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 2ohk_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.827 175.800 0.045 0.000 0.967 -1 F CA 0.000 58.032 58.000 0.054 0.000 1.383 -1 F CB 0.000 39.034 39.000 0.056 0.000 1.145 0 V N -0.582 119.427 119.914 0.159 0.000 2.720 0 V HA -0.200 3.920 4.120 -0.001 0.000 0.256 0 V C 2.253 178.404 176.094 0.095 0.000 1.082 0 V CA 2.192 64.554 62.300 0.103 0.000 1.101 0 V CB -0.746 31.112 31.823 0.059 0.000 0.693 0 V HN 0.548 nan 8.190 nan 0.000 0.479 1 E N 1.473 121.737 120.200 0.107 0.000 2.160 1 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 1 E C 1.926 178.617 176.600 0.152 0.000 0.991 1 E CA 2.251 58.724 56.400 0.123 0.000 0.810 1 E CB -0.431 29.339 29.700 0.117 0.000 0.742 1 E HN 0.679 nan 8.360 nan 0.000 0.466 2 M N 0.962 120.662 119.600 0.167 0.000 2.510 2 M HA 0.129 4.608 4.480 -0.001 0.000 0.256 2 M C 0.589 176.947 176.300 0.097 0.000 1.132 2 M CA -0.070 55.324 55.300 0.156 0.000 1.105 2 M CB 0.785 33.499 32.600 0.191 0.000 1.375 2 M HN -0.191 nan 8.290 nan 0.000 0.477 3 V N 2.780 122.742 119.914 0.080 0.000 2.599 3 V HA -0.113 4.007 4.120 -0.001 0.000 0.300 3 V C 0.641 176.736 176.094 0.001 0.000 1.034 3 V CA 0.968 63.292 62.300 0.039 0.000 1.115 3 V CB 0.324 32.166 31.823 0.031 0.000 0.934 3 V HN 0.576 nan 8.190 nan 0.000 0.485 4 D N 3.125 123.521 120.400 -0.006 0.000 3.041 4 D HA -0.181 4.458 4.640 -0.001 0.000 0.220 4 D C 0.992 177.254 176.300 -0.062 0.000 1.157 4 D CA 1.133 55.115 54.000 -0.031 0.000 0.876 4 D CB -0.908 39.867 40.800 -0.042 0.000 1.107 4 D HN 0.887 nan 8.370 nan 0.000 0.422 5 N N 0.108 118.786 118.700 -0.036 0.000 2.461 5 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 5 N C 0.422 175.924 175.510 -0.012 0.000 1.134 5 N CA 0.295 53.325 53.050 -0.033 0.000 0.878 5 N CB -0.073 38.454 38.487 0.066 0.000 0.972 5 N HN 0.403 nan 8.380 nan 0.000 0.456 6 L N 0.014 121.220 121.223 -0.028 0.000 2.334 6 L HA 0.559 4.899 4.340 -0.001 0.000 0.276 6 L C 0.250 177.042 176.870 -0.130 0.000 1.014 6 L CA -0.826 53.983 54.840 -0.050 0.000 0.815 6 L CB 1.668 43.749 42.059 0.037 0.000 1.268 6 L HN -0.048 nan 8.230 nan 0.000 0.428 7 R N 0.483 120.741 120.500 -0.403 0.000 2.869 7 R HA 0.906 5.246 4.340 -0.001 0.000 0.263 7 R C -0.654 175.133 176.300 -0.854 0.000 1.066 7 R CA -0.753 55.017 56.100 -0.549 0.000 0.960 7 R CB 2.325 32.312 30.300 -0.522 0.000 1.221 7 R HN 0.804 nan 8.270 nan 0.000 0.474 8 G N 0.326 108.807 108.800 -0.531 0.000 2.320 8 G HA2 0.329 4.288 3.960 -0.001 0.000 0.296 8 G HA3 0.329 4.288 3.960 -0.001 0.000 0.296 8 G C -1.856 172.965 174.900 -0.131 0.000 1.306 8 G CA -0.825 44.094 45.100 -0.302 0.000 0.836 8 G HN 0.296 nan 8.290 nan 0.000 0.517 9 K N -0.120 120.236 120.400 -0.072 0.000 2.426 9 K HA 0.648 4.967 4.320 -0.001 0.000 0.251 9 K C -0.019 176.526 176.600 -0.092 0.000 0.941 9 K CA -0.642 55.611 56.287 -0.057 0.000 0.808 9 K CB 2.216 34.723 32.500 0.011 0.000 1.265 9 K HN 0.642 nan 8.250 nan 0.000 0.432 10 S N 0.784 116.436 115.700 -0.080 0.000 2.626 10 S HA 0.134 4.604 4.470 -0.001 0.000 0.303 10 S C 1.232 175.811 174.600 -0.034 0.000 1.256 10 S CA 1.670 59.831 58.200 -0.064 0.000 1.069 10 S CB -0.508 62.670 63.200 -0.037 0.000 0.807 10 S HN 0.867 nan 8.310 nan 0.000 0.500 11 G N 4.204 112.988 108.800 -0.027 0.000 2.267 11 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 11 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 11 G C 0.541 175.457 174.900 0.028 0.000 0.998 11 G CA 0.650 45.752 45.100 0.003 0.000 0.620 11 G HN 0.740 nan 8.290 nan 0.000 0.529 12 Q N 0.504 120.330 119.800 0.044 0.000 2.220 12 Q HA 0.465 4.805 4.340 -0.001 0.000 0.205 12 Q C 1.235 177.326 176.000 0.152 0.000 0.865 12 Q CA 0.334 56.236 55.803 0.166 0.000 0.960 12 Q CB 0.842 29.713 28.738 0.222 0.000 1.097 12 Q HN 1.667 nan 8.270 nan 0.000 0.493 13 G N 0.714 109.502 108.800 -0.020 0.000 2.796 13 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.571 13 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.571 13 G C -1.213 173.591 174.900 -0.160 0.000 1.370 13 G CA -0.897 44.159 45.100 -0.072 0.000 0.856 13 G HN 0.212 nan 8.290 nan 0.000 0.538 14 Y N 0.182 120.423 120.300 -0.098 0.000 2.341 14 Y HA 0.649 5.199 4.550 -0.001 0.000 0.337 14 Y C 0.635 176.474 175.900 -0.102 0.000 1.014 14 Y CA -0.220 57.804 58.100 -0.126 0.000 1.111 14 Y CB 1.710 40.102 38.460 -0.114 0.000 1.194 14 Y HN 0.779 nan 8.280 nan 0.000 0.462 15 Y N 0.399 120.724 120.300 0.041 0.000 2.536 15 Y HA 0.820 5.370 4.550 -0.001 0.000 0.347 15 Y C -1.540 174.381 175.900 0.035 0.000 1.000 15 Y CA -1.754 56.345 58.100 -0.002 0.000 1.051 15 Y CB 0.928 39.411 38.460 0.039 0.000 1.259 15 Y HN 0.417 nan 8.280 nan 0.000 0.468 16 V N 2.218 122.259 119.914 0.211 0.000 2.715 16 V HA 0.376 4.495 4.120 -0.001 0.000 0.310 16 V C -0.612 175.596 176.094 0.189 0.000 1.054 16 V CA -0.889 61.499 62.300 0.146 0.000 0.928 16 V CB 1.750 33.597 31.823 0.041 0.000 1.007 16 V HN 0.984 nan 8.190 nan 0.000 0.437 17 E N 5.301 125.613 120.200 0.186 0.000 2.316 17 E HA 0.410 4.759 4.350 -0.001 0.000 0.275 17 E C -0.750 175.885 176.600 0.057 0.000 1.029 17 E CA -0.142 56.342 56.400 0.140 0.000 0.871 17 E CB 0.764 30.565 29.700 0.169 0.000 1.022 17 E HN 0.655 nan 8.360 nan 0.000 0.418 18 M N 2.083 121.698 119.600 0.026 0.000 2.727 18 M HA 0.358 4.838 4.480 -0.001 0.000 0.300 18 M C -0.515 175.783 176.300 -0.004 0.000 1.246 18 M CA -0.956 54.331 55.300 -0.021 0.000 0.835 18 M CB 2.430 34.990 32.600 -0.066 0.000 1.755 18 M HN 0.538 nan 8.290 nan 0.000 0.473 19 T N -0.822 113.725 114.554 -0.011 0.000 2.876 19 T HA 0.822 5.171 4.350 -0.001 0.000 0.289 19 T C -0.945 173.764 174.700 0.014 0.000 1.014 19 T CA -0.737 61.365 62.100 0.004 0.000 0.986 19 T CB 1.564 70.434 68.868 0.002 0.000 1.021 19 T HN 0.420 nan 8.240 nan 0.000 0.458 20 V N 1.743 121.659 119.914 0.003 0.000 2.789 20 V HA 0.885 5.005 4.120 -0.001 0.000 0.311 20 V C 0.891 177.025 176.094 0.068 0.000 1.073 20 V CA 0.313 62.601 62.300 -0.020 0.000 0.921 20 V CB 1.041 32.700 31.823 -0.274 0.000 1.009 20 V HN 1.674 nan 8.190 nan 0.000 0.426 21 G N 3.807 112.684 108.800 0.129 0.000 2.829 21 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.628 21 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.628 21 G C -0.407 174.567 174.900 0.124 0.000 1.412 21 G CA -0.241 44.977 45.100 0.197 0.000 0.864 21 G HN 1.088 nan 8.290 nan 0.000 0.544 22 S N 2.433 118.203 115.700 0.117 0.000 2.659 22 S HA 0.717 5.186 4.470 -0.001 0.000 0.312 22 S C -2.135 172.504 174.600 0.066 0.000 1.114 22 S CA -0.690 57.556 58.200 0.076 0.000 1.063 22 S CB 2.679 65.920 63.200 0.067 0.000 0.996 22 S HN 0.820 nan 8.310 nan 0.000 0.478 23 P HA 0.311 nan 4.420 nan 0.000 0.274 23 P C -2.934 174.393 177.300 0.046 0.000 1.246 23 P CA -1.711 61.413 63.100 0.039 0.000 0.795 23 P CB -0.769 30.945 31.700 0.024 0.000 1.006 24 P HA 0.151 nan 4.420 nan 0.000 0.267 24 P C -0.549 176.770 177.300 0.031 0.000 1.209 24 P CA 0.431 63.552 63.100 0.035 0.000 0.763 24 P CB 0.182 31.893 31.700 0.018 0.000 0.816 25 Q N 1.472 121.299 119.800 0.044 0.000 2.314 25 Q HA 0.289 4.629 4.340 -0.001 0.000 0.259 25 Q C -0.191 175.818 176.000 0.014 0.000 0.951 25 Q CA -0.397 55.426 55.803 0.033 0.000 0.909 25 Q CB 0.833 29.616 28.738 0.076 0.000 1.236 25 Q HN 0.354 nan 8.270 nan 0.000 0.444 26 T N 4.138 118.693 114.554 0.002 0.000 2.814 26 T HA 0.385 4.735 4.350 -0.001 0.000 0.297 26 T C -0.168 174.531 174.700 -0.002 0.000 0.956 26 T CA -0.051 62.050 62.100 0.001 0.000 1.123 26 T CB 0.131 68.999 68.868 0.000 0.000 0.902 26 T HN 0.323 nan 8.240 nan 0.000 0.528 27 L N 3.493 124.722 121.223 0.009 0.000 2.409 27 L HA 0.510 4.850 4.340 -0.001 0.000 0.262 27 L C -0.284 176.603 176.870 0.029 0.000 0.992 27 L CA -1.292 53.555 54.840 0.011 0.000 0.817 27 L CB 1.997 44.069 42.059 0.021 0.000 1.350 27 L HN 0.432 nan 8.230 nan 0.000 0.411 28 N N 2.997 121.696 118.700 -0.002 0.000 2.434 28 N HA 0.521 5.260 4.740 -0.001 0.000 0.272 28 N C -0.983 174.578 175.510 0.084 0.000 1.040 28 N CA -0.298 52.755 53.050 0.005 0.000 0.956 28 N CB 1.854 40.166 38.487 -0.291 0.000 1.108 28 N HN 0.318 nan 8.380 nan 0.000 0.481 29 I N 2.595 123.253 120.570 0.146 0.000 2.447 29 I HA 0.228 4.397 4.170 -0.001 0.000 0.287 29 I C 0.024 176.181 176.117 0.066 0.000 1.023 29 I CA -0.832 60.543 61.300 0.126 0.000 1.083 29 I CB 1.570 39.639 38.000 0.116 0.000 1.245 29 I HN 0.273 nan 8.210 nan 0.000 0.434 30 L N 7.056 128.221 121.223 -0.096 0.000 2.513 30 L HA 0.085 4.425 4.340 -0.001 0.000 0.272 30 L C -0.039 176.730 176.870 -0.168 0.000 1.187 30 L CA 0.457 55.120 54.840 -0.295 0.000 0.895 30 L CB 0.659 42.241 42.059 -0.794 0.000 1.147 30 L HN 0.333 nan 8.230 nan 0.000 0.483 31 V N 4.953 124.792 119.914 -0.124 0.000 2.389 31 V HA 0.217 4.337 4.120 -0.001 0.000 0.264 31 V C -0.347 175.666 176.094 -0.136 0.000 1.049 31 V CA -0.261 61.958 62.300 -0.135 0.000 0.932 31 V CB 1.015 32.768 31.823 -0.116 0.000 1.011 31 V HN 0.714 nan 8.190 nan 0.000 0.475 32 D N 3.180 123.499 120.400 -0.136 0.000 2.440 32 D HA 0.222 4.862 4.640 -0.001 0.000 0.252 32 D C 1.088 177.351 176.300 -0.062 0.000 1.180 32 D CA -0.208 53.742 54.000 -0.084 0.000 0.894 32 D CB 1.737 42.507 40.800 -0.050 0.000 1.111 32 D HN 0.582 nan 8.370 nan 0.000 0.544 33 T N -0.212 114.310 114.554 -0.054 0.000 3.160 33 T HA 0.126 4.476 4.350 -0.001 0.000 0.257 33 T C 1.471 176.289 174.700 0.196 0.000 1.147 33 T CA 0.368 62.494 62.100 0.044 0.000 1.064 33 T CB 0.154 68.936 68.868 -0.144 0.000 0.949 33 T HN 0.282 nan 8.240 nan 0.000 0.526 34 G N 0.695 109.569 108.800 0.124 0.000 3.233 34 G HA2 0.456 4.415 3.960 -0.001 0.000 0.234 34 G HA3 0.456 4.415 3.960 -0.001 0.000 0.234 34 G C 0.263 175.240 174.900 0.128 0.000 1.137 34 G CA 0.126 45.332 45.100 0.176 0.000 0.763 34 G HN 0.806 nan 8.290 nan 0.000 0.549 35 S N -2.090 113.644 115.700 0.056 0.000 2.643 35 S HA 0.620 5.090 4.470 -0.001 0.000 0.270 35 S C -0.190 174.421 174.600 0.019 0.000 1.166 35 S CA -0.213 58.009 58.200 0.038 0.000 0.815 35 S CB 1.635 64.925 63.200 0.151 0.000 1.139 35 S HN -0.025 nan 8.310 nan 0.000 0.472 36 S N 0.200 115.928 115.700 0.047 0.000 2.960 36 S HA 0.373 4.843 4.470 -0.001 0.000 0.256 36 S C -0.404 174.276 174.600 0.133 0.000 1.017 36 S CA -0.550 57.685 58.200 0.057 0.000 1.144 36 S CB -0.248 62.964 63.200 0.019 0.000 1.109 36 S HN 0.628 nan 8.310 nan 0.000 0.638 37 N N 1.566 120.379 118.700 0.189 0.000 2.430 37 N HA 0.362 5.102 4.740 -0.001 0.000 0.292 37 N C -1.636 174.035 175.510 0.268 0.000 1.051 37 N CA -0.285 52.916 53.050 0.251 0.000 0.917 37 N CB 1.202 39.901 38.487 0.352 0.000 1.164 37 N HN 0.143 nan 8.380 nan 0.000 0.484 38 F N 2.609 122.605 119.950 0.076 0.000 2.390 38 F HA 0.508 5.035 4.527 -0.001 0.000 0.361 38 F C -0.540 175.235 175.800 -0.042 0.000 1.124 38 F CA -1.358 56.638 58.000 -0.007 0.000 1.149 38 F CB -0.018 38.977 39.000 -0.009 0.000 1.160 38 F HN 0.402 nan 8.300 nan 0.000 0.501 39 A N 6.209 128.821 122.820 -0.346 0.000 2.422 39 A HA 0.773 5.093 4.320 -0.001 0.000 0.302 39 A C -1.506 175.786 177.584 -0.487 0.000 1.041 39 A CA -0.367 51.319 52.037 -0.585 0.000 0.708 39 A CB 1.420 19.770 19.000 -1.084 0.000 1.257 39 A HN 1.160 nan 8.150 nan 0.000 0.414 40 V N -0.037 119.635 119.914 -0.403 0.000 2.789 40 V HA 0.906 5.026 4.120 -0.001 0.000 0.311 40 V C 0.412 176.530 176.094 0.040 0.000 1.073 40 V CA -0.247 61.959 62.300 -0.155 0.000 0.921 40 V CB 1.194 32.849 31.823 -0.280 0.000 1.009 40 V HN 1.687 nan 8.190 nan 0.000 0.426 41 G N 2.150 111.068 108.800 0.196 0.000 2.265 41 G HA2 0.481 4.440 3.960 -0.001 0.000 0.240 41 G HA3 0.481 4.440 3.960 -0.001 0.000 0.240 41 G C 0.598 175.592 174.900 0.158 0.000 1.270 41 G CA 0.254 45.450 45.100 0.160 0.000 0.901 41 G HN 1.984 nan 8.290 nan 0.000 0.507 42 A N 1.538 124.430 122.820 0.120 0.000 2.635 42 A HA 0.778 5.098 4.320 -0.001 0.000 0.279 42 A C 0.806 178.375 177.584 -0.025 0.000 1.122 42 A CA 0.828 52.945 52.037 0.134 0.000 0.965 42 A CB 0.233 19.285 19.000 0.086 0.000 1.221 42 A HN 1.767 nan 8.150 nan 0.000 0.566 43 A N 0.477 123.136 122.820 -0.269 0.000 2.556 43 A HA 0.763 5.083 4.320 -0.001 0.000 0.294 43 A C -3.009 174.022 177.584 -0.922 0.000 1.091 43 A CA -1.596 50.111 52.037 -0.551 0.000 0.704 43 A CB 0.962 19.823 19.000 -0.231 0.000 1.300 43 A HN -0.018 nan 8.150 nan 0.000 0.406 44 P HA 0.058 nan 4.420 nan 0.000 0.226 44 P C -0.332 176.785 177.300 -0.306 0.000 1.783 44 P CA 0.265 62.942 63.100 -0.705 0.000 0.980 44 P CB -0.988 30.472 31.700 -0.399 0.000 1.967 45 H N 3.651 122.516 119.070 -0.341 0.000 3.070 45 H HA 0.024 4.579 4.556 -0.001 0.000 0.313 45 H C -0.822 174.373 175.328 -0.222 0.000 0.997 45 H CA -0.786 55.105 56.048 -0.261 0.000 1.438 45 H CB 0.780 30.398 29.762 -0.240 0.000 1.455 45 H HN 0.140 nan 8.280 nan 0.000 0.575 46 P HA -0.185 nan 4.420 nan 0.000 0.222 46 P C 0.735 178.127 177.300 0.154 0.000 1.147 46 P CA 0.980 64.019 63.100 -0.101 0.000 0.790 46 P CB 0.152 31.759 31.700 -0.156 0.000 0.780 47 F N -0.524 119.487 119.950 0.101 0.000 2.661 47 F HA 0.117 4.643 4.527 -0.001 0.000 0.298 47 F C 1.506 177.197 175.800 -0.181 0.000 1.137 47 F CA -0.439 57.556 58.000 -0.009 0.000 1.454 47 F CB -1.014 38.021 39.000 0.059 0.000 1.103 47 F HN -0.151 nan 8.300 nan 0.000 0.577 48 L N 0.130 121.352 121.223 -0.002 0.000 2.292 48 L HA 0.197 4.537 4.340 -0.001 0.000 0.284 48 L C 1.683 178.498 176.870 -0.093 0.000 1.065 48 L CA -0.444 54.312 54.840 -0.139 0.000 0.806 48 L CB 1.088 43.011 42.059 -0.226 0.000 1.175 48 L HN 0.103 nan 8.230 nan 0.000 0.431 49 H N 3.401 122.418 119.070 -0.087 0.000 2.428 49 H HA 0.024 4.580 4.556 -0.001 0.000 0.296 49 H C 0.362 175.667 175.328 -0.039 0.000 1.062 49 H CA 0.839 56.853 56.048 -0.058 0.000 1.350 49 H CB 0.412 30.122 29.762 -0.087 0.000 1.403 49 H HN 0.572 nan 8.280 nan 0.000 0.533 50 R N -0.724 119.831 120.500 0.092 0.000 2.747 50 R HA 0.350 4.690 4.340 -0.001 0.000 0.272 50 R C -1.854 174.493 176.300 0.078 0.000 1.032 50 R CA -0.942 55.159 56.100 0.002 0.000 0.896 50 R CB 1.633 31.893 30.300 -0.067 0.000 1.253 50 R HN 0.068 nan 8.270 nan 0.000 0.461 51 Y N -2.570 117.714 120.300 -0.026 0.000 2.624 51 Y HA 0.473 5.023 4.550 -0.001 0.000 0.334 51 Y C -1.619 174.321 175.900 0.066 0.000 1.155 51 Y CA -1.622 56.470 58.100 -0.012 0.000 1.046 51 Y CB 0.617 39.048 38.460 -0.048 0.000 1.316 51 Y HN 0.570 nan 8.280 nan 0.000 0.457 52 Y N 3.032 123.385 120.300 0.089 0.000 2.496 52 Y HA 0.287 4.836 4.550 -0.001 0.000 0.334 52 Y C -0.405 175.519 175.900 0.039 0.000 1.080 52 Y CA -0.633 57.474 58.100 0.012 0.000 1.355 52 Y CB 0.797 39.252 38.460 -0.009 0.000 1.193 52 Y HN 0.727 nan 8.280 nan 0.000 0.523 53 Q N 7.270 127.027 119.800 -0.071 0.000 2.560 53 Q HA 0.257 4.596 4.340 -0.001 0.000 0.238 53 Q C 0.966 176.733 176.000 -0.388 0.000 1.079 53 Q CA -0.389 55.299 55.803 -0.191 0.000 0.866 53 Q CB 0.850 29.513 28.738 -0.126 0.000 1.153 53 Q HN 0.796 nan 8.270 nan 0.000 0.530 54 R N 0.999 121.074 120.500 -0.708 0.000 2.159 54 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 54 R C 2.172 178.196 176.300 -0.461 0.000 1.131 54 R CA 1.382 56.966 56.100 -0.860 0.000 0.982 54 R CB 0.121 29.691 30.300 -1.217 0.000 0.868 54 R HN 0.590 nan 8.270 nan 0.000 0.453 55 Q N 1.017 120.635 119.800 -0.303 0.000 2.291 55 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 55 Q C 1.561 177.505 176.000 -0.093 0.000 0.976 55 Q CA 1.470 57.179 55.803 -0.157 0.000 0.875 55 Q CB -0.201 28.471 28.738 -0.109 0.000 0.927 55 Q HN 0.436 nan 8.270 nan 0.000 0.450 56 L N 1.041 122.207 121.223 -0.096 0.000 2.591 56 L HA 0.181 4.520 4.340 -0.001 0.000 0.228 56 L C 0.908 177.780 176.870 0.003 0.000 1.133 56 L CA -0.071 54.746 54.840 -0.039 0.000 0.880 56 L CB 0.279 42.316 42.059 -0.036 0.000 1.033 56 L HN 0.019 nan 8.230 nan 0.000 0.450 57 S N -0.714 114.993 115.700 0.013 0.000 2.474 57 S HA 0.187 4.657 4.470 -0.001 0.000 0.321 57 S C 1.175 175.843 174.600 0.113 0.000 1.080 57 S CA -0.565 57.689 58.200 0.090 0.000 1.106 57 S CB 1.274 64.578 63.200 0.172 0.000 0.984 57 S HN 0.292 nan 8.310 nan 0.000 0.464 58 S N 3.011 118.766 115.700 0.091 0.000 2.474 58 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 58 S C 1.417 176.077 174.600 0.100 0.000 0.997 58 S CA 1.198 59.449 58.200 0.084 0.000 0.949 58 S CB -0.694 62.541 63.200 0.057 0.000 0.766 58 S HN 0.846 nan 8.310 nan 0.000 0.517 59 T N -2.425 112.204 114.554 0.126 0.000 3.069 59 T HA 0.228 4.578 4.350 -0.001 0.000 0.252 59 T C 0.267 175.055 174.700 0.147 0.000 1.053 59 T CA -0.600 61.568 62.100 0.113 0.000 0.964 59 T CB -0.646 68.281 68.868 0.099 0.000 1.005 59 T HN 0.434 nan 8.240 nan 0.000 0.532 60 Y N 3.174 123.525 120.300 0.085 0.000 2.597 60 Y HA 0.396 4.946 4.550 -0.001 0.000 0.336 60 Y C 0.120 176.060 175.900 0.067 0.000 1.216 60 Y CA -0.737 57.421 58.100 0.098 0.000 1.463 60 Y CB 0.431 38.933 38.460 0.071 0.000 1.303 60 Y HN 0.049 nan 8.280 nan 0.000 0.576 61 R N 4.552 124.510 120.500 -0.902 0.000 2.533 61 R HA 0.172 4.512 4.340 -0.001 0.000 0.288 61 R C -1.685 174.042 176.300 -0.954 0.000 1.039 61 R CA -1.051 54.603 56.100 -0.744 0.000 0.909 61 R CB 1.386 31.512 30.300 -0.289 0.000 1.195 61 R HN 0.641 nan 8.270 nan 0.000 0.438 62 D N 2.870 122.881 120.400 -0.648 0.000 2.308 62 D HA 0.104 4.743 4.640 -0.001 0.000 0.251 62 D C 0.569 176.807 176.300 -0.103 0.000 1.127 62 D CA -0.090 53.768 54.000 -0.238 0.000 0.876 62 D CB 1.357 42.175 40.800 0.029 0.000 1.176 62 D HN 0.484 nan 8.370 nan 0.000 0.446 63 L N 3.336 124.545 121.223 -0.024 0.000 2.592 63 L HA 0.186 4.526 4.340 -0.001 0.000 0.227 63 L C 0.756 177.641 176.870 0.025 0.000 1.127 63 L CA -0.089 54.752 54.840 0.002 0.000 0.884 63 L CB -0.054 42.021 42.059 0.026 0.000 1.065 63 L HN 0.424 nan 8.230 nan 0.000 0.457 64 R N 1.044 121.569 120.500 0.041 0.000 3.188 64 R HA -0.211 4.129 4.340 -0.001 0.000 0.247 64 R C -0.124 176.202 176.300 0.044 0.000 0.918 64 R CA 0.663 56.790 56.100 0.046 0.000 0.629 64 R CB -1.577 28.742 30.300 0.031 0.000 1.087 64 R HN 0.278 nan 8.270 nan 0.000 0.462 65 K N -0.270 120.164 120.400 0.057 0.000 2.562 65 K HA 0.524 4.844 4.320 -0.001 0.000 0.267 65 K C -0.476 176.166 176.600 0.069 0.000 0.938 65 K CA -0.190 56.128 56.287 0.053 0.000 0.840 65 K CB 1.975 34.503 32.500 0.046 0.000 1.390 65 K HN 0.149 nan 8.250 nan 0.000 0.428 66 G N 0.837 109.674 108.800 0.062 0.000 2.491 66 G HA2 0.647 4.607 3.960 -0.001 0.000 0.327 66 G HA3 0.647 4.607 3.960 -0.001 0.000 0.327 66 G C -0.944 173.996 174.900 0.066 0.000 1.189 66 G CA -0.680 44.465 45.100 0.075 0.000 0.956 66 G HN 0.421 nan 8.290 nan 0.000 0.491 67 V N -1.463 118.494 119.914 0.071 0.000 2.789 67 V HA 0.644 4.764 4.120 -0.001 0.000 0.311 67 V C -1.441 174.603 176.094 -0.084 0.000 1.073 67 V CA -1.245 61.053 62.300 -0.004 0.000 0.921 67 V CB 1.491 33.311 31.823 -0.005 0.000 1.009 67 V HN 0.728 nan 8.190 nan 0.000 0.426 68 Y N 2.799 122.925 120.300 -0.290 0.000 2.331 68 Y HA 0.764 5.314 4.550 -0.001 0.000 0.334 68 Y C -0.797 174.760 175.900 -0.571 0.000 0.960 68 Y CA -0.806 57.067 58.100 -0.378 0.000 1.130 68 Y CB 2.113 40.433 38.460 -0.232 0.000 1.164 68 Y HN 0.525 nan 8.280 nan 0.000 0.458 69 V N 9.162 128.266 119.914 -1.350 0.000 2.327 69 V HA 0.351 4.471 4.120 -0.001 0.000 0.272 69 V C -2.483 172.803 176.094 -1.347 0.000 1.019 69 V CA -1.587 59.899 62.300 -1.357 0.000 0.814 69 V CB 0.973 31.599 31.823 -1.996 0.000 1.040 69 V HN 0.631 nan 8.190 nan 0.000 0.440 70 P HA 0.454 nan 4.420 nan 0.000 0.290 70 P C -1.284 175.729 177.300 -0.478 0.000 1.276 70 P CA -0.173 62.600 63.100 -0.546 0.000 0.808 70 P CB 1.132 32.761 31.700 -0.117 0.000 0.966 71 Y N -0.776 119.465 120.300 -0.097 0.000 2.699 71 Y HA 0.381 4.931 4.550 -0.001 0.000 0.326 71 Y C 1.227 177.130 175.900 0.005 0.000 1.141 71 Y CA -0.878 57.209 58.100 -0.021 0.000 1.246 71 Y CB 0.234 38.709 38.460 0.025 0.000 1.426 71 Y HN 0.203 nan 8.280 nan 0.000 0.559 72 T N 0.610 115.293 114.554 0.214 0.000 2.734 72 T HA -0.019 4.330 4.350 -0.001 0.000 0.269 72 T C 0.285 175.060 174.700 0.124 0.000 0.964 72 T CA -0.038 62.135 62.100 0.122 0.000 1.226 72 T CB 0.157 69.072 68.868 0.079 0.000 0.910 72 T HN 0.687 nan 8.240 nan 0.000 0.534 73 Q N -0.101 119.761 119.800 0.105 0.000 2.204 73 Q HA -0.162 4.178 4.340 -0.001 0.000 0.158 73 Q C 0.720 176.796 176.000 0.126 0.000 0.604 73 Q CA 2.145 58.007 55.803 0.098 0.000 1.414 73 Q CB -1.742 27.043 28.738 0.080 0.000 1.448 73 Q HN 1.035 nan 8.270 nan 0.000 0.905 74 G N 0.597 109.511 108.800 0.190 0.000 2.521 74 G HA2 0.636 4.596 3.960 -0.001 0.000 0.323 74 G HA3 0.636 4.596 3.960 -0.001 0.000 0.323 74 G C -0.451 174.553 174.900 0.174 0.000 1.211 74 G CA 0.249 45.494 45.100 0.241 0.000 0.979 74 G HN 0.142 nan 8.290 nan 0.000 0.490 75 K N -1.351 119.107 120.400 0.096 0.000 2.610 75 K HA 0.502 4.822 4.320 -0.001 0.000 0.278 75 K C -1.370 175.092 176.600 -0.230 0.000 0.964 75 K CA -0.994 55.149 56.287 -0.239 0.000 0.859 75 K CB 1.262 33.551 32.500 -0.352 0.000 1.434 75 K HN 0.877 nan 8.250 nan 0.000 0.410 76 W N 1.012 121.941 121.300 -0.619 0.000 3.029 76 W HA 0.784 5.444 4.660 -0.001 0.000 0.339 76 W C -1.486 174.708 176.519 -0.543 0.000 1.198 76 W CA -0.616 56.381 57.345 -0.580 0.000 1.148 76 W CB 1.353 30.320 29.460 -0.822 0.000 1.451 76 W HN 0.929 nan 8.180 nan 0.000 0.564 77 E N 0.672 120.905 120.200 0.054 0.000 2.356 77 E HA 0.637 4.987 4.350 -0.001 0.000 0.275 77 E C -0.881 175.889 176.600 0.284 0.000 0.904 77 E CA -0.555 55.860 56.400 0.025 0.000 0.757 77 E CB 2.423 32.134 29.700 0.018 0.000 1.232 77 E HN 0.853 nan 8.360 nan 0.000 0.442 78 G N 1.859 110.821 108.800 0.270 0.000 2.606 78 G HA2 0.378 4.338 3.960 -0.001 0.000 0.300 78 G HA3 0.378 4.338 3.960 -0.001 0.000 0.300 78 G C -1.508 173.503 174.900 0.186 0.000 1.360 78 G CA -0.730 44.520 45.100 0.251 0.000 0.783 78 G HN 0.472 nan 8.290 nan 0.000 0.484 79 E N -0.091 120.204 120.200 0.159 0.000 2.171 79 E HA 0.489 4.839 4.350 -0.001 0.000 0.271 79 E C -0.537 176.165 176.600 0.170 0.000 0.916 79 E CA -0.527 55.959 56.400 0.143 0.000 0.774 79 E CB 2.560 32.333 29.700 0.120 0.000 1.128 79 E HN 0.269 nan 8.360 nan 0.000 0.403 80 L N 2.177 123.493 121.223 0.156 0.000 2.350 80 L HA 0.666 5.005 4.340 -0.001 0.000 0.275 80 L C 0.646 177.611 176.870 0.158 0.000 1.099 80 L CA -0.157 54.775 54.840 0.155 0.000 0.808 80 L CB 1.085 43.217 42.059 0.122 0.000 1.149 80 L HN 0.688 nan 8.230 nan 0.000 0.442 81 G N 0.395 109.295 108.800 0.167 0.000 2.606 81 G HA2 0.623 4.582 3.960 -0.001 0.000 0.300 81 G HA3 0.623 4.582 3.960 -0.001 0.000 0.300 81 G C -1.234 173.725 174.900 0.098 0.000 1.360 81 G CA -0.151 45.011 45.100 0.102 0.000 0.783 81 G HN 0.560 nan 8.290 nan 0.000 0.484 82 T N -2.157 112.406 114.554 0.016 0.000 2.901 82 T HA 0.793 5.142 4.350 -0.001 0.000 0.293 82 T C -1.400 173.371 174.700 0.118 0.000 1.084 82 T CA -0.605 61.543 62.100 0.080 0.000 1.008 82 T CB 2.913 71.802 68.868 0.035 0.000 1.170 82 T HN 0.662 nan 8.240 nan 0.000 0.509 83 D N -0.500 119.999 120.400 0.164 0.000 2.725 83 D HA 0.300 4.940 4.640 -0.001 0.000 0.292 83 D C -1.229 175.162 176.300 0.150 0.000 1.288 83 D CA -0.633 53.483 54.000 0.192 0.000 0.784 83 D CB 1.538 42.531 40.800 0.321 0.000 1.308 83 D HN 0.687 nan 8.370 nan 0.000 0.429 84 L N 1.098 122.401 121.223 0.132 0.000 2.290 84 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 84 L C -0.273 176.659 176.870 0.103 0.000 1.078 84 L CA -0.633 54.267 54.840 0.099 0.000 0.815 84 L CB 1.241 43.346 42.059 0.076 0.000 1.162 84 L HN 0.076 nan 8.230 nan 0.000 0.435 85 V N 2.435 122.412 119.914 0.106 0.000 2.588 85 V HA 0.503 4.623 4.120 -0.001 0.000 0.304 85 V C -0.230 175.913 176.094 0.082 0.000 1.042 85 V CA -0.387 61.977 62.300 0.108 0.000 0.877 85 V CB 1.993 33.922 31.823 0.176 0.000 0.996 85 V HN 0.830 nan 8.190 nan 0.000 0.425 86 S N 4.244 119.966 115.700 0.038 0.000 2.634 86 S HA 0.747 5.216 4.470 -0.001 0.000 0.296 86 S C -0.669 173.924 174.600 -0.011 0.000 1.104 86 S CA -0.622 57.592 58.200 0.023 0.000 0.920 86 S CB 2.013 65.217 63.200 0.006 0.000 1.111 86 S HN 0.561 nan 8.310 nan 0.000 0.493 87 I N 2.450 123.017 120.570 -0.005 0.000 2.464 87 I HA 0.275 4.445 4.170 -0.001 0.000 0.277 87 I C -2.069 174.022 176.117 -0.044 0.000 1.040 87 I CA -2.165 59.123 61.300 -0.021 0.000 1.153 87 I CB 1.635 39.640 38.000 0.008 0.000 1.274 87 I HN 0.374 nan 8.210 nan 0.000 0.469 88 P HA -0.210 nan 4.420 nan 0.000 0.217 88 P C 0.518 177.603 177.300 -0.357 0.000 1.158 88 P CA 1.640 64.579 63.100 -0.268 0.000 0.887 88 P CB 0.011 31.480 31.700 -0.385 0.000 0.792 89 H N -1.095 117.998 119.070 0.038 0.000 2.540 89 H HA 0.548 5.104 4.556 -0.001 0.000 0.264 89 H C 0.995 176.361 175.328 0.062 0.000 1.427 89 H CA 0.081 56.158 56.048 0.048 0.000 1.103 89 H CB -0.281 29.508 29.762 0.044 0.000 1.572 89 H HN 0.128 nan 8.280 nan 0.000 0.511 90 G N 0.927 109.794 108.800 0.111 0.000 2.911 90 G HA2 0.335 4.295 3.960 -0.001 0.000 0.299 90 G HA3 0.335 4.295 3.960 -0.001 0.000 0.299 90 G C -2.809 172.155 174.900 0.105 0.000 1.283 90 G CA -1.274 43.896 45.100 0.116 0.000 0.805 90 G HN -0.052 nan 8.290 nan 0.000 0.548 91 P HA 0.173 nan 4.420 nan 0.000 0.272 91 P C -0.698 176.630 177.300 0.047 0.000 1.223 91 P CA -0.331 62.822 63.100 0.089 0.000 0.784 91 P CB 0.911 32.661 31.700 0.084 0.000 0.923 92 N N 1.342 120.063 118.700 0.035 0.000 3.050 92 N HA 0.251 4.991 4.740 -0.001 0.000 0.289 92 N C -0.496 175.019 175.510 0.009 0.000 1.209 92 N CA -0.161 52.899 53.050 0.017 0.000 1.154 92 N CB -0.803 37.692 38.487 0.013 0.000 1.444 92 N HN 0.206 nan 8.380 nan 0.000 0.529 93 V N -1.690 118.225 119.914 0.002 0.000 3.181 93 V HA 0.744 4.864 4.120 -0.001 0.000 0.308 93 V C -0.187 175.901 176.094 -0.010 0.000 1.214 93 V CA -0.800 61.492 62.300 -0.013 0.000 1.053 93 V CB 1.940 33.742 31.823 -0.036 0.000 1.069 93 V HN 0.104 nan 8.190 nan 0.000 0.441 94 T N 1.642 116.186 114.554 -0.018 0.000 2.916 94 T HA 0.793 5.143 4.350 -0.001 0.000 0.298 94 T C -0.596 174.090 174.700 -0.023 0.000 1.031 94 T CA -0.276 61.822 62.100 -0.003 0.000 0.993 94 T CB 1.561 70.433 68.868 0.007 0.000 1.045 94 T HN 1.678 nan 8.240 nan 0.000 0.454 95 V N 0.817 120.724 119.914 -0.011 0.000 3.078 95 V HA 0.757 4.877 4.120 -0.001 0.000 0.311 95 V C -0.583 175.517 176.094 0.009 0.000 1.138 95 V CA -1.581 60.692 62.300 -0.045 0.000 1.007 95 V CB 2.064 33.798 31.823 -0.149 0.000 1.045 95 V HN 0.847 nan 8.190 nan 0.000 0.432 96 R N 1.878 122.376 120.500 -0.003 0.000 2.196 96 R HA 0.779 5.118 4.340 -0.001 0.000 0.340 96 R C -0.263 176.065 176.300 0.047 0.000 1.043 96 R CA 0.313 56.435 56.100 0.036 0.000 0.883 96 R CB 0.706 31.017 30.300 0.019 0.000 1.078 96 R HN 1.258 nan 8.270 nan 0.000 0.462 97 A N 4.314 127.211 122.820 0.127 0.000 2.356 97 A HA 0.420 4.740 4.320 -0.001 0.000 0.323 97 A C -0.819 176.898 177.584 0.221 0.000 1.119 97 A CA -1.068 51.085 52.037 0.193 0.000 0.790 97 A CB 1.063 20.292 19.000 0.381 0.000 1.273 97 A HN 0.801 nan 8.150 nan 0.000 0.452 98 N N 0.538 119.366 118.700 0.213 0.000 2.454 98 N HA 0.258 4.997 4.740 -0.001 0.000 0.254 98 N C -0.750 174.930 175.510 0.284 0.000 1.228 98 N CA 0.814 53.991 53.050 0.212 0.000 0.900 98 N CB 0.415 39.010 38.487 0.180 0.000 1.089 98 N HN 0.523 nan 8.380 nan 0.000 0.449 99 I N 0.610 121.287 120.570 0.179 0.000 2.512 99 I HA 0.289 4.459 4.170 -0.001 0.000 0.287 99 I C -0.322 175.822 176.117 0.044 0.000 1.069 99 I CA -1.049 60.257 61.300 0.011 0.000 1.056 99 I CB 1.914 39.876 38.000 -0.064 0.000 1.229 99 I HN 0.356 nan 8.210 nan 0.000 0.429 100 A N 4.957 127.756 122.820 -0.035 0.000 2.310 100 A HA 0.710 5.030 4.320 -0.001 0.000 0.300 100 A C 0.457 178.023 177.584 -0.030 0.000 1.269 100 A CA -0.371 51.692 52.037 0.044 0.000 0.909 100 A CB 0.331 19.422 19.000 0.152 0.000 1.144 100 A HN 0.834 nan 8.150 nan 0.000 0.540 101 A N 4.284 127.164 122.820 0.101 0.000 2.410 101 A HA 0.484 4.804 4.320 -0.001 0.000 0.292 101 A C 0.218 177.849 177.584 0.079 0.000 1.232 101 A CA -0.241 51.864 52.037 0.112 0.000 0.893 101 A CB -0.533 18.541 19.000 0.124 0.000 1.131 101 A HN 0.762 nan 8.150 nan 0.000 0.530 102 I N 3.534 124.122 120.570 0.029 0.000 2.517 102 I HA 0.070 4.240 4.170 -0.001 0.000 0.285 102 I C 1.438 177.622 176.117 0.112 0.000 1.106 102 I CA 0.392 61.732 61.300 0.067 0.000 1.402 102 I CB 0.927 38.929 38.000 0.004 0.000 1.399 102 I HN 0.827 nan 8.210 nan 0.000 0.535 103 T N 0.836 115.460 114.554 0.118 0.000 2.959 103 T HA 0.230 4.580 4.350 -0.001 0.000 0.254 103 T C 0.290 175.043 174.700 0.088 0.000 1.003 103 T CA -0.257 61.890 62.100 0.079 0.000 0.950 103 T CB 0.471 69.376 68.868 0.061 0.000 1.090 103 T HN 0.627 nan 8.240 nan 0.000 0.503 104 E N 0.840 121.110 120.200 0.117 0.000 2.352 104 E HA 0.551 4.900 4.350 -0.001 0.000 0.280 104 E C -1.501 175.167 176.600 0.114 0.000 0.930 104 E CA -0.621 55.846 56.400 0.111 0.000 0.765 104 E CB 2.061 31.812 29.700 0.085 0.000 1.219 104 E HN 0.332 nan 8.360 nan 0.000 0.434 105 S N 2.328 118.102 115.700 0.123 0.000 2.596 105 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 105 S C -1.606 173.056 174.600 0.103 0.000 1.155 105 S CA -0.969 57.279 58.200 0.079 0.000 0.827 105 S CB 1.837 65.054 63.200 0.028 0.000 1.130 105 S HN 0.530 nan 8.310 nan 0.000 0.467 106 D N -0.099 120.360 120.400 0.098 0.000 2.890 106 D HA 0.434 5.074 4.640 -0.001 0.000 0.233 106 D C -1.051 175.352 176.300 0.171 0.000 1.306 106 D CA -0.433 53.641 54.000 0.124 0.000 0.929 106 D CB 0.999 41.852 40.800 0.088 0.000 1.512 106 D HN 0.749 nan 8.370 nan 0.000 0.568 107 K N 2.226 122.739 120.400 0.188 0.000 3.035 107 K HA -0.246 4.074 4.320 -0.001 0.000 0.262 107 K C -0.277 176.474 176.600 0.251 0.000 1.024 107 K CA 0.675 57.084 56.287 0.204 0.000 0.748 107 K CB -1.122 31.479 32.500 0.168 0.000 1.247 107 K HN 0.477 nan 8.250 nan 0.000 0.482 108 F N 0.152 120.122 119.950 0.032 0.000 2.485 108 F HA 0.294 4.821 4.527 -0.001 0.000 0.274 108 F C 0.513 176.295 175.800 -0.029 0.000 0.963 108 F CA -0.152 57.830 58.000 -0.029 0.000 1.169 108 F CB 0.257 39.128 39.000 -0.214 0.000 1.145 108 F HN -0.095 nan 8.300 nan 0.000 0.682 109 F N 2.391 122.278 119.950 -0.105 0.000 2.506 109 F HA 0.237 4.763 4.527 -0.000 0.000 0.351 109 F C 0.269 175.958 175.800 -0.186 0.000 1.136 109 F CA -0.278 57.476 58.000 -0.410 0.000 1.298 109 F CB -0.184 38.582 39.000 -0.390 0.000 1.145 109 F HN -0.185 nan 8.300 nan 0.000 0.593 110 I N 2.443 122.878 120.570 -0.226 0.000 2.377 110 I HA 0.164 4.334 4.170 -0.001 0.000 0.293 110 I C -0.068 175.869 176.117 -0.300 0.000 0.987 110 I CA -0.919 60.285 61.300 -0.160 0.000 1.185 110 I CB 1.305 39.218 38.000 -0.145 0.000 1.341 110 I HN 0.441 nan 8.210 nan 0.000 0.455 111 N N 4.491 122.839 118.700 -0.587 0.000 2.416 111 N HA 0.283 5.023 4.740 -0.001 0.000 0.265 111 N C 0.643 175.848 175.510 -0.508 0.000 1.195 111 N CA 1.207 53.604 53.050 -1.090 0.000 0.943 111 N CB 0.684 38.199 38.487 -1.621 0.000 1.115 111 N HN 0.865 nan 8.380 nan 0.000 0.481 112 G N 1.426 110.009 108.800 -0.361 0.000 2.211 112 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.201 112 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.201 112 G C 0.154 174.985 174.900 -0.116 0.000 0.997 112 G CA 0.208 45.191 45.100 -0.195 0.000 0.652 112 G HN 0.937 nan 8.290 nan 0.000 0.500 113 S N -0.685 114.903 115.700 -0.187 0.000 2.669 113 S HA 0.563 5.033 4.470 -0.001 0.000 0.270 113 S C 0.616 175.116 174.600 -0.166 0.000 1.225 113 S CA 0.292 58.369 58.200 -0.206 0.000 0.991 113 S CB 1.694 64.602 63.200 -0.487 0.000 0.987 113 S HN 0.379 nan 8.310 nan 0.000 0.552 114 N N 0.677 119.242 118.700 -0.225 0.000 2.282 114 N HA 0.168 4.907 4.740 -0.001 0.000 0.240 114 N C -0.608 174.572 175.510 -0.549 0.000 1.182 114 N CA -0.553 52.257 53.050 -0.400 0.000 0.874 114 N CB 0.323 38.594 38.487 -0.360 0.000 1.126 114 N HN 0.811 nan 8.380 nan 0.000 0.516 115 W N 0.097 121.156 121.300 -0.402 0.000 2.719 115 W HA 0.519 5.179 4.660 -0.000 0.000 0.352 115 W C -0.647 175.785 176.519 -0.144 0.000 1.085 115 W CA -0.611 56.511 57.345 -0.371 0.000 1.187 115 W CB 0.750 30.040 29.460 -0.282 0.000 1.417 115 W HN -0.131 nan 8.180 nan 0.000 0.557 116 E N 1.092 121.421 120.200 0.215 0.000 2.641 116 E HA 0.332 4.682 4.350 -0.001 0.000 0.224 116 E C 0.522 177.330 176.600 0.347 0.000 0.951 116 E CA 0.051 56.503 56.400 0.086 0.000 1.102 116 E CB 1.537 31.225 29.700 -0.020 0.000 1.091 116 E HN 0.654 nan 8.360 nan 0.000 0.507 117 G N 0.102 109.193 108.800 0.485 0.000 2.682 117 G HA2 0.646 4.606 3.960 -0.001 0.000 0.303 117 G HA3 0.646 4.606 3.960 -0.001 0.000 0.303 117 G C -1.762 173.285 174.900 0.245 0.000 1.341 117 G CA -0.692 44.620 45.100 0.354 0.000 0.784 117 G HN 0.051 nan 8.290 nan 0.000 0.497 118 I N -0.389 120.263 120.570 0.137 0.000 2.569 118 I HA 0.630 4.800 4.170 -0.001 0.000 0.290 118 I C -1.699 174.508 176.117 0.150 0.000 1.088 118 I CA -1.131 60.209 61.300 0.066 0.000 1.047 118 I CB 2.097 40.172 38.000 0.124 0.000 1.237 118 I HN 0.455 nan 8.210 nan 0.000 0.421 119 L N 7.980 129.240 121.223 0.060 0.000 2.283 119 L HA 0.647 4.987 4.340 -0.001 0.000 0.281 119 L C 0.058 176.915 176.870 -0.022 0.000 1.033 119 L CA -0.039 54.807 54.840 0.009 0.000 0.848 119 L CB 0.947 42.876 42.059 -0.217 0.000 1.226 119 L HN 0.642 nan 8.230 nan 0.000 0.429 120 G N 5.131 113.970 108.800 0.065 0.000 2.360 120 G HA2 0.374 4.333 3.960 -0.001 0.000 0.279 120 G HA3 0.374 4.333 3.960 -0.001 0.000 0.279 120 G C 0.453 175.357 174.900 0.005 0.000 1.189 120 G CA -0.367 44.764 45.100 0.051 0.000 0.941 120 G HN 0.741 nan 8.290 nan 0.000 0.445 121 L N 1.969 123.154 121.223 -0.064 0.000 2.616 121 L HA 0.255 4.595 4.340 -0.001 0.000 0.229 121 L C 1.964 178.807 176.870 -0.044 0.000 1.110 121 L CA -0.077 54.683 54.840 -0.134 0.000 0.884 121 L CB 0.004 41.795 42.059 -0.446 0.000 1.115 121 L HN 0.592 nan 8.230 nan 0.000 0.481 122 A N -0.716 122.062 122.820 -0.070 0.000 2.260 122 A HA 0.347 4.667 4.320 -0.001 0.000 0.278 122 A C -0.673 176.710 177.584 -0.334 0.000 1.269 122 A CA 0.001 51.820 52.037 -0.364 0.000 0.824 122 A CB 0.012 18.847 19.000 -0.275 0.000 1.238 122 A HN 0.085 nan 8.150 nan 0.000 0.507 123 Y N -2.120 118.076 120.300 -0.174 0.000 2.432 123 Y HA 0.458 5.007 4.550 -0.001 0.000 0.322 123 Y C 1.627 177.520 175.900 -0.011 0.000 1.246 123 Y CA 0.176 58.243 58.100 -0.055 0.000 1.268 123 Y CB 1.055 39.487 38.460 -0.047 0.000 1.276 123 Y HN 0.663 nan 8.280 nan 0.000 0.499 124 A N 0.466 123.415 122.820 0.215 0.000 1.978 124 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 124 A C 1.985 179.635 177.584 0.111 0.000 1.170 124 A CA 2.029 54.147 52.037 0.135 0.000 0.636 124 A CB -0.863 18.211 19.000 0.124 0.000 0.810 124 A HN 0.961 nan 8.150 nan 0.000 0.448 125 E N 0.245 120.525 120.200 0.133 0.000 2.171 125 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 125 E C 1.490 178.159 176.600 0.115 0.000 0.997 125 E CA 1.697 58.173 56.400 0.126 0.000 0.810 125 E CB -0.310 29.493 29.700 0.172 0.000 0.738 125 E HN 0.836 nan 8.360 nan 0.000 0.467 126 I N -2.859 117.745 120.570 0.057 0.000 3.974 126 I HA 0.449 4.619 4.170 -0.001 0.000 0.334 126 I C 0.588 176.695 176.117 -0.016 0.000 1.437 126 I CA -0.592 60.690 61.300 -0.030 0.000 1.113 126 I CB 0.378 38.193 38.000 -0.308 0.000 1.063 126 I HN -0.036 nan 8.210 nan 0.000 0.400 127 A N 1.760 124.599 122.820 0.031 0.000 2.429 127 A HA 0.558 4.878 4.320 -0.001 0.000 0.242 127 A C 0.085 177.693 177.584 0.040 0.000 1.088 127 A CA 0.019 52.089 52.037 0.054 0.000 0.784 127 A CB 0.296 19.343 19.000 0.079 0.000 1.038 127 A HN 0.585 nan 8.150 nan 0.000 0.501 128 R N 0.674 121.200 120.500 0.043 0.000 2.686 128 R HA 0.428 4.768 4.340 -0.001 0.000 0.286 128 R C -2.054 174.265 176.300 0.031 0.000 0.969 128 R CA -1.593 54.509 56.100 0.003 0.000 0.898 128 R CB 1.960 32.209 30.300 -0.084 0.000 1.183 128 R HN 0.532 nan 8.270 nan 0.000 0.456 129 P HA -0.061 nan 4.420 nan 0.000 0.229 129 P C -0.828 176.480 177.300 0.013 0.000 1.160 129 P CA 1.100 64.201 63.100 0.001 0.000 0.777 129 P CB 0.237 31.941 31.700 0.008 0.000 0.814 130 D N -2.190 118.227 120.400 0.029 0.000 2.713 130 D HA 0.056 4.695 4.640 -0.001 0.000 0.306 130 D C -0.283 176.045 176.300 0.046 0.000 1.299 130 D CA -0.634 53.387 54.000 0.034 0.000 0.823 130 D CB -0.419 40.398 40.800 0.028 0.000 1.353 130 D HN -0.295 nan 8.370 nan 0.000 0.447 131 D N -0.950 119.479 120.400 0.048 0.000 2.378 131 D HA -0.072 4.568 4.640 -0.001 0.000 0.227 131 D C 1.195 177.528 176.300 0.056 0.000 1.012 131 D CA 0.870 54.904 54.000 0.058 0.000 0.905 131 D CB -0.274 40.560 40.800 0.057 0.000 0.895 131 D HN 0.290 nan 8.370 nan 0.000 0.532 132 S N -0.628 115.101 115.700 0.048 0.000 2.496 132 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 132 S C 0.840 175.473 174.600 0.054 0.000 0.996 132 S CA -0.552 57.675 58.200 0.046 0.000 0.927 132 S CB -0.453 62.769 63.200 0.036 0.000 0.774 132 S HN 0.246 nan 8.310 nan 0.000 0.524 133 L N 3.346 124.607 121.223 0.065 0.000 2.433 133 L HA 0.316 4.656 4.340 -0.001 0.000 0.284 133 L C 0.252 177.177 176.870 0.091 0.000 1.120 133 L CA -0.047 54.841 54.840 0.080 0.000 0.879 133 L CB 0.057 42.171 42.059 0.092 0.000 1.232 133 L HN 0.266 nan 8.230 nan 0.000 0.454 134 E N 6.896 127.146 120.200 0.083 0.000 2.406 134 E HA 0.100 4.450 4.350 -0.001 0.000 0.258 134 E C -2.134 174.532 176.600 0.109 0.000 1.043 134 E CA -1.493 54.956 56.400 0.082 0.000 0.929 134 E CB 0.547 30.280 29.700 0.055 0.000 0.969 134 E HN 0.434 nan 8.360 nan 0.000 0.462 135 P HA -0.060 nan 4.420 nan 0.000 0.270 135 P C 0.001 177.391 177.300 0.151 0.000 1.223 135 P CA -0.130 63.063 63.100 0.155 0.000 0.785 135 P CB 0.379 32.160 31.700 0.135 0.000 0.923 136 F N 1.397 121.372 119.950 0.041 0.000 2.126 136 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 136 F C 1.955 177.725 175.800 -0.049 0.000 1.096 136 F CA 1.523 59.500 58.000 -0.039 0.000 1.255 136 F CB -0.667 38.233 39.000 -0.167 0.000 0.997 136 F HN 0.198 nan 8.300 nan 0.000 0.479 137 F N 1.201 121.069 119.950 -0.138 0.000 2.206 137 F HA -0.100 4.426 4.527 -0.000 0.000 0.298 137 F C 2.017 177.701 175.800 -0.194 0.000 1.090 137 F CA 1.945 59.812 58.000 -0.221 0.000 1.323 137 F CB -0.676 38.291 39.000 -0.054 0.000 1.028 137 F HN -0.028 nan 8.300 nan 0.000 0.492 138 D N -0.637 119.793 120.400 0.050 0.000 2.116 138 D HA -0.216 4.423 4.640 -0.001 0.000 0.193 138 D C 2.358 178.573 176.300 -0.141 0.000 0.998 138 D CA 2.045 56.048 54.000 0.006 0.000 0.836 138 D CB -0.286 40.554 40.800 0.067 0.000 0.951 138 D HN 0.163 nan 8.370 nan 0.000 0.449 139 S N -0.053 115.516 115.700 -0.218 0.000 2.382 139 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 139 S C 1.804 176.177 174.600 -0.378 0.000 1.027 139 S CA 0.377 58.425 58.200 -0.253 0.000 0.991 139 S CB -0.270 62.796 63.200 -0.224 0.000 0.823 139 S HN 0.190 nan 8.310 nan 0.000 0.469 140 L N 1.677 122.515 121.223 -0.641 0.000 2.046 140 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 140 L C 2.132 178.728 176.870 -0.457 0.000 1.077 140 L CA 1.521 55.955 54.840 -0.678 0.000 0.747 140 L CB -0.460 40.971 42.059 -1.047 0.000 0.896 140 L HN 0.122 nan 8.230 nan 0.000 0.432 141 V N -0.565 119.102 119.914 -0.412 0.000 2.488 141 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 141 V C 2.529 178.535 176.094 -0.146 0.000 1.046 141 V CA 1.583 63.742 62.300 -0.235 0.000 1.053 141 V CB -0.530 31.224 31.823 -0.116 0.000 0.679 141 V HN 0.422 nan 8.190 nan 0.000 0.458 142 K N 0.007 120.324 120.400 -0.138 0.000 2.026 142 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 142 K C 2.053 178.572 176.600 -0.135 0.000 1.048 142 K CA 1.611 57.837 56.287 -0.102 0.000 0.929 142 K CB -0.170 32.283 32.500 -0.079 0.000 0.713 142 K HN 0.520 nan 8.250 nan 0.000 0.439 143 Q N 0.198 119.897 119.800 -0.168 0.000 2.425 143 Q HA -0.007 4.332 4.340 -0.001 0.000 0.204 143 Q C 0.541 176.416 176.000 -0.208 0.000 0.933 143 Q CA 0.579 56.283 55.803 -0.165 0.000 0.939 143 Q CB 0.649 29.299 28.738 -0.147 0.000 1.044 143 Q HN 0.344 nan 8.270 nan 0.000 0.513 144 T N -3.999 110.410 114.554 -0.240 0.000 2.804 144 T HA 0.253 4.602 4.350 -0.001 0.000 0.290 144 T C 0.109 174.625 174.700 -0.308 0.000 1.099 144 T CA -0.860 61.078 62.100 -0.271 0.000 1.011 144 T CB 1.113 69.877 68.868 -0.174 0.000 1.291 144 T HN 0.012 nan 8.240 nan 0.000 0.523 145 H N -0.312 118.739 119.070 -0.032 0.000 2.519 145 H HA 0.354 4.910 4.556 -0.001 0.000 0.289 145 H C 0.279 175.609 175.328 0.003 0.000 1.040 145 H CA -0.141 55.900 56.048 -0.010 0.000 1.165 145 H CB -0.252 29.511 29.762 0.002 0.000 1.462 145 H HN 0.292 nan 8.280 nan 0.000 0.555 146 V N 4.214 124.158 119.914 0.050 0.000 2.493 146 V HA 0.002 4.121 4.120 -0.001 0.000 0.292 146 V C -1.728 174.411 176.094 0.075 0.000 1.016 146 V CA -1.020 61.311 62.300 0.051 0.000 1.097 146 V CB 0.444 32.239 31.823 -0.047 0.000 0.947 146 V HN 0.150 nan 8.190 nan 0.000 0.479 147 P HA 0.016 nan 4.420 nan 0.000 0.267 147 P C 0.035 177.456 177.300 0.202 0.000 1.200 147 P CA -0.181 63.009 63.100 0.150 0.000 0.772 147 P CB 0.303 32.099 31.700 0.159 0.000 0.855 148 N N 2.753 121.578 118.700 0.208 0.000 3.103 148 N HA 0.147 4.886 4.740 -0.001 0.000 0.305 148 N C -0.655 175.051 175.510 0.327 0.000 1.232 148 N CA 0.099 53.343 53.050 0.325 0.000 1.190 148 N CB -1.272 37.362 38.487 0.244 0.000 1.461 148 N HN 0.346 nan 8.380 nan 0.000 0.538 149 L N -1.444 120.006 121.223 0.378 0.000 2.710 149 L HA 0.744 5.083 4.340 -0.001 0.000 0.260 149 L C -1.630 175.381 176.870 0.236 0.000 0.993 149 L CA -1.198 53.741 54.840 0.165 0.000 0.877 149 L CB 1.354 43.428 42.059 0.025 0.000 1.461 149 L HN -0.018 nan 8.230 nan 0.000 0.413 150 F N -0.255 119.630 119.950 -0.109 0.000 2.645 150 F HA 0.948 5.474 4.527 -0.000 0.000 0.310 150 F C -0.902 174.822 175.800 -0.127 0.000 1.102 150 F CA -0.387 57.541 58.000 -0.120 0.000 0.952 150 F CB 1.636 40.504 39.000 -0.220 0.000 1.326 150 F HN 0.728 nan 8.300 nan 0.000 0.456 151 S N 1.695 117.371 115.700 -0.041 0.000 2.569 151 S HA 0.854 5.324 4.470 -0.001 0.000 0.280 151 S C -1.587 173.019 174.600 0.010 0.000 1.111 151 S CA -0.861 57.209 58.200 -0.217 0.000 0.887 151 S CB 1.961 64.860 63.200 -0.503 0.000 1.095 151 S HN 0.867 nan 8.310 nan 0.000 0.476 152 L N 1.734 122.937 121.223 -0.032 0.000 2.376 152 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 152 L C -0.470 176.474 176.870 0.123 0.000 0.987 152 L CA -0.353 54.528 54.840 0.068 0.000 0.828 152 L CB 2.042 44.142 42.059 0.068 0.000 1.249 152 L HN 0.768 nan 8.230 nan 0.000 0.409 153 Q N 5.030 124.946 119.800 0.194 0.000 2.431 153 Q HA 0.467 4.807 4.340 -0.001 0.000 0.249 153 Q C -1.492 174.496 176.000 -0.021 0.000 1.025 153 Q CA -0.570 55.334 55.803 0.169 0.000 0.835 153 Q CB 1.070 29.900 28.738 0.154 0.000 1.207 153 Q HN 0.612 nan 8.270 nan 0.000 0.490 154 L N 3.958 125.114 121.223 -0.112 0.000 2.264 154 L HA 0.394 4.734 4.340 -0.001 0.000 0.289 154 L C 0.037 176.873 176.870 -0.056 0.000 1.044 154 L CA -0.682 53.963 54.840 -0.325 0.000 0.807 154 L CB 0.785 42.482 42.059 -0.603 0.000 1.192 154 L HN 0.765 nan 8.230 nan 0.000 0.425 155 c N 0.997 119.642 118.600 0.076 0.000 2.619 155 c HA 0.834 5.403 4.570 -0.001 0.000 0.073 155 c C 0.901 175.105 174.090 0.189 0.000 2.364 155 c CA 0.032 56.434 56.329 0.121 0.000 1.846 155 c CB 0.358 42.918 42.510 0.082 0.000 2.824 155 c HN 1.001 nan 8.230 nan 0.000 0.336 156 G N 0.283 109.159 108.800 0.127 0.000 3.055 156 G HA2 0.482 4.442 3.960 -0.001 0.000 0.654 156 G HA3 0.482 4.442 3.960 -0.001 0.000 0.654 156 G C -0.099 174.827 174.900 0.043 0.000 1.134 156 G CA -0.023 45.127 45.100 0.084 0.000 1.049 156 G HN 2.540 nan 8.290 nan 0.000 0.458 169 S N -0.173 115.507 115.700 -0.033 0.000 2.564 169 S HA 0.534 5.004 4.470 -0.001 0.000 0.278 169 S C 0.379 174.938 174.600 -0.068 0.000 1.333 169 S CA 0.262 58.433 58.200 -0.048 0.000 1.048 169 S CB 0.056 63.237 63.200 -0.033 0.000 0.900 169 S HN 2.048 nan 8.310 nan 0.000 0.505 170 V N 2.056 121.895 119.914 -0.125 0.000 3.096 170 V HA 1.069 5.189 4.120 -0.001 0.000 0.319 170 V C 0.497 176.539 176.094 -0.087 0.000 1.103 170 V CA -0.217 62.009 62.300 -0.124 0.000 1.016 170 V CB 1.204 32.853 31.823 -0.290 0.000 1.090 170 V HN 1.068 nan 8.190 nan 0.000 0.449 171 G N -1.279 107.557 108.800 0.060 0.000 2.695 171 G HA2 0.911 4.871 3.960 -0.001 0.000 0.290 171 G HA3 0.911 4.871 3.960 -0.001 0.000 0.290 171 G C -0.519 174.504 174.900 0.204 0.000 1.410 171 G CA -0.234 44.919 45.100 0.089 0.000 0.844 171 G HN 1.715 nan 8.290 nan 0.000 0.478 172 G N -1.346 107.515 108.800 0.101 0.000 2.340 172 G HA2 0.591 4.551 3.960 -0.001 0.000 0.299 172 G HA3 0.591 4.551 3.960 -0.001 0.000 0.299 172 G C -1.428 173.479 174.900 0.012 0.000 1.291 172 G CA -0.021 45.102 45.100 0.038 0.000 0.841 172 G HN 1.212 nan 8.290 nan 0.000 0.500 173 S N -0.250 115.454 115.700 0.007 0.000 2.547 173 S HA 0.648 5.118 4.470 -0.001 0.000 0.281 173 S C -0.591 174.039 174.600 0.050 0.000 1.118 173 S CA -0.482 57.738 58.200 0.033 0.000 0.947 173 S CB 1.623 64.850 63.200 0.046 0.000 1.053 173 S HN 0.777 nan 8.310 nan 0.000 0.482 174 M N 4.967 124.599 119.600 0.053 0.000 2.043 174 M HA 0.498 4.978 4.480 -0.001 0.000 0.322 174 M C -1.733 174.625 176.300 0.096 0.000 0.962 174 M CA -0.658 54.683 55.300 0.069 0.000 0.927 174 M CB 0.224 32.836 32.600 0.019 0.000 1.466 174 M HN 0.440 nan 8.290 nan 0.000 0.412 175 I N 6.887 127.519 120.570 0.104 0.000 2.297 175 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 175 I C -0.251 175.910 176.117 0.073 0.000 1.033 175 I CA -0.396 60.930 61.300 0.044 0.000 1.253 175 I CB 0.356 38.300 38.000 -0.093 0.000 1.396 175 I HN 0.739 nan 8.210 nan 0.000 0.476 176 I N 5.065 125.722 120.570 0.145 0.000 2.342 176 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 176 I C 1.213 177.468 176.117 0.229 0.000 1.010 176 I CA 0.205 61.662 61.300 0.262 0.000 1.308 176 I CB 1.371 39.526 38.000 0.257 0.000 1.400 176 I HN 0.859 nan 8.210 nan 0.000 0.488 177 G N 3.827 112.797 108.800 0.283 0.000 2.176 177 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.253 177 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.253 177 G C 0.250 175.217 174.900 0.112 0.000 0.979 177 G CA -0.169 45.072 45.100 0.236 0.000 0.641 177 G HN 1.204 nan 8.290 nan 0.000 0.530 178 G N -1.259 107.451 108.800 -0.150 0.000 2.490 178 G HA2 0.634 4.594 3.960 -0.001 0.000 0.308 178 G HA3 0.634 4.594 3.960 -0.001 0.000 0.308 178 G C -1.581 173.024 174.900 -0.491 0.000 1.286 178 G CA -0.319 44.545 45.100 -0.395 0.000 0.825 178 G HN 0.805 nan 8.290 nan 0.000 0.479 179 I N 0.565 120.853 120.570 -0.470 0.000 2.545 179 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 179 I C -1.536 174.392 176.117 -0.316 0.000 1.040 179 I CA -0.707 60.446 61.300 -0.246 0.000 1.068 179 I CB 2.521 40.447 38.000 -0.124 0.000 1.251 179 I HN 0.341 nan 8.210 nan 0.000 0.424 180 D N 4.499 124.802 120.400 -0.161 0.000 2.440 180 D HA 0.243 4.883 4.640 -0.001 0.000 0.239 180 D C 0.694 176.870 176.300 -0.205 0.000 1.084 180 D CA -0.295 53.627 54.000 -0.131 0.000 0.843 180 D CB 0.892 41.673 40.800 -0.031 0.000 1.097 180 D HN 0.498 nan 8.370 nan 0.000 0.531 181 H N 1.608 120.718 119.070 0.066 0.000 2.546 181 H HA -0.060 4.496 4.556 -0.001 0.000 0.277 181 H C 1.820 176.941 175.328 -0.344 0.000 1.004 181 H CA 0.895 56.837 56.048 -0.177 0.000 1.231 181 H CB 0.238 29.908 29.762 -0.153 0.000 1.382 181 H HN 0.392 nan 8.280 nan 0.000 0.580 182 S N 0.846 116.482 115.700 -0.107 0.000 2.447 182 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 182 S C 1.977 176.476 174.600 -0.167 0.000 1.006 182 S CA 0.378 58.507 58.200 -0.118 0.000 0.957 182 S CB -0.572 62.595 63.200 -0.055 0.000 0.773 182 S HN 0.306 nan 8.310 nan 0.000 0.507 183 L N 0.368 121.432 121.223 -0.265 0.000 2.552 183 L HA 0.239 4.579 4.340 -0.001 0.000 0.227 183 L C 0.572 177.302 176.870 -0.233 0.000 1.146 183 L CA 0.082 54.701 54.840 -0.368 0.000 0.858 183 L CB -0.526 41.059 42.059 -0.790 0.000 0.969 183 L HN 0.614 nan 8.230 nan 0.000 0.451 184 Y N -2.593 117.556 120.300 -0.252 0.000 2.625 184 Y HA 0.624 5.174 4.550 -0.001 0.000 0.338 184 Y C -0.337 175.577 175.900 0.023 0.000 1.123 184 Y CA -1.416 56.653 58.100 -0.052 0.000 1.046 184 Y CB 1.083 39.581 38.460 0.063 0.000 1.299 184 Y HN -0.123 nan 8.280 nan 0.000 0.464 185 T N -0.501 114.138 114.554 0.141 0.000 2.912 185 T HA 0.763 5.113 4.350 -0.001 0.000 0.288 185 T C 0.444 175.266 174.700 0.204 0.000 1.030 185 T CA -0.081 62.055 62.100 0.060 0.000 1.020 185 T CB 1.020 69.925 68.868 0.062 0.000 1.056 185 T HN 2.266 nan 8.240 nan 0.000 0.480 186 G N 1.492 110.369 108.800 0.129 0.000 2.562 186 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.250 186 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.250 186 G C -0.000 175.062 174.900 0.270 0.000 1.269 186 G CA -0.075 45.129 45.100 0.173 0.000 0.919 186 G HN 1.545 nan 8.290 nan 0.000 0.574 187 S N -1.174 114.670 115.700 0.240 0.000 2.608 187 S HA 0.706 5.175 4.470 -0.001 0.000 0.291 187 S C 0.390 175.023 174.600 0.056 0.000 1.146 187 S CA -0.569 57.718 58.200 0.145 0.000 1.043 187 S CB 0.888 64.065 63.200 -0.038 0.000 1.037 187 S HN 0.788 nan 8.310 nan 0.000 0.520 188 L N 3.308 124.432 121.223 -0.165 0.000 2.380 188 L HA 0.339 4.678 4.340 -0.001 0.000 0.273 188 L C -0.944 175.535 176.870 -0.651 0.000 1.138 188 L CA -0.150 54.416 54.840 -0.457 0.000 0.832 188 L CB 0.484 42.151 42.059 -0.652 0.000 1.124 188 L HN 0.683 nan 8.230 nan 0.000 0.454 189 W N 2.531 123.398 121.300 -0.721 0.000 2.702 189 W HA 0.467 5.126 4.660 -0.001 0.000 0.331 189 W C -0.795 175.107 176.519 -1.027 0.000 1.049 189 W CA -0.274 56.503 57.345 -0.947 0.000 1.230 189 W CB 1.127 29.717 29.460 -1.449 0.000 1.408 189 W HN 0.175 nan 8.180 nan 0.000 0.492 190 Y N 1.345 121.442 120.300 -0.338 0.000 2.409 190 Y HA 0.573 5.123 4.550 -0.001 0.000 0.339 190 Y C 0.492 176.563 175.900 0.286 0.000 1.033 190 Y CA -0.854 57.224 58.100 -0.038 0.000 1.094 190 Y CB 2.270 40.686 38.460 -0.073 0.000 1.210 190 Y HN 0.150 nan 8.280 nan 0.000 0.456 191 T N 4.551 119.433 114.554 0.547 0.000 2.841 191 T HA 0.503 4.853 4.350 -0.001 0.000 0.283 191 T C -2.900 171.976 174.700 0.292 0.000 1.000 191 T CA -2.605 59.775 62.100 0.467 0.000 0.977 191 T CB 1.080 70.195 68.868 0.412 0.000 0.979 191 T HN 0.234 nan 8.240 nan 0.000 0.446 192 P HA 0.266 nan 4.420 nan 0.000 0.271 192 P C -0.451 176.957 177.300 0.180 0.000 1.216 192 P CA -0.210 62.990 63.100 0.168 0.000 0.776 192 P CB 0.234 32.014 31.700 0.134 0.000 0.881 193 I N 3.625 124.304 120.570 0.182 0.000 2.483 193 I HA 0.064 4.233 4.170 -0.001 0.000 0.291 193 I C 2.014 178.236 176.117 0.175 0.000 1.112 193 I CA 0.157 61.590 61.300 0.223 0.000 1.350 193 I CB 0.212 38.377 38.000 0.276 0.000 1.419 193 I HN 0.433 nan 8.210 nan 0.000 0.523 194 R N 5.817 126.433 120.500 0.193 0.000 2.096 194 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 194 R C 0.775 177.151 176.300 0.127 0.000 1.127 194 R CA 1.209 57.402 56.100 0.156 0.000 0.968 194 R CB 0.276 30.683 30.300 0.179 0.000 0.861 194 R HN 0.631 nan 8.270 nan 0.000 0.440 195 R N -0.156 120.458 120.500 0.191 0.000 2.604 195 R HA 0.104 4.444 4.340 -0.001 0.000 0.270 195 R C -1.584 174.840 176.300 0.207 0.000 1.052 195 R CA -0.476 55.690 56.100 0.110 0.000 0.902 195 R CB 1.536 31.817 30.300 -0.031 0.000 1.233 195 R HN 0.008 nan 8.270 nan 0.000 0.455 196 E N 4.699 124.852 120.200 -0.078 0.000 1.892 196 E HA 0.080 4.429 4.350 -0.001 0.000 0.271 196 E C -0.284 176.268 176.600 -0.080 0.000 1.146 196 E CA -0.037 56.054 56.400 -0.514 0.000 1.096 196 E CB 0.233 29.339 29.700 -0.990 0.000 1.155 196 E HN 0.481 nan 8.360 nan 0.000 0.458 197 W N 1.257 122.517 121.300 -0.067 0.000 4.502 197 W HA 0.168 4.827 4.660 -0.001 0.000 0.167 197 W C -0.210 176.291 176.519 -0.029 0.000 3.423 197 W CA -0.301 57.044 57.345 -0.000 0.000 1.274 197 W CB -0.629 28.842 29.460 0.017 0.000 2.073 197 W HN -0.000 nan 8.180 nan 0.000 0.398 198 Y N 0.996 120.947 120.300 -0.582 0.000 2.258 198 Y HA 0.150 4.699 4.550 -0.001 0.000 0.345 198 Y C 0.087 175.902 175.900 -0.141 0.000 1.303 198 Y CA 0.076 57.925 58.100 -0.418 0.000 1.537 198 Y CB -0.080 38.011 38.460 -0.614 0.000 1.383 198 Y HN -0.145 nan 8.280 nan 0.000 0.606 199 Y N 0.945 121.434 120.300 0.315 0.000 2.532 199 Y HA 0.079 4.628 4.550 -0.001 0.000 0.337 199 Y C 0.472 176.530 175.900 0.264 0.000 1.274 199 Y CA -0.390 57.917 58.100 0.346 0.000 1.817 199 Y CB -0.643 38.044 38.460 0.379 0.000 1.769 199 Y HN 0.408 nan 8.280 nan 0.000 0.447 200 E N 2.562 122.978 120.200 0.361 0.000 2.289 200 E HA 0.462 4.812 4.350 -0.001 0.000 0.278 200 E C -0.708 176.058 176.600 0.276 0.000 1.032 200 E CA -0.508 56.077 56.400 0.308 0.000 0.854 200 E CB 0.812 30.784 29.700 0.454 0.000 1.046 200 E HN 0.410 nan 8.360 nan 0.000 0.409 201 V N 1.614 121.656 119.914 0.214 0.000 3.158 201 V HA 0.633 4.753 4.120 -0.001 0.000 0.311 201 V C -0.566 175.607 176.094 0.133 0.000 1.181 201 V CA -0.984 61.421 62.300 0.174 0.000 1.054 201 V CB 1.718 33.638 31.823 0.162 0.000 1.085 201 V HN 0.596 nan 8.190 nan 0.000 0.446 202 I N 1.908 122.537 120.570 0.099 0.000 2.410 202 I HA 0.477 4.646 4.170 -0.001 0.000 0.286 202 I C -0.648 175.484 176.117 0.025 0.000 1.009 202 I CA -0.414 60.936 61.300 0.083 0.000 1.111 202 I CB 1.715 39.773 38.000 0.096 0.000 1.262 202 I HN 0.508 nan 8.210 nan 0.000 0.443 203 I N 6.631 127.217 120.570 0.027 0.000 2.371 203 I HA 0.075 4.244 4.170 -0.001 0.000 0.290 203 I C 1.215 177.366 176.117 0.058 0.000 1.028 203 I CA -0.118 61.164 61.300 -0.030 0.000 1.345 203 I CB 1.421 39.379 38.000 -0.069 0.000 1.407 203 I HN 0.511 nan 8.210 nan 0.000 0.501 204 V N 2.853 122.772 119.914 0.008 0.000 3.621 204 V HA 0.388 4.507 4.120 -0.001 0.000 0.263 204 V C 0.523 176.641 176.094 0.040 0.000 1.272 204 V CA 0.075 62.407 62.300 0.054 0.000 1.080 204 V CB -0.145 31.684 31.823 0.009 0.000 0.816 204 V HN 0.880 nan 8.190 nan 0.000 0.451 205 R N -0.462 119.985 120.500 -0.087 0.000 2.664 205 R HA 0.672 5.011 4.340 -0.001 0.000 0.266 205 R C -2.591 173.513 176.300 -0.326 0.000 1.046 205 R CA -0.380 55.593 56.100 -0.212 0.000 0.885 205 R CB 2.568 32.575 30.300 -0.489 0.000 1.254 205 R HN 0.015 nan 8.270 nan 0.000 0.465 206 V N 2.476 122.143 119.914 -0.410 0.000 2.612 206 V HA 0.400 4.520 4.120 -0.001 0.000 0.301 206 V C -0.960 175.038 176.094 -0.160 0.000 1.059 206 V CA -0.709 61.371 62.300 -0.367 0.000 0.886 206 V CB 1.887 33.296 31.823 -0.690 0.000 1.007 206 V HN 0.770 nan 8.190 nan 0.000 0.426 207 E N 3.878 124.036 120.200 -0.069 0.000 2.199 207 E HA 0.624 4.974 4.350 -0.001 0.000 0.269 207 E C -1.395 175.182 176.600 -0.038 0.000 0.899 207 E CA -0.822 55.558 56.400 -0.033 0.000 0.772 207 E CB 2.747 32.463 29.700 0.026 0.000 1.155 207 E HN 0.483 nan 8.360 nan 0.000 0.408 208 I N 3.192 123.746 120.570 -0.026 0.000 2.330 208 I HA 0.132 4.302 4.170 -0.001 0.000 0.289 208 I C 0.799 176.926 176.117 0.017 0.000 1.001 208 I CA 0.246 61.540 61.300 -0.009 0.000 1.193 208 I CB 0.630 38.621 38.000 -0.015 0.000 1.345 208 I HN 0.660 nan 8.210 nan 0.000 0.461 209 N N 4.618 123.341 118.700 0.039 0.000 2.800 209 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 209 N C 1.051 176.581 175.510 0.034 0.000 1.078 209 N CA 0.735 53.816 53.050 0.050 0.000 0.804 209 N CB -0.386 38.136 38.487 0.058 0.000 1.135 209 N HN 1.124 nan 8.380 nan 0.000 0.565 210 G N -0.643 108.170 108.800 0.021 0.000 2.279 210 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.223 210 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.223 210 G C -0.143 174.760 174.900 0.005 0.000 1.015 210 G CA 0.437 45.548 45.100 0.018 0.000 0.621 210 G HN 0.497 nan 8.290 nan 0.000 0.506 211 Q N 1.626 121.427 119.800 0.002 0.000 2.293 211 Q HA 0.490 4.830 4.340 -0.001 0.000 0.251 211 Q C -0.276 175.713 176.000 -0.020 0.000 0.930 211 Q CA 0.045 55.843 55.803 -0.009 0.000 0.893 211 Q CB 1.404 30.139 28.738 -0.004 0.000 1.215 211 Q HN 0.620 nan 8.270 nan 0.000 0.425 212 D N 1.726 122.107 120.400 -0.031 0.000 2.272 212 D HA 0.088 4.728 4.640 -0.001 0.000 0.247 212 D C 0.094 176.387 176.300 -0.012 0.000 0.990 212 D CA -0.557 53.419 54.000 -0.039 0.000 0.931 212 D CB 1.277 42.028 40.800 -0.082 0.000 1.195 212 D HN 0.303 nan 8.370 nan 0.000 0.477 213 L N 0.872 122.108 121.223 0.022 0.000 2.552 213 L HA 0.054 4.393 4.340 -0.001 0.000 0.227 213 L C 1.137 178.040 176.870 0.054 0.000 1.146 213 L CA 0.551 55.427 54.840 0.059 0.000 0.858 213 L CB -1.278 40.869 42.059 0.145 0.000 0.969 213 L HN 0.612 nan 8.230 nan 0.000 0.451 214 K N -0.545 119.879 120.400 0.040 0.000 3.078 214 K HA -0.238 4.082 4.320 -0.001 0.000 0.261 214 K C 0.240 176.830 176.600 -0.016 0.000 0.947 214 K CA 0.643 56.932 56.287 0.003 0.000 0.702 214 K CB -1.275 31.216 32.500 -0.016 0.000 1.318 214 K HN 0.287 nan 8.250 nan 0.000 0.473 215 M N 0.706 120.300 119.600 -0.011 0.000 2.363 215 M HA 0.104 4.584 4.480 -0.001 0.000 0.343 215 M C 0.077 176.215 176.300 -0.268 0.000 1.165 215 M CA -0.797 54.409 55.300 -0.156 0.000 1.046 215 M CB 1.161 33.619 32.600 -0.236 0.000 1.648 215 M HN 0.047 nan 8.290 nan 0.000 0.452 216 D N 2.088 122.344 120.400 -0.241 0.000 2.581 216 D HA -0.075 4.564 4.640 -0.001 0.000 0.238 216 D C 1.148 177.205 176.300 -0.404 0.000 1.145 216 D CA -0.050 53.812 54.000 -0.230 0.000 0.866 216 D CB 0.768 41.466 40.800 -0.171 0.000 1.151 216 D HN 0.770 nan 8.370 nan 0.000 0.500 217 c N 3.655 122.086 118.600 -0.281 0.000 2.432 217 c HA 0.003 4.573 4.570 -0.001 0.000 0.280 217 c C 2.317 176.307 174.090 -0.166 0.000 1.353 217 c CA 0.098 56.275 56.329 -0.253 0.000 1.766 217 c CB -0.771 41.783 42.510 0.074 0.000 1.924 217 c HN 0.707 nan 8.230 nan 0.000 0.509 218 K N 0.884 121.220 120.400 -0.107 0.000 2.160 218 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 218 K C 2.201 178.795 176.600 -0.010 0.000 1.047 218 K CA 1.823 58.101 56.287 -0.015 0.000 0.930 218 K CB -0.084 32.405 32.500 -0.018 0.000 0.720 218 K HN 0.564 nan 8.250 nan 0.000 0.450 219 E N -0.439 119.668 120.200 -0.155 0.000 2.107 219 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 219 E C 1.814 178.420 176.600 0.011 0.000 0.982 219 E CA 1.139 57.475 56.400 -0.106 0.000 0.809 219 E CB -0.246 29.324 29.700 -0.218 0.000 0.756 219 E HN 0.548 nan 8.360 nan 0.000 0.459 220 Y N 0.933 121.267 120.300 0.056 0.000 2.384 220 Y HA -0.159 4.391 4.550 -0.001 0.000 0.289 220 Y C 0.915 176.847 175.900 0.054 0.000 1.152 220 Y CA 0.735 58.859 58.100 0.041 0.000 1.258 220 Y CB -0.118 38.348 38.460 0.010 0.000 0.979 220 Y HN 0.076 nan 8.280 nan 0.000 0.549 221 N N -1.463 117.364 118.700 0.212 0.000 2.416 221 N HA 0.024 4.764 4.740 -0.001 0.000 0.267 221 N C -1.187 174.433 175.510 0.184 0.000 1.294 221 N CA -0.259 52.898 53.050 0.178 0.000 0.891 221 N CB 0.298 38.898 38.487 0.188 0.000 1.238 221 N HN 0.068 nan 8.380 nan 0.000 0.508 222 Y N 2.660 122.946 120.300 -0.024 0.000 2.434 222 Y HA 0.171 4.721 4.550 -0.000 0.000 0.341 222 Y C 0.419 176.204 175.900 -0.192 0.000 0.965 222 Y CA -1.731 56.264 58.100 -0.176 0.000 1.205 222 Y CB 0.353 38.731 38.460 -0.137 0.000 1.121 222 Y HN 0.222 nan 8.280 nan 0.000 0.507 223 D N 3.420 123.516 120.400 -0.507 0.000 2.369 223 D HA 0.103 4.743 4.640 -0.001 0.000 0.211 223 D C -0.233 176.050 176.300 -0.029 0.000 1.077 223 D CA 0.141 53.873 54.000 -0.447 0.000 0.842 223 D CB 0.791 41.250 40.800 -0.569 0.000 0.947 223 D HN 0.337 nan 8.370 nan 0.000 0.509 224 K N -0.189 120.200 120.400 -0.019 0.000 2.532 224 K HA 0.448 4.768 4.320 -0.001 0.000 0.265 224 K C -1.467 175.145 176.600 0.018 0.000 0.948 224 K CA -0.636 55.680 56.287 0.047 0.000 0.842 224 K CB 2.618 35.055 32.500 -0.106 0.000 1.392 224 K HN -0.193 nan 8.250 nan 0.000 0.436 225 S N 2.080 117.817 115.700 0.060 0.000 2.532 225 S HA 0.641 5.111 4.470 -0.001 0.000 0.299 225 S C -0.705 173.920 174.600 0.043 0.000 1.105 225 S CA -0.845 57.376 58.200 0.035 0.000 1.018 225 S CB 0.890 64.127 63.200 0.061 0.000 1.021 225 S HN 0.576 nan 8.310 nan 0.000 0.483 226 I N -0.959 119.619 120.570 0.013 0.000 2.969 226 I HA 0.808 4.978 4.170 -0.001 0.000 0.307 226 I C -1.393 174.799 176.117 0.125 0.000 1.149 226 I CA -1.309 60.028 61.300 0.062 0.000 1.008 226 I CB 1.913 39.866 38.000 -0.079 0.000 1.232 226 I HN 0.285 nan 8.210 nan 0.000 0.435 227 V N 2.739 122.793 119.914 0.234 0.000 2.347 227 V HA 0.453 4.573 4.120 -0.001 0.000 0.280 227 V C -0.974 175.290 176.094 0.285 0.000 1.021 227 V CA 0.030 62.483 62.300 0.255 0.000 0.847 227 V CB 0.964 32.947 31.823 0.266 0.000 0.990 227 V HN 0.752 nan 8.190 nan 0.000 0.444 228 D N 2.785 123.299 120.400 0.191 0.000 2.476 228 D HA 0.253 4.893 4.640 -0.001 0.000 0.251 228 D C 0.973 177.330 176.300 0.096 0.000 1.291 228 D CA -0.160 53.925 54.000 0.142 0.000 0.939 228 D CB 2.074 42.931 40.800 0.094 0.000 1.221 228 D HN 0.474 nan 8.370 nan 0.000 0.567 229 S N 1.344 117.083 115.700 0.064 0.000 2.515 229 S HA 0.052 4.521 4.470 -0.001 0.000 0.231 229 S C 1.684 176.300 174.600 0.026 0.000 0.987 229 S CA 0.440 58.657 58.200 0.028 0.000 0.936 229 S CB 0.191 63.367 63.200 -0.041 0.000 0.766 229 S HN 0.404 nan 8.310 nan 0.000 0.528 230 G N 0.389 109.192 108.800 0.006 0.000 3.141 230 G HA2 0.343 4.303 3.960 -0.001 0.000 0.218 230 G HA3 0.343 4.303 3.960 -0.001 0.000 0.218 230 G C -0.033 174.854 174.900 -0.022 0.000 1.170 230 G CA -0.166 44.916 45.100 -0.031 0.000 0.769 230 G HN 0.449 nan 8.290 nan 0.000 0.546 231 T N -0.361 114.199 114.554 0.010 0.000 2.841 231 T HA 0.373 4.723 4.350 -0.001 0.000 0.283 231 T C 1.145 175.861 174.700 0.027 0.000 1.000 231 T CA -0.362 61.741 62.100 0.004 0.000 0.977 231 T CB 2.052 70.920 68.868 -0.000 0.000 0.979 231 T HN -0.058 nan 8.240 nan 0.000 0.446 232 T N 2.543 117.108 114.554 0.019 0.000 2.896 232 T HA 0.058 4.407 4.350 -0.001 0.000 0.263 232 T C 0.872 175.586 174.700 0.023 0.000 1.050 232 T CA 0.882 63.002 62.100 0.034 0.000 1.140 232 T CB -0.074 68.807 68.868 0.021 0.000 0.877 232 T HN 0.474 nan 8.240 nan 0.000 0.457 233 N N 0.760 119.457 118.700 -0.006 0.000 2.476 233 N HA 0.384 5.124 4.740 -0.001 0.000 0.275 233 N C -1.077 174.418 175.510 -0.025 0.000 1.190 233 N CA -0.609 52.422 53.050 -0.032 0.000 0.977 233 N CB 1.078 39.523 38.487 -0.070 0.000 1.200 233 N HN 0.114 nan 8.380 nan 0.000 0.515 234 L N 2.222 123.420 121.223 -0.041 0.000 2.315 234 L HA 0.279 4.619 4.340 -0.001 0.000 0.283 234 L C -0.469 176.363 176.870 -0.064 0.000 1.089 234 L CA -0.148 54.670 54.840 -0.036 0.000 0.833 234 L CB -0.048 41.989 42.059 -0.037 0.000 1.170 234 L HN 0.467 nan 8.230 nan 0.000 0.442 235 R N 5.909 126.376 120.500 -0.055 0.000 2.460 235 R HA 0.656 4.996 4.340 -0.001 0.000 0.303 235 R C -1.183 175.096 176.300 -0.036 0.000 0.968 235 R CA -0.684 55.370 56.100 -0.078 0.000 0.889 235 R CB 1.809 32.054 30.300 -0.091 0.000 1.123 235 R HN 0.590 nan 8.270 nan 0.000 0.455 236 L N 3.820 125.039 121.223 -0.007 0.000 2.362 236 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 236 L C -2.333 174.590 176.870 0.088 0.000 1.002 236 L CA -2.702 52.187 54.840 0.082 0.000 0.818 236 L CB 2.169 44.342 42.059 0.191 0.000 1.298 236 L HN 0.287 nan 8.230 nan 0.000 0.420 237 P HA 0.060 nan 4.420 nan 0.000 0.269 237 P C 0.084 177.469 177.300 0.142 0.000 1.217 237 P CA -0.214 62.927 63.100 0.069 0.000 0.783 237 P CB 0.620 32.374 31.700 0.090 0.000 0.898 238 K N 1.264 121.733 120.400 0.114 0.000 2.015 238 K HA -0.268 4.052 4.320 -0.001 0.000 0.220 238 K C 1.876 178.599 176.600 0.205 0.000 1.055 238 K CA 2.046 58.435 56.287 0.170 0.000 0.951 238 K CB -0.369 32.207 32.500 0.127 0.000 0.725 238 K HN 0.363 nan 8.250 nan 0.000 0.449 239 K N 0.725 121.218 120.400 0.154 0.000 2.097 239 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 239 K C 2.000 178.657 176.600 0.096 0.000 1.050 239 K CA 0.923 57.272 56.287 0.105 0.000 0.938 239 K CB 0.168 32.712 32.500 0.074 0.000 0.718 239 K HN -0.034 nan 8.250 nan 0.000 0.442 240 V N 0.672 120.668 119.914 0.138 0.000 2.379 240 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 240 V C 1.900 178.095 176.094 0.168 0.000 1.044 240 V CA 1.502 63.900 62.300 0.162 0.000 1.036 240 V CB -0.560 31.408 31.823 0.241 0.000 0.664 240 V HN 0.298 nan 8.190 nan 0.000 0.453 241 F N 1.876 121.864 119.950 0.063 0.000 2.095 241 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 241 F C 2.363 178.190 175.800 0.045 0.000 1.104 241 F CA 2.248 60.280 58.000 0.054 0.000 1.232 241 F CB -0.380 38.652 39.000 0.053 0.000 0.987 241 F HN 0.190 nan 8.300 nan 0.000 0.475 242 E N 0.828 120.990 120.200 -0.063 0.000 2.055 242 E HA -0.282 4.067 4.350 -0.001 0.000 0.209 242 E C 2.218 178.685 176.600 -0.221 0.000 1.036 242 E CA 2.252 58.547 56.400 -0.175 0.000 0.849 242 E CB -0.945 28.749 29.700 -0.009 0.000 0.767 242 E HN 0.440 nan 8.360 nan 0.000 0.461 243 A N 0.515 123.272 122.820 -0.105 0.000 1.898 243 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 243 A C 2.423 179.936 177.584 -0.117 0.000 1.181 243 A CA 2.142 54.126 52.037 -0.089 0.000 0.620 243 A CB -1.104 17.883 19.000 -0.021 0.000 0.819 243 A HN 0.409 nan 8.150 nan 0.000 0.442 244 A N -0.137 122.625 122.820 -0.098 0.000 1.863 244 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 244 A C 2.214 179.684 177.584 -0.191 0.000 1.233 244 A CA 2.613 54.592 52.037 -0.098 0.000 0.655 244 A CB -1.356 17.632 19.000 -0.019 0.000 0.839 244 A HN 0.626 nan 8.150 nan 0.000 0.454 245 V N 0.637 120.322 119.914 -0.382 0.000 2.407 245 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 245 V C 2.487 178.293 176.094 -0.481 0.000 1.055 245 V CA 2.384 64.403 62.300 -0.468 0.000 1.049 245 V CB -0.937 30.472 31.823 -0.690 0.000 0.662 245 V HN 0.732 nan 8.190 nan 0.000 0.455 246 K N 0.567 120.743 120.400 -0.374 0.000 2.052 246 K HA -0.322 3.998 4.320 -0.001 0.000 0.215 246 K C 2.458 178.925 176.600 -0.222 0.000 1.053 246 K CA 2.341 58.464 56.287 -0.274 0.000 0.934 246 K CB -0.423 31.968 32.500 -0.182 0.000 0.717 246 K HN 0.439 nan 8.250 nan 0.000 0.450 247 S N 0.010 115.610 115.700 -0.167 0.000 2.387 247 S HA -0.036 4.434 4.470 -0.001 0.000 0.226 247 S C 1.944 176.491 174.600 -0.088 0.000 1.026 247 S CA 0.915 59.053 58.200 -0.104 0.000 0.972 247 S CB -0.218 62.943 63.200 -0.065 0.000 0.814 247 S HN 0.385 nan 8.310 nan 0.000 0.477 248 I N 1.178 121.678 120.570 -0.117 0.000 2.252 248 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 248 I C 2.661 178.742 176.117 -0.061 0.000 1.102 248 I CA 1.179 62.468 61.300 -0.019 0.000 1.385 248 I CB -0.374 37.658 38.000 0.053 0.000 1.064 248 I HN 0.316 nan 8.210 nan 0.000 0.414 249 K N 1.443 121.592 120.400 -0.419 0.000 2.063 249 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 249 K C 2.143 178.684 176.600 -0.098 0.000 1.048 249 K CA 1.756 57.791 56.287 -0.420 0.000 0.928 249 K CB -0.071 32.002 32.500 -0.712 0.000 0.713 249 K HN 0.321 nan 8.250 nan 0.000 0.442 250 A N 0.694 123.450 122.820 -0.107 0.000 1.929 250 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 250 A C 2.220 179.801 177.584 -0.005 0.000 1.176 250 A CA 1.389 53.396 52.037 -0.050 0.000 0.628 250 A CB -0.495 18.469 19.000 -0.060 0.000 0.816 250 A HN 0.437 nan 8.150 nan 0.000 0.444 251 A N 0.167 122.998 122.820 0.018 0.000 2.070 251 A HA 0.012 4.332 4.320 -0.001 0.000 0.220 251 A C 1.969 179.594 177.584 0.067 0.000 1.159 251 A CA 1.865 53.934 52.037 0.053 0.000 0.656 251 A CB -0.527 18.526 19.000 0.088 0.000 0.800 251 A HN 1.044 nan 8.150 nan 0.000 0.453 252 S N -1.979 113.782 115.700 0.101 0.000 2.664 252 S HA 0.242 4.712 4.470 -0.001 0.000 0.245 252 S C 0.967 175.599 174.600 0.052 0.000 1.019 252 S CA 0.442 58.701 58.200 0.098 0.000 0.996 252 S CB 0.149 63.540 63.200 0.319 0.000 0.878 252 S HN 0.219 nan 8.310 nan 0.000 0.493 253 S N 2.172 117.879 115.700 0.013 0.000 2.419 253 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 253 S C 1.878 176.435 174.600 -0.071 0.000 1.019 253 S CA 1.654 59.839 58.200 -0.026 0.000 0.982 253 S CB -0.725 62.460 63.200 -0.024 0.000 0.789 253 S HN 0.752 nan 8.310 nan 0.000 0.490 254 T N 2.037 116.547 114.554 -0.072 0.000 2.624 254 T HA -0.184 4.165 4.350 -0.001 0.000 0.266 254 T C 0.675 175.301 174.700 -0.122 0.000 1.050 254 T CA 1.443 63.490 62.100 -0.088 0.000 1.163 254 T CB -0.212 68.599 68.868 -0.096 0.000 0.861 254 T HN 0.586 nan 8.240 nan 0.000 0.443 255 E N 0.082 120.170 120.200 -0.186 0.000 2.244 255 E HA 0.546 4.896 4.350 -0.001 0.000 0.266 255 E C -0.606 175.599 176.600 -0.659 0.000 0.914 255 E CA -0.763 55.454 56.400 -0.306 0.000 0.794 255 E CB 2.125 31.723 29.700 -0.170 0.000 1.210 255 E HN 0.076 nan 8.360 nan 0.000 0.414 256 K N 1.768 121.754 120.400 -0.691 0.000 2.156 256 K HA 0.574 4.894 4.320 -0.001 0.000 0.254 256 K C -1.473 174.561 176.600 -0.945 0.000 0.950 256 K CA -0.374 55.524 56.287 -0.648 0.000 0.849 256 K CB 0.750 33.101 32.500 -0.248 0.000 1.100 256 K HN 0.363 nan 8.250 nan 0.000 0.434 257 F N 1.487 121.454 119.950 0.028 0.000 2.645 257 F HA 0.409 4.936 4.527 -0.001 0.000 0.310 257 F C -2.075 173.729 175.800 0.007 0.000 1.102 257 F CA -2.265 55.637 58.000 -0.164 0.000 0.952 257 F CB 1.081 39.685 39.000 -0.661 0.000 1.326 257 F HN 0.427 nan 8.300 nan 0.000 0.456 258 P HA 0.177 nan 4.420 nan 0.000 0.272 258 P C -0.034 177.470 177.300 0.340 0.000 1.240 258 P CA -0.165 63.056 63.100 0.201 0.000 0.791 258 P CB 0.852 32.631 31.700 0.132 0.000 0.978 259 D N 1.019 121.620 120.400 0.336 0.000 2.092 259 D HA -0.125 4.514 4.640 -0.001 0.000 0.193 259 D C 2.209 178.719 176.300 0.350 0.000 0.994 259 D CA 2.054 56.298 54.000 0.407 0.000 0.828 259 D CB -0.975 39.978 40.800 0.255 0.000 0.963 259 D HN 0.588 nan 8.370 nan 0.000 0.450 260 G N 0.465 109.403 108.800 0.230 0.000 2.503 260 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.221 260 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.221 260 G C 1.509 176.504 174.900 0.159 0.000 1.131 260 G CA 0.904 46.109 45.100 0.174 0.000 0.756 260 G HN 0.300 nan 8.290 nan 0.000 0.572 261 F N 0.672 120.613 119.950 -0.016 0.000 2.043 261 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 261 F C 2.420 178.163 175.800 -0.096 0.000 1.121 261 F CA 1.895 59.795 58.000 -0.167 0.000 1.199 261 F CB -0.631 38.116 39.000 -0.423 0.000 0.968 261 F HN 0.244 nan 8.300 nan 0.000 0.478 262 W N 0.146 121.329 121.300 -0.196 0.000 2.364 262 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 262 W C 1.778 178.382 176.519 0.141 0.000 1.219 262 W CA 0.014 57.230 57.345 -0.216 0.000 1.220 262 W CB -0.492 28.968 29.460 0.001 0.000 1.127 262 W HN 0.024 nan 8.180 nan 0.000 0.556 263 L N 0.485 121.896 121.223 0.313 0.000 2.599 263 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 263 L C 1.813 178.748 176.870 0.107 0.000 1.141 263 L CA 1.357 56.343 54.840 0.243 0.000 0.877 263 L CB -1.735 40.446 42.059 0.203 0.000 1.009 263 L HN 0.320 nan 8.230 nan 0.000 0.447 264 G N 0.623 109.452 108.800 0.048 0.000 2.225 264 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 264 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 264 G C 0.944 175.860 174.900 0.026 0.000 1.024 264 G CA 0.740 45.847 45.100 0.010 0.000 0.784 264 G HN 0.504 nan 8.290 nan 0.000 0.507 265 E N -1.085 119.144 120.200 0.047 0.000 2.452 265 E HA 0.160 4.509 4.350 -0.001 0.000 0.197 265 E C 1.007 177.638 176.600 0.052 0.000 1.022 265 E CA 0.341 56.772 56.400 0.052 0.000 0.890 265 E CB 0.458 30.199 29.700 0.068 0.000 0.918 265 E HN 0.648 nan 8.360 nan 0.000 0.496 266 Q N 0.375 120.213 119.800 0.063 0.000 2.416 266 Q HA 0.421 4.761 4.340 -0.001 0.000 0.281 266 Q C -1.402 174.652 176.000 0.090 0.000 1.067 266 Q CA -0.575 55.268 55.803 0.067 0.000 0.809 266 Q CB 1.787 30.572 28.738 0.077 0.000 1.418 266 Q HN 0.009 nan 8.270 nan 0.000 0.411 267 L N 1.009 122.264 121.223 0.054 0.000 2.431 267 L HA 0.715 5.055 4.340 -0.001 0.000 0.260 267 L C -0.465 176.392 176.870 -0.022 0.000 1.098 267 L CA -0.968 53.905 54.840 0.054 0.000 0.800 267 L CB 1.556 43.617 42.059 0.003 0.000 1.210 267 L HN 0.371 nan 8.230 nan 0.000 0.465 268 V N 0.467 120.307 119.914 -0.124 0.000 2.588 268 V HA 0.474 4.594 4.120 -0.001 0.000 0.304 268 V C -0.998 174.743 176.094 -0.588 0.000 1.042 268 V CA -0.378 61.617 62.300 -0.509 0.000 0.877 268 V CB 1.693 32.879 31.823 -1.061 0.000 0.996 268 V HN 0.863 nan 8.190 nan 0.000 0.425 269 c N 6.700 124.923 118.600 -0.628 0.000 2.379 269 c HA 0.709 5.279 4.570 -0.001 0.000 0.323 269 c C -0.628 173.125 174.090 -0.563 0.000 1.262 269 c CA -1.050 55.027 56.329 -0.420 0.000 1.581 269 c CB 0.870 43.261 42.510 -0.199 0.000 2.221 269 c HN 0.880 nan 8.230 nan 0.000 0.497 270 W N 1.007 122.354 121.300 0.078 0.000 2.799 270 W HA 0.431 5.090 4.660 -0.001 0.000 0.349 270 W C -0.106 176.432 176.519 0.032 0.000 1.100 270 W CA -0.616 56.761 57.345 0.053 0.000 1.174 270 W CB 0.846 30.341 29.460 0.059 0.000 1.427 270 W HN 0.643 nan 8.180 nan 0.000 0.547 271 Q N 0.830 120.771 119.800 0.235 0.000 2.432 271 Q HA 0.317 4.656 4.340 -0.001 0.000 0.264 271 Q C 0.338 176.397 176.000 0.098 0.000 1.035 271 Q CA -0.065 55.809 55.803 0.117 0.000 0.908 271 Q CB 0.779 29.564 28.738 0.078 0.000 1.280 271 Q HN 0.433 nan 8.270 nan 0.000 0.455 272 A N 1.097 123.947 122.820 0.049 0.000 2.511 272 A HA 0.374 4.694 4.320 -0.001 0.000 0.242 272 A C 1.152 178.732 177.584 -0.006 0.000 1.069 272 A CA 0.573 52.624 52.037 0.023 0.000 0.763 272 A CB -0.559 18.444 19.000 0.004 0.000 1.001 272 A HN 1.011 nan 8.150 nan 0.000 0.498 273 G N 1.632 110.412 108.800 -0.034 0.000 2.166 273 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.260 273 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.260 273 G C 0.461 175.285 174.900 -0.126 0.000 0.986 273 G CA 1.378 46.427 45.100 -0.084 0.000 0.683 273 G HN 2.282 nan 8.290 nan 0.000 0.527 274 T N -2.439 112.050 114.554 -0.107 0.000 3.866 274 T HA 0.522 4.872 4.350 -0.001 0.000 0.241 274 T C -0.017 174.584 174.700 -0.164 0.000 1.017 274 T CA 0.368 62.393 62.100 -0.125 0.000 1.300 274 T CB 0.768 69.610 68.868 -0.044 0.000 0.968 274 T HN 0.287 nan 8.240 nan 0.000 0.595 275 T N 4.751 119.115 114.554 -0.316 0.000 2.837 275 T HA 0.501 4.851 4.350 -0.001 0.000 0.285 275 T C -2.472 171.853 174.700 -0.624 0.000 0.984 275 T CA -1.311 60.482 62.100 -0.512 0.000 1.049 275 T CB 1.264 69.856 68.868 -0.460 0.000 0.947 275 T HN 0.168 nan 8.240 nan 0.000 0.472 276 P HA 0.089 nan 4.420 nan 0.000 0.263 276 P C 0.373 177.598 177.300 -0.126 0.000 1.601 276 P CA -0.234 62.606 63.100 -0.433 0.000 1.161 276 P CB 0.049 31.440 31.700 -0.515 0.000 1.730 277 W N 2.913 124.081 121.300 -0.220 0.000 2.301 277 W HA -0.230 4.430 4.660 -0.001 0.000 0.325 277 W C 1.833 178.319 176.519 -0.056 0.000 1.250 277 W CA 0.731 57.992 57.345 -0.140 0.000 1.261 277 W CB -0.491 28.815 29.460 -0.256 0.000 1.157 277 W HN 0.354 nan 8.180 nan 0.000 0.473 278 N N -0.198 118.565 118.700 0.105 0.000 2.446 278 N HA -0.079 4.661 4.740 -0.001 0.000 0.179 278 N C 1.222 176.711 175.510 -0.034 0.000 1.054 278 N CA 0.423 53.492 53.050 0.031 0.000 0.905 278 N CB -0.035 38.446 38.487 -0.010 0.000 0.973 278 N HN 0.041 nan 8.380 nan 0.000 0.448 279 I N 0.738 121.186 120.570 -0.204 0.000 3.334 279 I HA -0.008 4.162 4.170 -0.001 0.000 0.282 279 I C 0.009 175.858 176.117 -0.447 0.000 1.313 279 I CA 0.796 61.885 61.300 -0.352 0.000 1.396 279 I CB -1.398 36.314 38.000 -0.480 0.000 1.054 279 I HN -0.052 nan 8.210 nan 0.000 0.495 280 F N 2.828 122.871 119.950 0.155 0.000 2.492 280 F HA 0.507 5.033 4.527 -0.001 0.000 0.327 280 F C -2.112 173.824 175.800 0.226 0.000 1.079 280 F CA -2.521 55.636 58.000 0.262 0.000 0.967 280 F CB 1.223 40.420 39.000 0.330 0.000 1.169 280 F HN -0.203 nan 8.300 nan 0.000 0.472 281 P HA 0.240 nan 4.420 nan 0.000 0.284 281 P C -0.835 176.651 177.300 0.310 0.000 1.258 281 P CA -0.467 62.798 63.100 0.274 0.000 0.824 281 P CB 1.857 33.671 31.700 0.191 0.000 1.038 282 V N 1.372 121.404 119.914 0.196 0.000 2.637 282 V HA 0.333 4.452 4.120 -0.001 0.000 0.296 282 V C 0.200 176.368 176.094 0.124 0.000 1.046 282 V CA -0.425 61.979 62.300 0.173 0.000 1.066 282 V CB 0.034 31.915 31.823 0.096 0.000 0.968 282 V HN 0.509 nan 8.190 nan 0.000 0.483 283 I N 3.962 124.604 120.570 0.120 0.000 2.460 283 I HA 0.786 4.956 4.170 -0.001 0.000 0.298 283 I C -0.015 176.089 176.117 -0.022 0.000 0.989 283 I CA 0.296 61.605 61.300 0.015 0.000 1.173 283 I CB 2.045 39.999 38.000 -0.076 0.000 1.338 283 I HN 0.713 nan 8.210 nan 0.000 0.456 284 S N 7.115 122.768 115.700 -0.079 0.000 2.594 284 S HA 0.666 5.136 4.470 -0.001 0.000 0.296 284 S C -0.842 173.637 174.600 -0.202 0.000 1.124 284 S CA -0.591 57.512 58.200 -0.160 0.000 1.011 284 S CB 1.047 64.137 63.200 -0.183 0.000 1.016 284 S HN 0.571 nan 8.310 nan 0.000 0.485 285 L N 3.686 124.732 121.223 -0.295 0.000 2.296 285 L HA 0.539 4.879 4.340 -0.001 0.000 0.286 285 L C -1.255 175.342 176.870 -0.454 0.000 1.023 285 L CA -0.817 53.833 54.840 -0.316 0.000 0.812 285 L CB 0.809 42.673 42.059 -0.324 0.000 1.223 285 L HN 0.583 nan 8.230 nan 0.000 0.421 286 Y N 3.790 123.822 120.300 -0.446 0.000 2.350 286 Y HA 0.459 5.008 4.550 -0.000 0.000 0.340 286 Y C 0.156 175.759 175.900 -0.494 0.000 1.006 286 Y CA -0.347 57.463 58.100 -0.484 0.000 1.166 286 Y CB 0.970 39.196 38.460 -0.391 0.000 1.168 286 Y HN 0.335 nan 8.280 nan 0.000 0.502 287 L N 4.194 125.037 121.223 -0.633 0.000 2.334 287 L HA 0.459 4.798 4.340 -0.001 0.000 0.275 287 L C 0.269 176.933 176.870 -0.343 0.000 1.036 287 L CA -1.106 53.396 54.840 -0.564 0.000 0.807 287 L CB 1.426 42.950 42.059 -0.893 0.000 1.231 287 L HN 0.617 nan 8.230 nan 0.000 0.438 288 M N 1.532 121.071 119.600 -0.101 0.000 2.261 288 M HA 0.107 4.586 4.480 -0.001 0.000 0.350 288 M C 0.511 176.919 176.300 0.181 0.000 1.343 288 M CA 0.439 55.769 55.300 0.050 0.000 1.003 288 M CB 0.529 33.178 32.600 0.081 0.000 1.848 288 M HN 0.753 nan 8.290 nan 0.000 0.456 289 G N 3.457 112.414 108.800 0.262 0.000 2.532 289 G HA2 0.236 4.196 3.960 -0.001 0.000 0.291 289 G HA3 0.236 4.196 3.960 -0.001 0.000 0.291 289 G C -0.010 175.062 174.900 0.288 0.000 1.349 289 G CA -0.413 44.938 45.100 0.419 0.000 1.038 289 G HN 0.874 nan 8.290 nan 0.000 0.518 290 E N -1.701 118.656 120.200 0.263 0.000 2.435 290 E HA 0.103 4.453 4.350 -0.001 0.000 0.195 290 E C 0.068 176.738 176.600 0.116 0.000 1.029 290 E CA 0.162 56.658 56.400 0.160 0.000 0.865 290 E CB 0.549 30.315 29.700 0.110 0.000 0.833 290 E HN 0.038 nan 8.360 nan 0.000 0.510 291 V N 1.234 121.228 119.914 0.134 0.000 2.680 291 V HA 0.118 4.238 4.120 -0.001 0.000 0.309 291 V C 0.185 176.340 176.094 0.102 0.000 1.052 291 V CA -0.860 61.500 62.300 0.101 0.000 0.908 291 V CB 2.036 33.917 31.823 0.098 0.000 1.001 291 V HN 0.000 nan 8.190 nan 0.000 0.431 292 T N 4.570 119.169 114.554 0.075 0.000 2.891 292 T HA -0.000 4.349 4.350 -0.001 0.000 0.296 292 T C 0.960 175.705 174.700 0.075 0.000 1.025 292 T CA 0.846 62.986 62.100 0.067 0.000 1.149 292 T CB -0.311 68.586 68.868 0.049 0.000 1.007 292 T HN 0.864 nan 8.240 nan 0.000 0.528 293 N N 0.467 119.211 118.700 0.073 0.000 2.815 293 N HA -0.155 4.584 4.740 -0.001 0.000 0.247 293 N C -0.060 175.513 175.510 0.104 0.000 1.030 293 N CA 1.073 54.168 53.050 0.075 0.000 0.881 293 N CB -0.540 37.982 38.487 0.059 0.000 1.134 293 N HN 0.756 nan 8.380 nan 0.000 0.582 294 Q N 1.073 120.953 119.800 0.133 0.000 2.322 294 Q HA 0.521 4.861 4.340 -0.001 0.000 0.265 294 Q C -0.395 175.745 176.000 0.232 0.000 0.985 294 Q CA -0.209 55.704 55.803 0.184 0.000 0.849 294 Q CB 1.462 30.318 28.738 0.198 0.000 1.274 294 Q HN 0.320 nan 8.270 nan 0.000 0.449 295 S N 3.100 118.960 115.700 0.267 0.000 2.715 295 S HA 0.871 5.341 4.470 -0.001 0.000 0.307 295 S C -0.513 174.314 174.600 0.379 0.000 1.119 295 S CA -0.644 57.722 58.200 0.275 0.000 0.937 295 S CB 1.215 64.527 63.200 0.186 0.000 1.150 295 S HN 0.532 nan 8.310 nan 0.000 0.521 296 F N -1.290 118.700 119.950 0.066 0.000 2.650 296 F HA 0.872 5.399 4.527 -0.001 0.000 0.320 296 F C -0.584 175.031 175.800 -0.310 0.000 1.091 296 F CA -1.318 56.594 58.000 -0.146 0.000 0.962 296 F CB 1.302 40.030 39.000 -0.454 0.000 1.363 296 F HN 0.944 nan 8.300 nan 0.000 0.482 297 R N 2.058 122.292 120.500 -0.444 0.000 2.740 297 R HA 0.845 5.185 4.340 -0.001 0.000 0.282 297 R C -1.446 174.548 176.300 -0.509 0.000 0.969 297 R CA -0.924 54.671 56.100 -0.842 0.000 0.918 297 R CB 2.380 31.792 30.300 -1.480 0.000 1.175 297 R HN 0.994 nan 8.270 nan 0.000 0.464 298 I N -0.712 119.512 120.570 -0.577 0.000 2.474 298 I HA 0.531 4.701 4.170 -0.001 0.000 0.294 298 I C -1.111 174.869 176.117 -0.229 0.000 1.005 298 I CA -0.731 60.290 61.300 -0.464 0.000 1.113 298 I CB 2.556 39.997 38.000 -0.932 0.000 1.289 298 I HN 0.531 nan 8.210 nan 0.000 0.436 299 T N 7.472 122.042 114.554 0.027 0.000 2.812 299 T HA 0.605 4.955 4.350 -0.001 0.000 0.282 299 T C -0.085 174.711 174.700 0.160 0.000 0.990 299 T CA -0.451 61.677 62.100 0.046 0.000 0.960 299 T CB 1.388 70.249 68.868 -0.013 0.000 0.948 299 T HN 0.650 nan 8.240 nan 0.000 0.438 300 I N 0.907 121.551 120.570 0.124 0.000 2.750 300 I HA 0.725 4.895 4.170 -0.001 0.000 0.308 300 I C -0.805 175.375 176.117 0.105 0.000 1.016 300 I CA -1.405 59.943 61.300 0.079 0.000 1.098 300 I CB 1.216 39.285 38.000 0.115 0.000 1.279 300 I HN 0.425 nan 8.210 nan 0.000 0.454 301 L N 2.616 123.849 121.223 0.016 0.000 2.400 301 L HA 0.519 4.859 4.340 -0.001 0.000 0.264 301 L C -1.732 174.973 176.870 -0.274 0.000 1.061 301 L CA -1.666 53.140 54.840 -0.056 0.000 0.799 301 L CB 0.632 42.587 42.059 -0.173 0.000 1.240 301 L HN 0.381 nan 8.230 nan 0.000 0.461 302 P HA -0.142 nan 4.420 nan 0.000 0.221 302 P C 1.017 177.809 177.300 -0.847 0.000 1.150 302 P CA 0.829 63.066 63.100 -1.438 0.000 0.800 302 P CB 0.009 31.225 31.700 -0.807 0.000 0.787 303 Q N -0.110 119.351 119.800 -0.565 0.000 2.376 303 Q HA -0.213 4.127 4.340 -0.001 0.000 0.211 303 Q C 1.570 177.455 176.000 -0.192 0.000 0.986 303 Q CA 1.534 57.135 55.803 -0.336 0.000 0.886 303 Q CB -1.066 27.431 28.738 -0.403 0.000 0.927 303 Q HN 0.335 nan 8.270 nan 0.000 0.457 304 Q N 0.153 119.818 119.800 -0.225 0.000 2.134 304 Q HA -0.024 4.316 4.340 -0.001 0.000 0.195 304 Q C 1.677 177.655 176.000 -0.036 0.000 0.958 304 Q CA 1.422 57.176 55.803 -0.082 0.000 0.840 304 Q CB -0.253 28.470 28.738 -0.025 0.000 0.918 304 Q HN 0.755 nan 8.270 nan 0.000 0.467 305 Y N -2.088 118.168 120.300 -0.073 0.000 2.523 305 Y HA 0.341 4.890 4.550 -0.000 0.000 0.279 305 Y C -0.135 175.697 175.900 -0.113 0.000 1.139 305 Y CA -0.389 57.629 58.100 -0.137 0.000 1.296 305 Y CB 0.266 38.613 38.460 -0.188 0.000 1.045 305 Y HN -0.125 nan 8.280 nan 0.000 0.538 306 L N 4.364 125.466 121.223 -0.200 0.000 2.297 306 L HA 0.371 4.711 4.340 -0.001 0.000 0.277 306 L C -0.209 176.765 176.870 0.173 0.000 1.040 306 L CA -1.324 53.485 54.840 -0.051 0.000 0.867 306 L CB 0.707 42.553 42.059 -0.355 0.000 1.244 306 L HN 0.323 nan 8.230 nan 0.000 0.433 307 R N 2.908 123.555 120.500 0.245 0.000 2.295 307 R HA 0.682 5.021 4.340 -0.001 0.000 0.324 307 R C -2.692 173.750 176.300 0.238 0.000 0.968 307 R CA -1.807 54.432 56.100 0.232 0.000 0.837 307 R CB 0.808 31.171 30.300 0.105 0.000 1.133 307 R HN 0.187 nan 8.270 nan 0.000 0.450 308 P HA -0.120 nan 4.420 nan 0.000 0.266 308 P C -0.628 176.612 177.300 -0.100 0.000 1.186 308 P CA -0.143 62.814 63.100 -0.238 0.000 0.767 308 P CB 0.551 32.093 31.700 -0.263 0.000 0.820 309 V N 3.353 123.192 119.914 -0.124 0.000 2.328 309 V HA 0.061 4.181 4.120 -0.001 0.000 0.278 309 V C 1.724 177.766 176.094 -0.087 0.000 1.021 309 V CA -0.097 62.160 62.300 -0.071 0.000 0.838 309 V CB 0.340 32.136 31.823 -0.044 0.000 0.999 309 V HN 0.708 nan 8.190 nan 0.000 0.447 310 E N 3.957 124.116 120.200 -0.068 0.000 2.239 310 E HA -0.258 4.091 4.350 -0.001 0.000 0.240 310 E C 0.264 176.822 176.600 -0.070 0.000 1.079 310 E CA 2.478 58.839 56.400 -0.065 0.000 0.991 310 E CB 0.215 29.887 29.700 -0.047 0.000 0.863 310 E HN 0.811 nan 8.360 nan 0.000 0.491 311 D N -2.211 118.154 120.400 -0.058 0.000 2.677 311 D HA 0.432 5.071 4.640 -0.001 0.000 0.298 311 D C -1.250 175.022 176.300 -0.046 0.000 1.250 311 D CA 0.145 54.114 54.000 -0.053 0.000 0.888 311 D CB 2.139 42.913 40.800 -0.043 0.000 1.397 311 D HN 0.169 nan 8.370 nan 0.000 0.461 312 V N -3.010 116.879 119.914 -0.041 0.000 3.147 312 V HA 0.706 4.825 4.120 -0.001 0.000 0.299 312 V C 0.347 176.423 176.094 -0.030 0.000 1.302 312 V CA -0.653 61.627 62.300 -0.034 0.000 1.015 312 V CB 1.193 32.995 31.823 -0.035 0.000 1.086 312 V HN 0.691 nan 8.190 nan 0.000 0.437 313 A N 0.954 123.759 122.820 -0.025 0.000 2.072 313 A HA 0.128 4.448 4.320 -0.001 0.000 0.216 313 A C 1.714 179.286 177.584 -0.020 0.000 1.156 313 A CA 1.650 53.674 52.037 -0.022 0.000 0.701 313 A CB -0.460 18.528 19.000 -0.019 0.000 0.816 313 A HN 1.629 nan 8.150 nan 0.000 0.458 314 T N -3.760 110.781 114.554 -0.021 0.000 3.122 314 T HA 0.426 4.776 4.350 -0.001 0.000 0.250 314 T C 0.329 175.014 174.700 -0.024 0.000 1.067 314 T CA 0.553 62.641 62.100 -0.020 0.000 0.966 314 T CB -0.172 68.685 68.868 -0.018 0.000 1.002 314 T HN 0.380 nan 8.240 nan 0.000 0.542 315 S N -0.152 115.531 115.700 -0.028 0.000 2.615 315 S HA 0.469 4.938 4.470 -0.001 0.000 0.268 315 S C -1.823 172.757 174.600 -0.033 0.000 1.146 315 S CA -0.694 57.487 58.200 -0.032 0.000 0.818 315 S CB 1.712 64.888 63.200 -0.040 0.000 1.111 315 S HN 0.270 nan 8.310 nan 0.000 0.465 316 Q N 1.307 121.088 119.800 -0.032 0.000 2.303 316 Q HA 0.251 4.590 4.340 -0.001 0.000 0.303 316 Q C -1.338 174.644 176.000 -0.030 0.000 0.831 316 Q CA -0.329 55.455 55.803 -0.032 0.000 1.066 316 Q CB 0.182 28.905 28.738 -0.025 0.000 1.354 316 Q HN 0.671 nan 8.270 nan 0.000 0.394 317 D N -0.102 120.276 120.400 -0.036 0.000 2.567 317 D HA 0.214 4.853 4.640 -0.001 0.000 0.275 317 D C -0.639 175.636 176.300 -0.041 0.000 1.195 317 D CA -0.278 53.709 54.000 -0.022 0.000 1.087 317 D CB 0.826 41.617 40.800 -0.015 0.000 1.165 317 D HN 0.087 nan 8.370 nan 0.000 0.609 318 D N 0.365 120.763 120.400 -0.003 0.000 2.453 318 D HA 0.212 4.852 4.640 -0.001 0.000 0.223 318 D C -0.582 175.672 176.300 -0.078 0.000 1.183 318 D CA -0.049 53.912 54.000 -0.064 0.000 0.933 318 D CB -0.241 40.630 40.800 0.118 0.000 1.038 318 D HN 0.100 nan 8.370 nan 0.000 0.513 319 c N 3.223 121.697 118.600 -0.209 0.000 2.281 319 c HA 0.439 5.008 4.570 -0.001 0.000 0.325 319 c C -0.216 173.759 174.090 -0.192 0.000 1.282 319 c CA -0.856 55.392 56.329 -0.134 0.000 1.640 319 c CB -0.910 41.537 42.510 -0.105 0.000 2.288 319 c HN 0.446 nan 8.230 nan 0.000 0.507 320 Y N 1.128 121.436 120.300 0.014 0.000 2.468 320 Y HA 0.498 5.048 4.550 -0.000 0.000 0.342 320 Y C 0.277 176.226 175.900 0.080 0.000 1.021 320 Y CA -0.746 57.401 58.100 0.077 0.000 1.079 320 Y CB 1.152 39.716 38.460 0.172 0.000 1.226 320 Y HN 0.544 nan 8.280 nan 0.000 0.460 321 K N 3.272 123.808 120.400 0.225 0.000 2.211 321 K HA 0.304 4.623 4.320 -0.001 0.000 0.275 321 K C -1.082 175.625 176.600 0.178 0.000 1.024 321 K CA -0.431 55.949 56.287 0.155 0.000 0.887 321 K CB 0.450 32.994 32.500 0.074 0.000 1.084 321 K HN 0.684 nan 8.250 nan 0.000 0.463 322 F N 4.094 124.001 119.950 -0.073 0.000 2.533 322 F HA 0.134 4.661 4.527 -0.001 0.000 0.378 322 F C 0.639 176.421 175.800 -0.031 0.000 1.070 322 F CA -0.062 57.860 58.000 -0.130 0.000 1.172 322 F CB 0.665 39.311 39.000 -0.590 0.000 1.085 322 F HN 0.744 nan 8.300 nan 0.000 0.552 323 A N 8.008 130.612 122.820 -0.360 0.000 2.412 323 A HA 0.325 4.645 4.320 -0.001 0.000 0.253 323 A C 0.168 177.541 177.584 -0.351 0.000 1.334 323 A CA -0.129 51.762 52.037 -0.245 0.000 0.929 323 A CB -0.925 18.018 19.000 -0.094 0.000 0.983 323 A HN 0.653 nan 8.150 nan 0.000 0.508 324 I N 0.307 120.513 120.570 -0.607 0.000 2.509 324 I HA 0.536 4.705 4.170 -0.001 0.000 0.293 324 I C 0.099 176.131 176.117 -0.142 0.000 1.020 324 I CA -0.459 60.634 61.300 -0.346 0.000 1.088 324 I CB 2.306 40.074 38.000 -0.387 0.000 1.267 324 I HN 0.264 nan 8.210 nan 0.000 0.430 325 S N 4.346 119.896 115.700 -0.250 0.000 2.661 325 S HA 0.535 5.004 4.470 -0.001 0.000 0.268 325 S C -1.486 172.724 174.600 -0.651 0.000 1.162 325 S CA -0.969 56.883 58.200 -0.581 0.000 0.817 325 S CB 1.958 64.972 63.200 -0.310 0.000 1.141 325 S HN 0.644 nan 8.310 nan 0.000 0.477 326 Q N 0.341 119.733 119.800 -0.681 0.000 2.240 326 Q HA 0.855 5.195 4.340 -0.001 0.000 0.260 326 Q C -0.678 175.193 176.000 -0.216 0.000 1.018 326 Q CA -1.009 54.524 55.803 -0.451 0.000 0.898 326 Q CB 1.662 30.133 28.738 -0.444 0.000 1.301 326 Q HN 0.840 nan 8.270 nan 0.000 0.469 327 S N -0.580 115.043 115.700 -0.129 0.000 2.543 327 S HA 0.294 4.763 4.470 -0.001 0.000 0.274 327 S C -0.593 173.936 174.600 -0.119 0.000 1.149 327 S CA -0.173 57.957 58.200 -0.116 0.000 0.866 327 S CB 1.469 64.597 63.200 -0.120 0.000 1.111 327 S HN 0.752 nan 8.310 nan 0.000 0.457 328 S N 1.126 116.749 115.700 -0.127 0.000 2.540 328 S HA 0.149 4.619 4.470 -0.001 0.000 0.218 328 S C 1.092 175.559 174.600 -0.221 0.000 0.977 328 S CA 0.640 58.739 58.200 -0.169 0.000 0.918 328 S CB -0.260 62.874 63.200 -0.111 0.000 0.806 328 S HN 1.023 nan 8.310 nan 0.000 0.496 329 T N -3.048 111.391 114.554 -0.191 0.000 2.975 329 T HA 0.633 4.983 4.350 -0.001 0.000 0.257 329 T C 1.003 175.566 174.700 -0.229 0.000 1.003 329 T CA 0.310 62.288 62.100 -0.204 0.000 0.932 329 T CB 0.619 69.388 68.868 -0.164 0.000 1.087 329 T HN 0.997 nan 8.240 nan 0.000 0.512 330 G N 0.940 109.623 108.800 -0.194 0.000 2.278 330 G HA2 0.222 4.182 3.960 -0.001 0.000 0.265 330 G HA3 0.222 4.182 3.960 -0.001 0.000 0.265 330 G C -0.972 173.873 174.900 -0.091 0.000 1.329 330 G CA -0.492 44.517 45.100 -0.152 0.000 1.017 330 G HN 0.289 nan 8.290 nan 0.000 0.472 331 T N 0.394 114.920 114.554 -0.046 0.000 2.884 331 T HA 0.516 4.866 4.350 -0.001 0.000 0.298 331 T C -0.005 174.667 174.700 -0.047 0.000 0.998 331 T CA 0.042 62.129 62.100 -0.023 0.000 1.124 331 T CB 1.422 70.298 68.868 0.014 0.000 0.931 331 T HN 1.042 nan 8.240 nan 0.000 0.531 332 V N 4.710 124.601 119.914 -0.039 0.000 2.443 332 V HA 0.323 4.443 4.120 -0.001 0.000 0.293 332 V C -0.108 175.989 176.094 0.005 0.000 1.021 332 V CA -0.738 61.546 62.300 -0.027 0.000 0.848 332 V CB 1.424 33.220 31.823 -0.045 0.000 0.998 332 V HN 0.900 nan 8.190 nan 0.000 0.424 333 M N 4.559 124.183 119.600 0.041 0.000 2.319 333 M HA 0.440 4.920 4.480 -0.001 0.000 0.343 333 M C 0.888 177.244 176.300 0.094 0.000 1.364 333 M CA 0.183 55.526 55.300 0.071 0.000 1.292 333 M CB 0.631 33.292 32.600 0.102 0.000 1.432 333 M HN 0.803 nan 8.290 nan 0.000 0.448 334 G N 0.950 109.792 108.800 0.070 0.000 2.606 334 G HA2 0.559 4.519 3.960 -0.001 0.000 0.262 334 G HA3 0.559 4.519 3.960 -0.001 0.000 0.262 334 G C 0.855 175.810 174.900 0.091 0.000 1.394 334 G CA -0.094 45.050 45.100 0.073 0.000 1.044 334 G HN 0.693 nan 8.290 nan 0.000 0.553 335 A N -1.317 121.558 122.820 0.092 0.000 1.997 335 A HA -0.069 4.250 4.320 -0.001 0.000 0.221 335 A C 2.513 180.154 177.584 0.094 0.000 1.172 335 A CA 2.201 54.305 52.037 0.111 0.000 0.645 335 A CB -0.742 18.360 19.000 0.170 0.000 0.813 335 A HN 0.533 nan 8.150 nan 0.000 0.454 336 V N 0.359 120.318 119.914 0.075 0.000 2.287 336 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 336 V C 2.430 178.575 176.094 0.084 0.000 1.053 336 V CA 2.015 64.354 62.300 0.065 0.000 1.027 336 V CB -0.600 31.252 31.823 0.049 0.000 0.646 336 V HN 0.559 nan 8.190 nan 0.000 0.447 337 I N -0.788 119.857 120.570 0.125 0.000 2.235 337 I HA -0.173 3.997 4.170 -0.001 0.000 0.241 337 I C 2.458 178.751 176.117 0.294 0.000 1.085 337 I CA 1.747 63.184 61.300 0.229 0.000 1.378 337 I CB -0.920 37.213 38.000 0.221 0.000 1.076 337 I HN 0.298 nan 8.210 nan 0.000 0.415 338 M N 0.209 119.946 119.600 0.228 0.000 2.279 338 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 338 M C 1.854 178.220 176.300 0.109 0.000 1.062 338 M CA 1.561 56.989 55.300 0.213 0.000 1.099 338 M CB -0.501 32.171 32.600 0.120 0.000 1.394 338 M HN 0.218 nan 8.290 nan 0.000 0.426 339 E N -0.031 120.197 120.200 0.046 0.000 2.418 339 E HA -0.066 4.284 4.350 -0.001 0.000 0.197 339 E C 1.973 178.520 176.600 -0.088 0.000 1.026 339 E CA 0.606 57.010 56.400 0.006 0.000 0.862 339 E CB -0.110 29.620 29.700 0.050 0.000 0.799 339 E HN 0.599 nan 8.360 nan 0.000 0.518 340 G N 0.070 108.682 108.800 -0.312 0.000 2.650 340 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.214 340 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.214 340 G C 0.099 174.374 174.900 -1.042 0.000 1.136 340 G CA 0.192 44.791 45.100 -0.835 0.000 0.789 340 G HN -0.000 nan 8.290 nan 0.000 0.536 341 F N -2.444 117.546 119.950 0.067 0.000 2.599 341 F HA 0.455 4.982 4.527 -0.001 0.000 0.311 341 F C -0.905 174.963 175.800 0.114 0.000 1.076 341 F CA -2.150 55.905 58.000 0.091 0.000 0.937 341 F CB 1.211 40.307 39.000 0.160 0.000 1.282 341 F HN -0.098 nan 8.300 nan 0.000 0.460 342 Y N 2.301 122.687 120.300 0.143 0.000 2.365 342 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 342 Y C -0.802 174.985 175.900 -0.188 0.000 1.016 342 Y CA -1.183 56.906 58.100 -0.018 0.000 1.196 342 Y CB 0.655 39.099 38.460 -0.026 0.000 1.167 342 Y HN 0.303 nan 8.280 nan 0.000 0.509 343 V N 7.468 127.068 119.914 -0.524 0.000 2.378 343 V HA 0.350 4.470 4.120 -0.001 0.000 0.288 343 V C -0.694 174.808 176.094 -0.987 0.000 1.016 343 V CA -1.021 60.771 62.300 -0.846 0.000 0.840 343 V CB 1.356 32.751 31.823 -0.714 0.000 0.994 343 V HN 0.529 nan 8.190 nan 0.000 0.431 344 V N 5.627 124.891 119.914 -1.083 0.000 2.347 344 V HA 0.420 4.539 4.120 -0.001 0.000 0.280 344 V C -0.467 175.109 176.094 -0.863 0.000 1.021 344 V CA -0.297 61.499 62.300 -0.841 0.000 0.847 344 V CB 1.120 32.565 31.823 -0.629 0.000 0.990 344 V HN 0.709 nan 8.190 nan 0.000 0.444 345 F N 2.907 122.334 119.950 -0.871 0.000 2.425 345 F HA 0.288 4.815 4.527 -0.000 0.000 0.354 345 F C 0.846 176.287 175.800 -0.600 0.000 1.162 345 F CA -0.606 56.824 58.000 -0.950 0.000 1.250 345 F CB 0.398 38.304 39.000 -1.823 0.000 1.579 345 F HN 0.432 nan 8.300 nan 0.000 0.589 346 D N 2.698 122.972 120.400 -0.210 0.000 2.551 346 D HA 0.088 4.727 4.640 -0.001 0.000 0.223 346 D C 1.484 177.801 176.300 0.029 0.000 1.144 346 D CA 0.138 54.092 54.000 -0.077 0.000 1.025 346 D CB 0.204 40.973 40.800 -0.051 0.000 1.085 346 D HN 0.422 nan 8.370 nan 0.000 0.506 347 R N 1.408 121.960 120.500 0.086 0.000 2.081 347 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 347 R C 2.150 178.566 176.300 0.192 0.000 1.131 347 R CA 1.502 57.746 56.100 0.240 0.000 0.960 347 R CB -0.067 30.416 30.300 0.305 0.000 0.856 347 R HN 0.363 nan 8.270 nan 0.000 0.436 348 A N 1.189 124.092 122.820 0.137 0.000 1.940 348 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 348 A C 1.731 179.349 177.584 0.057 0.000 1.176 348 A CA 1.398 53.495 52.037 0.100 0.000 0.631 348 A CB -0.253 18.796 19.000 0.081 0.000 0.814 348 A HN 0.248 nan 8.150 nan 0.000 0.446 349 R N -1.329 119.184 120.500 0.022 0.000 2.427 349 R HA 0.204 4.544 4.340 -0.001 0.000 0.262 349 R C -0.412 175.893 176.300 0.009 0.000 0.943 349 R CA -0.034 56.056 56.100 -0.017 0.000 1.081 349 R CB 0.160 30.399 30.300 -0.102 0.000 1.166 349 R HN 0.392 nan 8.270 nan 0.000 0.534 350 K N 1.477 121.919 120.400 0.070 0.000 3.162 350 K HA -0.213 4.106 4.320 -0.001 0.000 0.268 350 K C -0.751 175.912 176.600 0.105 0.000 1.062 350 K CA 0.945 57.295 56.287 0.105 0.000 0.769 350 K CB -1.066 31.473 32.500 0.066 0.000 1.274 350 K HN 0.491 nan 8.250 nan 0.000 0.478 351 R N -0.904 119.653 120.500 0.095 0.000 2.710 351 R HA 0.680 5.020 4.340 -0.001 0.000 0.270 351 R C -1.043 175.302 176.300 0.074 0.000 1.021 351 R CA -1.121 55.041 56.100 0.103 0.000 0.889 351 R CB 1.266 31.593 30.300 0.046 0.000 1.243 351 R HN 0.038 nan 8.270 nan 0.000 0.464 352 I N 1.070 121.685 120.570 0.075 0.000 2.436 352 I HA 0.450 4.620 4.170 -0.001 0.000 0.289 352 I C 0.092 176.098 176.117 -0.184 0.000 1.010 352 I CA -0.825 60.342 61.300 -0.222 0.000 1.098 352 I CB 2.347 40.111 38.000 -0.392 0.000 1.266 352 I HN 0.864 nan 8.210 nan 0.000 0.434 353 G N 5.364 113.846 108.800 -0.530 0.000 2.367 353 G HA2 0.684 4.643 3.960 -0.001 0.000 0.314 353 G HA3 0.684 4.643 3.960 -0.001 0.000 0.314 353 G C -1.237 173.129 174.900 -0.889 0.000 1.130 353 G CA -0.202 44.359 45.100 -0.899 0.000 0.864 353 G HN 0.325 nan 8.290 nan 0.000 0.486 354 F N 0.848 120.478 119.950 -0.533 0.000 2.507 354 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 354 F C 0.455 176.080 175.800 -0.291 0.000 1.116 354 F CA -0.551 57.224 58.000 -0.375 0.000 0.930 354 F CB 2.612 41.420 39.000 -0.320 0.000 1.146 354 F HN 0.688 nan 8.300 nan 0.000 0.447 355 A N 1.866 124.687 122.820 0.003 0.000 2.515 355 A HA 0.778 5.098 4.320 -0.001 0.000 0.296 355 A C -1.221 176.580 177.584 0.363 0.000 1.094 355 A CA -0.869 51.247 52.037 0.131 0.000 0.718 355 A CB 1.209 20.181 19.000 -0.047 0.000 1.307 355 A HN 0.457 nan 8.150 nan 0.000 0.408 356 V N 1.867 121.987 119.914 0.343 0.000 2.540 356 V HA 0.175 4.294 4.120 -0.001 0.000 0.297 356 V C 1.206 177.452 176.094 0.254 0.000 1.024 356 V CA 0.489 62.940 62.300 0.251 0.000 1.105 356 V CB 0.920 32.811 31.823 0.113 0.000 0.938 356 V HN 0.920 nan 8.190 nan 0.000 0.482 357 S N 4.498 120.311 115.700 0.188 0.000 2.531 357 S HA 0.333 4.803 4.470 -0.001 0.000 0.279 357 S C 1.361 176.110 174.600 0.248 0.000 1.305 357 S CA -0.163 58.167 58.200 0.217 0.000 1.058 357 S CB 1.183 64.481 63.200 0.163 0.000 0.899 357 S HN 1.014 nan 8.310 nan 0.000 0.493 358 A N 3.501 126.409 122.820 0.147 0.000 2.178 358 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 358 A C 1.937 179.582 177.584 0.101 0.000 1.157 358 A CA 1.348 53.447 52.037 0.104 0.000 0.689 358 A CB -1.160 17.851 19.000 0.019 0.000 0.787 358 A HN 1.309 nan 8.150 nan 0.000 0.465 359 c N -1.109 117.555 118.600 0.107 0.000 3.104 359 c HA 0.337 4.907 4.570 -0.001 0.000 0.284 359 c C 0.929 175.062 174.090 0.071 0.000 1.326 359 c CA -0.182 56.186 56.329 0.064 0.000 1.725 359 c CB -1.724 40.812 42.510 0.043 0.000 2.156 359 c HN 0.682 nan 8.230 nan 0.000 0.638 360 H N 1.470 120.573 119.070 0.055 0.000 2.790 360 H HA 0.370 4.925 4.556 -0.001 0.000 0.358 360 H C 0.002 175.390 175.328 0.100 0.000 1.103 360 H CA 0.771 56.837 56.048 0.029 0.000 1.426 360 H CB 1.015 30.740 29.762 -0.061 0.000 1.424 360 H HN 0.466 nan 8.280 nan 0.000 0.599 361 V N 3.860 123.731 119.914 -0.071 0.000 2.439 361 V HA 0.261 4.381 4.120 -0.001 0.000 0.271 361 V C 0.057 176.051 176.094 -0.167 0.000 1.040 361 V CA -0.384 61.815 62.300 -0.168 0.000 1.002 361 V CB -0.260 31.516 31.823 -0.077 0.000 1.000 361 V HN 1.021 nan 8.190 nan 0.000 0.477 362 H N 2.456 121.356 119.070 -0.283 0.000 2.907 362 H HA 0.720 5.276 4.556 -0.001 0.000 0.361 362 H C -1.306 173.971 175.328 -0.085 0.000 1.194 362 H CA -0.957 54.977 56.048 -0.189 0.000 1.152 362 H CB 1.940 31.593 29.762 -0.181 0.000 1.867 362 H HN 0.620 nan 8.280 nan 0.000 0.561 363 D N 0.182 120.638 120.400 0.093 0.000 2.560 363 D HA 0.115 4.755 4.640 -0.001 0.000 0.277 363 D C 0.141 176.597 176.300 0.259 0.000 1.194 363 D CA -0.705 53.400 54.000 0.175 0.000 1.092 363 D CB 0.867 41.800 40.800 0.222 0.000 1.169 363 D HN 0.658 nan 8.370 nan 0.000 0.607 364 E N -1.551 118.852 120.200 0.338 0.000 2.419 364 E HA 0.194 4.544 4.350 -0.001 0.000 0.190 364 E C -0.095 176.523 176.600 0.030 0.000 1.040 364 E CA -0.010 56.480 56.400 0.149 0.000 0.900 364 E CB 0.054 29.779 29.700 0.040 0.000 1.054 364 E HN 0.216 nan 8.360 nan 0.000 0.462 365 F N -0.449 119.536 119.950 0.057 0.000 2.276 365 F HA 0.403 4.930 4.527 -0.001 0.000 0.213 365 F C 0.933 176.752 175.800 0.031 0.000 1.098 365 F CA -0.280 57.747 58.000 0.046 0.000 1.162 365 F CB -0.157 38.874 39.000 0.051 0.000 1.511 365 F HN -0.303 nan 8.300 nan 0.000 0.540 366 R N -0.050 120.607 120.500 0.261 0.000 2.549 366 R HA 0.666 5.006 4.340 -0.001 0.000 0.267 366 R C -1.172 175.186 176.300 0.096 0.000 1.045 366 R CA -0.287 55.889 56.100 0.126 0.000 1.115 366 R CB 1.193 31.539 30.300 0.077 0.000 1.121 366 R HN 0.231 nan 8.270 nan 0.000 0.543 367 T N 0.233 114.831 114.554 0.073 0.000 3.097 367 T HA 0.313 4.663 4.350 -0.001 0.000 0.332 367 T C -0.863 173.854 174.700 0.028 0.000 1.269 367 T CA -0.731 61.428 62.100 0.098 0.000 1.076 367 T CB 1.835 70.745 68.868 0.070 0.000 1.209 367 T HN 0.733 nan 8.240 nan 0.000 0.474 368 A N 1.947 124.732 122.820 -0.058 0.000 2.561 368 A HA 0.646 4.966 4.320 -0.001 0.000 0.234 368 A C 0.464 177.984 177.584 -0.107 0.000 1.055 368 A CA 0.235 52.133 52.037 -0.230 0.000 0.756 368 A CB -0.209 18.361 19.000 -0.717 0.000 0.986 368 A HN 1.292 nan 8.150 nan 0.000 0.505 369 A N 1.459 124.317 122.820 0.064 0.000 2.556 369 A HA 0.686 5.006 4.320 -0.001 0.000 0.294 369 A C -1.053 176.611 177.584 0.133 0.000 1.091 369 A CA -0.465 51.624 52.037 0.086 0.000 0.704 369 A CB 1.643 20.660 19.000 0.029 0.000 1.300 369 A HN 1.364 nan 8.150 nan 0.000 0.406 370 V N 1.659 121.618 119.914 0.075 0.000 2.409 370 V HA 0.504 4.624 4.120 -0.001 0.000 0.290 370 V C -0.517 175.489 176.094 -0.147 0.000 1.017 370 V CA -0.272 62.010 62.300 -0.030 0.000 0.841 370 V CB 1.063 32.915 31.823 0.047 0.000 1.003 370 V HN 0.949 nan 8.190 nan 0.000 0.426 371 E N 2.362 122.398 120.200 -0.274 0.000 2.317 371 E HA 0.857 5.206 4.350 -0.001 0.000 0.270 371 E C 0.027 176.249 176.600 -0.630 0.000 0.885 371 E CA -0.573 55.629 56.400 -0.331 0.000 0.760 371 E CB 2.870 32.540 29.700 -0.050 0.000 1.227 371 E HN 0.870 nan 8.360 nan 0.000 0.434 372 G N 1.571 109.790 108.800 -0.968 0.000 2.489 372 G HA2 0.433 4.393 3.960 -0.001 0.000 0.305 372 G HA3 0.433 4.393 3.960 -0.001 0.000 0.305 372 G C -2.892 171.660 174.900 -0.580 0.000 1.311 372 G CA -0.776 43.673 45.100 -1.085 0.000 0.813 372 G HN 0.384 nan 8.290 nan 0.000 0.480 373 P HA 0.695 nan 4.420 nan 0.000 0.284 373 P C -1.351 175.700 177.300 -0.416 0.000 1.258 373 P CA -0.406 62.590 63.100 -0.174 0.000 0.824 373 P CB 1.254 33.060 31.700 0.176 0.000 1.038 374 F N -0.626 119.348 119.950 0.040 0.000 2.541 374 F HA 0.398 4.924 4.527 -0.001 0.000 0.331 374 F C 0.350 176.194 175.800 0.073 0.000 1.057 374 F CA -1.012 57.031 58.000 0.071 0.000 0.975 374 F CB 1.475 40.558 39.000 0.138 0.000 1.246 374 F HN -0.070 nan 8.300 nan 0.000 0.484 375 V N 1.376 121.440 119.914 0.250 0.000 2.333 375 V HA 0.394 4.514 4.120 -0.001 0.000 0.274 375 V C -0.561 175.598 176.094 0.109 0.000 1.028 375 V CA -0.315 62.070 62.300 0.142 0.000 0.851 375 V CB 0.935 32.815 31.823 0.094 0.000 1.000 375 V HN 0.775 nan 8.190 nan 0.000 0.456 376 T N 6.621 121.228 114.554 0.088 0.000 2.840 376 T HA 0.570 4.919 4.350 -0.001 0.000 0.287 376 T C -0.302 174.417 174.700 0.033 0.000 0.991 376 T CA -0.416 61.703 62.100 0.033 0.000 0.964 376 T CB 1.087 69.964 68.868 0.014 0.000 0.954 376 T HN 0.292 nan 8.240 nan 0.000 0.438 377 L N 2.631 123.863 121.223 0.015 0.000 2.399 377 L HA 0.393 4.733 4.340 -0.001 0.000 0.266 377 L C 0.225 177.101 176.870 0.011 0.000 1.114 377 L CA -0.536 54.314 54.840 0.016 0.000 0.804 377 L CB 0.368 42.432 42.059 0.009 0.000 1.146 377 L HN 0.695 nan 8.230 nan 0.000 0.451 378 D N 1.365 121.774 120.400 0.015 0.000 2.907 378 D HA -0.208 4.432 4.640 -0.001 0.000 0.226 378 D C 1.026 177.337 176.300 0.017 0.000 1.141 378 D CA 0.788 54.795 54.000 0.011 0.000 0.779 378 D CB -0.771 40.029 40.800 0.001 0.000 1.095 378 D HN 0.606 nan 8.370 nan 0.000 0.430 379 M N -0.514 119.103 119.600 0.028 0.000 2.374 379 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 379 M C 1.922 178.248 176.300 0.043 0.000 1.067 379 M CA 1.345 56.668 55.300 0.038 0.000 1.103 379 M CB -0.003 32.627 32.600 0.050 0.000 1.402 379 M HN -0.053 nan 8.290 nan 0.000 0.444 380 E N 0.718 120.939 120.200 0.036 0.000 2.072 380 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 380 E C 1.454 178.070 176.600 0.028 0.000 0.985 380 E CA 1.028 57.448 56.400 0.034 0.000 0.801 380 E CB -0.148 29.566 29.700 0.025 0.000 0.750 380 E HN 0.372 nan 8.360 nan 0.000 0.452 381 D N -0.429 119.981 120.400 0.017 0.000 2.311 381 D HA -0.151 4.489 4.640 -0.001 0.000 0.212 381 D C 1.311 177.623 176.300 0.019 0.000 0.972 381 D CA 0.710 54.714 54.000 0.006 0.000 0.887 381 D CB -0.192 40.605 40.800 -0.005 0.000 0.915 381 D HN 0.286 nan 8.370 nan 0.000 0.497 382 c N 0.687 119.310 118.600 0.038 0.000 2.481 382 c HA 0.166 4.736 4.570 -0.001 0.000 0.275 382 c C 1.653 175.801 174.090 0.096 0.000 1.419 382 c CA -0.295 56.070 56.329 0.060 0.000 1.773 382 c CB -0.942 41.615 42.510 0.078 0.000 1.862 382 c HN 0.208 nan 8.230 nan 0.000 0.530 383 G N -0.627 108.228 108.800 0.092 0.000 2.355 383 G HA2 0.377 4.337 3.960 -0.001 0.000 0.276 383 G HA3 0.377 4.337 3.960 -0.001 0.000 0.276 383 G C -0.774 174.210 174.900 0.141 0.000 1.198 383 G CA -0.028 45.149 45.100 0.128 0.000 0.876 383 G HN 0.479 nan 8.290 nan 0.000 0.478 384 Y N 3.346 123.700 120.300 0.090 0.000 2.377 384 Y HA 0.262 4.812 4.550 -0.001 0.000 0.330 384 Y C 0.379 176.329 175.900 0.084 0.000 1.108 384 Y CA -0.155 58.004 58.100 0.098 0.000 1.308 384 Y CB 0.578 39.147 38.460 0.182 0.000 1.216 384 Y HN 0.585 nan 8.280 nan 0.000 0.518 385 N N 0.000 118.370 118.700 -0.550 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.813 53.050 -0.396 0.000 0.885 385 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667