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 3glc_1_C DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.905 174.900 0.009 0.000 0.946 10 G CA 0.000 45.112 45.100 0.021 0.000 0.502 11 K N 0.512 120.931 120.400 0.033 0.000 2.207 11 K HA 0.526 4.846 4.320 0.001 0.000 0.255 11 K C -1.638 174.956 176.600 -0.010 0.000 0.941 11 K CA -0.883 55.386 56.287 -0.031 0.000 0.825 11 K CB 2.339 34.828 32.500 -0.018 0.000 1.119 11 K HN 0.064 nan 8.250 nan 0.000 0.430 12 D N 2.165 122.481 120.400 -0.139 0.000 2.446 12 D HA 0.218 4.859 4.640 0.001 0.000 0.251 12 D C -0.428 175.796 176.300 -0.126 0.000 1.137 12 D CA -0.452 53.516 54.000 -0.053 0.000 0.890 12 D CB 0.332 41.115 40.800 -0.029 0.000 1.071 12 D HN 0.346 nan 8.370 nan 0.000 0.528 13 F N 2.213 122.164 119.950 0.002 0.000 2.789 13 F HA 0.189 4.717 4.527 0.001 0.000 0.300 13 F C 1.148 176.950 175.800 0.004 0.000 1.132 13 F CA -0.220 57.781 58.000 0.002 0.000 1.404 13 F CB 0.094 39.095 39.000 0.002 0.000 1.114 13 F HN 0.225 nan 8.300 nan 0.000 0.584 14 R N 0.107 120.697 120.500 0.151 0.000 3.264 14 R HA -0.197 4.143 4.340 0.001 0.000 0.251 14 R C 1.074 177.428 176.300 0.090 0.000 0.971 14 R CA 0.774 56.928 56.100 0.089 0.000 0.658 14 R CB -2.817 27.514 30.300 0.052 0.000 1.095 14 R HN 0.443 nan 8.270 nan 0.000 0.443 15 T N -2.423 112.190 114.554 0.098 0.000 3.098 15 T HA -0.114 4.236 4.350 0.001 0.000 0.266 15 T C 1.238 175.962 174.700 0.041 0.000 1.145 15 T CA 1.209 63.349 62.100 0.066 0.000 1.092 15 T CB -0.060 68.833 68.868 0.042 0.000 0.908 15 T HN 0.492 nan 8.240 nan 0.000 0.526 16 D N 0.083 120.507 120.400 0.040 0.000 2.349 16 D HA 0.008 4.649 4.640 0.001 0.000 0.215 16 D C 0.853 177.169 176.300 0.027 0.000 1.016 16 D CA 0.100 54.117 54.000 0.028 0.000 0.870 16 D CB -0.164 40.651 40.800 0.026 0.000 0.917 16 D HN 0.554 nan 8.370 nan 0.000 0.524 17 Q N 1.092 120.911 119.800 0.033 0.000 2.394 17 Q HA 0.376 4.717 4.340 0.001 0.000 0.261 17 Q C -2.712 173.308 176.000 0.033 0.000 1.023 17 Q CA -1.851 53.970 55.803 0.029 0.000 0.720 17 Q CB 1.941 30.696 28.738 0.028 0.000 1.241 17 Q HN -0.082 nan 8.270 nan 0.000 0.483 18 P HA 0.029 nan 4.420 nan 0.000 0.275 18 P C -1.001 176.317 177.300 0.030 0.000 1.228 18 P CA -0.389 62.729 63.100 0.029 0.000 0.786 18 P CB 0.690 32.403 31.700 0.023 0.000 0.927 19 Q N 1.925 121.745 119.800 0.033 0.000 2.349 19 Q HA 0.044 4.385 4.340 0.001 0.000 0.287 19 Q C -0.463 175.555 176.000 0.030 0.000 1.044 19 Q CA 0.521 56.344 55.803 0.033 0.000 0.918 19 Q CB 0.351 29.111 28.738 0.036 0.000 1.242 19 Q HN 0.285 nan 8.270 nan 0.000 0.405 20 K N 3.519 123.938 120.400 0.032 0.000 2.507 20 K HA 0.287 4.607 4.320 0.001 0.000 0.251 20 K C -1.224 175.399 176.600 0.037 0.000 0.943 20 K CA -0.845 55.461 56.287 0.031 0.000 0.794 20 K CB 1.032 33.549 32.500 0.028 0.000 1.188 20 K HN 0.664 nan 8.250 nan 0.000 0.428 21 N N 3.088 121.812 118.700 0.039 0.000 2.458 21 N HA 0.090 4.830 4.740 0.001 0.000 0.258 21 N C -0.317 175.224 175.510 0.051 0.000 1.219 21 N CA 0.287 53.365 53.050 0.048 0.000 0.902 21 N CB 0.434 38.949 38.487 0.047 0.000 1.076 21 N HN 0.458 nan 8.380 nan 0.000 0.455 22 I N 3.301 123.910 120.570 0.064 0.000 2.312 22 I HA 0.205 4.376 4.170 0.001 0.000 0.291 22 I C -1.644 174.523 176.117 0.083 0.000 1.031 22 I CA -1.714 59.626 61.300 0.067 0.000 1.293 22 I CB 0.702 38.745 38.000 0.072 0.000 1.403 22 I HN 0.295 nan 8.210 nan 0.000 0.484 23 P HA 0.095 nan 4.420 nan 0.000 0.271 23 P C -0.901 176.471 177.300 0.119 0.000 1.218 23 P CA -0.194 62.954 63.100 0.080 0.000 0.780 23 P CB 0.382 32.104 31.700 0.038 0.000 0.901 24 F N 2.113 122.046 119.950 -0.028 0.000 2.385 24 F HA 0.263 4.790 4.527 0.001 0.000 0.360 24 F C 1.337 177.107 175.800 -0.050 0.000 1.122 24 F CA -0.211 57.761 58.000 -0.047 0.000 1.090 24 F CB 1.013 39.974 39.000 -0.064 0.000 1.150 24 F HN 0.358 nan 8.300 nan 0.000 0.472 25 T N 3.006 117.286 114.554 -0.458 0.000 3.037 25 T HA 0.117 4.467 4.350 0.001 0.000 0.251 25 T C 0.662 175.142 174.700 -0.367 0.000 1.079 25 T CA -0.178 61.740 62.100 -0.303 0.000 1.067 25 T CB -0.231 68.506 68.868 -0.217 0.000 0.948 25 T HN 0.374 nan 8.240 nan 0.000 0.496 26 L N 3.135 123.973 121.223 -0.642 0.000 2.640 26 L HA 0.167 4.508 4.340 0.001 0.000 0.280 26 L C 0.559 177.261 176.870 -0.281 0.000 1.229 26 L CA -0.091 54.462 54.840 -0.478 0.000 0.919 26 L CB -0.134 41.596 42.059 -0.548 0.000 1.168 26 L HN 0.227 nan 8.230 nan 0.000 0.496 27 K N 4.991 125.236 120.400 -0.258 0.000 2.466 27 K HA 0.144 4.465 4.320 0.001 0.000 0.278 27 K C 1.077 177.595 176.600 -0.136 0.000 1.048 27 K CA 0.898 57.078 56.287 -0.178 0.000 1.088 27 K CB -0.260 32.131 32.500 -0.182 0.000 0.884 27 K HN 1.016 nan 8.250 nan 0.000 0.478 28 G N 3.118 111.869 108.800 -0.082 0.000 2.155 28 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 28 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 28 G C 0.349 175.241 174.900 -0.013 0.000 0.983 28 G CA 0.291 45.361 45.100 -0.049 0.000 0.676 28 G HN 0.686 nan 8.290 nan 0.000 0.528 29 C N 0.579 119.896 119.300 0.030 0.000 2.742 29 C HA 0.617 5.077 4.460 0.001 0.000 0.283 29 C C 2.225 177.342 174.990 0.211 0.000 1.451 29 C CA 0.060 59.147 59.018 0.115 0.000 1.785 29 C CB -0.292 27.565 27.740 0.195 0.000 2.664 29 C HN 0.729 nan 8.230 nan 0.000 0.544 30 G N 0.365 109.251 108.800 0.143 0.000 2.880 30 G HA2 0.322 4.282 3.960 0.001 0.000 0.209 30 G HA3 0.322 4.282 3.960 0.001 0.000 0.209 30 G C 0.920 175.860 174.900 0.066 0.000 1.157 30 G CA 0.875 46.071 45.100 0.159 0.000 0.779 30 G HN 0.610 nan 8.290 nan 0.000 0.539 31 A N 0.510 123.348 122.820 0.029 0.000 2.911 31 A HA 0.704 5.025 4.320 0.001 0.000 0.304 31 A C -0.060 177.512 177.584 -0.019 0.000 1.144 31 A CA -0.406 51.633 52.037 0.002 0.000 0.988 31 A CB -0.085 18.917 19.000 0.004 0.000 1.141 31 A HN 0.202 nan 8.150 nan 0.000 0.552 32 L N -0.334 120.857 121.223 -0.052 0.000 2.330 32 L HA 0.418 4.759 4.340 0.001 0.000 0.271 32 L C 0.077 176.894 176.870 -0.089 0.000 1.013 32 L CA -1.081 53.716 54.840 -0.072 0.000 0.816 32 L CB 1.500 43.504 42.059 -0.091 0.000 1.287 32 L HN 0.357 nan 8.230 nan 0.000 0.435 33 D N 0.198 120.571 120.400 -0.044 0.000 2.390 33 D HA -0.130 4.510 4.640 0.001 0.000 0.236 33 D C 0.685 176.980 176.300 -0.009 0.000 1.189 33 D CA 0.370 54.369 54.000 -0.001 0.000 0.887 33 D CB 0.775 41.593 40.800 0.030 0.000 1.198 33 D HN 0.422 nan 8.370 nan 0.000 0.444 34 W N 2.560 123.789 121.300 -0.118 0.000 2.302 34 W HA -0.214 4.446 4.660 0.000 0.000 0.320 34 W C 2.197 178.641 176.519 -0.125 0.000 1.241 34 W CA 2.168 59.432 57.345 -0.135 0.000 1.264 34 W CB -0.613 28.794 29.460 -0.088 0.000 1.154 34 W HN 0.585 nan 8.180 nan 0.000 0.483 35 G N -0.050 108.950 108.800 0.335 0.000 2.440 35 G HA2 -0.359 3.602 3.960 0.001 0.000 0.218 35 G HA3 -0.359 3.602 3.960 0.001 0.000 0.218 35 G C 1.460 176.351 174.900 -0.015 0.000 1.154 35 G CA 1.207 46.444 45.100 0.228 0.000 0.767 35 G HN 0.389 nan 8.290 nan 0.000 0.552 36 M N -0.170 119.401 119.600 -0.048 0.000 2.175 36 M HA -0.031 4.449 4.480 0.001 0.000 0.264 36 M C 2.719 178.921 176.300 -0.162 0.000 1.063 36 M CA 1.312 56.566 55.300 -0.078 0.000 1.119 36 M CB -0.039 32.529 32.600 -0.055 0.000 1.377 36 M HN 0.262 nan 8.290 nan 0.000 0.415 37 Q N -1.290 118.305 119.800 -0.342 0.000 2.172 37 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 37 Q C 2.141 177.851 176.000 -0.484 0.000 0.964 37 Q CA 1.677 57.123 55.803 -0.596 0.000 0.855 37 Q CB -0.115 27.918 28.738 -1.175 0.000 0.918 37 Q HN 0.529 nan 8.270 nan 0.000 0.444 38 S N 0.539 115.890 115.700 -0.583 0.000 2.368 38 S HA -0.124 4.347 4.470 0.001 0.000 0.224 38 S C 1.857 176.351 174.600 -0.177 0.000 1.029 38 S CA 0.913 58.803 58.200 -0.517 0.000 0.988 38 S CB 0.045 62.804 63.200 -0.735 0.000 0.838 38 S HN 0.265 nan 8.310 nan 0.000 0.462 39 R N 0.190 120.627 120.500 -0.105 0.000 2.096 39 R HA 0.041 4.382 4.340 0.001 0.000 0.235 39 R C 2.271 178.582 176.300 0.019 0.000 1.127 39 R CA 1.451 57.535 56.100 -0.027 0.000 0.968 39 R CB -0.441 29.852 30.300 -0.012 0.000 0.861 39 R HN 0.423 nan 8.270 nan 0.000 0.440 40 L N -0.052 121.206 121.223 0.058 0.000 2.217 40 L HA -0.078 4.262 4.340 0.001 0.000 0.211 40 L C 2.032 179.056 176.870 0.256 0.000 1.107 40 L CA 0.851 55.814 54.840 0.204 0.000 0.783 40 L CB -0.083 42.129 42.059 0.255 0.000 0.919 40 L HN 0.092 nan 8.230 nan 0.000 0.442 41 S N -0.625 115.177 115.700 0.170 0.000 2.489 41 S HA -0.012 4.458 4.470 0.001 0.000 0.228 41 S C 1.927 176.571 174.600 0.072 0.000 0.995 41 S CA 0.542 58.832 58.200 0.151 0.000 0.934 41 S CB -0.068 63.203 63.200 0.119 0.000 0.771 41 S HN 0.371 nan 8.310 nan 0.000 0.522 42 R N 0.408 120.927 120.500 0.032 0.000 2.153 42 R HA 0.186 4.526 4.340 0.001 0.000 0.218 42 R C 1.683 177.962 176.300 -0.036 0.000 1.072 42 R CA 0.791 56.891 56.100 -0.001 0.000 0.990 42 R CB -0.206 30.087 30.300 -0.011 0.000 0.889 42 R HN 0.417 nan 8.270 nan 0.000 0.452 43 I N -0.566 119.966 120.570 -0.063 0.000 2.385 43 I HA -0.046 4.124 4.170 0.001 0.000 0.244 43 I C 0.123 176.007 176.117 -0.388 0.000 1.089 43 I CA 0.573 61.711 61.300 -0.269 0.000 1.410 43 I CB 0.197 37.944 38.000 -0.422 0.000 1.117 43 I HN -0.113 nan 8.210 nan 0.000 0.429 44 F N 2.138 122.099 119.950 0.019 0.000 2.385 44 F HA 0.250 4.777 4.527 0.001 0.000 0.360 44 F C 0.664 176.471 175.800 0.012 0.000 1.122 44 F CA -0.892 57.118 58.000 0.016 0.000 1.090 44 F CB 0.077 39.067 39.000 -0.016 0.000 1.150 44 F HN -0.015 nan 8.300 nan 0.000 0.472 45 N N 5.699 124.501 118.700 0.171 0.000 2.411 45 N HA -0.027 4.714 4.740 0.001 0.000 0.265 45 N C -1.805 173.747 175.510 0.071 0.000 1.266 45 N CA -0.853 52.249 53.050 0.087 0.000 0.889 45 N CB 1.245 39.756 38.487 0.039 0.000 1.069 45 N HN 0.229 nan 8.380 nan 0.000 0.476 46 P HA -0.122 nan 4.420 nan 0.000 0.218 46 P C 1.033 178.317 177.300 -0.026 0.000 1.149 46 P CA 1.279 64.370 63.100 -0.016 0.000 0.817 46 P CB 0.313 32.013 31.700 0.001 0.000 0.785 47 K N -0.436 119.963 120.400 -0.001 0.000 2.002 47 K HA -0.078 4.242 4.320 0.001 0.000 0.209 47 K C 2.027 178.634 176.600 0.013 0.000 1.048 47 K CA 2.280 58.570 56.287 0.004 0.000 0.930 47 K CB -1.742 30.766 32.500 0.014 0.000 0.714 47 K HN 0.329 nan 8.250 nan 0.000 0.438 48 T N -3.206 111.374 114.554 0.045 0.000 3.037 48 T HA 0.210 4.560 4.350 0.001 0.000 0.251 48 T C 1.416 176.140 174.700 0.040 0.000 1.079 48 T CA 0.745 62.886 62.100 0.068 0.000 1.067 48 T CB 0.219 69.194 68.868 0.177 0.000 0.948 48 T HN 0.360 nan 8.240 nan 0.000 0.496 49 G N 1.427 110.248 108.800 0.036 0.000 2.166 49 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 49 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 49 G C -0.067 174.901 174.900 0.113 0.000 0.986 49 G CA 0.723 45.828 45.100 0.008 0.000 0.683 49 G HN 0.719 nan 8.290 nan 0.000 0.527 50 K N -1.092 119.417 120.400 0.183 0.000 2.352 50 K HA 0.807 5.127 4.320 0.001 0.000 0.240 50 K C -0.480 176.239 176.600 0.198 0.000 1.017 50 K CA -0.481 55.904 56.287 0.163 0.000 0.851 50 K CB 2.129 34.574 32.500 -0.090 0.000 1.261 50 K HN 0.080 nan 8.250 nan 0.000 0.451 51 T N 0.202 114.771 114.554 0.025 0.000 2.933 51 T HA 0.425 4.775 4.350 0.001 0.000 0.305 51 T C -1.717 172.923 174.700 -0.101 0.000 1.092 51 T CA -0.624 61.436 62.100 -0.067 0.000 1.008 51 T CB 1.216 69.852 68.868 -0.385 0.000 1.102 51 T HN 0.187 nan 8.240 nan 0.000 0.469 52 V N 5.797 125.705 119.914 -0.009 0.000 2.357 52 V HA 0.575 4.695 4.120 0.001 0.000 0.284 52 V C 0.015 176.123 176.094 0.023 0.000 1.018 52 V CA -0.707 61.594 62.300 0.002 0.000 0.841 52 V CB 1.301 33.163 31.823 0.065 0.000 0.991 52 V HN 0.907 nan 8.190 nan 0.000 0.437 53 M N 5.709 125.318 119.600 0.014 0.000 2.383 53 M HA 0.645 5.125 4.480 0.001 0.000 0.325 53 M C -1.624 174.742 176.300 0.110 0.000 1.092 53 M CA -0.936 54.383 55.300 0.031 0.000 0.961 53 M CB 1.825 34.410 32.600 -0.025 0.000 1.672 53 M HN 0.588 nan 8.290 nan 0.000 0.438 54 L N 5.128 126.461 121.223 0.184 0.000 2.262 54 L HA 0.734 5.074 4.340 0.001 0.000 0.288 54 L C -0.917 176.196 176.870 0.406 0.000 1.035 54 L CA 0.042 55.070 54.840 0.313 0.000 0.820 54 L CB 1.006 43.290 42.059 0.375 0.000 1.204 54 L HN 0.766 nan 8.230 nan 0.000 0.424 55 A N 5.335 128.398 122.820 0.406 0.000 2.290 55 A HA 0.666 4.987 4.320 0.001 0.000 0.310 55 A C -0.547 177.436 177.584 0.664 0.000 1.202 55 A CA -0.413 51.836 52.037 0.354 0.000 0.837 55 A CB -0.043 19.093 19.000 0.226 0.000 1.139 55 A HN 0.830 nan 8.150 nan 0.000 0.509 56 F N 0.990 121.126 119.950 0.310 0.000 2.538 56 F HA 0.272 4.799 4.527 0.000 0.000 0.390 56 F C 0.276 176.246 175.800 0.283 0.000 1.448 56 F CA -0.805 57.390 58.000 0.325 0.000 1.115 56 F CB 0.357 39.404 39.000 0.078 0.000 1.268 56 F HN 0.422 nan 8.300 nan 0.000 0.515 57 D N -0.763 119.708 120.400 0.118 0.000 2.339 57 D HA -0.101 4.539 4.640 0.001 0.000 0.217 57 D C 1.322 177.805 176.300 0.305 0.000 1.050 57 D CA 0.270 54.331 54.000 0.103 0.000 0.856 57 D CB -0.784 40.015 40.800 -0.001 0.000 0.922 57 D HN 0.567 nan 8.370 nan 0.000 0.518 58 H N 1.052 120.246 119.070 0.207 0.000 2.472 58 H HA -0.120 4.437 4.556 0.001 0.000 0.296 58 H C 2.111 177.361 175.328 -0.130 0.000 1.120 58 H CA 1.320 57.417 56.048 0.082 0.000 1.250 58 H CB -0.354 29.454 29.762 0.076 0.000 1.366 58 H HN 0.368 nan 8.280 nan 0.000 0.524 59 G N 1.173 110.045 108.800 0.119 0.000 2.498 59 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 59 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 59 G C 1.497 176.412 174.900 0.025 0.000 1.119 59 G CA 0.721 45.834 45.100 0.021 0.000 0.766 59 G HN 0.676 nan 8.290 nan 0.000 0.552 60 Y N 0.524 120.871 120.300 0.078 0.000 2.352 60 Y HA 0.114 4.664 4.550 0.000 0.000 0.292 60 Y C 1.776 177.818 175.900 0.236 0.000 1.136 60 Y CA 0.944 59.134 58.100 0.151 0.000 1.227 60 Y CB -0.470 38.093 38.460 0.172 0.000 0.991 60 Y HN 0.275 nan 8.280 nan 0.000 0.545 61 F N -1.607 118.100 119.950 -0.404 0.000 2.798 61 F HA 0.456 4.984 4.527 0.001 0.000 0.328 61 F C 1.182 176.896 175.800 -0.143 0.000 1.098 61 F CA -0.464 57.376 58.000 -0.267 0.000 1.172 61 F CB -0.049 38.709 39.000 -0.403 0.000 1.072 61 F HN -0.042 nan 8.300 nan 0.000 0.555 62 Q N 1.332 120.748 119.800 -0.640 0.000 2.316 62 Q HA 0.416 4.757 4.340 0.001 0.000 0.235 62 Q C 1.176 177.049 176.000 -0.211 0.000 0.863 62 Q CA 0.266 55.768 55.803 -0.501 0.000 0.939 62 Q CB 1.339 29.690 28.738 -0.646 0.000 1.108 62 Q HN 0.581 nan 8.270 nan 0.000 0.522 63 G N 2.240 110.957 108.800 -0.138 0.000 2.593 63 G HA2 -0.224 3.736 3.960 0.001 0.000 0.237 63 G HA3 -0.224 3.736 3.960 0.001 0.000 0.237 63 G C -2.641 172.224 174.900 -0.058 0.000 1.312 63 G CA -0.809 44.254 45.100 -0.063 0.000 0.896 63 G HN 0.100 nan 8.290 nan 0.000 0.574 64 P HA 0.396 nan 4.420 nan 0.000 0.271 64 P C 0.122 177.396 177.300 -0.043 0.000 1.380 64 P CA 0.355 63.434 63.100 -0.035 0.000 0.992 64 P CB 0.925 32.611 31.700 -0.024 0.000 1.230 65 T N 2.350 116.871 114.554 -0.054 0.000 2.899 65 T HA 0.208 4.558 4.350 0.001 0.000 0.284 65 T C 0.123 174.808 174.700 -0.024 0.000 1.004 65 T CA -0.207 61.867 62.100 -0.043 0.000 1.043 65 T CB 0.099 68.938 68.868 -0.048 0.000 1.013 65 T HN 0.164 nan 8.240 nan 0.000 0.518 66 T N 3.156 117.718 114.554 0.014 0.000 2.792 66 T HA 0.403 4.753 4.350 0.001 0.000 0.286 66 T C 1.389 176.148 174.700 0.098 0.000 0.970 66 T CA 0.919 63.042 62.100 0.039 0.000 1.187 66 T CB -0.133 68.763 68.868 0.047 0.000 0.915 66 T HN 1.050 nan 8.240 nan 0.000 0.529 67 G N 2.907 111.736 108.800 0.049 0.000 2.254 67 G HA2 -0.205 3.755 3.960 0.001 0.000 0.225 67 G HA3 -0.205 3.755 3.960 0.001 0.000 0.225 67 G C 0.575 175.362 174.900 -0.189 0.000 1.003 67 G CA -0.155 44.988 45.100 0.071 0.000 0.622 67 G HN 0.650 nan 8.290 nan 0.000 0.507 68 L N 0.769 121.843 121.223 -0.249 0.000 2.910 68 L HA 0.356 4.696 4.340 0.001 0.000 0.252 68 L C 1.911 178.703 176.870 -0.130 0.000 1.195 68 L CA 0.102 54.768 54.840 -0.290 0.000 1.003 68 L CB 0.431 42.283 42.059 -0.344 0.000 1.328 68 L HN 0.139 nan 8.230 nan 0.000 0.540 69 E N 0.684 120.830 120.200 -0.090 0.000 2.077 69 E HA -0.068 4.282 4.350 0.001 0.000 0.193 69 E C 0.511 177.083 176.600 -0.048 0.000 0.989 69 E CA 1.030 57.399 56.400 -0.053 0.000 0.800 69 E CB 0.146 29.823 29.700 -0.038 0.000 0.746 69 E HN 0.120 nan 8.360 nan 0.000 0.452 70 R N 0.827 121.288 120.500 -0.065 0.000 2.443 70 R HA 0.213 4.553 4.340 0.001 0.000 0.287 70 R C 0.393 176.641 176.300 -0.086 0.000 1.425 70 R CA -0.191 55.874 56.100 -0.057 0.000 1.300 70 R CB 0.489 30.759 30.300 -0.050 0.000 1.129 70 R HN 0.112 nan 8.270 nan 0.000 0.577 71 I N 1.353 121.881 120.570 -0.071 0.000 2.264 71 I HA -0.283 3.888 4.170 0.001 0.000 0.248 71 I C 1.812 177.861 176.117 -0.114 0.000 1.111 71 I CA 1.556 62.794 61.300 -0.103 0.000 1.382 71 I CB -0.500 37.513 38.000 0.021 0.000 1.060 71 I HN 0.440 nan 8.210 nan 0.000 0.418 72 D N 0.730 121.100 120.400 -0.050 0.000 2.264 72 D HA -0.169 4.472 4.640 0.001 0.000 0.208 72 D C 1.975 178.221 176.300 -0.089 0.000 0.966 72 D CA 1.226 55.202 54.000 -0.039 0.000 0.864 72 D CB -0.205 40.593 40.800 -0.003 0.000 0.933 72 D HN 0.400 nan 8.370 nan 0.000 0.499 73 I N -0.562 119.946 120.570 -0.102 0.000 3.136 73 I HA 0.012 4.182 4.170 0.001 0.000 0.262 73 I C 1.975 178.011 176.117 -0.136 0.000 1.132 73 I CA 0.076 61.316 61.300 -0.100 0.000 1.450 73 I CB -0.021 37.938 38.000 -0.068 0.000 1.315 73 I HN -0.141 nan 8.210 nan 0.000 0.460 74 N N 0.675 119.288 118.700 -0.146 0.000 2.290 74 N HA 0.007 4.747 4.740 0.001 0.000 0.179 74 N C 1.572 176.955 175.510 -0.212 0.000 1.016 74 N CA 1.201 54.164 53.050 -0.145 0.000 0.871 74 N CB 0.354 38.768 38.487 -0.122 0.000 0.987 74 N HN 0.107 nan 8.380 nan 0.000 0.431 75 I N -0.247 120.128 120.570 -0.326 0.000 3.339 75 I HA 0.233 4.403 4.170 0.001 0.000 0.285 75 I C 2.052 177.627 176.117 -0.904 0.000 1.201 75 I CA 0.344 61.349 61.300 -0.492 0.000 1.434 75 I CB -1.453 36.201 38.000 -0.578 0.000 1.152 75 I HN 0.012 nan 8.210 nan 0.000 0.443 76 A N 2.447 124.711 122.820 -0.926 0.000 1.927 76 A HA -0.152 4.168 4.320 0.001 0.000 0.220 76 A C -0.125 176.947 177.584 -0.853 0.000 1.185 76 A CA 2.038 53.327 52.037 -1.248 0.000 0.639 76 A CB -2.059 16.660 19.000 -0.468 0.000 0.820 76 A HN 0.296 nan 8.150 nan 0.000 0.451 77 P HA -0.006 nan 4.420 nan 0.000 0.230 77 P C 0.994 178.216 177.300 -0.130 0.000 1.158 77 P CA 0.586 63.556 63.100 -0.216 0.000 0.769 77 P CB -0.036 31.595 31.700 -0.115 0.000 0.807 78 L N -3.307 117.774 121.223 -0.237 0.000 2.375 78 L HA 0.025 4.366 4.340 0.001 0.000 0.215 78 L C 1.883 178.810 176.870 0.094 0.000 1.108 78 L CA 0.408 55.246 54.840 -0.003 0.000 0.830 78 L CB -0.839 41.209 42.059 -0.018 0.000 0.959 78 L HN -0.105 nan 8.230 nan 0.000 0.457 79 F N 1.797 121.740 119.950 -0.011 0.000 2.063 79 F HA -0.300 4.227 4.527 0.000 0.000 0.298 79 F C 2.661 178.442 175.800 -0.032 0.000 1.109 79 F CA 1.643 59.638 58.000 -0.008 0.000 1.212 79 F CB -1.190 37.798 39.000 -0.020 0.000 0.973 79 F HN 0.331 nan 8.300 nan 0.000 0.480 80 E N -0.642 119.595 120.200 0.062 0.000 2.267 80 E HA -0.235 4.116 4.350 0.001 0.000 0.197 80 E C 1.391 177.872 176.600 -0.199 0.000 0.998 80 E CA 1.725 58.051 56.400 -0.124 0.000 0.830 80 E CB -0.690 28.853 29.700 -0.262 0.000 0.751 80 E HN 0.518 nan 8.360 nan 0.000 0.491 81 H N 0.341 119.471 119.070 0.100 0.000 2.539 81 H HA 0.394 4.950 4.556 0.001 0.000 0.269 81 H C 0.556 175.945 175.328 0.102 0.000 0.980 81 H CA 0.534 56.634 56.048 0.087 0.000 1.152 81 H CB 0.366 30.173 29.762 0.075 0.000 1.407 81 H HN 0.243 nan 8.280 nan 0.000 0.564 82 A N 0.626 123.563 122.820 0.197 0.000 2.282 82 A HA 0.214 4.535 4.320 0.001 0.000 0.319 82 A C 0.637 178.288 177.584 0.111 0.000 1.121 82 A CA -0.562 51.575 52.037 0.168 0.000 0.836 82 A CB 1.067 20.186 19.000 0.199 0.000 1.146 82 A HN 0.007 nan 8.150 nan 0.000 0.494 83 D N -0.608 119.847 120.400 0.093 0.000 2.120 83 D HA 0.065 4.706 4.640 0.001 0.000 0.202 83 D C 0.472 176.781 176.300 0.015 0.000 0.972 83 D CA 1.977 56.007 54.000 0.048 0.000 0.837 83 D CB 0.280 41.115 40.800 0.057 0.000 0.989 83 D HN 0.388 nan 8.370 nan 0.000 0.469 84 V N 0.412 120.336 119.914 0.017 0.000 2.932 84 V HA 0.378 4.499 4.120 0.001 0.000 0.307 84 V C -1.635 174.482 176.094 0.038 0.000 1.147 84 V CA -0.872 61.421 62.300 -0.011 0.000 0.951 84 V CB 1.990 33.763 31.823 -0.084 0.000 1.031 84 V HN -0.092 nan 8.190 nan 0.000 0.426 85 L N 6.150 127.387 121.223 0.024 0.000 2.325 85 L HA 0.653 4.993 4.340 0.001 0.000 0.279 85 L C -0.190 176.644 176.870 -0.059 0.000 1.054 85 L CA -0.477 54.411 54.840 0.081 0.000 0.804 85 L CB 1.693 43.782 42.059 0.050 0.000 1.200 85 L HN 0.792 nan 8.230 nan 0.000 0.436 86 M N 4.885 124.406 119.600 -0.130 0.000 2.190 86 M HA 0.599 5.080 4.480 0.001 0.000 0.312 86 M C -0.783 175.163 176.300 -0.590 0.000 0.990 86 M CA -0.172 54.970 55.300 -0.263 0.000 0.927 86 M CB 1.214 33.731 32.600 -0.139 0.000 1.571 86 M HN 0.927 nan 8.290 nan 0.000 0.427 87 C N 0.228 119.221 119.300 -0.511 0.000 3.266 87 C HA 0.875 5.336 4.460 0.001 0.000 0.369 87 C C 0.160 174.991 174.990 -0.265 0.000 1.580 87 C CA -0.139 58.554 59.018 -0.543 0.000 1.165 87 C CB 1.247 28.436 27.740 -0.918 0.000 1.835 87 C HN 0.952 nan 8.230 nan 0.000 0.433 88 T N -1.326 113.128 114.554 -0.166 0.000 2.902 88 T HA 0.476 4.827 4.350 0.001 0.000 0.280 88 T C 1.077 175.734 174.700 -0.071 0.000 0.992 88 T CA 0.017 62.059 62.100 -0.096 0.000 1.015 88 T CB 0.996 69.851 68.868 -0.020 0.000 1.044 88 T HN 1.156 nan 8.240 nan 0.000 0.520 89 R N 0.436 120.904 120.500 -0.054 0.000 2.152 89 R HA 0.067 4.407 4.340 0.001 0.000 0.232 89 R C 2.158 178.454 176.300 -0.008 0.000 1.117 89 R CA 1.341 57.420 56.100 -0.035 0.000 0.981 89 R CB -1.129 29.152 30.300 -0.032 0.000 0.870 89 R HN 0.707 nan 8.270 nan 0.000 0.451 90 G N 1.809 110.613 108.800 0.006 0.000 2.404 90 G HA2 -0.125 3.835 3.960 0.001 0.000 0.215 90 G HA3 -0.125 3.835 3.960 0.001 0.000 0.215 90 G C 1.442 176.366 174.900 0.040 0.000 1.174 90 G CA 0.470 45.585 45.100 0.025 0.000 0.780 90 G HN 0.136 nan 8.290 nan 0.000 0.537 91 I N 0.479 121.080 120.570 0.051 0.000 2.252 91 I HA -0.030 4.140 4.170 0.001 0.000 0.245 91 I C 2.646 178.818 176.117 0.092 0.000 1.102 91 I CA 0.581 61.938 61.300 0.095 0.000 1.385 91 I CB -0.990 37.096 38.000 0.143 0.000 1.064 91 I HN 0.122 nan 8.210 nan 0.000 0.414 92 L N 1.134 122.380 121.223 0.039 0.000 1.970 92 L HA -0.201 4.140 4.340 0.001 0.000 0.212 92 L C 2.762 179.645 176.870 0.021 0.000 1.071 92 L CA 1.922 56.771 54.840 0.014 0.000 0.751 92 L CB -0.555 41.484 42.059 -0.034 0.000 0.889 92 L HN 0.098 nan 8.230 nan 0.000 0.432 93 R N -0.914 119.595 120.500 0.016 0.000 2.115 93 R HA -0.107 4.234 4.340 0.001 0.000 0.230 93 R C 2.372 178.690 176.300 0.030 0.000 1.111 93 R CA 1.465 57.575 56.100 0.017 0.000 0.976 93 R CB -0.375 29.931 30.300 0.011 0.000 0.870 93 R HN 0.670 nan 8.270 nan 0.000 0.445 94 S N -0.252 115.473 115.700 0.042 0.000 2.404 94 S HA -0.046 4.424 4.470 0.001 0.000 0.223 94 S C 1.825 176.460 174.600 0.059 0.000 1.040 94 S CA 0.829 59.056 58.200 0.045 0.000 0.957 94 S CB 0.187 63.414 63.200 0.045 0.000 0.826 94 S HN 0.222 nan 8.310 nan 0.000 0.491 95 V N -1.765 118.199 119.914 0.085 0.000 3.382 95 V HA 0.548 4.669 4.120 0.001 0.000 0.296 95 V C -0.056 176.137 176.094 0.166 0.000 1.529 95 V CA -0.503 61.863 62.300 0.110 0.000 1.048 95 V CB 0.317 32.206 31.823 0.110 0.000 0.878 95 V HN 0.229 nan 8.190 nan 0.000 0.442 96 V N 3.898 123.895 119.914 0.138 0.000 2.353 96 V HA 0.426 4.547 4.120 0.001 0.000 0.264 96 V C -2.237 173.892 176.094 0.058 0.000 1.049 96 V CA -1.477 60.883 62.300 0.100 0.000 0.896 96 V CB 0.802 32.593 31.823 -0.054 0.000 1.025 96 V HN 0.358 nan 8.190 nan 0.000 0.475 97 P HA 0.126 nan 4.420 nan 0.000 0.263 97 P C -1.817 175.497 177.300 0.023 0.000 1.195 97 P CA -1.139 62.001 63.100 0.067 0.000 0.762 97 P CB 0.246 32.003 31.700 0.095 0.000 0.799 98 P HA -0.177 nan 4.420 nan 0.000 0.221 98 P C 0.957 178.257 177.300 0.000 0.000 1.145 98 P CA 1.207 64.305 63.100 -0.004 0.000 0.795 98 P CB -0.196 31.504 31.700 -0.000 0.000 0.775 99 A N -0.350 122.479 122.820 0.015 0.000 2.172 99 A HA -0.078 4.243 4.320 0.001 0.000 0.216 99 A C 2.123 179.720 177.584 0.022 0.000 1.154 99 A CA 1.517 53.565 52.037 0.018 0.000 0.701 99 A CB -1.681 17.333 19.000 0.023 0.000 0.789 99 A HN 0.164 nan 8.150 nan 0.000 0.465 100 T N 0.482 115.052 114.554 0.026 0.000 2.778 100 T HA -0.205 4.146 4.350 0.001 0.000 0.269 100 T C 1.083 175.788 174.700 0.008 0.000 1.050 100 T CA 1.427 63.548 62.100 0.035 0.000 1.137 100 T CB -0.485 68.377 68.868 -0.011 0.000 0.860 100 T HN 0.724 nan 8.240 nan 0.000 0.468 101 N N 0.859 119.553 118.700 -0.008 0.000 2.714 101 N HA -0.167 4.573 4.740 0.001 0.000 0.253 101 N C -0.739 174.764 175.510 -0.011 0.000 1.024 101 N CA 0.418 53.464 53.050 -0.008 0.000 0.726 101 N CB -0.661 37.827 38.487 0.002 0.000 0.908 101 N HN 0.205 nan 8.380 nan 0.000 0.542 102 R N 0.332 120.815 120.500 -0.028 0.000 2.628 102 R HA 0.602 4.942 4.340 0.001 0.000 0.288 102 R C -2.407 173.868 176.300 -0.042 0.000 0.980 102 R CA -1.980 54.104 56.100 -0.027 0.000 0.891 102 R CB 1.032 31.315 30.300 -0.027 0.000 1.188 102 R HN 0.037 nan 8.270 nan 0.000 0.450 103 P HA 0.022 nan 4.420 nan 0.000 0.266 103 P C -0.872 176.392 177.300 -0.060 0.000 1.195 103 P CA -0.258 62.815 63.100 -0.045 0.000 0.768 103 P CB 0.554 32.225 31.700 -0.048 0.000 0.838 104 V N 1.184 121.057 119.914 -0.068 0.000 2.604 104 V HA 0.594 4.714 4.120 0.001 0.000 0.305 104 V C -0.676 175.365 176.094 -0.088 0.000 1.043 104 V CA -0.881 61.367 62.300 -0.086 0.000 0.888 104 V CB 2.241 34.003 31.823 -0.101 0.000 0.995 104 V HN 0.169 nan 8.190 nan 0.000 0.429 105 V N 6.172 126.024 119.914 -0.104 0.000 2.370 105 V HA 0.456 4.577 4.120 0.001 0.000 0.283 105 V C 0.082 176.101 176.094 -0.126 0.000 1.023 105 V CA -0.442 61.797 62.300 -0.102 0.000 0.857 105 V CB 1.334 33.097 31.823 -0.100 0.000 0.985 105 V HN 0.840 nan 8.190 nan 0.000 0.443 106 L N 4.764 125.919 121.223 -0.113 0.000 2.292 106 L HA 0.529 4.869 4.340 0.001 0.000 0.284 106 L C 0.550 177.333 176.870 -0.145 0.000 1.065 106 L CA -0.685 54.078 54.840 -0.129 0.000 0.806 106 L CB 1.257 43.255 42.059 -0.101 0.000 1.175 106 L HN 0.625 nan 8.230 nan 0.000 0.431 107 R N 3.512 123.902 120.500 -0.182 0.000 2.458 107 R HA 0.191 4.531 4.340 0.001 0.000 0.303 107 R C 0.080 176.247 176.300 -0.223 0.000 1.013 107 R CA 0.588 56.543 56.100 -0.241 0.000 1.026 107 R CB 0.719 30.821 30.300 -0.329 0.000 0.948 107 R HN 0.679 nan 8.270 nan 0.000 0.417 108 A N 3.297 125.993 122.820 -0.205 0.000 2.589 108 A HA 0.270 4.590 4.320 0.001 0.000 0.283 108 A C -0.408 177.089 177.584 -0.144 0.000 1.187 108 A CA 0.141 52.089 52.037 -0.147 0.000 0.957 108 A CB -0.080 18.858 19.000 -0.102 0.000 1.175 108 A HN 0.792 nan 8.150 nan 0.000 0.532 109 S N -1.813 113.756 115.700 -0.218 0.000 2.634 109 S HA 0.949 5.420 4.470 0.001 0.000 0.296 109 S C 0.073 174.567 174.600 -0.177 0.000 1.104 109 S CA -0.136 57.975 58.200 -0.148 0.000 0.920 109 S CB 1.955 65.100 63.200 -0.091 0.000 1.111 109 S HN 1.550 nan 8.310 nan 0.000 0.493 110 G N -0.517 108.297 108.800 0.024 0.000 2.392 110 G HA2 0.609 4.570 3.960 0.001 0.000 0.260 110 G HA3 0.609 4.570 3.960 0.001 0.000 0.260 110 G C 0.057 175.043 174.900 0.144 0.000 1.226 110 G CA 0.330 45.559 45.100 0.215 0.000 0.913 110 G HN 2.132 nan 8.290 nan 0.000 0.483 111 A N -0.995 121.912 122.820 0.145 0.000 2.952 111 A HA -0.104 4.216 4.320 0.001 0.000 0.252 111 A C 0.521 178.134 177.584 0.047 0.000 1.323 111 A CA 2.005 54.086 52.037 0.073 0.000 0.957 111 A CB -2.543 16.472 19.000 0.025 0.000 1.130 111 A HN 2.420 nan 8.150 nan 0.000 0.799 112 N N 0.037 118.790 118.700 0.087 0.000 2.518 112 N HA 0.822 5.563 4.740 0.001 0.000 0.284 112 N C -0.293 175.286 175.510 0.115 0.000 1.230 112 N CA 0.116 53.189 53.050 0.039 0.000 0.941 112 N CB 1.543 40.006 38.487 -0.040 0.000 1.219 112 N HN 1.338 nan 8.380 nan 0.000 0.560 113 S N -2.063 113.705 115.700 0.115 0.000 2.615 113 S HA 0.304 4.775 4.470 0.001 0.000 0.269 113 S C 0.867 175.584 174.600 0.194 0.000 1.161 113 S CA -0.747 57.565 58.200 0.187 0.000 0.817 113 S CB 0.011 63.274 63.200 0.105 0.000 1.131 113 S HN 0.652 nan 8.310 nan 0.000 0.467 114 I N -0.553 120.137 120.570 0.200 0.000 2.700 114 I HA 0.065 4.235 4.170 0.001 0.000 0.261 114 I C 1.258 177.425 176.117 0.084 0.000 1.219 114 I CA 1.042 62.433 61.300 0.151 0.000 1.463 114 I CB -0.597 37.450 38.000 0.079 0.000 1.092 114 I HN 0.556 nan 8.210 nan 0.000 0.452 115 L N 1.053 122.315 121.223 0.065 0.000 2.599 115 L HA 0.382 4.722 4.340 0.001 0.000 0.230 115 L C 1.066 177.960 176.870 0.040 0.000 1.141 115 L CA 0.095 54.962 54.840 0.044 0.000 0.877 115 L CB -0.508 41.572 42.059 0.034 0.000 1.009 115 L HN 0.469 nan 8.230 nan 0.000 0.447 116 A N -0.454 122.393 122.820 0.044 0.000 2.535 116 A HA 0.478 4.798 4.320 0.001 0.000 0.296 116 A C -0.967 176.633 177.584 0.026 0.000 1.248 116 A CA -0.522 51.535 52.037 0.032 0.000 0.686 116 A CB 0.772 19.786 19.000 0.023 0.000 1.315 116 A HN 0.009 nan 8.150 nan 0.000 0.460 117 E N -0.172 120.045 120.200 0.029 0.000 2.417 117 E HA 0.149 4.500 4.350 0.001 0.000 0.261 117 E C 0.521 177.092 176.600 -0.049 0.000 1.000 117 E CA -0.008 56.408 56.400 0.027 0.000 0.919 117 E CB 0.474 30.256 29.700 0.137 0.000 0.955 117 E HN 0.580 nan 8.360 nan 0.000 0.455 118 L N 4.001 125.164 121.223 -0.101 0.000 2.083 118 L HA -0.131 4.209 4.340 0.001 0.000 0.209 118 L C 1.892 178.476 176.870 -0.477 0.000 1.083 118 L CA 2.242 56.953 54.840 -0.214 0.000 0.752 118 L CB -0.425 41.537 42.059 -0.162 0.000 0.899 118 L HN 0.717 nan 8.230 nan 0.000 0.433 119 S N -1.596 113.748 115.700 -0.594 0.000 2.603 119 S HA -0.013 4.458 4.470 0.001 0.000 0.220 119 S C 1.178 175.558 174.600 -0.367 0.000 0.967 119 S CA 0.079 57.644 58.200 -1.058 0.000 0.920 119 S CB -0.858 61.917 63.200 -0.708 0.000 0.773 119 S HN 0.462 nan 8.310 nan 0.000 0.529 120 N N 3.059 121.585 118.700 -0.291 0.000 3.103 120 N HA 0.128 4.868 4.740 0.001 0.000 0.305 120 N C -0.757 174.592 175.510 -0.268 0.000 1.232 120 N CA 0.090 52.841 53.050 -0.499 0.000 1.190 120 N CB -0.389 37.743 38.487 -0.591 0.000 1.461 120 N HN 0.568 nan 8.380 nan 0.000 0.538 121 E N -0.003 120.127 120.200 -0.118 0.000 2.214 121 E HA 0.647 4.997 4.350 0.001 0.000 0.274 121 E C -0.784 175.810 176.600 -0.010 0.000 0.977 121 E CA -0.909 55.494 56.400 0.005 0.000 0.827 121 E CB 1.586 31.375 29.700 0.148 0.000 1.130 121 E HN 0.418 nan 8.360 nan 0.000 0.394 122 A N 1.846 124.664 122.820 -0.004 0.000 2.387 122 A HA 0.511 4.832 4.320 0.001 0.000 0.303 122 A C -0.536 177.044 177.584 -0.007 0.000 1.145 122 A CA -0.691 51.341 52.037 -0.009 0.000 0.801 122 A CB 1.066 20.055 19.000 -0.018 0.000 1.342 122 A HN 0.401 nan 8.150 nan 0.000 0.440 123 V N 0.929 120.834 119.914 -0.015 0.000 2.540 123 V HA 0.278 4.398 4.120 0.001 0.000 0.297 123 V C 1.267 177.346 176.094 -0.026 0.000 1.024 123 V CA 1.154 63.438 62.300 -0.026 0.000 1.105 123 V CB 0.800 32.608 31.823 -0.025 0.000 0.938 123 V HN 1.128 nan 8.190 nan 0.000 0.482 124 A N 5.700 128.495 122.820 -0.041 0.000 2.390 124 A HA 0.581 4.902 4.320 0.001 0.000 0.232 124 A C 0.122 177.686 177.584 -0.033 0.000 1.233 124 A CA 0.189 52.207 52.037 -0.032 0.000 0.907 124 A CB 0.059 19.035 19.000 -0.041 0.000 0.967 124 A HN 0.911 nan 8.150 nan 0.000 0.512 125 L N -2.756 118.443 121.223 -0.040 0.000 2.505 125 L HA 0.705 5.045 4.340 0.001 0.000 0.259 125 L C -0.390 176.462 176.870 -0.030 0.000 0.952 125 L CA -0.935 53.885 54.840 -0.034 0.000 0.840 125 L CB 0.965 42.999 42.059 -0.042 0.000 1.358 125 L HN 0.083 nan 8.230 nan 0.000 0.409 126 S N 1.716 117.402 115.700 -0.023 0.000 2.580 126 S HA 0.382 4.852 4.470 0.001 0.000 0.274 126 S C 1.091 175.679 174.600 -0.021 0.000 1.329 126 S CA -0.258 57.931 58.200 -0.019 0.000 1.036 126 S CB 0.942 64.134 63.200 -0.014 0.000 0.919 126 S HN 0.886 nan 8.310 nan 0.000 0.515 127 M N 1.612 121.201 119.600 -0.019 0.000 2.149 127 M HA -0.099 4.381 4.480 0.001 0.000 0.261 127 M C 1.519 177.810 176.300 -0.016 0.000 1.064 127 M CA 1.939 57.228 55.300 -0.019 0.000 1.102 127 M CB -1.417 31.173 32.600 -0.016 0.000 1.369 127 M HN 0.991 nan 8.290 nan 0.000 0.408 128 D N -0.372 120.021 120.400 -0.013 0.000 2.157 128 D HA -0.260 4.381 4.640 0.001 0.000 0.191 128 D C 1.615 177.908 176.300 -0.012 0.000 1.004 128 D CA 2.114 56.108 54.000 -0.010 0.000 0.854 128 D CB -0.287 40.508 40.800 -0.009 0.000 0.936 128 D HN 0.519 nan 8.370 nan 0.000 0.446 129 D N -1.333 119.058 120.400 -0.015 0.000 2.194 129 D HA 0.104 4.744 4.640 0.001 0.000 0.204 129 D C 1.920 178.208 176.300 -0.020 0.000 0.964 129 D CA 1.145 55.136 54.000 -0.016 0.000 0.846 129 D CB -0.313 40.477 40.800 -0.017 0.000 0.962 129 D HN 0.271 nan 8.370 nan 0.000 0.490 130 A N -0.054 122.751 122.820 -0.024 0.000 1.902 130 A HA -0.132 4.188 4.320 0.001 0.000 0.217 130 A C 2.438 180.009 177.584 -0.022 0.000 1.181 130 A CA 1.481 53.501 52.037 -0.029 0.000 0.623 130 A CB -0.757 18.223 19.000 -0.032 0.000 0.818 130 A HN 0.188 nan 8.150 nan 0.000 0.443 131 V N -0.120 119.785 119.914 -0.016 0.000 2.358 131 V HA -0.223 3.897 4.120 0.001 0.000 0.246 131 V C 2.617 178.706 176.094 -0.009 0.000 1.047 131 V CA 2.154 64.448 62.300 -0.010 0.000 1.035 131 V CB -0.777 31.042 31.823 -0.006 0.000 0.658 131 V HN 0.672 nan 8.190 nan 0.000 0.452 132 R N -0.142 120.352 120.500 -0.010 0.000 2.127 132 R HA -0.119 4.221 4.340 0.001 0.000 0.238 132 R C 1.896 178.190 176.300 -0.011 0.000 1.134 132 R CA 1.481 57.576 56.100 -0.009 0.000 0.975 132 R CB -0.184 30.111 30.300 -0.009 0.000 0.865 132 R HN 0.460 nan 8.270 nan 0.000 0.447 133 L N 0.663 121.876 121.223 -0.016 0.000 2.592 133 L HA 0.072 4.412 4.340 0.001 0.000 0.227 133 L C 0.246 177.103 176.870 -0.021 0.000 1.127 133 L CA -0.090 54.738 54.840 -0.020 0.000 0.884 133 L CB -0.185 41.857 42.059 -0.028 0.000 1.065 133 L HN 0.309 nan 8.230 nan 0.000 0.457 134 N N 0.308 118.999 118.700 -0.016 0.000 2.738 134 N HA -0.179 4.561 4.740 0.001 0.000 0.249 134 N C -0.172 175.326 175.510 -0.020 0.000 1.047 134 N CA 0.610 53.652 53.050 -0.012 0.000 0.707 134 N CB -1.044 37.438 38.487 -0.009 0.000 0.937 134 N HN 0.235 nan 8.380 nan 0.000 0.545 135 S N -0.635 115.049 115.700 -0.026 0.000 2.589 135 S HA 0.131 4.601 4.470 0.001 0.000 0.265 135 S C 1.474 176.058 174.600 -0.027 0.000 1.342 135 S CA -0.092 58.087 58.200 -0.035 0.000 1.005 135 S CB 1.243 64.419 63.200 -0.041 0.000 0.909 135 S HN 0.492 nan 8.310 nan 0.000 0.555 136 C N 0.876 120.155 119.300 -0.034 0.000 2.674 136 C HA 0.648 5.109 4.460 0.001 0.000 0.276 136 C C 1.132 176.109 174.990 -0.022 0.000 1.300 136 C CA 0.303 59.306 59.018 -0.026 0.000 1.732 136 C CB -1.237 26.481 27.740 -0.036 0.000 2.076 136 C HN 0.927 nan 8.230 nan 0.000 0.548 137 A N -0.175 122.625 122.820 -0.033 0.000 2.597 137 A HA 0.621 4.941 4.320 0.001 0.000 0.292 137 A C -1.215 176.341 177.584 -0.048 0.000 1.057 137 A CA -0.177 51.842 52.037 -0.030 0.000 0.674 137 A CB 0.545 19.533 19.000 -0.021 0.000 1.278 137 A HN 0.619 nan 8.150 nan 0.000 0.416 138 V N -1.673 118.214 119.914 -0.046 0.000 2.715 138 V HA 0.992 5.113 4.120 0.001 0.000 0.310 138 V C 0.079 176.132 176.094 -0.068 0.000 1.054 138 V CA -0.259 62.003 62.300 -0.063 0.000 0.928 138 V CB 1.186 32.975 31.823 -0.057 0.000 1.007 138 V HN 2.283 nan 8.190 nan 0.000 0.437 139 A N 2.798 125.563 122.820 -0.092 0.000 2.355 139 A HA 1.053 5.373 4.320 0.001 0.000 0.317 139 A C -0.132 177.380 177.584 -0.119 0.000 1.094 139 A CA -0.155 51.823 52.037 -0.098 0.000 0.764 139 A CB 1.591 20.525 19.000 -0.109 0.000 1.230 139 A HN 2.349 nan 8.150 nan 0.000 0.448 140 A N 1.530 124.289 122.820 -0.102 0.000 2.556 140 A HA 0.726 5.047 4.320 0.001 0.000 0.294 140 A C -1.047 176.471 177.584 -0.109 0.000 1.091 140 A CA -0.648 51.325 52.037 -0.106 0.000 0.704 140 A CB 1.192 20.145 19.000 -0.077 0.000 1.300 140 A HN 0.723 nan 8.150 nan 0.000 0.406 141 Q N 0.512 120.238 119.800 -0.122 0.000 2.261 141 Q HA 0.406 4.746 4.340 0.001 0.000 0.252 141 Q C -0.575 175.270 176.000 -0.258 0.000 0.915 141 Q CA -0.298 55.355 55.803 -0.251 0.000 0.915 141 Q CB 1.948 30.434 28.738 -0.420 0.000 1.204 141 Q HN 0.602 nan 8.270 nan 0.000 0.421 142 V N 3.846 123.591 119.914 -0.282 0.000 2.483 142 V HA 0.323 4.444 4.120 0.001 0.000 0.295 142 V C -1.407 174.538 176.094 -0.249 0.000 1.035 142 V CA -0.445 61.761 62.300 -0.156 0.000 0.896 142 V CB 0.804 32.589 31.823 -0.064 0.000 0.986 142 V HN 0.708 nan 8.190 nan 0.000 0.447 143 Y N 6.593 126.951 120.300 0.097 0.000 2.553 143 Y HA 0.467 5.018 4.550 0.001 0.000 0.369 143 Y C 0.414 176.399 175.900 0.141 0.000 0.964 143 Y CA -1.042 57.138 58.100 0.133 0.000 1.156 143 Y CB 0.360 38.890 38.460 0.117 0.000 1.218 143 Y HN 0.383 nan 8.280 nan 0.000 0.630 144 I N 1.305 122.020 120.570 0.242 0.000 2.752 144 I HA 0.016 4.186 4.170 0.001 0.000 0.289 144 I C 1.444 177.738 176.117 0.296 0.000 1.197 144 I CA 1.050 62.470 61.300 0.200 0.000 1.432 144 I CB -0.109 37.925 38.000 0.056 0.000 1.359 144 I HN 0.827 nan 8.210 nan 0.000 0.571 145 G N 4.488 113.408 108.800 0.201 0.000 2.199 145 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 145 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 145 G C 0.529 175.488 174.900 0.097 0.000 0.982 145 G CA 0.324 45.516 45.100 0.153 0.000 0.632 145 G HN 0.592 nan 8.290 nan 0.000 0.529 146 S N -0.674 115.103 115.700 0.129 0.000 2.707 146 S HA 0.493 4.963 4.470 0.001 0.000 0.276 146 S C 1.231 175.827 174.600 -0.006 0.000 1.179 146 S CA 0.277 58.513 58.200 0.061 0.000 0.992 146 S CB 1.806 65.051 63.200 0.075 0.000 1.030 146 S HN 0.401 nan 8.310 nan 0.000 0.554 147 E N -0.206 119.937 120.200 -0.095 0.000 2.085 147 E HA -0.194 4.156 4.350 0.001 0.000 0.194 147 E C -0.058 176.310 176.600 -0.386 0.000 0.994 147 E CA 1.553 57.787 56.400 -0.278 0.000 0.801 147 E CB -0.074 29.380 29.700 -0.409 0.000 0.743 147 E HN 0.689 nan 8.360 nan 0.000 0.453 148 Y N 0.551 120.849 120.300 -0.003 0.000 2.746 148 Y HA 0.150 4.700 4.550 0.001 0.000 0.312 148 Y C 1.500 177.458 175.900 0.097 0.000 1.117 148 Y CA -0.107 58.014 58.100 0.035 0.000 1.324 148 Y CB 0.024 38.479 38.460 -0.008 0.000 1.173 148 Y HN 0.148 nan 8.280 nan 0.000 0.529 149 E N 0.245 120.559 120.200 0.191 0.000 2.086 149 E HA -0.369 3.981 4.350 0.001 0.000 0.200 149 E C 1.713 178.429 176.600 0.193 0.000 1.012 149 E CA 2.033 58.555 56.400 0.204 0.000 0.812 149 E CB -0.063 29.730 29.700 0.154 0.000 0.743 149 E HN 0.699 nan 8.360 nan 0.000 0.453 150 H N 0.085 119.215 119.070 0.100 0.000 2.290 150 H HA -0.171 4.386 4.556 0.001 0.000 0.298 150 H C 2.198 177.585 175.328 0.097 0.000 1.087 150 H CA 2.460 58.557 56.048 0.082 0.000 1.291 150 H CB -0.227 29.571 29.762 0.061 0.000 1.369 150 H HN 0.118 nan 8.280 nan 0.000 0.492 151 Q N 0.404 120.289 119.800 0.142 0.000 2.096 151 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 151 Q C 2.627 178.654 176.000 0.044 0.000 0.982 151 Q CA 2.145 57.993 55.803 0.075 0.000 0.850 151 Q CB -0.616 28.216 28.738 0.157 0.000 0.901 151 Q HN 0.602 nan 8.270 nan 0.000 0.422 152 S N -0.717 115.055 115.700 0.121 0.000 2.368 152 S HA -0.139 4.331 4.470 0.001 0.000 0.225 152 S C 1.995 176.615 174.600 0.034 0.000 1.030 152 S CA 1.327 59.603 58.200 0.127 0.000 0.999 152 S CB -0.636 62.728 63.200 0.272 0.000 0.844 152 S HN 0.469 nan 8.310 nan 0.000 0.459 153 I N 1.753 122.322 120.570 -0.002 0.000 2.252 153 I HA -0.139 4.031 4.170 0.001 0.000 0.245 153 I C 2.713 178.783 176.117 -0.078 0.000 1.102 153 I CA 1.249 62.524 61.300 -0.042 0.000 1.385 153 I CB -0.374 37.597 38.000 -0.048 0.000 1.064 153 I HN 0.271 nan 8.210 nan 0.000 0.414 154 K N 0.857 121.175 120.400 -0.138 0.000 2.074 154 K HA -0.211 4.109 4.320 0.001 0.000 0.209 154 K C 1.893 178.457 176.600 -0.059 0.000 1.048 154 K CA 1.654 57.870 56.287 -0.119 0.000 0.926 154 K CB -0.374 32.034 32.500 -0.154 0.000 0.713 154 K HN 0.322 nan 8.250 nan 0.000 0.444 155 N N 1.130 119.807 118.700 -0.038 0.000 2.061 155 N HA -0.167 4.573 4.740 0.001 0.000 0.193 155 N C 1.753 177.244 175.510 -0.032 0.000 1.030 155 N CA 1.140 54.175 53.050 -0.025 0.000 0.856 155 N CB -0.310 38.172 38.487 -0.009 0.000 1.023 155 N HN 0.098 nan 8.380 nan 0.000 0.424 156 I N 1.407 121.956 120.570 -0.034 0.000 2.163 156 I HA -0.207 3.964 4.170 0.001 0.000 0.243 156 I C 2.282 178.379 176.117 -0.034 0.000 1.085 156 I CA 0.837 62.116 61.300 -0.036 0.000 1.347 156 I CB -1.060 36.919 38.000 -0.036 0.000 1.044 156 I HN 0.088 nan 8.210 nan 0.000 0.408 157 I N 0.320 120.868 120.570 -0.037 0.000 2.151 157 I HA -0.377 3.793 4.170 0.001 0.000 0.243 157 I C 2.756 178.857 176.117 -0.027 0.000 1.080 157 I CA 1.575 62.856 61.300 -0.032 0.000 1.339 157 I CB -0.373 37.603 38.000 -0.039 0.000 1.039 157 I HN 0.371 nan 8.210 nan 0.000 0.409 158 Q N 0.864 120.647 119.800 -0.028 0.000 2.050 158 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 158 Q C 2.397 178.383 176.000 -0.022 0.000 0.980 158 Q CA 1.580 57.369 55.803 -0.023 0.000 0.840 158 Q CB -0.020 28.705 28.738 -0.022 0.000 0.898 158 Q HN 0.507 nan 8.270 nan 0.000 0.424 159 L N -0.265 120.942 121.223 -0.026 0.000 2.017 159 L HA -0.191 4.149 4.340 0.001 0.000 0.208 159 L C 2.443 179.299 176.870 -0.023 0.000 1.073 159 L CA 0.854 55.678 54.840 -0.027 0.000 0.745 159 L CB -0.466 41.573 42.059 -0.034 0.000 0.894 159 L HN 0.135 nan 8.230 nan 0.000 0.432 160 V N -0.276 119.625 119.914 -0.023 0.000 2.287 160 V HA -0.321 3.799 4.120 0.001 0.000 0.248 160 V C 2.186 178.271 176.094 -0.015 0.000 1.053 160 V CA 1.985 64.274 62.300 -0.019 0.000 1.027 160 V CB -0.574 31.237 31.823 -0.019 0.000 0.646 160 V HN 0.428 nan 8.190 nan 0.000 0.447 161 D N 0.448 120.839 120.400 -0.015 0.000 2.106 161 D HA -0.186 4.454 4.640 0.001 0.000 0.191 161 D C 2.196 178.489 176.300 -0.011 0.000 0.997 161 D CA 1.991 55.984 54.000 -0.012 0.000 0.834 161 D CB -0.381 40.412 40.800 -0.012 0.000 0.956 161 D HN 0.455 nan 8.370 nan 0.000 0.448 162 A N 0.402 123.215 122.820 -0.012 0.000 1.929 162 A HA 0.054 4.374 4.320 0.001 0.000 0.216 162 A C 2.360 179.938 177.584 -0.011 0.000 1.176 162 A CA 1.911 53.941 52.037 -0.011 0.000 0.628 162 A CB -0.922 18.070 19.000 -0.013 0.000 0.816 162 A HN 0.303 nan 8.150 nan 0.000 0.444 163 G N -0.748 108.045 108.800 -0.013 0.000 2.422 163 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 163 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 163 G C 1.463 176.358 174.900 -0.007 0.000 1.146 163 G CA 1.248 46.341 45.100 -0.011 0.000 0.769 163 G HN 0.335 nan 8.290 nan 0.000 0.547 164 M N 0.577 120.172 119.600 -0.008 0.000 2.296 164 M HA 0.038 4.518 4.480 0.001 0.000 0.265 164 M C 2.257 178.555 176.300 -0.003 0.000 1.064 164 M CA 0.902 56.199 55.300 -0.006 0.000 1.109 164 M CB -0.679 31.917 32.600 -0.007 0.000 1.396 164 M HN 0.236 nan 8.290 nan 0.000 0.430 165 K N -0.777 119.621 120.400 -0.003 0.000 2.360 165 K HA -0.037 4.284 4.320 0.001 0.000 0.201 165 K C 1.514 178.114 176.600 0.001 0.000 1.046 165 K CA 0.742 57.028 56.287 -0.002 0.000 0.945 165 K CB 0.301 32.799 32.500 -0.003 0.000 0.750 165 K HN 0.168 nan 8.250 nan 0.000 0.464 166 V N -0.981 118.935 119.914 0.002 0.000 3.392 166 V HA 0.125 4.246 4.120 0.001 0.000 0.294 166 V C 0.651 176.751 176.094 0.011 0.000 1.561 166 V CA 0.595 62.898 62.300 0.005 0.000 1.056 166 V CB 1.179 33.002 31.823 0.000 0.000 0.882 166 V HN 0.464 nan 8.190 nan 0.000 0.440 167 G N 1.256 110.061 108.800 0.009 0.000 2.143 167 G HA2 -0.295 3.666 3.960 0.001 0.000 0.249 167 G HA3 -0.295 3.666 3.960 0.001 0.000 0.249 167 G C -0.009 174.894 174.900 0.004 0.000 0.981 167 G CA 0.530 45.638 45.100 0.013 0.000 0.665 167 G HN 0.439 nan 8.290 nan 0.000 0.528 168 M N 1.960 121.560 119.600 -0.000 0.000 2.113 168 M HA 0.614 5.094 4.480 0.001 0.000 0.352 168 M C -2.262 174.034 176.300 -0.006 0.000 1.170 168 M CA -2.772 52.526 55.300 -0.004 0.000 1.053 168 M CB 1.156 33.751 32.600 -0.009 0.000 1.601 168 M HN -0.045 nan 8.290 nan 0.000 0.459 169 P HA 0.240 nan 4.420 nan 0.000 0.271 169 P C -1.103 176.195 177.300 -0.003 0.000 1.218 169 P CA -0.253 62.850 63.100 0.005 0.000 0.780 169 P CB 0.506 32.223 31.700 0.028 0.000 0.901 170 T N 2.695 117.246 114.554 -0.005 0.000 2.797 170 T HA 0.526 4.876 4.350 0.001 0.000 0.279 170 T C -0.136 174.557 174.700 -0.011 0.000 0.991 170 T CA -0.421 61.669 62.100 -0.016 0.000 0.979 170 T CB 0.620 69.474 68.868 -0.022 0.000 0.943 170 T HN 0.361 nan 8.240 nan 0.000 0.444 171 M N 3.535 123.122 119.600 -0.022 0.000 2.088 171 M HA 0.666 5.146 4.480 0.001 0.000 0.346 171 M C -0.476 175.799 176.300 -0.042 0.000 1.111 171 M CA -0.712 54.576 55.300 -0.021 0.000 1.017 171 M CB 0.485 33.071 32.600 -0.022 0.000 1.568 171 M HN 0.686 nan 8.290 nan 0.000 0.445 172 A N 5.100 127.896 122.820 -0.040 0.000 2.301 172 A HA 0.641 4.961 4.320 0.001 0.000 0.298 172 A C -0.866 176.680 177.584 -0.065 0.000 1.185 172 A CA -0.612 51.392 52.037 -0.055 0.000 0.830 172 A CB 0.614 19.584 19.000 -0.048 0.000 1.112 172 A HN 0.677 nan 8.150 nan 0.000 0.508 173 V N 2.844 122.706 119.914 -0.087 0.000 2.384 173 V HA 0.350 4.470 4.120 0.001 0.000 0.287 173 V C 0.674 176.710 176.094 -0.097 0.000 1.020 173 V CA -0.216 62.026 62.300 -0.096 0.000 0.850 173 V CB 1.437 33.200 31.823 -0.101 0.000 0.987 173 V HN 0.991 nan 8.190 nan 0.000 0.436 174 T N 1.833 116.368 114.554 -0.032 0.000 2.848 174 T HA 0.426 4.776 4.350 0.001 0.000 0.283 174 T C 0.582 175.384 174.700 0.170 0.000 0.919 174 T CA -0.132 62.014 62.100 0.077 0.000 1.071 174 T CB 0.246 69.253 68.868 0.232 0.000 0.912 174 T HN 0.849 nan 8.240 nan 0.000 0.570 175 G N 2.418 111.187 108.800 -0.051 0.000 2.448 175 G HA2 0.549 4.509 3.960 0.001 0.000 0.285 175 G HA3 0.549 4.509 3.960 0.001 0.000 0.285 175 G C -0.325 174.744 174.900 0.283 0.000 1.176 175 G CA -0.719 44.395 45.100 0.024 0.000 0.852 175 G HN 0.754 nan 8.290 nan 0.000 0.530 182 R N 4.341 124.702 120.500 -0.232 0.000 4.231 182 R HA 0.363 4.704 4.340 0.001 0.000 0.250 182 R C -0.358 175.923 176.300 -0.032 0.000 1.600 182 R CA -0.350 55.631 56.100 -0.198 0.000 1.523 182 R CB -0.010 30.300 30.300 0.016 0.000 1.422 182 R HN 0.820 nan 8.270 nan 0.000 0.759 183 D N -1.323 119.012 120.400 -0.108 0.000 2.449 183 D HA -0.032 4.609 4.640 0.001 0.000 0.250 183 D C 0.677 177.048 176.300 0.119 0.000 1.050 183 D CA -0.750 53.275 54.000 0.041 0.000 1.024 183 D CB 0.843 41.648 40.800 0.010 0.000 1.218 183 D HN -0.085 nan 8.370 nan 0.000 0.566 184 Q N 0.424 120.309 119.800 0.142 0.000 2.096 184 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 184 Q C 1.968 178.028 176.000 0.100 0.000 0.982 184 Q CA 1.920 57.816 55.803 0.156 0.000 0.850 184 Q CB -0.100 28.693 28.738 0.092 0.000 0.901 184 Q HN 0.714 nan 8.270 nan 0.000 0.422 185 R N -1.117 119.418 120.500 0.057 0.000 2.148 185 R HA -0.160 4.180 4.340 0.001 0.000 0.227 185 R C 2.214 178.526 176.300 0.020 0.000 1.103 185 R CA 1.407 57.525 56.100 0.031 0.000 0.983 185 R CB -1.017 29.297 30.300 0.023 0.000 0.874 185 R HN 0.279 nan 8.270 nan 0.000 0.451 186 Y N 1.195 121.418 120.300 -0.127 0.000 2.133 186 Y HA -0.101 4.449 4.550 0.001 0.000 0.287 186 Y C 1.652 177.452 175.900 -0.167 0.000 1.134 186 Y CA 1.304 59.275 58.100 -0.215 0.000 1.133 186 Y CB -0.286 37.929 38.460 -0.408 0.000 0.987 186 Y HN -0.093 nan 8.280 nan 0.000 0.502 187 F N -0.169 119.760 119.950 -0.034 0.000 2.171 187 F HA -0.162 4.365 4.527 0.001 0.000 0.300 187 F C 2.769 178.470 175.800 -0.165 0.000 1.090 187 F CA 1.572 59.500 58.000 -0.119 0.000 1.293 187 F CB -1.249 37.799 39.000 0.079 0.000 1.013 187 F HN -0.021 nan 8.300 nan 0.000 0.486 188 S N 0.318 116.047 115.700 0.048 0.000 2.365 188 S HA -0.209 4.261 4.470 0.001 0.000 0.225 188 S C 2.078 176.633 174.600 -0.075 0.000 1.039 188 S CA 1.353 59.539 58.200 -0.023 0.000 1.033 188 S CB -0.668 62.520 63.200 -0.021 0.000 0.887 188 S HN 0.292 nan 8.310 nan 0.000 0.447 189 L N 1.692 122.838 121.223 -0.128 0.000 1.970 189 L HA -0.072 4.269 4.340 0.001 0.000 0.212 189 L C 2.354 179.120 176.870 -0.173 0.000 1.071 189 L CA 2.238 56.989 54.840 -0.148 0.000 0.751 189 L CB -1.090 40.870 42.059 -0.166 0.000 0.889 189 L HN 0.246 nan 8.230 nan 0.000 0.432 190 A N -1.220 121.424 122.820 -0.294 0.000 1.902 190 A HA -0.212 4.108 4.320 0.001 0.000 0.217 190 A C 2.338 179.865 177.584 -0.095 0.000 1.181 190 A CA 2.514 54.416 52.037 -0.224 0.000 0.623 190 A CB -1.416 17.384 19.000 -0.334 0.000 0.818 190 A HN 0.652 nan 8.150 nan 0.000 0.443 191 T N -2.097 112.421 114.554 -0.060 0.000 2.777 191 T HA -0.158 4.192 4.350 0.001 0.000 0.266 191 T C 1.982 176.650 174.700 -0.054 0.000 1.040 191 T CA 1.476 63.550 62.100 -0.043 0.000 1.141 191 T CB -0.283 68.561 68.868 -0.039 0.000 0.868 191 T HN 0.351 nan 8.240 nan 0.000 0.444 192 R N 1.424 121.888 120.500 -0.059 0.000 2.081 192 R HA 0.166 4.507 4.340 0.001 0.000 0.235 192 R C 2.346 178.618 176.300 -0.047 0.000 1.131 192 R CA 1.267 57.334 56.100 -0.054 0.000 0.960 192 R CB -1.086 29.183 30.300 -0.052 0.000 0.856 192 R HN 0.575 nan 8.270 nan 0.000 0.436 193 I N 0.212 120.752 120.570 -0.049 0.000 2.163 193 I HA -0.275 3.896 4.170 0.001 0.000 0.243 193 I C 2.286 178.382 176.117 -0.035 0.000 1.085 193 I CA 1.454 62.731 61.300 -0.038 0.000 1.347 193 I CB -0.551 37.427 38.000 -0.037 0.000 1.044 193 I HN 0.309 nan 8.210 nan 0.000 0.408 194 A N 0.782 123.579 122.820 -0.039 0.000 1.908 194 A HA -0.212 4.109 4.320 0.001 0.000 0.218 194 A C 2.521 180.084 177.584 -0.034 0.000 1.181 194 A CA 2.089 54.104 52.037 -0.036 0.000 0.627 194 A CB -0.827 18.149 19.000 -0.039 0.000 0.818 194 A HN 0.466 nan 8.150 nan 0.000 0.445 195 A N -0.701 122.097 122.820 -0.037 0.000 1.930 195 A HA -0.089 4.232 4.320 0.001 0.000 0.217 195 A C 1.947 179.512 177.584 -0.031 0.000 1.175 195 A CA 1.908 53.924 52.037 -0.036 0.000 0.627 195 A CB -0.438 18.536 19.000 -0.043 0.000 0.815 195 A HN 0.564 nan 8.150 nan 0.000 0.443 196 E N -0.740 119.442 120.200 -0.030 0.000 2.077 196 E HA -0.155 4.195 4.350 0.001 0.000 0.193 196 E C 1.889 178.476 176.600 -0.022 0.000 0.989 196 E CA 1.397 57.782 56.400 -0.025 0.000 0.800 196 E CB -0.177 29.508 29.700 -0.024 0.000 0.746 196 E HN 0.403 nan 8.360 nan 0.000 0.452 197 M N -1.314 118.272 119.600 -0.023 0.000 2.460 197 M HA 0.084 4.564 4.480 0.001 0.000 0.263 197 M C 1.453 177.740 176.300 -0.021 0.000 1.071 197 M CA 1.506 56.793 55.300 -0.022 0.000 1.096 197 M CB -0.189 32.396 32.600 -0.025 0.000 1.408 197 M HN 0.379 nan 8.290 nan 0.000 0.463 198 G N -0.887 107.899 108.800 -0.022 0.000 2.198 198 G HA2 -0.031 3.930 3.960 0.001 0.000 0.156 198 G HA3 -0.031 3.930 3.960 0.001 0.000 0.156 198 G C 0.269 175.157 174.900 -0.020 0.000 1.012 198 G CA -0.070 45.018 45.100 -0.020 0.000 0.692 198 G HN 0.748 nan 8.290 nan 0.000 0.492 199 A N -0.039 122.768 122.820 -0.023 0.000 2.511 199 A HA 0.563 4.883 4.320 0.001 0.000 0.242 199 A C 1.215 178.790 177.584 -0.016 0.000 1.069 199 A CA 1.222 53.247 52.037 -0.020 0.000 0.763 199 A CB 0.368 19.353 19.000 -0.025 0.000 1.001 199 A HN 0.384 nan 8.150 nan 0.000 0.498 200 Q N 0.750 120.548 119.800 -0.005 0.000 2.354 200 Q HA 0.297 4.637 4.340 0.001 0.000 0.203 200 Q C -0.253 175.752 176.000 0.009 0.000 0.933 200 Q CA 0.987 56.791 55.803 0.001 0.000 0.901 200 Q CB 0.146 28.894 28.738 0.016 0.000 1.007 200 Q HN 0.778 nan 8.270 nan 0.000 0.495 201 I N 0.274 120.860 120.570 0.026 0.000 2.730 201 I HA 0.349 4.519 4.170 0.001 0.000 0.298 201 I C -0.956 175.172 176.117 0.018 0.000 1.089 201 I CA -1.034 60.298 61.300 0.054 0.000 1.041 201 I CB 2.248 40.335 38.000 0.146 0.000 1.235 201 I HN -0.129 nan 8.210 nan 0.000 0.423 202 I N 4.465 125.040 120.570 0.009 0.000 2.465 202 I HA 0.392 4.563 4.170 0.001 0.000 0.291 202 I C -0.318 175.789 176.117 -0.016 0.000 1.014 202 I CA -0.650 60.640 61.300 -0.017 0.000 1.093 202 I CB 1.735 39.714 38.000 -0.036 0.000 1.267 202 I HN 0.569 nan 8.210 nan 0.000 0.431 203 K N 4.132 124.504 120.400 -0.046 0.000 2.206 203 K HA 0.639 4.960 4.320 0.001 0.000 0.264 203 K C -0.760 175.755 176.600 -0.142 0.000 0.967 203 K CA -0.057 56.180 56.287 -0.083 0.000 0.844 203 K CB 2.000 34.441 32.500 -0.099 0.000 1.099 203 K HN 0.796 nan 8.250 nan 0.000 0.441 204 T N 1.812 116.252 114.554 -0.190 0.000 2.647 204 T HA 0.437 4.787 4.350 0.001 0.000 0.295 204 T C -1.572 172.857 174.700 -0.451 0.000 1.126 204 T CA -0.503 61.417 62.100 -0.300 0.000 1.040 204 T CB 0.354 69.096 68.868 -0.210 0.000 1.472 204 T HN 0.399 nan 8.240 nan 0.000 0.500 205 Y N 0.360 120.400 120.300 -0.434 0.000 2.419 205 Y HA 0.570 5.120 4.550 0.001 0.000 0.328 205 Y C -0.177 175.628 175.900 -0.158 0.000 1.162 205 Y CA -0.646 57.293 58.100 -0.268 0.000 1.174 205 Y CB 0.771 39.073 38.460 -0.263 0.000 1.228 205 Y HN 0.614 nan 8.280 nan 0.000 0.473 206 Y N 1.188 121.465 120.300 -0.039 0.000 2.336 206 Y HA 0.483 5.033 4.550 0.001 0.000 0.331 206 Y C -0.817 175.082 175.900 -0.003 0.000 1.211 206 Y CA -0.554 57.394 58.100 -0.254 0.000 1.346 206 Y CB 0.587 38.807 38.460 -0.400 0.000 1.271 206 Y HN 0.330 nan 8.280 nan 0.000 0.538 207 V N 6.346 125.749 119.914 -0.852 0.000 2.656 207 V HA 0.171 4.292 4.120 0.001 0.000 0.307 207 V C 0.517 176.182 176.094 -0.714 0.000 1.051 207 V CA -0.833 61.203 62.300 -0.440 0.000 0.893 207 V CB 1.846 33.690 31.823 0.035 0.000 0.999 207 V HN 0.864 nan 8.190 nan 0.000 0.426 208 E N 2.780 122.812 120.200 -0.279 0.000 2.114 208 E HA -0.187 4.164 4.350 0.001 0.000 0.199 208 E C 0.483 177.051 176.600 -0.054 0.000 1.008 208 E CA 1.400 57.742 56.400 -0.095 0.000 0.810 208 E CB -0.039 29.669 29.700 0.014 0.000 0.739 208 E HN 0.784 nan 8.360 nan 0.000 0.456 209 K N -2.405 117.972 120.400 -0.038 0.000 2.482 209 K HA 0.578 4.898 4.320 0.001 0.000 0.251 209 K C 0.452 177.075 176.600 0.039 0.000 0.936 209 K CA -0.252 56.047 56.287 0.020 0.000 0.791 209 K CB 2.191 34.711 32.500 0.034 0.000 1.213 209 K HN 0.008 nan 8.250 nan 0.000 0.428 210 G N 1.887 110.725 108.800 0.064 0.000 2.176 210 G HA2 -0.321 3.639 3.960 0.001 0.000 0.232 210 G HA3 -0.321 3.639 3.960 0.001 0.000 0.232 210 G C 0.322 175.266 174.900 0.074 0.000 0.986 210 G CA 0.169 45.306 45.100 0.061 0.000 0.643 210 G HN 0.659 nan 8.290 nan 0.000 0.522 211 F N 1.760 121.676 119.950 -0.056 0.000 2.154 211 F HA -0.046 4.481 4.527 0.001 0.000 0.301 211 F C 2.431 178.235 175.800 0.008 0.000 1.087 211 F CA 2.537 60.508 58.000 -0.049 0.000 1.274 211 F CB -0.000 38.937 39.000 -0.105 0.000 1.009 211 F HN 0.428 nan 8.300 nan 0.000 0.485 212 E N -0.131 120.118 120.200 0.081 0.000 2.130 212 E HA -0.287 4.064 4.350 0.001 0.000 0.196 212 E C 2.215 178.753 176.600 -0.103 0.000 0.998 212 E CA 1.620 58.016 56.400 -0.007 0.000 0.806 212 E CB -0.287 29.441 29.700 0.047 0.000 0.738 212 E HN 0.510 nan 8.360 nan 0.000 0.459 213 R N 0.265 120.712 120.500 -0.089 0.000 2.093 213 R HA 0.021 4.362 4.340 0.001 0.000 0.224 213 R C 2.432 178.649 176.300 -0.138 0.000 1.101 213 R CA 0.625 56.674 56.100 -0.085 0.000 0.979 213 R CB -0.138 30.138 30.300 -0.040 0.000 0.877 213 R HN 0.152 nan 8.270 nan 0.000 0.441 214 I N 0.090 120.530 120.570 -0.218 0.000 2.163 214 I HA -0.287 3.883 4.170 0.001 0.000 0.243 214 I C 2.066 177.999 176.117 -0.307 0.000 1.085 214 I CA 1.244 62.386 61.300 -0.263 0.000 1.347 214 I CB -0.256 37.521 38.000 -0.372 0.000 1.044 214 I HN -0.012 nan 8.210 nan 0.000 0.408 215 V N 0.930 120.592 119.914 -0.419 0.000 2.307 215 V HA -0.276 3.844 4.120 0.001 0.000 0.245 215 V C 2.705 178.692 176.094 -0.177 0.000 1.045 215 V CA 2.033 64.147 62.300 -0.310 0.000 1.024 215 V CB -0.950 30.698 31.823 -0.292 0.000 0.651 215 V HN 0.494 nan 8.190 nan 0.000 0.449 216 A N 0.429 123.163 122.820 -0.144 0.000 1.933 216 A HA -0.091 4.229 4.320 0.001 0.000 0.218 216 A C 2.288 179.821 177.584 -0.086 0.000 1.175 216 A CA 1.864 53.844 52.037 -0.096 0.000 0.628 216 A CB -1.072 17.884 19.000 -0.074 0.000 0.814 216 A HN 0.565 nan 8.150 nan 0.000 0.444 217 G N -1.931 106.814 108.800 -0.092 0.000 2.744 217 G HA2 0.123 4.083 3.960 0.001 0.000 0.211 217 G HA3 0.123 4.083 3.960 0.001 0.000 0.211 217 G C 0.500 175.354 174.900 -0.076 0.000 1.143 217 G CA 0.836 45.891 45.100 -0.074 0.000 0.788 217 G HN 0.570 nan 8.290 nan 0.000 0.534 218 C N 1.699 120.943 119.300 -0.092 0.000 2.281 218 C HA 0.627 5.088 4.460 0.001 0.000 0.323 218 C C -1.425 173.515 174.990 -0.083 0.000 1.270 218 C CA -2.203 56.763 59.018 -0.087 0.000 1.559 218 C CB 1.587 29.264 27.740 -0.105 0.000 2.239 218 C HN 0.167 nan 8.230 nan 0.000 0.488 219 P HA 0.059 nan 4.420 nan 0.000 0.245 219 P C 0.068 177.323 177.300 -0.075 0.000 1.212 219 P CA 0.765 63.826 63.100 -0.066 0.000 0.774 219 P CB -0.267 31.402 31.700 -0.051 0.000 0.999 220 V N -5.760 114.104 119.914 -0.084 0.000 3.141 220 V HA 0.725 4.845 4.120 0.001 0.000 0.312 220 V C -3.127 172.891 176.094 -0.128 0.000 1.157 220 V CA -3.396 58.844 62.300 -0.100 0.000 1.041 220 V CB 1.308 33.087 31.823 -0.072 0.000 1.071 220 V HN -0.372 nan 8.190 nan 0.000 0.441 221 P HA 0.345 nan 4.420 nan 0.000 0.266 221 P C -0.691 176.555 177.300 -0.089 0.000 1.195 221 P CA 0.366 63.327 63.100 -0.232 0.000 0.768 221 P CB 0.254 31.626 31.700 -0.547 0.000 0.838 222 I N 2.561 123.101 120.570 -0.049 0.000 2.441 222 I HA 0.341 4.512 4.170 0.001 0.000 0.295 222 I C -0.302 175.866 176.117 0.086 0.000 0.994 222 I CA -0.949 60.356 61.300 0.009 0.000 1.144 222 I CB 1.990 39.975 38.000 -0.025 0.000 1.314 222 I HN -0.016 nan 8.210 nan 0.000 0.445 223 V N 6.448 126.414 119.914 0.087 0.000 2.680 223 V HA 0.466 4.586 4.120 0.001 0.000 0.309 223 V C -0.132 175.976 176.094 0.024 0.000 1.052 223 V CA -0.679 61.668 62.300 0.079 0.000 0.908 223 V CB 2.294 34.162 31.823 0.075 0.000 1.001 223 V HN 0.570 nan 8.190 nan 0.000 0.431 224 I N 1.943 122.519 120.570 0.010 0.000 2.488 224 I HA 0.914 5.085 4.170 0.001 0.000 0.299 224 I C 0.302 176.355 176.117 -0.108 0.000 0.984 224 I CA -0.326 60.946 61.300 -0.047 0.000 1.250 224 I CB 1.562 39.540 38.000 -0.036 0.000 1.389 224 I HN 0.608 nan 8.210 nan 0.000 0.488 225 A N 3.958 126.644 122.820 -0.223 0.000 2.316 225 A HA 0.587 4.907 4.320 0.001 0.000 0.284 225 A C 1.251 178.817 177.584 -0.030 0.000 1.115 225 A CA -0.014 51.908 52.037 -0.191 0.000 0.812 225 A CB 0.656 19.380 19.000 -0.460 0.000 1.064 225 A HN 1.062 nan 8.150 nan 0.000 0.489 226 G N 0.811 109.632 108.800 0.035 0.000 2.408 226 G HA2 0.385 4.345 3.960 0.001 0.000 0.217 226 G HA3 0.385 4.345 3.960 0.001 0.000 0.217 226 G C 1.177 176.152 174.900 0.125 0.000 1.150 226 G CA 0.984 46.118 45.100 0.056 0.000 0.776 226 G HN 2.321 nan 8.290 nan 0.000 0.542 227 G N 0.016 108.952 108.800 0.227 0.000 2.750 227 G HA2 -0.176 3.784 3.960 0.001 0.000 0.228 227 G HA3 -0.176 3.784 3.960 0.001 0.000 0.228 227 G C 0.141 175.118 174.900 0.130 0.000 1.367 227 G CA 0.074 45.324 45.100 0.249 0.000 0.871 227 G HN 1.082 nan 8.290 nan 0.000 0.560 228 K N -0.173 120.284 120.400 0.096 0.000 2.397 228 K HA 0.479 4.800 4.320 0.001 0.000 0.265 228 K C 0.469 177.074 176.600 0.009 0.000 0.982 228 K CA 0.118 56.434 56.287 0.049 0.000 0.931 228 K CB 0.465 32.990 32.500 0.041 0.000 0.943 228 K HN 0.569 nan 8.250 nan 0.000 0.501 229 K N 2.140 122.528 120.400 -0.019 0.000 2.472 229 K HA 0.061 4.382 4.320 0.001 0.000 0.280 229 K C -1.026 175.558 176.600 -0.027 0.000 1.028 229 K CA 0.471 56.731 56.287 -0.045 0.000 1.045 229 K CB -0.135 32.334 32.500 -0.052 0.000 0.902 229 K HN 0.605 nan 8.250 nan 0.000 0.478 230 L N 6.313 127.514 121.223 -0.036 0.000 2.303 230 L HA 0.551 4.891 4.340 0.001 0.000 0.266 230 L C -2.045 174.802 176.870 -0.039 0.000 1.011 230 L CA -2.836 51.986 54.840 -0.031 0.000 0.818 230 L CB 1.861 43.901 42.059 -0.031 0.000 1.326 230 L HN 0.562 nan 8.230 nan 0.000 0.435 231 P HA 0.024 nan 4.420 nan 0.000 0.265 231 P C -0.102 177.160 177.300 -0.063 0.000 1.193 231 P CA 0.039 63.120 63.100 -0.031 0.000 0.765 231 P CB 0.658 32.336 31.700 -0.037 0.000 0.823 232 E N 1.879 122.049 120.200 -0.052 0.000 2.114 232 E HA -0.242 4.108 4.350 0.001 0.000 0.199 232 E C 1.902 178.434 176.600 -0.114 0.000 1.008 232 E CA 1.468 57.788 56.400 -0.135 0.000 0.810 232 E CB -0.287 29.212 29.700 -0.334 0.000 0.739 232 E HN 0.367 nan 8.360 nan 0.000 0.456 233 R N 0.447 120.837 120.500 -0.183 0.000 2.092 233 R HA -0.112 4.228 4.340 0.001 0.000 0.231 233 R C 1.857 178.025 176.300 -0.219 0.000 1.119 233 R CA 1.332 57.205 56.100 -0.377 0.000 0.970 233 R CB 0.041 29.777 30.300 -0.940 0.000 0.864 233 R HN 0.227 nan 8.270 nan 0.000 0.440 234 E N -0.192 119.908 120.200 -0.166 0.000 2.106 234 E HA -0.150 4.200 4.350 0.001 0.000 0.192 234 E C 1.916 178.463 176.600 -0.088 0.000 0.984 234 E CA 1.042 57.375 56.400 -0.111 0.000 0.806 234 E CB -0.057 29.595 29.700 -0.080 0.000 0.750 234 E HN 0.407 nan 8.360 nan 0.000 0.458 235 A N 1.189 123.956 122.820 -0.087 0.000 1.908 235 A HA -0.176 4.145 4.320 0.001 0.000 0.218 235 A C 2.168 179.705 177.584 -0.078 0.000 1.181 235 A CA 1.134 53.123 52.037 -0.080 0.000 0.627 235 A CB -0.635 18.314 19.000 -0.086 0.000 0.818 235 A HN 0.145 nan 8.150 nan 0.000 0.445 236 L N -0.895 120.287 121.223 -0.069 0.000 2.141 236 L HA -0.138 4.202 4.340 0.001 0.000 0.209 236 L C 2.668 179.535 176.870 -0.004 0.000 1.094 236 L CA 1.006 55.830 54.840 -0.027 0.000 0.763 236 L CB -0.488 41.577 42.059 0.009 0.000 0.908 236 L HN 0.365 nan 8.230 nan 0.000 0.437 237 E N 0.192 120.364 120.200 -0.046 0.000 2.031 237 E HA -0.282 4.068 4.350 0.001 0.000 0.193 237 E C 2.149 178.716 176.600 -0.055 0.000 0.994 237 E CA 1.520 57.901 56.400 -0.032 0.000 0.800 237 E CB -0.223 29.434 29.700 -0.072 0.000 0.752 237 E HN 0.421 nan 8.360 nan 0.000 0.447 238 M N 0.231 119.743 119.600 -0.148 0.000 2.089 238 M HA -0.260 4.221 4.480 0.001 0.000 0.257 238 M C 2.463 178.519 176.300 -0.407 0.000 1.071 238 M CA 1.828 56.920 55.300 -0.347 0.000 1.096 238 M CB -0.239 32.227 32.600 -0.223 0.000 1.330 238 M HN 0.195 nan 8.290 nan 0.000 0.403 239 C N -0.737 118.440 119.300 -0.204 0.000 2.413 239 C HA -0.216 4.245 4.460 0.001 0.000 0.276 239 C C 2.242 177.140 174.990 -0.155 0.000 1.236 239 C CA 1.002 59.916 59.018 -0.173 0.000 1.735 239 C CB -1.667 26.024 27.740 -0.081 0.000 2.031 239 C HN 0.897 nan 8.230 nan 0.000 0.474 240 W N 1.266 122.446 121.300 -0.200 0.000 2.335 240 W HA -0.200 4.461 4.660 0.001 0.000 0.311 240 W C 2.543 178.962 176.519 -0.167 0.000 1.213 240 W CA 1.707 58.965 57.345 -0.145 0.000 1.274 240 W CB -0.340 29.059 29.460 -0.101 0.000 1.148 240 W HN 0.295 nan 8.180 nan 0.000 0.498 241 Q N 0.208 120.013 119.800 0.010 0.000 2.030 241 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 241 Q C 2.391 178.185 176.000 -0.344 0.000 0.986 241 Q CA 2.145 57.862 55.803 -0.143 0.000 0.843 241 Q CB -1.556 27.031 28.738 -0.251 0.000 0.904 241 Q HN 0.439 nan 8.270 nan 0.000 0.420 242 A N 1.194 123.675 122.820 -0.564 0.000 1.883 242 A HA -0.177 4.143 4.320 0.001 0.000 0.217 242 A C 2.106 179.595 177.584 -0.158 0.000 1.186 242 A CA 1.418 53.196 52.037 -0.432 0.000 0.624 242 A CB -0.574 18.126 19.000 -0.499 0.000 0.822 242 A HN 0.274 nan 8.150 nan 0.000 0.444 243 I N 0.403 120.819 120.570 -0.256 0.000 2.163 243 I HA -0.225 3.945 4.170 0.001 0.000 0.243 243 I C 2.193 178.132 176.117 -0.297 0.000 1.085 243 I CA 2.209 63.362 61.300 -0.245 0.000 1.347 243 I CB -1.575 36.242 38.000 -0.305 0.000 1.044 243 I HN 0.443 nan 8.210 nan 0.000 0.408 244 D N 0.634 120.715 120.400 -0.531 0.000 2.182 244 D HA -0.224 4.417 4.640 0.001 0.000 0.201 244 D C 1.899 178.064 176.300 -0.225 0.000 0.986 244 D CA 1.222 54.882 54.000 -0.566 0.000 0.847 244 D CB 0.036 40.195 40.800 -1.069 0.000 0.942 244 D HN 0.391 nan 8.370 nan 0.000 0.467 245 Q N -1.430 118.326 119.800 -0.074 0.000 2.280 245 Q HA 0.296 4.636 4.340 0.001 0.000 0.202 245 Q C 0.919 176.994 176.000 0.125 0.000 0.903 245 Q CA 0.384 56.250 55.803 0.105 0.000 0.948 245 Q CB 0.887 29.819 28.738 0.324 0.000 1.058 245 Q HN 0.392 nan 8.270 nan 0.000 0.493 246 G N 0.070 108.899 108.800 0.048 0.000 2.184 246 G HA2 -0.232 3.728 3.960 0.001 0.000 0.206 246 G HA3 -0.232 3.728 3.960 0.001 0.000 0.206 246 G C 0.282 175.207 174.900 0.042 0.000 0.995 246 G CA -0.273 44.835 45.100 0.014 0.000 0.651 246 G HN 0.495 nan 8.290 nan 0.000 0.511 247 A N 0.400 123.313 122.820 0.155 0.000 2.520 247 A HA 0.605 4.926 4.320 0.001 0.000 0.235 247 A C 1.429 179.035 177.584 0.035 0.000 1.065 247 A CA 1.332 53.458 52.037 0.147 0.000 0.764 247 A CB 0.362 19.489 19.000 0.212 0.000 1.002 247 A HN 0.981 nan 8.150 nan 0.000 0.502 248 S N 0.338 116.063 115.700 0.042 0.000 2.605 248 S HA 0.458 4.928 4.470 0.001 0.000 0.217 248 S C 0.689 175.384 174.600 0.159 0.000 0.958 248 S CA 0.545 58.778 58.200 0.055 0.000 0.919 248 S CB -0.304 62.873 63.200 -0.039 0.000 0.780 248 S HN 1.646 nan 8.310 nan 0.000 0.507 249 G N 0.531 109.379 108.800 0.080 0.000 2.321 249 G HA2 0.388 4.348 3.960 0.001 0.000 0.298 249 G HA3 0.388 4.348 3.960 0.001 0.000 0.298 249 G C -1.569 173.325 174.900 -0.011 0.000 1.385 249 G CA -0.188 44.924 45.100 0.021 0.000 0.856 249 G HN 0.601 nan 8.290 nan 0.000 0.584 250 V N -2.221 117.665 119.914 -0.047 0.000 2.962 250 V HA 0.907 5.027 4.120 0.001 0.000 0.313 250 V C -1.539 174.538 176.094 -0.028 0.000 1.099 250 V CA -0.742 61.532 62.300 -0.044 0.000 0.971 250 V CB 2.337 34.121 31.823 -0.063 0.000 1.028 250 V HN 0.911 nan 8.190 nan 0.000 0.430 251 D N 3.919 124.308 120.400 -0.019 0.000 2.378 251 D HA 0.431 5.072 4.640 0.001 0.000 0.265 251 D C -0.560 175.764 176.300 0.040 0.000 1.229 251 D CA -0.247 53.759 54.000 0.010 0.000 0.914 251 D CB 1.092 41.887 40.800 -0.009 0.000 1.140 251 D HN 0.709 nan 8.370 nan 0.000 0.516 252 M N 1.502 121.136 119.600 0.057 0.000 2.274 252 M HA 0.515 4.995 4.480 0.001 0.000 0.344 252 M C 1.116 177.501 176.300 0.142 0.000 1.161 252 M CA -0.058 55.279 55.300 0.062 0.000 1.126 252 M CB 1.979 34.587 32.600 0.012 0.000 1.522 252 M HN 0.427 nan 8.290 nan 0.000 0.461 253 G N 0.918 109.778 108.800 0.100 0.000 2.477 253 G HA2 0.173 4.133 3.960 0.001 0.000 0.197 253 G HA3 0.173 4.133 3.960 0.001 0.000 0.197 253 G C 1.021 175.447 174.900 -0.790 0.000 1.860 253 G CA -0.235 44.953 45.100 0.147 0.000 0.714 253 G HN 0.664 nan 8.290 nan 0.000 0.782 254 R N 0.705 120.673 120.500 -0.886 0.000 2.113 254 R HA -0.105 4.236 4.340 0.001 0.000 0.244 254 R C 2.073 178.005 176.300 -0.613 0.000 1.142 254 R CA 1.582 57.066 56.100 -1.026 0.000 0.953 254 R CB -0.421 29.652 30.300 -0.378 0.000 0.860 254 R HN 0.246 nan 8.270 nan 0.000 0.438 255 N N 0.379 118.887 118.700 -0.320 0.000 2.519 255 N HA -0.100 4.641 4.740 0.001 0.000 0.186 255 N C 1.536 176.944 175.510 -0.170 0.000 1.062 255 N CA 1.043 53.978 53.050 -0.191 0.000 0.910 255 N CB 0.117 38.537 38.487 -0.111 0.000 0.958 255 N HN 0.338 nan 8.380 nan 0.000 0.445 256 I N -0.691 119.751 120.570 -0.213 0.000 3.132 256 I HA -0.067 4.103 4.170 0.001 0.000 0.255 256 I C 1.581 177.664 176.117 -0.057 0.000 1.118 256 I CA 0.137 61.388 61.300 -0.083 0.000 1.463 256 I CB -0.213 37.800 38.000 0.021 0.000 1.356 256 I HN -0.082 nan 8.210 nan 0.000 0.463 257 F N 0.755 120.711 119.950 0.010 0.000 2.604 257 F HA 0.047 4.574 4.527 0.001 0.000 0.298 257 F C 1.912 177.693 175.800 -0.032 0.000 1.131 257 F CA 0.660 58.648 58.000 -0.021 0.000 1.457 257 F CB -1.001 37.978 39.000 -0.034 0.000 1.095 257 F HN 0.047 nan 8.300 nan 0.000 0.574 258 Q N 0.453 120.185 119.800 -0.113 0.000 2.282 258 Q HA 0.141 4.482 4.340 0.001 0.000 0.206 258 Q C 0.787 176.767 176.000 -0.034 0.000 0.878 258 Q CA -0.075 55.708 55.803 -0.033 0.000 0.944 258 Q CB 0.373 29.047 28.738 -0.105 0.000 1.100 258 Q HN 0.409 nan 8.270 nan 0.000 0.509 259 S N 0.196 115.876 115.700 -0.033 0.000 2.603 259 S HA 0.008 4.478 4.470 0.001 0.000 0.268 259 S C 0.611 175.205 174.600 -0.010 0.000 1.317 259 S CA -0.507 57.696 58.200 0.005 0.000 1.012 259 S CB 0.818 64.041 63.200 0.038 0.000 0.926 259 S HN 0.105 nan 8.310 nan 0.000 0.539 260 D N 0.729 121.109 120.400 -0.034 0.000 2.312 260 D HA 0.017 4.658 4.640 0.001 0.000 0.211 260 D C 0.061 176.017 176.300 -0.574 0.000 0.964 260 D CA 1.037 54.868 54.000 -0.281 0.000 0.877 260 D CB -0.055 40.544 40.800 -0.335 0.000 0.924 260 D HN 0.615 nan 8.370 nan 0.000 0.515 261 H N -0.433 118.703 119.070 0.109 0.000 2.380 261 H HA 0.154 4.711 4.556 0.001 0.000 0.231 261 H C -1.701 173.700 175.328 0.123 0.000 1.415 261 H CA -1.214 54.884 56.048 0.083 0.000 1.433 261 H CB 1.597 31.364 29.762 0.009 0.000 1.544 261 H HN 0.035 nan 8.280 nan 0.000 0.503 262 P HA -0.140 nan 4.420 nan 0.000 0.215 262 P C 1.640 178.980 177.300 0.067 0.000 1.153 262 P CA 0.664 63.817 63.100 0.088 0.000 0.853 262 P CB 0.546 32.279 31.700 0.055 0.000 0.788 263 V N 0.661 120.585 119.914 0.018 0.000 2.427 263 V HA -0.195 3.925 4.120 0.001 0.000 0.248 263 V C 2.846 178.889 176.094 -0.085 0.000 1.051 263 V CA 2.056 64.287 62.300 -0.115 0.000 1.048 263 V CB -1.679 30.028 31.823 -0.195 0.000 0.666 263 V HN 0.103 nan 8.190 nan 0.000 0.456 264 A N -0.340 122.499 122.820 0.031 0.000 1.877 264 A HA -0.271 4.049 4.320 0.001 0.000 0.216 264 A C 2.174 179.899 177.584 0.235 0.000 1.186 264 A CA 2.344 54.432 52.037 0.085 0.000 0.620 264 A CB -0.596 18.404 19.000 -0.001 0.000 0.822 264 A HN 0.441 nan 8.150 nan 0.000 0.443 265 M N -0.191 119.589 119.600 0.300 0.000 2.082 265 M HA -0.169 4.312 4.480 0.001 0.000 0.258 265 M C 2.093 178.437 176.300 0.074 0.000 1.069 265 M CA 1.950 57.333 55.300 0.138 0.000 1.102 265 M CB -0.698 31.929 32.600 0.044 0.000 1.336 265 M HN 0.453 nan 8.290 nan 0.000 0.404 266 M N -0.917 118.721 119.600 0.063 0.000 2.159 266 M HA -0.234 4.246 4.480 0.001 0.000 0.263 266 M C 2.021 178.363 176.300 0.070 0.000 1.063 266 M CA 1.651 56.989 55.300 0.063 0.000 1.110 266 M CB -0.475 32.168 32.600 0.072 0.000 1.374 266 M HN 0.211 nan 8.290 nan 0.000 0.411 267 K N 0.365 120.794 120.400 0.049 0.000 2.097 267 K HA -0.065 4.256 4.320 0.001 0.000 0.205 267 K C 2.137 178.798 176.600 0.101 0.000 1.050 267 K CA 1.353 57.681 56.287 0.070 0.000 0.938 267 K CB -0.233 32.285 32.500 0.029 0.000 0.718 267 K HN 0.281 nan 8.250 nan 0.000 0.442 268 A N 1.037 123.919 122.820 0.104 0.000 1.877 268 A HA -0.127 4.194 4.320 0.001 0.000 0.216 268 A C 2.370 180.007 177.584 0.088 0.000 1.186 268 A CA 1.431 53.532 52.037 0.107 0.000 0.620 268 A CB -0.724 18.346 19.000 0.116 0.000 0.822 268 A HN 0.063 nan 8.150 nan 0.000 0.443 269 V N 0.186 120.136 119.914 0.060 0.000 2.332 269 V HA -0.323 3.798 4.120 0.001 0.000 0.248 269 V C 2.660 178.777 176.094 0.039 0.000 1.055 269 V CA 2.217 64.538 62.300 0.034 0.000 1.038 269 V CB -0.922 30.912 31.823 0.018 0.000 0.651 269 V HN 0.610 nan 8.190 nan 0.000 0.450 270 Q N -0.420 119.430 119.800 0.083 0.000 2.124 270 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 270 Q C 2.463 178.529 176.000 0.110 0.000 0.977 270 Q CA 1.782 57.656 55.803 0.119 0.000 0.850 270 Q CB -0.368 28.481 28.738 0.185 0.000 0.901 270 Q HN 0.694 nan 8.270 nan 0.000 0.429 271 A N 0.422 123.346 122.820 0.173 0.000 1.877 271 A HA -0.143 4.178 4.320 0.001 0.000 0.216 271 A C 2.355 180.034 177.584 0.159 0.000 1.186 271 A CA 1.406 53.591 52.037 0.247 0.000 0.620 271 A CB -0.762 18.364 19.000 0.209 0.000 0.822 271 A HN 0.207 nan 8.150 nan 0.000 0.443 272 V N -0.507 119.474 119.914 0.112 0.000 2.287 272 V HA -0.242 3.878 4.120 0.001 0.000 0.248 272 V C 2.535 178.617 176.094 -0.021 0.000 1.053 272 V CA 2.166 64.523 62.300 0.095 0.000 1.027 272 V CB -0.753 31.127 31.823 0.095 0.000 0.646 272 V HN 0.371 nan 8.190 nan 0.000 0.447 273 V N -1.049 118.801 119.914 -0.106 0.000 2.407 273 V HA -0.133 3.987 4.120 0.001 0.000 0.245 273 V C 2.205 178.087 176.094 -0.354 0.000 1.041 273 V CA 1.714 63.858 62.300 -0.260 0.000 1.040 273 V CB -0.626 30.986 31.823 -0.351 0.000 0.671 273 V HN 0.614 nan 8.190 nan 0.000 0.455 274 H N -1.692 117.253 119.070 -0.209 0.000 2.604 274 H HA 0.198 4.755 4.556 0.001 0.000 0.273 274 H C 1.291 176.427 175.328 -0.320 0.000 0.971 274 H CA 0.827 56.668 56.048 -0.346 0.000 1.249 274 H CB 0.426 29.832 29.762 -0.594 0.000 1.449 274 H HN 0.480 nan 8.280 nan 0.000 0.512 275 H N 0.290 119.442 119.070 0.135 0.000 2.592 275 H HA 0.151 4.707 4.556 0.001 0.000 0.279 275 H C 0.341 175.718 175.328 0.081 0.000 1.089 275 H CA -0.314 55.795 56.048 0.100 0.000 1.150 275 H CB 0.491 30.312 29.762 0.097 0.000 1.575 275 H HN 0.177 nan 8.280 nan 0.000 0.547 276 N N 1.270 120.055 118.700 0.142 0.000 2.713 276 N HA -0.169 4.571 4.740 0.001 0.000 0.251 276 N C -0.043 175.587 175.510 0.200 0.000 1.117 276 N CA 0.717 53.845 53.050 0.130 0.000 0.770 276 N CB -0.546 38.007 38.487 0.110 0.000 1.137 276 N HN 0.438 nan 8.380 nan 0.000 0.566 277 E N 0.773 121.099 120.200 0.211 0.000 2.436 277 E HA 0.043 4.394 4.350 0.001 0.000 0.262 277 E C 0.928 177.702 176.600 0.290 0.000 1.063 277 E CA 0.354 56.878 56.400 0.207 0.000 0.944 277 E CB 0.464 30.270 29.700 0.176 0.000 0.950 277 E HN 0.393 nan 8.360 nan 0.000 0.444 278 T N -1.417 113.241 114.554 0.174 0.000 2.882 278 T HA 0.402 4.752 4.350 0.001 0.000 0.287 278 T C 1.321 175.989 174.700 -0.053 0.000 1.014 278 T CA -0.228 61.873 62.100 0.001 0.000 1.049 278 T CB 1.364 70.166 68.868 -0.110 0.000 1.001 278 T HN 0.384 nan 8.240 nan 0.000 0.525 279 A N 1.575 124.211 122.820 -0.307 0.000 1.917 279 A HA -0.162 4.159 4.320 0.001 0.000 0.219 279 A C 2.049 179.605 177.584 -0.047 0.000 1.182 279 A CA 2.027 53.976 52.037 -0.148 0.000 0.633 279 A CB -1.047 17.789 19.000 -0.274 0.000 0.819 279 A HN 0.923 nan 8.150 nan 0.000 0.448 280 D N -0.805 119.543 120.400 -0.086 0.000 2.084 280 D HA -0.105 4.535 4.640 0.001 0.000 0.196 280 D C 2.239 178.581 176.300 0.070 0.000 0.985 280 D CA 0.924 54.924 54.000 -0.001 0.000 0.826 280 D CB -0.360 40.414 40.800 -0.043 0.000 0.978 280 D HN 0.242 nan 8.370 nan 0.000 0.456 281 R N 0.862 121.384 120.500 0.038 0.000 2.103 281 R HA -0.083 4.257 4.340 0.001 0.000 0.242 281 R C 2.214 178.564 176.300 0.083 0.000 1.142 281 R CA 1.150 57.283 56.100 0.055 0.000 0.960 281 R CB -0.865 29.465 30.300 0.049 0.000 0.858 281 R HN 0.151 nan 8.270 nan 0.000 0.439 282 A N 0.286 123.168 122.820 0.102 0.000 1.908 282 A HA -0.231 4.090 4.320 0.001 0.000 0.218 282 A C 2.094 179.775 177.584 0.161 0.000 1.181 282 A CA 1.430 53.542 52.037 0.125 0.000 0.627 282 A CB -0.802 18.275 19.000 0.128 0.000 0.818 282 A HN 0.416 nan 8.150 nan 0.000 0.445 283 Y N 0.704 121.033 120.300 0.048 0.000 2.242 283 Y HA -0.144 4.407 4.550 0.001 0.000 0.291 283 Y C 2.214 178.190 175.900 0.127 0.000 1.137 283 Y CA 2.018 60.171 58.100 0.087 0.000 1.181 283 Y CB -0.244 38.236 38.460 0.035 0.000 0.989 283 Y HN 0.501 nan 8.280 nan 0.000 0.527 284 E N -0.361 119.875 120.200 0.061 0.000 2.072 284 E HA -0.193 4.157 4.350 0.001 0.000 0.191 284 E C 2.206 178.765 176.600 -0.068 0.000 0.985 284 E CA 0.886 57.263 56.400 -0.038 0.000 0.801 284 E CB -0.297 29.411 29.700 0.014 0.000 0.750 284 E HN 0.336 nan 8.360 nan 0.000 0.452 285 L N 0.664 121.883 121.223 -0.006 0.000 2.012 285 L HA -0.234 4.106 4.340 0.001 0.000 0.210 285 L C 2.326 179.182 176.870 -0.023 0.000 1.073 285 L CA 1.910 56.748 54.840 -0.003 0.000 0.748 285 L CB -0.676 41.411 42.059 0.046 0.000 0.891 285 L HN 0.256 nan 8.230 nan 0.000 0.431 286 Y N 0.567 120.779 120.300 -0.146 0.000 2.128 286 Y HA -0.268 4.282 4.550 0.001 0.000 0.284 286 Y C 2.531 178.264 175.900 -0.278 0.000 1.154 286 Y CA 1.870 59.854 58.100 -0.194 0.000 1.149 286 Y CB -0.547 37.784 38.460 -0.215 0.000 0.976 286 Y HN 0.134 nan 8.280 nan 0.000 0.505 287 L N 0.086 121.006 121.223 -0.506 0.000 2.131 287 L HA -0.210 4.130 4.340 0.001 0.000 0.210 287 L C 2.365 178.988 176.870 -0.411 0.000 1.092 287 L CA 1.578 56.077 54.840 -0.568 0.000 0.759 287 L CB -0.797 41.014 42.059 -0.414 0.000 0.903 287 L HN 0.371 nan 8.230 nan 0.000 0.435 288 S N -1.599 113.933 115.700 -0.280 0.000 2.660 288 S HA 0.048 4.518 4.470 0.001 0.000 0.228 288 S C 0.346 174.816 174.600 -0.216 0.000 0.966 288 S CA 0.182 58.260 58.200 -0.204 0.000 0.940 288 S CB -0.206 62.918 63.200 -0.127 0.000 0.773 288 S HN 0.404 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.011 120.200 -0.315 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.194 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440