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 1ucb_1_L DATA FIRST_RESID 4 DATA SEQUENCE MTQIPVSLPV SLGDQASISc RSSNNGNTYL EWYLQKPGQS PQLLIYKVSN DATA SEQUENCE RFSGVPDRFS GSGSGTDFTL KISRVEAEDL GVYYcFQGSH VPFTFGSGTK DATA SEQUENCE LEIKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNRGE C 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.338 176.300 0.063 0.000 1.140 4 M CA 0.000 55.342 55.300 0.069 0.000 0.988 4 M CB 0.000 32.652 32.600 0.087 0.000 1.302 5 T N 2.826 117.408 114.554 0.048 0.000 2.823 5 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 5 T C -1.166 173.555 174.700 0.034 0.000 0.998 5 T CA -0.516 61.610 62.100 0.044 0.000 0.994 5 T CB 1.681 70.571 68.868 0.036 0.000 0.960 5 T HN 0.621 nan 8.240 nan 0.000 0.448 6 Q N 3.652 123.483 119.800 0.051 0.000 2.333 6 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 6 Q C -0.967 175.070 176.000 0.061 0.000 1.007 6 Q CA -0.867 54.972 55.803 0.060 0.000 0.810 6 Q CB 0.586 29.381 28.738 0.094 0.000 1.264 6 Q HN 0.697 nan 8.270 nan 0.000 0.452 7 I N 2.055 122.657 120.570 0.054 0.000 2.545 7 I HA 0.700 4.870 4.170 -0.000 0.000 0.292 7 I C -2.893 173.243 176.117 0.032 0.000 1.040 7 I CA -2.647 58.676 61.300 0.040 0.000 1.068 7 I CB 1.535 39.550 38.000 0.025 0.000 1.251 7 I HN 0.522 nan 8.210 nan 0.000 0.424 8 P HA 0.353 nan 4.420 nan 0.000 0.287 8 P C 0.584 177.906 177.300 0.037 0.000 1.296 8 P CA -0.429 62.686 63.100 0.024 0.000 0.811 8 P CB 2.317 34.024 31.700 0.013 0.000 1.211 9 V N -0.844 119.093 119.914 0.038 0.000 2.446 9 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 9 V C 1.059 177.179 176.094 0.045 0.000 1.039 9 V CA 1.564 63.889 62.300 0.043 0.000 1.045 9 V CB -0.700 31.148 31.823 0.042 0.000 0.681 9 V HN 0.534 nan 8.190 nan 0.000 0.459 10 S N 0.741 116.466 115.700 0.042 0.000 2.532 10 S HA 0.700 5.169 4.470 -0.000 0.000 0.299 10 S C -0.974 173.651 174.600 0.042 0.000 1.105 10 S CA -0.265 57.965 58.200 0.050 0.000 1.018 10 S CB 2.376 65.607 63.200 0.051 0.000 1.021 10 S HN 0.168 nan 8.310 nan 0.000 0.483 11 L N 4.876 126.126 121.223 0.045 0.000 2.433 11 L HA 0.470 4.810 4.340 -0.000 0.000 0.256 11 L C -2.715 174.180 176.870 0.042 0.000 1.063 11 L CA -1.926 52.928 54.840 0.024 0.000 0.922 11 L CB 1.127 43.177 42.059 -0.014 0.000 1.238 11 L HN 0.303 nan 8.230 nan 0.000 0.466 12 P HA 0.176 nan 4.420 nan 0.000 0.281 12 P C -0.878 176.451 177.300 0.050 0.000 1.286 12 P CA 0.119 63.268 63.100 0.081 0.000 0.772 12 P CB 1.870 33.631 31.700 0.102 0.000 0.862 13 V N 3.203 123.140 119.914 0.037 0.000 2.962 13 V HA 0.465 4.585 4.120 -0.000 0.000 0.313 13 V C -0.160 175.933 176.094 -0.002 0.000 1.099 13 V CA -0.530 61.773 62.300 0.006 0.000 0.971 13 V CB 2.589 34.400 31.823 -0.020 0.000 1.028 13 V HN 0.506 nan 8.190 nan 0.000 0.430 14 S N 4.176 119.866 115.700 -0.016 0.000 2.693 14 S HA 0.633 5.103 4.470 -0.000 0.000 0.276 14 S C -0.407 174.170 174.600 -0.040 0.000 1.192 14 S CA -0.591 57.591 58.200 -0.030 0.000 0.994 14 S CB 1.183 64.368 63.200 -0.027 0.000 1.012 14 S HN 0.647 nan 8.310 nan 0.000 0.550 15 L N 1.530 122.725 121.223 -0.046 0.000 2.453 15 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 15 L C 1.597 178.440 176.870 -0.046 0.000 1.182 15 L CA 0.412 55.224 54.840 -0.046 0.000 0.858 15 L CB -0.292 41.739 42.059 -0.047 0.000 1.120 15 L HN 1.071 nan 8.230 nan 0.000 0.474 16 G N 1.555 110.324 108.800 -0.051 0.000 2.253 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 16 G C 0.268 175.134 174.900 -0.058 0.000 0.998 16 G CA 0.131 45.200 45.100 -0.053 0.000 0.621 16 G HN 0.632 nan 8.290 nan 0.000 0.524 17 D N 0.969 121.335 120.400 -0.056 0.000 2.371 17 D HA 0.532 5.171 4.640 -0.000 0.000 0.242 17 D C 0.907 177.160 176.300 -0.078 0.000 1.218 17 D CA 0.196 54.162 54.000 -0.058 0.000 0.945 17 D CB 0.430 41.202 40.800 -0.047 0.000 1.137 17 D HN 0.502 nan 8.370 nan 0.000 0.464 18 Q N -0.333 119.420 119.800 -0.078 0.000 2.235 18 Q HA 0.715 5.055 4.340 -0.000 0.000 0.256 18 Q C -0.930 175.007 176.000 -0.106 0.000 0.951 18 Q CA -0.897 54.846 55.803 -0.100 0.000 0.890 18 Q CB 2.045 30.730 28.738 -0.087 0.000 1.279 18 Q HN 0.398 nan 8.270 nan 0.000 0.444 19 A N 1.020 123.756 122.820 -0.140 0.000 2.498 19 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 19 A C -1.184 176.293 177.584 -0.179 0.000 1.075 19 A CA -0.629 51.317 52.037 -0.151 0.000 0.714 19 A CB 2.193 21.087 19.000 -0.177 0.000 1.299 19 A HN 0.460 nan 8.150 nan 0.000 0.407 20 S N 1.121 116.719 115.700 -0.169 0.000 2.619 20 S HA 0.641 5.111 4.470 -0.000 0.000 0.280 20 S C -1.344 173.145 174.600 -0.185 0.000 1.150 20 S CA -0.537 57.553 58.200 -0.184 0.000 0.978 20 S CB 0.428 63.554 63.200 -0.124 0.000 1.041 20 S HN 0.565 nan 8.310 nan 0.000 0.485 21 I N 3.393 123.803 120.570 -0.266 0.000 2.433 21 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 21 I C 0.111 176.167 176.117 -0.102 0.000 1.001 21 I CA -0.522 60.662 61.300 -0.193 0.000 1.119 21 I CB 1.478 39.317 38.000 -0.268 0.000 1.289 21 I HN 0.515 nan 8.210 nan 0.000 0.438 22 S N 3.884 119.620 115.700 0.061 0.000 2.542 22 S HA 0.642 5.111 4.470 -0.000 0.000 0.293 22 S C -0.993 173.640 174.600 0.055 0.000 1.089 22 S CA -0.408 57.846 58.200 0.090 0.000 0.961 22 S CB 2.164 65.376 63.200 0.020 0.000 1.062 22 S HN 0.669 nan 8.310 nan 0.000 0.483 23 c N 2.306 120.813 118.600 -0.155 0.000 2.396 23 c HA 0.654 5.224 4.570 -0.000 0.000 0.321 23 c C -0.016 173.983 174.090 -0.151 0.000 1.233 23 c CA -0.748 55.403 56.329 -0.298 0.000 1.440 23 c CB 0.837 42.860 42.510 -0.811 0.000 2.110 23 c HN 0.898 nan 8.230 nan 0.000 0.473 24 R N 2.518 123.006 120.500 -0.019 0.000 2.393 24 R HA 0.575 4.915 4.340 -0.000 0.000 0.315 24 R C -0.244 176.095 176.300 0.066 0.000 0.952 24 R CA 0.117 56.244 56.100 0.045 0.000 0.842 24 R CB 1.511 31.831 30.300 0.033 0.000 1.163 24 R HN 0.776 nan 8.270 nan 0.000 0.450 25 S N 1.301 117.054 115.700 0.089 0.000 2.693 25 S HA 0.199 4.669 4.470 -0.000 0.000 0.276 25 S C 0.382 174.994 174.600 0.021 0.000 1.192 25 S CA -0.510 57.727 58.200 0.060 0.000 0.994 25 S CB 1.482 64.713 63.200 0.052 0.000 1.012 25 S HN 0.674 nan 8.310 nan 0.000 0.550 26 S N 2.296 117.996 115.700 -0.001 0.000 2.763 26 S HA 0.293 4.762 4.470 -0.000 0.000 0.237 26 S C -0.200 174.368 174.600 -0.053 0.000 0.966 26 S CA -0.290 57.901 58.200 -0.014 0.000 1.017 26 S CB -1.047 62.152 63.200 -0.003 0.000 0.780 26 S HN 0.639 nan 8.310 nan 0.000 0.476 27 N N 0.545 119.215 118.700 -0.049 0.000 3.997 27 N HA 0.162 4.902 4.740 -0.000 0.000 0.209 27 N C -0.413 175.073 175.510 -0.039 0.000 1.108 27 N CA -0.183 52.841 53.050 -0.042 0.000 1.020 27 N CB 0.323 38.795 38.487 -0.025 0.000 1.628 27 N HN -0.106 nan 8.380 nan 0.000 0.588 28 N N -1.051 117.626 118.700 -0.038 0.000 2.886 28 N HA -0.131 4.609 4.740 -0.000 0.000 0.204 28 N C 0.635 176.123 175.510 -0.036 0.000 0.998 28 N CA 1.929 54.962 53.050 -0.029 0.000 1.114 28 N CB -1.348 37.127 38.487 -0.021 0.000 0.964 28 N HN 0.632 nan 8.380 nan 0.000 0.581 29 G N -0.103 108.666 108.800 -0.052 0.000 3.229 29 G HA2 0.432 4.391 3.960 -0.000 0.000 0.165 29 G HA3 0.432 4.391 3.960 -0.000 0.000 0.165 29 G C -0.133 174.710 174.900 -0.094 0.000 1.753 29 G CA 0.749 45.812 45.100 -0.062 0.000 1.054 29 G HN 0.285 nan 8.290 nan 0.000 0.544 30 N N -0.316 118.285 118.700 -0.164 0.000 2.875 30 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 30 N C -1.010 174.156 175.510 -0.573 0.000 1.296 30 N CA -0.316 52.562 53.050 -0.287 0.000 0.816 30 N CB 1.088 39.454 38.487 -0.201 0.000 1.504 30 N HN 0.588 nan 8.380 nan 0.000 0.582 31 T N -0.123 114.130 114.554 -0.502 0.000 2.795 31 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 31 T C -0.394 173.942 174.700 -0.606 0.000 0.980 31 T CA -0.344 61.430 62.100 -0.544 0.000 1.012 31 T CB 0.655 69.337 68.868 -0.311 0.000 0.936 31 T HN 0.193 nan 8.240 nan 0.000 0.457 32 Y N 3.164 123.391 120.300 -0.121 0.000 2.821 32 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 32 Y C -0.503 175.253 175.900 -0.239 0.000 1.251 32 Y CA -1.674 56.355 58.100 -0.119 0.000 1.494 32 Y CB -0.247 38.158 38.460 -0.092 0.000 1.493 32 Y HN 0.379 nan 8.280 nan 0.000 0.496 33 L N 2.579 123.660 121.223 -0.236 0.000 2.305 33 L HA 0.478 4.817 4.340 -0.000 0.000 0.284 33 L C -0.134 176.605 176.870 -0.220 0.000 1.013 33 L CA -1.246 53.257 54.840 -0.562 0.000 0.819 33 L CB 1.299 42.709 42.059 -1.082 0.000 1.227 33 L HN 0.460 nan 8.230 nan 0.000 0.417 34 E N 2.016 122.149 120.200 -0.112 0.000 2.359 34 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 34 E C -1.636 174.880 176.600 -0.139 0.000 0.920 34 E CA -0.567 55.833 56.400 0.001 0.000 0.788 34 E CB 2.071 31.821 29.700 0.084 0.000 1.279 34 E HN 0.365 nan 8.360 nan 0.000 0.438 35 W N 0.852 122.138 121.300 -0.024 0.000 2.739 35 W HA 0.452 5.112 4.660 0.000 0.000 0.331 35 W C -1.163 175.196 176.519 -0.266 0.000 1.049 35 W CA -0.396 56.985 57.345 0.060 0.000 1.234 35 W CB 1.092 30.639 29.460 0.144 0.000 1.404 35 W HN 0.420 nan 8.180 nan 0.000 0.477 36 Y N 2.801 123.391 120.300 0.483 0.000 2.524 36 Y HA 0.666 5.216 4.550 -0.000 0.000 0.344 36 Y C -0.343 175.708 175.900 0.252 0.000 1.012 36 Y CA -1.319 56.974 58.100 0.322 0.000 1.068 36 Y CB 1.874 40.518 38.460 0.308 0.000 1.249 36 Y HN 0.166 nan 8.280 nan 0.000 0.468 37 L N 3.015 124.353 121.223 0.192 0.000 2.362 37 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 37 L C -1.316 175.564 176.870 0.017 0.000 0.998 37 L CA -0.623 54.144 54.840 -0.121 0.000 0.820 37 L CB 1.957 43.837 42.059 -0.298 0.000 1.270 37 L HN 0.764 nan 8.230 nan 0.000 0.415 38 Q N 5.170 124.976 119.800 0.011 0.000 2.347 38 Q HA 0.357 4.697 4.340 -0.000 0.000 0.265 38 Q C -1.303 174.705 176.000 0.015 0.000 1.024 38 Q CA -0.711 55.132 55.803 0.067 0.000 0.731 38 Q CB 1.616 30.460 28.738 0.178 0.000 1.245 38 Q HN 0.573 nan 8.270 nan 0.000 0.472 39 K N 3.811 124.214 120.400 0.006 0.000 2.154 39 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 39 K C -2.433 174.182 176.600 0.024 0.000 1.008 39 K CA -1.809 54.484 56.287 0.009 0.000 0.937 39 K CB 0.482 32.989 32.500 0.012 0.000 1.002 39 K HN 0.444 nan 8.250 nan 0.000 0.469 40 P HA -0.134 nan 4.420 nan 0.000 0.257 40 P C 0.077 177.390 177.300 0.023 0.000 1.162 40 P CA 1.081 64.200 63.100 0.031 0.000 0.762 40 P CB 0.091 31.808 31.700 0.029 0.000 0.753 41 G N 2.282 111.095 108.800 0.022 0.000 2.371 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 41 G C -0.289 174.617 174.900 0.009 0.000 1.014 41 G CA -0.111 44.997 45.100 0.013 0.000 1.097 41 G HN 0.601 nan 8.290 nan 0.000 0.512 42 Q N -1.113 118.692 119.800 0.009 0.000 2.482 42 Q HA 0.572 4.912 4.340 -0.000 0.000 0.286 42 Q C 0.105 176.106 176.000 0.000 0.000 1.007 42 Q CA -0.384 55.423 55.803 0.007 0.000 0.801 42 Q CB 1.829 30.575 28.738 0.014 0.000 1.455 42 Q HN 0.683 nan 8.270 nan 0.000 0.398 43 S N 0.298 115.994 115.700 -0.006 0.000 2.603 43 S HA 0.530 5.000 4.470 -0.000 0.000 0.268 43 S C -2.447 172.150 174.600 -0.004 0.000 1.317 43 S CA -1.040 57.146 58.200 -0.023 0.000 1.012 43 S CB 0.468 63.649 63.200 -0.032 0.000 0.926 43 S HN 0.249 nan 8.310 nan 0.000 0.539 44 P HA 0.174 nan 4.420 nan 0.000 0.269 44 P C -0.807 176.556 177.300 0.105 0.000 1.215 44 P CA -0.230 62.891 63.100 0.034 0.000 0.780 44 P CB 0.234 31.886 31.700 -0.079 0.000 0.898 45 Q N 1.259 121.177 119.800 0.196 0.000 2.394 45 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 45 Q C -1.245 174.922 176.000 0.278 0.000 1.089 45 Q CA -1.292 54.637 55.803 0.210 0.000 0.812 45 Q CB 1.327 30.143 28.738 0.129 0.000 1.353 45 Q HN 0.156 nan 8.270 nan 0.000 0.438 46 L N 3.330 124.666 121.223 0.188 0.000 2.361 46 L HA 0.159 4.498 4.340 -0.000 0.000 0.278 46 L C -0.281 176.590 176.870 0.000 0.000 1.113 46 L CA 0.358 55.134 54.840 -0.106 0.000 0.849 46 L CB 0.223 42.050 42.059 -0.387 0.000 1.155 46 L HN 0.945 nan 8.230 nan 0.000 0.452 47 L N 5.051 126.223 121.223 -0.085 0.000 2.265 47 L HA 0.310 4.650 4.340 -0.000 0.000 0.195 47 L C 0.249 177.172 176.870 0.089 0.000 1.083 47 L CA 0.363 55.183 54.840 -0.033 0.000 0.798 47 L CB 0.142 42.129 42.059 -0.120 0.000 0.989 47 L HN 0.464 nan 8.230 nan 0.000 0.472 48 I N -1.010 119.637 120.570 0.128 0.000 2.686 48 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 48 I C -1.376 174.877 176.117 0.227 0.000 1.114 48 I CA -0.891 60.532 61.300 0.205 0.000 1.038 48 I CB 2.393 40.540 38.000 0.246 0.000 1.238 48 I HN -0.033 nan 8.210 nan 0.000 0.420 49 Y N 2.173 122.510 120.300 0.062 0.000 2.576 49 Y HA 0.562 5.112 4.550 -0.000 0.000 0.346 49 Y C -0.030 175.913 175.900 0.072 0.000 1.018 49 Y CA -2.073 56.050 58.100 0.038 0.000 1.050 49 Y CB 1.077 39.533 38.460 -0.007 0.000 1.280 49 Y HN 0.519 nan 8.280 nan 0.000 0.474 50 K N 2.134 122.610 120.400 0.126 0.000 3.148 50 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 50 K C 0.218 176.775 176.600 -0.072 0.000 0.996 50 K CA 0.848 57.133 56.287 -0.004 0.000 0.737 50 K CB -1.505 30.991 32.500 -0.006 0.000 1.308 50 K HN 0.943 nan 8.250 nan 0.000 0.470 51 V N -3.630 116.271 119.914 -0.021 0.000 0.417 51 V HA -0.450 3.670 4.120 -0.000 0.000 0.090 51 V C 1.054 177.213 176.094 0.109 0.000 2.688 51 V CA 2.619 64.953 62.300 0.057 0.000 3.781 51 V CB -1.556 30.264 31.823 -0.004 0.000 1.055 51 V HN 0.823 nan 8.190 nan 0.000 1.103 52 S N -2.139 113.561 115.700 0.000 0.000 2.911 52 S HA 0.321 4.791 4.470 -0.000 0.000 0.261 52 S C -0.110 174.438 174.600 -0.086 0.000 1.021 52 S CA 0.185 58.381 58.200 -0.006 0.000 1.222 52 S CB 0.232 63.431 63.200 -0.002 0.000 1.171 52 S HN 0.633 nan 8.310 nan 0.000 0.669 53 N N 2.256 120.802 118.700 -0.257 0.000 2.499 53 N HA 0.427 5.167 4.740 -0.000 0.000 0.281 53 N C -0.483 174.890 175.510 -0.228 0.000 1.098 53 N CA -0.305 52.507 53.050 -0.398 0.000 0.979 53 N CB 0.677 38.566 38.487 -0.996 0.000 1.121 53 N HN 0.234 nan 8.380 nan 0.000 0.466 54 R N 1.202 121.700 120.500 -0.003 0.000 2.404 54 R HA 0.322 4.662 4.340 -0.000 0.000 0.291 54 R C -0.458 176.072 176.300 0.382 0.000 1.025 54 R CA -0.661 55.540 56.100 0.169 0.000 0.991 54 R CB 0.769 31.154 30.300 0.141 0.000 1.053 54 R HN 0.400 nan 8.270 nan 0.000 0.479 55 F N 1.598 121.685 119.950 0.227 0.000 2.410 55 F HA 0.066 4.593 4.527 -0.000 0.000 0.334 55 F C 0.527 176.397 175.800 0.118 0.000 1.134 55 F CA -0.808 57.318 58.000 0.210 0.000 1.227 55 F CB 0.853 39.917 39.000 0.106 0.000 1.194 55 F HN 0.538 nan 8.300 nan 0.000 0.571 56 S N 2.512 117.935 115.700 -0.461 0.000 2.558 56 S HA 0.394 4.864 4.470 -0.000 0.000 0.291 56 S C 0.989 175.388 174.600 -0.334 0.000 1.306 56 S CA 0.039 58.009 58.200 -0.384 0.000 1.056 56 S CB 0.422 63.356 63.200 -0.443 0.000 0.836 56 S HN 1.845 nan 8.310 nan 0.000 0.504 57 G N 1.470 110.185 108.800 -0.142 0.000 2.383 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.229 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.229 57 G C 0.159 175.060 174.900 0.002 0.000 1.089 57 G CA -0.125 44.929 45.100 -0.077 0.000 0.640 57 G HN 1.414 nan 8.290 nan 0.000 0.510 58 V N 4.047 123.975 119.914 0.023 0.000 2.493 58 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 58 V C -1.162 175.030 176.094 0.163 0.000 1.016 58 V CA -0.351 61.999 62.300 0.084 0.000 1.097 58 V CB 0.730 32.590 31.823 0.062 0.000 0.947 58 V HN 0.306 nan 8.190 nan 0.000 0.479 59 P HA 0.062 nan 4.420 nan 0.000 0.269 59 P C 0.535 177.980 177.300 0.242 0.000 1.209 59 P CA -0.222 63.017 63.100 0.232 0.000 0.776 59 P CB 0.416 32.266 31.700 0.250 0.000 0.876 60 D N 3.122 123.594 120.400 0.120 0.000 2.384 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 60 D C 0.999 177.319 176.300 0.033 0.000 0.976 60 D CA 0.899 54.948 54.000 0.082 0.000 0.915 60 D CB -0.265 40.560 40.800 0.041 0.000 0.896 60 D HN 0.354 nan 8.370 nan 0.000 0.523 61 R N -0.787 119.697 120.500 -0.027 0.000 2.237 61 R HA 0.035 4.375 4.340 -0.000 0.000 0.219 61 R C 0.129 176.245 176.300 -0.307 0.000 1.080 61 R CA 0.323 56.301 56.100 -0.203 0.000 0.995 61 R CB -0.201 29.897 30.300 -0.337 0.000 0.875 61 R HN 0.163 nan 8.270 nan 0.000 0.462 62 F N 0.778 120.722 119.950 -0.010 0.000 2.404 62 F HA 0.198 4.725 4.527 0.000 0.000 0.345 62 F C 0.609 176.389 175.800 -0.032 0.000 1.110 62 F CA -0.467 57.518 58.000 -0.025 0.000 1.130 62 F CB 1.533 40.544 39.000 0.019 0.000 1.129 62 F HN -0.139 nan 8.300 nan 0.000 0.500 63 S N 1.504 117.266 115.700 0.103 0.000 2.564 63 S HA 0.942 5.412 4.470 -0.000 0.000 0.274 63 S C -0.748 173.852 174.600 -0.000 0.000 1.124 63 S CA -0.790 57.435 58.200 0.043 0.000 0.869 63 S CB 1.859 65.059 63.200 0.000 0.000 1.105 63 S HN 0.958 nan 8.310 nan 0.000 0.472 64 G N 0.391 109.206 108.800 0.025 0.000 2.620 64 G HA2 0.740 4.700 3.960 -0.000 0.000 0.301 64 G HA3 0.740 4.700 3.960 -0.000 0.000 0.301 64 G C -0.808 174.142 174.900 0.084 0.000 1.347 64 G CA -0.378 44.752 45.100 0.051 0.000 0.971 64 G HN 1.588 nan 8.290 nan 0.000 0.488 65 S N -0.511 115.261 115.700 0.121 0.000 2.671 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.277 65 S C -0.322 174.385 174.600 0.177 0.000 1.165 65 S CA -0.296 57.969 58.200 0.109 0.000 0.822 65 S CB 1.939 65.174 63.200 0.059 0.000 1.150 65 S HN 2.112 nan 8.310 nan 0.000 0.479 66 G N -0.523 108.358 108.800 0.134 0.000 2.632 66 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 66 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 66 G C -1.628 173.329 174.900 0.094 0.000 1.465 66 G CA -0.249 44.950 45.100 0.165 0.000 0.824 66 G HN 1.223 nan 8.290 nan 0.000 0.509 67 S N -0.096 115.660 115.700 0.094 0.000 2.750 67 S HA 0.587 5.057 4.470 -0.000 0.000 0.276 67 S C 1.184 175.814 174.600 0.051 0.000 1.165 67 S CA 0.927 59.160 58.200 0.054 0.000 1.047 67 S CB 0.545 63.770 63.200 0.042 0.000 1.056 67 S HN 2.636 nan 8.310 nan 0.000 0.481 68 G N 4.317 113.133 108.800 0.027 0.000 3.284 68 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.351 68 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.351 68 G C 1.211 176.126 174.900 0.025 0.000 1.232 68 G CA 1.416 46.523 45.100 0.013 0.000 1.001 68 G HN 0.955 nan 8.290 nan 0.000 0.639 69 T N 1.078 115.654 114.554 0.037 0.000 3.067 69 T HA 0.305 4.654 4.350 -0.000 0.000 0.257 69 T C 0.037 174.803 174.700 0.110 0.000 1.105 69 T CA 1.367 63.496 62.100 0.049 0.000 1.104 69 T CB -0.211 68.672 68.868 0.026 0.000 0.925 69 T HN 0.455 nan 8.240 nan 0.000 0.498 70 D N 0.761 121.239 120.400 0.131 0.000 2.350 70 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 70 D C -0.896 175.587 176.300 0.305 0.000 1.036 70 D CA -0.482 53.623 54.000 0.175 0.000 0.848 70 D CB 1.328 42.190 40.800 0.102 0.000 1.307 70 D HN 0.283 nan 8.370 nan 0.000 0.469 71 F N -1.148 118.880 119.950 0.129 0.000 2.561 71 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 71 F C -0.797 175.230 175.800 0.379 0.000 1.126 71 F CA -0.738 57.386 58.000 0.207 0.000 0.918 71 F CB 1.401 40.507 39.000 0.176 0.000 1.199 71 F HN 0.017 nan 8.300 nan 0.000 0.444 72 T N 4.511 119.278 114.554 0.356 0.000 2.908 72 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 72 T C -1.548 173.071 174.700 -0.135 0.000 1.034 72 T CA -0.602 61.572 62.100 0.124 0.000 1.010 72 T CB 1.986 70.865 68.868 0.019 0.000 1.068 72 T HN 0.810 nan 8.240 nan 0.000 0.481 73 L N 2.391 123.231 121.223 -0.638 0.000 2.325 73 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 73 L C -0.937 175.668 176.870 -0.442 0.000 1.004 73 L CA -0.333 54.008 54.840 -0.831 0.000 0.823 73 L CB 0.878 41.958 42.059 -1.632 0.000 1.236 73 L HN 0.479 nan 8.230 nan 0.000 0.415 74 K N 6.308 126.554 120.400 -0.257 0.000 2.244 74 K HA 0.614 4.934 4.320 -0.000 0.000 0.260 74 K C -1.185 175.302 176.600 -0.189 0.000 0.951 74 K CA -0.334 55.837 56.287 -0.193 0.000 0.826 74 K CB 1.896 34.319 32.500 -0.128 0.000 1.108 74 K HN 0.549 nan 8.250 nan 0.000 0.433 75 I N 2.649 123.074 120.570 -0.242 0.000 2.382 75 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 75 I C -0.106 175.847 176.117 -0.273 0.000 1.007 75 I CA -0.650 60.436 61.300 -0.356 0.000 1.142 75 I CB 1.632 39.392 38.000 -0.400 0.000 1.289 75 I HN 0.571 nan 8.210 nan 0.000 0.453 76 S N 6.480 122.026 115.700 -0.257 0.000 2.499 76 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 76 S C 0.221 174.709 174.600 -0.187 0.000 1.219 76 S CA -0.657 57.436 58.200 -0.178 0.000 1.062 76 S CB 1.302 64.422 63.200 -0.133 0.000 0.978 76 S HN 0.765 nan 8.310 nan 0.000 0.489 77 R N 1.450 121.865 120.500 -0.142 0.000 2.496 77 R HA -0.105 4.235 4.340 -0.000 0.000 0.326 77 R C -1.047 175.166 176.300 -0.144 0.000 1.032 77 R CA 0.106 56.133 56.100 -0.122 0.000 0.827 77 R CB -1.662 28.577 30.300 -0.103 0.000 2.368 77 R HN 0.696 nan 8.270 nan 0.000 0.490 78 V N 4.117 123.957 119.914 -0.123 0.000 2.740 78 V HA 0.129 4.248 4.120 -0.000 0.000 0.303 78 V C 0.974 177.028 176.094 -0.068 0.000 1.054 78 V CA 0.452 62.688 62.300 -0.106 0.000 1.106 78 V CB 1.411 33.188 31.823 -0.077 0.000 0.957 78 V HN 0.450 nan 8.190 nan 0.000 0.486 79 E N 1.932 122.107 120.200 -0.042 0.000 2.320 79 E HA 0.561 4.911 4.350 -0.000 0.000 0.264 79 E C 0.876 177.480 176.600 0.007 0.000 0.923 79 E CA -0.330 56.060 56.400 -0.017 0.000 0.796 79 E CB 2.077 31.774 29.700 -0.004 0.000 1.262 79 E HN 0.552 nan 8.360 nan 0.000 0.428 80 A N 1.384 124.204 122.820 -0.000 0.000 1.902 80 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 80 A C 1.475 179.073 177.584 0.024 0.000 1.181 80 A CA 1.743 53.779 52.037 -0.002 0.000 0.623 80 A CB -0.439 18.549 19.000 -0.019 0.000 0.818 80 A HN 0.577 nan 8.150 nan 0.000 0.443 81 E N 0.253 120.477 120.200 0.041 0.000 2.485 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 81 E C -0.350 176.317 176.600 0.110 0.000 1.098 81 E CA 0.649 57.086 56.400 0.061 0.000 0.878 81 E CB -0.412 29.322 29.700 0.056 0.000 0.939 81 E HN 0.474 nan 8.360 nan 0.000 0.503 82 D N 0.814 121.296 120.400 0.137 0.000 2.349 82 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 82 D C 0.631 177.084 176.300 0.254 0.000 1.063 82 D CA -0.078 54.069 54.000 0.246 0.000 0.847 82 D CB 0.078 41.021 40.800 0.238 0.000 0.933 82 D HN 0.314 nan 8.370 nan 0.000 0.513 83 L N -0.856 120.457 121.223 0.151 0.000 2.426 83 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 83 L C 0.684 177.616 176.870 0.103 0.000 1.169 83 L CA 0.180 55.104 54.840 0.141 0.000 0.836 83 L CB 0.864 42.968 42.059 0.075 0.000 1.112 83 L HN 0.006 nan 8.230 nan 0.000 0.465 84 G N 1.371 110.240 108.800 0.114 0.000 2.352 84 G HA2 0.361 4.321 3.960 -0.000 0.000 0.283 84 G HA3 0.361 4.321 3.960 -0.000 0.000 0.283 84 G C -1.651 173.268 174.900 0.031 0.000 1.308 84 G CA -0.391 44.726 45.100 0.027 0.000 0.892 84 G HN 0.689 nan 8.290 nan 0.000 0.504 85 V N 0.481 120.362 119.914 -0.056 0.000 2.483 85 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 85 V C -0.906 175.043 176.094 -0.241 0.000 1.035 85 V CA -0.639 61.598 62.300 -0.105 0.000 0.896 85 V CB 1.153 32.870 31.823 -0.176 0.000 0.986 85 V HN 0.578 nan 8.190 nan 0.000 0.447 86 Y N 3.519 123.731 120.300 -0.146 0.000 2.360 86 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 86 Y C -0.523 175.363 175.900 -0.024 0.000 1.039 86 Y CA -0.625 57.516 58.100 0.068 0.000 1.109 86 Y CB 1.583 40.157 38.460 0.190 0.000 1.201 86 Y HN 0.536 nan 8.280 nan 0.000 0.458 87 Y N 1.279 121.899 120.300 0.535 0.000 2.442 87 Y HA 0.505 5.054 4.550 -0.000 0.000 0.344 87 Y C -0.266 175.873 175.900 0.397 0.000 0.976 87 Y CA -1.467 56.910 58.100 0.462 0.000 1.040 87 Y CB 1.465 40.206 38.460 0.469 0.000 1.228 87 Y HN 0.750 nan 8.280 nan 0.000 0.451 88 c N 1.648 120.373 118.600 0.208 0.000 2.366 88 c HA 0.814 5.384 4.570 -0.000 0.000 0.345 88 c C -0.742 173.416 174.090 0.114 0.000 1.209 88 c CA -1.034 55.106 56.329 -0.316 0.000 2.050 88 c CB 0.145 41.971 42.510 -1.140 0.000 2.359 88 c HN 0.765 nan 8.230 nan 0.000 0.527 89 F N 2.989 122.872 119.950 -0.111 0.000 2.507 89 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 89 F C -0.206 175.488 175.800 -0.176 0.000 1.116 89 F CA -0.469 57.328 58.000 -0.338 0.000 0.930 89 F CB 1.489 40.136 39.000 -0.589 0.000 1.146 89 F HN 0.788 nan 8.300 nan 0.000 0.447 90 Q N 4.659 123.945 119.800 -0.856 0.000 2.431 90 Q HA 0.371 4.711 4.340 -0.000 0.000 0.249 90 Q C -0.374 175.039 176.000 -0.977 0.000 1.025 90 Q CA -0.240 55.172 55.803 -0.653 0.000 0.835 90 Q CB 1.183 29.784 28.738 -0.228 0.000 1.207 90 Q HN 1.018 nan 8.270 nan 0.000 0.490 91 G N 2.082 110.385 108.800 -0.828 0.000 4.433 91 G HA2 0.253 4.212 3.960 -0.000 0.000 0.304 91 G HA3 0.253 4.212 3.960 -0.000 0.000 0.304 91 G C 0.376 175.220 174.900 -0.093 0.000 1.254 91 G CA -0.172 44.553 45.100 -0.623 0.000 0.999 91 G HN 0.568 nan 8.290 nan 0.000 0.576 92 S N -0.836 114.962 115.700 0.164 0.000 2.830 92 S HA 0.138 4.608 4.470 -0.000 0.000 0.249 92 S C 0.302 175.124 174.600 0.370 0.000 1.084 92 S CA -0.106 58.258 58.200 0.273 0.000 0.852 92 S CB 0.260 63.487 63.200 0.044 0.000 0.802 92 S HN 0.570 nan 8.310 nan 0.000 0.481 93 H N 2.024 121.188 119.070 0.156 0.000 2.504 93 H HA 0.614 5.169 4.556 -0.000 0.000 0.322 93 H C -0.805 174.408 175.328 -0.191 0.000 1.055 93 H CA -0.454 55.596 56.048 0.003 0.000 1.231 93 H CB 0.795 30.535 29.762 -0.036 0.000 1.417 93 H HN -0.089 nan 8.280 nan 0.000 0.472 94 V N 8.364 127.742 119.914 -0.894 0.000 2.572 94 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 94 V C -1.738 173.790 176.094 -0.942 0.000 1.039 94 V CA -1.266 60.397 62.300 -1.062 0.000 1.055 94 V CB 0.913 32.240 31.823 -0.827 0.000 0.969 94 V HN 0.857 nan 8.190 nan 0.000 0.482 95 P HA 0.192 nan 4.420 nan 0.000 0.276 95 P C -0.859 176.275 177.300 -0.276 0.000 1.235 95 P CA -0.355 62.507 63.100 -0.396 0.000 0.772 95 P CB 0.431 32.033 31.700 -0.164 0.000 0.871 96 F N 1.801 121.696 119.950 -0.091 0.000 2.487 96 F HA 0.167 4.694 4.527 -0.000 0.000 0.364 96 F C 1.319 177.075 175.800 -0.072 0.000 1.126 96 F CA 0.417 58.319 58.000 -0.164 0.000 1.135 96 F CB -0.552 38.424 39.000 -0.041 0.000 1.127 96 F HN 0.121 nan 8.300 nan 0.000 0.559 97 T N 3.655 118.215 114.554 0.010 0.000 2.918 97 T HA 0.549 4.899 4.350 -0.000 0.000 0.286 97 T C -0.678 174.087 174.700 0.109 0.000 1.026 97 T CA -0.530 61.641 62.100 0.117 0.000 1.031 97 T CB 1.274 70.204 68.868 0.102 0.000 1.046 97 T HN 0.108 nan 8.240 nan 0.000 0.479 98 F N 0.891 120.983 119.950 0.237 0.000 2.425 98 F HA 0.596 5.123 4.527 -0.000 0.000 0.331 98 F C 1.144 177.067 175.800 0.205 0.000 1.085 98 F CA -0.339 57.830 58.000 0.282 0.000 1.028 98 F CB 1.239 40.357 39.000 0.197 0.000 1.177 98 F HN 0.716 nan 8.300 nan 0.000 0.487 99 G N 0.308 109.371 108.800 0.439 0.000 2.539 99 G HA2 0.286 4.246 3.960 -0.000 0.000 0.258 99 G HA3 0.286 4.246 3.960 -0.000 0.000 0.258 99 G C 0.567 175.695 174.900 0.380 0.000 1.202 99 G CA -0.131 45.151 45.100 0.303 0.000 0.851 99 G HN 0.759 nan 8.290 nan 0.000 0.556 100 S N -0.293 115.560 115.700 0.255 0.000 2.595 100 S HA 0.328 4.798 4.470 -0.000 0.000 0.235 100 S C 1.297 176.036 174.600 0.232 0.000 0.974 100 S CA 0.477 58.820 58.200 0.239 0.000 0.942 100 S CB -0.716 62.574 63.200 0.150 0.000 0.766 100 S HN 2.339 nan 8.310 nan 0.000 0.536 101 G N -0.364 108.537 108.800 0.169 0.000 2.719 101 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 101 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 101 G C -0.661 174.198 174.900 -0.069 0.000 1.201 101 G CA -0.556 44.423 45.100 -0.201 0.000 0.768 101 G HN 0.479 nan 8.290 nan 0.000 0.629 102 T N 2.043 116.558 114.554 -0.065 0.000 2.840 102 T HA 0.491 4.840 4.350 -0.000 0.000 0.287 102 T C 0.174 174.923 174.700 0.081 0.000 0.991 102 T CA -0.636 61.493 62.100 0.049 0.000 0.964 102 T CB 1.631 70.559 68.868 0.100 0.000 0.954 102 T HN 0.663 nan 8.240 nan 0.000 0.438 103 K N 3.761 124.203 120.400 0.070 0.000 2.284 103 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 103 K C -0.460 176.218 176.600 0.130 0.000 1.081 103 K CA -0.747 55.600 56.287 0.099 0.000 0.910 103 K CB 0.375 32.923 32.500 0.081 0.000 1.088 103 K HN 0.324 nan 8.250 nan 0.000 0.478 104 L N 5.208 126.546 121.223 0.192 0.000 2.283 104 L HA 0.235 4.575 4.340 -0.000 0.000 0.287 104 L C -0.440 176.517 176.870 0.146 0.000 1.073 104 L CA 0.415 55.355 54.840 0.168 0.000 0.822 104 L CB 0.668 42.894 42.059 0.277 0.000 1.186 104 L HN 0.758 nan 8.230 nan 0.000 0.436 105 E N 5.303 125.578 120.200 0.125 0.000 2.166 105 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 105 E C -1.013 175.656 176.600 0.115 0.000 0.941 105 E CA -0.742 55.748 56.400 0.149 0.000 0.784 105 E CB 1.465 31.288 29.700 0.206 0.000 1.115 105 E HN 0.650 nan 8.360 nan 0.000 0.399 106 I N 4.855 125.474 120.570 0.081 0.000 2.301 106 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 106 I C 0.293 176.395 176.117 -0.025 0.000 1.046 106 I CA -0.415 60.892 61.300 0.011 0.000 1.282 106 I CB 0.859 38.832 38.000 -0.045 0.000 1.409 106 I HN 0.364 nan 8.210 nan 0.000 0.484 107 K N 6.541 126.945 120.400 0.006 0.000 2.355 107 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 107 K C -0.055 176.402 176.600 -0.239 0.000 1.003 107 K CA -0.145 56.141 56.287 -0.001 0.000 0.957 107 K CB 0.929 33.474 32.500 0.074 0.000 0.939 107 K HN 0.534 nan 8.250 nan 0.000 0.482 108 R N 0.052 120.281 120.500 -0.451 0.000 2.747 108 R HA 0.175 4.515 4.340 -0.000 0.000 0.272 108 R C -1.057 175.109 176.300 -0.224 0.000 1.032 108 R CA -0.608 55.223 56.100 -0.449 0.000 0.896 108 R CB 1.686 31.485 30.300 -0.835 0.000 1.253 108 R HN 0.830 nan 8.270 nan 0.000 0.461 109 T N -0.426 114.068 114.554 -0.101 0.000 2.918 109 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 109 T C 0.598 175.385 174.700 0.144 0.000 1.045 109 T CA -0.693 61.427 62.100 0.033 0.000 1.114 109 T CB 0.948 69.830 68.868 0.023 0.000 0.965 109 T HN 0.215 nan 8.240 nan 0.000 0.540 110 V N 1.928 121.970 119.914 0.213 0.000 2.694 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 110 V C 0.728 176.974 176.094 0.253 0.000 1.054 110 V CA 0.296 62.770 62.300 0.290 0.000 1.161 110 V CB -0.061 31.869 31.823 0.179 0.000 0.916 110 V HN 1.256 nan 8.190 nan 0.000 0.490 111 A N 4.529 127.557 122.820 0.348 0.000 2.381 111 A HA 0.838 5.158 4.320 -0.000 0.000 0.299 111 A C -0.111 177.672 177.584 0.332 0.000 1.049 111 A CA -0.183 52.017 52.037 0.271 0.000 0.715 111 A CB 1.414 20.552 19.000 0.230 0.000 1.222 111 A HN 1.321 nan 8.150 nan 0.000 0.428 112 A N 3.853 126.814 122.820 0.234 0.000 2.371 112 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 112 A C -2.302 175.354 177.584 0.119 0.000 1.089 112 A CA -1.296 50.865 52.037 0.208 0.000 0.794 112 A CB -0.153 18.922 19.000 0.125 0.000 1.029 112 A HN 0.607 nan 8.150 nan 0.000 0.488 113 P HA 0.300 nan 4.420 nan 0.000 0.284 113 P C -0.815 176.451 177.300 -0.056 0.000 1.258 113 P CA -0.334 62.763 63.100 -0.005 0.000 0.824 113 P CB 1.351 32.875 31.700 -0.293 0.000 1.038 114 S N 0.861 116.536 115.700 -0.043 0.000 2.457 114 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 114 S C 0.320 174.696 174.600 -0.373 0.000 1.163 114 S CA -0.737 57.322 58.200 -0.235 0.000 1.078 114 S CB 0.910 63.985 63.200 -0.209 0.000 0.987 114 S HN 0.476 nan 8.310 nan 0.000 0.482 115 V N 2.300 121.935 119.914 -0.465 0.000 2.483 115 V HA 0.816 4.935 4.120 -0.000 0.000 0.295 115 V C -1.357 174.411 176.094 -0.542 0.000 1.035 115 V CA -0.685 61.404 62.300 -0.351 0.000 0.896 115 V CB 0.520 32.215 31.823 -0.212 0.000 0.986 115 V HN 0.679 nan 8.190 nan 0.000 0.447 116 F N 5.099 125.002 119.950 -0.079 0.000 2.551 116 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 116 F C -0.165 175.486 175.800 -0.248 0.000 1.089 116 F CA -0.706 57.171 58.000 -0.205 0.000 0.915 116 F CB 2.087 40.910 39.000 -0.295 0.000 1.186 116 F HN 0.562 nan 8.300 nan 0.000 0.456 117 I N 2.757 123.260 120.570 -0.112 0.000 2.433 117 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 117 I C -1.645 174.349 176.117 -0.204 0.000 1.001 117 I CA -0.677 60.624 61.300 0.002 0.000 1.119 117 I CB 1.128 39.257 38.000 0.215 0.000 1.289 117 I HN 0.428 nan 8.210 nan 0.000 0.438 118 F N 8.543 128.601 119.950 0.180 0.000 2.427 118 F HA 0.519 5.046 4.527 -0.000 0.000 0.348 118 F C -2.107 173.671 175.800 -0.036 0.000 1.125 118 F CA -2.160 55.862 58.000 0.037 0.000 0.989 118 F CB 1.183 40.205 39.000 0.038 0.000 1.165 118 F HN 0.261 nan 8.300 nan 0.000 0.442 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -2.648 174.555 177.300 -0.161 0.000 1.252 119 P CA -1.668 61.186 63.100 -0.409 0.000 0.802 119 P CB 0.456 31.490 31.700 -1.111 0.000 1.035 120 P HA 0.020 nan 4.420 nan 0.000 0.269 120 P C 0.112 177.314 177.300 -0.163 0.000 1.209 120 P CA 0.210 63.176 63.100 -0.223 0.000 0.776 120 P CB 0.291 31.717 31.700 -0.457 0.000 0.876 121 S N 0.849 116.474 115.700 -0.125 0.000 2.601 121 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 121 S C 0.710 175.262 174.600 -0.081 0.000 1.305 121 S CA -0.325 57.823 58.200 -0.086 0.000 1.022 121 S CB 0.660 63.817 63.200 -0.071 0.000 0.940 121 S HN 0.307 nan 8.310 nan 0.000 0.525 122 D N 1.128 121.498 120.400 -0.050 0.000 2.149 122 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 122 D C 1.764 178.041 176.300 -0.039 0.000 0.990 122 D CA 1.741 55.721 54.000 -0.034 0.000 0.839 122 D CB -0.108 40.683 40.800 -0.015 0.000 0.948 122 D HN 0.803 nan 8.370 nan 0.000 0.460 123 E N 0.366 120.541 120.200 -0.041 0.000 2.097 123 E HA -0.277 4.072 4.350 -0.000 0.000 0.196 123 E C 2.042 178.613 176.600 -0.048 0.000 1.000 123 E CA 0.915 57.291 56.400 -0.040 0.000 0.804 123 E CB -0.095 29.581 29.700 -0.040 0.000 0.740 123 E HN 0.357 nan 8.360 nan 0.000 0.454 124 Q N 0.628 120.388 119.800 -0.067 0.000 2.083 124 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 124 Q C 2.310 178.261 176.000 -0.081 0.000 0.969 124 Q CA 0.751 56.507 55.803 -0.079 0.000 0.838 124 Q CB 0.037 28.712 28.738 -0.105 0.000 0.900 124 Q HN 0.305 nan 8.270 nan 0.000 0.436 125 L N 1.090 122.258 121.223 -0.092 0.000 2.079 125 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 125 L C 2.744 179.595 176.870 -0.032 0.000 1.081 125 L CA 1.532 56.328 54.840 -0.073 0.000 0.752 125 L CB -0.537 41.490 42.059 -0.053 0.000 0.896 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 K N 0.239 120.622 120.400 -0.028 0.000 2.147 126 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 126 K C 2.131 178.721 176.600 -0.018 0.000 1.049 126 K CA 1.743 58.020 56.287 -0.016 0.000 0.936 126 K CB -0.003 32.488 32.500 -0.016 0.000 0.722 126 K HN 0.381 nan 8.250 nan 0.000 0.446 127 S N -1.368 114.316 115.700 -0.028 0.000 2.527 127 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 127 S C 1.353 175.939 174.600 -0.022 0.000 0.985 127 S CA 0.770 58.955 58.200 -0.025 0.000 0.921 127 S CB 0.254 63.434 63.200 -0.032 0.000 0.772 127 S HN 0.562 nan 8.310 nan 0.000 0.529 128 G N 0.437 109.223 108.800 -0.023 0.000 2.231 128 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.206 128 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.206 128 G C 0.218 175.105 174.900 -0.022 0.000 0.996 128 G CA 0.107 45.199 45.100 -0.015 0.000 0.645 128 G HN 1.242 nan 8.290 nan 0.000 0.498 129 T N -1.877 112.649 114.554 -0.047 0.000 2.930 129 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 129 T C -0.394 174.227 174.700 -0.131 0.000 1.052 129 T CA 0.144 62.205 62.100 -0.065 0.000 1.017 129 T CB 2.451 71.284 68.868 -0.058 0.000 1.137 129 T HN 1.809 nan 8.240 nan 0.000 0.511 130 A N 1.259 123.973 122.820 -0.177 0.000 2.411 130 A HA 0.673 4.993 4.320 -0.000 0.000 0.285 130 A C -0.298 177.127 177.584 -0.266 0.000 1.129 130 A CA -0.771 51.057 52.037 -0.348 0.000 0.736 130 A CB 1.123 19.696 19.000 -0.712 0.000 1.186 130 A HN 0.721 nan 8.150 nan 0.000 0.445 131 S N 1.216 116.784 115.700 -0.219 0.000 2.438 131 S HA 0.459 4.929 4.470 -0.000 0.000 0.316 131 S C -0.274 174.249 174.600 -0.127 0.000 1.084 131 S CA -0.462 57.644 58.200 -0.156 0.000 1.107 131 S CB 1.269 64.406 63.200 -0.104 0.000 0.981 131 S HN 1.192 nan 8.310 nan 0.000 0.466 132 V N 5.993 125.833 119.914 -0.125 0.000 2.394 132 V HA 0.609 4.729 4.120 -0.000 0.000 0.282 132 V C -0.548 175.628 176.094 0.138 0.000 1.031 132 V CA -0.293 62.026 62.300 0.032 0.000 0.881 132 V CB 1.138 33.032 31.823 0.118 0.000 0.982 132 V HN 0.592 nan 8.190 nan 0.000 0.451 133 V N 6.478 126.600 119.914 0.347 0.000 2.472 133 V HA 0.461 4.581 4.120 -0.000 0.000 0.290 133 V C 0.072 176.556 176.094 0.651 0.000 1.037 133 V CA -0.484 62.097 62.300 0.467 0.000 0.908 133 V CB 1.478 33.499 31.823 0.331 0.000 0.985 133 V HN 1.029 nan 8.190 nan 0.000 0.454 134 c N 6.627 125.592 118.600 0.608 0.000 2.345 134 c HA 0.650 5.220 4.570 -0.000 0.000 0.323 134 c C -0.548 173.723 174.090 0.302 0.000 1.276 134 c CA -0.602 55.935 56.329 0.347 0.000 1.543 134 c CB 0.275 42.786 42.510 0.003 0.000 2.211 134 c HN 0.908 nan 8.230 nan 0.000 0.493 135 L N 6.866 128.271 121.223 0.304 0.000 2.343 135 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 135 L C -1.492 175.539 176.870 0.269 0.000 0.996 135 L CA -0.490 54.551 54.840 0.335 0.000 0.831 135 L CB 1.332 43.689 42.059 0.495 0.000 1.232 135 L HN 0.616 nan 8.230 nan 0.000 0.413 136 L N 5.226 126.566 121.223 0.196 0.000 2.257 136 L HA 0.411 4.751 4.340 -0.000 0.000 0.290 136 L C -0.051 177.025 176.870 0.344 0.000 1.044 136 L CA 0.086 54.994 54.840 0.114 0.000 0.810 136 L CB 1.025 42.986 42.059 -0.163 0.000 1.193 136 L HN 0.532 nan 8.230 nan 0.000 0.425 137 N N 2.648 121.557 118.700 0.348 0.000 2.405 137 N HA 0.350 5.090 4.740 -0.000 0.000 0.299 137 N C -0.718 175.005 175.510 0.355 0.000 1.075 137 N CA -0.388 52.889 53.050 0.379 0.000 0.884 137 N CB 0.891 39.636 38.487 0.431 0.000 1.194 137 N HN 0.388 nan 8.380 nan 0.000 0.491 138 N N 1.775 120.623 118.700 0.247 0.000 2.637 138 N HA -0.234 4.506 4.740 -0.000 0.000 0.287 138 N C -1.304 174.323 175.510 0.195 0.000 1.130 138 N CA 1.029 54.160 53.050 0.134 0.000 0.764 138 N CB -1.221 37.333 38.487 0.112 0.000 0.935 138 N HN 0.463 nan 8.380 nan 0.000 0.558 139 F N -0.768 119.227 119.950 0.075 0.000 2.640 139 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 139 F C -0.784 175.147 175.800 0.218 0.000 1.077 139 F CA -1.414 56.608 58.000 0.037 0.000 0.965 139 F CB 1.421 40.263 39.000 -0.263 0.000 1.351 139 F HN 0.064 nan 8.300 nan 0.000 0.487 140 Y N 1.757 122.248 120.300 0.318 0.000 2.436 140 Y HA 0.505 5.055 4.550 -0.000 0.000 0.327 140 Y C -3.015 173.206 175.900 0.536 0.000 1.138 140 Y CA -2.095 56.218 58.100 0.355 0.000 1.042 140 Y CB 2.474 41.044 38.460 0.183 0.000 1.302 140 Y HN 0.539 nan 8.280 nan 0.000 0.439 141 P HA 0.168 nan 4.420 nan 0.000 0.277 141 P C 0.130 177.443 177.300 0.021 0.000 1.271 141 P CA -0.157 62.635 63.100 -0.513 0.000 0.795 141 P CB 1.194 32.664 31.700 -0.382 0.000 1.101 142 R N 0.005 120.308 120.500 -0.327 0.000 2.159 142 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 142 R C 0.030 176.351 176.300 0.035 0.000 1.131 142 R CA 1.195 57.033 56.100 -0.437 0.000 0.982 142 R CB -0.305 29.381 30.300 -1.024 0.000 0.868 142 R HN 0.440 nan 8.270 nan 0.000 0.453 143 E N 0.496 120.714 120.200 0.029 0.000 2.328 143 E HA 0.229 4.579 4.350 -0.000 0.000 0.265 143 E C -0.961 175.741 176.600 0.171 0.000 1.057 143 E CA 0.533 56.969 56.400 0.060 0.000 0.916 143 E CB 1.385 31.085 29.700 -0.000 0.000 0.993 143 E HN 0.403 nan 8.360 nan 0.000 0.446 144 A N 3.595 126.459 122.820 0.072 0.000 2.594 144 A HA 0.641 4.961 4.320 -0.000 0.000 0.295 144 A C -1.118 176.440 177.584 -0.044 0.000 1.071 144 A CA -0.879 51.153 52.037 -0.008 0.000 0.685 144 A CB 1.520 20.366 19.000 -0.257 0.000 1.285 144 A HN 0.400 nan 8.150 nan 0.000 0.405 145 K N 1.616 121.977 120.400 -0.066 0.000 2.483 145 K HA 0.614 4.934 4.320 -0.000 0.000 0.256 145 K C -1.688 174.853 176.600 -0.098 0.000 0.961 145 K CA -0.357 55.893 56.287 -0.061 0.000 0.873 145 K CB 1.565 34.037 32.500 -0.046 0.000 1.107 145 K HN 0.474 nan 8.250 nan 0.000 0.432 146 V N 4.775 124.631 119.914 -0.097 0.000 2.398 146 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 146 V C -0.541 175.461 176.094 -0.153 0.000 1.026 146 V CA -0.600 61.599 62.300 -0.168 0.000 0.868 146 V CB 1.475 33.199 31.823 -0.165 0.000 0.982 146 V HN 0.781 nan 8.190 nan 0.000 0.443 147 Q N 3.347 123.015 119.800 -0.220 0.000 2.337 147 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 147 Q C -1.582 174.306 176.000 -0.188 0.000 1.043 147 Q CA -0.520 55.211 55.803 -0.120 0.000 0.794 147 Q CB 2.692 31.395 28.738 -0.059 0.000 1.281 147 Q HN 0.717 nan 8.270 nan 0.000 0.446 148 W N 2.389 123.687 121.300 -0.002 0.000 2.365 148 W HA 0.377 5.038 4.660 0.000 0.000 0.316 148 W C 0.091 176.585 176.519 -0.042 0.000 1.164 148 W CA -0.458 56.886 57.345 -0.002 0.000 1.204 148 W CB 0.999 30.476 29.460 0.028 0.000 1.213 148 W HN 0.066 nan 8.180 nan 0.000 0.539 149 K N 2.936 123.441 120.400 0.174 0.000 2.426 149 K HA 0.529 4.849 4.320 -0.000 0.000 0.254 149 K C -1.383 175.175 176.600 -0.069 0.000 0.936 149 K CA -1.023 55.274 56.287 0.018 0.000 0.801 149 K CB 2.074 34.551 32.500 -0.038 0.000 1.139 149 K HN 0.237 nan 8.250 nan 0.000 0.424 150 V N 3.303 123.103 119.914 -0.190 0.000 2.349 150 V HA 0.129 4.249 4.120 -0.000 0.000 0.284 150 V C -0.459 175.395 176.094 -0.401 0.000 1.014 150 V CA -0.681 61.352 62.300 -0.446 0.000 0.826 150 V CB 1.003 32.494 31.823 -0.553 0.000 1.009 150 V HN 0.796 nan 8.190 nan 0.000 0.431 151 D N 4.559 124.749 120.400 -0.350 0.000 2.699 151 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 151 D C 0.851 177.066 176.300 -0.142 0.000 1.136 151 D CA 1.113 54.989 54.000 -0.205 0.000 0.668 151 D CB -0.925 39.789 40.800 -0.143 0.000 1.060 151 D HN 0.842 nan 8.370 nan 0.000 0.429 152 N N -2.928 115.693 118.700 -0.132 0.000 2.900 152 N HA -0.230 4.510 4.740 -0.000 0.000 0.240 152 N C 0.037 175.499 175.510 -0.080 0.000 0.953 152 N CA 1.468 54.464 53.050 -0.089 0.000 0.950 152 N CB -1.181 37.266 38.487 -0.066 0.000 1.102 152 N HN 0.653 nan 8.380 nan 0.000 0.593 153 A N 0.161 122.917 122.820 -0.106 0.000 2.290 153 A HA 0.615 4.935 4.320 -0.000 0.000 0.310 153 A C 0.144 177.689 177.584 -0.065 0.000 1.202 153 A CA -0.498 51.488 52.037 -0.085 0.000 0.837 153 A CB 0.656 19.591 19.000 -0.108 0.000 1.139 153 A HN 0.231 nan 8.150 nan 0.000 0.509 154 L N 2.485 123.689 121.223 -0.032 0.000 2.410 154 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 154 L C 0.092 176.971 176.870 0.015 0.000 1.144 154 L CA 0.454 55.295 54.840 0.002 0.000 0.863 154 L CB 0.430 42.491 42.059 0.003 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 3.193 123.029 119.800 0.060 0.000 2.293 155 Q HA 0.373 4.713 4.340 -0.000 0.000 0.251 155 Q C -0.511 175.530 176.000 0.069 0.000 0.930 155 Q CA -0.037 55.801 55.803 0.059 0.000 0.893 155 Q CB 1.502 30.298 28.738 0.097 0.000 1.215 155 Q HN 0.690 nan 8.270 nan 0.000 0.425 156 S N -0.470 115.255 115.700 0.041 0.000 2.547 156 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 156 S C 0.495 175.113 174.600 0.031 0.000 1.118 156 S CA 0.301 58.525 58.200 0.041 0.000 0.947 156 S CB 1.023 64.240 63.200 0.028 0.000 1.053 156 S HN 0.863 nan 8.310 nan 0.000 0.482 157 G N 3.697 112.519 108.800 0.036 0.000 2.196 157 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 157 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 157 G C 0.178 175.087 174.900 0.016 0.000 0.975 157 G CA 0.816 45.932 45.100 0.026 0.000 0.648 157 G HN 1.100 nan 8.290 nan 0.000 0.538 158 N N -0.190 118.514 118.700 0.006 0.000 2.338 158 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 158 N C 0.153 175.624 175.510 -0.064 0.000 1.199 158 N CA 0.514 53.550 53.050 -0.024 0.000 0.879 158 N CB 0.222 38.690 38.487 -0.032 0.000 1.159 158 N HN 0.788 nan 8.380 nan 0.000 0.514 159 S N -1.206 114.481 115.700 -0.021 0.000 2.588 159 S HA 0.608 5.078 4.470 -0.000 0.000 0.275 159 S C -0.972 173.663 174.600 0.059 0.000 1.130 159 S CA -0.821 57.369 58.200 -0.017 0.000 0.855 159 S CB 2.450 65.671 63.200 0.034 0.000 1.116 159 S HN 0.117 nan 8.310 nan 0.000 0.472 160 Q N 0.135 119.984 119.800 0.082 0.000 2.359 160 Q HA 0.448 4.788 4.340 -0.000 0.000 0.274 160 Q C -1.386 174.689 176.000 0.125 0.000 1.074 160 Q CA -0.545 55.311 55.803 0.088 0.000 0.810 160 Q CB 2.735 31.505 28.738 0.054 0.000 1.342 160 Q HN 0.741 nan 8.270 nan 0.000 0.427 161 E N 0.681 120.948 120.200 0.112 0.000 2.202 161 E HA 0.579 4.929 4.350 -0.000 0.000 0.272 161 E C -1.130 175.527 176.600 0.095 0.000 0.951 161 E CA -0.537 55.934 56.400 0.118 0.000 0.813 161 E CB 2.252 32.017 29.700 0.107 0.000 1.151 161 E HN 0.284 nan 8.360 nan 0.000 0.398 162 S N 1.292 117.054 115.700 0.104 0.000 2.548 162 S HA 0.533 5.003 4.470 -0.000 0.000 0.276 162 S C -1.418 173.246 174.600 0.107 0.000 1.129 162 S CA -0.619 57.634 58.200 0.089 0.000 0.931 162 S CB 1.272 64.520 63.200 0.080 0.000 1.068 162 S HN 0.233 nan 8.310 nan 0.000 0.480 163 V N 3.562 123.533 119.914 0.094 0.000 2.709 163 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 163 V C 0.501 176.658 176.094 0.105 0.000 1.062 163 V CA -0.816 61.549 62.300 0.108 0.000 0.901 163 V CB 1.900 33.767 31.823 0.073 0.000 1.003 163 V HN 1.019 nan 8.190 nan 0.000 0.425 164 T N 0.474 115.101 114.554 0.122 0.000 2.849 164 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 164 T C 0.055 174.853 174.700 0.164 0.000 1.004 164 T CA -0.603 61.563 62.100 0.110 0.000 1.021 164 T CB 1.231 70.147 68.868 0.081 0.000 1.013 164 T HN 0.557 nan 8.240 nan 0.000 0.527 165 E N 0.421 120.694 120.200 0.121 0.000 2.421 165 E HA 0.142 4.491 4.350 -0.000 0.000 0.253 165 E C 0.199 176.838 176.600 0.064 0.000 1.277 165 E CA -0.396 56.089 56.400 0.142 0.000 0.968 165 E CB 0.315 30.067 29.700 0.086 0.000 1.040 165 E HN 0.701 nan 8.360 nan 0.000 0.512 166 Q N 1.030 120.808 119.800 -0.036 0.000 2.332 166 Q HA -0.014 4.326 4.340 -0.000 0.000 0.263 166 Q C -0.368 175.525 176.000 -0.179 0.000 0.979 166 Q CA -0.033 55.574 55.803 -0.328 0.000 0.885 166 Q CB 0.661 29.183 28.738 -0.359 0.000 1.218 166 Q HN 0.288 nan 8.270 nan 0.000 0.405 167 D N 1.461 121.737 120.400 -0.207 0.000 2.383 167 D HA 0.006 4.646 4.640 -0.000 0.000 0.252 167 D C 0.141 176.382 176.300 -0.097 0.000 1.166 167 D CA 0.179 54.110 54.000 -0.116 0.000 0.879 167 D CB 1.205 41.941 40.800 -0.107 0.000 1.164 167 D HN 0.537 nan 8.370 nan 0.000 0.462 168 S N 3.762 119.428 115.700 -0.056 0.000 2.402 168 S HA -0.108 4.361 4.470 -0.000 0.000 0.229 168 S C 1.773 176.349 174.600 -0.040 0.000 1.021 168 S CA 0.616 58.793 58.200 -0.038 0.000 0.974 168 S CB 0.237 63.429 63.200 -0.014 0.000 0.800 168 S HN 0.525 nan 8.310 nan 0.000 0.484 169 K N 1.287 121.665 120.400 -0.037 0.000 2.057 169 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 169 K C 0.876 177.450 176.600 -0.043 0.000 1.050 169 K CA 1.660 57.928 56.287 -0.031 0.000 0.935 169 K CB -0.232 32.255 32.500 -0.022 0.000 0.715 169 K HN 0.557 nan 8.250 nan 0.000 0.439 170 D N -2.373 117.990 120.400 -0.061 0.000 2.539 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.232 170 D C -0.294 175.934 176.300 -0.119 0.000 1.256 170 D CA -0.150 53.807 54.000 -0.073 0.000 0.810 170 D CB 0.407 41.179 40.800 -0.047 0.000 1.090 170 D HN -0.160 nan 8.370 nan 0.000 0.519 171 S N -0.403 115.208 115.700 -0.148 0.000 3.635 171 S HA -0.155 4.315 4.470 -0.000 0.000 0.328 171 S C 0.450 174.891 174.600 -0.265 0.000 1.135 171 S CA 1.080 59.148 58.200 -0.221 0.000 0.942 171 S CB -2.448 60.602 63.200 -0.250 0.000 0.930 171 S HN 0.816 nan 8.310 nan 0.000 0.512 172 T N -1.404 113.008 114.554 -0.237 0.000 2.948 172 T HA 0.801 5.151 4.350 -0.000 0.000 0.285 172 T C -0.351 174.090 174.700 -0.433 0.000 1.019 172 T CA -0.711 61.255 62.100 -0.224 0.000 1.013 172 T CB 1.161 69.973 68.868 -0.093 0.000 1.117 172 T HN 0.150 nan 8.240 nan 0.000 0.533 173 Y N -0.760 119.324 120.300 -0.361 0.000 2.621 173 Y HA 0.704 5.253 4.550 -0.000 0.000 0.334 173 Y C 0.435 175.962 175.900 -0.622 0.000 1.074 173 Y CA -0.959 56.840 58.100 -0.501 0.000 1.149 173 Y CB 2.490 40.530 38.460 -0.700 0.000 1.302 173 Y HN 0.741 nan 8.280 nan 0.000 0.501 174 S N 1.320 116.964 115.700 -0.094 0.000 2.540 174 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 174 S C -1.704 173.058 174.600 0.269 0.000 1.123 174 S CA -0.680 57.607 58.200 0.145 0.000 0.907 174 S CB 1.780 65.064 63.200 0.139 0.000 1.081 174 S HN 0.564 nan 8.310 nan 0.000 0.476 175 L N 1.639 123.124 121.223 0.437 0.000 2.327 175 L HA 0.917 5.257 4.340 -0.000 0.000 0.258 175 L C -0.907 176.105 176.870 0.235 0.000 1.024 175 L CA -0.178 54.851 54.840 0.314 0.000 0.825 175 L CB 2.189 44.457 42.059 0.349 0.000 1.386 175 L HN 0.647 nan 8.230 nan 0.000 0.417 176 S N 1.374 117.188 115.700 0.190 0.000 2.668 176 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 176 S C -1.474 173.248 174.600 0.203 0.000 1.170 176 S CA -0.401 57.915 58.200 0.194 0.000 0.994 176 S CB 1.502 64.800 63.200 0.163 0.000 1.051 176 S HN 0.654 nan 8.310 nan 0.000 0.484 177 S N 3.118 118.981 115.700 0.271 0.000 2.478 177 S HA 0.701 5.170 4.470 -0.000 0.000 0.312 177 S C -0.856 174.029 174.600 0.475 0.000 1.094 177 S CA -0.318 58.104 58.200 0.370 0.000 1.081 177 S CB 1.064 64.524 63.200 0.432 0.000 1.007 177 S HN 0.736 nan 8.310 nan 0.000 0.475 178 T N 5.099 119.817 114.554 0.274 0.000 2.791 178 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 178 T C -0.788 173.837 174.700 -0.125 0.000 0.999 178 T CA -0.401 61.761 62.100 0.104 0.000 0.952 178 T CB 0.912 69.814 68.868 0.056 0.000 0.938 178 T HN 0.478 nan 8.240 nan 0.000 0.444 179 L N 4.437 125.377 121.223 -0.472 0.000 2.257 179 L HA 0.543 4.883 4.340 -0.000 0.000 0.290 179 L C -0.209 176.466 176.870 -0.326 0.000 1.044 179 L CA 0.218 54.672 54.840 -0.643 0.000 0.810 179 L CB 0.737 42.002 42.059 -1.323 0.000 1.193 179 L HN 0.572 nan 8.230 nan 0.000 0.425 180 T N 6.489 120.928 114.554 -0.192 0.000 2.779 180 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 180 T C -0.193 174.465 174.700 -0.071 0.000 0.987 180 T CA -0.387 61.642 62.100 -0.118 0.000 0.966 180 T CB 0.997 69.818 68.868 -0.079 0.000 0.933 180 T HN 0.474 nan 8.240 nan 0.000 0.442 181 L N 1.359 122.554 121.223 -0.046 0.000 2.301 181 L HA 0.686 5.026 4.340 -0.000 0.000 0.249 181 L C 0.101 176.981 176.870 0.017 0.000 1.069 181 L CA -1.327 53.526 54.840 0.021 0.000 0.865 181 L CB 2.049 44.177 42.059 0.115 0.000 1.467 181 L HN 0.658 nan 8.230 nan 0.000 0.419 182 S N -0.556 115.178 115.700 0.056 0.000 2.578 182 S HA 0.222 4.692 4.470 -0.000 0.000 0.283 182 S C 0.682 175.334 174.600 0.087 0.000 1.195 182 S CA -0.843 57.384 58.200 0.045 0.000 1.050 182 S CB 1.692 64.918 63.200 0.043 0.000 1.012 182 S HN 0.676 nan 8.310 nan 0.000 0.511 183 K N 2.218 122.655 120.400 0.062 0.000 2.127 183 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 183 K C 1.743 178.432 176.600 0.149 0.000 1.047 183 K CA 2.078 58.433 56.287 0.112 0.000 0.927 183 K CB -1.723 30.816 32.500 0.064 0.000 0.716 183 K HN 0.723 nan 8.250 nan 0.000 0.450 184 A N 1.922 124.798 122.820 0.093 0.000 1.849 184 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 184 A C 1.930 179.559 177.584 0.075 0.000 1.202 184 A CA 2.260 54.337 52.037 0.067 0.000 0.629 184 A CB -1.161 17.864 19.000 0.043 0.000 0.834 184 A HN 0.486 nan 8.150 nan 0.000 0.447 185 D N -2.316 118.147 120.400 0.106 0.000 2.149 185 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 185 D C 1.699 178.142 176.300 0.238 0.000 0.990 185 D CA 1.568 55.653 54.000 0.142 0.000 0.839 185 D CB -0.236 40.676 40.800 0.187 0.000 0.948 185 D HN 0.572 nan 8.370 nan 0.000 0.460 186 Y N 1.796 122.183 120.300 0.145 0.000 2.145 186 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 186 Y C 1.977 177.983 175.900 0.177 0.000 1.145 186 Y CA 1.358 59.572 58.100 0.190 0.000 1.148 186 Y CB -0.044 38.447 38.460 0.053 0.000 0.981 186 Y HN -0.123 nan 8.280 nan 0.000 0.507 187 E N 0.549 120.782 120.200 0.055 0.000 2.160 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 187 E C 1.886 178.415 176.600 -0.118 0.000 0.991 187 E CA 1.405 57.780 56.400 -0.041 0.000 0.810 187 E CB -0.325 29.390 29.700 0.024 0.000 0.742 187 E HN 0.515 nan 8.360 nan 0.000 0.466 188 K N 0.020 120.307 120.400 -0.188 0.000 2.574 188 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 188 K C 0.471 176.664 176.600 -0.679 0.000 1.035 188 K CA 0.581 56.621 56.287 -0.412 0.000 0.982 188 K CB 0.098 32.308 32.500 -0.484 0.000 0.795 188 K HN 0.182 nan 8.250 nan 0.000 0.491 189 H N -1.416 117.632 119.070 -0.036 0.000 2.894 189 H HA 0.216 4.772 4.556 -0.000 0.000 0.368 189 H C 0.303 175.596 175.328 -0.059 0.000 1.181 189 H CA -0.653 55.337 56.048 -0.096 0.000 1.146 189 H CB 2.044 31.675 29.762 -0.219 0.000 1.839 189 H HN -0.208 nan 8.280 nan 0.000 0.557 190 K N 0.645 121.052 120.400 0.012 0.000 2.354 190 K HA 0.184 4.504 4.320 -0.000 0.000 0.210 190 K C -0.200 176.391 176.600 -0.015 0.000 1.184 190 K CA 0.321 56.626 56.287 0.030 0.000 0.880 190 K CB 0.742 33.246 32.500 0.006 0.000 1.328 190 K HN 0.206 nan 8.250 nan 0.000 0.466 191 V N 3.130 122.934 119.914 -0.183 0.000 2.408 191 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 191 V C -1.043 174.739 176.094 -0.520 0.000 1.047 191 V CA -0.245 61.913 62.300 -0.238 0.000 0.937 191 V CB 0.183 31.904 31.823 -0.171 0.000 0.999 191 V HN 0.149 nan 8.190 nan 0.000 0.472 192 Y N 3.355 123.409 120.300 -0.410 0.000 2.345 192 Y HA 0.700 5.250 4.550 -0.000 0.000 0.331 192 Y C 0.377 176.136 175.900 -0.235 0.000 0.959 192 Y CA -0.370 57.501 58.100 -0.381 0.000 1.204 192 Y CB 1.756 39.770 38.460 -0.742 0.000 1.135 192 Y HN 0.721 nan 8.280 nan 0.000 0.477 193 A N 1.950 124.785 122.820 0.024 0.000 2.355 193 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 193 A C -1.245 176.324 177.584 -0.024 0.000 1.117 193 A CA -0.699 51.342 52.037 0.007 0.000 0.785 193 A CB 1.146 20.112 19.000 -0.056 0.000 1.254 193 A HN 0.816 nan 8.150 nan 0.000 0.453 194 c N 2.232 120.708 118.600 -0.207 0.000 2.356 194 c HA 0.634 5.204 4.570 -0.000 0.000 0.324 194 c C -0.371 173.509 174.090 -0.351 0.000 1.167 194 c CA -0.416 55.582 56.329 -0.551 0.000 1.420 194 c CB -0.419 41.628 42.510 -0.771 0.000 2.036 194 c HN 0.905 nan 8.230 nan 0.000 0.435 195 E N 4.415 124.427 120.200 -0.313 0.000 2.109 195 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 195 E C -0.697 175.774 176.600 -0.215 0.000 0.954 195 E CA -0.283 55.991 56.400 -0.210 0.000 0.779 195 E CB 1.651 31.264 29.700 -0.146 0.000 1.093 195 E HN 0.731 nan 8.360 nan 0.000 0.401 196 V N 2.815 122.616 119.914 -0.189 0.000 2.547 196 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 196 V C -0.803 175.216 176.094 -0.125 0.000 1.040 196 V CA -0.128 62.067 62.300 -0.176 0.000 0.913 196 V CB 1.927 33.624 31.823 -0.209 0.000 0.992 196 V HN 0.659 nan 8.190 nan 0.000 0.449 197 T N 6.188 120.680 114.554 -0.103 0.000 2.864 197 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 197 T C -0.916 173.767 174.700 -0.028 0.000 1.011 197 T CA -0.134 61.927 62.100 -0.066 0.000 0.975 197 T CB -0.072 68.758 68.868 -0.064 0.000 0.962 197 T HN 0.973 nan 8.240 nan 0.000 0.448 198 H N 1.951 120.943 119.070 -0.130 0.000 2.821 198 H HA 0.285 4.840 4.556 -0.000 0.000 0.373 198 H C 0.810 176.101 175.328 -0.061 0.000 1.165 198 H CA -0.601 55.374 56.048 -0.122 0.000 1.154 198 H CB 2.133 31.782 29.762 -0.189 0.000 1.765 198 H HN 0.625 nan 8.280 nan 0.000 0.549 199 Q N 2.334 121.661 119.800 -0.789 0.000 2.197 199 Q HA -0.109 4.231 4.340 -0.000 0.000 0.207 199 Q C 1.419 177.249 176.000 -0.283 0.000 0.984 199 Q CA 2.006 57.520 55.803 -0.482 0.000 0.869 199 Q CB -0.302 28.160 28.738 -0.459 0.000 0.906 199 Q HN 0.864 nan 8.270 nan 0.000 0.426 200 G N -0.045 108.614 108.800 -0.236 0.000 2.744 200 G HA2 0.085 4.045 3.960 -0.000 0.000 0.211 200 G HA3 0.085 4.045 3.960 -0.000 0.000 0.211 200 G C 0.215 175.148 174.900 0.055 0.000 1.143 200 G CA -0.114 45.022 45.100 0.061 0.000 0.788 200 G HN 0.193 nan 8.290 nan 0.000 0.534 201 L N 1.465 122.699 121.223 0.018 0.000 2.298 201 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 201 L C 1.563 178.418 176.870 -0.025 0.000 1.013 201 L CA -0.591 54.251 54.840 0.002 0.000 0.824 201 L CB 2.013 44.072 42.059 0.001 0.000 1.221 201 L HN 0.162 nan 8.230 nan 0.000 0.418 202 S N 0.393 116.081 115.700 -0.020 0.000 2.399 202 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 202 S C 0.713 175.296 174.600 -0.029 0.000 1.022 202 S CA 0.370 58.555 58.200 -0.025 0.000 0.983 202 S CB -0.105 63.084 63.200 -0.018 0.000 0.803 202 S HN 0.548 nan 8.310 nan 0.000 0.480 203 S N 2.513 118.194 115.700 -0.030 0.000 2.538 203 S HA 0.558 5.028 4.470 -0.000 0.000 0.288 203 S C -2.958 171.617 174.600 -0.043 0.000 1.108 203 S CA -1.379 56.800 58.200 -0.035 0.000 0.971 203 S CB 1.860 65.040 63.200 -0.032 0.000 1.041 203 S HN 0.235 nan 8.310 nan 0.000 0.483 204 P HA 0.132 nan 4.420 nan 0.000 0.267 204 P C -0.766 176.492 177.300 -0.070 0.000 1.205 204 P CA -0.153 62.910 63.100 -0.063 0.000 0.765 204 P CB 0.394 32.055 31.700 -0.065 0.000 0.828 205 V N 4.193 124.056 119.914 -0.085 0.000 2.509 205 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 205 V C 0.768 176.796 176.094 -0.110 0.000 1.047 205 V CA 0.229 62.473 62.300 -0.093 0.000 0.952 205 V CB 1.372 33.132 31.823 -0.105 0.000 0.988 205 V HN 0.580 nan 8.190 nan 0.000 0.469 206 T N 4.997 119.493 114.554 -0.096 0.000 2.815 206 T HA 0.426 4.776 4.350 -0.000 0.000 0.289 206 T C -0.449 174.201 174.700 -0.084 0.000 1.000 206 T CA -0.572 61.468 62.100 -0.100 0.000 0.958 206 T CB 0.997 69.817 68.868 -0.079 0.000 0.944 206 T HN 0.513 nan 8.240 nan 0.000 0.442 207 K N 2.770 123.114 120.400 -0.092 0.000 2.339 207 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 207 K C -0.255 176.353 176.600 0.014 0.000 0.986 207 K CA -0.422 55.838 56.287 -0.044 0.000 0.866 207 K CB 0.788 33.250 32.500 -0.064 0.000 1.103 207 K HN 0.689 nan 8.250 nan 0.000 0.441 208 S N 2.421 118.156 115.700 0.057 0.000 2.740 208 S HA 0.875 5.345 4.470 -0.000 0.000 0.300 208 S C -0.900 173.825 174.600 0.208 0.000 1.147 208 S CA -0.804 57.444 58.200 0.080 0.000 0.871 208 S CB 0.957 64.152 63.200 -0.008 0.000 1.173 208 S HN 0.460 nan 8.310 nan 0.000 0.510 209 F N -1.332 118.709 119.950 0.151 0.000 2.693 209 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 209 F C -1.654 174.253 175.800 0.179 0.000 1.129 209 F CA -1.089 56.997 58.000 0.142 0.000 0.948 209 F CB 0.835 39.920 39.000 0.141 0.000 1.315 209 F HN 0.500 nan 8.300 nan 0.000 0.447 210 N N 2.065 120.976 118.700 0.352 0.000 2.419 210 N HA 0.276 5.016 4.740 -0.000 0.000 0.277 210 N C -0.705 175.043 175.510 0.396 0.000 1.006 210 N CA -0.639 52.557 53.050 0.244 0.000 0.923 210 N CB 1.994 40.572 38.487 0.151 0.000 1.140 210 N HN 0.639 nan 8.380 nan 0.000 0.488 211 R N 1.290 121.992 120.500 0.336 0.000 2.494 211 R HA -0.029 4.311 4.340 -0.000 0.000 0.291 211 R C 1.326 177.746 176.300 0.200 0.000 0.953 211 R CA 1.312 57.590 56.100 0.298 0.000 1.098 211 R CB -0.160 30.186 30.300 0.077 0.000 0.911 211 R HN 0.877 nan 8.270 nan 0.000 0.407 212 G N 3.683 112.602 108.800 0.199 0.000 3.024 212 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.339 212 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.339 212 G C 0.049 175.013 174.900 0.106 0.000 1.200 212 G CA 0.580 45.756 45.100 0.126 0.000 0.968 212 G HN 0.712 nan 8.290 nan 0.000 0.593 213 E N 1.958 122.210 120.200 0.086 0.000 1.881 213 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 213 E C 1.017 177.670 176.600 0.088 0.000 1.243 213 E CA -0.269 56.174 56.400 0.071 0.000 0.965 213 E CB -0.774 28.958 29.700 0.052 0.000 1.055 213 E HN 0.574 nan 8.360 nan 0.000 0.412 214 C N 0.000 119.359 119.300 0.099 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.089 59.018 0.118 0.000 1.963 214 C CB 0.000 27.812 27.740 0.119 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568