA 0.173 nan 4.420 nan 0.000 0.231 265 P C -0.816 176.511 177.300 0.045 0.000 1.756 265 P CA 0.035 63.149 63.100 0.023 0.000 0.990 265 P CB -0.561 31.159 31.700 0.033 0.000 1.973 266 N N 0.865 119.577 118.700 0.020 0.000 2.740 266 N HA -0.156 4.585 4.740 0.001 0.000 0.248 266 N C 0.462 176.091 175.510 0.198 0.000 1.062 266 N CA 0.903 54.029 53.050 0.127 0.000 0.704 266 N CB -1.402 37.228 38.487 0.237 0.000 0.968 266 N HN 0.538 nan 8.380 nan 0.000 0.547 267 E N -0.847 119.331 120.200 -0.036 0.000 2.354 267 E HA 0.142 4.492 4.350 0.001 0.000 0.203 267 E C 0.016 176.638 176.600 0.038 0.000 0.841 267 E CA 0.275 56.738 56.400 0.105 0.000 1.046 267 E CB 0.788 30.527 29.700 0.066 0.000 1.040 267 E HN 0.064 nan 8.360 nan 0.000 0.504 268 V N 2.564 122.318 119.914 -0.266 0.000 2.347 268 V HA 0.334 4.454 4.120 0.001 0.000 0.280 268 V C -0.900 174.967 176.094 -0.378 0.000 1.021 268 V CA -0.317 61.897 62.300 -0.144 0.000 0.847 268 V CB 0.340 32.138 31.823 -0.043 0.000 0.990 268 V HN 0.045 nan 8.190 nan 0.000 0.444 269 F N 3.389 123.445 119.950 0.177 0.000 2.577 269 F HA 0.522 5.050 4.527 0.001 0.000 0.318 269 F C -0.409 175.548 175.800 0.261 0.000 1.065 269 F CA -1.086 57.049 58.000 0.226 0.000 0.929 269 F CB 1.739 40.882 39.000 0.239 0.000 1.237 269 F HN 0.500 nan 8.300 nan 0.000 0.468 270 Y N 1.546 122.050 120.300 0.340 0.000 2.331 270 Y HA 0.727 5.277 4.550 0.001 0.000 0.338 270 Y C -0.727 175.275 175.900 0.170 0.000 0.976 270 Y CA -1.141 57.094 58.100 0.226 0.000 1.137 270 Y CB 1.049 39.639 38.460 0.216 0.000 1.172 270 Y HN 0.731 nan 8.280 nan 0.000 0.478 271 A N 6.030 128.726 122.820 -0.206 0.000 2.506 271 A HA 0.663 4.983 4.320 0.001 0.000 0.320 271 A C 0.058 177.282 177.584 -0.600 0.000 1.424 271 A CA -0.169 51.511 52.037 -0.596 0.000 1.044 271 A CB -0.765 17.931 19.000 -0.507 0.000 1.140 271 A HN 0.976 nan 8.150 nan 0.000 0.538 272 A N 2.304 124.693 122.820 -0.719 0.000 2.407 272 A HA 0.426 4.746 4.320 0.001 0.000 0.248 272 A C 0.583 178.094 177.584 -0.122 0.000 1.082 272 A CA -0.237 51.534 52.037 -0.444 0.000 0.785 272 A CB 0.210 19.163 19.000 -0.079 0.000 1.020 272 A HN 0.745 nan 8.150 nan 0.000 0.489 273 D N 0.622 121.026 120.400 0.007 0.000 2.146 273 D HA 0.079 4.719 4.640 0.001 0.000 0.209 273 D C 0.537 176.913 176.300 0.126 0.000 0.973 273 D CA 1.281 55.302 54.000 0.035 0.000 0.860 273 D CB 0.113 40.950 40.800 0.061 0.000 1.015 273 D HN 0.620 nan 8.370 nan 0.000 0.465 274 R N 0.235 120.845 120.500 0.182 0.000 2.740 274 R HA 0.453 4.793 4.340 0.001 0.000 0.273 274 R C -2.224 174.193 176.300 0.195 0.000 0.998 274 R CA -1.271 54.980 56.100 0.251 0.000 0.900 274 R CB 2.108 32.533 30.300 0.208 0.000 1.223 274 R HN 0.047 nan 8.270 nan 0.000 0.466 275 P HA 0.261 nan 4.420 nan 0.000 0.279 275 P C -1.478 175.971 177.300 0.249 0.000 1.282 275 P CA -0.259 62.907 63.100 0.110 0.000 0.788 275 P CB 0.511 32.223 31.700 0.019 0.000 1.139 276 Y N -3.969 116.378 120.300 0.078 0.000 2.544 276 Y HA 0.633 5.183 4.550 0.001 0.000 0.342 276 Y C 0.031 175.910 175.900 -0.034 0.000 1.062 276 Y CA -1.512 56.565 58.100 -0.038 0.000 1.023 276 Y CB 0.464 38.836 38.460 -0.147 0.000 1.308 276 Y HN 0.544 nan 8.280 nan 0.000 0.457 277 G N 1.637 110.436 108.800 -0.002 0.000 2.491 277 G HA2 0.410 4.371 3.960 0.001 0.000 0.242 277 G HA3 0.410 4.371 3.960 0.001 0.000 0.242 277 G C -1.629 173.290 174.900 0.032 0.000 1.266 277 G CA -0.403 44.692 45.100 -0.009 0.000 0.844 277 G HN 0.763 nan 8.290 nan 0.000 0.571 278 L N 2.385 123.606 121.223 -0.003 0.000 2.457 278 L HA 0.567 4.908 4.340 0.001 0.000 0.266 278 L C -1.180 175.690 176.870 0.000 0.000 0.979 278 L CA -0.758 54.106 54.840 0.040 0.000 0.857 278 L CB 1.490 43.570 42.059 0.035 0.000 1.213 278 L HN 0.315 nan 8.230 nan 0.000 0.418 279 I N 4.263 124.831 120.570 -0.004 0.000 2.354 279 I HA 0.484 4.654 4.170 0.001 0.000 0.292 279 I C -0.243 175.872 176.117 -0.004 0.000 0.989 279 I CA -0.055 61.238 61.300 -0.012 0.000 1.188 279 I CB 1.623 39.608 38.000 -0.024 0.000 1.342 279 I HN 0.562 nan 8.210 nan 0.000 0.457 280 E N 5.201 125.397 120.200 -0.006 0.000 2.293 280 E HA 0.908 5.258 4.350 0.001 0.000 0.270 280 E C -1.231 175.359 176.600 -0.017 0.000 0.879 280 E CA -1.169 55.223 56.400 -0.014 0.000 0.756 280 E CB 2.672 32.359 29.700 -0.021 0.000 1.208 280 E HN 0.604 nan 8.360 nan 0.000 0.428 281 A N 1.350 124.155 122.820 -0.026 0.000 2.601 281 A HA 0.673 4.993 4.320 0.001 0.000 0.291 281 A C -1.186 176.365 177.584 -0.056 0.000 1.075 281 A CA -0.746 51.277 52.037 -0.023 0.000 0.671 281 A CB 2.023 21.039 19.000 0.027 0.000 1.277 281 A HN 0.396 nan 8.150 nan 0.000 0.417 282 T N 1.290 115.808 114.554 -0.061 0.000 2.786 282 T HA 0.588 4.938 4.350 0.001 0.000 0.283 282 T C -0.785 173.901 174.700 -0.025 0.000 0.992 282 T CA 0.000 62.043 62.100 -0.094 0.000 0.954 282 T CB 0.477 69.251 68.868 -0.156 0.000 0.934 282 T HN 0.397 nan 8.240 nan 0.000 0.440 283 I N 4.269 124.823 120.570 -0.026 0.000 2.354 283 I HA 0.410 4.580 4.170 0.001 0.000 0.292 283 I C 0.239 176.350 176.117 -0.009 0.000 0.989 283 I CA -0.339 60.946 61.300 -0.024 0.000 1.188 283 I CB 1.513 39.446 38.000 -0.112 0.000 1.342 283 I HN 0.630 nan 8.210 nan 0.000 0.457 284 Q N 4.990 124.798 119.800 0.014 0.000 2.605 284 Q HA 0.620 4.960 4.340 0.001 0.000 0.296 284 Q C -0.729 175.293 176.000 0.038 0.000 1.056 284 Q CA -1.249 54.575 55.803 0.035 0.000 0.778 284 Q CB 1.832 30.600 28.738 0.051 0.000 1.497 284 Q HN 0.484 nan 8.270 nan 0.000 0.443 285 R N 1.090 121.620 120.500 0.051 0.000 2.347 285 R HA 0.069 4.409 4.340 0.001 0.000 0.304 285 R C -0.342 175.990 176.300 0.053 0.000 1.072 285 R CA -0.069 56.061 56.100 0.049 0.000 0.980 285 R CB 0.766 31.101 30.300 0.059 0.000 0.986 285 R HN 0.749 nan 8.270 nan 0.000 0.448 286 E N 2.861 123.090 120.200 0.049 0.000 2.558 286 E HA -0.075 4.275 4.350 0.001 0.000 0.255 286 E C 0.418 177.048 176.600 0.050 0.000 0.968 286 E CA 1.316 57.746 56.400 0.049 0.000 0.939 286 E CB 0.178 29.905 29.700 0.045 0.000 0.921 286 E HN 0.901 nan 8.360 nan 0.000 0.477 287 G N 3.177 112.008 108.800 0.051 0.000 2.157 287 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 287 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 287 G C 0.107 175.045 174.900 0.062 0.000 0.979 287 G CA 0.329 45.460 45.100 0.052 0.000 0.650 287 G HN 0.820 nan 8.290 nan 0.000 0.529 288 S N -0.676 115.067 115.700 0.071 0.000 2.672 288 S HA 0.713 5.184 4.470 0.001 0.000 0.276 288 S C 0.523 175.184 174.600 0.101 0.000 1.207 288 S CA -0.202 58.051 58.200 0.089 0.000 1.002 288 S CB 1.968 65.225 63.200 0.096 0.000 0.998 288 S HN 0.707 nan 8.310 nan 0.000 0.542 289 R N -0.123 120.455 120.500 0.129 0.000 2.758 289 R HA 0.276 4.616 4.340 0.001 0.000 0.263 289 R C 0.915 177.304 176.300 0.150 0.000 1.010 289 R CA 0.726 56.914 56.100 0.147 0.000 1.114 289 R CB 0.037 30.462 30.300 0.208 0.000 0.985 289 R HN 0.885 nan 8.270 nan 0.000 0.439 290 A N 2.080 124.978 122.820 0.129 0.000 2.192 290 A HA 0.161 4.481 4.320 0.001 0.000 0.208 290 A C 0.670 178.329 177.584 0.126 0.000 1.220 290 A CA 0.908 53.007 52.037 0.104 0.000 0.900 290 A CB 0.217 19.256 19.000 0.065 0.000 0.937 290 A HN 0.861 nan 8.150 nan 0.000 0.487 291 D N -0.617 119.879 120.400 0.160 0.000 2.861 291 D HA 0.427 5.068 4.640 0.001 0.000 0.357 291 D C -0.292 176.149 176.300 0.234 0.000 1.250 291 D CA -0.504 53.605 54.000 0.182 0.000 0.802 291 D CB -0.612 40.250 40.800 0.103 0.000 1.141 291 D HN 0.540 nan 8.370 nan 0.000 0.489 292 H N 0.649 119.888 119.070 0.282 0.000 2.964 292 H HA 0.226 4.783 4.556 0.001 0.000 0.328 292 H C -1.486 173.927 175.328 0.141 0.000 1.030 292 H CA -0.548 55.614 56.048 0.191 0.000 1.445 292 H CB 1.678 31.538 29.762 0.163 0.000 1.449 292 H HN 0.073 nan 8.280 nan 0.000 0.581 293 P HA -0.181 nan 4.420 nan 0.000 0.218 293 P C 1.528 178.837 177.300 0.015 0.000 1.146 293 P CA 1.098 64.161 63.100 -0.061 0.000 0.813 293 P CB 0.085 31.690 31.700 -0.159 0.000 0.778 294 I N -2.167 118.447 120.570 0.074 0.000 2.700 294 I HA -0.153 4.017 4.170 0.001 0.000 0.261 294 I C 0.866 176.844 176.117 -0.231 0.000 1.219 294 I CA 1.096 62.319 61.300 -0.130 0.000 1.463 294 I CB -0.127 37.699 38.000 -0.289 0.000 1.092 294 I HN 0.001 nan 8.210 nan 0.000 0.452 295 W N -0.581 120.773 121.300 0.090 0.000 3.353 295 W HA 0.129 4.789 4.660 0.001 0.000 0.304 295 W C 2.054 178.586 176.519 0.023 0.000 1.273 295 W CA -0.307 57.063 57.345 0.042 0.000 1.773 295 W CB 0.132 29.621 29.460 0.048 0.000 1.095 295 W HN -0.031 nan 8.180 nan 0.000 0.676 296 S N -0.579 115.224 115.700 0.171 0.000 2.526 296 S HA 0.113 4.583 4.470 0.001 0.000 0.220 296 S C 1.086 175.713 174.600 0.045 0.000 1.017 296 S CA 0.483 58.744 58.200 0.102 0.000 0.930 296 S CB -0.859 62.386 63.200 0.075 0.000 0.856 296 S HN 0.445 nan 8.310 nan 0.000 0.497 297 N N 0.000 118.710 118.700 0.016 0.000 1.763 297 N HA 0.000 4.740 4.740 0.001 0.000 0.220 297 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 297 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667