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_J 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 0.000 176.313 176.300 0.021 0.000 1.140 17 M CA 0.000 55.327 55.300 0.046 0.000 0.988 17 M CB 0.000 32.632 32.600 0.054 0.000 1.302 18 G N 0.591 109.399 108.800 0.013 0.000 2.434 18 G HA2 -0.086 3.865 3.960 -0.014 0.000 0.214 18 G HA3 -0.086 3.865 3.960 -0.014 0.000 0.214 18 G C 1.072 175.968 174.900 -0.007 0.000 1.202 18 G CA 1.154 46.254 45.100 0.001 0.000 0.788 18 G HN 0.502 nan 8.290 nan 0.000 0.539 19 L N 0.850 122.071 121.223 -0.003 0.000 2.046 19 L HA -0.009 4.322 4.340 -0.014 0.000 0.208 19 L C 2.650 179.509 176.870 -0.019 0.000 1.077 19 L CA 2.142 56.976 54.840 -0.010 0.000 0.747 19 L CB -0.700 41.358 42.059 -0.003 0.000 0.896 19 L HN 0.375 nan 8.230 nan 0.000 0.432 20 E N -0.830 119.370 120.200 -0.001 0.000 2.085 20 E HA -0.256 4.085 4.350 -0.014 0.000 0.194 20 E C 1.802 178.346 176.600 -0.093 0.000 0.994 20 E CA 1.369 57.764 56.400 -0.007 0.000 0.801 20 E CB -0.261 29.491 29.700 0.086 0.000 0.743 20 E HN 0.594 nan 8.360 nan 0.000 0.453 21 D N 0.685 121.044 120.400 -0.067 0.000 2.183 21 D HA -0.100 4.532 4.640 -0.014 0.000 0.203 21 D C 1.721 177.977 176.300 -0.075 0.000 0.969 21 D CA 0.830 54.779 54.000 -0.086 0.000 0.842 21 D CB 0.234 41.008 40.800 -0.044 0.000 0.957 21 D HN 0.065 nan 8.370 nan 0.000 0.484 22 K N 0.158 120.524 120.400 -0.056 0.000 2.002 22 K HA -0.100 4.211 4.320 -0.014 0.000 0.209 22 K C 2.244 178.801 176.600 -0.071 0.000 1.048 22 K CA 0.876 57.133 56.287 -0.049 0.000 0.930 22 K CB -0.143 32.335 32.500 -0.037 0.000 0.714 22 K HN -0.007 nan 8.250 nan 0.000 0.438 23 V N 1.884 121.742 119.914 -0.094 0.000 2.332 23 V HA -0.272 3.839 4.120 -0.014 0.000 0.248 23 V C 2.457 178.424 176.094 -0.212 0.000 1.055 23 V CA 2.294 64.511 62.300 -0.138 0.000 1.038 23 V CB -0.632 31.109 31.823 -0.137 0.000 0.651 23 V HN 0.456 nan 8.190 nan 0.000 0.450 24 S N -0.714 114.854 115.700 -0.220 0.000 2.428 24 S HA -0.150 4.311 4.470 -0.014 0.000 0.230 24 S C 1.888 176.479 174.600 -0.016 0.000 1.014 24 S CA 1.028 59.111 58.200 -0.196 0.000 0.957 24 S CB -0.260 62.824 63.200 -0.194 0.000 0.784 24 S HN 0.599 nan 8.310 nan 0.000 0.499 25 K N 1.290 121.666 120.400 -0.040 0.000 1.984 25 K HA -0.120 4.191 4.320 -0.014 0.000 0.209 25 K C 2.616 179.219 176.600 0.005 0.000 1.046 25 K CA 1.409 57.694 56.287 -0.003 0.000 0.934 25 K CB -0.362 32.127 32.500 -0.018 0.000 0.717 25 K HN 0.541 nan 8.250 nan 0.000 0.438 26 Q N 1.392 121.177 119.800 -0.025 0.000 2.096 26 Q HA -0.241 4.090 4.340 -0.014 0.000 0.208 26 Q C 2.052 178.052 176.000 0.001 0.000 0.993 26 Q CA 1.794 57.585 55.803 -0.020 0.000 0.862 26 Q CB -0.298 28.414 28.738 -0.043 0.000 0.915 26 Q HN 0.316 nan 8.270 nan 0.000 0.416 27 L N 0.225 121.436 121.223 -0.019 0.000 2.046 27 L HA -0.189 4.142 4.340 -0.014 0.000 0.208 27 L C 2.636 179.631 176.870 0.209 0.000 1.077 27 L CA 1.635 56.507 54.840 0.052 0.000 0.747 27 L CB -0.496 41.464 42.059 -0.166 0.000 0.896 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 E N 0.394 120.737 120.200 0.239 0.000 2.031 28 E HA -0.210 4.131 4.350 -0.014 0.000 0.193 28 E C 2.323 178.975 176.600 0.086 0.000 0.994 28 E CA 1.723 58.227 56.400 0.172 0.000 0.800 28 E CB -0.053 29.720 29.700 0.121 0.000 0.752 28 E HN 0.468 nan 8.360 nan 0.000 0.447 29 S N 0.415 116.151 115.700 0.059 0.000 2.353 29 S HA -0.241 4.220 4.470 -0.014 0.000 0.222 29 S C 1.899 176.521 174.600 0.036 0.000 1.035 29 S CA 1.449 59.670 58.200 0.035 0.000 1.025 29 S CB -0.466 62.747 63.200 0.021 0.000 0.902 29 S HN 0.178 nan 8.310 nan 0.000 0.440 30 K N 1.034 121.458 120.400 0.040 0.000 2.442 30 K HA 0.022 4.333 4.320 -0.014 0.000 0.199 30 K C 1.301 177.929 176.600 0.046 0.000 1.044 30 K CA 0.548 56.857 56.287 0.037 0.000 0.941 30 K CB -0.780 31.740 32.500 0.034 0.000 0.759 30 K HN 0.752 nan 8.250 nan 0.000 0.472 31 G N 1.459 110.295 108.800 0.060 0.000 2.147 31 G HA2 -0.200 3.751 3.960 -0.014 0.000 0.244 31 G HA3 -0.200 3.751 3.960 -0.014 0.000 0.244 31 G C -0.006 174.939 174.900 0.074 0.000 1.005 31 G CA -0.221 44.911 45.100 0.054 0.000 0.713 31 G HN 0.150 nan 8.290 nan 0.000 0.515 32 I N 0.924 121.569 120.570 0.126 0.000 2.406 32 I HA 0.193 4.354 4.170 -0.014 0.000 0.293 32 I C 0.990 177.243 176.117 0.227 0.000 1.101 32 I CA -0.522 60.879 61.300 0.169 0.000 1.334 32 I CB 0.647 38.761 38.000 0.190 0.000 1.421 32 I HN 0.177 nan 8.210 nan 0.000 0.513 33 K N 8.127 128.597 120.400 0.116 0.000 2.382 33 K HA 0.233 4.544 4.320 -0.014 0.000 0.286 33 K C -0.865 175.811 176.600 0.127 0.000 1.062 33 K CA 0.006 56.316 56.287 0.037 0.000 1.000 33 K CB 0.211 32.722 32.500 0.018 0.000 0.954 33 K HN 0.488 nan 8.250 nan 0.000 0.470 34 F N 0.623 120.603 119.950 0.050 0.000 2.643 34 F HA 0.466 4.995 4.527 0.002 0.000 0.314 34 F C -1.124 174.739 175.800 0.106 0.000 1.096 34 F CA -1.210 56.833 58.000 0.071 0.000 0.953 34 F CB 1.170 40.208 39.000 0.063 0.000 1.345 34 F HN 0.290 nan 8.300 nan 0.000 0.468 35 E N 1.412 121.867 120.200 0.424 0.000 2.133 35 E HA 0.173 4.514 4.350 -0.014 0.000 0.274 35 E C -1.996 174.915 176.600 0.519 0.000 0.930 35 E CA -0.828 55.780 56.400 0.348 0.000 0.770 35 E CB 1.963 31.855 29.700 0.320 0.000 1.104 35 E HN 0.616 nan 8.360 nan 0.000 0.403 36 Y N 2.508 122.978 120.300 0.283 0.000 2.341 36 Y HA 0.061 4.600 4.550 -0.017 0.000 0.340 36 Y C 0.071 176.052 175.900 0.135 0.000 0.997 36 Y CA -1.191 57.068 58.100 0.265 0.000 1.149 36 Y CB 0.379 39.015 38.460 0.292 0.000 1.171 36 Y HN 0.616 nan 8.280 nan 0.000 0.494 37 E N 3.118 123.125 120.200 -0.321 0.000 2.165 37 E HA -0.343 3.998 4.350 -0.014 0.000 0.203 37 E C 0.532 177.020 176.600 -0.186 0.000 1.335 37 E CA 0.880 57.081 56.400 -0.333 0.000 0.708 37 E CB -0.363 28.965 29.700 -0.620 0.000 1.105 37 E HN 0.686 nan 8.360 nan 0.000 0.346 38 E N -0.269 119.878 120.200 -0.088 0.000 2.201 38 E HA 0.040 4.381 4.350 -0.014 0.000 0.193 38 E C -0.192 176.103 176.600 -0.507 0.000 0.957 38 E CA 0.912 57.144 56.400 -0.282 0.000 0.858 38 E CB 0.373 29.927 29.700 -0.243 0.000 0.816 38 E HN 0.360 nan 8.360 nan 0.000 0.475 39 W N 1.055 122.350 121.300 -0.009 0.000 2.627 39 W HA 0.526 5.175 4.660 -0.018 0.000 0.339 39 W C -0.397 176.120 176.519 -0.004 0.000 1.058 39 W CA -0.810 56.534 57.345 -0.002 0.000 1.223 39 W CB 1.137 30.602 29.460 0.009 0.000 1.389 39 W HN -0.339 nan 8.180 nan 0.000 0.541 40 K N 1.339 121.864 120.400 0.208 0.000 2.221 40 K HA 0.576 4.887 4.320 -0.014 0.000 0.258 40 K C -1.114 175.587 176.600 0.168 0.000 0.944 40 K CA -1.048 55.322 56.287 0.137 0.000 0.823 40 K CB 2.245 34.792 32.500 0.077 0.000 1.113 40 K HN 0.163 nan 8.250 nan 0.000 0.431 41 V N 4.705 124.706 119.914 0.146 0.000 2.334 41 V HA 0.167 4.278 4.120 -0.014 0.000 0.267 41 V C -2.140 174.066 176.094 0.185 0.000 1.040 41 V CA -1.771 60.615 62.300 0.143 0.000 0.866 41 V CB 0.468 32.353 31.823 0.102 0.000 1.019 41 V HN 0.648 nan 8.190 nan 0.000 0.468 42 P HA 0.242 nan 4.420 nan 0.000 0.265 42 P C -0.964 176.433 177.300 0.162 0.000 1.222 42 P CA 0.254 63.423 63.100 0.114 0.000 0.767 42 P CB -0.041 31.700 31.700 0.068 0.000 0.801 43 Y N 0.443 120.753 120.300 0.015 0.000 2.790 43 Y HA 0.837 5.381 4.550 -0.011 0.000 0.323 43 Y C -0.752 175.153 175.900 0.007 0.000 1.230 43 Y CA -1.298 56.808 58.100 0.010 0.000 1.121 43 Y CB 1.161 39.627 38.460 0.010 0.000 1.328 43 Y HN 0.307 nan 8.280 nan 0.000 0.514 44 S N 1.643 117.236 115.700 -0.178 0.000 2.556 44 S HA 0.561 5.023 4.470 -0.014 0.000 0.271 44 S C -2.141 172.418 174.600 -0.068 0.000 1.135 44 S CA -0.671 57.362 58.200 -0.278 0.000 0.858 44 S CB 1.563 64.694 63.200 -0.116 0.000 1.114 44 S HN 0.952 nan 8.310 nan 0.000 0.468 45 N N 1.133 119.773 118.700 -0.100 0.000 2.494 45 N HA 0.384 5.115 4.740 -0.014 0.000 0.270 45 N C -1.078 174.427 175.510 -0.009 0.000 1.285 45 N CA -0.499 52.565 53.050 0.022 0.000 0.812 45 N CB 1.797 40.352 38.487 0.113 0.000 1.557 45 N HN 0.792 nan 8.380 nan 0.000 0.487 46 N N 0.530 119.234 118.700 0.008 0.000 2.235 46 N HA 0.048 4.779 4.740 -0.014 0.000 0.231 46 N C 0.888 176.411 175.510 0.022 0.000 1.177 46 N CA -0.222 52.819 53.050 -0.016 0.000 0.874 46 N CB 0.471 38.923 38.487 -0.058 0.000 1.097 46 N HN 0.460 nan 8.380 nan 0.000 0.518 47 Q N 1.371 121.208 119.800 0.062 0.000 1.978 47 Q HA -0.255 4.077 4.340 -0.014 0.000 0.211 47 Q C 0.021 176.120 176.000 0.166 0.000 1.013 47 Q CA 1.926 57.794 55.803 0.108 0.000 0.869 47 Q CB -0.092 28.699 28.738 0.088 0.000 0.953 47 Q HN 0.837 nan 8.270 nan 0.000 0.415 48 Q N 0.689 120.559 119.800 0.117 0.000 2.730 48 Q HA 0.382 4.713 4.340 -0.014 0.000 0.244 48 Q C -1.176 174.899 176.000 0.125 0.000 1.176 48 Q CA -0.264 55.615 55.803 0.128 0.000 1.024 48 Q CB 0.553 29.328 28.738 0.061 0.000 1.215 48 Q HN 0.107 nan 8.270 nan 0.000 0.542 49 N N 2.383 121.201 118.700 0.196 0.000 2.976 49 N HA 0.125 4.856 4.740 -0.014 0.000 0.220 49 N C -2.060 173.485 175.510 0.058 0.000 1.428 49 N CA -0.280 52.825 53.050 0.092 0.000 0.748 49 N CB 0.925 39.416 38.487 0.006 0.000 1.484 49 N HN 0.409 nan 8.380 nan 0.000 0.578 50 Y N 1.036 121.306 120.300 -0.050 0.000 2.345 50 Y HA 0.260 4.801 4.550 -0.015 0.000 0.331 50 Y C 0.505 176.348 175.900 -0.094 0.000 0.959 50 Y CA -0.841 57.211 58.100 -0.080 0.000 1.204 50 Y CB 1.182 39.599 38.460 -0.072 0.000 1.135 50 Y HN 0.191 nan 8.280 nan 0.000 0.477 51 S N 1.194 116.841 115.700 -0.088 0.000 2.489 51 S HA 0.418 4.880 4.470 -0.014 0.000 0.277 51 S C 0.071 174.552 174.600 -0.198 0.000 1.230 51 S CA -0.999 57.149 58.200 -0.086 0.000 1.053 51 S CB 0.862 64.039 63.200 -0.038 0.000 0.955 51 S HN 0.607 nan 8.310 nan 0.000 0.488 52 S N 2.721 118.414 115.700 -0.011 0.000 2.531 52 S HA 0.359 4.820 4.470 -0.014 0.000 0.279 52 S C -0.374 174.358 174.600 0.219 0.000 1.305 52 S CA -0.491 57.733 58.200 0.039 0.000 1.058 52 S CB -0.158 63.085 63.200 0.073 0.000 0.899 52 S HN 0.876 nan 8.310 nan 0.000 0.493 53 H N 0.387 119.488 119.070 0.052 0.000 2.949 53 H HA 0.743 5.290 4.556 -0.014 0.000 0.310 53 H C -0.388 174.974 175.328 0.056 0.000 1.405 53 H CA -1.218 54.858 56.048 0.047 0.000 1.253 53 H CB 2.150 31.937 29.762 0.043 0.000 1.932 53 H HN 0.838 nan 8.280 nan 0.000 0.602 54 T N -1.378 113.292 114.554 0.194 0.000 2.916 54 T HA 0.358 4.699 4.350 -0.014 0.000 0.305 54 T C -1.705 173.092 174.700 0.161 0.000 1.119 54 T CA -0.879 61.298 62.100 0.129 0.000 1.008 54 T CB 1.758 70.665 68.868 0.065 0.000 1.129 54 T HN 0.559 nan 8.240 nan 0.000 0.480 55 Y N 1.249 121.540 120.300 -0.016 0.000 2.329 55 Y HA 0.552 5.094 4.550 -0.014 0.000 0.328 55 Y C -0.771 175.098 175.900 -0.052 0.000 0.992 55 Y CA -0.608 57.478 58.100 -0.023 0.000 1.151 55 Y CB 1.817 40.261 38.460 -0.026 0.000 1.150 55 Y HN 0.843 nan 8.280 nan 0.000 0.450 56 T N 9.312 123.606 114.554 -0.432 0.000 2.811 56 T HA 0.333 4.674 4.350 -0.014 0.000 0.309 56 T C -2.470 171.882 174.700 -0.579 0.000 1.005 56 T CA -1.150 60.714 62.100 -0.393 0.000 0.955 56 T CB 0.444 69.193 68.868 -0.199 0.000 0.970 56 T HN 0.467 nan 8.240 nan 0.000 0.496 57 P HA 0.132 nan 4.420 nan 0.000 0.269 57 P C 0.749 177.955 177.300 -0.157 0.000 1.217 57 P CA -0.364 62.547 63.100 -0.315 0.000 0.783 57 P CB 0.714 32.448 31.700 0.058 0.000 0.898 58 D N -0.025 120.303 120.400 -0.121 0.000 2.103 58 D HA -0.019 4.612 4.640 -0.014 0.000 0.199 58 D C 0.313 176.265 176.300 -0.580 0.000 0.978 58 D CA 1.652 55.437 54.000 -0.358 0.000 0.829 58 D CB -0.034 40.582 40.800 -0.307 0.000 0.981 58 D HN 0.283 nan 8.370 nan 0.000 0.464 59 F N -0.391 119.596 119.950 0.063 0.000 2.563 59 F HA 0.424 4.942 4.527 -0.015 0.000 0.316 59 F C -0.355 175.433 175.800 -0.020 0.000 1.076 59 F CA -1.188 56.831 58.000 0.032 0.000 0.921 59 F CB 1.835 40.854 39.000 0.032 0.000 1.209 59 F HN -0.322 nan 8.300 nan 0.000 0.462 60 L N 4.142 125.409 121.223 0.072 0.000 2.377 60 L HA 0.587 4.919 4.340 -0.014 0.000 0.270 60 L C -1.288 175.515 176.870 -0.113 0.000 0.991 60 L CA -0.450 54.249 54.840 -0.234 0.000 0.851 60 L CB 0.855 42.716 42.059 -0.330 0.000 1.218 60 L HN 0.520 nan 8.230 nan 0.000 0.420 61 L N 6.653 127.799 121.223 -0.128 0.000 2.418 61 L HA 0.392 4.723 4.340 -0.014 0.000 0.265 61 L C -1.274 175.553 176.870 -0.070 0.000 1.143 61 L CA -1.552 53.256 54.840 -0.053 0.000 0.809 61 L CB 0.252 42.297 42.059 -0.024 0.000 1.124 61 L HN 0.436 nan 8.230 nan 0.000 0.456 62 P HA -0.179 nan 4.420 nan 0.000 0.216 62 P C 0.821 178.116 177.300 -0.010 0.000 1.153 62 P CA 1.371 64.468 63.100 -0.005 0.000 0.858 62 P CB -0.060 31.643 31.700 0.004 0.000 0.789 63 N N -1.215 117.474 118.700 -0.019 0.000 2.585 63 N HA -0.030 4.701 4.740 -0.014 0.000 0.188 63 N C 1.268 176.752 175.510 -0.044 0.000 1.102 63 N CA 1.466 54.504 53.050 -0.019 0.000 0.920 63 N CB -1.227 37.251 38.487 -0.015 0.000 0.963 63 N HN 0.266 nan 8.380 nan 0.000 0.447 64 G N -0.739 108.007 108.800 -0.091 0.000 2.179 64 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.220 64 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.220 64 G C -0.146 174.605 174.900 -0.248 0.000 0.990 64 G CA -0.025 44.977 45.100 -0.164 0.000 0.646 64 G HN 0.362 nan 8.290 nan 0.000 0.517 65 I N 1.414 121.874 120.570 -0.184 0.000 2.533 65 I HA 0.358 4.520 4.170 -0.014 0.000 0.284 65 I C 0.370 176.369 176.117 -0.197 0.000 1.109 65 I CA -0.214 60.999 61.300 -0.145 0.000 1.412 65 I CB 0.286 38.207 38.000 -0.132 0.000 1.396 65 I HN -0.022 nan 8.210 nan 0.000 0.543 66 F N 5.558 125.501 119.950 -0.011 0.000 2.404 66 F HA 0.463 4.982 4.527 -0.014 0.000 0.339 66 F C 0.137 175.989 175.800 0.087 0.000 1.105 66 F CA -0.519 57.510 58.000 0.047 0.000 1.087 66 F CB 1.434 40.453 39.000 0.032 0.000 1.143 66 F HN 0.028 nan 8.300 nan 0.000 0.491 67 V N 1.780 121.895 119.914 0.334 0.000 2.588 67 V HA 0.500 4.611 4.120 -0.014 0.000 0.304 67 V C -0.895 175.417 176.094 0.364 0.000 1.042 67 V CA -0.848 61.656 62.300 0.339 0.000 0.877 67 V CB 1.732 33.761 31.823 0.345 0.000 0.996 67 V HN 0.598 nan 8.190 nan 0.000 0.425 68 E N 3.058 123.416 120.200 0.265 0.000 2.207 68 E HA 0.432 4.773 4.350 -0.014 0.000 0.250 68 E C -0.155 176.520 176.600 0.125 0.000 0.890 68 E CA -0.412 56.111 56.400 0.205 0.000 0.749 68 E CB 1.224 31.075 29.700 0.251 0.000 1.193 68 E HN 0.868 nan 8.360 nan 0.000 0.423 69 T N 1.882 116.551 114.554 0.191 0.000 2.814 69 T HA 0.522 4.864 4.350 -0.014 0.000 0.297 69 T C 0.069 174.834 174.700 0.108 0.000 0.956 69 T CA -0.723 61.466 62.100 0.148 0.000 1.123 69 T CB 0.887 69.903 68.868 0.247 0.000 0.902 69 T HN 0.212 nan 8.240 nan 0.000 0.528 70 K N 2.066 122.513 120.400 0.079 0.000 2.471 70 K HA 0.645 4.956 4.320 -0.014 0.000 0.252 70 K C 0.747 177.478 176.600 0.218 0.000 0.938 70 K CA -0.469 55.899 56.287 0.135 0.000 0.796 70 K CB 1.479 34.007 32.500 0.046 0.000 1.161 70 K HN 0.665 nan 8.250 nan 0.000 0.425 71 G N 2.762 111.684 108.800 0.203 0.000 2.583 71 G HA2 0.037 3.988 3.960 -0.014 0.000 0.215 71 G HA3 0.037 3.988 3.960 -0.014 0.000 0.215 71 G C -0.541 174.521 174.900 0.270 0.000 1.481 71 G CA 0.006 45.230 45.100 0.206 0.000 0.948 71 G HN 0.475 nan 8.290 nan 0.000 0.511 72 L N -0.316 121.052 121.223 0.243 0.000 2.380 72 L HA 0.537 4.869 4.340 -0.014 0.000 0.273 72 L C -1.310 175.748 176.870 0.312 0.000 1.138 72 L CA -0.934 54.083 54.840 0.294 0.000 0.832 72 L CB 1.167 43.347 42.059 0.200 0.000 1.124 72 L HN 0.342 nan 8.230 nan 0.000 0.454 73 W N 6.533 127.801 121.300 -0.053 0.000 2.483 73 W HA 0.410 5.062 4.660 -0.014 0.000 0.291 73 W C -0.285 176.063 176.519 -0.284 0.000 0.997 73 W CA -0.664 56.477 57.345 -0.340 0.000 1.591 73 W CB 0.477 29.441 29.460 -0.827 0.000 1.434 73 W HN 0.541 nan 8.180 nan 0.000 0.420 74 E N 0.794 120.908 120.200 -0.143 0.000 2.416 74 E HA -0.044 4.297 4.350 -0.014 0.000 0.254 74 E C 1.149 177.499 176.600 -0.417 0.000 1.241 74 E CA 0.093 56.387 56.400 -0.177 0.000 0.969 74 E CB 0.891 30.541 29.700 -0.083 0.000 0.999 74 E HN 0.273 nan 8.360 nan 0.000 0.481 75 S N 0.018 115.548 115.700 -0.284 0.000 2.547 75 S HA -0.111 4.351 4.470 -0.014 0.000 0.235 75 S C 0.766 175.174 174.600 -0.321 0.000 0.980 75 S CA 0.938 58.938 58.200 -0.333 0.000 0.941 75 S CB 0.060 63.152 63.200 -0.179 0.000 0.763 75 S HN 0.303 nan 8.310 nan 0.000 0.532 76 D N 0.337 120.577 120.400 -0.268 0.000 2.324 76 D HA 0.019 4.650 4.640 -0.014 0.000 0.212 76 D C 1.312 177.485 176.300 -0.212 0.000 0.984 76 D CA 0.300 54.183 54.000 -0.194 0.000 0.885 76 D CB -0.244 40.488 40.800 -0.114 0.000 0.996 76 D HN 0.347 nan 8.370 nan 0.000 0.505 77 D N 1.101 121.337 120.400 -0.272 0.000 2.264 77 D HA -0.059 4.573 4.640 -0.014 0.000 0.208 77 D C 1.973 178.081 176.300 -0.320 0.000 0.966 77 D CA 0.434 54.321 54.000 -0.189 0.000 0.864 77 D CB 0.314 41.065 40.800 -0.083 0.000 0.933 77 D HN 0.118 nan 8.370 nan 0.000 0.499 78 R N 0.292 120.364 120.500 -0.713 0.000 2.062 78 R HA -0.039 4.292 4.340 -0.014 0.000 0.231 78 R C 2.367 178.521 176.300 -0.243 0.000 1.136 78 R CA 0.886 56.514 56.100 -0.787 0.000 0.948 78 R CB -0.051 29.530 30.300 -1.198 0.000 0.845 78 R HN 0.133 nan 8.270 nan 0.000 0.430 79 K N 0.932 121.203 120.400 -0.216 0.000 2.063 79 K HA -0.197 4.114 4.320 -0.014 0.000 0.208 79 K C 2.147 178.712 176.600 -0.058 0.000 1.048 79 K CA 1.408 57.636 56.287 -0.099 0.000 0.928 79 K CB -0.138 32.304 32.500 -0.098 0.000 0.713 79 K HN 0.079 nan 8.250 nan 0.000 0.442 80 K N 0.529 120.887 120.400 -0.069 0.000 2.063 80 K HA -0.240 4.072 4.320 -0.014 0.000 0.208 80 K C 2.183 178.722 176.600 -0.102 0.000 1.048 80 K CA 1.444 57.688 56.287 -0.072 0.000 0.928 80 K CB -0.142 32.319 32.500 -0.067 0.000 0.713 80 K HN 0.284 nan 8.250 nan 0.000 0.442 81 H N 1.073 120.078 119.070 -0.107 0.000 2.270 81 H HA -0.104 4.444 4.556 -0.015 0.000 0.299 81 H C 2.171 177.485 175.328 -0.024 0.000 1.077 81 H CA 2.070 58.080 56.048 -0.064 0.000 1.294 81 H CB -0.157 29.706 29.762 0.169 0.000 1.371 81 H HN 0.181 nan 8.280 nan 0.000 0.491 82 L N 0.476 121.775 121.223 0.128 0.000 2.081 82 L HA -0.222 4.110 4.340 -0.014 0.000 0.212 82 L C 3.015 179.875 176.870 -0.018 0.000 1.080 82 L CA 0.688 55.564 54.840 0.061 0.000 0.754 82 L CB -0.517 41.559 42.059 0.028 0.000 0.893 82 L HN 0.274 nan 8.230 nan 0.000 0.433 83 L N 0.097 121.297 121.223 -0.039 0.000 1.961 83 L HA -0.241 4.090 4.340 -0.014 0.000 0.210 83 L C 2.574 179.407 176.870 -0.061 0.000 1.072 83 L CA 1.859 56.675 54.840 -0.040 0.000 0.749 83 L CB -0.243 41.790 42.059 -0.043 0.000 0.889 83 L HN 0.196 nan 8.230 nan 0.000 0.432 84 I N -0.621 119.876 120.570 -0.122 0.000 2.399 84 I HA -0.349 3.813 4.170 -0.014 0.000 0.254 84 I C 2.683 178.743 176.117 -0.095 0.000 1.146 84 I CA 1.054 62.285 61.300 -0.115 0.000 1.412 84 I CB -0.403 37.428 38.000 -0.282 0.000 1.076 84 I HN 0.285 nan 8.210 nan 0.000 0.432 85 R N 1.093 121.503 120.500 -0.151 0.000 2.061 85 R HA -0.163 4.168 4.340 -0.014 0.000 0.230 85 R C 2.256 178.532 176.300 -0.040 0.000 1.140 85 R CA 1.669 57.709 56.100 -0.099 0.000 0.940 85 R CB -0.104 30.154 30.300 -0.070 0.000 0.839 85 R HN 0.357 nan 8.270 nan 0.000 0.429 86 E N 0.082 120.262 120.200 -0.033 0.000 2.070 86 E HA -0.276 4.065 4.350 -0.014 0.000 0.197 86 E C 2.145 178.707 176.600 -0.063 0.000 1.004 86 E CA 1.579 57.961 56.400 -0.030 0.000 0.805 86 E CB -0.065 29.627 29.700 -0.014 0.000 0.744 86 E HN 0.458 nan 8.360 nan 0.000 0.451 87 Q N -0.574 119.178 119.800 -0.080 0.000 2.297 87 Q HA -0.046 4.286 4.340 -0.014 0.000 0.204 87 Q C 0.360 176.121 176.000 -0.397 0.000 0.962 87 Q CA 0.687 56.377 55.803 -0.188 0.000 0.879 87 Q CB 0.360 29.019 28.738 -0.131 0.000 0.947 87 Q HN 0.315 nan 8.270 nan 0.000 0.462 88 H N -0.547 118.479 119.070 -0.074 0.000 2.379 88 H HA 0.143 4.691 4.556 -0.014 0.000 0.229 88 H C -1.907 173.375 175.328 -0.078 0.000 1.423 88 H CA -1.560 54.438 56.048 -0.083 0.000 1.375 88 H CB 1.201 30.894 29.762 -0.115 0.000 1.592 88 H HN 0.150 nan 8.280 nan 0.000 0.507 89 P HA -0.108 nan 4.420 nan 0.000 0.229 89 P C 1.263 178.569 177.300 0.010 0.000 1.160 89 P CA 0.790 63.889 63.100 -0.002 0.000 0.777 89 P CB 0.491 32.180 31.700 -0.018 0.000 0.814 90 E N 0.455 120.669 120.200 0.023 0.000 2.482 90 E HA -0.020 4.321 4.350 -0.014 0.000 0.196 90 E C 0.420 177.037 176.600 0.029 0.000 1.047 90 E CA 0.230 56.645 56.400 0.025 0.000 0.869 90 E CB -0.468 29.250 29.700 0.031 0.000 0.836 90 E HN 0.318 nan 8.360 nan 0.000 0.520 91 L N 1.208 122.445 121.223 0.023 0.000 2.344 91 L HA 0.361 4.693 4.340 -0.014 0.000 0.272 91 L C 0.005 176.899 176.870 0.040 0.000 1.035 91 L CA -0.866 53.981 54.840 0.011 0.000 0.807 91 L CB 1.417 43.385 42.059 -0.151 0.000 1.237 91 L HN -0.140 nan 8.230 nan 0.000 0.442 92 D N 3.272 123.753 120.400 0.134 0.000 2.427 92 D HA 0.459 5.090 4.640 -0.014 0.000 0.226 92 D C -0.899 175.510 176.300 0.181 0.000 1.076 92 D CA -0.161 53.897 54.000 0.096 0.000 0.849 92 D CB 0.948 41.770 40.800 0.036 0.000 1.052 92 D HN 0.272 nan 8.370 nan 0.000 0.515 93 I N 3.960 124.594 120.570 0.106 0.000 2.447 93 I HA 0.385 4.546 4.170 -0.014 0.000 0.287 93 I C 0.352 176.556 176.117 0.146 0.000 1.023 93 I CA -0.669 60.735 61.300 0.174 0.000 1.083 93 I CB 1.658 39.742 38.000 0.141 0.000 1.245 93 I HN 0.045 nan 8.210 nan 0.000 0.434 94 R N 5.850 126.395 120.500 0.075 0.000 2.919 94 R HA 0.784 5.115 4.340 -0.014 0.000 0.260 94 R C -1.084 175.260 176.300 0.073 0.000 1.067 94 R CA -1.017 55.077 56.100 -0.010 0.000 1.003 94 R CB 2.538 32.591 30.300 -0.412 0.000 1.192 94 R HN 0.455 nan 8.270 nan 0.000 0.488 95 I N 0.934 121.495 120.570 -0.015 0.000 2.465 95 I HA 0.305 4.466 4.170 -0.014 0.000 0.291 95 I C -0.619 175.360 176.117 -0.231 0.000 1.014 95 I CA -1.091 60.041 61.300 -0.280 0.000 1.093 95 I CB 2.273 39.687 38.000 -0.977 0.000 1.267 95 I HN 0.162 nan 8.210 nan 0.000 0.431 96 V N 6.706 126.529 119.914 -0.152 0.000 2.288 96 V HA 0.320 4.432 4.120 -0.014 0.000 0.266 96 V C -0.005 176.042 176.094 -0.078 0.000 1.048 96 V CA -0.308 61.947 62.300 -0.075 0.000 0.842 96 V CB 0.088 31.903 31.823 -0.014 0.000 1.064 96 V HN 0.433 nan 8.190 nan 0.000 0.472 97 F N 1.986 121.951 119.950 0.025 0.000 2.406 97 F HA 0.142 4.660 4.527 -0.015 0.000 0.327 97 F C 1.808 177.634 175.800 0.044 0.000 1.153 97 F CA 0.052 58.056 58.000 0.007 0.000 1.218 97 F CB 1.235 40.244 39.000 0.015 0.000 1.215 97 F HN 0.387 nan 8.300 nan 0.000 0.570 98 S N 0.100 115.978 115.700 0.296 0.000 2.470 98 S HA -0.058 4.403 4.470 -0.014 0.000 0.225 98 S C 0.294 174.980 174.600 0.144 0.000 1.006 98 S CA 0.628 58.930 58.200 0.170 0.000 0.934 98 S CB 0.035 63.322 63.200 0.144 0.000 0.778 98 S HN 0.481 nan 8.310 nan 0.000 0.517 99 S N 0.335 116.136 115.700 0.169 0.000 2.325 99 S HA 0.171 4.632 4.470 -0.014 0.000 0.228 99 S C 0.596 175.175 174.600 -0.035 0.000 0.942 99 S CA -0.229 58.010 58.200 0.066 0.000 1.070 99 S CB 0.473 63.667 63.200 -0.011 0.000 1.232 99 S HN 0.226 nan 8.310 nan 0.000 0.405 100 S N 3.868 119.591 115.700 0.037 0.000 2.507 100 S HA 0.008 4.470 4.470 -0.014 0.000 0.235 100 S C 1.672 176.168 174.600 -0.173 0.000 0.988 100 S CA 0.060 58.181 58.200 -0.133 0.000 0.944 100 S CB -0.220 63.045 63.200 0.108 0.000 0.762 100 S HN 0.687 nan 8.310 nan 0.000 0.526 101 R N 1.257 121.683 120.500 -0.123 0.000 2.189 101 R HA 0.077 4.408 4.340 -0.014 0.000 0.218 101 R C 0.334 176.485 176.300 -0.249 0.000 1.074 101 R CA 0.568 56.590 56.100 -0.130 0.000 0.991 101 R CB -1.049 29.206 30.300 -0.076 0.000 0.883 101 R HN 0.396 nan 8.270 nan 0.000 0.457 102 T N 2.716 117.017 114.554 -0.422 0.000 2.934 102 T HA 0.004 4.346 4.350 -0.014 0.000 0.306 102 T C 0.529 174.797 174.700 -0.721 0.000 1.042 102 T CA 0.341 62.049 62.100 -0.654 0.000 1.145 102 T CB 0.685 68.911 68.868 -1.069 0.000 0.982 102 T HN -0.092 nan 8.240 nan 0.000 0.544 103 K N 3.037 123.142 120.400 -0.492 0.000 2.154 103 K HA 0.263 4.574 4.320 -0.014 0.000 0.264 103 K C 1.620 178.014 176.600 -0.343 0.000 1.008 103 K CA -0.592 55.479 56.287 -0.360 0.000 0.937 103 K CB 0.548 32.877 32.500 -0.285 0.000 1.002 103 K HN 0.488 nan 8.250 nan 0.000 0.469 104 L N 0.779 121.867 121.223 -0.225 0.000 2.197 104 L HA -0.215 4.116 4.340 -0.014 0.000 0.215 104 L C 0.167 177.067 176.870 0.051 0.000 1.095 104 L CA 1.393 56.201 54.840 -0.053 0.000 0.764 104 L CB -0.684 41.292 42.059 -0.140 0.000 0.897 104 L HN 0.682 nan 8.230 nan 0.000 0.436 105 Y N -4.527 115.757 120.300 -0.027 0.000 2.527 105 Y HA 0.292 4.833 4.550 -0.015 0.000 0.328 105 Y C -0.419 175.454 175.900 -0.044 0.000 1.216 105 Y CA -2.116 55.967 58.100 -0.029 0.000 1.152 105 Y CB 0.146 38.594 38.460 -0.021 0.000 1.342 105 Y HN -0.216 nan 8.280 nan 0.000 0.465 106 K N 1.667 122.133 120.400 0.111 0.000 2.491 106 K HA 0.358 4.669 4.320 -0.014 0.000 0.279 106 K C 1.051 177.728 176.600 0.129 0.000 1.026 106 K CA 1.882 58.196 56.287 0.046 0.000 1.070 106 K CB -0.389 32.137 32.500 0.043 0.000 0.887 106 K HN 1.550 nan 8.250 nan 0.000 0.481 107 G N 1.887 110.698 108.800 0.018 0.000 2.168 107 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.197 107 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.197 107 G C -0.179 174.698 174.900 -0.038 0.000 0.997 107 G CA 0.078 45.218 45.100 0.066 0.000 0.658 107 G HN 0.692 nan 8.290 nan 0.000 0.513 108 S N 0.460 115.974 115.700 -0.309 0.000 2.537 108 S HA 0.772 5.233 4.470 -0.014 0.000 0.301 108 S C -0.816 173.644 174.600 -0.233 0.000 1.092 108 S CA -0.730 57.209 58.200 -0.436 0.000 1.048 108 S CB 2.085 64.694 63.200 -0.986 0.000 1.053 108 S HN 0.053 nan 8.310 nan 0.000 0.501 109 P HA 0.131 nan 4.420 nan 0.000 0.235 109 P C 0.119 177.368 177.300 -0.085 0.000 1.177 109 P CA 0.276 63.324 63.100 -0.087 0.000 0.785 109 P CB -0.080 31.593 31.700 -0.045 0.000 0.885 110 T N 1.135 115.627 114.554 -0.103 0.000 2.889 110 T HA 0.363 4.705 4.350 -0.014 0.000 0.291 110 T C 0.495 175.144 174.700 -0.084 0.000 0.995 110 T CA -0.168 61.901 62.100 -0.051 0.000 1.092 110 T CB 0.972 69.849 68.868 0.015 0.000 0.954 110 T HN 0.133 nan 8.240 nan 0.000 0.506 111 S N 2.123 117.805 115.700 -0.030 0.000 2.704 111 S HA 0.445 4.907 4.470 -0.014 0.000 0.305 111 S C 0.904 175.549 174.600 0.077 0.000 1.107 111 S CA -0.952 57.200 58.200 -0.080 0.000 0.993 111 S CB 0.711 63.843 63.200 -0.114 0.000 1.110 111 S HN 0.726 nan 8.310 nan 0.000 0.534 112 Y N 0.812 121.008 120.300 -0.172 0.000 2.040 112 Y HA -0.187 4.354 4.550 -0.015 0.000 0.275 112 Y C 2.808 178.604 175.900 -0.174 0.000 1.171 112 Y CA 0.905 58.869 58.100 -0.226 0.000 1.123 112 Y CB -0.934 36.986 38.460 -0.900 0.000 0.963 112 Y HN 0.917 nan 8.280 nan 0.000 0.493 113 G N 0.071 108.745 108.800 -0.210 0.000 2.514 113 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.217 113 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.217 113 G C 1.229 176.051 174.900 -0.131 0.000 1.198 113 G CA 1.372 46.152 45.100 -0.535 0.000 0.780 113 G HN 0.449 nan 8.290 nan 0.000 0.565 114 E N -0.425 119.809 120.200 0.057 0.000 2.171 114 E HA -0.165 4.176 4.350 -0.014 0.000 0.197 114 E C 2.025 178.739 176.600 0.191 0.000 0.997 114 E CA 0.927 57.407 56.400 0.132 0.000 0.810 114 E CB -0.237 29.522 29.700 0.098 0.000 0.738 114 E HN 0.510 nan 8.360 nan 0.000 0.467 115 F N 0.977 121.011 119.950 0.139 0.000 2.051 115 F HA -0.241 4.277 4.527 -0.015 0.000 0.296 115 F C 2.272 178.269 175.800 0.329 0.000 1.122 115 F CA 1.347 59.504 58.000 0.260 0.000 1.201 115 F CB -0.593 38.603 39.000 0.327 0.000 0.978 115 F HN 0.004 nan 8.300 nan 0.000 0.472 116 C N 1.036 120.596 119.300 0.433 0.000 2.391 116 C HA -0.225 4.226 4.460 -0.014 0.000 0.276 116 C C 2.702 177.885 174.990 0.321 0.000 1.217 116 C CA 1.682 60.909 59.018 0.348 0.000 1.766 116 C CB -1.310 26.560 27.740 0.217 0.000 2.046 116 C HN 0.579 nan 8.230 nan 0.000 0.475 117 E N 0.312 120.712 120.200 0.333 0.000 2.047 117 E HA -0.218 4.123 4.350 -0.014 0.000 0.191 117 E C 2.230 178.886 176.600 0.093 0.000 0.987 117 E CA 0.949 57.521 56.400 0.285 0.000 0.799 117 E CB -0.252 29.619 29.700 0.285 0.000 0.752 117 E HN 0.605 nan 8.360 nan 0.000 0.449 118 K N 0.508 120.900 120.400 -0.014 0.000 2.063 118 K HA -0.168 4.143 4.320 -0.014 0.000 0.208 118 K C 1.679 178.099 176.600 -0.300 0.000 1.048 118 K CA 1.268 57.445 56.287 -0.184 0.000 0.928 118 K CB 0.011 32.333 32.500 -0.297 0.000 0.713 118 K HN 0.219 nan 8.250 nan 0.000 0.442 119 H N -0.874 118.088 119.070 -0.179 0.000 2.533 119 H HA 0.097 4.644 4.556 -0.015 0.000 0.271 119 H C 0.602 175.923 175.328 -0.012 0.000 1.000 119 H CA 0.798 56.754 56.048 -0.153 0.000 1.149 119 H CB 0.433 30.000 29.762 -0.325 0.000 1.375 119 H HN 0.542 nan 8.280 nan 0.000 0.582 120 G N 1.803 110.666 108.800 0.106 0.000 2.295 120 G HA2 -0.270 3.681 3.960 -0.014 0.000 0.287 120 G HA3 -0.270 3.681 3.960 -0.014 0.000 0.287 120 G C 0.039 175.035 174.900 0.161 0.000 1.055 120 G CA 0.107 45.278 45.100 0.119 0.000 0.922 120 G HN 0.368 nan 8.290 nan 0.000 0.503 121 I N -0.093 120.616 120.570 0.233 0.000 2.354 121 I HA 0.291 4.452 4.170 -0.014 0.000 0.292 121 I C 0.669 176.954 176.117 0.281 0.000 0.989 121 I CA -0.788 60.658 61.300 0.243 0.000 1.188 121 I CB 1.406 39.550 38.000 0.239 0.000 1.342 121 I HN -0.011 nan 8.210 nan 0.000 0.457 122 K N 6.811 127.290 120.400 0.132 0.000 2.322 122 K HA 0.461 4.772 4.320 -0.014 0.000 0.283 122 K C -0.894 175.847 176.600 0.235 0.000 1.042 122 K CA 0.009 56.332 56.287 0.059 0.000 0.958 122 K CB 0.649 33.025 32.500 -0.206 0.000 0.984 122 K HN 0.449 nan 8.250 nan 0.000 0.473 123 F N -0.431 119.701 119.950 0.303 0.000 2.645 123 F HA 0.788 5.306 4.527 -0.015 0.000 0.310 123 F C -1.152 174.788 175.800 0.233 0.000 1.102 123 F CA -1.174 56.975 58.000 0.250 0.000 0.952 123 F CB 1.161 40.164 39.000 0.005 0.000 1.326 123 F HN 0.476 nan 8.300 nan 0.000 0.456 124 A N 0.531 123.484 122.820 0.221 0.000 2.524 124 A HA 0.729 5.040 4.320 -0.014 0.000 0.286 124 A C -1.903 175.743 177.584 0.104 0.000 1.203 124 A CA -0.812 51.188 52.037 -0.062 0.000 0.736 124 A CB 1.560 20.202 19.000 -0.596 0.000 1.322 124 A HN 0.818 nan 8.150 nan 0.000 0.424 125 D N 0.046 120.463 120.400 0.029 0.000 2.498 125 D HA 0.423 5.054 4.640 -0.014 0.000 0.247 125 D C -0.169 176.133 176.300 0.004 0.000 1.070 125 D CA -0.355 53.694 54.000 0.083 0.000 0.842 125 D CB 1.889 42.754 40.800 0.107 0.000 1.361 125 D HN 0.642 nan 8.370 nan 0.000 0.484 126 K N -0.302 120.119 120.400 0.034 0.000 8.476 126 K HA -0.283 4.028 4.320 -0.014 0.000 0.488 126 K C -0.182 176.392 176.600 -0.042 0.000 0.381 126 K CA 1.477 57.769 56.287 0.007 0.000 1.931 126 K CB -0.584 31.916 32.500 -0.000 0.000 0.770 126 K HN 0.311 nan 8.250 nan 0.000 0.953 127 L N 0.050 121.216 121.223 -0.096 0.000 2.333 127 L HA 0.467 4.799 4.340 -0.014 0.000 0.263 127 L C -0.242 176.480 176.870 -0.247 0.000 1.014 127 L CA -0.510 54.239 54.840 -0.151 0.000 0.820 127 L CB 1.573 43.552 42.059 -0.133 0.000 1.352 127 L HN 0.084 nan 8.230 nan 0.000 0.421 128 I N 3.535 123.943 120.570 -0.270 0.000 2.494 128 I HA 0.110 4.271 4.170 -0.014 0.000 0.289 128 I C -1.770 174.113 176.117 -0.390 0.000 1.106 128 I CA -1.352 59.744 61.300 -0.341 0.000 1.369 128 I CB 0.424 38.296 38.000 -0.214 0.000 1.410 128 I HN 0.355 nan 8.210 nan 0.000 0.523 129 P HA -0.108 nan 4.420 nan 0.000 0.266 129 P C 0.411 177.532 177.300 -0.299 0.000 1.180 129 P CA 0.187 62.945 63.100 -0.571 0.000 0.765 129 P CB 0.768 31.860 31.700 -1.014 0.000 0.806 130 A N 3.568 126.281 122.820 -0.179 0.000 1.929 130 A HA -0.167 4.145 4.320 -0.014 0.000 0.216 130 A C 1.821 179.396 177.584 -0.015 0.000 1.176 130 A CA 1.104 53.095 52.037 -0.078 0.000 0.628 130 A CB -0.746 18.215 19.000 -0.065 0.000 0.816 130 A HN 0.586 nan 8.150 nan 0.000 0.444 131 E N -0.183 120.004 120.200 -0.021 0.000 2.070 131 E HA -0.266 4.076 4.350 -0.014 0.000 0.197 131 E C 1.734 178.461 176.600 0.212 0.000 1.004 131 E CA 1.378 57.822 56.400 0.074 0.000 0.805 131 E CB -0.722 29.026 29.700 0.079 0.000 0.744 131 E HN 0.824 nan 8.360 nan 0.000 0.451 132 W N 1.305 122.577 121.300 -0.047 0.000 2.317 132 W HA -0.071 4.581 4.660 -0.014 0.000 0.318 132 W C 2.555 179.049 176.519 -0.042 0.000 1.227 132 W CA 0.432 57.750 57.345 -0.045 0.000 1.269 132 W CB -1.207 28.221 29.460 -0.054 0.000 1.155 132 W HN 0.020 nan 8.180 nan 0.000 0.484 133 I N 0.215 120.908 120.570 0.204 0.000 2.264 133 I HA -0.301 3.861 4.170 -0.014 0.000 0.248 133 I C 1.816 177.970 176.117 0.062 0.000 1.111 133 I CA 1.571 62.927 61.300 0.094 0.000 1.382 133 I CB -0.696 37.328 38.000 0.039 0.000 1.060 133 I HN -0.079 nan 8.210 nan 0.000 0.418 134 K N 1.024 121.461 120.400 0.061 0.000 2.476 134 K HA 0.115 4.427 4.320 -0.014 0.000 0.196 134 K C 0.066 176.689 176.600 0.039 0.000 1.025 134 K CA 0.061 56.372 56.287 0.039 0.000 1.138 134 K CB -0.051 32.466 32.500 0.028 0.000 0.860 134 K HN 0.413 nan 8.250 nan 0.000 0.515 135 E N 2.287 122.515 120.200 0.047 0.000 2.373 135 E HA 0.084 4.425 4.350 -0.014 0.000 0.263 135 E C -2.289 174.318 176.600 0.012 0.000 1.073 135 E CA -2.021 54.395 56.400 0.027 0.000 0.894 135 E CB 0.394 30.103 29.700 0.015 0.000 1.008 135 E HN 0.018 nan 8.360 nan 0.000 0.420 136 P HA -0.022 nan 4.420 nan 0.000 0.267 136 P C -0.777 176.522 177.300 -0.001 0.000 1.205 136 P CA 0.081 63.183 63.100 0.003 0.000 0.765 136 P CB 0.590 32.292 31.700 0.003 0.000 0.828 137 K N 3.971 124.373 120.400 0.003 0.000 2.485 137 K HA 0.047 4.358 4.320 -0.014 0.000 0.277 137 K C 0.344 176.947 176.600 0.005 0.000 0.990 137 K CA 0.060 56.349 56.287 0.003 0.000 0.994 137 K CB 0.301 32.807 32.500 0.010 0.000 0.906 137 K HN 0.491 nan 8.250 nan 0.000 0.488 138 K N 2.469 122.872 120.400 0.004 0.000 2.469 138 K HA 0.312 4.623 4.320 -0.014 0.000 0.254 138 K C -0.846 175.766 176.600 0.020 0.000 0.939 138 K CA -1.156 55.137 56.287 0.009 0.000 0.812 138 K CB 1.484 33.984 32.500 0.000 0.000 1.301 138 K HN 0.294 nan 8.250 nan 0.000 0.433 139 E N 0.919 121.137 120.200 0.029 0.000 2.442 139 E HA 0.106 4.447 4.350 -0.014 0.000 0.260 139 E C -0.585 176.030 176.600 0.025 0.000 1.148 139 E CA -0.120 56.308 56.400 0.047 0.000 0.976 139 E CB 1.042 30.771 29.700 0.049 0.000 0.967 139 E HN 0.390 nan 8.360 nan 0.000 0.454 140 V N 3.674 123.603 119.914 0.026 0.000 2.612 140 V HA 0.194 4.306 4.120 -0.014 0.000 0.301 140 V C -2.229 173.781 176.094 -0.140 0.000 1.059 140 V CA -1.323 60.893 62.300 -0.139 0.000 0.886 140 V CB 2.179 33.748 31.823 -0.424 0.000 1.007 140 V HN 0.554 nan 8.190 nan 0.000 0.426 141 P HA 0.191 nan 4.420 nan 0.000 0.230 141 P C 0.736 178.019 177.300 -0.028 0.000 1.791 141 P CA -0.117 62.975 63.100 -0.014 0.000 1.020 141 P CB -0.142 31.562 31.700 0.007 0.000 1.977 142 F N 0.963 120.952 119.950 0.066 0.000 2.287 142 F HA -0.197 4.322 4.527 -0.014 0.000 0.301 142 F C 1.926 177.752 175.800 0.044 0.000 1.069 142 F CA 1.336 59.372 58.000 0.060 0.000 1.372 142 F CB -0.636 38.395 39.000 0.051 0.000 1.056 142 F HN 0.168 nan 8.300 nan 0.000 0.523 143 D N 0.133 120.646 120.400 0.189 0.000 2.117 143 D HA -0.134 4.497 4.640 -0.014 0.000 0.197 143 D C 1.934 178.288 176.300 0.090 0.000 0.987 143 D CA 0.897 54.970 54.000 0.122 0.000 0.829 143 D CB -0.413 40.443 40.800 0.093 0.000 0.961 143 D HN 0.275 nan 8.370 nan 0.000 0.460 144 R N 0.331 120.876 120.500 0.075 0.000 2.369 144 R HA 0.121 4.452 4.340 -0.014 0.000 0.200 144 R C 0.373 176.697 176.300 0.039 0.000 1.046 144 R CA 0.217 56.362 56.100 0.075 0.000 1.057 144 R CB -0.215 30.147 30.300 0.104 0.000 0.888 144 R HN 0.274 nan 8.270 nan 0.000 0.474 145 L N 0.370 121.616 121.223 0.037 0.000 2.388 145 L HA 0.427 4.759 4.340 -0.014 0.000 0.264 145 L C -0.185 176.722 176.870 0.061 0.000 0.998 145 L CA -0.871 53.976 54.840 0.012 0.000 0.817 145 L CB 2.418 44.471 42.059 -0.010 0.000 1.338 145 L HN -0.257 nan 8.230 nan 0.000 0.414 146 K N 2.389 122.813 120.400 0.041 0.000 2.206 146 K HA 0.430 4.742 4.320 -0.014 0.000 0.264 146 K C -0.770 175.862 176.600 0.053 0.000 0.967 146 K CA -0.758 55.558 56.287 0.049 0.000 0.844 146 K CB 1.975 34.496 32.500 0.035 0.000 1.099 146 K HN 0.567 nan 8.250 nan 0.000 0.441 147 R N 2.079 122.616 120.500 0.061 0.000 2.229 147 R HA 0.169 4.501 4.340 -0.014 0.000 0.328 147 R C -0.185 176.133 176.300 0.030 0.000 1.009 147 R CA -0.931 55.203 56.100 0.057 0.000 0.864 147 R CB 0.503 30.842 30.300 0.064 0.000 1.085 147 R HN 0.412 nan 8.270 nan 0.000 0.453 148 K N 0.000 120.411 120.400 0.019 0.000 2.780 148 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 148 K CA 0.000 56.290 56.287 0.004 0.000 0.838 148 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543