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 1vay_1_C 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 0.000 174.696 174.700 -0.006 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 12 K N 2.277 122.673 120.400 -0.007 0.000 2.250 12 K HA 0.739 5.059 4.320 -0.000 0.000 0.285 12 K C -0.105 176.490 176.600 -0.009 0.000 1.097 12 K CA -0.325 55.957 56.287 -0.008 0.000 0.913 12 K CB 0.186 32.681 32.500 -0.007 0.000 1.179 12 K HN 0.638 nan 8.250 nan 0.000 0.462 13 V N 2.409 122.317 119.914 -0.010 0.000 2.509 13 V HA 0.562 4.682 4.120 -0.000 0.000 0.284 13 V C -0.024 176.061 176.094 -0.014 0.000 1.047 13 V CA -0.701 61.593 62.300 -0.011 0.000 0.952 13 V CB 1.601 33.419 31.823 -0.010 0.000 0.988 13 V HN 0.604 nan 8.190 nan 0.000 0.469 14 V N 4.913 124.817 119.914 -0.018 0.000 2.925 14 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 14 V C -0.422 175.651 176.094 -0.035 0.000 1.104 14 V CA -0.712 61.574 62.300 -0.024 0.000 0.954 14 V CB 2.313 34.124 31.823 -0.021 0.000 1.022 14 V HN 0.699 nan 8.190 nan 0.000 0.427 15 L N 3.400 124.592 121.223 -0.050 0.000 2.278 15 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 15 L C 0.852 177.675 176.870 -0.079 0.000 1.072 15 L CA 0.336 55.123 54.840 -0.089 0.000 0.819 15 L CB 0.687 42.663 42.059 -0.139 0.000 1.176 15 L HN 0.888 nan 8.230 nan 0.000 0.435 16 G N 3.897 112.654 108.800 -0.072 0.000 2.714 16 G HA2 0.201 4.161 3.960 -0.000 0.000 0.197 16 G HA3 0.201 4.161 3.960 -0.000 0.000 0.197 16 G C -0.540 174.329 174.900 -0.052 0.000 1.449 16 G CA -0.526 44.545 45.100 -0.049 0.000 1.065 16 G HN 0.667 nan 8.290 nan 0.000 0.575 17 Q N 0.112 119.894 119.800 -0.029 0.000 2.369 17 Q HA 0.264 4.604 4.340 -0.000 0.000 0.295 17 Q C -0.353 175.633 176.000 -0.023 0.000 1.075 17 Q CA 0.824 56.618 55.803 -0.015 0.000 0.941 17 Q CB 0.362 29.096 28.738 -0.008 0.000 1.260 17 Q HN 0.680 nan 8.270 nan 0.000 0.417 18 N N -0.147 118.559 118.700 0.009 0.000 2.859 18 N HA 0.383 5.123 4.740 -0.000 0.000 0.250 18 N C -1.909 173.653 175.510 0.086 0.000 1.341 18 N CA -0.944 52.121 53.050 0.025 0.000 0.881 18 N CB 1.453 39.911 38.487 -0.049 0.000 1.516 18 N HN 0.584 nan 8.380 nan 0.000 0.503 19 Q N -0.695 119.145 119.800 0.067 0.000 2.522 19 Q HA 0.554 4.894 4.340 -0.000 0.000 0.285 19 Q C -1.912 174.106 176.000 0.029 0.000 0.982 19 Q CA -1.102 54.714 55.803 0.022 0.000 0.805 19 Q CB 2.030 30.718 28.738 -0.083 0.000 1.457 19 Q HN 0.837 nan 8.270 nan 0.000 0.394 20 Y N -1.563 118.577 120.300 -0.266 0.000 2.604 20 Y HA 0.843 5.393 4.550 -0.000 0.000 0.331 20 Y C -0.839 174.883 175.900 -0.296 0.000 1.158 20 Y CA 0.054 57.992 58.100 -0.269 0.000 1.056 20 Y CB 1.296 39.571 38.460 -0.308 0.000 1.330 20 Y HN 1.116 nan 8.280 nan 0.000 0.457 21 G N 1.921 110.447 108.800 -0.458 0.000 2.356 21 G HA2 0.403 4.363 3.960 -0.000 0.000 0.281 21 G HA3 0.403 4.363 3.960 -0.000 0.000 0.281 21 G C -2.157 172.601 174.900 -0.237 0.000 1.246 21 G CA -1.187 43.610 45.100 -0.506 0.000 0.889 21 G HN 0.606 nan 8.290 nan 0.000 0.486 22 K N 0.454 120.727 120.400 -0.211 0.000 2.265 22 K HA 0.775 5.095 4.320 -0.000 0.000 0.267 22 K C 0.056 176.591 176.600 -0.109 0.000 0.994 22 K CA 0.152 56.370 56.287 -0.115 0.000 0.860 22 K CB 1.070 33.526 32.500 -0.073 0.000 1.099 22 K HN 0.937 nan 8.250 nan 0.000 0.448 23 A N 3.580 126.353 122.820 -0.079 0.000 2.306 23 A HA 0.428 4.748 4.320 -0.000 0.000 0.330 23 A C -0.788 176.777 177.584 -0.031 0.000 1.146 23 A CA -0.396 51.601 52.037 -0.067 0.000 0.827 23 A CB 0.111 19.073 19.000 -0.064 0.000 1.178 23 A HN 0.928 nan 8.150 nan 0.000 0.490 24 E N -0.321 119.866 120.200 -0.021 0.000 2.240 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 24 E C -0.887 175.730 176.600 0.028 0.000 1.385 24 E CA 0.370 56.777 56.400 0.012 0.000 0.686 24 E CB -1.405 28.308 29.700 0.022 0.000 1.125 24 E HN 0.371 nan 8.360 nan 0.000 0.359 25 V N 2.535 122.455 119.914 0.011 0.000 2.353 25 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 25 V C 0.774 176.894 176.094 0.044 0.000 1.049 25 V CA -0.327 61.982 62.300 0.015 0.000 0.896 25 V CB 0.927 32.696 31.823 -0.091 0.000 1.025 25 V HN 0.222 nan 8.190 nan 0.000 0.475 26 R N 5.091 125.666 120.500 0.125 0.000 2.296 26 R HA 0.337 4.677 4.340 -0.000 0.000 0.323 26 R C -0.586 175.840 176.300 0.210 0.000 1.067 26 R CA -0.251 55.943 56.100 0.158 0.000 0.946 26 R CB 0.762 31.148 30.300 0.142 0.000 0.991 26 R HN 0.459 nan 8.270 nan 0.000 0.448 27 L N 3.924 125.242 121.223 0.158 0.000 2.365 27 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 27 L C -1.167 175.789 176.870 0.143 0.000 1.000 27 L CA -0.786 54.158 54.840 0.175 0.000 0.819 27 L CB 2.288 44.357 42.059 0.016 0.000 1.284 27 L HN 0.213 nan 8.230 nan 0.000 0.418 28 V N 4.818 124.811 119.914 0.132 0.000 2.482 28 V HA 0.414 4.533 4.120 -0.000 0.000 0.295 28 V C -0.612 175.491 176.094 0.015 0.000 1.026 28 V CA -0.747 61.580 62.300 0.046 0.000 0.856 28 V CB 1.976 33.797 31.823 -0.004 0.000 1.001 28 V HN 0.753 nan 8.190 nan 0.000 0.424 29 K N 4.487 124.869 120.400 -0.030 0.000 2.394 29 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 29 K C -1.249 175.250 176.600 -0.168 0.000 0.967 29 K CA -0.347 55.894 56.287 -0.077 0.000 0.855 29 K CB 1.710 34.154 32.500 -0.093 0.000 1.101 29 K HN 0.392 nan 8.250 nan 0.000 0.433 30 V N 4.002 123.818 119.914 -0.163 0.000 2.427 30 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 30 V C -0.275 175.692 176.094 -0.212 0.000 1.034 30 V CA -0.677 61.502 62.300 -0.201 0.000 0.893 30 V CB 1.719 33.425 31.823 -0.196 0.000 0.982 30 V HN 0.840 nan 8.190 nan 0.000 0.452 31 T N 5.842 120.272 114.554 -0.206 0.000 2.781 31 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 31 T C 0.481 175.053 174.700 -0.213 0.000 1.001 31 T CA -0.488 61.504 62.100 -0.180 0.000 0.950 31 T CB 0.087 68.872 68.868 -0.139 0.000 0.955 31 T HN 0.814 nan 8.240 nan 0.000 0.471 32 R N 1.483 121.824 120.500 -0.266 0.000 2.776 32 R HA 0.236 4.576 4.340 -0.000 0.000 0.391 32 R C 0.615 176.844 176.300 -0.118 0.000 1.116 32 R CA -0.580 55.312 56.100 -0.347 0.000 1.056 32 R CB -0.571 29.285 30.300 -0.739 0.000 1.369 32 R HN 0.369 nan 8.270 nan 0.000 0.590 33 N N 0.202 118.864 118.700 -0.063 0.000 2.216 33 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 33 N C 0.719 176.237 175.510 0.013 0.000 1.017 33 N CA 1.495 54.529 53.050 -0.026 0.000 0.861 33 N CB -0.086 38.384 38.487 -0.027 0.000 0.986 33 N HN 0.443 nan 8.380 nan 0.000 0.428 34 T N -4.535 110.044 114.554 0.042 0.000 2.889 34 T HA 0.721 5.071 4.350 -0.000 0.000 0.278 34 T C 1.009 175.798 174.700 0.147 0.000 0.995 34 T CA -0.484 61.659 62.100 0.071 0.000 0.966 34 T CB 1.334 70.238 68.868 0.059 0.000 1.237 34 T HN 0.105 nan 8.240 nan 0.000 0.591 35 A N -0.094 122.807 122.820 0.135 0.000 2.167 35 A HA 0.216 4.536 4.320 -0.000 0.000 0.214 35 A C 1.574 179.274 177.584 0.194 0.000 1.151 35 A CA 0.395 52.532 52.037 0.168 0.000 0.735 35 A CB -0.604 18.443 19.000 0.079 0.000 0.802 35 A HN 0.653 nan 8.150 nan 0.000 0.467 36 R N 1.562 122.169 120.500 0.179 0.000 2.608 36 R HA 0.183 4.523 4.340 -0.000 0.000 0.277 36 R C -0.575 175.901 176.300 0.294 0.000 1.341 36 R CA -0.156 56.045 56.100 0.167 0.000 1.199 36 R CB -1.260 29.101 30.300 0.101 0.000 1.156 36 R HN 0.631 nan 8.270 nan 0.000 0.558 37 H N 1.788 120.966 119.070 0.180 0.000 2.790 37 H HA 0.091 4.647 4.556 -0.000 0.000 0.358 37 H C -0.093 175.390 175.328 0.258 0.000 1.103 37 H CA -0.125 56.049 56.048 0.210 0.000 1.426 37 H CB 0.988 30.922 29.762 0.286 0.000 1.424 37 H HN 0.414 nan 8.280 nan 0.000 0.599 38 E N 2.158 122.467 120.200 0.183 0.000 2.256 38 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 38 E C -0.510 175.989 176.600 -0.168 0.000 0.892 38 E CA -0.799 55.628 56.400 0.045 0.000 0.775 38 E CB 2.639 32.331 29.700 -0.014 0.000 1.207 38 E HN 0.330 nan 8.360 nan 0.000 0.420 39 I N 1.783 122.155 120.570 -0.331 0.000 2.465 39 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 39 I C -0.295 175.669 176.117 -0.255 0.000 1.014 39 I CA -0.566 60.454 61.300 -0.467 0.000 1.093 39 I CB 1.666 39.072 38.000 -0.990 0.000 1.267 39 I HN 0.359 nan 8.210 nan 0.000 0.431 40 Q N 3.597 123.282 119.800 -0.191 0.000 2.310 40 Q HA 0.399 4.739 4.340 -0.000 0.000 0.270 40 Q C -1.427 174.592 176.000 0.032 0.000 1.025 40 Q CA -0.665 55.109 55.803 -0.048 0.000 0.772 40 Q CB 2.849 31.521 28.738 -0.110 0.000 1.253 40 Q HN 0.397 nan 8.270 nan 0.000 0.450 41 D N 3.448 123.926 120.400 0.131 0.000 2.593 41 D HA 0.537 5.177 4.640 -0.000 0.000 0.251 41 D C -1.432 174.967 176.300 0.165 0.000 1.140 41 D CA -0.238 53.899 54.000 0.229 0.000 0.855 41 D CB 0.948 42.056 40.800 0.512 0.000 1.267 41 D HN 0.435 nan 8.370 nan 0.000 0.532 42 L N 2.678 123.973 121.223 0.121 0.000 2.350 42 L HA 0.531 4.871 4.340 -0.000 0.000 0.260 42 L C -0.057 176.866 176.870 0.089 0.000 1.015 42 L CA -1.003 53.822 54.840 -0.024 0.000 0.821 42 L CB 2.432 44.416 42.059 -0.124 0.000 1.370 42 L HN 0.293 nan 8.230 nan 0.000 0.416 43 N N 0.807 119.512 118.700 0.007 0.000 2.569 43 N HA 0.479 5.219 4.740 -0.000 0.000 0.254 43 N C -1.603 173.899 175.510 -0.014 0.000 1.004 43 N CA -0.336 52.771 53.050 0.094 0.000 0.904 43 N CB 1.514 40.122 38.487 0.203 0.000 1.165 43 N HN 0.258 nan 8.380 nan 0.000 0.513 44 V N 2.228 122.137 119.914 -0.009 0.000 2.472 44 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 44 V C 0.259 176.335 176.094 -0.030 0.000 1.037 44 V CA -0.325 61.964 62.300 -0.018 0.000 0.908 44 V CB 1.630 33.462 31.823 0.014 0.000 0.985 44 V HN 0.525 nan 8.190 nan 0.000 0.454 45 T N 3.056 117.586 114.554 -0.041 0.000 2.841 45 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 45 T C -0.430 174.203 174.700 -0.112 0.000 0.991 45 T CA -0.365 61.685 62.100 -0.083 0.000 0.966 45 T CB 1.484 70.289 68.868 -0.104 0.000 0.962 45 T HN 0.710 nan 8.240 nan 0.000 0.438 46 S N 3.522 119.122 115.700 -0.167 0.000 2.519 46 S HA 0.577 5.047 4.470 -0.000 0.000 0.309 46 S C -1.204 173.090 174.600 -0.511 0.000 1.100 46 S CA -0.628 57.403 58.200 -0.280 0.000 1.059 46 S CB 0.723 63.889 63.200 -0.057 0.000 1.008 46 S HN 0.668 nan 8.310 nan 0.000 0.478 47 Q N 3.519 122.845 119.800 -0.791 0.000 2.331 47 Q HA 0.526 4.866 4.340 -0.000 0.000 0.272 47 Q C -1.306 174.203 176.000 -0.818 0.000 1.062 47 Q CA -0.739 54.626 55.803 -0.730 0.000 0.806 47 Q CB 2.287 30.707 28.738 -0.529 0.000 1.312 47 Q HN 0.628 nan 8.270 nan 0.000 0.431 48 L N 1.594 122.393 121.223 -0.706 0.000 2.331 48 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 48 L C -0.244 176.621 176.870 -0.008 0.000 1.022 48 L CA -0.830 53.798 54.840 -0.353 0.000 0.812 48 L CB 1.426 43.341 42.059 -0.239 0.000 1.257 48 L HN 0.400 nan 8.230 nan 0.000 0.435 49 R N 0.692 121.302 120.500 0.183 0.000 2.621 49 R HA 0.815 5.155 4.340 -0.000 0.000 0.292 49 R C -0.258 176.246 176.300 0.340 0.000 0.969 49 R CA -0.470 55.818 56.100 0.313 0.000 0.887 49 R CB 2.257 32.615 30.300 0.098 0.000 1.180 49 R HN 0.888 nan 8.270 nan 0.000 0.450 50 G N 0.936 109.900 108.800 0.275 0.000 2.452 50 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.224 50 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.224 50 G C -1.747 172.976 174.900 -0.295 0.000 1.208 50 G CA -0.662 44.381 45.100 -0.095 0.000 0.946 50 G HN 0.497 nan 8.290 nan 0.000 0.481 51 D N 0.349 120.511 120.400 -0.396 0.000 2.441 51 D HA 0.547 5.187 4.640 -0.000 0.000 0.221 51 D C -0.342 175.718 176.300 -0.400 0.000 1.156 51 D CA -0.488 53.377 54.000 -0.226 0.000 0.896 51 D CB -0.285 40.526 40.800 0.018 0.000 1.028 51 D HN 0.195 nan 8.370 nan 0.000 0.509 52 F N 1.995 122.029 119.950 0.140 0.000 2.805 52 F HA 0.200 4.727 4.527 -0.000 0.000 0.317 52 F C 1.747 177.593 175.800 0.076 0.000 1.146 52 F CA -0.615 57.443 58.000 0.097 0.000 1.265 52 F CB 0.542 39.642 39.000 0.166 0.000 0.992 52 F HN 0.258 nan 8.300 nan 0.000 0.511 53 E N 1.982 122.233 120.200 0.085 0.000 2.049 53 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 53 E C 2.304 178.915 176.600 0.019 0.000 1.007 53 E CA 2.039 58.455 56.400 0.027 0.000 0.809 53 E CB -0.093 29.589 29.700 -0.030 0.000 0.749 53 E HN 0.333 nan 8.360 nan 0.000 0.450 54 A N 0.463 123.238 122.820 -0.074 0.000 1.969 54 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 54 A C 2.398 179.934 177.584 -0.080 0.000 1.169 54 A CA 1.814 53.788 52.037 -0.106 0.000 0.635 54 A CB -0.886 17.987 19.000 -0.212 0.000 0.810 54 A HN 0.401 nan 8.150 nan 0.000 0.445 55 A N -0.528 122.256 122.820 -0.060 0.000 1.902 55 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 55 A C 1.974 179.474 177.584 -0.140 0.000 1.181 55 A CA 2.015 53.983 52.037 -0.116 0.000 0.623 55 A CB -0.805 18.110 19.000 -0.141 0.000 0.818 55 A HN 0.656 nan 8.150 nan 0.000 0.443 56 H N -0.554 118.469 119.070 -0.078 0.000 2.372 56 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 56 H C 2.561 177.854 175.328 -0.059 0.000 1.065 56 H CA 2.055 58.062 56.048 -0.068 0.000 1.364 56 H CB -0.233 29.504 29.762 -0.043 0.000 1.406 56 H HN 0.649 nan 8.280 nan 0.000 0.521 57 T N -3.021 111.578 114.554 0.075 0.000 3.043 57 T HA 0.256 4.606 4.350 -0.000 0.000 0.263 57 T C 1.726 176.416 174.700 -0.017 0.000 1.094 57 T CA 0.685 62.795 62.100 0.018 0.000 1.127 57 T CB 0.194 69.065 68.868 0.004 0.000 0.905 57 T HN 0.313 nan 8.240 nan 0.000 0.490 58 A N -0.215 122.583 122.820 -0.037 0.000 2.548 58 A HA 0.710 5.030 4.320 -0.000 0.000 0.236 58 A C 1.734 179.280 177.584 -0.064 0.000 1.246 58 A CA 0.474 52.481 52.037 -0.050 0.000 0.993 58 A CB -0.109 18.857 19.000 -0.057 0.000 1.209 58 A HN 1.279 nan 8.150 nan 0.000 0.570 59 G N 0.432 109.184 108.800 -0.081 0.000 2.143 59 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.249 59 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.249 59 G C -0.139 174.701 174.900 -0.100 0.000 0.981 59 G CA 0.398 45.441 45.100 -0.095 0.000 0.665 59 G HN 0.742 nan 8.290 nan 0.000 0.528 60 D N 0.399 120.735 120.400 -0.107 0.000 2.336 60 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 60 D C 1.137 177.354 176.300 -0.139 0.000 1.213 60 D CA -0.501 53.429 54.000 -0.117 0.000 0.870 60 D CB 0.129 40.849 40.800 -0.134 0.000 1.076 60 D HN 0.097 nan 8.370 nan 0.000 0.483 61 N N 3.251 121.882 118.700 -0.115 0.000 2.314 61 N HA 0.059 4.799 4.740 -0.000 0.000 0.200 61 N C 1.293 176.750 175.510 -0.088 0.000 1.135 61 N CA 0.136 53.118 53.050 -0.112 0.000 0.835 61 N CB 0.656 39.085 38.487 -0.097 0.000 0.989 61 N HN 0.519 nan 8.380 nan 0.000 0.478 62 A N 0.456 123.213 122.820 -0.105 0.000 1.986 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 62 A C 1.466 178.950 177.584 -0.167 0.000 1.171 62 A CA 1.527 53.511 52.037 -0.089 0.000 0.640 62 A CB -0.489 18.462 19.000 -0.081 0.000 0.811 62 A HN 0.266 nan 8.150 nan 0.000 0.451 63 H N -1.476 117.282 119.070 -0.521 0.000 2.553 63 H HA 0.228 4.784 4.556 -0.000 0.000 0.265 63 H C 0.182 175.474 175.328 -0.060 0.000 0.964 63 H CA 0.031 55.541 56.048 -0.898 0.000 1.156 63 H CB -0.120 29.077 29.762 -0.943 0.000 1.411 63 H HN 0.175 nan 8.280 nan 0.000 0.558 64 V N 2.512 122.480 119.914 0.091 0.000 2.326 64 V HA 0.016 4.136 4.120 -0.000 0.000 0.249 64 V C 0.278 176.463 176.094 0.151 0.000 1.114 64 V CA -0.405 61.942 62.300 0.077 0.000 1.028 64 V CB -0.057 31.666 31.823 -0.166 0.000 1.170 64 V HN -0.014 nan 8.190 nan 0.000 0.494 65 V N 5.376 125.446 119.914 0.260 0.000 2.425 65 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 65 V C 1.219 177.407 176.094 0.156 0.000 1.017 65 V CA -0.033 62.326 62.300 0.098 0.000 1.062 65 V CB 0.388 32.120 31.823 -0.151 0.000 0.997 65 V HN 0.943 nan 8.190 nan 0.000 0.476 66 A N 4.675 127.566 122.820 0.119 0.000 2.587 66 A HA 0.150 4.470 4.320 -0.000 0.000 0.235 66 A C 1.746 179.380 177.584 0.082 0.000 1.044 66 A CA 0.618 52.717 52.037 0.103 0.000 0.754 66 A CB 0.029 19.075 19.000 0.076 0.000 0.968 66 A HN 1.152 nan 8.150 nan 0.000 0.509 67 T N -0.287 114.312 114.554 0.075 0.000 2.833 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 67 T C 1.273 175.979 174.700 0.009 0.000 1.054 67 T CA 1.916 64.012 62.100 -0.007 0.000 1.135 67 T CB -0.443 68.424 68.868 -0.003 0.000 0.869 67 T HN 0.736 nan 8.240 nan 0.000 0.466 68 D N 1.129 121.552 120.400 0.039 0.000 2.144 68 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 68 D C 2.155 178.501 176.300 0.076 0.000 0.984 68 D CA 1.581 55.614 54.000 0.055 0.000 0.834 68 D CB -0.446 40.386 40.800 0.053 0.000 0.955 68 D HN 0.406 nan 8.370 nan 0.000 0.465 69 T N -0.269 114.338 114.554 0.089 0.000 2.788 69 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 69 T C 1.861 176.658 174.700 0.161 0.000 1.044 69 T CA 1.066 63.244 62.100 0.131 0.000 1.139 69 T CB -0.213 68.754 68.868 0.165 0.000 0.867 69 T HN 0.293 nan 8.240 nan 0.000 0.454 70 Q N 0.534 120.404 119.800 0.117 0.000 2.124 70 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 70 Q C 2.409 178.454 176.000 0.076 0.000 0.977 70 Q CA 1.089 56.966 55.803 0.123 0.000 0.850 70 Q CB -0.128 28.503 28.738 -0.178 0.000 0.901 70 Q HN 0.434 nan 8.270 nan 0.000 0.429 71 K N 0.764 121.188 120.400 0.040 0.000 2.026 71 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 71 K C 1.592 178.242 176.600 0.084 0.000 1.048 71 K CA 1.355 57.662 56.287 0.034 0.000 0.929 71 K CB 0.050 32.606 32.500 0.093 0.000 0.713 71 K HN 0.114 nan 8.250 nan 0.000 0.439 72 N N 0.444 119.222 118.700 0.129 0.000 2.149 72 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 72 N C 1.632 177.173 175.510 0.051 0.000 1.019 72 N CA 1.844 54.983 53.050 0.148 0.000 0.857 72 N CB -0.700 37.853 38.487 0.110 0.000 0.997 72 N HN 0.274 nan 8.380 nan 0.000 0.426 73 T N 0.628 115.147 114.554 -0.058 0.000 2.821 73 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 73 T C 2.156 176.584 174.700 -0.454 0.000 1.046 73 T CA 0.704 62.576 62.100 -0.381 0.000 1.139 73 T CB -0.280 68.307 68.868 -0.468 0.000 0.871 73 T HN -0.016 nan 8.240 nan 0.000 0.454 74 V N 0.406 120.181 119.914 -0.231 0.000 2.287 74 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 74 V C 2.148 178.262 176.094 0.032 0.000 1.053 74 V CA 1.630 63.845 62.300 -0.142 0.000 1.027 74 V CB -0.804 30.882 31.823 -0.229 0.000 0.646 74 V HN 0.459 nan 8.190 nan 0.000 0.447 75 Y N 0.526 120.891 120.300 0.110 0.000 2.263 75 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 75 Y C 2.498 178.476 175.900 0.129 0.000 1.130 75 Y CA 0.881 59.050 58.100 0.116 0.000 1.179 75 Y CB -1.059 37.440 38.460 0.066 0.000 0.998 75 Y HN 0.169 nan 8.280 nan 0.000 0.532 76 A N -0.093 122.862 122.820 0.224 0.000 1.858 76 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 76 A C 2.191 179.984 177.584 0.349 0.000 1.190 76 A CA 1.467 53.628 52.037 0.206 0.000 0.617 76 A CB -1.362 17.703 19.000 0.107 0.000 0.827 76 A HN 0.493 nan 8.150 nan 0.000 0.443 77 F N -0.026 119.977 119.950 0.088 0.000 2.171 77 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 77 F C 2.874 178.871 175.800 0.328 0.000 1.090 77 F CA 0.314 58.396 58.000 0.136 0.000 1.293 77 F CB -0.116 38.898 39.000 0.024 0.000 1.013 77 F HN 0.335 nan 8.300 nan 0.000 0.486 78 A N 0.542 123.702 122.820 0.566 0.000 1.940 78 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 78 A C 1.976 179.710 177.584 0.250 0.000 1.176 78 A CA 1.784 54.041 52.037 0.368 0.000 0.631 78 A CB -0.723 18.410 19.000 0.220 0.000 0.814 78 A HN 0.276 nan 8.150 nan 0.000 0.446 79 R N 0.771 121.400 120.500 0.216 0.000 2.170 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 79 R C 0.714 177.061 176.300 0.078 0.000 1.145 79 R CA 2.055 58.228 56.100 0.121 0.000 0.984 79 R CB -0.602 29.767 30.300 0.115 0.000 0.869 79 R HN 0.525 nan 8.270 nan 0.000 0.455 80 D N -0.341 120.124 120.400 0.108 0.000 2.340 80 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 80 D C 0.555 176.875 176.300 0.034 0.000 1.039 80 D CA 1.062 55.092 54.000 0.050 0.000 0.866 80 D CB 0.144 40.959 40.800 0.024 0.000 0.913 80 D HN 0.431 nan 8.370 nan 0.000 0.523 81 G N 1.375 110.204 108.800 0.049 0.000 2.819 81 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.682 81 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.682 81 G C -0.544 174.377 174.900 0.036 0.000 1.481 81 G CA -0.407 44.618 45.100 -0.124 0.000 0.904 81 G HN 0.226 nan 8.290 nan 0.000 0.563 82 F N -2.436 117.483 119.950 -0.052 0.000 2.619 82 F HA 0.842 5.369 4.527 -0.000 0.000 0.308 82 F C 0.799 176.591 175.800 -0.015 0.000 1.097 82 F CA -0.511 57.486 58.000 -0.005 0.000 0.953 82 F CB 0.896 39.912 39.000 0.026 0.000 1.287 82 F HN 1.079 nan 8.300 nan 0.000 0.446 83 A N 0.670 123.578 122.820 0.146 0.000 1.874 83 A HA 0.332 4.652 4.320 -0.000 0.000 0.214 83 A C 0.973 178.645 177.584 0.146 0.000 1.189 83 A CA 1.796 53.884 52.037 0.085 0.000 0.615 83 A CB -0.728 18.329 19.000 0.096 0.000 0.830 83 A HN 1.043 nan 8.150 nan 0.000 0.443 84 T N -6.302 108.392 114.554 0.234 0.000 2.838 84 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 84 T C 0.665 175.476 174.700 0.186 0.000 1.113 84 T CA 0.286 62.508 62.100 0.203 0.000 1.008 84 T CB 1.102 70.076 68.868 0.176 0.000 1.259 84 T HN -0.064 nan 8.240 nan 0.000 0.520 85 T N 0.672 115.253 114.554 0.045 0.000 2.777 85 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 85 T C 1.664 176.272 174.700 -0.153 0.000 1.040 85 T CA 1.771 63.829 62.100 -0.070 0.000 1.141 85 T CB -0.428 68.364 68.868 -0.128 0.000 0.868 85 T HN 0.736 nan 8.240 nan 0.000 0.444 86 E N 1.091 121.086 120.200 -0.341 0.000 2.077 86 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 86 E C 2.144 178.538 176.600 -0.343 0.000 0.989 86 E CA 1.051 57.106 56.400 -0.574 0.000 0.800 86 E CB -0.178 28.550 29.700 -1.621 0.000 0.746 86 E HN 0.616 nan 8.360 nan 0.000 0.452 87 E N -0.188 119.905 120.200 -0.178 0.000 2.038 87 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 87 E C 1.888 178.491 176.600 0.003 0.000 1.000 87 E CA 1.149 57.544 56.400 -0.008 0.000 0.803 87 E CB -0.260 29.512 29.700 0.119 0.000 0.750 87 E HN 0.271 nan 8.360 nan 0.000 0.448 88 F N 1.548 121.401 119.950 -0.162 0.000 2.091 88 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 88 F C 2.052 177.718 175.800 -0.224 0.000 1.103 88 F CA 1.515 59.358 58.000 -0.262 0.000 1.228 88 F CB -0.336 38.262 39.000 -0.669 0.000 0.984 88 F HN 0.044 nan 8.300 nan 0.000 0.477 89 L N -0.640 120.455 121.223 -0.214 0.000 2.046 89 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 89 L C 2.542 179.225 176.870 -0.312 0.000 1.077 89 L CA 1.156 55.839 54.840 -0.263 0.000 0.747 89 L CB -0.891 41.095 42.059 -0.121 0.000 0.896 89 L HN 0.205 nan 8.230 nan 0.000 0.432 90 L N -0.391 120.696 121.223 -0.226 0.000 2.079 90 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 90 L C 2.886 179.604 176.870 -0.254 0.000 1.081 90 L CA 1.294 56.015 54.840 -0.198 0.000 0.752 90 L CB -0.468 41.527 42.059 -0.107 0.000 0.896 90 L HN 0.265 nan 8.230 nan 0.000 0.433 91 R N 0.428 120.775 120.500 -0.254 0.000 2.066 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 91 R C 2.362 178.519 176.300 -0.238 0.000 1.131 91 R CA 1.327 57.278 56.100 -0.248 0.000 0.955 91 R CB -0.224 29.919 30.300 -0.261 0.000 0.851 91 R HN 0.280 nan 8.270 nan 0.000 0.432 92 L N -0.177 120.820 121.223 -0.376 0.000 2.042 92 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 92 L C 2.587 179.028 176.870 -0.716 0.000 1.076 92 L CA 1.502 56.076 54.840 -0.443 0.000 0.749 92 L CB -0.785 40.912 42.059 -0.604 0.000 0.893 92 L HN 0.478 nan 8.230 nan 0.000 0.432 93 G N 0.122 108.232 108.800 -1.149 0.000 2.421 93 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 93 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 93 G C 1.679 176.223 174.900 -0.593 0.000 1.171 93 G CA 0.651 44.828 45.100 -1.539 0.000 0.775 93 G HN 0.321 nan 8.290 nan 0.000 0.543 94 K N -0.459 119.734 120.400 -0.344 0.000 2.057 94 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 94 K C 2.225 178.733 176.600 -0.153 0.000 1.050 94 K CA 1.248 57.425 56.287 -0.183 0.000 0.935 94 K CB -0.315 32.097 32.500 -0.147 0.000 0.715 94 K HN 0.490 nan 8.250 nan 0.000 0.439 95 H N 0.240 119.163 119.070 -0.244 0.000 2.319 95 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 95 H C 1.615 176.773 175.328 -0.282 0.000 1.092 95 H CA 1.957 57.848 56.048 -0.262 0.000 1.302 95 H CB -0.170 29.453 29.762 -0.233 0.000 1.373 95 H HN 0.092 nan 8.280 nan 0.000 0.497 96 F N 0.382 120.225 119.950 -0.178 0.000 2.163 96 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 96 F C 2.947 178.765 175.800 0.030 0.000 1.094 96 F CA 1.662 59.654 58.000 -0.012 0.000 1.290 96 F CB -0.994 38.154 39.000 0.246 0.000 1.017 96 F HN 0.399 nan 8.300 nan 0.000 0.483 97 T N -1.926 112.729 114.554 0.170 0.000 2.777 97 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 97 T C 1.622 176.295 174.700 -0.046 0.000 1.040 97 T CA 1.566 63.727 62.100 0.101 0.000 1.141 97 T CB -0.573 68.355 68.868 0.099 0.000 0.868 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 E N 1.110 121.233 120.200 -0.129 0.000 2.216 98 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 98 E C 2.509 178.914 176.600 -0.324 0.000 0.988 98 E CA 0.549 56.836 56.400 -0.189 0.000 0.834 98 E CB -0.385 29.213 29.700 -0.169 0.000 0.772 98 E HN 0.683 nan 8.360 nan 0.000 0.479 99 G N 0.703 109.205 108.800 -0.497 0.000 2.484 99 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 99 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 99 G C 0.219 174.380 174.900 -1.232 0.000 1.130 99 G CA 0.295 44.853 45.100 -0.903 0.000 0.784 99 G HN 0.019 nan 8.290 nan 0.000 0.543 100 F N -0.235 119.454 119.950 -0.436 0.000 2.547 100 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 100 F C 0.285 175.647 175.800 -0.730 0.000 1.121 100 F CA -1.316 56.211 58.000 -0.789 0.000 0.911 100 F CB 1.919 40.282 39.000 -1.062 0.000 1.179 100 F HN -0.189 nan 8.300 nan 0.000 0.443 101 D N 1.690 121.763 120.400 -0.545 0.000 2.097 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 101 D C 1.894 178.093 176.300 -0.170 0.000 0.989 101 D CA 1.772 55.628 54.000 -0.240 0.000 0.827 101 D CB -0.313 40.457 40.800 -0.050 0.000 0.966 101 D HN 0.777 nan 8.370 nan 0.000 0.456 102 W N 1.053 122.303 121.300 -0.083 0.000 2.848 102 W HA 0.150 4.810 4.660 -0.000 0.000 0.241 102 W C 0.030 176.457 176.519 -0.153 0.000 1.289 102 W CA -0.190 57.055 57.345 -0.166 0.000 1.396 102 W CB -0.647 28.595 29.460 -0.364 0.000 1.138 102 W HN -0.322 nan 8.180 nan 0.000 0.677 103 V N 3.334 123.087 119.914 -0.269 0.000 2.288 103 V HA 0.090 4.210 4.120 -0.000 0.000 0.266 103 V C 1.350 177.459 176.094 0.024 0.000 1.048 103 V CA 0.429 62.704 62.300 -0.042 0.000 0.842 103 V CB 0.404 32.252 31.823 0.042 0.000 1.064 103 V HN 0.323 nan 8.190 nan 0.000 0.472 104 T N 0.635 115.220 114.554 0.052 0.000 3.081 104 T HA 0.449 4.799 4.350 -0.000 0.000 0.255 104 T C 0.837 175.598 174.700 0.101 0.000 1.113 104 T CA 0.596 62.731 62.100 0.058 0.000 1.082 104 T CB 0.515 69.408 68.868 0.041 0.000 0.939 104 T HN 0.915 nan 8.240 nan 0.000 0.506 105 G N -1.199 107.693 108.800 0.153 0.000 2.364 105 G HA2 0.579 4.539 3.960 -0.000 0.000 0.286 105 G HA3 0.579 4.539 3.960 -0.000 0.000 0.286 105 G C -0.541 174.463 174.900 0.173 0.000 1.241 105 G CA -0.143 45.078 45.100 0.201 0.000 0.887 105 G HN 0.974 nan 8.290 nan 0.000 0.484 106 G N -1.313 107.472 108.800 -0.025 0.000 2.327 106 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 106 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 106 G C -1.778 172.627 174.900 -0.826 0.000 1.290 106 G CA -0.122 44.626 45.100 -0.587 0.000 0.857 106 G HN 0.808 nan 8.290 nan 0.000 0.520 107 R N -0.169 119.606 120.500 -1.208 0.000 2.514 107 R HA 0.490 4.830 4.340 -0.000 0.000 0.296 107 R C -1.641 174.089 176.300 -0.950 0.000 1.012 107 R CA -0.799 54.852 56.100 -0.747 0.000 0.897 107 R CB 1.168 31.218 30.300 -0.417 0.000 1.184 107 R HN 0.530 nan 8.270 nan 0.000 0.440 108 W N 3.653 124.884 121.300 -0.115 0.000 2.538 108 W HA 0.646 5.306 4.660 -0.000 0.000 0.322 108 W C -0.624 175.813 176.519 -0.135 0.000 1.028 108 W CA -0.751 56.515 57.345 -0.131 0.000 1.228 108 W CB 2.122 31.508 29.460 -0.123 0.000 1.356 108 W HN 0.619 nan 8.180 nan 0.000 0.452 109 A N 2.113 124.934 122.820 0.003 0.000 2.479 109 A HA 1.032 5.352 4.320 -0.000 0.000 0.296 109 A C -1.311 176.239 177.584 -0.056 0.000 1.121 109 A CA -0.600 51.407 52.037 -0.051 0.000 0.743 109 A CB 1.938 20.883 19.000 -0.092 0.000 1.323 109 A HN 0.769 nan 8.150 nan 0.000 0.415 110 A N 0.065 122.825 122.820 -0.101 0.000 2.612 110 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 110 A C -1.259 176.194 177.584 -0.218 0.000 1.075 110 A CA -0.437 51.520 52.037 -0.134 0.000 0.680 110 A CB 1.174 20.102 19.000 -0.119 0.000 1.279 110 A HN 0.791 nan 8.150 nan 0.000 0.411 111 Q N 0.317 119.927 119.800 -0.318 0.000 2.342 111 Q HA 0.551 4.891 4.340 -0.000 0.000 0.267 111 Q C -0.980 174.541 176.000 -0.798 0.000 1.038 111 Q CA -0.485 54.995 55.803 -0.538 0.000 0.832 111 Q CB 2.416 30.802 28.738 -0.587 0.000 1.323 111 Q HN 0.696 nan 8.270 nan 0.000 0.448 112 Q N 2.666 121.957 119.800 -0.849 0.000 2.333 112 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 112 Q C -1.587 173.754 176.000 -1.099 0.000 1.007 112 Q CA -0.421 54.889 55.803 -0.822 0.000 0.810 112 Q CB 0.898 29.276 28.738 -0.600 0.000 1.264 112 Q HN 0.513 nan 8.270 nan 0.000 0.452 113 F N 3.514 123.212 119.950 -0.419 0.000 2.410 113 F HA 0.411 4.938 4.527 -0.000 0.000 0.349 113 F C -0.281 175.279 175.800 -0.400 0.000 1.117 113 F CA -0.754 56.990 58.000 -0.427 0.000 1.104 113 F CB 0.799 39.677 39.000 -0.205 0.000 1.122 113 F HN 0.440 nan 8.300 nan 0.000 0.483 114 F N 1.608 121.605 119.950 0.079 0.000 2.396 114 F HA 0.336 4.863 4.527 -0.000 0.000 0.343 114 F C -0.527 175.244 175.800 -0.049 0.000 1.104 114 F CA -0.667 57.374 58.000 0.069 0.000 1.161 114 F CB 0.768 39.809 39.000 0.068 0.000 1.146 114 F HN 0.385 nan 8.300 nan 0.000 0.522 115 W N 2.226 123.692 121.300 0.276 0.000 2.819 115 W HA 0.415 5.075 4.660 -0.000 0.000 0.337 115 W C -1.019 175.642 176.519 0.238 0.000 1.077 115 W CA -0.597 56.864 57.345 0.194 0.000 1.226 115 W CB 1.483 30.974 29.460 0.051 0.000 1.419 115 W HN 0.305 nan 8.180 nan 0.000 0.502 116 D N 1.556 122.258 120.400 0.503 0.000 2.340 116 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 116 D C -0.132 176.428 176.300 0.435 0.000 1.001 116 D CA -0.925 53.304 54.000 0.382 0.000 0.888 116 D CB 1.635 42.573 40.800 0.229 0.000 1.310 116 D HN 0.137 nan 8.370 nan 0.000 0.474 117 R N 0.523 121.202 120.500 0.298 0.000 2.582 117 R HA 0.321 4.661 4.340 -0.000 0.000 0.271 117 R C 0.072 176.401 176.300 0.048 0.000 1.078 117 R CA -0.543 55.606 56.100 0.082 0.000 1.127 117 R CB 0.862 31.154 30.300 -0.013 0.000 1.038 117 R HN 0.313 nan 8.270 nan 0.000 0.500 118 I N 2.934 123.481 120.570 -0.038 0.000 2.312 118 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 118 I C 0.149 176.271 176.117 0.008 0.000 1.031 118 I CA -0.146 61.155 61.300 0.003 0.000 1.293 118 I CB 0.157 38.140 38.000 -0.028 0.000 1.403 118 I HN 0.774 nan 8.210 nan 0.000 0.484 119 N N 4.556 123.266 118.700 0.016 0.000 2.714 119 N HA -0.261 4.479 4.740 -0.000 0.000 0.252 119 N C 0.135 175.635 175.510 -0.016 0.000 1.014 119 N CA 0.769 53.822 53.050 0.005 0.000 0.735 119 N CB -0.905 37.585 38.487 0.005 0.000 0.924 119 N HN 0.732 nan 8.380 nan 0.000 0.540 120 D N -1.135 119.258 120.400 -0.013 0.000 2.882 120 D HA -0.286 4.354 4.640 -0.000 0.000 0.229 120 D C -0.064 176.189 176.300 -0.079 0.000 1.167 120 D CA 1.090 55.071 54.000 -0.032 0.000 0.759 120 D CB -0.742 40.039 40.800 -0.031 0.000 1.088 120 D HN 0.610 nan 8.370 nan 0.000 0.425 121 H N 0.310 119.255 119.070 -0.207 0.000 2.871 121 H HA 0.021 4.577 4.556 -0.000 0.000 0.355 121 H C 0.996 176.098 175.328 -0.376 0.000 1.092 121 H CA 0.844 56.709 56.048 -0.305 0.000 1.420 121 H CB 0.929 30.473 29.762 -0.364 0.000 1.400 121 H HN 0.084 nan 8.280 nan 0.000 0.604 122 D N 1.048 121.307 120.400 -0.235 0.000 2.178 122 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 122 D C 1.026 177.284 176.300 -0.069 0.000 0.974 122 D CA 1.490 55.408 54.000 -0.136 0.000 0.841 122 D CB 0.066 40.750 40.800 -0.193 0.000 0.953 122 D HN 0.761 nan 8.370 nan 0.000 0.478 123 H N -2.675 116.411 119.070 0.028 0.000 3.064 123 H HA 0.679 5.235 4.556 -0.000 0.000 0.232 123 H C -0.938 174.089 175.328 -0.501 0.000 1.308 123 H CA -0.515 55.382 56.048 -0.252 0.000 1.010 123 H CB -0.116 29.452 29.762 -0.323 0.000 2.408 123 H HN -0.059 nan 8.280 nan 0.000 0.599 124 A N 1.397 123.653 122.820 -0.940 0.000 2.353 124 A HA 0.631 4.951 4.320 -0.000 0.000 0.299 124 A C -1.662 175.485 177.584 -0.728 0.000 1.089 124 A CA -0.480 51.134 52.037 -0.705 0.000 0.736 124 A CB 1.168 19.641 19.000 -0.879 0.000 1.195 124 A HN 0.228 nan 8.150 nan 0.000 0.447 125 F N 0.657 120.619 119.950 0.020 0.000 2.640 125 F HA 0.802 5.329 4.527 -0.000 0.000 0.324 125 F C 0.616 176.615 175.800 0.332 0.000 1.077 125 F CA -0.611 57.495 58.000 0.177 0.000 0.965 125 F CB 2.200 41.317 39.000 0.196 0.000 1.351 125 F HN 0.604 nan 8.300 nan 0.000 0.487 126 S N 0.407 116.478 115.700 0.619 0.000 2.570 126 S HA 0.648 5.118 4.470 -0.000 0.000 0.286 126 S C -1.065 173.712 174.600 0.296 0.000 1.099 126 S CA -1.110 57.347 58.200 0.429 0.000 0.913 126 S CB 2.237 65.561 63.200 0.207 0.000 1.085 126 S HN 0.581 nan 8.310 nan 0.000 0.480 127 R N 1.530 121.921 120.500 -0.181 0.000 2.441 127 R HA 0.284 4.624 4.340 -0.000 0.000 0.284 127 R C -0.613 175.546 176.300 -0.234 0.000 1.070 127 R CA -0.278 55.446 56.100 -0.626 0.000 1.047 127 R CB 0.540 30.265 30.300 -0.958 0.000 1.016 127 R HN 0.798 nan 8.270 nan 0.000 0.477 128 N N 2.425 121.032 118.700 -0.156 0.000 2.527 128 N HA 0.076 4.816 4.740 -0.000 0.000 0.236 128 N C -0.333 175.183 175.510 0.010 0.000 0.999 128 N CA -0.122 52.930 53.050 0.003 0.000 0.935 128 N CB 0.696 39.252 38.487 0.116 0.000 1.132 128 N HN 0.384 nan 8.380 nan 0.000 0.511 129 K N 1.102 121.487 120.400 -0.026 0.000 2.417 129 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 129 K C 0.912 177.537 176.600 0.041 0.000 1.023 129 K CA 0.011 56.291 56.287 -0.012 0.000 1.122 129 K CB 0.375 32.838 32.500 -0.062 0.000 0.850 129 K HN 0.368 nan 8.250 nan 0.000 0.521 130 S N 1.542 117.280 115.700 0.064 0.000 2.469 130 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 130 S C 0.387 175.043 174.600 0.094 0.000 0.998 130 S CA 0.933 59.169 58.200 0.060 0.000 0.957 130 S CB -0.281 62.947 63.200 0.048 0.000 0.764 130 S HN 0.527 nan 8.310 nan 0.000 0.514 131 E N -1.056 119.248 120.200 0.174 0.000 2.388 131 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 131 E C -1.900 174.864 176.600 0.274 0.000 1.019 131 E CA -0.921 55.611 56.400 0.219 0.000 0.806 131 E CB 1.401 31.261 29.700 0.267 0.000 1.246 131 E HN -0.119 nan 8.360 nan 0.000 0.443 132 V N 1.524 121.553 119.914 0.191 0.000 2.487 132 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 132 V C -0.147 175.974 176.094 0.045 0.000 1.028 132 V CA -0.785 61.542 62.300 0.044 0.000 0.860 132 V CB 1.601 33.439 31.823 0.024 0.000 0.991 132 V HN 0.685 nan 8.190 nan 0.000 0.427 133 R N 2.941 123.357 120.500 -0.140 0.000 2.349 133 R HA 0.689 5.029 4.340 -0.000 0.000 0.299 133 R C -0.112 176.051 176.300 -0.227 0.000 1.027 133 R CA -0.042 56.004 56.100 -0.090 0.000 0.958 133 R CB 1.403 31.491 30.300 -0.355 0.000 1.047 133 R HN 0.903 nan 8.270 nan 0.000 0.468 134 T N 0.156 114.627 114.554 -0.138 0.000 2.916 134 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 134 T C -1.000 173.582 174.700 -0.195 0.000 1.064 134 T CA -0.809 61.179 62.100 -0.186 0.000 1.011 134 T CB 2.007 70.788 68.868 -0.145 0.000 1.152 134 T HN 0.703 nan 8.240 nan 0.000 0.510 135 A N 0.844 123.550 122.820 -0.190 0.000 2.540 135 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 135 A C -1.390 176.101 177.584 -0.155 0.000 1.056 135 A CA -0.735 51.191 52.037 -0.186 0.000 0.700 135 A CB 1.727 20.617 19.000 -0.184 0.000 1.280 135 A HN 1.033 nan 8.150 nan 0.000 0.398 136 V N 2.212 122.031 119.914 -0.157 0.000 2.638 136 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 136 V C -1.082 174.959 176.094 -0.088 0.000 1.052 136 V CA -0.505 61.722 62.300 -0.122 0.000 0.885 136 V CB 1.678 33.406 31.823 -0.158 0.000 0.999 136 V HN 0.973 nan 8.190 nan 0.000 0.424 137 L N 3.889 125.113 121.223 0.001 0.000 2.362 137 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 137 L C -0.533 176.422 176.870 0.142 0.000 0.998 137 L CA 0.112 54.999 54.840 0.079 0.000 0.820 137 L CB 1.715 43.863 42.059 0.147 0.000 1.270 137 L HN 0.830 nan 8.230 nan 0.000 0.415 138 E N 5.193 125.453 120.200 0.100 0.000 2.246 138 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 138 E C -1.596 175.099 176.600 0.158 0.000 0.880 138 E CA -0.533 55.922 56.400 0.092 0.000 0.762 138 E CB 1.457 31.156 29.700 -0.002 0.000 1.180 138 E HN 0.698 nan 8.360 nan 0.000 0.416 139 I N 2.849 123.562 120.570 0.239 0.000 2.404 139 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 139 I C -0.396 175.808 176.117 0.145 0.000 0.992 139 I CA -0.676 60.754 61.300 0.218 0.000 1.149 139 I CB 2.054 40.242 38.000 0.314 0.000 1.315 139 I HN 0.341 nan 8.210 nan 0.000 0.446 140 S N 4.651 120.410 115.700 0.098 0.000 2.652 140 S HA 0.642 5.112 4.470 -0.000 0.000 0.252 140 S C 0.189 174.821 174.600 0.054 0.000 1.219 140 S CA 0.265 58.504 58.200 0.064 0.000 1.151 140 S CB 0.493 63.713 63.200 0.033 0.000 1.080 140 S HN 1.141 nan 8.310 nan 0.000 0.481 141 G N 4.220 113.054 108.800 0.055 0.000 2.565 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.295 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.295 141 G C 1.169 176.093 174.900 0.038 0.000 1.165 141 G CA 0.937 46.060 45.100 0.039 0.000 0.977 141 G HN 1.771 nan 8.290 nan 0.000 0.546 142 S N 0.722 116.440 115.700 0.030 0.000 2.501 142 S HA 0.279 4.749 4.470 -0.000 0.000 0.220 142 S C 0.725 175.348 174.600 0.038 0.000 0.997 142 S CA 1.319 59.535 58.200 0.027 0.000 0.919 142 S CB 0.119 63.331 63.200 0.020 0.000 0.778 142 S HN 0.777 nan 8.310 nan 0.000 0.523 143 E N 1.400 121.628 120.200 0.047 0.000 2.331 143 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 143 E C -0.348 176.301 176.600 0.082 0.000 1.036 143 E CA -0.195 56.243 56.400 0.064 0.000 0.864 143 E CB 0.620 30.358 29.700 0.062 0.000 1.035 143 E HN 0.395 nan 8.360 nan 0.000 0.408 144 Q N 0.324 120.178 119.800 0.090 0.000 2.458 144 Q HA 0.781 5.121 4.340 -0.000 0.000 0.282 144 Q C -1.445 174.615 176.000 0.100 0.000 1.106 144 Q CA -1.174 54.686 55.803 0.094 0.000 0.814 144 Q CB 2.451 31.233 28.738 0.073 0.000 1.425 144 Q HN 0.582 nan 8.270 nan 0.000 0.437 145 A N 1.662 124.526 122.820 0.074 0.000 2.532 145 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 145 A C -1.609 175.959 177.584 -0.027 0.000 1.058 145 A CA -0.477 51.559 52.037 -0.001 0.000 0.729 145 A CB 0.989 19.950 19.000 -0.065 0.000 1.285 145 A HN 0.614 nan 8.150 nan 0.000 0.396 146 I N 2.113 122.685 120.570 0.004 0.000 2.465 146 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 146 I C -0.828 175.247 176.117 -0.070 0.000 1.014 146 I CA -1.086 60.230 61.300 0.026 0.000 1.093 146 I CB 2.142 40.265 38.000 0.205 0.000 1.267 146 I HN 0.353 nan 8.210 nan 0.000 0.431 147 V N 5.335 125.115 119.914 -0.223 0.000 2.487 147 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 147 V C 0.162 176.001 176.094 -0.425 0.000 1.028 147 V CA -0.431 61.625 62.300 -0.407 0.000 0.860 147 V CB 1.621 33.144 31.823 -0.500 0.000 0.991 147 V HN 0.846 nan 8.190 nan 0.000 0.427 148 A N 3.569 125.944 122.820 -0.743 0.000 2.311 148 A HA 1.041 5.361 4.320 -0.000 0.000 0.334 148 A C 0.220 177.014 177.584 -1.317 0.000 1.139 148 A CA 0.034 51.621 52.037 -0.750 0.000 0.830 148 A CB 1.766 20.530 19.000 -0.392 0.000 1.234 148 A HN 1.276 nan 8.150 nan 0.000 0.483 149 G N -1.018 107.291 108.800 -0.819 0.000 2.608 149 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 149 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 149 G C -1.726 173.187 174.900 0.021 0.000 1.425 149 G CA -0.304 44.417 45.100 -0.631 0.000 0.787 149 G HN 1.110 nan 8.290 nan 0.000 0.484 150 I N 0.001 120.686 120.570 0.191 0.000 2.686 150 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 150 I C -1.049 175.161 176.117 0.155 0.000 1.114 150 I CA -0.826 60.650 61.300 0.292 0.000 1.038 150 I CB 2.217 40.417 38.000 0.334 0.000 1.238 150 I HN 0.870 nan 8.210 nan 0.000 0.420 151 E N 4.474 124.750 120.200 0.126 0.000 2.412 151 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 151 E C 0.064 176.699 176.600 0.060 0.000 0.984 151 E CA -0.504 55.935 56.400 0.066 0.000 0.788 151 E CB 1.770 31.493 29.700 0.038 0.000 1.277 151 E HN 0.905 nan 8.360 nan 0.000 0.455 152 G N 0.558 109.370 108.800 0.021 0.000 2.168 152 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 152 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 152 G C -0.225 174.676 174.900 0.002 0.000 0.977 152 G CA 0.498 45.603 45.100 0.009 0.000 0.659 152 G HN 0.484 nan 8.290 nan 0.000 0.533 153 L N 2.502 123.723 121.223 -0.003 0.000 2.261 153 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 153 L C 0.354 177.168 176.870 -0.094 0.000 1.059 153 L CA -0.180 54.644 54.840 -0.027 0.000 0.816 153 L CB 0.883 42.933 42.059 -0.014 0.000 1.191 153 L HN 0.077 nan 8.230 nan 0.000 0.431 154 T N 5.416 119.912 114.554 -0.097 0.000 2.799 154 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 154 T C -0.325 174.266 174.700 -0.182 0.000 0.973 154 T CA -0.297 61.719 62.100 -0.141 0.000 1.035 154 T CB 1.228 70.037 68.868 -0.099 0.000 0.932 154 T HN 0.576 nan 8.240 nan 0.000 0.469 155 V N 2.113 121.847 119.914 -0.301 0.000 2.962 155 V HA 0.913 5.033 4.120 -0.000 0.000 0.313 155 V C -1.024 174.934 176.094 -0.225 0.000 1.099 155 V CA -1.143 60.940 62.300 -0.361 0.000 0.971 155 V CB 1.979 33.279 31.823 -0.872 0.000 1.028 155 V HN 0.866 nan 8.190 nan 0.000 0.430 156 L N 1.834 123.083 121.223 0.044 0.000 2.505 156 L HA 0.684 5.024 4.340 -0.000 0.000 0.259 156 L C -1.136 175.832 176.870 0.164 0.000 0.952 156 L CA -0.541 54.356 54.840 0.095 0.000 0.840 156 L CB 2.260 44.253 42.059 -0.111 0.000 1.358 156 L HN 0.844 nan 8.230 nan 0.000 0.409 157 K N 2.242 122.676 120.400 0.056 0.000 2.323 157 K HA 0.327 4.647 4.320 -0.000 0.000 0.259 157 K C 0.436 176.953 176.600 -0.138 0.000 0.947 157 K CA -0.280 55.958 56.287 -0.081 0.000 0.819 157 K CB 2.040 34.396 32.500 -0.240 0.000 1.109 157 K HN 0.742 nan 8.250 nan 0.000 0.429 158 S N 0.370 116.000 115.700 -0.118 0.000 2.496 158 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 158 S C 0.976 175.531 174.600 -0.075 0.000 0.996 158 S CA 0.440 58.558 58.200 -0.136 0.000 0.927 158 S CB 0.172 63.324 63.200 -0.080 0.000 0.774 158 S HN 0.662 nan 8.310 nan 0.000 0.524 159 T N -1.055 113.465 114.554 -0.056 0.000 2.648 159 T HA 0.519 4.869 4.350 -0.000 0.000 0.304 159 T C -0.065 174.615 174.700 -0.033 0.000 1.312 159 T CA 0.291 62.383 62.100 -0.012 0.000 1.023 159 T CB 0.848 69.736 68.868 0.033 0.000 1.612 159 T HN 1.065 nan 8.240 nan 0.000 0.487 160 G N 0.959 109.776 108.800 0.027 0.000 2.212 160 G HA2 0.003 3.963 3.960 -0.000 0.000 0.255 160 G HA3 0.003 3.963 3.960 -0.000 0.000 0.255 160 G C -0.018 174.732 174.900 -0.250 0.000 1.062 160 G CA 0.874 45.998 45.100 0.039 0.000 0.815 160 G HN 1.242 nan 8.290 nan 0.000 0.497 161 S N -0.473 115.088 115.700 -0.231 0.000 2.543 161 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 161 S C -0.660 173.874 174.600 -0.111 0.000 1.148 161 S CA 0.307 58.365 58.200 -0.237 0.000 0.914 161 S CB 1.418 64.526 63.200 -0.153 0.000 1.096 161 S HN 1.005 nan 8.310 nan 0.000 0.471 162 E N 2.503 122.652 120.200 -0.085 0.000 2.433 162 E HA 0.710 5.060 4.350 -0.000 0.000 0.278 162 E C -1.807 174.877 176.600 0.140 0.000 0.976 162 E CA -0.981 55.459 56.400 0.068 0.000 0.793 162 E CB 1.645 31.421 29.700 0.126 0.000 1.311 162 E HN 0.362 nan 8.360 nan 0.000 0.460 163 F N 1.651 121.609 119.950 0.014 0.000 2.787 163 F HA 0.412 4.939 4.527 -0.000 0.000 0.340 163 F C -1.722 174.226 175.800 0.247 0.000 1.232 163 F CA -0.007 58.007 58.000 0.022 0.000 1.051 163 F CB 1.343 40.369 39.000 0.045 0.000 1.330 163 F HN 0.792 nan 8.300 nan 0.000 0.522 164 H N 1.982 120.935 119.070 -0.194 0.000 2.967 164 H HA 0.633 5.189 4.556 -0.000 0.000 0.318 164 H C 0.276 175.406 175.328 -0.330 0.000 1.375 164 H CA -1.418 54.502 56.048 -0.213 0.000 1.132 164 H CB 1.263 30.958 29.762 -0.111 0.000 1.848 164 H HN 0.929 nan 8.280 nan 0.000 0.524 165 G N -0.476 108.186 108.800 -0.229 0.000 2.143 165 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 165 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 165 G C -0.084 174.676 174.900 -0.232 0.000 0.981 165 G CA 0.251 45.245 45.100 -0.177 0.000 0.665 165 G HN 0.863 nan 8.290 nan 0.000 0.528 166 F N -0.133 119.680 119.950 -0.229 0.000 2.370 166 F HA 0.784 5.311 4.527 -0.000 0.000 0.324 166 F C -1.264 174.501 175.800 -0.058 0.000 1.116 166 F CA -3.310 54.591 58.000 -0.165 0.000 1.123 166 F CB -0.583 38.287 39.000 -0.216 0.000 1.238 166 F HN -0.046 nan 8.300 nan 0.000 0.536 167 P HA 0.232 nan 4.420 nan 0.000 0.269 167 P C -1.172 176.222 177.300 0.157 0.000 1.217 167 P CA -0.355 62.809 63.100 0.108 0.000 0.783 167 P CB 0.450 32.222 31.700 0.120 0.000 0.898 168 R N 1.522 122.067 120.500 0.075 0.000 2.521 168 R HA 0.284 4.624 4.340 -0.000 0.000 0.295 168 R C -0.658 175.674 176.300 0.054 0.000 1.183 168 R CA -0.657 55.493 56.100 0.084 0.000 0.957 168 R CB 1.005 31.314 30.300 0.016 0.000 1.171 168 R HN 0.540 nan 8.270 nan 0.000 0.494 169 D N 0.671 121.115 120.400 0.073 0.000 2.564 169 D HA 0.078 4.718 4.640 -0.000 0.000 0.273 169 D C 0.791 177.063 176.300 -0.048 0.000 1.192 169 D CA -0.950 53.060 54.000 0.018 0.000 1.080 169 D CB 0.715 41.551 40.800 0.061 0.000 1.160 169 D HN 0.297 nan 8.370 nan 0.000 0.607 170 K N -1.229 119.051 120.400 -0.200 0.000 2.515 170 K HA -0.116 4.204 4.320 -0.000 0.000 0.196 170 K C 0.199 176.603 176.600 -0.326 0.000 1.038 170 K CA 0.933 57.039 56.287 -0.301 0.000 0.967 170 K CB -0.388 31.856 32.500 -0.427 0.000 0.780 170 K HN 0.375 nan 8.250 nan 0.000 0.483 171 Y N 1.333 121.656 120.300 0.039 0.000 2.524 171 Y HA 0.210 4.760 4.550 -0.000 0.000 0.266 171 Y C -0.044 175.888 175.900 0.054 0.000 1.180 171 Y CA -0.456 57.667 58.100 0.038 0.000 1.244 171 Y CB 0.564 39.043 38.460 0.032 0.000 1.125 171 Y HN -0.103 nan 8.280 nan 0.000 0.524 172 T N 0.280 114.931 114.554 0.163 0.000 2.744 172 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 172 T C 1.102 175.889 174.700 0.145 0.000 0.957 172 T CA 0.024 62.229 62.100 0.174 0.000 1.002 172 T CB 1.182 70.169 68.868 0.199 0.000 0.919 172 T HN 0.403 nan 8.240 nan 0.000 0.468 173 T N 0.476 115.119 114.554 0.149 0.000 2.969 173 T HA 0.218 4.568 4.350 -0.000 0.000 0.258 173 T C 0.548 175.341 174.700 0.154 0.000 0.962 173 T CA -0.454 61.719 62.100 0.121 0.000 0.903 173 T CB -0.132 68.787 68.868 0.084 0.000 1.177 173 T HN 0.318 nan 8.240 nan 0.000 0.511 174 L N 3.585 124.927 121.223 0.199 0.000 2.540 174 L HA 0.276 4.616 4.340 -0.000 0.000 0.276 174 L C -0.128 176.959 176.870 0.362 0.000 1.212 174 L CA 0.379 55.362 54.840 0.238 0.000 0.893 174 L CB 0.261 42.414 42.059 0.158 0.000 1.138 174 L HN 0.207 nan 8.230 nan 0.000 0.491 175 Q N 4.565 124.535 119.800 0.284 0.000 2.243 175 Q HA 0.258 4.598 4.340 -0.000 0.000 0.252 175 Q C -0.367 175.830 176.000 0.328 0.000 0.909 175 Q CA -0.313 55.637 55.803 0.246 0.000 0.922 175 Q CB 1.078 29.909 28.738 0.155 0.000 1.215 175 Q HN 0.645 nan 8.270 nan 0.000 0.427 176 E N 0.751 121.094 120.200 0.238 0.000 2.408 176 E HA 0.218 4.568 4.350 -0.000 0.000 0.259 176 E C -0.194 176.542 176.600 0.227 0.000 1.110 176 E CA 0.245 56.795 56.400 0.250 0.000 0.929 176 E CB 0.728 30.448 29.700 0.032 0.000 0.971 176 E HN 0.403 nan 8.360 nan 0.000 0.438 177 T N -0.796 113.924 114.554 0.278 0.000 2.853 177 T HA 0.243 4.593 4.350 -0.000 0.000 0.311 177 T C 0.022 174.876 174.700 0.257 0.000 1.307 177 T CA -0.371 61.863 62.100 0.224 0.000 1.019 177 T CB 1.494 70.493 68.868 0.218 0.000 1.264 177 T HN 0.557 nan 8.240 nan 0.000 0.497 178 T N -0.762 113.907 114.554 0.191 0.000 3.040 178 T HA 0.372 4.722 4.350 -0.000 0.000 0.266 178 T C -0.188 174.604 174.700 0.154 0.000 1.005 178 T CA -0.180 62.039 62.100 0.198 0.000 0.906 178 T CB 0.181 69.140 68.868 0.152 0.000 1.082 178 T HN 0.456 nan 8.240 nan 0.000 0.531 179 D N 1.425 121.908 120.400 0.140 0.000 2.478 179 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 179 D C -0.533 175.847 176.300 0.135 0.000 1.364 179 D CA -0.421 53.652 54.000 0.122 0.000 0.987 179 D CB 1.881 42.752 40.800 0.120 0.000 1.328 179 D HN 0.627 nan 8.370 nan 0.000 0.584 180 R N 1.934 122.494 120.500 0.100 0.000 2.781 180 R HA 0.629 4.969 4.340 -0.000 0.000 0.268 180 R C -0.823 175.476 176.300 -0.002 0.000 1.047 180 R CA -0.899 55.266 56.100 0.108 0.000 0.925 180 R CB 0.905 31.269 30.300 0.108 0.000 1.246 180 R HN 0.132 nan 8.270 nan 0.000 0.456 181 I N 1.092 121.614 120.570 -0.080 0.000 2.428 181 I HA 0.295 4.465 4.170 -0.000 0.000 0.296 181 I C -0.855 175.158 176.117 -0.173 0.000 0.985 181 I CA -1.168 59.985 61.300 -0.246 0.000 1.260 181 I CB 1.756 39.424 38.000 -0.554 0.000 1.389 181 I HN 0.379 nan 8.210 nan 0.000 0.484 182 L N 6.749 127.881 121.223 -0.153 0.000 2.377 182 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 182 L C -0.593 176.291 176.870 0.023 0.000 0.991 182 L CA -0.173 54.635 54.840 -0.053 0.000 0.851 182 L CB 1.042 43.076 42.059 -0.042 0.000 1.218 182 L HN 0.631 nan 8.230 nan 0.000 0.420 183 A N 3.086 125.872 122.820 -0.056 0.000 2.371 183 A HA 0.895 5.215 4.320 -0.000 0.000 0.311 183 A C -0.482 177.049 177.584 -0.089 0.000 1.068 183 A CA -0.276 51.710 52.037 -0.085 0.000 0.744 183 A CB 1.730 20.617 19.000 -0.188 0.000 1.239 183 A HN 0.640 nan 8.150 nan 0.000 0.435 184 T N 0.233 114.692 114.554 -0.159 0.000 2.739 184 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 184 T C -2.148 172.420 174.700 -0.221 0.000 1.389 184 T CA -0.573 61.420 62.100 -0.178 0.000 1.001 184 T CB 1.495 70.274 68.868 -0.148 0.000 1.436 184 T HN 0.545 nan 8.240 nan 0.000 0.500 185 D N 1.820 122.112 120.400 -0.180 0.000 2.344 185 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 185 D C -0.258 175.962 176.300 -0.133 0.000 1.064 185 D CA -0.167 53.739 54.000 -0.156 0.000 0.829 185 D CB 1.902 42.625 40.800 -0.128 0.000 1.129 185 D HN 0.340 nan 8.370 nan 0.000 0.506 186 V N 2.263 122.096 119.914 -0.136 0.000 2.415 186 V HA 0.137 4.257 4.120 -0.000 0.000 0.267 186 V C 0.432 176.514 176.094 -0.019 0.000 1.042 186 V CA 0.256 62.502 62.300 -0.090 0.000 1.000 186 V CB 0.441 32.204 31.823 -0.101 0.000 1.015 186 V HN 0.430 nan 8.190 nan 0.000 0.478 187 S N 4.380 120.079 115.700 -0.001 0.000 2.718 187 S HA 0.779 5.249 4.470 -0.000 0.000 0.294 187 S C -0.037 174.600 174.600 0.062 0.000 1.157 187 S CA -0.358 57.860 58.200 0.031 0.000 1.121 187 S CB 1.386 64.593 63.200 0.011 0.000 1.015 187 S HN 0.991 nan 8.310 nan 0.000 0.479 188 A N 3.736 126.632 122.820 0.126 0.000 2.435 188 A HA 0.902 5.221 4.320 -0.000 0.000 0.304 188 A C -0.605 177.120 177.584 0.235 0.000 1.064 188 A CA -0.910 51.248 52.037 0.202 0.000 0.727 188 A CB 1.383 20.544 19.000 0.268 0.000 1.284 188 A HN 0.705 nan 8.150 nan 0.000 0.415 189 R N 0.647 121.292 120.500 0.241 0.000 2.515 189 R HA 0.430 4.770 4.340 -0.000 0.000 0.291 189 R C -1.878 174.608 176.300 0.309 0.000 1.046 189 R CA -0.262 55.901 56.100 0.105 0.000 0.914 189 R CB 1.729 32.122 30.300 0.155 0.000 1.191 189 R HN 0.833 nan 8.270 nan 0.000 0.435 190 W N 1.829 123.161 121.300 0.053 0.000 2.632 190 W HA 0.592 5.252 4.660 -0.000 0.000 0.328 190 W C -0.570 175.834 176.519 -0.192 0.000 1.044 190 W CA -1.294 56.034 57.345 -0.027 0.000 1.225 190 W CB 0.845 30.215 29.460 -0.151 0.000 1.396 190 W HN 0.250 nan 8.180 nan 0.000 0.499 191 R N 3.011 123.538 120.500 0.046 0.000 2.265 191 R HA 0.322 4.662 4.340 -0.000 0.000 0.319 191 R C -1.154 175.085 176.300 -0.102 0.000 1.006 191 R CA -0.695 55.312 56.100 -0.156 0.000 0.880 191 R CB 0.542 30.784 30.300 -0.097 0.000 1.077 191 R HN 0.654 nan 8.270 nan 0.000 0.454 192 Y N 2.604 122.952 120.300 0.080 0.000 2.309 192 Y HA 0.048 4.598 4.550 -0.000 0.000 0.327 192 Y C 1.243 177.175 175.900 0.053 0.000 1.172 192 Y CA -0.364 57.807 58.100 0.118 0.000 1.280 192 Y CB 1.063 39.617 38.460 0.157 0.000 1.234 192 Y HN 0.634 nan 8.280 nan 0.000 0.512 193 N N 0.232 119.076 118.700 0.240 0.000 2.295 193 N HA 0.082 4.822 4.740 -0.000 0.000 0.221 193 N C -0.371 175.214 175.510 0.125 0.000 1.129 193 N CA 0.082 53.218 53.050 0.143 0.000 0.836 193 N CB 0.562 39.123 38.487 0.125 0.000 1.040 193 N HN 0.544 nan 8.380 nan 0.000 0.494 194 T N -1.161 113.479 114.554 0.144 0.000 3.094 194 T HA 0.036 4.386 4.350 -0.000 0.000 0.373 194 T C 0.461 175.202 174.700 0.068 0.000 1.806 194 T CA -0.588 61.562 62.100 0.084 0.000 1.107 194 T CB 0.993 69.888 68.868 0.044 0.000 1.632 194 T HN -0.017 nan 8.240 nan 0.000 0.488 195 V N 1.054 121.006 119.914 0.063 0.000 3.129 195 V HA 0.277 4.397 4.120 -0.000 0.000 0.259 195 V C 1.019 177.088 176.094 -0.040 0.000 1.116 195 V CA 1.350 63.709 62.300 0.098 0.000 1.127 195 V CB -0.995 30.907 31.823 0.132 0.000 0.742 195 V HN 0.872 nan 8.190 nan 0.000 0.474 196 E N 1.512 121.658 120.200 -0.090 0.000 1.791 196 E HA 0.497 4.847 4.350 -0.000 0.000 0.263 196 E C -0.726 175.690 176.600 -0.305 0.000 1.213 196 E CA -0.205 56.102 56.400 -0.156 0.000 0.991 196 E CB 0.627 30.278 29.700 -0.081 0.000 1.068 196 E HN 0.354 nan 8.360 nan 0.000 0.417 197 V N 2.213 121.753 119.914 -0.623 0.000 2.971 197 V HA 0.104 4.224 4.120 -0.000 0.000 0.309 197 V C -0.496 175.072 176.094 -0.877 0.000 1.130 197 V CA -1.076 60.738 62.300 -0.809 0.000 0.964 197 V CB 2.165 33.242 31.823 -1.244 0.000 1.029 197 V HN 0.612 nan 8.190 nan 0.000 0.427 198 D N 2.324 122.447 120.400 -0.461 0.000 2.619 198 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 198 D C 0.968 177.178 176.300 -0.150 0.000 1.133 198 D CA -0.150 53.712 54.000 -0.230 0.000 1.017 198 D CB 0.031 40.785 40.800 -0.076 0.000 1.077 198 D HN 0.350 nan 8.370 nan 0.000 0.503 199 F N 0.926 120.870 119.950 -0.010 0.000 2.082 199 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 199 F C 2.103 178.006 175.800 0.172 0.000 1.091 199 F CA 1.295 59.329 58.000 0.056 0.000 1.230 199 F CB -0.354 38.670 39.000 0.040 0.000 0.983 199 F HN 0.279 nan 8.300 nan 0.000 0.485 200 D N -0.282 120.309 120.400 0.318 0.000 2.123 200 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 200 D C 2.365 178.820 176.300 0.258 0.000 0.976 200 D CA 1.391 55.556 54.000 0.276 0.000 0.831 200 D CB -0.664 40.255 40.800 0.198 0.000 0.974 200 D HN 0.260 nan 8.370 nan 0.000 0.469 201 A N 0.671 123.598 122.820 0.179 0.000 1.898 201 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 201 A C 2.490 180.173 177.584 0.165 0.000 1.181 201 A CA 1.158 53.282 52.037 0.144 0.000 0.620 201 A CB -0.641 18.415 19.000 0.094 0.000 0.819 201 A HN 0.145 nan 8.150 nan 0.000 0.442 202 V N -1.412 118.607 119.914 0.175 0.000 2.453 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 202 V C 2.336 178.507 176.094 0.127 0.000 1.048 202 V CA 1.877 64.240 62.300 0.105 0.000 1.049 202 V CB -1.122 30.771 31.823 0.117 0.000 0.672 202 V HN 0.717 nan 8.190 nan 0.000 0.457 203 Y N 1.726 122.176 120.300 0.250 0.000 2.145 203 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 203 Y C 2.417 178.402 175.900 0.141 0.000 1.145 203 Y CA 1.697 59.997 58.100 0.332 0.000 1.148 203 Y CB -0.485 38.215 38.460 0.400 0.000 0.981 203 Y HN 0.138 nan 8.280 nan 0.000 0.507 204 A N -0.770 122.171 122.820 0.202 0.000 1.908 204 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 204 A C 2.493 180.041 177.584 -0.061 0.000 1.181 204 A CA 2.059 54.125 52.037 0.049 0.000 0.627 204 A CB -1.464 17.606 19.000 0.116 0.000 0.818 204 A HN 0.536 nan 8.150 nan 0.000 0.445 205 S N -0.702 114.988 115.700 -0.017 0.000 2.345 205 S HA -0.128 4.342 4.470 -0.000 0.000 0.220 205 S C 1.941 176.470 174.600 -0.118 0.000 1.031 205 S CA 1.620 59.821 58.200 0.002 0.000 0.996 205 S CB -0.570 62.747 63.200 0.195 0.000 0.882 205 S HN 0.307 nan 8.310 nan 0.000 0.445 206 V N 2.705 122.423 119.914 -0.327 0.000 2.282 206 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 206 V C 2.697 178.535 176.094 -0.427 0.000 1.057 206 V CA 2.384 64.349 62.300 -0.558 0.000 1.032 206 V CB -0.898 30.208 31.823 -1.194 0.000 0.645 206 V HN 0.522 nan 8.190 nan 0.000 0.447 207 R N 0.372 120.622 120.500 -0.416 0.000 2.080 207 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 207 R C 2.377 178.568 176.300 -0.182 0.000 1.137 207 R CA 2.087 57.998 56.100 -0.316 0.000 0.943 207 R CB -0.904 29.163 30.300 -0.388 0.000 0.846 207 R HN 0.516 nan 8.270 nan 0.000 0.431 208 G N 1.052 109.766 108.800 -0.143 0.000 2.440 208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 208 G C 1.518 176.377 174.900 -0.068 0.000 1.154 208 G CA 0.849 45.901 45.100 -0.080 0.000 0.767 208 G HN 0.261 nan 8.290 nan 0.000 0.552 209 L N -0.190 120.980 121.223 -0.088 0.000 2.046 209 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 209 L C 2.933 179.763 176.870 -0.066 0.000 1.077 209 L CA 0.546 55.342 54.840 -0.072 0.000 0.747 209 L CB -0.460 41.549 42.059 -0.083 0.000 0.896 209 L HN 0.187 nan 8.230 nan 0.000 0.432 210 L N -0.916 120.248 121.223 -0.097 0.000 2.012 210 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 210 L C 2.575 179.449 176.870 0.006 0.000 1.073 210 L CA 0.917 55.721 54.840 -0.060 0.000 0.748 210 L CB -0.503 41.499 42.059 -0.094 0.000 0.891 210 L HN 0.213 nan 8.230 nan 0.000 0.431 211 L N 0.152 121.370 121.223 -0.009 0.000 2.012 211 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 211 L C 2.585 179.511 176.870 0.094 0.000 1.073 211 L CA 1.741 56.608 54.840 0.044 0.000 0.748 211 L CB -0.932 41.129 42.059 0.003 0.000 0.891 211 L HN 0.236 nan 8.230 nan 0.000 0.431 212 K N -0.713 119.709 120.400 0.037 0.000 2.026 212 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 212 K C 1.998 178.618 176.600 0.032 0.000 1.048 212 K CA 1.483 57.786 56.287 0.027 0.000 0.929 212 K CB -0.097 32.403 32.500 0.000 0.000 0.713 212 K HN 0.275 nan 8.250 nan 0.000 0.439 213 A N 0.617 123.457 122.820 0.033 0.000 1.933 213 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 213 A C 1.964 179.580 177.584 0.053 0.000 1.175 213 A CA 1.258 53.312 52.037 0.028 0.000 0.628 213 A CB -0.735 18.274 19.000 0.014 0.000 0.814 213 A HN 0.548 nan 8.150 nan 0.000 0.444 214 F N 0.898 120.827 119.950 -0.035 0.000 2.113 214 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 214 F C 2.440 178.223 175.800 -0.029 0.000 1.103 214 F CA 1.200 59.179 58.000 -0.034 0.000 1.248 214 F CB -0.442 38.532 39.000 -0.043 0.000 0.999 214 F HN 0.232 nan 8.300 nan 0.000 0.475 215 A N 0.208 122.998 122.820 -0.050 0.000 1.872 215 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 215 A C 2.064 179.567 177.584 -0.135 0.000 1.187 215 A CA 1.632 53.590 52.037 -0.132 0.000 0.614 215 A CB -0.779 18.237 19.000 0.028 0.000 0.826 215 A HN 0.554 nan 8.150 nan 0.000 0.442 216 E N -0.267 119.893 120.200 -0.067 0.000 2.371 216 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 216 E C -0.147 176.432 176.600 -0.035 0.000 1.012 216 E CA 0.403 56.779 56.400 -0.042 0.000 0.860 216 E CB -0.135 29.555 29.700 -0.017 0.000 0.811 216 E HN 0.388 nan 8.360 nan 0.000 0.502 217 T N 1.247 115.764 114.554 -0.061 0.000 2.814 217 T HA 0.037 4.387 4.350 -0.000 0.000 0.297 217 T C -0.381 174.300 174.700 -0.031 0.000 0.956 217 T CA -0.158 61.924 62.100 -0.030 0.000 1.123 217 T CB 0.402 69.249 68.868 -0.034 0.000 0.902 217 T HN 0.102 nan 8.240 nan 0.000 0.528 218 H N 2.620 121.654 119.070 -0.060 0.000 3.015 218 H HA 0.327 4.883 4.556 -0.000 0.000 0.268 218 H C 0.382 175.686 175.328 -0.040 0.000 1.113 218 H CA 0.044 56.060 56.048 -0.052 0.000 1.479 218 H CB 0.124 29.873 29.762 -0.022 0.000 1.493 218 H HN 0.490 nan 8.280 nan 0.000 0.486 219 S N 4.596 120.107 115.700 -0.316 0.000 2.528 219 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 219 S C 1.052 175.521 174.600 -0.218 0.000 1.297 219 S CA -0.645 57.426 58.200 -0.215 0.000 1.052 219 S CB 0.201 63.291 63.200 -0.183 0.000 0.917 219 S HN 0.792 nan 8.310 nan 0.000 0.492 220 L N 3.644 124.814 121.223 -0.088 0.000 2.664 220 L HA 0.516 4.856 4.340 -0.000 0.000 0.233 220 L C 0.553 177.453 176.870 0.051 0.000 1.113 220 L CA -0.071 54.730 54.840 -0.065 0.000 0.896 220 L CB 0.105 42.133 42.059 -0.051 0.000 1.163 220 L HN 0.733 nan 8.230 nan 0.000 0.497 221 A N -0.657 122.202 122.820 0.065 0.000 2.586 221 A HA 0.269 4.589 4.320 -0.000 0.000 0.296 221 A C -0.007 177.593 177.584 0.028 0.000 1.040 221 A CA -0.604 51.505 52.037 0.121 0.000 0.701 221 A CB 0.569 19.689 19.000 0.200 0.000 1.277 221 A HN -0.044 nan 8.150 nan 0.000 0.413 222 L N 0.322 121.531 121.223 -0.023 0.000 2.083 222 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 222 L C 2.475 179.365 176.870 0.034 0.000 1.083 222 L CA 2.200 57.039 54.840 -0.002 0.000 0.752 222 L CB -0.177 41.861 42.059 -0.035 0.000 0.899 222 L HN 1.048 nan 8.230 nan 0.000 0.433 223 Q N -0.630 119.191 119.800 0.034 0.000 2.061 223 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 223 Q C 2.116 178.172 176.000 0.093 0.000 0.984 223 Q CA 1.939 57.777 55.803 0.059 0.000 0.846 223 Q CB -0.315 28.454 28.738 0.052 0.000 0.902 223 Q HN 0.464 nan 8.270 nan 0.000 0.421 224 Q N -0.268 119.580 119.800 0.079 0.000 2.084 224 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 224 Q C 1.780 177.853 176.000 0.122 0.000 0.978 224 Q CA 1.834 57.694 55.803 0.097 0.000 0.844 224 Q CB -0.034 28.739 28.738 0.058 0.000 0.898 224 Q HN 0.426 nan 8.270 nan 0.000 0.426 225 T N 1.500 116.100 114.554 0.076 0.000 2.684 225 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 225 T C 1.770 176.530 174.700 0.099 0.000 1.036 225 T CA 1.695 63.836 62.100 0.068 0.000 1.148 225 T CB -0.275 68.625 68.868 0.053 0.000 0.863 225 T HN 0.376 nan 8.240 nan 0.000 0.436 226 M N -0.145 119.519 119.600 0.106 0.000 2.108 226 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 226 M C 2.155 178.505 176.300 0.083 0.000 1.066 226 M CA 1.725 57.078 55.300 0.088 0.000 1.107 226 M CB -0.307 32.339 32.600 0.077 0.000 1.356 226 M HN 0.318 nan 8.290 nan 0.000 0.406 227 Y N 1.467 121.777 120.300 0.017 0.000 2.128 227 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 227 Y C 2.197 178.105 175.900 0.012 0.000 1.154 227 Y CA 2.134 60.241 58.100 0.012 0.000 1.149 227 Y CB -0.291 38.177 38.460 0.013 0.000 0.976 227 Y HN 0.311 nan 8.280 nan 0.000 0.505 228 E N -0.097 120.120 120.200 0.027 0.000 2.110 228 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 228 E C 2.250 178.798 176.600 -0.086 0.000 0.988 228 E CA 1.656 58.032 56.400 -0.040 0.000 0.804 228 E CB -0.447 29.280 29.700 0.045 0.000 0.745 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 M N -0.143 119.431 119.600 -0.044 0.000 2.086 229 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 229 M C 2.382 178.621 176.300 -0.101 0.000 1.067 229 M CA 1.794 57.068 55.300 -0.042 0.000 1.116 229 M CB -0.527 32.077 32.600 0.006 0.000 1.348 229 M HN 0.132 nan 8.290 nan 0.000 0.407 230 G N -0.227 108.492 108.800 -0.136 0.000 2.418 230 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 230 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 230 G C 1.601 176.371 174.900 -0.217 0.000 1.158 230 G CA 0.716 45.718 45.100 -0.163 0.000 0.771 230 G HN 0.368 nan 8.290 nan 0.000 0.545 231 R N 0.463 120.761 120.500 -0.336 0.000 2.081 231 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 231 R C 2.886 179.095 176.300 -0.153 0.000 1.131 231 R CA 1.409 57.330 56.100 -0.298 0.000 0.960 231 R CB -0.367 29.706 30.300 -0.377 0.000 0.856 231 R HN 0.285 nan 8.270 nan 0.000 0.436 232 A N 0.162 122.907 122.820 -0.125 0.000 1.908 232 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 232 A C 2.229 179.772 177.584 -0.068 0.000 1.181 232 A CA 1.742 53.730 52.037 -0.081 0.000 0.627 232 A CB -0.512 18.447 19.000 -0.069 0.000 0.818 232 A HN 0.236 nan 8.150 nan 0.000 0.445 233 V N 0.530 120.392 119.914 -0.087 0.000 2.307 233 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 233 V C 2.436 178.525 176.094 -0.009 0.000 1.045 233 V CA 1.649 63.907 62.300 -0.069 0.000 1.024 233 V CB -0.664 31.048 31.823 -0.185 0.000 0.651 233 V HN 0.509 nan 8.190 nan 0.000 0.449 234 I N 0.348 120.896 120.570 -0.038 0.000 2.179 234 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 234 I C 2.502 178.619 176.117 0.000 0.000 1.088 234 I CA 1.627 62.924 61.300 -0.005 0.000 1.357 234 I CB -1.380 36.606 38.000 -0.022 0.000 1.051 234 I HN 0.457 nan 8.210 nan 0.000 0.409 235 E N 0.169 120.353 120.200 -0.027 0.000 2.204 235 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 235 E C 1.968 178.538 176.600 -0.051 0.000 0.989 235 E CA 1.555 57.936 56.400 -0.031 0.000 0.824 235 E CB -0.042 29.634 29.700 -0.040 0.000 0.756 235 E HN 0.478 nan 8.360 nan 0.000 0.477 236 T N -0.758 113.758 114.554 -0.064 0.000 3.009 236 T HA 0.002 4.352 4.350 -0.000 0.000 0.258 236 T C -0.001 174.500 174.700 -0.333 0.000 1.063 236 T CA 0.620 62.613 62.100 -0.178 0.000 1.139 236 T CB 0.047 68.807 68.868 -0.180 0.000 0.890 236 T HN 0.112 nan 8.240 nan 0.000 0.471 237 H N 0.436 119.484 119.070 -0.037 0.000 2.638 237 H HA 0.314 4.870 4.556 -0.000 0.000 0.317 237 H C -2.052 173.291 175.328 0.024 0.000 1.006 237 H CA -1.985 54.060 56.048 -0.005 0.000 1.222 237 H CB 1.756 31.517 29.762 -0.001 0.000 1.419 237 H HN -0.066 nan 8.280 nan 0.000 0.489 238 P HA -0.143 nan 4.420 nan 0.000 0.223 238 P C 1.159 178.534 177.300 0.125 0.000 1.151 238 P CA 0.781 63.932 63.100 0.085 0.000 0.787 238 P CB 0.501 32.228 31.700 0.044 0.000 0.788 239 E N -0.555 119.751 120.200 0.177 0.000 2.482 239 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 239 E C 0.201 176.989 176.600 0.313 0.000 1.047 239 E CA 0.543 57.073 56.400 0.217 0.000 0.869 239 E CB -0.420 29.395 29.700 0.193 0.000 0.836 239 E HN 0.236 nan 8.360 nan 0.000 0.520 240 I N 2.117 122.842 120.570 0.257 0.000 2.354 240 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 240 I C 0.596 176.801 176.117 0.146 0.000 0.989 240 I CA -0.511 60.912 61.300 0.205 0.000 1.188 240 I CB 1.859 39.943 38.000 0.140 0.000 1.342 240 I HN -0.302 nan 8.210 nan 0.000 0.457 241 D N 3.515 123.999 120.400 0.140 0.000 2.240 241 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 241 D C 0.189 176.565 176.300 0.126 0.000 0.963 241 D CA 0.930 55.005 54.000 0.125 0.000 0.863 241 D CB 0.525 41.402 40.800 0.128 0.000 0.973 241 D HN 0.743 nan 8.370 nan 0.000 0.501 242 E N -0.904 119.389 120.200 0.155 0.000 2.416 242 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 242 E C -1.298 175.415 176.600 0.188 0.000 1.055 242 E CA -0.882 55.605 56.400 0.146 0.000 0.825 242 E CB 1.760 31.557 29.700 0.161 0.000 1.312 242 E HN -0.060 nan 8.360 nan 0.000 0.452 243 I N 0.713 121.354 120.570 0.118 0.000 2.548 243 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 243 I C -1.647 174.488 176.117 0.029 0.000 1.103 243 I CA -0.639 60.753 61.300 0.153 0.000 1.049 243 I CB 1.503 39.578 38.000 0.125 0.000 1.232 243 I HN 0.501 nan 8.210 nan 0.000 0.429 244 K N 8.007 128.399 120.400 -0.013 0.000 2.138 244 K HA 0.722 5.042 4.320 -0.000 0.000 0.263 244 K C -1.143 175.444 176.600 -0.022 0.000 0.965 244 K CA -0.731 55.475 56.287 -0.135 0.000 0.868 244 K CB 2.245 34.498 32.500 -0.413 0.000 1.083 244 K HN 0.557 nan 8.250 nan 0.000 0.443 245 M N 0.797 120.378 119.600 -0.032 0.000 2.446 245 M HA 0.208 4.688 4.480 -0.000 0.000 0.294 245 M C -0.981 175.312 176.300 -0.011 0.000 1.158 245 M CA -0.649 54.652 55.300 0.002 0.000 0.899 245 M CB 2.559 35.168 32.600 0.014 0.000 1.687 245 M HN 0.422 nan 8.290 nan 0.000 0.455 246 S N 3.676 119.375 115.700 -0.002 0.000 2.718 246 S HA 0.688 5.158 4.470 -0.000 0.000 0.294 246 S C -1.414 173.184 174.600 -0.004 0.000 1.157 246 S CA -0.620 57.579 58.200 -0.001 0.000 1.121 246 S CB 0.302 63.504 63.200 0.004 0.000 1.015 246 S HN 0.627 nan 8.310 nan 0.000 0.479 247 L N 7.066 128.286 121.223 -0.004 0.000 2.316 247 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 247 L C -2.265 174.599 176.870 -0.011 0.000 1.006 247 L CA -2.075 52.752 54.840 -0.020 0.000 0.836 247 L CB 2.036 44.084 42.059 -0.018 0.000 1.221 247 L HN 0.424 nan 8.230 nan 0.000 0.418 248 P HA 0.097 nan 4.420 nan 0.000 0.284 248 P C -1.031 176.228 177.300 -0.068 0.000 1.253 248 P CA -0.531 62.576 63.100 0.012 0.000 0.800 248 P CB 1.419 33.053 31.700 -0.111 0.000 0.961 249 N N 2.819 121.469 118.700 -0.084 0.000 2.645 249 N HA 0.063 4.803 4.740 -0.000 0.000 0.233 249 N C -0.289 174.963 175.510 -0.430 0.000 1.058 249 N CA -0.259 52.678 53.050 -0.189 0.000 0.942 249 N CB -0.008 38.397 38.487 -0.136 0.000 1.210 249 N HN 0.141 nan 8.380 nan 0.000 0.512 250 K N 3.240 123.470 120.400 -0.284 0.000 2.167 250 K HA 0.063 4.383 4.320 -0.000 0.000 0.275 250 K C -0.431 176.050 176.600 -0.198 0.000 1.103 250 K CA -0.320 55.799 56.287 -0.279 0.000 0.963 250 K CB -0.307 32.102 32.500 -0.152 0.000 1.243 250 K HN 0.582 nan 8.250 nan 0.000 0.407 251 H N 1.757 120.720 119.070 -0.178 0.000 3.070 251 H HA -0.024 4.532 4.556 -0.000 0.000 0.313 251 H C -0.399 174.603 175.328 -0.544 0.000 0.997 251 H CA 0.194 55.979 56.048 -0.438 0.000 1.438 251 H CB 0.169 29.453 29.762 -0.796 0.000 1.455 251 H HN 0.398 nan 8.280 nan 0.000 0.575 252 H N 3.222 122.058 119.070 -0.389 0.000 2.718 252 H HA 0.176 4.732 4.556 -0.000 0.000 0.295 252 H C -0.840 174.469 175.328 -0.031 0.000 1.051 252 H CA -0.663 55.267 56.048 -0.197 0.000 1.260 252 H CB -0.124 29.508 29.762 -0.217 0.000 1.403 252 H HN 0.450 nan 8.280 nan 0.000 0.488 253 F N 2.489 122.608 119.950 0.282 0.000 2.438 253 F HA 0.093 4.620 4.527 -0.000 0.000 0.356 253 F C 0.499 176.479 175.800 0.299 0.000 1.099 253 F CA -0.814 57.359 58.000 0.289 0.000 1.185 253 F CB 0.461 39.612 39.000 0.252 0.000 1.115 253 F HN 0.352 nan 8.300 nan 0.000 0.526 254 L N 5.315 126.741 121.223 0.338 0.000 2.500 254 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 254 L C -0.293 176.590 176.870 0.022 0.000 1.149 254 L CA 0.160 54.958 54.840 -0.071 0.000 0.897 254 L CB 0.021 42.031 42.059 -0.082 0.000 1.178 254 L HN 0.349 nan 8.230 nan 0.000 0.473 255 V N 4.506 124.403 119.914 -0.028 0.000 2.655 255 V HA 0.037 4.157 4.120 -0.000 0.000 0.300 255 V C 0.218 176.289 176.094 -0.039 0.000 1.044 255 V CA -0.357 61.954 62.300 0.018 0.000 1.095 255 V CB 1.038 32.883 31.823 0.037 0.000 0.952 255 V HN 0.755 nan 8.190 nan 0.000 0.485 256 D N 3.993 124.362 120.400 -0.053 0.000 2.339 256 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 256 D C 0.436 176.626 176.300 -0.184 0.000 1.183 256 D CA 0.039 53.977 54.000 -0.103 0.000 0.859 256 D CB 0.928 41.663 40.800 -0.108 0.000 1.067 256 D HN 0.436 nan 8.370 nan 0.000 0.484 257 L N 2.968 124.096 121.223 -0.159 0.000 2.693 257 L HA 0.088 4.428 4.340 -0.000 0.000 0.235 257 L C 1.979 178.710 176.870 -0.232 0.000 1.127 257 L CA -0.248 54.478 54.840 -0.191 0.000 0.914 257 L CB 0.152 42.217 42.059 0.010 0.000 1.193 257 L HN 0.339 nan 8.230 nan 0.000 0.502 258 Q N 0.591 120.278 119.800 -0.188 0.000 2.181 258 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 258 Q C -0.415 175.477 176.000 -0.179 0.000 0.980 258 Q CA 1.535 57.259 55.803 -0.133 0.000 0.862 258 Q CB -1.262 27.419 28.738 -0.096 0.000 0.905 258 Q HN 0.413 nan 8.270 nan 0.000 0.429 259 P HA -0.117 nan 4.420 nan 0.000 0.222 259 P C 0.425 177.643 177.300 -0.138 0.000 1.147 259 P CA 1.053 63.957 63.100 -0.327 0.000 0.790 259 P CB -0.183 31.198 31.700 -0.533 0.000 0.780 260 F N -2.421 117.526 119.950 -0.005 0.000 2.641 260 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 260 F C 1.581 177.379 175.800 -0.003 0.000 1.098 260 F CA -0.211 57.787 58.000 -0.004 0.000 1.318 260 F CB -0.256 38.741 39.000 -0.005 0.000 1.035 260 F HN -0.072 nan 8.300 nan 0.000 0.551 261 G N 1.090 109.953 108.800 0.104 0.000 2.153 261 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 261 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 261 G C -0.078 174.858 174.900 0.060 0.000 0.994 261 G CA -0.080 45.059 45.100 0.065 0.000 0.698 261 G HN 0.449 nan 8.290 nan 0.000 0.521 262 Q N 0.342 120.184 119.800 0.070 0.000 2.301 262 Q HA 0.544 4.884 4.340 -0.000 0.000 0.267 262 Q C -0.393 175.618 176.000 0.019 0.000 1.035 262 Q CA -0.630 55.208 55.803 0.058 0.000 0.856 262 Q CB 1.681 30.479 28.738 0.101 0.000 1.337 262 Q HN 0.480 nan 8.270 nan 0.000 0.450 263 D N 0.209 120.617 120.400 0.014 0.000 2.442 263 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 263 D C -0.704 175.591 176.300 -0.008 0.000 1.069 263 D CA -0.706 53.292 54.000 -0.003 0.000 1.017 263 D CB 0.905 41.706 40.800 0.001 0.000 1.172 263 D HN 0.332 nan 8.370 nan 0.000 0.561 264 N N 0.186 118.870 118.700 -0.027 0.000 2.690 264 N HA 0.251 4.991 4.740 -0.000 0.000 0.255 264 N C -2.610 172.870 175.510 -0.051 0.000 1.195 264 N CA -1.615 51.404 53.050 -0.052 0.000 0.790 264 N CB 1.380 39.808 38.487 -0.098 0.000 1.216 264 N HN 0.172 nan 8.380 nan 0.000 0.528 265 P HA 0.182 nan 4.420 nan 0.000 0.232 265 P C -0.835 176.486 177.300 0.034 0.000 1.738 265 P CA 0.021 63.129 63.100 0.012 0.000 0.948 265 P CB -0.520 31.196 31.700 0.027 0.000 1.943 266 N N 0.614 119.311 118.700 -0.005 0.000 2.754 266 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 266 N C 0.473 176.096 175.510 0.188 0.000 1.093 266 N CA 0.890 53.999 53.050 0.097 0.000 0.699 266 N CB -1.459 37.164 38.487 0.227 0.000 1.016 266 N HN 0.517 nan 8.380 nan 0.000 0.552 267 E N -0.685 119.492 120.200 -0.038 0.000 2.306 267 E HA 0.146 4.496 4.350 -0.000 0.000 0.201 267 E C 0.087 176.747 176.600 0.101 0.000 0.874 267 E CA 0.321 56.798 56.400 0.129 0.000 0.972 267 E CB 0.727 30.473 29.700 0.076 0.000 0.957 267 E HN 0.064 nan 8.360 nan 0.000 0.492 268 V N 2.620 122.419 119.914 -0.192 0.000 2.350 268 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 268 V C -0.875 175.062 176.094 -0.262 0.000 1.028 268 V CA -0.278 61.984 62.300 -0.064 0.000 0.860 268 V CB 0.304 32.120 31.823 -0.011 0.000 0.990 268 V HN 0.046 nan 8.190 nan 0.000 0.453 269 F N 3.318 123.365 119.950 0.162 0.000 2.593 269 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 269 F C -0.403 175.539 175.800 0.237 0.000 1.060 269 F CA -1.186 56.936 58.000 0.204 0.000 0.940 269 F CB 1.709 40.836 39.000 0.212 0.000 1.268 269 F HN 0.502 nan 8.300 nan 0.000 0.475 270 Y N 1.445 121.939 120.300 0.323 0.000 2.342 270 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 270 Y C -0.681 175.291 175.900 0.119 0.000 0.965 270 Y CA -1.158 57.067 58.100 0.209 0.000 1.159 270 Y CB 1.025 39.620 38.460 0.226 0.000 1.157 270 Y HN 0.735 nan 8.280 nan 0.000 0.486 271 A N 5.995 128.667 122.820 -0.248 0.000 2.527 271 A HA 0.645 4.965 4.320 -0.000 0.000 0.313 271 A C 0.084 177.256 177.584 -0.686 0.000 1.410 271 A CA -0.130 51.520 52.037 -0.645 0.000 1.060 271 A CB -0.834 17.867 19.000 -0.499 0.000 1.137 271 A HN 0.979 nan 8.150 nan 0.000 0.542 272 A N 2.483 124.792 122.820 -0.851 0.000 2.425 272 A HA 0.436 4.756 4.320 -0.000 0.000 0.249 272 A C 0.568 178.045 177.584 -0.179 0.000 1.084 272 A CA -0.317 51.413 52.037 -0.513 0.000 0.781 272 A CB 0.213 19.134 19.000 -0.132 0.000 1.019 272 A HN 0.759 nan 8.150 nan 0.000 0.490 273 D N 0.961 121.345 120.400 -0.026 0.000 2.154 273 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 273 D C 0.503 176.859 176.300 0.093 0.000 0.977 273 D CA 1.244 55.245 54.000 0.001 0.000 0.869 273 D CB 0.101 40.925 40.800 0.040 0.000 1.022 273 D HN 0.624 nan 8.370 nan 0.000 0.461 274 R N 0.497 121.095 120.500 0.164 0.000 2.725 274 R HA 0.467 4.807 4.340 -0.000 0.000 0.277 274 R C -2.123 174.295 176.300 0.197 0.000 0.987 274 R CA -1.271 54.972 56.100 0.238 0.000 0.901 274 R CB 2.158 32.579 30.300 0.202 0.000 1.207 274 R HN 0.090 nan 8.270 nan 0.000 0.463 275 P HA 0.289 nan 4.420 nan 0.000 0.293 275 P C -1.486 175.943 177.300 0.216 0.000 1.304 275 P CA -0.291 62.876 63.100 0.111 0.000 0.767 275 P CB 0.522 32.231 31.700 0.015 0.000 1.247 276 Y N -4.371 115.944 120.300 0.024 0.000 2.519 276 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 276 Y C -0.088 175.762 175.900 -0.083 0.000 1.089 276 Y CA -1.469 56.545 58.100 -0.143 0.000 1.025 276 Y CB 0.388 38.703 38.460 -0.242 0.000 1.318 276 Y HN 0.564 nan 8.280 nan 0.000 0.452 277 G N 1.828 110.614 108.800 -0.024 0.000 2.491 277 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 277 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 277 G C -1.585 173.330 174.900 0.025 0.000 1.266 277 G CA -0.366 44.731 45.100 -0.006 0.000 0.844 277 G HN 0.815 nan 8.290 nan 0.000 0.571 278 L N 2.296 123.511 121.223 -0.013 0.000 2.457 278 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 278 L C -1.178 175.691 176.870 -0.000 0.000 0.979 278 L CA -0.726 54.134 54.840 0.034 0.000 0.857 278 L CB 1.537 43.609 42.059 0.023 0.000 1.213 278 L HN 0.318 nan 8.230 nan 0.000 0.418 279 I N 4.359 124.930 120.570 0.002 0.000 2.354 279 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 279 I C -0.248 175.870 176.117 0.001 0.000 0.989 279 I CA -0.099 61.199 61.300 -0.005 0.000 1.188 279 I CB 1.708 39.703 38.000 -0.009 0.000 1.342 279 I HN 0.590 nan 8.210 nan 0.000 0.457 280 E N 5.191 125.389 120.200 -0.003 0.000 2.367 280 E HA 0.940 5.290 4.350 -0.000 0.000 0.273 280 E C -1.327 175.264 176.600 -0.014 0.000 0.903 280 E CA -1.340 55.053 56.400 -0.011 0.000 0.764 280 E CB 2.724 32.411 29.700 -0.021 0.000 1.252 280 E HN 0.599 nan 8.360 nan 0.000 0.446 281 A N 0.895 123.700 122.820 -0.025 0.000 2.567 281 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 281 A C -1.325 176.227 177.584 -0.053 0.000 1.048 281 A CA -0.766 51.258 52.037 -0.022 0.000 0.661 281 A CB 1.883 20.900 19.000 0.028 0.000 1.288 281 A HN 0.385 nan 8.150 nan 0.000 0.424 282 T N 1.161 115.681 114.554 -0.056 0.000 2.786 282 T HA 0.584 4.934 4.350 -0.000 0.000 0.283 282 T C -0.864 173.828 174.700 -0.012 0.000 0.992 282 T CA 0.010 62.059 62.100 -0.086 0.000 0.954 282 T CB 0.484 69.260 68.868 -0.154 0.000 0.934 282 T HN 0.405 nan 8.240 nan 0.000 0.440 283 I N 4.574 125.138 120.570 -0.011 0.000 2.354 283 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 283 I C 0.286 176.407 176.117 0.007 0.000 1.007 283 I CA -0.308 60.991 61.300 -0.002 0.000 1.167 283 I CB 1.280 39.227 38.000 -0.089 0.000 1.320 283 I HN 0.610 nan 8.210 nan 0.000 0.458 284 Q N 5.084 124.904 119.800 0.033 0.000 2.445 284 Q HA 0.640 4.980 4.340 -0.000 0.000 0.281 284 Q C -0.435 175.596 176.000 0.051 0.000 1.101 284 Q CA -1.229 54.604 55.803 0.050 0.000 0.833 284 Q CB 1.839 30.615 28.738 0.063 0.000 1.416 284 Q HN 0.433 nan 8.270 nan 0.000 0.451 285 R N 1.376 121.913 120.500 0.061 0.000 2.248 285 R HA 0.049 4.389 4.340 -0.000 0.000 0.328 285 R C -0.354 175.982 176.300 0.060 0.000 1.067 285 R CA -0.113 56.021 56.100 0.057 0.000 0.924 285 R CB 0.666 31.004 30.300 0.064 0.000 1.013 285 R HN 0.771 nan 8.270 nan 0.000 0.454 286 E N 3.377 123.609 120.200 0.055 0.000 2.820 286 E HA -0.131 4.219 4.350 -0.000 0.000 0.251 286 E C 0.391 177.023 176.600 0.052 0.000 0.944 286 E CA 1.411 57.843 56.400 0.053 0.000 0.955 286 E CB 0.086 29.815 29.700 0.048 0.000 0.904 286 E HN 0.951 nan 8.360 nan 0.000 0.513 287 G N 3.147 111.979 108.800 0.055 0.000 2.176 287 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.232 287 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.232 287 G C 0.164 175.103 174.900 0.065 0.000 0.986 287 G CA 0.225 45.358 45.100 0.054 0.000 0.643 287 G HN 0.891 nan 8.290 nan 0.000 0.522 288 S N -0.235 115.510 115.700 0.075 0.000 2.632 288 S HA 0.637 5.107 4.470 -0.000 0.000 0.267 288 S C 0.542 175.205 174.600 0.106 0.000 1.276 288 S CA -0.038 58.218 58.200 0.094 0.000 0.998 288 S CB 1.682 64.944 63.200 0.103 0.000 0.953 288 S HN 0.713 nan 8.310 nan 0.000 0.547 289 R N 0.322 120.901 120.500 0.132 0.000 2.640 289 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 289 R C 1.327 177.719 176.300 0.153 0.000 1.024 289 R CA 0.503 56.691 56.100 0.146 0.000 1.085 289 R CB -0.019 30.400 30.300 0.199 0.000 0.963 289 R HN 0.866 nan 8.270 nan 0.000 0.426 290 A N 3.526 126.419 122.820 0.122 0.000 1.825 290 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 290 A C 0.918 178.585 177.584 0.139 0.000 1.206 290 A CA 1.899 54.000 52.037 0.105 0.000 0.609 290 A CB -0.682 18.362 19.000 0.073 0.000 0.851 290 A HN 0.882 nan 8.150 nan 0.000 0.445 291 D N -1.232 119.261 120.400 0.154 0.000 2.434 291 D HA 0.483 5.123 4.640 -0.000 0.000 0.275 291 D C -0.357 176.109 176.300 0.277 0.000 1.172 291 D CA -0.425 53.702 54.000 0.211 0.000 0.916 291 D CB -0.302 40.574 40.800 0.127 0.000 1.041 291 D HN 0.577 nan 8.370 nan 0.000 0.501 292 H N 1.187 120.454 119.070 0.328 0.000 2.871 292 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 292 H C -1.436 173.971 175.328 0.131 0.000 1.092 292 H CA -0.387 55.770 56.048 0.182 0.000 1.420 292 H CB 1.670 31.483 29.762 0.085 0.000 1.400 292 H HN 0.178 nan 8.280 nan 0.000 0.604 293 P HA -0.137 nan 4.420 nan 0.000 0.218 293 P C 1.627 178.946 177.300 0.031 0.000 1.149 293 P CA 1.033 64.102 63.100 -0.052 0.000 0.817 293 P CB 0.094 31.701 31.700 -0.156 0.000 0.785 294 I N -1.839 118.784 120.570 0.090 0.000 2.502 294 I HA -0.211 3.959 4.170 -0.000 0.000 0.258 294 I C 1.260 177.257 176.117 -0.199 0.000 1.172 294 I CA 1.399 62.621 61.300 -0.130 0.000 1.430 294 I CB -0.168 37.630 38.000 -0.337 0.000 1.086 294 I HN 0.006 nan 8.210 nan 0.000 0.440 295 W N -0.253 121.098 121.300 0.085 0.000 2.678 295 W HA -0.031 4.629 4.660 -0.000 0.000 0.256 295 W C 2.609 179.138 176.519 0.017 0.000 1.280 295 W CA 0.252 57.619 57.345 0.037 0.000 1.345 295 W CB -0.261 29.226 29.460 0.045 0.000 1.118 295 W HN -0.022 nan 8.180 nan 0.000 0.629 296 S N 0.079 115.896 115.700 0.194 0.000 2.428 296 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 296 S C 1.129 175.765 174.600 0.060 0.000 1.014 296 S CA 1.084 59.350 58.200 0.109 0.000 0.957 296 S CB -1.280 61.960 63.200 0.067 0.000 0.784 296 S HN 0.539 nan 8.310 nan 0.000 0.499 297 N N 0.000 118.719 118.700 0.032 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.492 38.487 0.008 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667