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 3m9i_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASFWRAIFAE FFATLFYVFF GLGASLRWAP GPLHVLQVAL AFGLALATLV DATA SEQUENCE QAVGHISGAH VNPAVTFAFL VGSQMSLLRA ICYVVAQLLG AVAGAAVLYS DATA SEQUENCE VTPPAVRGNL ALNTLHPGVS VGQATIVEIF LTLQFVLCIF ATYDERRNGR DATA SEQUENCE LGSVALAVGF SLTLGHLFGM YYTGAGMNPA RSFAPAILTR NFTNHWVYWV DATA SEQUENCE GPVIGAGLGS LLYDFLLFPR 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.706 177.584 0.204 0.000 1.274 7 A CA 0.000 52.178 52.037 0.235 0.000 0.836 7 A CB 0.000 19.205 19.000 0.342 0.000 0.831 8 S N -0.710 115.085 115.700 0.159 0.000 2.603 8 S HA 0.047 4.521 4.470 0.007 0.000 0.229 8 S C 1.050 175.749 174.600 0.164 0.000 0.972 8 S CA 1.724 59.999 58.200 0.126 0.000 0.935 8 S CB -0.744 62.511 63.200 0.091 0.000 0.769 8 S HN 1.038 nan 8.310 nan 0.000 0.536 9 F N -0.016 119.938 119.950 0.007 0.000 2.315 9 F HA 0.302 4.833 4.527 0.007 0.000 0.284 9 F C 1.191 176.898 175.800 -0.154 0.000 1.049 9 F CA 0.250 58.183 58.000 -0.112 0.000 1.323 9 F CB -0.635 38.223 39.000 -0.237 0.000 1.113 9 F HN 0.272 nan 8.300 nan 0.000 0.544 10 W N 0.911 122.159 121.300 -0.086 0.000 2.519 10 W HA 0.043 4.707 4.660 0.006 0.000 0.266 10 W C 2.554 179.031 176.519 -0.069 0.000 1.253 10 W CA 0.873 58.108 57.345 -0.184 0.000 1.274 10 W CB -0.254 29.186 29.460 -0.033 0.000 1.114 10 W HN -0.053 nan 8.180 nan 0.000 0.596 11 R N 0.394 120.985 120.500 0.152 0.000 2.119 11 R HA -0.015 4.329 4.340 0.007 0.000 0.222 11 R C 2.176 178.545 176.300 0.116 0.000 1.088 11 R CA 1.405 57.584 56.100 0.132 0.000 0.984 11 R CB -0.310 30.039 30.300 0.082 0.000 0.884 11 R HN 0.077 nan 8.270 nan 0.000 0.447 12 A N 0.667 123.480 122.820 -0.013 0.000 1.898 12 A HA -0.011 4.314 4.320 0.007 0.000 0.214 12 A C 1.887 179.294 177.584 -0.294 0.000 1.183 12 A CA 0.667 52.643 52.037 -0.102 0.000 0.622 12 A CB -0.142 18.842 19.000 -0.027 0.000 0.824 12 A HN 0.205 nan 8.150 nan 0.000 0.444 13 I N -0.932 119.394 120.570 -0.408 0.000 2.353 13 I HA -0.146 4.029 4.170 0.007 0.000 0.248 13 I C 2.294 178.336 176.117 -0.126 0.000 1.119 13 I CA 1.048 62.085 61.300 -0.438 0.000 1.417 13 I CB -1.446 36.163 38.000 -0.652 0.000 1.078 13 I HN 0.485 nan 8.210 nan 0.000 0.421 14 F N 2.433 122.342 119.950 -0.068 0.000 2.075 14 F HA -0.183 4.349 4.527 0.008 0.000 0.297 14 F C 2.537 178.387 175.800 0.084 0.000 1.113 14 F CA 1.816 59.843 58.000 0.045 0.000 1.218 14 F CB -0.446 38.557 39.000 0.005 0.000 0.984 14 F HN 0.013 nan 8.300 nan 0.000 0.472 15 A N 0.487 123.231 122.820 -0.126 0.000 1.892 15 A HA -0.231 4.093 4.320 0.007 0.000 0.218 15 A C 2.145 179.582 177.584 -0.244 0.000 1.188 15 A CA 2.006 53.925 52.037 -0.197 0.000 0.631 15 A CB -0.940 18.048 19.000 -0.019 0.000 0.822 15 A HN 0.522 nan 8.150 nan 0.000 0.447 16 E N -1.116 118.913 120.200 -0.285 0.000 2.110 16 E HA -0.174 4.180 4.350 0.007 0.000 0.193 16 E C 1.729 178.232 176.600 -0.162 0.000 0.988 16 E CA 1.212 57.437 56.400 -0.292 0.000 0.804 16 E CB -0.448 28.918 29.700 -0.557 0.000 0.745 16 E HN 0.766 nan 8.360 nan 0.000 0.458 17 F N -0.038 119.750 119.950 -0.271 0.000 2.113 17 F HA -0.124 4.407 4.527 0.006 0.000 0.297 17 F C 2.121 177.760 175.800 -0.268 0.000 1.103 17 F CA 1.143 59.023 58.000 -0.199 0.000 1.248 17 F CB -0.388 38.533 39.000 -0.132 0.000 0.999 17 F HN -0.096 nan 8.300 nan 0.000 0.475 18 F N 0.283 119.887 119.950 -0.576 0.000 2.206 18 F HA -0.008 4.524 4.527 0.008 0.000 0.298 18 F C 2.488 177.867 175.800 -0.703 0.000 1.090 18 F CA 1.050 58.566 58.000 -0.807 0.000 1.323 18 F CB -0.531 37.956 39.000 -0.855 0.000 1.028 18 F HN 0.078 nan 8.300 nan 0.000 0.492 19 A N -0.907 121.789 122.820 -0.208 0.000 1.968 19 A HA -0.110 4.214 4.320 0.007 0.000 0.217 19 A C 2.081 179.675 177.584 0.016 0.000 1.169 19 A CA 1.969 53.996 52.037 -0.017 0.000 0.638 19 A CB -1.046 17.972 19.000 0.030 0.000 0.812 19 A HN 0.325 nan 8.150 nan 0.000 0.446 20 T N 0.069 114.557 114.554 -0.110 0.000 2.896 20 T HA -0.017 4.337 4.350 0.007 0.000 0.263 20 T C 1.856 176.533 174.700 -0.039 0.000 1.050 20 T CA 1.000 63.084 62.100 -0.026 0.000 1.140 20 T CB -0.339 68.486 68.868 -0.072 0.000 0.877 20 T HN 0.393 nan 8.240 nan 0.000 0.457 21 L N 0.246 121.251 121.223 -0.362 0.000 1.989 21 L HA -0.105 4.239 4.340 0.007 0.000 0.211 21 L C 2.188 179.038 176.870 -0.034 0.000 1.071 21 L CA 1.816 56.396 54.840 -0.433 0.000 0.749 21 L CB -0.408 41.044 42.059 -1.011 0.000 0.890 21 L HN 0.275 nan 8.230 nan 0.000 0.431 22 F N -1.722 118.222 119.950 -0.010 0.000 2.171 22 F HA -0.298 4.233 4.527 0.007 0.000 0.300 22 F C 2.437 178.498 175.800 0.434 0.000 1.090 22 F CA 0.944 59.113 58.000 0.281 0.000 1.293 22 F CB -0.368 38.815 39.000 0.306 0.000 1.013 22 F HN 0.202 nan 8.300 nan 0.000 0.486 23 Y N 0.589 121.099 120.300 0.350 0.000 2.224 23 Y HA -0.209 4.345 4.550 0.007 0.000 0.289 23 Y C 2.120 178.125 175.900 0.175 0.000 1.146 23 Y CA 1.333 59.576 58.100 0.238 0.000 1.182 23 Y CB -0.418 38.151 38.460 0.181 0.000 0.983 23 Y HN -0.185 nan 8.280 nan 0.000 0.524 24 V N -0.415 119.657 119.914 0.264 0.000 2.649 24 V HA -0.176 3.948 4.120 0.007 0.000 0.248 24 V C 1.990 178.096 176.094 0.020 0.000 1.054 24 V CA 1.460 63.837 62.300 0.129 0.000 1.073 24 V CB -0.845 31.083 31.823 0.174 0.000 0.699 24 V HN 0.467 nan 8.190 nan 0.000 0.463 25 F N 0.785 120.693 119.950 -0.069 0.000 2.051 25 F HA -0.154 4.377 4.527 0.007 0.000 0.296 25 F C 2.026 177.622 175.800 -0.340 0.000 1.122 25 F CA 1.806 59.679 58.000 -0.212 0.000 1.201 25 F CB -0.422 38.422 39.000 -0.261 0.000 0.978 25 F HN 0.121 nan 8.300 nan 0.000 0.472 26 F N 0.595 120.500 119.950 -0.075 0.000 2.060 26 F HA 0.034 4.565 4.527 0.008 0.000 0.295 26 F C 2.771 178.253 175.800 -0.529 0.000 1.120 26 F CA 1.610 59.443 58.000 -0.279 0.000 1.205 26 F CB -1.462 37.452 39.000 -0.143 0.000 0.986 26 F HN 0.050 nan 8.300 nan 0.000 0.470 27 G N 0.171 108.606 108.800 -0.609 0.000 2.514 27 G HA2 -0.265 3.700 3.960 0.007 0.000 0.217 27 G HA3 -0.265 3.700 3.960 0.007 0.000 0.217 27 G C 1.637 175.887 174.900 -1.085 0.000 1.198 27 G CA 1.089 45.261 45.100 -1.548 0.000 0.780 27 G HN 0.195 nan 8.290 nan 0.000 0.565 28 L N 1.530 122.427 121.223 -0.542 0.000 2.046 28 L HA 0.098 4.442 4.340 0.007 0.000 0.208 28 L C 3.106 179.824 176.870 -0.253 0.000 1.077 28 L CA 1.852 56.567 54.840 -0.209 0.000 0.747 28 L CB -0.959 41.046 42.059 -0.090 0.000 0.896 28 L HN 0.263 nan 8.230 nan 0.000 0.432 29 G N -1.166 107.406 108.800 -0.379 0.000 2.476 29 G HA2 -0.328 3.636 3.960 0.007 0.000 0.218 29 G HA3 -0.328 3.636 3.960 0.007 0.000 0.218 29 G C 1.660 176.437 174.900 -0.204 0.000 1.164 29 G CA 0.933 45.798 45.100 -0.392 0.000 0.768 29 G HN 0.537 nan 8.290 nan 0.000 0.560 30 A N 0.446 123.128 122.820 -0.231 0.000 1.972 30 A HA 0.082 4.407 4.320 0.007 0.000 0.219 30 A C 2.530 180.086 177.584 -0.046 0.000 1.169 30 A CA 2.044 54.003 52.037 -0.130 0.000 0.635 30 A CB -0.346 18.544 19.000 -0.182 0.000 0.810 30 A HN 0.308 nan 8.150 nan 0.000 0.446 31 S N -0.381 115.283 115.700 -0.059 0.000 2.607 31 S HA 0.108 4.582 4.470 0.007 0.000 0.224 31 S C 0.407 174.987 174.600 -0.032 0.000 0.969 31 S CA 0.007 58.216 58.200 0.015 0.000 0.927 31 S CB -0.174 63.084 63.200 0.098 0.000 0.772 31 S HN 0.286 nan 8.310 nan 0.000 0.533 32 L N 3.289 124.491 121.223 -0.034 0.000 2.803 32 L HA 0.167 4.512 4.340 0.007 0.000 0.241 32 L C 0.434 177.268 176.870 -0.060 0.000 1.404 32 L CA 0.036 54.819 54.840 -0.095 0.000 1.211 32 L CB -1.131 40.849 42.059 -0.131 0.000 1.585 32 L HN 0.086 nan 8.230 nan 0.000 0.430 33 R N -0.125 120.342 120.500 -0.056 0.000 4.591 33 R HA -0.249 4.096 4.340 0.007 0.000 0.174 33 R C 0.379 176.677 176.300 -0.003 0.000 0.321 33 R CA 0.479 56.554 56.100 -0.041 0.000 0.916 33 R CB -0.560 29.626 30.300 -0.189 0.000 0.952 33 R HN 0.454 nan 8.270 nan 0.000 0.264 34 W N 1.791 123.027 121.300 -0.107 0.000 2.417 34 W HA 0.010 4.675 4.660 0.009 0.000 0.322 34 W C 1.499 177.973 176.519 -0.074 0.000 1.166 34 W CA 1.592 58.883 57.345 -0.090 0.000 1.296 34 W CB -0.130 29.282 29.460 -0.081 0.000 1.198 34 W HN 0.591 nan 8.180 nan 0.000 0.457 35 A N 0.136 123.092 122.820 0.227 0.000 2.992 35 A HA 0.307 4.631 4.320 0.007 0.000 0.263 35 A C -1.114 176.513 177.584 0.070 0.000 0.928 35 A CA -0.624 51.476 52.037 0.105 0.000 1.061 35 A CB -0.921 18.136 19.000 0.095 0.000 1.173 35 A HN 0.163 nan 8.150 nan 0.000 0.482 36 P HA 0.258 nan 4.420 nan 0.000 0.206 36 P C 1.130 178.473 177.300 0.071 0.000 1.209 36 P CA 1.816 64.955 63.100 0.065 0.000 0.923 36 P CB 0.025 31.759 31.700 0.057 0.000 0.761 37 G N 0.206 109.051 108.800 0.075 0.000 2.545 37 G HA2 -0.047 3.917 3.960 0.007 0.000 0.211 37 G HA3 -0.047 3.917 3.960 0.007 0.000 0.211 37 G C -2.701 172.290 174.900 0.150 0.000 1.167 37 G CA -0.107 45.044 45.100 0.085 0.000 1.151 37 G HN 0.610 nan 8.290 nan 0.000 0.581 38 P HA 0.605 nan 4.420 nan 0.000 0.282 38 P C 0.927 178.283 177.300 0.092 0.000 1.259 38 P CA -0.077 63.095 63.100 0.120 0.000 0.826 38 P CB 1.140 32.885 31.700 0.075 0.000 1.064 39 L N -0.674 120.573 121.223 0.039 0.000 4.137 39 L HA -0.308 4.036 4.340 0.007 0.000 0.421 39 L C 1.649 178.480 176.870 -0.066 0.000 1.162 39 L CA 1.014 55.846 54.840 -0.013 0.000 0.978 39 L CB -2.287 39.792 42.059 0.034 0.000 1.957 39 L HN 0.697 nan 8.230 nan 0.000 0.978 40 H N -2.996 116.093 119.070 0.033 0.000 2.518 40 H HA -0.058 4.502 4.556 0.007 0.000 0.294 40 H C 1.697 177.028 175.328 0.005 0.000 1.083 40 H CA 1.302 57.360 56.048 0.017 0.000 1.264 40 H CB -0.445 29.322 29.762 0.009 0.000 1.370 40 H HN 0.272 nan 8.280 nan 0.000 0.560 41 V N 0.820 120.463 119.914 -0.452 0.000 2.490 41 V HA -0.236 3.888 4.120 0.007 0.000 0.250 41 V C 2.626 178.700 176.094 -0.033 0.000 1.061 41 V CA 1.742 63.872 62.300 -0.283 0.000 1.064 41 V CB -0.610 30.932 31.823 -0.469 0.000 0.670 41 V HN 0.512 nan 8.190 nan 0.000 0.461 42 L N -0.449 120.771 121.223 -0.005 0.000 1.994 42 L HA -0.260 4.084 4.340 0.007 0.000 0.208 42 L C 2.651 179.558 176.870 0.062 0.000 1.071 42 L CA 2.242 57.110 54.840 0.046 0.000 0.745 42 L CB -0.307 41.777 42.059 0.043 0.000 0.892 42 L HN 0.440 nan 8.230 nan 0.000 0.431 43 Q N -0.608 119.228 119.800 0.061 0.000 1.993 43 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 43 Q C 2.136 178.174 176.000 0.062 0.000 0.984 43 Q CA 2.565 58.402 55.803 0.057 0.000 0.837 43 Q CB -0.099 28.674 28.738 0.058 0.000 0.902 43 Q HN 0.396 nan 8.270 nan 0.000 0.423 44 V N 1.400 121.376 119.914 0.103 0.000 2.324 44 V HA -0.327 3.797 4.120 0.007 0.000 0.250 44 V C 2.458 178.645 176.094 0.155 0.000 1.060 44 V CA 1.939 64.320 62.300 0.134 0.000 1.042 44 V CB -1.266 30.703 31.823 0.244 0.000 0.650 44 V HN 0.563 nan 8.190 nan 0.000 0.450 45 A N -0.297 122.612 122.820 0.148 0.000 1.883 45 A HA -0.191 4.134 4.320 0.007 0.000 0.217 45 A C 2.218 179.854 177.584 0.086 0.000 1.186 45 A CA 2.007 54.118 52.037 0.123 0.000 0.624 45 A CB -0.615 18.490 19.000 0.174 0.000 0.822 45 A HN 0.503 nan 8.150 nan 0.000 0.444 46 L N -0.817 120.462 121.223 0.092 0.000 2.131 46 L HA -0.199 4.146 4.340 0.007 0.000 0.210 46 L C 3.052 179.935 176.870 0.021 0.000 1.092 46 L CA 0.840 55.733 54.840 0.089 0.000 0.759 46 L CB -0.578 41.533 42.059 0.086 0.000 0.903 46 L HN 0.479 nan 8.230 nan 0.000 0.435 47 A N 0.356 123.163 122.820 -0.022 0.000 1.829 47 A HA -0.242 4.082 4.320 0.007 0.000 0.216 47 A C 2.040 179.510 177.584 -0.189 0.000 1.207 47 A CA 1.707 53.666 52.037 -0.129 0.000 0.622 47 A CB -1.139 17.742 19.000 -0.198 0.000 0.846 47 A HN 0.254 nan 8.150 nan 0.000 0.447 48 F N 0.404 120.201 119.950 -0.255 0.000 2.087 48 F HA -0.185 4.346 4.527 0.007 0.000 0.299 48 F C 2.715 178.416 175.800 -0.165 0.000 1.100 48 F CA 1.531 59.319 58.000 -0.353 0.000 1.226 48 F CB -0.801 37.808 39.000 -0.651 0.000 0.983 48 F HN 0.328 nan 8.300 nan 0.000 0.479 49 G N -0.177 108.663 108.800 0.067 0.000 2.440 49 G HA2 -0.209 3.755 3.960 0.007 0.000 0.218 49 G HA3 -0.209 3.755 3.960 0.007 0.000 0.218 49 G C 1.607 176.514 174.900 0.012 0.000 1.154 49 G CA 0.942 46.092 45.100 0.083 0.000 0.767 49 G HN 0.342 nan 8.290 nan 0.000 0.552 50 L N 0.302 121.507 121.223 -0.030 0.000 2.341 50 L HA 0.179 4.523 4.340 0.007 0.000 0.214 50 L C 3.236 180.058 176.870 -0.081 0.000 1.115 50 L CA 0.534 55.325 54.840 -0.080 0.000 0.820 50 L CB -0.215 41.795 42.059 -0.081 0.000 0.944 50 L HN 0.299 nan 8.230 nan 0.000 0.452 51 A N 0.341 123.116 122.820 -0.074 0.000 1.930 51 A HA -0.189 4.135 4.320 0.007 0.000 0.217 51 A C 2.177 179.821 177.584 0.101 0.000 1.175 51 A CA 1.338 53.332 52.037 -0.071 0.000 0.627 51 A CB -0.415 18.505 19.000 -0.134 0.000 0.815 51 A HN 0.291 nan 8.150 nan 0.000 0.443 52 L N -0.269 121.074 121.223 0.199 0.000 2.023 52 L HA 0.038 4.383 4.340 0.007 0.000 0.205 52 L C 2.741 179.699 176.870 0.146 0.000 1.073 52 L CA 2.134 57.139 54.840 0.276 0.000 0.745 52 L CB -0.984 41.280 42.059 0.343 0.000 0.900 52 L HN 0.330 nan 8.230 nan 0.000 0.435 53 A N -1.562 121.294 122.820 0.060 0.000 1.917 53 A HA -0.262 4.062 4.320 0.007 0.000 0.219 53 A C 2.290 179.868 177.584 -0.010 0.000 1.182 53 A CA 2.592 54.623 52.037 -0.009 0.000 0.633 53 A CB -1.299 17.625 19.000 -0.128 0.000 0.819 53 A HN 0.531 nan 8.150 nan 0.000 0.448 54 T N -0.006 114.532 114.554 -0.026 0.000 2.701 54 T HA -0.074 4.281 4.350 0.007 0.000 0.263 54 T C 1.781 176.487 174.700 0.009 0.000 1.040 54 T CA 1.413 63.489 62.100 -0.040 0.000 1.147 54 T CB -0.303 68.500 68.868 -0.108 0.000 0.865 54 T HN 0.195 nan 8.240 nan 0.000 0.426 55 L N 1.131 122.389 121.223 0.059 0.000 2.012 55 L HA -0.046 4.299 4.340 0.007 0.000 0.210 55 L C 2.630 179.551 176.870 0.085 0.000 1.073 55 L CA 1.306 56.215 54.840 0.116 0.000 0.748 55 L CB -1.331 40.843 42.059 0.192 0.000 0.891 55 L HN 0.141 nan 8.230 nan 0.000 0.431 56 V N -0.858 119.106 119.914 0.084 0.000 2.594 56 V HA -0.248 3.876 4.120 0.007 0.000 0.253 56 V C 2.495 178.568 176.094 -0.035 0.000 1.069 56 V CA 1.141 63.474 62.300 0.054 0.000 1.082 56 V CB -0.484 31.405 31.823 0.110 0.000 0.680 56 V HN 0.509 nan 8.190 nan 0.000 0.469 57 Q N -0.853 118.936 119.800 -0.019 0.000 2.378 57 Q HA 0.053 4.397 4.340 0.007 0.000 0.205 57 Q C 2.121 178.111 176.000 -0.017 0.000 0.954 57 Q CA 1.392 57.173 55.803 -0.037 0.000 0.901 57 Q CB 0.087 28.815 28.738 -0.017 0.000 0.981 57 Q HN 0.687 nan 8.270 nan 0.000 0.483 58 A N -0.885 121.942 122.820 0.013 0.000 2.013 58 A HA 0.106 4.430 4.320 0.007 0.000 0.204 58 A C 1.482 179.097 177.584 0.052 0.000 1.262 58 A CA 0.254 52.322 52.037 0.052 0.000 0.800 58 A CB 0.652 19.707 19.000 0.091 0.000 0.909 58 A HN 0.118 nan 8.150 nan 0.000 0.472 59 V N 0.224 120.157 119.914 0.032 0.000 3.006 59 V HA 0.208 4.333 4.120 0.007 0.000 0.357 59 V C 1.790 177.859 176.094 -0.041 0.000 1.377 59 V CA 0.532 62.844 62.300 0.021 0.000 1.198 59 V CB 0.243 32.090 31.823 0.039 0.000 1.216 59 V HN 0.522 nan 8.190 nan 0.000 0.520 60 G N -0.843 107.870 108.800 -0.146 0.000 2.464 60 G HA2 -0.142 3.823 3.960 0.007 0.000 0.217 60 G HA3 -0.142 3.823 3.960 0.007 0.000 0.217 60 G C 1.209 175.923 174.900 -0.309 0.000 1.138 60 G CA 0.427 45.370 45.100 -0.261 0.000 0.793 60 G HN 0.589 nan 8.290 nan 0.000 0.539 61 H N -0.414 118.627 119.070 -0.047 0.000 2.562 61 H HA 0.189 4.749 4.556 0.007 0.000 0.267 61 H C 2.058 177.370 175.328 -0.027 0.000 0.959 61 H CA 0.180 56.199 56.048 -0.049 0.000 1.204 61 H CB 0.492 30.234 29.762 -0.033 0.000 1.430 61 H HN 0.303 nan 8.280 nan 0.000 0.545 62 I N 0.276 120.895 120.570 0.081 0.000 3.030 62 I HA -0.094 4.080 4.170 0.007 0.000 0.270 62 I C 1.517 177.644 176.117 0.017 0.000 1.211 62 I CA 0.870 62.205 61.300 0.058 0.000 1.479 62 I CB 0.295 38.335 38.000 0.068 0.000 1.105 62 I HN 0.152 nan 8.210 nan 0.000 0.447 63 S N -2.622 113.066 115.700 -0.020 0.000 2.551 63 S HA 0.429 4.903 4.470 0.007 0.000 0.276 63 S C 1.336 175.899 174.600 -0.061 0.000 1.051 63 S CA 0.229 58.403 58.200 -0.044 0.000 1.377 63 S CB 0.495 63.557 63.200 -0.229 0.000 1.208 63 S HN 0.421 nan 8.310 nan 0.000 0.656 64 G N 1.652 110.430 108.800 -0.036 0.000 2.213 64 G HA2 0.192 4.156 3.960 0.007 0.000 0.226 64 G HA3 0.192 4.156 3.960 0.007 0.000 0.226 64 G C 0.740 175.815 174.900 0.292 0.000 0.992 64 G CA 0.472 45.612 45.100 0.068 0.000 0.632 64 G HN 1.913 nan 8.290 nan 0.000 0.511 65 A N -0.771 122.132 122.820 0.138 0.000 2.822 65 A HA -0.223 4.101 4.320 0.007 0.000 0.287 65 A C 1.330 179.128 177.584 0.357 0.000 1.479 65 A CA 2.352 54.496 52.037 0.179 0.000 0.779 65 A CB -2.140 16.954 19.000 0.156 0.000 1.022 65 A HN 1.512 nan 8.150 nan 0.000 0.532 66 H N -0.768 118.434 119.070 0.220 0.000 2.267 66 H HA -0.012 4.548 4.556 0.007 0.000 0.297 66 H C 2.032 177.438 175.328 0.131 0.000 1.080 66 H CA 1.781 57.992 56.048 0.272 0.000 1.278 66 H CB -0.496 29.500 29.762 0.389 0.000 1.365 66 H HN 1.002 nan 8.280 nan 0.000 0.489 67 V N 0.170 120.192 119.914 0.180 0.000 2.305 67 V HA -0.287 3.838 4.120 0.007 0.000 0.118 67 V C 0.265 176.328 176.094 -0.051 0.000 0.453 67 V CA 1.465 63.761 62.300 -0.008 0.000 1.312 67 V CB -1.570 30.179 31.823 -0.122 0.000 1.544 67 V HN 0.637 nan 8.190 nan 0.000 0.972 68 N N -1.247 117.517 118.700 0.106 0.000 2.533 68 N HA 0.354 5.098 4.740 0.007 0.000 0.289 68 N C -1.608 174.000 175.510 0.163 0.000 1.103 68 N CA -1.658 51.437 53.050 0.075 0.000 0.877 68 N CB 2.588 41.134 38.487 0.100 0.000 1.419 68 N HN -0.133 nan 8.380 nan 0.000 0.517 69 P HA -0.149 nan 4.420 nan 0.000 0.216 69 P C 0.888 178.314 177.300 0.210 0.000 1.154 69 P CA 1.710 64.918 63.100 0.179 0.000 0.865 69 P CB 0.367 32.119 31.700 0.087 0.000 0.789 70 A N -1.108 121.777 122.820 0.109 0.000 1.969 70 A HA -0.117 4.207 4.320 0.007 0.000 0.218 70 A C 2.282 179.979 177.584 0.188 0.000 1.169 70 A CA 1.487 53.598 52.037 0.124 0.000 0.635 70 A CB -1.523 17.488 19.000 0.019 0.000 0.810 70 A HN 0.042 nan 8.150 nan 0.000 0.445 71 V N -0.530 119.486 119.914 0.170 0.000 2.379 71 V HA -0.187 3.937 4.120 0.007 0.000 0.245 71 V C 2.680 178.883 176.094 0.182 0.000 1.044 71 V CA 2.373 64.725 62.300 0.087 0.000 1.036 71 V CB -1.164 30.724 31.823 0.108 0.000 0.664 71 V HN 0.561 nan 8.190 nan 0.000 0.453 72 T N 0.115 114.902 114.554 0.388 0.000 2.849 72 T HA -0.205 4.150 4.350 0.007 0.000 0.270 72 T C 1.609 176.540 174.700 0.384 0.000 1.066 72 T CA 1.870 64.304 62.100 0.558 0.000 1.130 72 T CB -0.391 68.819 68.868 0.569 0.000 0.864 72 T HN 0.506 nan 8.240 nan 0.000 0.481 73 F N 2.019 122.076 119.950 0.179 0.000 2.113 73 F HA 0.045 4.577 4.527 0.009 0.000 0.297 73 F C 2.441 178.287 175.800 0.076 0.000 1.103 73 F CA 1.021 59.095 58.000 0.123 0.000 1.248 73 F CB -0.542 38.517 39.000 0.097 0.000 0.999 73 F HN 0.136 nan 8.300 nan 0.000 0.475 74 A N 0.142 123.014 122.820 0.087 0.000 1.917 74 A HA -0.219 4.105 4.320 0.007 0.000 0.219 74 A C 2.026 179.586 177.584 -0.039 0.000 1.182 74 A CA 1.954 53.895 52.037 -0.160 0.000 0.633 74 A CB -1.532 17.215 19.000 -0.422 0.000 0.819 74 A HN 0.461 nan 8.150 nan 0.000 0.448 75 F N -0.988 119.050 119.950 0.147 0.000 2.259 75 F HA -0.044 4.487 4.527 0.007 0.000 0.298 75 F C 1.994 177.811 175.800 0.029 0.000 1.088 75 F CA 1.070 59.150 58.000 0.133 0.000 1.358 75 F CB -0.476 38.559 39.000 0.058 0.000 1.040 75 F HN 0.264 nan 8.300 nan 0.000 0.505 76 L N 0.511 121.800 121.223 0.110 0.000 2.005 76 L HA -0.114 4.231 4.340 0.007 0.000 0.207 76 L C 2.484 179.296 176.870 -0.097 0.000 1.072 76 L CA 1.935 56.760 54.840 -0.025 0.000 0.744 76 L CB -1.092 40.905 42.059 -0.103 0.000 0.895 76 L HN 0.102 nan 8.230 nan 0.000 0.433 77 V N -2.261 117.498 119.914 -0.258 0.000 2.515 77 V HA 0.040 4.164 4.120 0.007 0.000 0.250 77 V C 2.227 178.340 176.094 0.031 0.000 1.058 77 V CA 1.437 63.623 62.300 -0.189 0.000 1.064 77 V CB -1.965 29.660 31.823 -0.330 0.000 0.675 77 V HN 0.443 nan 8.190 nan 0.000 0.461 78 G N -0.622 108.253 108.800 0.126 0.000 2.776 78 G HA2 0.026 3.990 3.960 0.007 0.000 0.209 78 G HA3 0.026 3.990 3.960 0.007 0.000 0.209 78 G C 0.740 175.726 174.900 0.144 0.000 1.145 78 G CA 0.586 45.850 45.100 0.273 0.000 0.791 78 G HN 0.818 nan 8.290 nan 0.000 0.530 79 S N -1.109 114.650 115.700 0.099 0.000 3.572 79 S HA -0.180 4.294 4.470 0.007 0.000 0.394 79 S C 0.743 175.372 174.600 0.048 0.000 0.923 79 S CA 1.013 59.248 58.200 0.059 0.000 1.291 79 S CB -1.250 61.986 63.200 0.060 0.000 0.914 79 S HN 0.769 nan 8.310 nan 0.000 0.545 80 Q N -0.581 119.266 119.800 0.077 0.000 2.028 80 Q HA 0.426 4.771 4.340 0.007 0.000 0.207 80 Q C -0.237 175.777 176.000 0.023 0.000 0.776 80 Q CA 0.139 55.978 55.803 0.059 0.000 1.015 80 Q CB 0.778 29.598 28.738 0.137 0.000 1.215 80 Q HN 0.622 nan 8.270 nan 0.000 0.445 81 M N 0.967 120.577 119.600 0.017 0.000 2.325 81 M HA 0.235 4.720 4.480 0.007 0.000 0.285 81 M C -0.931 175.345 176.300 -0.040 0.000 1.119 81 M CA -0.584 54.692 55.300 -0.039 0.000 0.959 81 M CB 2.463 35.035 32.600 -0.048 0.000 1.737 81 M HN 0.018 nan 8.290 nan 0.000 0.486 82 S N 1.859 117.521 115.700 -0.064 0.000 2.533 82 S HA 0.140 4.615 4.470 0.007 0.000 0.282 82 S C 0.773 175.348 174.600 -0.042 0.000 1.304 82 S CA -0.725 57.442 58.200 -0.055 0.000 1.063 82 S CB 0.929 64.081 63.200 -0.081 0.000 0.881 82 S HN 0.770 nan 8.310 nan 0.000 0.493 83 L N 3.128 124.339 121.223 -0.020 0.000 2.456 83 L HA -0.084 4.260 4.340 0.007 0.000 0.225 83 L C 1.619 178.498 176.870 0.014 0.000 1.142 83 L CA 1.370 56.213 54.840 0.004 0.000 0.796 83 L CB -0.762 41.303 42.059 0.011 0.000 0.920 83 L HN 0.899 nan 8.230 nan 0.000 0.446 84 L N -0.995 120.221 121.223 -0.012 0.000 2.084 84 L HA -0.118 4.226 4.340 0.007 0.000 0.202 84 L C 2.564 179.453 176.870 0.032 0.000 1.074 84 L CA 1.348 56.185 54.840 -0.004 0.000 0.757 84 L CB -0.493 41.528 42.059 -0.064 0.000 0.918 84 L HN 0.330 nan 8.230 nan 0.000 0.444 85 R N 0.050 120.545 120.500 -0.009 0.000 2.070 85 R HA -0.155 4.189 4.340 0.007 0.000 0.233 85 R C 2.291 178.588 176.300 -0.005 0.000 1.137 85 R CA 1.666 57.806 56.100 0.066 0.000 0.945 85 R CB -0.318 29.951 30.300 -0.052 0.000 0.845 85 R HN 0.516 nan 8.270 nan 0.000 0.430 86 A N 1.076 123.856 122.820 -0.067 0.000 1.958 86 A HA -0.214 4.111 4.320 0.007 0.000 0.221 86 A C 2.125 179.793 177.584 0.140 0.000 1.178 86 A CA 1.727 53.762 52.037 -0.003 0.000 0.642 86 A CB -0.605 18.425 19.000 0.050 0.000 0.816 86 A HN 0.393 nan 8.150 nan 0.000 0.453 87 I N -1.011 119.643 120.570 0.139 0.000 2.286 87 I HA -0.275 3.900 4.170 0.007 0.000 0.245 87 I C 2.416 178.657 176.117 0.206 0.000 1.104 87 I CA 1.022 62.423 61.300 0.169 0.000 1.397 87 I CB -0.442 37.638 38.000 0.133 0.000 1.072 87 I HN 0.379 nan 8.210 nan 0.000 0.417 88 C N -0.083 119.355 119.300 0.229 0.000 2.422 88 C HA -0.178 4.286 4.460 0.007 0.000 0.279 88 C C 2.716 177.864 174.990 0.262 0.000 1.305 88 C CA 0.460 59.613 59.018 0.224 0.000 1.757 88 C CB -1.034 26.830 27.740 0.207 0.000 1.962 88 C HN 0.432 nan 8.230 nan 0.000 0.499 89 Y N 0.760 121.095 120.300 0.058 0.000 2.133 89 Y HA -0.117 4.437 4.550 0.007 0.000 0.287 89 Y C 2.599 178.568 175.900 0.116 0.000 1.134 89 Y CA 1.165 59.300 58.100 0.058 0.000 1.133 89 Y CB -1.214 37.292 38.460 0.076 0.000 0.987 89 Y HN 0.096 nan 8.280 nan 0.000 0.502 90 V N -0.962 119.152 119.914 0.334 0.000 2.469 90 V HA -0.264 3.860 4.120 0.007 0.000 0.251 90 V C 2.193 178.420 176.094 0.221 0.000 1.064 90 V CA 1.549 64.011 62.300 0.269 0.000 1.066 90 V CB -0.956 31.031 31.823 0.273 0.000 0.667 90 V HN 0.219 nan 8.190 nan 0.000 0.461 91 V N 0.076 120.116 119.914 0.209 0.000 2.302 91 V HA -0.131 3.994 4.120 0.007 0.000 0.243 91 V C 2.701 178.920 176.094 0.209 0.000 1.036 91 V CA 1.715 64.131 62.300 0.193 0.000 1.020 91 V CB -1.099 30.834 31.823 0.182 0.000 0.657 91 V HN 0.523 nan 8.190 nan 0.000 0.453 92 A N -0.468 122.466 122.820 0.189 0.000 1.908 92 A HA -0.320 4.005 4.320 0.007 0.000 0.218 92 A C 2.178 179.884 177.584 0.204 0.000 1.181 92 A CA 2.228 54.393 52.037 0.214 0.000 0.627 92 A CB -0.540 18.512 19.000 0.087 0.000 0.818 92 A HN 0.647 nan 8.150 nan 0.000 0.445 93 Q N -0.446 119.434 119.800 0.133 0.000 2.020 93 Q HA -0.114 4.230 4.340 0.007 0.000 0.202 93 Q C 2.100 178.184 176.000 0.141 0.000 0.982 93 Q CA 1.649 57.510 55.803 0.097 0.000 0.838 93 Q CB -0.378 28.429 28.738 0.114 0.000 0.899 93 Q HN 0.675 nan 8.270 nan 0.000 0.423 94 L N 0.281 121.625 121.223 0.202 0.000 2.131 94 L HA -0.201 4.144 4.340 0.007 0.000 0.210 94 L C 2.241 179.308 176.870 0.329 0.000 1.092 94 L CA 0.804 55.819 54.840 0.291 0.000 0.759 94 L CB -0.320 41.872 42.059 0.221 0.000 0.903 94 L HN 0.265 nan 8.230 nan 0.000 0.435 95 L N -0.957 120.441 121.223 0.292 0.000 2.068 95 L HA -0.034 4.310 4.340 0.007 0.000 0.204 95 L C 2.691 179.690 176.870 0.216 0.000 1.076 95 L CA 1.180 56.224 54.840 0.339 0.000 0.753 95 L CB -1.019 41.300 42.059 0.433 0.000 0.910 95 L HN 0.266 nan 8.230 nan 0.000 0.439 96 G N -0.257 108.538 108.800 -0.008 0.000 2.418 96 G HA2 -0.260 3.704 3.960 0.007 0.000 0.217 96 G HA3 -0.260 3.704 3.960 0.007 0.000 0.217 96 G C 1.752 176.452 174.900 -0.334 0.000 1.158 96 G CA 0.888 45.546 45.100 -0.736 0.000 0.771 96 G HN 0.450 nan 8.290 nan 0.000 0.545 97 A N 0.308 123.093 122.820 -0.058 0.000 1.841 97 A HA -0.017 4.307 4.320 0.007 0.000 0.216 97 A C 2.572 180.184 177.584 0.047 0.000 1.199 97 A CA 2.092 54.163 52.037 0.055 0.000 0.621 97 A CB -0.985 18.122 19.000 0.177 0.000 0.835 97 A HN 0.318 nan 8.150 nan 0.000 0.445 98 V N -0.110 119.863 119.914 0.098 0.000 2.568 98 V HA -0.243 3.881 4.120 0.007 0.000 0.253 98 V C 2.905 179.004 176.094 0.007 0.000 1.072 98 V CA 1.850 64.175 62.300 0.042 0.000 1.084 98 V CB -1.231 30.639 31.823 0.077 0.000 0.676 98 V HN 0.661 nan 8.190 nan 0.000 0.469 99 A N 0.552 123.364 122.820 -0.015 0.000 1.840 99 A HA -0.004 4.321 4.320 0.007 0.000 0.214 99 A C 2.481 180.019 177.584 -0.077 0.000 1.198 99 A CA 1.599 53.607 52.037 -0.050 0.000 0.608 99 A CB -1.346 17.575 19.000 -0.131 0.000 0.839 99 A HN 0.487 nan 8.150 nan 0.000 0.443 100 G N -0.480 108.244 108.800 -0.126 0.000 2.475 100 G HA2 -0.047 3.918 3.960 0.007 0.000 0.220 100 G HA3 -0.047 3.918 3.960 0.007 0.000 0.220 100 G C 1.594 176.557 174.900 0.104 0.000 1.125 100 G CA 1.583 46.673 45.100 -0.017 0.000 0.755 100 G HN 0.842 nan 8.290 nan 0.000 0.565 101 A N 0.616 123.464 122.820 0.046 0.000 1.970 101 A HA 0.520 4.844 4.320 0.007 0.000 0.216 101 A C 2.723 180.345 177.584 0.064 0.000 1.170 101 A CA 1.670 53.733 52.037 0.044 0.000 0.645 101 A CB -0.442 18.555 19.000 -0.005 0.000 0.816 101 A HN 0.648 nan 8.150 nan 0.000 0.447 102 A N -0.298 122.538 122.820 0.027 0.000 1.898 102 A HA 0.048 4.372 4.320 0.007 0.000 0.216 102 A C 2.179 179.834 177.584 0.118 0.000 1.181 102 A CA 1.708 53.752 52.037 0.012 0.000 0.620 102 A CB -0.828 18.156 19.000 -0.027 0.000 0.819 102 A HN 0.340 nan 8.150 nan 0.000 0.442 103 V N 0.027 120.010 119.914 0.115 0.000 2.307 103 V HA -0.221 3.903 4.120 0.007 0.000 0.245 103 V C 2.502 178.770 176.094 0.291 0.000 1.045 103 V CA 1.845 64.234 62.300 0.148 0.000 1.024 103 V CB -0.975 30.859 31.823 0.019 0.000 0.651 103 V HN 0.610 nan 8.190 nan 0.000 0.449 104 L N -0.153 121.302 121.223 0.387 0.000 2.081 104 L HA -0.253 4.091 4.340 0.007 0.000 0.212 104 L C 2.309 179.235 176.870 0.094 0.000 1.080 104 L CA 2.248 57.194 54.840 0.178 0.000 0.754 104 L CB -0.938 41.054 42.059 -0.113 0.000 0.893 104 L HN 0.466 nan 8.230 nan 0.000 0.433 105 Y N 0.103 120.401 120.300 -0.002 0.000 2.181 105 Y HA -0.267 4.287 4.550 0.007 0.000 0.288 105 Y C 2.776 178.666 175.900 -0.015 0.000 1.146 105 Y CA 2.112 60.191 58.100 -0.034 0.000 1.164 105 Y CB -0.315 38.123 38.460 -0.036 0.000 0.982 105 Y HN 0.493 nan 8.280 nan 0.000 0.515 106 S N -0.529 115.325 115.700 0.256 0.000 2.368 106 S HA -0.167 4.307 4.470 0.007 0.000 0.224 106 S C 1.883 176.518 174.600 0.058 0.000 1.029 106 S CA 1.333 59.630 58.200 0.161 0.000 0.988 106 S CB -1.292 62.003 63.200 0.159 0.000 0.838 106 S HN 0.409 nan 8.310 nan 0.000 0.462 107 V N -0.794 119.171 119.914 0.085 0.000 3.129 107 V HA 0.198 4.322 4.120 0.007 0.000 0.259 107 V C 1.148 177.258 176.094 0.028 0.000 1.116 107 V CA 0.921 63.267 62.300 0.077 0.000 1.127 107 V CB -1.227 30.691 31.823 0.158 0.000 0.742 107 V HN 0.491 nan 8.190 nan 0.000 0.474 108 T N 2.230 116.754 114.554 -0.050 0.000 2.806 108 T HA 0.489 4.843 4.350 0.007 0.000 0.290 108 T C -2.666 171.895 174.700 -0.231 0.000 0.966 108 T CA -1.687 60.339 62.100 -0.123 0.000 1.060 108 T CB 1.088 69.838 68.868 -0.196 0.000 0.927 108 T HN 0.272 nan 8.240 nan 0.000 0.485 109 P HA 0.160 nan 4.420 nan 0.000 0.266 109 P C -2.030 175.070 177.300 -0.333 0.000 1.195 109 P CA -1.152 61.797 63.100 -0.252 0.000 0.768 109 P CB 0.344 31.905 31.700 -0.232 0.000 0.838 110 P HA -0.245 nan 4.420 nan 0.000 0.216 110 P C 1.089 178.232 177.300 -0.262 0.000 1.150 110 P CA 1.921 64.851 63.100 -0.283 0.000 0.843 110 P CB -0.249 31.331 31.700 -0.201 0.000 0.787 111 A N -1.388 121.283 122.820 -0.248 0.000 2.119 111 A HA -0.057 4.267 4.320 0.007 0.000 0.217 111 A C 2.088 179.478 177.584 -0.325 0.000 1.153 111 A CA 1.323 53.218 52.037 -0.236 0.000 0.692 111 A CB -1.124 17.764 19.000 -0.187 0.000 0.799 111 A HN 0.073 nan 8.150 nan 0.000 0.458 112 V N 0.428 120.059 119.914 -0.472 0.000 2.581 112 V HA -0.038 4.087 4.120 0.007 0.000 0.240 112 V C 1.324 177.101 176.094 -0.528 0.000 1.054 112 V CA 0.899 62.791 62.300 -0.680 0.000 1.076 112 V CB -0.514 30.514 31.823 -1.324 0.000 0.748 112 V HN 0.725 nan 8.190 nan 0.000 0.474 113 R N 1.818 122.046 120.500 -0.453 0.000 2.824 113 R HA 0.233 4.578 4.340 0.007 0.000 0.240 113 R C 1.097 177.249 176.300 -0.246 0.000 1.548 113 R CA 0.563 56.466 56.100 -0.329 0.000 1.119 113 R CB -0.332 29.769 30.300 -0.331 0.000 1.189 113 R HN 0.280 nan 8.270 nan 0.000 0.596 114 G N 2.248 110.914 108.800 -0.223 0.000 2.813 114 G HA2 -0.316 3.649 3.960 0.007 0.000 0.208 114 G HA3 -0.316 3.649 3.960 0.007 0.000 0.208 114 G C 0.870 175.698 174.900 -0.120 0.000 1.395 114 G CA 0.598 45.598 45.100 -0.166 0.000 0.849 114 G HN 0.697 nan 8.290 nan 0.000 0.617 115 N N -0.726 117.908 118.700 -0.109 0.000 2.412 115 N HA 0.082 4.827 4.740 0.007 0.000 0.184 115 N C 0.611 176.071 175.510 -0.085 0.000 1.101 115 N CA -0.093 52.903 53.050 -0.089 0.000 0.881 115 N CB 0.331 38.764 38.487 -0.090 0.000 0.969 115 N HN 0.160 nan 8.380 nan 0.000 0.459 116 L N -0.410 120.759 121.223 -0.089 0.000 4.192 116 L HA -0.285 4.059 4.340 0.007 0.000 0.403 116 L C 0.259 177.085 176.870 -0.074 0.000 1.163 116 L CA 0.812 55.610 54.840 -0.071 0.000 0.937 116 L CB -1.836 40.205 42.059 -0.030 0.000 2.134 116 L HN 0.186 nan 8.230 nan 0.000 0.754 117 A N -2.103 120.670 122.820 -0.079 0.000 2.847 117 A HA -0.232 4.092 4.320 0.007 0.000 0.263 117 A C 0.510 178.053 177.584 -0.069 0.000 1.391 117 A CA 1.059 53.065 52.037 -0.052 0.000 0.866 117 A CB -1.966 17.031 19.000 -0.005 0.000 1.057 117 A HN 1.485 nan 8.150 nan 0.000 0.673 118 L N 0.405 121.565 121.223 -0.105 0.000 2.529 118 L HA 0.289 4.634 4.340 0.007 0.000 0.287 118 L C 0.444 177.206 176.870 -0.180 0.000 1.241 118 L CA 0.986 55.733 54.840 -0.154 0.000 0.857 118 L CB -0.016 41.949 42.059 -0.157 0.000 1.113 118 L HN 0.460 nan 8.230 nan 0.000 0.504 119 N N 1.287 119.797 118.700 -0.317 0.000 2.499 119 N HA 0.589 5.334 4.740 0.007 0.000 0.281 119 N C -1.076 174.272 175.510 -0.270 0.000 1.098 119 N CA 0.002 52.780 53.050 -0.455 0.000 0.979 119 N CB 1.050 38.816 38.487 -1.201 0.000 1.121 119 N HN 0.769 nan 8.380 nan 0.000 0.466 120 T N -1.252 113.297 114.554 -0.008 0.000 2.956 120 T HA 0.393 4.748 4.350 0.007 0.000 0.312 120 T C -0.519 174.296 174.700 0.192 0.000 1.151 120 T CA -0.941 61.230 62.100 0.120 0.000 1.024 120 T CB 0.529 69.414 68.868 0.030 0.000 1.140 120 T HN 0.160 nan 8.240 nan 0.000 0.473 121 L N 3.030 124.358 121.223 0.176 0.000 2.418 121 L HA 0.265 4.610 4.340 0.007 0.000 0.274 121 L C 1.003 177.951 176.870 0.130 0.000 1.135 121 L CA -0.756 54.161 54.840 0.129 0.000 0.870 121 L CB -0.156 41.931 42.059 0.047 0.000 1.154 121 L HN 0.833 nan 8.230 nan 0.000 0.462 122 H N 5.748 124.843 119.070 0.041 0.000 3.001 122 H HA 0.054 4.615 4.556 0.008 0.000 0.334 122 H C -1.957 173.374 175.328 0.004 0.000 1.034 122 H CA -0.863 55.191 56.048 0.011 0.000 1.420 122 H CB 0.713 30.463 29.762 -0.020 0.000 1.405 122 H HN 0.368 nan 8.280 nan 0.000 0.593 123 P HA -0.081 nan 4.420 nan 0.000 0.264 123 P C 0.776 178.185 177.300 0.181 0.000 1.179 123 P CA 1.375 64.499 63.100 0.041 0.000 0.763 123 P CB 0.563 32.217 31.700 -0.076 0.000 0.806 124 G N 1.136 109.996 108.800 0.100 0.000 2.199 124 G HA2 -0.213 3.752 3.960 0.007 0.000 0.254 124 G HA3 -0.213 3.752 3.960 0.007 0.000 0.254 124 G C -0.058 174.886 174.900 0.074 0.000 0.982 124 G CA -0.021 45.128 45.100 0.081 0.000 0.632 124 G HN 0.583 nan 8.290 nan 0.000 0.529 125 V N 2.909 122.881 119.914 0.096 0.000 2.333 125 V HA 0.585 4.709 4.120 0.007 0.000 0.274 125 V C 1.168 177.301 176.094 0.065 0.000 1.028 125 V CA -0.045 62.307 62.300 0.086 0.000 0.851 125 V CB 1.139 33.035 31.823 0.120 0.000 1.000 125 V HN 0.897 nan 8.190 nan 0.000 0.456 126 S N 4.767 120.500 115.700 0.054 0.000 2.598 126 S HA 0.134 4.609 4.470 0.007 0.000 0.256 126 S C 1.421 176.038 174.600 0.028 0.000 1.350 126 S CA 0.112 58.343 58.200 0.051 0.000 0.984 126 S CB 1.226 64.459 63.200 0.055 0.000 0.930 126 S HN 0.880 nan 8.310 nan 0.000 0.577 127 V N -1.502 118.444 119.914 0.053 0.000 2.719 127 V HA 0.227 4.352 4.120 0.007 0.000 0.252 127 V C 2.307 178.425 176.094 0.041 0.000 1.065 127 V CA 1.356 63.659 62.300 0.004 0.000 1.086 127 V CB -1.933 30.001 31.823 0.186 0.000 0.700 127 V HN 0.945 nan 8.190 nan 0.000 0.467 128 G N -0.140 108.719 108.800 0.098 0.000 2.402 128 G HA2 -0.173 3.791 3.960 0.007 0.000 0.216 128 G HA3 -0.173 3.791 3.960 0.007 0.000 0.216 128 G C 1.525 176.442 174.900 0.027 0.000 1.162 128 G CA 0.909 46.062 45.100 0.088 0.000 0.777 128 G HN 0.581 nan 8.290 nan 0.000 0.539 129 Q N 0.303 120.109 119.800 0.010 0.000 2.020 129 Q HA 0.069 4.413 4.340 0.007 0.000 0.198 129 Q C 3.030 178.998 176.000 -0.052 0.000 0.974 129 Q CA 1.091 56.884 55.803 -0.017 0.000 0.829 129 Q CB -0.324 28.423 28.738 0.014 0.000 0.894 129 Q HN 0.420 nan 8.270 nan 0.000 0.433 130 A N 0.824 123.608 122.820 -0.061 0.000 1.986 130 A HA -0.227 4.098 4.320 0.007 0.000 0.220 130 A C 2.213 179.684 177.584 -0.189 0.000 1.171 130 A CA 2.088 54.048 52.037 -0.128 0.000 0.640 130 A CB -0.894 17.987 19.000 -0.199 0.000 0.811 130 A HN 0.341 nan 8.150 nan 0.000 0.451 131 T N 0.055 114.517 114.554 -0.152 0.000 2.851 131 T HA -0.014 4.340 4.350 0.007 0.000 0.262 131 T C 1.812 176.494 174.700 -0.029 0.000 1.043 131 T CA 1.135 63.169 62.100 -0.109 0.000 1.140 131 T CB -0.208 68.659 68.868 -0.003 0.000 0.872 131 T HN 0.328 nan 8.240 nan 0.000 0.446 132 I N 1.301 121.863 120.570 -0.013 0.000 2.142 132 I HA -0.118 4.056 4.170 0.007 0.000 0.240 132 I C 2.571 178.702 176.117 0.023 0.000 1.078 132 I CA 1.094 62.411 61.300 0.028 0.000 1.343 132 I CB -1.425 36.542 38.000 -0.056 0.000 1.046 132 I HN 0.105 nan 8.210 nan 0.000 0.405 133 V N 1.042 120.897 119.914 -0.098 0.000 2.231 133 V HA -0.276 3.849 4.120 0.007 0.000 0.248 133 V C 2.576 178.688 176.094 0.030 0.000 1.054 133 V CA 1.880 64.123 62.300 -0.095 0.000 1.015 133 V CB -0.730 30.982 31.823 -0.185 0.000 0.638 133 V HN 0.383 nan 8.190 nan 0.000 0.444 134 E N -0.439 119.747 120.200 -0.024 0.000 2.209 134 E HA -0.188 4.166 4.350 0.007 0.000 0.196 134 E C 2.090 178.700 176.600 0.017 0.000 0.993 134 E CA 1.275 57.658 56.400 -0.028 0.000 0.819 134 E CB -0.284 29.340 29.700 -0.128 0.000 0.745 134 E HN 0.617 nan 8.360 nan 0.000 0.477 135 I N -0.219 120.392 120.570 0.067 0.000 2.252 135 I HA -0.239 3.935 4.170 0.007 0.000 0.245 135 I C 1.982 178.136 176.117 0.063 0.000 1.102 135 I CA 0.817 62.158 61.300 0.069 0.000 1.385 135 I CB -0.162 37.912 38.000 0.124 0.000 1.064 135 I HN -0.008 nan 8.210 nan 0.000 0.414 136 F N 0.650 120.543 119.950 -0.094 0.000 2.163 136 F HA -0.108 4.423 4.527 0.007 0.000 0.297 136 F C 2.283 178.018 175.800 -0.109 0.000 1.094 136 F CA 1.165 59.090 58.000 -0.125 0.000 1.290 136 F CB -0.694 38.182 39.000 -0.206 0.000 1.017 136 F HN -0.092 nan 8.300 nan 0.000 0.483 137 L N -0.778 120.507 121.223 0.103 0.000 2.079 137 L HA -0.243 4.102 4.340 0.007 0.000 0.210 137 L C 2.091 178.997 176.870 0.060 0.000 1.081 137 L CA 1.794 56.668 54.840 0.058 0.000 0.752 137 L CB -1.120 40.964 42.059 0.041 0.000 0.896 137 L HN 0.167 nan 8.230 nan 0.000 0.433 138 T N -0.672 113.909 114.554 0.044 0.000 3.044 138 T HA -0.013 4.341 4.350 0.007 0.000 0.255 138 T C 1.853 176.567 174.700 0.024 0.000 1.073 138 T CA 0.270 62.419 62.100 0.082 0.000 1.125 138 T CB 0.100 68.990 68.868 0.038 0.000 0.908 138 T HN 0.203 nan 8.240 nan 0.000 0.480 139 L N 1.651 122.829 121.223 -0.075 0.000 2.017 139 L HA -0.220 4.124 4.340 0.007 0.000 0.208 139 L C 2.748 179.527 176.870 -0.152 0.000 1.073 139 L CA 1.759 56.496 54.840 -0.173 0.000 0.745 139 L CB -0.296 41.574 42.059 -0.314 0.000 0.894 139 L HN 0.287 nan 8.230 nan 0.000 0.432 140 Q N -0.852 118.890 119.800 -0.098 0.000 2.119 140 Q HA -0.262 4.082 4.340 0.007 0.000 0.201 140 Q C 1.952 177.952 176.000 0.000 0.000 0.972 140 Q CA 2.065 57.835 55.803 -0.055 0.000 0.847 140 Q CB -1.165 27.563 28.738 -0.016 0.000 0.903 140 Q HN 0.473 nan 8.270 nan 0.000 0.433 141 F N 1.057 120.951 119.950 -0.093 0.000 2.075 141 F HA -0.117 4.415 4.527 0.007 0.000 0.297 141 F C 1.931 177.643 175.800 -0.147 0.000 1.113 141 F CA 1.228 59.182 58.000 -0.076 0.000 1.218 141 F CB -0.519 38.458 39.000 -0.040 0.000 0.984 141 F HN -0.001 nan 8.300 nan 0.000 0.472 142 V N 0.292 120.022 119.914 -0.307 0.000 2.287 142 V HA -0.292 3.832 4.120 0.007 0.000 0.248 142 V C 2.453 178.219 176.094 -0.546 0.000 1.053 142 V CA 1.820 63.806 62.300 -0.523 0.000 1.027 142 V CB -0.860 30.683 31.823 -0.468 0.000 0.646 142 V HN 0.387 nan 8.190 nan 0.000 0.447 143 L N -0.217 120.769 121.223 -0.395 0.000 1.990 143 L HA -0.254 4.090 4.340 0.007 0.000 0.213 143 L C 2.586 179.267 176.870 -0.315 0.000 1.072 143 L CA 2.512 57.160 54.840 -0.320 0.000 0.755 143 L CB -0.853 41.107 42.059 -0.165 0.000 0.889 143 L HN 0.522 nan 8.230 nan 0.000 0.432 144 C N -0.437 118.712 119.300 -0.252 0.000 2.393 144 C HA -0.236 4.228 4.460 0.007 0.000 0.276 144 C C 2.748 177.567 174.990 -0.286 0.000 1.215 144 C CA 1.336 60.235 59.018 -0.199 0.000 1.743 144 C CB -0.963 26.699 27.740 -0.130 0.000 2.044 144 C HN 0.574 nan 8.230 nan 0.000 0.464 145 I N -0.367 119.920 120.570 -0.472 0.000 2.127 145 I HA -0.180 3.994 4.170 0.007 0.000 0.241 145 I C 2.372 178.224 176.117 -0.442 0.000 1.075 145 I CA 1.855 62.791 61.300 -0.607 0.000 1.334 145 I CB -0.640 36.864 38.000 -0.828 0.000 1.040 145 I HN 0.230 nan 8.210 nan 0.000 0.405 146 F N 1.052 120.577 119.950 -0.710 0.000 2.161 146 F HA -0.263 4.268 4.527 0.007 0.000 0.300 146 F C 2.461 177.779 175.800 -0.804 0.000 1.089 146 F CA 1.228 58.777 58.000 -0.752 0.000 1.282 146 F CB -0.976 37.446 39.000 -0.963 0.000 1.010 146 F HN 0.043 nan 8.300 nan 0.000 0.485 147 A N -0.149 122.318 122.820 -0.588 0.000 1.832 147 A HA -0.202 4.123 4.320 0.007 0.000 0.214 147 A C 2.343 179.923 177.584 -0.007 0.000 1.200 147 A CA 2.705 54.578 52.037 -0.272 0.000 0.610 147 A CB -1.503 17.431 19.000 -0.110 0.000 0.842 147 A HN 0.410 nan 8.150 nan 0.000 0.444 148 T N -2.626 111.934 114.554 0.011 0.000 2.684 148 T HA -0.253 4.102 4.350 0.007 0.000 0.267 148 T C 1.841 176.687 174.700 0.244 0.000 1.036 148 T CA 1.769 63.947 62.100 0.130 0.000 1.148 148 T CB -0.864 68.096 68.868 0.154 0.000 0.863 148 T HN 0.537 nan 8.240 nan 0.000 0.436 149 Y N 1.676 121.979 120.300 0.005 0.000 2.333 149 Y HA 0.015 4.570 4.550 0.007 0.000 0.290 149 Y C 1.262 177.177 175.900 0.024 0.000 1.144 149 Y CA 0.107 58.224 58.100 0.028 0.000 1.228 149 Y CB -0.154 38.350 38.460 0.074 0.000 0.985 149 Y HN 0.268 nan 8.280 nan 0.000 0.542 150 D N 1.438 121.948 120.400 0.184 0.000 2.385 150 D HA -0.057 4.587 4.640 0.007 0.000 0.260 150 D C 0.797 177.198 176.300 0.168 0.000 1.326 150 D CA 0.193 54.295 54.000 0.170 0.000 1.023 150 D CB 0.289 41.263 40.800 0.290 0.000 1.083 150 D HN 0.140 nan 8.370 nan 0.000 0.517 151 E N 2.964 123.234 120.200 0.116 0.000 2.501 151 E HA -0.175 4.179 4.350 0.007 0.000 0.203 151 E C 1.024 177.689 176.600 0.109 0.000 1.072 151 E CA 0.425 56.881 56.400 0.093 0.000 0.885 151 E CB 0.010 29.743 29.700 0.055 0.000 0.813 151 E HN 0.599 nan 8.360 nan 0.000 0.556 152 R N 1.294 121.889 120.500 0.158 0.000 2.343 152 R HA 0.006 4.351 4.340 0.007 0.000 0.202 152 R C 0.502 176.921 176.300 0.197 0.000 1.023 152 R CA 0.224 56.443 56.100 0.198 0.000 1.084 152 R CB -0.261 30.218 30.300 0.300 0.000 0.956 152 R HN 0.144 nan 8.270 nan 0.000 0.478 153 R N -0.069 120.517 120.500 0.143 0.000 2.515 153 R HA 0.266 4.611 4.340 0.007 0.000 0.278 153 R C -1.328 175.014 176.300 0.071 0.000 1.107 153 R CA -0.931 55.222 56.100 0.089 0.000 0.945 153 R CB 0.919 31.265 30.300 0.077 0.000 1.219 153 R HN 0.007 nan 8.270 nan 0.000 0.434 154 N N 0.889 119.619 118.700 0.049 0.000 3.418 154 N HA 0.728 5.472 4.740 0.007 0.000 0.316 154 N C 0.485 176.014 175.510 0.032 0.000 1.601 154 N CA 0.013 53.090 53.050 0.044 0.000 0.805 154 N CB 0.979 39.492 38.487 0.042 0.000 1.873 154 N HN 0.744 nan 8.380 nan 0.000 0.615 155 G N 0.570 109.388 108.800 0.031 0.000 4.315 155 G HA2 -0.360 3.604 3.960 0.007 0.000 0.280 155 G HA3 -0.360 3.604 3.960 0.007 0.000 0.280 155 G C 0.358 175.274 174.900 0.027 0.000 1.649 155 G CA 0.513 45.628 45.100 0.025 0.000 1.108 155 G HN 1.013 nan 8.290 nan 0.000 0.667 156 R N 1.719 122.234 120.500 0.025 0.000 2.363 156 R HA 0.514 4.858 4.340 0.007 0.000 0.236 156 R C 2.119 178.440 176.300 0.035 0.000 0.966 156 R CA 0.807 56.924 56.100 0.027 0.000 1.100 156 R CB -0.003 30.309 30.300 0.020 0.000 1.125 156 R HN 0.541 nan 8.270 nan 0.000 0.514 157 L N 0.963 122.210 121.223 0.040 0.000 1.937 157 L HA 0.099 4.443 4.340 0.007 0.000 0.213 157 L C 0.942 177.848 176.870 0.060 0.000 1.077 157 L CA 2.736 57.607 54.840 0.052 0.000 0.758 157 L CB -0.673 41.420 42.059 0.057 0.000 0.888 157 L HN 0.577 nan 8.230 nan 0.000 0.433 158 G N -1.761 107.075 108.800 0.059 0.000 2.525 158 G HA2 -0.146 3.818 3.960 0.007 0.000 0.685 158 G HA3 -0.146 3.818 3.960 0.007 0.000 0.685 158 G C -0.684 174.256 174.900 0.066 0.000 1.290 158 G CA -0.220 44.919 45.100 0.064 0.000 0.915 158 G HN 0.551 nan 8.290 nan 0.000 0.548 159 S N -0.858 114.880 115.700 0.064 0.000 2.629 159 S HA 0.186 4.661 4.470 0.007 0.000 0.302 159 S C 1.732 176.369 174.600 0.062 0.000 1.244 159 S CA 0.687 58.918 58.200 0.052 0.000 1.098 159 S CB 0.856 64.077 63.200 0.035 0.000 0.858 159 S HN 1.992 nan 8.310 nan 0.000 0.502 160 V N 6.271 126.223 119.914 0.063 0.000 2.343 160 V HA -0.126 3.998 4.120 0.007 0.000 0.247 160 V C 2.342 178.497 176.094 0.102 0.000 1.051 160 V CA 2.630 64.988 62.300 0.096 0.000 1.036 160 V CB -1.026 30.849 31.823 0.086 0.000 0.654 160 V HN 1.012 nan 8.190 nan 0.000 0.451 161 A N -0.719 122.133 122.820 0.053 0.000 1.969 161 A HA -0.117 4.207 4.320 0.007 0.000 0.218 161 A C 2.057 179.630 177.584 -0.017 0.000 1.169 161 A CA 1.945 54.006 52.037 0.041 0.000 0.635 161 A CB -0.550 18.450 19.000 0.001 0.000 0.810 161 A HN 0.537 nan 8.150 nan 0.000 0.445 162 L N -0.834 120.349 121.223 -0.068 0.000 2.179 162 L HA 0.119 4.463 4.340 0.007 0.000 0.208 162 L C 2.666 179.443 176.870 -0.155 0.000 1.096 162 L CA 1.457 56.142 54.840 -0.258 0.000 0.779 162 L CB -0.713 41.225 42.059 -0.200 0.000 0.922 162 L HN 0.357 nan 8.230 nan 0.000 0.443 163 A N -0.933 121.923 122.820 0.061 0.000 1.829 163 A HA -0.195 4.129 4.320 0.007 0.000 0.216 163 A C 2.228 179.913 177.584 0.167 0.000 1.207 163 A CA 2.196 54.332 52.037 0.165 0.000 0.622 163 A CB -1.286 17.794 19.000 0.134 0.000 0.846 163 A HN 0.158 nan 8.150 nan 0.000 0.447 164 V N 0.173 120.165 119.914 0.130 0.000 2.439 164 V HA -0.265 3.860 4.120 0.007 0.000 0.253 164 V C 2.681 178.962 176.094 0.311 0.000 1.074 164 V CA 2.195 64.581 62.300 0.143 0.000 1.076 164 V CB -1.384 30.497 31.823 0.096 0.000 0.664 164 V HN 0.714 nan 8.190 nan 0.000 0.461 165 G N -1.263 107.644 108.800 0.178 0.000 2.394 165 G HA2 -0.202 3.763 3.960 0.007 0.000 0.214 165 G HA3 -0.202 3.763 3.960 0.007 0.000 0.214 165 G C 1.361 176.375 174.900 0.190 0.000 1.176 165 G CA 0.569 45.753 45.100 0.140 0.000 0.786 165 G HN 0.440 nan 8.290 nan 0.000 0.533 166 F N 1.491 121.539 119.950 0.164 0.000 2.269 166 F HA -0.013 4.518 4.527 0.007 0.000 0.301 166 F C 2.978 178.877 175.800 0.165 0.000 1.082 166 F CA 0.895 58.977 58.000 0.136 0.000 1.360 166 F CB -0.605 38.459 39.000 0.106 0.000 1.041 166 F HN 0.230 nan 8.300 nan 0.000 0.512 167 S N -0.103 115.841 115.700 0.407 0.000 2.383 167 S HA -0.120 4.354 4.470 0.007 0.000 0.227 167 S C 2.214 177.041 174.600 0.377 0.000 1.026 167 S CA 0.689 59.117 58.200 0.380 0.000 0.981 167 S CB -0.347 63.090 63.200 0.395 0.000 0.818 167 S HN 0.401 nan 8.310 nan 0.000 0.472 168 L N 0.772 122.194 121.223 0.332 0.000 2.093 168 L HA -0.058 4.286 4.340 0.007 0.000 0.208 168 L C 2.328 179.293 176.870 0.157 0.000 1.085 168 L CA 1.564 56.407 54.840 0.006 0.000 0.755 168 L CB -0.780 41.258 42.059 -0.036 0.000 0.904 168 L HN 0.370 nan 8.230 nan 0.000 0.435 169 T N 0.194 114.879 114.554 0.219 0.000 2.904 169 T HA -0.162 4.193 4.350 0.007 0.000 0.267 169 T C 1.837 176.683 174.700 0.244 0.000 1.059 169 T CA 0.792 63.029 62.100 0.229 0.000 1.137 169 T CB -0.051 68.995 68.868 0.297 0.000 0.879 169 T HN 0.246 nan 8.240 nan 0.000 0.467 170 L N 0.783 122.146 121.223 0.233 0.000 1.943 170 L HA -0.070 4.275 4.340 0.007 0.000 0.215 170 L C 2.824 179.825 176.870 0.219 0.000 1.074 170 L CA 1.910 56.868 54.840 0.198 0.000 0.759 170 L CB -1.149 41.013 42.059 0.172 0.000 0.888 170 L HN 0.380 nan 8.230 nan 0.000 0.433 171 G N -1.602 107.312 108.800 0.190 0.000 2.596 171 G HA2 -0.368 3.596 3.960 0.007 0.000 0.223 171 G HA3 -0.368 3.596 3.960 0.007 0.000 0.223 171 G C 1.103 176.087 174.900 0.140 0.000 1.120 171 G CA 1.508 46.700 45.100 0.154 0.000 0.752 171 G HN 0.537 nan 8.290 nan 0.000 0.596 172 H N -0.975 118.135 119.070 0.067 0.000 2.343 172 H HA 0.142 4.702 4.556 0.007 0.000 0.303 172 H C 2.439 177.815 175.328 0.081 0.000 1.068 172 H CA 0.640 56.707 56.048 0.031 0.000 1.359 172 H CB -0.254 29.507 29.762 -0.002 0.000 1.402 172 H HN 0.200 nan 8.280 nan 0.000 0.515 173 L N -0.272 121.100 121.223 0.248 0.000 2.129 173 L HA -0.185 4.159 4.340 0.007 0.000 0.212 173 L C 1.938 178.982 176.870 0.289 0.000 1.087 173 L CA 1.493 56.465 54.840 0.221 0.000 0.757 173 L CB -0.750 41.432 42.059 0.205 0.000 0.896 173 L HN 0.269 nan 8.230 nan 0.000 0.434 174 F N -0.717 119.333 119.950 0.167 0.000 2.204 174 F HA 0.224 4.755 4.527 0.007 0.000 0.276 174 F C 2.185 178.165 175.800 0.301 0.000 1.085 174 F CA 1.033 59.161 58.000 0.214 0.000 1.160 174 F CB -0.804 38.269 39.000 0.121 0.000 1.091 174 F HN -0.075 nan 8.300 nan 0.000 0.522 175 G N 0.529 109.463 108.800 0.223 0.000 2.776 175 G HA2 -0.146 3.819 3.960 0.007 0.000 0.209 175 G HA3 -0.146 3.819 3.960 0.007 0.000 0.209 175 G C 1.353 176.268 174.900 0.025 0.000 1.145 175 G CA 0.604 45.762 45.100 0.096 0.000 0.791 175 G HN 0.464 nan 8.290 nan 0.000 0.530 176 M N -0.489 119.068 119.600 -0.073 0.000 2.117 176 M HA 0.014 4.499 4.480 0.007 0.000 0.262 176 M C 2.043 178.247 176.300 -0.159 0.000 1.065 176 M CA 1.450 56.638 55.300 -0.186 0.000 1.114 176 M CB -0.271 32.157 32.600 -0.287 0.000 1.361 176 M HN 0.276 nan 8.290 nan 0.000 0.408 177 Y N -1.182 119.048 120.300 -0.117 0.000 2.352 177 Y HA -0.207 4.347 4.550 0.007 0.000 0.292 177 Y C 1.504 177.217 175.900 -0.313 0.000 1.136 177 Y CA 1.444 59.398 58.100 -0.242 0.000 1.227 177 Y CB -0.467 37.711 38.460 -0.470 0.000 0.991 177 Y HN 0.286 nan 8.280 nan 0.000 0.545 178 Y N -1.041 119.202 120.300 -0.094 0.000 2.186 178 Y HA -0.070 4.484 4.550 0.006 0.000 0.286 178 Y C 2.436 178.349 175.900 0.021 0.000 1.109 178 Y CA 1.345 59.393 58.100 -0.086 0.000 1.099 178 Y CB -0.806 37.566 38.460 -0.146 0.000 1.030 178 Y HN -0.017 nan 8.280 nan 0.000 0.495 179 T N -3.301 111.378 114.554 0.208 0.000 3.129 179 T HA 0.429 4.783 4.350 0.007 0.000 0.267 179 T C 1.458 176.275 174.700 0.195 0.000 1.018 179 T CA 0.211 62.432 62.100 0.202 0.000 0.903 179 T CB -0.064 68.883 68.868 0.132 0.000 1.067 179 T HN 0.575 nan 8.240 nan 0.000 0.549 180 G N 1.550 110.395 108.800 0.075 0.000 2.155 180 G HA2 0.052 4.017 3.960 0.007 0.000 0.257 180 G HA3 0.052 4.017 3.960 0.007 0.000 0.257 180 G C 0.537 175.357 174.900 -0.133 0.000 0.983 180 G CA 0.175 45.264 45.100 -0.018 0.000 0.676 180 G HN 1.907 nan 8.290 nan 0.000 0.528 181 A N -1.967 120.766 122.820 -0.146 0.000 1.658 181 A HA 0.262 4.587 4.320 0.007 0.000 0.220 181 A C 1.999 179.358 177.584 -0.376 0.000 1.266 181 A CA 1.814 53.634 52.037 -0.362 0.000 0.697 181 A CB -1.173 17.299 19.000 -0.880 0.000 1.180 181 A HN 2.249 nan 8.150 nan 0.000 0.226 182 G N 2.751 111.488 108.800 -0.105 0.000 2.524 182 G HA2 0.301 4.265 3.960 0.007 0.000 0.210 182 G HA3 0.301 4.265 3.960 0.007 0.000 0.210 182 G C 1.149 175.977 174.900 -0.120 0.000 1.187 182 G CA 0.710 45.752 45.100 -0.096 0.000 0.825 182 G HN 2.289 nan 8.290 nan 0.000 0.558 183 M N -0.119 119.434 119.600 -0.078 0.000 2.237 183 M HA -0.216 4.269 4.480 0.007 0.000 0.198 183 M C -0.537 175.708 176.300 -0.092 0.000 0.321 183 M CA 1.146 56.391 55.300 -0.093 0.000 0.398 183 M CB -2.033 30.478 32.600 -0.147 0.000 1.251 183 M HN 0.334 nan 8.290 nan 0.000 0.921 184 N N -0.554 118.090 118.700 -0.094 0.000 3.547 184 N HA 0.278 5.022 4.740 0.007 0.000 0.203 184 N C -2.535 172.849 175.510 -0.211 0.000 1.410 184 N CA -0.940 52.049 53.050 -0.103 0.000 0.811 184 N CB 1.256 39.730 38.487 -0.021 0.000 1.665 184 N HN -0.167 nan 8.380 nan 0.000 0.686 185 P HA -0.183 nan 4.420 nan 0.000 0.218 185 P C 1.082 178.041 177.300 -0.568 0.000 1.154 185 P CA 2.258 64.758 63.100 -1.000 0.000 0.872 185 P CB 0.367 31.119 31.700 -1.580 0.000 0.790 186 A N -0.809 121.871 122.820 -0.234 0.000 1.930 186 A HA -0.195 4.130 4.320 0.007 0.000 0.217 186 A C 2.382 180.062 177.584 0.160 0.000 1.175 186 A CA 1.216 53.291 52.037 0.062 0.000 0.627 186 A CB -0.944 18.105 19.000 0.082 0.000 0.815 186 A HN -0.002 nan 8.150 nan 0.000 0.443 187 R N 0.046 120.617 120.500 0.119 0.000 2.092 187 R HA -0.048 4.297 4.340 0.007 0.000 0.231 187 R C 1.997 178.348 176.300 0.085 0.000 1.119 187 R CA 1.751 57.963 56.100 0.187 0.000 0.970 187 R CB -0.361 30.088 30.300 0.247 0.000 0.864 187 R HN 0.492 nan 8.270 nan 0.000 0.440 188 S N 0.279 115.993 115.700 0.023 0.000 2.414 188 S HA -0.055 4.419 4.470 0.007 0.000 0.227 188 S C 1.353 176.095 174.600 0.237 0.000 1.022 188 S CA 0.581 58.787 58.200 0.010 0.000 0.958 188 S CB -0.250 62.901 63.200 -0.083 0.000 0.797 188 S HN 0.314 nan 8.310 nan 0.000 0.493 189 F N 3.049 123.115 119.950 0.194 0.000 2.060 189 F HA -0.010 4.520 4.527 0.005 0.000 0.295 189 F C 2.357 178.162 175.800 0.009 0.000 1.120 189 F CA 0.937 59.079 58.000 0.237 0.000 1.205 189 F CB -1.094 38.182 39.000 0.461 0.000 0.986 189 F HN 0.163 nan 8.300 nan 0.000 0.470 190 A N 1.683 124.515 122.820 0.021 0.000 1.882 190 A HA -0.265 4.060 4.320 0.007 0.000 0.220 190 A C -0.079 177.352 177.584 -0.255 0.000 1.253 190 A CA 2.686 54.646 52.037 -0.129 0.000 0.664 190 A CB -2.570 16.444 19.000 0.025 0.000 0.838 190 A HN 0.444 nan 8.150 nan 0.000 0.460 191 P HA -0.080 nan 4.420 nan 0.000 0.219 191 P C 1.555 178.632 177.300 -0.371 0.000 1.150 191 P CA 1.847 64.813 63.100 -0.224 0.000 0.814 191 P CB -0.193 31.414 31.700 -0.155 0.000 0.787 192 A N 0.338 122.829 122.820 -0.548 0.000 1.883 192 A HA -0.173 4.152 4.320 0.007 0.000 0.217 192 A C 2.363 179.279 177.584 -1.113 0.000 1.186 192 A CA 1.536 53.013 52.037 -0.933 0.000 0.624 192 A CB -1.657 16.493 19.000 -1.416 0.000 0.822 192 A HN 0.215 nan 8.150 nan 0.000 0.444 193 I N -0.451 119.550 120.570 -0.947 0.000 2.163 193 I HA -0.196 3.979 4.170 0.007 0.000 0.240 193 I C 2.292 178.248 176.117 -0.267 0.000 1.081 193 I CA 1.161 62.172 61.300 -0.482 0.000 1.353 193 I CB -0.109 37.581 38.000 -0.518 0.000 1.054 193 I HN 0.337 nan 8.210 nan 0.000 0.407 194 L N -0.000 121.047 121.223 -0.293 0.000 1.970 194 L HA -0.231 4.113 4.340 0.007 0.000 0.212 194 L C 2.456 179.217 176.870 -0.180 0.000 1.071 194 L CA 2.087 56.792 54.840 -0.225 0.000 0.751 194 L CB -1.367 40.550 42.059 -0.235 0.000 0.889 194 L HN 0.222 nan 8.230 nan 0.000 0.432 195 T N -0.922 113.520 114.554 -0.187 0.000 3.051 195 T HA -0.080 4.274 4.350 0.007 0.000 0.269 195 T C 1.002 175.633 174.700 -0.116 0.000 1.127 195 T CA 0.387 62.408 62.100 -0.131 0.000 1.107 195 T CB -0.140 68.641 68.868 -0.145 0.000 0.898 195 T HN 0.270 nan 8.240 nan 0.000 0.517 196 R N 0.364 120.779 120.500 -0.142 0.000 4.000 196 R HA -0.151 4.193 4.340 0.007 0.000 0.348 196 R C -0.188 176.137 176.300 0.041 0.000 1.204 196 R CA 0.662 56.765 56.100 0.005 0.000 0.987 196 R CB -1.662 28.668 30.300 0.051 0.000 1.446 196 R HN 0.245 nan 8.270 nan 0.000 0.555 197 N N 0.470 119.079 118.700 -0.152 0.000 2.462 197 N HA 0.146 4.890 4.740 0.007 0.000 0.242 197 N C -0.466 174.910 175.510 -0.224 0.000 1.010 197 N CA -0.282 52.718 53.050 -0.083 0.000 0.939 197 N CB 0.361 38.796 38.487 -0.087 0.000 1.127 197 N HN 0.094 nan 8.380 nan 0.000 0.509 198 F N 0.886 120.841 119.950 0.008 0.000 2.684 198 F HA 0.224 4.756 4.527 0.009 0.000 0.298 198 F C 0.876 176.794 175.800 0.196 0.000 1.120 198 F CA -0.374 57.668 58.000 0.070 0.000 1.332 198 F CB 0.245 39.306 39.000 0.102 0.000 0.986 198 F HN 0.185 nan 8.300 nan 0.000 0.524 199 T N 0.627 115.329 114.554 0.248 0.000 2.902 199 T HA -0.047 4.307 4.350 0.007 0.000 0.301 199 T C 0.821 175.674 174.700 0.255 0.000 1.012 199 T CA 0.259 62.498 62.100 0.232 0.000 1.151 199 T CB -0.038 68.915 68.868 0.142 0.000 0.946 199 T HN 0.488 nan 8.240 nan 0.000 0.542 200 N N 0.192 119.039 118.700 0.244 0.000 2.653 200 N HA -0.293 4.451 4.740 0.007 0.000 0.248 200 N C 0.810 176.326 175.510 0.010 0.000 1.154 200 N CA 0.666 53.738 53.050 0.037 0.000 0.780 200 N CB -0.821 37.663 38.487 -0.006 0.000 1.155 200 N HN 0.706 nan 8.380 nan 0.000 0.570 201 H N 0.357 119.569 119.070 0.236 0.000 2.387 201 H HA -0.165 4.395 4.556 0.007 0.000 0.299 201 H C 1.909 177.494 175.328 0.430 0.000 1.099 201 H CA 2.372 58.668 56.048 0.413 0.000 1.315 201 H CB -0.193 29.892 29.762 0.538 0.000 1.380 201 H HN 0.593 nan 8.280 nan 0.000 0.513 202 W N -0.260 121.218 121.300 0.296 0.000 2.342 202 W HA -0.148 4.514 4.660 0.004 0.000 0.297 202 W C 1.587 178.170 176.519 0.107 0.000 1.213 202 W CA 1.012 58.467 57.345 0.184 0.000 1.251 202 W CB -1.438 28.087 29.460 0.108 0.000 1.136 202 W HN 0.022 nan 8.180 nan 0.000 0.526 203 V N 1.570 120.849 119.914 -1.058 0.000 2.439 203 V HA -0.352 3.772 4.120 0.007 0.000 0.253 203 V C 2.013 177.731 176.094 -0.627 0.000 1.074 203 V CA 2.136 63.793 62.300 -1.072 0.000 1.076 203 V CB -1.221 29.802 31.823 -1.334 0.000 0.664 203 V HN 0.164 nan 8.190 nan 0.000 0.461 204 Y N -3.058 117.098 120.300 -0.240 0.000 2.578 204 Y HA -0.059 4.494 4.550 0.005 0.000 0.297 204 Y C 1.745 177.472 175.900 -0.288 0.000 1.176 204 Y CA 0.574 58.527 58.100 -0.245 0.000 1.315 204 Y CB -0.052 38.240 38.460 -0.280 0.000 1.031 204 Y HN 0.307 nan 8.280 nan 0.000 0.524 205 W N -3.324 117.926 121.300 -0.084 0.000 3.298 205 W HA 0.089 4.755 4.660 0.008 0.000 0.239 205 W C 1.962 178.449 176.519 -0.054 0.000 1.082 205 W CA 0.269 57.585 57.345 -0.049 0.000 1.711 205 W CB -0.610 28.836 29.460 -0.024 0.000 0.944 205 W HN -0.383 nan 8.180 nan 0.000 0.712 206 V N 1.049 121.117 119.914 0.257 0.000 2.233 206 V HA -0.246 3.878 4.120 0.007 0.000 0.247 206 V C 2.355 178.481 176.094 0.053 0.000 1.050 206 V CA 2.387 64.788 62.300 0.169 0.000 1.010 206 V CB -1.651 30.358 31.823 0.310 0.000 0.637 206 V HN 0.315 nan 8.190 nan 0.000 0.444 207 G N 0.808 109.606 108.800 -0.003 0.000 2.628 207 G HA2 -0.249 3.715 3.960 0.007 0.000 0.217 207 G HA3 -0.249 3.715 3.960 0.007 0.000 0.217 207 G C -0.229 174.644 174.900 -0.045 0.000 1.240 207 G CA 1.495 46.565 45.100 -0.049 0.000 0.792 207 G HN 0.509 nan 8.290 nan 0.000 0.593 208 P HA -0.013 nan 4.420 nan 0.000 0.218 208 P C 2.048 179.299 177.300 -0.082 0.000 1.148 208 P CA 0.696 63.758 63.100 -0.063 0.000 0.822 208 P CB -0.023 31.623 31.700 -0.090 0.000 0.784 209 V N -0.701 119.136 119.914 -0.128 0.000 2.379 209 V HA -0.192 3.932 4.120 0.007 0.000 0.245 209 V C 2.282 178.230 176.094 -0.243 0.000 1.044 209 V CA 1.495 63.598 62.300 -0.329 0.000 1.036 209 V CB -0.862 30.704 31.823 -0.428 0.000 0.664 209 V HN 0.052 nan 8.190 nan 0.000 0.453 210 I N 0.532 121.037 120.570 -0.109 0.000 2.133 210 I HA -0.135 4.039 4.170 0.007 0.000 0.238 210 I C 2.698 178.800 176.117 -0.025 0.000 1.074 210 I CA 1.748 63.028 61.300 -0.034 0.000 1.342 210 I CB -1.148 36.850 38.000 -0.003 0.000 1.053 210 I HN 0.403 nan 8.210 nan 0.000 0.404 211 G N 0.721 109.497 108.800 -0.040 0.000 2.513 211 G HA2 -0.326 3.638 3.960 0.007 0.000 0.219 211 G HA3 -0.326 3.638 3.960 0.007 0.000 0.219 211 G C 1.823 176.678 174.900 -0.075 0.000 1.160 211 G CA 1.159 46.219 45.100 -0.066 0.000 0.767 211 G HN 0.517 nan 8.290 nan 0.000 0.571 212 A N 0.906 123.703 122.820 -0.038 0.000 1.841 212 A HA 0.132 4.456 4.320 0.007 0.000 0.216 212 A C 2.802 180.380 177.584 -0.010 0.000 1.199 212 A CA 2.411 54.431 52.037 -0.028 0.000 0.621 212 A CB -1.403 17.646 19.000 0.082 0.000 0.835 212 A HN 0.696 nan 8.150 nan 0.000 0.445 213 G N -0.312 108.617 108.800 0.214 0.000 2.514 213 G HA2 -0.235 3.729 3.960 0.007 0.000 0.217 213 G HA3 -0.235 3.729 3.960 0.007 0.000 0.217 213 G C 1.463 176.374 174.900 0.019 0.000 1.198 213 G CA 1.378 46.624 45.100 0.244 0.000 0.780 213 G HN 0.370 nan 8.290 nan 0.000 0.565 214 L N 1.636 122.859 121.223 -0.001 0.000 2.013 214 L HA -0.017 4.328 4.340 0.007 0.000 0.212 214 L C 3.030 179.829 176.870 -0.117 0.000 1.073 214 L CA 2.191 56.999 54.840 -0.052 0.000 0.753 214 L CB -1.098 40.917 42.059 -0.073 0.000 0.890 214 L HN 0.257 nan 8.230 nan 0.000 0.432 215 G N -2.563 106.124 108.800 -0.188 0.000 2.432 215 G HA2 -0.269 3.696 3.960 0.007 0.000 0.219 215 G HA3 -0.269 3.696 3.960 0.007 0.000 0.219 215 G C 1.782 176.438 174.900 -0.407 0.000 1.135 215 G CA 0.997 45.933 45.100 -0.273 0.000 0.767 215 G HN 0.460 nan 8.290 nan 0.000 0.550 216 S N -0.152 115.238 115.700 -0.516 0.000 2.338 216 S HA -0.067 4.407 4.470 0.007 0.000 0.218 216 S C 2.393 176.912 174.600 -0.134 0.000 1.032 216 S CA 1.104 58.861 58.200 -0.739 0.000 0.999 216 S CB -0.287 62.613 63.200 -0.501 0.000 0.905 216 S HN 0.094 nan 8.310 nan 0.000 0.439 217 L N 1.703 122.936 121.223 0.016 0.000 1.989 217 L HA -0.044 4.300 4.340 0.007 0.000 0.211 217 L C 2.454 179.427 176.870 0.171 0.000 1.071 217 L CA 1.673 56.641 54.840 0.213 0.000 0.749 217 L CB -1.433 40.713 42.059 0.144 0.000 0.890 217 L HN 0.456 nan 8.230 nan 0.000 0.431 218 L N -1.463 119.795 121.223 0.058 0.000 2.013 218 L HA -0.303 4.041 4.340 0.007 0.000 0.212 218 L C 2.456 179.378 176.870 0.087 0.000 1.073 218 L CA 1.978 56.847 54.840 0.047 0.000 0.753 218 L CB -1.069 40.981 42.059 -0.014 0.000 0.890 218 L HN 0.344 nan 8.230 nan 0.000 0.432 219 Y N 0.422 120.703 120.300 -0.032 0.000 2.114 219 Y HA -0.222 4.332 4.550 0.007 0.000 0.284 219 Y C 2.209 178.139 175.900 0.051 0.000 1.143 219 Y CA 2.007 60.131 58.100 0.040 0.000 1.135 219 Y CB -0.441 38.080 38.460 0.102 0.000 0.980 219 Y HN 0.354 nan 8.280 nan 0.000 0.499 220 D N -0.229 120.209 120.400 0.064 0.000 2.098 220 D HA -0.186 4.458 4.640 0.007 0.000 0.207 220 D C 2.114 178.169 176.300 -0.409 0.000 0.979 220 D CA 2.029 55.863 54.000 -0.276 0.000 0.878 220 D CB -1.006 39.563 40.800 -0.386 0.000 1.028 220 D HN 0.299 nan 8.370 nan 0.000 0.452 221 F N 0.276 120.210 119.950 -0.026 0.000 2.141 221 F HA -0.160 4.371 4.527 0.007 0.000 0.300 221 F C 2.300 178.072 175.800 -0.047 0.000 1.079 221 F CA 0.746 58.724 58.000 -0.037 0.000 1.264 221 F CB -0.697 38.290 39.000 -0.022 0.000 1.011 221 F HN -0.037 nan 8.300 nan 0.000 0.487 222 L N -1.458 119.793 121.223 0.047 0.000 2.814 222 L HA 0.098 4.443 4.340 0.007 0.000 0.182 222 L C 2.232 179.084 176.870 -0.029 0.000 1.386 222 L CA 0.078 54.928 54.840 0.018 0.000 1.190 222 L CB -0.916 41.164 42.059 0.035 0.000 1.399 222 L HN -0.099 nan 8.230 nan 0.000 0.685 223 L N -0.763 120.439 121.223 -0.035 0.000 1.965 223 L HA -0.261 4.084 4.340 0.007 0.000 0.226 223 L C 0.402 177.269 176.870 -0.005 0.000 1.083 223 L CA 1.643 56.471 54.840 -0.020 0.000 0.790 223 L CB -0.139 41.914 42.059 -0.011 0.000 0.898 223 L HN 0.205 nan 8.230 nan 0.000 0.439 224 F N 0.562 120.256 119.950 -0.426 0.000 2.564 224 F HA 0.443 4.974 4.527 0.007 0.000 0.361 224 F C -2.169 173.355 175.800 -0.461 0.000 1.161 224 F CA -3.635 54.104 58.000 -0.435 0.000 1.198 224 F CB 0.065 38.766 39.000 -0.498 0.000 1.424 224 F HN -0.186 nan 8.300 nan 0.000 0.517 225 P HA 0.086 nan 4.420 nan 0.000 0.281 225 P C -0.179 176.789 177.300 -0.554 0.000 1.274 225 P CA -0.093 62.757 63.100 -0.417 0.000 0.794 225 P CB 0.698 32.265 31.700 -0.221 0.000 1.201 226 R N 0.000 120.244 120.500 -0.426 0.000 2.786 226 R HA 0.000 4.344 4.340 0.007 0.000 0.208 226 R CA 0.000 55.886 56.100 -0.356 0.000 0.921 226 R CB 0.000 30.121 30.300 -0.298 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535