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 1nak_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPVS LPVSLGDQAS IScRSSSSGN TYLHWFLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTFKISRVEA EDLGVYFcFQ TTHDPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 V N 2.193 122.128 119.914 0.035 0.000 2.625 2 V HA 0.019 4.139 4.120 -0.000 0.000 0.305 2 V C 0.652 176.780 176.094 0.056 0.000 1.055 2 V CA 0.158 62.483 62.300 0.041 0.000 1.209 2 V CB 0.630 32.490 31.823 0.062 0.000 0.877 2 V HN 0.323 nan 8.190 nan 0.000 0.489 3 V N 7.250 127.196 119.914 0.054 0.000 2.364 3 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 3 V C 0.290 176.428 176.094 0.074 0.000 1.036 3 V CA -0.478 61.862 62.300 0.066 0.000 0.880 3 V CB 1.408 33.265 31.823 0.056 0.000 0.991 3 V HN 0.752 nan 8.190 nan 0.000 0.460 4 M N 4.051 123.704 119.600 0.088 0.000 2.055 4 M HA 0.303 4.783 4.480 -0.000 0.000 0.347 4 M C -0.019 176.345 176.300 0.106 0.000 1.123 4 M CA 0.005 55.357 55.300 0.088 0.000 1.035 4 M CB 0.942 33.591 32.600 0.082 0.000 1.484 4 M HN 0.487 nan 8.290 nan 0.000 0.428 5 T N 3.515 118.132 114.554 0.105 0.000 2.762 5 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 5 T C 0.061 174.838 174.700 0.127 0.000 0.977 5 T CA -0.250 61.913 62.100 0.106 0.000 0.961 5 T CB 0.794 69.716 68.868 0.090 0.000 0.944 5 T HN 0.520 nan 8.240 nan 0.000 0.481 6 Q N 2.673 122.551 119.800 0.131 0.000 2.293 6 Q HA 0.590 4.930 4.340 -0.000 0.000 0.261 6 Q C -0.782 175.295 176.000 0.129 0.000 0.960 6 Q CA -0.587 55.311 55.803 0.158 0.000 0.882 6 Q CB 0.885 29.722 28.738 0.165 0.000 1.275 6 Q HN 0.798 nan 8.270 nan 0.000 0.445 7 S N 3.252 119.036 115.700 0.141 0.000 2.541 7 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 7 S C -2.866 171.794 174.600 0.101 0.000 1.133 7 S CA -1.287 56.974 58.200 0.102 0.000 0.876 7 S CB 1.988 65.237 63.200 0.082 0.000 1.105 7 S HN 0.482 nan 8.310 nan 0.000 0.470 8 P HA 0.310 nan 4.420 nan 0.000 0.276 8 P C 0.582 177.915 177.300 0.055 0.000 1.261 8 P CA -0.624 62.509 63.100 0.054 0.000 0.800 8 P CB 0.831 32.554 31.700 0.038 0.000 1.066 9 V N -0.089 119.850 119.914 0.043 0.000 2.379 9 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 9 V C 1.195 177.309 176.094 0.033 0.000 1.044 9 V CA 1.768 64.089 62.300 0.034 0.000 1.036 9 V CB -0.516 31.325 31.823 0.030 0.000 0.664 9 V HN 0.558 nan 8.190 nan 0.000 0.453 10 S N 0.189 115.911 115.700 0.036 0.000 2.502 10 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 10 S C -0.943 173.682 174.600 0.042 0.000 1.097 10 S CA -0.259 57.967 58.200 0.042 0.000 1.045 10 S CB 2.110 65.332 63.200 0.036 0.000 1.019 10 S HN 0.188 nan 8.310 nan 0.000 0.481 11 L N 6.042 127.295 121.223 0.050 0.000 2.417 11 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 11 L C -2.600 174.297 176.870 0.044 0.000 1.023 11 L CA -1.775 53.087 54.840 0.036 0.000 0.901 11 L CB 1.264 43.334 42.059 0.019 0.000 1.227 11 L HN 0.304 nan 8.230 nan 0.000 0.454 12 P HA 0.340 nan 4.420 nan 0.000 0.281 12 P C -1.163 176.162 177.300 0.041 0.000 1.252 12 P CA -0.107 63.033 63.100 0.066 0.000 0.778 12 P CB 1.610 33.355 31.700 0.075 0.000 0.895 13 V N -0.038 119.899 119.914 0.038 0.000 3.012 13 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 13 V C -0.291 175.807 176.094 0.006 0.000 1.166 13 V CA -0.882 61.423 62.300 0.008 0.000 0.974 13 V CB 1.785 33.594 31.823 -0.022 0.000 1.040 13 V HN 0.409 nan 8.190 nan 0.000 0.428 14 S N 3.105 118.801 115.700 -0.008 0.000 2.586 14 S HA 0.678 5.148 4.470 -0.000 0.000 0.274 14 S C -0.003 174.578 174.600 -0.033 0.000 1.281 14 S CA -0.638 57.551 58.200 -0.018 0.000 1.035 14 S CB 1.112 64.304 63.200 -0.013 0.000 0.962 14 S HN 0.732 nan 8.310 nan 0.000 0.512 15 L N 2.145 123.344 121.223 -0.040 0.000 2.559 15 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 15 L C 1.606 178.453 176.870 -0.038 0.000 1.232 15 L CA 0.773 55.590 54.840 -0.039 0.000 0.885 15 L CB -0.390 41.644 42.059 -0.043 0.000 1.131 15 L HN 1.086 nan 8.230 nan 0.000 0.498 16 G N 1.527 110.303 108.800 -0.042 0.000 2.225 16 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 16 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 16 G C 0.121 174.987 174.900 -0.056 0.000 0.988 16 G CA 0.063 45.136 45.100 -0.044 0.000 0.625 16 G HN 0.619 nan 8.290 nan 0.000 0.527 17 D N 0.317 120.681 120.400 -0.059 0.000 2.383 17 D HA 0.484 5.124 4.640 -0.000 0.000 0.248 17 D C 0.650 176.891 176.300 -0.098 0.000 1.170 17 D CA -0.156 53.804 54.000 -0.067 0.000 0.977 17 D CB 0.552 41.321 40.800 -0.053 0.000 1.120 17 D HN 0.409 nan 8.370 nan 0.000 0.481 18 Q N 0.037 119.775 119.800 -0.105 0.000 2.288 18 Q HA 0.522 4.862 4.340 -0.000 0.000 0.254 18 Q C -1.469 174.439 176.000 -0.153 0.000 0.932 18 Q CA -0.631 55.086 55.803 -0.143 0.000 0.902 18 Q CB 0.903 29.565 28.738 -0.127 0.000 1.203 18 Q HN 0.460 nan 8.270 nan 0.000 0.415 19 A N 2.838 125.529 122.820 -0.216 0.000 2.355 19 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 19 A C -1.174 176.256 177.584 -0.257 0.000 1.094 19 A CA -0.547 51.362 52.037 -0.213 0.000 0.764 19 A CB 2.061 20.917 19.000 -0.241 0.000 1.230 19 A HN 0.645 nan 8.150 nan 0.000 0.448 20 S N 1.471 117.062 115.700 -0.181 0.000 2.571 20 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 20 S C -0.863 173.684 174.600 -0.088 0.000 1.128 20 S CA -0.457 57.642 58.200 -0.169 0.000 0.970 20 S CB 1.001 64.126 63.200 -0.124 0.000 1.039 20 S HN 0.535 nan 8.310 nan 0.000 0.485 21 I N 2.182 122.712 120.570 -0.066 0.000 2.569 21 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 21 I C 0.213 176.396 176.117 0.109 0.000 1.028 21 I CA -0.643 60.683 61.300 0.043 0.000 1.082 21 I CB 1.734 39.788 38.000 0.089 0.000 1.264 21 I HN 0.583 nan 8.210 nan 0.000 0.429 22 S N 4.336 120.159 115.700 0.205 0.000 2.503 22 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 22 S C -1.128 173.704 174.600 0.386 0.000 1.087 22 S CA -0.351 58.011 58.200 0.269 0.000 1.042 22 S CB 1.418 64.710 63.200 0.153 0.000 1.043 22 S HN 0.812 nan 8.310 nan 0.000 0.489 23 c N 4.921 123.796 118.600 0.458 0.000 2.608 23 c HA 0.746 5.316 4.570 -0.000 0.000 0.325 23 c C -1.116 173.169 174.090 0.324 0.000 1.147 23 c CA -0.490 56.061 56.329 0.370 0.000 1.359 23 c CB 0.620 43.325 42.510 0.324 0.000 1.912 23 c HN 1.069 nan 8.230 nan 0.000 0.466 24 R N 3.211 123.844 120.500 0.221 0.000 2.628 24 R HA 0.647 4.987 4.340 -0.000 0.000 0.288 24 R C -0.637 175.759 176.300 0.160 0.000 0.980 24 R CA -0.212 55.999 56.100 0.185 0.000 0.891 24 R CB 2.328 32.695 30.300 0.113 0.000 1.188 24 R HN 0.867 nan 8.270 nan 0.000 0.450 25 S N -0.101 115.706 115.700 0.178 0.000 2.549 25 S HA 0.159 4.629 4.470 -0.000 0.000 0.297 25 S C 0.667 175.323 174.600 0.094 0.000 1.115 25 S CA -0.828 57.453 58.200 0.133 0.000 1.059 25 S CB 1.793 65.091 63.200 0.165 0.000 1.046 25 S HN 0.627 nan 8.310 nan 0.000 0.506 26 S N 1.283 117.023 115.700 0.067 0.000 2.906 26 S HA 0.008 4.478 4.470 -0.000 0.000 0.234 26 S C 1.651 176.272 174.600 0.034 0.000 0.973 26 S CA 0.056 58.282 58.200 0.044 0.000 1.036 26 S CB -1.373 61.847 63.200 0.032 0.000 0.798 26 S HN 1.353 nan 8.310 nan 0.000 0.498 27 S N 1.027 116.732 115.700 0.008 0.000 2.546 27 S HA -0.417 4.053 4.470 -0.000 0.000 0.293 27 S C 1.384 175.975 174.600 -0.015 0.000 1.180 27 S CA 1.842 60.038 58.200 -0.006 0.000 1.075 27 S CB -1.501 61.690 63.200 -0.014 0.000 0.879 27 S HN 1.489 nan 8.310 nan 0.000 0.476 28 S N -1.491 114.192 115.700 -0.029 0.000 2.044 28 S HA -0.134 4.336 4.470 -0.000 0.000 0.248 28 S C 0.999 175.527 174.600 -0.119 0.000 1.146 28 S CA 1.501 59.676 58.200 -0.041 0.000 1.370 28 S CB -1.948 61.250 63.200 -0.004 0.000 1.698 28 S HN 1.711 nan 8.310 nan 0.000 0.578 29 G N 0.499 109.227 108.800 -0.120 0.000 3.324 29 G HA2 0.429 4.389 3.960 -0.000 0.000 0.251 29 G HA3 0.429 4.389 3.960 -0.000 0.000 0.251 29 G C 0.429 175.200 174.900 -0.215 0.000 1.072 29 G CA 0.596 45.611 45.100 -0.142 0.000 0.787 29 G HN 0.646 nan 8.290 nan 0.000 0.537 30 N N -0.793 117.754 118.700 -0.255 0.000 2.113 30 N HA 0.016 4.756 4.740 -0.000 0.000 0.223 30 N C -0.399 174.905 175.510 -0.343 0.000 1.310 30 N CA -0.009 52.905 53.050 -0.227 0.000 0.896 30 N CB 0.927 39.390 38.487 -0.039 0.000 1.097 30 N HN -0.021 nan 8.380 nan 0.000 0.507 31 T N 1.157 115.495 114.554 -0.360 0.000 2.747 31 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 31 T C -0.934 173.475 174.700 -0.485 0.000 0.952 31 T CA -0.039 61.901 62.100 -0.267 0.000 0.983 31 T CB 0.092 68.920 68.868 -0.067 0.000 0.930 31 T HN 0.097 nan 8.240 nan 0.000 0.494 32 Y N 3.890 124.031 120.300 -0.264 0.000 2.724 32 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 32 Y C 0.206 175.562 175.900 -0.907 0.000 1.276 32 Y CA -0.905 56.950 58.100 -0.407 0.000 1.597 32 Y CB 0.189 38.466 38.460 -0.305 0.000 1.584 32 Y HN 0.339 nan 8.280 nan 0.000 0.478 33 L N 4.633 125.308 121.223 -0.912 0.000 2.356 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 33 L C -1.171 175.134 176.870 -0.941 0.000 0.996 33 L CA -0.372 53.819 54.840 -1.082 0.000 0.822 33 L CB 0.983 42.282 42.059 -1.268 0.000 1.256 33 L HN 0.478 nan 8.230 nan 0.000 0.413 34 H N 2.787 121.619 119.070 -0.398 0.000 2.855 34 H HA 0.444 5.000 4.556 -0.000 0.000 0.363 34 H C -1.618 173.496 175.328 -0.356 0.000 1.185 34 H CA -0.545 55.371 56.048 -0.221 0.000 1.174 34 H CB 1.391 31.119 29.762 -0.056 0.000 1.857 34 H HN 0.570 nan 8.280 nan 0.000 0.565 35 W N 0.842 122.195 121.300 0.090 0.000 2.739 35 W HA 0.502 5.162 4.660 -0.000 0.000 0.331 35 W C -1.115 175.346 176.519 -0.097 0.000 1.049 35 W CA -0.455 56.919 57.345 0.049 0.000 1.234 35 W CB 1.070 30.426 29.460 -0.173 0.000 1.404 35 W HN 0.256 nan 8.180 nan 0.000 0.477 36 F N 2.759 122.885 119.950 0.293 0.000 2.579 36 F HA 0.704 5.231 4.527 -0.000 0.000 0.324 36 F C -0.366 175.521 175.800 0.146 0.000 1.058 36 F CA -1.461 56.653 58.000 0.191 0.000 0.944 36 F CB 1.471 40.548 39.000 0.129 0.000 1.245 36 F HN 0.069 nan 8.300 nan 0.000 0.477 37 L N 1.654 122.999 121.223 0.203 0.000 2.386 37 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 37 L C -1.378 175.510 176.870 0.030 0.000 0.993 37 L CA -0.505 54.255 54.840 -0.134 0.000 0.819 37 L CB 2.000 43.880 42.059 -0.299 0.000 1.294 37 L HN 0.726 nan 8.230 nan 0.000 0.414 38 Q N 4.734 124.564 119.800 0.050 0.000 2.339 38 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 38 Q C -1.179 174.852 176.000 0.051 0.000 1.027 38 Q CA -0.844 55.010 55.803 0.086 0.000 0.759 38 Q CB 1.381 30.213 28.738 0.157 0.000 1.244 38 Q HN 0.452 nan 8.270 nan 0.000 0.464 39 K N 3.528 123.946 120.400 0.031 0.000 2.202 39 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 39 K C -2.454 174.170 176.600 0.041 0.000 1.010 39 K CA -1.883 54.425 56.287 0.035 0.000 0.940 39 K CB 0.416 32.935 32.500 0.031 0.000 0.983 39 K HN 0.496 nan 8.250 nan 0.000 0.475 40 P HA -0.014 nan 4.420 nan 0.000 0.261 40 P C 0.342 177.661 177.300 0.031 0.000 1.203 40 P CA 0.787 63.913 63.100 0.044 0.000 0.767 40 P CB 0.165 31.892 31.700 0.045 0.000 0.785 41 G N 2.069 110.885 108.800 0.026 0.000 2.160 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 41 G C -0.072 174.833 174.900 0.007 0.000 1.008 41 G CA -0.210 44.899 45.100 0.015 0.000 0.724 41 G HN 0.563 nan 8.290 nan 0.000 0.514 42 Q N -0.865 118.939 119.800 0.007 0.000 2.587 42 Q HA 0.709 5.049 4.340 -0.000 0.000 0.293 42 Q C -0.242 175.753 176.000 -0.009 0.000 1.083 42 Q CA -0.756 55.049 55.803 0.002 0.000 0.792 42 Q CB 1.547 30.292 28.738 0.012 0.000 1.484 42 Q HN 0.182 nan 8.270 nan 0.000 0.446 43 S N 1.139 116.832 115.700 -0.011 0.000 2.669 43 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 43 S C -2.372 172.222 174.600 -0.011 0.000 1.225 43 S CA -0.979 57.204 58.200 -0.029 0.000 0.991 43 S CB 0.436 63.621 63.200 -0.025 0.000 0.987 43 S HN 0.312 nan 8.310 nan 0.000 0.552 44 P HA 0.201 nan 4.420 nan 0.000 0.268 44 P C -0.884 176.504 177.300 0.146 0.000 1.204 44 P CA -0.088 63.029 63.100 0.028 0.000 0.768 44 P CB 0.375 32.007 31.700 -0.114 0.000 0.842 45 K N 2.992 123.504 120.400 0.186 0.000 2.307 45 K HA 0.339 4.659 4.320 -0.000 0.000 0.263 45 K C -0.525 176.166 176.600 0.152 0.000 0.973 45 K CA -1.066 55.317 56.287 0.160 0.000 0.846 45 K CB 1.365 33.922 32.500 0.094 0.000 1.100 45 K HN 0.340 nan 8.250 nan 0.000 0.438 46 L N 4.833 126.068 121.223 0.019 0.000 2.418 46 L HA 0.098 4.438 4.340 -0.000 0.000 0.274 46 L C 0.483 177.300 176.870 -0.089 0.000 1.135 46 L CA 0.658 55.265 54.840 -0.389 0.000 0.870 46 L CB 0.009 41.694 42.059 -0.623 0.000 1.154 46 L HN 0.703 nan 8.230 nan 0.000 0.462 47 L N 5.302 126.497 121.223 -0.046 0.000 2.467 47 L HA 0.351 4.691 4.340 -0.000 0.000 0.213 47 L C 0.149 177.177 176.870 0.264 0.000 1.053 47 L CA 0.160 55.094 54.840 0.157 0.000 0.847 47 L CB 0.251 42.462 42.059 0.254 0.000 1.075 47 L HN 0.469 nan 8.230 nan 0.000 0.479 48 I N -0.057 120.666 120.570 0.255 0.000 2.534 48 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 48 I C -1.386 174.910 176.117 0.300 0.000 1.077 48 I CA -0.829 60.676 61.300 0.341 0.000 1.051 48 I CB 2.168 40.479 38.000 0.518 0.000 1.234 48 I HN -0.054 nan 8.210 nan 0.000 0.425 49 Y N 4.569 124.929 120.300 0.100 0.000 2.524 49 Y HA 0.601 5.151 4.550 -0.000 0.000 0.344 49 Y C 0.190 176.188 175.900 0.164 0.000 1.012 49 Y CA -1.696 56.467 58.100 0.105 0.000 1.068 49 Y CB 1.183 39.530 38.460 -0.188 0.000 1.249 49 Y HN 0.455 nan 8.280 nan 0.000 0.468 50 K N 2.338 122.915 120.400 0.296 0.000 3.117 50 K HA -0.195 4.125 4.320 -0.000 0.000 0.269 50 K C 0.514 177.071 176.600 -0.071 0.000 1.098 50 K CA 0.858 57.130 56.287 -0.023 0.000 0.785 50 K CB -2.062 30.371 32.500 -0.112 0.000 1.242 50 K HN 1.114 nan 8.250 nan 0.000 0.491 51 V N -3.003 116.911 119.914 0.000 0.000 0.508 51 V HA -0.446 3.674 4.120 -0.000 0.000 0.092 51 V C 1.408 177.622 176.094 0.200 0.000 2.282 51 V CA 3.012 65.390 62.300 0.130 0.000 3.591 51 V CB -1.405 30.503 31.823 0.141 0.000 0.878 51 V HN 0.749 nan 8.190 nan 0.000 0.919 52 S N -1.458 114.277 115.700 0.059 0.000 2.632 52 S HA 0.246 4.716 4.470 -0.000 0.000 0.237 52 S C 0.247 174.811 174.600 -0.060 0.000 1.037 52 S CA 0.117 58.339 58.200 0.037 0.000 1.009 52 S CB 0.128 63.343 63.200 0.025 0.000 0.974 52 S HN 0.658 nan 8.310 nan 0.000 0.544 53 N N 3.243 121.795 118.700 -0.247 0.000 2.431 53 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 53 N C -0.378 174.943 175.510 -0.315 0.000 1.184 53 N CA 0.144 52.919 53.050 -0.459 0.000 0.943 53 N CB 0.789 38.613 38.487 -1.104 0.000 1.080 53 N HN 0.419 nan 8.380 nan 0.000 0.477 54 R N 2.388 122.869 120.500 -0.032 0.000 2.298 54 R HA 0.128 4.468 4.340 -0.000 0.000 0.310 54 R C 0.040 176.534 176.300 0.324 0.000 1.068 54 R CA -0.437 55.754 56.100 0.152 0.000 0.957 54 R CB 0.302 30.678 30.300 0.127 0.000 1.003 54 R HN 0.268 nan 8.270 nan 0.000 0.454 55 F N 2.189 122.280 119.950 0.234 0.000 2.480 55 F HA 0.083 4.610 4.527 -0.000 0.000 0.319 55 F C 0.534 176.394 175.800 0.100 0.000 1.230 55 F CA -0.031 58.110 58.000 0.234 0.000 1.285 55 F CB 0.961 40.034 39.000 0.121 0.000 1.208 55 F HN 0.430 nan 8.300 nan 0.000 0.579 56 S N 1.219 116.560 115.700 -0.597 0.000 2.516 56 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 56 S C 0.731 175.098 174.600 -0.388 0.000 1.286 56 S CA 0.509 58.422 58.200 -0.478 0.000 1.066 56 S CB -0.358 62.496 63.200 -0.576 0.000 0.884 56 S HN 1.458 nan 8.310 nan 0.000 0.491 57 G N 2.921 111.605 108.800 -0.193 0.000 2.157 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.239 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.239 57 G C -0.070 174.765 174.900 -0.108 0.000 0.982 57 G CA 0.041 45.058 45.100 -0.139 0.000 0.650 57 G HN 1.020 nan 8.290 nan 0.000 0.527 58 V N 3.049 122.909 119.914 -0.090 0.000 2.383 58 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 58 V C -0.905 175.151 176.094 -0.064 0.000 1.036 58 V CA -1.523 60.700 62.300 -0.128 0.000 0.889 58 V CB 1.391 33.170 31.823 -0.074 0.000 0.985 58 V HN 0.265 nan 8.190 nan 0.000 0.459 59 P HA 0.053 nan 4.420 nan 0.000 0.269 59 P C -0.009 177.394 177.300 0.172 0.000 1.217 59 P CA -0.085 63.062 63.100 0.079 0.000 0.783 59 P CB 0.718 32.505 31.700 0.146 0.000 0.898 60 D N 0.183 120.657 120.400 0.125 0.000 2.378 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.227 60 D C 1.468 177.830 176.300 0.104 0.000 1.012 60 D CA 0.669 54.730 54.000 0.101 0.000 0.905 60 D CB -0.390 40.439 40.800 0.047 0.000 0.895 60 D HN 0.284 nan 8.370 nan 0.000 0.532 61 R N -0.453 120.151 120.500 0.174 0.000 2.148 61 R HA 0.033 4.373 4.340 -0.000 0.000 0.227 61 R C -0.075 176.147 176.300 -0.129 0.000 1.103 61 R CA 0.364 56.478 56.100 0.023 0.000 0.983 61 R CB -0.215 30.093 30.300 0.014 0.000 0.874 61 R HN 0.218 nan 8.270 nan 0.000 0.451 62 F N 0.570 120.462 119.950 -0.095 0.000 2.424 62 F HA 0.199 4.726 4.527 -0.000 0.000 0.356 62 F C 0.695 176.387 175.800 -0.180 0.000 1.110 62 F CA -0.257 57.641 58.000 -0.169 0.000 1.161 62 F CB 1.256 40.292 39.000 0.060 0.000 1.115 62 F HN -0.219 nan 8.300 nan 0.000 0.507 63 S N 1.815 117.351 115.700 -0.274 0.000 2.638 63 S HA 0.941 5.411 4.470 -0.000 0.000 0.302 63 S C -0.443 174.041 174.600 -0.193 0.000 1.096 63 S CA -0.429 57.659 58.200 -0.187 0.000 0.953 63 S CB 1.766 64.833 63.200 -0.222 0.000 1.107 63 S HN 0.931 nan 8.310 nan 0.000 0.503 64 G N 1.045 109.817 108.800 -0.047 0.000 2.760 64 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 64 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 64 G C -1.161 173.800 174.900 0.100 0.000 1.427 64 G CA -0.191 44.943 45.100 0.056 0.000 1.109 64 G HN 1.251 nan 8.290 nan 0.000 0.553 65 S N 0.166 115.962 115.700 0.159 0.000 2.588 65 S HA 0.974 5.444 4.470 -0.000 0.000 0.269 65 S C -0.068 174.689 174.600 0.261 0.000 1.157 65 S CA -0.114 58.181 58.200 0.158 0.000 0.824 65 S CB 1.949 65.182 63.200 0.055 0.000 1.126 65 S HN 2.259 nan 8.310 nan 0.000 0.464 66 G N -0.003 108.906 108.800 0.181 0.000 2.428 66 G HA2 0.745 4.705 3.960 -0.000 0.000 0.305 66 G HA3 0.745 4.705 3.960 -0.000 0.000 0.305 66 G C -1.283 173.520 174.900 -0.161 0.000 1.260 66 G CA -0.102 44.998 45.100 0.000 0.000 0.853 66 G HN 2.165 nan 8.290 nan 0.000 0.480 67 S N -2.061 113.338 115.700 -0.501 0.000 2.639 67 S HA 0.577 5.047 4.470 -0.000 0.000 0.319 67 S C 0.896 175.297 174.600 -0.332 0.000 0.991 67 S CA 0.490 58.532 58.200 -0.262 0.000 0.858 67 S CB 0.984 64.087 63.200 -0.161 0.000 1.068 67 S HN 2.778 nan 8.310 nan 0.000 0.458 68 G N 3.280 112.020 108.800 -0.100 0.000 3.523 68 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.361 68 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.361 68 G C 1.118 176.016 174.900 -0.004 0.000 1.349 68 G CA 2.282 47.368 45.100 -0.024 0.000 1.173 68 G HN 2.330 nan 8.290 nan 0.000 0.709 69 T N -2.565 111.907 114.554 -0.138 0.000 2.975 69 T HA 0.441 4.791 4.350 -0.000 0.000 0.257 69 T C 0.167 174.725 174.700 -0.237 0.000 1.003 69 T CA 0.975 63.055 62.100 -0.034 0.000 0.932 69 T CB 0.668 69.552 68.868 0.025 0.000 1.087 69 T HN 0.348 nan 8.240 nan 0.000 0.512 70 D N 1.008 121.062 120.400 -0.575 0.000 2.233 70 D HA 0.613 5.253 4.640 -0.000 0.000 0.240 70 D C -1.336 174.424 176.300 -0.901 0.000 1.074 70 D CA -0.148 53.563 54.000 -0.481 0.000 0.838 70 D CB 0.867 41.518 40.800 -0.248 0.000 1.124 70 D HN 0.247 nan 8.370 nan 0.000 0.475 71 F N 0.623 120.675 119.950 0.170 0.000 2.561 71 F HA 0.443 4.970 4.527 -0.000 0.000 0.313 71 F C 0.113 176.132 175.800 0.365 0.000 1.126 71 F CA -0.786 57.383 58.000 0.283 0.000 0.918 71 F CB 2.181 41.393 39.000 0.353 0.000 1.199 71 F HN -0.020 nan 8.300 nan 0.000 0.444 72 T N 3.100 117.886 114.554 0.387 0.000 2.841 72 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 72 T C -1.582 173.095 174.700 -0.038 0.000 1.000 72 T CA -0.512 61.686 62.100 0.163 0.000 0.977 72 T CB 1.435 70.323 68.868 0.034 0.000 0.979 72 T HN 0.374 nan 8.240 nan 0.000 0.446 73 F N 3.029 122.639 119.950 -0.567 0.000 2.482 73 F HA 0.650 5.176 4.527 -0.000 0.000 0.331 73 F C -0.385 175.105 175.800 -0.516 0.000 1.115 73 F CA -0.817 56.651 58.000 -0.887 0.000 0.955 73 F CB 0.968 38.916 39.000 -1.754 0.000 1.136 73 F HN 0.328 nan 8.300 nan 0.000 0.452 74 K N 6.913 126.681 120.400 -1.053 0.000 2.385 74 K HA 0.648 4.968 4.320 -0.000 0.000 0.248 74 K C -1.369 174.606 176.600 -1.041 0.000 0.955 74 K CA -0.901 54.895 56.287 -0.817 0.000 0.816 74 K CB 2.835 35.058 32.500 -0.462 0.000 1.250 74 K HN 0.596 nan 8.250 nan 0.000 0.434 75 I N 2.424 122.531 120.570 -0.771 0.000 2.521 75 I HA 0.003 4.173 4.170 -0.000 0.000 0.277 75 I C 1.207 177.048 176.117 -0.459 0.000 1.054 75 I CA -0.298 60.539 61.300 -0.771 0.000 1.117 75 I CB 1.591 39.106 38.000 -0.809 0.000 1.217 75 I HN 0.765 nan 8.210 nan 0.000 0.469 76 S N 5.446 120.931 115.700 -0.359 0.000 2.427 76 S HA -0.168 4.301 4.470 -0.000 0.000 0.231 76 S C 1.040 175.532 174.600 -0.180 0.000 1.045 76 S CA 1.021 59.086 58.200 -0.224 0.000 1.154 76 S CB -0.275 62.828 63.200 -0.162 0.000 1.093 76 S HN 0.608 nan 8.310 nan 0.000 0.422 77 R N 1.278 121.686 120.500 -0.155 0.000 2.247 77 R HA 0.548 4.888 4.340 -0.000 0.000 0.329 77 R C -1.364 174.868 176.300 -0.113 0.000 1.014 77 R CA -0.394 55.642 56.100 -0.107 0.000 0.907 77 R CB 1.407 31.670 30.300 -0.063 0.000 1.146 77 R HN 0.158 nan 8.270 nan 0.000 0.499 78 V N 3.548 123.392 119.914 -0.117 0.000 2.529 78 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 78 V C 0.670 176.742 176.094 -0.037 0.000 1.028 78 V CA 0.606 62.849 62.300 -0.096 0.000 1.074 78 V CB 0.480 32.251 31.823 -0.087 0.000 0.958 78 V HN 0.703 nan 8.190 nan 0.000 0.481 79 E N 2.703 122.906 120.200 0.004 0.000 2.264 79 E HA 0.615 4.965 4.350 -0.000 0.000 0.260 79 E C 0.973 177.599 176.600 0.042 0.000 0.961 79 E CA -0.318 56.099 56.400 0.029 0.000 0.834 79 E CB 1.641 31.378 29.700 0.061 0.000 1.230 79 E HN 0.613 nan 8.360 nan 0.000 0.412 80 A N 1.048 123.884 122.820 0.027 0.000 2.019 80 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 80 A C 1.365 178.979 177.584 0.049 0.000 1.164 80 A CA 1.287 53.336 52.037 0.019 0.000 0.644 80 A CB -0.232 18.765 19.000 -0.006 0.000 0.805 80 A HN 0.503 nan 8.150 nan 0.000 0.449 81 E N 0.521 120.766 120.200 0.076 0.000 2.502 81 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 81 E C 0.180 176.879 176.600 0.165 0.000 1.062 81 E CA 0.360 56.818 56.400 0.098 0.000 0.867 81 E CB -0.193 29.561 29.700 0.090 0.000 0.888 81 E HN 0.569 nan 8.360 nan 0.000 0.510 82 D N 0.659 121.183 120.400 0.207 0.000 2.355 82 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 82 D C 0.802 177.298 176.300 0.326 0.000 1.004 82 D CA -0.069 54.135 54.000 0.339 0.000 0.880 82 D CB 0.012 40.983 40.800 0.286 0.000 0.911 82 D HN 0.117 nan 8.370 nan 0.000 0.528 83 L N 0.935 122.275 121.223 0.194 0.000 2.540 83 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 83 L C 0.689 177.650 176.870 0.152 0.000 1.212 83 L CA 1.065 55.999 54.840 0.156 0.000 0.893 83 L CB 0.018 42.123 42.059 0.077 0.000 1.138 83 L HN 0.214 nan 8.230 nan 0.000 0.491 84 G N 3.013 111.909 108.800 0.161 0.000 2.340 84 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 84 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 84 G C -1.806 173.158 174.900 0.107 0.000 1.312 84 G CA -0.471 44.686 45.100 0.096 0.000 0.942 84 G HN 0.648 nan 8.290 nan 0.000 0.495 85 V N 0.629 120.560 119.914 0.028 0.000 2.417 85 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 85 V C -0.864 175.138 176.094 -0.154 0.000 1.024 85 V CA -0.692 61.600 62.300 -0.013 0.000 0.861 85 V CB 1.110 32.918 31.823 -0.025 0.000 0.985 85 V HN 0.583 nan 8.190 nan 0.000 0.436 86 Y N 4.216 124.459 120.300 -0.095 0.000 2.323 86 Y HA 0.668 5.218 4.550 -0.000 0.000 0.331 86 Y C -0.288 175.527 175.900 -0.142 0.000 1.092 86 Y CA -0.610 57.501 58.100 0.017 0.000 1.150 86 Y CB 1.276 39.766 38.460 0.050 0.000 1.200 86 Y HN 0.499 nan 8.280 nan 0.000 0.472 87 F N 1.934 122.090 119.950 0.343 0.000 2.540 87 F HA 0.545 5.072 4.527 -0.000 0.000 0.317 87 F C -0.157 175.804 175.800 0.268 0.000 1.104 87 F CA -1.266 56.912 58.000 0.298 0.000 0.913 87 F CB 1.124 40.256 39.000 0.221 0.000 1.170 87 F HN 0.517 nan 8.300 nan 0.000 0.450 88 c N 1.479 120.190 118.600 0.185 0.000 2.351 88 c HA 0.878 5.448 4.570 -0.000 0.000 0.359 88 c C -0.699 173.391 174.090 0.001 0.000 1.193 88 c CA -1.191 54.903 56.329 -0.393 0.000 2.270 88 c CB 0.972 42.923 42.510 -0.932 0.000 2.369 88 c HN 0.797 nan 8.230 nan 0.000 0.553 89 F N 1.963 121.693 119.950 -0.367 0.000 2.654 89 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 89 F C -1.247 174.270 175.800 -0.470 0.000 1.116 89 F CA -0.445 57.301 58.000 -0.422 0.000 1.017 89 F CB 1.338 40.054 39.000 -0.472 0.000 1.285 89 F HN 0.887 nan 8.300 nan 0.000 0.448 90 Q N 1.798 120.988 119.800 -1.016 0.000 2.387 90 Q HA 0.680 5.020 4.340 -0.000 0.000 0.273 90 Q C -0.741 174.540 176.000 -1.199 0.000 1.089 90 Q CA -0.211 54.999 55.803 -0.989 0.000 0.824 90 Q CB 1.948 30.363 28.738 -0.538 0.000 1.367 90 Q HN 0.664 nan 8.270 nan 0.000 0.443 91 T N -3.069 110.910 114.554 -0.959 0.000 3.337 91 T HA 0.207 4.557 4.350 -0.000 0.000 0.299 91 T C 0.413 174.693 174.700 -0.700 0.000 0.998 91 T CA 0.110 61.497 62.100 -1.190 0.000 0.948 91 T CB 0.001 68.114 68.868 -1.259 0.000 1.170 91 T HN 0.530 nan 8.240 nan 0.000 0.508 92 T N 1.587 115.881 114.554 -0.434 0.000 2.812 92 T HA 0.062 4.412 4.350 -0.000 0.000 0.264 92 T C 0.410 174.807 174.700 -0.505 0.000 1.042 92 T CA 0.954 62.806 62.100 -0.414 0.000 1.140 92 T CB -0.139 68.505 68.868 -0.374 0.000 0.870 92 T HN 0.551 nan 8.240 nan 0.000 0.445 93 H N 0.875 119.944 119.070 -0.002 0.000 2.621 93 H HA 0.418 4.974 4.556 -0.000 0.000 0.360 93 H C -0.855 174.557 175.328 0.141 0.000 1.163 93 H CA -0.814 55.267 56.048 0.055 0.000 1.194 93 H CB 1.208 30.984 29.762 0.023 0.000 1.649 93 H HN 0.136 nan 8.280 nan 0.000 0.532 94 D N 3.118 123.631 120.400 0.189 0.000 2.177 94 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 94 D C -1.794 174.529 176.300 0.038 0.000 1.063 94 D CA -1.093 52.922 54.000 0.025 0.000 0.867 94 D CB 1.838 42.601 40.800 -0.062 0.000 1.168 94 D HN 0.341 nan 8.370 nan 0.000 0.445 95 P HA 0.197 nan 4.420 nan 0.000 0.282 95 P C -0.624 176.731 177.300 0.091 0.000 1.249 95 P CA -0.423 62.649 63.100 -0.048 0.000 0.806 95 P CB 0.850 32.539 31.700 -0.018 0.000 0.984 96 Y N 0.808 121.130 120.300 0.036 0.000 2.620 96 Y HA 0.126 4.676 4.550 -0.000 0.000 0.330 96 Y C 1.363 177.325 175.900 0.104 0.000 1.186 96 Y CA -0.377 57.713 58.100 -0.018 0.000 1.467 96 Y CB 0.330 38.800 38.460 0.018 0.000 1.262 96 Y HN 0.336 nan 8.280 nan 0.000 0.550 97 T N 1.008 115.661 114.554 0.164 0.000 2.912 97 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 97 T C -0.833 173.983 174.700 0.194 0.000 1.030 97 T CA -0.928 61.321 62.100 0.249 0.000 1.020 97 T CB 1.505 70.472 68.868 0.164 0.000 1.056 97 T HN 0.246 nan 8.240 nan 0.000 0.480 98 F N -0.007 120.075 119.950 0.218 0.000 2.557 98 F HA 0.744 5.271 4.527 -0.000 0.000 0.336 98 F C 1.090 176.981 175.800 0.151 0.000 1.058 98 F CA -0.927 57.199 58.000 0.210 0.000 0.988 98 F CB 1.134 40.191 39.000 0.095 0.000 1.275 98 F HN 0.928 nan 8.300 nan 0.000 0.488 99 G N -0.515 108.512 108.800 0.379 0.000 2.477 99 G HA2 0.422 4.382 3.960 -0.000 0.000 0.304 99 G HA3 0.422 4.382 3.960 -0.000 0.000 0.304 99 G C 0.884 175.966 174.900 0.304 0.000 1.175 99 G CA -0.330 44.925 45.100 0.257 0.000 0.907 99 G HN 0.916 nan 8.290 nan 0.000 0.509 100 G N -0.965 107.953 108.800 0.197 0.000 2.498 100 G HA2 0.414 4.374 3.960 -0.000 0.000 0.219 100 G HA3 0.414 4.374 3.960 -0.000 0.000 0.219 100 G C 1.054 176.022 174.900 0.114 0.000 1.119 100 G CA 1.080 46.280 45.100 0.167 0.000 0.766 100 G HN 2.031 nan 8.290 nan 0.000 0.552 101 G N -2.493 106.297 108.800 -0.016 0.000 2.663 101 G HA2 0.209 4.169 3.960 -0.000 0.000 0.686 101 G HA3 0.209 4.169 3.960 -0.000 0.000 0.686 101 G C -0.645 174.119 174.900 -0.226 0.000 1.246 101 G CA -0.327 44.471 45.100 -0.503 0.000 0.795 101 G HN 0.661 nan 8.290 nan 0.000 0.627 102 T N 1.291 115.710 114.554 -0.225 0.000 2.949 102 T HA 0.488 4.837 4.350 -0.000 0.000 0.300 102 T C 0.060 174.771 174.700 0.018 0.000 0.988 102 T CA -0.599 61.489 62.100 -0.019 0.000 0.993 102 T CB 1.500 70.422 68.868 0.090 0.000 0.984 102 T HN 0.705 nan 8.240 nan 0.000 0.442 103 K N 4.246 124.665 120.400 0.032 0.000 2.284 103 K HA 0.445 4.765 4.320 -0.000 0.000 0.287 103 K C -0.538 176.133 176.600 0.118 0.000 1.081 103 K CA -0.566 55.767 56.287 0.077 0.000 0.910 103 K CB 0.424 32.961 32.500 0.063 0.000 1.088 103 K HN 0.519 nan 8.250 nan 0.000 0.478 104 L N 5.644 126.977 121.223 0.184 0.000 2.264 104 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 104 L C -0.701 176.259 176.870 0.151 0.000 1.044 104 L CA -0.140 54.801 54.840 0.168 0.000 0.807 104 L CB 0.530 42.727 42.059 0.230 0.000 1.192 104 L HN 0.705 nan 8.230 nan 0.000 0.425 105 E N 5.628 125.902 120.200 0.123 0.000 2.277 105 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 105 E C -1.197 175.468 176.600 0.108 0.000 0.901 105 E CA -1.088 55.392 56.400 0.133 0.000 0.782 105 E CB 2.419 32.228 29.700 0.183 0.000 1.228 105 E HN 0.327 nan 8.360 nan 0.000 0.424 106 I N 1.465 122.088 120.570 0.088 0.000 2.385 106 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 106 I C 0.063 176.205 176.117 0.042 0.000 0.988 106 I CA -0.822 60.499 61.300 0.035 0.000 1.265 106 I CB 0.794 38.779 38.000 -0.025 0.000 1.388 106 I HN 0.507 nan 8.210 nan 0.000 0.480 107 K N 6.391 126.798 120.400 0.012 0.000 2.296 107 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 107 K C 0.037 176.547 176.600 -0.150 0.000 1.088 107 K CA -0.571 55.726 56.287 0.016 0.000 0.980 107 K CB 0.919 33.469 32.500 0.084 0.000 1.430 107 K HN 0.545 nan 8.250 nan 0.000 0.441 108 R N 0.740 120.961 120.500 -0.465 0.000 2.740 108 R HA 0.668 5.008 4.340 -0.000 0.000 0.223 108 R C -0.360 175.732 176.300 -0.347 0.000 1.362 108 R CA -0.813 55.042 56.100 -0.407 0.000 1.069 108 R CB 0.111 30.140 30.300 -0.451 0.000 1.739 108 R HN 0.269 nan 8.270 nan 0.000 0.533 109 A N 0.477 123.189 122.820 -0.180 0.000 2.322 109 A HA 0.274 4.594 4.320 -0.000 0.000 0.269 109 A C -0.695 176.965 177.584 0.126 0.000 1.094 109 A CA -0.666 51.368 52.037 -0.004 0.000 0.807 109 A CB -0.038 18.970 19.000 0.014 0.000 1.047 109 A HN 0.716 nan 8.150 nan 0.000 0.487 110 D N 0.483 121.039 120.400 0.261 0.000 2.443 110 D HA 0.420 5.060 4.640 -0.000 0.000 0.239 110 D C 0.100 176.566 176.300 0.278 0.000 1.136 110 D CA 1.330 55.559 54.000 0.380 0.000 0.879 110 D CB 0.981 41.966 40.800 0.307 0.000 1.195 110 D HN 0.735 nan 8.370 nan 0.000 0.443 111 A N 0.767 123.780 122.820 0.320 0.000 2.455 111 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 111 A C -0.561 177.094 177.584 0.119 0.000 1.040 111 A CA -0.675 51.479 52.037 0.196 0.000 0.697 111 A CB 1.604 20.708 19.000 0.173 0.000 1.265 111 A HN 0.551 nan 8.150 nan 0.000 0.407 112 A N 2.960 125.816 122.820 0.060 0.000 2.304 112 A HA 0.810 5.130 4.320 -0.000 0.000 0.271 112 A C -2.364 175.213 177.584 -0.011 0.000 1.091 112 A CA -1.446 50.565 52.037 -0.044 0.000 0.812 112 A CB -0.101 18.904 19.000 0.009 0.000 1.056 112 A HN 0.606 nan 8.150 nan 0.000 0.489 113 P HA 0.254 nan 4.420 nan 0.000 0.282 113 P C -0.700 176.610 177.300 0.017 0.000 1.249 113 P CA -0.075 63.026 63.100 0.001 0.000 0.806 113 P CB 1.008 32.556 31.700 -0.255 0.000 0.984 114 T N 2.063 116.662 114.554 0.075 0.000 2.811 114 T HA 0.273 4.623 4.350 -0.000 0.000 0.309 114 T C 0.284 175.027 174.700 0.072 0.000 1.005 114 T CA -0.288 61.849 62.100 0.061 0.000 0.955 114 T CB -0.015 68.898 68.868 0.075 0.000 0.970 114 T HN 0.096 nan 8.240 nan 0.000 0.496 115 V N 4.005 123.936 119.914 0.029 0.000 2.509 115 V HA 0.677 4.797 4.120 -0.000 0.000 0.284 115 V C 0.323 176.436 176.094 0.031 0.000 1.047 115 V CA -0.737 61.579 62.300 0.026 0.000 0.952 115 V CB 1.335 33.130 31.823 -0.047 0.000 0.988 115 V HN 1.000 nan 8.190 nan 0.000 0.469 116 S N 4.672 120.414 115.700 0.071 0.000 2.575 116 S HA 0.739 5.209 4.470 -0.000 0.000 0.278 116 S C -0.989 173.537 174.600 -0.123 0.000 1.139 116 S CA -0.631 57.547 58.200 -0.037 0.000 0.954 116 S CB 1.785 65.017 63.200 0.055 0.000 1.054 116 S HN 0.701 nan 8.310 nan 0.000 0.483 117 I N 2.528 122.917 120.570 -0.301 0.000 2.493 117 I HA 0.736 4.906 4.170 -0.000 0.000 0.298 117 I C -1.851 173.975 176.117 -0.486 0.000 0.998 117 I CA -1.284 59.918 61.300 -0.164 0.000 1.137 117 I CB 1.057 39.103 38.000 0.077 0.000 1.310 117 I HN 0.721 nan 8.210 nan 0.000 0.445 118 F N 6.613 126.563 119.950 0.001 0.000 2.529 118 F HA 0.577 5.104 4.527 -0.000 0.000 0.320 118 F C -2.313 173.321 175.800 -0.276 0.000 1.118 118 F CA -2.349 55.571 58.000 -0.134 0.000 0.915 118 F CB 1.196 40.124 39.000 -0.120 0.000 1.161 118 F HN 0.255 nan 8.300 nan 0.000 0.445 119 P HA 0.235 nan 4.420 nan 0.000 0.274 119 P C -2.587 174.522 177.300 -0.319 0.000 1.256 119 P CA -1.134 61.515 63.100 -0.752 0.000 0.795 119 P CB 0.161 31.321 31.700 -0.900 0.000 1.038 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C -0.274 176.913 177.300 -0.189 0.000 1.218 120 P CA 0.029 62.937 63.100 -0.320 0.000 0.780 120 P CB 0.172 31.531 31.700 -0.569 0.000 0.901 121 S N 0.516 116.134 115.700 -0.136 0.000 2.579 121 S HA 0.015 4.485 4.470 -0.000 0.000 0.275 121 S C 1.492 176.054 174.600 -0.063 0.000 1.345 121 S CA -0.120 58.030 58.200 -0.083 0.000 1.031 121 S CB 0.573 63.732 63.200 -0.067 0.000 0.892 121 S HN 0.415 nan 8.310 nan 0.000 0.529 122 S N 0.786 116.464 115.700 -0.037 0.000 2.442 122 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 122 S C 1.729 176.319 174.600 -0.016 0.000 1.007 122 S CA 1.309 59.499 58.200 -0.016 0.000 0.965 122 S CB -0.601 62.594 63.200 -0.008 0.000 0.773 122 S HN 0.895 nan 8.310 nan 0.000 0.504 123 E N -0.054 120.131 120.200 -0.025 0.000 2.340 123 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 123 E C 2.049 178.632 176.600 -0.028 0.000 0.996 123 E CA 0.281 56.668 56.400 -0.022 0.000 0.869 123 E CB -0.480 29.207 29.700 -0.021 0.000 0.835 123 E HN 0.621 nan 8.360 nan 0.000 0.493 124 Q N 1.285 121.058 119.800 -0.044 0.000 2.172 124 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 124 Q C 2.192 178.166 176.000 -0.044 0.000 0.964 124 Q CA 0.825 56.596 55.803 -0.052 0.000 0.855 124 Q CB 0.005 28.694 28.738 -0.081 0.000 0.918 124 Q HN 0.382 nan 8.270 nan 0.000 0.444 125 L N 0.603 121.803 121.223 -0.038 0.000 2.017 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 125 L C 2.549 179.421 176.870 0.004 0.000 1.073 125 L CA 1.730 56.565 54.840 -0.009 0.000 0.745 125 L CB -0.796 41.273 42.059 0.018 0.000 0.894 125 L HN 0.398 nan 8.230 nan 0.000 0.432 126 T N -4.655 109.899 114.554 0.000 0.000 3.155 126 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 126 T C 1.149 175.848 174.700 -0.002 0.000 1.160 126 T CA 0.756 62.858 62.100 0.003 0.000 1.075 126 T CB -0.146 68.722 68.868 0.001 0.000 0.921 126 T HN 0.130 nan 8.240 nan 0.000 0.533 127 S N 0.027 115.723 115.700 -0.007 0.000 2.741 127 S HA 0.558 5.028 4.470 -0.000 0.000 0.247 127 S C 1.602 176.197 174.600 -0.009 0.000 1.050 127 S CA -0.285 57.910 58.200 -0.010 0.000 1.025 127 S CB 0.257 63.447 63.200 -0.016 0.000 0.897 127 S HN 0.826 nan 8.310 nan 0.000 0.508 128 G N 1.153 109.952 108.800 -0.002 0.000 2.328 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 128 G C 0.367 175.266 174.900 -0.001 0.000 1.014 128 G CA 0.007 45.108 45.100 0.002 0.000 0.620 128 G HN 0.896 nan 8.290 nan 0.000 0.530 129 G N -0.916 107.873 108.800 -0.019 0.000 2.568 129 G HA2 0.887 4.847 3.960 -0.000 0.000 0.313 129 G HA3 0.887 4.847 3.960 -0.000 0.000 0.313 129 G C -0.601 174.255 174.900 -0.073 0.000 1.227 129 G CA 0.062 45.141 45.100 -0.035 0.000 0.979 129 G HN 1.666 nan 8.290 nan 0.000 0.486 130 A N 0.019 122.771 122.820 -0.113 0.000 2.429 130 A HA 0.744 5.064 4.320 -0.000 0.000 0.289 130 A C -0.509 176.919 177.584 -0.261 0.000 1.043 130 A CA -0.450 51.438 52.037 -0.249 0.000 0.722 130 A CB 1.508 20.290 19.000 -0.363 0.000 1.243 130 A HN 0.809 nan 8.150 nan 0.000 0.415 131 S N 0.767 116.304 115.700 -0.271 0.000 2.502 131 S HA 0.615 5.085 4.470 -0.000 0.000 0.304 131 S C -0.541 173.917 174.600 -0.237 0.000 1.097 131 S CA -0.510 57.554 58.200 -0.227 0.000 1.045 131 S CB 1.656 64.758 63.200 -0.163 0.000 1.019 131 S HN 0.698 nan 8.310 nan 0.000 0.481 132 V N 3.962 123.751 119.914 -0.209 0.000 2.357 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 132 V C -0.176 175.929 176.094 0.018 0.000 1.018 132 V CA -0.573 61.695 62.300 -0.054 0.000 0.841 132 V CB 1.264 33.128 31.823 0.069 0.000 0.991 132 V HN 0.680 nan 8.190 nan 0.000 0.437 133 V N 3.802 123.760 119.914 0.074 0.000 2.713 133 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 133 V C -0.123 176.059 176.094 0.147 0.000 1.052 133 V CA -0.453 61.853 62.300 0.011 0.000 0.967 133 V CB 1.883 33.536 31.823 -0.283 0.000 1.019 133 V HN 0.978 nan 8.190 nan 0.000 0.459 134 c N 5.032 123.646 118.600 0.024 0.000 2.607 134 c HA 0.684 5.253 4.570 -0.000 0.000 0.350 134 c C -1.125 172.913 174.090 -0.087 0.000 1.101 134 c CA -0.735 55.612 56.329 0.031 0.000 1.282 134 c CB 0.086 42.623 42.510 0.045 0.000 1.825 134 c HN 0.656 nan 8.230 nan 0.000 0.460 135 F N 5.427 125.514 119.950 0.229 0.000 2.421 135 F HA 0.717 5.244 4.527 -0.000 0.000 0.337 135 F C 0.006 175.849 175.800 0.072 0.000 1.105 135 F CA -0.969 57.114 58.000 0.140 0.000 1.049 135 F CB 1.355 40.464 39.000 0.181 0.000 1.139 135 F HN 0.273 nan 8.300 nan 0.000 0.479 136 L N 4.573 125.943 121.223 0.246 0.000 2.384 136 L HA 0.375 4.715 4.340 -0.000 0.000 0.261 136 L C -0.535 176.512 176.870 0.295 0.000 1.024 136 L CA -0.367 54.547 54.840 0.124 0.000 0.899 136 L CB 0.335 42.325 42.059 -0.116 0.000 1.243 136 L HN 0.438 nan 8.230 nan 0.000 0.449 137 N N 2.208 121.060 118.700 0.254 0.000 2.473 137 N HA 0.277 5.017 4.740 -0.000 0.000 0.291 137 N C -0.301 175.357 175.510 0.246 0.000 1.083 137 N CA -0.671 52.516 53.050 0.229 0.000 0.951 137 N CB 1.055 39.609 38.487 0.112 0.000 1.164 137 N HN 0.395 nan 8.380 nan 0.000 0.480 138 N N 0.184 118.976 118.700 0.152 0.000 2.607 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.285 138 N C -1.198 174.406 175.510 0.156 0.000 1.151 138 N CA 0.762 53.854 53.050 0.071 0.000 0.749 138 N CB -1.393 37.123 38.487 0.048 0.000 0.923 138 N HN 0.474 nan 8.380 nan 0.000 0.552 139 F N -1.429 118.586 119.950 0.108 0.000 2.691 139 F HA 0.889 5.416 4.527 -0.000 0.000 0.334 139 F C -0.548 175.427 175.800 0.292 0.000 1.107 139 F CA -1.517 56.523 58.000 0.066 0.000 0.991 139 F CB 1.403 40.308 39.000 -0.158 0.000 1.400 139 F HN 0.068 nan 8.300 nan 0.000 0.503 140 Y N 1.064 121.571 120.300 0.345 0.000 2.465 140 Y HA 0.430 4.980 4.550 -0.000 0.000 0.323 140 Y C -3.010 173.231 175.900 0.569 0.000 1.191 140 Y CA -1.814 56.527 58.100 0.401 0.000 1.082 140 Y CB 2.166 40.759 38.460 0.222 0.000 1.334 140 Y HN 0.541 nan 8.280 nan 0.000 0.449 141 P HA 0.116 nan 4.420 nan 0.000 0.286 141 P C -0.060 177.212 177.300 -0.048 0.000 1.293 141 P CA -0.045 62.587 63.100 -0.779 0.000 0.770 141 P CB 1.295 32.634 31.700 -0.603 0.000 1.206 142 K N -0.319 119.879 120.400 -0.335 0.000 2.057 142 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 142 K C 0.448 177.129 176.600 0.135 0.000 1.049 142 K CA 1.110 57.189 56.287 -0.347 0.000 0.931 142 K CB -0.701 31.188 32.500 -1.019 0.000 0.714 142 K HN 0.428 nan 8.250 nan 0.000 0.440 143 D N 0.460 120.849 120.400 -0.018 0.000 2.493 143 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 143 D C -0.685 175.719 176.300 0.173 0.000 1.142 143 D CA 0.705 54.719 54.000 0.023 0.000 0.872 143 D CB 0.349 41.100 40.800 -0.082 0.000 1.173 143 D HN 0.210 nan 8.370 nan 0.000 0.467 144 I N 2.775 123.489 120.570 0.240 0.000 2.800 144 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 144 I C -1.772 174.452 176.117 0.177 0.000 1.538 144 I CA -0.796 60.616 61.300 0.186 0.000 1.010 144 I CB 1.543 39.605 38.000 0.104 0.000 1.381 144 I HN 0.340 nan 8.210 nan 0.000 0.462 145 N N 4.968 123.710 118.700 0.070 0.000 2.384 145 N HA 0.675 5.414 4.740 -0.000 0.000 0.301 145 N C -1.474 174.034 175.510 -0.003 0.000 1.133 145 N CA -0.418 52.670 53.050 0.063 0.000 0.853 145 N CB 2.797 41.305 38.487 0.035 0.000 1.241 145 N HN 0.232 nan 8.380 nan 0.000 0.502 146 V N 1.310 121.230 119.914 0.010 0.000 2.531 146 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 146 V C -0.084 175.973 176.094 -0.062 0.000 1.034 146 V CA -0.762 61.490 62.300 -0.081 0.000 0.865 146 V CB 2.070 33.856 31.823 -0.063 0.000 0.995 146 V HN 0.508 nan 8.190 nan 0.000 0.424 147 K N 2.894 123.184 120.400 -0.183 0.000 2.207 147 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 147 K C -1.851 174.591 176.600 -0.264 0.000 0.941 147 K CA -0.558 55.665 56.287 -0.107 0.000 0.825 147 K CB 1.645 34.094 32.500 -0.086 0.000 1.119 147 K HN 0.637 nan 8.250 nan 0.000 0.430 148 W N 3.020 124.308 121.300 -0.020 0.000 2.538 148 W HA 0.388 5.048 4.660 -0.000 0.000 0.322 148 W C -0.578 175.909 176.519 -0.055 0.000 1.028 148 W CA -0.617 56.714 57.345 -0.024 0.000 1.228 148 W CB 1.574 31.033 29.460 -0.002 0.000 1.356 148 W HN 0.216 nan 8.180 nan 0.000 0.452 149 K N 4.251 124.720 120.400 0.116 0.000 2.323 149 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 149 K C -0.720 175.823 176.600 -0.096 0.000 0.947 149 K CA -0.747 55.536 56.287 -0.008 0.000 0.819 149 K CB 1.869 34.330 32.500 -0.066 0.000 1.109 149 K HN 0.378 nan 8.250 nan 0.000 0.429 150 I N 3.418 123.867 120.570 -0.202 0.000 2.359 150 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 150 I C -0.395 175.455 176.117 -0.444 0.000 1.018 150 I CA -0.261 60.760 61.300 -0.465 0.000 1.173 150 I CB 1.130 38.822 38.000 -0.512 0.000 1.326 150 I HN 0.697 nan 8.210 nan 0.000 0.462 151 D N 5.398 125.555 120.400 -0.406 0.000 2.837 151 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 151 D C 1.096 177.297 176.300 -0.165 0.000 1.152 151 D CA 1.601 55.455 54.000 -0.243 0.000 0.736 151 D CB -0.759 39.937 40.800 -0.173 0.000 1.084 151 D HN 1.112 nan 8.370 nan 0.000 0.429 152 G N -1.032 107.673 108.800 -0.158 0.000 2.308 152 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 152 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 152 G C 0.341 175.185 174.900 -0.093 0.000 1.032 152 G CA 0.623 45.659 45.100 -0.106 0.000 0.623 152 G HN 0.878 nan 8.290 nan 0.000 0.506 153 S N 0.887 116.519 115.700 -0.113 0.000 2.565 153 S HA 0.517 4.986 4.470 -0.000 0.000 0.274 153 S C 0.251 174.811 174.600 -0.067 0.000 1.309 153 S CA 0.538 58.687 58.200 -0.085 0.000 1.043 153 S CB 1.363 64.506 63.200 -0.095 0.000 0.939 153 S HN 0.750 nan 8.310 nan 0.000 0.504 154 E N 2.471 122.653 120.200 -0.030 0.000 2.344 154 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 154 E C -0.438 176.174 176.600 0.019 0.000 1.021 154 E CA -0.140 56.266 56.400 0.009 0.000 0.887 154 E CB 0.553 30.262 29.700 0.016 0.000 0.997 154 E HN 0.447 nan 8.360 nan 0.000 0.429 155 R N 3.193 123.732 120.500 0.065 0.000 2.363 155 R HA 0.150 4.490 4.340 -0.000 0.000 0.297 155 R C -0.286 176.059 176.300 0.075 0.000 1.208 155 R CA -0.097 56.030 56.100 0.046 0.000 1.121 155 R CB 0.200 30.513 30.300 0.022 0.000 1.124 155 R HN 0.747 nan 8.270 nan 0.000 0.561 156 Q N 1.462 121.296 119.800 0.057 0.000 2.280 156 Q HA 0.206 4.546 4.340 -0.000 0.000 0.201 156 Q C -0.615 175.403 176.000 0.030 0.000 0.890 156 Q CA -0.091 55.752 55.803 0.067 0.000 0.947 156 Q CB 0.374 29.151 28.738 0.065 0.000 1.081 156 Q HN 0.326 nan 8.270 nan 0.000 0.502 157 N N 1.084 119.786 118.700 0.004 0.000 2.424 157 N HA 0.341 5.081 4.740 -0.000 0.000 0.271 157 N C 0.046 175.532 175.510 -0.041 0.000 0.985 157 N CA 0.290 53.335 53.050 -0.009 0.000 0.921 157 N CB 1.638 40.123 38.487 -0.003 0.000 1.149 157 N HN 0.379 nan 8.380 nan 0.000 0.492 158 G N 0.489 109.262 108.800 -0.045 0.000 2.140 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.211 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.211 158 G C -0.548 174.270 174.900 -0.137 0.000 1.013 158 G CA -0.370 44.684 45.100 -0.078 0.000 0.705 158 G HN 0.448 nan 8.290 nan 0.000 0.508 159 V N 0.967 120.817 119.914 -0.108 0.000 2.459 159 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 159 V C 0.443 176.524 176.094 -0.021 0.000 1.029 159 V CA -0.740 61.481 62.300 -0.133 0.000 0.874 159 V CB 1.908 33.677 31.823 -0.089 0.000 0.985 159 V HN 0.308 nan 8.190 nan 0.000 0.438 160 L N 4.850 126.065 121.223 -0.014 0.000 2.365 160 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 160 L C -0.654 176.263 176.870 0.078 0.000 1.000 160 L CA -0.561 54.306 54.840 0.046 0.000 0.819 160 L CB 2.207 44.282 42.059 0.027 0.000 1.284 160 L HN 0.589 nan 8.230 nan 0.000 0.418 161 N N 1.219 119.997 118.700 0.131 0.000 2.238 161 N HA 0.491 5.231 4.740 -0.000 0.000 0.302 161 N C -1.353 174.264 175.510 0.179 0.000 1.072 161 N CA -0.474 52.627 53.050 0.086 0.000 0.792 161 N CB 2.407 40.941 38.487 0.079 0.000 1.425 161 N HN 0.375 nan 8.380 nan 0.000 0.478 162 S N 0.952 116.677 115.700 0.042 0.000 2.619 162 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 162 S C -1.505 173.207 174.600 0.187 0.000 1.150 162 S CA -0.722 57.627 58.200 0.248 0.000 0.978 162 S CB 0.713 64.023 63.200 0.183 0.000 1.041 162 S HN 0.389 nan 8.310 nan 0.000 0.485 163 W N 3.674 125.067 121.300 0.155 0.000 2.469 163 W HA 0.312 4.972 4.660 -0.000 0.000 0.320 163 W C 0.797 177.418 176.519 0.171 0.000 1.086 163 W CA -0.837 56.621 57.345 0.188 0.000 1.211 163 W CB 1.697 31.257 29.460 0.167 0.000 1.298 163 W HN 0.708 nan 8.180 nan 0.000 0.525 164 T N -0.964 113.804 114.554 0.357 0.000 2.788 164 T HA 0.134 4.484 4.350 -0.000 0.000 0.280 164 T C 0.144 175.007 174.700 0.273 0.000 0.984 164 T CA -0.724 61.516 62.100 0.233 0.000 0.972 164 T CB 1.262 70.205 68.868 0.125 0.000 1.039 164 T HN 0.230 nan 8.240 nan 0.000 0.530 165 D N 0.546 121.043 120.400 0.161 0.000 2.358 165 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 165 D C 0.455 176.746 176.300 -0.014 0.000 1.163 165 D CA -0.216 53.863 54.000 0.132 0.000 0.945 165 D CB 0.609 41.459 40.800 0.083 0.000 1.152 165 D HN 0.526 nan 8.370 nan 0.000 0.451 166 Q N 0.614 120.315 119.800 -0.165 0.000 2.349 166 Q HA -0.051 4.289 4.340 -0.000 0.000 0.287 166 Q C -0.555 175.315 176.000 -0.217 0.000 1.044 166 Q CA 0.423 55.947 55.803 -0.465 0.000 0.918 166 Q CB 0.528 29.030 28.738 -0.393 0.000 1.242 166 Q HN 0.325 nan 8.270 nan 0.000 0.405 167 D N -0.051 120.216 120.400 -0.222 0.000 2.390 167 D HA -0.012 4.628 4.640 -0.000 0.000 0.249 167 D C 0.492 176.740 176.300 -0.087 0.000 1.144 167 D CA 0.070 54.000 54.000 -0.118 0.000 0.880 167 D CB 0.787 41.522 40.800 -0.108 0.000 1.182 167 D HN 0.453 nan 8.370 nan 0.000 0.451 168 S N 3.017 118.691 115.700 -0.045 0.000 2.660 168 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 168 S C 1.071 175.660 174.600 -0.017 0.000 0.963 168 S CA 0.114 58.303 58.200 -0.019 0.000 0.932 168 S CB 0.143 63.346 63.200 0.005 0.000 0.775 168 S HN 0.369 nan 8.310 nan 0.000 0.531 169 K N 1.516 121.897 120.400 -0.032 0.000 2.353 169 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 169 K C 0.921 177.497 176.600 -0.039 0.000 1.191 169 K CA 1.283 57.554 56.287 -0.027 0.000 0.897 169 K CB -0.372 32.115 32.500 -0.022 0.000 1.283 169 K HN 0.527 nan 8.250 nan 0.000 0.477 170 D N -0.289 120.080 120.400 -0.052 0.000 2.369 170 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 170 D C -0.151 176.091 176.300 -0.096 0.000 1.077 170 D CA 0.071 54.035 54.000 -0.060 0.000 0.842 170 D CB 0.383 41.157 40.800 -0.044 0.000 0.947 170 D HN -0.108 nan 8.370 nan 0.000 0.509 171 S N -0.531 115.099 115.700 -0.116 0.000 3.587 171 S HA -0.163 4.307 4.470 -0.000 0.000 0.337 171 S C 0.454 174.934 174.600 -0.200 0.000 1.119 171 S CA 0.972 59.071 58.200 -0.168 0.000 0.976 171 S CB -2.400 60.695 63.200 -0.174 0.000 0.922 171 S HN 0.850 nan 8.310 nan 0.000 0.503 172 T N -1.718 112.728 114.554 -0.180 0.000 2.922 172 T HA 0.787 5.137 4.350 -0.000 0.000 0.281 172 T C -0.358 174.128 174.700 -0.357 0.000 1.005 172 T CA -0.681 61.335 62.100 -0.141 0.000 0.982 172 T CB 1.108 69.934 68.868 -0.069 0.000 1.158 172 T HN 0.157 nan 8.240 nan 0.000 0.566 173 Y N -0.744 119.361 120.300 -0.325 0.000 2.549 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 173 Y C 0.473 175.999 175.900 -0.623 0.000 1.053 173 Y CA -0.734 57.121 58.100 -0.409 0.000 1.105 173 Y CB 2.686 40.900 38.460 -0.410 0.000 1.258 173 Y HN 0.752 nan 8.280 nan 0.000 0.478 174 S N 2.761 118.450 115.700 -0.018 0.000 2.570 174 S HA 0.683 5.153 4.470 -0.000 0.000 0.286 174 S C -1.345 173.378 174.600 0.205 0.000 1.099 174 S CA -0.856 57.431 58.200 0.145 0.000 0.913 174 S CB 1.838 65.087 63.200 0.082 0.000 1.085 174 S HN 0.612 nan 8.310 nan 0.000 0.480 175 M N 2.101 121.826 119.600 0.209 0.000 2.433 175 M HA 0.501 4.981 4.480 -0.000 0.000 0.290 175 M C -1.593 174.726 176.300 0.032 0.000 1.173 175 M CA -0.376 54.849 55.300 -0.125 0.000 0.905 175 M CB 2.182 34.434 32.600 -0.580 0.000 1.692 175 M HN 0.659 nan 8.290 nan 0.000 0.462 176 S N 1.840 117.550 115.700 0.017 0.000 2.473 176 S HA 0.628 5.098 4.470 -0.000 0.000 0.307 176 S C -1.216 173.398 174.600 0.023 0.000 1.094 176 S CA -0.355 57.940 58.200 0.158 0.000 1.070 176 S CB 1.537 64.905 63.200 0.280 0.000 1.019 176 S HN 0.685 nan 8.310 nan 0.000 0.480 177 S N 3.132 118.870 115.700 0.065 0.000 2.519 177 S HA 0.666 5.136 4.470 -0.000 0.000 0.309 177 S C -1.018 173.703 174.600 0.202 0.000 1.100 177 S CA -0.419 57.888 58.200 0.178 0.000 1.059 177 S CB 0.989 64.396 63.200 0.345 0.000 1.008 177 S HN 0.743 nan 8.310 nan 0.000 0.478 178 T N 5.327 119.907 114.554 0.043 0.000 2.815 178 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 178 T C -0.855 173.648 174.700 -0.328 0.000 1.000 178 T CA -0.421 61.609 62.100 -0.117 0.000 0.958 178 T CB 0.921 69.736 68.868 -0.089 0.000 0.944 178 T HN 0.514 nan 8.240 nan 0.000 0.442 179 L N 4.311 125.141 121.223 -0.655 0.000 2.259 179 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 179 L C -0.100 176.530 176.870 -0.401 0.000 1.051 179 L CA 0.245 54.622 54.840 -0.772 0.000 0.824 179 L CB 0.401 41.602 42.059 -1.430 0.000 1.206 179 L HN 0.509 nan 8.230 nan 0.000 0.429 180 T N 6.335 120.735 114.554 -0.256 0.000 2.875 180 T HA 0.736 5.086 4.350 -0.000 0.000 0.284 180 T C -0.204 174.432 174.700 -0.106 0.000 0.995 180 T CA -0.231 61.771 62.100 -0.163 0.000 1.060 180 T CB 0.939 69.738 68.868 -0.115 0.000 0.967 180 T HN 0.528 nan 8.240 nan 0.000 0.476 181 L N 1.177 122.357 121.223 -0.071 0.000 2.510 181 L HA 0.600 4.940 4.340 -0.000 0.000 0.252 181 L C 0.405 177.279 176.870 0.007 0.000 1.091 181 L CA -1.383 53.457 54.840 -0.000 0.000 0.888 181 L CB 2.090 44.197 42.059 0.080 0.000 1.507 181 L HN 0.628 nan 8.230 nan 0.000 0.407 182 T N -3.410 111.173 114.554 0.048 0.000 2.874 182 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 182 T C 0.669 175.424 174.700 0.091 0.000 0.994 182 T CA -0.654 61.474 62.100 0.046 0.000 1.015 182 T CB 1.857 70.752 68.868 0.045 0.000 1.028 182 T HN 0.690 nan 8.240 nan 0.000 0.523 183 K N 0.190 120.637 120.400 0.079 0.000 2.026 183 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 183 K C 1.431 178.127 176.600 0.159 0.000 1.048 183 K CA 1.708 58.075 56.287 0.132 0.000 0.929 183 K CB -0.327 32.225 32.500 0.087 0.000 0.713 183 K HN 0.583 nan 8.250 nan 0.000 0.439 184 D N 0.626 121.084 120.400 0.096 0.000 2.123 184 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 184 D C 1.790 178.135 176.300 0.075 0.000 0.992 184 D CA 1.261 55.302 54.000 0.068 0.000 0.833 184 D CB -0.065 40.759 40.800 0.041 0.000 0.954 184 D HN 0.470 nan 8.370 nan 0.000 0.455 185 E N -0.796 119.474 120.200 0.116 0.000 2.107 185 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 185 E C 2.096 178.843 176.600 0.245 0.000 0.982 185 E CA 0.381 56.870 56.400 0.148 0.000 0.809 185 E CB -0.172 29.637 29.700 0.181 0.000 0.756 185 E HN 0.257 nan 8.360 nan 0.000 0.459 186 Y N 1.927 122.322 120.300 0.159 0.000 2.114 186 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 186 Y C 1.811 177.837 175.900 0.210 0.000 1.165 186 Y CA 2.262 60.493 58.100 0.217 0.000 1.148 186 Y CB -0.261 38.246 38.460 0.078 0.000 0.972 186 Y HN 0.093 nan 8.280 nan 0.000 0.504 187 E N -0.337 119.847 120.200 -0.026 0.000 2.204 187 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 187 E C 2.092 178.611 176.600 -0.136 0.000 0.990 187 E CA 1.009 57.331 56.400 -0.130 0.000 0.821 187 E CB -0.113 29.573 29.700 -0.024 0.000 0.750 187 E HN 0.505 nan 8.360 nan 0.000 0.477 188 R N -0.099 120.309 120.500 -0.153 0.000 2.285 188 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 188 R C 0.544 176.526 176.300 -0.529 0.000 1.068 188 R CA 0.628 56.526 56.100 -0.336 0.000 1.004 188 R CB 0.005 30.042 30.300 -0.439 0.000 0.873 188 R HN 0.183 nan 8.270 nan 0.000 0.467 189 H N -1.576 117.475 119.070 -0.032 0.000 2.834 189 H HA 0.259 4.815 4.556 -0.000 0.000 0.369 189 H C 0.042 175.343 175.328 -0.046 0.000 1.174 189 H CA -0.810 55.194 56.048 -0.073 0.000 1.165 189 H CB 1.849 31.516 29.762 -0.157 0.000 1.820 189 H HN -0.129 nan 8.280 nan 0.000 0.558 190 N N -0.362 118.367 118.700 0.048 0.000 2.607 190 N HA -0.045 4.695 4.740 -0.000 0.000 0.207 190 N C 0.212 175.748 175.510 0.043 0.000 1.040 190 N CA 0.245 53.328 53.050 0.056 0.000 0.947 190 N CB 0.417 38.916 38.487 0.019 0.000 1.293 190 N HN 0.288 nan 8.380 nan 0.000 0.446 191 S N -0.178 115.433 115.700 -0.149 0.000 2.475 191 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 191 S C -1.542 172.735 174.600 -0.538 0.000 1.198 191 S CA -0.432 57.633 58.200 -0.225 0.000 1.063 191 S CB -0.096 63.007 63.200 -0.161 0.000 0.972 191 S HN 0.155 nan 8.310 nan 0.000 0.486 192 Y N 2.585 122.596 120.300 -0.482 0.000 2.326 192 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 192 Y C 0.639 176.361 175.900 -0.297 0.000 0.962 192 Y CA -0.699 57.153 58.100 -0.412 0.000 1.167 192 Y CB 1.882 39.940 38.460 -0.670 0.000 1.148 192 Y HN 0.478 nan 8.280 nan 0.000 0.463 193 T N 2.305 116.824 114.554 -0.058 0.000 2.888 193 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 193 T C -1.126 173.432 174.700 -0.237 0.000 1.017 193 T CA -0.582 61.451 62.100 -0.112 0.000 1.022 193 T CB 1.398 70.192 68.868 -0.124 0.000 1.013 193 T HN 0.722 nan 8.240 nan 0.000 0.465 194 c N 3.314 121.690 118.600 -0.374 0.000 2.383 194 c HA 0.525 5.095 4.570 -0.000 0.000 0.330 194 c C -0.601 173.232 174.090 -0.429 0.000 1.168 194 c CA -0.512 55.392 56.329 -0.708 0.000 1.374 194 c CB -0.580 41.488 42.510 -0.737 0.000 2.014 194 c HN 0.950 nan 8.230 nan 0.000 0.439 195 E N 3.862 123.820 120.200 -0.404 0.000 2.129 195 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 195 E C -0.481 175.989 176.600 -0.217 0.000 0.900 195 E CA -0.172 56.082 56.400 -0.243 0.000 0.755 195 E CB 1.754 31.351 29.700 -0.173 0.000 1.117 195 E HN 0.806 nan 8.360 nan 0.000 0.410 196 A N 2.983 125.697 122.820 -0.176 0.000 2.273 196 A HA 0.347 4.667 4.320 -0.000 0.000 0.320 196 A C 0.094 177.625 177.584 -0.089 0.000 1.358 196 A CA -0.721 51.225 52.037 -0.152 0.000 0.910 196 A CB 0.228 19.116 19.000 -0.186 0.000 1.159 196 A HN 0.533 nan 8.150 nan 0.000 0.526 197 T N 0.503 115.023 114.554 -0.057 0.000 2.799 197 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 197 T C -0.408 174.315 174.700 0.037 0.000 0.973 197 T CA -0.410 61.682 62.100 -0.014 0.000 1.035 197 T CB 0.842 69.698 68.868 -0.021 0.000 0.932 197 T HN 0.692 nan 8.240 nan 0.000 0.469 198 H N 1.924 120.958 119.070 -0.060 0.000 2.930 198 H HA 0.315 4.871 4.556 -0.000 0.000 0.371 198 H C 0.841 176.167 175.328 -0.003 0.000 1.169 198 H CA -0.739 55.283 56.048 -0.042 0.000 1.157 198 H CB 2.353 32.071 29.762 -0.073 0.000 1.789 198 H HN 0.823 nan 8.280 nan 0.000 0.547 199 K N 1.275 121.446 120.400 -0.382 0.000 2.127 199 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 199 K C 1.140 177.761 176.600 0.035 0.000 1.050 199 K CA 2.572 58.749 56.287 -0.184 0.000 0.929 199 K CB -0.316 32.011 32.500 -0.289 0.000 0.715 199 K HN 0.663 nan 8.250 nan 0.000 0.457 200 T N -1.722 112.980 114.554 0.246 0.000 3.228 200 T HA 0.020 4.370 4.350 -0.000 0.000 0.261 200 T C 0.496 175.277 174.700 0.134 0.000 1.171 200 T CA 0.421 62.657 62.100 0.226 0.000 1.056 200 T CB -0.140 68.906 68.868 0.297 0.000 0.938 200 T HN 0.189 nan 8.240 nan 0.000 0.539 201 S N -0.512 115.248 115.700 0.099 0.000 2.558 201 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 201 S C 0.821 175.441 174.600 0.033 0.000 1.143 201 S CA -0.035 58.200 58.200 0.058 0.000 0.865 201 S CB 1.175 64.407 63.200 0.054 0.000 1.102 201 S HN 0.368 nan 8.310 nan 0.000 0.454 202 T N 0.563 115.129 114.554 0.019 0.000 2.976 202 T HA 0.244 4.594 4.350 -0.000 0.000 0.257 202 T C 0.758 175.459 174.700 0.002 0.000 1.051 202 T CA 0.505 62.609 62.100 0.007 0.000 1.141 202 T CB -0.328 68.543 68.868 0.005 0.000 0.881 202 T HN 0.456 nan 8.240 nan 0.000 0.461 203 S N 3.404 119.105 115.700 0.002 0.000 2.565 203 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 203 S C -2.570 172.024 174.600 -0.011 0.000 1.309 203 S CA -1.013 57.183 58.200 -0.006 0.000 1.043 203 S CB 0.985 64.181 63.200 -0.006 0.000 0.939 203 S HN 0.285 nan 8.310 nan 0.000 0.504 204 P HA 0.305 nan 4.420 nan 0.000 0.279 204 P C -0.735 176.538 177.300 -0.046 0.000 1.239 204 P CA -0.355 62.722 63.100 -0.039 0.000 0.789 204 P CB 0.357 32.026 31.700 -0.052 0.000 0.933 205 I N 2.714 123.250 120.570 -0.057 0.000 2.396 205 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 205 I C -0.147 175.919 176.117 -0.086 0.000 1.056 205 I CA -0.315 60.948 61.300 -0.061 0.000 1.365 205 I CB 0.640 38.602 38.000 -0.064 0.000 1.407 205 I HN -0.024 nan 8.210 nan 0.000 0.509 206 V N 6.896 126.765 119.914 -0.076 0.000 2.448 206 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 206 V C -0.178 175.866 176.094 -0.083 0.000 1.025 206 V CA -0.706 61.538 62.300 -0.094 0.000 0.859 206 V CB 1.610 33.386 31.823 -0.080 0.000 0.988 206 V HN 0.548 nan 8.190 nan 0.000 0.431 207 K N 2.821 123.159 120.400 -0.104 0.000 2.378 207 K HA 0.849 5.169 4.320 -0.000 0.000 0.252 207 K C -0.439 176.125 176.600 -0.060 0.000 0.931 207 K CA -0.310 55.933 56.287 -0.073 0.000 0.794 207 K CB 2.235 34.687 32.500 -0.080 0.000 1.181 207 K HN 0.962 nan 8.250 nan 0.000 0.425 208 S N 0.852 116.550 115.700 -0.003 0.000 2.688 208 S HA 0.851 5.321 4.470 -0.000 0.000 0.275 208 S C -1.384 173.308 174.600 0.153 0.000 1.175 208 S CA -0.987 57.225 58.200 0.021 0.000 0.818 208 S CB 0.950 64.117 63.200 -0.054 0.000 1.157 208 S HN 0.490 nan 8.310 nan 0.000 0.482 209 F N -0.894 119.115 119.950 0.098 0.000 2.654 209 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 209 F C -1.299 174.593 175.800 0.155 0.000 1.108 209 F CA -1.040 57.019 58.000 0.098 0.000 0.957 209 F CB 1.181 40.230 39.000 0.083 0.000 1.309 209 F HN 0.636 nan 8.300 nan 0.000 0.446 210 N N 2.161 121.075 118.700 0.357 0.000 2.678 210 N HA 0.242 4.982 4.740 -0.000 0.000 0.231 210 N C -0.770 174.947 175.510 0.344 0.000 1.038 210 N CA -0.721 52.475 53.050 0.243 0.000 0.932 210 N CB 0.626 39.194 38.487 0.135 0.000 1.176 210 N HN 0.632 nan 8.380 nan 0.000 0.511 211 R N 3.481 124.244 120.500 0.439 0.000 2.504 211 R HA -0.087 4.253 4.340 -0.000 0.000 0.291 211 R C 0.087 176.483 176.300 0.161 0.000 0.974 211 R CA 0.397 56.703 56.100 0.343 0.000 1.077 211 R CB -0.086 30.334 30.300 0.199 0.000 0.926 211 R HN 0.889 nan 8.270 nan 0.000 0.407 212 N N 0.000 118.772 118.700 0.120 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.092 53.050 0.070 0.000 0.885 212 N CB 0.000 38.512 38.487 0.042 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667