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 3l2e_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSAIQDYFVK NRVGHSKPWE SGKFKAADNF PDLSKHNNVM ASQLTKELYE DATA SEQUENCE KYWDKVTPNG VTFDKCIQTG VDNPGNKFYG KKTGCVFGDE YSYECYKEFF DATA SEQUENCE DKCIEEIHHF KPSDKHPAPD LDHNKLVGGV FEDKYVKSCR IRCGRSVKGV DATA SEQUENCE CLPPAMSRAE RRLVEKVVSD ALGGLKGDLA GKYYPLTTMN EKDQEQLIED DATA SEQUENCE HFLFEKPTGA LLTTSGCARD WPDGRGIWHN NEKNFLVWIN EEDHIRVISM DATA SEQUENCE QKGGDLKAVF SRFARGLLEV ERLMKECGHG LMHNDRLGYI CTCPTNMGTV DATA SEQUENCE VRASVHLRLA FLEKHPRFDE MLGKLRLGKR XXXXXXXXXT DSTYDISNWA DATA SEQUENCE RLGKSERELV QVLVDGVNLL IACDKKLEAG QSIDDMIPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.918 174.900 0.030 0.000 0.946 2 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 S N -0.383 115.338 115.700 0.034 0.000 2.078 3 S HA 0.632 5.102 4.470 -0.000 0.000 0.168 3 S C 1.252 175.886 174.600 0.056 0.000 1.542 3 S CA 0.362 58.591 58.200 0.048 0.000 1.223 3 S CB 1.266 64.492 63.200 0.044 0.000 1.152 3 S HN 1.033 nan 8.310 nan 0.000 0.452 4 A N 2.253 125.105 122.820 0.053 0.000 1.874 4 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 4 A C 1.761 179.394 177.584 0.082 0.000 1.189 4 A CA 0.705 52.772 52.037 0.050 0.000 0.615 4 A CB -0.587 18.426 19.000 0.021 0.000 0.830 4 A HN 0.665 nan 8.150 nan 0.000 0.443 5 I N -0.895 119.735 120.570 0.100 0.000 2.193 5 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 5 I C 2.699 178.976 176.117 0.267 0.000 1.084 5 I CA 1.610 63.009 61.300 0.165 0.000 1.365 5 I CB -0.384 37.736 38.000 0.200 0.000 1.064 5 I HN 0.355 nan 8.210 nan 0.000 0.410 6 Q N 1.399 121.335 119.800 0.226 0.000 2.118 6 Q HA -0.305 4.035 4.340 -0.000 0.000 0.211 6 Q C 1.544 177.653 176.000 0.182 0.000 0.998 6 Q CA 2.471 58.402 55.803 0.213 0.000 0.872 6 Q CB -0.255 28.559 28.738 0.127 0.000 0.925 6 Q HN 0.512 nan 8.270 nan 0.000 0.414 7 D N -1.743 118.732 120.400 0.125 0.000 2.149 7 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 7 D C 1.404 177.737 176.300 0.055 0.000 0.972 7 D CA 1.019 55.067 54.000 0.080 0.000 0.835 7 D CB -0.238 40.598 40.800 0.061 0.000 0.966 7 D HN 0.391 nan 8.370 nan 0.000 0.476 8 Y N 0.453 120.717 120.300 -0.060 0.000 2.040 8 Y HA -0.363 4.186 4.550 -0.001 0.000 0.275 8 Y C 1.666 177.454 175.900 -0.186 0.000 1.171 8 Y CA 1.660 59.648 58.100 -0.186 0.000 1.123 8 Y CB -0.439 37.812 38.460 -0.348 0.000 0.963 8 Y HN -0.025 nan 8.280 nan 0.000 0.493 9 F N -0.833 119.017 119.950 -0.167 0.000 2.269 9 F HA -0.218 4.309 4.527 -0.001 0.000 0.301 9 F C 2.239 177.952 175.800 -0.145 0.000 1.082 9 F CA 0.995 58.869 58.000 -0.209 0.000 1.360 9 F CB -0.474 38.521 39.000 -0.008 0.000 1.041 9 F HN -0.049 nan 8.300 nan 0.000 0.512 10 V N 0.138 120.091 119.914 0.065 0.000 2.392 10 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 10 V C 2.072 178.176 176.094 0.016 0.000 1.059 10 V CA 1.873 64.201 62.300 0.047 0.000 1.051 10 V CB -0.483 31.357 31.823 0.028 0.000 0.658 10 V HN 0.326 nan 8.190 nan 0.000 0.455 11 K N -0.425 119.940 120.400 -0.059 0.000 2.334 11 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 11 K C 0.852 177.399 176.600 -0.089 0.000 1.045 11 K CA 0.396 56.652 56.287 -0.051 0.000 1.004 11 K CB 0.149 32.613 32.500 -0.059 0.000 0.837 11 K HN 0.461 nan 8.250 nan 0.000 0.510 12 N N 0.307 118.878 118.700 -0.215 0.000 2.143 12 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 12 N C 1.152 176.605 175.510 -0.095 0.000 1.264 12 N CA -0.187 52.705 53.050 -0.264 0.000 0.897 12 N CB 0.578 38.675 38.487 -0.650 0.000 1.092 12 N HN -0.040 nan 8.380 nan 0.000 0.516 13 R N 1.208 121.755 120.500 0.079 0.000 2.162 13 R HA -0.105 4.235 4.340 -0.000 0.000 0.245 13 R C 0.896 177.255 176.300 0.099 0.000 1.129 13 R CA 1.271 57.498 56.100 0.212 0.000 0.940 13 R CB -0.892 29.498 30.300 0.150 0.000 0.875 13 R HN 0.221 nan 8.270 nan 0.000 0.437 14 V N -1.986 117.935 119.914 0.012 0.000 2.432 14 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 14 V C 0.901 176.928 176.094 -0.111 0.000 1.043 14 V CA -0.183 62.034 62.300 -0.139 0.000 0.925 14 V CB 1.565 33.246 31.823 -0.237 0.000 0.985 14 V HN 0.286 nan 8.190 nan 0.000 0.466 15 G N 3.262 112.007 108.800 -0.092 0.000 3.424 15 G HA2 0.215 4.175 3.960 -0.000 0.000 0.263 15 G HA3 0.215 4.175 3.960 -0.000 0.000 0.263 15 G C 0.277 175.277 174.900 0.167 0.000 1.310 15 G CA -0.302 44.827 45.100 0.048 0.000 1.089 15 G HN 0.912 nan 8.290 nan 0.000 0.534 16 H N 0.188 119.278 119.070 0.033 0.000 2.483 16 H HA 0.341 4.897 4.556 -0.000 0.000 0.338 16 H C 0.458 175.766 175.328 -0.033 0.000 1.152 16 H CA -0.811 55.247 56.048 0.016 0.000 1.264 16 H CB 1.502 31.288 29.762 0.041 0.000 1.510 16 H HN 0.294 nan 8.280 nan 0.000 0.530 17 S N 1.917 117.661 115.700 0.074 0.000 2.563 17 S HA 0.034 4.504 4.470 -0.000 0.000 0.284 17 S C -0.098 174.395 174.600 -0.178 0.000 1.331 17 S CA -0.557 57.618 58.200 -0.041 0.000 1.047 17 S CB 0.615 63.801 63.200 -0.022 0.000 0.859 17 S HN 0.532 nan 8.310 nan 0.000 0.514 18 K N 2.553 122.721 120.400 -0.385 0.000 2.357 18 K HA 0.242 4.561 4.320 -0.000 0.000 0.251 18 K C -2.144 173.983 176.600 -0.788 0.000 1.069 18 K CA -1.964 53.711 56.287 -1.021 0.000 0.994 18 K CB 1.138 32.901 32.500 -1.229 0.000 1.411 18 K HN 0.481 nan 8.250 nan 0.000 0.450 19 P HA -0.120 nan 4.420 nan 0.000 0.239 19 P C 0.455 177.990 177.300 0.392 0.000 1.184 19 P CA 0.633 63.842 63.100 0.181 0.000 0.760 19 P CB -0.063 31.803 31.700 0.277 0.000 0.884 20 W N 1.376 122.776 121.300 0.168 0.000 2.630 20 W HA 0.162 4.821 4.660 -0.001 0.000 0.271 20 W C 2.005 178.500 176.519 -0.039 0.000 1.244 20 W CA 0.700 58.005 57.345 -0.067 0.000 1.353 20 W CB -1.133 27.813 29.460 -0.856 0.000 1.080 20 W HN -0.010 nan 8.180 nan 0.000 0.594 21 E N 1.887 121.939 120.200 -0.247 0.000 2.051 21 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 21 E C 1.110 177.689 176.600 -0.035 0.000 0.979 21 E CA 1.293 57.641 56.400 -0.088 0.000 0.803 21 E CB -0.824 28.766 29.700 -0.183 0.000 0.761 21 E HN 0.078 nan 8.360 nan 0.000 0.451 22 S N 0.804 116.468 115.700 -0.061 0.000 2.686 22 S HA 0.391 4.860 4.470 -0.000 0.000 0.324 22 S C 0.984 175.579 174.600 -0.009 0.000 1.172 22 S CA -0.098 58.087 58.200 -0.025 0.000 1.127 22 S CB -0.141 63.046 63.200 -0.021 0.000 1.338 22 S HN 0.668 nan 8.310 nan 0.000 0.547 23 G N 3.362 112.157 108.800 -0.008 0.000 2.646 23 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.324 23 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.324 23 G C -0.130 174.765 174.900 -0.009 0.000 1.195 23 G CA 0.808 45.893 45.100 -0.026 0.000 0.976 23 G HN 1.087 nan 8.290 nan 0.000 0.546 24 K N 0.422 120.755 120.400 -0.112 0.000 2.559 24 K HA 0.715 5.035 4.320 -0.000 0.000 0.249 24 K C -1.838 174.623 176.600 -0.233 0.000 0.958 24 K CA -0.807 55.431 56.287 -0.080 0.000 0.901 24 K CB 0.197 32.655 32.500 -0.070 0.000 1.124 24 K HN 0.291 nan 8.250 nan 0.000 0.437 25 F N 2.728 122.788 119.950 0.183 0.000 2.617 25 F HA 0.414 4.941 4.527 -0.001 0.000 0.325 25 F C -0.058 175.891 175.800 0.248 0.000 1.179 25 F CA -0.873 57.242 58.000 0.192 0.000 0.965 25 F CB 1.808 40.946 39.000 0.229 0.000 1.232 25 F HN 0.270 nan 8.300 nan 0.000 0.461 26 K N 1.601 122.187 120.400 0.310 0.000 2.258 26 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 26 K C 1.112 177.599 176.600 -0.188 0.000 1.007 26 K CA 0.251 56.607 56.287 0.115 0.000 0.941 26 K CB 0.885 33.408 32.500 0.038 0.000 0.966 26 K HN 0.702 nan 8.250 nan 0.000 0.480 27 A N 2.454 124.772 122.820 -0.837 0.000 1.929 27 A HA -0.349 3.970 4.320 -0.000 0.000 0.221 27 A C 2.244 179.568 177.584 -0.433 0.000 1.211 27 A CA 2.711 53.964 52.037 -1.306 0.000 0.657 27 A CB -1.241 17.093 19.000 -1.110 0.000 0.827 27 A HN 0.878 nan 8.150 nan 0.000 0.462 28 A N -0.469 122.198 122.820 -0.256 0.000 1.917 28 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 28 A C 1.750 179.302 177.584 -0.052 0.000 1.182 28 A CA 2.051 54.008 52.037 -0.134 0.000 0.633 28 A CB -0.742 18.192 19.000 -0.111 0.000 0.819 28 A HN 0.550 nan 8.150 nan 0.000 0.448 29 D N -0.894 119.483 120.400 -0.038 0.000 2.221 29 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 29 D C 1.527 177.784 176.300 -0.073 0.000 0.982 29 D CA 1.525 55.519 54.000 -0.009 0.000 0.857 29 D CB -0.220 40.642 40.800 0.103 0.000 0.934 29 D HN 0.572 nan 8.370 nan 0.000 0.475 30 N N -0.905 117.755 118.700 -0.067 0.000 2.322 30 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 30 N C -0.173 175.248 175.510 -0.149 0.000 1.088 30 N CA -0.336 52.691 53.050 -0.039 0.000 0.885 30 N CB 0.063 38.647 38.487 0.162 0.000 1.013 30 N HN -0.095 nan 8.380 nan 0.000 0.472 31 F N 4.028 123.742 119.950 -0.393 0.000 2.593 31 F HA 0.145 4.672 4.527 -0.001 0.000 0.393 31 F C -1.796 173.737 175.800 -0.445 0.000 1.037 31 F CA -2.009 55.598 58.000 -0.655 0.000 1.195 31 F CB 0.102 38.862 39.000 -0.400 0.000 1.034 31 F HN 0.117 nan 8.300 nan 0.000 0.552 32 P HA 0.073 nan 4.420 nan 0.000 0.274 32 P C -1.252 175.548 177.300 -0.833 0.000 1.237 32 P CA -0.342 62.322 63.100 -0.726 0.000 0.793 32 P CB 0.863 32.181 31.700 -0.636 0.000 0.977 33 D N 1.567 121.706 120.400 -0.435 0.000 2.467 33 D HA 0.162 4.801 4.640 -0.000 0.000 0.220 33 D C 0.428 176.607 176.300 -0.201 0.000 1.103 33 D CA -0.269 53.570 54.000 -0.269 0.000 0.886 33 D CB -0.335 40.400 40.800 -0.109 0.000 1.025 33 D HN 0.199 nan 8.370 nan 0.000 0.514 34 L N 2.536 123.611 121.223 -0.247 0.000 2.653 34 L HA 0.073 4.413 4.340 -0.000 0.000 0.231 34 L C 1.857 178.753 176.870 0.043 0.000 1.153 34 L CA -0.066 54.672 54.840 -0.171 0.000 0.933 34 L CB -0.114 41.753 42.059 -0.320 0.000 1.175 34 L HN 0.313 nan 8.230 nan 0.000 0.473 35 S N -1.125 114.598 115.700 0.039 0.000 2.603 35 S HA -0.009 4.460 4.470 -0.000 0.000 0.229 35 S C 1.311 175.948 174.600 0.061 0.000 0.972 35 S CA 0.416 58.648 58.200 0.052 0.000 0.935 35 S CB -0.082 63.142 63.200 0.040 0.000 0.769 35 S HN 0.301 nan 8.310 nan 0.000 0.536 36 K N 0.480 120.935 120.400 0.093 0.000 2.506 36 K HA 0.306 4.625 4.320 -0.000 0.000 0.204 36 K C -0.752 175.843 176.600 -0.008 0.000 1.045 36 K CA -0.119 56.188 56.287 0.034 0.000 1.074 36 K CB 0.353 32.851 32.500 -0.003 0.000 0.842 36 K HN 0.474 nan 8.250 nan 0.000 0.514 37 H N 0.659 119.718 119.070 -0.019 0.000 2.517 37 H HA 0.304 4.860 4.556 -0.000 0.000 0.346 37 H C -0.008 175.317 175.328 -0.004 0.000 1.222 37 H CA -0.232 55.807 56.048 -0.015 0.000 1.314 37 H CB 1.103 30.847 29.762 -0.031 0.000 1.609 37 H HN -0.034 nan 8.280 nan 0.000 0.571 38 N N 1.685 120.453 118.700 0.115 0.000 2.707 38 N HA 0.068 4.808 4.740 -0.000 0.000 0.249 38 N C -1.758 173.799 175.510 0.078 0.000 1.299 38 N CA -0.432 52.658 53.050 0.068 0.000 0.769 38 N CB 0.153 38.651 38.487 0.018 0.000 1.236 38 N HN 0.798 nan 8.380 nan 0.000 0.524 39 N N -0.934 117.820 118.700 0.091 0.000 2.934 39 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 39 N C 0.310 175.858 175.510 0.064 0.000 1.466 39 N CA -0.763 52.331 53.050 0.072 0.000 0.858 39 N CB 0.878 39.414 38.487 0.082 0.000 1.459 39 N HN -0.198 nan 8.380 nan 0.000 0.532 40 V N -0.126 119.818 119.914 0.050 0.000 2.295 40 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 40 V C 2.336 178.481 176.094 0.085 0.000 1.049 40 V CA 1.872 64.199 62.300 0.046 0.000 1.024 40 V CB -0.734 31.095 31.823 0.010 0.000 0.648 40 V HN 0.798 nan 8.190 nan 0.000 0.447 41 M N 0.617 120.287 119.600 0.118 0.000 2.080 41 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 41 M C 2.146 178.547 176.300 0.168 0.000 1.068 41 M CA 2.747 58.194 55.300 0.245 0.000 1.109 41 M CB -0.840 31.866 32.600 0.177 0.000 1.342 41 M HN 0.332 nan 8.290 nan 0.000 0.405 42 A N -0.687 122.170 122.820 0.062 0.000 1.969 42 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 42 A C 2.211 179.838 177.584 0.071 0.000 1.169 42 A CA 1.987 54.033 52.037 0.015 0.000 0.635 42 A CB -0.832 18.171 19.000 0.005 0.000 0.810 42 A HN 0.641 nan 8.150 nan 0.000 0.445 43 S N -0.324 115.430 115.700 0.090 0.000 2.402 43 S HA -0.114 4.355 4.470 -0.000 0.000 0.229 43 S C 1.911 176.584 174.600 0.121 0.000 1.021 43 S CA 1.358 59.613 58.200 0.091 0.000 0.974 43 S CB -0.121 63.124 63.200 0.076 0.000 0.800 43 S HN 0.614 nan 8.310 nan 0.000 0.484 44 Q N -0.154 119.749 119.800 0.171 0.000 2.392 44 Q HA 0.331 4.670 4.340 -0.000 0.000 0.219 44 Q C 0.283 176.482 176.000 0.333 0.000 0.895 44 Q CA -0.064 55.871 55.803 0.219 0.000 0.929 44 Q CB -0.381 28.454 28.738 0.162 0.000 1.077 44 Q HN 0.367 nan 8.270 nan 0.000 0.532 45 L N 2.615 124.044 121.223 0.343 0.000 2.410 45 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 45 L C -0.018 177.014 176.870 0.271 0.000 1.152 45 L CA 0.566 55.587 54.840 0.301 0.000 0.855 45 L CB 0.788 42.932 42.059 0.142 0.000 1.129 45 L HN 0.137 nan 8.230 nan 0.000 0.463 46 T N 0.679 115.397 114.554 0.274 0.000 2.906 46 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 46 T C 0.900 175.662 174.700 0.104 0.000 1.061 46 T CA -0.978 61.233 62.100 0.186 0.000 1.000 46 T CB 1.535 70.460 68.868 0.095 0.000 1.103 46 T HN 0.445 nan 8.240 nan 0.000 0.486 47 K N 1.014 121.279 120.400 -0.225 0.000 2.127 47 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 47 K C 1.768 178.238 176.600 -0.217 0.000 1.050 47 K CA 2.027 57.982 56.287 -0.554 0.000 0.929 47 K CB -0.358 31.792 32.500 -0.583 0.000 0.715 47 K HN 0.742 nan 8.250 nan 0.000 0.457 48 E N 0.411 120.535 120.200 -0.127 0.000 2.047 48 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 48 E C 2.170 178.693 176.600 -0.128 0.000 0.987 48 E CA 0.691 57.023 56.400 -0.112 0.000 0.799 48 E CB -0.236 29.413 29.700 -0.085 0.000 0.752 48 E HN 0.196 nan 8.360 nan 0.000 0.449 49 L N -0.416 120.767 121.223 -0.066 0.000 2.141 49 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 49 L C 2.218 178.998 176.870 -0.150 0.000 1.094 49 L CA 0.971 55.735 54.840 -0.127 0.000 0.763 49 L CB -0.268 41.848 42.059 0.096 0.000 0.908 49 L HN 0.202 nan 8.230 nan 0.000 0.437 50 Y N 0.762 121.042 120.300 -0.033 0.000 2.184 50 Y HA -0.259 4.291 4.550 -0.000 0.000 0.290 50 Y C 2.639 178.528 175.900 -0.018 0.000 1.129 50 Y CA 1.810 59.952 58.100 0.070 0.000 1.144 50 Y CB -0.015 38.627 38.460 0.303 0.000 0.995 50 Y HN 0.164 nan 8.280 nan 0.000 0.513 51 E N 0.217 120.367 120.200 -0.084 0.000 2.118 51 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 51 E C 2.218 178.789 176.600 -0.049 0.000 0.992 51 E CA 1.432 57.777 56.400 -0.091 0.000 0.804 51 E CB -0.135 29.502 29.700 -0.106 0.000 0.741 51 E HN 0.440 nan 8.360 nan 0.000 0.458 52 K N -0.708 119.541 120.400 -0.252 0.000 2.103 52 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 52 K C 1.343 177.721 176.600 -0.372 0.000 1.052 52 K CA 1.283 57.340 56.287 -0.383 0.000 0.945 52 K CB 0.018 32.122 32.500 -0.659 0.000 0.722 52 K HN 0.278 nan 8.250 nan 0.000 0.443 53 Y N -1.920 118.153 120.300 -0.378 0.000 2.462 53 Y HA -0.016 4.534 4.550 -0.000 0.000 0.253 53 Y C 1.713 177.278 175.900 -0.558 0.000 1.095 53 Y CA -0.521 57.248 58.100 -0.552 0.000 1.283 53 Y CB 0.104 37.854 38.460 -1.184 0.000 1.138 53 Y HN 0.268 nan 8.280 nan 0.000 0.522 54 W N 3.250 124.157 121.300 -0.656 0.000 2.305 54 W HA -0.296 4.364 4.660 -0.000 0.000 0.308 54 W C 1.368 177.361 176.519 -0.876 0.000 1.226 54 W CA 2.511 59.421 57.345 -0.724 0.000 1.253 54 W CB -0.275 28.678 29.460 -0.846 0.000 1.146 54 W HN 0.227 nan 8.180 nan 0.000 0.507 55 D N -0.247 119.458 120.400 -1.158 0.000 2.349 55 D HA 0.032 4.672 4.640 -0.000 0.000 0.214 55 D C 0.260 176.002 176.300 -0.929 0.000 1.063 55 D CA 0.051 52.989 54.000 -1.770 0.000 0.847 55 D CB -0.620 39.284 40.800 -1.494 0.000 0.933 55 D HN 0.143 nan 8.370 nan 0.000 0.513 56 K N 0.894 121.013 120.400 -0.468 0.000 2.183 56 K HA 0.442 4.762 4.320 -0.000 0.000 0.274 56 K C -1.331 175.271 176.600 0.005 0.000 1.009 56 K CA -0.588 55.615 56.287 -0.141 0.000 0.888 56 K CB 1.420 33.953 32.500 0.056 0.000 1.078 56 K HN -0.161 nan 8.250 nan 0.000 0.459 57 V N 3.260 123.171 119.914 -0.006 0.000 2.656 57 V HA 0.216 4.336 4.120 -0.000 0.000 0.307 57 V C 0.167 176.270 176.094 0.014 0.000 1.051 57 V CA -0.923 61.418 62.300 0.069 0.000 0.893 57 V CB 1.902 33.768 31.823 0.070 0.000 0.999 57 V HN 1.034 nan 8.190 nan 0.000 0.426 58 T N 2.229 116.810 114.554 0.044 0.000 2.813 58 T HA 0.211 4.561 4.350 -0.000 0.000 0.297 58 T C -1.682 172.973 174.700 -0.075 0.000 1.036 58 T CA -1.176 60.903 62.100 -0.034 0.000 1.044 58 T CB 0.930 69.846 68.868 0.080 0.000 0.993 58 T HN 0.467 nan 8.240 nan 0.000 0.535 59 P HA -0.075 nan 4.420 nan 0.000 0.218 59 P C 1.060 178.320 177.300 -0.066 0.000 1.146 59 P CA 0.940 63.892 63.100 -0.248 0.000 0.813 59 P CB -0.018 31.309 31.700 -0.621 0.000 0.778 60 N N -1.716 117.000 118.700 0.027 0.000 2.336 60 N HA 0.065 4.805 4.740 -0.000 0.000 0.189 60 N C 1.241 176.816 175.510 0.109 0.000 1.113 60 N CA 1.069 54.175 53.050 0.094 0.000 0.858 60 N CB 0.090 38.649 38.487 0.120 0.000 0.970 60 N HN 0.144 nan 8.380 nan 0.000 0.471 61 G N 0.412 109.270 108.800 0.097 0.000 2.141 61 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 61 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 61 G C 0.123 175.108 174.900 0.142 0.000 0.982 61 G CA 0.039 45.207 45.100 0.114 0.000 0.662 61 G HN 0.175 nan 8.290 nan 0.000 0.527 62 V N 1.875 121.884 119.914 0.158 0.000 2.740 62 V HA 0.516 4.635 4.120 -0.000 0.000 0.303 62 V C 1.312 177.562 176.094 0.260 0.000 1.054 62 V CA 0.758 63.179 62.300 0.203 0.000 1.106 62 V CB 1.158 33.124 31.823 0.240 0.000 0.957 62 V HN 0.795 nan 8.190 nan 0.000 0.486 63 T N 1.123 115.833 114.554 0.259 0.000 2.948 63 T HA 0.431 4.780 4.350 -0.000 0.000 0.285 63 T C 0.597 175.425 174.700 0.215 0.000 1.019 63 T CA -0.434 61.823 62.100 0.261 0.000 1.013 63 T CB 1.127 70.178 68.868 0.305 0.000 1.117 63 T HN 0.319 nan 8.240 nan 0.000 0.533 64 F N 1.042 120.894 119.950 -0.162 0.000 2.146 64 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 64 F C 1.676 177.368 175.800 -0.179 0.000 1.096 64 F CA 1.257 58.950 58.000 -0.512 0.000 1.275 64 F CB -0.846 37.763 39.000 -0.651 0.000 1.008 64 F HN 0.713 nan 8.300 nan 0.000 0.480 65 D N -0.072 120.351 120.400 0.038 0.000 2.149 65 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 65 D C 2.087 178.389 176.300 0.004 0.000 0.990 65 D CA 1.458 55.490 54.000 0.054 0.000 0.839 65 D CB -0.148 40.824 40.800 0.287 0.000 0.948 65 D HN 0.051 nan 8.370 nan 0.000 0.460 66 K N 0.456 120.901 120.400 0.074 0.000 2.103 66 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 66 K C 1.604 178.230 176.600 0.043 0.000 1.048 66 K CA 1.154 57.490 56.287 0.080 0.000 0.930 66 K CB -0.636 31.934 32.500 0.116 0.000 0.716 66 K HN 0.229 nan 8.250 nan 0.000 0.444 67 C N 0.106 119.407 119.300 0.002 0.000 2.457 67 C HA 0.066 4.525 4.460 -0.000 0.000 0.278 67 C C 2.304 177.234 174.990 -0.099 0.000 1.309 67 C CA 0.589 59.627 59.018 0.033 0.000 1.735 67 C CB -0.833 27.011 27.740 0.173 0.000 1.992 67 C HN 0.680 nan 8.230 nan 0.000 0.493 68 I N -0.752 119.621 120.570 -0.328 0.000 3.883 68 I HA 0.106 4.276 4.170 -0.000 0.000 0.326 68 I C 2.197 178.204 176.117 -0.183 0.000 1.283 68 I CA 0.583 61.688 61.300 -0.325 0.000 1.161 68 I CB -0.621 37.009 38.000 -0.617 0.000 1.012 68 I HN 0.100 nan 8.210 nan 0.000 0.421 69 Q N 1.792 121.528 119.800 -0.106 0.000 2.096 69 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 69 Q C 2.279 178.262 176.000 -0.029 0.000 0.982 69 Q CA 2.848 58.623 55.803 -0.047 0.000 0.850 69 Q CB -0.686 28.069 28.738 0.027 0.000 0.901 69 Q HN 0.527 nan 8.270 nan 0.000 0.422 70 T N -1.513 113.034 114.554 -0.011 0.000 2.867 70 T HA -0.051 4.298 4.350 -0.000 0.000 0.268 70 T C 1.519 176.227 174.700 0.013 0.000 1.057 70 T CA 1.380 63.486 62.100 0.009 0.000 1.136 70 T CB -0.594 68.284 68.868 0.018 0.000 0.874 70 T HN 0.541 nan 8.240 nan 0.000 0.466 71 G N 0.226 109.018 108.800 -0.013 0.000 2.448 71 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 71 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 71 G C 1.611 176.493 174.900 -0.030 0.000 1.135 71 G CA 0.900 45.998 45.100 -0.003 0.000 0.784 71 G HN 0.503 nan 8.290 nan 0.000 0.543 72 V N 0.966 120.814 119.914 -0.110 0.000 2.488 72 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 72 V C 2.157 178.307 176.094 0.092 0.000 1.046 72 V CA 1.734 63.925 62.300 -0.181 0.000 1.053 72 V CB -0.171 31.531 31.823 -0.201 0.000 0.679 72 V HN 0.201 nan 8.190 nan 0.000 0.458 73 D N 0.181 120.624 120.400 0.071 0.000 2.347 73 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 73 D C 0.523 176.880 176.300 0.095 0.000 0.985 73 D CA 0.569 54.616 54.000 0.079 0.000 0.879 73 D CB -0.033 40.789 40.800 0.036 0.000 0.919 73 D HN 0.422 nan 8.370 nan 0.000 0.526 74 N N 0.981 119.760 118.700 0.132 0.000 2.762 74 N HA 0.117 4.857 4.740 -0.000 0.000 0.252 74 N C -2.032 173.519 175.510 0.069 0.000 1.269 74 N CA -0.961 52.135 53.050 0.077 0.000 0.799 74 N CB 2.353 40.876 38.487 0.059 0.000 1.173 74 N HN -0.013 nan 8.380 nan 0.000 0.516 75 P HA -0.077 nan 4.420 nan 0.000 0.220 75 P C 0.872 178.116 177.300 -0.093 0.000 1.148 75 P CA 1.107 63.967 63.100 -0.400 0.000 0.803 75 P CB 0.500 31.816 31.700 -0.639 0.000 0.782 76 G N 0.396 109.197 108.800 0.002 0.000 2.880 76 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.617 76 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.617 76 G C -0.381 174.551 174.900 0.055 0.000 1.493 76 G CA -0.436 44.722 45.100 0.098 0.000 0.916 76 G HN 0.263 nan 8.290 nan 0.000 0.553 77 N N -0.339 118.398 118.700 0.062 0.000 2.717 77 N HA 0.392 5.131 4.740 -0.000 0.000 0.314 77 N C 1.005 176.482 175.510 -0.055 0.000 1.324 77 N CA -0.502 52.547 53.050 -0.003 0.000 0.902 77 N CB 0.599 39.052 38.487 -0.058 0.000 1.126 77 N HN 0.588 nan 8.380 nan 0.000 0.579 78 K N -0.075 120.231 120.400 -0.156 0.000 2.397 78 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 78 K C 0.297 176.496 176.600 -0.669 0.000 1.022 78 K CA 0.180 56.209 56.287 -0.430 0.000 1.141 78 K CB 0.174 32.347 32.500 -0.545 0.000 0.857 78 K HN 0.318 nan 8.250 nan 0.000 0.514 79 F N -1.419 118.399 119.950 -0.220 0.000 2.680 79 F HA 0.124 4.650 4.527 -0.000 0.000 0.290 79 F C 1.204 176.919 175.800 -0.140 0.000 1.114 79 F CA -0.070 57.794 58.000 -0.228 0.000 1.333 79 F CB 0.126 38.926 39.000 -0.333 0.000 1.091 79 F HN -0.007 nan 8.300 nan 0.000 0.606 80 Y N 0.687 121.074 120.300 0.145 0.000 2.471 80 Y HA 0.421 4.971 4.550 -0.000 0.000 0.286 80 Y C 1.500 177.423 175.900 0.037 0.000 1.188 80 Y CA -0.020 58.129 58.100 0.081 0.000 1.286 80 Y CB -0.414 38.086 38.460 0.067 0.000 1.072 80 Y HN 0.113 nan 8.280 nan 0.000 0.517 81 G N 1.417 110.282 108.800 0.108 0.000 2.545 81 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 81 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 81 G C -1.014 173.910 174.900 0.040 0.000 1.314 81 G CA -0.627 44.505 45.100 0.053 0.000 0.906 81 G HN 0.205 nan 8.290 nan 0.000 0.563 82 K N 0.358 120.776 120.400 0.031 0.000 2.502 82 K HA 0.555 4.874 4.320 -0.000 0.000 0.254 82 K C -0.114 176.501 176.600 0.025 0.000 0.947 82 K CA -0.960 55.342 56.287 0.026 0.000 0.834 82 K CB 0.795 33.303 32.500 0.014 0.000 1.112 82 K HN 0.427 nan 8.250 nan 0.000 0.427 83 K N 1.599 122.020 120.400 0.035 0.000 2.148 83 K HA 0.262 4.582 4.320 -0.000 0.000 0.239 83 K C 0.824 177.433 176.600 0.015 0.000 1.018 83 K CA -0.607 55.693 56.287 0.023 0.000 0.923 83 K CB 0.980 33.501 32.500 0.035 0.000 1.117 83 K HN 0.558 nan 8.250 nan 0.000 0.477 84 T N -0.149 114.405 114.554 -0.001 0.000 2.770 84 T HA 0.010 4.359 4.350 -0.000 0.000 0.258 84 T C 0.924 175.638 174.700 0.024 0.000 1.039 84 T CA 1.476 63.572 62.100 -0.008 0.000 1.143 84 T CB -0.356 68.492 68.868 -0.035 0.000 0.866 84 T HN 0.828 nan 8.240 nan 0.000 0.428 85 G N 1.044 109.860 108.800 0.026 0.000 2.147 85 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 85 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 85 G C 0.307 175.228 174.900 0.035 0.000 1.005 85 G CA 0.113 45.234 45.100 0.035 0.000 0.713 85 G HN 1.130 nan 8.290 nan 0.000 0.515 86 C N -3.161 116.163 119.300 0.039 0.000 3.249 86 C HA 0.889 5.349 4.460 -0.000 0.000 0.350 86 C C -0.362 174.644 174.990 0.027 0.000 1.431 86 C CA -0.561 58.495 59.018 0.063 0.000 1.209 86 C CB 1.711 29.554 27.740 0.172 0.000 1.546 86 C HN 1.241 nan 8.230 nan 0.000 0.450 87 V N -0.409 119.538 119.914 0.054 0.000 3.204 87 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 87 V C -1.212 174.881 176.094 -0.001 0.000 1.328 87 V CA -0.340 61.937 62.300 -0.039 0.000 1.035 87 V CB 2.033 33.879 31.823 0.039 0.000 1.095 87 V HN 0.883 nan 8.190 nan 0.000 0.442 88 F N 1.068 121.067 119.950 0.081 0.000 2.410 88 F HA 0.526 5.053 4.527 -0.000 0.000 0.349 88 F C 1.441 177.272 175.800 0.052 0.000 1.117 88 F CA -0.026 57.992 58.000 0.030 0.000 1.104 88 F CB 1.885 40.824 39.000 -0.103 0.000 1.122 88 F HN 0.708 nan 8.300 nan 0.000 0.483 89 G N 1.523 110.508 108.800 0.308 0.000 2.453 89 G HA2 0.021 3.981 3.960 -0.000 0.000 0.215 89 G HA3 0.021 3.981 3.960 -0.000 0.000 0.215 89 G C -0.336 174.645 174.900 0.136 0.000 1.147 89 G CA 0.570 45.790 45.100 0.200 0.000 0.802 89 G HN 0.685 nan 8.290 nan 0.000 0.535 90 D N -2.474 117.994 120.400 0.113 0.000 2.713 90 D HA 0.041 4.681 4.640 -0.000 0.000 0.306 90 D C 0.784 176.995 176.300 -0.147 0.000 1.299 90 D CA -0.291 53.715 54.000 0.011 0.000 0.823 90 D CB -0.066 40.785 40.800 0.085 0.000 1.353 90 D HN 0.169 nan 8.370 nan 0.000 0.447 91 E N -0.761 119.258 120.200 -0.302 0.000 2.463 91 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 91 E C 0.222 176.460 176.600 -0.602 0.000 1.045 91 E CA 0.958 57.058 56.400 -0.500 0.000 0.872 91 E CB -0.423 28.938 29.700 -0.566 0.000 0.797 91 E HN 0.560 nan 8.360 nan 0.000 0.538 92 Y N 0.115 120.330 120.300 -0.141 0.000 2.442 92 Y HA 0.234 4.784 4.550 -0.001 0.000 0.250 92 Y C 2.450 178.225 175.900 -0.209 0.000 1.113 92 Y CA 0.094 58.101 58.100 -0.156 0.000 1.273 92 Y CB 0.621 39.008 38.460 -0.121 0.000 1.138 92 Y HN 0.004 nan 8.280 nan 0.000 0.522 93 S N 0.323 115.998 115.700 -0.042 0.000 2.374 93 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 93 S C 1.792 176.382 174.600 -0.016 0.000 1.037 93 S CA 1.902 60.138 58.200 0.059 0.000 1.024 93 S CB -0.667 62.742 63.200 0.348 0.000 0.861 93 S HN 0.653 nan 8.310 nan 0.000 0.456 94 Y N 2.371 122.404 120.300 -0.446 0.000 2.081 94 Y HA -0.219 4.330 4.550 -0.001 0.000 0.280 94 Y C 2.381 178.244 175.900 -0.062 0.000 1.163 94 Y CA 1.848 59.732 58.100 -0.359 0.000 1.135 94 Y CB -0.172 37.924 38.460 -0.607 0.000 0.970 94 Y HN 0.162 nan 8.280 nan 0.000 0.498 95 E N -0.406 119.526 120.200 -0.448 0.000 2.107 95 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 95 E C 2.428 178.792 176.600 -0.394 0.000 0.982 95 E CA 1.223 57.338 56.400 -0.475 0.000 0.809 95 E CB -0.783 28.809 29.700 -0.180 0.000 0.756 95 E HN 0.553 nan 8.360 nan 0.000 0.459 96 C N 0.063 119.087 119.300 -0.460 0.000 2.413 96 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 96 C C 1.758 176.275 174.990 -0.788 0.000 1.248 96 C CA 0.710 59.309 59.018 -0.697 0.000 1.742 96 C CB -1.000 25.959 27.740 -1.301 0.000 2.017 96 C HN 0.403 nan 8.230 nan 0.000 0.481 97 Y N -0.257 119.842 120.300 -0.334 0.000 2.736 97 Y HA 0.201 4.750 4.550 -0.000 0.000 0.293 97 Y C 1.677 177.498 175.900 -0.131 0.000 1.062 97 Y CA -0.439 57.218 58.100 -0.737 0.000 1.247 97 Y CB -0.336 38.034 38.460 -0.150 0.000 1.200 97 Y HN 0.200 nan 8.280 nan 0.000 0.552 98 K N 1.545 121.891 120.400 -0.091 0.000 2.020 98 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 98 K C 1.859 178.586 176.600 0.212 0.000 1.050 98 K CA 2.176 58.410 56.287 -0.089 0.000 0.929 98 K CB 0.054 32.425 32.500 -0.214 0.000 0.714 98 K HN 0.512 nan 8.250 nan 0.000 0.443 99 E N -0.691 119.703 120.200 0.323 0.000 2.204 99 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 99 E C 1.805 178.632 176.600 0.377 0.000 0.990 99 E CA 0.974 57.571 56.400 0.329 0.000 0.821 99 E CB -0.119 29.763 29.700 0.303 0.000 0.750 99 E HN 0.369 nan 8.360 nan 0.000 0.477 100 F N -0.082 120.075 119.950 0.345 0.000 2.118 100 F HA -0.073 4.454 4.527 -0.000 0.000 0.293 100 F C 1.540 177.437 175.800 0.162 0.000 1.102 100 F CA 1.166 59.300 58.000 0.223 0.000 1.247 100 F CB -0.509 38.623 39.000 0.220 0.000 1.017 100 F HN -0.041 nan 8.300 nan 0.000 0.475 101 F N 1.364 121.307 119.950 -0.012 0.000 2.171 101 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 101 F C 2.330 178.190 175.800 0.101 0.000 1.090 101 F CA 1.625 59.595 58.000 -0.049 0.000 1.293 101 F CB -1.052 38.199 39.000 0.419 0.000 1.013 101 F HN -0.003 nan 8.300 nan 0.000 0.486 102 D N 0.295 120.925 120.400 0.383 0.000 2.158 102 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 102 D C 2.142 178.560 176.300 0.198 0.000 0.995 102 D CA 1.153 55.346 54.000 0.322 0.000 0.846 102 D CB -0.217 40.750 40.800 0.278 0.000 0.941 102 D HN 0.282 nan 8.370 nan 0.000 0.456 103 K N 0.011 120.478 120.400 0.111 0.000 2.057 103 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 103 K C 2.413 179.032 176.600 0.031 0.000 1.050 103 K CA 0.787 57.116 56.287 0.070 0.000 0.935 103 K CB -0.289 32.248 32.500 0.062 0.000 0.715 103 K HN 0.228 nan 8.250 nan 0.000 0.439 104 C N 1.268 120.520 119.300 -0.081 0.000 2.432 104 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 104 C C 2.660 177.683 174.990 0.056 0.000 1.249 104 C CA 0.307 59.287 59.018 -0.063 0.000 1.725 104 C CB -0.854 26.776 27.740 -0.183 0.000 2.028 104 C HN 0.388 nan 8.230 nan 0.000 0.477 105 I N 0.920 121.579 120.570 0.149 0.000 2.264 105 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 105 I C 2.725 179.006 176.117 0.273 0.000 1.111 105 I CA 1.792 63.241 61.300 0.248 0.000 1.382 105 I CB -0.573 37.601 38.000 0.290 0.000 1.060 105 I HN 0.510 nan 8.210 nan 0.000 0.418 106 E N 0.838 121.176 120.200 0.231 0.000 2.107 106 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 106 E C 2.112 178.854 176.600 0.237 0.000 0.982 106 E CA 0.931 57.477 56.400 0.244 0.000 0.809 106 E CB 0.078 29.890 29.700 0.186 0.000 0.756 106 E HN 0.432 nan 8.360 nan 0.000 0.459 107 E N 0.219 120.513 120.200 0.158 0.000 2.077 107 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 107 E C 1.988 178.655 176.600 0.112 0.000 0.989 107 E CA 1.162 57.650 56.400 0.147 0.000 0.800 107 E CB 0.029 29.778 29.700 0.082 0.000 0.746 107 E HN 0.323 nan 8.360 nan 0.000 0.452 108 I N -0.778 119.784 120.570 -0.013 0.000 2.400 108 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 108 I C 1.483 177.360 176.117 -0.400 0.000 1.109 108 I CA 1.028 62.176 61.300 -0.252 0.000 1.425 108 I CB 0.011 37.742 38.000 -0.448 0.000 1.094 108 I HN 0.136 nan 8.210 nan 0.000 0.425 109 H N -1.463 117.591 119.070 -0.026 0.000 2.755 109 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 109 H C -0.375 175.103 175.328 0.250 0.000 1.055 109 H CA -0.166 55.864 56.048 -0.031 0.000 1.191 109 H CB 0.205 29.936 29.762 -0.052 0.000 1.536 109 H HN 0.235 nan 8.280 nan 0.000 0.529 110 H N -0.613 118.694 119.070 0.394 0.000 2.677 110 H HA -0.228 4.328 4.556 -0.000 0.000 0.321 110 H C -0.959 174.584 175.328 0.358 0.000 1.171 110 H CA 0.166 56.407 56.048 0.323 0.000 1.139 110 H CB -1.549 28.395 29.762 0.304 0.000 1.515 110 H HN 0.313 nan 8.280 nan 0.000 0.423 111 F N 1.666 121.778 119.950 0.271 0.000 2.553 111 F HA 0.343 4.870 4.527 -0.001 0.000 0.335 111 F C -0.346 175.540 175.800 0.143 0.000 1.148 111 F CA -1.105 57.005 58.000 0.183 0.000 0.963 111 F CB 0.622 39.711 39.000 0.148 0.000 1.217 111 F HN -0.154 nan 8.300 nan 0.000 0.441 112 K N 5.916 126.212 120.400 -0.174 0.000 2.180 112 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 112 K C -1.936 174.611 176.600 -0.089 0.000 1.014 112 K CA -1.946 54.291 56.287 -0.083 0.000 0.913 112 K CB 0.204 32.641 32.500 -0.105 0.000 1.008 112 K HN 0.290 nan 8.250 nan 0.000 0.490 113 P HA -0.061 nan 4.420 nan 0.000 0.234 113 P C 0.691 178.003 177.300 0.020 0.000 1.167 113 P CA 0.861 64.012 63.100 0.085 0.000 0.763 113 P CB 0.147 31.921 31.700 0.123 0.000 0.835 114 S N -2.878 112.789 115.700 -0.056 0.000 2.503 114 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 114 S C 0.808 175.326 174.600 -0.137 0.000 0.999 114 S CA -0.175 57.986 58.200 -0.066 0.000 0.914 114 S CB -0.685 62.484 63.200 -0.051 0.000 0.782 114 S HN -0.007 nan 8.310 nan 0.000 0.520 115 D N 2.525 122.721 120.400 -0.339 0.000 2.362 115 D HA 0.434 5.074 4.640 -0.000 0.000 0.238 115 D C -0.290 175.903 176.300 -0.179 0.000 1.212 115 D CA 0.497 54.196 54.000 -0.502 0.000 0.902 115 D CB 0.574 40.532 40.800 -1.404 0.000 1.180 115 D HN 0.207 nan 8.370 nan 0.000 0.445 116 K N 0.070 120.497 120.400 0.045 0.000 2.375 116 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 116 K C -0.744 176.089 176.600 0.388 0.000 0.942 116 K CA -0.791 55.629 56.287 0.222 0.000 0.806 116 K CB 1.539 34.100 32.500 0.102 0.000 1.227 116 K HN 0.347 nan 8.250 nan 0.000 0.430 117 H N 2.485 121.692 119.070 0.228 0.000 2.476 117 H HA 0.419 4.975 4.556 -0.000 0.000 0.328 117 H C -2.307 173.069 175.328 0.081 0.000 1.073 117 H CA -1.985 54.134 56.048 0.119 0.000 1.229 117 H CB 0.985 30.709 29.762 -0.064 0.000 1.432 117 H HN 0.388 nan 8.280 nan 0.000 0.477 118 P HA 0.159 nan 4.420 nan 0.000 0.272 118 P C -0.448 176.724 177.300 -0.213 0.000 1.230 118 P CA -0.524 62.444 63.100 -0.221 0.000 0.788 118 P CB 0.694 32.287 31.700 -0.179 0.000 0.949 119 A N 3.021 125.814 122.820 -0.045 0.000 2.536 119 A HA 0.239 4.559 4.320 -0.000 0.000 0.234 119 A C -1.890 175.719 177.584 0.041 0.000 1.076 119 A CA -0.603 51.447 52.037 0.022 0.000 0.769 119 A CB -1.858 17.145 19.000 0.005 0.000 1.020 119 A HN 0.445 nan 8.150 nan 0.000 0.508 120 P HA 0.184 nan 4.420 nan 0.000 0.268 120 P C -0.856 176.514 177.300 0.117 0.000 1.205 120 P CA 0.162 63.371 63.100 0.181 0.000 0.771 120 P CB 0.486 32.332 31.700 0.243 0.000 0.858 121 D N 2.685 123.171 120.400 0.144 0.000 2.402 121 D HA 0.224 4.863 4.640 -0.000 0.000 0.252 121 D C -0.418 176.008 176.300 0.210 0.000 1.294 121 D CA -0.216 53.867 54.000 0.137 0.000 0.948 121 D CB 0.713 41.580 40.800 0.112 0.000 1.202 121 D HN 0.235 nan 8.370 nan 0.000 0.561 122 L N 2.566 123.890 121.223 0.168 0.000 3.141 122 L HA 0.216 4.556 4.340 -0.000 0.000 0.267 122 L C 0.301 177.247 176.870 0.126 0.000 1.281 122 L CA -0.285 54.655 54.840 0.167 0.000 1.037 122 L CB 0.565 42.663 42.059 0.064 0.000 1.407 122 L HN 0.145 nan 8.230 nan 0.000 0.566 123 D N 0.182 120.667 120.400 0.143 0.000 2.453 123 D HA 0.026 4.665 4.640 -0.000 0.000 0.223 123 D C 1.479 177.850 176.300 0.117 0.000 1.183 123 D CA -0.151 53.897 54.000 0.080 0.000 0.933 123 D CB 0.592 41.412 40.800 0.034 0.000 1.038 123 D HN 0.417 nan 8.370 nan 0.000 0.513 124 H N 1.546 120.617 119.070 0.001 0.000 2.457 124 H HA 0.034 4.589 4.556 -0.001 0.000 0.294 124 H C 1.168 176.573 175.328 0.129 0.000 1.064 124 H CA 0.628 56.701 56.048 0.043 0.000 1.330 124 H CB 0.003 29.591 29.762 -0.290 0.000 1.395 124 H HN 0.233 nan 8.280 nan 0.000 0.541 125 N N 0.911 119.331 118.700 -0.467 0.000 2.519 125 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 125 N C 0.938 176.410 175.510 -0.063 0.000 1.062 125 N CA 0.785 53.682 53.050 -0.254 0.000 0.910 125 N CB 0.025 38.321 38.487 -0.318 0.000 0.958 125 N HN 0.566 nan 8.380 nan 0.000 0.445 126 K N 0.175 120.580 120.400 0.007 0.000 2.426 126 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 126 K C 0.441 177.080 176.600 0.066 0.000 1.028 126 K CA -0.206 56.103 56.287 0.037 0.000 1.047 126 K CB 0.458 32.986 32.500 0.048 0.000 0.821 126 K HN 0.021 nan 8.250 nan 0.000 0.513 127 L N 2.637 123.933 121.223 0.123 0.000 2.410 127 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 127 L C -0.522 176.379 176.870 0.051 0.000 1.144 127 L CA 0.496 55.395 54.840 0.097 0.000 0.863 127 L CB 0.725 42.898 42.059 0.191 0.000 1.140 127 L HN -0.202 nan 8.230 nan 0.000 0.463 128 V N 6.164 126.088 119.914 0.018 0.000 2.407 128 V HA 0.692 4.812 4.120 -0.000 0.000 0.278 128 V C 0.894 176.976 176.094 -0.019 0.000 1.037 128 V CA 0.492 62.793 62.300 0.001 0.000 0.900 128 V CB 0.559 32.381 31.823 -0.002 0.000 0.983 128 V HN 1.157 nan 8.190 nan 0.000 0.459 129 G N 4.019 112.795 108.800 -0.040 0.000 2.525 129 G HA2 0.283 4.243 3.960 -0.000 0.000 0.248 129 G HA3 0.283 4.243 3.960 -0.000 0.000 0.248 129 G C 0.778 175.594 174.900 -0.140 0.000 1.238 129 G CA -0.028 45.013 45.100 -0.097 0.000 0.926 129 G HN 2.228 nan 8.290 nan 0.000 0.574 130 G N -3.112 105.506 108.800 -0.304 0.000 2.163 130 G HA2 0.178 4.138 3.960 -0.000 0.000 0.213 130 G HA3 0.178 4.138 3.960 -0.000 0.000 0.213 130 G C 0.177 174.759 174.900 -0.530 0.000 0.991 130 G CA 0.781 45.674 45.100 -0.345 0.000 0.653 130 G HN 1.877 nan 8.290 nan 0.000 0.518 131 V N 1.403 120.932 119.914 -0.642 0.000 2.384 131 V HA 0.789 4.909 4.120 -0.000 0.000 0.287 131 V C -0.312 175.431 176.094 -0.584 0.000 1.020 131 V CA -0.630 61.406 62.300 -0.440 0.000 0.850 131 V CB 1.022 32.736 31.823 -0.182 0.000 0.987 131 V HN 0.223 nan 8.190 nan 0.000 0.436 132 F N 1.410 121.392 119.950 0.053 0.000 2.579 132 F HA 0.516 5.043 4.527 -0.000 0.000 0.324 132 F C 0.704 176.555 175.800 0.085 0.000 1.058 132 F CA -1.150 56.888 58.000 0.063 0.000 0.944 132 F CB 1.204 40.246 39.000 0.071 0.000 1.245 132 F HN 0.399 nan 8.300 nan 0.000 0.477 133 E N 0.988 121.381 120.200 0.321 0.000 2.413 133 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 133 E C -0.160 176.586 176.600 0.242 0.000 1.015 133 E CA -0.004 56.545 56.400 0.248 0.000 0.916 133 E CB 0.628 30.499 29.700 0.285 0.000 0.947 133 E HN 0.516 nan 8.360 nan 0.000 0.440 134 D N 2.243 122.738 120.400 0.159 0.000 2.219 134 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 134 D C 1.586 177.931 176.300 0.074 0.000 0.970 134 D CA 0.995 55.065 54.000 0.116 0.000 0.851 134 D CB 0.044 40.891 40.800 0.078 0.000 0.943 134 D HN 0.384 nan 8.370 nan 0.000 0.488 135 K N -0.548 119.882 120.400 0.050 0.000 2.103 135 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 135 K C 1.400 177.864 176.600 -0.226 0.000 1.048 135 K CA 1.252 57.478 56.287 -0.101 0.000 0.930 135 K CB 0.028 32.447 32.500 -0.136 0.000 0.716 135 K HN 0.231 nan 8.250 nan 0.000 0.444 136 Y N -0.609 119.731 120.300 0.067 0.000 2.382 136 Y HA 0.108 4.657 4.550 -0.000 0.000 0.292 136 Y C 0.575 176.498 175.900 0.038 0.000 1.151 136 Y CA -0.186 57.944 58.100 0.051 0.000 1.198 136 Y CB 0.722 39.204 38.460 0.037 0.000 1.195 136 Y HN -0.295 nan 8.280 nan 0.000 0.530 137 V N 3.136 123.174 119.914 0.206 0.000 2.304 137 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 137 V C 0.553 176.726 176.094 0.133 0.000 1.061 137 V CA -0.639 61.741 62.300 0.134 0.000 0.872 137 V CB 0.862 32.754 31.823 0.114 0.000 1.077 137 V HN 0.259 nan 8.190 nan 0.000 0.480 138 K N 2.494 122.963 120.400 0.114 0.000 2.097 138 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 138 K C 0.882 177.549 176.600 0.113 0.000 1.050 138 K CA 1.056 57.398 56.287 0.092 0.000 0.938 138 K CB 0.048 32.584 32.500 0.061 0.000 0.718 138 K HN 0.794 nan 8.250 nan 0.000 0.442 139 S N -1.182 114.608 115.700 0.151 0.000 2.611 139 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 139 S C -0.621 174.038 174.600 0.099 0.000 1.156 139 S CA -0.874 57.410 58.200 0.140 0.000 0.817 139 S CB 1.533 64.832 63.200 0.166 0.000 1.122 139 S HN 0.344 nan 8.310 nan 0.000 0.466 140 C N -0.390 118.952 119.300 0.069 0.000 3.321 140 C HA 1.022 5.482 4.460 -0.000 0.000 0.329 140 C C -1.197 173.797 174.990 0.006 0.000 1.394 140 C CA -0.643 58.383 59.018 0.013 0.000 1.291 140 C CB 1.469 29.243 27.740 0.056 0.000 1.606 140 C HN 1.543 nan 8.230 nan 0.000 0.463 141 R N 0.437 120.914 120.500 -0.038 0.000 2.728 141 R HA 0.726 5.066 4.340 -0.000 0.000 0.274 141 R C -2.431 173.808 176.300 -0.101 0.000 1.032 141 R CA -0.678 55.398 56.100 -0.040 0.000 0.866 141 R CB 0.658 30.931 30.300 -0.046 0.000 1.263 141 R HN 0.938 nan 8.270 nan 0.000 0.475 142 I N 2.049 122.535 120.570 -0.140 0.000 2.478 142 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 142 I C -0.275 175.673 176.117 -0.281 0.000 1.042 142 I CA -0.936 60.166 61.300 -0.330 0.000 1.067 142 I CB 2.148 39.760 38.000 -0.646 0.000 1.233 142 I HN 0.674 nan 8.210 nan 0.000 0.431 143 R N 5.431 125.805 120.500 -0.210 0.000 2.740 143 R HA 0.919 5.258 4.340 -0.000 0.000 0.282 143 R C -0.799 175.489 176.300 -0.020 0.000 0.969 143 R CA -0.554 55.500 56.100 -0.076 0.000 0.918 143 R CB 1.951 32.189 30.300 -0.103 0.000 1.175 143 R HN 0.761 nan 8.270 nan 0.000 0.464 144 C N -0.566 118.800 119.300 0.110 0.000 3.318 144 C HA 0.990 5.450 4.460 -0.000 0.000 0.329 144 C C -0.274 174.719 174.990 0.005 0.000 1.449 144 C CA -0.409 58.656 59.018 0.078 0.000 1.397 144 C CB 1.243 29.106 27.740 0.205 0.000 1.810 144 C HN 1.089 nan 8.230 nan 0.000 0.449 145 G N 1.064 109.848 108.800 -0.027 0.000 2.591 145 G HA2 0.783 4.743 3.960 -0.000 0.000 0.306 145 G HA3 0.783 4.743 3.960 -0.000 0.000 0.306 145 G C -1.480 173.382 174.900 -0.063 0.000 1.334 145 G CA -0.434 44.641 45.100 -0.042 0.000 0.981 145 G HN 0.833 nan 8.290 nan 0.000 0.491 146 R N -0.060 120.408 120.500 -0.054 0.000 2.799 146 R HA 0.817 5.156 4.340 -0.000 0.000 0.270 146 R C -1.025 175.277 176.300 0.004 0.000 1.010 146 R CA -0.823 55.257 56.100 -0.033 0.000 0.916 146 R CB 1.956 32.206 30.300 -0.084 0.000 1.228 146 R HN 0.553 nan 8.270 nan 0.000 0.469 147 S N -0.249 115.478 115.700 0.045 0.000 2.546 147 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 147 S C -0.704 173.995 174.600 0.165 0.000 1.121 147 S CA -0.739 57.493 58.200 0.054 0.000 0.887 147 S CB 2.540 65.659 63.200 -0.135 0.000 1.094 147 S HN 0.243 nan 8.310 nan 0.000 0.474 148 V N 3.122 123.242 119.914 0.344 0.000 2.470 148 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 148 V C 0.648 176.828 176.094 0.143 0.000 1.040 148 V CA -0.226 62.181 62.300 0.179 0.000 1.008 148 V CB 0.556 32.407 31.823 0.046 0.000 0.990 148 V HN 0.807 nan 8.190 nan 0.000 0.477 149 K N 4.171 124.625 120.400 0.090 0.000 2.485 149 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 149 K C 1.179 177.810 176.600 0.052 0.000 0.990 149 K CA 0.980 57.292 56.287 0.040 0.000 0.994 149 K CB 0.187 32.701 32.500 0.023 0.000 0.906 149 K HN 1.031 nan 8.250 nan 0.000 0.488 150 G N 1.399 110.206 108.800 0.011 0.000 2.162 150 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.260 150 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.260 150 G C -0.375 174.558 174.900 0.055 0.000 0.976 150 G CA 0.202 45.323 45.100 0.036 0.000 0.655 150 G HN 0.497 nan 8.290 nan 0.000 0.533 151 V N 0.254 120.207 119.914 0.065 0.000 2.680 151 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 151 V C 1.133 177.302 176.094 0.124 0.000 1.052 151 V CA -0.844 61.499 62.300 0.071 0.000 0.908 151 V CB 1.772 33.608 31.823 0.022 0.000 1.001 151 V HN 0.404 nan 8.190 nan 0.000 0.431 152 C N 4.085 123.429 119.300 0.074 0.000 2.727 152 C HA 0.291 4.751 4.460 -0.000 0.000 0.401 152 C C 0.704 175.797 174.990 0.171 0.000 1.294 152 C CA -0.462 58.605 59.018 0.080 0.000 2.134 152 C CB -0.512 27.235 27.740 0.012 0.000 2.724 152 C HN 0.657 nan 8.230 nan 0.000 0.677 153 L N 3.767 125.038 121.223 0.079 0.000 2.453 153 L HA 0.201 4.540 4.340 -0.000 0.000 0.261 153 L C -1.166 175.764 176.870 0.099 0.000 1.179 153 L CA -1.124 53.720 54.840 0.006 0.000 0.813 153 L CB 0.160 42.204 42.059 -0.025 0.000 1.110 153 L HN 0.454 nan 8.230 nan 0.000 0.466 154 P HA -0.182 nan 4.420 nan 0.000 0.220 154 P C -1.461 175.902 177.300 0.105 0.000 1.155 154 P CA 1.659 64.836 63.100 0.129 0.000 0.880 154 P CB -0.858 30.908 31.700 0.110 0.000 0.790 155 P HA -0.130 nan 4.420 nan 0.000 0.217 155 P C 0.952 178.303 177.300 0.084 0.000 1.148 155 P CA 2.289 65.442 63.100 0.087 0.000 0.828 155 P CB -0.476 31.277 31.700 0.089 0.000 0.783 156 A N -2.088 120.780 122.820 0.079 0.000 2.508 156 A HA 0.277 4.597 4.320 -0.000 0.000 0.250 156 A C 0.953 178.552 177.584 0.024 0.000 1.208 156 A CA -0.285 51.787 52.037 0.059 0.000 0.960 156 A CB -0.721 18.318 19.000 0.064 0.000 1.099 156 A HN 0.134 nan 8.150 nan 0.000 0.542 157 M N 0.532 120.155 119.600 0.038 0.000 2.226 157 M HA 0.498 4.978 4.480 -0.000 0.000 0.324 157 M C 0.375 176.670 176.300 -0.009 0.000 1.112 157 M CA 0.068 55.363 55.300 -0.008 0.000 1.176 157 M CB 0.438 33.067 32.600 0.049 0.000 1.430 157 M HN 0.237 nan 8.290 nan 0.000 0.462 158 S N 1.620 117.284 115.700 -0.061 0.000 2.669 158 S HA 0.371 4.840 4.470 -0.000 0.000 0.270 158 S C 0.820 175.445 174.600 0.041 0.000 1.225 158 S CA -0.735 57.482 58.200 0.028 0.000 0.991 158 S CB 1.416 64.657 63.200 0.068 0.000 0.987 158 S HN 0.884 nan 8.310 nan 0.000 0.552 159 R N 0.570 121.113 120.500 0.072 0.000 2.096 159 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 159 R C 2.622 178.940 176.300 0.031 0.000 1.139 159 R CA 1.690 57.821 56.100 0.051 0.000 0.952 159 R CB -1.190 29.146 30.300 0.060 0.000 0.854 159 R HN 0.817 nan 8.270 nan 0.000 0.436 160 A N 1.377 124.226 122.820 0.048 0.000 1.883 160 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 160 A C 1.950 179.534 177.584 -0.001 0.000 1.186 160 A CA 1.604 53.662 52.037 0.035 0.000 0.624 160 A CB -0.429 18.613 19.000 0.071 0.000 0.822 160 A HN 0.367 nan 8.150 nan 0.000 0.444 161 E N -0.878 119.311 120.200 -0.019 0.000 2.110 161 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 161 E C 2.322 178.867 176.600 -0.092 0.000 0.988 161 E CA 1.166 57.529 56.400 -0.061 0.000 0.804 161 E CB -0.184 29.467 29.700 -0.082 0.000 0.745 161 E HN 0.594 nan 8.360 nan 0.000 0.458 162 R N 0.948 121.414 120.500 -0.057 0.000 2.062 162 R HA -0.104 4.235 4.340 -0.000 0.000 0.231 162 R C 2.359 178.616 176.300 -0.071 0.000 1.136 162 R CA 1.220 57.282 56.100 -0.064 0.000 0.948 162 R CB 0.007 30.301 30.300 -0.010 0.000 0.845 162 R HN -0.076 nan 8.270 nan 0.000 0.430 163 R N 0.675 121.150 120.500 -0.042 0.000 2.119 163 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 163 R C 2.246 178.505 176.300 -0.067 0.000 1.146 163 R CA 1.575 57.652 56.100 -0.039 0.000 0.962 163 R CB -0.648 29.643 30.300 -0.016 0.000 0.863 163 R HN 0.266 nan 8.270 nan 0.000 0.442 164 L N 0.281 121.457 121.223 -0.079 0.000 2.017 164 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 164 L C 1.866 178.629 176.870 -0.178 0.000 1.073 164 L CA 1.837 56.615 54.840 -0.103 0.000 0.745 164 L CB -0.690 41.325 42.059 -0.074 0.000 0.894 164 L HN 0.099 nan 8.230 nan 0.000 0.432 165 V N 0.573 120.358 119.914 -0.215 0.000 2.392 165 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 165 V C 2.685 178.645 176.094 -0.223 0.000 1.059 165 V CA 2.058 64.189 62.300 -0.281 0.000 1.051 165 V CB -0.603 30.970 31.823 -0.416 0.000 0.658 165 V HN 0.543 nan 8.190 nan 0.000 0.455 166 E N 0.126 120.229 120.200 -0.163 0.000 2.072 166 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 166 E C 2.269 178.752 176.600 -0.195 0.000 0.985 166 E CA 1.387 57.702 56.400 -0.142 0.000 0.801 166 E CB 0.013 29.684 29.700 -0.049 0.000 0.750 166 E HN 0.591 nan 8.360 nan 0.000 0.452 167 K N 0.013 120.320 120.400 -0.156 0.000 2.002 167 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 167 K C 2.165 178.646 176.600 -0.199 0.000 1.048 167 K CA 1.476 57.673 56.287 -0.149 0.000 0.930 167 K CB -0.210 32.228 32.500 -0.103 0.000 0.714 167 K HN -0.007 nan 8.250 nan 0.000 0.438 168 V N 0.795 120.559 119.914 -0.250 0.000 2.255 168 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 168 V C 2.182 178.117 176.094 -0.265 0.000 1.051 168 V CA 1.782 63.895 62.300 -0.311 0.000 1.018 168 V CB -0.332 31.177 31.823 -0.522 0.000 0.641 168 V HN 0.121 nan 8.190 nan 0.000 0.445 169 V N 0.587 120.338 119.914 -0.271 0.000 2.407 169 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 169 V C 2.639 178.522 176.094 -0.353 0.000 1.041 169 V CA 1.801 63.937 62.300 -0.274 0.000 1.040 169 V CB -0.670 31.012 31.823 -0.234 0.000 0.671 169 V HN 0.742 nan 8.190 nan 0.000 0.455 170 S N 0.338 115.782 115.700 -0.426 0.000 2.382 170 S HA -0.252 4.217 4.470 -0.000 0.000 0.228 170 S C 1.615 176.028 174.600 -0.312 0.000 1.027 170 S CA 1.696 59.565 58.200 -0.552 0.000 0.991 170 S CB -0.529 62.192 63.200 -0.798 0.000 0.823 170 S HN 0.565 nan 8.310 nan 0.000 0.469 171 D N 2.310 122.572 120.400 -0.230 0.000 2.144 171 D HA 0.133 4.772 4.640 -0.000 0.000 0.200 171 D C 2.301 178.512 176.300 -0.148 0.000 0.978 171 D CA 1.342 55.256 54.000 -0.143 0.000 0.833 171 D CB -0.686 40.048 40.800 -0.109 0.000 0.961 171 D HN 0.553 nan 8.370 nan 0.000 0.470 172 A N 0.791 123.496 122.820 -0.191 0.000 1.902 172 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 172 A C 2.361 179.801 177.584 -0.240 0.000 1.181 172 A CA 0.853 52.778 52.037 -0.188 0.000 0.623 172 A CB -0.767 18.116 19.000 -0.195 0.000 0.818 172 A HN 0.199 nan 8.150 nan 0.000 0.443 173 L N -0.688 120.307 121.223 -0.379 0.000 2.131 173 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 173 L C 2.664 179.408 176.870 -0.210 0.000 1.092 173 L CA 0.960 55.441 54.840 -0.599 0.000 0.759 173 L CB -0.696 40.573 42.059 -1.317 0.000 0.903 173 L HN 0.491 nan 8.230 nan 0.000 0.435 174 G N -0.530 108.222 108.800 -0.081 0.000 2.598 174 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 174 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 174 G C 1.403 176.320 174.900 0.028 0.000 1.131 174 G CA 0.565 45.700 45.100 0.058 0.000 0.785 174 G HN 0.489 nan 8.290 nan 0.000 0.539 175 G N -0.109 108.675 108.800 -0.027 0.000 2.985 175 G HA2 0.315 4.275 3.960 -0.000 0.000 0.209 175 G HA3 0.315 4.275 3.960 -0.000 0.000 0.209 175 G C 0.533 175.423 174.900 -0.016 0.000 1.165 175 G CA -0.458 44.629 45.100 -0.023 0.000 0.776 175 G HN 0.323 nan 8.290 nan 0.000 0.541 176 L N 0.528 121.755 121.223 0.006 0.000 2.371 176 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 176 L C 0.102 177.007 176.870 0.058 0.000 1.124 176 L CA -0.015 54.836 54.840 0.020 0.000 0.816 176 L CB 1.348 43.437 42.059 0.050 0.000 1.129 176 L HN 0.046 nan 8.230 nan 0.000 0.448 177 K N 0.823 121.236 120.400 0.021 0.000 2.480 177 K HA 0.744 5.064 4.320 -0.000 0.000 0.258 177 K C 0.035 176.637 176.600 0.003 0.000 0.990 177 K CA -0.264 56.035 56.287 0.020 0.000 0.857 177 K CB 2.192 34.695 32.500 0.005 0.000 1.384 177 K HN 0.746 nan 8.250 nan 0.000 0.446 178 G N 1.450 110.254 108.800 0.008 0.000 2.498 178 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.245 178 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.245 178 G C 0.264 175.168 174.900 0.007 0.000 1.204 178 G CA 0.466 45.565 45.100 -0.002 0.000 0.933 178 G HN 0.820 nan 8.290 nan 0.000 0.574 179 D N 0.654 121.048 120.400 -0.009 0.000 2.309 179 D HA -0.008 4.631 4.640 -0.000 0.000 0.212 179 D C 2.228 178.534 176.300 0.010 0.000 0.968 179 D CA 1.435 55.435 54.000 0.001 0.000 0.882 179 D CB -0.228 40.565 40.800 -0.012 0.000 0.918 179 D HN 0.510 nan 8.370 nan 0.000 0.503 180 L N -0.082 121.135 121.223 -0.010 0.000 2.628 180 L HA 0.339 4.679 4.340 -0.000 0.000 0.229 180 L C 1.046 178.049 176.870 0.222 0.000 1.137 180 L CA -0.414 54.445 54.840 0.032 0.000 0.909 180 L CB -0.066 41.907 42.059 -0.143 0.000 1.137 180 L HN -0.037 nan 8.230 nan 0.000 0.470 181 A N 0.259 123.165 122.820 0.143 0.000 2.425 181 A HA 0.638 4.957 4.320 -0.000 0.000 0.249 181 A C 0.508 178.153 177.584 0.101 0.000 1.084 181 A CA 0.530 52.667 52.037 0.166 0.000 0.781 181 A CB 0.337 19.387 19.000 0.083 0.000 1.019 181 A HN 0.292 nan 8.150 nan 0.000 0.490 182 G N 0.639 109.491 108.800 0.086 0.000 2.441 182 G HA2 0.541 4.500 3.960 -0.000 0.000 0.294 182 G HA3 0.541 4.500 3.960 -0.000 0.000 0.294 182 G C -1.210 173.525 174.900 -0.275 0.000 1.393 182 G CA -0.395 44.519 45.100 -0.311 0.000 0.796 182 G HN 1.047 nan 8.290 nan 0.000 0.494 183 K N -1.120 118.946 120.400 -0.558 0.000 2.267 183 K HA 0.714 5.034 4.320 -0.000 0.000 0.246 183 K C -1.652 174.701 176.600 -0.412 0.000 0.954 183 K CA -1.005 55.055 56.287 -0.378 0.000 0.824 183 K CB 2.643 34.902 32.500 -0.401 0.000 1.167 183 K HN 0.483 nan 8.250 nan 0.000 0.431 184 Y N 1.989 122.200 120.300 -0.148 0.000 2.320 184 Y HA 0.309 4.859 4.550 -0.000 0.000 0.334 184 Y C -1.643 174.162 175.900 -0.159 0.000 1.055 184 Y CA -1.039 57.126 58.100 0.108 0.000 1.143 184 Y CB 0.778 39.398 38.460 0.267 0.000 1.193 184 Y HN 0.523 nan 8.280 nan 0.000 0.477 185 Y N 7.760 127.782 120.300 -0.463 0.000 2.402 185 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 185 Y C -2.311 173.137 175.900 -0.754 0.000 0.960 185 Y CA -2.934 54.881 58.100 -0.476 0.000 1.228 185 Y CB 0.883 39.232 38.460 -0.185 0.000 1.120 185 Y HN 0.550 nan 8.280 nan 0.000 0.491 186 P HA 0.132 nan 4.420 nan 0.000 0.276 186 P C 0.686 177.851 177.300 -0.224 0.000 1.230 186 P CA -0.184 62.652 63.100 -0.439 0.000 0.776 186 P CB 1.243 32.801 31.700 -0.236 0.000 0.888 187 L N 1.505 122.594 121.223 -0.224 0.000 2.093 187 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 187 L C 2.437 179.198 176.870 -0.181 0.000 1.085 187 L CA 1.906 56.597 54.840 -0.248 0.000 0.755 187 L CB -0.811 41.008 42.059 -0.400 0.000 0.904 187 L HN 0.467 nan 8.230 nan 0.000 0.435 188 T N -1.141 113.315 114.554 -0.163 0.000 2.803 188 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 188 T C 1.281 175.937 174.700 -0.073 0.000 1.052 188 T CA 1.861 63.895 62.100 -0.111 0.000 1.136 188 T CB -0.196 68.620 68.868 -0.087 0.000 0.864 188 T HN 0.499 nan 8.240 nan 0.000 0.467 189 T N -0.710 113.800 114.554 -0.073 0.000 3.415 189 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 189 T C -0.148 174.527 174.700 -0.043 0.000 1.007 189 T CA -0.673 61.398 62.100 -0.049 0.000 0.958 189 T CB -0.209 68.635 68.868 -0.040 0.000 1.171 189 T HN 0.232 nan 8.240 nan 0.000 0.500 190 M N 4.071 123.641 119.600 -0.051 0.000 2.200 190 M HA 0.331 4.811 4.480 -0.000 0.000 0.355 190 M C 0.177 176.463 176.300 -0.022 0.000 1.283 190 M CA -0.444 54.835 55.300 -0.035 0.000 1.124 190 M CB 0.396 32.957 32.600 -0.066 0.000 1.625 190 M HN 0.461 nan 8.290 nan 0.000 0.463 191 N N 3.464 122.162 118.700 -0.003 0.000 2.476 191 N HA 0.184 4.924 4.740 -0.000 0.000 0.275 191 N C -0.062 175.441 175.510 -0.012 0.000 1.190 191 N CA -0.455 52.592 53.050 -0.004 0.000 0.977 191 N CB 0.671 39.161 38.487 0.006 0.000 1.200 191 N HN 0.846 nan 8.380 nan 0.000 0.515 192 E N 0.878 121.070 120.200 -0.014 0.000 2.208 192 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 192 E C 0.937 177.523 176.600 -0.023 0.000 0.988 192 E CA 0.875 57.261 56.400 -0.022 0.000 0.828 192 E CB -0.092 29.596 29.700 -0.020 0.000 0.763 192 E HN 0.541 nan 8.360 nan 0.000 0.478 193 K N 1.162 121.555 120.400 -0.011 0.000 1.987 193 K HA -0.161 4.158 4.320 -0.000 0.000 0.216 193 K C 1.837 178.431 176.600 -0.011 0.000 1.051 193 K CA 2.034 58.318 56.287 -0.005 0.000 0.942 193 K CB -0.120 32.386 32.500 0.011 0.000 0.722 193 K HN 0.108 nan 8.250 nan 0.000 0.444 194 D N 0.186 120.587 120.400 0.002 0.000 2.277 194 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 194 D C 1.935 178.170 176.300 -0.109 0.000 0.962 194 D CA 0.718 54.700 54.000 -0.030 0.000 0.865 194 D CB -0.034 40.807 40.800 0.068 0.000 0.939 194 D HN 0.284 nan 8.370 nan 0.000 0.510 195 Q N 0.795 120.548 119.800 -0.079 0.000 2.050 195 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 195 Q C 2.045 177.988 176.000 -0.095 0.000 0.980 195 Q CA 1.298 57.045 55.803 -0.093 0.000 0.840 195 Q CB 0.098 28.793 28.738 -0.070 0.000 0.898 195 Q HN 0.237 nan 8.270 nan 0.000 0.424 196 E N -0.453 119.700 120.200 -0.078 0.000 2.077 196 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 196 E C 2.158 178.695 176.600 -0.104 0.000 0.989 196 E CA 0.912 57.263 56.400 -0.082 0.000 0.800 196 E CB 0.086 29.749 29.700 -0.063 0.000 0.746 196 E HN 0.319 nan 8.360 nan 0.000 0.452 197 Q N 0.493 120.232 119.800 -0.102 0.000 2.045 197 Q HA -0.179 4.160 4.340 -0.000 0.000 0.206 197 Q C 2.394 178.287 176.000 -0.177 0.000 0.991 197 Q CA 1.405 57.134 55.803 -0.123 0.000 0.851 197 Q CB -0.352 28.330 28.738 -0.094 0.000 0.911 197 Q HN 0.385 nan 8.270 nan 0.000 0.418 198 L N -0.324 120.798 121.223 -0.169 0.000 2.217 198 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 198 L C 2.354 179.153 176.870 -0.118 0.000 1.107 198 L CA 0.449 55.209 54.840 -0.134 0.000 0.783 198 L CB -0.296 41.706 42.059 -0.095 0.000 0.919 198 L HN 0.152 nan 8.230 nan 0.000 0.442 199 I N -0.322 120.169 120.570 -0.130 0.000 2.233 199 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 199 I C 2.341 178.310 176.117 -0.247 0.000 1.093 199 I CA 1.206 62.418 61.300 -0.147 0.000 1.380 199 I CB -0.216 37.712 38.000 -0.120 0.000 1.067 199 I HN 0.243 nan 8.210 nan 0.000 0.413 200 E N 0.648 120.714 120.200 -0.224 0.000 2.204 200 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 200 E C 1.127 177.555 176.600 -0.286 0.000 0.990 200 E CA 0.940 57.197 56.400 -0.239 0.000 0.821 200 E CB -0.040 29.562 29.700 -0.164 0.000 0.750 200 E HN 0.473 nan 8.360 nan 0.000 0.477 201 D N -0.470 119.706 120.400 -0.372 0.000 2.355 201 D HA -0.045 4.594 4.640 -0.000 0.000 0.218 201 D C -0.039 176.038 176.300 -0.372 0.000 1.004 201 D CA 0.392 54.040 54.000 -0.588 0.000 0.880 201 D CB 0.158 40.224 40.800 -1.223 0.000 0.911 201 D HN 0.275 nan 8.370 nan 0.000 0.528 202 H N -1.107 117.857 119.070 -0.176 0.000 2.899 202 H HA -0.181 4.375 4.556 -0.001 0.000 0.282 202 H C 0.432 175.972 175.328 0.353 0.000 1.198 202 H CA 0.337 56.427 56.048 0.070 0.000 1.140 202 H CB -1.656 28.159 29.762 0.087 0.000 1.317 202 H HN 0.226 nan 8.280 nan 0.000 0.375 203 F N -0.204 119.872 119.950 0.210 0.000 2.698 203 F HA 0.157 4.684 4.527 -0.000 0.000 0.295 203 F C 1.449 177.556 175.800 0.512 0.000 1.124 203 F CA -0.181 58.017 58.000 0.330 0.000 1.426 203 F CB 0.041 39.128 39.000 0.145 0.000 1.120 203 F HN 0.032 nan 8.300 nan 0.000 0.583 204 L N 0.822 122.296 121.223 0.419 0.000 2.395 204 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 204 L C -0.548 176.360 176.870 0.063 0.000 1.133 204 L CA -0.402 54.523 54.840 0.143 0.000 0.812 204 L CB 0.514 42.573 42.059 0.001 0.000 1.125 204 L HN 0.023 nan 8.230 nan 0.000 0.452 205 F N 1.276 121.012 119.950 -0.356 0.000 2.547 205 F HA 0.706 5.233 4.527 -0.001 0.000 0.316 205 F C -0.589 175.134 175.800 -0.127 0.000 1.121 205 F CA -0.760 56.958 58.000 -0.470 0.000 0.911 205 F CB 0.936 39.199 39.000 -1.229 0.000 1.179 205 F HN 0.522 nan 8.300 nan 0.000 0.443 206 E N 1.450 121.685 120.200 0.059 0.000 2.259 206 E HA 0.269 4.619 4.350 -0.000 0.000 0.257 206 E C -1.187 175.337 176.600 -0.127 0.000 0.998 206 E CA -1.553 54.864 56.400 0.030 0.000 0.866 206 E CB 1.427 31.102 29.700 -0.041 0.000 1.220 206 E HN 0.665 nan 8.360 nan 0.000 0.415 207 K N 2.001 122.091 120.400 -0.516 0.000 2.473 207 K HA 0.014 4.334 4.320 -0.000 0.000 0.277 207 K C -2.276 173.883 176.600 -0.737 0.000 1.052 207 K CA -0.853 54.597 56.287 -1.395 0.000 1.114 207 K CB -0.006 31.843 32.500 -1.086 0.000 0.869 207 K HN 0.075 nan 8.250 nan 0.000 0.481 208 P HA -0.028 nan 4.420 nan 0.000 0.265 208 P C -0.235 176.913 177.300 -0.252 0.000 1.193 208 P CA 0.000 62.901 63.100 -0.332 0.000 0.765 208 P CB 0.991 32.548 31.700 -0.238 0.000 0.823 209 T N -1.320 113.138 114.554 -0.160 0.000 2.975 209 T HA 0.254 4.604 4.350 -0.000 0.000 0.261 209 T C 0.994 175.643 174.700 -0.085 0.000 0.984 209 T CA -0.150 61.880 62.100 -0.118 0.000 0.911 209 T CB -0.262 68.543 68.868 -0.104 0.000 1.127 209 T HN 0.417 nan 8.240 nan 0.000 0.514 210 G N 0.695 109.450 108.800 -0.076 0.000 2.554 210 G HA2 0.455 4.415 3.960 -0.000 0.000 0.238 210 G HA3 0.455 4.415 3.960 -0.000 0.000 0.238 210 G C 1.189 176.057 174.900 -0.053 0.000 1.259 210 G CA -0.171 44.891 45.100 -0.063 0.000 0.843 210 G HN 0.363 nan 8.290 nan 0.000 0.582 211 A N 1.826 124.615 122.820 -0.052 0.000 1.883 211 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 211 A C 2.302 179.877 177.584 -0.015 0.000 1.186 211 A CA 1.572 53.589 52.037 -0.033 0.000 0.624 211 A CB -0.574 18.406 19.000 -0.034 0.000 0.822 211 A HN 0.681 nan 8.150 nan 0.000 0.444 212 L N -0.483 120.733 121.223 -0.013 0.000 1.970 212 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 212 L C 2.266 179.139 176.870 0.004 0.000 1.071 212 L CA 1.636 56.476 54.840 -0.000 0.000 0.751 212 L CB -0.365 41.694 42.059 -0.001 0.000 0.889 212 L HN 0.276 nan 8.230 nan 0.000 0.432 213 L N 0.079 121.300 121.223 -0.003 0.000 2.131 213 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 213 L C 2.830 179.703 176.870 0.004 0.000 1.092 213 L CA 2.225 57.067 54.840 0.004 0.000 0.759 213 L CB -2.301 39.752 42.059 -0.010 0.000 0.903 213 L HN 0.517 nan 8.230 nan 0.000 0.435 214 T N -3.469 111.077 114.554 -0.012 0.000 2.770 214 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 214 T C 1.748 176.458 174.700 0.017 0.000 1.039 214 T CA 1.588 63.682 62.100 -0.009 0.000 1.142 214 T CB -0.828 68.024 68.868 -0.027 0.000 0.868 214 T HN 0.405 nan 8.240 nan 0.000 0.435 215 T N 0.618 115.183 114.554 0.018 0.000 3.088 215 T HA 0.065 4.414 4.350 -0.000 0.000 0.259 215 T C 2.186 176.912 174.700 0.043 0.000 1.122 215 T CA 0.858 62.977 62.100 0.031 0.000 1.095 215 T CB -0.578 68.305 68.868 0.026 0.000 0.930 215 T HN 0.565 nan 8.240 nan 0.000 0.508 216 S N 0.829 116.553 115.700 0.039 0.000 2.489 216 S HA 0.367 4.836 4.470 -0.000 0.000 0.228 216 S C 1.984 176.622 174.600 0.063 0.000 0.995 216 S CA 0.449 58.678 58.200 0.048 0.000 0.934 216 S CB -0.724 62.500 63.200 0.041 0.000 0.771 216 S HN 1.260 nan 8.310 nan 0.000 0.522 217 G N -0.236 108.603 108.800 0.066 0.000 2.144 217 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 217 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 217 G C 0.453 175.409 174.900 0.094 0.000 0.988 217 G CA -0.080 45.068 45.100 0.080 0.000 0.659 217 G HN 0.601 nan 8.290 nan 0.000 0.522 218 C N 0.820 120.175 119.300 0.090 0.000 2.613 218 C HA 0.619 5.078 4.460 -0.000 0.000 0.273 218 C C 2.416 177.502 174.990 0.160 0.000 1.304 218 C CA 0.823 59.914 59.018 0.121 0.000 1.702 218 C CB -0.807 26.992 27.740 0.100 0.000 1.792 218 C HN 0.926 nan 8.230 nan 0.000 0.588 219 A N 0.195 123.090 122.820 0.125 0.000 2.348 219 A HA 0.212 4.532 4.320 -0.000 0.000 0.224 219 A C 0.824 178.544 177.584 0.228 0.000 1.227 219 A CA -0.265 51.852 52.037 0.134 0.000 0.885 219 A CB -0.074 18.909 19.000 -0.030 0.000 0.933 219 A HN 0.624 nan 8.150 nan 0.000 0.506 220 R N 1.214 121.835 120.500 0.201 0.000 2.643 220 R HA 0.209 4.549 4.340 -0.000 0.000 0.270 220 R C -0.485 175.945 176.300 0.216 0.000 1.061 220 R CA 0.222 56.429 56.100 0.179 0.000 1.107 220 R CB 0.106 30.489 30.300 0.139 0.000 0.999 220 R HN 0.306 nan 8.270 nan 0.000 0.460 221 D N -0.303 120.206 120.400 0.182 0.000 2.945 221 D HA -0.228 4.412 4.640 -0.000 0.000 0.225 221 D C -0.509 175.897 176.300 0.177 0.000 1.158 221 D CA 0.917 55.007 54.000 0.150 0.000 0.805 221 D CB -0.890 39.974 40.800 0.107 0.000 1.098 221 D HN 0.570 nan 8.370 nan 0.000 0.426 222 W N 1.952 123.279 121.300 0.044 0.000 2.181 222 W HA 0.141 4.801 4.660 -0.000 0.000 0.335 222 W C -1.384 175.148 176.519 0.022 0.000 1.310 222 W CA -0.740 56.628 57.345 0.039 0.000 1.226 222 W CB 0.512 29.993 29.460 0.035 0.000 1.155 222 W HN -0.041 nan 8.180 nan 0.000 0.565 223 P HA 0.012 nan 4.420 nan 0.000 0.266 223 P C -0.099 176.886 177.300 -0.526 0.000 1.381 223 P CA 0.137 62.720 63.100 -0.862 0.000 0.940 223 P CB 0.017 31.374 31.700 -0.572 0.000 1.435 224 D N 1.153 121.412 120.400 -0.236 0.000 2.487 224 D HA 0.130 4.770 4.640 -0.000 0.000 0.243 224 D C 1.396 177.617 176.300 -0.131 0.000 1.154 224 D CA 1.881 55.803 54.000 -0.131 0.000 0.876 224 D CB 0.386 41.160 40.800 -0.042 0.000 1.161 224 D HN 0.284 nan 8.370 nan 0.000 0.478 225 G N 3.653 112.400 108.800 -0.088 0.000 2.179 225 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 225 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 225 G C 0.307 175.189 174.900 -0.031 0.000 0.977 225 G CA 0.039 45.112 45.100 -0.046 0.000 0.641 225 G HN 0.561 nan 8.290 nan 0.000 0.533 226 R N 0.405 120.837 120.500 -0.113 0.000 2.668 226 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 226 R C 0.321 176.663 176.300 0.069 0.000 0.976 226 R CA -0.072 56.016 56.100 -0.019 0.000 0.978 226 R CB 1.409 31.597 30.300 -0.186 0.000 1.133 226 R HN 1.026 nan 8.270 nan 0.000 0.484 227 G N 0.600 109.582 108.800 0.303 0.000 2.601 227 G HA2 0.533 4.492 3.960 -0.000 0.000 0.291 227 G HA3 0.533 4.492 3.960 -0.000 0.000 0.291 227 G C -1.577 173.637 174.900 0.524 0.000 1.456 227 G CA -0.635 44.641 45.100 0.293 0.000 0.804 227 G HN 0.279 nan 8.290 nan 0.000 0.499 228 I N 0.016 120.821 120.570 0.392 0.000 2.493 228 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 228 I C -0.838 175.688 176.117 0.683 0.000 0.998 228 I CA -0.580 61.073 61.300 0.588 0.000 1.137 228 I CB 2.014 40.271 38.000 0.427 0.000 1.310 228 I HN 0.641 nan 8.210 nan 0.000 0.445 229 W N 6.740 128.324 121.300 0.473 0.000 2.883 229 W HA 0.653 5.312 4.660 -0.001 0.000 0.335 229 W C -1.165 175.496 176.519 0.236 0.000 1.083 229 W CA -0.289 57.275 57.345 0.364 0.000 1.233 229 W CB 1.141 30.784 29.460 0.306 0.000 1.412 229 W HN 0.708 nan 8.180 nan 0.000 0.490 230 H N 1.733 120.442 119.070 -0.601 0.000 3.008 230 H HA 0.520 5.076 4.556 -0.000 0.000 0.354 230 H C -0.733 173.968 175.328 -1.045 0.000 1.252 230 H CA -1.219 54.420 56.048 -0.682 0.000 1.117 230 H CB 0.854 30.386 29.762 -0.384 0.000 1.857 230 H HN 0.406 nan 8.280 nan 0.000 0.547 231 N N 0.871 119.353 118.700 -0.364 0.000 2.483 231 N HA 0.032 4.772 4.740 -0.000 0.000 0.269 231 N C -0.047 175.515 175.510 0.087 0.000 1.209 231 N CA -0.469 52.481 53.050 -0.167 0.000 0.969 231 N CB 0.416 38.977 38.487 0.124 0.000 1.173 231 N HN 0.742 nan 8.380 nan 0.000 0.475 232 N N 0.942 119.663 118.700 0.034 0.000 2.149 232 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 232 N C 0.768 176.363 175.510 0.141 0.000 1.019 232 N CA 1.238 54.341 53.050 0.088 0.000 0.857 232 N CB -0.185 38.330 38.487 0.047 0.000 0.997 232 N HN 0.705 nan 8.380 nan 0.000 0.426 233 E N 0.896 121.172 120.200 0.126 0.000 2.409 233 E HA -0.029 4.321 4.350 -0.000 0.000 0.198 233 E C -0.154 176.548 176.600 0.170 0.000 1.024 233 E CA 0.176 56.652 56.400 0.127 0.000 0.861 233 E CB -0.075 29.689 29.700 0.106 0.000 0.788 233 E HN 0.316 nan 8.360 nan 0.000 0.521 234 K N 0.591 121.136 120.400 0.242 0.000 3.096 234 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 234 K C -0.189 176.591 176.600 0.301 0.000 1.043 234 K CA 0.772 57.251 56.287 0.321 0.000 0.758 234 K CB -1.501 31.163 32.500 0.273 0.000 1.260 234 K HN 0.296 nan 8.250 nan 0.000 0.481 235 N N -0.085 118.760 118.700 0.241 0.000 2.170 235 N HA 0.153 4.893 4.740 -0.000 0.000 0.222 235 N C -0.594 175.083 175.510 0.279 0.000 1.218 235 N CA -0.355 52.829 53.050 0.224 0.000 0.889 235 N CB 0.476 39.073 38.487 0.183 0.000 1.083 235 N HN 0.182 nan 8.380 nan 0.000 0.520 236 F N 0.915 120.912 119.950 0.079 0.000 2.585 236 F HA 0.584 5.111 4.527 -0.000 0.000 0.319 236 F C -1.767 174.093 175.800 0.099 0.000 1.165 236 F CA -1.116 56.951 58.000 0.112 0.000 0.949 236 F CB 1.430 40.542 39.000 0.187 0.000 1.218 236 F HN -0.073 nan 8.300 nan 0.000 0.453 237 L N 7.303 128.287 121.223 -0.398 0.000 2.409 237 L HA 0.786 5.126 4.340 -0.000 0.000 0.272 237 L C -1.745 174.922 176.870 -0.338 0.000 0.980 237 L CA -0.790 53.840 54.840 -0.351 0.000 0.826 237 L CB 1.946 43.673 42.059 -0.552 0.000 1.268 237 L HN 0.433 nan 8.230 nan 0.000 0.407 238 V N 2.925 122.845 119.914 0.010 0.000 2.540 238 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 238 V C -1.118 175.180 176.094 0.341 0.000 1.035 238 V CA -0.568 61.750 62.300 0.031 0.000 0.873 238 V CB 1.963 33.789 31.823 0.005 0.000 0.992 238 V HN 0.600 nan 8.190 nan 0.000 0.428 239 W N 4.553 125.892 121.300 0.064 0.000 2.429 239 W HA 0.645 5.305 4.660 -0.001 0.000 0.314 239 W C -0.635 175.912 176.519 0.048 0.000 1.062 239 W CA -1.635 55.770 57.345 0.101 0.000 1.211 239 W CB 1.224 30.600 29.460 -0.140 0.000 1.305 239 W HN 0.286 nan 8.180 nan 0.000 0.476 240 I N 5.246 126.039 120.570 0.372 0.000 2.315 240 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 240 I C 0.704 176.916 176.117 0.159 0.000 1.006 240 I CA -0.426 61.000 61.300 0.210 0.000 1.265 240 I CB 0.306 38.420 38.000 0.190 0.000 1.387 240 I HN 0.415 nan 8.210 nan 0.000 0.475 241 N N 3.013 121.779 118.700 0.109 0.000 2.741 241 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 241 N C 1.103 176.665 175.510 0.087 0.000 1.115 241 N CA 0.888 54.003 53.050 0.109 0.000 0.724 241 N CB -0.516 38.017 38.487 0.076 0.000 1.090 241 N HN 0.734 nan 8.380 nan 0.000 0.558 242 E N 1.154 121.317 120.200 -0.062 0.000 2.086 242 E HA -0.072 4.278 4.350 -0.000 0.000 0.223 242 E C 1.462 178.093 176.600 0.052 0.000 0.881 242 E CA 1.068 57.365 56.400 -0.172 0.000 1.137 242 E CB -0.025 29.227 29.700 -0.748 0.000 0.985 242 E HN 0.539 nan 8.360 nan 0.000 0.559 243 E N -0.188 120.032 120.200 0.032 0.000 2.140 243 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 243 E C -0.045 176.583 176.600 0.045 0.000 0.973 243 E CA 0.405 56.838 56.400 0.056 0.000 0.829 243 E CB 0.318 30.046 29.700 0.046 0.000 0.781 243 E HN 0.149 nan 8.360 nan 0.000 0.466 244 D N -1.488 118.933 120.400 0.035 0.000 2.467 244 D HA 0.133 4.773 4.640 -0.000 0.000 0.245 244 D C 0.724 177.073 176.300 0.083 0.000 1.038 244 D CA -0.566 53.435 54.000 0.001 0.000 1.038 244 D CB 1.011 41.795 40.800 -0.026 0.000 1.278 244 D HN 0.106 nan 8.370 nan 0.000 0.564 245 H N 0.081 119.157 119.070 0.010 0.000 2.290 245 H HA 0.076 4.632 4.556 -0.000 0.000 0.298 245 H C 0.384 175.706 175.328 -0.010 0.000 1.087 245 H CA 1.138 57.184 56.048 -0.004 0.000 1.291 245 H CB 0.169 29.919 29.762 -0.019 0.000 1.369 245 H HN 0.250 nan 8.280 nan 0.000 0.492 246 I N 0.468 121.102 120.570 0.107 0.000 2.499 246 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 246 I C -0.006 176.109 176.117 -0.003 0.000 1.048 246 I CA -0.687 60.631 61.300 0.030 0.000 1.062 246 I CB 2.780 40.767 38.000 -0.022 0.000 1.238 246 I HN -0.081 nan 8.210 nan 0.000 0.426 247 R N 5.608 126.105 120.500 -0.004 0.000 2.480 247 R HA 0.780 5.120 4.340 -0.000 0.000 0.306 247 R C -1.748 174.467 176.300 -0.141 0.000 0.958 247 R CA -0.539 55.528 56.100 -0.057 0.000 0.861 247 R CB 2.347 32.627 30.300 -0.032 0.000 1.171 247 R HN 0.525 nan 8.270 nan 0.000 0.445 248 V N 5.481 125.298 119.914 -0.162 0.000 2.735 248 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 248 V C -1.180 174.821 176.094 -0.154 0.000 1.061 248 V CA -0.589 61.551 62.300 -0.268 0.000 0.913 248 V CB 1.880 33.486 31.823 -0.362 0.000 1.005 248 V HN 0.805 nan 8.190 nan 0.000 0.428 249 I N 4.289 124.703 120.570 -0.261 0.000 2.619 249 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 249 I C -0.599 175.493 176.117 -0.043 0.000 1.100 249 I CA -0.516 60.716 61.300 -0.114 0.000 1.043 249 I CB 2.337 40.208 38.000 -0.216 0.000 1.239 249 I HN 0.687 nan 8.210 nan 0.000 0.420 250 S N 7.731 123.529 115.700 0.164 0.000 2.530 250 S HA 0.794 5.264 4.470 -0.000 0.000 0.322 250 S C -0.520 174.167 174.600 0.145 0.000 1.085 250 S CA -0.685 57.684 58.200 0.282 0.000 1.096 250 S CB 0.534 64.018 63.200 0.472 0.000 0.988 250 S HN 0.540 nan 8.310 nan 0.000 0.466 251 M N 3.288 122.966 119.600 0.130 0.000 2.631 251 M HA 0.685 5.165 4.480 -0.000 0.000 0.288 251 M C -1.369 175.003 176.300 0.121 0.000 1.260 251 M CA -0.765 54.594 55.300 0.099 0.000 0.842 251 M CB 0.746 33.388 32.600 0.071 0.000 1.743 251 M HN 0.715 nan 8.290 nan 0.000 0.461 252 Q N 0.093 119.956 119.800 0.105 0.000 2.791 252 Q HA 0.515 4.855 4.340 -0.000 0.000 0.280 252 Q C -1.992 174.064 176.000 0.094 0.000 0.928 252 Q CA -1.079 54.786 55.803 0.103 0.000 0.819 252 Q CB 1.636 30.437 28.738 0.104 0.000 1.552 252 Q HN 0.857 nan 8.270 nan 0.000 0.410 253 K N 0.446 120.896 120.400 0.084 0.000 2.098 253 K HA 0.821 5.141 4.320 -0.000 0.000 0.257 253 K C 0.410 177.063 176.600 0.088 0.000 0.999 253 K CA 0.105 56.442 56.287 0.082 0.000 0.924 253 K CB 1.063 33.601 32.500 0.063 0.000 1.028 253 K HN 1.177 nan 8.250 nan 0.000 0.466 254 G N -0.347 108.510 108.800 0.096 0.000 2.710 254 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.668 254 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.668 254 G C 0.194 175.181 174.900 0.145 0.000 1.320 254 G CA -0.530 44.636 45.100 0.110 0.000 0.860 254 G HN 0.964 nan 8.290 nan 0.000 0.538 255 G N -0.927 107.984 108.800 0.185 0.000 3.707 255 G HA2 0.428 4.388 3.960 -0.000 0.000 0.286 255 G HA3 0.428 4.388 3.960 -0.000 0.000 0.286 255 G C 0.195 175.266 174.900 0.286 0.000 1.112 255 G CA 0.942 46.219 45.100 0.295 0.000 0.861 255 G HN 0.738 nan 8.290 nan 0.000 0.534 256 D N 0.961 121.460 120.400 0.164 0.000 2.741 256 D HA 0.103 4.743 4.640 -0.000 0.000 0.233 256 D C 1.605 177.977 176.300 0.120 0.000 1.160 256 D CA -0.481 53.577 54.000 0.098 0.000 1.003 256 D CB -0.017 40.828 40.800 0.074 0.000 1.064 256 D HN 0.134 nan 8.370 nan 0.000 0.503 257 L N 1.557 122.877 121.223 0.162 0.000 2.353 257 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 257 L C 2.185 179.149 176.870 0.157 0.000 1.133 257 L CA 0.836 55.778 54.840 0.171 0.000 0.798 257 L CB 0.052 42.258 42.059 0.246 0.000 0.922 257 L HN 0.257 nan 8.230 nan 0.000 0.445 258 K N -0.065 120.400 120.400 0.109 0.000 2.001 258 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 258 K C 2.025 178.724 176.600 0.165 0.000 1.048 258 K CA 1.372 57.742 56.287 0.138 0.000 0.932 258 K CB -0.106 32.428 32.500 0.056 0.000 0.715 258 K HN 0.330 nan 8.250 nan 0.000 0.437 259 A N 0.793 123.680 122.820 0.110 0.000 1.933 259 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 259 A C 2.244 179.889 177.584 0.101 0.000 1.175 259 A CA 1.490 53.579 52.037 0.087 0.000 0.628 259 A CB -0.619 18.422 19.000 0.068 0.000 0.814 259 A HN 0.196 nan 8.150 nan 0.000 0.444 260 V N -1.131 118.866 119.914 0.138 0.000 2.255 260 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 260 V C 2.257 178.488 176.094 0.229 0.000 1.051 260 V CA 2.314 64.714 62.300 0.167 0.000 1.018 260 V CB -0.906 31.006 31.823 0.147 0.000 0.641 260 V HN 0.641 nan 8.190 nan 0.000 0.445 261 F N 0.976 120.976 119.950 0.082 0.000 2.095 261 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 261 F C 2.790 178.668 175.800 0.131 0.000 1.104 261 F CA 1.822 59.889 58.000 0.112 0.000 1.232 261 F CB -0.874 38.180 39.000 0.089 0.000 0.987 261 F HN 0.131 nan 8.300 nan 0.000 0.475 262 S N -0.032 115.630 115.700 -0.062 0.000 2.365 262 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 262 S C 2.408 176.760 174.600 -0.413 0.000 1.039 262 S CA 1.847 59.840 58.200 -0.345 0.000 1.033 262 S CB -0.513 62.620 63.200 -0.112 0.000 0.887 262 S HN 0.544 nan 8.310 nan 0.000 0.447 263 R N -1.009 119.390 120.500 -0.169 0.000 2.075 263 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 263 R C 2.192 178.367 176.300 -0.209 0.000 1.126 263 R CA 1.639 57.622 56.100 -0.195 0.000 0.963 263 R CB -0.611 29.663 30.300 -0.043 0.000 0.858 263 R HN 0.531 nan 8.270 nan 0.000 0.435 264 F N 1.028 120.918 119.950 -0.101 0.000 2.095 264 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 264 F C 2.077 177.812 175.800 -0.108 0.000 1.104 264 F CA 1.840 59.882 58.000 0.070 0.000 1.232 264 F CB -0.488 38.587 39.000 0.125 0.000 0.987 264 F HN 0.127 nan 8.300 nan 0.000 0.475 265 A N 0.496 123.167 122.820 -0.249 0.000 1.873 265 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 265 A C 2.319 179.677 177.584 -0.376 0.000 1.186 265 A CA 1.602 53.405 52.037 -0.390 0.000 0.616 265 A CB -0.730 17.894 19.000 -0.628 0.000 0.823 265 A HN 0.451 nan 8.150 nan 0.000 0.442 266 R N -0.903 119.323 120.500 -0.455 0.000 2.096 266 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 266 R C 2.336 178.434 176.300 -0.337 0.000 1.127 266 R CA 1.122 57.000 56.100 -0.370 0.000 0.968 266 R CB -0.512 29.544 30.300 -0.405 0.000 0.861 266 R HN 0.541 nan 8.270 nan 0.000 0.440 267 G N 0.741 109.273 108.800 -0.447 0.000 2.394 267 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 267 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 267 G C 1.399 176.166 174.900 -0.222 0.000 1.165 267 G CA 0.092 44.926 45.100 -0.443 0.000 0.784 267 G HN 0.138 nan 8.290 nan 0.000 0.535 268 L N -0.060 121.001 121.223 -0.270 0.000 2.005 268 L HA 0.073 4.412 4.340 -0.000 0.000 0.207 268 L C 2.908 179.654 176.870 -0.207 0.000 1.072 268 L CA 0.766 55.436 54.840 -0.283 0.000 0.744 268 L CB -0.184 41.576 42.059 -0.498 0.000 0.895 268 L HN 0.178 nan 8.230 nan 0.000 0.433 269 L N -0.539 120.571 121.223 -0.189 0.000 2.079 269 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 269 L C 2.524 179.328 176.870 -0.110 0.000 1.081 269 L CA 1.317 56.084 54.840 -0.121 0.000 0.752 269 L CB -0.396 41.606 42.059 -0.095 0.000 0.896 269 L HN 0.328 nan 8.230 nan 0.000 0.433 270 E N -0.074 120.045 120.200 -0.135 0.000 2.072 270 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 270 E C 2.111 178.641 176.600 -0.117 0.000 0.982 270 E CA 1.028 57.356 56.400 -0.119 0.000 0.803 270 E CB -0.100 29.517 29.700 -0.139 0.000 0.755 270 E HN 0.150 nan 8.360 nan 0.000 0.453 271 V N 0.933 120.764 119.914 -0.139 0.000 2.407 271 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 271 V C 2.394 178.423 176.094 -0.109 0.000 1.055 271 V CA 2.232 64.445 62.300 -0.146 0.000 1.049 271 V CB -0.501 31.216 31.823 -0.176 0.000 0.662 271 V HN 0.413 nan 8.190 nan 0.000 0.455 272 E N 0.055 120.199 120.200 -0.093 0.000 2.106 272 E HA -0.259 4.090 4.350 -0.000 0.000 0.192 272 E C 2.432 179.006 176.600 -0.043 0.000 0.984 272 E CA 1.237 57.603 56.400 -0.055 0.000 0.806 272 E CB -0.121 29.555 29.700 -0.040 0.000 0.750 272 E HN 0.475 nan 8.360 nan 0.000 0.458 273 R N 0.088 120.556 120.500 -0.054 0.000 2.092 273 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 273 R C 2.323 178.599 176.300 -0.040 0.000 1.119 273 R CA 1.124 57.198 56.100 -0.044 0.000 0.970 273 R CB -0.079 30.191 30.300 -0.049 0.000 0.864 273 R HN 0.259 nan 8.270 nan 0.000 0.440 274 L N -0.221 120.970 121.223 -0.053 0.000 2.179 274 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 274 L C 2.445 179.295 176.870 -0.033 0.000 1.096 274 L CA 0.777 55.588 54.840 -0.048 0.000 0.779 274 L CB -0.147 41.871 42.059 -0.069 0.000 0.922 274 L HN 0.244 nan 8.230 nan 0.000 0.443 275 M N -0.524 119.056 119.600 -0.033 0.000 2.132 275 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 275 M C 2.204 178.531 176.300 0.045 0.000 1.065 275 M CA 1.762 57.067 55.300 0.007 0.000 1.122 275 M CB -0.203 32.396 32.600 -0.003 0.000 1.365 275 M HN 0.053 nan 8.290 nan 0.000 0.411 276 K N -0.056 120.352 120.400 0.012 0.000 2.148 276 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 276 K C 1.728 178.324 176.600 -0.007 0.000 1.050 276 K CA 1.122 57.409 56.287 0.001 0.000 0.942 276 K CB -0.126 32.367 32.500 -0.012 0.000 0.724 276 K HN 0.292 nan 8.250 nan 0.000 0.446 277 E N -0.176 120.020 120.200 -0.006 0.000 2.401 277 E HA -0.149 4.200 4.350 -0.000 0.000 0.199 277 E C 0.388 176.988 176.600 0.000 0.000 1.023 277 E CA 0.703 57.097 56.400 -0.009 0.000 0.859 277 E CB 0.141 29.833 29.700 -0.014 0.000 0.780 277 E HN 0.280 nan 8.360 nan 0.000 0.523 278 C N -0.482 118.832 119.300 0.024 0.000 3.125 278 C HA 0.479 4.939 4.460 -0.000 0.000 0.284 278 C C 1.066 176.042 174.990 -0.022 0.000 1.386 278 C CA -0.097 58.948 59.018 0.045 0.000 1.763 278 C CB -0.347 27.473 27.740 0.133 0.000 2.377 278 C HN 0.532 nan 8.230 nan 0.000 0.620 279 G N 1.309 110.065 108.800 -0.074 0.000 2.212 279 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.255 279 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.255 279 G C -0.488 174.194 174.900 -0.363 0.000 1.062 279 G CA 0.004 44.992 45.100 -0.187 0.000 0.815 279 G HN 0.736 nan 8.290 nan 0.000 0.497 280 H N -0.931 118.123 119.070 -0.027 0.000 2.679 280 H HA 0.641 5.196 4.556 -0.000 0.000 0.360 280 H C 0.608 175.922 175.328 -0.023 0.000 1.105 280 H CA 0.264 56.296 56.048 -0.027 0.000 1.196 280 H CB 2.013 31.753 29.762 -0.038 0.000 1.636 280 H HN 0.538 nan 8.280 nan 0.000 0.531 281 G N 1.580 110.444 108.800 0.107 0.000 2.714 281 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 281 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 281 G C -1.258 173.687 174.900 0.075 0.000 1.308 281 G CA -0.936 44.200 45.100 0.059 0.000 0.964 281 G HN 0.464 nan 8.290 nan 0.000 0.484 282 L N 0.801 122.075 121.223 0.084 0.000 2.312 282 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 282 L C 0.664 177.597 176.870 0.105 0.000 1.070 282 L CA -0.612 54.311 54.840 0.138 0.000 0.805 282 L CB 1.799 44.027 42.059 0.283 0.000 1.174 282 L HN 0.458 nan 8.230 nan 0.000 0.434 283 M N 4.749 124.402 119.600 0.088 0.000 2.356 283 M HA 0.026 4.505 4.480 -0.000 0.000 0.348 283 M C -0.715 175.576 176.300 -0.016 0.000 1.595 283 M CA 0.637 55.936 55.300 -0.002 0.000 1.095 283 M CB -0.187 32.389 32.600 -0.039 0.000 1.963 283 M HN 0.480 nan 8.290 nan 0.000 0.459 284 H N 5.385 124.316 119.070 -0.232 0.000 3.096 284 H HA 0.237 4.793 4.556 -0.000 0.000 0.335 284 H C -1.756 173.402 175.328 -0.285 0.000 0.990 284 H CA -0.671 55.146 56.048 -0.385 0.000 1.393 284 H CB 1.069 30.492 29.762 -0.565 0.000 1.742 284 H HN 0.737 nan 8.280 nan 0.000 0.501 285 N N 3.616 121.933 118.700 -0.638 0.000 2.455 285 N HA -0.018 4.721 4.740 -0.000 0.000 0.280 285 N C 0.261 175.444 175.510 -0.545 0.000 1.055 285 N CA -0.044 52.731 53.050 -0.459 0.000 0.961 285 N CB 1.313 39.554 38.487 -0.410 0.000 1.121 285 N HN 0.617 nan 8.380 nan 0.000 0.476 286 D N 2.631 122.891 120.400 -0.233 0.000 2.158 286 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 286 D C 1.487 177.742 176.300 -0.075 0.000 0.995 286 D CA 1.506 55.452 54.000 -0.090 0.000 0.846 286 D CB 0.273 41.072 40.800 -0.002 0.000 0.941 286 D HN 0.567 nan 8.370 nan 0.000 0.456 287 R N -0.767 119.682 120.500 -0.084 0.000 2.156 287 R HA 0.222 4.561 4.340 -0.000 0.000 0.207 287 R C 1.410 177.683 176.300 -0.044 0.000 1.040 287 R CA 0.311 56.412 56.100 0.002 0.000 1.013 287 R CB 0.338 30.675 30.300 0.061 0.000 0.931 287 R HN 0.192 nan 8.270 nan 0.000 0.465 288 L N -0.329 120.729 121.223 -0.274 0.000 2.808 288 L HA 0.311 4.651 4.340 -0.000 0.000 0.246 288 L C 0.878 177.407 176.870 -0.567 0.000 1.153 288 L CA -0.035 54.540 54.840 -0.441 0.000 0.956 288 L CB 0.638 42.351 42.059 -0.577 0.000 1.270 288 L HN 0.305 nan 8.230 nan 0.000 0.528 289 G N 0.151 108.633 108.800 -0.529 0.000 2.552 289 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 289 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 289 G C -0.425 174.101 174.900 -0.623 0.000 1.234 289 G CA -0.234 44.542 45.100 -0.540 0.000 0.944 289 G HN 0.090 nan 8.290 nan 0.000 0.568 290 Y N -0.036 120.137 120.300 -0.211 0.000 2.379 290 Y HA 0.579 5.129 4.550 -0.001 0.000 0.337 290 Y C 1.335 177.109 175.900 -0.210 0.000 1.238 290 Y CA 0.193 58.221 58.100 -0.120 0.000 1.405 290 Y CB 0.625 39.075 38.460 -0.018 0.000 1.310 290 Y HN 0.485 nan 8.280 nan 0.000 0.569 291 I N 1.887 122.429 120.570 -0.047 0.000 2.530 291 I HA 0.467 4.637 4.170 -0.000 0.000 0.297 291 I C -0.854 175.232 176.117 -0.051 0.000 1.011 291 I CA -0.351 60.877 61.300 -0.121 0.000 1.107 291 I CB 1.510 39.349 38.000 -0.268 0.000 1.285 291 I HN 0.551 nan 8.210 nan 0.000 0.436 292 C N 1.349 120.653 119.300 0.007 0.000 3.236 292 C HA 0.290 4.750 4.460 -0.000 0.000 0.312 292 C C 1.627 176.677 174.990 0.099 0.000 1.374 292 C CA -0.298 58.721 59.018 0.002 0.000 1.455 292 C CB 1.926 29.659 27.740 -0.012 0.000 1.834 292 C HN 0.908 nan 8.230 nan 0.000 0.460 293 T N -1.895 112.680 114.554 0.035 0.000 2.833 293 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 293 T C 0.677 175.379 174.700 0.004 0.000 1.054 293 T CA 1.212 63.350 62.100 0.064 0.000 1.135 293 T CB -0.209 68.673 68.868 0.024 0.000 0.869 293 T HN 0.763 nan 8.240 nan 0.000 0.466 294 C N 2.750 122.038 119.300 -0.022 0.000 2.369 294 C HA 0.549 5.009 4.460 -0.000 0.000 0.358 294 C C -1.135 173.786 174.990 -0.115 0.000 1.274 294 C CA -2.053 56.912 59.018 -0.089 0.000 1.935 294 C CB 1.096 28.805 27.740 -0.052 0.000 2.431 294 C HN 0.315 nan 8.230 nan 0.000 0.545 295 P HA -0.131 nan 4.420 nan 0.000 0.218 295 P C 1.614 178.947 177.300 0.056 0.000 1.148 295 P CA 2.445 65.459 63.100 -0.144 0.000 0.822 295 P CB -0.085 31.513 31.700 -0.171 0.000 0.784 296 T N -4.773 109.766 114.554 -0.025 0.000 2.929 296 T HA -0.073 4.276 4.350 -0.000 0.000 0.271 296 T C 0.966 175.716 174.700 0.083 0.000 1.085 296 T CA 0.890 62.967 62.100 -0.039 0.000 1.125 296 T CB -0.860 67.916 68.868 -0.154 0.000 0.874 296 T HN -0.056 nan 8.240 nan 0.000 0.494 297 N N 1.438 120.149 118.700 0.019 0.000 3.234 297 N HA 0.506 5.245 4.740 -0.000 0.000 0.272 297 N C -0.754 174.725 175.510 -0.052 0.000 1.254 297 N CA 0.014 53.051 53.050 -0.022 0.000 1.087 297 N CB 0.288 38.760 38.487 -0.024 0.000 1.356 297 N HN 0.544 nan 8.380 nan 0.000 0.511 298 M N -1.557 117.954 119.600 -0.148 0.000 2.791 298 M HA 0.487 4.967 4.480 -0.000 0.000 0.286 298 M C 1.127 177.169 176.300 -0.430 0.000 1.238 298 M CA -0.682 54.445 55.300 -0.289 0.000 0.762 298 M CB 1.816 34.176 32.600 -0.401 0.000 1.758 298 M HN 0.420 nan 8.290 nan 0.000 0.447 299 G N 0.634 109.061 108.800 -0.622 0.000 2.677 299 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.321 299 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.321 299 G C 0.735 175.376 174.900 -0.432 0.000 1.181 299 G CA 1.425 45.883 45.100 -1.069 0.000 0.965 299 G HN 0.892 nan 8.290 nan 0.000 0.548 300 T N -1.328 113.134 114.554 -0.154 0.000 2.942 300 T HA 0.270 4.620 4.350 -0.000 0.000 0.265 300 T C 1.750 176.462 174.700 0.021 0.000 1.062 300 T CA 2.147 64.314 62.100 0.112 0.000 1.139 300 T CB -0.175 68.773 68.868 0.134 0.000 0.883 300 T HN 2.146 nan 8.240 nan 0.000 0.468 301 V N -0.297 119.579 119.914 -0.062 0.000 4.349 301 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 301 V C 0.346 176.419 176.094 -0.034 0.000 0.442 301 V CA 0.517 62.782 62.300 -0.060 0.000 0.865 301 V CB -2.915 28.882 31.823 -0.042 0.000 0.887 301 V HN 0.540 nan 8.190 nan 0.000 1.302 302 V N 0.765 120.662 119.914 -0.028 0.000 2.439 302 V HA 0.571 4.690 4.120 -0.000 0.000 0.282 302 V C 0.547 176.589 176.094 -0.086 0.000 1.039 302 V CA -0.200 62.080 62.300 -0.034 0.000 0.913 302 V CB 1.844 33.668 31.823 0.002 0.000 0.983 302 V HN 0.545 nan 8.190 nan 0.000 0.460 303 R N 3.894 124.322 120.500 -0.120 0.000 2.472 303 R HA 0.641 4.981 4.340 -0.000 0.000 0.294 303 R C -0.382 175.823 176.300 -0.157 0.000 1.243 303 R CA -0.356 55.669 56.100 -0.125 0.000 1.023 303 R CB 1.065 31.300 30.300 -0.109 0.000 1.157 303 R HN 0.823 nan 8.270 nan 0.000 0.530 304 A N 2.354 125.081 122.820 -0.155 0.000 2.388 304 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 304 A C -0.345 177.171 177.584 -0.113 0.000 1.095 304 A CA -0.118 51.826 52.037 -0.155 0.000 0.791 304 A CB 0.704 19.614 19.000 -0.150 0.000 1.029 304 A HN 0.813 nan 8.150 nan 0.000 0.489 305 S N 0.049 115.681 115.700 -0.113 0.000 2.588 305 S HA 0.750 5.220 4.470 -0.000 0.000 0.269 305 S C -0.762 173.763 174.600 -0.125 0.000 1.157 305 S CA -0.053 58.078 58.200 -0.114 0.000 0.824 305 S CB 1.112 64.230 63.200 -0.136 0.000 1.126 305 S HN 2.089 nan 8.310 nan 0.000 0.464 306 V N -1.092 118.743 119.914 -0.130 0.000 3.007 306 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 306 V C -1.249 174.781 176.094 -0.106 0.000 1.120 306 V CA -0.922 61.313 62.300 -0.108 0.000 0.980 306 V CB 1.266 33.044 31.823 -0.074 0.000 1.033 306 V HN 1.088 nan 8.190 nan 0.000 0.429 307 H N 3.221 122.307 119.070 0.026 0.000 2.690 307 H HA 0.627 5.183 4.556 -0.000 0.000 0.289 307 H C -0.585 174.773 175.328 0.049 0.000 1.089 307 H CA -0.291 55.779 56.048 0.036 0.000 1.299 307 H CB 1.394 31.167 29.762 0.019 0.000 1.405 307 H HN 0.596 nan 8.280 nan 0.000 0.463 308 L N 4.229 125.576 121.223 0.206 0.000 2.319 308 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 308 L C -0.221 176.775 176.870 0.211 0.000 1.005 308 L CA -0.929 54.014 54.840 0.172 0.000 0.828 308 L CB 1.066 43.206 42.059 0.136 0.000 1.227 308 L HN 0.548 nan 8.230 nan 0.000 0.415 309 R N 5.342 125.946 120.500 0.173 0.000 2.248 309 R HA 0.360 4.700 4.340 -0.000 0.000 0.337 309 R C -1.152 175.287 176.300 0.231 0.000 1.085 309 R CA -0.092 56.093 56.100 0.140 0.000 0.934 309 R CB 0.174 30.484 30.300 0.017 0.000 1.034 309 R HN 0.612 nan 8.270 nan 0.000 0.465 310 L N 5.347 126.706 121.223 0.227 0.000 2.502 310 L HA 0.370 4.710 4.340 -0.000 0.000 0.247 310 L C 0.909 177.842 176.870 0.105 0.000 1.180 310 L CA -0.475 54.471 54.840 0.176 0.000 0.956 310 L CB 1.469 43.533 42.059 0.009 0.000 1.282 310 L HN 0.791 nan 8.230 nan 0.000 0.470 311 A N 0.865 123.749 122.820 0.107 0.000 2.066 311 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 311 A C 1.531 178.877 177.584 -0.397 0.000 1.157 311 A CA 1.455 53.386 52.037 -0.175 0.000 0.670 311 A CB -0.151 18.649 19.000 -0.332 0.000 0.804 311 A HN 0.553 nan 8.150 nan 0.000 0.453 312 F N -1.726 118.216 119.950 -0.014 0.000 2.479 312 F HA 0.240 4.767 4.527 -0.000 0.000 0.280 312 F C 1.899 177.651 175.800 -0.080 0.000 0.982 312 F CA 0.137 58.123 58.000 -0.023 0.000 1.276 312 F CB -0.560 38.442 39.000 0.003 0.000 1.137 312 F HN 0.045 nan 8.300 nan 0.000 0.660 313 L N 1.336 122.589 121.223 0.051 0.000 2.081 313 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 313 L C 2.480 179.049 176.870 -0.501 0.000 1.080 313 L CA 2.186 56.903 54.840 -0.204 0.000 0.754 313 L CB -0.577 41.304 42.059 -0.297 0.000 0.893 313 L HN 0.417 nan 8.230 nan 0.000 0.433 314 E N 0.334 120.211 120.200 -0.539 0.000 2.209 314 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 314 E C 1.166 177.685 176.600 -0.135 0.000 0.993 314 E CA 1.251 57.335 56.400 -0.526 0.000 0.819 314 E CB -0.110 29.521 29.700 -0.115 0.000 0.745 314 E HN 0.490 nan 8.360 nan 0.000 0.477 315 K N 0.339 120.706 120.400 -0.056 0.000 2.446 315 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 315 K C -0.390 176.248 176.600 0.064 0.000 1.027 315 K CA -0.152 56.147 56.287 0.019 0.000 1.166 315 K CB 0.112 32.612 32.500 -0.000 0.000 0.869 315 K HN 0.203 nan 8.250 nan 0.000 0.504 316 H N 0.534 119.603 119.070 -0.001 0.000 2.463 316 H HA 0.127 4.682 4.556 -0.000 0.000 0.332 316 H C -1.889 173.497 175.328 0.097 0.000 1.127 316 H CA -1.907 54.167 56.048 0.044 0.000 1.238 316 H CB 1.657 31.441 29.762 0.036 0.000 1.478 316 H HN -0.165 nan 8.280 nan 0.000 0.499 317 P HA -0.091 nan 4.420 nan 0.000 0.216 317 P C 0.588 177.962 177.300 0.124 0.000 1.153 317 P CA 1.257 64.333 63.100 -0.040 0.000 0.848 317 P CB 0.284 31.893 31.700 -0.152 0.000 0.787 318 R N -1.785 118.886 120.500 0.286 0.000 2.328 318 R HA 0.051 4.391 4.340 -0.000 0.000 0.206 318 R C 1.702 178.168 176.300 0.277 0.000 0.990 318 R CA -0.091 56.174 56.100 0.275 0.000 1.085 318 R CB -0.781 29.692 30.300 0.289 0.000 0.998 318 R HN 0.182 nan 8.270 nan 0.000 0.484 319 F N 2.602 122.641 119.950 0.147 0.000 2.014 319 F HA -0.197 4.330 4.527 -0.001 0.000 0.295 319 F C 1.180 176.967 175.800 -0.021 0.000 1.145 319 F CA 1.923 59.943 58.000 0.033 0.000 1.178 319 F CB -0.441 38.566 39.000 0.012 0.000 0.972 319 F HN -0.014 nan 8.300 nan 0.000 0.476 320 D N 0.062 120.264 120.400 -0.330 0.000 2.144 320 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 320 D C 2.087 178.236 176.300 -0.251 0.000 0.984 320 D CA 1.421 55.143 54.000 -0.463 0.000 0.834 320 D CB -0.732 39.904 40.800 -0.274 0.000 0.955 320 D HN 0.637 nan 8.370 nan 0.000 0.465 321 E N 0.537 120.667 120.200 -0.117 0.000 2.033 321 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 321 E C 2.026 178.578 176.600 -0.081 0.000 1.011 321 E CA 1.234 57.590 56.400 -0.073 0.000 0.815 321 E CB -0.255 29.437 29.700 -0.013 0.000 0.755 321 E HN 0.294 nan 8.360 nan 0.000 0.451 322 M N 0.080 119.651 119.600 -0.049 0.000 2.082 322 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 322 M C 2.064 178.319 176.300 -0.075 0.000 1.069 322 M CA 1.525 56.804 55.300 -0.035 0.000 1.102 322 M CB -0.129 32.485 32.600 0.023 0.000 1.336 322 M HN 0.239 nan 8.290 nan 0.000 0.404 323 L N 0.537 121.671 121.223 -0.147 0.000 2.043 323 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 323 L C 2.675 179.458 176.870 -0.145 0.000 1.075 323 L CA 2.292 57.031 54.840 -0.168 0.000 0.752 323 L CB -1.858 40.014 42.059 -0.312 0.000 0.891 323 L HN 0.518 nan 8.230 nan 0.000 0.432 324 G N -0.869 107.831 108.800 -0.167 0.000 2.469 324 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 324 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 324 G C 1.662 176.471 174.900 -0.151 0.000 1.150 324 G CA 0.832 45.822 45.100 -0.183 0.000 0.763 324 G HN 0.405 nan 8.290 nan 0.000 0.561 325 K N -0.246 120.092 120.400 -0.103 0.000 2.418 325 K HA 0.272 4.591 4.320 -0.000 0.000 0.195 325 K C 1.846 178.415 176.600 -0.052 0.000 1.035 325 K CA 0.052 56.295 56.287 -0.073 0.000 1.003 325 K CB 0.095 32.563 32.500 -0.052 0.000 0.793 325 K HN 0.288 nan 8.250 nan 0.000 0.494 326 L N 0.367 121.559 121.223 -0.050 0.000 2.607 326 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 326 L C -0.038 176.828 176.870 -0.005 0.000 1.123 326 L CA -0.227 54.600 54.840 -0.022 0.000 0.890 326 L CB 0.088 42.136 42.059 -0.018 0.000 1.103 326 L HN 0.104 nan 8.230 nan 0.000 0.468 327 R N 0.714 121.195 120.500 -0.031 0.000 3.423 327 R HA -0.134 4.205 4.340 -0.000 0.000 0.271 327 R C -0.800 175.573 176.300 0.120 0.000 1.093 327 R CA 0.590 56.702 56.100 0.019 0.000 0.730 327 R CB -2.507 27.843 30.300 0.084 0.000 1.190 327 R HN 0.326 nan 8.270 nan 0.000 0.437 328 L N -0.070 121.191 121.223 0.064 0.000 2.333 328 L HA 0.525 4.864 4.340 -0.000 0.000 0.280 328 L C 1.198 178.134 176.870 0.110 0.000 1.004 328 L CA -0.650 54.245 54.840 0.091 0.000 0.820 328 L CB 2.059 44.133 42.059 0.025 0.000 1.247 328 L HN 0.171 nan 8.230 nan 0.000 0.416 329 G N 2.415 111.335 108.800 0.200 0.000 2.432 329 G HA2 0.415 4.375 3.960 -0.000 0.000 0.257 329 G HA3 0.415 4.375 3.960 -0.000 0.000 0.257 329 G C -0.640 174.312 174.900 0.087 0.000 1.238 329 G CA -0.325 44.891 45.100 0.193 0.000 0.838 329 G HN 0.685 nan 8.290 nan 0.000 0.547 330 K N 0.840 121.278 120.400 0.064 0.000 2.340 330 K HA 0.844 5.164 4.320 -0.000 0.000 0.244 330 K C -0.333 176.341 176.600 0.124 0.000 0.973 330 K CA -1.057 55.277 56.287 0.077 0.000 0.828 330 K CB 2.252 34.742 32.500 -0.016 0.000 1.226 330 K HN 0.497 nan 8.250 nan 0.000 0.437 342 D N 1.709 122.026 120.400 -0.137 0.000 2.286 342 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 342 D C 0.746 176.984 176.300 -0.104 0.000 1.015 342 D CA 2.041 55.977 54.000 -0.105 0.000 0.871 342 D CB 0.065 40.810 40.800 -0.092 0.000 1.044 342 D HN 0.569 nan 8.370 nan 0.000 0.459 343 S N -1.515 114.123 115.700 -0.103 0.000 2.630 343 S HA 0.250 4.720 4.470 -0.000 0.000 0.173 343 S C -1.234 173.321 174.600 -0.075 0.000 1.048 343 S CA -0.515 57.639 58.200 -0.076 0.000 1.172 343 S CB 1.281 64.478 63.200 -0.005 0.000 1.638 343 S HN 0.118 nan 8.310 nan 0.000 0.429 344 T N 2.005 116.377 114.554 -0.303 0.000 2.864 344 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 344 T C -0.962 173.571 174.700 -0.279 0.000 1.011 344 T CA -0.309 61.701 62.100 -0.150 0.000 0.975 344 T CB 0.542 69.351 68.868 -0.098 0.000 0.962 344 T HN 0.232 nan 8.240 nan 0.000 0.448 345 Y N 0.945 121.320 120.300 0.125 0.000 2.519 345 Y HA 0.534 5.084 4.550 -0.001 0.000 0.324 345 Y C 0.541 176.554 175.900 0.187 0.000 1.214 345 Y CA -1.443 56.750 58.100 0.154 0.000 1.260 345 Y CB 0.910 39.482 38.460 0.186 0.000 1.311 345 Y HN 0.476 nan 8.280 nan 0.000 0.505 346 D N 1.303 121.887 120.400 0.306 0.000 2.485 346 D HA 0.304 4.944 4.640 -0.000 0.000 0.229 346 D C -1.142 175.225 176.300 0.112 0.000 1.101 346 D CA -0.201 53.902 54.000 0.170 0.000 0.906 346 D CB 0.116 40.987 40.800 0.117 0.000 1.019 346 D HN 0.194 nan 8.370 nan 0.000 0.516 347 I N 2.712 123.336 120.570 0.090 0.000 2.441 347 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 347 I C 0.623 176.741 176.117 0.001 0.000 1.049 347 I CA -0.390 60.943 61.300 0.055 0.000 1.381 347 I CB 0.440 38.471 38.000 0.052 0.000 1.409 347 I HN 0.352 nan 8.210 nan 0.000 0.523 348 S N 5.020 120.728 115.700 0.013 0.000 2.651 348 S HA 0.483 4.952 4.470 -0.000 0.000 0.279 348 S C -0.668 173.948 174.600 0.028 0.000 1.148 348 S CA -1.156 57.039 58.200 -0.007 0.000 0.837 348 S CB 1.970 65.154 63.200 -0.027 0.000 1.138 348 S HN 0.636 nan 8.310 nan 0.000 0.478 349 N N 0.432 119.138 118.700 0.009 0.000 2.452 349 N HA -0.024 4.716 4.740 -0.000 0.000 0.266 349 N C 0.204 175.767 175.510 0.087 0.000 1.175 349 N CA -0.455 52.626 53.050 0.051 0.000 0.945 349 N CB 0.409 38.903 38.487 0.012 0.000 1.063 349 N HN 0.957 nan 8.380 nan 0.000 0.472 350 W N 3.605 124.892 121.300 -0.022 0.000 2.363 350 W HA 0.094 4.754 4.660 -0.000 0.000 0.296 350 W C 0.473 176.989 176.519 -0.004 0.000 1.212 350 W CA 1.220 58.554 57.345 -0.019 0.000 1.260 350 W CB 0.067 29.517 29.460 -0.017 0.000 1.131 350 W HN 0.669 nan 8.180 nan 0.000 0.530 351 A N 0.579 123.518 122.820 0.197 0.000 2.302 351 A HA 0.449 4.768 4.320 -0.000 0.000 0.285 351 A C 0.793 178.326 177.584 -0.086 0.000 1.105 351 A CA -0.307 51.765 52.037 0.059 0.000 0.816 351 A CB 0.988 20.161 19.000 0.287 0.000 1.067 351 A HN 0.315 nan 8.150 nan 0.000 0.489 352 R N 0.120 120.532 120.500 -0.148 0.000 2.310 352 R HA 0.419 4.758 4.340 -0.000 0.000 0.199 352 R C -0.175 175.982 176.300 -0.239 0.000 0.891 352 R CA 0.406 56.393 56.100 -0.188 0.000 1.060 352 R CB 0.164 30.327 30.300 -0.228 0.000 1.188 352 R HN 0.693 nan 8.270 nan 0.000 0.607 353 L N -1.350 119.688 121.223 -0.308 0.000 2.319 353 L HA 0.490 4.829 4.340 -0.000 0.000 0.267 353 L C 0.658 177.576 176.870 0.081 0.000 1.011 353 L CA 0.074 54.717 54.840 -0.329 0.000 0.818 353 L CB 2.150 43.625 42.059 -0.973 0.000 1.316 353 L HN 0.442 nan 8.230 nan 0.000 0.432 354 G N 1.086 110.108 108.800 0.371 0.000 2.254 354 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 354 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 354 G C 0.031 175.027 174.900 0.160 0.000 1.003 354 G CA -0.265 45.048 45.100 0.356 0.000 0.622 354 G HN 0.484 nan 8.290 nan 0.000 0.507 355 K N 0.787 121.259 120.400 0.120 0.000 2.385 355 K HA 0.655 4.974 4.320 -0.000 0.000 0.248 355 K C 0.472 177.074 176.600 0.003 0.000 0.955 355 K CA -0.119 56.191 56.287 0.038 0.000 0.816 355 K CB 2.136 34.678 32.500 0.070 0.000 1.250 355 K HN 0.433 nan 8.250 nan 0.000 0.434 356 S N 0.504 116.187 115.700 -0.027 0.000 2.617 356 S HA 0.009 4.479 4.470 -0.000 0.000 0.259 356 S C 1.099 175.756 174.600 0.094 0.000 1.301 356 S CA -0.327 57.886 58.200 0.021 0.000 0.984 356 S CB 0.565 63.782 63.200 0.027 0.000 0.954 356 S HN 0.628 nan 8.310 nan 0.000 0.572 357 E N 1.907 122.201 120.200 0.157 0.000 2.023 357 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 357 E C 2.172 178.813 176.600 0.069 0.000 1.003 357 E CA 1.864 58.367 56.400 0.172 0.000 0.809 357 E CB -0.800 29.085 29.700 0.309 0.000 0.755 357 E HN 0.923 nan 8.360 nan 0.000 0.449 358 R N 1.593 122.160 120.500 0.112 0.000 2.148 358 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 358 R C 1.920 178.148 176.300 -0.119 0.000 1.103 358 R CA 1.461 57.501 56.100 -0.100 0.000 0.983 358 R CB -0.318 30.086 30.300 0.174 0.000 0.874 358 R HN 0.181 nan 8.270 nan 0.000 0.451 359 E N 0.829 121.014 120.200 -0.026 0.000 2.150 359 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 359 E C 1.921 178.501 176.600 -0.033 0.000 0.985 359 E CA 1.225 57.613 56.400 -0.020 0.000 0.814 359 E CB -0.074 29.631 29.700 0.009 0.000 0.752 359 E HN 0.390 nan 8.360 nan 0.000 0.466 360 L N 0.257 121.458 121.223 -0.038 0.000 2.072 360 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 360 L C 2.409 179.219 176.870 -0.099 0.000 1.079 360 L CA 0.557 55.375 54.840 -0.037 0.000 0.752 360 L CB -0.249 41.801 42.059 -0.016 0.000 0.906 360 L HN 0.038 nan 8.230 nan 0.000 0.436 361 V N -0.376 119.411 119.914 -0.211 0.000 2.343 361 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 361 V C 2.407 178.387 176.094 -0.191 0.000 1.051 361 V CA 1.818 63.936 62.300 -0.304 0.000 1.036 361 V CB -0.464 30.910 31.823 -0.747 0.000 0.654 361 V HN 0.444 nan 8.190 nan 0.000 0.451 362 Q N -0.238 119.462 119.800 -0.167 0.000 2.291 362 Q HA -0.116 4.223 4.340 -0.000 0.000 0.205 362 Q C 1.947 177.931 176.000 -0.027 0.000 0.970 362 Q CA 1.390 57.147 55.803 -0.077 0.000 0.876 362 Q CB -0.290 28.415 28.738 -0.056 0.000 0.935 362 Q HN 0.500 nan 8.270 nan 0.000 0.455 363 V N 0.041 119.941 119.914 -0.025 0.000 2.358 363 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 363 V C 2.171 178.271 176.094 0.010 0.000 1.047 363 V CA 1.536 63.839 62.300 0.005 0.000 1.035 363 V CB -0.512 31.324 31.823 0.021 0.000 0.658 363 V HN 0.453 nan 8.190 nan 0.000 0.452 364 L N -0.331 120.890 121.223 -0.004 0.000 2.083 364 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 364 L C 2.370 179.272 176.870 0.053 0.000 1.083 364 L CA 1.527 56.370 54.840 0.006 0.000 0.752 364 L CB -0.119 41.932 42.059 -0.014 0.000 0.899 364 L HN 0.232 nan 8.230 nan 0.000 0.433 365 V N -0.457 119.517 119.914 0.099 0.000 2.379 365 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 365 V C 2.113 178.307 176.094 0.167 0.000 1.044 365 V CA 1.622 64.064 62.300 0.237 0.000 1.036 365 V CB -0.516 31.403 31.823 0.159 0.000 0.664 365 V HN 0.423 nan 8.190 nan 0.000 0.453 366 D N 1.152 121.599 120.400 0.078 0.000 2.106 366 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 366 D C 2.198 178.524 176.300 0.044 0.000 0.997 366 D CA 1.917 55.948 54.000 0.052 0.000 0.834 366 D CB -0.693 40.123 40.800 0.027 0.000 0.956 366 D HN 0.469 nan 8.370 nan 0.000 0.448 367 G N 0.441 109.259 108.800 0.030 0.000 2.408 367 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 367 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 367 G C 1.862 176.754 174.900 -0.013 0.000 1.150 367 G CA 0.616 45.721 45.100 0.009 0.000 0.776 367 G HN 0.242 nan 8.290 nan 0.000 0.542 368 V N 1.341 121.231 119.914 -0.039 0.000 2.427 368 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 368 V C 2.580 178.607 176.094 -0.111 0.000 1.051 368 V CA 1.564 63.762 62.300 -0.170 0.000 1.048 368 V CB -0.445 31.082 31.823 -0.493 0.000 0.666 368 V HN 0.364 nan 8.190 nan 0.000 0.456 369 N N 0.139 118.870 118.700 0.052 0.000 2.104 369 N HA -0.136 4.603 4.740 -0.000 0.000 0.190 369 N C 1.837 177.344 175.510 -0.004 0.000 1.024 369 N CA 1.273 54.373 53.050 0.084 0.000 0.853 369 N CB -0.166 38.397 38.487 0.127 0.000 1.008 369 N HN 0.318 nan 8.380 nan 0.000 0.424 370 L N 0.844 122.062 121.223 -0.008 0.000 2.156 370 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 370 L C 1.972 178.816 176.870 -0.043 0.000 1.095 370 L CA 0.955 55.781 54.840 -0.023 0.000 0.770 370 L CB -0.422 41.630 42.059 -0.012 0.000 0.914 370 L HN 0.083 nan 8.230 nan 0.000 0.439 371 L N 0.057 121.254 121.223 -0.044 0.000 2.044 371 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 371 L C 2.445 179.257 176.870 -0.096 0.000 1.075 371 L CA 1.620 56.438 54.840 -0.038 0.000 0.747 371 L CB -0.530 41.523 42.059 -0.008 0.000 0.903 371 L HN 0.135 nan 8.230 nan 0.000 0.435 372 I N -1.069 119.402 120.570 -0.164 0.000 2.394 372 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 372 I C 2.492 178.446 176.117 -0.271 0.000 1.136 372 I CA 0.958 62.063 61.300 -0.324 0.000 1.425 372 I CB -0.516 37.208 38.000 -0.460 0.000 1.079 372 I HN 0.228 nan 8.210 nan 0.000 0.425 373 A N 0.316 123.039 122.820 -0.162 0.000 1.877 373 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 373 A C 2.470 179.986 177.584 -0.115 0.000 1.186 373 A CA 1.867 53.831 52.037 -0.122 0.000 0.620 373 A CB -1.210 17.745 19.000 -0.075 0.000 0.822 373 A HN 0.529 nan 8.150 nan 0.000 0.443 374 C N -0.781 118.458 119.300 -0.102 0.000 2.413 374 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 374 C C 2.451 177.379 174.990 -0.102 0.000 1.248 374 C CA 1.269 60.226 59.018 -0.102 0.000 1.742 374 C CB -1.401 26.279 27.740 -0.101 0.000 2.017 374 C HN 0.784 nan 8.230 nan 0.000 0.481 375 D N 0.332 120.676 120.400 -0.094 0.000 2.097 375 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 375 D C 2.237 178.442 176.300 -0.158 0.000 0.989 375 D CA 1.264 55.241 54.000 -0.038 0.000 0.827 375 D CB -0.047 40.788 40.800 0.057 0.000 0.966 375 D HN 0.432 nan 8.370 nan 0.000 0.456 376 K N -0.166 120.130 120.400 -0.173 0.000 2.057 376 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 376 K C 2.123 178.606 176.600 -0.195 0.000 1.050 376 K CA 0.901 57.072 56.287 -0.193 0.000 0.935 376 K CB -0.051 32.364 32.500 -0.141 0.000 0.715 376 K HN -0.047 nan 8.250 nan 0.000 0.439 377 K N 1.411 121.726 120.400 -0.141 0.000 2.032 377 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 377 K C 1.917 178.454 176.600 -0.105 0.000 1.048 377 K CA 1.191 57.415 56.287 -0.105 0.000 0.927 377 K CB -0.203 32.248 32.500 -0.082 0.000 0.712 377 K HN 0.037 nan 8.250 nan 0.000 0.441 378 L N 0.197 121.356 121.223 -0.108 0.000 2.027 378 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 378 L C 2.490 179.295 176.870 -0.108 0.000 1.074 378 L CA 1.602 56.416 54.840 -0.044 0.000 0.745 378 L CB -0.519 41.569 42.059 0.050 0.000 0.898 378 L HN 0.394 nan 8.230 nan 0.000 0.433 379 E N 0.884 120.816 120.200 -0.447 0.000 2.171 379 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 379 E C 1.645 178.068 176.600 -0.295 0.000 0.997 379 E CA 1.282 57.193 56.400 -0.815 0.000 0.810 379 E CB 0.014 28.873 29.700 -1.400 0.000 0.738 379 E HN 0.453 nan 8.360 nan 0.000 0.467 380 A N -0.087 122.617 122.820 -0.193 0.000 2.359 380 A HA 0.356 4.676 4.320 -0.000 0.000 0.240 380 A C 1.492 179.051 177.584 -0.042 0.000 1.306 380 A CA 0.626 52.608 52.037 -0.093 0.000 0.898 380 A CB -0.601 18.350 19.000 -0.080 0.000 0.956 380 A HN 0.478 nan 8.150 nan 0.000 0.497 381 G N -0.968 107.820 108.800 -0.021 0.000 2.166 381 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 381 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 381 G C 0.199 175.105 174.900 0.009 0.000 0.986 381 G CA 0.764 45.872 45.100 0.012 0.000 0.683 381 G HN 0.669 nan 8.290 nan 0.000 0.527 382 Q N -0.412 119.383 119.800 -0.008 0.000 2.169 382 Q HA 0.627 4.966 4.340 -0.000 0.000 0.234 382 Q C -0.193 175.810 176.000 0.004 0.000 0.980 382 Q CA -0.379 55.421 55.803 -0.005 0.000 0.941 382 Q CB 1.477 30.203 28.738 -0.021 0.000 1.199 382 Q HN 0.150 nan 8.270 nan 0.000 0.496 383 S N 0.639 116.343 115.700 0.006 0.000 2.442 383 S HA 0.303 4.772 4.470 -0.000 0.000 0.297 383 S C 0.533 175.128 174.600 -0.007 0.000 1.131 383 S CA -0.587 57.625 58.200 0.019 0.000 1.092 383 S CB 0.165 63.381 63.200 0.027 0.000 0.998 383 S HN 0.569 nan 8.310 nan 0.000 0.478 384 I N 1.218 121.769 120.570 -0.031 0.000 3.875 384 I HA 0.388 4.557 4.170 -0.000 0.000 0.329 384 I C 0.548 176.633 176.117 -0.053 0.000 1.295 384 I CA 0.045 61.303 61.300 -0.071 0.000 1.129 384 I CB -0.000 37.911 38.000 -0.147 0.000 1.008 384 I HN 0.335 nan 8.210 nan 0.000 0.413 385 D N 1.601 122.001 120.400 -0.001 0.000 2.309 385 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 385 D C 1.668 177.974 176.300 0.010 0.000 0.968 385 D CA 1.062 55.079 54.000 0.030 0.000 0.882 385 D CB -0.061 40.783 40.800 0.072 0.000 0.918 385 D HN 0.427 nan 8.370 nan 0.000 0.503 386 D N -0.731 119.667 120.400 -0.002 0.000 2.213 386 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 386 D C 1.625 177.917 176.300 -0.013 0.000 0.961 386 D CA 0.600 54.597 54.000 -0.005 0.000 0.853 386 D CB 0.161 40.957 40.800 -0.006 0.000 0.967 386 D HN 0.193 nan 8.370 nan 0.000 0.496 387 M N -0.257 119.329 119.600 -0.024 0.000 2.514 387 M HA 0.163 4.643 4.480 -0.000 0.000 0.258 387 M C 0.549 176.833 176.300 -0.026 0.000 1.119 387 M CA 0.026 55.310 55.300 -0.027 0.000 1.111 387 M CB 0.549 33.126 32.600 -0.038 0.000 1.390 387 M HN -0.158 nan 8.290 nan 0.000 0.475 388 I N 3.482 124.036 120.570 -0.026 0.000 2.683 388 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 388 I C -1.644 174.466 176.117 -0.012 0.000 1.175 388 I CA -1.573 59.716 61.300 -0.018 0.000 1.429 388 I CB -0.140 37.855 38.000 -0.008 0.000 1.371 388 I HN -0.048 nan 8.210 nan 0.000 0.569 389 P HA 0.064 nan 4.420 nan 0.000 0.265 389 P C -0.614 176.680 177.300 -0.011 0.000 1.187 389 P CA 0.067 63.160 63.100 -0.012 0.000 0.766 389 P CB 0.613 32.304 31.700 -0.015 0.000 0.820 390 K N 0.000 120.394 120.400 -0.009 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 390 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543