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 3cae_1_E DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.311 176.300 0.019 0.000 1.140 17 M CA 0.000 55.321 55.300 0.035 0.000 0.988 17 M CB 0.000 32.621 32.600 0.036 0.000 1.302 18 G N 0.381 109.187 108.800 0.011 0.000 2.422 18 G HA2 -0.070 3.891 3.960 0.001 0.000 0.218 18 G HA3 -0.070 3.891 3.960 0.001 0.000 0.218 18 G C 1.063 175.963 174.900 0.000 0.000 1.140 18 G CA 1.110 46.212 45.100 0.002 0.000 0.775 18 G HN 0.418 nan 8.290 nan 0.000 0.545 19 L N 0.331 121.558 121.223 0.006 0.000 2.044 19 L HA 0.156 4.497 4.340 0.001 0.000 0.205 19 L C 2.584 179.457 176.870 0.006 0.000 1.075 19 L CA 2.012 56.854 54.840 0.004 0.000 0.747 19 L CB -0.513 41.551 42.059 0.009 0.000 0.903 19 L HN 0.313 nan 8.230 nan 0.000 0.435 20 E N -0.675 119.541 120.200 0.026 0.000 2.038 20 E HA -0.295 4.056 4.350 0.001 0.000 0.195 20 E C 1.834 178.432 176.600 -0.004 0.000 1.000 20 E CA 1.515 57.944 56.400 0.049 0.000 0.803 20 E CB -0.129 29.636 29.700 0.108 0.000 0.750 20 E HN 0.591 nan 8.360 nan 0.000 0.448 21 D N 0.514 120.902 120.400 -0.020 0.000 2.103 21 D HA -0.204 4.437 4.640 0.001 0.000 0.190 21 D C 1.673 177.946 176.300 -0.044 0.000 0.997 21 D CA 1.624 55.597 54.000 -0.044 0.000 0.833 21 D CB 0.018 40.799 40.800 -0.032 0.000 0.961 21 D HN 0.027 nan 8.370 nan 0.000 0.447 22 K N -0.159 120.222 120.400 -0.032 0.000 2.020 22 K HA -0.129 4.192 4.320 0.001 0.000 0.212 22 K C 2.322 178.890 176.600 -0.054 0.000 1.050 22 K CA 1.418 57.684 56.287 -0.034 0.000 0.929 22 K CB -0.425 32.061 32.500 -0.024 0.000 0.714 22 K HN 0.088 nan 8.250 nan 0.000 0.443 23 V N 1.938 121.815 119.914 -0.061 0.000 2.324 23 V HA -0.297 3.824 4.120 0.001 0.000 0.250 23 V C 2.460 178.447 176.094 -0.178 0.000 1.060 23 V CA 2.351 64.594 62.300 -0.096 0.000 1.042 23 V CB -0.673 31.103 31.823 -0.078 0.000 0.650 23 V HN 0.428 nan 8.190 nan 0.000 0.450 24 S N -0.287 115.296 115.700 -0.196 0.000 2.371 24 S HA -0.180 4.291 4.470 0.001 0.000 0.224 24 S C 1.886 176.398 174.600 -0.147 0.000 1.029 24 S CA 1.105 59.114 58.200 -0.318 0.000 0.978 24 S CB -0.375 62.734 63.200 -0.152 0.000 0.833 24 S HN 0.588 nan 8.310 nan 0.000 0.466 25 K N 1.394 121.753 120.400 -0.069 0.000 2.020 25 K HA -0.220 4.101 4.320 0.001 0.000 0.212 25 K C 2.598 179.182 176.600 -0.027 0.000 1.050 25 K CA 1.725 57.998 56.287 -0.024 0.000 0.929 25 K CB -0.362 32.125 32.500 -0.022 0.000 0.714 25 K HN 0.528 nan 8.250 nan 0.000 0.443 26 Q N 1.321 121.091 119.800 -0.051 0.000 2.135 26 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 26 Q C 2.093 178.064 176.000 -0.047 0.000 0.981 26 Q CA 1.308 57.086 55.803 -0.043 0.000 0.856 26 Q CB -0.103 28.605 28.738 -0.050 0.000 0.902 26 Q HN 0.362 nan 8.270 nan 0.000 0.425 27 L N 0.430 121.590 121.223 -0.105 0.000 2.046 27 L HA -0.185 4.155 4.340 0.001 0.000 0.208 27 L C 2.417 179.312 176.870 0.040 0.000 1.077 27 L CA 1.529 56.303 54.840 -0.110 0.000 0.747 27 L CB -0.282 41.518 42.059 -0.432 0.000 0.896 27 L HN 0.280 nan 8.230 nan 0.000 0.432 28 E N -0.216 120.032 120.200 0.081 0.000 2.028 28 E HA -0.190 4.161 4.350 0.001 0.000 0.191 28 E C 2.274 178.918 176.600 0.074 0.000 0.988 28 E CA 1.615 58.096 56.400 0.136 0.000 0.799 28 E CB -0.078 29.703 29.700 0.134 0.000 0.755 28 E HN 0.499 nan 8.360 nan 0.000 0.447 29 S N 1.477 117.201 115.700 0.040 0.000 2.374 29 S HA -0.209 4.262 4.470 0.001 0.000 0.227 29 S C 1.740 176.357 174.600 0.028 0.000 1.037 29 S CA 1.222 59.438 58.200 0.027 0.000 1.024 29 S CB -0.306 62.902 63.200 0.013 0.000 0.861 29 S HN 0.131 nan 8.310 nan 0.000 0.456 30 K N 1.042 121.458 120.400 0.028 0.000 2.432 30 K HA 0.194 4.515 4.320 0.001 0.000 0.196 30 K C 1.107 177.732 176.600 0.042 0.000 1.038 30 K CA 0.380 56.684 56.287 0.027 0.000 0.986 30 K CB -0.415 32.096 32.500 0.019 0.000 0.782 30 K HN 0.574 nan 8.250 nan 0.000 0.485 31 G N 2.122 110.958 108.800 0.061 0.000 2.256 31 G HA2 -0.197 3.764 3.960 0.001 0.000 0.272 31 G HA3 -0.197 3.764 3.960 0.001 0.000 0.272 31 G C -0.151 174.804 174.900 0.093 0.000 1.076 31 G CA -0.370 44.773 45.100 0.072 0.000 0.882 31 G HN 0.108 nan 8.290 nan 0.000 0.497 32 I N 0.111 120.762 120.570 0.135 0.000 2.352 32 I HA 0.245 4.416 4.170 0.001 0.000 0.290 32 I C 0.882 177.150 176.117 0.251 0.000 1.036 32 I CA -0.848 60.551 61.300 0.165 0.000 1.336 32 I CB 1.318 39.411 38.000 0.156 0.000 1.407 32 I HN 0.197 nan 8.210 nan 0.000 0.497 33 K N 7.965 128.460 120.400 0.158 0.000 2.127 33 K HA 0.213 4.534 4.320 0.001 0.000 0.261 33 K C -0.411 176.275 176.600 0.143 0.000 1.129 33 K CA -0.236 56.110 56.287 0.098 0.000 0.993 33 K CB -0.103 32.423 32.500 0.043 0.000 1.410 33 K HN 0.445 nan 8.250 nan 0.000 0.380 34 F N 0.086 120.073 119.950 0.061 0.000 2.461 34 F HA 0.519 5.047 4.527 0.001 0.000 0.332 34 F C -0.383 175.481 175.800 0.107 0.000 1.073 34 F CA -1.016 57.033 58.000 0.081 0.000 1.017 34 F CB 0.865 39.916 39.000 0.085 0.000 1.301 34 F HN 0.147 nan 8.300 nan 0.000 0.492 35 E N 0.801 121.145 120.200 0.240 0.000 2.165 35 E HA 0.145 4.496 4.350 0.001 0.000 0.266 35 E C -2.022 174.774 176.600 0.327 0.000 0.889 35 E CA -0.810 55.676 56.400 0.142 0.000 0.756 35 E CB 1.997 31.824 29.700 0.210 0.000 1.131 35 E HN 0.665 nan 8.360 nan 0.000 0.411 36 Y N 2.441 122.815 120.300 0.124 0.000 2.327 36 Y HA 0.045 4.596 4.550 0.002 0.000 0.336 36 Y C 0.441 176.409 175.900 0.113 0.000 1.035 36 Y CA -0.451 57.783 58.100 0.222 0.000 1.165 36 Y CB 0.522 39.122 38.460 0.233 0.000 1.181 36 Y HN 0.624 nan 8.280 nan 0.000 0.494 37 E N 3.339 123.184 120.200 -0.592 0.000 2.162 37 E HA -0.342 4.009 4.350 0.001 0.000 0.209 37 E C 0.562 177.052 176.600 -0.183 0.000 1.328 37 E CA 0.902 57.049 56.400 -0.421 0.000 0.712 37 E CB -0.281 29.048 29.700 -0.618 0.000 1.107 37 E HN 0.669 nan 8.360 nan 0.000 0.347 38 E N -0.611 119.529 120.200 -0.099 0.000 2.452 38 E HA 0.044 4.395 4.350 0.001 0.000 0.197 38 E C -0.567 175.766 176.600 -0.444 0.000 1.022 38 E CA 0.646 56.897 56.400 -0.247 0.000 0.890 38 E CB 0.430 29.996 29.700 -0.224 0.000 0.918 38 E HN 0.353 nan 8.360 nan 0.000 0.496 39 W N 0.613 121.893 121.300 -0.034 0.000 2.998 39 W HA 0.475 5.136 4.660 0.002 0.000 0.335 39 W C -0.536 175.972 176.519 -0.019 0.000 1.110 39 W CA -0.933 56.401 57.345 -0.019 0.000 1.230 39 W CB 1.420 30.875 29.460 -0.008 0.000 1.405 39 W HN -0.395 nan 8.180 nan 0.000 0.493 40 K N 1.699 122.256 120.400 0.262 0.000 2.164 40 K HA 0.647 4.968 4.320 0.001 0.000 0.258 40 K C -0.986 175.713 176.600 0.164 0.000 0.951 40 K CA -1.071 55.309 56.287 0.155 0.000 0.844 40 K CB 2.268 34.820 32.500 0.086 0.000 1.099 40 K HN 0.174 nan 8.250 nan 0.000 0.435 41 V N 4.341 124.339 119.914 0.139 0.000 2.333 41 V HA 0.197 4.318 4.120 0.001 0.000 0.274 41 V C -2.188 173.993 176.094 0.145 0.000 1.028 41 V CA -1.795 60.585 62.300 0.132 0.000 0.851 41 V CB 0.716 32.615 31.823 0.126 0.000 1.000 41 V HN 0.658 nan 8.190 nan 0.000 0.456 42 P HA 0.388 nan 4.420 nan 0.000 0.276 42 P C -1.169 176.176 177.300 0.075 0.000 1.253 42 P CA 0.011 63.123 63.100 0.020 0.000 0.766 42 P CB 0.126 31.832 31.700 0.010 0.000 0.845 43 Y N -0.507 119.798 120.300 0.008 0.000 2.638 43 Y HA 0.772 5.323 4.550 0.001 0.000 0.339 43 Y C -0.892 175.009 175.900 0.001 0.000 1.084 43 Y CA -1.538 56.564 58.100 0.003 0.000 1.068 43 Y CB 1.054 39.515 38.460 0.002 0.000 1.294 43 Y HN 0.305 nan 8.280 nan 0.000 0.480 44 S N 2.232 118.037 115.700 0.174 0.000 2.707 44 S HA 0.371 4.842 4.470 0.001 0.000 0.312 44 S C -1.347 173.373 174.600 0.200 0.000 1.116 44 S CA -0.829 57.400 58.200 0.049 0.000 1.078 44 S CB 1.044 64.252 63.200 0.013 0.000 0.997 44 S HN 0.849 nan 8.310 nan 0.000 0.477 45 N N 3.026 121.849 118.700 0.204 0.000 2.498 45 N HA 0.207 4.948 4.740 0.001 0.000 0.287 45 N C -0.938 174.624 175.510 0.087 0.000 1.097 45 N CA -0.234 52.940 53.050 0.208 0.000 0.973 45 N CB 1.075 39.728 38.487 0.276 0.000 1.153 45 N HN 0.896 nan 8.380 nan 0.000 0.472 46 N N 1.989 120.725 118.700 0.060 0.000 2.372 46 N HA 0.191 4.932 4.740 0.001 0.000 0.291 46 N C -1.021 174.501 175.510 0.019 0.000 1.024 46 N CA -0.310 52.755 53.050 0.026 0.000 0.873 46 N CB 1.454 39.947 38.487 0.011 0.000 1.206 46 N HN 0.404 nan 8.380 nan 0.000 0.486 47 Q N 0.894 120.699 119.800 0.009 0.000 2.199 47 Q HA 0.388 4.729 4.340 0.001 0.000 0.232 47 Q C -0.568 175.425 176.000 -0.011 0.000 0.969 47 Q CA -0.299 55.510 55.803 0.011 0.000 0.925 47 Q CB 1.061 29.807 28.738 0.013 0.000 1.198 47 Q HN 0.593 nan 8.270 nan 0.000 0.494 48 Q N 0.299 120.098 119.800 -0.001 0.000 2.340 48 Q HA 0.481 4.821 4.340 0.001 0.000 0.268 48 Q C -1.161 174.805 176.000 -0.057 0.000 1.031 48 Q CA -0.373 55.390 55.803 -0.067 0.000 0.804 48 Q CB 1.554 30.272 28.738 -0.033 0.000 1.286 48 Q HN 0.582 nan 8.270 nan 0.000 0.448 49 N N 1.284 119.867 118.700 -0.195 0.000 2.362 49 N HA 0.490 5.231 4.740 0.001 0.000 0.299 49 N C -1.681 173.637 175.510 -0.320 0.000 1.170 49 N CA -0.528 52.461 53.050 -0.102 0.000 0.825 49 N CB 1.421 39.868 38.487 -0.067 0.000 1.299 49 N HN 0.342 nan 8.380 nan 0.000 0.502 50 Y N -0.054 120.206 120.300 -0.066 0.000 2.462 50 Y HA 0.357 4.908 4.550 0.002 0.000 0.346 50 Y C -0.222 175.601 175.900 -0.128 0.000 0.976 50 Y CA -0.700 57.342 58.100 -0.097 0.000 1.044 50 Y CB 2.023 40.435 38.460 -0.080 0.000 1.230 50 Y HN 0.333 nan 8.280 nan 0.000 0.455 51 S N 1.069 116.708 115.700 -0.102 0.000 2.451 51 S HA 0.331 4.802 4.470 0.001 0.000 0.301 51 S C -0.645 173.839 174.600 -0.193 0.000 1.116 51 S CA -1.085 56.973 58.200 -0.237 0.000 1.093 51 S CB 0.857 63.672 63.200 -0.642 0.000 1.017 51 S HN 0.600 nan 8.310 nan 0.000 0.482 52 S N 2.912 118.588 115.700 -0.040 0.000 2.498 52 S HA 0.283 4.754 4.470 0.001 0.000 0.314 52 S C -0.331 174.357 174.600 0.146 0.000 1.141 52 S CA -0.477 57.746 58.200 0.039 0.000 1.087 52 S CB -0.461 62.769 63.200 0.051 0.000 1.178 52 S HN 0.753 nan 8.310 nan 0.000 0.533 53 H N 1.345 120.443 119.070 0.048 0.000 2.615 53 H HA 0.708 5.265 4.556 0.001 0.000 0.346 53 H C 0.245 175.603 175.328 0.050 0.000 1.200 53 H CA -1.006 55.068 56.048 0.043 0.000 1.264 53 H CB 1.856 31.641 29.762 0.039 0.000 1.699 53 H HN 0.706 nan 8.280 nan 0.000 0.567 54 T N -0.959 113.695 114.554 0.167 0.000 2.916 54 T HA 0.288 4.639 4.350 0.001 0.000 0.298 54 T C -1.399 173.378 174.700 0.128 0.000 1.031 54 T CA -0.810 61.356 62.100 0.110 0.000 0.993 54 T CB 1.500 70.401 68.868 0.056 0.000 1.045 54 T HN 0.423 nan 8.240 nan 0.000 0.454 55 Y N 1.289 121.555 120.300 -0.056 0.000 2.602 55 Y HA 0.725 5.276 4.550 0.002 0.000 0.330 55 Y C -0.448 175.381 175.900 -0.119 0.000 1.114 55 Y CA -0.967 57.077 58.100 -0.093 0.000 1.182 55 Y CB 2.367 40.748 38.460 -0.132 0.000 1.305 55 Y HN 0.875 nan 8.280 nan 0.000 0.502 56 T N 5.219 119.263 114.554 -0.850 0.000 3.313 56 T HA 0.292 4.643 4.350 0.001 0.000 0.333 56 T C -2.811 171.431 174.700 -0.763 0.000 0.904 56 T CA -0.928 60.802 62.100 -0.616 0.000 1.079 56 T CB 1.048 69.714 68.868 -0.336 0.000 1.017 56 T HN 0.357 nan 8.240 nan 0.000 0.471 57 P HA 0.116 nan 4.420 nan 0.000 0.270 57 P C 0.633 177.804 177.300 -0.214 0.000 1.221 57 P CA -0.110 62.811 63.100 -0.298 0.000 0.788 57 P CB 0.766 32.456 31.700 -0.017 0.000 0.904 58 D N -0.147 120.138 120.400 -0.191 0.000 2.106 58 D HA 0.030 4.670 4.640 0.001 0.000 0.203 58 D C 0.382 176.340 176.300 -0.570 0.000 0.977 58 D CA 1.474 55.208 54.000 -0.443 0.000 0.844 58 D CB -0.021 40.461 40.800 -0.531 0.000 1.002 58 D HN 0.284 nan 8.370 nan 0.000 0.461 59 F N -0.264 119.735 119.950 0.081 0.000 2.561 59 F HA 0.403 4.930 4.527 0.001 0.000 0.321 59 F C -0.215 175.631 175.800 0.076 0.000 1.065 59 F CA -1.203 56.840 58.000 0.072 0.000 0.934 59 F CB 1.831 40.862 39.000 0.052 0.000 1.215 59 F HN -0.299 nan 8.300 nan 0.000 0.471 60 L N 4.251 125.592 121.223 0.198 0.000 2.366 60 L HA 0.498 4.839 4.340 0.001 0.000 0.266 60 L C -0.962 175.873 176.870 -0.059 0.000 1.010 60 L CA -0.469 54.322 54.840 -0.081 0.000 0.879 60 L CB 0.311 42.301 42.059 -0.115 0.000 1.228 60 L HN 0.494 nan 8.230 nan 0.000 0.439 61 L N 6.194 127.373 121.223 -0.073 0.000 2.467 61 L HA 0.200 4.541 4.340 0.001 0.000 0.270 61 L C -1.005 175.827 176.870 -0.064 0.000 1.205 61 L CA -1.295 53.522 54.840 -0.039 0.000 0.828 61 L CB 0.106 42.159 42.059 -0.010 0.000 1.101 61 L HN 0.421 nan 8.230 nan 0.000 0.479 62 P HA -0.170 nan 4.420 nan 0.000 0.216 62 P C 0.663 177.950 177.300 -0.021 0.000 1.150 62 P CA 1.267 64.358 63.100 -0.015 0.000 0.843 62 P CB -0.035 31.661 31.700 -0.007 0.000 0.787 63 N N -1.765 116.917 118.700 -0.030 0.000 2.449 63 N HA 0.076 4.817 4.740 0.001 0.000 0.191 63 N C 1.264 176.736 175.510 -0.063 0.000 1.161 63 N CA 0.998 54.029 53.050 -0.031 0.000 0.863 63 N CB -0.697 37.779 38.487 -0.018 0.000 0.980 63 N HN 0.234 nan 8.380 nan 0.000 0.458 64 G N 0.280 109.010 108.800 -0.118 0.000 2.475 64 G HA2 -0.256 3.704 3.960 0.001 0.000 0.209 64 G HA3 -0.256 3.704 3.960 0.001 0.000 0.209 64 G C 0.034 174.745 174.900 -0.315 0.000 1.127 64 G CA -0.100 44.878 45.100 -0.203 0.000 0.681 64 G HN 0.338 nan 8.290 nan 0.000 0.517 65 I N 1.763 122.226 120.570 -0.177 0.000 3.076 65 I HA 0.056 4.227 4.170 0.001 0.000 0.321 65 I C 0.106 176.122 176.117 -0.168 0.000 1.216 65 I CA 0.827 62.048 61.300 -0.131 0.000 1.460 65 I CB 0.022 37.957 38.000 -0.109 0.000 1.313 65 I HN 0.114 nan 8.210 nan 0.000 0.546 66 F N 5.798 125.741 119.950 -0.011 0.000 2.388 66 F HA 0.370 4.898 4.527 0.001 0.000 0.358 66 F C 0.043 175.884 175.800 0.069 0.000 1.122 66 F CA -0.667 57.353 58.000 0.034 0.000 1.056 66 F CB 1.328 40.334 39.000 0.010 0.000 1.155 66 F HN 0.035 nan 8.300 nan 0.000 0.461 67 V N 2.480 122.580 119.914 0.309 0.000 2.398 67 V HA 0.428 4.549 4.120 0.001 0.000 0.286 67 V C -0.418 175.851 176.094 0.292 0.000 1.026 67 V CA -0.806 61.682 62.300 0.313 0.000 0.868 67 V CB 1.392 33.442 31.823 0.377 0.000 0.982 67 V HN 0.635 nan 8.190 nan 0.000 0.443 68 E N 3.455 123.773 120.200 0.197 0.000 2.158 68 E HA 0.545 4.896 4.350 0.001 0.000 0.271 68 E C -0.093 176.516 176.600 0.014 0.000 0.911 68 E CA -0.371 56.089 56.400 0.100 0.000 0.767 68 E CB 1.547 31.349 29.700 0.169 0.000 1.120 68 E HN 0.865 nan 8.360 nan 0.000 0.405 69 T N 2.000 116.566 114.554 0.020 0.000 2.909 69 T HA 0.602 4.953 4.350 0.001 0.000 0.289 69 T C -0.214 174.427 174.700 -0.099 0.000 1.005 69 T CA -0.895 61.195 62.100 -0.016 0.000 1.084 69 T CB 1.193 70.122 68.868 0.103 0.000 0.975 69 T HN 0.303 nan 8.240 nan 0.000 0.509 70 K N 0.889 121.188 120.400 -0.169 0.000 2.581 70 K HA 0.599 4.920 4.320 0.001 0.000 0.249 70 K C 0.560 177.224 176.600 0.107 0.000 0.966 70 K CA -0.375 55.848 56.287 -0.107 0.000 0.811 70 K CB 1.357 33.609 32.500 -0.414 0.000 1.223 70 K HN 0.746 nan 8.250 nan 0.000 0.438 71 G N 2.491 111.381 108.800 0.150 0.000 2.535 71 G HA2 0.064 4.024 3.960 0.001 0.000 0.210 71 G HA3 0.064 4.024 3.960 0.001 0.000 0.210 71 G C -0.688 174.402 174.900 0.317 0.000 1.593 71 G CA -0.096 45.125 45.100 0.202 0.000 0.948 71 G HN 0.455 nan 8.290 nan 0.000 0.476 72 L N 0.513 121.898 121.223 0.270 0.000 2.315 72 L HA 0.429 4.770 4.340 0.001 0.000 0.283 72 L C -1.170 175.918 176.870 0.363 0.000 1.089 72 L CA -1.303 53.741 54.840 0.340 0.000 0.833 72 L CB 0.677 42.867 42.059 0.217 0.000 1.170 72 L HN 0.341 nan 8.230 nan 0.000 0.442 73 W N 6.796 128.150 121.300 0.090 0.000 2.292 73 W HA 0.327 4.987 4.660 0.001 0.000 0.352 73 W C 0.042 176.374 176.519 -0.312 0.000 0.962 73 W CA -0.861 56.296 57.345 -0.313 0.000 1.496 73 W CB 0.007 28.916 29.460 -0.920 0.000 1.381 73 W HN 0.521 nan 8.180 nan 0.000 0.363 74 E N 1.568 121.721 120.200 -0.079 0.000 2.415 74 E HA -0.107 4.244 4.350 0.001 0.000 0.262 74 E C 1.283 177.622 176.600 -0.436 0.000 1.038 74 E CA 0.156 56.455 56.400 -0.167 0.000 0.921 74 E CB 1.135 30.798 29.700 -0.062 0.000 0.950 74 E HN 0.367 nan 8.360 nan 0.000 0.438 75 S N 2.022 117.514 115.700 -0.348 0.000 2.442 75 S HA -0.147 4.324 4.470 0.001 0.000 0.236 75 S C 0.920 175.323 174.600 -0.329 0.000 1.007 75 S CA 1.307 59.256 58.200 -0.419 0.000 0.965 75 S CB 0.047 63.114 63.200 -0.220 0.000 0.773 75 S HN 0.381 nan 8.310 nan 0.000 0.504 76 D N 1.387 121.656 120.400 -0.218 0.000 2.077 76 D HA -0.139 4.502 4.640 0.001 0.000 0.193 76 D C 1.611 177.824 176.300 -0.145 0.000 0.989 76 D CA 1.169 55.089 54.000 -0.134 0.000 0.831 76 D CB -0.925 39.831 40.800 -0.073 0.000 0.979 76 D HN 0.360 nan 8.370 nan 0.000 0.449 77 D N 0.601 120.915 120.400 -0.144 0.000 2.190 77 D HA -0.127 4.514 4.640 0.001 0.000 0.200 77 D C 2.112 178.340 176.300 -0.120 0.000 0.992 77 D CA 0.542 54.522 54.000 -0.033 0.000 0.854 77 D CB 0.022 40.897 40.800 0.126 0.000 0.936 77 D HN 0.146 nan 8.370 nan 0.000 0.462 78 R N 0.297 120.435 120.500 -0.604 0.000 2.105 78 R HA -0.102 4.239 4.340 0.001 0.000 0.239 78 R C 2.321 178.530 176.300 -0.151 0.000 1.135 78 R CA 0.924 56.560 56.100 -0.773 0.000 0.967 78 R CB -0.080 29.422 30.300 -1.330 0.000 0.861 78 R HN 0.258 nan 8.270 nan 0.000 0.442 79 K N 0.922 121.245 120.400 -0.129 0.000 2.025 79 K HA -0.126 4.195 4.320 0.001 0.000 0.207 79 K C 2.100 178.679 176.600 -0.035 0.000 1.049 79 K CA 1.282 57.535 56.287 -0.057 0.000 0.933 79 K CB -0.093 32.371 32.500 -0.060 0.000 0.714 79 K HN 0.126 nan 8.250 nan 0.000 0.438 80 K N 0.265 120.639 120.400 -0.043 0.000 2.020 80 K HA -0.213 4.108 4.320 0.001 0.000 0.212 80 K C 2.114 178.628 176.600 -0.144 0.000 1.050 80 K CA 1.858 58.084 56.287 -0.101 0.000 0.929 80 K CB -0.347 32.053 32.500 -0.167 0.000 0.714 80 K HN 0.229 nan 8.250 nan 0.000 0.443 81 H N 0.630 119.625 119.070 -0.125 0.000 2.387 81 H HA -0.097 4.460 4.556 0.002 0.000 0.299 81 H C 1.953 177.273 175.328 -0.013 0.000 1.099 81 H CA 1.470 57.491 56.048 -0.044 0.000 1.315 81 H CB -0.221 29.659 29.762 0.198 0.000 1.380 81 H HN 0.075 nan 8.280 nan 0.000 0.513 82 L N -0.386 120.886 121.223 0.082 0.000 2.017 82 L HA -0.193 4.148 4.340 0.001 0.000 0.208 82 L C 2.241 179.107 176.870 -0.006 0.000 1.073 82 L CA 1.029 55.869 54.840 0.000 0.000 0.745 82 L CB -0.545 41.460 42.059 -0.090 0.000 0.894 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 L N -0.217 120.991 121.223 -0.024 0.000 1.970 83 L HA -0.272 4.069 4.340 0.001 0.000 0.212 83 L C 2.577 179.431 176.870 -0.027 0.000 1.071 83 L CA 1.611 56.437 54.840 -0.024 0.000 0.751 83 L CB -0.635 41.409 42.059 -0.025 0.000 0.889 83 L HN 0.230 nan 8.230 nan 0.000 0.432 84 I N -0.541 119.996 120.570 -0.055 0.000 2.194 84 I HA -0.325 3.846 4.170 0.001 0.000 0.246 84 I C 2.845 178.971 176.117 0.015 0.000 1.093 84 I CA 1.291 62.575 61.300 -0.026 0.000 1.355 84 I CB -0.460 37.451 38.000 -0.149 0.000 1.046 84 I HN 0.270 nan 8.210 nan 0.000 0.413 85 R N 0.825 121.334 120.500 0.016 0.000 2.097 85 R HA -0.233 4.108 4.340 0.001 0.000 0.236 85 R C 2.257 178.575 176.300 0.029 0.000 1.135 85 R CA 2.122 58.250 56.100 0.045 0.000 0.934 85 R CB -0.403 29.938 30.300 0.068 0.000 0.846 85 R HN 0.464 nan 8.270 nan 0.000 0.431 86 E N 0.496 120.702 120.200 0.009 0.000 2.007 86 E HA -0.230 4.121 4.350 0.001 0.000 0.194 86 E C 2.164 178.730 176.600 -0.057 0.000 0.999 86 E CA 1.321 57.714 56.400 -0.013 0.000 0.811 86 E CB -0.105 29.588 29.700 -0.011 0.000 0.762 86 E HN 0.352 nan 8.360 nan 0.000 0.450 87 Q N -0.403 119.339 119.800 -0.097 0.000 2.297 87 Q HA -0.116 4.225 4.340 0.001 0.000 0.208 87 Q C 0.309 176.035 176.000 -0.456 0.000 0.981 87 Q CA 0.839 56.492 55.803 -0.251 0.000 0.876 87 Q CB 0.155 28.741 28.738 -0.253 0.000 0.921 87 Q HN 0.352 nan 8.270 nan 0.000 0.446 88 H N -1.088 117.963 119.070 -0.032 0.000 2.511 88 H HA 0.140 4.697 4.556 0.001 0.000 0.228 88 H C -1.895 173.419 175.328 -0.024 0.000 1.424 88 H CA -1.622 54.404 56.048 -0.036 0.000 1.321 88 H CB 1.005 30.732 29.762 -0.059 0.000 1.720 88 H HN 0.153 nan 8.280 nan 0.000 0.512 89 P HA -0.127 nan 4.420 nan 0.000 0.228 89 P C 1.165 178.494 177.300 0.050 0.000 1.151 89 P CA 0.861 63.987 63.100 0.044 0.000 0.770 89 P CB 0.386 32.097 31.700 0.019 0.000 0.786 90 E N -0.005 120.235 120.200 0.066 0.000 2.482 90 E HA -0.002 4.349 4.350 0.001 0.000 0.196 90 E C 0.437 177.069 176.600 0.053 0.000 1.047 90 E CA 0.194 56.625 56.400 0.052 0.000 0.869 90 E CB -0.300 29.434 29.700 0.056 0.000 0.836 90 E HN 0.332 nan 8.360 nan 0.000 0.520 91 L N 1.315 122.578 121.223 0.066 0.000 2.334 91 L HA 0.373 4.714 4.340 0.001 0.000 0.273 91 L C -0.205 176.725 176.870 0.100 0.000 1.013 91 L CA -0.922 53.969 54.840 0.086 0.000 0.816 91 L CB 1.712 43.771 42.059 -0.001 0.000 1.278 91 L HN -0.136 nan 8.230 nan 0.000 0.431 92 D N 3.491 123.991 120.400 0.165 0.000 2.392 92 D HA 0.467 5.108 4.640 0.001 0.000 0.228 92 D C -0.932 175.480 176.300 0.186 0.000 1.074 92 D CA -0.186 53.875 54.000 0.102 0.000 0.838 92 D CB 1.104 41.914 40.800 0.017 0.000 1.067 92 D HN 0.272 nan 8.370 nan 0.000 0.511 93 I N 4.130 124.771 120.570 0.118 0.000 2.439 93 I HA 0.370 4.541 4.170 0.001 0.000 0.285 93 I C 0.450 176.632 176.117 0.108 0.000 1.021 93 I CA -0.690 60.705 61.300 0.158 0.000 1.091 93 I CB 1.592 39.667 38.000 0.124 0.000 1.242 93 I HN 0.037 nan 8.210 nan 0.000 0.439 94 R N 5.870 126.402 120.500 0.055 0.000 2.856 94 R HA 0.805 5.146 4.340 0.001 0.000 0.258 94 R C -0.929 175.432 176.300 0.101 0.000 1.066 94 R CA -1.026 55.064 56.100 -0.016 0.000 1.045 94 R CB 2.419 32.446 30.300 -0.455 0.000 1.178 94 R HN 0.464 nan 8.270 nan 0.000 0.499 95 I N 0.701 121.326 120.570 0.091 0.000 2.608 95 I HA 0.391 4.561 4.170 0.001 0.000 0.295 95 I C -0.861 175.167 176.117 -0.147 0.000 1.049 95 I CA -1.130 60.051 61.300 -0.199 0.000 1.063 95 I CB 2.417 39.967 38.000 -0.749 0.000 1.248 95 I HN 0.146 nan 8.210 nan 0.000 0.424 96 V N 5.800 125.536 119.914 -0.297 0.000 2.443 96 V HA 0.456 4.577 4.120 0.001 0.000 0.293 96 V C -0.630 175.303 176.094 -0.269 0.000 1.021 96 V CA -0.454 61.781 62.300 -0.107 0.000 0.848 96 V CB 1.347 33.194 31.823 0.040 0.000 0.998 96 V HN 0.400 nan 8.190 nan 0.000 0.424 97 F N 1.484 121.467 119.950 0.054 0.000 2.509 97 F HA 0.456 4.985 4.527 0.003 0.000 0.334 97 F C 1.621 177.452 175.800 0.052 0.000 1.060 97 F CA -0.792 57.230 58.000 0.037 0.000 0.997 97 F CB 1.286 40.323 39.000 0.062 0.000 1.271 97 F HN 0.336 nan 8.300 nan 0.000 0.488 98 S N -0.684 115.179 115.700 0.272 0.000 2.522 98 S HA 0.037 4.508 4.470 0.001 0.000 0.227 98 S C 0.251 174.926 174.600 0.124 0.000 0.986 98 S CA 0.671 58.964 58.200 0.154 0.000 0.929 98 S CB -0.127 63.147 63.200 0.123 0.000 0.769 98 S HN 0.499 nan 8.310 nan 0.000 0.529 99 S N 0.452 116.246 115.700 0.158 0.000 2.511 99 S HA 0.182 4.653 4.470 0.001 0.000 0.283 99 S C 0.284 174.820 174.600 -0.107 0.000 1.078 99 S CA -0.350 57.863 58.200 0.023 0.000 0.994 99 S CB 0.773 63.937 63.200 -0.060 0.000 1.171 99 S HN 0.165 nan 8.310 nan 0.000 0.444 100 S N 4.455 120.080 115.700 -0.125 0.000 2.650 100 S HA 0.203 4.674 4.470 0.001 0.000 0.219 100 S C 1.442 175.820 174.600 -0.370 0.000 0.960 100 S CA -0.156 57.787 58.200 -0.429 0.000 0.925 100 S CB -0.052 63.052 63.200 -0.160 0.000 0.775 100 S HN 0.600 nan 8.310 nan 0.000 0.525 101 R N 1.120 121.455 120.500 -0.274 0.000 2.156 101 R HA 0.164 4.504 4.340 0.001 0.000 0.207 101 R C 0.241 176.330 176.300 -0.352 0.000 1.040 101 R CA 0.492 56.448 56.100 -0.241 0.000 1.013 101 R CB -0.963 29.248 30.300 -0.148 0.000 0.931 101 R HN 0.406 nan 8.270 nan 0.000 0.465 102 T N 2.710 116.965 114.554 -0.498 0.000 2.923 102 T HA -0.073 4.278 4.350 0.001 0.000 0.309 102 T C 0.450 174.675 174.700 -0.792 0.000 1.059 102 T CA 0.713 62.401 62.100 -0.687 0.000 1.133 102 T CB 0.498 68.790 68.868 -0.960 0.000 1.053 102 T HN -0.128 nan 8.240 nan 0.000 0.530 103 K N 2.965 123.065 120.400 -0.500 0.000 2.174 103 K HA 0.258 4.579 4.320 0.001 0.000 0.275 103 K C 1.604 178.095 176.600 -0.181 0.000 1.015 103 K CA -0.452 55.637 56.287 -0.331 0.000 0.933 103 K CB 0.993 33.316 32.500 -0.295 0.000 1.025 103 K HN 0.487 nan 8.250 nan 0.000 0.463 104 L N 1.842 123.055 121.223 -0.017 0.000 2.103 104 L HA -0.239 4.102 4.340 0.001 0.000 0.215 104 L C 0.664 177.667 176.870 0.221 0.000 1.080 104 L CA 1.602 56.560 54.840 0.197 0.000 0.764 104 L CB -0.709 41.450 42.059 0.166 0.000 0.890 104 L HN 0.679 nan 8.230 nan 0.000 0.435 105 Y N -5.208 115.129 120.300 0.061 0.000 2.788 105 Y HA 0.454 5.004 4.550 -0.001 0.000 0.335 105 Y C -0.461 175.445 175.900 0.011 0.000 1.287 105 Y CA -2.149 55.971 58.100 0.034 0.000 1.068 105 Y CB 0.295 38.765 38.460 0.017 0.000 1.340 105 Y HN -0.358 nan 8.280 nan 0.000 0.449 106 K N 0.968 121.490 120.400 0.204 0.000 2.511 106 K HA 0.228 4.549 4.320 0.001 0.000 0.280 106 K C 1.036 177.702 176.600 0.109 0.000 1.008 106 K CA 1.561 57.912 56.287 0.106 0.000 1.050 106 K CB 0.161 32.730 32.500 0.115 0.000 0.889 106 K HN 1.216 nan 8.250 nan 0.000 0.484 107 G N 2.120 110.917 108.800 -0.004 0.000 2.186 107 G HA2 -0.306 3.655 3.960 0.001 0.000 0.266 107 G HA3 -0.306 3.655 3.960 0.001 0.000 0.266 107 G C 0.255 175.093 174.900 -0.102 0.000 0.982 107 G CA 0.907 46.002 45.100 -0.007 0.000 0.670 107 G HN 0.593 nan 8.290 nan 0.000 0.533 108 S N 1.223 116.665 115.700 -0.429 0.000 2.488 108 S HA 0.477 4.948 4.470 0.001 0.000 0.278 108 S C -0.393 173.992 174.600 -0.359 0.000 1.259 108 S CA -0.423 57.278 58.200 -0.832 0.000 1.061 108 S CB 1.166 63.326 63.200 -1.735 0.000 0.910 108 S HN 0.236 nan 8.310 nan 0.000 0.491 109 P HA 0.161 nan 4.420 nan 0.000 0.255 109 P C -0.535 176.716 177.300 -0.082 0.000 1.357 109 P CA -0.031 63.013 63.100 -0.094 0.000 0.839 109 P CB -0.114 31.570 31.700 -0.028 0.000 1.356 110 T N -0.239 114.239 114.554 -0.127 0.000 2.881 110 T HA 0.357 4.708 4.350 0.001 0.000 0.290 110 T C -0.088 174.571 174.700 -0.067 0.000 1.000 110 T CA -0.413 61.657 62.100 -0.050 0.000 0.978 110 T CB 1.680 70.575 68.868 0.046 0.000 0.997 110 T HN -0.017 nan 8.240 nan 0.000 0.443 111 S N 2.585 118.260 115.700 -0.042 0.000 2.578 111 S HA 0.413 4.884 4.470 0.001 0.000 0.283 111 S C 1.034 175.666 174.600 0.053 0.000 1.195 111 S CA -0.881 57.270 58.200 -0.082 0.000 1.050 111 S CB 0.566 63.677 63.200 -0.148 0.000 1.012 111 S HN 0.741 nan 8.310 nan 0.000 0.511 112 Y N 1.773 121.971 120.300 -0.170 0.000 2.096 112 Y HA -0.286 4.265 4.550 0.001 0.000 0.276 112 Y C 2.736 178.494 175.900 -0.236 0.000 1.209 112 Y CA 0.826 58.835 58.100 -0.152 0.000 1.137 112 Y CB -0.877 37.269 38.460 -0.523 0.000 0.956 112 Y HN 0.926 nan 8.280 nan 0.000 0.506 113 G N -0.031 108.546 108.800 -0.370 0.000 2.446 113 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 113 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 113 G C 1.263 175.988 174.900 -0.291 0.000 1.168 113 G CA 1.245 45.894 45.100 -0.751 0.000 0.771 113 G HN 0.455 nan 8.290 nan 0.000 0.551 114 E N -0.286 119.875 120.200 -0.065 0.000 2.070 114 E HA -0.187 4.164 4.350 0.001 0.000 0.197 114 E C 2.127 178.812 176.600 0.143 0.000 1.004 114 E CA 0.998 57.426 56.400 0.047 0.000 0.805 114 E CB -0.328 29.404 29.700 0.054 0.000 0.744 114 E HN 0.439 nan 8.360 nan 0.000 0.451 115 F N 1.585 121.589 119.950 0.090 0.000 2.043 115 F HA -0.330 4.197 4.527 0.000 0.000 0.297 115 F C 2.392 178.395 175.800 0.338 0.000 1.118 115 F CA 1.760 59.893 58.000 0.222 0.000 1.202 115 F CB -0.386 38.764 39.000 0.250 0.000 0.965 115 F HN 0.058 nan 8.300 nan 0.000 0.482 116 C N -0.034 119.581 119.300 0.525 0.000 2.422 116 C HA -0.146 4.315 4.460 0.001 0.000 0.279 116 C C 2.523 177.726 174.990 0.355 0.000 1.305 116 C CA 1.159 60.472 59.018 0.492 0.000 1.757 116 C CB -1.391 26.659 27.740 0.516 0.000 1.962 116 C HN 0.534 nan 8.230 nan 0.000 0.499 117 E N 0.753 121.109 120.200 0.260 0.000 2.158 117 E HA -0.152 4.199 4.350 0.001 0.000 0.191 117 E C 2.264 178.898 176.600 0.057 0.000 0.982 117 E CA 0.598 57.123 56.400 0.208 0.000 0.823 117 E CB -0.130 29.691 29.700 0.201 0.000 0.766 117 E HN 0.574 nan 8.360 nan 0.000 0.468 118 K N 0.284 120.645 120.400 -0.065 0.000 2.209 118 K HA -0.151 4.170 4.320 0.001 0.000 0.204 118 K C 0.569 176.874 176.600 -0.492 0.000 1.048 118 K CA 1.289 57.385 56.287 -0.317 0.000 0.940 118 K CB 0.056 32.252 32.500 -0.506 0.000 0.729 118 K HN 0.273 nan 8.250 nan 0.000 0.451 119 H N -1.837 117.198 119.070 -0.058 0.000 2.674 119 H HA 0.254 4.811 4.556 0.001 0.000 0.274 119 H C 0.457 175.814 175.328 0.048 0.000 1.121 119 H CA 0.310 56.335 56.048 -0.037 0.000 1.132 119 H CB 1.394 31.095 29.762 -0.102 0.000 1.606 119 H HN 0.381 nan 8.280 nan 0.000 0.558 120 G N 1.383 110.275 108.800 0.153 0.000 2.221 120 G HA2 -0.292 3.668 3.960 0.001 0.000 0.265 120 G HA3 -0.292 3.668 3.960 0.001 0.000 0.265 120 G C -0.059 174.957 174.900 0.193 0.000 1.041 120 G CA 0.073 45.265 45.100 0.152 0.000 0.807 120 G HN 0.398 nan 8.290 nan 0.000 0.502 121 I N 0.323 121.063 120.570 0.283 0.000 2.315 121 I HA 0.245 4.416 4.170 0.001 0.000 0.291 121 I C 0.686 177.024 176.117 0.369 0.000 1.006 121 I CA -0.564 60.924 61.300 0.313 0.000 1.265 121 I CB 1.119 39.365 38.000 0.410 0.000 1.387 121 I HN -0.011 nan 8.210 nan 0.000 0.475 122 K N 7.212 127.736 120.400 0.206 0.000 2.339 122 K HA 0.384 4.705 4.320 0.001 0.000 0.286 122 K C -0.672 176.112 176.600 0.306 0.000 1.050 122 K CA -0.047 56.323 56.287 0.138 0.000 0.956 122 K CB 0.604 33.026 32.500 -0.130 0.000 0.990 122 K HN 0.408 nan 8.250 nan 0.000 0.475 123 F N 0.270 120.486 119.950 0.444 0.000 2.654 123 F HA 0.885 5.414 4.527 0.002 0.000 0.334 123 F C -0.768 175.347 175.800 0.525 0.000 1.078 123 F CA -1.300 57.018 58.000 0.529 0.000 0.986 123 F CB 1.357 40.721 39.000 0.607 0.000 1.362 123 F HN 0.444 nan 8.300 nan 0.000 0.498 124 A N 0.604 123.741 122.820 0.528 0.000 2.608 124 A HA 0.607 4.928 4.320 0.001 0.000 0.292 124 A C -2.327 175.423 177.584 0.277 0.000 1.066 124 A CA -0.913 51.208 52.037 0.141 0.000 0.676 124 A CB 1.266 20.000 19.000 -0.443 0.000 1.277 124 A HN 0.752 nan 8.150 nan 0.000 0.413 125 D N 1.186 121.676 120.400 0.149 0.000 2.192 125 D HA 0.622 5.263 4.640 0.001 0.000 0.246 125 D C 0.408 176.738 176.300 0.050 0.000 1.042 125 D CA -0.085 54.005 54.000 0.150 0.000 0.847 125 D CB 1.486 42.361 40.800 0.123 0.000 1.186 125 D HN 0.660 nan 8.370 nan 0.000 0.461 126 K N -0.319 120.121 120.400 0.068 0.000 10.883 126 K HA -0.210 4.111 4.320 0.001 0.000 0.526 126 K C -0.225 176.374 176.600 -0.003 0.000 0.382 126 K CA 1.103 57.408 56.287 0.029 0.000 1.943 126 K CB -0.966 31.539 32.500 0.008 0.000 0.766 126 K HN 0.279 nan 8.250 nan 0.000 1.214 127 L N 0.658 121.850 121.223 -0.052 0.000 2.327 127 L HA 0.515 4.856 4.340 0.001 0.000 0.258 127 L C 0.191 176.958 176.870 -0.172 0.000 1.024 127 L CA -0.698 54.088 54.840 -0.090 0.000 0.825 127 L CB 1.210 43.214 42.059 -0.092 0.000 1.386 127 L HN 0.227 nan 8.230 nan 0.000 0.417 128 I N 3.039 123.502 120.570 -0.178 0.000 2.581 128 I HA 0.063 4.234 4.170 0.001 0.000 0.285 128 I C -1.743 174.164 176.117 -0.349 0.000 1.129 128 I CA -1.284 59.863 61.300 -0.256 0.000 1.397 128 I CB 0.253 38.205 38.000 -0.080 0.000 1.399 128 I HN 0.255 nan 8.210 nan 0.000 0.537 129 P HA -0.081 nan 4.420 nan 0.000 0.264 129 P C 0.443 177.567 177.300 -0.294 0.000 1.179 129 P CA 0.142 62.903 63.100 -0.566 0.000 0.763 129 P CB 0.796 31.885 31.700 -1.018 0.000 0.806 130 A N 3.302 126.021 122.820 -0.169 0.000 1.969 130 A HA -0.167 4.154 4.320 0.001 0.000 0.218 130 A C 1.899 179.480 177.584 -0.005 0.000 1.169 130 A CA 1.175 53.171 52.037 -0.069 0.000 0.635 130 A CB -0.728 18.237 19.000 -0.057 0.000 0.810 130 A HN 0.510 nan 8.150 nan 0.000 0.445 131 E N -0.499 119.695 120.200 -0.010 0.000 2.085 131 E HA -0.231 4.120 4.350 0.001 0.000 0.194 131 E C 1.736 178.476 176.600 0.234 0.000 0.994 131 E CA 1.223 57.678 56.400 0.092 0.000 0.801 131 E CB -0.375 29.386 29.700 0.101 0.000 0.743 131 E HN 0.861 nan 8.360 nan 0.000 0.453 132 W N 1.010 122.293 121.300 -0.028 0.000 2.355 132 W HA -0.018 4.643 4.660 0.001 0.000 0.309 132 W C 2.358 178.861 176.519 -0.027 0.000 1.206 132 W CA 0.244 57.574 57.345 -0.025 0.000 1.284 132 W CB -1.133 28.312 29.460 -0.025 0.000 1.145 132 W HN 0.030 nan 8.180 nan 0.000 0.502 133 I N 0.409 121.102 120.570 0.206 0.000 2.264 133 I HA -0.310 3.861 4.170 0.001 0.000 0.248 133 I C 1.855 178.010 176.117 0.063 0.000 1.111 133 I CA 1.584 62.940 61.300 0.094 0.000 1.382 133 I CB -0.664 37.356 38.000 0.033 0.000 1.060 133 I HN -0.031 nan 8.210 nan 0.000 0.418 134 K N 0.566 121.005 120.400 0.066 0.000 2.404 134 K HA 0.116 4.437 4.320 0.001 0.000 0.194 134 K C 0.243 176.870 176.600 0.045 0.000 1.023 134 K CA -0.007 56.305 56.287 0.043 0.000 1.094 134 K CB 0.067 32.586 32.500 0.032 0.000 0.841 134 K HN 0.343 nan 8.250 nan 0.000 0.523 135 E N 3.293 123.531 120.200 0.063 0.000 2.452 135 E HA -0.004 4.347 4.350 0.001 0.000 0.261 135 E C -2.281 174.329 176.600 0.017 0.000 0.987 135 E CA -1.649 54.776 56.400 0.041 0.000 0.926 135 E CB 0.321 30.040 29.700 0.032 0.000 0.934 135 E HN 0.047 nan 8.360 nan 0.000 0.452 136 P HA -0.113 nan 4.420 nan 0.000 0.264 136 P C -0.351 176.947 177.300 -0.003 0.000 1.183 136 P CA 0.429 63.532 63.100 0.004 0.000 0.763 136 P CB 0.585 32.287 31.700 0.005 0.000 0.807 137 K N 3.412 123.811 120.400 -0.002 0.000 2.344 137 K HA 0.028 4.349 4.320 0.001 0.000 0.260 137 K C 0.295 176.891 176.600 -0.006 0.000 0.988 137 K CA 0.187 56.471 56.287 -0.005 0.000 0.909 137 K CB 0.238 32.739 32.500 0.002 0.000 0.968 137 K HN 0.570 nan 8.250 nan 0.000 0.505 138 K N 1.626 122.020 120.400 -0.009 0.000 2.575 138 K HA 0.185 4.506 4.320 0.001 0.000 0.255 138 K C -1.174 175.423 176.600 -0.005 0.000 0.953 138 K CA -1.027 55.256 56.287 -0.006 0.000 0.840 138 K CB 1.250 33.742 32.500 -0.013 0.000 1.303 138 K HN 0.291 nan 8.250 nan 0.000 0.438 139 E N 1.584 121.790 120.200 0.010 0.000 2.565 139 E HA -0.014 4.337 4.350 0.001 0.000 0.268 139 E C -0.591 175.998 176.600 -0.018 0.000 1.000 139 E CA 0.308 56.721 56.400 0.021 0.000 0.964 139 E CB 0.941 30.660 29.700 0.032 0.000 0.955 139 E HN 0.415 nan 8.360 nan 0.000 0.459 140 V N 6.114 125.997 119.914 -0.051 0.000 2.443 140 V HA 0.188 4.309 4.120 0.001 0.000 0.293 140 V C -2.047 173.865 176.094 -0.303 0.000 1.021 140 V CA -1.457 60.696 62.300 -0.245 0.000 0.848 140 V CB 1.892 33.396 31.823 -0.532 0.000 0.998 140 V HN 0.542 nan 8.190 nan 0.000 0.424 141 P HA 0.108 nan 4.420 nan 0.000 0.244 141 P C 0.706 177.947 177.300 -0.098 0.000 1.723 141 P CA -0.009 63.048 63.100 -0.072 0.000 1.110 141 P CB -0.173 31.511 31.700 -0.027 0.000 1.972 142 F N 1.079 121.060 119.950 0.051 0.000 2.346 142 F HA -0.179 4.349 4.527 0.002 0.000 0.301 142 F C 1.878 177.695 175.800 0.029 0.000 1.070 142 F CA 1.261 59.289 58.000 0.047 0.000 1.407 142 F CB -0.613 38.411 39.000 0.040 0.000 1.072 142 F HN 0.192 nan 8.300 nan 0.000 0.543 143 D N 0.007 120.506 120.400 0.164 0.000 2.123 143 D HA -0.088 4.553 4.640 0.001 0.000 0.200 143 D C 1.847 178.185 176.300 0.063 0.000 0.976 143 D CA 0.656 54.718 54.000 0.104 0.000 0.831 143 D CB -0.401 40.449 40.800 0.083 0.000 0.974 143 D HN 0.254 nan 8.370 nan 0.000 0.469 144 R N 0.487 121.010 120.500 0.038 0.000 2.346 144 R HA 0.189 4.530 4.340 0.001 0.000 0.199 144 R C 0.724 177.010 176.300 -0.024 0.000 1.015 144 R CA 0.127 56.239 56.100 0.021 0.000 1.058 144 R CB -0.179 30.135 30.300 0.024 0.000 0.921 144 R HN 0.298 nan 8.270 nan 0.000 0.475 145 L N -0.242 120.977 121.223 -0.006 0.000 2.235 145 L HA 0.489 4.830 4.340 0.001 0.000 0.260 145 L C -0.085 176.804 176.870 0.032 0.000 1.025 145 L CA -1.058 53.770 54.840 -0.021 0.000 0.836 145 L CB 1.613 43.656 42.059 -0.026 0.000 1.395 145 L HN -0.222 nan 8.230 nan 0.000 0.443 146 K N 0.591 121.005 120.400 0.024 0.000 2.375 146 K HA 0.496 4.817 4.320 0.001 0.000 0.249 146 K C -1.167 175.460 176.600 0.045 0.000 0.942 146 K CA -0.881 55.427 56.287 0.035 0.000 0.806 146 K CB 3.011 35.522 32.500 0.018 0.000 1.227 146 K HN 0.428 nan 8.250 nan 0.000 0.430 147 R N 2.521 123.050 120.500 0.048 0.000 2.404 147 R HA 0.135 4.476 4.340 0.001 0.000 0.291 147 R C -0.003 176.310 176.300 0.022 0.000 1.025 147 R CA -0.501 55.627 56.100 0.046 0.000 0.991 147 R CB 0.808 31.133 30.300 0.042 0.000 1.053 147 R HN 0.661 nan 8.270 nan 0.000 0.479 148 K N 0.000 120.409 120.400 0.015 0.000 2.780 148 K HA 0.000 4.321 4.320 0.001 0.000 0.191 148 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 148 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543