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 2hes_1_X DATA FIRST_RESID 3 DATA SEQUENCE SINLIKSLKL YKEKIWSFDF SQGILATGST DRKIKLVSVK YDDFTLIDVL DATA SEQUENCE DETAHKKAIR SVAWRPHTSL LAAGSFDSTV SIWAKXXXXX XXFEMDLLAI DATA SEQUENCE IEXXXXEVKG VAWSNDGYYL ATCSRDKSVW IWETDESGEE YECISVLQEH DATA SEQUENCE SQDVKHVIWH PSEALLASSS YDDTVRIWKD YDDDWECVAV LNGHEGTVWS DATA SEQUENCE SDFDKTEGVF RLCSGSDDST VRVWKYMGDD EDDQQEWVCE AILPDVHKRQ DATA SEQUENCE VYNVAWGFNG LIASVGADGV LAVYEEVDGE WKVFAKRALC HGVYEINVVK DATA SEQUENCE WLXXXXXTIL ATGGDDGIVN FWSL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.025 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 4 I N 3.146 123.725 120.570 0.015 0.000 2.330 4 I HA 0.361 4.519 4.170 -0.020 0.000 0.286 4 I C -0.424 175.795 176.117 0.170 0.000 1.025 4 I CA -0.519 60.813 61.300 0.054 0.000 1.197 4 I CB 1.039 38.965 38.000 -0.123 0.000 1.358 4 I HN 0.644 nan 8.210 nan 0.000 0.467 5 N N 6.195 125.048 118.700 0.255 0.000 2.400 5 N HA 0.406 5.134 4.740 -0.020 0.000 0.288 5 N C -0.767 174.953 175.510 0.351 0.000 1.024 5 N CA -0.825 52.385 53.050 0.266 0.000 0.894 5 N CB 1.993 40.574 38.487 0.156 0.000 1.173 5 N HN 0.377 nan 8.380 nan 0.000 0.487 6 L N 3.564 124.947 121.223 0.267 0.000 2.500 6 L HA 0.161 4.489 4.340 -0.020 0.000 0.272 6 L C 0.434 177.226 176.870 -0.130 0.000 1.149 6 L CA 0.193 54.942 54.840 -0.151 0.000 0.897 6 L CB 0.141 41.983 42.059 -0.361 0.000 1.178 6 L HN 0.667 nan 8.230 nan 0.000 0.473 7 I N 1.498 121.968 120.570 -0.167 0.000 2.867 7 I HA 0.341 4.499 4.170 -0.020 0.000 0.265 7 I C 0.521 176.500 176.117 -0.230 0.000 1.162 7 I CA 0.490 61.722 61.300 -0.113 0.000 1.471 7 I CB -0.377 37.627 38.000 0.006 0.000 1.123 7 I HN 0.394 nan 8.210 nan 0.000 0.440 8 K N 0.754 120.919 120.400 -0.392 0.000 2.569 8 K HA 0.379 4.687 4.320 -0.020 0.000 0.259 8 K C -1.542 174.847 176.600 -0.352 0.000 0.932 8 K CA -0.220 55.817 56.287 -0.417 0.000 0.833 8 K CB 2.351 34.404 32.500 -0.746 0.000 1.340 8 K HN 0.041 nan 8.250 nan 0.000 0.429 9 S N 3.837 119.375 115.700 -0.270 0.000 2.474 9 S HA 0.541 4.999 4.470 -0.020 0.000 0.321 9 S C -1.243 173.283 174.600 -0.124 0.000 1.080 9 S CA -0.689 57.366 58.200 -0.242 0.000 1.106 9 S CB 0.337 63.377 63.200 -0.268 0.000 0.984 9 S HN 0.444 nan 8.310 nan 0.000 0.464 10 L N 5.669 126.854 121.223 -0.064 0.000 2.318 10 L HA 0.542 4.870 4.340 -0.020 0.000 0.277 10 L C -0.254 176.614 176.870 -0.004 0.000 1.008 10 L CA -0.201 54.645 54.840 0.010 0.000 0.846 10 L CB 1.171 43.322 42.059 0.153 0.000 1.220 10 L HN 0.663 nan 8.230 nan 0.000 0.423 11 K N 4.333 124.717 120.400 -0.026 0.000 2.312 11 K HA 0.331 4.640 4.320 -0.020 0.000 0.287 11 K C 0.167 176.744 176.600 -0.038 0.000 1.062 11 K CA -0.168 56.102 56.287 -0.028 0.000 0.934 11 K CB 0.700 33.174 32.500 -0.043 0.000 1.027 11 K HN 0.774 nan 8.250 nan 0.000 0.478 12 L N 3.947 125.148 121.223 -0.037 0.000 2.547 12 L HA 0.215 4.543 4.340 -0.020 0.000 0.218 12 L C -0.181 176.454 176.870 -0.391 0.000 1.048 12 L CA -0.172 54.548 54.840 -0.200 0.000 0.859 12 L CB 0.264 42.215 42.059 -0.182 0.000 1.128 12 L HN 0.605 nan 8.230 nan 0.000 0.483 13 Y N -1.499 118.777 120.300 -0.039 0.000 2.669 13 Y HA 0.340 4.878 4.550 -0.020 0.000 0.335 13 Y C 0.559 176.411 175.900 -0.080 0.000 1.116 13 Y CA -1.027 57.040 58.100 -0.056 0.000 1.081 13 Y CB 1.219 39.635 38.460 -0.073 0.000 1.297 13 Y HN -0.306 nan 8.280 nan 0.000 0.484 14 K N 0.179 120.644 120.400 0.109 0.000 2.358 14 K HA 0.184 4.492 4.320 -0.020 0.000 0.197 14 K C -0.362 176.212 176.600 -0.043 0.000 1.025 14 K CA 0.274 56.566 56.287 0.007 0.000 1.104 14 K CB 0.616 33.118 32.500 0.003 0.000 0.855 14 K HN 0.550 nan 8.250 nan 0.000 0.531 15 E N 1.244 121.409 120.200 -0.058 0.000 2.299 15 E HA 0.186 4.524 4.350 -0.020 0.000 0.260 15 E C -0.640 175.763 176.600 -0.327 0.000 0.944 15 E CA -0.679 55.606 56.400 -0.192 0.000 0.815 15 E CB 1.711 31.282 29.700 -0.216 0.000 1.252 15 E HN -0.091 nan 8.360 nan 0.000 0.418 16 K N 1.144 121.261 120.400 -0.471 0.000 2.561 16 K HA -0.015 4.293 4.320 -0.020 0.000 0.280 16 K C -0.277 175.916 176.600 -0.678 0.000 0.975 16 K CA 0.337 56.260 56.287 -0.608 0.000 1.024 16 K CB 0.222 32.188 32.500 -0.891 0.000 0.883 16 K HN 0.356 nan 8.250 nan 0.000 0.496 17 I N 4.869 125.147 120.570 -0.488 0.000 2.315 17 I HA 0.044 4.202 4.170 -0.020 0.000 0.291 17 I C 0.681 176.575 176.117 -0.372 0.000 1.006 17 I CA -0.536 60.534 61.300 -0.383 0.000 1.265 17 I CB 0.911 38.823 38.000 -0.146 0.000 1.387 17 I HN 0.746 nan 8.210 nan 0.000 0.475 18 W N 3.492 124.608 121.300 -0.306 0.000 2.683 18 W HA 0.214 4.861 4.660 -0.022 0.000 0.267 18 W C 0.865 177.216 176.519 -0.280 0.000 1.243 18 W CA 0.226 57.393 57.345 -0.296 0.000 1.380 18 W CB 0.527 29.812 29.460 -0.292 0.000 1.063 18 W HN 0.406 nan 8.180 nan 0.000 0.599 19 S N -0.057 115.650 115.700 0.011 0.000 2.537 19 S HA 0.603 5.061 4.470 -0.020 0.000 0.270 19 S C -1.461 173.160 174.600 0.035 0.000 1.142 19 S CA -0.434 57.743 58.200 -0.039 0.000 0.870 19 S CB 0.719 63.942 63.200 0.038 0.000 1.112 19 S HN -0.013 nan 8.310 nan 0.000 0.466 20 F N 0.858 120.896 119.950 0.147 0.000 2.713 20 F HA 0.910 5.425 4.527 -0.020 0.000 0.311 20 F C -1.344 174.608 175.800 0.255 0.000 1.141 20 F CA -1.417 56.694 58.000 0.185 0.000 0.939 20 F CB 0.775 39.889 39.000 0.190 0.000 1.325 20 F HN 0.530 nan 8.300 nan 0.000 0.453 21 D N 0.313 121.089 120.400 0.627 0.000 2.736 21 D HA 0.517 5.145 4.640 -0.020 0.000 0.223 21 D C -2.311 174.469 176.300 0.800 0.000 1.231 21 D CA -0.159 54.224 54.000 0.637 0.000 0.818 21 D CB 2.344 43.453 40.800 0.516 0.000 1.587 21 D HN 0.599 nan 8.370 nan 0.000 0.463 22 F N 2.316 122.570 119.950 0.508 0.000 2.467 22 F HA 0.702 5.218 4.527 -0.018 0.000 0.336 22 F C -0.953 174.884 175.800 0.061 0.000 1.123 22 F CA -0.343 57.830 58.000 0.287 0.000 0.964 22 F CB 1.675 40.808 39.000 0.221 0.000 1.136 22 F HN 0.141 nan 8.300 nan 0.000 0.447 23 S N 4.985 120.154 115.700 -0.884 0.000 2.543 23 S HA 0.324 4.782 4.470 -0.020 0.000 0.271 23 S C -1.172 172.794 174.600 -1.056 0.000 1.148 23 S CA -0.457 57.206 58.200 -0.895 0.000 0.914 23 S CB 1.124 63.763 63.200 -0.936 0.000 1.096 23 S HN 0.772 nan 8.310 nan 0.000 0.471 24 Q N 2.246 121.615 119.800 -0.719 0.000 2.468 24 Q HA -0.203 4.126 4.340 -0.020 0.000 0.289 24 Q C 0.852 176.522 176.000 -0.551 0.000 1.299 24 Q CA 0.967 56.453 55.803 -0.529 0.000 0.838 24 Q CB -2.090 26.370 28.738 -0.463 0.000 1.195 24 Q HN 1.870 nan 8.270 nan 0.000 0.456 25 G N -0.303 108.056 108.800 -0.735 0.000 2.155 25 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.257 25 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.257 25 G C 0.171 174.871 174.900 -0.333 0.000 0.983 25 G CA 0.561 45.398 45.100 -0.437 0.000 0.676 25 G HN 0.490 nan 8.290 nan 0.000 0.528 26 I N -0.046 120.172 120.570 -0.587 0.000 2.466 26 I HA 0.459 4.617 4.170 -0.020 0.000 0.289 26 I C -0.340 175.864 176.117 0.146 0.000 1.026 26 I CA -1.096 60.118 61.300 -0.143 0.000 1.078 26 I CB 1.836 39.743 38.000 -0.154 0.000 1.249 26 I HN 0.013 nan 8.210 nan 0.000 0.429 27 L N 6.449 127.952 121.223 0.468 0.000 2.260 27 L HA 0.636 4.964 4.340 -0.020 0.000 0.289 27 L C 0.254 177.432 176.870 0.514 0.000 1.057 27 L CA 0.099 55.287 54.840 0.580 0.000 0.811 27 L CB 1.045 43.379 42.059 0.458 0.000 1.184 27 L HN 0.714 nan 8.230 nan 0.000 0.429 28 A N 3.377 126.546 122.820 0.582 0.000 2.310 28 A HA 0.724 5.032 4.320 -0.020 0.000 0.299 28 A C 0.013 177.765 177.584 0.281 0.000 1.147 28 A CA 0.081 52.279 52.037 0.268 0.000 0.818 28 A CB 0.399 19.309 19.000 -0.149 0.000 1.096 28 A HN 0.763 nan 8.150 nan 0.000 0.495 29 T N -0.687 114.013 114.554 0.244 0.000 2.907 29 T HA 0.797 5.135 4.350 -0.020 0.000 0.292 29 T C -0.133 174.698 174.700 0.218 0.000 1.043 29 T CA -0.137 62.152 62.100 0.316 0.000 1.003 29 T CB 1.900 71.025 68.868 0.429 0.000 1.084 29 T HN 1.437 nan 8.240 nan 0.000 0.483 30 G N -0.109 108.772 108.800 0.136 0.000 2.591 30 G HA2 0.644 4.592 3.960 -0.020 0.000 0.306 30 G HA3 0.644 4.592 3.960 -0.020 0.000 0.306 30 G C -1.037 173.793 174.900 -0.116 0.000 1.334 30 G CA -0.591 44.529 45.100 0.032 0.000 0.981 30 G HN 0.980 nan 8.290 nan 0.000 0.491 31 S N -0.343 115.195 115.700 -0.270 0.000 2.794 31 S HA 0.561 5.019 4.470 -0.020 0.000 0.299 31 S C 1.354 175.808 174.600 -0.243 0.000 1.179 31 S CA 0.199 58.052 58.200 -0.579 0.000 0.838 31 S CB 1.081 63.342 63.200 -1.564 0.000 1.206 31 S HN 0.434 nan 8.310 nan 0.000 0.523 32 T N 1.637 115.859 114.554 -0.552 0.000 2.946 32 T HA -0.018 4.320 4.350 -0.020 0.000 0.271 32 T C 0.449 175.144 174.700 -0.008 0.000 1.104 32 T CA 1.060 63.042 62.100 -0.198 0.000 1.114 32 T CB -0.518 68.151 68.868 -0.331 0.000 0.867 32 T HN 0.481 nan 8.240 nan 0.000 0.513 33 D N 0.607 120.962 120.400 -0.074 0.000 2.400 33 D HA 0.083 4.711 4.640 -0.020 0.000 0.238 33 D C 1.314 177.676 176.300 0.102 0.000 1.157 33 D CA -0.059 53.971 54.000 0.050 0.000 0.889 33 D CB 0.657 41.539 40.800 0.137 0.000 1.199 33 D HN 0.087 nan 8.370 nan 0.000 0.436 34 R N 1.173 121.770 120.500 0.162 0.000 2.096 34 R HA -0.095 4.233 4.340 -0.020 0.000 0.235 34 R C 0.343 176.904 176.300 0.434 0.000 1.127 34 R CA 1.055 57.319 56.100 0.273 0.000 0.968 34 R CB 0.106 30.613 30.300 0.345 0.000 0.861 34 R HN 0.313 nan 8.270 nan 0.000 0.440 35 K N 1.091 121.689 120.400 0.330 0.000 2.234 35 K HA 0.235 4.543 4.320 -0.020 0.000 0.282 35 K C -0.453 176.305 176.600 0.264 0.000 1.039 35 K CA -0.181 56.284 56.287 0.296 0.000 0.928 35 K CB 1.375 33.970 32.500 0.160 0.000 1.039 35 K HN -0.038 nan 8.250 nan 0.000 0.470 36 I N 3.606 124.270 120.570 0.156 0.000 2.325 36 I HA 0.129 4.287 4.170 -0.020 0.000 0.291 36 I C -0.006 176.105 176.117 -0.009 0.000 1.019 36 I CA -0.333 60.987 61.300 0.034 0.000 1.302 36 I CB 0.764 38.650 38.000 -0.190 0.000 1.401 36 I HN 0.316 nan 8.210 nan 0.000 0.485 37 K N 7.434 127.882 120.400 0.080 0.000 2.221 37 K HA 0.670 4.978 4.320 -0.020 0.000 0.258 37 K C -1.136 175.509 176.600 0.074 0.000 0.944 37 K CA -0.710 55.589 56.287 0.020 0.000 0.823 37 K CB 2.151 34.599 32.500 -0.087 0.000 1.113 37 K HN 0.465 nan 8.250 nan 0.000 0.431 38 L N 2.701 123.964 121.223 0.067 0.000 2.322 38 L HA 0.548 4.876 4.340 -0.020 0.000 0.281 38 L C -0.600 176.357 176.870 0.146 0.000 1.014 38 L CA -1.294 53.635 54.840 0.148 0.000 0.815 38 L CB 1.734 43.888 42.059 0.157 0.000 1.247 38 L HN 0.272 nan 8.230 nan 0.000 0.421 39 V N 1.508 121.545 119.914 0.205 0.000 2.531 39 V HA 0.269 4.377 4.120 -0.020 0.000 0.301 39 V C 0.133 176.334 176.094 0.178 0.000 1.034 39 V CA -0.497 61.916 62.300 0.188 0.000 0.865 39 V CB 1.948 33.924 31.823 0.255 0.000 0.995 39 V HN 0.829 nan 8.190 nan 0.000 0.424 40 S N 3.835 119.594 115.700 0.099 0.000 2.528 40 S HA 0.630 5.088 4.470 -0.020 0.000 0.277 40 S C -0.607 173.983 174.600 -0.017 0.000 1.297 40 S CA -0.262 57.963 58.200 0.041 0.000 1.052 40 S CB 0.706 63.902 63.200 -0.007 0.000 0.917 40 S HN 0.555 nan 8.310 nan 0.000 0.492 41 V N 4.188 124.084 119.914 -0.029 0.000 2.668 41 V HA 0.770 4.878 4.120 -0.020 0.000 0.304 41 V C 0.525 176.460 176.094 -0.265 0.000 1.071 41 V CA -0.207 61.960 62.300 -0.222 0.000 0.894 41 V CB 1.137 33.015 31.823 0.092 0.000 1.008 41 V HN 0.978 nan 8.190 nan 0.000 0.425 42 K N 1.772 121.785 120.400 -0.646 0.000 2.611 42 K HA 0.528 4.836 4.320 -0.020 0.000 0.209 42 K C 0.651 177.002 176.600 -0.416 0.000 1.658 42 K CA 1.272 57.325 56.287 -0.390 0.000 1.080 42 K CB 0.120 32.459 32.500 -0.269 0.000 1.430 42 K HN 2.123 nan 8.250 nan 0.000 0.596 43 Y N -1.819 118.016 120.300 -0.774 0.000 4.885 43 Y HA -0.251 4.288 4.550 -0.020 0.000 0.283 43 Y C 1.727 177.514 175.900 -0.187 0.000 0.850 43 Y CA 1.752 59.675 58.100 -0.295 0.000 1.689 43 Y CB -2.649 35.777 38.460 -0.056 0.000 1.083 43 Y HN 0.959 nan 8.280 nan 0.000 0.478 44 D N -0.281 119.934 120.400 -0.308 0.000 2.081 44 D HA 0.178 4.806 4.640 -0.020 0.000 0.194 44 D C 1.513 177.752 176.300 -0.102 0.000 0.986 44 D CA 4.182 58.076 54.000 -0.177 0.000 0.837 44 D CB -0.892 39.801 40.800 -0.179 0.000 0.985 44 D HN 1.815 nan 8.370 nan 0.000 0.448 45 D N -2.187 118.036 120.400 -0.294 0.000 2.949 45 D HA 0.569 5.197 4.640 -0.020 0.000 0.247 45 D C -0.173 176.026 176.300 -0.169 0.000 1.552 45 D CA 0.170 53.815 54.000 -0.592 0.000 1.231 45 D CB 0.458 40.363 40.800 -1.491 0.000 0.990 45 D HN 0.358 nan 8.370 nan 0.000 0.270 46 F N 0.891 120.752 119.950 -0.148 0.000 3.228 46 F HA 0.476 4.992 4.527 -0.019 0.000 0.385 46 F C -0.885 174.839 175.800 -0.127 0.000 1.247 46 F CA -0.432 57.428 58.000 -0.233 0.000 1.211 46 F CB 2.538 41.296 39.000 -0.402 0.000 1.719 46 F HN 0.258 nan 8.300 nan 0.000 0.630 47 T N 1.982 116.572 114.554 0.060 0.000 2.909 47 T HA 0.460 4.798 4.350 -0.020 0.000 0.299 47 T C -0.727 174.004 174.700 0.052 0.000 1.073 47 T CA -0.939 61.190 62.100 0.049 0.000 0.999 47 T CB 2.116 70.990 68.868 0.010 0.000 1.098 47 T HN 0.070 nan 8.240 nan 0.000 0.477 48 L N 2.879 124.125 121.223 0.039 0.000 2.525 48 L HA 0.176 4.504 4.340 -0.020 0.000 0.278 48 L C 1.219 178.100 176.870 0.019 0.000 1.218 48 L CA 0.394 55.249 54.840 0.026 0.000 0.878 48 L CB -0.130 41.925 42.059 -0.007 0.000 1.127 48 L HN 0.907 nan 8.230 nan 0.000 0.492 49 I N -1.488 119.101 120.570 0.031 0.000 4.624 49 I HA 0.442 4.600 4.170 -0.020 0.000 0.327 49 I C 0.029 176.161 176.117 0.025 0.000 1.295 49 I CA -0.042 61.274 61.300 0.026 0.000 1.267 49 I CB 1.183 39.210 38.000 0.045 0.000 1.249 49 I HN 0.390 nan 8.210 nan 0.000 0.440 50 D N 0.213 120.626 120.400 0.021 0.000 2.648 50 D HA 0.510 5.138 4.640 -0.020 0.000 0.244 50 D C -1.525 174.755 176.300 -0.034 0.000 1.244 50 D CA -0.200 53.802 54.000 0.002 0.000 0.772 50 D CB 3.331 44.146 40.800 0.025 0.000 1.379 50 D HN -0.130 nan 8.370 nan 0.000 0.428 51 V N 2.658 122.539 119.914 -0.055 0.000 2.443 51 V HA 0.439 4.548 4.120 -0.020 0.000 0.293 51 V C -0.228 175.788 176.094 -0.131 0.000 1.021 51 V CA -0.671 61.579 62.300 -0.083 0.000 0.848 51 V CB 1.390 33.173 31.823 -0.067 0.000 0.998 51 V HN 0.408 nan 8.190 nan 0.000 0.424 52 L N 4.475 125.559 121.223 -0.231 0.000 2.264 52 L HA 0.602 4.931 4.340 -0.020 0.000 0.289 52 L C 0.321 176.999 176.870 -0.318 0.000 1.044 52 L CA 0.083 54.655 54.840 -0.446 0.000 0.807 52 L CB 1.308 42.684 42.059 -1.137 0.000 1.192 52 L HN 0.670 nan 8.230 nan 0.000 0.425 53 D N 1.044 121.245 120.400 -0.332 0.000 2.736 53 D HA -0.001 4.627 4.640 -0.020 0.000 0.146 53 D C 0.132 176.074 176.300 -0.597 0.000 1.409 53 D CA 0.053 53.551 54.000 -0.838 0.000 1.559 53 D CB 0.632 41.216 40.800 -0.359 0.000 1.683 53 D HN 0.396 nan 8.370 nan 0.000 0.196 54 E N 0.827 120.922 120.200 -0.174 0.000 2.403 54 E HA -0.208 4.130 4.350 -0.020 0.000 0.241 54 E C -0.191 176.410 176.600 0.001 0.000 1.201 54 E CA 1.270 57.655 56.400 -0.026 0.000 0.721 54 E CB -2.864 26.875 29.700 0.065 0.000 1.245 54 E HN 0.690 nan 8.360 nan 0.000 0.392 55 T N -4.551 109.986 114.554 -0.029 0.000 3.708 55 T HA -0.253 4.085 4.350 -0.020 0.000 0.375 55 T C 1.077 175.894 174.700 0.194 0.000 0.763 55 T CA 1.636 63.795 62.100 0.099 0.000 1.915 55 T CB -1.678 67.225 68.868 0.058 0.000 1.783 55 T HN 0.642 nan 8.240 nan 0.000 0.734 56 A N 0.178 123.240 122.820 0.404 0.000 1.943 56 A HA 0.406 4.714 4.320 -0.020 0.000 0.213 56 A C 0.850 178.534 177.584 0.166 0.000 1.181 56 A CA 1.126 53.378 52.037 0.358 0.000 0.653 56 A CB -0.240 19.083 19.000 0.539 0.000 0.833 56 A HN 1.384 nan 8.150 nan 0.000 0.451 57 H N -2.903 116.206 119.070 0.065 0.000 3.451 57 H HA -0.022 4.523 4.556 -0.020 0.000 0.378 57 H C 0.603 175.959 175.328 0.048 0.000 1.211 57 H CA 0.960 57.053 56.048 0.075 0.000 1.243 57 H CB -1.339 28.488 29.762 0.108 0.000 1.520 57 H HN 0.584 nan 8.280 nan 0.000 0.422 58 K N 0.780 121.228 120.400 0.080 0.000 2.603 58 K HA 0.327 4.635 4.320 -0.020 0.000 0.205 58 K C 0.620 177.257 176.600 0.062 0.000 1.500 58 K CA 1.185 57.511 56.287 0.064 0.000 1.059 58 K CB 1.062 nan 32.500 nan 0.000 1.416 58 K HN 0.342 nan 8.250 nan 0.000 0.562 59 K N -1.203 119.227 120.400 0.050 0.000 2.367 59 K HA 0.718 5.027 4.320 -0.020 0.000 0.272 59 K C -0.824 175.798 176.600 0.037 0.000 1.046 59 K CA -0.658 55.676 56.287 0.077 0.000 0.895 59 K CB 1.870 34.444 32.500 0.123 0.000 1.512 59 K HN 0.314 nan 8.250 nan 0.000 0.433 60 A N 1.395 124.246 122.820 0.051 0.000 2.598 60 A HA 0.036 4.344 4.320 -0.020 0.000 0.239 60 A C 0.130 177.541 177.584 -0.288 0.000 1.032 60 A CA 0.320 52.347 52.037 -0.018 0.000 0.760 60 A CB -0.508 18.429 19.000 -0.105 0.000 0.946 60 A HN 0.408 nan 8.150 nan 0.000 0.512 61 I N 3.908 124.395 120.570 -0.138 0.000 2.281 61 I HA 0.161 4.319 4.170 -0.020 0.000 0.293 61 I C 1.298 177.224 176.117 -0.319 0.000 1.085 61 I CA 0.236 61.412 61.300 -0.207 0.000 1.257 61 I CB 0.522 38.465 38.000 -0.095 0.000 1.430 61 I HN 0.903 nan 8.210 nan 0.000 0.489 62 R N 3.801 123.920 120.500 -0.635 0.000 2.246 62 R HA 0.128 4.456 4.340 -0.020 0.000 0.199 62 R C 0.257 176.326 176.300 -0.384 0.000 0.984 62 R CA 0.442 55.986 56.100 -0.928 0.000 1.015 62 R CB 0.297 29.969 30.300 -1.047 0.000 0.930 62 R HN 0.542 nan 8.270 nan 0.000 0.475 63 S N -0.633 114.934 115.700 -0.222 0.000 2.543 63 S HA 0.558 5.016 4.470 -0.020 0.000 0.273 63 S C -1.665 172.898 174.600 -0.061 0.000 1.152 63 S CA -0.373 57.766 58.200 -0.102 0.000 0.910 63 S CB 1.199 64.337 63.200 -0.104 0.000 1.105 63 S HN 0.149 nan 8.310 nan 0.000 0.465 64 V N 1.316 121.229 119.914 -0.001 0.000 2.789 64 V HA 1.083 5.191 4.120 -0.020 0.000 0.311 64 V C -0.390 175.738 176.094 0.057 0.000 1.073 64 V CA -0.582 61.713 62.300 -0.009 0.000 0.921 64 V CB 1.084 32.879 31.823 -0.046 0.000 1.009 64 V HN 1.376 nan 8.190 nan 0.000 0.426 65 A N 3.054 125.919 122.820 0.076 0.000 2.517 65 A HA 0.776 5.085 4.320 -0.020 0.000 0.297 65 A C -1.532 176.229 177.584 0.296 0.000 1.050 65 A CA -0.629 51.556 52.037 0.245 0.000 0.694 65 A CB 1.128 20.359 19.000 0.385 0.000 1.277 65 A HN 0.965 nan 8.150 nan 0.000 0.400 66 W N 1.620 123.075 121.300 0.258 0.000 2.272 66 W HA 0.516 5.164 4.660 -0.021 0.000 0.318 66 W C 1.147 177.451 176.519 -0.359 0.000 1.255 66 W CA -0.125 57.236 57.345 0.027 0.000 1.200 66 W CB 0.762 30.217 29.460 -0.008 0.000 1.170 66 W HN 0.733 nan 8.180 nan 0.000 0.549 67 R N 4.714 124.822 120.500 -0.653 0.000 2.404 67 R HA 0.104 4.432 4.340 -0.020 0.000 0.315 67 R C -2.184 173.820 176.300 -0.493 0.000 1.032 67 R CA -1.398 53.907 56.100 -1.325 0.000 0.992 67 R CB 0.089 29.459 30.300 -1.550 0.000 0.959 67 R HN 0.091 nan 8.270 nan 0.000 0.428 68 P HA -0.094 nan 4.420 nan 0.000 0.266 68 P C -0.822 176.286 177.300 -0.320 0.000 1.193 68 P CA 0.489 63.397 63.100 -0.320 0.000 0.770 68 P CB 0.331 31.814 31.700 -0.362 0.000 0.836 69 H N -2.310 116.681 119.070 -0.132 0.000 2.845 69 H HA -0.182 4.362 4.556 -0.020 0.000 0.296 69 H C 0.486 175.696 175.328 -0.197 0.000 1.116 69 H CA 1.507 57.454 56.048 -0.167 0.000 1.162 69 H CB -2.155 27.528 29.762 -0.131 0.000 1.338 69 H HN 0.382 nan 8.280 nan 0.000 0.370 70 T N -1.019 113.452 114.554 -0.138 0.000 2.742 70 T HA 0.537 4.875 4.350 -0.020 0.000 0.282 70 T C 0.500 175.095 174.700 -0.176 0.000 1.025 70 T CA 0.014 62.026 62.100 -0.147 0.000 1.020 70 T CB 1.311 70.087 68.868 -0.153 0.000 1.317 70 T HN 0.186 nan 8.240 nan 0.000 0.538 71 S N 1.335 116.986 115.700 -0.082 0.000 2.624 71 S HA 0.411 4.869 4.470 -0.020 0.000 0.246 71 S C -0.317 174.482 174.600 0.332 0.000 1.072 71 S CA -0.557 57.668 58.200 0.042 0.000 1.045 71 S CB -0.378 62.787 63.200 -0.058 0.000 0.851 71 S HN 0.494 nan 8.310 nan 0.000 0.480 72 L N 1.905 123.281 121.223 0.256 0.000 2.309 72 L HA 0.795 5.123 4.340 -0.020 0.000 0.282 72 L C -0.925 176.093 176.870 0.246 0.000 1.036 72 L CA -0.806 54.164 54.840 0.216 0.000 0.806 72 L CB 1.618 43.702 42.059 0.042 0.000 1.220 72 L HN 0.396 nan 8.230 nan 0.000 0.429 73 L N 5.072 126.409 121.223 0.190 0.000 2.386 73 L HA 0.911 5.239 4.340 -0.020 0.000 0.271 73 L C -0.842 176.178 176.870 0.249 0.000 0.993 73 L CA -0.166 54.676 54.840 0.003 0.000 0.819 73 L CB 1.810 43.581 42.059 -0.478 0.000 1.294 73 L HN 0.739 nan 8.230 nan 0.000 0.414 74 A N 3.853 126.849 122.820 0.292 0.000 2.337 74 A HA 0.964 5.273 4.320 -0.020 0.000 0.329 74 A C -0.906 176.718 177.584 0.067 0.000 1.146 74 A CA -0.060 52.097 52.037 0.200 0.000 0.800 74 A CB 1.358 20.442 19.000 0.140 0.000 1.220 74 A HN 1.220 nan 8.150 nan 0.000 0.472 75 A N 1.355 124.194 122.820 0.031 0.000 2.375 75 A HA 0.734 5.042 4.320 -0.020 0.000 0.295 75 A C 0.068 177.592 177.584 -0.099 0.000 1.066 75 A CA 0.098 52.119 52.037 -0.026 0.000 0.722 75 A CB 1.040 20.053 19.000 0.022 0.000 1.206 75 A HN 1.766 nan 8.150 nan 0.000 0.435 76 G N 0.426 109.144 108.800 -0.135 0.000 2.400 76 G HA2 0.576 4.524 3.960 -0.020 0.000 0.333 76 G HA3 0.576 4.524 3.960 -0.020 0.000 0.333 76 G C -0.341 174.446 174.900 -0.188 0.000 1.143 76 G CA -0.054 44.945 45.100 -0.169 0.000 0.914 76 G HN 1.127 nan 8.290 nan 0.000 0.480 77 S N 0.418 116.018 115.700 -0.166 0.000 2.570 77 S HA 0.491 4.949 4.470 -0.020 0.000 0.286 77 S C 0.523 175.109 174.600 -0.023 0.000 1.099 77 S CA -0.639 57.469 58.200 -0.153 0.000 0.913 77 S CB 0.892 64.014 63.200 -0.130 0.000 1.085 77 S HN 0.309 nan 8.310 nan 0.000 0.480 78 F N 1.877 121.677 119.950 -0.250 0.000 2.373 78 F HA -0.035 4.479 4.527 -0.021 0.000 0.300 78 F C 2.001 177.710 175.800 -0.152 0.000 1.080 78 F CA 0.860 58.732 58.000 -0.213 0.000 1.417 78 F CB -0.730 38.156 39.000 -0.191 0.000 1.070 78 F HN 0.629 nan 8.300 nan 0.000 0.546 79 D N -0.080 120.348 120.400 0.045 0.000 2.228 79 D HA -0.186 4.442 4.640 -0.020 0.000 0.203 79 D C 1.965 178.226 176.300 -0.066 0.000 0.988 79 D CA 1.791 55.779 54.000 -0.020 0.000 0.864 79 D CB -0.083 40.688 40.800 -0.047 0.000 0.928 79 D HN 0.369 nan 8.370 nan 0.000 0.469 80 S N -2.577 113.068 115.700 -0.092 0.000 2.659 80 S HA -0.191 4.267 4.470 -0.020 0.000 0.264 80 S C 0.518 175.013 174.600 -0.175 0.000 1.310 80 S CA 1.532 59.645 58.200 -0.144 0.000 1.262 80 S CB -2.537 60.579 63.200 -0.139 0.000 1.548 80 S HN 0.399 nan 8.310 nan 0.000 0.657 81 T N -0.794 113.667 114.554 -0.154 0.000 2.948 81 T HA 0.802 5.140 4.350 -0.020 0.000 0.285 81 T C -0.279 174.296 174.700 -0.208 0.000 1.019 81 T CA -0.226 61.764 62.100 -0.184 0.000 1.013 81 T CB 1.994 70.772 68.868 -0.150 0.000 1.117 81 T HN 1.062 nan 8.240 nan 0.000 0.533 82 V N 2.314 122.074 119.914 -0.257 0.000 2.569 82 V HA 0.573 4.682 4.120 -0.020 0.000 0.301 82 V C 0.084 176.008 176.094 -0.283 0.000 1.044 82 V CA -0.888 61.247 62.300 -0.274 0.000 0.874 82 V CB 1.678 33.285 31.823 -0.361 0.000 1.002 82 V HN 1.263 nan 8.190 nan 0.000 0.424 83 S N 5.839 121.430 115.700 -0.182 0.000 2.617 83 S HA 0.801 5.259 4.470 -0.020 0.000 0.283 83 S C -0.721 173.776 174.600 -0.171 0.000 1.189 83 S CA -0.752 57.334 58.200 -0.189 0.000 1.036 83 S CB 1.808 64.983 63.200 -0.042 0.000 1.014 83 S HN 0.453 nan 8.310 nan 0.000 0.522 84 I N 1.964 122.326 120.570 -0.345 0.000 2.418 84 I HA 0.420 4.578 4.170 -0.020 0.000 0.287 84 I C -1.405 174.531 176.117 -0.302 0.000 1.008 84 I CA -0.419 60.776 61.300 -0.176 0.000 1.104 84 I CB 1.250 39.178 38.000 -0.121 0.000 1.264 84 I HN 0.824 nan 8.210 nan 0.000 0.438 85 W N 4.792 126.111 121.300 0.031 0.000 2.761 85 W HA 0.797 5.446 4.660 -0.020 0.000 0.340 85 W C -0.212 176.350 176.519 0.072 0.000 1.072 85 W CA -0.761 56.609 57.345 0.042 0.000 1.215 85 W CB 1.806 31.277 29.460 0.019 0.000 1.420 85 W HN 0.556 nan 8.180 nan 0.000 0.519 86 A N 2.662 125.659 122.820 0.294 0.000 2.449 86 A HA 0.949 5.257 4.320 -0.020 0.000 0.302 86 A C -0.663 177.031 177.584 0.184 0.000 1.048 86 A CA -0.728 51.435 52.037 0.209 0.000 0.708 86 A CB 1.935 21.013 19.000 0.129 0.000 1.274 86 A HN 0.523 nan 8.150 nan 0.000 0.410 96 E N 0.500 120.880 120.200 0.299 0.000 2.392 96 E HA 0.582 4.920 4.350 -0.020 0.000 0.279 96 E C -1.648 175.064 176.600 0.186 0.000 0.964 96 E CA -0.774 55.738 56.400 0.187 0.000 0.777 96 E CB 2.534 32.333 29.700 0.164 0.000 1.249 96 E HN 0.158 nan 8.360 nan 0.000 0.449 97 M N 2.135 121.842 119.600 0.178 0.000 2.253 97 M HA 0.387 4.855 4.480 -0.020 0.000 0.314 97 M C -1.404 175.092 176.300 0.325 0.000 1.019 97 M CA -0.755 54.687 55.300 0.237 0.000 0.932 97 M CB 1.573 34.302 32.600 0.216 0.000 1.606 97 M HN 0.366 nan 8.290 nan 0.000 0.430 98 D N 3.127 123.702 120.400 0.291 0.000 2.198 98 D HA 0.356 4.984 4.640 -0.020 0.000 0.245 98 D C -0.012 176.411 176.300 0.206 0.000 1.079 98 D CA -0.376 53.767 54.000 0.238 0.000 0.854 98 D CB 2.122 42.996 40.800 0.123 0.000 1.148 98 D HN 0.510 nan 8.370 nan 0.000 0.456 99 L N 2.117 123.336 121.223 -0.008 0.000 2.479 99 L HA 0.024 4.352 4.340 -0.020 0.000 0.270 99 L C 0.652 177.345 176.870 -0.294 0.000 1.236 99 L CA 0.387 54.895 54.840 -0.555 0.000 0.823 99 L CB 0.584 42.206 42.059 -0.728 0.000 1.098 99 L HN 0.474 nan 8.230 nan 0.000 0.500 100 L N 1.957 122.966 121.223 -0.357 0.000 2.718 100 L HA 0.414 4.742 4.340 -0.020 0.000 0.247 100 L C -0.073 176.705 176.870 -0.153 0.000 1.028 100 L CA 0.188 54.931 54.840 -0.163 0.000 1.031 100 L CB 0.285 42.314 42.059 -0.051 0.000 1.910 100 L HN 0.653 nan 8.230 nan 0.000 0.526 101 A N 0.171 122.852 122.820 -0.231 0.000 2.610 101 A HA 0.778 5.086 4.320 -0.020 0.000 0.291 101 A C -1.761 175.659 177.584 -0.274 0.000 1.086 101 A CA -0.345 51.576 52.037 -0.194 0.000 0.677 101 A CB 1.526 20.466 19.000 -0.100 0.000 1.278 101 A HN -0.008 nan 8.150 nan 0.000 0.414 102 I N 1.150 121.579 120.570 -0.236 0.000 2.465 102 I HA 0.448 4.606 4.170 -0.020 0.000 0.291 102 I C -0.980 174.952 176.117 -0.307 0.000 1.014 102 I CA -0.371 60.775 61.300 -0.258 0.000 1.093 102 I CB 1.733 39.623 38.000 -0.183 0.000 1.267 102 I HN 0.504 nan 8.210 nan 0.000 0.431 103 I N 5.379 125.697 120.570 -0.419 0.000 2.441 103 I HA 0.415 4.573 4.170 -0.020 0.000 0.295 103 I C -0.144 175.723 176.117 -0.417 0.000 0.994 103 I CA -0.375 60.577 61.300 -0.581 0.000 1.144 103 I CB 1.951 39.342 38.000 -1.016 0.000 1.314 103 I HN 0.600 nan 8.210 nan 0.000 0.445 110 V N 4.044 123.894 119.914 -0.106 0.000 2.488 110 V HA 0.082 4.190 4.120 -0.020 0.000 0.277 110 V C 0.849 176.901 176.094 -0.070 0.000 1.046 110 V CA 0.017 62.242 62.300 -0.124 0.000 0.986 110 V CB 0.976 32.705 31.823 -0.157 0.000 0.989 110 V HN 0.618 nan 8.190 nan 0.000 0.475 111 K N 3.059 123.407 120.400 -0.087 0.000 2.348 111 K HA 0.317 4.625 4.320 -0.020 0.000 0.194 111 K C 0.658 177.209 176.600 -0.083 0.000 1.052 111 K CA 0.593 56.846 56.287 -0.057 0.000 1.004 111 K CB 1.112 33.598 32.500 -0.023 0.000 0.873 111 K HN 0.788 nan 8.250 nan 0.000 0.523 112 G N 0.686 109.426 108.800 -0.101 0.000 2.718 112 G HA2 0.492 4.440 3.960 -0.020 0.000 0.295 112 G HA3 0.492 4.440 3.960 -0.020 0.000 0.295 112 G C -1.381 173.445 174.900 -0.123 0.000 1.421 112 G CA -0.537 44.497 45.100 -0.110 0.000 0.902 112 G HN -0.067 nan 8.290 nan 0.000 0.501 113 V N -1.927 117.922 119.914 -0.109 0.000 2.876 113 V HA 1.017 5.125 4.120 -0.020 0.000 0.312 113 V C -0.148 175.919 176.094 -0.046 0.000 1.085 113 V CA -0.670 61.562 62.300 -0.114 0.000 0.945 113 V CB 1.289 33.019 31.823 -0.154 0.000 1.017 113 V HN 2.273 nan 8.190 nan 0.000 0.428 114 A N 2.839 125.647 122.820 -0.021 0.000 2.577 114 A HA 0.792 5.100 4.320 -0.020 0.000 0.297 114 A C -1.841 175.905 177.584 0.271 0.000 1.060 114 A CA -0.582 51.579 52.037 0.206 0.000 0.697 114 A CB 1.153 20.324 19.000 0.286 0.000 1.281 114 A HN 1.005 nan 8.150 nan 0.000 0.402 115 W N 1.579 123.032 121.300 0.255 0.000 2.570 115 W HA 0.574 5.221 4.660 -0.021 0.000 0.337 115 W C 0.939 177.118 176.519 -0.567 0.000 1.067 115 W CA 0.071 57.388 57.345 -0.046 0.000 1.229 115 W CB 1.856 31.308 29.460 -0.013 0.000 1.355 115 W HN 0.864 nan 8.180 nan 0.000 0.555 116 S N 0.545 115.688 115.700 -0.929 0.000 2.579 116 S HA -0.040 4.418 4.470 -0.020 0.000 0.275 116 S C 0.773 175.222 174.600 -0.251 0.000 1.345 116 S CA -0.296 57.329 58.200 -0.958 0.000 1.031 116 S CB 0.921 63.526 63.200 -0.992 0.000 0.892 116 S HN 0.604 nan 8.310 nan 0.000 0.529 117 N N 1.212 119.851 118.700 -0.101 0.000 2.381 117 N HA -0.131 4.597 4.740 -0.020 0.000 0.182 117 N C 1.046 176.484 175.510 -0.119 0.000 1.025 117 N CA 1.332 54.346 53.050 -0.060 0.000 0.888 117 N CB -0.330 38.175 38.487 0.030 0.000 0.965 117 N HN 0.830 nan 8.380 nan 0.000 0.438 118 D N -1.295 119.021 120.400 -0.140 0.000 2.371 118 D HA 0.062 4.690 4.640 -0.020 0.000 0.221 118 D C 1.355 177.333 176.300 -0.538 0.000 0.986 118 D CA 0.884 54.726 54.000 -0.263 0.000 0.899 118 D CB -0.693 40.011 40.800 -0.159 0.000 0.902 118 D HN 0.222 nan 8.370 nan 0.000 0.530 119 G N -0.440 108.145 108.800 -0.359 0.000 2.159 119 G HA2 -0.359 3.589 3.960 -0.020 0.000 0.256 119 G HA3 -0.359 3.589 3.960 -0.020 0.000 0.256 119 G C 0.484 175.276 174.900 -0.182 0.000 0.977 119 G CA 0.500 45.409 45.100 -0.317 0.000 0.652 119 G HN 0.367 nan 8.290 nan 0.000 0.531 120 Y N -1.035 119.202 120.300 -0.105 0.000 2.497 120 Y HA 0.456 4.994 4.550 -0.020 0.000 0.265 120 Y C 0.841 176.605 175.900 -0.226 0.000 1.111 120 Y CA -0.588 57.372 58.100 -0.232 0.000 1.288 120 Y CB 0.270 38.418 38.460 -0.520 0.000 1.082 120 Y HN 0.318 nan 8.280 nan 0.000 0.536 121 Y N 0.039 120.458 120.300 0.199 0.000 2.376 121 Y HA 0.524 5.062 4.550 -0.020 0.000 0.340 121 Y C -0.857 175.031 175.900 -0.021 0.000 0.965 121 Y CA -2.131 56.013 58.100 0.073 0.000 1.078 121 Y CB 1.721 40.105 38.460 -0.126 0.000 1.193 121 Y HN -0.262 nan 8.280 nan 0.000 0.452 122 L N 3.322 124.640 121.223 0.158 0.000 2.319 122 L HA 0.907 5.235 4.340 -0.020 0.000 0.281 122 L C -0.556 176.398 176.870 0.141 0.000 1.005 122 L CA -0.614 54.107 54.840 -0.198 0.000 0.828 122 L CB 0.892 42.548 42.059 -0.671 0.000 1.227 122 L HN 0.689 nan 8.230 nan 0.000 0.415 123 A N 3.098 126.059 122.820 0.234 0.000 2.310 123 A HA 0.773 5.081 4.320 -0.020 0.000 0.299 123 A C -0.037 177.552 177.584 0.007 0.000 1.147 123 A CA 0.119 52.223 52.037 0.111 0.000 0.818 123 A CB 0.527 19.518 19.000 -0.015 0.000 1.096 123 A HN 0.794 nan 8.150 nan 0.000 0.495 124 T N -1.304 113.261 114.554 0.018 0.000 2.893 124 T HA 0.669 5.007 4.350 -0.020 0.000 0.291 124 T C -0.244 174.411 174.700 -0.075 0.000 1.028 124 T CA -0.278 61.797 62.100 -0.041 0.000 0.995 124 T CB 0.685 69.539 68.868 -0.024 0.000 1.051 124 T HN 1.715 nan 8.240 nan 0.000 0.470 125 C N 0.194 119.429 119.300 -0.108 0.000 3.080 125 C HA 0.982 5.430 4.460 -0.020 0.000 0.307 125 C C -0.363 174.557 174.990 -0.116 0.000 1.311 125 C CA -0.744 58.215 59.018 -0.098 0.000 1.533 125 C CB 1.126 28.812 27.740 -0.090 0.000 1.970 125 C HN 1.168 nan 8.230 nan 0.000 0.467 126 S N -0.763 114.872 115.700 -0.109 0.000 2.550 126 S HA 0.488 4.946 4.470 -0.020 0.000 0.270 126 S C 0.460 174.963 174.600 -0.163 0.000 1.145 126 S CA -0.529 57.585 58.200 -0.144 0.000 0.852 126 S CB 1.537 64.638 63.200 -0.164 0.000 1.119 126 S HN 1.022 nan 8.310 nan 0.000 0.465 127 R N 1.047 121.415 120.500 -0.219 0.000 2.211 127 R HA -0.132 4.196 4.340 -0.020 0.000 0.240 127 R C 0.928 177.115 176.300 -0.189 0.000 1.144 127 R CA 2.408 58.346 56.100 -0.270 0.000 0.992 127 R CB -0.347 29.764 30.300 -0.316 0.000 0.869 127 R HN 0.732 nan 8.270 nan 0.000 0.462 128 D N -0.142 120.179 120.400 -0.133 0.000 2.352 128 D HA -0.088 4.540 4.640 -0.020 0.000 0.232 128 D C -0.077 176.210 176.300 -0.021 0.000 1.055 128 D CA 0.404 54.361 54.000 -0.071 0.000 0.891 128 D CB -0.007 40.764 40.800 -0.049 0.000 0.897 128 D HN 0.355 nan 8.370 nan 0.000 0.529 129 K N -1.539 118.843 120.400 -0.030 0.000 3.548 129 K HA -0.165 4.144 4.320 -0.020 0.000 0.296 129 K C 0.095 176.751 176.600 0.093 0.000 1.324 129 K CA 1.038 57.345 56.287 0.033 0.000 0.976 129 K CB -2.439 30.090 32.500 0.049 0.000 1.294 129 K HN 0.439 nan 8.250 nan 0.000 0.464 130 S N -0.206 115.541 115.700 0.079 0.000 2.718 130 S HA 0.759 5.217 4.470 -0.020 0.000 0.300 130 S C -0.006 174.636 174.600 0.069 0.000 1.117 130 S CA -0.771 57.492 58.200 0.106 0.000 1.002 130 S CB 2.661 66.002 63.200 0.234 0.000 1.092 130 S HN 0.055 nan 8.310 nan 0.000 0.542 131 V N 1.612 121.500 119.914 -0.044 0.000 2.483 131 V HA 0.446 4.554 4.120 -0.020 0.000 0.297 131 V C -1.404 174.621 176.094 -0.115 0.000 1.027 131 V CA -0.567 61.631 62.300 -0.169 0.000 0.855 131 V CB 1.116 32.606 31.823 -0.556 0.000 0.995 131 V HN 0.928 nan 8.190 nan 0.000 0.424 132 W N 4.893 125.993 121.300 -0.334 0.000 2.496 132 W HA 0.698 5.346 4.660 -0.020 0.000 0.327 132 W C -0.399 175.879 176.519 -0.402 0.000 1.086 132 W CA -0.998 56.122 57.345 -0.376 0.000 1.222 132 W CB 1.136 30.434 29.460 -0.268 0.000 1.304 132 W HN 0.217 nan 8.180 nan 0.000 0.547 133 I N 2.691 123.042 120.570 -0.364 0.000 2.362 133 I HA 0.282 4.440 4.170 -0.020 0.000 0.289 133 I C -0.883 175.090 176.117 -0.240 0.000 0.994 133 I CA -1.396 59.704 61.300 -0.333 0.000 1.158 133 I CB 0.373 37.944 38.000 -0.714 0.000 1.315 133 I HN 0.413 nan 8.210 nan 0.000 0.451 134 W N 4.342 125.693 121.300 0.086 0.000 2.627 134 W HA 0.543 5.191 4.660 -0.021 0.000 0.339 134 W C 0.269 176.974 176.519 0.310 0.000 1.058 134 W CA -0.480 56.981 57.345 0.195 0.000 1.223 134 W CB 1.526 31.112 29.460 0.211 0.000 1.389 134 W HN 0.413 nan 8.180 nan 0.000 0.541 135 E N 1.272 121.786 120.200 0.524 0.000 2.212 135 E HA 0.598 4.937 4.350 -0.020 0.000 0.268 135 E C -0.895 175.805 176.600 0.165 0.000 0.902 135 E CA -0.357 56.275 56.400 0.387 0.000 0.779 135 E CB 2.150 32.053 29.700 0.338 0.000 1.172 135 E HN 0.340 nan 8.360 nan 0.000 0.409 136 T N 1.633 116.215 114.554 0.047 0.000 2.716 136 T HA 0.358 4.696 4.350 -0.020 0.000 0.286 136 T C -1.427 173.256 174.700 -0.028 0.000 1.052 136 T CA -0.561 61.446 62.100 -0.156 0.000 1.024 136 T CB 1.128 69.689 68.868 -0.512 0.000 1.349 136 T HN 0.669 nan 8.240 nan 0.000 0.525 137 D N -0.513 119.862 120.400 -0.042 0.000 2.616 137 D HA 0.364 4.992 4.640 -0.020 0.000 0.260 137 D C 1.085 177.483 176.300 0.163 0.000 1.158 137 D CA -0.521 53.493 54.000 0.022 0.000 1.085 137 D CB 0.037 40.801 40.800 -0.059 0.000 1.222 137 D HN 0.660 nan 8.370 nan 0.000 0.626 138 E N -0.493 119.822 120.200 0.193 0.000 2.208 138 E HA -0.253 4.085 4.350 -0.020 0.000 0.202 138 E C 1.682 178.309 176.600 0.045 0.000 1.014 138 E CA 1.999 58.479 56.400 0.134 0.000 0.819 138 E CB -0.278 29.475 29.700 0.089 0.000 0.735 138 E HN 0.543 nan 8.360 nan 0.000 0.469 139 S N -0.561 115.155 115.700 0.027 0.000 2.478 139 S HA 0.129 4.587 4.470 -0.020 0.000 0.222 139 S C 1.750 176.362 174.600 0.021 0.000 1.008 139 S CA 0.534 58.741 58.200 0.012 0.000 0.928 139 S CB 0.290 63.492 63.200 0.003 0.000 0.781 139 S HN 0.396 nan 8.310 nan 0.000 0.518 140 G N 1.333 110.140 108.800 0.012 0.000 2.179 140 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.257 140 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.257 140 G C 0.489 175.447 174.900 0.096 0.000 1.010 140 G CA 0.685 45.824 45.100 0.065 0.000 0.736 140 G HN 0.631 nan 8.290 nan 0.000 0.513 141 E N -0.321 119.876 120.200 -0.005 0.000 2.140 141 E HA 0.088 4.426 4.350 -0.020 0.000 0.191 141 E C 0.886 177.524 176.600 0.064 0.000 0.973 141 E CA 0.670 57.104 56.400 0.057 0.000 0.829 141 E CB 0.293 30.006 29.700 0.021 0.000 0.781 141 E HN 0.731 nan 8.360 nan 0.000 0.466 142 E N -0.124 120.006 120.200 -0.117 0.000 2.256 142 E HA 0.387 4.726 4.350 -0.020 0.000 0.267 142 E C -1.407 175.027 176.600 -0.276 0.000 0.892 142 E CA -0.510 55.864 56.400 -0.043 0.000 0.775 142 E CB 1.766 31.458 29.700 -0.014 0.000 1.207 142 E HN 0.002 nan 8.360 nan 0.000 0.420 143 Y N 0.677 121.025 120.300 0.080 0.000 2.350 143 Y HA 0.249 4.787 4.550 -0.020 0.000 0.338 143 Y C -0.100 176.040 175.900 0.400 0.000 0.961 143 Y CA -0.728 57.481 58.100 0.183 0.000 1.100 143 Y CB 1.955 40.386 38.460 -0.049 0.000 1.179 143 Y HN 0.452 nan 8.280 nan 0.000 0.454 144 E N 2.593 123.109 120.200 0.527 0.000 2.158 144 E HA 0.333 4.671 4.350 -0.020 0.000 0.271 144 E C -1.261 175.545 176.600 0.342 0.000 0.911 144 E CA -0.736 55.910 56.400 0.410 0.000 0.767 144 E CB 1.138 30.960 29.700 0.203 0.000 1.120 144 E HN 0.773 nan 8.360 nan 0.000 0.405 145 C N 7.093 126.375 119.300 -0.031 0.000 2.555 145 C HA 0.292 4.740 4.460 -0.020 0.000 0.385 145 C C 1.477 176.267 174.990 -0.334 0.000 1.296 145 C CA -0.364 58.250 59.018 -0.674 0.000 1.757 145 C CB -1.685 25.376 27.740 -1.132 0.000 2.445 145 C HN 0.841 nan 8.230 nan 0.000 0.571 146 I N 3.498 123.912 120.570 -0.261 0.000 3.708 146 I HA 0.339 4.497 4.170 -0.020 0.000 0.302 146 I C 0.684 176.697 176.117 -0.173 0.000 1.255 146 I CA 0.295 61.523 61.300 -0.120 0.000 1.362 146 I CB -0.103 37.929 38.000 0.054 0.000 1.100 146 I HN 0.536 nan 8.210 nan 0.000 0.434 147 S N 0.141 115.638 115.700 -0.340 0.000 2.537 147 S HA 0.685 5.144 4.470 -0.020 0.000 0.270 147 S C -1.173 173.060 174.600 -0.612 0.000 1.142 147 S CA -0.479 57.505 58.200 -0.361 0.000 0.870 147 S CB 2.246 65.330 63.200 -0.193 0.000 1.112 147 S HN 0.003 nan 8.310 nan 0.000 0.466 148 V N 4.963 124.498 119.914 -0.632 0.000 2.376 148 V HA 0.501 4.609 4.120 -0.020 0.000 0.287 148 V C -0.862 174.927 176.094 -0.508 0.000 1.015 148 V CA -0.462 61.315 62.300 -0.872 0.000 0.834 148 V CB 1.175 32.345 31.823 -1.089 0.000 1.001 148 V HN 0.773 nan 8.190 nan 0.000 0.428 149 L N 5.553 126.490 121.223 -0.477 0.000 2.295 149 L HA 0.552 4.880 4.340 -0.020 0.000 0.281 149 L C -0.051 176.680 176.870 -0.231 0.000 1.018 149 L CA -0.160 54.430 54.840 -0.417 0.000 0.841 149 L CB 1.309 42.806 42.059 -0.937 0.000 1.218 149 L HN 0.620 nan 8.230 nan 0.000 0.424 150 Q N 3.259 123.031 119.800 -0.046 0.000 2.700 150 Q HA 0.237 4.565 4.340 -0.020 0.000 0.249 150 Q C -0.315 175.750 176.000 0.109 0.000 1.033 150 Q CA -0.292 55.533 55.803 0.037 0.000 0.804 150 Q CB 1.592 30.329 28.738 -0.002 0.000 1.164 150 Q HN 0.534 nan 8.270 nan 0.000 0.500 151 E N -0.535 119.785 120.200 0.201 0.000 2.441 151 E HA 0.069 4.407 4.350 -0.020 0.000 0.212 151 E C 0.205 176.821 176.600 0.027 0.000 0.840 151 E CA 0.175 56.638 56.400 0.105 0.000 1.143 151 E CB 0.642 30.386 29.700 0.074 0.000 1.153 151 E HN 0.459 nan 8.360 nan 0.000 0.539 152 H N 1.477 120.641 119.070 0.157 0.000 2.948 152 H HA 0.044 4.589 4.556 -0.020 0.000 0.351 152 H C 1.361 176.719 175.328 0.049 0.000 1.079 152 H CA 1.047 57.149 56.048 0.090 0.000 1.407 152 H CB 1.041 30.866 29.762 0.104 0.000 1.373 152 H HN 0.047 nan 8.280 nan 0.000 0.605 153 S N 1.640 117.441 115.700 0.168 0.000 2.540 153 S HA 0.117 4.575 4.470 -0.020 0.000 0.218 153 S C 0.451 175.088 174.600 0.063 0.000 0.977 153 S CA -0.334 57.917 58.200 0.086 0.000 0.918 153 S CB 0.855 64.088 63.200 0.055 0.000 0.806 153 S HN 0.488 nan 8.310 nan 0.000 0.496 154 Q N 1.057 120.901 119.800 0.075 0.000 2.615 154 Q HA 0.322 4.651 4.340 -0.020 0.000 0.298 154 Q C -1.558 174.423 176.000 -0.032 0.000 1.023 154 Q CA -0.749 55.062 55.803 0.012 0.000 0.768 154 Q CB 0.684 29.438 28.738 0.027 0.000 1.500 154 Q HN 0.289 nan 8.270 nan 0.000 0.441 155 D N 0.644 120.946 120.400 -0.164 0.000 3.264 155 D HA -0.069 4.559 4.640 -0.020 0.000 0.213 155 D C -0.768 175.437 176.300 -0.158 0.000 1.112 155 D CA 0.599 54.380 54.000 -0.365 0.000 0.777 155 D CB 0.358 40.642 40.800 -0.861 0.000 1.156 155 D HN 0.161 nan 8.370 nan 0.000 0.556 156 V N 6.735 126.569 119.914 -0.132 0.000 2.408 156 V HA 0.071 4.179 4.120 -0.020 0.000 0.267 156 V C 1.624 177.760 176.094 0.070 0.000 1.047 156 V CA -0.385 61.865 62.300 -0.083 0.000 0.937 156 V CB 1.263 33.015 31.823 -0.118 0.000 0.999 156 V HN 0.607 nan 8.190 nan 0.000 0.472 157 K N 3.529 124.091 120.400 0.270 0.000 2.243 157 K HA 0.015 4.323 4.320 -0.020 0.000 0.201 157 K C 0.467 177.182 176.600 0.192 0.000 1.051 157 K CA 0.853 57.312 56.287 0.286 0.000 0.970 157 K CB 0.224 32.711 32.500 -0.021 0.000 0.755 157 K HN 0.807 nan 8.250 nan 0.000 0.465 158 H N -0.732 118.333 119.070 -0.009 0.000 3.085 158 H HA 0.262 4.808 4.556 -0.017 0.000 0.356 158 H C -1.698 173.625 175.328 -0.010 0.000 1.178 158 H CA -0.670 55.383 56.048 0.008 0.000 1.214 158 H CB 1.871 31.649 29.762 0.027 0.000 1.881 158 H HN -0.117 nan 8.280 nan 0.000 0.538 159 V N 3.033 122.693 119.914 -0.424 0.000 2.876 159 V HA 0.724 4.832 4.120 -0.020 0.000 0.312 159 V C -0.463 175.438 176.094 -0.322 0.000 1.085 159 V CA -0.849 61.288 62.300 -0.272 0.000 0.945 159 V CB 2.309 33.992 31.823 -0.233 0.000 1.017 159 V HN 0.677 nan 8.190 nan 0.000 0.428 160 I N 2.303 122.834 120.570 -0.064 0.000 2.775 160 I HA 0.603 4.761 4.170 -0.020 0.000 0.295 160 I C -1.645 174.626 176.117 0.257 0.000 1.287 160 I CA -0.338 61.067 61.300 0.175 0.000 1.029 160 I CB 2.155 40.367 38.000 0.354 0.000 1.282 160 I HN 0.846 nan 8.210 nan 0.000 0.426 161 W N 5.314 126.788 121.300 0.291 0.000 2.448 161 W HA 0.417 5.065 4.660 -0.019 0.000 0.339 161 W C 0.561 177.180 176.519 0.167 0.000 1.124 161 W CA -0.113 57.381 57.345 0.248 0.000 1.262 161 W CB 0.295 29.869 29.460 0.190 0.000 1.251 161 W HN 0.367 nan 8.180 nan 0.000 0.597 162 H N 4.465 123.439 119.070 -0.160 0.000 2.929 162 H HA -0.040 4.504 4.556 -0.020 0.000 0.358 162 H C -1.207 174.120 175.328 -0.002 0.000 1.111 162 H CA -0.244 55.472 56.048 -0.553 0.000 1.409 162 H CB 1.216 30.414 29.762 -0.940 0.000 1.373 162 H HN 0.165 nan 8.280 nan 0.000 0.610 163 P HA -0.101 nan 4.420 nan 0.000 0.222 163 P C 0.597 177.993 177.300 0.160 0.000 1.147 163 P CA 1.558 64.663 63.100 0.007 0.000 0.790 163 P CB 0.403 32.082 31.700 -0.034 0.000 0.780 164 S N -4.071 111.813 115.700 0.307 0.000 2.760 164 S HA 0.177 4.635 4.470 -0.020 0.000 0.263 164 S C 0.235 175.004 174.600 0.281 0.000 1.007 164 S CA -0.538 57.842 58.200 0.301 0.000 1.358 164 S CB 0.233 63.602 63.200 0.283 0.000 1.228 164 S HN -0.108 nan 8.310 nan 0.000 0.684 165 E N 1.245 121.625 120.200 0.300 0.000 2.299 165 E HA 0.639 4.977 4.350 -0.020 0.000 0.265 165 E C -0.916 175.777 176.600 0.156 0.000 0.911 165 E CA -0.758 55.674 56.400 0.052 0.000 0.789 165 E CB 1.992 31.512 29.700 -0.300 0.000 1.246 165 E HN 0.241 nan 8.360 nan 0.000 0.427 166 A N 2.216 125.153 122.820 0.195 0.000 3.063 166 A HA 0.299 4.607 4.320 -0.020 0.000 0.263 166 A C -0.490 177.361 177.584 0.446 0.000 1.736 166 A CA -0.029 52.291 52.037 0.471 0.000 1.408 166 A CB -0.790 18.464 19.000 0.423 0.000 1.108 166 A HN 0.254 nan 8.150 nan 0.000 0.621 167 L N 1.364 122.782 121.223 0.325 0.000 2.386 167 L HA 0.783 5.111 4.340 -0.020 0.000 0.271 167 L C -1.093 175.827 176.870 0.083 0.000 0.993 167 L CA -0.754 54.136 54.840 0.083 0.000 0.819 167 L CB 2.054 43.881 42.059 -0.387 0.000 1.294 167 L HN 0.411 nan 8.230 nan 0.000 0.414 168 L N 4.340 125.582 121.223 0.032 0.000 2.386 168 L HA 0.946 5.274 4.340 -0.020 0.000 0.271 168 L C -0.995 175.979 176.870 0.172 0.000 0.993 168 L CA -0.242 54.449 54.840 -0.248 0.000 0.819 168 L CB 1.886 43.458 42.059 -0.812 0.000 1.294 168 L HN 0.721 nan 8.230 nan 0.000 0.414 169 A N 2.866 125.805 122.820 0.199 0.000 2.318 169 A HA 0.803 5.111 4.320 -0.020 0.000 0.317 169 A C -0.689 176.966 177.584 0.118 0.000 1.159 169 A CA -0.166 51.944 52.037 0.122 0.000 0.799 169 A CB 0.985 19.928 19.000 -0.094 0.000 1.194 169 A HN 0.823 nan 8.150 nan 0.000 0.479 170 S N 1.433 117.266 115.700 0.220 0.000 2.503 170 S HA 0.822 5.280 4.470 -0.020 0.000 0.301 170 S C -0.321 174.357 174.600 0.129 0.000 1.087 170 S CA -0.542 57.793 58.200 0.225 0.000 1.042 170 S CB 1.576 65.046 63.200 0.450 0.000 1.043 170 S HN 0.609 nan 8.310 nan 0.000 0.489 171 S N 1.580 117.286 115.700 0.011 0.000 2.500 171 S HA 0.814 5.272 4.470 -0.020 0.000 0.301 171 S C -0.604 173.838 174.600 -0.264 0.000 1.092 171 S CA -0.685 57.450 58.200 -0.108 0.000 1.030 171 S CB 1.673 64.825 63.200 -0.081 0.000 1.031 171 S HN 0.886 nan 8.310 nan 0.000 0.483 172 S N 0.784 116.274 115.700 -0.349 0.000 2.627 172 S HA 0.529 4.987 4.470 -0.020 0.000 0.283 172 S C -0.217 174.171 174.600 -0.355 0.000 1.127 172 S CA -0.632 57.364 58.200 -0.339 0.000 0.863 172 S CB 0.533 63.387 63.200 -0.576 0.000 1.121 172 S HN 0.660 nan 8.310 nan 0.000 0.479 173 Y N 0.826 120.934 120.300 -0.320 0.000 2.571 173 Y HA -0.028 4.512 4.550 -0.017 0.000 0.294 173 Y C 1.893 177.700 175.900 -0.155 0.000 1.141 173 Y CA 0.734 58.670 58.100 -0.274 0.000 1.308 173 Y CB -0.115 38.184 38.460 -0.270 0.000 1.002 173 Y HN 0.719 nan 8.280 nan 0.000 0.551 174 D N -1.169 119.243 120.400 0.021 0.000 2.352 174 D HA -0.116 4.512 4.640 -0.020 0.000 0.232 174 D C 0.021 176.334 176.300 0.021 0.000 1.055 174 D CA 0.855 54.880 54.000 0.042 0.000 0.891 174 D CB -0.455 40.404 40.800 0.099 0.000 0.897 174 D HN 0.229 nan 8.370 nan 0.000 0.529 175 D N -1.159 119.222 120.400 -0.033 0.000 3.006 175 D HA -0.150 4.478 4.640 -0.020 0.000 0.205 175 D C -0.043 176.282 176.300 0.041 0.000 1.075 175 D CA 1.527 55.523 54.000 -0.008 0.000 1.000 175 D CB -2.103 38.721 40.800 0.039 0.000 1.097 175 D HN 0.596 nan 8.370 nan 0.000 0.426 176 T N -2.851 111.717 114.554 0.023 0.000 2.940 176 T HA 0.694 5.032 4.350 -0.020 0.000 0.288 176 T C 0.062 174.752 174.700 -0.017 0.000 1.033 176 T CA -0.781 61.321 62.100 0.004 0.000 1.033 176 T CB 2.747 71.615 68.868 -0.001 0.000 1.079 176 T HN -0.103 nan 8.240 nan 0.000 0.496 177 V N 2.298 122.105 119.914 -0.178 0.000 2.472 177 V HA 0.560 4.668 4.120 -0.020 0.000 0.290 177 V C 0.319 176.235 176.094 -0.297 0.000 1.037 177 V CA -0.901 61.262 62.300 -0.229 0.000 0.908 177 V CB 1.388 32.928 31.823 -0.471 0.000 0.985 177 V HN 0.839 nan 8.190 nan 0.000 0.454 178 R N 4.049 124.441 120.500 -0.180 0.000 2.589 178 R HA 0.646 4.974 4.340 -0.020 0.000 0.293 178 R C -1.276 174.693 176.300 -0.552 0.000 0.963 178 R CA -0.845 54.956 56.100 -0.499 0.000 0.905 178 R CB 1.928 31.761 30.300 -0.778 0.000 1.144 178 R HN 0.459 nan 8.270 nan 0.000 0.459 179 I N 2.088 122.247 120.570 -0.684 0.000 2.412 179 I HA 0.346 4.504 4.170 -0.020 0.000 0.296 179 I C -0.711 175.107 176.117 -0.499 0.000 0.987 179 I CA -0.912 60.139 61.300 -0.415 0.000 1.180 179 I CB 1.192 39.022 38.000 -0.284 0.000 1.340 179 I HN 0.538 nan 8.210 nan 0.000 0.455 180 W N 5.441 126.738 121.300 -0.006 0.000 2.819 180 W HA 0.678 5.326 4.660 -0.021 0.000 0.337 180 W C -0.055 176.584 176.519 0.200 0.000 1.077 180 W CA -0.675 56.724 57.345 0.089 0.000 1.226 180 W CB 1.891 31.389 29.460 0.064 0.000 1.419 180 W HN 0.332 nan 8.180 nan 0.000 0.502 181 K N 2.292 122.904 120.400 0.354 0.000 2.532 181 K HA 0.278 4.586 4.320 -0.020 0.000 0.265 181 K C -1.359 174.918 176.600 -0.538 0.000 0.948 181 K CA -0.652 55.585 56.287 -0.083 0.000 0.842 181 K CB 2.025 34.455 32.500 -0.118 0.000 1.392 181 K HN 0.591 nan 8.250 nan 0.000 0.436 182 D N 1.687 121.364 120.400 -1.206 0.000 2.228 182 D HA 0.185 4.814 4.640 -0.020 0.000 0.247 182 D C -1.106 174.681 176.300 -0.856 0.000 0.995 182 D CA -0.320 52.969 54.000 -1.184 0.000 0.903 182 D CB 1.122 40.815 40.800 -1.844 0.000 1.205 182 D HN 0.432 nan 8.370 nan 0.000 0.459 183 Y N 0.341 120.449 120.300 -0.320 0.000 2.464 183 Y HA 0.184 4.722 4.550 -0.020 0.000 0.326 183 Y C -0.153 175.653 175.900 -0.156 0.000 0.969 183 Y CA -0.674 57.317 58.100 -0.182 0.000 1.270 183 Y CB 1.041 39.437 38.460 -0.107 0.000 1.103 183 Y HN 0.493 nan 8.280 nan 0.000 0.491 184 D N 2.964 123.332 120.400 -0.054 0.000 2.737 184 D HA -0.254 4.374 4.640 -0.020 0.000 0.238 184 D C -0.074 176.202 176.300 -0.041 0.000 1.157 184 D CA 1.758 55.745 54.000 -0.022 0.000 0.694 184 D CB -0.896 39.919 40.800 0.025 0.000 1.021 184 D HN 0.873 nan 8.370 nan 0.000 0.420 185 D N -1.609 118.717 120.400 -0.123 0.000 2.978 185 D HA -0.246 4.382 4.640 -0.020 0.000 0.205 185 D C -0.090 176.186 176.300 -0.040 0.000 1.093 185 D CA 1.268 55.233 54.000 -0.059 0.000 1.006 185 D CB -0.813 40.046 40.800 0.099 0.000 1.116 185 D HN 0.560 nan 8.370 nan 0.000 0.419 186 D N 0.210 120.561 120.400 -0.081 0.000 2.416 186 D HA 0.135 4.763 4.640 -0.020 0.000 0.240 186 D C -0.601 175.658 176.300 -0.068 0.000 1.250 186 D CA -0.139 53.854 54.000 -0.012 0.000 0.967 186 D CB -0.175 40.639 40.800 0.023 0.000 1.059 186 D HN 0.201 nan 8.370 nan 0.000 0.512 187 W N 3.285 124.585 121.300 -0.001 0.000 2.311 187 W HA 0.270 4.918 4.660 -0.020 0.000 0.310 187 W C 0.906 177.487 176.519 0.103 0.000 1.274 187 W CA -0.467 56.891 57.345 0.021 0.000 1.215 187 W CB 0.550 29.969 29.460 -0.070 0.000 1.227 187 W HN 0.311 nan 8.180 nan 0.000 0.523 188 E N 1.667 122.099 120.200 0.386 0.000 2.449 188 E HA 0.463 4.801 4.350 -0.020 0.000 0.278 188 E C -1.495 175.319 176.600 0.356 0.000 0.992 188 E CA -1.257 55.365 56.400 0.370 0.000 0.807 188 E CB 1.370 31.183 29.700 0.188 0.000 1.350 188 E HN 0.266 nan 8.360 nan 0.000 0.462 189 C N 1.853 121.195 119.300 0.069 0.000 2.482 189 C HA 0.368 4.816 4.460 -0.020 0.000 0.378 189 C C 1.307 176.144 174.990 -0.254 0.000 1.284 189 C CA 0.102 58.808 59.018 -0.519 0.000 1.826 189 C CB -0.623 26.537 27.740 -0.967 0.000 2.473 189 C HN 0.582 nan 8.230 nan 0.000 0.562 190 V N 3.542 123.329 119.914 -0.212 0.000 3.643 190 V HA 0.601 4.709 4.120 -0.020 0.000 0.280 190 V C 0.613 176.675 176.094 -0.052 0.000 1.351 190 V CA 0.768 63.037 62.300 -0.052 0.000 1.073 190 V CB -0.866 30.999 31.823 0.070 0.000 0.863 190 V HN 1.249 nan 8.190 nan 0.000 0.436 191 A N -0.392 122.311 122.820 -0.196 0.000 2.594 191 A HA 0.766 5.074 4.320 -0.020 0.000 0.296 191 A C -1.277 176.107 177.584 -0.333 0.000 1.061 191 A CA -0.364 51.574 52.037 -0.164 0.000 0.689 191 A CB 1.935 20.930 19.000 -0.008 0.000 1.280 191 A HN 0.472 nan 8.150 nan 0.000 0.406 192 V N 2.414 122.168 119.914 -0.267 0.000 2.378 192 V HA 0.386 4.494 4.120 -0.020 0.000 0.288 192 V C -0.350 175.563 176.094 -0.303 0.000 1.016 192 V CA -0.274 61.840 62.300 -0.310 0.000 0.840 192 V CB 1.328 33.015 31.823 -0.226 0.000 0.994 192 V HN 0.706 nan 8.190 nan 0.000 0.431 193 L N 5.449 126.371 121.223 -0.502 0.000 2.302 193 L HA 0.433 4.761 4.340 -0.020 0.000 0.285 193 L C 0.005 176.601 176.870 -0.457 0.000 1.090 193 L CA -0.119 54.248 54.840 -0.788 0.000 0.866 193 L CB 0.141 41.168 42.059 -1.721 0.000 1.244 193 L HN 0.594 nan 8.230 nan 0.000 0.435 194 N N 2.468 121.122 118.700 -0.078 0.000 2.419 194 N HA 0.548 5.276 4.740 -0.020 0.000 0.277 194 N C 0.693 176.380 175.510 0.295 0.000 1.006 194 N CA 0.180 53.283 53.050 0.088 0.000 0.923 194 N CB 2.259 40.784 38.487 0.063 0.000 1.140 194 N HN 0.766 nan 8.380 nan 0.000 0.488 195 G N 0.952 109.911 108.800 0.265 0.000 3.847 195 G HA2 -0.128 3.820 3.960 -0.020 0.000 0.189 195 G HA3 -0.128 3.820 3.960 -0.020 0.000 0.189 195 G C -0.096 174.861 174.900 0.095 0.000 0.907 195 G CA -0.345 44.860 45.100 0.174 0.000 0.893 195 G HN 0.511 nan 8.290 nan 0.000 0.379 196 H N 1.165 120.353 119.070 0.197 0.000 2.852 196 H HA 0.284 4.825 4.556 -0.025 0.000 0.362 196 H C 0.580 175.941 175.328 0.054 0.000 1.122 196 H CA 0.481 56.591 56.048 0.102 0.000 1.419 196 H CB 1.328 31.151 29.762 0.101 0.000 1.401 196 H HN 0.158 nan 8.280 nan 0.000 0.609 197 E N 1.108 121.418 120.200 0.183 0.000 2.481 197 E HA 0.185 4.523 4.350 -0.020 0.000 0.198 197 E C 0.819 177.457 176.600 0.063 0.000 1.027 197 E CA -0.056 56.401 56.400 0.095 0.000 0.900 197 E CB 0.945 30.686 29.700 0.068 0.000 0.993 197 E HN 0.779 nan 8.360 nan 0.000 0.482 198 G N -0.518 108.312 108.800 0.049 0.000 2.749 198 G HA2 0.211 4.159 3.960 -0.020 0.000 0.300 198 G HA3 0.211 4.159 3.960 -0.020 0.000 0.300 198 G C -0.704 174.135 174.900 -0.102 0.000 1.352 198 G CA -0.603 44.492 45.100 -0.009 0.000 0.789 198 G HN -0.141 nan 8.290 nan 0.000 0.509 199 T N 0.554 114.993 114.554 -0.192 0.000 2.905 199 T HA 0.269 4.607 4.350 -0.020 0.000 0.299 199 T C 0.478 174.852 174.700 -0.543 0.000 1.024 199 T CA 0.261 62.061 62.100 -0.500 0.000 1.151 199 T CB 0.541 68.920 68.868 -0.815 0.000 0.987 199 T HN 0.457 nan 8.240 nan 0.000 0.535 200 V N 4.984 124.561 119.914 -0.562 0.000 2.385 200 V HA 0.156 4.264 4.120 -0.020 0.000 0.269 200 V C 0.344 176.119 176.094 -0.531 0.000 1.043 200 V CA -0.544 61.488 62.300 -0.448 0.000 0.906 200 V CB 0.938 32.603 31.823 -0.263 0.000 0.995 200 V HN 1.014 nan 8.190 nan 0.000 0.467 201 W N 2.844 123.951 121.300 -0.320 0.000 2.576 201 W HA 0.157 4.804 4.660 -0.022 0.000 0.275 201 W C 1.143 177.503 176.519 -0.264 0.000 1.241 201 W CA 0.813 58.006 57.345 -0.253 0.000 1.328 201 W CB 0.423 29.814 29.460 -0.115 0.000 1.092 201 W HN 0.736 nan 8.180 nan 0.000 0.586 202 S N -1.047 114.572 115.700 -0.136 0.000 2.595 202 S HA 0.638 5.096 4.470 -0.020 0.000 0.270 202 S C -0.612 173.815 174.600 -0.289 0.000 1.145 202 S CA -0.483 57.385 58.200 -0.552 0.000 0.825 202 S CB 1.354 64.126 63.200 -0.714 0.000 1.107 202 S HN 0.044 nan 8.310 nan 0.000 0.461 203 S N 0.369 115.916 115.700 -0.254 0.000 2.651 203 S HA 0.873 5.331 4.470 -0.020 0.000 0.279 203 S C -1.991 172.660 174.600 0.086 0.000 1.148 203 S CA -0.547 57.632 58.200 -0.035 0.000 0.837 203 S CB 2.043 65.204 63.200 -0.064 0.000 1.138 203 S HN 0.965 nan 8.310 nan 0.000 0.478 204 D N -0.645 119.824 120.400 0.114 0.000 2.803 204 D HA 0.507 5.135 4.640 -0.020 0.000 0.218 204 D C -1.615 174.829 176.300 0.241 0.000 1.245 204 D CA -0.488 53.661 54.000 0.248 0.000 0.821 204 D CB 1.322 42.340 40.800 0.363 0.000 1.626 204 D HN 0.394 nan 8.370 nan 0.000 0.487 205 F N 1.122 121.229 119.950 0.261 0.000 2.389 205 F HA 0.202 4.719 4.527 -0.017 0.000 0.337 205 F C 1.344 177.073 175.800 -0.119 0.000 1.112 205 F CA -0.332 57.772 58.000 0.173 0.000 1.192 205 F CB 0.595 39.643 39.000 0.080 0.000 1.185 205 F HN 0.175 nan 8.300 nan 0.000 0.552 206 D N 1.903 122.153 120.400 -0.251 0.000 2.443 206 D HA -0.012 4.617 4.640 -0.020 0.000 0.239 206 D C 0.479 176.421 176.300 -0.597 0.000 1.136 206 D CA 0.109 53.393 54.000 -1.194 0.000 0.879 206 D CB 0.903 41.155 40.800 -0.915 0.000 1.195 206 D HN 0.311 nan 8.370 nan 0.000 0.443 207 K N 1.746 121.718 120.400 -0.713 0.000 2.404 207 K HA 0.075 4.383 4.320 -0.020 0.000 0.194 207 K C 0.284 176.770 176.600 -0.191 0.000 1.023 207 K CA -0.002 56.004 56.287 -0.468 0.000 1.094 207 K CB -0.298 31.714 32.500 -0.813 0.000 0.841 207 K HN 0.363 nan 8.250 nan 0.000 0.523 208 T N 3.081 117.522 114.554 -0.188 0.000 2.908 208 T HA -0.005 4.333 4.350 -0.020 0.000 0.301 208 T C 0.478 175.195 174.700 0.029 0.000 1.019 208 T CA 0.116 62.189 62.100 -0.045 0.000 1.152 208 T CB 0.726 69.572 68.868 -0.037 0.000 0.966 208 T HN 0.052 nan 8.240 nan 0.000 0.540 209 E N 1.566 121.800 120.200 0.058 0.000 2.436 209 E HA 0.374 4.712 4.350 -0.020 0.000 0.262 209 E C 1.079 177.712 176.600 0.055 0.000 1.063 209 E CA 0.798 57.247 56.400 0.081 0.000 0.944 209 E CB 0.510 30.252 29.700 0.069 0.000 0.950 209 E HN 0.957 nan 8.360 nan 0.000 0.444 210 G N 0.344 109.172 108.800 0.047 0.000 2.466 210 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.218 210 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.218 210 G C -0.003 174.806 174.900 -0.151 0.000 1.237 210 G CA -0.311 44.767 45.100 -0.037 0.000 0.954 210 G HN 0.800 nan 8.290 nan 0.000 0.580 211 V N -1.017 118.764 119.914 -0.221 0.000 3.096 211 V HA 0.613 4.721 4.120 -0.020 0.000 0.306 211 V C 0.671 176.611 176.094 -0.256 0.000 1.088 211 V CA -0.311 61.727 62.300 -0.436 0.000 1.129 211 V CB 0.278 31.992 31.823 -0.182 0.000 1.014 211 V HN 1.043 nan 8.190 nan 0.000 0.486 212 F N 2.574 122.554 119.950 0.051 0.000 2.375 212 F HA 0.812 5.327 4.527 -0.021 0.000 0.333 212 F C 0.808 176.715 175.800 0.179 0.000 1.104 212 F CA -0.703 57.385 58.000 0.147 0.000 1.149 212 F CB 0.710 39.813 39.000 0.172 0.000 1.190 212 F HN 0.543 nan 8.300 nan 0.000 0.533 213 R N 1.255 122.109 120.500 0.590 0.000 2.855 213 R HA 0.838 5.166 4.340 -0.020 0.000 0.266 213 R C -1.927 174.852 176.300 0.799 0.000 1.034 213 R CA -1.322 55.181 56.100 0.673 0.000 0.944 213 R CB 2.796 33.413 30.300 0.528 0.000 1.219 213 R HN 0.648 nan 8.270 nan 0.000 0.474 214 L N 0.648 122.393 121.223 0.870 0.000 2.472 214 L HA 0.572 4.900 4.340 -0.020 0.000 0.260 214 L C -1.238 176.021 176.870 0.648 0.000 0.963 214 L CA -0.425 54.741 54.840 0.543 0.000 0.829 214 L CB 1.866 43.959 42.059 0.055 0.000 1.348 214 L HN 0.957 nan 8.230 nan 0.000 0.408 215 C N 1.427 121.022 119.300 0.492 0.000 2.454 215 C HA 1.026 5.474 4.460 -0.020 0.000 0.336 215 C C 0.019 175.122 174.990 0.189 0.000 1.189 215 C CA -0.184 58.958 59.018 0.206 0.000 1.877 215 C CB 0.724 28.352 27.740 -0.187 0.000 2.348 215 C HN 0.985 nan 8.230 nan 0.000 0.508 216 S N 1.089 116.914 115.700 0.208 0.000 2.546 216 S HA 0.882 5.340 4.470 -0.020 0.000 0.274 216 S C -0.585 174.095 174.600 0.134 0.000 1.121 216 S CA -0.047 58.280 58.200 0.211 0.000 0.887 216 S CB 1.367 64.825 63.200 0.429 0.000 1.094 216 S HN 1.896 nan 8.310 nan 0.000 0.474 217 G N 0.038 108.825 108.800 -0.021 0.000 2.566 217 G HA2 0.662 4.610 3.960 -0.020 0.000 0.311 217 G HA3 0.662 4.610 3.960 -0.020 0.000 0.311 217 G C -1.000 173.788 174.900 -0.187 0.000 1.322 217 G CA -0.644 44.399 45.100 -0.095 0.000 0.969 217 G HN 0.961 nan 8.290 nan 0.000 0.490 218 S N 0.259 115.817 115.700 -0.238 0.000 2.632 218 S HA 0.391 4.849 4.470 -0.020 0.000 0.289 218 S C 0.408 174.994 174.600 -0.023 0.000 1.115 218 S CA -0.514 57.536 58.200 -0.250 0.000 0.889 218 S CB 1.876 64.648 63.200 -0.713 0.000 1.116 218 S HN 0.378 nan 8.310 nan 0.000 0.486 219 D N 1.470 121.924 120.400 0.089 0.000 2.228 219 D HA -0.114 4.514 4.640 -0.020 0.000 0.203 219 D C 1.134 177.445 176.300 0.018 0.000 0.988 219 D CA 1.640 55.701 54.000 0.101 0.000 0.864 219 D CB -0.195 40.688 40.800 0.139 0.000 0.928 219 D HN 0.766 nan 8.370 nan 0.000 0.469 220 D N -0.656 119.748 120.400 0.007 0.000 2.378 220 D HA -0.073 4.555 4.640 -0.020 0.000 0.227 220 D C 0.684 176.998 176.300 0.023 0.000 1.012 220 D CA 1.055 55.074 54.000 0.032 0.000 0.905 220 D CB -0.412 40.437 40.800 0.082 0.000 0.895 220 D HN 0.082 nan 8.370 nan 0.000 0.532 221 S N -2.646 113.050 115.700 -0.006 0.000 3.315 221 S HA -0.219 4.239 4.470 -0.020 0.000 0.283 221 S C 0.266 174.883 174.600 0.028 0.000 1.279 221 S CA 1.037 59.237 58.200 0.000 0.000 0.984 221 S CB -3.027 60.180 63.200 0.012 0.000 1.184 221 S HN 0.907 nan 8.310 nan 0.000 0.653 222 T N -1.429 113.147 114.554 0.036 0.000 2.924 222 T HA 0.792 5.130 4.350 -0.020 0.000 0.291 222 T C -0.350 174.376 174.700 0.043 0.000 1.045 222 T CA -0.368 61.757 62.100 0.041 0.000 1.015 222 T CB 2.049 70.948 68.868 0.052 0.000 1.103 222 T HN 0.878 nan 8.240 nan 0.000 0.496 223 V N 2.087 121.968 119.914 -0.056 0.000 2.409 223 V HA 0.519 4.627 4.120 -0.020 0.000 0.291 223 V C 0.216 176.175 176.094 -0.224 0.000 1.020 223 V CA -0.895 61.324 62.300 -0.134 0.000 0.848 223 V CB 1.204 32.826 31.823 -0.335 0.000 0.990 223 V HN 0.819 nan 8.190 nan 0.000 0.430 224 R N 2.834 123.241 120.500 -0.155 0.000 2.540 224 R HA 0.771 5.099 4.340 -0.020 0.000 0.287 224 R C -1.193 174.844 176.300 -0.438 0.000 0.980 224 R CA -0.688 55.139 56.100 -0.455 0.000 0.966 224 R CB 2.224 32.022 30.300 -0.838 0.000 1.106 224 R HN 0.499 nan 8.270 nan 0.000 0.480 225 V N 2.632 122.265 119.914 -0.470 0.000 2.448 225 V HA 0.344 4.452 4.120 -0.020 0.000 0.295 225 V C -0.991 175.057 176.094 -0.076 0.000 1.025 225 V CA -0.740 61.463 62.300 -0.162 0.000 0.859 225 V CB 1.144 32.901 31.823 -0.110 0.000 0.988 225 V HN 0.656 nan 8.190 nan 0.000 0.431 226 W N 3.469 124.974 121.300 0.343 0.000 2.627 226 W HA 0.710 5.360 4.660 -0.017 0.000 0.339 226 W C 0.032 177.000 176.519 0.749 0.000 1.058 226 W CA -0.702 56.983 57.345 0.567 0.000 1.223 226 W CB 1.457 31.256 29.460 0.565 0.000 1.389 226 W HN 0.345 nan 8.180 nan 0.000 0.541 227 K N 2.506 123.298 120.400 0.653 0.000 2.397 227 K HA 0.279 4.587 4.320 -0.020 0.000 0.253 227 K C -1.423 174.743 176.600 -0.724 0.000 0.932 227 K CA -0.927 55.392 56.287 0.054 0.000 0.795 227 K CB 1.386 33.944 32.500 0.096 0.000 1.159 227 K HN 0.514 nan 8.250 nan 0.000 0.424 228 Y N 4.685 124.223 120.300 -1.270 0.000 2.425 228 Y HA 0.097 4.635 4.550 -0.021 0.000 0.331 228 Y C 0.125 175.763 175.900 -0.437 0.000 1.157 228 Y CA 0.289 57.703 58.100 -1.143 0.000 1.372 228 Y CB 0.761 38.670 38.460 -0.919 0.000 1.253 228 Y HN 0.607 nan 8.280 nan 0.000 0.536 229 M N 5.694 124.839 119.600 -0.759 0.000 2.504 229 M HA 0.310 4.778 4.480 -0.020 0.000 0.370 229 M C 0.361 176.269 176.300 -0.652 0.000 1.110 229 M CA 0.556 55.536 55.300 -0.534 0.000 0.938 229 M CB -0.303 32.159 32.600 -0.230 0.000 1.460 229 M HN 0.924 nan 8.290 nan 0.000 0.535 230 G N 1.219 109.222 108.800 -1.329 0.000 2.612 230 G HA2 -0.107 3.841 3.960 -0.020 0.000 0.686 230 G HA3 -0.107 3.841 3.960 -0.020 0.000 0.686 230 G C -1.377 173.354 174.900 -0.282 0.000 1.274 230 G CA -1.071 43.543 45.100 -0.811 0.000 0.849 230 G HN 0.256 nan 8.290 nan 0.000 0.595 231 D N 0.829 121.247 120.400 0.030 0.000 2.304 231 D HA 0.489 5.117 4.640 -0.020 0.000 0.247 231 D C 0.787 177.118 176.300 0.052 0.000 1.089 231 D CA 0.384 54.466 54.000 0.136 0.000 0.910 231 D CB 1.117 42.026 40.800 0.182 0.000 1.199 231 D HN 0.673 nan 8.370 nan 0.000 0.426 232 D N -0.460 119.977 120.400 0.061 0.000 2.478 232 D HA 0.243 4.871 4.640 -0.020 0.000 0.269 232 D C 1.038 177.352 176.300 0.024 0.000 1.232 232 D CA -0.359 53.659 54.000 0.030 0.000 1.059 232 D CB -0.145 40.674 40.800 0.031 0.000 1.104 232 D HN 0.327 nan 8.370 nan 0.000 0.566 233 E N -1.388 118.818 120.200 0.010 0.000 2.265 233 E HA -0.029 4.309 4.350 -0.020 0.000 0.196 233 E C 1.622 178.218 176.600 -0.007 0.000 0.996 233 E CA 2.004 58.404 56.400 0.000 0.000 0.832 233 E CB -1.481 28.216 29.700 -0.004 0.000 0.756 233 E HN 0.742 nan 8.360 nan 0.000 0.491 234 D N -0.586 119.812 120.400 -0.003 0.000 2.340 234 D HA 0.260 4.888 4.640 -0.020 0.000 0.217 234 D C 0.880 177.167 176.300 -0.021 0.000 1.081 234 D CA 0.592 54.583 54.000 -0.016 0.000 0.842 234 D CB -0.240 40.553 40.800 -0.011 0.000 0.934 234 D HN 0.206 nan 8.370 nan 0.000 0.511 235 D N -0.675 119.728 120.400 0.005 0.000 3.099 235 D HA -0.132 4.496 4.640 -0.020 0.000 0.213 235 D C 0.162 176.520 176.300 0.096 0.000 1.121 235 D CA 0.580 54.596 54.000 0.028 0.000 0.951 235 D CB -1.103 39.637 40.800 -0.100 0.000 1.102 235 D HN 0.537 nan 8.370 nan 0.000 0.423 236 Q N -0.017 119.834 119.800 0.085 0.000 2.256 236 Q HA 0.412 4.740 4.340 -0.020 0.000 0.232 236 Q C 0.378 176.482 176.000 0.173 0.000 0.965 236 Q CA -0.104 55.763 55.803 0.108 0.000 0.908 236 Q CB 0.825 29.599 28.738 0.061 0.000 1.209 236 Q HN 0.359 nan 8.270 nan 0.000 0.489 237 Q N 0.884 120.821 119.800 0.229 0.000 2.293 237 Q HA 0.283 4.612 4.340 -0.020 0.000 0.261 237 Q C -0.792 175.397 176.000 0.316 0.000 0.960 237 Q CA -0.346 55.687 55.803 0.383 0.000 0.882 237 Q CB 1.528 30.616 28.738 0.585 0.000 1.275 237 Q HN 0.348 nan 8.270 nan 0.000 0.445 238 E N 2.015 122.348 120.200 0.222 0.000 2.200 238 E HA 0.251 4.589 4.350 -0.020 0.000 0.283 238 E C -1.140 175.606 176.600 0.243 0.000 1.015 238 E CA -0.241 56.257 56.400 0.162 0.000 0.819 238 E CB 1.456 31.172 29.700 0.027 0.000 1.081 238 E HN 0.381 nan 8.360 nan 0.000 0.397 239 W N 3.679 125.057 121.300 0.129 0.000 3.022 239 W HA 0.396 5.043 4.660 -0.021 0.000 0.335 239 W C -1.285 175.370 176.519 0.227 0.000 1.133 239 W CA -0.670 56.799 57.345 0.208 0.000 1.219 239 W CB 1.832 31.418 29.460 0.210 0.000 1.409 239 W HN 0.346 nan 8.180 nan 0.000 0.507 240 V N 1.823 122.073 119.914 0.559 0.000 3.040 240 V HA 0.569 4.677 4.120 -0.020 0.000 0.312 240 V C -0.678 175.725 176.094 0.515 0.000 1.115 240 V CA -1.208 61.363 62.300 0.453 0.000 0.998 240 V CB 1.071 33.017 31.823 0.204 0.000 1.042 240 V HN 0.618 nan 8.190 nan 0.000 0.433 241 C N 3.802 123.215 119.300 0.188 0.000 2.442 241 C HA 0.450 4.898 4.460 -0.020 0.000 0.362 241 C C 1.548 176.456 174.990 -0.137 0.000 1.242 241 C CA 0.588 59.408 59.018 -0.329 0.000 1.741 241 C CB -0.796 26.412 27.740 -0.886 0.000 2.378 241 C HN 1.219 nan 8.230 nan 0.000 0.549 242 E N 4.972 125.144 120.200 -0.047 0.000 2.318 242 E HA 0.380 4.718 4.350 -0.020 0.000 0.193 242 E C 0.422 177.017 176.600 -0.009 0.000 0.998 242 E CA 0.585 56.996 56.400 0.018 0.000 0.859 242 E CB 0.298 30.064 29.700 0.111 0.000 0.812 242 E HN 0.759 nan 8.360 nan 0.000 0.492 243 A N 0.639 123.404 122.820 -0.091 0.000 2.604 243 A HA 0.590 4.898 4.320 -0.020 0.000 0.295 243 A C -1.446 176.004 177.584 -0.223 0.000 1.067 243 A CA -0.818 51.173 52.037 -0.076 0.000 0.683 243 A CB 1.185 20.234 19.000 0.082 0.000 1.281 243 A HN 0.190 nan 8.150 nan 0.000 0.407 244 I N 2.262 122.721 120.570 -0.185 0.000 2.378 244 I HA 0.314 4.472 4.170 -0.020 0.000 0.291 244 I C -0.157 175.836 176.117 -0.207 0.000 0.992 244 I CA -0.535 60.628 61.300 -0.230 0.000 1.154 244 I CB 1.514 39.408 38.000 -0.176 0.000 1.315 244 I HN 0.565 nan 8.210 nan 0.000 0.448 245 L N 6.895 127.915 121.223 -0.338 0.000 2.473 245 L HA 0.234 4.562 4.340 -0.020 0.000 0.268 245 L C -1.964 174.833 176.870 -0.122 0.000 1.215 245 L CA -1.584 53.039 54.840 -0.360 0.000 0.823 245 L CB -0.359 41.186 42.059 -0.857 0.000 1.099 245 L HN 0.288 nan 8.230 nan 0.000 0.483 246 P HA -0.048 nan 4.420 nan 0.000 0.267 246 P C -0.888 176.464 177.300 0.086 0.000 1.201 246 P CA -0.195 62.957 63.100 0.087 0.000 0.775 246 P CB 0.285 32.080 31.700 0.158 0.000 0.854 247 D N 0.754 121.180 120.400 0.043 0.000 2.493 247 D HA 0.039 4.667 4.640 -0.020 0.000 0.240 247 D C 0.407 176.709 176.300 0.003 0.000 1.142 247 D CA 0.423 54.435 54.000 0.020 0.000 0.872 247 D CB 0.379 41.180 40.800 0.002 0.000 1.173 247 D HN -0.039 nan 8.370 nan 0.000 0.467 248 V N 3.180 123.072 119.914 -0.037 0.000 3.261 248 V HA 0.074 4.182 4.120 -0.020 0.000 0.212 248 V C 0.176 176.093 176.094 -0.294 0.000 1.381 248 V CA 0.024 62.200 62.300 -0.207 0.000 1.322 248 V CB 0.016 31.644 31.823 -0.325 0.000 1.188 248 V HN 0.643 nan 8.190 nan 0.000 0.520 249 H N 1.427 120.482 119.070 -0.025 0.000 2.481 249 H HA 0.383 4.926 4.556 -0.021 0.000 0.339 249 H C 0.068 175.357 175.328 -0.066 0.000 1.131 249 H CA -0.118 55.892 56.048 -0.063 0.000 1.301 249 H CB 1.540 31.249 29.762 -0.088 0.000 1.476 249 H HN 0.067 nan 8.280 nan 0.000 0.529 250 K N 2.212 122.637 120.400 0.043 0.000 2.576 250 K HA 0.039 4.347 4.320 -0.020 0.000 0.209 250 K C 0.005 176.587 176.600 -0.029 0.000 1.049 250 K CA -0.154 56.130 56.287 -0.004 0.000 1.140 250 K CB 0.353 32.842 32.500 -0.019 0.000 0.871 250 K HN 0.360 nan 8.250 nan 0.000 0.479 251 R N 1.348 121.814 120.500 -0.057 0.000 2.429 251 R HA 0.077 4.405 4.340 -0.020 0.000 0.189 251 R C -1.394 174.810 176.300 -0.160 0.000 1.106 251 R CA -0.135 55.926 56.100 -0.065 0.000 1.138 251 R CB -0.820 29.478 30.300 -0.004 0.000 1.323 251 R HN 0.131 nan 8.270 nan 0.000 0.756 252 Q N 0.065 119.687 119.800 -0.298 0.000 2.311 252 Q HA 0.260 4.588 4.340 -0.020 0.000 0.272 252 Q C -0.098 175.503 176.000 -0.664 0.000 1.012 252 Q CA 0.239 55.759 55.803 -0.472 0.000 0.891 252 Q CB 1.429 29.656 28.738 -0.851 0.000 1.201 252 Q HN 0.023 nan 8.270 nan 0.000 0.391 253 V N 4.788 124.418 119.914 -0.473 0.000 2.304 253 V HA 0.070 4.178 4.120 -0.020 0.000 0.269 253 V C -0.325 175.539 176.094 -0.383 0.000 1.036 253 V CA -0.329 61.661 62.300 -0.517 0.000 0.840 253 V CB 0.051 31.676 31.823 -0.330 0.000 1.036 253 V HN 0.810 nan 8.190 nan 0.000 0.466 254 Y N 2.165 122.183 120.300 -0.470 0.000 2.490 254 Y HA 0.227 4.775 4.550 -0.003 0.000 0.285 254 Y C 1.251 176.989 175.900 -0.270 0.000 1.117 254 Y CA 0.045 57.814 58.100 -0.552 0.000 1.262 254 Y CB 0.224 38.305 38.460 -0.632 0.000 1.043 254 Y HN 0.554 nan 8.280 nan 0.000 0.553 255 N N -0.357 118.297 118.700 -0.078 0.000 2.367 255 N HA 0.457 5.185 4.740 -0.020 0.000 0.278 255 N C -1.908 173.569 175.510 -0.054 0.000 1.117 255 N CA -0.274 52.738 53.050 -0.062 0.000 0.867 255 N CB 2.654 41.104 38.487 -0.061 0.000 1.649 255 N HN -0.181 nan 8.380 nan 0.000 0.479 256 V N -0.761 119.138 119.914 -0.024 0.000 3.040 256 V HA 1.036 5.144 4.120 -0.020 0.000 0.312 256 V C -0.872 175.295 176.094 0.122 0.000 1.115 256 V CA -0.751 61.567 62.300 0.031 0.000 0.998 256 V CB 1.420 33.243 31.823 -0.001 0.000 1.042 256 V HN 0.788 nan 8.190 nan 0.000 0.433 257 A N 2.638 125.584 122.820 0.210 0.000 2.459 257 A HA 0.704 5.012 4.320 -0.020 0.000 0.296 257 A C -1.795 176.179 177.584 0.650 0.000 1.039 257 A CA -0.309 51.967 52.037 0.398 0.000 0.698 257 A CB 1.684 20.880 19.000 0.326 0.000 1.261 257 A HN 1.273 nan 8.150 nan 0.000 0.405 258 W N 3.517 125.056 121.300 0.397 0.000 2.318 258 W HA 0.591 5.245 4.660 -0.010 0.000 0.315 258 W C 0.271 176.842 176.519 0.086 0.000 1.033 258 W CA -0.807 56.700 57.345 0.271 0.000 1.275 258 W CB 1.315 30.873 29.460 0.163 0.000 1.250 258 W HN 1.015 nan 8.180 nan 0.000 0.421 259 G N 2.834 111.716 108.800 0.136 0.000 2.537 259 G HA2 0.214 4.162 3.960 -0.020 0.000 0.273 259 G HA3 0.214 4.162 3.960 -0.020 0.000 0.273 259 G C 0.163 174.932 174.900 -0.218 0.000 1.189 259 G CA -0.496 44.376 45.100 -0.380 0.000 0.881 259 G HN 0.452 nan 8.290 nan 0.000 0.535 260 F N 0.311 120.213 119.950 -0.080 0.000 2.451 260 F HA -0.078 4.438 4.527 -0.019 0.000 0.299 260 F C 2.463 178.217 175.800 -0.077 0.000 1.101 260 F CA 1.014 58.987 58.000 -0.045 0.000 1.436 260 F CB 0.051 39.055 39.000 0.008 0.000 1.074 260 F HN 0.475 nan 8.300 nan 0.000 0.553 261 N N 0.152 118.836 118.700 -0.028 0.000 2.521 261 N HA 0.060 4.788 4.740 -0.020 0.000 0.188 261 N C 1.597 177.073 175.510 -0.056 0.000 1.146 261 N CA 0.963 53.961 53.050 -0.086 0.000 0.893 261 N CB -0.340 38.017 38.487 -0.217 0.000 0.975 261 N HN 0.291 nan 8.380 nan 0.000 0.451 262 G N -0.688 108.133 108.800 0.034 0.000 2.199 262 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.254 262 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.254 262 G C -0.298 174.868 174.900 0.444 0.000 0.982 262 G CA 0.311 45.561 45.100 0.251 0.000 0.632 262 G HN 0.346 nan 8.290 nan 0.000 0.529 263 L N 0.925 122.231 121.223 0.138 0.000 2.334 263 L HA 0.641 4.969 4.340 -0.020 0.000 0.277 263 L C 0.745 177.790 176.870 0.292 0.000 1.075 263 L CA -0.958 53.976 54.840 0.158 0.000 0.804 263 L CB 1.414 43.431 42.059 -0.070 0.000 1.174 263 L HN 0.039 nan 8.230 nan 0.000 0.438 264 I N 1.974 122.698 120.570 0.257 0.000 2.385 264 I HA 0.487 4.645 4.170 -0.020 0.000 0.294 264 I C 0.181 176.614 176.117 0.526 0.000 0.988 264 I CA -0.278 61.123 61.300 0.168 0.000 1.265 264 I CB 1.819 39.550 38.000 -0.448 0.000 1.388 264 I HN 0.637 nan 8.210 nan 0.000 0.480 265 A N 4.665 127.768 122.820 0.471 0.000 2.337 265 A HA 0.802 5.110 4.320 -0.020 0.000 0.329 265 A C -0.394 177.288 177.584 0.163 0.000 1.146 265 A CA -0.442 51.710 52.037 0.191 0.000 0.800 265 A CB 1.282 20.137 19.000 -0.242 0.000 1.220 265 A HN 0.709 nan 8.150 nan 0.000 0.472 266 S N 0.356 116.170 115.700 0.190 0.000 2.570 266 S HA 0.829 5.288 4.470 -0.020 0.000 0.286 266 S C -0.497 174.162 174.600 0.099 0.000 1.099 266 S CA -0.144 58.156 58.200 0.166 0.000 0.913 266 S CB 1.253 64.654 63.200 0.334 0.000 1.085 266 S HN 2.058 nan 8.310 nan 0.000 0.480 267 V N -1.192 118.677 119.914 -0.075 0.000 2.925 267 V HA 1.041 5.149 4.120 -0.020 0.000 0.311 267 V C 0.049 175.903 176.094 -0.399 0.000 1.104 267 V CA -0.176 62.049 62.300 -0.125 0.000 0.954 267 V CB 1.245 33.014 31.823 -0.091 0.000 1.022 267 V HN 1.377 nan 8.190 nan 0.000 0.427 268 G N 0.572 109.158 108.800 -0.356 0.000 2.733 268 G HA2 0.685 4.633 3.960 -0.020 0.000 0.288 268 G HA3 0.685 4.633 3.960 -0.020 0.000 0.288 268 G C 0.618 175.312 174.900 -0.343 0.000 1.373 268 G CA -0.274 44.508 45.100 -0.529 0.000 0.895 268 G HN 1.513 nan 8.290 nan 0.000 0.479 269 A N -0.118 122.348 122.820 -0.591 0.000 2.024 269 A HA -0.059 4.249 4.320 -0.020 0.000 0.220 269 A C 1.812 179.313 177.584 -0.139 0.000 1.164 269 A CA 2.358 54.190 52.037 -0.342 0.000 0.643 269 A CB -0.397 18.324 19.000 -0.465 0.000 0.806 269 A HN 0.681 nan 8.150 nan 0.000 0.451 270 D N -1.928 118.402 120.400 -0.117 0.000 2.349 270 D HA 0.210 4.838 4.640 -0.020 0.000 0.224 270 D C 1.188 177.484 176.300 -0.008 0.000 1.029 270 D CA 0.964 54.940 54.000 -0.039 0.000 0.879 270 D CB -0.736 40.060 40.800 -0.008 0.000 0.906 270 D HN 0.852 nan 8.370 nan 0.000 0.528 271 G N -0.434 108.368 108.800 0.002 0.000 2.143 271 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.249 271 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.249 271 G C 0.048 174.961 174.900 0.022 0.000 0.981 271 G CA 0.240 45.359 45.100 0.033 0.000 0.665 271 G HN 0.391 nan 8.290 nan 0.000 0.528 272 V N 0.872 120.806 119.914 0.033 0.000 2.481 272 V HA 0.717 4.825 4.120 -0.020 0.000 0.286 272 V C 0.302 176.405 176.094 0.015 0.000 1.042 272 V CA -0.706 61.581 62.300 -0.023 0.000 0.928 272 V CB 1.734 33.486 31.823 -0.119 0.000 0.986 272 V HN 0.493 nan 8.190 nan 0.000 0.462 273 L N 5.070 126.210 121.223 -0.139 0.000 2.305 273 L HA 0.888 5.216 4.340 -0.020 0.000 0.284 273 L C -0.013 176.716 176.870 -0.235 0.000 1.013 273 L CA -0.084 54.643 54.840 -0.189 0.000 0.819 273 L CB 0.931 42.754 42.059 -0.394 0.000 1.227 273 L HN 0.757 nan 8.230 nan 0.000 0.417 274 A N 4.649 127.348 122.820 -0.202 0.000 2.380 274 A HA 0.893 5.201 4.320 -0.020 0.000 0.315 274 A C -1.364 175.997 177.584 -0.371 0.000 1.101 274 A CA -0.589 51.233 52.037 -0.358 0.000 0.771 274 A CB 1.810 20.495 19.000 -0.525 0.000 1.287 274 A HN 0.525 nan 8.150 nan 0.000 0.436 275 V N 1.351 121.041 119.914 -0.372 0.000 2.604 275 V HA 0.552 4.660 4.120 -0.020 0.000 0.305 275 V C -1.356 174.614 176.094 -0.207 0.000 1.043 275 V CA -0.412 61.830 62.300 -0.098 0.000 0.888 275 V CB 1.318 33.298 31.823 0.262 0.000 0.995 275 V HN 0.800 nan 8.190 nan 0.000 0.429 276 Y N 1.487 121.936 120.300 0.248 0.000 2.462 276 Y HA 0.697 5.226 4.550 -0.035 0.000 0.346 276 Y C 0.020 176.159 175.900 0.399 0.000 0.976 276 Y CA -0.732 57.543 58.100 0.292 0.000 1.044 276 Y CB 1.961 40.506 38.460 0.141 0.000 1.230 276 Y HN 0.637 nan 8.280 nan 0.000 0.455 277 E N 1.822 122.360 120.200 0.563 0.000 2.266 277 E HA 0.259 4.597 4.350 -0.020 0.000 0.268 277 E C -1.619 175.010 176.600 0.047 0.000 0.879 277 E CA -0.802 55.760 56.400 0.269 0.000 0.762 277 E CB 1.822 31.567 29.700 0.075 0.000 1.199 277 E HN 0.782 nan 8.360 nan 0.000 0.422 278 E N 3.393 123.313 120.200 -0.468 0.000 2.109 278 E HA 0.386 4.724 4.350 -0.020 0.000 0.278 278 E C -1.481 174.888 176.600 -0.385 0.000 0.954 278 E CA -0.667 55.196 56.400 -0.894 0.000 0.779 278 E CB 1.346 30.100 29.700 -1.577 0.000 1.093 278 E HN 0.230 nan 8.360 nan 0.000 0.401 279 V N 4.293 124.055 119.914 -0.254 0.000 2.686 279 V HA 0.166 4.274 4.120 -0.020 0.000 0.306 279 V C -0.511 175.519 176.094 -0.108 0.000 1.065 279 V CA -0.907 61.318 62.300 -0.125 0.000 0.894 279 V CB 1.862 33.661 31.823 -0.041 0.000 1.004 279 V HN 0.835 nan 8.190 nan 0.000 0.424 280 D N 3.404 123.755 120.400 -0.082 0.000 2.772 280 D HA -0.175 4.453 4.640 -0.020 0.000 0.233 280 D C 1.291 177.549 176.300 -0.070 0.000 1.143 280 D CA 1.936 55.902 54.000 -0.057 0.000 0.700 280 D CB -1.180 39.601 40.800 -0.032 0.000 1.076 280 D HN 1.636 nan 8.370 nan 0.000 0.430 281 G N -0.477 108.256 108.800 -0.111 0.000 2.153 281 G HA2 -0.325 3.623 3.960 -0.020 0.000 0.252 281 G HA3 -0.325 3.623 3.960 -0.020 0.000 0.252 281 G C 0.000 174.827 174.900 -0.122 0.000 0.994 281 G CA 0.703 45.737 45.100 -0.109 0.000 0.698 281 G HN 0.521 nan 8.290 nan 0.000 0.521 282 E N -1.614 118.483 120.200 -0.171 0.000 2.340 282 E HA 0.497 4.835 4.350 -0.020 0.000 0.273 282 E C -0.836 175.665 176.600 -0.164 0.000 0.891 282 E CA -1.029 55.314 56.400 -0.096 0.000 0.757 282 E CB 1.354 31.051 29.700 -0.006 0.000 1.231 282 E HN 0.237 nan 8.360 nan 0.000 0.439 283 W N 1.917 123.236 121.300 0.032 0.000 2.376 283 W HA 0.393 5.043 4.660 -0.017 0.000 0.322 283 W C 0.251 176.823 176.519 0.088 0.000 1.160 283 W CA -0.313 57.063 57.345 0.052 0.000 1.218 283 W CB 0.996 30.452 29.460 -0.008 0.000 1.205 283 W HN 0.087 nan 8.180 nan 0.000 0.559 284 K N 1.366 121.999 120.400 0.387 0.000 2.435 284 K HA 0.470 4.778 4.320 -0.020 0.000 0.251 284 K C -1.130 175.690 176.600 0.366 0.000 0.954 284 K CA -1.221 55.245 56.287 0.299 0.000 0.820 284 K CB 2.429 35.049 32.500 0.200 0.000 1.292 284 K HN 0.080 nan 8.250 nan 0.000 0.436 285 V N 3.754 123.817 119.914 0.249 0.000 2.450 285 V HA -0.067 4.041 4.120 -0.020 0.000 0.281 285 V C 0.925 177.099 176.094 0.133 0.000 1.019 285 V CA 0.519 62.880 62.300 0.101 0.000 1.062 285 V CB -0.315 31.492 31.823 -0.027 0.000 0.979 285 V HN 0.716 nan 8.190 nan 0.000 0.477 286 F N 4.440 124.392 119.950 0.004 0.000 2.187 286 F HA 0.420 4.933 4.527 -0.023 0.000 0.295 286 F C 1.082 176.875 175.800 -0.011 0.000 1.091 286 F CA 0.911 58.932 58.000 0.034 0.000 1.308 286 F CB 0.278 39.336 39.000 0.097 0.000 1.030 286 F HN 0.556 nan 8.300 nan 0.000 0.487 287 A N -0.101 122.717 122.820 -0.004 0.000 2.612 287 A HA 0.626 4.934 4.320 -0.020 0.000 0.293 287 A C -1.356 176.141 177.584 -0.145 0.000 1.075 287 A CA -0.654 51.319 52.037 -0.107 0.000 0.680 287 A CB 1.299 20.265 19.000 -0.057 0.000 1.279 287 A HN 0.217 nan 8.150 nan 0.000 0.411 288 K N 0.244 120.546 120.400 -0.163 0.000 2.556 288 K HA 0.836 5.145 4.320 -0.020 0.000 0.274 288 K C -1.076 175.410 176.600 -0.191 0.000 0.966 288 K CA -0.905 55.260 56.287 -0.204 0.000 0.865 288 K CB 2.249 34.615 32.500 -0.224 0.000 1.444 288 K HN 0.811 nan 8.250 nan 0.000 0.433 289 R N 0.966 121.329 120.500 -0.230 0.000 2.548 289 R HA 0.585 4.913 4.340 -0.020 0.000 0.280 289 R C -1.569 174.618 176.300 -0.188 0.000 1.061 289 R CA -0.400 55.570 56.100 -0.217 0.000 0.915 289 R CB 2.317 32.427 30.300 -0.318 0.000 1.210 289 R HN 0.898 nan 8.270 nan 0.000 0.442 290 A N 3.148 125.896 122.820 -0.119 0.000 2.269 290 A HA 0.525 4.833 4.320 -0.020 0.000 0.319 290 A C 0.254 177.816 177.584 -0.036 0.000 1.110 290 A CA -0.625 51.365 52.037 -0.078 0.000 0.847 290 A CB 0.368 19.332 19.000 -0.060 0.000 1.161 290 A HN 0.966 nan 8.150 nan 0.000 0.497 291 L N -0.356 120.867 121.223 -0.001 0.000 3.739 291 L HA -0.274 4.054 4.340 -0.020 0.000 0.442 291 L C 1.148 178.079 176.870 0.103 0.000 1.241 291 L CA -0.062 54.807 54.840 0.049 0.000 0.819 291 L CB -2.495 39.587 42.059 0.038 0.000 1.679 291 L HN 0.801 nan 8.230 nan 0.000 0.889 292 C N -1.211 118.157 119.300 0.113 0.000 2.446 292 C HA -0.076 4.372 4.460 -0.020 0.000 0.279 292 C C 1.831 177.021 174.990 0.333 0.000 1.366 292 C CA 0.753 59.903 59.018 0.221 0.000 1.763 292 C CB -0.745 27.013 27.740 0.030 0.000 1.929 292 C HN 0.593 nan 8.230 nan 0.000 0.509 293 H N -0.532 118.653 119.070 0.192 0.000 2.502 293 H HA 0.288 4.831 4.556 -0.021 0.000 0.268 293 H C 1.385 176.854 175.328 0.235 0.000 1.177 293 H CA 0.507 56.672 56.048 0.196 0.000 0.961 293 H CB -0.056 29.806 29.762 0.166 0.000 1.737 293 H HN 0.541 nan 8.280 nan 0.000 0.569 294 G N 0.788 109.719 108.800 0.219 0.000 2.622 294 G HA2 -0.404 3.544 3.960 -0.020 0.000 0.307 294 G HA3 -0.404 3.544 3.960 -0.020 0.000 0.307 294 G C 0.983 175.950 174.900 0.111 0.000 1.226 294 G CA 0.498 45.698 45.100 0.167 0.000 0.997 294 G HN 0.353 nan 8.290 nan 0.000 0.551 295 V N 1.148 121.068 119.914 0.009 0.000 3.573 295 V HA 0.402 4.510 4.120 -0.020 0.000 0.270 295 V C 0.568 176.517 176.094 -0.241 0.000 1.221 295 V CA 0.675 62.874 62.300 -0.168 0.000 1.163 295 V CB -0.881 30.766 31.823 -0.293 0.000 0.847 295 V HN 0.419 nan 8.190 nan 0.000 0.468 296 Y N 1.123 121.454 120.300 0.052 0.000 2.310 296 Y HA 0.427 4.966 4.550 -0.019 0.000 0.326 296 Y C 0.877 176.783 175.900 0.011 0.000 1.151 296 Y CA -0.760 57.360 58.100 0.034 0.000 1.195 296 Y CB 0.556 39.048 38.460 0.054 0.000 1.210 296 Y HN 0.208 nan 8.280 nan 0.000 0.483 297 E N 2.805 123.084 120.200 0.132 0.000 2.413 297 E HA 0.160 4.498 4.350 -0.020 0.000 0.263 297 E C -0.853 175.737 176.600 -0.017 0.000 1.015 297 E CA 0.110 56.548 56.400 0.063 0.000 0.916 297 E CB 0.652 30.415 29.700 0.104 0.000 0.947 297 E HN 0.435 nan 8.360 nan 0.000 0.440 298 I N 2.793 123.330 120.570 -0.055 0.000 2.377 298 I HA 0.137 4.295 4.170 -0.020 0.000 0.293 298 I C 0.795 176.843 176.117 -0.115 0.000 0.987 298 I CA -0.502 60.678 61.300 -0.202 0.000 1.185 298 I CB 1.208 39.091 38.000 -0.195 0.000 1.341 298 I HN 0.454 nan 8.210 nan 0.000 0.455 299 N N 3.690 122.253 118.700 -0.229 0.000 2.348 299 N HA 0.148 4.876 4.740 -0.020 0.000 0.183 299 N C -0.286 175.091 175.510 -0.221 0.000 1.094 299 N CA 0.572 53.473 53.050 -0.248 0.000 0.885 299 N CB 2.020 40.315 38.487 -0.322 0.000 1.065 299 N HN 0.371 nan 8.380 nan 0.000 0.472 300 V N 0.506 120.256 119.914 -0.273 0.000 2.932 300 V HA 0.583 4.691 4.120 -0.020 0.000 0.307 300 V C -1.703 174.253 176.094 -0.229 0.000 1.147 300 V CA -0.714 61.388 62.300 -0.330 0.000 0.951 300 V CB 2.455 33.903 31.823 -0.626 0.000 1.031 300 V HN -0.230 nan 8.190 nan 0.000 0.426 301 V N 6.519 126.399 119.914 -0.056 0.000 2.808 301 V HA 0.819 4.927 4.120 -0.020 0.000 0.308 301 V C -1.379 174.848 176.094 0.223 0.000 1.099 301 V CA -0.456 61.908 62.300 0.107 0.000 0.920 301 V CB 2.197 34.005 31.823 -0.025 0.000 1.014 301 V HN 0.967 nan 8.190 nan 0.000 0.425 302 K N 4.330 124.909 120.400 0.298 0.000 2.502 302 K HA 0.438 4.747 4.320 -0.020 0.000 0.257 302 K C -1.725 174.949 176.600 0.122 0.000 0.938 302 K CA -0.277 56.183 56.287 0.288 0.000 0.819 302 K CB 2.246 35.027 32.500 0.468 0.000 1.333 302 K HN 0.732 nan 8.250 nan 0.000 0.434 303 W N 2.520 123.979 121.300 0.266 0.000 2.338 303 W HA 0.333 4.980 4.660 -0.020 0.000 0.307 303 W C 0.100 176.734 176.519 0.190 0.000 1.167 303 W CA -0.563 56.920 57.345 0.231 0.000 1.208 303 W CB 0.669 30.292 29.460 0.271 0.000 1.228 303 W HN 0.213 nan 8.180 nan 0.000 0.499 311 I N 1.423 122.196 120.570 0.338 0.000 3.206 311 I HA 0.927 5.085 4.170 -0.020 0.000 0.313 311 I C -1.636 174.667 176.117 0.310 0.000 1.103 311 I CA -1.508 59.992 61.300 0.333 0.000 0.985 311 I CB 1.723 39.890 38.000 0.278 0.000 1.240 311 I HN 0.667 nan 8.210 nan 0.000 0.464 312 L N 2.371 123.735 121.223 0.235 0.000 2.329 312 L HA 0.872 5.200 4.340 -0.020 0.000 0.279 312 L C -0.220 176.761 176.870 0.185 0.000 1.014 312 L CA -0.696 54.194 54.840 0.084 0.000 0.814 312 L CB 1.788 43.789 42.059 -0.097 0.000 1.257 312 L HN 0.887 nan 8.230 nan 0.000 0.424 313 A N 1.362 124.222 122.820 0.067 0.000 2.330 313 A HA 0.834 5.142 4.320 -0.020 0.000 0.327 313 A C -0.312 177.435 177.584 0.271 0.000 1.155 313 A CA -0.454 51.541 52.037 -0.070 0.000 0.803 313 A CB 1.187 19.879 19.000 -0.512 0.000 1.208 313 A HN 0.649 nan 8.150 nan 0.000 0.477 314 T N -0.507 114.257 114.554 0.349 0.000 2.876 314 T HA 0.746 5.084 4.350 -0.020 0.000 0.289 314 T C -0.060 174.907 174.700 0.445 0.000 1.014 314 T CA -0.168 62.202 62.100 0.449 0.000 0.986 314 T CB 1.781 70.953 68.868 0.508 0.000 1.021 314 T HN 1.287 nan 8.240 nan 0.000 0.458 315 G N 0.350 109.227 108.800 0.128 0.000 2.478 315 G HA2 0.702 4.650 3.960 -0.020 0.000 0.317 315 G HA3 0.702 4.650 3.960 -0.020 0.000 0.317 315 G C -0.252 174.427 174.900 -0.369 0.000 1.259 315 G CA -0.747 44.329 45.100 -0.040 0.000 0.933 315 G HN 1.055 nan 8.290 nan 0.000 0.478 316 G N 0.306 108.873 108.800 -0.388 0.000 2.816 316 G HA2 0.466 4.415 3.960 -0.020 0.000 0.288 316 G HA3 0.466 4.415 3.960 -0.020 0.000 0.288 316 G C -0.182 174.570 174.900 -0.247 0.000 1.334 316 G CA -0.447 44.363 45.100 -0.483 0.000 0.978 316 G HN 0.318 nan 8.290 nan 0.000 0.493 317 D N -0.233 120.061 120.400 -0.176 0.000 2.378 317 D HA -0.022 4.606 4.640 -0.020 0.000 0.222 317 D C 1.467 177.579 176.300 -0.314 0.000 0.980 317 D CA 0.857 54.754 54.000 -0.172 0.000 0.907 317 D CB 0.287 41.107 40.800 0.033 0.000 0.899 317 D HN 0.475 nan 8.370 nan 0.000 0.527 318 D N -1.351 118.760 120.400 -0.483 0.000 2.339 318 D HA 0.111 4.739 4.640 -0.020 0.000 0.217 318 D C 1.485 177.603 176.300 -0.304 0.000 1.050 318 D CA 0.501 54.053 54.000 -0.746 0.000 0.856 318 D CB -0.287 39.940 40.800 -0.955 0.000 0.922 318 D HN 0.102 nan 8.370 nan 0.000 0.518 319 G N 0.453 109.154 108.800 -0.165 0.000 2.143 319 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.248 319 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.248 319 G C 0.041 174.980 174.900 0.065 0.000 0.991 319 G CA 0.165 45.258 45.100 -0.012 0.000 0.689 319 G HN 0.439 nan 8.290 nan 0.000 0.522 320 I N 0.429 121.032 120.570 0.054 0.000 2.460 320 I HA 0.449 4.607 4.170 -0.020 0.000 0.298 320 I C 0.300 176.510 176.117 0.156 0.000 0.989 320 I CA -1.142 60.195 61.300 0.060 0.000 1.173 320 I CB 2.056 40.031 38.000 -0.042 0.000 1.338 320 I HN -0.148 nan 8.210 nan 0.000 0.456 321 V N 5.629 125.578 119.914 0.059 0.000 2.333 321 V HA 0.228 4.336 4.120 -0.020 0.000 0.274 321 V C -0.109 175.780 176.094 -0.341 0.000 1.028 321 V CA -0.622 61.644 62.300 -0.056 0.000 0.851 321 V CB 0.783 32.496 31.823 -0.183 0.000 1.000 321 V HN 0.694 nan 8.190 nan 0.000 0.456 322 N N 4.247 122.761 118.700 -0.311 0.000 2.479 322 N HA 0.579 5.307 4.740 -0.020 0.000 0.285 322 N C -1.152 173.838 175.510 -0.867 0.000 1.075 322 N CA -0.340 52.335 53.050 -0.625 0.000 0.967 322 N CB 1.080 39.160 38.487 -0.678 0.000 1.137 322 N HN 0.498 nan 8.380 nan 0.000 0.472 323 F N 1.589 121.089 119.950 -0.749 0.000 2.444 323 F HA 0.465 4.981 4.527 -0.018 0.000 0.342 323 F C -0.595 174.834 175.800 -0.619 0.000 1.121 323 F CA -0.649 57.021 58.000 -0.549 0.000 0.997 323 F CB 0.814 39.420 39.000 -0.656 0.000 1.130 323 F HN 0.343 nan 8.300 nan 0.000 0.454 324 W N 1.366 122.709 121.300 0.072 0.000 2.761 324 W HA 0.659 5.314 4.660 -0.010 0.000 0.340 324 W C -0.200 176.378 176.519 0.098 0.000 1.072 324 W CA -0.936 56.440 57.345 0.051 0.000 1.215 324 W CB 1.739 31.205 29.460 0.011 0.000 1.420 324 W HN 0.260 nan 8.180 nan 0.000 0.519 325 S N 1.813 117.711 115.700 0.331 0.000 2.565 325 S HA 0.712 5.170 4.470 -0.020 0.000 0.290 325 S C -0.906 173.852 174.600 0.263 0.000 1.150 325 S CA -0.427 57.932 58.200 0.265 0.000 1.058 325 S CB 0.687 64.005 63.200 0.197 0.000 1.032 325 S HN 0.401 nan 8.310 nan 0.000 0.510 326 L N 0.000 121.383 121.223 0.267 0.000 2.949 326 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 326 L CA 0.000 55.006 54.840 0.277 0.000 0.813 326 L CB 0.000 42.292 42.059 0.388 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502