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 2wyv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARX DATA SEQUENCE XXXXXKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGMEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 2.503 123.733 121.223 0.012 0.000 2.322 2 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 2 L C -0.002 176.878 176.870 0.018 0.000 1.036 2 L CA 0.050 54.900 54.840 0.016 0.000 0.807 2 L CB 1.706 43.778 42.059 0.021 0.000 1.226 2 L HN 0.203 nan 8.230 nan 0.000 0.433 3 T N 1.377 115.942 114.554 0.018 0.000 2.841 3 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 3 T C -0.589 174.122 174.700 0.019 0.000 0.991 3 T CA -0.742 61.368 62.100 0.017 0.000 0.966 3 T CB 1.378 70.253 68.868 0.012 0.000 0.962 3 T HN 0.215 nan 8.240 nan 0.000 0.438 4 V N 3.329 123.254 119.914 0.019 0.000 2.356 4 V HA 0.337 4.457 4.120 -0.000 0.000 0.258 4 V C 0.066 176.167 176.094 0.011 0.000 1.065 4 V CA -0.506 61.803 62.300 0.016 0.000 0.935 4 V CB 0.182 32.014 31.823 0.015 0.000 1.061 4 V HN 0.951 nan 8.190 nan 0.000 0.484 5 D N 4.840 125.248 120.400 0.013 0.000 2.454 5 D HA 0.341 4.981 4.640 -0.000 0.000 0.225 5 D C 0.097 176.410 176.300 0.022 0.000 1.081 5 D CA -0.464 53.544 54.000 0.013 0.000 0.864 5 D CB 1.621 42.426 40.800 0.010 0.000 1.040 5 D HN 0.259 nan 8.370 nan 0.000 0.517 6 L N 2.384 123.624 121.223 0.028 0.000 2.728 6 L HA 0.213 4.552 4.340 -0.000 0.000 0.235 6 L C 0.494 177.381 176.870 0.029 0.000 1.197 6 L CA -0.049 54.826 54.840 0.058 0.000 0.992 6 L CB -0.862 41.254 42.059 0.094 0.000 1.263 6 L HN 0.191 nan 8.230 nan 0.000 0.484 7 S N 0.389 116.093 115.700 0.007 0.000 2.546 7 S HA 0.366 4.835 4.470 -0.000 0.000 0.290 7 S C 1.447 176.029 174.600 -0.030 0.000 1.290 7 S CA 0.514 58.706 58.200 -0.012 0.000 1.069 7 S CB 0.456 63.650 63.200 -0.010 0.000 0.846 7 S HN 0.676 nan 8.310 nan 0.000 0.495 8 G N 2.092 110.859 108.800 -0.054 0.000 2.179 8 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.260 8 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.260 8 G C -0.066 174.757 174.900 -0.128 0.000 0.977 8 G CA -0.049 45.002 45.100 -0.082 0.000 0.641 8 G HN 0.532 nan 8.290 nan 0.000 0.533 9 K N 0.374 120.703 120.400 -0.118 0.000 2.098 9 K HA 0.592 4.911 4.320 -0.000 0.000 0.261 9 K C 0.019 176.462 176.600 -0.261 0.000 0.987 9 K CA -0.392 55.784 56.287 -0.186 0.000 0.916 9 K CB 1.264 33.719 32.500 -0.076 0.000 1.039 9 K HN 0.083 nan 8.250 nan 0.000 0.455 10 K N 0.942 121.113 120.400 -0.383 0.000 2.376 10 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 10 K C -0.753 175.712 176.600 -0.226 0.000 0.939 10 K CA -0.675 55.328 56.287 -0.474 0.000 0.809 10 K CB 2.131 34.201 32.500 -0.717 0.000 1.121 10 K HN 0.688 nan 8.250 nan 0.000 0.425 11 A N 2.974 125.774 122.820 -0.034 0.000 2.337 11 A HA 0.673 4.993 4.320 -0.000 0.000 0.329 11 A C -1.144 176.563 177.584 0.206 0.000 1.146 11 A CA -0.735 51.389 52.037 0.144 0.000 0.800 11 A CB 0.841 19.956 19.000 0.193 0.000 1.220 11 A HN 0.573 nan 8.150 nan 0.000 0.472 12 L N 3.230 124.554 121.223 0.169 0.000 2.305 12 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 12 L C -1.105 175.823 176.870 0.097 0.000 1.013 12 L CA -0.226 54.683 54.840 0.115 0.000 0.819 12 L CB 1.672 43.738 42.059 0.012 0.000 1.227 12 L HN 0.384 nan 8.230 nan 0.000 0.417 13 V N 6.572 126.538 119.914 0.087 0.000 2.384 13 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 13 V C 0.024 176.153 176.094 0.058 0.000 1.020 13 V CA -0.399 61.944 62.300 0.072 0.000 0.850 13 V CB 1.442 33.302 31.823 0.061 0.000 0.987 13 V HN 0.787 nan 8.190 nan 0.000 0.436 14 M N 3.378 123.002 119.600 0.040 0.000 2.321 14 M HA 0.653 5.133 4.480 -0.000 0.000 0.315 14 M C 0.856 177.140 176.300 -0.027 0.000 1.052 14 M CA -0.178 55.128 55.300 0.010 0.000 0.936 14 M CB 1.990 34.594 32.600 0.007 0.000 1.639 14 M HN 0.877 nan 8.290 nan 0.000 0.433 15 G N 1.729 110.523 108.800 -0.011 0.000 2.176 15 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.232 15 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.232 15 G C -0.335 174.579 174.900 0.022 0.000 0.986 15 G CA -0.523 44.564 45.100 -0.022 0.000 0.643 15 G HN 0.559 nan 8.290 nan 0.000 0.522 16 V N 1.874 121.824 119.914 0.060 0.000 2.488 16 V HA 0.551 4.671 4.120 -0.000 0.000 0.277 16 V C 1.485 177.631 176.094 0.087 0.000 1.046 16 V CA 1.119 63.477 62.300 0.097 0.000 0.986 16 V CB 1.253 33.173 31.823 0.162 0.000 0.989 16 V HN 0.717 nan 8.190 nan 0.000 0.475 17 T N 0.560 115.150 114.554 0.060 0.000 2.958 17 T HA 0.228 4.578 4.350 -0.000 0.000 0.256 17 T C 0.320 175.015 174.700 -0.008 0.000 0.983 17 T CA 0.210 62.328 62.100 0.030 0.000 0.924 17 T CB -0.035 68.845 68.868 0.020 0.000 1.136 17 T HN 0.751 nan 8.240 nan 0.000 0.506 18 N N -0.407 118.274 118.700 -0.032 0.000 2.825 18 N HA 0.313 5.053 4.740 -0.000 0.000 0.253 18 N C 0.296 175.641 175.510 -0.276 0.000 1.426 18 N CA -0.948 52.025 53.050 -0.129 0.000 0.851 18 N CB 0.988 39.411 38.487 -0.106 0.000 1.470 18 N HN -0.141 nan 8.380 nan 0.000 0.517 19 Q N -0.603 118.898 119.800 -0.498 0.000 2.230 19 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 19 Q C -0.058 175.641 176.000 -0.502 0.000 0.963 19 Q CA 0.901 56.096 55.803 -1.014 0.000 0.866 19 Q CB 0.078 28.315 28.738 -0.835 0.000 0.931 19 Q HN 0.363 nan 8.270 nan 0.000 0.452 20 R N 1.329 121.688 120.500 -0.235 0.000 3.436 20 R HA 0.213 4.553 4.340 -0.000 0.000 0.247 20 R C -0.621 175.659 176.300 -0.033 0.000 1.434 20 R CA -0.088 55.957 56.100 -0.092 0.000 1.543 20 R CB 0.542 30.797 30.300 -0.077 0.000 1.289 20 R HN 0.037 nan 8.270 nan 0.000 0.664 21 S N -0.259 115.456 115.700 0.025 0.000 2.596 21 S HA 0.320 4.790 4.470 -0.000 0.000 0.270 21 S C 0.520 175.192 174.600 0.120 0.000 1.155 21 S CA -0.966 57.273 58.200 0.064 0.000 0.827 21 S CB 1.230 64.467 63.200 0.062 0.000 1.130 21 S HN 0.295 nan 8.310 nan 0.000 0.467 22 L N 1.156 122.436 121.223 0.094 0.000 2.131 22 L HA 0.201 4.541 4.340 -0.000 0.000 0.206 22 L C 2.701 179.630 176.870 0.098 0.000 1.087 22 L CA 1.446 56.340 54.840 0.090 0.000 0.767 22 L CB -1.058 41.040 42.059 0.064 0.000 0.917 22 L HN 0.973 nan 8.230 nan 0.000 0.441 23 G N -0.260 108.601 108.800 0.101 0.000 2.408 23 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.217 23 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.217 23 G C 1.503 176.472 174.900 0.114 0.000 1.150 23 G CA 0.302 45.456 45.100 0.091 0.000 0.776 23 G HN 0.241 nan 8.290 nan 0.000 0.542 24 F N 2.361 122.324 119.950 0.022 0.000 2.102 24 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 24 F C 2.837 178.650 175.800 0.022 0.000 1.105 24 F CA 1.458 59.471 58.000 0.022 0.000 1.239 24 F CB -0.226 38.784 39.000 0.017 0.000 0.991 24 F HN 0.227 nan 8.300 nan 0.000 0.474 25 A N 0.684 123.615 122.820 0.185 0.000 1.917 25 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 25 A C 2.266 179.841 177.584 -0.014 0.000 1.182 25 A CA 2.194 54.284 52.037 0.089 0.000 0.633 25 A CB -1.286 17.781 19.000 0.111 0.000 0.819 25 A HN 0.526 nan 8.150 nan 0.000 0.448 26 I N -0.432 120.132 120.570 -0.010 0.000 2.252 26 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 26 I C 2.979 179.049 176.117 -0.079 0.000 1.102 26 I CA 0.931 62.212 61.300 -0.031 0.000 1.385 26 I CB -0.425 37.571 38.000 -0.006 0.000 1.064 26 I HN 0.357 nan 8.210 nan 0.000 0.414 27 A N 0.977 123.722 122.820 -0.125 0.000 1.883 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 27 A C 2.544 179.994 177.584 -0.223 0.000 1.186 27 A CA 2.160 54.092 52.037 -0.174 0.000 0.624 27 A CB -0.902 17.946 19.000 -0.254 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 A N -0.911 121.715 122.820 -0.323 0.000 1.930 28 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 28 A C 2.076 179.588 177.584 -0.120 0.000 1.175 28 A CA 1.678 53.559 52.037 -0.261 0.000 0.627 28 A CB -0.280 18.557 19.000 -0.272 0.000 0.815 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 K N -0.352 119.995 120.400 -0.088 0.000 2.155 29 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 29 K C 1.817 178.385 176.600 -0.053 0.000 1.052 29 K CA 0.454 56.710 56.287 -0.051 0.000 0.948 29 K CB -0.417 32.063 32.500 -0.033 0.000 0.728 29 K HN 0.359 nan 8.250 nan 0.000 0.448 30 L N 1.359 122.543 121.223 -0.065 0.000 2.027 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 30 L C 2.221 179.074 176.870 -0.028 0.000 1.074 30 L CA 1.519 56.329 54.840 -0.050 0.000 0.745 30 L CB -0.858 41.181 42.059 -0.033 0.000 0.898 30 L HN 0.109 nan 8.230 nan 0.000 0.433 31 K N 0.219 120.594 120.400 -0.042 0.000 2.032 31 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 31 K C 1.942 178.528 176.600 -0.024 0.000 1.048 31 K CA 1.344 57.611 56.287 -0.033 0.000 0.927 31 K CB -0.268 32.200 32.500 -0.054 0.000 0.712 31 K HN 0.365 nan 8.250 nan 0.000 0.441 32 E N 0.050 120.232 120.200 -0.029 0.000 2.130 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 32 E C 1.485 178.079 176.600 -0.011 0.000 0.998 32 E CA 1.254 57.644 56.400 -0.017 0.000 0.806 32 E CB -0.011 29.679 29.700 -0.016 0.000 0.738 32 E HN 0.309 nan 8.360 nan 0.000 0.459 33 A N -0.644 122.168 122.820 -0.013 0.000 2.208 33 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 33 A C 1.671 179.255 177.584 0.001 0.000 1.161 33 A CA 1.024 53.056 52.037 -0.007 0.000 0.782 33 A CB -0.064 18.925 19.000 -0.017 0.000 0.816 33 A HN 0.483 nan 8.150 nan 0.000 0.477 34 G N -2.425 106.374 108.800 -0.000 0.000 2.184 34 G HA2 0.171 4.131 3.960 -0.000 0.000 0.206 34 G HA3 0.171 4.131 3.960 -0.000 0.000 0.206 34 G C 0.397 175.296 174.900 -0.001 0.000 0.995 34 G CA 0.082 45.182 45.100 -0.000 0.000 0.651 34 G HN 1.445 nan 8.290 nan 0.000 0.511 35 A N 0.084 122.912 122.820 0.013 0.000 2.386 35 A HA 0.644 4.964 4.320 -0.000 0.000 0.248 35 A C 0.395 177.965 177.584 -0.024 0.000 1.082 35 A CA 0.476 52.521 52.037 0.013 0.000 0.789 35 A CB 0.501 19.558 19.000 0.095 0.000 1.025 35 A HN 0.518 nan 8.150 nan 0.000 0.490 36 E N 0.810 120.958 120.200 -0.086 0.000 2.249 36 E HA 0.494 4.844 4.350 -0.000 0.000 0.280 36 E C -1.313 175.276 176.600 -0.020 0.000 1.016 36 E CA -0.403 55.950 56.400 -0.078 0.000 0.830 36 E CB 1.029 30.618 29.700 -0.185 0.000 1.081 36 E HN 0.374 nan 8.360 nan 0.000 0.395 37 V N 3.004 122.975 119.914 0.096 0.000 2.495 37 V HA 0.553 4.672 4.120 -0.000 0.000 0.298 37 V C -0.259 176.002 176.094 0.278 0.000 1.031 37 V CA -0.721 61.675 62.300 0.160 0.000 0.871 37 V CB 1.405 33.273 31.823 0.074 0.000 0.988 37 V HN 0.786 nan 8.190 nan 0.000 0.432 38 A N 5.190 128.221 122.820 0.352 0.000 2.292 38 A HA 0.843 5.163 4.320 -0.000 0.000 0.319 38 A C -1.042 176.664 177.584 0.203 0.000 1.206 38 A CA -0.435 51.781 52.037 0.298 0.000 0.835 38 A CB 0.889 20.052 19.000 0.272 0.000 1.164 38 A HN 0.675 nan 8.150 nan 0.000 0.505 39 L N 2.353 123.690 121.223 0.191 0.000 2.317 39 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 39 L C 0.711 177.700 176.870 0.199 0.000 1.024 39 L CA 0.331 55.267 54.840 0.161 0.000 0.810 39 L CB 1.876 44.021 42.059 0.143 0.000 1.240 39 L HN 0.802 nan 8.230 nan 0.000 0.427 40 S N 2.974 118.757 115.700 0.139 0.000 2.646 40 S HA 0.747 5.216 4.470 -0.000 0.000 0.276 40 S C -0.772 173.932 174.600 0.174 0.000 1.222 40 S CA -0.488 57.777 58.200 0.109 0.000 1.014 40 S CB 1.248 64.450 63.200 0.003 0.000 0.991 40 S HN 0.504 nan 8.310 nan 0.000 0.533 41 Y N -1.284 119.030 120.300 0.024 0.000 2.553 41 Y HA 0.523 5.072 4.550 -0.000 0.000 0.347 41 Y C 0.917 176.815 175.900 -0.004 0.000 1.019 41 Y CA -1.192 56.911 58.100 0.005 0.000 1.032 41 Y CB 1.346 39.805 38.460 -0.001 0.000 1.284 41 Y HN 0.663 nan 8.280 nan 0.000 0.466 42 Q N 2.038 121.877 119.800 0.065 0.000 2.049 42 Q HA 0.333 4.673 4.340 -0.000 0.000 0.198 42 Q C -0.217 175.752 176.000 -0.052 0.000 0.971 42 Q CA 1.373 57.158 55.803 -0.030 0.000 0.833 42 Q CB 0.123 28.849 28.738 -0.021 0.000 0.896 42 Q HN 0.884 nan 8.270 nan 0.000 0.434 43 A N -0.398 122.457 122.820 0.059 0.000 2.572 43 A HA 0.300 4.620 4.320 -0.000 0.000 0.295 43 A C -0.299 177.408 177.584 0.206 0.000 1.072 43 A CA -0.446 51.627 52.037 0.061 0.000 0.691 43 A CB 1.401 20.418 19.000 0.029 0.000 1.291 43 A HN 0.167 nan 8.150 nan 0.000 0.404 44 E N 0.653 120.948 120.200 0.158 0.000 2.268 44 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 44 E C 1.835 178.503 176.600 0.114 0.000 0.995 44 E CA 1.887 58.413 56.400 0.211 0.000 0.836 44 E CB -0.157 29.614 29.700 0.119 0.000 0.763 44 E HN 0.649 nan 8.360 nan 0.000 0.491 45 R N -0.086 120.457 120.500 0.071 0.000 2.241 45 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 45 R C 1.371 177.679 176.300 0.013 0.000 1.101 45 R CA 1.210 57.327 56.100 0.029 0.000 0.995 45 R CB -0.414 29.897 30.300 0.018 0.000 0.870 45 R HN 0.214 nan 8.270 nan 0.000 0.463 46 L N 0.541 121.787 121.223 0.039 0.000 2.700 46 L HA 0.269 4.608 4.340 -0.000 0.000 0.234 46 L C 2.088 178.863 176.870 -0.159 0.000 1.156 46 L CA -0.356 54.478 54.840 -0.010 0.000 0.946 46 L CB 0.032 42.125 42.059 0.057 0.000 1.216 46 L HN 0.056 nan 8.230 nan 0.000 0.493 47 R N 1.909 122.272 120.500 -0.229 0.000 2.096 47 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 47 R C -0.654 175.470 176.300 -0.295 0.000 1.139 47 R CA 2.093 57.925 56.100 -0.446 0.000 0.952 47 R CB -1.355 28.789 30.300 -0.260 0.000 0.854 47 R HN 0.150 nan 8.270 nan 0.000 0.436 48 P HA -0.180 nan 4.420 nan 0.000 0.215 48 P C 0.721 177.950 177.300 -0.118 0.000 1.153 48 P CA 1.581 64.609 63.100 -0.120 0.000 0.853 48 P CB -0.122 31.530 31.700 -0.079 0.000 0.788 49 E N -0.124 120.006 120.200 -0.116 0.000 2.072 49 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 49 E C 1.911 178.449 176.600 -0.103 0.000 0.985 49 E CA 1.216 57.561 56.400 -0.091 0.000 0.801 49 E CB -0.552 29.109 29.700 -0.065 0.000 0.750 49 E HN 0.064 nan 8.360 nan 0.000 0.452 50 A N 1.268 123.981 122.820 -0.178 0.000 1.902 50 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 50 A C 1.962 179.463 177.584 -0.139 0.000 1.181 50 A CA 1.720 53.643 52.037 -0.190 0.000 0.623 50 A CB -0.565 18.149 19.000 -0.478 0.000 0.818 50 A HN 0.371 nan 8.150 nan 0.000 0.443 51 E N -0.438 119.661 120.200 -0.169 0.000 2.058 51 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 51 E C 2.117 178.685 176.600 -0.053 0.000 0.997 51 E CA 1.484 57.819 56.400 -0.108 0.000 0.801 51 E CB -0.173 29.459 29.700 -0.114 0.000 0.746 51 E HN 0.695 nan 8.360 nan 0.000 0.450 52 K N 1.129 121.497 120.400 -0.053 0.000 2.103 52 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 52 K C 2.081 178.683 176.600 0.004 0.000 1.048 52 K CA 1.084 57.352 56.287 -0.031 0.000 0.930 52 K CB -0.076 32.395 32.500 -0.049 0.000 0.716 52 K HN 0.092 nan 8.250 nan 0.000 0.444 53 L N 0.549 121.784 121.223 0.021 0.000 2.027 53 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 53 L C 2.748 179.727 176.870 0.182 0.000 1.074 53 L CA 1.152 56.072 54.840 0.133 0.000 0.745 53 L CB -0.651 41.499 42.059 0.152 0.000 0.898 53 L HN 0.275 nan 8.230 nan 0.000 0.433 54 A N -0.132 122.741 122.820 0.088 0.000 1.917 54 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 54 A C 2.227 179.850 177.584 0.065 0.000 1.182 54 A CA 1.736 53.812 52.037 0.065 0.000 0.633 54 A CB -0.413 18.597 19.000 0.017 0.000 0.819 54 A HN 0.366 nan 8.150 nan 0.000 0.448 55 E N -0.185 120.045 120.200 0.050 0.000 2.077 55 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 55 E C 2.288 178.935 176.600 0.077 0.000 0.989 55 E CA 1.285 57.712 56.400 0.045 0.000 0.800 55 E CB -0.696 29.017 29.700 0.021 0.000 0.746 55 E HN 0.592 nan 8.360 nan 0.000 0.452 56 A N 0.656 123.552 122.820 0.127 0.000 2.067 56 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 56 A C 2.179 179.915 177.584 0.253 0.000 1.158 56 A CA 0.724 52.885 52.037 0.207 0.000 0.661 56 A CB -0.443 18.708 19.000 0.252 0.000 0.801 56 A HN 0.180 nan 8.150 nan 0.000 0.452 57 L N -1.303 120.022 121.223 0.170 0.000 2.591 57 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 57 L C 1.556 178.437 176.870 0.018 0.000 1.133 57 L CA 0.529 55.381 54.840 0.020 0.000 0.880 57 L CB -0.090 41.939 42.059 -0.050 0.000 1.033 57 L HN 0.559 nan 8.230 nan 0.000 0.450 58 G N 0.192 109.017 108.800 0.042 0.000 2.160 58 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.244 58 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.244 58 G C 0.502 175.416 174.900 0.024 0.000 1.022 58 G CA 0.046 45.163 45.100 0.029 0.000 0.741 58 G HN 0.813 nan 8.290 nan 0.000 0.508 59 G N -1.940 106.877 108.800 0.030 0.000 3.233 59 G HA2 0.585 4.544 3.960 -0.000 0.000 0.686 59 G HA3 0.585 4.544 3.960 -0.000 0.000 0.686 59 G C -0.260 174.665 174.900 0.041 0.000 1.153 59 G CA 0.810 45.928 45.100 0.030 0.000 0.853 59 G HN 2.548 nan 8.290 nan 0.000 0.582 60 A N 1.905 124.752 122.820 0.044 0.000 2.566 60 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 60 A C -0.507 177.104 177.584 0.044 0.000 1.059 60 A CA -0.810 51.270 52.037 0.071 0.000 0.691 60 A CB 1.280 20.325 19.000 0.074 0.000 1.282 60 A HN 1.687 nan 8.150 nan 0.000 0.401 61 L N 1.179 122.441 121.223 0.065 0.000 2.461 61 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 61 L C 0.026 176.837 176.870 -0.097 0.000 1.197 61 L CA 0.769 55.570 54.840 -0.066 0.000 0.836 61 L CB 0.006 42.031 42.059 -0.058 0.000 1.105 61 L HN 0.581 nan 8.230 nan 0.000 0.477 62 L N 3.057 124.112 121.223 -0.281 0.000 2.365 62 L HA 0.564 4.903 4.340 -0.000 0.000 0.273 62 L C -1.161 175.505 176.870 -0.341 0.000 1.000 62 L CA -0.396 54.383 54.840 -0.101 0.000 0.819 62 L CB 1.573 43.647 42.059 0.024 0.000 1.284 62 L HN 0.329 nan 8.230 nan 0.000 0.418 63 F N 1.372 121.365 119.950 0.072 0.000 2.585 63 F HA 0.436 4.963 4.527 -0.000 0.000 0.319 63 F C 0.070 175.627 175.800 -0.404 0.000 1.165 63 F CA -0.568 57.355 58.000 -0.129 0.000 0.949 63 F CB 1.867 40.756 39.000 -0.185 0.000 1.218 63 F HN 0.352 nan 8.300 nan 0.000 0.453 64 R N 2.588 122.825 120.500 -0.437 0.000 2.340 64 R HA 0.809 5.148 4.340 -0.000 0.000 0.300 64 R C -1.136 174.982 176.300 -0.304 0.000 1.069 64 R CA -0.147 55.516 56.100 -0.727 0.000 0.984 64 R CB 0.719 30.657 30.300 -0.604 0.000 1.003 64 R HN 0.826 nan 8.270 nan 0.000 0.459 65 A N 3.993 126.655 122.820 -0.264 0.000 2.547 65 A HA 0.158 4.478 4.320 -0.000 0.000 0.298 65 A C -1.755 175.773 177.584 -0.095 0.000 1.062 65 A CA -0.870 51.090 52.037 -0.128 0.000 0.748 65 A CB 1.415 20.367 19.000 -0.080 0.000 1.288 65 A HN 0.754 nan 8.150 nan 0.000 0.396 66 D N 2.477 122.840 120.400 -0.061 0.000 2.295 66 D HA 0.282 4.921 4.640 -0.000 0.000 0.248 66 D C 1.436 177.731 176.300 -0.009 0.000 1.154 66 D CA 0.293 54.268 54.000 -0.042 0.000 0.857 66 D CB 1.810 42.587 40.800 -0.038 0.000 1.117 66 D HN 0.780 nan 8.370 nan 0.000 0.468 67 V N 2.051 121.967 119.914 0.002 0.000 3.305 67 V HA -0.095 4.025 4.120 -0.000 0.000 0.269 67 V C 1.756 177.895 176.094 0.074 0.000 1.157 67 V CA 1.712 64.037 62.300 0.043 0.000 1.157 67 V CB -1.210 30.643 31.823 0.051 0.000 0.772 67 V HN 0.662 nan 8.190 nan 0.000 0.498 68 T N -3.102 111.485 114.554 0.056 0.000 3.088 68 T HA 0.091 4.441 4.350 -0.000 0.000 0.259 68 T C 0.853 175.594 174.700 0.069 0.000 1.122 68 T CA 0.232 62.378 62.100 0.076 0.000 1.095 68 T CB -0.191 68.708 68.868 0.051 0.000 0.930 68 T HN 0.518 nan 8.240 nan 0.000 0.508 69 Q N 1.771 121.601 119.800 0.051 0.000 2.400 69 Q HA 0.302 4.642 4.340 -0.000 0.000 0.255 69 Q C -0.083 175.947 176.000 0.051 0.000 1.008 69 Q CA -0.391 55.436 55.803 0.041 0.000 0.841 69 Q CB 1.614 30.363 28.738 0.019 0.000 1.220 69 Q HN 0.302 nan 8.270 nan 0.000 0.474 70 D N 1.737 122.173 120.400 0.060 0.000 2.149 70 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 70 D C 1.021 177.348 176.300 0.046 0.000 0.990 70 D CA 1.336 55.374 54.000 0.063 0.000 0.839 70 D CB 0.564 41.403 40.800 0.064 0.000 0.948 70 D HN 0.577 nan 8.370 nan 0.000 0.460 71 E N 0.573 120.793 120.200 0.034 0.000 2.110 71 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 71 E C 1.979 178.594 176.600 0.026 0.000 0.988 71 E CA 0.695 57.110 56.400 0.026 0.000 0.804 71 E CB 0.022 29.732 29.700 0.018 0.000 0.745 71 E HN 0.417 nan 8.360 nan 0.000 0.458 72 E N 0.432 120.645 120.200 0.022 0.000 2.107 72 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 72 E C 2.180 178.796 176.600 0.026 0.000 0.982 72 E CA 0.546 56.952 56.400 0.010 0.000 0.809 72 E CB 0.044 29.740 29.700 -0.007 0.000 0.756 72 E HN 0.255 nan 8.360 nan 0.000 0.459 73 L N 1.188 122.447 121.223 0.061 0.000 2.072 73 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 73 L C 1.956 178.937 176.870 0.185 0.000 1.079 73 L CA 0.803 55.724 54.840 0.135 0.000 0.752 73 L CB -0.316 41.828 42.059 0.142 0.000 0.906 73 L HN 0.050 nan 8.230 nan 0.000 0.436 74 D N 0.458 120.919 120.400 0.101 0.000 2.123 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 74 D C 2.194 178.538 176.300 0.074 0.000 0.992 74 D CA 1.610 55.660 54.000 0.083 0.000 0.833 74 D CB -0.049 40.775 40.800 0.040 0.000 0.954 74 D HN 0.338 nan 8.370 nan 0.000 0.455 75 A N 1.507 124.352 122.820 0.041 0.000 1.877 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 75 A C 2.110 179.678 177.584 -0.026 0.000 1.186 75 A CA 0.906 52.952 52.037 0.015 0.000 0.620 75 A CB -0.743 18.264 19.000 0.010 0.000 0.822 75 A HN 0.246 nan 8.150 nan 0.000 0.443 76 L N -0.943 120.242 121.223 -0.064 0.000 1.990 76 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 76 L C 2.206 178.793 176.870 -0.471 0.000 1.072 76 L CA 2.317 56.996 54.840 -0.268 0.000 0.755 76 L CB -1.569 40.320 42.059 -0.284 0.000 0.889 76 L HN 0.391 nan 8.230 nan 0.000 0.432 77 F N 0.333 120.157 119.950 -0.211 0.000 2.293 77 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 77 F C 2.537 178.232 175.800 -0.176 0.000 1.086 77 F CA 1.091 58.970 58.000 -0.202 0.000 1.375 77 F CB -0.667 38.258 39.000 -0.124 0.000 1.045 77 F HN 0.226 nan 8.300 nan 0.000 0.516 78 A N -0.030 122.791 122.820 0.003 0.000 1.929 78 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 78 A C 2.552 180.093 177.584 -0.073 0.000 1.176 78 A CA 1.559 53.587 52.037 -0.016 0.000 0.628 78 A CB -1.453 17.550 19.000 0.006 0.000 0.816 78 A HN 0.370 nan 8.150 nan 0.000 0.444 79 G N -0.690 108.025 108.800 -0.141 0.000 2.422 79 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 79 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 79 G C 1.457 176.151 174.900 -0.342 0.000 1.140 79 G CA 1.133 46.172 45.100 -0.101 0.000 0.775 79 G HN 0.286 nan 8.290 nan 0.000 0.545 80 V N 0.749 120.248 119.914 -0.693 0.000 2.307 80 V HA -0.122 3.997 4.120 -0.000 0.000 0.245 80 V C 2.670 178.595 176.094 -0.280 0.000 1.045 80 V CA 2.185 64.066 62.300 -0.697 0.000 1.024 80 V CB -0.319 31.078 31.823 -0.711 0.000 0.651 80 V HN 0.421 nan 8.190 nan 0.000 0.449 81 K N 0.136 120.457 120.400 -0.131 0.000 2.057 81 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 81 K C 2.174 178.774 176.600 0.001 0.000 1.049 81 K CA 2.039 58.317 56.287 -0.014 0.000 0.931 81 K CB -0.063 32.443 32.500 0.010 0.000 0.714 81 K HN 0.445 nan 8.250 nan 0.000 0.440 82 E N 0.535 120.723 120.200 -0.020 0.000 2.051 82 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 82 E C 1.648 178.263 176.600 0.025 0.000 0.991 82 E CA 1.629 58.035 56.400 0.010 0.000 0.799 82 E CB -0.249 29.459 29.700 0.014 0.000 0.748 82 E HN 0.385 nan 8.360 nan 0.000 0.449 83 A N -0.587 122.226 122.820 -0.011 0.000 1.898 83 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 83 A C 1.745 179.422 177.584 0.154 0.000 1.181 83 A CA 1.455 53.487 52.037 -0.009 0.000 0.620 83 A CB -0.459 18.450 19.000 -0.152 0.000 0.819 83 A HN 0.372 nan 8.150 nan 0.000 0.442 84 F N -2.061 117.902 119.950 0.022 0.000 2.727 84 F HA 0.352 4.879 4.527 -0.000 0.000 0.302 84 F C 2.053 177.847 175.800 -0.009 0.000 1.107 84 F CA -0.014 57.987 58.000 0.003 0.000 1.277 84 F CB -0.356 38.634 39.000 -0.016 0.000 1.079 84 F HN 0.395 nan 8.300 nan 0.000 0.594 85 G N 0.306 109.207 108.800 0.167 0.000 2.245 85 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.264 85 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.264 85 G C 0.689 175.631 174.900 0.069 0.000 0.985 85 G CA 0.346 45.499 45.100 0.088 0.000 0.625 85 G HN 0.995 nan 8.290 nan 0.000 0.536 86 G N -1.813 107.046 108.800 0.099 0.000 2.315 86 G HA2 0.594 4.554 3.960 -0.000 0.000 0.294 86 G HA3 0.594 4.554 3.960 -0.000 0.000 0.294 86 G C -2.089 172.854 174.900 0.071 0.000 1.300 86 G CA 0.102 45.236 45.100 0.057 0.000 0.843 86 G HN 1.384 nan 8.290 nan 0.000 0.527 87 L N -0.341 120.889 121.223 0.010 0.000 2.466 87 L HA 0.711 5.051 4.340 -0.000 0.000 0.258 87 L C -0.157 176.622 176.870 -0.151 0.000 0.973 87 L CA -0.577 54.249 54.840 -0.024 0.000 0.826 87 L CB 2.205 44.303 42.059 0.065 0.000 1.372 87 L HN 0.663 nan 8.230 nan 0.000 0.409 88 D N 1.402 121.604 120.400 -0.331 0.000 2.615 88 D HA 0.099 4.739 4.640 -0.000 0.000 0.259 88 D C -0.784 175.185 176.300 -0.552 0.000 0.999 88 D CA 1.134 54.758 54.000 -0.627 0.000 0.938 88 D CB 0.620 40.719 40.800 -1.167 0.000 1.121 88 D HN 0.299 nan 8.370 nan 0.000 0.487 89 Y N 0.323 120.627 120.300 0.006 0.000 2.462 89 Y HA 0.578 5.128 4.550 -0.000 0.000 0.346 89 Y C -0.359 175.569 175.900 0.047 0.000 0.976 89 Y CA -0.982 57.127 58.100 0.016 0.000 1.044 89 Y CB 2.005 40.464 38.460 -0.002 0.000 1.230 89 Y HN -0.228 nan 8.280 nan 0.000 0.455 90 L N 2.890 124.244 121.223 0.217 0.000 2.381 90 L HA 0.801 5.141 4.340 -0.000 0.000 0.274 90 L C -1.642 175.318 176.870 0.149 0.000 0.988 90 L CA -0.899 54.043 54.840 0.170 0.000 0.824 90 L CB 1.419 43.578 42.059 0.166 0.000 1.263 90 L HN 0.518 nan 8.230 nan 0.000 0.410 91 V N 4.160 124.155 119.914 0.134 0.000 2.357 91 V HA 0.311 4.430 4.120 -0.000 0.000 0.284 91 V C -0.358 175.819 176.094 0.139 0.000 1.018 91 V CA -0.559 61.811 62.300 0.116 0.000 0.841 91 V CB 1.141 33.010 31.823 0.077 0.000 0.991 91 V HN 0.642 nan 8.190 nan 0.000 0.437 92 H N 5.295 124.396 119.070 0.052 0.000 2.661 92 H HA 0.581 5.137 4.556 -0.000 0.000 0.290 92 H C -0.073 175.284 175.328 0.049 0.000 1.082 92 H CA -0.272 55.806 56.048 0.050 0.000 1.234 92 H CB 1.574 31.361 29.762 0.041 0.000 1.387 92 H HN 0.677 nan 8.280 nan 0.000 0.476 93 A N 7.410 130.148 122.820 -0.136 0.000 2.793 93 A HA 0.289 4.608 4.320 -0.000 0.000 0.301 93 A C 0.050 177.543 177.584 -0.152 0.000 1.172 93 A CA -0.461 51.529 52.037 -0.078 0.000 0.973 93 A CB -0.368 18.635 19.000 0.004 0.000 1.164 93 A HN 0.595 nan 8.150 nan 0.000 0.542 94 I N 1.428 121.766 120.570 -0.387 0.000 2.304 94 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 94 I C 0.313 176.381 176.117 -0.083 0.000 1.018 94 I CA -0.139 61.010 61.300 -0.252 0.000 1.260 94 I CB 1.575 39.369 38.000 -0.343 0.000 1.390 94 I HN 0.306 nan 8.210 nan 0.000 0.475 95 A N 7.137 129.970 122.820 0.022 0.000 2.427 95 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 95 A C -1.411 176.268 177.584 0.157 0.000 1.036 95 A CA -0.384 51.698 52.037 0.075 0.000 0.701 95 A CB 1.368 20.403 19.000 0.058 0.000 1.250 95 A HN 0.579 nan 8.150 nan 0.000 0.412 96 F N 1.659 121.585 119.950 -0.039 0.000 2.635 96 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 96 F C -0.691 175.072 175.800 -0.062 0.000 1.119 96 F CA 0.024 57.998 58.000 -0.043 0.000 1.000 96 F CB 1.538 40.524 39.000 -0.024 0.000 1.278 96 F HN 1.096 nan 8.300 nan 0.000 0.446 97 A N 5.542 127.728 122.820 -1.057 0.000 2.475 97 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 97 A C -3.085 173.735 177.584 -1.273 0.000 1.059 97 A CA -1.931 49.482 52.037 -1.041 0.000 0.710 97 A CB 1.533 20.233 19.000 -0.501 0.000 1.288 97 A HN 0.451 nan 8.150 nan 0.000 0.408 98 P HA 0.152 nan 4.420 nan 0.000 0.266 98 P C 0.884 178.059 177.300 -0.208 0.000 1.195 98 P CA -0.135 62.763 63.100 -0.337 0.000 0.768 98 P CB 0.579 32.238 31.700 -0.069 0.000 0.838 99 R N 2.579 123.025 120.500 -0.090 0.000 2.119 99 R HA -0.279 4.061 4.340 -0.000 0.000 0.246 99 R C 1.858 178.135 176.300 -0.038 0.000 1.146 99 R CA 2.103 58.173 56.100 -0.050 0.000 0.962 99 R CB -0.313 29.989 30.300 0.004 0.000 0.863 99 R HN 0.474 nan 8.270 nan 0.000 0.442 100 E N -0.131 120.057 120.200 -0.021 0.000 2.110 100 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 100 E C 1.664 178.256 176.600 -0.013 0.000 0.988 100 E CA 1.556 57.952 56.400 -0.008 0.000 0.804 100 E CB -0.188 29.515 29.700 0.006 0.000 0.745 100 E HN 0.463 nan 8.360 nan 0.000 0.458 101 A N 0.144 122.944 122.820 -0.032 0.000 2.015 101 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 101 A C 1.968 179.540 177.584 -0.020 0.000 1.163 101 A CA 1.450 53.475 52.037 -0.019 0.000 0.646 101 A CB -0.286 18.689 19.000 -0.042 0.000 0.806 101 A HN 0.290 nan 8.150 nan 0.000 0.448 102 M N -0.029 119.538 119.600 -0.056 0.000 2.510 102 M HA 0.155 4.635 4.480 -0.000 0.000 0.256 102 M C -0.009 176.286 176.300 -0.009 0.000 1.132 102 M CA 0.368 55.638 55.300 -0.050 0.000 1.105 102 M CB -0.706 31.836 32.600 -0.096 0.000 1.375 102 M HN 0.354 nan 8.290 nan 0.000 0.477 103 E N 0.660 120.858 120.200 -0.003 0.000 2.259 103 E HA 0.462 4.811 4.350 -0.000 0.000 0.281 103 E C 0.757 177.370 176.600 0.022 0.000 1.027 103 E CA 0.087 56.494 56.400 0.011 0.000 0.838 103 E CB 0.843 30.547 29.700 0.008 0.000 1.066 103 E HN 0.376 nan 8.360 nan 0.000 0.401 104 G N 3.101 111.919 108.800 0.031 0.000 2.542 104 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 104 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 104 G C -0.553 174.381 174.900 0.057 0.000 1.286 104 G CA -0.683 44.439 45.100 0.037 0.000 0.904 104 G HN 0.532 nan 8.290 nan 0.000 0.577 105 R N -0.912 119.623 120.500 0.059 0.000 2.598 105 R HA 0.513 4.853 4.340 -0.000 0.000 0.279 105 R C 0.896 177.269 176.300 0.123 0.000 0.984 105 R CA -0.373 55.781 56.100 0.090 0.000 0.999 105 R CB 1.087 31.427 30.300 0.067 0.000 1.114 105 R HN 0.585 nan 8.270 nan 0.000 0.493 106 Y N 1.929 122.258 120.300 0.049 0.000 2.207 106 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 106 Y C 1.778 177.719 175.900 0.069 0.000 1.156 106 Y CA 1.537 59.679 58.100 0.069 0.000 1.182 106 Y CB -0.062 38.447 38.460 0.082 0.000 0.979 106 Y HN 0.650 nan 8.280 nan 0.000 0.521 107 I N -0.171 120.377 120.570 -0.038 0.000 2.756 107 I HA -0.221 3.949 4.170 -0.000 0.000 0.262 107 I C 0.813 176.845 176.117 -0.142 0.000 1.225 107 I CA 1.496 62.714 61.300 -0.136 0.000 1.472 107 I CB -0.212 37.775 38.000 -0.021 0.000 1.094 107 I HN 0.140 nan 8.210 nan 0.000 0.454 108 D N 0.722 121.072 120.400 -0.083 0.000 2.328 108 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 108 D C 0.352 176.614 176.300 -0.064 0.000 1.072 108 D CA 0.247 54.211 54.000 -0.060 0.000 0.850 108 D CB 0.047 40.836 40.800 -0.019 0.000 0.922 108 D HN 0.226 nan 8.370 nan 0.000 0.516 109 T N 1.644 116.135 114.554 -0.105 0.000 2.853 109 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 109 T C 0.849 175.524 174.700 -0.041 0.000 0.978 109 T CA -0.236 61.841 62.100 -0.039 0.000 1.152 109 T CB 1.030 69.915 68.868 0.028 0.000 0.914 109 T HN -0.031 nan 8.240 nan 0.000 0.539 110 R N 1.948 122.449 120.500 0.003 0.000 2.539 110 R HA 0.242 4.582 4.340 -0.000 0.000 0.275 110 R C 1.831 178.150 176.300 0.031 0.000 1.077 110 R CA -0.724 55.375 56.100 -0.002 0.000 1.097 110 R CB 0.796 31.102 30.300 0.010 0.000 1.018 110 R HN 0.636 nan 8.270 nan 0.000 0.483 111 R N 1.737 122.232 120.500 -0.009 0.000 2.112 111 R HA -0.295 4.044 4.340 -0.000 0.000 0.242 111 R C 1.377 177.739 176.300 0.104 0.000 1.137 111 R CA 2.211 58.312 56.100 0.002 0.000 0.944 111 R CB 0.045 30.323 30.300 -0.037 0.000 0.857 111 R HN 0.570 nan 8.270 nan 0.000 0.435 112 Q N 0.291 120.139 119.800 0.080 0.000 2.123 112 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 112 Q C 1.733 177.808 176.000 0.126 0.000 0.966 112 Q CA 1.640 57.500 55.803 0.096 0.000 0.845 112 Q CB -0.045 28.732 28.738 0.065 0.000 0.907 112 Q HN 0.408 nan 8.270 nan 0.000 0.439 113 D N -0.641 119.829 120.400 0.117 0.000 2.097 113 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 113 D C 1.402 177.790 176.300 0.146 0.000 0.989 113 D CA 0.832 54.895 54.000 0.105 0.000 0.827 113 D CB -0.463 40.377 40.800 0.068 0.000 0.966 113 D HN 0.326 nan 8.370 nan 0.000 0.456 114 W N 1.289 122.584 121.300 -0.008 0.000 2.335 114 W HA -0.142 4.518 4.660 -0.000 0.000 0.311 114 W C 2.168 178.703 176.519 0.027 0.000 1.213 114 W CA 1.220 58.570 57.345 0.007 0.000 1.274 114 W CB -0.337 29.118 29.460 -0.008 0.000 1.148 114 W HN -0.073 nan 8.180 nan 0.000 0.498 115 L N -0.170 121.306 121.223 0.422 0.000 2.156 115 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 115 L C 2.373 179.317 176.870 0.123 0.000 1.095 115 L CA 0.716 55.736 54.840 0.299 0.000 0.770 115 L CB -1.002 41.214 42.059 0.262 0.000 0.914 115 L HN 0.108 nan 8.230 nan 0.000 0.439 116 L N 0.150 121.447 121.223 0.123 0.000 2.017 116 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 116 L C 2.668 179.606 176.870 0.113 0.000 1.073 116 L CA 2.006 56.924 54.840 0.130 0.000 0.745 116 L CB -0.735 41.431 42.059 0.178 0.000 0.894 116 L HN 0.141 nan 8.230 nan 0.000 0.432 117 A N -0.377 122.453 122.820 0.017 0.000 1.892 117 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 117 A C 2.206 179.735 177.584 -0.092 0.000 1.188 117 A CA 2.093 54.083 52.037 -0.080 0.000 0.631 117 A CB -0.999 17.867 19.000 -0.224 0.000 0.822 117 A HN 0.453 nan 8.150 nan 0.000 0.447 118 L N -0.548 120.559 121.223 -0.193 0.000 2.141 118 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 118 L C 2.453 179.326 176.870 0.005 0.000 1.094 118 L CA 2.115 56.846 54.840 -0.182 0.000 0.763 118 L CB -1.205 40.634 42.059 -0.367 0.000 0.908 118 L HN 0.661 nan 8.230 nan 0.000 0.437 119 E N -0.335 119.901 120.200 0.059 0.000 2.047 119 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 119 E C 2.185 178.897 176.600 0.187 0.000 0.987 119 E CA 1.202 57.690 56.400 0.145 0.000 0.799 119 E CB 0.312 30.081 29.700 0.115 0.000 0.752 119 E HN 0.236 nan 8.360 nan 0.000 0.449 120 V N 0.157 120.164 119.914 0.155 0.000 2.488 120 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 120 V C 2.146 178.334 176.094 0.158 0.000 1.046 120 V CA 1.633 64.028 62.300 0.159 0.000 1.053 120 V CB 0.120 32.060 31.823 0.195 0.000 0.679 120 V HN 0.179 nan 8.190 nan 0.000 0.458 121 S N -0.521 115.259 115.700 0.134 0.000 2.458 121 S HA 0.241 4.711 4.470 -0.000 0.000 0.223 121 S C 1.806 176.501 174.600 0.159 0.000 1.019 121 S CA 1.009 59.287 58.200 0.131 0.000 0.937 121 S CB 0.357 63.589 63.200 0.052 0.000 0.788 121 S HN 0.617 nan 8.310 nan 0.000 0.511 122 A N -0.368 122.517 122.820 0.109 0.000 1.971 122 A HA 0.321 4.641 4.320 -0.000 0.000 0.200 122 A C 1.636 179.259 177.584 0.065 0.000 1.658 122 A CA -0.009 52.068 52.037 0.066 0.000 0.962 122 A CB -0.908 18.110 19.000 0.030 0.000 1.053 122 A HN 0.385 nan 8.150 nan 0.000 0.533 123 Y N 2.716 123.028 120.300 0.020 0.000 2.274 123 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 123 Y C 2.677 178.601 175.900 0.039 0.000 1.145 123 Y CA 1.807 59.918 58.100 0.018 0.000 1.203 123 Y CB -0.249 38.224 38.460 0.022 0.000 0.984 123 Y HN 0.411 nan 8.280 nan 0.000 0.533 124 S N -0.048 115.647 115.700 -0.007 0.000 2.402 124 S HA -0.277 4.193 4.470 -0.000 0.000 0.233 124 S C 1.970 176.533 174.600 -0.063 0.000 1.030 124 S CA 1.480 59.682 58.200 0.004 0.000 1.003 124 S CB -1.190 62.134 63.200 0.207 0.000 0.813 124 S HN 0.494 nan 8.310 nan 0.000 0.477 125 L N 1.886 123.002 121.223 -0.178 0.000 2.017 125 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 125 L C 2.470 179.182 176.870 -0.264 0.000 1.073 125 L CA 1.487 56.118 54.840 -0.348 0.000 0.745 125 L CB -0.730 41.011 42.059 -0.530 0.000 0.894 125 L HN 0.235 nan 8.230 nan 0.000 0.432 126 V N 0.165 119.876 119.914 -0.338 0.000 2.343 126 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 126 V C 2.816 178.668 176.094 -0.404 0.000 1.051 126 V CA 1.633 63.727 62.300 -0.344 0.000 1.036 126 V CB -1.524 30.089 31.823 -0.350 0.000 0.654 126 V HN 0.609 nan 8.190 nan 0.000 0.451 127 A N 0.671 123.120 122.820 -0.619 0.000 1.877 127 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 127 A C 2.398 179.847 177.584 -0.225 0.000 1.186 127 A CA 2.359 54.156 52.037 -0.400 0.000 0.620 127 A CB -0.793 18.005 19.000 -0.337 0.000 0.822 127 A HN 0.684 nan 8.150 nan 0.000 0.443 128 V N -2.879 116.951 119.914 -0.139 0.000 2.719 128 V HA 0.125 4.244 4.120 -0.000 0.000 0.252 128 V C 2.397 178.378 176.094 -0.187 0.000 1.065 128 V CA 1.600 63.858 62.300 -0.070 0.000 1.086 128 V CB -1.106 30.832 31.823 0.193 0.000 0.700 128 V HN 0.497 nan 8.190 nan 0.000 0.467 129 A N 0.666 123.392 122.820 -0.156 0.000 1.897 129 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 129 A C 2.494 179.970 177.584 -0.180 0.000 1.181 129 A CA 1.680 53.637 52.037 -0.134 0.000 0.620 129 A CB -0.639 18.298 19.000 -0.105 0.000 0.821 129 A HN 0.546 nan 8.150 nan 0.000 0.443 130 R N -0.405 119.975 120.500 -0.201 0.000 2.081 130 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 130 R C 2.311 178.454 176.300 -0.261 0.000 1.131 130 R CA 1.573 57.563 56.100 -0.184 0.000 0.960 130 R CB -0.180 30.033 30.300 -0.145 0.000 0.856 130 R HN 0.508 nan 8.270 nan 0.000 0.436 131 R N -0.571 119.663 120.500 -0.442 0.000 2.119 131 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 131 R C 2.213 178.077 176.300 -0.725 0.000 1.088 131 R CA 0.986 56.677 56.100 -0.682 0.000 0.984 131 R CB -0.089 29.525 30.300 -1.143 0.000 0.884 131 R HN 0.205 nan 8.270 nan 0.000 0.447 132 A N 1.189 123.640 122.820 -0.615 0.000 1.968 132 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 132 A C 1.978 179.499 177.584 -0.105 0.000 1.169 132 A CA 1.152 53.071 52.037 -0.197 0.000 0.638 132 A CB -0.342 18.653 19.000 -0.008 0.000 0.812 132 A HN 0.378 nan 8.150 nan 0.000 0.446 133 E N 0.115 120.238 120.200 -0.130 0.000 2.086 133 E HA -0.211 4.138 4.350 -0.000 0.000 0.205 133 E C -0.671 175.892 176.600 -0.061 0.000 1.027 133 E CA 1.903 58.254 56.400 -0.082 0.000 0.830 133 E CB -0.628 29.020 29.700 -0.086 0.000 0.751 133 E HN 0.492 nan 8.360 nan 0.000 0.456 134 P HA -0.095 nan 4.420 nan 0.000 0.223 134 P C 1.146 178.432 177.300 -0.023 0.000 1.151 134 P CA 0.805 63.879 63.100 -0.043 0.000 0.787 134 P CB 0.076 31.749 31.700 -0.045 0.000 0.788 135 L N -1.315 119.901 121.223 -0.011 0.000 2.209 135 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 135 L C 1.455 178.326 176.870 0.001 0.000 1.094 135 L CA 0.606 55.456 54.840 0.016 0.000 0.790 135 L CB -1.327 40.774 42.059 0.070 0.000 0.932 135 L HN -0.092 nan 8.230 nan 0.000 0.447 136 L N 0.631 121.848 121.223 -0.010 0.000 2.455 136 L HA 0.086 4.425 4.340 -0.000 0.000 0.272 136 L C 0.432 177.279 176.870 -0.039 0.000 1.174 136 L CA 0.109 54.934 54.840 -0.026 0.000 0.869 136 L CB 0.316 42.364 42.059 -0.018 0.000 1.130 136 L HN 0.134 nan 8.230 nan 0.000 0.474 137 R N 1.925 122.390 120.500 -0.059 0.000 2.532 137 R HA 0.236 4.575 4.340 -0.000 0.000 0.272 137 R C -0.078 176.193 176.300 -0.049 0.000 1.032 137 R CA -0.882 55.184 56.100 -0.057 0.000 1.089 137 R CB 0.712 30.966 30.300 -0.075 0.000 1.098 137 R HN 0.447 nan 8.270 nan 0.000 0.526 138 E N 0.873 121.050 120.200 -0.037 0.000 2.442 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 138 E C 0.630 177.217 176.600 -0.022 0.000 1.004 138 E CA 1.415 57.799 56.400 -0.027 0.000 0.928 138 E CB 0.750 30.436 29.700 -0.024 0.000 0.937 138 E HN 0.768 nan 8.360 nan 0.000 0.446 139 G N 2.916 111.712 108.800 -0.007 0.000 2.199 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 139 G C 0.605 175.536 174.900 0.052 0.000 0.982 139 G CA 0.338 45.447 45.100 0.014 0.000 0.632 139 G HN 0.846 nan 8.290 nan 0.000 0.529 140 G N -0.300 108.512 108.800 0.019 0.000 2.599 140 G HA2 0.721 4.681 3.960 -0.000 0.000 0.264 140 G HA3 0.721 4.681 3.960 -0.000 0.000 0.264 140 G C 0.355 175.318 174.900 0.105 0.000 1.200 140 G CA 0.263 45.386 45.100 0.039 0.000 0.896 140 G HN 1.503 nan 8.290 nan 0.000 0.536 141 G N -1.343 107.569 108.800 0.187 0.000 2.646 141 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 141 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 141 G C -1.393 173.587 174.900 0.133 0.000 1.445 141 G CA -0.812 44.367 45.100 0.132 0.000 0.814 141 G HN 0.662 nan 8.290 nan 0.000 0.495 142 I N 0.506 121.121 120.570 0.074 0.000 2.465 142 I HA 0.574 4.743 4.170 -0.000 0.000 0.291 142 I C -0.651 175.493 176.117 0.046 0.000 1.014 142 I CA -1.205 60.137 61.300 0.069 0.000 1.093 142 I CB 1.960 39.986 38.000 0.044 0.000 1.267 142 I HN 0.320 nan 8.210 nan 0.000 0.431 143 V N 5.115 125.064 119.914 0.057 0.000 2.680 143 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 143 V C -0.530 175.614 176.094 0.083 0.000 1.052 143 V CA 0.011 62.338 62.300 0.046 0.000 0.908 143 V CB 2.399 34.236 31.823 0.023 0.000 1.001 143 V HN 0.875 nan 8.190 nan 0.000 0.431 144 T N 5.760 120.359 114.554 0.076 0.000 2.901 144 T HA 0.635 4.985 4.350 -0.000 0.000 0.293 144 T C -1.616 173.144 174.700 0.100 0.000 1.084 144 T CA -0.633 61.548 62.100 0.135 0.000 1.008 144 T CB 1.391 70.322 68.868 0.105 0.000 1.170 144 T HN 0.499 nan 8.240 nan 0.000 0.509 145 L N 2.680 123.981 121.223 0.130 0.000 2.325 145 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 145 L C 0.640 177.567 176.870 0.095 0.000 1.023 145 L CA -0.401 54.492 54.840 0.087 0.000 0.811 145 L CB 1.299 43.407 42.059 0.082 0.000 1.249 145 L HN 0.831 nan 8.230 nan 0.000 0.431 146 T N 1.514 116.105 114.554 0.062 0.000 2.669 146 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 146 T C -1.910 172.876 174.700 0.143 0.000 1.019 146 T CA -0.269 61.884 62.100 0.089 0.000 1.039 146 T CB 1.705 70.588 68.868 0.025 0.000 1.374 146 T HN 0.399 nan 8.240 nan 0.000 0.523 147 Y N 0.466 120.750 120.300 -0.026 0.000 2.552 147 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 147 Y C 0.406 176.319 175.900 0.021 0.000 1.094 147 Y CA -1.681 56.399 58.100 -0.034 0.000 1.028 147 Y CB 1.074 39.466 38.460 -0.113 0.000 1.321 147 Y HN 0.761 nan 8.280 nan 0.000 0.456 148 Y N 2.946 122.821 120.300 -0.708 0.000 2.403 148 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 148 Y C 1.668 177.361 175.900 -0.346 0.000 1.143 148 Y CA 1.516 59.395 58.100 -0.369 0.000 1.257 148 Y CB -0.393 37.968 38.460 -0.164 0.000 0.984 148 Y HN 0.585 nan 8.280 nan 0.000 0.550 149 A N 1.101 123.360 122.820 -0.934 0.000 2.139 149 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 149 A C 2.426 179.903 177.584 -0.178 0.000 1.159 149 A CA 1.882 53.602 52.037 -0.528 0.000 0.662 149 A CB -1.225 17.616 19.000 -0.265 0.000 0.796 149 A HN 0.739 nan 8.150 nan 0.000 0.463 150 S N -0.573 115.078 115.700 -0.081 0.000 2.399 150 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 150 S C 1.760 176.346 174.600 -0.024 0.000 1.022 150 S CA 1.418 59.615 58.200 -0.006 0.000 0.983 150 S CB -0.230 62.992 63.200 0.036 0.000 0.803 150 S HN 0.764 nan 8.310 nan 0.000 0.480 151 E N 0.365 120.540 120.200 -0.041 0.000 2.340 151 E HA 0.203 4.553 4.350 -0.000 0.000 0.198 151 E C -0.498 176.067 176.600 -0.058 0.000 0.961 151 E CA 0.207 56.602 56.400 -0.008 0.000 0.905 151 E CB 0.422 30.165 29.700 0.071 0.000 0.884 151 E HN 0.167 nan 8.360 nan 0.000 0.491 152 K N 0.326 120.624 120.400 -0.170 0.000 2.468 152 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 152 K C -1.391 175.042 176.600 -0.277 0.000 0.932 152 K CA -0.750 55.417 56.287 -0.200 0.000 0.794 152 K CB 2.336 34.711 32.500 -0.209 0.000 1.241 152 K HN -0.151 nan 8.250 nan 0.000 0.428 153 V N 3.519 123.344 119.914 -0.148 0.000 2.421 153 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 153 V C -0.305 175.731 176.094 -0.097 0.000 1.031 153 V CA -0.524 61.713 62.300 -0.105 0.000 1.032 153 V CB 0.665 32.465 31.823 -0.038 0.000 1.009 153 V HN 0.374 nan 8.190 nan 0.000 0.477 154 V N 8.422 128.281 119.914 -0.093 0.000 2.313 154 V HA 0.315 4.434 4.120 -0.000 0.000 0.278 154 V C -2.067 174.082 176.094 0.092 0.000 1.017 154 V CA -1.844 60.456 62.300 -0.001 0.000 0.823 154 V CB 1.370 33.179 31.823 -0.023 0.000 1.010 154 V HN 0.734 nan 8.190 nan 0.000 0.443 155 P HA 0.145 nan 4.420 nan 0.000 0.266 155 P C 0.525 177.902 177.300 0.129 0.000 1.193 155 P CA 0.052 63.212 63.100 0.100 0.000 0.770 155 P CB 0.259 32.010 31.700 0.084 0.000 0.836 156 K N -0.680 119.793 120.400 0.121 0.000 3.584 156 K HA -0.303 4.017 4.320 -0.000 0.000 0.300 156 K C 1.031 177.722 176.600 0.152 0.000 1.285 156 K CA 1.054 57.411 56.287 0.117 0.000 1.008 156 K CB -1.945 30.615 32.500 0.100 0.000 1.271 156 K HN 0.408 nan 8.250 nan 0.000 0.447 157 Y N 1.624 121.947 120.300 0.038 0.000 2.337 157 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 157 Y C 1.253 177.157 175.900 0.007 0.000 1.123 157 Y CA 1.620 59.737 58.100 0.027 0.000 1.201 157 Y CB 0.180 38.684 38.460 0.073 0.000 1.011 157 Y HN 0.221 nan 8.280 nan 0.000 0.545 158 N N -0.994 117.743 118.700 0.062 0.000 1.188 158 N HA -0.346 4.394 4.740 -0.000 0.000 0.128 158 N C 1.158 176.638 175.510 -0.050 0.000 0.759 158 N CA 1.842 54.924 53.050 0.053 0.000 0.905 158 N CB -1.537 37.021 38.487 0.119 0.000 1.156 158 N HN 0.230 nan 8.380 nan 0.000 0.553 159 V N 1.057 121.008 119.914 0.062 0.000 2.720 159 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 159 V C 2.301 178.261 176.094 -0.223 0.000 1.082 159 V CA 1.958 64.253 62.300 -0.009 0.000 1.101 159 V CB -0.393 31.413 31.823 -0.027 0.000 0.693 159 V HN 0.399 nan 8.190 nan 0.000 0.479 160 M N 0.047 119.435 119.600 -0.353 0.000 2.149 160 M HA -0.134 4.345 4.480 -0.000 0.000 0.261 160 M C 2.424 178.614 176.300 -0.183 0.000 1.064 160 M CA 2.102 57.121 55.300 -0.469 0.000 1.102 160 M CB -1.739 30.235 32.600 -1.044 0.000 1.369 160 M HN 0.499 nan 8.290 nan 0.000 0.408 161 A N 0.195 123.007 122.820 -0.014 0.000 1.917 161 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 161 A C 2.144 179.734 177.584 0.010 0.000 1.182 161 A CA 1.732 53.881 52.037 0.187 0.000 0.633 161 A CB -0.749 18.321 19.000 0.118 0.000 0.819 161 A HN 0.386 nan 8.150 nan 0.000 0.448 162 I N -0.174 120.334 120.570 -0.104 0.000 2.286 162 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 162 I C 2.851 178.909 176.117 -0.098 0.000 1.104 162 I CA 1.131 62.375 61.300 -0.095 0.000 1.397 162 I CB -0.578 37.379 38.000 -0.073 0.000 1.072 162 I HN 0.295 nan 8.210 nan 0.000 0.417 163 A N 0.258 122.987 122.820 -0.151 0.000 1.908 163 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 163 A C 2.263 179.837 177.584 -0.018 0.000 1.181 163 A CA 1.541 53.507 52.037 -0.119 0.000 0.627 163 A CB -0.427 18.494 19.000 -0.132 0.000 0.818 163 A HN 0.182 nan 8.150 nan 0.000 0.445 164 K N 0.067 120.489 120.400 0.036 0.000 2.097 164 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 164 K C 2.173 178.805 176.600 0.054 0.000 1.049 164 K CA 1.351 57.688 56.287 0.083 0.000 0.933 164 K CB -0.963 31.638 32.500 0.169 0.000 0.717 164 K HN 0.477 nan 8.250 nan 0.000 0.442 165 A N 1.293 124.136 122.820 0.037 0.000 1.933 165 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 165 A C 2.408 180.014 177.584 0.037 0.000 1.175 165 A CA 1.990 54.050 52.037 0.037 0.000 0.628 165 A CB -0.572 18.448 19.000 0.032 0.000 0.814 165 A HN 0.283 nan 8.150 nan 0.000 0.444 166 A N -0.574 122.259 122.820 0.021 0.000 1.902 166 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 166 A C 2.122 179.718 177.584 0.021 0.000 1.181 166 A CA 1.677 53.726 52.037 0.020 0.000 0.623 166 A CB -0.606 18.392 19.000 -0.004 0.000 0.818 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 L N 0.170 121.404 121.223 0.019 0.000 2.017 167 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 167 L C 2.270 179.150 176.870 0.016 0.000 1.073 167 L CA 2.442 57.286 54.840 0.008 0.000 0.745 167 L CB -0.586 41.488 42.059 0.025 0.000 0.894 167 L HN 0.533 nan 8.230 nan 0.000 0.432 168 E N -0.742 119.479 120.200 0.035 0.000 2.106 168 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 168 E C 2.161 178.802 176.600 0.068 0.000 0.984 168 E CA 1.002 57.429 56.400 0.045 0.000 0.806 168 E CB -0.316 29.413 29.700 0.049 0.000 0.750 168 E HN 0.630 nan 8.360 nan 0.000 0.458 169 A N 1.040 123.908 122.820 0.079 0.000 1.933 169 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 169 A C 2.324 180.007 177.584 0.165 0.000 1.175 169 A CA 1.499 53.614 52.037 0.129 0.000 0.628 169 A CB -0.365 18.698 19.000 0.105 0.000 0.814 169 A HN 0.101 nan 8.150 nan 0.000 0.444 170 S N -0.390 115.362 115.700 0.087 0.000 2.368 170 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 170 S C 1.897 176.550 174.600 0.088 0.000 1.030 170 S CA 1.337 59.579 58.200 0.071 0.000 0.999 170 S CB -0.521 62.680 63.200 0.002 0.000 0.844 170 S HN 0.345 nan 8.310 nan 0.000 0.459 171 V N 2.190 122.136 119.914 0.053 0.000 2.282 171 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 171 V C 2.499 178.640 176.094 0.078 0.000 1.057 171 V CA 1.863 64.189 62.300 0.044 0.000 1.032 171 V CB -0.635 31.204 31.823 0.027 0.000 0.645 171 V HN 0.404 nan 8.190 nan 0.000 0.447 172 R N -1.628 118.937 120.500 0.109 0.000 2.066 172 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 172 R C 2.320 178.671 176.300 0.085 0.000 1.131 172 R CA 1.884 58.034 56.100 0.083 0.000 0.955 172 R CB -0.465 29.873 30.300 0.064 0.000 0.851 172 R HN 0.525 nan 8.270 nan 0.000 0.432 173 Y N 0.963 121.301 120.300 0.064 0.000 2.242 173 Y HA -0.144 4.405 4.550 -0.000 0.000 0.291 173 Y C 2.240 178.213 175.900 0.122 0.000 1.137 173 Y CA 1.074 59.237 58.100 0.105 0.000 1.181 173 Y CB -0.094 38.412 38.460 0.077 0.000 0.989 173 Y HN -0.010 nan 8.280 nan 0.000 0.527 174 L N -1.109 120.234 121.223 0.200 0.000 2.093 174 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 174 L C 2.668 179.575 176.870 0.062 0.000 1.085 174 L CA 0.911 55.810 54.840 0.098 0.000 0.755 174 L CB -0.796 41.288 42.059 0.043 0.000 0.904 174 L HN 0.225 nan 8.230 nan 0.000 0.435 175 A N -0.350 122.513 122.820 0.072 0.000 1.883 175 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 175 A C 2.206 179.826 177.584 0.059 0.000 1.186 175 A CA 1.781 53.848 52.037 0.051 0.000 0.624 175 A CB -0.907 18.123 19.000 0.051 0.000 0.822 175 A HN 0.478 nan 8.150 nan 0.000 0.444 176 Y N 0.925 121.202 120.300 -0.038 0.000 2.145 176 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 176 Y C 2.189 178.075 175.900 -0.023 0.000 1.145 176 Y CA 2.195 60.264 58.100 -0.052 0.000 1.148 176 Y CB -0.381 38.010 38.460 -0.115 0.000 0.981 176 Y HN 0.483 nan 8.280 nan 0.000 0.507 177 E N -0.197 119.873 120.200 -0.217 0.000 2.152 177 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 177 E C 2.023 178.514 176.600 -0.182 0.000 0.983 177 E CA 1.144 57.389 56.400 -0.259 0.000 0.818 177 E CB -0.123 29.547 29.700 -0.049 0.000 0.758 177 E HN 0.484 nan 8.360 nan 0.000 0.467 178 L N 0.106 121.265 121.223 -0.107 0.000 2.509 178 L HA 0.102 4.442 4.340 -0.000 0.000 0.222 178 L C 2.326 179.148 176.870 -0.081 0.000 1.123 178 L CA 0.139 54.932 54.840 -0.079 0.000 0.856 178 L CB -0.086 41.948 42.059 -0.042 0.000 0.985 178 L HN 0.173 nan 8.230 nan 0.000 0.456 179 G N 1.392 110.131 108.800 -0.101 0.000 2.440 179 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 179 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 179 G C -0.609 174.247 174.900 -0.074 0.000 1.154 179 G CA 0.563 45.619 45.100 -0.073 0.000 0.767 179 G HN 0.315 nan 8.290 nan 0.000 0.552 180 P HA -0.028 nan 4.420 nan 0.000 0.218 180 P C 1.697 178.961 177.300 -0.058 0.000 1.148 180 P CA 0.982 64.033 63.100 -0.081 0.000 0.822 180 P CB 0.040 31.678 31.700 -0.104 0.000 0.784 181 K N -1.522 118.842 120.400 -0.059 0.000 2.515 181 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 181 K C 1.170 177.749 176.600 -0.035 0.000 1.038 181 K CA 0.927 57.187 56.287 -0.045 0.000 0.967 181 K CB -0.670 31.803 32.500 -0.045 0.000 0.780 181 K HN 0.213 nan 8.250 nan 0.000 0.483 182 G N 1.281 110.062 108.800 -0.033 0.000 2.147 182 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 182 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 182 G C 0.001 174.891 174.900 -0.017 0.000 1.005 182 G CA 0.093 45.179 45.100 -0.023 0.000 0.713 182 G HN 0.126 nan 8.290 nan 0.000 0.515 183 V N 0.279 120.182 119.914 -0.019 0.000 2.547 183 V HA 0.710 4.830 4.120 -0.000 0.000 0.299 183 V C 0.703 176.793 176.094 -0.005 0.000 1.040 183 V CA -0.724 61.572 62.300 -0.008 0.000 0.913 183 V CB 1.679 33.494 31.823 -0.012 0.000 0.992 183 V HN 0.401 nan 8.190 nan 0.000 0.449 184 R N 2.289 122.792 120.500 0.006 0.000 2.711 184 R HA 0.849 5.189 4.340 -0.000 0.000 0.284 184 R C -1.691 174.615 176.300 0.010 0.000 0.968 184 R CA -0.745 55.357 56.100 0.003 0.000 0.924 184 R CB 2.381 32.675 30.300 -0.009 0.000 1.162 184 R HN 0.502 nan 8.270 nan 0.000 0.465 185 V N 2.511 122.431 119.914 0.010 0.000 2.577 185 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 185 V C -0.606 175.496 176.094 0.014 0.000 1.042 185 V CA -0.932 61.375 62.300 0.013 0.000 0.872 185 V CB 1.786 33.617 31.823 0.013 0.000 0.998 185 V HN 0.794 nan 8.190 nan 0.000 0.423 186 N N 1.835 120.542 118.700 0.013 0.000 2.610 186 N HA 0.839 5.579 4.740 -0.000 0.000 0.264 186 N C -0.892 174.628 175.510 0.016 0.000 1.348 186 N CA -0.455 52.605 53.050 0.016 0.000 0.819 186 N CB 2.837 41.333 38.487 0.015 0.000 1.521 186 N HN 0.804 nan 8.380 nan 0.000 0.497 187 A N 0.603 123.431 122.820 0.013 0.000 2.380 187 A HA 0.795 5.115 4.320 -0.000 0.000 0.315 187 A C -0.834 176.738 177.584 -0.020 0.000 1.101 187 A CA -0.554 51.484 52.037 0.001 0.000 0.771 187 A CB 0.897 19.893 19.000 -0.008 0.000 1.287 187 A HN 0.568 nan 8.150 nan 0.000 0.436 188 I N 1.233 121.787 120.570 -0.026 0.000 2.362 188 I HA 0.324 4.493 4.170 -0.000 0.000 0.289 188 I C 0.307 176.354 176.117 -0.117 0.000 0.994 188 I CA -0.271 60.996 61.300 -0.056 0.000 1.158 188 I CB 2.034 40.029 38.000 -0.007 0.000 1.315 188 I HN 0.508 nan 8.210 nan 0.000 0.451 189 S N 5.567 121.098 115.700 -0.282 0.000 2.423 189 S HA 0.708 5.178 4.470 -0.000 0.000 0.317 189 S C -0.186 174.281 174.600 -0.221 0.000 1.065 189 S CA -0.500 57.468 58.200 -0.385 0.000 1.111 189 S CB 0.401 62.970 63.200 -1.051 0.000 0.968 189 S HN 0.655 nan 8.310 nan 0.000 0.474 190 A N 4.099 126.902 122.820 -0.027 0.000 2.312 190 A HA 0.805 5.125 4.320 -0.000 0.000 0.326 190 A C 0.740 178.400 177.584 0.127 0.000 1.172 190 A CA -0.402 51.657 52.037 0.036 0.000 0.821 190 A CB 0.663 19.688 19.000 0.042 0.000 1.166 190 A HN 0.906 nan 8.150 nan 0.000 0.493 191 G N 0.891 109.740 108.800 0.081 0.000 2.616 191 G HA2 0.533 4.493 3.960 -0.000 0.000 0.268 191 G HA3 0.533 4.493 3.960 -0.000 0.000 0.268 191 G C -2.484 172.436 174.900 0.033 0.000 1.213 191 G CA -1.209 43.934 45.100 0.072 0.000 0.926 191 G HN 0.586 nan 8.290 nan 0.000 0.523 192 P HA 0.299 nan 4.420 nan 0.000 0.271 192 P C -0.653 176.706 177.300 0.098 0.000 1.216 192 P CA -0.143 62.965 63.100 0.014 0.000 0.771 192 P CB 1.411 33.119 31.700 0.014 0.000 0.864 193 V N 4.334 124.375 119.914 0.212 0.000 2.914 193 V HA 0.358 4.478 4.120 -0.000 0.000 0.314 193 V C 0.775 177.014 176.094 0.241 0.000 1.084 193 V CA -1.076 61.410 62.300 0.311 0.000 0.963 193 V CB 2.148 34.057 31.823 0.144 0.000 1.025 193 V HN 0.405 nan 8.190 nan 0.000 0.432 194 R N 2.628 123.187 120.500 0.099 0.000 2.540 194 R HA 0.262 4.602 4.340 -0.000 0.000 0.317 194 R C 0.099 176.366 176.300 -0.056 0.000 1.233 194 R CA 0.104 56.108 56.100 -0.160 0.000 1.003 194 R CB -0.253 29.885 30.300 -0.269 0.000 1.034 194 R HN 0.908 nan 8.270 nan 0.000 0.483 195 T N -2.657 111.873 114.554 -0.041 0.000 2.916 195 T HA 0.244 4.594 4.350 -0.000 0.000 0.292 195 T C 1.275 175.954 174.700 -0.036 0.000 1.055 195 T CA -1.036 61.049 62.100 -0.025 0.000 1.009 195 T CB 1.774 70.644 68.868 0.002 0.000 1.118 195 T HN 0.042 nan 8.240 nan 0.000 0.497 196 V N 1.440 121.334 119.914 -0.034 0.000 2.307 196 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 196 V C 3.145 179.230 176.094 -0.015 0.000 1.045 196 V CA 2.295 64.576 62.300 -0.031 0.000 1.024 196 V CB -1.502 30.299 31.823 -0.036 0.000 0.651 196 V HN 1.094 nan 8.190 nan 0.000 0.449 197 A N 0.183 123.000 122.820 -0.004 0.000 1.978 197 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 197 A C 2.385 179.974 177.584 0.008 0.000 1.170 197 A CA 2.008 54.052 52.037 0.012 0.000 0.636 197 A CB -0.753 18.260 19.000 0.022 0.000 0.810 197 A HN 0.615 nan 8.150 nan 0.000 0.448 198 A N -0.351 122.468 122.820 -0.002 0.000 2.076 198 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 198 A C 1.611 179.192 177.584 -0.005 0.000 1.160 198 A CA 1.083 53.116 52.037 -0.006 0.000 0.653 198 A CB -0.265 18.726 19.000 -0.014 0.000 0.801 198 A HN 0.622 nan 8.150 nan 0.000 0.455 207 M N 0.152 119.808 119.600 0.093 0.000 2.159 207 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 207 M C 1.579 177.931 176.300 0.085 0.000 1.063 207 M CA 1.813 57.163 55.300 0.084 0.000 1.110 207 M CB -0.061 32.591 32.600 0.087 0.000 1.374 207 M HN 0.323 nan 8.290 nan 0.000 0.411 208 Y N 1.397 121.683 120.300 -0.023 0.000 2.181 208 Y HA -0.287 4.262 4.550 -0.000 0.000 0.288 208 Y C 2.114 178.001 175.900 -0.021 0.000 1.146 208 Y CA 2.097 60.178 58.100 -0.031 0.000 1.164 208 Y CB -0.305 38.143 38.460 -0.020 0.000 0.982 208 Y HN 0.377 nan 8.280 nan 0.000 0.515 209 D N -0.847 119.632 120.400 0.132 0.000 2.123 209 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 209 D C 2.217 178.536 176.300 0.032 0.000 0.976 209 D CA 1.058 55.102 54.000 0.073 0.000 0.831 209 D CB -0.129 40.718 40.800 0.078 0.000 0.974 209 D HN 0.377 nan 8.370 nan 0.000 0.469 210 R N 0.674 121.196 120.500 0.037 0.000 2.081 210 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 210 R C 2.529 178.852 176.300 0.039 0.000 1.131 210 R CA 0.630 56.758 56.100 0.048 0.000 0.960 210 R CB -0.434 29.905 30.300 0.066 0.000 0.856 210 R HN 0.040 nan 8.270 nan 0.000 0.436 211 V N 1.120 120.993 119.914 -0.068 0.000 2.255 211 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 211 V C 2.473 178.537 176.094 -0.049 0.000 1.051 211 V CA 2.085 64.282 62.300 -0.172 0.000 1.018 211 V CB -0.763 30.819 31.823 -0.402 0.000 0.641 211 V HN 0.446 nan 8.190 nan 0.000 0.445 212 A N -1.124 121.640 122.820 -0.094 0.000 1.940 212 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 212 A C 2.145 179.729 177.584 -0.000 0.000 1.176 212 A CA 2.073 54.074 52.037 -0.060 0.000 0.631 212 A CB -0.503 18.455 19.000 -0.070 0.000 0.814 212 A HN 0.660 nan 8.150 nan 0.000 0.446 213 Q N -1.445 118.367 119.800 0.021 0.000 2.167 213 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 213 Q C 1.798 177.823 176.000 0.041 0.000 0.970 213 Q CA 1.742 57.563 55.803 0.031 0.000 0.855 213 Q CB -0.094 28.665 28.738 0.036 0.000 0.911 213 Q HN 0.659 nan 8.270 nan 0.000 0.438 214 T N 0.078 114.682 114.554 0.082 0.000 3.039 214 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 214 T C 0.482 175.217 174.700 0.059 0.000 1.052 214 T CA 0.299 62.448 62.100 0.082 0.000 1.125 214 T CB 0.209 69.179 68.868 0.169 0.000 0.908 214 T HN 0.233 nan 8.240 nan 0.000 0.473 215 A N 2.287 125.182 122.820 0.124 0.000 2.462 215 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 215 A C -1.228 176.365 177.584 0.015 0.000 1.076 215 A CA -1.078 51.013 52.037 0.089 0.000 0.773 215 A CB 0.092 19.156 19.000 0.106 0.000 1.010 215 A HN 0.091 nan 8.150 nan 0.000 0.493 216 P HA -0.179 nan 4.420 nan 0.000 0.217 216 P C 1.025 178.319 177.300 -0.010 0.000 1.151 216 P CA 1.310 64.397 63.100 -0.021 0.000 0.849 216 P CB 0.007 31.688 31.700 -0.031 0.000 0.787 217 L N -2.069 119.153 121.223 -0.002 0.000 2.554 217 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 217 L C 0.499 177.366 176.870 -0.005 0.000 1.137 217 L CA 0.115 54.953 54.840 -0.004 0.000 0.863 217 L CB -0.462 41.596 42.059 -0.002 0.000 0.985 217 L HN -0.054 nan 8.230 nan 0.000 0.451 218 R N 1.289 121.788 120.500 -0.002 0.000 3.525 218 R HA -0.175 4.165 4.340 -0.000 0.000 0.276 218 R C -0.183 176.109 176.300 -0.013 0.000 1.116 218 R CA 0.833 56.931 56.100 -0.004 0.000 0.745 218 R CB -2.040 28.258 30.300 -0.002 0.000 1.185 218 R HN 0.679 nan 8.270 nan 0.000 0.454 219 R N -2.017 118.467 120.500 -0.027 0.000 2.728 219 R HA 0.463 4.803 4.340 -0.000 0.000 0.274 219 R C -1.124 175.117 176.300 -0.097 0.000 1.030 219 R CA -1.023 55.047 56.100 -0.049 0.000 0.876 219 R CB 0.775 31.059 30.300 -0.027 0.000 1.259 219 R HN -0.057 nan 8.270 nan 0.000 0.468 220 N N 0.195 118.798 118.700 -0.162 0.000 2.495 220 N HA 0.384 5.123 4.740 -0.000 0.000 0.280 220 N C -0.017 175.423 175.510 -0.116 0.000 1.168 220 N CA -0.803 52.099 53.050 -0.246 0.000 0.978 220 N CB 0.959 39.106 38.487 -0.566 0.000 1.191 220 N HN 0.525 nan 8.380 nan 0.000 0.497 221 I N -2.172 118.345 120.570 -0.090 0.000 3.004 221 I HA 0.343 4.512 4.170 -0.000 0.000 0.287 221 I C 0.614 176.737 176.117 0.009 0.000 1.144 221 I CA -0.662 60.623 61.300 -0.025 0.000 1.353 221 I CB 0.649 38.644 38.000 -0.007 0.000 1.417 221 I HN 0.452 nan 8.210 nan 0.000 0.602 222 T N 0.337 114.908 114.554 0.028 0.000 2.948 222 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 222 T C 0.713 175.445 174.700 0.053 0.000 1.019 222 T CA -0.247 61.883 62.100 0.050 0.000 1.013 222 T CB 1.650 70.544 68.868 0.044 0.000 1.117 222 T HN 0.885 nan 8.240 nan 0.000 0.533 223 Q N 0.270 120.108 119.800 0.064 0.000 2.167 223 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 223 Q C 1.371 177.409 176.000 0.062 0.000 0.970 223 Q CA 1.524 57.368 55.803 0.068 0.000 0.855 223 Q CB -0.374 28.414 28.738 0.083 0.000 0.911 223 Q HN 0.740 nan 8.270 nan 0.000 0.438 224 E N 1.655 121.888 120.200 0.056 0.000 2.110 224 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 224 E C 1.736 178.356 176.600 0.034 0.000 0.988 224 E CA 1.517 57.944 56.400 0.046 0.000 0.804 224 E CB -0.044 29.680 29.700 0.040 0.000 0.745 224 E HN 0.543 nan 8.360 nan 0.000 0.458 225 E N -0.021 120.197 120.200 0.031 0.000 2.085 225 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 225 E C 2.019 178.635 176.600 0.026 0.000 0.994 225 E CA 1.332 57.746 56.400 0.023 0.000 0.801 225 E CB -0.027 29.684 29.700 0.019 0.000 0.743 225 E HN 0.093 nan 8.360 nan 0.000 0.453 226 V N 0.683 120.617 119.914 0.033 0.000 2.358 226 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 226 V C 2.348 178.463 176.094 0.034 0.000 1.047 226 V CA 1.899 64.219 62.300 0.035 0.000 1.035 226 V CB -0.933 30.914 31.823 0.040 0.000 0.658 226 V HN 0.405 nan 8.190 nan 0.000 0.452 227 G N 0.210 109.031 108.800 0.034 0.000 2.440 227 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 227 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 227 G C 1.459 176.371 174.900 0.020 0.000 1.154 227 G CA 0.921 46.035 45.100 0.023 0.000 0.767 227 G HN 0.496 nan 8.290 nan 0.000 0.552 228 N N 0.132 118.847 118.700 0.026 0.000 2.166 228 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 228 N C 2.061 177.609 175.510 0.062 0.000 1.019 228 N CA 0.858 53.928 53.050 0.033 0.000 0.856 228 N CB -0.315 38.184 38.487 0.020 0.000 0.993 228 N HN 0.285 nan 8.380 nan 0.000 0.426 229 L N 0.918 122.177 121.223 0.060 0.000 2.056 229 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 229 L C 2.071 179.013 176.870 0.118 0.000 1.078 229 L CA 1.687 56.589 54.840 0.103 0.000 0.749 229 L CB -1.143 40.958 42.059 0.070 0.000 0.901 229 L HN 0.109 nan 8.230 nan 0.000 0.433 230 G N -0.280 108.553 108.800 0.055 0.000 2.446 230 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 230 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 230 G C 1.574 176.456 174.900 -0.030 0.000 1.168 230 G CA 0.985 46.093 45.100 0.014 0.000 0.771 230 G HN 0.402 nan 8.290 nan 0.000 0.551 231 L N 0.057 121.268 121.223 -0.020 0.000 1.989 231 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 231 L C 2.474 179.317 176.870 -0.045 0.000 1.071 231 L CA 1.951 56.754 54.840 -0.062 0.000 0.749 231 L CB -1.010 41.034 42.059 -0.024 0.000 0.890 231 L HN 0.249 nan 8.230 nan 0.000 0.431 232 F N -0.184 119.722 119.950 -0.073 0.000 2.065 232 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 232 F C 2.143 177.904 175.800 -0.065 0.000 1.112 232 F CA 2.134 60.100 58.000 -0.058 0.000 1.212 232 F CB -0.541 38.440 39.000 -0.032 0.000 0.975 232 F HN 0.096 nan 8.300 nan 0.000 0.476 233 L N -0.277 120.812 121.223 -0.223 0.000 2.083 233 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 233 L C 2.494 179.179 176.870 -0.308 0.000 1.083 233 L CA 1.114 55.767 54.840 -0.311 0.000 0.752 233 L CB -0.703 41.314 42.059 -0.070 0.000 0.899 233 L HN 0.259 nan 8.230 nan 0.000 0.433 234 L N -0.647 120.403 121.223 -0.289 0.000 2.156 234 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 234 L C 1.762 178.386 176.870 -0.411 0.000 1.095 234 L CA 0.102 54.711 54.840 -0.386 0.000 0.770 234 L CB -0.374 41.322 42.059 -0.605 0.000 0.914 234 L HN 0.327 nan 8.230 nan 0.000 0.439 235 S N -0.309 115.173 115.700 -0.363 0.000 2.589 235 S HA 0.098 4.568 4.470 -0.000 0.000 0.265 235 S C -1.582 172.904 174.600 -0.190 0.000 1.342 235 S CA -1.029 57.025 58.200 -0.244 0.000 1.005 235 S CB 0.561 63.654 63.200 -0.178 0.000 0.909 235 S HN -0.094 nan 8.310 nan 0.000 0.555 236 P HA 0.003 nan 4.420 nan 0.000 0.222 236 P C 1.289 178.537 177.300 -0.087 0.000 1.147 236 P CA 0.782 63.844 63.100 -0.063 0.000 0.790 236 P CB -0.132 31.559 31.700 -0.015 0.000 0.780 237 L N -1.140 120.019 121.223 -0.107 0.000 2.187 237 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 237 L C 1.903 178.682 176.870 -0.152 0.000 1.100 237 L CA 1.439 56.254 54.840 -0.043 0.000 0.765 237 L CB -0.857 41.275 42.059 0.121 0.000 0.904 237 L HN -0.019 nan 8.230 nan 0.000 0.437 238 A N -0.787 121.760 122.820 -0.456 0.000 2.507 238 A HA 0.108 4.427 4.320 -0.000 0.000 0.270 238 A C 2.013 179.477 177.584 -0.201 0.000 1.318 238 A CA 0.441 52.186 52.037 -0.486 0.000 0.924 238 A CB -0.266 18.180 19.000 -0.924 0.000 1.061 238 A HN 0.400 nan 8.150 nan 0.000 0.516 239 S N -0.975 114.654 115.700 -0.118 0.000 2.440 239 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 239 S C 1.621 176.201 174.600 -0.033 0.000 1.010 239 S CA 1.334 59.497 58.200 -0.062 0.000 0.972 239 S CB -0.494 62.685 63.200 -0.035 0.000 0.774 239 S HN 0.665 nan 8.310 nan 0.000 0.501 240 G N 0.473 109.263 108.800 -0.018 0.000 2.985 240 G HA2 0.391 4.351 3.960 -0.000 0.000 0.209 240 G HA3 0.391 4.351 3.960 -0.000 0.000 0.209 240 G C 0.298 175.204 174.900 0.009 0.000 1.165 240 G CA -0.326 44.776 45.100 0.004 0.000 0.776 240 G HN 0.560 nan 8.290 nan 0.000 0.541 241 I N 1.030 121.596 120.570 -0.006 0.000 2.354 241 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 241 I C -0.458 175.659 176.117 -0.000 0.000 1.007 241 I CA -0.283 61.023 61.300 0.010 0.000 1.167 241 I CB 2.142 40.158 38.000 0.027 0.000 1.320 241 I HN -0.151 nan 8.210 nan 0.000 0.458 242 T N 3.445 118.008 114.554 0.015 0.000 2.923 242 T HA 0.571 4.921 4.350 -0.000 0.000 0.311 242 T C 0.407 175.123 174.700 0.026 0.000 1.183 242 T CA 0.350 62.459 62.100 0.015 0.000 1.020 242 T CB 1.573 70.448 68.868 0.011 0.000 1.165 242 T HN 0.942 nan 8.240 nan 0.000 0.482 243 G N 2.465 111.282 108.800 0.029 0.000 2.143 243 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.249 243 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.249 243 G C -0.102 174.821 174.900 0.040 0.000 0.981 243 G CA 0.584 45.705 45.100 0.034 0.000 0.665 243 G HN 0.827 nan 8.290 nan 0.000 0.528 244 E N -0.369 119.856 120.200 0.043 0.000 2.248 244 E HA 0.631 4.980 4.350 -0.000 0.000 0.272 244 E C -0.024 176.607 176.600 0.052 0.000 1.008 244 E CA -0.573 55.861 56.400 0.057 0.000 0.856 244 E CB 1.598 31.338 29.700 0.066 0.000 1.120 244 E HN 0.306 nan 8.360 nan 0.000 0.397 245 V N 4.484 124.438 119.914 0.067 0.000 2.326 245 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 245 V C -0.679 175.450 176.094 0.060 0.000 1.015 245 V CA -0.826 61.491 62.300 0.029 0.000 0.823 245 V CB 1.317 33.152 31.823 0.021 0.000 1.009 245 V HN 0.491 nan 8.190 nan 0.000 0.436 246 V N 5.549 125.473 119.914 0.016 0.000 2.394 246 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 246 V C -0.549 175.536 176.094 -0.016 0.000 1.031 246 V CA -0.711 61.636 62.300 0.078 0.000 0.881 246 V CB 1.267 33.143 31.823 0.088 0.000 0.982 246 V HN 0.703 nan 8.190 nan 0.000 0.451 247 Y N 3.184 123.447 120.300 -0.062 0.000 2.336 247 Y HA 0.445 4.995 4.550 -0.000 0.000 0.335 247 Y C 0.323 176.194 175.900 -0.048 0.000 1.046 247 Y CA -0.151 57.870 58.100 -0.132 0.000 1.198 247 Y CB 1.712 39.934 38.460 -0.397 0.000 1.182 247 Y HN 0.395 nan 8.280 nan 0.000 0.502 248 V N 5.559 125.502 119.914 0.049 0.000 2.276 248 V HA 0.323 4.442 4.120 -0.000 0.000 0.268 248 V C -0.833 175.294 176.094 0.055 0.000 1.032 248 V CA -0.299 62.032 62.300 0.052 0.000 0.810 248 V CB 0.416 32.256 31.823 0.028 0.000 1.060 248 V HN 0.939 nan 8.190 nan 0.000 0.446 249 D N 4.501 124.953 120.400 0.086 0.000 2.651 249 D HA 0.265 4.905 4.640 -0.000 0.000 0.280 249 D C 0.678 177.024 176.300 0.076 0.000 1.496 249 D CA 0.330 54.377 54.000 0.077 0.000 0.792 249 D CB 0.396 41.268 40.800 0.121 0.000 1.144 249 D HN 1.164 nan 8.370 nan 0.000 0.470 250 A N 0.063 122.918 122.820 0.059 0.000 2.847 250 A HA 0.083 4.403 4.320 -0.000 0.000 0.263 250 A C 1.841 179.461 177.584 0.060 0.000 1.391 250 A CA 1.474 53.537 52.037 0.043 0.000 0.866 250 A CB -2.163 16.846 19.000 0.015 0.000 1.057 250 A HN 1.638 nan 8.150 nan 0.000 0.673 251 G N -3.168 105.688 108.800 0.094 0.000 2.184 251 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 251 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 251 G C 0.822 175.750 174.900 0.045 0.000 0.975 251 G CA 1.506 46.647 45.100 0.069 0.000 0.642 251 G HN 2.028 nan 8.290 nan 0.000 0.536 252 Y N 1.489 121.771 120.300 -0.030 0.000 2.139 252 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 252 Y C 2.569 178.389 175.900 -0.134 0.000 1.179 252 Y CA 2.938 60.978 58.100 -0.099 0.000 1.161 252 Y CB -0.365 38.006 38.460 -0.148 0.000 0.970 252 Y HN 0.747 nan 8.280 nan 0.000 0.511 253 H N -0.703 118.234 119.070 -0.221 0.000 2.547 253 H HA -0.004 4.551 4.556 -0.000 0.000 0.272 253 H C 1.884 177.033 175.328 -0.298 0.000 0.989 253 H CA 1.050 56.907 56.048 -0.318 0.000 1.214 253 H CB -0.809 28.788 29.762 -0.276 0.000 1.389 253 H HN 0.560 nan 8.280 nan 0.000 0.577 254 I N -1.713 118.426 120.570 -0.717 0.000 2.928 254 I HA 0.042 4.211 4.170 -0.000 0.000 0.266 254 I C 0.211 176.113 176.117 -0.359 0.000 1.234 254 I CA 0.056 61.013 61.300 -0.572 0.000 1.483 254 I CB -0.084 37.671 38.000 -0.409 0.000 1.097 254 I HN 0.071 nan 8.210 nan 0.000 0.455 255 M N 2.043 121.426 119.600 -0.361 0.000 2.217 255 M HA 0.231 4.711 4.480 -0.000 0.000 0.354 255 M C 1.209 177.362 176.300 -0.245 0.000 1.225 255 M CA 0.002 55.127 55.300 -0.293 0.000 1.137 255 M CB 0.626 33.021 32.600 -0.343 0.000 1.576 255 M HN 0.199 nan 8.290 nan 0.000 0.461 256 G N 3.596 112.296 108.800 -0.168 0.000 3.088 256 G HA2 0.347 4.306 3.960 -0.000 0.000 0.217 256 G HA3 0.347 4.306 3.960 -0.000 0.000 0.217 256 G C 0.352 175.198 174.900 -0.090 0.000 1.159 256 G CA -0.073 44.957 45.100 -0.115 0.000 0.760 256 G HN 0.708 nan 8.290 nan 0.000 0.550 257 M N -2.318 117.218 119.600 -0.106 0.000 2.732 257 M HA 0.541 5.021 4.480 -0.000 0.000 0.272 257 M C -1.969 174.284 176.300 -0.079 0.000 1.203 257 M CA -0.865 54.393 55.300 -0.070 0.000 0.841 257 M CB 1.592 34.167 32.600 -0.042 0.000 1.685 257 M HN -0.210 nan 8.290 nan 0.000 0.492 258 E N 1.660 121.843 120.200 -0.029 0.000 2.331 258 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 258 E C -0.958 175.643 176.600 0.002 0.000 1.036 258 E CA -0.491 55.911 56.400 0.003 0.000 0.864 258 E CB 1.640 31.376 29.700 0.060 0.000 1.035 258 E HN 0.451 nan 8.360 nan 0.000 0.408 259 L N 0.000 121.227 121.223 0.007 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.841 54.840 0.002 0.000 0.813 259 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502