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 3g5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQSLSL TcTVTGYSIT SDFAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSGNTRY NPSLKSRISI TRDTSKNQFF LQLVTIEDTA TYYcVTAGRG DATA SEQUENCE FPYWGQGTLV TVSAAKTTPP SVYPLAPGCG DTTGSSVTLG cLVKGYFPES DATA SEQUENCE VTVTWNSGSL SSSVHTFPAL LQSGLYTMSS SVTVPSSTWP SETVTcSVAH DATA SEQUENCE PASSTTVDKK LEPSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.196 176.300 -0.174 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 V N 2.698 122.349 119.914 -0.437 0.000 2.483 2 V HA 0.508 4.627 4.120 -0.001 0.000 0.297 2 V C -0.465 175.494 176.094 -0.224 0.000 1.027 2 V CA -0.619 61.437 62.300 -0.407 0.000 0.855 2 V CB 1.712 33.019 31.823 -0.861 0.000 0.995 2 V HN 0.272 nan 8.190 nan 0.000 0.424 3 Q N 4.631 124.410 119.800 -0.035 0.000 2.274 3 Q HA 0.733 5.072 4.340 -0.001 0.000 0.260 3 Q C -1.426 174.629 176.000 0.092 0.000 0.974 3 Q CA -0.692 55.134 55.803 0.038 0.000 0.876 3 Q CB 2.843 31.604 28.738 0.039 0.000 1.297 3 Q HN 0.511 nan 8.270 nan 0.000 0.446 4 L N 1.346 122.637 121.223 0.115 0.000 2.408 4 L HA 0.498 4.837 4.340 -0.001 0.000 0.268 4 L C -0.494 176.423 176.870 0.078 0.000 0.986 4 L CA -0.392 54.517 54.840 0.116 0.000 0.820 4 L CB 2.135 44.291 42.059 0.161 0.000 1.303 4 L HN 0.530 nan 8.230 nan 0.000 0.411 5 Q N 1.974 121.796 119.800 0.037 0.000 2.271 5 Q HA 0.422 4.761 4.340 -0.001 0.000 0.268 5 Q C -1.492 174.518 176.000 0.018 0.000 1.021 5 Q CA -0.623 55.201 55.803 0.036 0.000 0.802 5 Q CB 2.099 30.859 28.738 0.037 0.000 1.282 5 Q HN 0.659 nan 8.270 nan 0.000 0.431 6 E N 1.723 121.948 120.200 0.041 0.000 2.277 6 E HA 0.565 4.915 4.350 -0.001 0.000 0.274 6 E C -0.796 175.847 176.600 0.071 0.000 1.022 6 E CA -0.560 55.890 56.400 0.084 0.000 0.853 6 E CB 1.692 31.478 29.700 0.142 0.000 1.086 6 E HN 0.594 nan 8.360 nan 0.000 0.397 7 S N -0.097 115.653 115.700 0.083 0.000 2.570 7 S HA 0.872 5.342 4.470 -0.001 0.000 0.270 7 S C -0.140 174.484 174.600 0.040 0.000 1.149 7 S CA -0.298 57.933 58.200 0.052 0.000 0.837 7 S CB 2.146 65.374 63.200 0.047 0.000 1.124 7 S HN 1.042 nan 8.310 nan 0.000 0.465 8 G N 0.475 109.281 108.800 0.010 0.000 2.368 8 G HA2 0.441 4.400 3.960 -0.001 0.000 0.302 8 G HA3 0.441 4.400 3.960 -0.001 0.000 0.302 8 G C -3.549 171.331 174.900 -0.033 0.000 1.329 8 G CA -0.836 44.253 45.100 -0.018 0.000 0.935 8 G HN 0.758 nan 8.290 nan 0.000 0.590 9 P HA 0.298 nan 4.420 nan 0.000 0.268 9 P C 0.669 177.938 177.300 -0.051 0.000 1.204 9 P CA 0.209 63.284 63.100 -0.043 0.000 0.768 9 P CB 1.043 32.715 31.700 -0.046 0.000 0.842 10 S N 1.187 116.872 115.700 -0.025 0.000 2.568 10 S HA 0.318 4.788 4.470 -0.001 0.000 0.232 10 S C 0.060 174.669 174.600 0.016 0.000 0.975 10 S CA -0.324 57.869 58.200 -0.012 0.000 0.949 10 S CB -0.310 62.887 63.200 -0.004 0.000 0.829 10 S HN 0.326 nan 8.310 nan 0.000 0.479 11 L N 1.128 122.363 121.223 0.019 0.000 2.476 11 L HA 0.753 5.092 4.340 -0.001 0.000 0.269 11 L C -1.669 175.224 176.870 0.038 0.000 0.965 11 L CA -0.515 54.363 54.840 0.063 0.000 0.845 11 L CB 2.119 44.242 42.059 0.106 0.000 1.259 11 L HN 0.029 nan 8.230 nan 0.000 0.403 12 V N 4.577 124.515 119.914 0.039 0.000 2.686 12 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 12 V C -0.288 175.817 176.094 0.019 0.000 1.065 12 V CA -0.932 61.372 62.300 0.007 0.000 0.894 12 V CB 2.108 33.912 31.823 -0.032 0.000 1.004 12 V HN 0.683 nan 8.190 nan 0.000 0.424 13 K N 4.273 124.676 120.400 0.005 0.000 2.237 13 K HA 0.391 4.710 4.320 -0.001 0.000 0.270 13 K C -2.554 174.039 176.600 -0.011 0.000 1.015 13 K CA -1.475 54.809 56.287 -0.005 0.000 0.949 13 K CB 0.686 33.179 32.500 -0.013 0.000 0.976 13 K HN 0.363 nan 8.250 nan 0.000 0.472 14 P HA -0.127 nan 4.420 nan 0.000 0.267 14 P C 0.061 177.350 177.300 -0.018 0.000 1.200 14 P CA 0.632 63.724 63.100 -0.014 0.000 0.772 14 P CB 0.641 32.330 31.700 -0.019 0.000 0.855 15 S N -0.660 115.030 115.700 -0.017 0.000 2.769 15 S HA -0.274 4.196 4.470 -0.001 0.000 0.264 15 S C 0.424 175.008 174.600 -0.027 0.000 1.288 15 S CA 1.072 59.260 58.200 -0.021 0.000 1.378 15 S CB -2.256 60.932 63.200 -0.020 0.000 1.702 15 S HN 0.603 nan 8.310 nan 0.000 0.656 16 Q N 0.966 120.748 119.800 -0.029 0.000 2.272 16 Q HA 0.662 5.001 4.340 -0.001 0.000 0.192 16 Q C -0.271 175.699 176.000 -0.049 0.000 1.059 16 Q CA -0.198 55.583 55.803 -0.037 0.000 1.084 16 Q CB 0.476 29.194 28.738 -0.035 0.000 1.139 16 Q HN 0.369 nan 8.270 nan 0.000 0.593 17 S N 0.743 116.405 115.700 -0.063 0.000 2.442 17 S HA 0.331 4.801 4.470 -0.001 0.000 0.297 17 S C -0.530 174.004 174.600 -0.109 0.000 1.131 17 S CA -0.638 57.511 58.200 -0.085 0.000 1.092 17 S CB 0.478 63.626 63.200 -0.088 0.000 0.998 17 S HN 0.390 nan 8.310 nan 0.000 0.478 18 L N 3.415 124.554 121.223 -0.140 0.000 2.397 18 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 18 L C -0.113 176.612 176.870 -0.242 0.000 1.148 18 L CA 0.291 55.008 54.840 -0.205 0.000 0.825 18 L CB 1.057 42.951 42.059 -0.276 0.000 1.117 18 L HN 0.574 nan 8.230 nan 0.000 0.456 19 S N 4.571 120.120 115.700 -0.250 0.000 2.546 19 S HA 0.761 5.230 4.470 -0.001 0.000 0.272 19 S C -1.010 173.438 174.600 -0.254 0.000 1.140 19 S CA -0.565 57.495 58.200 -0.233 0.000 0.920 19 S CB 1.253 64.361 63.200 -0.153 0.000 1.083 19 S HN 0.589 nan 8.310 nan 0.000 0.476 20 L N 1.808 122.850 121.223 -0.301 0.000 2.479 20 L HA 0.649 4.989 4.340 -0.001 0.000 0.255 20 L C -0.784 176.065 176.870 -0.034 0.000 1.026 20 L CA -0.752 53.946 54.840 -0.236 0.000 0.842 20 L CB 2.788 44.583 42.059 -0.440 0.000 1.444 20 L HN 0.509 nan 8.230 nan 0.000 0.409 21 T N 0.136 114.784 114.554 0.157 0.000 2.876 21 T HA 0.379 4.728 4.350 -0.001 0.000 0.289 21 T C -1.344 173.442 174.700 0.144 0.000 1.014 21 T CA -0.331 61.897 62.100 0.214 0.000 0.986 21 T CB 1.825 70.830 68.868 0.229 0.000 1.021 21 T HN 0.566 nan 8.240 nan 0.000 0.458 22 c N 2.976 121.466 118.600 -0.183 0.000 2.379 22 c HA 0.766 5.335 4.570 -0.001 0.000 0.323 22 c C -0.045 173.854 174.090 -0.319 0.000 1.262 22 c CA -0.158 55.927 56.329 -0.407 0.000 1.581 22 c CB 0.125 41.900 42.510 -1.225 0.000 2.221 22 c HN 0.914 nan 8.230 nan 0.000 0.497 23 T N 5.402 119.881 114.554 -0.126 0.000 2.809 23 T HA 0.453 4.802 4.350 -0.001 0.000 0.296 23 T C -0.445 174.259 174.700 0.007 0.000 1.015 23 T CA -0.217 61.851 62.100 -0.053 0.000 0.954 23 T CB 1.009 69.869 68.868 -0.014 0.000 0.950 23 T HN 0.575 nan 8.240 nan 0.000 0.450 24 V N 4.497 124.423 119.914 0.020 0.000 2.481 24 V HA 0.719 4.839 4.120 -0.001 0.000 0.286 24 V C 0.562 176.682 176.094 0.043 0.000 1.042 24 V CA -0.756 61.584 62.300 0.066 0.000 0.928 24 V CB 1.435 33.280 31.823 0.036 0.000 0.986 24 V HN 1.038 nan 8.190 nan 0.000 0.462 25 T N 0.020 114.613 114.554 0.066 0.000 2.886 25 T HA 0.683 5.032 4.350 -0.001 0.000 0.292 25 T C 0.499 175.240 174.700 0.068 0.000 1.012 25 T CA 0.029 62.159 62.100 0.050 0.000 0.982 25 T CB 1.657 70.545 68.868 0.033 0.000 1.018 25 T HN 1.766 nan 8.240 nan 0.000 0.451 26 G N 0.450 109.291 108.800 0.068 0.000 2.144 26 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 26 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 26 G C -0.340 174.672 174.900 0.187 0.000 0.988 26 G CA 0.176 45.324 45.100 0.080 0.000 0.659 26 G HN 1.335 nan 8.290 nan 0.000 0.522 27 Y N -0.568 119.744 120.300 0.020 0.000 2.661 27 Y HA 0.509 5.058 4.550 -0.001 0.000 0.339 27 Y C -0.599 175.307 175.900 0.009 0.000 1.186 27 Y CA -0.207 57.929 58.100 0.060 0.000 1.137 27 Y CB 0.953 39.521 38.460 0.179 0.000 1.354 27 Y HN 0.565 nan 8.280 nan 0.000 0.469 28 S N 4.390 120.013 115.700 -0.129 0.000 2.480 28 S HA 0.357 4.826 4.470 -0.001 0.000 0.286 28 S C 0.900 175.444 174.600 -0.094 0.000 1.180 28 S CA -0.435 57.686 58.200 -0.131 0.000 1.075 28 S CB 0.211 63.286 63.200 -0.209 0.000 0.996 28 S HN 0.701 nan 8.310 nan 0.000 0.487 29 I N 3.271 123.585 120.570 -0.427 0.000 3.334 29 I HA 0.104 4.273 4.170 -0.001 0.000 0.282 29 I C 1.426 177.315 176.117 -0.379 0.000 1.313 29 I CA 1.023 61.757 61.300 -0.943 0.000 1.396 29 I CB -0.584 36.731 38.000 -1.141 0.000 1.054 29 I HN 0.689 nan 8.210 nan 0.000 0.495 30 T N -3.360 111.116 114.554 -0.131 0.000 3.022 30 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 30 T C 1.622 176.402 174.700 0.133 0.000 1.060 30 T CA 0.612 62.719 62.100 0.011 0.000 1.013 30 T CB 0.133 68.986 68.868 -0.025 0.000 0.982 30 T HN 0.366 nan 8.240 nan 0.000 0.508 31 S N -0.077 115.656 115.700 0.054 0.000 2.505 31 S HA 0.306 4.775 4.470 -0.001 0.000 0.216 31 S C -0.164 174.282 174.600 -0.256 0.000 1.018 31 S CA -0.144 58.002 58.200 -0.089 0.000 0.911 31 S CB 0.032 63.082 63.200 -0.250 0.000 0.818 31 S HN 0.549 nan 8.310 nan 0.000 0.497 32 D N -1.496 118.804 120.400 -0.167 0.000 2.926 32 D HA 0.398 5.037 4.640 -0.001 0.000 0.282 32 D C -1.515 174.645 176.300 -0.234 0.000 1.201 32 D CA -0.218 53.398 54.000 -0.640 0.000 0.735 32 D CB 0.245 40.523 40.800 -0.871 0.000 1.257 32 D HN -0.016 nan 8.370 nan 0.000 0.428 33 F N -1.541 118.345 119.950 -0.108 0.000 2.183 33 F HA 0.132 4.658 4.527 -0.001 0.000 0.318 33 F C 0.264 175.851 175.800 -0.356 0.000 1.285 33 F CA -0.467 57.311 58.000 -0.371 0.000 0.912 33 F CB -1.357 37.128 39.000 -0.859 0.000 4.135 33 F HN 0.427 nan 8.300 nan 0.000 0.137 34 A N -0.042 122.511 122.820 -0.444 0.000 2.304 34 A HA 0.714 5.033 4.320 -0.001 0.000 0.301 34 A C -1.431 175.655 177.584 -0.830 0.000 1.132 34 A CA -0.489 51.134 52.037 -0.690 0.000 0.819 34 A CB 0.615 18.889 19.000 -1.210 0.000 1.094 34 A HN 0.617 nan 8.150 nan 0.000 0.492 35 W N 2.007 123.083 121.300 -0.372 0.000 2.362 35 W HA 0.416 5.075 4.660 -0.001 0.000 0.316 35 W C -0.203 176.116 176.519 -0.335 0.000 1.024 35 W CA -0.351 56.621 57.345 -0.622 0.000 1.270 35 W CB 1.208 29.884 29.460 -1.308 0.000 1.273 35 W HN 0.615 nan 8.180 nan 0.000 0.424 36 N N 1.559 120.279 118.700 0.033 0.000 2.384 36 N HA 0.386 5.125 4.740 -0.001 0.000 0.301 36 N C -1.420 174.131 175.510 0.067 0.000 1.133 36 N CA -0.646 52.544 53.050 0.234 0.000 0.853 36 N CB 1.711 40.369 38.487 0.285 0.000 1.241 36 N HN 0.305 nan 8.380 nan 0.000 0.502 37 W N 1.446 122.896 121.300 0.249 0.000 2.475 37 W HA 0.577 5.237 4.660 -0.000 0.000 0.317 37 W C -0.176 176.367 176.519 0.040 0.000 1.046 37 W CA -0.452 56.989 57.345 0.160 0.000 1.215 37 W CB 0.933 30.486 29.460 0.154 0.000 1.335 37 W HN 0.176 nan 8.180 nan 0.000 0.471 38 I N 4.220 124.964 120.570 0.290 0.000 2.545 38 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 38 I C -0.171 176.067 176.117 0.202 0.000 1.040 38 I CA -1.300 60.117 61.300 0.195 0.000 1.068 38 I CB 1.715 39.789 38.000 0.124 0.000 1.251 38 I HN 0.391 nan 8.210 nan 0.000 0.424 39 R N 4.738 125.213 120.500 -0.041 0.000 2.711 39 R HA 0.636 4.975 4.340 -0.001 0.000 0.284 39 R C -1.096 174.996 176.300 -0.347 0.000 0.968 39 R CA -0.918 54.979 56.100 -0.339 0.000 0.924 39 R CB 1.870 31.618 30.300 -0.920 0.000 1.162 39 R HN 0.537 nan 8.270 nan 0.000 0.465 40 Q N 2.806 122.455 119.800 -0.252 0.000 2.348 40 Q HA 0.302 4.641 4.340 -0.001 0.000 0.265 40 Q C -1.360 174.487 176.000 -0.255 0.000 0.998 40 Q CA -0.748 54.963 55.803 -0.154 0.000 0.831 40 Q CB 0.932 29.736 28.738 0.111 0.000 1.251 40 Q HN 0.533 nan 8.270 nan 0.000 0.456 41 F N 3.921 123.886 119.950 0.026 0.000 2.440 41 F HA 0.317 4.843 4.527 -0.002 0.000 0.323 41 F C -1.677 174.152 175.800 0.048 0.000 1.192 41 F CA -1.969 56.048 58.000 0.030 0.000 1.252 41 F CB -0.092 38.925 39.000 0.029 0.000 1.214 41 F HN 0.490 nan 8.300 nan 0.000 0.578 42 P HA 0.198 nan 4.420 nan 0.000 0.268 42 P C 0.533 177.927 177.300 0.157 0.000 1.204 42 P CA 0.880 64.085 63.100 0.176 0.000 0.768 42 P CB 0.620 32.421 31.700 0.169 0.000 0.842 43 G N 2.902 111.772 108.800 0.117 0.000 2.195 43 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.246 43 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.246 43 G C 0.758 175.715 174.900 0.095 0.000 0.984 43 G CA 0.218 45.375 45.100 0.094 0.000 0.633 43 G HN 0.509 nan 8.290 nan 0.000 0.525 44 N N -1.752 117.018 118.700 0.117 0.000 2.980 44 N HA -0.122 4.617 4.740 -0.001 0.000 0.213 44 N C 0.462 176.033 175.510 0.100 0.000 0.892 44 N CA 1.593 54.696 53.050 0.090 0.000 1.025 44 N CB -0.810 37.707 38.487 0.050 0.000 1.030 44 N HN 0.602 nan 8.380 nan 0.000 0.585 45 K N 1.298 121.793 120.400 0.159 0.000 2.436 45 K HA 0.227 4.547 4.320 -0.001 0.000 0.275 45 K C 0.698 177.429 176.600 0.219 0.000 0.999 45 K CA 0.157 56.556 56.287 0.187 0.000 0.980 45 K CB 0.425 33.059 32.500 0.223 0.000 0.919 45 K HN 0.263 nan 8.250 nan 0.000 0.484 46 L N 1.578 122.890 121.223 0.148 0.000 2.325 46 L HA 0.361 4.701 4.340 -0.001 0.000 0.278 46 L C 0.297 177.261 176.870 0.156 0.000 1.023 46 L CA -0.471 54.426 54.840 0.094 0.000 0.811 46 L CB 1.468 43.554 42.059 0.046 0.000 1.249 46 L HN 0.580 nan 8.230 nan 0.000 0.431 47 E N 1.958 122.222 120.200 0.107 0.000 2.241 47 E HA 0.137 4.486 4.350 -0.001 0.000 0.263 47 E C -1.713 174.992 176.600 0.175 0.000 0.882 47 E CA -0.763 55.748 56.400 0.185 0.000 0.769 47 E CB 1.451 31.308 29.700 0.261 0.000 1.185 47 E HN 0.491 nan 8.360 nan 0.000 0.415 48 W N 7.045 128.383 121.300 0.064 0.000 2.304 48 W HA 0.165 4.825 4.660 -0.000 0.000 0.313 48 W C 0.143 176.740 176.519 0.131 0.000 1.323 48 W CA 0.040 57.431 57.345 0.077 0.000 1.223 48 W CB 0.651 30.145 29.460 0.056 0.000 1.237 48 W HN 0.720 nan 8.180 nan 0.000 0.535 49 M N 4.608 123.953 119.600 -0.426 0.000 2.557 49 M HA 0.346 4.825 4.480 -0.001 0.000 0.262 49 M C 1.080 176.910 176.300 -0.783 0.000 1.168 49 M CA 1.252 56.328 55.300 -0.374 0.000 1.194 49 M CB -0.018 32.540 32.600 -0.071 0.000 1.311 49 M HN 0.557 nan 8.290 nan 0.000 0.489 50 G N -0.797 107.362 108.800 -1.068 0.000 2.322 50 G HA2 0.408 4.368 3.960 -0.001 0.000 0.295 50 G HA3 0.408 4.368 3.960 -0.001 0.000 0.295 50 G C -2.341 172.500 174.900 -0.099 0.000 1.369 50 G CA -0.724 43.917 45.100 -0.764 0.000 0.821 50 G HN 0.229 nan 8.290 nan 0.000 0.536 51 Y N -1.350 119.064 120.300 0.191 0.000 2.655 51 Y HA 0.868 5.418 4.550 -0.001 0.000 0.336 51 Y C -1.500 174.531 175.900 0.218 0.000 1.154 51 Y CA -2.545 55.725 58.100 0.283 0.000 1.055 51 Y CB 1.401 40.056 38.460 0.325 0.000 1.295 51 Y HN 0.888 nan 8.280 nan 0.000 0.465 52 I N 2.989 123.934 120.570 0.626 0.000 2.447 52 I HA 0.560 4.729 4.170 -0.001 0.000 0.287 52 I C -0.283 175.995 176.117 0.268 0.000 1.023 52 I CA -0.501 61.053 61.300 0.424 0.000 1.083 52 I CB 1.593 39.771 38.000 0.298 0.000 1.245 52 I HN 0.956 nan 8.210 nan 0.000 0.434 53 S N 5.370 121.179 115.700 0.183 0.000 2.634 53 S HA 0.107 4.576 4.470 -0.001 0.000 0.261 53 S C 1.072 175.736 174.600 0.107 0.000 1.271 53 S CA 0.063 58.272 58.200 0.015 0.000 0.985 53 S CB 0.500 63.644 63.200 -0.093 0.000 0.968 53 S HN 0.737 nan 8.310 nan 0.000 0.568 54 Y N -0.096 120.301 120.300 0.162 0.000 2.403 54 Y HA 0.041 4.591 4.550 -0.001 0.000 0.291 54 Y C 1.976 177.902 175.900 0.044 0.000 1.143 54 Y CA 0.816 58.994 58.100 0.131 0.000 1.257 54 Y CB -1.307 37.242 38.460 0.148 0.000 0.984 54 Y HN 0.610 nan 8.280 nan 0.000 0.550 55 S N -0.853 114.431 115.700 -0.693 0.000 2.593 55 S HA 0.414 4.884 4.470 -0.001 0.000 0.217 55 S C 1.689 176.191 174.600 -0.164 0.000 0.966 55 S CA 0.117 58.072 58.200 -0.409 0.000 0.914 55 S CB -0.316 62.573 63.200 -0.518 0.000 0.776 55 S HN 1.042 nan 8.310 nan 0.000 0.523 56 G N 1.218 109.965 108.800 -0.088 0.000 2.175 56 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 56 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 56 G C -0.290 174.631 174.900 0.034 0.000 0.982 56 G CA -0.236 44.867 45.100 0.005 0.000 0.641 56 G HN 0.612 nan 8.290 nan 0.000 0.527 57 N N 1.400 120.112 118.700 0.019 0.000 2.530 57 N HA 0.504 5.244 4.740 -0.001 0.000 0.273 57 N C 0.413 175.998 175.510 0.125 0.000 1.173 57 N CA 0.760 53.842 53.050 0.053 0.000 0.967 57 N CB 0.912 39.426 38.487 0.045 0.000 1.109 57 N HN 0.414 nan 8.380 nan 0.000 0.453 58 T N -0.632 113.926 114.554 0.007 0.000 2.895 58 T HA 0.611 4.961 4.350 -0.001 0.000 0.283 58 T C -0.161 174.318 174.700 -0.370 0.000 1.014 58 T CA -0.963 61.055 62.100 -0.136 0.000 1.037 58 T CB 1.475 70.162 68.868 -0.300 0.000 1.006 58 T HN 0.354 nan 8.240 nan 0.000 0.468 59 R N 0.964 121.133 120.500 -0.550 0.000 2.628 59 R HA 0.580 4.919 4.340 -0.001 0.000 0.288 59 R C -1.577 174.468 176.300 -0.427 0.000 0.980 59 R CA -0.754 55.032 56.100 -0.523 0.000 0.891 59 R CB 1.634 31.672 30.300 -0.437 0.000 1.188 59 R HN 0.610 nan 8.270 nan 0.000 0.450 60 Y N 0.398 120.651 120.300 -0.078 0.000 2.485 60 Y HA 0.319 4.868 4.550 -0.001 0.000 0.345 60 Y C 0.260 176.132 175.900 -0.048 0.000 0.998 60 Y CA -1.695 56.307 58.100 -0.164 0.000 1.059 60 Y CB 1.252 39.666 38.460 -0.076 0.000 1.234 60 Y HN 0.436 nan 8.280 nan 0.000 0.461 61 N N 3.513 122.236 118.700 0.039 0.000 2.475 61 N HA 0.116 4.855 4.740 -0.001 0.000 0.267 61 N C -2.047 173.558 175.510 0.159 0.000 1.169 61 N CA -1.650 51.516 53.050 0.194 0.000 0.947 61 N CB 1.418 39.985 38.487 0.134 0.000 1.061 61 N HN 0.286 nan 8.380 nan 0.000 0.466 62 P HA -0.164 nan 4.420 nan 0.000 0.217 62 P C 1.172 178.527 177.300 0.093 0.000 1.148 62 P CA 1.380 64.552 63.100 0.121 0.000 0.828 62 P CB 0.039 31.805 31.700 0.110 0.000 0.783 63 S N -1.788 113.971 115.700 0.099 0.000 2.537 63 S HA -0.077 4.392 4.470 -0.001 0.000 0.240 63 S C 1.303 175.938 174.600 0.058 0.000 0.981 63 S CA 1.014 59.261 58.200 0.079 0.000 0.948 63 S CB -1.024 62.235 63.200 0.099 0.000 0.759 63 S HN 0.168 nan 8.310 nan 0.000 0.531 64 L N -1.248 120.000 121.223 0.042 0.000 3.515 64 L HA 0.389 4.728 4.340 -0.001 0.000 0.322 64 L C 1.620 178.468 176.870 -0.037 0.000 1.225 64 L CA -0.194 54.646 54.840 -0.001 0.000 1.104 64 L CB 0.134 42.180 42.059 -0.023 0.000 1.506 64 L HN 0.064 nan 8.230 nan 0.000 0.624 65 K N 1.809 122.218 120.400 0.015 0.000 2.173 65 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 65 K C 1.967 178.569 176.600 0.003 0.000 1.046 65 K CA 2.261 58.575 56.287 0.045 0.000 0.929 65 K CB -0.123 32.433 32.500 0.094 0.000 0.720 65 K HN 0.385 nan 8.250 nan 0.000 0.453 66 S N -0.765 114.929 115.700 -0.010 0.000 2.535 66 S HA 0.044 4.513 4.470 -0.001 0.000 0.214 66 S C 1.160 175.735 174.600 -0.042 0.000 0.980 66 S CA -0.067 58.126 58.200 -0.012 0.000 0.907 66 S CB -0.059 63.142 63.200 0.002 0.000 0.790 66 S HN 0.507 nan 8.310 nan 0.000 0.510 67 R N -0.029 120.427 120.500 -0.074 0.000 2.549 67 R HA 0.545 4.885 4.340 -0.001 0.000 0.361 67 R C -0.151 176.057 176.300 -0.153 0.000 0.969 67 R CA -0.367 55.680 56.100 -0.089 0.000 1.158 67 R CB -0.127 30.139 30.300 -0.057 0.000 1.456 67 R HN 0.437 nan 8.270 nan 0.000 0.540 68 I N 1.061 121.477 120.570 -0.257 0.000 2.493 68 I HA 0.441 4.610 4.170 -0.001 0.000 0.298 68 I C -1.180 174.596 176.117 -0.569 0.000 0.998 68 I CA -0.731 60.321 61.300 -0.413 0.000 1.137 68 I CB 2.240 39.923 38.000 -0.529 0.000 1.310 68 I HN 0.142 nan 8.210 nan 0.000 0.445 69 S N 7.535 122.992 115.700 -0.405 0.000 2.614 69 S HA 0.628 5.097 4.470 -0.001 0.000 0.275 69 S C -1.208 173.385 174.600 -0.012 0.000 1.161 69 S CA -0.614 57.463 58.200 -0.205 0.000 0.969 69 S CB 1.026 64.186 63.200 -0.066 0.000 1.059 69 S HN 0.493 nan 8.310 nan 0.000 0.482 70 I N 4.258 124.992 120.570 0.273 0.000 2.465 70 I HA 0.529 4.698 4.170 -0.001 0.000 0.291 70 I C 0.217 176.580 176.117 0.411 0.000 1.014 70 I CA -0.499 61.043 61.300 0.403 0.000 1.093 70 I CB 2.411 40.775 38.000 0.607 0.000 1.267 70 I HN 0.832 nan 8.210 nan 0.000 0.431 71 T N 2.959 117.782 114.554 0.449 0.000 2.716 71 T HA 0.799 5.149 4.350 -0.001 0.000 0.286 71 T C -0.553 174.459 174.700 0.520 0.000 1.052 71 T CA -0.995 61.350 62.100 0.410 0.000 1.024 71 T CB 2.495 71.558 68.868 0.325 0.000 1.349 71 T HN 0.806 nan 8.240 nan 0.000 0.525 72 R N -0.653 120.111 120.500 0.439 0.000 2.810 72 R HA 0.734 5.074 4.340 -0.001 0.000 0.266 72 R C -2.072 174.481 176.300 0.422 0.000 1.061 72 R CA -0.860 55.476 56.100 0.393 0.000 0.943 72 R CB 1.090 31.502 30.300 0.187 0.000 1.237 72 R HN 0.581 nan 8.270 nan 0.000 0.459 73 D N 0.715 121.305 120.400 0.316 0.000 2.346 73 D HA 0.108 4.747 4.640 -0.001 0.000 0.255 73 D C 0.565 176.923 176.300 0.097 0.000 1.276 73 D CA -0.267 53.881 54.000 0.247 0.000 0.941 73 D CB 1.671 42.697 40.800 0.376 0.000 1.199 73 D HN 0.663 nan 8.370 nan 0.000 0.537 74 T N -0.618 113.968 114.554 0.053 0.000 2.849 74 T HA -0.205 4.144 4.350 -0.001 0.000 0.270 74 T C 1.741 176.439 174.700 -0.004 0.000 1.066 74 T CA 1.670 63.768 62.100 -0.003 0.000 1.130 74 T CB -0.144 68.719 68.868 -0.008 0.000 0.864 74 T HN 0.240 nan 8.240 nan 0.000 0.481 75 S N 1.470 117.183 115.700 0.022 0.000 2.461 75 S HA 0.088 4.558 4.470 -0.001 0.000 0.228 75 S C 1.809 176.422 174.600 0.020 0.000 1.005 75 S CA 0.025 58.235 58.200 0.016 0.000 0.942 75 S CB -0.303 62.910 63.200 0.023 0.000 0.776 75 S HN 0.620 nan 8.310 nan 0.000 0.514 76 K N 0.832 121.256 120.400 0.040 0.000 2.374 76 K HA 0.214 4.533 4.320 -0.001 0.000 0.196 76 K C -0.087 176.515 176.600 0.005 0.000 1.023 76 K CA 0.031 56.341 56.287 0.039 0.000 1.103 76 K CB -0.192 32.359 32.500 0.086 0.000 0.848 76 K HN 0.269 nan 8.250 nan 0.000 0.528 77 N N 2.758 121.444 118.700 -0.022 0.000 2.696 77 N HA -0.174 4.565 4.740 -0.001 0.000 0.256 77 N C -1.454 174.008 175.510 -0.080 0.000 1.031 77 N CA 0.807 53.814 53.050 -0.073 0.000 0.730 77 N CB -0.821 37.624 38.487 -0.070 0.000 0.894 77 N HN 0.358 nan 8.380 nan 0.000 0.544 78 Q N 0.144 119.887 119.800 -0.096 0.000 2.389 78 Q HA 0.639 4.979 4.340 -0.001 0.000 0.277 78 Q C -0.642 175.154 176.000 -0.340 0.000 1.082 78 Q CA -0.927 54.729 55.803 -0.245 0.000 0.810 78 Q CB 1.625 30.171 28.738 -0.320 0.000 1.374 78 Q HN 0.295 nan 8.270 nan 0.000 0.422 79 F N -0.825 118.748 119.950 -0.629 0.000 2.611 79 F HA 0.868 5.394 4.527 -0.001 0.000 0.324 79 F C -1.458 174.064 175.800 -0.463 0.000 1.061 79 F CA -1.468 56.213 58.000 -0.532 0.000 0.954 79 F CB 1.047 40.032 39.000 -0.024 0.000 1.301 79 F HN 0.357 nan 8.300 nan 0.000 0.482 80 F N 1.358 121.580 119.950 0.454 0.000 2.588 80 F HA 0.681 5.208 4.527 -0.001 0.000 0.310 80 F C -1.144 174.699 175.800 0.071 0.000 1.082 80 F CA -1.014 57.115 58.000 0.215 0.000 0.929 80 F CB 2.073 41.127 39.000 0.090 0.000 1.254 80 F HN 0.609 nan 8.300 nan 0.000 0.455 81 L N 2.349 123.401 121.223 -0.284 0.000 2.346 81 L HA 0.618 4.958 4.340 -0.001 0.000 0.276 81 L C -0.995 175.658 176.870 -0.361 0.000 1.006 81 L CA -0.299 54.169 54.840 -0.621 0.000 0.817 81 L CB 1.828 42.973 42.059 -1.523 0.000 1.272 81 L HN 0.756 nan 8.230 nan 0.000 0.421 82 Q N 3.792 123.440 119.800 -0.253 0.000 2.323 82 Q HA 0.597 4.937 4.340 -0.001 0.000 0.271 82 Q C -1.762 174.111 176.000 -0.212 0.000 1.048 82 Q CA -0.577 55.102 55.803 -0.208 0.000 0.792 82 Q CB 2.288 30.945 28.738 -0.133 0.000 1.280 82 Q HN 0.806 nan 8.270 nan 0.000 0.441 83 L N 3.977 125.083 121.223 -0.195 0.000 3.146 83 L HA 0.800 5.139 4.340 -0.001 0.000 0.229 83 L C -1.600 175.202 176.870 -0.113 0.000 2.007 83 L CA -0.305 54.441 54.840 -0.156 0.000 2.100 83 L CB 2.153 44.126 42.059 -0.144 0.000 2.137 83 L HN 0.585 nan 8.230 nan 0.000 0.564 84 V N -2.262 117.641 119.914 -0.018 0.000 3.088 84 V HA 0.649 4.769 4.120 -0.001 0.000 0.272 84 V C -0.946 175.154 176.094 0.009 0.000 1.611 84 V CA 0.039 62.339 62.300 0.000 0.000 0.990 84 V CB 0.588 32.408 31.823 -0.005 0.000 1.234 84 V HN 1.049 nan 8.190 nan 0.000 0.453 85 T N -0.173 114.398 114.554 0.028 0.000 2.883 85 T HA 0.692 5.042 4.350 -0.001 0.000 0.284 85 T C 1.170 175.898 174.700 0.048 0.000 1.041 85 T CA -0.183 61.932 62.100 0.025 0.000 1.007 85 T CB 1.623 70.502 68.868 0.018 0.000 1.220 85 T HN 1.828 nan 8.240 nan 0.000 0.552 86 I N -1.186 119.406 120.570 0.036 0.000 2.800 86 I HA 0.016 4.185 4.170 -0.001 0.000 0.266 86 I C 1.559 177.729 176.117 0.088 0.000 1.249 86 I CA 1.043 62.376 61.300 0.056 0.000 1.458 86 I CB -0.709 37.305 38.000 0.024 0.000 1.093 86 I HN 0.602 nan 8.210 nan 0.000 0.466 87 E N 1.043 121.292 120.200 0.081 0.000 2.476 87 E HA -0.026 4.323 4.350 -0.001 0.000 0.191 87 E C 0.453 177.183 176.600 0.216 0.000 1.064 87 E CA 0.162 56.622 56.400 0.101 0.000 0.866 87 E CB -0.006 29.709 29.700 0.025 0.000 0.952 87 E HN 0.625 nan 8.360 nan 0.000 0.492 88 D N 0.987 121.514 120.400 0.212 0.000 2.360 88 D HA -0.004 4.635 4.640 -0.001 0.000 0.210 88 D C 0.118 176.608 176.300 0.316 0.000 1.047 88 D CA 0.304 54.472 54.000 0.281 0.000 0.854 88 D CB 0.376 41.292 40.800 0.193 0.000 0.936 88 D HN -0.055 nan 8.370 nan 0.000 0.514 89 T N 1.780 116.489 114.554 0.259 0.000 2.778 89 T HA 0.354 4.704 4.350 -0.001 0.000 0.282 89 T C 0.256 175.112 174.700 0.260 0.000 0.983 89 T CA 0.184 62.438 62.100 0.257 0.000 1.193 89 T CB 0.537 69.535 68.868 0.217 0.000 0.938 89 T HN 0.151 nan 8.240 nan 0.000 0.523 90 A N 3.382 126.323 122.820 0.202 0.000 2.515 90 A HA 0.658 4.977 4.320 -0.001 0.000 0.292 90 A C -0.363 177.204 177.584 -0.029 0.000 1.065 90 A CA -1.049 50.952 52.037 -0.061 0.000 0.641 90 A CB 0.977 19.647 19.000 -0.550 0.000 1.306 90 A HN 0.532 nan 8.150 nan 0.000 0.441 91 T N 1.441 115.914 114.554 -0.136 0.000 2.767 91 T HA 0.566 4.915 4.350 -0.001 0.000 0.288 91 T C -1.193 173.348 174.700 -0.265 0.000 0.963 91 T CA 0.431 62.474 62.100 -0.096 0.000 1.019 91 T CB -0.012 68.823 68.868 -0.056 0.000 0.923 91 T HN 0.325 nan 8.240 nan 0.000 0.468 92 Y N 2.344 122.566 120.300 -0.129 0.000 2.320 92 Y HA 0.492 5.041 4.550 -0.001 0.000 0.334 92 Y C -0.310 175.569 175.900 -0.034 0.000 1.055 92 Y CA -0.881 57.248 58.100 0.049 0.000 1.143 92 Y CB 0.760 39.277 38.460 0.096 0.000 1.193 92 Y HN 0.570 nan 8.280 nan 0.000 0.477 93 Y N 1.431 121.947 120.300 0.358 0.000 2.462 93 Y HA 0.543 5.092 4.550 -0.001 0.000 0.346 93 Y C -0.181 175.731 175.900 0.020 0.000 0.976 93 Y CA -1.539 56.706 58.100 0.242 0.000 1.044 93 Y CB 1.466 40.131 38.460 0.341 0.000 1.230 93 Y HN 0.697 nan 8.280 nan 0.000 0.455 94 c N 1.366 119.845 118.600 -0.201 0.000 2.355 94 c HA 1.000 5.569 4.570 -0.001 0.000 0.332 94 c C -0.578 173.381 174.090 -0.219 0.000 1.255 94 c CA -1.041 54.950 56.329 -0.564 0.000 1.792 94 c CB -0.010 41.784 42.510 -1.193 0.000 2.300 94 c HN 0.588 nan 8.230 nan 0.000 0.515 95 V N 2.396 122.156 119.914 -0.258 0.000 2.932 95 V HA 0.627 4.746 4.120 -0.001 0.000 0.307 95 V C 0.294 176.169 176.094 -0.365 0.000 1.147 95 V CA -0.290 61.720 62.300 -0.485 0.000 0.951 95 V CB 2.038 33.238 31.823 -1.039 0.000 1.031 95 V HN 1.058 nan 8.190 nan 0.000 0.426 96 T N 1.131 115.395 114.554 -0.482 0.000 2.780 96 T HA 0.746 5.095 4.350 -0.001 0.000 0.294 96 T C 0.036 174.312 174.700 -0.706 0.000 0.949 96 T CA 0.078 61.704 62.100 -0.789 0.000 1.074 96 T CB 1.293 69.530 68.868 -1.052 0.000 0.910 96 T HN 1.326 nan 8.240 nan 0.000 0.501 97 A N 2.581 124.984 122.820 -0.695 0.000 2.309 97 A HA 0.846 5.166 4.320 -0.001 0.000 0.298 97 A C 0.764 177.901 177.584 -0.745 0.000 1.165 97 A CA -0.250 51.280 52.037 -0.844 0.000 0.821 97 A CB 0.111 18.713 19.000 -0.663 0.000 1.102 97 A HN 2.099 nan 8.150 nan 0.000 0.500 98 G N 1.916 110.290 108.800 -0.710 0.000 2.414 98 G HA2 0.345 4.305 3.960 -0.001 0.000 0.213 98 G HA3 0.345 4.305 3.960 -0.001 0.000 0.213 98 G C -0.224 174.415 174.900 -0.436 0.000 1.444 98 G CA -0.493 44.363 45.100 -0.406 0.000 1.076 98 G HN 1.346 nan 8.290 nan 0.000 0.638 99 R N 0.158 120.480 120.500 -0.297 0.000 3.322 99 R HA -0.113 4.227 4.340 -0.001 0.000 0.266 99 R C 1.340 177.441 176.300 -0.331 0.000 1.072 99 R CA 1.568 57.510 56.100 -0.263 0.000 0.715 99 R CB -1.644 28.526 30.300 -0.216 0.000 1.199 99 R HN 2.848 nan 8.270 nan 0.000 0.421 100 G N 0.005 108.564 108.800 -0.401 0.000 2.512 100 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 100 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 100 G C -0.415 174.055 174.900 -0.717 0.000 1.199 100 G CA 0.169 45.021 45.100 -0.412 0.000 0.941 100 G HN 0.216 nan 8.290 nan 0.000 0.569 101 F N 2.224 122.065 119.950 -0.181 0.000 2.531 101 F HA 0.445 4.972 4.527 -0.001 0.000 0.333 101 F C -1.146 174.564 175.800 -0.149 0.000 1.292 101 F CA -1.026 56.841 58.000 -0.223 0.000 1.184 101 F CB 1.805 40.751 39.000 -0.089 0.000 1.426 101 F HN 0.232 nan 8.300 nan 0.000 0.559 102 P HA -0.103 nan 4.420 nan 0.000 0.215 102 P C -0.357 176.657 177.300 -0.477 0.000 1.157 102 P CA 1.350 64.117 63.100 -0.555 0.000 0.856 102 P CB 0.197 31.211 31.700 -1.143 0.000 0.786 103 Y N -1.197 119.049 120.300 -0.092 0.000 2.331 103 Y HA 0.437 4.987 4.550 -0.001 0.000 0.338 103 Y C -0.143 175.734 175.900 -0.038 0.000 0.976 103 Y CA -1.025 57.063 58.100 -0.020 0.000 1.137 103 Y CB 0.425 38.803 38.460 -0.136 0.000 1.172 103 Y HN -0.084 nan 8.280 nan 0.000 0.478 104 W N 1.250 122.630 121.300 0.133 0.000 2.785 104 W HA 0.671 5.330 4.660 -0.002 0.000 0.333 104 W C 0.511 177.118 176.519 0.147 0.000 1.062 104 W CA -1.120 56.294 57.345 0.115 0.000 1.233 104 W CB 1.775 31.275 29.460 0.066 0.000 1.413 104 W HN 0.742 nan 8.180 nan 0.000 0.489 105 G N 1.554 110.552 108.800 0.330 0.000 2.631 105 G HA2 0.111 4.070 3.960 -0.001 0.000 0.271 105 G HA3 0.111 4.070 3.960 -0.001 0.000 0.271 105 G C 0.701 175.806 174.900 0.342 0.000 1.302 105 G CA -0.247 45.008 45.100 0.259 0.000 1.002 105 G HN 0.548 nan 8.290 nan 0.000 0.519 106 Q N -0.367 119.558 119.800 0.208 0.000 2.425 106 Q HA 0.263 4.602 4.340 -0.001 0.000 0.204 106 Q C 0.799 176.865 176.000 0.110 0.000 0.933 106 Q CA 0.892 56.804 55.803 0.180 0.000 0.939 106 Q CB -0.135 28.664 28.738 0.103 0.000 1.044 106 Q HN 1.830 nan 8.270 nan 0.000 0.513 107 G N 0.686 109.452 108.800 -0.055 0.000 2.777 107 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.686 107 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.686 107 G C -0.960 173.800 174.900 -0.234 0.000 1.177 107 G CA -0.106 44.639 45.100 -0.592 0.000 0.775 107 G HN 0.380 nan 8.290 nan 0.000 0.613 108 T N 1.428 115.874 114.554 -0.180 0.000 2.949 108 T HA 0.559 4.908 4.350 -0.001 0.000 0.300 108 T C -0.054 174.661 174.700 0.026 0.000 0.988 108 T CA -0.294 61.785 62.100 -0.034 0.000 0.993 108 T CB 1.022 69.904 68.868 0.023 0.000 0.984 108 T HN 1.737 nan 8.240 nan 0.000 0.442 109 L N 6.459 127.695 121.223 0.022 0.000 2.410 109 L HA 0.674 5.013 4.340 -0.001 0.000 0.273 109 L C -0.961 175.966 176.870 0.096 0.000 1.152 109 L CA 0.252 55.139 54.840 0.078 0.000 0.855 109 L CB 0.654 42.741 42.059 0.047 0.000 1.129 109 L HN 0.485 nan 8.230 nan 0.000 0.463 110 V N 4.441 124.454 119.914 0.165 0.000 2.444 110 V HA 0.403 4.522 4.120 -0.001 0.000 0.294 110 V C 0.048 176.227 176.094 0.141 0.000 1.022 110 V CA -0.525 61.825 62.300 0.084 0.000 0.850 110 V CB 1.642 33.407 31.823 -0.096 0.000 0.992 110 V HN 0.861 nan 8.190 nan 0.000 0.426 111 T N 4.550 119.178 114.554 0.124 0.000 2.767 111 T HA 0.447 4.797 4.350 -0.001 0.000 0.288 111 T C -0.129 174.663 174.700 0.154 0.000 0.963 111 T CA -0.273 61.933 62.100 0.176 0.000 1.019 111 T CB 1.397 70.399 68.868 0.224 0.000 0.923 111 T HN 0.343 nan 8.240 nan 0.000 0.468 112 V N 3.796 123.796 119.914 0.144 0.000 2.318 112 V HA 0.599 4.719 4.120 -0.001 0.000 0.271 112 V C 0.184 176.330 176.094 0.087 0.000 1.030 112 V CA -0.308 62.050 62.300 0.096 0.000 0.844 112 V CB 0.926 32.794 31.823 0.075 0.000 1.015 112 V HN 0.911 nan 8.190 nan 0.000 0.460 113 S N 3.478 119.218 115.700 0.068 0.000 2.536 113 S HA 0.686 5.156 4.470 -0.001 0.000 0.271 113 S C 0.602 175.148 174.600 -0.089 0.000 1.134 113 S CA 0.182 58.368 58.200 -0.023 0.000 0.897 113 S CB 2.093 65.279 63.200 -0.023 0.000 1.094 113 S HN 0.849 nan 8.310 nan 0.000 0.473 114 A N 2.635 125.369 122.820 -0.144 0.000 2.251 114 A HA 0.646 4.965 4.320 -0.001 0.000 0.209 114 A C 1.074 178.528 177.584 -0.217 0.000 1.187 114 A CA 0.599 52.552 52.037 -0.139 0.000 0.823 114 A CB -0.703 18.232 19.000 -0.108 0.000 0.846 114 A HN 1.181 nan 8.150 nan 0.000 0.486 115 A N 0.238 122.798 122.820 -0.433 0.000 2.313 115 A HA 0.521 4.841 4.320 -0.001 0.000 0.261 115 A C 0.365 177.748 177.584 -0.335 0.000 1.090 115 A CA -0.155 51.550 52.037 -0.553 0.000 0.807 115 A CB 0.331 18.671 19.000 -1.100 0.000 1.055 115 A HN 0.382 nan 8.150 nan 0.000 0.492 116 K N 0.162 120.485 120.400 -0.130 0.000 2.166 116 K HA 0.407 4.726 4.320 -0.001 0.000 0.245 116 K C -0.447 176.290 176.600 0.227 0.000 0.967 116 K CA -0.540 55.785 56.287 0.063 0.000 0.863 116 K CB 1.474 33.997 32.500 0.039 0.000 1.107 116 K HN 0.704 nan 8.250 nan 0.000 0.436 117 T N 2.244 116.968 114.554 0.283 0.000 2.866 117 T HA 0.033 4.382 4.350 -0.001 0.000 0.293 117 T C -0.256 174.592 174.700 0.247 0.000 1.005 117 T CA 0.544 62.836 62.100 0.320 0.000 1.162 117 T CB 0.028 69.027 68.868 0.219 0.000 0.968 117 T HN 0.438 nan 8.240 nan 0.000 0.530 118 T N 6.345 121.069 114.554 0.284 0.000 3.011 118 T HA 0.423 4.772 4.350 -0.001 0.000 0.303 118 T C -2.690 172.051 174.700 0.068 0.000 0.997 118 T CA -1.264 60.934 62.100 0.164 0.000 1.007 118 T CB 1.966 70.922 68.868 0.145 0.000 1.017 118 T HN 0.292 nan 8.240 nan 0.000 0.443 119 P HA 0.308 nan 4.420 nan 0.000 0.274 119 P C -2.715 174.519 177.300 -0.110 0.000 1.231 119 P CA -1.605 61.444 63.100 -0.085 0.000 0.790 119 P CB -0.195 31.508 31.700 0.006 0.000 0.951 120 P HA 0.146 nan 4.420 nan 0.000 0.277 120 P C -0.445 176.779 177.300 -0.126 0.000 1.240 120 P CA -0.140 62.904 63.100 -0.093 0.000 0.798 120 P CB 0.535 32.140 31.700 -0.159 0.000 0.979 121 S N 0.343 115.944 115.700 -0.166 0.000 2.525 121 S HA 0.405 4.874 4.470 -0.001 0.000 0.278 121 S C -0.120 174.122 174.600 -0.596 0.000 1.234 121 S CA -0.544 57.436 58.200 -0.366 0.000 1.058 121 S CB 0.602 63.568 63.200 -0.391 0.000 0.983 121 S HN 0.199 nan 8.310 nan 0.000 0.495 122 V N 4.468 124.029 119.914 -0.588 0.000 2.407 122 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 122 V C -1.542 174.347 176.094 -0.342 0.000 1.018 122 V CA -0.703 61.356 62.300 -0.402 0.000 0.842 122 V CB 0.645 32.343 31.823 -0.208 0.000 0.996 122 V HN 0.783 nan 8.190 nan 0.000 0.426 123 Y N 6.151 126.460 120.300 0.016 0.000 2.341 123 Y HA 0.585 5.134 4.550 -0.002 0.000 0.338 123 Y C -2.209 173.710 175.900 0.032 0.000 0.965 123 Y CA -3.384 54.731 58.100 0.024 0.000 1.108 123 Y CB 1.910 40.388 38.460 0.029 0.000 1.180 123 Y HN 0.410 nan 8.280 nan 0.000 0.458 124 P HA 0.182 nan 4.420 nan 0.000 0.278 124 P C -0.974 176.410 177.300 0.141 0.000 1.238 124 P CA -0.325 62.861 63.100 0.142 0.000 0.794 124 P CB 1.623 33.401 31.700 0.130 0.000 0.955 125 L N 2.528 123.829 121.223 0.130 0.000 2.324 125 L HA 0.591 4.930 4.340 -0.001 0.000 0.274 125 L C 0.177 177.071 176.870 0.040 0.000 1.012 125 L CA -0.678 54.215 54.840 0.090 0.000 0.859 125 L CB 0.220 42.337 42.059 0.096 0.000 1.224 125 L HN 0.462 nan 8.230 nan 0.000 0.429 126 A N 4.829 127.680 122.820 0.050 0.000 2.374 126 A HA 0.964 5.283 4.320 -0.001 0.000 0.317 126 A C -2.484 175.145 177.584 0.074 0.000 1.094 126 A CA -1.288 50.774 52.037 0.042 0.000 0.765 126 A CB 0.731 19.832 19.000 0.168 0.000 1.268 126 A HN 0.494 nan 8.150 nan 0.000 0.438 127 P HA 0.294 nan 4.420 nan 0.000 0.265 127 P C 0.401 177.762 177.300 0.101 0.000 1.193 127 P CA 0.286 63.437 63.100 0.085 0.000 0.765 127 P CB 0.532 32.300 31.700 0.112 0.000 0.823 128 G N 2.421 111.261 108.800 0.066 0.000 2.361 128 G HA2 0.295 4.254 3.960 -0.001 0.000 0.260 128 G HA3 0.295 4.254 3.960 -0.001 0.000 0.260 128 G C 0.425 175.360 174.900 0.058 0.000 1.261 128 G CA -0.639 44.495 45.100 0.058 0.000 0.897 128 G HN 0.833 nan 8.290 nan 0.000 0.499 129 C N 1.932 121.266 119.300 0.058 0.000 2.702 129 C HA 0.698 5.157 4.460 -0.001 0.000 0.411 129 C C 1.734 176.745 174.990 0.034 0.000 1.286 129 C CA 0.325 59.372 59.018 0.048 0.000 1.979 129 C CB 0.065 27.828 27.740 0.039 0.000 2.728 129 C HN 1.901 nan 8.230 nan 0.000 0.652 130 G N 1.916 110.735 108.800 0.031 0.000 2.953 130 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.201 130 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.201 130 G C -0.339 174.576 174.900 0.025 0.000 1.501 130 G CA 0.147 45.261 45.100 0.023 0.000 1.094 130 G HN 0.826 nan 8.290 nan 0.000 0.555 131 D N 3.053 123.471 120.400 0.029 0.000 2.542 131 D HA 0.358 4.998 4.640 -0.001 0.000 0.242 131 D C 0.714 177.037 176.300 0.038 0.000 1.207 131 D CA 1.022 55.040 54.000 0.030 0.000 1.172 131 D CB 0.078 40.896 40.800 0.029 0.000 1.126 131 D HN 0.362 nan 8.370 nan 0.000 0.500 132 T N 0.884 115.458 114.554 0.032 0.000 2.940 132 T HA 0.207 4.556 4.350 -0.001 0.000 0.309 132 T C 0.588 175.310 174.700 0.036 0.000 1.056 132 T CA -0.195 61.926 62.100 0.035 0.000 1.137 132 T CB 0.433 69.316 68.868 0.025 0.000 0.976 132 T HN 0.425 nan 8.240 nan 0.000 0.547 133 T N 2.384 116.965 114.554 0.045 0.000 2.893 133 T HA 0.756 5.105 4.350 -0.001 0.000 0.279 133 T C 0.916 175.637 174.700 0.035 0.000 0.991 133 T CA -0.493 61.634 62.100 0.044 0.000 0.950 133 T CB 1.201 70.106 68.868 0.063 0.000 1.223 133 T HN 0.688 nan 8.240 nan 0.000 0.585 134 G N -0.018 108.802 108.800 0.032 0.000 3.075 134 G HA2 0.378 4.338 3.960 -0.001 0.000 0.156 134 G HA3 0.378 4.338 3.960 -0.001 0.000 0.156 134 G C 1.371 176.289 174.900 0.029 0.000 1.403 134 G CA 0.171 45.286 45.100 0.026 0.000 1.033 134 G HN 0.889 nan 8.290 nan 0.000 0.589 135 S N -0.768 114.945 115.700 0.023 0.000 2.387 135 S HA 0.035 4.504 4.470 -0.001 0.000 0.226 135 S C 1.319 175.935 174.600 0.026 0.000 1.026 135 S CA 1.320 59.534 58.200 0.022 0.000 0.972 135 S CB -0.583 62.626 63.200 0.016 0.000 0.814 135 S HN 1.054 nan 8.310 nan 0.000 0.477 136 S N -0.014 115.699 115.700 0.022 0.000 2.578 136 S HA 0.760 5.229 4.470 -0.001 0.000 0.301 136 S C -0.895 173.718 174.600 0.022 0.000 1.091 136 S CA -0.760 57.450 58.200 0.017 0.000 1.032 136 S CB 1.767 64.967 63.200 -0.000 0.000 1.064 136 S HN 0.382 nan 8.310 nan 0.000 0.508 137 V N 1.819 121.742 119.914 0.015 0.000 2.540 137 V HA 0.585 4.705 4.120 -0.001 0.000 0.302 137 V C -0.622 175.414 176.094 -0.097 0.000 1.035 137 V CA -0.237 62.065 62.300 0.003 0.000 0.873 137 V CB 1.970 33.855 31.823 0.103 0.000 0.992 137 V HN 1.127 nan 8.190 nan 0.000 0.428 138 T N 8.383 122.875 114.554 -0.103 0.000 2.744 138 T HA 0.604 4.954 4.350 -0.001 0.000 0.291 138 T C -0.218 174.349 174.700 -0.222 0.000 0.957 138 T CA -0.052 61.958 62.100 -0.149 0.000 1.002 138 T CB 0.621 69.445 68.868 -0.073 0.000 0.919 138 T HN 0.474 nan 8.240 nan 0.000 0.468 139 L N 1.925 122.951 121.223 -0.329 0.000 2.298 139 L HA 0.976 5.316 4.340 -0.001 0.000 0.268 139 L C 0.789 177.564 176.870 -0.158 0.000 1.010 139 L CA -0.943 53.702 54.840 -0.324 0.000 0.812 139 L CB 1.755 43.505 42.059 -0.517 0.000 1.331 139 L HN 0.788 nan 8.230 nan 0.000 0.450 140 G N -1.110 107.741 108.800 0.085 0.000 2.606 140 G HA2 0.543 4.503 3.960 -0.001 0.000 0.300 140 G HA3 0.543 4.503 3.960 -0.001 0.000 0.300 140 G C -2.255 172.908 174.900 0.438 0.000 1.360 140 G CA -0.347 44.966 45.100 0.355 0.000 0.783 140 G HN 0.586 nan 8.290 nan 0.000 0.484 141 c N -0.300 118.521 118.600 0.369 0.000 2.535 141 c HA 0.671 5.240 4.570 -0.001 0.000 0.319 141 c C -0.463 173.713 174.090 0.144 0.000 1.171 141 c CA -0.618 55.805 56.329 0.156 0.000 1.394 141 c CB 0.745 43.227 42.510 -0.047 0.000 1.990 141 c HN 0.781 nan 8.230 nan 0.000 0.466 142 L N 4.422 125.725 121.223 0.133 0.000 2.292 142 L HA 0.759 5.098 4.340 -0.001 0.000 0.284 142 L C -0.581 176.322 176.870 0.055 0.000 1.065 142 L CA 0.228 55.151 54.840 0.138 0.000 0.806 142 L CB 1.251 43.435 42.059 0.209 0.000 1.175 142 L HN 0.515 nan 8.230 nan 0.000 0.431 143 V N 5.794 125.753 119.914 0.075 0.000 2.380 143 V HA 0.494 4.613 4.120 -0.001 0.000 0.286 143 V C -0.209 175.977 176.094 0.154 0.000 1.015 143 V CA -0.781 61.544 62.300 0.042 0.000 0.834 143 V CB 1.090 32.938 31.823 0.041 0.000 1.009 143 V HN 0.683 nan 8.190 nan 0.000 0.428 144 K N 2.542 122.982 120.400 0.066 0.000 2.316 144 K HA 0.666 4.985 4.320 -0.001 0.000 0.251 144 K C 0.672 177.320 176.600 0.080 0.000 0.934 144 K CA -0.286 56.057 56.287 0.093 0.000 0.802 144 K CB 2.117 34.691 32.500 0.123 0.000 1.171 144 K HN 0.953 nan 8.250 nan 0.000 0.426 145 G N 2.606 111.429 108.800 0.039 0.000 2.291 145 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.271 145 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.271 145 G C -0.652 174.288 174.900 0.067 0.000 1.099 145 G CA 0.636 45.747 45.100 0.018 0.000 0.919 145 G HN 0.618 nan 8.290 nan 0.000 0.496 146 Y N -1.960 118.361 120.300 0.035 0.000 2.587 146 Y HA 0.899 5.448 4.550 -0.002 0.000 0.337 146 Y C -0.551 175.512 175.900 0.272 0.000 1.065 146 Y CA -3.169 54.922 58.100 -0.016 0.000 1.126 146 Y CB 1.619 39.898 38.460 -0.303 0.000 1.279 146 Y HN 0.539 nan 8.280 nan 0.000 0.489 147 F N 2.856 122.990 119.950 0.308 0.000 2.690 147 F HA 0.558 5.084 4.527 -0.001 0.000 0.311 147 F C -2.989 173.075 175.800 0.440 0.000 1.111 147 F CA -1.950 56.277 58.000 0.378 0.000 1.003 147 F CB 2.123 41.245 39.000 0.204 0.000 1.283 147 F HN 0.465 nan 8.300 nan 0.000 0.442 148 P HA 0.185 nan 4.420 nan 0.000 0.293 148 P C -0.929 176.273 177.300 -0.164 0.000 1.304 148 P CA -0.139 62.381 63.100 -0.966 0.000 0.767 148 P CB 0.858 32.102 31.700 -0.760 0.000 1.247 149 E N -0.170 119.820 120.200 -0.350 0.000 2.435 149 E HA 0.182 4.531 4.350 -0.001 0.000 0.256 149 E C -0.671 175.878 176.600 -0.084 0.000 1.245 149 E CA 0.216 56.499 56.400 -0.195 0.000 0.989 149 E CB -0.262 29.079 29.700 -0.598 0.000 0.983 149 E HN 0.386 nan 8.360 nan 0.000 0.480 150 S N -0.520 115.152 115.700 -0.048 0.000 3.974 150 S HA -0.041 4.428 4.470 -0.001 0.000 0.641 150 S C -0.688 173.848 174.600 -0.107 0.000 0.627 150 S CA 0.224 58.371 58.200 -0.088 0.000 1.384 150 S CB -1.952 61.175 63.200 -0.123 0.000 0.778 150 S HN 0.951 nan 8.310 nan 0.000 0.856 151 V N -0.117 119.704 119.914 -0.154 0.000 2.850 151 V HA 0.990 5.109 4.120 -0.001 0.000 0.315 151 V C 0.372 176.391 176.094 -0.124 0.000 1.064 151 V CA -0.537 61.648 62.300 -0.191 0.000 0.979 151 V CB 2.151 33.739 31.823 -0.390 0.000 1.039 151 V HN 0.496 nan 8.190 nan 0.000 0.452 152 T N 2.418 116.903 114.554 -0.114 0.000 2.847 152 T HA 0.521 4.871 4.350 -0.001 0.000 0.291 152 T C -0.521 174.114 174.700 -0.108 0.000 0.998 152 T CA -0.319 61.729 62.100 -0.087 0.000 0.967 152 T CB 1.352 70.176 68.868 -0.075 0.000 0.954 152 T HN 0.683 nan 8.240 nan 0.000 0.441 153 V N 4.506 124.360 119.914 -0.100 0.000 2.320 153 V HA 0.313 4.432 4.120 -0.001 0.000 0.265 153 V C 0.444 176.434 176.094 -0.173 0.000 1.048 153 V CA -0.597 61.595 62.300 -0.179 0.000 0.865 153 V CB 0.535 32.255 31.823 -0.172 0.000 1.043 153 V HN 0.950 nan 8.190 nan 0.000 0.474 154 T N 4.591 119.025 114.554 -0.200 0.000 2.733 154 T HA 0.344 4.693 4.350 -0.001 0.000 0.294 154 T C -0.454 174.144 174.700 -0.169 0.000 0.956 154 T CA -0.226 61.812 62.100 -0.102 0.000 0.987 154 T CB 0.317 69.142 68.868 -0.070 0.000 0.920 154 T HN 0.572 nan 8.240 nan 0.000 0.470 155 W N 3.432 124.719 121.300 -0.022 0.000 2.316 155 W HA 0.322 4.981 4.660 -0.000 0.000 0.311 155 W C 1.197 177.708 176.519 -0.013 0.000 1.217 155 W CA -0.045 57.288 57.345 -0.019 0.000 1.199 155 W CB -0.004 29.440 29.460 -0.027 0.000 1.202 155 W HN 0.887 nan 8.180 nan 0.000 0.528 156 N N 0.967 119.805 118.700 0.230 0.000 1.099 156 N HA -0.378 4.361 4.740 -0.001 0.000 0.125 156 N C 0.806 176.357 175.510 0.069 0.000 0.649 156 N CA 1.581 54.705 53.050 0.124 0.000 0.865 156 N CB -1.282 37.278 38.487 0.122 0.000 1.240 156 N HN 0.404 nan 8.380 nan 0.000 0.580 157 S N 0.242 115.977 115.700 0.058 0.000 2.597 157 S HA 0.380 4.850 4.470 -0.001 0.000 0.224 157 S C 1.086 175.709 174.600 0.038 0.000 0.955 157 S CA 0.570 58.791 58.200 0.034 0.000 0.933 157 S CB 0.105 63.319 63.200 0.023 0.000 0.788 157 S HN 0.883 nan 8.310 nan 0.000 0.488 158 G N 1.209 110.047 108.800 0.065 0.000 2.179 158 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 158 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 158 G C 0.949 175.879 174.900 0.049 0.000 0.990 158 G CA 0.536 45.672 45.100 0.061 0.000 0.646 158 G HN 0.680 nan 8.290 nan 0.000 0.517 159 S N -0.815 114.916 115.700 0.052 0.000 2.571 159 S HA 0.269 4.738 4.470 -0.001 0.000 0.245 159 S C 0.665 175.288 174.600 0.039 0.000 0.976 159 S CA 1.126 59.350 58.200 0.040 0.000 0.954 159 S CB -0.116 63.110 63.200 0.044 0.000 0.756 159 S HN 0.811 nan 8.310 nan 0.000 0.535 160 L N 1.459 122.714 121.223 0.053 0.000 2.441 160 L HA 0.529 4.869 4.340 -0.001 0.000 0.270 160 L C 0.127 177.001 176.870 0.007 0.000 0.973 160 L CA -0.070 54.782 54.840 0.021 0.000 0.842 160 L CB 1.472 43.543 42.059 0.021 0.000 1.239 160 L HN 0.119 nan 8.230 nan 0.000 0.406 161 S N 1.170 116.850 115.700 -0.032 0.000 2.941 161 S HA 0.100 4.570 4.470 -0.001 0.000 0.251 161 S C 0.164 174.702 174.600 -0.104 0.000 1.029 161 S CA 0.020 58.177 58.200 -0.071 0.000 1.062 161 S CB 0.045 63.212 63.200 -0.055 0.000 0.977 161 S HN 0.650 nan 8.310 nan 0.000 0.552 162 S N 1.486 117.127 115.700 -0.098 0.000 2.560 162 S HA 0.234 4.704 4.470 -0.001 0.000 0.323 162 S C 0.541 175.044 174.600 -0.162 0.000 1.191 162 S CA 0.370 58.506 58.200 -0.106 0.000 1.231 162 S CB -0.213 62.938 63.200 -0.082 0.000 1.224 162 S HN 0.673 nan 8.310 nan 0.000 0.545 163 S N 2.240 117.831 115.700 -0.182 0.000 3.477 163 S HA -0.134 4.335 4.470 -0.001 0.000 0.371 163 S C 0.203 174.600 174.600 -0.337 0.000 0.965 163 S CA 0.421 58.462 58.200 -0.266 0.000 1.239 163 S CB -1.480 61.638 63.200 -0.137 0.000 0.918 163 S HN 0.845 nan 8.310 nan 0.000 0.498 164 V N 5.431 125.144 119.914 -0.336 0.000 2.415 164 V HA 0.180 4.299 4.120 -0.001 0.000 0.267 164 V C 0.740 176.616 176.094 -0.363 0.000 1.042 164 V CA -0.077 62.048 62.300 -0.292 0.000 1.000 164 V CB 0.316 32.061 31.823 -0.130 0.000 1.015 164 V HN 0.495 nan 8.190 nan 0.000 0.478 165 H N 2.931 121.932 119.070 -0.115 0.000 2.488 165 H HA 0.364 4.920 4.556 -0.001 0.000 0.322 165 H C 0.004 175.167 175.328 -0.275 0.000 1.078 165 H CA -0.344 55.547 56.048 -0.262 0.000 1.260 165 H CB 1.703 31.222 29.762 -0.406 0.000 1.425 165 H HN 0.479 nan 8.280 nan 0.000 0.471 166 T N 5.270 119.707 114.554 -0.195 0.000 2.758 166 T HA 0.272 4.621 4.350 -0.001 0.000 0.285 166 T C 0.003 174.558 174.700 -0.242 0.000 0.981 166 T CA -0.510 61.529 62.100 -0.102 0.000 0.965 166 T CB -0.060 68.805 68.868 -0.005 0.000 0.927 166 T HN 0.211 nan 8.240 nan 0.000 0.448 167 F N 4.068 124.086 119.950 0.115 0.000 2.408 167 F HA 0.401 4.927 4.527 -0.002 0.000 0.344 167 F C -1.829 174.026 175.800 0.091 0.000 1.112 167 F CA -2.649 55.407 58.000 0.092 0.000 1.096 167 F CB 0.461 39.511 39.000 0.084 0.000 1.129 167 F HN 0.328 nan 8.300 nan 0.000 0.486 168 P HA 0.093 nan 4.420 nan 0.000 0.266 168 P C -0.628 176.783 177.300 0.185 0.000 1.195 168 P CA -0.127 63.067 63.100 0.157 0.000 0.768 168 P CB 0.504 32.281 31.700 0.129 0.000 0.838 169 A N 3.620 126.543 122.820 0.172 0.000 2.425 169 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 169 A C -0.229 177.495 177.584 0.233 0.000 1.077 169 A CA 0.050 52.216 52.037 0.216 0.000 0.781 169 A CB -0.211 18.908 19.000 0.198 0.000 1.020 169 A HN 0.532 nan 8.150 nan 0.000 0.494 170 L N 0.979 122.345 121.223 0.237 0.000 2.354 170 L HA 0.422 4.761 4.340 -0.001 0.000 0.264 170 L C -0.537 176.409 176.870 0.127 0.000 1.008 170 L CA -0.716 54.233 54.840 0.182 0.000 0.819 170 L CB 1.843 43.964 42.059 0.103 0.000 1.339 170 L HN 0.609 nan 8.230 nan 0.000 0.420 171 L N 2.289 123.521 121.223 0.015 0.000 2.360 171 L HA 0.278 4.617 4.340 -0.001 0.000 0.276 171 L C -0.251 176.542 176.870 -0.128 0.000 1.121 171 L CA 0.315 55.029 54.840 -0.210 0.000 0.845 171 L CB 0.937 42.870 42.059 -0.210 0.000 1.143 171 L HN 0.591 nan 8.230 nan 0.000 0.452 172 Q N 2.726 122.431 119.800 -0.159 0.000 2.350 172 Q HA 0.227 4.566 4.340 -0.001 0.000 0.255 172 Q C -0.299 175.635 176.000 -0.109 0.000 0.951 172 Q CA -0.312 55.435 55.803 -0.093 0.000 0.751 172 Q CB 1.311 30.020 28.738 -0.048 0.000 1.296 172 Q HN 0.681 nan 8.270 nan 0.000 0.453 173 S N 2.571 118.213 115.700 -0.096 0.000 3.450 173 S HA -0.205 4.265 4.470 -0.001 0.000 0.288 173 S C 0.806 175.334 174.600 -0.119 0.000 1.256 173 S CA 1.187 59.335 58.200 -0.087 0.000 0.910 173 S CB -1.612 61.552 63.200 -0.060 0.000 1.090 173 S HN 1.463 nan 8.310 nan 0.000 0.630 174 G N -0.806 107.895 108.800 -0.166 0.000 2.234 174 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.235 174 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.235 174 G C -0.070 174.658 174.900 -0.287 0.000 0.997 174 G CA 0.211 45.184 45.100 -0.212 0.000 0.623 174 G HN 0.750 nan 8.290 nan 0.000 0.514 175 L N -0.664 120.406 121.223 -0.255 0.000 2.286 175 L HA 0.767 5.106 4.340 -0.001 0.000 0.265 175 L C 0.086 176.713 176.870 -0.406 0.000 1.012 175 L CA -1.726 52.966 54.840 -0.248 0.000 0.818 175 L CB 1.038 43.032 42.059 -0.108 0.000 1.337 175 L HN 0.029 nan 8.230 nan 0.000 0.438 176 Y N -0.578 119.534 120.300 -0.313 0.000 2.310 176 Y HA 0.409 4.958 4.550 -0.002 0.000 0.326 176 Y C 0.207 175.808 175.900 -0.498 0.000 1.151 176 Y CA -0.281 57.516 58.100 -0.505 0.000 1.195 176 Y CB 1.676 39.643 38.460 -0.822 0.000 1.210 176 Y HN 0.349 nan 8.280 nan 0.000 0.483 177 T N 5.231 119.770 114.554 -0.025 0.000 2.812 177 T HA 0.607 4.957 4.350 -0.001 0.000 0.282 177 T C -0.611 174.207 174.700 0.196 0.000 0.990 177 T CA -0.781 61.376 62.100 0.094 0.000 0.960 177 T CB 0.637 69.549 68.868 0.074 0.000 0.948 177 T HN 0.547 nan 8.240 nan 0.000 0.438 178 M N 1.025 120.794 119.600 0.281 0.000 2.691 178 M HA 0.901 5.380 4.480 -0.001 0.000 0.293 178 M C -0.435 175.993 176.300 0.214 0.000 1.259 178 M CA -0.840 54.611 55.300 0.250 0.000 0.827 178 M CB 1.721 34.489 32.600 0.280 0.000 1.753 178 M HN 0.395 nan 8.290 nan 0.000 0.465 179 S N -0.429 115.415 115.700 0.240 0.000 2.599 179 S HA 0.901 5.371 4.470 -0.001 0.000 0.294 179 S C -0.869 173.972 174.600 0.403 0.000 1.094 179 S CA -0.637 57.712 58.200 0.249 0.000 0.931 179 S CB 1.652 64.940 63.200 0.147 0.000 1.093 179 S HN 1.046 nan 8.310 nan 0.000 0.488 180 S N 0.713 116.650 115.700 0.395 0.000 2.526 180 S HA 0.794 5.264 4.470 -0.001 0.000 0.293 180 S C -0.568 174.361 174.600 0.548 0.000 1.092 180 S CA -0.454 58.044 58.200 0.497 0.000 0.980 180 S CB 1.192 64.661 63.200 0.448 0.000 1.048 180 S HN 1.297 nan 8.310 nan 0.000 0.483 181 S N 2.299 118.276 115.700 0.462 0.000 2.607 181 S HA 0.866 5.335 4.470 -0.001 0.000 0.303 181 S C -1.000 173.486 174.600 -0.191 0.000 1.086 181 S CA -0.759 57.555 58.200 0.190 0.000 0.995 181 S CB 1.617 64.977 63.200 0.268 0.000 1.084 181 S HN 0.928 nan 8.310 nan 0.000 0.507 182 V N 1.558 121.133 119.914 -0.566 0.000 2.655 182 V HA 0.561 4.680 4.120 -0.001 0.000 0.301 182 V C -0.949 174.855 176.094 -0.484 0.000 1.082 182 V CA -0.169 61.671 62.300 -0.766 0.000 0.899 182 V CB 2.093 32.963 31.823 -1.588 0.000 1.014 182 V HN 1.147 nan 8.190 nan 0.000 0.429 183 T N 6.293 120.671 114.554 -0.293 0.000 2.795 183 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 183 T C -0.362 174.237 174.700 -0.169 0.000 0.980 183 T CA -0.219 61.768 62.100 -0.189 0.000 1.012 183 T CB 1.335 70.149 68.868 -0.090 0.000 0.936 183 T HN 1.043 nan 8.240 nan 0.000 0.457 184 V N 1.427 121.261 119.914 -0.132 0.000 3.130 184 V HA 0.793 4.912 4.120 -0.001 0.000 0.310 184 V C -3.105 172.982 176.094 -0.013 0.000 1.158 184 V CA -3.375 58.883 62.300 -0.070 0.000 1.029 184 V CB 1.719 33.507 31.823 -0.059 0.000 1.057 184 V HN 0.478 nan 8.190 nan 0.000 0.436 185 P HA 0.153 nan 4.420 nan 0.000 0.268 185 P C 0.052 177.392 177.300 0.067 0.000 1.205 185 P CA 0.249 63.368 63.100 0.032 0.000 0.771 185 P CB 0.724 32.441 31.700 0.029 0.000 0.858 186 S N 1.918 117.658 115.700 0.067 0.000 4.069 186 S HA 0.237 4.706 4.470 -0.001 0.000 0.192 186 S C 0.466 175.114 174.600 0.081 0.000 1.441 186 S CA 0.561 58.819 58.200 0.096 0.000 0.994 186 S CB -1.734 61.512 63.200 0.077 0.000 1.456 186 S HN 0.507 nan 8.310 nan 0.000 0.458 187 S N -0.376 115.376 115.700 0.087 0.000 3.029 187 S HA -0.038 4.431 4.470 -0.001 0.000 0.146 187 S C 0.912 175.547 174.600 0.058 0.000 0.800 187 S CA 0.112 58.342 58.200 0.051 0.000 1.619 187 S CB -0.919 62.301 63.200 0.033 0.000 1.119 187 S HN 0.394 nan 8.310 nan 0.000 0.632 188 T N 0.901 115.511 114.554 0.094 0.000 3.054 188 T HA 0.265 4.614 4.350 -0.001 0.000 0.259 188 T C -0.279 174.535 174.700 0.191 0.000 1.092 188 T CA 0.798 62.963 62.100 0.109 0.000 1.121 188 T CB 0.025 68.949 68.868 0.093 0.000 0.912 188 T HN 0.606 nan 8.240 nan 0.000 0.489 189 W N 1.968 123.271 121.300 0.006 0.000 3.138 189 W HA 0.427 5.086 4.660 -0.001 0.000 0.331 189 W C -2.410 174.116 176.519 0.012 0.000 1.166 189 W CA -2.048 55.305 57.345 0.013 0.000 1.212 189 W CB 1.594 31.062 29.460 0.013 0.000 1.399 189 W HN -0.249 nan 8.180 nan 0.000 0.514 190 P HA -0.067 nan 4.420 nan 0.000 0.245 190 P C 1.325 178.348 177.300 -0.462 0.000 1.212 190 P CA 1.245 63.558 63.100 -1.312 0.000 0.774 190 P CB 0.043 30.900 31.700 -1.406 0.000 0.999 191 S N -1.236 114.341 115.700 -0.204 0.000 2.400 191 S HA -0.120 4.349 4.470 -0.001 0.000 0.232 191 S C 0.925 175.514 174.600 -0.020 0.000 1.025 191 S CA 0.699 58.845 58.200 -0.090 0.000 0.993 191 S CB -0.570 62.602 63.200 -0.046 0.000 0.808 191 S HN 0.224 nan 8.310 nan 0.000 0.478 192 E N 0.961 121.190 120.200 0.049 0.000 2.227 192 E HA 0.301 4.651 4.350 -0.001 0.000 0.268 192 E C -0.838 175.869 176.600 0.178 0.000 0.990 192 E CA -0.439 56.024 56.400 0.104 0.000 0.856 192 E CB 1.413 31.188 29.700 0.124 0.000 1.159 192 E HN 0.160 nan 8.360 nan 0.000 0.401 193 T N 1.527 116.175 114.554 0.156 0.000 2.775 193 T HA 0.116 4.465 4.350 -0.001 0.000 0.281 193 T C -0.025 174.827 174.700 0.254 0.000 0.908 193 T CA -0.259 61.956 62.100 0.191 0.000 1.123 193 T CB -0.155 68.789 68.868 0.127 0.000 0.879 193 T HN 0.076 nan 8.240 nan 0.000 0.547 194 V N 4.945 125.080 119.914 0.369 0.000 2.385 194 V HA 0.292 4.412 4.120 -0.001 0.000 0.269 194 V C 0.650 176.913 176.094 0.283 0.000 1.043 194 V CA -0.387 62.082 62.300 0.281 0.000 0.906 194 V CB 1.067 32.971 31.823 0.136 0.000 0.995 194 V HN 0.845 nan 8.190 nan 0.000 0.467 195 T N 4.650 119.354 114.554 0.249 0.000 2.786 195 T HA 0.293 4.642 4.350 -0.001 0.000 0.283 195 T C -0.195 174.490 174.700 -0.026 0.000 0.992 195 T CA -0.321 61.850 62.100 0.118 0.000 0.954 195 T CB 0.739 69.648 68.868 0.067 0.000 0.934 195 T HN 0.923 nan 8.240 nan 0.000 0.440 196 c N 3.567 121.959 118.600 -0.348 0.000 2.265 196 c HA 0.816 5.385 4.570 -0.001 0.000 0.332 196 c C 0.632 174.428 174.090 -0.489 0.000 1.248 196 c CA -0.877 54.922 56.329 -0.884 0.000 1.727 196 c CB -0.611 40.938 42.510 -1.603 0.000 2.348 196 c HN 0.740 nan 8.230 nan 0.000 0.519 197 S N 3.899 119.360 115.700 -0.397 0.000 2.429 197 S HA 0.658 5.128 4.470 -0.001 0.000 0.302 197 S C -0.584 173.868 174.600 -0.246 0.000 1.115 197 S CA -0.380 57.676 58.200 -0.241 0.000 1.095 197 S CB 0.618 63.726 63.200 -0.154 0.000 0.987 197 S HN 0.889 nan 8.310 nan 0.000 0.474 198 V N 4.756 124.548 119.914 -0.203 0.000 2.357 198 V HA 0.705 4.825 4.120 -0.001 0.000 0.284 198 V C 0.342 176.356 176.094 -0.133 0.000 1.018 198 V CA -0.735 61.454 62.300 -0.186 0.000 0.841 198 V CB 0.972 32.679 31.823 -0.194 0.000 0.991 198 V HN 1.019 nan 8.190 nan 0.000 0.437 199 A N 3.740 126.490 122.820 -0.117 0.000 2.276 199 A HA 0.579 4.898 4.320 -0.001 0.000 0.316 199 A C -0.254 177.298 177.584 -0.053 0.000 1.229 199 A CA -0.382 51.607 52.037 -0.080 0.000 0.851 199 A CB 0.220 19.172 19.000 -0.080 0.000 1.165 199 A HN 0.949 nan 8.150 nan 0.000 0.513 200 H N 5.016 123.995 119.070 -0.150 0.000 2.645 200 H HA 0.284 4.838 4.556 -0.002 0.000 0.257 200 H C -2.307 172.962 175.328 -0.098 0.000 1.269 200 H CA -1.738 54.216 56.048 -0.158 0.000 1.409 200 H CB 1.408 31.066 29.762 -0.173 0.000 1.434 200 H HN 0.392 nan 8.280 nan 0.000 0.505 201 P HA -0.079 nan 4.420 nan 0.000 0.218 201 P C 1.469 178.620 177.300 -0.249 0.000 1.149 201 P CA 1.369 64.345 63.100 -0.206 0.000 0.817 201 P CB 0.222 31.822 31.700 -0.166 0.000 0.785 202 A N 0.175 122.731 122.820 -0.441 0.000 2.032 202 A HA -0.186 4.133 4.320 -0.001 0.000 0.221 202 A C 2.017 179.516 177.584 -0.142 0.000 1.165 202 A CA 2.308 54.157 52.037 -0.312 0.000 0.645 202 A CB -1.338 17.443 19.000 -0.366 0.000 0.807 202 A HN 0.371 nan 8.150 nan 0.000 0.453 203 S N -2.726 112.926 115.700 -0.079 0.000 2.602 203 S HA 0.360 4.830 4.470 -0.001 0.000 0.240 203 S C 0.471 175.107 174.600 0.059 0.000 0.992 203 S CA 0.658 58.922 58.200 0.107 0.000 0.971 203 S CB -0.175 63.207 63.200 0.303 0.000 0.855 203 S HN 0.685 nan 8.310 nan 0.000 0.481 204 S N 0.760 116.459 115.700 -0.002 0.000 3.581 204 S HA -0.129 4.340 4.470 -0.001 0.000 0.354 204 S C 0.013 174.617 174.600 0.006 0.000 1.059 204 S CA 1.133 59.328 58.200 -0.008 0.000 1.060 204 S CB -1.995 61.203 63.200 -0.004 0.000 0.908 204 S HN 0.804 nan 8.310 nan 0.000 0.475 205 T N 1.547 116.115 114.554 0.022 0.000 2.861 205 T HA 0.580 4.930 4.350 -0.001 0.000 0.287 205 T C -0.214 174.485 174.700 -0.001 0.000 1.003 205 T CA -0.418 61.694 62.100 0.018 0.000 0.977 205 T CB 2.046 70.940 68.868 0.043 0.000 0.996 205 T HN 0.068 nan 8.240 nan 0.000 0.448 206 T N 2.427 116.968 114.554 -0.023 0.000 2.881 206 T HA 0.495 4.845 4.350 -0.001 0.000 0.291 206 T C -0.548 174.119 174.700 -0.055 0.000 0.990 206 T CA -0.487 61.585 62.100 -0.045 0.000 0.976 206 T CB 1.109 69.947 68.868 -0.049 0.000 0.970 206 T HN 0.355 nan 8.240 nan 0.000 0.438 207 V N 4.200 124.068 119.914 -0.077 0.000 2.370 207 V HA 0.365 4.484 4.120 -0.001 0.000 0.283 207 V C -0.295 175.739 176.094 -0.100 0.000 1.023 207 V CA -0.943 61.309 62.300 -0.080 0.000 0.857 207 V CB 1.411 33.179 31.823 -0.091 0.000 0.985 207 V HN 0.800 nan 8.190 nan 0.000 0.443 208 D N 4.938 125.290 120.400 -0.079 0.000 2.232 208 D HA 0.375 5.014 4.640 -0.001 0.000 0.242 208 D C -0.223 176.038 176.300 -0.064 0.000 1.093 208 D CA -0.413 53.536 54.000 -0.086 0.000 0.845 208 D CB 1.746 42.512 40.800 -0.056 0.000 1.124 208 D HN 0.296 nan 8.370 nan 0.000 0.467 209 K N 1.931 122.281 120.400 -0.083 0.000 2.358 209 K HA 0.240 4.559 4.320 -0.001 0.000 0.260 209 K C -0.086 176.519 176.600 0.008 0.000 0.956 209 K CA -0.655 55.614 56.287 -0.030 0.000 0.834 209 K CB 2.728 35.211 32.500 -0.028 0.000 1.102 209 K HN 0.316 nan 8.250 nan 0.000 0.431 210 K N 4.338 124.773 120.400 0.059 0.000 2.201 210 K HA 0.242 4.561 4.320 -0.001 0.000 0.278 210 K C -0.389 176.318 176.600 0.179 0.000 1.027 210 K CA -0.596 55.763 56.287 0.119 0.000 0.909 210 K CB 0.688 33.254 32.500 0.111 0.000 1.062 210 K HN 0.362 nan 8.250 nan 0.000 0.465 211 L N 4.164 125.546 121.223 0.264 0.000 2.305 211 L HA 0.261 4.601 4.340 -0.001 0.000 0.281 211 L C -0.105 177.077 176.870 0.520 0.000 1.085 211 L CA 0.128 55.157 54.840 0.315 0.000 0.813 211 L CB 1.269 43.436 42.059 0.180 0.000 1.157 211 L HN 0.784 nan 8.230 nan 0.000 0.436 212 E N 4.822 125.285 120.200 0.437 0.000 2.199 212 E HA 0.401 4.751 4.350 -0.001 0.000 0.265 212 E C -2.228 174.601 176.600 0.382 0.000 0.882 212 E CA -1.845 54.765 56.400 0.350 0.000 0.759 212 E CB 1.899 31.709 29.700 0.184 0.000 1.148 212 E HN 0.330 nan 8.360 nan 0.000 0.412 213 P HA -0.013 nan 4.420 nan 0.000 0.267 213 P C -0.214 177.147 177.300 0.102 0.000 1.201 213 P CA 0.212 63.366 63.100 0.090 0.000 0.775 213 P CB 0.527 32.070 31.700 -0.261 0.000 0.854 584 S N 0.000 115.676 115.700 -0.040 0.000 2.498 584 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 584 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 584 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 584 S HN 0.000 nan 8.310 nan 0.000 0.517