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 1ebb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATTLYLTRHG ETKWNVERRM QGWQDSPLTE KGRQDAMRLG KRLEAVELAA DATA SEQUENCE IYTSTSGRAL ETAEIVRGGR LIPIYQDERL REIHLGDWEG KTHDEIRQMD DATA SEQUENCE PIAFDHFWQA PHLYAPQRGE RFCDVQQRAL EAVQSIVDRH EGETVLIVTH DATA SEQUENCE GVVLKTLMAA FKDTPLDHLW SPPYMYGTSV TIIEVDGGTF HVAVEGDVSH DATA SEQUENCE IE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 T N 1.435 115.980 114.554 -0.014 0.000 2.916 3 T HA 0.716 5.066 4.350 -0.001 0.000 0.305 3 T C -0.465 174.246 174.700 0.019 0.000 1.119 3 T CA -0.391 61.723 62.100 0.023 0.000 1.008 3 T CB 1.953 70.845 68.868 0.040 0.000 1.129 3 T HN 0.537 nan 8.240 nan 0.000 0.480 4 T N 3.098 117.684 114.554 0.054 0.000 2.770 4 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 4 T C -0.473 174.282 174.700 0.091 0.000 0.988 4 T CA -0.547 61.585 62.100 0.053 0.000 0.957 4 T CB 0.269 69.193 68.868 0.094 0.000 0.930 4 T HN 0.313 nan 8.240 nan 0.000 0.443 5 L N 3.873 125.116 121.223 0.034 0.000 2.280 5 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 5 L C -0.879 176.000 176.870 0.015 0.000 1.023 5 L CA -1.024 53.860 54.840 0.073 0.000 0.819 5 L CB 0.762 42.859 42.059 0.062 0.000 1.212 5 L HN 0.599 nan 8.230 nan 0.000 0.420 6 Y N 4.225 124.548 120.300 0.038 0.000 2.350 6 Y HA 0.478 5.027 4.550 -0.001 0.000 0.340 6 Y C 0.039 175.970 175.900 0.052 0.000 1.006 6 Y CA -0.111 58.011 58.100 0.036 0.000 1.166 6 Y CB 1.097 39.569 38.460 0.020 0.000 1.168 6 Y HN 0.375 nan 8.280 nan 0.000 0.502 7 L N 3.169 124.464 121.223 0.120 0.000 2.346 7 L HA 0.750 5.090 4.340 -0.001 0.000 0.274 7 L C -0.026 176.907 176.870 0.104 0.000 1.007 7 L CA -0.548 54.359 54.840 0.113 0.000 0.818 7 L CB 2.394 44.514 42.059 0.102 0.000 1.284 7 L HN 0.611 nan 8.230 nan 0.000 0.424 8 T N 1.413 116.019 114.554 0.086 0.000 2.718 8 T HA 0.550 4.900 4.350 -0.001 0.000 0.306 8 T C -1.755 172.958 174.700 0.021 0.000 1.485 8 T CA -0.720 61.422 62.100 0.071 0.000 0.997 8 T CB 1.810 70.737 68.868 0.098 0.000 1.504 8 T HN 0.781 nan 8.240 nan 0.000 0.497 9 R N 0.874 121.368 120.500 -0.010 0.000 2.807 9 R HA 0.779 5.118 4.340 -0.001 0.000 0.276 9 R C -0.371 175.864 176.300 -0.108 0.000 0.979 9 R CA -0.895 55.134 56.100 -0.118 0.000 0.928 9 R CB 0.362 30.554 30.300 -0.180 0.000 1.191 9 R HN 0.857 nan 8.270 nan 0.000 0.471 10 H N -0.075 118.997 119.070 0.003 0.000 2.895 10 H HA 0.372 4.928 4.556 -0.001 0.000 0.371 10 H C 0.528 175.911 175.328 0.091 0.000 1.219 10 H CA 0.113 56.187 56.048 0.043 0.000 1.431 10 H CB 0.161 29.945 29.762 0.038 0.000 1.414 10 H HN 0.884 nan 8.280 nan 0.000 0.617 11 G N -0.219 108.753 108.800 0.286 0.000 2.510 11 G HA2 0.150 4.110 3.960 -0.001 0.000 0.280 11 G HA3 0.150 4.110 3.960 -0.001 0.000 0.280 11 G C -0.550 174.539 174.900 0.316 0.000 1.386 11 G CA -0.837 44.403 45.100 0.234 0.000 1.047 11 G HN 0.833 nan 8.290 nan 0.000 0.527 12 E N -0.372 119.959 120.200 0.218 0.000 2.481 12 E HA 0.218 4.568 4.350 -0.001 0.000 0.263 12 E C 0.329 177.034 176.600 0.175 0.000 0.992 12 E CA 0.549 57.068 56.400 0.199 0.000 0.938 12 E CB 0.335 30.123 29.700 0.148 0.000 0.933 12 E HN 0.528 nan 8.360 nan 0.000 0.453 13 T N 0.229 114.885 114.554 0.171 0.000 2.907 13 T HA 0.316 4.665 4.350 -0.001 0.000 0.290 13 T C 0.813 175.591 174.700 0.130 0.000 1.066 13 T CA -0.984 61.180 62.100 0.106 0.000 1.012 13 T CB 1.502 70.405 68.868 0.058 0.000 1.184 13 T HN 0.360 nan 8.240 nan 0.000 0.522 14 K N -0.319 120.145 120.400 0.106 0.000 2.020 14 K HA -0.109 4.211 4.320 -0.001 0.000 0.212 14 K C 1.757 178.549 176.600 0.321 0.000 1.050 14 K CA 1.828 58.223 56.287 0.180 0.000 0.929 14 K CB -0.246 32.361 32.500 0.178 0.000 0.714 14 K HN 0.597 nan 8.250 nan 0.000 0.443 15 W N 1.663 122.989 121.300 0.043 0.000 2.392 15 W HA -0.060 4.599 4.660 -0.001 0.000 0.279 15 W C 1.655 178.204 176.519 0.050 0.000 1.225 15 W CA 0.389 57.759 57.345 0.042 0.000 1.233 15 W CB -1.173 28.320 29.460 0.055 0.000 1.122 15 W HN 0.275 nan 8.180 nan 0.000 0.561 16 N N -0.158 118.722 118.700 0.301 0.000 2.039 16 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 16 N C 1.811 177.400 175.510 0.131 0.000 1.044 16 N CA 1.893 55.075 53.050 0.220 0.000 0.847 16 N CB -0.572 38.049 38.487 0.224 0.000 1.030 16 N HN -0.088 nan 8.380 nan 0.000 0.422 17 V N 1.488 121.474 119.914 0.120 0.000 2.626 17 V HA -0.144 3.976 4.120 -0.001 0.000 0.252 17 V C 1.321 177.432 176.094 0.029 0.000 1.067 17 V CA 1.737 64.078 62.300 0.067 0.000 1.081 17 V CB -0.307 31.559 31.823 0.070 0.000 0.686 17 V HN 0.286 nan 8.190 nan 0.000 0.468 18 E N -0.419 119.810 120.200 0.048 0.000 2.502 18 E HA 0.046 4.395 4.350 -0.001 0.000 0.194 18 E C 0.703 177.243 176.600 -0.101 0.000 1.062 18 E CA -0.019 56.368 56.400 -0.021 0.000 0.867 18 E CB 0.019 29.710 29.700 -0.014 0.000 0.888 18 E HN 0.566 nan 8.360 nan 0.000 0.510 19 R N 0.445 120.891 120.500 -0.090 0.000 3.641 19 R HA -0.194 4.146 4.340 -0.001 0.000 0.286 19 R C -0.393 175.748 176.300 -0.264 0.000 1.153 19 R CA 0.530 56.489 56.100 -0.236 0.000 0.775 19 R CB -1.751 28.331 30.300 -0.363 0.000 1.215 19 R HN 0.105 nan 8.270 nan 0.000 0.474 20 R N 0.625 121.051 120.500 -0.124 0.000 2.349 20 R HA 0.373 4.713 4.340 -0.001 0.000 0.299 20 R C 0.577 176.934 176.300 0.096 0.000 1.027 20 R CA -0.579 55.420 56.100 -0.169 0.000 0.958 20 R CB 0.862 30.828 30.300 -0.557 0.000 1.047 20 R HN 0.015 nan 8.270 nan 0.000 0.468 21 M N 2.796 122.483 119.600 0.146 0.000 2.217 21 M HA 0.032 4.512 4.480 -0.001 0.000 0.354 21 M C 0.885 177.418 176.300 0.388 0.000 1.225 21 M CA 0.532 56.012 55.300 0.299 0.000 1.137 21 M CB 1.306 34.077 32.600 0.286 0.000 1.576 21 M HN 0.595 nan 8.290 nan 0.000 0.461 22 Q N 1.826 121.881 119.800 0.425 0.000 2.225 22 Q HA 0.263 4.602 4.340 -0.001 0.000 0.193 22 Q C 1.263 177.424 176.000 0.269 0.000 0.990 22 Q CA 0.772 56.832 55.803 0.429 0.000 0.841 22 Q CB 0.152 29.075 28.738 0.309 0.000 0.941 22 Q HN 1.091 nan 8.270 nan 0.000 0.516 23 G N 0.510 109.435 108.800 0.208 0.000 2.543 23 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.286 23 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.286 23 G C 0.060 175.128 174.900 0.279 0.000 1.153 23 G CA 0.355 45.561 45.100 0.176 0.000 0.968 23 G HN 0.427 nan 8.290 nan 0.000 0.544 24 W N 2.357 123.632 121.300 -0.042 0.000 2.770 24 W HA 0.345 5.004 4.660 -0.001 0.000 0.256 24 W C 2.047 178.559 176.519 -0.013 0.000 1.291 24 W CA 0.541 57.881 57.345 -0.010 0.000 1.396 24 W CB -0.372 29.138 29.460 0.083 0.000 1.114 24 W HN 0.528 nan 8.180 nan 0.000 0.637 25 Q N 0.332 120.263 119.800 0.217 0.000 2.382 25 Q HA 0.207 4.547 4.340 -0.001 0.000 0.229 25 Q C -0.662 175.290 176.000 -0.080 0.000 1.006 25 Q CA 0.244 56.111 55.803 0.106 0.000 0.916 25 Q CB 1.009 29.890 28.738 0.238 0.000 1.235 25 Q HN -0.156 nan 8.270 nan 0.000 0.512 26 D N -0.938 119.296 120.400 -0.278 0.000 2.531 26 D HA 0.539 5.179 4.640 -0.001 0.000 0.244 26 D C -1.724 174.159 176.300 -0.695 0.000 1.090 26 D CA -0.416 53.359 54.000 -0.375 0.000 0.989 26 D CB 1.831 42.508 40.800 -0.205 0.000 1.433 26 D HN 0.475 nan 8.370 nan 0.000 0.492 27 S N 0.493 115.843 115.700 -0.582 0.000 2.542 27 S HA 0.605 5.074 4.470 -0.001 0.000 0.276 27 S C -3.018 171.402 174.600 -0.301 0.000 1.148 27 S CA -1.165 56.673 58.200 -0.603 0.000 0.886 27 S CB 1.975 64.526 63.200 -1.081 0.000 1.109 27 S HN 0.334 nan 8.310 nan 0.000 0.458 28 P HA 0.183 nan 4.420 nan 0.000 0.269 28 P C -0.244 177.018 177.300 -0.063 0.000 1.217 28 P CA -0.388 62.650 63.100 -0.103 0.000 0.783 28 P CB 0.418 32.081 31.700 -0.062 0.000 0.898 29 L N 1.167 122.370 121.223 -0.034 0.000 2.473 29 L HA 0.176 4.515 4.340 -0.001 0.000 0.268 29 L C 1.651 178.539 176.870 0.029 0.000 1.215 29 L CA -0.018 54.828 54.840 0.010 0.000 0.823 29 L CB 0.030 42.103 42.059 0.024 0.000 1.099 29 L HN 0.511 nan 8.230 nan 0.000 0.483 30 T N -2.647 111.941 114.554 0.055 0.000 2.881 30 T HA 0.141 4.491 4.350 -0.001 0.000 0.278 30 T C 0.787 175.517 174.700 0.051 0.000 0.982 30 T CA -0.646 61.487 62.100 0.055 0.000 0.989 30 T CB 1.554 70.464 68.868 0.070 0.000 1.058 30 T HN 0.617 nan 8.240 nan 0.000 0.529 31 E N 0.623 120.850 120.200 0.044 0.000 2.097 31 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 31 E C 1.941 178.569 176.600 0.047 0.000 1.000 31 E CA 1.669 58.093 56.400 0.039 0.000 0.804 31 E CB -0.332 29.388 29.700 0.034 0.000 0.740 31 E HN 0.677 nan 8.360 nan 0.000 0.454 32 K N -0.425 120.008 120.400 0.055 0.000 2.097 32 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 32 K C 2.091 178.736 176.600 0.075 0.000 1.050 32 K CA 1.241 57.566 56.287 0.062 0.000 0.938 32 K CB -0.586 31.954 32.500 0.067 0.000 0.718 32 K HN 0.306 nan 8.250 nan 0.000 0.442 33 G N 0.963 109.814 108.800 0.085 0.000 2.432 33 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 33 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 33 G C 1.598 176.550 174.900 0.087 0.000 1.135 33 G CA 0.424 45.586 45.100 0.103 0.000 0.767 33 G HN 0.312 nan 8.290 nan 0.000 0.550 34 R N -0.271 120.268 120.500 0.065 0.000 2.093 34 R HA 0.029 4.368 4.340 -0.001 0.000 0.224 34 R C 2.815 179.148 176.300 0.055 0.000 1.101 34 R CA 1.078 57.210 56.100 0.053 0.000 0.979 34 R CB -0.185 30.138 30.300 0.038 0.000 0.877 34 R HN 0.448 nan 8.270 nan 0.000 0.441 35 Q N 0.367 120.200 119.800 0.055 0.000 2.079 35 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 35 Q C 1.271 177.312 176.000 0.068 0.000 0.974 35 Q CA 1.492 57.327 55.803 0.053 0.000 0.840 35 Q CB 0.007 28.773 28.738 0.046 0.000 0.898 35 Q HN 0.284 nan 8.270 nan 0.000 0.430 36 D N 0.755 121.203 120.400 0.079 0.000 2.117 36 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 36 D C 1.760 178.136 176.300 0.127 0.000 0.987 36 D CA 1.419 55.479 54.000 0.100 0.000 0.829 36 D CB -0.156 40.708 40.800 0.107 0.000 0.961 36 D HN 0.287 nan 8.370 nan 0.000 0.460 37 A N 0.197 123.080 122.820 0.104 0.000 1.898 37 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 37 A C 2.165 179.792 177.584 0.071 0.000 1.181 37 A CA 1.204 53.296 52.037 0.091 0.000 0.620 37 A CB -0.534 18.510 19.000 0.074 0.000 0.819 37 A HN 0.133 nan 8.150 nan 0.000 0.442 38 M N -0.931 118.705 119.600 0.061 0.000 2.065 38 M HA -0.207 4.272 4.480 -0.001 0.000 0.259 38 M C 2.387 178.720 176.300 0.056 0.000 1.069 38 M CA 1.894 57.221 55.300 0.045 0.000 1.110 38 M CB -0.396 32.228 32.600 0.039 0.000 1.328 38 M HN 0.343 nan 8.290 nan 0.000 0.405 39 R N 0.113 120.667 120.500 0.091 0.000 2.105 39 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 39 R C 2.251 178.640 176.300 0.148 0.000 1.135 39 R CA 1.055 57.234 56.100 0.132 0.000 0.967 39 R CB -0.563 29.839 30.300 0.170 0.000 0.861 39 R HN 0.384 nan 8.270 nan 0.000 0.442 40 L N 0.369 121.684 121.223 0.153 0.000 2.109 40 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 40 L C 1.958 178.786 176.870 -0.070 0.000 1.086 40 L CA 1.860 56.682 54.840 -0.030 0.000 0.760 40 L CB -1.085 41.010 42.059 0.060 0.000 0.910 40 L HN 0.275 nan 8.230 nan 0.000 0.437 41 G N 0.165 108.957 108.800 -0.013 0.000 2.432 41 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 41 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 41 G C 1.644 176.519 174.900 -0.042 0.000 1.135 41 G CA 1.001 46.082 45.100 -0.031 0.000 0.767 41 G HN 0.338 nan 8.290 nan 0.000 0.550 42 K N 0.843 121.228 120.400 -0.024 0.000 2.062 42 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 42 K C 2.387 178.960 176.600 -0.045 0.000 1.051 42 K CA 1.036 57.310 56.287 -0.022 0.000 0.941 42 K CB -0.393 32.111 32.500 0.007 0.000 0.719 42 K HN 0.216 nan 8.250 nan 0.000 0.440 43 R N 0.152 120.607 120.500 -0.075 0.000 2.105 43 R HA -0.041 4.298 4.340 -0.001 0.000 0.239 43 R C 1.462 177.694 176.300 -0.113 0.000 1.135 43 R CA 1.549 57.586 56.100 -0.105 0.000 0.967 43 R CB -0.207 29.948 30.300 -0.242 0.000 0.861 43 R HN 0.269 nan 8.270 nan 0.000 0.442 44 L N 1.128 122.268 121.223 -0.139 0.000 2.592 44 L HA 0.055 4.395 4.340 -0.001 0.000 0.227 44 L C 1.972 178.759 176.870 -0.139 0.000 1.127 44 L CA 0.168 54.902 54.840 -0.176 0.000 0.884 44 L CB -0.196 41.734 42.059 -0.216 0.000 1.065 44 L HN 0.360 nan 8.230 nan 0.000 0.457 45 E N 1.369 121.514 120.200 -0.092 0.000 2.171 45 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 45 E C 2.038 178.597 176.600 -0.069 0.000 0.997 45 E CA 1.528 57.886 56.400 -0.070 0.000 0.810 45 E CB -0.040 29.633 29.700 -0.046 0.000 0.738 45 E HN 0.435 nan 8.360 nan 0.000 0.467 46 A N 1.514 124.292 122.820 -0.071 0.000 1.984 46 A HA 0.148 4.468 4.320 -0.001 0.000 0.214 46 A C 1.235 178.773 177.584 -0.076 0.000 1.173 46 A CA 0.264 52.267 52.037 -0.058 0.000 0.673 46 A CB -0.125 18.852 19.000 -0.038 0.000 0.830 46 A HN 0.124 nan 8.150 nan 0.000 0.453 47 V N 2.094 121.932 119.914 -0.127 0.000 2.617 47 V HA -0.032 4.088 4.120 -0.001 0.000 0.304 47 V C 0.140 176.151 176.094 -0.137 0.000 1.040 47 V CA 0.173 62.370 62.300 -0.172 0.000 1.149 47 V CB 0.166 31.748 31.823 -0.401 0.000 0.914 47 V HN 0.501 nan 8.190 nan 0.000 0.487 48 E N 5.151 125.299 120.200 -0.087 0.000 1.892 48 E HA 0.255 4.604 4.350 -0.001 0.000 0.271 48 E C -0.619 175.944 176.600 -0.061 0.000 1.146 48 E CA -0.212 56.154 56.400 -0.058 0.000 1.096 48 E CB 0.289 29.974 29.700 -0.024 0.000 1.155 48 E HN 0.545 nan 8.360 nan 0.000 0.458 49 L N 1.515 122.683 121.223 -0.092 0.000 2.410 49 L HA 0.081 4.420 4.340 -0.001 0.000 0.273 49 L C 1.341 178.181 176.870 -0.049 0.000 1.144 49 L CA -0.164 54.626 54.840 -0.084 0.000 0.863 49 L CB 0.804 42.795 42.059 -0.114 0.000 1.140 49 L HN 0.492 nan 8.230 nan 0.000 0.463 50 A N 3.232 126.032 122.820 -0.033 0.000 2.030 50 A HA 0.547 4.867 4.320 -0.001 0.000 0.215 50 A C 0.863 178.432 177.584 -0.024 0.000 1.164 50 A CA 1.061 53.097 52.037 -0.001 0.000 0.697 50 A CB 0.061 19.093 19.000 0.054 0.000 0.827 50 A HN 0.822 nan 8.150 nan 0.000 0.457 51 A N -1.572 121.199 122.820 -0.082 0.000 2.511 51 A HA 0.670 4.989 4.320 -0.001 0.000 0.293 51 A C -1.639 175.885 177.584 -0.101 0.000 1.098 51 A CA -0.456 51.515 52.037 -0.110 0.000 0.643 51 A CB 0.327 19.301 19.000 -0.042 0.000 1.302 51 A HN 0.289 nan 8.150 nan 0.000 0.446 52 I N 0.204 120.656 120.570 -0.197 0.000 2.534 52 I HA 0.454 4.623 4.170 -0.001 0.000 0.288 52 I C -1.688 174.319 176.117 -0.183 0.000 1.077 52 I CA -0.278 60.962 61.300 -0.098 0.000 1.051 52 I CB 2.021 39.962 38.000 -0.099 0.000 1.234 52 I HN 0.653 nan 8.210 nan 0.000 0.425 53 Y N 3.609 123.960 120.300 0.086 0.000 2.429 53 Y HA 0.686 5.235 4.550 -0.001 0.000 0.342 53 Y C 0.525 176.469 175.900 0.074 0.000 1.004 53 Y CA -0.462 57.712 58.100 0.123 0.000 1.075 53 Y CB 2.383 40.927 38.460 0.140 0.000 1.214 53 Y HN 0.588 nan 8.280 nan 0.000 0.455 54 T N -2.249 112.424 114.554 0.198 0.000 2.754 54 T HA 0.598 4.947 4.350 -0.001 0.000 0.296 54 T C -0.289 174.487 174.700 0.126 0.000 1.205 54 T CA -0.985 61.187 62.100 0.120 0.000 1.009 54 T CB 1.011 69.916 68.868 0.062 0.000 1.368 54 T HN 0.591 nan 8.240 nan 0.000 0.509 55 S N -0.119 115.650 115.700 0.115 0.000 2.661 55 S HA 0.387 4.856 4.470 -0.001 0.000 0.265 55 S C 1.292 175.942 174.600 0.084 0.000 1.225 55 S CA 0.095 58.377 58.200 0.137 0.000 0.986 55 S CB 0.203 63.581 63.200 0.295 0.000 1.008 55 S HN 1.231 nan 8.310 nan 0.000 0.565 56 T N -1.665 112.905 114.554 0.027 0.000 3.194 56 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 56 T C 0.437 175.128 174.700 -0.015 0.000 1.132 56 T CA -0.320 61.773 62.100 -0.012 0.000 1.028 56 T CB -0.546 68.283 68.868 -0.065 0.000 0.976 56 T HN 0.370 nan 8.240 nan 0.000 0.535 57 S N 1.269 116.989 115.700 0.034 0.000 2.548 57 S HA 0.482 4.951 4.470 -0.001 0.000 0.277 57 S C 1.766 176.373 174.600 0.012 0.000 1.315 57 S CA -0.375 57.841 58.200 0.026 0.000 1.050 57 S CB 1.088 64.350 63.200 0.104 0.000 0.918 57 S HN 0.517 nan 8.310 nan 0.000 0.497 58 G N 3.075 111.854 108.800 -0.035 0.000 2.440 58 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 58 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 58 G C 1.503 176.368 174.900 -0.059 0.000 1.154 58 G CA 0.917 45.988 45.100 -0.048 0.000 0.767 58 G HN 0.792 nan 8.290 nan 0.000 0.552 59 R N 0.421 120.859 120.500 -0.103 0.000 2.120 59 R HA 0.225 4.565 4.340 -0.001 0.000 0.234 59 R C 2.511 178.746 176.300 -0.108 0.000 1.123 59 R CA 1.503 57.498 56.100 -0.175 0.000 0.975 59 R CB -0.455 29.605 30.300 -0.399 0.000 0.866 59 R HN 0.253 nan 8.270 nan 0.000 0.446 60 A N 1.547 124.359 122.820 -0.014 0.000 1.903 60 A HA -0.004 4.315 4.320 -0.001 0.000 0.213 60 A C 2.103 179.703 177.584 0.026 0.000 1.185 60 A CA 0.591 52.652 52.037 0.041 0.000 0.628 60 A CB -0.325 18.704 19.000 0.048 0.000 0.830 60 A HN 0.296 nan 8.150 nan 0.000 0.446 61 L N 0.236 121.467 121.223 0.012 0.000 2.083 61 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 61 L C 2.135 179.001 176.870 -0.007 0.000 1.083 61 L CA 2.299 57.138 54.840 -0.001 0.000 0.752 61 L CB -0.612 41.441 42.059 -0.010 0.000 0.899 61 L HN 0.538 nan 8.230 nan 0.000 0.433 62 E N -1.308 118.886 120.200 -0.010 0.000 2.051 62 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 62 E C 1.902 178.507 176.600 0.008 0.000 0.991 62 E CA 1.846 58.242 56.400 -0.007 0.000 0.799 62 E CB -0.045 29.647 29.700 -0.014 0.000 0.748 62 E HN 0.551 nan 8.360 nan 0.000 0.449 63 T N 0.655 115.225 114.554 0.027 0.000 2.746 63 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 63 T C 1.888 176.605 174.700 0.029 0.000 1.039 63 T CA 1.249 63.379 62.100 0.049 0.000 1.142 63 T CB -0.232 68.693 68.868 0.096 0.000 0.866 63 T HN 0.248 nan 8.240 nan 0.000 0.444 64 A N 1.642 124.473 122.820 0.017 0.000 1.902 64 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 64 A C 2.210 179.782 177.584 -0.020 0.000 1.181 64 A CA 1.555 53.591 52.037 -0.003 0.000 0.623 64 A CB -0.507 18.487 19.000 -0.011 0.000 0.818 64 A HN 0.582 nan 8.150 nan 0.000 0.443 65 E N -0.297 119.891 120.200 -0.021 0.000 2.106 65 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 65 E C 1.841 178.429 176.600 -0.020 0.000 0.984 65 E CA 1.132 57.515 56.400 -0.028 0.000 0.806 65 E CB -0.274 29.410 29.700 -0.027 0.000 0.750 65 E HN 0.697 nan 8.360 nan 0.000 0.458 66 I N 0.632 121.198 120.570 -0.006 0.000 2.315 66 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 66 I C 2.282 178.397 176.117 -0.004 0.000 1.117 66 I CA 0.691 61.991 61.300 0.000 0.000 1.404 66 I CB -0.101 37.908 38.000 0.015 0.000 1.071 66 I HN -0.006 nan 8.210 nan 0.000 0.419 67 V N 0.821 120.732 119.914 -0.004 0.000 2.358 67 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 67 V C 2.622 178.695 176.094 -0.034 0.000 1.047 67 V CA 1.835 64.126 62.300 -0.015 0.000 1.035 67 V CB -0.713 31.104 31.823 -0.011 0.000 0.658 67 V HN 0.410 nan 8.190 nan 0.000 0.452 68 R N 0.735 121.211 120.500 -0.040 0.000 2.096 68 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 68 R C 1.632 177.906 176.300 -0.045 0.000 1.127 68 R CA 1.140 57.208 56.100 -0.053 0.000 0.968 68 R CB -0.635 29.627 30.300 -0.064 0.000 0.861 68 R HN 0.567 nan 8.270 nan 0.000 0.440 69 G N -0.620 108.160 108.800 -0.034 0.000 2.390 69 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.299 69 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.299 69 G C 0.759 175.641 174.900 -0.030 0.000 1.002 69 G CA 0.739 45.822 45.100 -0.027 0.000 0.979 69 G HN 0.889 nan 8.290 nan 0.000 0.513 70 G N -1.615 107.164 108.800 -0.035 0.000 2.199 70 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 70 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 70 G C 0.659 175.535 174.900 -0.039 0.000 0.982 70 G CA 0.802 45.882 45.100 -0.034 0.000 0.632 70 G HN 1.025 nan 8.290 nan 0.000 0.529 71 R N -0.380 120.094 120.500 -0.043 0.000 2.679 71 R HA 0.344 4.684 4.340 -0.001 0.000 0.268 71 R C 0.465 176.734 176.300 -0.052 0.000 1.044 71 R CA -0.459 55.613 56.100 -0.046 0.000 1.105 71 R CB 0.397 30.665 30.300 -0.052 0.000 0.989 71 R HN 0.215 nan 8.270 nan 0.000 0.447 72 L N 5.250 126.445 121.223 -0.046 0.000 2.536 72 L HA 0.224 4.563 4.340 -0.001 0.000 0.282 72 L C -0.858 175.975 176.870 -0.060 0.000 1.174 72 L CA 0.979 55.790 54.840 -0.049 0.000 0.989 72 L CB -0.445 41.593 42.059 -0.035 0.000 1.311 72 L HN 0.416 nan 8.230 nan 0.000 0.455 73 I N 6.157 126.676 120.570 -0.084 0.000 2.644 73 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 73 I C -2.367 173.646 176.117 -0.173 0.000 1.180 73 I CA -1.565 59.669 61.300 -0.109 0.000 1.040 73 I CB 2.437 40.374 38.000 -0.106 0.000 1.255 73 I HN 0.382 nan 8.210 nan 0.000 0.422 74 P HA 0.417 nan 4.420 nan 0.000 0.279 74 P C -0.925 176.025 177.300 -0.584 0.000 1.239 74 P CA -0.157 62.683 63.100 -0.434 0.000 0.789 74 P CB 1.650 33.026 31.700 -0.539 0.000 0.933 75 I N 3.084 123.310 120.570 -0.574 0.000 2.378 75 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 75 I C -0.444 175.336 176.117 -0.561 0.000 0.992 75 I CA -0.868 60.150 61.300 -0.470 0.000 1.154 75 I CB 1.066 38.925 38.000 -0.235 0.000 1.315 75 I HN 0.280 nan 8.210 nan 0.000 0.448 76 Y N 4.262 124.381 120.300 -0.300 0.000 2.429 76 Y HA 0.474 5.023 4.550 -0.001 0.000 0.342 76 Y C -0.155 175.703 175.900 -0.069 0.000 1.004 76 Y CA -0.819 57.150 58.100 -0.218 0.000 1.075 76 Y CB 1.549 39.783 38.460 -0.377 0.000 1.214 76 Y HN 0.415 nan 8.280 nan 0.000 0.455 77 Q N 2.080 121.984 119.800 0.173 0.000 2.316 77 Q HA 0.333 4.672 4.340 -0.001 0.000 0.264 77 Q C -1.512 174.579 176.000 0.152 0.000 0.987 77 Q CA -0.869 55.014 55.803 0.133 0.000 0.852 77 Q CB 2.436 31.213 28.738 0.066 0.000 1.287 77 Q HN 0.532 nan 8.270 nan 0.000 0.448 78 D N 1.509 121.998 120.400 0.149 0.000 2.629 78 D HA 0.120 4.759 4.640 -0.001 0.000 0.250 78 D C -0.069 176.262 176.300 0.052 0.000 1.126 78 D CA -0.315 53.752 54.000 0.113 0.000 0.852 78 D CB 1.736 42.625 40.800 0.149 0.000 1.335 78 D HN 0.436 nan 8.370 nan 0.000 0.518 79 E N 1.679 121.880 120.200 0.002 0.000 2.160 79 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 79 E C 1.483 178.064 176.600 -0.032 0.000 0.991 79 E CA 1.121 57.481 56.400 -0.067 0.000 0.810 79 E CB 0.142 29.780 29.700 -0.102 0.000 0.742 79 E HN 0.384 nan 8.360 nan 0.000 0.466 80 R N -0.221 120.289 120.500 0.017 0.000 2.377 80 R HA -0.015 4.324 4.340 -0.001 0.000 0.207 80 R C 1.025 177.367 176.300 0.069 0.000 1.075 80 R CA 0.512 56.637 56.100 0.043 0.000 1.035 80 R CB -0.032 30.288 30.300 0.033 0.000 0.857 80 R HN 0.197 nan 8.270 nan 0.000 0.475 81 L N -0.137 121.136 121.223 0.084 0.000 2.728 81 L HA 0.191 4.531 4.340 -0.001 0.000 0.238 81 L C 0.424 177.424 176.870 0.217 0.000 1.143 81 L CA -0.247 54.673 54.840 0.132 0.000 0.937 81 L CB 0.195 42.331 42.059 0.128 0.000 1.225 81 L HN 0.009 nan 8.230 nan 0.000 0.507 82 R N 0.772 121.355 120.500 0.138 0.000 2.774 82 R HA 0.067 4.407 4.340 -0.001 0.000 0.269 82 R C 0.372 176.811 176.300 0.232 0.000 1.068 82 R CA -0.225 55.938 56.100 0.106 0.000 1.180 82 R CB 0.557 30.720 30.300 -0.227 0.000 1.077 82 R HN -0.061 nan 8.270 nan 0.000 0.513 83 E N 1.449 121.682 120.200 0.055 0.000 2.392 83 E HA 0.028 4.377 4.350 -0.001 0.000 0.256 83 E C -0.351 176.450 176.600 0.335 0.000 1.145 83 E CA -0.314 56.166 56.400 0.133 0.000 0.929 83 E CB 0.497 30.137 29.700 -0.099 0.000 0.998 83 E HN 0.447 nan 8.360 nan 0.000 0.442 84 I N 3.069 123.790 120.570 0.251 0.000 2.775 84 I HA -0.086 4.083 4.170 -0.001 0.000 0.290 84 I C 0.129 176.294 176.117 0.079 0.000 1.203 84 I CA 0.131 61.537 61.300 0.176 0.000 1.433 84 I CB 0.371 38.424 38.000 0.088 0.000 1.354 84 I HN 0.558 nan 8.210 nan 0.000 0.579 85 H N 8.422 127.350 119.070 -0.236 0.000 2.944 85 H HA 0.131 4.686 4.556 -0.001 0.000 0.278 85 H C 0.202 175.289 175.328 -0.401 0.000 1.083 85 H CA 0.002 55.594 56.048 -0.760 0.000 1.479 85 H CB 0.870 29.801 29.762 -1.384 0.000 1.486 85 H HN 0.711 nan 8.280 nan 0.000 0.493 86 L N 5.228 126.131 121.223 -0.535 0.000 2.612 86 L HA 0.089 4.428 4.340 -0.001 0.000 0.230 86 L C 1.884 178.510 176.870 -0.406 0.000 1.140 86 L CA 0.364 55.004 54.840 -0.334 0.000 0.896 86 L CB -0.314 41.696 42.059 -0.083 0.000 1.065 86 L HN 0.970 nan 8.230 nan 0.000 0.447 87 G N 1.156 109.587 108.800 -0.615 0.000 2.672 87 G HA2 -0.489 3.470 3.960 -0.001 0.000 0.324 87 G HA3 -0.489 3.470 3.960 -0.001 0.000 0.324 87 G C 0.792 175.609 174.900 -0.138 0.000 1.286 87 G CA 0.720 45.662 45.100 -0.264 0.000 1.004 87 G HN 0.381 nan 8.290 nan 0.000 0.548 88 D N -0.348 120.020 120.400 -0.054 0.000 2.351 88 D HA -0.046 4.593 4.640 -0.001 0.000 0.216 88 D C 1.994 178.441 176.300 0.244 0.000 0.968 88 D CA 1.381 55.431 54.000 0.083 0.000 0.899 88 D CB -0.215 40.651 40.800 0.110 0.000 0.907 88 D HN 0.447 nan 8.370 nan 0.000 0.514 89 W N 1.609 122.873 121.300 -0.061 0.000 2.678 89 W HA 0.152 4.812 4.660 -0.001 0.000 0.256 89 W C 0.519 177.005 176.519 -0.056 0.000 1.280 89 W CA -0.310 56.998 57.345 -0.062 0.000 1.345 89 W CB -0.650 28.770 29.460 -0.067 0.000 1.118 89 W HN 0.007 nan 8.180 nan 0.000 0.629 90 E N -0.114 120.186 120.200 0.167 0.000 2.373 90 E HA 0.338 4.687 4.350 -0.001 0.000 0.267 90 E C 1.342 177.990 176.600 0.080 0.000 1.032 90 E CA 0.726 57.215 56.400 0.148 0.000 0.889 90 E CB 0.423 30.203 29.700 0.134 0.000 0.984 90 E HN 0.134 nan 8.360 nan 0.000 0.425 91 G N 2.622 111.410 108.800 -0.021 0.000 2.184 91 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.264 91 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.264 91 G C -0.020 174.603 174.900 -0.463 0.000 0.975 91 G CA 0.291 45.072 45.100 -0.532 0.000 0.642 91 G HN 0.419 nan 8.290 nan 0.000 0.536 92 K N 0.328 120.582 120.400 -0.243 0.000 2.203 92 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 92 K C 0.329 176.806 176.600 -0.205 0.000 0.944 92 K CA -0.228 55.930 56.287 -0.215 0.000 0.829 92 K CB 1.858 34.271 32.500 -0.145 0.000 1.125 92 K HN 0.104 nan 8.250 nan 0.000 0.430 93 T N -0.235 114.186 114.554 -0.223 0.000 2.828 93 T HA 0.069 4.418 4.350 -0.001 0.000 0.290 93 T C 1.206 175.805 174.700 -0.168 0.000 1.019 93 T CA 0.101 62.080 62.100 -0.202 0.000 1.031 93 T CB 0.384 69.124 68.868 -0.213 0.000 1.001 93 T HN 0.574 nan 8.240 nan 0.000 0.531 94 H N 0.952 119.857 119.070 -0.276 0.000 2.319 94 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 94 H C 1.916 176.902 175.328 -0.570 0.000 1.092 94 H CA 1.483 57.262 56.048 -0.448 0.000 1.302 94 H CB 0.207 29.850 29.762 -0.199 0.000 1.373 94 H HN 0.674 nan 8.280 nan 0.000 0.497 95 D N 0.812 121.080 120.400 -0.219 0.000 2.116 95 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 95 D C 1.947 178.078 176.300 -0.283 0.000 0.998 95 D CA 1.141 55.001 54.000 -0.235 0.000 0.836 95 D CB -0.252 40.452 40.800 -0.160 0.000 0.951 95 D HN 0.514 nan 8.370 nan 0.000 0.449 96 E N 0.237 120.277 120.200 -0.266 0.000 2.085 96 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 96 E C 2.383 178.781 176.600 -0.336 0.000 0.994 96 E CA 0.588 56.837 56.400 -0.251 0.000 0.801 96 E CB 0.039 29.608 29.700 -0.218 0.000 0.743 96 E HN 0.310 nan 8.360 nan 0.000 0.453 97 I N 0.244 120.503 120.570 -0.520 0.000 2.286 97 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 97 I C 2.325 178.030 176.117 -0.686 0.000 1.104 97 I CA 0.845 61.698 61.300 -0.745 0.000 1.397 97 I CB -0.282 36.980 38.000 -1.229 0.000 1.072 97 I HN 0.015 nan 8.210 nan 0.000 0.417 98 R N 0.485 120.542 120.500 -0.738 0.000 2.200 98 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 98 R C 2.115 178.265 176.300 -0.250 0.000 1.127 98 R CA 1.010 56.828 56.100 -0.470 0.000 0.989 98 R CB -0.255 29.816 30.300 -0.382 0.000 0.869 98 R HN 0.325 nan 8.270 nan 0.000 0.459 99 Q N -0.370 119.285 119.800 -0.241 0.000 2.311 99 Q HA 0.059 4.399 4.340 -0.001 0.000 0.203 99 Q C 1.694 177.629 176.000 -0.108 0.000 0.954 99 Q CA 1.253 56.968 55.803 -0.147 0.000 0.885 99 Q CB 0.292 28.947 28.738 -0.138 0.000 0.963 99 Q HN 0.346 nan 8.270 nan 0.000 0.471 100 M N -0.930 118.593 119.600 -0.128 0.000 2.544 100 M HA 0.084 4.563 4.480 -0.001 0.000 0.251 100 M C -0.228 176.082 176.300 0.016 0.000 1.189 100 M CA 0.822 56.094 55.300 -0.047 0.000 1.218 100 M CB 0.498 33.082 32.600 -0.028 0.000 1.259 100 M HN -0.149 nan 8.290 nan 0.000 0.495 101 D N 0.463 120.884 120.400 0.034 0.000 2.441 101 D HA 0.245 4.884 4.640 -0.001 0.000 0.287 101 D C -2.120 174.256 176.300 0.128 0.000 1.198 101 D CA -1.162 52.933 54.000 0.158 0.000 0.894 101 D CB 1.114 42.162 40.800 0.413 0.000 1.070 101 D HN -0.020 nan 8.370 nan 0.000 0.499 102 P HA -0.118 nan 4.420 nan 0.000 0.216 102 P C 1.695 179.055 177.300 0.099 0.000 1.153 102 P CA 0.810 63.943 63.100 0.056 0.000 0.858 102 P CB 0.629 32.338 31.700 0.015 0.000 0.789 103 I N -0.888 119.712 120.570 0.050 0.000 2.233 103 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 103 I C 2.393 178.446 176.117 -0.106 0.000 1.093 103 I CA 1.350 62.591 61.300 -0.099 0.000 1.380 103 I CB -0.970 36.971 38.000 -0.100 0.000 1.067 103 I HN -0.105 nan 8.210 nan 0.000 0.413 104 A N 0.844 123.792 122.820 0.213 0.000 1.908 104 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 104 A C 2.294 180.286 177.584 0.680 0.000 1.181 104 A CA 1.590 53.942 52.037 0.524 0.000 0.627 104 A CB -1.117 18.279 19.000 0.660 0.000 0.818 104 A HN 0.473 nan 8.150 nan 0.000 0.445 105 F N 0.674 120.854 119.950 0.384 0.000 2.171 105 F HA -0.191 4.336 4.527 -0.001 0.000 0.300 105 F C 1.924 177.889 175.800 0.275 0.000 1.090 105 F CA 2.037 60.150 58.000 0.187 0.000 1.293 105 F CB -0.106 38.767 39.000 -0.212 0.000 1.013 105 F HN 0.382 nan 8.300 nan 0.000 0.486 106 D N -1.043 119.467 120.400 0.184 0.000 2.117 106 D HA -0.204 4.436 4.640 -0.001 0.000 0.198 106 D C 2.145 178.549 176.300 0.174 0.000 0.982 106 D CA 1.452 55.510 54.000 0.096 0.000 0.828 106 D CB -0.186 40.637 40.800 0.038 0.000 0.967 106 D HN 0.269 nan 8.370 nan 0.000 0.464 107 H N -0.641 118.560 119.070 0.218 0.000 2.353 107 H HA -0.108 4.447 4.556 -0.001 0.000 0.300 107 H C 1.866 177.309 175.328 0.192 0.000 1.090 107 H CA 1.099 57.267 56.048 0.199 0.000 1.327 107 H CB -0.974 28.939 29.762 0.251 0.000 1.383 107 H HN 0.259 nan 8.280 nan 0.000 0.508 108 F N 0.140 120.164 119.950 0.124 0.000 2.063 108 F HA -0.294 4.233 4.527 -0.001 0.000 0.298 108 F C 1.815 177.478 175.800 -0.229 0.000 1.109 108 F CA 1.863 59.740 58.000 -0.205 0.000 1.212 108 F CB -0.375 38.301 39.000 -0.540 0.000 0.973 108 F HN 0.096 nan 8.300 nan 0.000 0.480 109 W N -1.124 120.212 121.300 0.061 0.000 2.704 109 W HA 0.072 4.732 4.660 -0.001 0.000 0.266 109 W C 2.195 178.685 176.519 -0.047 0.000 1.266 109 W CA 0.221 57.445 57.345 -0.201 0.000 1.377 109 W CB -0.243 28.987 29.460 -0.382 0.000 1.082 109 W HN -0.047 nan 8.180 nan 0.000 0.608 110 Q N -0.400 119.541 119.800 0.235 0.000 2.402 110 Q HA 0.323 4.662 4.340 -0.001 0.000 0.231 110 Q C 0.472 176.587 176.000 0.192 0.000 0.888 110 Q CA 0.798 56.723 55.803 0.202 0.000 0.938 110 Q CB 0.822 29.667 28.738 0.178 0.000 1.086 110 Q HN 0.002 nan 8.270 nan 0.000 0.543 111 A N -0.113 122.821 122.820 0.190 0.000 3.409 111 A HA 0.423 4.742 4.320 -0.001 0.000 0.282 111 A C -2.282 175.309 177.584 0.012 0.000 1.064 111 A CA -1.004 51.097 52.037 0.107 0.000 0.889 111 A CB 0.468 19.458 19.000 -0.015 0.000 1.251 111 A HN -0.020 nan 8.150 nan 0.000 0.538 112 P HA -0.273 nan 4.420 nan 0.000 0.216 112 P C 1.368 178.724 177.300 0.094 0.000 1.154 112 P CA 1.988 65.018 63.100 -0.117 0.000 0.865 112 P CB -0.162 31.100 31.700 -0.729 0.000 0.789 113 H N -1.699 117.327 119.070 -0.074 0.000 2.545 113 H HA 0.019 4.575 4.556 -0.001 0.000 0.282 113 H C 1.286 176.602 175.328 -0.020 0.000 1.020 113 H CA 0.795 56.819 56.048 -0.039 0.000 1.243 113 H CB -0.814 28.888 29.762 -0.101 0.000 1.377 113 H HN 0.126 nan 8.280 nan 0.000 0.581 114 L N -0.048 120.854 121.223 -0.536 0.000 2.616 114 L HA 0.111 4.450 4.340 -0.001 0.000 0.229 114 L C 0.052 176.818 176.870 -0.173 0.000 1.110 114 L CA -0.351 54.184 54.840 -0.508 0.000 0.884 114 L CB -0.742 40.773 42.059 -0.908 0.000 1.115 114 L HN 0.166 nan 8.230 nan 0.000 0.481 115 Y N 1.629 121.895 120.300 -0.056 0.000 2.605 115 Y HA 0.371 4.920 4.550 -0.001 0.000 0.336 115 Y C 0.277 176.185 175.900 0.012 0.000 1.111 115 Y CA -0.871 57.292 58.100 0.105 0.000 1.422 115 Y CB 0.268 38.881 38.460 0.256 0.000 1.193 115 Y HN 0.091 nan 8.280 nan 0.000 0.526 116 A N 9.399 131.985 122.820 -0.389 0.000 3.216 116 A HA 0.394 4.713 4.320 -0.001 0.000 0.321 116 A C -2.645 174.659 177.584 -0.467 0.000 1.042 116 A CA -1.268 50.520 52.037 -0.415 0.000 0.838 116 A CB -0.330 18.558 19.000 -0.187 0.000 1.136 116 A HN 0.608 nan 8.150 nan 0.000 0.483 117 P HA 0.089 nan 4.420 nan 0.000 0.269 117 P C 0.291 177.398 177.300 -0.322 0.000 1.215 117 P CA 0.056 62.828 63.100 -0.548 0.000 0.780 117 P CB 0.952 32.218 31.700 -0.722 0.000 0.898 118 Q N 0.980 120.649 119.800 -0.218 0.000 2.137 118 Q HA -0.097 4.242 4.340 -0.001 0.000 0.198 118 Q C 1.795 177.706 176.000 -0.149 0.000 0.960 118 Q CA 1.188 56.902 55.803 -0.148 0.000 0.847 118 Q CB 0.074 28.758 28.738 -0.092 0.000 0.915 118 Q HN 0.584 nan 8.270 nan 0.000 0.448 119 R N -1.060 119.341 120.500 -0.165 0.000 2.513 119 R HA 0.260 4.600 4.340 -0.001 0.000 0.245 119 R C 1.040 177.247 176.300 -0.154 0.000 0.908 119 R CA 0.376 56.390 56.100 -0.143 0.000 1.023 119 R CB -0.031 30.215 30.300 -0.091 0.000 1.338 119 R HN -0.011 nan 8.270 nan 0.000 0.575 120 G N 1.404 110.089 108.800 -0.193 0.000 2.479 120 G HA2 0.047 4.007 3.960 -0.001 0.000 0.275 120 G HA3 0.047 4.007 3.960 -0.001 0.000 0.275 120 G C -0.930 173.863 174.900 -0.178 0.000 1.421 120 G CA -0.386 44.631 45.100 -0.137 0.000 1.059 120 G HN 0.219 nan 8.290 nan 0.000 0.535 121 E N -1.202 118.904 120.200 -0.156 0.000 2.207 121 E HA 0.446 4.795 4.350 -0.001 0.000 0.270 121 E C -0.105 176.381 176.600 -0.190 0.000 0.927 121 E CA -0.725 55.578 56.400 -0.161 0.000 0.799 121 E CB 1.516 31.156 29.700 -0.100 0.000 1.172 121 E HN 0.363 nan 8.360 nan 0.000 0.404 122 R N 2.758 123.144 120.500 -0.191 0.000 2.500 122 R HA 0.201 4.540 4.340 -0.001 0.000 0.277 122 R C 0.461 176.675 176.300 -0.143 0.000 1.026 122 R CA -0.197 55.790 56.100 -0.189 0.000 1.058 122 R CB 0.467 30.683 30.300 -0.140 0.000 1.078 122 R HN 0.613 nan 8.270 nan 0.000 0.509 123 F N 1.315 121.287 119.950 0.036 0.000 2.154 123 F HA -0.332 4.195 4.527 -0.001 0.000 0.301 123 F C 2.398 178.150 175.800 -0.080 0.000 1.087 123 F CA 1.165 59.129 58.000 -0.062 0.000 1.274 123 F CB -0.300 38.607 39.000 -0.155 0.000 1.009 123 F HN 0.637 nan 8.300 nan 0.000 0.485 124 C N -1.270 118.089 119.300 0.099 0.000 2.448 124 C HA -0.060 4.400 4.460 -0.001 0.000 0.280 124 C C 2.213 177.204 174.990 0.001 0.000 1.398 124 C CA -0.028 59.006 59.018 0.025 0.000 1.774 124 C CB -1.040 26.705 27.740 0.010 0.000 1.888 124 C HN 0.372 nan 8.230 nan 0.000 0.519 125 D N 1.671 122.068 120.400 -0.005 0.000 2.117 125 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 125 D C 2.386 178.694 176.300 0.014 0.000 0.982 125 D CA 1.302 55.297 54.000 -0.008 0.000 0.828 125 D CB -0.122 40.663 40.800 -0.026 0.000 0.967 125 D HN 0.458 nan 8.370 nan 0.000 0.464 126 V N 1.048 120.976 119.914 0.023 0.000 2.270 126 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 126 V C 2.656 178.757 176.094 0.012 0.000 1.043 126 V CA 1.543 63.871 62.300 0.047 0.000 1.014 126 V CB -0.581 31.282 31.823 0.066 0.000 0.645 126 V HN 0.158 nan 8.190 nan 0.000 0.447 127 Q N -0.216 119.575 119.800 -0.015 0.000 2.077 127 Q HA -0.331 4.008 4.340 -0.001 0.000 0.206 127 Q C 2.390 178.346 176.000 -0.074 0.000 0.989 127 Q CA 2.479 58.237 55.803 -0.074 0.000 0.853 127 Q CB -0.158 28.521 28.738 -0.098 0.000 0.907 127 Q HN 0.742 nan 8.270 nan 0.000 0.418 128 Q N 0.175 119.948 119.800 -0.044 0.000 2.050 128 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 128 Q C 2.142 178.127 176.000 -0.025 0.000 0.980 128 Q CA 2.083 57.863 55.803 -0.038 0.000 0.840 128 Q CB -0.121 28.603 28.738 -0.024 0.000 0.898 128 Q HN 0.457 nan 8.270 nan 0.000 0.424 129 R N -0.493 120.005 120.500 -0.003 0.000 2.115 129 R HA 0.016 4.355 4.340 -0.001 0.000 0.230 129 R C 2.093 178.395 176.300 0.003 0.000 1.111 129 R CA 1.137 57.244 56.100 0.011 0.000 0.976 129 R CB -0.562 29.763 30.300 0.041 0.000 0.870 129 R HN 0.203 nan 8.270 nan 0.000 0.445 130 A N 1.822 124.638 122.820 -0.007 0.000 1.969 130 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 130 A C 2.214 179.766 177.584 -0.053 0.000 1.169 130 A CA 0.749 52.775 52.037 -0.018 0.000 0.635 130 A CB -0.276 18.706 19.000 -0.030 0.000 0.810 130 A HN 0.240 nan 8.150 nan 0.000 0.445 131 L N -0.001 121.173 121.223 -0.083 0.000 2.093 131 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 131 L C 2.348 179.193 176.870 -0.041 0.000 1.085 131 L CA 1.884 56.664 54.840 -0.100 0.000 0.755 131 L CB -1.379 40.610 42.059 -0.118 0.000 0.904 131 L HN 0.541 nan 8.230 nan 0.000 0.435 132 E N -0.358 119.828 120.200 -0.024 0.000 2.051 132 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 132 E C 2.231 178.826 176.600 -0.009 0.000 0.991 132 E CA 1.273 57.669 56.400 -0.007 0.000 0.799 132 E CB -0.060 29.637 29.700 -0.003 0.000 0.748 132 E HN 0.479 nan 8.360 nan 0.000 0.449 133 A N 1.046 123.858 122.820 -0.013 0.000 1.873 133 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 133 A C 2.540 180.096 177.584 -0.048 0.000 1.193 133 A CA 1.664 53.685 52.037 -0.026 0.000 0.629 133 A CB -0.945 18.052 19.000 -0.006 0.000 0.826 133 A HN 0.143 nan 8.150 nan 0.000 0.447 134 V N -0.185 119.718 119.914 -0.018 0.000 2.332 134 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 134 V C 2.767 178.899 176.094 0.063 0.000 1.055 134 V CA 2.467 64.778 62.300 0.020 0.000 1.038 134 V CB -0.731 31.125 31.823 0.055 0.000 0.651 134 V HN 0.730 nan 8.190 nan 0.000 0.450 135 Q N 0.966 120.806 119.800 0.067 0.000 2.046 135 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 135 Q C 2.446 178.469 176.000 0.038 0.000 0.975 135 Q CA 2.302 58.168 55.803 0.105 0.000 0.836 135 Q CB -0.564 28.231 28.738 0.094 0.000 0.896 135 Q HN 0.758 nan 8.270 nan 0.000 0.428 136 S N -0.639 115.056 115.700 -0.007 0.000 2.399 136 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 136 S C 1.995 176.549 174.600 -0.077 0.000 1.022 136 S CA 1.158 59.334 58.200 -0.039 0.000 0.983 136 S CB -0.560 62.612 63.200 -0.047 0.000 0.803 136 S HN 0.456 nan 8.310 nan 0.000 0.480 137 I N 2.098 122.594 120.570 -0.123 0.000 2.252 137 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 137 I C 2.745 178.875 176.117 0.021 0.000 1.102 137 I CA 1.388 62.575 61.300 -0.188 0.000 1.385 137 I CB -0.515 37.255 38.000 -0.384 0.000 1.064 137 I HN 0.423 nan 8.210 nan 0.000 0.414 138 V N -1.332 118.609 119.914 0.046 0.000 2.667 138 V HA -0.195 3.924 4.120 -0.001 0.000 0.252 138 V C 1.862 177.975 176.094 0.032 0.000 1.065 138 V CA 1.817 64.162 62.300 0.075 0.000 1.083 138 V CB -0.625 31.244 31.823 0.077 0.000 0.692 138 V HN 0.277 nan 8.190 nan 0.000 0.468 139 D N 1.266 121.667 120.400 0.001 0.000 2.144 139 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 139 D C 2.297 178.552 176.300 -0.075 0.000 0.984 139 D CA 1.625 55.608 54.000 -0.028 0.000 0.834 139 D CB -0.219 40.563 40.800 -0.030 0.000 0.955 139 D HN 0.561 nan 8.370 nan 0.000 0.465 140 R N -0.444 119.976 120.500 -0.133 0.000 2.317 140 R HA 0.093 4.432 4.340 -0.001 0.000 0.208 140 R C 0.312 176.256 176.300 -0.593 0.000 0.914 140 R CA 0.283 56.191 56.100 -0.321 0.000 1.060 140 R CB 0.378 30.454 30.300 -0.373 0.000 1.015 140 R HN 0.211 nan 8.270 nan 0.000 0.498 141 H N 0.228 119.320 119.070 0.036 0.000 2.716 141 H HA 0.116 4.672 4.556 -0.001 0.000 0.230 141 H C -0.743 174.607 175.328 0.037 0.000 1.401 141 H CA -0.639 55.445 56.048 0.059 0.000 1.168 141 H CB 0.403 30.225 29.762 0.099 0.000 1.935 141 H HN 0.040 nan 8.280 nan 0.000 0.538 142 E N 0.561 120.797 120.200 0.060 0.000 2.417 142 E HA 0.218 4.568 4.350 -0.001 0.000 0.261 142 E C 1.208 177.841 176.600 0.056 0.000 1.000 142 E CA 1.057 57.481 56.400 0.040 0.000 0.919 142 E CB 0.201 29.906 29.700 0.008 0.000 0.955 142 E HN 0.698 nan 8.360 nan 0.000 0.455 143 G N 3.557 112.386 108.800 0.047 0.000 2.198 143 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 143 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 143 G C -0.075 174.865 174.900 0.067 0.000 1.025 143 G CA 0.606 45.733 45.100 0.045 0.000 0.769 143 G HN 0.531 nan 8.290 nan 0.000 0.507 144 E N -1.179 119.079 120.200 0.095 0.000 2.423 144 E HA 0.671 5.020 4.350 -0.001 0.000 0.269 144 E C -0.707 175.951 176.600 0.096 0.000 0.948 144 E CA -0.782 55.681 56.400 0.106 0.000 0.802 144 E CB 1.601 31.402 29.700 0.168 0.000 1.339 144 E HN 0.086 nan 8.360 nan 0.000 0.445 145 T N 0.995 115.597 114.554 0.079 0.000 2.829 145 T HA 0.548 4.898 4.350 -0.001 0.000 0.280 145 T C -0.661 174.072 174.700 0.056 0.000 0.999 145 T CA -0.709 61.450 62.100 0.099 0.000 0.983 145 T CB 1.112 70.047 68.868 0.111 0.000 0.968 145 T HN 0.352 nan 8.240 nan 0.000 0.446 146 V N 1.207 121.177 119.914 0.094 0.000 3.159 146 V HA 0.896 5.015 4.120 -0.001 0.000 0.308 146 V C -1.486 174.699 176.094 0.152 0.000 1.190 146 V CA -1.279 61.057 62.300 0.059 0.000 1.037 146 V CB 1.967 33.789 31.823 -0.001 0.000 1.060 146 V HN 0.696 nan 8.190 nan 0.000 0.437 147 L N 2.522 123.820 121.223 0.127 0.000 2.329 147 L HA 0.770 5.110 4.340 -0.001 0.000 0.279 147 L C -0.776 176.204 176.870 0.184 0.000 1.014 147 L CA -0.369 54.563 54.840 0.153 0.000 0.814 147 L CB 1.312 43.408 42.059 0.062 0.000 1.257 147 L HN 0.722 nan 8.230 nan 0.000 0.424 148 I N 5.581 126.254 120.570 0.173 0.000 2.418 148 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 148 I C -0.992 175.192 176.117 0.111 0.000 1.008 148 I CA -0.847 60.551 61.300 0.164 0.000 1.104 148 I CB 1.941 40.025 38.000 0.141 0.000 1.264 148 I HN 0.246 nan 8.210 nan 0.000 0.438 149 V N 5.595 125.562 119.914 0.089 0.000 2.328 149 V HA 0.456 4.575 4.120 -0.001 0.000 0.278 149 V C 0.161 176.240 176.094 -0.025 0.000 1.021 149 V CA -0.084 62.237 62.300 0.036 0.000 0.838 149 V CB 1.339 33.184 31.823 0.037 0.000 0.999 149 V HN 0.871 nan 8.190 nan 0.000 0.447 150 T N 3.233 117.733 114.554 -0.089 0.000 2.551 150 T HA 0.547 4.897 4.350 -0.001 0.000 0.249 150 T C -0.816 173.624 174.700 -0.434 0.000 0.851 150 T CA -0.382 61.590 62.100 -0.213 0.000 1.149 150 T CB 1.291 70.154 68.868 -0.009 0.000 1.456 150 T HN 0.710 nan 8.240 nan 0.000 0.514 151 H N -1.191 117.947 119.070 0.113 0.000 2.737 151 H HA 0.401 4.956 4.556 -0.001 0.000 0.358 151 H C 1.414 176.778 175.328 0.060 0.000 1.187 151 H CA -0.184 55.916 56.048 0.087 0.000 1.221 151 H CB 1.106 31.001 29.762 0.221 0.000 1.799 151 H HN 0.824 nan 8.280 nan 0.000 0.568 152 G N 0.230 109.146 108.800 0.193 0.000 2.631 152 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 152 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 152 G C 1.486 176.506 174.900 0.201 0.000 1.214 152 G CA 1.672 46.879 45.100 0.177 0.000 0.785 152 G HN 0.381 nan 8.290 nan 0.000 0.596 153 V N 0.344 120.425 119.914 0.280 0.000 2.295 153 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 153 V C 3.072 179.205 176.094 0.065 0.000 1.049 153 V CA 1.584 63.996 62.300 0.186 0.000 1.024 153 V CB -0.578 31.425 31.823 0.300 0.000 0.648 153 V HN 0.258 nan 8.190 nan 0.000 0.447 154 V N -0.335 119.654 119.914 0.126 0.000 2.287 154 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 154 V C 2.413 178.498 176.094 -0.014 0.000 1.053 154 V CA 2.139 64.481 62.300 0.070 0.000 1.027 154 V CB -0.663 31.241 31.823 0.135 0.000 0.646 154 V HN 0.477 nan 8.190 nan 0.000 0.447 155 L N -0.094 121.134 121.223 0.008 0.000 2.012 155 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 155 L C 2.429 179.244 176.870 -0.093 0.000 1.073 155 L CA 1.979 56.802 54.840 -0.028 0.000 0.748 155 L CB -0.806 41.251 42.059 -0.003 0.000 0.891 155 L HN 0.158 nan 8.230 nan 0.000 0.431 156 K N -0.670 119.657 120.400 -0.122 0.000 2.057 156 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 156 K C 2.112 178.534 176.600 -0.296 0.000 1.050 156 K CA 1.739 57.887 56.287 -0.230 0.000 0.935 156 K CB -0.856 31.406 32.500 -0.397 0.000 0.715 156 K HN 0.653 nan 8.250 nan 0.000 0.439 157 T N -0.376 114.012 114.554 -0.276 0.000 2.867 157 T HA -0.043 4.307 4.350 -0.001 0.000 0.268 157 T C 2.205 176.706 174.700 -0.332 0.000 1.057 157 T CA 0.734 62.667 62.100 -0.278 0.000 1.136 157 T CB -0.342 68.420 68.868 -0.177 0.000 0.874 157 T HN 0.036 nan 8.240 nan 0.000 0.466 158 L N -0.243 120.769 121.223 -0.351 0.000 1.994 158 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 158 L C 3.045 179.461 176.870 -0.757 0.000 1.071 158 L CA 1.245 55.716 54.840 -0.615 0.000 0.745 158 L CB -0.571 41.223 42.059 -0.442 0.000 0.892 158 L HN 0.207 nan 8.230 nan 0.000 0.431 159 M N -0.359 119.024 119.600 -0.362 0.000 2.144 159 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 159 M C 2.493 178.677 176.300 -0.193 0.000 1.067 159 M CA 2.000 57.199 55.300 -0.169 0.000 1.095 159 M CB -1.514 31.049 32.600 -0.062 0.000 1.365 159 M HN 0.314 nan 8.290 nan 0.000 0.406 160 A N -0.083 122.584 122.820 -0.254 0.000 1.902 160 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 160 A C 2.449 179.908 177.584 -0.208 0.000 1.181 160 A CA 2.112 54.025 52.037 -0.208 0.000 0.623 160 A CB -0.893 17.964 19.000 -0.239 0.000 0.818 160 A HN 0.477 nan 8.150 nan 0.000 0.443 161 A N -0.831 121.784 122.820 -0.342 0.000 1.898 161 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 161 A C 1.881 179.374 177.584 -0.153 0.000 1.181 161 A CA 1.591 53.444 52.037 -0.307 0.000 0.620 161 A CB -0.724 17.996 19.000 -0.467 0.000 0.819 161 A HN 0.443 nan 8.150 nan 0.000 0.442 162 F N 0.118 119.989 119.950 -0.131 0.000 2.186 162 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 162 F C 2.073 177.852 175.800 -0.036 0.000 1.090 162 F CA 1.248 59.198 58.000 -0.084 0.000 1.307 162 F CB -0.565 38.392 39.000 -0.072 0.000 1.019 162 F HN 0.144 nan 8.300 nan 0.000 0.489 163 K N -0.201 120.271 120.400 0.120 0.000 2.487 163 K HA -0.061 4.258 4.320 -0.001 0.000 0.192 163 K C 0.036 176.652 176.600 0.026 0.000 1.027 163 K CA 0.660 56.986 56.287 0.065 0.000 1.054 163 K CB -0.150 32.367 32.500 0.030 0.000 0.824 163 K HN 0.059 nan 8.250 nan 0.000 0.510 164 D N 0.840 121.246 120.400 0.011 0.000 2.800 164 D HA -0.126 4.514 4.640 -0.001 0.000 0.232 164 D C -1.138 175.147 176.300 -0.026 0.000 1.137 164 D CA 0.808 54.804 54.000 -0.007 0.000 0.718 164 D CB -0.973 39.835 40.800 0.012 0.000 1.084 164 D HN 0.055 nan 8.370 nan 0.000 0.432 165 T N 1.183 115.710 114.554 -0.046 0.000 2.845 165 T HA 0.540 4.889 4.350 -0.001 0.000 0.288 165 T C -2.198 172.468 174.700 -0.057 0.000 0.980 165 T CA -1.091 60.983 62.100 -0.044 0.000 1.071 165 T CB 1.668 70.505 68.868 -0.051 0.000 0.941 165 T HN -0.019 nan 8.240 nan 0.000 0.487 166 P HA 0.207 nan 4.420 nan 0.000 0.275 166 P C 0.669 177.894 177.300 -0.125 0.000 1.228 166 P CA -0.584 62.476 63.100 -0.068 0.000 0.786 166 P CB 0.509 32.180 31.700 -0.048 0.000 0.927 167 L N 2.020 123.146 121.223 -0.162 0.000 2.263 167 L HA -0.188 4.151 4.340 -0.001 0.000 0.216 167 L C 1.578 178.277 176.870 -0.285 0.000 1.111 167 L CA 1.770 56.474 54.840 -0.227 0.000 0.773 167 L CB -1.178 40.786 42.059 -0.159 0.000 0.906 167 L HN 0.451 nan 8.230 nan 0.000 0.439 168 D N -2.138 118.059 120.400 -0.339 0.000 2.310 168 D HA -0.181 4.459 4.640 -0.001 0.000 0.212 168 D C 1.049 177.050 176.300 -0.499 0.000 0.965 168 D CA 0.912 54.623 54.000 -0.483 0.000 0.879 168 D CB -0.342 39.862 40.800 -0.994 0.000 0.921 168 D HN 0.454 nan 8.370 nan 0.000 0.510 169 H N 0.033 118.991 119.070 -0.187 0.000 2.469 169 H HA 0.170 4.725 4.556 -0.001 0.000 0.286 169 H C 1.657 176.872 175.328 -0.189 0.000 1.106 169 H CA -0.418 55.551 56.048 -0.132 0.000 1.055 169 H CB 0.630 30.332 29.762 -0.100 0.000 1.618 169 H HN 0.070 nan 8.280 nan 0.000 0.559 170 L N -0.091 120.958 121.223 -0.289 0.000 1.990 170 L HA -0.118 4.221 4.340 -0.001 0.000 0.213 170 L C 1.327 177.910 176.870 -0.478 0.000 1.072 170 L CA 1.858 56.377 54.840 -0.536 0.000 0.755 170 L CB -0.448 41.007 42.059 -1.007 0.000 0.889 170 L HN 0.218 nan 8.230 nan 0.000 0.432 171 W N 0.404 121.622 121.300 -0.136 0.000 3.391 171 W HA 0.173 4.832 4.660 -0.001 0.000 0.275 171 W C 1.075 177.614 176.519 0.034 0.000 1.318 171 W CA -0.546 56.777 57.345 -0.037 0.000 1.665 171 W CB -0.510 28.953 29.460 0.005 0.000 1.078 171 W HN 0.016 nan 8.180 nan 0.000 0.732 172 S N 0.987 116.792 115.700 0.176 0.000 2.585 172 S HA 0.145 4.614 4.470 -0.001 0.000 0.273 172 S C -1.759 172.925 174.600 0.141 0.000 1.339 172 S CA -1.155 57.135 58.200 0.150 0.000 1.028 172 S CB 0.414 63.667 63.200 0.089 0.000 0.906 172 S HN -0.201 nan 8.310 nan 0.000 0.528 173 P HA 0.188 nan 4.420 nan 0.000 0.271 173 P C -2.293 175.069 177.300 0.104 0.000 1.238 173 P CA -0.917 62.267 63.100 0.141 0.000 0.794 173 P CB -0.309 31.465 31.700 0.123 0.000 0.959 174 P HA 0.106 nan 4.420 nan 0.000 0.276 174 P C -1.028 176.395 177.300 0.205 0.000 1.244 174 P CA -0.256 62.943 63.100 0.165 0.000 0.801 174 P CB 0.428 32.219 31.700 0.151 0.000 1.006 175 Y N 2.155 122.527 120.300 0.122 0.000 2.497 175 Y HA 0.144 4.693 4.550 -0.001 0.000 0.334 175 Y C 0.358 176.318 175.900 0.099 0.000 1.199 175 Y CA 0.182 58.322 58.100 0.066 0.000 1.425 175 Y CB 0.486 38.907 38.460 -0.064 0.000 1.291 175 Y HN 0.168 nan 8.280 nan 0.000 0.562 176 M N 7.837 127.115 119.600 -0.536 0.000 2.103 176 M HA 0.156 4.635 4.480 -0.001 0.000 0.350 176 M C -1.290 174.763 176.300 -0.412 0.000 1.100 176 M CA -0.592 54.544 55.300 -0.274 0.000 1.042 176 M CB -0.671 31.834 32.600 -0.159 0.000 1.368 176 M HN 0.585 nan 8.290 nan 0.000 0.404 177 Y N 0.546 120.770 120.300 -0.127 0.000 2.426 177 Y HA 0.365 4.914 4.550 -0.001 0.000 0.344 177 Y C 1.680 177.582 175.900 0.004 0.000 1.256 177 Y CA 0.362 58.475 58.100 0.021 0.000 1.451 177 Y CB 0.328 38.871 38.460 0.140 0.000 1.342 177 Y HN 0.736 nan 8.280 nan 0.000 0.600 178 G N 0.141 109.059 108.800 0.196 0.000 2.432 178 G HA2 0.335 4.295 3.960 -0.001 0.000 0.239 178 G HA3 0.335 4.295 3.960 -0.001 0.000 0.239 178 G C 0.544 175.539 174.900 0.158 0.000 1.291 178 G CA 0.173 45.342 45.100 0.115 0.000 0.863 178 G HN 1.305 nan 8.290 nan 0.000 0.560 179 T N -1.715 112.920 114.554 0.135 0.000 6.387 179 T HA -0.311 4.039 4.350 -0.001 0.000 0.290 179 T C 0.852 175.719 174.700 0.278 0.000 1.901 179 T CA 1.301 63.518 62.100 0.194 0.000 3.035 179 T CB -2.709 66.294 68.868 0.225 0.000 1.917 179 T HN 2.031 nan 8.240 nan 0.000 1.121 180 S N -0.608 115.222 115.700 0.218 0.000 2.593 180 S HA 0.608 5.077 4.470 -0.001 0.000 0.269 180 S C 0.269 174.998 174.600 0.216 0.000 1.334 180 S CA -0.467 57.875 58.200 0.236 0.000 1.015 180 S CB 1.806 65.129 63.200 0.206 0.000 0.912 180 S HN 0.795 nan 8.310 nan 0.000 0.541 181 V N 1.909 121.956 119.914 0.222 0.000 2.370 181 V HA 0.619 4.738 4.120 -0.001 0.000 0.283 181 V C 0.398 176.546 176.094 0.090 0.000 1.023 181 V CA -0.343 62.050 62.300 0.155 0.000 0.857 181 V CB 1.194 33.109 31.823 0.153 0.000 0.985 181 V HN 1.094 nan 8.190 nan 0.000 0.443 182 T N 6.414 120.997 114.554 0.049 0.000 2.848 182 T HA 0.715 5.065 4.350 -0.001 0.000 0.285 182 T C -0.916 173.721 174.700 -0.104 0.000 0.995 182 T CA -0.427 61.675 62.100 0.004 0.000 0.970 182 T CB 0.865 69.762 68.868 0.048 0.000 0.976 182 T HN 0.407 nan 8.240 nan 0.000 0.441 183 I N 5.044 125.512 120.570 -0.170 0.000 2.389 183 I HA 0.463 4.633 4.170 -0.001 0.000 0.288 183 I C -0.961 175.049 176.117 -0.177 0.000 0.999 183 I CA -1.046 60.065 61.300 -0.317 0.000 1.129 183 I CB 1.779 39.505 38.000 -0.457 0.000 1.288 183 I HN 0.522 nan 8.210 nan 0.000 0.444 184 I N 5.980 126.453 120.570 -0.161 0.000 2.378 184 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 184 I C 0.087 176.142 176.117 -0.103 0.000 0.992 184 I CA -0.382 60.834 61.300 -0.141 0.000 1.154 184 I CB 1.379 39.234 38.000 -0.241 0.000 1.315 184 I HN 0.398 nan 8.210 nan 0.000 0.448 185 E N 5.427 125.591 120.200 -0.060 0.000 2.174 185 E HA 0.413 4.763 4.350 -0.001 0.000 0.282 185 E C -1.063 175.512 176.600 -0.042 0.000 0.992 185 E CA -0.470 55.915 56.400 -0.024 0.000 0.803 185 E CB 2.139 31.845 29.700 0.010 0.000 1.090 185 E HN 0.211 nan 8.360 nan 0.000 0.396 186 V N 3.712 123.565 119.914 -0.103 0.000 2.294 186 V HA 0.200 4.320 4.120 -0.001 0.000 0.272 186 V C -0.195 175.809 176.094 -0.150 0.000 1.027 186 V CA -0.745 61.400 62.300 -0.259 0.000 0.823 186 V CB 1.208 32.828 31.823 -0.339 0.000 1.030 186 V HN 0.520 nan 8.190 nan 0.000 0.457 187 D N 3.453 123.798 120.400 -0.090 0.000 2.498 187 D HA 0.588 5.227 4.640 -0.001 0.000 0.247 187 D C 0.940 177.201 176.300 -0.066 0.000 1.070 187 D CA 0.463 54.444 54.000 -0.031 0.000 0.842 187 D CB 1.827 42.657 40.800 0.050 0.000 1.361 187 D HN 0.774 nan 8.370 nan 0.000 0.484 188 G N 2.416 111.176 108.800 -0.066 0.000 2.379 188 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.297 188 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.297 188 G C 1.121 175.951 174.900 -0.117 0.000 1.004 188 G CA 0.741 45.800 45.100 -0.067 0.000 0.921 188 G HN 1.661 nan 8.290 nan 0.000 0.511 189 G N -2.183 106.503 108.800 -0.191 0.000 2.184 189 G HA2 0.030 3.989 3.960 -0.001 0.000 0.264 189 G HA3 0.030 3.989 3.960 -0.001 0.000 0.264 189 G C 0.716 175.361 174.900 -0.425 0.000 0.975 189 G CA 1.538 46.479 45.100 -0.266 0.000 0.642 189 G HN 2.530 nan 8.290 nan 0.000 0.536 190 T N -1.457 112.831 114.554 -0.444 0.000 2.895 190 T HA 0.710 5.059 4.350 -0.001 0.000 0.283 190 T C -0.239 173.953 174.700 -0.848 0.000 1.014 190 T CA -0.911 60.873 62.100 -0.527 0.000 1.037 190 T CB 1.711 70.363 68.868 -0.360 0.000 1.006 190 T HN 0.330 nan 8.240 nan 0.000 0.468 191 F N 2.403 122.088 119.950 -0.443 0.000 2.391 191 F HA 0.352 4.878 4.527 -0.001 0.000 0.359 191 F C 1.022 176.488 175.800 -0.557 0.000 1.122 191 F CA -0.762 56.924 58.000 -0.522 0.000 1.120 191 F CB 0.733 39.361 39.000 -0.620 0.000 1.142 191 F HN 0.517 nan 8.300 nan 0.000 0.483 192 H N 3.057 122.072 119.070 -0.092 0.000 2.511 192 H HA 0.300 4.855 4.556 -0.001 0.000 0.328 192 H C -0.573 174.707 175.328 -0.080 0.000 1.044 192 H CA -0.696 55.314 56.048 -0.064 0.000 1.212 192 H CB 1.973 31.693 29.762 -0.070 0.000 1.428 192 H HN 0.286 nan 8.280 nan 0.000 0.483 193 V N 3.610 123.562 119.914 0.064 0.000 2.387 193 V HA 0.042 4.162 4.120 -0.001 0.000 0.260 193 V C 1.279 177.390 176.094 0.029 0.000 1.054 193 V CA 0.256 62.575 62.300 0.032 0.000 0.967 193 V CB 0.329 32.194 31.823 0.069 0.000 1.036 193 V HN 0.948 nan 8.190 nan 0.000 0.481 194 A N 5.389 128.206 122.820 -0.006 0.000 1.903 194 A HA 0.303 4.622 4.320 -0.001 0.000 0.213 194 A C 0.745 178.317 177.584 -0.021 0.000 1.185 194 A CA 0.716 52.740 52.037 -0.021 0.000 0.628 194 A CB 0.334 19.303 19.000 -0.052 0.000 0.830 194 A HN 0.573 nan 8.150 nan 0.000 0.446 195 V N -0.200 119.695 119.914 -0.031 0.000 2.808 195 V HA 0.444 4.564 4.120 -0.001 0.000 0.308 195 V C -0.989 175.109 176.094 0.006 0.000 1.099 195 V CA -0.733 61.560 62.300 -0.013 0.000 0.920 195 V CB 1.899 33.703 31.823 -0.030 0.000 1.014 195 V HN 0.489 nan 8.190 nan 0.000 0.425 196 E N 2.432 122.653 120.200 0.034 0.000 2.224 196 E HA 0.545 4.895 4.350 -0.001 0.000 0.265 196 E C 0.795 177.441 176.600 0.076 0.000 0.878 196 E CA 0.136 56.569 56.400 0.055 0.000 0.759 196 E CB 1.657 31.394 29.700 0.061 0.000 1.164 196 E HN 1.156 nan 8.360 nan 0.000 0.414 197 G N 4.213 113.067 108.800 0.090 0.000 2.269 197 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.277 197 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.277 197 G C 0.091 175.068 174.900 0.128 0.000 1.008 197 G CA 0.820 45.995 45.100 0.125 0.000 0.774 197 G HN 0.715 nan 8.290 nan 0.000 0.511 198 D N -0.344 120.120 120.400 0.107 0.000 2.531 198 D HA 0.280 4.920 4.640 -0.001 0.000 0.239 198 D C 1.281 177.654 176.300 0.122 0.000 1.144 198 D CA 0.906 54.967 54.000 0.101 0.000 0.869 198 D CB 0.844 41.705 40.800 0.102 0.000 1.160 198 D HN 0.785 nan 8.370 nan 0.000 0.484 199 V N 1.209 121.138 119.914 0.025 0.000 2.854 199 V HA 0.255 4.374 4.120 -0.001 0.000 0.366 199 V C 1.149 177.133 176.094 -0.183 0.000 1.322 199 V CA -0.287 61.945 62.300 -0.113 0.000 1.243 199 V CB -0.096 31.566 31.823 -0.269 0.000 1.337 199 V HN 0.400 nan 8.190 nan 0.000 0.585 200 S N 2.263 117.957 115.700 -0.009 0.000 2.500 200 S HA -0.215 4.255 4.470 -0.001 0.000 0.210 200 S C 1.927 176.474 174.600 -0.090 0.000 1.101 200 S CA 1.910 60.114 58.200 0.005 0.000 1.272 200 S CB -0.801 62.467 63.200 0.113 0.000 1.071 200 S HN 0.979 nan 8.310 nan 0.000 0.397 201 H N 2.198 121.272 119.070 0.007 0.000 2.427 201 H HA -0.222 4.333 4.556 -0.001 0.000 0.284 201 H C 1.873 177.206 175.328 0.008 0.000 1.132 201 H CA 2.115 58.170 56.048 0.011 0.000 1.149 201 H CB -1.359 28.416 29.762 0.021 0.000 1.349 201 H HN 0.485 nan 8.280 nan 0.000 0.482 202 I N 0.877 121.058 120.570 -0.648 0.000 2.353 202 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 202 I C 1.491 177.503 176.117 -0.175 0.000 1.119 202 I CA 0.686 61.770 61.300 -0.360 0.000 1.417 202 I CB -0.389 37.370 38.000 -0.402 0.000 1.078 202 I HN 0.121 nan 8.210 nan 0.000 0.421 203 E N 0.000 120.094 120.200 -0.176 0.000 2.725 203 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 203 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 203 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440