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_J 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 4.863 4.527 0.012 0.000 0.333 13 F C 2.074 177.891 175.800 0.029 0.000 1.104 13 F CA -0.068 57.950 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 0.016 4.585 4.556 0.021 0.000 0.313 14 H C 0.490 175.868 175.328 0.084 0.000 1.025 14 H CA 1.376 57.504 56.048 0.133 0.000 1.245 14 H CB -0.152 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 4.574 4.470 0.017 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 1.324 64.604 63.200 0.133 0.000 0.921 15 S HN 0.267 nan 8.310 nan 0.000 0.527 16 V N 0.823 120.744 119.914 0.011 0.000 3.330 16 V HA 0.048 4.178 4.120 0.017 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 0.107 122.894 122.820 -0.056 0.000 3.215 17 A HA 0.602 4.932 4.320 0.017 0.000 0.320 17 A C 0.874 178.409 177.584 -0.081 0.000 1.084 17 A CA 0.289 52.284 52.037 -0.070 0.000 0.969 17 A CB 0.116 19.091 19.000 -0.042 0.000 1.064 17 A HN 0.482 nan 8.150 nan 0.000 0.513 18 E N -0.690 119.417 120.200 -0.155 0.000 1.474 18 E HA -0.051 4.309 4.350 0.017 0.000 0.228 18 E C 1.381 177.652 176.600 -0.548 0.000 1.061 18 E CA 0.808 57.102 56.400 -0.176 0.000 1.329 18 E CB -1.018 28.669 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 0.161 4.491 4.320 0.017 0.000 0.220 19 A C 2.092 179.116 177.584 -0.934 0.000 1.159 19 A CA 2.184 53.456 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 -1.274 121.259 122.820 -0.479 0.000 2.085 20 A HA 0.437 4.767 4.320 0.017 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 -0.811 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 3.784 3.960 0.017 0.000 0.215 21 G HA3 -0.187 3.784 3.960 0.017 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 0.438 4.909 4.460 0.017 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 -2.315 25.652 27.740 0.378 0.000 1.459 22 C HN 0.230 nan 8.230 nan 0.000 0.640 23 V N -0.231 119.688 119.914 0.008 0.000 5.044 23 V HA 0.092 4.222 4.120 0.017 0.000 0.132 23 V C 1.841 177.973 176.094 0.063 0.000 1.180 23 V CA -0.092 62.233 62.300 0.043 0.000 1.156 23 V CB -0.463 31.325 31.823 -0.057 0.000 1.523 23 V HN 0.123 nan 8.190 nan 0.000 0.618 24 K N 1.583 121.994 120.400 0.019 0.000 2.520 24 K HA -0.130 4.200 4.320 0.017 0.000 0.197 24 K C 1.824 178.486 176.600 0.104 0.000 1.044 24 K CA 1.916 58.232 56.287 0.048 0.000 0.938 24 K CB -0.480 32.010 32.500 -0.017 0.000 0.767 24 K HN 0.831 nan 8.250 nan 0.000 0.481 25 T N -4.488 110.131 114.554 0.107 0.000 3.046 25 T HA -0.015 4.346 4.350 0.017 0.000 0.242 25 T C 2.046 176.884 174.700 0.230 0.000 1.018 25 T CA 0.921 63.119 62.100 0.163 0.000 1.131 25 T CB -0.176 68.749 68.868 0.094 0.000 0.904 25 T HN 0.003 nan 8.240 nan 0.000 0.459 26 T N 1.423 116.083 114.554 0.176 0.000 2.904 26 T HA -0.097 4.263 4.350 0.017 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 -0.519 120.012 120.400 0.219 0.000 2.097 27 D HA -0.101 4.550 4.640 0.017 0.000 0.197 27 D C 1.789 178.299 176.300 0.350 0.000 0.984 27 D CA 1.042 55.208 54.000 0.277 0.000 0.826 27 D CB -0.519 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 1.072 122.447 121.300 0.126 0.000 2.380 28 W HA -0.056 4.610 4.660 0.010 0.000 0.317 28 W C 2.409 179.009 176.519 0.135 0.000 1.196 28 W CA 1.852 59.253 57.345 0.094 0.000 1.307 28 W CB -0.709 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 -0.322 119.485 119.600 0.344 0.000 2.346 29 M HA -0.235 4.256 4.480 0.017 0.000 0.263 29 M C 1.760 178.190 176.300 0.217 0.000 1.064 29 M CA 1.700 57.129 55.300 0.215 0.000 1.083 29 M CB -1.133 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 4.403 4.527 0.015 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 4.042 4.340 0.017 0.000 0.217 31 L C 2.098 178.928 176.870 -0.066 0.000 1.081 31 L CA 2.649 57.435 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 4.163 4.350 0.017 0.000 0.261 32 T C 1.846 176.566 174.700 0.033 0.000 1.053 32 T CA 1.481 63.584 62.100 0.006 0.000 1.158 32 T CB -0.448 68.393 68.868 -0.044 0.000 0.863 32 T HN 0.517 nan 8.240 nan 0.000 0.413 33 L N 0.784 122.005 121.223 -0.004 0.000 2.077 33 L HA -0.293 4.057 4.340 0.017 0.000 0.231 33 L C 2.224 179.072 176.870 -0.038 0.000 1.100 33 L CA 1.901 56.739 54.840 -0.004 0.000 0.819 33 L CB -0.586 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 -1.339 119.822 121.223 -0.104 0.000 1.933 34 L HA -0.292 4.058 4.340 0.017 0.000 0.220 34 L C 2.390 179.243 176.870 -0.029 0.000 1.078 34 L CA 1.945 56.727 54.840 -0.096 0.000 0.773 34 L CB -1.068 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 4.258 4.527 0.015 0.000 0.297 35 F C 1.843 177.620 175.800 -0.039 0.000 1.171 35 F CA 1.533 59.572 58.000 0.066 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 0.127 121.157 121.223 -0.322 0.000 3.301 36 L HA -0.017 4.333 4.340 0.017 0.000 0.269 36 L C 1.053 177.791 176.870 -0.219 0.000 1.240 36 L CA 0.663 55.258 54.840 -0.409 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 4.378 4.320 0.017 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 -0.122 4.008 4.120 0.017 0.000 0.244 38 V C 2.231 178.232 176.094 -0.155 0.000 1.041 38 V CA 2.130 64.358 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 -0.220 4.131 4.340 0.017 0.000 0.230 39 L C 2.319 179.082 176.870 -0.178 0.000 1.089 39 L CA 2.807 57.495 54.840 -0.253 0.000 0.802 39 L CB -1.332 40.435 42.059 -0.487 0.000 0.905 39 L HN 0.421 nan 8.230 nan 0.000 0.441 40 G N -1.030 107.678 108.800 -0.154 0.000 2.812 40 G HA2 -0.385 3.585 3.960 0.017 0.000 0.218 40 G HA3 -0.385 3.585 3.960 0.017 0.000 0.218 40 G C 1.405 176.278 174.900 -0.044 0.000 1.287 40 G CA 1.071 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 3.662 3.960 0.017 0.000 0.223 41 G HA3 -0.309 3.662 3.960 0.017 0.000 0.223 41 G C 1.489 176.386 174.900 -0.005 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 4.571 4.550 0.016 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 -1.334 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 4.277 4.556 0.017 0.000 0.292 43 H C 2.365 177.713 175.328 0.032 0.000 1.082 43 H CA 1.802 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 0.901 121.516 120.570 0.075 0.000 2.231 44 I HA -0.382 3.798 4.170 0.017 0.000 0.251 44 I C 2.171 178.380 176.117 0.154 0.000 1.076 44 I CA 2.325 63.638 61.300 0.022 0.000 1.347 44 I CB -1.017 37.006 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 4.367 4.556 0.017 0.000 0.308 45 H C 1.989 177.488 175.328 0.286 0.000 1.057 45 H CA 1.996 58.214 56.048 0.282 0.000 1.330 45 H CB -0.858 29.207 29.762 0.505 0.000 1.400 45 H HN 0.204 nan 8.280 nan 0.000 0.503 46 F N 0.508 120.637 119.950 0.299 0.000 2.244 46 F HA -0.316 4.221 4.527 0.017 0.000 0.301 46 F C 2.200 178.028 175.800 0.046 0.000 1.050 46 F CA 1.652 59.765 58.000 0.188 0.000 1.345 46 F CB -0.448 38.640 39.000 0.147 0.000 1.070 46 F HN 0.306 nan 8.300 nan 0.000 0.519 47 M N -0.807 118.771 119.600 -0.036 0.000 2.226 47 M HA -0.178 4.312 4.480 0.017 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 4.090 4.340 0.017 0.000 0.215 48 L C 2.497 179.219 176.870 -0.248 0.000 1.084 48 L CA 2.214 56.929 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 -2.385 111.974 114.554 -0.326 0.000 2.643 49 T HA 0.039 4.400 4.350 0.017 0.000 0.256 49 T C 1.215 175.818 174.700 -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 68.028 68.868 -0.292 0.000 0.865 49 T HN 0.277 nan 8.240 nan 0.000 0.407 50 A N 2.183 124.804 122.820 -0.331 0.000 2.915 50 A HA 0.564 4.894 4.320 0.017 0.000 0.292 50 A C 1.559 178.998 177.584 -0.242 0.000 1.632 50 A CA -0.114 51.796 52.037 -0.211 0.000 1.337 50 A CB -1.130 17.372 19.000 -0.830 0.000 1.111 50 A HN 0.610 nan 8.150 nan 0.000 0.569 51 G N 1.453 110.143 108.800 -0.185 0.000 3.241 51 G HA2 0.051 4.022 3.960 0.017 0.000 0.197 51 G HA3 0.051 4.022 3.960 0.017 0.000 0.197 51 G C -0.001 174.312 174.900 -0.979 0.000 1.198 51 G CA 0.626 45.294 45.100 -0.720 0.000 1.156 51 G HN 0.806 nan 8.290 nan 0.000 0.516 52 D N -2.071 117.899 120.400 -0.717 0.000 3.061 52 D HA -0.104 4.546 4.640 0.017 0.000 0.252 52 D C 0.421 176.362 176.300 -0.598 0.000 1.080 52 D CA 0.468 54.094 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 0.029 121.101 121.300 -0.381 0.000 3.008 53 W HA 0.129 4.799 4.660 0.017 0.000 0.355 53 W C 0.815 176.973 176.519 -0.602 0.000 1.095 53 W CA -0.092 56.968 57.345 -0.475 0.000 1.738 53 W CB 0.565 29.821 29.460 -0.340 0.000 1.091 53 W HN 0.103 nan 8.180 nan 0.000 0.574 54 D N -0.189 120.095 120.400 -0.194 0.000 2.634 54 D HA 0.225 4.875 4.640 0.017 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 -0.158 40.715 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 4.814 4.527 0.017 0.000 0.252 55 F C -1.160 173.867 175.800 -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 1.502 122.743 121.300 -0.099 0.000 2.417 56 W HA 0.557 5.227 4.660 0.018 0.000 0.315 56 W C 0.866 177.287 176.519 -0.163 0.000 1.045 56 W CA -0.660 56.598 57.345 -0.145 0.000 1.221 56 W CB 0.814 30.236 29.460 -0.063 0.000 1.309 56 W HN -0.226 nan 8.180 nan 0.000 0.453 57 V N 2.323 122.234 119.914 -0.006 0.000 2.439 57 V HA -0.372 3.758 4.120 0.017 0.000 0.253 57 V C 2.005 178.168 176.094 0.114 0.000 1.074 57 V CA 2.447 64.765 62.300 0.031 0.000 1.076 57 V CB -0.657 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 -1.961 118.502 120.400 0.105 0.000 2.348 58 D HA -0.209 4.441 4.640 0.017 0.000 0.216 58 D C 1.686 177.995 176.300 0.016 0.000 0.970 58 D CA 0.814 54.818 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 0.303 121.613 121.300 0.017 0.000 3.177 59 W HA 0.192 4.862 4.660 0.017 0.000 0.309 59 W C 0.356 176.863 176.519 -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 2.624 123.074 120.400 0.083 0.000 2.127 60 K HA 0.046 4.376 4.320 0.017 0.000 0.261 60 K C -0.369 176.526 176.600 0.490 0.000 1.129 60 K CA 0.507 56.688 56.287 -0.177 0.000 0.993 60 K CB -0.088 32.221 32.500 -0.318 0.000 1.410 60 K HN 0.235 nan 8.250 nan 0.000 0.380 61 D N 0.771 121.583 120.400 0.687 0.000 2.540 61 D HA 0.237 4.887 4.640 0.017 0.000 0.229 61 D C 1.090 177.618 176.300 0.379 0.000 1.258 61 D CA -0.219 54.096 54.000 0.525 0.000 1.158 61 D CB 0.492 41.504 40.800 0.352 0.000 1.178 61 D HN 0.156 nan 8.370 nan 0.000 0.541 62 R N -1.382 119.172 120.500 0.089 0.000 2.502 62 R HA 0.367 4.717 4.340 0.017 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 0.035 30.213 30.300 -0.203 0.000 1.202 62 R HN 0.088 nan 8.270 nan 0.000 0.509 63 R N 1.272 121.692 120.500 -0.134 0.000 2.060 63 R HA 0.064 4.414 4.340 0.017 0.000 0.206 63 R C 2.251 178.471 176.300 -0.135 0.000 1.226 63 R CA 1.192 57.224 56.100 -0.114 0.000 1.002 63 R CB -0.342 29.938 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 4.161 4.480 0.017 0.000 0.249 64 M C 1.814 177.885 176.300 -0.382 0.000 1.051 64 M CA 2.665 57.879 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 1.037 122.084 121.300 -0.422 0.000 2.394 65 W HA 0.038 4.708 4.660 0.017 0.000 0.320 65 W C -1.603 174.552 176.519 -0.605 0.000 1.148 65 W CA 0.912 57.921 57.345 -0.560 0.000 1.272 65 W CB -2.074 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 63.899 63.100 -1.449 0.000 0.766 66 P CB -0.563 30.243 31.700 -1.490 0.000 1.711 67 T N -4.107 110.125 114.554 -0.536 0.000 2.966 67 T HA 0.098 4.458 4.350 0.017 0.000 0.254 67 T C 1.364 175.828 174.700 -0.394 0.000 0.961 67 T CA 0.100 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 1.237 120.857 119.914 -0.490 0.000 2.465 68 V HA -0.002 4.128 4.120 0.017 0.000 0.230 68 V C 2.465 178.511 176.094 -0.080 0.000 1.084 68 V CA 0.774 62.806 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 1.060 121.061 119.914 0.145 0.000 2.277 69 V HA -0.265 3.865 4.120 0.017 0.000 0.255 69 V C 0.005 176.430 176.094 0.552 0.000 1.074 69 V CA 3.011 65.662 62.300 0.585 0.000 1.058 69 V CB -2.060 30.349 31.823 0.977 0.000 0.656 69 V HN 0.473 nan 8.190 nan 0.000 0.449 70 P HA -0.214 nan 4.420 nan 0.000 0.212 70 P C 1.688 179.289 177.300 0.502 0.000 1.174 70 P CA 1.893 65.250 63.100 0.428 0.000 0.934 70 P CB -0.042 31.758 31.700 0.166 0.000 0.791 71 I N -1.433 119.259 120.570 0.204 0.000 2.040 71 I HA -0.259 3.921 4.170 0.017 0.000 0.224 71 I C 2.453 178.662 176.117 0.153 0.000 1.038 71 I CA 1.382 62.705 61.300 0.040 0.000 1.330 71 I CB -1.252 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 0.850 122.133 121.223 0.100 0.000 2.186 72 L HA -0.267 4.083 4.340 0.017 0.000 0.221 72 L C 1.970 179.115 176.870 0.459 0.000 1.087 72 L CA 1.508 56.496 54.840 0.247 0.000 0.794 72 L CB -1.557 40.631 42.059 0.216 0.000 0.893 72 L HN 0.555 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 4.217 3.960 0.017 0.000 0.236 73 G HA3 0.247 4.217 3.960 0.017 0.000 0.236 73 G C 1.012 176.165 174.900 0.421 0.000 1.324 73 G CA 0.673 46.117 45.100 0.573 0.000 1.404 73 G HN 0.403 nan 8.290 nan 0.000 0.542 74 V N -4.665 115.360 119.914 0.185 0.000 3.219 74 V HA 0.293 4.423 4.120 0.017 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 -0.004 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 0.922 115.424 114.554 -0.086 0.000 4.597 75 T HA 0.310 4.670 4.350 0.017 0.000 0.214 75 T C -0.043 174.404 174.700 -0.421 0.000 0.868 75 T CA 1.324 63.302 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 -0.057 119.686 119.950 -0.346 0.000 1.750 76 F HA 0.182 4.719 4.527 0.017 0.000 0.248 76 F C 1.861 177.377 175.800 -0.473 0.000 1.260 76 F CA 0.049 57.721 58.000 -0.547 0.000 1.263 76 F CB -1.108 37.175 39.000 -1.194 0.000 2.040 76 F HN 0.267 nan 8.300 nan 0.000 0.118 77 A N 0.425 123.074 122.820 -0.283 0.000 2.139 77 A HA 0.147 4.477 4.320 0.017 0.000 0.221 77 A C 1.882 179.343 177.584 -0.205 0.000 1.159 77 A CA 2.426 54.335 52.037 -0.213 0.000 0.662 77 A CB -1.041 17.826 19.000 -0.223 0.000 0.796 77 A HN 0.503 nan 8.150 nan 0.000 0.463 78 A N -0.576 122.134 122.820 -0.183 0.000 1.896 78 A HA 0.468 4.798 4.320 0.017 0.000 0.213 78 A C 2.471 180.173 177.584 0.196 0.000 1.306 78 A CA 1.245 53.299 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 1.025 nan 8.150 nan 0.000 0.475 79 A N 0.196 123.063 122.820 0.078 0.000 1.917 79 A HA 0.044 4.374 4.320 0.017 0.000 0.219 79 A C 2.474 180.170 177.584 0.187 0.000 1.182 79 A CA 2.604 54.704 52.037 0.105 0.000 0.633 79 A CB -1.237 17.755 19.000 -0.012 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 4.025 4.320 0.017 0.000 0.221 80 A C 2.188 179.834 177.584 0.103 0.000 1.178 80 A CA 2.207 54.234 52.037 -0.016 0.000 0.642 80 A CB -0.610 18.278 19.000 -0.185 0.000 0.816 80 A HN 0.768 nan 8.150 nan 0.000 0.453 81 Q N -0.906 119.002 119.800 0.180 0.000 1.922 81 Q HA -0.001 4.350 4.340 0.017 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 -0.254 4.077 4.320 0.017 0.000 0.223 82 A C 1.772 179.663 177.584 0.510 0.000 1.180 82 A CA 1.760 54.060 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 4.513 4.527 0.017 0.000 0.296 83 F C 1.900 178.005 175.800 0.508 0.000 1.251 83 F CA 1.168 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 1.085 121.535 119.950 0.832 0.000 2.063 84 F HA -0.323 4.213 4.527 0.015 0.000 0.298 84 F C 2.553 178.700 175.800 0.577 0.000 1.105 84 F CA 2.072 60.422 58.000 0.584 0.000 1.215 84 F CB -1.560 37.582 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 0.482 0.000 2.342 85 W HA -0.248 4.422 4.660 0.017 0.000 0.297 85 W C 2.069 178.726 176.519 0.229 0.000 1.213 85 W CA 1.867 59.393 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 1.730 122.155 120.200 0.375 0.000 1.992 86 E HA -0.261 4.099 4.350 0.017 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 -1.088 28.743 29.700 0.220 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 4.654 4.740 0.017 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 4.800 4.527 0.017 0.000 0.332 88 F C 0.211 175.836 175.800 -0.292 0.000 1.215 88 F CA -0.801 57.082 58.000 -0.194 0.000 1.079 88 F CB 0.283 39.150 39.000 -0.222 0.000 1.272 88 F HN -0.310 nan 8.300 nan 0.000 0.509 89 K N 2.027 122.168 120.400 -0.432 0.000 3.273 89 K HA -0.194 4.136 4.320 0.017 0.000 0.262 89 K C -0.073 176.285 176.600 -0.402 0.000 0.850 89 K CA 0.456 56.163 56.287 -0.966 0.000 0.626 89 K CB -0.765 31.252 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 4.525 4.340 0.017 0.000 0.272 90 L C -1.385 175.762 176.870 0.462 0.000 1.050 90 L CA -1.622 53.342 54.840 0.207 0.000 0.893 90 L CB 1.115 43.271 42.059 0.162 0.000 1.272 90 L HN -0.107 nan 8.230 nan 0.000 0.435 91 P HA -0.164 nan 4.420 nan 0.000 0.278 91 P C 0.150 177.714 177.300 0.440 0.000 1.366 91 P CA 0.353 63.781 63.100 0.547 0.000 0.750 91 P CB -0.533 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 5.104 4.527 0.016 0.000 0.329 92 F C 0.878 176.888 175.800 0.351 0.000 1.198 92 F CA -0.682 57.455 58.000 0.228 0.000 1.268 92 F CB -0.079 39.000 39.000 0.132 0.000 1.584 92 F HN -0.112 nan 8.300 nan 0.000 0.570 93 G N 1.036 109.912 108.800 0.127 0.000 2.482 93 G HA2 0.192 4.162 3.960 0.017 0.000 0.184 93 G HA3 0.192 4.162 3.960 0.017 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 0.478 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 4.132 4.320 0.017 0.000 0.222 94 A C 2.581 180.203 177.584 0.063 0.000 1.199 94 A CA 3.742 55.808 52.037 0.048 0.000 0.657 94 A CB -1.375 17.665 19.000 0.067 0.000 0.823 94 A HN 0.944 nan 8.150 nan 0.000 0.463 95 T N -4.180 110.414 114.554 0.066 0.000 3.014 95 T HA -0.031 4.329 4.350 0.017 0.000 0.263 95 T C 1.766 176.471 174.700 0.009 0.000 1.078 95 T CA 1.047 63.192 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 -0.092 4.445 4.527 0.016 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 4.149 4.320 0.017 0.000 0.215 97 A C 2.044 179.773 177.584 0.242 0.000 1.212 97 A CA 2.155 54.229 52.037 0.061 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 -0.034 120.018 119.914 0.230 0.000 2.271 98 V HA -0.420 3.710 4.120 0.017 0.000 0.252 98 V C 2.657 178.814 176.094 0.105 0.000 1.037 98 V CA 3.216 65.610 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 0.445 116.228 115.700 0.138 0.000 2.451 99 S HA -0.363 4.117 4.470 0.017 0.000 0.272 99 S C 1.991 176.740 174.600 0.248 0.000 1.136 99 S CA 3.186 61.490 58.200 0.173 0.000 1.209 99 S CB -1.317 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 1.780 110.829 108.800 0.414 0.000 2.649 100 G HA2 -0.296 3.675 3.960 0.017 0.000 0.220 100 G HA3 -0.296 3.675 3.960 0.017 0.000 0.220 100 G C 1.410 176.265 174.900 -0.075 0.000 1.189 100 G CA 1.476 46.717 45.100 0.235 0.000 0.777 100 G HN 0.622 nan 8.290 nan 0.000 0.602 101 L N 0.055 121.123 121.223 -0.259 0.000 1.989 101 L HA -0.011 4.340 4.340 0.017 0.000 0.211 101 L C 2.698 179.401 176.870 -0.278 0.000 1.071 101 L CA 1.665 56.210 54.840 -0.492 0.000 0.749 101 L CB -0.706 40.895 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 4.136 4.340 0.017 0.000 0.213 102 L C 2.452 179.436 176.870 0.190 0.000 1.072 102 L CA 2.098 56.975 54.840 0.062 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 -0.713 119.962 120.570 0.176 0.000 2.700 103 I HA -0.215 3.965 4.170 0.017 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 0.176 0.000 1.463 103 I CB -0.864 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 0.529 109.360 108.800 0.053 0.000 2.439 104 G HA2 -0.117 3.853 3.960 0.017 0.000 0.212 104 G HA3 -0.117 3.853 3.960 0.017 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 -0.357 119.820 120.200 -0.038 0.000 2.006 105 E HA -0.148 4.212 4.350 0.017 0.000 0.192 105 E C 2.152 178.838 176.600 0.143 0.000 0.993 105 E CA 0.657 57.075 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 4.387 4.660 0.017 0.000 0.298 106 W C 2.009 178.569 176.519 0.069 0.000 1.228 106 W CA 0.593 57.958 57.345 0.033 0.000 1.230 106 W CB -0.100 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 -0.336 120.446 120.570 0.354 0.000 2.130 107 I HA -0.347 3.833 4.170 0.017 0.000 0.232 107 I C 2.587 178.881 176.117 0.295 0.000 1.064 107 I CA 1.340 62.790 61.300 0.249 0.000 1.338 107 I CB -0.979 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 4.503 4.740 0.017 0.000 0.192 108 N C 1.918 177.656 175.510 0.379 0.000 1.007 108 N CA 1.523 54.733 53.050 0.266 0.000 0.873 108 N CB -0.084 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 4.241 4.340 0.017 0.000 0.234 109 R C 1.494 178.058 176.300 0.441 0.000 1.134 109 R CA 0.735 56.978 56.100 0.238 0.000 0.952 109 R CB -1.167 29.133 30.300 -0.001 0.000 0.850 109 R HN 0.348 nan 8.270 nan 0.000 0.433 110 Y N 0.971 121.490 120.300 0.365 0.000 2.928 110 Y HA -0.308 4.253 4.550 0.017 0.000 0.246 110 Y C 2.716 178.879 175.900 0.438 0.000 0.770 110 Y CA 1.047 59.411 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 0.355 nan 8.280 nan 0.000 0.645 111 C N 0.667 120.302 119.300 0.559 0.000 2.282 111 C HA -0.418 4.052 4.460 0.017 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 -1.924 25.946 27.740 0.217 0.000 1.984 111 C HN 0.764 nan 8.230 nan 0.000 0.403 112 N N 1.502 120.322 118.700 0.199 0.000 2.038 112 N HA -0.036 4.714 4.740 0.017 0.000 0.192 112 N C 1.452 177.104 175.510 0.237 0.000 1.080 112 N CA 1.949 55.052 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 0.430 120.523 119.950 0.237 0.000 2.085 113 F HA -0.226 4.311 4.527 0.017 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 0.380 121.878 121.300 0.330 0.000 2.408 114 W HA -0.043 4.627 4.660 0.017 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 -1.660 107.237 108.800 0.161 0.000 2.985 115 G HA2 -0.117 3.853 3.960 0.017 0.000 0.209 115 G HA3 -0.117 3.853 3.960 0.017 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 5.080 4.660 0.019 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 1.788 116.034 114.554 -0.513 0.000 3.882 117 T HA -0.356 4.004 4.350 0.017 0.000 0.366 117 T C -0.108 174.476 174.700 -0.192 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 -1.198 119.162 120.300 0.101 0.000 2.896 118 Y HA 0.213 4.773 4.550 0.017 0.000 0.387 118 Y C 0.767 176.804 175.900 0.229 0.000 1.183 118 Y CA -0.250 58.052 58.100 0.338 0.000 1.595 118 Y CB -0.785 37.795 38.460 0.201 0.000 1.063 118 Y HN 0.455 nan 8.280 nan 0.000 0.544 119 F N 4.219 124.525 119.950 0.593 0.000 2.520 119 F HA 0.480 5.017 4.527 0.017 0.000 0.322 119 F C -2.182 173.424 175.800 -0.322 0.000 1.103 119 F CA -3.127 54.972 58.000 0.164 0.000 0.926 119 F CB 1.880 40.994 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 0.287 62.997 63.100 -0.651 0.000 0.763 120 P CB 0.300 31.542 31.700 -0.764 0.000 0.776 121 I N 1.918 122.032 120.570 -0.759 0.000 3.102 121 I HA -0.187 3.993 4.170 0.017 0.000 0.278 121 I C 2.057 178.014 176.117 -0.267 0.000 1.316 121 I CA 1.459 62.469 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 0.006 4.487 4.470 0.017 0.000 0.213 122 S C 2.082 176.711 174.600 0.047 0.000 1.033 122 S CA 0.775 58.886 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 2.226 123.424 121.223 -0.043 0.000 2.013 123 L HA 0.065 4.415 4.340 0.017 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 -0.872 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 -1.214 118.535 119.914 -0.274 0.000 2.483 124 V HA 0.752 4.882 4.120 0.017 0.000 0.295 124 V C -0.618 175.247 176.094 -0.383 0.000 1.035 124 V CA -0.719 61.175 62.300 -0.677 0.000 0.896 124 V CB 1.019 32.072 31.823 -1.283 0.000 0.986 124 V HN 0.501 nan 8.190 nan 0.000 0.447 125 F N 3.072 122.594 119.950 -0.713 0.000 2.612 125 F HA 0.641 5.178 4.527 0.017 0.000 0.306 125 F C -3.185 172.240 175.800 -0.625 0.000 0.981 125 F CA -1.345 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 -0.433 176.709 177.300 -0.264 0.000 1.233 126 P CA 0.043 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 -0.656 115.012 115.700 -0.053 0.000 2.617 127 S HA 0.526 5.006 4.470 0.017 0.000 0.283 127 S C 0.127 174.737 174.600 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 1.743 124.578 122.820 0.025 0.000 2.440 128 A HA 0.563 4.893 4.320 0.017 0.000 0.251 128 A C 0.345 177.772 177.584 -0.261 0.000 1.089 128 A CA -0.194 51.813 52.037 -0.050 0.000 0.779 128 A CB -0.239 18.767 19.000 0.010 0.000 1.022 128 A HN 0.891 nan 8.150 nan 0.000 0.492 129 L N 2.584 123.688 121.223 -0.197 0.000 3.066 129 L HA 0.056 4.406 4.340 0.017 0.000 0.272 129 L C 1.895 178.692 176.870 -0.122 0.000 1.101 129 L CA 0.108 54.779 54.840 -0.282 0.000 1.022 129 L CB -0.373 41.550 42.059 -0.227 0.000 1.600 129 L HN 0.525 nan 8.230 nan 0.000 0.559 130 V N 0.559 120.458 119.914 -0.026 0.000 2.280 130 V HA -0.383 3.747 4.120 0.017 0.000 0.258 130 V C 2.406 178.527 176.094 0.045 0.000 1.081 130 V CA 2.429 64.752 62.300 0.039 0.000 1.070 130 V CB -0.841 31.011 31.823 0.049 0.000 0.666 130 V HN 0.224 nan 8.190 nan 0.000 0.450 131 V N 0.072 119.985 119.914 -0.003 0.000 2.232 131 V HA -0.229 3.901 4.120 0.017 0.000 0.241 131 V C 0.381 176.510 176.094 0.059 0.000 1.036 131 V CA 2.957 65.266 62.300 0.016 0.000 0.993 131 V CB -2.105 29.694 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 31.022 31.700 -0.526 0.000 0.792 133 A N -1.008 122.059 122.820 0.412 0.000 1.923 133 A HA -0.297 4.033 4.320 0.017 0.000 0.222 133 A C 2.241 179.998 177.584 0.289 0.000 1.258 133 A CA 2.541 54.829 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 0.151 nan 8.150 nan 0.000 0.470 134 L N -3.381 117.987 121.223 0.241 0.000 1.976 134 L HA -0.191 4.159 4.340 0.017 0.000 0.209 134 L C 2.416 179.430 176.870 0.241 0.000 1.071 134 L CA 1.682 56.647 54.840 0.209 0.000 0.746 134 L CB -0.732 41.436 42.059 0.182 0.000 0.890 134 L HN 0.708 nan 8.230 nan 0.000 0.432 135 W N 0.407 121.771 121.300 0.108 0.000 3.003 135 W HA -0.067 4.603 4.660 0.017 0.000 0.244 135 W C 1.589 178.176 176.519 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 29.602 29.460 0.089 0.000 1.127 135 W HN 0.123 nan 8.180 nan 0.000 0.702 136 L N -1.258 120.089 121.223 0.206 0.000 2.738 136 L HA 0.062 4.412 4.340 0.017 0.000 0.175 136 L C 1.944 178.829 176.870 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 41.668 42.059 0.184 0.000 1.300 136 L HN -0.434 nan 8.230 nan 0.000 0.499 137 D N 0.390 120.842 120.400 0.086 0.000 2.315 137 D HA -0.171 4.479 4.640 0.017 0.000 0.211 137 D C 1.961 178.280 176.300 0.031 0.000 0.977 137 D CA 1.229 55.280 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 4.134 4.170 0.017 0.000 0.251 138 I C 1.931 177.945 176.117 -0.172 0.000 1.105 138 I CA 0.160 61.423 61.300 -0.061 0.000 1.436 138 I CB 0.185 38.162 38.000 -0.039 0.000 1.139 138 I HN -0.118 nan 8.210 nan 0.000 0.438 139 I N 1.020 121.408 120.570 -0.305 0.000 3.164 139 I HA -0.228 3.952 4.170 0.017 0.000 0.278 139 I C 2.122 178.074 176.117 -0.275 0.000 1.320 139 I CA 0.557 61.631 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 0.408 119.865 119.600 -0.238 0.000 2.544 140 M HA 0.009 4.499 4.480 0.017 0.000 0.251 140 M C 2.056 178.096 176.300 -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 -0.246 0.000 1.259 140 M HN 0.123 nan 8.290 nan 0.000 0.495 141 L N 1.279 122.363 121.223 -0.232 0.000 1.980 141 L HA -0.233 4.118 4.340 0.017 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 0.091 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 4.378 4.340 0.017 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 0.068 42.095 42.059 -0.054 0.000 1.114 142 L HN 0.285 nan 8.230 nan 0.000 0.485 143 S N 1.302 116.958 115.700 -0.074 0.000 3.430 143 S HA -0.129 4.351 4.470 0.017 0.000 0.442 143 S C 0.843 175.324 174.600 -0.198 0.000 0.845 143 S CA 0.539 58.676 58.200 -0.105 0.000 1.357 143 S CB -1.220 61.910 63.200 -0.117 0.000 0.925 143 S HN 1.177 nan 8.310 nan 0.000 0.642 144 G N 0.939 109.637 108.800 -0.170 0.000 3.530 144 G HA2 0.417 4.387 3.960 0.017 0.000 0.269 144 G HA3 0.417 4.387 3.960 0.017 0.000 0.269 144 G C 0.080 174.812 174.900 -0.279 0.000 1.314 144 G CA 0.358 45.229 45.100 -0.382 0.000 1.441 144 G HN 0.652 nan 8.290 nan 0.000 0.595 145 S N -1.238 114.313 115.700 -0.249 0.000 2.621 145 S HA 0.523 5.004 4.470 0.017 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 1.982 122.114 120.300 -0.280 0.000 2.122 146 Y HA -0.223 4.337 4.550 0.017 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 37.493 38.460 -0.417 0.000 0.988 146 Y HN 0.480 nan 8.280 nan 0.000 0.480 147 V N 1.627 121.486 119.914 -0.091 0.000 2.251 147 V HA -0.447 3.683 4.120 0.017 0.000 0.259 147 V C 2.138 178.185 176.094 -0.079 0.000 1.078 147 V CA 2.521 64.771 62.300 -0.082 0.000 1.072 147 V CB -1.312 30.501 31.823 -0.016 0.000 0.681 147 V HN 0.633 nan 8.190 nan 0.000 0.454 148 I N -1.043 119.478 120.570 -0.082 0.000 2.118 148 I HA -0.263 3.917 4.170 0.017 0.000 0.241 148 I C 2.293 178.327 176.117 -0.138 0.000 1.070 148 I CA 2.592 63.831 61.300 -0.102 0.000 1.327 148 I CB -1.386 36.553 38.000 -0.102 0.000 1.034 148 I HN 0.303 nan 8.210 nan 0.000 0.405 149 T N 0.976 115.448 114.554 -0.135 0.000 2.929 149 T HA 0.045 4.405 4.350 0.017 0.000 0.271 149 T C 1.944 176.702 174.700 0.097 0.000 1.085 149 T CA 1.258 63.308 62.100 -0.083 0.000 1.125 149 T CB -0.252 68.550 68.868 -0.110 0.000 0.874 149 T HN 0.627 nan 8.240 nan 0.000 0.494 150 A N 1.117 123.952 122.820 0.025 0.000 1.832 150 A HA 0.087 4.417 4.320 0.017 0.000 0.214 150 A C 2.390 179.612 177.584 -0.603 0.000 1.242 150 A CA 0.949 53.045 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 0.719 120.107 119.914 -0.878 0.000 2.254 151 V HA -0.221 3.909 4.120 0.017 0.000 0.242 151 V C 1.569 177.101 176.094 -0.938 0.000 1.024 151 V CA 1.777 63.233 62.300 -1.407 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 -0.771 118.928 119.914 -0.359 0.000 2.740 152 V HA 0.611 4.741 4.120 0.017 0.000 0.303 152 V C 1.119 177.086 176.094 -0.213 0.000 1.054 152 V CA 0.332 62.536 62.300 -0.161 0.000 1.106 152 V CB -0.196 31.558 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 -0.042 0.000 3.642 153 G HA2 -0.305 3.666 3.960 0.017 0.000 0.205 153 G HA3 -0.305 3.666 3.960 0.017 0.000 0.205 153 G C 1.108 176.189 174.900 0.302 0.000 1.526 153 G CA 0.527 45.620 45.100 -0.011 0.000 1.097 153 G HN 1.078 nan 8.290 nan 0.000 0.596 154 S N 1.449 117.138 115.700 -0.018 0.000 2.359 154 S HA -0.052 4.428 4.470 0.017 0.000 0.224 154 S C 2.160 176.969 174.600 0.348 0.000 1.035 154 S CA 1.507 59.727 58.200 0.035 0.000 1.018 154 S CB -0.393 62.736 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 0.177 0.000 1.950 155 L HA -0.197 4.154 4.340 0.017 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 -1.863 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 -0.592 108.386 108.800 0.296 0.000 2.503 156 G HA2 -0.353 3.617 3.960 0.017 0.000 0.221 156 G HA3 -0.353 3.617 3.960 0.017 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 1.967 123.381 121.300 0.191 0.000 2.316 157 W HA -0.154 4.516 4.660 0.016 0.000 0.279 157 W C 1.717 178.319 176.519 0.137 0.000 1.208 157 W CA 1.770 59.218 57.345 0.173 0.000 1.182 157 W CB -0.352 29.205 29.460 0.162 0.000 1.134 157 W HN 0.186 nan 8.180 nan 0.000 0.560 158 G N 0.012 108.891 108.800 0.131 0.000 2.727 158 G HA2 -0.032 3.939 3.960 0.017 0.000 0.203 158 G HA3 -0.032 3.939 3.960 0.017 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 1.105 122.350 121.223 0.035 0.000 1.990 159 L HA -0.060 4.290 4.340 0.017 0.000 0.213 159 L C 2.850 179.671 176.870 -0.082 0.000 1.072 159 L CA 1.238 56.062 54.840 -0.028 0.000 0.755 159 L CB -0.711 41.332 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 4.051 4.340 0.017 0.000 0.214 160 L C 2.449 179.257 176.870 -0.103 0.000 1.076 160 L CA 1.303 56.033 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 0.656 120.434 119.950 -0.288 0.000 2.280 161 F HA -0.435 4.102 4.527 0.017 0.000 0.302 161 F C 2.593 178.275 175.800 -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 2.476 122.892 120.300 0.194 0.000 1.993 162 Y HA -0.227 4.333 4.550 0.017 0.000 0.267 162 Y C -0.387 175.489 175.900 -0.040 0.000 1.155 162 Y CA 2.805 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 -0.137 0.000 0.790 164 N N 1.079 119.739 118.700 -0.067 0.000 2.006 164 N HA -0.204 4.546 4.740 0.017 0.000 0.196 164 N C 1.327 176.845 175.510 0.014 0.000 1.057 164 N CA 2.067 55.090 53.050 -0.046 0.000 0.853 164 N CB -1.206 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 0.416 119.141 118.700 0.041 0.000 2.651 165 N HA -0.114 4.636 4.740 0.017 0.000 0.193 165 N C 1.176 176.796 175.510 0.182 0.000 1.149 165 N CA 0.440 53.582 53.050 0.153 0.000 0.933 165 N CB -0.427 38.256 38.487 0.327 0.000 0.974 165 N HN 0.443 nan 8.380 nan 0.000 0.448 166 W N 1.508 122.673 121.300 -0.225 0.000 2.302 166 W HA -0.194 4.476 4.660 0.017 0.000 0.320 166 W C -1.055 175.394 176.519 -0.117 0.000 1.241 166 W CA 0.889 58.078 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 1.431 178.676 177.300 -0.091 0.000 1.087 167 P CA 3.397 66.448 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 -1.338 121.488 122.820 0.009 0.000 2.042 168 A HA -0.229 4.101 4.320 0.017 0.000 0.222 168 A C 2.232 179.845 177.584 0.050 0.000 1.167 168 A CA 1.675 53.718 52.037 0.011 0.000 0.649 168 A CB -1.447 17.640 19.000 0.146 0.000 0.809 168 A HN 0.156 nan 8.150 nan 0.000 0.457 169 I N -1.622 119.011 120.570 0.106 0.000 2.726 169 I HA 0.070 4.250 4.170 0.017 0.000 0.243 169 I C 2.721 178.691 176.117 -0.245 0.000 1.082 169 I CA 1.162 62.524 61.300 0.104 0.000 1.447 169 I CB -1.269 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 1.741 124.206 122.820 -0.591 0.000 1.900 170 A HA -0.431 3.900 4.320 0.017 0.000 0.250 170 A C 2.480 179.686 177.584 -0.630 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 -0.442 0.000 1.896 171 A HA -0.133 4.197 4.320 0.017 0.000 0.220 171 A C 1.741 179.281 177.584 -0.074 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 -0.287 120.911 121.223 -0.041 0.000 2.821 172 L HA -0.035 4.316 4.340 0.017 0.000 0.254 172 L C 1.388 178.431 176.870 0.288 0.000 1.151 172 L CA 1.092 55.992 54.840 0.099 0.000 0.937 172 L CB -1.174 40.958 42.059 0.121 0.000 1.141 172 L HN 0.533 nan 8.230 nan 0.000 0.425 173 H N -2.337 116.772 119.070 0.066 0.000 2.893 173 H HA 0.220 4.786 4.556 0.017 0.000 0.270 173 H C 0.526 175.909 175.328 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 0.892 120.790 119.800 0.164 0.000 2.540 174 Q HA 0.337 4.687 4.340 0.017 0.000 0.256 174 Q C -0.346 175.713 176.000 0.099 0.000 1.084 174 Q CA 0.114 55.981 55.803 0.107 0.000 0.956 174 Q CB 0.891 29.669 28.738 0.067 0.000 1.303 174 Q HN 0.273 nan 8.270 nan 0.000 0.509 175 A N 1.004 123.871 122.820 0.078 0.000 2.401 175 A HA 0.727 5.057 4.320 0.017 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 0.598 nan 8.150 nan 0.000 0.425 176 T N 0.359 114.949 114.554 0.059 0.000 2.910 176 T HA 0.496 4.857 4.350 0.017 0.000 0.287 176 T C -0.631 174.100 174.700 0.051 0.000 1.050 176 T CA -0.534 61.598 62.100 0.055 0.000 1.011 176 T CB 1.492 70.396 68.868 0.059 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 4.575 4.350 0.017 0.000 0.249 177 E C -1.086 175.556 176.600 0.069 0.000 0.923 177 E CA -0.552 55.880 56.400 0.054 0.000 0.754 177 E CB 0.423 30.152 29.700 0.049 0.000 1.177 177 E HN 0.276 nan 8.360 nan 0.000 0.430 178 Q N 2.586 122.417 119.800 0.053 0.000 2.406 178 Q HA 0.168 4.518 4.340 0.017 0.000 0.242 178 Q C -0.847 175.211 176.000 0.097 0.000 1.036 178 Q CA 0.171 55.993 55.803 0.032 0.000 0.904 178 Q CB 0.104 28.777 28.738 -0.109 0.000 1.244 178 Q HN 0.554 nan 8.270 nan 0.000 0.478 179 H N 1.375 120.433 119.070 -0.020 0.000 2.750 179 H HA -0.238 4.328 4.556 0.017 0.000 0.327 179 H C 0.917 176.243 175.328 -0.004 0.000 1.199 179 H CA -0.044 55.993 56.048 -0.018 0.000 1.149 179 H CB -1.178 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 0.181 109.042 108.800 0.102 0.000 2.168 180 G HA2 -0.336 3.634 3.960 0.017 0.000 0.263 180 G HA3 -0.336 3.634 3.960 0.017 0.000 0.263 180 G C 0.070 175.005 174.900 0.057 0.000 0.977 180 G CA 0.933 46.070 45.100 0.060 0.000 0.659 180 G HN 0.612 nan 8.290 nan 0.000 0.533 181 Q N -1.347 118.493 119.800 0.067 0.000 2.496 181 Q HA 0.778 5.128 4.340 0.017 0.000 0.286 181 Q C -1.064 174.964 176.000 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 1.177 122.423 121.223 0.039 0.000 2.334 182 L HA 0.654 5.004 4.340 0.017 0.000 0.276 182 L C -1.354 175.536 176.870 0.035 0.000 1.014 182 L CA 0.069 54.932 54.840 0.037 0.000 0.815 182 L CB 1.541 43.619 42.059 0.032 0.000 1.268 182 L HN 0.693 nan 8.230 nan 0.000 0.428 183 M N 1.886 121.509 119.600 0.039 0.000 2.721 183 M HA 0.406 4.897 4.480 0.017 0.000 0.271 183 M C -0.732 175.592 176.300 0.041 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 0.884 116.603 115.700 0.031 0.000 2.525 184 S HA 0.487 4.967 4.470 0.017 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 64.360 63.200 -0.035 0.000 1.027 184 S HN 0.674 nan 8.310 nan 0.000 0.500 185 L N 1.893 123.191 121.223 0.125 0.000 2.030 185 L HA -0.333 4.017 4.340 0.017 0.000 0.222 185 L C 2.680 179.655 176.870 0.175 0.000 1.082 185 L CA 2.016 56.945 54.840 0.147 0.000 0.785 185 L CB -1.244 40.900 42.059 0.141 0.000 0.895 185 L HN 0.844 nan 8.230 nan 0.000 0.439 186 A N 0.642 123.583 122.820 0.200 0.000 1.862 186 A HA -0.337 3.993 4.320 0.017 0.000 0.214 186 A C 1.788 179.464 177.584 0.152 0.000 1.228 186 A CA 2.494 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 -0.475 119.975 120.400 0.084 0.000 2.412 187 D HA -0.255 4.396 4.640 0.017 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 -0.437 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 0.126 0.000 2.013 188 L HA -0.195 4.155 4.340 0.017 0.000 0.212 188 L C 2.212 179.220 176.870 0.230 0.000 1.073 188 L CA 1.253 56.180 54.840 0.145 0.000 0.753 188 L CB -0.338 41.800 42.059 0.131 0.000 0.890 188 L HN 0.061 nan 8.230 nan 0.000 0.432 189 V N 0.020 120.128 119.914 0.324 0.000 2.546 189 V HA -0.257 3.874 4.120 0.017 0.000 0.254 189 V C 2.543 178.920 176.094 0.472 0.000 1.076 189 V CA 1.793 64.388 62.300 0.492 0.000 1.087 189 V CB -1.294 30.731 31.823 0.337 0.000 0.674 189 V HN 0.658 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 3.808 3.960 0.017 0.000 0.216 190 G HA3 -0.162 3.808 3.960 0.017 0.000 0.216 190 G C 1.401 176.376 174.900 0.124 0.000 1.140 190 G CA 0.204 45.401 45.100 0.162 0.000 0.801 190 G HN 0.417 nan 8.290 nan 0.000 0.536 191 F N 1.537 121.455 119.950 -0.054 0.000 2.128 191 F HA 0.154 4.692 4.527 0.017 0.000 0.295 191 F C 1.826 177.526 175.800 -0.166 0.000 1.100 191 F CA -0.319 57.569 58.000 -0.187 0.000 1.260 191 F CB -0.406 38.381 39.000 -0.356 0.000 1.009 191 F HN 0.087 nan 8.300 nan 0.000 0.476 192 H N -0.077 119.117 119.070 0.205 0.000 2.639 192 H HA 0.119 4.685 4.556 0.017 0.000 0.373 192 H C -0.117 175.267 175.328 0.094 0.000 1.372 192 H CA -0.059 55.901 56.048 -0.147 0.000 1.448 192 H CB -0.468 28.899 29.762 -0.658 0.000 1.544 192 H HN 0.013 nan 8.280 nan 0.000 0.615 193 F N -1.809 118.281 119.950 0.234 0.000 2.057 193 F HA -0.201 4.336 4.527 0.017 0.000 0.201 193 F C 0.150 176.064 175.800 0.189 0.000 1.016 193 F CA -0.165 57.932 58.000 0.161 0.000 0.809 193 F CB -2.135 36.973 39.000 0.180 0.000 1.036 193 F HN 0.104 nan 8.300 nan 0.000 0.764 194 V N 1.515 121.588 119.914 0.266 0.000 3.211 194 V HA 0.904 5.034 4.120 0.017 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 33.957 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 5.118 4.340 0.017 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 -3.399 111.129 114.554 -0.044 0.000 2.631 196 T HA 0.368 4.728 4.350 0.017 0.000 0.217 196 T C 0.424 175.073 174.700 -0.085 0.000 0.958 196 T CA 0.056 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 -1.026 114.647 115.700 -0.044 0.000 3.574 197 S HA 0.518 4.999 4.470 0.017 0.000 0.212 197 S C 1.150 175.739 174.600 -0.019 0.000 1.056 197 S CA -0.436 57.741 58.200 -0.039 0.000 1.501 197 S CB 0.283 63.471 63.200 -0.020 0.000 0.931 197 S HN 0.539 nan 8.310 nan 0.000 0.630 198 M N 1.280 120.877 119.600 -0.004 0.000 2.553 198 M HA 0.279 4.769 4.480 0.017 0.000 0.255 198 M C -1.106 175.211 176.300 0.028 0.000 1.181 198 M CA 0.959 56.260 55.300 0.002 0.000 1.210 198 M CB -1.883 30.706 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 -0.388 176.936 177.300 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 -0.463 119.775 120.200 0.063 0.000 4.403 200 E HA 0.517 4.878 4.350 0.017 0.000 0.229 200 E C -1.009 175.700 176.600 0.182 0.000 1.038 200 E CA -0.673 55.778 56.400 0.085 0.000 1.122 200 E CB 0.875 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 -1.379 118.915 120.300 -0.010 0.000 2.889 201 Y HA 0.093 4.653 4.550 0.017 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 -1.095 0.000 5.446 202 I HA -0.021 4.159 4.170 0.017 0.000 0.316 202 I C 0.369 175.969 176.117 -0.861 0.000 0.798 202 I CA 0.874 61.740 61.300 -0.723 0.000 1.723 202 I CB -0.340 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 1.215 121.284 120.500 -0.717 0.000 1.113 203 R HA -0.198 4.153 4.340 0.017 0.000 0.163 203 R C 0.717 176.885 176.300 -0.220 0.000 0.406 203 R CA 1.183 57.067 56.100 -0.360 0.000 0.256 203 R CB -0.760 29.436 30.300 -0.175 0.000 1.720 203 R HN 0.428 nan 8.270 nan 0.000 0.587 204 M N -1.428 118.073 119.600 -0.165 0.000 1.893 204 M HA 0.047 4.537 4.480 0.017 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 1.963 121.849 119.914 -0.046 0.000 2.216 205 V HA -0.238 3.892 4.120 0.017 0.000 0.243 205 V C 2.355 178.449 176.094 0.001 0.000 1.044 205 V CA 2.336 64.623 62.300 -0.021 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 1.467 121.664 120.200 -0.006 0.000 2.301 206 E HA -0.293 4.067 4.350 0.017 0.000 0.202 206 E C 1.919 178.539 176.600 0.033 0.000 1.017 206 E CA 1.750 58.157 56.400 0.011 0.000 0.831 206 E CB -0.467 29.233 29.700 -0.000 0.000 0.742 206 E HN 0.664 nan 8.360 nan 0.000 0.491 207 R N 0.119 120.643 120.500 0.040 0.000 2.033 207 R HA 0.168 4.518 4.340 0.017 0.000 0.219 207 R C 2.400 178.753 176.300 0.089 0.000 1.223 207 R CA 0.978 57.120 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 0.926 109.775 108.800 0.081 0.000 3.262 208 G HA2 0.007 3.977 3.960 0.017 0.000 0.222 208 G HA3 0.007 3.977 3.960 0.017 0.000 0.222 208 G C -0.494 174.454 174.900 0.079 0.000 1.269 208 G CA 0.285 45.441 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 4.687 4.350 0.017 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 2.209 123.491 121.223 0.100 0.000 3.400 210 L HA -0.355 3.995 4.340 0.017 0.000 0.158 210 L C 2.224 179.146 176.870 0.088 0.000 4.462 210 L CA 2.676 57.571 54.840 0.091 0.000 0.423 210 L CB -0.617 41.476 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 4.221 4.340 0.017 0.000 0.243 211 R C 1.368 177.718 176.300 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 -3.400 111.226 114.554 0.119 0.000 2.281 212 T HA 0.167 4.527 4.350 0.017 0.000 0.180 212 T C 0.492 175.278 174.700 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 2.940 122.908 119.950 0.031 0.000 2.538 213 F HA 0.432 4.970 4.527 0.018 0.000 0.363 213 F C 1.410 177.219 175.800 0.015 0.000 1.227 213 F CA 0.284 58.294 58.000 0.018 0.000 1.272 213 F CB -0.891 38.116 39.000 0.012 0.000 1.734 213 F HN 0.788 nan 8.300 nan 0.000 0.685 214 G N 1.003 109.858 108.800 0.092 0.000 4.782 214 G HA2 0.130 4.100 3.960 0.017 0.000 0.221 214 G HA3 0.130 4.100 3.960 0.017 0.000 0.221 214 G C 0.509 175.427 174.900 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 -0.556 119.840 120.400 -0.006 0.000 2.026 215 K HA 0.084 4.414 4.320 0.017 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 32.161 32.500 0.016 0.000 2.262 215 K HN -0.032 nan 8.250 nan 0.000 0.449 216 E N 1.504 121.615 120.200 -0.148 0.000 2.016 216 E HA 0.003 4.363 4.350 0.017 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 29.257 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 4.310 4.120 0.017 0.000 0.276 217 V C -0.048 175.957 176.094 -0.148 0.000 0.976 217 V CA 0.223 62.367 62.300 -0.260 0.000 1.141 217 V CB -1.024 30.722 31.823 -0.129 0.000 0.975 217 V HN 0.368 nan 8.190 nan 0.000 0.466 218 V N 2.157 121.981 119.914 -0.150 0.000 5.567 218 V HA 0.251 4.381 4.120 0.017 0.000 0.262 218 V C -1.405 174.627 176.094 -0.103 0.000 1.013 218 V CA -0.990 61.259 62.300 -0.085 0.000 1.578 218 V CB -1.316 30.479 31.823 -0.047 0.000 0.178 218 V HN 0.694 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 2.287 65.314 63.100 -0.122 0.000 1.627 219 P CB -0.074 31.494 31.700 -0.222 0.000 0.457 220 V N -5.118 114.751 119.914 -0.076 0.000 3.596 220 V HA 0.151 4.282 4.120 0.017 0.000 1.008 220 V C 0.413 176.486 176.094 -0.035 0.000 2.861 220 V CA 1.156 63.431 62.300 -0.041 0.000 4.406 220 V CB -1.376 30.438 31.823 -0.015 0.000 0.924 220 V HN 1.049 nan 8.190 nan 0.000 1.045 221 A N -1.273 121.512 122.820 -0.058 0.000 2.734 221 A HA 0.524 4.854 4.320 0.017 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 0.121 122.921 122.820 -0.033 0.000 2.325 222 A HA 0.772 5.102 4.320 0.017 0.000 0.333 222 A C 0.182 177.789 177.584 0.039 0.000 1.155 222 A CA -0.484 51.566 52.037 0.021 0.000 0.814 222 A CB 0.175 19.221 19.000 0.077 0.000 1.206 222 A HN 0.772 nan 8.150 nan 0.000 0.482 223 F N 0.751 120.702 119.950 0.001 0.000 1.949 223 F HA 0.301 4.838 4.527 0.017 0.000 0.229 223 F C 0.594 176.476 175.800 0.137 0.000 1.008 223 F CA 1.438 59.439 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 -0.332 119.765 119.950 0.246 0.000 2.155 224 F HA 0.061 4.599 4.527 0.019 0.000 0.516 224 F C -0.168 175.679 175.800 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 2.086 118.008 115.700 0.370 0.000 2.655 225 S HA 0.790 5.270 4.470 0.017 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 -0.411 108.462 108.800 0.121 0.000 4.125 226 G HA2 0.459 4.429 3.960 0.017 0.000 0.301 226 G HA3 0.459 4.429 3.960 0.017 0.000 0.301 226 G C -0.352 174.694 174.900 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 0.384 120.362 119.950 0.046 0.000 2.664 227 F HA 0.098 4.635 4.527 0.017 0.000 0.303 227 F C 1.754 177.586 175.800 0.054 0.000 1.092 227 F CA -0.210 57.827 58.000 0.062 0.000 1.305 227 F CB 1.002 40.072 39.000 0.116 0.000 1.054 227 F HN 0.083 nan 8.300 nan 0.000 0.565 228 V N -0.773 119.249 119.914 0.180 0.000 3.444 228 V HA -0.180 3.951 4.120 0.017 0.000 0.271 228 V C 1.926 178.065 176.094 0.074 0.000 1.188 228 V CA 1.217 63.586 62.300 0.115 0.000 1.168 228 V CB -1.402 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 -0.066 115.654 115.700 0.033 0.000 2.889 229 S HA -0.028 4.452 4.470 0.017 0.000 0.235 229 S C 1.164 175.731 174.600 -0.055 0.000 0.978 229 S CA 0.304 58.489 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 4.639 4.480 0.017 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 -0.794 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 -1.818 117.754 119.600 -0.047 0.000 2.461 231 M HA 0.059 4.549 4.480 0.017 0.000 0.255 231 M C 1.842 178.206 176.300 0.107 0.000 1.137 231 M CA 0.363 55.642 55.300 -0.034 0.000 1.086 231 M CB -1.247 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 0.955 120.896 119.914 0.045 0.000 2.313 232 V HA -0.341 3.789 4.120 0.017 0.000 0.253 232 V C 2.312 178.521 176.094 0.192 0.000 1.070 232 V CA 2.388 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 0.145 120.481 120.300 0.060 0.000 1.979 233 Y HA -0.366 4.194 4.550 0.017 0.000 0.262 233 Y C 2.228 178.277 175.900 0.249 0.000 1.142 233 Y CA 1.810 59.986 58.100 0.126 0.000 1.096 233 Y CB -1.169 37.283 38.460 -0.014 0.000 0.958 233 Y HN 0.276 nan 8.280 nan 0.000 0.484 234 F N -0.052 120.173 119.950 0.457 0.000 2.071 234 F HA -0.478 4.059 4.527 0.017 0.000 0.291 234 F C 2.572 178.519 175.800 0.245 0.000 1.070 234 F CA 1.711 59.860 58.000 0.249 0.000 1.262 234 F CB -0.545 38.431 39.000 -0.039 0.000 0.983 234 F HN 0.386 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 -0.273 4.078 4.340 0.017 0.000 0.210 235 L C 2.290 179.341 176.870 0.301 0.000 1.072 235 L CA 2.192 57.136 54.840 0.173 0.000 0.749 235 L CB -0.968 41.128 42.059 0.062 0.000 0.889 235 L HN 0.405 nan 8.230 nan 0.000 0.432 236 W N 0.382 121.781 121.300 0.164 0.000 2.283 236 W HA -0.343 4.327 4.660 0.017 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 0.454 0.000 2.812 237 W HA 0.057 4.727 4.660 0.017 0.000 0.376 237 W C 0.499 177.171 176.519 0.256 0.000 1.309 237 W CA 0.046 57.606 57.345 0.359 0.000 1.479 237 W CB -0.331 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 2.435 122.701 119.950 0.527 0.000 2.764 238 F HA 0.162 4.699 4.527 0.017 0.000 0.342 238 F C 0.558 176.528 175.800 0.284 0.000 0.873 238 F CA -0.309 57.958 58.000 0.445 0.000 1.086 238 F CB -0.796 38.254 39.000 0.084 0.000 0.937 238 F HN -0.235 nan 8.300 nan 0.000 0.623 239 V N 3.074 121.898 119.914 -1.817 0.000 2.747 239 V HA 0.194 4.324 4.120 0.017 0.000 0.214 239 V C 1.135 176.803 176.094 -0.711 0.000 1.266 239 V CA 1.421 62.761 62.300 -1.600 0.000 1.369 239 V CB -1.710 29.401 31.823 -1.187 0.000 1.269 239 V HN 0.863 nan 8.190 nan 0.000 0.504 240 G N 1.887 110.600 108.800 -0.145 0.000 3.732 240 G HA2 0.015 3.985 3.960 0.017 0.000 0.165 240 G HA3 0.015 3.985 3.960 0.017 0.000 0.165 240 G C 0.969 176.104 174.900 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 -0.198 120.478 120.400 0.459 0.000 2.103 241 K HA 0.019 4.349 4.320 0.017 0.000 0.204 241 K C 1.811 178.710 176.600 0.498 0.000 1.052 241 K CA 0.849 57.442 56.287 0.510 0.000 0.945 241 K CB -0.037 32.894 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 4.570 4.660 0.017 0.000 0.245 242 W C 1.146 177.704 176.519 0.064 0.000 1.316 242 W CA -0.155 57.308 57.345 0.197 0.000 1.537 242 W CB 0.334 29.920 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 4.538 4.550 0.017 0.000 0.291 243 Y C 2.530 178.411 175.900 -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 37.663 38.460 -0.059 0.000 1.195 243 Y HN -0.126 nan 8.280 nan 0.000 0.535 244 S N -0.947 114.774 115.700 0.036 0.000 2.751 244 S HA -0.120 4.360 4.470 0.017 0.000 0.248 244 S C 1.322 175.819 174.600 -0.172 0.000 0.979 244 S CA 1.239 59.393 58.200 -0.077 0.000 0.987 244 S CB -0.944 62.288 63.200 0.053 0.000 0.777 244 S HN 0.511 nan 8.310 nan 0.000 0.544 245 T N 1.453 115.904 114.554 -0.173 0.000 3.082 245 T HA 0.082 4.443 4.350 0.017 0.000 0.235 245 T C 0.934 175.471 174.700 -0.272 0.000 0.991 245 T CA 0.922 62.933 62.100 -0.149 0.000 1.220 245 T CB -0.479 68.467 68.868 0.130 0.000 0.909 245 T HN 0.485 nan 8.240 nan 0.000 0.424 246 T N 3.195 117.530 114.554 -0.364 0.000 4.210 246 T HA 0.076 4.437 4.350 0.017 0.000 0.247 246 T C 0.050 174.526 174.700 -0.373 0.000 0.883 246 T CA 0.541 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 0.914 121.116 120.400 -0.329 0.000 3.239 247 K HA 0.395 4.726 4.320 0.017 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 0.090 nan 8.250 nan 0.000 0.480 248 V N 1.898 121.672 119.914 -0.235 0.000 2.666 248 V HA 0.261 4.391 4.120 0.017 0.000 0.261 248 V C -0.078 175.932 176.094 -0.141 0.000 0.892 248 V CA -0.969 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 4.180 4.170 0.017 0.000 0.288 249 I CA 0.000 61.250 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