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 1vax_1_B 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 0.000 174.697 174.700 -0.005 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 -0.004 0.000 0.612 12 K N 1.802 122.199 120.400 -0.005 0.000 2.234 12 K HA 0.801 5.120 4.320 -0.002 0.000 0.277 12 K C -0.420 176.176 176.600 -0.006 0.000 1.038 12 K CA -0.491 55.793 56.287 -0.005 0.000 0.888 12 K CB 1.139 33.636 32.500 -0.005 0.000 1.091 12 K HN 0.724 nan 8.250 nan 0.000 0.467 13 V N 2.180 122.090 119.914 -0.007 0.000 2.547 13 V HA 0.637 4.756 4.120 -0.002 0.000 0.299 13 V C -0.462 175.625 176.094 -0.011 0.000 1.040 13 V CA -0.791 61.504 62.300 -0.009 0.000 0.913 13 V CB 1.888 33.706 31.823 -0.008 0.000 0.992 13 V HN 0.641 nan 8.190 nan 0.000 0.449 14 V N 4.857 124.762 119.914 -0.016 0.000 2.709 14 V HA 0.403 4.522 4.120 -0.002 0.000 0.308 14 V C -0.270 175.804 176.094 -0.034 0.000 1.062 14 V CA -0.663 61.624 62.300 -0.021 0.000 0.901 14 V CB 2.090 33.902 31.823 -0.019 0.000 1.003 14 V HN 0.715 nan 8.190 nan 0.000 0.425 15 L N 4.240 125.434 121.223 -0.048 0.000 2.418 15 L HA 0.510 4.849 4.340 -0.002 0.000 0.274 15 L C 0.936 177.757 176.870 -0.081 0.000 1.135 15 L CA 0.499 55.286 54.840 -0.089 0.000 0.870 15 L CB 0.552 42.534 42.059 -0.127 0.000 1.154 15 L HN 0.882 nan 8.230 nan 0.000 0.462 16 G N 3.998 112.751 108.800 -0.079 0.000 2.882 16 G HA2 0.209 4.168 3.960 -0.002 0.000 0.164 16 G HA3 0.209 4.168 3.960 -0.002 0.000 0.164 16 G C -0.616 174.248 174.900 -0.060 0.000 1.429 16 G CA -0.526 44.540 45.100 -0.056 0.000 1.059 16 G HN 0.661 nan 8.290 nan 0.000 0.581 17 Q N 0.415 120.192 119.800 -0.038 0.000 2.349 17 Q HA 0.280 4.619 4.340 -0.002 0.000 0.287 17 Q C -0.472 175.511 176.000 -0.028 0.000 1.044 17 Q CA 0.638 56.427 55.803 -0.023 0.000 0.918 17 Q CB 0.433 29.162 28.738 -0.014 0.000 1.242 17 Q HN 0.654 nan 8.270 nan 0.000 0.405 18 N N 0.199 118.902 118.700 0.006 0.000 2.710 18 N HA 0.403 5.142 4.740 -0.002 0.000 0.257 18 N C -1.909 173.672 175.510 0.118 0.000 1.327 18 N CA -0.938 52.134 53.050 0.036 0.000 0.861 18 N CB 1.510 39.972 38.487 -0.042 0.000 1.532 18 N HN 0.578 nan 8.380 nan 0.000 0.499 19 Q N -0.886 118.984 119.800 0.116 0.000 2.594 19 Q HA 0.501 4.840 4.340 -0.002 0.000 0.278 19 Q C -1.932 174.118 176.000 0.083 0.000 0.961 19 Q CA -1.116 54.744 55.803 0.095 0.000 0.844 19 Q CB 1.695 30.411 28.738 -0.037 0.000 1.475 19 Q HN 0.806 nan 8.270 nan 0.000 0.389 20 Y N -1.139 119.024 120.300 -0.229 0.000 2.609 20 Y HA 0.917 5.466 4.550 -0.002 0.000 0.336 20 Y C -0.657 175.064 175.900 -0.298 0.000 1.129 20 Y CA -0.073 57.873 58.100 -0.255 0.000 1.040 20 Y CB 1.496 39.775 38.460 -0.303 0.000 1.310 20 Y HN 1.116 nan 8.280 nan 0.000 0.460 21 G N 1.559 110.037 108.800 -0.536 0.000 2.335 21 G HA2 0.400 4.359 3.960 -0.002 0.000 0.291 21 G HA3 0.400 4.359 3.960 -0.002 0.000 0.291 21 G C -2.169 172.555 174.900 -0.295 0.000 1.261 21 G CA -1.215 43.522 45.100 -0.605 0.000 0.871 21 G HN 0.621 nan 8.290 nan 0.000 0.491 22 K N 0.322 120.566 120.400 -0.259 0.000 2.213 22 K HA 0.778 5.097 4.320 -0.002 0.000 0.270 22 K C 0.012 176.533 176.600 -0.131 0.000 1.002 22 K CA 0.143 56.342 56.287 -0.147 0.000 0.868 22 K CB 1.213 33.648 32.500 -0.107 0.000 1.093 22 K HN 0.968 nan 8.250 nan 0.000 0.454 23 A N 3.669 126.434 122.820 -0.091 0.000 2.312 23 A HA 0.423 4.742 4.320 -0.002 0.000 0.326 23 A C -0.812 176.750 177.584 -0.036 0.000 1.172 23 A CA -0.381 51.612 52.037 -0.073 0.000 0.821 23 A CB 0.128 19.088 19.000 -0.066 0.000 1.166 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 E N -0.011 120.175 120.200 -0.024 0.000 2.240 24 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 24 E C -0.828 175.789 176.600 0.028 0.000 1.385 24 E CA 0.376 56.783 56.400 0.012 0.000 0.686 24 E CB -1.516 28.198 29.700 0.023 0.000 1.125 24 E HN 0.390 nan 8.360 nan 0.000 0.359 25 V N 2.248 122.167 119.914 0.008 0.000 2.389 25 V HA 0.115 4.234 4.120 -0.002 0.000 0.264 25 V C 0.874 177.001 176.094 0.055 0.000 1.049 25 V CA -0.177 62.130 62.300 0.012 0.000 0.932 25 V CB 0.913 32.669 31.823 -0.113 0.000 1.011 25 V HN 0.208 nan 8.190 nan 0.000 0.475 26 R N 5.229 125.811 120.500 0.137 0.000 2.248 26 R HA 0.399 4.738 4.340 -0.002 0.000 0.328 26 R C -0.680 175.760 176.300 0.233 0.000 1.067 26 R CA -0.373 55.831 56.100 0.173 0.000 0.924 26 R CB 1.124 31.517 30.300 0.155 0.000 1.013 26 R HN 0.469 nan 8.270 nan 0.000 0.454 27 L N 3.861 125.200 121.223 0.193 0.000 2.365 27 L HA 0.511 4.850 4.340 -0.002 0.000 0.273 27 L C -1.238 175.729 176.870 0.161 0.000 1.000 27 L CA -0.762 54.213 54.840 0.224 0.000 0.819 27 L CB 2.292 44.415 42.059 0.107 0.000 1.284 27 L HN 0.215 nan 8.230 nan 0.000 0.418 28 V N 4.874 124.869 119.914 0.134 0.000 2.483 28 V HA 0.418 4.537 4.120 -0.002 0.000 0.297 28 V C -0.455 175.643 176.094 0.007 0.000 1.027 28 V CA -0.737 61.589 62.300 0.043 0.000 0.855 28 V CB 1.866 33.681 31.823 -0.014 0.000 0.995 28 V HN 0.751 nan 8.190 nan 0.000 0.424 29 K N 4.624 125.004 120.400 -0.034 0.000 2.339 29 K HA 0.635 4.954 4.320 -0.002 0.000 0.264 29 K C -1.178 175.316 176.600 -0.177 0.000 0.986 29 K CA -0.318 55.923 56.287 -0.077 0.000 0.866 29 K CB 1.567 34.015 32.500 -0.087 0.000 1.103 29 K HN 0.398 nan 8.250 nan 0.000 0.441 30 V N 4.156 123.967 119.914 -0.171 0.000 2.394 30 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 30 V C -0.271 175.693 176.094 -0.218 0.000 1.031 30 V CA -0.692 61.478 62.300 -0.217 0.000 0.881 30 V CB 1.693 33.389 31.823 -0.211 0.000 0.982 30 V HN 0.837 nan 8.190 nan 0.000 0.451 31 T N 5.815 120.240 114.554 -0.214 0.000 2.743 31 T HA 0.439 4.788 4.350 -0.002 0.000 0.292 31 T C 0.379 174.955 174.700 -0.207 0.000 0.972 31 T CA -0.511 61.480 62.100 -0.182 0.000 0.967 31 T CB 0.276 69.057 68.868 -0.145 0.000 0.926 31 T HN 0.836 nan 8.240 nan 0.000 0.459 32 R N 1.594 121.948 120.500 -0.242 0.000 2.711 32 R HA 0.229 4.568 4.340 -0.002 0.000 0.350 32 R C 0.514 176.758 176.300 -0.093 0.000 1.146 32 R CA -0.572 55.353 56.100 -0.292 0.000 1.190 32 R CB -0.673 29.192 30.300 -0.725 0.000 1.312 32 R HN 0.410 nan 8.270 nan 0.000 0.635 33 N N 0.102 118.775 118.700 -0.045 0.000 2.188 33 N HA -0.150 4.589 4.740 -0.002 0.000 0.184 33 N C 0.687 176.210 175.510 0.021 0.000 1.018 33 N CA 1.659 54.699 53.050 -0.016 0.000 0.858 33 N CB -0.103 38.374 38.487 -0.017 0.000 0.989 33 N HN 0.492 nan 8.380 nan 0.000 0.426 34 T N -4.571 110.015 114.554 0.053 0.000 2.889 34 T HA 0.723 5.072 4.350 -0.002 0.000 0.278 34 T C 1.034 175.827 174.700 0.156 0.000 0.995 34 T CA -0.476 61.670 62.100 0.078 0.000 0.966 34 T CB 1.224 70.130 68.868 0.063 0.000 1.237 34 T HN 0.117 nan 8.240 nan 0.000 0.591 35 A N -0.193 122.702 122.820 0.124 0.000 2.167 35 A HA 0.214 4.533 4.320 -0.002 0.000 0.214 35 A C 1.564 179.228 177.584 0.134 0.000 1.151 35 A CA 0.419 52.531 52.037 0.125 0.000 0.735 35 A CB -0.605 18.424 19.000 0.048 0.000 0.802 35 A HN 0.626 nan 8.150 nan 0.000 0.467 36 R N 1.508 122.102 120.500 0.158 0.000 2.608 36 R HA 0.211 4.550 4.340 -0.002 0.000 0.277 36 R C -0.604 175.870 176.300 0.290 0.000 1.341 36 R CA -0.178 56.015 56.100 0.155 0.000 1.199 36 R CB -1.231 29.127 30.300 0.096 0.000 1.156 36 R HN 0.640 nan 8.270 nan 0.000 0.558 37 H N 1.595 120.779 119.070 0.190 0.000 2.771 37 H HA 0.139 4.694 4.556 -0.002 0.000 0.364 37 H C -0.089 175.388 175.328 0.249 0.000 1.133 37 H CA -0.234 55.944 56.048 0.218 0.000 1.423 37 H CB 1.031 30.982 29.762 0.316 0.000 1.425 37 H HN 0.411 nan 8.280 nan 0.000 0.606 38 E N 1.982 122.284 120.200 0.171 0.000 2.288 38 E HA 0.349 4.698 4.350 -0.002 0.000 0.268 38 E C -0.604 175.872 176.600 -0.207 0.000 0.885 38 E CA -0.793 55.617 56.400 0.017 0.000 0.767 38 E CB 2.797 32.485 29.700 -0.020 0.000 1.220 38 E HN 0.331 nan 8.360 nan 0.000 0.427 39 I N 1.666 122.031 120.570 -0.343 0.000 2.465 39 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 39 I C -0.310 175.666 176.117 -0.235 0.000 1.014 39 I CA -0.555 60.475 61.300 -0.450 0.000 1.093 39 I CB 1.673 39.135 38.000 -0.897 0.000 1.267 39 I HN 0.354 nan 8.210 nan 0.000 0.431 40 Q N 3.810 123.489 119.800 -0.200 0.000 2.320 40 Q HA 0.328 4.667 4.340 -0.002 0.000 0.268 40 Q C -1.276 174.726 176.000 0.003 0.000 1.023 40 Q CA -0.616 55.131 55.803 -0.092 0.000 0.744 40 Q CB 2.631 31.236 28.738 -0.221 0.000 1.246 40 Q HN 0.388 nan 8.270 nan 0.000 0.462 41 D N 3.920 124.386 120.400 0.110 0.000 2.381 41 D HA 0.481 5.120 4.640 -0.002 0.000 0.235 41 D C -1.257 175.138 176.300 0.160 0.000 1.068 41 D CA -0.223 53.918 54.000 0.234 0.000 0.832 41 D CB 0.788 41.922 40.800 0.557 0.000 1.101 41 D HN 0.453 nan 8.370 nan 0.000 0.515 42 L N 2.862 124.162 121.223 0.130 0.000 2.350 42 L HA 0.513 4.852 4.340 -0.002 0.000 0.260 42 L C 0.088 177.014 176.870 0.092 0.000 1.015 42 L CA -0.985 53.848 54.840 -0.012 0.000 0.821 42 L CB 2.393 44.417 42.059 -0.058 0.000 1.370 42 L HN 0.274 nan 8.230 nan 0.000 0.416 43 N N 0.859 119.557 118.700 -0.004 0.000 2.569 43 N HA 0.465 5.204 4.740 -0.002 0.000 0.254 43 N C -1.587 173.919 175.510 -0.006 0.000 1.004 43 N CA -0.338 52.766 53.050 0.089 0.000 0.904 43 N CB 1.538 40.136 38.487 0.186 0.000 1.165 43 N HN 0.255 nan 8.380 nan 0.000 0.513 44 V N 2.226 122.142 119.914 0.002 0.000 2.472 44 V HA 0.457 4.576 4.120 -0.002 0.000 0.290 44 V C 0.299 176.375 176.094 -0.030 0.000 1.037 44 V CA -0.259 62.035 62.300 -0.010 0.000 0.908 44 V CB 1.633 33.466 31.823 0.017 0.000 0.985 44 V HN 0.529 nan 8.190 nan 0.000 0.454 45 T N 3.037 117.567 114.554 -0.041 0.000 2.848 45 T HA 0.498 4.847 4.350 -0.002 0.000 0.285 45 T C -0.525 174.102 174.700 -0.121 0.000 0.995 45 T CA -0.405 61.642 62.100 -0.088 0.000 0.970 45 T CB 1.560 70.366 68.868 -0.102 0.000 0.976 45 T HN 0.716 nan 8.240 nan 0.000 0.441 46 S N 3.192 118.771 115.700 -0.201 0.000 2.561 46 S HA 0.577 5.046 4.470 -0.002 0.000 0.303 46 S C -1.349 172.905 174.600 -0.576 0.000 1.110 46 S CA -0.625 57.363 58.200 -0.353 0.000 1.034 46 S CB 0.841 63.973 63.200 -0.112 0.000 1.010 46 S HN 0.668 nan 8.310 nan 0.000 0.482 47 Q N 3.498 122.783 119.800 -0.857 0.000 2.331 47 Q HA 0.545 4.884 4.340 -0.002 0.000 0.272 47 Q C -1.271 174.226 176.000 -0.837 0.000 1.062 47 Q CA -0.720 54.633 55.803 -0.749 0.000 0.806 47 Q CB 2.295 30.725 28.738 -0.513 0.000 1.312 47 Q HN 0.634 nan 8.270 nan 0.000 0.431 48 L N 1.668 122.499 121.223 -0.653 0.000 2.334 48 L HA 0.681 5.020 4.340 -0.002 0.000 0.272 48 L C -0.237 176.705 176.870 0.120 0.000 1.020 48 L CA -0.858 53.819 54.840 -0.272 0.000 0.812 48 L CB 1.436 43.417 42.059 -0.131 0.000 1.264 48 L HN 0.422 nan 8.230 nan 0.000 0.439 49 R N 0.436 121.084 120.500 0.248 0.000 2.750 49 R HA 0.850 5.189 4.340 -0.002 0.000 0.281 49 R C -0.291 176.128 176.300 0.200 0.000 0.972 49 R CA -0.511 55.780 56.100 0.318 0.000 0.912 49 R CB 2.302 32.660 30.300 0.097 0.000 1.187 49 R HN 0.880 nan 8.270 nan 0.000 0.464 50 G N 0.791 109.574 108.800 -0.028 0.000 2.441 50 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.222 50 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.222 50 G C -1.743 172.843 174.900 -0.524 0.000 1.254 50 G CA -0.759 44.157 45.100 -0.306 0.000 0.959 50 G HN 0.520 nan 8.290 nan 0.000 0.474 51 D N 0.414 120.488 120.400 -0.543 0.000 2.453 51 D HA 0.544 5.183 4.640 -0.002 0.000 0.223 51 D C -0.005 176.052 176.300 -0.405 0.000 1.183 51 D CA -0.360 53.435 54.000 -0.342 0.000 0.933 51 D CB -0.486 40.233 40.800 -0.135 0.000 1.038 51 D HN 0.237 nan 8.370 nan 0.000 0.513 52 F N 1.752 121.784 119.950 0.137 0.000 2.735 52 F HA 0.188 4.714 4.527 -0.002 0.000 0.304 52 F C 1.815 177.719 175.800 0.174 0.000 1.119 52 F CA -0.634 57.444 58.000 0.129 0.000 1.280 52 F CB 0.543 39.631 39.000 0.147 0.000 0.994 52 F HN 0.248 nan 8.300 nan 0.000 0.520 53 E N 2.043 122.362 120.200 0.199 0.000 2.033 53 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 53 E C 2.327 178.998 176.600 0.119 0.000 1.011 53 E CA 2.054 58.532 56.400 0.129 0.000 0.815 53 E CB -0.189 29.542 29.700 0.052 0.000 0.755 53 E HN 0.308 nan 8.360 nan 0.000 0.451 54 A N 0.481 123.329 122.820 0.046 0.000 1.978 54 A HA -0.066 4.253 4.320 -0.002 0.000 0.220 54 A C 2.391 179.948 177.584 -0.045 0.000 1.170 54 A CA 2.090 54.111 52.037 -0.027 0.000 0.636 54 A CB -0.943 17.989 19.000 -0.113 0.000 0.810 54 A HN 0.414 nan 8.150 nan 0.000 0.448 55 A N -0.858 121.942 122.820 -0.034 0.000 1.930 55 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 55 A C 1.937 179.394 177.584 -0.211 0.000 1.175 55 A CA 1.881 53.821 52.037 -0.161 0.000 0.627 55 A CB -0.687 18.166 19.000 -0.244 0.000 0.815 55 A HN 0.674 nan 8.150 nan 0.000 0.443 56 H N -0.579 118.455 119.070 -0.060 0.000 2.355 56 H HA -0.023 4.532 4.556 -0.002 0.000 0.303 56 H C 2.629 177.929 175.328 -0.046 0.000 1.061 56 H CA 2.045 58.061 56.048 -0.054 0.000 1.368 56 H CB -0.297 29.448 29.762 -0.028 0.000 1.412 56 H HN 0.621 nan 8.280 nan 0.000 0.523 57 T N -2.321 112.287 114.554 0.091 0.000 2.942 57 T HA 0.126 4.475 4.350 -0.002 0.000 0.265 57 T C 1.934 176.630 174.700 -0.006 0.000 1.062 57 T CA 0.888 63.008 62.100 0.032 0.000 1.139 57 T CB -0.054 68.828 68.868 0.023 0.000 0.883 57 T HN 0.320 nan 8.240 nan 0.000 0.468 58 A N 0.094 122.898 122.820 -0.028 0.000 2.287 58 A HA 0.692 5.011 4.320 -0.002 0.000 0.214 58 A C 1.857 179.400 177.584 -0.070 0.000 1.228 58 A CA 0.551 52.560 52.037 -0.048 0.000 0.939 58 A CB -0.186 18.782 19.000 -0.054 0.000 0.992 58 A HN 1.353 nan 8.150 nan 0.000 0.502 59 G N 0.346 109.091 108.800 -0.092 0.000 2.136 59 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.242 59 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.242 59 G C -0.216 174.606 174.900 -0.130 0.000 0.989 59 G CA 0.327 45.355 45.100 -0.120 0.000 0.682 59 G HN 0.628 nan 8.290 nan 0.000 0.522 60 D N 0.391 120.709 120.400 -0.137 0.000 2.336 60 D HA 0.315 4.954 4.640 -0.002 0.000 0.249 60 D C 1.157 177.337 176.300 -0.201 0.000 1.213 60 D CA -0.570 53.335 54.000 -0.160 0.000 0.870 60 D CB 0.152 40.850 40.800 -0.170 0.000 1.076 60 D HN 0.117 nan 8.370 nan 0.000 0.483 61 N N 3.212 121.800 118.700 -0.186 0.000 2.313 61 N HA 0.041 4.780 4.740 -0.002 0.000 0.207 61 N C 1.243 176.629 175.510 -0.207 0.000 1.141 61 N CA 0.076 53.010 53.050 -0.194 0.000 0.830 61 N CB 0.616 39.012 38.487 -0.152 0.000 1.008 61 N HN 0.493 nan 8.380 nan 0.000 0.481 62 A N 0.535 123.184 122.820 -0.286 0.000 1.948 62 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 62 A C 1.429 178.720 177.584 -0.489 0.000 1.177 62 A CA 1.384 53.213 52.037 -0.346 0.000 0.636 62 A CB -0.401 18.332 19.000 -0.444 0.000 0.815 62 A HN 0.290 nan 8.150 nan 0.000 0.449 63 H N -1.504 117.185 119.070 -0.635 0.000 2.551 63 H HA 0.248 4.803 4.556 -0.002 0.000 0.271 63 H C -0.027 175.169 175.328 -0.219 0.000 0.984 63 H CA -0.137 55.231 56.048 -1.132 0.000 1.164 63 H CB -0.173 28.919 29.762 -1.117 0.000 1.437 63 H HN 0.178 nan 8.280 nan 0.000 0.550 64 V N 2.772 122.655 119.914 -0.052 0.000 2.338 64 V HA 0.032 4.151 4.120 -0.002 0.000 0.255 64 V C 0.500 176.641 176.094 0.079 0.000 1.082 64 V CA -0.419 61.837 62.300 -0.073 0.000 0.951 64 V CB 0.448 32.082 31.823 -0.315 0.000 1.102 64 V HN -0.058 nan 8.190 nan 0.000 0.489 65 V N 5.417 125.460 119.914 0.215 0.000 2.425 65 V HA 0.231 4.350 4.120 -0.002 0.000 0.276 65 V C 1.197 177.368 176.094 0.129 0.000 1.017 65 V CA -0.051 62.305 62.300 0.093 0.000 1.062 65 V CB 0.511 32.254 31.823 -0.133 0.000 0.997 65 V HN 0.955 nan 8.190 nan 0.000 0.476 66 A N 4.615 127.491 122.820 0.093 0.000 2.587 66 A HA 0.164 4.483 4.320 -0.002 0.000 0.233 66 A C 1.729 179.342 177.584 0.049 0.000 1.049 66 A CA 0.590 52.672 52.037 0.076 0.000 0.754 66 A CB 0.040 19.073 19.000 0.055 0.000 0.977 66 A HN 1.151 nan 8.150 nan 0.000 0.509 67 T N -0.387 114.189 114.554 0.037 0.000 2.881 67 T HA -0.189 4.160 4.350 -0.002 0.000 0.270 67 T C 1.242 175.930 174.700 -0.020 0.000 1.068 67 T CA 1.895 63.967 62.100 -0.046 0.000 1.131 67 T CB -0.416 68.426 68.868 -0.044 0.000 0.871 67 T HN 0.737 nan 8.240 nan 0.000 0.479 68 D N 1.132 121.543 120.400 0.018 0.000 2.144 68 D HA -0.094 4.545 4.640 -0.002 0.000 0.199 68 D C 2.147 178.483 176.300 0.060 0.000 0.984 68 D CA 1.531 55.554 54.000 0.039 0.000 0.834 68 D CB -0.389 40.437 40.800 0.043 0.000 0.955 68 D HN 0.397 nan 8.370 nan 0.000 0.465 69 T N -0.240 114.356 114.554 0.071 0.000 2.821 69 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 69 T C 1.857 176.638 174.700 0.134 0.000 1.046 69 T CA 0.995 63.163 62.100 0.113 0.000 1.139 69 T CB -0.207 68.751 68.868 0.150 0.000 0.871 69 T HN 0.286 nan 8.240 nan 0.000 0.454 70 Q N 0.591 120.437 119.800 0.077 0.000 2.124 70 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 70 Q C 2.405 178.432 176.000 0.045 0.000 0.977 70 Q CA 1.123 56.968 55.803 0.070 0.000 0.850 70 Q CB -0.147 28.452 28.738 -0.233 0.000 0.901 70 Q HN 0.451 nan 8.270 nan 0.000 0.429 71 K N 0.802 121.207 120.400 0.009 0.000 2.002 71 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 71 K C 1.639 178.264 176.600 0.043 0.000 1.048 71 K CA 1.411 57.697 56.287 -0.002 0.000 0.930 71 K CB 0.031 32.568 32.500 0.062 0.000 0.714 71 K HN 0.120 nan 8.250 nan 0.000 0.438 72 N N 0.446 119.215 118.700 0.115 0.000 2.149 72 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 72 N C 1.687 177.231 175.510 0.057 0.000 1.019 72 N CA 1.849 54.991 53.050 0.153 0.000 0.857 72 N CB -0.762 37.793 38.487 0.114 0.000 0.997 72 N HN 0.288 nan 8.380 nan 0.000 0.426 73 T N 0.915 115.437 114.554 -0.053 0.000 2.746 73 T HA -0.046 4.303 4.350 -0.002 0.000 0.267 73 T C 2.189 176.647 174.700 -0.403 0.000 1.039 73 T CA 0.743 62.640 62.100 -0.339 0.000 1.142 73 T CB -0.357 68.255 68.868 -0.425 0.000 0.866 73 T HN -0.022 nan 8.240 nan 0.000 0.444 74 V N 0.469 120.238 119.914 -0.241 0.000 2.287 74 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 74 V C 2.184 178.268 176.094 -0.017 0.000 1.053 74 V CA 1.714 63.898 62.300 -0.193 0.000 1.027 74 V CB -0.746 30.906 31.823 -0.285 0.000 0.646 74 V HN 0.485 nan 8.190 nan 0.000 0.447 75 Y N 0.402 120.762 120.300 0.099 0.000 2.242 75 Y HA -0.056 4.493 4.550 -0.002 0.000 0.291 75 Y C 2.482 178.462 175.900 0.133 0.000 1.137 75 Y CA 0.964 59.133 58.100 0.116 0.000 1.181 75 Y CB -1.124 37.377 38.460 0.069 0.000 0.989 75 Y HN 0.186 nan 8.280 nan 0.000 0.527 76 A N -0.292 122.670 122.820 0.237 0.000 1.902 76 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 76 A C 2.176 179.969 177.584 0.348 0.000 1.181 76 A CA 1.394 53.562 52.037 0.218 0.000 0.623 76 A CB -1.311 17.768 19.000 0.132 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.206 119.776 119.950 0.053 0.000 2.234 77 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 77 F C 2.811 178.782 175.800 0.285 0.000 1.087 77 F CA 0.278 58.325 58.000 0.078 0.000 1.340 77 F CB -0.030 38.920 39.000 -0.083 0.000 1.031 77 F HN 0.325 nan 8.300 nan 0.000 0.500 78 A N 0.454 123.595 122.820 0.535 0.000 2.019 78 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 78 A C 1.966 179.713 177.584 0.272 0.000 1.164 78 A CA 1.629 53.882 52.037 0.359 0.000 0.644 78 A CB -0.676 18.455 19.000 0.218 0.000 0.805 78 A HN 0.281 nan 8.150 nan 0.000 0.449 79 R N 0.907 121.540 120.500 0.221 0.000 2.117 79 R HA -0.155 4.184 4.340 -0.002 0.000 0.243 79 R C 0.921 177.277 176.300 0.093 0.000 1.143 79 R CA 2.142 58.320 56.100 0.129 0.000 0.968 79 R CB -0.613 29.754 30.300 0.113 0.000 0.863 79 R HN 0.510 nan 8.270 nan 0.000 0.444 80 D N -0.287 120.182 120.400 0.114 0.000 2.347 80 D HA 0.115 4.754 4.640 -0.002 0.000 0.215 80 D C 0.733 177.077 176.300 0.074 0.000 0.976 80 D CA 1.241 55.278 54.000 0.062 0.000 0.884 80 D CB -0.033 40.777 40.800 0.018 0.000 0.915 80 D HN 0.464 nan 8.370 nan 0.000 0.526 81 G N 1.119 110.002 108.800 0.139 0.000 2.814 81 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.677 81 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.677 81 G C -0.651 174.386 174.900 0.228 0.000 1.429 81 G CA -0.445 44.685 45.100 0.049 0.000 0.868 81 G HN 0.215 nan 8.290 nan 0.000 0.553 82 F N -2.719 117.198 119.950 -0.056 0.000 2.628 82 F HA 0.834 5.360 4.527 -0.002 0.000 0.309 82 F C 0.781 176.573 175.800 -0.014 0.000 1.108 82 F CA -0.498 57.496 58.000 -0.009 0.000 0.971 82 F CB 0.813 39.826 39.000 0.021 0.000 1.279 82 F HN 1.214 nan 8.300 nan 0.000 0.441 83 A N 1.038 123.934 122.820 0.127 0.000 1.898 83 A HA 0.313 4.632 4.320 -0.002 0.000 0.216 83 A C 0.973 178.620 177.584 0.105 0.000 1.181 83 A CA 1.996 54.074 52.037 0.067 0.000 0.620 83 A CB -0.774 18.284 19.000 0.098 0.000 0.819 83 A HN 1.156 nan 8.150 nan 0.000 0.442 84 T N -6.589 108.098 114.554 0.222 0.000 2.841 84 T HA 0.441 4.790 4.350 -0.002 0.000 0.296 84 T C 0.610 175.476 174.700 0.275 0.000 1.166 84 T CA 0.236 62.466 62.100 0.216 0.000 1.007 84 T CB 1.062 70.053 68.868 0.205 0.000 1.253 84 T HN -0.048 nan 8.240 nan 0.000 0.511 85 T N 0.810 115.453 114.554 0.148 0.000 2.746 85 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 85 T C 1.634 176.307 174.700 -0.046 0.000 1.039 85 T CA 1.959 64.095 62.100 0.061 0.000 1.142 85 T CB -0.428 68.415 68.868 -0.042 0.000 0.866 85 T HN 0.759 nan 8.240 nan 0.000 0.444 86 E N 1.001 121.063 120.200 -0.231 0.000 2.077 86 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 86 E C 2.175 178.617 176.600 -0.263 0.000 0.989 86 E CA 0.982 57.099 56.400 -0.472 0.000 0.800 86 E CB -0.157 28.695 29.700 -1.414 0.000 0.746 86 E HN 0.581 nan 8.360 nan 0.000 0.452 87 E N -0.474 119.673 120.200 -0.088 0.000 2.110 87 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 87 E C 1.722 178.355 176.600 0.056 0.000 0.988 87 E CA 0.812 57.243 56.400 0.052 0.000 0.804 87 E CB -0.120 29.678 29.700 0.163 0.000 0.745 87 E HN 0.250 nan 8.360 nan 0.000 0.458 88 F N 1.205 121.078 119.950 -0.128 0.000 2.113 88 F HA -0.109 4.417 4.527 -0.002 0.000 0.297 88 F C 1.902 177.567 175.800 -0.226 0.000 1.103 88 F CA 1.224 59.062 58.000 -0.269 0.000 1.248 88 F CB -0.251 38.337 39.000 -0.688 0.000 0.999 88 F HN -0.005 nan 8.300 nan 0.000 0.475 89 L N -0.479 120.629 121.223 -0.191 0.000 2.083 89 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 89 L C 2.494 179.181 176.870 -0.305 0.000 1.083 89 L CA 1.028 55.714 54.840 -0.256 0.000 0.752 89 L CB -0.811 41.185 42.059 -0.104 0.000 0.899 89 L HN 0.213 nan 8.230 nan 0.000 0.433 90 L N -0.443 120.652 121.223 -0.213 0.000 2.046 90 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 90 L C 2.881 179.607 176.870 -0.241 0.000 1.077 90 L CA 1.262 55.989 54.840 -0.188 0.000 0.747 90 L CB -0.450 41.554 42.059 -0.091 0.000 0.896 90 L HN 0.251 nan 8.230 nan 0.000 0.432 91 R N 0.354 120.713 120.500 -0.235 0.000 2.075 91 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 91 R C 2.330 178.501 176.300 -0.214 0.000 1.126 91 R CA 1.283 57.247 56.100 -0.226 0.000 0.963 91 R CB -0.179 29.975 30.300 -0.243 0.000 0.858 91 R HN 0.295 nan 8.270 nan 0.000 0.435 92 L N -0.404 120.595 121.223 -0.373 0.000 1.994 92 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 92 L C 2.621 179.081 176.870 -0.683 0.000 1.071 92 L CA 1.556 56.119 54.840 -0.462 0.000 0.745 92 L CB -0.860 40.840 42.059 -0.599 0.000 0.892 92 L HN 0.445 nan 8.230 nan 0.000 0.431 93 G N -0.131 107.982 108.800 -1.146 0.000 2.446 93 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.217 93 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.217 93 G C 1.671 176.205 174.900 -0.609 0.000 1.168 93 G CA 0.987 45.144 45.100 -1.573 0.000 0.771 93 G HN 0.295 nan 8.290 nan 0.000 0.551 94 K N -0.181 120.004 120.400 -0.359 0.000 2.057 94 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 94 K C 2.226 178.735 176.600 -0.152 0.000 1.049 94 K CA 1.711 57.885 56.287 -0.189 0.000 0.931 94 K CB -0.342 32.071 32.500 -0.146 0.000 0.714 94 K HN 0.480 nan 8.250 nan 0.000 0.440 95 H N -0.508 118.414 119.070 -0.247 0.000 2.290 95 H HA -0.155 4.400 4.556 -0.002 0.000 0.298 95 H C 1.614 176.783 175.328 -0.264 0.000 1.087 95 H CA 2.529 58.420 56.048 -0.262 0.000 1.291 95 H CB -0.294 29.306 29.762 -0.269 0.000 1.369 95 H HN 0.190 nan 8.280 nan 0.000 0.492 96 F N 0.355 120.231 119.950 -0.123 0.000 2.146 96 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 96 F C 2.954 178.806 175.800 0.087 0.000 1.096 96 F CA 1.687 59.720 58.000 0.057 0.000 1.275 96 F CB -1.025 38.143 39.000 0.280 0.000 1.008 96 F HN 0.415 nan 8.300 nan 0.000 0.480 97 T N -2.466 112.200 114.554 0.186 0.000 2.857 97 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 97 T C 1.634 176.318 174.700 -0.028 0.000 1.048 97 T CA 1.471 63.641 62.100 0.116 0.000 1.139 97 T CB -0.401 68.531 68.868 0.107 0.000 0.874 97 T HN 0.329 nan 8.240 nan 0.000 0.455 98 E N 0.751 120.882 120.200 -0.115 0.000 2.318 98 E HA 0.196 4.545 4.350 -0.002 0.000 0.193 98 E C 2.301 178.717 176.600 -0.306 0.000 0.998 98 E CA 0.316 56.610 56.400 -0.177 0.000 0.859 98 E CB -0.146 29.461 29.700 -0.155 0.000 0.812 98 E HN 0.658 nan 8.360 nan 0.000 0.492 99 G N 0.292 108.808 108.800 -0.473 0.000 2.712 99 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.212 99 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.212 99 G C 0.056 174.229 174.900 -1.212 0.000 1.142 99 G CA 0.098 44.689 45.100 -0.850 0.000 0.789 99 G HN -0.003 nan 8.290 nan 0.000 0.535 100 F N 0.092 119.789 119.950 -0.421 0.000 2.562 100 F HA 0.354 4.880 4.527 -0.002 0.000 0.319 100 F C 0.192 175.584 175.800 -0.680 0.000 1.154 100 F CA -1.376 56.174 58.000 -0.749 0.000 0.931 100 F CB 1.906 40.328 39.000 -0.963 0.000 1.198 100 F HN -0.153 nan 8.300 nan 0.000 0.444 101 D N 1.739 121.856 120.400 -0.472 0.000 2.178 101 D HA -0.174 4.465 4.640 -0.002 0.000 0.201 101 D C 1.840 178.036 176.300 -0.173 0.000 0.980 101 D CA 1.578 55.440 54.000 -0.230 0.000 0.842 101 D CB -0.105 40.645 40.800 -0.083 0.000 0.948 101 D HN 0.772 nan 8.370 nan 0.000 0.472 102 W N 1.007 122.241 121.300 -0.111 0.000 2.800 102 W HA 0.195 4.854 4.660 -0.001 0.000 0.249 102 W C 0.234 176.598 176.519 -0.258 0.000 1.294 102 W CA -0.284 56.876 57.345 -0.307 0.000 1.402 102 W CB -0.598 28.408 29.460 -0.758 0.000 1.126 102 W HN -0.354 nan 8.180 nan 0.000 0.652 103 V N 3.404 123.172 119.914 -0.244 0.000 2.368 103 V HA 0.126 4.245 4.120 -0.002 0.000 0.266 103 V C 1.277 177.378 176.094 0.012 0.000 1.045 103 V CA 0.649 62.941 62.300 -0.014 0.000 0.899 103 V CB 0.652 32.537 31.823 0.103 0.000 1.006 103 V HN 0.329 nan 8.190 nan 0.000 0.470 104 T N 0.893 115.462 114.554 0.025 0.000 3.022 104 T HA 0.497 4.846 4.350 -0.002 0.000 0.250 104 T C 0.742 175.494 174.700 0.088 0.000 1.060 104 T CA 0.483 62.603 62.100 0.034 0.000 1.013 104 T CB 0.616 69.486 68.868 0.004 0.000 0.982 104 T HN 0.918 nan 8.240 nan 0.000 0.508 105 G N -1.060 107.825 108.800 0.143 0.000 2.435 105 G HA2 0.615 4.574 3.960 -0.002 0.000 0.296 105 G HA3 0.615 4.574 3.960 -0.002 0.000 0.296 105 G C -0.568 174.442 174.900 0.185 0.000 1.240 105 G CA -0.137 45.080 45.100 0.195 0.000 0.872 105 G HN 0.970 nan 8.290 nan 0.000 0.480 106 G N -1.335 107.466 108.800 0.002 0.000 2.341 106 G HA2 0.566 4.525 3.960 -0.002 0.000 0.293 106 G HA3 0.566 4.525 3.960 -0.002 0.000 0.293 106 G C -1.777 172.699 174.900 -0.706 0.000 1.298 106 G CA -0.200 44.567 45.100 -0.555 0.000 0.868 106 G HN 0.790 nan 8.290 nan 0.000 0.540 107 R N -0.217 119.636 120.500 -1.079 0.000 2.514 107 R HA 0.507 4.846 4.340 -0.002 0.000 0.296 107 R C -1.610 174.197 176.300 -0.823 0.000 1.012 107 R CA -0.819 54.908 56.100 -0.620 0.000 0.897 107 R CB 1.171 31.255 30.300 -0.361 0.000 1.184 107 R HN 0.535 nan 8.270 nan 0.000 0.440 108 W N 3.639 124.877 121.300 -0.104 0.000 2.538 108 W HA 0.652 5.312 4.660 -0.001 0.000 0.322 108 W C -0.684 175.761 176.519 -0.123 0.000 1.028 108 W CA -0.756 56.517 57.345 -0.120 0.000 1.228 108 W CB 2.170 31.564 29.460 -0.110 0.000 1.356 108 W HN 0.624 nan 8.180 nan 0.000 0.452 109 A N 2.121 124.952 122.820 0.018 0.000 2.469 109 A HA 1.016 5.335 4.320 -0.002 0.000 0.299 109 A C -1.396 176.161 177.584 -0.045 0.000 1.098 109 A CA -0.620 51.396 52.037 -0.035 0.000 0.737 109 A CB 1.915 20.867 19.000 -0.079 0.000 1.312 109 A HN 0.739 nan 8.150 nan 0.000 0.414 110 A N 0.393 123.163 122.820 -0.083 0.000 2.574 110 A HA 0.705 5.024 4.320 -0.002 0.000 0.297 110 A C -1.189 176.276 177.584 -0.199 0.000 1.062 110 A CA -0.449 51.520 52.037 -0.114 0.000 0.686 110 A CB 1.217 20.165 19.000 -0.087 0.000 1.285 110 A HN 0.787 nan 8.150 nan 0.000 0.403 111 Q N 0.604 120.230 119.800 -0.290 0.000 2.282 111 Q HA 0.523 4.862 4.340 -0.002 0.000 0.260 111 Q C -0.756 174.771 176.000 -0.789 0.000 0.964 111 Q CA -0.427 55.077 55.803 -0.497 0.000 0.880 111 Q CB 2.274 30.710 28.738 -0.503 0.000 1.286 111 Q HN 0.710 nan 8.270 nan 0.000 0.445 112 Q N 2.800 122.108 119.800 -0.821 0.000 2.322 112 Q HA 0.429 4.768 4.340 -0.002 0.000 0.265 112 Q C -1.580 173.754 176.000 -1.111 0.000 0.985 112 Q CA -0.457 54.844 55.803 -0.837 0.000 0.849 112 Q CB 0.899 29.275 28.738 -0.603 0.000 1.274 112 Q HN 0.507 nan 8.270 nan 0.000 0.449 113 F N 3.294 122.992 119.950 -0.420 0.000 2.420 113 F HA 0.458 4.984 4.527 -0.001 0.000 0.342 113 F C -0.409 175.143 175.800 -0.413 0.000 1.113 113 F CA -0.808 56.941 58.000 -0.418 0.000 1.059 113 F CB 0.932 39.817 39.000 -0.191 0.000 1.128 113 F HN 0.438 nan 8.300 nan 0.000 0.475 114 F N 1.038 121.040 119.950 0.086 0.000 2.379 114 F HA 0.440 4.966 4.527 -0.002 0.000 0.332 114 F C -0.629 175.128 175.800 -0.072 0.000 1.096 114 F CA -0.793 57.250 58.000 0.072 0.000 1.105 114 F CB 0.992 40.031 39.000 0.065 0.000 1.189 114 F HN 0.369 nan 8.300 nan 0.000 0.515 115 W N 1.451 122.914 121.300 0.273 0.000 2.844 115 W HA 0.432 5.091 4.660 -0.002 0.000 0.340 115 W C -1.056 175.604 176.519 0.234 0.000 1.093 115 W CA -0.573 56.888 57.345 0.195 0.000 1.212 115 W CB 1.418 30.918 29.460 0.066 0.000 1.422 115 W HN 0.280 nan 8.180 nan 0.000 0.515 116 D N 1.380 122.067 120.400 0.479 0.000 2.342 116 D HA 0.386 5.025 4.640 -0.002 0.000 0.243 116 D C -0.190 176.363 176.300 0.420 0.000 1.019 116 D CA -0.893 53.324 54.000 0.363 0.000 0.864 116 D CB 1.675 42.600 40.800 0.209 0.000 1.315 116 D HN 0.131 nan 8.370 nan 0.000 0.468 117 R N 0.712 121.387 120.500 0.293 0.000 2.594 117 R HA 0.368 4.707 4.340 -0.002 0.000 0.272 117 R C 0.167 176.487 176.300 0.033 0.000 1.074 117 R CA -0.315 55.827 56.100 0.070 0.000 1.105 117 R CB 0.855 31.149 30.300 -0.010 0.000 1.008 117 R HN 0.330 nan 8.270 nan 0.000 0.472 118 I N 3.397 123.933 120.570 -0.057 0.000 2.322 118 I HA -0.003 4.166 4.170 -0.002 0.000 0.292 118 I C -0.049 176.059 176.117 -0.016 0.000 1.060 118 I CA -0.084 61.203 61.300 -0.021 0.000 1.309 118 I CB 0.534 38.499 38.000 -0.059 0.000 1.415 118 I HN 0.703 nan 8.210 nan 0.000 0.492 119 N N 4.346 123.047 118.700 0.003 0.000 2.716 119 N HA -0.263 4.476 4.740 -0.002 0.000 0.250 119 N C 0.241 175.743 175.510 -0.013 0.000 1.033 119 N CA 1.246 54.296 53.050 -0.000 0.000 0.727 119 N CB -1.015 37.472 38.487 0.000 0.000 0.950 119 N HN 0.820 nan 8.380 nan 0.000 0.541 120 D N -2.377 118.014 120.400 -0.014 0.000 3.012 120 D HA -0.278 4.361 4.640 -0.002 0.000 0.222 120 D C -0.283 175.970 176.300 -0.077 0.000 1.167 120 D CA 1.103 55.084 54.000 -0.032 0.000 0.854 120 D CB -0.960 39.823 40.800 -0.028 0.000 1.107 120 D HN 0.677 nan 8.370 nan 0.000 0.421 121 H N 0.388 119.330 119.070 -0.212 0.000 2.897 121 H HA 0.049 4.604 4.556 -0.002 0.000 0.347 121 H C 0.956 176.054 175.328 -0.383 0.000 1.068 121 H CA 0.888 56.750 56.048 -0.310 0.000 1.426 121 H CB 0.967 30.503 29.762 -0.377 0.000 1.410 121 H HN 0.070 nan 8.280 nan 0.000 0.597 122 D N 1.295 121.451 120.400 -0.407 0.000 2.144 122 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 122 D C 1.072 177.312 176.300 -0.101 0.000 0.984 122 D CA 1.588 55.463 54.000 -0.207 0.000 0.834 122 D CB 0.044 40.716 40.800 -0.214 0.000 0.955 122 D HN 0.750 nan 8.370 nan 0.000 0.465 123 H N -2.600 116.493 119.070 0.039 0.000 2.885 123 H HA 0.691 5.246 4.556 -0.002 0.000 0.237 123 H C -0.886 174.220 175.328 -0.369 0.000 1.229 123 H CA -0.495 55.457 56.048 -0.160 0.000 0.947 123 H CB -0.170 29.432 29.762 -0.266 0.000 2.223 123 H HN -0.051 nan 8.280 nan 0.000 0.628 124 A N 1.315 123.592 122.820 -0.906 0.000 2.359 124 A HA 0.639 4.958 4.320 -0.002 0.000 0.303 124 A C -1.646 175.466 177.584 -0.786 0.000 1.066 124 A CA -0.489 51.120 52.037 -0.714 0.000 0.730 124 A CB 1.226 19.668 19.000 -0.929 0.000 1.211 124 A HN 0.209 nan 8.150 nan 0.000 0.439 125 F N 0.683 120.650 119.950 0.028 0.000 2.620 125 F HA 0.766 5.292 4.527 -0.002 0.000 0.320 125 F C 0.611 176.619 175.800 0.346 0.000 1.069 125 F CA -0.575 57.540 58.000 0.191 0.000 0.953 125 F CB 2.371 41.506 39.000 0.225 0.000 1.322 125 F HN 0.584 nan 8.300 nan 0.000 0.479 126 S N 0.485 116.540 115.700 0.592 0.000 2.536 126 S HA 0.751 5.220 4.470 -0.002 0.000 0.287 126 S C -1.005 173.733 174.600 0.231 0.000 1.101 126 S CA -0.953 57.477 58.200 0.383 0.000 0.950 126 S CB 2.125 65.433 63.200 0.179 0.000 1.056 126 S HN 0.686 nan 8.310 nan 0.000 0.481 127 R N 1.802 122.157 120.500 -0.242 0.000 2.389 127 R HA 0.343 4.682 4.340 -0.002 0.000 0.295 127 R C -0.478 175.655 176.300 -0.278 0.000 1.075 127 R CA -0.007 55.661 56.100 -0.720 0.000 1.005 127 R CB 0.093 29.772 30.300 -1.035 0.000 0.987 127 R HN 0.761 nan 8.270 nan 0.000 0.452 128 N N 3.215 121.805 118.700 -0.183 0.000 2.500 128 N HA 0.117 4.856 4.740 -0.002 0.000 0.236 128 N C -0.776 174.727 175.510 -0.011 0.000 1.022 128 N CA -0.148 52.892 53.050 -0.017 0.000 0.935 128 N CB 0.792 39.336 38.487 0.096 0.000 1.147 128 N HN 0.616 nan 8.380 nan 0.000 0.512 129 K N 1.240 121.617 120.400 -0.039 0.000 2.387 129 K HA 0.164 4.483 4.320 -0.002 0.000 0.198 129 K C 0.741 177.358 176.600 0.028 0.000 1.022 129 K CA -0.033 56.239 56.287 -0.024 0.000 1.128 129 K CB 0.424 32.880 32.500 -0.074 0.000 0.853 129 K HN 0.353 nan 8.250 nan 0.000 0.523 130 S N 1.560 117.291 115.700 0.052 0.000 2.555 130 S HA -0.088 4.381 4.470 -0.002 0.000 0.230 130 S C 0.238 174.888 174.600 0.082 0.000 0.978 130 S CA 0.639 58.869 58.200 0.049 0.000 0.934 130 S CB -0.258 62.964 63.200 0.036 0.000 0.766 130 S HN 0.518 nan 8.310 nan 0.000 0.533 131 E N -1.134 119.159 120.200 0.154 0.000 2.388 131 E HA 0.488 4.837 4.350 -0.002 0.000 0.281 131 E C -1.923 174.834 176.600 0.261 0.000 1.046 131 E CA -0.915 55.606 56.400 0.201 0.000 0.825 131 E CB 1.184 31.033 29.700 0.249 0.000 1.243 131 E HN -0.110 nan 8.360 nan 0.000 0.438 132 V N 1.422 121.454 119.914 0.196 0.000 2.588 132 V HA 0.518 4.637 4.120 -0.002 0.000 0.304 132 V C -0.181 175.953 176.094 0.067 0.000 1.042 132 V CA -0.807 61.535 62.300 0.071 0.000 0.877 132 V CB 1.652 33.507 31.823 0.054 0.000 0.996 132 V HN 0.696 nan 8.190 nan 0.000 0.425 133 R N 2.621 123.051 120.500 -0.117 0.000 2.428 133 R HA 0.721 5.060 4.340 -0.002 0.000 0.294 133 R C -0.230 175.948 176.300 -0.203 0.000 1.000 133 R CA -0.109 55.948 56.100 -0.072 0.000 0.960 133 R CB 1.523 31.621 30.300 -0.337 0.000 1.076 133 R HN 0.913 nan 8.270 nan 0.000 0.475 134 T N 0.063 114.541 114.554 -0.127 0.000 2.916 134 T HA 0.829 5.178 4.350 -0.002 0.000 0.292 134 T C -0.965 173.621 174.700 -0.190 0.000 1.055 134 T CA -0.880 61.114 62.100 -0.176 0.000 1.009 134 T CB 1.999 70.781 68.868 -0.143 0.000 1.118 134 T HN 0.672 nan 8.240 nan 0.000 0.497 135 A N 1.242 123.954 122.820 -0.180 0.000 2.517 135 A HA 0.730 5.049 4.320 -0.002 0.000 0.297 135 A C -1.292 176.206 177.584 -0.143 0.000 1.050 135 A CA -0.756 51.176 52.037 -0.174 0.000 0.694 135 A CB 1.735 20.634 19.000 -0.168 0.000 1.277 135 A HN 1.017 nan 8.150 nan 0.000 0.400 136 V N 2.411 122.238 119.914 -0.146 0.000 2.686 136 V HA 0.628 4.747 4.120 -0.002 0.000 0.306 136 V C -1.061 174.985 176.094 -0.079 0.000 1.065 136 V CA -0.476 61.759 62.300 -0.109 0.000 0.894 136 V CB 1.636 33.372 31.823 -0.145 0.000 1.004 136 V HN 0.992 nan 8.190 nan 0.000 0.424 137 L N 3.773 125.002 121.223 0.010 0.000 2.333 137 L HA 0.757 5.096 4.340 -0.002 0.000 0.280 137 L C -0.511 176.452 176.870 0.154 0.000 1.004 137 L CA 0.103 54.986 54.840 0.072 0.000 0.820 137 L CB 1.725 43.845 42.059 0.103 0.000 1.247 137 L HN 0.823 nan 8.230 nan 0.000 0.416 138 E N 4.760 125.024 120.200 0.107 0.000 2.210 138 E HA 0.575 4.924 4.350 -0.002 0.000 0.266 138 E C -1.499 175.204 176.600 0.172 0.000 0.883 138 E CA -0.592 55.878 56.400 0.116 0.000 0.761 138 E CB 1.530 31.243 29.700 0.022 0.000 1.156 138 E HN 0.713 nan 8.360 nan 0.000 0.412 139 I N 2.756 123.475 120.570 0.248 0.000 2.433 139 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 139 I C -0.479 175.724 176.117 0.144 0.000 1.001 139 I CA -0.659 60.771 61.300 0.217 0.000 1.119 139 I CB 2.075 40.259 38.000 0.308 0.000 1.289 139 I HN 0.328 nan 8.210 nan 0.000 0.438 140 S N 4.478 120.234 115.700 0.093 0.000 2.745 140 S HA 0.625 5.094 4.470 -0.002 0.000 0.283 140 S C 0.419 175.047 174.600 0.047 0.000 1.170 140 S CA 0.262 58.495 58.200 0.055 0.000 1.119 140 S CB 0.587 63.801 63.200 0.023 0.000 1.035 140 S HN 1.095 nan 8.310 nan 0.000 0.483 141 G N 4.128 112.956 108.800 0.046 0.000 2.672 141 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.332 141 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.332 141 G C 1.229 176.148 174.900 0.031 0.000 1.213 141 G CA 0.886 46.005 45.100 0.031 0.000 0.980 141 G HN 1.384 nan 8.290 nan 0.000 0.548 142 S N 0.907 116.621 115.700 0.024 0.000 2.548 142 S HA 0.224 4.693 4.470 -0.002 0.000 0.215 142 S C 0.780 175.399 174.600 0.032 0.000 0.976 142 S CA 1.268 59.481 58.200 0.022 0.000 0.908 142 S CB -0.166 63.043 63.200 0.014 0.000 0.781 142 S HN 0.659 nan 8.310 nan 0.000 0.519 143 E N 1.177 121.403 120.200 0.043 0.000 2.202 143 E HA 0.383 4.732 4.350 -0.002 0.000 0.272 143 E C -1.015 175.631 176.600 0.076 0.000 0.951 143 E CA -0.586 55.849 56.400 0.058 0.000 0.813 143 E CB 1.251 30.987 29.700 0.059 0.000 1.151 143 E HN 0.609 nan 8.360 nan 0.000 0.398 144 Q N 0.999 120.851 119.800 0.087 0.000 2.416 144 Q HA 0.792 5.131 4.340 -0.002 0.000 0.281 144 Q C -1.816 174.245 176.000 0.102 0.000 1.067 144 Q CA -1.213 54.648 55.803 0.098 0.000 0.809 144 Q CB 2.021 30.806 28.738 0.077 0.000 1.418 144 Q HN 0.428 nan 8.270 nan 0.000 0.411 145 A N 2.094 124.969 122.820 0.090 0.000 2.515 145 A HA 0.785 5.104 4.320 -0.002 0.000 0.298 145 A C -1.372 176.210 177.584 -0.002 0.000 1.059 145 A CA -0.757 51.297 52.037 0.030 0.000 0.698 145 A CB 1.483 20.455 19.000 -0.046 0.000 1.289 145 A HN 0.712 nan 8.150 nan 0.000 0.404 146 I N 1.671 122.255 120.570 0.024 0.000 2.465 146 I HA 0.485 4.654 4.170 -0.002 0.000 0.291 146 I C -0.999 175.091 176.117 -0.045 0.000 1.014 146 I CA -0.964 60.359 61.300 0.038 0.000 1.093 146 I CB 2.141 40.253 38.000 0.187 0.000 1.267 146 I HN 0.332 nan 8.210 nan 0.000 0.431 147 V N 5.502 125.295 119.914 -0.201 0.000 2.444 147 V HA 0.665 4.784 4.120 -0.002 0.000 0.294 147 V C 0.144 175.999 176.094 -0.397 0.000 1.022 147 V CA -0.418 61.657 62.300 -0.375 0.000 0.850 147 V CB 1.587 33.100 31.823 -0.516 0.000 0.992 147 V HN 0.838 nan 8.190 nan 0.000 0.426 148 A N 3.653 126.060 122.820 -0.688 0.000 2.311 148 A HA 1.046 5.365 4.320 -0.002 0.000 0.334 148 A C 0.229 177.006 177.584 -1.345 0.000 1.139 148 A CA 0.041 51.634 52.037 -0.741 0.000 0.830 148 A CB 1.793 20.578 19.000 -0.359 0.000 1.234 148 A HN 1.272 nan 8.150 nan 0.000 0.483 149 G N -1.043 107.227 108.800 -0.884 0.000 2.600 149 G HA2 0.552 4.511 3.960 -0.002 0.000 0.293 149 G HA3 0.552 4.511 3.960 -0.002 0.000 0.293 149 G C -1.707 173.144 174.900 -0.081 0.000 1.408 149 G CA -0.243 44.412 45.100 -0.743 0.000 0.782 149 G HN 1.150 nan 8.290 nan 0.000 0.482 150 I N -0.146 120.489 120.570 0.108 0.000 2.769 150 I HA 0.733 4.902 4.170 -0.002 0.000 0.298 150 I C -1.114 175.084 176.117 0.134 0.000 1.128 150 I CA -0.833 60.620 61.300 0.254 0.000 1.031 150 I CB 2.270 40.468 38.000 0.330 0.000 1.235 150 I HN 0.889 nan 8.210 nan 0.000 0.423 151 E N 4.166 124.437 120.200 0.117 0.000 2.430 151 E HA 0.518 4.867 4.350 -0.002 0.000 0.279 151 E C -0.008 176.627 176.600 0.058 0.000 1.003 151 E CA -0.529 55.908 56.400 0.061 0.000 0.801 151 E CB 1.657 31.377 29.700 0.034 0.000 1.313 151 E HN 0.951 nan 8.360 nan 0.000 0.459 152 G N 0.367 109.178 108.800 0.018 0.000 2.155 152 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.257 152 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.257 152 G C -0.328 174.572 174.900 0.000 0.000 0.983 152 G CA 0.438 45.542 45.100 0.008 0.000 0.676 152 G HN 0.408 nan 8.290 nan 0.000 0.528 153 L N 2.606 123.823 121.223 -0.011 0.000 2.270 153 L HA 0.640 4.979 4.340 -0.002 0.000 0.286 153 L C 0.484 177.292 176.870 -0.103 0.000 1.059 153 L CA -0.334 54.485 54.840 -0.035 0.000 0.839 153 L CB 0.623 42.668 42.059 -0.022 0.000 1.221 153 L HN 0.085 nan 8.230 nan 0.000 0.431 154 T N 5.095 119.588 114.554 -0.102 0.000 2.780 154 T HA 0.584 4.933 4.350 -0.002 0.000 0.294 154 T C -0.165 174.426 174.700 -0.181 0.000 0.949 154 T CA -0.251 61.764 62.100 -0.142 0.000 1.074 154 T CB 0.944 69.752 68.868 -0.100 0.000 0.910 154 T HN 0.511 nan 8.240 nan 0.000 0.501 155 V N 2.252 121.990 119.914 -0.294 0.000 3.040 155 V HA 0.907 5.026 4.120 -0.002 0.000 0.312 155 V C -0.963 174.980 176.094 -0.251 0.000 1.115 155 V CA -1.187 60.901 62.300 -0.354 0.000 0.998 155 V CB 2.065 33.427 31.823 -0.769 0.000 1.042 155 V HN 0.851 nan 8.190 nan 0.000 0.433 156 L N 1.495 122.706 121.223 -0.020 0.000 2.513 156 L HA 0.652 4.991 4.340 -0.002 0.000 0.261 156 L C -1.178 175.779 176.870 0.146 0.000 0.945 156 L CA -0.542 54.331 54.840 0.055 0.000 0.848 156 L CB 2.234 44.213 42.059 -0.133 0.000 1.334 156 L HN 0.813 nan 8.230 nan 0.000 0.407 157 K N 2.305 122.755 120.400 0.083 0.000 2.274 157 K HA 0.315 4.634 4.320 -0.002 0.000 0.262 157 K C 0.530 177.057 176.600 -0.121 0.000 0.961 157 K CA -0.196 56.064 56.287 -0.045 0.000 0.833 157 K CB 2.017 34.403 32.500 -0.190 0.000 1.102 157 K HN 0.761 nan 8.250 nan 0.000 0.436 158 S N 0.418 116.055 115.700 -0.106 0.000 2.527 158 S HA -0.019 4.450 4.470 -0.002 0.000 0.222 158 S C 0.922 175.476 174.600 -0.076 0.000 0.985 158 S CA 0.323 58.444 58.200 -0.132 0.000 0.921 158 S CB 0.184 63.338 63.200 -0.077 0.000 0.772 158 S HN 0.653 nan 8.310 nan 0.000 0.529 159 T N -1.131 113.390 114.554 -0.055 0.000 2.693 159 T HA 0.510 4.859 4.350 -0.002 0.000 0.304 159 T C -0.055 174.625 174.700 -0.035 0.000 1.471 159 T CA 0.301 62.392 62.100 -0.015 0.000 0.993 159 T CB 0.855 69.741 68.868 0.031 0.000 1.554 159 T HN 1.107 nan 8.240 nan 0.000 0.496 160 G N 0.979 109.784 108.800 0.008 0.000 2.171 160 G HA2 0.003 3.962 3.960 -0.002 0.000 0.238 160 G HA3 0.003 3.962 3.960 -0.002 0.000 0.238 160 G C -0.025 174.727 174.900 -0.247 0.000 1.039 160 G CA 0.762 45.862 45.100 -0.000 0.000 0.759 160 G HN 1.224 nan 8.290 nan 0.000 0.501 161 S N -0.407 115.173 115.700 -0.199 0.000 2.546 161 S HA 0.722 5.191 4.470 -0.002 0.000 0.272 161 S C -0.513 174.031 174.600 -0.093 0.000 1.140 161 S CA 0.317 58.385 58.200 -0.221 0.000 0.920 161 S CB 1.435 64.539 63.200 -0.160 0.000 1.083 161 S HN 0.882 nan 8.310 nan 0.000 0.476 162 E N 2.402 122.558 120.200 -0.073 0.000 2.446 162 E HA 0.711 5.060 4.350 -0.002 0.000 0.276 162 E C -1.780 174.908 176.600 0.145 0.000 0.969 162 E CA -0.998 55.451 56.400 0.082 0.000 0.800 162 E CB 1.574 31.372 29.700 0.163 0.000 1.341 162 E HN 0.360 nan 8.360 nan 0.000 0.460 163 F N 1.594 121.541 119.950 -0.006 0.000 2.991 163 F HA 0.360 4.886 4.527 -0.002 0.000 0.355 163 F C -1.852 174.085 175.800 0.228 0.000 1.262 163 F CA -0.074 57.923 58.000 -0.006 0.000 1.127 163 F CB 1.090 40.102 39.000 0.019 0.000 1.447 163 F HN 0.762 nan 8.300 nan 0.000 0.584 164 H N 1.820 120.840 119.070 -0.083 0.000 2.981 164 H HA 0.701 5.256 4.556 -0.002 0.000 0.327 164 H C 0.414 175.595 175.328 -0.245 0.000 1.342 164 H CA -1.345 54.615 56.048 -0.147 0.000 1.123 164 H CB 1.411 31.128 29.762 -0.075 0.000 1.851 164 H HN 0.848 nan 8.280 nan 0.000 0.531 165 G N -0.528 108.155 108.800 -0.196 0.000 2.159 165 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.256 165 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.256 165 G C -0.036 174.742 174.900 -0.203 0.000 0.977 165 G CA 0.219 45.226 45.100 -0.156 0.000 0.652 165 G HN 0.843 nan 8.290 nan 0.000 0.531 166 F N 0.253 120.055 119.950 -0.247 0.000 2.382 166 F HA 0.750 5.276 4.527 -0.002 0.000 0.331 166 F C -1.322 174.429 175.800 -0.081 0.000 1.121 166 F CA -3.275 54.611 58.000 -0.191 0.000 1.183 166 F CB -0.669 38.157 39.000 -0.290 0.000 1.207 166 F HN -0.044 nan 8.300 nan 0.000 0.555 167 P HA 0.216 nan 4.420 nan 0.000 0.268 167 P C -1.067 176.308 177.300 0.126 0.000 1.208 167 P CA -0.351 62.800 63.100 0.085 0.000 0.777 167 P CB 0.465 32.228 31.700 0.104 0.000 0.875 168 R N 1.809 122.337 120.500 0.048 0.000 2.415 168 R HA 0.220 4.559 4.340 -0.002 0.000 0.292 168 R C -0.235 176.093 176.300 0.046 0.000 1.295 168 R CA -0.609 55.528 56.100 0.062 0.000 1.137 168 R CB 0.660 30.952 30.300 -0.012 0.000 1.135 168 R HN 0.561 nan 8.270 nan 0.000 0.560 169 D N 1.041 121.486 120.400 0.074 0.000 2.469 169 D HA -0.001 4.638 4.640 -0.002 0.000 0.278 169 D C 0.898 177.182 176.300 -0.027 0.000 1.231 169 D CA -0.693 53.327 54.000 0.033 0.000 1.075 169 D CB 0.687 41.534 40.800 0.080 0.000 1.121 169 D HN 0.264 nan 8.370 nan 0.000 0.571 170 K N -1.430 118.878 120.400 -0.153 0.000 2.504 170 K HA -0.095 4.224 4.320 -0.002 0.000 0.195 170 K C 0.451 176.827 176.600 -0.374 0.000 1.036 170 K CA 0.853 56.962 56.287 -0.297 0.000 0.984 170 K CB -0.369 31.875 32.500 -0.427 0.000 0.788 170 K HN 0.338 nan 8.250 nan 0.000 0.488 171 Y N 1.258 121.582 120.300 0.041 0.000 2.507 171 Y HA 0.220 4.769 4.550 -0.002 0.000 0.254 171 Y C 0.002 175.937 175.900 0.059 0.000 1.171 171 Y CA -0.414 57.712 58.100 0.042 0.000 1.238 171 Y CB 0.665 39.147 38.460 0.036 0.000 1.148 171 Y HN -0.107 nan 8.280 nan 0.000 0.525 172 T N 0.325 114.978 114.554 0.165 0.000 2.771 172 T HA 0.275 4.624 4.350 -0.002 0.000 0.291 172 T C 1.112 175.899 174.700 0.145 0.000 0.954 172 T CA 0.198 62.404 62.100 0.176 0.000 1.045 172 T CB 1.173 70.163 68.868 0.203 0.000 0.917 172 T HN 0.404 nan 8.240 nan 0.000 0.484 173 T N 0.347 114.994 114.554 0.155 0.000 2.993 173 T HA 0.203 4.552 4.350 -0.002 0.000 0.260 173 T C 0.510 175.307 174.700 0.162 0.000 0.939 173 T CA -0.476 61.700 62.100 0.127 0.000 0.886 173 T CB -0.119 68.805 68.868 0.093 0.000 1.209 173 T HN 0.312 nan 8.240 nan 0.000 0.518 174 L N 3.779 125.129 121.223 0.213 0.000 2.559 174 L HA 0.278 4.617 4.340 -0.002 0.000 0.274 174 L C -0.087 177.002 176.870 0.366 0.000 1.205 174 L CA 0.335 55.328 54.840 0.254 0.000 0.907 174 L CB 0.151 42.321 42.059 0.184 0.000 1.153 174 L HN 0.200 nan 8.230 nan 0.000 0.490 175 Q N 4.418 124.387 119.800 0.282 0.000 2.293 175 Q HA 0.235 4.574 4.340 -0.002 0.000 0.251 175 Q C -0.330 175.872 176.000 0.336 0.000 0.930 175 Q CA -0.199 55.750 55.803 0.244 0.000 0.893 175 Q CB 0.904 29.738 28.738 0.159 0.000 1.215 175 Q HN 0.636 nan 8.270 nan 0.000 0.425 176 E N 0.656 120.998 120.200 0.237 0.000 2.404 176 E HA 0.236 4.585 4.350 -0.002 0.000 0.261 176 E C -0.269 176.474 176.600 0.240 0.000 1.074 176 E CA 0.176 56.731 56.400 0.259 0.000 0.917 176 E CB 0.825 30.547 29.700 0.036 0.000 0.965 176 E HN 0.379 nan 8.360 nan 0.000 0.433 177 T N -0.442 114.292 114.554 0.299 0.000 2.894 177 T HA 0.247 4.596 4.350 -0.002 0.000 0.309 177 T C 0.106 174.980 174.700 0.289 0.000 1.208 177 T CA -0.528 61.720 62.100 0.246 0.000 1.016 177 T CB 1.422 70.432 68.868 0.236 0.000 1.192 177 T HN 0.534 nan 8.240 nan 0.000 0.491 178 T N -0.380 114.305 114.554 0.218 0.000 3.044 178 T HA 0.362 4.711 4.350 -0.002 0.000 0.260 178 T C -0.161 174.643 174.700 0.173 0.000 1.019 178 T CA -0.217 62.020 62.100 0.228 0.000 0.921 178 T CB 0.102 69.066 68.868 0.160 0.000 1.053 178 T HN 0.477 nan 8.240 nan 0.000 0.533 179 D N 1.405 121.898 120.400 0.154 0.000 2.354 179 D HA 0.306 4.945 4.640 -0.002 0.000 0.230 179 D C -0.610 175.773 176.300 0.138 0.000 1.361 179 D CA -0.458 53.619 54.000 0.128 0.000 0.992 179 D CB 1.464 42.339 40.800 0.125 0.000 1.409 179 D HN 0.624 nan 8.370 nan 0.000 0.573 180 R N 2.107 122.666 120.500 0.098 0.000 2.817 180 R HA 0.650 4.989 4.340 -0.002 0.000 0.268 180 R C -0.702 175.589 176.300 -0.015 0.000 1.027 180 R CA -0.940 55.219 56.100 0.098 0.000 0.928 180 R CB 0.999 31.360 30.300 0.102 0.000 1.228 180 R HN 0.128 nan 8.270 nan 0.000 0.469 181 I N 1.415 121.923 120.570 -0.105 0.000 2.519 181 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 181 I C -0.656 175.349 176.117 -0.186 0.000 1.047 181 I CA -0.923 60.218 61.300 -0.265 0.000 1.381 181 I CB 1.503 39.151 38.000 -0.586 0.000 1.417 181 I HN 0.421 nan 8.210 nan 0.000 0.540 182 L N 7.200 128.325 121.223 -0.163 0.000 2.345 182 L HA 0.696 5.035 4.340 -0.002 0.000 0.274 182 L C -0.604 176.271 176.870 0.009 0.000 0.999 182 L CA -0.076 54.720 54.840 -0.073 0.000 0.849 182 L CB 1.071 43.083 42.059 -0.078 0.000 1.220 182 L HN 0.615 nan 8.230 nan 0.000 0.422 183 A N 3.149 125.935 122.820 -0.057 0.000 2.371 183 A HA 0.888 5.207 4.320 -0.002 0.000 0.311 183 A C -0.497 177.038 177.584 -0.081 0.000 1.068 183 A CA -0.276 51.712 52.037 -0.082 0.000 0.744 183 A CB 1.776 20.656 19.000 -0.200 0.000 1.239 183 A HN 0.647 nan 8.150 nan 0.000 0.435 184 T N 0.113 114.578 114.554 -0.149 0.000 2.762 184 T HA 0.513 4.862 4.350 -0.002 0.000 0.301 184 T C -2.115 172.455 174.700 -0.216 0.000 1.299 184 T CA -0.559 61.439 62.100 -0.170 0.000 1.005 184 T CB 1.513 70.302 68.868 -0.132 0.000 1.377 184 T HN 0.537 nan 8.240 nan 0.000 0.504 185 D N 2.122 122.414 120.400 -0.180 0.000 2.414 185 D HA 0.380 5.019 4.640 -0.002 0.000 0.232 185 D C -0.204 176.016 176.300 -0.133 0.000 1.070 185 D CA -0.157 53.749 54.000 -0.157 0.000 0.839 185 D CB 1.751 42.470 40.800 -0.135 0.000 1.079 185 D HN 0.330 nan 8.370 nan 0.000 0.521 186 V N 2.357 122.183 119.914 -0.147 0.000 2.425 186 V HA 0.048 4.167 4.120 -0.002 0.000 0.276 186 V C 0.606 176.683 176.094 -0.029 0.000 1.017 186 V CA 0.477 62.718 62.300 -0.099 0.000 1.062 186 V CB 0.289 32.043 31.823 -0.114 0.000 0.997 186 V HN 0.405 nan 8.190 nan 0.000 0.476 187 S N 4.226 119.921 115.700 -0.009 0.000 2.596 187 S HA 0.814 5.283 4.470 -0.002 0.000 0.318 187 S C -0.063 174.567 174.600 0.051 0.000 1.097 187 S CA -0.331 57.882 58.200 0.021 0.000 1.080 187 S CB 1.483 64.685 63.200 0.004 0.000 0.991 187 S HN 1.024 nan 8.310 nan 0.000 0.471 188 A N 4.028 126.910 122.820 0.104 0.000 2.486 188 A HA 0.858 5.177 4.320 -0.002 0.000 0.300 188 A C -0.771 176.916 177.584 0.172 0.000 1.048 188 A CA -0.866 51.275 52.037 0.173 0.000 0.696 188 A CB 1.409 20.563 19.000 0.258 0.000 1.278 188 A HN 0.719 nan 8.150 nan 0.000 0.405 189 R N 0.485 121.088 120.500 0.172 0.000 2.621 189 R HA 0.583 4.922 4.340 -0.002 0.000 0.284 189 R C -1.826 174.638 176.300 0.274 0.000 0.998 189 R CA -0.380 55.743 56.100 0.039 0.000 0.895 189 R CB 1.992 32.388 30.300 0.160 0.000 1.195 189 R HN 0.839 nan 8.270 nan 0.000 0.450 190 W N 1.318 122.670 121.300 0.087 0.000 2.915 190 W HA 0.574 5.233 4.660 -0.002 0.000 0.337 190 W C -0.907 175.522 176.519 -0.150 0.000 1.102 190 W CA -1.254 56.094 57.345 0.004 0.000 1.224 190 W CB 0.867 30.246 29.460 -0.134 0.000 1.416 190 W HN 0.300 nan 8.180 nan 0.000 0.503 191 R N 2.870 123.441 120.500 0.118 0.000 2.294 191 R HA 0.384 4.723 4.340 -0.002 0.000 0.319 191 R C -1.203 175.071 176.300 -0.043 0.000 0.984 191 R CA -0.653 55.395 56.100 -0.086 0.000 0.861 191 R CB 0.627 30.902 30.300 -0.041 0.000 1.104 191 R HN 0.656 nan 8.270 nan 0.000 0.451 192 Y N 2.442 122.818 120.300 0.126 0.000 2.309 192 Y HA 0.069 4.618 4.550 -0.001 0.000 0.327 192 Y C 1.317 177.261 175.900 0.072 0.000 1.172 192 Y CA -0.355 57.833 58.100 0.147 0.000 1.280 192 Y CB 1.122 39.700 38.460 0.195 0.000 1.234 192 Y HN 0.650 nan 8.280 nan 0.000 0.512 193 N N -0.346 118.507 118.700 0.255 0.000 2.268 193 N HA 0.049 4.788 4.740 -0.002 0.000 0.204 193 N C -0.157 175.430 175.510 0.128 0.000 1.124 193 N CA 0.132 53.271 53.050 0.150 0.000 0.838 193 N CB 0.656 39.217 38.487 0.124 0.000 0.994 193 N HN 0.531 nan 8.380 nan 0.000 0.489 194 T N -0.849 113.794 114.554 0.148 0.000 2.886 194 T HA 0.148 4.497 4.350 -0.002 0.000 0.330 194 T C 0.454 175.196 174.700 0.071 0.000 1.488 194 T CA -0.662 61.488 62.100 0.083 0.000 1.054 194 T CB 1.551 70.441 68.868 0.036 0.000 1.348 194 T HN -0.038 nan 8.240 nan 0.000 0.489 195 V N 0.697 120.648 119.914 0.060 0.000 3.406 195 V HA 0.343 4.462 4.120 -0.002 0.000 0.263 195 V C 0.910 176.989 176.094 -0.025 0.000 1.172 195 V CA 1.124 63.484 62.300 0.100 0.000 1.140 195 V CB -0.868 31.026 31.823 0.119 0.000 0.784 195 V HN 0.864 nan 8.190 nan 0.000 0.467 196 E N 1.513 121.657 120.200 -0.094 0.000 1.856 196 E HA 0.518 4.867 4.350 -0.002 0.000 0.263 196 E C -0.718 175.696 176.600 -0.310 0.000 1.137 196 E CA -0.247 56.058 56.400 -0.159 0.000 1.007 196 E CB 0.694 30.344 29.700 -0.084 0.000 1.117 196 E HN 0.386 nan 8.360 nan 0.000 0.438 197 V N 1.728 121.261 119.914 -0.634 0.000 2.962 197 V HA 0.137 4.256 4.120 -0.002 0.000 0.313 197 V C -0.279 175.304 176.094 -0.852 0.000 1.099 197 V CA -1.071 60.740 62.300 -0.815 0.000 0.971 197 V CB 2.099 33.168 31.823 -1.256 0.000 1.028 197 V HN 0.559 nan 8.190 nan 0.000 0.430 198 D N 1.870 121.996 120.400 -0.455 0.000 2.631 198 D HA 0.192 4.831 4.640 -0.002 0.000 0.227 198 D C 0.959 177.176 176.300 -0.138 0.000 1.146 198 D CA -0.202 53.663 54.000 -0.224 0.000 1.009 198 D CB 0.026 40.779 40.800 -0.079 0.000 1.057 198 D HN 0.351 nan 8.370 nan 0.000 0.509 199 F N 0.985 120.938 119.950 0.005 0.000 2.063 199 F HA -0.284 4.243 4.527 -0.001 0.000 0.297 199 F C 2.086 177.999 175.800 0.189 0.000 1.099 199 F CA 1.366 59.415 58.000 0.080 0.000 1.220 199 F CB -0.480 38.561 39.000 0.070 0.000 0.972 199 F HN 0.267 nan 8.300 nan 0.000 0.487 200 D N -0.178 120.420 120.400 0.330 0.000 2.097 200 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 200 D C 2.362 178.819 176.300 0.263 0.000 0.989 200 D CA 1.537 55.705 54.000 0.281 0.000 0.827 200 D CB -0.772 40.145 40.800 0.194 0.000 0.966 200 D HN 0.258 nan 8.370 nan 0.000 0.456 201 A N 0.535 123.461 122.820 0.177 0.000 1.902 201 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 201 A C 2.521 180.198 177.584 0.154 0.000 1.181 201 A CA 1.297 53.417 52.037 0.138 0.000 0.623 201 A CB -0.720 18.332 19.000 0.087 0.000 0.818 201 A HN 0.153 nan 8.150 nan 0.000 0.443 202 V N -1.424 118.588 119.914 0.163 0.000 2.358 202 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 202 V C 2.336 178.482 176.094 0.085 0.000 1.047 202 V CA 1.982 64.332 62.300 0.082 0.000 1.035 202 V CB -1.072 30.821 31.823 0.117 0.000 0.658 202 V HN 0.720 nan 8.190 nan 0.000 0.452 203 Y N 1.635 122.071 120.300 0.227 0.000 2.128 203 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 203 Y C 2.397 178.377 175.900 0.133 0.000 1.154 203 Y CA 1.875 60.161 58.100 0.309 0.000 1.149 203 Y CB -0.505 38.191 38.460 0.394 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.939 121.989 122.820 0.180 0.000 1.933 204 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 204 A C 2.476 180.020 177.584 -0.067 0.000 1.175 204 A CA 1.886 53.946 52.037 0.038 0.000 0.628 204 A CB -1.383 17.685 19.000 0.113 0.000 0.814 204 A HN 0.543 nan 8.150 nan 0.000 0.444 205 S N -0.574 115.109 115.700 -0.027 0.000 2.348 205 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 205 S C 1.945 176.475 174.600 -0.117 0.000 1.033 205 S CA 1.691 59.888 58.200 -0.006 0.000 1.010 205 S CB -0.606 62.698 63.200 0.174 0.000 0.891 205 S HN 0.304 nan 8.310 nan 0.000 0.442 206 V N 2.929 122.648 119.914 -0.326 0.000 2.252 206 V HA -0.218 3.901 4.120 -0.002 0.000 0.249 206 V C 2.738 178.600 176.094 -0.386 0.000 1.056 206 V CA 2.443 64.430 62.300 -0.522 0.000 1.022 206 V CB -0.934 30.202 31.823 -1.145 0.000 0.641 206 V HN 0.547 nan 8.190 nan 0.000 0.445 207 R N 0.311 120.571 120.500 -0.400 0.000 2.096 207 R HA -0.188 4.151 4.340 -0.002 0.000 0.240 207 R C 2.302 178.504 176.300 -0.164 0.000 1.139 207 R CA 2.131 58.056 56.100 -0.292 0.000 0.952 207 R CB -0.823 29.257 30.300 -0.367 0.000 0.854 207 R HN 0.544 nan 8.270 nan 0.000 0.436 208 G N 0.751 109.470 108.800 -0.134 0.000 2.408 208 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 208 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 208 G C 1.494 176.359 174.900 -0.059 0.000 1.150 208 G CA 0.556 45.612 45.100 -0.073 0.000 0.776 208 G HN 0.253 nan 8.290 nan 0.000 0.542 209 L N -0.123 121.053 121.223 -0.078 0.000 2.093 209 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 209 L C 2.869 179.708 176.870 -0.053 0.000 1.085 209 L CA 0.446 55.249 54.840 -0.061 0.000 0.755 209 L CB -0.329 41.689 42.059 -0.069 0.000 0.904 209 L HN 0.184 nan 8.230 nan 0.000 0.435 210 L N -1.087 120.090 121.223 -0.077 0.000 2.027 210 L HA -0.230 4.109 4.340 -0.002 0.000 0.206 210 L C 2.520 179.402 176.870 0.020 0.000 1.074 210 L CA 0.724 55.540 54.840 -0.039 0.000 0.745 210 L CB -0.455 41.565 42.059 -0.065 0.000 0.898 210 L HN 0.225 nan 8.230 nan 0.000 0.433 211 L N 0.272 121.494 121.223 -0.000 0.000 2.046 211 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 211 L C 2.574 179.500 176.870 0.094 0.000 1.077 211 L CA 1.717 56.583 54.840 0.043 0.000 0.747 211 L CB -0.997 41.063 42.059 0.001 0.000 0.896 211 L HN 0.247 nan 8.230 nan 0.000 0.432 212 K N -0.635 119.790 120.400 0.041 0.000 2.026 212 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 212 K C 2.015 178.637 176.600 0.037 0.000 1.048 212 K CA 1.425 57.731 56.287 0.032 0.000 0.929 212 K CB -0.040 32.462 32.500 0.004 0.000 0.713 212 K HN 0.251 nan 8.250 nan 0.000 0.439 213 A N 0.735 123.578 122.820 0.038 0.000 1.902 213 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 213 A C 1.997 179.610 177.584 0.048 0.000 1.181 213 A CA 1.353 53.408 52.037 0.030 0.000 0.623 213 A CB -0.800 18.212 19.000 0.019 0.000 0.818 213 A HN 0.543 nan 8.150 nan 0.000 0.443 214 F N 0.897 120.828 119.950 -0.032 0.000 2.102 214 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 214 F C 2.467 178.248 175.800 -0.031 0.000 1.105 214 F CA 1.345 59.325 58.000 -0.034 0.000 1.239 214 F CB -0.382 38.593 39.000 -0.042 0.000 0.991 214 F HN 0.237 nan 8.300 nan 0.000 0.474 215 A N 0.045 122.869 122.820 0.005 0.000 1.897 215 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 215 A C 2.022 179.540 177.584 -0.110 0.000 1.181 215 A CA 1.602 53.594 52.037 -0.075 0.000 0.620 215 A CB -0.750 18.287 19.000 0.063 0.000 0.821 215 A HN 0.554 nan 8.150 nan 0.000 0.443 216 E N -0.293 119.874 120.200 -0.056 0.000 2.435 216 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 216 E C -0.256 176.323 176.600 -0.035 0.000 1.029 216 E CA 0.242 56.621 56.400 -0.035 0.000 0.865 216 E CB -0.019 29.674 29.700 -0.011 0.000 0.833 216 E HN 0.364 nan 8.360 nan 0.000 0.510 217 T N 1.106 115.616 114.554 -0.073 0.000 2.761 217 T HA 0.044 4.393 4.350 -0.002 0.000 0.296 217 T C -0.424 174.243 174.700 -0.055 0.000 0.934 217 T CA -0.256 61.816 62.100 -0.046 0.000 1.091 217 T CB 0.367 69.202 68.868 -0.056 0.000 0.896 217 T HN 0.115 nan 8.240 nan 0.000 0.515 218 H N 2.937 121.969 119.070 -0.064 0.000 3.160 218 H HA 0.287 4.842 4.556 -0.002 0.000 0.257 218 H C 0.486 175.786 175.328 -0.047 0.000 1.140 218 H CA 0.021 56.037 56.048 -0.054 0.000 1.492 218 H CB -0.026 29.723 29.762 -0.021 0.000 1.529 218 H HN 0.481 nan 8.280 nan 0.000 0.490 219 S N 4.805 120.290 115.700 -0.358 0.000 2.488 219 S HA 0.089 4.558 4.470 -0.002 0.000 0.278 219 S C 1.144 175.602 174.600 -0.237 0.000 1.259 219 S CA -0.589 57.460 58.200 -0.252 0.000 1.061 219 S CB 0.099 63.158 63.200 -0.235 0.000 0.910 219 S HN 0.798 nan 8.310 nan 0.000 0.491 220 L N 3.845 125.009 121.223 -0.097 0.000 2.616 220 L HA 0.485 4.824 4.340 -0.002 0.000 0.229 220 L C 0.647 177.541 176.870 0.039 0.000 1.110 220 L CA -0.018 54.788 54.840 -0.056 0.000 0.884 220 L CB 0.005 42.052 42.059 -0.020 0.000 1.115 220 L HN 0.737 nan 8.230 nan 0.000 0.481 221 A N -0.693 122.144 122.820 0.029 0.000 2.590 221 A HA 0.266 4.585 4.320 -0.002 0.000 0.296 221 A C 0.008 177.578 177.584 -0.024 0.000 1.050 221 A CA -0.603 51.467 52.037 0.055 0.000 0.697 221 A CB 0.598 19.680 19.000 0.137 0.000 1.277 221 A HN -0.038 nan 8.150 nan 0.000 0.411 222 L N 0.343 121.519 121.223 -0.078 0.000 2.131 222 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 222 L C 2.394 179.268 176.870 0.006 0.000 1.092 222 L CA 2.098 56.913 54.840 -0.042 0.000 0.759 222 L CB -0.134 41.883 42.059 -0.070 0.000 0.903 222 L HN 1.043 nan 8.230 nan 0.000 0.435 223 Q N -0.665 119.140 119.800 0.009 0.000 2.135 223 Q HA -0.296 4.043 4.340 -0.002 0.000 0.204 223 Q C 2.087 178.132 176.000 0.075 0.000 0.981 223 Q CA 1.946 57.773 55.803 0.040 0.000 0.856 223 Q CB -0.200 28.558 28.738 0.034 0.000 0.902 223 Q HN 0.520 nan 8.270 nan 0.000 0.425 224 Q N -0.514 119.322 119.800 0.059 0.000 2.083 224 Q HA -0.136 4.202 4.340 -0.002 0.000 0.198 224 Q C 1.640 177.707 176.000 0.111 0.000 0.969 224 Q CA 1.594 57.448 55.803 0.084 0.000 0.838 224 Q CB 0.088 28.852 28.738 0.044 0.000 0.900 224 Q HN 0.370 nan 8.270 nan 0.000 0.436 225 T N 1.365 115.952 114.554 0.055 0.000 2.746 225 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 225 T C 1.705 176.459 174.700 0.089 0.000 1.039 225 T CA 1.607 63.732 62.100 0.042 0.000 1.142 225 T CB -0.219 68.651 68.868 0.003 0.000 0.866 225 T HN 0.372 nan 8.240 nan 0.000 0.444 226 M N -0.142 119.517 119.600 0.099 0.000 2.117 226 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 226 M C 2.153 178.507 176.300 0.091 0.000 1.065 226 M CA 1.641 56.995 55.300 0.090 0.000 1.114 226 M CB -0.274 32.372 32.600 0.076 0.000 1.361 226 M HN 0.320 nan 8.290 nan 0.000 0.408 227 Y N 1.414 121.722 120.300 0.013 0.000 2.128 227 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 227 Y C 2.168 178.074 175.900 0.010 0.000 1.154 227 Y CA 2.058 60.164 58.100 0.010 0.000 1.149 227 Y CB -0.248 38.218 38.460 0.009 0.000 0.976 227 Y HN 0.291 nan 8.280 nan 0.000 0.505 228 E N -0.002 120.233 120.200 0.058 0.000 2.110 228 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 228 E C 2.220 178.773 176.600 -0.079 0.000 0.988 228 E CA 1.653 58.038 56.400 -0.026 0.000 0.804 228 E CB -0.428 29.304 29.700 0.053 0.000 0.745 228 E HN 0.624 nan 8.360 nan 0.000 0.458 229 M N -0.281 119.298 119.600 -0.036 0.000 2.099 229 M HA -0.069 4.410 4.480 -0.002 0.000 0.262 229 M C 2.363 178.610 176.300 -0.087 0.000 1.067 229 M CA 1.799 57.079 55.300 -0.032 0.000 1.124 229 M CB -0.497 32.116 32.600 0.020 0.000 1.353 229 M HN 0.126 nan 8.290 nan 0.000 0.410 230 G N -0.276 108.453 108.800 -0.119 0.000 2.408 230 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 230 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 230 G C 1.597 176.378 174.900 -0.199 0.000 1.150 230 G CA 0.664 45.679 45.100 -0.141 0.000 0.776 230 G HN 0.367 nan 8.290 nan 0.000 0.542 231 R N 0.462 120.773 120.500 -0.315 0.000 2.073 231 R HA 0.015 4.354 4.340 -0.002 0.000 0.234 231 R C 2.892 179.099 176.300 -0.155 0.000 1.134 231 R CA 1.436 57.356 56.100 -0.300 0.000 0.952 231 R CB -0.394 29.665 30.300 -0.402 0.000 0.850 231 R HN 0.266 nan 8.270 nan 0.000 0.433 232 A N 0.260 123.006 122.820 -0.124 0.000 1.917 232 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 232 A C 2.250 179.794 177.584 -0.067 0.000 1.182 232 A CA 1.860 53.849 52.037 -0.081 0.000 0.633 232 A CB -0.616 18.345 19.000 -0.065 0.000 0.819 232 A HN 0.243 nan 8.150 nan 0.000 0.448 233 V N 0.558 120.424 119.914 -0.079 0.000 2.270 233 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 233 V C 2.436 178.527 176.094 -0.004 0.000 1.043 233 V CA 1.754 64.020 62.300 -0.057 0.000 1.014 233 V CB -0.691 31.034 31.823 -0.164 0.000 0.645 233 V HN 0.522 nan 8.190 nan 0.000 0.447 234 I N 0.298 120.845 120.570 -0.039 0.000 2.264 234 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 234 I C 2.464 178.575 176.117 -0.011 0.000 1.111 234 I CA 1.652 62.945 61.300 -0.012 0.000 1.382 234 I CB -1.292 36.690 38.000 -0.029 0.000 1.060 234 I HN 0.487 nan 8.210 nan 0.000 0.418 235 E N 0.015 120.192 120.200 -0.038 0.000 2.274 235 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 235 E C 1.873 178.431 176.600 -0.070 0.000 0.996 235 E CA 1.253 57.626 56.400 -0.044 0.000 0.840 235 E CB 0.036 29.706 29.700 -0.050 0.000 0.772 235 E HN 0.449 nan 8.360 nan 0.000 0.491 236 T N -0.791 113.707 114.554 -0.095 0.000 3.044 236 T HA 0.023 4.372 4.350 -0.002 0.000 0.255 236 T C -0.089 174.356 174.700 -0.426 0.000 1.073 236 T CA 0.490 62.444 62.100 -0.243 0.000 1.125 236 T CB 0.083 68.784 68.868 -0.278 0.000 0.908 236 T HN 0.107 nan 8.240 nan 0.000 0.480 237 H N 0.561 119.603 119.070 -0.047 0.000 2.762 237 H HA 0.312 4.867 4.556 -0.002 0.000 0.310 237 H C -2.069 173.267 175.328 0.014 0.000 1.004 237 H CA -1.950 54.087 56.048 -0.018 0.000 1.267 237 H CB 1.643 31.390 29.762 -0.025 0.000 1.437 237 H HN -0.056 nan 8.280 nan 0.000 0.498 238 P HA -0.172 nan 4.420 nan 0.000 0.220 238 P C 1.257 178.628 177.300 0.119 0.000 1.148 238 P CA 0.916 64.062 63.100 0.078 0.000 0.803 238 P CB 0.477 32.200 31.700 0.040 0.000 0.782 239 E N -0.348 119.952 120.200 0.167 0.000 2.482 239 E HA -0.037 4.312 4.350 -0.002 0.000 0.196 239 E C 0.433 177.224 176.600 0.318 0.000 1.047 239 E CA 0.417 56.943 56.400 0.210 0.000 0.869 239 E CB -0.374 29.432 29.700 0.178 0.000 0.836 239 E HN 0.308 nan 8.360 nan 0.000 0.520 240 I N 2.128 122.852 120.570 0.256 0.000 2.321 240 I HA 0.095 4.264 4.170 -0.002 0.000 0.291 240 I C 0.277 176.478 176.117 0.140 0.000 0.998 240 I CA -0.491 60.927 61.300 0.197 0.000 1.227 240 I CB 1.457 39.519 38.000 0.103 0.000 1.368 240 I HN -0.255 nan 8.210 nan 0.000 0.466 241 D N 4.337 124.819 120.400 0.138 0.000 2.305 241 D HA 0.020 4.659 4.640 -0.002 0.000 0.206 241 D C 0.094 176.466 176.300 0.120 0.000 0.974 241 D CA 0.911 54.983 54.000 0.120 0.000 0.871 241 D CB 0.527 41.399 40.800 0.119 0.000 0.947 241 D HN 0.726 nan 8.370 nan 0.000 0.516 242 E N -0.799 119.489 120.200 0.148 0.000 2.388 242 E HA 0.396 4.745 4.350 -0.002 0.000 0.281 242 E C -1.334 175.377 176.600 0.184 0.000 1.046 242 E CA -0.820 55.664 56.400 0.141 0.000 0.825 242 E CB 1.503 31.297 29.700 0.156 0.000 1.243 242 E HN -0.051 nan 8.360 nan 0.000 0.438 243 I N 0.830 121.466 120.570 0.111 0.000 2.569 243 I HA 0.444 4.613 4.170 -0.002 0.000 0.290 243 I C -1.646 174.480 176.117 0.014 0.000 1.088 243 I CA -0.720 60.666 61.300 0.144 0.000 1.047 243 I CB 1.529 39.606 38.000 0.130 0.000 1.237 243 I HN 0.503 nan 8.210 nan 0.000 0.421 244 K N 8.152 128.529 120.400 -0.037 0.000 2.221 244 K HA 0.670 4.989 4.320 -0.002 0.000 0.258 244 K C -1.245 175.328 176.600 -0.045 0.000 0.944 244 K CA -0.698 55.493 56.287 -0.160 0.000 0.823 244 K CB 2.320 34.544 32.500 -0.460 0.000 1.113 244 K HN 0.568 nan 8.250 nan 0.000 0.431 245 M N 0.904 120.481 119.600 -0.039 0.000 2.518 245 M HA 0.248 4.727 4.480 -0.002 0.000 0.300 245 M C -0.722 175.569 176.300 -0.015 0.000 1.175 245 M CA -0.691 54.607 55.300 -0.002 0.000 0.890 245 M CB 2.510 35.120 32.600 0.016 0.000 1.710 245 M HN 0.427 nan 8.290 nan 0.000 0.453 246 S N 3.582 119.279 115.700 -0.005 0.000 2.774 246 S HA 0.686 5.155 4.470 -0.002 0.000 0.297 246 S C -1.472 173.125 174.600 -0.005 0.000 1.143 246 S CA -0.660 57.537 58.200 -0.004 0.000 1.090 246 S CB 0.366 63.566 63.200 -0.000 0.000 1.019 246 S HN 0.661 nan 8.310 nan 0.000 0.482 247 L N 7.001 128.222 121.223 -0.003 0.000 2.319 247 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 247 L C -2.288 174.576 176.870 -0.010 0.000 1.005 247 L CA -2.124 52.706 54.840 -0.017 0.000 0.828 247 L CB 2.229 44.283 42.059 -0.009 0.000 1.227 247 L HN 0.446 nan 8.230 nan 0.000 0.415 248 P HA 0.096 nan 4.420 nan 0.000 0.284 248 P C -1.083 176.171 177.300 -0.076 0.000 1.253 248 P CA -0.541 62.560 63.100 0.000 0.000 0.800 248 P CB 1.371 32.991 31.700 -0.133 0.000 0.961 249 N N 3.254 121.894 118.700 -0.100 0.000 2.558 249 N HA 0.064 4.803 4.740 -0.002 0.000 0.233 249 N C -0.323 174.937 175.510 -0.417 0.000 1.038 249 N CA -0.178 52.745 53.050 -0.211 0.000 0.934 249 N CB 0.253 38.624 38.487 -0.193 0.000 1.175 249 N HN 0.183 nan 8.380 nan 0.000 0.512 250 K N 3.480 123.720 120.400 -0.267 0.000 2.167 250 K HA 0.074 4.393 4.320 -0.002 0.000 0.275 250 K C -0.294 176.204 176.600 -0.170 0.000 1.103 250 K CA -0.331 55.807 56.287 -0.248 0.000 0.963 250 K CB -0.106 32.317 32.500 -0.129 0.000 1.243 250 K HN 0.523 nan 8.250 nan 0.000 0.407 251 H N 1.779 120.754 119.070 -0.158 0.000 3.070 251 H HA -0.020 4.535 4.556 -0.002 0.000 0.313 251 H C -0.367 174.667 175.328 -0.490 0.000 0.997 251 H CA 0.267 56.077 56.048 -0.397 0.000 1.438 251 H CB 0.154 29.507 29.762 -0.683 0.000 1.455 251 H HN 0.382 nan 8.280 nan 0.000 0.575 252 H N 3.306 122.169 119.070 -0.345 0.000 2.718 252 H HA 0.176 4.731 4.556 -0.002 0.000 0.295 252 H C -0.821 174.507 175.328 -0.000 0.000 1.051 252 H CA -0.606 55.340 56.048 -0.170 0.000 1.260 252 H CB -0.059 29.569 29.762 -0.224 0.000 1.403 252 H HN 0.446 nan 8.280 nan 0.000 0.488 253 F N 2.496 122.638 119.950 0.320 0.000 2.427 253 F HA 0.108 4.634 4.527 -0.001 0.000 0.352 253 F C 0.414 176.423 175.800 0.349 0.000 1.100 253 F CA -0.831 57.371 58.000 0.337 0.000 1.191 253 F CB 0.551 39.731 39.000 0.300 0.000 1.128 253 F HN 0.350 nan 8.300 nan 0.000 0.533 254 L N 5.293 126.758 121.223 0.402 0.000 2.456 254 L HA 0.250 4.589 4.340 -0.002 0.000 0.277 254 L C -0.337 176.572 176.870 0.065 0.000 1.124 254 L CA 0.071 54.899 54.840 -0.019 0.000 0.880 254 L CB -0.016 42.028 42.059 -0.025 0.000 1.192 254 L HN 0.342 nan 8.230 nan 0.000 0.463 255 V N 4.248 124.174 119.914 0.021 0.000 2.655 255 V HA 0.028 4.147 4.120 -0.002 0.000 0.300 255 V C 0.289 176.398 176.094 0.024 0.000 1.044 255 V CA -0.419 61.923 62.300 0.071 0.000 1.095 255 V CB 0.961 32.843 31.823 0.098 0.000 0.952 255 V HN 0.738 nan 8.190 nan 0.000 0.485 256 D N 3.842 124.249 120.400 0.013 0.000 2.336 256 D HA 0.226 4.865 4.640 -0.002 0.000 0.249 256 D C 0.525 176.766 176.300 -0.098 0.000 1.213 256 D CA 0.108 54.078 54.000 -0.049 0.000 0.870 256 D CB 0.774 41.526 40.800 -0.081 0.000 1.076 256 D HN 0.453 nan 8.370 nan 0.000 0.483 257 L N 3.185 124.361 121.223 -0.079 0.000 2.693 257 L HA 0.137 4.476 4.340 -0.002 0.000 0.235 257 L C 2.125 178.857 176.870 -0.229 0.000 1.127 257 L CA -0.163 54.645 54.840 -0.054 0.000 0.914 257 L CB -0.034 42.106 42.059 0.134 0.000 1.193 257 L HN 0.507 nan 8.230 nan 0.000 0.502 258 Q N 1.639 121.304 119.800 -0.225 0.000 2.135 258 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 258 Q C -0.608 175.219 176.000 -0.288 0.000 0.981 258 Q CA 1.785 57.475 55.803 -0.188 0.000 0.856 258 Q CB -0.517 28.140 28.738 -0.135 0.000 0.902 258 Q HN 0.306 nan 8.270 nan 0.000 0.425 259 P HA -0.141 nan 4.420 nan 0.000 0.221 259 P C -0.109 176.940 177.300 -0.419 0.000 1.145 259 P CA 1.196 63.973 63.100 -0.538 0.000 0.795 259 P CB -0.089 31.168 31.700 -0.737 0.000 0.775 260 F N -2.554 117.391 119.950 -0.008 0.000 2.641 260 F HA 0.417 4.943 4.527 -0.002 0.000 0.302 260 F C 1.563 177.361 175.800 -0.004 0.000 1.098 260 F CA -0.070 57.927 58.000 -0.006 0.000 1.318 260 F CB -0.354 38.642 39.000 -0.007 0.000 1.035 260 F HN -0.093 nan 8.300 nan 0.000 0.551 261 G N 0.845 109.677 108.800 0.053 0.000 2.147 261 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 261 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 261 G C -0.094 174.834 174.900 0.047 0.000 1.005 261 G CA -0.099 45.025 45.100 0.040 0.000 0.713 261 G HN 0.442 nan 8.290 nan 0.000 0.515 262 Q N -0.285 119.547 119.800 0.053 0.000 2.486 262 Q HA 0.638 4.977 4.340 -0.002 0.000 0.274 262 Q C -0.587 175.425 176.000 0.020 0.000 1.076 262 Q CA -0.598 55.238 55.803 0.055 0.000 0.872 262 Q CB 1.516 30.317 28.738 0.105 0.000 1.383 262 Q HN 0.422 nan 8.270 nan 0.000 0.478 263 D N -0.552 119.862 120.400 0.022 0.000 2.493 263 D HA 0.283 4.922 4.640 -0.002 0.000 0.239 263 D C -1.004 175.301 176.300 0.008 0.000 1.049 263 D CA -0.689 53.316 54.000 0.007 0.000 1.008 263 D CB 1.140 41.944 40.800 0.007 0.000 1.398 263 D HN 0.342 nan 8.370 nan 0.000 0.513 264 N N 0.444 119.138 118.700 -0.009 0.000 2.690 264 N HA 0.271 5.010 4.740 -0.002 0.000 0.255 264 N C -2.629 172.862 175.510 -0.032 0.000 1.195 264 N CA -1.500 51.531 53.050 -0.032 0.000 0.790 264 N CB 1.470 39.916 38.487 -0.068 0.000 1.216 264 N HN 0.175 nan 8.380 nan 0.000 0.528 265 P HA 0.207 nan 4.420 nan 0.000 0.230 265 P C -0.810 176.516 177.300 0.042 0.000 1.791 265 P CA -0.037 63.077 63.100 0.022 0.000 1.020 265 P CB -0.477 31.243 31.700 0.033 0.000 1.977 266 N N 1.116 119.826 118.700 0.016 0.000 2.740 266 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 266 N C 0.482 176.103 175.510 0.184 0.000 1.062 266 N CA 0.911 54.029 53.050 0.115 0.000 0.704 266 N CB -1.247 37.381 38.487 0.234 0.000 0.968 266 N HN 0.549 nan 8.380 nan 0.000 0.547 267 E N -0.838 119.341 120.200 -0.035 0.000 2.354 267 E HA 0.137 4.486 4.350 -0.002 0.000 0.203 267 E C 0.017 176.647 176.600 0.051 0.000 0.841 267 E CA 0.302 56.763 56.400 0.101 0.000 1.046 267 E CB 0.788 30.526 29.700 0.064 0.000 1.040 267 E HN 0.061 nan 8.360 nan 0.000 0.504 268 V N 2.460 122.229 119.914 -0.242 0.000 2.347 268 V HA 0.344 4.463 4.120 -0.002 0.000 0.280 268 V C -0.906 174.981 176.094 -0.344 0.000 1.021 268 V CA -0.367 61.861 62.300 -0.120 0.000 0.847 268 V CB 0.434 32.238 31.823 -0.031 0.000 0.990 268 V HN 0.044 nan 8.190 nan 0.000 0.444 269 F N 3.345 123.400 119.950 0.175 0.000 2.577 269 F HA 0.523 5.049 4.527 -0.002 0.000 0.318 269 F C -0.434 175.514 175.800 0.248 0.000 1.065 269 F CA -1.078 57.054 58.000 0.221 0.000 0.929 269 F CB 1.767 40.907 39.000 0.233 0.000 1.237 269 F HN 0.511 nan 8.300 nan 0.000 0.468 270 Y N 1.701 122.201 120.300 0.333 0.000 2.342 270 Y HA 0.728 5.277 4.550 -0.002 0.000 0.338 270 Y C -0.680 175.306 175.900 0.143 0.000 0.965 270 Y CA -1.111 57.121 58.100 0.220 0.000 1.159 270 Y CB 0.957 39.555 38.460 0.231 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.486 271 A N 5.944 128.544 122.820 -0.367 0.000 2.415 271 A HA 0.665 4.984 4.320 -0.002 0.000 0.309 271 A C 0.017 177.140 177.584 -0.769 0.000 1.356 271 A CA -0.135 51.468 52.037 -0.724 0.000 0.998 271 A CB -0.731 17.896 19.000 -0.621 0.000 1.145 271 A HN 0.987 nan 8.150 nan 0.000 0.545 272 A N 2.462 124.799 122.820 -0.804 0.000 2.388 272 A HA 0.446 4.765 4.320 -0.002 0.000 0.257 272 A C 0.597 178.080 177.584 -0.168 0.000 1.095 272 A CA -0.362 51.385 52.037 -0.484 0.000 0.791 272 A CB 0.230 19.206 19.000 -0.041 0.000 1.029 272 A HN 0.766 nan 8.150 nan 0.000 0.489 273 D N 0.821 121.203 120.400 -0.031 0.000 2.106 273 D HA 0.045 4.684 4.640 -0.002 0.000 0.203 273 D C 0.487 176.847 176.300 0.101 0.000 0.977 273 D CA 1.304 55.306 54.000 0.004 0.000 0.844 273 D CB 0.136 40.959 40.800 0.038 0.000 1.002 273 D HN 0.621 nan 8.370 nan 0.000 0.461 274 R N 0.316 120.917 120.500 0.169 0.000 2.740 274 R HA 0.433 4.772 4.340 -0.002 0.000 0.273 274 R C -2.267 174.156 176.300 0.205 0.000 0.998 274 R CA -1.247 54.998 56.100 0.241 0.000 0.900 274 R CB 2.112 32.533 30.300 0.203 0.000 1.223 274 R HN 0.025 nan 8.270 nan 0.000 0.466 275 P HA 0.251 nan 4.420 nan 0.000 0.277 275 P C -1.468 175.964 177.300 0.220 0.000 1.271 275 P CA -0.252 62.914 63.100 0.111 0.000 0.795 275 P CB 0.504 32.224 31.700 0.035 0.000 1.101 276 Y N -3.712 116.606 120.300 0.029 0.000 2.562 276 Y HA 0.646 5.195 4.550 -0.002 0.000 0.345 276 Y C 0.055 175.896 175.900 -0.098 0.000 1.045 276 Y CA -1.511 56.495 58.100 -0.156 0.000 1.028 276 Y CB 0.499 38.823 38.460 -0.227 0.000 1.297 276 Y HN 0.543 nan 8.280 nan 0.000 0.463 277 G N 1.519 110.276 108.800 -0.073 0.000 2.527 277 G HA2 0.428 4.387 3.960 -0.002 0.000 0.248 277 G HA3 0.428 4.387 3.960 -0.002 0.000 0.248 277 G C -1.678 173.234 174.900 0.020 0.000 1.231 277 G CA -0.455 44.633 45.100 -0.020 0.000 0.838 277 G HN 0.743 nan 8.290 nan 0.000 0.570 278 L N 2.164 123.381 121.223 -0.011 0.000 2.471 278 L HA 0.541 4.880 4.340 -0.002 0.000 0.263 278 L C -1.189 175.681 176.870 -0.001 0.000 0.985 278 L CA -0.740 54.119 54.840 0.032 0.000 0.868 278 L CB 1.478 43.551 42.059 0.024 0.000 1.203 278 L HN 0.309 nan 8.230 nan 0.000 0.429 279 I N 4.223 124.793 120.570 -0.001 0.000 2.339 279 I HA 0.469 4.638 4.170 -0.002 0.000 0.290 279 I C -0.155 175.961 176.117 -0.001 0.000 0.994 279 I CA -0.065 61.230 61.300 -0.008 0.000 1.191 279 I CB 1.507 39.498 38.000 -0.015 0.000 1.343 279 I HN 0.554 nan 8.210 nan 0.000 0.458 280 E N 5.163 125.360 120.200 -0.005 0.000 2.293 280 E HA 0.907 5.256 4.350 -0.002 0.000 0.270 280 E C -1.232 175.358 176.600 -0.016 0.000 0.879 280 E CA -1.183 55.209 56.400 -0.013 0.000 0.756 280 E CB 2.678 32.365 29.700 -0.022 0.000 1.208 280 E HN 0.599 nan 8.360 nan 0.000 0.428 281 A N 1.359 124.163 122.820 -0.026 0.000 2.608 281 A HA 0.624 4.943 4.320 -0.002 0.000 0.292 281 A C -1.142 176.410 177.584 -0.054 0.000 1.066 281 A CA -0.738 51.286 52.037 -0.023 0.000 0.676 281 A CB 1.981 20.997 19.000 0.027 0.000 1.277 281 A HN 0.394 nan 8.150 nan 0.000 0.413 282 T N 2.300 116.818 114.554 -0.061 0.000 2.779 282 T HA 0.564 4.913 4.350 -0.002 0.000 0.280 282 T C -0.488 174.199 174.700 -0.022 0.000 0.987 282 T CA -0.219 61.825 62.100 -0.093 0.000 0.966 282 T CB 0.482 69.261 68.868 -0.148 0.000 0.933 282 T HN 0.413 nan 8.240 nan 0.000 0.442 283 I N 4.757 125.315 120.570 -0.020 0.000 2.362 283 I HA 0.387 4.556 4.170 -0.002 0.000 0.289 283 I C 0.230 176.348 176.117 0.001 0.000 0.994 283 I CA -0.851 60.444 61.300 -0.008 0.000 1.158 283 I CB 1.259 39.215 38.000 -0.073 0.000 1.315 283 I HN 0.735 nan 8.210 nan 0.000 0.451 284 Q N 5.040 124.854 119.800 0.023 0.000 2.528 284 Q HA 0.639 4.978 4.340 -0.002 0.000 0.289 284 Q C -0.589 175.436 176.000 0.042 0.000 1.091 284 Q CA -1.156 54.671 55.803 0.040 0.000 0.797 284 Q CB 2.356 31.126 28.738 0.055 0.000 1.466 284 Q HN 0.481 nan 8.270 nan 0.000 0.436 285 R N 1.188 121.719 120.500 0.052 0.000 2.347 285 R HA 0.060 4.399 4.340 -0.002 0.000 0.304 285 R C -0.378 175.954 176.300 0.053 0.000 1.072 285 R CA -0.097 56.032 56.100 0.049 0.000 0.980 285 R CB 0.750 31.084 30.300 0.057 0.000 0.986 285 R HN 0.773 nan 8.270 nan 0.000 0.448 286 E N 2.977 123.206 120.200 0.048 0.000 2.558 286 E HA -0.048 4.301 4.350 -0.002 0.000 0.255 286 E C 0.530 177.160 176.600 0.049 0.000 0.968 286 E CA 1.345 57.774 56.400 0.049 0.000 0.939 286 E CB 0.248 29.974 29.700 0.044 0.000 0.921 286 E HN 0.883 nan 8.360 nan 0.000 0.477 287 G N 3.200 112.030 108.800 0.051 0.000 2.313 287 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.215 287 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.215 287 G C 0.285 175.223 174.900 0.062 0.000 1.023 287 G CA 0.128 45.259 45.100 0.052 0.000 0.626 287 G HN 0.997 nan 8.290 nan 0.000 0.503 288 S N 0.935 116.677 115.700 0.070 0.000 2.576 288 S HA 0.454 4.923 4.470 -0.002 0.000 0.272 288 S C 0.575 175.234 174.600 0.099 0.000 1.352 288 S CA 0.572 58.824 58.200 0.088 0.000 1.021 288 S CB 1.276 64.534 63.200 0.095 0.000 0.887 288 S HN 0.860 nan 8.310 nan 0.000 0.542 289 R N 0.439 121.013 120.500 0.124 0.000 2.679 289 R HA 0.364 4.703 4.340 -0.002 0.000 0.268 289 R C 0.504 176.896 176.300 0.155 0.000 1.044 289 R CA 0.489 56.674 56.100 0.142 0.000 1.105 289 R CB 0.131 30.543 30.300 0.187 0.000 0.989 289 R HN 0.874 nan 8.270 nan 0.000 0.447 290 A N 2.118 125.018 122.820 0.134 0.000 2.589 290 A HA 0.241 4.560 4.320 -0.002 0.000 0.283 290 A C 0.232 177.893 177.584 0.129 0.000 1.187 290 A CA 0.434 52.540 52.037 0.115 0.000 0.957 290 A CB 0.186 19.227 19.000 0.068 0.000 1.175 290 A HN 0.897 nan 8.150 nan 0.000 0.532 291 D N -0.920 119.590 120.400 0.182 0.000 2.822 291 D HA 0.334 4.973 4.640 -0.002 0.000 0.327 291 D C -0.155 176.282 176.300 0.229 0.000 1.577 291 D CA -0.407 53.702 54.000 0.181 0.000 0.785 291 D CB -0.844 40.017 40.800 0.101 0.000 1.199 291 D HN 0.567 nan 8.370 nan 0.000 0.443 292 H N 0.667 119.891 119.070 0.257 0.000 3.001 292 H HA 0.229 4.784 4.556 -0.002 0.000 0.334 292 H C -1.518 173.887 175.328 0.129 0.000 1.034 292 H CA -0.201 55.948 56.048 0.167 0.000 1.420 292 H CB 1.653 31.488 29.762 0.122 0.000 1.405 292 H HN 0.033 nan 8.280 nan 0.000 0.593 293 P HA -0.149 nan 4.420 nan 0.000 0.219 293 P C 1.536 178.844 177.300 0.012 0.000 1.146 293 P CA 1.019 64.070 63.100 -0.081 0.000 0.808 293 P CB 0.106 31.694 31.700 -0.185 0.000 0.779 294 I N -2.126 118.502 120.570 0.097 0.000 2.700 294 I HA -0.153 4.016 4.170 -0.002 0.000 0.261 294 I C 1.060 177.059 176.117 -0.198 0.000 1.219 294 I CA 1.108 62.351 61.300 -0.095 0.000 1.463 294 I CB -0.122 37.729 38.000 -0.248 0.000 1.092 294 I HN 0.001 nan 8.210 nan 0.000 0.452 295 W N -0.357 121.002 121.300 0.099 0.000 3.047 295 W HA 0.035 4.693 4.660 -0.002 0.000 0.250 295 W C 2.444 178.976 176.519 0.022 0.000 1.314 295 W CA -0.125 57.246 57.345 0.045 0.000 1.540 295 W CB 0.005 29.496 29.460 0.051 0.000 1.127 295 W HN -0.011 nan 8.180 nan 0.000 0.679 296 S N -0.016 115.796 115.700 0.187 0.000 2.425 296 S HA 0.006 4.475 4.470 -0.002 0.000 0.225 296 S C 1.141 175.779 174.600 0.062 0.000 1.024 296 S CA 1.012 59.277 58.200 0.108 0.000 0.951 296 S CB -1.030 62.208 63.200 0.063 0.000 0.796 296 S HN 0.516 nan 8.310 nan 0.000 0.498 297 N N 0.000 118.719 118.700 0.031 0.000 1.763 297 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 297 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 297 N CB 0.000 38.495 38.487 0.013 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667