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 3chx_1_B DATA FIRST_RESID 12 DATA SEQUENCE PFHSVAEAAG CVKTTDWMFL TLLFLAVLGG YHIHFMLTAG DWDFWVDWKD DATA SEQUENCE RRMWPTVVPI LGVTFAAAAQ AFFWENFKLP FGATFAVSGL LIGEWINRYC DATA SEQUENCE NFWGWTYFPI SLVFPSALVV PALWLDIIML LSGSYVITAV VGSLGWGLLF DATA SEQUENCE YPNNWPAIAA LHQATEQHGQ LMSLADLVGF HFVRTSMPEY IRMVERGTLR DATA SEQUENCE TFGKEVVPVA AFFSGFVSMM VYFLWWFVGK WYSTTKVI 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.266 177.300 -0.056 0.000 1.155 12 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 F N 0.462 120.413 119.950 0.002 0.000 2.375 13 F HA 0.328 4.855 4.527 0.000 0.000 0.333 13 F C 2.074 177.891 175.800 0.029 0.000 1.104 13 F CA -0.067 57.951 58.000 0.030 0.000 1.149 13 F CB 0.628 39.644 39.000 0.026 0.000 1.190 13 F HN 0.277 nan 8.300 nan 0.000 0.533 14 H N 1.026 120.261 119.070 0.275 0.000 3.342 14 H HA 0.017 4.573 4.556 0.000 0.000 0.313 14 H C 0.489 175.868 175.328 0.084 0.000 1.025 14 H CA 1.375 57.503 56.048 0.133 0.000 1.245 14 H CB -0.151 29.674 29.762 0.106 0.000 1.720 14 H HN 0.527 nan 8.280 nan 0.000 0.952 15 S N 0.233 116.133 115.700 0.334 0.000 2.592 15 S HA 0.094 4.564 4.470 0.000 0.000 0.271 15 S C 1.415 176.044 174.600 0.048 0.000 1.326 15 S CA -0.346 57.951 58.200 0.162 0.000 1.024 15 S CB 1.325 64.605 63.200 0.132 0.000 0.921 15 S HN 0.267 nan 8.310 nan 0.000 0.527 16 V N 0.822 120.742 119.914 0.011 0.000 3.330 16 V HA 0.048 4.168 4.120 0.000 0.000 0.273 16 V C 1.458 177.508 176.094 -0.074 0.000 1.179 16 V CA 1.411 63.688 62.300 -0.038 0.000 1.174 16 V CB -1.889 29.919 31.823 -0.025 0.000 0.794 16 V HN 0.979 nan 8.190 nan 0.000 0.527 17 A N 0.108 122.894 122.820 -0.056 0.000 3.215 17 A HA 0.602 4.922 4.320 0.000 0.000 0.320 17 A C 0.874 178.409 177.584 -0.081 0.000 1.084 17 A CA 0.289 52.285 52.037 -0.070 0.000 0.969 17 A CB 0.116 19.090 19.000 -0.042 0.000 1.064 17 A HN 0.483 nan 8.150 nan 0.000 0.513 18 E N -0.688 119.419 120.200 -0.155 0.000 1.474 18 E HA -0.051 4.299 4.350 0.000 0.000 0.228 18 E C 1.381 177.652 176.600 -0.549 0.000 1.061 18 E CA 0.807 57.102 56.400 -0.176 0.000 1.329 18 E CB -1.018 28.668 29.700 -0.022 0.000 4.423 18 E HN 0.592 nan 8.360 nan 0.000 0.784 19 A N 1.414 123.857 122.820 -0.629 0.000 2.070 19 A HA 0.160 4.481 4.320 0.000 0.000 0.220 19 A C 2.092 179.116 177.584 -0.933 0.000 1.159 19 A CA 2.186 53.458 52.037 -1.275 0.000 0.656 19 A CB -0.403 18.399 19.000 -0.330 0.000 0.800 19 A HN 0.396 nan 8.150 nan 0.000 0.453 20 A N -1.276 121.257 122.820 -0.479 0.000 2.085 20 A HA 0.437 4.757 4.320 0.000 0.000 0.208 20 A C 2.146 179.583 177.584 -0.245 0.000 1.191 20 A CA 1.180 53.049 52.037 -0.279 0.000 0.799 20 A CB -0.810 18.092 19.000 -0.162 0.000 0.877 20 A HN 0.549 nan 8.150 nan 0.000 0.473 21 G N -0.701 107.942 108.800 -0.261 0.000 2.616 21 G HA2 -0.187 3.774 3.960 0.000 0.000 0.215 21 G HA3 -0.187 3.774 3.960 0.000 0.000 0.215 21 G C 1.028 175.855 174.900 -0.121 0.000 1.284 21 G CA 1.128 46.134 45.100 -0.156 0.000 0.823 21 G HN 0.411 nan 8.290 nan 0.000 0.569 22 C N 1.365 120.592 119.300 -0.121 0.000 3.741 22 C HA 0.439 4.899 4.460 0.000 0.000 0.554 22 C C 1.370 176.439 174.990 0.132 0.000 1.199 22 C CA 0.052 59.126 59.018 0.093 0.000 1.230 22 C CB -2.314 25.653 27.740 0.378 0.000 1.459 22 C HN 0.230 nan 8.230 nan 0.000 0.640 23 V N -0.231 119.687 119.914 0.008 0.000 5.044 23 V HA 0.092 4.212 4.120 0.000 0.000 0.132 23 V C 1.841 177.973 176.094 0.063 0.000 1.180 23 V CA -0.092 62.234 62.300 0.043 0.000 1.156 23 V CB -0.463 31.326 31.823 -0.057 0.000 1.523 23 V HN 0.123 nan 8.190 nan 0.000 0.618 24 K N 1.582 121.994 120.400 0.019 0.000 2.520 24 K HA -0.130 4.190 4.320 0.000 0.000 0.197 24 K C 1.823 178.485 176.600 0.104 0.000 1.044 24 K CA 1.914 58.230 56.287 0.048 0.000 0.938 24 K CB -0.479 32.011 32.500 -0.017 0.000 0.767 24 K HN 0.831 nan 8.250 nan 0.000 0.481 25 T N -4.492 110.126 114.554 0.107 0.000 3.046 25 T HA -0.015 4.336 4.350 0.000 0.000 0.242 25 T C 2.046 176.884 174.700 0.230 0.000 1.018 25 T CA 0.919 63.117 62.100 0.163 0.000 1.131 25 T CB -0.175 68.749 68.868 0.094 0.000 0.904 25 T HN 0.002 nan 8.240 nan 0.000 0.459 26 T N 1.424 116.083 114.554 0.176 0.000 2.904 26 T HA -0.097 4.253 4.350 0.000 0.000 0.267 26 T C 1.753 176.579 174.700 0.211 0.000 1.059 26 T CA 1.624 63.822 62.100 0.163 0.000 1.137 26 T CB -0.829 68.097 68.868 0.097 0.000 0.879 26 T HN 0.455 nan 8.240 nan 0.000 0.467 27 D N -0.518 120.013 120.400 0.219 0.000 2.097 27 D HA -0.101 4.539 4.640 0.000 0.000 0.197 27 D C 1.789 178.299 176.300 0.350 0.000 0.984 27 D CA 1.042 55.209 54.000 0.277 0.000 0.826 27 D CB -0.520 40.402 40.800 0.203 0.000 0.973 27 D HN 0.549 nan 8.370 nan 0.000 0.460 28 W N 1.072 122.448 121.300 0.126 0.000 2.380 28 W HA -0.056 4.604 4.660 0.000 0.000 0.317 28 W C 2.409 179.010 176.519 0.136 0.000 1.196 28 W CA 1.854 59.256 57.345 0.094 0.000 1.307 28 W CB -0.710 28.781 29.460 0.050 0.000 1.157 28 W HN -0.062 nan 8.180 nan 0.000 0.483 29 M N -0.321 119.485 119.600 0.345 0.000 2.346 29 M HA -0.235 4.245 4.480 0.000 0.000 0.263 29 M C 1.761 178.191 176.300 0.217 0.000 1.064 29 M CA 1.701 57.130 55.300 0.215 0.000 1.083 29 M CB -1.134 31.618 32.600 0.252 0.000 1.399 29 M HN 0.143 nan 8.290 nan 0.000 0.435 30 F N 1.266 121.261 119.950 0.074 0.000 2.074 30 F HA -0.133 4.394 4.527 0.000 0.000 0.293 30 F C 2.025 177.867 175.800 0.070 0.000 1.116 30 F CA 1.417 59.466 58.000 0.082 0.000 1.212 30 F CB -1.182 37.881 39.000 0.105 0.000 0.998 30 F HN 0.192 nan 8.300 nan 0.000 0.471 31 L N 0.248 121.475 121.223 0.007 0.000 2.123 31 L HA -0.308 4.032 4.340 0.000 0.000 0.217 31 L C 2.098 178.928 176.870 -0.066 0.000 1.081 31 L CA 2.648 57.434 54.840 -0.090 0.000 0.772 31 L CB -1.426 40.550 42.059 -0.139 0.000 0.890 31 L HN 0.277 nan 8.230 nan 0.000 0.437 32 T N -0.264 114.240 114.554 -0.083 0.000 2.639 32 T HA -0.197 4.153 4.350 0.000 0.000 0.261 32 T C 1.847 176.566 174.700 0.033 0.000 1.053 32 T CA 1.481 63.585 62.100 0.006 0.000 1.158 32 T CB -0.448 68.394 68.868 -0.044 0.000 0.863 32 T HN 0.517 nan 8.240 nan 0.000 0.413 33 L N 0.785 122.006 121.223 -0.004 0.000 2.077 33 L HA -0.293 4.047 4.340 0.000 0.000 0.231 33 L C 2.224 179.072 176.870 -0.038 0.000 1.100 33 L CA 1.901 56.738 54.840 -0.004 0.000 0.819 33 L CB -0.585 41.486 42.059 0.021 0.000 0.913 33 L HN 0.312 nan 8.230 nan 0.000 0.446 34 L N -1.338 119.823 121.223 -0.104 0.000 1.933 34 L HA -0.292 4.048 4.340 0.000 0.000 0.220 34 L C 2.391 179.243 176.870 -0.029 0.000 1.078 34 L CA 1.945 56.727 54.840 -0.096 0.000 0.773 34 L CB -1.069 40.916 42.059 -0.124 0.000 0.890 34 L HN 0.357 nan 8.230 nan 0.000 0.434 35 F N 1.095 121.062 119.950 0.028 0.000 2.025 35 F HA -0.278 4.249 4.527 0.000 0.000 0.297 35 F C 1.843 177.620 175.800 -0.039 0.000 1.171 35 F CA 1.532 59.572 58.000 0.067 0.000 1.204 35 F CB -0.748 38.465 39.000 0.355 0.000 0.948 35 F HN -0.118 nan 8.300 nan 0.000 0.512 36 L N 0.128 121.158 121.223 -0.322 0.000 3.301 36 L HA -0.017 4.323 4.340 0.000 0.000 0.269 36 L C 1.052 177.791 176.870 -0.219 0.000 1.240 36 L CA 0.663 55.258 54.840 -0.408 0.000 1.038 36 L CB -1.529 40.406 42.059 -0.206 0.000 1.406 36 L HN 0.518 nan 8.230 nan 0.000 0.409 37 A N -1.582 121.120 122.820 -0.196 0.000 1.660 37 A HA 0.047 4.368 4.320 0.000 0.000 0.204 37 A C 1.541 179.065 177.584 -0.100 0.000 1.880 37 A CA 0.258 52.231 52.037 -0.106 0.000 1.437 37 A CB 0.019 18.989 19.000 -0.050 0.000 1.444 37 A HN 0.033 nan 8.150 nan 0.000 0.360 38 V N 0.826 120.654 119.914 -0.144 0.000 2.323 38 V HA -0.123 3.998 4.120 0.000 0.000 0.244 38 V C 2.231 178.232 176.094 -0.155 0.000 1.041 38 V CA 2.131 64.359 62.300 -0.119 0.000 1.025 38 V CB -0.253 31.422 31.823 -0.246 0.000 0.656 38 V HN 0.589 nan 8.190 nan 0.000 0.451 39 L N 0.340 121.417 121.223 -0.244 0.000 1.987 39 L HA -0.219 4.121 4.340 0.000 0.000 0.230 39 L C 2.319 179.083 176.870 -0.178 0.000 1.089 39 L CA 2.806 57.494 54.840 -0.253 0.000 0.802 39 L CB -1.332 40.435 42.059 -0.486 0.000 0.905 39 L HN 0.421 nan 8.230 nan 0.000 0.441 40 G N -1.029 107.679 108.800 -0.153 0.000 2.812 40 G HA2 -0.385 3.575 3.960 0.000 0.000 0.218 40 G HA3 -0.385 3.575 3.960 0.000 0.000 0.218 40 G C 1.405 176.279 174.900 -0.044 0.000 1.287 40 G CA 1.072 46.123 45.100 -0.081 0.000 0.796 40 G HN 0.686 nan 8.290 nan 0.000 0.649 41 G N -0.646 108.149 108.800 -0.007 0.000 2.581 41 G HA2 -0.309 3.651 3.960 0.000 0.000 0.223 41 G HA3 -0.309 3.651 3.960 0.000 0.000 0.223 41 G C 1.490 176.386 174.900 -0.006 0.000 1.094 41 G CA 1.357 46.510 45.100 0.089 0.000 0.736 41 G HN 0.626 nan 8.290 nan 0.000 0.588 42 Y N -0.653 119.286 120.300 -0.601 0.000 2.190 42 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 42 Y C 2.612 178.318 175.900 -0.323 0.000 1.115 42 Y CA 1.090 58.389 58.100 -1.335 0.000 1.107 42 Y CB -0.336 37.325 38.460 -1.332 0.000 1.033 42 Y HN 0.352 nan 8.280 nan 0.000 0.502 43 H N 0.462 119.352 119.070 -0.300 0.000 2.252 43 H HA -0.289 4.267 4.556 0.000 0.000 0.292 43 H C 2.365 177.713 175.328 0.032 0.000 1.082 43 H CA 1.801 57.740 56.048 -0.182 0.000 1.229 43 H CB -0.288 29.373 29.762 -0.168 0.000 1.353 43 H HN 0.405 nan 8.280 nan 0.000 0.488 44 I N 0.901 121.517 120.570 0.075 0.000 2.231 44 I HA -0.382 3.788 4.170 0.000 0.000 0.251 44 I C 2.171 178.380 176.117 0.154 0.000 1.076 44 I CA 2.324 63.637 61.300 0.022 0.000 1.347 44 I CB -1.017 37.007 38.000 0.039 0.000 1.038 44 I HN 0.486 nan 8.210 nan 0.000 0.429 45 H N -0.135 119.052 119.070 0.196 0.000 2.266 45 H HA -0.200 4.356 4.556 0.000 0.000 0.308 45 H C 1.989 177.488 175.328 0.286 0.000 1.057 45 H CA 1.997 58.215 56.048 0.282 0.000 1.330 45 H CB -0.857 29.208 29.762 0.505 0.000 1.400 45 H HN 0.204 nan 8.280 nan 0.000 0.503 46 F N 0.507 120.637 119.950 0.299 0.000 2.244 46 F HA -0.317 4.210 4.527 0.000 0.000 0.301 46 F C 2.200 178.028 175.800 0.046 0.000 1.050 46 F CA 1.653 59.766 58.000 0.188 0.000 1.345 46 F CB -0.448 38.640 39.000 0.146 0.000 1.070 46 F HN 0.306 nan 8.300 nan 0.000 0.519 47 M N -0.808 118.771 119.600 -0.036 0.000 2.226 47 M HA -0.178 4.302 4.480 0.000 0.000 0.261 47 M C 2.034 178.147 176.300 -0.312 0.000 1.095 47 M CA 1.623 56.806 55.300 -0.195 0.000 1.100 47 M CB -0.576 31.985 32.600 -0.065 0.000 1.240 47 M HN 0.100 nan 8.290 nan 0.000 0.444 48 L N 0.281 121.374 121.223 -0.216 0.000 2.151 48 L HA -0.260 4.080 4.340 0.000 0.000 0.215 48 L C 2.498 179.219 176.870 -0.248 0.000 1.084 48 L CA 2.214 56.930 54.840 -0.207 0.000 0.764 48 L CB -1.926 40.060 42.059 -0.121 0.000 0.891 48 L HN 0.572 nan 8.230 nan 0.000 0.435 49 T N -2.383 111.975 114.554 -0.327 0.000 2.643 49 T HA 0.039 4.389 4.350 0.000 0.000 0.256 49 T C 1.215 175.817 174.700 -0.163 0.000 1.061 49 T CA 0.540 62.484 62.100 -0.260 0.000 1.163 49 T CB -0.664 68.029 68.868 -0.292 0.000 0.865 49 T HN 0.277 nan 8.240 nan 0.000 0.407 50 A N 2.182 124.804 122.820 -0.331 0.000 2.915 50 A HA 0.564 4.884 4.320 0.000 0.000 0.292 50 A C 1.558 178.997 177.584 -0.242 0.000 1.632 50 A CA -0.115 51.796 52.037 -0.211 0.000 1.337 50 A CB -1.128 17.374 19.000 -0.829 0.000 1.111 50 A HN 0.609 nan 8.150 nan 0.000 0.569 51 G N 1.455 110.144 108.800 -0.184 0.000 3.241 51 G HA2 0.053 4.013 3.960 0.000 0.000 0.197 51 G HA3 0.053 4.013 3.960 0.000 0.000 0.197 51 G C -0.001 174.312 174.900 -0.979 0.000 1.198 51 G CA 0.625 45.293 45.100 -0.719 0.000 1.156 51 G HN 0.806 nan 8.290 nan 0.000 0.516 52 D N -2.069 117.901 120.400 -0.717 0.000 3.061 52 D HA -0.104 4.536 4.640 0.000 0.000 0.252 52 D C 0.421 176.362 176.300 -0.598 0.000 1.080 52 D CA 0.467 54.093 54.000 -0.623 0.000 0.871 52 D CB -1.205 39.215 40.800 -0.632 0.000 1.018 52 D HN 0.584 nan 8.370 nan 0.000 0.425 53 W N 0.029 121.100 121.300 -0.381 0.000 3.008 53 W HA 0.129 4.789 4.660 0.001 0.000 0.355 53 W C 0.816 176.973 176.519 -0.602 0.000 1.095 53 W CA -0.092 56.969 57.345 -0.475 0.000 1.738 53 W CB 0.564 29.820 29.460 -0.340 0.000 1.091 53 W HN 0.103 nan 8.180 nan 0.000 0.574 54 D N -0.191 120.093 120.400 -0.194 0.000 2.634 54 D HA 0.225 4.865 4.640 0.000 0.000 0.318 54 D C 0.072 176.281 176.300 -0.151 0.000 1.226 54 D CA 0.063 53.966 54.000 -0.161 0.000 0.899 54 D CB -0.159 40.714 40.800 0.122 0.000 1.025 54 D HN -0.240 nan 8.370 nan 0.000 0.501 55 F N -0.178 119.358 119.950 -0.691 0.000 1.721 55 F HA 0.277 4.804 4.527 0.000 0.000 0.252 55 F C -1.161 173.866 175.800 -1.288 0.000 1.228 55 F CA -0.070 57.277 58.000 -1.088 0.000 1.311 55 F CB 0.269 38.606 39.000 -1.105 0.000 1.923 55 F HN 0.030 nan 8.300 nan 0.000 0.231 56 W N 1.502 122.742 121.300 -0.099 0.000 2.417 56 W HA 0.557 5.217 4.660 0.000 0.000 0.315 56 W C 0.866 177.287 176.519 -0.164 0.000 1.045 56 W CA -0.660 56.597 57.345 -0.146 0.000 1.221 56 W CB 0.814 30.236 29.460 -0.064 0.000 1.309 56 W HN -0.226 nan 8.180 nan 0.000 0.453 57 V N 2.321 122.231 119.914 -0.007 0.000 2.439 57 V HA -0.372 3.748 4.120 0.000 0.000 0.253 57 V C 2.004 178.167 176.094 0.114 0.000 1.074 57 V CA 2.447 64.765 62.300 0.031 0.000 1.076 57 V CB -0.658 31.277 31.823 0.185 0.000 0.664 57 V HN 0.713 nan 8.190 nan 0.000 0.461 58 D N -1.963 118.500 120.400 0.105 0.000 2.348 58 D HA -0.209 4.431 4.640 0.000 0.000 0.216 58 D C 1.686 177.995 176.300 0.016 0.000 0.970 58 D CA 0.812 54.816 54.000 0.007 0.000 0.889 58 D CB -0.499 40.215 40.800 -0.144 0.000 0.912 58 D HN 0.677 nan 8.370 nan 0.000 0.524 59 W N 0.305 121.615 121.300 0.017 0.000 3.177 59 W HA 0.192 4.852 4.660 0.000 0.000 0.309 59 W C 0.357 176.864 176.519 -0.020 0.000 1.224 59 W CA -0.759 56.580 57.345 -0.011 0.000 1.718 59 W CB 0.734 30.120 29.460 -0.123 0.000 1.078 59 W HN -0.348 nan 8.180 nan 0.000 0.618 60 K N 2.625 123.074 120.400 0.083 0.000 2.127 60 K HA 0.045 4.365 4.320 0.000 0.000 0.261 60 K C -0.369 176.525 176.600 0.490 0.000 1.129 60 K CA 0.508 56.689 56.287 -0.177 0.000 0.993 60 K CB -0.091 32.218 32.500 -0.318 0.000 1.410 60 K HN 0.235 nan 8.250 nan 0.000 0.380 61 D N 0.767 121.579 120.400 0.687 0.000 2.540 61 D HA 0.236 4.876 4.640 0.000 0.000 0.229 61 D C 1.091 177.618 176.300 0.380 0.000 1.258 61 D CA -0.219 54.096 54.000 0.525 0.000 1.158 61 D CB 0.491 41.502 40.800 0.352 0.000 1.178 61 D HN 0.156 nan 8.370 nan 0.000 0.541 62 R N -1.381 119.173 120.500 0.089 0.000 2.502 62 R HA 0.367 4.707 4.340 0.000 0.000 0.174 62 R C 2.375 178.507 176.300 -0.280 0.000 1.201 62 R CA -0.445 55.504 56.100 -0.252 0.000 1.151 62 R CB 0.033 30.211 30.300 -0.203 0.000 1.202 62 R HN 0.088 nan 8.270 nan 0.000 0.509 63 R N 1.272 121.691 120.500 -0.134 0.000 2.060 63 R HA 0.063 4.404 4.340 0.000 0.000 0.206 63 R C 2.252 178.471 176.300 -0.135 0.000 1.226 63 R CA 1.193 57.224 56.100 -0.114 0.000 1.002 63 R CB -0.343 29.937 30.300 -0.033 0.000 0.791 63 R HN 0.046 nan 8.270 nan 0.000 0.489 64 M N -0.085 119.470 119.600 -0.074 0.000 2.341 64 M HA -0.329 4.151 4.480 0.000 0.000 0.249 64 M C 1.815 177.886 176.300 -0.383 0.000 1.051 64 M CA 2.666 57.880 55.300 -0.143 0.000 1.051 64 M CB -0.489 32.163 32.600 0.087 0.000 1.335 64 M HN 0.484 nan 8.290 nan 0.000 0.418 65 W N 1.038 122.085 121.300 -0.422 0.000 2.394 65 W HA 0.038 4.698 4.660 0.001 0.000 0.320 65 W C -1.603 174.553 176.519 -0.605 0.000 1.148 65 W CA 0.914 57.923 57.345 -0.560 0.000 1.272 65 W CB -2.075 27.321 29.460 -0.107 0.000 1.210 65 W HN 0.032 nan 8.180 nan 0.000 0.455 66 P HA -0.033 nan 4.420 nan 0.000 0.311 66 P C 0.212 177.065 177.300 -0.745 0.000 1.543 66 P CA 1.669 63.900 63.100 -1.449 0.000 0.766 66 P CB -0.563 30.243 31.700 -1.489 0.000 1.711 67 T N -4.108 110.124 114.554 -0.536 0.000 2.966 67 T HA 0.098 4.448 4.350 0.000 0.000 0.254 67 T C 1.364 175.827 174.700 -0.394 0.000 0.961 67 T CA 0.099 61.988 62.100 -0.353 0.000 0.915 67 T CB 0.083 68.752 68.868 -0.333 0.000 1.186 67 T HN -0.108 nan 8.240 nan 0.000 0.505 68 V N 1.236 120.856 119.914 -0.490 0.000 2.465 68 V HA -0.002 4.118 4.120 0.000 0.000 0.230 68 V C 2.465 178.511 176.094 -0.080 0.000 1.084 68 V CA 0.774 62.807 62.300 -0.445 0.000 1.092 68 V CB -0.716 30.574 31.823 -0.889 0.000 0.730 68 V HN 0.177 nan 8.190 nan 0.000 0.491 69 V N 1.061 121.062 119.914 0.145 0.000 2.277 69 V HA -0.265 3.855 4.120 0.000 0.000 0.255 69 V C 0.005 176.431 176.094 0.552 0.000 1.074 69 V CA 3.010 65.662 62.300 0.585 0.000 1.058 69 V CB -2.060 30.350 31.823 0.977 0.000 0.656 69 V HN 0.474 nan 8.190 nan 0.000 0.449 70 P HA -0.215 nan 4.420 nan 0.000 0.212 70 P C 1.687 179.288 177.300 0.502 0.000 1.174 70 P CA 1.894 65.251 63.100 0.428 0.000 0.934 70 P CB -0.042 31.757 31.700 0.166 0.000 0.791 71 I N -1.433 119.260 120.570 0.204 0.000 2.040 71 I HA -0.259 3.911 4.170 0.000 0.000 0.224 71 I C 2.453 178.662 176.117 0.153 0.000 1.038 71 I CA 1.383 62.707 61.300 0.040 0.000 1.330 71 I CB -1.253 36.512 38.000 -0.392 0.000 1.076 71 I HN -0.130 nan 8.210 nan 0.000 0.388 72 L N 0.849 122.133 121.223 0.100 0.000 2.186 72 L HA -0.267 4.073 4.340 0.000 0.000 0.221 72 L C 1.969 179.114 176.870 0.459 0.000 1.087 72 L CA 1.507 56.495 54.840 0.247 0.000 0.794 72 L CB -1.557 40.632 42.059 0.216 0.000 0.893 72 L HN 0.556 nan 8.230 nan 0.000 0.442 73 G N -1.029 108.106 108.800 0.558 0.000 3.352 73 G HA2 0.247 4.207 3.960 0.000 0.000 0.236 73 G HA3 0.247 4.207 3.960 0.000 0.000 0.236 73 G C 1.011 176.164 174.900 0.421 0.000 1.324 73 G CA 0.673 46.117 45.100 0.573 0.000 1.404 73 G HN 0.402 nan 8.290 nan 0.000 0.542 74 V N -4.663 115.362 119.914 0.185 0.000 3.219 74 V HA 0.293 4.413 4.120 0.000 0.000 0.214 74 V C 1.365 177.364 176.094 -0.158 0.000 1.433 74 V CA 0.794 63.005 62.300 -0.148 0.000 1.301 74 V CB -0.003 31.602 31.823 -0.363 0.000 1.160 74 V HN 0.012 nan 8.190 nan 0.000 0.505 75 T N 0.921 115.423 114.554 -0.086 0.000 4.597 75 T HA 0.310 4.661 4.350 0.000 0.000 0.214 75 T C -0.044 174.404 174.700 -0.421 0.000 0.868 75 T CA 1.322 63.301 62.100 -0.202 0.000 1.157 75 T CB -1.171 67.586 68.868 -0.185 0.000 1.378 75 T HN 0.543 nan 8.240 nan 0.000 1.011 76 F N -0.055 119.688 119.950 -0.346 0.000 1.750 76 F HA 0.182 4.709 4.527 0.000 0.000 0.248 76 F C 1.861 177.377 175.800 -0.474 0.000 1.260 76 F CA 0.049 57.721 58.000 -0.547 0.000 1.263 76 F CB -1.108 37.176 39.000 -1.194 0.000 2.040 76 F HN 0.267 nan 8.300 nan 0.000 0.118 77 A N 0.424 123.074 122.820 -0.283 0.000 2.194 77 A HA 0.147 4.467 4.320 0.000 0.000 0.220 77 A C 1.881 179.342 177.584 -0.206 0.000 1.162 77 A CA 2.425 54.334 52.037 -0.213 0.000 0.674 77 A CB -1.041 17.826 19.000 -0.223 0.000 0.789 77 A HN 0.503 nan 8.150 nan 0.000 0.470 78 A N -0.577 122.133 122.820 -0.183 0.000 1.896 78 A HA 0.469 4.789 4.320 0.000 0.000 0.213 78 A C 2.471 180.172 177.584 0.196 0.000 1.306 78 A CA 1.244 53.298 52.037 0.028 0.000 0.626 78 A CB -1.270 17.734 19.000 0.007 0.000 0.994 78 A HN 1.024 nan 8.150 nan 0.000 0.475 79 A N 0.197 123.064 122.820 0.078 0.000 1.917 79 A HA 0.044 4.364 4.320 0.000 0.000 0.219 79 A C 2.474 180.170 177.584 0.187 0.000 1.182 79 A CA 2.605 54.705 52.037 0.105 0.000 0.633 79 A CB -1.238 17.755 19.000 -0.013 0.000 0.819 79 A HN 1.276 nan 8.150 nan 0.000 0.448 80 A N -0.749 122.115 122.820 0.074 0.000 1.958 80 A HA -0.305 4.015 4.320 0.000 0.000 0.221 80 A C 2.189 179.835 177.584 0.103 0.000 1.178 80 A CA 2.209 54.236 52.037 -0.017 0.000 0.642 80 A CB -0.611 18.277 19.000 -0.186 0.000 0.816 80 A HN 0.768 nan 8.150 nan 0.000 0.453 81 Q N -0.907 119.001 119.800 0.180 0.000 1.922 81 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 81 Q C 2.248 178.506 176.000 0.431 0.000 0.979 81 Q CA 1.467 57.445 55.803 0.292 0.000 0.841 81 Q CB -0.445 28.467 28.738 0.290 0.000 0.903 81 Q HN 0.525 nan 8.270 nan 0.000 0.431 82 A N 0.721 123.773 122.820 0.387 0.000 2.023 82 A HA -0.253 4.067 4.320 0.000 0.000 0.223 82 A C 1.772 179.662 177.584 0.510 0.000 1.180 82 A CA 1.759 54.059 52.037 0.438 0.000 0.659 82 A CB -1.132 18.089 19.000 0.368 0.000 0.817 82 A HN 0.648 nan 8.150 nan 0.000 0.466 83 F N -0.630 119.510 119.950 0.317 0.000 1.978 83 F HA -0.023 4.504 4.527 0.000 0.000 0.296 83 F C 1.900 178.005 175.800 0.507 0.000 1.251 83 F CA 1.167 59.379 58.000 0.353 0.000 1.166 83 F CB -1.296 37.871 39.000 0.279 0.000 0.965 83 F HN 0.214 nan 8.300 nan 0.000 0.498 84 F N 1.086 121.535 119.950 0.832 0.000 2.063 84 F HA -0.323 4.204 4.527 0.000 0.000 0.298 84 F C 2.553 178.700 175.800 0.577 0.000 1.105 84 F CA 2.071 60.421 58.000 0.584 0.000 1.215 84 F CB -1.560 37.581 39.000 0.236 0.000 0.972 84 F HN 0.488 nan 8.300 nan 0.000 0.483 85 W N 1.458 123.047 121.300 0.483 0.000 2.342 85 W HA -0.248 4.412 4.660 0.000 0.000 0.297 85 W C 2.070 178.727 176.519 0.230 0.000 1.213 85 W CA 1.869 59.394 57.345 0.300 0.000 1.251 85 W CB -0.722 28.863 29.460 0.209 0.000 1.136 85 W HN 0.140 nan 8.180 nan 0.000 0.526 86 E N 1.729 122.154 120.200 0.375 0.000 1.992 86 E HA -0.261 4.089 4.350 0.000 0.000 0.202 86 E C 1.581 178.132 176.600 -0.083 0.000 1.007 86 E CA 2.306 58.783 56.400 0.128 0.000 0.857 86 E CB -1.089 28.743 29.700 0.219 0.000 0.796 86 E HN 0.140 nan 8.360 nan 0.000 0.486 87 N N -0.271 118.440 118.700 0.018 0.000 2.635 87 N HA -0.096 4.644 4.740 0.000 0.000 0.191 87 N C -0.049 174.998 175.510 -0.772 0.000 1.155 87 N CA 0.577 53.432 53.050 -0.325 0.000 0.927 87 N CB -0.096 38.198 38.487 -0.322 0.000 0.976 87 N HN 0.193 nan 8.380 nan 0.000 0.448 88 F N -0.396 119.465 119.950 -0.148 0.000 2.944 88 F HA 0.263 4.790 4.527 0.000 0.000 0.332 88 F C 0.212 175.837 175.800 -0.292 0.000 1.215 88 F CA -0.801 57.083 58.000 -0.194 0.000 1.079 88 F CB 0.283 39.150 39.000 -0.221 0.000 1.272 88 F HN -0.310 nan 8.300 nan 0.000 0.509 89 K N 2.026 122.167 120.400 -0.432 0.000 3.273 89 K HA -0.194 4.126 4.320 0.000 0.000 0.262 89 K C -0.073 176.286 176.600 -0.402 0.000 0.850 89 K CA 0.456 56.163 56.287 -0.966 0.000 0.626 89 K CB -0.766 31.251 32.500 -0.805 0.000 1.488 89 K HN 0.442 nan 8.250 nan 0.000 0.469 90 L N 2.086 123.294 121.223 -0.024 0.000 2.321 90 L HA 0.174 4.515 4.340 0.000 0.000 0.272 90 L C -1.385 175.762 176.870 0.462 0.000 1.050 90 L CA -1.622 53.343 54.840 0.207 0.000 0.893 90 L CB 1.114 43.270 42.059 0.162 0.000 1.272 90 L HN -0.107 nan 8.230 nan 0.000 0.435 91 P HA -0.163 nan 4.420 nan 0.000 0.278 91 P C 0.149 177.713 177.300 0.440 0.000 1.366 91 P CA 0.352 63.780 63.100 0.547 0.000 0.750 91 P CB -0.534 31.432 31.700 0.442 0.000 1.271 92 F N 0.761 120.889 119.950 0.296 0.000 2.508 92 F HA 0.567 5.094 4.527 0.000 0.000 0.329 92 F C 0.877 176.888 175.800 0.351 0.000 1.198 92 F CA -0.683 57.454 58.000 0.228 0.000 1.268 92 F CB -0.077 39.001 39.000 0.132 0.000 1.584 92 F HN -0.111 nan 8.300 nan 0.000 0.570 93 G N 1.038 109.915 108.800 0.127 0.000 2.482 93 G HA2 0.192 4.152 3.960 0.000 0.000 0.184 93 G HA3 0.192 4.152 3.960 0.000 0.000 0.184 93 G C 1.501 176.412 174.900 0.019 0.000 1.331 93 G CA 0.382 45.538 45.100 0.093 0.000 0.668 93 G HN 0.479 nan 8.290 nan 0.000 0.631 94 A N 0.894 123.763 122.820 0.081 0.000 1.954 94 A HA -0.198 4.122 4.320 0.000 0.000 0.222 94 A C 2.582 180.203 177.584 0.063 0.000 1.199 94 A CA 3.743 55.809 52.037 0.048 0.000 0.657 94 A CB -1.376 17.664 19.000 0.067 0.000 0.823 94 A HN 0.944 nan 8.150 nan 0.000 0.463 95 T N -4.178 110.415 114.554 0.066 0.000 3.014 95 T HA -0.031 4.319 4.350 0.000 0.000 0.263 95 T C 1.766 176.471 174.700 0.009 0.000 1.078 95 T CA 1.048 63.193 62.100 0.075 0.000 1.135 95 T CB -0.535 68.395 68.868 0.103 0.000 0.895 95 T HN 0.472 nan 8.240 nan 0.000 0.480 96 F N 2.184 121.876 119.950 -0.430 0.000 2.091 96 F HA -0.091 4.436 4.527 0.000 0.000 0.299 96 F C 2.618 178.264 175.800 -0.256 0.000 1.103 96 F CA 0.942 58.536 58.000 -0.677 0.000 1.228 96 F CB -0.443 37.948 39.000 -1.015 0.000 0.984 96 F HN 0.350 nan 8.300 nan 0.000 0.477 97 A N 0.683 123.489 122.820 -0.022 0.000 1.827 97 A HA -0.181 4.139 4.320 0.000 0.000 0.215 97 A C 2.044 179.773 177.584 0.242 0.000 1.212 97 A CA 2.155 54.228 52.037 0.060 0.000 0.624 97 A CB -1.417 17.601 19.000 0.031 0.000 0.853 97 A HN 0.263 nan 8.150 nan 0.000 0.450 98 V N -0.034 120.019 119.914 0.230 0.000 2.271 98 V HA -0.420 3.700 4.120 0.000 0.000 0.252 98 V C 2.657 178.814 176.094 0.105 0.000 1.037 98 V CA 3.217 65.611 62.300 0.157 0.000 1.077 98 V CB -1.616 30.293 31.823 0.143 0.000 0.712 98 V HN 0.843 nan 8.190 nan 0.000 0.487 99 S N 0.445 116.229 115.700 0.138 0.000 2.451 99 S HA -0.363 4.107 4.470 0.000 0.000 0.272 99 S C 1.991 176.740 174.600 0.248 0.000 1.136 99 S CA 3.185 61.489 58.200 0.173 0.000 1.209 99 S CB -1.316 61.968 63.200 0.140 0.000 1.130 99 S HN 0.981 nan 8.310 nan 0.000 0.440 100 G N 1.778 110.826 108.800 0.414 0.000 2.599 100 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 100 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 100 G C 1.410 176.265 174.900 -0.075 0.000 1.193 100 G CA 1.475 46.716 45.100 0.235 0.000 0.778 100 G HN 0.621 nan 8.290 nan 0.000 0.589 101 L N 0.054 121.122 121.223 -0.259 0.000 1.989 101 L HA -0.010 4.330 4.340 0.000 0.000 0.211 101 L C 2.697 179.401 176.870 -0.278 0.000 1.071 101 L CA 1.664 56.209 54.840 -0.491 0.000 0.749 101 L CB -0.705 40.897 42.059 -0.762 0.000 0.890 101 L HN 0.184 nan 8.230 nan 0.000 0.431 102 L N -0.259 120.900 121.223 -0.106 0.000 1.955 102 L HA -0.214 4.126 4.340 0.000 0.000 0.213 102 L C 2.452 179.436 176.870 0.190 0.000 1.072 102 L CA 2.097 56.975 54.840 0.063 0.000 0.755 102 L CB -0.900 41.253 42.059 0.157 0.000 0.888 102 L HN 0.219 nan 8.230 nan 0.000 0.432 103 I N -0.713 119.963 120.570 0.176 0.000 2.700 103 I HA -0.215 3.955 4.170 0.000 0.000 0.261 103 I C 2.265 178.459 176.117 0.129 0.000 1.219 103 I CA 1.009 62.415 61.300 0.177 0.000 1.463 103 I CB -0.863 37.251 38.000 0.191 0.000 1.092 103 I HN 0.377 nan 8.210 nan 0.000 0.452 104 G N 0.529 109.361 108.800 0.053 0.000 2.439 104 G HA2 -0.117 3.843 3.960 0.000 0.000 0.212 104 G HA3 -0.117 3.843 3.960 0.000 0.000 0.212 104 G C 1.474 176.450 174.900 0.127 0.000 1.199 104 G CA 0.173 45.306 45.100 0.055 0.000 0.807 104 G HN 0.334 nan 8.290 nan 0.000 0.537 105 E N -0.356 119.821 120.200 -0.038 0.000 2.006 105 E HA -0.148 4.202 4.350 0.000 0.000 0.192 105 E C 2.152 178.838 176.600 0.143 0.000 0.993 105 E CA 0.658 57.076 56.400 0.029 0.000 0.808 105 E CB -0.338 29.241 29.700 -0.201 0.000 0.764 105 E HN 0.555 nan 8.360 nan 0.000 0.449 106 W N 1.303 122.608 121.300 0.009 0.000 2.279 106 W HA -0.283 4.377 4.660 0.000 0.000 0.298 106 W C 2.009 178.569 176.519 0.069 0.000 1.228 106 W CA 0.592 57.957 57.345 0.033 0.000 1.230 106 W CB -0.101 29.364 29.460 0.007 0.000 1.138 106 W HN 0.120 nan 8.180 nan 0.000 0.532 107 I N -0.336 120.447 120.570 0.354 0.000 2.130 107 I HA -0.348 3.822 4.170 0.000 0.000 0.232 107 I C 2.587 178.881 176.117 0.295 0.000 1.064 107 I CA 1.341 62.791 61.300 0.250 0.000 1.338 107 I CB -0.980 37.116 38.000 0.159 0.000 1.084 107 I HN -0.056 nan 8.210 nan 0.000 0.404 108 N N 1.279 120.132 118.700 0.256 0.000 2.182 108 N HA -0.248 4.492 4.740 0.000 0.000 0.192 108 N C 1.919 177.656 175.510 0.379 0.000 1.007 108 N CA 1.525 54.735 53.050 0.266 0.000 0.873 108 N CB -0.085 38.569 38.487 0.278 0.000 0.998 108 N HN 0.180 nan 8.380 nan 0.000 0.436 109 R N -0.287 120.413 120.500 0.334 0.000 2.073 109 R HA -0.109 4.231 4.340 0.000 0.000 0.234 109 R C 1.495 178.059 176.300 0.441 0.000 1.134 109 R CA 0.736 56.979 56.100 0.238 0.000 0.952 109 R CB -1.168 29.132 30.300 -0.001 0.000 0.850 109 R HN 0.349 nan 8.270 nan 0.000 0.433 110 Y N 0.970 121.489 120.300 0.365 0.000 2.928 110 Y HA -0.307 4.243 4.550 0.000 0.000 0.246 110 Y C 2.716 178.879 175.900 0.438 0.000 0.770 110 Y CA 1.046 59.410 58.100 0.439 0.000 1.012 110 Y CB -0.922 37.757 38.460 0.365 0.000 1.093 110 Y HN 0.356 nan 8.280 nan 0.000 0.645 111 C N 0.666 120.301 119.300 0.559 0.000 2.282 111 C HA -0.418 4.042 4.460 0.000 0.000 0.241 111 C C 2.297 177.422 174.990 0.224 0.000 1.033 111 C CA 1.384 60.583 59.018 0.302 0.000 1.869 111 C CB -1.925 25.946 27.740 0.218 0.000 1.984 111 C HN 0.764 nan 8.230 nan 0.000 0.403 112 N N 1.503 120.323 118.700 0.199 0.000 2.038 112 N HA -0.037 4.703 4.740 0.000 0.000 0.192 112 N C 1.452 177.104 175.510 0.237 0.000 1.080 112 N CA 1.950 55.053 53.050 0.089 0.000 0.867 112 N CB -0.891 37.568 38.487 -0.048 0.000 1.055 112 N HN 0.628 nan 8.380 nan 0.000 0.430 113 F N 0.430 120.522 119.950 0.237 0.000 2.085 113 F HA -0.226 4.301 4.527 0.000 0.000 0.299 113 F C 2.615 178.738 175.800 0.538 0.000 1.096 113 F CA 1.344 59.546 58.000 0.336 0.000 1.227 113 F CB -0.543 38.471 39.000 0.022 0.000 0.983 113 F HN 0.337 nan 8.300 nan 0.000 0.482 114 W N 0.381 121.879 121.300 0.330 0.000 2.408 114 W HA -0.044 4.617 4.660 0.000 0.000 0.311 114 W C 2.337 178.930 176.519 0.123 0.000 1.190 114 W CA 0.955 58.406 57.345 0.176 0.000 1.321 114 W CB -0.473 28.970 29.460 -0.028 0.000 1.143 114 W HN -0.009 nan 8.180 nan 0.000 0.501 115 G N -1.661 107.236 108.800 0.161 0.000 2.985 115 G HA2 -0.117 3.843 3.960 0.000 0.000 0.209 115 G HA3 -0.117 3.843 3.960 0.000 0.000 0.209 115 G C -0.939 173.901 174.900 -0.100 0.000 1.165 115 G CA -0.240 44.823 45.100 -0.063 0.000 0.776 115 G HN 0.100 nan 8.290 nan 0.000 0.541 116 W N 1.626 122.750 121.300 -0.294 0.000 2.554 116 W HA 0.409 5.069 4.660 0.000 0.000 0.324 116 W C 0.684 177.030 176.519 -0.288 0.000 1.018 116 W CA -0.493 56.664 57.345 -0.313 0.000 1.243 116 W CB 0.826 30.200 29.460 -0.143 0.000 1.345 116 W HN 0.244 nan 8.180 nan 0.000 0.441 117 T N 1.787 116.033 114.554 -0.513 0.000 3.882 117 T HA -0.356 3.994 4.350 0.000 0.000 0.366 117 T C -0.108 174.476 174.700 -0.193 0.000 0.760 117 T CA 0.665 62.579 62.100 -0.310 0.000 1.931 117 T CB -2.957 65.865 68.868 -0.077 0.000 1.807 117 T HN 0.460 nan 8.240 nan 0.000 0.790 118 Y N -1.198 119.163 120.300 0.101 0.000 2.896 118 Y HA 0.213 4.763 4.550 0.000 0.000 0.387 118 Y C 0.767 176.805 175.900 0.229 0.000 1.183 118 Y CA -0.251 58.052 58.100 0.338 0.000 1.595 118 Y CB -0.786 37.794 38.460 0.201 0.000 1.063 118 Y HN 0.455 nan 8.280 nan 0.000 0.544 119 F N 4.221 124.526 119.950 0.593 0.000 2.520 119 F HA 0.480 5.007 4.527 0.000 0.000 0.322 119 F C -2.182 173.425 175.800 -0.322 0.000 1.103 119 F CA -3.128 54.971 58.000 0.164 0.000 0.926 119 F CB 1.878 40.992 39.000 0.191 0.000 1.154 119 F HN 0.209 nan 8.300 nan 0.000 0.453 120 P HA 0.005 nan 4.420 nan 0.000 0.260 120 P C 0.546 177.515 177.300 -0.553 0.000 1.185 120 P CA 0.288 62.997 63.100 -0.651 0.000 0.763 120 P CB 0.299 31.541 31.700 -0.764 0.000 0.776 121 I N 1.917 122.032 120.570 -0.760 0.000 3.102 121 I HA -0.187 3.983 4.170 0.000 0.000 0.278 121 I C 2.057 178.014 176.117 -0.267 0.000 1.316 121 I CA 1.458 62.468 61.300 -0.483 0.000 1.425 121 I CB -1.134 36.617 38.000 -0.416 0.000 1.073 121 I HN 0.332 nan 8.210 nan 0.000 0.503 122 S N 0.903 116.441 115.700 -0.270 0.000 2.339 122 S HA 0.007 4.477 4.470 0.000 0.000 0.213 122 S C 2.082 176.711 174.600 0.047 0.000 1.033 122 S CA 0.774 58.885 58.200 -0.149 0.000 0.950 122 S CB -0.431 62.686 63.200 -0.138 0.000 0.893 122 S HN 0.554 nan 8.310 nan 0.000 0.492 123 L N 2.226 123.423 121.223 -0.043 0.000 2.013 123 L HA 0.065 4.405 4.340 0.000 0.000 0.212 123 L C 0.673 177.501 176.870 -0.070 0.000 1.073 123 L CA 1.508 56.375 54.840 0.045 0.000 0.753 123 L CB -0.871 41.249 42.059 0.102 0.000 0.890 123 L HN 0.311 nan 8.230 nan 0.000 0.432 124 V N -1.215 118.535 119.914 -0.274 0.000 2.483 124 V HA 0.752 4.872 4.120 0.000 0.000 0.295 124 V C -0.618 175.246 176.094 -0.383 0.000 1.035 124 V CA -0.719 61.175 62.300 -0.677 0.000 0.896 124 V CB 1.020 32.073 31.823 -1.283 0.000 0.986 124 V HN 0.501 nan 8.190 nan 0.000 0.447 125 F N 3.073 122.596 119.950 -0.713 0.000 2.612 125 F HA 0.641 5.168 4.527 0.000 0.000 0.306 125 F C -3.185 172.240 175.800 -0.625 0.000 0.981 125 F CA -1.344 56.204 58.000 -0.753 0.000 1.037 125 F CB 0.082 38.748 39.000 -0.556 0.000 1.301 125 F HN 0.608 nan 8.300 nan 0.000 0.554 126 P HA 0.099 nan 4.420 nan 0.000 0.271 126 P C -0.432 176.710 177.300 -0.263 0.000 1.233 126 P CA 0.044 62.863 63.100 -0.467 0.000 0.795 126 P CB 0.865 32.267 31.700 -0.497 0.000 0.936 127 S N -0.654 115.014 115.700 -0.053 0.000 2.617 127 S HA 0.526 4.996 4.470 0.000 0.000 0.283 127 S C 0.128 174.738 174.600 0.017 0.000 1.189 127 S CA -0.543 57.742 58.200 0.141 0.000 1.036 127 S CB 1.082 64.568 63.200 0.477 0.000 1.014 127 S HN 0.655 nan 8.310 nan 0.000 0.522 128 A N 1.744 124.579 122.820 0.025 0.000 2.440 128 A HA 0.563 4.883 4.320 0.000 0.000 0.251 128 A C 0.345 177.772 177.584 -0.261 0.000 1.089 128 A CA -0.194 51.812 52.037 -0.050 0.000 0.779 128 A CB -0.238 18.768 19.000 0.010 0.000 1.022 128 A HN 0.891 nan 8.150 nan 0.000 0.492 129 L N 2.583 123.688 121.223 -0.197 0.000 3.066 129 L HA 0.056 4.396 4.340 0.000 0.000 0.272 129 L C 1.896 178.692 176.870 -0.122 0.000 1.101 129 L CA 0.109 54.780 54.840 -0.282 0.000 1.022 129 L CB -0.373 41.549 42.059 -0.227 0.000 1.600 129 L HN 0.525 nan 8.230 nan 0.000 0.559 130 V N 0.559 120.457 119.914 -0.026 0.000 2.280 130 V HA -0.383 3.737 4.120 0.000 0.000 0.258 130 V C 2.406 178.527 176.094 0.045 0.000 1.081 130 V CA 2.428 64.751 62.300 0.039 0.000 1.070 130 V CB -0.840 31.012 31.823 0.049 0.000 0.666 130 V HN 0.224 nan 8.190 nan 0.000 0.450 131 V N 0.071 119.983 119.914 -0.003 0.000 2.232 131 V HA -0.229 3.891 4.120 0.000 0.000 0.241 131 V C 0.381 176.510 176.094 0.059 0.000 1.036 131 V CA 2.955 65.265 62.300 0.016 0.000 0.993 131 V CB -2.104 29.695 31.823 -0.040 0.000 0.639 131 V HN 0.479 nan 8.190 nan 0.000 0.459 132 P HA -0.349 nan 4.420 nan 0.000 0.219 132 P C 1.674 179.206 177.300 0.387 0.000 1.159 132 P CA 2.850 65.986 63.100 0.060 0.000 0.944 132 P CB -0.362 31.023 31.700 -0.526 0.000 0.792 133 A N -1.009 122.058 122.820 0.411 0.000 1.923 133 A HA -0.297 4.023 4.320 0.000 0.000 0.222 133 A C 2.240 179.998 177.584 0.289 0.000 1.258 133 A CA 2.539 54.828 52.037 0.419 0.000 0.670 133 A CB -1.869 17.300 19.000 0.283 0.000 0.834 133 A HN 0.150 nan 8.150 nan 0.000 0.470 134 L N -3.380 117.988 121.223 0.241 0.000 1.976 134 L HA -0.191 4.149 4.340 0.000 0.000 0.209 134 L C 2.416 179.430 176.870 0.240 0.000 1.071 134 L CA 1.683 56.648 54.840 0.209 0.000 0.746 134 L CB -0.733 41.435 42.059 0.182 0.000 0.890 134 L HN 0.708 nan 8.230 nan 0.000 0.432 135 W N 0.406 121.771 121.300 0.108 0.000 3.003 135 W HA -0.067 4.593 4.660 -0.000 0.000 0.244 135 W C 1.589 178.177 176.519 0.114 0.000 1.304 135 W CA 0.879 58.282 57.345 0.097 0.000 1.420 135 W CB 0.089 29.603 29.460 0.089 0.000 1.127 135 W HN 0.123 nan 8.180 nan 0.000 0.702 136 L N -1.258 120.088 121.223 0.206 0.000 2.738 136 L HA 0.062 4.402 4.340 0.000 0.000 0.175 136 L C 1.944 178.828 176.870 0.025 0.000 1.125 136 L CA 0.261 55.162 54.840 0.101 0.000 0.857 136 L CB -0.501 41.669 42.059 0.184 0.000 1.300 136 L HN -0.434 nan 8.230 nan 0.000 0.499 137 D N 0.390 120.841 120.400 0.086 0.000 2.315 137 D HA -0.171 4.470 4.640 0.000 0.000 0.211 137 D C 1.961 178.280 176.300 0.031 0.000 0.977 137 D CA 1.228 55.279 54.000 0.084 0.000 0.894 137 D CB 0.179 41.064 40.800 0.142 0.000 0.910 137 D HN 0.347 nan 8.370 nan 0.000 0.490 138 I N -0.418 120.144 120.570 -0.013 0.000 2.556 138 I HA -0.046 4.124 4.170 0.000 0.000 0.251 138 I C 1.930 177.944 176.117 -0.172 0.000 1.105 138 I CA 0.160 61.423 61.300 -0.061 0.000 1.436 138 I CB 0.186 38.163 38.000 -0.039 0.000 1.139 138 I HN -0.118 nan 8.210 nan 0.000 0.438 139 I N 1.020 121.407 120.570 -0.305 0.000 3.164 139 I HA -0.228 3.942 4.170 0.000 0.000 0.278 139 I C 2.122 178.074 176.117 -0.275 0.000 1.320 139 I CA 0.557 61.630 61.300 -0.377 0.000 1.422 139 I CB -0.089 37.535 38.000 -0.628 0.000 1.066 139 I HN 0.399 nan 8.210 nan 0.000 0.503 140 M N 0.409 119.865 119.600 -0.239 0.000 2.544 140 M HA 0.009 4.489 4.480 0.000 0.000 0.251 140 M C 2.056 178.097 176.300 -0.432 0.000 1.189 140 M CA 1.273 56.374 55.300 -0.332 0.000 1.218 140 M CB -0.714 31.738 32.600 -0.247 0.000 1.259 140 M HN 0.123 nan 8.290 nan 0.000 0.495 141 L N 1.280 122.363 121.223 -0.233 0.000 1.980 141 L HA -0.233 4.107 4.340 0.000 0.000 0.232 141 L C 0.134 176.972 176.870 -0.053 0.000 1.092 141 L CA 1.208 56.023 54.840 -0.042 0.000 0.808 141 L CB -0.627 41.486 42.059 0.090 0.000 0.908 141 L HN 0.215 nan 8.230 nan 0.000 0.442 142 L N 0.635 121.827 121.223 -0.051 0.000 2.485 142 L HA 0.028 4.368 4.340 0.000 0.000 0.275 142 L C 0.833 177.639 176.870 -0.107 0.000 1.207 142 L CA 0.723 55.536 54.840 -0.044 0.000 0.855 142 L CB 0.069 42.096 42.059 -0.054 0.000 1.114 142 L HN 0.285 nan 8.230 nan 0.000 0.485 143 S N 1.303 116.958 115.700 -0.074 0.000 3.430 143 S HA -0.129 4.341 4.470 0.000 0.000 0.442 143 S C 0.842 175.323 174.600 -0.198 0.000 0.845 143 S CA 0.539 58.675 58.200 -0.105 0.000 1.357 143 S CB -1.221 61.909 63.200 -0.117 0.000 0.925 143 S HN 1.177 nan 8.310 nan 0.000 0.642 144 G N 0.938 109.636 108.800 -0.170 0.000 3.530 144 G HA2 0.417 4.377 3.960 0.000 0.000 0.269 144 G HA3 0.417 4.377 3.960 0.000 0.000 0.269 144 G C 0.079 174.812 174.900 -0.279 0.000 1.314 144 G CA 0.357 45.228 45.100 -0.381 0.000 1.441 144 G HN 0.651 nan 8.290 nan 0.000 0.595 145 S N -1.235 114.315 115.700 -0.249 0.000 2.621 145 S HA 0.523 4.993 4.470 0.000 0.000 0.302 145 S C 0.895 175.370 174.600 -0.208 0.000 1.093 145 S CA -0.763 57.307 58.200 -0.217 0.000 1.017 145 S CB 1.111 64.237 63.200 -0.123 0.000 1.077 145 S HN 0.362 nan 8.310 nan 0.000 0.517 146 Y N 1.983 122.115 120.300 -0.280 0.000 2.122 146 Y HA -0.223 4.327 4.550 -0.000 0.000 0.249 146 Y C 2.512 178.195 175.900 -0.362 0.000 1.070 146 Y CA 1.415 59.273 58.100 -0.404 0.000 1.059 146 Y CB -0.716 37.494 38.460 -0.417 0.000 0.988 146 Y HN 0.480 nan 8.280 nan 0.000 0.480 147 V N 1.628 121.487 119.914 -0.091 0.000 2.251 147 V HA -0.447 3.673 4.120 0.000 0.000 0.259 147 V C 2.138 178.185 176.094 -0.079 0.000 1.078 147 V CA 2.520 64.771 62.300 -0.082 0.000 1.072 147 V CB -1.312 30.502 31.823 -0.016 0.000 0.681 147 V HN 0.632 nan 8.190 nan 0.000 0.454 148 I N -1.042 119.479 120.570 -0.082 0.000 2.118 148 I HA -0.264 3.907 4.170 0.000 0.000 0.241 148 I C 2.293 178.327 176.117 -0.138 0.000 1.070 148 I CA 2.593 63.832 61.300 -0.102 0.000 1.327 148 I CB -1.387 36.551 38.000 -0.102 0.000 1.034 148 I HN 0.303 nan 8.210 nan 0.000 0.405 149 T N 0.975 115.448 114.554 -0.135 0.000 2.929 149 T HA 0.044 4.394 4.350 0.000 0.000 0.271 149 T C 1.944 176.702 174.700 0.097 0.000 1.085 149 T CA 1.259 63.309 62.100 -0.082 0.000 1.125 149 T CB -0.253 68.549 68.868 -0.110 0.000 0.874 149 T HN 0.627 nan 8.240 nan 0.000 0.494 150 A N 1.116 123.951 122.820 0.025 0.000 1.832 150 A HA 0.087 4.407 4.320 0.000 0.000 0.214 150 A C 2.390 179.613 177.584 -0.603 0.000 1.242 150 A CA 0.948 53.044 52.037 0.098 0.000 0.603 150 A CB -1.079 18.002 19.000 0.135 0.000 0.902 150 A HN 0.247 nan 8.150 nan 0.000 0.455 151 V N 0.721 120.108 119.914 -0.877 0.000 2.254 151 V HA -0.221 3.899 4.120 0.000 0.000 0.242 151 V C 1.569 177.101 176.094 -0.938 0.000 1.024 151 V CA 1.776 63.231 62.300 -1.408 0.000 1.009 151 V CB -1.598 30.050 31.823 -0.292 0.000 0.653 151 V HN 0.650 nan 8.190 nan 0.000 0.474 152 V N -0.768 118.930 119.914 -0.359 0.000 2.740 152 V HA 0.610 4.730 4.120 0.000 0.000 0.303 152 V C 1.120 177.086 176.094 -0.213 0.000 1.054 152 V CA 0.333 62.536 62.300 -0.161 0.000 1.106 152 V CB -0.197 31.557 31.823 -0.115 0.000 0.957 152 V HN 1.166 nan 8.190 nan 0.000 0.486 153 G N 2.996 111.771 108.800 -0.041 0.000 3.642 153 G HA2 -0.305 3.656 3.960 0.000 0.000 0.205 153 G HA3 -0.305 3.656 3.960 0.000 0.000 0.205 153 G C 1.108 176.189 174.900 0.302 0.000 1.526 153 G CA 0.527 45.621 45.100 -0.011 0.000 1.097 153 G HN 1.079 nan 8.290 nan 0.000 0.596 154 S N 1.449 117.138 115.700 -0.019 0.000 2.359 154 S HA -0.053 4.417 4.470 0.000 0.000 0.224 154 S C 2.160 176.969 174.600 0.348 0.000 1.035 154 S CA 1.508 59.729 58.200 0.035 0.000 1.018 154 S CB -0.393 62.735 63.200 -0.120 0.000 0.876 154 S HN 0.577 nan 8.310 nan 0.000 0.448 155 L N 1.875 123.205 121.223 0.178 0.000 1.950 155 L HA -0.196 4.144 4.340 0.000 0.000 0.233 155 L C 2.501 179.600 176.870 0.382 0.000 1.090 155 L CA 2.583 57.661 54.840 0.397 0.000 0.809 155 L CB -1.864 40.385 42.059 0.316 0.000 0.905 155 L HN 0.431 nan 8.230 nan 0.000 0.439 156 G N -0.591 108.387 108.800 0.296 0.000 2.503 156 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 156 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 156 G C 1.453 176.348 174.900 -0.008 0.000 1.131 156 G CA 0.734 45.668 45.100 -0.276 0.000 0.756 156 G HN 0.818 nan 8.290 nan 0.000 0.572 157 W N 1.966 123.380 121.300 0.191 0.000 2.303 157 W HA -0.154 4.506 4.660 -0.000 0.000 0.287 157 W C 1.718 178.319 176.519 0.137 0.000 1.213 157 W CA 1.770 59.219 57.345 0.173 0.000 1.203 157 W CB -0.352 29.205 29.460 0.162 0.000 1.136 157 W HN 0.186 nan 8.180 nan 0.000 0.547 158 G N 0.011 108.890 108.800 0.131 0.000 2.727 158 G HA2 -0.032 3.928 3.960 0.000 0.000 0.203 158 G HA3 -0.032 3.928 3.960 0.000 0.000 0.203 158 G C 1.388 176.308 174.900 0.033 0.000 1.117 158 G CA 0.364 45.509 45.100 0.076 0.000 0.817 158 G HN 0.157 nan 8.290 nan 0.000 0.553 159 L N 1.106 122.350 121.223 0.035 0.000 1.990 159 L HA -0.060 4.280 4.340 0.000 0.000 0.213 159 L C 2.851 179.671 176.870 -0.082 0.000 1.072 159 L CA 1.238 56.061 54.840 -0.028 0.000 0.755 159 L CB -0.711 41.331 42.059 -0.028 0.000 0.889 159 L HN 0.113 nan 8.230 nan 0.000 0.432 160 L N -1.913 119.213 121.223 -0.161 0.000 2.051 160 L HA -0.299 4.041 4.340 0.000 0.000 0.214 160 L C 2.449 179.257 176.870 -0.103 0.000 1.076 160 L CA 1.304 56.034 54.840 -0.184 0.000 0.758 160 L CB -0.815 41.090 42.059 -0.257 0.000 0.890 160 L HN 0.207 nan 8.230 nan 0.000 0.433 161 F N 0.655 120.432 119.950 -0.288 0.000 2.280 161 F HA -0.435 4.092 4.527 -0.000 0.000 0.302 161 F C 2.593 178.274 175.800 -0.197 0.000 1.247 161 F CA 2.142 59.968 58.000 -0.290 0.000 1.277 161 F CB -1.303 37.500 39.000 -0.328 0.000 0.903 161 F HN -0.003 nan 8.300 nan 0.000 0.576 162 Y N 2.475 122.892 120.300 0.194 0.000 1.993 162 Y HA -0.227 4.323 4.550 0.000 0.000 0.267 162 Y C -0.387 175.489 175.900 -0.040 0.000 1.155 162 Y CA 2.804 60.872 58.100 -0.054 0.000 1.105 162 Y CB -2.242 36.029 38.460 -0.316 0.000 0.960 162 Y HN 0.176 nan 8.280 nan 0.000 0.486 163 P HA -0.318 nan 4.420 nan 0.000 0.220 163 P C 1.372 178.613 177.300 -0.099 0.000 1.155 163 P CA 2.410 65.386 63.100 -0.206 0.000 0.880 163 P CB -0.536 31.082 31.700 -0.136 0.000 0.790 164 N N 1.079 119.739 118.700 -0.067 0.000 2.006 164 N HA -0.204 4.536 4.740 0.000 0.000 0.196 164 N C 1.327 176.846 175.510 0.014 0.000 1.057 164 N CA 2.067 55.090 53.050 -0.046 0.000 0.853 164 N CB -1.207 37.211 38.487 -0.116 0.000 1.051 164 N HN 0.011 nan 8.380 nan 0.000 0.423 165 N N 0.417 119.141 118.700 0.041 0.000 2.651 165 N HA -0.114 4.626 4.740 0.000 0.000 0.193 165 N C 1.177 176.796 175.510 0.182 0.000 1.149 165 N CA 0.439 53.581 53.050 0.153 0.000 0.933 165 N CB -0.427 38.257 38.487 0.327 0.000 0.974 165 N HN 0.443 nan 8.380 nan 0.000 0.448 166 W N 1.507 122.672 121.300 -0.225 0.000 2.302 166 W HA -0.194 4.466 4.660 0.001 0.000 0.320 166 W C -1.056 175.393 176.519 -0.117 0.000 1.241 166 W CA 0.891 58.080 57.345 -0.261 0.000 1.264 166 W CB -0.942 28.368 29.460 -0.250 0.000 1.154 166 W HN 0.158 nan 8.180 nan 0.000 0.483 167 P HA -0.296 nan 4.420 nan 0.000 0.203 167 P C 1.431 178.677 177.300 -0.091 0.000 1.087 167 P CA 3.396 66.447 63.100 -0.081 0.000 0.952 167 P CB -0.723 30.972 31.700 -0.008 0.000 0.758 168 A N -1.335 121.490 122.820 0.009 0.000 2.042 168 A HA -0.229 4.091 4.320 0.000 0.000 0.222 168 A C 2.232 179.846 177.584 0.050 0.000 1.167 168 A CA 1.676 53.720 52.037 0.010 0.000 0.649 168 A CB -1.449 17.639 19.000 0.146 0.000 0.809 168 A HN 0.156 nan 8.150 nan 0.000 0.457 169 I N -1.621 119.013 120.570 0.106 0.000 2.726 169 I HA 0.070 4.240 4.170 0.000 0.000 0.243 169 I C 2.722 178.692 176.117 -0.245 0.000 1.082 169 I CA 1.162 62.525 61.300 0.104 0.000 1.447 169 I CB -1.270 36.932 38.000 0.336 0.000 1.250 169 I HN 0.362 nan 8.210 nan 0.000 0.453 170 A N 1.740 124.205 122.820 -0.592 0.000 1.900 170 A HA -0.431 3.889 4.320 0.000 0.000 0.250 170 A C 2.480 179.686 177.584 -0.629 0.000 2.132 170 A CA 3.742 54.946 52.037 -1.388 0.000 0.861 170 A CB -1.674 16.033 19.000 -2.155 0.000 0.830 170 A HN 0.584 nan 8.150 nan 0.000 0.499 171 A N -1.285 121.270 122.820 -0.441 0.000 1.896 171 A HA -0.133 4.187 4.320 0.000 0.000 0.220 171 A C 1.741 179.281 177.584 -0.073 0.000 1.206 171 A CA 2.198 54.107 52.037 -0.214 0.000 0.647 171 A CB -0.861 18.037 19.000 -0.170 0.000 0.828 171 A HN 0.774 nan 8.150 nan 0.000 0.455 172 L N -0.288 120.911 121.223 -0.041 0.000 2.821 172 L HA -0.035 4.306 4.340 0.000 0.000 0.254 172 L C 1.389 178.432 176.870 0.289 0.000 1.151 172 L CA 1.093 55.992 54.840 0.099 0.000 0.937 172 L CB -1.175 40.957 42.059 0.121 0.000 1.141 172 L HN 0.533 nan 8.230 nan 0.000 0.425 173 H N -2.338 116.772 119.070 0.066 0.000 2.893 173 H HA 0.220 4.776 4.556 0.000 0.000 0.270 173 H C 0.527 175.910 175.328 0.092 0.000 1.095 173 H CA -0.465 55.653 56.048 0.116 0.000 1.186 173 H CB 0.780 30.654 29.762 0.186 0.000 1.562 173 H HN 0.409 nan 8.280 nan 0.000 0.536 174 Q N 0.892 120.791 119.800 0.164 0.000 2.540 174 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 174 Q C -0.346 175.714 176.000 0.099 0.000 1.084 174 Q CA 0.117 55.984 55.803 0.107 0.000 0.956 174 Q CB 0.887 29.665 28.738 0.067 0.000 1.303 174 Q HN 0.273 nan 8.270 nan 0.000 0.509 175 A N 1.005 123.872 122.820 0.078 0.000 2.401 175 A HA 0.727 5.047 4.320 0.000 0.000 0.310 175 A C -0.704 176.916 177.584 0.060 0.000 1.075 175 A CA -0.567 51.511 52.037 0.068 0.000 0.746 175 A CB 1.883 20.918 19.000 0.059 0.000 1.277 175 A HN 0.597 nan 8.150 nan 0.000 0.425 176 T N 0.360 114.950 114.554 0.059 0.000 2.910 176 T HA 0.496 4.847 4.350 0.000 0.000 0.287 176 T C -0.631 174.100 174.700 0.051 0.000 1.050 176 T CA -0.535 61.598 62.100 0.055 0.000 1.011 176 T CB 1.492 70.396 68.868 0.060 0.000 1.195 176 T HN 0.652 nan 8.240 nan 0.000 0.540 177 E N 1.661 121.891 120.200 0.051 0.000 2.173 177 E HA 0.215 4.565 4.350 0.000 0.000 0.249 177 E C -1.086 175.555 176.600 0.069 0.000 0.923 177 E CA -0.553 55.880 56.400 0.054 0.000 0.754 177 E CB 0.424 30.153 29.700 0.049 0.000 1.177 177 E HN 0.276 nan 8.360 nan 0.000 0.430 178 Q N 2.586 122.418 119.800 0.053 0.000 2.406 178 Q HA 0.168 4.508 4.340 0.000 0.000 0.242 178 Q C -0.847 175.211 176.000 0.097 0.000 1.036 178 Q CA 0.170 55.992 55.803 0.032 0.000 0.904 178 Q CB 0.105 28.778 28.738 -0.109 0.000 1.244 178 Q HN 0.555 nan 8.270 nan 0.000 0.478 179 H N 1.374 120.432 119.070 -0.020 0.000 2.750 179 H HA -0.238 4.318 4.556 0.000 0.000 0.327 179 H C 0.917 176.242 175.328 -0.004 0.000 1.199 179 H CA -0.044 55.993 56.048 -0.018 0.000 1.149 179 H CB -1.179 28.564 29.762 -0.033 0.000 1.543 179 H HN 1.046 nan 8.280 nan 0.000 0.427 180 G N 0.178 109.039 108.800 0.102 0.000 2.168 180 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 180 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 180 G C 0.070 175.004 174.900 0.057 0.000 0.977 180 G CA 0.932 46.068 45.100 0.060 0.000 0.659 180 G HN 0.612 nan 8.290 nan 0.000 0.533 181 Q N -1.345 118.495 119.800 0.067 0.000 2.496 181 Q HA 0.778 5.118 4.340 0.000 0.000 0.286 181 Q C -1.064 174.965 176.000 0.047 0.000 1.103 181 Q CA -1.115 54.719 55.803 0.052 0.000 0.813 181 Q CB 2.095 30.867 28.738 0.056 0.000 1.444 181 Q HN 0.339 nan 8.270 nan 0.000 0.443 182 L N 1.176 122.423 121.223 0.039 0.000 2.334 182 L HA 0.654 4.994 4.340 0.000 0.000 0.276 182 L C -1.355 175.536 176.870 0.035 0.000 1.014 182 L CA 0.068 54.931 54.840 0.037 0.000 0.815 182 L CB 1.542 43.620 42.059 0.032 0.000 1.268 182 L HN 0.693 nan 8.230 nan 0.000 0.428 183 M N 1.885 121.509 119.600 0.039 0.000 2.721 183 M HA 0.406 4.887 4.480 0.000 0.000 0.271 183 M C -0.732 175.593 176.300 0.040 0.000 1.259 183 M CA -0.665 54.657 55.300 0.037 0.000 0.835 183 M CB 2.330 34.967 32.600 0.061 0.000 1.689 183 M HN 0.452 nan 8.290 nan 0.000 0.470 184 S N 0.885 116.603 115.700 0.031 0.000 2.525 184 S HA 0.487 4.957 4.470 0.000 0.000 0.290 184 S C 1.300 175.958 174.600 0.097 0.000 1.152 184 S CA -0.757 57.471 58.200 0.046 0.000 1.072 184 S CB 1.180 64.359 63.200 -0.035 0.000 1.027 184 S HN 0.674 nan 8.310 nan 0.000 0.500 185 L N 1.891 123.189 121.223 0.125 0.000 2.030 185 L HA -0.333 4.007 4.340 0.000 0.000 0.222 185 L C 2.680 179.655 176.870 0.175 0.000 1.082 185 L CA 2.016 56.944 54.840 0.147 0.000 0.785 185 L CB -1.243 40.901 42.059 0.141 0.000 0.895 185 L HN 0.844 nan 8.230 nan 0.000 0.439 186 A N 0.643 123.583 122.820 0.200 0.000 1.862 186 A HA -0.337 3.983 4.320 0.000 0.000 0.214 186 A C 1.788 179.464 177.584 0.152 0.000 1.228 186 A CA 2.493 54.661 52.037 0.218 0.000 0.665 186 A CB -1.187 17.986 19.000 0.287 0.000 0.845 186 A HN 0.473 nan 8.150 nan 0.000 0.459 187 D N -0.475 119.976 120.400 0.084 0.000 2.412 187 D HA -0.255 4.386 4.640 0.000 0.000 0.191 187 D C 1.793 178.139 176.300 0.076 0.000 1.019 187 D CA 1.800 55.819 54.000 0.031 0.000 0.866 187 D CB -0.438 40.363 40.800 0.001 0.000 0.966 187 D HN 0.319 nan 8.370 nan 0.000 0.459 188 L N 0.529 121.827 121.223 0.125 0.000 2.013 188 L HA -0.195 4.145 4.340 0.000 0.000 0.212 188 L C 2.213 179.221 176.870 0.230 0.000 1.073 188 L CA 1.255 56.182 54.840 0.145 0.000 0.753 188 L CB -0.339 41.799 42.059 0.131 0.000 0.890 188 L HN 0.061 nan 8.230 nan 0.000 0.432 189 V N 0.020 120.129 119.914 0.324 0.000 2.546 189 V HA -0.257 3.863 4.120 0.000 0.000 0.254 189 V C 2.543 178.920 176.094 0.472 0.000 1.076 189 V CA 1.794 64.389 62.300 0.492 0.000 1.087 189 V CB -1.295 30.730 31.823 0.337 0.000 0.674 189 V HN 0.659 nan 8.190 nan 0.000 0.470 190 G N -1.702 107.255 108.800 0.261 0.000 2.494 190 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 190 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 190 G C 1.401 176.376 174.900 0.124 0.000 1.140 190 G CA 0.205 45.401 45.100 0.161 0.000 0.801 190 G HN 0.417 nan 8.290 nan 0.000 0.536 191 F N 1.536 121.454 119.950 -0.054 0.000 2.128 191 F HA 0.155 4.682 4.527 0.000 0.000 0.295 191 F C 1.826 177.526 175.800 -0.166 0.000 1.100 191 F CA -0.320 57.569 58.000 -0.187 0.000 1.260 191 F CB -0.405 38.382 39.000 -0.356 0.000 1.009 191 F HN 0.087 nan 8.300 nan 0.000 0.476 192 H N -0.078 119.115 119.070 0.205 0.000 2.639 192 H HA 0.119 4.675 4.556 0.000 0.000 0.373 192 H C -0.117 175.267 175.328 0.094 0.000 1.372 192 H CA -0.060 55.900 56.048 -0.147 0.000 1.448 192 H CB -0.469 28.899 29.762 -0.658 0.000 1.544 192 H HN 0.012 nan 8.280 nan 0.000 0.615 193 F N -1.806 118.284 119.950 0.234 0.000 2.057 193 F HA -0.201 4.326 4.527 0.000 0.000 0.201 193 F C 0.151 176.064 175.800 0.189 0.000 1.016 193 F CA -0.164 57.932 58.000 0.161 0.000 0.809 193 F CB -2.134 36.974 39.000 0.180 0.000 1.036 193 F HN 0.104 nan 8.300 nan 0.000 0.764 194 V N 1.518 121.592 119.914 0.266 0.000 3.211 194 V HA 0.904 5.024 4.120 0.000 0.000 0.319 194 V C 0.385 176.613 176.094 0.223 0.000 1.096 194 V CA -0.920 61.501 62.300 0.202 0.000 1.029 194 V CB 2.071 33.958 31.823 0.105 0.000 1.137 194 V HN 0.699 nan 8.190 nan 0.000 0.453 195 R N 0.377 120.952 120.500 0.124 0.000 2.867 195 R HA 0.767 5.107 4.340 0.000 0.000 0.094 195 R C 0.285 176.597 176.300 0.020 0.000 0.651 195 R CA 0.198 56.370 56.100 0.120 0.000 0.468 195 R CB -0.368 29.964 30.300 0.053 0.000 0.402 195 R HN 0.872 nan 8.270 nan 0.000 0.328 196 T N -3.398 111.130 114.554 -0.044 0.000 2.631 196 T HA 0.368 4.718 4.350 0.000 0.000 0.217 196 T C 0.423 175.072 174.700 -0.085 0.000 0.958 196 T CA 0.055 62.127 62.100 -0.047 0.000 1.308 196 T CB 0.086 68.953 68.868 -0.001 0.000 1.866 196 T HN 0.261 nan 8.240 nan 0.000 0.429 197 S N -1.027 114.646 115.700 -0.045 0.000 3.574 197 S HA 0.519 4.989 4.470 0.000 0.000 0.212 197 S C 1.150 175.739 174.600 -0.019 0.000 1.056 197 S CA -0.437 57.740 58.200 -0.039 0.000 1.501 197 S CB 0.284 63.472 63.200 -0.021 0.000 0.931 197 S HN 0.539 nan 8.310 nan 0.000 0.630 198 M N 1.281 120.878 119.600 -0.004 0.000 2.553 198 M HA 0.279 4.759 4.480 0.000 0.000 0.255 198 M C -1.106 175.211 176.300 0.028 0.000 1.181 198 M CA 0.960 56.261 55.300 0.002 0.000 1.210 198 M CB -1.883 30.705 32.600 -0.019 0.000 1.280 198 M HN 0.559 nan 8.290 nan 0.000 0.495 199 P HA 0.269 nan 4.420 nan 0.000 0.402 199 P C -0.389 176.934 177.300 0.039 0.000 1.322 199 P CA 0.211 63.327 63.100 0.027 0.000 1.636 199 P CB 1.139 32.854 31.700 0.024 0.000 1.696 200 E N -0.463 119.774 120.200 0.063 0.000 4.403 200 E HA 0.518 4.868 4.350 0.000 0.000 0.229 200 E C -1.010 175.699 176.600 0.182 0.000 1.038 200 E CA -0.673 55.778 56.400 0.085 0.000 1.122 200 E CB 0.876 30.610 29.700 0.057 0.000 2.128 200 E HN -0.187 nan 8.360 nan 0.000 0.460 201 Y N -1.378 118.916 120.300 -0.010 0.000 2.889 201 Y HA 0.093 4.643 4.550 0.000 0.000 0.389 201 Y C -0.941 174.956 175.900 -0.006 0.000 1.068 201 Y CA 0.055 58.148 58.100 -0.011 0.000 1.969 201 Y CB -0.491 37.959 38.460 -0.017 0.000 1.652 201 Y HN 0.644 nan 8.280 nan 0.000 0.663 202 I N 1.724 121.637 120.570 -1.094 0.000 5.446 202 I HA -0.021 4.149 4.170 0.000 0.000 0.316 202 I C 0.369 175.970 176.117 -0.860 0.000 0.798 202 I CA 0.874 61.740 61.300 -0.723 0.000 1.723 202 I CB -0.341 37.485 38.000 -0.291 0.000 2.748 202 I HN 0.773 nan 8.210 nan 0.000 0.908 203 R N 1.214 121.284 120.500 -0.717 0.000 1.113 203 R HA -0.198 4.143 4.340 0.000 0.000 0.163 203 R C 0.717 176.885 176.300 -0.220 0.000 0.406 203 R CA 1.184 57.068 56.100 -0.360 0.000 0.256 203 R CB -0.760 29.435 30.300 -0.174 0.000 1.720 203 R HN 0.428 nan 8.270 nan 0.000 0.587 204 M N -1.431 118.070 119.600 -0.165 0.000 1.893 204 M HA 0.047 4.527 4.480 0.000 0.000 0.389 204 M C 0.822 177.110 176.300 -0.021 0.000 0.807 204 M CA 0.338 55.611 55.300 -0.045 0.000 1.178 204 M CB 0.784 33.381 32.600 -0.006 0.000 2.351 204 M HN 0.063 nan 8.290 nan 0.000 0.819 205 V N 1.964 121.850 119.914 -0.046 0.000 2.216 205 V HA -0.238 3.882 4.120 0.000 0.000 0.243 205 V C 2.355 178.450 176.094 0.001 0.000 1.044 205 V CA 2.337 64.624 62.300 -0.022 0.000 0.995 205 V CB -1.078 30.726 31.823 -0.032 0.000 0.633 205 V HN 0.629 nan 8.190 nan 0.000 0.446 206 E N 1.468 121.664 120.200 -0.006 0.000 2.301 206 E HA -0.294 4.056 4.350 0.000 0.000 0.202 206 E C 1.919 178.539 176.600 0.033 0.000 1.017 206 E CA 1.754 58.160 56.400 0.011 0.000 0.831 206 E CB -0.468 29.232 29.700 -0.000 0.000 0.742 206 E HN 0.665 nan 8.360 nan 0.000 0.491 207 R N 0.120 120.644 120.500 0.040 0.000 2.033 207 R HA 0.168 4.508 4.340 0.000 0.000 0.219 207 R C 2.401 178.755 176.300 0.089 0.000 1.223 207 R CA 0.980 57.121 56.100 0.070 0.000 0.971 207 R CB -0.674 29.672 30.300 0.077 0.000 0.855 207 R HN 0.266 nan 8.270 nan 0.000 0.452 208 G N 0.924 109.773 108.800 0.081 0.000 3.262 208 G HA2 0.006 3.967 3.960 0.000 0.000 0.222 208 G HA3 0.006 3.967 3.960 0.000 0.000 0.222 208 G C -0.493 174.454 174.900 0.079 0.000 1.269 208 G CA 0.284 45.440 45.100 0.093 0.000 1.032 208 G HN 0.133 nan 8.290 nan 0.000 0.502 209 T N -0.189 114.414 114.554 0.082 0.000 2.991 209 T HA 0.327 4.677 4.350 0.000 0.000 0.303 209 T C 0.716 175.466 174.700 0.083 0.000 1.015 209 T CA -0.444 61.698 62.100 0.069 0.000 1.007 209 T CB 2.137 71.026 68.868 0.036 0.000 1.034 209 T HN 0.064 nan 8.240 nan 0.000 0.446 210 L N 2.210 123.493 121.223 0.100 0.000 3.400 210 L HA -0.355 3.985 4.340 0.000 0.000 0.158 210 L C 2.223 179.146 176.870 0.088 0.000 4.462 210 L CA 2.675 57.570 54.840 0.091 0.000 0.423 210 L CB -0.617 41.477 42.059 0.058 0.000 3.561 210 L HN 0.701 nan 8.230 nan 0.000 0.641 211 R N -0.299 120.245 120.500 0.074 0.000 2.276 211 R HA -0.129 4.211 4.340 0.000 0.000 0.243 211 R C 1.367 177.717 176.300 0.083 0.000 1.161 211 R CA 2.037 58.177 56.100 0.067 0.000 1.007 211 R CB -0.434 29.903 30.300 0.062 0.000 0.867 211 R HN 0.848 nan 8.270 nan 0.000 0.472 212 T N -3.402 111.224 114.554 0.119 0.000 2.281 212 T HA 0.167 4.517 4.350 0.000 0.000 0.180 212 T C 0.491 175.278 174.700 0.145 0.000 0.683 212 T CA -0.552 61.643 62.100 0.158 0.000 1.735 212 T CB -0.515 68.519 68.868 0.277 0.000 3.036 212 T HN -0.103 nan 8.240 nan 0.000 0.399 213 F N 2.940 122.909 119.950 0.031 0.000 2.538 213 F HA 0.432 4.960 4.527 0.000 0.000 0.363 213 F C 1.410 177.219 175.800 0.015 0.000 1.227 213 F CA 0.284 58.295 58.000 0.018 0.000 1.272 213 F CB -0.890 38.117 39.000 0.012 0.000 1.734 213 F HN 0.788 nan 8.300 nan 0.000 0.685 214 G N 1.007 109.862 108.800 0.092 0.000 4.782 214 G HA2 0.130 4.090 3.960 0.000 0.000 0.221 214 G HA3 0.130 4.090 3.960 0.000 0.000 0.221 214 G C 0.508 175.426 174.900 0.029 0.000 0.706 214 G CA 0.121 45.260 45.100 0.064 0.000 1.108 214 G HN 0.422 nan 8.290 nan 0.000 0.722 215 K N -0.558 119.838 120.400 -0.006 0.000 2.026 215 K HA 0.083 4.404 4.320 0.000 0.000 0.125 215 K C 1.172 177.732 176.600 -0.067 0.000 2.119 215 K CA 1.332 57.611 56.287 -0.013 0.000 1.133 215 K CB -0.349 32.160 32.500 0.016 0.000 2.262 215 K HN -0.031 nan 8.250 nan 0.000 0.449 216 E N 1.504 121.616 120.200 -0.148 0.000 2.016 216 E HA 0.003 4.353 4.350 0.000 0.000 0.190 216 E C 0.119 176.505 176.600 -0.357 0.000 0.985 216 E CA 1.637 57.851 56.400 -0.311 0.000 0.802 216 E CB -0.046 29.258 29.700 -0.661 0.000 0.762 216 E HN 0.295 nan 8.360 nan 0.000 0.448 217 V N 0.928 120.612 119.914 -0.384 0.000 2.484 217 V HA 0.180 4.300 4.120 0.000 0.000 0.276 217 V C -0.047 175.958 176.094 -0.148 0.000 0.976 217 V CA 0.223 62.367 62.300 -0.260 0.000 1.141 217 V CB -1.023 30.723 31.823 -0.129 0.000 0.975 217 V HN 0.369 nan 8.190 nan 0.000 0.466 218 V N 2.156 121.980 119.914 -0.150 0.000 5.567 218 V HA 0.251 4.371 4.120 0.000 0.000 0.262 218 V C -1.405 174.627 176.094 -0.103 0.000 1.013 218 V CA -0.989 61.260 62.300 -0.085 0.000 1.578 218 V CB -1.318 30.477 31.823 -0.047 0.000 0.178 218 V HN 0.695 nan 8.190 nan 0.000 0.438 219 P HA -0.244 nan 4.420 nan 0.000 0.292 219 P C 1.014 178.272 177.300 -0.070 0.000 1.776 219 P CA 2.288 65.314 63.100 -0.122 0.000 1.627 219 P CB -0.073 31.494 31.700 -0.222 0.000 0.457 220 V N -5.119 114.750 119.914 -0.076 0.000 3.596 220 V HA 0.152 4.272 4.120 0.000 0.000 1.008 220 V C 0.414 176.486 176.094 -0.035 0.000 2.861 220 V CA 1.155 63.431 62.300 -0.041 0.000 4.406 220 V CB -1.375 30.439 31.823 -0.015 0.000 0.924 220 V HN 1.049 nan 8.190 nan 0.000 1.045 221 A N -1.271 121.514 122.820 -0.058 0.000 2.734 221 A HA 0.524 4.844 4.320 0.000 0.000 0.214 221 A C 0.432 177.974 177.584 -0.070 0.000 2.545 221 A CA 1.020 53.023 52.037 -0.056 0.000 1.733 221 A CB -1.095 17.892 19.000 -0.022 0.000 0.273 221 A HN 2.091 nan 8.150 nan 0.000 0.538 222 A N 0.122 122.922 122.820 -0.033 0.000 2.325 222 A HA 0.772 5.092 4.320 0.000 0.000 0.333 222 A C 0.183 177.790 177.584 0.039 0.000 1.155 222 A CA -0.484 51.566 52.037 0.021 0.000 0.814 222 A CB 0.174 19.220 19.000 0.077 0.000 1.206 222 A HN 0.771 nan 8.150 nan 0.000 0.482 223 F N 0.753 120.704 119.950 0.001 0.000 1.949 223 F HA 0.301 4.828 4.527 0.001 0.000 0.229 223 F C 0.594 176.476 175.800 0.137 0.000 1.008 223 F CA 1.439 59.440 58.000 0.002 0.000 1.218 223 F CB -0.061 38.917 39.000 -0.036 0.000 1.903 223 F HN 0.522 nan 8.300 nan 0.000 0.507 224 F N -0.333 119.765 119.950 0.246 0.000 2.155 224 F HA 0.061 4.588 4.527 0.000 0.000 0.516 224 F C -0.168 175.680 175.800 0.079 0.000 1.283 224 F CA -0.096 57.966 58.000 0.102 0.000 1.655 224 F CB -1.144 37.893 39.000 0.061 0.000 2.647 224 F HN 0.564 nan 8.300 nan 0.000 0.724 225 S N 2.085 118.007 115.700 0.370 0.000 2.655 225 S HA 0.790 5.260 4.470 0.000 0.000 0.266 225 S C -0.058 174.619 174.600 0.129 0.000 1.149 225 S CA -0.497 57.815 58.200 0.187 0.000 0.818 225 S CB 1.652 64.939 63.200 0.146 0.000 1.130 225 S HN 1.499 nan 8.310 nan 0.000 0.476 226 G N -0.412 108.461 108.800 0.121 0.000 4.125 226 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 226 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 226 G C -0.351 174.695 174.900 0.244 0.000 1.273 226 G CA -0.345 44.807 45.100 0.087 0.000 1.095 226 G HN 0.561 nan 8.290 nan 0.000 0.582 227 F N 0.385 120.362 119.950 0.046 0.000 2.664 227 F HA 0.098 4.625 4.527 0.000 0.000 0.303 227 F C 1.755 177.587 175.800 0.054 0.000 1.092 227 F CA -0.210 57.827 58.000 0.062 0.000 1.305 227 F CB 1.001 40.071 39.000 0.116 0.000 1.054 227 F HN 0.083 nan 8.300 nan 0.000 0.565 228 V N -0.774 119.248 119.914 0.180 0.000 3.444 228 V HA -0.180 3.941 4.120 0.000 0.000 0.271 228 V C 1.926 178.064 176.094 0.074 0.000 1.188 228 V CA 1.217 63.586 62.300 0.115 0.000 1.168 228 V CB -1.401 30.473 31.823 0.085 0.000 0.810 228 V HN 0.454 nan 8.190 nan 0.000 0.500 229 S N -0.067 115.653 115.700 0.033 0.000 2.889 229 S HA -0.028 4.443 4.470 0.000 0.000 0.235 229 S C 1.163 175.730 174.600 -0.055 0.000 0.978 229 S CA 0.303 58.487 58.200 -0.026 0.000 1.010 229 S CB -0.729 62.409 63.200 -0.104 0.000 0.799 229 S HN 0.516 nan 8.310 nan 0.000 0.534 230 M N 1.160 120.745 119.600 -0.025 0.000 2.941 230 M HA 0.149 4.629 4.480 0.000 0.000 0.199 230 M C 0.055 176.317 176.300 -0.064 0.000 1.245 230 M CA 0.332 55.615 55.300 -0.028 0.000 1.137 230 M CB -0.793 31.808 32.600 0.003 0.000 1.712 230 M HN 0.386 nan 8.290 nan 0.000 0.433 231 M N -1.820 117.752 119.600 -0.047 0.000 2.461 231 M HA 0.059 4.539 4.480 0.000 0.000 0.255 231 M C 1.842 178.206 176.300 0.106 0.000 1.137 231 M CA 0.363 55.642 55.300 -0.034 0.000 1.086 231 M CB -1.248 31.366 32.600 0.022 0.000 1.356 231 M HN 0.073 nan 8.290 nan 0.000 0.487 232 V N 0.954 120.895 119.914 0.045 0.000 2.313 232 V HA -0.341 3.779 4.120 0.000 0.000 0.253 232 V C 2.312 178.521 176.094 0.192 0.000 1.070 232 V CA 2.389 64.722 62.300 0.056 0.000 1.057 232 V CB -0.884 30.945 31.823 0.010 0.000 0.653 232 V HN 0.437 nan 8.190 nan 0.000 0.450 233 Y N 0.145 120.480 120.300 0.059 0.000 1.979 233 Y HA -0.366 4.184 4.550 -0.000 0.000 0.262 233 Y C 2.228 178.277 175.900 0.249 0.000 1.142 233 Y CA 1.811 59.986 58.100 0.126 0.000 1.096 233 Y CB -1.168 37.284 38.460 -0.014 0.000 0.958 233 Y HN 0.276 nan 8.280 nan 0.000 0.484 234 F N -0.052 120.172 119.950 0.457 0.000 2.071 234 F HA -0.478 4.049 4.527 0.000 0.000 0.291 234 F C 2.571 178.519 175.800 0.245 0.000 1.070 234 F CA 1.710 59.860 58.000 0.249 0.000 1.262 234 F CB -0.545 38.432 39.000 -0.039 0.000 0.983 234 F HN 0.385 nan 8.300 nan 0.000 0.493 235 L N -0.515 120.905 121.223 0.329 0.000 1.961 235 L HA -0.272 4.068 4.340 0.000 0.000 0.210 235 L C 2.290 179.341 176.870 0.302 0.000 1.072 235 L CA 2.191 57.135 54.840 0.173 0.000 0.749 235 L CB -0.967 41.129 42.059 0.062 0.000 0.889 235 L HN 0.405 nan 8.230 nan 0.000 0.432 236 W N 0.383 121.781 121.300 0.164 0.000 2.283 236 W HA -0.344 4.317 4.660 0.000 0.000 0.335 236 W C 0.874 177.584 176.519 0.318 0.000 1.313 236 W CA 1.907 59.352 57.345 0.166 0.000 1.263 236 W CB -0.686 28.727 29.460 -0.078 0.000 1.141 236 W HN 0.276 nan 8.180 nan 0.000 0.468 237 W N 2.036 123.609 121.300 0.455 0.000 2.812 237 W HA 0.057 4.717 4.660 -0.001 0.000 0.376 237 W C 0.498 177.171 176.519 0.256 0.000 1.309 237 W CA 0.045 57.606 57.345 0.359 0.000 1.479 237 W CB -0.330 29.340 29.460 0.351 0.000 1.595 237 W HN 0.114 nan 8.180 nan 0.000 0.508 238 F N 2.437 122.703 119.950 0.527 0.000 2.764 238 F HA 0.162 4.690 4.527 0.001 0.000 0.342 238 F C 0.557 176.527 175.800 0.284 0.000 0.873 238 F CA -0.310 57.957 58.000 0.445 0.000 1.086 238 F CB -0.796 38.255 39.000 0.084 0.000 0.937 238 F HN -0.235 nan 8.300 nan 0.000 0.623 239 V N 3.073 121.898 119.914 -1.816 0.000 2.747 239 V HA 0.194 4.314 4.120 0.000 0.000 0.214 239 V C 1.135 176.802 176.094 -0.712 0.000 1.266 239 V CA 1.420 62.760 62.300 -1.600 0.000 1.369 239 V CB -1.708 29.402 31.823 -1.187 0.000 1.269 239 V HN 0.862 nan 8.190 nan 0.000 0.504 240 G N 1.888 110.601 108.800 -0.145 0.000 3.732 240 G HA2 0.015 3.975 3.960 0.000 0.000 0.165 240 G HA3 0.015 3.975 3.960 0.000 0.000 0.165 240 G C 0.969 176.105 174.900 0.393 0.000 1.337 240 G CA -0.008 45.260 45.100 0.280 0.000 0.830 240 G HN 0.502 nan 8.290 nan 0.000 0.771 241 K N -0.197 120.479 120.400 0.459 0.000 2.103 241 K HA 0.019 4.339 4.320 0.000 0.000 0.204 241 K C 1.812 178.711 176.600 0.498 0.000 1.052 241 K CA 0.850 57.444 56.287 0.511 0.000 0.945 241 K CB -0.038 32.893 32.500 0.718 0.000 0.722 241 K HN 0.446 nan 8.250 nan 0.000 0.443 242 W N 0.473 121.969 121.300 0.327 0.000 3.077 242 W HA -0.101 4.559 4.660 0.000 0.000 0.245 242 W C 1.147 177.705 176.519 0.064 0.000 1.316 242 W CA -0.154 57.309 57.345 0.197 0.000 1.537 242 W CB 0.333 29.919 29.460 0.210 0.000 1.131 242 W HN 0.107 nan 8.180 nan 0.000 0.695 243 Y N 0.911 121.265 120.300 0.090 0.000 2.422 243 Y HA -0.022 4.529 4.550 0.001 0.000 0.291 243 Y C 2.531 178.411 175.900 -0.033 0.000 1.144 243 Y CA 1.727 59.778 58.100 -0.082 0.000 1.208 243 Y CB -0.762 37.662 38.460 -0.059 0.000 1.195 243 Y HN -0.126 nan 8.280 nan 0.000 0.535 244 S N -0.947 114.775 115.700 0.036 0.000 2.751 244 S HA -0.120 4.350 4.470 0.000 0.000 0.248 244 S C 1.322 175.819 174.600 -0.172 0.000 0.979 244 S CA 1.238 59.392 58.200 -0.077 0.000 0.987 244 S CB -0.943 62.288 63.200 0.053 0.000 0.777 244 S HN 0.510 nan 8.310 nan 0.000 0.544 245 T N 1.454 115.905 114.554 -0.173 0.000 3.082 245 T HA 0.082 4.432 4.350 0.000 0.000 0.235 245 T C 0.935 175.471 174.700 -0.272 0.000 0.991 245 T CA 0.922 62.933 62.100 -0.149 0.000 1.220 245 T CB -0.480 68.466 68.868 0.130 0.000 0.909 245 T HN 0.485 nan 8.240 nan 0.000 0.424 246 T N 3.194 117.530 114.554 -0.364 0.000 4.210 246 T HA 0.076 4.426 4.350 0.000 0.000 0.247 246 T C 0.050 174.527 174.700 -0.373 0.000 0.883 246 T CA 0.542 62.421 62.100 -0.367 0.000 0.927 246 T CB -0.464 68.162 68.868 -0.402 0.000 1.271 246 T HN 0.061 nan 8.240 nan 0.000 0.692 247 K N 0.914 121.117 120.400 -0.329 0.000 3.239 247 K HA 0.395 4.716 4.320 0.000 0.000 0.204 247 K C -0.633 175.805 176.600 -0.270 0.000 1.126 247 K CA -0.205 55.914 56.287 -0.281 0.000 0.948 247 K CB 0.967 33.303 32.500 -0.273 0.000 0.818 247 K HN 0.089 nan 8.250 nan 0.000 0.480 248 V N 1.899 121.672 119.914 -0.235 0.000 2.666 248 V HA 0.261 4.381 4.120 0.000 0.000 0.261 248 V C -0.078 175.931 176.094 -0.141 0.000 0.892 248 V CA -0.968 61.210 62.300 -0.202 0.000 0.937 248 V CB -0.575 31.124 31.823 -0.206 0.000 1.063 248 V HN 0.442 nan 8.190 nan 0.000 0.494 249 I N 0.000 120.499 120.570 -0.118 0.000 2.984 249 I HA 0.000 4.170 4.170 0.000 0.000 0.288 249 I CA 0.000 61.249 61.300 -0.084 0.000 1.566 249 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494