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 1w4c_1_W DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 I N -0.711 119.730 120.570 -0.215 0.000 2.577 2 I HA 0.633 4.803 4.170 -0.000 0.000 0.300 2 I C -1.084 174.798 176.117 -0.393 0.000 0.990 2 I CA -0.405 60.790 61.300 -0.176 0.000 1.283 2 I CB 1.240 39.190 38.000 -0.082 0.000 1.411 2 I HN 0.579 nan 8.210 nan 0.000 0.515 3 H N 5.555 124.567 119.070 -0.097 0.000 2.622 3 H HA 0.581 5.137 4.556 -0.000 0.000 0.363 3 H C -0.875 174.179 175.328 -0.456 0.000 1.151 3 H CA -0.628 55.255 56.048 -0.277 0.000 1.184 3 H CB 2.522 32.096 29.762 -0.314 0.000 1.643 3 H HN 0.513 nan 8.280 nan 0.000 0.531 4 L N 2.486 123.471 121.223 -0.397 0.000 2.331 4 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 4 L C -1.024 175.546 176.870 -0.500 0.000 1.022 4 L CA -0.764 53.883 54.840 -0.321 0.000 0.812 4 L CB 0.950 42.930 42.059 -0.132 0.000 1.257 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 Y N -0.518 119.840 120.300 0.097 0.000 2.625 5 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 5 Y C -0.795 175.148 175.900 0.071 0.000 1.123 5 Y CA -1.418 56.748 58.100 0.111 0.000 1.046 5 Y CB 1.796 40.359 38.460 0.172 0.000 1.299 5 Y HN 0.655 nan 8.280 nan 0.000 0.464 6 D N -0.817 119.750 120.400 0.279 0.000 2.592 6 D HA 0.602 5.242 4.640 -0.000 0.000 0.263 6 D C 0.559 176.963 176.300 0.174 0.000 1.132 6 D CA -0.451 53.644 54.000 0.158 0.000 0.996 6 D CB 1.016 41.882 40.800 0.110 0.000 1.442 6 D HN 0.617 nan 8.370 nan 0.000 0.486 7 A N 0.331 123.220 122.820 0.113 0.000 1.903 7 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 7 A C 1.794 179.471 177.584 0.155 0.000 1.191 7 A CA 2.021 54.133 52.037 0.126 0.000 0.638 7 A CB -0.851 18.195 19.000 0.077 0.000 0.823 7 A HN 0.588 nan 8.150 nan 0.000 0.451 8 K N -0.032 120.439 120.400 0.119 0.000 2.002 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 8 K C 2.495 179.163 176.600 0.114 0.000 1.048 8 K CA 1.717 58.062 56.287 0.097 0.000 0.930 8 K CB -0.292 32.251 32.500 0.073 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.888 116.687 115.700 0.166 0.000 2.382 9 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 9 S C 1.936 176.651 174.600 0.192 0.000 1.027 9 S CA 0.846 59.170 58.200 0.207 0.000 0.991 9 S CB -0.583 62.798 63.200 0.301 0.000 0.823 9 S HN 0.287 nan 8.310 nan 0.000 0.469 10 F N 3.136 123.098 119.950 0.019 0.000 2.134 10 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 10 F C 2.552 178.276 175.800 -0.126 0.000 1.097 10 F CA 0.713 58.594 58.000 -0.198 0.000 1.264 10 F CB -0.956 37.934 39.000 -0.184 0.000 1.001 10 F HN 0.275 nan 8.300 nan 0.000 0.479 11 A N 0.168 122.958 122.820 -0.051 0.000 1.933 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 11 A C 2.272 179.760 177.584 -0.160 0.000 1.175 11 A CA 1.789 53.749 52.037 -0.129 0.000 0.628 11 A CB -0.649 18.348 19.000 -0.005 0.000 0.814 11 A HN 0.458 nan 8.150 nan 0.000 0.444 12 K N -0.964 119.381 120.400 -0.091 0.000 2.057 12 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 12 K C 1.944 178.482 176.600 -0.104 0.000 1.050 12 K CA 1.267 57.516 56.287 -0.064 0.000 0.935 12 K CB -0.375 32.122 32.500 -0.005 0.000 0.715 12 K HN 0.407 nan 8.250 nan 0.000 0.439 13 L N 1.657 122.779 121.223 -0.169 0.000 2.012 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 13 L C 2.163 178.888 176.870 -0.242 0.000 1.073 13 L CA 1.728 56.448 54.840 -0.200 0.000 0.748 13 L CB -0.301 41.568 42.059 -0.317 0.000 0.891 13 L HN 0.041 nan 8.230 nan 0.000 0.431 14 R N -0.112 120.141 120.500 -0.411 0.000 2.081 14 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 14 R C 2.206 178.448 176.300 -0.096 0.000 1.131 14 R CA 1.382 57.299 56.100 -0.305 0.000 0.960 14 R CB -1.163 28.880 30.300 -0.429 0.000 0.856 14 R HN 0.580 nan 8.270 nan 0.000 0.436 15 A N 0.961 123.723 122.820 -0.097 0.000 1.902 15 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 15 A C 2.376 180.000 177.584 0.066 0.000 1.181 15 A CA 1.779 53.803 52.037 -0.021 0.000 0.623 15 A CB -0.508 18.461 19.000 -0.051 0.000 0.818 15 A HN 0.351 nan 8.150 nan 0.000 0.443 16 A N -0.640 122.198 122.820 0.030 0.000 1.898 16 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 16 A C 2.118 179.769 177.584 0.112 0.000 1.181 16 A CA 1.620 53.697 52.037 0.066 0.000 0.620 16 A CB -0.581 18.441 19.000 0.037 0.000 0.819 16 A HN 0.644 nan 8.150 nan 0.000 0.442 17 Q N -1.961 117.887 119.800 0.080 0.000 2.084 17 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 17 Q C 2.012 178.098 176.000 0.144 0.000 0.978 17 Q CA 1.849 57.704 55.803 0.086 0.000 0.844 17 Q CB -0.401 28.350 28.738 0.020 0.000 0.898 17 Q HN 0.816 nan 8.270 nan 0.000 0.426 18 Y N 0.877 121.220 120.300 0.072 0.000 2.165 18 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 18 Y C 2.225 178.269 175.900 0.239 0.000 1.155 18 Y CA 1.471 59.681 58.100 0.183 0.000 1.164 18 Y CB -0.302 38.230 38.460 0.120 0.000 0.978 18 Y HN 0.103 nan 8.280 nan 0.000 0.513 19 A N 0.184 123.208 122.820 0.340 0.000 1.930 19 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 19 A C 2.368 180.037 177.584 0.142 0.000 1.175 19 A CA 1.440 53.620 52.037 0.239 0.000 0.627 19 A CB -1.395 17.714 19.000 0.182 0.000 0.815 19 A HN 0.569 nan 8.150 nan 0.000 0.443 20 A N -1.724 121.185 122.820 0.149 0.000 2.076 20 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 20 A C 1.888 179.509 177.584 0.061 0.000 1.160 20 A CA 1.729 53.856 52.037 0.150 0.000 0.653 20 A CB -0.499 18.610 19.000 0.182 0.000 0.801 20 A HN 0.756 nan 8.150 nan 0.000 0.455 21 F N -1.764 118.094 119.950 -0.152 0.000 2.490 21 F HA 0.168 4.695 4.527 0.000 0.000 0.280 21 F C 2.294 177.897 175.800 -0.327 0.000 1.030 21 F CA 0.889 58.712 58.000 -0.296 0.000 1.367 21 F CB 0.027 38.736 39.000 -0.485 0.000 1.131 21 F HN 0.262 nan 8.300 nan 0.000 0.632 22 H N -0.819 118.126 119.070 -0.207 0.000 2.403 22 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 22 H C 1.973 177.213 175.328 -0.146 0.000 1.059 22 H CA 2.031 57.932 56.048 -0.245 0.000 1.363 22 H CB -0.311 29.298 29.762 -0.255 0.000 1.410 22 H HN 0.389 nan 8.280 nan 0.000 0.528 23 T N -2.530 112.058 114.554 0.058 0.000 2.964 23 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 23 T C 0.578 175.288 174.700 0.016 0.000 1.000 23 T CA -0.363 61.766 62.100 0.048 0.000 0.992 23 T CB 0.219 69.147 68.868 0.100 0.000 1.087 23 T HN -0.120 nan 8.240 nan 0.000 0.489 24 D N 2.674 123.086 120.400 0.021 0.000 2.406 24 D HA 0.466 5.106 4.640 -0.000 0.000 0.234 24 D C 0.284 176.587 176.300 0.005 0.000 1.196 24 D CA 0.401 54.419 54.000 0.031 0.000 0.881 24 D CB 0.469 41.313 40.800 0.074 0.000 1.205 24 D HN 0.603 nan 8.370 nan 0.000 0.453 25 A N 2.129 124.963 122.820 0.023 0.000 2.409 25 A HA 0.386 4.706 4.320 -0.000 0.000 0.262 25 A C -2.170 175.430 177.584 0.027 0.000 1.113 25 A CA -1.164 50.884 52.037 0.018 0.000 0.790 25 A CB -0.023 18.994 19.000 0.029 0.000 1.046 25 A HN 0.307 nan 8.150 nan 0.000 0.496 26 P HA 0.163 nan 4.420 nan 0.000 0.260 26 P C 1.099 178.433 177.300 0.056 0.000 1.172 26 P CA 2.129 65.235 63.100 0.011 0.000 0.760 26 P CB 0.484 32.185 31.700 0.003 0.000 0.773 27 G N 2.841 111.694 108.800 0.088 0.000 2.179 27 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G C 1.343 176.375 174.900 0.220 0.000 0.977 27 G CA 0.603 45.792 45.100 0.148 0.000 0.641 27 G HN 0.559 nan 8.290 nan 0.000 0.533 28 S N -1.113 114.695 115.700 0.180 0.000 2.382 28 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 28 S C 1.874 176.616 174.600 0.237 0.000 1.027 28 S CA 1.491 59.793 58.200 0.170 0.000 0.991 28 S CB -0.491 62.774 63.200 0.110 0.000 0.823 28 S HN 0.797 nan 8.310 nan 0.000 0.469 29 W N 1.735 123.085 121.300 0.084 0.000 2.358 29 W HA -0.122 4.538 4.660 0.000 0.000 0.303 29 W C 1.893 178.486 176.519 0.124 0.000 1.208 29 W CA 1.023 58.419 57.345 0.085 0.000 1.274 29 W CB -0.788 28.710 29.460 0.063 0.000 1.138 29 W HN 0.377 nan 8.180 nan 0.000 0.515 30 F N 2.295 122.443 119.950 0.330 0.000 2.069 30 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 30 F C 2.118 177.977 175.800 0.098 0.000 1.113 30 F CA 2.604 60.721 58.000 0.195 0.000 1.214 30 F CB -0.861 38.211 39.000 0.120 0.000 0.978 30 F HN -0.278 nan 8.300 nan 0.000 0.474 31 D N -0.839 119.632 120.400 0.118 0.000 2.133 31 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 31 D C 2.338 178.565 176.300 -0.122 0.000 0.997 31 D CA 1.722 55.702 54.000 -0.033 0.000 0.840 31 D CB -0.822 40.027 40.800 0.081 0.000 0.947 31 D HN 0.498 nan 8.370 nan 0.000 0.452 32 H N 0.458 119.440 119.070 -0.148 0.000 2.321 32 H HA -0.114 4.442 4.556 0.000 0.000 0.300 32 H C 1.903 177.063 175.328 -0.280 0.000 1.087 32 H CA 2.393 58.309 56.048 -0.219 0.000 1.319 32 H CB 0.103 29.693 29.762 -0.287 0.000 1.379 32 H HN 0.237 nan 8.280 nan 0.000 0.501 33 T N -1.944 112.411 114.554 -0.333 0.000 2.915 33 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 33 T C 2.325 176.747 174.700 -0.462 0.000 1.071 33 T CA 1.202 63.053 62.100 -0.416 0.000 1.132 33 T CB -0.477 68.222 68.868 -0.283 0.000 0.878 33 T HN 0.149 nan 8.240 nan 0.000 0.479 34 S N 1.318 116.712 115.700 -0.509 0.000 2.382 34 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 34 S C 2.375 176.778 174.600 -0.327 0.000 1.027 34 S CA 1.118 59.041 58.200 -0.462 0.000 0.991 34 S CB -1.048 61.846 63.200 -0.509 0.000 0.823 34 S HN 0.789 nan 8.310 nan 0.000 0.469 35 G N 1.175 109.773 108.800 -0.337 0.000 2.421 35 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 35 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 35 G C 1.459 176.184 174.900 -0.291 0.000 1.171 35 G CA 1.000 45.929 45.100 -0.284 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.943 120.620 119.914 -0.395 0.000 2.332 36 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 36 V C 2.917 178.882 176.094 -0.216 0.000 1.055 36 V CA 1.486 63.598 62.300 -0.313 0.000 1.038 36 V CB -0.412 31.194 31.823 -0.362 0.000 0.651 36 V HN 0.337 nan 8.190 nan 0.000 0.450 37 L N -0.383 120.703 121.223 -0.229 0.000 2.093 37 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 37 L C 2.543 179.347 176.870 -0.110 0.000 1.085 37 L CA 1.550 56.298 54.840 -0.153 0.000 0.755 37 L CB -0.582 41.380 42.059 -0.163 0.000 0.904 37 L HN 0.394 nan 8.230 nan 0.000 0.435 38 E N -0.317 119.806 120.200 -0.129 0.000 2.204 38 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 38 E C 2.030 178.585 176.600 -0.076 0.000 0.989 38 E CA 1.316 57.660 56.400 -0.094 0.000 0.824 38 E CB -0.057 29.581 29.700 -0.102 0.000 0.756 38 E HN 0.470 nan 8.360 nan 0.000 0.477 39 S N 0.306 115.952 115.700 -0.089 0.000 2.650 39 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 39 S C 0.773 175.345 174.600 -0.048 0.000 0.960 39 S CA -0.412 57.747 58.200 -0.069 0.000 0.925 39 S CB -0.073 63.077 63.200 -0.082 0.000 0.775 39 S HN -0.110 nan 8.310 nan 0.000 0.525 40 V N 2.470 122.359 119.914 -0.042 0.000 2.775 40 V HA 0.121 4.241 4.120 -0.000 0.000 0.299 40 V C 1.325 177.416 176.094 -0.005 0.000 1.062 40 V CA -0.194 62.095 62.300 -0.019 0.000 1.063 40 V CB 0.849 32.665 31.823 -0.012 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.366 121.572 120.200 0.009 0.000 2.526 41 E HA -0.089 4.261 4.350 -0.000 0.000 0.205 41 E C -0.471 176.144 176.600 0.024 0.000 1.104 41 E CA 0.413 56.824 56.400 0.019 0.000 0.899 41 E CB -0.332 29.389 29.700 0.035 0.000 0.838 41 E HN 0.894 nan 8.360 nan 0.000 0.564 42 D N -1.759 118.653 120.400 0.019 0.000 10.484 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.318 42 D C 0.733 177.058 176.300 0.041 0.000 3.002 42 D CA 1.067 55.081 54.000 0.022 0.000 2.679 42 D CB -0.573 40.237 40.800 0.016 0.000 1.149 42 D HN 0.260 nan 8.370 nan 0.000 0.891 43 G N 1.082 109.905 108.800 0.038 0.000 2.184 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 43 G C 0.519 175.463 174.900 0.074 0.000 0.975 43 G CA 0.666 45.803 45.100 0.060 0.000 0.642 43 G HN 0.795 nan 8.290 nan 0.000 0.536 44 T N 3.263 117.844 114.554 0.046 0.000 2.794 44 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 44 T C -2.148 172.490 174.700 -0.103 0.000 0.949 44 T CA -0.592 61.510 62.100 0.004 0.000 1.101 44 T CB 1.667 70.557 68.868 0.035 0.000 0.905 44 T HN 0.078 nan 8.240 nan 0.000 0.516 45 P HA 0.082 nan 4.420 nan 0.000 0.267 45 P C 0.711 177.958 177.300 -0.090 0.000 1.205 45 P CA -0.153 62.797 63.100 -0.250 0.000 0.765 45 P CB 0.548 31.976 31.700 -0.454 0.000 0.828 46 V N 1.908 121.826 119.914 0.007 0.000 3.539 46 V HA 0.374 4.494 4.120 -0.000 0.000 0.262 46 V C 0.219 176.421 176.094 0.179 0.000 1.381 46 V CA 0.461 62.842 62.300 0.135 0.000 1.060 46 V CB 0.050 32.000 31.823 0.211 0.000 0.842 46 V HN 0.322 nan 8.190 nan 0.000 0.445 47 L N 1.367 122.602 121.223 0.021 0.000 2.464 47 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 47 L C -1.121 175.690 176.870 -0.098 0.000 0.965 47 L CA -0.286 54.443 54.840 -0.185 0.000 0.833 47 L CB 2.061 43.870 42.059 -0.416 0.000 1.296 47 L HN 0.301 nan 8.230 nan 0.000 0.405 48 A N 5.659 128.379 122.820 -0.168 0.000 2.356 48 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 48 A C -1.489 176.039 177.584 -0.092 0.000 1.075 48 A CA -0.467 51.513 52.037 -0.095 0.000 0.746 48 A CB 1.730 20.653 19.000 -0.129 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.522 122.083 120.570 -0.016 0.000 2.686 49 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 49 I C 0.391 176.538 176.117 0.050 0.000 1.114 49 I CA -0.673 60.614 61.300 -0.021 0.000 1.038 49 I CB 2.074 40.028 38.000 -0.075 0.000 1.238 49 I HN 0.775 nan 8.210 nan 0.000 0.420 50 G N 5.817 114.663 108.800 0.077 0.000 2.403 50 G HA2 0.493 4.453 3.960 -0.000 0.000 0.259 50 G HA3 0.493 4.453 3.960 -0.000 0.000 0.259 50 G C -0.262 174.781 174.900 0.238 0.000 1.244 50 G CA -0.323 44.865 45.100 0.147 0.000 0.849 50 G HN 0.624 nan 8.290 nan 0.000 0.532 51 V N 0.670 120.742 119.914 0.262 0.000 3.234 51 V HA 0.480 4.600 4.120 -0.000 0.000 0.317 51 V C 1.491 177.790 176.094 0.341 0.000 1.081 51 V CA -0.385 62.128 62.300 0.356 0.000 1.037 51 V CB 1.442 33.453 31.823 0.312 0.000 1.148 51 V HN 0.857 nan 8.190 nan 0.000 0.453 52 E N 1.068 121.488 120.200 0.367 0.000 2.108 52 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 52 E C 2.082 178.688 176.600 0.010 0.000 1.022 52 E CA 2.533 58.962 56.400 0.048 0.000 0.823 52 E CB -0.180 29.574 29.700 0.090 0.000 0.744 52 E HN 1.033 nan 8.360 nan 0.000 0.456 53 S N -1.753 113.982 115.700 0.058 0.000 2.447 53 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 53 S C 1.636 176.245 174.600 0.016 0.000 1.006 53 S CA 1.114 59.322 58.200 0.014 0.000 0.957 53 S CB 0.340 63.532 63.200 -0.014 0.000 0.773 53 S HN 0.576 nan 8.310 nan 0.000 0.507 54 G N 0.343 109.177 108.800 0.056 0.000 2.255 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 54 G C -0.269 174.676 174.900 0.076 0.000 0.998 54 G CA 0.010 45.148 45.100 0.064 0.000 0.656 54 G HN 0.513 nan 8.290 nan 0.000 0.490 55 D N 0.816 121.257 120.400 0.069 0.000 2.384 55 D HA 0.666 5.306 4.640 -0.000 0.000 0.244 55 D C 0.679 177.093 176.300 0.189 0.000 1.251 55 D CA 1.012 55.070 54.000 0.096 0.000 0.961 55 D CB 1.181 41.981 40.800 0.001 0.000 1.116 55 D HN 0.872 nan 8.370 nan 0.000 0.484 56 A N 0.114 123.071 122.820 0.228 0.000 2.435 56 A HA 0.676 4.996 4.320 -0.000 0.000 0.304 56 A C -0.399 177.255 177.584 0.117 0.000 1.064 56 A CA -0.765 51.368 52.037 0.160 0.000 0.727 56 A CB 0.884 19.933 19.000 0.081 0.000 1.284 56 A HN 0.506 nan 8.150 nan 0.000 0.415 57 I N -0.561 120.006 120.570 -0.004 0.000 2.607 57 I HA 0.875 5.045 4.170 -0.000 0.000 0.305 57 I C -0.876 175.096 176.117 -0.241 0.000 0.995 57 I CA -1.075 60.088 61.300 -0.228 0.000 1.148 57 I CB 1.821 39.630 38.000 -0.319 0.000 1.323 57 I HN 0.256 nan 8.210 nan 0.000 0.461 58 V N 3.767 123.426 119.914 -0.424 0.000 2.769 58 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 58 V C -0.718 175.038 176.094 -0.562 0.000 1.061 58 V CA -0.395 61.707 62.300 -0.330 0.000 0.931 58 V CB 1.753 33.429 31.823 -0.245 0.000 1.010 58 V HN 0.592 nan 8.190 nan 0.000 0.433 59 F N 1.296 121.154 119.950 -0.152 0.000 2.593 59 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 59 F C 0.099 175.842 175.800 -0.095 0.000 1.060 59 F CA -0.975 56.953 58.000 -0.119 0.000 0.940 59 F CB 1.596 40.529 39.000 -0.113 0.000 1.268 59 F HN 0.692 nan 8.300 nan 0.000 0.475 60 D N -0.615 119.859 120.400 0.124 0.000 2.478 60 D HA 0.237 4.877 4.640 -0.000 0.000 0.263 60 D C 0.656 177.011 176.300 0.092 0.000 1.153 60 D CA -0.793 53.244 54.000 0.062 0.000 1.038 60 D CB 0.536 41.352 40.800 0.026 0.000 1.120 60 D HN 0.610 nan 8.370 nan 0.000 0.564 61 K N -0.593 119.843 120.400 0.060 0.000 2.360 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 61 K C 0.214 176.835 176.600 0.034 0.000 1.046 61 K CA 1.223 57.540 56.287 0.050 0.000 0.940 61 K CB -0.640 31.868 32.500 0.015 0.000 0.748 61 K HN 0.381 nan 8.250 nan 0.000 0.465 62 N N 0.506 119.229 118.700 0.039 0.000 2.251 62 N HA 0.223 4.963 4.740 -0.000 0.000 0.217 62 N C -0.496 175.040 175.510 0.044 0.000 1.124 62 N CA 0.240 53.306 53.050 0.026 0.000 0.843 62 N CB 0.890 39.389 38.487 0.020 0.000 1.024 62 N HN 0.341 nan 8.380 nan 0.000 0.501 63 A N 0.718 123.580 122.820 0.069 0.000 2.860 63 A HA -0.277 4.043 4.320 -0.000 0.000 0.267 63 A C 0.319 178.041 177.584 0.231 0.000 1.421 63 A CA 0.892 52.980 52.037 0.084 0.000 0.831 63 A CB -1.907 17.078 19.000 -0.025 0.000 1.041 63 A HN 0.575 nan 8.150 nan 0.000 0.623 64 Q N -0.624 119.293 119.800 0.195 0.000 2.271 64 Q HA 0.515 4.855 4.340 -0.000 0.000 0.258 64 Q C 0.290 176.329 176.000 0.064 0.000 0.936 64 Q CA -0.851 55.028 55.803 0.127 0.000 0.909 64 Q CB 0.790 29.556 28.738 0.047 0.000 1.253 64 Q HN 0.568 nan 8.270 nan 0.000 0.440 65 R N 3.832 124.277 120.500 -0.093 0.000 2.491 65 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 65 R C -0.692 175.434 176.300 -0.291 0.000 1.072 65 R CA -0.005 55.828 56.100 -0.446 0.000 1.048 65 R CB 0.416 30.406 30.300 -0.517 0.000 0.983 65 R HN 0.601 nan 8.270 nan 0.000 0.450 66 I N 5.369 125.740 120.570 -0.331 0.000 2.315 66 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 66 I C 0.945 176.941 176.117 -0.202 0.000 1.006 66 I CA -0.244 60.936 61.300 -0.200 0.000 1.265 66 I CB 1.827 39.722 38.000 -0.175 0.000 1.387 66 I HN 0.556 nan 8.210 nan 0.000 0.475 67 V N 6.544 126.380 119.914 -0.131 0.000 3.125 67 V HA 0.386 4.506 4.120 -0.000 0.000 0.249 67 V C 0.704 176.771 176.094 -0.046 0.000 1.113 67 V CA 0.873 63.102 62.300 -0.118 0.000 1.106 67 V CB 0.548 32.314 31.823 -0.095 0.000 0.768 67 V HN 0.766 nan 8.190 nan 0.000 0.468 68 A N -0.531 122.290 122.820 0.002 0.000 2.427 68 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 68 A C -1.772 175.892 177.584 0.133 0.000 1.036 68 A CA -0.418 51.647 52.037 0.048 0.000 0.701 68 A CB 1.335 20.349 19.000 0.023 0.000 1.250 68 A HN 0.545 nan 8.150 nan 0.000 0.412 69 Y N 1.840 122.123 120.300 -0.028 0.000 2.275 69 Y HA 0.381 4.931 4.550 0.000 0.000 0.319 69 Y C -0.483 175.409 175.900 -0.012 0.000 1.204 69 Y CA -0.430 57.656 58.100 -0.023 0.000 1.136 69 Y CB 1.310 39.752 38.460 -0.030 0.000 1.228 69 Y HN 0.707 nan 8.280 nan 0.000 0.413 70 K N 4.108 124.330 120.400 -0.297 0.000 2.382 70 K HA 0.021 4.341 4.320 -0.000 0.000 0.275 70 K C -0.025 176.451 176.600 -0.207 0.000 1.009 70 K CA -0.165 55.998 56.287 -0.207 0.000 0.970 70 K CB 0.618 32.997 32.500 -0.202 0.000 0.934 70 K HN 0.749 nan 8.250 nan 0.000 0.479 71 E N 2.897 123.071 120.200 -0.045 0.000 2.708 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.260 71 E C -0.815 175.780 176.600 -0.009 0.000 0.937 71 E CA 0.898 57.309 56.400 0.018 0.000 0.953 71 E CB 0.460 30.172 29.700 0.020 0.000 0.915 71 E HN 0.358 nan 8.360 nan 0.000 0.487 72 K N 2.754 123.200 120.400 0.076 0.000 2.535 72 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 72 K C -1.634 175.025 176.600 0.099 0.000 0.942 72 K CA -0.642 55.689 56.287 0.073 0.000 0.798 72 K CB 1.726 34.291 32.500 0.107 0.000 1.267 72 K HN 0.447 nan 8.250 nan 0.000 0.434 73 S N 1.341 117.081 115.700 0.065 0.000 2.621 73 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 73 S C -1.214 173.421 174.600 0.058 0.000 1.093 73 S CA -0.735 57.503 58.200 0.063 0.000 1.017 73 S CB 1.924 65.151 63.200 0.045 0.000 1.077 73 S HN 0.351 nan 8.310 nan 0.000 0.517 74 V N 1.816 121.764 119.914 0.057 0.000 2.711 74 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 74 V C -0.596 175.523 176.094 0.042 0.000 1.097 74 V CA -0.798 61.532 62.300 0.050 0.000 0.906 74 V CB 1.974 33.833 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.052 123.470 120.400 0.030 0.000 2.213 75 K HA 0.822 5.142 4.320 -0.000 0.000 0.270 75 K C 0.043 176.654 176.600 0.018 0.000 1.002 75 K CA -0.180 56.120 56.287 0.022 0.000 0.868 75 K CB 1.615 34.124 32.500 0.016 0.000 1.093 75 K HN 0.908 nan 8.250 nan 0.000 0.454 76 A N 2.737 125.564 122.820 0.012 0.000 2.239 76 A HA 0.181 4.501 4.320 -0.000 0.000 0.303 76 A C 0.841 178.422 177.584 -0.006 0.000 1.114 76 A CA -0.264 51.776 52.037 0.005 0.000 0.871 76 A CB 0.345 19.345 19.000 0.000 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.685 119.508 120.200 -0.011 0.000 2.204 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 77 E C 0.621 177.201 176.600 -0.033 0.000 0.989 77 E CA 1.304 57.694 56.400 -0.016 0.000 0.824 77 E CB -0.178 29.515 29.700 -0.012 0.000 0.756 77 E HN 0.602 nan 8.360 nan 0.000 0.477 78 D N 0.458 120.828 120.400 -0.051 0.000 2.309 78 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 78 D C 1.521 177.794 176.300 -0.043 0.000 0.968 78 D CA 1.642 55.599 54.000 -0.071 0.000 0.882 78 D CB -0.147 40.595 40.800 -0.096 0.000 0.918 78 D HN 0.448 nan 8.370 nan 0.000 0.503 79 G N -0.533 108.252 108.800 -0.026 0.000 2.241 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 79 G C 0.468 175.363 174.900 -0.010 0.000 0.998 79 G CA 0.734 45.825 45.100 -0.015 0.000 0.621 79 G HN 0.707 nan 8.290 nan 0.000 0.519 80 S N -0.194 115.497 115.700 -0.015 0.000 2.593 80 S HA 0.675 5.145 4.470 -0.000 0.000 0.269 80 S C 0.274 174.879 174.600 0.008 0.000 1.334 80 S CA 0.123 58.320 58.200 -0.006 0.000 1.015 80 S CB 2.108 65.299 63.200 -0.015 0.000 0.912 80 S HN 1.927 nan 8.310 nan 0.000 0.541 81 V N -0.637 119.289 119.914 0.019 0.000 2.735 81 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 81 V C -0.249 175.876 176.094 0.051 0.000 1.061 81 V CA -0.605 61.715 62.300 0.033 0.000 0.913 81 V CB 1.391 33.233 31.823 0.031 0.000 1.005 81 V HN 1.191 nan 8.190 nan 0.000 0.428 82 S N 3.322 119.063 115.700 0.069 0.000 2.509 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.297 82 S C -0.614 174.042 174.600 0.094 0.000 1.118 82 S CA -0.694 57.568 58.200 0.103 0.000 1.074 82 S CB 1.631 64.916 63.200 0.141 0.000 1.038 82 S HN 1.279 nan 8.310 nan 0.000 0.498 83 V N 2.008 121.982 119.914 0.099 0.000 2.789 83 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 83 V C -0.776 175.368 176.094 0.084 0.000 1.073 83 V CA -0.711 61.643 62.300 0.089 0.000 0.921 83 V CB 1.860 33.728 31.823 0.075 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.638 123.615 119.914 0.105 0.000 2.638 84 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 84 V C -0.643 175.565 176.094 0.189 0.000 1.052 84 V CA -0.433 61.917 62.300 0.083 0.000 0.885 84 V CB 1.770 33.593 31.823 -0.001 0.000 0.999 84 V HN 0.961 nan 8.190 nan 0.000 0.424 85 Q N 3.075 122.959 119.800 0.140 0.000 2.280 85 Q HA 0.626 4.966 4.340 -0.000 0.000 0.259 85 Q C -2.309 173.766 176.000 0.126 0.000 0.964 85 Q CA -0.344 55.572 55.803 0.188 0.000 0.844 85 Q CB 2.585 31.392 28.738 0.114 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.278 123.287 119.914 0.158 0.000 2.459 86 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 86 V C -0.612 175.531 176.094 0.082 0.000 1.029 86 V CA -0.537 61.810 62.300 0.079 0.000 0.874 86 V CB 1.708 33.544 31.823 0.022 0.000 0.985 86 V HN 0.783 nan 8.190 nan 0.000 0.438 87 E N 3.866 124.111 120.200 0.074 0.000 2.278 87 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 87 E C -0.029 176.629 176.600 0.097 0.000 0.890 87 E CA -0.571 55.872 56.400 0.072 0.000 0.770 87 E CB 1.068 30.809 29.700 0.069 0.000 1.212 87 E HN 0.738 nan 8.360 nan 0.000 0.415 88 N N 3.338 122.080 118.700 0.069 0.000 2.747 88 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 88 N C 0.487 176.051 175.510 0.091 0.000 1.107 88 N CA 2.082 55.186 53.050 0.090 0.000 0.707 88 N CB -1.128 37.437 38.487 0.130 0.000 1.054 88 N HN 0.947 nan 8.380 nan 0.000 0.555 89 G N -2.918 105.849 108.800 -0.054 0.000 2.176 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G C 0.009 174.538 174.900 -0.619 0.000 0.979 89 G CA 0.409 45.316 45.100 -0.322 0.000 0.641 89 G HN 0.435 nan 8.290 nan 0.000 0.530 90 F N -0.277 119.646 119.950 -0.046 0.000 2.576 90 F HA 0.683 5.210 4.527 -0.000 0.000 0.313 90 F C 0.541 176.320 175.800 -0.034 0.000 1.078 90 F CA -1.081 56.893 58.000 -0.043 0.000 0.921 90 F CB 1.733 40.720 39.000 -0.021 0.000 1.232 90 F HN 0.083 nan 8.300 nan 0.000 0.459 91 M N 2.848 122.530 119.600 0.138 0.000 2.269 91 M HA 0.079 4.559 4.480 -0.000 0.000 0.350 91 M C 0.278 176.633 176.300 0.092 0.000 1.429 91 M CA 0.345 55.686 55.300 0.069 0.000 1.063 91 M CB 0.745 33.364 32.600 0.031 0.000 1.841 91 M HN 0.696 nan 8.290 nan 0.000 0.455 92 K N 2.557 123.001 120.400 0.073 0.000 2.365 92 K HA 0.254 4.574 4.320 -0.000 0.000 0.195 92 K C -0.444 176.190 176.600 0.056 0.000 1.079 92 K CA 0.887 57.214 56.287 0.066 0.000 0.979 92 K CB 0.771 33.309 32.500 0.065 0.000 0.929 92 K HN 0.740 nan 8.250 nan 0.000 0.523 93 Q N -1.134 118.699 119.800 0.055 0.000 2.309 93 Q HA 0.560 4.900 4.340 -0.000 0.000 0.273 93 Q C -0.757 175.268 176.000 0.042 0.000 1.040 93 Q CA -0.565 55.270 55.803 0.055 0.000 0.834 93 Q CB 2.493 31.268 28.738 0.062 0.000 1.345 93 Q HN 0.247 nan 8.270 nan 0.000 0.414 94 G N 1.304 110.135 108.800 0.052 0.000 2.315 94 G HA2 0.019 3.979 3.960 -0.000 0.000 0.296 94 G HA3 0.019 3.979 3.960 -0.000 0.000 0.296 94 G C -1.687 173.255 174.900 0.070 0.000 1.289 94 G CA -0.637 44.477 45.100 0.023 0.000 0.996 94 G HN 0.818 nan 8.290 nan 0.000 0.487 95 H N -0.676 118.414 119.070 0.033 0.000 2.949 95 H HA 0.728 5.284 4.556 0.000 0.000 0.356 95 H C -0.343 174.998 175.328 0.022 0.000 1.212 95 H CA -0.926 55.143 56.048 0.034 0.000 1.136 95 H CB 1.165 30.951 29.762 0.041 0.000 1.869 95 H HN 0.696 nan 8.280 nan 0.000 0.556 96 R N 0.153 120.746 120.500 0.156 0.000 2.539 96 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 96 R C 0.329 176.709 176.300 0.133 0.000 1.077 96 R CA 0.660 56.800 56.100 0.067 0.000 1.097 96 R CB 0.766 31.107 30.300 0.068 0.000 1.018 96 R HN 1.006 nan 8.270 nan 0.000 0.483 97 G N 1.381 110.161 108.800 -0.033 0.000 2.409 97 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.421 97 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.421 97 G C -1.478 173.335 174.900 -0.145 0.000 1.259 97 G CA -0.933 44.127 45.100 -0.067 0.000 1.011 97 G HN 0.574 nan 8.290 nan 0.000 0.497 98 W N 0.397 121.761 121.300 0.107 0.000 2.303 98 W HA 0.526 5.186 4.660 -0.000 0.000 0.318 98 W C 1.551 178.119 176.519 0.080 0.000 1.362 98 W CA -0.433 56.957 57.345 0.074 0.000 1.234 98 W CB 0.498 30.011 29.460 0.087 0.000 1.248 98 W HN 0.401 nan 8.180 nan 0.000 0.546 99 L N 3.909 125.263 121.223 0.219 0.000 2.592 99 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 99 L C 0.087 177.041 176.870 0.140 0.000 1.127 99 L CA 0.039 54.925 54.840 0.076 0.000 0.884 99 L CB -0.486 41.534 42.059 -0.065 0.000 1.065 99 L HN 0.154 nan 8.230 nan 0.000 0.457 100 V N -0.823 119.215 119.914 0.207 0.000 2.789 100 V HA 0.218 4.338 4.120 -0.000 0.000 0.311 100 V C -0.884 175.279 176.094 0.115 0.000 1.073 100 V CA -0.867 61.510 62.300 0.128 0.000 0.921 100 V CB 2.793 34.665 31.823 0.081 0.000 1.009 100 V HN -0.057 nan 8.190 nan 0.000 0.426 101 D N 2.926 123.369 120.400 0.071 0.000 2.339 101 D HA 0.270 4.910 4.640 -0.000 0.000 0.256 101 D C 0.587 176.879 176.300 -0.015 0.000 1.214 101 D CA 0.350 54.383 54.000 0.055 0.000 0.877 101 D CB 0.922 41.756 40.800 0.057 0.000 1.111 101 D HN 0.427 nan 8.370 nan 0.000 0.478 102 L N 2.504 123.703 121.223 -0.040 0.000 2.575 102 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 102 L C 2.060 178.906 176.870 -0.040 0.000 1.075 102 L CA 0.457 55.228 54.840 -0.115 0.000 0.867 102 L CB 0.067 41.964 42.059 -0.269 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.530 111.051 114.554 0.045 0.000 3.037 103 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 103 T C 1.306 176.024 174.700 0.030 0.000 1.079 103 T CA 0.457 62.607 62.100 0.084 0.000 1.067 103 T CB 0.521 69.538 68.868 0.248 0.000 0.948 103 T HN 0.366 nan 8.240 nan 0.000 0.496 104 G N 3.080 111.909 108.800 0.049 0.000 2.550 104 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.277 104 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.277 104 G C 0.488 175.453 174.900 0.109 0.000 1.190 104 G CA 0.388 45.521 45.100 0.054 0.000 0.971 104 G HN 0.819 nan 8.290 nan 0.000 0.559 105 E N -0.086 120.165 120.200 0.085 0.000 2.463 105 E HA 0.374 4.724 4.350 -0.000 0.000 0.193 105 E C 1.132 177.714 176.600 -0.030 0.000 1.041 105 E CA -0.321 56.115 56.400 0.061 0.000 0.879 105 E CB 0.279 30.040 29.700 0.100 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.226 124.469 121.223 0.032 0.000 2.389 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 106 L C -0.306 176.668 176.870 0.174 0.000 1.167 106 L CA -0.625 54.266 54.840 0.086 0.000 1.045 106 L CB 0.555 42.663 42.059 0.082 0.000 1.351 106 L HN 0.122 nan 8.230 nan 0.000 0.419 107 V N -0.230 119.733 119.914 0.081 0.000 2.994 107 V HA 0.882 5.002 4.120 -0.000 0.000 0.318 107 V C 0.818 176.954 176.094 0.071 0.000 1.085 107 V CA 0.048 62.410 62.300 0.104 0.000 0.998 107 V CB 1.433 33.301 31.823 0.074 0.000 1.063 107 V HN 0.734 nan 8.190 nan 0.000 0.447 108 G N 0.416 109.252 108.800 0.061 0.000 2.160 108 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 108 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 108 G C 0.089 174.976 174.900 -0.021 0.000 1.022 108 G CA 0.102 45.215 45.100 0.021 0.000 0.741 108 G HN 1.141 nan 8.290 nan 0.000 0.508 109 C N -0.203 119.063 119.300 -0.057 0.000 2.407 109 C HA 0.838 5.298 4.460 -0.000 0.000 0.366 109 C C 0.959 175.810 174.990 -0.232 0.000 1.213 109 C CA -0.214 58.717 59.018 -0.144 0.000 2.011 109 C CB 1.945 29.555 27.740 -0.217 0.000 2.306 109 C HN 0.506 nan 8.230 nan 0.000 0.527 110 S N 1.671 117.237 115.700 -0.223 0.000 2.060 110 S HA 0.269 4.739 4.470 -0.000 0.000 0.156 110 S C -2.744 171.764 174.600 -0.153 0.000 1.690 110 S CA -0.420 57.662 58.200 -0.196 0.000 1.238 110 S CB 0.077 63.165 63.200 -0.186 0.000 1.150 110 S HN 0.582 nan 8.310 nan 0.000 0.437 111 P HA -0.064 nan 4.420 nan 0.000 0.260 111 P C 0.189 177.425 177.300 -0.108 0.000 1.172 111 P CA 0.140 63.012 63.100 -0.380 0.000 0.760 111 P CB 0.354 31.483 31.700 -0.952 0.000 0.773 112 V N 5.706 125.587 119.914 -0.055 0.000 2.540 112 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 112 V C 1.189 177.274 176.094 -0.014 0.000 1.024 112 V CA 0.697 62.941 62.300 -0.095 0.000 1.105 112 V CB 0.834 32.489 31.823 -0.280 0.000 0.938 112 V HN 0.418 nan 8.190 nan 0.000 0.482 113 V N 6.211 126.135 119.914 0.016 0.000 3.431 113 V HA 0.675 4.795 4.120 -0.000 0.000 0.253 113 V C 0.708 176.811 176.094 0.014 0.000 1.184 113 V CA 1.175 63.486 62.300 0.019 0.000 1.104 113 V CB 0.230 32.054 31.823 0.002 0.000 0.799 113 V HN 1.373 nan 8.190 nan 0.000 0.462 114 A N -0.442 122.405 122.820 0.044 0.000 2.490 114 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 114 A C -1.189 176.474 177.584 0.131 0.000 1.047 114 A CA -0.361 51.710 52.037 0.057 0.000 0.632 114 A CB 1.036 20.043 19.000 0.012 0.000 1.323 114 A HN 0.224 nan 8.150 nan 0.000 0.448 115 E N -0.290 119.996 120.200 0.142 0.000 2.272 115 E HA 0.717 5.067 4.350 -0.000 0.000 0.269 115 E C -2.073 174.700 176.600 0.288 0.000 0.877 115 E CA -0.452 56.065 56.400 0.195 0.000 0.755 115 E CB 1.733 31.474 29.700 0.068 0.000 1.192 115 E HN 1.006 nan 8.360 nan 0.000 0.422 116 F N 2.206 122.254 119.950 0.163 0.000 2.650 116 F HA 0.447 4.974 4.527 -0.000 0.000 0.310 116 F C 0.421 176.307 175.800 0.144 0.000 1.112 116 F CA 0.329 58.391 58.000 0.103 0.000 0.986 116 F CB 1.911 40.921 39.000 0.017 0.000 1.285 116 F HN 0.613 nan 8.300 nan 0.000 0.440 117 G N 2.653 110.964 108.800 -0.815 0.000 2.296 117 G HA2 0.120 4.080 3.960 -0.000 0.000 0.282 117 G HA3 0.120 4.080 3.960 -0.000 0.000 0.282 117 G C 1.182 175.895 174.900 -0.312 0.000 1.014 117 G CA 1.193 45.955 45.100 -0.564 0.000 0.812 117 G HN 2.430 nan 8.290 nan 0.000 0.508 118 G N -2.009 106.627 108.800 -0.274 0.000 2.141 118 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 118 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 118 G C 0.056 174.650 174.900 -0.510 0.000 0.982 118 G CA 0.742 45.629 45.100 -0.355 0.000 0.662 118 G HN 1.333 nan 8.290 nan 0.000 0.527 119 H N -0.318 118.684 119.070 -0.112 0.000 2.637 119 H HA 0.502 5.058 4.556 -0.000 0.000 0.363 119 H C 0.283 175.534 175.328 -0.127 0.000 1.131 119 H CA -0.668 55.239 56.048 -0.236 0.000 1.183 119 H CB 1.288 30.685 29.762 -0.608 0.000 1.637 119 H HN 0.220 nan 8.280 nan 0.000 0.531 120 R N 1.908 122.358 120.500 -0.083 0.000 2.349 120 R HA 0.314 4.654 4.340 -0.000 0.000 0.299 120 R C -0.862 175.356 176.300 -0.136 0.000 1.027 120 R CA -0.434 55.584 56.100 -0.136 0.000 0.958 120 R CB 0.898 30.916 30.300 -0.471 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.252 120.587 120.300 0.058 0.000 2.429 121 Y HA 0.457 5.007 4.550 0.000 0.000 0.342 121 Y C 0.371 176.361 175.900 0.149 0.000 1.004 121 Y CA -0.745 57.442 58.100 0.146 0.000 1.075 121 Y CB 2.040 40.551 38.460 0.084 0.000 1.214 121 Y HN 0.624 nan 8.280 nan 0.000 0.455 122 A N 1.607 124.624 122.820 0.329 0.000 2.279 122 A HA 0.628 4.948 4.320 -0.000 0.000 0.303 122 A C 0.097 177.737 177.584 0.094 0.000 1.108 122 A CA -0.421 51.749 52.037 0.221 0.000 0.830 122 A CB 0.224 19.296 19.000 0.119 0.000 1.106 122 A HN 0.775 nan 8.150 nan 0.000 0.493 123 S N 0.230 115.940 115.700 0.015 0.000 2.671 123 S HA 0.826 5.296 4.470 -0.000 0.000 0.272 123 S C 0.715 175.295 174.600 -0.033 0.000 1.174 123 S CA 0.180 58.367 58.200 -0.022 0.000 1.004 123 S CB 0.652 63.813 63.200 -0.065 0.000 1.077 123 S HN 2.702 nan 8.310 nan 0.000 0.553 124 G N -0.018 108.770 108.800 -0.020 0.000 2.472 124 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.205 124 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.205 124 G C -0.703 174.193 174.900 -0.005 0.000 1.270 124 G CA -0.207 44.886 45.100 -0.013 0.000 0.974 124 G HN 1.133 nan 8.290 nan 0.000 0.542 125 M N 0.329 119.925 119.600 -0.008 0.000 2.300 125 M HA 0.682 5.162 4.480 -0.000 0.000 0.348 125 M C -0.651 175.643 176.300 -0.010 0.000 1.151 125 M CA -0.826 54.469 55.300 -0.008 0.000 1.046 125 M CB 1.706 34.304 32.600 -0.004 0.000 1.647 125 M HN 0.610 nan 8.290 nan 0.000 0.451 126 V N 6.709 126.615 119.914 -0.013 0.000 2.378 126 V HA 0.451 4.571 4.120 -0.000 0.000 0.288 126 V C -0.258 175.828 176.094 -0.014 0.000 1.016 126 V CA -0.593 61.699 62.300 -0.014 0.000 0.840 126 V CB 1.393 33.204 31.823 -0.021 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.900 125.470 120.570 -0.001 0.000 2.336 127 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 127 I C -0.433 175.695 176.117 0.018 0.000 0.991 127 I CA -0.633 60.674 61.300 0.013 0.000 1.227 127 I CB 1.940 39.956 38.000 0.026 0.000 1.366 127 I HN 0.291 nan 8.210 nan 0.000 0.466 128 V N 6.167 126.089 119.914 0.014 0.000 2.328 128 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 128 V C 0.148 176.307 176.094 0.110 0.000 1.021 128 V CA -0.024 62.295 62.300 0.031 0.000 0.838 128 V CB 1.191 32.965 31.823 -0.083 0.000 0.999 128 V HN 0.886 nan 8.190 nan 0.000 0.447 129 T N 2.898 117.559 114.554 0.178 0.000 2.587 129 T HA 0.885 5.235 4.350 -0.000 0.000 0.282 129 T C -0.288 174.517 174.700 0.175 0.000 1.018 129 T CA 0.270 62.466 62.100 0.161 0.000 1.120 129 T CB 1.628 70.551 68.868 0.092 0.000 1.538 129 T HN 1.631 nan 8.240 nan 0.000 0.480 130 G N 1.057 109.908 108.800 0.085 0.000 2.406 130 G HA2 0.229 4.189 3.960 -0.000 0.000 0.680 130 G HA3 0.229 4.189 3.960 -0.000 0.000 0.680 130 G C -1.524 173.376 174.900 0.001 0.000 1.338 130 G CA -0.445 44.667 45.100 0.020 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.445 120.827 120.400 -0.029 0.000 2.358 131 K HA 0.734 5.054 4.320 -0.000 0.000 0.260 131 K C 0.491 177.059 176.600 -0.053 0.000 0.956 131 K CA 0.194 56.466 56.287 -0.025 0.000 0.834 131 K CB 1.279 33.768 32.500 -0.017 0.000 1.102 131 K HN 1.916 nan 8.250 nan 0.000 0.431 132 G N 2.005 110.777 108.800 -0.047 0.000 2.336 132 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.286 132 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.286 132 G C -0.422 174.454 174.900 -0.040 0.000 1.269 132 G CA -0.647 44.415 45.100 -0.063 0.000 0.873 132 G HN 0.503 nan 8.290 nan 0.000 0.494 133 N N 0.158 118.831 118.700 -0.045 0.000 2.290 133 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 133 N C 1.143 176.672 175.510 0.032 0.000 1.016 133 N CA 0.818 53.865 53.050 -0.006 0.000 0.871 133 N CB -0.125 38.360 38.487 -0.003 0.000 0.987 133 N HN 0.374 nan 8.380 nan 0.000 0.431 134 S N 0.713 116.403 115.700 -0.017 0.000 2.546 134 S HA 0.198 4.668 4.470 -0.000 0.000 0.290 134 S C 0.816 175.565 174.600 0.248 0.000 1.262 134 S CA -0.410 57.838 58.200 0.081 0.000 1.083 134 S CB 0.451 63.497 63.200 -0.256 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.630 111.642 108.800 0.354 0.000 2.403 135 G HA2 0.291 4.251 3.960 -0.000 0.000 0.259 135 G HA3 0.291 4.251 3.960 -0.000 0.000 0.259 135 G C 0.496 175.615 174.900 0.365 0.000 1.244 135 G CA -0.628 44.659 45.100 0.312 0.000 0.849 135 G HN 0.589 nan 8.290 nan 0.000 0.532 136 K N 1.118 121.680 120.400 0.271 0.000 2.116 136 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 136 K C 2.746 179.378 176.600 0.053 0.000 1.052 136 K CA 1.298 57.683 56.287 0.163 0.000 0.952 136 K CB -0.303 32.284 32.500 0.145 0.000 0.729 136 K HN 0.471 nan 8.250 nan 0.000 0.446 137 T N 1.474 116.094 114.554 0.110 0.000 2.684 137 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 137 T C -1.036 173.767 174.700 0.172 0.000 1.036 137 T CA 1.460 63.644 62.100 0.140 0.000 1.148 137 T CB -0.866 68.108 68.868 0.177 0.000 0.863 137 T HN 0.125 nan 8.240 nan 0.000 0.436 138 P HA 0.004 nan 4.420 nan 0.000 0.218 138 P C 1.660 178.953 177.300 -0.012 0.000 1.149 138 P CA 0.460 63.652 63.100 0.154 0.000 0.817 138 P CB -0.113 31.759 31.700 0.287 0.000 0.785 139 L N 0.411 121.550 121.223 -0.140 0.000 2.056 139 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 139 L C 2.092 178.737 176.870 -0.375 0.000 1.078 139 L CA 2.080 56.678 54.840 -0.404 0.000 0.749 139 L CB -1.206 40.342 42.059 -0.853 0.000 0.901 139 L HN -0.058 nan 8.230 nan 0.000 0.433 140 V N -2.755 116.978 119.914 -0.301 0.000 2.407 140 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 140 V C 2.536 178.370 176.094 -0.433 0.000 1.055 140 V CA 1.504 63.595 62.300 -0.348 0.000 1.049 140 V CB -1.259 30.385 31.823 -0.298 0.000 0.662 140 V HN 0.447 nan 8.190 nan 0.000 0.455 141 H N 0.920 119.846 119.070 -0.240 0.000 2.389 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 141 H C 2.502 177.596 175.328 -0.390 0.000 1.081 141 H CA 1.839 57.719 56.048 -0.280 0.000 1.345 141 H CB -0.139 29.595 29.762 -0.046 0.000 1.393 141 H HN 0.581 nan 8.280 nan 0.000 0.520 142 A N 0.885 123.583 122.820 -0.204 0.000 1.930 142 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 142 A C 2.440 179.776 177.584 -0.414 0.000 1.175 142 A CA 0.915 52.797 52.037 -0.258 0.000 0.627 142 A CB -0.583 18.279 19.000 -0.229 0.000 0.815 142 A HN 0.258 nan 8.150 nan 0.000 0.443 143 L N 0.022 120.970 121.223 -0.459 0.000 2.156 143 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 143 L C 2.378 178.896 176.870 -0.586 0.000 1.095 143 L CA 1.915 56.438 54.840 -0.527 0.000 0.770 143 L CB -0.937 40.847 42.059 -0.459 0.000 0.914 143 L HN 0.311 nan 8.230 nan 0.000 0.439 144 G N -1.242 107.143 108.800 -0.692 0.000 2.421 144 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 144 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 144 G C 1.514 175.945 174.900 -0.782 0.000 1.171 144 G CA 0.655 45.210 45.100 -0.909 0.000 0.775 144 G HN 0.403 nan 8.290 nan 0.000 0.543 145 E N 1.100 120.876 120.200 -0.707 0.000 2.072 145 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 145 E C 2.819 179.245 176.600 -0.290 0.000 0.985 145 E CA 1.146 57.409 56.400 -0.228 0.000 0.801 145 E CB -0.338 29.318 29.700 -0.072 0.000 0.750 145 E HN 0.272 nan 8.360 nan 0.000 0.452 146 A N 1.306 123.815 122.820 -0.518 0.000 1.877 146 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 146 A C 2.433 179.648 177.584 -0.615 0.000 1.186 146 A CA 1.233 52.772 52.037 -0.830 0.000 0.620 146 A CB -0.664 17.371 19.000 -1.609 0.000 0.822 146 A HN 0.302 nan 8.150 nan 0.000 0.443 147 L N -0.806 120.099 121.223 -0.529 0.000 2.217 147 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 147 L C 2.722 179.471 176.870 -0.201 0.000 1.107 147 L CA 0.726 55.359 54.840 -0.345 0.000 0.783 147 L CB -0.798 41.045 42.059 -0.361 0.000 0.919 147 L HN 0.496 nan 8.230 nan 0.000 0.442 148 G N -0.253 108.438 108.800 -0.182 0.000 2.422 148 G HA2 0.061 4.021 3.960 -0.000 0.000 0.218 148 G HA3 0.061 4.021 3.960 -0.000 0.000 0.218 148 G C 1.286 176.158 174.900 -0.047 0.000 1.146 148 G CA 0.885 45.942 45.100 -0.073 0.000 0.769 148 G HN 0.519 nan 8.290 nan 0.000 0.547 149 G N 0.501 109.268 108.800 -0.055 0.000 2.677 149 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.321 149 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.321 149 G C 1.257 176.166 174.900 0.014 0.000 1.181 149 G CA 1.032 46.129 45.100 -0.005 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.409 121.820 120.400 0.020 0.000 2.296 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 150 K C 0.119 176.733 176.600 0.022 0.000 1.048 150 K CA 0.875 57.176 56.287 0.024 0.000 0.966 150 K CB 0.029 32.545 32.500 0.027 0.000 0.754 150 K HN 0.478 nan 8.250 nan 0.000 0.466 151 D N 1.096 121.506 120.400 0.018 0.000 2.277 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.250 151 D C -0.189 176.123 176.300 0.021 0.000 1.032 151 D CA -0.280 53.733 54.000 0.022 0.000 0.947 151 D CB 1.253 42.065 40.800 0.021 0.000 1.159 151 D HN -0.147 nan 8.370 nan 0.000 0.460 152 K N 0.302 120.704 120.400 0.003 0.000 2.168 152 K HA 0.252 4.572 4.320 -0.000 0.000 0.258 152 K C -0.346 176.231 176.600 -0.038 0.000 1.010 152 K CA -0.508 55.750 56.287 -0.048 0.000 0.929 152 K CB 0.616 33.042 32.500 -0.125 0.000 0.998 152 K HN 0.434 nan 8.250 nan 0.000 0.479 153 Y N -1.485 118.740 120.300 -0.124 0.000 2.457 153 Y HA 0.659 5.209 4.550 0.000 0.000 0.333 153 Y C -0.594 175.179 175.900 -0.211 0.000 1.119 153 Y CA -1.459 56.545 58.100 -0.160 0.000 1.143 153 Y CB 1.000 39.373 38.460 -0.145 0.000 1.230 153 Y HN 0.484 nan 8.280 nan 0.000 0.469 154 A N 1.728 124.455 122.820 -0.155 0.000 2.306 154 A HA 0.678 4.998 4.320 -0.000 0.000 0.314 154 A C -0.569 176.985 177.584 -0.050 0.000 1.164 154 A CA -0.619 51.259 52.037 -0.265 0.000 0.822 154 A CB 0.326 19.111 19.000 -0.358 0.000 1.130 154 A HN 0.806 nan 8.150 nan 0.000 0.496 155 T N 2.027 116.534 114.554 -0.078 0.000 2.786 155 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 155 T C -0.594 174.100 174.700 -0.010 0.000 0.992 155 T CA -0.250 61.861 62.100 0.018 0.000 0.954 155 T CB 1.042 69.966 68.868 0.092 0.000 0.934 155 T HN 0.398 nan 8.240 nan 0.000 0.440 156 V N 5.147 125.074 119.914 0.021 0.000 2.350 156 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 156 V C 0.325 176.479 176.094 0.100 0.000 1.028 156 V CA -0.774 61.557 62.300 0.053 0.000 0.860 156 V CB 1.053 32.922 31.823 0.077 0.000 0.990 156 V HN 0.695 nan 8.190 nan 0.000 0.453 157 R N 4.094 124.606 120.500 0.020 0.000 2.346 157 R HA 0.672 5.012 4.340 -0.000 0.000 0.311 157 R C -1.318 175.070 176.300 0.145 0.000 0.983 157 R CA -0.462 55.584 56.100 -0.091 0.000 0.880 157 R CB 1.848 31.725 30.300 -0.706 0.000 1.100 157 R HN 0.587 nan 8.270 nan 0.000 0.453 158 F N 0.161 120.173 119.950 0.103 0.000 2.615 158 F HA 0.364 4.891 4.527 -0.000 0.000 0.312 158 F C 0.298 176.146 175.800 0.080 0.000 1.119 158 F CA -0.395 57.609 58.000 0.006 0.000 0.979 158 F CB 1.950 40.645 39.000 -0.510 0.000 1.266 158 F HN 0.712 nan 8.300 nan 0.000 0.444 159 G N 3.227 111.574 108.800 -0.755 0.000 2.356 159 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.296 159 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.296 159 G C -0.513 174.159 174.900 -0.380 0.000 1.022 159 G CA 0.680 45.340 45.100 -0.734 0.000 0.961 159 G HN 0.727 nan 8.290 nan 0.000 0.510 160 E N -0.393 119.594 120.200 -0.356 0.000 2.266 160 E HA 0.570 4.920 4.350 -0.000 0.000 0.268 160 E C -1.988 174.338 176.600 -0.458 0.000 0.879 160 E CA -2.309 53.776 56.400 -0.525 0.000 0.762 160 E CB 1.901 31.029 29.700 -0.953 0.000 1.199 160 E HN -0.009 nan 8.360 nan 0.000 0.422 161 P HA 0.108 nan 4.420 nan 0.000 0.228 161 P C -0.905 176.287 177.300 -0.180 0.000 1.748 161 P CA -0.017 62.968 63.100 -0.191 0.000 0.909 161 P CB -0.119 31.500 31.700 -0.134 0.000 1.882 162 L N 0.283 121.362 121.223 -0.240 0.000 2.301 162 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 162 L C 0.817 177.737 176.870 0.082 0.000 1.016 162 L CA -1.147 53.628 54.840 -0.108 0.000 0.821 162 L CB 1.526 43.473 42.059 -0.186 0.000 1.346 162 L HN 0.020 nan 8.230 nan 0.000 0.429 163 S N -0.367 115.398 115.700 0.107 0.000 2.560 163 S HA 0.404 4.874 4.470 -0.000 0.000 0.284 163 S C 1.041 175.749 174.600 0.180 0.000 1.327 163 S CA 0.213 58.483 58.200 0.116 0.000 1.055 163 S CB 0.521 63.761 63.200 0.067 0.000 0.868 163 S HN 1.476 nan 8.310 nan 0.000 0.506 164 G N 1.284 110.158 108.800 0.123 0.000 2.168 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 164 G C -0.146 174.798 174.900 0.072 0.000 0.977 164 G CA 0.469 45.616 45.100 0.078 0.000 0.659 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.927 121.240 120.300 0.021 0.000 2.359 165 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 165 Y C 0.895 176.821 175.900 0.043 0.000 1.058 165 Y CA -0.168 57.949 58.100 0.028 0.000 1.244 165 Y CB 0.745 39.200 38.460 -0.008 0.000 1.187 165 Y HN 0.309 nan 8.280 nan 0.000 0.510 166 N N 1.037 119.839 118.700 0.170 0.000 2.530 166 N HA 0.062 4.802 4.740 -0.000 0.000 0.273 166 N C 0.364 176.032 175.510 0.263 0.000 1.173 166 N CA 0.310 53.484 53.050 0.206 0.000 0.967 166 N CB 0.833 39.451 38.487 0.219 0.000 1.109 166 N HN 0.673 nan 8.380 nan 0.000 0.453 167 T N -1.648 113.035 114.554 0.214 0.000 3.111 167 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 167 T C -0.239 174.668 174.700 0.345 0.000 0.983 167 T CA -0.530 61.638 62.100 0.113 0.000 0.900 167 T CB -0.205 68.654 68.868 -0.015 0.000 1.132 167 T HN 0.454 nan 8.240 nan 0.000 0.531 168 D N 0.786 121.426 120.400 0.400 0.000 2.317 168 D HA 0.228 4.868 4.640 -0.000 0.000 0.234 168 D C 0.450 176.989 176.300 0.398 0.000 1.112 168 D CA -0.789 53.423 54.000 0.353 0.000 0.840 168 D CB 0.966 41.898 40.800 0.220 0.000 1.078 168 D HN 0.061 nan 8.370 nan 0.000 0.486 169 F N 4.938 125.056 119.950 0.280 0.000 2.120 169 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 169 F C 1.658 177.517 175.800 0.098 0.000 1.095 169 F CA 1.515 59.587 58.000 0.121 0.000 1.249 169 F CB 0.098 39.199 39.000 0.168 0.000 0.995 169 F HN 0.383 nan 8.300 nan 0.000 0.480 170 N N 0.067 118.897 118.700 0.216 0.000 2.244 170 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 170 N C 1.995 177.506 175.510 0.002 0.000 1.016 170 N CA 1.433 54.547 53.050 0.106 0.000 0.866 170 N CB -0.589 38.008 38.487 0.183 0.000 0.980 170 N HN 0.251 nan 8.380 nan 0.000 0.430 171 V N 0.853 120.790 119.914 0.039 0.000 2.548 171 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 171 V C 1.934 178.006 176.094 -0.037 0.000 1.055 171 V CA 0.877 63.194 62.300 0.028 0.000 1.065 171 V CB -0.613 31.260 31.823 0.083 0.000 0.681 171 V HN 0.132 nan 8.190 nan 0.000 0.462 172 F N 1.861 121.602 119.950 -0.348 0.000 2.075 172 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 172 F C 2.343 177.830 175.800 -0.522 0.000 1.113 172 F CA 2.204 59.859 58.000 -0.574 0.000 1.218 172 F CB -0.663 37.600 39.000 -1.228 0.000 0.984 172 F HN 0.114 nan 8.300 nan 0.000 0.472 173 V N -1.741 117.744 119.914 -0.715 0.000 2.594 173 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 173 V C 2.177 178.033 176.094 -0.397 0.000 1.069 173 V CA 2.218 64.124 62.300 -0.655 0.000 1.082 173 V CB -0.960 30.600 31.823 -0.438 0.000 0.680 173 V HN 0.460 nan 8.190 nan 0.000 0.469 174 D N 0.682 120.943 120.400 -0.231 0.000 2.097 174 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 174 D C 1.754 177.913 176.300 -0.235 0.000 0.984 174 D CA 1.729 55.668 54.000 -0.102 0.000 0.826 174 D CB -0.027 40.791 40.800 0.029 0.000 0.973 174 D HN 0.490 nan 8.370 nan 0.000 0.460 175 D N 0.450 120.716 120.400 -0.223 0.000 2.144 175 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 175 D C 2.282 178.415 176.300 -0.278 0.000 0.984 175 D CA 0.458 54.340 54.000 -0.197 0.000 0.834 175 D CB -0.188 40.541 40.800 -0.119 0.000 0.955 175 D HN 0.394 nan 8.370 nan 0.000 0.465 176 I N 1.060 121.370 120.570 -0.434 0.000 2.252 176 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 176 I C 2.501 178.393 176.117 -0.375 0.000 1.102 176 I CA 0.880 61.922 61.300 -0.431 0.000 1.385 176 I CB -0.225 37.402 38.000 -0.621 0.000 1.064 176 I HN -0.083 nan 8.210 nan 0.000 0.414 177 A N 1.020 123.544 122.820 -0.493 0.000 1.877 177 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 177 A C 2.449 179.722 177.584 -0.518 0.000 1.186 177 A CA 1.970 53.630 52.037 -0.628 0.000 0.620 177 A CB -0.699 17.612 19.000 -1.148 0.000 0.822 177 A HN 0.374 nan 8.150 nan 0.000 0.443 178 R N -0.342 119.873 120.500 -0.474 0.000 2.081 178 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 178 R C 2.271 178.511 176.300 -0.099 0.000 1.131 178 R CA 1.570 57.512 56.100 -0.263 0.000 0.960 178 R CB -0.465 29.732 30.300 -0.172 0.000 0.856 178 R HN 0.416 nan 8.270 nan 0.000 0.436 179 A N 1.058 123.834 122.820 -0.073 0.000 1.883 179 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 179 A C 2.244 179.886 177.584 0.096 0.000 1.186 179 A CA 1.766 53.841 52.037 0.064 0.000 0.624 179 A CB -0.475 18.521 19.000 -0.006 0.000 0.822 179 A HN 0.400 nan 8.150 nan 0.000 0.444 180 M N -0.931 118.686 119.600 0.029 0.000 2.296 180 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 180 M C 1.892 178.337 176.300 0.241 0.000 1.064 180 M CA 0.988 56.374 55.300 0.143 0.000 1.109 180 M CB -0.359 32.310 32.600 0.114 0.000 1.396 180 M HN 0.348 nan 8.290 nan 0.000 0.430 181 L N -0.555 120.746 121.223 0.130 0.000 2.240 181 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 181 L C 1.944 178.844 176.870 0.051 0.000 1.106 181 L CA 1.053 55.979 54.840 0.143 0.000 0.793 181 L CB -0.101 41.983 42.059 0.042 0.000 0.927 181 L HN 0.371 nan 8.230 nan 0.000 0.446 182 Q N -2.161 117.629 119.800 -0.016 0.000 2.214 182 Q HA 0.209 4.549 4.340 -0.000 0.000 0.229 182 Q C -0.373 175.331 176.000 -0.492 0.000 0.835 182 Q CA 0.042 55.693 55.803 -0.253 0.000 0.953 182 Q CB 1.109 29.608 28.738 -0.398 0.000 1.131 182 Q HN 0.418 nan 8.270 nan 0.000 0.501 183 H N -1.093 118.098 119.070 0.203 0.000 2.895 183 H HA 0.304 4.860 4.556 -0.000 0.000 0.373 183 H C 0.015 175.247 175.328 -0.160 0.000 1.174 183 H CA -0.544 55.549 56.048 0.076 0.000 1.144 183 H CB 1.882 31.641 29.762 -0.005 0.000 1.793 183 H HN -0.080 nan 8.280 nan 0.000 0.551 184 R N 0.821 121.011 120.500 -0.517 0.000 2.100 184 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 184 R C -0.180 175.910 176.300 -0.351 0.000 1.091 184 R CA 0.629 56.149 56.100 -0.967 0.000 0.986 184 R CB 0.491 30.093 30.300 -1.163 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.269 122.076 119.914 -0.180 0.000 2.378 185 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 185 V C -0.484 175.592 176.094 -0.029 0.000 1.016 185 V CA -0.579 61.658 62.300 -0.105 0.000 0.840 185 V CB 1.679 33.441 31.823 -0.102 0.000 0.994 185 V HN 0.102 nan 8.190 nan 0.000 0.431 186 I N 4.723 125.269 120.570 -0.041 0.000 2.509 186 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 186 I C -0.713 175.376 176.117 -0.046 0.000 1.020 186 I CA -0.967 60.323 61.300 -0.017 0.000 1.088 186 I CB 2.414 40.406 38.000 -0.013 0.000 1.267 186 I HN 0.247 nan 8.210 nan 0.000 0.430 187 V N 6.778 126.679 119.914 -0.020 0.000 2.448 187 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 187 V C -0.157 175.921 176.094 -0.025 0.000 1.025 187 V CA -0.449 61.801 62.300 -0.083 0.000 0.859 187 V CB 2.061 33.780 31.823 -0.174 0.000 0.988 187 V HN 0.471 nan 8.190 nan 0.000 0.431 188 I N 3.989 124.558 120.570 -0.002 0.000 2.354 188 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 188 I C -0.630 175.547 176.117 0.100 0.000 1.007 188 I CA -0.331 61.030 61.300 0.102 0.000 1.167 188 I CB 1.573 39.673 38.000 0.168 0.000 1.320 188 I HN 0.524 nan 8.210 nan 0.000 0.458 189 D N 5.939 126.420 120.400 0.136 0.000 2.396 189 D HA 0.258 4.898 4.640 -0.000 0.000 0.225 189 D C -0.356 176.066 176.300 0.203 0.000 1.121 189 D CA 0.452 54.543 54.000 0.152 0.000 0.853 189 D CB 0.817 41.742 40.800 0.209 0.000 1.043 189 D HN 0.499 nan 8.370 nan 0.000 0.500 190 S N 3.340 119.123 115.700 0.140 0.000 3.225 190 S HA -0.132 4.338 4.470 -0.000 0.000 0.812 190 S C 0.392 175.071 174.600 0.131 0.000 0.610 190 S CA -0.435 57.826 58.200 0.101 0.000 1.518 190 S CB -1.120 62.109 63.200 0.047 0.000 1.023 190 S HN 0.601 nan 8.310 nan 0.000 0.891 191 L N 3.326 124.626 121.223 0.129 0.000 2.611 191 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 191 L C 1.463 178.413 176.870 0.134 0.000 1.137 191 L CA 0.176 55.118 54.840 0.171 0.000 0.901 191 L CB -0.161 41.990 42.059 0.152 0.000 1.098 191 L HN 0.642 nan 8.230 nan 0.000 0.456 192 K N 0.167 120.607 120.400 0.068 0.000 2.188 192 K HA -0.066 4.254 4.320 -0.000 0.000 0.246 192 K C 0.645 177.260 176.600 0.025 0.000 1.026 192 K CA 0.294 56.594 56.287 0.021 0.000 0.871 192 K CB 0.494 32.971 32.500 -0.038 0.000 1.042 192 K HN 0.119 nan 8.250 nan 0.000 0.509 193 N N -1.822 116.880 118.700 0.003 0.000 2.858 193 N HA -0.269 4.471 4.740 -0.000 0.000 0.221 193 N C 0.231 175.822 175.510 0.136 0.000 0.175 193 N CA 1.683 54.750 53.050 0.029 0.000 4.001 193 N CB -1.627 36.815 38.487 -0.074 0.000 0.946 193 N HN 0.472 nan 8.380 nan 0.000 0.234 194 V N 3.214 123.280 119.914 0.253 0.000 3.051 194 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 194 V C 1.381 177.577 176.094 0.170 0.000 1.083 194 V CA 0.142 62.603 62.300 0.267 0.000 1.104 194 V CB -0.079 31.995 31.823 0.417 0.000 1.027 194 V HN 0.397 nan 8.190 nan 0.000 0.483 208 S N 5.798 121.463 115.700 -0.058 0.000 2.584 208 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 208 S C 1.191 175.763 174.600 -0.048 0.000 1.346 208 S CA -0.197 57.950 58.200 -0.090 0.000 1.018 208 S CB 1.211 64.300 63.200 -0.185 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.344 121.825 120.500 -0.032 0.000 2.096 209 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 209 R C 2.545 178.892 176.300 0.080 0.000 1.127 209 R CA 1.360 57.486 56.100 0.042 0.000 0.968 209 R CB -1.117 29.199 30.300 0.027 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.700 109.482 108.800 -0.030 0.000 2.421 210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G C 1.544 176.450 174.900 0.010 0.000 1.171 210 G CA 0.788 45.892 45.100 0.007 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.233 122.889 122.820 -0.272 0.000 1.902 211 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 211 A C 2.186 179.858 177.584 0.145 0.000 1.181 211 A CA 1.602 53.617 52.037 -0.036 0.000 0.623 211 A CB -0.540 18.402 19.000 -0.097 0.000 0.818 211 A HN 0.390 nan 8.150 nan 0.000 0.443 212 F N 1.144 121.098 119.950 0.006 0.000 2.146 212 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 212 F C 1.785 177.618 175.800 0.056 0.000 1.096 212 F CA 1.906 59.925 58.000 0.032 0.000 1.275 212 F CB -0.122 38.885 39.000 0.011 0.000 1.008 212 F HN 0.230 nan 8.300 nan 0.000 0.480 213 D N 0.451 120.925 120.400 0.124 0.000 2.097 213 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 213 D C 2.531 178.829 176.300 -0.005 0.000 0.989 213 D CA 1.011 55.039 54.000 0.047 0.000 0.827 213 D CB -0.687 40.188 40.800 0.126 0.000 0.966 213 D HN 0.239 nan 8.370 nan 0.000 0.456 214 L N 0.995 122.269 121.223 0.086 0.000 2.012 214 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 214 L C 2.278 179.152 176.870 0.007 0.000 1.073 214 L CA 1.324 56.211 54.840 0.080 0.000 0.748 214 L CB -0.808 41.393 42.059 0.237 0.000 0.891 214 L HN 0.073 nan 8.230 nan 0.000 0.431 215 L N 0.316 121.530 121.223 -0.016 0.000 2.127 215 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 215 L C 2.570 179.358 176.870 -0.137 0.000 1.089 215 L CA 2.286 57.087 54.840 -0.065 0.000 0.757 215 L CB -0.617 41.389 42.059 -0.088 0.000 0.899 215 L HN 0.522 nan 8.230 nan 0.000 0.434 216 S N -3.159 112.403 115.700 -0.228 0.000 2.556 216 S HA 0.105 4.575 4.470 -0.000 0.000 0.216 216 S C 1.152 175.694 174.600 -0.097 0.000 0.970 216 S CA 0.143 58.223 58.200 -0.200 0.000 0.912 216 S CB -0.127 62.875 63.200 -0.329 0.000 0.790 216 S HN 0.436 nan 8.310 nan 0.000 0.504 217 D N 1.453 121.812 120.400 -0.069 0.000 2.525 217 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 217 D C 1.704 177.987 176.300 -0.029 0.000 1.000 217 D CA 0.069 54.048 54.000 -0.034 0.000 0.923 217 D CB -0.302 40.479 40.800 -0.032 0.000 1.101 217 D HN 0.322 nan 8.370 nan 0.000 0.493 218 I N 1.524 122.070 120.570 -0.041 0.000 2.185 218 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 218 I C 2.094 178.209 176.117 -0.004 0.000 1.088 218 I CA 1.710 62.987 61.300 -0.039 0.000 1.347 218 I CB -0.037 37.936 38.000 -0.046 0.000 1.041 218 I HN 0.009 nan 8.210 nan 0.000 0.415 219 G N -0.180 108.619 108.800 -0.002 0.000 2.421 219 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 219 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 219 G C 1.718 176.639 174.900 0.034 0.000 1.171 219 G CA 0.714 45.820 45.100 0.009 0.000 0.775 219 G HN 0.566 nan 8.290 nan 0.000 0.543 220 A N 0.404 123.251 122.820 0.046 0.000 1.930 220 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 220 A C 2.462 180.150 177.584 0.174 0.000 1.175 220 A CA 1.662 53.752 52.037 0.088 0.000 0.627 220 A CB -0.319 18.733 19.000 0.085 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.448 119.251 119.600 0.164 0.000 2.086 221 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 221 M C 2.567 179.134 176.300 0.444 0.000 1.067 221 M CA 1.608 57.090 55.300 0.303 0.000 1.116 221 M CB -0.435 32.161 32.600 -0.006 0.000 1.348 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 A N 0.323 123.276 122.820 0.220 0.000 1.877 222 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 222 A C 2.368 180.031 177.584 0.131 0.000 1.186 222 A CA 1.951 54.097 52.037 0.182 0.000 0.620 222 A CB -1.047 18.002 19.000 0.083 0.000 0.822 222 A HN 0.505 nan 8.150 nan 0.000 0.443 223 A N -0.677 122.182 122.820 0.065 0.000 1.933 223 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 223 A C 2.422 179.965 177.584 -0.069 0.000 1.175 223 A CA 2.047 54.052 52.037 -0.053 0.000 0.628 223 A CB -0.775 18.184 19.000 -0.067 0.000 0.814 223 A HN 0.447 nan 8.150 nan 0.000 0.444 224 S N -0.876 114.890 115.700 0.110 0.000 2.368 224 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 224 S C 2.097 176.804 174.600 0.178 0.000 1.029 224 S CA 1.586 59.891 58.200 0.173 0.000 0.988 224 S CB -0.245 63.082 63.200 0.212 0.000 0.838 224 S HN 0.654 nan 8.310 nan 0.000 0.462 225 R N 0.879 121.445 120.500 0.111 0.000 2.119 225 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 225 R C 1.309 177.797 176.300 0.313 0.000 1.088 225 R CA 1.402 57.544 56.100 0.071 0.000 0.984 225 R CB -0.449 29.966 30.300 0.191 0.000 0.884 225 R HN 0.409 nan 8.270 nan 0.000 0.447 226 G N -0.941 107.983 108.800 0.206 0.000 2.134 226 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.209 226 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.209 226 G C 0.199 175.241 174.900 0.237 0.000 0.993 226 G CA 0.090 45.294 45.100 0.173 0.000 0.669 226 G HN 0.588 nan 8.290 nan 0.000 0.519 227 C N -0.919 118.510 119.300 0.214 0.000 2.349 227 C HA 0.919 5.379 4.460 -0.000 0.000 0.361 227 C C 0.703 175.703 174.990 0.017 0.000 1.189 227 C CA -0.945 58.116 59.018 0.071 0.000 2.155 227 C CB 1.788 29.610 27.740 0.137 0.000 2.336 227 C HN 1.037 nan 8.230 nan 0.000 0.540 228 V N 2.009 121.900 119.914 -0.039 0.000 2.495 228 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 228 V C -0.642 175.427 176.094 -0.042 0.000 1.031 228 V CA -0.242 62.037 62.300 -0.035 0.000 0.871 228 V CB 1.797 33.590 31.823 -0.051 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.363 128.259 119.914 -0.029 0.000 2.334 229 V HA 0.480 4.600 4.120 -0.000 0.000 0.281 229 V C -0.011 176.055 176.094 -0.047 0.000 1.016 229 V CA -0.333 61.946 62.300 -0.035 0.000 0.832 229 V CB 1.363 33.173 31.823 -0.021 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.917 125.441 120.570 -0.077 0.000 2.307 230 I HA 0.625 4.795 4.170 -0.000 0.000 0.287 230 I C 0.489 176.560 176.117 -0.077 0.000 1.054 230 I CA -0.106 61.133 61.300 -0.101 0.000 1.218 230 I CB 1.150 39.041 38.000 -0.182 0.000 1.398 230 I HN 0.637 nan 8.210 nan 0.000 0.475 231 A N 4.905 127.705 122.820 -0.035 0.000 2.318 231 A HA 0.697 5.017 4.320 -0.000 0.000 0.324 231 A C 0.123 177.713 177.584 0.010 0.000 1.170 231 A CA -0.548 51.494 52.037 0.009 0.000 0.810 231 A CB 1.019 20.052 19.000 0.056 0.000 1.198 231 A HN 0.680 nan 8.150 nan 0.000 0.484 232 S N 1.489 117.202 115.700 0.020 0.000 2.562 232 S HA 0.660 5.130 4.470 -0.000 0.000 0.275 232 S C -0.610 174.026 174.600 0.061 0.000 1.281 232 S CA -0.458 57.762 58.200 0.032 0.000 1.045 232 S CB 1.141 64.360 63.200 0.032 0.000 0.962 232 S HN 1.469 nan 8.310 nan 0.000 0.503 233 L N 2.348 123.611 121.223 0.066 0.000 2.555 233 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 233 L C -1.685 175.225 176.870 0.066 0.000 0.972 233 L CA -0.445 54.435 54.840 0.066 0.000 0.876 233 L CB 1.347 43.446 42.059 0.066 0.000 1.216 233 L HN 0.764 nan 8.230 nan 0.000 0.415 234 N N 6.394 125.126 118.700 0.054 0.000 2.444 234 N HA 0.476 5.216 4.740 -0.000 0.000 0.271 234 N C -2.181 173.351 175.510 0.036 0.000 1.069 234 N CA -1.189 51.890 53.050 0.048 0.000 0.965 234 N CB 1.164 39.673 38.487 0.037 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.011 nan 4.420 nan 0.000 0.261 235 P C 0.167 177.477 177.300 0.017 0.000 1.650 235 P CA 0.054 63.169 63.100 0.026 0.000 0.846 235 P CB -0.179 31.535 31.700 0.023 0.000 1.758 236 T N -0.026 114.537 114.554 0.015 0.000 2.217 236 T HA -0.210 4.140 4.350 -0.000 0.000 0.206 236 T C 1.014 175.717 174.700 0.004 0.000 1.634 236 T CA 1.453 63.557 62.100 0.006 0.000 1.183 236 T CB -1.044 67.824 68.868 0.001 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.620 117.322 115.700 0.003 0.000 2.593 237 S HA -0.042 4.428 4.470 -0.000 0.000 0.300 237 S C 0.632 175.235 174.600 0.005 0.000 1.267 237 S CA -0.078 58.123 58.200 0.003 0.000 1.065 237 S CB -0.368 62.834 63.200 0.003 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.094 121.796 118.700 0.002 0.000 2.378 238 N HA 0.045 4.785 4.740 -0.000 0.000 0.243 238 N C -1.010 174.502 175.510 0.003 0.000 1.137 238 N CA -0.165 52.886 53.050 0.003 0.000 0.862 238 N CB 0.197 38.684 38.487 0.000 0.000 1.116 238 N HN 0.609 nan 8.380 nan 0.000 0.499 239 D N 1.503 121.906 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 239 D C 1.221 177.526 176.300 0.008 0.000 1.190 239 D CA -0.490 53.513 54.000 0.005 0.000 0.867 239 D CB 0.568 41.371 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.668 124.072 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 -0.000 0.000 0.213 240 D C 1.196 177.504 176.300 0.012 0.000 0.982 240 D CA 0.931 54.936 54.000 0.009 0.000 0.931 240 D CB 0.024 40.828 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.217 121.624 120.400 0.013 0.000 2.262 241 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 241 K C 2.438 179.052 176.600 0.023 0.000 1.049 241 K CA 0.809 57.106 56.287 0.016 0.000 0.979 241 K CB -0.322 32.185 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.405 118.179 120.570 0.023 0.000 4.035 242 I HA 0.111 4.281 4.170 -0.000 0.000 0.321 242 I C 1.371 177.505 176.117 0.029 0.000 1.289 242 I CA -0.257 61.061 61.300 0.030 0.000 1.236 242 I CB 0.517 38.533 38.000 0.028 0.000 1.076 242 I HN -0.192 nan 8.210 nan 0.000 0.418 243 V N 1.686 121.614 119.914 0.022 0.000 2.626 243 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 243 V C 2.495 178.603 176.094 0.023 0.000 1.067 243 V CA 2.027 64.339 62.300 0.020 0.000 1.081 243 V CB -0.688 31.143 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.056 120.159 120.200 0.025 0.000 2.299 244 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 244 E C 1.747 178.369 176.600 0.036 0.000 0.998 244 E CA 0.309 56.725 56.400 0.027 0.000 0.851 244 E CB -0.082 29.633 29.700 0.025 0.000 0.795 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.560 120.688 121.223 0.042 0.000 2.313 245 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 245 L C 1.666 178.566 176.870 0.049 0.000 1.119 245 L CA 1.056 55.929 54.840 0.055 0.000 0.809 245 L CB -0.045 42.052 42.059 0.064 0.000 0.933 245 L HN 0.025 nan 8.230 nan 0.000 0.449 246 V N -0.573 119.366 119.914 0.041 0.000 2.446 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 246 V C 2.391 178.505 176.094 0.033 0.000 1.039 246 V CA 1.464 63.788 62.300 0.039 0.000 1.045 246 V CB -0.512 31.332 31.823 0.035 0.000 0.681 246 V HN 0.392 nan 8.190 nan 0.000 0.459 247 K N -0.045 120.372 120.400 0.028 0.000 2.288 247 K HA -0.167 4.153 4.320 -0.000 0.000 0.201 247 K C 2.070 178.683 176.600 0.022 0.000 1.048 247 K CA 1.170 57.470 56.287 0.022 0.000 0.956 247 K CB 0.053 32.564 32.500 0.018 0.000 0.746 247 K HN 0.371 nan 8.250 nan 0.000 0.461 248 E N 1.378 121.595 120.200 0.028 0.000 2.060 248 E HA -0.036 4.314 4.350 -0.000 0.000 0.189 248 E C 1.829 178.442 176.600 0.022 0.000 0.974 248 E CA 1.237 57.654 56.400 0.028 0.000 0.808 248 E CB -0.140 29.585 29.700 0.042 0.000 0.768 248 E HN 0.187 nan 8.360 nan 0.000 0.453 249 A N 0.158 122.994 122.820 0.026 0.000 1.883 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 249 A C 2.440 180.033 177.584 0.014 0.000 1.186 249 A CA 2.180 54.227 52.037 0.018 0.000 0.624 249 A CB -0.878 18.140 19.000 0.031 0.000 0.822 249 A HN 0.309 nan 8.150 nan 0.000 0.444 250 S N -0.994 114.717 115.700 0.019 0.000 2.368 250 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 250 S C 2.093 176.696 174.600 0.006 0.000 1.029 250 S CA 1.296 59.505 58.200 0.015 0.000 0.988 250 S CB -0.317 62.895 63.200 0.021 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.961 121.465 120.500 0.007 0.000 2.062 251 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 251 R C 1.757 178.056 176.300 -0.002 0.000 1.136 251 R CA 1.742 57.843 56.100 0.002 0.000 0.948 251 R CB -0.203 30.101 30.300 0.006 0.000 0.845 251 R HN 0.298 nan 8.270 nan 0.000 0.430 252 S N 0.086 115.787 115.700 0.001 0.000 2.502 252 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 252 S C 0.775 175.369 174.600 -0.011 0.000 1.009 252 S CA -0.204 57.994 58.200 -0.003 0.000 0.908 252 S CB 0.439 63.641 63.200 0.004 0.000 0.801 252 S HN 0.373 nan 8.310 nan 0.000 0.505 253 N N 1.409 120.101 118.700 -0.013 0.000 2.236 253 N HA 0.221 4.961 4.740 -0.000 0.000 0.196 253 N C -0.516 174.985 175.510 -0.016 0.000 1.114 253 N CA 0.144 53.181 53.050 -0.022 0.000 0.859 253 N CB 0.719 39.186 38.487 -0.033 0.000 0.982 253 N HN 0.134 nan 8.380 nan 0.000 0.493 254 S N -0.572 115.120 115.700 -0.013 0.000 2.501 254 S HA 0.315 4.785 4.470 -0.000 0.000 0.301 254 S C 1.081 175.666 174.600 -0.025 0.000 1.096 254 S CA -0.546 57.646 58.200 -0.014 0.000 1.063 254 S CB 2.435 65.630 63.200 -0.008 0.000 1.042 254 S HN 0.046 nan 8.310 nan 0.000 0.494 255 T N 1.704 116.240 114.554 -0.029 0.000 2.937 255 T HA 0.134 4.484 4.350 -0.000 0.000 0.260 255 T C 0.471 175.137 174.700 -0.057 0.000 1.051 255 T CA 0.655 62.726 62.100 -0.048 0.000 1.141 255 T CB 0.113 68.952 68.868 -0.048 0.000 0.879 255 T HN 0.490 nan 8.240 nan 0.000 0.459 256 S N -0.096 115.583 115.700 -0.035 0.000 2.588 256 S HA 0.705 5.175 4.470 -0.000 0.000 0.275 256 S C -1.498 173.092 174.600 -0.018 0.000 1.130 256 S CA -0.767 57.413 58.200 -0.032 0.000 0.855 256 S CB 2.276 65.473 63.200 -0.005 0.000 1.116 256 S HN 0.214 nan 8.310 nan 0.000 0.472 257 L N 2.191 123.403 121.223 -0.020 0.000 2.408 257 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 257 L C -1.681 175.193 176.870 0.006 0.000 0.986 257 L CA -0.716 54.122 54.840 -0.002 0.000 0.820 257 L CB 1.784 43.841 42.059 -0.003 0.000 1.303 257 L HN 0.470 nan 8.230 nan 0.000 0.411 258 V N 5.600 125.537 119.914 0.038 0.000 2.409 258 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 258 V C -0.190 176.032 176.094 0.213 0.000 1.017 258 V CA -0.450 61.900 62.300 0.083 0.000 0.841 258 V CB 1.594 33.422 31.823 0.008 0.000 1.003 258 V HN 0.585 nan 8.190 nan 0.000 0.426 259 I N 2.295 123.005 120.570 0.233 0.000 2.569 259 I HA 0.834 5.004 4.170 -0.000 0.000 0.296 259 I C 0.398 176.590 176.117 0.125 0.000 1.028 259 I CA -0.501 60.926 61.300 0.211 0.000 1.082 259 I CB 2.437 40.477 38.000 0.067 0.000 1.264 259 I HN 0.557 nan 8.210 nan 0.000 0.429 260 S N 3.201 118.786 115.700 -0.191 0.000 2.593 260 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 260 S C 0.323 174.694 174.600 -0.382 0.000 1.334 260 S CA 0.023 57.768 58.200 -0.758 0.000 1.015 260 S CB 1.131 63.711 63.200 -1.033 0.000 0.912 260 S HN 0.917 nan 8.310 nan 0.000 0.541 261 T N -2.005 112.313 114.554 -0.394 0.000 2.841 261 T HA 0.465 4.815 4.350 -0.000 0.000 0.276 261 T C 0.083 174.666 174.700 -0.195 0.000 1.003 261 T CA -0.278 61.693 62.100 -0.215 0.000 0.995 261 T CB 0.683 69.460 68.868 -0.151 0.000 1.260 261 T HN 0.576 nan 8.240 nan 0.000 0.581 262 D N -0.438 119.889 120.400 -0.123 0.000 2.363 262 D HA 0.102 4.742 4.640 -0.000 0.000 0.226 262 D C 0.401 176.650 176.300 -0.086 0.000 1.020 262 D CA -0.038 53.905 54.000 -0.095 0.000 0.892 262 D CB -0.491 40.272 40.800 -0.063 0.000 0.900 262 D HN 0.307 nan 8.370 nan 0.000 0.531 263 V N 1.714 121.570 119.914 -0.097 0.000 2.394 263 V HA 0.102 4.222 4.120 -0.000 0.000 0.282 263 V C 0.060 176.097 176.094 -0.094 0.000 1.031 263 V CA -1.005 61.254 62.300 -0.069 0.000 0.881 263 V CB 1.474 33.270 31.823 -0.044 0.000 0.982 263 V HN 0.017 nan 8.190 nan 0.000 0.451 264 D N 3.994 124.361 120.400 -0.056 0.000 2.487 264 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 264 D C 1.270 177.557 176.300 -0.022 0.000 1.154 264 D CA 1.695 55.670 54.000 -0.042 0.000 0.876 264 D CB 1.198 42.004 40.800 0.011 0.000 1.161 264 D HN 0.998 nan 8.370 nan 0.000 0.478 265 G N 2.703 111.482 108.800 -0.035 0.000 2.205 265 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 265 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 265 G C 0.373 175.312 174.900 0.065 0.000 0.980 265 G CA 0.470 45.598 45.100 0.047 0.000 0.632 265 G HN 0.598 nan 8.290 nan 0.000 0.533 266 E N -0.354 119.788 120.200 -0.097 0.000 2.216 266 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 266 E C -0.604 175.864 176.600 -0.221 0.000 0.997 266 E CA -1.058 55.320 56.400 -0.036 0.000 0.817 266 E CB 0.669 30.346 29.700 -0.037 0.000 1.096 266 E HN 0.289 nan 8.360 nan 0.000 0.393 267 W N 1.827 123.110 121.300 -0.029 0.000 2.950 267 W HA 0.349 5.009 4.660 0.000 0.000 0.340 267 W C -0.545 175.937 176.519 -0.061 0.000 1.139 267 W CA -0.643 56.678 57.345 -0.041 0.000 1.188 267 W CB 1.594 31.027 29.460 -0.045 0.000 1.426 267 W HN 0.409 nan 8.180 nan 0.000 0.531 268 Q N 1.183 121.075 119.800 0.154 0.000 2.333 268 Q HA 0.645 4.985 4.340 -0.000 0.000 0.267 268 Q C -1.404 174.573 176.000 -0.039 0.000 1.012 268 Q CA -0.596 55.215 55.803 0.013 0.000 0.824 268 Q CB 1.948 30.680 28.738 -0.009 0.000 1.290 268 Q HN 0.379 nan 8.270 nan 0.000 0.449 269 V N 5.146 124.924 119.914 -0.228 0.000 2.370 269 V HA 0.383 4.503 4.120 -0.000 0.000 0.283 269 V C -0.702 175.245 176.094 -0.245 0.000 1.023 269 V CA -0.756 61.371 62.300 -0.288 0.000 0.857 269 V CB 1.315 32.765 31.823 -0.622 0.000 0.985 269 V HN 0.647 nan 8.190 nan 0.000 0.443 270 L N 4.759 125.905 121.223 -0.128 0.000 2.305 270 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 270 L C 0.131 176.943 176.870 -0.097 0.000 1.013 270 L CA 0.118 54.898 54.840 -0.099 0.000 0.819 270 L CB 1.463 43.485 42.059 -0.062 0.000 1.227 270 L HN 0.797 nan 8.230 nan 0.000 0.417 271 T N 3.000 117.482 114.554 -0.120 0.000 2.861 271 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 271 T C -0.146 174.422 174.700 -0.220 0.000 1.003 271 T CA -0.781 61.227 62.100 -0.154 0.000 0.977 271 T CB 1.376 70.149 68.868 -0.158 0.000 0.996 271 T HN 0.573 nan 8.240 nan 0.000 0.448 272 R N 3.253 123.626 120.500 -0.211 0.000 2.216 272 R HA 0.295 4.635 4.340 -0.000 0.000 0.332 272 R C 1.541 177.612 176.300 -0.381 0.000 1.056 272 R CA -0.082 55.882 56.100 -0.227 0.000 0.901 272 R CB 0.671 30.884 30.300 -0.145 0.000 1.039 272 R HN 0.907 nan 8.270 nan 0.000 0.456 273 T N -0.804 113.454 114.554 -0.493 0.000 3.113 273 T HA 0.213 4.563 4.350 -0.000 0.000 0.256 273 T C 0.894 175.341 174.700 -0.421 0.000 1.131 273 T CA 0.268 61.894 62.100 -0.790 0.000 1.074 273 T CB 0.351 68.684 68.868 -0.893 0.000 0.944 273 T HN 0.711 nan 8.240 nan 0.000 0.516 274 G N 0.433 109.088 108.800 -0.241 0.000 2.352 274 G HA2 0.236 4.196 3.960 -0.000 0.000 0.302 274 G HA3 0.236 4.196 3.960 -0.000 0.000 0.302 274 G C -1.665 173.190 174.900 -0.075 0.000 1.370 274 G CA -0.994 44.025 45.100 -0.134 0.000 0.918 274 G HN 0.290 nan 8.290 nan 0.000 0.610 275 E N 0.146 120.321 120.200 -0.042 0.000 2.498 275 E HA 0.368 4.718 4.350 -0.000 0.000 0.252 275 E C 1.494 178.098 176.600 0.007 0.000 1.025 275 E CA 1.359 57.754 56.400 -0.009 0.000 0.938 275 E CB -0.270 29.435 29.700 0.009 0.000 0.947 275 E HN 2.205 nan 8.360 nan 0.000 0.478 276 G N 3.586 112.396 108.800 0.017 0.000 2.189 276 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 276 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 276 G C 0.010 174.928 174.900 0.029 0.000 0.975 276 G CA 0.434 45.556 45.100 0.037 0.000 0.644 276 G HN 0.421 nan 8.290 nan 0.000 0.537 277 L N 0.083 121.311 121.223 0.008 0.000 2.469 277 L HA 0.515 4.856 4.340 -0.000 0.000 0.253 277 L C 1.181 178.048 176.870 -0.005 0.000 1.143 277 L CA -0.525 54.327 54.840 0.020 0.000 0.804 277 L CB 0.302 42.367 42.059 0.009 0.000 1.214 277 L HN 0.338 nan 8.230 nan 0.000 0.476 278 Q N 0.389 120.197 119.800 0.013 0.000 2.373 278 Q HA 0.222 4.562 4.340 -0.000 0.000 0.255 278 Q C -0.257 175.706 176.000 -0.062 0.000 0.980 278 Q CA -0.080 55.720 55.803 -0.005 0.000 0.882 278 Q CB 0.713 29.471 28.738 0.033 0.000 1.249 278 Q HN 0.280 nan 8.270 nan 0.000 0.438 279 R N 3.027 123.493 120.500 -0.057 0.000 2.221 279 R HA 0.315 4.655 4.340 -0.000 0.000 0.327 279 R C -0.932 175.328 176.300 -0.067 0.000 1.033 279 R CA -0.205 55.843 56.100 -0.086 0.000 0.887 279 R CB 0.311 30.573 30.300 -0.064 0.000 1.057 279 R HN 0.550 nan 8.270 nan 0.000 0.455 280 L N 2.225 123.391 121.223 -0.094 0.000 2.387 280 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 280 L C 0.312 177.157 176.870 -0.040 0.000 1.059 280 L CA -0.738 54.077 54.840 -0.041 0.000 0.801 280 L CB 1.929 43.975 42.059 -0.020 0.000 1.223 280 L HN 0.628 nan 8.230 nan 0.000 0.456 281 T N 0.294 114.845 114.554 -0.005 0.000 2.956 281 T HA 0.517 4.867 4.350 -0.000 0.000 0.312 281 T C -1.333 173.375 174.700 0.013 0.000 1.151 281 T CA -0.504 61.572 62.100 -0.040 0.000 1.024 281 T CB 0.922 69.767 68.868 -0.039 0.000 1.140 281 T HN 0.869 nan 8.240 nan 0.000 0.473 282 H N 0.620 119.615 119.070 -0.125 0.000 2.990 282 H HA 0.633 5.189 4.556 -0.000 0.000 0.336 282 H C -1.506 173.762 175.328 -0.100 0.000 1.306 282 H CA -0.751 55.198 56.048 -0.165 0.000 1.118 282 H CB 1.351 30.818 29.762 -0.491 0.000 1.856 282 H HN 0.535 nan 8.280 nan 0.000 0.538 283 T N 1.671 116.274 114.554 0.082 0.000 2.918 283 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 283 T C -0.566 174.246 174.700 0.186 0.000 1.026 283 T CA -0.658 61.488 62.100 0.078 0.000 1.031 283 T CB 1.290 70.209 68.868 0.086 0.000 1.046 283 T HN 0.251 nan 8.240 nan 0.000 0.479 284 L N 2.781 124.109 121.223 0.174 0.000 2.386 284 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 284 L C -0.559 176.422 176.870 0.185 0.000 0.993 284 L CA -0.592 54.374 54.840 0.210 0.000 0.819 284 L CB 2.067 44.246 42.059 0.200 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.747 121.628 119.800 0.135 0.000 2.309 285 Q HA 0.815 5.155 4.340 -0.000 0.000 0.264 285 Q C -0.358 175.532 176.000 -0.184 0.000 1.008 285 Q CA -0.500 55.348 55.803 0.075 0.000 0.853 285 Q CB 2.365 31.211 28.738 0.181 0.000 1.314 285 Q HN 0.754 nan 8.270 nan 0.000 0.448 286 T N -2.173 112.240 114.554 -0.235 0.000 2.864 286 T HA 0.860 5.210 4.350 -0.000 0.000 0.299 286 T C -0.608 173.893 174.700 -0.331 0.000 1.166 286 T CA -0.729 61.103 62.100 -0.447 0.000 1.007 286 T CB 1.737 70.485 68.868 -0.200 0.000 1.219 286 T HN 0.596 nan 8.240 nan 0.000 0.506 287 S N 0.086 115.602 115.700 -0.306 0.000 2.550 287 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 287 S C -1.832 172.683 174.600 -0.141 0.000 1.145 287 S CA -1.022 57.129 58.200 -0.083 0.000 0.852 287 S CB 0.767 64.083 63.200 0.194 0.000 1.119 287 S HN 0.724 nan 8.310 nan 0.000 0.465 288 Y N 0.886 121.231 120.300 0.075 0.000 2.310 288 Y HA 0.679 5.229 4.550 -0.000 0.000 0.326 288 Y C 1.269 177.200 175.900 0.052 0.000 1.151 288 Y CA 0.712 58.847 58.100 0.058 0.000 1.195 288 Y CB 1.467 39.958 38.460 0.051 0.000 1.210 288 Y HN 1.097 nan 8.280 nan 0.000 0.483 289 G N 0.890 109.822 108.800 0.219 0.000 3.019 289 G HA2 0.250 4.210 3.960 -0.000 0.000 0.152 289 G HA3 0.250 4.210 3.960 -0.000 0.000 0.152 289 G C -0.975 173.971 174.900 0.076 0.000 1.320 289 G CA -0.638 44.534 45.100 0.119 0.000 1.013 289 G HN 0.543 nan 8.290 nan 0.000 0.593 290 E N -0.472 119.729 120.200 0.001 0.000 2.313 290 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 290 E C -0.238 176.316 176.600 -0.078 0.000 1.038 290 E CA -0.476 55.837 56.400 -0.144 0.000 0.863 290 E CB 0.196 29.724 29.700 -0.287 0.000 1.060 290 E HN 0.546 nan 8.360 nan 0.000 0.402 291 H N 2.053 121.140 119.070 0.028 0.000 2.820 291 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 291 H C 0.069 175.414 175.328 0.028 0.000 1.187 291 H CA 0.878 56.935 56.048 0.016 0.000 1.144 291 H CB -2.054 27.716 29.762 0.013 0.000 1.354 291 H HN 0.579 nan 8.280 nan 0.000 0.395 292 S N -2.763 113.004 115.700 0.112 0.000 3.476 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 292 S C 0.748 175.534 174.600 0.310 0.000 1.222 292 S CA 0.680 58.960 58.200 0.133 0.000 0.922 292 S CB -1.266 61.943 63.200 0.015 0.000 1.023 292 S HN 0.377 nan 8.310 nan 0.000 0.591 293 V N 2.602 122.659 119.914 0.239 0.000 2.508 293 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 293 V C 0.598 176.796 176.094 0.172 0.000 1.041 293 V CA -0.096 62.309 62.300 0.175 0.000 1.016 293 V CB 1.202 33.097 31.823 0.120 0.000 0.984 293 V HN 0.471 nan 8.190 nan 0.000 0.478 294 L N 5.409 126.675 121.223 0.072 0.000 2.325 294 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 294 L C 0.060 176.872 176.870 -0.097 0.000 1.054 294 L CA 0.339 55.104 54.840 -0.125 0.000 0.804 294 L CB 1.877 43.787 42.059 -0.248 0.000 1.200 294 L HN 0.682 nan 8.230 nan 0.000 0.436 295 T N 5.536 120.019 114.554 -0.118 0.000 2.841 295 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 295 T C -0.034 174.592 174.700 -0.123 0.000 1.000 295 T CA -0.307 61.766 62.100 -0.045 0.000 0.977 295 T CB 1.489 70.402 68.868 0.074 0.000 0.979 295 T HN 0.385 nan 8.240 nan 0.000 0.446 296 I N 4.397 124.950 120.570 -0.028 0.000 2.304 296 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 296 I C 0.351 176.570 176.117 0.169 0.000 1.018 296 I CA -0.922 60.378 61.300 0.000 0.000 1.260 296 I CB 0.509 38.581 38.000 0.120 0.000 1.390 296 I HN 0.544 nan 8.210 nan 0.000 0.475 297 H N 3.941 123.084 119.070 0.122 0.000 2.771 297 H HA 0.246 4.802 4.556 -0.000 0.000 0.364 297 H C 0.288 175.647 175.328 0.052 0.000 1.133 297 H CA -0.362 55.735 56.048 0.081 0.000 1.423 297 H CB 0.673 30.472 29.762 0.061 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.276 113.343 114.554 0.107 0.000 2.881 298 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 298 T C 0.320 174.999 174.700 -0.035 0.000 0.990 298 T CA -0.850 61.217 62.100 -0.056 0.000 0.976 298 T CB 1.000 69.705 68.868 -0.272 0.000 0.970 298 T HN 0.652 nan 8.240 nan 0.000 0.438 307 A N 1.535 124.375 122.820 0.034 0.000 2.351 307 A HA 0.671 4.991 4.320 -0.000 0.000 0.257 307 A C -0.007 177.583 177.584 0.010 0.000 1.087 307 A CA 0.256 52.304 52.037 0.019 0.000 0.798 307 A CB 0.589 19.603 19.000 0.022 0.000 1.033 307 A HN 1.027 nan 8.150 nan 0.000 0.488 308 S N 1.380 117.080 115.700 -0.001 0.000 2.707 308 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 308 S C 0.248 174.845 174.600 -0.005 0.000 1.132 308 S CA -0.088 58.110 58.200 -0.004 0.000 1.046 308 S CB 0.858 64.051 63.200 -0.011 0.000 1.004 308 S HN 1.605 nan 8.310 nan 0.000 0.483 309 G N 1.843 110.643 108.800 -0.001 0.000 2.720 309 G HA2 0.136 4.096 3.960 -0.000 0.000 0.237 309 G HA3 0.136 4.096 3.960 -0.000 0.000 0.237 309 G C 0.577 175.474 174.900 -0.004 0.000 1.239 309 G CA -0.494 44.606 45.100 -0.001 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.439 120.838 120.400 -0.002 0.000 2.283 310 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 310 K C 2.587 179.185 176.600 -0.002 0.000 1.048 310 K CA 1.252 57.537 56.287 -0.003 0.000 0.948 310 K CB -0.163 32.337 32.500 -0.001 0.000 0.742 310 K HN 0.483 nan 8.250 nan 0.000 0.458 311 A N 1.118 123.938 122.820 -0.001 0.000 1.872 311 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 311 A C 1.945 179.528 177.584 -0.002 0.000 1.187 311 A CA 1.076 53.112 52.037 -0.001 0.000 0.614 311 A CB -0.417 18.583 19.000 0.000 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.566 120.003 120.570 -0.003 0.000 2.454 312 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 312 I C 2.688 178.800 176.117 -0.007 0.000 1.156 312 I CA 1.105 62.402 61.300 -0.005 0.000 1.433 312 I CB -0.338 37.659 38.000 -0.004 0.000 1.082 312 I HN 0.365 nan 8.210 nan 0.000 0.432 313 Q N 0.955 120.750 119.800 -0.008 0.000 2.050 313 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 313 Q C 2.185 178.181 176.000 -0.007 0.000 0.980 313 Q CA 2.113 57.910 55.803 -0.010 0.000 0.840 313 Q CB -0.248 28.484 28.738 -0.011 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.420 114.972 114.554 -0.004 0.000 2.995 314 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 314 T C 1.861 176.559 174.700 -0.003 0.000 1.091 314 T CA 0.782 62.881 62.100 -0.002 0.000 1.128 314 T CB 0.044 68.912 68.868 0.000 0.000 0.891 314 T HN 0.052 nan 8.240 nan 0.000 0.492 315 V N 0.950 120.861 119.914 -0.005 0.000 2.626 315 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 315 V C 2.197 178.286 176.094 -0.009 0.000 1.067 315 V CA 1.080 63.376 62.300 -0.006 0.000 1.081 315 V CB -0.443 31.376 31.823 -0.007 0.000 0.686 315 V HN 0.382 nan 8.190 nan 0.000 0.468 316 I N -0.674 119.890 120.570 -0.009 0.000 2.500 316 I HA -0.064 4.106 4.170 -0.000 0.000 0.252 316 I C 2.343 178.456 176.117 -0.008 0.000 1.142 316 I CA 1.232 62.525 61.300 -0.011 0.000 1.451 316 I CB -0.376 37.617 38.000 -0.012 0.000 1.093 316 I HN 0.102 nan 8.210 nan 0.000 0.430 317 K N 0.879 121.276 120.400 -0.004 0.000 2.057 317 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 317 K C 1.545 178.145 176.600 -0.000 0.000 1.050 317 K CA 1.398 57.685 56.287 0.000 0.000 0.935 317 K CB -0.885 31.616 32.500 0.003 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.941 119.640 118.700 -0.003 0.000 2.609 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 0.748 176.253 175.510 -0.007 0.000 1.157 318 N CA 0.968 54.016 53.050 -0.003 0.000 0.918 318 N CB -0.221 38.264 38.487 -0.004 0.000 0.978 318 N HN 0.093 nan 8.380 nan 0.000 0.448 319 D N 0.869 121.263 120.400 -0.010 0.000 2.117 319 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 319 D C 1.487 177.779 176.300 -0.014 0.000 0.982 319 D CA 1.022 55.012 54.000 -0.018 0.000 0.828 319 D CB -0.058 40.727 40.800 -0.025 0.000 0.967 319 D HN 0.489 nan 8.370 nan 0.000 0.464 320 E N 0.129 120.326 120.200 -0.005 0.000 2.150 320 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 320 E C 1.117 177.718 176.600 0.002 0.000 0.985 320 E CA -0.057 56.345 56.400 0.002 0.000 0.814 320 E CB 0.268 29.974 29.700 0.011 0.000 0.752 320 E HN 0.273 nan 8.360 nan 0.000 0.466 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502