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 1o4y_1_A DATA FIRST_RESID 20 DATA SEQUENCE AQDWNGIPVP ANPGNGMTWQ LQDNVSDSFN YTSSEGNRPT AFTSKWKPSY DATA SEQUENCE INGWTGPGST IFNAPQAWTN GSQLAIQAQP AGNGKSYNGI ITSKNKIQYP DATA SEQUENCE VYMEIKAKIM DQVLANAFWT LTDDETQEID IMEGYGSDRG GTWFAQRMHL DATA SEQUENCE SHHTFIRNPF TDYQPMGDAT WYYNGGTPWR SAYHRYGCYW KDPFTLEYYI DATA SEQUENCE DGVKVRTVTR AEIDPNNHLG GTGLNQATNI IIDCENQTDW RPAATQEELA DATA SEQUENCE DDSKNIFWVD WIRVYKPVAV 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.393 177.584 -0.318 0.000 1.274 20 A CA 0.000 51.916 52.037 -0.203 0.000 0.836 20 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 21 Q N 0.860 120.349 119.800 -0.518 0.000 2.413 21 Q HA 0.364 4.704 4.340 0.000 0.000 0.276 21 Q C -0.442 175.033 176.000 -0.876 0.000 1.099 21 Q CA -0.699 54.561 55.803 -0.905 0.000 0.814 21 Q CB 1.869 29.630 28.738 -1.628 0.000 1.379 21 Q HN 0.732 nan 8.270 nan 0.000 0.436 22 D N 0.417 120.333 120.400 -0.807 0.000 2.263 22 D HA -0.119 4.521 4.640 0.000 0.000 0.208 22 D C 1.396 177.395 176.300 -0.502 0.000 0.971 22 D CA 1.093 54.817 54.000 -0.460 0.000 0.867 22 D CB 0.118 40.827 40.800 -0.152 0.000 0.929 22 D HN 0.632 nan 8.370 nan 0.000 0.492 23 W N 0.086 121.006 121.300 -0.634 0.000 3.278 23 W HA 0.297 4.957 4.660 0.000 0.000 0.308 23 W C -0.176 176.159 176.519 -0.306 0.000 1.253 23 W CA -0.857 56.087 57.345 -0.668 0.000 1.759 23 W CB -0.912 27.890 29.460 -1.096 0.000 1.093 23 W HN -0.361 nan 8.180 nan 0.000 0.648 24 N N 2.041 120.536 118.700 -0.342 0.000 2.411 24 N HA 0.291 5.031 4.740 0.000 0.000 0.261 24 N C 1.292 176.774 175.510 -0.047 0.000 1.248 24 N CA 1.950 54.908 53.050 -0.153 0.000 0.885 24 N CB 0.767 39.120 38.487 -0.223 0.000 1.062 24 N HN 0.472 nan 8.380 nan 0.000 0.471 25 G N 1.698 110.503 108.800 0.010 0.000 2.258 25 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 25 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 25 G C 0.166 175.079 174.900 0.021 0.000 1.006 25 G CA -0.369 44.736 45.100 0.009 0.000 0.620 25 G HN 0.539 nan 8.290 nan 0.000 0.511 26 I N 3.823 124.418 120.570 0.042 0.000 2.379 26 I HA 0.292 4.462 4.170 0.000 0.000 0.290 26 I C -1.486 174.620 176.117 -0.019 0.000 1.063 26 I CA -1.836 59.488 61.300 0.041 0.000 1.351 26 I CB 0.877 38.937 38.000 0.099 0.000 1.410 26 I HN -0.036 nan 8.210 nan 0.000 0.505 27 P HA 0.083 nan 4.420 nan 0.000 0.270 27 P C -0.456 176.668 177.300 -0.292 0.000 1.223 27 P CA -0.317 62.696 63.100 -0.145 0.000 0.785 27 P CB 0.523 32.161 31.700 -0.103 0.000 0.923 28 V N 4.606 124.211 119.914 -0.515 0.000 2.470 28 V HA 0.081 4.201 4.120 0.000 0.000 0.276 28 V C -0.791 174.866 176.094 -0.728 0.000 1.040 28 V CA -0.670 61.080 62.300 -0.917 0.000 1.008 28 V CB 0.592 31.465 31.823 -1.583 0.000 0.990 28 V HN 0.667 nan 8.190 nan 0.000 0.477 29 P HA 0.073 nan 4.420 nan 0.000 0.229 29 P C 0.385 177.421 177.300 -0.439 0.000 1.160 29 P CA 0.479 63.279 63.100 -0.499 0.000 0.777 29 P CB 0.493 31.938 31.700 -0.426 0.000 0.814 30 A N 0.869 123.270 122.820 -0.699 0.000 2.286 30 A HA 0.388 4.708 4.320 0.000 0.000 0.286 30 A C 0.113 177.766 177.584 0.114 0.000 1.097 30 A CA -0.432 51.468 52.037 -0.229 0.000 0.821 30 A CB -0.126 18.638 19.000 -0.394 0.000 1.076 30 A HN 0.088 nan 8.150 nan 0.000 0.490 31 N N 1.159 119.977 118.700 0.198 0.000 2.444 31 N HA 0.340 5.080 4.740 0.000 0.000 0.271 31 N C -1.630 173.865 175.510 -0.025 0.000 1.069 31 N CA -1.897 51.227 53.050 0.123 0.000 0.965 31 N CB 1.175 39.725 38.487 0.105 0.000 1.092 31 N HN 0.250 nan 8.380 nan 0.000 0.476 32 P HA 0.174 nan 4.420 nan 0.000 0.233 32 P C 0.080 177.106 177.300 -0.457 0.000 1.167 32 P CA 0.543 63.033 63.100 -1.017 0.000 0.770 32 P CB -0.057 30.767 31.700 -1.460 0.000 0.837 33 G N 0.239 108.905 108.800 -0.224 0.000 2.570 33 G HA2 -0.164 3.797 3.960 0.000 0.000 0.686 33 G HA3 -0.164 3.797 3.960 0.000 0.000 0.686 33 G C -0.997 173.836 174.900 -0.111 0.000 1.257 33 G CA -0.795 44.236 45.100 -0.115 0.000 0.846 33 G HN 0.349 nan 8.290 nan 0.000 0.627 34 N N 0.619 119.280 118.700 -0.064 0.000 2.411 34 N HA 0.336 5.076 4.740 0.000 0.000 0.261 34 N C 1.543 177.014 175.510 -0.065 0.000 1.248 34 N CA 1.821 54.839 53.050 -0.053 0.000 0.885 34 N CB 0.205 38.674 38.487 -0.031 0.000 1.062 34 N HN 2.265 nan 8.380 nan 0.000 0.471 35 G N 2.771 111.532 108.800 -0.064 0.000 2.203 35 G HA2 -0.229 3.732 3.960 0.000 0.000 0.263 35 G HA3 -0.229 3.732 3.960 0.000 0.000 0.263 35 G C 0.003 174.850 174.900 -0.088 0.000 1.012 35 G CA 0.427 45.489 45.100 -0.064 0.000 0.749 35 G HN 0.504 nan 8.290 nan 0.000 0.512 36 M N -0.701 118.821 119.600 -0.129 0.000 2.716 36 M HA 0.766 5.246 4.480 0.000 0.000 0.307 36 M C 0.163 176.328 176.300 -0.226 0.000 1.223 36 M CA -0.567 54.623 55.300 -0.183 0.000 0.871 36 M CB 1.605 34.054 32.600 -0.252 0.000 1.739 36 M HN 0.192 nan 8.290 nan 0.000 0.475 37 T N -0.403 114.007 114.554 -0.240 0.000 2.883 37 T HA 0.627 4.977 4.350 0.000 0.000 0.296 37 T C -2.085 172.474 174.700 -0.235 0.000 1.117 37 T CA -0.411 61.559 62.100 -0.217 0.000 1.006 37 T CB 1.020 69.843 68.868 -0.075 0.000 1.191 37 T HN 0.543 nan 8.240 nan 0.000 0.508 38 W N 2.330 123.589 121.300 -0.068 0.000 2.322 38 W HA 0.557 5.217 4.660 0.000 0.000 0.307 38 W C 0.381 176.965 176.519 0.108 0.000 1.220 38 W CA -0.481 56.842 57.345 -0.038 0.000 1.210 38 W CB 0.870 30.181 29.460 -0.249 0.000 1.223 38 W HN 0.567 nan 8.180 nan 0.000 0.511 39 Q N 3.335 123.391 119.800 0.426 0.000 2.331 39 Q HA 0.405 4.745 4.340 0.000 0.000 0.267 39 Q C -1.012 175.154 176.000 0.277 0.000 1.006 39 Q CA -1.096 54.886 55.803 0.299 0.000 0.818 39 Q CB 1.455 30.282 28.738 0.148 0.000 1.276 39 Q HN 0.531 nan 8.270 nan 0.000 0.450 40 L N 3.460 124.760 121.223 0.129 0.000 2.490 40 L HA 0.062 4.403 4.340 0.000 0.000 0.274 40 L C -0.605 176.204 176.870 -0.102 0.000 1.201 40 L CA 0.722 55.432 54.840 -0.217 0.000 0.869 40 L CB 0.737 42.682 42.059 -0.190 0.000 1.123 40 L HN 0.629 nan 8.230 nan 0.000 0.484 41 Q N 3.964 123.677 119.800 -0.145 0.000 2.441 41 Q HA 0.113 4.453 4.340 0.000 0.000 0.234 41 Q C 0.267 176.213 176.000 -0.091 0.000 1.078 41 Q CA -0.291 55.465 55.803 -0.078 0.000 0.907 41 Q CB 0.907 29.616 28.738 -0.048 0.000 1.269 41 Q HN 0.644 nan 8.270 nan 0.000 0.502 42 D N 1.718 122.080 120.400 -0.064 0.000 2.149 42 D HA -0.177 4.463 4.640 0.000 0.000 0.198 42 D C 1.290 177.540 176.300 -0.082 0.000 0.990 42 D CA 1.361 55.332 54.000 -0.048 0.000 0.839 42 D CB 0.153 40.930 40.800 -0.037 0.000 0.948 42 D HN 0.556 nan 8.370 nan 0.000 0.460 43 N N 0.364 118.994 118.700 -0.116 0.000 2.521 43 N HA -0.097 4.643 4.740 0.000 0.000 0.188 43 N C 1.091 176.423 175.510 -0.296 0.000 1.146 43 N CA 0.632 53.567 53.050 -0.192 0.000 0.893 43 N CB -0.036 38.347 38.487 -0.172 0.000 0.975 43 N HN 0.246 nan 8.380 nan 0.000 0.451 44 V N -4.841 114.956 119.914 -0.194 0.000 3.276 44 V HA 0.475 4.595 4.120 0.000 0.000 0.319 44 V C -0.038 176.108 176.094 0.087 0.000 1.476 44 V CA -0.650 61.557 62.300 -0.154 0.000 1.097 44 V CB -0.455 31.351 31.823 -0.027 0.000 0.988 44 V HN 0.060 nan 8.190 nan 0.000 0.473 45 S N 1.455 117.178 115.700 0.039 0.000 2.537 45 S HA 0.818 5.288 4.470 0.000 0.000 0.301 45 S C -1.123 173.597 174.600 0.200 0.000 1.092 45 S CA -0.270 57.978 58.200 0.081 0.000 1.048 45 S CB 2.119 65.290 63.200 -0.048 0.000 1.053 45 S HN 0.582 nan 8.310 nan 0.000 0.501 46 D N -0.106 120.420 120.400 0.210 0.000 2.878 46 D HA 0.276 4.916 4.640 0.000 0.000 0.211 46 D C -0.177 176.092 176.300 -0.052 0.000 1.271 46 D CA -0.405 53.598 54.000 0.006 0.000 0.845 46 D CB 1.828 42.483 40.800 -0.242 0.000 1.679 46 D HN 0.298 nan 8.370 nan 0.000 0.536 47 S N 1.671 117.382 115.700 0.017 0.000 2.528 47 S HA 0.087 4.557 4.470 0.000 0.000 0.219 47 S C 0.470 175.123 174.600 0.088 0.000 0.985 47 S CA -0.245 58.007 58.200 0.087 0.000 0.914 47 S CB -0.276 62.888 63.200 -0.060 0.000 0.776 47 S HN 0.555 nan 8.310 nan 0.000 0.526 48 F N 1.251 121.250 119.950 0.082 0.000 3.093 48 F HA -0.184 4.343 4.527 0.000 0.000 0.287 48 F C 0.041 175.569 175.800 -0.454 0.000 0.882 48 F CA -0.072 57.734 58.000 -0.323 0.000 1.063 48 F CB -2.551 36.327 39.000 -0.202 0.000 1.097 48 F HN 0.157 nan 8.300 nan 0.000 0.604 49 N N 1.574 120.227 118.700 -0.077 0.000 3.331 49 N HA 0.308 5.048 4.740 0.000 0.000 0.303 49 N C -0.506 175.082 175.510 0.131 0.000 1.326 49 N CA 0.193 53.252 53.050 0.015 0.000 1.207 49 N CB -0.142 38.376 38.487 0.052 0.000 1.477 49 N HN 0.595 nan 8.380 nan 0.000 0.541 50 Y N -3.406 116.995 120.300 0.168 0.000 2.656 50 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 50 Y C -0.597 175.396 175.900 0.156 0.000 1.179 50 Y CA -1.325 56.862 58.100 0.146 0.000 1.050 50 Y CB 0.542 39.096 38.460 0.157 0.000 1.308 50 Y HN -0.217 nan 8.280 nan 0.000 0.456 51 T N 2.647 117.401 114.554 0.333 0.000 2.794 51 T HA 0.707 5.057 4.350 0.000 0.000 0.280 51 T C -0.700 174.160 174.700 0.267 0.000 0.987 51 T CA -0.373 61.872 62.100 0.242 0.000 0.993 51 T CB 0.863 69.829 68.868 0.164 0.000 0.939 51 T HN 0.958 nan 8.240 nan 0.000 0.449 52 S N 1.664 117.501 115.700 0.228 0.000 2.565 52 S HA 0.889 5.360 4.470 0.000 0.000 0.269 52 S C -0.904 173.751 174.600 0.092 0.000 1.153 52 S CA -0.787 57.497 58.200 0.141 0.000 0.835 52 S CB 1.819 65.100 63.200 0.136 0.000 1.122 52 S HN 1.046 nan 8.310 nan 0.000 0.462 53 S N -0.074 115.636 115.700 0.016 0.000 2.636 53 S HA 0.598 5.068 4.470 0.000 0.000 0.266 53 S C -1.093 173.492 174.600 -0.025 0.000 1.147 53 S CA -0.954 57.248 58.200 0.004 0.000 0.815 53 S CB 0.737 63.905 63.200 -0.054 0.000 1.119 53 S HN 1.120 nan 8.310 nan 0.000 0.470 54 E N 0.356 120.542 120.200 -0.023 0.000 2.652 54 E HA 0.379 4.729 4.350 0.000 0.000 0.255 54 E C 1.477 178.068 176.600 -0.015 0.000 0.952 54 E CA 1.962 58.354 56.400 -0.014 0.000 0.947 54 E CB -0.492 29.195 29.700 -0.021 0.000 0.912 54 E HN 1.795 nan 8.360 nan 0.000 0.489 55 G N 4.173 112.974 108.800 0.002 0.000 2.199 55 G HA2 -0.341 3.620 3.960 0.000 0.000 0.254 55 G HA3 -0.341 3.620 3.960 0.000 0.000 0.254 55 G C 0.185 175.090 174.900 0.008 0.000 0.982 55 G CA 0.345 45.448 45.100 0.004 0.000 0.632 55 G HN 0.644 nan 8.290 nan 0.000 0.529 56 N N -0.096 118.610 118.700 0.009 0.000 2.697 56 N HA 0.349 5.089 4.740 0.000 0.000 0.253 56 N C -0.471 175.055 175.510 0.026 0.000 1.604 56 N CA -0.493 52.567 53.050 0.017 0.000 0.772 56 N CB 0.735 39.229 38.487 0.012 0.000 1.267 56 N HN 0.259 nan 8.380 nan 0.000 0.510 57 R N 1.591 122.114 120.500 0.038 0.000 2.360 57 R HA 0.436 4.776 4.340 0.000 0.000 0.318 57 R C -2.408 173.944 176.300 0.085 0.000 0.950 57 R CA -1.432 54.702 56.100 0.057 0.000 0.837 57 R CB 1.550 31.904 30.300 0.090 0.000 1.165 57 R HN 0.202 nan 8.270 nan 0.000 0.458 58 P HA 0.143 nan 4.420 nan 0.000 0.276 58 P C 0.315 177.622 177.300 0.012 0.000 1.261 58 P CA -0.377 62.727 63.100 0.007 0.000 0.800 58 P CB 0.862 32.522 31.700 -0.067 0.000 1.066 59 T N 0.471 115.012 114.554 -0.021 0.000 2.833 59 T HA -0.126 4.224 4.350 0.000 0.000 0.269 59 T C 1.815 176.475 174.700 -0.067 0.000 1.054 59 T CA 1.829 63.914 62.100 -0.026 0.000 1.135 59 T CB -0.685 68.164 68.868 -0.032 0.000 0.869 59 T HN 0.549 nan 8.240 nan 0.000 0.466 60 A N 0.330 123.055 122.820 -0.157 0.000 2.024 60 A HA -0.037 4.283 4.320 0.000 0.000 0.220 60 A C 1.918 179.423 177.584 -0.132 0.000 1.164 60 A CA 1.245 53.145 52.037 -0.228 0.000 0.643 60 A CB -0.683 18.050 19.000 -0.445 0.000 0.806 60 A HN 0.543 nan 8.150 nan 0.000 0.451 61 F N 0.920 120.735 119.950 -0.226 0.000 2.222 61 F HA -0.040 4.487 4.527 0.000 0.000 0.285 61 F C 2.724 178.616 175.800 0.155 0.000 1.068 61 F CA 2.093 60.205 58.000 0.185 0.000 1.265 61 F CB -0.481 38.689 39.000 0.283 0.000 1.087 61 F HN 0.257 nan 8.300 nan 0.000 0.511 62 T N -1.841 112.835 114.554 0.203 0.000 2.962 62 T HA -0.121 4.229 4.350 0.000 0.000 0.270 62 T C 2.083 176.734 174.700 -0.081 0.000 1.088 62 T CA 1.091 63.240 62.100 0.081 0.000 1.127 62 T CB -1.044 67.915 68.868 0.152 0.000 0.883 62 T HN 0.358 nan 8.240 nan 0.000 0.493 63 S N 1.306 116.937 115.700 -0.115 0.000 2.447 63 S HA 0.054 4.525 4.470 0.000 0.000 0.233 63 S C 1.823 176.246 174.600 -0.295 0.000 1.006 63 S CA 0.410 58.512 58.200 -0.164 0.000 0.957 63 S CB -0.266 62.854 63.200 -0.135 0.000 0.773 63 S HN 0.654 nan 8.310 nan 0.000 0.507 64 K N -1.003 119.106 120.400 -0.485 0.000 2.424 64 K HA 0.271 4.591 4.320 0.000 0.000 0.198 64 K C -0.605 175.382 176.600 -1.022 0.000 1.190 64 K CA 0.067 55.815 56.287 -0.898 0.000 0.935 64 K CB 0.479 32.172 32.500 -1.345 0.000 1.087 64 K HN 0.410 nan 8.250 nan 0.000 0.524 65 W N 2.310 123.365 121.300 -0.409 0.000 2.950 65 W HA 0.358 5.018 4.660 0.000 0.000 0.340 65 W C -0.905 175.364 176.519 -0.418 0.000 1.139 65 W CA -1.086 55.956 57.345 -0.506 0.000 1.188 65 W CB 1.143 30.080 29.460 -0.872 0.000 1.426 65 W HN -0.287 nan 8.180 nan 0.000 0.531 66 K N 1.210 121.654 120.400 0.073 0.000 2.378 66 K HA 0.484 4.804 4.320 0.000 0.000 0.252 66 K C -2.593 174.136 176.600 0.216 0.000 0.931 66 K CA -1.868 54.508 56.287 0.147 0.000 0.794 66 K CB 2.932 35.485 32.500 0.088 0.000 1.181 66 K HN 0.071 nan 8.250 nan 0.000 0.425 67 P HA 0.004 nan 4.420 nan 0.000 0.226 67 P C -0.997 176.375 177.300 0.120 0.000 1.758 67 P CA 0.014 63.256 63.100 0.236 0.000 0.896 67 P CB -0.170 31.686 31.700 0.258 0.000 1.784 68 S N -1.023 114.723 115.700 0.077 0.000 2.625 68 S HA 0.409 4.879 4.470 0.000 0.000 0.271 68 S C -0.828 173.774 174.600 0.003 0.000 1.161 68 S CA -0.822 57.406 58.200 0.048 0.000 0.820 68 S CB 0.967 64.225 63.200 0.098 0.000 1.137 68 S HN -0.005 nan 8.310 nan 0.000 0.470 69 Y N 1.689 121.899 120.300 -0.149 0.000 2.335 69 Y HA 0.346 4.896 4.550 0.000 0.000 0.348 69 Y C 1.872 177.766 175.900 -0.010 0.000 1.280 69 Y CA -0.234 57.792 58.100 -0.123 0.000 1.504 69 Y CB 0.390 38.855 38.460 0.009 0.000 1.366 69 Y HN 0.759 nan 8.280 nan 0.000 0.621 70 I N 0.060 120.217 120.570 -0.688 0.000 2.916 70 I HA -0.018 4.152 4.170 0.000 0.000 0.267 70 I C -0.302 175.690 176.117 -0.209 0.000 1.263 70 I CA 0.927 61.959 61.300 -0.446 0.000 1.471 70 I CB -0.542 37.133 38.000 -0.542 0.000 1.089 70 I HN 0.631 nan 8.210 nan 0.000 0.468 71 N N -0.254 118.422 118.700 -0.040 0.000 3.418 71 N HA 0.338 5.078 4.740 0.000 0.000 0.316 71 N C 0.681 176.404 175.510 0.354 0.000 1.601 71 N CA -0.174 52.977 53.050 0.168 0.000 0.805 71 N CB 0.185 38.763 38.487 0.152 0.000 1.873 71 N HN -0.171 nan 8.380 nan 0.000 0.615 72 G N -1.750 107.230 108.800 0.299 0.000 2.848 72 G HA2 -0.056 3.904 3.960 0.000 0.000 0.208 72 G HA3 -0.056 3.904 3.960 0.000 0.000 0.208 72 G C -0.477 174.643 174.900 0.367 0.000 1.152 72 G CA -0.311 44.960 45.100 0.284 0.000 0.789 72 G HN 0.472 nan 8.290 nan 0.000 0.531 73 W N 2.737 124.180 121.300 0.239 0.000 2.257 73 W HA 0.232 4.892 4.660 0.000 0.000 0.337 73 W C 1.422 178.031 176.519 0.149 0.000 1.321 73 W CA 0.457 57.879 57.345 0.127 0.000 1.267 73 W CB 0.861 30.345 29.460 0.041 0.000 1.187 73 W HN -0.003 nan 8.180 nan 0.000 0.565 74 T N 2.940 117.331 114.554 -0.272 0.000 3.086 74 T HA 0.493 4.843 4.350 0.000 0.000 0.250 74 T C 0.738 174.738 174.700 -1.166 0.000 1.074 74 T CA 0.283 62.151 62.100 -0.387 0.000 0.988 74 T CB -0.533 68.207 68.868 -0.213 0.000 0.988 74 T HN 1.251 nan 8.240 nan 0.000 0.530 75 G N 2.044 109.553 108.800 -2.151 0.000 2.541 75 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 75 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 75 G C -3.284 170.675 174.900 -1.568 0.000 1.286 75 G CA -0.786 42.789 45.100 -2.541 0.000 0.894 75 G HN 0.295 nan 8.290 nan 0.000 0.575 76 P HA 0.515 nan 4.420 nan 0.000 0.281 76 P C 1.298 178.480 177.300 -0.197 0.000 1.249 76 P CA 1.468 64.473 63.100 -0.159 0.000 0.810 76 P CB 1.107 32.852 31.700 0.075 0.000 1.008 77 G N 2.308 111.058 108.800 -0.084 0.000 2.634 77 G HA2 -0.311 3.649 3.960 0.000 0.000 0.318 77 G HA3 -0.311 3.649 3.960 0.000 0.000 0.318 77 G C 0.826 175.639 174.900 -0.147 0.000 1.207 77 G CA 0.697 45.743 45.100 -0.089 0.000 0.987 77 G HN 0.524 nan 8.290 nan 0.000 0.547 78 S N 1.359 116.961 115.700 -0.162 0.000 2.582 78 S HA 0.401 4.871 4.470 0.000 0.000 0.234 78 S C 0.655 175.114 174.600 -0.234 0.000 0.961 78 S CA 0.775 58.868 58.200 -0.179 0.000 0.953 78 S CB 0.394 63.505 63.200 -0.149 0.000 0.800 78 S HN 0.783 nan 8.310 nan 0.000 0.471 79 T N 2.778 117.148 114.554 -0.307 0.000 2.907 79 T HA 0.414 4.765 4.350 0.000 0.000 0.298 79 T C 0.019 174.455 174.700 -0.441 0.000 1.017 79 T CA 0.231 62.081 62.100 -0.416 0.000 1.118 79 T CB 0.436 68.912 68.868 -0.654 0.000 0.948 79 T HN 0.180 nan 8.240 nan 0.000 0.531 80 I N 3.523 123.892 120.570 -0.336 0.000 2.521 80 I HA 0.273 4.443 4.170 0.000 0.000 0.277 80 I C -0.608 175.487 176.117 -0.037 0.000 1.054 80 I CA -0.814 60.361 61.300 -0.208 0.000 1.117 80 I CB 0.650 38.609 38.000 -0.067 0.000 1.217 80 I HN 0.446 nan 8.210 nan 0.000 0.469 81 F N 3.818 123.726 119.950 -0.069 0.000 2.608 81 F HA 0.105 4.632 4.527 0.000 0.000 0.380 81 F C 0.740 176.570 175.800 0.050 0.000 1.083 81 F CA 0.278 58.272 58.000 -0.011 0.000 1.266 81 F CB -0.061 38.918 39.000 -0.035 0.000 1.076 81 F HN 0.467 nan 8.300 nan 0.000 0.574 82 N N 0.910 119.769 118.700 0.265 0.000 2.478 82 N HA 0.481 5.221 4.740 0.000 0.000 0.291 82 N C 0.242 175.810 175.510 0.096 0.000 1.090 82 N CA -0.013 53.118 53.050 0.134 0.000 0.911 82 N CB 1.663 40.192 38.487 0.069 0.000 1.546 82 N HN 0.481 nan 8.380 nan 0.000 0.500 83 A N 4.268 127.133 122.820 0.074 0.000 1.940 83 A HA -0.018 4.302 4.320 0.000 0.000 0.219 83 A C -0.779 176.842 177.584 0.063 0.000 1.176 83 A CA 1.560 53.643 52.037 0.077 0.000 0.631 83 A CB -1.138 17.907 19.000 0.075 0.000 0.814 83 A HN 0.677 nan 8.150 nan 0.000 0.446 84 P HA -0.094 nan 4.420 nan 0.000 0.225 84 P C 0.854 178.217 177.300 0.105 0.000 1.148 84 P CA 1.028 64.141 63.100 0.021 0.000 0.779 84 P CB -0.000 31.669 31.700 -0.052 0.000 0.780 85 Q N -1.057 118.815 119.800 0.119 0.000 2.365 85 Q HA 0.261 4.601 4.340 0.000 0.000 0.203 85 Q C 0.352 176.435 176.000 0.139 0.000 0.929 85 Q CA -0.030 55.881 55.803 0.179 0.000 0.948 85 Q CB -0.266 28.552 28.738 0.135 0.000 1.043 85 Q HN 0.092 nan 8.270 nan 0.000 0.505 86 A N 0.938 123.826 122.820 0.114 0.000 2.303 86 A HA 0.714 5.034 4.320 0.000 0.000 0.320 86 A C -1.042 176.573 177.584 0.051 0.000 1.192 86 A CA -0.675 51.345 52.037 -0.028 0.000 0.821 86 A CB 0.563 19.565 19.000 0.003 0.000 1.188 86 A HN 0.338 nan 8.150 nan 0.000 0.492 87 W N 0.869 122.048 121.300 -0.200 0.000 3.005 87 W HA 0.677 5.337 4.660 0.000 0.000 0.343 87 W C -1.106 175.307 176.519 -0.176 0.000 1.243 87 W CA -0.193 57.034 57.345 -0.197 0.000 1.186 87 W CB 0.669 30.051 29.460 -0.130 0.000 1.453 87 W HN 0.963 nan 8.180 nan 0.000 0.575 88 T N -1.241 113.406 114.554 0.155 0.000 2.907 88 T HA 0.381 4.732 4.350 0.000 0.000 0.292 88 T C -0.096 174.776 174.700 0.287 0.000 1.043 88 T CA -0.645 61.486 62.100 0.050 0.000 1.003 88 T CB 2.044 70.862 68.868 -0.083 0.000 1.084 88 T HN 0.593 nan 8.240 nan 0.000 0.483 89 N N -0.220 118.622 118.700 0.238 0.000 2.204 89 N HA 0.429 5.169 4.740 0.000 0.000 0.219 89 N C 1.337 176.940 175.510 0.154 0.000 1.151 89 N CA -0.333 52.900 53.050 0.304 0.000 0.867 89 N CB 0.390 39.129 38.487 0.420 0.000 1.043 89 N HN 1.130 nan 8.380 nan 0.000 0.516 90 G N 0.466 109.323 108.800 0.095 0.000 2.232 90 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 90 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 90 G C 0.829 175.744 174.900 0.026 0.000 0.996 90 G CA 0.468 45.609 45.100 0.069 0.000 0.626 90 G HN 0.664 nan 8.290 nan 0.000 0.509 91 S N -1.545 114.159 115.700 0.007 0.000 2.658 91 S HA 0.453 4.923 4.470 0.000 0.000 0.277 91 S C 0.358 174.974 174.600 0.026 0.000 1.078 91 S CA 0.699 58.898 58.200 -0.001 0.000 1.124 91 S CB 0.710 63.888 63.200 -0.037 0.000 1.016 91 S HN 0.614 nan 8.310 nan 0.000 0.543 92 Q N 0.602 120.412 119.800 0.016 0.000 2.421 92 Q HA 0.572 4.912 4.340 0.000 0.000 0.280 92 Q C -1.956 174.002 176.000 -0.071 0.000 1.085 92 Q CA -0.904 54.925 55.803 0.042 0.000 0.807 92 Q CB 2.510 31.282 28.738 0.057 0.000 1.405 92 Q HN 0.321 nan 8.270 nan 0.000 0.419 93 L N 1.414 122.402 121.223 -0.392 0.000 2.319 93 L HA 0.530 4.870 4.340 0.000 0.000 0.280 93 L C -0.940 175.575 176.870 -0.592 0.000 1.099 93 L CA 0.264 54.674 54.840 -0.717 0.000 0.828 93 L CB 0.764 41.976 42.059 -1.411 0.000 1.150 93 L HN 0.724 nan 8.230 nan 0.000 0.442 94 A N 6.872 129.144 122.820 -0.914 0.000 2.249 94 A HA 0.601 4.921 4.320 0.000 0.000 0.314 94 A C -0.553 176.425 177.584 -1.010 0.000 1.290 94 A CA -0.551 50.645 52.037 -1.400 0.000 0.893 94 A CB 0.089 17.587 19.000 -2.504 0.000 1.165 94 A HN 0.594 nan 8.150 nan 0.000 0.530 95 I N 3.074 123.214 120.570 -0.717 0.000 2.307 95 I HA 0.264 4.434 4.170 0.000 0.000 0.287 95 I C 0.294 176.258 176.117 -0.256 0.000 1.054 95 I CA 0.241 61.319 61.300 -0.370 0.000 1.218 95 I CB 0.653 38.536 38.000 -0.195 0.000 1.398 95 I HN 0.826 nan 8.210 nan 0.000 0.475 96 Q N 4.338 124.030 119.800 -0.180 0.000 2.257 96 Q HA 0.797 5.137 4.340 0.000 0.000 0.262 96 Q C -1.001 175.017 176.000 0.030 0.000 0.997 96 Q CA -0.662 55.097 55.803 -0.073 0.000 0.873 96 Q CB 2.668 31.445 28.738 0.065 0.000 1.312 96 Q HN 0.756 nan 8.270 nan 0.000 0.450 97 A N 2.722 125.562 122.820 0.033 0.000 2.337 97 A HA 0.705 5.025 4.320 0.000 0.000 0.331 97 A C -1.162 176.468 177.584 0.076 0.000 1.137 97 A CA -0.550 51.521 52.037 0.056 0.000 0.807 97 A CB 1.680 20.691 19.000 0.017 0.000 1.250 97 A HN 0.694 nan 8.150 nan 0.000 0.468 98 Q N 0.050 119.915 119.800 0.108 0.000 2.456 98 Q HA 0.476 4.816 4.340 0.000 0.000 0.284 98 Q C -2.888 173.162 176.000 0.083 0.000 1.061 98 Q CA -1.932 53.945 55.803 0.124 0.000 0.799 98 Q CB 2.050 30.909 28.738 0.201 0.000 1.445 98 Q HN 0.456 nan 8.270 nan 0.000 0.411 99 P HA 0.177 nan 4.420 nan 0.000 0.276 99 P C -0.577 176.675 177.300 -0.080 0.000 1.230 99 P CA 0.152 63.238 63.100 -0.024 0.000 0.776 99 P CB 0.688 32.386 31.700 -0.003 0.000 0.888 100 A N 2.800 125.446 122.820 -0.290 0.000 2.431 100 A HA 0.576 4.896 4.320 0.000 0.000 0.239 100 A C 0.924 178.363 177.584 -0.243 0.000 1.230 100 A CA 0.474 52.198 52.037 -0.521 0.000 0.928 100 A CB -0.766 17.581 19.000 -1.088 0.000 1.006 100 A HN 0.757 nan 8.150 nan 0.000 0.520 101 G N 0.143 108.853 108.800 -0.151 0.000 2.814 101 G HA2 -0.103 3.857 3.960 0.000 0.000 0.677 101 G HA3 -0.103 3.857 3.960 0.000 0.000 0.677 101 G C -0.055 174.779 174.900 -0.109 0.000 1.429 101 G CA -0.213 44.829 45.100 -0.097 0.000 0.868 101 G HN 1.085 nan 8.290 nan 0.000 0.553 102 N N -0.750 117.903 118.700 -0.078 0.000 2.708 102 N HA 0.003 4.744 4.740 0.000 0.000 0.251 102 N C 1.609 177.065 175.510 -0.089 0.000 1.017 102 N CA 2.311 55.316 53.050 -0.074 0.000 0.742 102 N CB -0.901 37.545 38.487 -0.068 0.000 0.943 102 N HN 2.528 nan 8.380 nan 0.000 0.539 103 G N -1.625 107.120 108.800 -0.092 0.000 2.159 103 G HA2 -0.367 3.593 3.960 0.000 0.000 0.256 103 G HA3 -0.367 3.593 3.960 0.000 0.000 0.256 103 G C 0.048 174.874 174.900 -0.124 0.000 0.977 103 G CA 0.855 45.897 45.100 -0.097 0.000 0.652 103 G HN 0.509 nan 8.290 nan 0.000 0.531 104 K N 0.010 120.317 120.400 -0.156 0.000 2.306 104 K HA 0.723 5.043 4.320 0.000 0.000 0.236 104 K C 0.068 176.520 176.600 -0.247 0.000 1.013 104 K CA -0.096 56.068 56.287 -0.205 0.000 0.857 104 K CB 1.834 34.192 32.500 -0.236 0.000 1.214 104 K HN 0.399 nan 8.250 nan 0.000 0.449 105 S N 0.050 115.592 115.700 -0.263 0.000 2.566 105 S HA 0.489 4.959 4.470 0.000 0.000 0.298 105 S C -1.049 173.366 174.600 -0.308 0.000 1.083 105 S CA -0.884 57.168 58.200 -0.246 0.000 0.978 105 S CB 0.520 63.641 63.200 -0.131 0.000 1.073 105 S HN 0.375 nan 8.310 nan 0.000 0.491 106 Y N 1.172 121.446 120.300 -0.043 0.000 2.310 106 Y HA 0.518 5.069 4.550 0.000 0.000 0.326 106 Y C 0.213 176.114 175.900 0.003 0.000 1.151 106 Y CA -0.704 57.383 58.100 -0.022 0.000 1.195 106 Y CB 0.950 39.412 38.460 0.002 0.000 1.210 106 Y HN 0.747 nan 8.280 nan 0.000 0.483 107 N N 0.238 119.064 118.700 0.210 0.000 2.371 107 N HA 0.482 5.222 4.740 0.000 0.000 0.291 107 N C -0.391 175.273 175.510 0.257 0.000 1.053 107 N CA -0.660 52.502 53.050 0.187 0.000 0.870 107 N CB 1.748 40.319 38.487 0.140 0.000 1.503 107 N HN 0.798 nan 8.380 nan 0.000 0.485 108 G N 0.881 109.784 108.800 0.171 0.000 2.527 108 G HA2 0.565 4.525 3.960 0.000 0.000 0.248 108 G HA3 0.565 4.525 3.960 0.000 0.000 0.248 108 G C -0.528 174.438 174.900 0.111 0.000 1.231 108 G CA -0.074 45.096 45.100 0.116 0.000 0.838 108 G HN 0.632 nan 8.290 nan 0.000 0.570 109 I N 1.240 121.826 120.570 0.027 0.000 2.753 109 I HA 0.516 4.686 4.170 0.000 0.000 0.291 109 I C -1.018 175.080 176.117 -0.033 0.000 1.425 109 I CA -1.235 60.029 61.300 -0.059 0.000 1.039 109 I CB 1.999 39.792 38.000 -0.345 0.000 1.349 109 I HN 0.635 nan 8.210 nan 0.000 0.430 110 I N 3.741 124.285 120.570 -0.044 0.000 2.646 110 I HA 0.811 4.982 4.170 0.000 0.000 0.299 110 I C -0.705 175.408 176.117 -0.007 0.000 1.036 110 I CA -0.277 61.025 61.300 0.004 0.000 1.074 110 I CB 2.298 40.283 38.000 -0.026 0.000 1.258 110 I HN 0.620 nan 8.210 nan 0.000 0.430 111 T N 0.873 115.466 114.554 0.065 0.000 2.907 111 T HA 0.569 4.919 4.350 0.000 0.000 0.292 111 T C -0.044 174.793 174.700 0.228 0.000 1.043 111 T CA -0.641 61.498 62.100 0.065 0.000 1.003 111 T CB 1.507 70.332 68.868 -0.073 0.000 1.084 111 T HN 0.864 nan 8.240 nan 0.000 0.483 112 S N 1.278 117.117 115.700 0.232 0.000 2.564 112 S HA 0.306 4.776 4.470 0.000 0.000 0.278 112 S C 0.794 175.365 174.600 -0.048 0.000 1.333 112 S CA -0.824 57.447 58.200 0.118 0.000 1.048 112 S CB 0.866 64.112 63.200 0.076 0.000 0.900 112 S HN 0.800 nan 8.310 nan 0.000 0.505 113 K N 1.297 121.599 120.400 -0.163 0.000 2.365 113 K HA 0.117 4.438 4.320 0.000 0.000 0.197 113 K C 0.078 176.600 176.600 -0.131 0.000 1.042 113 K CA 0.449 56.651 56.287 -0.141 0.000 0.987 113 K CB -0.018 32.378 32.500 -0.173 0.000 0.779 113 K HN 0.595 nan 8.250 nan 0.000 0.484 114 N N 1.142 119.748 118.700 -0.156 0.000 2.319 114 N HA 0.190 4.930 4.740 0.000 0.000 0.305 114 N C -0.857 174.612 175.510 -0.068 0.000 1.103 114 N CA -0.414 52.567 53.050 -0.115 0.000 0.815 114 N CB 1.931 40.332 38.487 -0.143 0.000 1.288 114 N HN -0.111 nan 8.380 nan 0.000 0.493 115 K N 0.993 121.371 120.400 -0.036 0.000 2.087 115 K HA 0.552 4.872 4.320 0.000 0.000 0.255 115 K C 0.160 176.776 176.600 0.026 0.000 0.988 115 K CA -0.496 55.795 56.287 0.006 0.000 0.915 115 K CB 1.252 33.761 32.500 0.014 0.000 1.043 115 K HN 0.546 nan 8.250 nan 0.000 0.457 116 I N -2.101 118.522 120.570 0.089 0.000 2.957 116 I HA 0.523 4.693 4.170 0.000 0.000 0.310 116 I C -0.939 175.260 176.117 0.137 0.000 1.063 116 I CA -0.936 60.429 61.300 0.107 0.000 1.033 116 I CB 2.081 40.185 38.000 0.174 0.000 1.230 116 I HN 0.536 nan 8.210 nan 0.000 0.447 117 Q N 1.948 121.710 119.800 -0.063 0.000 2.435 117 Q HA 0.325 4.665 4.340 0.000 0.000 0.282 117 Q C -1.645 173.870 176.000 -0.809 0.000 1.020 117 Q CA -0.903 54.657 55.803 -0.405 0.000 0.820 117 Q CB 2.501 31.063 28.738 -0.294 0.000 1.436 117 Q HN 0.699 nan 8.270 nan 0.000 0.395 118 Y N 1.095 120.466 120.300 -1.548 0.000 2.652 118 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 118 Y C -2.344 173.279 175.900 -0.461 0.000 1.254 118 Y CA -1.447 55.959 58.100 -1.157 0.000 1.480 118 Y CB -0.462 37.175 38.460 -1.373 0.000 1.345 118 Y HN 0.325 nan 8.280 nan 0.000 0.617 119 P HA 0.301 nan 4.420 nan 0.000 0.280 119 P C -1.210 176.199 177.300 0.182 0.000 1.244 119 P CA -0.296 62.858 63.100 0.091 0.000 0.784 119 P CB 1.904 33.748 31.700 0.239 0.000 0.913 120 V N 4.489 124.615 119.914 0.354 0.000 2.924 120 V HA 0.369 4.489 4.120 0.000 0.000 0.300 120 V C -2.010 174.386 176.094 0.503 0.000 1.227 120 V CA -0.812 61.713 62.300 0.375 0.000 0.954 120 V CB 2.131 34.069 31.823 0.193 0.000 1.055 120 V HN 0.470 nan 8.190 nan 0.000 0.429 121 Y N 7.899 128.315 120.300 0.192 0.000 2.331 121 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 121 Y C -0.099 175.840 175.900 0.064 0.000 0.992 121 Y CA -0.761 57.322 58.100 -0.029 0.000 1.121 121 Y CB 1.613 39.671 38.460 -0.670 0.000 1.184 121 Y HN 0.753 nan 8.280 nan 0.000 0.469 122 M N 4.736 124.034 119.600 -0.504 0.000 2.393 122 M HA 0.642 5.122 4.480 0.000 0.000 0.299 122 M C -1.890 174.311 176.300 -0.164 0.000 1.103 122 M CA -0.721 54.488 55.300 -0.152 0.000 0.910 122 M CB 2.669 35.338 32.600 0.114 0.000 1.659 122 M HN 0.718 nan 8.290 nan 0.000 0.445 123 E N 3.904 124.163 120.200 0.099 0.000 2.335 123 E HA 0.677 5.028 4.350 0.000 0.000 0.280 123 E C -1.891 174.791 176.600 0.137 0.000 0.918 123 E CA -0.772 55.742 56.400 0.190 0.000 0.765 123 E CB 2.961 32.788 29.700 0.213 0.000 1.218 123 E HN 0.912 nan 8.360 nan 0.000 0.425 124 I N 0.056 120.612 120.570 -0.023 0.000 2.797 124 I HA 0.604 4.774 4.170 0.000 0.000 0.307 124 I C -0.957 174.927 176.117 -0.390 0.000 1.033 124 I CA -0.998 60.137 61.300 -0.277 0.000 1.071 124 I CB 1.989 39.685 38.000 -0.507 0.000 1.255 124 I HN 0.320 nan 8.210 nan 0.000 0.445 125 K N 3.722 123.626 120.400 -0.827 0.000 2.307 125 K HA 0.829 5.149 4.320 0.000 0.000 0.263 125 K C -1.293 175.198 176.600 -0.181 0.000 0.973 125 K CA -0.375 55.500 56.287 -0.687 0.000 0.846 125 K CB 1.527 33.185 32.500 -1.403 0.000 1.100 125 K HN 0.974 nan 8.250 nan 0.000 0.438 126 A N 3.782 126.704 122.820 0.171 0.000 2.606 126 A HA 0.489 4.809 4.320 0.000 0.000 0.293 126 A C -1.771 175.952 177.584 0.231 0.000 1.082 126 A CA -0.884 51.297 52.037 0.240 0.000 0.685 126 A CB 1.646 20.768 19.000 0.202 0.000 1.284 126 A HN 0.676 nan 8.150 nan 0.000 0.408 127 K N 2.038 122.421 120.400 -0.028 0.000 2.502 127 K HA 0.577 4.897 4.320 0.000 0.000 0.254 127 K C -0.322 176.412 176.600 0.223 0.000 0.947 127 K CA -0.627 55.598 56.287 -0.103 0.000 0.834 127 K CB 0.717 32.766 32.500 -0.751 0.000 1.112 127 K HN 0.811 nan 8.250 nan 0.000 0.427 128 I N 1.138 121.841 120.570 0.223 0.000 2.938 128 I HA 0.187 4.358 4.170 0.000 0.000 0.285 128 I C 0.110 176.258 176.117 0.052 0.000 1.182 128 I CA -0.647 60.680 61.300 0.045 0.000 1.388 128 I CB 0.618 38.546 38.000 -0.121 0.000 1.390 128 I HN 0.551 nan 8.210 nan 0.000 0.600 129 M N 2.932 122.514 119.600 -0.030 0.000 2.232 129 M HA 0.051 4.531 4.480 0.000 0.000 0.321 129 M C 0.177 176.489 176.300 0.021 0.000 1.101 129 M CA 0.215 55.515 55.300 0.001 0.000 1.181 129 M CB 0.046 32.619 32.600 -0.045 0.000 1.432 129 M HN 0.560 nan 8.290 nan 0.000 0.457 130 D N 2.535 122.959 120.400 0.040 0.000 2.713 130 D HA 0.117 4.758 4.640 0.000 0.000 0.229 130 D C -0.837 175.478 176.300 0.026 0.000 1.136 130 D CA 0.203 54.230 54.000 0.045 0.000 1.010 130 D CB 0.218 41.050 40.800 0.054 0.000 1.084 130 D HN 0.337 nan 8.370 nan 0.000 0.495 131 Q N 0.004 119.811 119.800 0.011 0.000 2.495 131 Q HA 0.187 4.527 4.340 0.000 0.000 0.287 131 Q C 1.091 177.090 176.000 -0.001 0.000 1.078 131 Q CA -0.737 55.062 55.803 -0.006 0.000 0.793 131 Q CB 1.826 30.547 28.738 -0.029 0.000 1.459 131 Q HN 0.087 nan 8.270 nan 0.000 0.422 132 V N -1.848 118.054 119.914 -0.020 0.000 3.217 132 V HA 0.130 4.251 4.120 0.000 0.000 0.264 132 V C 0.954 177.045 176.094 -0.006 0.000 1.135 132 V CA 0.526 62.810 62.300 -0.027 0.000 1.142 132 V CB -0.591 31.177 31.823 -0.092 0.000 0.754 132 V HN 0.460 nan 8.190 nan 0.000 0.484 133 L N 1.945 123.143 121.223 -0.041 0.000 2.485 133 L HA 0.416 4.756 4.340 0.000 0.000 0.275 133 L C 1.058 177.835 176.870 -0.155 0.000 1.207 133 L CA 0.425 55.221 54.840 -0.072 0.000 0.855 133 L CB 0.024 42.029 42.059 -0.089 0.000 1.114 133 L HN 0.333 nan 8.230 nan 0.000 0.485 134 A N 3.285 125.967 122.820 -0.231 0.000 2.462 134 A HA 0.329 4.649 4.320 0.000 0.000 0.243 134 A C -0.255 177.066 177.584 -0.439 0.000 1.076 134 A CA -0.340 51.339 52.037 -0.595 0.000 0.773 134 A CB -0.066 18.683 19.000 -0.418 0.000 1.010 134 A HN 0.766 nan 8.150 nan 0.000 0.493 135 N N 0.138 118.475 118.700 -0.605 0.000 2.399 135 N HA 0.673 5.413 4.740 0.000 0.000 0.284 135 N C -0.838 174.327 175.510 -0.575 0.000 1.025 135 N CA 0.100 52.690 53.050 -0.766 0.000 0.885 135 N CB 1.905 39.527 38.487 -1.442 0.000 1.339 135 N HN 0.894 nan 8.380 nan 0.000 0.487 136 A N 1.144 123.881 122.820 -0.138 0.000 2.556 136 A HA 0.773 5.093 4.320 0.000 0.000 0.294 136 A C -1.885 176.025 177.584 0.544 0.000 1.091 136 A CA -0.591 51.511 52.037 0.107 0.000 0.704 136 A CB 1.415 20.391 19.000 -0.040 0.000 1.300 136 A HN 0.437 nan 8.150 nan 0.000 0.406 137 F N 3.643 123.788 119.950 0.326 0.000 2.553 137 F HA 0.781 5.308 4.527 0.000 0.000 0.335 137 F C -1.320 174.713 175.800 0.388 0.000 1.148 137 F CA -1.566 56.627 58.000 0.321 0.000 0.963 137 F CB 1.022 40.129 39.000 0.178 0.000 1.217 137 F HN 0.736 nan 8.300 nan 0.000 0.441 138 W N 3.738 125.015 121.300 -0.039 0.000 3.025 138 W HA 0.660 5.320 4.660 0.000 0.000 0.343 138 W C -1.725 174.736 176.519 -0.097 0.000 1.246 138 W CA -0.785 56.477 57.345 -0.138 0.000 1.178 138 W CB 0.515 29.974 29.460 -0.002 0.000 1.463 138 W HN 0.678 nan 8.180 nan 0.000 0.578 139 T N -0.274 114.295 114.554 0.026 0.000 2.908 139 T HA 0.787 5.138 4.350 0.000 0.000 0.290 139 T C -1.558 173.142 174.700 -0.001 0.000 1.034 139 T CA -0.688 61.349 62.100 -0.105 0.000 1.010 139 T CB 2.366 71.144 68.868 -0.150 0.000 1.068 139 T HN 0.731 nan 8.240 nan 0.000 0.481 140 L N 2.009 123.179 121.223 -0.089 0.000 2.565 140 L HA 0.570 4.910 4.340 0.000 0.000 0.261 140 L C 0.168 177.019 176.870 -0.031 0.000 0.932 140 L CA -0.146 54.700 54.840 0.010 0.000 0.878 140 L CB 2.214 44.285 42.059 0.020 0.000 1.333 140 L HN 1.160 nan 8.230 nan 0.000 0.409 141 T N -0.566 114.005 114.554 0.027 0.000 2.860 141 T HA 0.205 4.555 4.350 0.000 0.000 0.299 141 T C 0.693 175.388 174.700 -0.008 0.000 1.045 141 T CA -0.297 61.816 62.100 0.022 0.000 1.071 141 T CB 0.618 69.522 68.868 0.061 0.000 0.985 141 T HN 0.600 nan 8.240 nan 0.000 0.537 142 D N 1.211 121.603 120.400 -0.014 0.000 2.133 142 D HA -0.134 4.506 4.640 0.000 0.000 0.195 142 D C 1.709 178.003 176.300 -0.010 0.000 0.997 142 D CA 1.787 55.771 54.000 -0.027 0.000 0.840 142 D CB -0.385 40.405 40.800 -0.016 0.000 0.947 142 D HN 0.900 nan 8.370 nan 0.000 0.452 143 D N 0.143 120.552 120.400 0.014 0.000 2.363 143 D HA -0.108 4.532 4.640 0.000 0.000 0.220 143 D C 0.155 176.468 176.300 0.022 0.000 0.994 143 D CA 0.251 54.264 54.000 0.021 0.000 0.890 143 D CB -0.479 40.342 40.800 0.036 0.000 0.906 143 D HN 0.249 nan 8.370 nan 0.000 0.530 144 E N -1.577 118.637 120.200 0.023 0.000 2.868 144 E HA -0.236 4.114 4.350 0.000 0.000 0.278 144 E C 0.496 177.143 176.600 0.078 0.000 1.009 144 E CA 1.041 57.445 56.400 0.008 0.000 0.856 144 E CB -2.160 27.492 29.700 -0.080 0.000 1.428 144 E HN 0.654 nan 8.360 nan 0.000 0.423 145 T N -3.419 111.238 114.554 0.172 0.000 3.037 145 T HA 0.067 4.417 4.350 0.000 0.000 0.252 145 T C 0.637 175.551 174.700 0.356 0.000 1.073 145 T CA 0.146 62.418 62.100 0.287 0.000 1.091 145 T CB 0.364 69.336 68.868 0.174 0.000 0.935 145 T HN 0.136 nan 8.240 nan 0.000 0.488 146 Q N 0.804 120.763 119.800 0.265 0.000 2.321 146 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 146 Q C -1.361 174.753 176.000 0.190 0.000 1.032 146 Q CA -0.510 55.406 55.803 0.188 0.000 0.784 146 Q CB 2.669 31.454 28.738 0.078 0.000 1.264 146 Q HN 0.503 nan 8.270 nan 0.000 0.448 147 E N 3.522 123.848 120.200 0.208 0.000 2.275 147 E HA 0.484 4.834 4.350 0.000 0.000 0.270 147 E C -1.486 175.193 176.600 0.131 0.000 0.882 147 E CA -0.546 56.000 56.400 0.244 0.000 0.758 147 E CB 1.411 31.373 29.700 0.437 0.000 1.195 147 E HN 0.554 nan 8.360 nan 0.000 0.419 148 I N 3.535 124.122 120.570 0.028 0.000 2.406 148 I HA 0.270 4.440 4.170 0.000 0.000 0.290 148 I C -0.841 175.313 176.117 0.062 0.000 0.999 148 I CA -0.836 60.442 61.300 -0.037 0.000 1.124 148 I CB 1.682 39.489 38.000 -0.322 0.000 1.289 148 I HN 0.416 nan 8.210 nan 0.000 0.441 149 D N 7.651 128.104 120.400 0.088 0.000 2.485 149 D HA 0.234 4.874 4.640 0.000 0.000 0.221 149 D C 1.039 177.374 176.300 0.058 0.000 1.112 149 D CA -0.234 53.798 54.000 0.052 0.000 0.911 149 D CB 1.732 42.495 40.800 -0.061 0.000 1.019 149 D HN 0.351 nan 8.370 nan 0.000 0.516 150 I N 1.552 122.107 120.570 -0.025 0.000 2.226 150 I HA -0.216 3.954 4.170 0.000 0.000 0.245 150 I C 0.933 177.126 176.117 0.126 0.000 1.100 150 I CA 1.413 62.734 61.300 0.034 0.000 1.374 150 I CB -0.253 37.569 38.000 -0.296 0.000 1.057 150 I HN 0.417 nan 8.210 nan 0.000 0.413 151 M N -1.700 117.915 119.600 0.024 0.000 2.471 151 M HA 0.564 5.044 4.480 0.000 0.000 0.284 151 M C -0.940 175.259 176.300 -0.168 0.000 1.203 151 M CA -0.920 54.297 55.300 -0.138 0.000 0.915 151 M CB 1.917 34.319 32.600 -0.329 0.000 1.734 151 M HN -0.040 nan 8.290 nan 0.000 0.485 152 E N 0.788 120.841 120.200 -0.246 0.000 2.294 152 E HA 0.700 5.050 4.350 0.000 0.000 0.272 152 E C -1.423 175.025 176.600 -0.254 0.000 0.896 152 E CA -0.505 55.751 56.400 -0.241 0.000 0.802 152 E CB 1.660 31.291 29.700 -0.115 0.000 1.267 152 E HN 1.131 nan 8.360 nan 0.000 0.406 153 G N 2.557 111.113 108.800 -0.408 0.000 2.473 153 G HA2 0.570 4.530 3.960 0.000 0.000 0.321 153 G HA3 0.570 4.530 3.960 0.000 0.000 0.321 153 G C -1.651 172.999 174.900 -0.417 0.000 1.200 153 G CA -0.466 44.483 45.100 -0.253 0.000 0.963 153 G HN 0.398 nan 8.290 nan 0.000 0.483 154 Y N 0.224 120.581 120.300 0.095 0.000 2.445 154 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 154 Y C 1.120 177.083 175.900 0.104 0.000 1.037 154 Y CA -0.485 57.660 58.100 0.075 0.000 1.296 154 Y CB 2.151 40.681 38.460 0.118 0.000 1.099 154 Y HN 0.662 nan 8.280 nan 0.000 0.496 155 G N 0.604 109.487 108.800 0.137 0.000 2.464 155 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 155 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 155 G C 0.688 175.670 174.900 0.136 0.000 1.138 155 G CA 0.297 45.483 45.100 0.142 0.000 0.793 155 G HN 0.452 nan 8.290 nan 0.000 0.539 156 S N 0.209 115.974 115.700 0.108 0.000 2.545 156 S HA 0.226 4.697 4.470 0.000 0.000 0.275 156 S C 0.945 175.601 174.600 0.094 0.000 1.299 156 S CA -0.552 57.696 58.200 0.080 0.000 1.048 156 S CB 0.935 64.160 63.200 0.041 0.000 0.938 156 S HN 0.150 nan 8.310 nan 0.000 0.496 157 D N 3.033 123.482 120.400 0.080 0.000 2.263 157 D HA -0.076 4.564 4.640 0.000 0.000 0.208 157 D C 1.792 178.128 176.300 0.060 0.000 0.971 157 D CA 0.780 54.828 54.000 0.081 0.000 0.867 157 D CB -0.096 40.742 40.800 0.063 0.000 0.929 157 D HN 0.595 nan 8.370 nan 0.000 0.492 158 R N 0.325 120.845 120.500 0.034 0.000 2.193 158 R HA -0.045 4.295 4.340 0.000 0.000 0.229 158 R C 1.867 178.159 176.300 -0.014 0.000 1.110 158 R CA 1.107 57.211 56.100 0.006 0.000 0.988 158 R CB -0.144 30.150 30.300 -0.009 0.000 0.871 158 R HN 0.127 nan 8.270 nan 0.000 0.458 159 G N -0.691 108.104 108.800 -0.008 0.000 2.985 159 G HA2 0.268 4.228 3.960 0.000 0.000 0.209 159 G HA3 0.268 4.228 3.960 0.000 0.000 0.209 159 G C 0.014 174.939 174.900 0.041 0.000 1.165 159 G CA 0.376 45.435 45.100 -0.067 0.000 0.776 159 G HN 0.543 nan 8.290 nan 0.000 0.541 160 G N -0.669 108.206 108.800 0.125 0.000 3.233 160 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 160 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 160 G C 0.669 175.721 174.900 0.253 0.000 1.153 160 G CA 0.249 45.480 45.100 0.218 0.000 0.853 160 G HN 0.828 nan 8.290 nan 0.000 0.582 161 T N -1.393 113.268 114.554 0.179 0.000 2.849 161 T HA -0.198 4.152 4.350 0.000 0.000 0.270 161 T C 1.871 176.669 174.700 0.164 0.000 1.066 161 T CA 2.188 64.381 62.100 0.154 0.000 1.130 161 T CB -0.185 68.747 68.868 0.106 0.000 0.864 161 T HN 0.926 nan 8.240 nan 0.000 0.481 162 W N 1.131 122.410 121.300 -0.034 0.000 2.335 162 W HA -0.059 4.601 4.660 0.000 0.000 0.311 162 W C 1.549 177.926 176.519 -0.237 0.000 1.213 162 W CA 1.152 58.372 57.345 -0.209 0.000 1.274 162 W CB -0.415 28.786 29.460 -0.431 0.000 1.148 162 W HN 0.222 nan 8.180 nan 0.000 0.498 163 F N 0.057 120.164 119.950 0.261 0.000 2.163 163 F HA -0.035 4.492 4.527 0.000 0.000 0.297 163 F C 2.543 178.479 175.800 0.227 0.000 1.094 163 F CA 1.579 59.696 58.000 0.195 0.000 1.290 163 F CB -1.471 37.605 39.000 0.126 0.000 1.017 163 F HN -0.073 nan 8.300 nan 0.000 0.483 164 A N -0.415 122.620 122.820 0.357 0.000 2.024 164 A HA -0.230 4.090 4.320 0.000 0.000 0.220 164 A C 1.915 179.691 177.584 0.319 0.000 1.164 164 A CA 1.634 53.852 52.037 0.302 0.000 0.643 164 A CB -0.721 18.401 19.000 0.203 0.000 0.806 164 A HN 0.520 nan 8.150 nan 0.000 0.451 165 Q N -1.254 118.683 119.800 0.228 0.000 2.280 165 Q HA 0.193 4.533 4.340 0.000 0.000 0.201 165 Q C -0.115 176.122 176.000 0.395 0.000 0.890 165 Q CA 0.033 55.949 55.803 0.189 0.000 0.947 165 Q CB 0.461 29.259 28.738 0.101 0.000 1.081 165 Q HN 0.506 nan 8.270 nan 0.000 0.502 166 R N 0.220 120.982 120.500 0.437 0.000 2.744 166 R HA 0.510 4.851 4.340 0.000 0.000 0.279 166 R C -1.328 175.119 176.300 0.244 0.000 0.977 166 R CA -0.920 55.415 56.100 0.393 0.000 0.906 166 R CB 1.573 31.864 30.300 -0.015 0.000 1.197 166 R HN -0.039 nan 8.270 nan 0.000 0.463 167 M N 2.134 121.698 119.600 -0.061 0.000 2.167 167 M HA 0.236 4.716 4.480 0.000 0.000 0.333 167 M C -0.985 175.197 176.300 -0.196 0.000 1.030 167 M CA -0.419 54.653 55.300 -0.380 0.000 0.963 167 M CB 0.987 33.003 32.600 -0.974 0.000 1.589 167 M HN 0.493 nan 8.290 nan 0.000 0.431 168 H N 5.758 124.536 119.070 -0.485 0.000 2.690 168 H HA 0.429 4.986 4.556 0.000 0.000 0.314 168 H C -1.497 173.495 175.328 -0.560 0.000 1.069 168 H CA -0.213 55.304 56.048 -0.885 0.000 1.436 168 H CB 0.621 29.679 29.762 -1.174 0.000 1.462 168 H HN 0.670 nan 8.280 nan 0.000 0.511 169 L N 4.910 125.669 121.223 -0.774 0.000 2.342 169 L HA 0.313 4.653 4.340 0.000 0.000 0.276 169 L C -0.196 176.136 176.870 -0.896 0.000 0.997 169 L CA -0.251 54.090 54.840 -0.831 0.000 0.838 169 L CB 1.591 43.068 42.059 -0.970 0.000 1.224 169 L HN 0.483 nan 8.230 nan 0.000 0.416 170 S N 1.213 116.531 115.700 -0.637 0.000 2.757 170 S HA 0.674 5.144 4.470 0.000 0.000 0.285 170 S C -1.859 172.697 174.600 -0.075 0.000 1.196 170 S CA -0.518 57.394 58.200 -0.479 0.000 0.856 170 S CB 1.641 64.337 63.200 -0.840 0.000 1.212 170 S HN 0.847 nan 8.310 nan 0.000 0.516 171 H N -0.057 118.907 119.070 -0.176 0.000 3.003 171 H HA 0.508 5.064 4.556 0.000 0.000 0.327 171 H C -1.885 173.366 175.328 -0.128 0.000 1.353 171 H CA -0.648 55.370 56.048 -0.050 0.000 1.142 171 H CB 0.718 30.447 29.762 -0.056 0.000 1.864 171 H HN 0.728 nan 8.280 nan 0.000 0.529 172 H N 0.859 119.868 119.070 -0.101 0.000 2.895 172 H HA 0.358 4.914 4.556 0.000 0.000 0.373 172 H C -0.544 174.680 175.328 -0.173 0.000 1.174 172 H CA -0.528 55.310 56.048 -0.351 0.000 1.144 172 H CB 2.820 32.191 29.762 -0.653 0.000 1.793 172 H HN 0.775 nan 8.280 nan 0.000 0.551 173 T N 0.056 114.568 114.554 -0.070 0.000 2.824 173 T HA 0.615 4.966 4.350 0.000 0.000 0.282 173 T C -0.862 173.802 174.700 -0.060 0.000 0.993 173 T CA -0.715 61.416 62.100 0.052 0.000 0.967 173 T CB 0.725 69.708 68.868 0.191 0.000 0.960 173 T HN 0.238 nan 8.240 nan 0.000 0.441 174 F N 1.608 121.641 119.950 0.138 0.000 2.532 174 F HA 0.625 5.152 4.527 0.000 0.000 0.321 174 F C 0.180 175.878 175.800 -0.170 0.000 1.089 174 F CA -1.469 56.476 58.000 -0.092 0.000 0.926 174 F CB 1.662 40.614 39.000 -0.081 0.000 1.168 174 F HN 0.478 nan 8.300 nan 0.000 0.459 175 I N 3.795 124.236 120.570 -0.216 0.000 2.396 175 I HA 0.409 4.579 4.170 0.000 0.000 0.292 175 I C -0.094 175.978 176.117 -0.075 0.000 0.999 175 I CA -0.702 60.508 61.300 -0.149 0.000 1.310 175 I CB 0.800 38.650 38.000 -0.250 0.000 1.404 175 I HN 0.428 nan 8.210 nan 0.000 0.496 176 R N 4.830 125.334 120.500 0.007 0.000 2.664 176 R HA 0.358 4.698 4.340 0.000 0.000 0.286 176 R C -0.503 175.824 176.300 0.045 0.000 0.967 176 R CA -0.933 55.200 56.100 0.054 0.000 0.933 176 R CB 1.296 31.619 30.300 0.040 0.000 1.146 176 R HN 0.659 nan 8.270 nan 0.000 0.468 177 N N 1.100 119.840 118.700 0.067 0.000 2.648 177 N HA -0.110 4.630 4.740 0.000 0.000 0.265 177 N C -2.220 173.311 175.510 0.035 0.000 1.100 177 N CA 0.426 53.503 53.050 0.045 0.000 0.715 177 N CB -1.136 37.368 38.487 0.028 0.000 0.881 177 N HN 0.514 nan 8.380 nan 0.000 0.548 178 P HA 0.400 nan 4.420 nan 0.000 0.280 178 P C -0.380 176.978 177.300 0.097 0.000 1.272 178 P CA -0.633 62.511 63.100 0.073 0.000 0.819 178 P CB 0.683 32.418 31.700 0.059 0.000 1.122 179 F N 0.709 120.651 119.950 -0.014 0.000 2.420 179 F HA 0.419 4.946 4.527 0.000 0.000 0.352 179 F C -0.476 175.330 175.800 0.011 0.000 1.108 179 F CA 0.542 58.540 58.000 -0.002 0.000 1.162 179 F CB 0.734 39.729 39.000 -0.008 0.000 1.118 179 F HN 0.146 nan 8.300 nan 0.000 0.510 180 T N 5.317 119.493 114.554 -0.631 0.000 2.971 180 T HA 0.195 4.545 4.350 0.000 0.000 0.304 180 T C -1.717 172.558 174.700 -0.708 0.000 1.038 180 T CA -0.699 61.073 62.100 -0.547 0.000 1.007 180 T CB 1.339 69.985 68.868 -0.370 0.000 1.055 180 T HN 0.497 nan 8.240 nan 0.000 0.451 181 D N 1.525 121.664 120.400 -0.436 0.000 2.256 181 D HA 0.426 5.067 4.640 0.000 0.000 0.246 181 D C -1.443 174.860 176.300 0.005 0.000 1.042 181 D CA -0.439 53.428 54.000 -0.222 0.000 0.841 181 D CB 1.026 41.855 40.800 0.049 0.000 1.223 181 D HN 0.467 nan 8.370 nan 0.000 0.470 182 Y N 3.068 123.284 120.300 -0.140 0.000 2.376 182 Y HA 0.407 4.958 4.550 0.000 0.000 0.340 182 Y C -1.173 174.469 175.900 -0.430 0.000 0.965 182 Y CA -0.606 57.384 58.100 -0.183 0.000 1.078 182 Y CB 1.166 39.503 38.460 -0.205 0.000 1.193 182 Y HN 0.447 nan 8.280 nan 0.000 0.452 183 Q N 6.713 125.650 119.800 -1.439 0.000 2.416 183 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 183 Q C -3.168 171.935 176.000 -1.495 0.000 1.067 183 Q CA -2.598 52.236 55.803 -1.614 0.000 0.809 183 Q CB 2.929 30.849 28.738 -1.364 0.000 1.418 183 Q HN 0.381 nan 8.270 nan 0.000 0.411 184 P HA 0.021 nan 4.420 nan 0.000 0.268 184 P C -0.348 176.768 177.300 -0.307 0.000 1.205 184 P CA 0.087 62.898 63.100 -0.482 0.000 0.771 184 P CB 0.623 32.166 31.700 -0.262 0.000 0.858 185 M N 0.561 120.074 119.600 -0.145 0.000 2.347 185 M HA 0.155 4.635 4.480 0.000 0.000 0.324 185 M C 1.106 177.424 176.300 0.031 0.000 1.028 185 M CA -0.056 55.215 55.300 -0.048 0.000 0.988 185 M CB 0.571 33.135 32.600 -0.059 0.000 1.528 185 M HN 0.389 nan 8.290 nan 0.000 0.550 186 G N 0.888 109.704 108.800 0.027 0.000 2.559 186 G HA2 -0.014 3.946 3.960 0.000 0.000 0.235 186 G HA3 -0.014 3.946 3.960 0.000 0.000 0.235 186 G C 0.343 175.316 174.900 0.122 0.000 1.266 186 G CA -0.223 44.913 45.100 0.059 0.000 0.847 186 G HN 0.230 nan 8.290 nan 0.000 0.583 187 D N 1.442 121.917 120.400 0.125 0.000 2.218 187 D HA -0.118 4.523 4.640 0.000 0.000 0.204 187 D C 2.535 178.962 176.300 0.211 0.000 0.976 187 D CA 1.342 55.454 54.000 0.186 0.000 0.853 187 D CB -0.095 40.782 40.800 0.130 0.000 0.939 187 D HN 0.444 nan 8.370 nan 0.000 0.481 188 A N 0.521 123.425 122.820 0.140 0.000 2.209 188 A HA -0.077 4.243 4.320 0.000 0.000 0.212 188 A C 2.133 179.764 177.584 0.080 0.000 1.158 188 A CA 1.540 53.651 52.037 0.123 0.000 0.742 188 A CB -0.706 18.345 19.000 0.086 0.000 0.790 188 A HN 0.324 nan 8.150 nan 0.000 0.472 189 T N -5.115 109.481 114.554 0.071 0.000 3.113 189 T HA -0.039 4.311 4.350 0.000 0.000 0.263 189 T C 0.021 174.651 174.700 -0.117 0.000 1.143 189 T CA 0.183 62.230 62.100 -0.087 0.000 1.090 189 T CB -0.451 68.352 68.868 -0.108 0.000 0.922 189 T HN 0.452 nan 8.240 nan 0.000 0.521 190 W N 1.421 122.804 121.300 0.139 0.000 2.336 190 W HA 0.541 5.201 4.660 0.000 0.000 0.315 190 W C -0.895 175.675 176.519 0.084 0.000 1.016 190 W CA -1.760 55.660 57.345 0.124 0.000 1.318 190 W CB 0.538 30.071 29.460 0.122 0.000 1.247 190 W HN 0.069 nan 8.180 nan 0.000 0.414 191 Y N 4.532 124.914 120.300 0.137 0.000 2.350 191 Y HA 0.305 4.855 4.550 0.000 0.000 0.340 191 Y C -0.880 175.228 175.900 0.346 0.000 1.006 191 Y CA -1.337 56.864 58.100 0.169 0.000 1.166 191 Y CB 0.324 38.831 38.460 0.078 0.000 1.168 191 Y HN 0.394 nan 8.280 nan 0.000 0.502 192 Y N 6.231 126.249 120.300 -0.470 0.000 2.342 192 Y HA 0.315 4.866 4.550 0.000 0.000 0.334 192 Y C -0.348 175.243 175.900 -0.515 0.000 1.067 192 Y CA -1.019 56.883 58.100 -0.329 0.000 1.128 192 Y CB 0.967 39.258 38.460 -0.283 0.000 1.200 192 Y HN 0.721 nan 8.280 nan 0.000 0.464 193 N N 3.514 121.815 118.700 -0.665 0.000 2.806 193 N HA 0.218 4.958 4.740 0.000 0.000 0.315 193 N C 0.602 175.646 175.510 -0.776 0.000 1.738 193 N CA 0.515 53.185 53.050 -0.634 0.000 0.993 193 N CB -0.225 37.834 38.487 -0.713 0.000 1.324 193 N HN 0.997 nan 8.380 nan 0.000 0.493 194 G N -0.093 108.101 108.800 -1.010 0.000 2.166 194 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 194 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 194 G C 0.952 175.475 174.900 -0.628 0.000 0.986 194 G CA 0.459 45.150 45.100 -0.682 0.000 0.683 194 G HN 1.333 nan 8.290 nan 0.000 0.527 195 G N -2.699 105.530 108.800 -0.951 0.000 2.213 195 G HA2 -0.070 3.890 3.960 0.000 0.000 0.226 195 G HA3 -0.070 3.890 3.960 0.000 0.000 0.226 195 G C 0.410 175.142 174.900 -0.280 0.000 0.992 195 G CA 0.569 45.462 45.100 -0.345 0.000 0.632 195 G HN 1.616 nan 8.290 nan 0.000 0.511 196 T N 4.568 118.890 114.554 -0.386 0.000 2.817 196 T HA 0.470 4.820 4.350 0.000 0.000 0.295 196 T C -1.967 172.504 174.700 -0.382 0.000 0.958 196 T CA -0.120 61.788 62.100 -0.321 0.000 1.157 196 T CB 1.554 70.214 68.868 -0.346 0.000 0.898 196 T HN 0.237 nan 8.240 nan 0.000 0.536 197 P HA 0.104 nan 4.420 nan 0.000 0.271 197 P C -0.047 177.179 177.300 -0.124 0.000 1.216 197 P CA -0.419 62.617 63.100 -0.107 0.000 0.771 197 P CB 0.630 32.339 31.700 0.015 0.000 0.864 198 W N 2.617 123.960 121.300 0.072 0.000 2.421 198 W HA -0.089 4.571 4.660 0.000 0.000 0.270 198 W C 2.327 178.938 176.519 0.153 0.000 1.233 198 W CA 0.652 58.063 57.345 0.109 0.000 1.226 198 W CB -0.710 28.813 29.460 0.106 0.000 1.121 198 W HN 0.429 nan 8.180 nan 0.000 0.579 199 R N 0.583 121.240 120.500 0.262 0.000 2.285 199 R HA -0.070 4.271 4.340 0.000 0.000 0.213 199 R C 1.696 178.074 176.300 0.131 0.000 1.068 199 R CA 1.559 57.765 56.100 0.175 0.000 1.004 199 R CB -0.935 29.441 30.300 0.127 0.000 0.873 199 R HN 0.148 nan 8.270 nan 0.000 0.467 200 S N -0.666 115.107 115.700 0.122 0.000 2.558 200 S HA 0.365 4.835 4.470 0.000 0.000 0.217 200 S C 0.557 175.200 174.600 0.071 0.000 0.975 200 S CA -0.119 58.126 58.200 0.075 0.000 0.912 200 S CB 0.398 63.619 63.200 0.034 0.000 0.776 200 S HN 0.507 nan 8.310 nan 0.000 0.526 201 A N -0.156 122.726 122.820 0.103 0.000 2.601 201 A HA 0.639 4.959 4.320 0.000 0.000 0.291 201 A C -1.675 175.913 177.584 0.007 0.000 1.075 201 A CA -0.955 51.099 52.037 0.027 0.000 0.671 201 A CB 0.181 19.123 19.000 -0.096 0.000 1.277 201 A HN 0.254 nan 8.150 nan 0.000 0.417 202 Y N 1.690 121.957 120.300 -0.053 0.000 2.411 202 Y HA 0.426 4.977 4.550 0.000 0.000 0.333 202 Y C 1.084 176.815 175.900 -0.282 0.000 1.186 202 Y CA 1.098 59.177 58.100 -0.035 0.000 1.381 202 Y CB 0.563 38.986 38.460 -0.063 0.000 1.273 202 Y HN 0.548 nan 8.280 nan 0.000 0.546 203 H N 1.885 121.021 119.070 0.109 0.000 2.865 203 H HA 0.450 5.006 4.556 0.000 0.000 0.372 203 H C -0.618 174.520 175.328 -0.317 0.000 1.173 203 H CA -1.171 54.792 56.048 -0.142 0.000 1.147 203 H CB 1.778 31.357 29.762 -0.305 0.000 1.805 203 H HN 0.496 nan 8.280 nan 0.000 0.553 204 R N 1.567 121.984 120.500 -0.138 0.000 2.265 204 R HA 0.241 4.581 4.340 0.000 0.000 0.314 204 R C -1.058 175.159 176.300 -0.138 0.000 1.053 204 R CA -0.307 55.734 56.100 -0.097 0.000 0.931 204 R CB 0.444 30.801 30.300 0.094 0.000 1.024 204 R HN 0.401 nan 8.270 nan 0.000 0.457 205 Y N 0.811 121.219 120.300 0.180 0.000 2.345 205 Y HA 0.472 5.023 4.550 0.000 0.000 0.331 205 Y C 0.730 176.785 175.900 0.259 0.000 0.959 205 Y CA -0.700 57.531 58.100 0.219 0.000 1.204 205 Y CB 2.153 40.746 38.460 0.222 0.000 1.135 205 Y HN 0.690 nan 8.280 nan 0.000 0.477 206 G N 0.724 109.743 108.800 0.364 0.000 2.569 206 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 206 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 206 G C -1.794 173.203 174.900 0.161 0.000 1.269 206 G CA -0.876 44.335 45.100 0.184 0.000 0.959 206 G HN 0.705 nan 8.290 nan 0.000 0.478 207 C N 0.801 120.025 119.300 -0.126 0.000 2.701 207 C HA 0.651 5.111 4.460 0.000 0.000 0.336 207 C C -1.673 173.350 174.990 0.056 0.000 1.123 207 C CA -1.080 57.905 59.018 -0.055 0.000 1.326 207 C CB 0.713 28.293 27.740 -0.267 0.000 1.833 207 C HN 0.731 nan 8.230 nan 0.000 0.473 208 Y N 5.754 126.208 120.300 0.258 0.000 2.454 208 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 208 Y C -0.504 175.563 175.900 0.278 0.000 0.970 208 Y CA -1.147 57.173 58.100 0.367 0.000 1.204 208 Y CB 0.422 39.200 38.460 0.529 0.000 1.122 208 Y HN 0.873 nan 8.280 nan 0.000 0.514 209 W N 9.124 130.535 121.300 0.184 0.000 2.365 209 W HA 0.304 4.964 4.660 0.000 0.000 0.371 209 W C 0.724 177.204 176.519 -0.064 0.000 1.006 209 W CA -1.275 56.062 57.345 -0.014 0.000 1.528 209 W CB 0.351 29.824 29.460 0.022 0.000 1.497 209 W HN 0.728 nan 8.180 nan 0.000 0.367 210 K N 2.581 122.825 120.400 -0.260 0.000 2.098 210 K HA -0.022 4.298 4.320 0.000 0.000 0.203 210 K C -0.266 176.204 176.600 -0.217 0.000 1.051 210 K CA 1.711 57.644 56.287 -0.590 0.000 0.957 210 K CB 0.286 32.282 32.500 -0.840 0.000 0.738 210 K HN 0.525 nan 8.250 nan 0.000 0.447 211 D N -3.504 116.758 120.400 -0.230 0.000 2.713 211 D HA 0.142 4.782 4.640 0.000 0.000 0.306 211 D C -2.484 173.539 176.300 -0.462 0.000 1.299 211 D CA -1.356 52.355 54.000 -0.481 0.000 0.823 211 D CB 1.026 41.684 40.800 -0.237 0.000 1.353 211 D HN -0.316 nan 8.370 nan 0.000 0.447 212 P HA 0.090 nan 4.420 nan 0.000 0.225 212 P C -0.017 176.861 177.300 -0.702 0.000 1.148 212 P CA 0.918 63.686 63.100 -0.553 0.000 0.779 212 P CB -0.026 31.305 31.700 -0.615 0.000 0.780 213 F N -1.967 117.906 119.950 -0.128 0.000 2.735 213 F HA 0.269 4.796 4.527 0.000 0.000 0.308 213 F C 0.151 175.904 175.800 -0.078 0.000 1.112 213 F CA 0.032 57.976 58.000 -0.094 0.000 1.235 213 F CB 0.164 39.116 39.000 -0.080 0.000 1.027 213 F HN -0.351 nan 8.300 nan 0.000 0.528 214 T N 2.039 116.600 114.554 0.011 0.000 3.143 214 T HA 0.586 4.936 4.350 0.000 0.000 0.312 214 T C -0.750 173.935 174.700 -0.025 0.000 0.986 214 T CA -0.361 61.739 62.100 -0.001 0.000 1.024 214 T CB 1.604 70.459 68.868 -0.022 0.000 1.030 214 T HN -0.135 nan 8.240 nan 0.000 0.448 215 L N 2.688 123.894 121.223 -0.029 0.000 2.365 215 L HA 0.673 5.013 4.340 0.000 0.000 0.273 215 L C -0.085 176.757 176.870 -0.048 0.000 1.000 215 L CA -0.900 53.892 54.840 -0.081 0.000 0.819 215 L CB 2.252 44.212 42.059 -0.164 0.000 1.284 215 L HN 0.533 nan 8.230 nan 0.000 0.418 216 E N 1.781 121.945 120.200 -0.060 0.000 2.248 216 E HA 0.477 4.827 4.350 0.000 0.000 0.267 216 E C -1.801 174.722 176.600 -0.130 0.000 0.877 216 E CA -0.723 55.670 56.400 -0.012 0.000 0.759 216 E CB 2.533 32.319 29.700 0.144 0.000 1.182 216 E HN 0.308 nan 8.360 nan 0.000 0.418 217 Y N 1.202 121.424 120.300 -0.130 0.000 2.377 217 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 217 Y C -0.830 174.936 175.900 -0.224 0.000 1.011 217 Y CA -0.699 57.369 58.100 -0.053 0.000 1.093 217 Y CB 1.101 39.515 38.460 -0.077 0.000 1.201 217 Y HN 0.427 nan 8.280 nan 0.000 0.455 218 Y N 3.102 123.538 120.300 0.227 0.000 2.361 218 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 218 Y C -0.532 175.456 175.900 0.147 0.000 0.965 218 Y CA -1.207 57.001 58.100 0.179 0.000 1.091 218 Y CB 1.496 40.102 38.460 0.244 0.000 1.182 218 Y HN 0.369 nan 8.280 nan 0.000 0.450 219 I N 3.690 124.379 120.570 0.197 0.000 2.406 219 I HA 0.234 4.405 4.170 0.000 0.000 0.290 219 I C -0.688 175.537 176.117 0.180 0.000 0.999 219 I CA -0.713 60.674 61.300 0.146 0.000 1.124 219 I CB 1.738 39.790 38.000 0.087 0.000 1.289 219 I HN 0.709 nan 8.210 nan 0.000 0.441 220 D N 5.159 125.658 120.400 0.165 0.000 2.751 220 D HA -0.200 4.440 4.640 0.000 0.000 0.233 220 D C 1.123 177.527 176.300 0.173 0.000 1.149 220 D CA 1.591 55.693 54.000 0.171 0.000 0.682 220 D CB -1.021 39.895 40.800 0.194 0.000 1.068 220 D HN 1.162 nan 8.370 nan 0.000 0.429 221 G N -2.254 106.668 108.800 0.203 0.000 2.179 221 G HA2 -0.302 3.659 3.960 0.000 0.000 0.260 221 G HA3 -0.302 3.659 3.960 0.000 0.000 0.260 221 G C 0.320 175.361 174.900 0.235 0.000 0.977 221 G CA 0.307 45.515 45.100 0.180 0.000 0.641 221 G HN 0.622 nan 8.290 nan 0.000 0.533 222 V N 1.169 121.232 119.914 0.249 0.000 2.398 222 V HA 0.451 4.571 4.120 0.000 0.000 0.286 222 V C 0.763 176.967 176.094 0.183 0.000 1.026 222 V CA -0.919 61.507 62.300 0.209 0.000 0.868 222 V CB 1.780 33.691 31.823 0.147 0.000 0.982 222 V HN 0.355 nan 8.190 nan 0.000 0.443 223 K N 3.150 123.618 120.400 0.113 0.000 2.412 223 K HA 0.219 4.539 4.320 0.000 0.000 0.284 223 K C 0.685 177.208 176.600 -0.129 0.000 1.046 223 K CA 0.053 56.204 56.287 -0.227 0.000 0.999 223 K CB 1.008 33.363 32.500 -0.242 0.000 0.941 223 K HN 0.673 nan 8.250 nan 0.000 0.474 224 V N 1.412 121.214 119.914 -0.186 0.000 3.572 224 V HA 0.347 4.468 4.120 0.000 0.000 0.260 224 V C 0.220 176.263 176.094 -0.084 0.000 1.324 224 V CA -0.115 62.084 62.300 -0.169 0.000 1.068 224 V CB 0.016 31.516 31.823 -0.537 0.000 0.837 224 V HN 0.795 nan 8.190 nan 0.000 0.450 225 R N -0.292 120.171 120.500 -0.060 0.000 2.594 225 R HA 0.596 4.936 4.340 0.000 0.000 0.265 225 R C -1.597 174.758 176.300 0.092 0.000 1.070 225 R CA -0.000 56.111 56.100 0.019 0.000 0.909 225 R CB 2.224 32.503 30.300 -0.035 0.000 1.243 225 R HN 0.252 nan 8.270 nan 0.000 0.455 226 T N 2.915 117.520 114.554 0.086 0.000 2.824 226 T HA 0.433 4.783 4.350 0.000 0.000 0.282 226 T C -1.088 173.681 174.700 0.115 0.000 0.993 226 T CA -0.539 61.619 62.100 0.097 0.000 0.967 226 T CB 1.679 70.582 68.868 0.059 0.000 0.960 226 T HN 0.245 nan 8.240 nan 0.000 0.441 227 V N 4.183 124.178 119.914 0.135 0.000 2.384 227 V HA 0.604 4.724 4.120 0.000 0.000 0.287 227 V C 0.722 176.869 176.094 0.088 0.000 1.020 227 V CA -0.733 61.644 62.300 0.128 0.000 0.850 227 V CB 1.289 33.222 31.823 0.183 0.000 0.987 227 V HN 1.118 nan 8.190 nan 0.000 0.436 228 T N 1.668 116.274 114.554 0.087 0.000 2.870 228 T HA 0.419 4.769 4.350 0.000 0.000 0.277 228 T C 1.122 175.882 174.700 0.099 0.000 1.000 228 T CA -0.566 61.581 62.100 0.078 0.000 0.982 228 T CB 1.564 70.465 68.868 0.055 0.000 1.249 228 T HN 0.447 nan 8.240 nan 0.000 0.589 229 R N -0.074 120.482 120.500 0.093 0.000 2.096 229 R HA -0.141 4.199 4.340 0.000 0.000 0.240 229 R C 2.477 178.832 176.300 0.091 0.000 1.139 229 R CA 1.873 58.043 56.100 0.117 0.000 0.952 229 R CB -1.115 29.154 30.300 -0.051 0.000 0.854 229 R HN 0.802 nan 8.270 nan 0.000 0.436 230 A N 0.451 123.294 122.820 0.038 0.000 2.019 230 A HA -0.146 4.174 4.320 0.000 0.000 0.219 230 A C 1.672 179.281 177.584 0.041 0.000 1.164 230 A CA 1.443 53.491 52.037 0.017 0.000 0.644 230 A CB -0.247 18.755 19.000 0.004 0.000 0.805 230 A HN 0.500 nan 8.150 nan 0.000 0.449 231 E N -0.606 119.654 120.200 0.099 0.000 2.478 231 E HA 0.047 4.398 4.350 0.000 0.000 0.194 231 E C 1.381 178.154 176.600 0.287 0.000 1.045 231 E CA -0.183 56.322 56.400 0.175 0.000 0.868 231 E CB 0.051 29.859 29.700 0.180 0.000 0.885 231 E HN 0.539 nan 8.360 nan 0.000 0.505 232 I N 0.985 121.678 120.570 0.206 0.000 2.163 232 I HA -0.154 4.016 4.170 0.000 0.000 0.240 232 I C 0.878 177.106 176.117 0.184 0.000 1.081 232 I CA 1.362 62.778 61.300 0.194 0.000 1.353 232 I CB -0.172 37.877 38.000 0.082 0.000 1.054 232 I HN 0.005 nan 8.210 nan 0.000 0.407 233 D N -0.302 120.074 120.400 -0.040 0.000 3.285 233 D HA 0.138 4.779 4.640 0.000 0.000 0.273 233 D C -1.779 174.303 176.300 -0.363 0.000 1.295 233 D CA -1.001 52.836 54.000 -0.272 0.000 0.762 233 D CB 0.574 41.321 40.800 -0.088 0.000 1.379 233 D HN -0.025 nan 8.370 nan 0.000 0.612 234 P HA -0.053 nan 4.420 nan 0.000 0.222 234 P C 0.556 177.659 177.300 -0.329 0.000 1.147 234 P CA 0.650 63.548 63.100 -0.338 0.000 0.790 234 P CB 0.404 31.924 31.700 -0.299 0.000 0.780 235 N N -0.378 118.027 118.700 -0.492 0.000 2.336 235 N HA 0.009 4.749 4.740 0.000 0.000 0.189 235 N C 0.062 175.416 175.510 -0.261 0.000 1.113 235 N CA 0.010 52.835 53.050 -0.375 0.000 0.858 235 N CB -0.784 37.404 38.487 -0.497 0.000 0.970 235 N HN 0.156 nan 8.380 nan 0.000 0.471 236 N N 0.123 118.683 118.700 -0.234 0.000 2.721 236 N HA -0.210 4.530 4.740 0.000 0.000 0.249 236 N C 0.317 175.838 175.510 0.019 0.000 1.072 236 N CA 0.196 53.198 53.050 -0.080 0.000 0.710 236 N CB -1.092 37.379 38.487 -0.028 0.000 0.993 236 N HN 0.550 nan 8.380 nan 0.000 0.547 237 H N -0.501 118.540 119.070 -0.050 0.000 2.460 237 H HA -0.110 4.446 4.556 0.000 0.000 0.297 237 H C 1.515 176.850 175.328 0.011 0.000 1.103 237 H CA 1.089 57.126 56.048 -0.018 0.000 1.292 237 H CB 0.170 29.922 29.762 -0.017 0.000 1.376 237 H HN 0.388 nan 8.280 nan 0.000 0.531 238 L N -0.484 120.815 121.223 0.125 0.000 2.667 238 L HA 0.229 4.569 4.340 0.000 0.000 0.232 238 L C 1.294 178.208 176.870 0.073 0.000 1.138 238 L CA 0.193 55.087 54.840 0.090 0.000 0.921 238 L CB 0.457 42.553 42.059 0.063 0.000 1.180 238 L HN 0.363 nan 8.230 nan 0.000 0.487 239 G N 0.747 109.587 108.800 0.067 0.000 2.249 239 G HA2 -0.216 3.744 3.960 0.000 0.000 0.273 239 G HA3 -0.216 3.744 3.960 0.000 0.000 0.273 239 G C 0.972 175.913 174.900 0.068 0.000 1.036 239 G CA 0.446 45.581 45.100 0.058 0.000 0.824 239 G HN 0.697 nan 8.290 nan 0.000 0.504 240 G N -2.192 106.661 108.800 0.089 0.000 2.175 240 G HA2 -0.081 3.879 3.960 0.000 0.000 0.244 240 G HA3 -0.081 3.879 3.960 0.000 0.000 0.244 240 G C 1.502 176.532 174.900 0.217 0.000 0.982 240 G CA 1.549 46.732 45.100 0.138 0.000 0.641 240 G HN 2.201 nan 8.290 nan 0.000 0.527 241 T N -1.073 113.561 114.554 0.135 0.000 3.043 241 T HA 0.441 4.791 4.350 0.000 0.000 0.263 241 T C 2.344 176.993 174.700 -0.085 0.000 1.094 241 T CA 1.511 63.664 62.100 0.089 0.000 1.127 241 T CB 0.034 68.933 68.868 0.053 0.000 0.905 241 T HN 2.355 nan 8.240 nan 0.000 0.490 242 G N 1.784 110.441 108.800 -0.237 0.000 2.641 242 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 242 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 242 G C -0.309 174.358 174.900 -0.388 0.000 1.315 242 G CA -0.204 44.440 45.100 -0.761 0.000 0.907 242 G HN 0.689 nan 8.290 nan 0.000 0.572 243 L N 2.333 123.313 121.223 -0.406 0.000 2.399 243 L HA 0.242 4.582 4.340 0.000 0.000 0.257 243 L C 1.602 178.560 176.870 0.146 0.000 1.236 243 L CA 0.136 54.895 54.840 -0.136 0.000 1.144 243 L CB -0.203 41.698 42.059 -0.264 0.000 1.379 243 L HN 0.689 nan 8.230 nan 0.000 0.414 244 N N 0.660 119.446 118.700 0.144 0.000 2.348 244 N HA -0.030 4.710 4.740 0.000 0.000 0.183 244 N C 0.409 176.160 175.510 0.401 0.000 1.094 244 N CA -0.085 53.129 53.050 0.273 0.000 0.885 244 N CB 0.394 38.968 38.487 0.145 0.000 1.065 244 N HN 0.466 nan 8.380 nan 0.000 0.472 245 Q N 0.774 120.767 119.800 0.322 0.000 2.293 245 Q HA 0.525 4.865 4.340 0.000 0.000 0.251 245 Q C -0.248 175.950 176.000 0.330 0.000 0.930 245 Q CA -0.613 55.340 55.803 0.250 0.000 0.893 245 Q CB 1.483 30.319 28.738 0.162 0.000 1.215 245 Q HN 0.340 nan 8.270 nan 0.000 0.425 246 A N 2.140 125.081 122.820 0.202 0.000 2.561 246 A HA 0.213 4.533 4.320 0.000 0.000 0.234 246 A C 0.160 177.848 177.584 0.174 0.000 1.055 246 A CA 0.605 52.748 52.037 0.176 0.000 0.756 246 A CB 0.430 19.471 19.000 0.068 0.000 0.986 246 A HN 0.625 nan 8.150 nan 0.000 0.505 247 T N 1.562 116.228 114.554 0.188 0.000 2.816 247 T HA 0.425 4.775 4.350 0.000 0.000 0.299 247 T C -0.923 173.812 174.700 0.059 0.000 1.230 247 T CA -0.904 61.263 62.100 0.111 0.000 1.007 247 T CB 0.786 69.719 68.868 0.109 0.000 1.289 247 T HN 0.716 nan 8.240 nan 0.000 0.508 248 N N 2.113 120.804 118.700 -0.014 0.000 2.498 248 N HA 0.421 5.161 4.740 0.000 0.000 0.287 248 N C -0.472 174.999 175.510 -0.066 0.000 1.097 248 N CA -0.336 52.684 53.050 -0.049 0.000 0.973 248 N CB 1.338 39.751 38.487 -0.124 0.000 1.153 248 N HN 0.523 nan 8.380 nan 0.000 0.472 249 I N 2.262 122.837 120.570 0.008 0.000 2.428 249 I HA 0.307 4.478 4.170 0.000 0.000 0.289 249 I C 0.238 176.325 176.117 -0.049 0.000 1.019 249 I CA -0.243 61.087 61.300 0.050 0.000 1.351 249 I CB 0.678 38.839 38.000 0.268 0.000 1.412 249 I HN 0.239 nan 8.210 nan 0.000 0.513 250 I N 6.992 127.444 120.570 -0.197 0.000 2.533 250 I HA 0.463 4.633 4.170 0.000 0.000 0.290 250 I C -0.725 175.355 176.117 -0.061 0.000 1.056 250 I CA -0.537 60.554 61.300 -0.347 0.000 1.057 250 I CB 2.166 39.541 38.000 -1.042 0.000 1.240 250 I HN 0.365 nan 8.210 nan 0.000 0.423 251 I N 5.682 126.269 120.570 0.029 0.000 2.418 251 I HA 0.439 4.609 4.170 0.000 0.000 0.287 251 I C -1.194 175.027 176.117 0.173 0.000 1.008 251 I CA -0.337 61.056 61.300 0.155 0.000 1.104 251 I CB 1.764 39.720 38.000 -0.072 0.000 1.264 251 I HN 0.610 nan 8.210 nan 0.000 0.438 252 D N 5.273 125.899 120.400 0.377 0.000 2.692 252 D HA 0.461 5.101 4.640 0.000 0.000 0.303 252 D C -1.083 175.418 176.300 0.335 0.000 1.278 252 D CA -0.581 53.617 54.000 0.332 0.000 0.852 252 D CB 1.808 42.813 40.800 0.343 0.000 1.375 252 D HN 0.572 nan 8.370 nan 0.000 0.453 253 C N -1.224 118.235 119.300 0.266 0.000 2.634 253 C HA 0.963 5.423 4.460 0.000 0.000 0.313 253 C C -0.760 174.322 174.990 0.153 0.000 1.198 253 C CA -0.453 58.642 59.018 0.128 0.000 1.605 253 C CB 1.111 28.890 27.740 0.064 0.000 2.196 253 C HN 0.613 nan 8.230 nan 0.000 0.486 254 E N 1.079 121.295 120.200 0.026 0.000 2.331 254 E HA 0.296 4.647 4.350 0.000 0.000 0.275 254 E C -1.387 175.168 176.600 -0.075 0.000 0.895 254 E CA -0.451 55.930 56.400 -0.032 0.000 0.753 254 E CB 1.689 31.392 29.700 0.006 0.000 1.216 254 E HN 0.671 nan 8.360 nan 0.000 0.434 255 N N 2.363 120.988 118.700 -0.124 0.000 2.949 255 N HA 0.056 4.797 4.740 0.000 0.000 0.243 255 N C -0.998 174.445 175.510 -0.112 0.000 1.113 255 N CA -0.030 52.947 53.050 -0.122 0.000 0.980 255 N CB 0.451 38.849 38.487 -0.148 0.000 1.256 255 N HN 0.414 nan 8.380 nan 0.000 0.508 256 Q N 0.796 120.555 119.800 -0.068 0.000 3.184 256 Q HA 0.058 4.398 4.340 0.000 0.000 0.288 256 Q C 0.901 176.846 176.000 -0.092 0.000 1.412 256 Q CA -0.090 55.713 55.803 -0.001 0.000 0.991 256 Q CB -0.150 28.707 28.738 0.200 0.000 1.688 256 Q HN 0.498 nan 8.270 nan 0.000 0.554 257 T N -3.143 111.357 114.554 -0.091 0.000 3.160 257 T HA -0.137 4.214 4.350 0.000 0.000 0.257 257 T C 1.338 176.013 174.700 -0.040 0.000 1.147 257 T CA 0.730 62.765 62.100 -0.109 0.000 1.064 257 T CB 0.005 68.810 68.868 -0.105 0.000 0.949 257 T HN 0.532 nan 8.240 nan 0.000 0.526 258 D N 1.465 121.889 120.400 0.040 0.000 2.221 258 D HA -0.175 4.465 4.640 0.000 0.000 0.204 258 D C 1.624 178.031 176.300 0.178 0.000 0.982 258 D CA 1.083 55.143 54.000 0.101 0.000 0.857 258 D CB -0.345 40.534 40.800 0.131 0.000 0.934 258 D HN 0.807 nan 8.370 nan 0.000 0.475 259 W N -0.010 121.252 121.300 -0.063 0.000 2.199 259 W HA 0.371 5.031 4.660 0.000 0.000 0.264 259 W C -0.015 176.414 176.519 -0.150 0.000 0.923 259 W CA -0.569 56.718 57.345 -0.096 0.000 1.221 259 W CB 0.233 29.638 29.460 -0.092 0.000 0.974 259 W HN -0.313 nan 8.180 nan 0.000 0.562 260 R N 1.950 122.024 120.500 -0.709 0.000 2.787 260 R HA 0.478 4.818 4.340 0.000 0.000 0.271 260 R C -2.342 173.709 176.300 -0.415 0.000 0.993 260 R CA -1.996 53.613 56.100 -0.819 0.000 0.993 260 R CB 0.664 30.405 30.300 -0.932 0.000 1.155 260 R HN -0.226 nan 8.270 nan 0.000 0.486 261 P HA 0.093 nan 4.420 nan 0.000 0.271 261 P C -0.681 176.503 177.300 -0.193 0.000 1.218 261 P CA -0.249 62.720 63.100 -0.219 0.000 0.780 261 P CB 0.449 32.039 31.700 -0.185 0.000 0.901 262 A N 2.562 125.295 122.820 -0.145 0.000 2.462 262 A HA 0.449 4.769 4.320 0.000 0.000 0.243 262 A C 0.734 178.253 177.584 -0.110 0.000 1.076 262 A CA -0.088 51.874 52.037 -0.126 0.000 0.773 262 A CB -0.444 18.492 19.000 -0.105 0.000 1.010 262 A HN 0.676 nan 8.150 nan 0.000 0.493 263 A N 2.318 125.076 122.820 -0.103 0.000 2.498 263 A HA 0.488 4.808 4.320 0.000 0.000 0.239 263 A C 1.041 178.582 177.584 -0.071 0.000 1.068 263 A CA 0.528 52.517 52.037 -0.081 0.000 0.766 263 A CB -0.450 18.505 19.000 -0.075 0.000 1.003 263 A HN 1.670 nan 8.150 nan 0.000 0.497 264 T N 0.601 115.121 114.554 -0.056 0.000 2.899 264 T HA 0.218 4.568 4.350 0.000 0.000 0.295 264 T C 0.899 175.572 174.700 -0.044 0.000 1.033 264 T CA -0.393 61.678 62.100 -0.048 0.000 1.084 264 T CB 0.815 69.661 68.868 -0.037 0.000 0.979 264 T HN 0.611 nan 8.240 nan 0.000 0.532 265 Q N 0.616 120.390 119.800 -0.043 0.000 2.135 265 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 265 Q C 2.094 178.081 176.000 -0.021 0.000 0.981 265 Q CA 1.503 57.283 55.803 -0.038 0.000 0.856 265 Q CB -0.375 28.340 28.738 -0.038 0.000 0.902 265 Q HN 0.891 nan 8.270 nan 0.000 0.425 266 E N 1.490 121.680 120.200 -0.017 0.000 2.077 266 E HA -0.200 4.150 4.350 0.000 0.000 0.193 266 E C 1.588 178.187 176.600 -0.003 0.000 0.989 266 E CA 1.082 57.477 56.400 -0.007 0.000 0.800 266 E CB 0.141 29.837 29.700 -0.006 0.000 0.746 266 E HN 0.458 nan 8.360 nan 0.000 0.452 267 E N 0.306 120.501 120.200 -0.009 0.000 2.085 267 E HA -0.168 4.183 4.350 0.000 0.000 0.194 267 E C 2.374 178.973 176.600 -0.002 0.000 0.994 267 E CA 1.236 57.632 56.400 -0.005 0.000 0.801 267 E CB -0.140 29.551 29.700 -0.015 0.000 0.743 267 E HN 0.283 nan 8.360 nan 0.000 0.453 268 L N 0.160 121.377 121.223 -0.009 0.000 2.201 268 L HA -0.115 4.226 4.340 0.000 0.000 0.212 268 L C 2.333 179.212 176.870 0.016 0.000 1.105 268 L CA 0.782 55.620 54.840 -0.003 0.000 0.775 268 L CB -0.252 41.795 42.059 -0.019 0.000 0.913 268 L HN 0.124 nan 8.230 nan 0.000 0.440 269 A N -1.506 121.323 122.820 0.015 0.000 2.178 269 A HA -0.078 4.242 4.320 0.000 0.000 0.211 269 A C 0.838 178.441 177.584 0.030 0.000 1.157 269 A CA 0.163 52.214 52.037 0.024 0.000 0.780 269 A CB -0.230 18.780 19.000 0.017 0.000 0.828 269 A HN 0.241 nan 8.150 nan 0.000 0.476 270 D N 0.779 121.197 120.400 0.029 0.000 2.374 270 D HA 0.126 4.766 4.640 0.000 0.000 0.240 270 D C -0.281 176.051 176.300 0.053 0.000 1.229 270 D CA -0.259 53.763 54.000 0.038 0.000 0.895 270 D CB 0.372 41.192 40.800 0.032 0.000 1.046 270 D HN 0.128 nan 8.370 nan 0.000 0.498 271 D N 1.758 122.197 120.400 0.066 0.000 2.378 271 D HA -0.076 4.564 4.640 0.000 0.000 0.222 271 D C 1.208 177.582 176.300 0.123 0.000 0.980 271 D CA 0.440 54.497 54.000 0.094 0.000 0.907 271 D CB 0.351 41.211 40.800 0.099 0.000 0.899 271 D HN 0.253 nan 8.370 nan 0.000 0.527 272 S N -0.255 115.508 115.700 0.106 0.000 2.558 272 S HA 0.069 4.539 4.470 0.000 0.000 0.217 272 S C 1.508 176.177 174.600 0.116 0.000 0.975 272 S CA 0.331 58.605 58.200 0.123 0.000 0.912 272 S CB 0.486 63.744 63.200 0.097 0.000 0.776 272 S HN 0.213 nan 8.310 nan 0.000 0.526 273 K N 0.961 121.411 120.400 0.084 0.000 2.481 273 K HA 0.143 4.463 4.320 0.000 0.000 0.210 273 K C 0.288 176.910 176.600 0.038 0.000 1.161 273 K CA 0.118 56.444 56.287 0.064 0.000 1.023 273 K CB 0.417 32.945 32.500 0.046 0.000 0.971 273 K HN 0.211 nan 8.250 nan 0.000 0.577 274 N N 0.866 119.583 118.700 0.029 0.000 2.238 274 N HA 0.121 4.861 4.740 0.000 0.000 0.222 274 N C -0.347 175.128 175.510 -0.058 0.000 1.133 274 N CA -0.126 52.923 53.050 -0.001 0.000 0.854 274 N CB 0.146 38.644 38.487 0.019 0.000 1.041 274 N HN 0.031 nan 8.380 nan 0.000 0.510 275 I N 0.626 121.120 120.570 -0.127 0.000 2.436 275 I HA 0.298 4.468 4.170 0.000 0.000 0.289 275 I C -1.014 174.915 176.117 -0.312 0.000 1.010 275 I CA -1.209 59.864 61.300 -0.380 0.000 1.098 275 I CB 1.473 38.975 38.000 -0.831 0.000 1.266 275 I HN -0.126 nan 8.210 nan 0.000 0.434 276 F N 6.806 126.497 119.950 -0.432 0.000 2.404 276 F HA 0.335 4.862 4.527 0.000 0.000 0.359 276 F C -0.873 174.701 175.800 -0.376 0.000 1.134 276 F CA -1.475 56.345 58.000 -0.301 0.000 1.160 276 F CB 0.113 38.986 39.000 -0.213 0.000 1.186 276 F HN 0.348 nan 8.300 nan 0.000 0.526 277 W N 6.306 127.538 121.300 -0.113 0.000 2.338 277 W HA 0.575 5.235 4.660 0.000 0.000 0.307 277 W C -0.931 175.400 176.519 -0.314 0.000 1.167 277 W CA -0.881 56.320 57.345 -0.240 0.000 1.208 277 W CB 1.575 30.997 29.460 -0.064 0.000 1.228 277 W HN 0.156 nan 8.180 nan 0.000 0.499 278 V N 4.097 123.925 119.914 -0.143 0.000 2.376 278 V HA 0.003 4.123 4.120 0.000 0.000 0.287 278 V C 0.335 176.413 176.094 -0.026 0.000 1.015 278 V CA -0.508 61.657 62.300 -0.225 0.000 0.834 278 V CB 1.371 32.878 31.823 -0.526 0.000 1.001 278 V HN 0.591 nan 8.190 nan 0.000 0.428 279 D N 4.406 124.827 120.400 0.034 0.000 2.149 279 D HA 0.004 4.644 4.640 0.000 0.000 0.201 279 D C 0.245 176.759 176.300 0.357 0.000 0.972 279 D CA 1.249 55.294 54.000 0.076 0.000 0.835 279 D CB 0.463 41.187 40.800 -0.127 0.000 0.966 279 D HN 0.644 nan 8.370 nan 0.000 0.476 280 W N -0.797 120.678 121.300 0.292 0.000 3.161 280 W HA 0.419 5.079 4.660 0.000 0.000 0.314 280 W C -1.680 174.946 176.519 0.178 0.000 1.245 280 W CA -1.080 56.452 57.345 0.311 0.000 1.191 280 W CB 0.041 29.740 29.460 0.399 0.000 1.392 280 W HN -0.245 nan 8.180 nan 0.000 0.568 281 I N 3.278 124.130 120.570 0.470 0.000 2.498 281 I HA 0.600 4.770 4.170 0.000 0.000 0.290 281 I C -0.685 175.443 176.117 0.020 0.000 1.032 281 I CA -1.001 60.428 61.300 0.216 0.000 1.073 281 I CB 1.707 39.748 38.000 0.068 0.000 1.251 281 I HN 0.573 nan 8.210 nan 0.000 0.426 282 R N 6.462 126.878 120.500 -0.139 0.000 2.686 282 R HA 0.840 5.180 4.340 0.000 0.000 0.283 282 R C -2.263 173.864 176.300 -0.288 0.000 0.978 282 R CA -0.792 54.931 56.100 -0.628 0.000 0.897 282 R CB 2.153 31.589 30.300 -1.440 0.000 1.192 282 R HN 0.357 nan 8.270 nan 0.000 0.457 283 V N 2.744 122.427 119.914 -0.386 0.000 2.686 283 V HA 0.498 4.618 4.120 0.000 0.000 0.306 283 V C -1.469 174.456 176.094 -0.282 0.000 1.065 283 V CA -0.741 61.468 62.300 -0.151 0.000 0.894 283 V CB 1.678 33.488 31.823 -0.022 0.000 1.004 283 V HN 0.704 nan 8.190 nan 0.000 0.424 284 Y N 2.082 122.389 120.300 0.012 0.000 2.545 284 Y HA 0.707 5.257 4.550 0.000 0.000 0.348 284 Y C 0.066 176.129 175.900 0.271 0.000 1.002 284 Y CA -1.035 57.124 58.100 0.099 0.000 1.039 284 Y CB 2.277 40.743 38.460 0.011 0.000 1.271 284 Y HN 0.443 nan 8.280 nan 0.000 0.467 285 K N 2.605 123.300 120.400 0.492 0.000 2.375 285 K HA 0.488 4.808 4.320 0.000 0.000 0.249 285 K C -3.031 173.739 176.600 0.284 0.000 0.942 285 K CA -2.209 54.315 56.287 0.394 0.000 0.806 285 K CB 2.187 34.788 32.500 0.168 0.000 1.227 285 K HN 0.237 nan 8.250 nan 0.000 0.430 286 P HA 0.085 nan 4.420 nan 0.000 0.281 286 P C -0.754 176.463 177.300 -0.138 0.000 1.252 286 P CA -0.429 62.488 63.100 -0.304 0.000 0.778 286 P CB 0.973 32.402 31.700 -0.452 0.000 0.895 287 V N 0.116 119.952 119.914 -0.131 0.000 3.040 287 V HA 0.884 5.004 4.120 0.000 0.000 0.312 287 V C -0.216 175.824 176.094 -0.089 0.000 1.115 287 V CA -1.683 60.571 62.300 -0.077 0.000 0.998 287 V CB 1.521 33.327 31.823 -0.029 0.000 1.042 287 V HN 0.599 nan 8.190 nan 0.000 0.433 288 A N 2.482 125.263 122.820 -0.065 0.000 2.511 288 A HA 0.584 4.904 4.320 0.000 0.000 0.242 288 A C 0.600 178.154 177.584 -0.049 0.000 1.069 288 A CA 0.362 52.364 52.037 -0.059 0.000 0.763 288 A CB 0.091 19.064 19.000 -0.044 0.000 1.001 288 A HN 2.224 nan 8.150 nan 0.000 0.498 289 V N 0.000 119.883 119.914 -0.051 0.000 2.409 289 V HA 0.000 4.120 4.120 0.000 0.000 0.244 289 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 289 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556