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 1oep_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMTIQKVH GREVLDSRGN PTVEVEVTTE KGVFRSAVPS GASXXVYEAC DATA SEQUENCE ELRDGDKKRY VGKGCLQAVK NVNEVIGPAL IGRDELKQEE LDTLMLRLDG DATA SEQUENCE TPNKGKLGAN AILGCSMAIS KAAAAAKGVP LYRYLASLAG TKELRLPVPC DATA SEQUENCE FNVINGGKHA GNALPFQEFM IAPVKATSFS EALRMGSEVY HSLKGIIKKK DATA SEQUENCE YGQDAVNVGD EGGFAPPIKD INEPLPILME AIEEAGHRGK FAICMDCAAS DATA SEQUENCE ETYDEKKQQY NLXXXXXXXT WVTAEQLRET YCKWAHDYPI VSIEDPYDQD DATA SEQUENCE DFAGFAGITE ALKGKTQIVG DDLTVTNTER IKMAIEKKAC NSLLLKINQI DATA SEQUENCE GTISEAIASS KLCMENGWSV MVSHRSGETE DTYIADLVVA LGSGQIKTGA DATA SEQUENCE PCRGERTAKL NQLLRIEEEL GAHAKFGFPG WS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.676 174.600 0.126 0.000 1.055 -2 S CA 0.000 58.246 58.200 0.076 0.000 1.107 -2 S CB 0.000 63.239 63.200 0.066 0.000 0.593 2 T N 1.100 115.658 114.554 0.008 0.000 2.849 2 T HA 0.556 4.899 4.350 -0.012 0.000 0.284 2 T C 0.352 175.054 174.700 0.004 0.000 1.004 2 T CA -0.207 61.897 62.100 0.007 0.000 1.021 2 T CB 0.961 69.841 68.868 0.019 0.000 1.013 2 T HN 0.199 nan 8.240 nan 0.000 0.527 3 I N 2.844 123.418 120.570 0.006 0.000 2.587 3 I HA -0.001 4.162 4.170 -0.012 0.000 0.284 3 I C 1.463 177.592 176.117 0.021 0.000 1.134 3 I CA 0.423 61.733 61.300 0.017 0.000 1.410 3 I CB 0.719 38.728 38.000 0.014 0.000 1.392 3 I HN 0.751 nan 8.210 nan 0.000 0.545 4 Q N 4.587 124.404 119.800 0.027 0.000 2.394 4 Q HA 0.210 4.542 4.340 -0.012 0.000 0.218 4 Q C 0.290 176.305 176.000 0.025 0.000 0.907 4 Q CA 0.396 56.211 55.803 0.020 0.000 0.919 4 Q CB 0.782 29.527 28.738 0.011 0.000 1.051 4 Q HN 0.372 nan 8.270 nan 0.000 0.538 5 K N 0.635 121.057 120.400 0.037 0.000 2.527 5 K HA 0.476 4.788 4.320 -0.012 0.000 0.260 5 K C -1.871 174.768 176.600 0.065 0.000 0.937 5 K CA -0.604 55.709 56.287 0.043 0.000 0.826 5 K CB 2.750 35.269 32.500 0.031 0.000 1.359 5 K HN -0.156 nan 8.250 nan 0.000 0.434 6 V N 3.808 123.767 119.914 0.076 0.000 2.569 6 V HA 0.406 4.518 4.120 -0.012 0.000 0.301 6 V C -0.741 175.432 176.094 0.133 0.000 1.044 6 V CA -0.822 61.529 62.300 0.085 0.000 0.874 6 V CB 1.684 33.538 31.823 0.052 0.000 1.002 6 V HN 0.743 nan 8.190 nan 0.000 0.424 7 H N 2.816 121.895 119.070 0.016 0.000 2.759 7 H HA 0.701 5.249 4.556 -0.012 0.000 0.354 7 H C -0.500 174.834 175.328 0.010 0.000 1.074 7 H CA -0.070 55.985 56.048 0.011 0.000 1.226 7 H CB 2.514 32.281 29.762 0.008 0.000 1.648 7 H HN 0.820 nan 8.280 nan 0.000 0.529 8 G N 2.966 111.435 108.800 -0.552 0.000 2.473 8 G HA2 0.628 4.581 3.960 -0.012 0.000 0.321 8 G HA3 0.628 4.581 3.960 -0.012 0.000 0.321 8 G C -1.064 173.524 174.900 -0.520 0.000 1.200 8 G CA -0.964 43.906 45.100 -0.384 0.000 0.963 8 G HN 0.823 nan 8.290 nan 0.000 0.483 9 R N -0.403 119.953 120.500 -0.240 0.000 2.733 9 R HA 0.535 4.867 4.340 -0.012 0.000 0.272 9 R C -1.320 174.937 176.300 -0.072 0.000 1.029 9 R CA -0.928 55.089 56.100 -0.139 0.000 0.888 9 R CB 1.548 31.822 30.300 -0.043 0.000 1.251 9 R HN 0.419 nan 8.270 nan 0.000 0.464 10 E N 0.988 121.165 120.200 -0.039 0.000 2.283 10 E HA 0.405 4.748 4.350 -0.012 0.000 0.278 10 E C -0.554 176.025 176.600 -0.035 0.000 1.027 10 E CA -0.732 55.641 56.400 -0.045 0.000 0.843 10 E CB 1.809 31.494 29.700 -0.026 0.000 1.062 10 E HN 0.439 nan 8.360 nan 0.000 0.401 11 V N 0.642 120.519 119.914 -0.061 0.000 3.181 11 V HA 0.546 4.659 4.120 -0.012 0.000 0.308 11 V C -0.781 175.263 176.094 -0.084 0.000 1.214 11 V CA -1.151 61.123 62.300 -0.043 0.000 1.053 11 V CB 1.457 33.267 31.823 -0.022 0.000 1.069 11 V HN 0.496 nan 8.190 nan 0.000 0.441 12 L N 2.056 123.246 121.223 -0.056 0.000 2.325 12 L HA 0.599 4.932 4.340 -0.012 0.000 0.279 12 L C -0.227 176.615 176.870 -0.047 0.000 1.054 12 L CA -0.506 54.291 54.840 -0.072 0.000 0.804 12 L CB 1.631 43.674 42.059 -0.026 0.000 1.200 12 L HN 1.029 nan 8.230 nan 0.000 0.436 13 D N -0.354 120.012 120.400 -0.055 0.000 2.506 13 D HA 0.084 4.716 4.640 -0.012 0.000 0.272 13 D C 0.952 177.240 176.300 -0.020 0.000 1.214 13 D CA -0.505 53.475 54.000 -0.034 0.000 1.067 13 D CB 0.641 41.416 40.800 -0.042 0.000 1.117 13 D HN 0.457 nan 8.370 nan 0.000 0.578 14 S N -1.400 114.291 115.700 -0.015 0.000 2.584 14 S HA -0.115 4.348 4.470 -0.012 0.000 0.240 14 S C 1.175 175.769 174.600 -0.010 0.000 0.975 14 S CA 0.369 58.563 58.200 -0.009 0.000 0.949 14 S CB -0.479 62.715 63.200 -0.010 0.000 0.761 14 S HN 0.503 nan 8.310 nan 0.000 0.536 15 R N -0.083 120.408 120.500 -0.014 0.000 2.508 15 R HA 0.312 4.644 4.340 -0.012 0.000 0.300 15 R C 1.230 177.534 176.300 0.007 0.000 0.970 15 R CA 0.339 56.435 56.100 -0.007 0.000 1.102 15 R CB 0.521 30.813 30.300 -0.013 0.000 1.246 15 R HN 0.507 nan 8.270 nan 0.000 0.539 16 G N 1.278 110.082 108.800 0.006 0.000 2.157 16 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.248 16 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.248 16 G C -0.280 174.623 174.900 0.005 0.000 0.979 16 G CA -0.275 44.842 45.100 0.029 0.000 0.650 16 G HN 0.251 nan 8.290 nan 0.000 0.529 17 N N 1.323 119.991 118.700 -0.053 0.000 2.473 17 N HA 0.519 5.251 4.740 -0.012 0.000 0.291 17 N C -2.756 172.608 175.510 -0.243 0.000 1.083 17 N CA -1.363 51.609 53.050 -0.129 0.000 0.951 17 N CB 1.678 40.122 38.487 -0.072 0.000 1.164 17 N HN 0.052 nan 8.380 nan 0.000 0.480 18 P HA 0.173 nan 4.420 nan 0.000 0.272 18 P C -0.124 177.049 177.300 -0.212 0.000 1.223 18 P CA 0.065 62.914 63.100 -0.419 0.000 0.784 18 P CB 0.798 32.128 31.700 -0.616 0.000 0.923 19 T N 0.333 114.796 114.554 -0.152 0.000 2.762 19 T HA 0.415 4.758 4.350 -0.012 0.000 0.301 19 T C -1.306 173.346 174.700 -0.080 0.000 1.299 19 T CA -0.554 61.488 62.100 -0.097 0.000 1.005 19 T CB 0.703 69.528 68.868 -0.071 0.000 1.377 19 T HN -0.028 nan 8.240 nan 0.000 0.504 20 V N 2.270 122.146 119.914 -0.063 0.000 2.539 20 V HA 0.629 4.741 4.120 -0.012 0.000 0.292 20 V C 0.044 176.109 176.094 -0.048 0.000 1.045 20 V CA -0.393 61.872 62.300 -0.059 0.000 0.945 20 V CB 1.428 33.218 31.823 -0.056 0.000 0.993 20 V HN 0.864 nan 8.190 nan 0.000 0.464 21 E N 3.015 123.187 120.200 -0.048 0.000 2.256 21 E HA 0.681 5.023 4.350 -0.012 0.000 0.268 21 E C -1.963 174.616 176.600 -0.036 0.000 0.877 21 E CA -0.486 55.896 56.400 -0.029 0.000 0.757 21 E CB 2.272 31.964 29.700 -0.014 0.000 1.183 21 E HN 0.432 nan 8.360 nan 0.000 0.418 22 V N 3.625 123.531 119.914 -0.014 0.000 2.680 22 V HA 0.405 4.518 4.120 -0.012 0.000 0.309 22 V C -0.720 175.399 176.094 0.041 0.000 1.052 22 V CA -0.757 61.540 62.300 -0.005 0.000 0.908 22 V CB 1.933 33.750 31.823 -0.010 0.000 1.001 22 V HN 0.727 nan 8.190 nan 0.000 0.431 23 E N 2.614 122.854 120.200 0.066 0.000 2.210 23 E HA 0.601 4.944 4.350 -0.012 0.000 0.266 23 E C -1.555 175.112 176.600 0.112 0.000 0.883 23 E CA -0.649 55.809 56.400 0.097 0.000 0.761 23 E CB 2.787 32.548 29.700 0.101 0.000 1.156 23 E HN 0.377 nan 8.360 nan 0.000 0.412 24 V N 3.124 123.128 119.914 0.150 0.000 2.350 24 V HA 0.248 4.360 4.120 -0.012 0.000 0.285 24 V C -0.283 175.951 176.094 0.232 0.000 1.014 24 V CA -0.467 61.930 62.300 0.162 0.000 0.831 24 V CB 1.680 33.590 31.823 0.146 0.000 1.000 24 V HN 0.693 nan 8.190 nan 0.000 0.433 25 T N 4.017 118.658 114.554 0.145 0.000 2.795 25 T HA 0.675 5.017 4.350 -0.012 0.000 0.282 25 T C 0.230 175.008 174.700 0.130 0.000 0.980 25 T CA -0.390 61.782 62.100 0.120 0.000 1.012 25 T CB 1.514 70.407 68.868 0.041 0.000 0.936 25 T HN 0.888 nan 8.240 nan 0.000 0.457 26 T N -1.079 113.579 114.554 0.173 0.000 2.804 26 T HA 0.430 4.773 4.350 -0.012 0.000 0.290 26 T C 1.034 175.780 174.700 0.077 0.000 1.099 26 T CA -0.860 61.311 62.100 0.118 0.000 1.011 26 T CB 1.631 70.578 68.868 0.132 0.000 1.291 26 T HN 0.512 nan 8.240 nan 0.000 0.523 27 E N 0.245 120.455 120.200 0.016 0.000 2.171 27 E HA -0.177 4.165 4.350 -0.012 0.000 0.197 27 E C 1.414 178.019 176.600 0.009 0.000 0.997 27 E CA 1.195 57.574 56.400 -0.034 0.000 0.810 27 E CB -0.065 29.566 29.700 -0.117 0.000 0.738 27 E HN 0.556 nan 8.360 nan 0.000 0.467 28 K N -0.432 120.019 120.400 0.086 0.000 2.444 28 K HA 0.149 4.461 4.320 -0.012 0.000 0.193 28 K C 0.465 177.115 176.600 0.084 0.000 1.024 28 K CA 0.411 56.771 56.287 0.122 0.000 1.077 28 K CB 1.061 33.677 32.500 0.192 0.000 0.833 28 K HN 0.240 nan 8.250 nan 0.000 0.517 29 G N 0.103 108.909 108.800 0.011 0.000 2.346 29 G HA2 -0.069 3.884 3.960 -0.012 0.000 0.294 29 G HA3 -0.069 3.884 3.960 -0.012 0.000 0.294 29 G C -1.600 173.027 174.900 -0.456 0.000 1.294 29 G CA -1.051 43.883 45.100 -0.275 0.000 0.962 29 G HN -0.124 nan 8.290 nan 0.000 0.508 30 V N 0.542 120.094 119.914 -0.603 0.000 2.394 30 V HA 0.677 4.790 4.120 -0.012 0.000 0.282 30 V C -0.706 174.962 176.094 -0.710 0.000 1.031 30 V CA -0.332 61.704 62.300 -0.439 0.000 0.881 30 V CB 0.845 32.543 31.823 -0.208 0.000 0.982 30 V HN 0.545 nan 8.190 nan 0.000 0.451 31 F N 4.624 124.578 119.950 0.007 0.000 2.427 31 F HA 0.685 5.205 4.527 -0.012 0.000 0.348 31 F C 0.384 176.199 175.800 0.026 0.000 1.125 31 F CA -0.714 57.294 58.000 0.014 0.000 0.989 31 F CB 1.422 40.425 39.000 0.005 0.000 1.165 31 F HN 0.498 nan 8.300 nan 0.000 0.442 32 R N 1.216 121.799 120.500 0.138 0.000 2.637 32 R HA 0.892 5.225 4.340 -0.012 0.000 0.291 32 R C -1.417 174.949 176.300 0.109 0.000 0.963 32 R CA -0.586 55.575 56.100 0.102 0.000 0.901 32 R CB 1.956 32.290 30.300 0.056 0.000 1.160 32 R HN 0.529 nan 8.270 nan 0.000 0.457 33 S N 1.174 116.921 115.700 0.078 0.000 2.541 33 S HA 0.758 5.221 4.470 -0.012 0.000 0.280 33 S C -1.323 173.287 174.600 0.017 0.000 1.112 33 S CA -0.769 57.467 58.200 0.060 0.000 0.925 33 S CB 1.985 65.202 63.200 0.029 0.000 1.067 33 S HN 0.844 nan 8.310 nan 0.000 0.479 34 A N 1.924 124.752 122.820 0.013 0.000 2.355 34 A HA 0.825 5.137 4.320 -0.012 0.000 0.324 34 A C -0.632 176.939 177.584 -0.021 0.000 1.117 34 A CA -0.679 51.355 52.037 -0.005 0.000 0.785 34 A CB 0.855 19.859 19.000 0.007 0.000 1.254 34 A HN 0.623 nan 8.150 nan 0.000 0.453 35 V N 3.513 123.408 119.914 -0.033 0.000 2.465 35 V HA 0.335 4.447 4.120 -0.012 0.000 0.279 35 V C -2.032 174.047 176.094 -0.025 0.000 1.045 35 V CA -1.163 61.114 62.300 -0.038 0.000 0.938 35 V CB 1.110 32.906 31.823 -0.044 0.000 0.986 35 V HN 0.824 nan 8.190 nan 0.000 0.467 36 P HA 0.362 nan 4.420 nan 0.000 0.276 36 P C -0.842 176.449 177.300 -0.016 0.000 1.261 36 P CA -0.416 62.680 63.100 -0.007 0.000 0.800 36 P CB 0.777 32.485 31.700 0.014 0.000 1.066 37 S N -1.262 114.427 115.700 -0.019 0.000 2.546 37 S HA 0.581 5.044 4.470 -0.012 0.000 0.272 37 S C 0.581 175.170 174.600 -0.018 0.000 1.140 37 S CA -0.355 57.833 58.200 -0.020 0.000 0.920 37 S CB 0.668 63.851 63.200 -0.029 0.000 1.083 37 S HN 0.507 nan 8.310 nan 0.000 0.476 38 G N 1.779 110.576 108.800 -0.006 0.000 3.020 38 G HA2 0.462 4.415 3.960 -0.012 0.000 0.217 38 G HA3 0.462 4.415 3.960 -0.012 0.000 0.217 38 G C 0.673 175.579 174.900 0.011 0.000 1.144 38 G CA 0.341 45.441 45.100 0.001 0.000 0.760 38 G HN 1.881 nan 8.290 nan 0.000 0.548 39 A N -0.310 122.513 122.820 0.006 0.000 2.251 39 A HA 0.167 4.480 4.320 -0.012 0.000 0.283 39 A C 0.732 178.328 177.584 0.019 0.000 1.415 39 A CA 0.988 53.032 52.037 0.012 0.000 0.742 39 A CB -1.946 17.064 19.000 0.016 0.000 1.151 39 A HN 1.862 nan 8.150 nan 0.000 0.354 44 Y N 1.940 122.254 120.300 0.023 0.000 2.583 44 Y HA 0.278 4.820 4.550 -0.012 0.000 0.293 44 Y C 1.290 177.201 175.900 0.017 0.000 1.157 44 Y CA -0.147 57.967 58.100 0.022 0.000 1.315 44 Y CB -0.182 38.295 38.460 0.028 0.000 1.021 44 Y HN 0.396 nan 8.280 nan 0.000 0.536 45 E N 0.270 120.547 120.200 0.129 0.000 2.392 45 E HA 0.386 4.729 4.350 -0.012 0.000 0.259 45 E C 0.103 176.736 176.600 0.055 0.000 1.108 45 E CA -0.318 56.131 56.400 0.082 0.000 0.916 45 E CB 0.800 30.531 29.700 0.051 0.000 0.989 45 E HN 0.186 nan 8.360 nan 0.000 0.432 46 A N 1.560 124.405 122.820 0.041 0.000 2.445 46 A HA 0.037 4.350 4.320 -0.012 0.000 0.242 46 A C 0.085 177.678 177.584 0.015 0.000 1.075 46 A CA -0.460 51.593 52.037 0.026 0.000 0.777 46 A CB 0.366 19.375 19.000 0.017 0.000 1.013 46 A HN 0.785 nan 8.150 nan 0.000 0.493 47 C N 2.087 121.392 119.300 0.008 0.000 2.633 47 C HA 0.265 4.717 4.460 -0.012 0.000 0.415 47 C C 0.703 175.692 174.990 -0.003 0.000 1.393 47 C CA -0.065 58.954 59.018 0.001 0.000 1.700 47 C CB -1.266 26.474 27.740 -0.000 0.000 2.541 47 C HN 0.837 nan 8.230 nan 0.000 0.603 48 E N 5.153 125.349 120.200 -0.005 0.000 2.055 48 E HA 0.347 4.690 4.350 -0.012 0.000 0.274 48 E C -0.963 175.630 176.600 -0.011 0.000 0.949 48 E CA -0.672 55.722 56.400 -0.010 0.000 0.775 48 E CB 0.796 30.490 29.700 -0.010 0.000 1.097 48 E HN 0.740 nan 8.360 nan 0.000 0.404 49 L N 5.769 126.984 121.223 -0.013 0.000 2.315 49 L HA 0.269 4.601 4.340 -0.012 0.000 0.283 49 L C -0.620 176.243 176.870 -0.013 0.000 1.089 49 L CA 0.160 54.994 54.840 -0.011 0.000 0.833 49 L CB 0.240 42.292 42.059 -0.011 0.000 1.170 49 L HN 0.499 nan 8.230 nan 0.000 0.442 50 R N 3.239 123.734 120.500 -0.007 0.000 2.732 50 R HA 0.292 4.624 4.340 -0.012 0.000 0.278 50 R C 0.235 176.537 176.300 0.004 0.000 0.976 50 R CA -0.757 55.340 56.100 -0.004 0.000 0.963 50 R CB 1.305 31.604 30.300 -0.001 0.000 1.150 50 R HN 0.576 nan 8.270 nan 0.000 0.478 51 D N 0.571 120.979 120.400 0.012 0.000 2.149 51 D HA -0.017 4.616 4.640 -0.012 0.000 0.201 51 D C 1.057 177.369 176.300 0.020 0.000 0.972 51 D CA 1.540 55.552 54.000 0.019 0.000 0.835 51 D CB 0.078 40.897 40.800 0.032 0.000 0.966 51 D HN 0.910 nan 8.370 nan 0.000 0.476 52 G N 1.497 110.311 108.800 0.024 0.000 2.153 52 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.252 52 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.252 52 G C -0.129 174.785 174.900 0.024 0.000 0.994 52 G CA 0.409 45.522 45.100 0.022 0.000 0.698 52 G HN 0.380 nan 8.290 nan 0.000 0.521 53 D N 0.190 120.610 120.400 0.032 0.000 2.411 53 D HA 0.424 5.057 4.640 -0.012 0.000 0.225 53 D C 1.646 177.965 176.300 0.032 0.000 1.156 53 D CA -0.765 53.253 54.000 0.029 0.000 0.874 53 D CB 0.503 41.322 40.800 0.031 0.000 1.034 53 D HN 0.014 nan 8.370 nan 0.000 0.502 54 K N 2.818 123.232 120.400 0.022 0.000 2.360 54 K HA -0.132 4.181 4.320 -0.012 0.000 0.201 54 K C 1.238 177.843 176.600 0.008 0.000 1.046 54 K CA 0.724 57.023 56.287 0.019 0.000 0.940 54 K CB 0.079 32.587 32.500 0.012 0.000 0.748 54 K HN 0.520 nan 8.250 nan 0.000 0.465 55 K N 0.419 120.821 120.400 0.004 0.000 2.288 55 K HA -0.014 4.299 4.320 -0.012 0.000 0.201 55 K C 0.565 177.144 176.600 -0.033 0.000 1.048 55 K CA 0.615 56.894 56.287 -0.013 0.000 0.956 55 K CB 0.194 32.688 32.500 -0.009 0.000 0.746 55 K HN 0.038 nan 8.250 nan 0.000 0.461 56 R N 0.104 120.598 120.500 -0.011 0.000 2.513 56 R HA 0.160 4.492 4.340 -0.012 0.000 0.301 56 R C -0.898 175.440 176.300 0.063 0.000 0.968 56 R CA -0.774 55.304 56.100 -0.036 0.000 0.872 56 R CB 1.023 31.348 30.300 0.042 0.000 1.177 56 R HN 0.031 nan 8.270 nan 0.000 0.444 57 Y N 1.020 121.322 120.300 0.003 0.000 3.515 57 Y HA -0.296 4.247 4.550 -0.012 0.000 0.214 57 Y C 0.394 176.296 175.900 0.003 0.000 1.166 57 Y CA 0.861 58.963 58.100 0.003 0.000 1.435 57 Y CB -1.769 36.693 38.460 0.003 0.000 1.414 57 Y HN 0.564 nan 8.280 nan 0.000 0.608 58 V N -1.751 118.219 119.914 0.094 0.000 5.767 58 V HA -0.318 3.795 4.120 -0.012 0.000 0.311 58 V C 1.546 177.683 176.094 0.070 0.000 0.532 58 V CA 1.832 64.171 62.300 0.066 0.000 0.659 58 V CB -1.662 30.198 31.823 0.062 0.000 0.353 58 V HN 1.698 nan 8.190 nan 0.000 1.082 59 G N 0.004 108.848 108.800 0.074 0.000 2.175 59 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.265 59 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.265 59 G C 0.521 175.459 174.900 0.063 0.000 0.979 59 G CA 0.766 45.902 45.100 0.060 0.000 0.663 59 G HN 0.695 nan 8.290 nan 0.000 0.533 60 K N 0.577 121.032 120.400 0.093 0.000 2.417 60 K HA 0.307 4.619 4.320 -0.012 0.000 0.196 60 K C 1.735 178.346 176.600 0.018 0.000 1.023 60 K CA 0.155 56.471 56.287 0.049 0.000 1.122 60 K CB 0.366 32.888 32.500 0.037 0.000 0.850 60 K HN 0.418 nan 8.250 nan 0.000 0.521 61 G N 0.042 108.894 108.800 0.086 0.000 2.559 61 G HA2 -0.083 3.870 3.960 -0.012 0.000 0.235 61 G HA3 -0.083 3.870 3.960 -0.012 0.000 0.235 61 G C 0.182 175.082 174.900 -0.001 0.000 1.266 61 G CA -0.398 44.741 45.100 0.065 0.000 0.847 61 G HN 0.325 nan 8.290 nan 0.000 0.583 62 C N 2.560 121.843 119.300 -0.029 0.000 2.742 62 C HA 0.262 4.715 4.460 -0.012 0.000 0.283 62 C C 2.301 177.278 174.990 -0.022 0.000 1.451 62 C CA -0.423 58.574 59.018 -0.035 0.000 1.785 62 C CB -1.615 26.087 27.740 -0.064 0.000 2.664 62 C HN 0.706 nan 8.230 nan 0.000 0.544 63 L N 0.458 121.681 121.223 0.001 0.000 2.083 63 L HA -0.188 4.144 4.340 -0.012 0.000 0.209 63 L C 2.785 179.652 176.870 -0.005 0.000 1.083 63 L CA 1.488 56.330 54.840 0.004 0.000 0.752 63 L CB -0.445 41.628 42.059 0.023 0.000 0.899 63 L HN 0.362 nan 8.230 nan 0.000 0.433 64 Q N 0.414 120.212 119.800 -0.003 0.000 2.079 64 Q HA -0.134 4.199 4.340 -0.012 0.000 0.200 64 Q C 2.184 178.176 176.000 -0.014 0.000 0.974 64 Q CA 2.007 57.807 55.803 -0.005 0.000 0.840 64 Q CB -0.212 28.525 28.738 -0.002 0.000 0.898 64 Q HN 0.420 nan 8.270 nan 0.000 0.430 65 A N -0.737 122.071 122.820 -0.020 0.000 1.930 65 A HA -0.077 4.236 4.320 -0.012 0.000 0.217 65 A C 2.263 179.824 177.584 -0.038 0.000 1.175 65 A CA 1.452 53.473 52.037 -0.027 0.000 0.627 65 A CB -0.692 18.289 19.000 -0.031 0.000 0.815 65 A HN 0.257 nan 8.150 nan 0.000 0.443 66 V N 0.218 120.105 119.914 -0.045 0.000 2.307 66 V HA -0.254 3.858 4.120 -0.012 0.000 0.245 66 V C 2.534 178.592 176.094 -0.060 0.000 1.045 66 V CA 2.352 64.611 62.300 -0.068 0.000 1.024 66 V CB -0.599 31.178 31.823 -0.076 0.000 0.651 66 V HN 0.695 nan 8.190 nan 0.000 0.449 67 K N 0.197 120.576 120.400 -0.035 0.000 2.103 67 K HA -0.229 4.084 4.320 -0.012 0.000 0.207 67 K C 1.966 178.555 176.600 -0.017 0.000 1.048 67 K CA 1.835 58.110 56.287 -0.020 0.000 0.930 67 K CB -0.168 32.328 32.500 -0.008 0.000 0.716 67 K HN 0.428 nan 8.250 nan 0.000 0.444 68 N N 0.344 119.032 118.700 -0.019 0.000 2.223 68 N HA -0.129 4.604 4.740 -0.012 0.000 0.185 68 N C 1.729 177.229 175.510 -0.017 0.000 1.016 68 N CA 1.030 54.071 53.050 -0.015 0.000 0.863 68 N CB -0.219 38.259 38.487 -0.014 0.000 0.983 68 N HN 0.020 nan 8.380 nan 0.000 0.429 69 V N 1.600 121.497 119.914 -0.029 0.000 2.270 69 V HA -0.186 3.927 4.120 -0.012 0.000 0.245 69 V C 1.662 177.743 176.094 -0.022 0.000 1.043 69 V CA 1.566 63.847 62.300 -0.032 0.000 1.014 69 V CB -0.625 31.165 31.823 -0.056 0.000 0.645 69 V HN 0.363 nan 8.190 nan 0.000 0.447 70 N N -0.532 118.150 118.700 -0.030 0.000 2.244 70 N HA -0.150 4.582 4.740 -0.012 0.000 0.183 70 N C 1.682 177.202 175.510 0.017 0.000 1.016 70 N CA 1.248 54.298 53.050 0.001 0.000 0.866 70 N CB 0.029 38.517 38.487 0.002 0.000 0.980 70 N HN 0.591 nan 8.380 nan 0.000 0.430 71 E N -0.582 119.622 120.200 0.007 0.000 2.413 71 E HA 0.071 4.413 4.350 -0.012 0.000 0.203 71 E C 1.197 177.802 176.600 0.008 0.000 0.957 71 E CA 0.154 56.561 56.400 0.011 0.000 0.950 71 E CB 0.780 30.485 29.700 0.009 0.000 0.957 71 E HN 0.096 nan 8.360 nan 0.000 0.497 72 V N 0.472 120.388 119.914 0.003 0.000 2.870 72 V HA -0.001 4.112 4.120 -0.012 0.000 0.232 72 V C 2.001 178.097 176.094 0.003 0.000 1.161 72 V CA 0.347 62.648 62.300 0.003 0.000 1.204 72 V CB -0.095 31.728 31.823 -0.000 0.000 1.003 72 V HN 0.111 nan 8.190 nan 0.000 0.499 73 I N 1.377 121.947 120.570 0.000 0.000 2.163 73 I HA -0.101 4.062 4.170 -0.012 0.000 0.240 73 I C 2.702 178.822 176.117 0.007 0.000 1.081 73 I CA 1.890 63.191 61.300 0.001 0.000 1.353 73 I CB -1.067 36.931 38.000 -0.004 0.000 1.054 73 I HN 0.430 nan 8.210 nan 0.000 0.407 74 G N 2.397 111.203 108.800 0.009 0.000 2.529 74 G HA2 -0.231 3.721 3.960 -0.012 0.000 0.219 74 G HA3 -0.231 3.721 3.960 -0.012 0.000 0.219 74 G C -0.375 174.537 174.900 0.021 0.000 1.177 74 G CA 1.151 46.263 45.100 0.020 0.000 0.773 74 G HN 0.325 nan 8.290 nan 0.000 0.573 75 P HA -0.005 nan 4.420 nan 0.000 0.220 75 P C 1.693 179.001 177.300 0.013 0.000 1.148 75 P CA 1.758 64.868 63.100 0.017 0.000 0.803 75 P CB -0.076 31.633 31.700 0.015 0.000 0.782 76 A N -1.013 121.814 122.820 0.011 0.000 2.123 76 A HA 0.012 4.324 4.320 -0.012 0.000 0.214 76 A C 1.976 179.566 177.584 0.009 0.000 1.152 76 A CA 0.764 52.806 52.037 0.009 0.000 0.728 76 A CB -0.959 18.045 19.000 0.006 0.000 0.814 76 A HN 0.073 nan 8.150 nan 0.000 0.464 77 L N 0.052 121.282 121.223 0.011 0.000 2.416 77 L HA 0.190 4.523 4.340 -0.012 0.000 0.216 77 L C 0.451 177.330 176.870 0.014 0.000 1.098 77 L CA 0.248 55.096 54.840 0.012 0.000 0.840 77 L CB -0.310 41.757 42.059 0.013 0.000 0.981 77 L HN 0.215 nan 8.230 nan 0.000 0.462 78 I N 0.903 121.483 120.570 0.017 0.000 2.741 78 I HA 0.169 4.332 4.170 -0.012 0.000 0.288 78 I C 1.604 177.730 176.117 0.015 0.000 1.192 78 I CA 1.039 62.349 61.300 0.017 0.000 1.426 78 I CB -0.721 37.290 38.000 0.018 0.000 1.367 78 I HN 0.485 nan 8.210 nan 0.000 0.563 79 G N 5.849 114.657 108.800 0.015 0.000 2.217 79 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.246 79 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.246 79 G C 0.574 175.481 174.900 0.013 0.000 0.990 79 G CA -0.429 44.679 45.100 0.015 0.000 0.627 79 G HN 0.477 nan 8.290 nan 0.000 0.522 80 R N 0.931 121.437 120.500 0.010 0.000 2.531 80 R HA 0.423 4.756 4.340 -0.012 0.000 0.273 80 R C -0.430 175.872 176.300 0.003 0.000 1.070 80 R CA -0.830 55.275 56.100 0.007 0.000 1.112 80 R CB 0.425 30.729 30.300 0.006 0.000 1.049 80 R HN 0.271 nan 8.270 nan 0.000 0.508 81 D N 2.324 122.726 120.400 0.003 0.000 2.352 81 D HA -0.038 4.595 4.640 -0.012 0.000 0.245 81 D C 1.019 177.313 176.300 -0.009 0.000 1.224 81 D CA -0.077 53.922 54.000 -0.001 0.000 0.879 81 D CB 0.783 41.586 40.800 0.005 0.000 1.057 81 D HN 0.431 nan 8.370 nan 0.000 0.491 82 E N 4.518 124.699 120.200 -0.031 0.000 2.472 82 E HA -0.155 4.188 4.350 -0.012 0.000 0.200 82 E C 1.250 177.826 176.600 -0.040 0.000 1.046 82 E CA 0.109 56.479 56.400 -0.050 0.000 0.871 82 E CB -0.006 29.629 29.700 -0.108 0.000 0.806 82 E HN 0.420 nan 8.360 nan 0.000 0.533 83 L N 0.587 121.801 121.223 -0.016 0.000 2.201 83 L HA -0.008 4.324 4.340 -0.012 0.000 0.212 83 L C 0.845 177.773 176.870 0.098 0.000 1.105 83 L CA 1.191 56.059 54.840 0.046 0.000 0.775 83 L CB -0.755 41.329 42.059 0.041 0.000 0.913 83 L HN -0.002 nan 8.230 nan 0.000 0.440 84 K N 0.208 120.640 120.400 0.052 0.000 2.307 84 K HA 0.025 4.338 4.320 -0.012 0.000 0.240 84 K C 1.167 177.795 176.600 0.047 0.000 1.214 84 K CA -0.157 56.157 56.287 0.044 0.000 1.149 84 K CB 0.352 32.866 32.500 0.023 0.000 1.668 84 K HN -0.030 nan 8.250 nan 0.000 0.314 85 Q N 1.678 121.525 119.800 0.077 0.000 1.998 85 Q HA -0.285 4.048 4.340 -0.012 0.000 0.209 85 Q C 1.725 177.745 176.000 0.033 0.000 1.002 85 Q CA 2.102 57.947 55.803 0.070 0.000 0.858 85 Q CB -0.029 28.766 28.738 0.095 0.000 0.932 85 Q HN 0.635 nan 8.270 nan 0.000 0.416 86 E N -0.453 119.757 120.200 0.017 0.000 2.130 86 E HA -0.281 4.061 4.350 -0.012 0.000 0.196 86 E C 1.908 178.510 176.600 0.004 0.000 0.998 86 E CA 1.446 57.848 56.400 0.004 0.000 0.806 86 E CB -0.163 29.533 29.700 -0.007 0.000 0.738 86 E HN 0.553 nan 8.360 nan 0.000 0.459 87 E N -0.417 119.788 120.200 0.007 0.000 2.072 87 E HA -0.186 4.156 4.350 -0.012 0.000 0.191 87 E C 2.012 178.616 176.600 0.006 0.000 0.985 87 E CA 0.790 57.193 56.400 0.005 0.000 0.801 87 E CB 0.076 29.780 29.700 0.007 0.000 0.750 87 E HN 0.197 nan 8.360 nan 0.000 0.452 88 L N 1.450 122.679 121.223 0.010 0.000 2.109 88 L HA -0.126 4.206 4.340 -0.012 0.000 0.207 88 L C 1.875 178.748 176.870 0.005 0.000 1.086 88 L CA 1.567 56.412 54.840 0.008 0.000 0.760 88 L CB -0.566 41.499 42.059 0.010 0.000 0.910 88 L HN 0.136 nan 8.230 nan 0.000 0.437 89 D N -1.230 119.174 120.400 0.007 0.000 2.144 89 D HA -0.134 4.499 4.640 -0.012 0.000 0.200 89 D C 2.046 178.346 176.300 -0.001 0.000 0.978 89 D CA 1.486 55.488 54.000 0.002 0.000 0.833 89 D CB 0.053 40.855 40.800 0.004 0.000 0.961 89 D HN 0.256 nan 8.370 nan 0.000 0.470 90 T N 1.334 115.887 114.554 -0.001 0.000 2.788 90 T HA -0.134 4.209 4.350 -0.012 0.000 0.268 90 T C 1.900 176.599 174.700 -0.002 0.000 1.044 90 T CA 0.488 62.586 62.100 -0.003 0.000 1.139 90 T CB -0.254 68.612 68.868 -0.003 0.000 0.867 90 T HN 0.050 nan 8.240 nan 0.000 0.454 91 L N 1.034 122.257 121.223 -0.000 0.000 2.012 91 L HA -0.005 4.328 4.340 -0.012 0.000 0.210 91 L C 2.226 179.095 176.870 -0.001 0.000 1.073 91 L CA 1.842 56.682 54.840 -0.000 0.000 0.748 91 L CB -0.663 41.397 42.059 0.002 0.000 0.891 91 L HN 0.259 nan 8.230 nan 0.000 0.431 92 M N -1.384 118.215 119.600 -0.002 0.000 2.175 92 M HA -0.188 4.285 4.480 -0.012 0.000 0.264 92 M C 2.199 178.497 176.300 -0.004 0.000 1.063 92 M CA 1.555 56.853 55.300 -0.003 0.000 1.119 92 M CB -0.409 32.188 32.600 -0.006 0.000 1.377 92 M HN 0.312 nan 8.290 nan 0.000 0.415 93 L N -0.490 120.731 121.223 -0.004 0.000 2.046 93 L HA -0.192 4.140 4.340 -0.012 0.000 0.208 93 L C 2.704 179.573 176.870 -0.003 0.000 1.077 93 L CA 0.989 55.827 54.840 -0.004 0.000 0.747 93 L CB -0.727 41.330 42.059 -0.004 0.000 0.896 93 L HN 0.266 nan 8.230 nan 0.000 0.432 94 R N 0.190 120.688 120.500 -0.002 0.000 2.115 94 R HA -0.031 4.302 4.340 -0.012 0.000 0.230 94 R C 2.195 178.494 176.300 -0.001 0.000 1.111 94 R CA 0.964 57.063 56.100 -0.002 0.000 0.976 94 R CB -0.811 29.488 30.300 -0.002 0.000 0.870 94 R HN 0.383 nan 8.270 nan 0.000 0.445 95 L N 0.897 122.119 121.223 -0.001 0.000 2.083 95 L HA -0.179 4.154 4.340 -0.012 0.000 0.209 95 L C 2.357 179.226 176.870 -0.001 0.000 1.083 95 L CA 1.529 56.368 54.840 -0.001 0.000 0.752 95 L CB -0.374 41.684 42.059 -0.001 0.000 0.899 95 L HN 0.243 nan 8.230 nan 0.000 0.433 96 D N -0.411 119.988 120.400 -0.002 0.000 2.137 96 D HA -0.134 4.499 4.640 -0.012 0.000 0.202 96 D C 1.639 177.939 176.300 -0.001 0.000 0.970 96 D CA 1.326 55.325 54.000 -0.002 0.000 0.837 96 D CB 0.320 41.119 40.800 -0.003 0.000 0.981 96 D HN 0.357 nan 8.370 nan 0.000 0.475 97 G N 0.652 109.452 108.800 -0.000 0.000 2.189 97 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.267 97 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.267 97 G C 0.568 175.469 174.900 0.001 0.000 0.975 97 G CA 1.289 46.389 45.100 0.000 0.000 0.644 97 G HN 0.706 nan 8.290 nan 0.000 0.537 98 T N -2.582 111.973 114.554 0.002 0.000 2.885 98 T HA 0.736 5.079 4.350 -0.012 0.000 0.285 98 T C -0.729 173.974 174.700 0.006 0.000 1.019 98 T CA -0.999 61.104 62.100 0.004 0.000 1.010 98 T CB 3.009 71.880 68.868 0.005 0.000 1.022 98 T HN -0.037 nan 8.240 nan 0.000 0.466 99 P HA -0.098 nan 4.420 nan 0.000 0.219 99 P C 0.686 177.997 177.300 0.018 0.000 1.146 99 P CA 1.116 64.224 63.100 0.013 0.000 0.808 99 P CB 0.055 31.766 31.700 0.018 0.000 0.779 100 N N -0.558 118.153 118.700 0.018 0.000 2.238 100 N HA 0.019 4.752 4.740 -0.012 0.000 0.222 100 N C 0.033 175.550 175.510 0.012 0.000 1.133 100 N CA -0.308 52.754 53.050 0.020 0.000 0.854 100 N CB -0.330 38.171 38.487 0.024 0.000 1.041 100 N HN 0.009 nan 8.380 nan 0.000 0.510 101 K N -0.535 119.869 120.400 0.007 0.000 3.071 101 K HA -0.146 4.166 4.320 -0.012 0.000 0.265 101 K C 0.857 177.457 176.600 0.000 0.000 1.060 101 K CA 0.581 56.869 56.287 0.002 0.000 0.767 101 K CB -1.780 30.720 32.500 -0.001 0.000 1.241 101 K HN 0.491 nan 8.250 nan 0.000 0.486 102 G N 0.549 109.351 108.800 0.002 0.000 2.712 102 G HA2 -0.169 3.783 3.960 -0.012 0.000 0.212 102 G HA3 -0.169 3.783 3.960 -0.012 0.000 0.212 102 G C 1.215 176.114 174.900 -0.001 0.000 1.142 102 G CA 0.706 45.806 45.100 0.000 0.000 0.789 102 G HN 0.348 nan 8.290 nan 0.000 0.535 103 K N -0.160 120.239 120.400 -0.001 0.000 2.044 103 K HA 0.233 4.545 4.320 -0.012 0.000 0.204 103 K C 2.146 178.743 176.600 -0.004 0.000 1.045 103 K CA 0.369 56.655 56.287 -0.002 0.000 0.951 103 K CB -0.153 32.346 32.500 -0.001 0.000 0.738 103 K HN 0.257 nan 8.250 nan 0.000 0.443 104 L N -0.149 121.071 121.223 -0.005 0.000 2.249 104 L HA 0.217 4.550 4.340 -0.012 0.000 0.207 104 L C 0.472 177.336 176.870 -0.010 0.000 1.090 104 L CA 0.292 55.128 54.840 -0.007 0.000 0.802 104 L CB 0.202 42.257 42.059 -0.008 0.000 0.947 104 L HN 0.518 nan 8.230 nan 0.000 0.453 105 G N -0.783 108.011 108.800 -0.009 0.000 3.055 105 G HA2 -0.038 3.915 3.960 -0.012 0.000 0.686 105 G HA3 -0.038 3.915 3.960 -0.012 0.000 0.686 105 G C 0.448 175.339 174.900 -0.014 0.000 1.087 105 G CA -0.352 44.741 45.100 -0.011 0.000 0.779 105 G HN 0.155 nan 8.290 nan 0.000 0.599 106 A N 1.832 124.645 122.820 -0.012 0.000 1.972 106 A HA -0.043 4.270 4.320 -0.012 0.000 0.219 106 A C 2.103 179.674 177.584 -0.023 0.000 1.169 106 A CA 2.047 54.075 52.037 -0.014 0.000 0.635 106 A CB -0.542 18.453 19.000 -0.008 0.000 0.810 106 A HN 1.603 nan 8.150 nan 0.000 0.446 107 N N -0.814 117.871 118.700 -0.024 0.000 2.521 107 N HA 0.246 4.979 4.740 -0.012 0.000 0.188 107 N C 1.282 176.771 175.510 -0.036 0.000 1.146 107 N CA 0.711 53.742 53.050 -0.032 0.000 0.893 107 N CB 0.046 38.514 38.487 -0.032 0.000 0.975 107 N HN 0.362 nan 8.380 nan 0.000 0.451 108 A N 0.996 123.797 122.820 -0.031 0.000 1.920 108 A HA 0.250 4.562 4.320 -0.012 0.000 0.209 108 A C 2.036 179.601 177.584 -0.032 0.000 1.229 108 A CA 0.020 52.037 52.037 -0.033 0.000 0.671 108 A CB -0.242 18.742 19.000 -0.027 0.000 0.886 108 A HN 0.204 nan 8.150 nan 0.000 0.461 109 I N -0.292 120.261 120.570 -0.028 0.000 2.315 109 I HA -0.175 3.988 4.170 -0.012 0.000 0.248 109 I C 2.362 178.456 176.117 -0.038 0.000 1.117 109 I CA 0.826 62.110 61.300 -0.027 0.000 1.404 109 I CB -0.115 37.873 38.000 -0.020 0.000 1.071 109 I HN 0.351 nan 8.210 nan 0.000 0.419 110 L N 1.206 122.401 121.223 -0.047 0.000 2.046 110 L HA -0.094 4.239 4.340 -0.012 0.000 0.208 110 L C 2.359 179.174 176.870 -0.092 0.000 1.077 110 L CA 2.221 57.018 54.840 -0.072 0.000 0.747 110 L CB -1.360 40.655 42.059 -0.073 0.000 0.896 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 G N -1.251 107.506 108.800 -0.072 0.000 2.440 111 G HA2 -0.293 3.659 3.960 -0.012 0.000 0.218 111 G HA3 -0.293 3.659 3.960 -0.012 0.000 0.218 111 G C 1.600 176.471 174.900 -0.049 0.000 1.154 111 G CA 1.121 46.182 45.100 -0.065 0.000 0.767 111 G HN 0.550 nan 8.290 nan 0.000 0.552 112 C N 0.093 119.371 119.300 -0.036 0.000 2.432 112 C HA -0.000 4.452 4.460 -0.012 0.000 0.277 112 C C 3.323 178.300 174.990 -0.022 0.000 1.249 112 C CA 1.198 60.205 59.018 -0.018 0.000 1.725 112 C CB -0.907 26.824 27.740 -0.014 0.000 2.028 112 C HN 0.486 nan 8.230 nan 0.000 0.477 113 S N 0.324 116.001 115.700 -0.037 0.000 2.359 113 S HA -0.211 4.251 4.470 -0.012 0.000 0.224 113 S C 1.869 176.445 174.600 -0.041 0.000 1.035 113 S CA 1.926 60.106 58.200 -0.033 0.000 1.018 113 S CB -0.313 62.859 63.200 -0.046 0.000 0.876 113 S HN 0.560 nan 8.310 nan 0.000 0.448 114 M N 0.917 120.443 119.600 -0.124 0.000 2.059 114 M HA -0.065 4.407 4.480 -0.012 0.000 0.259 114 M C 2.545 178.865 176.300 0.033 0.000 1.072 114 M CA 1.751 56.934 55.300 -0.196 0.000 1.117 114 M CB -0.620 31.719 32.600 -0.435 0.000 1.320 114 M HN 0.473 nan 8.290 nan 0.000 0.408 115 A N 0.314 123.151 122.820 0.028 0.000 1.978 115 A HA -0.140 4.173 4.320 -0.012 0.000 0.220 115 A C 2.093 179.695 177.584 0.030 0.000 1.170 115 A CA 1.487 53.575 52.037 0.085 0.000 0.636 115 A CB -0.998 18.055 19.000 0.089 0.000 0.810 115 A HN 0.477 nan 8.150 nan 0.000 0.448 116 I N 0.548 121.120 120.570 0.003 0.000 2.179 116 I HA -0.275 3.888 4.170 -0.012 0.000 0.242 116 I C 2.937 179.003 176.117 -0.085 0.000 1.088 116 I CA 1.681 62.957 61.300 -0.040 0.000 1.357 116 I CB -0.276 37.718 38.000 -0.010 0.000 1.051 116 I HN 0.531 nan 8.210 nan 0.000 0.409 117 S N 0.682 116.391 115.700 0.014 0.000 2.399 117 S HA -0.205 4.258 4.470 -0.012 0.000 0.231 117 S C 1.941 176.454 174.600 -0.144 0.000 1.022 117 S CA 1.012 59.242 58.200 0.051 0.000 0.983 117 S CB -0.363 63.006 63.200 0.281 0.000 0.803 117 S HN 0.396 nan 8.310 nan 0.000 0.480 118 K N 1.404 121.751 120.400 -0.088 0.000 2.062 118 K HA 0.175 4.488 4.320 -0.012 0.000 0.205 118 K C 2.578 178.754 176.600 -0.706 0.000 1.051 118 K CA 1.071 57.249 56.287 -0.182 0.000 0.941 118 K CB -0.487 32.072 32.500 0.098 0.000 0.719 118 K HN 0.485 nan 8.250 nan 0.000 0.440 119 A N 1.393 123.659 122.820 -0.923 0.000 1.930 119 A HA -0.074 4.238 4.320 -0.012 0.000 0.217 119 A C 2.325 179.414 177.584 -0.826 0.000 1.175 119 A CA 1.728 52.899 52.037 -1.444 0.000 0.627 119 A CB -0.583 17.976 19.000 -0.736 0.000 0.815 119 A HN 0.321 nan 8.150 nan 0.000 0.443 120 A N -0.099 122.349 122.820 -0.621 0.000 1.898 120 A HA 0.210 4.522 4.320 -0.012 0.000 0.216 120 A C 2.488 179.570 177.584 -0.838 0.000 1.181 120 A CA 1.889 53.553 52.037 -0.621 0.000 0.620 120 A CB -0.961 17.685 19.000 -0.590 0.000 0.819 120 A HN 0.996 nan 8.150 nan 0.000 0.442 121 A N 0.003 122.228 122.820 -0.993 0.000 1.902 121 A HA 0.131 4.444 4.320 -0.012 0.000 0.217 121 A C 2.507 179.865 177.584 -0.378 0.000 1.181 121 A CA 2.166 53.770 52.037 -0.721 0.000 0.623 121 A CB -1.032 17.706 19.000 -0.438 0.000 0.818 121 A HN 1.049 nan 8.150 nan 0.000 0.443 122 A N -0.170 122.428 122.820 -0.369 0.000 1.902 122 A HA 0.161 4.473 4.320 -0.012 0.000 0.217 122 A C 2.499 180.000 177.584 -0.139 0.000 1.181 122 A CA 2.071 54.009 52.037 -0.165 0.000 0.623 122 A CB -1.024 17.955 19.000 -0.035 0.000 0.818 122 A HN 1.108 nan 8.150 nan 0.000 0.443 123 A N -0.559 122.129 122.820 -0.219 0.000 1.972 123 A HA -0.175 4.138 4.320 -0.012 0.000 0.219 123 A C 2.126 179.652 177.584 -0.097 0.000 1.169 123 A CA 1.981 53.938 52.037 -0.134 0.000 0.635 123 A CB -0.378 18.528 19.000 -0.157 0.000 0.810 123 A HN 0.533 nan 8.150 nan 0.000 0.446 124 K N -1.815 118.506 120.400 -0.132 0.000 2.228 124 K HA 0.123 4.436 4.320 -0.012 0.000 0.202 124 K C 0.934 177.510 176.600 -0.040 0.000 1.051 124 K CA 0.801 57.053 56.287 -0.058 0.000 0.960 124 K CB -0.117 32.374 32.500 -0.014 0.000 0.743 124 K HN 0.736 nan 8.250 nan 0.000 0.458 125 G N 0.840 109.604 108.800 -0.059 0.000 2.140 125 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.211 125 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.211 125 G C -0.389 174.486 174.900 -0.041 0.000 1.013 125 G CA 0.138 45.217 45.100 -0.035 0.000 0.705 125 G HN 0.379 nan 8.290 nan 0.000 0.508 126 V N -3.228 116.646 119.914 -0.067 0.000 3.007 126 V HA 0.964 5.077 4.120 -0.012 0.000 0.311 126 V C -2.167 173.836 176.094 -0.151 0.000 1.120 126 V CA -2.226 60.017 62.300 -0.096 0.000 0.980 126 V CB 2.275 34.051 31.823 -0.078 0.000 1.033 126 V HN 0.162 nan 8.190 nan 0.000 0.429 127 P HA 0.093 nan 4.420 nan 0.000 0.270 127 P C 0.803 177.896 177.300 -0.346 0.000 1.223 127 P CA -0.207 62.712 63.100 -0.301 0.000 0.785 127 P CB 1.074 32.512 31.700 -0.437 0.000 0.923 128 L N 3.139 124.247 121.223 -0.192 0.000 1.997 128 L HA -0.257 4.075 4.340 -0.012 0.000 0.216 128 L C 2.673 179.475 176.870 -0.114 0.000 1.074 128 L CA 2.092 56.861 54.840 -0.117 0.000 0.763 128 L CB -2.072 39.924 42.059 -0.105 0.000 0.890 128 L HN 0.508 nan 8.230 nan 0.000 0.434 129 Y N -1.217 119.045 120.300 -0.064 0.000 2.315 129 Y HA -0.176 4.367 4.550 -0.012 0.000 0.288 129 Y C 2.616 178.500 175.900 -0.027 0.000 1.154 129 Y CA 1.524 59.583 58.100 -0.067 0.000 1.229 129 Y CB -0.984 37.430 38.460 -0.078 0.000 0.980 129 Y HN 0.137 nan 8.280 nan 0.000 0.540 130 R N -0.624 119.570 120.500 -0.510 0.000 2.075 130 R HA -0.086 4.247 4.340 -0.012 0.000 0.226 130 R C 2.195 178.437 176.300 -0.096 0.000 1.114 130 R CA 1.248 57.195 56.100 -0.256 0.000 0.972 130 R CB -0.848 29.237 30.300 -0.358 0.000 0.869 130 R HN 0.529 nan 8.270 nan 0.000 0.437 131 Y N 0.496 120.679 120.300 -0.194 0.000 2.224 131 Y HA -0.168 4.375 4.550 -0.012 0.000 0.289 131 Y C 1.559 177.413 175.900 -0.076 0.000 1.146 131 Y CA 1.624 59.652 58.100 -0.121 0.000 1.182 131 Y CB 0.020 38.405 38.460 -0.125 0.000 0.983 131 Y HN 0.036 nan 8.280 nan 0.000 0.524 132 L N -0.525 120.664 121.223 -0.056 0.000 2.156 132 L HA -0.146 4.186 4.340 -0.012 0.000 0.208 132 L C 2.752 179.557 176.870 -0.109 0.000 1.095 132 L CA 0.864 55.648 54.840 -0.093 0.000 0.770 132 L CB -0.809 41.251 42.059 0.001 0.000 0.914 132 L HN 0.339 nan 8.230 nan 0.000 0.439 133 A N 0.291 123.070 122.820 -0.068 0.000 1.898 133 A HA -0.209 4.104 4.320 -0.012 0.000 0.216 133 A C 2.548 180.079 177.584 -0.089 0.000 1.181 133 A CA 1.902 53.911 52.037 -0.047 0.000 0.620 133 A CB -0.670 18.331 19.000 0.003 0.000 0.819 133 A HN 0.498 nan 8.150 nan 0.000 0.442 134 S N -0.450 115.171 115.700 -0.132 0.000 2.382 134 S HA -0.128 4.335 4.470 -0.012 0.000 0.228 134 S C 1.819 176.309 174.600 -0.184 0.000 1.027 134 S CA 1.445 59.558 58.200 -0.145 0.000 0.991 134 S CB -0.587 62.518 63.200 -0.158 0.000 0.823 134 S HN 0.283 nan 8.310 nan 0.000 0.469 135 L N 1.753 122.811 121.223 -0.276 0.000 2.083 135 L HA 0.202 4.535 4.340 -0.012 0.000 0.209 135 L C 2.564 179.351 176.870 -0.138 0.000 1.083 135 L CA 1.668 56.354 54.840 -0.258 0.000 0.752 135 L CB -0.903 40.956 42.059 -0.334 0.000 0.899 135 L HN 0.481 nan 8.230 nan 0.000 0.433 136 A N -1.713 121.044 122.820 -0.106 0.000 2.275 136 A HA 0.414 4.726 4.320 -0.012 0.000 0.212 136 A C 1.667 179.216 177.584 -0.058 0.000 1.201 136 A CA 0.522 52.519 52.037 -0.065 0.000 0.843 136 A CB -0.684 18.290 19.000 -0.044 0.000 0.873 136 A HN 0.595 nan 8.150 nan 0.000 0.492 137 G N -0.302 108.457 108.800 -0.068 0.000 2.187 137 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.261 137 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.261 137 G C 0.410 175.286 174.900 -0.040 0.000 1.000 137 G CA 0.633 45.700 45.100 -0.054 0.000 0.718 137 G HN 0.613 nan 8.290 nan 0.000 0.519 138 T N 0.242 114.774 114.554 -0.037 0.000 2.908 138 T HA 0.217 4.560 4.350 -0.012 0.000 0.301 138 T C 1.724 176.413 174.700 -0.019 0.000 1.019 138 T CA 0.808 62.894 62.100 -0.024 0.000 1.152 138 T CB 1.065 69.924 68.868 -0.015 0.000 0.966 138 T HN 0.447 nan 8.240 nan 0.000 0.540 139 K N 1.788 122.178 120.400 -0.018 0.000 2.137 139 K HA 0.066 4.379 4.320 -0.012 0.000 0.202 139 K C 0.918 177.512 176.600 -0.010 0.000 1.052 139 K CA 0.730 57.007 56.287 -0.016 0.000 0.961 139 K CB 0.384 32.872 32.500 -0.019 0.000 0.741 139 K HN 0.620 nan 8.250 nan 0.000 0.452 140 E N 1.203 121.398 120.200 -0.009 0.000 2.265 140 E HA 0.214 4.557 4.350 -0.012 0.000 0.262 140 E C -1.078 175.522 176.600 0.000 0.000 0.889 140 E CA -0.350 56.047 56.400 -0.004 0.000 0.789 140 E CB 1.030 30.721 29.700 -0.014 0.000 1.221 140 E HN -0.001 nan 8.360 nan 0.000 0.414 141 L N 4.203 125.435 121.223 0.015 0.000 2.464 141 L HA 0.473 4.806 4.340 -0.012 0.000 0.264 141 L C 0.397 177.266 176.870 -0.003 0.000 1.199 141 L CA 0.040 54.890 54.840 0.016 0.000 0.818 141 L CB 0.403 42.491 42.059 0.048 0.000 1.102 141 L HN 0.616 nan 8.230 nan 0.000 0.473 142 R N 1.470 121.956 120.500 -0.023 0.000 2.644 142 R HA 0.402 4.735 4.340 -0.012 0.000 0.257 142 R C -1.977 174.303 176.300 -0.034 0.000 1.082 142 R CA -1.048 55.039 56.100 -0.021 0.000 0.927 142 R CB 0.754 31.034 30.300 -0.032 0.000 1.258 142 R HN 0.255 nan 8.270 nan 0.000 0.459 143 L N 3.138 124.377 121.223 0.026 0.000 2.367 143 L HA 0.425 4.758 4.340 -0.012 0.000 0.275 143 L C -1.772 175.154 176.870 0.093 0.000 1.129 143 L CA -1.530 53.353 54.840 0.072 0.000 0.839 143 L CB 0.796 43.017 42.059 0.270 0.000 1.133 143 L HN 0.598 nan 8.230 nan 0.000 0.453 144 P HA 0.141 nan 4.420 nan 0.000 0.276 144 P C -0.598 176.830 177.300 0.213 0.000 1.244 144 P CA -0.466 62.658 63.100 0.041 0.000 0.801 144 P CB 1.436 33.142 31.700 0.010 0.000 1.006 145 V N 3.953 123.882 119.914 0.026 0.000 2.455 145 V HA 0.188 4.301 4.120 -0.012 0.000 0.273 145 V C -1.668 174.476 176.094 0.083 0.000 1.045 145 V CA -1.445 60.934 62.300 0.133 0.000 0.976 145 V CB 0.528 32.440 31.823 0.148 0.000 0.993 145 V HN 0.589 nan 8.190 nan 0.000 0.475 146 P HA 0.241 nan 4.420 nan 0.000 0.286 146 P C -0.858 176.058 177.300 -0.640 0.000 1.269 146 P CA -0.481 62.383 63.100 -0.393 0.000 0.787 146 P CB 0.966 32.277 31.700 -0.649 0.000 0.920 147 C N 4.950 123.979 119.300 -0.450 0.000 2.203 147 C HA 0.413 4.866 4.460 -0.012 0.000 0.325 147 C C 0.311 175.135 174.990 -0.277 0.000 1.156 147 C CA -0.504 58.346 59.018 -0.279 0.000 1.597 147 C CB -1.998 25.678 27.740 -0.107 0.000 2.148 147 C HN 0.427 nan 8.230 nan 0.000 0.472 148 F N 2.481 122.457 119.950 0.044 0.000 2.438 148 F HA 0.206 4.726 4.527 -0.011 0.000 0.356 148 F C 0.812 176.646 175.800 0.056 0.000 1.099 148 F CA -0.324 57.696 58.000 0.033 0.000 1.185 148 F CB 0.299 39.324 39.000 0.041 0.000 1.115 148 F HN 0.545 nan 8.300 nan 0.000 0.526 149 N N 2.513 121.349 118.700 0.227 0.000 2.405 149 N HA 0.289 5.022 4.740 -0.012 0.000 0.260 149 N C 0.384 175.994 175.510 0.168 0.000 1.152 149 N CA -0.214 52.943 53.050 0.177 0.000 0.948 149 N CB 0.776 39.360 38.487 0.160 0.000 1.111 149 N HN 0.488 nan 8.380 nan 0.000 0.485 150 V N 1.422 121.448 119.914 0.188 0.000 3.539 150 V HA 0.465 4.578 4.120 -0.012 0.000 0.262 150 V C 0.407 176.612 176.094 0.186 0.000 1.381 150 V CA 0.107 62.511 62.300 0.173 0.000 1.060 150 V CB -0.234 31.718 31.823 0.215 0.000 0.842 150 V HN 0.473 nan 8.190 nan 0.000 0.445 151 I N 2.330 123.034 120.570 0.224 0.000 2.512 151 I HA 0.494 4.656 4.170 -0.012 0.000 0.287 151 I C -1.150 175.138 176.117 0.284 0.000 1.069 151 I CA -0.323 61.122 61.300 0.242 0.000 1.056 151 I CB 2.089 40.203 38.000 0.190 0.000 1.229 151 I HN 0.166 nan 8.210 nan 0.000 0.429 152 N N 4.055 122.884 118.700 0.215 0.000 2.456 152 N HA 0.738 5.471 4.740 -0.012 0.000 0.296 152 N C -0.169 175.469 175.510 0.213 0.000 1.102 152 N CA -0.264 52.915 53.050 0.214 0.000 0.924 152 N CB 2.603 41.182 38.487 0.154 0.000 1.186 152 N HN 0.806 nan 8.380 nan 0.000 0.492 153 G N -1.464 107.468 108.800 0.219 0.000 2.782 153 G HA2 0.614 4.567 3.960 -0.012 0.000 0.304 153 G HA3 0.614 4.567 3.960 -0.012 0.000 0.304 153 G C 0.004 174.984 174.900 0.135 0.000 1.315 153 G CA 0.019 45.229 45.100 0.183 0.000 0.791 153 G HN 0.724 nan 8.290 nan 0.000 0.519 154 G N -0.012 108.838 108.800 0.084 0.000 2.574 154 G HA2 -0.245 3.707 3.960 -0.012 0.000 0.282 154 G HA3 -0.245 3.707 3.960 -0.012 0.000 0.282 154 G C 0.975 175.900 174.900 0.041 0.000 1.257 154 G CA 0.968 46.083 45.100 0.025 0.000 0.956 154 G HN 1.019 nan 8.290 nan 0.000 0.560 155 K N -0.146 120.254 120.400 0.001 0.000 2.362 155 K HA -0.029 4.283 4.320 -0.012 0.000 0.202 155 K C 2.091 178.766 176.600 0.125 0.000 1.045 155 K CA 1.792 58.096 56.287 0.028 0.000 0.936 155 K CB -0.293 32.197 32.500 -0.016 0.000 0.747 155 K HN 0.562 nan 8.250 nan 0.000 0.467 156 H N -0.942 118.147 119.070 0.033 0.000 2.436 156 H HA 0.259 4.807 4.556 -0.012 0.000 0.294 156 H C 0.059 175.410 175.328 0.038 0.000 1.048 156 H CA 0.798 56.867 56.048 0.035 0.000 1.353 156 H CB 0.132 29.919 29.762 0.042 0.000 1.414 156 H HN 0.142 nan 8.280 nan 0.000 0.536 157 A N -0.760 122.160 122.820 0.166 0.000 2.401 157 A HA 0.574 4.887 4.320 -0.012 0.000 0.310 157 A C 1.025 178.651 177.584 0.070 0.000 1.075 157 A CA -0.234 51.862 52.037 0.098 0.000 0.746 157 A CB 1.066 20.122 19.000 0.093 0.000 1.277 157 A HN 0.281 nan 8.150 nan 0.000 0.425 158 G N 1.567 110.397 108.800 0.049 0.000 3.397 158 G HA2 0.109 4.062 3.960 -0.012 0.000 0.248 158 G HA3 0.109 4.062 3.960 -0.012 0.000 0.248 158 G C 0.219 175.137 174.900 0.030 0.000 1.284 158 G CA -0.194 44.928 45.100 0.038 0.000 1.570 158 G HN 0.585 nan 8.290 nan 0.000 0.587 159 N N -0.122 118.600 118.700 0.037 0.000 2.405 159 N HA 0.421 5.154 4.740 -0.012 0.000 0.269 159 N C 1.039 176.572 175.510 0.039 0.000 1.249 159 N CA 0.119 53.188 53.050 0.031 0.000 0.974 159 N CB 1.482 39.997 38.487 0.047 0.000 1.204 159 N HN 0.041 nan 8.380 nan 0.000 0.565 160 A N 0.282 123.127 122.820 0.042 0.000 2.390 160 A HA 0.183 4.496 4.320 -0.012 0.000 0.232 160 A C 0.244 177.873 177.584 0.075 0.000 1.233 160 A CA -0.102 51.965 52.037 0.050 0.000 0.907 160 A CB 0.010 19.039 19.000 0.048 0.000 0.967 160 A HN 0.443 nan 8.150 nan 0.000 0.512 161 L N 1.361 122.638 121.223 0.091 0.000 2.305 161 L HA 0.383 4.715 4.340 -0.012 0.000 0.281 161 L C -1.344 175.593 176.870 0.111 0.000 1.085 161 L CA -1.599 53.331 54.840 0.150 0.000 0.813 161 L CB 1.242 43.415 42.059 0.191 0.000 1.157 161 L HN 0.010 nan 8.230 nan 0.000 0.436 162 P HA -0.028 nan 4.420 nan 0.000 0.214 162 P C 0.284 177.483 177.300 -0.168 0.000 1.152 162 P CA 0.600 63.633 63.100 -0.112 0.000 0.874 162 P CB 0.142 31.668 31.700 -0.290 0.000 0.782 163 F N 0.758 120.765 119.950 0.096 0.000 2.506 163 F HA 0.108 4.627 4.527 -0.013 0.000 0.351 163 F C 2.486 178.256 175.800 -0.049 0.000 1.136 163 F CA 0.110 58.110 58.000 0.000 0.000 1.298 163 F CB 0.106 39.087 39.000 -0.032 0.000 1.145 163 F HN -0.038 nan 8.300 nan 0.000 0.593 164 Q N 1.160 120.998 119.800 0.062 0.000 1.896 164 Q HA -0.041 4.291 4.340 -0.012 0.000 0.205 164 Q C -0.277 175.738 176.000 0.025 0.000 0.978 164 Q CA 1.242 57.047 55.803 0.003 0.000 0.850 164 Q CB 0.124 28.819 28.738 -0.072 0.000 0.908 164 Q HN 0.707 nan 8.270 nan 0.000 0.431 165 E N -0.554 119.607 120.200 -0.065 0.000 2.202 165 E HA 0.376 4.719 4.350 -0.012 0.000 0.272 165 E C -1.500 174.947 176.600 -0.254 0.000 0.951 165 E CA -0.523 55.857 56.400 -0.034 0.000 0.813 165 E CB 1.455 31.180 29.700 0.041 0.000 1.151 165 E HN 0.113 nan 8.360 nan 0.000 0.398 166 F N 2.050 122.041 119.950 0.070 0.000 2.499 166 F HA 0.416 4.936 4.527 -0.011 0.000 0.333 166 F C -0.310 175.513 175.800 0.038 0.000 1.138 166 F CA -0.465 57.547 58.000 0.021 0.000 0.945 166 F CB 1.146 40.142 39.000 -0.008 0.000 1.181 166 F HN 0.245 nan 8.300 nan 0.000 0.435 167 M N 5.100 124.818 119.600 0.196 0.000 2.664 167 M HA 0.683 5.156 4.480 -0.012 0.000 0.314 167 M C -0.800 175.591 176.300 0.152 0.000 1.200 167 M CA -0.898 54.497 55.300 0.158 0.000 0.916 167 M CB 2.803 35.455 32.600 0.086 0.000 1.717 167 M HN 0.450 nan 8.290 nan 0.000 0.470 168 I N -0.521 120.182 120.570 0.221 0.000 2.569 168 I HA 1.000 5.163 4.170 -0.012 0.000 0.296 168 I C -1.058 175.274 176.117 0.357 0.000 1.028 168 I CA -0.884 60.593 61.300 0.295 0.000 1.082 168 I CB 2.061 40.257 38.000 0.326 0.000 1.264 168 I HN 0.702 nan 8.210 nan 0.000 0.429 169 A N 5.795 128.787 122.820 0.287 0.000 2.375 169 A HA 0.724 5.037 4.320 -0.012 0.000 0.295 169 A C -2.712 174.740 177.584 -0.221 0.000 1.066 169 A CA -1.467 50.599 52.037 0.049 0.000 0.722 169 A CB 1.388 20.333 19.000 -0.092 0.000 1.206 169 A HN 0.624 nan 8.150 nan 0.000 0.435 170 P HA 0.092 nan 4.420 nan 0.000 0.226 170 P C 1.240 178.397 177.300 -0.238 0.000 1.783 170 P CA 0.126 62.706 63.100 -0.867 0.000 0.980 170 P CB -0.257 31.003 31.700 -0.734 0.000 1.967 171 V N -0.446 119.395 119.914 -0.122 0.000 2.469 171 V HA -0.214 3.899 4.120 -0.012 0.000 0.251 171 V C 1.650 177.822 176.094 0.130 0.000 1.064 171 V CA 1.499 63.853 62.300 0.090 0.000 1.066 171 V CB -1.272 30.613 31.823 0.103 0.000 0.667 171 V HN 0.106 nan 8.190 nan 0.000 0.461 172 K N 1.365 121.792 120.400 0.045 0.000 2.444 172 K HA 0.461 4.773 4.320 -0.012 0.000 0.193 172 K C 0.970 177.617 176.600 0.079 0.000 1.024 172 K CA 0.619 56.952 56.287 0.076 0.000 1.077 172 K CB -0.435 32.098 32.500 0.054 0.000 0.833 172 K HN 0.683 nan 8.250 nan 0.000 0.517 173 A N 1.348 124.211 122.820 0.071 0.000 2.425 173 A HA 0.151 4.463 4.320 -0.012 0.000 0.242 173 A C 1.132 178.763 177.584 0.077 0.000 1.077 173 A CA 0.252 52.265 52.037 -0.040 0.000 0.781 173 A CB 0.155 19.000 19.000 -0.259 0.000 1.020 173 A HN 0.334 nan 8.150 nan 0.000 0.494 174 T N -1.645 112.871 114.554 -0.063 0.000 3.069 174 T HA 0.398 4.741 4.350 -0.012 0.000 0.252 174 T C 0.374 175.024 174.700 -0.083 0.000 1.053 174 T CA 0.459 62.585 62.100 0.043 0.000 0.964 174 T CB -0.689 68.196 68.868 0.029 0.000 1.005 174 T HN 1.535 nan 8.240 nan 0.000 0.532 175 S N -0.737 114.636 115.700 -0.545 0.000 2.567 175 S HA 0.540 5.003 4.470 -0.012 0.000 0.270 175 S C -0.063 173.933 174.600 -1.006 0.000 1.152 175 S CA -0.930 56.927 58.200 -0.573 0.000 0.835 175 S CB 0.608 63.681 63.200 -0.212 0.000 1.115 175 S HN -0.068 nan 8.310 nan 0.000 0.459 176 F N 2.152 121.704 119.950 -0.663 0.000 2.186 176 F HA 0.016 4.536 4.527 -0.012 0.000 0.299 176 F C 2.452 178.101 175.800 -0.253 0.000 1.090 176 F CA 2.210 59.967 58.000 -0.406 0.000 1.307 176 F CB -0.490 38.472 39.000 -0.064 0.000 1.019 176 F HN 0.673 nan 8.300 nan 0.000 0.489 177 S N -0.046 115.583 115.700 -0.118 0.000 2.351 177 S HA -0.307 4.156 4.470 -0.012 0.000 0.220 177 S C 2.008 176.479 174.600 -0.216 0.000 1.035 177 S CA 1.695 59.832 58.200 -0.105 0.000 1.031 177 S CB -0.630 62.540 63.200 -0.050 0.000 0.928 177 S HN 0.566 nan 8.310 nan 0.000 0.433 178 E N 1.080 121.129 120.200 -0.252 0.000 2.085 178 E HA -0.187 4.156 4.350 -0.012 0.000 0.194 178 E C 2.167 178.572 176.600 -0.325 0.000 0.994 178 E CA 1.041 57.293 56.400 -0.246 0.000 0.801 178 E CB -0.278 29.283 29.700 -0.231 0.000 0.743 178 E HN 0.456 nan 8.360 nan 0.000 0.453 179 A N 1.140 123.666 122.820 -0.491 0.000 1.865 179 A HA -0.210 4.102 4.320 -0.012 0.000 0.217 179 A C 2.166 179.561 177.584 -0.314 0.000 1.191 179 A CA 1.571 53.333 52.037 -0.458 0.000 0.623 179 A CB -0.841 17.791 19.000 -0.613 0.000 0.826 179 A HN 0.392 nan 8.150 nan 0.000 0.444 180 L N -0.087 120.863 121.223 -0.455 0.000 2.046 180 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 180 L C 2.499 179.262 176.870 -0.179 0.000 1.077 180 L CA 2.555 57.241 54.840 -0.257 0.000 0.747 180 L CB -0.697 41.204 42.059 -0.263 0.000 0.896 180 L HN 0.527 nan 8.230 nan 0.000 0.432 181 R N -0.949 119.458 120.500 -0.156 0.000 2.080 181 R HA -0.188 4.145 4.340 -0.012 0.000 0.236 181 R C 2.257 178.515 176.300 -0.070 0.000 1.137 181 R CA 2.205 58.254 56.100 -0.085 0.000 0.943 181 R CB -0.333 29.931 30.300 -0.061 0.000 0.846 181 R HN 0.363 nan 8.270 nan 0.000 0.431 182 M N -0.199 119.319 119.600 -0.136 0.000 2.080 182 M HA -0.117 4.356 4.480 -0.012 0.000 0.260 182 M C 2.394 178.773 176.300 0.132 0.000 1.068 182 M CA 1.965 57.176 55.300 -0.147 0.000 1.109 182 M CB -0.686 31.715 32.600 -0.331 0.000 1.342 182 M HN 0.504 nan 8.290 nan 0.000 0.405 183 G N -0.557 108.275 108.800 0.053 0.000 2.469 183 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.219 183 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.219 183 G C 1.625 176.328 174.900 -0.328 0.000 1.150 183 G CA 1.418 46.429 45.100 -0.147 0.000 0.763 183 G HN 0.480 nan 8.290 nan 0.000 0.561 184 S N 0.350 115.869 115.700 -0.301 0.000 2.348 184 S HA -0.116 4.347 4.470 -0.012 0.000 0.221 184 S C 2.268 176.862 174.600 -0.010 0.000 1.033 184 S CA 1.874 59.946 58.200 -0.214 0.000 1.010 184 S CB -0.351 62.790 63.200 -0.099 0.000 0.891 184 S HN 0.587 nan 8.310 nan 0.000 0.442 185 E N 0.093 120.366 120.200 0.121 0.000 2.110 185 E HA -0.103 4.239 4.350 -0.012 0.000 0.193 185 E C 2.139 178.831 176.600 0.155 0.000 0.988 185 E CA 1.465 57.997 56.400 0.221 0.000 0.804 185 E CB -0.208 29.657 29.700 0.275 0.000 0.745 185 E HN 0.412 nan 8.360 nan 0.000 0.458 186 V N 0.634 120.606 119.914 0.097 0.000 2.358 186 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 186 V C 2.033 178.127 176.094 0.001 0.000 1.047 186 V CA 1.711 64.003 62.300 -0.014 0.000 1.035 186 V CB -0.604 31.095 31.823 -0.206 0.000 0.658 186 V HN 0.300 nan 8.190 nan 0.000 0.452 187 Y N 1.115 121.330 120.300 -0.140 0.000 2.207 187 Y HA -0.306 4.237 4.550 -0.011 0.000 0.287 187 Y C 2.507 178.374 175.900 -0.054 0.000 1.156 187 Y CA 2.229 60.243 58.100 -0.144 0.000 1.182 187 Y CB -0.423 37.824 38.460 -0.356 0.000 0.979 187 Y HN 0.429 nan 8.280 nan 0.000 0.521 188 H N -1.868 117.263 119.070 0.102 0.000 2.428 188 H HA -0.066 4.483 4.556 -0.012 0.000 0.296 188 H C 2.389 177.687 175.328 -0.050 0.000 1.062 188 H CA 1.142 57.205 56.048 0.026 0.000 1.350 188 H CB 0.035 29.842 29.762 0.075 0.000 1.403 188 H HN 0.220 nan 8.280 nan 0.000 0.533 189 S N 0.617 116.353 115.700 0.059 0.000 2.368 189 S HA -0.129 4.334 4.470 -0.012 0.000 0.224 189 S C 2.060 176.614 174.600 -0.078 0.000 1.029 189 S CA 0.876 59.065 58.200 -0.018 0.000 0.988 189 S CB -0.232 62.946 63.200 -0.038 0.000 0.838 189 S HN 0.204 nan 8.310 nan 0.000 0.462 190 L N 2.323 123.490 121.223 -0.094 0.000 2.012 190 L HA -0.069 4.264 4.340 -0.012 0.000 0.210 190 L C 2.183 178.883 176.870 -0.284 0.000 1.073 190 L CA 1.919 56.678 54.840 -0.134 0.000 0.748 190 L CB -0.632 41.398 42.059 -0.048 0.000 0.891 190 L HN 0.150 nan 8.230 nan 0.000 0.431 191 K N -1.003 119.187 120.400 -0.350 0.000 2.074 191 K HA -0.179 4.134 4.320 -0.012 0.000 0.209 191 K C 1.896 178.292 176.600 -0.340 0.000 1.048 191 K CA 1.551 57.498 56.287 -0.566 0.000 0.926 191 K CB -0.585 31.772 32.500 -0.238 0.000 0.713 191 K HN 0.551 nan 8.250 nan 0.000 0.444 192 G N 0.695 109.384 108.800 -0.184 0.000 2.421 192 G HA2 -0.138 3.815 3.960 -0.012 0.000 0.217 192 G HA3 -0.138 3.815 3.960 -0.012 0.000 0.217 192 G C 1.458 176.275 174.900 -0.138 0.000 1.143 192 G CA 0.421 45.442 45.100 -0.131 0.000 0.784 192 G HN 0.230 nan 8.290 nan 0.000 0.541 193 I N 0.368 120.850 120.570 -0.147 0.000 2.286 193 I HA -0.048 4.115 4.170 -0.012 0.000 0.245 193 I C 2.553 178.589 176.117 -0.134 0.000 1.104 193 I CA 0.743 61.964 61.300 -0.131 0.000 1.397 193 I CB -0.099 37.831 38.000 -0.117 0.000 1.072 193 I HN 0.116 nan 8.210 nan 0.000 0.417 194 I N 0.684 121.159 120.570 -0.157 0.000 2.394 194 I HA -0.274 3.888 4.170 -0.012 0.000 0.251 194 I C 2.542 178.630 176.117 -0.048 0.000 1.136 194 I CA 1.206 62.473 61.300 -0.055 0.000 1.425 194 I CB -0.269 37.590 38.000 -0.235 0.000 1.079 194 I HN 0.189 nan 8.210 nan 0.000 0.425 195 K N 1.334 121.647 120.400 -0.145 0.000 2.211 195 K HA -0.211 4.102 4.320 -0.012 0.000 0.203 195 K C 2.165 178.712 176.600 -0.088 0.000 1.050 195 K CA 1.212 57.436 56.287 -0.105 0.000 0.945 195 K CB 0.099 32.528 32.500 -0.119 0.000 0.732 195 K HN 0.144 nan 8.250 nan 0.000 0.451 196 K N 0.788 121.119 120.400 -0.116 0.000 2.098 196 K HA -0.101 4.212 4.320 -0.012 0.000 0.203 196 K C 1.839 178.329 176.600 -0.185 0.000 1.051 196 K CA 1.074 57.285 56.287 -0.127 0.000 0.957 196 K CB 0.131 32.557 32.500 -0.123 0.000 0.738 196 K HN -0.065 nan 8.250 nan 0.000 0.447 197 K N -0.980 119.247 120.400 -0.287 0.000 2.404 197 K HA -0.034 4.279 4.320 -0.012 0.000 0.194 197 K C 0.091 176.163 176.600 -0.880 0.000 1.023 197 K CA 0.513 56.458 56.287 -0.569 0.000 1.094 197 K CB 0.403 32.485 32.500 -0.698 0.000 0.841 197 K HN 0.164 nan 8.250 nan 0.000 0.523 198 Y N -1.507 118.746 120.300 -0.078 0.000 2.472 198 Y HA 0.265 4.810 4.550 -0.010 0.000 0.283 198 Y C 0.421 176.286 175.900 -0.058 0.000 1.038 198 Y CA 0.044 58.105 58.100 -0.064 0.000 1.126 198 Y CB 1.677 40.094 38.460 -0.071 0.000 1.374 198 Y HN 0.102 nan 8.280 nan 0.000 0.576 199 G N 0.967 109.797 108.800 0.050 0.000 2.539 199 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.686 199 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.686 199 G C 0.030 174.929 174.900 -0.001 0.000 1.258 199 G CA -0.163 44.946 45.100 0.015 0.000 0.846 199 G HN 0.124 nan 8.290 nan 0.000 0.647 200 Q N -0.185 119.609 119.800 -0.011 0.000 2.096 200 Q HA -0.074 4.259 4.340 -0.012 0.000 0.204 200 Q C 1.408 177.406 176.000 -0.003 0.000 0.982 200 Q CA 2.515 58.309 55.803 -0.016 0.000 0.850 200 Q CB -0.131 28.601 28.738 -0.010 0.000 0.901 200 Q HN 0.509 nan 8.270 nan 0.000 0.422 201 D N -0.742 119.663 120.400 0.008 0.000 2.652 201 D HA 0.214 4.847 4.640 -0.012 0.000 0.247 201 D C -0.400 175.911 176.300 0.018 0.000 1.232 201 D CA 0.675 54.685 54.000 0.017 0.000 0.863 201 D CB 0.170 40.981 40.800 0.018 0.000 1.023 201 D HN 0.434 nan 8.370 nan 0.000 0.474 202 A N -0.662 122.163 122.820 0.007 0.000 2.653 202 A HA 0.120 4.433 4.320 -0.012 0.000 0.248 202 A C 1.334 178.897 177.584 -0.036 0.000 1.211 202 A CA -0.168 51.867 52.037 -0.004 0.000 0.991 202 A CB 0.288 19.299 19.000 0.019 0.000 1.252 202 A HN 0.178 nan 8.150 nan 0.000 0.593 203 V N -2.364 117.529 119.914 -0.034 0.000 3.621 203 V HA 0.221 4.334 4.120 -0.012 0.000 0.285 203 V C 0.103 176.340 176.094 0.238 0.000 1.346 203 V CA -0.640 61.626 62.300 -0.056 0.000 1.104 203 V CB -0.969 30.753 31.823 -0.169 0.000 0.913 203 V HN 0.319 nan 8.190 nan 0.000 0.432 204 N N 2.278 121.078 118.700 0.166 0.000 2.416 204 N HA 0.275 5.007 4.740 -0.012 0.000 0.246 204 N C -0.007 175.632 175.510 0.216 0.000 1.260 204 N CA 0.662 53.812 53.050 0.167 0.000 0.897 204 N CB 2.118 40.662 38.487 0.096 0.000 1.110 204 N HN 0.512 nan 8.380 nan 0.000 0.439 205 V N -1.824 118.178 119.914 0.148 0.000 2.975 205 V HA 0.844 4.957 4.120 -0.012 0.000 0.318 205 V C 0.887 176.995 176.094 0.024 0.000 1.077 205 V CA -0.830 61.517 62.300 0.078 0.000 1.000 205 V CB 1.138 32.966 31.823 0.009 0.000 1.066 205 V HN 0.608 nan 8.190 nan 0.000 0.452 206 G N 0.458 109.247 108.800 -0.018 0.000 2.510 206 G HA2 0.288 4.241 3.960 -0.012 0.000 0.280 206 G HA3 0.288 4.241 3.960 -0.012 0.000 0.280 206 G C 0.217 175.065 174.900 -0.086 0.000 1.386 206 G CA 0.061 45.122 45.100 -0.064 0.000 1.047 206 G HN 0.781 nan 8.290 nan 0.000 0.527 207 D N -0.312 120.003 120.400 -0.143 0.000 2.182 207 D HA -0.085 4.548 4.640 -0.012 0.000 0.201 207 D C 1.723 177.963 176.300 -0.099 0.000 0.986 207 D CA 1.143 55.070 54.000 -0.122 0.000 0.847 207 D CB 0.209 40.913 40.800 -0.160 0.000 0.942 207 D HN 0.606 nan 8.370 nan 0.000 0.467 208 E N -0.832 119.309 120.200 -0.098 0.000 2.451 208 E HA 0.294 4.636 4.350 -0.012 0.000 0.194 208 E C 1.143 177.734 176.600 -0.014 0.000 1.027 208 E CA 0.139 56.525 56.400 -0.023 0.000 0.914 208 E CB 0.684 30.409 29.700 0.042 0.000 1.054 208 E HN 0.237 nan 8.360 nan 0.000 0.461 209 G N 1.011 109.778 108.800 -0.056 0.000 2.225 209 G HA2 -0.290 3.662 3.960 -0.012 0.000 0.254 209 G HA3 -0.290 3.662 3.960 -0.012 0.000 0.254 209 G C 0.666 175.473 174.900 -0.155 0.000 0.988 209 G CA -0.103 44.939 45.100 -0.097 0.000 0.625 209 G HN 0.510 nan 8.290 nan 0.000 0.527 210 G N -0.604 108.122 108.800 -0.124 0.000 2.588 210 G HA2 0.589 4.542 3.960 -0.012 0.000 0.278 210 G HA3 0.589 4.542 3.960 -0.012 0.000 0.278 210 G C -0.224 174.499 174.900 -0.295 0.000 1.307 210 G CA -0.566 44.413 45.100 -0.201 0.000 1.016 210 G HN 0.294 nan 8.290 nan 0.000 0.503 211 F N -0.942 119.063 119.950 0.092 0.000 2.440 211 F HA 0.594 5.115 4.527 -0.010 0.000 0.328 211 F C 0.717 176.524 175.800 0.013 0.000 1.070 211 F CA -0.870 57.143 58.000 0.022 0.000 1.011 211 F CB 2.238 41.215 39.000 -0.038 0.000 1.226 211 F HN 0.463 nan 8.300 nan 0.000 0.491 212 A N 2.631 125.567 122.820 0.194 0.000 3.248 212 A HA 0.445 4.757 4.320 -0.012 0.000 0.315 212 A C -2.587 174.997 177.584 -0.000 0.000 0.974 212 A CA -1.332 50.757 52.037 0.087 0.000 0.939 212 A CB -0.825 18.216 19.000 0.067 0.000 1.061 212 A HN 0.409 nan 8.150 nan 0.000 0.481 213 P HA 0.177 nan 4.420 nan 0.000 0.270 213 P C -2.654 174.424 177.300 -0.370 0.000 1.223 213 P CA -1.034 61.871 63.100 -0.326 0.000 0.785 213 P CB 0.320 31.681 31.700 -0.566 0.000 0.923 214 P HA 0.204 nan 4.420 nan 0.000 0.249 214 P C 0.057 177.200 177.300 -0.262 0.000 1.686 214 P CA 0.116 63.078 63.100 -0.230 0.000 0.873 214 P CB -0.740 30.907 31.700 -0.089 0.000 1.828 215 I N 0.983 121.356 120.570 -0.329 0.000 2.792 215 I HA -0.099 4.063 4.170 -0.012 0.000 0.284 215 I C 0.877 176.988 176.117 -0.010 0.000 1.166 215 I CA 0.759 61.959 61.300 -0.167 0.000 1.375 215 I CB -0.119 37.809 38.000 -0.119 0.000 1.421 215 I HN -0.035 nan 8.210 nan 0.000 0.544 216 K N 5.822 126.253 120.400 0.051 0.000 2.457 216 K HA 0.337 4.649 4.320 -0.012 0.000 0.226 216 K C -0.917 175.728 176.600 0.076 0.000 1.114 216 K CA -0.396 55.928 56.287 0.062 0.000 1.089 216 K CB 0.396 32.934 32.500 0.064 0.000 1.739 216 K HN 0.481 nan 8.250 nan 0.000 0.473 217 D N 0.919 121.367 120.400 0.081 0.000 2.855 217 D HA -0.008 4.624 4.640 -0.012 0.000 0.247 217 D C -0.543 175.824 176.300 0.111 0.000 1.066 217 D CA -0.559 53.495 54.000 0.089 0.000 0.758 217 D CB 0.744 41.590 40.800 0.077 0.000 2.338 217 D HN 0.258 nan 8.370 nan 0.000 0.460 218 I N 2.025 122.688 120.570 0.155 0.000 3.035 218 I HA 0.136 4.299 4.170 -0.012 0.000 0.271 218 I C 0.443 176.680 176.117 0.200 0.000 1.190 218 I CA 0.155 61.599 61.300 0.241 0.000 1.472 218 I CB 0.207 38.418 38.000 0.352 0.000 1.116 218 I HN 0.194 nan 8.210 nan 0.000 0.443 219 N N 0.840 119.625 118.700 0.141 0.000 2.575 219 N HA 0.031 4.764 4.740 -0.012 0.000 0.275 219 N C 0.723 176.170 175.510 -0.106 0.000 1.202 219 N CA -0.008 53.056 53.050 0.023 0.000 0.945 219 N CB 0.451 39.031 38.487 0.155 0.000 1.247 219 N HN 0.329 nan 8.380 nan 0.000 0.510 220 E N -0.016 120.100 120.200 -0.140 0.000 2.256 220 E HA 0.140 4.482 4.350 -0.012 0.000 0.198 220 E C -0.943 175.495 176.600 -0.270 0.000 0.908 220 E CA -0.143 56.175 56.400 -0.137 0.000 0.915 220 E CB 0.015 29.701 29.700 -0.024 0.000 0.890 220 E HN 0.103 nan 8.360 nan 0.000 0.484 221 P HA -0.179 nan 4.420 nan 0.000 0.215 221 P C 1.122 177.975 177.300 -0.745 0.000 1.157 221 P CA 1.274 63.996 63.100 -0.631 0.000 0.874 221 P CB 0.037 31.110 31.700 -1.045 0.000 0.790 222 L N -1.031 119.623 121.223 -0.949 0.000 1.989 222 L HA -0.136 4.197 4.340 -0.012 0.000 0.211 222 L C -0.289 176.138 176.870 -0.738 0.000 1.071 222 L CA 2.258 56.482 54.840 -1.028 0.000 0.749 222 L CB -2.339 38.745 42.059 -1.625 0.000 0.890 222 L HN 0.042 nan 8.230 nan 0.000 0.431 223 P HA -0.172 nan 4.420 nan 0.000 0.216 223 P C 1.797 178.996 177.300 -0.168 0.000 1.150 223 P CA 1.490 64.471 63.100 -0.199 0.000 0.837 223 P CB 0.015 31.658 31.700 -0.096 0.000 0.786 224 I N -1.609 118.838 120.570 -0.206 0.000 2.394 224 I HA -0.192 3.971 4.170 -0.012 0.000 0.251 224 I C 2.085 178.109 176.117 -0.155 0.000 1.136 224 I CA 1.189 62.399 61.300 -0.149 0.000 1.425 224 I CB -0.495 37.432 38.000 -0.121 0.000 1.079 224 I HN -0.066 nan 8.210 nan 0.000 0.425 225 L N -0.491 120.606 121.223 -0.209 0.000 2.179 225 L HA -0.129 4.203 4.340 -0.012 0.000 0.208 225 L C 2.540 179.319 176.870 -0.151 0.000 1.096 225 L CA 0.631 55.365 54.840 -0.176 0.000 0.779 225 L CB -0.341 41.597 42.059 -0.201 0.000 0.922 225 L HN 0.259 nan 8.230 nan 0.000 0.443 226 M N -0.510 119.014 119.600 -0.128 0.000 2.156 226 M HA -0.164 4.308 4.480 -0.012 0.000 0.264 226 M C 2.113 178.370 176.300 -0.071 0.000 1.067 226 M CA 1.427 56.692 55.300 -0.059 0.000 1.131 226 M CB -0.965 31.657 32.600 0.037 0.000 1.368 226 M HN 0.266 nan 8.290 nan 0.000 0.416 227 E N 0.313 120.465 120.200 -0.079 0.000 2.077 227 E HA -0.142 4.200 4.350 -0.012 0.000 0.193 227 E C 1.969 178.512 176.600 -0.095 0.000 0.989 227 E CA 1.338 57.692 56.400 -0.077 0.000 0.800 227 E CB 0.136 29.789 29.700 -0.078 0.000 0.746 227 E HN 0.416 nan 8.360 nan 0.000 0.452 228 A N 1.047 123.799 122.820 -0.113 0.000 1.933 228 A HA -0.144 4.169 4.320 -0.012 0.000 0.218 228 A C 2.137 179.627 177.584 -0.157 0.000 1.175 228 A CA 1.158 53.122 52.037 -0.123 0.000 0.628 228 A CB -0.548 18.380 19.000 -0.121 0.000 0.814 228 A HN 0.310 nan 8.150 nan 0.000 0.444 229 I N -0.693 119.754 120.570 -0.205 0.000 2.179 229 I HA -0.245 3.917 4.170 -0.012 0.000 0.242 229 I C 2.567 178.596 176.117 -0.147 0.000 1.088 229 I CA 1.802 62.933 61.300 -0.282 0.000 1.357 229 I CB -0.376 37.449 38.000 -0.293 0.000 1.051 229 I HN 0.420 nan 8.210 nan 0.000 0.409 230 E N 1.579 121.718 120.200 -0.101 0.000 2.023 230 E HA -0.313 4.030 4.350 -0.012 0.000 0.196 230 E C 2.040 178.584 176.600 -0.093 0.000 1.003 230 E CA 1.989 58.346 56.400 -0.073 0.000 0.809 230 E CB -0.236 29.430 29.700 -0.057 0.000 0.755 230 E HN 0.423 nan 8.360 nan 0.000 0.449 231 E N -0.726 119.417 120.200 -0.094 0.000 2.110 231 E HA -0.196 4.146 4.350 -0.012 0.000 0.193 231 E C 1.859 178.392 176.600 -0.113 0.000 0.988 231 E CA 1.008 57.352 56.400 -0.092 0.000 0.804 231 E CB -0.287 29.364 29.700 -0.080 0.000 0.745 231 E HN 0.362 nan 8.360 nan 0.000 0.458 232 A N 0.078 122.821 122.820 -0.128 0.000 2.070 232 A HA 0.026 4.339 4.320 -0.012 0.000 0.220 232 A C 1.833 179.191 177.584 -0.376 0.000 1.159 232 A CA 1.425 53.374 52.037 -0.146 0.000 0.656 232 A CB -0.520 18.466 19.000 -0.023 0.000 0.800 232 A HN 0.532 nan 8.150 nan 0.000 0.453 233 G N -2.311 106.269 108.800 -0.367 0.000 2.135 233 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.183 233 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.183 233 G C 0.057 174.670 174.900 -0.478 0.000 1.004 233 G CA 0.233 45.091 45.100 -0.402 0.000 0.677 233 G HN 0.672 nan 8.290 nan 0.000 0.512 234 H N -0.256 118.842 119.070 0.047 0.000 2.505 234 H HA 0.243 4.792 4.556 -0.012 0.000 0.260 234 H C 1.186 176.594 175.328 0.134 0.000 1.168 234 H CA -0.332 55.797 56.048 0.136 0.000 0.945 234 H CB 0.314 30.264 29.762 0.314 0.000 1.800 234 H HN 0.512 nan 8.280 nan 0.000 0.586 235 R N 0.726 121.293 120.500 0.112 0.000 2.537 235 R HA 0.069 4.402 4.340 -0.012 0.000 0.281 235 R C 0.952 177.326 176.300 0.125 0.000 0.988 235 R CA 1.420 57.572 56.100 0.087 0.000 1.077 235 R CB 0.013 30.332 30.300 0.032 0.000 0.932 235 R HN 0.680 nan 8.270 nan 0.000 0.409 236 G N 3.539 112.416 108.800 0.129 0.000 2.184 236 G HA2 -0.302 3.650 3.960 -0.012 0.000 0.264 236 G HA3 -0.302 3.650 3.960 -0.012 0.000 0.264 236 G C 0.585 175.577 174.900 0.153 0.000 0.975 236 G CA 0.613 45.784 45.100 0.119 0.000 0.642 236 G HN 0.688 nan 8.290 nan 0.000 0.536 237 K N -1.085 119.464 120.400 0.248 0.000 2.353 237 K HA 0.355 4.667 4.320 -0.012 0.000 0.195 237 K C 0.378 177.063 176.600 0.141 0.000 1.031 237 K CA 0.008 56.414 56.287 0.199 0.000 1.079 237 K CB 0.498 33.126 32.500 0.212 0.000 0.857 237 K HN 0.390 nan 8.250 nan 0.000 0.535 238 F N 0.453 120.432 119.950 0.049 0.000 2.557 238 F HA 0.533 5.053 4.527 -0.011 0.000 0.336 238 F C 0.330 176.120 175.800 -0.017 0.000 1.058 238 F CA -1.146 56.871 58.000 0.028 0.000 0.988 238 F CB 1.486 40.511 39.000 0.042 0.000 1.275 238 F HN -0.184 nan 8.300 nan 0.000 0.488 239 A N 0.998 123.892 122.820 0.123 0.000 2.530 239 A HA 0.890 5.203 4.320 -0.012 0.000 0.288 239 A C -1.442 176.123 177.584 -0.032 0.000 1.172 239 A CA -0.692 51.316 52.037 -0.049 0.000 0.733 239 A CB 1.454 20.279 19.000 -0.291 0.000 1.320 239 A HN 0.619 nan 8.150 nan 0.000 0.419 240 I N -0.276 120.233 120.570 -0.100 0.000 2.545 240 I HA 0.413 4.575 4.170 -0.012 0.000 0.292 240 I C -1.159 174.888 176.117 -0.118 0.000 1.040 240 I CA -0.447 60.820 61.300 -0.054 0.000 1.068 240 I CB 2.072 40.067 38.000 -0.007 0.000 1.251 240 I HN 0.567 nan 8.210 nan 0.000 0.424 241 C N 6.261 125.516 119.300 -0.076 0.000 2.408 241 C HA 0.669 5.122 4.460 -0.012 0.000 0.321 241 C C 0.022 174.981 174.990 -0.052 0.000 1.245 241 C CA -0.620 58.341 59.018 -0.095 0.000 1.523 241 C CB 1.148 28.828 27.740 -0.101 0.000 2.178 241 C HN 0.680 nan 8.230 nan 0.000 0.488 242 M N 2.122 121.657 119.600 -0.107 0.000 2.598 242 M HA 0.413 4.886 4.480 -0.012 0.000 0.317 242 M C -1.092 175.085 176.300 -0.205 0.000 1.179 242 M CA -0.115 55.062 55.300 -0.206 0.000 0.936 242 M CB 1.837 34.275 32.600 -0.270 0.000 1.713 242 M HN 0.620 nan 8.290 nan 0.000 0.460 243 D N 0.518 120.782 120.400 -0.227 0.000 2.421 243 D HA 0.341 4.973 4.640 -0.012 0.000 0.254 243 D C -0.097 176.133 176.300 -0.116 0.000 1.238 243 D CA -0.434 53.486 54.000 -0.133 0.000 0.919 243 D CB 1.042 41.808 40.800 -0.057 0.000 1.152 243 D HN 0.603 nan 8.370 nan 0.000 0.552 244 C N 2.914 122.167 119.300 -0.079 0.000 2.457 244 C HA 0.334 4.786 4.460 -0.012 0.000 0.278 244 C C 1.656 176.726 174.990 0.134 0.000 1.309 244 C CA 0.554 59.678 59.018 0.176 0.000 1.735 244 C CB -1.183 26.672 27.740 0.192 0.000 1.992 244 C HN 0.919 nan 8.230 nan 0.000 0.493 245 A N 0.230 123.074 122.820 0.040 0.000 2.687 245 A HA -0.091 4.222 4.320 -0.012 0.000 0.299 245 A C 1.354 178.972 177.584 0.056 0.000 1.497 245 A CA 1.000 53.056 52.037 0.033 0.000 0.751 245 A CB -1.595 17.396 19.000 -0.014 0.000 1.048 245 A HN 1.177 nan 8.150 nan 0.000 0.464 246 A N -0.391 122.473 122.820 0.073 0.000 2.139 246 A HA 0.034 4.347 4.320 -0.012 0.000 0.221 246 A C 2.336 180.069 177.584 0.250 0.000 1.159 246 A CA 2.288 54.382 52.037 0.096 0.000 0.662 246 A CB -0.610 18.386 19.000 -0.007 0.000 0.796 246 A HN 1.392 nan 8.150 nan 0.000 0.463 247 S N -0.011 115.810 115.700 0.202 0.000 2.383 247 S HA -0.103 4.360 4.470 -0.012 0.000 0.227 247 S C 1.560 176.278 174.600 0.197 0.000 1.026 247 S CA 1.086 59.427 58.200 0.236 0.000 0.981 247 S CB -0.233 63.068 63.200 0.169 0.000 0.818 247 S HN 0.611 nan 8.310 nan 0.000 0.472 248 E N 0.640 120.909 120.200 0.115 0.000 2.510 248 E HA -0.050 4.293 4.350 -0.012 0.000 0.202 248 E C 1.196 177.838 176.600 0.071 0.000 1.072 248 E CA 0.667 57.105 56.400 0.064 0.000 0.883 248 E CB -0.232 29.473 29.700 0.008 0.000 0.818 248 E HN 0.408 nan 8.360 nan 0.000 0.548 249 T N -0.845 113.796 114.554 0.145 0.000 3.399 249 T HA 0.070 4.413 4.350 -0.012 0.000 0.305 249 T C -1.334 173.506 174.700 0.233 0.000 0.983 249 T CA -0.481 61.708 62.100 0.147 0.000 0.967 249 T CB -0.287 68.640 68.868 0.100 0.000 1.186 249 T HN 0.075 nan 8.240 nan 0.000 0.504 250 Y N 1.308 121.631 120.300 0.039 0.000 2.331 250 Y HA 0.654 5.196 4.550 -0.012 0.000 0.334 250 Y C -1.275 174.532 175.900 -0.156 0.000 0.960 250 Y CA -1.270 56.722 58.100 -0.180 0.000 1.130 250 Y CB 1.283 39.636 38.460 -0.178 0.000 1.164 250 Y HN 0.038 nan 8.280 nan 0.000 0.458 251 D N 6.129 125.973 120.400 -0.928 0.000 2.542 251 D HA 0.079 4.712 4.640 -0.012 0.000 0.252 251 D C 0.536 176.221 176.300 -1.025 0.000 1.222 251 D CA -0.140 53.352 54.000 -0.848 0.000 0.895 251 D CB 1.468 42.032 40.800 -0.395 0.000 1.207 251 D HN 0.932 nan 8.370 nan 0.000 0.558 252 E N 3.417 122.971 120.200 -1.077 0.000 2.097 252 E HA -0.296 4.047 4.350 -0.012 0.000 0.196 252 E C 1.149 177.557 176.600 -0.321 0.000 1.000 252 E CA 1.220 57.291 56.400 -0.548 0.000 0.804 252 E CB -0.270 29.322 29.700 -0.180 0.000 0.740 252 E HN 0.429 nan 8.360 nan 0.000 0.454 253 K N 1.284 121.517 120.400 -0.278 0.000 2.207 253 K HA -0.225 4.087 4.320 -0.012 0.000 0.208 253 K C 1.776 178.245 176.600 -0.218 0.000 1.046 253 K CA 2.167 58.337 56.287 -0.195 0.000 0.929 253 K CB -0.278 32.121 32.500 -0.170 0.000 0.720 253 K HN 0.199 nan 8.250 nan 0.000 0.463 254 K N -0.138 120.080 120.400 -0.305 0.000 2.387 254 K HA 0.112 4.425 4.320 -0.012 0.000 0.197 254 K C 0.229 176.659 176.600 -0.284 0.000 1.127 254 K CA 0.018 56.118 56.287 -0.311 0.000 0.950 254 K CB 0.490 32.759 32.500 -0.385 0.000 1.017 254 K HN -0.012 nan 8.250 nan 0.000 0.519 255 Q N 1.214 120.797 119.800 -0.362 0.000 2.493 255 Q HA -0.194 4.138 4.340 -0.012 0.000 0.278 255 Q C -0.863 175.045 176.000 -0.154 0.000 1.216 255 Q CA 0.520 56.231 55.803 -0.154 0.000 0.875 255 Q CB -1.037 27.703 28.738 0.002 0.000 1.262 255 Q HN 0.474 nan 8.270 nan 0.000 0.468 256 Q N -0.294 119.284 119.800 -0.370 0.000 2.248 256 Q HA 0.484 4.817 4.340 -0.012 0.000 0.263 256 Q C -1.255 174.537 176.000 -0.346 0.000 1.007 256 Q CA -0.744 54.881 55.803 -0.297 0.000 0.877 256 Q CB 0.980 29.513 28.738 -0.342 0.000 1.315 256 Q HN 0.277 nan 8.270 nan 0.000 0.454 257 Y N 1.687 122.046 120.300 0.099 0.000 2.488 257 Y HA 0.241 4.784 4.550 -0.012 0.000 0.330 257 Y C -0.493 175.462 175.900 0.091 0.000 1.013 257 Y CA -0.725 57.439 58.100 0.106 0.000 1.304 257 Y CB 1.158 39.681 38.460 0.106 0.000 1.098 257 Y HN 0.685 nan 8.280 nan 0.000 0.498 258 N N 4.464 123.287 118.700 0.205 0.000 2.508 258 N HA 0.296 5.029 4.740 -0.012 0.000 0.253 258 N C -0.526 175.058 175.510 0.124 0.000 1.145 258 N CA -0.067 53.113 53.050 0.216 0.000 0.973 258 N CB 0.386 38.995 38.487 0.202 0.000 1.305 258 N HN 0.558 nan 8.380 nan 0.000 0.506 268 W N 1.842 123.160 121.300 0.030 0.000 2.968 268 W HA 0.693 5.346 4.660 -0.012 0.000 0.337 268 W C -1.144 175.407 176.519 0.054 0.000 1.060 268 W CA -0.894 56.474 57.345 0.037 0.000 1.240 268 W CB 0.960 30.432 29.460 0.020 0.000 1.370 268 W HN 0.497 nan 8.180 nan 0.000 0.459 269 V N 1.651 121.748 119.914 0.305 0.000 2.962 269 V HA 0.664 4.777 4.120 -0.012 0.000 0.313 269 V C 0.034 176.293 176.094 0.276 0.000 1.099 269 V CA -0.714 61.724 62.300 0.230 0.000 0.971 269 V CB 2.048 33.965 31.823 0.155 0.000 1.028 269 V HN 0.477 nan 8.190 nan 0.000 0.430 270 T N 0.899 115.586 114.554 0.221 0.000 2.922 270 T HA 0.663 5.006 4.350 -0.012 0.000 0.281 270 T C 1.239 176.118 174.700 0.298 0.000 1.005 270 T CA 0.424 62.682 62.100 0.262 0.000 0.982 270 T CB 1.676 70.622 68.868 0.130 0.000 1.158 270 T HN 0.917 nan 8.240 nan 0.000 0.566 271 A N 1.258 124.265 122.820 0.311 0.000 1.837 271 A HA -0.064 4.248 4.320 -0.012 0.000 0.216 271 A C 2.091 179.744 177.584 0.115 0.000 1.210 271 A CA 1.721 53.900 52.037 0.238 0.000 0.632 271 A CB -1.183 17.829 19.000 0.020 0.000 0.843 271 A HN 0.877 nan 8.150 nan 0.000 0.448 272 E N 0.024 120.252 120.200 0.046 0.000 2.219 272 E HA -0.202 4.140 4.350 -0.012 0.000 0.198 272 E C 1.775 178.379 176.600 0.007 0.000 0.998 272 E CA 1.262 57.676 56.400 0.024 0.000 0.818 272 E CB -0.339 29.368 29.700 0.012 0.000 0.741 272 E HN 0.767 nan 8.360 nan 0.000 0.477 273 Q N -0.337 119.473 119.800 0.017 0.000 2.322 273 Q HA 0.072 4.405 4.340 -0.012 0.000 0.203 273 Q C 1.410 177.362 176.000 -0.079 0.000 0.923 273 Q CA -0.072 55.724 55.803 -0.012 0.000 0.949 273 Q CB 0.370 29.125 28.738 0.030 0.000 1.039 273 Q HN 0.087 nan 8.270 nan 0.000 0.496 274 L N -1.178 119.969 121.223 -0.128 0.000 2.663 274 L HA 0.167 4.500 4.340 -0.012 0.000 0.218 274 L C 1.919 178.434 176.870 -0.591 0.000 1.043 274 L CA 0.621 55.230 54.840 -0.384 0.000 0.876 274 L CB 0.131 41.988 42.059 -0.337 0.000 1.263 274 L HN -0.089 nan 8.230 nan 0.000 0.486 275 R N -0.210 120.169 120.500 -0.201 0.000 2.293 275 R HA -0.112 4.220 4.340 -0.012 0.000 0.219 275 R C 1.331 177.565 176.300 -0.110 0.000 1.091 275 R CA 1.112 57.187 56.100 -0.043 0.000 1.004 275 R CB 0.053 30.433 30.300 0.133 0.000 0.865 275 R HN 0.420 nan 8.270 nan 0.000 0.469 276 E N -0.249 119.837 120.200 -0.189 0.000 2.014 276 E HA -0.081 4.261 4.350 -0.012 0.000 0.190 276 E C 1.908 178.356 176.600 -0.253 0.000 0.980 276 E CA 1.526 57.831 56.400 -0.159 0.000 0.807 276 E CB -0.672 28.951 29.700 -0.129 0.000 0.770 276 E HN 0.216 nan 8.360 nan 0.000 0.451 277 T N 1.669 115.959 114.554 -0.440 0.000 2.699 277 T HA -0.180 4.162 4.350 -0.012 0.000 0.268 277 T C 1.760 176.018 174.700 -0.736 0.000 1.036 277 T CA 1.416 63.082 62.100 -0.722 0.000 1.147 277 T CB -0.384 67.906 68.868 -0.964 0.000 0.862 277 T HN 0.105 nan 8.240 nan 0.000 0.446 278 Y N 0.846 120.838 120.300 -0.514 0.000 2.036 278 Y HA -0.156 4.386 4.550 -0.013 0.000 0.273 278 Y C 3.055 178.884 175.900 -0.119 0.000 1.135 278 Y CA -0.365 57.539 58.100 -0.326 0.000 1.106 278 Y CB -1.577 36.715 38.460 -0.281 0.000 0.976 278 Y HN 0.233 nan 8.280 nan 0.000 0.483 279 C N 0.424 119.776 119.300 0.086 0.000 2.385 279 C HA -0.267 4.186 4.460 -0.012 0.000 0.275 279 C C 2.751 177.822 174.990 0.135 0.000 1.199 279 C CA 1.439 60.511 59.018 0.091 0.000 1.782 279 C CB -1.021 26.743 27.740 0.040 0.000 2.068 279 C HN 0.530 nan 8.230 nan 0.000 0.471 280 K N -1.100 119.349 120.400 0.082 0.000 2.097 280 K HA -0.173 4.139 4.320 -0.012 0.000 0.206 280 K C 1.786 178.637 176.600 0.418 0.000 1.049 280 K CA 1.574 57.973 56.287 0.185 0.000 0.933 280 K CB -0.185 32.380 32.500 0.108 0.000 0.717 280 K HN 0.588 nan 8.250 nan 0.000 0.442 281 W N 0.048 121.452 121.300 0.173 0.000 2.518 281 W HA 0.112 4.765 4.660 -0.011 0.000 0.273 281 W C 2.002 178.645 176.519 0.206 0.000 1.247 281 W CA 0.221 57.709 57.345 0.238 0.000 1.288 281 W CB -0.565 28.998 29.460 0.172 0.000 1.107 281 W HN 0.042 nan 8.180 nan 0.000 0.586 282 A N -1.393 121.642 122.820 0.359 0.000 2.218 282 A HA -0.058 4.255 4.320 -0.012 0.000 0.209 282 A C 1.574 179.268 177.584 0.184 0.000 1.168 282 A CA 1.479 53.648 52.037 0.219 0.000 0.804 282 A CB -0.776 18.314 19.000 0.150 0.000 0.834 282 A HN 0.379 nan 8.150 nan 0.000 0.482 283 H N -0.701 118.439 119.070 0.117 0.000 2.516 283 H HA 0.092 4.640 4.556 -0.012 0.000 0.284 283 H C 0.977 176.312 175.328 0.011 0.000 0.999 283 H CA 1.313 57.396 56.048 0.058 0.000 1.303 283 H CB 0.337 30.130 29.762 0.051 0.000 1.452 283 H HN 0.300 nan 8.280 nan 0.000 0.530 284 D N -0.752 119.615 120.400 -0.056 0.000 2.277 284 D HA 0.000 4.633 4.640 -0.012 0.000 0.209 284 D C -0.322 175.680 176.300 -0.496 0.000 0.970 284 D CA 0.542 54.354 54.000 -0.312 0.000 0.874 284 D CB 0.421 41.062 40.800 -0.265 0.000 0.982 284 D HN 0.281 nan 8.370 nan 0.000 0.504 285 Y N 0.021 120.315 120.300 -0.009 0.000 2.587 285 Y HA 0.329 4.872 4.550 -0.013 0.000 0.337 285 Y C -1.817 174.064 175.900 -0.032 0.000 1.065 285 Y CA -2.456 55.621 58.100 -0.038 0.000 1.126 285 Y CB 1.265 39.687 38.460 -0.064 0.000 1.279 285 Y HN -0.255 nan 8.280 nan 0.000 0.489 286 P HA 0.205 nan 4.420 nan 0.000 0.218 286 P C -0.574 176.728 177.300 0.004 0.000 1.793 286 P CA 0.486 63.611 63.100 0.042 0.000 0.941 286 P CB -0.532 31.189 31.700 0.035 0.000 1.919 287 I N 1.967 122.556 120.570 0.033 0.000 2.278 287 I HA 0.000 4.163 4.170 -0.012 0.000 0.296 287 I C 1.728 177.803 176.117 -0.070 0.000 1.121 287 I CA -0.351 60.942 61.300 -0.013 0.000 1.267 287 I CB 1.298 39.336 38.000 0.064 0.000 1.447 287 I HN -0.024 nan 8.210 nan 0.000 0.509 288 V N 1.825 121.614 119.914 -0.208 0.000 3.649 288 V HA 0.222 4.335 4.120 -0.012 0.000 0.275 288 V C 0.589 176.622 176.094 -0.102 0.000 1.281 288 V CA 0.170 62.327 62.300 -0.238 0.000 1.143 288 V CB 0.010 31.396 31.823 -0.729 0.000 0.892 288 V HN 0.628 nan 8.190 nan 0.000 0.441 289 S N -0.088 115.544 115.700 -0.115 0.000 2.584 289 S HA 0.694 5.157 4.470 -0.012 0.000 0.280 289 S C -1.261 173.282 174.600 -0.096 0.000 1.162 289 S CA -0.576 57.606 58.200 -0.031 0.000 0.951 289 S CB 1.391 64.620 63.200 0.047 0.000 1.108 289 S HN 0.338 nan 8.310 nan 0.000 0.464 290 I N 3.489 123.981 120.570 -0.130 0.000 2.418 290 I HA 0.448 4.610 4.170 -0.012 0.000 0.287 290 I C -0.058 175.937 176.117 -0.203 0.000 1.008 290 I CA -0.540 60.617 61.300 -0.237 0.000 1.104 290 I CB 1.920 39.675 38.000 -0.408 0.000 1.264 290 I HN 0.622 nan 8.210 nan 0.000 0.438 291 E N 5.828 125.921 120.200 -0.178 0.000 2.191 291 E HA 0.137 4.480 4.350 -0.012 0.000 0.278 291 E C -0.797 175.736 176.600 -0.112 0.000 0.972 291 E CA -0.479 55.864 56.400 -0.095 0.000 0.804 291 E CB 0.849 30.521 29.700 -0.047 0.000 1.110 291 E HN 0.495 nan 8.360 nan 0.000 0.394 292 D N 4.513 124.910 120.400 -0.005 0.000 2.740 292 D HA -0.153 4.479 4.640 -0.012 0.000 0.231 292 D C -1.738 174.419 176.300 -0.239 0.000 1.194 292 D CA 0.341 54.359 54.000 0.030 0.000 0.673 292 D CB -0.413 40.443 40.800 0.093 0.000 0.995 292 D HN 0.493 nan 8.370 nan 0.000 0.411 293 P HA -0.168 nan 4.420 nan 0.000 0.222 293 P C 0.259 177.084 177.300 -0.792 0.000 1.147 293 P CA 1.351 63.980 63.100 -0.786 0.000 0.790 293 P CB 0.280 31.316 31.700 -1.107 0.000 0.780 294 Y N -1.251 118.751 120.300 -0.497 0.000 2.693 294 Y HA 0.367 4.910 4.550 -0.012 0.000 0.331 294 Y C 0.763 176.637 175.900 -0.044 0.000 1.092 294 Y CA -1.726 56.195 58.100 -0.298 0.000 1.131 294 Y CB -0.080 38.152 38.460 -0.381 0.000 1.318 294 Y HN -0.279 nan 8.280 nan 0.000 0.510 295 D N 0.472 120.997 120.400 0.208 0.000 2.382 295 D HA -0.028 4.604 4.640 -0.012 0.000 0.240 295 D C 0.401 176.800 176.300 0.165 0.000 1.146 295 D CA 0.217 54.280 54.000 0.106 0.000 0.897 295 D CB 1.077 41.719 40.800 -0.263 0.000 1.197 295 D HN 0.665 nan 8.370 nan 0.000 0.432 296 Q N 1.048 120.923 119.800 0.126 0.000 2.449 296 Q HA -0.169 4.164 4.340 -0.012 0.000 0.214 296 Q C 0.202 176.099 176.000 -0.171 0.000 0.986 296 Q CA 1.070 56.898 55.803 0.042 0.000 0.893 296 Q CB 0.241 29.039 28.738 0.101 0.000 0.940 296 Q HN 0.415 nan 8.270 nan 0.000 0.477 297 D N -0.705 119.598 120.400 -0.162 0.000 2.520 297 D HA -0.013 4.619 4.640 -0.012 0.000 0.223 297 D C -0.222 175.916 176.300 -0.270 0.000 1.186 297 D CA 0.089 53.904 54.000 -0.308 0.000 0.821 297 D CB 0.358 41.188 40.800 0.050 0.000 1.072 297 D HN 0.018 nan 8.370 nan 0.000 0.518 298 D N 0.433 120.748 120.400 -0.141 0.000 2.982 298 D HA 0.002 4.634 4.640 -0.012 0.000 0.238 298 D C 1.135 177.484 176.300 0.082 0.000 1.168 298 D CA -0.223 53.752 54.000 -0.041 0.000 0.947 298 D CB -0.631 40.090 40.800 -0.132 0.000 1.147 298 D HN -0.030 nan 8.370 nan 0.000 0.450 299 F N 1.330 121.365 119.950 0.142 0.000 2.045 299 F HA -0.323 4.197 4.527 -0.012 0.000 0.297 299 F C 2.639 178.516 175.800 0.129 0.000 1.114 299 F CA 1.561 59.641 58.000 0.133 0.000 1.207 299 F CB -0.975 38.051 39.000 0.044 0.000 0.964 299 F HN 0.283 nan 8.300 nan 0.000 0.486 300 A N 0.363 123.339 122.820 0.259 0.000 1.903 300 A HA -0.212 4.100 4.320 -0.012 0.000 0.219 300 A C 2.543 180.147 177.584 0.034 0.000 1.191 300 A CA 2.280 54.388 52.037 0.119 0.000 0.638 300 A CB -1.709 17.329 19.000 0.063 0.000 0.823 300 A HN 0.473 nan 8.150 nan 0.000 0.451 301 G N -2.361 106.380 108.800 -0.098 0.000 2.421 301 G HA2 -0.053 3.899 3.960 -0.012 0.000 0.217 301 G HA3 -0.053 3.899 3.960 -0.012 0.000 0.217 301 G C 1.365 176.175 174.900 -0.150 0.000 1.143 301 G CA 0.844 45.692 45.100 -0.420 0.000 0.784 301 G HN 0.395 nan 8.290 nan 0.000 0.541 302 F N 1.872 121.836 119.950 0.023 0.000 2.075 302 F HA 0.028 4.548 4.527 -0.012 0.000 0.297 302 F C 2.966 178.840 175.800 0.124 0.000 1.113 302 F CA 1.469 59.577 58.000 0.178 0.000 1.218 302 F CB -0.180 38.871 39.000 0.085 0.000 0.984 302 F HN 0.218 nan 8.300 nan 0.000 0.472 303 A N -0.471 122.537 122.820 0.313 0.000 2.067 303 A HA 0.018 4.331 4.320 -0.012 0.000 0.219 303 A C 2.394 180.059 177.584 0.134 0.000 1.158 303 A CA 1.418 53.573 52.037 0.196 0.000 0.661 303 A CB -1.516 17.584 19.000 0.167 0.000 0.801 303 A HN 0.434 nan 8.150 nan 0.000 0.452 304 G N -0.573 108.299 108.800 0.119 0.000 2.448 304 G HA2 -0.007 3.946 3.960 -0.012 0.000 0.218 304 G HA3 -0.007 3.946 3.960 -0.012 0.000 0.218 304 G C 1.272 176.236 174.900 0.107 0.000 1.135 304 G CA 1.100 46.251 45.100 0.085 0.000 0.784 304 G HN 0.490 nan 8.290 nan 0.000 0.543 305 I N 0.120 120.783 120.570 0.155 0.000 3.783 305 I HA 0.197 4.360 4.170 -0.012 0.000 0.310 305 I C 2.329 178.488 176.117 0.071 0.000 1.274 305 I CA 0.766 62.149 61.300 0.138 0.000 1.294 305 I CB 0.209 38.323 38.000 0.191 0.000 1.051 305 I HN -0.032 nan 8.210 nan 0.000 0.435 306 T N -0.127 114.475 114.554 0.080 0.000 2.809 306 T HA -0.113 4.229 4.350 -0.012 0.000 0.260 306 T C 1.717 176.439 174.700 0.038 0.000 1.039 306 T CA 1.496 63.622 62.100 0.044 0.000 1.141 306 T CB -0.069 68.828 68.868 0.048 0.000 0.869 306 T HN 0.414 nan 8.240 nan 0.000 0.437 307 E N 0.622 120.853 120.200 0.052 0.000 2.285 307 E HA 0.043 4.386 4.350 -0.012 0.000 0.194 307 E C 2.212 178.839 176.600 0.046 0.000 0.997 307 E CA 0.589 57.017 56.400 0.046 0.000 0.845 307 E CB -0.073 29.656 29.700 0.049 0.000 0.782 307 E HN 0.437 nan 8.360 nan 0.000 0.491 308 A N 1.068 123.919 122.820 0.051 0.000 1.841 308 A HA -0.104 4.208 4.320 -0.012 0.000 0.214 308 A C 1.978 179.592 177.584 0.049 0.000 1.195 308 A CA 1.004 53.071 52.037 0.050 0.000 0.611 308 A CB -0.537 18.498 19.000 0.059 0.000 0.835 308 A HN 0.307 nan 8.150 nan 0.000 0.443 309 L N -0.268 120.983 121.223 0.047 0.000 2.612 309 L HA 0.087 4.420 4.340 -0.012 0.000 0.230 309 L C 0.976 177.875 176.870 0.049 0.000 1.140 309 L CA -0.172 54.696 54.840 0.047 0.000 0.896 309 L CB -0.514 41.564 42.059 0.031 0.000 1.065 309 L HN 0.299 nan 8.230 nan 0.000 0.447 310 K N 1.040 121.467 120.400 0.045 0.000 2.561 310 K HA 0.040 4.353 4.320 -0.012 0.000 0.280 310 K C 1.310 177.945 176.600 0.059 0.000 0.975 310 K CA 1.053 57.368 56.287 0.046 0.000 1.024 310 K CB 0.342 32.866 32.500 0.040 0.000 0.883 310 K HN 0.252 nan 8.250 nan 0.000 0.496 311 G N 3.149 111.991 108.800 0.070 0.000 2.304 311 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.252 311 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.252 311 G C 0.964 175.926 174.900 0.103 0.000 1.014 311 G CA 0.780 45.928 45.100 0.080 0.000 0.619 311 G HN 0.696 nan 8.290 nan 0.000 0.525 312 K N -0.859 119.600 120.400 0.098 0.000 2.344 312 K HA 0.243 4.556 4.320 -0.012 0.000 0.200 312 K C -0.043 176.624 176.600 0.111 0.000 1.132 312 K CA 1.154 57.502 56.287 0.102 0.000 0.935 312 K CB 0.810 33.359 32.500 0.082 0.000 1.089 312 K HN 0.272 nan 8.250 nan 0.000 0.496 313 T N 2.113 116.723 114.554 0.093 0.000 2.965 313 T HA 0.123 4.466 4.350 -0.012 0.000 0.306 313 T C -1.104 173.635 174.700 0.065 0.000 0.991 313 T CA -0.736 61.409 62.100 0.076 0.000 1.001 313 T CB 1.643 70.524 68.868 0.023 0.000 0.984 313 T HN 0.167 nan 8.240 nan 0.000 0.446 314 Q N 3.339 123.208 119.800 0.116 0.000 2.392 314 Q HA 0.418 4.751 4.340 -0.012 0.000 0.262 314 Q C -0.648 175.340 176.000 -0.019 0.000 1.003 314 Q CA -0.428 55.408 55.803 0.055 0.000 0.888 314 Q CB 0.660 29.457 28.738 0.098 0.000 1.260 314 Q HN 0.411 nan 8.270 nan 0.000 0.435 315 I N 3.373 123.901 120.570 -0.070 0.000 2.330 315 I HA 0.227 4.390 4.170 -0.012 0.000 0.289 315 I C -0.528 175.546 176.117 -0.071 0.000 1.001 315 I CA -0.841 60.413 61.300 -0.076 0.000 1.193 315 I CB 1.252 39.227 38.000 -0.042 0.000 1.345 315 I HN 0.539 nan 8.210 nan 0.000 0.461 316 V N 5.711 125.603 119.914 -0.038 0.000 2.406 316 V HA 0.507 4.619 4.120 -0.012 0.000 0.272 316 V C 0.918 177.049 176.094 0.062 0.000 1.043 316 V CA -0.599 61.690 62.300 -0.017 0.000 0.915 316 V CB 1.292 33.107 31.823 -0.013 0.000 0.988 316 V HN 0.890 nan 8.190 nan 0.000 0.466 317 G N 2.253 111.073 108.800 0.033 0.000 2.353 317 G HA2 0.456 4.409 3.960 -0.012 0.000 0.284 317 G HA3 0.456 4.409 3.960 -0.012 0.000 0.284 317 G C -0.114 174.822 174.900 0.059 0.000 1.172 317 G CA -0.010 45.116 45.100 0.043 0.000 0.854 317 G HN 0.802 nan 8.290 nan 0.000 0.485 318 D N 0.059 120.501 120.400 0.070 0.000 3.001 318 D HA -0.013 4.620 4.640 -0.012 0.000 0.183 318 D C 1.228 177.567 176.300 0.066 0.000 1.502 318 D CA -0.001 54.039 54.000 0.068 0.000 1.490 318 D CB 0.194 41.036 40.800 0.070 0.000 1.274 318 D HN 0.188 nan 8.370 nan 0.000 0.269 319 D N 0.389 120.839 120.400 0.083 0.000 2.378 319 D HA -0.004 4.629 4.640 -0.012 0.000 0.227 319 D C 1.713 178.046 176.300 0.056 0.000 1.012 319 D CA 0.205 54.258 54.000 0.090 0.000 0.905 319 D CB 0.631 41.494 40.800 0.105 0.000 0.895 319 D HN 0.209 nan 8.370 nan 0.000 0.532 320 L N 0.302 121.509 121.223 -0.028 0.000 2.200 320 L HA -0.004 4.329 4.340 -0.012 0.000 0.200 320 L C 2.203 178.986 176.870 -0.146 0.000 1.072 320 L CA 1.417 56.124 54.840 -0.221 0.000 0.787 320 L CB -0.561 41.124 42.059 -0.624 0.000 0.957 320 L HN -0.023 nan 8.230 nan 0.000 0.459 321 T N -4.483 110.033 114.554 -0.062 0.000 3.044 321 T HA 0.067 4.409 4.350 -0.012 0.000 0.255 321 T C 1.037 175.744 174.700 0.012 0.000 1.073 321 T CA 0.518 62.615 62.100 -0.005 0.000 1.125 321 T CB -0.429 68.486 68.868 0.078 0.000 0.908 321 T HN 0.048 nan 8.240 nan 0.000 0.480 322 V N 2.266 122.207 119.914 0.045 0.000 4.614 322 V HA -0.276 3.836 4.120 -0.012 0.000 0.246 322 V C 0.913 177.044 176.094 0.062 0.000 0.564 322 V CA 1.032 63.379 62.300 0.078 0.000 0.790 322 V CB -3.307 28.603 31.823 0.146 0.000 0.747 322 V HN 0.865 nan 8.190 nan 0.000 1.119 323 T N -0.724 113.860 114.554 0.049 0.000 3.799 323 T HA -0.283 4.060 4.350 -0.012 0.000 0.358 323 T C 0.235 174.949 174.700 0.023 0.000 0.759 323 T CA 1.424 63.547 62.100 0.037 0.000 1.869 323 T CB -1.168 67.724 68.868 0.040 0.000 1.837 323 T HN 0.945 nan 8.240 nan 0.000 0.762 324 N N 0.269 118.976 118.700 0.012 0.000 2.419 324 N HA 0.369 5.102 4.740 -0.012 0.000 0.277 324 N C 1.178 176.668 175.510 -0.034 0.000 1.006 324 N CA -0.178 52.871 53.050 -0.002 0.000 0.923 324 N CB 1.356 39.840 38.487 -0.005 0.000 1.140 324 N HN 0.066 nan 8.380 nan 0.000 0.488 325 T N 2.567 117.102 114.554 -0.032 0.000 2.607 325 T HA -0.182 4.161 4.350 -0.012 0.000 0.267 325 T C 1.129 175.790 174.700 -0.066 0.000 1.049 325 T CA 1.645 63.714 62.100 -0.051 0.000 1.162 325 T CB -0.156 68.688 68.868 -0.041 0.000 0.863 325 T HN 0.628 nan 8.240 nan 0.000 0.424 326 E N 0.500 120.665 120.200 -0.059 0.000 2.051 326 E HA -0.097 4.246 4.350 -0.012 0.000 0.192 326 E C 2.692 179.236 176.600 -0.093 0.000 0.991 326 E CA 0.667 57.025 56.400 -0.070 0.000 0.799 326 E CB -0.102 29.563 29.700 -0.058 0.000 0.748 326 E HN 0.249 nan 8.360 nan 0.000 0.449 327 R N 0.540 120.969 120.500 -0.119 0.000 2.096 327 R HA -0.102 4.231 4.340 -0.012 0.000 0.235 327 R C 2.373 178.641 176.300 -0.052 0.000 1.127 327 R CA 0.927 56.949 56.100 -0.130 0.000 0.968 327 R CB -0.383 29.792 30.300 -0.207 0.000 0.861 327 R HN 0.279 nan 8.270 nan 0.000 0.440 328 I N 0.826 121.360 120.570 -0.060 0.000 2.226 328 I HA -0.278 3.884 4.170 -0.012 0.000 0.245 328 I C 2.249 178.298 176.117 -0.115 0.000 1.100 328 I CA 1.375 62.631 61.300 -0.073 0.000 1.374 328 I CB -0.196 37.724 38.000 -0.134 0.000 1.057 328 I HN 0.121 nan 8.210 nan 0.000 0.413 329 K N 0.286 120.618 120.400 -0.115 0.000 2.148 329 K HA -0.107 4.205 4.320 -0.012 0.000 0.204 329 K C 2.125 178.683 176.600 -0.070 0.000 1.050 329 K CA 1.257 57.476 56.287 -0.114 0.000 0.942 329 K CB -0.076 32.363 32.500 -0.102 0.000 0.724 329 K HN 0.333 nan 8.250 nan 0.000 0.446 330 M N 0.071 119.637 119.600 -0.057 0.000 2.175 330 M HA -0.114 4.359 4.480 -0.012 0.000 0.264 330 M C 2.386 178.693 176.300 0.012 0.000 1.063 330 M CA 1.354 56.610 55.300 -0.074 0.000 1.119 330 M CB -0.267 32.258 32.600 -0.125 0.000 1.377 330 M HN 0.163 nan 8.290 nan 0.000 0.415 331 A N 0.761 123.653 122.820 0.120 0.000 1.897 331 A HA -0.085 4.228 4.320 -0.012 0.000 0.215 331 A C 2.035 179.831 177.584 0.353 0.000 1.181 331 A CA 1.211 53.408 52.037 0.268 0.000 0.620 331 A CB -0.791 18.431 19.000 0.370 0.000 0.821 331 A HN 0.432 nan 8.150 nan 0.000 0.443 332 I N -0.396 120.316 120.570 0.238 0.000 2.208 332 I HA -0.255 3.908 4.170 -0.012 0.000 0.245 332 I C 2.620 178.826 176.117 0.148 0.000 1.097 332 I CA 1.728 63.139 61.300 0.186 0.000 1.363 332 I CB -0.318 37.569 38.000 -0.189 0.000 1.051 332 I HN 0.473 nan 8.210 nan 0.000 0.413 333 E N 1.989 122.225 120.200 0.061 0.000 2.047 333 E HA -0.216 4.127 4.350 -0.012 0.000 0.191 333 E C 1.693 178.326 176.600 0.055 0.000 0.987 333 E CA 1.310 57.728 56.400 0.031 0.000 0.799 333 E CB 0.087 29.774 29.700 -0.021 0.000 0.752 333 E HN 0.486 nan 8.360 nan 0.000 0.449 334 K N 0.571 121.010 120.400 0.066 0.000 2.458 334 K HA 0.060 4.373 4.320 -0.012 0.000 0.194 334 K C 0.001 176.680 176.600 0.131 0.000 1.024 334 K CA 0.010 56.343 56.287 0.076 0.000 1.108 334 K CB 0.170 32.700 32.500 0.050 0.000 0.846 334 K HN 0.052 nan 8.250 nan 0.000 0.518 335 K N -0.202 120.302 120.400 0.173 0.000 3.071 335 K HA -0.247 4.065 4.320 -0.012 0.000 0.262 335 K C 0.696 177.383 176.600 0.146 0.000 0.977 335 K CA 0.268 56.661 56.287 0.176 0.000 0.721 335 K CB -1.567 31.008 32.500 0.125 0.000 1.293 335 K HN 0.377 nan 8.250 nan 0.000 0.475 336 A N -0.387 122.541 122.820 0.179 0.000 2.119 336 A HA 0.049 4.361 4.320 -0.012 0.000 0.217 336 A C 1.043 178.709 177.584 0.136 0.000 1.153 336 A CA 1.188 53.337 52.037 0.186 0.000 0.692 336 A CB -0.400 18.697 19.000 0.162 0.000 0.799 336 A HN 0.876 nan 8.150 nan 0.000 0.458 337 C N -3.947 115.295 119.300 -0.096 0.000 3.216 337 C HA 0.623 5.075 4.460 -0.012 0.000 0.346 337 C C -0.354 174.098 174.990 -0.896 0.000 1.384 337 C CA -0.283 58.548 59.018 -0.310 0.000 1.208 337 C CB 0.958 28.534 27.740 -0.274 0.000 1.483 337 C HN 0.429 nan 8.230 nan 0.000 0.453 338 N N -0.078 118.089 118.700 -0.888 0.000 2.118 338 N HA 0.338 5.071 4.740 -0.012 0.000 0.226 338 N C -0.412 174.635 175.510 -0.771 0.000 1.305 338 N CA 0.310 52.689 53.050 -1.119 0.000 0.890 338 N CB 0.787 39.008 38.487 -0.443 0.000 1.118 338 N HN 0.907 nan 8.380 nan 0.000 0.511 339 S N 0.532 115.887 115.700 -0.574 0.000 2.594 339 S HA 0.570 5.032 4.470 -0.012 0.000 0.296 339 S C -1.731 172.852 174.600 -0.028 0.000 1.124 339 S CA -0.806 57.288 58.200 -0.176 0.000 1.011 339 S CB 0.634 63.756 63.200 -0.129 0.000 1.016 339 S HN 0.260 nan 8.310 nan 0.000 0.485 340 L N 5.650 126.990 121.223 0.196 0.000 2.272 340 L HA 0.672 5.005 4.340 -0.012 0.000 0.289 340 L C -0.919 176.013 176.870 0.104 0.000 1.032 340 L CA -0.551 54.430 54.840 0.236 0.000 0.810 340 L CB 1.144 43.404 42.059 0.335 0.000 1.205 340 L HN 0.704 nan 8.230 nan 0.000 0.422 341 L N 5.730 127.001 121.223 0.080 0.000 2.313 341 L HA 0.373 4.705 4.340 -0.012 0.000 0.282 341 L C -0.797 176.109 176.870 0.061 0.000 1.092 341 L CA 0.020 54.892 54.840 0.054 0.000 0.831 341 L CB 0.970 43.061 42.059 0.054 0.000 1.159 341 L HN 0.700 nan 8.230 nan 0.000 0.442 342 L N 6.299 127.551 121.223 0.049 0.000 2.259 342 L HA 0.401 4.733 4.340 -0.012 0.000 0.288 342 L C -0.571 176.332 176.870 0.055 0.000 1.051 342 L CA 0.117 54.987 54.840 0.050 0.000 0.824 342 L CB 0.216 42.300 42.059 0.042 0.000 1.206 342 L HN 0.552 nan 8.230 nan 0.000 0.429 343 K N 6.520 126.954 120.400 0.056 0.000 2.404 343 K HA 0.274 4.587 4.320 -0.012 0.000 0.257 343 K C 1.353 177.978 176.600 0.041 0.000 1.026 343 K CA -0.278 56.044 56.287 0.058 0.000 0.951 343 K CB 1.152 33.689 32.500 0.061 0.000 1.203 343 K HN 0.736 nan 8.250 nan 0.000 0.446 344 I N 0.385 120.977 120.570 0.037 0.000 2.248 344 I HA -0.346 3.817 4.170 -0.012 0.000 0.248 344 I C 1.702 177.816 176.117 -0.005 0.000 1.107 344 I CA 1.564 62.871 61.300 0.012 0.000 1.373 344 I CB -0.318 37.675 38.000 -0.011 0.000 1.055 344 I HN 0.561 nan 8.210 nan 0.000 0.418 345 N N 1.468 120.167 118.700 -0.001 0.000 2.515 345 N HA -0.177 4.555 4.740 -0.012 0.000 0.185 345 N C 1.547 177.060 175.510 0.006 0.000 1.109 345 N CA 0.840 53.885 53.050 -0.007 0.000 0.903 345 N CB -0.260 38.221 38.487 -0.010 0.000 0.969 345 N HN 0.661 nan 8.380 nan 0.000 0.450 346 Q N -0.431 119.380 119.800 0.019 0.000 2.331 346 Q HA 0.071 4.404 4.340 -0.012 0.000 0.203 346 Q C 1.304 177.321 176.000 0.027 0.000 0.944 346 Q CA 0.480 56.301 55.803 0.029 0.000 0.892 346 Q CB 0.246 29.010 28.738 0.043 0.000 0.983 346 Q HN 0.339 nan 8.270 nan 0.000 0.482 347 I N -1.745 118.835 120.570 0.017 0.000 2.947 347 I HA 0.179 4.342 4.170 -0.012 0.000 0.263 347 I C 1.272 177.391 176.117 0.002 0.000 1.130 347 I CA 1.831 63.138 61.300 0.012 0.000 1.448 347 I CB 0.603 38.608 38.000 0.008 0.000 1.222 347 I HN 0.180 nan 8.210 nan 0.000 0.453 348 G N -0.174 108.621 108.800 -0.008 0.000 2.481 348 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.200 348 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.200 348 G C 0.541 175.425 174.900 -0.027 0.000 1.012 348 G CA 0.297 45.387 45.100 -0.017 0.000 0.676 348 G HN 0.759 nan 8.290 nan 0.000 0.488 349 T N -1.587 112.954 114.554 -0.022 0.000 2.883 349 T HA 0.719 5.062 4.350 -0.012 0.000 0.296 349 T C 1.063 175.752 174.700 -0.017 0.000 1.117 349 T CA -0.328 61.758 62.100 -0.025 0.000 1.006 349 T CB 1.704 70.564 68.868 -0.014 0.000 1.191 349 T HN 0.115 nan 8.240 nan 0.000 0.508 350 I N 0.828 121.392 120.570 -0.010 0.000 2.500 350 I HA -0.033 4.130 4.170 -0.012 0.000 0.252 350 I C 2.594 178.728 176.117 0.028 0.000 1.142 350 I CA 0.901 62.215 61.300 0.025 0.000 1.451 350 I CB -1.636 36.407 38.000 0.070 0.000 1.093 350 I HN 0.705 nan 8.210 nan 0.000 0.430 351 S N 0.721 116.430 115.700 0.015 0.000 2.368 351 S HA -0.181 4.282 4.470 -0.012 0.000 0.225 351 S C 1.855 176.453 174.600 -0.005 0.000 1.030 351 S CA 1.301 59.503 58.200 0.003 0.000 0.999 351 S CB -0.153 63.047 63.200 -0.001 0.000 0.844 351 S HN 0.505 nan 8.310 nan 0.000 0.459 352 E N 1.066 121.263 120.200 -0.005 0.000 2.107 352 E HA -0.014 4.329 4.350 -0.012 0.000 0.191 352 E C 2.331 178.927 176.600 -0.008 0.000 0.982 352 E CA 0.815 57.209 56.400 -0.011 0.000 0.809 352 E CB -0.210 29.484 29.700 -0.010 0.000 0.756 352 E HN 0.493 nan 8.360 nan 0.000 0.459 353 A N 1.286 124.107 122.820 0.003 0.000 1.877 353 A HA -0.162 4.150 4.320 -0.012 0.000 0.216 353 A C 2.164 179.754 177.584 0.009 0.000 1.186 353 A CA 1.052 53.096 52.037 0.012 0.000 0.620 353 A CB -0.537 18.480 19.000 0.028 0.000 0.822 353 A HN 0.133 nan 8.150 nan 0.000 0.443 354 I N -0.333 120.243 120.570 0.011 0.000 2.394 354 I HA -0.239 3.924 4.170 -0.012 0.000 0.251 354 I C 2.903 179.009 176.117 -0.019 0.000 1.136 354 I CA 0.873 62.173 61.300 0.001 0.000 1.425 354 I CB -0.270 37.730 38.000 -0.001 0.000 1.079 354 I HN 0.368 nan 8.210 nan 0.000 0.425 355 A N 0.052 122.858 122.820 -0.025 0.000 1.898 355 A HA -0.171 4.142 4.320 -0.012 0.000 0.216 355 A C 2.474 180.025 177.584 -0.054 0.000 1.181 355 A CA 2.030 54.044 52.037 -0.039 0.000 0.620 355 A CB -0.599 18.379 19.000 -0.037 0.000 0.819 355 A HN 0.364 nan 8.150 nan 0.000 0.442 356 S N -0.531 115.140 115.700 -0.047 0.000 2.402 356 S HA -0.111 4.351 4.470 -0.012 0.000 0.229 356 S C 2.286 176.845 174.600 -0.069 0.000 1.021 356 S CA 1.322 59.483 58.200 -0.066 0.000 0.974 356 S CB -0.260 62.914 63.200 -0.043 0.000 0.800 356 S HN 0.710 nan 8.310 nan 0.000 0.484 357 S N 1.395 117.073 115.700 -0.037 0.000 2.368 357 S HA -0.058 4.405 4.470 -0.012 0.000 0.224 357 S C 1.792 176.368 174.600 -0.041 0.000 1.029 357 S CA 1.036 59.223 58.200 -0.022 0.000 0.988 357 S CB -0.166 63.032 63.200 -0.003 0.000 0.838 357 S HN 0.429 nan 8.310 nan 0.000 0.462 358 K N 0.448 120.819 120.400 -0.049 0.000 2.057 358 K HA -0.048 4.265 4.320 -0.012 0.000 0.206 358 K C 2.106 178.655 176.600 -0.086 0.000 1.050 358 K CA 1.333 57.587 56.287 -0.055 0.000 0.935 358 K CB -0.458 32.011 32.500 -0.050 0.000 0.715 358 K HN 0.322 nan 8.250 nan 0.000 0.439 359 L N 1.370 122.523 121.223 -0.116 0.000 2.012 359 L HA -0.220 4.113 4.340 -0.012 0.000 0.210 359 L C 2.104 178.821 176.870 -0.255 0.000 1.073 359 L CA 1.781 56.520 54.840 -0.169 0.000 0.748 359 L CB -0.575 41.373 42.059 -0.184 0.000 0.891 359 L HN 0.196 nan 8.230 nan 0.000 0.431 360 C N -0.660 118.468 119.300 -0.286 0.000 2.453 360 C HA -0.136 4.317 4.460 -0.012 0.000 0.277 360 C C 2.748 177.648 174.990 -0.151 0.000 1.262 360 C CA 1.134 59.905 59.018 -0.413 0.000 1.718 360 C CB -0.802 26.803 27.740 -0.225 0.000 2.031 360 C HN 0.590 nan 8.230 nan 0.000 0.480 361 M N 0.228 119.804 119.600 -0.039 0.000 2.229 361 M HA -0.153 4.319 4.480 -0.012 0.000 0.264 361 M C 1.975 178.274 176.300 -0.001 0.000 1.063 361 M CA 1.498 56.815 55.300 0.027 0.000 1.114 361 M CB -0.567 32.044 32.600 0.018 0.000 1.387 361 M HN 0.465 nan 8.290 nan 0.000 0.420 362 E N 0.373 120.540 120.200 -0.054 0.000 2.338 362 E HA -0.120 4.223 4.350 -0.012 0.000 0.197 362 E C 0.335 176.908 176.600 -0.045 0.000 1.007 362 E CA 0.673 57.042 56.400 -0.050 0.000 0.849 362 E CB -0.012 29.645 29.700 -0.071 0.000 0.774 362 E HN 0.486 nan 8.360 nan 0.000 0.506 363 N N -0.902 117.753 118.700 -0.076 0.000 2.321 363 N HA 0.139 4.872 4.740 -0.012 0.000 0.242 363 N C 0.301 175.907 175.510 0.160 0.000 1.141 363 N CA 0.510 53.540 53.050 -0.032 0.000 0.864 363 N CB 1.367 39.730 38.487 -0.206 0.000 1.100 363 N HN 0.163 nan 8.380 nan 0.000 0.510 364 G N -0.749 108.141 108.800 0.149 0.000 2.212 364 G HA2 -0.285 3.667 3.960 -0.012 0.000 0.266 364 G HA3 -0.285 3.667 3.960 -0.012 0.000 0.266 364 G C -0.125 174.959 174.900 0.307 0.000 0.978 364 G CA -0.136 45.084 45.100 0.199 0.000 0.632 364 G HN 0.242 nan 8.290 nan 0.000 0.537 365 W N 1.911 123.220 121.300 0.014 0.000 2.126 365 W HA 0.588 5.241 4.660 -0.012 0.000 0.346 365 W C 1.155 177.683 176.519 0.015 0.000 1.279 365 W CA -0.101 57.253 57.345 0.015 0.000 1.259 365 W CB 0.560 30.021 29.460 0.002 0.000 1.133 365 W HN 0.565 nan 8.180 nan 0.000 0.592 366 S N 0.134 115.961 115.700 0.211 0.000 2.690 366 S HA 0.840 5.303 4.470 -0.012 0.000 0.291 366 S C -1.106 173.518 174.600 0.040 0.000 1.138 366 S CA -0.958 57.282 58.200 0.068 0.000 1.013 366 S CB 1.740 64.843 63.200 -0.161 0.000 1.053 366 S HN 0.205 nan 8.310 nan 0.000 0.539 367 V N 2.202 122.090 119.914 -0.043 0.000 2.531 367 V HA 0.475 4.588 4.120 -0.012 0.000 0.301 367 V C -0.640 175.396 176.094 -0.096 0.000 1.034 367 V CA -0.552 61.736 62.300 -0.020 0.000 0.865 367 V CB 1.617 33.450 31.823 0.017 0.000 0.995 367 V HN 1.014 nan 8.190 nan 0.000 0.424 368 M N 5.701 125.261 119.600 -0.067 0.000 2.036 368 M HA 0.504 4.977 4.480 -0.012 0.000 0.337 368 M C -1.070 175.212 176.300 -0.030 0.000 1.012 368 M CA -0.486 54.768 55.300 -0.077 0.000 0.962 368 M CB 1.165 33.726 32.600 -0.065 0.000 1.423 368 M HN 0.478 nan 8.290 nan 0.000 0.405 369 V N 4.425 124.320 119.914 -0.031 0.000 2.572 369 V HA 0.290 4.402 4.120 -0.012 0.000 0.291 369 V C 0.332 176.419 176.094 -0.012 0.000 1.039 369 V CA 0.077 62.375 62.300 -0.003 0.000 1.055 369 V CB 0.820 32.644 31.823 0.002 0.000 0.969 369 V HN 0.955 nan 8.190 nan 0.000 0.482 370 S N 3.615 119.330 115.700 0.025 0.000 2.667 370 S HA 0.646 5.109 4.470 -0.012 0.000 0.292 370 S C -0.408 174.275 174.600 0.138 0.000 1.126 370 S CA -0.889 57.328 58.200 0.029 0.000 0.881 370 S CB 1.696 64.940 63.200 0.073 0.000 1.132 370 S HN 0.908 nan 8.310 nan 0.000 0.492 371 H N 0.139 119.231 119.070 0.037 0.000 2.469 371 H HA 0.766 5.315 4.556 -0.013 0.000 0.289 371 H C -0.330 175.021 175.328 0.038 0.000 1.595 371 H CA -1.250 54.822 56.048 0.039 0.000 1.536 371 H CB 0.450 30.235 29.762 0.038 0.000 1.726 371 H HN 0.371 nan 8.280 nan 0.000 0.794 372 R N -0.529 119.968 120.500 -0.006 0.000 2.867 372 R HA 0.134 4.467 4.340 -0.012 0.000 0.268 372 R C 0.955 177.089 176.300 -0.277 0.000 1.014 372 R CA -0.609 55.429 56.100 -0.103 0.000 0.946 372 R CB 1.479 31.766 30.300 -0.022 0.000 1.208 372 R HN 0.794 nan 8.270 nan 0.000 0.477 373 S N 0.429 116.022 115.700 -0.179 0.000 2.372 373 S HA -0.121 4.342 4.470 -0.012 0.000 0.227 373 S C 0.828 175.350 174.600 -0.129 0.000 1.044 373 S CA 1.852 59.961 58.200 -0.151 0.000 1.050 373 S CB -0.196 62.989 63.200 -0.025 0.000 0.901 373 S HN 0.690 nan 8.310 nan 0.000 0.447 374 G N 2.047 110.798 108.800 -0.082 0.000 2.504 374 G HA2 0.519 4.472 3.960 -0.012 0.000 0.326 374 G HA3 0.519 4.472 3.960 -0.012 0.000 0.326 374 G C -0.502 174.371 174.900 -0.046 0.000 1.073 374 G CA -0.479 44.587 45.100 -0.057 0.000 1.030 374 G HN 0.275 nan 8.290 nan 0.000 0.448 375 E N 0.396 120.574 120.200 -0.037 0.000 2.405 375 E HA 0.696 5.038 4.350 -0.012 0.000 0.249 375 E C 0.493 177.096 176.600 0.004 0.000 1.028 375 E CA -0.365 56.033 56.400 -0.003 0.000 0.897 375 E CB 2.010 31.725 29.700 0.025 0.000 1.262 375 E HN 0.584 nan 8.360 nan 0.000 0.442 376 T N -2.862 111.705 114.554 0.022 0.000 2.696 376 T HA 0.193 4.535 4.350 -0.012 0.000 0.291 376 T C 0.573 175.295 174.700 0.036 0.000 1.095 376 T CA -0.671 61.441 62.100 0.020 0.000 1.026 376 T CB 0.861 69.738 68.868 0.015 0.000 1.390 376 T HN 0.379 nan 8.240 nan 0.000 0.513 377 E N 0.477 120.697 120.200 0.034 0.000 2.516 377 E HA -0.043 4.300 4.350 -0.012 0.000 0.199 377 E C 0.131 176.763 176.600 0.054 0.000 1.069 377 E CA 0.018 56.443 56.400 0.041 0.000 0.876 377 E CB -0.406 29.315 29.700 0.034 0.000 0.843 377 E HN 0.720 nan 8.360 nan 0.000 0.530 378 D N 1.882 122.318 120.400 0.060 0.000 2.414 378 D HA -0.031 4.602 4.640 -0.012 0.000 0.242 378 D C 0.312 176.671 176.300 0.099 0.000 1.129 378 D CA 0.896 54.947 54.000 0.084 0.000 0.885 378 D CB 1.055 41.905 40.800 0.084 0.000 1.198 378 D HN 0.147 nan 8.370 nan 0.000 0.437 379 T N 0.625 115.248 114.554 0.116 0.000 3.231 379 T HA 0.000 4.343 4.350 -0.012 0.000 0.292 379 T C 1.482 176.251 174.700 0.115 0.000 1.001 379 T CA -0.518 61.641 62.100 0.098 0.000 0.920 379 T CB -0.521 68.383 68.868 0.061 0.000 1.140 379 T HN 0.458 nan 8.240 nan 0.000 0.525 380 Y N 3.205 123.532 120.300 0.045 0.000 2.102 380 Y HA -0.180 4.362 4.550 -0.012 0.000 0.280 380 Y C 2.026 177.951 175.900 0.041 0.000 1.178 380 Y CA 2.298 60.427 58.100 0.048 0.000 1.146 380 Y CB -0.295 38.194 38.460 0.047 0.000 0.968 380 Y HN 0.503 nan 8.280 nan 0.000 0.504 381 I N -1.641 119.072 120.570 0.239 0.000 2.700 381 I HA -0.136 4.027 4.170 -0.012 0.000 0.261 381 I C 2.192 178.323 176.117 0.024 0.000 1.219 381 I CA 1.265 62.652 61.300 0.144 0.000 1.463 381 I CB -0.829 37.246 38.000 0.125 0.000 1.092 381 I HN 0.207 nan 8.210 nan 0.000 0.452 382 A N 2.039 124.853 122.820 -0.010 0.000 1.855 382 A HA -0.188 4.125 4.320 -0.012 0.000 0.215 382 A C 1.798 179.318 177.584 -0.107 0.000 1.191 382 A CA 2.128 54.120 52.037 -0.075 0.000 0.613 382 A CB -0.842 18.113 19.000 -0.076 0.000 0.829 382 A HN 0.478 nan 8.150 nan 0.000 0.442 383 D N -0.629 119.708 120.400 -0.106 0.000 2.178 383 D HA -0.089 4.543 4.640 -0.012 0.000 0.202 383 D C 1.771 178.028 176.300 -0.072 0.000 0.974 383 D CA 0.970 54.929 54.000 -0.068 0.000 0.841 383 D CB -0.142 40.604 40.800 -0.090 0.000 0.953 383 D HN 0.321 nan 8.370 nan 0.000 0.478 384 L N 0.351 121.503 121.223 -0.118 0.000 1.994 384 L HA -0.110 4.223 4.340 -0.012 0.000 0.208 384 L C 2.194 179.058 176.870 -0.009 0.000 1.071 384 L CA 1.362 56.182 54.840 -0.034 0.000 0.745 384 L CB -0.766 41.339 42.059 0.077 0.000 0.892 384 L HN 0.013 nan 8.230 nan 0.000 0.431 385 V N -1.103 118.798 119.914 -0.022 0.000 2.392 385 V HA -0.261 3.851 4.120 -0.012 0.000 0.249 385 V C 2.418 178.483 176.094 -0.047 0.000 1.059 385 V CA 2.007 64.286 62.300 -0.034 0.000 1.051 385 V CB -0.063 31.730 31.823 -0.050 0.000 0.658 385 V HN 0.362 nan 8.190 nan 0.000 0.455 386 V N 0.132 120.004 119.914 -0.072 0.000 2.453 386 V HA -0.131 3.982 4.120 -0.012 0.000 0.247 386 V C 2.717 178.803 176.094 -0.012 0.000 1.048 386 V CA 1.815 64.065 62.300 -0.082 0.000 1.049 386 V CB -0.902 30.806 31.823 -0.192 0.000 0.672 386 V HN 0.637 nan 8.190 nan 0.000 0.457 387 A N -0.377 122.459 122.820 0.026 0.000 1.969 387 A HA -0.078 4.234 4.320 -0.012 0.000 0.218 387 A C 2.095 179.687 177.584 0.014 0.000 1.169 387 A CA 1.420 53.485 52.037 0.047 0.000 0.635 387 A CB -0.389 18.634 19.000 0.040 0.000 0.810 387 A HN 0.530 nan 8.150 nan 0.000 0.445 388 L N -1.295 119.929 121.223 0.003 0.000 2.446 388 L HA 0.157 4.489 4.340 -0.012 0.000 0.219 388 L C 1.697 178.563 176.870 -0.006 0.000 1.116 388 L CA 0.464 55.302 54.840 -0.002 0.000 0.844 388 L CB -0.434 41.625 42.059 0.000 0.000 0.970 388 L HN 0.539 nan 8.230 nan 0.000 0.457 389 G N 0.728 109.522 108.800 -0.010 0.000 2.283 389 G HA2 -0.359 3.594 3.960 -0.012 0.000 0.280 389 G HA3 -0.359 3.594 3.960 -0.012 0.000 0.280 389 G C 1.129 176.024 174.900 -0.009 0.000 1.029 389 G CA 0.722 45.814 45.100 -0.014 0.000 0.840 389 G HN 0.505 nan 8.290 nan 0.000 0.505 390 S N -0.912 114.781 115.700 -0.012 0.000 2.414 390 S HA 0.330 4.792 4.470 -0.012 0.000 0.227 390 S C 2.357 176.960 174.600 0.005 0.000 1.022 390 S CA 1.496 59.695 58.200 -0.002 0.000 0.958 390 S CB -0.151 63.027 63.200 -0.037 0.000 0.797 390 S HN 2.372 nan 8.310 nan 0.000 0.493 391 G N 0.378 109.156 108.800 -0.037 0.000 2.143 391 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.248 391 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.248 391 G C -0.214 174.606 174.900 -0.135 0.000 0.991 391 G CA 0.333 45.397 45.100 -0.059 0.000 0.689 391 G HN 0.678 nan 8.290 nan 0.000 0.522 392 Q N -0.800 118.902 119.800 -0.163 0.000 2.263 392 Q HA 0.717 5.050 4.340 -0.012 0.000 0.262 392 Q C -0.825 175.114 176.000 -0.103 0.000 0.984 392 Q CA -0.576 55.121 55.803 -0.178 0.000 0.813 392 Q CB 2.576 31.089 28.738 -0.374 0.000 1.299 392 Q HN 0.461 nan 8.270 nan 0.000 0.428 393 I N 1.918 122.447 120.570 -0.069 0.000 2.894 393 I HA 0.534 4.697 4.170 -0.012 0.000 0.302 393 I C -1.855 174.187 176.117 -0.125 0.000 1.188 393 I CA -0.790 60.463 61.300 -0.079 0.000 1.014 393 I CB 2.045 40.009 38.000 -0.059 0.000 1.242 393 I HN 0.566 nan 8.210 nan 0.000 0.430 394 K N 3.493 123.790 120.400 -0.172 0.000 2.656 394 K HA 0.448 4.761 4.320 -0.012 0.000 0.241 394 K C -1.094 175.149 176.600 -0.595 0.000 0.967 394 K CA -0.473 55.641 56.287 -0.288 0.000 0.946 394 K CB 1.245 33.628 32.500 -0.196 0.000 1.164 394 K HN 0.565 nan 8.250 nan 0.000 0.459 395 T N -0.058 114.198 114.554 -0.498 0.000 3.228 395 T HA 0.483 4.826 4.350 -0.012 0.000 0.278 395 T C 0.742 175.358 174.700 -0.141 0.000 1.014 395 T CA -0.192 61.635 62.100 -0.455 0.000 0.904 395 T CB 0.440 69.264 68.868 -0.073 0.000 1.110 395 T HN 1.057 nan 8.240 nan 0.000 0.541 396 G N 1.195 109.910 108.800 -0.141 0.000 2.655 396 G HA2 0.332 4.284 3.960 -0.012 0.000 0.680 396 G HA3 0.332 4.284 3.960 -0.012 0.000 0.680 396 G C -0.098 174.917 174.900 0.192 0.000 1.302 396 G CA -0.585 44.624 45.100 0.180 0.000 0.872 396 G HN 0.919 nan 8.290 nan 0.000 0.540 397 A N 0.467 123.353 122.820 0.111 0.000 2.366 397 A HA 0.718 5.031 4.320 -0.012 0.000 0.250 397 A C -1.032 176.456 177.584 -0.161 0.000 1.099 397 A CA -0.126 51.898 52.037 -0.022 0.000 0.794 397 A CB 0.214 19.059 19.000 -0.257 0.000 1.056 397 A HN 0.906 nan 8.150 nan 0.000 0.499 398 P HA 0.229 nan 4.420 nan 0.000 0.220 398 P C -0.695 176.300 177.300 -0.509 0.000 1.778 398 P CA 0.178 63.014 63.100 -0.440 0.000 0.912 398 P CB -0.572 30.737 31.700 -0.652 0.000 1.861 399 C N 1.678 120.738 119.300 -0.400 0.000 2.985 399 C HA 0.630 5.083 4.460 -0.012 0.000 0.332 399 C C -0.946 173.969 174.990 -0.126 0.000 1.164 399 C CA -0.211 58.630 59.018 -0.295 0.000 1.347 399 C CB 0.575 28.053 27.740 -0.437 0.000 1.764 399 C HN 0.554 nan 8.230 nan 0.000 0.489 400 R N 3.120 123.587 120.500 -0.055 0.000 1.063 400 R HA -0.089 4.243 4.340 -0.012 0.000 0.428 400 R C 0.911 177.212 176.300 0.002 0.000 1.336 400 R CA 0.522 56.612 56.100 -0.015 0.000 0.920 400 R CB -1.204 29.087 30.300 -0.015 0.000 2.969 400 R HN 1.384 nan 8.270 nan 0.000 0.513 401 G N 2.680 111.489 108.800 0.014 0.000 2.503 401 G HA2 -0.362 3.590 3.960 -0.012 0.000 0.221 401 G HA3 -0.362 3.590 3.960 -0.012 0.000 0.221 401 G C 1.161 176.082 174.900 0.034 0.000 1.131 401 G CA 1.206 46.321 45.100 0.024 0.000 0.756 401 G HN 0.806 nan 8.290 nan 0.000 0.572 402 E N 0.586 120.807 120.200 0.034 0.000 2.409 402 E HA -0.083 4.260 4.350 -0.012 0.000 0.198 402 E C 2.043 178.687 176.600 0.073 0.000 1.024 402 E CA 0.468 56.896 56.400 0.047 0.000 0.861 402 E CB -0.135 29.586 29.700 0.034 0.000 0.788 402 E HN 0.333 nan 8.360 nan 0.000 0.521 403 R N 0.641 121.184 120.500 0.071 0.000 2.121 403 R HA 0.070 4.403 4.340 -0.012 0.000 0.206 403 R C 2.632 178.983 176.300 0.086 0.000 1.094 403 R CA 1.707 57.866 56.100 0.099 0.000 1.055 403 R CB -1.351 29.002 30.300 0.088 0.000 0.964 403 R HN 0.402 nan 8.270 nan 0.000 0.473 404 T N 0.023 114.611 114.554 0.057 0.000 2.881 404 T HA 0.005 4.348 4.350 -0.012 0.000 0.270 404 T C 2.103 176.845 174.700 0.070 0.000 1.068 404 T CA 1.149 63.285 62.100 0.061 0.000 1.131 404 T CB -0.234 68.651 68.868 0.028 0.000 0.871 404 T HN 0.183 nan 8.240 nan 0.000 0.479 405 A N 2.170 125.027 122.820 0.061 0.000 1.908 405 A HA -0.111 4.202 4.320 -0.012 0.000 0.218 405 A C 2.375 179.995 177.584 0.059 0.000 1.181 405 A CA 1.855 53.925 52.037 0.056 0.000 0.627 405 A CB -0.572 18.459 19.000 0.053 0.000 0.818 405 A HN 0.472 nan 8.150 nan 0.000 0.445 406 K N -0.135 120.306 120.400 0.068 0.000 2.062 406 K HA 0.093 4.406 4.320 -0.012 0.000 0.205 406 K C 1.737 178.372 176.600 0.058 0.000 1.051 406 K CA 1.039 57.359 56.287 0.054 0.000 0.941 406 K CB -0.473 32.062 32.500 0.060 0.000 0.719 406 K HN 0.497 nan 8.250 nan 0.000 0.440 407 L N 0.947 122.248 121.223 0.131 0.000 2.131 407 L HA -0.188 4.145 4.340 -0.012 0.000 0.210 407 L C 1.633 178.630 176.870 0.212 0.000 1.092 407 L CA 0.947 55.940 54.840 0.255 0.000 0.759 407 L CB -0.449 41.792 42.059 0.303 0.000 0.903 407 L HN 0.232 nan 8.230 nan 0.000 0.435 408 N N -0.356 118.416 118.700 0.120 0.000 2.270 408 N HA -0.179 4.553 4.740 -0.012 0.000 0.181 408 N C 1.894 177.424 175.510 0.033 0.000 1.016 408 N CA 0.799 53.901 53.050 0.086 0.000 0.870 408 N CB -0.122 38.404 38.487 0.064 0.000 0.979 408 N HN 0.267 nan 8.380 nan 0.000 0.431 409 Q N 0.981 120.783 119.800 0.003 0.000 2.167 409 Q HA 0.089 4.421 4.340 -0.012 0.000 0.202 409 Q C 1.935 177.859 176.000 -0.127 0.000 0.970 409 Q CA 0.997 56.778 55.803 -0.036 0.000 0.855 409 Q CB -0.290 28.433 28.738 -0.024 0.000 0.911 409 Q HN 0.350 nan 8.270 nan 0.000 0.438 410 L N -0.549 120.539 121.223 -0.224 0.000 2.093 410 L HA -0.138 4.194 4.340 -0.012 0.000 0.208 410 L C 2.239 178.864 176.870 -0.409 0.000 1.085 410 L CA 0.764 55.287 54.840 -0.527 0.000 0.755 410 L CB -0.372 41.000 42.059 -1.145 0.000 0.904 410 L HN 0.272 nan 8.230 nan 0.000 0.435 411 L N -0.629 120.521 121.223 -0.120 0.000 2.046 411 L HA -0.211 4.122 4.340 -0.012 0.000 0.208 411 L C 2.857 179.716 176.870 -0.018 0.000 1.077 411 L CA 1.324 56.194 54.840 0.051 0.000 0.747 411 L CB -0.432 41.706 42.059 0.132 0.000 0.896 411 L HN 0.238 nan 8.230 nan 0.000 0.432 412 R N -0.105 120.374 120.500 -0.035 0.000 2.092 412 R HA -0.107 4.226 4.340 -0.012 0.000 0.231 412 R C 2.216 178.481 176.300 -0.059 0.000 1.119 412 R CA 1.198 57.284 56.100 -0.024 0.000 0.970 412 R CB -0.332 29.967 30.300 -0.002 0.000 0.864 412 R HN 0.368 nan 8.270 nan 0.000 0.440 413 I N 0.695 121.173 120.570 -0.153 0.000 2.252 413 I HA -0.237 3.926 4.170 -0.012 0.000 0.245 413 I C 2.649 178.618 176.117 -0.247 0.000 1.102 413 I CA 1.209 62.331 61.300 -0.297 0.000 1.385 413 I CB -0.281 37.398 38.000 -0.535 0.000 1.064 413 I HN 0.266 nan 8.210 nan 0.000 0.414 414 E N 1.418 121.512 120.200 -0.178 0.000 2.031 414 E HA -0.310 4.033 4.350 -0.012 0.000 0.193 414 E C 2.149 178.725 176.600 -0.039 0.000 0.994 414 E CA 1.587 57.934 56.400 -0.088 0.000 0.800 414 E CB -0.119 29.572 29.700 -0.016 0.000 0.752 414 E HN 0.431 nan 8.360 nan 0.000 0.447 415 E N 0.426 120.613 120.200 -0.022 0.000 2.097 415 E HA -0.293 4.050 4.350 -0.012 0.000 0.196 415 E C 2.034 178.637 176.600 0.006 0.000 1.000 415 E CA 1.521 57.919 56.400 -0.003 0.000 0.804 415 E CB -0.083 29.621 29.700 0.006 0.000 0.740 415 E HN 0.355 nan 8.360 nan 0.000 0.454 416 E N -0.075 120.131 120.200 0.009 0.000 2.150 416 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 416 E C 2.192 178.829 176.600 0.061 0.000 0.985 416 E CA 0.639 57.069 56.400 0.050 0.000 0.814 416 E CB 0.070 29.829 29.700 0.099 0.000 0.752 416 E HN 0.337 nan 8.360 nan 0.000 0.466 417 L N -0.522 120.717 121.223 0.025 0.000 2.179 417 L HA 0.135 4.468 4.340 -0.012 0.000 0.208 417 L C 1.158 178.054 176.870 0.043 0.000 1.096 417 L CA 0.479 55.345 54.840 0.043 0.000 0.779 417 L CB -0.173 41.886 42.059 0.001 0.000 0.922 417 L HN 0.269 nan 8.230 nan 0.000 0.443 418 G N -1.663 107.148 108.800 0.019 0.000 2.612 418 G HA2 -0.075 3.878 3.960 -0.012 0.000 0.686 418 G HA3 -0.075 3.878 3.960 -0.012 0.000 0.686 418 G C 0.455 175.338 174.900 -0.029 0.000 1.274 418 G CA -0.327 44.774 45.100 0.001 0.000 0.849 418 G HN 0.102 nan 8.290 nan 0.000 0.595 419 A N -0.695 122.059 122.820 -0.109 0.000 1.986 419 A HA -0.095 4.218 4.320 -0.012 0.000 0.220 419 A C 1.774 179.257 177.584 -0.169 0.000 1.171 419 A CA 2.475 54.406 52.037 -0.177 0.000 0.640 419 A CB -0.586 18.239 19.000 -0.291 0.000 0.811 419 A HN 0.916 nan 8.150 nan 0.000 0.451 420 H N -0.381 118.705 119.070 0.027 0.000 2.547 420 H HA 0.360 4.908 4.556 -0.012 0.000 0.266 420 H C 1.213 176.562 175.328 0.035 0.000 0.988 420 H CA 0.202 56.267 56.048 0.029 0.000 1.147 420 H CB -0.733 29.043 29.762 0.023 0.000 1.365 420 H HN 0.524 nan 8.280 nan 0.000 0.589 421 A N 2.101 124.991 122.820 0.118 0.000 2.565 421 A HA 0.024 4.337 4.320 -0.012 0.000 0.237 421 A C 0.589 178.239 177.584 0.110 0.000 1.053 421 A CA 0.009 52.101 52.037 0.091 0.000 0.755 421 A CB 0.344 19.377 19.000 0.055 0.000 0.980 421 A HN 0.035 nan 8.150 nan 0.000 0.506 422 K N 0.884 121.339 120.400 0.093 0.000 2.270 422 K HA 0.424 4.736 4.320 -0.012 0.000 0.276 422 K C -0.900 175.790 176.600 0.151 0.000 1.023 422 K CA 0.095 56.440 56.287 0.096 0.000 0.955 422 K CB 0.905 33.428 32.500 0.037 0.000 0.975 422 K HN 0.592 nan 8.250 nan 0.000 0.471 423 F N 0.093 120.064 119.950 0.036 0.000 2.565 423 F HA 0.543 5.062 4.527 -0.012 0.000 0.313 423 F C 0.281 176.117 175.800 0.061 0.000 1.091 423 F CA 0.355 58.390 58.000 0.058 0.000 0.915 423 F CB 1.640 40.684 39.000 0.073 0.000 1.208 423 F HN 0.775 nan 8.300 nan 0.000 0.453 424 G N 3.213 111.051 108.800 -1.603 0.000 2.796 424 G HA2 -0.161 3.791 3.960 -0.012 0.000 0.571 424 G HA3 -0.161 3.791 3.960 -0.012 0.000 0.571 424 G C -1.771 172.899 174.900 -0.383 0.000 1.370 424 G CA -0.493 43.896 45.100 -1.186 0.000 0.856 424 G HN 1.019 nan 8.290 nan 0.000 0.538 425 F N 3.559 123.274 119.950 -0.392 0.000 2.391 425 F HA 0.584 5.104 4.527 -0.012 0.000 0.359 425 F C -0.288 175.351 175.800 -0.267 0.000 1.122 425 F CA -2.006 55.761 58.000 -0.389 0.000 1.120 425 F CB 1.531 40.116 39.000 -0.692 0.000 1.142 425 F HN 0.239 nan 8.300 nan 0.000 0.483 426 P HA -0.166 nan 4.420 nan 0.000 0.217 426 P C 1.351 178.389 177.300 -0.435 0.000 1.148 426 P CA 1.732 64.566 63.100 -0.444 0.000 0.834 426 P CB 0.027 31.478 31.700 -0.415 0.000 0.783 427 G N -2.323 105.993 108.800 -0.806 0.000 2.650 427 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.214 427 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.214 427 G C 0.854 175.818 174.900 0.107 0.000 1.136 427 G CA 0.026 44.896 45.100 -0.382 0.000 0.789 427 G HN 0.213 nan 8.290 nan 0.000 0.536 428 W N 0.869 122.189 121.300 0.033 0.000 3.058 428 W HA 0.432 5.085 4.660 -0.011 0.000 0.306 428 W C 0.951 177.488 176.519 0.030 0.000 1.188 428 W CA -1.267 56.133 57.345 0.092 0.000 1.651 428 W CB -0.662 28.898 29.460 0.168 0.000 1.051 428 W HN -0.041 nan 8.180 nan 0.000 0.592 429 S N 0.000 115.815 115.700 0.192 0.000 2.498 429 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 429 S CA 0.000 58.269 58.200 0.116 0.000 1.107 429 S CB 0.000 63.229 63.200 0.048 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517