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 1pd5_1_F DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.852 174.700 0.253 0.000 1.109 6 T CA 0.000 62.165 62.100 0.109 0.000 1.349 6 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 7 G N 1.521 110.445 108.800 0.208 0.000 2.507 7 G HA2 0.714 4.674 3.960 0.001 0.000 0.271 7 G HA3 0.714 4.674 3.960 0.001 0.000 0.271 7 G C -0.766 174.344 174.900 0.351 0.000 1.189 7 G CA -0.545 44.649 45.100 0.157 0.000 0.859 7 G HN 0.754 nan 8.290 nan 0.000 0.542 8 Y N -2.068 118.333 120.300 0.169 0.000 2.725 8 Y HA 0.778 5.328 4.550 0.001 0.000 0.333 8 Y C -0.319 175.579 175.900 -0.004 0.000 1.242 8 Y CA -1.006 57.166 58.100 0.119 0.000 1.059 8 Y CB 1.335 39.839 38.460 0.073 0.000 1.306 8 Y HN 0.782 nan 8.280 nan 0.000 0.454 9 T N -0.600 114.032 114.554 0.131 0.000 2.906 9 T HA 0.681 5.032 4.350 0.001 0.000 0.295 9 T C -1.254 173.464 174.700 0.030 0.000 1.075 9 T CA -0.470 61.621 62.100 -0.015 0.000 1.005 9 T CB 1.837 70.660 68.868 -0.075 0.000 1.136 9 T HN 0.833 nan 8.240 nan 0.000 0.498 10 T N 2.459 116.999 114.554 -0.023 0.000 2.824 10 T HA 0.554 4.905 4.350 0.001 0.000 0.280 10 T C -0.337 174.266 174.700 -0.161 0.000 0.995 10 T CA -0.458 61.605 62.100 -0.062 0.000 1.009 10 T CB 1.251 70.118 68.868 -0.001 0.000 0.955 10 T HN 0.607 nan 8.240 nan 0.000 0.452 11 V N 3.666 123.426 119.914 -0.256 0.000 2.461 11 V HA 0.179 4.299 4.120 0.001 0.000 0.275 11 V C 0.370 176.311 176.094 -0.254 0.000 1.047 11 V CA -0.666 61.408 62.300 -0.375 0.000 0.955 11 V CB 1.084 32.512 31.823 -0.659 0.000 0.988 11 V HN 0.870 nan 8.190 nan 0.000 0.471 12 D N 4.459 124.741 120.400 -0.197 0.000 2.374 12 D HA 0.194 4.835 4.640 0.001 0.000 0.240 12 D C 0.874 177.133 176.300 -0.068 0.000 1.229 12 D CA 0.005 53.941 54.000 -0.107 0.000 0.895 12 D CB 0.682 41.438 40.800 -0.074 0.000 1.046 12 D HN 0.436 nan 8.370 nan 0.000 0.498 13 I N 2.499 123.053 120.570 -0.025 0.000 2.179 13 I HA -0.258 3.912 4.170 0.001 0.000 0.242 13 I C 2.378 178.578 176.117 0.139 0.000 1.088 13 I CA 1.256 62.614 61.300 0.096 0.000 1.357 13 I CB -0.247 37.824 38.000 0.118 0.000 1.051 13 I HN 0.529 nan 8.210 nan 0.000 0.409 14 S N -0.088 115.656 115.700 0.074 0.000 2.462 14 S HA -0.242 4.228 4.470 0.001 0.000 0.243 14 S C 1.810 176.439 174.600 0.049 0.000 1.003 14 S CA 1.202 59.438 58.200 0.061 0.000 0.970 14 S CB -0.194 63.027 63.200 0.035 0.000 0.762 14 S HN 0.384 nan 8.310 nan 0.000 0.510 15 Q N -0.842 118.985 119.800 0.045 0.000 2.247 15 Q HA 0.364 4.705 4.340 0.001 0.000 0.211 15 Q C -0.801 175.193 176.000 -0.010 0.000 0.861 15 Q CA -0.281 55.524 55.803 0.002 0.000 0.949 15 Q CB 0.152 28.876 28.738 -0.022 0.000 1.115 15 Q HN 0.737 nan 8.270 nan 0.000 0.507 16 W N 0.923 122.120 121.300 -0.172 0.000 2.351 16 W HA 0.226 4.886 4.660 0.001 0.000 0.311 16 W C 0.716 177.138 176.519 -0.163 0.000 1.168 16 W CA -0.663 56.565 57.345 -0.195 0.000 1.200 16 W CB 0.569 29.949 29.460 -0.132 0.000 1.221 16 W HN 0.213 nan 8.180 nan 0.000 0.519 17 H N 3.987 123.136 119.070 0.132 0.000 2.422 17 H HA -0.081 4.475 4.556 0.001 0.000 0.298 17 H C 1.337 176.544 175.328 -0.202 0.000 1.098 17 H CA 1.691 57.714 56.048 -0.041 0.000 1.315 17 H CB 0.153 29.916 29.762 0.001 0.000 1.382 17 H HN 0.369 nan 8.280 nan 0.000 0.523 18 R N 1.769 121.890 120.500 -0.631 0.000 2.363 18 R HA 0.013 4.354 4.340 0.001 0.000 0.236 18 R C 2.043 177.978 176.300 -0.608 0.000 0.966 18 R CA -0.122 55.598 56.100 -0.632 0.000 1.100 18 R CB 0.223 29.914 30.300 -1.015 0.000 1.125 18 R HN 0.291 nan 8.270 nan 0.000 0.514 19 K N 2.369 122.548 120.400 -0.368 0.000 2.034 19 K HA -0.261 4.060 4.320 0.001 0.000 0.214 19 K C 1.047 177.626 176.600 -0.034 0.000 1.051 19 K CA 1.887 58.136 56.287 -0.064 0.000 0.931 19 K CB 0.009 32.541 32.500 0.054 0.000 0.715 19 K HN 0.299 nan 8.250 nan 0.000 0.446 20 E N -0.405 119.723 120.200 -0.119 0.000 2.072 20 E HA -0.180 4.171 4.350 0.001 0.000 0.191 20 E C 2.112 178.553 176.600 -0.264 0.000 0.985 20 E CA 1.549 57.815 56.400 -0.222 0.000 0.801 20 E CB -0.253 29.240 29.700 -0.345 0.000 0.750 20 E HN 0.612 nan 8.360 nan 0.000 0.452 21 H N -0.159 118.863 119.070 -0.080 0.000 2.326 21 H HA -0.098 4.458 4.556 0.001 0.000 0.301 21 H C 1.750 177.138 175.328 0.100 0.000 1.081 21 H CA 1.462 57.521 56.048 0.018 0.000 1.334 21 H CB -0.371 29.441 29.762 0.083 0.000 1.385 21 H HN 0.125 nan 8.280 nan 0.000 0.504 22 F N 1.870 121.816 119.950 -0.006 0.000 2.043 22 F HA -0.276 4.252 4.527 0.001 0.000 0.297 22 F C 2.173 178.027 175.800 0.091 0.000 1.121 22 F CA 1.856 59.872 58.000 0.027 0.000 1.199 22 F CB -0.054 38.914 39.000 -0.053 0.000 0.968 22 F HN 0.145 nan 8.300 nan 0.000 0.478 23 E N 0.126 120.331 120.200 0.010 0.000 2.118 23 E HA -0.237 4.114 4.350 0.001 0.000 0.195 23 E C 2.244 178.753 176.600 -0.152 0.000 0.992 23 E CA 1.077 57.431 56.400 -0.076 0.000 0.804 23 E CB -0.431 29.273 29.700 0.007 0.000 0.741 23 E HN 0.541 nan 8.360 nan 0.000 0.458 24 A N 0.375 123.067 122.820 -0.213 0.000 1.930 24 A HA -0.093 4.227 4.320 0.001 0.000 0.217 24 A C 1.721 179.090 177.584 -0.358 0.000 1.175 24 A CA 0.957 52.772 52.037 -0.370 0.000 0.627 24 A CB -0.475 18.173 19.000 -0.587 0.000 0.815 24 A HN 0.229 nan 8.150 nan 0.000 0.443 25 F N -0.784 119.095 119.950 -0.118 0.000 2.765 25 F HA 0.059 4.586 4.527 0.001 0.000 0.302 25 F C 2.176 177.985 175.800 0.015 0.000 1.111 25 F CA 0.079 58.050 58.000 -0.048 0.000 1.359 25 F CB 0.446 39.432 39.000 -0.023 0.000 1.097 25 F HN 0.162 nan 8.300 nan 0.000 0.577 26 Q N -0.106 119.689 119.800 -0.008 0.000 2.425 26 Q HA 0.053 4.394 4.340 0.001 0.000 0.204 26 Q C 1.265 177.266 176.000 0.001 0.000 0.933 26 Q CA 0.591 56.369 55.803 -0.041 0.000 0.939 26 Q CB 0.318 28.893 28.738 -0.271 0.000 1.044 26 Q HN 0.434 nan 8.270 nan 0.000 0.513 27 S N -1.256 114.434 115.700 -0.016 0.000 4.167 27 S HA 0.140 4.610 4.470 0.001 0.000 0.194 27 S C 1.302 175.897 174.600 -0.008 0.000 1.053 27 S CA 0.085 58.275 58.200 -0.017 0.000 1.663 27 S CB -0.447 62.727 63.200 -0.043 0.000 0.938 27 S HN -0.026 nan 8.310 nan 0.000 0.804 28 V N 1.644 121.533 119.914 -0.042 0.000 2.548 28 V HA 0.234 4.354 4.120 0.001 0.000 0.249 28 V C 1.971 178.050 176.094 -0.024 0.000 1.055 28 V CA 1.763 64.046 62.300 -0.029 0.000 1.065 28 V CB -0.796 31.005 31.823 -0.038 0.000 0.681 28 V HN 0.805 nan 8.190 nan 0.000 0.462 29 A N -0.142 122.634 122.820 -0.075 0.000 2.310 29 A HA 0.167 4.487 4.320 0.001 0.000 0.230 29 A C 1.100 178.790 177.584 0.176 0.000 1.294 29 A CA -0.056 51.963 52.037 -0.029 0.000 0.898 29 A CB -0.674 18.206 19.000 -0.200 0.000 0.917 29 A HN 0.714 nan 8.150 nan 0.000 0.491 30 Q N 0.639 120.538 119.800 0.165 0.000 2.308 30 Q HA 0.203 4.543 4.340 0.001 0.000 0.313 30 Q C -0.239 175.862 176.000 0.169 0.000 1.075 30 Q CA 0.631 56.577 55.803 0.238 0.000 0.995 30 Q CB 0.035 28.892 28.738 0.198 0.000 1.107 30 Q HN 0.772 nan 8.270 nan 0.000 0.380 31 C N 0.775 120.140 119.300 0.107 0.000 3.241 31 C HA 0.789 5.249 4.460 0.001 0.000 0.312 31 C C -0.239 174.635 174.990 -0.193 0.000 1.350 31 C CA -0.968 58.057 59.018 0.011 0.000 1.415 31 C CB 1.643 29.473 27.740 0.150 0.000 1.770 31 C HN 0.750 nan 8.230 nan 0.000 0.466 32 T N 0.730 115.224 114.554 -0.101 0.000 2.940 32 T HA 0.852 5.203 4.350 0.001 0.000 0.288 32 T C -1.285 173.432 174.700 0.029 0.000 1.033 32 T CA -0.137 61.889 62.100 -0.123 0.000 1.033 32 T CB 1.028 69.864 68.868 -0.053 0.000 1.079 32 T HN 1.027 nan 8.240 nan 0.000 0.496 33 Y N 0.202 120.462 120.300 -0.067 0.000 2.588 33 Y HA 0.754 5.304 4.550 0.001 0.000 0.343 33 Y C -0.980 174.896 175.900 -0.040 0.000 1.065 33 Y CA -1.370 56.699 58.100 -0.053 0.000 1.038 33 Y CB 1.039 39.448 38.460 -0.084 0.000 1.297 33 Y HN 0.527 nan 8.280 nan 0.000 0.467 34 N N 0.976 119.772 118.700 0.161 0.000 2.238 34 N HA 0.533 5.274 4.740 0.001 0.000 0.302 34 N C -1.781 173.815 175.510 0.142 0.000 1.072 34 N CA -0.997 52.108 53.050 0.092 0.000 0.792 34 N CB 2.347 40.884 38.487 0.082 0.000 1.425 34 N HN 0.623 nan 8.380 nan 0.000 0.478 35 Q N 0.500 120.372 119.800 0.120 0.000 2.359 35 Q HA 0.505 4.845 4.340 0.001 0.000 0.274 35 Q C -1.313 174.773 176.000 0.142 0.000 1.074 35 Q CA -0.729 55.148 55.803 0.123 0.000 0.810 35 Q CB 2.616 31.418 28.738 0.107 0.000 1.342 35 Q HN 0.469 nan 8.270 nan 0.000 0.427 36 T N 1.020 115.675 114.554 0.169 0.000 2.888 36 T HA 0.613 4.963 4.350 0.001 0.000 0.284 36 T C -1.097 173.699 174.700 0.161 0.000 1.017 36 T CA -0.489 61.746 62.100 0.224 0.000 1.022 36 T CB 1.691 70.750 68.868 0.318 0.000 1.013 36 T HN 0.270 nan 8.240 nan 0.000 0.465 37 V N 2.399 122.401 119.914 0.147 0.000 2.962 37 V HA 0.406 4.526 4.120 0.001 0.000 0.313 37 V C -1.181 174.956 176.094 0.071 0.000 1.099 37 V CA -0.864 61.493 62.300 0.096 0.000 0.971 37 V CB 2.390 34.261 31.823 0.080 0.000 1.028 37 V HN 0.743 nan 8.190 nan 0.000 0.430 38 Q N 4.429 124.260 119.800 0.053 0.000 2.441 38 Q HA 0.344 4.685 4.340 0.001 0.000 0.234 38 Q C -0.427 175.566 176.000 -0.012 0.000 1.078 38 Q CA -0.055 55.763 55.803 0.025 0.000 0.907 38 Q CB 1.106 29.886 28.738 0.070 0.000 1.269 38 Q HN 0.565 nan 8.270 nan 0.000 0.502 39 L N 2.687 123.893 121.223 -0.029 0.000 2.410 39 L HA 0.068 4.408 4.340 0.001 0.000 0.273 39 L C 0.351 177.181 176.870 -0.067 0.000 1.152 39 L CA 0.087 54.909 54.840 -0.029 0.000 0.855 39 L CB 0.679 42.725 42.059 -0.021 0.000 1.129 39 L HN 0.457 nan 8.230 nan 0.000 0.463 40 D N 5.693 126.066 120.400 -0.044 0.000 2.336 40 D HA 0.136 4.776 4.640 0.001 0.000 0.249 40 D C 0.486 176.774 176.300 -0.021 0.000 1.213 40 D CA -0.204 53.764 54.000 -0.052 0.000 0.870 40 D CB 0.750 41.535 40.800 -0.025 0.000 1.076 40 D HN 0.509 nan 8.370 nan 0.000 0.483 41 I N 0.773 121.319 120.570 -0.041 0.000 3.856 41 I HA 0.178 4.349 4.170 0.001 0.000 0.330 41 I C 1.180 177.335 176.117 0.063 0.000 1.546 41 I CA -0.589 60.746 61.300 0.058 0.000 1.132 41 I CB 0.485 38.544 38.000 0.099 0.000 1.157 41 I HN -0.004 nan 8.210 nan 0.000 0.440 42 T N 1.495 116.049 114.554 0.001 0.000 2.580 42 T HA -0.217 4.133 4.350 0.001 0.000 0.265 42 T C 2.202 176.923 174.700 0.034 0.000 1.063 42 T CA 2.247 64.338 62.100 -0.016 0.000 1.170 42 T CB -0.352 68.502 68.868 -0.022 0.000 0.863 42 T HN 0.593 nan 8.240 nan 0.000 0.418 43 A N 1.357 124.220 122.820 0.072 0.000 1.873 43 A HA -0.123 4.198 4.320 0.001 0.000 0.218 43 A C 2.068 179.748 177.584 0.159 0.000 1.193 43 A CA 1.933 54.028 52.037 0.098 0.000 0.629 43 A CB -1.255 17.813 19.000 0.113 0.000 0.826 43 A HN 0.424 nan 8.150 nan 0.000 0.447 44 F N 0.275 120.276 119.950 0.085 0.000 2.091 44 F HA -0.203 4.324 4.527 0.001 0.000 0.299 44 F C 2.027 177.925 175.800 0.164 0.000 1.103 44 F CA 1.838 59.928 58.000 0.149 0.000 1.228 44 F CB -0.354 38.726 39.000 0.133 0.000 0.984 44 F HN 0.210 nan 8.300 nan 0.000 0.477 45 L N -0.162 121.150 121.223 0.149 0.000 2.141 45 L HA -0.220 4.120 4.340 0.001 0.000 0.209 45 L C 2.298 179.139 176.870 -0.047 0.000 1.094 45 L CA 1.499 56.358 54.840 0.033 0.000 0.763 45 L CB -0.484 41.538 42.059 -0.062 0.000 0.908 45 L HN 0.207 nan 8.230 nan 0.000 0.437 46 K N -0.804 119.576 120.400 -0.034 0.000 1.985 46 K HA -0.152 4.169 4.320 0.001 0.000 0.210 46 K C 1.892 178.448 176.600 -0.073 0.000 1.047 46 K CA 2.066 58.327 56.287 -0.044 0.000 0.932 46 K CB -0.312 32.172 32.500 -0.028 0.000 0.716 46 K HN 0.261 nan 8.250 nan 0.000 0.439 47 T N 1.171 115.671 114.554 -0.089 0.000 2.685 47 T HA -0.167 4.184 4.350 0.001 0.000 0.268 47 T C 1.944 176.552 174.700 -0.154 0.000 1.034 47 T CA 1.574 63.586 62.100 -0.147 0.000 1.149 47 T CB -0.319 68.473 68.868 -0.127 0.000 0.860 47 T HN -0.040 nan 8.240 nan 0.000 0.449 48 V N 1.190 121.002 119.914 -0.171 0.000 2.407 48 V HA -0.152 3.968 4.120 0.001 0.000 0.248 48 V C 2.482 178.575 176.094 -0.001 0.000 1.055 48 V CA 1.510 63.781 62.300 -0.048 0.000 1.049 48 V CB -0.430 31.330 31.823 -0.105 0.000 0.662 48 V HN 0.478 nan 8.190 nan 0.000 0.455 49 K N -0.098 120.285 120.400 -0.028 0.000 2.076 49 K HA -0.152 4.169 4.320 0.001 0.000 0.204 49 K C 2.250 178.811 176.600 -0.066 0.000 1.051 49 K CA 1.050 57.324 56.287 -0.022 0.000 0.949 49 K CB -0.147 32.345 32.500 -0.014 0.000 0.726 49 K HN 0.207 nan 8.250 nan 0.000 0.443 50 K N 1.590 121.936 120.400 -0.091 0.000 2.009 50 K HA -0.091 4.229 4.320 0.001 0.000 0.210 50 K C 1.336 177.845 176.600 -0.151 0.000 1.049 50 K CA 1.464 57.687 56.287 -0.107 0.000 0.929 50 K CB -0.025 32.406 32.500 -0.115 0.000 0.714 50 K HN 0.093 nan 8.250 nan 0.000 0.440 51 N N 0.842 119.404 118.700 -0.230 0.000 2.362 51 N HA -0.053 4.687 4.740 0.001 0.000 0.204 51 N C -0.350 174.847 175.510 -0.521 0.000 1.166 51 N CA 0.138 52.947 53.050 -0.402 0.000 0.831 51 N CB 0.575 38.743 38.487 -0.532 0.000 1.008 51 N HN 0.031 nan 8.380 nan 0.000 0.472 52 K N 1.673 121.927 120.400 -0.244 0.000 3.100 52 K HA -0.206 4.114 4.320 0.001 0.000 0.261 52 K C -0.986 175.604 176.600 -0.016 0.000 0.920 52 K CA 0.633 56.854 56.287 -0.110 0.000 0.683 52 K CB -1.912 30.547 32.500 -0.068 0.000 1.349 52 K HN 0.358 nan 8.250 nan 0.000 0.473 53 H N 0.424 119.558 119.070 0.107 0.000 2.481 53 H HA 0.292 4.848 4.556 0.001 0.000 0.339 53 H C 0.253 175.691 175.328 0.183 0.000 1.131 53 H CA -0.540 55.620 56.048 0.186 0.000 1.301 53 H CB 0.923 30.843 29.762 0.263 0.000 1.476 53 H HN 0.004 nan 8.280 nan 0.000 0.529 54 K N 1.909 122.514 120.400 0.341 0.000 2.412 54 K HA -0.018 4.302 4.320 0.001 0.000 0.281 54 K C 0.991 177.778 176.600 0.312 0.000 1.027 54 K CA -0.112 56.348 56.287 0.289 0.000 0.989 54 K CB 0.408 33.062 32.500 0.255 0.000 0.935 54 K HN 0.425 nan 8.250 nan 0.000 0.475 55 F N 3.061 123.132 119.950 0.200 0.000 2.069 55 F HA -0.315 4.212 4.527 0.001 0.000 0.298 55 F C 1.777 177.761 175.800 0.307 0.000 1.113 55 F CA 1.669 59.813 58.000 0.240 0.000 1.214 55 F CB -0.164 38.981 39.000 0.242 0.000 0.978 55 F HN 0.698 nan 8.300 nan 0.000 0.474 56 Y N 1.725 122.160 120.300 0.224 0.000 2.114 56 Y HA -0.085 4.466 4.550 0.001 0.000 0.284 56 Y C -0.698 175.137 175.900 -0.108 0.000 1.143 56 Y CA 1.203 59.361 58.100 0.098 0.000 1.135 56 Y CB -2.120 36.414 38.460 0.124 0.000 0.980 56 Y HN 0.029 nan 8.280 nan 0.000 0.499 57 P HA -0.164 nan 4.420 nan 0.000 0.218 57 P C 1.277 178.553 177.300 -0.040 0.000 1.148 57 P CA 2.448 65.245 63.100 -0.505 0.000 0.822 57 P CB -0.326 30.891 31.700 -0.805 0.000 0.784 58 A N -1.440 121.361 122.820 -0.032 0.000 1.929 58 A HA -0.117 4.203 4.320 0.001 0.000 0.216 58 A C 2.095 179.511 177.584 -0.279 0.000 1.176 58 A CA 0.905 52.776 52.037 -0.276 0.000 0.628 58 A CB -1.614 17.113 19.000 -0.455 0.000 0.816 58 A HN 0.090 nan 8.150 nan 0.000 0.444 59 F N 0.605 120.357 119.950 -0.330 0.000 2.098 59 F HA -0.072 4.455 4.527 0.001 0.000 0.294 59 F C 1.978 177.523 175.800 -0.425 0.000 1.107 59 F CA 1.460 59.163 58.000 -0.495 0.000 1.234 59 F CB -0.281 38.384 39.000 -0.559 0.000 1.002 59 F HN 0.148 nan 8.300 nan 0.000 0.472 60 I N -0.340 120.039 120.570 -0.319 0.000 2.185 60 I HA -0.421 3.750 4.170 0.001 0.000 0.246 60 I C 2.624 178.471 176.117 -0.451 0.000 1.088 60 I CA 1.911 62.996 61.300 -0.360 0.000 1.347 60 I CB -0.802 37.005 38.000 -0.321 0.000 1.041 60 I HN 0.296 nan 8.210 nan 0.000 0.415 61 H N 1.133 119.898 119.070 -0.508 0.000 2.422 61 H HA -0.148 4.408 4.556 0.001 0.000 0.298 61 H C 2.250 177.280 175.328 -0.497 0.000 1.098 61 H CA 1.587 57.312 56.048 -0.539 0.000 1.315 61 H CB 0.287 29.895 29.762 -0.255 0.000 1.382 61 H HN 0.294 nan 8.280 nan 0.000 0.523 62 I N 0.481 120.622 120.570 -0.714 0.000 2.277 62 I HA -0.235 3.935 4.170 0.001 0.000 0.243 62 I C 2.702 178.372 176.117 -0.744 0.000 1.094 62 I CA 0.507 61.373 61.300 -0.723 0.000 1.393 62 I CB -0.730 36.719 38.000 -0.917 0.000 1.078 62 I HN 0.238 nan 8.210 nan 0.000 0.417 63 L N 1.207 121.868 121.223 -0.936 0.000 2.051 63 L HA -0.251 4.089 4.340 0.001 0.000 0.214 63 L C 2.857 179.300 176.870 -0.711 0.000 1.076 63 L CA 1.767 56.055 54.840 -0.919 0.000 0.758 63 L CB -0.728 40.799 42.059 -0.887 0.000 0.890 63 L HN 0.258 nan 8.230 nan 0.000 0.433 64 A N -0.349 122.167 122.820 -0.507 0.000 1.968 64 A HA -0.134 4.186 4.320 0.001 0.000 0.217 64 A C 2.349 179.519 177.584 -0.690 0.000 1.169 64 A CA 0.944 52.637 52.037 -0.574 0.000 0.638 64 A CB -0.345 18.419 19.000 -0.392 0.000 0.812 64 A HN 0.323 nan 8.150 nan 0.000 0.446 65 R N -0.389 119.806 120.500 -0.509 0.000 2.081 65 R HA -0.053 4.288 4.340 0.001 0.000 0.235 65 R C 1.991 178.160 176.300 -0.219 0.000 1.131 65 R CA 1.410 57.350 56.100 -0.266 0.000 0.960 65 R CB -0.589 29.632 30.300 -0.131 0.000 0.856 65 R HN 0.495 nan 8.270 nan 0.000 0.436 66 L N 0.199 121.242 121.223 -0.301 0.000 1.976 66 L HA -0.211 4.129 4.340 0.001 0.000 0.209 66 L C 2.613 179.326 176.870 -0.262 0.000 1.071 66 L CA 1.089 55.772 54.840 -0.262 0.000 0.746 66 L CB -0.516 41.285 42.059 -0.429 0.000 0.890 66 L HN 0.128 nan 8.230 nan 0.000 0.432 67 M N -0.203 119.062 119.600 -0.560 0.000 2.103 67 M HA -0.266 4.215 4.480 0.001 0.000 0.255 67 M C 1.613 177.749 176.300 -0.273 0.000 1.074 67 M CA 1.679 56.659 55.300 -0.534 0.000 1.090 67 M CB -1.551 30.368 32.600 -1.136 0.000 1.325 67 M HN 0.321 nan 8.290 nan 0.000 0.403 68 N N -0.025 118.429 118.700 -0.410 0.000 2.485 68 N HA 0.147 4.888 4.740 0.001 0.000 0.199 68 N C 0.990 176.413 175.510 -0.144 0.000 1.236 68 N CA 0.656 53.526 53.050 -0.300 0.000 0.852 68 N CB 0.247 38.416 38.487 -0.529 0.000 1.018 68 N HN 0.373 nan 8.380 nan 0.000 0.457 69 A N -0.553 122.195 122.820 -0.120 0.000 2.287 69 A HA 0.138 4.459 4.320 0.001 0.000 0.214 69 A C 0.136 177.421 177.584 -0.497 0.000 1.228 69 A CA 0.129 52.017 52.037 -0.247 0.000 0.939 69 A CB 0.392 19.254 19.000 -0.231 0.000 0.992 69 A HN 0.189 nan 8.150 nan 0.000 0.502 70 H N -0.561 118.558 119.070 0.083 0.000 2.667 70 H HA 0.257 4.814 4.556 0.001 0.000 0.353 70 H C -2.236 173.085 175.328 -0.013 0.000 1.072 70 H CA -1.444 54.642 56.048 0.062 0.000 1.214 70 H CB 2.181 32.002 29.762 0.100 0.000 1.600 70 H HN 0.047 nan 8.280 nan 0.000 0.527 71 P HA -0.126 nan 4.420 nan 0.000 0.222 71 P C 1.180 178.385 177.300 -0.158 0.000 1.153 71 P CA 0.873 63.933 63.100 -0.067 0.000 0.798 71 P CB 0.466 32.110 31.700 -0.093 0.000 0.796 72 E N 0.470 120.507 120.200 -0.273 0.000 2.267 72 E HA -0.179 4.172 4.350 0.001 0.000 0.197 72 E C 1.343 177.652 176.600 -0.487 0.000 0.998 72 E CA 1.083 57.207 56.400 -0.460 0.000 0.830 72 E CB -1.358 27.874 29.700 -0.781 0.000 0.751 72 E HN 0.353 nan 8.360 nan 0.000 0.491 73 F N 0.906 120.809 119.950 -0.079 0.000 2.797 73 F HA 0.238 4.765 4.527 0.001 0.000 0.302 73 F C 1.808 177.578 175.800 -0.050 0.000 1.130 73 F CA 0.030 57.977 58.000 -0.089 0.000 1.387 73 F CB 0.228 39.159 39.000 -0.115 0.000 1.107 73 F HN -0.151 nan 8.300 nan 0.000 0.577 74 R N -0.066 120.477 120.500 0.072 0.000 2.586 74 R HA 0.302 4.643 4.340 0.001 0.000 0.336 74 R C 0.066 176.376 176.300 0.016 0.000 1.060 74 R CA -0.132 56.044 56.100 0.126 0.000 1.079 74 R CB 0.176 30.549 30.300 0.123 0.000 1.317 74 R HN 0.257 nan 8.270 nan 0.000 0.568 75 M N 0.917 120.485 119.600 -0.053 0.000 2.255 75 M HA 0.427 4.908 4.480 0.001 0.000 0.336 75 M C 0.099 176.447 176.300 0.080 0.000 1.135 75 M CA -0.016 55.201 55.300 -0.139 0.000 1.145 75 M CB 1.449 33.887 32.600 -0.270 0.000 1.473 75 M HN 0.096 nan 8.290 nan 0.000 0.462 76 A N 2.808 125.611 122.820 -0.028 0.000 2.609 76 A HA 0.733 5.053 4.320 0.001 0.000 0.291 76 A C -1.166 176.435 177.584 0.028 0.000 1.096 76 A CA -0.854 51.240 52.037 0.094 0.000 0.684 76 A CB 1.791 20.732 19.000 -0.097 0.000 1.282 76 A HN 0.807 nan 8.150 nan 0.000 0.412 77 M N 2.006 121.595 119.600 -0.019 0.000 2.069 77 M HA 0.245 4.725 4.480 0.001 0.000 0.349 77 M C -0.274 175.982 176.300 -0.073 0.000 1.194 77 M CA 0.075 55.351 55.300 -0.040 0.000 1.081 77 M CB 0.398 32.955 32.600 -0.072 0.000 1.500 77 M HN 0.629 nan 8.290 nan 0.000 0.438 78 K N 3.425 123.729 120.400 -0.160 0.000 2.234 78 K HA 0.113 4.433 4.320 0.001 0.000 0.277 78 K C -0.412 176.135 176.600 -0.087 0.000 1.038 78 K CA -0.254 55.949 56.287 -0.141 0.000 0.888 78 K CB 0.755 33.050 32.500 -0.341 0.000 1.091 78 K HN 0.596 nan 8.250 nan 0.000 0.467 79 D N 3.376 123.756 120.400 -0.032 0.000 2.692 79 D HA -0.210 4.431 4.640 0.001 0.000 0.233 79 D C 0.655 176.948 176.300 -0.011 0.000 1.172 79 D CA 1.538 55.529 54.000 -0.014 0.000 0.636 79 D CB -1.234 39.558 40.800 -0.013 0.000 1.028 79 D HN 1.080 nan 8.370 nan 0.000 0.419 80 G N -0.410 108.386 108.800 -0.006 0.000 2.162 80 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 80 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 80 G C 0.033 174.943 174.900 0.017 0.000 0.976 80 G CA 0.650 45.758 45.100 0.012 0.000 0.655 80 G HN 0.530 nan 8.290 nan 0.000 0.533 81 E N -0.911 119.279 120.200 -0.016 0.000 2.238 81 E HA 0.544 4.894 4.350 0.001 0.000 0.267 81 E C -0.521 176.042 176.600 -0.062 0.000 0.887 81 E CA -1.212 55.174 56.400 -0.024 0.000 0.769 81 E CB 2.065 31.743 29.700 -0.036 0.000 1.187 81 E HN 0.103 nan 8.360 nan 0.000 0.416 82 L N 3.117 124.305 121.223 -0.057 0.000 2.477 82 L HA 0.139 4.479 4.340 0.001 0.000 0.272 82 L C -0.934 175.777 176.870 -0.265 0.000 1.157 82 L CA 0.463 55.215 54.840 -0.147 0.000 0.889 82 L CB 0.522 42.369 42.059 -0.353 0.000 1.158 82 L HN 0.261 nan 8.230 nan 0.000 0.473 83 V N 6.205 125.915 119.914 -0.339 0.000 3.040 83 V HA 0.495 4.615 4.120 0.001 0.000 0.312 83 V C -0.339 175.447 176.094 -0.513 0.000 1.115 83 V CA -0.698 61.346 62.300 -0.426 0.000 0.998 83 V CB 2.476 33.950 31.823 -0.581 0.000 1.042 83 V HN 0.543 nan 8.190 nan 0.000 0.433 84 I N 2.691 123.026 120.570 -0.392 0.000 2.354 84 I HA 0.313 4.483 4.170 0.001 0.000 0.286 84 I C -0.643 175.380 176.117 -0.158 0.000 1.007 84 I CA -0.180 60.924 61.300 -0.327 0.000 1.167 84 I CB 1.055 38.919 38.000 -0.226 0.000 1.320 84 I HN 0.578 nan 8.210 nan 0.000 0.458 85 W N 5.120 126.436 121.300 0.027 0.000 2.158 85 W HA 0.074 4.734 4.660 0.001 0.000 0.339 85 W C 1.256 177.788 176.519 0.021 0.000 1.294 85 W CA -0.544 56.836 57.345 0.059 0.000 1.231 85 W CB 0.336 29.809 29.460 0.022 0.000 1.143 85 W HN 0.496 nan 8.180 nan 0.000 0.571 86 D N 0.553 121.151 120.400 0.330 0.000 2.218 86 D HA -0.099 4.541 4.640 0.001 0.000 0.204 86 D C 0.603 176.970 176.300 0.111 0.000 0.976 86 D CA 1.509 55.609 54.000 0.166 0.000 0.853 86 D CB 0.096 40.986 40.800 0.149 0.000 0.939 86 D HN 0.228 nan 8.370 nan 0.000 0.481 87 S N -1.243 114.513 115.700 0.093 0.000 2.542 87 S HA 0.490 4.960 4.470 0.001 0.000 0.276 87 S C -0.798 173.638 174.600 -0.274 0.000 1.148 87 S CA -0.986 57.165 58.200 -0.082 0.000 0.886 87 S CB 1.473 64.657 63.200 -0.026 0.000 1.109 87 S HN -0.032 nan 8.310 nan 0.000 0.458 88 V N 0.097 119.784 119.914 -0.379 0.000 2.881 88 V HA 0.780 4.900 4.120 0.001 0.000 0.316 88 V C -0.868 174.969 176.094 -0.428 0.000 1.070 88 V CA -0.634 61.462 62.300 -0.340 0.000 0.976 88 V CB 1.566 33.382 31.823 -0.013 0.000 1.038 88 V HN 1.047 nan 8.190 nan 0.000 0.446 89 H N 2.136 121.258 119.070 0.086 0.000 2.572 89 H HA 0.555 5.111 4.556 0.001 0.000 0.359 89 H C -2.765 172.597 175.328 0.058 0.000 1.134 89 H CA -1.915 54.220 56.048 0.145 0.000 1.187 89 H CB 2.517 32.344 29.762 0.108 0.000 1.597 89 H HN 0.553 nan 8.280 nan 0.000 0.524 90 P HA 0.018 nan 4.420 nan 0.000 0.276 90 P C -0.163 177.085 177.300 -0.087 0.000 1.230 90 P CA -0.149 62.739 63.100 -0.353 0.000 0.776 90 P CB 0.770 32.449 31.700 -0.035 0.000 0.888 91 C N 6.885 125.972 119.300 -0.354 0.000 2.291 91 C HA 0.607 5.068 4.460 0.001 0.000 0.322 91 C C -0.545 174.439 174.990 -0.011 0.000 1.205 91 C CA -0.590 58.339 59.018 -0.150 0.000 1.495 91 C CB -1.771 25.848 27.740 -0.202 0.000 2.127 91 C HN 0.590 nan 8.230 nan 0.000 0.452 92 Y N 3.075 123.444 120.300 0.115 0.000 2.528 92 Y HA 0.778 5.329 4.550 0.001 0.000 0.335 92 Y C 0.404 176.488 175.900 0.306 0.000 1.093 92 Y CA -0.921 57.300 58.100 0.202 0.000 1.134 92 Y CB 0.361 38.890 38.460 0.116 0.000 1.253 92 Y HN 0.589 nan 8.280 nan 0.000 0.478 93 T N -0.362 114.539 114.554 0.578 0.000 2.913 93 T HA 0.650 5.000 4.350 0.001 0.000 0.287 93 T C -0.757 174.300 174.700 0.596 0.000 1.008 93 T CA -0.705 61.698 62.100 0.505 0.000 1.067 93 T CB 1.488 70.601 68.868 0.408 0.000 0.996 93 T HN 0.649 nan 8.240 nan 0.000 0.513 94 V N 2.694 122.877 119.914 0.448 0.000 2.577 94 V HA 0.522 4.643 4.120 0.001 0.000 0.303 94 V C -1.096 175.111 176.094 0.189 0.000 1.042 94 V CA -1.002 61.510 62.300 0.354 0.000 0.872 94 V CB 1.685 33.675 31.823 0.278 0.000 0.998 94 V HN 0.924 nan 8.190 nan 0.000 0.423 95 F N 4.869 124.825 119.950 0.010 0.000 2.399 95 F HA 0.590 5.118 4.527 0.001 0.000 0.334 95 F C 0.158 175.873 175.800 -0.141 0.000 1.097 95 F CA -0.418 57.578 58.000 -0.006 0.000 1.076 95 F CB 0.979 40.068 39.000 0.149 0.000 1.162 95 F HN 0.510 nan 8.300 nan 0.000 0.495 96 H N 6.242 124.952 119.070 -0.600 0.000 2.661 96 H HA 0.191 4.747 4.556 0.001 0.000 0.290 96 H C 0.843 175.748 175.328 -0.706 0.000 1.082 96 H CA -0.276 55.506 56.048 -0.444 0.000 1.234 96 H CB 0.811 30.432 29.762 -0.235 0.000 1.387 96 H HN 0.721 nan 8.280 nan 0.000 0.476 97 E N 1.775 121.784 120.200 -0.318 0.000 2.160 97 E HA -0.165 4.185 4.350 0.001 0.000 0.195 97 E C 0.913 177.474 176.600 -0.065 0.000 0.991 97 E CA 0.980 57.301 56.400 -0.132 0.000 0.810 97 E CB 0.326 30.078 29.700 0.087 0.000 0.742 97 E HN 0.677 nan 8.360 nan 0.000 0.466 98 Q N -0.223 119.550 119.800 -0.045 0.000 2.398 98 Q HA -0.017 4.323 4.340 0.001 0.000 0.204 98 Q C 1.861 177.846 176.000 -0.025 0.000 0.932 98 Q CA 1.371 57.167 55.803 -0.012 0.000 0.916 98 Q CB 0.296 29.032 28.738 -0.002 0.000 1.024 98 Q HN 0.305 nan 8.270 nan 0.000 0.504 99 T N -3.174 111.347 114.554 -0.056 0.000 3.001 99 T HA 0.125 4.476 4.350 0.001 0.000 0.251 99 T C 0.133 174.813 174.700 -0.033 0.000 1.040 99 T CA -0.103 61.975 62.100 -0.036 0.000 0.985 99 T CB 0.225 69.078 68.868 -0.025 0.000 1.011 99 T HN 0.265 nan 8.240 nan 0.000 0.509 100 E N 1.655 121.778 120.200 -0.129 0.000 2.416 100 E HA -0.158 4.192 4.350 0.001 0.000 0.249 100 E C -0.222 176.449 176.600 0.119 0.000 1.124 100 E CA 0.612 57.012 56.400 -0.000 0.000 0.732 100 E CB -2.333 27.470 29.700 0.172 0.000 1.286 100 E HN 0.873 nan 8.360 nan 0.000 0.394 101 T N -2.035 112.502 114.554 -0.028 0.000 2.864 101 T HA 0.820 5.170 4.350 0.001 0.000 0.289 101 T C -0.391 174.452 174.700 0.238 0.000 1.082 101 T CA -0.860 61.356 62.100 0.194 0.000 1.009 101 T CB 1.994 70.939 68.868 0.129 0.000 1.234 101 T HN 0.336 nan 8.240 nan 0.000 0.526 102 F N -1.168 118.877 119.950 0.158 0.000 2.664 102 F HA 0.887 5.414 4.527 0.001 0.000 0.317 102 F C -1.238 174.651 175.800 0.149 0.000 1.108 102 F CA -0.941 57.117 58.000 0.097 0.000 0.957 102 F CB 1.534 40.723 39.000 0.315 0.000 1.365 102 F HN 0.708 nan 8.300 nan 0.000 0.475 103 S N 0.311 115.991 115.700 -0.033 0.000 2.595 103 S HA 0.658 5.128 4.470 0.001 0.000 0.281 103 S C -1.417 173.162 174.600 -0.035 0.000 1.117 103 S CA -0.912 57.225 58.200 -0.106 0.000 0.873 103 S CB 1.827 65.092 63.200 0.108 0.000 1.108 103 S HN 0.697 nan 8.310 nan 0.000 0.477 104 S N 1.683 117.149 115.700 -0.389 0.000 2.433 104 S HA 0.612 5.083 4.470 0.001 0.000 0.310 104 S C -0.952 173.435 174.600 -0.355 0.000 1.097 104 S CA -0.555 57.398 58.200 -0.413 0.000 1.103 104 S CB 0.201 62.849 63.200 -0.920 0.000 0.992 104 S HN 0.480 nan 8.310 nan 0.000 0.469 105 L N 4.349 125.343 121.223 -0.382 0.000 2.365 105 L HA 0.662 5.003 4.340 0.001 0.000 0.273 105 L C -0.769 175.741 176.870 -0.600 0.000 1.000 105 L CA -0.829 53.731 54.840 -0.466 0.000 0.819 105 L CB 1.409 43.165 42.059 -0.505 0.000 1.284 105 L HN 0.710 nan 8.230 nan 0.000 0.418 106 W N 1.961 123.074 121.300 -0.312 0.000 2.509 106 W HA 0.738 5.398 4.660 0.000 0.000 0.351 106 W C -1.076 175.454 176.519 0.019 0.000 1.107 106 W CA -1.031 56.221 57.345 -0.155 0.000 1.264 106 W CB 0.932 30.361 29.460 -0.051 0.000 1.312 106 W HN 0.339 nan 8.180 nan 0.000 0.608 107 S N 0.750 116.768 115.700 0.529 0.000 2.547 107 S HA 0.176 4.646 4.470 0.001 0.000 0.281 107 S C -0.679 174.300 174.600 0.633 0.000 1.118 107 S CA -0.755 57.717 58.200 0.452 0.000 0.947 107 S CB 2.326 65.755 63.200 0.381 0.000 1.053 107 S HN 0.488 nan 8.310 nan 0.000 0.482 108 E N 1.184 121.632 120.200 0.413 0.000 2.437 108 E HA 0.012 4.362 4.350 0.001 0.000 0.263 108 E C -1.211 175.649 176.600 0.435 0.000 1.030 108 E CA 0.069 56.589 56.400 0.199 0.000 0.934 108 E CB 0.381 30.106 29.700 0.043 0.000 0.943 108 E HN 0.559 nan 8.360 nan 0.000 0.444 109 Y N 4.799 125.304 120.300 0.342 0.000 2.328 109 Y HA 0.274 4.824 4.550 0.001 0.000 0.337 109 Y C -1.075 174.773 175.900 -0.087 0.000 1.008 109 Y CA -0.560 57.726 58.100 0.310 0.000 1.129 109 Y CB 0.728 39.382 38.460 0.323 0.000 1.185 109 Y HN 0.474 nan 8.280 nan 0.000 0.476 110 H N 4.945 123.745 119.070 -0.451 0.000 2.600 110 H HA 0.170 4.726 4.556 0.001 0.000 0.357 110 H C 0.258 175.257 175.328 -0.548 0.000 1.106 110 H CA -0.641 55.101 56.048 -0.511 0.000 1.193 110 H CB 1.887 31.624 29.762 -0.040 0.000 1.594 110 H HN 0.742 nan 8.280 nan 0.000 0.526 111 D N 0.528 120.758 120.400 -0.283 0.000 2.242 111 D HA -0.206 4.434 4.640 0.001 0.000 0.190 111 D C 0.544 176.991 176.300 0.246 0.000 1.012 111 D CA 1.712 55.745 54.000 0.055 0.000 0.875 111 D CB 0.182 41.036 40.800 0.090 0.000 0.922 111 D HN 0.507 nan 8.370 nan 0.000 0.448 112 D N -1.064 119.460 120.400 0.206 0.000 2.295 112 D HA -0.030 4.610 4.640 0.001 0.000 0.248 112 D C 0.833 177.212 176.300 0.131 0.000 1.154 112 D CA -0.398 53.717 54.000 0.191 0.000 0.857 112 D CB 0.679 41.542 40.800 0.106 0.000 1.117 112 D HN -0.093 nan 8.370 nan 0.000 0.468 113 F N 6.031 125.935 119.950 -0.078 0.000 2.102 113 F HA -0.154 4.373 4.527 0.001 0.000 0.298 113 F C 2.066 177.784 175.800 -0.137 0.000 1.105 113 F CA 1.411 59.162 58.000 -0.414 0.000 1.239 113 F CB 0.065 38.997 39.000 -0.113 0.000 0.991 113 F HN 0.377 nan 8.300 nan 0.000 0.474 114 R N 0.046 120.437 120.500 -0.182 0.000 2.103 114 R HA -0.226 4.115 4.340 0.001 0.000 0.242 114 R C 2.213 178.443 176.300 -0.116 0.000 1.142 114 R CA 2.013 57.957 56.100 -0.260 0.000 0.960 114 R CB -0.920 29.377 30.300 -0.004 0.000 0.858 114 R HN 0.435 nan 8.270 nan 0.000 0.439 115 Q N 0.003 119.790 119.800 -0.023 0.000 2.020 115 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 115 Q C 1.858 177.894 176.000 0.059 0.000 0.982 115 Q CA 1.594 57.401 55.803 0.007 0.000 0.838 115 Q CB -0.273 28.422 28.738 -0.072 0.000 0.899 115 Q HN 0.218 nan 8.270 nan 0.000 0.423 116 F N 0.720 120.644 119.950 -0.044 0.000 2.147 116 F HA -0.288 4.239 4.527 0.001 0.000 0.301 116 F C 1.800 177.566 175.800 -0.057 0.000 1.084 116 F CA 1.304 59.313 58.000 0.016 0.000 1.268 116 F CB -0.115 38.907 39.000 0.037 0.000 1.009 116 F HN 0.127 nan 8.300 nan 0.000 0.486 117 L N -0.825 120.163 121.223 -0.392 0.000 2.179 117 L HA -0.178 4.162 4.340 0.001 0.000 0.208 117 L C 2.321 179.025 176.870 -0.276 0.000 1.096 117 L CA 1.324 55.875 54.840 -0.482 0.000 0.779 117 L CB -0.855 40.693 42.059 -0.853 0.000 0.922 117 L HN 0.222 nan 8.230 nan 0.000 0.443 118 H N -0.001 118.928 119.070 -0.236 0.000 2.491 118 H HA -0.073 4.483 4.556 0.001 0.000 0.290 118 H C 2.114 177.354 175.328 -0.146 0.000 1.050 118 H CA 1.738 57.697 56.048 -0.149 0.000 1.309 118 H CB 0.422 30.110 29.762 -0.122 0.000 1.392 118 H HN 0.476 nan 8.280 nan 0.000 0.554 119 I N -0.927 119.587 120.570 -0.093 0.000 2.731 119 I HA -0.159 4.011 4.170 0.001 0.000 0.260 119 I C 2.464 178.466 176.117 -0.193 0.000 1.138 119 I CA 0.325 61.559 61.300 -0.111 0.000 1.461 119 I CB -0.537 37.428 38.000 -0.058 0.000 1.128 119 I HN 0.010 nan 8.210 nan 0.000 0.438 120 Y N 2.804 122.804 120.300 -0.501 0.000 2.128 120 Y HA -0.313 4.237 4.550 0.001 0.000 0.284 120 Y C 2.678 178.495 175.900 -0.137 0.000 1.154 120 Y CA 2.099 59.963 58.100 -0.394 0.000 1.149 120 Y CB -0.336 37.736 38.460 -0.645 0.000 0.976 120 Y HN 0.184 nan 8.280 nan 0.000 0.505 121 S N 0.164 115.756 115.700 -0.180 0.000 2.387 121 S HA -0.238 4.232 4.470 0.001 0.000 0.226 121 S C 1.978 176.493 174.600 -0.141 0.000 1.026 121 S CA 1.084 59.183 58.200 -0.169 0.000 0.972 121 S CB -0.707 62.480 63.200 -0.023 0.000 0.814 121 S HN 0.684 nan 8.310 nan 0.000 0.477 122 Q N 1.428 121.169 119.800 -0.100 0.000 2.077 122 Q HA -0.244 4.097 4.340 0.001 0.000 0.206 122 Q C 1.408 177.350 176.000 -0.097 0.000 0.989 122 Q CA 2.007 57.761 55.803 -0.083 0.000 0.853 122 Q CB -0.301 28.406 28.738 -0.051 0.000 0.907 122 Q HN 0.511 nan 8.270 nan 0.000 0.418 123 D N -0.522 119.821 120.400 -0.095 0.000 2.104 123 D HA -0.152 4.488 4.640 0.001 0.000 0.194 123 D C 1.997 178.309 176.300 0.019 0.000 0.994 123 D CA 1.502 55.505 54.000 0.004 0.000 0.830 123 D CB -0.103 40.669 40.800 -0.047 0.000 0.959 123 D HN 0.184 nan 8.370 nan 0.000 0.452 124 V N 1.683 121.507 119.914 -0.150 0.000 2.358 124 V HA -0.204 3.916 4.120 0.001 0.000 0.246 124 V C 2.612 178.676 176.094 -0.051 0.000 1.047 124 V CA 1.670 63.914 62.300 -0.094 0.000 1.035 124 V CB -0.846 30.841 31.823 -0.227 0.000 0.658 124 V HN 0.153 nan 8.190 nan 0.000 0.452 125 A N -0.640 122.126 122.820 -0.090 0.000 1.865 125 A HA -0.291 4.029 4.320 0.001 0.000 0.217 125 A C 2.381 179.881 177.584 -0.140 0.000 1.191 125 A CA 2.444 54.431 52.037 -0.084 0.000 0.623 125 A CB -1.293 17.659 19.000 -0.081 0.000 0.826 125 A HN 0.583 nan 8.150 nan 0.000 0.444 126 C N -2.767 116.394 119.300 -0.232 0.000 2.425 126 C HA -0.077 4.384 4.460 0.001 0.000 0.277 126 C C 2.180 176.738 174.990 -0.721 0.000 1.280 126 C CA 1.164 59.857 59.018 -0.543 0.000 1.744 126 C CB -1.370 25.889 27.740 -0.802 0.000 1.989 126 C HN 0.728 nan 8.230 nan 0.000 0.491 127 Y N -1.186 119.075 120.300 -0.065 0.000 2.432 127 Y HA 0.270 4.820 4.550 0.000 0.000 0.252 127 Y C 2.333 178.237 175.900 0.006 0.000 1.097 127 Y CA 0.453 58.526 58.100 -0.044 0.000 1.250 127 Y CB -0.945 37.472 38.460 -0.071 0.000 1.245 127 Y HN 0.172 nan 8.280 nan 0.000 0.522 128 G N 0.524 109.417 108.800 0.155 0.000 2.537 128 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 128 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 128 G C 1.319 176.354 174.900 0.225 0.000 1.111 128 G CA 1.108 46.328 45.100 0.201 0.000 0.748 128 G HN 0.281 nan 8.290 nan 0.000 0.564 129 E N -0.309 119.934 120.200 0.072 0.000 2.526 129 E HA 0.035 4.385 4.350 0.001 0.000 0.208 129 E C 0.125 176.610 176.600 -0.192 0.000 0.997 129 E CA -0.339 56.022 56.400 -0.066 0.000 0.961 129 E CB 0.247 29.915 29.700 -0.054 0.000 1.030 129 E HN 0.240 nan 8.360 nan 0.000 0.483 130 N N 1.723 120.380 118.700 -0.072 0.000 2.406 130 N HA 0.078 4.819 4.740 0.001 0.000 0.251 130 N C 0.868 176.316 175.510 -0.104 0.000 1.069 130 N CA -0.001 53.023 53.050 -0.043 0.000 0.947 130 N CB 0.801 39.353 38.487 0.108 0.000 1.111 130 N HN 0.041 nan 8.380 nan 0.000 0.497 131 L N 1.822 122.943 121.223 -0.170 0.000 2.551 131 L HA 0.116 4.457 4.340 0.001 0.000 0.228 131 L C 1.312 178.194 176.870 0.019 0.000 1.153 131 L CA -0.074 54.682 54.840 -0.140 0.000 0.851 131 L CB -0.599 41.378 42.059 -0.137 0.000 0.959 131 L HN 0.438 nan 8.230 nan 0.000 0.451 132 A N -0.624 122.226 122.820 0.051 0.000 2.466 132 A HA -0.091 4.229 4.320 0.001 0.000 0.238 132 A C 0.911 178.571 177.584 0.127 0.000 1.074 132 A CA -0.071 52.026 52.037 0.100 0.000 0.774 132 A CB 0.002 19.072 19.000 0.116 0.000 1.015 132 A HN 0.270 nan 8.150 nan 0.000 0.498 133 Y N 1.098 121.397 120.300 -0.000 0.000 2.181 133 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 133 Y C 0.102 175.856 175.900 -0.243 0.000 1.146 133 Y CA 1.297 59.309 58.100 -0.148 0.000 1.164 133 Y CB -0.169 38.275 38.460 -0.027 0.000 0.982 133 Y HN 0.450 nan 8.280 nan 0.000 0.515 134 F N 0.779 120.710 119.950 -0.032 0.000 2.453 134 F HA 0.351 4.878 4.527 0.001 0.000 0.358 134 F C -1.782 173.998 175.800 -0.034 0.000 1.129 134 F CA -2.324 55.636 58.000 -0.067 0.000 1.200 134 F CB 1.078 40.077 39.000 -0.002 0.000 1.431 134 F HN -0.123 nan 8.300 nan 0.000 0.503 135 P HA -0.185 nan 4.420 nan 0.000 0.216 135 P C 1.159 178.330 177.300 -0.214 0.000 1.150 135 P CA 1.390 64.471 63.100 -0.032 0.000 0.837 135 P CB 0.266 31.953 31.700 -0.020 0.000 0.786 136 K N -0.401 119.760 120.400 -0.397 0.000 2.469 136 K HA 0.220 4.540 4.320 0.001 0.000 0.201 136 K C 0.931 177.523 176.600 -0.014 0.000 1.028 136 K CA 0.247 56.231 56.287 -0.505 0.000 1.170 136 K CB -0.354 31.611 32.500 -0.892 0.000 0.874 136 K HN 0.148 nan 8.250 nan 0.000 0.507 137 G N 1.765 110.631 108.800 0.110 0.000 2.668 137 G HA2 -0.315 3.646 3.960 0.001 0.000 0.266 137 G HA3 -0.315 3.646 3.960 0.001 0.000 0.266 137 G C -0.196 174.912 174.900 0.347 0.000 1.328 137 G CA 0.078 45.273 45.100 0.158 0.000 0.911 137 G HN 0.356 nan 8.290 nan 0.000 0.567 138 F N -1.313 118.639 119.950 0.004 0.000 2.611 138 F HA 0.880 5.407 4.527 0.001 0.000 0.324 138 F C 0.260 175.889 175.800 -0.286 0.000 1.061 138 F CA -1.209 56.714 58.000 -0.129 0.000 0.954 138 F CB 1.320 40.074 39.000 -0.411 0.000 1.301 138 F HN 0.849 nan 8.300 nan 0.000 0.482 139 I N -1.553 118.799 120.570 -0.363 0.000 3.108 139 I HA 0.499 4.669 4.170 0.001 0.000 0.312 139 I C 0.689 176.651 176.117 -0.258 0.000 1.095 139 I CA -1.013 60.006 61.300 -0.469 0.000 1.000 139 I CB 2.367 39.863 38.000 -0.840 0.000 1.229 139 I HN 0.903 nan 8.210 nan 0.000 0.454 140 E N 1.733 121.744 120.200 -0.314 0.000 2.274 140 E HA -0.148 4.202 4.350 0.001 0.000 0.194 140 E C -0.031 176.300 176.600 -0.449 0.000 0.996 140 E CA 0.830 57.081 56.400 -0.248 0.000 0.840 140 E CB -0.389 29.145 29.700 -0.277 0.000 0.772 140 E HN 0.787 nan 8.360 nan 0.000 0.491 141 N N 1.288 119.558 118.700 -0.716 0.000 2.908 141 N HA 0.218 4.958 4.740 0.001 0.000 0.316 141 N C -0.907 174.420 175.510 -0.305 0.000 1.619 141 N CA -0.212 52.342 53.050 -0.827 0.000 1.045 141 N CB 0.234 37.807 38.487 -1.524 0.000 1.357 141 N HN 0.074 nan 8.380 nan 0.000 0.501 142 M N 0.691 120.185 119.600 -0.177 0.000 2.537 142 M HA 0.549 5.030 4.480 0.001 0.000 0.324 142 M C -0.543 175.677 176.300 -0.134 0.000 1.187 142 M CA -1.133 54.048 55.300 -0.198 0.000 0.993 142 M CB 1.648 34.018 32.600 -0.382 0.000 1.666 142 M HN 0.270 nan 8.290 nan 0.000 0.461 143 F N -0.796 118.990 119.950 -0.274 0.000 2.639 143 F HA 0.894 5.421 4.527 0.001 0.000 0.339 143 F C -1.603 174.023 175.800 -0.291 0.000 1.071 143 F CA -1.286 56.599 58.000 -0.191 0.000 0.994 143 F CB 1.021 40.034 39.000 0.022 0.000 1.341 143 F HN 0.285 nan 8.300 nan 0.000 0.498 144 F N 1.089 121.119 119.950 0.134 0.000 2.482 144 F HA 0.694 5.221 4.527 0.001 0.000 0.331 144 F C -0.695 175.220 175.800 0.191 0.000 1.115 144 F CA -1.081 56.981 58.000 0.104 0.000 0.955 144 F CB 2.195 41.340 39.000 0.242 0.000 1.136 144 F HN 0.322 nan 8.300 nan 0.000 0.452 145 V N 1.975 122.057 119.914 0.280 0.000 2.638 145 V HA 0.601 4.721 4.120 0.001 0.000 0.306 145 V C -0.739 175.584 176.094 0.383 0.000 1.052 145 V CA -0.682 61.816 62.300 0.330 0.000 0.885 145 V CB 1.933 33.870 31.823 0.191 0.000 0.999 145 V HN 0.746 nan 8.190 nan 0.000 0.424 146 S N 2.989 118.900 115.700 0.352 0.000 2.521 146 S HA 0.872 5.342 4.470 0.001 0.000 0.295 146 S C -0.440 174.281 174.600 0.202 0.000 1.098 146 S CA -0.070 58.288 58.200 0.263 0.000 0.999 146 S CB 1.646 64.924 63.200 0.130 0.000 1.034 146 S HN 1.252 nan 8.310 nan 0.000 0.483 147 A N 3.448 126.338 122.820 0.117 0.000 2.317 147 A HA 0.656 4.977 4.320 0.001 0.000 0.327 147 A C -0.147 177.347 177.584 -0.151 0.000 1.178 147 A CA -0.748 51.248 52.037 -0.069 0.000 0.817 147 A CB 0.411 19.179 19.000 -0.386 0.000 1.189 147 A HN 0.929 nan 8.150 nan 0.000 0.489 148 N N 3.617 122.219 118.700 -0.164 0.000 2.726 148 N HA 0.219 4.959 4.740 0.001 0.000 0.253 148 N C -2.277 173.092 175.510 -0.236 0.000 1.530 148 N CA -1.426 51.583 53.050 -0.069 0.000 0.772 148 N CB 1.503 40.044 38.487 0.091 0.000 1.220 148 N HN 0.365 nan 8.380 nan 0.000 0.508 149 P HA -0.033 nan 4.420 nan 0.000 0.242 149 P C 0.617 177.475 177.300 -0.737 0.000 1.197 149 P CA 0.461 63.091 63.100 -0.784 0.000 0.765 149 P CB 0.014 31.092 31.700 -1.036 0.000 0.936 150 W N -0.287 120.941 121.300 -0.120 0.000 2.640 150 W HA 0.197 4.857 4.660 0.001 0.000 0.268 150 W C 0.577 177.072 176.519 -0.041 0.000 1.263 150 W CA 0.244 57.533 57.345 -0.093 0.000 1.344 150 W CB 0.120 29.524 29.460 -0.092 0.000 1.093 150 W HN -0.265 nan 8.180 nan 0.000 0.603 151 V N 0.822 120.859 119.914 0.205 0.000 2.656 151 V HA 0.270 4.390 4.120 0.001 0.000 0.307 151 V C -0.254 175.914 176.094 0.124 0.000 1.051 151 V CA -0.453 61.978 62.300 0.218 0.000 0.893 151 V CB 2.221 34.266 31.823 0.369 0.000 0.999 151 V HN -0.238 nan 8.190 nan 0.000 0.426 152 S N 6.266 121.987 115.700 0.035 0.000 2.665 152 S HA 0.445 4.916 4.470 0.001 0.000 0.230 152 S C -0.444 174.099 174.600 -0.095 0.000 1.326 152 S CA -0.445 57.699 58.200 -0.093 0.000 1.055 152 S CB -0.396 62.703 63.200 -0.169 0.000 1.178 152 S HN 0.545 nan 8.310 nan 0.000 0.489 153 F N -0.079 119.919 119.950 0.080 0.000 2.378 153 F HA 0.637 5.165 4.527 0.001 0.000 0.325 153 F C 1.229 177.088 175.800 0.099 0.000 1.097 153 F CA -0.854 57.200 58.000 0.089 0.000 1.079 153 F CB 0.502 39.597 39.000 0.158 0.000 1.240 153 F HN 0.156 nan 8.300 nan 0.000 0.519 154 T N 0.053 114.811 114.554 0.339 0.000 3.044 154 T HA 0.244 4.594 4.350 0.001 0.000 0.260 154 T C -0.335 174.591 174.700 0.376 0.000 1.019 154 T CA 0.418 62.671 62.100 0.256 0.000 0.921 154 T CB -0.487 68.456 68.868 0.126 0.000 1.053 154 T HN 0.765 nan 8.240 nan 0.000 0.533 155 S N 0.179 116.194 115.700 0.526 0.000 2.543 155 S HA 0.664 5.134 4.470 0.001 0.000 0.273 155 S C -2.039 172.617 174.600 0.093 0.000 1.152 155 S CA -0.677 57.724 58.200 0.336 0.000 0.910 155 S CB 1.107 64.396 63.200 0.148 0.000 1.105 155 S HN 0.269 nan 8.310 nan 0.000 0.465 156 F N 2.576 122.398 119.950 -0.214 0.000 2.569 156 F HA 0.655 5.182 4.527 0.001 0.000 0.312 156 F C -1.715 173.975 175.800 -0.184 0.000 1.109 156 F CA -0.446 57.267 58.000 -0.477 0.000 0.919 156 F CB 1.769 40.113 39.000 -1.093 0.000 1.211 156 F HN 0.630 nan 8.300 nan 0.000 0.446 157 D N 5.815 126.014 120.400 -0.335 0.000 2.890 157 D HA 0.312 4.952 4.640 0.001 0.000 0.233 157 D C -1.184 175.005 176.300 -0.185 0.000 1.306 157 D CA -0.359 53.573 54.000 -0.114 0.000 0.929 157 D CB 2.260 42.996 40.800 -0.106 0.000 1.512 157 D HN 0.421 nan 8.370 nan 0.000 0.568 158 L N 2.282 123.516 121.223 0.018 0.000 2.331 158 L HA 0.312 4.652 4.340 0.001 0.000 0.278 158 L C 0.210 177.082 176.870 0.004 0.000 1.106 158 L CA -0.220 54.636 54.840 0.026 0.000 0.824 158 L CB 0.707 42.845 42.059 0.131 0.000 1.142 158 L HN 0.544 nan 8.230 nan 0.000 0.443 159 N N 4.217 122.901 118.700 -0.026 0.000 2.800 159 N HA 0.137 4.877 4.740 0.001 0.000 0.240 159 N C -1.034 174.466 175.510 -0.017 0.000 1.096 159 N CA -0.540 52.502 53.050 -0.014 0.000 0.877 159 N CB 1.286 39.756 38.487 -0.028 0.000 1.138 159 N HN 0.279 nan 8.380 nan 0.000 0.509 160 V N 3.151 123.061 119.914 -0.006 0.000 2.529 160 V HA 0.035 4.156 4.120 0.001 0.000 0.292 160 V C 1.678 177.746 176.094 -0.044 0.000 1.028 160 V CA 0.314 62.580 62.300 -0.056 0.000 1.074 160 V CB 0.796 32.575 31.823 -0.073 0.000 0.958 160 V HN 0.810 nan 8.190 nan 0.000 0.481 161 A N 5.202 127.987 122.820 -0.058 0.000 1.940 161 A HA -0.111 4.210 4.320 0.001 0.000 0.219 161 A C 1.151 178.715 177.584 -0.033 0.000 1.176 161 A CA 1.756 53.770 52.037 -0.040 0.000 0.631 161 A CB -0.261 18.714 19.000 -0.042 0.000 0.814 161 A HN 0.775 nan 8.150 nan 0.000 0.446 162 N N -1.135 117.530 118.700 -0.059 0.000 2.461 162 N HA 0.476 5.216 4.740 0.001 0.000 0.284 162 N C -0.121 175.369 175.510 -0.033 0.000 1.049 162 N CA -0.386 52.640 53.050 -0.039 0.000 0.889 162 N CB 1.320 39.774 38.487 -0.055 0.000 1.365 162 N HN 0.262 nan 8.380 nan 0.000 0.499 163 M N -0.729 118.912 119.600 0.069 0.000 2.306 163 M HA 0.488 4.968 4.480 0.001 0.000 0.292 163 M C -0.640 175.840 176.300 0.300 0.000 1.018 163 M CA -0.493 54.941 55.300 0.223 0.000 1.007 163 M CB 0.345 33.081 32.600 0.227 0.000 1.510 163 M HN 0.012 nan 8.290 nan 0.000 0.537 164 D N 3.752 124.236 120.400 0.140 0.000 2.531 164 D HA 0.001 4.641 4.640 0.001 0.000 0.239 164 D C 0.344 176.604 176.300 -0.067 0.000 1.144 164 D CA 0.820 54.860 54.000 0.067 0.000 0.869 164 D CB 0.260 41.066 40.800 0.010 0.000 1.160 164 D HN 0.342 nan 8.370 nan 0.000 0.484 165 N N 1.280 119.783 118.700 -0.328 0.000 2.661 165 N HA -0.296 4.445 4.740 0.001 0.000 0.249 165 N C -0.097 174.975 175.510 -0.731 0.000 1.142 165 N CA 0.469 52.915 53.050 -1.006 0.000 0.727 165 N CB -1.498 36.598 38.487 -0.652 0.000 1.099 165 N HN 0.382 nan 8.380 nan 0.000 0.558 166 F N 1.095 120.878 119.950 -0.278 0.000 2.541 166 F HA 0.221 4.749 4.527 0.001 0.000 0.347 166 F C 0.476 176.469 175.800 0.322 0.000 1.242 166 F CA -0.645 57.372 58.000 0.029 0.000 1.123 166 F CB -0.287 38.795 39.000 0.137 0.000 1.354 166 F HN -0.107 nan 8.300 nan 0.000 0.621 167 F N 3.348 123.239 119.950 -0.099 0.000 2.724 167 F HA 0.412 4.940 4.527 0.001 0.000 0.306 167 F C 1.272 176.985 175.800 -0.146 0.000 1.100 167 F CA -0.273 57.654 58.000 -0.121 0.000 1.255 167 F CB -0.861 38.123 39.000 -0.027 0.000 1.072 167 F HN 0.392 nan 8.300 nan 0.000 0.589 168 A N 2.333 125.158 122.820 0.008 0.000 2.454 168 A HA 0.431 4.752 4.320 0.001 0.000 0.260 168 A C -2.291 175.295 177.584 0.004 0.000 1.106 168 A CA -1.082 51.035 52.037 0.134 0.000 0.780 168 A CB -0.627 18.615 19.000 0.404 0.000 1.044 168 A HN -0.081 nan 8.150 nan 0.000 0.498 169 P HA 0.223 nan 4.420 nan 0.000 0.266 169 P C -0.806 176.609 177.300 0.192 0.000 1.195 169 P CA 0.077 63.200 63.100 0.039 0.000 0.768 169 P CB 0.756 32.448 31.700 -0.013 0.000 0.838 170 V N 4.704 124.635 119.914 0.028 0.000 2.444 170 V HA 0.388 4.509 4.120 0.001 0.000 0.294 170 V C -0.385 175.732 176.094 0.039 0.000 1.022 170 V CA -0.308 62.119 62.300 0.212 0.000 0.850 170 V CB 0.678 32.640 31.823 0.232 0.000 0.992 170 V HN 0.377 nan 8.190 nan 0.000 0.426 171 F N 2.070 122.160 119.950 0.233 0.000 2.450 171 F HA 0.684 5.212 4.527 0.001 0.000 0.332 171 F C 0.684 176.570 175.800 0.142 0.000 1.093 171 F CA -0.313 57.795 58.000 0.181 0.000 1.003 171 F CB 2.270 41.394 39.000 0.206 0.000 1.151 171 F HN 0.323 nan 8.300 nan 0.000 0.474 172 T N 4.392 119.115 114.554 0.281 0.000 2.881 172 T HA 0.411 4.761 4.350 0.001 0.000 0.291 172 T C -0.354 174.480 174.700 0.223 0.000 0.990 172 T CA -0.672 61.472 62.100 0.072 0.000 0.976 172 T CB 1.007 69.617 68.868 -0.431 0.000 0.970 172 T HN 0.333 nan 8.240 nan 0.000 0.438 173 M N 2.968 122.675 119.600 0.178 0.000 2.157 173 M HA 0.441 4.921 4.480 0.001 0.000 0.354 173 M C 0.908 177.271 176.300 0.104 0.000 1.170 173 M CA -0.438 54.940 55.300 0.130 0.000 1.060 173 M CB 1.335 33.996 32.600 0.102 0.000 1.615 173 M HN 0.812 nan 8.290 nan 0.000 0.460 174 G N 2.324 111.097 108.800 -0.044 0.000 2.532 174 G HA2 0.335 4.295 3.960 0.001 0.000 0.291 174 G HA3 0.335 4.295 3.960 0.001 0.000 0.291 174 G C -0.752 174.043 174.900 -0.176 0.000 1.349 174 G CA -0.603 44.398 45.100 -0.166 0.000 1.038 174 G HN 0.673 nan 8.290 nan 0.000 0.518 175 K N 0.100 120.399 120.400 -0.168 0.000 2.312 175 K HA 0.274 4.595 4.320 0.001 0.000 0.287 175 K C -0.526 176.029 176.600 -0.075 0.000 1.062 175 K CA -0.495 55.668 56.287 -0.207 0.000 0.934 175 K CB 0.228 32.629 32.500 -0.165 0.000 1.027 175 K HN 0.476 nan 8.250 nan 0.000 0.478 176 Y N 2.896 123.099 120.300 -0.161 0.000 2.326 176 Y HA 0.339 4.890 4.550 0.001 0.000 0.333 176 Y C -0.530 175.342 175.900 -0.047 0.000 1.240 176 Y CA -0.846 57.147 58.100 -0.178 0.000 1.365 176 Y CB 0.124 38.405 38.460 -0.300 0.000 1.289 176 Y HN 0.493 nan 8.280 nan 0.000 0.548 177 Y N -1.933 118.445 120.300 0.131 0.000 2.644 177 Y HA 0.682 5.232 4.550 0.001 0.000 0.338 177 Y C -0.825 175.108 175.900 0.055 0.000 1.119 177 Y CA -1.801 56.342 58.100 0.071 0.000 1.060 177 Y CB 0.825 39.285 38.460 -0.000 0.000 1.294 177 Y HN 0.613 nan 8.280 nan 0.000 0.472 178 T N 3.188 117.852 114.554 0.182 0.000 2.780 178 T HA 0.319 4.669 4.350 0.001 0.000 0.294 178 T C -0.741 174.064 174.700 0.175 0.000 0.949 178 T CA -0.400 61.757 62.100 0.095 0.000 1.074 178 T CB 0.459 69.379 68.868 0.086 0.000 0.910 178 T HN 0.676 nan 8.240 nan 0.000 0.501 179 Q N 2.674 122.529 119.800 0.092 0.000 2.421 179 Q HA 0.565 4.905 4.340 0.001 0.000 0.280 179 Q C 0.816 176.845 176.000 0.048 0.000 1.085 179 Q CA -0.413 55.460 55.803 0.116 0.000 0.807 179 Q CB 1.638 30.483 28.738 0.179 0.000 1.405 179 Q HN 0.754 nan 8.270 nan 0.000 0.419 180 G N 3.061 111.888 108.800 0.044 0.000 2.672 180 G HA2 -0.404 3.557 3.960 0.001 0.000 0.356 180 G HA3 -0.404 3.557 3.960 0.001 0.000 0.356 180 G C -0.060 174.850 174.900 0.016 0.000 1.312 180 G CA 1.120 46.235 45.100 0.025 0.000 0.980 180 G HN 0.996 nan 8.290 nan 0.000 0.540 181 D N -0.383 120.020 120.400 0.005 0.000 2.891 181 D HA 0.439 5.080 4.640 0.001 0.000 0.312 181 D C 0.183 176.473 176.300 -0.017 0.000 1.354 181 D CA -0.244 53.754 54.000 -0.004 0.000 0.838 181 D CB 0.268 41.067 40.800 -0.002 0.000 1.117 181 D HN 0.533 nan 8.370 nan 0.000 0.473 182 K N 0.137 120.521 120.400 -0.026 0.000 2.182 182 K HA 0.544 4.864 4.320 0.001 0.000 0.262 182 K C -0.827 175.712 176.600 -0.101 0.000 0.957 182 K CA -1.101 55.154 56.287 -0.054 0.000 0.842 182 K CB 2.806 35.277 32.500 -0.048 0.000 1.099 182 K HN -0.067 nan 8.250 nan 0.000 0.438 183 V N 5.101 124.934 119.914 -0.134 0.000 2.364 183 V HA 0.304 4.424 4.120 0.001 0.000 0.272 183 V C -0.174 175.747 176.094 -0.289 0.000 1.036 183 V CA -0.685 61.484 62.300 -0.218 0.000 0.880 183 V CB 0.513 32.179 31.823 -0.262 0.000 0.991 183 V HN 0.565 nan 8.190 nan 0.000 0.460 184 L N 5.294 126.223 121.223 -0.489 0.000 2.334 184 L HA 0.687 5.028 4.340 0.001 0.000 0.273 184 L C -0.273 176.273 176.870 -0.541 0.000 1.013 184 L CA -0.420 54.093 54.840 -0.545 0.000 0.816 184 L CB 1.963 43.626 42.059 -0.660 0.000 1.278 184 L HN 0.550 nan 8.230 nan 0.000 0.431 185 M N 3.900 123.329 119.600 -0.286 0.000 2.204 185 M HA 0.447 4.927 4.480 0.001 0.000 0.293 185 M C -2.665 173.549 176.300 -0.144 0.000 0.994 185 M CA -1.695 53.505 55.300 -0.165 0.000 0.925 185 M CB 2.862 35.395 32.600 -0.110 0.000 1.577 185 M HN 0.156 nan 8.290 nan 0.000 0.439 186 P HA 0.243 nan 4.420 nan 0.000 0.271 186 P C -1.542 175.644 177.300 -0.190 0.000 1.220 186 P CA -0.312 62.597 63.100 -0.319 0.000 0.768 186 P CB 0.558 31.681 31.700 -0.962 0.000 0.848 187 L N 3.133 124.380 121.223 0.040 0.000 2.438 187 L HA 0.790 5.130 4.340 0.001 0.000 0.270 187 L C -1.300 175.756 176.870 0.310 0.000 0.972 187 L CA -0.675 54.279 54.840 0.190 0.000 0.831 187 L CB 1.668 43.835 42.059 0.179 0.000 1.273 187 L HN 0.431 nan 8.230 nan 0.000 0.405 188 A N 4.829 127.872 122.820 0.372 0.000 2.374 188 A HA 0.872 5.193 4.320 0.001 0.000 0.317 188 A C -1.413 176.250 177.584 0.131 0.000 1.094 188 A CA -0.504 51.706 52.037 0.287 0.000 0.765 188 A CB 1.464 20.665 19.000 0.334 0.000 1.268 188 A HN 0.873 nan 8.150 nan 0.000 0.438 189 I N 0.609 121.169 120.570 -0.015 0.000 2.500 189 I HA 0.355 4.525 4.170 0.001 0.000 0.286 189 I C -0.604 175.404 176.117 -0.182 0.000 1.063 189 I CA -0.058 61.060 61.300 -0.303 0.000 1.062 189 I CB 1.779 39.464 38.000 -0.525 0.000 1.223 189 I HN 0.681 nan 8.210 nan 0.000 0.435 190 Q N 7.094 126.791 119.800 -0.172 0.000 2.256 190 Q HA 0.734 5.074 4.340 0.001 0.000 0.257 190 Q C -1.443 174.413 176.000 -0.240 0.000 0.936 190 Q CA -0.509 55.207 55.803 -0.145 0.000 0.903 190 Q CB 1.959 30.698 28.738 0.001 0.000 1.263 190 Q HN 0.695 nan 8.270 nan 0.000 0.440 191 V N 0.163 119.856 119.914 -0.368 0.000 3.202 191 V HA 0.558 4.678 4.120 0.001 0.000 0.306 191 V C -1.156 174.722 176.094 -0.360 0.000 1.283 191 V CA -1.071 61.028 62.300 -0.336 0.000 1.065 191 V CB 1.976 33.579 31.823 -0.367 0.000 1.079 191 V HN 0.891 nan 8.190 nan 0.000 0.448 192 H N 0.284 119.197 119.070 -0.262 0.000 2.492 192 H HA 0.506 5.062 4.556 0.001 0.000 0.345 192 H C 0.154 175.410 175.328 -0.119 0.000 1.136 192 H CA -0.167 55.829 56.048 -0.087 0.000 1.202 192 H CB 1.908 31.769 29.762 0.165 0.000 1.524 192 H HN 0.940 nan 8.280 nan 0.000 0.506 193 H N 3.662 122.685 119.070 -0.080 0.000 2.495 193 H HA 0.041 4.597 4.556 0.001 0.000 0.287 193 H C 1.536 176.809 175.328 -0.091 0.000 1.033 193 H CA 1.340 57.258 56.048 -0.217 0.000 1.307 193 H CB 0.024 29.355 29.762 -0.717 0.000 1.401 193 H HN 0.733 nan 8.280 nan 0.000 0.555 194 A N 0.326 123.415 122.820 0.450 0.000 1.902 194 A HA -0.116 4.204 4.320 0.001 0.000 0.217 194 A C 2.583 180.280 177.584 0.189 0.000 1.181 194 A CA 2.187 54.380 52.037 0.259 0.000 0.623 194 A CB -0.757 18.256 19.000 0.022 0.000 0.818 194 A HN 0.325 nan 8.150 nan 0.000 0.443 195 V N -5.069 114.771 119.914 -0.122 0.000 2.992 195 V HA 0.179 4.299 4.120 0.001 0.000 0.250 195 V C 0.854 176.806 176.094 -0.237 0.000 1.090 195 V CA 0.121 62.297 62.300 -0.206 0.000 1.101 195 V CB -1.003 30.515 31.823 -0.509 0.000 0.743 195 V HN 0.403 nan 8.190 nan 0.000 0.468 196 C N 1.899 121.101 119.300 -0.162 0.000 2.346 196 C HA 0.667 5.128 4.460 0.001 0.000 0.326 196 C C -0.597 174.386 174.990 -0.011 0.000 1.224 196 C CA -0.811 58.077 59.018 -0.218 0.000 1.408 196 C CB 0.528 28.148 27.740 -0.201 0.000 2.089 196 C HN 0.527 nan 8.230 nan 0.000 0.456 197 D N 1.543 122.077 120.400 0.224 0.000 2.277 197 D HA 0.320 4.960 4.640 0.001 0.000 0.250 197 D C 1.262 177.704 176.300 0.237 0.000 1.032 197 D CA 0.057 54.221 54.000 0.272 0.000 0.947 197 D CB 1.304 42.311 40.800 0.345 0.000 1.159 197 D HN 0.681 nan 8.370 nan 0.000 0.460 198 G N 0.911 109.728 108.800 0.028 0.000 2.740 198 G HA2 -0.372 3.588 3.960 0.001 0.000 0.224 198 G HA3 -0.372 3.588 3.960 0.001 0.000 0.224 198 G C 1.308 176.231 174.900 0.037 0.000 1.156 198 G CA 1.122 46.215 45.100 -0.011 0.000 0.766 198 G HN 0.528 nan 8.290 nan 0.000 0.623 199 F N 1.332 121.206 119.950 -0.127 0.000 2.206 199 F HA 0.046 4.573 4.527 0.001 0.000 0.298 199 F C 2.654 178.305 175.800 -0.248 0.000 1.090 199 F CA 1.813 59.681 58.000 -0.220 0.000 1.323 199 F CB -0.258 38.554 39.000 -0.314 0.000 1.028 199 F HN 0.314 nan 8.300 nan 0.000 0.492 200 H N -0.564 118.435 119.070 -0.118 0.000 2.326 200 H HA -0.112 4.444 4.556 0.001 0.000 0.301 200 H C 2.385 177.616 175.328 -0.162 0.000 1.081 200 H CA 1.964 57.843 56.048 -0.281 0.000 1.334 200 H CB -0.944 28.659 29.762 -0.266 0.000 1.385 200 H HN 0.172 nan 8.280 nan 0.000 0.504 201 V N 0.483 120.461 119.914 0.108 0.000 2.469 201 V HA -0.209 3.912 4.120 0.001 0.000 0.251 201 V C 2.481 178.550 176.094 -0.042 0.000 1.064 201 V CA 1.982 64.349 62.300 0.111 0.000 1.066 201 V CB -0.950 30.955 31.823 0.137 0.000 0.667 201 V HN 0.706 nan 8.190 nan 0.000 0.461 202 G N -0.530 108.183 108.800 -0.146 0.000 2.411 202 G HA2 -0.187 3.773 3.960 0.001 0.000 0.213 202 G HA3 -0.187 3.773 3.960 0.001 0.000 0.213 202 G C 1.646 176.370 174.900 -0.293 0.000 1.166 202 G CA 0.626 45.618 45.100 -0.180 0.000 0.802 202 G HN 0.433 nan 8.290 nan 0.000 0.533 203 R N -0.272 119.892 120.500 -0.561 0.000 2.094 203 R HA -0.079 4.261 4.340 0.001 0.000 0.239 203 R C 2.400 178.485 176.300 -0.357 0.000 1.137 203 R CA 1.827 57.592 56.100 -0.559 0.000 0.943 203 R CB -0.405 29.364 30.300 -0.885 0.000 0.850 203 R HN 0.328 nan 8.270 nan 0.000 0.433 204 M N 0.790 120.210 119.600 -0.300 0.000 2.080 204 M HA -0.185 4.295 4.480 0.001 0.000 0.260 204 M C 2.107 178.285 176.300 -0.203 0.000 1.068 204 M CA 1.721 56.888 55.300 -0.222 0.000 1.109 204 M CB -0.257 32.307 32.600 -0.060 0.000 1.342 204 M HN 0.343 nan 8.290 nan 0.000 0.405 205 L N 0.609 121.755 121.223 -0.129 0.000 2.131 205 L HA -0.264 4.076 4.340 0.001 0.000 0.210 205 L C 2.050 178.848 176.870 -0.120 0.000 1.092 205 L CA 0.982 55.769 54.840 -0.088 0.000 0.759 205 L CB -0.907 41.136 42.059 -0.027 0.000 0.903 205 L HN 0.373 nan 8.230 nan 0.000 0.435 206 N N 0.215 118.833 118.700 -0.137 0.000 2.106 206 N HA -0.182 4.558 4.740 0.001 0.000 0.188 206 N C 1.663 177.068 175.510 -0.175 0.000 1.029 206 N CA 1.260 54.235 53.050 -0.125 0.000 0.848 206 N CB -0.344 38.084 38.487 -0.099 0.000 1.007 206 N HN 0.408 nan 8.380 nan 0.000 0.423 207 E N 0.483 120.524 120.200 -0.264 0.000 2.118 207 E HA -0.161 4.189 4.350 0.001 0.000 0.195 207 E C 1.765 177.981 176.600 -0.639 0.000 0.992 207 E CA 0.521 56.644 56.400 -0.461 0.000 0.804 207 E CB -0.161 29.195 29.700 -0.574 0.000 0.741 207 E HN 0.106 nan 8.360 nan 0.000 0.458 208 L N 1.204 122.138 121.223 -0.481 0.000 2.079 208 L HA -0.225 4.115 4.340 0.001 0.000 0.210 208 L C 2.290 179.031 176.870 -0.215 0.000 1.081 208 L CA 1.852 56.452 54.840 -0.399 0.000 0.752 208 L CB -0.474 41.420 42.059 -0.274 0.000 0.896 208 L HN 0.040 nan 8.230 nan 0.000 0.433 209 Q N -0.752 118.968 119.800 -0.133 0.000 2.137 209 Q HA -0.157 4.184 4.340 0.001 0.000 0.198 209 Q C 2.143 178.146 176.000 0.005 0.000 0.960 209 Q CA 1.541 57.315 55.803 -0.048 0.000 0.847 209 Q CB -0.146 28.572 28.738 -0.033 0.000 0.915 209 Q HN 0.647 nan 8.270 nan 0.000 0.448 210 Q N -1.006 118.803 119.800 0.015 0.000 2.045 210 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 210 Q C 1.753 177.901 176.000 0.246 0.000 0.991 210 Q CA 1.891 57.769 55.803 0.125 0.000 0.851 210 Q CB -0.368 28.468 28.738 0.164 0.000 0.911 210 Q HN 0.420 nan 8.270 nan 0.000 0.418 211 Y N -0.144 120.129 120.300 -0.044 0.000 2.200 211 Y HA -0.186 4.364 4.550 0.001 0.000 0.290 211 Y C 2.552 178.452 175.900 0.001 0.000 1.137 211 Y CA -0.421 57.654 58.100 -0.042 0.000 1.163 211 Y CB -1.143 37.225 38.460 -0.153 0.000 0.988 211 Y HN 0.242 nan 8.280 nan 0.000 0.518 212 C N 0.404 119.755 119.300 0.085 0.000 2.401 212 C HA -0.223 4.237 4.460 0.001 0.000 0.276 212 C C 2.338 177.495 174.990 0.279 0.000 1.233 212 C CA 1.669 60.715 59.018 0.047 0.000 1.753 212 C CB -0.864 26.828 27.740 -0.081 0.000 2.029 212 C HN 0.516 nan 8.230 nan 0.000 0.478 213 D N -0.461 120.056 120.400 0.195 0.000 2.317 213 D HA -0.048 4.592 4.640 0.001 0.000 0.211 213 D C 2.021 178.426 176.300 0.176 0.000 0.966 213 D CA 0.907 55.012 54.000 0.176 0.000 0.876 213 D CB -0.271 40.596 40.800 0.113 0.000 0.927 213 D HN 0.648 nan 8.370 nan 0.000 0.519 214 E N -0.816 119.505 120.200 0.202 0.000 2.244 214 E HA -0.013 4.338 4.350 0.001 0.000 0.196 214 E C 0.059 176.775 176.600 0.195 0.000 0.939 214 E CA -0.554 55.938 56.400 0.153 0.000 0.884 214 E CB 0.217 29.985 29.700 0.113 0.000 0.850 214 E HN 0.088 nan 8.360 nan 0.000 0.481 215 W N 3.474 124.808 121.300 0.057 0.000 2.568 215 W HA -0.205 4.455 4.660 0.001 0.000 0.341 215 W C 0.886 177.414 176.519 0.014 0.000 1.009 215 W CA 0.639 58.011 57.345 0.044 0.000 1.098 215 W CB 0.406 29.955 29.460 0.148 0.000 1.095 215 W HN 0.151 nan 8.180 nan 0.000 0.566 216 Q N 4.203 123.733 119.800 -0.449 0.000 2.331 216 Q HA 0.159 4.499 4.340 0.001 0.000 0.203 216 Q C 1.442 176.951 176.000 -0.818 0.000 0.944 216 Q CA 1.228 56.760 55.803 -0.451 0.000 0.892 216 Q CB -0.307 28.273 28.738 -0.263 0.000 0.983 216 Q HN 0.794 nan 8.270 nan 0.000 0.482 217 G N 0.000 107.728 108.800 -1.787 0.000 5.446 217 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 217 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 217 G CA 0.000 44.031 45.100 -1.782 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925