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 3ndy_1_C DATA FIRST_RESID 8 DATA SEQUENCE TGVRDVPAQQ IVNEMKVGWN LGNTMDAIGG ETNWGNPMTT HAMINKIKEA DATA SEQUENCE GFNTLRLPVT WDGHMGAAPE YTIDQTWMKR VEEIANYAFD NDMYVIINLH DATA SEQUENCE HENEWLKPFY ANEAQVKAQL TKVWTQIANN FKKYGDHLIF ETMNEPRPVG DATA SEQUENCE ASLQWTGGSY ENREVVNRYN LTAVNAIRAT GGNNATRYIM VPTLAASAMS DATA SEQUENCE TTINDLVIPN NDSKVIVSLH MYSPYFFAMD INGTSSWGSD YDKSSLDSEF DATA SEQUENCE DAVYNKFVKN GRAVVIGEMG SINKNNTAAR VTHAEYYAKS AKARGLTPIW DATA SEQUENCE WDNGYSVAGK AETFGIFNRS NLTWDAPEVM KAFIKGIGGS S 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.665 174.700 -0.059 0.000 1.109 8 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 8 T CB 0.000 68.809 68.868 -0.099 0.000 0.612 9 G N 0.035 108.815 108.800 -0.034 0.000 2.753 9 G HA2 0.623 4.584 3.960 0.002 0.000 0.285 9 G HA3 0.623 4.584 3.960 0.002 0.000 0.285 9 G C -1.204 173.710 174.900 0.023 0.000 1.344 9 G CA -0.328 44.766 45.100 -0.010 0.000 1.050 9 G HN 0.771 nan 8.290 nan 0.000 0.532 10 V N 1.007 120.943 119.914 0.036 0.000 2.326 10 V HA 0.362 4.483 4.120 0.002 0.000 0.281 10 V C 0.326 176.474 176.094 0.091 0.000 1.015 10 V CA -0.624 61.721 62.300 0.076 0.000 0.823 10 V CB 0.814 32.660 31.823 0.039 0.000 1.009 10 V HN 0.621 nan 8.190 nan 0.000 0.436 11 R N 2.213 122.799 120.500 0.144 0.000 2.679 11 R HA 0.243 4.584 4.340 0.002 0.000 0.269 11 R C -0.155 176.247 176.300 0.170 0.000 1.076 11 R CA -0.419 55.761 56.100 0.134 0.000 1.160 11 R CB 0.604 30.985 30.300 0.134 0.000 1.054 11 R HN 0.624 nan 8.270 nan 0.000 0.507 12 D N 2.572 123.041 120.400 0.116 0.000 2.499 12 D HA 0.212 4.853 4.640 0.002 0.000 0.225 12 D C -0.943 175.436 176.300 0.133 0.000 1.124 12 D CA -0.423 53.645 54.000 0.113 0.000 0.938 12 D CB 0.410 41.239 40.800 0.048 0.000 1.014 12 D HN 0.293 nan 8.370 nan 0.000 0.517 13 V N 1.007 121.048 119.914 0.212 0.000 3.126 13 V HA 0.782 4.904 4.120 0.002 0.000 0.314 13 V C -2.608 173.578 176.094 0.154 0.000 1.138 13 V CA -2.490 59.890 62.300 0.133 0.000 1.034 13 V CB 1.360 33.227 31.823 0.074 0.000 1.075 13 V HN 0.134 nan 8.190 nan 0.000 0.442 14 P HA 0.236 nan 4.420 nan 0.000 0.265 14 P C 0.804 178.130 177.300 0.043 0.000 1.193 14 P CA 0.643 63.784 63.100 0.069 0.000 0.765 14 P CB 0.931 32.647 31.700 0.026 0.000 0.823 15 A N 3.303 126.187 122.820 0.106 0.000 1.986 15 A HA -0.289 4.032 4.320 0.002 0.000 0.220 15 A C 2.151 179.678 177.584 -0.095 0.000 1.171 15 A CA 1.947 53.998 52.037 0.023 0.000 0.640 15 A CB -1.062 18.011 19.000 0.121 0.000 0.811 15 A HN 0.551 nan 8.150 nan 0.000 0.451 16 Q N -0.263 119.506 119.800 -0.051 0.000 2.124 16 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 16 Q C 2.124 178.064 176.000 -0.100 0.000 0.977 16 Q CA 2.252 58.015 55.803 -0.066 0.000 0.850 16 Q CB -0.397 28.323 28.738 -0.031 0.000 0.901 16 Q HN 0.790 nan 8.270 nan 0.000 0.429 17 Q N -0.724 119.019 119.800 -0.096 0.000 2.079 17 Q HA -0.138 4.203 4.340 0.002 0.000 0.200 17 Q C 1.766 177.658 176.000 -0.181 0.000 0.974 17 Q CA 1.347 57.088 55.803 -0.103 0.000 0.840 17 Q CB -0.061 28.641 28.738 -0.061 0.000 0.898 17 Q HN 0.437 nan 8.270 nan 0.000 0.430 18 I N 0.459 120.856 120.570 -0.288 0.000 2.151 18 I HA -0.263 3.908 4.170 0.002 0.000 0.243 18 I C 2.394 178.233 176.117 -0.464 0.000 1.080 18 I CA 1.085 62.119 61.300 -0.443 0.000 1.339 18 I CB -1.221 36.349 38.000 -0.717 0.000 1.039 18 I HN 0.155 nan 8.210 nan 0.000 0.409 19 V N 1.467 121.185 119.914 -0.327 0.000 2.407 19 V HA -0.247 3.874 4.120 0.002 0.000 0.248 19 V C 2.234 178.186 176.094 -0.237 0.000 1.055 19 V CA 1.638 63.775 62.300 -0.272 0.000 1.049 19 V CB -0.819 30.903 31.823 -0.168 0.000 0.662 19 V HN 0.414 nan 8.190 nan 0.000 0.455 20 N N 0.258 118.848 118.700 -0.184 0.000 2.166 20 N HA -0.173 4.568 4.740 0.002 0.000 0.186 20 N C 1.825 177.245 175.510 -0.150 0.000 1.019 20 N CA 1.454 54.421 53.050 -0.138 0.000 0.856 20 N CB -0.239 38.192 38.487 -0.094 0.000 0.993 20 N HN 0.607 nan 8.380 nan 0.000 0.426 21 E N 0.135 120.216 120.200 -0.198 0.000 2.152 21 E HA 0.004 4.356 4.350 0.002 0.000 0.192 21 E C 1.903 178.366 176.600 -0.228 0.000 0.983 21 E CA 0.542 56.860 56.400 -0.136 0.000 0.818 21 E CB -0.062 29.621 29.700 -0.029 0.000 0.758 21 E HN 0.340 nan 8.360 nan 0.000 0.467 22 M N 0.222 119.482 119.600 -0.568 0.000 2.149 22 M HA -0.224 4.257 4.480 0.002 0.000 0.261 22 M C 1.758 177.973 176.300 -0.143 0.000 1.064 22 M CA 1.520 56.529 55.300 -0.486 0.000 1.102 22 M CB -0.121 32.166 32.600 -0.522 0.000 1.369 22 M HN 0.034 nan 8.290 nan 0.000 0.408 23 K N -1.183 119.131 120.400 -0.142 0.000 10.062 23 K HA -0.237 4.084 4.320 0.002 0.000 0.515 23 K C -0.118 176.432 176.600 -0.082 0.000 0.373 23 K CA 1.696 57.926 56.287 -0.096 0.000 1.953 23 K CB -0.843 31.617 32.500 -0.066 0.000 0.729 23 K HN 0.292 nan 8.250 nan 0.000 1.124 24 V N -0.245 119.658 119.914 -0.018 0.000 3.023 24 V HA 0.680 4.801 4.120 0.002 0.000 0.294 24 V C -0.746 175.521 176.094 0.289 0.000 1.324 24 V CA 0.220 62.546 62.300 0.043 0.000 0.979 24 V CB 1.704 33.412 31.823 -0.191 0.000 1.093 24 V HN 0.678 nan 8.190 nan 0.000 0.434 25 G N 3.307 112.385 108.800 0.465 0.000 2.730 25 G HA2 0.726 4.687 3.960 0.002 0.000 0.289 25 G HA3 0.726 4.687 3.960 0.002 0.000 0.289 25 G C -2.304 172.951 174.900 0.592 0.000 1.341 25 G CA -0.739 44.671 45.100 0.516 0.000 0.932 25 G HN 1.230 nan 8.290 nan 0.000 0.481 26 W N 0.738 122.067 121.300 0.047 0.000 2.957 26 W HA 0.504 5.165 4.660 0.001 0.000 0.336 26 W C -0.920 175.538 176.519 -0.101 0.000 1.087 26 W CA -0.797 56.433 57.345 -0.192 0.000 1.235 26 W CB 1.697 30.702 29.460 -0.758 0.000 1.399 26 W HN 0.367 nan 8.180 nan 0.000 0.480 27 N N 4.908 123.240 118.700 -0.613 0.000 2.472 27 N HA 0.162 4.903 4.740 0.002 0.000 0.277 27 N C -0.715 174.030 175.510 -1.276 0.000 1.081 27 N CA -0.436 52.215 53.050 -0.665 0.000 0.973 27 N CB 1.699 39.879 38.487 -0.511 0.000 1.105 27 N HN 0.536 nan 8.380 nan 0.000 0.470 28 L N 3.203 123.988 121.223 -0.729 0.000 2.376 28 L HA 0.239 4.580 4.340 0.002 0.000 0.250 28 L C 0.792 177.308 176.870 -0.590 0.000 1.335 28 L CA -0.105 54.383 54.840 -0.586 0.000 1.214 28 L CB -0.680 41.289 42.059 -0.149 0.000 1.395 28 L HN 0.463 nan 8.230 nan 0.000 0.424 29 G N 1.241 109.469 108.800 -0.953 0.000 2.537 29 G HA2 0.166 4.127 3.960 0.002 0.000 0.273 29 G HA3 0.166 4.127 3.960 0.002 0.000 0.273 29 G C 0.252 174.938 174.900 -0.356 0.000 1.189 29 G CA -0.551 43.895 45.100 -1.090 0.000 0.881 29 G HN 0.584 nan 8.290 nan 0.000 0.535 30 N N -0.747 117.993 118.700 0.067 0.000 2.716 30 N HA -0.156 4.585 4.740 0.002 0.000 0.250 30 N C 0.839 176.427 175.510 0.130 0.000 1.033 30 N CA 1.454 54.707 53.050 0.338 0.000 0.727 30 N CB -0.956 37.792 38.487 0.435 0.000 0.950 30 N HN 0.576 nan 8.380 nan 0.000 0.541 31 T N -1.681 112.864 114.554 -0.015 0.000 2.964 31 T HA 0.236 4.587 4.350 0.002 0.000 0.161 31 T C 1.631 176.292 174.700 -0.064 0.000 0.859 31 T CA -0.165 61.908 62.100 -0.047 0.000 1.015 31 T CB 0.078 68.903 68.868 -0.072 0.000 2.138 31 T HN -0.054 nan 8.240 nan 0.000 0.367 32 M N 3.019 122.557 119.600 -0.104 0.000 2.557 32 M HA 0.045 4.526 4.480 0.002 0.000 0.259 32 M C 1.314 177.604 176.300 -0.016 0.000 1.086 32 M CA 1.012 56.269 55.300 -0.072 0.000 1.096 32 M CB -1.166 31.240 32.600 -0.324 0.000 1.424 32 M HN 0.477 nan 8.290 nan 0.000 0.488 33 D N 0.136 120.464 120.400 -0.119 0.000 2.348 33 D HA 0.096 4.737 4.640 0.002 0.000 0.211 33 D C 0.541 176.742 176.300 -0.166 0.000 0.998 33 D CA 0.125 54.044 54.000 -0.135 0.000 0.873 33 D CB -0.248 40.336 40.800 -0.359 0.000 0.925 33 D HN 0.151 nan 8.370 nan 0.000 0.524 34 A N 1.620 124.198 122.820 -0.403 0.000 2.492 34 A HA 0.284 4.605 4.320 0.002 0.000 0.254 34 A C 0.546 177.499 177.584 -1.052 0.000 1.091 34 A CA -0.456 50.816 52.037 -1.274 0.000 0.768 34 A CB 0.059 18.469 19.000 -0.983 0.000 1.028 34 A HN 0.105 nan 8.150 nan 0.000 0.498 35 I N 2.097 121.916 120.570 -1.251 0.000 2.668 35 I HA 0.232 4.403 4.170 0.002 0.000 0.285 35 I C 1.486 177.375 176.117 -0.380 0.000 1.168 35 I CA 1.806 62.833 61.300 -0.454 0.000 1.424 35 I CB -0.602 37.372 38.000 -0.043 0.000 1.377 35 I HN 1.122 nan 8.210 nan 0.000 0.560 36 G N 3.981 112.615 108.800 -0.278 0.000 2.157 36 G HA2 0.079 4.040 3.960 0.002 0.000 0.239 36 G HA3 0.079 4.040 3.960 0.002 0.000 0.239 36 G C 0.525 175.331 174.900 -0.156 0.000 0.982 36 G CA 0.183 45.167 45.100 -0.194 0.000 0.650 36 G HN 1.710 nan 8.290 nan 0.000 0.527 37 G N -1.146 107.553 108.800 -0.169 0.000 2.497 37 G HA2 0.305 4.266 3.960 0.002 0.000 0.686 37 G HA3 0.305 4.266 3.960 0.002 0.000 0.686 37 G C 0.227 175.140 174.900 0.022 0.000 1.288 37 G CA 0.608 45.705 45.100 -0.004 0.000 0.899 37 G HN 1.052 nan 8.290 nan 0.000 0.608 38 E N -0.991 119.302 120.200 0.155 0.000 2.097 38 E HA -0.198 4.153 4.350 0.002 0.000 0.196 38 E C 2.312 178.934 176.600 0.037 0.000 1.000 38 E CA 2.558 59.010 56.400 0.086 0.000 0.804 38 E CB -0.100 29.642 29.700 0.069 0.000 0.740 38 E HN 0.878 nan 8.360 nan 0.000 0.454 39 T N -2.348 112.233 114.554 0.045 0.000 3.069 39 T HA 0.108 4.459 4.350 0.002 0.000 0.252 39 T C 1.138 175.878 174.700 0.067 0.000 1.053 39 T CA 0.185 62.317 62.100 0.054 0.000 0.964 39 T CB -0.012 68.887 68.868 0.051 0.000 1.005 39 T HN 0.005 nan 8.240 nan 0.000 0.532 40 N N 0.174 118.894 118.700 0.033 0.000 2.459 40 N HA -0.004 4.738 4.740 0.002 0.000 0.181 40 N C -0.074 175.609 175.510 0.287 0.000 1.046 40 N CA 0.628 53.721 53.050 0.072 0.000 0.904 40 N CB -0.128 38.336 38.487 -0.039 0.000 0.964 40 N HN 0.507 nan 8.380 nan 0.000 0.444 41 W N -0.289 121.024 121.300 0.022 0.000 2.862 41 W HA 0.528 5.189 4.660 0.002 0.000 0.426 41 W C 1.151 177.664 176.519 -0.011 0.000 0.950 41 W CA -0.177 57.170 57.345 0.005 0.000 2.150 41 W CB -0.387 29.089 29.460 0.027 0.000 1.161 41 W HN 0.115 nan 8.180 nan 0.000 0.696 42 G N 0.805 109.717 108.800 0.186 0.000 2.175 42 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 42 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 42 G C 0.332 175.285 174.900 0.087 0.000 0.982 42 G CA -0.381 44.779 45.100 0.099 0.000 0.641 42 G HN 0.170 nan 8.290 nan 0.000 0.527 43 N N 1.937 120.698 118.700 0.102 0.000 2.498 43 N HA 0.477 5.218 4.740 0.002 0.000 0.287 43 N C -2.194 173.350 175.510 0.058 0.000 1.097 43 N CA -0.975 52.120 53.050 0.076 0.000 0.973 43 N CB 1.770 40.304 38.487 0.078 0.000 1.153 43 N HN 0.191 nan 8.380 nan 0.000 0.472 44 P HA 0.082 nan 4.420 nan 0.000 0.273 44 P C -0.072 177.252 177.300 0.040 0.000 1.250 44 P CA -0.462 62.657 63.100 0.033 0.000 0.793 44 P CB 0.633 32.342 31.700 0.015 0.000 1.011 45 M N 1.148 120.771 119.600 0.037 0.000 2.260 45 M HA 0.041 4.522 4.480 0.002 0.000 0.348 45 M C 0.035 176.368 176.300 0.055 0.000 1.342 45 M CA 1.056 56.382 55.300 0.043 0.000 1.040 45 M CB -0.656 31.969 32.600 0.041 0.000 1.810 45 M HN 0.250 nan 8.290 nan 0.000 0.453 46 T N 3.722 118.322 114.554 0.076 0.000 2.930 46 T HA 0.421 4.772 4.350 0.002 0.000 0.306 46 T C 0.219 175.009 174.700 0.150 0.000 1.045 46 T CA -0.196 61.975 62.100 0.119 0.000 1.134 46 T CB 0.033 68.988 68.868 0.145 0.000 0.961 46 T HN 0.801 nan 8.240 nan 0.000 0.545 47 T N -0.989 113.575 114.554 0.017 0.000 2.901 47 T HA 0.340 4.692 4.350 0.002 0.000 0.293 47 T C 0.885 175.199 174.700 -0.644 0.000 1.084 47 T CA -0.855 61.108 62.100 -0.228 0.000 1.008 47 T CB 1.490 70.280 68.868 -0.131 0.000 1.170 47 T HN 0.582 nan 8.240 nan 0.000 0.509 48 H N 1.214 119.569 119.070 -1.191 0.000 2.387 48 H HA -0.026 4.532 4.556 0.002 0.000 0.299 48 H C 2.242 177.316 175.328 -0.424 0.000 1.099 48 H CA 2.253 57.676 56.048 -1.041 0.000 1.315 48 H CB -0.501 28.841 29.762 -0.701 0.000 1.380 48 H HN 0.811 nan 8.280 nan 0.000 0.513 49 A N 0.686 123.434 122.820 -0.120 0.000 1.902 49 A HA -0.182 4.139 4.320 0.002 0.000 0.217 49 A C 2.765 180.316 177.584 -0.054 0.000 1.181 49 A CA 1.651 53.653 52.037 -0.059 0.000 0.623 49 A CB -0.646 18.317 19.000 -0.061 0.000 0.818 49 A HN 0.418 nan 8.150 nan 0.000 0.443 50 M N -0.469 119.090 119.600 -0.069 0.000 2.065 50 M HA -0.154 4.327 4.480 0.002 0.000 0.259 50 M C 1.903 178.044 176.300 -0.265 0.000 1.069 50 M CA 1.452 56.726 55.300 -0.043 0.000 1.110 50 M CB -0.521 32.102 32.600 0.038 0.000 1.328 50 M HN 0.305 nan 8.290 nan 0.000 0.405 51 I N 0.597 121.036 120.570 -0.219 0.000 2.361 51 I HA -0.238 3.933 4.170 0.002 0.000 0.251 51 I C 1.873 177.887 176.117 -0.171 0.000 1.133 51 I CA 1.337 62.497 61.300 -0.233 0.000 1.413 51 I CB -1.916 36.005 38.000 -0.131 0.000 1.073 51 I HN 0.331 nan 8.210 nan 0.000 0.424 52 N N 1.472 120.127 118.700 -0.075 0.000 2.104 52 N HA -0.177 4.564 4.740 0.002 0.000 0.190 52 N C 1.713 177.193 175.510 -0.050 0.000 1.024 52 N CA 1.132 54.177 53.050 -0.009 0.000 0.853 52 N CB -0.193 38.315 38.487 0.035 0.000 1.008 52 N HN 0.325 nan 8.380 nan 0.000 0.424 53 K N 0.508 120.837 120.400 -0.119 0.000 2.155 53 K HA 0.061 4.382 4.320 0.002 0.000 0.203 53 K C 1.906 178.419 176.600 -0.146 0.000 1.052 53 K CA 0.288 56.518 56.287 -0.096 0.000 0.948 53 K CB -0.254 32.192 32.500 -0.091 0.000 0.728 53 K HN 0.184 nan 8.250 nan 0.000 0.448 54 I N 1.667 121.976 120.570 -0.435 0.000 2.127 54 I HA -0.263 3.908 4.170 0.002 0.000 0.241 54 I C 2.367 178.513 176.117 0.048 0.000 1.075 54 I CA 1.329 62.395 61.300 -0.389 0.000 1.334 54 I CB -1.031 36.532 38.000 -0.730 0.000 1.040 54 I HN 0.111 nan 8.210 nan 0.000 0.405 55 K N 1.538 121.942 120.400 0.007 0.000 2.032 55 K HA -0.240 4.081 4.320 0.002 0.000 0.209 55 K C 2.098 178.746 176.600 0.079 0.000 1.048 55 K CA 1.883 58.217 56.287 0.078 0.000 0.927 55 K CB -0.416 32.115 32.500 0.052 0.000 0.712 55 K HN 0.357 nan 8.250 nan 0.000 0.441 56 E N -0.656 119.584 120.200 0.066 0.000 2.118 56 E HA -0.175 4.176 4.350 0.002 0.000 0.195 56 E C 1.602 178.234 176.600 0.054 0.000 0.992 56 E CA 1.103 57.540 56.400 0.061 0.000 0.804 56 E CB -0.246 29.497 29.700 0.072 0.000 0.741 56 E HN 0.432 nan 8.360 nan 0.000 0.458 57 A N -0.181 122.706 122.820 0.111 0.000 2.121 57 A HA 0.062 4.383 4.320 0.002 0.000 0.218 57 A C 1.865 179.341 177.584 -0.179 0.000 1.154 57 A CA 1.435 53.469 52.037 -0.004 0.000 0.679 57 A CB -0.374 18.678 19.000 0.087 0.000 0.795 57 A HN 0.543 nan 8.150 nan 0.000 0.458 58 G N -3.030 105.701 108.800 -0.116 0.000 2.205 58 G HA2 -0.123 3.838 3.960 0.002 0.000 0.180 58 G HA3 -0.123 3.838 3.960 0.002 0.000 0.180 58 G C -0.051 174.697 174.900 -0.253 0.000 1.004 58 G CA -0.255 44.713 45.100 -0.220 0.000 0.670 58 G HN 0.266 nan 8.290 nan 0.000 0.496 59 F N 1.060 121.004 119.950 -0.010 0.000 2.456 59 F HA 0.532 5.060 4.527 0.002 0.000 0.358 59 F C 1.218 177.054 175.800 0.059 0.000 1.095 59 F CA -0.152 57.876 58.000 0.046 0.000 1.216 59 F CB 1.222 40.284 39.000 0.104 0.000 1.125 59 F HN 0.034 nan 8.300 nan 0.000 0.549 60 N N 0.313 119.156 118.700 0.239 0.000 2.184 60 N HA 0.089 4.830 4.740 0.002 0.000 0.206 60 N C -0.802 174.873 175.510 0.275 0.000 1.151 60 N CA 0.269 53.451 53.050 0.220 0.000 0.878 60 N CB 0.520 39.112 38.487 0.175 0.000 1.014 60 N HN 0.526 nan 8.380 nan 0.000 0.512 61 T N 0.437 115.159 114.554 0.279 0.000 2.881 61 T HA 0.390 4.741 4.350 0.002 0.000 0.290 61 T C -1.431 173.413 174.700 0.241 0.000 1.000 61 T CA -0.530 61.724 62.100 0.257 0.000 0.978 61 T CB 1.944 70.926 68.868 0.191 0.000 0.997 61 T HN -0.012 nan 8.240 nan 0.000 0.443 62 L N 3.558 124.891 121.223 0.183 0.000 2.280 62 L HA 0.614 4.955 4.340 0.002 0.000 0.287 62 L C 0.103 177.036 176.870 0.105 0.000 1.023 62 L CA -0.565 54.366 54.840 0.152 0.000 0.819 62 L CB 0.839 42.947 42.059 0.081 0.000 1.212 62 L HN 0.549 nan 8.230 nan 0.000 0.420 63 R N 4.355 124.910 120.500 0.092 0.000 2.265 63 R HA 0.468 4.809 4.340 0.002 0.000 0.314 63 R C -1.120 175.182 176.300 0.003 0.000 1.053 63 R CA -0.579 55.561 56.100 0.066 0.000 0.931 63 R CB 0.777 31.129 30.300 0.086 0.000 1.024 63 R HN 0.680 nan 8.270 nan 0.000 0.457 64 L N 8.066 129.292 121.223 0.004 0.000 2.435 64 L HA 0.467 4.808 4.340 0.002 0.000 0.253 64 L C -2.406 174.441 176.870 -0.039 0.000 1.087 64 L CA -2.498 52.306 54.840 -0.060 0.000 0.950 64 L CB 1.207 43.204 42.059 -0.103 0.000 1.304 64 L HN 0.560 nan 8.230 nan 0.000 0.453 65 P HA 0.160 nan 4.420 nan 0.000 0.276 65 P C -1.005 176.209 177.300 -0.143 0.000 1.230 65 P CA 0.036 63.108 63.100 -0.048 0.000 0.776 65 P CB 1.550 33.110 31.700 -0.235 0.000 0.888 66 V N 3.649 123.515 119.914 -0.080 0.000 2.531 66 V HA 0.261 4.382 4.120 0.002 0.000 0.301 66 V C 0.319 176.288 176.094 -0.209 0.000 1.034 66 V CA -0.382 61.743 62.300 -0.292 0.000 0.865 66 V CB 1.998 33.396 31.823 -0.708 0.000 0.995 66 V HN 0.451 nan 8.190 nan 0.000 0.424 67 T N 4.597 119.087 114.554 -0.106 0.000 2.727 67 T HA 0.184 4.536 4.350 0.002 0.000 0.298 67 T C 0.361 175.072 174.700 0.018 0.000 0.942 67 T CA 0.113 62.243 62.100 0.050 0.000 0.997 67 T CB 0.442 69.377 68.868 0.112 0.000 0.917 67 T HN 0.744 nan 8.240 nan 0.000 0.487 68 W N 0.809 122.265 121.300 0.259 0.000 2.704 68 W HA 0.162 4.823 4.660 0.002 0.000 0.266 68 W C 0.923 177.512 176.519 0.117 0.000 1.266 68 W CA -0.567 56.911 57.345 0.223 0.000 1.377 68 W CB -0.004 29.539 29.460 0.139 0.000 1.082 68 W HN 0.486 nan 8.180 nan 0.000 0.608 69 D N 0.063 120.673 120.400 0.350 0.000 2.531 69 D HA 0.254 4.895 4.640 0.002 0.000 0.239 69 D C 1.298 177.546 176.300 -0.087 0.000 1.144 69 D CA 2.063 56.173 54.000 0.184 0.000 0.869 69 D CB 0.593 41.590 40.800 0.329 0.000 1.160 69 D HN 0.281 nan 8.370 nan 0.000 0.484 70 G N 3.834 112.513 108.800 -0.201 0.000 2.218 70 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 70 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 70 G C 0.741 175.226 174.900 -0.691 0.000 0.994 70 G CA 0.052 44.876 45.100 -0.459 0.000 0.637 70 G HN 0.659 nan 8.290 nan 0.000 0.505 71 H N -0.160 118.762 119.070 -0.247 0.000 2.767 71 H HA 0.380 4.937 4.556 0.002 0.000 0.260 71 H C 1.110 176.400 175.328 -0.064 0.000 1.172 71 H CA 0.746 56.633 56.048 -0.269 0.000 1.048 71 H CB 0.190 29.569 29.762 -0.638 0.000 1.697 71 H HN 0.706 nan 8.280 nan 0.000 0.606 72 M N -0.994 118.620 119.600 0.022 0.000 2.572 72 M HA 0.693 5.174 4.480 0.002 0.000 0.299 72 M C 0.065 176.356 176.300 -0.014 0.000 1.205 72 M CA -1.081 54.239 55.300 0.034 0.000 0.876 72 M CB 2.365 34.986 32.600 0.036 0.000 1.728 72 M HN -0.055 nan 8.290 nan 0.000 0.458 73 G N 0.840 109.627 108.800 -0.021 0.000 2.553 73 G HA2 0.628 4.589 3.960 0.002 0.000 0.278 73 G HA3 0.628 4.589 3.960 0.002 0.000 0.278 73 G C -0.419 174.401 174.900 -0.134 0.000 1.349 73 G CA -0.390 44.668 45.100 -0.070 0.000 1.037 73 G HN 1.052 nan 8.290 nan 0.000 0.508 74 A N -1.101 121.596 122.820 -0.205 0.000 2.272 74 A HA 0.716 5.037 4.320 0.002 0.000 0.275 74 A C 0.916 178.092 177.584 -0.680 0.000 1.096 74 A CA 0.289 52.130 52.037 -0.327 0.000 0.822 74 A CB 0.054 18.928 19.000 -0.210 0.000 1.088 74 A HN 1.792 nan 8.150 nan 0.000 0.495 75 A N 0.374 122.651 122.820 -0.906 0.000 2.466 75 A HA 0.475 4.796 4.320 0.002 0.000 0.238 75 A C -1.245 176.069 177.584 -0.449 0.000 1.074 75 A CA -0.426 51.009 52.037 -1.003 0.000 0.774 75 A CB -0.570 18.101 19.000 -0.549 0.000 1.015 75 A HN 0.629 nan 8.150 nan 0.000 0.498 76 P HA 0.088 nan 4.420 nan 0.000 0.239 76 P C 0.632 177.813 177.300 -0.198 0.000 1.188 76 P CA 0.611 63.570 63.100 -0.234 0.000 0.794 76 P CB 0.441 32.087 31.700 -0.090 0.000 0.937 77 E N -1.212 118.849 120.200 -0.231 0.000 2.340 77 E HA 0.024 4.375 4.350 0.002 0.000 0.194 77 E C 0.009 176.610 176.600 0.001 0.000 0.996 77 E CA -0.016 56.339 56.400 -0.074 0.000 0.869 77 E CB -0.430 29.231 29.700 -0.065 0.000 0.835 77 E HN 0.264 nan 8.360 nan 0.000 0.493 78 Y N 0.982 121.214 120.300 -0.114 0.000 3.108 78 Y HA -0.234 4.317 4.550 0.002 0.000 0.208 78 Y C 0.079 175.906 175.900 -0.122 0.000 1.245 78 Y CA 0.707 58.714 58.100 -0.154 0.000 1.171 78 Y CB -2.628 35.688 38.460 -0.239 0.000 1.331 78 Y HN -0.205 nan 8.280 nan 0.000 0.534 79 T N 1.762 116.313 114.554 -0.004 0.000 2.829 79 T HA 0.266 4.617 4.350 0.002 0.000 0.293 79 T C 0.865 175.588 174.700 0.038 0.000 0.970 79 T CA -0.136 61.969 62.100 0.008 0.000 1.168 79 T CB 0.372 69.236 68.868 -0.007 0.000 0.911 79 T HN 0.227 nan 8.240 nan 0.000 0.535 80 I N 3.327 123.934 120.570 0.061 0.000 2.474 80 I HA 0.077 4.249 4.170 0.002 0.000 0.287 80 I C 1.165 177.383 176.117 0.169 0.000 1.048 80 I CA -0.442 60.945 61.300 0.146 0.000 1.383 80 I CB 0.600 38.710 38.000 0.182 0.000 1.412 80 I HN 0.613 nan 8.210 nan 0.000 0.531 81 D N 6.768 127.294 120.400 0.209 0.000 2.472 81 D HA -0.079 4.562 4.640 0.002 0.000 0.248 81 D C 1.185 177.618 176.300 0.221 0.000 1.174 81 D CA -0.018 54.097 54.000 0.192 0.000 0.883 81 D CB 1.049 41.972 40.800 0.206 0.000 1.149 81 D HN 0.679 nan 8.370 nan 0.000 0.488 82 Q N 2.424 122.309 119.800 0.142 0.000 2.135 82 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 82 Q C 1.327 177.394 176.000 0.112 0.000 0.981 82 Q CA 1.468 57.337 55.803 0.110 0.000 0.856 82 Q CB -0.434 28.343 28.738 0.065 0.000 0.902 82 Q HN 0.415 nan 8.270 nan 0.000 0.425 83 T N 0.566 115.196 114.554 0.128 0.000 2.821 83 T HA -0.151 4.200 4.350 0.002 0.000 0.267 83 T C 1.137 175.919 174.700 0.136 0.000 1.046 83 T CA 1.178 63.345 62.100 0.112 0.000 1.139 83 T CB -0.412 68.526 68.868 0.116 0.000 0.871 83 T HN 0.480 nan 8.240 nan 0.000 0.454 84 W N 1.220 122.510 121.300 -0.017 0.000 2.379 84 W HA -0.138 4.523 4.660 0.002 0.000 0.307 84 W C 2.167 178.661 176.519 -0.042 0.000 1.200 84 W CA 1.048 58.327 57.345 -0.109 0.000 1.297 84 W CB -0.373 28.970 29.460 -0.195 0.000 1.140 84 W HN 0.213 nan 8.180 nan 0.000 0.507 85 M N 1.898 121.592 119.600 0.156 0.000 2.080 85 M HA -0.222 4.259 4.480 0.002 0.000 0.260 85 M C 2.021 178.315 176.300 -0.011 0.000 1.068 85 M CA 2.127 57.519 55.300 0.154 0.000 1.109 85 M CB -0.657 32.067 32.600 0.206 0.000 1.342 85 M HN -0.203 nan 8.290 nan 0.000 0.405 86 K N -1.087 119.294 120.400 -0.031 0.000 2.147 86 K HA -0.192 4.129 4.320 0.002 0.000 0.205 86 K C 2.157 178.682 176.600 -0.125 0.000 1.049 86 K CA 1.408 57.655 56.287 -0.066 0.000 0.936 86 K CB -0.219 32.263 32.500 -0.031 0.000 0.722 86 K HN 0.209 nan 8.250 nan 0.000 0.446 87 R N 1.133 121.509 120.500 -0.206 0.000 2.075 87 R HA -0.070 4.271 4.340 0.002 0.000 0.232 87 R C 1.881 177.954 176.300 -0.378 0.000 1.126 87 R CA 1.160 57.083 56.100 -0.295 0.000 0.963 87 R CB -0.608 29.477 30.300 -0.358 0.000 0.858 87 R HN -0.064 nan 8.270 nan 0.000 0.435 88 V N 0.998 120.640 119.914 -0.453 0.000 2.287 88 V HA -0.240 3.881 4.120 0.002 0.000 0.248 88 V C 2.320 178.375 176.094 -0.065 0.000 1.053 88 V CA 2.324 64.424 62.300 -0.334 0.000 1.027 88 V CB -0.611 31.059 31.823 -0.256 0.000 0.646 88 V HN 0.509 nan 8.190 nan 0.000 0.447 89 E N 0.006 120.263 120.200 0.094 0.000 2.077 89 E HA -0.295 4.056 4.350 0.002 0.000 0.193 89 E C 2.261 178.814 176.600 -0.079 0.000 0.989 89 E CA 1.627 58.110 56.400 0.138 0.000 0.800 89 E CB -0.111 29.543 29.700 -0.077 0.000 0.746 89 E HN 0.723 nan 8.360 nan 0.000 0.452 90 E N 0.308 120.395 120.200 -0.189 0.000 2.058 90 E HA -0.220 4.131 4.350 0.002 0.000 0.194 90 E C 2.110 178.264 176.600 -0.744 0.000 0.997 90 E CA 1.627 57.829 56.400 -0.330 0.000 0.801 90 E CB -0.136 29.402 29.700 -0.270 0.000 0.746 90 E HN 0.359 nan 8.360 nan 0.000 0.450 91 I N 0.812 120.941 120.570 -0.734 0.000 2.226 91 I HA -0.259 3.912 4.170 0.002 0.000 0.245 91 I C 2.569 178.304 176.117 -0.638 0.000 1.100 91 I CA 0.927 61.699 61.300 -0.882 0.000 1.374 91 I CB -0.358 37.372 38.000 -0.451 0.000 1.057 91 I HN 0.207 nan 8.210 nan 0.000 0.413 92 A N 0.882 123.407 122.820 -0.491 0.000 1.908 92 A HA -0.236 4.085 4.320 0.002 0.000 0.218 92 A C 2.089 179.130 177.584 -0.904 0.000 1.181 92 A CA 1.893 53.526 52.037 -0.673 0.000 0.627 92 A CB -0.758 17.928 19.000 -0.524 0.000 0.818 92 A HN 0.455 nan 8.150 nan 0.000 0.445 93 N N -1.158 117.243 118.700 -0.499 0.000 2.289 93 N HA -0.149 4.592 4.740 0.002 0.000 0.184 93 N C 1.395 176.827 175.510 -0.130 0.000 1.016 93 N CA 1.297 54.246 53.050 -0.168 0.000 0.872 93 N CB -0.347 38.167 38.487 0.045 0.000 0.973 93 N HN 0.573 nan 8.380 nan 0.000 0.433 94 Y N 1.248 121.328 120.300 -0.366 0.000 2.207 94 Y HA -0.109 4.442 4.550 0.002 0.000 0.287 94 Y C 2.456 178.077 175.900 -0.465 0.000 1.156 94 Y CA 0.437 58.130 58.100 -0.679 0.000 1.182 94 Y CB -0.970 37.148 38.460 -0.571 0.000 0.979 94 Y HN 0.036 nan 8.280 nan 0.000 0.521 95 A N -0.725 121.966 122.820 -0.216 0.000 1.903 95 A HA -0.031 4.290 4.320 0.002 0.000 0.213 95 A C 1.914 179.477 177.584 -0.035 0.000 1.185 95 A CA 0.749 52.689 52.037 -0.161 0.000 0.628 95 A CB -1.043 17.812 19.000 -0.241 0.000 0.830 95 A HN 0.260 nan 8.150 nan 0.000 0.446 96 F N 1.304 121.238 119.950 -0.027 0.000 2.161 96 F HA -0.148 4.380 4.527 0.002 0.000 0.300 96 F C 1.839 177.648 175.800 0.015 0.000 1.089 96 F CA 1.143 59.132 58.000 -0.019 0.000 1.282 96 F CB -0.928 38.052 39.000 -0.033 0.000 1.010 96 F HN 0.215 nan 8.300 nan 0.000 0.485 97 D N -0.376 120.156 120.400 0.220 0.000 2.221 97 D HA -0.150 4.492 4.640 0.002 0.000 0.204 97 D C 1.505 177.903 176.300 0.164 0.000 0.982 97 D CA 0.927 55.054 54.000 0.211 0.000 0.857 97 D CB -0.418 40.589 40.800 0.344 0.000 0.934 97 D HN 0.300 nan 8.370 nan 0.000 0.475 98 N N 0.752 119.532 118.700 0.134 0.000 2.314 98 N HA -0.062 4.679 4.740 0.002 0.000 0.200 98 N C -0.286 175.282 175.510 0.097 0.000 1.135 98 N CA 0.151 53.265 53.050 0.107 0.000 0.835 98 N CB 0.633 39.170 38.487 0.084 0.000 0.989 98 N HN 0.002 nan 8.380 nan 0.000 0.478 99 D N 0.503 120.961 120.400 0.097 0.000 2.837 99 D HA -0.179 4.462 4.640 0.002 0.000 0.230 99 D C -0.394 175.990 176.300 0.139 0.000 1.152 99 D CA 0.816 54.850 54.000 0.056 0.000 0.736 99 D CB -1.150 39.664 40.800 0.023 0.000 1.084 99 D HN 0.316 nan 8.370 nan 0.000 0.429 100 M N -0.388 119.326 119.600 0.191 0.000 2.471 100 M HA 0.384 4.865 4.480 0.002 0.000 0.309 100 M C 0.300 176.781 176.300 0.301 0.000 1.186 100 M CA -0.744 54.702 55.300 0.245 0.000 1.008 100 M CB 0.912 33.617 32.600 0.176 0.000 1.551 100 M HN -0.089 nan 8.290 nan 0.000 0.477 101 Y N 0.212 120.650 120.300 0.230 0.000 2.304 101 Y HA 0.405 4.956 4.550 0.002 0.000 0.327 101 Y C -0.052 175.934 175.900 0.143 0.000 1.209 101 Y CA -0.286 57.910 58.100 0.161 0.000 1.299 101 Y CB 0.845 39.300 38.460 -0.009 0.000 1.249 101 Y HN 0.247 nan 8.280 nan 0.000 0.519 102 V N 4.997 125.094 119.914 0.305 0.000 2.588 102 V HA 0.403 4.524 4.120 0.002 0.000 0.304 102 V C -0.520 175.671 176.094 0.162 0.000 1.042 102 V CA -0.998 61.382 62.300 0.133 0.000 0.877 102 V CB 1.836 33.594 31.823 -0.108 0.000 0.996 102 V HN 0.507 nan 8.190 nan 0.000 0.425 103 I N 5.570 126.216 120.570 0.127 0.000 2.362 103 I HA 0.509 4.680 4.170 0.002 0.000 0.289 103 I C -0.554 175.652 176.117 0.149 0.000 0.994 103 I CA -0.201 61.193 61.300 0.157 0.000 1.158 103 I CB 1.510 39.604 38.000 0.158 0.000 1.315 103 I HN 0.400 nan 8.210 nan 0.000 0.451 104 I N 6.826 127.531 120.570 0.224 0.000 2.404 104 I HA 0.370 4.542 4.170 0.002 0.000 0.293 104 I C -0.343 176.016 176.117 0.404 0.000 0.992 104 I CA -0.531 60.906 61.300 0.229 0.000 1.149 104 I CB 1.502 39.573 38.000 0.118 0.000 1.315 104 I HN 0.661 nan 8.210 nan 0.000 0.446 105 N N 7.220 126.150 118.700 0.384 0.000 3.002 105 N HA 0.578 5.319 4.740 0.002 0.000 0.331 105 N C -1.328 174.486 175.510 0.507 0.000 1.384 105 N CA -0.804 52.527 53.050 0.469 0.000 0.780 105 N CB 0.905 39.618 38.487 0.377 0.000 1.492 105 N HN 0.400 nan 8.380 nan 0.000 0.608 106 L N 0.144 121.631 121.223 0.441 0.000 2.295 106 L HA 0.419 4.761 4.340 0.002 0.000 0.285 106 L C 0.414 177.464 176.870 0.301 0.000 1.035 106 L CA -0.654 54.449 54.840 0.438 0.000 0.806 106 L CB 1.304 43.527 42.059 0.273 0.000 1.214 106 L HN 0.714 nan 8.230 nan 0.000 0.426 107 H N 1.062 120.224 119.070 0.155 0.000 3.500 107 H HA 0.254 4.811 4.556 0.002 0.000 0.231 107 H C 0.296 175.586 175.328 -0.064 0.000 1.357 107 H CA 0.073 56.104 56.048 -0.028 0.000 1.785 107 H CB 0.658 30.336 29.762 -0.139 0.000 1.552 107 H HN 0.474 nan 8.280 nan 0.000 0.522 108 H N 2.076 121.282 119.070 0.227 0.000 2.970 108 H HA 0.091 4.648 4.556 0.002 0.000 0.226 108 H C -0.052 175.308 175.328 0.055 0.000 1.909 108 H CA 0.110 56.222 56.048 0.106 0.000 1.388 108 H CB -0.144 29.736 29.762 0.196 0.000 1.773 108 H HN 0.514 nan 8.280 nan 0.000 0.559 109 E N 0.727 120.941 120.200 0.024 0.000 2.419 109 E HA -0.003 4.349 4.350 0.002 0.000 0.190 109 E C 0.837 177.186 176.600 -0.419 0.000 1.040 109 E CA -0.156 56.129 56.400 -0.191 0.000 0.900 109 E CB 0.058 29.476 29.700 -0.471 0.000 1.054 109 E HN 0.541 nan 8.360 nan 0.000 0.462 110 N N 1.456 120.059 118.700 -0.163 0.000 2.364 110 N HA -0.142 4.599 4.740 0.002 0.000 0.183 110 N C 1.369 176.824 175.510 -0.093 0.000 1.022 110 N CA 0.750 53.713 53.050 -0.145 0.000 0.883 110 N CB 0.084 38.536 38.487 -0.058 0.000 0.965 110 N HN 0.110 nan 8.380 nan 0.000 0.438 111 E N -0.150 120.041 120.200 -0.015 0.000 2.268 111 E HA -0.114 4.237 4.350 0.002 0.000 0.195 111 E C 1.338 178.031 176.600 0.156 0.000 0.995 111 E CA 0.705 57.152 56.400 0.078 0.000 0.836 111 E CB -0.140 29.635 29.700 0.126 0.000 0.763 111 E HN 0.766 nan 8.360 nan 0.000 0.491 112 W N -0.683 120.626 121.300 0.016 0.000 2.904 112 W HA 0.320 4.981 4.660 0.002 0.000 0.265 112 W C 0.424 176.932 176.519 -0.018 0.000 1.138 112 W CA -0.410 56.934 57.345 -0.003 0.000 1.455 112 W CB -0.107 29.337 29.460 -0.027 0.000 0.924 112 W HN -0.187 nan 8.180 nan 0.000 0.619 113 L N 3.993 124.831 121.223 -0.643 0.000 2.328 113 L HA 0.363 4.705 4.340 0.002 0.000 0.280 113 L C -0.571 176.179 176.870 -0.200 0.000 1.111 113 L CA 0.143 54.586 54.840 -0.662 0.000 0.909 113 L CB 0.146 41.512 42.059 -1.154 0.000 1.277 113 L HN -0.215 nan 8.230 nan 0.000 0.433 114 K N 5.808 126.232 120.400 0.040 0.000 2.413 114 K HA 0.434 4.755 4.320 0.002 0.000 0.257 114 K C -2.408 174.378 176.600 0.309 0.000 0.946 114 K CA -1.710 54.693 56.287 0.192 0.000 0.823 114 K CB 1.670 34.316 32.500 0.243 0.000 1.109 114 K HN 0.192 nan 8.250 nan 0.000 0.427 115 P HA 0.178 nan 4.420 nan 0.000 0.212 115 P C -1.202 175.761 177.300 -0.562 0.000 1.816 115 P CA -0.113 62.838 63.100 -0.249 0.000 0.944 115 P CB -0.218 31.250 31.700 -0.387 0.000 1.896 116 F N -0.976 118.895 119.950 -0.132 0.000 2.577 116 F HA 0.311 4.839 4.527 0.002 0.000 0.318 116 F C 1.430 177.164 175.800 -0.110 0.000 1.065 116 F CA -0.893 56.985 58.000 -0.202 0.000 0.929 116 F CB 1.016 39.963 39.000 -0.089 0.000 1.237 116 F HN -0.132 nan 8.300 nan 0.000 0.468 117 Y N 0.948 121.352 120.300 0.172 0.000 2.207 117 Y HA -0.203 4.348 4.550 0.002 0.000 0.287 117 Y C 2.242 178.221 175.900 0.131 0.000 1.156 117 Y CA 1.382 59.545 58.100 0.106 0.000 1.182 117 Y CB -1.185 37.325 38.460 0.083 0.000 0.979 117 Y HN 0.650 nan 8.280 nan 0.000 0.521 118 A N 0.056 123.051 122.820 0.293 0.000 2.015 118 A HA -0.187 4.134 4.320 0.002 0.000 0.219 118 A C 1.730 179.419 177.584 0.174 0.000 1.163 118 A CA 1.855 54.005 52.037 0.189 0.000 0.646 118 A CB -0.752 18.316 19.000 0.113 0.000 0.806 118 A HN 0.579 nan 8.150 nan 0.000 0.448 119 N N -1.035 117.797 118.700 0.219 0.000 2.325 119 N HA 0.042 4.783 4.740 0.002 0.000 0.182 119 N C 1.478 177.142 175.510 0.257 0.000 1.088 119 N CA 0.531 53.711 53.050 0.218 0.000 0.879 119 N CB 0.034 38.667 38.487 0.245 0.000 0.983 119 N HN 0.673 nan 8.380 nan 0.000 0.471 120 E N 1.409 121.784 120.200 0.291 0.000 2.097 120 E HA -0.240 4.111 4.350 0.002 0.000 0.196 120 E C 1.826 178.591 176.600 0.274 0.000 1.000 120 E CA 1.323 57.941 56.400 0.363 0.000 0.804 120 E CB -0.013 29.856 29.700 0.281 0.000 0.740 120 E HN 0.411 nan 8.360 nan 0.000 0.454 121 A N 1.333 124.267 122.820 0.190 0.000 1.877 121 A HA -0.233 4.089 4.320 0.002 0.000 0.216 121 A C 2.224 179.881 177.584 0.122 0.000 1.186 121 A CA 1.644 53.765 52.037 0.141 0.000 0.620 121 A CB -0.681 18.386 19.000 0.111 0.000 0.822 121 A HN 0.379 nan 8.150 nan 0.000 0.443 122 Q N 0.364 120.239 119.800 0.125 0.000 2.020 122 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 122 Q C 2.126 178.174 176.000 0.081 0.000 0.982 122 Q CA 2.439 58.310 55.803 0.113 0.000 0.838 122 Q CB -0.603 28.211 28.738 0.127 0.000 0.899 122 Q HN 0.373 nan 8.270 nan 0.000 0.423 123 V N 1.766 121.735 119.914 0.092 0.000 2.332 123 V HA -0.267 3.854 4.120 0.002 0.000 0.248 123 V C 2.550 178.596 176.094 -0.081 0.000 1.055 123 V CA 2.233 64.540 62.300 0.011 0.000 1.038 123 V CB -0.552 31.153 31.823 -0.197 0.000 0.651 123 V HN 0.345 nan 8.190 nan 0.000 0.450 124 K N 0.060 120.445 120.400 -0.024 0.000 2.057 124 K HA -0.152 4.169 4.320 0.002 0.000 0.207 124 K C 2.328 178.932 176.600 0.006 0.000 1.049 124 K CA 1.476 57.774 56.287 0.019 0.000 0.931 124 K CB -0.426 32.149 32.500 0.124 0.000 0.714 124 K HN 0.489 nan 8.250 nan 0.000 0.440 125 A N 1.310 124.137 122.820 0.013 0.000 1.877 125 A HA -0.265 4.056 4.320 0.002 0.000 0.216 125 A C 2.135 179.655 177.584 -0.107 0.000 1.186 125 A CA 1.657 53.704 52.037 0.016 0.000 0.620 125 A CB -0.567 18.483 19.000 0.084 0.000 0.822 125 A HN 0.376 nan 8.150 nan 0.000 0.443 126 Q N -0.642 118.954 119.800 -0.340 0.000 2.079 126 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 126 Q C 2.060 177.723 176.000 -0.562 0.000 0.974 126 Q CA 1.176 56.401 55.803 -0.963 0.000 0.840 126 Q CB -0.204 27.690 28.738 -1.407 0.000 0.898 126 Q HN 0.661 nan 8.270 nan 0.000 0.430 127 L N 0.099 121.213 121.223 -0.182 0.000 2.012 127 L HA -0.227 4.114 4.340 0.002 0.000 0.210 127 L C 2.382 179.272 176.870 0.033 0.000 1.073 127 L CA 1.743 56.604 54.840 0.036 0.000 0.748 127 L CB -0.501 41.615 42.059 0.096 0.000 0.891 127 L HN 0.366 nan 8.230 nan 0.000 0.431 128 T N -0.790 113.769 114.554 0.009 0.000 2.708 128 T HA -0.176 4.175 4.350 0.002 0.000 0.266 128 T C 1.933 176.640 174.700 0.011 0.000 1.037 128 T CA 1.042 63.169 62.100 0.044 0.000 1.146 128 T CB -0.027 68.865 68.868 0.039 0.000 0.865 128 T HN 0.162 nan 8.240 nan 0.000 0.435 129 K N 0.797 121.165 120.400 -0.054 0.000 2.057 129 K HA 0.039 4.360 4.320 0.002 0.000 0.206 129 K C 2.369 178.897 176.600 -0.121 0.000 1.050 129 K CA 0.677 56.939 56.287 -0.041 0.000 0.935 129 K CB -0.861 31.672 32.500 0.055 0.000 0.715 129 K HN 0.245 nan 8.250 nan 0.000 0.439 130 V N -0.460 119.302 119.914 -0.253 0.000 2.307 130 V HA -0.212 3.909 4.120 0.002 0.000 0.245 130 V C 1.993 177.801 176.094 -0.476 0.000 1.045 130 V CA 1.591 63.637 62.300 -0.424 0.000 1.024 130 V CB -0.462 31.024 31.823 -0.561 0.000 0.651 130 V HN 0.359 nan 8.190 nan 0.000 0.449 131 W N 0.058 121.216 121.300 -0.235 0.000 2.436 131 W HA -0.111 4.551 4.660 0.002 0.000 0.284 131 W C 2.616 179.023 176.519 -0.187 0.000 1.225 131 W CA 1.304 58.502 57.345 -0.245 0.000 1.271 131 W CB -0.401 28.955 29.460 -0.173 0.000 1.114 131 W HN 0.130 nan 8.180 nan 0.000 0.559 132 T N 0.220 114.834 114.554 0.100 0.000 2.684 132 T HA -0.277 4.074 4.350 0.002 0.000 0.267 132 T C 1.561 176.277 174.700 0.028 0.000 1.036 132 T CA 1.717 63.858 62.100 0.067 0.000 1.148 132 T CB -0.363 68.530 68.868 0.042 0.000 0.863 132 T HN 0.245 nan 8.240 nan 0.000 0.436 133 Q N 0.105 119.877 119.800 -0.046 0.000 2.050 133 Q HA 0.005 4.347 4.340 0.002 0.000 0.202 133 Q C 2.407 178.369 176.000 -0.063 0.000 0.980 133 Q CA 1.249 57.013 55.803 -0.064 0.000 0.840 133 Q CB -0.330 28.340 28.738 -0.113 0.000 0.898 133 Q HN 0.513 nan 8.270 nan 0.000 0.424 134 I N 0.610 121.061 120.570 -0.198 0.000 2.202 134 I HA -0.263 3.908 4.170 0.002 0.000 0.242 134 I C 2.461 178.660 176.117 0.138 0.000 1.091 134 I CA 0.934 62.145 61.300 -0.147 0.000 1.368 134 I CB -0.444 37.158 38.000 -0.663 0.000 1.058 134 I HN 0.159 nan 8.210 nan 0.000 0.410 135 A N 1.018 123.894 122.820 0.094 0.000 1.908 135 A HA -0.234 4.087 4.320 0.002 0.000 0.218 135 A C 2.104 179.875 177.584 0.311 0.000 1.181 135 A CA 2.032 54.233 52.037 0.273 0.000 0.627 135 A CB -0.726 18.430 19.000 0.260 0.000 0.818 135 A HN 0.414 nan 8.150 nan 0.000 0.445 136 N N -0.000 118.806 118.700 0.177 0.000 2.120 136 N HA -0.168 4.573 4.740 0.002 0.000 0.188 136 N C 1.640 177.216 175.510 0.110 0.000 1.024 136 N CA 1.643 54.768 53.050 0.124 0.000 0.852 136 N CB -0.637 37.889 38.487 0.066 0.000 1.003 136 N HN 0.677 nan 8.380 nan 0.000 0.424 137 N N -0.237 118.523 118.700 0.101 0.000 2.166 137 N HA -0.051 4.690 4.740 0.002 0.000 0.186 137 N C 0.674 176.146 175.510 -0.063 0.000 1.019 137 N CA 1.027 54.056 53.050 -0.034 0.000 0.856 137 N CB -0.089 38.322 38.487 -0.127 0.000 0.993 137 N HN 0.097 nan 8.380 nan 0.000 0.426 138 F N 0.130 120.270 119.950 0.318 0.000 2.664 138 F HA 0.341 4.869 4.527 0.002 0.000 0.303 138 F C 1.791 177.832 175.800 0.403 0.000 1.092 138 F CA -0.267 58.041 58.000 0.513 0.000 1.305 138 F CB 0.161 39.585 39.000 0.707 0.000 1.054 138 F HN -0.037 nan 8.300 nan 0.000 0.565 139 K N 1.691 122.299 120.400 0.348 0.000 2.103 139 K HA -0.222 4.099 4.320 0.002 0.000 0.207 139 K C 2.333 178.978 176.600 0.074 0.000 1.048 139 K CA 1.496 57.913 56.287 0.216 0.000 0.930 139 K CB -0.002 32.575 32.500 0.128 0.000 0.716 139 K HN 0.164 nan 8.250 nan 0.000 0.444 140 K N 0.158 120.508 120.400 -0.083 0.000 2.362 140 K HA -0.127 4.194 4.320 0.002 0.000 0.200 140 K C -0.172 176.243 176.600 -0.308 0.000 1.046 140 K CA 0.670 56.808 56.287 -0.249 0.000 0.952 140 K CB -0.311 31.952 32.500 -0.395 0.000 0.753 140 K HN 0.147 nan 8.250 nan 0.000 0.466 141 Y N 1.261 121.569 120.300 0.014 0.000 2.304 141 Y HA 0.322 4.873 4.550 0.002 0.000 0.327 141 Y C 1.685 177.515 175.900 -0.116 0.000 1.209 141 Y CA -0.248 57.784 58.100 -0.113 0.000 1.299 141 Y CB 0.991 39.367 38.460 -0.140 0.000 1.249 141 Y HN 0.063 nan 8.280 nan 0.000 0.519 142 G N 0.675 109.466 108.800 -0.015 0.000 2.485 142 G HA2 0.003 3.965 3.960 0.002 0.000 0.260 142 G HA3 0.003 3.965 3.960 0.002 0.000 0.260 142 G C 0.113 175.035 174.900 0.035 0.000 1.459 142 G CA -0.136 44.959 45.100 -0.009 0.000 1.060 142 G HN 0.782 nan 8.290 nan 0.000 0.546 143 D N -2.157 118.306 120.400 0.106 0.000 2.363 143 D HA -0.021 4.620 4.640 0.002 0.000 0.226 143 D C 1.388 177.785 176.300 0.162 0.000 1.020 143 D CA 0.662 54.777 54.000 0.192 0.000 0.892 143 D CB -0.234 40.742 40.800 0.293 0.000 0.900 143 D HN 0.366 nan 8.370 nan 0.000 0.531 144 H N -0.712 118.271 119.070 -0.145 0.000 2.555 144 H HA 0.262 4.820 4.556 0.002 0.000 0.269 144 H C -0.084 175.279 175.328 0.059 0.000 0.988 144 H CA 0.061 55.919 56.048 -0.317 0.000 1.178 144 H CB 0.007 29.476 29.762 -0.488 0.000 1.373 144 H HN 0.164 nan 8.280 nan 0.000 0.588 145 L N 1.215 122.528 121.223 0.149 0.000 2.272 145 L HA 0.378 4.719 4.340 0.002 0.000 0.289 145 L C -0.857 176.015 176.870 0.002 0.000 1.032 145 L CA -0.256 54.688 54.840 0.173 0.000 0.810 145 L CB 0.404 42.571 42.059 0.179 0.000 1.205 145 L HN -0.013 nan 8.230 nan 0.000 0.422 146 I N 5.193 125.797 120.570 0.057 0.000 2.404 146 I HA 0.345 4.516 4.170 0.002 0.000 0.293 146 I C -0.873 175.297 176.117 0.087 0.000 0.992 146 I CA -0.558 60.750 61.300 0.014 0.000 1.149 146 I CB 1.409 39.477 38.000 0.113 0.000 1.315 146 I HN 0.380 nan 8.210 nan 0.000 0.446 147 F N 3.966 123.967 119.950 0.085 0.000 2.404 147 F HA 0.337 4.866 4.527 0.002 0.000 0.345 147 F C 0.571 176.382 175.800 0.019 0.000 1.110 147 F CA -1.053 56.983 58.000 0.060 0.000 1.130 147 F CB 0.846 39.744 39.000 -0.170 0.000 1.129 147 F HN 0.400 nan 8.300 nan 0.000 0.500 148 E N 1.467 121.881 120.200 0.357 0.000 2.129 148 E HA 0.190 4.541 4.350 0.002 0.000 0.268 148 E C 0.614 177.398 176.600 0.306 0.000 0.900 148 E CA -0.209 56.336 56.400 0.241 0.000 0.755 148 E CB 1.209 31.058 29.700 0.249 0.000 1.117 148 E HN 0.792 nan 8.360 nan 0.000 0.410 149 T N 2.357 116.978 114.554 0.112 0.000 2.788 149 T HA -0.025 4.326 4.350 0.002 0.000 0.268 149 T C 0.938 175.874 174.700 0.395 0.000 1.044 149 T CA 0.914 63.085 62.100 0.119 0.000 1.139 149 T CB 0.062 68.879 68.868 -0.085 0.000 0.867 149 T HN 0.462 nan 8.240 nan 0.000 0.454 150 M N -0.465 119.266 119.600 0.218 0.000 2.644 150 M HA 0.415 4.897 4.480 0.002 0.000 0.273 150 M C 0.219 176.557 176.300 0.063 0.000 1.253 150 M CA -0.901 54.483 55.300 0.140 0.000 0.852 150 M CB 2.095 34.730 32.600 0.058 0.000 1.708 150 M HN -0.093 nan 8.290 nan 0.000 0.471 151 N N 0.748 119.435 118.700 -0.022 0.000 2.349 151 N HA 0.098 4.839 4.740 0.002 0.000 0.216 151 N C -0.358 175.051 175.510 -0.169 0.000 1.025 151 N CA 1.088 54.080 53.050 -0.096 0.000 1.074 151 N CB 0.590 38.873 38.487 -0.341 0.000 1.323 151 N HN 0.654 nan 8.380 nan 0.000 0.560 152 E N 0.738 120.820 120.200 -0.197 0.000 3.588 152 E HA 0.269 4.621 4.350 0.002 0.000 0.213 152 E C -2.440 174.064 176.600 -0.161 0.000 1.168 152 E CA -1.636 54.651 56.400 -0.188 0.000 1.254 152 E CB 1.402 31.002 29.700 -0.167 0.000 1.302 152 E HN 0.454 nan 8.360 nan 0.000 0.429 153 P HA -0.011 nan 4.420 nan 0.000 0.267 153 P C -0.522 176.695 177.300 -0.139 0.000 1.209 153 P CA 0.288 63.315 63.100 -0.122 0.000 0.763 153 P CB 0.578 32.235 31.700 -0.072 0.000 0.816 154 R N 2.574 122.990 120.500 -0.140 0.000 2.728 154 R HA 0.571 4.912 4.340 0.002 0.000 0.274 154 R C -3.146 173.075 176.300 -0.132 0.000 1.032 154 R CA -1.976 54.028 56.100 -0.159 0.000 0.866 154 R CB 0.162 30.368 30.300 -0.156 0.000 1.263 154 R HN 0.134 nan 8.270 nan 0.000 0.475 155 P HA 0.019 nan 4.420 nan 0.000 0.271 155 P C -0.089 177.231 177.300 0.033 0.000 1.216 155 P CA -0.399 62.694 63.100 -0.011 0.000 0.771 155 P CB 1.213 32.891 31.700 -0.036 0.000 0.864 156 V N 2.642 122.613 119.914 0.096 0.000 3.051 156 V HA 0.570 4.691 4.120 0.002 0.000 0.306 156 V C 0.462 176.566 176.094 0.016 0.000 1.083 156 V CA 1.301 63.616 62.300 0.026 0.000 1.104 156 V CB 0.185 32.024 31.823 0.026 0.000 1.027 156 V HN 1.098 nan 8.190 nan 0.000 0.483 157 G N 3.375 112.165 108.800 -0.018 0.000 3.101 157 G HA2 0.346 4.307 3.960 0.002 0.000 0.672 157 G HA3 0.346 4.307 3.960 0.002 0.000 0.672 157 G C 0.139 175.016 174.900 -0.039 0.000 1.331 157 G CA -0.114 44.976 45.100 -0.017 0.000 0.925 157 G HN 1.581 nan 8.290 nan 0.000 0.596 158 A N 1.638 124.438 122.820 -0.032 0.000 1.933 158 A HA 0.175 4.497 4.320 0.002 0.000 0.218 158 A C 2.755 180.325 177.584 -0.023 0.000 1.175 158 A CA 2.845 54.859 52.037 -0.038 0.000 0.628 158 A CB -0.533 18.459 19.000 -0.013 0.000 0.814 158 A HN 2.290 nan 8.150 nan 0.000 0.444 159 S N -0.459 115.240 115.700 -0.003 0.000 2.474 159 S HA 0.037 4.508 4.470 0.002 0.000 0.235 159 S C 1.398 176.004 174.600 0.009 0.000 0.997 159 S CA 1.204 59.413 58.200 0.016 0.000 0.949 159 S CB -0.434 62.778 63.200 0.020 0.000 0.766 159 S HN 0.458 nan 8.310 nan 0.000 0.517 160 L N 0.556 121.765 121.223 -0.022 0.000 2.640 160 L HA 0.266 4.607 4.340 0.002 0.000 0.230 160 L C 2.620 179.432 176.870 -0.097 0.000 1.123 160 L CA 0.145 54.965 54.840 -0.035 0.000 0.900 160 L CB -0.363 41.680 42.059 -0.027 0.000 1.146 160 L HN 0.385 nan 8.230 nan 0.000 0.484 161 Q N 0.985 120.683 119.800 -0.170 0.000 2.112 161 Q HA -0.207 4.135 4.340 0.002 0.000 0.206 161 Q C 0.825 176.488 176.000 -0.561 0.000 0.987 161 Q CA 2.059 57.613 55.803 -0.415 0.000 0.858 161 Q CB 0.001 28.410 28.738 -0.548 0.000 0.905 161 Q HN 0.599 nan 8.270 nan 0.000 0.420 162 W N 1.277 122.537 121.300 -0.066 0.000 2.764 162 W HA 0.215 4.876 4.660 0.002 0.000 0.427 162 W C -0.014 176.464 176.519 -0.068 0.000 0.896 162 W CA -0.434 56.860 57.345 -0.085 0.000 2.307 162 W CB 0.530 29.900 29.460 -0.150 0.000 1.192 162 W HN 0.024 nan 8.180 nan 0.000 0.731 163 T N -3.472 111.128 114.554 0.077 0.000 2.948 163 T HA 0.578 4.929 4.350 0.002 0.000 0.285 163 T C 1.080 175.788 174.700 0.013 0.000 1.019 163 T CA -0.300 61.827 62.100 0.046 0.000 1.013 163 T CB 1.779 70.658 68.868 0.018 0.000 1.117 163 T HN 0.026 nan 8.240 nan 0.000 0.533 164 G N -0.792 108.013 108.800 0.008 0.000 3.181 164 G HA2 0.498 4.459 3.960 0.002 0.000 0.219 164 G HA3 0.498 4.459 3.960 0.002 0.000 0.219 164 G C 0.948 175.819 174.900 -0.048 0.000 1.182 164 G CA 0.032 45.125 45.100 -0.012 0.000 0.791 164 G HN 1.512 nan 8.290 nan 0.000 0.537 165 G N 0.080 108.845 108.800 -0.058 0.000 2.697 165 G HA2 0.014 3.976 3.960 0.002 0.000 0.240 165 G HA3 0.014 3.976 3.960 0.002 0.000 0.240 165 G C 0.392 175.249 174.900 -0.073 0.000 1.346 165 G CA 0.104 45.147 45.100 -0.095 0.000 0.887 165 G HN 1.483 nan 8.290 nan 0.000 0.569 166 S N -1.564 114.071 115.700 -0.108 0.000 2.730 166 S HA 0.579 5.050 4.470 0.002 0.000 0.284 166 S C 0.975 175.538 174.600 -0.062 0.000 1.153 166 S CA 0.470 58.639 58.200 -0.051 0.000 0.995 166 S CB 1.648 64.823 63.200 -0.042 0.000 1.058 166 S HN 1.633 nan 8.310 nan 0.000 0.552 167 Y N 0.720 120.975 120.300 -0.075 0.000 2.165 167 Y HA -0.174 4.377 4.550 0.002 0.000 0.286 167 Y C 2.493 178.326 175.900 -0.113 0.000 1.155 167 Y CA 2.402 60.464 58.100 -0.063 0.000 1.164 167 Y CB -0.459 37.994 38.460 -0.011 0.000 0.978 167 Y HN 0.981 nan 8.280 nan 0.000 0.513 168 E N 0.151 120.250 120.200 -0.168 0.000 2.065 168 E HA -0.326 4.025 4.350 0.002 0.000 0.201 168 E C 1.806 178.015 176.600 -0.653 0.000 1.016 168 E CA 2.071 58.180 56.400 -0.485 0.000 0.818 168 E CB -0.445 28.938 29.700 -0.528 0.000 0.749 168 E HN 0.756 nan 8.360 nan 0.000 0.453 169 N N -0.320 118.044 118.700 -0.560 0.000 2.104 169 N HA -0.161 4.581 4.740 0.002 0.000 0.190 169 N C 2.049 177.280 175.510 -0.466 0.000 1.024 169 N CA 1.339 54.040 53.050 -0.581 0.000 0.853 169 N CB -0.095 38.092 38.487 -0.500 0.000 1.008 169 N HN 0.129 nan 8.380 nan 0.000 0.424 170 R N 0.531 120.793 120.500 -0.398 0.000 2.090 170 R HA -0.101 4.240 4.340 0.002 0.000 0.228 170 R C 2.090 178.160 176.300 -0.382 0.000 1.110 170 R CA 0.994 56.898 56.100 -0.327 0.000 0.973 170 R CB -0.140 30.021 30.300 -0.232 0.000 0.869 170 R HN 0.266 nan 8.270 nan 0.000 0.440 171 E N 0.983 120.852 120.200 -0.552 0.000 2.058 171 E HA -0.149 4.202 4.350 0.002 0.000 0.194 171 E C 1.787 178.175 176.600 -0.353 0.000 0.997 171 E CA 1.471 57.590 56.400 -0.468 0.000 0.801 171 E CB -0.087 29.276 29.700 -0.560 0.000 0.746 171 E HN 0.045 nan 8.360 nan 0.000 0.450 172 V N -0.045 119.596 119.914 -0.456 0.000 2.453 172 V HA -0.192 3.929 4.120 0.002 0.000 0.247 172 V C 2.429 178.085 176.094 -0.731 0.000 1.048 172 V CA 1.359 63.308 62.300 -0.585 0.000 1.049 172 V CB -0.303 31.115 31.823 -0.675 0.000 0.672 172 V HN 0.206 nan 8.190 nan 0.000 0.457 173 V N 0.888 120.495 119.914 -0.512 0.000 2.324 173 V HA -0.289 3.832 4.120 0.002 0.000 0.250 173 V C 2.383 178.364 176.094 -0.189 0.000 1.060 173 V CA 2.264 64.380 62.300 -0.306 0.000 1.042 173 V CB -0.838 30.860 31.823 -0.209 0.000 0.650 173 V HN 0.586 nan 8.190 nan 0.000 0.450 174 N N 0.050 118.636 118.700 -0.191 0.000 2.166 174 N HA -0.139 4.602 4.740 0.002 0.000 0.186 174 N C 1.976 177.441 175.510 -0.075 0.000 1.019 174 N CA 1.332 54.316 53.050 -0.109 0.000 0.856 174 N CB -0.331 38.095 38.487 -0.102 0.000 0.993 174 N HN 0.506 nan 8.380 nan 0.000 0.426 175 R N -0.239 120.186 120.500 -0.125 0.000 2.075 175 R HA -0.078 4.263 4.340 0.002 0.000 0.232 175 R C 1.866 178.224 176.300 0.097 0.000 1.126 175 R CA 0.988 57.062 56.100 -0.043 0.000 0.963 175 R CB -0.310 29.940 30.300 -0.083 0.000 0.858 175 R HN 0.273 nan 8.270 nan 0.000 0.435 176 Y N 1.224 121.514 120.300 -0.017 0.000 2.181 176 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 176 Y C 2.095 177.993 175.900 -0.004 0.000 1.146 176 Y CA 0.466 58.566 58.100 0.000 0.000 1.164 176 Y CB -0.750 37.701 38.460 -0.016 0.000 0.982 176 Y HN 0.058 nan 8.280 nan 0.000 0.515 177 N N 0.113 118.888 118.700 0.126 0.000 2.120 177 N HA -0.145 4.596 4.740 0.002 0.000 0.188 177 N C 1.996 177.512 175.510 0.010 0.000 1.024 177 N CA 0.911 53.984 53.050 0.039 0.000 0.852 177 N CB -0.640 37.845 38.487 -0.004 0.000 1.003 177 N HN 0.278 nan 8.380 nan 0.000 0.424 178 L N 1.350 122.588 121.223 0.025 0.000 2.017 178 L HA -0.100 4.241 4.340 0.002 0.000 0.208 178 L C 2.026 178.911 176.870 0.024 0.000 1.073 178 L CA 1.790 56.639 54.840 0.014 0.000 0.745 178 L CB -1.308 40.764 42.059 0.021 0.000 0.894 178 L HN 0.072 nan 8.230 nan 0.000 0.432 179 T N 0.068 114.663 114.554 0.068 0.000 2.665 179 T HA -0.234 4.117 4.350 0.002 0.000 0.268 179 T C 1.867 176.593 174.700 0.044 0.000 1.035 179 T CA 1.672 63.818 62.100 0.076 0.000 1.151 179 T CB -0.595 68.351 68.868 0.131 0.000 0.862 179 T HN 0.564 nan 8.240 nan 0.000 0.438 180 A N 0.763 123.597 122.820 0.023 0.000 1.855 180 A HA -0.027 4.294 4.320 0.002 0.000 0.215 180 A C 2.608 180.050 177.584 -0.237 0.000 1.191 180 A CA 1.389 53.368 52.037 -0.096 0.000 0.613 180 A CB -1.054 17.858 19.000 -0.147 0.000 0.829 180 A HN 0.337 nan 8.150 nan 0.000 0.442 181 V N 1.170 120.978 119.914 -0.177 0.000 2.287 181 V HA -0.299 3.822 4.120 0.002 0.000 0.248 181 V C 2.335 178.376 176.094 -0.088 0.000 1.053 181 V CA 2.295 64.504 62.300 -0.153 0.000 1.027 181 V CB -1.043 30.720 31.823 -0.100 0.000 0.646 181 V HN 0.554 nan 8.190 nan 0.000 0.447 182 N N 0.318 118.991 118.700 -0.044 0.000 2.166 182 N HA -0.115 4.626 4.740 0.002 0.000 0.186 182 N C 1.850 177.360 175.510 -0.000 0.000 1.019 182 N CA 1.631 54.673 53.050 -0.014 0.000 0.856 182 N CB -0.538 37.953 38.487 0.005 0.000 0.993 182 N HN 0.509 nan 8.380 nan 0.000 0.426 183 A N 1.004 123.827 122.820 0.005 0.000 1.877 183 A HA -0.066 4.255 4.320 0.002 0.000 0.216 183 A C 2.337 179.951 177.584 0.049 0.000 1.186 183 A CA 0.944 53.008 52.037 0.044 0.000 0.620 183 A CB -0.685 18.374 19.000 0.098 0.000 0.822 183 A HN 0.207 nan 8.150 nan 0.000 0.443 184 I N -0.783 119.788 120.570 0.002 0.000 2.127 184 I HA -0.270 3.901 4.170 0.002 0.000 0.241 184 I C 2.700 178.855 176.117 0.064 0.000 1.075 184 I CA 1.232 62.559 61.300 0.044 0.000 1.334 184 I CB -0.297 37.686 38.000 -0.029 0.000 1.040 184 I HN 0.202 nan 8.210 nan 0.000 0.405 185 R N 0.821 121.332 120.500 0.018 0.000 2.096 185 R HA -0.091 4.250 4.340 0.002 0.000 0.235 185 R C 2.246 178.561 176.300 0.024 0.000 1.127 185 R CA 1.498 57.605 56.100 0.013 0.000 0.968 185 R CB -0.900 29.392 30.300 -0.012 0.000 0.861 185 R HN 0.403 nan 8.270 nan 0.000 0.440 186 A N 0.887 123.723 122.820 0.028 0.000 2.121 186 A HA -0.110 4.211 4.320 0.002 0.000 0.218 186 A C 2.087 179.694 177.584 0.038 0.000 1.154 186 A CA 1.725 53.780 52.037 0.029 0.000 0.679 186 A CB -0.618 18.399 19.000 0.029 0.000 0.795 186 A HN 0.489 nan 8.150 nan 0.000 0.458 187 T N -3.441 111.147 114.554 0.056 0.000 3.085 187 T HA 0.380 4.731 4.350 0.002 0.000 0.263 187 T C 1.342 176.074 174.700 0.053 0.000 1.127 187 T CA 1.120 63.257 62.100 0.063 0.000 1.103 187 T CB -0.691 68.235 68.868 0.096 0.000 0.921 187 T HN 1.832 nan 8.240 nan 0.000 0.510 188 G N 0.693 109.519 108.800 0.044 0.000 2.645 188 G HA2 0.256 4.217 3.960 0.002 0.000 0.239 188 G HA3 0.256 4.217 3.960 0.002 0.000 0.239 188 G C 0.647 175.566 174.900 0.031 0.000 1.331 188 G CA -0.071 45.047 45.100 0.028 0.000 0.890 188 G HN 1.704 nan 8.290 nan 0.000 0.572 189 G N -0.674 108.136 108.800 0.017 0.000 2.594 189 G HA2 -0.265 3.696 3.960 0.002 0.000 0.297 189 G HA3 -0.265 3.696 3.960 0.002 0.000 0.297 189 G C 1.088 175.994 174.900 0.010 0.000 1.273 189 G CA 1.128 46.236 45.100 0.012 0.000 0.974 189 G HN 1.819 nan 8.290 nan 0.000 0.552 190 N N 1.448 120.156 118.700 0.012 0.000 2.258 190 N HA -0.098 4.643 4.740 0.002 0.000 0.187 190 N C 1.877 177.391 175.510 0.007 0.000 1.012 190 N CA 1.510 54.564 53.050 0.006 0.000 0.870 190 N CB -0.431 38.063 38.487 0.011 0.000 0.977 190 N HN 0.503 nan 8.380 nan 0.000 0.434 191 N N 0.550 119.278 118.700 0.048 0.000 2.512 191 N HA 0.004 4.745 4.740 0.002 0.000 0.183 191 N C 1.363 176.886 175.510 0.022 0.000 1.073 191 N CA 0.504 53.598 53.050 0.072 0.000 0.911 191 N CB -0.109 38.480 38.487 0.170 0.000 0.964 191 N HN 0.243 nan 8.380 nan 0.000 0.447 192 A N 0.161 122.980 122.820 -0.001 0.000 2.014 192 A HA -0.048 4.274 4.320 0.002 0.000 0.218 192 A C 1.944 179.487 177.584 -0.068 0.000 1.163 192 A CA 1.709 53.731 52.037 -0.026 0.000 0.652 192 A CB -0.303 18.685 19.000 -0.019 0.000 0.808 192 A HN 0.403 nan 8.150 nan 0.000 0.449 193 T N -3.810 110.690 114.554 -0.090 0.000 3.043 193 T HA 0.285 4.636 4.350 0.002 0.000 0.272 193 T C 0.640 175.182 174.700 -0.264 0.000 0.990 193 T CA -0.366 61.636 62.100 -0.164 0.000 0.897 193 T CB -0.167 68.627 68.868 -0.122 0.000 1.111 193 T HN 0.373 nan 8.240 nan 0.000 0.529 194 R N 0.750 121.141 120.500 -0.182 0.000 2.734 194 R HA 0.226 4.567 4.340 0.002 0.000 0.266 194 R C -0.951 175.192 176.300 -0.262 0.000 1.044 194 R CA -0.286 55.709 56.100 -0.175 0.000 1.128 194 R CB 0.202 30.395 30.300 -0.178 0.000 1.010 194 R HN 0.310 nan 8.270 nan 0.000 0.461 195 Y N 3.500 123.757 120.300 -0.071 0.000 2.309 195 Y HA 0.292 4.844 4.550 0.002 0.000 0.327 195 Y C 0.381 176.237 175.900 -0.074 0.000 1.172 195 Y CA -0.052 58.014 58.100 -0.057 0.000 1.280 195 Y CB 0.827 39.267 38.460 -0.034 0.000 1.234 195 Y HN 0.342 nan 8.280 nan 0.000 0.512 196 I N 4.023 124.630 120.570 0.062 0.000 2.533 196 I HA 0.324 4.495 4.170 0.002 0.000 0.290 196 I C -0.790 175.335 176.117 0.013 0.000 1.056 196 I CA -0.753 60.556 61.300 0.015 0.000 1.057 196 I CB 1.808 39.778 38.000 -0.049 0.000 1.240 196 I HN 0.468 nan 8.210 nan 0.000 0.423 197 M N 6.383 125.998 119.600 0.026 0.000 2.233 197 M HA 0.481 4.962 4.480 0.002 0.000 0.355 197 M C -0.519 175.769 176.300 -0.019 0.000 1.191 197 M CA -0.753 54.551 55.300 0.005 0.000 1.101 197 M CB 1.609 34.234 32.600 0.041 0.000 1.592 197 M HN 0.437 nan 8.290 nan 0.000 0.461 198 V N 2.051 121.932 119.914 -0.055 0.000 2.656 198 V HA 0.802 4.923 4.120 0.002 0.000 0.307 198 V C -2.885 173.159 176.094 -0.083 0.000 1.051 198 V CA -2.106 60.158 62.300 -0.060 0.000 0.893 198 V CB 1.556 33.338 31.823 -0.069 0.000 0.999 198 V HN 0.643 nan 8.190 nan 0.000 0.426 199 P HA 0.375 nan 4.420 nan 0.000 0.284 199 P C 0.115 177.358 177.300 -0.095 0.000 1.258 199 P CA 0.028 63.061 63.100 -0.112 0.000 0.824 199 P CB 1.380 32.998 31.700 -0.137 0.000 1.038 200 T N -0.277 114.224 114.554 -0.088 0.000 2.726 200 T HA 0.182 4.533 4.350 0.002 0.000 0.294 200 T C 0.713 175.361 174.700 -0.085 0.000 1.013 200 T CA -0.807 61.260 62.100 -0.054 0.000 0.996 200 T CB 0.032 68.900 68.868 -0.001 0.000 1.016 200 T HN 0.413 nan 8.240 nan 0.000 0.529 201 L N 1.282 122.455 121.223 -0.084 0.000 2.540 201 L HA 0.340 4.681 4.340 0.002 0.000 0.276 201 L C 1.240 178.048 176.870 -0.105 0.000 1.212 201 L CA 0.692 55.465 54.840 -0.111 0.000 0.893 201 L CB -0.512 41.472 42.059 -0.126 0.000 1.138 201 L HN 1.206 nan 8.230 nan 0.000 0.491 202 A N 3.548 126.289 122.820 -0.132 0.000 2.910 202 A HA -0.188 4.133 4.320 0.002 0.000 0.267 202 A C 1.287 178.780 177.584 -0.153 0.000 1.310 202 A CA 1.257 53.209 52.037 -0.142 0.000 0.934 202 A CB -2.311 16.611 19.000 -0.131 0.000 1.057 202 A HN 2.593 nan 8.150 nan 0.000 0.742 203 A N -2.145 120.561 122.820 -0.191 0.000 2.798 203 A HA -0.049 4.272 4.320 0.002 0.000 0.282 203 A C 1.061 178.589 177.584 -0.093 0.000 1.464 203 A CA 1.971 53.852 52.037 -0.261 0.000 0.844 203 A CB -2.431 16.128 19.000 -0.736 0.000 1.006 203 A HN 2.509 nan 8.150 nan 0.000 0.577 204 S N -1.099 114.592 115.700 -0.014 0.000 2.565 204 S HA 0.576 5.047 4.470 0.002 0.000 0.276 204 S C 1.243 175.901 174.600 0.096 0.000 1.326 204 S CA 0.471 58.715 58.200 0.075 0.000 1.045 204 S CB 1.150 64.395 63.200 0.075 0.000 0.918 204 S HN 1.716 nan 8.310 nan 0.000 0.505 205 A N 5.092 127.993 122.820 0.135 0.000 2.275 205 A HA 0.264 4.585 4.320 0.002 0.000 0.212 205 A C 0.965 178.618 177.584 0.115 0.000 1.201 205 A CA -0.221 51.906 52.037 0.149 0.000 0.843 205 A CB -0.683 18.423 19.000 0.176 0.000 0.873 205 A HN 0.941 nan 8.150 nan 0.000 0.492 206 M N -1.197 118.459 119.600 0.094 0.000 2.240 206 M HA 0.230 4.711 4.480 0.002 0.000 0.317 206 M C 0.896 177.226 176.300 0.051 0.000 1.087 206 M CA 0.580 55.919 55.300 0.066 0.000 1.176 206 M CB 0.012 32.649 32.600 0.062 0.000 1.439 206 M HN -0.003 nan 8.290 nan 0.000 0.452 207 S N 1.274 116.992 115.700 0.031 0.000 2.365 207 S HA -0.169 4.302 4.470 0.002 0.000 0.225 207 S C 1.661 176.270 174.600 0.016 0.000 1.039 207 S CA 2.181 60.389 58.200 0.013 0.000 1.033 207 S CB -0.805 62.399 63.200 0.006 0.000 0.887 207 S HN 0.911 nan 8.310 nan 0.000 0.447 208 T N 2.176 116.743 114.554 0.022 0.000 2.665 208 T HA -0.159 4.192 4.350 0.002 0.000 0.268 208 T C 2.367 177.082 174.700 0.024 0.000 1.035 208 T CA 2.018 64.132 62.100 0.023 0.000 1.151 208 T CB -0.865 68.016 68.868 0.023 0.000 0.862 208 T HN 0.806 nan 8.240 nan 0.000 0.438 209 T N 1.368 115.940 114.554 0.030 0.000 2.894 209 T HA 0.072 4.424 4.350 0.002 0.000 0.258 209 T C 2.189 176.929 174.700 0.067 0.000 1.043 209 T CA 0.928 63.046 62.100 0.029 0.000 1.141 209 T CB -0.711 68.170 68.868 0.021 0.000 0.873 209 T HN 0.623 nan 8.240 nan 0.000 0.449 210 I N 0.553 121.179 120.570 0.093 0.000 2.315 210 I HA -0.061 4.110 4.170 0.002 0.000 0.248 210 I C 2.036 178.187 176.117 0.057 0.000 1.117 210 I CA 1.413 62.808 61.300 0.158 0.000 1.404 210 I CB -0.697 37.380 38.000 0.128 0.000 1.071 210 I HN -0.004 nan 8.210 nan 0.000 0.419 211 N N 1.473 120.173 118.700 -0.001 0.000 2.309 211 N HA -0.142 4.599 4.740 0.002 0.000 0.182 211 N C 0.977 176.501 175.510 0.022 0.000 1.018 211 N CA 1.371 54.409 53.050 -0.020 0.000 0.876 211 N CB -0.359 38.118 38.487 -0.017 0.000 0.972 211 N HN 0.505 nan 8.380 nan 0.000 0.434 212 D N 0.026 120.450 120.400 0.040 0.000 2.349 212 D HA 0.056 4.698 4.640 0.002 0.000 0.214 212 D C 0.163 176.483 176.300 0.034 0.000 1.063 212 D CA -0.253 53.771 54.000 0.040 0.000 0.847 212 D CB -0.009 40.807 40.800 0.028 0.000 0.933 212 D HN 0.102 nan 8.370 nan 0.000 0.513 213 L N 1.327 122.595 121.223 0.075 0.000 2.455 213 L HA 0.115 4.456 4.340 0.002 0.000 0.272 213 L C -0.602 176.312 176.870 0.074 0.000 1.174 213 L CA 0.140 55.028 54.840 0.080 0.000 0.869 213 L CB 0.803 42.963 42.059 0.168 0.000 1.130 213 L HN -0.268 nan 8.230 nan 0.000 0.474 214 V N 6.792 126.724 119.914 0.030 0.000 2.378 214 V HA 0.329 4.450 4.120 0.002 0.000 0.288 214 V C 0.141 176.242 176.094 0.012 0.000 1.016 214 V CA -0.836 61.480 62.300 0.027 0.000 0.840 214 V CB 1.396 33.225 31.823 0.011 0.000 0.994 214 V HN 0.513 nan 8.190 nan 0.000 0.431 215 I N 6.716 127.298 120.570 0.020 0.000 2.581 215 I HA 0.189 4.360 4.170 0.002 0.000 0.285 215 I C -2.078 174.034 176.117 -0.008 0.000 1.129 215 I CA -2.320 58.979 61.300 -0.003 0.000 1.397 215 I CB 0.399 38.401 38.000 0.004 0.000 1.399 215 I HN 0.376 nan 8.210 nan 0.000 0.537 216 P HA 0.001 nan 4.420 nan 0.000 0.258 216 P C 0.283 177.573 177.300 -0.016 0.000 1.172 216 P CA 0.448 63.538 63.100 -0.018 0.000 0.762 216 P CB 0.153 31.836 31.700 -0.029 0.000 0.764 217 N N 2.302 120.997 118.700 -0.009 0.000 2.713 217 N HA -0.250 4.491 4.740 0.002 0.000 0.251 217 N C 0.127 175.633 175.510 -0.007 0.000 1.117 217 N CA 1.239 54.284 53.050 -0.008 0.000 0.770 217 N CB -2.155 36.325 38.487 -0.013 0.000 1.137 217 N HN 0.545 nan 8.380 nan 0.000 0.566 218 N N -0.365 118.333 118.700 -0.004 0.000 2.678 218 N HA -0.204 4.538 4.740 0.002 0.000 0.250 218 N C -0.762 174.743 175.510 -0.008 0.000 1.136 218 N CA 1.389 54.439 53.050 -0.000 0.000 0.757 218 N CB -0.583 37.907 38.487 0.004 0.000 1.135 218 N HN 0.499 nan 8.380 nan 0.000 0.565 219 D N -0.127 120.261 120.400 -0.019 0.000 2.662 219 D HA -0.024 4.617 4.640 0.002 0.000 0.237 219 D C 1.067 177.350 176.300 -0.029 0.000 1.154 219 D CA 1.051 55.031 54.000 -0.033 0.000 0.861 219 D CB 0.405 41.178 40.800 -0.046 0.000 1.146 219 D HN 0.425 nan 8.370 nan 0.000 0.518 220 S N 3.257 118.940 115.700 -0.027 0.000 2.555 220 S HA -0.091 4.380 4.470 0.002 0.000 0.230 220 S C 1.309 175.908 174.600 -0.002 0.000 0.978 220 S CA 0.382 58.577 58.200 -0.008 0.000 0.934 220 S CB 0.186 63.386 63.200 -0.001 0.000 0.766 220 S HN 0.275 nan 8.310 nan 0.000 0.533 221 K N 1.154 121.516 120.400 -0.063 0.000 2.417 221 K HA 0.387 4.708 4.320 0.002 0.000 0.196 221 K C -0.449 176.149 176.600 -0.003 0.000 1.023 221 K CA -0.090 56.129 56.287 -0.114 0.000 1.122 221 K CB 0.446 32.706 32.500 -0.400 0.000 0.850 221 K HN 0.262 nan 8.250 nan 0.000 0.521 222 V N 1.789 121.700 119.914 -0.006 0.000 2.465 222 V HA 0.337 4.458 4.120 0.002 0.000 0.279 222 V C 0.105 176.190 176.094 -0.015 0.000 1.045 222 V CA -0.673 61.618 62.300 -0.015 0.000 0.938 222 V CB 1.214 33.010 31.823 -0.045 0.000 0.986 222 V HN 0.077 nan 8.190 nan 0.000 0.467 223 I N 4.416 124.971 120.570 -0.025 0.000 2.493 223 I HA 0.412 4.583 4.170 0.002 0.000 0.298 223 I C -0.255 175.781 176.117 -0.134 0.000 0.998 223 I CA -0.876 60.383 61.300 -0.068 0.000 1.137 223 I CB 2.145 40.125 38.000 -0.034 0.000 1.310 223 I HN 0.261 nan 8.210 nan 0.000 0.445 224 V N 4.110 123.879 119.914 -0.241 0.000 2.583 224 V HA 0.137 4.258 4.120 0.002 0.000 0.287 224 V C 0.410 176.396 176.094 -0.179 0.000 1.051 224 V CA -0.147 61.960 62.300 -0.322 0.000 1.010 224 V CB 1.381 32.768 31.823 -0.727 0.000 0.988 224 V HN 0.779 nan 8.190 nan 0.000 0.478 225 S N 6.219 121.840 115.700 -0.130 0.000 2.438 225 S HA 0.703 5.174 4.470 0.002 0.000 0.316 225 S C -0.858 173.694 174.600 -0.079 0.000 1.084 225 S CA -0.612 57.554 58.200 -0.058 0.000 1.107 225 S CB 0.006 63.190 63.200 -0.028 0.000 0.981 225 S HN 0.543 nan 8.310 nan 0.000 0.466 226 L N 4.997 126.227 121.223 0.010 0.000 2.354 226 L HA 0.562 4.903 4.340 0.002 0.000 0.269 226 L C -0.426 176.568 176.870 0.207 0.000 1.005 226 L CA -0.909 53.956 54.840 0.042 0.000 0.819 226 L CB 2.055 44.181 42.059 0.112 0.000 1.311 226 L HN 0.709 nan 8.230 nan 0.000 0.423 227 H N 3.719 122.832 119.070 0.072 0.000 2.511 227 H HA 0.510 5.067 4.556 0.002 0.000 0.328 227 H C -0.764 174.639 175.328 0.125 0.000 1.044 227 H CA -0.695 55.384 56.048 0.051 0.000 1.212 227 H CB 1.632 31.441 29.762 0.077 0.000 1.428 227 H HN 0.409 nan 8.280 nan 0.000 0.483 228 M N 4.255 123.966 119.600 0.183 0.000 1.986 228 M HA 0.153 4.634 4.480 0.002 0.000 0.247 228 M C -1.267 175.162 176.300 0.215 0.000 0.851 228 M CA -0.493 54.968 55.300 0.268 0.000 0.785 228 M CB 0.906 33.720 32.600 0.357 0.000 1.554 228 M HN 0.587 nan 8.290 nan 0.000 0.361 229 Y N 0.832 121.248 120.300 0.194 0.000 2.734 229 Y HA 0.209 4.760 4.550 0.002 0.000 0.353 229 Y C 0.421 176.444 175.900 0.205 0.000 1.244 229 Y CA -0.083 58.098 58.100 0.134 0.000 1.950 229 Y CB -0.190 38.314 38.460 0.074 0.000 2.028 229 Y HN 0.402 nan 8.280 nan 0.000 0.421 230 S N 3.341 119.296 115.700 0.426 0.000 2.549 230 S HA 0.433 4.904 4.470 0.002 0.000 0.297 230 S C -2.525 172.382 174.600 0.512 0.000 1.115 230 S CA -1.556 56.862 58.200 0.364 0.000 1.059 230 S CB 1.390 64.723 63.200 0.221 0.000 1.046 230 S HN 0.216 nan 8.310 nan 0.000 0.506 231 P HA 0.127 nan 4.420 nan 0.000 0.279 231 P C 0.134 177.576 177.300 0.237 0.000 1.239 231 P CA -0.471 62.816 63.100 0.311 0.000 0.789 231 P CB 0.613 32.545 31.700 0.387 0.000 0.933 232 Y N 3.356 123.622 120.300 -0.057 0.000 2.069 232 Y HA -0.313 4.238 4.550 0.002 0.000 0.278 232 Y C 1.781 177.584 175.900 -0.161 0.000 1.175 232 Y CA 2.040 59.992 58.100 -0.247 0.000 1.134 232 Y CB -0.929 37.147 38.460 -0.639 0.000 0.965 232 Y HN 0.137 nan 8.280 nan 0.000 0.498 233 F N -1.070 118.917 119.950 0.062 0.000 2.134 233 F HA -0.159 4.369 4.527 0.002 0.000 0.299 233 F C 2.258 178.037 175.800 -0.034 0.000 1.097 233 F CA 1.586 59.569 58.000 -0.028 0.000 1.264 233 F CB -1.403 37.681 39.000 0.139 0.000 1.001 233 F HN 0.202 nan 8.300 nan 0.000 0.479 234 F N 0.637 120.675 119.950 0.147 0.000 2.084 234 F HA -0.025 4.503 4.527 0.003 0.000 0.296 234 F C 2.295 178.045 175.800 -0.082 0.000 1.111 234 F CA 1.429 59.469 58.000 0.067 0.000 1.224 234 F CB -0.755 38.343 39.000 0.163 0.000 0.991 234 F HN -0.106 nan 8.300 nan 0.000 0.471 235 A N -0.152 122.583 122.820 -0.142 0.000 1.929 235 A HA -0.080 4.242 4.320 0.002 0.000 0.216 235 A C 2.265 179.717 177.584 -0.221 0.000 1.176 235 A CA 1.800 53.694 52.037 -0.238 0.000 0.628 235 A CB -0.537 18.497 19.000 0.058 0.000 0.816 235 A HN 0.592 nan 8.150 nan 0.000 0.444 236 M N -1.918 117.510 119.600 -0.287 0.000 2.564 236 M HA 0.166 4.647 4.480 0.002 0.000 0.254 236 M C -0.538 175.526 176.300 -0.393 0.000 1.299 236 M CA 0.113 55.244 55.300 -0.282 0.000 1.143 236 M CB 0.888 33.333 32.600 -0.258 0.000 1.427 236 M HN 0.173 nan 8.290 nan 0.000 0.538 237 D N 1.719 121.806 120.400 -0.522 0.000 2.336 237 D HA 0.057 4.698 4.640 0.002 0.000 0.249 237 D C 0.874 177.082 176.300 -0.153 0.000 1.213 237 D CA -0.009 53.806 54.000 -0.308 0.000 0.870 237 D CB 1.013 41.697 40.800 -0.193 0.000 1.076 237 D HN 0.315 nan 8.370 nan 0.000 0.483 238 I N 4.291 124.793 120.570 -0.113 0.000 2.315 238 I HA -0.234 3.937 4.170 0.002 0.000 0.251 238 I C 1.206 177.292 176.117 -0.051 0.000 1.125 238 I CA 1.342 62.586 61.300 -0.094 0.000 1.392 238 I CB -0.058 37.903 38.000 -0.065 0.000 1.065 238 I HN 0.376 nan 8.210 nan 0.000 0.424 239 N N 0.540 119.234 118.700 -0.009 0.000 2.270 239 N HA 0.152 4.893 4.740 0.002 0.000 0.198 239 N C 0.713 176.229 175.510 0.010 0.000 1.117 239 N CA 0.606 53.659 53.050 0.006 0.000 0.845 239 N CB 0.185 38.687 38.487 0.025 0.000 0.980 239 N HN 0.422 nan 8.380 nan 0.000 0.486 240 G N -0.189 108.628 108.800 0.029 0.000 2.547 240 G HA2 0.162 4.123 3.960 0.002 0.000 0.291 240 G HA3 0.162 4.123 3.960 0.002 0.000 0.291 240 G C -0.024 174.909 174.900 0.056 0.000 1.211 240 G CA -0.225 44.913 45.100 0.065 0.000 0.950 240 G HN -0.013 nan 8.290 nan 0.000 0.504 241 T N -1.195 113.423 114.554 0.106 0.000 2.908 241 T HA 0.110 4.461 4.350 0.002 0.000 0.325 241 T C 1.342 176.177 174.700 0.225 0.000 1.092 241 T CA 0.515 62.704 62.100 0.148 0.000 1.125 241 T CB 0.291 69.271 68.868 0.186 0.000 1.016 241 T HN 0.297 nan 8.240 nan 0.000 0.550 242 S N 2.176 118.003 115.700 0.211 0.000 2.540 242 S HA 0.237 4.708 4.470 0.002 0.000 0.218 242 S C 0.257 175.126 174.600 0.449 0.000 0.977 242 S CA -0.510 57.837 58.200 0.244 0.000 0.918 242 S CB 0.494 63.765 63.200 0.118 0.000 0.806 242 S HN 0.636 nan 8.310 nan 0.000 0.496 243 S N 1.181 117.112 115.700 0.386 0.000 2.509 243 S HA 0.661 5.133 4.470 0.002 0.000 0.297 243 S C -1.144 173.523 174.600 0.110 0.000 1.118 243 S CA -0.682 57.668 58.200 0.250 0.000 1.074 243 S CB 1.468 64.740 63.200 0.120 0.000 1.038 243 S HN 0.557 nan 8.310 nan 0.000 0.498 244 W N 0.548 121.675 121.300 -0.288 0.000 3.274 244 W HA 0.575 5.236 4.660 0.001 0.000 0.327 244 W C 0.244 176.632 176.519 -0.217 0.000 1.172 244 W CA -0.061 57.009 57.345 -0.457 0.000 1.217 244 W CB 1.363 30.130 29.460 -1.155 0.000 1.376 244 W HN 0.867 nan 8.180 nan 0.000 0.507 245 G N 2.197 110.489 108.800 -0.846 0.000 2.870 245 G HA2 -0.024 3.937 3.960 0.002 0.000 0.216 245 G HA3 -0.024 3.937 3.960 0.002 0.000 0.216 245 G C 0.041 174.586 174.900 -0.592 0.000 0.973 245 G CA -0.061 44.636 45.100 -0.672 0.000 0.807 245 G HN 0.973 nan 8.290 nan 0.000 0.573 246 S N 0.325 115.697 115.700 -0.547 0.000 2.596 246 S HA 0.338 4.809 4.470 0.002 0.000 0.260 246 S C 1.019 175.399 174.600 -0.366 0.000 1.336 246 S CA 0.611 58.610 58.200 -0.335 0.000 0.993 246 S CB 1.172 64.249 63.200 -0.204 0.000 0.923 246 S HN 0.014 nan 8.310 nan 0.000 0.567 247 D N 0.070 120.344 120.400 -0.210 0.000 2.149 247 D HA -0.117 4.524 4.640 0.002 0.000 0.198 247 D C 1.452 177.658 176.300 -0.157 0.000 0.990 247 D CA 1.562 55.459 54.000 -0.173 0.000 0.839 247 D CB -0.483 40.266 40.800 -0.085 0.000 0.948 247 D HN 0.767 nan 8.370 nan 0.000 0.460 248 Y N 1.940 122.111 120.300 -0.215 0.000 2.163 248 Y HA -0.182 4.369 4.550 0.002 0.000 0.288 248 Y C 1.706 177.471 175.900 -0.225 0.000 1.136 248 Y CA 1.545 59.541 58.100 -0.175 0.000 1.147 248 Y CB -0.112 38.266 38.460 -0.136 0.000 0.987 248 Y HN -0.195 nan 8.280 nan 0.000 0.509 249 D N 0.421 120.572 120.400 -0.415 0.000 2.116 249 D HA -0.199 4.442 4.640 0.002 0.000 0.193 249 D C 2.005 177.982 176.300 -0.539 0.000 0.998 249 D CA 1.898 55.503 54.000 -0.657 0.000 0.836 249 D CB -0.202 39.780 40.800 -1.362 0.000 0.951 249 D HN 0.432 nan 8.370 nan 0.000 0.449 250 K N 0.377 120.407 120.400 -0.617 0.000 2.025 250 K HA -0.075 4.246 4.320 0.002 0.000 0.207 250 K C 2.275 178.790 176.600 -0.142 0.000 1.049 250 K CA 1.155 57.162 56.287 -0.467 0.000 0.933 250 K CB -0.261 31.843 32.500 -0.660 0.000 0.714 250 K HN -0.035 nan 8.250 nan 0.000 0.438 251 S N 0.753 116.333 115.700 -0.201 0.000 2.382 251 S HA -0.181 4.290 4.470 0.002 0.000 0.228 251 S C 2.180 176.670 174.600 -0.183 0.000 1.027 251 S CA 1.962 60.080 58.200 -0.137 0.000 0.991 251 S CB -0.295 62.821 63.200 -0.139 0.000 0.823 251 S HN 0.332 nan 8.310 nan 0.000 0.469 252 S N 0.242 115.734 115.700 -0.346 0.000 2.387 252 S HA -0.020 4.452 4.470 0.002 0.000 0.226 252 S C 1.863 176.337 174.600 -0.209 0.000 1.026 252 S CA 1.122 59.112 58.200 -0.349 0.000 0.972 252 S CB -0.604 62.218 63.200 -0.630 0.000 0.814 252 S HN 0.476 nan 8.310 nan 0.000 0.477 253 L N 2.146 123.290 121.223 -0.132 0.000 2.056 253 L HA -0.002 4.340 4.340 0.002 0.000 0.207 253 L C 1.832 178.476 176.870 -0.377 0.000 1.078 253 L CA 2.149 56.854 54.840 -0.225 0.000 0.749 253 L CB -0.981 41.109 42.059 0.052 0.000 0.901 253 L HN 0.189 nan 8.230 nan 0.000 0.433 254 D N -1.085 119.281 120.400 -0.057 0.000 2.133 254 D HA -0.226 4.415 4.640 0.002 0.000 0.195 254 D C 2.377 178.650 176.300 -0.045 0.000 0.997 254 D CA 1.638 55.653 54.000 0.025 0.000 0.840 254 D CB -0.239 40.611 40.800 0.084 0.000 0.947 254 D HN 0.359 nan 8.370 nan 0.000 0.452 255 S N -0.413 115.233 115.700 -0.089 0.000 2.406 255 S HA -0.110 4.361 4.470 0.002 0.000 0.228 255 S C 1.674 176.232 174.600 -0.069 0.000 1.020 255 S CA 0.761 58.926 58.200 -0.059 0.000 0.965 255 S CB -0.007 63.156 63.200 -0.063 0.000 0.798 255 S HN 0.233 nan 8.310 nan 0.000 0.488 256 E N 0.003 120.097 120.200 -0.177 0.000 2.051 256 E HA -0.133 4.218 4.350 0.002 0.000 0.192 256 E C 1.672 178.244 176.600 -0.046 0.000 0.991 256 E CA 1.302 57.599 56.400 -0.171 0.000 0.799 256 E CB -0.267 29.237 29.700 -0.327 0.000 0.748 256 E HN 0.556 nan 8.360 nan 0.000 0.449 257 F N 1.683 121.634 119.950 0.002 0.000 2.186 257 F HA -0.103 4.424 4.527 0.001 0.000 0.299 257 F C 1.992 177.828 175.800 0.060 0.000 1.090 257 F CA 0.730 58.738 58.000 0.013 0.000 1.307 257 F CB -0.700 38.272 39.000 -0.047 0.000 1.019 257 F HN -0.084 nan 8.300 nan 0.000 0.489 258 D N 0.315 120.833 120.400 0.197 0.000 2.149 258 D HA -0.159 4.482 4.640 0.002 0.000 0.198 258 D C 2.360 178.754 176.300 0.157 0.000 0.990 258 D CA 1.408 55.502 54.000 0.156 0.000 0.839 258 D CB -0.511 40.335 40.800 0.077 0.000 0.948 258 D HN 0.232 nan 8.370 nan 0.000 0.460 259 A N 0.403 123.289 122.820 0.110 0.000 1.902 259 A HA -0.130 4.191 4.320 0.002 0.000 0.217 259 A C 2.506 180.132 177.584 0.070 0.000 1.181 259 A CA 1.207 53.284 52.037 0.067 0.000 0.623 259 A CB -0.594 18.433 19.000 0.045 0.000 0.818 259 A HN 0.164 nan 8.150 nan 0.000 0.443 260 V N -1.662 118.350 119.914 0.163 0.000 2.379 260 V HA -0.244 3.877 4.120 0.002 0.000 0.245 260 V C 2.303 178.519 176.094 0.203 0.000 1.044 260 V CA 1.861 64.293 62.300 0.221 0.000 1.036 260 V CB -1.085 30.922 31.823 0.307 0.000 0.664 260 V HN 0.692 nan 8.190 nan 0.000 0.453 261 Y N 1.455 121.815 120.300 0.101 0.000 2.128 261 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 261 Y C 2.695 178.613 175.900 0.029 0.000 1.154 261 Y CA 2.372 60.513 58.100 0.068 0.000 1.149 261 Y CB -0.208 38.284 38.460 0.053 0.000 0.976 261 Y HN 0.266 nan 8.280 nan 0.000 0.505 262 N N 0.060 118.803 118.700 0.070 0.000 2.270 262 N HA -0.181 4.560 4.740 0.002 0.000 0.181 262 N C 1.804 177.220 175.510 -0.156 0.000 1.016 262 N CA 1.213 54.241 53.050 -0.036 0.000 0.870 262 N CB -0.092 38.420 38.487 0.041 0.000 0.979 262 N HN 0.243 nan 8.380 nan 0.000 0.431 263 K N -0.165 120.096 120.400 -0.231 0.000 2.044 263 K HA 0.021 4.342 4.320 0.002 0.000 0.204 263 K C 1.259 177.552 176.600 -0.511 0.000 1.049 263 K CA 1.400 57.406 56.287 -0.469 0.000 0.945 263 K CB -0.193 31.847 32.500 -0.767 0.000 0.724 263 K HN 0.068 nan 8.250 nan 0.000 0.440 264 F N -1.114 118.793 119.950 -0.071 0.000 2.485 264 F HA 0.168 4.696 4.527 0.002 0.000 0.274 264 F C 2.102 177.813 175.800 -0.148 0.000 0.963 264 F CA 0.167 58.118 58.000 -0.081 0.000 1.169 264 F CB -0.783 38.193 39.000 -0.040 0.000 1.145 264 F HN -0.296 nan 8.300 nan 0.000 0.682 265 V N 1.031 120.950 119.914 0.008 0.000 2.332 265 V HA -0.318 3.804 4.120 0.002 0.000 0.248 265 V C 2.365 178.269 176.094 -0.317 0.000 1.055 265 V CA 2.260 64.480 62.300 -0.133 0.000 1.038 265 V CB -0.813 30.952 31.823 -0.098 0.000 0.651 265 V HN 0.316 nan 8.190 nan 0.000 0.450 266 K N 0.579 120.596 120.400 -0.638 0.000 2.211 266 K HA -0.191 4.130 4.320 0.002 0.000 0.204 266 K C 1.361 177.829 176.600 -0.220 0.000 1.047 266 K CA 2.036 57.987 56.287 -0.559 0.000 0.935 266 K CB -0.243 31.906 32.500 -0.586 0.000 0.728 266 K HN 0.628 nan 8.250 nan 0.000 0.452 267 N N -0.942 117.668 118.700 -0.151 0.000 2.268 267 N HA 0.118 4.859 4.740 0.002 0.000 0.204 267 N C 0.183 175.677 175.510 -0.027 0.000 1.124 267 N CA 0.312 53.323 53.050 -0.065 0.000 0.838 267 N CB 1.173 39.635 38.487 -0.043 0.000 0.994 267 N HN 0.366 nan 8.380 nan 0.000 0.489 268 G N 1.382 110.161 108.800 -0.036 0.000 2.159 268 G HA2 -0.316 3.645 3.960 0.002 0.000 0.256 268 G HA3 -0.316 3.645 3.960 0.002 0.000 0.256 268 G C 0.186 175.093 174.900 0.011 0.000 0.977 268 G CA -0.177 44.917 45.100 -0.010 0.000 0.652 268 G HN 0.317 nan 8.290 nan 0.000 0.531 269 R N 1.058 121.580 120.500 0.036 0.000 2.198 269 R HA 0.719 5.060 4.340 0.002 0.000 0.339 269 R C 0.661 176.969 176.300 0.013 0.000 1.020 269 R CA 0.403 56.530 56.100 0.045 0.000 0.864 269 R CB 0.222 30.605 30.300 0.139 0.000 1.105 269 R HN 0.764 nan 8.270 nan 0.000 0.463 270 A N 3.316 126.119 122.820 -0.028 0.000 2.351 270 A HA 0.546 4.867 4.320 0.002 0.000 0.257 270 A C -0.750 176.779 177.584 -0.092 0.000 1.087 270 A CA -0.424 51.586 52.037 -0.045 0.000 0.798 270 A CB 0.838 19.807 19.000 -0.052 0.000 1.033 270 A HN 0.527 nan 8.150 nan 0.000 0.488 271 V N 1.913 121.786 119.914 -0.067 0.000 2.686 271 V HA 0.422 4.543 4.120 0.002 0.000 0.306 271 V C -0.663 175.405 176.094 -0.043 0.000 1.065 271 V CA -0.536 61.716 62.300 -0.079 0.000 0.894 271 V CB 1.733 33.546 31.823 -0.017 0.000 1.004 271 V HN 0.666 nan 8.190 nan 0.000 0.424 272 V N 5.554 125.447 119.914 -0.035 0.000 2.417 272 V HA 0.468 4.589 4.120 0.002 0.000 0.291 272 V C 0.030 176.158 176.094 0.057 0.000 1.024 272 V CA -0.444 61.857 62.300 0.003 0.000 0.861 272 V CB 1.918 33.741 31.823 0.000 0.000 0.985 272 V HN 0.738 nan 8.190 nan 0.000 0.436 273 I N 4.713 125.334 120.570 0.084 0.000 2.293 273 I HA 0.158 4.329 4.170 0.002 0.000 0.299 273 I C 1.723 177.916 176.117 0.127 0.000 1.153 273 I CA 0.291 61.674 61.300 0.138 0.000 1.302 273 I CB 0.533 38.640 38.000 0.178 0.000 1.460 273 I HN 0.803 nan 8.210 nan 0.000 0.552 274 G N 5.314 114.224 108.800 0.183 0.000 2.471 274 G HA2 -0.061 3.901 3.960 0.002 0.000 0.219 274 G HA3 -0.061 3.901 3.960 0.002 0.000 0.219 274 G C 0.527 175.386 174.900 -0.068 0.000 1.125 274 G CA 0.356 45.538 45.100 0.136 0.000 0.775 274 G HN 0.591 nan 8.290 nan 0.000 0.548 275 E N -0.877 119.171 120.200 -0.253 0.000 2.331 275 E HA 0.557 4.909 4.350 0.002 0.000 0.275 275 E C -0.761 175.389 176.600 -0.750 0.000 0.895 275 E CA -0.785 55.301 56.400 -0.524 0.000 0.753 275 E CB 2.300 31.499 29.700 -0.834 0.000 1.216 275 E HN 0.224 nan 8.360 nan 0.000 0.434 276 M N 0.059 119.071 119.600 -0.979 0.000 3.147 276 M HA 0.824 5.305 4.480 0.002 0.000 0.276 276 M C -0.488 175.083 176.300 -1.214 0.000 1.211 276 M CA -0.451 54.137 55.300 -1.188 0.000 0.820 276 M CB 1.000 33.200 32.600 -0.666 0.000 1.621 276 M HN 0.627 nan 8.290 nan 0.000 0.507 277 G N -0.148 108.040 108.800 -1.021 0.000 2.361 277 G HA2 0.555 4.516 3.960 0.002 0.000 0.331 277 G HA3 0.555 4.516 3.960 0.002 0.000 0.331 277 G C -1.620 173.108 174.900 -0.287 0.000 1.324 277 G CA -0.295 43.981 45.100 -1.374 0.000 0.984 277 G HN 2.034 nan 8.290 nan 0.000 0.586 278 S N -1.088 114.539 115.700 -0.122 0.000 2.548 278 S HA 0.805 5.276 4.470 0.002 0.000 0.286 278 S C 0.208 174.753 174.600 -0.092 0.000 1.098 278 S CA -0.237 57.955 58.200 -0.012 0.000 0.930 278 S CB 1.748 64.868 63.200 -0.133 0.000 1.070 278 S HN 1.848 nan 8.310 nan 0.000 0.480 279 I N -0.190 120.091 120.570 -0.480 0.000 3.156 279 I HA 0.543 4.714 4.170 0.002 0.000 0.306 279 I C 0.044 175.971 176.117 -0.316 0.000 1.048 279 I CA -0.804 60.145 61.300 -0.585 0.000 1.207 279 I CB 0.488 38.049 38.000 -0.731 0.000 1.456 279 I HN 0.612 nan 8.210 nan 0.000 0.616 280 N N 2.128 120.673 118.700 -0.259 0.000 2.500 280 N HA 0.219 4.961 4.740 0.002 0.000 0.236 280 N C -0.789 174.623 175.510 -0.164 0.000 1.022 280 N CA -0.240 52.712 53.050 -0.162 0.000 0.935 280 N CB 0.524 38.932 38.487 -0.131 0.000 1.147 280 N HN 0.569 nan 8.380 nan 0.000 0.512 281 K N 2.478 122.793 120.400 -0.143 0.000 2.832 281 K HA 0.200 4.521 4.320 0.002 0.000 0.211 281 K C -0.254 176.317 176.600 -0.048 0.000 1.112 281 K CA -0.254 55.968 56.287 -0.109 0.000 1.108 281 K CB -0.332 32.090 32.500 -0.129 0.000 0.899 281 K HN 0.604 nan 8.250 nan 0.000 0.464 282 N N 2.672 121.349 118.700 -0.038 0.000 2.716 282 N HA -0.192 4.549 4.740 0.002 0.000 0.250 282 N C -0.941 174.583 175.510 0.024 0.000 1.033 282 N CA 0.615 53.662 53.050 -0.006 0.000 0.727 282 N CB -0.535 37.948 38.487 -0.007 0.000 0.950 282 N HN 0.457 nan 8.380 nan 0.000 0.541 283 N N -1.893 116.831 118.700 0.040 0.000 2.679 283 N HA 0.153 4.895 4.740 0.002 0.000 0.302 283 N C 0.369 175.959 175.510 0.133 0.000 1.941 283 N CA -0.398 52.709 53.050 0.096 0.000 0.875 283 N CB 0.353 38.917 38.487 0.129 0.000 1.278 283 N HN -0.056 nan 8.380 nan 0.000 0.490 284 T N 0.420 115.036 114.554 0.103 0.000 2.652 284 T HA -0.130 4.221 4.350 0.002 0.000 0.267 284 T C 1.959 176.745 174.700 0.144 0.000 1.039 284 T CA 2.149 64.316 62.100 0.112 0.000 1.153 284 T CB -0.184 68.731 68.868 0.079 0.000 0.863 284 T HN 0.578 nan 8.240 nan 0.000 0.428 285 A N 1.341 124.241 122.820 0.133 0.000 1.940 285 A HA 0.060 4.381 4.320 0.002 0.000 0.219 285 A C 2.603 180.303 177.584 0.193 0.000 1.176 285 A CA 2.031 54.152 52.037 0.140 0.000 0.631 285 A CB -1.058 18.009 19.000 0.113 0.000 0.814 285 A HN 0.531 nan 8.150 nan 0.000 0.446 286 A N -0.379 122.584 122.820 0.239 0.000 1.897 286 A HA -0.100 4.221 4.320 0.002 0.000 0.215 286 A C 2.216 180.050 177.584 0.417 0.000 1.181 286 A CA 1.346 53.574 52.037 0.318 0.000 0.620 286 A CB -0.414 18.824 19.000 0.397 0.000 0.821 286 A HN 0.541 nan 8.150 nan 0.000 0.443 287 R N -0.639 120.134 120.500 0.455 0.000 2.120 287 R HA -0.054 4.287 4.340 0.002 0.000 0.234 287 R C 1.943 178.453 176.300 0.350 0.000 1.123 287 R CA 1.255 57.636 56.100 0.468 0.000 0.975 287 R CB -0.456 30.035 30.300 0.318 0.000 0.866 287 R HN 0.389 nan 8.270 nan 0.000 0.446 288 V N 0.435 120.501 119.914 0.254 0.000 2.307 288 V HA -0.232 3.889 4.120 0.002 0.000 0.245 288 V C 2.096 178.318 176.094 0.214 0.000 1.045 288 V CA 2.203 64.621 62.300 0.197 0.000 1.024 288 V CB -0.484 31.426 31.823 0.145 0.000 0.651 288 V HN 0.391 nan 8.190 nan 0.000 0.449 289 T N -0.909 113.789 114.554 0.240 0.000 2.684 289 T HA -0.263 4.088 4.350 0.002 0.000 0.267 289 T C 1.866 176.705 174.700 0.232 0.000 1.036 289 T CA 1.891 64.161 62.100 0.284 0.000 1.148 289 T CB -0.488 68.592 68.868 0.354 0.000 0.863 289 T HN 0.614 nan 8.240 nan 0.000 0.436 290 H N 1.432 120.468 119.070 -0.057 0.000 2.319 290 H HA -0.047 4.511 4.556 0.002 0.000 0.299 290 H C 2.418 177.677 175.328 -0.114 0.000 1.092 290 H CA 1.787 57.455 56.048 -0.633 0.000 1.302 290 H CB -0.353 29.041 29.762 -0.614 0.000 1.373 290 H HN 0.350 nan 8.280 nan 0.000 0.497 291 A N 0.893 123.815 122.820 0.171 0.000 1.877 291 A HA -0.196 4.125 4.320 0.002 0.000 0.216 291 A C 2.447 180.220 177.584 0.316 0.000 1.186 291 A CA 1.779 53.993 52.037 0.295 0.000 0.620 291 A CB -0.669 18.554 19.000 0.372 0.000 0.822 291 A HN 0.681 nan 8.150 nan 0.000 0.443 292 E N -1.828 118.507 120.200 0.225 0.000 2.047 292 E HA -0.220 4.131 4.350 0.002 0.000 0.191 292 E C 1.875 178.573 176.600 0.164 0.000 0.987 292 E CA 1.284 57.790 56.400 0.177 0.000 0.799 292 E CB -0.312 29.478 29.700 0.149 0.000 0.752 292 E HN 0.689 nan 8.360 nan 0.000 0.449 293 Y N -0.243 120.111 120.300 0.089 0.000 2.181 293 Y HA -0.285 4.265 4.550 0.001 0.000 0.288 293 Y C 2.091 178.061 175.900 0.116 0.000 1.146 293 Y CA 1.982 60.154 58.100 0.120 0.000 1.164 293 Y CB -0.406 38.211 38.460 0.262 0.000 0.982 293 Y HN 0.199 nan 8.280 nan 0.000 0.515 294 Y N 0.189 120.479 120.300 -0.017 0.000 2.081 294 Y HA -0.314 4.238 4.550 0.003 0.000 0.280 294 Y C 2.491 178.415 175.900 0.040 0.000 1.163 294 Y CA 1.808 59.931 58.100 0.039 0.000 1.135 294 Y CB -1.010 37.376 38.460 -0.124 0.000 0.970 294 Y HN 0.165 nan 8.280 nan 0.000 0.498 295 A N 0.763 123.790 122.820 0.345 0.000 1.877 295 A HA -0.240 4.081 4.320 0.002 0.000 0.216 295 A C 2.260 179.785 177.584 -0.099 0.000 1.186 295 A CA 2.357 54.448 52.037 0.089 0.000 0.620 295 A CB -0.769 18.147 19.000 -0.140 0.000 0.822 295 A HN 0.643 nan 8.150 nan 0.000 0.443 296 K N -1.142 119.174 120.400 -0.139 0.000 2.167 296 K HA -0.004 4.317 4.320 0.002 0.000 0.203 296 K C 2.137 178.577 176.600 -0.267 0.000 1.052 296 K CA 1.527 57.692 56.287 -0.202 0.000 0.956 296 K CB -0.405 31.989 32.500 -0.177 0.000 0.735 296 K HN 0.259 nan 8.250 nan 0.000 0.451 297 S N 0.879 116.362 115.700 -0.361 0.000 2.356 297 S HA -0.097 4.375 4.470 0.002 0.000 0.223 297 S C 2.197 176.635 174.600 -0.269 0.000 1.032 297 S CA 1.160 59.200 58.200 -0.266 0.000 1.005 297 S CB -0.430 62.674 63.200 -0.159 0.000 0.867 297 S HN 0.515 nan 8.310 nan 0.000 0.449 298 A N 1.344 123.823 122.820 -0.568 0.000 1.883 298 A HA -0.123 4.198 4.320 0.002 0.000 0.217 298 A C 2.088 179.421 177.584 -0.418 0.000 1.186 298 A CA 2.204 53.686 52.037 -0.925 0.000 0.624 298 A CB -0.784 17.714 19.000 -0.837 0.000 0.822 298 A HN 0.508 nan 8.150 nan 0.000 0.444 299 K N 0.204 120.440 120.400 -0.275 0.000 2.147 299 K HA 0.068 4.389 4.320 0.002 0.000 0.205 299 K C 1.773 178.282 176.600 -0.152 0.000 1.049 299 K CA 1.404 57.581 56.287 -0.184 0.000 0.936 299 K CB -0.575 31.826 32.500 -0.165 0.000 0.722 299 K HN 0.350 nan 8.250 nan 0.000 0.446 300 A N -0.076 122.642 122.820 -0.170 0.000 2.168 300 A HA -0.010 4.311 4.320 0.002 0.000 0.215 300 A C 1.394 178.876 177.584 -0.170 0.000 1.152 300 A CA 0.960 52.907 52.037 -0.150 0.000 0.716 300 A CB -0.194 18.716 19.000 -0.150 0.000 0.794 300 A HN 0.218 nan 8.150 nan 0.000 0.465 301 R N -1.546 118.866 120.500 -0.146 0.000 2.546 301 R HA 0.334 4.676 4.340 0.002 0.000 0.320 301 R C 1.060 177.437 176.300 0.128 0.000 1.021 301 R CA 0.696 56.765 56.100 -0.052 0.000 1.088 301 R CB 0.213 30.519 30.300 0.009 0.000 1.278 301 R HN 0.550 nan 8.270 nan 0.000 0.557 302 G N 0.433 109.248 108.800 0.025 0.000 2.148 302 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 302 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 302 G C -0.048 174.839 174.900 -0.023 0.000 0.981 302 G CA -0.024 45.093 45.100 0.030 0.000 0.670 302 G HN 0.208 nan 8.290 nan 0.000 0.528 303 L N 0.623 121.800 121.223 -0.076 0.000 2.325 303 L HA 0.620 4.961 4.340 0.002 0.000 0.279 303 L C 0.339 177.149 176.870 -0.101 0.000 1.054 303 L CA -0.611 54.173 54.840 -0.094 0.000 0.804 303 L CB 1.749 43.708 42.059 -0.167 0.000 1.200 303 L HN 0.037 nan 8.230 nan 0.000 0.436 304 T N 3.574 118.090 114.554 -0.062 0.000 2.770 304 T HA 0.389 4.740 4.350 0.002 0.000 0.297 304 T C -2.474 172.248 174.700 0.037 0.000 0.997 304 T CA -1.179 60.896 62.100 -0.041 0.000 0.949 304 T CB 1.376 70.206 68.868 -0.064 0.000 0.941 304 T HN 0.335 nan 8.240 nan 0.000 0.457 305 P HA 0.559 nan 4.420 nan 0.000 0.284 305 P C -0.873 176.627 177.300 0.333 0.000 1.258 305 P CA -0.677 62.570 63.100 0.245 0.000 0.824 305 P CB 1.156 33.105 31.700 0.416 0.000 1.038 306 I N 1.362 122.103 120.570 0.285 0.000 2.468 306 I HA 0.239 4.410 4.170 0.002 0.000 0.285 306 I C -0.013 176.226 176.117 0.204 0.000 1.039 306 I CA -0.793 60.690 61.300 0.304 0.000 1.074 306 I CB 1.712 39.819 38.000 0.178 0.000 1.228 306 I HN 0.355 nan 8.210 nan 0.000 0.436 307 W N 7.487 128.856 121.300 0.114 0.000 2.251 307 W HA 0.021 4.681 4.660 0.001 0.000 0.327 307 W C -0.359 176.058 176.519 -0.171 0.000 1.361 307 W CA -0.192 57.086 57.345 -0.112 0.000 1.234 307 W CB 1.197 30.603 29.460 -0.091 0.000 1.212 307 W HN 0.641 nan 8.180 nan 0.000 0.557 308 W N 9.007 129.976 121.300 -0.551 0.000 2.481 308 W HA 0.094 4.755 4.660 0.001 0.000 0.320 308 W C -0.690 175.769 176.519 -0.101 0.000 1.209 308 W CA -0.033 57.079 57.345 -0.388 0.000 1.400 308 W CB 0.436 29.624 29.460 -0.453 0.000 1.361 308 W HN 0.282 nan 8.180 nan 0.000 0.456 309 D N 5.786 125.745 120.400 -0.735 0.000 2.441 309 D HA 0.012 4.653 4.640 0.002 0.000 0.231 309 D C 0.732 176.566 176.300 -0.777 0.000 1.073 309 D CA -0.167 53.535 54.000 -0.496 0.000 0.850 309 D CB 0.693 41.176 40.800 -0.528 0.000 1.062 309 D HN 0.481 nan 8.370 nan 0.000 0.524 310 N N 2.668 121.120 118.700 -0.412 0.000 2.270 310 N HA 0.123 4.864 4.740 0.002 0.000 0.198 310 N C 1.308 176.842 175.510 0.040 0.000 1.117 310 N CA 0.272 53.196 53.050 -0.211 0.000 0.845 310 N CB 0.414 38.995 38.487 0.157 0.000 0.980 310 N HN 0.525 nan 8.380 nan 0.000 0.486 311 G N -0.625 108.226 108.800 0.085 0.000 2.162 311 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 311 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 311 G C -0.743 174.290 174.900 0.221 0.000 0.976 311 G CA 0.526 45.713 45.100 0.145 0.000 0.655 311 G HN 0.529 nan 8.290 nan 0.000 0.533 312 Y N 1.389 121.741 120.300 0.088 0.000 2.328 312 Y HA 0.558 5.109 4.550 0.002 0.000 0.333 312 Y C 0.765 176.711 175.900 0.077 0.000 0.958 312 Y CA -1.411 56.733 58.100 0.073 0.000 1.167 312 Y CB 1.849 40.355 38.460 0.077 0.000 1.151 312 Y HN 0.450 nan 8.280 nan 0.000 0.470 313 S N 2.918 118.525 115.700 -0.156 0.000 2.937 313 S HA 0.206 4.677 4.470 0.002 0.000 0.252 313 S C -0.670 173.774 174.600 -0.260 0.000 1.022 313 S CA -0.335 57.766 58.200 -0.164 0.000 1.079 313 S CB -0.493 62.701 63.200 -0.010 0.000 1.035 313 S HN 0.233 nan 8.310 nan 0.000 0.594 314 V N 3.360 122.992 119.914 -0.471 0.000 2.450 314 V HA 0.443 4.564 4.120 0.002 0.000 0.281 314 V C 1.131 177.070 176.094 -0.258 0.000 1.019 314 V CA 0.065 62.181 62.300 -0.307 0.000 1.062 314 V CB -0.519 31.144 31.823 -0.268 0.000 0.979 314 V HN 0.679 nan 8.190 nan 0.000 0.477 315 A N 4.774 127.506 122.820 -0.146 0.000 2.546 315 A HA 0.473 4.794 4.320 0.002 0.000 0.243 315 A C 1.577 179.097 177.584 -0.106 0.000 1.063 315 A CA 0.590 52.559 52.037 -0.114 0.000 0.757 315 A CB -0.378 18.584 19.000 -0.064 0.000 0.991 315 A HN 2.173 nan 8.150 nan 0.000 0.503 316 G N 1.418 110.152 108.800 -0.110 0.000 2.176 316 G HA2 -0.188 3.773 3.960 0.002 0.000 0.253 316 G HA3 -0.188 3.773 3.960 0.002 0.000 0.253 316 G C 0.168 175.016 174.900 -0.086 0.000 0.979 316 G CA 0.590 45.639 45.100 -0.085 0.000 0.641 316 G HN 0.757 nan 8.290 nan 0.000 0.530 317 K N 0.433 120.757 120.400 -0.126 0.000 2.203 317 K HA 0.787 5.108 4.320 0.002 0.000 0.251 317 K C 0.625 177.159 176.600 -0.111 0.000 0.944 317 K CA -0.011 56.224 56.287 -0.086 0.000 0.829 317 K CB 1.851 34.316 32.500 -0.059 0.000 1.125 317 K HN 0.621 nan 8.250 nan 0.000 0.430 318 A N 1.662 124.459 122.820 -0.039 0.000 2.466 318 A HA 0.109 4.430 4.320 0.002 0.000 0.238 318 A C 0.286 177.859 177.584 -0.018 0.000 1.074 318 A CA 0.327 52.331 52.037 -0.056 0.000 0.774 318 A CB -0.065 18.932 19.000 -0.005 0.000 1.015 318 A HN 0.825 nan 8.150 nan 0.000 0.498 319 E N -1.187 118.941 120.200 -0.120 0.000 3.286 319 E HA -0.166 4.185 4.350 0.002 0.000 0.292 319 E C 0.364 176.959 176.600 -0.009 0.000 0.928 319 E CA 1.488 57.892 56.400 0.007 0.000 0.982 319 E CB -2.593 27.244 29.700 0.228 0.000 1.500 319 E HN 1.084 nan 8.360 nan 0.000 0.441 320 T N -1.777 112.586 114.554 -0.319 0.000 4.098 320 T HA 0.431 4.782 4.350 0.002 0.000 0.291 320 T C 0.952 175.522 174.700 -0.217 0.000 1.440 320 T CA -0.461 61.455 62.100 -0.307 0.000 1.164 320 T CB -1.073 67.516 68.868 -0.465 0.000 1.313 320 T HN 0.034 nan 8.240 nan 0.000 0.951 321 F N 1.353 121.410 119.950 0.178 0.000 2.664 321 F HA 0.301 4.829 4.527 0.002 0.000 0.296 321 F C 2.060 178.090 175.800 0.382 0.000 1.125 321 F CA -0.644 57.527 58.000 0.285 0.000 1.444 321 F CB -0.229 38.966 39.000 0.324 0.000 1.114 321 F HN 0.552 nan 8.300 nan 0.000 0.576 322 G N 1.533 110.562 108.800 0.381 0.000 2.305 322 G HA2 0.249 4.210 3.960 0.002 0.000 0.243 322 G HA3 0.249 4.210 3.960 0.002 0.000 0.243 322 G C 0.807 175.888 174.900 0.301 0.000 1.288 322 G CA -0.086 45.198 45.100 0.307 0.000 0.901 322 G HN 0.534 nan 8.290 nan 0.000 0.516 323 I N -0.051 120.727 120.570 0.347 0.000 4.456 323 I HA 0.480 4.651 4.170 0.002 0.000 0.329 323 I C 0.044 176.428 176.117 0.446 0.000 1.313 323 I CA -0.480 61.013 61.300 0.321 0.000 1.205 323 I CB 0.402 38.489 38.000 0.145 0.000 1.179 323 I HN 0.293 nan 8.210 nan 0.000 0.419 324 F N 3.534 123.588 119.950 0.172 0.000 2.421 324 F HA 0.503 5.031 4.527 0.002 0.000 0.337 324 F C 0.019 175.709 175.800 -0.183 0.000 1.105 324 F CA -1.147 56.676 58.000 -0.294 0.000 1.049 324 F CB 0.934 39.542 39.000 -0.653 0.000 1.139 324 F HN -0.092 nan 8.300 nan 0.000 0.479 325 N N 5.931 124.059 118.700 -0.953 0.000 2.469 325 N HA 0.162 4.903 4.740 0.002 0.000 0.239 325 N C 0.743 175.613 175.510 -1.066 0.000 1.053 325 N CA -0.003 52.608 53.050 -0.731 0.000 0.937 325 N CB 0.556 38.777 38.487 -0.443 0.000 1.163 325 N HN 0.793 nan 8.380 nan 0.000 0.509 326 R N 1.326 121.447 120.500 -0.632 0.000 2.148 326 R HA 0.007 4.349 4.340 0.002 0.000 0.223 326 R C 1.593 177.734 176.300 -0.265 0.000 1.088 326 R CA 0.816 56.671 56.100 -0.407 0.000 0.985 326 R CB 0.187 30.453 30.300 -0.057 0.000 0.880 326 R HN 0.438 nan 8.270 nan 0.000 0.451 327 S N 1.660 117.225 115.700 -0.225 0.000 2.368 327 S HA -0.101 4.370 4.470 0.002 0.000 0.224 327 S C 1.261 175.765 174.600 -0.160 0.000 1.029 327 S CA 1.625 59.737 58.200 -0.146 0.000 0.988 327 S CB -0.109 63.029 63.200 -0.103 0.000 0.838 327 S HN 0.522 nan 8.310 nan 0.000 0.462 328 N N 0.134 118.701 118.700 -0.223 0.000 2.200 328 N HA 0.204 4.945 4.740 0.002 0.000 0.224 328 N C -0.094 175.281 175.510 -0.225 0.000 1.179 328 N CA -0.188 52.754 53.050 -0.181 0.000 0.877 328 N CB -0.105 38.304 38.487 -0.130 0.000 1.072 328 N HN 0.023 nan 8.380 nan 0.000 0.519 329 L N 0.288 121.282 121.223 -0.382 0.000 4.040 329 L HA -0.190 4.151 4.340 0.002 0.000 0.410 329 L C 0.013 176.704 176.870 -0.299 0.000 1.187 329 L CA 1.300 55.938 54.840 -0.337 0.000 0.956 329 L CB -2.977 39.029 42.059 -0.088 0.000 2.022 329 L HN 0.704 nan 8.230 nan 0.000 0.897 330 T N -5.212 109.085 114.554 -0.429 0.000 2.919 330 T HA 0.671 5.022 4.350 0.002 0.000 0.282 330 T C -0.347 174.116 174.700 -0.396 0.000 1.020 330 T CA -0.743 61.221 62.100 -0.226 0.000 0.994 330 T CB 1.338 70.158 68.868 -0.080 0.000 1.180 330 T HN 0.150 nan 8.240 nan 0.000 0.566 331 W N 1.057 122.362 121.300 0.009 0.000 2.335 331 W HA 0.406 5.068 4.660 0.003 0.000 0.307 331 W C 0.527 177.045 176.519 -0.002 0.000 1.117 331 W CA -0.609 56.768 57.345 0.054 0.000 1.228 331 W CB 0.884 30.407 29.460 0.104 0.000 1.240 331 W HN 0.707 nan 8.180 nan 0.000 0.468 332 D N 2.590 123.079 120.400 0.148 0.000 2.264 332 D HA -0.045 4.596 4.640 0.002 0.000 0.208 332 D C 0.905 177.284 176.300 0.131 0.000 0.966 332 D CA 0.979 55.036 54.000 0.095 0.000 0.864 332 D CB 0.240 41.070 40.800 0.050 0.000 0.933 332 D HN 0.298 nan 8.370 nan 0.000 0.499 333 A N 0.788 123.730 122.820 0.203 0.000 3.204 333 A HA 0.319 4.640 4.320 0.002 0.000 0.327 333 A C -1.659 175.995 177.584 0.116 0.000 0.998 333 A CA -0.927 51.189 52.037 0.132 0.000 0.891 333 A CB 0.871 19.927 19.000 0.093 0.000 1.061 333 A HN -0.116 nan 8.150 nan 0.000 0.478 334 P HA -0.210 nan 4.420 nan 0.000 0.215 334 P C 0.994 178.259 177.300 -0.059 0.000 1.153 334 P CA 1.457 64.579 63.100 0.038 0.000 0.853 334 P CB 0.398 32.143 31.700 0.076 0.000 0.788 335 E N -0.385 119.810 120.200 -0.009 0.000 2.072 335 E HA -0.074 4.277 4.350 0.002 0.000 0.190 335 E C 2.182 178.772 176.600 -0.016 0.000 0.982 335 E CA 0.751 57.145 56.400 -0.010 0.000 0.803 335 E CB -0.518 29.197 29.700 0.025 0.000 0.755 335 E HN 0.009 nan 8.360 nan 0.000 0.453 336 V N 1.746 121.652 119.914 -0.014 0.000 2.295 336 V HA -0.280 3.842 4.120 0.002 0.000 0.246 336 V C 2.334 178.353 176.094 -0.126 0.000 1.049 336 V CA 1.576 63.858 62.300 -0.031 0.000 1.024 336 V CB -0.427 31.373 31.823 -0.039 0.000 0.648 336 V HN 0.402 nan 8.190 nan 0.000 0.447 337 M N 0.394 119.864 119.600 -0.217 0.000 2.080 337 M HA -0.220 4.261 4.480 0.002 0.000 0.260 337 M C 2.174 178.329 176.300 -0.241 0.000 1.068 337 M CA 2.061 57.179 55.300 -0.303 0.000 1.109 337 M CB -0.727 31.504 32.600 -0.616 0.000 1.342 337 M HN 0.287 nan 8.290 nan 0.000 0.405 338 K N -0.164 120.097 120.400 -0.233 0.000 2.148 338 K HA -0.038 4.283 4.320 0.002 0.000 0.204 338 K C 2.026 178.563 176.600 -0.105 0.000 1.050 338 K CA 1.323 57.494 56.287 -0.194 0.000 0.942 338 K CB -0.250 32.158 32.500 -0.154 0.000 0.724 338 K HN 0.464 nan 8.250 nan 0.000 0.446 339 A N 0.897 123.699 122.820 -0.030 0.000 1.929 339 A HA -0.138 4.183 4.320 0.002 0.000 0.216 339 A C 1.942 179.573 177.584 0.078 0.000 1.176 339 A CA 0.895 52.952 52.037 0.033 0.000 0.628 339 A CB -0.565 18.485 19.000 0.084 0.000 0.816 339 A HN 0.299 nan 8.150 nan 0.000 0.444 340 F N 1.135 121.042 119.950 -0.072 0.000 2.069 340 F HA -0.186 4.343 4.527 0.002 0.000 0.298 340 F C 2.007 177.736 175.800 -0.119 0.000 1.113 340 F CA 1.422 59.398 58.000 -0.040 0.000 1.214 340 F CB -0.240 38.751 39.000 -0.015 0.000 0.978 340 F HN 0.139 nan 8.300 nan 0.000 0.474 341 I N 0.709 121.112 120.570 -0.278 0.000 2.208 341 I HA -0.300 3.871 4.170 0.002 0.000 0.245 341 I C 2.435 178.371 176.117 -0.301 0.000 1.097 341 I CA 1.524 62.557 61.300 -0.445 0.000 1.363 341 I CB -1.477 36.241 38.000 -0.471 0.000 1.051 341 I HN 0.247 nan 8.210 nan 0.000 0.413 342 K N 1.039 121.324 120.400 -0.191 0.000 2.097 342 K HA -0.147 4.174 4.320 0.002 0.000 0.206 342 K C 2.096 178.623 176.600 -0.121 0.000 1.049 342 K CA 1.595 57.803 56.287 -0.132 0.000 0.933 342 K CB -0.343 32.111 32.500 -0.077 0.000 0.717 342 K HN 0.359 nan 8.250 nan 0.000 0.442 343 G N 1.176 109.907 108.800 -0.115 0.000 2.471 343 G HA2 -0.142 3.819 3.960 0.002 0.000 0.219 343 G HA3 -0.142 3.819 3.960 0.002 0.000 0.219 343 G C 1.395 176.198 174.900 -0.162 0.000 1.125 343 G CA 0.232 45.272 45.100 -0.100 0.000 0.775 343 G HN 0.196 nan 8.290 nan 0.000 0.548 344 I N 1.133 121.557 120.570 -0.243 0.000 2.439 344 I HA 0.094 4.265 4.170 0.002 0.000 0.251 344 I C 2.016 178.024 176.117 -0.181 0.000 1.139 344 I CA 1.345 62.492 61.300 -0.255 0.000 1.438 344 I CB -1.474 36.312 38.000 -0.355 0.000 1.085 344 I HN 0.337 nan 8.210 nan 0.000 0.427 345 G N 0.222 108.926 108.800 -0.161 0.000 2.645 345 G HA2 0.003 3.965 3.960 0.002 0.000 0.239 345 G HA3 0.003 3.965 3.960 0.002 0.000 0.239 345 G C 0.082 174.913 174.900 -0.114 0.000 1.331 345 G CA -0.221 44.808 45.100 -0.120 0.000 0.890 345 G HN 0.857 nan 8.290 nan 0.000 0.572 346 G N -3.189 105.559 108.800 -0.086 0.000 2.488 346 G HA2 0.716 4.677 3.960 0.002 0.000 0.301 346 G HA3 0.716 4.677 3.960 0.002 0.000 0.301 346 G C 0.544 175.412 174.900 -0.053 0.000 1.339 346 G CA 0.924 45.981 45.100 -0.072 0.000 0.803 346 G HN 2.132 nan 8.290 nan 0.000 0.482 347 S N -1.607 114.068 115.700 -0.042 0.000 2.539 347 S HA 0.419 4.890 4.470 0.002 0.000 0.221 347 S C 1.055 175.641 174.600 -0.024 0.000 0.987 347 S CA 0.938 59.120 58.200 -0.030 0.000 0.929 347 S CB -0.085 63.101 63.200 -0.023 0.000 0.832 347 S HN 1.595 nan 8.310 nan 0.000 0.492 348 S N 0.000 115.684 115.700 -0.027 0.000 2.498 348 S HA 0.000 4.471 4.470 0.002 0.000 0.327 348 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 348 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517