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 2g24_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.216 58.200 0.026 0.000 1.107 3 S CB 0.000 63.218 63.200 0.031 0.000 0.593 4 S N 2.261 117.956 115.700 -0.008 0.000 2.593 4 S HA 0.841 5.311 4.470 -0.000 0.000 0.297 4 S C -0.737 173.828 174.600 -0.060 0.000 1.112 4 S CA -0.710 57.469 58.200 -0.034 0.000 1.043 4 S CB 1.847 65.053 63.200 0.010 0.000 1.054 4 S HN 1.161 nan 8.310 nan 0.000 0.516 5 V N 3.148 122.992 119.914 -0.116 0.000 2.567 5 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 5 V C -1.432 174.615 176.094 -0.079 0.000 1.047 5 V CA -0.751 61.486 62.300 -0.104 0.000 0.880 5 V CB 1.008 32.708 31.823 -0.204 0.000 1.009 5 V HN 0.751 nan 8.190 nan 0.000 0.429 6 I N 7.351 127.919 120.570 -0.004 0.000 2.588 6 I HA 0.321 4.491 4.170 -0.000 0.000 0.283 6 I C 0.239 176.369 176.117 0.021 0.000 1.119 6 I CA 0.595 61.908 61.300 0.022 0.000 1.419 6 I CB 0.895 38.918 38.000 0.039 0.000 1.394 6 I HN 0.488 nan 8.210 nan 0.000 0.562 7 L N 5.088 126.321 121.223 0.017 0.000 2.334 7 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 7 L C 0.051 176.850 176.870 -0.118 0.000 1.013 7 L CA -0.743 54.088 54.840 -0.015 0.000 0.816 7 L CB 1.577 43.674 42.059 0.062 0.000 1.278 7 L HN 0.466 nan 8.230 nan 0.000 0.431 8 T N 1.255 115.608 114.554 -0.336 0.000 2.799 8 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 8 T C -0.197 174.116 174.700 -0.645 0.000 0.973 8 T CA -0.360 61.471 62.100 -0.447 0.000 1.035 8 T CB 0.691 69.220 68.868 -0.564 0.000 0.932 8 T HN 0.555 nan 8.240 nan 0.000 0.469 9 N N 2.305 120.721 118.700 -0.473 0.000 2.437 9 N HA 0.252 4.992 4.740 -0.000 0.000 0.259 9 N C -1.423 173.838 175.510 -0.415 0.000 0.983 9 N CA -0.559 52.066 53.050 -0.707 0.000 0.937 9 N CB 0.547 38.710 38.487 -0.540 0.000 1.122 9 N HN 0.574 nan 8.380 nan 0.000 0.499 10 Y N 5.757 125.747 120.300 -0.517 0.000 2.369 10 Y HA 0.257 4.807 4.550 -0.000 0.000 0.337 10 Y C 0.594 176.361 175.900 -0.223 0.000 0.961 10 Y CA -0.436 57.533 58.100 -0.218 0.000 1.186 10 Y CB 0.493 38.968 38.460 0.026 0.000 1.139 10 Y HN 0.710 nan 8.280 nan 0.000 0.494 11 M N 4.554 123.787 119.600 -0.613 0.000 2.642 11 M HA -0.407 4.073 4.480 -0.000 0.000 0.184 11 M C -0.029 176.065 176.300 -0.343 0.000 0.572 11 M CA 1.568 56.542 55.300 -0.544 0.000 0.537 11 M CB -0.964 31.187 32.600 -0.750 0.000 1.960 11 M HN 0.815 nan 8.290 nan 0.000 0.659 12 D N -1.741 118.487 120.400 -0.286 0.000 3.079 12 D HA -0.167 4.473 4.640 -0.000 0.000 0.214 12 D C 1.042 177.360 176.300 0.030 0.000 1.145 12 D CA 1.889 55.844 54.000 -0.075 0.000 0.958 12 D CB -1.208 39.696 40.800 0.173 0.000 1.117 12 D HN 0.839 nan 8.370 nan 0.000 0.416 13 T N -4.252 110.237 114.554 -0.108 0.000 2.975 13 T HA 0.231 4.581 4.350 -0.000 0.000 0.261 13 T C 0.601 175.296 174.700 -0.008 0.000 0.984 13 T CA -0.125 61.939 62.100 -0.061 0.000 0.911 13 T CB 0.900 69.729 68.868 -0.065 0.000 1.127 13 T HN 0.087 nan 8.240 nan 0.000 0.514 14 Q N 0.365 120.139 119.800 -0.044 0.000 2.285 14 Q HA 0.523 4.863 4.340 -0.000 0.000 0.269 14 Q C -2.076 173.774 176.000 -0.251 0.000 1.030 14 Q CA -0.745 55.093 55.803 0.058 0.000 0.788 14 Q CB 2.362 31.327 28.738 0.378 0.000 1.266 14 Q HN 0.405 nan 8.270 nan 0.000 0.438 15 Y N 2.091 122.258 120.300 -0.222 0.000 2.338 15 Y HA 0.500 5.050 4.550 -0.000 0.000 0.333 15 Y C -0.892 174.903 175.900 -0.175 0.000 0.968 15 Y CA -0.879 56.974 58.100 -0.412 0.000 1.123 15 Y CB 1.277 39.243 38.460 -0.823 0.000 1.165 15 Y HN 0.487 nan 8.280 nan 0.000 0.452 16 Y N -0.176 120.129 120.300 0.009 0.000 2.571 16 Y HA 0.947 5.497 4.550 -0.000 0.000 0.341 16 Y C -0.346 175.626 175.900 0.120 0.000 1.076 16 Y CA -1.823 56.296 58.100 0.032 0.000 1.029 16 Y CB 1.240 39.658 38.460 -0.069 0.000 1.308 16 Y HN 0.681 nan 8.280 nan 0.000 0.461 17 G N 0.380 109.401 108.800 0.368 0.000 3.042 17 G HA2 0.655 4.615 3.960 -0.000 0.000 0.278 17 G HA3 0.655 4.615 3.960 -0.000 0.000 0.278 17 G C -1.692 173.375 174.900 0.277 0.000 1.371 17 G CA -1.370 43.919 45.100 0.314 0.000 1.009 17 G HN 0.695 nan 8.290 nan 0.000 0.523 18 E N -0.650 119.677 120.200 0.211 0.000 2.191 18 E HA 0.591 4.941 4.350 -0.000 0.000 0.274 18 E C -0.462 176.230 176.600 0.153 0.000 0.948 18 E CA -0.620 55.871 56.400 0.152 0.000 0.802 18 E CB 2.506 32.266 29.700 0.100 0.000 1.137 18 E HN 0.625 nan 8.360 nan 0.000 0.397 19 I N -2.401 118.241 120.570 0.119 0.000 2.934 19 I HA 0.782 4.952 4.170 -0.000 0.000 0.306 19 I C -0.331 175.848 176.117 0.103 0.000 1.110 19 I CA -1.223 60.138 61.300 0.103 0.000 1.019 19 I CB 2.330 40.361 38.000 0.051 0.000 1.227 19 I HN 0.519 nan 8.210 nan 0.000 0.434 20 G N 4.184 113.032 108.800 0.080 0.000 2.461 20 G HA2 0.742 4.702 3.960 -0.000 0.000 0.323 20 G HA3 0.742 4.702 3.960 -0.000 0.000 0.323 20 G C -1.037 173.915 174.900 0.087 0.000 1.229 20 G CA -0.720 44.434 45.100 0.091 0.000 0.941 20 G HN 0.597 nan 8.290 nan 0.000 0.477 21 I N 1.606 122.276 120.570 0.166 0.000 2.465 21 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 21 I C 0.743 177.041 176.117 0.300 0.000 1.014 21 I CA -0.276 61.071 61.300 0.078 0.000 1.093 21 I CB 1.797 39.668 38.000 -0.214 0.000 1.267 21 I HN 0.990 nan 8.210 nan 0.000 0.431 22 G N 4.227 113.179 108.800 0.254 0.000 2.728 22 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.294 22 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.294 22 G C -0.595 174.426 174.900 0.202 0.000 1.342 22 G CA -0.785 44.516 45.100 0.335 0.000 0.866 22 G HN 0.614 nan 8.290 nan 0.000 0.534 23 T N 3.298 117.959 114.554 0.177 0.000 2.965 23 T HA 0.634 4.984 4.350 -0.000 0.000 0.306 23 T C -2.240 172.512 174.700 0.087 0.000 0.991 23 T CA -0.232 61.937 62.100 0.115 0.000 1.001 23 T CB 2.610 71.540 68.868 0.104 0.000 0.984 23 T HN 0.703 nan 8.240 nan 0.000 0.446 24 P HA 0.249 nan 4.420 nan 0.000 0.271 24 P C -2.756 174.591 177.300 0.078 0.000 1.244 24 P CA -1.428 61.706 63.100 0.057 0.000 0.793 24 P CB -0.281 31.438 31.700 0.032 0.000 0.984 25 P HA 0.153 nan 4.420 nan 0.000 0.276 25 P C -0.693 176.644 177.300 0.061 0.000 1.230 25 P CA 0.149 63.303 63.100 0.090 0.000 0.776 25 P CB 0.668 32.407 31.700 0.065 0.000 0.888 26 Q N 1.236 121.101 119.800 0.109 0.000 2.290 26 Q HA 0.306 4.646 4.340 -0.000 0.000 0.259 26 Q C -0.158 175.722 176.000 -0.199 0.000 0.941 26 Q CA -0.456 55.329 55.803 -0.031 0.000 0.912 26 Q CB 1.155 29.956 28.738 0.105 0.000 1.244 26 Q HN 0.372 nan 8.270 nan 0.000 0.441 27 T N 3.463 117.819 114.554 -0.330 0.000 2.794 27 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 27 T C -0.688 173.666 174.700 -0.576 0.000 0.949 27 T CA 0.125 62.049 62.100 -0.294 0.000 1.101 27 T CB 0.057 68.837 68.868 -0.148 0.000 0.905 27 T HN 0.232 nan 8.240 nan 0.000 0.516 28 F N 1.547 121.493 119.950 -0.007 0.000 2.563 28 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 28 F C 0.517 176.294 175.800 -0.039 0.000 1.076 28 F CA -1.281 56.699 58.000 -0.035 0.000 0.921 28 F CB 1.781 40.738 39.000 -0.071 0.000 1.209 28 F HN 0.225 nan 8.300 nan 0.000 0.462 29 K N 2.422 122.899 120.400 0.129 0.000 2.227 29 K HA 0.684 5.004 4.320 -0.000 0.000 0.280 29 K C -0.999 175.619 176.600 0.031 0.000 1.041 29 K CA -0.702 55.643 56.287 0.096 0.000 0.905 29 K CB 1.719 34.232 32.500 0.020 0.000 1.068 29 K HN 0.489 nan 8.250 nan 0.000 0.470 30 V N -0.602 119.301 119.914 -0.018 0.000 3.007 30 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 30 V C -0.643 175.257 176.094 -0.323 0.000 1.120 30 V CA -1.060 61.097 62.300 -0.238 0.000 0.980 30 V CB 1.926 33.467 31.823 -0.470 0.000 1.033 30 V HN 0.368 nan 8.190 nan 0.000 0.429 31 V N 3.174 122.801 119.914 -0.478 0.000 2.439 31 V HA 0.466 4.585 4.120 -0.000 0.000 0.282 31 V C -0.443 175.441 176.094 -0.351 0.000 1.039 31 V CA -0.091 61.975 62.300 -0.389 0.000 0.913 31 V CB 1.074 32.484 31.823 -0.688 0.000 0.983 31 V HN 0.735 nan 8.190 nan 0.000 0.460 32 F N 3.082 123.026 119.950 -0.011 0.000 2.375 32 F HA 0.336 4.863 4.527 -0.000 0.000 0.362 32 F C 0.429 176.230 175.800 0.002 0.000 1.129 32 F CA -0.480 57.538 58.000 0.029 0.000 1.154 32 F CB 0.570 39.646 39.000 0.126 0.000 1.205 32 F HN 0.437 nan 8.300 nan 0.000 0.513 33 D N 2.075 122.455 120.400 -0.033 0.000 2.392 33 D HA 0.119 4.759 4.640 -0.000 0.000 0.228 33 D C 1.062 177.266 176.300 -0.160 0.000 1.074 33 D CA -0.347 53.574 54.000 -0.132 0.000 0.838 33 D CB 1.155 41.856 40.800 -0.164 0.000 1.067 33 D HN 0.539 nan 8.370 nan 0.000 0.511 34 T N 0.044 114.421 114.554 -0.296 0.000 3.160 34 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 34 T C 1.625 176.348 174.700 0.038 0.000 1.147 34 T CA 0.308 62.252 62.100 -0.260 0.000 1.064 34 T CB 0.101 68.499 68.868 -0.783 0.000 0.949 34 T HN 0.325 nan 8.240 nan 0.000 0.526 35 G N 1.041 109.829 108.800 -0.021 0.000 2.985 35 G HA2 0.371 4.331 3.960 -0.000 0.000 0.209 35 G HA3 0.371 4.331 3.960 -0.000 0.000 0.209 35 G C 0.405 175.334 174.900 0.048 0.000 1.165 35 G CA 0.151 45.273 45.100 0.037 0.000 0.776 35 G HN 0.753 nan 8.290 nan 0.000 0.541 36 S N -1.979 113.751 115.700 0.050 0.000 2.651 36 S HA 0.634 5.104 4.470 -0.000 0.000 0.279 36 S C 0.065 174.744 174.600 0.131 0.000 1.148 36 S CA -0.314 57.951 58.200 0.108 0.000 0.837 36 S CB 1.964 65.225 63.200 0.100 0.000 1.138 36 S HN -0.086 nan 8.310 nan 0.000 0.478 37 S N 0.322 116.120 115.700 0.164 0.000 2.666 37 S HA 0.350 4.820 4.470 -0.000 0.000 0.239 37 S C -0.265 174.416 174.600 0.135 0.000 1.031 37 S CA -0.399 57.886 58.200 0.141 0.000 1.015 37 S CB -0.320 62.969 63.200 0.149 0.000 0.981 37 S HN 0.714 nan 8.310 nan 0.000 0.547 38 N N 0.651 119.460 118.700 0.181 0.000 2.443 38 N HA 0.594 5.334 4.740 -0.000 0.000 0.293 38 N C -1.122 174.496 175.510 0.179 0.000 1.159 38 N CA -0.507 52.657 53.050 0.190 0.000 0.904 38 N CB 1.322 39.953 38.487 0.240 0.000 1.214 38 N HN -0.129 nan 8.380 nan 0.000 0.513 39 V N 2.013 122.017 119.914 0.150 0.000 2.459 39 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 39 V C -0.887 175.328 176.094 0.202 0.000 1.029 39 V CA -0.534 61.801 62.300 0.059 0.000 0.874 39 V CB 0.624 32.458 31.823 0.019 0.000 0.985 39 V HN 0.695 nan 8.190 nan 0.000 0.438 40 W N 5.082 126.376 121.300 -0.010 0.000 3.363 40 W HA 0.800 5.460 4.660 -0.000 0.000 0.306 40 W C -1.928 174.525 176.519 -0.109 0.000 1.253 40 W CA -1.099 56.233 57.345 -0.023 0.000 1.195 40 W CB 1.187 30.630 29.460 -0.028 0.000 1.366 40 W HN 0.560 nan 8.180 nan 0.000 0.551 41 V N -1.506 118.548 119.914 0.234 0.000 3.078 41 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 41 V C -2.917 173.290 176.094 0.189 0.000 1.138 41 V CA -3.038 59.236 62.300 -0.044 0.000 1.007 41 V CB 1.758 33.110 31.823 -0.785 0.000 1.045 41 V HN 0.314 nan 8.190 nan 0.000 0.432 42 P HA 0.235 nan 4.420 nan 0.000 0.268 42 P C -0.324 177.075 177.300 0.165 0.000 1.204 42 P CA 0.481 63.697 63.100 0.192 0.000 0.768 42 P CB 0.741 32.593 31.700 0.253 0.000 0.842 43 S N 1.409 117.182 115.700 0.122 0.000 2.586 43 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 43 S C 1.464 176.180 174.600 0.194 0.000 1.281 43 S CA -0.056 58.249 58.200 0.176 0.000 1.035 43 S CB 0.227 63.488 63.200 0.103 0.000 0.962 43 S HN 0.456 nan 8.310 nan 0.000 0.512 44 S N 3.377 119.199 115.700 0.203 0.000 2.474 44 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 44 S C 0.945 175.620 174.600 0.125 0.000 0.997 44 S CA 0.578 58.860 58.200 0.137 0.000 0.949 44 S CB -0.351 62.891 63.200 0.070 0.000 0.766 44 S HN 0.769 nan 8.310 nan 0.000 0.517 45 K N 0.478 120.981 120.400 0.171 0.000 2.469 45 K HA 0.230 4.550 4.320 -0.000 0.000 0.201 45 K C -0.150 176.548 176.600 0.163 0.000 1.028 45 K CA -0.264 56.124 56.287 0.168 0.000 1.170 45 K CB -0.085 32.558 32.500 0.240 0.000 0.874 45 K HN 0.401 nan 8.250 nan 0.000 0.507 46 c N 3.231 121.919 118.600 0.147 0.000 2.349 46 c HA 0.185 4.755 4.570 -0.000 0.000 0.348 46 c C 0.949 175.127 174.090 0.146 0.000 1.223 46 c CA -0.910 55.509 56.329 0.151 0.000 1.746 46 c CB -1.132 41.450 42.510 0.121 0.000 2.360 46 c HN 0.610 nan 8.230 nan 0.000 0.533 47 S N 6.605 122.392 115.700 0.144 0.000 2.553 47 S HA 0.013 4.482 4.470 -0.000 0.000 0.293 47 S C 1.077 175.698 174.600 0.034 0.000 1.296 47 S CA 0.014 58.243 58.200 0.049 0.000 1.046 47 S CB 0.546 63.718 63.200 -0.047 0.000 0.810 47 S HN 0.842 nan 8.310 nan 0.000 0.505 48 R N 1.317 121.811 120.500 -0.009 0.000 2.307 48 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 48 R C 1.855 178.123 176.300 -0.052 0.000 1.000 48 R CA 0.440 56.538 56.100 -0.003 0.000 1.023 48 R CB -1.278 29.018 30.300 -0.007 0.000 0.908 48 R HN 0.751 nan 8.270 nan 0.000 0.473 49 L N -0.143 120.979 121.223 -0.168 0.000 2.043 49 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 49 L C 0.315 177.026 176.870 -0.265 0.000 1.075 49 L CA 1.213 55.882 54.840 -0.286 0.000 0.752 49 L CB -0.593 41.160 42.059 -0.509 0.000 0.891 49 L HN 0.043 nan 8.230 nan 0.000 0.432 50 Y N 0.963 121.243 120.300 -0.033 0.000 2.531 50 Y HA -0.003 4.547 4.550 -0.000 0.000 0.347 50 Y C 1.911 177.791 175.900 -0.033 0.000 1.024 50 Y CA -0.277 57.790 58.100 -0.055 0.000 1.306 50 Y CB 0.102 38.505 38.460 -0.095 0.000 1.149 50 Y HN 0.069 nan 8.280 nan 0.000 0.527 51 T N -0.577 114.038 114.554 0.100 0.000 2.720 51 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 51 T C 2.178 176.921 174.700 0.072 0.000 1.037 51 T CA 1.225 63.380 62.100 0.092 0.000 1.144 51 T CB -0.384 68.463 68.868 -0.035 0.000 0.864 51 T HN 0.659 nan 8.240 nan 0.000 0.444 52 A N 0.712 123.484 122.820 -0.080 0.000 1.917 52 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 52 A C 2.614 180.068 177.584 -0.217 0.000 1.182 52 A CA 1.642 53.499 52.037 -0.301 0.000 0.633 52 A CB -1.502 17.332 19.000 -0.277 0.000 0.819 52 A HN 0.711 nan 8.150 nan 0.000 0.448 53 c N -0.873 117.720 118.600 -0.012 0.000 2.511 53 c HA 0.169 4.739 4.570 -0.000 0.000 0.277 53 c C 2.165 176.322 174.090 0.112 0.000 1.451 53 c CA 0.828 57.203 56.329 0.076 0.000 1.735 53 c CB -1.462 41.118 42.510 0.117 0.000 1.704 53 c HN 0.459 nan 8.230 nan 0.000 0.571 54 V N -2.158 117.841 119.914 0.142 0.000 3.455 54 V HA 0.077 4.197 4.120 -0.000 0.000 0.250 54 V C 1.200 177.326 176.094 0.053 0.000 1.230 54 V CA 0.818 63.181 62.300 0.106 0.000 1.105 54 V CB -0.418 31.474 31.823 0.115 0.000 0.850 54 V HN 0.401 nan 8.190 nan 0.000 0.461 55 Y N -0.446 119.835 120.300 -0.032 0.000 2.457 55 Y HA 0.358 4.907 4.550 -0.000 0.000 0.263 55 Y C 1.070 177.088 175.900 0.197 0.000 1.164 55 Y CA -0.588 57.525 58.100 0.022 0.000 1.274 55 Y CB -0.196 38.244 38.460 -0.034 0.000 1.097 55 Y HN 0.340 nan 8.280 nan 0.000 0.523 56 H N -0.695 118.466 119.070 0.151 0.000 2.670 56 H HA 0.322 4.878 4.556 -0.000 0.000 0.361 56 H C -0.423 174.978 175.328 0.122 0.000 1.169 56 H CA -1.401 54.712 56.048 0.109 0.000 1.198 56 H CB 1.857 31.685 29.762 0.110 0.000 1.700 56 H HN -0.193 nan 8.280 nan 0.000 0.542 57 K N 1.892 122.446 120.400 0.256 0.000 2.326 57 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 57 K C -1.031 175.819 176.600 0.418 0.000 1.018 57 K CA -0.188 56.237 56.287 0.229 0.000 0.962 57 K CB 0.451 33.005 32.500 0.089 0.000 0.953 57 K HN 0.348 nan 8.250 nan 0.000 0.475 58 L N 4.097 125.538 121.223 0.363 0.000 2.342 58 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 58 L C -0.465 176.725 176.870 0.534 0.000 1.008 58 L CA -1.133 53.951 54.840 0.407 0.000 0.818 58 L CB 1.244 43.442 42.059 0.231 0.000 1.296 58 L HN 0.577 nan 8.230 nan 0.000 0.427 59 F N 2.140 122.318 119.950 0.380 0.000 2.404 59 F HA 0.223 4.750 4.527 -0.000 0.000 0.358 59 F C 0.197 176.125 175.800 0.213 0.000 1.120 59 F CA -0.222 58.016 58.000 0.397 0.000 1.144 59 F CB 0.697 39.833 39.000 0.226 0.000 1.133 59 F HN 0.414 nan 8.300 nan 0.000 0.495 60 D N 5.719 125.826 120.400 -0.488 0.000 2.467 60 D HA 0.255 4.895 4.640 -0.000 0.000 0.220 60 D C 0.806 176.625 176.300 -0.800 0.000 1.103 60 D CA 0.151 53.884 54.000 -0.445 0.000 0.886 60 D CB 1.725 42.388 40.800 -0.229 0.000 1.025 60 D HN 0.785 nan 8.370 nan 0.000 0.514 61 A N 2.825 125.190 122.820 -0.759 0.000 1.940 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 61 A C 2.044 179.326 177.584 -0.502 0.000 1.176 61 A CA 1.848 53.395 52.037 -0.815 0.000 0.631 61 A CB -0.415 17.861 19.000 -1.207 0.000 0.814 61 A HN 0.593 nan 8.150 nan 0.000 0.446 62 S N -0.577 114.930 115.700 -0.323 0.000 2.595 62 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 62 S C 0.630 175.160 174.600 -0.117 0.000 0.974 62 S CA 1.199 59.302 58.200 -0.163 0.000 0.942 62 S CB -0.260 62.875 63.200 -0.108 0.000 0.766 62 S HN 0.506 nan 8.310 nan 0.000 0.536 63 D N 0.938 121.239 120.400 -0.166 0.000 2.379 63 D HA 0.206 4.846 4.640 -0.000 0.000 0.208 63 D C 0.089 176.362 176.300 -0.045 0.000 1.065 63 D CA 0.223 54.161 54.000 -0.103 0.000 0.848 63 D CB 0.604 41.325 40.800 -0.131 0.000 0.949 63 D HN 0.395 nan 8.370 nan 0.000 0.509 64 S N 0.152 115.841 115.700 -0.018 0.000 2.433 64 S HA 0.224 4.694 4.470 -0.000 0.000 0.310 64 S C 1.203 175.901 174.600 0.164 0.000 1.097 64 S CA -0.565 57.706 58.200 0.120 0.000 1.103 64 S CB 0.952 64.320 63.200 0.281 0.000 0.992 64 S HN 0.051 nan 8.310 nan 0.000 0.469 65 S N 3.121 118.901 115.700 0.133 0.000 2.561 65 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 65 S C 1.225 175.918 174.600 0.155 0.000 0.977 65 S CA 0.623 58.899 58.200 0.126 0.000 0.926 65 S CB -0.286 62.965 63.200 0.086 0.000 0.769 65 S HN 0.788 nan 8.310 nan 0.000 0.533 66 S N -0.717 115.101 115.700 0.196 0.000 2.559 66 S HA 0.274 4.744 4.470 -0.000 0.000 0.226 66 S C 0.002 174.752 174.600 0.251 0.000 1.000 66 S CA -0.803 57.510 58.200 0.187 0.000 0.948 66 S CB -0.700 62.594 63.200 0.156 0.000 0.870 66 S HN 0.557 nan 8.310 nan 0.000 0.497 67 Y N 2.715 123.137 120.300 0.203 0.000 2.425 67 Y HA 0.519 5.069 4.550 -0.000 0.000 0.331 67 Y C -0.069 175.950 175.900 0.199 0.000 1.157 67 Y CA -0.098 58.160 58.100 0.264 0.000 1.372 67 Y CB 0.555 39.217 38.460 0.336 0.000 1.253 67 Y HN -0.022 nan 8.280 nan 0.000 0.536 68 K N 5.897 126.020 120.400 -0.462 0.000 2.572 68 K HA 0.137 4.457 4.320 -0.000 0.000 0.244 68 K C -0.800 175.458 176.600 -0.570 0.000 0.965 68 K CA -0.650 55.450 56.287 -0.313 0.000 0.943 68 K CB 0.106 32.527 32.500 -0.132 0.000 1.154 68 K HN 0.754 nan 8.250 nan 0.000 0.447 69 H N 2.942 121.760 119.070 -0.420 0.000 2.998 69 H HA 0.036 4.592 4.556 -0.000 0.000 0.353 69 H C -0.851 174.418 175.328 -0.098 0.000 1.099 69 H CA 1.287 57.248 56.048 -0.145 0.000 1.393 69 H CB 0.770 30.640 29.762 0.179 0.000 1.343 69 H HN 0.645 nan 8.280 nan 0.000 0.609 70 N N 1.245 119.390 118.700 -0.926 0.000 2.598 70 N HA 0.172 4.912 4.740 -0.000 0.000 0.263 70 N C -0.181 174.937 175.510 -0.653 0.000 1.254 70 N CA 0.182 52.905 53.050 -0.546 0.000 0.863 70 N CB 1.612 39.939 38.487 -0.267 0.000 1.586 70 N HN 0.763 nan 8.380 nan 0.000 0.491 71 G N -0.306 108.349 108.800 -0.242 0.000 3.104 71 G HA2 0.039 3.999 3.960 -0.000 0.000 0.237 71 G HA3 0.039 3.999 3.960 -0.000 0.000 0.237 71 G C -0.243 174.658 174.900 0.001 0.000 1.035 71 G CA 0.069 45.114 45.100 -0.093 0.000 0.844 71 G HN 0.511 nan 8.290 nan 0.000 0.531 72 T N 2.355 116.899 114.554 -0.016 0.000 2.561 72 T HA 0.023 4.372 4.350 -0.000 0.000 0.245 72 T C 0.465 175.172 174.700 0.013 0.000 1.071 72 T CA 0.484 62.580 62.100 -0.006 0.000 1.368 72 T CB 0.098 68.951 68.868 -0.025 0.000 1.061 72 T HN 0.471 nan 8.240 nan 0.000 0.511 73 E N 2.955 123.169 120.200 0.023 0.000 2.452 73 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 73 E C -0.439 176.153 176.600 -0.014 0.000 0.987 73 E CA -0.591 55.826 56.400 0.028 0.000 0.926 73 E CB 0.253 29.963 29.700 0.018 0.000 0.934 73 E HN 0.470 nan 8.360 nan 0.000 0.452 74 L N 1.588 122.785 121.223 -0.044 0.000 2.408 74 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 74 L C -0.664 176.132 176.870 -0.122 0.000 0.986 74 L CA -0.683 54.112 54.840 -0.076 0.000 0.820 74 L CB 1.878 43.887 42.059 -0.084 0.000 1.303 74 L HN 0.176 nan 8.230 nan 0.000 0.411 75 T N 4.387 118.875 114.554 -0.111 0.000 2.853 75 T HA 0.548 4.897 4.350 -0.000 0.000 0.317 75 T C 0.055 174.657 174.700 -0.165 0.000 1.059 75 T CA -0.089 61.922 62.100 -0.148 0.000 0.954 75 T CB 0.281 69.089 68.868 -0.099 0.000 0.994 75 T HN 0.520 nan 8.240 nan 0.000 0.479 76 L N 4.541 125.595 121.223 -0.281 0.000 2.328 76 L HA 0.366 4.706 4.340 -0.000 0.000 0.280 76 L C 0.905 177.534 176.870 -0.401 0.000 1.111 76 L CA -0.488 54.158 54.840 -0.322 0.000 0.909 76 L CB -0.090 41.666 42.059 -0.505 0.000 1.277 76 L HN 0.329 nan 8.230 nan 0.000 0.433 77 R N 2.700 123.112 120.500 -0.147 0.000 2.389 77 R HA 0.392 4.732 4.340 -0.000 0.000 0.295 77 R C -0.857 175.570 176.300 0.211 0.000 1.075 77 R CA -0.001 56.079 56.100 -0.034 0.000 1.005 77 R CB 0.823 31.143 30.300 0.032 0.000 0.987 77 R HN 0.437 nan 8.270 nan 0.000 0.452 78 Y N -0.487 119.864 120.300 0.085 0.000 2.598 78 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 78 Y C 1.345 177.290 175.900 0.075 0.000 1.038 78 Y CA -1.184 56.974 58.100 0.097 0.000 1.100 78 Y CB 2.322 40.856 38.460 0.123 0.000 1.281 78 Y HN 0.607 nan 8.280 nan 0.000 0.488 79 S N -0.172 115.656 115.700 0.214 0.000 2.419 79 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 79 S C 1.659 176.338 174.600 0.131 0.000 1.019 79 S CA 2.036 60.315 58.200 0.133 0.000 0.982 79 S CB -0.366 62.885 63.200 0.085 0.000 0.789 79 S HN 0.885 nan 8.310 nan 0.000 0.490 80 T N -0.764 113.881 114.554 0.151 0.000 3.065 80 T HA 0.430 4.780 4.350 -0.000 0.000 0.234 80 T C 1.259 176.032 174.700 0.123 0.000 1.017 80 T CA 0.592 62.760 62.100 0.113 0.000 1.292 80 T CB -0.695 68.209 68.868 0.061 0.000 1.005 80 T HN 0.341 nan 8.240 nan 0.000 0.423 81 G N -0.045 108.847 108.800 0.153 0.000 3.234 81 G HA2 0.607 4.567 3.960 -0.000 0.000 0.159 81 G HA3 0.607 4.567 3.960 -0.000 0.000 0.159 81 G C -1.179 173.812 174.900 0.151 0.000 1.175 81 G CA -0.397 44.800 45.100 0.162 0.000 0.900 81 G HN 0.629 nan 8.290 nan 0.000 0.621 82 T N -0.470 114.156 114.554 0.119 0.000 3.225 82 T HA 0.489 4.839 4.350 -0.000 0.000 0.356 82 T C -0.672 173.904 174.700 -0.206 0.000 1.460 82 T CA -0.303 61.752 62.100 -0.075 0.000 1.126 82 T CB 1.310 70.133 68.868 -0.075 0.000 1.321 82 T HN 1.058 nan 8.240 nan 0.000 0.478 83 V N -0.098 119.555 119.914 -0.435 0.000 3.103 83 V HA 1.035 5.155 4.120 -0.000 0.000 0.318 83 V C -0.335 175.458 176.094 -0.501 0.000 1.114 83 V CA -0.910 61.015 62.300 -0.625 0.000 1.020 83 V CB 2.066 33.277 31.823 -1.021 0.000 1.085 83 V HN 0.905 nan 8.190 nan 0.000 0.446 84 S N -0.435 114.984 115.700 -0.467 0.000 2.540 84 S HA 0.962 5.432 4.470 -0.000 0.000 0.275 84 S C 0.038 174.478 174.600 -0.267 0.000 1.123 84 S CA 0.048 58.064 58.200 -0.307 0.000 0.907 84 S CB 1.597 64.678 63.200 -0.199 0.000 1.081 84 S HN 1.634 nan 8.310 nan 0.000 0.476 85 G N 1.115 109.800 108.800 -0.192 0.000 2.510 85 G HA2 0.686 4.646 3.960 -0.000 0.000 0.277 85 G HA3 0.686 4.646 3.960 -0.000 0.000 0.277 85 G C -2.005 172.892 174.900 -0.006 0.000 1.223 85 G CA -0.663 44.358 45.100 -0.132 0.000 0.887 85 G HN 0.727 nan 8.290 nan 0.000 0.485 86 F N -0.872 119.009 119.950 -0.116 0.000 2.593 86 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 86 F C -0.479 175.206 175.800 -0.192 0.000 1.060 86 F CA -1.758 56.163 58.000 -0.131 0.000 0.940 86 F CB 1.375 40.310 39.000 -0.108 0.000 1.268 86 F HN 0.455 nan 8.300 nan 0.000 0.475 87 L N 2.223 123.408 121.223 -0.064 0.000 2.397 87 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 87 L C -0.479 176.223 176.870 -0.281 0.000 1.148 87 L CA 0.678 55.393 54.840 -0.209 0.000 0.825 87 L CB 1.123 43.102 42.059 -0.134 0.000 1.117 87 L HN 0.970 nan 8.230 nan 0.000 0.456 88 S N 3.338 118.720 115.700 -0.530 0.000 2.638 88 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 88 S C -1.241 173.009 174.600 -0.583 0.000 1.157 88 S CA -0.570 57.263 58.200 -0.610 0.000 0.826 88 S CB 2.482 65.268 63.200 -0.690 0.000 1.139 88 S HN 0.647 nan 8.310 nan 0.000 0.474 89 Q N 0.980 120.548 119.800 -0.388 0.000 2.347 89 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 89 Q C -2.116 173.935 176.000 0.086 0.000 1.064 89 Q CA -0.445 55.306 55.803 -0.086 0.000 0.800 89 Q CB 1.774 30.457 28.738 -0.092 0.000 1.304 89 Q HN 0.700 nan 8.270 nan 0.000 0.438 90 D N 1.787 122.342 120.400 0.257 0.000 2.692 90 D HA 0.276 4.916 4.640 -0.000 0.000 0.290 90 D C -1.404 174.977 176.300 0.135 0.000 1.281 90 D CA -0.513 53.634 54.000 0.245 0.000 0.804 90 D CB 1.342 42.382 40.800 0.398 0.000 1.331 90 D HN 0.595 nan 8.370 nan 0.000 0.432 91 I N -0.317 120.321 120.570 0.113 0.000 2.365 91 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 91 I C -0.527 175.606 176.117 0.027 0.000 1.004 91 I CA -0.125 61.214 61.300 0.065 0.000 1.311 91 I CB 0.720 38.762 38.000 0.070 0.000 1.401 91 I HN 0.230 nan 8.210 nan 0.000 0.491 92 I N 5.357 125.925 120.570 -0.004 0.000 2.493 92 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 92 I C -0.229 175.894 176.117 0.010 0.000 0.998 92 I CA -0.579 60.701 61.300 -0.033 0.000 1.137 92 I CB 2.113 40.061 38.000 -0.086 0.000 1.310 92 I HN 0.632 nan 8.210 nan 0.000 0.445 93 T N 5.274 119.843 114.554 0.025 0.000 2.758 93 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 93 T C -0.369 174.364 174.700 0.055 0.000 0.981 93 T CA -0.444 61.680 62.100 0.041 0.000 0.965 93 T CB 1.276 70.172 68.868 0.045 0.000 0.927 93 T HN 0.210 nan 8.240 nan 0.000 0.448 94 V N 2.619 122.569 119.914 0.060 0.000 2.380 94 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 94 V C 0.940 177.066 176.094 0.054 0.000 1.015 94 V CA -0.880 61.471 62.300 0.084 0.000 0.834 94 V CB 1.047 32.932 31.823 0.104 0.000 1.009 94 V HN 1.175 nan 8.190 nan 0.000 0.428 95 G N 3.570 112.399 108.800 0.048 0.000 2.412 95 G HA2 0.085 4.045 3.960 -0.000 0.000 0.297 95 G HA3 0.085 4.045 3.960 -0.000 0.000 0.297 95 G C 1.184 176.100 174.900 0.027 0.000 0.965 95 G CA 0.791 45.907 45.100 0.027 0.000 1.134 95 G HN 2.362 nan 8.290 nan 0.000 0.511 96 G N -1.492 107.327 108.800 0.031 0.000 2.143 96 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 96 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 96 G C 0.302 175.219 174.900 0.028 0.000 0.981 96 G CA 0.437 45.554 45.100 0.028 0.000 0.665 96 G HN 1.334 nan 8.290 nan 0.000 0.528 97 I N 1.707 122.296 120.570 0.032 0.000 2.436 97 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 97 I C 0.328 176.465 176.117 0.032 0.000 1.010 97 I CA -0.379 60.939 61.300 0.031 0.000 1.098 97 I CB 2.148 40.169 38.000 0.034 0.000 1.266 97 I HN 0.222 nan 8.210 nan 0.000 0.434 98 T N 3.752 118.323 114.554 0.028 0.000 2.779 98 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 98 T C -0.783 173.930 174.700 0.023 0.000 0.987 98 T CA -0.775 61.342 62.100 0.029 0.000 0.966 98 T CB 1.894 70.781 68.868 0.032 0.000 0.933 98 T HN 0.310 nan 8.240 nan 0.000 0.442 99 V N 2.778 122.706 119.914 0.022 0.000 2.808 99 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 99 V C -0.249 175.859 176.094 0.023 0.000 1.099 99 V CA -0.522 61.789 62.300 0.018 0.000 0.920 99 V CB 2.463 34.292 31.823 0.010 0.000 1.014 99 V HN 1.144 nan 8.190 nan 0.000 0.425 100 T N 5.754 120.324 114.554 0.027 0.000 2.799 100 T HA 0.411 4.760 4.350 -0.000 0.000 0.296 100 T C -0.413 174.310 174.700 0.039 0.000 0.947 100 T CA 0.432 62.555 62.100 0.038 0.000 1.141 100 T CB 0.680 69.568 68.868 0.033 0.000 0.891 100 T HN 0.776 nan 8.240 nan 0.000 0.533 101 Q N 3.006 122.843 119.800 0.061 0.000 2.389 101 Q HA 0.522 4.862 4.340 -0.000 0.000 0.277 101 Q C -1.248 174.840 176.000 0.147 0.000 1.082 101 Q CA -0.697 55.152 55.803 0.078 0.000 0.810 101 Q CB 1.488 30.259 28.738 0.055 0.000 1.374 101 Q HN 0.572 nan 8.270 nan 0.000 0.422 102 M N 4.577 124.240 119.600 0.105 0.000 2.157 102 M HA 0.469 4.949 4.480 -0.000 0.000 0.354 102 M C -0.933 175.445 176.300 0.130 0.000 1.170 102 M CA -0.544 54.793 55.300 0.062 0.000 1.060 102 M CB 0.282 32.876 32.600 -0.011 0.000 1.615 102 M HN 0.647 nan 8.290 nan 0.000 0.460 103 F N 0.169 120.062 119.950 -0.095 0.000 2.640 103 F HA 0.939 5.466 4.527 -0.000 0.000 0.324 103 F C -0.111 175.623 175.800 -0.110 0.000 1.077 103 F CA -1.511 56.431 58.000 -0.098 0.000 0.965 103 F CB 0.848 39.749 39.000 -0.165 0.000 1.351 103 F HN 0.496 nan 8.300 nan 0.000 0.487 104 G N 0.456 109.249 108.800 -0.013 0.000 2.322 104 G HA2 0.438 4.398 3.960 -0.000 0.000 0.309 104 G HA3 0.438 4.398 3.960 -0.000 0.000 0.309 104 G C -1.389 173.389 174.900 -0.202 0.000 1.121 104 G CA -0.589 44.399 45.100 -0.188 0.000 0.886 104 G HN 0.737 nan 8.290 nan 0.000 0.447 105 E N 1.801 121.655 120.200 -0.578 0.000 2.044 105 E HA 0.250 4.600 4.350 -0.000 0.000 0.282 105 E C -0.248 175.998 176.600 -0.589 0.000 1.031 105 E CA -0.354 55.696 56.400 -0.583 0.000 0.824 105 E CB 1.349 30.415 29.700 -1.058 0.000 1.076 105 E HN 0.204 nan 8.360 nan 0.000 0.395 106 V N 4.015 123.757 119.914 -0.287 0.000 2.455 106 V HA 0.014 4.134 4.120 -0.000 0.000 0.273 106 V C 1.280 177.246 176.094 -0.214 0.000 1.045 106 V CA 0.429 62.530 62.300 -0.332 0.000 0.976 106 V CB 1.090 32.623 31.823 -0.484 0.000 0.993 106 V HN 0.840 nan 8.190 nan 0.000 0.475 107 T N 0.791 115.245 114.554 -0.167 0.000 2.990 107 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 107 T C 0.449 175.083 174.700 -0.111 0.000 1.039 107 T CA -0.107 61.980 62.100 -0.021 0.000 1.036 107 T CB 0.287 69.242 68.868 0.145 0.000 0.994 107 T HN 0.564 nan 8.240 nan 0.000 0.489 108 E N 1.227 121.233 120.200 -0.324 0.000 2.113 108 E HA 0.524 4.874 4.350 -0.000 0.000 0.273 108 E C -1.331 174.687 176.600 -0.969 0.000 0.924 108 E CA -0.296 55.724 56.400 -0.633 0.000 0.764 108 E CB 1.531 31.039 29.700 -0.320 0.000 1.104 108 E HN 0.289 nan 8.360 nan 0.000 0.406 109 M N 5.126 123.799 119.600 -1.545 0.000 1.988 109 M HA 0.327 4.807 4.480 -0.000 0.000 0.243 109 M C -2.815 172.936 176.300 -0.916 0.000 0.897 109 M CA -1.853 52.706 55.300 -1.236 0.000 0.935 109 M CB 1.350 33.334 32.600 -1.027 0.000 1.956 109 M HN 0.124 nan 8.290 nan 0.000 0.389 110 P HA 0.090 nan 4.420 nan 0.000 0.265 110 P C 0.303 177.633 177.300 0.050 0.000 1.193 110 P CA 0.339 63.381 63.100 -0.097 0.000 0.765 110 P CB 0.816 32.507 31.700 -0.015 0.000 0.823 111 A N 4.953 127.825 122.820 0.088 0.000 1.941 111 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 111 A C 0.846 178.510 177.584 0.134 0.000 1.407 111 A CA 1.434 53.516 52.037 0.076 0.000 0.766 111 A CB -1.712 17.309 19.000 0.036 0.000 0.838 111 A HN 0.561 nan 8.150 nan 0.000 0.482 112 L N 0.997 122.277 121.223 0.095 0.000 2.462 112 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 112 L C -1.379 175.560 176.870 0.115 0.000 1.166 112 L CA -0.797 54.084 54.840 0.068 0.000 0.880 112 L CB 0.576 42.653 42.059 0.030 0.000 1.142 112 L HN 0.426 nan 8.230 nan 0.000 0.473 113 P HA 0.084 nan 4.420 nan 0.000 0.282 113 P C 1.114 178.333 177.300 -0.135 0.000 1.373 113 P CA -0.045 62.996 63.100 -0.099 0.000 1.001 113 P CB 0.317 31.942 31.700 -0.127 0.000 1.489 114 F N -0.156 119.779 119.950 -0.025 0.000 2.271 114 F HA -0.144 4.383 4.527 -0.000 0.000 0.302 114 F C 2.437 178.162 175.800 -0.125 0.000 1.063 114 F CA 1.163 59.135 58.000 -0.047 0.000 1.362 114 F CB -0.995 37.989 39.000 -0.027 0.000 1.060 114 F HN -0.098 nan 8.300 nan 0.000 0.521 115 M N -0.649 118.951 119.600 -0.001 0.000 2.319 115 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 115 M C 2.027 178.260 176.300 -0.113 0.000 1.068 115 M CA 1.305 56.521 55.300 -0.141 0.000 1.118 115 M CB -0.722 31.779 32.600 -0.164 0.000 1.395 115 M HN 0.248 nan 8.290 nan 0.000 0.435 116 L N -0.472 120.702 121.223 -0.082 0.000 2.418 116 L HA 0.101 4.441 4.340 -0.000 0.000 0.218 116 L C 1.111 177.921 176.870 -0.101 0.000 1.125 116 L CA -0.408 54.394 54.840 -0.064 0.000 0.835 116 L CB -0.514 41.522 42.059 -0.038 0.000 0.953 116 L HN 0.059 nan 8.230 nan 0.000 0.454 117 A N 0.459 123.165 122.820 -0.190 0.000 2.451 117 A HA 0.080 4.400 4.320 -0.000 0.000 0.266 117 A C 1.034 178.338 177.584 -0.467 0.000 1.119 117 A CA -0.184 51.546 52.037 -0.512 0.000 0.786 117 A CB 0.184 18.593 19.000 -0.986 0.000 1.061 117 A HN 0.161 nan 8.150 nan 0.000 0.503 118 E N 1.656 121.573 120.200 -0.472 0.000 2.435 118 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 118 E C -0.105 176.060 176.600 -0.726 0.000 1.029 118 E CA 0.370 56.445 56.400 -0.541 0.000 0.865 118 E CB -0.113 29.198 29.700 -0.649 0.000 0.833 118 E HN 0.744 nan 8.360 nan 0.000 0.510 119 F N -0.665 118.809 119.950 -0.794 0.000 2.457 119 F HA 0.457 4.984 4.527 -0.000 0.000 0.330 119 F C 0.975 176.386 175.800 -0.648 0.000 1.069 119 F CA -1.199 56.334 58.000 -0.779 0.000 1.009 119 F CB 0.585 39.203 39.000 -0.637 0.000 1.276 119 F HN -0.384 nan 8.300 nan 0.000 0.492 120 D N 0.108 120.311 120.400 -0.329 0.000 2.290 120 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 120 D C 0.887 177.100 176.300 -0.146 0.000 0.967 120 D CA 1.145 54.983 54.000 -0.270 0.000 0.893 120 D CB 0.100 40.929 40.800 0.049 0.000 1.037 120 D HN 0.730 nan 8.370 nan 0.000 0.477 121 G N -0.314 108.348 108.800 -0.230 0.000 3.086 121 G HA2 0.545 4.505 3.960 -0.000 0.000 0.282 121 G HA3 0.545 4.505 3.960 -0.000 0.000 0.282 121 G C -1.437 173.049 174.900 -0.691 0.000 1.343 121 G CA -0.322 44.333 45.100 -0.742 0.000 0.895 121 G HN -0.021 nan 8.290 nan 0.000 0.557 122 V N -0.441 118.810 119.914 -1.106 0.000 2.789 122 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 122 V C -0.677 175.083 176.094 -0.556 0.000 1.073 122 V CA -0.657 61.222 62.300 -0.702 0.000 0.921 122 V CB 1.997 33.525 31.823 -0.492 0.000 1.009 122 V HN 0.491 nan 8.190 nan 0.000 0.426 123 V N 3.344 122.964 119.914 -0.491 0.000 2.275 123 V HA 0.495 4.615 4.120 -0.000 0.000 0.272 123 V C 0.848 176.825 176.094 -0.196 0.000 1.028 123 V CA -0.386 61.689 62.300 -0.376 0.000 0.810 123 V CB 1.363 32.827 31.823 -0.599 0.000 1.043 123 V HN 1.015 nan 8.190 nan 0.000 0.453 124 G N 5.491 114.240 108.800 -0.085 0.000 2.334 124 G HA2 0.289 4.249 3.960 -0.000 0.000 0.261 124 G HA3 0.289 4.249 3.960 -0.000 0.000 0.261 124 G C 0.581 175.464 174.900 -0.029 0.000 1.257 124 G CA -0.338 44.752 45.100 -0.017 0.000 0.935 124 G HN 0.530 nan 8.290 nan 0.000 0.480 125 M N 2.994 122.551 119.600 -0.071 0.000 2.419 125 M HA 0.185 4.665 4.480 -0.000 0.000 0.252 125 M C 1.362 177.708 176.300 0.076 0.000 1.143 125 M CA -0.693 54.500 55.300 -0.177 0.000 0.985 125 M CB 0.121 32.436 32.600 -0.475 0.000 1.489 125 M HN 0.502 nan 8.290 nan 0.000 0.484 126 G N 0.067 108.957 108.800 0.150 0.000 2.553 126 G HA2 0.440 4.400 3.960 -0.000 0.000 0.278 126 G HA3 0.440 4.400 3.960 -0.000 0.000 0.278 126 G C -0.665 174.303 174.900 0.113 0.000 1.349 126 G CA -0.497 44.767 45.100 0.273 0.000 1.037 126 G HN 0.146 nan 8.290 nan 0.000 0.508 127 F N -1.029 118.949 119.950 0.047 0.000 2.370 127 F HA 0.315 4.841 4.527 -0.000 0.000 0.324 127 F C 1.676 177.495 175.800 0.032 0.000 1.116 127 F CA -0.597 57.406 58.000 0.005 0.000 1.123 127 F CB 1.357 40.284 39.000 -0.121 0.000 1.238 127 F HN 0.299 nan 8.300 nan 0.000 0.536 128 I N 0.767 121.473 120.570 0.226 0.000 2.423 128 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 128 I C 1.664 177.850 176.117 0.115 0.000 1.151 128 I CA 1.459 62.843 61.300 0.140 0.000 1.421 128 I CB -0.045 38.020 38.000 0.108 0.000 1.079 128 I HN 0.694 nan 8.210 nan 0.000 0.431 129 E N 0.436 120.706 120.200 0.117 0.000 2.160 129 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 129 E C 1.921 178.558 176.600 0.063 0.000 0.991 129 E CA 1.115 57.550 56.400 0.058 0.000 0.810 129 E CB -0.036 29.665 29.700 0.001 0.000 0.742 129 E HN 0.550 nan 8.360 nan 0.000 0.466 130 Q N -0.489 119.370 119.800 0.098 0.000 2.408 130 Q HA 0.234 4.574 4.340 -0.000 0.000 0.205 130 Q C 0.182 176.245 176.000 0.106 0.000 0.919 130 Q CA 0.358 56.220 55.803 0.099 0.000 0.932 130 Q CB 0.420 29.233 28.738 0.125 0.000 1.058 130 Q HN 0.156 nan 8.270 nan 0.000 0.517 131 A N 2.045 124.928 122.820 0.106 0.000 2.496 131 A HA 0.132 4.452 4.320 -0.000 0.000 0.278 131 A C 0.343 177.970 177.584 0.073 0.000 1.137 131 A CA -0.090 52.005 52.037 0.097 0.000 0.805 131 A CB -0.713 18.341 19.000 0.089 0.000 1.077 131 A HN 0.263 nan 8.150 nan 0.000 0.513 132 I N 1.951 122.565 120.570 0.074 0.000 2.815 132 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 132 I C 1.590 177.723 176.117 0.028 0.000 1.209 132 I CA 1.566 62.893 61.300 0.045 0.000 1.431 132 I CB 0.339 38.361 38.000 0.035 0.000 1.351 132 I HN 1.005 nan 8.210 nan 0.000 0.585 133 G N 5.452 114.261 108.800 0.015 0.000 2.179 133 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 133 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 133 G C 0.722 175.630 174.900 0.012 0.000 1.010 133 G CA 0.565 45.668 45.100 0.006 0.000 0.736 133 G HN 1.023 nan 8.290 nan 0.000 0.513 134 R N -3.519 116.995 120.500 0.024 0.000 3.722 134 R HA -0.164 4.175 4.340 -0.000 0.000 0.284 134 R C 0.184 176.502 176.300 0.029 0.000 1.165 134 R CA 1.295 57.412 56.100 0.028 0.000 0.779 134 R CB -2.793 27.519 30.300 0.021 0.000 1.179 134 R HN 1.158 nan 8.270 nan 0.000 0.491 135 V N 0.964 120.896 119.914 0.030 0.000 2.637 135 V HA 0.122 4.242 4.120 -0.000 0.000 0.296 135 V C 0.975 177.095 176.094 0.043 0.000 1.046 135 V CA 0.462 62.779 62.300 0.029 0.000 1.066 135 V CB 1.385 33.224 31.823 0.026 0.000 0.968 135 V HN 0.455 nan 8.190 nan 0.000 0.483 136 T N 8.312 122.888 114.554 0.037 0.000 2.784 136 T HA 0.140 4.490 4.350 -0.000 0.000 0.291 136 T C -2.167 172.564 174.700 0.051 0.000 0.942 136 T CA -0.439 61.687 62.100 0.042 0.000 1.161 136 T CB 0.404 69.289 68.868 0.029 0.000 0.885 136 T HN 0.519 nan 8.240 nan 0.000 0.534 137 P HA 0.087 nan 4.420 nan 0.000 0.267 137 P C 1.155 178.495 177.300 0.067 0.000 1.201 137 P CA -0.200 62.945 63.100 0.074 0.000 0.775 137 P CB 0.535 32.289 31.700 0.090 0.000 0.854 138 I N 1.882 122.492 120.570 0.066 0.000 2.361 138 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 138 I C 1.763 177.930 176.117 0.083 0.000 1.133 138 I CA 1.291 62.627 61.300 0.060 0.000 1.413 138 I CB -0.152 37.877 38.000 0.049 0.000 1.073 138 I HN 0.293 nan 8.210 nan 0.000 0.424 139 F N 1.507 121.427 119.950 -0.049 0.000 2.186 139 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 139 F C 2.189 177.993 175.800 0.007 0.000 1.090 139 F CA 1.661 59.633 58.000 -0.046 0.000 1.307 139 F CB -0.150 38.789 39.000 -0.102 0.000 1.019 139 F HN 0.157 nan 8.300 nan 0.000 0.489 140 D N 0.155 120.539 120.400 -0.027 0.000 2.097 140 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 140 D C 1.668 177.897 176.300 -0.119 0.000 0.989 140 D CA 1.482 55.429 54.000 -0.087 0.000 0.827 140 D CB -0.491 40.316 40.800 0.011 0.000 0.966 140 D HN 0.328 nan 8.370 nan 0.000 0.456 141 N N 0.645 119.306 118.700 -0.065 0.000 2.104 141 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 141 N C 1.988 177.445 175.510 -0.088 0.000 1.024 141 N CA 0.593 53.611 53.050 -0.053 0.000 0.853 141 N CB -0.126 38.353 38.487 -0.015 0.000 1.008 141 N HN 0.195 nan 8.380 nan 0.000 0.424 142 I N 0.112 120.604 120.570 -0.131 0.000 2.315 142 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 142 I C 1.484 177.473 176.117 -0.214 0.000 1.117 142 I CA 0.571 61.784 61.300 -0.145 0.000 1.404 142 I CB -0.154 37.771 38.000 -0.126 0.000 1.071 142 I HN 0.157 nan 8.210 nan 0.000 0.419 143 I N 0.453 120.805 120.570 -0.363 0.000 2.286 143 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 143 I C 2.637 178.663 176.117 -0.152 0.000 1.115 143 I CA 1.395 62.508 61.300 -0.310 0.000 1.392 143 I CB -1.183 36.592 38.000 -0.376 0.000 1.065 143 I HN 0.140 nan 8.210 nan 0.000 0.418 144 S N 0.806 116.433 115.700 -0.121 0.000 2.419 144 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 144 S C 1.709 176.280 174.600 -0.049 0.000 1.019 144 S CA 1.279 59.439 58.200 -0.066 0.000 0.982 144 S CB -0.315 62.856 63.200 -0.048 0.000 0.789 144 S HN 0.667 nan 8.310 nan 0.000 0.490 145 Q N 0.651 120.419 119.800 -0.053 0.000 2.444 145 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 145 Q C 1.019 177.002 176.000 -0.029 0.000 0.948 145 Q CA 0.447 56.231 55.803 -0.032 0.000 0.946 145 Q CB -0.487 28.236 28.738 -0.025 0.000 1.027 145 Q HN 0.347 nan 8.270 nan 0.000 0.513 146 G N 1.736 110.512 108.800 -0.040 0.000 2.395 146 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.300 146 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.300 146 G C 0.587 175.478 174.900 -0.015 0.000 0.998 146 G CA 0.600 45.683 45.100 -0.028 0.000 1.046 146 G HN 0.668 nan 8.290 nan 0.000 0.513 147 V N -3.031 116.874 119.914 -0.016 0.000 3.523 147 V HA 0.484 4.604 4.120 -0.000 0.000 0.255 147 V C 1.461 177.561 176.094 0.011 0.000 1.226 147 V CA 0.238 62.538 62.300 -0.000 0.000 1.092 147 V CB -0.045 31.779 31.823 0.002 0.000 0.817 147 V HN 0.349 nan 8.190 nan 0.000 0.458 148 L N 1.494 122.723 121.223 0.009 0.000 2.426 148 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 148 L C 1.715 178.611 176.870 0.043 0.000 1.169 148 L CA 0.180 55.043 54.840 0.039 0.000 0.836 148 L CB 0.619 42.712 42.059 0.056 0.000 1.112 148 L HN 0.176 nan 8.230 nan 0.000 0.465 149 K N 1.416 121.850 120.400 0.056 0.000 2.026 149 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 149 K C 0.238 176.870 176.600 0.054 0.000 1.048 149 K CA 1.380 57.697 56.287 0.050 0.000 0.929 149 K CB 0.261 32.794 32.500 0.054 0.000 0.713 149 K HN 0.593 nan 8.250 nan 0.000 0.439 150 E N -0.385 119.862 120.200 0.078 0.000 2.359 150 E HA 0.047 4.396 4.350 -0.000 0.000 0.266 150 E C -1.364 175.318 176.600 0.137 0.000 0.920 150 E CA -0.533 55.916 56.400 0.081 0.000 0.788 150 E CB 1.699 31.438 29.700 0.065 0.000 1.279 150 E HN -0.032 nan 8.360 nan 0.000 0.438 151 D N 2.131 122.615 120.400 0.140 0.000 2.994 151 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 151 D C -1.011 175.500 176.300 0.353 0.000 1.195 151 D CA -0.074 54.069 54.000 0.240 0.000 0.957 151 D CB -0.327 40.567 40.800 0.156 0.000 1.105 151 D HN 0.250 nan 8.370 nan 0.000 0.477 152 V N -1.206 118.918 119.914 0.350 0.000 3.206 152 V HA 0.853 4.973 4.120 -0.000 0.000 0.305 152 V C -1.231 174.925 176.094 0.104 0.000 1.257 152 V CA -1.183 61.183 62.300 0.109 0.000 1.057 152 V CB 1.892 33.680 31.823 -0.058 0.000 1.075 152 V HN 0.037 nan 8.190 nan 0.000 0.443 153 F N -0.396 119.448 119.950 -0.176 0.000 2.601 153 F HA 0.955 5.481 4.527 -0.000 0.000 0.309 153 F C -0.423 175.332 175.800 -0.076 0.000 1.089 153 F CA -0.755 57.113 58.000 -0.220 0.000 0.940 153 F CB 1.595 40.289 39.000 -0.510 0.000 1.273 153 F HN 0.560 nan 8.300 nan 0.000 0.450 154 S N 1.420 117.155 115.700 0.059 0.000 2.566 154 S HA 0.768 5.238 4.470 -0.000 0.000 0.298 154 S C -1.624 172.877 174.600 -0.165 0.000 1.083 154 S CA -0.581 57.631 58.200 0.019 0.000 0.978 154 S CB 1.611 64.894 63.200 0.139 0.000 1.073 154 S HN 0.484 nan 8.310 nan 0.000 0.491 155 F N 1.923 121.657 119.950 -0.359 0.000 2.507 155 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 155 F C -0.694 174.711 175.800 -0.658 0.000 1.116 155 F CA -0.758 56.986 58.000 -0.426 0.000 0.930 155 F CB 1.392 40.146 39.000 -0.410 0.000 1.146 155 F HN 0.594 nan 8.300 nan 0.000 0.447 156 Y N 4.509 124.576 120.300 -0.388 0.000 2.326 156 Y HA 0.465 5.015 4.550 -0.000 0.000 0.329 156 Y C -1.904 173.998 175.900 0.003 0.000 0.973 156 Y CA -1.533 56.425 58.100 -0.236 0.000 1.162 156 Y CB 0.731 39.154 38.460 -0.062 0.000 1.147 156 Y HN 0.568 nan 8.280 nan 0.000 0.456 157 Y N 5.907 125.771 120.300 -0.726 0.000 2.334 157 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 157 Y C 0.150 175.569 175.900 -0.803 0.000 0.960 157 Y CA -1.210 56.407 58.100 -0.806 0.000 1.164 157 Y CB 1.426 39.329 38.460 -0.927 0.000 1.155 157 Y HN 0.634 nan 8.280 nan 0.000 0.478 158 N N 2.538 120.942 118.700 -0.492 0.000 2.434 158 N HA 0.266 5.006 4.740 -0.000 0.000 0.266 158 N C -0.778 174.750 175.510 0.030 0.000 1.223 158 N CA -0.451 52.433 53.050 -0.277 0.000 0.972 158 N CB 0.780 39.197 38.487 -0.117 0.000 1.207 158 N HN 0.575 nan 8.380 nan 0.000 0.525 159 R N 0.405 120.938 120.500 0.056 0.000 2.410 159 R HA 0.201 4.541 4.340 -0.000 0.000 0.288 159 R C -0.567 175.771 176.300 0.065 0.000 1.051 159 R CA -0.564 55.591 56.100 0.093 0.000 1.021 159 R CB 0.383 30.735 30.300 0.086 0.000 1.032 159 R HN 0.503 nan 8.270 nan 0.000 0.481 160 D N 0.562 120.991 120.400 0.048 0.000 2.425 160 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 160 D C -0.894 175.412 176.300 0.010 0.000 1.147 160 D CA 0.508 54.502 54.000 -0.010 0.000 0.879 160 D CB 0.663 41.424 40.800 -0.066 0.000 1.179 160 D HN 0.349 nan 8.370 nan 0.000 0.456 161 S N 2.257 117.958 115.700 0.002 0.000 2.707 161 S HA 0.719 5.189 4.470 -0.000 0.000 0.303 161 S C 0.048 174.650 174.600 0.002 0.000 1.132 161 S CA -0.742 57.466 58.200 0.014 0.000 1.046 161 S CB 1.535 64.753 63.200 0.029 0.000 1.004 161 S HN 0.641 nan 8.310 nan 0.000 0.483 166 G N 2.080 110.895 108.800 0.024 0.000 2.464 166 G HA2 0.496 4.456 3.960 -0.000 0.000 0.217 166 G HA3 0.496 4.456 3.960 -0.000 0.000 0.217 166 G C 0.571 175.496 174.900 0.040 0.000 1.138 166 G CA 0.782 45.869 45.100 -0.023 0.000 0.793 166 G HN 1.354 nan 8.290 nan 0.000 0.539 167 G N -1.841 106.992 108.800 0.055 0.000 2.313 167 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 167 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 167 G C -2.010 172.969 174.900 0.130 0.000 1.356 167 G CA -0.197 44.928 45.100 0.040 0.000 0.833 167 G HN 0.477 nan 8.290 nan 0.000 0.552 168 Q N -0.716 119.174 119.800 0.149 0.000 2.386 168 Q HA 0.591 4.931 4.340 -0.000 0.000 0.274 168 Q C -1.887 174.046 176.000 -0.113 0.000 1.011 168 Q CA -0.777 55.064 55.803 0.063 0.000 0.867 168 Q CB 2.193 31.030 28.738 0.165 0.000 1.409 168 Q HN 0.624 nan 8.270 nan 0.000 0.395 169 I N 2.998 123.388 120.570 -0.300 0.000 2.406 169 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 169 I C -0.675 175.244 176.117 -0.331 0.000 0.999 169 I CA -1.056 59.899 61.300 -0.575 0.000 1.124 169 I CB 2.060 39.435 38.000 -1.041 0.000 1.289 169 I HN 0.343 nan 8.210 nan 0.000 0.441 170 V N 7.187 126.979 119.914 -0.203 0.000 2.384 170 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 170 V C 0.057 176.141 176.094 -0.017 0.000 1.020 170 V CA -0.574 61.698 62.300 -0.046 0.000 0.850 170 V CB 1.694 33.571 31.823 0.091 0.000 0.987 170 V HN 0.479 nan 8.190 nan 0.000 0.436 171 L N 4.545 125.776 121.223 0.013 0.000 2.276 171 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 171 L C 1.258 178.246 176.870 0.197 0.000 1.061 171 L CA 0.330 55.253 54.840 0.140 0.000 0.807 171 L CB 1.113 43.260 42.059 0.147 0.000 1.177 171 L HN 0.962 nan 8.230 nan 0.000 0.429 172 G N 2.305 111.278 108.800 0.287 0.000 2.175 172 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.244 172 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.244 172 G C 0.258 175.247 174.900 0.147 0.000 0.982 172 G CA -0.062 45.171 45.100 0.223 0.000 0.641 172 G HN 1.174 nan 8.290 nan 0.000 0.527 173 G N -1.842 107.037 108.800 0.132 0.000 2.435 173 G HA2 0.714 4.674 3.960 -0.000 0.000 0.296 173 G HA3 0.714 4.674 3.960 -0.000 0.000 0.296 173 G C -1.032 173.955 174.900 0.145 0.000 1.240 173 G CA 0.709 45.878 45.100 0.115 0.000 0.872 173 G HN 1.186 nan 8.290 nan 0.000 0.480 174 S N -0.417 115.407 115.700 0.206 0.000 2.569 174 S HA 0.598 5.068 4.470 -0.000 0.000 0.280 174 S C -1.940 172.857 174.600 0.329 0.000 1.111 174 S CA -0.525 57.890 58.200 0.359 0.000 0.887 174 S CB 2.118 65.576 63.200 0.429 0.000 1.095 174 S HN 0.670 nan 8.310 nan 0.000 0.476 175 D N 1.685 122.300 120.400 0.358 0.000 2.427 175 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 175 D C -1.920 174.321 176.300 -0.098 0.000 1.076 175 D CA -2.255 51.829 54.000 0.140 0.000 0.849 175 D CB 1.523 42.431 40.800 0.180 0.000 1.052 175 D HN 0.019 nan 8.370 nan 0.000 0.515 176 P HA -0.151 nan 4.420 nan 0.000 0.218 176 P C 1.228 178.092 177.300 -0.727 0.000 1.146 176 P CA 0.888 63.504 63.100 -0.806 0.000 0.813 176 P CB 0.336 31.764 31.700 -0.454 0.000 0.778 177 Q N -1.475 118.017 119.800 -0.514 0.000 2.364 177 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 177 Q C 0.999 176.596 176.000 -0.672 0.000 0.977 177 Q CA 1.452 56.917 55.803 -0.563 0.000 0.885 177 Q CB -0.759 27.614 28.738 -0.608 0.000 0.941 177 Q HN 0.612 nan 8.270 nan 0.000 0.464 178 H N -1.689 117.141 119.070 -0.399 0.000 2.592 178 H HA 0.150 4.706 4.556 -0.000 0.000 0.279 178 H C -0.616 174.579 175.328 -0.222 0.000 1.089 178 H CA -0.421 55.385 56.048 -0.403 0.000 1.150 178 H CB 0.406 29.843 29.762 -0.542 0.000 1.575 178 H HN 0.155 nan 8.280 nan 0.000 0.547 179 Y N -2.106 117.991 120.300 -0.338 0.000 2.615 179 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 179 Y C -1.213 174.534 175.900 -0.255 0.000 1.089 179 Y CA -1.538 56.377 58.100 -0.309 0.000 1.049 179 Y CB 1.454 39.558 38.460 -0.594 0.000 1.296 179 Y HN -0.153 nan 8.280 nan 0.000 0.470 180 E N 1.026 121.236 120.200 0.017 0.000 2.238 180 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 180 E C 0.225 176.832 176.600 0.012 0.000 0.887 180 E CA -0.138 56.231 56.400 -0.051 0.000 0.769 180 E CB 1.780 31.463 29.700 -0.028 0.000 1.187 180 E HN 1.225 nan 8.360 nan 0.000 0.416 181 G N 3.125 111.908 108.800 -0.028 0.000 2.569 181 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.259 181 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.259 181 G C -0.619 174.294 174.900 0.021 0.000 1.263 181 G CA 0.044 45.141 45.100 -0.004 0.000 0.928 181 G HN 0.662 nan 8.290 nan 0.000 0.572 182 N N -0.874 117.829 118.700 0.005 0.000 2.335 182 N HA 0.648 5.388 4.740 -0.000 0.000 0.304 182 N C -0.407 175.064 175.510 -0.064 0.000 1.135 182 N CA -0.713 52.341 53.050 0.006 0.000 0.817 182 N CB 1.263 39.803 38.487 0.088 0.000 1.294 182 N HN 0.417 nan 8.380 nan 0.000 0.497 183 F N 0.817 120.732 119.950 -0.058 0.000 2.506 183 F HA 0.094 4.621 4.527 -0.000 0.000 0.351 183 F C 1.030 176.720 175.800 -0.184 0.000 1.136 183 F CA 0.369 58.216 58.000 -0.254 0.000 1.298 183 F CB 0.515 39.169 39.000 -0.576 0.000 1.145 183 F HN 0.338 nan 8.300 nan 0.000 0.593 184 H N 3.376 122.396 119.070 -0.083 0.000 2.589 184 H HA 0.329 4.885 4.556 -0.000 0.000 0.351 184 H C -1.653 173.576 175.328 -0.165 0.000 1.074 184 H CA -0.728 55.324 56.048 0.006 0.000 1.203 184 H CB 1.057 30.897 29.762 0.130 0.000 1.558 184 H HN 0.537 nan 8.280 nan 0.000 0.522 185 Y N 3.475 123.474 120.300 -0.502 0.000 2.496 185 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 185 Y C -0.078 175.614 175.900 -0.346 0.000 1.140 185 Y CA -0.978 56.908 58.100 -0.357 0.000 1.166 185 Y CB 1.379 39.677 38.460 -0.270 0.000 1.249 185 Y HN 0.425 nan 8.280 nan 0.000 0.479 186 I N 1.272 121.834 120.570 -0.014 0.000 2.498 186 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 186 I C -0.684 175.450 176.117 0.027 0.000 1.032 186 I CA -0.792 60.530 61.300 0.037 0.000 1.073 186 I CB 1.607 39.661 38.000 0.089 0.000 1.251 186 I HN 0.563 nan 8.210 nan 0.000 0.426 187 N N 5.128 123.846 118.700 0.029 0.000 2.525 187 N HA 0.460 5.200 4.740 -0.000 0.000 0.271 187 N C -0.745 174.783 175.510 0.030 0.000 1.194 187 N CA -0.683 52.380 53.050 0.021 0.000 0.964 187 N CB 0.771 39.260 38.487 0.004 0.000 1.126 187 N HN 0.381 nan 8.380 nan 0.000 0.452 188 L N 2.240 123.480 121.223 0.028 0.000 2.452 188 L HA 0.078 4.418 4.340 -0.000 0.000 0.267 188 L C 1.530 178.386 176.870 -0.023 0.000 1.188 188 L CA -0.576 54.272 54.840 0.013 0.000 0.821 188 L CB 0.463 42.499 42.059 -0.037 0.000 1.102 188 L HN 0.595 nan 8.230 nan 0.000 0.470 189 I N 0.650 121.205 120.570 -0.026 0.000 2.394 189 I HA -0.128 4.041 4.170 -0.000 0.000 0.251 189 I C 0.827 176.903 176.117 -0.068 0.000 1.136 189 I CA 1.482 62.762 61.300 -0.032 0.000 1.425 189 I CB -0.999 36.988 38.000 -0.023 0.000 1.079 189 I HN 0.758 nan 8.210 nan 0.000 0.425 190 K N -1.218 119.110 120.400 -0.119 0.000 2.639 190 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 190 K C -0.687 175.725 176.600 -0.313 0.000 0.976 190 K CA -0.648 55.537 56.287 -0.169 0.000 0.861 190 K CB 0.667 33.084 32.500 -0.140 0.000 1.436 190 K HN -0.252 nan 8.250 nan 0.000 0.400 191 T N 0.594 114.933 114.554 -0.358 0.000 2.855 191 T HA 0.373 4.723 4.350 -0.000 0.000 0.314 191 T C 1.274 175.472 174.700 -0.837 0.000 1.077 191 T CA 1.253 62.966 62.100 -0.645 0.000 1.095 191 T CB 0.636 69.271 68.868 -0.387 0.000 0.987 191 T HN 1.124 nan 8.240 nan 0.000 0.546 192 G N -0.062 107.747 108.800 -1.652 0.000 2.232 192 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 192 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 192 G C -0.053 174.399 174.900 -0.746 0.000 0.996 192 G CA -0.060 44.439 45.100 -1.002 0.000 0.626 192 G HN 0.912 nan 8.290 nan 0.000 0.509 193 V N -0.523 118.889 119.914 -0.837 0.000 2.711 193 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 193 V C -0.492 175.520 176.094 -0.137 0.000 1.097 193 V CA -0.848 61.299 62.300 -0.255 0.000 0.906 193 V CB 1.605 33.364 31.823 -0.107 0.000 1.015 193 V HN 0.333 nan 8.190 nan 0.000 0.427 194 W N 3.693 125.163 121.300 0.284 0.000 1.371 194 W HA 0.418 5.078 4.660 -0.000 0.000 0.482 194 W C 0.605 177.212 176.519 0.147 0.000 0.640 194 W CA 0.135 57.650 57.345 0.283 0.000 2.164 194 W CB 0.181 29.827 29.460 0.310 0.000 1.613 194 W HN 0.542 nan 8.180 nan 0.000 0.212 195 Q N 2.655 122.595 119.800 0.232 0.000 2.337 195 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 195 Q C -0.402 175.657 176.000 0.097 0.000 1.043 195 Q CA -0.770 55.119 55.803 0.144 0.000 0.794 195 Q CB 1.808 30.596 28.738 0.083 0.000 1.281 195 Q HN 0.435 nan 8.270 nan 0.000 0.446 196 I N -0.854 119.766 120.570 0.083 0.000 3.108 196 I HA 0.595 4.765 4.170 -0.000 0.000 0.312 196 I C -0.860 175.281 176.117 0.040 0.000 1.095 196 I CA -1.274 60.061 61.300 0.058 0.000 1.000 196 I CB 2.039 40.077 38.000 0.062 0.000 1.229 196 I HN 0.469 nan 8.210 nan 0.000 0.454 197 Q N 2.585 122.406 119.800 0.036 0.000 2.288 197 Q HA 0.481 4.821 4.340 -0.000 0.000 0.254 197 Q C -1.000 175.011 176.000 0.018 0.000 0.932 197 Q CA -0.038 55.782 55.803 0.027 0.000 0.902 197 Q CB 1.385 30.141 28.738 0.029 0.000 1.203 197 Q HN 0.740 nan 8.270 nan 0.000 0.415 198 M N 3.295 122.888 119.600 -0.012 0.000 2.294 198 M HA 0.363 4.843 4.480 -0.000 0.000 0.335 198 M C -0.587 175.678 176.300 -0.059 0.000 1.079 198 M CA -0.120 55.148 55.300 -0.053 0.000 0.982 198 M CB 1.117 33.621 32.600 -0.160 0.000 1.651 198 M HN 0.573 nan 8.290 nan 0.000 0.437 199 K N 3.042 123.423 120.400 -0.031 0.000 2.500 199 K HA 0.473 4.793 4.320 -0.000 0.000 0.206 199 K C -0.066 176.412 176.600 -0.204 0.000 1.034 199 K CA 0.029 56.299 56.287 -0.028 0.000 1.179 199 K CB 0.144 32.698 32.500 0.091 0.000 0.884 199 K HN 0.923 nan 8.250 nan 0.000 0.493 200 G N -0.035 108.529 108.800 -0.393 0.000 2.428 200 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.681 200 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.681 200 G C -1.442 172.884 174.900 -0.958 0.000 1.340 200 G CA -1.202 43.501 45.100 -0.662 0.000 0.915 200 G HN -0.061 nan 8.290 nan 0.000 0.645 201 V N 1.281 120.779 119.914 -0.693 0.000 2.407 201 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 201 V C 0.425 176.285 176.094 -0.390 0.000 1.018 201 V CA -0.544 61.373 62.300 -0.639 0.000 0.842 201 V CB 1.515 32.913 31.823 -0.708 0.000 0.996 201 V HN 0.948 nan 8.190 nan 0.000 0.426 202 S N 3.562 119.126 115.700 -0.226 0.000 2.565 202 S HA 0.707 5.177 4.470 -0.000 0.000 0.290 202 S C -0.340 174.183 174.600 -0.129 0.000 1.150 202 S CA -0.584 57.576 58.200 -0.067 0.000 1.058 202 S CB 1.949 65.229 63.200 0.132 0.000 1.032 202 S HN 0.456 nan 8.310 nan 0.000 0.510 203 V N 2.706 122.571 119.914 -0.082 0.000 2.376 203 V HA 0.651 4.771 4.120 -0.000 0.000 0.287 203 V C 0.997 177.075 176.094 -0.027 0.000 1.015 203 V CA 0.359 62.618 62.300 -0.068 0.000 0.834 203 V CB 0.288 32.070 31.823 -0.068 0.000 1.001 203 V HN 1.211 nan 8.190 nan 0.000 0.428 204 G N 5.272 114.067 108.800 -0.008 0.000 5.306 204 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.318 204 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.318 204 G C 0.698 175.594 174.900 -0.005 0.000 1.413 204 G CA 1.102 46.204 45.100 0.003 0.000 0.981 204 G HN 1.822 nan 8.290 nan 0.000 0.788 205 S N -1.590 114.104 115.700 -0.009 0.000 3.004 205 S HA 0.590 5.060 4.470 -0.000 0.000 0.244 205 S C -0.223 174.374 174.600 -0.006 0.000 0.870 205 S CA 0.984 59.177 58.200 -0.012 0.000 1.267 205 S CB 0.369 63.561 63.200 -0.013 0.000 1.208 205 S HN 1.377 nan 8.310 nan 0.000 0.624 206 S N 2.058 117.756 115.700 -0.004 0.000 2.659 206 S HA 0.443 4.913 4.470 -0.000 0.000 0.312 206 S C -0.388 174.210 174.600 -0.002 0.000 1.114 206 S CA -0.521 57.679 58.200 -0.001 0.000 1.063 206 S CB 1.537 64.732 63.200 -0.007 0.000 0.996 206 S HN 0.333 nan 8.310 nan 0.000 0.478 207 T N 4.204 118.769 114.554 0.018 0.000 3.121 207 T HA 0.072 4.422 4.350 -0.000 0.000 0.256 207 T C 1.488 176.161 174.700 -0.045 0.000 0.942 207 T CA -0.033 62.059 62.100 -0.014 0.000 1.158 207 T CB -0.833 68.049 68.868 0.022 0.000 0.963 207 T HN 0.628 nan 8.240 nan 0.000 0.660 208 L N 0.644 121.835 121.223 -0.053 0.000 2.567 208 L HA 0.517 4.857 4.340 -0.000 0.000 0.225 208 L C 0.043 176.892 176.870 -0.035 0.000 1.119 208 L CA 0.319 55.137 54.840 -0.037 0.000 0.871 208 L CB 0.047 42.088 42.059 -0.030 0.000 1.036 208 L HN 0.315 nan 8.230 nan 0.000 0.459 209 L N -0.127 121.058 121.223 -0.064 0.000 2.388 209 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 209 L C 0.372 177.196 176.870 -0.076 0.000 0.998 209 L CA -0.960 53.869 54.840 -0.020 0.000 0.817 209 L CB 2.039 44.135 42.059 0.061 0.000 1.338 209 L HN 0.142 nan 8.230 nan 0.000 0.414 210 c N 1.299 119.903 118.600 0.005 0.000 4.268 210 c HA -0.157 4.413 4.570 -0.000 0.000 0.299 210 c C 1.591 175.625 174.090 -0.095 0.000 1.429 210 c CA 0.748 57.061 56.329 -0.027 0.000 2.018 210 c CB -1.764 40.682 42.510 -0.106 0.000 1.277 210 c HN 1.042 nan 8.230 nan 0.000 0.767 211 E N 0.447 120.607 120.200 -0.068 0.000 2.204 211 E HA -0.063 4.286 4.350 -0.000 0.000 0.195 211 E C 1.172 177.750 176.600 -0.036 0.000 0.990 211 E CA 1.719 58.081 56.400 -0.063 0.000 0.821 211 E CB -0.126 29.554 29.700 -0.034 0.000 0.750 211 E HN 0.755 nan 8.360 nan 0.000 0.477 212 D N -0.078 120.311 120.400 -0.019 0.000 2.427 212 D HA 0.282 4.922 4.640 -0.000 0.000 0.224 212 D C 0.131 176.429 176.300 -0.002 0.000 1.157 212 D CA 0.607 54.604 54.000 -0.005 0.000 0.828 212 D CB 0.217 41.020 40.800 0.005 0.000 0.974 212 D HN 0.167 nan 8.370 nan 0.000 0.498 213 G N 0.434 109.222 108.800 -0.019 0.000 2.728 213 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 213 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 213 G C 0.118 175.026 174.900 0.013 0.000 1.337 213 G CA -0.641 44.451 45.100 -0.014 0.000 0.861 213 G HN 0.569 nan 8.290 nan 0.000 0.597 214 c N 0.614 119.223 118.600 0.015 0.000 3.316 214 c HA 0.888 5.458 4.570 -0.000 0.000 0.360 214 c C 0.031 174.166 174.090 0.075 0.000 1.560 214 c CA -1.423 54.954 56.329 0.080 0.000 1.229 214 c CB 0.883 43.496 42.510 0.173 0.000 1.823 214 c HN 1.126 nan 8.230 nan 0.000 0.440 215 L N 1.491 122.798 121.223 0.141 0.000 2.344 215 L HA 0.763 5.103 4.340 -0.000 0.000 0.272 215 L C 0.264 177.226 176.870 0.153 0.000 1.035 215 L CA -0.431 54.479 54.840 0.116 0.000 0.807 215 L CB 1.455 43.577 42.059 0.105 0.000 1.237 215 L HN 1.061 nan 8.230 nan 0.000 0.442 216 A N 3.275 126.150 122.820 0.091 0.000 2.499 216 A HA 0.475 4.795 4.320 -0.000 0.000 0.280 216 A C -1.032 176.596 177.584 0.072 0.000 1.135 216 A CA -0.379 51.702 52.037 0.073 0.000 0.744 216 A CB 1.033 20.002 19.000 -0.051 0.000 1.213 216 A HN 0.693 nan 8.150 nan 0.000 0.434 217 L N 3.906 125.189 121.223 0.100 0.000 2.281 217 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 217 L C -0.774 176.152 176.870 0.092 0.000 1.074 217 L CA -0.517 54.395 54.840 0.120 0.000 0.817 217 L CB 1.134 43.264 42.059 0.118 0.000 1.168 217 L HN 0.434 nan 8.230 nan 0.000 0.434 218 V N 4.555 124.557 119.914 0.146 0.000 2.322 218 V HA 0.155 4.275 4.120 -0.000 0.000 0.258 218 V C -0.192 175.980 176.094 0.129 0.000 1.074 218 V CA -0.360 62.014 62.300 0.124 0.000 0.909 218 V CB 0.805 32.733 31.823 0.176 0.000 1.090 218 V HN 0.610 nan 8.190 nan 0.000 0.486 219 D N 3.607 124.031 120.400 0.041 0.000 2.460 219 D HA 0.184 4.824 4.640 -0.000 0.000 0.232 219 D C 1.446 177.687 176.300 -0.099 0.000 1.079 219 D CA -0.140 53.845 54.000 -0.025 0.000 0.864 219 D CB 1.796 42.602 40.800 0.010 0.000 1.048 219 D HN 0.602 nan 8.370 nan 0.000 0.523 220 T N -0.165 114.226 114.554 -0.271 0.000 3.007 220 T HA -0.013 4.337 4.350 -0.000 0.000 0.270 220 T C 1.644 176.299 174.700 -0.075 0.000 1.107 220 T CA 0.720 62.610 62.100 -0.350 0.000 1.118 220 T CB 0.058 68.318 68.868 -1.014 0.000 0.889 220 T HN 0.300 nan 8.240 nan 0.000 0.506 221 G N 0.473 109.209 108.800 -0.107 0.000 3.042 221 G HA2 0.529 4.489 3.960 -0.000 0.000 0.212 221 G HA3 0.529 4.489 3.960 -0.000 0.000 0.212 221 G C 0.434 175.297 174.900 -0.061 0.000 1.166 221 G CA 0.036 45.082 45.100 -0.089 0.000 0.767 221 G HN 0.817 nan 8.290 nan 0.000 0.546 222 A N 0.004 122.808 122.820 -0.027 0.000 2.305 222 A HA 0.660 4.980 4.320 -0.000 0.000 0.322 222 A C 1.302 178.863 177.584 -0.038 0.000 1.187 222 A CA -0.125 51.902 52.037 -0.017 0.000 0.825 222 A CB 1.243 20.257 19.000 0.024 0.000 1.164 222 A HN 0.072 nan 8.150 nan 0.000 0.498 223 S N 0.593 116.185 115.700 -0.180 0.000 2.387 223 S HA 0.029 4.499 4.470 -0.000 0.000 0.226 223 S C 0.240 174.583 174.600 -0.427 0.000 1.026 223 S CA 1.363 59.313 58.200 -0.417 0.000 0.972 223 S CB -0.357 62.299 63.200 -0.906 0.000 0.814 223 S HN 0.719 nan 8.310 nan 0.000 0.477 224 Y N -0.617 119.755 120.300 0.120 0.000 2.876 224 Y HA 0.609 5.159 4.550 -0.000 0.000 0.318 224 Y C 0.003 175.990 175.900 0.146 0.000 1.275 224 Y CA -1.402 56.789 58.100 0.151 0.000 1.144 224 Y CB 0.545 39.100 38.460 0.159 0.000 1.376 224 Y HN -0.120 nan 8.280 nan 0.000 0.589 225 I N 1.685 122.485 120.570 0.385 0.000 2.336 225 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 225 I C -0.575 175.722 176.117 0.301 0.000 0.991 225 I CA -0.195 61.271 61.300 0.277 0.000 1.227 225 I CB 1.104 39.268 38.000 0.273 0.000 1.366 225 I HN 0.652 nan 8.210 nan 0.000 0.466 226 S N 4.312 120.159 115.700 0.245 0.000 2.570 226 S HA 0.940 5.410 4.470 -0.000 0.000 0.286 226 S C -0.490 174.067 174.600 -0.071 0.000 1.099 226 S CA -0.693 57.581 58.200 0.123 0.000 0.913 226 S CB 2.339 65.612 63.200 0.122 0.000 1.085 226 S HN 0.764 nan 8.310 nan 0.000 0.480 227 G N 0.572 109.115 108.800 -0.427 0.000 2.866 227 G HA2 0.650 4.610 3.960 -0.000 0.000 0.289 227 G HA3 0.650 4.610 3.960 -0.000 0.000 0.289 227 G C -0.431 174.109 174.900 -0.600 0.000 1.396 227 G CA -0.447 44.001 45.100 -1.086 0.000 0.848 227 G HN 1.330 nan 8.290 nan 0.000 0.515 228 S N -1.057 114.291 115.700 -0.587 0.000 2.589 228 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 228 S C 1.421 175.880 174.600 -0.236 0.000 1.342 228 S CA 0.677 58.700 58.200 -0.294 0.000 1.005 228 S CB 1.026 64.097 63.200 -0.215 0.000 0.909 228 S HN 0.545 nan 8.310 nan 0.000 0.555 229 T N 1.992 116.465 114.554 -0.136 0.000 2.759 229 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 229 T C 2.225 176.872 174.700 -0.088 0.000 1.042 229 T CA 1.941 63.985 62.100 -0.092 0.000 1.140 229 T CB -0.803 68.031 68.868 -0.057 0.000 0.864 229 T HN 0.893 nan 8.240 nan 0.000 0.455 230 S N 1.261 116.908 115.700 -0.089 0.000 2.371 230 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 230 S C 2.349 176.896 174.600 -0.088 0.000 1.029 230 S CA 1.159 59.318 58.200 -0.068 0.000 0.978 230 S CB -0.610 62.561 63.200 -0.048 0.000 0.833 230 S HN 0.368 nan 8.310 nan 0.000 0.466 231 S N 2.262 117.877 115.700 -0.141 0.000 2.353 231 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 231 S C 1.864 176.364 174.600 -0.166 0.000 1.035 231 S CA 1.452 59.565 58.200 -0.145 0.000 1.025 231 S CB -0.532 62.466 63.200 -0.337 0.000 0.902 231 S HN 0.401 nan 8.310 nan 0.000 0.440 232 I N 1.930 122.347 120.570 -0.255 0.000 2.286 232 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 232 I C 2.393 178.362 176.117 -0.247 0.000 1.115 232 I CA 1.229 62.377 61.300 -0.253 0.000 1.392 232 I CB -1.497 36.359 38.000 -0.241 0.000 1.065 232 I HN 0.389 nan 8.210 nan 0.000 0.418 233 E N 0.921 121.039 120.200 -0.136 0.000 2.058 233 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 233 E C 2.177 178.722 176.600 -0.091 0.000 0.997 233 E CA 1.396 57.753 56.400 -0.071 0.000 0.801 233 E CB -0.028 29.667 29.700 -0.010 0.000 0.746 233 E HN 0.507 nan 8.360 nan 0.000 0.450 234 K N 0.368 120.724 120.400 -0.073 0.000 2.097 234 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 234 K C 2.243 178.801 176.600 -0.071 0.000 1.050 234 K CA 0.730 56.986 56.287 -0.052 0.000 0.938 234 K CB -0.188 32.297 32.500 -0.026 0.000 0.718 234 K HN 0.040 nan 8.250 nan 0.000 0.442 235 L N 1.079 122.246 121.223 -0.093 0.000 2.017 235 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 235 L C 2.115 178.884 176.870 -0.169 0.000 1.073 235 L CA 1.760 56.537 54.840 -0.106 0.000 0.745 235 L CB -0.335 41.673 42.059 -0.085 0.000 0.894 235 L HN 0.142 nan 8.230 nan 0.000 0.432 236 M N -0.620 118.810 119.600 -0.283 0.000 2.159 236 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 236 M C 2.226 178.440 176.300 -0.143 0.000 1.063 236 M CA 1.566 56.665 55.300 -0.335 0.000 1.110 236 M CB -1.277 30.855 32.600 -0.780 0.000 1.374 236 M HN 0.489 nan 8.290 nan 0.000 0.411 237 E N 0.240 120.382 120.200 -0.096 0.000 2.085 237 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 237 E C 1.895 178.477 176.600 -0.030 0.000 0.994 237 E CA 1.466 57.845 56.400 -0.035 0.000 0.801 237 E CB 0.103 29.788 29.700 -0.024 0.000 0.743 237 E HN 0.447 nan 8.360 nan 0.000 0.453 238 A N 0.265 123.059 122.820 -0.044 0.000 2.014 238 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 238 A C 1.933 179.504 177.584 -0.021 0.000 1.163 238 A CA 0.658 52.677 52.037 -0.031 0.000 0.652 238 A CB -0.173 18.804 19.000 -0.038 0.000 0.808 238 A HN 0.269 nan 8.150 nan 0.000 0.449 239 L N -1.475 119.728 121.223 -0.034 0.000 2.341 239 L HA 0.206 4.546 4.340 -0.000 0.000 0.214 239 L C 1.907 178.790 176.870 0.021 0.000 1.115 239 L CA 1.429 56.268 54.840 -0.001 0.000 0.820 239 L CB -0.438 41.611 42.059 -0.016 0.000 0.944 239 L HN 0.628 nan 8.230 nan 0.000 0.452 240 G N -1.629 107.177 108.800 0.010 0.000 2.175 240 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 240 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 240 G C 0.547 175.471 174.900 0.040 0.000 0.982 240 G CA 0.156 45.271 45.100 0.024 0.000 0.641 240 G HN 0.670 nan 8.290 nan 0.000 0.527 241 A N -0.035 122.810 122.820 0.043 0.000 2.351 241 A HA 0.712 5.032 4.320 -0.000 0.000 0.257 241 A C 0.418 178.090 177.584 0.148 0.000 1.087 241 A CA 0.173 52.261 52.037 0.086 0.000 0.798 241 A CB 0.671 19.720 19.000 0.082 0.000 1.033 241 A HN 0.223 nan 8.150 nan 0.000 0.488 242 K N 0.701 121.195 120.400 0.157 0.000 2.340 242 K HA 0.387 4.707 4.320 -0.000 0.000 0.244 242 K C -0.769 175.869 176.600 0.064 0.000 0.973 242 K CA -0.772 55.593 56.287 0.131 0.000 0.828 242 K CB 1.944 34.473 32.500 0.049 0.000 1.226 242 K HN 0.711 nan 8.250 nan 0.000 0.437 243 K N 2.201 122.512 120.400 -0.148 0.000 2.262 243 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 243 K C 0.782 177.251 176.600 -0.220 0.000 1.066 243 K CA -0.189 55.827 56.287 -0.451 0.000 0.901 243 K CB 1.039 33.052 32.500 -0.813 0.000 1.089 243 K HN 0.551 nan 8.250 nan 0.000 0.476 244 R N 3.819 124.227 120.500 -0.152 0.000 2.104 244 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 244 R C 1.538 177.800 176.300 -0.064 0.000 1.168 244 R CA 1.135 57.194 56.100 -0.070 0.000 0.950 244 R CB -0.329 29.958 30.300 -0.023 0.000 0.778 244 R HN 0.769 nan 8.270 nan 0.000 0.482 245 L N -1.523 119.686 121.223 -0.023 0.000 2.546 245 L HA 0.181 4.521 4.340 -0.000 0.000 0.185 245 L C 1.578 178.471 176.870 0.038 0.000 1.247 245 L CA 0.645 55.497 54.840 0.020 0.000 0.848 245 L CB -0.073 42.026 42.059 0.067 0.000 1.133 245 L HN 0.373 nan 8.230 nan 0.000 0.504 246 F N -0.122 119.786 119.950 -0.070 0.000 2.727 246 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 246 F C -0.250 175.487 175.800 -0.105 0.000 1.107 246 F CA -0.669 57.293 58.000 -0.063 0.000 1.277 246 F CB 0.431 39.435 39.000 0.007 0.000 1.079 246 F HN 0.124 nan 8.300 nan 0.000 0.594 247 D N -1.022 119.402 120.400 0.039 0.000 2.340 247 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 247 D C -1.393 174.793 176.300 -0.189 0.000 1.001 247 D CA -0.149 53.808 54.000 -0.072 0.000 0.888 247 D CB 1.014 41.879 40.800 0.109 0.000 1.310 247 D HN -0.101 nan 8.370 nan 0.000 0.474 248 Y N 0.273 120.465 120.300 -0.180 0.000 2.316 248 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 248 Y C 0.555 176.419 175.900 -0.059 0.000 1.083 248 Y CA -0.451 57.577 58.100 -0.120 0.000 1.206 248 Y CB 0.883 39.254 38.460 -0.148 0.000 1.195 248 Y HN 0.101 nan 8.280 nan 0.000 0.497 249 V N 1.757 121.740 119.914 0.115 0.000 3.126 249 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 249 V C -1.166 174.976 176.094 0.081 0.000 1.138 249 V CA -0.983 61.368 62.300 0.085 0.000 1.034 249 V CB 1.732 33.587 31.823 0.052 0.000 1.075 249 V HN 0.524 nan 8.190 nan 0.000 0.442 250 V N 0.603 120.553 119.914 0.061 0.000 3.087 250 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 250 V C -0.454 175.658 176.094 0.029 0.000 1.187 250 V CA -0.942 61.387 62.300 0.048 0.000 0.999 250 V CB 2.458 34.313 31.823 0.053 0.000 1.049 250 V HN 1.060 nan 8.190 nan 0.000 0.431 251 K N 3.156 123.570 120.400 0.024 0.000 2.447 251 K HA 0.138 4.458 4.320 -0.000 0.000 0.281 251 K C 1.041 177.643 176.600 0.004 0.000 1.031 251 K CA 0.158 56.455 56.287 0.017 0.000 1.019 251 K CB 0.392 32.904 32.500 0.021 0.000 0.918 251 K HN 0.836 nan 8.250 nan 0.000 0.476 252 c N 2.478 121.069 118.600 -0.014 0.000 2.403 252 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 252 c C 2.381 176.456 174.090 -0.025 0.000 1.248 252 c CA 1.201 57.492 56.329 -0.062 0.000 1.762 252 c CB -1.144 41.312 42.510 -0.090 0.000 2.014 252 c HN 0.962 nan 8.230 nan 0.000 0.486 253 N N 1.386 120.104 118.700 0.031 0.000 2.309 253 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 253 N C 1.196 176.743 175.510 0.061 0.000 1.018 253 N CA 1.403 54.498 53.050 0.074 0.000 0.876 253 N CB -0.599 37.926 38.487 0.063 0.000 0.972 253 N HN 0.639 nan 8.380 nan 0.000 0.434 254 E N -0.047 120.174 120.200 0.036 0.000 2.442 254 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 254 E C 1.873 178.487 176.600 0.023 0.000 1.030 254 E CA 0.221 56.640 56.400 0.032 0.000 0.869 254 E CB -0.056 29.660 29.700 0.028 0.000 0.857 254 E HN 0.533 nan 8.360 nan 0.000 0.505 255 G N 2.568 111.371 108.800 0.004 0.000 2.491 255 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 255 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 255 G C -0.831 174.053 174.900 -0.027 0.000 1.180 255 G CA 0.574 45.655 45.100 -0.031 0.000 0.774 255 G HN 0.239 nan 8.290 nan 0.000 0.562 256 P HA -0.024 nan 4.420 nan 0.000 0.226 256 P C 1.808 179.118 177.300 0.017 0.000 1.146 256 P CA 1.823 64.942 63.100 0.033 0.000 0.773 256 P CB -0.104 31.652 31.700 0.093 0.000 0.772 257 T N -4.998 109.568 114.554 0.020 0.000 3.060 257 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 257 T C 0.662 175.380 174.700 0.029 0.000 1.079 257 T CA -0.096 62.018 62.100 0.023 0.000 1.013 257 T CB -0.641 68.243 68.868 0.026 0.000 0.975 257 T HN -0.076 nan 8.240 nan 0.000 0.518 258 L N 3.337 124.579 121.223 0.032 0.000 2.461 258 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 258 L C -1.669 175.257 176.870 0.094 0.000 1.197 258 L CA -1.930 52.956 54.840 0.077 0.000 0.836 258 L CB 0.027 42.158 42.059 0.120 0.000 1.105 258 L HN 0.144 nan 8.230 nan 0.000 0.477 259 P HA 0.087 nan 4.420 nan 0.000 0.274 259 P C -1.078 176.322 177.300 0.167 0.000 1.246 259 P CA -0.543 62.617 63.100 0.100 0.000 0.795 259 P CB 0.711 32.448 31.700 0.062 0.000 1.006 260 D N 0.473 120.944 120.400 0.119 0.000 2.362 260 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 260 D C 0.265 176.625 176.300 0.101 0.000 1.132 260 D CA 0.348 54.438 54.000 0.149 0.000 0.907 260 D CB 0.348 41.200 40.800 0.087 0.000 1.195 260 D HN 0.244 nan 8.370 nan 0.000 0.429 261 I N 0.793 121.426 120.570 0.104 0.000 2.465 261 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 261 I C -0.233 175.829 176.117 -0.092 0.000 1.014 261 I CA -0.504 60.740 61.300 -0.093 0.000 1.093 261 I CB 1.674 39.548 38.000 -0.209 0.000 1.267 261 I HN 0.021 nan 8.210 nan 0.000 0.431 262 S N 5.361 120.923 115.700 -0.229 0.000 2.500 262 S HA 0.646 5.115 4.470 -0.000 0.000 0.301 262 S C -0.859 173.602 174.600 -0.232 0.000 1.092 262 S CA -0.475 57.677 58.200 -0.080 0.000 1.030 262 S CB 1.136 64.339 63.200 0.005 0.000 1.031 262 S HN 0.263 nan 8.310 nan 0.000 0.483 263 F N 2.177 122.241 119.950 0.190 0.000 2.411 263 F HA 0.336 4.863 4.527 -0.000 0.000 0.352 263 F C 0.797 176.743 175.800 0.244 0.000 1.123 263 F CA -0.724 57.334 58.000 0.097 0.000 1.044 263 F CB 0.693 39.670 39.000 -0.037 0.000 1.135 263 F HN 0.583 nan 8.300 nan 0.000 0.461 264 H N 5.185 124.282 119.070 0.046 0.000 3.004 264 H HA 0.448 5.004 4.556 -0.000 0.000 0.267 264 H C -0.705 174.672 175.328 0.081 0.000 1.165 264 H CA -0.543 55.533 56.048 0.046 0.000 1.450 264 H CB 0.481 30.231 29.762 -0.020 0.000 1.488 264 H HN 0.440 nan 8.280 nan 0.000 0.478 265 L N 1.800 123.199 121.223 0.293 0.000 2.381 265 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 265 L C 0.855 177.913 176.870 0.313 0.000 0.988 265 L CA -0.867 54.121 54.840 0.246 0.000 0.824 265 L CB 2.008 44.175 42.059 0.180 0.000 1.263 265 L HN 0.917 nan 8.230 nan 0.000 0.410 266 G N 1.935 110.887 108.800 0.253 0.000 2.395 266 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.300 266 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.300 266 G C 0.806 175.875 174.900 0.281 0.000 0.998 266 G CA 0.605 45.892 45.100 0.312 0.000 1.046 266 G HN 1.474 nan 8.290 nan 0.000 0.513 267 G N -1.035 107.850 108.800 0.140 0.000 2.367 267 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.295 267 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.295 267 G C -0.007 174.837 174.900 -0.093 0.000 1.019 267 G CA 1.114 46.240 45.100 0.043 0.000 1.224 267 G HN 1.233 nan 8.290 nan 0.000 0.510 268 K N -0.535 119.798 120.400 -0.112 0.000 2.610 268 K HA 0.185 4.505 4.320 -0.000 0.000 0.267 268 K C -1.211 175.239 176.600 -0.250 0.000 0.943 268 K CA -0.869 55.239 56.287 -0.298 0.000 0.862 268 K CB 1.386 33.565 32.500 -0.534 0.000 1.376 268 K HN 0.151 nan 8.250 nan 0.000 0.412 269 E N 2.528 122.503 120.200 -0.376 0.000 2.081 269 E HA 0.200 4.550 4.350 -0.000 0.000 0.276 269 E C -1.084 175.299 176.600 -0.361 0.000 0.950 269 E CA -0.375 55.862 56.400 -0.271 0.000 0.776 269 E CB 0.559 30.103 29.700 -0.260 0.000 1.094 269 E HN 0.335 nan 8.360 nan 0.000 0.402 270 Y N 1.340 121.634 120.300 -0.010 0.000 2.477 270 Y HA 0.160 4.710 4.550 -0.000 0.000 0.349 270 Y C 0.706 176.792 175.900 0.310 0.000 0.977 270 Y CA -0.166 57.898 58.100 -0.061 0.000 1.214 270 Y CB 1.057 39.361 38.460 -0.260 0.000 1.124 270 Y HN 0.090 nan 8.280 nan 0.000 0.521 271 T N 5.469 120.256 114.554 0.388 0.000 2.829 271 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 271 T C -0.378 174.520 174.700 0.329 0.000 0.990 271 T CA -0.688 61.606 62.100 0.324 0.000 1.028 271 T CB 0.599 69.558 68.868 0.152 0.000 0.951 271 T HN 0.339 nan 8.240 nan 0.000 0.460 272 L N 3.673 125.091 121.223 0.324 0.000 2.333 272 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 272 L C 1.016 178.046 176.870 0.266 0.000 1.004 272 L CA -0.979 54.027 54.840 0.276 0.000 0.820 272 L CB 1.929 44.237 42.059 0.416 0.000 1.247 272 L HN 0.760 nan 8.230 nan 0.000 0.416 273 T N -1.835 112.797 114.554 0.130 0.000 2.847 273 T HA 0.131 4.481 4.350 -0.000 0.000 0.279 273 T C 1.337 175.963 174.700 -0.123 0.000 0.984 273 T CA -0.067 62.068 62.100 0.058 0.000 0.988 273 T CB 1.498 70.363 68.868 -0.005 0.000 1.040 273 T HN 0.683 nan 8.240 nan 0.000 0.528 274 S N 0.771 116.287 115.700 -0.306 0.000 2.400 274 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 274 S C 2.332 176.563 174.600 -0.616 0.000 1.025 274 S CA 0.831 58.515 58.200 -0.860 0.000 0.993 274 S CB -1.248 61.693 63.200 -0.432 0.000 0.808 274 S HN 1.071 nan 8.310 nan 0.000 0.478 275 A N 1.846 124.504 122.820 -0.270 0.000 2.067 275 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 275 A C 1.850 179.350 177.584 -0.141 0.000 1.158 275 A CA 1.457 53.408 52.037 -0.143 0.000 0.661 275 A CB -0.520 18.454 19.000 -0.044 0.000 0.801 275 A HN 0.533 nan 8.150 nan 0.000 0.452 276 D N -1.684 118.627 120.400 -0.148 0.000 2.289 276 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 276 D C 1.153 177.450 176.300 -0.004 0.000 0.966 276 D CA 1.368 55.338 54.000 -0.051 0.000 0.868 276 D CB -0.074 40.734 40.800 0.013 0.000 0.943 276 D HN 0.834 nan 8.370 nan 0.000 0.514 277 Y N -1.518 118.750 120.300 -0.055 0.000 2.527 277 Y HA 0.443 4.993 4.550 -0.000 0.000 0.247 277 Y C 0.027 175.808 175.900 -0.198 0.000 1.138 277 Y CA -0.594 57.446 58.100 -0.100 0.000 1.228 277 Y CB 0.104 38.574 38.460 0.017 0.000 1.252 277 Y HN -0.367 nan 8.280 nan 0.000 0.531 278 V N 2.333 122.055 119.914 -0.320 0.000 2.435 278 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 278 V C -0.677 175.319 176.094 -0.163 0.000 1.030 278 V CA -0.673 61.500 62.300 -0.211 0.000 0.881 278 V CB 1.151 32.831 31.823 -0.238 0.000 0.983 278 V HN 0.220 nan 8.190 nan 0.000 0.445 279 F N 3.838 123.801 119.950 0.022 0.000 2.515 279 F HA 0.237 4.764 4.527 -0.000 0.000 0.353 279 F C 1.232 176.986 175.800 -0.077 0.000 1.213 279 F CA -0.424 57.582 58.000 0.009 0.000 1.194 279 F CB 0.621 39.657 39.000 0.061 0.000 1.488 279 F HN 0.478 nan 8.300 nan 0.000 0.619 280 Q N 3.390 123.197 119.800 0.011 0.000 3.151 280 Q HA -0.033 4.307 4.340 -0.000 0.000 0.277 280 Q C 1.091 176.989 176.000 -0.170 0.000 1.343 280 Q CA 0.172 55.810 55.803 -0.275 0.000 0.925 280 Q CB -0.096 28.266 28.738 -0.626 0.000 1.771 280 Q HN 0.645 nan 8.270 nan 0.000 0.514 281 E N 0.327 120.497 120.200 -0.050 0.000 2.396 281 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 281 E C 0.665 177.253 176.600 -0.019 0.000 1.023 281 E CA 0.648 57.038 56.400 -0.017 0.000 0.857 281 E CB 0.278 29.972 29.700 -0.010 0.000 0.775 281 E HN 0.556 nan 8.360 nan 0.000 0.525 282 S N -1.897 113.743 115.700 -0.100 0.000 2.694 282 S HA 0.373 4.842 4.470 -0.000 0.000 0.273 282 S C -0.636 173.840 174.600 -0.207 0.000 1.180 282 S CA -0.822 57.370 58.200 -0.013 0.000 0.864 282 S CB 0.368 63.580 63.200 0.021 0.000 1.198 282 S HN 0.038 nan 8.310 nan 0.000 0.499 283 Y N 0.152 120.465 120.300 0.022 0.000 2.825 283 Y HA 0.497 5.047 4.550 -0.000 0.000 0.259 283 Y C 0.931 176.841 175.900 0.016 0.000 1.113 283 Y CA -0.174 57.936 58.100 0.017 0.000 1.241 283 Y CB 0.973 39.440 38.460 0.012 0.000 1.331 283 Y HN 0.737 nan 8.280 nan 0.000 0.570 284 S N 0.471 116.240 115.700 0.115 0.000 2.576 284 S HA 0.077 4.547 4.470 -0.000 0.000 0.276 284 S C 1.405 176.037 174.600 0.053 0.000 1.339 284 S CA 0.342 58.588 58.200 0.077 0.000 1.039 284 S CB 0.763 63.996 63.200 0.056 0.000 0.902 284 S HN 0.419 nan 8.310 nan 0.000 0.516 285 S N 3.243 118.971 115.700 0.047 0.000 2.607 285 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 285 S C 0.872 175.488 174.600 0.028 0.000 0.969 285 S CA -0.048 58.174 58.200 0.036 0.000 0.927 285 S CB -0.116 63.104 63.200 0.033 0.000 0.772 285 S HN 0.721 nan 8.310 nan 0.000 0.533 286 K N 1.002 121.418 120.400 0.028 0.000 2.358 286 K HA 0.358 4.678 4.320 -0.000 0.000 0.197 286 K C 0.020 176.632 176.600 0.020 0.000 1.025 286 K CA 0.191 56.491 56.287 0.022 0.000 1.104 286 K CB 0.342 32.855 32.500 0.022 0.000 0.855 286 K HN 0.395 nan 8.250 nan 0.000 0.531 287 K N 0.798 121.209 120.400 0.019 0.000 2.385 287 K HA 0.407 4.727 4.320 -0.000 0.000 0.248 287 K C -0.887 175.719 176.600 0.010 0.000 0.955 287 K CA -1.009 55.287 56.287 0.014 0.000 0.816 287 K CB 1.795 34.302 32.500 0.012 0.000 1.250 287 K HN -0.230 nan 8.250 nan 0.000 0.434 288 L N 1.323 122.553 121.223 0.013 0.000 2.343 288 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 288 L C -0.274 176.606 176.870 0.016 0.000 1.056 288 L CA -0.620 54.230 54.840 0.017 0.000 0.804 288 L CB 1.142 43.215 42.059 0.024 0.000 1.203 288 L HN 0.732 nan 8.230 nan 0.000 0.440 289 c N 1.036 119.647 118.600 0.019 0.000 2.507 289 c HA 0.602 5.172 4.570 -0.000 0.000 0.319 289 c C 0.714 174.853 174.090 0.081 0.000 1.208 289 c CA -0.490 55.858 56.329 0.031 0.000 1.619 289 c CB 1.917 44.411 42.510 -0.026 0.000 2.230 289 c HN 0.838 nan 8.230 nan 0.000 0.492 290 T N 3.709 118.351 114.554 0.147 0.000 2.904 290 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 290 T C -0.278 174.562 174.700 0.232 0.000 1.018 290 T CA -0.089 62.138 62.100 0.211 0.000 1.075 290 T CB 0.351 69.398 68.868 0.299 0.000 0.986 290 T HN 0.375 nan 8.240 nan 0.000 0.523 291 L N 1.626 122.948 121.223 0.165 0.000 2.331 291 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 291 L C 0.786 177.706 176.870 0.083 0.000 1.022 291 L CA -1.100 53.799 54.840 0.099 0.000 0.812 291 L CB 1.444 43.560 42.059 0.095 0.000 1.257 291 L HN 0.710 nan 8.230 nan 0.000 0.435 292 A N 4.618 127.408 122.820 -0.049 0.000 2.648 292 A HA 0.482 4.802 4.320 -0.000 0.000 0.269 292 A C 0.137 177.904 177.584 0.305 0.000 1.392 292 A CA 0.090 52.192 52.037 0.109 0.000 1.019 292 A CB -0.790 18.075 19.000 -0.226 0.000 1.009 292 A HN 0.560 nan 8.150 nan 0.000 0.565 293 I N -0.134 120.566 120.570 0.218 0.000 2.569 293 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 293 I C -0.984 175.211 176.117 0.130 0.000 1.088 293 I CA -0.661 60.767 61.300 0.213 0.000 1.047 293 I CB 2.042 40.076 38.000 0.057 0.000 1.237 293 I HN 0.288 nan 8.210 nan 0.000 0.421 294 H N 3.046 122.104 119.070 -0.020 0.000 2.928 294 H HA 0.705 5.261 4.556 -0.000 0.000 0.371 294 H C -0.396 174.922 175.328 -0.016 0.000 1.186 294 H CA -0.720 55.314 56.048 -0.022 0.000 1.134 294 H CB 1.852 31.594 29.762 -0.033 0.000 1.824 294 H HN 0.664 nan 8.280 nan 0.000 0.554 295 A N 1.607 124.471 122.820 0.073 0.000 2.388 295 A HA 0.534 4.854 4.320 -0.000 0.000 0.257 295 A C -0.271 177.331 177.584 0.028 0.000 1.095 295 A CA -0.209 51.818 52.037 -0.017 0.000 0.791 295 A CB -0.126 18.851 19.000 -0.038 0.000 1.029 295 A HN 0.690 nan 8.150 nan 0.000 0.489 296 M N 2.728 122.317 119.600 -0.017 0.000 2.213 296 M HA 0.260 4.740 4.480 -0.000 0.000 0.243 296 M C -1.970 174.318 176.300 -0.019 0.000 0.979 296 M CA -0.168 55.147 55.300 0.025 0.000 1.037 296 M CB 1.527 34.168 32.600 0.069 0.000 2.200 296 M HN 0.540 nan 8.290 nan 0.000 0.465 297 D N 5.776 126.171 120.400 -0.008 0.000 2.470 297 D HA 0.297 4.936 4.640 -0.000 0.000 0.226 297 D C -0.151 176.154 176.300 0.010 0.000 1.196 297 D CA 0.326 54.316 54.000 -0.017 0.000 0.979 297 D CB 0.310 41.102 40.800 -0.014 0.000 1.059 297 D HN 0.634 nan 8.370 nan 0.000 0.515 298 I N 4.480 125.056 120.570 0.010 0.000 2.471 298 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 298 I C -1.638 174.496 176.117 0.029 0.000 1.079 298 I CA -1.438 59.880 61.300 0.031 0.000 1.398 298 I CB 0.758 38.781 38.000 0.039 0.000 1.403 298 I HN 0.022 nan 8.210 nan 0.000 0.530 299 P HA 0.279 nan 4.420 nan 0.000 0.274 299 P C -2.673 174.647 177.300 0.034 0.000 1.237 299 P CA -1.588 61.531 63.100 0.033 0.000 0.793 299 P CB 0.125 31.847 31.700 0.038 0.000 0.977 300 P HA 0.127 nan 4.420 nan 0.000 0.272 300 P C -1.293 176.024 177.300 0.029 0.000 1.240 300 P CA -0.855 62.260 63.100 0.026 0.000 0.791 300 P CB -0.662 31.049 31.700 0.019 0.000 0.978 301 P HA -0.060 nan 4.420 nan 0.000 0.231 301 P C 0.921 178.234 177.300 0.023 0.000 1.168 301 P CA 1.206 64.317 63.100 0.019 0.000 0.779 301 P CB -0.157 31.550 31.700 0.011 0.000 0.844 302 T N -0.353 114.220 114.554 0.032 0.000 2.674 302 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 302 T C 1.331 176.057 174.700 0.044 0.000 1.039 302 T CA 1.609 63.733 62.100 0.040 0.000 1.150 302 T CB -0.750 68.150 68.868 0.055 0.000 0.864 302 T HN 0.246 nan 8.240 nan 0.000 0.427 303 G N 1.828 110.653 108.800 0.042 0.000 2.531 303 G HA2 0.533 4.493 3.960 -0.000 0.000 0.313 303 G HA3 0.533 4.493 3.960 -0.000 0.000 0.313 303 G C -2.761 172.157 174.900 0.029 0.000 1.238 303 G CA -1.507 43.616 45.100 0.038 0.000 0.994 303 G HN 0.080 nan 8.290 nan 0.000 0.493 304 P HA 0.234 nan 4.420 nan 0.000 0.271 304 P C -0.364 176.960 177.300 0.040 0.000 1.216 304 P CA 0.315 63.424 63.100 0.015 0.000 0.771 304 P CB 1.012 32.713 31.700 0.001 0.000 0.864 305 T N -0.385 114.192 114.554 0.038 0.000 2.830 305 T HA 0.398 4.748 4.350 -0.000 0.000 0.322 305 T C -1.084 173.681 174.700 0.107 0.000 1.501 305 T CA -0.821 61.347 62.100 0.113 0.000 1.036 305 T CB 0.275 69.216 68.868 0.121 0.000 1.379 305 T HN 0.196 nan 8.240 nan 0.000 0.493 306 W N 0.971 122.281 121.300 0.017 0.000 2.129 306 W HA 0.675 5.335 4.660 -0.000 0.000 0.349 306 W C 0.453 176.972 176.519 -0.000 0.000 1.279 306 W CA -0.048 57.308 57.345 0.017 0.000 1.306 306 W CB 0.737 30.208 29.460 0.018 0.000 1.140 306 W HN 1.058 nan 8.180 nan 0.000 0.613 307 A N 2.391 125.359 122.820 0.246 0.000 2.359 307 A HA 0.718 5.038 4.320 -0.000 0.000 0.303 307 A C -1.519 176.110 177.584 0.074 0.000 1.066 307 A CA -0.791 51.323 52.037 0.128 0.000 0.730 307 A CB 0.694 19.756 19.000 0.105 0.000 1.211 307 A HN 0.617 nan 8.150 nan 0.000 0.439 308 L N 3.954 125.152 121.223 -0.042 0.000 2.321 308 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 308 L C 1.003 177.863 176.870 -0.016 0.000 1.050 308 L CA -0.354 54.383 54.840 -0.171 0.000 0.893 308 L CB 0.862 42.581 42.059 -0.566 0.000 1.272 308 L HN 0.909 nan 8.230 nan 0.000 0.435 309 G N 0.841 109.678 108.800 0.062 0.000 2.695 309 G HA2 0.415 4.375 3.960 -0.000 0.000 0.213 309 G HA3 0.415 4.375 3.960 -0.000 0.000 0.213 309 G C 1.082 176.054 174.900 0.119 0.000 1.406 309 G CA 0.299 45.445 45.100 0.077 0.000 1.049 309 G HN 0.542 nan 8.290 nan 0.000 0.573 310 A N -1.085 121.823 122.820 0.147 0.000 1.927 310 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 310 A C 2.436 180.124 177.584 0.174 0.000 1.185 310 A CA 2.949 55.116 52.037 0.216 0.000 0.639 310 A CB -1.343 17.769 19.000 0.187 0.000 0.820 310 A HN 0.546 nan 8.150 nan 0.000 0.451 311 T N -1.312 113.354 114.554 0.187 0.000 2.720 311 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 311 T C 1.604 176.388 174.700 0.141 0.000 1.037 311 T CA 1.682 63.891 62.100 0.182 0.000 1.144 311 T CB -0.354 68.658 68.868 0.240 0.000 0.864 311 T HN 0.495 nan 8.240 nan 0.000 0.444 312 F N 1.057 121.000 119.950 -0.013 0.000 2.187 312 F HA 0.182 4.709 4.527 -0.000 0.000 0.295 312 F C 1.955 177.728 175.800 -0.044 0.000 1.091 312 F CA 0.595 58.551 58.000 -0.072 0.000 1.308 312 F CB -0.232 38.635 39.000 -0.221 0.000 1.030 312 F HN 0.051 nan 8.300 nan 0.000 0.487 313 I N -0.201 120.419 120.570 0.084 0.000 2.361 313 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 313 I C 2.462 178.519 176.117 -0.100 0.000 1.133 313 I CA 1.071 62.346 61.300 -0.042 0.000 1.413 313 I CB -0.484 37.377 38.000 -0.232 0.000 1.073 313 I HN 0.056 nan 8.210 nan 0.000 0.424 314 R N 1.140 121.600 120.500 -0.067 0.000 2.105 314 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 314 R C 2.257 178.475 176.300 -0.136 0.000 1.135 314 R CA 1.589 57.649 56.100 -0.067 0.000 0.967 314 R CB -0.040 30.262 30.300 0.003 0.000 0.861 314 R HN 0.059 nan 8.270 nan 0.000 0.442 315 K N -0.718 119.506 120.400 -0.293 0.000 2.044 315 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 315 K C -0.437 175.678 176.600 -0.808 0.000 1.049 315 K CA 1.100 57.022 56.287 -0.608 0.000 0.945 315 K CB 0.273 32.252 32.500 -0.869 0.000 0.724 315 K HN -0.003 nan 8.250 nan 0.000 0.440 316 F N 0.783 120.574 119.950 -0.266 0.000 2.403 316 F HA 0.235 4.762 4.527 -0.000 0.000 0.355 316 F C -0.484 175.374 175.800 0.096 0.000 1.119 316 F CA -1.451 56.476 58.000 -0.122 0.000 1.007 316 F CB 0.739 39.509 39.000 -0.384 0.000 1.194 316 F HN -0.117 nan 8.300 nan 0.000 0.443 317 Y N 2.886 123.331 120.300 0.242 0.000 2.811 317 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 317 Y C 0.178 176.253 175.900 0.293 0.000 1.247 317 Y CA 0.406 58.662 58.100 0.260 0.000 1.526 317 Y CB 0.411 39.028 38.460 0.261 0.000 1.284 317 Y HN 0.554 nan 8.280 nan 0.000 0.586 318 T N 7.170 121.721 114.554 -0.004 0.000 2.824 318 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 318 T C -1.164 173.322 174.700 -0.356 0.000 0.993 318 T CA -0.885 61.139 62.100 -0.127 0.000 0.967 318 T CB 1.178 69.910 68.868 -0.225 0.000 0.960 318 T HN 0.647 nan 8.240 nan 0.000 0.441 319 E N 2.746 122.589 120.200 -0.595 0.000 2.165 319 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 319 E C -1.367 174.679 176.600 -0.923 0.000 0.889 319 E CA -0.731 55.286 56.400 -0.637 0.000 0.756 319 E CB 0.728 29.951 29.700 -0.795 0.000 1.131 319 E HN 0.422 nan 8.360 nan 0.000 0.411 320 F N 3.134 122.541 119.950 -0.905 0.000 2.391 320 F HA 0.205 4.732 4.527 -0.000 0.000 0.359 320 F C 0.380 175.690 175.800 -0.818 0.000 1.122 320 F CA -0.747 56.511 58.000 -1.235 0.000 1.120 320 F CB 1.029 38.625 39.000 -2.340 0.000 1.142 320 F HN 0.359 nan 8.300 nan 0.000 0.483 321 D N 3.683 123.990 120.400 -0.154 0.000 2.473 321 D HA 0.191 4.831 4.640 -0.000 0.000 0.226 321 D C 1.196 177.654 176.300 0.263 0.000 1.089 321 D CA -0.235 53.774 54.000 0.014 0.000 0.883 321 D CB 0.589 41.343 40.800 -0.076 0.000 1.029 321 D HN 0.308 nan 8.370 nan 0.000 0.517 322 R N 2.576 123.274 120.500 0.330 0.000 2.092 322 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 322 R C 1.768 178.193 176.300 0.207 0.000 1.119 322 R CA 0.701 57.010 56.100 0.348 0.000 0.970 322 R CB -0.267 30.294 30.300 0.435 0.000 0.864 322 R HN 0.353 nan 8.270 nan 0.000 0.440 323 R N 1.340 121.928 120.500 0.148 0.000 2.083 323 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 323 R C 0.915 177.240 176.300 0.041 0.000 1.137 323 R CA 2.181 58.328 56.100 0.078 0.000 0.951 323 R CB -0.454 29.870 30.300 0.040 0.000 0.851 323 R HN 0.317 nan 8.270 nan 0.000 0.434 324 N N -0.357 118.353 118.700 0.017 0.000 2.236 324 N HA 0.156 4.896 4.740 -0.000 0.000 0.196 324 N C -0.868 174.648 175.510 0.010 0.000 1.114 324 N CA 0.175 53.212 53.050 -0.022 0.000 0.859 324 N CB 0.245 38.666 38.487 -0.110 0.000 0.982 324 N HN 0.287 nan 8.380 nan 0.000 0.493 325 N N 1.552 120.299 118.700 0.079 0.000 2.696 325 N HA -0.213 4.527 4.740 -0.000 0.000 0.256 325 N C -1.063 174.502 175.510 0.091 0.000 1.031 325 N CA 0.360 53.461 53.050 0.086 0.000 0.730 325 N CB -0.544 37.943 38.487 -0.000 0.000 0.894 325 N HN 0.467 nan 8.380 nan 0.000 0.544 326 R N -0.256 120.339 120.500 0.158 0.000 2.739 326 R HA 0.708 5.048 4.340 -0.000 0.000 0.271 326 R C -1.556 174.814 176.300 0.116 0.000 1.010 326 R CA -0.837 55.322 56.100 0.099 0.000 0.897 326 R CB 1.381 31.669 30.300 -0.020 0.000 1.236 326 R HN 0.048 nan 8.270 nan 0.000 0.466 327 I N 0.995 121.541 120.570 -0.040 0.000 2.465 327 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 327 I C 0.062 175.827 176.117 -0.588 0.000 1.014 327 I CA -0.960 60.087 61.300 -0.421 0.000 1.093 327 I CB 2.335 39.981 38.000 -0.590 0.000 1.267 327 I HN 0.872 nan 8.210 nan 0.000 0.431 328 G N 5.228 113.553 108.800 -0.792 0.000 2.417 328 G HA2 0.757 4.717 3.960 -0.000 0.000 0.334 328 G HA3 0.757 4.717 3.960 -0.000 0.000 0.334 328 G C -1.299 173.105 174.900 -0.826 0.000 1.150 328 G CA -0.321 44.163 45.100 -1.027 0.000 0.923 328 G HN 0.410 nan 8.290 nan 0.000 0.485 329 F N 0.146 120.050 119.950 -0.077 0.000 2.565 329 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 329 F C 0.299 176.192 175.800 0.156 0.000 1.091 329 F CA -0.757 57.287 58.000 0.073 0.000 0.915 329 F CB 2.968 41.856 39.000 -0.187 0.000 1.208 329 F HN 0.719 nan 8.300 nan 0.000 0.453 330 A N 3.013 126.036 122.820 0.338 0.000 2.547 330 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 330 A C -1.674 176.105 177.584 0.326 0.000 1.056 330 A CA -0.705 51.369 52.037 0.062 0.000 0.688 330 A CB 1.711 20.282 19.000 -0.715 0.000 1.282 330 A HN 0.725 nan 8.150 nan 0.000 0.400 331 L N 2.446 123.861 121.223 0.319 0.000 2.584 331 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 331 L C 0.747 177.705 176.870 0.146 0.000 1.195 331 L CA 0.732 55.700 54.840 0.213 0.000 0.920 331 L CB 0.009 42.139 42.059 0.119 0.000 1.173 331 L HN 0.976 nan 8.230 nan 0.000 0.489 332 A N 7.609 130.499 122.820 0.117 0.000 2.371 332 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 332 A C 0.330 178.011 177.584 0.161 0.000 1.089 332 A CA -0.367 51.817 52.037 0.246 0.000 0.794 332 A CB 0.495 19.681 19.000 0.311 0.000 1.029 332 A HN 0.926 nan 8.150 nan 0.000 0.488 333 R N 0.000 120.613 120.500 0.189 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.168 56.100 0.114 0.000 0.921 333 R CB 0.000 30.308 30.300 0.012 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535