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 1s7w_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.698 174.900 -0.336 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 2 P HA 0.404 nan 4.420 nan 0.000 0.273 2 P C -1.049 175.888 177.300 -0.605 0.000 1.250 2 P CA 0.009 62.915 63.100 -0.323 0.000 0.793 2 P CB 0.812 32.432 31.700 -0.133 0.000 1.011 3 H N -1.667 117.363 119.070 -0.066 0.000 3.016 3 H HA 0.501 5.057 4.556 -0.000 0.000 0.362 3 H C -0.404 174.886 175.328 -0.063 0.000 1.233 3 H CA -0.450 55.532 56.048 -0.109 0.000 1.124 3 H CB 2.006 31.611 29.762 -0.261 0.000 1.850 3 H HN 0.551 nan 8.280 nan 0.000 0.549 4 S N 1.090 116.845 115.700 0.092 0.000 2.579 4 S HA 0.687 5.157 4.470 -0.000 0.000 0.272 4 S C -0.791 173.859 174.600 0.083 0.000 1.141 4 S CA -0.950 57.297 58.200 0.078 0.000 0.843 4 S CB 2.900 66.130 63.200 0.050 0.000 1.122 4 S HN 0.594 nan 8.310 nan 0.000 0.468 5 M N 1.839 121.518 119.600 0.131 0.000 2.393 5 M HA 0.659 5.139 4.480 -0.000 0.000 0.299 5 M C -1.681 174.773 176.300 0.258 0.000 1.103 5 M CA -0.356 55.059 55.300 0.191 0.000 0.910 5 M CB 1.683 34.440 32.600 0.263 0.000 1.659 5 M HN 0.780 nan 8.290 nan 0.000 0.445 6 R N 3.119 123.775 120.500 0.260 0.000 2.744 6 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 6 R C -2.101 174.393 176.300 0.323 0.000 0.977 6 R CA -0.592 55.710 56.100 0.336 0.000 0.906 6 R CB 1.924 32.344 30.300 0.200 0.000 1.197 6 R HN 0.718 nan 8.270 nan 0.000 0.463 7 Y N 1.600 122.179 120.300 0.465 0.000 2.328 7 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 7 Y C -0.371 175.890 175.900 0.602 0.000 0.960 7 Y CA -0.581 57.781 58.100 0.435 0.000 1.134 7 Y CB 1.273 39.913 38.460 0.300 0.000 1.166 7 Y HN 0.309 nan 8.280 nan 0.000 0.464 8 F N 2.711 122.849 119.950 0.314 0.000 2.388 8 F HA 0.439 4.966 4.527 -0.000 0.000 0.358 8 F C 0.083 175.957 175.800 0.123 0.000 1.122 8 F CA -1.620 56.510 58.000 0.218 0.000 1.056 8 F CB 1.169 40.319 39.000 0.250 0.000 1.155 8 F HN 0.425 nan 8.300 nan 0.000 0.461 9 E N 1.444 121.767 120.200 0.206 0.000 2.238 9 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 9 E C -0.927 175.630 176.600 -0.072 0.000 0.887 9 E CA -0.820 55.553 56.400 -0.045 0.000 0.769 9 E CB 2.419 32.115 29.700 -0.007 0.000 1.187 9 E HN 0.377 nan 8.360 nan 0.000 0.416 10 T N 1.128 115.508 114.554 -0.289 0.000 2.921 10 T HA 0.614 4.964 4.350 -0.000 0.000 0.297 10 T C -1.225 173.386 174.700 -0.149 0.000 1.013 10 T CA -0.680 61.361 62.100 -0.097 0.000 0.990 10 T CB 1.515 70.362 68.868 -0.034 0.000 1.023 10 T HN 0.499 nan 8.240 nan 0.000 0.447 11 A N 2.569 125.475 122.820 0.143 0.000 2.356 11 A HA 0.824 5.144 4.320 -0.000 0.000 0.310 11 A C -0.896 176.827 177.584 0.233 0.000 1.075 11 A CA -0.630 51.552 52.037 0.243 0.000 0.746 11 A CB 1.168 20.455 19.000 0.478 0.000 1.221 11 A HN 0.663 nan 8.150 nan 0.000 0.443 12 V N 2.667 122.679 119.914 0.163 0.000 2.487 12 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 12 V C 0.261 176.428 176.094 0.122 0.000 1.028 12 V CA -0.308 62.069 62.300 0.128 0.000 0.860 12 V CB 1.817 33.684 31.823 0.073 0.000 0.991 12 V HN 1.087 nan 8.190 nan 0.000 0.427 13 S N 5.627 121.406 115.700 0.132 0.000 2.509 13 S HA 0.873 5.343 4.470 -0.000 0.000 0.297 13 S C -0.561 174.079 174.600 0.066 0.000 1.118 13 S CA -0.875 57.396 58.200 0.118 0.000 1.074 13 S CB 2.042 65.346 63.200 0.173 0.000 1.038 13 S HN 0.670 nan 8.310 nan 0.000 0.498 14 R N 1.222 121.751 120.500 0.049 0.000 2.837 14 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 14 R C -2.004 174.309 176.300 0.022 0.000 0.993 14 R CA -2.028 54.081 56.100 0.015 0.000 0.931 14 R CB 1.106 31.410 30.300 0.007 0.000 1.206 14 R HN 0.400 nan 8.270 nan 0.000 0.474 15 P HA -0.163 nan 4.420 nan 0.000 0.216 15 P C 0.649 177.959 177.300 0.017 0.000 1.153 15 P CA 1.348 64.456 63.100 0.014 0.000 0.858 15 P CB 0.203 31.904 31.700 0.001 0.000 0.789 16 G N -0.164 108.643 108.800 0.012 0.000 2.679 16 G HA2 0.023 3.983 3.960 -0.000 0.000 0.185 16 G HA3 0.023 3.983 3.960 -0.000 0.000 0.185 16 G C 0.118 175.027 174.900 0.015 0.000 1.656 16 G CA -0.328 44.778 45.100 0.011 0.000 0.892 16 G HN 0.117 nan 8.290 nan 0.000 0.389 17 L N 1.406 122.638 121.223 0.014 0.000 2.605 17 L HA -0.075 4.265 4.340 -0.000 0.000 0.296 17 L C 1.846 178.730 176.870 0.023 0.000 1.255 17 L CA 0.153 55.003 54.840 0.016 0.000 0.879 17 L CB 0.373 42.442 42.059 0.016 0.000 1.124 17 L HN 0.600 nan 8.230 nan 0.000 0.507 18 E N 1.725 121.937 120.200 0.020 0.000 2.265 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 18 E C 0.260 176.878 176.600 0.031 0.000 0.996 18 E CA 0.767 57.180 56.400 0.022 0.000 0.832 18 E CB -0.051 29.659 29.700 0.016 0.000 0.756 18 E HN 0.611 nan 8.360 nan 0.000 0.491 19 E N 1.667 121.889 120.200 0.037 0.000 2.199 19 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 19 E C -2.748 173.892 176.600 0.067 0.000 0.882 19 E CA -2.733 53.697 56.400 0.050 0.000 0.759 19 E CB 1.495 31.224 29.700 0.047 0.000 1.148 19 E HN -0.279 nan 8.360 nan 0.000 0.412 20 P HA -0.012 nan 4.420 nan 0.000 0.267 20 P C -0.615 176.759 177.300 0.124 0.000 1.201 20 P CA 0.031 63.201 63.100 0.117 0.000 0.775 20 P CB 0.438 32.232 31.700 0.158 0.000 0.854 21 R N 1.924 122.495 120.500 0.117 0.000 2.368 21 R HA 0.411 4.751 4.340 -0.000 0.000 0.302 21 R C -1.471 174.925 176.300 0.159 0.000 1.002 21 R CA -0.641 55.527 56.100 0.114 0.000 0.929 21 R CB 0.394 30.729 30.300 0.059 0.000 1.073 21 R HN 0.523 nan 8.270 nan 0.000 0.464 22 Y N 5.385 125.710 120.300 0.042 0.000 2.338 22 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 22 Y C -1.417 174.513 175.900 0.051 0.000 0.968 22 Y CA -0.814 57.295 58.100 0.014 0.000 1.123 22 Y CB 1.133 39.606 38.460 0.021 0.000 1.165 22 Y HN 0.499 nan 8.280 nan 0.000 0.452 23 I N 5.286 125.490 120.570 -0.609 0.000 2.466 23 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 23 I C -0.722 175.024 176.117 -0.619 0.000 1.026 23 I CA -0.736 60.305 61.300 -0.432 0.000 1.078 23 I CB 2.074 39.954 38.000 -0.201 0.000 1.249 23 I HN 0.573 nan 8.210 nan 0.000 0.429 24 S N 5.414 120.887 115.700 -0.378 0.000 2.473 24 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 24 S C -0.958 173.655 174.600 0.022 0.000 1.094 24 S CA -0.457 57.656 58.200 -0.145 0.000 1.070 24 S CB 1.397 64.592 63.200 -0.009 0.000 1.019 24 S HN 0.311 nan 8.310 nan 0.000 0.480 25 V N 3.763 123.721 119.914 0.073 0.000 2.531 25 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 25 V C 0.722 176.663 176.094 -0.256 0.000 1.034 25 V CA -0.675 61.554 62.300 -0.119 0.000 0.865 25 V CB 1.541 33.242 31.823 -0.204 0.000 0.995 25 V HN 0.963 nan 8.190 nan 0.000 0.424 26 G N 2.853 111.324 108.800 -0.547 0.000 2.389 26 G HA2 0.679 4.639 3.960 -0.000 0.000 0.328 26 G HA3 0.679 4.639 3.960 -0.000 0.000 0.328 26 G C -1.671 172.924 174.900 -0.509 0.000 1.133 26 G CA -0.328 44.278 45.100 -0.822 0.000 0.891 26 G HN 0.508 nan 8.290 nan 0.000 0.485 27 Y N 0.041 120.357 120.300 0.027 0.000 2.457 27 Y HA 0.487 5.037 4.550 -0.000 0.000 0.343 27 Y C -0.192 175.746 175.900 0.063 0.000 0.994 27 Y CA -0.912 57.263 58.100 0.124 0.000 1.031 27 Y CB 2.693 41.092 38.460 -0.102 0.000 1.246 27 Y HN 0.365 nan 8.280 nan 0.000 0.449 28 V N 2.898 122.888 119.914 0.125 0.000 2.417 28 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 28 V C -0.683 175.469 176.094 0.097 0.000 1.024 28 V CA -1.064 61.227 62.300 -0.016 0.000 0.861 28 V CB 1.434 33.113 31.823 -0.241 0.000 0.985 28 V HN 0.907 nan 8.190 nan 0.000 0.436 29 D N 3.792 124.244 120.400 0.087 0.000 2.701 29 D HA -0.236 4.403 4.640 -0.000 0.000 0.235 29 D C 0.708 177.101 176.300 0.155 0.000 1.155 29 D CA 1.373 55.444 54.000 0.117 0.000 0.649 29 D CB -1.270 39.622 40.800 0.153 0.000 1.050 29 D HN 0.962 nan 8.370 nan 0.000 0.425 30 N N -1.957 116.813 118.700 0.117 0.000 2.863 30 N HA -0.243 4.497 4.740 -0.000 0.000 0.245 30 N C -0.162 175.518 175.510 0.283 0.000 1.001 30 N CA 1.536 54.636 53.050 0.084 0.000 0.901 30 N CB -0.293 38.202 38.487 0.014 0.000 1.124 30 N HN 0.425 nan 8.380 nan 0.000 0.582 31 K N 1.383 122.000 120.400 0.362 0.000 2.235 31 K HA 0.229 4.549 4.320 -0.000 0.000 0.266 31 K C -0.406 176.407 176.600 0.355 0.000 0.980 31 K CA -0.496 56.011 56.287 0.365 0.000 0.849 31 K CB 1.027 33.701 32.500 0.289 0.000 1.098 31 K HN 0.159 nan 8.250 nan 0.000 0.445 32 E N 3.417 123.748 120.200 0.219 0.000 2.480 32 E HA -0.089 4.261 4.350 -0.000 0.000 0.258 32 E C -0.049 176.564 176.600 0.022 0.000 0.984 32 E CA 0.234 56.542 56.400 -0.153 0.000 0.930 32 E CB 0.315 29.888 29.700 -0.212 0.000 0.936 32 E HN 0.555 nan 8.360 nan 0.000 0.466 33 F N 4.216 124.008 119.950 -0.262 0.000 2.819 33 F HA 0.251 4.778 4.527 -0.000 0.000 0.325 33 F C -0.548 175.106 175.800 -0.242 0.000 1.041 33 F CA 0.035 57.873 58.000 -0.271 0.000 1.184 33 F CB 0.234 39.090 39.000 -0.241 0.000 1.019 33 F HN 0.189 nan 8.300 nan 0.000 0.590 34 V N -0.329 119.099 119.914 -0.811 0.000 3.159 34 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 34 V C -1.082 174.919 176.094 -0.155 0.000 1.190 34 V CA -1.178 60.853 62.300 -0.448 0.000 1.037 34 V CB 1.897 33.410 31.823 -0.517 0.000 1.060 34 V HN 0.454 nan 8.190 nan 0.000 0.437 35 R N 1.312 121.887 120.500 0.125 0.000 2.579 35 R HA 0.649 4.989 4.340 -0.000 0.000 0.260 35 R C -2.570 173.715 176.300 -0.025 0.000 1.103 35 R CA -0.462 55.657 56.100 0.032 0.000 0.942 35 R CB 2.129 32.370 30.300 -0.098 0.000 1.251 35 R HN 0.937 nan 8.270 nan 0.000 0.450 36 F N 3.143 122.845 119.950 -0.412 0.000 2.551 36 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 36 F C -1.423 174.203 175.800 -0.289 0.000 1.089 36 F CA -0.539 57.159 58.000 -0.502 0.000 0.915 36 F CB 2.039 40.455 39.000 -0.975 0.000 1.186 36 F HN 0.462 nan 8.300 nan 0.000 0.456 37 D N 2.564 122.474 120.400 -0.818 0.000 2.763 37 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 37 D C 0.270 176.231 176.300 -0.565 0.000 1.334 37 D CA 0.034 53.754 54.000 -0.467 0.000 0.950 37 D CB 2.123 42.749 40.800 -0.290 0.000 1.433 37 D HN 0.577 nan 8.370 nan 0.000 0.580 38 S N 2.251 117.822 115.700 -0.214 0.000 2.507 38 S HA -0.121 4.348 4.470 -0.000 0.000 0.235 38 S C 0.952 175.500 174.600 -0.086 0.000 0.988 38 S CA 0.793 58.952 58.200 -0.067 0.000 0.944 38 S CB 0.180 63.500 63.200 0.200 0.000 0.762 38 S HN 0.322 nan 8.310 nan 0.000 0.526 39 D N 1.916 122.252 120.400 -0.106 0.000 2.333 39 D HA 0.404 5.044 4.640 -0.000 0.000 0.208 39 D C 0.957 177.191 176.300 -0.111 0.000 0.984 39 D CA 0.586 54.537 54.000 -0.082 0.000 0.873 39 D CB -0.062 40.702 40.800 -0.061 0.000 0.935 39 D HN 0.606 nan 8.370 nan 0.000 0.521 40 A N 0.733 123.450 122.820 -0.172 0.000 2.507 40 A HA -0.053 4.267 4.320 -0.000 0.000 0.235 40 A C 1.455 178.962 177.584 -0.128 0.000 1.070 40 A CA 0.038 51.975 52.037 -0.166 0.000 0.768 40 A CB 0.266 19.127 19.000 -0.232 0.000 1.011 40 A HN 0.101 nan 8.150 nan 0.000 0.502 41 E N 0.275 120.415 120.200 -0.100 0.000 2.070 41 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 41 E C 0.116 176.673 176.600 -0.072 0.000 1.004 41 E CA 1.571 57.928 56.400 -0.073 0.000 0.805 41 E CB 0.044 29.707 29.700 -0.061 0.000 0.744 41 E HN 0.647 nan 8.360 nan 0.000 0.451 42 N N 0.529 119.175 118.700 -0.090 0.000 2.696 42 N HA 0.171 4.911 4.740 -0.000 0.000 0.246 42 N C -2.853 172.583 175.510 -0.124 0.000 1.057 42 N CA -2.077 50.927 53.050 -0.077 0.000 0.867 42 N CB 1.133 39.588 38.487 -0.054 0.000 1.141 42 N HN -0.232 nan 8.380 nan 0.000 0.517 43 P HA 0.179 nan 4.420 nan 0.000 0.264 43 P C -0.799 176.391 177.300 -0.182 0.000 1.193 43 P CA 0.259 63.155 63.100 -0.340 0.000 0.763 43 P CB 0.454 32.020 31.700 -0.224 0.000 0.810 44 R N 2.584 122.877 120.500 -0.346 0.000 2.736 44 R HA 0.277 4.617 4.340 -0.000 0.000 0.250 44 R C -1.581 174.783 176.300 0.107 0.000 1.098 44 R CA -0.603 55.528 56.100 0.053 0.000 0.978 44 R CB 0.323 30.608 30.300 -0.026 0.000 1.263 44 R HN 0.200 nan 8.270 nan 0.000 0.460 45 Y N 2.530 123.066 120.300 0.394 0.000 2.526 45 Y HA 0.185 4.735 4.550 -0.000 0.000 0.330 45 Y C 0.249 176.169 175.900 0.034 0.000 1.156 45 Y CA 0.870 59.161 58.100 0.319 0.000 1.419 45 Y CB 0.873 39.605 38.460 0.453 0.000 1.250 45 Y HN 0.360 nan 8.280 nan 0.000 0.540 46 E N 5.998 126.221 120.200 0.038 0.000 2.266 46 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 46 E C -2.714 173.666 176.600 -0.368 0.000 0.879 46 E CA -2.193 53.985 56.400 -0.370 0.000 0.762 46 E CB 1.958 31.495 29.700 -0.272 0.000 1.199 46 E HN 0.308 nan 8.360 nan 0.000 0.422 47 P HA 0.150 nan 4.420 nan 0.000 0.271 47 P C 0.057 177.224 177.300 -0.220 0.000 1.218 47 P CA -0.106 62.839 63.100 -0.258 0.000 0.780 47 P CB 1.125 32.681 31.700 -0.239 0.000 0.901 48 R N 0.590 120.968 120.500 -0.203 0.000 2.531 48 R HA 0.457 4.797 4.340 -0.000 0.000 0.316 48 R C 0.087 176.293 176.300 -0.158 0.000 0.955 48 R CA -0.119 55.877 56.100 -0.174 0.000 1.120 48 R CB 1.142 31.340 30.300 -0.171 0.000 1.361 48 R HN 0.550 nan 8.270 nan 0.000 0.534 49 A N 0.826 123.502 122.820 -0.239 0.000 2.475 49 A HA 0.549 4.869 4.320 -0.000 0.000 0.301 49 A C -2.318 175.096 177.584 -0.283 0.000 1.059 49 A CA -1.303 50.591 52.037 -0.237 0.000 0.710 49 A CB 1.739 20.569 19.000 -0.284 0.000 1.288 49 A HN -0.190 nan 8.150 nan 0.000 0.408 50 P HA -0.127 nan 4.420 nan 0.000 0.220 50 P C 1.365 178.671 177.300 0.011 0.000 1.148 50 P CA 1.409 64.489 63.100 -0.034 0.000 0.803 50 P CB -0.058 31.666 31.700 0.041 0.000 0.782 51 W N -2.045 119.285 121.300 0.049 0.000 2.595 51 W HA 0.055 4.715 4.660 -0.000 0.000 0.257 51 W C 0.889 177.455 176.519 0.080 0.000 1.267 51 W CA 0.421 57.798 57.345 0.053 0.000 1.300 51 W CB -1.336 28.145 29.460 0.036 0.000 1.120 51 W HN -0.098 nan 8.180 nan 0.000 0.618 52 M N 1.503 120.806 119.600 -0.495 0.000 2.558 52 M HA -0.013 4.467 4.480 -0.000 0.000 0.255 52 M C 1.637 177.966 176.300 0.050 0.000 1.113 52 M CA 0.866 55.969 55.300 -0.328 0.000 1.097 52 M CB -0.710 31.603 32.600 -0.477 0.000 1.426 52 M HN 0.131 nan 8.290 nan 0.000 0.488 53 E N 0.372 120.598 120.200 0.043 0.000 2.338 53 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 53 E C 1.704 178.397 176.600 0.155 0.000 1.007 53 E CA 0.767 57.232 56.400 0.107 0.000 0.849 53 E CB -0.121 29.594 29.700 0.025 0.000 0.774 53 E HN 0.665 nan 8.360 nan 0.000 0.506 54 Q N 1.128 121.009 119.800 0.135 0.000 2.020 54 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 54 Q C 0.556 176.632 176.000 0.127 0.000 0.982 54 Q CA 0.657 56.535 55.803 0.125 0.000 0.838 54 Q CB -0.238 28.572 28.738 0.120 0.000 0.899 54 Q HN 0.085 nan 8.270 nan 0.000 0.423 55 E N 1.670 121.910 120.200 0.067 0.000 3.056 55 E HA -0.063 4.287 4.350 -0.000 0.000 0.264 55 E C 0.290 176.953 176.600 0.106 0.000 0.899 55 E CA 0.979 57.335 56.400 -0.074 0.000 0.966 55 E CB -0.043 29.291 29.700 -0.610 0.000 0.913 55 E HN 0.359 nan 8.360 nan 0.000 0.522 56 G N 3.662 112.525 108.800 0.105 0.000 2.588 56 G HA2 0.233 4.193 3.960 -0.000 0.000 0.281 56 G HA3 0.233 4.193 3.960 -0.000 0.000 0.281 56 G C -1.546 173.523 174.900 0.283 0.000 1.236 56 G CA -1.001 44.219 45.100 0.199 0.000 0.969 56 G HN 0.283 nan 8.290 nan 0.000 0.504 57 P HA -0.053 nan 4.420 nan 0.000 0.218 57 P C 1.425 178.874 177.300 0.248 0.000 1.148 57 P CA 1.043 64.348 63.100 0.341 0.000 0.822 57 P CB 0.279 32.110 31.700 0.220 0.000 0.784 58 E N -1.836 118.466 120.200 0.169 0.000 2.204 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 58 E C 1.844 178.491 176.600 0.078 0.000 0.990 58 E CA 0.771 57.240 56.400 0.115 0.000 0.821 58 E CB -0.456 29.301 29.700 0.095 0.000 0.750 58 E HN 0.323 nan 8.360 nan 0.000 0.477 59 Y N -0.293 119.961 120.300 -0.077 0.000 2.163 59 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 59 Y C 1.600 177.329 175.900 -0.285 0.000 1.136 59 Y CA 1.631 59.580 58.100 -0.252 0.000 1.147 59 Y CB -0.416 37.792 38.460 -0.421 0.000 0.987 59 Y HN 0.044 nan 8.280 nan 0.000 0.509 60 W N 0.739 122.195 121.300 0.260 0.000 2.381 60 W HA -0.071 4.589 4.660 -0.000 0.000 0.301 60 W C 2.372 178.938 176.519 0.079 0.000 1.205 60 W CA 1.324 58.776 57.345 0.179 0.000 1.285 60 W CB -0.476 29.101 29.460 0.195 0.000 1.133 60 W HN 0.022 nan 8.180 nan 0.000 0.521 61 E N 0.275 120.634 120.200 0.264 0.000 2.058 61 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 61 E C 2.275 178.916 176.600 0.068 0.000 0.997 61 E CA 1.326 57.822 56.400 0.159 0.000 0.801 61 E CB -0.306 29.465 29.700 0.119 0.000 0.746 61 E HN 0.119 nan 8.360 nan 0.000 0.450 62 R N 0.824 121.310 120.500 -0.023 0.000 2.073 62 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 62 R C 1.952 178.162 176.300 -0.150 0.000 1.134 62 R CA 1.329 57.363 56.100 -0.109 0.000 0.952 62 R CB -0.039 30.147 30.300 -0.190 0.000 0.850 62 R HN 0.121 nan 8.270 nan 0.000 0.433 63 E N -0.026 120.026 120.200 -0.245 0.000 2.058 63 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 63 E C 1.976 178.654 176.600 0.131 0.000 0.997 63 E CA 1.785 58.038 56.400 -0.243 0.000 0.801 63 E CB -0.573 28.817 29.700 -0.517 0.000 0.746 63 E HN 0.366 nan 8.360 nan 0.000 0.450 64 T N 1.451 116.169 114.554 0.274 0.000 2.737 64 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 64 T C 1.874 176.621 174.700 0.078 0.000 1.040 64 T CA 1.672 63.952 62.100 0.300 0.000 1.142 64 T CB -0.132 68.925 68.868 0.315 0.000 0.861 64 T HN 0.032 nan 8.240 nan 0.000 0.456 65 Q N 1.036 120.859 119.800 0.039 0.000 2.079 65 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 65 Q C 2.215 178.175 176.000 -0.066 0.000 0.974 65 Q CA 1.602 57.398 55.803 -0.012 0.000 0.840 65 Q CB -0.193 28.535 28.738 -0.016 0.000 0.898 65 Q HN 0.402 nan 8.270 nan 0.000 0.430 66 K N -0.633 119.720 120.400 -0.078 0.000 2.032 66 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 66 K C 1.924 178.435 176.600 -0.147 0.000 1.048 66 K CA 1.329 57.552 56.287 -0.107 0.000 0.927 66 K CB -0.335 32.087 32.500 -0.131 0.000 0.712 66 K HN 0.265 nan 8.250 nan 0.000 0.441 67 A N 1.264 123.965 122.820 -0.197 0.000 1.940 67 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 67 A C 1.834 179.043 177.584 -0.625 0.000 1.176 67 A CA 1.709 53.418 52.037 -0.547 0.000 0.631 67 A CB -0.325 17.871 19.000 -1.339 0.000 0.814 67 A HN 0.215 nan 8.150 nan 0.000 0.446 68 K N -0.804 119.369 120.400 -0.379 0.000 2.148 68 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 68 K C 2.089 178.585 176.600 -0.173 0.000 1.050 68 K CA 0.892 57.049 56.287 -0.217 0.000 0.942 68 K CB -0.342 32.120 32.500 -0.063 0.000 0.724 68 K HN 0.476 nan 8.250 nan 0.000 0.446 69 G N 1.011 109.727 108.800 -0.140 0.000 2.404 69 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.215 69 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.215 69 G C 1.369 176.245 174.900 -0.040 0.000 1.174 69 G CA 0.316 45.376 45.100 -0.066 0.000 0.780 69 G HN 0.151 nan 8.290 nan 0.000 0.537 70 Q N 0.284 120.009 119.800 -0.125 0.000 2.096 70 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 70 Q C 2.329 178.260 176.000 -0.115 0.000 0.982 70 Q CA 1.605 57.391 55.803 -0.028 0.000 0.850 70 Q CB -0.498 28.201 28.738 -0.065 0.000 0.901 70 Q HN 0.751 nan 8.270 nan 0.000 0.422 71 E N 0.227 120.025 120.200 -0.670 0.000 2.070 71 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 71 E C 1.937 178.509 176.600 -0.046 0.000 1.004 71 E CA 1.232 57.300 56.400 -0.552 0.000 0.805 71 E CB 0.241 29.676 29.700 -0.442 0.000 0.744 71 E HN 0.252 nan 8.360 nan 0.000 0.451 72 Q N -0.632 119.164 119.800 -0.006 0.000 2.123 72 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 72 Q C 1.727 177.796 176.000 0.115 0.000 0.966 72 Q CA 1.191 57.023 55.803 0.048 0.000 0.845 72 Q CB -0.612 28.139 28.738 0.021 0.000 0.907 72 Q HN 0.499 nan 8.270 nan 0.000 0.439 73 W N 0.559 121.868 121.300 0.015 0.000 2.335 73 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 73 W C 1.709 178.244 176.519 0.026 0.000 1.213 73 W CA 1.417 58.776 57.345 0.023 0.000 1.274 73 W CB -0.396 29.097 29.460 0.055 0.000 1.148 73 W HN 0.049 nan 8.180 nan 0.000 0.498 74 F N 0.363 120.529 119.950 0.359 0.000 2.171 74 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 74 F C 2.748 178.578 175.800 0.049 0.000 1.090 74 F CA 2.259 60.435 58.000 0.294 0.000 1.293 74 F CB -0.949 38.296 39.000 0.408 0.000 1.013 74 F HN -0.138 nan 8.300 nan 0.000 0.486 75 R N 0.251 120.855 120.500 0.173 0.000 2.066 75 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 75 R C 2.071 178.333 176.300 -0.063 0.000 1.131 75 R CA 1.607 57.747 56.100 0.066 0.000 0.955 75 R CB -0.630 29.707 30.300 0.061 0.000 0.851 75 R HN 0.155 nan 8.270 nan 0.000 0.432 76 V N 0.915 120.747 119.914 -0.136 0.000 2.261 76 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 76 V C 2.341 178.218 176.094 -0.361 0.000 1.047 76 V CA 2.231 64.389 62.300 -0.236 0.000 1.015 76 V CB -0.477 31.190 31.823 -0.261 0.000 0.642 76 V HN 0.406 nan 8.190 nan 0.000 0.446 77 S N -0.051 115.332 115.700 -0.528 0.000 2.383 77 S HA -0.167 4.302 4.470 -0.000 0.000 0.229 77 S C 1.892 176.186 174.600 -0.510 0.000 1.030 77 S CA 1.275 59.084 58.200 -0.651 0.000 1.002 77 S CB -0.422 62.175 63.200 -1.005 0.000 0.829 77 S HN 0.316 nan 8.310 nan 0.000 0.467 78 L N 1.887 122.913 121.223 -0.327 0.000 2.042 78 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 78 L C 2.502 179.210 176.870 -0.270 0.000 1.076 78 L CA 1.612 56.318 54.840 -0.224 0.000 0.749 78 L CB -0.861 41.190 42.059 -0.013 0.000 0.893 78 L HN 0.221 nan 8.230 nan 0.000 0.432 79 R N -0.564 119.788 120.500 -0.246 0.000 2.075 79 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 79 R C 1.906 177.997 176.300 -0.349 0.000 1.126 79 R CA 1.271 57.233 56.100 -0.230 0.000 0.963 79 R CB -0.093 30.099 30.300 -0.179 0.000 0.858 79 R HN 0.432 nan 8.270 nan 0.000 0.435 80 N N 0.841 119.254 118.700 -0.478 0.000 2.142 80 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 80 N C 1.885 176.730 175.510 -1.108 0.000 1.023 80 N CA 0.948 53.550 53.050 -0.745 0.000 0.852 80 N CB -0.297 37.741 38.487 -0.749 0.000 0.998 80 N HN 0.190 nan 8.380 nan 0.000 0.424 81 L N 0.030 120.722 121.223 -0.885 0.000 2.131 81 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 81 L C 2.035 178.701 176.870 -0.340 0.000 1.092 81 L CA 0.379 54.776 54.840 -0.739 0.000 0.759 81 L CB -0.315 41.086 42.059 -1.096 0.000 0.903 81 L HN 0.104 nan 8.230 nan 0.000 0.435 82 L N 0.030 121.054 121.223 -0.331 0.000 2.012 82 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 82 L C 2.454 179.262 176.870 -0.103 0.000 1.073 82 L CA 2.143 56.874 54.840 -0.182 0.000 0.748 82 L CB -1.194 40.742 42.059 -0.204 0.000 0.891 82 L HN 0.197 nan 8.230 nan 0.000 0.431 83 G N -1.876 106.812 108.800 -0.187 0.000 2.421 83 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.216 83 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.216 83 G C 1.376 176.289 174.900 0.022 0.000 1.171 83 G CA 0.808 45.850 45.100 -0.097 0.000 0.775 83 G HN 0.365 nan 8.290 nan 0.000 0.543 84 Y N -0.325 119.898 120.300 -0.129 0.000 2.256 84 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 84 Y C 2.020 177.739 175.900 -0.302 0.000 1.155 84 Y CA 0.006 57.967 58.100 -0.232 0.000 1.203 84 Y CB -0.800 37.468 38.460 -0.319 0.000 0.980 84 Y HN 0.323 nan 8.280 nan 0.000 0.530 85 Y N -0.269 120.106 120.300 0.125 0.000 2.468 85 Y HA 0.132 4.682 4.550 -0.000 0.000 0.268 85 Y C 0.950 176.892 175.900 0.071 0.000 1.177 85 Y CA -0.402 57.767 58.100 0.114 0.000 1.265 85 Y CB -0.359 38.203 38.460 0.170 0.000 1.103 85 Y HN 0.063 nan 8.280 nan 0.000 0.522 86 N N 1.750 120.530 118.700 0.133 0.000 2.707 86 N HA -0.257 4.483 4.740 -0.000 0.000 0.253 86 N C -0.928 174.643 175.510 0.101 0.000 0.998 86 N CA 0.573 53.675 53.050 0.086 0.000 0.751 86 N CB -0.887 37.639 38.487 0.065 0.000 0.920 86 N HN 0.485 nan 8.380 nan 0.000 0.539 87 Q N 0.197 120.060 119.800 0.106 0.000 2.243 87 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 87 Q C 0.080 176.119 176.000 0.064 0.000 0.909 87 Q CA -0.531 55.331 55.803 0.098 0.000 0.922 87 Q CB 1.246 30.037 28.738 0.089 0.000 1.215 87 Q HN 0.329 nan 8.270 nan 0.000 0.427 88 S N 0.595 116.341 115.700 0.077 0.000 2.671 88 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 88 S C -0.177 174.471 174.600 0.080 0.000 1.174 88 S CA -0.809 57.426 58.200 0.058 0.000 1.004 88 S CB 0.861 64.090 63.200 0.048 0.000 1.077 88 S HN 0.741 nan 8.310 nan 0.000 0.553 89 A N -0.422 122.433 122.820 0.059 0.000 2.313 89 A HA 0.593 4.913 4.320 -0.000 0.000 0.261 89 A C 1.172 178.796 177.584 0.066 0.000 1.090 89 A CA 0.091 52.167 52.037 0.066 0.000 0.807 89 A CB -0.869 18.154 19.000 0.038 0.000 1.055 89 A HN 1.851 nan 8.150 nan 0.000 0.492 90 G N -0.852 107.985 108.800 0.062 0.000 2.142 90 G HA2 0.210 4.170 3.960 -0.000 0.000 0.225 90 G HA3 0.210 4.170 3.960 -0.000 0.000 0.225 90 G C 0.548 175.459 174.900 0.018 0.000 1.015 90 G CA 0.485 45.606 45.100 0.034 0.000 0.716 90 G HN 1.903 nan 8.290 nan 0.000 0.508 91 G N -0.881 107.936 108.800 0.029 0.000 2.685 91 G HA2 0.897 4.857 3.960 -0.000 0.000 0.298 91 G HA3 0.897 4.857 3.960 -0.000 0.000 0.298 91 G C -0.109 174.636 174.900 -0.257 0.000 1.277 91 G CA 0.359 45.392 45.100 -0.112 0.000 0.986 91 G HN 1.401 nan 8.290 nan 0.000 0.487 92 S N -0.605 114.827 115.700 -0.446 0.000 2.532 92 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 92 S C -0.974 173.195 174.600 -0.719 0.000 1.083 92 S CA -0.889 57.065 58.200 -0.411 0.000 1.025 92 S CB 1.779 64.876 63.200 -0.171 0.000 1.056 92 S HN 0.669 nan 8.310 nan 0.000 0.494 93 H N 0.104 119.166 119.070 -0.014 0.000 2.980 93 H HA 0.624 5.180 4.556 -0.000 0.000 0.367 93 H C -0.975 174.362 175.328 0.016 0.000 1.206 93 H CA -0.619 55.402 56.048 -0.045 0.000 1.126 93 H CB 2.201 31.994 29.762 0.052 0.000 1.838 93 H HN 0.669 nan 8.280 nan 0.000 0.552 94 T N 2.328 116.944 114.554 0.103 0.000 2.921 94 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 94 T C -0.920 173.942 174.700 0.270 0.000 1.013 94 T CA -0.597 61.589 62.100 0.144 0.000 0.990 94 T CB 1.623 70.520 68.868 0.048 0.000 1.023 94 T HN 0.230 nan 8.240 nan 0.000 0.447 95 L N 3.594 125.037 121.223 0.367 0.000 2.381 95 L HA 0.632 4.971 4.340 -0.000 0.000 0.274 95 L C -0.950 176.243 176.870 0.539 0.000 0.988 95 L CA -0.137 54.981 54.840 0.464 0.000 0.824 95 L CB 1.758 44.099 42.059 0.469 0.000 1.263 95 L HN 0.655 nan 8.230 nan 0.000 0.410 96 Q N 3.381 123.461 119.800 0.467 0.000 2.413 96 Q HA 0.642 4.982 4.340 -0.000 0.000 0.276 96 Q C -1.599 174.630 176.000 0.381 0.000 1.099 96 Q CA -0.725 55.309 55.803 0.384 0.000 0.814 96 Q CB 2.883 31.729 28.738 0.180 0.000 1.379 96 Q HN 0.641 nan 8.270 nan 0.000 0.436 97 Q N 1.739 121.687 119.800 0.247 0.000 2.345 97 Q HA 0.593 4.933 4.340 -0.000 0.000 0.275 97 Q C -1.804 174.116 176.000 -0.134 0.000 1.063 97 Q CA -0.450 55.325 55.803 -0.048 0.000 0.819 97 Q CB 1.953 30.736 28.738 0.074 0.000 1.356 97 Q HN 0.643 nan 8.270 nan 0.000 0.418 98 M N 2.483 121.929 119.600 -0.257 0.000 2.259 98 M HA 0.503 4.983 4.480 -0.000 0.000 0.304 98 M C -1.146 175.142 176.300 -0.021 0.000 1.019 98 M CA -0.559 54.626 55.300 -0.192 0.000 0.922 98 M CB 2.318 34.661 32.600 -0.428 0.000 1.600 98 M HN 0.770 nan 8.290 nan 0.000 0.433 99 S N 1.152 116.960 115.700 0.180 0.000 2.651 99 S HA 1.061 5.531 4.470 -0.000 0.000 0.279 99 S C -0.349 174.495 174.600 0.407 0.000 1.148 99 S CA -0.458 57.895 58.200 0.254 0.000 0.837 99 S CB 2.467 65.782 63.200 0.192 0.000 1.138 99 S HN 1.150 nan 8.310 nan 0.000 0.478 100 G N -0.749 108.318 108.800 0.446 0.000 2.340 100 G HA2 0.404 4.364 3.960 -0.000 0.000 0.282 100 G HA3 0.404 4.364 3.960 -0.000 0.000 0.282 100 G C -1.014 174.123 174.900 0.394 0.000 1.312 100 G CA -0.254 45.112 45.100 0.442 0.000 0.942 100 G HN 2.004 nan 8.290 nan 0.000 0.495 101 c N -1.033 117.751 118.600 0.306 0.000 2.797 101 c HA 0.853 5.423 4.570 -0.000 0.000 0.306 101 c C -1.208 173.019 174.090 0.229 0.000 1.207 101 c CA -1.324 55.157 56.329 0.255 0.000 1.507 101 c CB 1.655 44.234 42.510 0.115 0.000 2.028 101 c HN 0.725 nan 8.230 nan 0.000 0.475 102 D N 1.910 122.454 120.400 0.241 0.000 2.233 102 D HA 0.627 5.267 4.640 -0.000 0.000 0.240 102 D C -0.303 176.063 176.300 0.110 0.000 1.074 102 D CA 0.017 54.121 54.000 0.174 0.000 0.838 102 D CB 1.541 42.472 40.800 0.218 0.000 1.124 102 D HN 0.567 nan 8.370 nan 0.000 0.475 103 L N 1.301 122.575 121.223 0.085 0.000 2.343 103 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 103 L C 1.399 178.314 176.870 0.075 0.000 1.056 103 L CA -0.865 54.027 54.840 0.088 0.000 0.804 103 L CB 1.427 43.530 42.059 0.073 0.000 1.203 103 L HN 0.316 nan 8.230 nan 0.000 0.440 104 G N 0.142 109.001 108.800 0.098 0.000 2.553 104 G HA2 0.197 4.157 3.960 -0.000 0.000 0.278 104 G HA3 0.197 4.157 3.960 -0.000 0.000 0.278 104 G C 0.838 175.817 174.900 0.132 0.000 1.349 104 G CA 0.041 45.190 45.100 0.081 0.000 1.037 104 G HN 0.721 nan 8.290 nan 0.000 0.508 105 S N -0.675 115.091 115.700 0.110 0.000 2.522 105 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 105 S C 1.336 176.096 174.600 0.267 0.000 0.986 105 S CA 1.177 59.479 58.200 0.171 0.000 0.929 105 S CB -0.030 63.214 63.200 0.072 0.000 0.769 105 S HN 0.672 nan 8.310 nan 0.000 0.529 106 D N -0.706 119.817 120.400 0.206 0.000 2.349 106 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 106 D C 0.030 176.515 176.300 0.309 0.000 1.029 106 D CA -0.149 53.944 54.000 0.156 0.000 0.879 106 D CB -0.702 40.147 40.800 0.081 0.000 0.906 106 D HN 0.418 nan 8.370 nan 0.000 0.528 107 W N 0.097 121.429 121.300 0.053 0.000 2.560 107 W HA -0.222 4.438 4.660 -0.000 0.000 0.279 107 W C -0.117 176.506 176.519 0.172 0.000 1.090 107 W CA -0.522 56.879 57.345 0.094 0.000 0.535 107 W CB -2.021 27.385 29.460 -0.089 0.000 2.121 107 W HN 0.002 nan 8.180 nan 0.000 1.314 108 R N 0.891 121.568 120.500 0.294 0.000 2.490 108 R HA 0.407 4.747 4.340 -0.000 0.000 0.278 108 R C 0.338 176.725 176.300 0.145 0.000 1.069 108 R CA -1.170 55.049 56.100 0.198 0.000 1.080 108 R CB 0.410 30.784 30.300 0.123 0.000 1.030 108 R HN 0.036 nan 8.270 nan 0.000 0.491 109 L N 2.958 124.240 121.223 0.098 0.000 2.584 109 L HA -0.091 4.249 4.340 -0.000 0.000 0.272 109 L C 0.859 177.757 176.870 0.046 0.000 1.195 109 L CA 0.521 55.395 54.840 0.057 0.000 0.920 109 L CB 0.226 42.299 42.059 0.022 0.000 1.173 109 L HN 0.564 nan 8.230 nan 0.000 0.489 110 L N 4.733 125.984 121.223 0.048 0.000 2.316 110 L HA 0.373 4.713 4.340 -0.000 0.000 0.207 110 L C 0.642 177.511 176.870 -0.002 0.000 1.070 110 L CA 0.713 55.572 54.840 0.031 0.000 0.820 110 L CB -0.146 41.941 42.059 0.047 0.000 0.992 110 L HN 0.816 nan 8.230 nan 0.000 0.466 111 R N -1.645 118.854 120.500 -0.003 0.000 2.633 111 R HA 0.496 4.836 4.340 -0.000 0.000 0.255 111 R C -0.930 175.320 176.300 -0.084 0.000 1.106 111 R CA -0.089 55.953 56.100 -0.098 0.000 0.959 111 R CB 0.794 30.985 30.300 -0.182 0.000 1.259 111 R HN 0.097 nan 8.270 nan 0.000 0.453 112 G N 1.903 110.615 108.800 -0.146 0.000 2.434 112 G HA2 0.598 4.558 3.960 -0.000 0.000 0.330 112 G HA3 0.598 4.558 3.960 -0.000 0.000 0.330 112 G C -1.634 173.153 174.900 -0.188 0.000 1.155 112 G CA -0.238 44.838 45.100 -0.040 0.000 0.917 112 G HN 0.385 nan 8.290 nan 0.000 0.493 113 Y N -0.472 119.879 120.300 0.085 0.000 2.492 113 Y HA 0.639 5.189 4.550 -0.000 0.000 0.346 113 Y C -0.264 175.677 175.900 0.069 0.000 0.997 113 Y CA -0.946 57.197 58.100 0.072 0.000 1.025 113 Y CB 2.843 41.357 38.460 0.089 0.000 1.263 113 Y HN 0.405 nan 8.280 nan 0.000 0.454 114 L N 3.940 125.278 121.223 0.192 0.000 2.753 114 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 114 L C -1.974 174.941 176.870 0.076 0.000 0.958 114 L CA -0.156 54.720 54.840 0.059 0.000 0.955 114 L CB 1.605 43.680 42.059 0.027 0.000 1.317 114 L HN 0.856 nan 8.230 nan 0.000 0.436 115 Q N 3.959 123.717 119.800 -0.071 0.000 2.345 115 Q HA 0.603 4.943 4.340 -0.000 0.000 0.275 115 Q C -1.746 174.155 176.000 -0.165 0.000 1.063 115 Q CA -0.590 55.238 55.803 0.041 0.000 0.819 115 Q CB 3.331 32.115 28.738 0.076 0.000 1.356 115 Q HN 0.396 nan 8.270 nan 0.000 0.418 116 F N 0.622 120.719 119.950 0.245 0.000 2.532 116 F HA 0.804 5.331 4.527 -0.000 0.000 0.321 116 F C -0.159 175.800 175.800 0.264 0.000 1.089 116 F CA -0.803 57.357 58.000 0.267 0.000 0.926 116 F CB 2.015 41.220 39.000 0.342 0.000 1.168 116 F HN 0.595 nan 8.300 nan 0.000 0.459 117 A N 2.350 125.407 122.820 0.394 0.000 2.365 117 A HA 0.725 5.045 4.320 -0.000 0.000 0.318 117 A C -2.278 175.510 177.584 0.340 0.000 1.091 117 A CA -0.621 51.612 52.037 0.326 0.000 0.763 117 A CB 1.137 20.255 19.000 0.197 0.000 1.248 117 A HN 0.660 nan 8.150 nan 0.000 0.442 118 Y N 1.301 121.676 120.300 0.126 0.000 2.376 118 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 118 Y C 0.454 176.354 175.900 0.000 0.000 0.965 118 Y CA -0.949 57.152 58.100 0.003 0.000 1.078 118 Y CB 1.191 39.557 38.460 -0.158 0.000 1.193 118 Y HN 0.928 nan 8.280 nan 0.000 0.452 119 E N 3.452 123.403 120.200 -0.415 0.000 2.660 119 E HA -0.259 4.091 4.350 -0.000 0.000 0.260 119 E C 0.983 177.511 176.600 -0.120 0.000 1.122 119 E CA 1.296 57.490 56.400 -0.343 0.000 0.755 119 E CB -1.768 27.635 29.700 -0.495 0.000 1.345 119 E HN 1.345 nan 8.360 nan 0.000 0.421 120 G N -0.265 108.524 108.800 -0.019 0.000 2.136 120 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.242 120 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.242 120 G C 0.147 175.071 174.900 0.040 0.000 0.989 120 G CA 0.470 45.581 45.100 0.018 0.000 0.682 120 G HN 0.314 nan 8.290 nan 0.000 0.522 121 R N -0.008 120.535 120.500 0.073 0.000 2.621 121 R HA 0.426 4.766 4.340 -0.000 0.000 0.284 121 R C -0.972 175.435 176.300 0.177 0.000 0.998 121 R CA -0.965 55.194 56.100 0.098 0.000 0.895 121 R CB 0.985 31.327 30.300 0.070 0.000 1.195 121 R HN 0.097 nan 8.270 nan 0.000 0.450 122 D N 2.267 122.764 120.400 0.161 0.000 2.658 122 D HA -0.144 4.496 4.640 -0.000 0.000 0.230 122 D C -0.100 176.363 176.300 0.273 0.000 1.118 122 D CA 0.961 55.080 54.000 0.197 0.000 0.848 122 D CB 0.444 41.326 40.800 0.138 0.000 1.160 122 D HN 0.448 nan 8.370 nan 0.000 0.497 123 Y N 3.180 123.592 120.300 0.188 0.000 2.583 123 Y HA 0.384 4.934 4.550 -0.000 0.000 0.270 123 Y C 0.316 176.290 175.900 0.124 0.000 1.113 123 Y CA 0.101 58.306 58.100 0.176 0.000 1.307 123 Y CB 0.623 39.205 38.460 0.203 0.000 1.369 123 Y HN 0.437 nan 8.280 nan 0.000 0.506 124 I N 0.397 121.101 120.570 0.224 0.000 2.841 124 I HA 0.649 4.819 4.170 -0.000 0.000 0.298 124 I C -1.913 174.461 176.117 0.429 0.000 1.304 124 I CA -0.966 60.425 61.300 0.152 0.000 1.019 124 I CB 2.063 39.997 38.000 -0.111 0.000 1.282 124 I HN 0.149 nan 8.210 nan 0.000 0.432 125 A N 5.727 128.810 122.820 0.439 0.000 2.515 125 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 125 A C -1.850 176.017 177.584 0.472 0.000 1.059 125 A CA -0.535 51.767 52.037 0.442 0.000 0.698 125 A CB 1.666 20.817 19.000 0.251 0.000 1.289 125 A HN 0.649 nan 8.150 nan 0.000 0.404 126 L N 2.075 123.473 121.223 0.292 0.000 2.360 126 L HA 0.301 4.640 4.340 -0.000 0.000 0.276 126 L C 0.098 176.899 176.870 -0.116 0.000 1.121 126 L CA -0.109 54.618 54.840 -0.188 0.000 0.845 126 L CB -0.046 41.811 42.059 -0.337 0.000 1.143 126 L HN 0.702 nan 8.230 nan 0.000 0.452 127 N N 3.181 121.783 118.700 -0.163 0.000 2.371 127 N HA -0.050 4.690 4.740 -0.000 0.000 0.243 127 N C 0.791 176.220 175.510 -0.134 0.000 1.287 127 N CA -0.000 52.987 53.050 -0.104 0.000 0.911 127 N CB 0.326 38.763 38.487 -0.083 0.000 1.142 127 N HN 0.702 nan 8.380 nan 0.000 0.451 128 E N 0.081 120.211 120.200 -0.116 0.000 2.204 128 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 128 E C 0.370 176.901 176.600 -0.115 0.000 0.990 128 E CA 1.073 57.390 56.400 -0.139 0.000 0.821 128 E CB 0.084 29.710 29.700 -0.122 0.000 0.750 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N 0.180 120.521 120.400 -0.098 0.000 2.350 129 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 129 D C 1.084 177.326 176.300 -0.097 0.000 0.968 129 D CA 0.478 54.428 54.000 -0.083 0.000 0.894 129 D CB -0.352 40.408 40.800 -0.067 0.000 0.909 129 D HN 0.371 nan 8.370 nan 0.000 0.520 130 L N -1.761 119.379 121.223 -0.138 0.000 4.232 130 L HA -0.296 4.044 4.340 -0.000 0.000 0.415 130 L C 1.078 177.853 176.870 -0.159 0.000 1.168 130 L CA 0.843 55.595 54.840 -0.147 0.000 0.966 130 L CB -1.774 40.240 42.059 -0.075 0.000 2.052 130 L HN 0.171 nan 8.230 nan 0.000 0.887 131 K N -0.986 119.299 120.400 -0.191 0.000 2.556 131 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 131 K C 0.865 177.337 176.600 -0.214 0.000 1.423 131 K CA 0.977 57.179 56.287 -0.142 0.000 1.010 131 K CB 1.002 33.464 32.500 -0.064 0.000 1.409 131 K HN 0.455 nan 8.250 nan 0.000 0.538 132 T N -1.652 112.748 114.554 -0.256 0.000 2.942 132 T HA 0.537 4.887 4.350 -0.000 0.000 0.289 132 T C -0.989 173.508 174.700 -0.339 0.000 1.044 132 T CA -0.810 61.174 62.100 -0.194 0.000 1.023 132 T CB 1.202 70.047 68.868 -0.037 0.000 1.123 132 T HN 0.073 nan 8.240 nan 0.000 0.512 133 W N 0.237 121.593 121.300 0.093 0.000 2.666 133 W HA 0.568 5.228 4.660 -0.000 0.000 0.334 133 W C -0.211 176.335 176.519 0.045 0.000 1.051 133 W CA -0.731 56.672 57.345 0.097 0.000 1.224 133 W CB 1.984 31.518 29.460 0.122 0.000 1.405 133 W HN 0.578 nan 8.180 nan 0.000 0.513 134 T N 2.645 117.369 114.554 0.283 0.000 2.771 134 T HA 0.704 5.054 4.350 -0.000 0.000 0.281 134 T C -0.648 174.122 174.700 0.117 0.000 0.982 134 T CA -0.432 61.761 62.100 0.155 0.000 0.978 134 T CB 0.910 69.846 68.868 0.112 0.000 0.930 134 T HN 0.496 nan 8.240 nan 0.000 0.447 135 A N 1.835 124.668 122.820 0.021 0.000 2.476 135 A HA 0.746 5.066 4.320 -0.000 0.000 0.280 135 A C 0.770 178.300 177.584 -0.090 0.000 1.081 135 A CA -0.448 51.532 52.037 -0.095 0.000 0.753 135 A CB 0.812 19.679 19.000 -0.222 0.000 1.248 135 A HN 0.864 nan 8.150 nan 0.000 0.424 136 A N 1.791 124.574 122.820 -0.062 0.000 1.855 136 A HA 0.211 4.531 4.320 -0.000 0.000 0.213 136 A C 0.633 178.189 177.584 -0.048 0.000 1.195 136 A CA 1.024 53.044 52.037 -0.029 0.000 0.610 136 A CB -0.388 18.621 19.000 0.014 0.000 0.837 136 A HN 0.686 nan 8.150 nan 0.000 0.444 137 D N 0.286 120.654 120.400 -0.053 0.000 2.443 137 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 137 D C 1.326 177.564 176.300 -0.103 0.000 1.136 137 D CA -0.076 53.914 54.000 -0.017 0.000 0.879 137 D CB 0.431 41.297 40.800 0.109 0.000 1.195 137 D HN 0.054 nan 8.370 nan 0.000 0.443 138 M N 1.596 121.149 119.600 -0.078 0.000 2.106 138 M HA -0.200 4.279 4.480 -0.000 0.000 0.259 138 M C 1.943 178.112 176.300 -0.217 0.000 1.068 138 M CA 1.401 56.626 55.300 -0.126 0.000 1.100 138 M CB -1.430 31.118 32.600 -0.087 0.000 1.351 138 M HN 0.518 nan 8.290 nan 0.000 0.404 139 A N -0.307 122.353 122.820 -0.266 0.000 2.015 139 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 139 A C 2.330 179.659 177.584 -0.425 0.000 1.163 139 A CA 1.591 53.359 52.037 -0.448 0.000 0.646 139 A CB -0.707 17.738 19.000 -0.925 0.000 0.806 139 A HN 0.495 nan 8.150 nan 0.000 0.448 140 A N -1.156 121.430 122.820 -0.391 0.000 2.167 140 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 140 A C 1.932 179.186 177.584 -0.549 0.000 1.151 140 A CA 1.049 52.688 52.037 -0.664 0.000 0.735 140 A CB -0.249 18.212 19.000 -0.898 0.000 0.802 140 A HN 0.444 nan 8.150 nan 0.000 0.467 141 Q N -0.025 119.531 119.800 -0.406 0.000 2.167 141 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 141 Q C 1.916 177.696 176.000 -0.367 0.000 0.970 141 Q CA 1.191 56.798 55.803 -0.328 0.000 0.855 141 Q CB -0.522 28.076 28.738 -0.233 0.000 0.911 141 Q HN 0.778 nan 8.270 nan 0.000 0.438 142 I N 0.436 120.725 120.570 -0.467 0.000 2.163 142 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 142 I C 2.159 177.991 176.117 -0.475 0.000 1.085 142 I CA 1.556 62.553 61.300 -0.506 0.000 1.347 142 I CB -0.526 36.976 38.000 -0.830 0.000 1.044 142 I HN 0.127 nan 8.210 nan 0.000 0.408 143 T N 0.126 114.343 114.554 -0.561 0.000 2.777 143 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 143 T C 2.060 176.272 174.700 -0.813 0.000 1.040 143 T CA 1.014 62.697 62.100 -0.695 0.000 1.141 143 T CB -0.247 68.180 68.868 -0.736 0.000 0.868 143 T HN 0.269 nan 8.240 nan 0.000 0.444 144 R N 1.005 121.131 120.500 -0.624 0.000 2.091 144 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 144 R C 2.529 178.670 176.300 -0.264 0.000 1.136 144 R CA 1.387 57.209 56.100 -0.463 0.000 0.959 144 R CB -0.130 30.005 30.300 -0.275 0.000 0.856 144 R HN 0.319 nan 8.270 nan 0.000 0.437 145 R N 0.257 120.629 120.500 -0.214 0.000 2.075 145 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 145 R C 2.445 178.712 176.300 -0.055 0.000 1.126 145 R CA 1.613 57.650 56.100 -0.105 0.000 0.963 145 R CB -0.206 30.026 30.300 -0.114 0.000 0.858 145 R HN 0.181 nan 8.270 nan 0.000 0.435 146 K N -0.149 120.197 120.400 -0.091 0.000 2.057 146 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 146 K C 1.548 178.274 176.600 0.210 0.000 1.049 146 K CA 1.462 57.769 56.287 0.033 0.000 0.931 146 K CB -0.032 32.475 32.500 0.012 0.000 0.714 146 K HN 0.147 nan 8.250 nan 0.000 0.440 147 W N 1.601 122.791 121.300 -0.184 0.000 2.476 147 W HA 0.050 4.710 4.660 -0.000 0.000 0.281 147 W C 1.777 178.295 176.519 -0.002 0.000 1.230 147 W CA 0.391 57.623 57.345 -0.188 0.000 1.287 147 W CB -0.452 28.648 29.460 -0.601 0.000 1.108 147 W HN 0.241 nan 8.180 nan 0.000 0.567 148 E N -0.135 120.200 120.200 0.225 0.000 2.110 148 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 148 E C 1.949 178.662 176.600 0.190 0.000 0.988 148 E CA 1.341 57.904 56.400 0.272 0.000 0.804 148 E CB -0.113 29.707 29.700 0.201 0.000 0.745 148 E HN 0.150 nan 8.360 nan 0.000 0.458 149 Q N 0.094 119.974 119.800 0.133 0.000 2.123 149 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 149 Q C 1.979 178.032 176.000 0.089 0.000 0.966 149 Q CA 1.571 57.428 55.803 0.090 0.000 0.845 149 Q CB 0.183 28.956 28.738 0.059 0.000 0.907 149 Q HN 0.208 nan 8.270 nan 0.000 0.439 150 S N -1.820 113.941 115.700 0.103 0.000 2.593 150 S HA 0.228 4.698 4.470 -0.000 0.000 0.217 150 S C 1.218 175.863 174.600 0.075 0.000 0.966 150 S CA 0.239 58.480 58.200 0.068 0.000 0.914 150 S CB 0.226 63.452 63.200 0.043 0.000 0.776 150 S HN 0.486 nan 8.310 nan 0.000 0.523 151 G N 0.962 109.841 108.800 0.131 0.000 2.221 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 151 G C 0.866 175.867 174.900 0.168 0.000 1.041 151 G CA 0.170 45.359 45.100 0.149 0.000 0.807 151 G HN 1.103 nan 8.290 nan 0.000 0.502 152 A N -0.429 122.521 122.820 0.217 0.000 1.972 152 A HA 0.353 4.673 4.320 -0.000 0.000 0.219 152 A C 2.795 180.662 177.584 0.471 0.000 1.169 152 A CA 2.251 54.398 52.037 0.184 0.000 0.635 152 A CB -0.598 18.419 19.000 0.028 0.000 0.810 152 A HN 1.861 nan 8.150 nan 0.000 0.446 153 A N 0.002 123.196 122.820 0.623 0.000 1.933 153 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 153 A C 1.840 179.565 177.584 0.235 0.000 1.175 153 A CA 1.876 54.161 52.037 0.414 0.000 0.628 153 A CB -0.472 18.592 19.000 0.106 0.000 0.814 153 A HN 0.536 nan 8.150 nan 0.000 0.444 154 E N -1.209 119.098 120.200 0.179 0.000 2.118 154 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 154 E C 1.809 178.467 176.600 0.096 0.000 0.992 154 E CA 1.566 58.031 56.400 0.109 0.000 0.804 154 E CB -0.384 29.369 29.700 0.087 0.000 0.741 154 E HN 0.932 nan 8.360 nan 0.000 0.458 155 H N -1.068 117.981 119.070 -0.033 0.000 2.326 155 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 155 H C 1.436 176.693 175.328 -0.120 0.000 1.081 155 H CA 1.546 57.504 56.048 -0.149 0.000 1.334 155 H CB -0.147 29.417 29.762 -0.330 0.000 1.385 155 H HN 0.160 nan 8.280 nan 0.000 0.504 156 Y N 0.960 121.349 120.300 0.148 0.000 2.224 156 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 156 Y C 2.719 178.667 175.900 0.079 0.000 1.146 156 Y CA 1.586 59.753 58.100 0.111 0.000 1.182 156 Y CB -0.324 38.264 38.460 0.214 0.000 0.983 156 Y HN 0.255 nan 8.280 nan 0.000 0.524 157 K N 0.376 120.881 120.400 0.175 0.000 2.097 157 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 157 K C 2.261 178.883 176.600 0.036 0.000 1.050 157 K CA 1.090 57.427 56.287 0.083 0.000 0.938 157 K CB -0.265 32.261 32.500 0.043 0.000 0.718 157 K HN 0.234 nan 8.250 nan 0.000 0.442 158 A N 0.567 123.392 122.820 0.007 0.000 1.877 158 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 158 A C 2.059 179.627 177.584 -0.027 0.000 1.186 158 A CA 1.456 53.478 52.037 -0.025 0.000 0.620 158 A CB -0.967 18.003 19.000 -0.049 0.000 0.822 158 A HN 0.596 nan 8.150 nan 0.000 0.443 159 Y N 0.674 120.892 120.300 -0.136 0.000 2.097 159 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 159 Y C 1.933 177.829 175.900 -0.007 0.000 1.152 159 Y CA 2.129 60.171 58.100 -0.096 0.000 1.136 159 Y CB -0.491 37.897 38.460 -0.120 0.000 0.975 159 Y HN 0.202 nan 8.280 nan 0.000 0.498 160 L N -0.029 121.149 121.223 -0.074 0.000 2.131 160 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 160 L C 2.227 179.007 176.870 -0.150 0.000 1.092 160 L CA 1.775 56.540 54.840 -0.125 0.000 0.759 160 L CB -0.429 41.684 42.059 0.089 0.000 0.903 160 L HN 0.310 nan 8.230 nan 0.000 0.435 161 E N -0.843 119.294 120.200 -0.105 0.000 2.340 161 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 161 E C 1.748 178.284 176.600 -0.106 0.000 0.996 161 E CA 0.505 56.856 56.400 -0.081 0.000 0.869 161 E CB 0.237 29.912 29.700 -0.042 0.000 0.835 161 E HN 0.505 nan 8.360 nan 0.000 0.493 162 G N 1.109 109.830 108.800 -0.132 0.000 2.601 162 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 162 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 162 G C 1.022 175.852 174.900 -0.116 0.000 2.067 162 G CA -0.096 44.945 45.100 -0.098 0.000 0.774 162 G HN 0.008 nan 8.290 nan 0.000 0.729 163 E N -0.457 119.683 120.200 -0.100 0.000 2.097 163 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 163 E C 2.407 178.972 176.600 -0.059 0.000 1.000 163 E CA 1.265 57.684 56.400 0.031 0.000 0.804 163 E CB -0.326 29.389 29.700 0.024 0.000 0.740 163 E HN 0.325 nan 8.360 nan 0.000 0.454 164 c N 0.455 118.758 118.600 -0.495 0.000 2.429 164 c HA -0.112 4.458 4.570 -0.000 0.000 0.277 164 c C 2.678 176.684 174.090 -0.139 0.000 1.262 164 c CA 0.642 56.751 56.329 -0.366 0.000 1.733 164 c CB -0.744 41.415 42.510 -0.583 0.000 2.010 164 c HN 0.224 nan 8.230 nan 0.000 0.483 165 V N 0.554 120.342 119.914 -0.211 0.000 2.244 165 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 165 V C 2.418 178.220 176.094 -0.486 0.000 1.042 165 V CA 2.535 64.653 62.300 -0.303 0.000 1.006 165 V CB -0.867 30.781 31.823 -0.292 0.000 0.641 165 V HN 0.534 nan 8.190 nan 0.000 0.446 166 E N -1.103 118.875 120.200 -0.371 0.000 2.110 166 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 166 E C 1.942 178.283 176.600 -0.432 0.000 0.988 166 E CA 1.801 57.958 56.400 -0.405 0.000 0.804 166 E CB -0.207 29.349 29.700 -0.240 0.000 0.745 166 E HN 0.712 nan 8.360 nan 0.000 0.458 167 W N -0.053 121.074 121.300 -0.290 0.000 2.453 167 W HA -0.015 4.645 4.660 -0.000 0.000 0.289 167 W C 1.966 178.124 176.519 -0.601 0.000 1.215 167 W CA 0.070 57.152 57.345 -0.439 0.000 1.297 167 W CB -0.462 28.839 29.460 -0.265 0.000 1.113 167 W HN 0.121 nan 8.180 nan 0.000 0.551 168 L N 0.081 121.241 121.223 -0.106 0.000 2.012 168 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 168 L C 2.229 178.990 176.870 -0.181 0.000 1.073 168 L CA 2.149 56.946 54.840 -0.070 0.000 0.748 168 L CB -1.415 40.619 42.059 -0.041 0.000 0.891 168 L HN 0.161 nan 8.230 nan 0.000 0.431 169 H N -0.996 117.908 119.070 -0.277 0.000 2.289 169 H HA -0.230 4.326 4.556 -0.000 0.000 0.296 169 H C 2.362 177.569 175.328 -0.202 0.000 1.091 169 H CA 1.432 57.350 56.048 -0.217 0.000 1.274 169 H CB -0.014 29.736 29.762 -0.019 0.000 1.364 169 H HN 0.310 nan 8.280 nan 0.000 0.490 170 R N 0.500 120.886 120.500 -0.190 0.000 2.096 170 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 170 R C 1.598 177.821 176.300 -0.129 0.000 1.127 170 R CA 1.528 57.472 56.100 -0.260 0.000 0.968 170 R CB -0.111 29.846 30.300 -0.573 0.000 0.861 170 R HN 0.338 nan 8.270 nan 0.000 0.440 171 Y N 0.583 120.845 120.300 -0.065 0.000 2.337 171 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 171 Y C 2.114 177.762 175.900 -0.420 0.000 1.123 171 Y CA 0.569 58.601 58.100 -0.112 0.000 1.201 171 Y CB -0.440 37.985 38.460 -0.059 0.000 1.011 171 Y HN 0.003 nan 8.280 nan 0.000 0.545 172 L N -0.234 120.826 121.223 -0.271 0.000 2.056 172 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 172 L C 2.310 179.052 176.870 -0.213 0.000 1.078 172 L CA 1.452 56.045 54.840 -0.413 0.000 0.749 172 L CB -0.502 41.127 42.059 -0.717 0.000 0.901 172 L HN 0.082 nan 8.230 nan 0.000 0.433 173 K N -0.037 120.326 120.400 -0.060 0.000 2.063 173 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 173 K C 1.930 178.503 176.600 -0.044 0.000 1.048 173 K CA 1.555 57.844 56.287 0.003 0.000 0.928 173 K CB -0.150 32.368 32.500 0.030 0.000 0.713 173 K HN 0.254 nan 8.250 nan 0.000 0.442 174 N N -0.232 118.440 118.700 -0.046 0.000 2.244 174 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 174 N C 0.823 176.316 175.510 -0.028 0.000 1.016 174 N CA 1.143 54.213 53.050 0.035 0.000 0.866 174 N CB 0.120 38.738 38.487 0.218 0.000 0.980 174 N HN 0.197 nan 8.380 nan 0.000 0.430 175 G N 0.273 108.870 108.800 -0.338 0.000 4.782 175 G HA2 0.081 4.041 3.960 -0.000 0.000 0.327 175 G HA3 0.081 4.041 3.960 -0.000 0.000 0.327 175 G C 0.445 175.118 174.900 -0.377 0.000 1.466 175 G CA -0.421 44.401 45.100 -0.464 0.000 1.017 175 G HN 0.025 nan 8.290 nan 0.000 0.543 176 N N 1.378 119.972 118.700 -0.176 0.000 2.300 176 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 176 N C 2.259 177.731 175.510 -0.063 0.000 1.016 176 N CA 0.992 53.980 53.050 -0.102 0.000 0.876 176 N CB 0.409 38.875 38.487 -0.035 0.000 0.979 176 N HN 0.422 nan 8.380 nan 0.000 0.432 177 A N -0.732 122.059 122.820 -0.050 0.000 2.169 177 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 177 A C 1.798 179.370 177.584 -0.019 0.000 1.153 177 A CA 0.921 52.948 52.037 -0.016 0.000 0.756 177 A CB -0.171 18.831 19.000 0.004 0.000 0.813 177 A HN 0.252 nan 8.150 nan 0.000 0.471 178 T N -0.852 113.664 114.554 -0.064 0.000 3.044 178 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 178 T C 1.187 175.847 174.700 -0.066 0.000 1.081 178 T CA 0.570 62.641 62.100 -0.047 0.000 1.040 178 T CB 0.049 68.912 68.868 -0.007 0.000 0.962 178 T HN 0.285 nan 8.240 nan 0.000 0.506 179 L N -0.325 120.840 121.223 -0.096 0.000 2.878 179 L HA 0.363 4.703 4.340 -0.000 0.000 0.253 179 L C 0.207 177.112 176.870 0.058 0.000 1.135 179 L CA 0.032 54.847 54.840 -0.042 0.000 0.943 179 L CB 0.437 42.391 42.059 -0.175 0.000 1.307 179 L HN 0.097 nan 8.230 nan 0.000 0.545 180 L N 1.548 122.799 121.223 0.048 0.000 2.821 180 L HA 0.175 4.515 4.340 -0.000 0.000 0.239 180 L C 0.426 177.355 176.870 0.097 0.000 1.391 180 L CA 0.735 55.629 54.840 0.090 0.000 1.231 180 L CB -1.000 41.102 42.059 0.071 0.000 1.598 180 L HN 0.102 nan 8.230 nan 0.000 0.428 181 R N 0.055 120.635 120.500 0.134 0.000 2.483 181 R HA 0.603 4.943 4.340 -0.000 0.000 0.303 181 R C -0.969 175.500 176.300 0.283 0.000 0.987 181 R CA -0.269 55.926 56.100 0.159 0.000 0.881 181 R CB 1.218 31.576 30.300 0.097 0.000 1.177 181 R HN 0.224 nan 8.270 nan 0.000 0.451 182 T N 0.633 115.342 114.554 0.259 0.000 2.906 182 T HA 0.311 4.661 4.350 -0.000 0.000 0.302 182 T C -0.888 173.989 174.700 0.295 0.000 1.002 182 T CA -1.037 61.264 62.100 0.334 0.000 0.988 182 T CB 1.264 70.273 68.868 0.235 0.000 0.972 182 T HN 0.464 nan 8.240 nan 0.000 0.447 183 D N 3.141 123.748 120.400 0.344 0.000 2.312 183 D HA 0.307 4.947 4.640 -0.000 0.000 0.252 183 D C 0.135 176.562 176.300 0.212 0.000 1.150 183 D CA -0.120 54.025 54.000 0.241 0.000 0.870 183 D CB 1.595 42.524 40.800 0.214 0.000 1.153 183 D HN 0.510 nan 8.370 nan 0.000 0.457 184 S N 2.845 118.632 115.700 0.146 0.000 2.580 184 S HA 0.285 4.755 4.470 -0.000 0.000 0.274 184 S C -2.069 172.560 174.600 0.049 0.000 1.329 184 S CA -1.042 57.207 58.200 0.083 0.000 1.036 184 S CB 0.962 64.218 63.200 0.093 0.000 0.919 184 S HN 0.369 nan 8.310 nan 0.000 0.515 185 P HA 0.211 nan 4.420 nan 0.000 0.271 185 P C -1.124 176.230 177.300 0.089 0.000 1.216 185 P CA -0.329 62.814 63.100 0.072 0.000 0.776 185 P CB 0.448 32.089 31.700 -0.098 0.000 0.881 186 K N 1.592 122.080 120.400 0.146 0.000 2.213 186 K HA 0.653 4.973 4.320 -0.000 0.000 0.270 186 K C -0.262 176.459 176.600 0.201 0.000 1.002 186 K CA -0.565 55.801 56.287 0.132 0.000 0.868 186 K CB 1.561 34.125 32.500 0.106 0.000 1.093 186 K HN 0.472 nan 8.250 nan 0.000 0.454 187 A N 3.178 126.106 122.820 0.180 0.000 2.350 187 A HA 0.594 4.914 4.320 -0.000 0.000 0.324 187 A C -1.095 176.674 177.584 0.307 0.000 1.118 187 A CA -0.691 51.488 52.037 0.236 0.000 0.783 187 A CB 0.629 19.691 19.000 0.104 0.000 1.236 187 A HN 0.886 nan 8.150 nan 0.000 0.457 188 H N -0.587 118.608 119.070 0.209 0.000 2.946 188 H HA 0.771 5.327 4.556 -0.000 0.000 0.365 188 H C -1.925 173.606 175.328 0.339 0.000 1.197 188 H CA -1.335 54.841 56.048 0.214 0.000 1.131 188 H CB 0.949 30.804 29.762 0.155 0.000 1.849 188 H HN 0.381 nan 8.280 nan 0.000 0.555 189 V N 1.993 122.096 119.914 0.314 0.000 2.495 189 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 189 V C 0.308 176.691 176.094 0.481 0.000 1.031 189 V CA -0.444 62.090 62.300 0.390 0.000 0.871 189 V CB 1.520 33.654 31.823 0.519 0.000 0.988 189 V HN 1.057 nan 8.190 nan 0.000 0.432 190 T N 0.914 115.693 114.554 0.376 0.000 2.925 190 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 190 T C -0.697 173.963 174.700 -0.067 0.000 1.021 190 T CA -0.653 61.602 62.100 0.258 0.000 1.042 190 T CB 1.590 70.664 68.868 0.344 0.000 1.037 190 T HN 0.786 nan 8.240 nan 0.000 0.481 191 H N 0.165 118.867 119.070 -0.613 0.000 2.489 191 H HA 0.580 5.136 4.556 -0.000 0.000 0.343 191 H C -1.239 173.597 175.328 -0.819 0.000 1.086 191 H CA -0.662 54.873 56.048 -0.855 0.000 1.198 191 H CB 0.955 29.812 29.762 -1.509 0.000 1.490 191 H HN 0.837 nan 8.280 nan 0.000 0.504 192 H N 4.161 122.996 119.070 -0.392 0.000 2.856 192 H HA 0.255 4.811 4.556 -0.000 0.000 0.355 192 H C -2.531 172.660 175.328 -0.229 0.000 1.079 192 H CA -1.932 53.999 56.048 -0.195 0.000 1.240 192 H CB 1.663 31.313 29.762 -0.187 0.000 1.701 192 H HN 0.597 nan 8.280 nan 0.000 0.527 193 P HA 0.090 nan 4.420 nan 0.000 0.267 193 P C -0.718 176.550 177.300 -0.054 0.000 1.201 193 P CA -0.000 63.085 63.100 -0.024 0.000 0.775 193 P CB 0.594 32.301 31.700 0.011 0.000 0.854 194 R N 1.328 121.784 120.500 -0.074 0.000 3.262 194 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 194 R C -1.159 175.095 176.300 -0.076 0.000 1.147 194 R CA -0.254 55.795 56.100 -0.085 0.000 1.189 194 R CB 0.080 30.303 30.300 -0.129 0.000 1.271 194 R HN 0.506 nan 8.270 nan 0.000 0.447 195 S N 2.319 117.985 115.700 -0.056 0.000 3.650 195 S HA -0.228 4.242 4.470 -0.000 0.000 0.800 195 S C -0.615 173.959 174.600 -0.043 0.000 1.435 195 S CA 0.771 58.941 58.200 -0.050 0.000 1.244 195 S CB -0.015 63.148 63.200 -0.061 0.000 0.437 195 S HN 0.827 nan 8.310 nan 0.000 0.571 196 K N 1.405 121.785 120.400 -0.034 0.000 2.383 196 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 196 K C 1.283 177.865 176.600 -0.031 0.000 1.051 196 K CA 0.820 57.091 56.287 -0.026 0.000 0.974 196 K CB -0.407 32.082 32.500 -0.019 0.000 0.968 196 K HN 1.590 nan 8.250 nan 0.000 0.475 197 G N 3.142 111.926 108.800 -0.027 0.000 2.179 197 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 197 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 197 G C -0.374 174.496 174.900 -0.049 0.000 1.010 197 G CA 0.506 45.590 45.100 -0.027 0.000 0.736 197 G HN 0.656 nan 8.290 nan 0.000 0.513 198 E N -1.498 118.659 120.200 -0.072 0.000 2.343 198 E HA 0.609 4.958 4.350 -0.000 0.000 0.278 198 E C -0.179 176.325 176.600 -0.161 0.000 0.910 198 E CA -0.526 55.803 56.400 -0.120 0.000 0.757 198 E CB 3.110 32.740 29.700 -0.117 0.000 1.218 198 E HN 0.807 nan 8.360 nan 0.000 0.435 199 V N -0.901 118.863 119.914 -0.251 0.000 3.001 199 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 199 V C -0.449 175.407 176.094 -0.398 0.000 1.099 199 V CA -0.611 61.472 62.300 -0.362 0.000 0.989 199 V CB 2.026 33.478 31.823 -0.619 0.000 1.040 199 V HN 0.602 nan 8.190 nan 0.000 0.434 200 T N 4.491 118.822 114.554 -0.371 0.000 2.767 200 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 200 T C -0.281 174.190 174.700 -0.381 0.000 0.963 200 T CA -0.149 61.746 62.100 -0.342 0.000 1.019 200 T CB 0.699 69.416 68.868 -0.251 0.000 0.923 200 T HN 0.616 nan 8.240 nan 0.000 0.468 201 L N 3.696 124.658 121.223 -0.434 0.000 2.287 201 L HA 0.572 4.912 4.340 -0.000 0.000 0.287 201 L C 0.341 177.150 176.870 -0.102 0.000 1.022 201 L CA -0.791 53.855 54.840 -0.324 0.000 0.814 201 L CB 1.306 43.046 42.059 -0.532 0.000 1.217 201 L HN 0.430 nan 8.230 nan 0.000 0.420 202 R N 2.852 123.409 120.500 0.095 0.000 2.272 202 R HA 0.302 4.642 4.340 -0.000 0.000 0.323 202 R C -0.904 175.513 176.300 0.194 0.000 1.002 202 R CA -0.322 55.788 56.100 0.016 0.000 0.900 202 R CB 0.954 31.062 30.300 -0.320 0.000 1.151 202 R HN 0.666 nan 8.270 nan 0.000 0.507 203 c N 6.527 125.358 118.600 0.386 0.000 2.624 203 c HA 0.313 4.883 4.570 -0.000 0.000 0.397 203 c C -0.586 173.527 174.090 0.038 0.000 1.331 203 c CA -0.469 55.944 56.329 0.140 0.000 1.716 203 c CB -0.997 41.375 42.510 -0.230 0.000 2.452 203 c HN 0.823 nan 8.230 nan 0.000 0.586 204 W N 4.235 125.541 121.300 0.011 0.000 2.496 204 W HA 0.581 5.241 4.660 -0.000 0.000 0.327 204 W C 0.043 176.649 176.519 0.145 0.000 1.086 204 W CA -0.433 56.971 57.345 0.099 0.000 1.222 204 W CB 1.119 30.532 29.460 -0.079 0.000 1.304 204 W HN 0.838 nan 8.180 nan 0.000 0.547 205 A N 4.458 127.557 122.820 0.465 0.000 2.330 205 A HA 0.884 5.204 4.320 -0.000 0.000 0.313 205 A C -1.379 176.570 177.584 0.608 0.000 1.124 205 A CA -0.624 51.654 52.037 0.401 0.000 0.774 205 A CB 0.687 19.773 19.000 0.144 0.000 1.198 205 A HN 0.693 nan 8.150 nan 0.000 0.465 206 L N 1.320 122.851 121.223 0.512 0.000 2.388 206 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 206 L C 1.086 178.131 176.870 0.292 0.000 0.998 206 L CA -0.269 54.803 54.840 0.387 0.000 0.817 206 L CB 2.155 44.386 42.059 0.285 0.000 1.338 206 L HN 1.269 nan 8.230 nan 0.000 0.414 207 G N 1.947 110.814 108.800 0.112 0.000 2.221 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 207 G C -0.357 174.609 174.900 0.110 0.000 1.041 207 G CA 0.592 45.725 45.100 0.055 0.000 0.807 207 G HN 0.556 nan 8.290 nan 0.000 0.502 208 F N -1.220 118.790 119.950 0.101 0.000 2.425 208 F HA 0.853 5.380 4.527 -0.000 0.000 0.331 208 F C -0.301 175.667 175.800 0.279 0.000 1.085 208 F CA -2.753 55.263 58.000 0.026 0.000 1.028 208 F CB 1.268 40.094 39.000 -0.290 0.000 1.177 208 F HN 0.184 nan 8.300 nan 0.000 0.487 209 Y N 3.574 124.092 120.300 0.364 0.000 2.479 209 Y HA 0.600 5.150 4.550 -0.000 0.000 0.338 209 Y C -3.007 173.196 175.900 0.505 0.000 1.055 209 Y CA -2.597 55.763 58.100 0.434 0.000 1.023 209 Y CB 2.464 41.095 38.460 0.285 0.000 1.287 209 Y HN 0.474 nan 8.280 nan 0.000 0.447 210 P HA 0.312 nan 4.420 nan 0.000 0.297 210 P C -0.206 177.097 177.300 0.004 0.000 1.303 210 P CA 0.237 62.896 63.100 -0.734 0.000 0.753 210 P CB 0.817 32.043 31.700 -0.791 0.000 1.281 211 A N -1.233 121.351 122.820 -0.394 0.000 2.066 211 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 211 A C 0.173 177.740 177.584 -0.028 0.000 1.157 211 A CA 0.964 52.685 52.037 -0.526 0.000 0.670 211 A CB -1.577 16.590 19.000 -1.389 0.000 0.804 211 A HN 0.542 nan 8.150 nan 0.000 0.453 212 D N -0.466 119.876 120.400 -0.096 0.000 2.401 212 D HA 0.490 5.130 4.640 -0.000 0.000 0.254 212 D C -0.374 175.902 176.300 -0.040 0.000 1.192 212 D CA 0.778 54.724 54.000 -0.091 0.000 0.885 212 D CB 0.952 41.661 40.800 -0.152 0.000 1.147 212 D HN 0.355 nan 8.370 nan 0.000 0.478 213 I N 0.795 121.329 120.570 -0.059 0.000 2.947 213 I HA 0.312 4.482 4.170 -0.000 0.000 0.301 213 I C -1.362 174.713 176.117 -0.070 0.000 1.453 213 I CA -0.405 60.839 61.300 -0.093 0.000 0.984 213 I CB 2.272 40.050 38.000 -0.369 0.000 1.333 213 I HN 0.254 nan 8.210 nan 0.000 0.475 214 T N 5.695 120.238 114.554 -0.019 0.000 2.916 214 T HA 0.622 4.972 4.350 -0.000 0.000 0.298 214 T C -1.327 173.426 174.700 0.088 0.000 1.031 214 T CA -0.456 61.657 62.100 0.022 0.000 0.993 214 T CB 1.746 70.606 68.868 -0.013 0.000 1.045 214 T HN 0.158 nan 8.240 nan 0.000 0.454 215 L N 3.438 124.679 121.223 0.030 0.000 2.365 215 L HA 0.788 5.128 4.340 -0.000 0.000 0.273 215 L C 0.478 177.361 176.870 0.021 0.000 1.000 215 L CA -0.385 54.449 54.840 -0.009 0.000 0.819 215 L CB 1.749 43.773 42.059 -0.058 0.000 1.284 215 L HN 0.958 nan 8.230 nan 0.000 0.418 216 T N -1.898 112.657 114.554 0.002 0.000 2.906 216 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 216 T C -1.106 173.575 174.700 -0.031 0.000 1.075 216 T CA -0.751 61.385 62.100 0.060 0.000 1.005 216 T CB 1.309 70.264 68.868 0.146 0.000 1.136 216 T HN 0.339 nan 8.240 nan 0.000 0.498 217 W N 0.586 121.949 121.300 0.104 0.000 2.689 217 W HA 0.621 5.281 4.660 -0.000 0.000 0.340 217 W C -0.077 176.520 176.519 0.131 0.000 1.060 217 W CA -0.630 56.789 57.345 0.124 0.000 1.218 217 W CB 2.135 31.669 29.460 0.124 0.000 1.410 217 W HN 0.662 nan 8.180 nan 0.000 0.528 218 Q N 3.023 123.085 119.800 0.437 0.000 2.397 218 Q HA 0.714 5.054 4.340 -0.000 0.000 0.275 218 Q C -1.292 174.816 176.000 0.181 0.000 1.090 218 Q CA -1.306 54.648 55.803 0.251 0.000 0.809 218 Q CB 3.231 32.054 28.738 0.142 0.000 1.362 218 Q HN 0.594 nan 8.270 nan 0.000 0.431 219 L N 0.450 121.666 121.223 -0.011 0.000 2.371 219 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 219 L C -0.274 176.466 176.870 -0.217 0.000 1.006 219 L CA -0.197 54.405 54.840 -0.397 0.000 0.818 219 L CB 1.923 43.549 42.059 -0.722 0.000 1.354 219 L HN 0.847 nan 8.230 nan 0.000 0.415 220 N N 1.676 120.225 118.700 -0.252 0.000 2.758 220 N HA -0.234 4.506 4.740 -0.000 0.000 0.245 220 N C 0.532 176.005 175.510 -0.063 0.000 1.059 220 N CA 2.057 55.030 53.050 -0.129 0.000 0.900 220 N CB -0.602 37.826 38.487 -0.098 0.000 1.145 220 N HN 1.195 nan 8.380 nan 0.000 0.590 221 G N -1.264 107.507 108.800 -0.047 0.000 4.142 221 G HA2 0.004 3.964 3.960 -0.000 0.000 0.131 221 G HA3 0.004 3.964 3.960 -0.000 0.000 0.131 221 G C -1.433 173.473 174.900 0.009 0.000 2.153 221 G CA 0.048 45.140 45.100 -0.013 0.000 0.993 221 G HN 0.519 nan 8.290 nan 0.000 0.294 222 E N 0.625 120.836 120.200 0.019 0.000 2.388 222 E HA 0.454 4.804 4.350 -0.000 0.000 0.282 222 E C -0.567 176.067 176.600 0.058 0.000 1.026 222 E CA -0.237 56.188 56.400 0.043 0.000 0.820 222 E CB 2.099 31.820 29.700 0.035 0.000 1.226 222 E HN 1.011 nan 8.360 nan 0.000 0.432 223 E N 1.292 121.541 120.200 0.080 0.000 8.367 223 E HA -0.226 4.124 4.350 -0.000 0.000 0.467 223 E C -1.729 174.938 176.600 0.112 0.000 0.968 223 E CA 0.316 56.769 56.400 0.088 0.000 1.684 223 E CB -0.204 29.530 29.700 0.057 0.000 0.997 223 E HN 0.552 nan 8.360 nan 0.000 0.275 224 L N 4.356 125.654 121.223 0.126 0.000 2.338 224 L HA 0.195 4.535 4.340 -0.000 0.000 0.264 224 L C 0.965 177.902 176.870 0.111 0.000 1.502 224 L CA 0.621 55.541 54.840 0.133 0.000 0.751 224 L CB 0.485 42.663 42.059 0.199 0.000 0.926 224 L HN 0.737 nan 8.230 nan 0.000 0.528 225 T N -1.200 113.399 114.554 0.075 0.000 2.614 225 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 225 T C 0.808 175.536 174.700 0.048 0.000 1.055 225 T CA 1.166 63.299 62.100 0.055 0.000 1.162 225 T CB -0.067 68.822 68.868 0.035 0.000 0.863 225 T HN 0.496 nan 8.240 nan 0.000 0.414 226 Q N 1.930 121.753 119.800 0.039 0.000 2.332 226 Q HA -0.035 4.305 4.340 -0.000 0.000 0.263 226 Q C -0.389 175.625 176.000 0.023 0.000 0.979 226 Q CA 0.356 56.174 55.803 0.026 0.000 0.885 226 Q CB 0.328 29.078 28.738 0.019 0.000 1.218 226 Q HN 0.387 nan 8.270 nan 0.000 0.405 227 D N 1.902 122.311 120.400 0.015 0.000 2.983 227 D HA -0.228 4.412 4.640 -0.000 0.000 0.225 227 D C -0.095 176.208 176.300 0.004 0.000 1.174 227 D CA 0.912 54.915 54.000 0.005 0.000 0.831 227 D CB -0.753 40.042 40.800 -0.008 0.000 1.104 227 D HN 0.766 nan 8.370 nan 0.000 0.421 228 M N 0.667 120.287 119.600 0.034 0.000 2.239 228 M HA 0.048 4.528 4.480 -0.000 0.000 0.348 228 M C 0.369 176.708 176.300 0.065 0.000 1.239 228 M CA 0.505 55.842 55.300 0.062 0.000 1.114 228 M CB 0.644 33.327 32.600 0.138 0.000 1.641 228 M HN -0.097 nan 8.290 nan 0.000 0.453 229 E N 4.086 124.342 120.200 0.093 0.000 2.301 229 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 229 E C -1.359 175.334 176.600 0.153 0.000 1.030 229 E CA -0.540 55.942 56.400 0.137 0.000 0.852 229 E CB 1.159 30.991 29.700 0.220 0.000 1.060 229 E HN 0.545 nan 8.360 nan 0.000 0.401 230 L N 0.826 122.015 121.223 -0.056 0.000 2.469 230 L HA 0.601 4.941 4.340 -0.000 0.000 0.256 230 L C -0.984 175.530 176.870 -0.593 0.000 1.006 230 L CA -1.140 53.519 54.840 -0.303 0.000 0.832 230 L CB 0.773 42.749 42.059 -0.137 0.000 1.421 230 L HN 0.201 nan 8.230 nan 0.000 0.410 231 V N -1.887 117.518 119.914 -0.848 0.000 2.919 231 V HA 0.738 4.858 4.120 -0.000 0.000 0.316 231 V C -0.022 175.863 176.094 -0.348 0.000 1.077 231 V CA -0.660 61.247 62.300 -0.656 0.000 0.977 231 V CB 1.522 32.812 31.823 -0.889 0.000 1.039 231 V HN 0.864 nan 8.190 nan 0.000 0.441 232 E N 1.228 121.301 120.200 -0.213 0.000 2.383 232 E HA 0.230 4.580 4.350 -0.000 0.000 0.264 232 E C 0.164 176.730 176.600 -0.058 0.000 1.050 232 E CA 0.050 56.387 56.400 -0.104 0.000 0.896 232 E CB 0.851 30.516 29.700 -0.058 0.000 0.982 232 E HN 0.839 nan 8.360 nan 0.000 0.424 233 T N 3.607 118.166 114.554 0.008 0.000 2.928 233 T HA 0.200 4.550 4.350 -0.000 0.000 0.305 233 T C 0.399 175.201 174.700 0.171 0.000 1.035 233 T CA 0.039 62.208 62.100 0.115 0.000 1.145 233 T CB 0.122 69.060 68.868 0.117 0.000 0.963 233 T HN 0.313 nan 8.240 nan 0.000 0.545 234 R N 2.848 123.499 120.500 0.252 0.000 2.686 234 R HA 0.577 4.917 4.340 -0.000 0.000 0.283 234 R C -3.205 173.231 176.300 0.227 0.000 0.978 234 R CA -2.457 53.775 56.100 0.221 0.000 0.897 234 R CB 0.873 31.250 30.300 0.129 0.000 1.192 234 R HN 0.251 nan 8.270 nan 0.000 0.457 235 P HA 0.034 nan 4.420 nan 0.000 0.276 235 P C 0.079 177.275 177.300 -0.174 0.000 1.235 235 P CA -0.115 62.815 63.100 -0.285 0.000 0.772 235 P CB 1.510 33.070 31.700 -0.233 0.000 0.871 236 A N 3.913 126.589 122.820 -0.240 0.000 1.933 236 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 236 A C 1.747 179.260 177.584 -0.119 0.000 1.175 236 A CA 1.951 53.911 52.037 -0.129 0.000 0.628 236 A CB -1.460 17.460 19.000 -0.132 0.000 0.814 236 A HN 0.706 nan 8.150 nan 0.000 0.444 237 G N -0.777 107.916 108.800 -0.180 0.000 2.184 237 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 237 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 237 G C 0.214 175.042 174.900 -0.121 0.000 0.995 237 G CA 0.873 45.895 45.100 -0.130 0.000 0.651 237 G HN 0.865 nan 8.290 nan 0.000 0.511 238 D N -0.438 119.877 120.400 -0.142 0.000 2.402 238 D HA 0.457 5.097 4.640 -0.000 0.000 0.216 238 D C 1.716 177.937 176.300 -0.131 0.000 1.128 238 D CA 0.629 54.563 54.000 -0.111 0.000 0.833 238 D CB -0.154 40.596 40.800 -0.084 0.000 0.971 238 D HN 1.511 nan 8.370 nan 0.000 0.503 239 G N 0.089 108.778 108.800 -0.186 0.000 2.279 239 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 239 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 239 G C 0.611 175.363 174.900 -0.246 0.000 1.015 239 G CA 0.289 45.270 45.100 -0.198 0.000 0.621 239 G HN 0.808 nan 8.290 nan 0.000 0.506 240 T N -1.261 113.134 114.554 -0.265 0.000 2.849 240 T HA 0.773 5.123 4.350 -0.000 0.000 0.276 240 T C -0.169 174.160 174.700 -0.618 0.000 0.971 240 T CA -0.510 61.441 62.100 -0.249 0.000 0.949 240 T CB 1.939 70.732 68.868 -0.125 0.000 1.093 240 T HN 0.468 nan 8.240 nan 0.000 0.545 241 F N -0.305 119.346 119.950 -0.498 0.000 2.603 241 F HA 0.560 5.087 4.527 -0.000 0.000 0.317 241 F C 0.252 175.527 175.800 -0.876 0.000 1.066 241 F CA -0.966 56.627 58.000 -0.679 0.000 0.941 241 F CB 2.584 41.120 39.000 -0.773 0.000 1.291 241 F HN 0.593 nan 8.300 nan 0.000 0.472 242 Q N 1.475 121.241 119.800 -0.058 0.000 2.433 242 Q HA 0.681 5.021 4.340 -0.000 0.000 0.279 242 Q C -1.407 174.853 176.000 0.432 0.000 1.105 242 Q CA -1.326 54.639 55.803 0.270 0.000 0.815 242 Q CB 3.706 32.628 28.738 0.306 0.000 1.403 242 Q HN 0.512 nan 8.270 nan 0.000 0.435 243 K N 1.308 121.996 120.400 0.481 0.000 2.587 243 K HA 0.446 4.766 4.320 -0.000 0.000 0.276 243 K C -2.044 174.656 176.600 0.167 0.000 0.956 243 K CA -0.606 55.804 56.287 0.206 0.000 0.857 243 K CB 1.871 34.492 32.500 0.202 0.000 1.431 243 K HN 0.782 nan 8.250 nan 0.000 0.420 244 W N 1.069 122.296 121.300 -0.122 0.000 3.107 244 W HA 0.814 5.474 4.660 -0.000 0.000 0.331 244 W C -1.879 174.526 176.519 -0.189 0.000 1.204 244 W CA -1.084 56.074 57.345 -0.312 0.000 1.184 244 W CB 1.380 30.274 29.460 -0.942 0.000 1.421 244 W HN 0.672 nan 8.180 nan 0.000 0.544 245 A N 2.271 125.307 122.820 0.360 0.000 2.356 245 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 245 A C -0.554 177.428 177.584 0.663 0.000 1.075 245 A CA -0.463 51.841 52.037 0.445 0.000 0.746 245 A CB 1.582 20.744 19.000 0.270 0.000 1.221 245 A HN 0.806 nan 8.150 nan 0.000 0.443 246 S N 0.597 116.617 115.700 0.534 0.000 2.677 246 S HA 0.899 5.369 4.470 -0.000 0.000 0.304 246 S C -0.807 173.718 174.600 -0.126 0.000 1.108 246 S CA -0.717 57.588 58.200 0.175 0.000 0.944 246 S CB 1.686 64.831 63.200 -0.092 0.000 1.127 246 S HN 1.399 nan 8.310 nan 0.000 0.511 247 V N 0.440 120.059 119.914 -0.492 0.000 3.147 247 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 247 V C -1.236 174.552 176.094 -0.510 0.000 1.209 247 V CA -0.598 61.352 62.300 -0.583 0.000 1.023 247 V CB 2.483 33.676 31.823 -1.049 0.000 1.059 247 V HN 1.229 nan 8.190 nan 0.000 0.435 248 V N 2.264 121.936 119.914 -0.404 0.000 2.347 248 V HA 0.865 4.985 4.120 -0.000 0.000 0.280 248 V C -0.710 175.139 176.094 -0.408 0.000 1.021 248 V CA -0.373 61.721 62.300 -0.345 0.000 0.847 248 V CB 1.113 32.808 31.823 -0.213 0.000 0.990 248 V HN 0.491 nan 8.190 nan 0.000 0.444 249 V N 6.305 125.952 119.914 -0.445 0.000 2.823 249 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 249 V C -2.404 173.526 176.094 -0.273 0.000 1.072 249 V CA -2.104 59.898 62.300 -0.497 0.000 0.937 249 V CB 2.912 34.300 31.823 -0.726 0.000 1.013 249 V HN 0.811 nan 8.190 nan 0.000 0.430 250 P HA 0.151 nan 4.420 nan 0.000 0.271 250 P C -0.171 177.094 177.300 -0.059 0.000 1.216 250 P CA -0.151 62.903 63.100 -0.076 0.000 0.771 250 P CB 0.410 32.105 31.700 -0.009 0.000 0.864 251 L N 2.914 124.109 121.223 -0.047 0.000 2.578 251 L HA -0.003 4.337 4.340 -0.000 0.000 0.279 251 L C 1.587 178.480 176.870 0.038 0.000 1.227 251 L CA 1.650 56.489 54.840 -0.002 0.000 0.900 251 L CB -0.549 41.515 42.059 0.008 0.000 1.144 251 L HN 0.855 nan 8.230 nan 0.000 0.496 252 G N 3.496 112.343 108.800 0.078 0.000 2.268 252 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 252 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 252 G C 0.765 175.731 174.900 0.110 0.000 1.010 252 G CA 0.358 45.514 45.100 0.093 0.000 0.618 252 G HN 0.617 nan 8.290 nan 0.000 0.516 253 K N 0.945 121.412 120.400 0.112 0.000 2.832 253 K HA 0.303 4.623 4.320 -0.000 0.000 0.211 253 K C 1.365 178.109 176.600 0.240 0.000 1.112 253 K CA 0.198 56.577 56.287 0.154 0.000 1.108 253 K CB 0.182 32.770 32.500 0.148 0.000 0.899 253 K HN 0.612 nan 8.250 nan 0.000 0.464 254 E N -0.206 120.128 120.200 0.224 0.000 2.190 254 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 254 E C 1.232 178.049 176.600 0.361 0.000 0.978 254 E CA 0.322 56.879 56.400 0.261 0.000 0.839 254 E CB 0.234 30.083 29.700 0.248 0.000 0.787 254 E HN 0.141 nan 8.360 nan 0.000 0.473 255 Q N 1.380 121.360 119.800 0.300 0.000 2.364 255 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 255 Q C 1.167 177.288 176.000 0.202 0.000 0.970 255 Q CA 0.883 56.835 55.803 0.248 0.000 0.888 255 Q CB -0.489 28.348 28.738 0.166 0.000 0.951 255 Q HN 0.562 nan 8.270 nan 0.000 0.469 256 N N -1.803 117.007 118.700 0.182 0.000 2.322 256 N HA -0.019 4.721 4.740 -0.000 0.000 0.216 256 N C -0.911 174.526 175.510 -0.122 0.000 1.144 256 N CA -0.102 52.966 53.050 0.029 0.000 0.830 256 N CB 0.195 38.653 38.487 -0.049 0.000 1.034 256 N HN -0.014 nan 8.380 nan 0.000 0.484 257 Y N 0.707 121.110 120.300 0.171 0.000 2.331 257 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 257 Y C -0.193 175.945 175.900 0.397 0.000 0.960 257 Y CA -0.700 57.547 58.100 0.246 0.000 1.130 257 Y CB 2.074 40.620 38.460 0.144 0.000 1.164 257 Y HN -0.062 nan 8.280 nan 0.000 0.458 258 T N 2.339 117.171 114.554 0.463 0.000 2.823 258 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 258 T C -0.875 173.905 174.700 0.134 0.000 0.998 258 T CA -0.564 61.704 62.100 0.281 0.000 0.994 258 T CB 1.079 70.024 68.868 0.129 0.000 0.960 258 T HN 0.716 nan 8.240 nan 0.000 0.448 259 c N 4.946 123.403 118.600 -0.238 0.000 2.303 259 c HA 0.638 5.208 4.570 -0.000 0.000 0.326 259 c C -0.179 173.700 174.090 -0.352 0.000 1.285 259 c CA -0.777 55.156 56.329 -0.660 0.000 1.675 259 c CB -0.490 41.333 42.510 -1.144 0.000 2.289 259 c HN 0.873 nan 8.230 nan 0.000 0.512 260 R N 4.953 125.270 120.500 -0.305 0.000 2.445 260 R HA 0.660 5.000 4.340 -0.000 0.000 0.308 260 R C -1.401 174.691 176.300 -0.347 0.000 0.961 260 R CA -0.630 55.280 56.100 -0.316 0.000 0.862 260 R CB 1.689 31.813 30.300 -0.293 0.000 1.144 260 R HN 0.563 nan 8.270 nan 0.000 0.447 261 V N 4.176 123.851 119.914 -0.398 0.000 2.384 261 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 261 V C -1.036 174.848 176.094 -0.350 0.000 1.020 261 V CA -0.808 61.329 62.300 -0.272 0.000 0.850 261 V CB 0.821 32.535 31.823 -0.182 0.000 0.987 261 V HN 0.585 nan 8.190 nan 0.000 0.436 262 Y N 3.876 124.129 120.300 -0.079 0.000 2.328 262 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 262 Y C 0.175 176.060 175.900 -0.026 0.000 0.966 262 Y CA -0.412 57.657 58.100 -0.051 0.000 1.136 262 Y CB 1.169 39.593 38.460 -0.061 0.000 1.170 262 Y HN 0.655 nan 8.280 nan 0.000 0.470 263 H N 2.785 121.854 119.070 -0.001 0.000 3.038 263 H HA 0.121 4.676 4.556 -0.000 0.000 0.362 263 H C 0.275 175.594 175.328 -0.015 0.000 1.167 263 H CA -0.464 55.551 56.048 -0.055 0.000 1.197 263 H CB 2.136 31.827 29.762 -0.118 0.000 1.840 263 H HN 0.923 nan 8.280 nan 0.000 0.540 264 E N 1.890 121.810 120.200 -0.466 0.000 2.333 264 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 264 E C 1.069 177.639 176.600 -0.050 0.000 1.007 264 E CA 1.170 57.426 56.400 -0.239 0.000 0.845 264 E CB 0.043 29.563 29.700 -0.299 0.000 0.766 264 E HN 0.660 nan 8.360 nan 0.000 0.507 265 G N 0.934 109.821 108.800 0.145 0.000 2.662 265 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 265 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 265 G C 0.576 175.571 174.900 0.158 0.000 1.141 265 G CA -0.355 44.874 45.100 0.216 0.000 0.797 265 G HN 0.040 nan 8.290 nan 0.000 0.531 266 L N 1.908 123.225 121.223 0.157 0.000 2.514 266 L HA 0.169 4.509 4.340 -0.000 0.000 0.280 266 L C -0.358 176.542 176.870 0.049 0.000 1.223 266 L CA -1.731 53.157 54.840 0.079 0.000 0.864 266 L CB 0.980 43.069 42.059 0.051 0.000 1.118 266 L HN 0.026 nan 8.230 nan 0.000 0.494 267 P HA -0.090 nan 4.420 nan 0.000 0.216 267 P C -0.421 176.888 177.300 0.015 0.000 1.153 267 P CA 1.033 64.147 63.100 0.023 0.000 0.844 267 P CB 0.412 32.123 31.700 0.019 0.000 0.787 268 E N -1.124 119.078 120.200 0.004 0.000 2.429 268 E HA 0.538 4.888 4.350 -0.000 0.000 0.276 268 E C -3.046 173.527 176.600 -0.046 0.000 0.953 268 E CA -2.998 53.396 56.400 -0.009 0.000 0.787 268 E CB 0.332 30.025 29.700 -0.013 0.000 1.307 268 E HN -0.191 nan 8.360 nan 0.000 0.458 269 P HA -0.025 nan 4.420 nan 0.000 0.266 269 P C -0.720 176.449 177.300 -0.219 0.000 1.193 269 P CA 0.142 63.085 63.100 -0.263 0.000 0.770 269 P CB 0.399 31.799 31.700 -0.501 0.000 0.836 270 L N 2.017 123.096 121.223 -0.240 0.000 2.326 270 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 270 L C 0.614 177.369 176.870 -0.191 0.000 1.092 270 L CA 0.110 54.853 54.840 -0.162 0.000 0.810 270 L CB 0.637 42.625 42.059 -0.118 0.000 1.153 270 L HN 0.317 nan 8.230 nan 0.000 0.439 271 T N 4.677 119.158 114.554 -0.121 0.000 2.829 271 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 271 T C -0.658 174.009 174.700 -0.055 0.000 0.999 271 T CA -0.474 61.567 62.100 -0.099 0.000 0.983 271 T CB 1.662 70.490 68.868 -0.066 0.000 0.968 271 T HN 0.343 nan 8.240 nan 0.000 0.446 272 L N 2.504 123.700 121.223 -0.045 0.000 2.549 272 L HA 0.570 4.910 4.340 -0.000 0.000 0.259 272 L C -1.241 175.666 176.870 0.063 0.000 0.934 272 L CA -0.689 54.152 54.840 0.003 0.000 0.865 272 L CB 2.245 44.298 42.059 -0.011 0.000 1.352 272 L HN 0.614 nan 8.230 nan 0.000 0.410 273 R N 2.179 122.756 120.500 0.129 0.000 2.919 273 R HA 0.311 4.651 4.340 -0.000 0.000 0.260 273 R C -0.943 175.549 176.300 0.321 0.000 1.067 273 R CA -0.731 55.517 56.100 0.247 0.000 1.003 273 R CB 2.024 32.445 30.300 0.201 0.000 1.192 273 R HN 0.663 nan 8.270 nan 0.000 0.488 274 W N 2.762 124.200 121.300 0.231 0.000 2.417 274 W HA -0.030 4.630 4.660 0.000 0.000 0.332 274 W C -1.086 175.517 176.519 0.141 0.000 1.413 274 W CA 0.461 57.926 57.345 0.201 0.000 1.299 274 W CB 0.492 30.082 29.460 0.217 0.000 1.304 274 W HN 0.530 nan 8.180 nan 0.000 0.565 275 E N 7.501 127.330 120.200 -0.618 0.000 2.121 275 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 275 E C -1.816 174.054 176.600 -1.217 0.000 0.906 275 E CA -1.707 54.277 56.400 -0.694 0.000 0.745 275 E CB 1.033 30.552 29.700 -0.302 0.000 1.155 275 E HN 0.272 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.600 63.100 -0.833 0.000 0.800 276 P CB 0.000 31.502 31.700 -0.330 0.000 0.726