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 2it1_1_B DATA FIRST_RESID 2 DATA SEQUENCE VEIKLENIVK KFGNFTALNN INLKIKDGEF MALLGPSGSG KSTLLYTIAG DATA SEQUENCE IYKPTSGKIY FDEKDVTELP PKDRNVGLVF QNWALYPHMT VYKNIAFPLE DATA SEQUENCE LRKAPREEID KKVREVAKML HIDKLLNRYP WQLSGGQQQR VAIARALVKE DATA SEQUENCE PEVLLLDEPL SNLDALLRLE VRAELKRLQK ELGITTVYVT HDQAEALAMA DATA SEQUENCE DRIAVIREGE ILQVGTPDEV YYKPKYKFVG GFLGNPPMNF VEAKVEDGKL DATA SEQUENCE VITEKSKLPI PKQYVEIVKE TGITEVIIGF RPHDAEIVKG EGEGIVGEVY DATA SEQUENCE SFEPLGREQI VTVSVNDSIV KVFAPEGEHF SFGEKVTIKV KEELLVLFDK DATA SEQUENCE KTEKALEFSK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.002 176.094 -0.154 0.000 1.182 2 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 2 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 3 E N 5.471 125.610 120.200 -0.102 0.000 2.197 3 E HA 0.629 4.978 4.350 -0.002 0.000 0.281 3 E C -1.151 175.387 176.600 -0.103 0.000 0.995 3 E CA -0.640 55.708 56.400 -0.086 0.000 0.808 3 E CB 1.376 31.057 29.700 -0.031 0.000 1.093 3 E HN 0.645 nan 8.360 nan 0.000 0.394 4 I N 4.698 125.192 120.570 -0.127 0.000 2.378 4 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 4 I C -0.105 176.038 176.117 0.044 0.000 0.992 4 I CA -0.670 60.570 61.300 -0.099 0.000 1.154 4 I CB 1.484 39.331 38.000 -0.256 0.000 1.315 4 I HN 0.262 nan 8.210 nan 0.000 0.448 5 K N 7.580 128.079 120.400 0.165 0.000 2.394 5 K HA 0.567 4.885 4.320 -0.002 0.000 0.260 5 K C -1.124 175.620 176.600 0.241 0.000 0.967 5 K CA -0.651 55.745 56.287 0.182 0.000 0.855 5 K CB 2.083 34.686 32.500 0.171 0.000 1.101 5 K HN 0.502 nan 8.250 nan 0.000 0.433 6 L N 2.622 123.938 121.223 0.154 0.000 2.275 6 L HA 0.347 4.686 4.340 -0.002 0.000 0.288 6 L C 0.154 177.098 176.870 0.124 0.000 1.046 6 L CA -0.402 54.516 54.840 0.130 0.000 0.805 6 L CB 1.043 43.154 42.059 0.087 0.000 1.193 6 L HN 0.602 nan 8.230 nan 0.000 0.426 7 E N 4.037 124.317 120.200 0.133 0.000 2.235 7 E HA 0.219 4.568 4.350 -0.002 0.000 0.252 7 E C -0.589 176.056 176.600 0.076 0.000 0.886 7 E CA -0.546 55.933 56.400 0.131 0.000 0.767 7 E CB 0.560 30.408 29.700 0.248 0.000 1.205 7 E HN 0.681 nan 8.360 nan 0.000 0.421 8 N N 3.343 122.072 118.700 0.048 0.000 2.740 8 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 8 N C -0.610 174.904 175.510 0.007 0.000 1.062 8 N CA 0.403 53.467 53.050 0.023 0.000 0.704 8 N CB -0.590 37.911 38.487 0.023 0.000 0.968 8 N HN 0.508 nan 8.380 nan 0.000 0.547 9 I N 1.028 121.603 120.570 0.008 0.000 2.533 9 I HA 0.138 4.306 4.170 -0.002 0.000 0.284 9 I C 0.760 176.859 176.117 -0.030 0.000 1.109 9 I CA 0.049 61.346 61.300 -0.006 0.000 1.412 9 I CB 0.474 38.481 38.000 0.011 0.000 1.396 9 I HN -0.107 nan 8.210 nan 0.000 0.543 10 V N 6.784 126.668 119.914 -0.051 0.000 2.656 10 V HA 0.507 4.625 4.120 -0.002 0.000 0.307 10 V C -0.227 175.798 176.094 -0.115 0.000 1.051 10 V CA -0.907 61.342 62.300 -0.084 0.000 0.893 10 V CB 2.478 34.250 31.823 -0.085 0.000 0.999 10 V HN 0.651 nan 8.190 nan 0.000 0.426 11 K N 3.535 123.838 120.400 -0.162 0.000 2.541 11 K HA 0.593 4.911 4.320 -0.002 0.000 0.250 11 K C -1.150 175.231 176.600 -0.364 0.000 0.950 11 K CA -0.383 55.748 56.287 -0.260 0.000 0.805 11 K CB 1.473 33.848 32.500 -0.208 0.000 1.166 11 K HN 0.662 nan 8.250 nan 0.000 0.430 12 K N 3.606 123.747 120.400 -0.431 0.000 2.324 12 K HA 0.436 4.755 4.320 -0.002 0.000 0.253 12 K C -1.009 175.292 176.600 -0.499 0.000 0.932 12 K CA -0.767 55.307 56.287 -0.355 0.000 0.799 12 K CB 1.294 33.676 32.500 -0.196 0.000 1.154 12 K HN 0.360 nan 8.250 nan 0.000 0.425 13 F N 1.947 121.911 119.950 0.023 0.000 2.366 13 F HA 0.224 4.750 4.527 -0.002 0.000 0.328 13 F C 1.186 177.014 175.800 0.047 0.000 1.180 13 F CA -0.065 57.956 58.000 0.036 0.000 1.232 13 F CB 0.578 39.622 39.000 0.073 0.000 1.513 13 F HN 0.997 nan 8.300 nan 0.000 0.540 14 G N 2.279 111.141 108.800 0.104 0.000 2.950 14 G HA2 -0.441 3.517 3.960 -0.002 0.000 0.299 14 G HA3 -0.441 3.517 3.960 -0.002 0.000 0.299 14 G C 1.102 176.041 174.900 0.064 0.000 1.310 14 G CA 0.684 45.828 45.100 0.073 0.000 0.994 14 G HN 0.499 nan 8.290 nan 0.000 0.575 15 N N 0.203 118.964 118.700 0.103 0.000 2.373 15 N HA 0.365 5.104 4.740 -0.002 0.000 0.181 15 N C 0.437 176.033 175.510 0.143 0.000 1.082 15 N CA 0.416 53.520 53.050 0.090 0.000 0.885 15 N CB 0.395 38.930 38.487 0.080 0.000 0.977 15 N HN 0.387 nan 8.380 nan 0.000 0.462 16 F N 1.755 121.724 119.950 0.032 0.000 2.410 16 F HA 0.357 4.883 4.527 -0.002 0.000 0.349 16 F C -0.296 175.522 175.800 0.030 0.000 1.117 16 F CA -0.807 57.217 58.000 0.040 0.000 1.104 16 F CB 1.028 40.073 39.000 0.076 0.000 1.122 16 F HN -0.234 nan 8.300 nan 0.000 0.483 17 T N 7.264 121.398 114.554 -0.699 0.000 2.811 17 T HA 0.430 4.778 4.350 -0.002 0.000 0.309 17 T C 1.013 175.145 174.700 -0.946 0.000 1.005 17 T CA 0.128 61.864 62.100 -0.607 0.000 0.955 17 T CB 0.958 69.610 68.868 -0.359 0.000 0.970 17 T HN 0.768 nan 8.240 nan 0.000 0.496 18 A N 4.442 126.860 122.820 -0.669 0.000 1.930 18 A HA 0.322 4.641 4.320 -0.002 0.000 0.215 18 A C 0.662 178.141 177.584 -0.175 0.000 1.176 18 A CA 0.748 52.577 52.037 -0.346 0.000 0.632 18 A CB 0.016 19.112 19.000 0.160 0.000 0.819 18 A HN 0.680 nan 8.150 nan 0.000 0.445 19 L N -0.401 120.719 121.223 -0.172 0.000 2.409 19 L HA 0.391 4.729 4.340 -0.002 0.000 0.272 19 L C -1.031 175.760 176.870 -0.132 0.000 0.980 19 L CA -0.657 54.118 54.840 -0.109 0.000 0.826 19 L CB 1.981 44.013 42.059 -0.045 0.000 1.268 19 L HN 0.144 nan 8.230 nan 0.000 0.407 20 N N 3.195 121.824 118.700 -0.119 0.000 2.776 20 N HA 0.223 4.961 4.740 -0.002 0.000 0.245 20 N C -0.364 175.099 175.510 -0.078 0.000 1.121 20 N CA -0.138 52.845 53.050 -0.112 0.000 0.852 20 N CB 0.261 38.671 38.487 -0.129 0.000 1.142 20 N HN 0.565 nan 8.380 nan 0.000 0.514 21 N N 2.531 121.195 118.700 -0.060 0.000 2.725 21 N HA -0.149 4.590 4.740 -0.002 0.000 0.256 21 N C -1.296 174.200 175.510 -0.024 0.000 1.087 21 N CA 0.285 53.313 53.050 -0.036 0.000 0.690 21 N CB -0.988 37.479 38.487 -0.034 0.000 0.891 21 N HN 0.436 nan 8.380 nan 0.000 0.553 22 I N 1.202 121.762 120.570 -0.016 0.000 2.371 22 I HA 0.227 4.396 4.170 -0.002 0.000 0.290 22 I C 0.405 176.533 176.117 0.019 0.000 1.028 22 I CA 0.006 61.305 61.300 -0.001 0.000 1.345 22 I CB 0.837 38.840 38.000 0.005 0.000 1.407 22 I HN 0.246 nan 8.210 nan 0.000 0.501 23 N N 6.983 125.697 118.700 0.024 0.000 2.448 23 N HA 0.511 5.250 4.740 -0.002 0.000 0.279 23 N C -1.332 174.203 175.510 0.041 0.000 1.025 23 N CA -0.471 52.602 53.050 0.038 0.000 0.898 23 N CB 2.942 41.450 38.487 0.034 0.000 1.303 23 N HN 0.340 nan 8.380 nan 0.000 0.495 24 L N 1.552 122.805 121.223 0.050 0.000 2.505 24 L HA 0.391 4.730 4.340 -0.002 0.000 0.266 24 L C -0.974 175.926 176.870 0.050 0.000 0.954 24 L CA -0.501 54.367 54.840 0.047 0.000 0.852 24 L CB 1.866 43.953 42.059 0.046 0.000 1.282 24 L HN 0.354 nan 8.230 nan 0.000 0.403 25 K N 5.672 126.096 120.400 0.039 0.000 2.293 25 K HA 0.605 4.923 4.320 -0.002 0.000 0.267 25 K C -1.351 175.260 176.600 0.018 0.000 1.010 25 K CA -0.471 55.834 56.287 0.030 0.000 0.875 25 K CB 0.801 33.315 32.500 0.024 0.000 1.106 25 K HN 0.697 nan 8.250 nan 0.000 0.450 26 I N 5.083 125.653 120.570 -0.000 0.000 2.312 26 I HA 0.203 4.372 4.170 -0.002 0.000 0.290 26 I C -0.008 176.087 176.117 -0.035 0.000 1.008 26 I CA -0.666 60.623 61.300 -0.018 0.000 1.226 26 I CB 1.437 39.408 38.000 -0.048 0.000 1.371 26 I HN 0.455 nan 8.210 nan 0.000 0.468 27 K N 3.577 123.966 120.400 -0.018 0.000 2.180 27 K HA 0.122 4.441 4.320 -0.002 0.000 0.251 27 K C -0.300 176.278 176.600 -0.037 0.000 1.014 27 K CA -0.624 55.651 56.287 -0.019 0.000 0.913 27 K CB 0.458 32.957 32.500 -0.002 0.000 1.008 27 K HN 0.456 nan 8.250 nan 0.000 0.490 28 D N 0.049 120.427 120.400 -0.036 0.000 2.487 28 D HA 0.074 4.713 4.640 -0.002 0.000 0.243 28 D C 0.910 177.192 176.300 -0.029 0.000 1.154 28 D CA 1.782 55.757 54.000 -0.042 0.000 0.876 28 D CB 0.176 40.958 40.800 -0.031 0.000 1.161 28 D HN 0.643 nan 8.370 nan 0.000 0.478 29 G N 3.005 111.783 108.800 -0.036 0.000 2.179 29 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 29 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 29 G C 0.311 175.214 174.900 0.006 0.000 0.977 29 G CA 0.437 45.527 45.100 -0.017 0.000 0.641 29 G HN 0.716 nan 8.290 nan 0.000 0.533 30 E N -0.416 119.788 120.200 0.007 0.000 2.319 30 E HA 0.561 4.910 4.350 -0.002 0.000 0.268 30 E C -0.840 175.807 176.600 0.079 0.000 1.050 30 E CA -1.071 55.358 56.400 0.048 0.000 0.878 30 E CB 0.477 30.200 29.700 0.037 0.000 1.066 30 E HN 0.178 nan 8.360 nan 0.000 0.406 31 F N 4.822 124.758 119.950 -0.023 0.000 2.335 31 F HA 0.313 4.838 4.527 -0.003 0.000 0.365 31 F C -0.666 175.134 175.800 -0.001 0.000 1.122 31 F CA -0.914 57.073 58.000 -0.022 0.000 1.151 31 F CB 0.902 39.870 39.000 -0.052 0.000 1.282 31 F HN 0.458 nan 8.300 nan 0.000 0.513 32 M N 6.519 126.196 119.600 0.128 0.000 2.088 32 M HA 0.644 5.122 4.480 -0.002 0.000 0.346 32 M C -0.926 175.491 176.300 0.194 0.000 1.111 32 M CA -0.296 55.097 55.300 0.156 0.000 1.017 32 M CB 0.776 33.413 32.600 0.061 0.000 1.568 32 M HN 0.555 nan 8.290 nan 0.000 0.445 33 A N 6.246 129.249 122.820 0.306 0.000 2.328 33 A HA 0.654 4.972 4.320 -0.002 0.000 0.284 33 A C -0.937 176.778 177.584 0.219 0.000 1.160 33 A CA -0.618 51.618 52.037 0.331 0.000 0.818 33 A CB 0.071 19.283 19.000 0.354 0.000 1.087 33 A HN 0.917 nan 8.150 nan 0.000 0.504 34 L N 3.305 124.646 121.223 0.196 0.000 2.264 34 L HA 0.409 4.747 4.340 -0.002 0.000 0.287 34 L C -0.663 176.307 176.870 0.167 0.000 1.039 34 L CA -0.518 54.409 54.840 0.145 0.000 0.829 34 L CB 0.929 43.051 42.059 0.105 0.000 1.211 34 L HN 0.627 nan 8.230 nan 0.000 0.427 35 L N 3.623 124.948 121.223 0.170 0.000 2.305 35 L HA 0.966 5.305 4.340 -0.002 0.000 0.284 35 L C -0.031 176.907 176.870 0.113 0.000 1.013 35 L CA 0.254 55.225 54.840 0.218 0.000 0.819 35 L CB 1.499 43.727 42.059 0.282 0.000 1.227 35 L HN 0.584 nan 8.230 nan 0.000 0.417 36 G N 4.487 113.339 108.800 0.086 0.000 2.451 36 G HA2 0.453 4.412 3.960 -0.002 0.000 0.292 36 G HA3 0.453 4.412 3.960 -0.002 0.000 0.292 36 G C -3.422 171.458 174.900 -0.033 0.000 1.427 36 G CA -0.684 44.265 45.100 -0.251 0.000 0.792 36 G HN 0.445 nan 8.290 nan 0.000 0.498 37 P HA 0.361 nan 4.420 nan 0.000 0.279 37 P C 0.206 177.587 177.300 0.135 0.000 1.282 37 P CA -0.204 63.023 63.100 0.212 0.000 0.788 37 P CB 0.892 32.748 31.700 0.261 0.000 1.139 38 S N -0.972 114.797 115.700 0.115 0.000 2.563 38 S HA 0.324 4.793 4.470 -0.002 0.000 0.284 38 S C 1.479 176.110 174.600 0.050 0.000 1.331 38 S CA 1.000 59.241 58.200 0.068 0.000 1.047 38 S CB -0.837 62.379 63.200 0.026 0.000 0.859 38 S HN 0.946 nan 8.310 nan 0.000 0.514 39 G N 1.408 110.234 108.800 0.043 0.000 2.168 39 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 39 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 39 G C 0.891 175.828 174.900 0.061 0.000 0.977 39 G CA 0.685 45.812 45.100 0.045 0.000 0.659 39 G HN 1.064 nan 8.290 nan 0.000 0.533 40 S N -0.924 114.799 115.700 0.038 0.000 2.522 40 S HA 0.382 4.851 4.470 -0.002 0.000 0.227 40 S C 2.299 176.905 174.600 0.011 0.000 0.986 40 S CA 1.414 59.608 58.200 -0.012 0.000 0.929 40 S CB 0.161 63.325 63.200 -0.059 0.000 0.769 40 S HN 2.362 nan 8.310 nan 0.000 0.529 41 G N 2.358 111.200 108.800 0.070 0.000 2.194 41 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.236 41 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.236 41 G C 0.846 175.800 174.900 0.090 0.000 0.987 41 G CA 0.416 45.571 45.100 0.091 0.000 0.635 41 G HN 0.711 nan 8.290 nan 0.000 0.520 42 K N 0.499 120.943 120.400 0.073 0.000 2.063 42 K HA 0.033 4.351 4.320 -0.002 0.000 0.208 42 K C 2.247 178.915 176.600 0.112 0.000 1.048 42 K CA 2.017 58.353 56.287 0.083 0.000 0.928 42 K CB -0.425 32.124 32.500 0.082 0.000 0.713 42 K HN 0.267 nan 8.250 nan 0.000 0.442 43 S N 0.758 116.531 115.700 0.122 0.000 2.371 43 S HA -0.069 4.400 4.470 -0.002 0.000 0.224 43 S C 1.942 176.655 174.600 0.188 0.000 1.029 43 S CA 1.504 59.796 58.200 0.153 0.000 0.978 43 S CB -0.352 62.900 63.200 0.086 0.000 0.833 43 S HN 0.448 nan 8.310 nan 0.000 0.466 44 T N 2.907 117.581 114.554 0.199 0.000 2.699 44 T HA -0.110 4.238 4.350 -0.002 0.000 0.268 44 T C 1.731 176.596 174.700 0.276 0.000 1.036 44 T CA 1.203 63.510 62.100 0.344 0.000 1.147 44 T CB -0.444 68.649 68.868 0.375 0.000 0.862 44 T HN 0.178 nan 8.240 nan 0.000 0.446 45 L N 0.790 122.122 121.223 0.183 0.000 2.017 45 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 45 L C 2.185 179.125 176.870 0.117 0.000 1.073 45 L CA 1.473 56.392 54.840 0.132 0.000 0.745 45 L CB -0.954 41.161 42.059 0.092 0.000 0.894 45 L HN 0.181 nan 8.230 nan 0.000 0.432 46 L N -1.491 119.809 121.223 0.128 0.000 2.012 46 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 46 L C 2.274 179.165 176.870 0.035 0.000 1.073 46 L CA 1.781 56.672 54.840 0.085 0.000 0.748 46 L CB -0.723 41.396 42.059 0.100 0.000 0.891 46 L HN 0.295 nan 8.230 nan 0.000 0.431 47 Y N -0.507 119.694 120.300 -0.165 0.000 2.333 47 Y HA -0.188 4.360 4.550 -0.002 0.000 0.290 47 Y C 2.542 178.283 175.900 -0.266 0.000 1.144 47 Y CA 1.640 59.508 58.100 -0.387 0.000 1.228 47 Y CB -0.989 36.821 38.460 -1.082 0.000 0.985 47 Y HN 0.220 nan 8.280 nan 0.000 0.542 48 T N -0.189 114.400 114.554 0.057 0.000 2.896 48 T HA -0.079 4.270 4.350 -0.002 0.000 0.263 48 T C 1.999 176.741 174.700 0.070 0.000 1.050 48 T CA 1.191 63.358 62.100 0.112 0.000 1.140 48 T CB -0.305 68.655 68.868 0.153 0.000 0.877 48 T HN 0.225 nan 8.240 nan 0.000 0.457 49 I N 1.572 122.184 120.570 0.069 0.000 2.252 49 I HA -0.128 4.040 4.170 -0.002 0.000 0.245 49 I C 2.872 179.059 176.117 0.116 0.000 1.102 49 I CA 1.000 62.369 61.300 0.115 0.000 1.385 49 I CB -0.407 37.647 38.000 0.090 0.000 1.064 49 I HN 0.172 nan 8.210 nan 0.000 0.414 50 A N 0.194 123.018 122.820 0.006 0.000 1.933 50 A HA 0.024 4.342 4.320 -0.002 0.000 0.218 50 A C 2.110 179.669 177.584 -0.042 0.000 1.175 50 A CA 1.669 53.680 52.037 -0.044 0.000 0.628 50 A CB -0.856 18.029 19.000 -0.193 0.000 0.814 50 A HN 0.608 nan 8.150 nan 0.000 0.444 51 G N -1.792 106.991 108.800 -0.029 0.000 2.179 51 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 51 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 51 G C 0.847 175.772 174.900 0.041 0.000 0.990 51 G CA 0.369 45.460 45.100 -0.014 0.000 0.646 51 G HN 0.405 nan 8.290 nan 0.000 0.517 52 I N -0.045 120.549 120.570 0.039 0.000 2.252 52 I HA 0.050 4.219 4.170 -0.002 0.000 0.245 52 I C 0.960 177.297 176.117 0.366 0.000 1.102 52 I CA 0.920 62.310 61.300 0.150 0.000 1.385 52 I CB -0.179 37.905 38.000 0.141 0.000 1.064 52 I HN 0.145 nan 8.210 nan 0.000 0.414 53 Y N 1.775 122.184 120.300 0.182 0.000 2.334 53 Y HA 0.428 4.976 4.550 -0.003 0.000 0.328 53 Y C 0.265 176.205 175.900 0.068 0.000 1.130 53 Y CA -1.785 56.403 58.100 0.146 0.000 1.163 53 Y CB 0.357 38.931 38.460 0.191 0.000 1.207 53 Y HN -0.149 nan 8.280 nan 0.000 0.471 54 K N 3.506 124.021 120.400 0.191 0.000 2.138 54 K HA 0.461 4.779 4.320 -0.002 0.000 0.263 54 K C -2.732 173.879 176.600 0.019 0.000 0.965 54 K CA -2.310 54.019 56.287 0.070 0.000 0.868 54 K CB 1.116 33.633 32.500 0.029 0.000 1.083 54 K HN 0.324 nan 8.250 nan 0.000 0.443 55 P HA 0.102 nan 4.420 nan 0.000 0.269 55 P C 0.446 177.701 177.300 -0.075 0.000 1.209 55 P CA -0.029 63.045 63.100 -0.042 0.000 0.776 55 P CB 0.494 32.173 31.700 -0.035 0.000 0.876 56 T N -0.602 113.884 114.554 -0.112 0.000 2.821 56 T HA -0.004 4.345 4.350 -0.002 0.000 0.267 56 T C 0.839 175.492 174.700 -0.077 0.000 1.046 56 T CA 1.391 63.422 62.100 -0.115 0.000 1.139 56 T CB -0.199 68.579 68.868 -0.150 0.000 0.871 56 T HN 0.697 nan 8.240 nan 0.000 0.454 57 S N -0.833 114.826 115.700 -0.068 0.000 2.550 57 S HA 0.680 5.148 4.470 -0.002 0.000 0.270 57 S C -0.421 174.156 174.600 -0.038 0.000 1.145 57 S CA -0.087 58.085 58.200 -0.048 0.000 0.852 57 S CB 2.058 65.233 63.200 -0.043 0.000 1.119 57 S HN 0.880 nan 8.310 nan 0.000 0.465 58 G N 1.520 110.304 108.800 -0.027 0.000 2.423 58 G HA2 0.288 4.247 3.960 -0.002 0.000 0.684 58 G HA3 0.288 4.247 3.960 -0.002 0.000 0.684 58 G C -2.121 172.758 174.900 -0.036 0.000 1.309 58 G CA -1.002 44.090 45.100 -0.013 0.000 0.950 58 G HN 0.743 nan 8.290 nan 0.000 0.587 59 K N -0.696 119.685 120.400 -0.031 0.000 2.385 59 K HA 0.771 5.089 4.320 -0.002 0.000 0.248 59 K C -0.664 175.822 176.600 -0.190 0.000 0.955 59 K CA -0.769 55.420 56.287 -0.164 0.000 0.816 59 K CB 2.329 34.699 32.500 -0.217 0.000 1.250 59 K HN 0.547 nan 8.250 nan 0.000 0.434 60 I N 2.092 122.451 120.570 -0.352 0.000 2.436 60 I HA 0.331 4.500 4.170 -0.002 0.000 0.289 60 I C -1.151 174.740 176.117 -0.377 0.000 1.010 60 I CA -0.861 60.326 61.300 -0.188 0.000 1.098 60 I CB 1.159 39.130 38.000 -0.049 0.000 1.266 60 I HN 0.375 nan 8.210 nan 0.000 0.434 61 Y N 5.443 125.843 120.300 0.166 0.000 2.364 61 Y HA 0.551 5.102 4.550 0.002 0.000 0.340 61 Y C -0.642 175.500 175.900 0.403 0.000 0.975 61 Y CA -0.769 57.442 58.100 0.185 0.000 1.089 61 Y CB 1.335 39.859 38.460 0.107 0.000 1.192 61 Y HN 0.276 nan 8.280 nan 0.000 0.454 62 F N 3.491 123.510 119.950 0.116 0.000 2.388 62 F HA 0.307 4.832 4.527 -0.003 0.000 0.358 62 F C 0.603 176.448 175.800 0.074 0.000 1.122 62 F CA -1.152 56.889 58.000 0.068 0.000 1.056 62 F CB 0.690 39.705 39.000 0.025 0.000 1.155 62 F HN 0.653 nan 8.300 nan 0.000 0.461 63 D N 1.926 122.433 120.400 0.179 0.000 4.471 63 D HA -0.325 4.313 4.640 -0.002 0.000 0.191 63 D C 0.913 177.286 176.300 0.121 0.000 0.625 63 D CA 2.271 56.337 54.000 0.109 0.000 1.190 63 D CB -0.376 40.475 40.800 0.085 0.000 0.677 63 D HN 0.714 nan 8.370 nan 0.000 0.467 64 E N 0.194 120.470 120.200 0.127 0.000 2.641 64 E HA 0.148 4.497 4.350 -0.002 0.000 0.224 64 E C 0.224 176.950 176.600 0.209 0.000 0.951 64 E CA -0.186 56.281 56.400 0.112 0.000 1.102 64 E CB 1.129 30.856 29.700 0.045 0.000 1.091 64 E HN 0.130 nan 8.360 nan 0.000 0.507 65 K N 2.289 122.818 120.400 0.214 0.000 2.297 65 K HA 0.025 4.344 4.320 -0.002 0.000 0.286 65 K C -0.589 176.121 176.600 0.182 0.000 1.053 65 K CA -0.365 56.023 56.287 0.168 0.000 0.940 65 K CB 0.677 33.233 32.500 0.094 0.000 1.019 65 K HN -0.165 nan 8.250 nan 0.000 0.475 66 D N 4.419 124.888 120.400 0.115 0.000 2.346 66 D HA -0.006 4.632 4.640 -0.002 0.000 0.260 66 D C 0.500 176.693 176.300 -0.179 0.000 1.252 66 D CA -0.202 53.701 54.000 -0.161 0.000 0.895 66 D CB 0.899 41.630 40.800 -0.115 0.000 1.097 66 D HN 0.341 nan 8.370 nan 0.000 0.489 67 V N 1.398 121.148 119.914 -0.273 0.000 3.376 67 V HA 0.115 4.234 4.120 -0.002 0.000 0.313 67 V C 1.611 177.532 176.094 -0.290 0.000 1.393 67 V CA -0.047 62.066 62.300 -0.313 0.000 1.125 67 V CB -0.191 31.292 31.823 -0.566 0.000 1.037 67 V HN 0.381 nan 8.190 nan 0.000 0.440 68 T N 1.340 115.740 114.554 -0.257 0.000 2.699 68 T HA -0.201 4.147 4.350 -0.002 0.000 0.268 68 T C 1.560 176.179 174.700 -0.135 0.000 1.036 68 T CA 2.552 64.534 62.100 -0.197 0.000 1.147 68 T CB -0.201 68.552 68.868 -0.192 0.000 0.862 68 T HN 0.720 nan 8.240 nan 0.000 0.446 69 E N 0.142 120.269 120.200 -0.120 0.000 2.478 69 E HA 0.168 4.517 4.350 -0.002 0.000 0.194 69 E C 0.072 176.625 176.600 -0.078 0.000 1.045 69 E CA -0.091 56.260 56.400 -0.081 0.000 0.868 69 E CB 0.077 29.738 29.700 -0.065 0.000 0.885 69 E HN 0.461 nan 8.360 nan 0.000 0.505 70 L N 3.009 124.165 121.223 -0.113 0.000 2.371 70 L HA 0.258 4.597 4.340 -0.002 0.000 0.272 70 L C -1.974 174.837 176.870 -0.098 0.000 1.124 70 L CA -2.113 52.662 54.840 -0.109 0.000 0.816 70 L CB 0.206 42.175 42.059 -0.149 0.000 1.129 70 L HN -0.148 nan 8.230 nan 0.000 0.448 71 P HA 0.182 nan 4.420 nan 0.000 0.274 71 P C -2.348 174.913 177.300 -0.065 0.000 1.256 71 P CA -1.581 61.492 63.100 -0.045 0.000 0.795 71 P CB 0.178 31.865 31.700 -0.021 0.000 1.038 72 P HA -0.205 nan 4.420 nan 0.000 0.216 72 P C 1.706 178.978 177.300 -0.046 0.000 1.157 72 P CA 2.103 65.174 63.100 -0.049 0.000 0.880 72 P CB -0.145 31.533 31.700 -0.036 0.000 0.791 73 K N -0.346 120.031 120.400 -0.038 0.000 2.103 73 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 73 K C 1.159 177.736 176.600 -0.038 0.000 1.048 73 K CA 1.827 58.092 56.287 -0.035 0.000 0.930 73 K CB -0.480 32.002 32.500 -0.031 0.000 0.716 73 K HN 0.045 nan 8.250 nan 0.000 0.444 74 D N -0.046 120.324 120.400 -0.051 0.000 2.323 74 D HA -0.023 4.616 4.640 -0.002 0.000 0.209 74 D C 1.502 177.753 176.300 -0.082 0.000 0.973 74 D CA 0.577 54.542 54.000 -0.059 0.000 0.874 74 D CB 0.147 40.908 40.800 -0.064 0.000 0.930 74 D HN 0.222 nan 8.370 nan 0.000 0.521 75 R N 0.465 120.899 120.500 -0.109 0.000 2.297 75 R HA 0.083 4.422 4.340 -0.002 0.000 0.197 75 R C -0.026 176.300 176.300 0.043 0.000 0.943 75 R CA -0.052 55.954 56.100 -0.158 0.000 1.038 75 R CB 0.066 30.170 30.300 -0.326 0.000 0.957 75 R HN -0.027 nan 8.270 nan 0.000 0.484 76 N N 0.767 119.482 118.700 0.024 0.000 2.738 76 N HA -0.122 4.616 4.740 -0.002 0.000 0.249 76 N C -0.385 175.165 175.510 0.067 0.000 1.047 76 N CA 1.137 54.212 53.050 0.042 0.000 0.707 76 N CB -1.506 37.013 38.487 0.054 0.000 0.937 76 N HN 0.176 nan 8.380 nan 0.000 0.545 77 V N -2.334 117.611 119.914 0.051 0.000 2.644 77 V HA 0.905 5.024 4.120 -0.002 0.000 0.295 77 V C 1.037 177.106 176.094 -0.042 0.000 1.053 77 V CA -0.189 62.130 62.300 0.031 0.000 0.987 77 V CB 1.991 33.837 31.823 0.039 0.000 1.006 77 V HN 0.227 nan 8.190 nan 0.000 0.472 78 G N 4.134 112.891 108.800 -0.070 0.000 2.468 78 G HA2 0.587 4.545 3.960 -0.002 0.000 0.315 78 G HA3 0.587 4.545 3.960 -0.002 0.000 0.315 78 G C -1.220 173.589 174.900 -0.152 0.000 1.203 78 G CA -0.469 44.563 45.100 -0.114 0.000 0.962 78 G HN 0.965 nan 8.290 nan 0.000 0.476 79 L N 3.740 124.838 121.223 -0.209 0.000 2.313 79 L HA 0.702 5.041 4.340 -0.002 0.000 0.283 79 L C -0.665 175.981 176.870 -0.373 0.000 1.013 79 L CA -0.820 53.857 54.840 -0.273 0.000 0.816 79 L CB 2.140 44.017 42.059 -0.303 0.000 1.236 79 L HN 0.232 nan 8.230 nan 0.000 0.419 80 V N 6.016 125.756 119.914 -0.290 0.000 2.334 80 V HA 0.387 4.506 4.120 -0.002 0.000 0.281 80 V C -0.048 176.011 176.094 -0.058 0.000 1.016 80 V CA -0.576 61.558 62.300 -0.277 0.000 0.832 80 V CB 0.698 32.368 31.823 -0.255 0.000 0.999 80 V HN 0.502 nan 8.190 nan 0.000 0.439 81 F N 2.171 122.183 119.950 0.103 0.000 2.490 81 F HA 0.146 4.671 4.527 -0.002 0.000 0.336 81 F C 1.719 177.685 175.800 0.278 0.000 1.178 81 F CA -0.198 57.917 58.000 0.191 0.000 1.301 81 F CB 0.352 39.479 39.000 0.212 0.000 1.175 81 F HN 0.574 nan 8.300 nan 0.000 0.593 82 Q N 0.730 120.789 119.800 0.432 0.000 2.046 82 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 82 Q C 0.228 176.357 176.000 0.215 0.000 0.975 82 Q CA 1.363 57.341 55.803 0.293 0.000 0.836 82 Q CB -0.003 28.841 28.738 0.176 0.000 0.896 82 Q HN 0.537 nan 8.270 nan 0.000 0.428 83 N N 1.522 120.316 118.700 0.157 0.000 3.131 83 N HA 0.048 4.786 4.740 -0.002 0.000 0.312 83 N C -0.671 174.885 175.510 0.077 0.000 1.433 83 N CA -0.126 52.913 53.050 -0.017 0.000 1.141 83 N CB -0.079 38.383 38.487 -0.041 0.000 1.431 83 N HN 0.335 nan 8.380 nan 0.000 0.523 84 W N 0.804 122.209 121.300 0.176 0.000 2.123 84 W HA 0.522 5.181 4.660 -0.002 0.000 0.351 84 W C -0.596 175.959 176.519 0.060 0.000 1.292 84 W CA -0.776 56.656 57.345 0.144 0.000 1.263 84 W CB 0.181 29.674 29.460 0.056 0.000 1.165 84 W HN 0.031 nan 8.180 nan 0.000 0.590 85 A N 2.911 125.916 122.820 0.307 0.000 2.604 85 A HA 0.674 4.993 4.320 -0.002 0.000 0.295 85 A C -1.527 176.141 177.584 0.141 0.000 1.067 85 A CA -1.110 50.984 52.037 0.095 0.000 0.683 85 A CB 1.139 20.093 19.000 -0.076 0.000 1.281 85 A HN 0.667 nan 8.150 nan 0.000 0.407 86 L N 0.886 122.186 121.223 0.128 0.000 2.343 86 L HA 0.448 4.786 4.340 -0.002 0.000 0.275 86 L C -0.831 176.032 176.870 -0.011 0.000 1.056 86 L CA -0.815 54.076 54.840 0.085 0.000 0.804 86 L CB 0.922 43.088 42.059 0.179 0.000 1.203 86 L HN 0.731 nan 8.230 nan 0.000 0.440 87 Y N 2.831 123.179 120.300 0.080 0.000 2.544 87 Y HA 0.063 4.611 4.550 -0.002 0.000 0.330 87 Y C -1.257 174.667 175.900 0.039 0.000 1.136 87 Y CA -1.460 56.655 58.100 0.024 0.000 1.417 87 Y CB 0.181 38.619 38.460 -0.036 0.000 1.229 87 Y HN 0.417 nan 8.280 nan 0.000 0.532 88 P HA -0.145 nan 4.420 nan 0.000 0.225 88 P C 0.685 178.048 177.300 0.106 0.000 1.156 88 P CA 1.636 64.778 63.100 0.069 0.000 0.787 88 P CB 0.459 32.104 31.700 -0.091 0.000 0.802 89 H N -1.291 117.890 119.070 0.185 0.000 2.548 89 H HA 0.294 4.848 4.556 -0.002 0.000 0.265 89 H C 1.072 176.564 175.328 0.274 0.000 0.969 89 H CA 0.270 56.392 56.048 0.124 0.000 1.155 89 H CB -0.188 29.598 29.762 0.039 0.000 1.394 89 H HN 0.241 nan 8.280 nan 0.000 0.570 90 M N 1.341 121.167 119.600 0.376 0.000 2.264 90 M HA 0.145 4.624 4.480 -0.002 0.000 0.352 90 M C 0.598 177.061 176.300 0.272 0.000 1.173 90 M CA -0.549 54.919 55.300 0.280 0.000 1.075 90 M CB 1.661 34.339 32.600 0.130 0.000 1.621 90 M HN 0.040 nan 8.290 nan 0.000 0.457 91 T N -0.456 114.133 114.554 0.058 0.000 2.734 91 T HA 0.105 4.454 4.350 -0.002 0.000 0.314 91 T C 1.254 175.941 174.700 -0.020 0.000 1.057 91 T CA -0.895 61.075 62.100 -0.216 0.000 1.047 91 T CB 0.597 69.315 68.868 -0.250 0.000 0.991 91 T HN 0.444 nan 8.240 nan 0.000 0.540 92 V N 0.929 120.812 119.914 -0.053 0.000 2.332 92 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 92 V C 2.101 178.226 176.094 0.052 0.000 1.055 92 V CA 2.054 64.361 62.300 0.011 0.000 1.038 92 V CB -1.337 30.478 31.823 -0.014 0.000 0.651 92 V HN 0.901 nan 8.190 nan 0.000 0.450 93 Y N 1.021 121.290 120.300 -0.051 0.000 2.097 93 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 93 Y C 2.664 178.572 175.900 0.015 0.000 1.152 93 Y CA 2.130 60.217 58.100 -0.022 0.000 1.136 93 Y CB -0.237 38.202 38.460 -0.036 0.000 0.975 93 Y HN 0.007 nan 8.280 nan 0.000 0.498 94 K N 0.614 121.189 120.400 0.292 0.000 2.097 94 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 94 K C 1.832 178.525 176.600 0.155 0.000 1.049 94 K CA 1.309 57.731 56.287 0.225 0.000 0.933 94 K CB -0.552 32.042 32.500 0.157 0.000 0.717 94 K HN 0.455 nan 8.250 nan 0.000 0.442 95 N N 0.887 119.665 118.700 0.130 0.000 2.104 95 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 95 N C 2.009 177.602 175.510 0.139 0.000 1.024 95 N CA 1.211 54.359 53.050 0.163 0.000 0.853 95 N CB -0.121 38.451 38.487 0.142 0.000 1.008 95 N HN 0.227 nan 8.380 nan 0.000 0.424 96 I N 0.989 121.582 120.570 0.038 0.000 2.286 96 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 96 I C 2.387 178.488 176.117 -0.027 0.000 1.104 96 I CA 0.710 61.991 61.300 -0.031 0.000 1.397 96 I CB -0.269 37.655 38.000 -0.126 0.000 1.072 96 I HN 0.027 nan 8.210 nan 0.000 0.417 97 A N 0.704 123.499 122.820 -0.042 0.000 1.972 97 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 97 A C 2.211 179.874 177.584 0.131 0.000 1.169 97 A CA 1.274 53.312 52.037 0.003 0.000 0.635 97 A CB -0.924 18.105 19.000 0.047 0.000 0.810 97 A HN 0.408 nan 8.150 nan 0.000 0.446 98 F N 1.344 121.310 119.950 0.026 0.000 2.091 98 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 98 F C -0.688 175.135 175.800 0.038 0.000 1.103 98 F CA 1.865 59.895 58.000 0.050 0.000 1.228 98 F CB -1.322 37.737 39.000 0.098 0.000 0.984 98 F HN 0.181 nan 8.300 nan 0.000 0.477 99 P HA -0.155 nan 4.420 nan 0.000 0.218 99 P C 2.054 179.287 177.300 -0.113 0.000 1.148 99 P CA 1.570 64.598 63.100 -0.119 0.000 0.822 99 P CB -0.110 31.562 31.700 -0.046 0.000 0.784 100 L N -0.718 120.470 121.223 -0.059 0.000 2.131 100 L HA -0.092 4.246 4.340 -0.002 0.000 0.206 100 L C 2.322 179.166 176.870 -0.043 0.000 1.087 100 L CA 1.335 56.147 54.840 -0.046 0.000 0.767 100 L CB -0.799 41.243 42.059 -0.029 0.000 0.917 100 L HN -0.011 nan 8.230 nan 0.000 0.441 101 E N 0.338 120.521 120.200 -0.028 0.000 2.150 101 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 101 E C 2.274 178.820 176.600 -0.089 0.000 0.985 101 E CA 0.942 57.335 56.400 -0.012 0.000 0.814 101 E CB -0.066 29.686 29.700 0.086 0.000 0.752 101 E HN 0.465 nan 8.360 nan 0.000 0.466 102 L N 0.459 121.550 121.223 -0.220 0.000 2.291 102 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 102 L C 2.493 179.287 176.870 -0.127 0.000 1.120 102 L CA 0.626 55.324 54.840 -0.237 0.000 0.799 102 L CB -0.171 41.654 42.059 -0.390 0.000 0.925 102 L HN 0.004 nan 8.230 nan 0.000 0.446 103 R N 0.852 121.293 120.500 -0.099 0.000 2.334 103 R HA -0.029 4.310 4.340 -0.002 0.000 0.220 103 R C -0.044 176.232 176.300 -0.040 0.000 0.917 103 R CA 0.035 56.097 56.100 -0.062 0.000 1.073 103 R CB 0.214 30.480 30.300 -0.057 0.000 1.056 103 R HN 0.046 nan 8.270 nan 0.000 0.506 104 K N -0.632 119.746 120.400 -0.036 0.000 3.071 104 K HA -0.182 4.137 4.320 -0.002 0.000 0.265 104 K C -0.537 176.057 176.600 -0.010 0.000 1.060 104 K CA 0.988 57.265 56.287 -0.017 0.000 0.767 104 K CB -2.262 30.230 32.500 -0.014 0.000 1.241 104 K HN 0.406 nan 8.250 nan 0.000 0.486 105 A N 1.658 124.472 122.820 -0.010 0.000 2.425 105 A HA 0.454 4.772 4.320 -0.002 0.000 0.249 105 A C -1.421 176.168 177.584 0.008 0.000 1.084 105 A CA -0.867 51.167 52.037 -0.004 0.000 0.781 105 A CB 0.114 19.108 19.000 -0.009 0.000 1.019 105 A HN 0.080 nan 8.150 nan 0.000 0.490 106 P HA 0.111 nan 4.420 nan 0.000 0.274 106 P C 0.776 178.091 177.300 0.026 0.000 1.237 106 P CA -0.487 62.622 63.100 0.016 0.000 0.793 106 P CB 0.647 32.354 31.700 0.011 0.000 0.977 107 R N 1.905 122.425 120.500 0.033 0.000 2.112 107 R HA -0.217 4.122 4.340 -0.002 0.000 0.242 107 R C 1.960 178.289 176.300 0.048 0.000 1.137 107 R CA 2.357 58.485 56.100 0.046 0.000 0.944 107 R CB -0.369 29.954 30.300 0.039 0.000 0.857 107 R HN 0.589 nan 8.270 nan 0.000 0.435 108 E N 0.284 120.504 120.200 0.033 0.000 2.110 108 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 108 E C 1.783 178.397 176.600 0.024 0.000 0.988 108 E CA 1.553 57.971 56.400 0.029 0.000 0.804 108 E CB -0.457 29.254 29.700 0.019 0.000 0.745 108 E HN 0.626 nan 8.360 nan 0.000 0.458 109 E N 1.212 121.422 120.200 0.016 0.000 2.051 109 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 109 E C 2.386 178.987 176.600 0.003 0.000 0.991 109 E CA 1.074 57.477 56.400 0.005 0.000 0.799 109 E CB -0.109 29.591 29.700 -0.000 0.000 0.748 109 E HN 0.304 nan 8.360 nan 0.000 0.449 110 I N 1.179 121.758 120.570 0.016 0.000 2.091 110 I HA -0.296 3.873 4.170 -0.002 0.000 0.239 110 I C 2.403 178.520 176.117 -0.001 0.000 1.061 110 I CA 1.848 63.153 61.300 0.009 0.000 1.317 110 I CB -0.393 37.639 38.000 0.053 0.000 1.031 110 I HN 0.228 nan 8.210 nan 0.000 0.401 111 D N 0.746 121.191 120.400 0.075 0.000 2.117 111 D HA -0.240 4.399 4.640 -0.002 0.000 0.197 111 D C 2.193 178.521 176.300 0.045 0.000 0.987 111 D CA 1.438 55.516 54.000 0.130 0.000 0.829 111 D CB -0.003 40.898 40.800 0.168 0.000 0.961 111 D HN 0.117 nan 8.370 nan 0.000 0.460 112 K N 0.160 120.574 120.400 0.023 0.000 2.026 112 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 112 K C 2.032 178.618 176.600 -0.024 0.000 1.048 112 K CA 1.226 57.516 56.287 0.004 0.000 0.929 112 K CB 0.051 32.553 32.500 0.003 0.000 0.713 112 K HN -0.006 nan 8.250 nan 0.000 0.439 113 K N 0.062 120.438 120.400 -0.041 0.000 2.057 113 K HA -0.086 4.232 4.320 -0.002 0.000 0.206 113 K C 2.010 178.551 176.600 -0.098 0.000 1.050 113 K CA 1.324 57.574 56.287 -0.062 0.000 0.935 113 K CB -0.006 32.458 32.500 -0.060 0.000 0.715 113 K HN -0.026 nan 8.250 nan 0.000 0.439 114 V N 1.389 121.211 119.914 -0.153 0.000 2.295 114 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 114 V C 2.196 178.185 176.094 -0.174 0.000 1.049 114 V CA 1.743 63.891 62.300 -0.254 0.000 1.024 114 V CB -0.439 31.031 31.823 -0.588 0.000 0.648 114 V HN 0.280 nan 8.190 nan 0.000 0.447 115 R N -0.341 120.101 120.500 -0.096 0.000 2.092 115 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 115 R C 2.314 178.597 176.300 -0.028 0.000 1.119 115 R CA 1.523 57.610 56.100 -0.021 0.000 0.970 115 R CB -0.276 30.048 30.300 0.040 0.000 0.864 115 R HN 0.622 nan 8.270 nan 0.000 0.440 116 E N 0.326 120.504 120.200 -0.037 0.000 2.051 116 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 116 E C 2.127 178.693 176.600 -0.057 0.000 0.991 116 E CA 1.692 58.069 56.400 -0.038 0.000 0.799 116 E CB -0.061 29.617 29.700 -0.036 0.000 0.748 116 E HN 0.264 nan 8.360 nan 0.000 0.449 117 V N -0.928 118.942 119.914 -0.074 0.000 2.515 117 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 117 V C 2.187 178.226 176.094 -0.092 0.000 1.058 117 V CA 1.592 63.839 62.300 -0.088 0.000 1.064 117 V CB -0.720 31.046 31.823 -0.096 0.000 0.675 117 V HN 0.204 nan 8.190 nan 0.000 0.461 118 A N 0.833 123.606 122.820 -0.078 0.000 1.873 118 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 118 A C 2.308 179.864 177.584 -0.047 0.000 1.186 118 A CA 2.099 54.099 52.037 -0.060 0.000 0.616 118 A CB -0.594 18.382 19.000 -0.040 0.000 0.823 118 A HN 0.595 nan 8.150 nan 0.000 0.442 119 K N -1.046 119.333 120.400 -0.034 0.000 2.044 119 K HA -0.180 4.138 4.320 -0.002 0.000 0.210 119 K C 2.170 178.720 176.600 -0.083 0.000 1.049 119 K CA 1.877 58.155 56.287 -0.015 0.000 0.927 119 K CB -0.309 32.189 32.500 -0.003 0.000 0.713 119 K HN 0.596 nan 8.250 nan 0.000 0.443 120 M N 0.523 120.047 119.600 -0.126 0.000 2.213 120 M HA -0.133 4.345 4.480 -0.002 0.000 0.263 120 M C 1.136 177.214 176.300 -0.371 0.000 1.062 120 M CA 1.338 56.514 55.300 -0.207 0.000 1.105 120 M CB 0.245 32.764 32.600 -0.135 0.000 1.385 120 M HN 0.061 nan 8.290 nan 0.000 0.417 121 L N -0.289 120.771 121.223 -0.271 0.000 2.611 121 L HA 0.075 4.413 4.340 -0.002 0.000 0.229 121 L C -0.027 176.725 176.870 -0.196 0.000 1.137 121 L CA 0.852 55.537 54.840 -0.258 0.000 0.901 121 L CB -1.800 40.172 42.059 -0.144 0.000 1.098 121 L HN 0.512 nan 8.230 nan 0.000 0.456 122 H N -0.547 118.509 119.070 -0.024 0.000 2.770 122 H HA -0.182 4.372 4.556 -0.002 0.000 0.309 122 H C 1.204 176.521 175.328 -0.018 0.000 1.206 122 H CA 0.714 56.751 56.048 -0.018 0.000 1.147 122 H CB -1.480 28.273 29.762 -0.015 0.000 1.422 122 H HN 0.540 nan 8.280 nan 0.000 0.420 123 I N -2.858 117.744 120.570 0.053 0.000 4.147 123 I HA 0.096 4.265 4.170 -0.002 0.000 0.329 123 I C 1.588 177.715 176.117 0.016 0.000 1.424 123 I CA -0.128 61.186 61.300 0.024 0.000 1.127 123 I CB 0.337 38.333 38.000 -0.006 0.000 1.128 123 I HN 0.118 nan 8.210 nan 0.000 0.417 124 D N 2.186 122.602 120.400 0.025 0.000 2.263 124 D HA -0.214 4.425 4.640 -0.002 0.000 0.208 124 D C 1.326 177.640 176.300 0.022 0.000 0.971 124 D CA 0.912 54.926 54.000 0.024 0.000 0.867 124 D CB -0.094 40.723 40.800 0.028 0.000 0.929 124 D HN 0.485 nan 8.370 nan 0.000 0.492 125 K N -0.036 120.375 120.400 0.017 0.000 2.444 125 K HA 0.194 4.512 4.320 -0.002 0.000 0.193 125 K C 1.502 178.097 176.600 -0.008 0.000 1.024 125 K CA 0.040 56.330 56.287 0.005 0.000 1.077 125 K CB 0.397 32.899 32.500 0.004 0.000 0.833 125 K HN 0.204 nan 8.250 nan 0.000 0.517 126 L N 0.355 121.572 121.223 -0.008 0.000 2.728 126 L HA 0.154 4.492 4.340 -0.002 0.000 0.238 126 L C 1.340 178.189 176.870 -0.034 0.000 1.143 126 L CA -0.069 54.754 54.840 -0.029 0.000 0.937 126 L CB 0.020 42.065 42.059 -0.023 0.000 1.225 126 L HN 0.083 nan 8.230 nan 0.000 0.507 127 L N 0.419 121.640 121.223 -0.003 0.000 2.191 127 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 127 L C 1.702 178.565 176.870 -0.012 0.000 1.103 127 L CA 1.069 55.932 54.840 0.039 0.000 0.769 127 L CB -0.232 41.905 42.059 0.130 0.000 0.908 127 L HN 0.451 nan 8.230 nan 0.000 0.438 128 N N -0.550 118.101 118.700 -0.081 0.000 2.280 128 N HA 0.080 4.819 4.740 -0.002 0.000 0.192 128 N C 0.312 175.651 175.510 -0.286 0.000 1.109 128 N CA 0.148 53.099 53.050 -0.164 0.000 0.855 128 N CB 0.360 38.776 38.487 -0.118 0.000 0.974 128 N HN 0.285 nan 8.380 nan 0.000 0.482 129 R N -0.018 120.336 120.500 -0.243 0.000 2.560 129 R HA 0.255 4.594 4.340 -0.002 0.000 0.270 129 R C -0.469 175.593 176.300 -0.397 0.000 1.074 129 R CA -0.293 55.632 56.100 -0.292 0.000 1.140 129 R CB 0.533 30.713 30.300 -0.201 0.000 1.073 129 R HN 0.033 nan 8.270 nan 0.000 0.527 130 Y N 0.696 120.865 120.300 -0.219 0.000 2.403 130 Y HA 0.188 4.737 4.550 -0.002 0.000 0.323 130 Y C -1.339 174.450 175.900 -0.184 0.000 1.226 130 Y CA -2.323 55.691 58.100 -0.144 0.000 1.235 130 Y CB 0.702 39.135 38.460 -0.046 0.000 1.248 130 Y HN 0.469 nan 8.280 nan 0.000 0.489 131 P HA -0.247 nan 4.420 nan 0.000 0.216 131 P C 1.493 178.876 177.300 0.139 0.000 1.154 131 P CA 2.248 65.430 63.100 0.137 0.000 0.865 131 P CB -0.121 31.695 31.700 0.193 0.000 0.789 132 W N 0.213 121.585 121.300 0.121 0.000 2.468 132 W HA -0.111 4.547 4.660 -0.002 0.000 0.262 132 W C 0.843 177.414 176.519 0.086 0.000 1.241 132 W CA 0.749 58.143 57.345 0.081 0.000 1.232 132 W CB -1.382 28.113 29.460 0.057 0.000 1.124 132 W HN 0.139 nan 8.180 nan 0.000 0.597 133 Q N 0.875 120.404 119.800 -0.451 0.000 2.392 133 Q HA 0.204 4.543 4.340 -0.002 0.000 0.203 133 Q C 0.898 176.801 176.000 -0.162 0.000 0.917 133 Q CA 0.214 55.734 55.803 -0.471 0.000 0.939 133 Q CB 0.298 28.613 28.738 -0.706 0.000 1.063 133 Q HN 0.255 nan 8.270 nan 0.000 0.516 134 L N 0.888 122.073 121.223 -0.063 0.000 2.375 134 L HA 0.315 4.653 4.340 -0.002 0.000 0.268 134 L C 0.710 177.606 176.870 0.044 0.000 1.058 134 L CA -0.745 54.093 54.840 -0.004 0.000 0.803 134 L CB 1.279 43.352 42.059 0.024 0.000 1.212 134 L HN 0.063 nan 8.230 nan 0.000 0.451 135 S N 0.219 115.947 115.700 0.048 0.000 2.634 135 S HA 0.185 4.654 4.470 -0.002 0.000 0.261 135 S C 1.147 175.805 174.600 0.097 0.000 1.271 135 S CA -0.138 58.102 58.200 0.067 0.000 0.985 135 S CB 1.231 64.465 63.200 0.056 0.000 0.968 135 S HN 0.783 nan 8.310 nan 0.000 0.568 136 G N 0.405 109.268 108.800 0.105 0.000 2.418 136 G HA2 0.026 3.985 3.960 -0.002 0.000 0.217 136 G HA3 0.026 3.985 3.960 -0.002 0.000 0.217 136 G C 1.389 176.396 174.900 0.178 0.000 1.158 136 G CA 0.578 45.766 45.100 0.147 0.000 0.771 136 G HN 0.994 nan 8.290 nan 0.000 0.545 137 G N 0.307 109.181 108.800 0.124 0.000 2.446 137 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 137 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 137 G C 1.816 176.769 174.900 0.088 0.000 1.168 137 G CA 1.202 46.365 45.100 0.104 0.000 0.771 137 G HN 0.513 nan 8.290 nan 0.000 0.551 138 Q N -0.391 119.456 119.800 0.079 0.000 2.079 138 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 138 Q C 2.794 178.832 176.000 0.063 0.000 0.974 138 Q CA 1.194 57.030 55.803 0.056 0.000 0.840 138 Q CB -0.152 28.611 28.738 0.042 0.000 0.898 138 Q HN 0.561 nan 8.270 nan 0.000 0.430 139 Q N 0.147 120.026 119.800 0.132 0.000 2.124 139 Q HA -0.236 4.102 4.340 -0.002 0.000 0.202 139 Q C 2.067 178.133 176.000 0.111 0.000 0.977 139 Q CA 1.212 57.142 55.803 0.210 0.000 0.850 139 Q CB -0.019 28.938 28.738 0.364 0.000 0.901 139 Q HN 0.239 nan 8.270 nan 0.000 0.429 140 Q N 0.987 120.844 119.800 0.095 0.000 2.119 140 Q HA -0.119 4.219 4.340 -0.002 0.000 0.201 140 Q C 1.713 177.535 176.000 -0.298 0.000 0.972 140 Q CA 1.485 57.138 55.803 -0.250 0.000 0.847 140 Q CB 0.077 28.835 28.738 0.034 0.000 0.903 140 Q HN 0.206 nan 8.270 nan 0.000 0.433 141 R N -1.003 119.421 120.500 -0.127 0.000 2.092 141 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 141 R C 2.208 178.418 176.300 -0.149 0.000 1.119 141 R CA 1.297 57.327 56.100 -0.118 0.000 0.970 141 R CB -0.263 30.009 30.300 -0.047 0.000 0.864 141 R HN 0.154 nan 8.270 nan 0.000 0.440 142 V N 1.068 120.905 119.914 -0.128 0.000 2.343 142 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 142 V C 2.478 178.459 176.094 -0.188 0.000 1.051 142 V CA 1.972 64.205 62.300 -0.111 0.000 1.036 142 V CB -0.784 31.018 31.823 -0.035 0.000 0.654 142 V HN 0.389 nan 8.190 nan 0.000 0.451 143 A N 0.054 122.660 122.820 -0.357 0.000 1.908 143 A HA -0.196 4.122 4.320 -0.002 0.000 0.218 143 A C 2.198 179.556 177.584 -0.377 0.000 1.181 143 A CA 2.098 53.839 52.037 -0.494 0.000 0.627 143 A CB -0.555 17.746 19.000 -1.165 0.000 0.818 143 A HN 0.521 nan 8.150 nan 0.000 0.445 144 I N -0.409 119.957 120.570 -0.340 0.000 2.202 144 I HA -0.257 3.911 4.170 -0.002 0.000 0.242 144 I C 3.018 179.027 176.117 -0.179 0.000 1.091 144 I CA 0.955 62.113 61.300 -0.237 0.000 1.368 144 I CB -0.482 37.407 38.000 -0.185 0.000 1.058 144 I HN 0.359 nan 8.210 nan 0.000 0.410 145 A N 0.971 123.694 122.820 -0.161 0.000 1.903 145 A HA -0.307 4.011 4.320 -0.002 0.000 0.219 145 A C 2.446 179.957 177.584 -0.122 0.000 1.191 145 A CA 2.253 54.212 52.037 -0.130 0.000 0.638 145 A CB -0.818 18.111 19.000 -0.117 0.000 0.823 145 A HN 0.393 nan 8.150 nan 0.000 0.451 146 R N -0.524 119.901 120.500 -0.124 0.000 2.120 146 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 146 R C 2.106 178.340 176.300 -0.111 0.000 1.123 146 R CA 1.289 57.330 56.100 -0.098 0.000 0.975 146 R CB -0.347 29.908 30.300 -0.075 0.000 0.866 146 R HN 0.463 nan 8.270 nan 0.000 0.446 147 A N 0.304 123.036 122.820 -0.146 0.000 2.119 147 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 147 A C 1.813 179.327 177.584 -0.117 0.000 1.153 147 A CA 0.657 52.605 52.037 -0.148 0.000 0.692 147 A CB -0.040 18.851 19.000 -0.181 0.000 0.799 147 A HN 0.335 nan 8.150 nan 0.000 0.458 148 L N -1.154 120.004 121.223 -0.108 0.000 2.607 148 L HA 0.112 4.451 4.340 -0.002 0.000 0.228 148 L C 1.874 178.697 176.870 -0.078 0.000 1.123 148 L CA 0.003 54.789 54.840 -0.091 0.000 0.890 148 L CB 0.413 42.417 42.059 -0.092 0.000 1.103 148 L HN 0.224 nan 8.230 nan 0.000 0.468 149 V N 0.129 119.995 119.914 -0.080 0.000 3.306 149 V HA -0.082 4.037 4.120 -0.002 0.000 0.264 149 V C 1.402 177.460 176.094 -0.060 0.000 1.149 149 V CA 1.271 63.527 62.300 -0.073 0.000 1.143 149 V CB -0.212 31.564 31.823 -0.079 0.000 0.767 149 V HN 0.380 nan 8.190 nan 0.000 0.476 150 K N 0.883 121.248 120.400 -0.058 0.000 2.576 150 K HA 0.223 4.541 4.320 -0.002 0.000 0.209 150 K C 0.059 176.635 176.600 -0.040 0.000 1.049 150 K CA 0.096 56.355 56.287 -0.047 0.000 1.140 150 K CB 0.206 32.677 32.500 -0.049 0.000 0.871 150 K HN 0.639 nan 8.250 nan 0.000 0.479 151 E N -0.455 119.720 120.200 -0.042 0.000 2.273 151 E HA -0.182 4.166 4.350 -0.002 0.000 0.177 151 E C -2.591 173.992 176.600 -0.029 0.000 1.511 151 E CA -0.009 56.370 56.400 -0.035 0.000 0.675 151 E CB -2.027 27.657 29.700 -0.027 0.000 1.094 151 E HN 0.148 nan 8.360 nan 0.000 0.348 152 P HA 0.091 nan 4.420 nan 0.000 0.274 152 P C 0.021 177.308 177.300 -0.022 0.000 1.231 152 P CA -0.281 62.803 63.100 -0.027 0.000 0.790 152 P CB 0.826 32.498 31.700 -0.047 0.000 0.951 153 E N -0.434 119.766 120.200 -0.000 0.000 2.415 153 E HA 0.165 4.514 4.350 -0.002 0.000 0.197 153 E C 0.035 176.596 176.600 -0.065 0.000 1.007 153 E CA 0.154 56.546 56.400 -0.014 0.000 0.890 153 E CB 0.662 30.382 29.700 0.032 0.000 0.891 153 E HN 0.107 nan 8.360 nan 0.000 0.496 154 V N 1.315 121.191 119.914 -0.063 0.000 2.808 154 V HA 0.332 4.450 4.120 -0.002 0.000 0.308 154 V C -1.991 174.049 176.094 -0.090 0.000 1.099 154 V CA -1.025 61.207 62.300 -0.113 0.000 0.920 154 V CB 2.031 33.743 31.823 -0.185 0.000 1.014 154 V HN -0.005 nan 8.190 nan 0.000 0.425 155 L N 7.249 128.404 121.223 -0.114 0.000 2.287 155 L HA 0.689 5.028 4.340 -0.002 0.000 0.287 155 L C -1.085 175.704 176.870 -0.135 0.000 1.022 155 L CA -0.028 54.740 54.840 -0.120 0.000 0.814 155 L CB 1.232 43.218 42.059 -0.120 0.000 1.217 155 L HN 0.641 nan 8.230 nan 0.000 0.420 156 L N 6.776 127.921 121.223 -0.130 0.000 2.349 156 L HA 0.548 4.887 4.340 -0.002 0.000 0.278 156 L C -1.079 175.711 176.870 -0.134 0.000 0.996 156 L CA -0.517 54.246 54.840 -0.128 0.000 0.825 156 L CB 1.628 43.612 42.059 -0.126 0.000 1.243 156 L HN 0.497 nan 8.230 nan 0.000 0.412 157 L N 2.949 124.099 121.223 -0.122 0.000 2.372 157 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 157 L C -0.790 175.971 176.870 -0.183 0.000 0.989 157 L CA -0.474 54.283 54.840 -0.137 0.000 0.841 157 L CB 2.072 44.077 42.059 -0.090 0.000 1.225 157 L HN 0.442 nan 8.230 nan 0.000 0.414 158 D N 3.706 124.065 120.400 -0.068 0.000 2.468 158 D HA 0.100 4.738 4.640 -0.002 0.000 0.218 158 D C 0.512 176.794 176.300 -0.031 0.000 1.155 158 D CA -0.158 53.842 54.000 -0.001 0.000 0.924 158 D CB 0.492 41.410 40.800 0.197 0.000 1.029 158 D HN 0.521 nan 8.370 nan 0.000 0.515 159 E N 2.890 122.960 120.200 -0.218 0.000 2.149 159 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 159 E C -1.683 174.925 176.600 0.014 0.000 1.384 159 E CA 0.484 56.790 56.400 -0.156 0.000 0.698 159 E CB -0.060 29.632 29.700 -0.014 0.000 1.086 159 E HN 0.384 nan 8.360 nan 0.000 0.338 160 P HA -0.127 nan 4.420 nan 0.000 0.217 160 P C 1.183 178.695 177.300 0.354 0.000 1.154 160 P CA 0.573 63.827 63.100 0.256 0.000 0.841 160 P CB 0.130 31.873 31.700 0.072 0.000 0.788 161 L N 0.223 121.582 121.223 0.226 0.000 2.642 161 L HA 0.014 4.352 4.340 -0.002 0.000 0.236 161 L C 2.398 179.379 176.870 0.184 0.000 1.169 161 L CA 1.038 56.014 54.840 0.228 0.000 0.851 161 L CB -2.057 40.129 42.059 0.211 0.000 0.968 161 L HN -0.077 nan 8.230 nan 0.000 0.453 162 S N 0.115 115.914 115.700 0.165 0.000 2.421 162 S HA -0.245 4.224 4.470 -0.002 0.000 0.239 162 S C 1.770 176.427 174.600 0.095 0.000 1.054 162 S CA 1.542 59.814 58.200 0.120 0.000 1.035 162 S CB -0.290 62.971 63.200 0.102 0.000 0.840 162 S HN 0.637 nan 8.310 nan 0.000 0.475 163 N N 0.523 119.287 118.700 0.108 0.000 2.409 163 N HA 0.073 4.812 4.740 -0.002 0.000 0.179 163 N C 0.353 175.914 175.510 0.086 0.000 1.032 163 N CA 0.411 53.498 53.050 0.062 0.000 0.898 163 N CB -0.058 38.447 38.487 0.030 0.000 0.971 163 N HN 0.390 nan 8.380 nan 0.000 0.441 164 L N 1.571 122.864 121.223 0.117 0.000 2.395 164 L HA 0.181 4.519 4.340 -0.002 0.000 0.269 164 L C 0.337 177.254 176.870 0.079 0.000 1.133 164 L CA -0.500 54.401 54.840 0.103 0.000 0.812 164 L CB 0.503 42.631 42.059 0.116 0.000 1.125 164 L HN -0.127 nan 8.230 nan 0.000 0.452 165 D N 0.774 121.213 120.400 0.066 0.000 2.362 165 D HA 0.129 4.768 4.640 -0.002 0.000 0.242 165 D C 0.863 177.194 176.300 0.053 0.000 1.132 165 D CA 0.241 54.273 54.000 0.054 0.000 0.907 165 D CB 1.541 42.368 40.800 0.046 0.000 1.195 165 D HN 0.666 nan 8.370 nan 0.000 0.429 166 A N 2.112 124.960 122.820 0.047 0.000 1.893 166 A HA -0.277 4.042 4.320 -0.002 0.000 0.222 166 A C 2.000 179.607 177.584 0.038 0.000 1.309 166 A CA 1.935 53.998 52.037 0.043 0.000 0.681 166 A CB -0.904 18.118 19.000 0.038 0.000 0.842 166 A HN 0.556 nan 8.150 nan 0.000 0.468 167 L N -1.211 120.032 121.223 0.034 0.000 2.027 167 L HA -0.085 4.253 4.340 -0.002 0.000 0.206 167 L C 2.291 179.179 176.870 0.030 0.000 1.074 167 L CA 2.226 57.082 54.840 0.028 0.000 0.745 167 L CB -0.670 41.404 42.059 0.024 0.000 0.898 167 L HN 0.396 nan 8.230 nan 0.000 0.433 168 L N -0.148 121.097 121.223 0.037 0.000 2.079 168 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 168 L C 2.734 179.632 176.870 0.047 0.000 1.081 168 L CA 1.962 56.827 54.840 0.042 0.000 0.752 168 L CB -0.710 41.380 42.059 0.051 0.000 0.896 168 L HN 0.375 nan 8.230 nan 0.000 0.433 169 R N -0.875 119.657 120.500 0.053 0.000 2.092 169 R HA -0.078 4.260 4.340 -0.002 0.000 0.231 169 R C 2.148 178.474 176.300 0.043 0.000 1.119 169 R CA 1.227 57.364 56.100 0.062 0.000 0.970 169 R CB -0.215 30.128 30.300 0.072 0.000 0.864 169 R HN 0.444 nan 8.270 nan 0.000 0.440 170 L N -0.008 121.233 121.223 0.029 0.000 2.191 170 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 170 L C 1.569 178.440 176.870 0.001 0.000 1.103 170 L CA 1.444 56.291 54.840 0.011 0.000 0.769 170 L CB -0.326 41.737 42.059 0.007 0.000 0.908 170 L HN 0.290 nan 8.230 nan 0.000 0.438 171 E N -0.680 119.526 120.200 0.010 0.000 2.251 171 E HA -0.037 4.312 4.350 -0.002 0.000 0.194 171 E C 2.182 178.788 176.600 0.010 0.000 0.964 171 E CA 0.139 56.541 56.400 0.004 0.000 0.868 171 E CB 0.357 30.062 29.700 0.007 0.000 0.828 171 E HN 0.109 nan 8.360 nan 0.000 0.481 172 V N 2.543 122.473 119.914 0.027 0.000 2.809 172 V HA -0.210 3.909 4.120 -0.002 0.000 0.256 172 V C 2.343 178.457 176.094 0.033 0.000 1.080 172 V CA 1.809 64.132 62.300 0.038 0.000 1.102 172 V CB -0.652 31.206 31.823 0.059 0.000 0.705 172 V HN 0.291 nan 8.190 nan 0.000 0.475 173 R N 1.539 122.050 120.500 0.018 0.000 2.075 173 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 173 R C 2.287 178.548 176.300 -0.065 0.000 1.126 173 R CA 1.625 57.714 56.100 -0.019 0.000 0.963 173 R CB -0.820 29.456 30.300 -0.040 0.000 0.858 173 R HN 0.337 nan 8.270 nan 0.000 0.435 174 A N 2.091 124.877 122.820 -0.057 0.000 1.883 174 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 174 A C 2.219 179.779 177.584 -0.040 0.000 1.186 174 A CA 1.764 53.762 52.037 -0.065 0.000 0.624 174 A CB -0.765 18.207 19.000 -0.047 0.000 0.822 174 A HN 0.694 nan 8.150 nan 0.000 0.444 175 E N -0.160 120.035 120.200 -0.008 0.000 2.065 175 E HA -0.261 4.087 4.350 -0.002 0.000 0.201 175 E C 2.017 178.625 176.600 0.014 0.000 1.016 175 E CA 1.631 58.041 56.400 0.016 0.000 0.818 175 E CB -0.362 29.361 29.700 0.038 0.000 0.749 175 E HN 0.589 nan 8.360 nan 0.000 0.453 176 L N 0.602 121.835 121.223 0.018 0.000 2.042 176 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 176 L C 2.741 179.644 176.870 0.054 0.000 1.076 176 L CA 1.401 56.267 54.840 0.043 0.000 0.749 176 L CB -0.241 41.867 42.059 0.082 0.000 0.893 176 L HN 0.107 nan 8.230 nan 0.000 0.432 177 K N 0.136 120.529 120.400 -0.011 0.000 2.097 177 K HA -0.195 4.123 4.320 -0.002 0.000 0.206 177 K C 2.209 178.799 176.600 -0.016 0.000 1.049 177 K CA 1.344 57.597 56.287 -0.057 0.000 0.933 177 K CB -0.044 32.326 32.500 -0.217 0.000 0.717 177 K HN 0.236 nan 8.250 nan 0.000 0.442 178 R N 0.588 121.079 120.500 -0.015 0.000 2.066 178 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 178 R C 2.259 178.561 176.300 0.004 0.000 1.131 178 R CA 0.833 56.931 56.100 -0.005 0.000 0.955 178 R CB -0.793 29.509 30.300 0.004 0.000 0.851 178 R HN 0.111 nan 8.270 nan 0.000 0.432 179 L N 0.889 122.115 121.223 0.003 0.000 2.043 179 L HA -0.227 4.111 4.340 -0.002 0.000 0.212 179 L C 2.241 179.112 176.870 0.000 0.000 1.075 179 L CA 1.898 56.731 54.840 -0.013 0.000 0.752 179 L CB -0.544 41.497 42.059 -0.031 0.000 0.891 179 L HN 0.265 nan 8.230 nan 0.000 0.432 180 Q N -0.035 119.787 119.800 0.036 0.000 2.124 180 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 180 Q C 2.312 178.336 176.000 0.040 0.000 0.977 180 Q CA 2.070 57.907 55.803 0.057 0.000 0.850 180 Q CB -0.104 28.738 28.738 0.172 0.000 0.901 180 Q HN 0.648 nan 8.270 nan 0.000 0.429 181 K N 0.226 120.647 120.400 0.034 0.000 2.116 181 K HA -0.127 4.192 4.320 -0.002 0.000 0.203 181 K C 1.894 178.497 176.600 0.004 0.000 1.052 181 K CA 1.009 57.306 56.287 0.017 0.000 0.952 181 K CB 0.022 32.526 32.500 0.006 0.000 0.729 181 K HN 0.154 nan 8.250 nan 0.000 0.446 182 E N 0.520 120.719 120.200 -0.001 0.000 2.085 182 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 182 E C 1.813 178.405 176.600 -0.014 0.000 0.994 182 E CA 1.277 57.672 56.400 -0.008 0.000 0.801 182 E CB 0.073 29.765 29.700 -0.013 0.000 0.743 182 E HN 0.312 nan 8.360 nan 0.000 0.453 183 L N -1.180 120.033 121.223 -0.017 0.000 2.375 183 L HA 0.147 4.486 4.340 -0.002 0.000 0.215 183 L C 1.531 178.390 176.870 -0.019 0.000 1.108 183 L CA 0.407 55.233 54.840 -0.023 0.000 0.830 183 L CB -0.075 41.964 42.059 -0.032 0.000 0.959 183 L HN 0.378 nan 8.230 nan 0.000 0.457 184 G N 1.748 110.541 108.800 -0.011 0.000 2.225 184 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.267 184 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.267 184 G C 0.145 175.033 174.900 -0.020 0.000 1.024 184 G CA 0.391 45.485 45.100 -0.009 0.000 0.784 184 G HN 0.379 nan 8.290 nan 0.000 0.507 185 I N 1.491 122.045 120.570 -0.027 0.000 2.395 185 I HA 0.363 4.532 4.170 -0.002 0.000 0.289 185 I C 0.906 176.988 176.117 -0.059 0.000 1.023 185 I CA -0.477 60.795 61.300 -0.047 0.000 1.350 185 I CB 0.707 38.674 38.000 -0.055 0.000 1.409 185 I HN 0.109 nan 8.210 nan 0.000 0.507 186 T N 5.607 120.113 114.554 -0.079 0.000 2.871 186 T HA 0.067 4.416 4.350 -0.002 0.000 0.296 186 T C -0.119 174.500 174.700 -0.135 0.000 0.998 186 T CA 0.238 62.276 62.100 -0.103 0.000 1.162 186 T CB -0.079 68.704 68.868 -0.141 0.000 0.947 186 T HN 0.634 nan 8.240 nan 0.000 0.536 187 T N 3.368 117.822 114.554 -0.167 0.000 2.879 187 T HA 0.503 4.851 4.350 -0.002 0.000 0.290 187 T C -0.476 174.032 174.700 -0.320 0.000 0.993 187 T CA -0.600 61.336 62.100 -0.273 0.000 0.975 187 T CB 1.287 69.920 68.868 -0.392 0.000 0.981 187 T HN 0.360 nan 8.240 nan 0.000 0.439 188 V N 3.916 123.687 119.914 -0.238 0.000 2.448 188 V HA 0.487 4.605 4.120 -0.002 0.000 0.295 188 V C -1.267 174.762 176.094 -0.109 0.000 1.025 188 V CA -0.927 61.282 62.300 -0.152 0.000 0.859 188 V CB 1.350 33.125 31.823 -0.079 0.000 0.988 188 V HN 0.885 nan 8.190 nan 0.000 0.431 189 Y N 4.163 124.331 120.300 -0.219 0.000 2.363 189 Y HA 0.611 5.160 4.550 -0.003 0.000 0.325 189 Y C -0.283 175.634 175.900 0.028 0.000 0.984 189 Y CA -0.655 57.370 58.100 -0.126 0.000 1.248 189 Y CB 1.664 40.016 38.460 -0.181 0.000 1.116 189 Y HN 0.462 nan 8.280 nan 0.000 0.470 190 V N 5.676 125.512 119.914 -0.131 0.000 2.555 190 V HA 0.351 4.470 4.120 -0.002 0.000 0.286 190 V C 0.225 176.250 176.094 -0.115 0.000 1.044 190 V CA 0.356 62.632 62.300 -0.041 0.000 1.026 190 V CB 1.066 32.888 31.823 -0.000 0.000 0.981 190 V HN 0.847 nan 8.190 nan 0.000 0.480 191 T N 2.721 117.322 114.554 0.078 0.000 2.932 191 T HA 0.342 4.691 4.350 -0.002 0.000 0.318 191 T C 0.441 175.245 174.700 0.175 0.000 1.265 191 T CA -0.490 61.656 62.100 0.077 0.000 1.036 191 T CB 1.223 70.201 68.868 0.183 0.000 1.209 191 T HN 0.914 nan 8.240 nan 0.000 0.484 192 H N 1.328 120.528 119.070 0.216 0.000 2.539 192 H HA 0.231 4.786 4.556 -0.002 0.000 0.269 192 H C -0.162 175.332 175.328 0.277 0.000 0.980 192 H CA -0.284 55.950 56.048 0.310 0.000 1.152 192 H CB 0.485 30.404 29.762 0.261 0.000 1.407 192 H HN 0.357 nan 8.280 nan 0.000 0.564 193 D N 2.670 123.023 120.400 -0.079 0.000 2.422 193 D HA -0.053 4.586 4.640 -0.002 0.000 0.227 193 D C 1.425 177.772 176.300 0.078 0.000 1.190 193 D CA -0.109 53.880 54.000 -0.017 0.000 0.905 193 D CB 1.167 41.902 40.800 -0.109 0.000 1.034 193 D HN 0.315 nan 8.370 nan 0.000 0.507 194 Q N 4.152 123.981 119.800 0.048 0.000 2.082 194 Q HA -0.293 4.045 4.340 -0.002 0.000 0.211 194 Q C 1.263 177.283 176.000 0.032 0.000 1.002 194 Q CA 2.317 58.139 55.803 0.033 0.000 0.868 194 Q CB -0.258 28.404 28.738 -0.125 0.000 0.931 194 Q HN 0.558 nan 8.270 nan 0.000 0.414 195 A N 0.761 123.582 122.820 0.002 0.000 1.898 195 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 195 A C 2.049 179.624 177.584 -0.015 0.000 1.181 195 A CA 1.647 53.675 52.037 -0.016 0.000 0.620 195 A CB -0.709 18.282 19.000 -0.016 0.000 0.819 195 A HN 0.664 nan 8.150 nan 0.000 0.442 196 E N -0.049 120.157 120.200 0.010 0.000 2.051 196 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 196 E C 2.179 178.777 176.600 -0.004 0.000 0.991 196 E CA 1.133 57.540 56.400 0.011 0.000 0.799 196 E CB -0.265 29.479 29.700 0.073 0.000 0.748 196 E HN 0.518 nan 8.360 nan 0.000 0.449 197 A N 1.091 123.951 122.820 0.067 0.000 1.902 197 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 197 A C 2.237 179.824 177.584 0.006 0.000 1.181 197 A CA 1.246 53.336 52.037 0.088 0.000 0.623 197 A CB -0.704 18.402 19.000 0.176 0.000 0.818 197 A HN 0.320 nan 8.150 nan 0.000 0.443 198 L N -0.959 120.263 121.223 -0.002 0.000 2.131 198 L HA -0.171 4.167 4.340 -0.002 0.000 0.210 198 L C 2.989 179.803 176.870 -0.093 0.000 1.092 198 L CA 0.975 55.790 54.840 -0.042 0.000 0.759 198 L CB -0.421 41.598 42.059 -0.067 0.000 0.903 198 L HN 0.449 nan 8.230 nan 0.000 0.435 199 A N -0.802 121.951 122.820 -0.110 0.000 2.016 199 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 199 A C 2.194 179.646 177.584 -0.220 0.000 1.162 199 A CA 1.248 53.201 52.037 -0.140 0.000 0.662 199 A CB -0.170 18.760 19.000 -0.117 0.000 0.812 199 A HN 0.367 nan 8.150 nan 0.000 0.450 200 M N -1.151 118.260 119.600 -0.315 0.000 2.615 200 M HA 0.264 4.743 4.480 -0.002 0.000 0.262 200 M C 0.996 176.812 176.300 -0.808 0.000 1.198 200 M CA 0.393 55.326 55.300 -0.613 0.000 1.165 200 M CB 0.249 32.349 32.600 -0.835 0.000 1.310 200 M HN 0.307 nan 8.290 nan 0.000 0.494 201 A N 0.638 123.177 122.820 -0.469 0.000 2.316 201 A HA 0.206 4.525 4.320 -0.002 0.000 0.284 201 A C 0.186 177.703 177.584 -0.112 0.000 1.115 201 A CA -0.559 51.319 52.037 -0.265 0.000 0.812 201 A CB 0.379 19.428 19.000 0.082 0.000 1.064 201 A HN 0.226 nan 8.150 nan 0.000 0.489 202 D N 0.495 120.899 120.400 0.007 0.000 2.123 202 D HA -0.009 4.630 4.640 -0.002 0.000 0.200 202 D C 0.497 176.834 176.300 0.061 0.000 0.976 202 D CA 1.393 55.414 54.000 0.036 0.000 0.831 202 D CB 0.172 41.014 40.800 0.071 0.000 0.974 202 D HN 0.542 nan 8.370 nan 0.000 0.469 203 R N -0.419 120.141 120.500 0.100 0.000 2.740 203 R HA 0.625 4.963 4.340 -0.002 0.000 0.273 203 R C -0.823 175.555 176.300 0.130 0.000 0.998 203 R CA -0.650 55.511 56.100 0.101 0.000 0.900 203 R CB 2.419 32.773 30.300 0.090 0.000 1.223 203 R HN -0.124 nan 8.270 nan 0.000 0.466 204 I N 1.379 122.026 120.570 0.127 0.000 2.418 204 I HA 0.388 4.557 4.170 -0.002 0.000 0.287 204 I C -0.275 175.923 176.117 0.135 0.000 1.008 204 I CA -0.770 60.619 61.300 0.148 0.000 1.104 204 I CB 2.107 40.200 38.000 0.156 0.000 1.264 204 I HN 0.610 nan 8.210 nan 0.000 0.438 205 A N 6.768 129.665 122.820 0.128 0.000 2.269 205 A HA 0.623 4.942 4.320 -0.002 0.000 0.302 205 A C -0.341 177.310 177.584 0.112 0.000 1.266 205 A CA -0.409 51.692 52.037 0.107 0.000 0.894 205 A CB 0.501 19.552 19.000 0.085 0.000 1.147 205 A HN 0.472 nan 8.150 nan 0.000 0.537 206 V N 5.017 124.999 119.914 0.112 0.000 2.406 206 V HA 0.260 4.379 4.120 -0.002 0.000 0.272 206 V C -0.094 176.025 176.094 0.042 0.000 1.043 206 V CA -0.254 62.115 62.300 0.115 0.000 0.915 206 V CB 0.776 32.706 31.823 0.177 0.000 0.988 206 V HN 0.653 nan 8.190 nan 0.000 0.466 207 I N 5.782 126.349 120.570 -0.005 0.000 2.378 207 I HA 0.616 4.784 4.170 -0.002 0.000 0.291 207 I C -0.026 175.969 176.117 -0.203 0.000 0.992 207 I CA -0.468 60.785 61.300 -0.078 0.000 1.154 207 I CB 1.528 39.506 38.000 -0.037 0.000 1.315 207 I HN 0.631 nan 8.210 nan 0.000 0.448 208 R N 5.284 125.589 120.500 -0.324 0.000 2.564 208 R HA 0.261 4.600 4.340 -0.002 0.000 0.284 208 R C -0.588 175.493 176.300 -0.364 0.000 1.031 208 R CA -0.338 55.433 56.100 -0.548 0.000 0.904 208 R CB 1.496 31.115 30.300 -1.135 0.000 1.199 208 R HN 0.732 nan 8.270 nan 0.000 0.443 209 E N 2.288 122.325 120.200 -0.272 0.000 2.269 209 E HA -0.267 4.082 4.350 -0.002 0.000 0.223 209 E C 0.470 176.975 176.600 -0.159 0.000 1.244 209 E CA 0.883 57.178 56.400 -0.175 0.000 0.713 209 E CB -1.155 28.429 29.700 -0.193 0.000 1.178 209 E HN 1.141 nan 8.360 nan 0.000 0.370 210 G N -0.017 108.708 108.800 -0.125 0.000 2.189 210 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.267 210 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.267 210 G C 0.019 174.850 174.900 -0.114 0.000 0.975 210 G CA 0.952 45.984 45.100 -0.113 0.000 0.644 210 G HN 0.443 nan 8.290 nan 0.000 0.537 211 E N -0.624 119.491 120.200 -0.142 0.000 2.227 211 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 211 E C -0.066 176.459 176.600 -0.125 0.000 0.907 211 E CA -1.077 55.242 56.400 -0.134 0.000 0.786 211 E CB 1.804 31.400 29.700 -0.173 0.000 1.191 211 E HN 0.253 nan 8.360 nan 0.000 0.411 212 I N 3.313 123.833 120.570 -0.083 0.000 2.352 212 I HA 0.026 4.195 4.170 -0.002 0.000 0.290 212 I C 1.156 177.221 176.117 -0.087 0.000 1.036 212 I CA 0.002 61.270 61.300 -0.053 0.000 1.336 212 I CB 0.583 38.581 38.000 -0.004 0.000 1.407 212 I HN 0.485 nan 8.210 nan 0.000 0.497 213 L N 4.876 126.038 121.223 -0.101 0.000 2.202 213 L HA 0.118 4.457 4.340 -0.002 0.000 0.205 213 L C 0.772 177.686 176.870 0.073 0.000 1.083 213 L CA 0.808 55.548 54.840 -0.166 0.000 0.790 213 L CB -0.045 41.903 42.059 -0.185 0.000 0.942 213 L HN 0.650 nan 8.230 nan 0.000 0.452 214 Q N -0.375 119.489 119.800 0.107 0.000 2.386 214 Q HA 0.449 4.788 4.340 -0.002 0.000 0.274 214 Q C -1.906 174.165 176.000 0.119 0.000 1.011 214 Q CA -0.360 55.533 55.803 0.151 0.000 0.867 214 Q CB 2.962 31.822 28.738 0.203 0.000 1.409 214 Q HN -0.158 nan 8.270 nan 0.000 0.395 215 V N 2.117 122.096 119.914 0.108 0.000 2.487 215 V HA 0.978 5.096 4.120 -0.002 0.000 0.298 215 V C 0.107 176.260 176.094 0.099 0.000 1.028 215 V CA 0.134 62.493 62.300 0.098 0.000 0.860 215 V CB 1.346 33.216 31.823 0.079 0.000 0.991 215 V HN 0.882 nan 8.190 nan 0.000 0.427 216 G N 2.134 110.997 108.800 0.104 0.000 2.495 216 G HA2 0.581 4.539 3.960 -0.002 0.000 0.294 216 G HA3 0.581 4.539 3.960 -0.002 0.000 0.294 216 G C -0.427 174.533 174.900 0.100 0.000 1.397 216 G CA 0.044 45.203 45.100 0.099 0.000 0.790 216 G HN 0.823 nan 8.290 nan 0.000 0.486 217 T N -0.926 113.683 114.554 0.092 0.000 2.795 217 T HA 0.347 4.696 4.350 -0.002 0.000 0.314 217 T C -1.243 173.518 174.700 0.102 0.000 1.069 217 T CA -0.295 61.856 62.100 0.085 0.000 1.071 217 T CB 1.328 70.241 68.868 0.076 0.000 0.988 217 T HN 0.139 nan 8.240 nan 0.000 0.543 218 P HA -0.102 nan 4.420 nan 0.000 0.215 218 P C 1.128 178.505 177.300 0.129 0.000 1.157 218 P CA 1.175 64.322 63.100 0.079 0.000 0.874 218 P CB -0.047 31.665 31.700 0.021 0.000 0.790 219 D N -0.727 119.773 120.400 0.167 0.000 2.117 219 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 219 D C 1.942 178.430 176.300 0.313 0.000 0.987 219 D CA 1.116 55.307 54.000 0.319 0.000 0.829 219 D CB -0.508 40.457 40.800 0.275 0.000 0.961 219 D HN 0.320 nan 8.370 nan 0.000 0.460 220 E N 0.042 120.364 120.200 0.204 0.000 2.031 220 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 220 E C 2.338 179.046 176.600 0.180 0.000 0.994 220 E CA 1.438 57.944 56.400 0.176 0.000 0.800 220 E CB -0.022 29.755 29.700 0.128 0.000 0.752 220 E HN 0.264 nan 8.360 nan 0.000 0.447 221 V N -0.944 119.074 119.914 0.173 0.000 2.515 221 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 221 V C 2.031 178.223 176.094 0.164 0.000 1.058 221 V CA 1.484 63.888 62.300 0.174 0.000 1.064 221 V CB -0.746 31.183 31.823 0.177 0.000 0.675 221 V HN 0.215 nan 8.190 nan 0.000 0.461 222 Y N 0.309 120.614 120.300 0.008 0.000 2.176 222 Y HA 0.025 4.574 4.550 -0.003 0.000 0.291 222 Y C 2.348 178.152 175.900 -0.160 0.000 1.122 222 Y CA 1.837 59.852 58.100 -0.142 0.000 1.128 222 Y CB -0.204 38.034 38.460 -0.369 0.000 1.005 222 Y HN 0.256 nan 8.280 nan 0.000 0.509 223 Y N -0.356 120.068 120.300 0.207 0.000 2.448 223 Y HA 0.117 4.666 4.550 -0.003 0.000 0.289 223 Y C 0.724 176.675 175.900 0.086 0.000 1.114 223 Y CA 0.676 58.855 58.100 0.132 0.000 1.235 223 Y CB 0.252 38.814 38.460 0.170 0.000 1.045 223 Y HN -0.172 nan 8.280 nan 0.000 0.554 224 K N 0.729 121.258 120.400 0.215 0.000 3.163 224 K HA 0.294 4.613 4.320 -0.002 0.000 0.186 224 K C -3.038 173.649 176.600 0.144 0.000 1.111 224 K CA -1.803 54.575 56.287 0.152 0.000 0.918 224 K CB 0.322 32.895 32.500 0.122 0.000 1.059 224 K HN 0.040 nan 8.250 nan 0.000 0.558 225 P HA 0.111 nan 4.420 nan 0.000 0.268 225 P C 0.325 177.781 177.300 0.260 0.000 1.204 225 P CA -0.072 63.166 63.100 0.229 0.000 0.768 225 P CB 1.230 33.096 31.700 0.277 0.000 0.842 226 K N 1.698 122.252 120.400 0.257 0.000 2.323 226 K HA 0.051 4.370 4.320 -0.002 0.000 0.197 226 K C 0.049 176.687 176.600 0.064 0.000 1.043 226 K CA 0.837 57.216 56.287 0.154 0.000 0.997 226 K CB 0.134 32.749 32.500 0.192 0.000 0.807 226 K HN 0.504 nan 8.250 nan 0.000 0.497 227 Y N 0.131 120.608 120.300 0.294 0.000 2.545 227 Y HA 0.146 4.694 4.550 -0.003 0.000 0.348 227 Y C 1.090 176.989 175.900 -0.003 0.000 1.002 227 Y CA -1.027 57.198 58.100 0.209 0.000 1.039 227 Y CB 1.679 40.209 38.460 0.117 0.000 1.271 227 Y HN -0.322 nan 8.280 nan 0.000 0.467 228 K N 1.198 121.393 120.400 -0.342 0.000 2.034 228 K HA -0.255 4.064 4.320 -0.002 0.000 0.214 228 K C 1.782 178.175 176.600 -0.346 0.000 1.051 228 K CA 2.242 57.953 56.287 -0.961 0.000 0.931 228 K CB -0.288 31.551 32.500 -1.101 0.000 0.715 228 K HN 0.717 nan 8.250 nan 0.000 0.446 229 F N 1.265 121.099 119.950 -0.193 0.000 2.161 229 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 229 F C 1.866 177.721 175.800 0.091 0.000 1.089 229 F CA 1.289 59.256 58.000 -0.055 0.000 1.282 229 F CB -0.178 38.782 39.000 -0.067 0.000 1.010 229 F HN -0.155 nan 8.300 nan 0.000 0.485 230 V N 0.266 120.336 119.914 0.260 0.000 2.255 230 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 230 V C 2.755 178.937 176.094 0.147 0.000 1.051 230 V CA 2.105 64.540 62.300 0.225 0.000 1.018 230 V CB -1.716 30.277 31.823 0.283 0.000 0.641 230 V HN 0.524 nan 8.190 nan 0.000 0.445 231 G N -0.217 108.689 108.800 0.176 0.000 2.422 231 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.218 231 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.218 231 G C 1.549 176.515 174.900 0.110 0.000 1.146 231 G CA 0.827 46.022 45.100 0.157 0.000 0.769 231 G HN 0.621 nan 8.290 nan 0.000 0.547 232 G N -0.559 108.360 108.800 0.198 0.000 2.598 232 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.215 232 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.215 232 G C 1.276 176.125 174.900 -0.084 0.000 1.131 232 G CA 0.358 45.530 45.100 0.121 0.000 0.785 232 G HN 0.371 nan 8.290 nan 0.000 0.539 233 F N 0.053 119.820 119.950 -0.305 0.000 2.717 233 F HA 0.455 4.981 4.527 -0.002 0.000 0.297 233 F C 0.630 176.386 175.800 -0.074 0.000 1.113 233 F CA -0.415 57.409 58.000 -0.292 0.000 1.319 233 F CB 0.488 39.203 39.000 -0.476 0.000 1.097 233 F HN -0.204 nan 8.300 nan 0.000 0.595 234 L N 0.399 121.647 121.223 0.041 0.000 2.344 234 L HA 0.633 4.972 4.340 -0.002 0.000 0.272 234 L C 0.429 177.370 176.870 0.118 0.000 1.035 234 L CA 0.044 54.942 54.840 0.097 0.000 0.807 234 L CB 0.563 42.773 42.059 0.253 0.000 1.237 234 L HN 0.242 nan 8.230 nan 0.000 0.442 235 G N 2.105 111.029 108.800 0.207 0.000 2.692 235 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 235 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 235 G C -0.934 174.006 174.900 0.066 0.000 1.243 235 G CA -0.669 44.568 45.100 0.227 0.000 0.782 235 G HN 0.819 nan 8.290 nan 0.000 0.625 236 N N 1.293 120.050 118.700 0.093 0.000 2.577 236 N HA 0.655 5.394 4.740 -0.002 0.000 0.275 236 N C -2.097 173.495 175.510 0.136 0.000 1.091 236 N CA -1.291 51.794 53.050 0.059 0.000 0.843 236 N CB 1.874 40.383 38.487 0.037 0.000 1.295 236 N HN 0.506 nan 8.380 nan 0.000 0.530 237 P HA 0.397 nan 4.420 nan 0.000 0.274 237 P C -2.585 174.696 177.300 -0.032 0.000 1.246 237 P CA -1.011 62.066 63.100 -0.039 0.000 0.795 237 P CB 0.206 31.830 31.700 -0.126 0.000 1.006 238 P HA 0.157 nan 4.420 nan 0.000 0.307 238 P C -0.004 177.162 177.300 -0.224 0.000 1.306 238 P CA -0.497 62.534 63.100 -0.114 0.000 0.742 238 P CB 0.443 32.070 31.700 -0.122 0.000 1.349 239 M N 0.809 120.220 119.600 -0.315 0.000 2.249 239 M HA 0.045 4.523 4.480 -0.002 0.000 0.340 239 M C 0.268 176.001 176.300 -0.946 0.000 1.166 239 M CA 0.311 55.258 55.300 -0.589 0.000 1.115 239 M CB -0.132 32.096 32.600 -0.621 0.000 1.606 239 M HN 0.166 nan 8.290 nan 0.000 0.448 240 N N 3.858 121.940 118.700 -1.030 0.000 2.530 240 N HA 0.369 5.107 4.740 -0.002 0.000 0.277 240 N C -1.653 173.112 175.510 -1.243 0.000 1.168 240 N CA 0.290 52.712 53.050 -1.047 0.000 0.979 240 N CB 0.727 38.461 38.487 -1.256 0.000 1.141 240 N HN 0.404 nan 8.380 nan 0.000 0.459 241 F N 0.045 119.844 119.950 -0.251 0.000 2.547 241 F HA 0.414 4.940 4.527 -0.002 0.000 0.316 241 F C -0.086 175.690 175.800 -0.041 0.000 1.121 241 F CA -0.874 57.056 58.000 -0.116 0.000 0.911 241 F CB 1.542 40.472 39.000 -0.117 0.000 1.179 241 F HN -0.036 nan 8.300 nan 0.000 0.443 242 V N 2.458 122.502 119.914 0.217 0.000 2.483 242 V HA 0.322 4.441 4.120 -0.002 0.000 0.297 242 V C -0.341 175.846 176.094 0.154 0.000 1.027 242 V CA -1.033 61.368 62.300 0.168 0.000 0.855 242 V CB 1.743 33.682 31.823 0.195 0.000 0.995 242 V HN 0.695 nan 8.190 nan 0.000 0.424 243 E N 2.795 123.060 120.200 0.107 0.000 2.354 243 E HA 0.687 5.036 4.350 -0.002 0.000 0.269 243 E C -0.138 176.503 176.600 0.068 0.000 1.036 243 E CA -0.175 56.275 56.400 0.082 0.000 0.876 243 E CB 1.669 31.402 29.700 0.054 0.000 1.009 243 E HN 0.851 nan 8.360 nan 0.000 0.416 244 A N 2.992 125.847 122.820 0.059 0.000 2.572 244 A HA 0.464 4.783 4.320 -0.002 0.000 0.295 244 A C -1.088 176.517 177.584 0.034 0.000 1.072 244 A CA -0.845 51.219 52.037 0.045 0.000 0.691 244 A CB 1.361 20.388 19.000 0.045 0.000 1.291 244 A HN 0.490 nan 8.150 nan 0.000 0.404 245 K N 0.905 121.322 120.400 0.028 0.000 2.185 245 K HA 0.534 4.852 4.320 -0.002 0.000 0.269 245 K C -0.912 175.700 176.600 0.020 0.000 0.987 245 K CA -0.569 55.732 56.287 0.023 0.000 0.865 245 K CB 1.904 34.416 32.500 0.020 0.000 1.090 245 K HN 0.417 nan 8.250 nan 0.000 0.450 246 V N 3.859 123.784 119.914 0.019 0.000 2.408 246 V HA 0.114 4.233 4.120 -0.002 0.000 0.267 246 V C -0.170 175.933 176.094 0.016 0.000 1.047 246 V CA -0.100 62.211 62.300 0.017 0.000 0.937 246 V CB 0.314 32.149 31.823 0.019 0.000 0.999 246 V HN 0.745 nan 8.190 nan 0.000 0.472 247 E N 3.957 124.166 120.200 0.014 0.000 2.283 247 E HA 0.273 4.622 4.350 -0.002 0.000 0.258 247 E C -0.992 175.615 176.600 0.011 0.000 0.893 247 E CA -0.681 55.727 56.400 0.013 0.000 0.798 247 E CB 1.422 31.129 29.700 0.012 0.000 1.242 247 E HN 0.726 nan 8.360 nan 0.000 0.414 248 D N 2.440 122.846 120.400 0.011 0.000 2.697 248 D HA -0.213 4.426 4.640 -0.002 0.000 0.235 248 D C 0.893 177.199 176.300 0.009 0.000 1.167 248 D CA 1.510 55.516 54.000 0.009 0.000 0.656 248 D CB -0.939 39.866 40.800 0.008 0.000 1.025 248 D HN 1.079 nan 8.370 nan 0.000 0.419 249 G N -0.689 108.118 108.800 0.011 0.000 2.189 249 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.267 249 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.267 249 G C 0.372 175.278 174.900 0.010 0.000 0.975 249 G CA 0.833 45.940 45.100 0.011 0.000 0.644 249 G HN 0.386 nan 8.290 nan 0.000 0.537 250 K N -0.170 120.236 120.400 0.010 0.000 2.156 250 K HA 0.654 4.973 4.320 -0.002 0.000 0.254 250 K C 0.213 176.819 176.600 0.011 0.000 0.950 250 K CA -0.734 55.558 56.287 0.008 0.000 0.849 250 K CB 1.607 34.111 32.500 0.007 0.000 1.100 250 K HN 0.180 nan 8.250 nan 0.000 0.434 251 L N 2.603 123.833 121.223 0.010 0.000 2.265 251 L HA 0.327 4.666 4.340 -0.002 0.000 0.289 251 L C -0.379 176.500 176.870 0.015 0.000 1.033 251 L CA -1.039 53.809 54.840 0.013 0.000 0.814 251 L CB 1.422 43.489 42.059 0.012 0.000 1.203 251 L HN 0.112 nan 8.230 nan 0.000 0.423 252 V N 5.385 125.310 119.914 0.018 0.000 2.350 252 V HA 0.251 4.370 4.120 -0.002 0.000 0.276 252 V C 0.899 177.007 176.094 0.024 0.000 1.028 252 V CA -0.102 62.209 62.300 0.018 0.000 0.860 252 V CB 1.544 33.376 31.823 0.016 0.000 0.990 252 V HN 0.687 nan 8.190 nan 0.000 0.453 253 I N 2.609 123.194 120.570 0.025 0.000 2.512 253 I HA 0.102 4.270 4.170 -0.002 0.000 0.247 253 I C 0.920 177.053 176.117 0.027 0.000 1.094 253 I CA 1.016 62.335 61.300 0.032 0.000 1.427 253 I CB 0.327 38.349 38.000 0.037 0.000 1.149 253 I HN 0.615 nan 8.210 nan 0.000 0.438 254 T N -1.317 113.250 114.554 0.021 0.000 2.804 254 T HA 0.205 4.554 4.350 -0.002 0.000 0.290 254 T C 0.438 175.147 174.700 0.015 0.000 1.099 254 T CA -0.637 61.475 62.100 0.019 0.000 1.011 254 T CB 2.005 70.884 68.868 0.019 0.000 1.291 254 T HN 0.015 nan 8.240 nan 0.000 0.523 255 E N 0.173 120.381 120.200 0.014 0.000 2.171 255 E HA -0.189 4.159 4.350 -0.002 0.000 0.197 255 E C 1.601 178.207 176.600 0.009 0.000 0.997 255 E CA 1.243 57.650 56.400 0.011 0.000 0.810 255 E CB 0.020 29.727 29.700 0.011 0.000 0.738 255 E HN 0.259 nan 8.360 nan 0.000 0.467 256 K N 0.304 120.710 120.400 0.010 0.000 2.044 256 K HA 0.095 4.413 4.320 -0.002 0.000 0.204 256 K C 0.365 176.969 176.600 0.006 0.000 1.049 256 K CA 0.506 56.798 56.287 0.007 0.000 0.945 256 K CB 0.381 32.885 32.500 0.007 0.000 0.724 256 K HN -0.157 nan 8.250 nan 0.000 0.440 257 S N 1.762 117.467 115.700 0.008 0.000 2.422 257 S HA 0.278 4.747 4.470 -0.002 0.000 0.298 257 S C -0.887 173.717 174.600 0.008 0.000 1.118 257 S CA -0.766 57.438 58.200 0.007 0.000 1.083 257 S CB 0.791 63.997 63.200 0.011 0.000 0.971 257 S HN 0.148 nan 8.310 nan 0.000 0.478 258 K N 3.041 123.443 120.400 0.003 0.000 2.502 258 K HA 0.678 4.996 4.320 -0.002 0.000 0.257 258 K C -1.322 175.276 176.600 -0.003 0.000 0.938 258 K CA -0.894 55.395 56.287 0.003 0.000 0.819 258 K CB 1.157 33.660 32.500 0.004 0.000 1.333 258 K HN 0.602 nan 8.250 nan 0.000 0.434 259 L N -2.205 119.016 121.223 -0.003 0.000 2.465 259 L HA 0.687 5.026 4.340 -0.002 0.000 0.257 259 L C -2.961 173.907 176.870 -0.004 0.000 0.988 259 L CA -2.433 52.402 54.840 -0.009 0.000 0.827 259 L CB 2.299 44.347 42.059 -0.019 0.000 1.397 259 L HN 0.266 nan 8.230 nan 0.000 0.410 260 P HA 0.247 nan 4.420 nan 0.000 0.269 260 P C -0.333 176.970 177.300 0.005 0.000 1.215 260 P CA 0.022 63.122 63.100 -0.000 0.000 0.780 260 P CB 0.546 32.244 31.700 -0.004 0.000 0.898 261 I N 3.753 124.330 120.570 0.012 0.000 2.742 261 I HA -0.020 4.148 4.170 -0.002 0.000 0.287 261 I C -1.763 174.375 176.117 0.035 0.000 1.186 261 I CA -1.338 59.977 61.300 0.024 0.000 1.417 261 I CB -0.282 37.738 38.000 0.033 0.000 1.377 261 I HN 0.193 nan 8.210 nan 0.000 0.556 262 P HA -0.038 nan 4.420 nan 0.000 0.262 262 P C 0.242 177.569 177.300 0.046 0.000 1.182 262 P CA 0.159 63.302 63.100 0.072 0.000 0.761 262 P CB 0.454 32.253 31.700 0.164 0.000 0.795 263 K N 2.526 122.910 120.400 -0.028 0.000 2.113 263 K HA -0.255 4.064 4.320 -0.002 0.000 0.208 263 K C 1.698 178.200 176.600 -0.164 0.000 1.047 263 K CA 1.775 58.017 56.287 -0.074 0.000 0.928 263 K CB -0.178 32.275 32.500 -0.079 0.000 0.716 263 K HN 0.515 nan 8.250 nan 0.000 0.446 264 Q N -0.496 119.115 119.800 -0.315 0.000 2.226 264 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 264 Q C 0.972 176.552 176.000 -0.699 0.000 0.975 264 Q CA 1.408 56.765 55.803 -0.744 0.000 0.866 264 Q CB -0.232 27.645 28.738 -1.435 0.000 0.915 264 Q HN 0.425 nan 8.270 nan 0.000 0.440 265 Y N -1.114 119.046 120.300 -0.233 0.000 2.458 265 Y HA 0.150 4.699 4.550 -0.002 0.000 0.256 265 Y C 1.705 177.588 175.900 -0.029 0.000 1.159 265 Y CA -0.423 57.636 58.100 -0.069 0.000 1.261 265 Y CB 0.538 38.985 38.460 -0.021 0.000 1.119 265 Y HN -0.097 nan 8.280 nan 0.000 0.524 266 V N -0.123 119.829 119.914 0.062 0.000 2.343 266 V HA -0.251 3.867 4.120 -0.002 0.000 0.247 266 V C 2.400 178.523 176.094 0.048 0.000 1.051 266 V CA 1.955 64.284 62.300 0.047 0.000 1.036 266 V CB -0.170 31.659 31.823 0.010 0.000 0.654 266 V HN 0.348 nan 8.190 nan 0.000 0.451 267 E N -0.175 120.047 120.200 0.036 0.000 2.031 267 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 267 E C 2.138 178.775 176.600 0.062 0.000 0.994 267 E CA 1.536 57.960 56.400 0.039 0.000 0.800 267 E CB -0.287 29.431 29.700 0.030 0.000 0.752 267 E HN 0.509 nan 8.360 nan 0.000 0.447 268 I N 0.301 120.930 120.570 0.097 0.000 2.439 268 I HA -0.180 3.988 4.170 -0.002 0.000 0.251 268 I C 2.180 178.356 176.117 0.099 0.000 1.139 268 I CA 0.662 62.027 61.300 0.108 0.000 1.438 268 I CB -0.032 38.062 38.000 0.157 0.000 1.085 268 I HN -0.117 nan 8.210 nan 0.000 0.427 269 V N 0.763 120.742 119.914 0.110 0.000 2.358 269 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 269 V C 2.542 178.667 176.094 0.052 0.000 1.047 269 V CA 1.528 63.874 62.300 0.078 0.000 1.035 269 V CB -0.761 31.107 31.823 0.075 0.000 0.658 269 V HN 0.310 nan 8.190 nan 0.000 0.452 270 K N 0.084 120.513 120.400 0.048 0.000 2.116 270 K HA -0.109 4.209 4.320 -0.002 0.000 0.203 270 K C 2.043 178.662 176.600 0.032 0.000 1.052 270 K CA 1.220 57.527 56.287 0.034 0.000 0.952 270 K CB -0.444 32.073 32.500 0.028 0.000 0.729 270 K HN 0.645 nan 8.250 nan 0.000 0.446 271 E N 1.140 121.361 120.200 0.036 0.000 2.097 271 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 271 E C 1.416 178.034 176.600 0.030 0.000 1.000 271 E CA 2.185 58.604 56.400 0.031 0.000 0.804 271 E CB 0.040 29.761 29.700 0.036 0.000 0.740 271 E HN 0.375 nan 8.360 nan 0.000 0.454 272 T N -3.532 111.042 114.554 0.035 0.000 3.054 272 T HA 0.210 4.559 4.350 -0.002 0.000 0.259 272 T C 1.564 176.281 174.700 0.027 0.000 1.092 272 T CA 0.639 62.757 62.100 0.031 0.000 1.121 272 T CB 0.147 69.037 68.868 0.036 0.000 0.912 272 T HN 0.417 nan 8.240 nan 0.000 0.489 273 G N 1.916 110.732 108.800 0.027 0.000 2.153 273 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 273 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 273 G C 0.098 175.012 174.900 0.023 0.000 0.994 273 G CA 0.088 45.202 45.100 0.023 0.000 0.698 273 G HN 0.718 nan 8.290 nan 0.000 0.521 274 I N 1.054 121.640 120.570 0.027 0.000 2.775 274 I HA 0.128 4.297 4.170 -0.002 0.000 0.290 274 I C 1.905 178.036 176.117 0.023 0.000 1.203 274 I CA 1.187 62.502 61.300 0.026 0.000 1.433 274 I CB 0.721 38.738 38.000 0.029 0.000 1.354 274 I HN 0.325 nan 8.210 nan 0.000 0.579 275 T N 1.006 115.573 114.554 0.022 0.000 2.990 275 T HA 0.175 4.524 4.350 -0.002 0.000 0.250 275 T C 0.283 174.995 174.700 0.021 0.000 1.041 275 T CA -0.258 61.854 62.100 0.020 0.000 1.010 275 T CB 0.114 68.993 68.868 0.018 0.000 1.003 275 T HN 0.752 nan 8.240 nan 0.000 0.499 276 E N 0.869 121.084 120.200 0.024 0.000 2.356 276 E HA 0.621 4.970 4.350 -0.002 0.000 0.275 276 E C -1.222 175.397 176.600 0.032 0.000 0.904 276 E CA -1.315 55.101 56.400 0.027 0.000 0.757 276 E CB 2.700 32.416 29.700 0.026 0.000 1.232 276 E HN 0.199 nan 8.360 nan 0.000 0.442 277 V N -1.527 118.410 119.914 0.038 0.000 3.181 277 V HA 0.673 4.792 4.120 -0.002 0.000 0.308 277 V C -0.806 175.336 176.094 0.080 0.000 1.214 277 V CA -1.156 61.174 62.300 0.050 0.000 1.053 277 V CB 1.605 33.440 31.823 0.020 0.000 1.069 277 V HN 0.756 nan 8.190 nan 0.000 0.441 278 I N 2.041 122.692 120.570 0.135 0.000 2.354 278 I HA 0.505 4.673 4.170 -0.002 0.000 0.292 278 I C -0.518 175.780 176.117 0.302 0.000 0.989 278 I CA -0.432 60.990 61.300 0.203 0.000 1.188 278 I CB 1.610 39.708 38.000 0.164 0.000 1.342 278 I HN 0.470 nan 8.210 nan 0.000 0.457 279 I N 5.274 126.007 120.570 0.272 0.000 2.331 279 I HA 0.464 4.633 4.170 -0.002 0.000 0.292 279 I C 0.645 177.006 176.117 0.407 0.000 0.998 279 I CA -0.128 61.337 61.300 0.276 0.000 1.267 279 I CB 1.335 39.461 38.000 0.209 0.000 1.386 279 I HN 0.655 nan 8.210 nan 0.000 0.476 280 G N 6.352 115.420 108.800 0.446 0.000 2.513 280 G HA2 0.775 4.734 3.960 -0.002 0.000 0.317 280 G HA3 0.775 4.734 3.960 -0.002 0.000 0.317 280 G C -1.219 173.829 174.900 0.247 0.000 1.277 280 G CA -0.361 44.916 45.100 0.296 0.000 0.955 280 G HN 0.541 nan 8.290 nan 0.000 0.484 281 F N -0.576 119.316 119.950 -0.097 0.000 2.665 281 F HA 0.697 5.223 4.527 -0.002 0.000 0.308 281 F C -0.587 175.145 175.800 -0.114 0.000 1.112 281 F CA -1.678 56.288 58.000 -0.056 0.000 0.972 281 F CB 1.344 40.336 39.000 -0.013 0.000 1.295 281 F HN 0.414 nan 8.300 nan 0.000 0.440 282 R N 2.266 122.794 120.500 0.048 0.000 2.459 282 R HA 0.344 4.683 4.340 -0.002 0.000 0.281 282 R C -1.951 174.412 176.300 0.105 0.000 1.050 282 R CA -1.574 54.512 56.100 -0.024 0.000 1.055 282 R CB 1.163 31.486 30.300 0.039 0.000 1.045 282 R HN 0.394 nan 8.270 nan 0.000 0.495 283 P HA -0.181 nan 4.420 nan 0.000 0.217 283 P C 0.347 177.787 177.300 0.234 0.000 1.151 283 P CA 1.596 64.742 63.100 0.077 0.000 0.849 283 P CB 0.127 31.827 31.700 -0.000 0.000 0.787 284 H N -2.443 116.834 119.070 0.345 0.000 2.547 284 H HA 0.035 4.590 4.556 -0.002 0.000 0.266 284 H C 0.515 175.949 175.328 0.177 0.000 0.988 284 H CA 0.303 56.486 56.048 0.225 0.000 1.147 284 H CB -0.136 29.664 29.762 0.063 0.000 1.365 284 H HN 0.051 nan 8.280 nan 0.000 0.589 285 D N 0.053 120.631 120.400 0.296 0.000 2.388 285 D HA 0.297 4.935 4.640 -0.002 0.000 0.221 285 D C -0.058 176.353 176.300 0.185 0.000 1.133 285 D CA 0.149 54.289 54.000 0.234 0.000 0.831 285 D CB 0.506 41.449 40.800 0.238 0.000 0.962 285 D HN 0.343 nan 8.370 nan 0.000 0.502 286 A N 0.166 123.097 122.820 0.186 0.000 2.539 286 A HA 0.618 4.936 4.320 -0.002 0.000 0.296 286 A C -1.088 176.556 177.584 0.101 0.000 1.073 286 A CA -0.732 51.365 52.037 0.100 0.000 0.700 286 A CB 2.106 21.174 19.000 0.114 0.000 1.296 286 A HN -0.015 nan 8.150 nan 0.000 0.405 287 E N 1.310 121.542 120.200 0.052 0.000 2.222 287 E HA 0.611 4.960 4.350 -0.002 0.000 0.267 287 E C -1.305 175.325 176.600 0.051 0.000 0.884 287 E CA -0.595 55.846 56.400 0.068 0.000 0.764 287 E CB 1.192 30.930 29.700 0.062 0.000 1.169 287 E HN 0.576 nan 8.360 nan 0.000 0.413 288 I N 4.137 124.752 120.570 0.075 0.000 2.371 288 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 288 I C -0.546 175.658 176.117 0.145 0.000 1.028 288 I CA -0.759 60.591 61.300 0.083 0.000 1.345 288 I CB 1.224 39.241 38.000 0.029 0.000 1.407 288 I HN 0.269 nan 8.210 nan 0.000 0.501 289 V N 6.732 126.710 119.914 0.106 0.000 2.540 289 V HA 0.296 4.415 4.120 -0.002 0.000 0.302 289 V C 0.167 176.315 176.094 0.090 0.000 1.035 289 V CA -1.104 61.248 62.300 0.087 0.000 0.873 289 V CB 1.957 33.805 31.823 0.042 0.000 0.992 289 V HN 0.579 nan 8.190 nan 0.000 0.428 290 K N 3.075 123.516 120.400 0.069 0.000 2.401 290 K HA 0.485 4.804 4.320 -0.002 0.000 0.278 290 K C 0.632 177.246 176.600 0.022 0.000 1.018 290 K CA 0.906 57.218 56.287 0.042 0.000 0.981 290 K CB 0.588 33.077 32.500 -0.019 0.000 0.933 290 K HN 1.221 nan 8.250 nan 0.000 0.477 291 G N 2.407 111.219 108.800 0.020 0.000 2.707 291 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.686 291 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.686 291 G C -1.064 173.841 174.900 0.009 0.000 1.315 291 G CA -0.820 44.285 45.100 0.009 0.000 0.832 291 G HN 0.553 nan 8.290 nan 0.000 0.573 292 E N -0.080 120.122 120.200 0.003 0.000 2.313 292 E HA 0.603 4.951 4.350 -0.002 0.000 0.272 292 E C 0.921 177.520 176.600 -0.001 0.000 1.038 292 E CA 0.383 56.784 56.400 0.001 0.000 0.863 292 E CB 1.488 31.188 29.700 -0.001 0.000 1.060 292 E HN 1.368 nan 8.360 nan 0.000 0.402 293 G N 1.645 110.443 108.800 -0.004 0.000 2.609 293 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.082 293 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.082 293 G C -1.092 173.802 174.900 -0.010 0.000 1.075 293 G CA -0.746 44.351 45.100 -0.006 0.000 1.172 293 G HN 0.500 nan 8.290 nan 0.000 0.532 294 E N 1.376 121.569 120.200 -0.013 0.000 1.944 294 E HA 0.465 4.814 4.350 -0.002 0.000 0.272 294 E C 0.585 177.168 176.600 -0.030 0.000 1.195 294 E CA 0.862 57.251 56.400 -0.019 0.000 0.926 294 E CB -0.393 29.297 29.700 -0.017 0.000 1.051 294 E HN 1.388 nan 8.360 nan 0.000 0.404 295 G N 4.037 112.816 108.800 -0.035 0.000 2.233 295 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.162 295 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.162 295 G C -0.817 174.052 174.900 -0.052 0.000 1.327 295 G CA -0.587 44.479 45.100 -0.056 0.000 1.187 295 G HN 0.446 nan 8.290 nan 0.000 0.479 296 I N 2.185 122.711 120.570 -0.074 0.000 2.304 296 I HA 0.486 4.655 4.170 -0.002 0.000 0.291 296 I C 0.784 176.884 176.117 -0.027 0.000 1.018 296 I CA -0.957 60.314 61.300 -0.048 0.000 1.260 296 I CB 1.375 39.337 38.000 -0.064 0.000 1.390 296 I HN 0.578 nan 8.210 nan 0.000 0.475 297 V N 3.421 123.329 119.914 -0.010 0.000 2.617 297 V HA 1.048 5.167 4.120 -0.002 0.000 0.298 297 V C 0.211 176.307 176.094 0.004 0.000 1.048 297 V CA -0.044 62.254 62.300 -0.004 0.000 0.964 297 V CB 1.197 33.018 31.823 -0.003 0.000 1.004 297 V HN 0.875 nan 8.190 nan 0.000 0.466 298 G N 2.885 111.686 108.800 0.002 0.000 2.619 298 G HA2 0.648 4.607 3.960 -0.002 0.000 0.305 298 G HA3 0.648 4.607 3.960 -0.002 0.000 0.305 298 G C -1.708 173.184 174.900 -0.013 0.000 1.330 298 G CA -0.746 44.354 45.100 0.001 0.000 0.789 298 G HN 0.798 nan 8.290 nan 0.000 0.487 299 E N -0.547 119.637 120.200 -0.027 0.000 2.256 299 E HA 0.476 4.824 4.350 -0.002 0.000 0.268 299 E C -0.523 176.033 176.600 -0.072 0.000 0.877 299 E CA -0.736 55.620 56.400 -0.073 0.000 0.757 299 E CB 3.009 32.632 29.700 -0.129 0.000 1.183 299 E HN 0.308 nan 8.360 nan 0.000 0.418 300 V N 3.647 123.519 119.914 -0.070 0.000 2.644 300 V HA -0.173 3.946 4.120 -0.002 0.000 0.305 300 V C 0.196 176.289 176.094 -0.003 0.000 1.053 300 V CA 1.119 63.410 62.300 -0.015 0.000 1.186 300 V CB -0.097 31.751 31.823 0.041 0.000 0.895 300 V HN 0.765 nan 8.190 nan 0.000 0.490 301 Y N 3.847 124.172 120.300 0.042 0.000 2.447 301 Y HA 0.270 4.819 4.550 -0.002 0.000 0.286 301 Y C 1.258 177.341 175.900 0.305 0.000 1.153 301 Y CA 0.888 59.104 58.100 0.193 0.000 1.241 301 Y CB 0.707 39.244 38.460 0.128 0.000 1.284 301 Y HN 0.761 nan 8.280 nan 0.000 0.520 302 S N -0.424 115.481 115.700 0.342 0.000 2.615 302 S HA 0.628 5.096 4.470 -0.002 0.000 0.269 302 S C -1.459 173.314 174.600 0.290 0.000 1.161 302 S CA -0.665 57.661 58.200 0.209 0.000 0.817 302 S CB 1.841 65.095 63.200 0.090 0.000 1.131 302 S HN 0.396 nan 8.310 nan 0.000 0.467 303 F N -0.942 119.026 119.950 0.029 0.000 2.608 303 F HA 0.910 5.435 4.527 -0.002 0.000 0.309 303 F C -0.888 174.917 175.800 0.008 0.000 1.103 303 F CA -0.793 57.203 58.000 -0.007 0.000 0.954 303 F CB 1.290 40.299 39.000 0.015 0.000 1.267 303 F HN 0.986 nan 8.300 nan 0.000 0.444 304 E N 1.508 121.753 120.200 0.074 0.000 2.390 304 E HA 0.591 4.940 4.350 -0.002 0.000 0.277 304 E C -3.378 173.267 176.600 0.074 0.000 0.939 304 E CA -2.558 53.858 56.400 0.026 0.000 0.769 304 E CB 2.699 32.379 29.700 -0.033 0.000 1.251 304 E HN 0.310 nan 8.360 nan 0.000 0.450 305 P HA 0.094 nan 4.420 nan 0.000 0.268 305 P C -0.865 176.488 177.300 0.089 0.000 1.205 305 P CA -0.290 62.867 63.100 0.096 0.000 0.771 305 P CB 0.529 32.279 31.700 0.084 0.000 0.858 306 L N 2.866 124.173 121.223 0.140 0.000 2.573 306 L HA 0.538 4.877 4.340 -0.002 0.000 0.260 306 L C 0.339 177.338 176.870 0.216 0.000 0.997 306 L CA 0.711 55.654 54.840 0.172 0.000 0.890 306 L CB 0.835 43.011 42.059 0.196 0.000 1.179 306 L HN 0.821 nan 8.230 nan 0.000 0.439 307 G N 3.604 112.485 108.800 0.136 0.000 2.562 307 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.250 307 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.250 307 G C 0.148 175.106 174.900 0.097 0.000 1.269 307 G CA 0.311 45.472 45.100 0.102 0.000 0.919 307 G HN 0.937 nan 8.290 nan 0.000 0.574 308 R N 1.764 122.309 120.500 0.075 0.000 2.541 308 R HA 0.381 4.719 4.340 -0.002 0.000 0.245 308 R C 0.562 176.921 176.300 0.098 0.000 1.154 308 R CA 1.187 57.328 56.100 0.068 0.000 1.179 308 R CB -0.791 29.533 30.300 0.040 0.000 1.189 308 R HN 0.626 nan 8.270 nan 0.000 0.526 309 E N -1.063 119.229 120.200 0.154 0.000 2.450 309 E HA 0.220 4.569 4.350 -0.002 0.000 0.272 309 E C -1.482 175.264 176.600 0.242 0.000 0.967 309 E CA -1.112 55.422 56.400 0.224 0.000 0.818 309 E CB 1.702 31.599 29.700 0.328 0.000 1.401 309 E HN 0.101 nan 8.360 nan 0.000 0.450 310 Q N 1.448 121.397 119.800 0.249 0.000 2.333 310 Q HA 0.511 4.850 4.340 -0.002 0.000 0.267 310 Q C -1.485 174.539 176.000 0.040 0.000 1.012 310 Q CA -0.499 55.401 55.803 0.162 0.000 0.824 310 Q CB 1.420 30.256 28.738 0.163 0.000 1.290 310 Q HN 0.521 nan 8.270 nan 0.000 0.449 311 I N 5.033 125.535 120.570 -0.113 0.000 2.330 311 I HA 0.374 4.543 4.170 -0.002 0.000 0.289 311 I C -1.320 174.670 176.117 -0.211 0.000 1.001 311 I CA -0.887 60.166 61.300 -0.412 0.000 1.193 311 I CB 1.161 38.786 38.000 -0.625 0.000 1.345 311 I HN 0.467 nan 8.210 nan 0.000 0.461 312 V N 6.389 126.149 119.914 -0.258 0.000 2.370 312 V HA 0.310 4.428 4.120 -0.002 0.000 0.283 312 V C 0.296 176.303 176.094 -0.145 0.000 1.023 312 V CA -0.463 61.722 62.300 -0.193 0.000 0.857 312 V CB 1.468 33.010 31.823 -0.469 0.000 0.985 312 V HN 0.704 nan 8.190 nan 0.000 0.443 313 T N 5.014 119.557 114.554 -0.018 0.000 2.780 313 T HA 0.533 4.881 4.350 -0.002 0.000 0.294 313 T C -0.200 174.539 174.700 0.065 0.000 0.949 313 T CA -0.185 61.924 62.100 0.015 0.000 1.074 313 T CB 1.160 70.089 68.868 0.102 0.000 0.910 313 T HN 0.397 nan 8.240 nan 0.000 0.501 314 V N 3.558 123.476 119.914 0.007 0.000 2.588 314 V HA 0.497 4.616 4.120 -0.002 0.000 0.304 314 V C 0.130 176.234 176.094 0.016 0.000 1.042 314 V CA -1.096 61.215 62.300 0.019 0.000 0.877 314 V CB 2.159 33.971 31.823 -0.018 0.000 0.996 314 V HN 1.013 nan 8.190 nan 0.000 0.425 315 S N 3.877 119.600 115.700 0.039 0.000 2.452 315 S HA 0.612 5.081 4.470 -0.002 0.000 0.284 315 S C -0.601 174.008 174.600 0.016 0.000 1.171 315 S CA -0.587 57.624 58.200 0.018 0.000 1.064 315 S CB 1.274 64.516 63.200 0.069 0.000 0.967 315 S HN 0.455 nan 8.310 nan 0.000 0.484 316 V N 5.071 124.994 119.914 0.015 0.000 2.275 316 V HA 0.256 4.374 4.120 -0.002 0.000 0.272 316 V C 0.832 176.941 176.094 0.025 0.000 1.028 316 V CA -0.610 61.707 62.300 0.028 0.000 0.810 316 V CB -0.553 31.301 31.823 0.052 0.000 1.043 316 V HN 1.052 nan 8.190 nan 0.000 0.453 317 N N 3.603 122.317 118.700 0.024 0.000 1.322 317 N HA -0.356 4.383 4.740 -0.002 0.000 0.142 317 N C 1.546 177.070 175.510 0.022 0.000 0.291 317 N CA 2.609 55.674 53.050 0.025 0.000 1.149 317 N CB -0.498 38.004 38.487 0.025 0.000 1.454 317 N HN 0.889 nan 8.380 nan 0.000 0.427 318 D N -0.036 120.375 120.400 0.020 0.000 2.277 318 D HA 0.003 4.642 4.640 -0.002 0.000 0.208 318 D C 0.436 176.736 176.300 -0.001 0.000 0.962 318 D CA 1.144 55.152 54.000 0.014 0.000 0.865 318 D CB -0.280 40.530 40.800 0.016 0.000 0.939 318 D HN 0.524 nan 8.370 nan 0.000 0.510 319 S N -0.391 115.308 115.700 -0.002 0.000 2.766 319 S HA 0.633 5.102 4.470 -0.002 0.000 0.307 319 S C -0.152 174.422 174.600 -0.043 0.000 1.121 319 S CA -1.083 57.108 58.200 -0.016 0.000 0.980 319 S CB 2.056 65.263 63.200 0.012 0.000 1.159 319 S HN 0.267 nan 8.310 nan 0.000 0.546 320 I N 1.107 121.637 120.570 -0.066 0.000 2.545 320 I HA 0.747 4.916 4.170 -0.002 0.000 0.292 320 I C -1.344 174.719 176.117 -0.090 0.000 1.040 320 I CA -1.137 60.101 61.300 -0.103 0.000 1.068 320 I CB 1.786 39.680 38.000 -0.175 0.000 1.251 320 I HN 0.808 nan 8.210 nan 0.000 0.424 321 V N 3.378 123.243 119.914 -0.082 0.000 3.001 321 V HA 0.660 4.778 4.120 -0.002 0.000 0.314 321 V C -1.060 174.961 176.094 -0.122 0.000 1.099 321 V CA -0.823 61.404 62.300 -0.120 0.000 0.989 321 V CB 1.946 33.744 31.823 -0.042 0.000 1.040 321 V HN 0.777 nan 8.190 nan 0.000 0.434 322 K N 2.006 122.298 120.400 -0.180 0.000 2.376 322 K HA 0.840 5.159 4.320 -0.002 0.000 0.257 322 K C -1.578 174.895 176.600 -0.212 0.000 0.939 322 K CA -0.640 55.523 56.287 -0.207 0.000 0.809 322 K CB 2.308 34.656 32.500 -0.253 0.000 1.121 322 K HN 0.649 nan 8.250 nan 0.000 0.425 323 V N 3.680 123.464 119.914 -0.218 0.000 2.709 323 V HA 0.417 4.536 4.120 -0.002 0.000 0.308 323 V C -0.703 175.243 176.094 -0.246 0.000 1.062 323 V CA -1.005 61.209 62.300 -0.143 0.000 0.901 323 V CB 1.357 33.174 31.823 -0.010 0.000 1.003 323 V HN 0.568 nan 8.190 nan 0.000 0.425 324 F N 2.430 122.300 119.950 -0.133 0.000 2.410 324 F HA 0.694 5.219 4.527 -0.002 0.000 0.334 324 F C 0.717 176.506 175.800 -0.017 0.000 1.134 324 F CA 0.446 58.381 58.000 -0.108 0.000 1.227 324 F CB 1.252 40.134 39.000 -0.197 0.000 1.194 324 F HN 0.659 nan 8.300 nan 0.000 0.571 325 A N 3.074 126.034 122.820 0.232 0.000 2.587 325 A HA 0.713 5.032 4.320 -0.002 0.000 0.293 325 A C -2.927 174.786 177.584 0.215 0.000 1.087 325 A CA -1.934 50.228 52.037 0.208 0.000 0.692 325 A CB 1.219 20.343 19.000 0.206 0.000 1.291 325 A HN 0.409 nan 8.150 nan 0.000 0.407 326 P HA 0.056 nan 4.420 nan 0.000 0.262 326 P C 0.555 177.919 177.300 0.107 0.000 1.182 326 P CA 0.350 63.524 63.100 0.123 0.000 0.761 326 P CB 0.553 32.302 31.700 0.082 0.000 0.795 327 E N 2.664 122.918 120.200 0.090 0.000 2.267 327 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 327 E C 1.769 178.369 176.600 -0.000 0.000 0.998 327 E CA 1.384 57.826 56.400 0.070 0.000 0.830 327 E CB -0.450 29.292 29.700 0.069 0.000 0.751 327 E HN 0.672 nan 8.360 nan 0.000 0.491 328 G N 0.356 109.139 108.800 -0.028 0.000 2.777 328 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.211 328 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.211 328 G C 0.457 175.219 174.900 -0.229 0.000 1.149 328 G CA -0.312 44.723 45.100 -0.108 0.000 0.785 328 G HN 0.218 nan 8.290 nan 0.000 0.536 329 E N -0.057 120.045 120.200 -0.164 0.000 2.373 329 E HA 0.281 4.630 4.350 -0.002 0.000 0.263 329 E C -0.904 175.443 176.600 -0.421 0.000 1.073 329 E CA -0.469 55.786 56.400 -0.242 0.000 0.894 329 E CB 0.389 30.009 29.700 -0.134 0.000 1.008 329 E HN 0.385 nan 8.360 nan 0.000 0.420 330 H N 2.334 121.172 119.070 -0.387 0.000 2.638 330 H HA 0.300 4.855 4.556 -0.002 0.000 0.317 330 H C -1.144 173.799 175.328 -0.642 0.000 1.006 330 H CA -0.513 55.315 56.048 -0.367 0.000 1.222 330 H CB 0.536 30.170 29.762 -0.213 0.000 1.419 330 H HN 0.285 nan 8.280 nan 0.000 0.489 331 F N 1.115 120.816 119.950 -0.415 0.000 2.541 331 F HA 0.618 5.143 4.527 -0.002 0.000 0.331 331 F C 0.248 175.735 175.800 -0.522 0.000 1.057 331 F CA -0.665 57.047 58.000 -0.480 0.000 0.975 331 F CB 1.990 40.648 39.000 -0.570 0.000 1.246 331 F HN 0.454 nan 8.300 nan 0.000 0.484 332 S N 0.473 116.187 115.700 0.022 0.000 2.550 332 S HA 0.501 4.969 4.470 -0.002 0.000 0.270 332 S C -1.052 173.697 174.600 0.248 0.000 1.145 332 S CA -0.942 57.384 58.200 0.210 0.000 0.852 332 S CB 1.075 64.369 63.200 0.156 0.000 1.119 332 S HN 0.578 nan 8.310 nan 0.000 0.465 333 F N 2.698 122.765 119.950 0.196 0.000 2.642 333 F HA 0.375 4.901 4.527 -0.002 0.000 0.371 333 F C 1.633 177.477 175.800 0.073 0.000 1.120 333 F CA 2.045 60.102 58.000 0.095 0.000 1.331 333 F CB -0.207 38.797 39.000 0.006 0.000 1.044 333 F HN 1.485 nan 8.300 nan 0.000 0.594 334 G N 3.355 111.494 108.800 -1.101 0.000 2.245 334 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.264 334 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.264 334 G C 0.407 175.155 174.900 -0.255 0.000 0.985 334 G CA 0.373 45.036 45.100 -0.729 0.000 0.625 334 G HN 0.938 nan 8.290 nan 0.000 0.536 335 E N 0.869 120.996 120.200 -0.121 0.000 2.558 335 E HA 0.290 4.638 4.350 -0.002 0.000 0.255 335 E C 0.666 177.252 176.600 -0.024 0.000 0.968 335 E CA -0.021 56.365 56.400 -0.024 0.000 0.939 335 E CB 0.260 29.992 29.700 0.053 0.000 0.921 335 E HN 0.292 nan 8.360 nan 0.000 0.477 336 K N 3.951 124.342 120.400 -0.016 0.000 2.379 336 K HA 0.160 4.479 4.320 -0.002 0.000 0.284 336 K C -0.937 175.677 176.600 0.024 0.000 1.044 336 K CA -0.311 55.971 56.287 -0.008 0.000 0.974 336 K CB 0.648 33.142 32.500 -0.009 0.000 0.962 336 K HN 0.337 nan 8.250 nan 0.000 0.474 337 V N 0.068 119.998 119.914 0.026 0.000 3.130 337 V HA 0.701 4.820 4.120 -0.002 0.000 0.310 337 V C -0.832 175.276 176.094 0.023 0.000 1.158 337 V CA -0.788 61.541 62.300 0.048 0.000 1.029 337 V CB 2.181 34.051 31.823 0.078 0.000 1.057 337 V HN 0.688 nan 8.190 nan 0.000 0.436 338 T N 3.895 118.464 114.554 0.024 0.000 2.812 338 T HA 0.606 4.955 4.350 -0.002 0.000 0.282 338 T C -0.158 174.539 174.700 -0.005 0.000 0.990 338 T CA -0.162 61.939 62.100 0.002 0.000 0.960 338 T CB 1.126 69.992 68.868 -0.003 0.000 0.948 338 T HN 1.061 nan 8.240 nan 0.000 0.438 339 I N 0.785 121.336 120.570 -0.033 0.000 2.291 339 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 339 I C -0.217 175.830 176.117 -0.116 0.000 1.050 339 I CA -0.789 60.476 61.300 -0.059 0.000 1.245 339 I CB 0.469 38.436 38.000 -0.055 0.000 1.405 339 I HN 0.313 nan 8.210 nan 0.000 0.478 340 K N 6.975 127.329 120.400 -0.077 0.000 2.349 340 K HA 0.408 4.726 4.320 -0.002 0.000 0.288 340 K C -0.437 176.089 176.600 -0.124 0.000 1.058 340 K CA -0.504 55.734 56.287 -0.082 0.000 0.953 340 K CB 1.654 34.135 32.500 -0.032 0.000 0.997 340 K HN 0.689 nan 8.250 nan 0.000 0.477 341 V N 0.435 120.248 119.914 -0.170 0.000 2.443 341 V HA 0.341 4.460 4.120 -0.002 0.000 0.293 341 V C -0.422 175.615 176.094 -0.096 0.000 1.021 341 V CA -1.258 60.924 62.300 -0.198 0.000 0.848 341 V CB 1.323 32.895 31.823 -0.419 0.000 0.998 341 V HN 0.489 nan 8.190 nan 0.000 0.424 342 K N 3.395 123.773 120.400 -0.037 0.000 2.368 342 K HA 0.235 4.554 4.320 -0.002 0.000 0.282 342 K C 1.185 177.787 176.600 0.003 0.000 1.035 342 K CA 0.264 56.545 56.287 -0.011 0.000 0.973 342 K CB 1.523 34.030 32.500 0.011 0.000 0.957 342 K HN 0.866 nan 8.250 nan 0.000 0.474 343 E N 1.690 121.890 120.200 0.000 0.000 2.171 343 E HA -0.263 4.085 4.350 -0.002 0.000 0.197 343 E C 1.475 178.104 176.600 0.047 0.000 0.997 343 E CA 1.290 57.703 56.400 0.021 0.000 0.810 343 E CB 0.129 29.830 29.700 0.002 0.000 0.738 343 E HN 0.607 nan 8.360 nan 0.000 0.467 344 E N 0.608 120.827 120.200 0.031 0.000 2.209 344 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 344 E C 1.084 177.745 176.600 0.102 0.000 0.993 344 E CA 0.744 57.173 56.400 0.049 0.000 0.819 344 E CB 0.131 29.851 29.700 0.034 0.000 0.745 344 E HN 0.226 nan 8.360 nan 0.000 0.477 345 L N 1.226 122.513 121.223 0.106 0.000 2.928 345 L HA 0.315 4.654 4.340 -0.002 0.000 0.246 345 L C -0.394 176.579 176.870 0.171 0.000 1.239 345 L CA -0.352 54.575 54.840 0.145 0.000 1.035 345 L CB 0.398 42.540 42.059 0.139 0.000 1.360 345 L HN 0.044 nan 8.230 nan 0.000 0.529 346 L N 0.255 121.580 121.223 0.171 0.000 2.317 346 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 346 L C -0.498 176.503 176.870 0.218 0.000 1.024 346 L CA -0.692 54.258 54.840 0.183 0.000 0.810 346 L CB 2.437 44.565 42.059 0.116 0.000 1.240 346 L HN -0.191 nan 8.230 nan 0.000 0.427 347 V N 4.020 124.023 119.914 0.148 0.000 2.715 347 V HA 0.508 4.627 4.120 -0.002 0.000 0.310 347 V C -0.152 175.770 176.094 -0.287 0.000 1.054 347 V CA -0.653 61.639 62.300 -0.013 0.000 0.928 347 V CB 2.208 33.993 31.823 -0.063 0.000 1.007 347 V HN 0.499 nan 8.190 nan 0.000 0.437 348 L N 3.600 124.401 121.223 -0.703 0.000 2.346 348 L HA 0.678 5.017 4.340 -0.002 0.000 0.274 348 L C -1.269 175.244 176.870 -0.594 0.000 1.007 348 L CA -0.275 54.219 54.840 -0.576 0.000 0.818 348 L CB 1.839 43.453 42.059 -0.741 0.000 1.284 348 L HN 0.491 nan 8.230 nan 0.000 0.424 349 F N -0.318 119.598 119.950 -0.057 0.000 2.563 349 F HA 0.268 4.794 4.527 -0.002 0.000 0.316 349 F C 0.199 175.975 175.800 -0.040 0.000 1.076 349 F CA -1.057 56.919 58.000 -0.039 0.000 0.921 349 F CB 1.426 40.406 39.000 -0.033 0.000 1.209 349 F HN 0.405 nan 8.300 nan 0.000 0.462 350 D N 1.889 122.372 120.400 0.138 0.000 2.417 350 D HA 0.030 4.669 4.640 -0.002 0.000 0.250 350 D C 1.164 177.513 176.300 0.081 0.000 1.166 350 D CA 0.268 54.316 54.000 0.081 0.000 0.881 350 D CB 0.958 41.790 40.800 0.053 0.000 1.164 350 D HN 0.607 nan 8.370 nan 0.000 0.467 351 K N 3.754 124.189 120.400 0.058 0.000 2.103 351 K HA -0.221 4.097 4.320 -0.002 0.000 0.207 351 K C 1.623 178.238 176.600 0.025 0.000 1.048 351 K CA 1.109 57.417 56.287 0.036 0.000 0.930 351 K CB 0.120 32.637 32.500 0.029 0.000 0.716 351 K HN 0.392 nan 8.250 nan 0.000 0.444 352 K N -0.137 120.282 120.400 0.032 0.000 1.991 352 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 352 K C 1.984 178.609 176.600 0.042 0.000 1.045 352 K CA 1.855 58.160 56.287 0.029 0.000 0.937 352 K CB -0.097 32.420 32.500 0.028 0.000 0.720 352 K HN 0.324 nan 8.250 nan 0.000 0.438 353 T N -1.817 112.774 114.554 0.060 0.000 3.067 353 T HA 0.055 4.404 4.350 -0.002 0.000 0.261 353 T C 0.313 175.104 174.700 0.152 0.000 1.110 353 T CA 0.674 62.835 62.100 0.102 0.000 1.113 353 T CB -0.076 68.850 68.868 0.097 0.000 0.917 353 T HN 0.412 nan 8.240 nan 0.000 0.499 354 E N -0.031 120.229 120.200 0.099 0.000 3.370 354 E HA -0.201 4.147 4.350 -0.002 0.000 0.291 354 E C 0.105 176.783 176.600 0.129 0.000 0.916 354 E CA 0.605 57.059 56.400 0.089 0.000 0.981 354 E CB -1.285 28.441 29.700 0.043 0.000 1.498 354 E HN 0.670 nan 8.360 nan 0.000 0.452 355 K N 0.880 121.279 120.400 -0.002 0.000 2.218 355 K HA 0.498 4.817 4.320 -0.002 0.000 0.276 355 K C 0.087 176.689 176.600 0.005 0.000 1.022 355 K CA 0.315 56.421 56.287 -0.301 0.000 0.946 355 K CB 0.798 33.055 32.500 -0.405 0.000 1.000 355 K HN 0.132 nan 8.250 nan 0.000 0.468 356 A N 4.388 127.192 122.820 -0.026 0.000 2.498 356 A HA 0.180 4.499 4.320 -0.002 0.000 0.239 356 A C -0.102 177.400 177.584 -0.137 0.000 1.068 356 A CA -0.237 51.657 52.037 -0.237 0.000 0.766 356 A CB -0.009 18.836 19.000 -0.258 0.000 1.003 356 A HN 0.745 nan 8.150 nan 0.000 0.497 357 L N 1.715 122.880 121.223 -0.097 0.000 2.371 357 L HA 0.304 4.642 4.340 -0.002 0.000 0.272 357 L C 0.813 177.752 176.870 0.115 0.000 1.124 357 L CA -0.066 54.807 54.840 0.056 0.000 0.816 357 L CB 0.803 42.945 42.059 0.138 0.000 1.129 357 L HN 0.793 nan 8.230 nan 0.000 0.448 358 E N 3.040 123.258 120.200 0.030 0.000 2.166 358 E HA 0.354 4.702 4.350 -0.002 0.000 0.275 358 E C -1.240 175.330 176.600 -0.049 0.000 0.941 358 E CA -0.713 55.620 56.400 -0.111 0.000 0.784 358 E CB 1.312 30.927 29.700 -0.141 0.000 1.115 358 E HN 0.335 nan 8.360 nan 0.000 0.399 359 F N 0.805 120.690 119.950 -0.109 0.000 2.450 359 F HA 0.523 5.049 4.527 -0.001 0.000 0.328 359 F C 0.324 176.067 175.800 -0.094 0.000 1.068 359 F CA -1.194 56.727 58.000 -0.131 0.000 1.007 359 F CB 0.376 39.216 39.000 -0.266 0.000 1.251 359 F HN 0.096 nan 8.300 nan 0.000 0.492 360 S N 0.843 116.637 115.700 0.157 0.000 2.558 360 S HA 0.007 4.475 4.470 -0.002 0.000 0.293 360 S C -0.053 174.588 174.600 0.068 0.000 1.292 360 S CA -0.405 57.836 58.200 0.068 0.000 1.063 360 S CB 0.058 63.302 63.200 0.073 0.000 0.831 360 S HN 0.609 nan 8.310 nan 0.000 0.499 361 K N 2.708 123.090 120.400 -0.030 0.000 2.298 361 K HA 0.307 4.625 4.320 -0.002 0.000 0.280 361 K C -0.217 176.397 176.600 0.023 0.000 1.032 361 K CA -0.353 55.899 56.287 -0.058 0.000 0.958 361 K CB 0.312 32.761 32.500 -0.085 0.000 0.978 361 K HN 0.459 nan 8.250 nan 0.000 0.472 362 L N 0.000 121.257 121.223 0.057 0.000 2.949 362 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 362 L CA 0.000 54.873 54.840 0.055 0.000 0.813 362 L CB 0.000 42.109 42.059 0.084 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502