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 2ntx_1_A DATA FIRST_RESID 4 DATA SEQUENCE SERQQADXEX XKDRFAKLLL GEDXSGGGKG VSSALALSNA ITNLAASIFG DATA SEQUENCE EQXKLQPXPQ DRQARWKKEI DWLLSVTDHI VEFVPSXXXX XXXXXXEIXV DATA SEQUENCE TRQRGDLLXN IPALRKLDAX LIDTLDNFRG HNEFWYVXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLPP VKVPPGGLSE PSRRXLYFQK DSVTQVQKAA XAINAQVLSE DATA SEQUENCE XEIPESYIDS LPKNGRASLG DSIYKSITEE WFDPEQFLAX LDXSTEHKVL DATA SEQUENCE DLKNRIEASV VIWKRKXXXX XXXXXXXXXX SLEKRELFEE RAETILVLLK DATA SEQUENCE QKFPGLPQSS LDISKIQFNK DVGQAVLESY SRILESLAYT VXSRIEDVLY DATA SEQUENCE TDTLALKQT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.016 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.206 63.200 0.010 0.000 0.593 5 E N 1.013 121.222 120.200 0.015 0.000 2.031 5 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 5 E C 2.346 178.958 176.600 0.021 0.000 0.994 5 E CA 3.092 59.502 56.400 0.016 0.000 0.800 5 E CB -1.603 28.106 29.700 0.014 0.000 0.752 5 E HN 1.272 nan 8.360 nan 0.000 0.447 6 R N -0.241 120.272 120.500 0.023 0.000 2.152 6 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 6 R C 2.647 178.968 176.300 0.036 0.000 1.117 6 R CA 2.584 58.701 56.100 0.028 0.000 0.981 6 R CB -1.669 28.647 30.300 0.027 0.000 0.870 6 R HN 0.816 nan 8.270 nan 0.000 0.451 7 Q N -0.222 119.597 119.800 0.032 0.000 2.061 7 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 7 Q C 2.212 178.230 176.000 0.030 0.000 0.967 7 Q CA 1.620 57.443 55.803 0.033 0.000 0.829 7 Q CB -0.574 28.179 28.738 0.025 0.000 0.900 7 Q HN 0.744 nan 8.270 nan 0.000 0.450 8 Q N 0.246 120.060 119.800 0.022 0.000 2.061 8 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 8 Q C 2.245 178.260 176.000 0.025 0.000 0.984 8 Q CA 2.562 58.375 55.803 0.018 0.000 0.846 8 Q CB -0.681 28.065 28.738 0.013 0.000 0.902 8 Q HN 0.721 nan 8.270 nan 0.000 0.421 9 A N 0.532 123.370 122.820 0.031 0.000 1.917 9 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 9 A C 0.904 178.525 177.584 0.062 0.000 1.182 9 A CA 1.555 53.617 52.037 0.041 0.000 0.633 9 A CB -0.877 18.147 19.000 0.040 0.000 0.819 9 A HN 0.480 nan 8.150 nan 0.000 0.448 16 D N 1.483 121.884 120.400 0.003 0.000 2.092 16 D HA -0.137 4.502 4.640 -0.000 0.000 0.193 16 D C 1.904 178.202 176.300 -0.004 0.000 0.994 16 D CA 1.469 55.476 54.000 0.011 0.000 0.828 16 D CB 0.388 41.205 40.800 0.028 0.000 0.963 16 D HN -0.004 nan 8.370 nan 0.000 0.450 17 R N -0.299 120.179 120.500 -0.036 0.000 2.070 17 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 17 R C 2.419 178.588 176.300 -0.218 0.000 1.137 17 R CA 0.965 56.989 56.100 -0.127 0.000 0.945 17 R CB -1.354 28.869 30.300 -0.129 0.000 0.845 17 R HN 0.359 nan 8.270 nan 0.000 0.430 18 F N 0.960 120.870 119.950 -0.066 0.000 2.293 18 F HA -0.024 4.502 4.527 -0.000 0.000 0.300 18 F C 2.490 178.257 175.800 -0.055 0.000 1.086 18 F CA 0.902 58.857 58.000 -0.075 0.000 1.375 18 F CB -0.699 38.221 39.000 -0.133 0.000 1.045 18 F HN 0.069 nan 8.300 nan 0.000 0.516 19 A N 0.424 123.303 122.820 0.099 0.000 1.858 19 A HA -0.209 4.110 4.320 -0.000 0.000 0.216 19 A C 2.255 179.857 177.584 0.030 0.000 1.190 19 A CA 1.657 53.724 52.037 0.050 0.000 0.617 19 A CB -0.631 18.385 19.000 0.028 0.000 0.827 19 A HN 0.314 nan 8.150 nan 0.000 0.443 20 K N -0.788 119.620 120.400 0.013 0.000 2.113 20 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 20 K C 1.734 178.338 176.600 0.007 0.000 1.047 20 K CA 1.282 57.572 56.287 0.005 0.000 0.928 20 K CB -0.358 32.139 32.500 -0.005 0.000 0.716 20 K HN 0.284 nan 8.250 nan 0.000 0.446 21 L N 0.799 122.027 121.223 0.009 0.000 2.044 21 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 21 L C 2.127 179.018 176.870 0.037 0.000 1.075 21 L CA 1.490 56.342 54.840 0.021 0.000 0.747 21 L CB -0.751 41.327 42.059 0.031 0.000 0.903 21 L HN 0.148 nan 8.230 nan 0.000 0.435 22 L N -1.429 119.825 121.223 0.051 0.000 2.141 22 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 22 L C 2.035 178.915 176.870 0.017 0.000 1.094 22 L CA 0.258 55.119 54.840 0.034 0.000 0.763 22 L CB -0.364 41.715 42.059 0.032 0.000 0.908 22 L HN 0.222 nan 8.230 nan 0.000 0.437 23 L N 0.013 121.246 121.223 0.017 0.000 2.551 23 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 23 L C 1.679 178.554 176.870 0.009 0.000 1.153 23 L CA 1.182 56.028 54.840 0.010 0.000 0.851 23 L CB -1.652 40.413 42.059 0.010 0.000 0.959 23 L HN 0.429 nan 8.230 nan 0.000 0.451 24 G N 0.271 109.077 108.800 0.010 0.000 2.249 24 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.273 24 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.273 24 G C 0.715 175.621 174.900 0.009 0.000 1.036 24 G CA 0.646 45.752 45.100 0.008 0.000 0.824 24 G HN 0.536 nan 8.290 nan 0.000 0.504 25 E N -2.367 117.839 120.200 0.009 0.000 4.071 25 E HA -0.260 4.090 4.350 -0.000 0.000 0.355 25 E C 0.667 177.273 176.600 0.009 0.000 0.653 25 E CA 1.555 57.960 56.400 0.009 0.000 1.298 25 E CB -1.051 28.656 29.700 0.011 0.000 1.712 25 E HN 0.727 nan 8.360 nan 0.000 0.416 29 G N 1.200 110.002 108.800 0.004 0.000 2.349 29 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.213 29 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.213 29 G C 1.063 175.965 174.900 0.002 0.000 1.044 29 G CA 0.137 45.238 45.100 0.003 0.000 0.633 29 G HN 1.616 nan 8.290 nan 0.000 0.506 30 G N 1.073 109.874 108.800 0.003 0.000 3.332 30 G HA2 0.530 4.489 3.960 -0.000 0.000 0.242 30 G HA3 0.530 4.489 3.960 -0.000 0.000 0.242 30 G C 1.406 176.307 174.900 0.003 0.000 1.276 30 G CA 1.199 46.300 45.100 0.002 0.000 0.988 30 G HN 1.899 nan 8.290 nan 0.000 0.517 31 G N -0.485 108.317 108.800 0.003 0.000 2.385 31 G HA2 0.005 3.965 3.960 -0.000 0.000 0.284 31 G HA3 0.005 3.965 3.960 -0.000 0.000 0.284 31 G C 0.793 175.696 174.900 0.005 0.000 0.899 31 G CA 0.701 45.803 45.100 0.003 0.000 1.204 31 G HN 1.045 nan 8.290 nan 0.000 0.486 32 K N -0.123 120.281 120.400 0.006 0.000 2.790 32 K HA 0.601 4.921 4.320 -0.000 0.000 0.229 32 K C 1.449 178.054 176.600 0.009 0.000 1.040 32 K CA 1.034 57.325 56.287 0.008 0.000 1.211 32 K CB 0.014 32.519 32.500 0.008 0.000 1.002 32 K HN 1.330 nan 8.250 nan 0.000 0.479 33 G N -0.315 108.489 108.800 0.008 0.000 2.531 33 G HA2 0.505 4.464 3.960 -0.000 0.000 0.281 33 G HA3 0.505 4.464 3.960 -0.000 0.000 0.281 33 G C 0.324 175.229 174.900 0.008 0.000 1.382 33 G CA 0.232 45.337 45.100 0.008 0.000 1.045 33 G HN 0.826 nan 8.290 nan 0.000 0.533 34 V N -1.508 118.411 119.914 0.008 0.000 2.997 34 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 34 V C 0.801 176.894 176.094 -0.000 0.000 1.066 34 V CA -0.218 62.085 62.300 0.006 0.000 1.039 34 V CB 0.978 32.807 31.823 0.010 0.000 1.081 34 V HN 1.164 nan 8.190 nan 0.000 0.467 35 S N 1.989 117.684 115.700 -0.009 0.000 2.569 35 S HA 0.042 4.512 4.470 -0.000 0.000 0.274 35 S C 1.208 175.802 174.600 -0.010 0.000 1.353 35 S CA 0.452 58.641 58.200 -0.018 0.000 1.023 35 S CB 0.528 63.705 63.200 -0.039 0.000 0.876 35 S HN 1.013 nan 8.310 nan 0.000 0.540 36 S N 2.222 117.917 115.700 -0.009 0.000 2.370 36 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 36 S C 2.303 176.903 174.600 0.002 0.000 1.033 36 S CA 1.273 59.474 58.200 0.001 0.000 1.011 36 S CB -1.159 62.042 63.200 0.002 0.000 0.852 36 S HN 0.942 nan 8.310 nan 0.000 0.457 37 A N 1.294 124.108 122.820 -0.010 0.000 1.883 37 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 37 A C 2.146 179.731 177.584 0.001 0.000 1.186 37 A CA 1.246 53.278 52.037 -0.008 0.000 0.624 37 A CB -0.764 18.220 19.000 -0.027 0.000 0.822 37 A HN 0.460 nan 8.150 nan 0.000 0.444 38 L N -0.985 120.236 121.223 -0.002 0.000 2.056 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 38 L C 3.027 179.905 176.870 0.014 0.000 1.078 38 L CA 1.134 55.980 54.840 0.009 0.000 0.749 38 L CB -0.487 41.578 42.059 0.009 0.000 0.901 38 L HN 0.466 nan 8.230 nan 0.000 0.433 39 A N 0.152 122.977 122.820 0.010 0.000 1.883 39 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 39 A C 2.152 179.742 177.584 0.009 0.000 1.186 39 A CA 1.737 53.780 52.037 0.010 0.000 0.624 39 A CB -0.821 18.184 19.000 0.009 0.000 0.822 39 A HN 0.423 nan 8.150 nan 0.000 0.444 40 L N -0.789 120.440 121.223 0.010 0.000 2.017 40 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 40 L C 2.953 179.833 176.870 0.017 0.000 1.073 40 L CA 1.592 56.437 54.840 0.007 0.000 0.745 40 L CB -0.467 41.600 42.059 0.014 0.000 0.894 40 L HN 0.512 nan 8.230 nan 0.000 0.432 41 S N 0.082 115.798 115.700 0.026 0.000 2.365 41 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 41 S C 1.877 176.504 174.600 0.046 0.000 1.039 41 S CA 1.924 60.148 58.200 0.041 0.000 1.033 41 S CB -0.251 62.972 63.200 0.038 0.000 0.887 41 S HN 0.443 nan 8.310 nan 0.000 0.447 42 N N 1.776 120.498 118.700 0.036 0.000 2.120 42 N HA 0.005 4.744 4.740 -0.000 0.000 0.188 42 N C 1.901 177.435 175.510 0.041 0.000 1.024 42 N CA 1.419 54.492 53.050 0.038 0.000 0.852 42 N CB -0.999 37.505 38.487 0.030 0.000 1.003 42 N HN 0.521 nan 8.380 nan 0.000 0.424 43 A N 0.989 123.824 122.820 0.026 0.000 1.933 43 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 43 A C 2.340 179.947 177.584 0.038 0.000 1.175 43 A CA 0.904 52.951 52.037 0.017 0.000 0.628 43 A CB -0.643 18.346 19.000 -0.018 0.000 0.814 43 A HN 0.216 nan 8.150 nan 0.000 0.444 44 I N -0.581 120.017 120.570 0.048 0.000 2.142 44 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 44 I C 2.900 179.113 176.117 0.161 0.000 1.078 44 I CA 1.880 63.234 61.300 0.090 0.000 1.343 44 I CB -0.448 37.606 38.000 0.091 0.000 1.046 44 I HN 0.493 nan 8.210 nan 0.000 0.405 45 T N -0.579 114.054 114.554 0.131 0.000 2.833 45 T HA -0.159 4.190 4.350 -0.000 0.000 0.269 45 T C 1.503 176.279 174.700 0.127 0.000 1.054 45 T CA 2.001 64.182 62.100 0.135 0.000 1.135 45 T CB -0.634 68.293 68.868 0.099 0.000 0.869 45 T HN 0.409 nan 8.240 nan 0.000 0.466 46 N N 0.257 119.018 118.700 0.101 0.000 2.171 46 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 46 N C 1.794 177.368 175.510 0.107 0.000 1.021 46 N CA 1.108 54.209 53.050 0.085 0.000 0.854 46 N CB -0.228 38.293 38.487 0.056 0.000 0.994 46 N HN 0.241 nan 8.380 nan 0.000 0.426 47 L N 1.429 122.734 121.223 0.137 0.000 2.046 47 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 47 L C 2.178 179.222 176.870 0.290 0.000 1.077 47 L CA 1.410 56.360 54.840 0.184 0.000 0.747 47 L CB -0.689 41.475 42.059 0.175 0.000 0.896 47 L HN 0.068 nan 8.230 nan 0.000 0.432 48 A N -0.311 122.741 122.820 0.387 0.000 1.908 48 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 48 A C 2.463 180.205 177.584 0.262 0.000 1.181 48 A CA 1.947 54.231 52.037 0.411 0.000 0.627 48 A CB -1.262 17.958 19.000 0.367 0.000 0.818 48 A HN 0.601 nan 8.150 nan 0.000 0.445 49 A N -0.899 122.021 122.820 0.167 0.000 1.933 49 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 49 A C 2.476 180.096 177.584 0.060 0.000 1.175 49 A CA 2.202 54.300 52.037 0.102 0.000 0.628 49 A CB -0.805 18.240 19.000 0.076 0.000 0.814 49 A HN 0.607 nan 8.150 nan 0.000 0.444 50 S N -0.716 115.014 115.700 0.050 0.000 2.371 50 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 50 S C 1.922 176.481 174.600 -0.069 0.000 1.029 50 S CA 1.144 59.346 58.200 0.004 0.000 0.978 50 S CB -0.347 62.864 63.200 0.018 0.000 0.833 50 S HN 0.393 nan 8.310 nan 0.000 0.466 51 I N 0.351 120.835 120.570 -0.143 0.000 2.193 51 I HA -0.036 4.134 4.170 -0.000 0.000 0.240 51 I C 1.650 177.418 176.117 -0.582 0.000 1.084 51 I CA 1.496 62.527 61.300 -0.449 0.000 1.365 51 I CB -1.102 36.456 38.000 -0.738 0.000 1.064 51 I HN 0.346 nan 8.210 nan 0.000 0.410 52 F N 0.477 120.347 119.950 -0.132 0.000 2.746 52 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 52 F C 1.739 177.480 175.800 -0.099 0.000 1.113 52 F CA 0.452 58.365 58.000 -0.146 0.000 1.367 52 F CB -0.716 38.162 39.000 -0.204 0.000 1.111 52 F HN 0.199 nan 8.300 nan 0.000 0.590 53 G N 1.215 110.053 108.800 0.064 0.000 2.564 53 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.273 53 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.273 53 G C 0.943 175.862 174.900 0.032 0.000 1.242 53 G CA 0.637 45.754 45.100 0.027 0.000 0.951 53 G HN 0.416 nan 8.290 nan 0.000 0.564 54 E N -0.832 119.367 120.200 -0.002 0.000 2.371 54 E HA 0.499 4.849 4.350 -0.000 0.000 0.194 54 E C 1.905 178.482 176.600 -0.037 0.000 1.012 54 E CA 2.274 58.665 56.400 -0.015 0.000 0.860 54 E CB -1.183 28.501 29.700 -0.027 0.000 0.811 54 E HN 2.716 nan 8.360 nan 0.000 0.502 58 L N 3.315 124.490 121.223 -0.081 0.000 2.319 58 L HA 0.288 4.628 4.340 -0.000 0.000 0.280 58 L C -0.038 176.743 176.870 -0.147 0.000 1.099 58 L CA 0.168 54.881 54.840 -0.213 0.000 0.828 58 L CB 0.610 42.464 42.059 -0.341 0.000 1.150 58 L HN 0.439 nan 8.230 nan 0.000 0.442 59 Q N 3.385 122.998 119.800 -0.312 0.000 2.456 59 Q HA 0.494 4.834 4.340 -0.000 0.000 0.284 59 Q C -2.425 173.537 176.000 -0.062 0.000 1.061 59 Q CA -1.883 53.844 55.803 -0.126 0.000 0.799 59 Q CB 2.200 30.897 28.738 -0.069 0.000 1.445 59 Q HN 0.367 nan 8.270 nan 0.000 0.411 63 Q N 0.972 120.795 119.800 0.039 0.000 2.096 63 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 63 Q C 1.380 177.400 176.000 0.034 0.000 0.982 63 Q CA 2.448 58.276 55.803 0.042 0.000 0.850 63 Q CB -0.192 28.569 28.738 0.039 0.000 0.901 63 Q HN 0.627 nan 8.270 nan 0.000 0.422 64 D N -1.295 119.118 120.400 0.022 0.000 2.218 64 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 64 D C 1.604 177.907 176.300 0.004 0.000 0.976 64 D CA 0.853 54.861 54.000 0.012 0.000 0.853 64 D CB -0.116 40.688 40.800 0.008 0.000 0.939 64 D HN 0.069 nan 8.370 nan 0.000 0.481 65 R N 0.657 121.155 120.500 -0.002 0.000 2.073 65 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 65 R C 2.629 178.934 176.300 0.009 0.000 1.120 65 R CA 1.105 57.190 56.100 -0.026 0.000 0.967 65 R CB -0.395 29.866 30.300 -0.064 0.000 0.862 65 R HN 0.312 nan 8.270 nan 0.000 0.436 66 Q N -0.564 119.264 119.800 0.048 0.000 2.096 66 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 66 Q C 2.051 178.131 176.000 0.134 0.000 0.982 66 Q CA 1.698 57.579 55.803 0.130 0.000 0.850 66 Q CB -0.259 28.552 28.738 0.121 0.000 0.901 66 Q HN 0.370 nan 8.270 nan 0.000 0.422 67 A N 1.518 124.375 122.820 0.061 0.000 1.902 67 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 67 A C 2.098 179.662 177.584 -0.034 0.000 1.181 67 A CA 1.461 53.507 52.037 0.016 0.000 0.623 67 A CB -0.539 18.464 19.000 0.005 0.000 0.818 67 A HN 0.245 nan 8.150 nan 0.000 0.443 68 R N -1.244 119.239 120.500 -0.028 0.000 2.081 68 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 68 R C 2.182 178.428 176.300 -0.089 0.000 1.131 68 R CA 1.634 57.680 56.100 -0.089 0.000 0.960 68 R CB -0.441 29.824 30.300 -0.058 0.000 0.856 68 R HN 0.840 nan 8.270 nan 0.000 0.436 69 W N 2.226 123.424 121.300 -0.171 0.000 2.355 69 W HA -0.258 4.402 4.660 -0.000 0.000 0.309 69 W C 1.815 178.266 176.519 -0.113 0.000 1.206 69 W CA 1.746 59.012 57.345 -0.132 0.000 1.284 69 W CB -0.190 29.220 29.460 -0.083 0.000 1.145 69 W HN 0.102 nan 8.180 nan 0.000 0.502 70 K N 1.456 121.759 120.400 -0.162 0.000 2.002 70 K HA -0.276 4.043 4.320 -0.000 0.000 0.209 70 K C 2.294 178.665 176.600 -0.383 0.000 1.048 70 K CA 2.452 58.575 56.287 -0.275 0.000 0.930 70 K CB -0.540 31.916 32.500 -0.075 0.000 0.714 70 K HN 0.200 nan 8.250 nan 0.000 0.438 71 K N 0.320 120.481 120.400 -0.398 0.000 2.057 71 K HA -0.119 4.200 4.320 -0.000 0.000 0.206 71 K C 1.768 177.718 176.600 -1.084 0.000 1.050 71 K CA 1.533 57.447 56.287 -0.621 0.000 0.935 71 K CB -0.115 32.049 32.500 -0.559 0.000 0.715 71 K HN 0.176 nan 8.250 nan 0.000 0.439 72 E N 0.652 120.288 120.200 -0.941 0.000 2.110 72 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 72 E C 2.098 178.373 176.600 -0.540 0.000 0.988 72 E CA 0.876 56.788 56.400 -0.814 0.000 0.804 72 E CB 0.000 29.416 29.700 -0.474 0.000 0.745 72 E HN 0.354 nan 8.360 nan 0.000 0.458 73 I N 1.431 121.619 120.570 -0.636 0.000 2.252 73 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 73 I C 2.210 178.073 176.117 -0.423 0.000 1.102 73 I CA 1.383 62.300 61.300 -0.638 0.000 1.385 73 I CB -0.946 36.474 38.000 -0.967 0.000 1.064 73 I HN 0.101 nan 8.210 nan 0.000 0.414 74 D N 0.215 120.400 120.400 -0.359 0.000 2.126 74 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 74 D C 2.087 178.436 176.300 0.081 0.000 1.001 74 D CA 1.741 55.656 54.000 -0.141 0.000 0.841 74 D CB -0.053 40.685 40.800 -0.102 0.000 0.949 74 D HN 0.215 nan 8.370 nan 0.000 0.446 75 W N 0.503 121.759 121.300 -0.074 0.000 2.335 75 W HA -0.050 4.609 4.660 -0.000 0.000 0.311 75 W C 2.359 178.874 176.519 -0.006 0.000 1.213 75 W CA 0.408 57.770 57.345 0.029 0.000 1.274 75 W CB -1.296 28.107 29.460 -0.095 0.000 1.148 75 W HN 0.152 nan 8.180 nan 0.000 0.498 76 L N -0.500 120.764 121.223 0.068 0.000 2.156 76 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 76 L C 2.223 179.073 176.870 -0.033 0.000 1.095 76 L CA 0.839 55.657 54.840 -0.036 0.000 0.770 76 L CB -0.749 41.230 42.059 -0.133 0.000 0.914 76 L HN -0.086 nan 8.230 nan 0.000 0.439 77 L N -0.948 120.223 121.223 -0.087 0.000 2.446 77 L HA -0.024 4.315 4.340 -0.000 0.000 0.219 77 L C 2.693 179.575 176.870 0.020 0.000 1.116 77 L CA 0.650 55.433 54.840 -0.095 0.000 0.844 77 L CB -0.372 41.560 42.059 -0.213 0.000 0.970 77 L HN 0.317 nan 8.230 nan 0.000 0.457 78 S N -0.520 115.242 115.700 0.103 0.000 2.419 78 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 78 S C 1.960 176.692 174.600 0.220 0.000 1.016 78 S CA 1.053 59.346 58.200 0.155 0.000 0.974 78 S CB -0.681 62.648 63.200 0.214 0.000 0.786 78 S HN 0.226 nan 8.310 nan 0.000 0.492 79 V N 3.247 123.277 119.914 0.193 0.000 2.453 79 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 79 V C 2.817 179.026 176.094 0.191 0.000 1.068 79 V CA 2.617 65.027 62.300 0.182 0.000 1.070 79 V CB -1.422 30.462 31.823 0.102 0.000 0.664 79 V HN 0.929 nan 8.190 nan 0.000 0.461 80 T N -3.392 111.227 114.554 0.107 0.000 2.995 80 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 80 T C 1.488 176.199 174.700 0.017 0.000 1.091 80 T CA 1.173 63.305 62.100 0.053 0.000 1.128 80 T CB -0.551 68.333 68.868 0.027 0.000 0.891 80 T HN 0.517 nan 8.240 nan 0.000 0.492 81 D N 1.266 121.658 120.400 -0.012 0.000 2.263 81 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 81 D C 1.634 177.745 176.300 -0.315 0.000 0.971 81 D CA 1.028 54.917 54.000 -0.185 0.000 0.867 81 D CB -0.253 40.364 40.800 -0.305 0.000 0.929 81 D HN 0.659 nan 8.370 nan 0.000 0.492 82 H N -0.871 118.180 119.070 -0.031 0.000 2.705 82 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 82 H C 0.613 175.908 175.328 -0.055 0.000 0.998 82 H CA -0.159 55.863 56.048 -0.043 0.000 1.193 82 H CB 1.385 31.123 29.762 -0.039 0.000 1.485 82 H HN 0.100 nan 8.280 nan 0.000 0.521 83 I N 2.368 122.962 120.570 0.039 0.000 2.322 83 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 83 I C -0.310 175.771 176.117 -0.060 0.000 1.060 83 I CA 0.032 61.329 61.300 -0.006 0.000 1.309 83 I CB 1.038 39.041 38.000 0.004 0.000 1.415 83 I HN -0.198 nan 8.210 nan 0.000 0.492 84 V N 6.892 126.744 119.914 -0.104 0.000 2.925 84 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 84 V C -0.481 175.461 176.094 -0.252 0.000 1.104 84 V CA -0.511 61.674 62.300 -0.190 0.000 0.954 84 V CB 2.658 34.335 31.823 -0.244 0.000 1.022 84 V HN 0.840 nan 8.190 nan 0.000 0.427 85 E N 2.807 122.842 120.200 -0.276 0.000 2.392 85 E HA 0.611 4.961 4.350 -0.000 0.000 0.269 85 E C -1.838 174.543 176.600 -0.365 0.000 0.924 85 E CA -0.769 55.466 56.400 -0.276 0.000 0.784 85 E CB 2.305 31.950 29.700 -0.091 0.000 1.292 85 E HN 0.307 nan 8.360 nan 0.000 0.447 86 F N 0.949 120.903 119.950 0.006 0.000 2.410 86 F HA 0.361 4.888 4.527 -0.000 0.000 0.349 86 F C 0.144 175.947 175.800 0.004 0.000 1.117 86 F CA -0.690 57.312 58.000 0.004 0.000 1.104 86 F CB 1.875 40.878 39.000 0.004 0.000 1.122 86 F HN 0.361 nan 8.300 nan 0.000 0.483 87 V N 1.983 122.006 119.914 0.181 0.000 2.656 87 V HA 0.722 4.842 4.120 -0.000 0.000 0.307 87 V C -2.691 173.454 176.094 0.086 0.000 1.051 87 V CA -2.625 59.735 62.300 0.100 0.000 0.893 87 V CB 1.694 33.550 31.823 0.055 0.000 0.999 87 V HN 0.504 nan 8.190 nan 0.000 0.426 88 P HA 0.460 nan 4.420 nan 0.000 0.271 88 P C -0.308 177.013 177.300 0.036 0.000 1.218 88 P CA 0.306 63.432 63.100 0.043 0.000 0.780 88 P CB 1.369 33.088 31.700 0.031 0.000 0.901 104 T N 2.035 116.712 114.554 0.204 0.000 2.907 104 T HA 0.740 5.090 4.350 -0.000 0.000 0.298 104 T C -0.188 174.479 174.700 -0.054 0.000 1.017 104 T CA -0.294 61.786 62.100 -0.033 0.000 1.118 104 T CB 1.208 70.003 68.868 -0.122 0.000 0.948 104 T HN 1.144 nan 8.240 nan 0.000 0.531 105 R N 2.368 122.798 120.500 -0.117 0.000 2.626 105 R HA 0.223 4.563 4.340 -0.000 0.000 0.274 105 R C -0.744 175.496 176.300 -0.100 0.000 1.031 105 R CA -0.678 55.378 56.100 -0.073 0.000 0.898 105 R CB 2.202 32.480 30.300 -0.037 0.000 1.222 105 R HN 0.971 nan 8.270 nan 0.000 0.455 106 Q N 2.483 122.238 119.800 -0.075 0.000 2.333 106 Q HA -0.032 4.308 4.340 -0.000 0.000 0.299 106 Q C -0.184 175.783 176.000 -0.056 0.000 1.067 106 Q CA 0.496 56.258 55.803 -0.069 0.000 0.943 106 Q CB 0.638 29.346 28.738 -0.049 0.000 1.233 106 Q HN 0.351 nan 8.270 nan 0.000 0.401 107 R N 2.047 122.515 120.500 -0.053 0.000 2.585 107 R HA -0.054 4.286 4.340 -0.000 0.000 0.275 107 R C 1.142 177.432 176.300 -0.018 0.000 1.018 107 R CA 0.714 56.791 56.100 -0.038 0.000 1.072 107 R CB 0.235 30.517 30.300 -0.031 0.000 0.953 107 R HN 0.934 nan 8.270 nan 0.000 0.419 108 G N 2.743 111.536 108.800 -0.011 0.000 2.462 108 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 108 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 108 G C 0.820 175.723 174.900 0.004 0.000 1.121 108 G CA 0.983 46.081 45.100 -0.002 0.000 0.758 108 G HN 0.875 nan 8.290 nan 0.000 0.559 109 D N 0.019 120.422 120.400 0.006 0.000 2.355 109 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 109 D C 1.991 178.302 176.300 0.018 0.000 1.004 109 D CA 0.177 54.185 54.000 0.013 0.000 0.880 109 D CB -0.082 40.726 40.800 0.014 0.000 0.911 109 D HN 0.432 nan 8.370 nan 0.000 0.528 110 L N -0.421 120.810 121.223 0.013 0.000 2.685 110 L HA 0.249 4.589 4.340 -0.000 0.000 0.235 110 L C 1.518 178.397 176.870 0.015 0.000 1.070 110 L CA -0.314 54.537 54.840 0.019 0.000 0.888 110 L CB 0.316 42.383 42.059 0.013 0.000 1.203 110 L HN -0.014 nan 8.230 nan 0.000 0.499 114 I N 2.678 123.289 120.570 0.069 0.000 2.142 114 I HA -0.102 4.068 4.170 -0.000 0.000 0.240 114 I C -0.729 175.449 176.117 0.102 0.000 1.078 114 I CA 1.821 63.182 61.300 0.102 0.000 1.343 114 I CB -2.148 35.894 38.000 0.071 0.000 1.046 114 I HN 0.093 nan 8.210 nan 0.000 0.405 115 P HA -0.085 nan 4.420 nan 0.000 0.218 115 P C 1.667 179.001 177.300 0.057 0.000 1.149 115 P CA 1.757 64.893 63.100 0.059 0.000 0.817 115 P CB -0.027 31.696 31.700 0.038 0.000 0.785 116 A N -0.470 122.377 122.820 0.045 0.000 1.902 116 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 116 A C 2.218 179.815 177.584 0.022 0.000 1.181 116 A CA 1.474 53.529 52.037 0.029 0.000 0.623 116 A CB -1.641 17.371 19.000 0.019 0.000 0.818 116 A HN 0.117 nan 8.150 nan 0.000 0.443 117 L N -0.963 120.279 121.223 0.032 0.000 2.017 117 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 117 L C 2.875 179.752 176.870 0.011 0.000 1.073 117 L CA 1.302 56.120 54.840 -0.037 0.000 0.745 117 L CB -0.503 41.541 42.059 -0.025 0.000 0.894 117 L HN 0.341 nan 8.230 nan 0.000 0.432 118 R N 0.202 120.808 120.500 0.175 0.000 2.105 118 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 118 R C 2.240 178.610 176.300 0.117 0.000 1.135 118 R CA 1.326 57.547 56.100 0.202 0.000 0.967 118 R CB -0.404 29.994 30.300 0.163 0.000 0.861 118 R HN 0.362 nan 8.270 nan 0.000 0.442 119 K N 1.173 121.617 120.400 0.073 0.000 2.057 119 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 119 K C 2.186 178.808 176.600 0.037 0.000 1.049 119 K CA 0.949 57.268 56.287 0.052 0.000 0.931 119 K CB -0.031 32.492 32.500 0.038 0.000 0.714 119 K HN 0.097 nan 8.250 nan 0.000 0.440 120 L N 0.913 122.141 121.223 0.009 0.000 2.083 120 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 120 L C 2.385 179.257 176.870 0.003 0.000 1.083 120 L CA 1.176 56.005 54.840 -0.017 0.000 0.752 120 L CB -0.597 41.426 42.059 -0.061 0.000 0.899 120 L HN 0.355 nan 8.230 nan 0.000 0.433 121 D N 0.653 121.077 120.400 0.039 0.000 2.084 121 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 121 D C 1.314 177.724 176.300 0.183 0.000 0.990 121 D CA 1.113 55.208 54.000 0.158 0.000 0.826 121 D CB 0.067 41.044 40.800 0.296 0.000 0.971 121 D HN 0.223 nan 8.370 nan 0.000 0.453 125 I N 1.398 122.010 120.570 0.070 0.000 2.226 125 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 125 I C 1.867 178.031 176.117 0.079 0.000 1.100 125 I CA 1.695 63.061 61.300 0.109 0.000 1.374 125 I CB -1.193 36.928 38.000 0.201 0.000 1.057 125 I HN 0.317 nan 8.210 nan 0.000 0.413 126 D N 0.637 121.074 120.400 0.063 0.000 2.149 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 126 D C 2.205 178.510 176.300 0.009 0.000 0.990 126 D CA 1.581 55.610 54.000 0.049 0.000 0.839 126 D CB -0.324 40.509 40.800 0.056 0.000 0.948 126 D HN 0.273 nan 8.370 nan 0.000 0.460 127 T N 0.635 115.163 114.554 -0.042 0.000 2.708 127 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 127 T C 2.130 176.741 174.700 -0.148 0.000 1.037 127 T CA 0.602 62.623 62.100 -0.130 0.000 1.146 127 T CB -0.262 68.507 68.868 -0.165 0.000 0.865 127 T HN 0.143 nan 8.240 nan 0.000 0.435 128 L N 0.849 122.068 121.223 -0.006 0.000 2.201 128 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 128 L C 2.450 179.412 176.870 0.154 0.000 1.105 128 L CA 0.998 55.937 54.840 0.165 0.000 0.775 128 L CB -0.557 41.632 42.059 0.216 0.000 0.913 128 L HN 0.212 nan 8.230 nan 0.000 0.440 129 D N 0.507 120.952 120.400 0.076 0.000 2.221 129 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 129 D C 1.717 178.042 176.300 0.042 0.000 0.982 129 D CA 0.928 54.974 54.000 0.076 0.000 0.857 129 D CB 0.036 40.875 40.800 0.065 0.000 0.934 129 D HN 0.170 nan 8.370 nan 0.000 0.475 130 N N -0.520 118.144 118.700 -0.059 0.000 2.521 130 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 130 N C 0.587 176.016 175.510 -0.134 0.000 1.146 130 N CA 0.161 53.151 53.050 -0.101 0.000 0.893 130 N CB -0.124 38.282 38.487 -0.136 0.000 0.975 130 N HN 0.363 nan 8.380 nan 0.000 0.451 131 F N 1.030 121.033 119.950 0.089 0.000 2.811 131 F HA 0.087 4.614 4.527 -0.000 0.000 0.301 131 F C 2.106 177.944 175.800 0.063 0.000 1.151 131 F CA -0.217 57.839 58.000 0.093 0.000 1.412 131 F CB 0.243 39.311 39.000 0.113 0.000 1.113 131 F HN 0.063 nan 8.300 nan 0.000 0.579 132 R N 0.463 121.079 120.500 0.194 0.000 2.316 132 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 132 R C 1.276 177.641 176.300 0.109 0.000 1.029 132 R CA 0.685 56.863 56.100 0.130 0.000 1.018 132 R CB -0.699 29.659 30.300 0.095 0.000 0.888 132 R HN 0.206 nan 8.270 nan 0.000 0.471 133 G N 0.222 109.092 108.800 0.118 0.000 2.531 133 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.253 133 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.253 133 G C -1.107 173.877 174.900 0.140 0.000 1.439 133 G CA -0.637 44.531 45.100 0.113 0.000 1.056 133 G HN 0.355 nan 8.290 nan 0.000 0.555 134 H N 1.532 120.620 119.070 0.030 0.000 2.969 134 H HA 0.127 4.683 4.556 -0.000 0.000 0.269 134 H C -0.335 174.989 175.328 -0.007 0.000 1.223 134 H CA -0.635 55.416 56.048 0.004 0.000 1.400 134 H CB -0.284 29.479 29.762 0.002 0.000 1.500 134 H HN 0.222 nan 8.280 nan 0.000 0.486 135 N N 4.619 123.128 118.700 -0.317 0.000 2.442 135 N HA -0.025 4.715 4.740 -0.000 0.000 0.265 135 N C 0.535 175.611 175.510 -0.725 0.000 1.138 135 N CA -0.006 52.733 53.050 -0.518 0.000 0.956 135 N CB 1.159 39.189 38.487 -0.762 0.000 1.067 135 N HN 0.736 nan 8.380 nan 0.000 0.474 136 E N 0.828 120.752 120.200 -0.460 0.000 2.385 136 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 136 E C 0.131 176.762 176.600 0.052 0.000 1.013 136 E CA 0.191 56.444 56.400 -0.245 0.000 0.866 136 E CB 0.076 29.750 29.700 -0.043 0.000 0.832 136 E HN 0.608 nan 8.360 nan 0.000 0.500 137 F N 0.271 120.237 119.950 0.027 0.000 2.380 137 F HA 0.461 4.988 4.527 -0.000 0.000 0.325 137 F C 0.002 175.859 175.800 0.095 0.000 1.136 137 F CA -1.307 56.675 58.000 -0.029 0.000 1.171 137 F CB 0.271 39.142 39.000 -0.216 0.000 1.230 137 F HN -0.093 nan 8.300 nan 0.000 0.554 138 W N 0.778 122.011 121.300 -0.113 0.000 3.025 138 W HA 0.716 5.376 4.660 -0.000 0.000 0.343 138 W C -2.728 173.629 176.519 -0.270 0.000 1.246 138 W CA -1.924 55.327 57.345 -0.157 0.000 1.178 138 W CB 0.615 30.027 29.460 -0.079 0.000 1.463 138 W HN 0.551 nan 8.180 nan 0.000 0.578 139 Y N 1.460 121.885 120.300 0.209 0.000 2.468 139 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 139 Y C 0.706 176.694 175.900 0.147 0.000 1.021 139 Y CA -1.089 57.050 58.100 0.065 0.000 1.079 139 Y CB 1.898 40.397 38.460 0.064 0.000 1.226 139 Y HN 0.504 nan 8.280 nan 0.000 0.460 162 P HA 0.252 nan 4.420 nan 0.000 0.267 162 P C -2.639 174.746 177.300 0.142 0.000 1.205 162 P CA -0.874 62.269 63.100 0.072 0.000 0.765 162 P CB -0.219 31.519 31.700 0.063 0.000 0.828 163 P HA 0.076 nan 4.420 nan 0.000 0.271 163 P C -0.231 177.057 177.300 -0.020 0.000 1.216 163 P CA -0.191 62.925 63.100 0.027 0.000 0.771 163 P CB 0.540 32.231 31.700 -0.016 0.000 0.864 164 V N 2.122 121.954 119.914 -0.137 0.000 2.644 164 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 164 V C 0.130 175.930 176.094 -0.490 0.000 1.053 164 V CA -0.045 61.988 62.300 -0.446 0.000 0.987 164 V CB 0.760 32.275 31.823 -0.515 0.000 1.006 164 V HN 0.713 nan 8.190 nan 0.000 0.472 165 K N 4.593 124.512 120.400 -0.801 0.000 2.395 165 K HA 0.878 5.198 4.320 -0.000 0.000 0.247 165 K C -0.861 175.191 176.600 -0.913 0.000 0.973 165 K CA 0.023 55.745 56.287 -0.941 0.000 0.828 165 K CB 1.807 33.486 32.500 -1.368 0.000 1.272 165 K HN 1.660 nan 8.250 nan 0.000 0.439 166 V N -2.062 117.524 119.914 -0.547 0.000 3.074 166 V HA 0.859 4.978 4.120 -0.000 0.000 0.314 166 V C -2.846 173.285 176.094 0.063 0.000 1.117 166 V CA -2.773 59.428 62.300 -0.166 0.000 1.014 166 V CB 1.457 33.241 31.823 -0.065 0.000 1.057 166 V HN 0.701 nan 8.190 nan 0.000 0.438 167 P HA 0.251 nan 4.420 nan 0.000 0.268 167 P C -2.233 175.152 177.300 0.142 0.000 1.208 167 P CA -0.888 62.372 63.100 0.266 0.000 0.777 167 P CB -0.187 31.625 31.700 0.186 0.000 0.875 168 P HA -0.156 nan 4.420 nan 0.000 0.217 168 P C 1.379 178.707 177.300 0.046 0.000 1.148 168 P CA 1.902 65.047 63.100 0.075 0.000 0.828 168 P CB -0.316 31.426 31.700 0.071 0.000 0.783 169 G N -1.926 106.905 108.800 0.051 0.000 2.744 169 G HA2 0.343 4.303 3.960 -0.000 0.000 0.211 169 G HA3 0.343 4.303 3.960 -0.000 0.000 0.211 169 G C 0.710 175.629 174.900 0.031 0.000 1.143 169 G CA 0.468 45.589 45.100 0.036 0.000 0.788 169 G HN 0.620 nan 8.290 nan 0.000 0.534 170 G N -0.865 107.956 108.800 0.036 0.000 2.631 170 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.504 170 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.504 170 G C -0.200 174.733 174.900 0.054 0.000 1.306 170 G CA -0.599 44.518 45.100 0.028 0.000 0.897 170 G HN 0.515 nan 8.290 nan 0.000 0.520 171 L N 0.710 121.966 121.223 0.054 0.000 2.464 171 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 171 L C 1.751 178.665 176.870 0.073 0.000 1.199 171 L CA 0.086 54.971 54.840 0.076 0.000 0.818 171 L CB 0.825 42.932 42.059 0.079 0.000 1.102 171 L HN 1.029 nan 8.230 nan 0.000 0.473 172 S N -0.202 115.547 115.700 0.081 0.000 2.593 172 S HA 0.035 4.505 4.470 -0.000 0.000 0.269 172 S C 0.779 175.424 174.600 0.075 0.000 1.334 172 S CA -0.500 57.744 58.200 0.074 0.000 1.015 172 S CB 1.451 64.699 63.200 0.080 0.000 0.912 172 S HN 0.669 nan 8.310 nan 0.000 0.541 173 E N 1.850 122.089 120.200 0.064 0.000 2.051 173 E HA 0.004 4.353 4.350 -0.000 0.000 0.192 173 E C -0.974 175.670 176.600 0.073 0.000 0.991 173 E CA 1.557 57.996 56.400 0.065 0.000 0.799 173 E CB -1.621 28.106 29.700 0.045 0.000 0.748 173 E HN 0.627 nan 8.360 nan 0.000 0.449 174 P HA -0.082 nan 4.420 nan 0.000 0.216 174 P C 1.228 178.579 177.300 0.084 0.000 1.150 174 P CA 1.542 64.680 63.100 0.064 0.000 0.837 174 P CB 0.012 31.745 31.700 0.055 0.000 0.786 175 S N -0.797 114.960 115.700 0.095 0.000 2.355 175 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 175 S C 2.047 176.719 174.600 0.121 0.000 1.031 175 S CA 1.015 59.282 58.200 0.112 0.000 0.993 175 S CB -0.611 62.657 63.200 0.115 0.000 0.859 175 S HN 0.107 nan 8.310 nan 0.000 0.453 176 R N 1.319 121.894 120.500 0.124 0.000 2.091 176 R HA -0.023 4.317 4.340 -0.000 0.000 0.238 176 R C 1.089 177.539 176.300 0.251 0.000 1.136 176 R CA 0.985 57.181 56.100 0.159 0.000 0.959 176 R CB 0.017 30.421 30.300 0.173 0.000 0.856 176 R HN 0.273 nan 8.270 nan 0.000 0.437 180 Y N 0.290 120.625 120.300 0.058 0.000 2.181 180 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 180 Y C 2.409 178.357 175.900 0.080 0.000 1.146 180 Y CA 2.823 60.956 58.100 0.055 0.000 1.164 180 Y CB -0.104 38.394 38.460 0.062 0.000 0.982 180 Y HN 0.226 nan 8.280 nan 0.000 0.515 181 F N 0.690 120.719 119.950 0.132 0.000 2.134 181 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 181 F C 2.257 178.062 175.800 0.009 0.000 1.097 181 F CA 1.553 59.587 58.000 0.056 0.000 1.264 181 F CB -0.274 38.744 39.000 0.029 0.000 1.001 181 F HN 0.029 nan 8.300 nan 0.000 0.479 182 Q N 0.403 120.074 119.800 -0.215 0.000 2.084 182 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 182 Q C 2.266 178.115 176.000 -0.252 0.000 0.978 182 Q CA 1.860 57.457 55.803 -0.344 0.000 0.844 182 Q CB -0.269 28.322 28.738 -0.246 0.000 0.898 182 Q HN 0.434 nan 8.270 nan 0.000 0.426 183 K N 0.820 121.136 120.400 -0.141 0.000 2.057 183 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 183 K C 1.866 178.413 176.600 -0.088 0.000 1.049 183 K CA 1.558 57.783 56.287 -0.103 0.000 0.931 183 K CB -0.082 32.365 32.500 -0.087 0.000 0.714 183 K HN 0.184 nan 8.250 nan 0.000 0.440 184 D N -0.082 120.275 120.400 -0.071 0.000 2.097 184 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 184 D C 1.560 177.783 176.300 -0.128 0.000 0.989 184 D CA 1.351 55.319 54.000 -0.052 0.000 0.827 184 D CB 0.104 40.919 40.800 0.025 0.000 0.966 184 D HN 0.149 nan 8.370 nan 0.000 0.456 185 S N 0.247 115.780 115.700 -0.278 0.000 2.353 185 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 185 S C 2.279 176.777 174.600 -0.169 0.000 1.035 185 S CA 1.798 59.830 58.200 -0.281 0.000 1.025 185 S CB -0.516 62.395 63.200 -0.482 0.000 0.902 185 S HN 0.440 nan 8.310 nan 0.000 0.440 186 V N 0.227 120.046 119.914 -0.159 0.000 2.626 186 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 186 V C 2.036 178.087 176.094 -0.071 0.000 1.067 186 V CA 1.912 64.148 62.300 -0.108 0.000 1.081 186 V CB -1.855 29.906 31.823 -0.103 0.000 0.686 186 V HN 0.373 nan 8.190 nan 0.000 0.468 187 T N 0.311 114.827 114.554 -0.064 0.000 2.720 187 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 187 T C 1.989 176.674 174.700 -0.025 0.000 1.037 187 T CA 2.317 64.398 62.100 -0.032 0.000 1.144 187 T CB -0.368 68.487 68.868 -0.021 0.000 0.864 187 T HN 0.627 nan 8.240 nan 0.000 0.444 188 Q N 0.146 119.924 119.800 -0.037 0.000 2.061 188 Q HA -0.092 4.247 4.340 -0.000 0.000 0.204 188 Q C 2.640 178.621 176.000 -0.031 0.000 0.984 188 Q CA 1.321 57.106 55.803 -0.029 0.000 0.846 188 Q CB -0.475 28.242 28.738 -0.034 0.000 0.902 188 Q HN 0.358 nan 8.270 nan 0.000 0.421 189 V N 1.210 121.097 119.914 -0.045 0.000 2.287 189 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 189 V C 2.445 178.515 176.094 -0.039 0.000 1.053 189 V CA 1.914 64.186 62.300 -0.048 0.000 1.027 189 V CB -0.747 31.037 31.823 -0.064 0.000 0.646 189 V HN 0.436 nan 8.190 nan 0.000 0.447 190 Q N 0.576 120.360 119.800 -0.026 0.000 2.077 190 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 190 Q C 2.289 178.286 176.000 -0.006 0.000 0.989 190 Q CA 2.187 57.990 55.803 -0.001 0.000 0.853 190 Q CB -0.184 28.578 28.738 0.041 0.000 0.907 190 Q HN 0.640 nan 8.270 nan 0.000 0.418 191 K N -0.384 120.012 120.400 -0.007 0.000 2.057 191 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 191 K C 2.118 178.710 176.600 -0.013 0.000 1.050 191 K CA 1.113 57.395 56.287 -0.007 0.000 0.935 191 K CB -0.174 32.323 32.500 -0.005 0.000 0.715 191 K HN 0.236 nan 8.250 nan 0.000 0.439 192 A N 1.579 124.389 122.820 -0.017 0.000 1.930 192 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 192 A C 1.405 178.973 177.584 -0.026 0.000 1.175 192 A CA 1.172 53.198 52.037 -0.018 0.000 0.627 192 A CB -0.437 18.552 19.000 -0.019 0.000 0.815 192 A HN 0.340 nan 8.150 nan 0.000 0.443 196 I N 1.417 121.983 120.570 -0.006 0.000 2.179 196 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 196 I C 2.436 178.555 176.117 0.003 0.000 1.088 196 I CA 1.819 63.118 61.300 -0.001 0.000 1.357 196 I CB -0.320 37.676 38.000 -0.007 0.000 1.051 196 I HN 0.630 nan 8.210 nan 0.000 0.409 197 N N 1.271 119.970 118.700 -0.002 0.000 2.036 197 N HA -0.251 4.488 4.740 -0.000 0.000 0.195 197 N C 1.955 177.468 175.510 0.005 0.000 1.037 197 N CA 2.035 55.087 53.050 0.004 0.000 0.855 197 N CB -0.010 38.476 38.487 -0.003 0.000 1.033 197 N HN 0.367 nan 8.380 nan 0.000 0.423 198 A N 1.085 123.906 122.820 0.001 0.000 1.940 198 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 198 A C 2.205 179.792 177.584 0.005 0.000 1.176 198 A CA 1.258 53.296 52.037 0.002 0.000 0.631 198 A CB -0.712 18.289 19.000 0.002 0.000 0.814 198 A HN 0.462 nan 8.150 nan 0.000 0.446 199 Q N -0.183 119.621 119.800 0.007 0.000 2.046 199 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 199 Q C 2.206 178.213 176.000 0.013 0.000 0.975 199 Q CA 1.995 57.804 55.803 0.010 0.000 0.836 199 Q CB -0.576 28.168 28.738 0.010 0.000 0.896 199 Q HN 0.442 nan 8.270 nan 0.000 0.428 200 V N 0.760 120.683 119.914 0.015 0.000 2.343 200 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 200 V C 2.446 178.550 176.094 0.017 0.000 1.051 200 V CA 1.383 63.695 62.300 0.020 0.000 1.036 200 V CB -0.371 31.469 31.823 0.027 0.000 0.654 200 V HN 0.349 nan 8.190 nan 0.000 0.451 201 L N 0.826 122.056 121.223 0.012 0.000 2.083 201 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 201 L C 2.786 179.656 176.870 -0.000 0.000 1.083 201 L CA 2.009 56.852 54.840 0.004 0.000 0.752 201 L CB -0.651 41.405 42.059 -0.004 0.000 0.899 201 L HN 0.618 nan 8.230 nan 0.000 0.433 202 S N -1.511 114.190 115.700 0.003 0.000 2.442 202 S HA -0.067 4.403 4.470 -0.000 0.000 0.236 202 S C 0.984 175.590 174.600 0.010 0.000 1.007 202 S CA 0.507 58.709 58.200 0.004 0.000 0.965 202 S CB -0.168 63.037 63.200 0.008 0.000 0.773 202 S HN 0.299 nan 8.310 nan 0.000 0.504 206 I N 4.711 125.271 120.570 -0.017 0.000 2.379 206 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 206 I C -2.049 173.917 176.117 -0.253 0.000 1.063 206 I CA -1.811 59.417 61.300 -0.119 0.000 1.351 206 I CB 0.628 38.578 38.000 -0.083 0.000 1.410 206 I HN 0.301 nan 8.210 nan 0.000 0.505 207 P HA 0.113 nan 4.420 nan 0.000 0.268 207 P C 0.808 177.895 177.300 -0.356 0.000 1.204 207 P CA 0.043 62.636 63.100 -0.845 0.000 0.768 207 P CB 0.669 31.957 31.700 -0.687 0.000 0.842 208 E N 2.079 122.076 120.200 -0.338 0.000 2.171 208 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 208 E C 1.924 178.466 176.600 -0.096 0.000 0.997 208 E CA 2.136 58.448 56.400 -0.145 0.000 0.810 208 E CB -1.419 28.220 29.700 -0.101 0.000 0.738 208 E HN 0.591 nan 8.360 nan 0.000 0.467 209 S N -1.134 114.501 115.700 -0.108 0.000 2.382 209 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 209 S C 2.106 176.691 174.600 -0.025 0.000 1.027 209 S CA 1.459 59.629 58.200 -0.051 0.000 0.991 209 S CB -0.697 62.487 63.200 -0.027 0.000 0.823 209 S HN 0.714 nan 8.310 nan 0.000 0.469 210 Y N 1.806 122.032 120.300 -0.123 0.000 2.200 210 Y HA 0.023 4.573 4.550 -0.000 0.000 0.290 210 Y C 2.065 177.913 175.900 -0.087 0.000 1.137 210 Y CA 1.580 59.623 58.100 -0.095 0.000 1.163 210 Y CB -0.331 38.068 38.460 -0.101 0.000 0.988 210 Y HN 0.240 nan 8.280 nan 0.000 0.518 211 I N 0.195 120.755 120.570 -0.016 0.000 2.226 211 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 211 I C 1.623 177.660 176.117 -0.135 0.000 1.100 211 I CA 1.648 62.907 61.300 -0.068 0.000 1.374 211 I CB -0.366 37.629 38.000 -0.009 0.000 1.057 211 I HN 0.205 nan 8.210 nan 0.000 0.413 212 D N -0.046 120.288 120.400 -0.110 0.000 2.310 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 212 D C 2.291 178.513 176.300 -0.130 0.000 0.965 212 D CA 1.379 55.319 54.000 -0.099 0.000 0.879 212 D CB -0.129 40.630 40.800 -0.068 0.000 0.921 212 D HN 0.351 nan 8.370 nan 0.000 0.510 213 S N -0.337 115.249 115.700 -0.190 0.000 2.496 213 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 213 S C 0.858 175.306 174.600 -0.253 0.000 0.996 213 S CA -0.303 57.770 58.200 -0.211 0.000 0.927 213 S CB -0.029 63.030 63.200 -0.235 0.000 0.774 213 S HN -0.054 nan 8.310 nan 0.000 0.524 214 L N 3.309 124.352 121.223 -0.299 0.000 2.453 214 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 214 L C -1.922 174.838 176.870 -0.184 0.000 1.182 214 L CA -1.847 52.822 54.840 -0.284 0.000 0.858 214 L CB -0.481 41.422 42.059 -0.261 0.000 1.120 214 L HN 0.149 nan 8.230 nan 0.000 0.474 215 P HA 0.145 nan 4.420 nan 0.000 0.271 215 P C 0.565 177.792 177.300 -0.121 0.000 1.238 215 P CA 0.047 63.068 63.100 -0.133 0.000 0.794 215 P CB 0.373 31.992 31.700 -0.134 0.000 0.959 216 K N 0.121 120.462 120.400 -0.098 0.000 2.211 216 K HA -0.077 4.242 4.320 -0.000 0.000 0.203 216 K C 0.807 177.358 176.600 -0.083 0.000 1.050 216 K CA 1.576 57.815 56.287 -0.079 0.000 0.945 216 K CB -0.985 31.477 32.500 -0.063 0.000 0.732 216 K HN 0.646 nan 8.250 nan 0.000 0.451 217 N N -2.950 115.683 118.700 -0.112 0.000 2.242 217 N HA 0.436 5.175 4.740 -0.000 0.000 0.292 217 N C 1.000 176.395 175.510 -0.192 0.000 1.125 217 N CA -0.152 52.827 53.050 -0.119 0.000 0.783 217 N CB 2.119 40.533 38.487 -0.122 0.000 1.558 217 N HN 0.052 nan 8.380 nan 0.000 0.472 218 G N 0.565 109.233 108.800 -0.220 0.000 2.440 218 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 218 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 218 G C 1.396 176.199 174.900 -0.162 0.000 1.154 218 G CA 1.015 45.887 45.100 -0.380 0.000 0.767 218 G HN 0.596 nan 8.290 nan 0.000 0.552 219 R N 0.738 121.065 120.500 -0.288 0.000 2.091 219 R HA 0.056 4.396 4.340 -0.000 0.000 0.238 219 R C 2.746 178.897 176.300 -0.248 0.000 1.136 219 R CA 1.799 57.561 56.100 -0.564 0.000 0.959 219 R CB -0.534 29.182 30.300 -0.974 0.000 0.856 219 R HN 0.252 nan 8.270 nan 0.000 0.437 220 A N 0.198 122.900 122.820 -0.198 0.000 1.933 220 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 220 A C 2.192 179.709 177.584 -0.112 0.000 1.175 220 A CA 1.802 53.759 52.037 -0.135 0.000 0.628 220 A CB -0.628 18.299 19.000 -0.122 0.000 0.814 220 A HN 0.631 nan 8.150 nan 0.000 0.444 221 S N -0.313 115.307 115.700 -0.133 0.000 2.395 221 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 221 S C 1.825 176.383 174.600 -0.069 0.000 1.027 221 S CA 1.086 59.216 58.200 -0.118 0.000 0.965 221 S CB -0.530 62.571 63.200 -0.166 0.000 0.812 221 S HN 0.425 nan 8.310 nan 0.000 0.482 222 L N 1.313 122.512 121.223 -0.039 0.000 2.131 222 L HA 0.259 4.599 4.340 -0.000 0.000 0.206 222 L C 1.468 178.370 176.870 0.053 0.000 1.087 222 L CA 0.638 55.505 54.840 0.045 0.000 0.767 222 L CB -1.239 40.912 42.059 0.153 0.000 0.917 222 L HN 0.672 nan 8.230 nan 0.000 0.441 223 G N -0.107 108.707 108.800 0.024 0.000 2.690 223 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 223 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 223 G C -0.339 174.603 174.900 0.069 0.000 1.277 223 G CA -0.241 44.874 45.100 0.024 0.000 0.799 223 G HN 0.086 nan 8.290 nan 0.000 0.613 224 D N -0.132 120.296 120.400 0.046 0.000 2.144 224 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 224 D C 2.604 178.980 176.300 0.127 0.000 0.984 224 D CA 1.997 56.043 54.000 0.077 0.000 0.834 224 D CB -0.072 40.749 40.800 0.036 0.000 0.955 224 D HN 0.539 nan 8.370 nan 0.000 0.465 225 S N -0.276 115.479 115.700 0.092 0.000 2.355 225 S HA -0.067 4.403 4.470 -0.000 0.000 0.222 225 S C 2.092 176.767 174.600 0.125 0.000 1.031 225 S CA 0.555 58.807 58.200 0.087 0.000 0.993 225 S CB -0.256 62.973 63.200 0.048 0.000 0.859 225 S HN 0.177 nan 8.310 nan 0.000 0.453 226 I N 0.055 120.713 120.570 0.147 0.000 2.252 226 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 226 I C 2.325 178.605 176.117 0.271 0.000 1.102 226 I CA 1.584 63.025 61.300 0.235 0.000 1.385 226 I CB -0.529 37.608 38.000 0.228 0.000 1.064 226 I HN 0.403 nan 8.210 nan 0.000 0.414 227 Y N 1.928 122.284 120.300 0.092 0.000 2.114 227 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 227 Y C 2.701 178.587 175.900 -0.024 0.000 1.165 227 Y CA 1.845 59.965 58.100 0.033 0.000 1.148 227 Y CB -0.101 38.369 38.460 0.016 0.000 0.972 227 Y HN -0.055 nan 8.280 nan 0.000 0.504 228 K N -0.166 120.282 120.400 0.081 0.000 2.032 228 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 228 K C 2.216 178.793 176.600 -0.039 0.000 1.048 228 K CA 1.740 58.022 56.287 -0.009 0.000 0.927 228 K CB -0.355 32.197 32.500 0.087 0.000 0.712 228 K HN 0.342 nan 8.250 nan 0.000 0.441 229 S N 1.194 116.950 115.700 0.093 0.000 2.368 229 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 229 S C 1.888 176.605 174.600 0.194 0.000 1.030 229 S CA 1.106 59.445 58.200 0.232 0.000 0.999 229 S CB -0.111 63.334 63.200 0.408 0.000 0.844 229 S HN 0.351 nan 8.310 nan 0.000 0.459 230 I N 1.722 122.266 120.570 -0.044 0.000 2.928 230 I HA -0.086 4.084 4.170 -0.000 0.000 0.266 230 I C 1.616 177.305 176.117 -0.713 0.000 1.234 230 I CA 1.120 62.133 61.300 -0.477 0.000 1.483 230 I CB -0.011 37.714 38.000 -0.458 0.000 1.097 230 I HN 0.378 nan 8.210 nan 0.000 0.455 231 T N -2.686 111.432 114.554 -0.726 0.000 3.105 231 T HA 0.186 4.536 4.350 -0.000 0.000 0.253 231 T C 0.687 175.188 174.700 -0.331 0.000 1.047 231 T CA -0.449 61.136 62.100 -0.859 0.000 0.944 231 T CB -0.192 67.915 68.868 -1.269 0.000 1.016 231 T HN 0.037 nan 8.240 nan 0.000 0.544 232 E N 2.026 122.130 120.200 -0.159 0.000 2.437 232 E HA 0.006 4.355 4.350 -0.000 0.000 0.263 232 E C 1.101 177.683 176.600 -0.030 0.000 1.030 232 E CA 0.075 56.472 56.400 -0.005 0.000 0.934 232 E CB 0.807 30.598 29.700 0.151 0.000 0.943 232 E HN 0.581 nan 8.360 nan 0.000 0.444 233 E N 2.870 123.025 120.200 -0.076 0.000 2.058 233 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 233 E C -0.204 176.137 176.600 -0.433 0.000 0.997 233 E CA 1.089 57.286 56.400 -0.338 0.000 0.801 233 E CB 0.249 29.612 29.700 -0.562 0.000 0.746 233 E HN 0.387 nan 8.360 nan 0.000 0.450 234 W N -0.285 121.073 121.300 0.096 0.000 2.573 234 W HA 0.448 5.108 4.660 -0.000 0.000 0.326 234 W C -0.901 175.737 176.519 0.199 0.000 1.049 234 W CA -0.712 56.704 57.345 0.118 0.000 1.220 234 W CB 0.978 30.481 29.460 0.071 0.000 1.373 234 W HN -0.057 nan 8.180 nan 0.000 0.507 235 F N 3.075 123.154 119.950 0.215 0.000 2.588 235 F HA 0.256 4.783 4.527 -0.000 0.000 0.314 235 F C -1.331 174.535 175.800 0.111 0.000 1.134 235 F CA -0.600 57.474 58.000 0.123 0.000 0.961 235 F CB 1.508 40.532 39.000 0.040 0.000 1.239 235 F HN 0.118 nan 8.300 nan 0.000 0.448 236 D N 7.740 127.771 120.400 -0.614 0.000 2.620 236 D HA 0.397 5.037 4.640 -0.000 0.000 0.252 236 D C -2.156 173.657 176.300 -0.812 0.000 1.207 236 D CA -2.451 51.255 54.000 -0.490 0.000 0.884 236 D CB 2.719 43.403 40.800 -0.193 0.000 1.262 236 D HN 0.198 nan 8.370 nan 0.000 0.552 237 P HA -0.116 nan 4.420 nan 0.000 0.222 237 P C 0.919 178.194 177.300 -0.040 0.000 1.147 237 P CA 0.700 63.601 63.100 -0.331 0.000 0.790 237 P CB 0.744 32.434 31.700 -0.016 0.000 0.780 238 E N 0.536 120.692 120.200 -0.073 0.000 2.046 238 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 238 E C 2.273 178.862 176.600 -0.017 0.000 0.982 238 E CA 1.173 57.562 56.400 -0.019 0.000 0.800 238 E CB -0.793 28.888 29.700 -0.032 0.000 0.756 238 E HN 0.016 nan 8.360 nan 0.000 0.449 239 Q N -0.489 119.274 119.800 -0.061 0.000 2.124 239 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 239 Q C 1.959 177.955 176.000 -0.007 0.000 0.977 239 Q CA 1.658 57.435 55.803 -0.044 0.000 0.850 239 Q CB -0.660 28.042 28.738 -0.059 0.000 0.901 239 Q HN 0.416 nan 8.270 nan 0.000 0.429 240 F N -0.147 119.701 119.950 -0.170 0.000 2.126 240 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 240 F C 1.360 177.173 175.800 0.021 0.000 1.096 240 F CA 1.502 59.474 58.000 -0.047 0.000 1.255 240 F CB 0.019 39.009 39.000 -0.017 0.000 0.997 240 F HN 0.137 nan 8.300 nan 0.000 0.479 241 L N -0.279 120.952 121.223 0.013 0.000 2.270 241 L HA 0.143 4.483 4.340 -0.000 0.000 0.210 241 L C 1.815 178.648 176.870 -0.062 0.000 1.104 241 L CA 0.120 54.934 54.840 -0.044 0.000 0.804 241 L CB -1.096 41.047 42.059 0.140 0.000 0.937 241 L HN 0.160 nan 8.230 nan 0.000 0.450 248 T N 0.106 114.631 114.554 -0.047 0.000 2.918 248 T HA 0.638 4.988 4.350 -0.000 0.000 0.286 248 T C 0.581 175.223 174.700 -0.097 0.000 1.026 248 T CA -0.336 61.740 62.100 -0.041 0.000 1.031 248 T CB 2.355 71.226 68.868 0.005 0.000 1.046 248 T HN 0.139 nan 8.240 nan 0.000 0.479 249 E N -0.081 120.074 120.200 -0.076 0.000 2.171 249 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 249 E C 1.524 178.079 176.600 -0.075 0.000 0.997 249 E CA 1.288 57.625 56.400 -0.105 0.000 0.810 249 E CB -0.099 29.578 29.700 -0.038 0.000 0.738 249 E HN 0.820 nan 8.360 nan 0.000 0.467 250 H N 0.340 119.353 119.070 -0.096 0.000 2.436 250 H HA 0.003 4.559 4.556 -0.000 0.000 0.294 250 H C 1.725 177.005 175.328 -0.081 0.000 1.048 250 H CA 1.128 57.131 56.048 -0.075 0.000 1.353 250 H CB 0.370 30.102 29.762 -0.051 0.000 1.414 250 H HN 0.055 nan 8.280 nan 0.000 0.536 251 K N 0.079 120.418 120.400 -0.102 0.000 2.057 251 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 251 K C 2.290 178.771 176.600 -0.198 0.000 1.050 251 K CA 1.224 57.424 56.287 -0.144 0.000 0.935 251 K CB 0.254 32.710 32.500 -0.072 0.000 0.715 251 K HN 0.058 nan 8.250 nan 0.000 0.439 252 V N 1.394 121.158 119.914 -0.251 0.000 2.307 252 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 252 V C 2.149 178.118 176.094 -0.208 0.000 1.045 252 V CA 1.329 63.450 62.300 -0.299 0.000 1.024 252 V CB -0.399 31.059 31.823 -0.608 0.000 0.651 252 V HN 0.222 nan 8.190 nan 0.000 0.449 253 L N 0.706 121.802 121.223 -0.212 0.000 2.083 253 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 253 L C 2.087 178.856 176.870 -0.168 0.000 1.083 253 L CA 2.323 57.067 54.840 -0.160 0.000 0.752 253 L CB -0.662 41.313 42.059 -0.139 0.000 0.899 253 L HN 0.432 nan 8.230 nan 0.000 0.433 254 D N -1.129 119.116 120.400 -0.260 0.000 2.097 254 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 254 D C 2.142 178.379 176.300 -0.105 0.000 0.989 254 D CA 1.472 55.340 54.000 -0.220 0.000 0.827 254 D CB -0.110 40.517 40.800 -0.288 0.000 0.966 254 D HN 0.271 nan 8.370 nan 0.000 0.456 255 L N 0.948 122.121 121.223 -0.083 0.000 2.017 255 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 255 L C 2.176 179.060 176.870 0.023 0.000 1.073 255 L CA 2.013 56.849 54.840 -0.005 0.000 0.745 255 L CB -0.763 41.307 42.059 0.017 0.000 0.894 255 L HN -0.024 nan 8.230 nan 0.000 0.432 256 K N -0.630 119.771 120.400 0.002 0.000 2.044 256 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 256 K C 1.974 178.583 176.600 0.014 0.000 1.049 256 K CA 1.887 58.185 56.287 0.019 0.000 0.927 256 K CB -0.184 32.318 32.500 0.002 0.000 0.713 256 K HN 0.405 nan 8.250 nan 0.000 0.443 257 N N 0.780 119.477 118.700 -0.006 0.000 2.084 257 N HA -0.140 4.599 4.740 -0.000 0.000 0.190 257 N C 1.759 177.277 175.510 0.013 0.000 1.030 257 N CA 1.451 54.508 53.050 0.010 0.000 0.849 257 N CB -0.220 38.264 38.487 -0.005 0.000 1.012 257 N HN 0.295 nan 8.380 nan 0.000 0.423 258 R N 0.548 121.044 120.500 -0.006 0.000 2.081 258 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 258 R C 2.315 178.601 176.300 -0.023 0.000 1.131 258 R CA 0.916 57.004 56.100 -0.019 0.000 0.960 258 R CB -0.395 29.901 30.300 -0.007 0.000 0.856 258 R HN 0.255 nan 8.270 nan 0.000 0.436 259 I N 1.112 121.692 120.570 0.017 0.000 2.179 259 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 259 I C 2.173 178.291 176.117 0.002 0.000 1.088 259 I CA 1.483 62.797 61.300 0.023 0.000 1.357 259 I CB -0.369 37.677 38.000 0.078 0.000 1.051 259 I HN 0.229 nan 8.210 nan 0.000 0.409 260 E N 1.005 121.220 120.200 0.024 0.000 2.110 260 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 260 E C 2.345 178.976 176.600 0.051 0.000 0.988 260 E CA 1.283 57.704 56.400 0.035 0.000 0.804 260 E CB -0.181 29.538 29.700 0.031 0.000 0.745 260 E HN 0.526 nan 8.360 nan 0.000 0.458 261 A N 1.138 123.990 122.820 0.053 0.000 1.877 261 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 261 A C 2.375 179.875 177.584 -0.141 0.000 1.186 261 A CA 1.766 53.817 52.037 0.023 0.000 0.620 261 A CB -0.526 18.442 19.000 -0.053 0.000 0.822 261 A HN 0.136 nan 8.150 nan 0.000 0.443 262 S N -0.363 115.167 115.700 -0.283 0.000 2.383 262 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 262 S C 1.869 176.070 174.600 -0.666 0.000 1.030 262 S CA 1.444 59.225 58.200 -0.699 0.000 1.002 262 S CB -0.528 62.128 63.200 -0.908 0.000 0.829 262 S HN 0.347 nan 8.310 nan 0.000 0.467 263 V N 1.532 121.337 119.914 -0.182 0.000 2.295 263 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 263 V C 2.340 178.490 176.094 0.093 0.000 1.049 263 V CA 1.446 63.817 62.300 0.118 0.000 1.024 263 V CB -0.807 31.099 31.823 0.137 0.000 0.648 263 V HN 0.347 nan 8.190 nan 0.000 0.447 264 V N -0.051 119.888 119.914 0.042 0.000 2.287 264 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 264 V C 2.209 178.326 176.094 0.037 0.000 1.053 264 V CA 2.345 64.688 62.300 0.072 0.000 1.027 264 V CB -0.570 31.351 31.823 0.164 0.000 0.646 264 V HN 0.435 nan 8.190 nan 0.000 0.447 265 I N -1.319 119.213 120.570 -0.063 0.000 2.163 265 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 265 I C 2.479 178.614 176.117 0.030 0.000 1.085 265 I CA 1.912 63.154 61.300 -0.098 0.000 1.347 265 I CB -0.400 37.440 38.000 -0.267 0.000 1.044 265 I HN 0.387 nan 8.210 nan 0.000 0.408 266 W N 1.266 122.597 121.300 0.051 0.000 2.388 266 W HA -0.091 4.569 4.660 0.000 0.000 0.294 266 W C 2.519 179.054 176.519 0.027 0.000 1.212 266 W CA 0.780 58.154 57.345 0.049 0.000 1.271 266 W CB -0.838 28.662 29.460 0.067 0.000 1.126 266 W HN 0.122 nan 8.180 nan 0.000 0.535 267 K N -0.006 120.545 120.400 0.251 0.000 2.283 267 K HA -0.136 4.183 4.320 -0.000 0.000 0.202 267 K C 1.858 178.518 176.600 0.100 0.000 1.048 267 K CA 0.979 57.354 56.287 0.146 0.000 0.948 267 K CB -0.026 32.541 32.500 0.112 0.000 0.742 267 K HN -0.114 nan 8.250 nan 0.000 0.458 268 R N 0.572 121.129 120.500 0.096 0.000 2.280 268 R HA 0.033 4.373 4.340 -0.000 0.000 0.195 268 R C 0.934 177.273 176.300 0.065 0.000 0.935 268 R CA 0.459 56.598 56.100 0.065 0.000 1.033 268 R CB -0.041 30.287 30.300 0.046 0.000 0.964 268 R HN 0.017 nan 8.270 nan 0.000 0.489 285 L N 3.010 124.157 121.223 -0.128 0.000 2.022 285 L HA 0.414 4.754 4.340 -0.000 0.000 0.204 285 L C 2.313 179.056 176.870 -0.211 0.000 1.076 285 L CA 2.532 57.286 54.840 -0.144 0.000 0.749 285 L CB -2.308 39.693 42.059 -0.097 0.000 0.903 285 L HN 1.023 nan 8.230 nan 0.000 0.439 286 E N 0.223 120.307 120.200 -0.194 0.000 2.169 286 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 286 E C 2.442 178.825 176.600 -0.362 0.000 1.016 286 E CA 2.867 59.132 56.400 -0.226 0.000 0.817 286 E CB -0.112 29.478 29.700 -0.182 0.000 0.736 286 E HN 0.745 nan 8.360 nan 0.000 0.462 287 K N 0.374 120.499 120.400 -0.459 0.000 2.242 287 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 287 K C 1.876 177.666 176.600 -1.351 0.000 1.050 287 K CA 0.829 56.623 56.287 -0.821 0.000 0.981 287 K CB -0.352 31.767 32.500 -0.637 0.000 0.795 287 K HN 0.021 nan 8.250 nan 0.000 0.477 288 R N 0.419 120.417 120.500 -0.837 0.000 2.091 288 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 288 R C 1.984 177.887 176.300 -0.661 0.000 1.136 288 R CA 1.570 57.212 56.100 -0.762 0.000 0.959 288 R CB 0.016 30.097 30.300 -0.365 0.000 0.856 288 R HN 0.483 nan 8.270 nan 0.000 0.437 289 E N 0.497 120.416 120.200 -0.469 0.000 2.106 289 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 289 E C 1.936 178.327 176.600 -0.347 0.000 0.984 289 E CA 0.701 56.914 56.400 -0.311 0.000 0.806 289 E CB -0.210 29.360 29.700 -0.217 0.000 0.750 289 E HN 0.201 nan 8.360 nan 0.000 0.458 290 L N 0.501 121.427 121.223 -0.495 0.000 2.017 290 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 290 L C 2.078 178.728 176.870 -0.367 0.000 1.073 290 L CA 1.565 56.149 54.840 -0.425 0.000 0.745 290 L CB -0.629 41.148 42.059 -0.471 0.000 0.894 290 L HN -0.070 nan 8.230 nan 0.000 0.432 291 F N 0.224 119.848 119.950 -0.543 0.000 2.186 291 F HA -0.106 4.420 4.527 -0.000 0.000 0.299 291 F C 2.497 177.971 175.800 -0.543 0.000 1.090 291 F CA 1.033 58.596 58.000 -0.728 0.000 1.307 291 F CB -1.298 36.960 39.000 -1.237 0.000 1.019 291 F HN 0.206 nan 8.300 nan 0.000 0.489 292 E N 0.070 120.094 120.200 -0.294 0.000 2.038 292 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 292 E C 2.323 178.936 176.600 0.022 0.000 1.000 292 E CA 1.389 57.810 56.400 0.034 0.000 0.803 292 E CB -0.258 29.456 29.700 0.023 0.000 0.750 292 E HN 0.283 nan 8.360 nan 0.000 0.448 293 E N 1.035 121.198 120.200 -0.062 0.000 2.077 293 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 293 E C 2.035 178.620 176.600 -0.025 0.000 0.989 293 E CA 1.180 57.557 56.400 -0.038 0.000 0.800 293 E CB 0.042 29.704 29.700 -0.064 0.000 0.746 293 E HN 0.172 nan 8.360 nan 0.000 0.452 294 R N 0.100 120.546 120.500 -0.090 0.000 2.073 294 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 294 R C 2.546 178.806 176.300 -0.066 0.000 1.134 294 R CA 1.335 57.357 56.100 -0.130 0.000 0.952 294 R CB -0.437 29.543 30.300 -0.533 0.000 0.850 294 R HN 0.159 nan 8.270 nan 0.000 0.433 295 A N 1.299 124.098 122.820 -0.035 0.000 1.908 295 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 295 A C 1.936 179.563 177.584 0.072 0.000 1.181 295 A CA 1.708 53.779 52.037 0.057 0.000 0.627 295 A CB -0.408 18.727 19.000 0.225 0.000 0.818 295 A HN 0.327 nan 8.150 nan 0.000 0.445 296 E N -1.161 119.081 120.200 0.071 0.000 2.150 296 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 296 E C 2.053 178.690 176.600 0.061 0.000 0.985 296 E CA 1.420 57.858 56.400 0.063 0.000 0.814 296 E CB -0.199 29.533 29.700 0.052 0.000 0.752 296 E HN 0.593 nan 8.360 nan 0.000 0.466 297 T N 0.734 115.328 114.554 0.066 0.000 2.746 297 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 297 T C 1.834 176.593 174.700 0.098 0.000 1.039 297 T CA 0.948 63.099 62.100 0.083 0.000 1.142 297 T CB -0.142 68.794 68.868 0.113 0.000 0.866 297 T HN 0.113 nan 8.240 nan 0.000 0.444 298 I N 0.608 121.243 120.570 0.109 0.000 2.252 298 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 298 I C 2.200 178.393 176.117 0.126 0.000 1.102 298 I CA 0.996 62.377 61.300 0.135 0.000 1.385 298 I CB -0.370 37.704 38.000 0.123 0.000 1.064 298 I HN 0.189 nan 8.210 nan 0.000 0.414 299 L N -0.080 121.203 121.223 0.099 0.000 2.042 299 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 299 L C 2.562 179.476 176.870 0.073 0.000 1.076 299 L CA 1.089 55.980 54.840 0.084 0.000 0.749 299 L CB -0.637 41.461 42.059 0.065 0.000 0.893 299 L HN 0.119 nan 8.230 nan 0.000 0.432 300 V N -0.218 119.734 119.914 0.063 0.000 2.427 300 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 300 V C 2.357 178.479 176.094 0.046 0.000 1.051 300 V CA 1.374 63.702 62.300 0.047 0.000 1.048 300 V CB -0.306 31.540 31.823 0.039 0.000 0.666 300 V HN 0.360 nan 8.190 nan 0.000 0.456 301 L N -0.763 120.498 121.223 0.064 0.000 2.093 301 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 301 L C 2.382 179.288 176.870 0.060 0.000 1.085 301 L CA 1.390 56.261 54.840 0.052 0.000 0.755 301 L CB -0.342 41.762 42.059 0.075 0.000 0.904 301 L HN 0.330 nan 8.230 nan 0.000 0.435 302 L N -0.468 120.831 121.223 0.128 0.000 2.083 302 L HA -0.231 4.108 4.340 -0.000 0.000 0.209 302 L C 2.656 179.620 176.870 0.157 0.000 1.083 302 L CA 1.265 56.238 54.840 0.221 0.000 0.752 302 L CB -0.524 41.669 42.059 0.224 0.000 0.899 302 L HN 0.246 nan 8.230 nan 0.000 0.433 303 K N -0.056 120.390 120.400 0.075 0.000 2.097 303 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 303 K C 2.061 178.655 176.600 -0.010 0.000 1.049 303 K CA 1.323 57.628 56.287 0.029 0.000 0.933 303 K CB -0.131 32.377 32.500 0.014 0.000 0.717 303 K HN 0.497 nan 8.250 nan 0.000 0.442 304 Q N 0.580 120.364 119.800 -0.027 0.000 2.096 304 Q HA -0.055 4.285 4.340 -0.000 0.000 0.197 304 Q C 1.901 177.816 176.000 -0.142 0.000 0.964 304 Q CA 1.092 56.858 55.803 -0.063 0.000 0.838 304 Q CB 0.078 28.785 28.738 -0.052 0.000 0.906 304 Q HN 0.214 nan 8.270 nan 0.000 0.444 305 K N -0.224 120.024 120.400 -0.254 0.000 2.155 305 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 305 K C -0.118 176.010 176.600 -0.787 0.000 1.052 305 K CA 0.702 56.620 56.287 -0.615 0.000 0.948 305 K CB 0.366 32.314 32.500 -0.919 0.000 0.728 305 K HN 0.038 nan 8.250 nan 0.000 0.448 306 F N 0.158 120.089 119.950 -0.031 0.000 2.584 306 F HA 0.271 4.798 4.527 -0.000 0.000 0.328 306 F C -2.196 173.509 175.800 -0.159 0.000 1.407 306 F CA -2.362 55.597 58.000 -0.067 0.000 1.145 306 F CB 1.308 40.279 39.000 -0.048 0.000 1.440 306 F HN -0.138 nan 8.300 nan 0.000 0.580 307 P HA -0.006 nan 4.420 nan 0.000 0.230 307 P C 1.491 178.397 177.300 -0.657 0.000 1.158 307 P CA 0.899 63.811 63.100 -0.312 0.000 0.769 307 P CB 0.384 31.936 31.700 -0.247 0.000 0.807 308 G N -1.100 107.222 108.800 -0.796 0.000 3.277 308 G HA2 0.140 4.099 3.960 -0.000 0.000 0.243 308 G HA3 0.140 4.099 3.960 -0.000 0.000 0.243 308 G C 0.117 174.878 174.900 -0.233 0.000 1.107 308 G CA -0.090 44.554 45.100 -0.761 0.000 0.771 308 G HN 0.135 nan 8.290 nan 0.000 0.544 309 L N 1.838 122.978 121.223 -0.138 0.000 2.514 309 L HA 0.292 4.632 4.340 -0.000 0.000 0.280 309 L C -1.664 175.168 176.870 -0.063 0.000 1.223 309 L CA -1.425 53.374 54.840 -0.068 0.000 0.864 309 L CB 0.467 42.504 42.059 -0.036 0.000 1.118 309 L HN -0.040 nan 8.230 nan 0.000 0.494 310 P HA 0.054 nan 4.420 nan 0.000 0.271 310 P C -1.106 176.181 177.300 -0.021 0.000 1.244 310 P CA -0.347 62.739 63.100 -0.022 0.000 0.793 310 P CB 0.291 31.987 31.700 -0.007 0.000 0.984 311 Q N 0.238 120.032 119.800 -0.010 0.000 2.332 311 Q HA 0.196 4.535 4.340 -0.000 0.000 0.263 311 Q C 0.485 176.482 176.000 -0.006 0.000 0.979 311 Q CA -0.095 55.703 55.803 -0.008 0.000 0.885 311 Q CB 0.475 29.213 28.738 0.001 0.000 1.218 311 Q HN 0.541 nan 8.270 nan 0.000 0.405 312 S N 1.236 116.930 115.700 -0.011 0.000 2.589 312 S HA 0.060 4.530 4.470 -0.000 0.000 0.265 312 S C 1.019 175.621 174.600 0.003 0.000 1.342 312 S CA -0.351 57.844 58.200 -0.008 0.000 1.005 312 S CB 1.173 64.365 63.200 -0.013 0.000 0.909 312 S HN 0.609 nan 8.310 nan 0.000 0.555 313 S N 0.610 116.327 115.700 0.028 0.000 2.400 313 S HA -0.090 4.380 4.470 -0.000 0.000 0.232 313 S C 1.618 176.239 174.600 0.035 0.000 1.025 313 S CA 1.108 59.347 58.200 0.065 0.000 0.993 313 S CB -0.667 62.607 63.200 0.123 0.000 0.808 313 S HN 0.624 nan 8.310 nan 0.000 0.478 314 L N 1.184 122.371 121.223 -0.061 0.000 2.072 314 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 314 L C 1.812 178.567 176.870 -0.192 0.000 1.079 314 L CA 1.409 56.054 54.840 -0.324 0.000 0.752 314 L CB -0.486 41.319 42.059 -0.422 0.000 0.906 314 L HN 0.209 nan 8.230 nan 0.000 0.436 315 D N 0.258 120.602 120.400 -0.094 0.000 2.104 315 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 315 D C 2.209 178.496 176.300 -0.023 0.000 0.994 315 D CA 1.486 55.456 54.000 -0.050 0.000 0.830 315 D CB -0.126 40.659 40.800 -0.025 0.000 0.959 315 D HN 0.357 nan 8.370 nan 0.000 0.452 316 I N 0.300 120.866 120.570 -0.007 0.000 2.252 316 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 316 I C 2.520 178.656 176.117 0.032 0.000 1.102 316 I CA 0.686 61.997 61.300 0.019 0.000 1.385 316 I CB -0.249 37.767 38.000 0.028 0.000 1.064 316 I HN -0.056 nan 8.210 nan 0.000 0.414 317 S N 0.864 116.575 115.700 0.019 0.000 2.359 317 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 317 S C 2.028 176.659 174.600 0.051 0.000 1.035 317 S CA 1.614 59.834 58.200 0.033 0.000 1.018 317 S CB -0.083 63.122 63.200 0.009 0.000 0.876 317 S HN 0.320 nan 8.310 nan 0.000 0.448 318 K N 0.246 120.648 120.400 0.003 0.000 2.063 318 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 318 K C 2.015 178.682 176.600 0.111 0.000 1.048 318 K CA 1.683 58.008 56.287 0.063 0.000 0.928 318 K CB -0.321 32.180 32.500 0.002 0.000 0.713 318 K HN 0.423 nan 8.250 nan 0.000 0.442 319 I N 1.080 121.691 120.570 0.068 0.000 2.202 319 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 319 I C 2.515 178.677 176.117 0.076 0.000 1.091 319 I CA 1.069 62.407 61.300 0.062 0.000 1.368 319 I CB -0.197 37.829 38.000 0.044 0.000 1.058 319 I HN 0.165 nan 8.210 nan 0.000 0.410 320 Q N -0.137 119.718 119.800 0.092 0.000 2.181 320 Q HA -0.224 4.116 4.340 -0.000 0.000 0.205 320 Q C 2.105 178.189 176.000 0.141 0.000 0.980 320 Q CA 1.791 57.654 55.803 0.100 0.000 0.862 320 Q CB -0.370 28.429 28.738 0.102 0.000 0.905 320 Q HN 0.527 nan 8.270 nan 0.000 0.429 321 F N 1.322 121.280 119.950 0.013 0.000 2.473 321 F HA 0.076 4.603 4.527 -0.001 0.000 0.294 321 F C 0.717 176.524 175.800 0.012 0.000 1.103 321 F CA -0.218 57.791 58.000 0.014 0.000 1.442 321 F CB 0.024 39.033 39.000 0.015 0.000 1.097 321 F HN -0.040 nan 8.300 nan 0.000 0.547 322 N N 1.674 120.357 118.700 -0.029 0.000 2.411 322 N HA 0.097 4.836 4.740 -0.000 0.000 0.261 322 N C 0.587 175.986 175.510 -0.185 0.000 1.248 322 N CA 1.026 54.002 53.050 -0.123 0.000 0.885 322 N CB 1.070 39.558 38.487 0.002 0.000 1.062 322 N HN 0.365 nan 8.380 nan 0.000 0.471 323 K N 2.525 122.780 120.400 -0.242 0.000 2.353 323 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 323 K C 0.373 176.918 176.600 -0.092 0.000 1.031 323 K CA 0.296 56.482 56.287 -0.169 0.000 1.079 323 K CB -0.168 32.207 32.500 -0.208 0.000 0.857 323 K HN 0.772 nan 8.250 nan 0.000 0.535 324 D N 1.161 121.518 120.400 -0.072 0.000 2.338 324 D HA 0.095 4.734 4.640 -0.000 0.000 0.255 324 D C 0.943 177.233 176.300 -0.016 0.000 1.237 324 D CA -0.053 53.927 54.000 -0.034 0.000 0.883 324 D CB 1.550 42.339 40.800 -0.019 0.000 1.087 324 D HN -0.004 nan 8.370 nan 0.000 0.485 325 V N 4.534 124.441 119.914 -0.010 0.000 2.427 325 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 325 V C 2.462 178.565 176.094 0.014 0.000 1.051 325 V CA 1.972 64.274 62.300 0.003 0.000 1.048 325 V CB -0.542 31.284 31.823 0.006 0.000 0.666 325 V HN 0.723 nan 8.190 nan 0.000 0.456 326 G N -0.813 107.995 108.800 0.014 0.000 2.421 326 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 326 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 326 G C 1.501 176.418 174.900 0.028 0.000 1.171 326 G CA 0.776 45.889 45.100 0.021 0.000 0.775 326 G HN 0.536 nan 8.290 nan 0.000 0.543 327 Q N 0.198 120.012 119.800 0.023 0.000 2.124 327 Q HA 0.010 4.349 4.340 -0.000 0.000 0.202 327 Q C 3.010 179.031 176.000 0.036 0.000 0.977 327 Q CA 1.092 56.912 55.803 0.029 0.000 0.850 327 Q CB -0.265 28.487 28.738 0.023 0.000 0.901 327 Q HN 0.480 nan 8.270 nan 0.000 0.429 328 A N 0.382 123.218 122.820 0.028 0.000 1.940 328 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 328 A C 2.301 179.915 177.584 0.049 0.000 1.176 328 A CA 1.409 53.466 52.037 0.033 0.000 0.631 328 A CB -0.571 18.441 19.000 0.020 0.000 0.814 328 A HN 0.213 nan 8.150 nan 0.000 0.446 329 V N -0.149 119.793 119.914 0.048 0.000 2.407 329 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 329 V C 2.535 178.696 176.094 0.111 0.000 1.041 329 V CA 1.594 63.928 62.300 0.057 0.000 1.040 329 V CB -0.696 31.143 31.823 0.027 0.000 0.671 329 V HN 0.554 nan 8.190 nan 0.000 0.455 330 L N -0.049 121.232 121.223 0.096 0.000 2.012 330 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 330 L C 2.788 179.721 176.870 0.105 0.000 1.073 330 L CA 1.962 56.868 54.840 0.111 0.000 0.748 330 L CB -0.605 41.497 42.059 0.072 0.000 0.891 330 L HN 0.381 nan 8.230 nan 0.000 0.431 331 E N -0.331 119.916 120.200 0.079 0.000 2.047 331 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 331 E C 2.303 178.952 176.600 0.082 0.000 0.987 331 E CA 1.670 58.109 56.400 0.064 0.000 0.799 331 E CB 0.008 29.737 29.700 0.048 0.000 0.752 331 E HN 0.279 nan 8.360 nan 0.000 0.449 332 S N -0.706 115.056 115.700 0.103 0.000 2.368 332 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 332 S C 1.937 176.653 174.600 0.192 0.000 1.029 332 S CA 0.990 59.264 58.200 0.123 0.000 0.988 332 S CB -0.460 62.806 63.200 0.109 0.000 0.838 332 S HN 0.407 nan 8.310 nan 0.000 0.462 333 Y N 2.759 123.092 120.300 0.055 0.000 2.200 333 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 333 Y C 2.764 178.708 175.900 0.073 0.000 1.137 333 Y CA 1.534 59.676 58.100 0.072 0.000 1.163 333 Y CB -1.037 37.452 38.460 0.047 0.000 0.988 333 Y HN 0.465 nan 8.280 nan 0.000 0.518 334 S N 0.098 115.818 115.700 0.033 0.000 2.368 334 S HA -0.233 4.236 4.470 -0.000 0.000 0.224 334 S C 2.247 176.829 174.600 -0.031 0.000 1.029 334 S CA 1.204 59.368 58.200 -0.060 0.000 0.988 334 S CB -0.702 62.486 63.200 -0.020 0.000 0.838 334 S HN 0.551 nan 8.310 nan 0.000 0.462 335 R N 0.719 121.230 120.500 0.019 0.000 2.073 335 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 335 R C 2.129 178.443 176.300 0.024 0.000 1.134 335 R CA 1.578 57.690 56.100 0.020 0.000 0.952 335 R CB -0.550 29.771 30.300 0.036 0.000 0.850 335 R HN 0.405 nan 8.270 nan 0.000 0.433 336 I N 1.070 121.679 120.570 0.066 0.000 2.163 336 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 336 I C 2.140 178.260 176.117 0.005 0.000 1.085 336 I CA 1.411 62.763 61.300 0.087 0.000 1.347 336 I CB -0.207 37.930 38.000 0.229 0.000 1.044 336 I HN 0.241 nan 8.210 nan 0.000 0.408 337 L N -0.551 120.650 121.223 -0.037 0.000 2.109 337 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 337 L C 2.526 179.341 176.870 -0.091 0.000 1.086 337 L CA 1.050 55.828 54.840 -0.105 0.000 0.760 337 L CB -0.743 41.202 42.059 -0.191 0.000 0.910 337 L HN 0.285 nan 8.230 nan 0.000 0.437 338 E N 0.084 120.247 120.200 -0.061 0.000 2.085 338 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 338 E C 2.272 178.874 176.600 0.004 0.000 0.994 338 E CA 1.801 58.183 56.400 -0.030 0.000 0.801 338 E CB 0.055 29.738 29.700 -0.028 0.000 0.743 338 E HN 0.300 nan 8.360 nan 0.000 0.453 339 S N -0.244 115.454 115.700 -0.004 0.000 2.371 339 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 339 S C 2.238 176.850 174.600 0.020 0.000 1.029 339 S CA 0.779 58.999 58.200 0.033 0.000 0.978 339 S CB -0.140 63.070 63.200 0.016 0.000 0.833 339 S HN 0.255 nan 8.310 nan 0.000 0.466 340 L N 1.136 122.302 121.223 -0.095 0.000 2.027 340 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 340 L C 2.962 179.733 176.870 -0.166 0.000 1.074 340 L CA 1.241 55.951 54.840 -0.217 0.000 0.745 340 L CB -0.718 41.049 42.059 -0.487 0.000 0.898 340 L HN 0.375 nan 8.230 nan 0.000 0.433 341 A N -0.606 122.142 122.820 -0.120 0.000 1.933 341 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 341 A C 2.228 179.791 177.584 -0.035 0.000 1.175 341 A CA 1.664 53.651 52.037 -0.084 0.000 0.628 341 A CB -0.943 18.019 19.000 -0.065 0.000 0.814 341 A HN 0.512 nan 8.150 nan 0.000 0.444 342 Y N 1.119 121.367 120.300 -0.087 0.000 2.145 342 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 342 Y C 2.631 178.491 175.900 -0.066 0.000 1.145 342 Y CA 2.475 60.536 58.100 -0.065 0.000 1.148 342 Y CB -0.542 37.889 38.460 -0.048 0.000 0.981 342 Y HN 0.307 nan 8.280 nan 0.000 0.507 343 T N 0.478 114.917 114.554 -0.192 0.000 2.746 343 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 343 T C 1.056 175.607 174.700 -0.248 0.000 1.039 343 T CA 1.026 62.972 62.100 -0.256 0.000 1.142 343 T CB -0.705 68.105 68.868 -0.096 0.000 0.866 343 T HN 0.035 nan 8.240 nan 0.000 0.444 347 R N 2.123 122.498 120.500 -0.208 0.000 2.081 347 R HA 0.245 4.585 4.340 -0.000 0.000 0.235 347 R C 1.906 178.093 176.300 -0.189 0.000 1.131 347 R CA 1.406 57.410 56.100 -0.160 0.000 0.960 347 R CB -1.108 29.108 30.300 -0.139 0.000 0.856 347 R HN 0.555 nan 8.270 nan 0.000 0.436 348 I N 0.344 120.811 120.570 -0.172 0.000 2.202 348 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 348 I C 1.993 177.985 176.117 -0.208 0.000 1.091 348 I CA 1.242 62.429 61.300 -0.188 0.000 1.368 348 I CB -0.363 37.566 38.000 -0.119 0.000 1.058 348 I HN 0.207 nan 8.210 nan 0.000 0.410 349 E N 0.967 121.061 120.200 -0.176 0.000 2.114 349 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 349 E C 1.752 178.286 176.600 -0.111 0.000 1.008 349 E CA 1.769 58.084 56.400 -0.142 0.000 0.810 349 E CB -0.111 29.511 29.700 -0.129 0.000 0.739 349 E HN 0.453 nan 8.360 nan 0.000 0.456 350 D N -0.162 120.158 120.400 -0.132 0.000 2.123 350 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 350 D C 2.058 178.293 176.300 -0.109 0.000 0.992 350 D CA 1.229 55.169 54.000 -0.100 0.000 0.833 350 D CB -0.419 40.319 40.800 -0.103 0.000 0.954 350 D HN 0.181 nan 8.370 nan 0.000 0.455 351 V N 0.132 119.911 119.914 -0.225 0.000 2.379 351 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 351 V C 2.207 178.190 176.094 -0.185 0.000 1.044 351 V CA 1.134 63.263 62.300 -0.284 0.000 1.036 351 V CB -0.468 31.027 31.823 -0.547 0.000 0.664 351 V HN 0.134 nan 8.190 nan 0.000 0.453 352 L N -1.003 120.111 121.223 -0.183 0.000 2.141 352 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 352 L C 2.552 179.384 176.870 -0.064 0.000 1.094 352 L CA 2.230 56.967 54.840 -0.171 0.000 0.763 352 L CB -0.753 41.109 42.059 -0.327 0.000 0.908 352 L HN 0.557 nan 8.230 nan 0.000 0.437 353 Y N 1.091 121.313 120.300 -0.130 0.000 2.133 353 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 353 Y C 2.965 178.815 175.900 -0.084 0.000 1.134 353 Y CA 2.125 60.173 58.100 -0.087 0.000 1.133 353 Y CB -0.429 37.981 38.460 -0.084 0.000 0.987 353 Y HN 0.242 nan 8.280 nan 0.000 0.502 354 T N -2.339 112.166 114.554 -0.082 0.000 2.962 354 T HA -0.163 4.186 4.350 -0.000 0.000 0.270 354 T C 1.572 176.161 174.700 -0.185 0.000 1.088 354 T CA 1.526 63.522 62.100 -0.174 0.000 1.127 354 T CB -0.597 68.206 68.868 -0.109 0.000 0.883 354 T HN 0.496 nan 8.240 nan 0.000 0.493 355 D N 0.991 121.304 120.400 -0.144 0.000 2.144 355 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 355 D C 2.139 178.375 176.300 -0.107 0.000 0.978 355 D CA 1.387 55.327 54.000 -0.100 0.000 0.833 355 D CB -0.477 40.287 40.800 -0.060 0.000 0.961 355 D HN 0.384 nan 8.370 nan 0.000 0.470 356 T N -0.088 114.372 114.554 -0.156 0.000 2.867 356 T HA -0.069 4.280 4.350 -0.000 0.000 0.268 356 T C 1.593 176.170 174.700 -0.205 0.000 1.057 356 T CA 0.544 62.548 62.100 -0.160 0.000 1.136 356 T CB -0.099 68.666 68.868 -0.172 0.000 0.874 356 T HN 0.080 nan 8.240 nan 0.000 0.466 357 L N 1.025 122.068 121.223 -0.301 0.000 2.141 357 L HA 0.150 4.490 4.340 -0.000 0.000 0.209 357 L C 2.677 179.465 176.870 -0.135 0.000 1.094 357 L CA 1.160 55.855 54.840 -0.241 0.000 0.763 357 L CB -1.157 40.733 42.059 -0.282 0.000 0.908 357 L HN 0.213 nan 8.230 nan 0.000 0.437 358 A N -0.959 121.791 122.820 -0.115 0.000 1.930 358 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 358 A C 2.237 179.796 177.584 -0.042 0.000 1.176 358 A CA 0.950 52.948 52.037 -0.065 0.000 0.632 358 A CB -0.562 18.406 19.000 -0.053 0.000 0.819 358 A HN 0.354 nan 8.150 nan 0.000 0.445 359 L N -0.663 120.534 121.223 -0.043 0.000 2.217 359 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 359 L C 3.078 179.932 176.870 -0.027 0.000 1.107 359 L CA 1.329 56.155 54.840 -0.024 0.000 0.783 359 L CB -0.469 41.581 42.059 -0.016 0.000 0.919 359 L HN 0.504 nan 8.230 nan 0.000 0.442 360 K N -0.095 120.279 120.400 -0.044 0.000 2.116 360 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 360 K C 2.183 178.764 176.600 -0.032 0.000 1.052 360 K CA 1.333 57.596 56.287 -0.040 0.000 0.952 360 K CB -1.236 31.231 32.500 -0.056 0.000 0.729 360 K HN 0.425 nan 8.250 nan 0.000 0.446 361 Q N 0.275 120.054 119.800 -0.036 0.000 2.123 361 Q HA 0.192 4.532 4.340 -0.000 0.000 0.199 361 Q C 1.980 177.973 176.000 -0.013 0.000 0.966 361 Q CA 1.745 57.533 55.803 -0.024 0.000 0.845 361 Q CB -1.272 27.449 28.738 -0.028 0.000 0.907 361 Q HN 0.867 nan 8.270 nan 0.000 0.439 362 T N 0.000 114.548 114.554 -0.010 0.000 3.816 362 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 362 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 362 T CB 0.000 68.871 68.868 0.004 0.000 0.612 362 T HN 0.000 nan 8.240 nan 0.000 0.658