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 2vwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIAVKRGE DRPVVIEKPR PEPESGEALV RTLRVGVDGT DHEVIAGGHG DATA SEQUENCE GFPEGEDHLV LGHEAVGVVV DPNDTELEEG DIVVPTVRRP PASGTNEYFE DATA SEQUENCE RDQPDMAPDG MYFERGIVGA HGYMSEFFTS PEKYLVRIPR SQAELGFLIE DATA SEQUENCE PISITEKALE HAYASRSAFD WDPSSAFVLG NGSLGLLTLA MLKVDDKGYE DATA SEQUENCE NLYCLGRRDR PDPTIDIIEE LDATYVDSRQ TPVEDVPDVY EQMDFIYEAT DATA SEQUENCE GFPKHAIQSV QALAPNGVGA LLGVPSDWAF EVDAGAFHRE MVLHNKALVG DATA SEQUENCE SVNSHVEHFE AATVTFTKLP KWFLEDLVTG VHPLSEFEAA FDDDDTTIKT DATA SEQUENCE AIEFSTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.730 32.600 0.218 0.000 1.302 2 K N 1.211 121.679 120.400 0.113 0.000 2.144 2 K HA 0.883 5.200 4.320 -0.006 0.000 0.270 2 K C -0.740 175.930 176.600 0.116 0.000 1.005 2 K CA -0.365 55.969 56.287 0.079 0.000 0.932 2 K CB 1.898 34.436 32.500 0.062 0.000 1.021 2 K HN 0.739 nan 8.250 nan 0.000 0.462 3 A N 2.525 125.372 122.820 0.045 0.000 2.556 3 A HA 0.605 4.921 4.320 -0.006 0.000 0.294 3 A C -1.337 176.231 177.584 -0.027 0.000 1.091 3 A CA -0.807 51.262 52.037 0.054 0.000 0.704 3 A CB 1.038 20.037 19.000 -0.002 0.000 1.300 3 A HN 0.489 nan 8.150 nan 0.000 0.406 4 I N 1.136 121.711 120.570 0.009 0.000 2.339 4 I HA 0.676 4.842 4.170 -0.006 0.000 0.290 4 I C 0.430 176.541 176.117 -0.009 0.000 0.994 4 I CA -0.227 61.020 61.300 -0.088 0.000 1.191 4 I CB 0.652 38.622 38.000 -0.050 0.000 1.343 4 I HN 0.850 nan 8.210 nan 0.000 0.458 5 A N 5.757 128.559 122.820 -0.030 0.000 2.556 5 A HA 0.741 5.057 4.320 -0.006 0.000 0.294 5 A C -1.323 176.276 177.584 0.026 0.000 1.091 5 A CA -0.623 51.438 52.037 0.039 0.000 0.704 5 A CB 2.132 21.195 19.000 0.105 0.000 1.300 5 A HN 0.417 nan 8.150 nan 0.000 0.406 6 V N 1.234 121.180 119.914 0.054 0.000 2.472 6 V HA 0.520 4.637 4.120 -0.006 0.000 0.290 6 V C -0.286 175.967 176.094 0.266 0.000 1.037 6 V CA -0.453 61.899 62.300 0.086 0.000 0.908 6 V CB 1.284 33.120 31.823 0.022 0.000 0.985 6 V HN 0.856 nan 8.190 nan 0.000 0.454 7 K N 4.954 125.495 120.400 0.235 0.000 2.123 7 K HA 0.485 4.801 4.320 -0.006 0.000 0.259 7 K C -0.128 176.589 176.600 0.195 0.000 0.960 7 K CA -0.744 55.692 56.287 0.249 0.000 0.872 7 K CB 1.424 33.993 32.500 0.116 0.000 1.079 7 K HN 0.688 nan 8.250 nan 0.000 0.440 8 R N 0.585 121.062 120.500 -0.039 0.000 2.585 8 R HA -0.049 4.287 4.340 -0.006 0.000 0.275 8 R C 0.806 177.048 176.300 -0.095 0.000 1.018 8 R CA 1.716 57.638 56.100 -0.297 0.000 1.072 8 R CB 0.039 29.961 30.300 -0.630 0.000 0.953 8 R HN 0.938 nan 8.270 nan 0.000 0.419 9 G N 2.723 111.494 108.800 -0.048 0.000 2.396 9 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.242 9 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.242 9 G C 0.258 175.170 174.900 0.021 0.000 1.069 9 G CA 0.469 45.561 45.100 -0.014 0.000 0.633 9 G HN 0.629 nan 8.290 nan 0.000 0.517 10 E N 0.186 120.410 120.200 0.039 0.000 2.371 10 E HA 0.457 4.803 4.350 -0.006 0.000 0.257 10 E C 0.733 177.363 176.600 0.051 0.000 1.134 10 E CA -0.026 56.399 56.400 0.042 0.000 0.919 10 E CB 0.590 30.317 29.700 0.045 0.000 1.025 10 E HN 0.121 nan 8.360 nan 0.000 0.438 11 D N 0.529 120.948 120.400 0.033 0.000 2.422 11 D HA 0.119 4.755 4.640 -0.006 0.000 0.218 11 D C -0.176 176.130 176.300 0.009 0.000 1.047 11 D CA 0.470 54.486 54.000 0.028 0.000 0.885 11 D CB 0.539 41.351 40.800 0.021 0.000 1.035 11 D HN 0.223 nan 8.370 nan 0.000 0.502 12 R N 0.032 120.527 120.500 -0.007 0.000 2.888 12 R HA 0.513 4.850 4.340 -0.006 0.000 0.266 12 R C -2.529 173.725 176.300 -0.077 0.000 1.020 12 R CA -1.705 54.363 56.100 -0.053 0.000 0.963 12 R CB 1.794 32.070 30.300 -0.040 0.000 1.197 12 R HN -0.119 nan 8.270 nan 0.000 0.481 13 P HA 0.115 nan 4.420 nan 0.000 0.275 13 P C -0.998 176.338 177.300 0.059 0.000 1.227 13 P CA -0.437 62.570 63.100 -0.156 0.000 0.781 13 P CB 0.919 32.323 31.700 -0.493 0.000 0.906 14 V N 0.120 120.056 119.914 0.037 0.000 3.102 14 V HA 0.573 4.690 4.120 -0.006 0.000 0.312 14 V C -0.421 175.611 176.094 -0.105 0.000 1.135 14 V CA -1.148 61.192 62.300 0.067 0.000 1.022 14 V CB 1.905 33.752 31.823 0.040 0.000 1.056 14 V HN 0.184 nan 8.190 nan 0.000 0.436 15 V N 3.697 123.531 119.914 -0.134 0.000 2.530 15 V HA 0.492 4.608 4.120 -0.006 0.000 0.282 15 V C 0.311 176.338 176.094 -0.111 0.000 1.048 15 V CA 0.096 62.272 62.300 -0.208 0.000 0.997 15 V CB 0.684 32.397 31.823 -0.183 0.000 0.987 15 V HN 0.921 nan 8.190 nan 0.000 0.477 16 I N 1.075 121.572 120.570 -0.123 0.000 3.108 16 I HA 0.774 4.940 4.170 -0.006 0.000 0.312 16 I C -0.542 175.517 176.117 -0.096 0.000 1.095 16 I CA -0.944 60.279 61.300 -0.128 0.000 1.000 16 I CB 2.441 40.304 38.000 -0.228 0.000 1.229 16 I HN 0.450 nan 8.210 nan 0.000 0.454 17 E N 2.023 122.170 120.200 -0.089 0.000 2.212 17 E HA 0.565 4.911 4.350 -0.006 0.000 0.268 17 E C -1.340 175.224 176.600 -0.060 0.000 0.902 17 E CA -1.014 55.356 56.400 -0.050 0.000 0.779 17 E CB 2.729 32.414 29.700 -0.025 0.000 1.172 17 E HN 0.447 nan 8.360 nan 0.000 0.409 18 K N 2.023 122.406 120.400 -0.028 0.000 2.482 18 K HA 0.452 4.768 4.320 -0.006 0.000 0.257 18 K C -2.707 173.897 176.600 0.008 0.000 0.969 18 K CA -2.164 54.112 56.287 -0.018 0.000 0.842 18 K CB 2.125 34.613 32.500 -0.020 0.000 1.359 18 K HN 0.245 nan 8.250 nan 0.000 0.441 19 P HA 0.117 nan 4.420 nan 0.000 0.271 19 P C -0.920 176.387 177.300 0.012 0.000 1.218 19 P CA -0.359 62.745 63.100 0.006 0.000 0.780 19 P CB 0.523 32.226 31.700 0.004 0.000 0.901 20 R N 3.545 124.036 120.500 -0.015 0.000 2.484 20 R HA 0.138 4.474 4.340 -0.006 0.000 0.293 20 R C -1.716 174.563 176.300 -0.035 0.000 1.023 20 R CA -1.033 55.039 56.100 -0.046 0.000 1.037 20 R CB -0.297 29.883 30.300 -0.199 0.000 0.951 20 R HN 0.435 nan 8.270 nan 0.000 0.418 21 P HA 0.088 nan 4.420 nan 0.000 0.274 21 P C -1.263 176.031 177.300 -0.010 0.000 1.237 21 P CA -0.133 62.983 63.100 0.026 0.000 0.793 21 P CB 0.838 32.589 31.700 0.084 0.000 0.977 22 E N 1.541 121.742 120.200 0.002 0.000 2.187 22 E HA 0.352 4.699 4.350 -0.006 0.000 0.268 22 E C -2.168 174.440 176.600 0.014 0.000 0.896 22 E CA -2.055 54.340 56.400 -0.010 0.000 0.766 22 E CB 1.070 30.762 29.700 -0.013 0.000 1.142 22 E HN 0.399 nan 8.360 nan 0.000 0.408 23 P HA 0.059 nan 4.420 nan 0.000 0.276 23 P C -0.600 176.713 177.300 0.021 0.000 1.230 23 P CA 0.033 63.148 63.100 0.025 0.000 0.776 23 P CB 0.990 32.698 31.700 0.014 0.000 0.888 24 E N 0.529 120.749 120.200 0.033 0.000 2.622 24 E HA 0.211 4.558 4.350 -0.006 0.000 0.255 24 E C 0.213 176.826 176.600 0.021 0.000 1.313 24 E CA -0.732 55.684 56.400 0.026 0.000 1.011 24 E CB 0.353 30.073 29.700 0.034 0.000 1.173 24 E HN 0.342 nan 8.360 nan 0.000 0.601 25 S N -0.618 115.092 115.700 0.016 0.000 2.537 25 S HA 0.270 4.737 4.470 -0.006 0.000 0.286 25 S C 0.915 175.522 174.600 0.011 0.000 1.299 25 S CA 0.843 59.049 58.200 0.010 0.000 1.067 25 S CB -0.147 63.057 63.200 0.007 0.000 0.864 25 S HN 0.758 nan 8.310 nan 0.000 0.494 26 G N 3.477 112.280 108.800 0.005 0.000 2.179 26 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.260 26 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.260 26 G C -0.188 174.717 174.900 0.009 0.000 0.977 26 G CA 0.397 45.497 45.100 -0.000 0.000 0.641 26 G HN 0.694 nan 8.290 nan 0.000 0.533 27 E N 0.067 120.281 120.200 0.023 0.000 2.212 27 E HA 0.705 5.052 4.350 -0.006 0.000 0.270 27 E C 0.197 176.811 176.600 0.023 0.000 0.956 27 E CA -0.209 56.215 56.400 0.040 0.000 0.825 27 E CB 1.885 31.623 29.700 0.063 0.000 1.167 27 E HN 0.602 nan 8.360 nan 0.000 0.400 28 A N 1.848 124.681 122.820 0.023 0.000 2.337 28 A HA 0.550 4.867 4.320 -0.006 0.000 0.331 28 A C -1.183 176.388 177.584 -0.020 0.000 1.137 28 A CA -0.650 51.384 52.037 -0.005 0.000 0.807 28 A CB 0.836 19.825 19.000 -0.018 0.000 1.250 28 A HN 0.456 nan 8.150 nan 0.000 0.468 29 L N 2.134 123.334 121.223 -0.038 0.000 2.275 29 L HA 0.638 4.974 4.340 -0.006 0.000 0.288 29 L C -0.809 175.997 176.870 -0.106 0.000 1.046 29 L CA 0.011 54.819 54.840 -0.053 0.000 0.805 29 L CB 1.371 43.415 42.059 -0.025 0.000 1.193 29 L HN 0.399 nan 8.230 nan 0.000 0.426 30 V N 5.535 125.287 119.914 -0.270 0.000 2.604 30 V HA 0.527 4.644 4.120 -0.006 0.000 0.305 30 V C -0.115 175.760 176.094 -0.365 0.000 1.043 30 V CA -0.810 61.227 62.300 -0.438 0.000 0.888 30 V CB 1.693 32.942 31.823 -0.957 0.000 0.995 30 V HN 0.754 nan 8.190 nan 0.000 0.429 31 R N 2.377 122.729 120.500 -0.247 0.000 2.221 31 R HA 0.416 4.753 4.340 -0.006 0.000 0.327 31 R C -0.219 175.891 176.300 -0.317 0.000 1.033 31 R CA -0.298 55.556 56.100 -0.411 0.000 0.887 31 R CB 0.863 30.984 30.300 -0.299 0.000 1.057 31 R HN 0.812 nan 8.270 nan 0.000 0.455 32 T N 5.758 120.123 114.554 -0.314 0.000 2.888 32 T HA 0.085 4.431 4.350 -0.006 0.000 0.301 32 T C 1.336 176.009 174.700 -0.045 0.000 1.001 32 T CA -0.088 61.947 62.100 -0.107 0.000 1.147 32 T CB 0.781 69.504 68.868 -0.241 0.000 0.931 32 T HN 0.550 nan 8.240 nan 0.000 0.541 33 L N 2.325 123.573 121.223 0.042 0.000 2.296 33 L HA 0.347 4.684 4.340 -0.006 0.000 0.193 33 L C 1.125 178.096 176.870 0.169 0.000 1.123 33 L CA 0.559 55.452 54.840 0.088 0.000 0.805 33 L CB 0.049 42.150 42.059 0.070 0.000 1.004 33 L HN 0.413 nan 8.230 nan 0.000 0.478 34 R N -0.720 119.883 120.500 0.171 0.000 2.698 34 R HA 0.637 4.974 4.340 -0.006 0.000 0.275 34 R C -1.608 174.764 176.300 0.120 0.000 1.001 34 R CA -0.548 55.651 56.100 0.164 0.000 0.896 34 R CB 2.952 33.355 30.300 0.171 0.000 1.218 34 R HN -0.198 nan 8.270 nan 0.000 0.462 35 V N 1.339 121.275 119.914 0.037 0.000 2.577 35 V HA 0.520 4.637 4.120 -0.006 0.000 0.303 35 V C 0.426 176.377 176.094 -0.239 0.000 1.042 35 V CA -0.907 61.384 62.300 -0.015 0.000 0.872 35 V CB 1.866 33.739 31.823 0.083 0.000 0.998 35 V HN 0.954 nan 8.190 nan 0.000 0.423 36 G N 2.851 111.494 108.800 -0.261 0.000 2.572 36 G HA2 0.549 4.506 3.960 -0.006 0.000 0.261 36 G HA3 0.549 4.506 3.960 -0.006 0.000 0.261 36 G C -0.738 174.025 174.900 -0.227 0.000 1.197 36 G CA -0.313 44.580 45.100 -0.345 0.000 0.870 36 G HN 0.590 nan 8.290 nan 0.000 0.548 37 V N 1.753 121.539 119.914 -0.213 0.000 2.680 37 V HA 0.570 4.687 4.120 -0.006 0.000 0.309 37 V C -0.662 175.403 176.094 -0.048 0.000 1.052 37 V CA -0.614 61.575 62.300 -0.185 0.000 0.908 37 V CB 1.775 33.384 31.823 -0.356 0.000 1.001 37 V HN 1.035 nan 8.190 nan 0.000 0.431 38 D N 2.405 122.825 120.400 0.034 0.000 2.744 38 D HA 0.376 5.013 4.640 -0.006 0.000 0.304 38 D C 1.127 177.574 176.300 0.244 0.000 1.179 38 D CA 0.097 54.184 54.000 0.144 0.000 1.024 38 D CB 1.285 42.182 40.800 0.161 0.000 1.453 38 D HN 0.520 nan 8.370 nan 0.000 0.529 39 G N -0.682 108.259 108.800 0.235 0.000 2.469 39 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.220 39 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.220 39 G C 1.195 176.224 174.900 0.215 0.000 1.136 39 G CA 1.780 47.023 45.100 0.237 0.000 0.759 39 G HN 0.560 nan 8.290 nan 0.000 0.562 40 T N 1.067 115.731 114.554 0.183 0.000 2.746 40 T HA -0.091 4.256 4.350 -0.006 0.000 0.267 40 T C 1.980 176.796 174.700 0.193 0.000 1.039 40 T CA 1.408 63.599 62.100 0.152 0.000 1.142 40 T CB -0.268 68.660 68.868 0.100 0.000 0.866 40 T HN 0.237 nan 8.240 nan 0.000 0.444 41 D N 0.559 121.093 120.400 0.222 0.000 2.144 41 D HA -0.093 4.544 4.640 -0.006 0.000 0.199 41 D C 1.965 178.318 176.300 0.088 0.000 0.984 41 D CA 1.230 55.322 54.000 0.153 0.000 0.834 41 D CB -0.362 40.508 40.800 0.117 0.000 0.955 41 D HN 0.543 nan 8.370 nan 0.000 0.465 42 H N 0.124 119.302 119.070 0.179 0.000 2.389 42 H HA -0.060 4.492 4.556 -0.006 0.000 0.299 42 H C 1.970 177.360 175.328 0.103 0.000 1.081 42 H CA 1.265 57.400 56.048 0.145 0.000 1.345 42 H CB 0.214 30.051 29.762 0.125 0.000 1.393 42 H HN -0.015 nan 8.280 nan 0.000 0.520 43 E N 0.227 120.557 120.200 0.217 0.000 2.150 43 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 43 E C 2.112 178.794 176.600 0.137 0.000 0.985 43 E CA 0.602 57.096 56.400 0.157 0.000 0.814 43 E CB -0.065 29.715 29.700 0.133 0.000 0.752 43 E HN 0.210 nan 8.360 nan 0.000 0.466 44 V N 0.344 120.330 119.914 0.120 0.000 2.358 44 V HA -0.207 3.909 4.120 -0.006 0.000 0.246 44 V C 2.197 178.300 176.094 0.014 0.000 1.047 44 V CA 1.523 63.849 62.300 0.045 0.000 1.035 44 V CB -0.345 31.483 31.823 0.008 0.000 0.658 44 V HN 0.299 nan 8.190 nan 0.000 0.452 45 I N 0.579 121.171 120.570 0.037 0.000 2.226 45 I HA -0.203 3.963 4.170 -0.006 0.000 0.245 45 I C 2.530 178.682 176.117 0.058 0.000 1.100 45 I CA 1.523 62.837 61.300 0.022 0.000 1.374 45 I CB -0.475 37.528 38.000 0.004 0.000 1.057 45 I HN 0.275 nan 8.210 nan 0.000 0.413 46 A N 0.057 122.928 122.820 0.085 0.000 2.119 46 A HA 0.156 4.472 4.320 -0.006 0.000 0.217 46 A C 1.980 179.613 177.584 0.081 0.000 1.153 46 A CA 1.126 53.213 52.037 0.084 0.000 0.692 46 A CB -0.639 18.417 19.000 0.093 0.000 0.799 46 A HN 0.601 nan 8.150 nan 0.000 0.458 47 G N -2.639 106.210 108.800 0.082 0.000 2.175 47 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.244 47 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.244 47 G C 1.187 176.138 174.900 0.085 0.000 0.982 47 G CA 0.563 45.714 45.100 0.085 0.000 0.641 47 G HN 1.285 nan 8.290 nan 0.000 0.527 48 G N -0.841 108.018 108.800 0.099 0.000 2.534 48 G HA2 0.356 4.313 3.960 -0.006 0.000 0.217 48 G HA3 0.356 4.313 3.960 -0.006 0.000 0.217 48 G C 0.464 175.465 174.900 0.168 0.000 1.128 48 G CA 1.418 46.586 45.100 0.113 0.000 0.784 48 G HN 1.131 nan 8.290 nan 0.000 0.542 49 H N -2.234 116.851 119.070 0.026 0.000 3.046 49 H HA 0.511 5.063 4.556 -0.006 0.000 0.363 49 H C 0.363 175.686 175.328 -0.008 0.000 1.203 49 H CA 0.371 56.427 56.048 0.013 0.000 1.169 49 H CB 1.293 31.063 29.762 0.013 0.000 1.851 49 H HN 0.666 nan 8.280 nan 0.000 0.546 50 G N 0.794 109.222 108.800 -0.620 0.000 2.632 50 G HA2 0.414 4.370 3.960 -0.006 0.000 0.224 50 G HA3 0.414 4.370 3.960 -0.006 0.000 0.224 50 G C -0.065 174.696 174.900 -0.232 0.000 1.341 50 G CA -0.230 44.597 45.100 -0.454 0.000 0.880 50 G HN 1.699 nan 8.290 nan 0.000 0.566 51 G N -2.385 106.277 108.800 -0.230 0.000 2.489 51 G HA2 0.649 4.606 3.960 -0.006 0.000 0.291 51 G HA3 0.649 4.606 3.960 -0.006 0.000 0.291 51 G C -0.861 173.912 174.900 -0.211 0.000 1.487 51 G CA -0.268 44.754 45.100 -0.130 0.000 0.795 51 G HN 1.011 nan 8.290 nan 0.000 0.513 52 F N 0.645 120.493 119.950 -0.171 0.000 2.406 52 F HA 0.495 5.018 4.527 -0.006 0.000 0.327 52 F C -1.484 174.132 175.800 -0.307 0.000 1.153 52 F CA -1.625 56.245 58.000 -0.218 0.000 1.218 52 F CB 0.691 39.596 39.000 -0.158 0.000 1.215 52 F HN 0.115 nan 8.300 nan 0.000 0.570 53 P HA 0.011 nan 4.420 nan 0.000 0.271 53 P C -0.631 176.552 177.300 -0.195 0.000 1.218 53 P CA -0.406 62.468 63.100 -0.377 0.000 0.780 53 P CB 0.398 31.764 31.700 -0.557 0.000 0.901 54 E N 1.873 121.963 120.200 -0.182 0.000 2.529 54 E HA 0.097 4.443 4.350 -0.006 0.000 0.259 54 E C 0.927 177.484 176.600 -0.072 0.000 0.966 54 E CA 0.810 57.156 56.400 -0.090 0.000 0.937 54 E CB -0.471 29.199 29.700 -0.050 0.000 0.923 54 E HN 0.793 nan 8.360 nan 0.000 0.468 55 G N 3.686 112.454 108.800 -0.052 0.000 2.160 55 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.251 55 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.251 55 G C -0.155 174.729 174.900 -0.027 0.000 1.008 55 G CA 0.426 45.505 45.100 -0.035 0.000 0.724 55 G HN 0.559 nan 8.290 nan 0.000 0.514 56 E N 0.009 120.183 120.200 -0.043 0.000 2.238 56 E HA 0.260 4.607 4.350 -0.006 0.000 0.267 56 E C 0.516 177.109 176.600 -0.013 0.000 0.887 56 E CA -0.244 56.145 56.400 -0.019 0.000 0.769 56 E CB 1.177 30.822 29.700 -0.090 0.000 1.187 56 E HN 0.337 nan 8.360 nan 0.000 0.416 57 D N 0.866 121.316 120.400 0.083 0.000 2.347 57 D HA -0.078 4.558 4.640 -0.006 0.000 0.213 57 D C 0.551 176.962 176.300 0.184 0.000 0.985 57 D CA 0.767 54.807 54.000 0.067 0.000 0.879 57 D CB 0.239 41.106 40.800 0.111 0.000 0.919 57 D HN 0.503 nan 8.370 nan 0.000 0.526 58 H N -1.585 117.637 119.070 0.253 0.000 2.990 58 H HA 0.600 5.153 4.556 -0.006 0.000 0.343 58 H C -1.811 173.811 175.328 0.490 0.000 1.270 58 H CA -1.256 55.040 56.048 0.414 0.000 1.118 58 H CB 1.499 31.379 29.762 0.197 0.000 1.861 58 H HN -0.018 nan 8.280 nan 0.000 0.544 59 L N 1.827 123.197 121.223 0.245 0.000 2.404 59 L HA 0.368 4.704 4.340 -0.006 0.000 0.272 59 L C -1.135 175.819 176.870 0.140 0.000 0.980 59 L CA -0.611 54.233 54.840 0.007 0.000 0.836 59 L CB 1.527 43.285 42.059 -0.501 0.000 1.238 59 L HN 0.512 nan 8.230 nan 0.000 0.408 60 V N 6.223 126.309 119.914 0.288 0.000 2.529 60 V HA 0.123 4.239 4.120 -0.006 0.000 0.292 60 V C 0.804 176.920 176.094 0.038 0.000 1.028 60 V CA 0.048 62.417 62.300 0.115 0.000 1.074 60 V CB 0.513 32.350 31.823 0.023 0.000 0.958 60 V HN 0.666 nan 8.190 nan 0.000 0.481 61 L N 3.811 125.059 121.223 0.040 0.000 2.479 61 L HA 0.801 5.138 4.340 -0.006 0.000 0.249 61 L C 0.792 177.697 176.870 0.057 0.000 1.178 61 L CA 0.166 55.038 54.840 0.053 0.000 0.811 61 L CB 0.717 42.845 42.059 0.116 0.000 1.187 61 L HN 0.909 nan 8.230 nan 0.000 0.480 62 G N 0.259 109.115 108.800 0.094 0.000 3.434 62 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.686 62 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.686 62 G C -0.328 174.643 174.900 0.119 0.000 1.099 62 G CA -0.103 45.041 45.100 0.074 0.000 0.931 62 G HN 1.038 nan 8.290 nan 0.000 0.520 63 H N 0.166 119.327 119.070 0.152 0.000 3.233 63 H HA 0.287 4.840 4.556 -0.006 0.000 0.263 63 H C 0.057 175.554 175.328 0.281 0.000 1.168 63 H CA 0.403 56.598 56.048 0.245 0.000 1.159 63 H CB 1.116 30.965 29.762 0.146 0.000 1.593 63 H HN 0.541 nan 8.280 nan 0.000 0.580 64 E N 1.761 121.896 120.200 -0.107 0.000 2.173 64 E HA 0.633 4.980 4.350 -0.006 0.000 0.249 64 E C -0.953 175.690 176.600 0.071 0.000 0.923 64 E CA -0.594 55.807 56.400 0.002 0.000 0.754 64 E CB 1.687 31.352 29.700 -0.059 0.000 1.177 64 E HN 0.439 nan 8.360 nan 0.000 0.430 65 A N 2.174 125.015 122.820 0.035 0.000 2.454 65 A HA 0.745 5.062 4.320 -0.006 0.000 0.302 65 A C -1.226 176.379 177.584 0.035 0.000 1.079 65 A CA -0.736 51.293 52.037 -0.013 0.000 0.731 65 A CB 2.104 20.936 19.000 -0.279 0.000 1.299 65 A HN 0.353 nan 8.150 nan 0.000 0.413 66 V N 0.677 120.649 119.914 0.097 0.000 2.789 66 V HA 0.903 5.020 4.120 -0.006 0.000 0.311 66 V C 0.083 176.237 176.094 0.100 0.000 1.073 66 V CA 0.632 62.986 62.300 0.090 0.000 0.921 66 V CB 1.908 33.782 31.823 0.085 0.000 1.009 66 V HN 1.753 nan 8.190 nan 0.000 0.426 67 G N 3.056 111.900 108.800 0.074 0.000 2.766 67 G HA2 0.660 4.616 3.960 -0.006 0.000 0.288 67 G HA3 0.660 4.616 3.960 -0.006 0.000 0.288 67 G C -1.725 173.155 174.900 -0.033 0.000 1.408 67 G CA -0.271 44.839 45.100 0.017 0.000 0.852 67 G HN 1.228 nan 8.290 nan 0.000 0.487 68 V N 0.268 120.138 119.914 -0.073 0.000 2.540 68 V HA 0.585 4.702 4.120 -0.006 0.000 0.302 68 V C -0.241 175.805 176.094 -0.081 0.000 1.035 68 V CA -0.672 61.593 62.300 -0.060 0.000 0.873 68 V CB 1.584 33.385 31.823 -0.037 0.000 0.992 68 V HN 0.629 nan 8.190 nan 0.000 0.428 69 V N 7.725 127.600 119.914 -0.063 0.000 2.485 69 V HA 0.082 4.199 4.120 -0.006 0.000 0.287 69 V C 1.172 177.249 176.094 -0.028 0.000 1.022 69 V CA 0.954 63.218 62.300 -0.060 0.000 1.067 69 V CB 1.017 32.813 31.823 -0.044 0.000 0.967 69 V HN 0.941 nan 8.190 nan 0.000 0.479 70 V N 0.483 120.390 119.914 -0.012 0.000 3.212 70 V HA 0.380 4.497 4.120 -0.006 0.000 0.244 70 V C 0.477 176.575 176.094 0.007 0.000 1.151 70 V CA 0.592 62.905 62.300 0.022 0.000 1.119 70 V CB 0.551 32.430 31.823 0.094 0.000 0.838 70 V HN 0.745 nan 8.190 nan 0.000 0.470 71 D N 0.955 121.350 120.400 -0.008 0.000 2.476 71 D HA 0.443 5.079 4.640 -0.006 0.000 0.251 71 D C -2.374 173.915 176.300 -0.018 0.000 1.291 71 D CA -1.958 52.033 54.000 -0.015 0.000 0.939 71 D CB 2.332 43.118 40.800 -0.022 0.000 1.221 71 D HN 0.086 nan 8.370 nan 0.000 0.567 72 P HA -0.014 nan 4.420 nan 0.000 0.229 72 P C 0.501 177.794 177.300 -0.012 0.000 1.160 72 P CA 0.272 63.362 63.100 -0.016 0.000 0.777 72 P CB 0.265 31.956 31.700 -0.014 0.000 0.814 73 N N 0.682 119.375 118.700 -0.012 0.000 1.222 73 N HA -0.212 4.524 4.740 -0.006 0.000 0.134 73 N C -0.249 175.256 175.510 -0.008 0.000 0.787 73 N CA 2.320 55.364 53.050 -0.009 0.000 0.929 73 N CB -1.726 36.757 38.487 -0.006 0.000 1.170 73 N HN 0.149 nan 8.380 nan 0.000 0.541 74 D N -0.288 120.108 120.400 -0.007 0.000 2.491 74 D HA 0.204 4.841 4.640 -0.006 0.000 0.228 74 D C 0.356 176.650 176.300 -0.010 0.000 1.183 74 D CA 0.410 54.406 54.000 -0.007 0.000 0.827 74 D CB -0.913 39.883 40.800 -0.006 0.000 0.989 74 D HN 0.690 nan 8.370 nan 0.000 0.494 75 T N -3.259 111.288 114.554 -0.011 0.000 2.897 75 T HA 0.351 4.698 4.350 -0.006 0.000 0.278 75 T C 0.774 175.465 174.700 -0.016 0.000 0.981 75 T CA -0.726 61.365 62.100 -0.015 0.000 0.973 75 T CB 1.736 70.594 68.868 -0.016 0.000 1.092 75 T HN -0.049 nan 8.240 nan 0.000 0.543 76 E N -0.067 120.122 120.200 -0.018 0.000 2.476 76 E HA 0.214 4.560 4.350 -0.006 0.000 0.191 76 E C 0.166 176.755 176.600 -0.018 0.000 1.064 76 E CA -0.176 56.214 56.400 -0.017 0.000 0.866 76 E CB -0.108 29.581 29.700 -0.019 0.000 0.952 76 E HN 0.473 nan 8.360 nan 0.000 0.492 77 L N 1.340 122.552 121.223 -0.019 0.000 2.472 77 L HA 0.151 4.487 4.340 -0.006 0.000 0.260 77 L C 0.505 177.365 176.870 -0.017 0.000 1.209 77 L CA 0.213 55.041 54.840 -0.019 0.000 0.817 77 L CB 0.500 42.547 42.059 -0.021 0.000 1.106 77 L HN -0.011 nan 8.230 nan 0.000 0.479 78 E N 0.238 120.428 120.200 -0.016 0.000 2.227 78 E HA 0.229 4.576 4.350 -0.006 0.000 0.268 78 E C -1.091 175.500 176.600 -0.014 0.000 0.907 78 E CA -0.828 55.564 56.400 -0.014 0.000 0.786 78 E CB 2.046 31.739 29.700 -0.012 0.000 1.191 78 E HN 0.425 nan 8.360 nan 0.000 0.411 79 E N 0.476 120.670 120.200 -0.012 0.000 2.529 79 E HA 0.020 4.367 4.350 -0.006 0.000 0.259 79 E C 0.693 177.287 176.600 -0.010 0.000 0.966 79 E CA 1.239 57.633 56.400 -0.010 0.000 0.937 79 E CB 0.130 29.826 29.700 -0.005 0.000 0.923 79 E HN 0.774 nan 8.360 nan 0.000 0.468 80 G N 3.858 112.651 108.800 -0.011 0.000 2.199 80 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.254 80 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.254 80 G C -0.170 174.720 174.900 -0.016 0.000 0.982 80 G CA 0.133 45.226 45.100 -0.011 0.000 0.632 80 G HN 0.658 nan 8.290 nan 0.000 0.529 81 D N 0.901 121.289 120.400 -0.019 0.000 2.472 81 D HA 0.322 4.958 4.640 -0.006 0.000 0.237 81 D C 1.001 177.285 176.300 -0.026 0.000 1.141 81 D CA 0.158 54.145 54.000 -0.022 0.000 0.875 81 D CB 0.563 41.349 40.800 -0.023 0.000 1.192 81 D HN 0.139 nan 8.370 nan 0.000 0.450 82 I N 2.895 123.450 120.570 -0.026 0.000 2.342 82 I HA 0.174 4.340 4.170 -0.006 0.000 0.291 82 I C 0.404 176.507 176.117 -0.023 0.000 1.010 82 I CA -0.652 60.633 61.300 -0.026 0.000 1.308 82 I CB 0.590 38.570 38.000 -0.033 0.000 1.400 82 I HN 0.052 nan 8.210 nan 0.000 0.488 83 V N 5.085 124.992 119.914 -0.013 0.000 2.962 83 V HA 0.753 4.870 4.120 -0.006 0.000 0.313 83 V C -0.581 175.529 176.094 0.028 0.000 1.099 83 V CA -0.769 61.532 62.300 0.001 0.000 0.971 83 V CB 2.246 34.069 31.823 -0.000 0.000 1.028 83 V HN 0.304 nan 8.190 nan 0.000 0.430 84 V N 4.552 124.485 119.914 0.031 0.000 2.409 84 V HA 0.549 4.665 4.120 -0.006 0.000 0.291 84 V C -2.314 173.766 176.094 -0.022 0.000 1.020 84 V CA -1.565 60.764 62.300 0.049 0.000 0.848 84 V CB 2.113 34.026 31.823 0.150 0.000 0.990 84 V HN 0.942 nan 8.190 nan 0.000 0.430 85 P HA 0.244 nan 4.420 nan 0.000 0.284 85 P C 0.024 177.221 177.300 -0.173 0.000 1.253 85 P CA -0.053 62.954 63.100 -0.155 0.000 0.800 85 P CB 1.075 32.535 31.700 -0.400 0.000 0.961 86 T N -0.853 113.548 114.554 -0.255 0.000 2.766 86 T HA 0.130 4.476 4.350 -0.006 0.000 0.295 86 T C 1.239 176.011 174.700 0.120 0.000 1.024 86 T CA -0.372 61.593 62.100 -0.224 0.000 1.018 86 T CB -0.003 68.716 68.868 -0.247 0.000 1.002 86 T HN 0.117 nan 8.240 nan 0.000 0.532 87 V N 0.144 120.177 119.914 0.198 0.000 2.795 87 V HA 0.215 4.332 4.120 -0.006 0.000 0.243 87 V C 1.591 177.757 176.094 0.119 0.000 1.069 87 V CA 0.662 63.098 62.300 0.226 0.000 1.089 87 V CB -0.459 31.510 31.823 0.243 0.000 0.756 87 V HN 0.722 nan 8.190 nan 0.000 0.471 88 R N 1.073 121.608 120.500 0.059 0.000 2.410 88 R HA 0.522 4.858 4.340 -0.006 0.000 0.288 88 R C -0.412 175.935 176.300 0.077 0.000 1.051 88 R CA -0.336 55.815 56.100 0.084 0.000 1.021 88 R CB 0.830 31.126 30.300 -0.007 0.000 1.032 88 R HN 0.188 nan 8.270 nan 0.000 0.481 89 R N 2.237 122.851 120.500 0.189 0.000 2.771 89 R HA 0.421 4.758 4.340 -0.006 0.000 0.274 89 R C -2.678 173.457 176.300 -0.274 0.000 0.987 89 R CA -2.659 53.425 56.100 -0.027 0.000 0.908 89 R CB 1.400 31.715 30.300 0.027 0.000 1.213 89 R HN 0.424 nan 8.270 nan 0.000 0.468 90 P HA 0.090 nan 4.420 nan 0.000 0.267 90 P C -2.182 174.699 177.300 -0.698 0.000 1.200 90 P CA -0.821 61.663 63.100 -1.026 0.000 0.772 90 P CB -0.085 31.101 31.700 -0.856 0.000 0.855 91 P HA 0.064 nan 4.420 nan 0.000 0.289 91 P C 0.486 177.382 177.300 -0.673 0.000 1.299 91 P CA -0.172 62.153 63.100 -1.293 0.000 0.766 91 P CB 0.448 31.648 31.700 -0.833 0.000 1.226 92 A N 0.664 123.228 122.820 -0.427 0.000 1.917 92 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 92 A C 2.276 179.811 177.584 -0.081 0.000 1.182 92 A CA 2.835 54.842 52.037 -0.050 0.000 0.633 92 A CB -2.050 17.012 19.000 0.104 0.000 0.819 92 A HN 0.674 nan 8.150 nan 0.000 0.448 93 S N -1.532 114.102 115.700 -0.109 0.000 2.469 93 S HA 0.341 4.808 4.470 -0.006 0.000 0.238 93 S C 1.234 175.786 174.600 -0.081 0.000 0.998 93 S CA 1.235 59.390 58.200 -0.075 0.000 0.957 93 S CB -0.933 62.228 63.200 -0.066 0.000 0.764 93 S HN 2.193 nan 8.310 nan 0.000 0.514 94 G N -0.298 108.424 108.800 -0.129 0.000 2.483 94 G HA2 0.009 3.966 3.960 -0.006 0.000 0.521 94 G HA3 0.009 3.966 3.960 -0.006 0.000 0.521 94 G C -0.316 174.499 174.900 -0.142 0.000 1.278 94 G CA -0.418 44.611 45.100 -0.119 0.000 0.965 94 G HN 0.548 nan 8.290 nan 0.000 0.504 95 T N 0.199 114.689 114.554 -0.105 0.000 2.748 95 T HA 0.522 4.868 4.350 -0.006 0.000 0.304 95 T C 0.593 175.312 174.700 0.030 0.000 1.041 95 T CA 1.097 63.153 62.100 -0.073 0.000 1.033 95 T CB 0.087 68.949 68.868 -0.010 0.000 0.995 95 T HN 1.635 nan 8.240 nan 0.000 0.536 96 N N -0.656 118.134 118.700 0.151 0.000 3.039 96 N HA 0.227 4.964 4.740 -0.006 0.000 0.257 96 N C 0.578 176.188 175.510 0.166 0.000 1.497 96 N CA -0.390 52.758 53.050 0.164 0.000 0.861 96 N CB 0.449 39.066 38.487 0.217 0.000 1.479 96 N HN 0.630 nan 8.380 nan 0.000 0.547 97 E N -0.791 119.432 120.200 0.039 0.000 2.160 97 E HA -0.287 4.059 4.350 -0.006 0.000 0.195 97 E C 0.633 177.150 176.600 -0.138 0.000 0.991 97 E CA 1.348 57.686 56.400 -0.102 0.000 0.810 97 E CB -0.636 28.910 29.700 -0.256 0.000 0.742 97 E HN 0.623 nan 8.360 nan 0.000 0.466 98 Y N -0.150 120.178 120.300 0.047 0.000 2.242 98 Y HA -0.097 4.450 4.550 -0.006 0.000 0.291 98 Y C 1.973 177.778 175.900 -0.159 0.000 1.137 98 Y CA 1.197 59.251 58.100 -0.076 0.000 1.181 98 Y CB -0.268 38.110 38.460 -0.137 0.000 0.989 98 Y HN 0.002 nan 8.280 nan 0.000 0.527 99 F N 0.016 120.050 119.950 0.140 0.000 2.187 99 F HA -0.100 4.423 4.527 -0.006 0.000 0.295 99 F C 2.160 178.011 175.800 0.085 0.000 1.091 99 F CA 1.227 59.292 58.000 0.107 0.000 1.308 99 F CB -0.416 38.658 39.000 0.125 0.000 1.030 99 F HN 0.003 nan 8.300 nan 0.000 0.487 100 E N 0.016 120.347 120.200 0.219 0.000 2.110 100 E HA -0.167 4.180 4.350 -0.006 0.000 0.193 100 E C 1.750 178.392 176.600 0.070 0.000 0.988 100 E CA 0.934 57.407 56.400 0.120 0.000 0.804 100 E CB -0.139 29.605 29.700 0.072 0.000 0.745 100 E HN 0.357 nan 8.360 nan 0.000 0.458 101 R N 0.764 121.284 120.500 0.034 0.000 2.320 101 R HA 0.002 4.339 4.340 -0.006 0.000 0.211 101 R C -0.467 175.850 176.300 0.028 0.000 0.931 101 R CA 0.158 56.266 56.100 0.013 0.000 1.071 101 R CB 0.227 30.509 30.300 -0.030 0.000 1.025 101 R HN 0.050 nan 8.270 nan 0.000 0.495 102 D N 1.620 122.046 120.400 0.043 0.000 2.746 102 D HA -0.173 4.463 4.640 -0.006 0.000 0.236 102 D C -0.351 175.910 176.300 -0.065 0.000 1.129 102 D CA 1.277 55.307 54.000 0.051 0.000 0.691 102 D CB -1.182 39.707 40.800 0.148 0.000 1.077 102 D HN 0.607 nan 8.370 nan 0.000 0.432 103 Q N -2.208 117.499 119.800 -0.154 0.000 2.563 103 Q HA 0.306 4.643 4.340 -0.006 0.000 0.367 103 Q C -2.319 173.519 176.000 -0.271 0.000 0.845 103 Q CA -1.074 54.638 55.803 -0.152 0.000 1.077 103 Q CB 1.291 30.049 28.738 0.032 0.000 1.409 103 Q HN -0.046 nan 8.270 nan 0.000 0.396 104 P HA -0.219 nan 4.420 nan 0.000 0.220 104 P C 0.715 177.685 177.300 -0.550 0.000 1.148 104 P CA 1.381 63.954 63.100 -0.878 0.000 0.803 104 P CB 0.092 30.987 31.700 -1.342 0.000 0.782 105 D N -0.940 119.243 120.400 -0.362 0.000 2.309 105 D HA -0.132 4.505 4.640 -0.006 0.000 0.212 105 D C 1.268 177.425 176.300 -0.239 0.000 0.968 105 D CA 0.960 54.819 54.000 -0.234 0.000 0.882 105 D CB -0.416 40.360 40.800 -0.040 0.000 0.918 105 D HN 0.133 nan 8.370 nan 0.000 0.503 106 M N 0.552 120.026 119.600 -0.211 0.000 2.428 106 M HA 0.281 4.758 4.480 -0.006 0.000 0.239 106 M C 0.848 176.827 176.300 -0.536 0.000 1.121 106 M CA -0.510 54.671 55.300 -0.199 0.000 1.019 106 M CB -0.251 32.371 32.600 0.038 0.000 1.485 106 M HN -0.047 nan 8.290 nan 0.000 0.484 107 A N 3.507 125.922 122.820 -0.675 0.000 2.477 107 A HA 0.439 4.756 4.320 -0.006 0.000 0.246 107 A C -1.998 175.385 177.584 -0.335 0.000 1.078 107 A CA -0.783 50.725 52.037 -0.882 0.000 0.770 107 A CB -0.566 18.224 19.000 -0.350 0.000 1.011 107 A HN 0.134 nan 8.150 nan 0.000 0.494 108 P HA 0.140 nan 4.420 nan 0.000 0.277 108 P C -0.632 176.729 177.300 0.101 0.000 1.271 108 P CA -0.633 62.458 63.100 -0.017 0.000 0.795 108 P CB 0.408 32.079 31.700 -0.048 0.000 1.101 109 D N -0.198 120.237 120.400 0.060 0.000 2.648 109 D HA 0.055 4.692 4.640 -0.006 0.000 0.229 109 D C 1.584 177.774 176.300 -0.184 0.000 1.119 109 D CA 2.457 56.391 54.000 -0.110 0.000 0.850 109 D CB -0.162 40.613 40.800 -0.041 0.000 1.169 109 D HN 0.738 nan 8.370 nan 0.000 0.489 110 G N 2.849 111.445 108.800 -0.340 0.000 2.179 110 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.260 110 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.260 110 G C 0.862 175.643 174.900 -0.198 0.000 0.977 110 G CA 0.452 45.420 45.100 -0.221 0.000 0.641 110 G HN 0.540 nan 8.290 nan 0.000 0.533 111 M N -0.452 119.037 119.600 -0.186 0.000 2.484 111 M HA 0.415 4.892 4.480 -0.006 0.000 0.307 111 M C 0.061 176.448 176.300 0.145 0.000 1.149 111 M CA -0.076 55.222 55.300 -0.002 0.000 0.972 111 M CB 0.400 33.064 32.600 0.107 0.000 1.400 111 M HN 0.531 nan 8.290 nan 0.000 0.508 112 Y N -2.897 117.397 120.300 -0.011 0.000 2.624 112 Y HA 0.705 5.251 4.550 -0.006 0.000 0.334 112 Y C -1.757 174.149 175.900 0.009 0.000 1.155 112 Y CA -2.139 55.986 58.100 0.043 0.000 1.046 112 Y CB 0.699 39.243 38.460 0.141 0.000 1.316 112 Y HN -0.165 nan 8.280 nan 0.000 0.457 113 F N 1.045 121.124 119.950 0.216 0.000 2.470 113 F HA 0.599 5.122 4.527 -0.006 0.000 0.329 113 F C -0.205 175.745 175.800 0.249 0.000 1.072 113 F CA -1.614 56.461 58.000 0.125 0.000 0.989 113 F CB 2.022 41.019 39.000 -0.005 0.000 1.193 113 F HN 0.567 nan 8.300 nan 0.000 0.481 114 E N 1.661 122.076 120.200 0.359 0.000 2.155 114 E HA 0.312 4.659 4.350 -0.006 0.000 0.264 114 E C -0.634 175.984 176.600 0.030 0.000 0.886 114 E CA -0.822 55.683 56.400 0.175 0.000 0.752 114 E CB 1.448 31.230 29.700 0.138 0.000 1.133 114 E HN 0.375 nan 8.360 nan 0.000 0.414 115 R N 1.220 121.712 120.500 -0.013 0.000 2.484 115 R HA 0.112 4.448 4.340 -0.006 0.000 0.293 115 R C 0.985 177.172 176.300 -0.187 0.000 1.023 115 R CA 0.979 56.967 56.100 -0.187 0.000 1.037 115 R CB 0.330 30.403 30.300 -0.378 0.000 0.951 115 R HN 0.957 nan 8.270 nan 0.000 0.418 116 G N 2.411 111.091 108.800 -0.200 0.000 2.179 116 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.260 116 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.260 116 G C 0.557 175.417 174.900 -0.066 0.000 0.977 116 G CA 0.350 45.389 45.100 -0.102 0.000 0.641 116 G HN 0.626 nan 8.290 nan 0.000 0.533 117 I N -1.831 118.672 120.570 -0.111 0.000 3.814 117 I HA 0.415 4.581 4.170 -0.006 0.000 0.264 117 I C 0.278 176.277 176.117 -0.195 0.000 1.145 117 I CA 0.345 61.572 61.300 -0.122 0.000 1.375 117 I CB 1.206 39.154 38.000 -0.087 0.000 1.638 117 I HN 0.172 nan 8.210 nan 0.000 0.432 118 V N 1.300 121.122 119.914 -0.154 0.000 2.524 118 V HA 0.650 4.767 4.120 -0.006 0.000 0.297 118 V C 0.414 176.367 176.094 -0.236 0.000 1.035 118 V CA 0.419 62.610 62.300 -0.181 0.000 0.867 118 V CB 0.881 32.629 31.823 -0.125 0.000 1.004 118 V HN 0.679 nan 8.190 nan 0.000 0.426 119 G N 4.654 113.204 108.800 -0.418 0.000 2.184 119 G HA2 0.105 4.061 3.960 -0.006 0.000 0.264 119 G HA3 0.105 4.061 3.960 -0.006 0.000 0.264 119 G C 0.364 174.598 174.900 -1.110 0.000 0.975 119 G CA 0.243 44.840 45.100 -0.837 0.000 0.642 119 G HN 2.284 nan 8.290 nan 0.000 0.536 120 A N -0.369 122.053 122.820 -0.664 0.000 2.547 120 A HA 0.673 4.990 4.320 -0.006 0.000 0.297 120 A C -0.243 177.090 177.584 -0.418 0.000 1.056 120 A CA -0.614 51.103 52.037 -0.534 0.000 0.688 120 A CB 0.825 19.664 19.000 -0.269 0.000 1.282 120 A HN 0.460 nan 8.150 nan 0.000 0.400 121 H N 0.820 119.748 119.070 -0.236 0.000 2.897 121 H HA 0.293 4.846 4.556 -0.006 0.000 0.347 121 H C 1.236 176.375 175.328 -0.315 0.000 1.068 121 H CA 1.433 57.349 56.048 -0.220 0.000 1.426 121 H CB 0.892 30.571 29.762 -0.139 0.000 1.410 121 H HN 0.908 nan 8.280 nan 0.000 0.597 122 G N 0.944 109.629 108.800 -0.192 0.000 2.582 122 G HA2 0.096 4.053 3.960 -0.006 0.000 0.232 122 G HA3 0.096 4.053 3.960 -0.006 0.000 0.232 122 G C -0.077 174.485 174.900 -0.563 0.000 1.458 122 G CA -0.334 44.479 45.100 -0.478 0.000 1.062 122 G HN 0.694 nan 8.290 nan 0.000 0.566 123 Y N -0.979 119.218 120.300 -0.171 0.000 2.481 123 Y HA 0.338 4.884 4.550 -0.006 0.000 0.247 123 Y C 1.744 177.480 175.900 -0.273 0.000 1.151 123 Y CA -0.253 57.644 58.100 -0.338 0.000 1.238 123 Y CB 0.486 38.631 38.460 -0.526 0.000 1.179 123 Y HN 0.042 nan 8.280 nan 0.000 0.524 124 M N 2.139 121.704 119.600 -0.058 0.000 3.706 124 M HA 0.123 4.600 4.480 -0.006 0.000 0.204 124 M C -0.257 175.973 176.300 -0.117 0.000 1.455 124 M CA 0.109 55.374 55.300 -0.057 0.000 1.659 124 M CB -0.501 32.234 32.600 0.224 0.000 1.076 124 M HN 0.136 nan 8.290 nan 0.000 0.577 125 S N -2.139 113.322 115.700 -0.398 0.000 2.618 125 S HA 0.416 4.883 4.470 -0.006 0.000 0.277 125 S C 0.413 174.771 174.600 -0.403 0.000 1.138 125 S CA -1.076 57.010 58.200 -0.190 0.000 0.844 125 S CB 1.683 64.886 63.200 0.005 0.000 1.127 125 S HN 0.482 nan 8.310 nan 0.000 0.474 126 E N -0.233 119.916 120.200 -0.085 0.000 2.153 126 E HA 0.037 4.383 4.350 -0.006 0.000 0.194 126 E C -0.670 175.619 176.600 -0.518 0.000 0.988 126 E CA 1.349 57.641 56.400 -0.181 0.000 0.811 126 E CB -0.046 29.685 29.700 0.051 0.000 0.746 126 E HN 0.564 nan 8.360 nan 0.000 0.466 127 F N -0.888 119.066 119.950 0.005 0.000 2.599 127 F HA 0.425 4.949 4.527 -0.006 0.000 0.311 127 F C -0.478 175.397 175.800 0.124 0.000 1.076 127 F CA -1.403 56.590 58.000 -0.011 0.000 0.937 127 F CB 1.665 40.648 39.000 -0.029 0.000 1.282 127 F HN -0.187 nan 8.300 nan 0.000 0.460 128 F N -1.303 118.768 119.950 0.203 0.000 2.686 128 F HA 0.839 5.363 4.527 -0.005 0.000 0.311 128 F C -0.888 175.012 175.800 0.166 0.000 1.128 128 F CA -1.159 56.947 58.000 0.178 0.000 0.946 128 F CB 1.333 40.467 39.000 0.223 0.000 1.336 128 F HN 0.477 nan 8.300 nan 0.000 0.457 129 T N -0.878 113.888 114.554 0.353 0.000 2.918 129 T HA 0.850 5.196 4.350 -0.006 0.000 0.286 129 T C -0.751 174.183 174.700 0.389 0.000 1.026 129 T CA -0.685 61.553 62.100 0.229 0.000 1.031 129 T CB 1.615 70.576 68.868 0.155 0.000 1.046 129 T HN 0.846 nan 8.240 nan 0.000 0.479 130 S N 1.740 117.610 115.700 0.284 0.000 2.547 130 S HA 0.618 5.084 4.470 -0.006 0.000 0.270 130 S C -2.986 171.736 174.600 0.204 0.000 1.150 130 S CA -1.043 57.344 58.200 0.311 0.000 0.850 130 S CB 1.900 65.345 63.200 0.410 0.000 1.118 130 S HN 0.646 nan 8.310 nan 0.000 0.461 131 P HA 0.121 nan 4.420 nan 0.000 0.266 131 P C 0.673 177.991 177.300 0.030 0.000 1.195 131 P CA 0.105 63.263 63.100 0.096 0.000 0.768 131 P CB 0.401 32.146 31.700 0.075 0.000 0.838 132 E N 4.423 124.608 120.200 -0.025 0.000 2.097 132 E HA -0.297 4.050 4.350 -0.006 0.000 0.196 132 E C 1.423 177.962 176.600 -0.102 0.000 1.000 132 E CA 1.667 58.040 56.400 -0.045 0.000 0.804 132 E CB -0.095 29.576 29.700 -0.047 0.000 0.740 132 E HN 0.458 nan 8.360 nan 0.000 0.454 133 K N -0.740 119.526 120.400 -0.222 0.000 2.360 133 K HA -0.162 4.155 4.320 -0.006 0.000 0.201 133 K C 0.680 177.087 176.600 -0.322 0.000 1.046 133 K CA 1.239 57.334 56.287 -0.321 0.000 0.945 133 K CB -0.134 32.095 32.500 -0.451 0.000 0.750 133 K HN 0.236 nan 8.250 nan 0.000 0.464 134 Y N 1.183 121.491 120.300 0.014 0.000 2.555 134 Y HA 0.372 4.919 4.550 -0.005 0.000 0.259 134 Y C 0.088 175.939 175.900 -0.081 0.000 1.179 134 Y CA -0.747 57.340 58.100 -0.023 0.000 1.230 134 Y CB 0.377 38.886 38.460 0.083 0.000 1.146 134 Y HN -0.102 nan 8.280 nan 0.000 0.526 135 L N 0.935 122.181 121.223 0.037 0.000 2.287 135 L HA 0.491 4.828 4.340 -0.006 0.000 0.287 135 L C -0.687 176.149 176.870 -0.056 0.000 1.022 135 L CA -0.841 54.001 54.840 0.003 0.000 0.814 135 L CB 1.587 43.665 42.059 0.031 0.000 1.217 135 L HN -0.269 nan 8.230 nan 0.000 0.420 136 V N 4.244 124.108 119.914 -0.083 0.000 2.350 136 V HA 0.344 4.460 4.120 -0.006 0.000 0.276 136 V C 0.437 176.519 176.094 -0.020 0.000 1.028 136 V CA -0.694 61.567 62.300 -0.065 0.000 0.860 136 V CB 1.286 33.067 31.823 -0.071 0.000 0.990 136 V HN 0.683 nan 8.190 nan 0.000 0.453 137 R N 4.495 124.982 120.500 -0.021 0.000 2.537 137 R HA 0.502 4.838 4.340 -0.006 0.000 0.280 137 R C -0.122 176.168 176.300 -0.016 0.000 1.058 137 R CA 0.036 56.125 56.100 -0.018 0.000 1.057 137 R CB 0.572 30.860 30.300 -0.021 0.000 0.973 137 R HN 0.830 nan 8.270 nan 0.000 0.438 138 I N -0.187 120.366 120.570 -0.028 0.000 2.892 138 I HA 0.613 4.780 4.170 -0.006 0.000 0.306 138 I C -2.487 173.592 176.117 -0.063 0.000 1.078 138 I CA -3.371 57.898 61.300 -0.050 0.000 1.032 138 I CB 2.144 40.096 38.000 -0.080 0.000 1.229 138 I HN 0.331 nan 8.210 nan 0.000 0.435 139 P HA 0.125 nan 4.420 nan 0.000 0.266 139 P C 0.198 177.453 177.300 -0.075 0.000 1.195 139 P CA -0.149 62.912 63.100 -0.065 0.000 0.768 139 P CB 0.662 32.324 31.700 -0.064 0.000 0.838 140 R N 2.452 122.923 120.500 -0.049 0.000 2.105 140 R HA -0.152 4.184 4.340 -0.006 0.000 0.239 140 R C 1.731 178.002 176.300 -0.048 0.000 1.135 140 R CA 2.172 58.247 56.100 -0.042 0.000 0.967 140 R CB -0.499 29.787 30.300 -0.024 0.000 0.861 140 R HN 0.584 nan 8.270 nan 0.000 0.442 141 S N -0.302 115.371 115.700 -0.044 0.000 2.507 141 S HA -0.096 4.370 4.470 -0.006 0.000 0.235 141 S C 1.363 175.921 174.600 -0.070 0.000 0.988 141 S CA 0.628 58.809 58.200 -0.031 0.000 0.944 141 S CB 0.070 63.269 63.200 -0.002 0.000 0.762 141 S HN 0.497 nan 8.310 nan 0.000 0.526 142 Q N 0.342 120.039 119.800 -0.172 0.000 2.360 142 Q HA 0.389 4.726 4.340 -0.006 0.000 0.202 142 Q C 2.111 177.957 176.000 -0.258 0.000 0.915 142 Q CA 0.340 55.919 55.803 -0.374 0.000 0.943 142 Q CB -0.142 28.185 28.738 -0.685 0.000 1.064 142 Q HN 0.733 nan 8.270 nan 0.000 0.511 143 A N 1.647 124.393 122.820 -0.124 0.000 1.883 143 A HA -0.260 4.057 4.320 -0.006 0.000 0.217 143 A C 1.841 179.414 177.584 -0.018 0.000 1.186 143 A CA 1.504 53.505 52.037 -0.061 0.000 0.624 143 A CB -0.267 18.719 19.000 -0.025 0.000 0.822 143 A HN 0.341 nan 8.150 nan 0.000 0.444 144 E N -0.740 119.459 120.200 -0.001 0.000 2.118 144 E HA -0.100 4.247 4.350 -0.006 0.000 0.195 144 E C 0.854 177.498 176.600 0.073 0.000 0.992 144 E CA 1.020 57.455 56.400 0.058 0.000 0.804 144 E CB -0.136 29.598 29.700 0.057 0.000 0.741 144 E HN 0.590 nan 8.360 nan 0.000 0.458 145 L N -0.334 120.853 121.223 -0.060 0.000 2.965 145 L HA 0.251 4.587 4.340 -0.006 0.000 0.254 145 L C 1.662 178.229 176.870 -0.505 0.000 1.220 145 L CA -0.336 54.321 54.840 -0.306 0.000 1.023 145 L CB 0.799 42.839 42.059 -0.033 0.000 1.355 145 L HN 0.108 nan 8.230 nan 0.000 0.545 146 G N 0.591 109.216 108.800 -0.292 0.000 2.534 146 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.217 146 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.217 146 G C 1.248 176.064 174.900 -0.140 0.000 1.128 146 G CA 0.232 45.190 45.100 -0.237 0.000 0.784 146 G HN 0.527 nan 8.290 nan 0.000 0.542 147 F N -0.163 119.789 119.950 0.003 0.000 2.546 147 F HA 0.267 4.790 4.527 -0.006 0.000 0.298 147 F C 1.799 177.610 175.800 0.017 0.000 1.120 147 F CA 0.123 58.127 58.000 0.007 0.000 1.456 147 F CB -0.304 38.697 39.000 0.002 0.000 1.088 147 F HN 0.032 nan 8.300 nan 0.000 0.572 148 L N 0.148 121.136 121.223 -0.393 0.000 2.492 148 L HA -0.047 4.290 4.340 -0.006 0.000 0.223 148 L C 2.281 179.125 176.870 -0.044 0.000 1.132 148 L CA -0.068 54.679 54.840 -0.156 0.000 0.850 148 L CB -0.429 41.533 42.059 -0.162 0.000 0.966 148 L HN 0.181 nan 8.230 nan 0.000 0.454 149 I N 0.075 120.606 120.570 -0.065 0.000 2.226 149 I HA -0.258 3.909 4.170 -0.006 0.000 0.245 149 I C 2.622 178.621 176.117 -0.197 0.000 1.100 149 I CA 1.373 62.629 61.300 -0.075 0.000 1.374 149 I CB -0.901 37.076 38.000 -0.038 0.000 1.057 149 I HN 0.387 nan 8.210 nan 0.000 0.413 150 E N 1.502 121.620 120.200 -0.136 0.000 2.031 150 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 150 E C -0.537 175.957 176.600 -0.177 0.000 0.994 150 E CA 1.635 57.886 56.400 -0.247 0.000 0.800 150 E CB -1.046 28.706 29.700 0.088 0.000 0.752 150 E HN 0.255 nan 8.360 nan 0.000 0.447 151 P HA -0.103 nan 4.420 nan 0.000 0.218 151 P C 1.839 179.121 177.300 -0.030 0.000 1.149 151 P CA 1.086 64.191 63.100 0.009 0.000 0.817 151 P CB -0.218 31.520 31.700 0.064 0.000 0.785 152 I N 0.705 121.243 120.570 -0.053 0.000 2.208 152 I HA -0.251 3.915 4.170 -0.006 0.000 0.245 152 I C 2.667 178.728 176.117 -0.094 0.000 1.097 152 I CA 2.108 63.377 61.300 -0.051 0.000 1.363 152 I CB -0.877 37.113 38.000 -0.016 0.000 1.051 152 I HN 0.085 nan 8.210 nan 0.000 0.413 153 S N 1.167 116.739 115.700 -0.214 0.000 2.399 153 S HA -0.149 4.318 4.470 -0.006 0.000 0.231 153 S C 2.041 176.538 174.600 -0.171 0.000 1.022 153 S CA 0.742 58.789 58.200 -0.255 0.000 0.983 153 S CB -0.491 62.273 63.200 -0.726 0.000 0.803 153 S HN 0.265 nan 8.310 nan 0.000 0.480 154 I N 2.631 123.120 120.570 -0.136 0.000 2.163 154 I HA -0.139 4.027 4.170 -0.006 0.000 0.243 154 I C 2.613 178.711 176.117 -0.032 0.000 1.085 154 I CA 1.688 62.944 61.300 -0.074 0.000 1.347 154 I CB -2.096 35.901 38.000 -0.005 0.000 1.044 154 I HN 0.376 nan 8.210 nan 0.000 0.408 155 T N 0.585 115.156 114.554 0.029 0.000 2.821 155 T HA -0.100 4.246 4.350 -0.006 0.000 0.267 155 T C 1.756 176.464 174.700 0.013 0.000 1.046 155 T CA 0.835 62.994 62.100 0.099 0.000 1.139 155 T CB -0.056 68.823 68.868 0.019 0.000 0.871 155 T HN 0.297 nan 8.240 nan 0.000 0.454 156 E N 1.440 121.619 120.200 -0.034 0.000 2.085 156 E HA -0.160 4.186 4.350 -0.006 0.000 0.194 156 E C 2.152 178.699 176.600 -0.089 0.000 0.994 156 E CA 1.111 57.503 56.400 -0.013 0.000 0.801 156 E CB -0.231 29.508 29.700 0.066 0.000 0.743 156 E HN 0.500 nan 8.360 nan 0.000 0.453 157 K N 0.735 120.932 120.400 -0.339 0.000 2.025 157 K HA -0.080 4.236 4.320 -0.006 0.000 0.207 157 K C 2.182 178.684 176.600 -0.162 0.000 1.049 157 K CA 1.225 57.188 56.287 -0.541 0.000 0.933 157 K CB -0.115 31.907 32.500 -0.797 0.000 0.714 157 K HN 0.051 nan 8.250 nan 0.000 0.438 158 A N 1.529 124.278 122.820 -0.118 0.000 1.908 158 A HA -0.147 4.170 4.320 -0.006 0.000 0.218 158 A C 2.150 179.731 177.584 -0.005 0.000 1.181 158 A CA 1.464 53.478 52.037 -0.038 0.000 0.627 158 A CB -0.668 18.352 19.000 0.034 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.445 159 L N -1.035 120.135 121.223 -0.089 0.000 2.056 159 L HA -0.189 4.147 4.340 -0.006 0.000 0.207 159 L C 2.668 179.278 176.870 -0.433 0.000 1.078 159 L CA 1.730 56.294 54.840 -0.460 0.000 0.749 159 L CB -0.584 41.169 42.059 -0.510 0.000 0.901 159 L HN 0.597 nan 8.230 nan 0.000 0.433 160 E N -0.253 119.890 120.200 -0.095 0.000 2.058 160 E HA -0.258 4.089 4.350 -0.006 0.000 0.194 160 E C 2.141 178.779 176.600 0.063 0.000 0.997 160 E CA 1.444 57.875 56.400 0.051 0.000 0.801 160 E CB -0.009 29.799 29.700 0.180 0.000 0.746 160 E HN 0.580 nan 8.360 nan 0.000 0.450 161 H N -0.820 118.237 119.070 -0.023 0.000 2.363 161 H HA -0.029 4.524 4.556 -0.006 0.000 0.301 161 H C 2.113 177.452 175.328 0.018 0.000 1.074 161 H CA 0.916 56.969 56.048 0.008 0.000 1.354 161 H CB 0.041 29.801 29.762 -0.002 0.000 1.397 161 H HN 0.288 nan 8.280 nan 0.000 0.516 162 A N 1.293 124.188 122.820 0.124 0.000 1.877 162 A HA -0.205 4.112 4.320 -0.006 0.000 0.216 162 A C 1.987 179.662 177.584 0.153 0.000 1.186 162 A CA 1.434 53.551 52.037 0.134 0.000 0.620 162 A CB -0.854 18.285 19.000 0.232 0.000 0.822 162 A HN 0.324 nan 8.150 nan 0.000 0.443 163 Y N -0.244 120.066 120.300 0.018 0.000 2.242 163 Y HA -0.012 4.534 4.550 -0.006 0.000 0.291 163 Y C 2.960 178.831 175.900 -0.047 0.000 1.137 163 Y CA 0.076 58.172 58.100 -0.007 0.000 1.181 163 Y CB -1.346 37.149 38.460 0.057 0.000 0.989 163 Y HN 0.346 nan 8.280 nan 0.000 0.527 164 A N 0.126 123.017 122.820 0.118 0.000 1.940 164 A HA -0.228 4.089 4.320 -0.006 0.000 0.219 164 A C 2.528 180.118 177.584 0.008 0.000 1.176 164 A CA 2.262 54.318 52.037 0.032 0.000 0.631 164 A CB -1.096 17.884 19.000 -0.033 0.000 0.814 164 A HN 0.483 nan 8.150 nan 0.000 0.446 165 S N -0.737 114.971 115.700 0.012 0.000 2.442 165 S HA -0.115 4.352 4.470 -0.006 0.000 0.236 165 S C 1.525 176.108 174.600 -0.029 0.000 1.007 165 S CA 1.043 59.244 58.200 0.002 0.000 0.965 165 S CB -0.256 62.952 63.200 0.014 0.000 0.773 165 S HN 0.507 nan 8.310 nan 0.000 0.504 166 R N 1.408 121.827 120.500 -0.135 0.000 2.427 166 R HA 0.271 4.608 4.340 -0.006 0.000 0.262 166 R C 1.700 177.810 176.300 -0.316 0.000 0.943 166 R CA 0.728 56.647 56.100 -0.303 0.000 1.081 166 R CB -0.528 29.263 30.300 -0.848 0.000 1.166 166 R HN 0.714 nan 8.270 nan 0.000 0.534 167 S N -0.593 115.038 115.700 -0.114 0.000 2.562 167 S HA 0.098 4.565 4.470 -0.006 0.000 0.221 167 S C 1.681 176.259 174.600 -0.037 0.000 0.975 167 S CA 0.419 58.568 58.200 -0.085 0.000 0.918 167 S CB 0.319 63.505 63.200 -0.024 0.000 0.772 167 S HN 0.215 nan 8.310 nan 0.000 0.531 168 A N 0.723 123.573 122.820 0.050 0.000 2.251 168 A HA 0.544 4.860 4.320 -0.006 0.000 0.209 168 A C 0.481 178.204 177.584 0.231 0.000 1.187 168 A CA -0.259 51.856 52.037 0.130 0.000 0.823 168 A CB -0.466 18.623 19.000 0.149 0.000 0.846 168 A HN 0.782 nan 8.150 nan 0.000 0.486 169 F N -3.305 116.664 119.950 0.032 0.000 2.726 169 F HA 0.662 5.185 4.527 -0.006 0.000 0.324 169 F C -1.592 174.261 175.800 0.088 0.000 1.140 169 F CA -1.685 56.347 58.000 0.052 0.000 0.964 169 F CB 0.620 39.652 39.000 0.053 0.000 1.399 169 F HN -0.243 nan 8.300 nan 0.000 0.491 170 D N 1.654 122.115 120.400 0.102 0.000 2.422 170 D HA 0.095 4.731 4.640 -0.006 0.000 0.227 170 D C -1.631 174.683 176.300 0.022 0.000 1.190 170 D CA 0.489 54.491 54.000 0.002 0.000 0.905 170 D CB 0.422 41.266 40.800 0.074 0.000 1.034 170 D HN 0.563 nan 8.370 nan 0.000 0.507 171 W N 2.592 123.612 121.300 -0.467 0.000 2.376 171 W HA 0.321 4.978 4.660 -0.006 0.000 0.312 171 W C -0.852 175.539 176.519 -0.213 0.000 1.060 171 W CA -0.935 56.194 57.345 -0.360 0.000 1.221 171 W CB 1.059 30.122 29.460 -0.661 0.000 1.281 171 W HN 0.061 nan 8.180 nan 0.000 0.456 172 D N 8.233 128.375 120.400 -0.431 0.000 2.408 172 D HA 0.330 4.966 4.640 -0.006 0.000 0.261 172 D C -2.377 173.516 176.300 -0.679 0.000 1.190 172 D CA -1.744 51.937 54.000 -0.532 0.000 0.910 172 D CB 1.283 41.919 40.800 -0.273 0.000 1.097 172 D HN 0.090 nan 8.370 nan 0.000 0.522 173 P HA 0.203 nan 4.420 nan 0.000 0.277 173 P C 0.203 177.263 177.300 -0.400 0.000 1.240 173 P CA -0.344 62.312 63.100 -0.741 0.000 0.798 173 P CB 1.616 32.752 31.700 -0.940 0.000 0.979 174 S N -0.695 114.941 115.700 -0.107 0.000 2.593 174 S HA 0.142 4.608 4.470 -0.006 0.000 0.235 174 S C 0.541 175.267 174.600 0.209 0.000 1.059 174 S CA -0.075 58.123 58.200 -0.004 0.000 0.953 174 S CB -0.307 62.883 63.200 -0.015 0.000 0.897 174 S HN 0.585 nan 8.310 nan 0.000 0.507 175 S N 0.862 116.735 115.700 0.288 0.000 2.513 175 S HA 0.904 5.370 4.470 -0.006 0.000 0.299 175 S C -0.614 174.199 174.600 0.356 0.000 1.087 175 S CA -0.470 57.926 58.200 0.327 0.000 1.012 175 S CB 1.733 65.085 63.200 0.252 0.000 1.044 175 S HN 0.951 nan 8.310 nan 0.000 0.485 176 A N 2.132 125.102 122.820 0.251 0.000 2.449 176 A HA 0.815 5.131 4.320 -0.006 0.000 0.302 176 A C -1.625 176.123 177.584 0.273 0.000 1.048 176 A CA -0.597 51.525 52.037 0.141 0.000 0.708 176 A CB 1.333 20.137 19.000 -0.328 0.000 1.274 176 A HN 0.990 nan 8.150 nan 0.000 0.410 177 F N 2.849 122.806 119.950 0.010 0.000 2.539 177 F HA 0.572 5.095 4.527 -0.006 0.000 0.328 177 F C -1.102 174.661 175.800 -0.062 0.000 1.148 177 F CA -1.399 56.599 58.000 -0.002 0.000 0.940 177 F CB 1.745 40.705 39.000 -0.067 0.000 1.194 177 F HN 0.325 nan 8.300 nan 0.000 0.438 178 V N 7.170 127.108 119.914 0.039 0.000 2.407 178 V HA 0.341 4.457 4.120 -0.006 0.000 0.278 178 V C 0.013 175.923 176.094 -0.307 0.000 1.037 178 V CA -0.674 61.554 62.300 -0.120 0.000 0.900 178 V CB 1.479 33.273 31.823 -0.048 0.000 0.983 178 V HN 0.541 nan 8.190 nan 0.000 0.459 179 L N 5.278 126.283 121.223 -0.363 0.000 2.255 179 L HA 0.811 5.147 4.340 -0.006 0.000 0.289 179 L C 0.673 177.462 176.870 -0.134 0.000 1.046 179 L CA -0.098 54.497 54.840 -0.407 0.000 0.816 179 L CB 0.744 42.491 42.059 -0.521 0.000 1.197 179 L HN 0.915 nan 8.230 nan 0.000 0.427 180 G N 2.768 111.526 108.800 -0.070 0.000 2.885 180 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.685 180 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.685 180 G C -0.447 174.480 174.900 0.046 0.000 1.216 180 G CA -0.607 44.504 45.100 0.017 0.000 0.790 180 G HN 0.785 nan 8.290 nan 0.000 0.631 181 N N 0.791 119.528 118.700 0.062 0.000 2.401 181 N HA 0.359 5.096 4.740 -0.006 0.000 0.264 181 N C 0.886 176.427 175.510 0.052 0.000 1.238 181 N CA 0.403 53.495 53.050 0.069 0.000 0.889 181 N CB 0.789 39.328 38.487 0.088 0.000 1.196 181 N HN 1.021 nan 8.380 nan 0.000 0.511 182 G N 0.461 109.292 108.800 0.051 0.000 2.563 182 G HA2 0.252 4.209 3.960 -0.006 0.000 0.283 182 G HA3 0.252 4.209 3.960 -0.006 0.000 0.283 182 G C 0.947 175.883 174.900 0.059 0.000 1.309 182 G CA 0.059 45.189 45.100 0.050 0.000 1.022 182 G HN 0.229 nan 8.290 nan 0.000 0.501 183 S N -0.773 114.964 115.700 0.062 0.000 2.382 183 S HA -0.160 4.307 4.470 -0.006 0.000 0.228 183 S C 2.280 176.927 174.600 0.078 0.000 1.027 183 S CA 1.332 59.571 58.200 0.065 0.000 0.991 183 S CB -0.372 62.870 63.200 0.070 0.000 0.823 183 S HN 0.372 nan 8.310 nan 0.000 0.469 184 L N 2.685 123.960 121.223 0.087 0.000 2.027 184 L HA 0.203 4.540 4.340 -0.006 0.000 0.206 184 L C 2.517 179.427 176.870 0.067 0.000 1.074 184 L CA 1.971 56.869 54.840 0.096 0.000 0.745 184 L CB -1.421 40.719 42.059 0.135 0.000 0.898 184 L HN 0.377 nan 8.230 nan 0.000 0.433 185 G N -0.508 108.339 108.800 0.077 0.000 2.421 185 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.216 185 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.216 185 G C 1.600 176.501 174.900 0.002 0.000 1.171 185 G CA 1.124 46.246 45.100 0.036 0.000 0.775 185 G HN 0.423 nan 8.290 nan 0.000 0.543 186 L N -0.232 121.028 121.223 0.063 0.000 2.056 186 L HA 0.039 4.376 4.340 -0.006 0.000 0.207 186 L C 2.900 179.869 176.870 0.165 0.000 1.078 186 L CA 0.410 55.327 54.840 0.128 0.000 0.749 186 L CB -0.416 41.747 42.059 0.174 0.000 0.901 186 L HN 0.166 nan 8.230 nan 0.000 0.433 187 L N -0.559 120.761 121.223 0.160 0.000 2.042 187 L HA -0.241 4.096 4.340 -0.006 0.000 0.210 187 L C 2.629 179.443 176.870 -0.093 0.000 1.076 187 L CA 1.682 56.593 54.840 0.118 0.000 0.749 187 L CB -0.531 41.573 42.059 0.075 0.000 0.893 187 L HN 0.305 nan 8.230 nan 0.000 0.432 188 T N -0.193 114.263 114.554 -0.163 0.000 2.821 188 T HA -0.188 4.159 4.350 -0.006 0.000 0.267 188 T C 1.745 176.280 174.700 -0.274 0.000 1.046 188 T CA 1.081 62.984 62.100 -0.328 0.000 1.139 188 T CB -0.194 68.238 68.868 -0.728 0.000 0.871 188 T HN 0.117 nan 8.240 nan 0.000 0.454 189 L N 1.558 122.657 121.223 -0.207 0.000 2.012 189 L HA 0.007 4.344 4.340 -0.006 0.000 0.210 189 L C 2.629 179.357 176.870 -0.236 0.000 1.073 189 L CA 1.943 56.682 54.840 -0.168 0.000 0.748 189 L CB -1.019 40.988 42.059 -0.086 0.000 0.891 189 L HN 0.230 nan 8.230 nan 0.000 0.431 190 A N -0.901 121.678 122.820 -0.401 0.000 1.902 190 A HA -0.249 4.068 4.320 -0.006 0.000 0.217 190 A C 2.275 179.642 177.584 -0.363 0.000 1.181 190 A CA 2.167 53.845 52.037 -0.599 0.000 0.623 190 A CB -0.578 17.635 19.000 -1.313 0.000 0.818 190 A HN 0.545 nan 8.150 nan 0.000 0.443 191 M N -0.717 118.721 119.600 -0.270 0.000 2.159 191 M HA -0.085 4.392 4.480 -0.006 0.000 0.263 191 M C 2.001 178.252 176.300 -0.082 0.000 1.063 191 M CA 1.262 56.468 55.300 -0.157 0.000 1.110 191 M CB -0.442 32.082 32.600 -0.127 0.000 1.374 191 M HN 0.358 nan 8.290 nan 0.000 0.411 192 L N -0.227 120.942 121.223 -0.090 0.000 2.141 192 L HA -0.177 4.159 4.340 -0.006 0.000 0.209 192 L C 2.512 179.419 176.870 0.062 0.000 1.094 192 L CA 1.034 55.870 54.840 -0.008 0.000 0.763 192 L CB -0.582 41.400 42.059 -0.129 0.000 0.908 192 L HN 0.300 nan 8.230 nan 0.000 0.437 193 K N 0.386 120.768 120.400 -0.030 0.000 2.147 193 K HA -0.153 4.164 4.320 -0.006 0.000 0.205 193 K C 1.634 178.234 176.600 -0.000 0.000 1.049 193 K CA 1.659 57.937 56.287 -0.016 0.000 0.936 193 K CB 0.142 32.592 32.500 -0.082 0.000 0.722 193 K HN 0.353 nan 8.250 nan 0.000 0.446 194 V N -1.822 118.078 119.914 -0.024 0.000 3.621 194 V HA 0.119 4.236 4.120 -0.006 0.000 0.285 194 V C 0.337 176.441 176.094 0.016 0.000 1.346 194 V CA -0.424 61.864 62.300 -0.019 0.000 1.104 194 V CB -0.152 31.637 31.823 -0.057 0.000 0.913 194 V HN 0.098 nan 8.190 nan 0.000 0.432 195 D N 1.680 122.123 120.400 0.072 0.000 2.443 195 D HA -0.038 4.599 4.640 -0.006 0.000 0.239 195 D C 0.472 176.785 176.300 0.022 0.000 1.136 195 D CA 0.361 54.426 54.000 0.108 0.000 0.879 195 D CB 1.419 42.388 40.800 0.282 0.000 1.195 195 D HN 0.262 nan 8.370 nan 0.000 0.443 196 D N 2.744 123.141 120.400 -0.005 0.000 2.218 196 D HA -0.135 4.501 4.640 -0.006 0.000 0.204 196 D C 1.527 177.719 176.300 -0.180 0.000 0.976 196 D CA 0.720 54.677 54.000 -0.071 0.000 0.853 196 D CB 0.284 41.056 40.800 -0.047 0.000 0.939 196 D HN 0.395 nan 8.370 nan 0.000 0.481 197 K N 0.202 120.433 120.400 -0.282 0.000 2.360 197 K HA -0.036 4.280 4.320 -0.006 0.000 0.201 197 K C 1.046 177.276 176.600 -0.616 0.000 1.046 197 K CA 0.675 56.627 56.287 -0.558 0.000 0.945 197 K CB -0.220 31.750 32.500 -0.883 0.000 0.750 197 K HN 0.205 nan 8.250 nan 0.000 0.464 198 G N 1.923 110.463 108.800 -0.434 0.000 2.417 198 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.291 198 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.291 198 G C -0.637 174.065 174.900 -0.330 0.000 1.094 198 G CA -0.241 44.682 45.100 -0.294 0.000 1.146 198 G HN 0.237 nan 8.290 nan 0.000 0.519 199 Y N -0.296 119.960 120.300 -0.073 0.000 2.377 199 Y HA 0.367 4.914 4.550 -0.006 0.000 0.330 199 Y C 1.631 177.511 175.900 -0.034 0.000 1.108 199 Y CA 0.180 58.255 58.100 -0.042 0.000 1.308 199 Y CB 0.904 39.370 38.460 0.011 0.000 1.216 199 Y HN 0.461 nan 8.280 nan 0.000 0.518 200 E N 1.469 121.735 120.200 0.110 0.000 2.166 200 E HA 0.028 4.375 4.350 -0.006 0.000 0.192 200 E C -0.444 176.183 176.600 0.045 0.000 0.967 200 E CA 0.346 56.776 56.400 0.051 0.000 0.840 200 E CB 0.259 29.972 29.700 0.021 0.000 0.795 200 E HN 0.657 nan 8.360 nan 0.000 0.470 201 N N 0.683 119.433 118.700 0.083 0.000 2.399 201 N HA 0.357 5.094 4.740 -0.006 0.000 0.280 201 N C -1.372 174.126 175.510 -0.020 0.000 1.008 201 N CA -0.267 52.779 53.050 -0.005 0.000 0.894 201 N CB 1.869 40.417 38.487 0.101 0.000 1.273 201 N HN -0.108 nan 8.380 nan 0.000 0.486 202 L N 2.407 123.494 121.223 -0.227 0.000 2.334 202 L HA 0.610 4.947 4.340 -0.006 0.000 0.273 202 L C -1.151 175.470 176.870 -0.415 0.000 1.013 202 L CA -0.884 53.865 54.840 -0.150 0.000 0.816 202 L CB 0.934 42.946 42.059 -0.079 0.000 1.278 202 L HN 0.469 nan 8.230 nan 0.000 0.431 203 Y N 0.643 120.944 120.300 0.003 0.000 2.534 203 Y HA 0.546 5.093 4.550 -0.005 0.000 0.345 203 Y C -0.488 175.539 175.900 0.212 0.000 1.031 203 Y CA -0.753 57.341 58.100 -0.010 0.000 1.022 203 Y CB 2.196 40.477 38.460 -0.298 0.000 1.292 203 Y HN 0.506 nan 8.280 nan 0.000 0.459 204 C N 4.046 123.550 119.300 0.339 0.000 2.551 204 C HA 0.705 5.161 4.460 -0.006 0.000 0.332 204 C C -1.311 173.850 174.990 0.284 0.000 1.139 204 C CA -0.801 58.387 59.018 0.284 0.000 1.328 204 C CB -0.003 27.847 27.740 0.183 0.000 1.903 204 C HN 0.848 nan 8.230 nan 0.000 0.459 205 L N 6.048 127.375 121.223 0.173 0.000 2.292 205 L HA 0.877 5.214 4.340 -0.006 0.000 0.284 205 L C 0.446 177.379 176.870 0.104 0.000 1.065 205 L CA 1.094 55.984 54.840 0.084 0.000 0.806 205 L CB 1.205 43.193 42.059 -0.119 0.000 1.175 205 L HN 0.945 nan 8.230 nan 0.000 0.431 206 G N 3.617 112.520 108.800 0.171 0.000 2.749 206 G HA2 0.568 4.524 3.960 -0.006 0.000 0.300 206 G HA3 0.568 4.524 3.960 -0.006 0.000 0.300 206 G C -1.228 173.800 174.900 0.213 0.000 1.352 206 G CA -0.690 44.564 45.100 0.256 0.000 0.789 206 G HN 0.668 nan 8.290 nan 0.000 0.509 207 R N -0.062 120.561 120.500 0.206 0.000 2.583 207 R HA 0.414 4.751 4.340 -0.006 0.000 0.329 207 R C -0.502 175.884 176.300 0.143 0.000 1.166 207 R CA -0.767 55.421 56.100 0.146 0.000 1.264 207 R CB 0.596 30.922 30.300 0.043 0.000 1.324 207 R HN 0.191 nan 8.270 nan 0.000 0.684 208 R N 0.775 121.403 120.500 0.212 0.000 2.668 208 R HA 0.355 4.692 4.340 -0.006 0.000 0.279 208 R C -0.686 175.676 176.300 0.103 0.000 0.976 208 R CA -0.806 55.347 56.100 0.089 0.000 0.978 208 R CB 1.163 31.454 30.300 -0.015 0.000 1.133 208 R HN 0.228 nan 8.270 nan 0.000 0.484 209 D N 2.012 122.441 120.400 0.050 0.000 2.255 209 D HA 0.196 4.832 4.640 -0.006 0.000 0.249 209 D C 0.314 176.614 176.300 0.000 0.000 1.078 209 D CA -0.334 53.692 54.000 0.044 0.000 0.896 209 D CB 1.280 42.099 40.800 0.032 0.000 1.194 209 D HN 0.056 nan 8.370 nan 0.000 0.429 210 R N 1.818 122.320 120.500 0.003 0.000 2.679 210 R HA 0.212 4.549 4.340 -0.006 0.000 0.268 210 R C -1.728 174.567 176.300 -0.010 0.000 1.044 210 R CA -0.835 55.253 56.100 -0.020 0.000 1.105 210 R CB -0.047 30.250 30.300 -0.005 0.000 0.989 210 R HN 0.286 nan 8.270 nan 0.000 0.447 211 P HA 0.169 nan 4.420 nan 0.000 0.284 211 P C -1.260 176.013 177.300 -0.044 0.000 1.253 211 P CA -0.167 62.914 63.100 -0.032 0.000 0.800 211 P CB 1.099 32.785 31.700 -0.024 0.000 0.961 212 D N 2.802 123.162 120.400 -0.066 0.000 2.977 212 D HA 0.121 4.758 4.640 -0.006 0.000 0.220 212 D C -2.216 174.039 176.300 -0.076 0.000 1.267 212 D CA -1.636 52.320 54.000 -0.074 0.000 0.884 212 D CB 2.779 43.516 40.800 -0.105 0.000 1.667 212 D HN 0.045 nan 8.370 nan 0.000 0.536 213 P HA -0.079 nan 4.420 nan 0.000 0.223 213 P C 1.332 178.615 177.300 -0.028 0.000 1.151 213 P CA 0.964 64.045 63.100 -0.031 0.000 0.787 213 P CB 0.091 31.779 31.700 -0.020 0.000 0.788 214 T N -2.375 112.150 114.554 -0.048 0.000 2.857 214 T HA -0.045 4.302 4.350 -0.006 0.000 0.266 214 T C 2.011 176.664 174.700 -0.077 0.000 1.048 214 T CA 0.637 62.714 62.100 -0.037 0.000 1.139 214 T CB -1.178 67.671 68.868 -0.031 0.000 0.874 214 T HN -0.002 nan 8.240 nan 0.000 0.455 215 I N 1.853 122.307 120.570 -0.193 0.000 2.226 215 I HA -0.146 4.021 4.170 -0.006 0.000 0.245 215 I C 2.381 178.431 176.117 -0.111 0.000 1.100 215 I CA 1.566 62.689 61.300 -0.295 0.000 1.374 215 I CB -0.460 37.255 38.000 -0.475 0.000 1.057 215 I HN 0.193 nan 8.210 nan 0.000 0.413 216 D N 1.104 121.465 120.400 -0.065 0.000 2.123 216 D HA -0.162 4.475 4.640 -0.006 0.000 0.196 216 D C 2.230 178.563 176.300 0.055 0.000 0.992 216 D CA 1.410 55.400 54.000 -0.016 0.000 0.833 216 D CB -0.243 40.549 40.800 -0.014 0.000 0.954 216 D HN 0.347 nan 8.370 nan 0.000 0.455 217 I N 0.542 121.179 120.570 0.112 0.000 2.179 217 I HA -0.226 3.941 4.170 -0.006 0.000 0.242 217 I C 2.373 178.643 176.117 0.255 0.000 1.088 217 I CA 0.692 62.153 61.300 0.268 0.000 1.357 217 I CB -0.124 38.022 38.000 0.243 0.000 1.051 217 I HN -0.050 nan 8.210 nan 0.000 0.409 218 I N 0.552 121.207 120.570 0.141 0.000 2.163 218 I HA -0.300 3.866 4.170 -0.006 0.000 0.243 218 I C 2.409 178.582 176.117 0.093 0.000 1.085 218 I CA 1.641 63.012 61.300 0.117 0.000 1.347 218 I CB -0.378 37.686 38.000 0.107 0.000 1.044 218 I HN 0.244 nan 8.210 nan 0.000 0.408 219 E N 0.124 120.361 120.200 0.062 0.000 2.152 219 E HA -0.236 4.111 4.350 -0.006 0.000 0.192 219 E C 1.948 178.555 176.600 0.011 0.000 0.983 219 E CA 0.776 57.192 56.400 0.027 0.000 0.818 219 E CB -0.008 29.697 29.700 0.008 0.000 0.758 219 E HN 0.330 nan 8.360 nan 0.000 0.467 220 E N 0.933 121.146 120.200 0.022 0.000 2.204 220 E HA -0.086 4.261 4.350 -0.006 0.000 0.194 220 E C 1.540 178.191 176.600 0.085 0.000 0.989 220 E CA 0.553 56.901 56.400 -0.085 0.000 0.824 220 E CB 0.027 29.544 29.700 -0.305 0.000 0.756 220 E HN 0.179 nan 8.360 nan 0.000 0.477 221 L N 0.472 121.849 121.223 0.257 0.000 2.599 221 L HA 0.004 4.341 4.340 -0.006 0.000 0.230 221 L C -0.058 176.859 176.870 0.077 0.000 1.141 221 L CA 0.294 55.272 54.840 0.230 0.000 0.877 221 L CB -0.054 42.089 42.059 0.141 0.000 1.009 221 L HN 0.086 nan 8.230 nan 0.000 0.447 222 D N -0.778 119.642 120.400 0.032 0.000 2.981 222 D HA -0.150 4.487 4.640 -0.006 0.000 0.223 222 D C 0.348 176.613 176.300 -0.059 0.000 1.151 222 D CA 0.977 54.967 54.000 -0.018 0.000 0.827 222 D CB -0.955 39.834 40.800 -0.018 0.000 1.101 222 D HN 0.393 nan 8.370 nan 0.000 0.426 223 A N -0.377 122.412 122.820 -0.051 0.000 2.281 223 A HA 0.696 5.012 4.320 -0.006 0.000 0.329 223 A C 0.489 178.002 177.584 -0.119 0.000 1.122 223 A CA -0.193 51.774 52.037 -0.116 0.000 0.850 223 A CB 1.152 20.118 19.000 -0.056 0.000 1.207 223 A HN -0.011 nan 8.150 nan 0.000 0.495 224 T N 1.325 115.734 114.554 -0.241 0.000 2.767 224 T HA 0.375 4.721 4.350 -0.006 0.000 0.288 224 T C -0.776 173.920 174.700 -0.007 0.000 0.963 224 T CA 0.239 62.241 62.100 -0.163 0.000 1.019 224 T CB 0.219 68.880 68.868 -0.345 0.000 0.923 224 T HN 0.430 nan 8.240 nan 0.000 0.468 225 Y N 4.436 124.713 120.300 -0.038 0.000 2.359 225 Y HA 0.463 5.010 4.550 -0.006 0.000 0.334 225 Y C -0.739 175.171 175.900 0.017 0.000 1.058 225 Y CA -0.887 57.222 58.100 0.014 0.000 1.244 225 Y CB 0.424 38.903 38.460 0.032 0.000 1.187 225 Y HN 0.346 nan 8.280 nan 0.000 0.510 226 V N 6.980 126.607 119.914 -0.479 0.000 2.384 226 V HA 0.177 4.294 4.120 -0.006 0.000 0.287 226 V C -0.540 175.150 176.094 -0.673 0.000 1.020 226 V CA -1.007 61.027 62.300 -0.443 0.000 0.850 226 V CB 1.400 33.121 31.823 -0.170 0.000 0.987 226 V HN 0.713 nan 8.190 nan 0.000 0.436 227 D N 3.282 123.327 120.400 -0.592 0.000 2.316 227 D HA 0.141 4.778 4.640 -0.006 0.000 0.245 227 D C 1.359 177.605 176.300 -0.090 0.000 1.171 227 D CA 0.189 53.978 54.000 -0.351 0.000 0.856 227 D CB 1.880 42.584 40.800 -0.160 0.000 1.090 227 D HN 0.602 nan 8.370 nan 0.000 0.476 228 S N 4.041 119.726 115.700 -0.025 0.000 2.447 228 S HA -0.139 4.327 4.470 -0.006 0.000 0.233 228 S C 1.617 176.246 174.600 0.048 0.000 1.006 228 S CA 0.503 58.728 58.200 0.043 0.000 0.957 228 S CB -0.026 63.222 63.200 0.080 0.000 0.773 228 S HN 0.507 nan 8.310 nan 0.000 0.507 229 R N 0.848 121.367 120.500 0.032 0.000 2.148 229 R HA 0.064 4.400 4.340 -0.006 0.000 0.227 229 R C 2.599 178.920 176.300 0.036 0.000 1.103 229 R CA 1.554 57.674 56.100 0.033 0.000 0.983 229 R CB -0.203 30.117 30.300 0.032 0.000 0.874 229 R HN 0.597 nan 8.270 nan 0.000 0.451 230 Q N -0.810 119.009 119.800 0.032 0.000 2.287 230 Q HA 0.071 4.407 4.340 -0.006 0.000 0.201 230 Q C -0.001 176.021 176.000 0.037 0.000 0.946 230 Q CA 0.817 56.639 55.803 0.031 0.000 0.868 230 Q CB 0.947 29.702 28.738 0.028 0.000 0.967 230 Q HN 0.063 nan 8.270 nan 0.000 0.516 231 T N 3.354 117.938 114.554 0.050 0.000 2.991 231 T HA 0.304 4.650 4.350 -0.006 0.000 0.347 231 T C -2.636 172.120 174.700 0.093 0.000 1.122 231 T CA -1.297 60.847 62.100 0.073 0.000 1.062 231 T CB 1.547 70.488 68.868 0.122 0.000 1.043 231 T HN 0.021 nan 8.240 nan 0.000 0.491 232 P HA 0.154 nan 4.420 nan 0.000 0.272 232 P C 1.227 178.609 177.300 0.137 0.000 1.230 232 P CA -0.373 62.801 63.100 0.124 0.000 0.788 232 P CB 0.977 32.747 31.700 0.118 0.000 0.949 233 V N 1.887 121.894 119.914 0.155 0.000 2.282 233 V HA -0.283 3.833 4.120 -0.006 0.000 0.249 233 V C 2.568 178.754 176.094 0.152 0.000 1.057 233 V CA 2.659 65.062 62.300 0.171 0.000 1.032 233 V CB -1.495 30.385 31.823 0.095 0.000 0.645 233 V HN 0.726 nan 8.190 nan 0.000 0.447 234 E N -0.121 120.158 120.200 0.132 0.000 2.209 234 E HA -0.264 4.083 4.350 -0.006 0.000 0.196 234 E C 1.219 177.868 176.600 0.082 0.000 0.993 234 E CA 1.657 58.124 56.400 0.111 0.000 0.819 234 E CB -0.324 29.446 29.700 0.116 0.000 0.745 234 E HN 0.563 nan 8.360 nan 0.000 0.477 235 D N 0.573 121.018 120.400 0.076 0.000 2.350 235 D HA 0.030 4.667 4.640 -0.006 0.000 0.213 235 D C 1.910 178.225 176.300 0.024 0.000 1.031 235 D CA 0.111 54.138 54.000 0.044 0.000 0.861 235 D CB 0.480 41.303 40.800 0.039 0.000 0.926 235 D HN 0.064 nan 8.370 nan 0.000 0.520 236 V N 1.943 121.883 119.914 0.045 0.000 2.324 236 V HA -0.202 3.914 4.120 -0.006 0.000 0.250 236 V C -0.663 175.410 176.094 -0.036 0.000 1.060 236 V CA 1.796 64.108 62.300 0.019 0.000 1.042 236 V CB -1.327 30.444 31.823 -0.086 0.000 0.650 236 V HN 0.174 nan 8.190 nan 0.000 0.450 237 P HA -0.091 nan 4.420 nan 0.000 0.220 237 P C 1.051 178.320 177.300 -0.053 0.000 1.148 237 P CA 1.291 64.359 63.100 -0.053 0.000 0.803 237 P CB -0.034 31.649 31.700 -0.027 0.000 0.782 238 D N -1.075 119.294 120.400 -0.051 0.000 2.137 238 D HA -0.063 4.573 4.640 -0.006 0.000 0.202 238 D C 1.996 178.221 176.300 -0.124 0.000 0.970 238 D CA 1.038 54.998 54.000 -0.066 0.000 0.837 238 D CB -0.508 40.263 40.800 -0.047 0.000 0.981 238 D HN 0.015 nan 8.370 nan 0.000 0.475 239 V N -0.120 119.677 119.914 -0.196 0.000 2.407 239 V HA -0.138 3.979 4.120 -0.006 0.000 0.245 239 V C 1.507 177.259 176.094 -0.569 0.000 1.041 239 V CA 1.364 63.410 62.300 -0.424 0.000 1.040 239 V CB -0.318 31.154 31.823 -0.584 0.000 0.671 239 V HN 0.134 nan 8.190 nan 0.000 0.455 240 Y N 0.438 120.663 120.300 -0.125 0.000 2.917 240 Y HA 0.420 4.966 4.550 -0.006 0.000 0.177 240 Y C 0.893 176.703 175.900 -0.148 0.000 0.935 240 Y CA -0.232 57.783 58.100 -0.142 0.000 1.653 240 Y CB 0.217 38.493 38.460 -0.306 0.000 1.223 240 Y HN 0.237 nan 8.280 nan 0.000 0.443 241 E N -0.362 119.793 120.200 -0.075 0.000 2.429 241 E HA 0.294 4.641 4.350 -0.006 0.000 0.280 241 E C -1.760 174.756 176.600 -0.141 0.000 1.068 241 E CA -1.072 55.278 56.400 -0.083 0.000 0.837 241 E CB 1.138 30.824 29.700 -0.023 0.000 1.357 241 E HN 0.200 nan 8.360 nan 0.000 0.455 242 Q N 0.730 120.488 119.800 -0.068 0.000 2.352 242 Q HA 0.262 4.599 4.340 -0.006 0.000 0.260 242 Q C -0.403 175.585 176.000 -0.019 0.000 0.976 242 Q CA -0.005 55.772 55.803 -0.043 0.000 0.881 242 Q CB 0.740 29.469 28.738 -0.015 0.000 1.235 242 Q HN 0.354 nan 8.270 nan 0.000 0.419 243 M N 2.292 121.904 119.600 0.019 0.000 2.205 243 M HA 0.167 4.643 4.480 -0.006 0.000 0.344 243 M C 0.074 176.504 176.300 0.217 0.000 1.085 243 M CA -0.326 55.030 55.300 0.093 0.000 1.001 243 M CB 1.321 33.985 32.600 0.106 0.000 1.626 243 M HN 0.594 nan 8.290 nan 0.000 0.442 244 D N 1.701 122.283 120.400 0.302 0.000 2.178 244 D HA -0.029 4.608 4.640 -0.006 0.000 0.202 244 D C -0.249 176.472 176.300 0.702 0.000 0.974 244 D CA 1.491 55.776 54.000 0.473 0.000 0.841 244 D CB 0.347 41.384 40.800 0.396 0.000 0.953 244 D HN 0.410 nan 8.370 nan 0.000 0.478 245 F N 0.712 120.916 119.950 0.423 0.000 2.547 245 F HA 0.454 4.978 4.527 -0.005 0.000 0.316 245 F C -1.308 174.652 175.800 0.266 0.000 1.121 245 F CA -1.135 57.113 58.000 0.415 0.000 0.911 245 F CB 1.196 40.492 39.000 0.492 0.000 1.179 245 F HN -0.335 nan 8.300 nan 0.000 0.443 246 I N 6.410 126.718 120.570 -0.438 0.000 2.509 246 I HA 0.298 4.464 4.170 -0.006 0.000 0.293 246 I C -1.676 173.993 176.117 -0.747 0.000 1.020 246 I CA -1.050 59.985 61.300 -0.442 0.000 1.088 246 I CB 2.197 40.097 38.000 -0.166 0.000 1.267 246 I HN 0.619 nan 8.210 nan 0.000 0.430 247 Y N 6.060 125.949 120.300 -0.684 0.000 2.326 247 Y HA 0.312 4.859 4.550 -0.006 0.000 0.331 247 Y C -0.268 175.450 175.900 -0.303 0.000 0.962 247 Y CA -0.568 57.252 58.100 -0.468 0.000 1.167 247 Y CB 1.116 39.383 38.460 -0.322 0.000 1.148 247 Y HN 0.476 nan 8.280 nan 0.000 0.463 248 E N 5.260 125.266 120.200 -0.323 0.000 2.146 248 E HA 0.509 4.855 4.350 -0.006 0.000 0.282 248 E C -1.180 175.308 176.600 -0.187 0.000 0.989 248 E CA -0.177 56.095 56.400 -0.214 0.000 0.799 248 E CB 1.439 31.035 29.700 -0.174 0.000 1.088 248 E HN 0.824 nan 8.360 nan 0.000 0.397 249 A N 3.552 126.355 122.820 -0.029 0.000 2.663 249 A HA 0.149 4.465 4.320 -0.006 0.000 0.273 249 A C 0.715 178.324 177.584 0.042 0.000 0.932 249 A CA 0.136 52.194 52.037 0.034 0.000 1.055 249 A CB -0.144 18.975 19.000 0.198 0.000 1.206 249 A HN 0.612 nan 8.150 nan 0.000 0.485 250 T N -5.011 109.574 114.554 0.052 0.000 3.000 250 T HA 0.394 4.740 4.350 -0.006 0.000 0.248 250 T C 1.586 176.312 174.700 0.042 0.000 1.034 250 T CA 1.087 63.236 62.100 0.082 0.000 1.060 250 T CB 0.079 69.087 68.868 0.232 0.000 0.983 250 T HN 1.770 nan 8.240 nan 0.000 0.482 251 G N 1.421 110.233 108.800 0.020 0.000 2.155 251 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.257 251 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.257 251 G C -0.198 174.694 174.900 -0.012 0.000 0.983 251 G CA 0.196 45.287 45.100 -0.016 0.000 0.676 251 G HN 0.642 nan 8.290 nan 0.000 0.528 252 F N 1.568 121.369 119.950 -0.249 0.000 2.371 252 F HA 0.602 5.124 4.527 -0.007 0.000 0.363 252 F C -0.940 174.586 175.800 -0.456 0.000 1.122 252 F CA -3.014 54.696 58.000 -0.483 0.000 1.129 252 F CB 1.751 40.318 39.000 -0.722 0.000 1.173 252 F HN -0.128 nan 8.300 nan 0.000 0.489 253 P HA -0.194 nan 4.420 nan 0.000 0.219 253 P C 1.447 178.460 177.300 -0.479 0.000 1.146 253 P CA 1.501 64.342 63.100 -0.432 0.000 0.808 253 P CB 0.177 31.760 31.700 -0.195 0.000 0.779 254 K N -0.942 118.776 120.400 -1.136 0.000 2.103 254 K HA -0.204 4.112 4.320 -0.006 0.000 0.207 254 K C 1.949 178.360 176.600 -0.315 0.000 1.048 254 K CA 1.410 57.186 56.287 -0.852 0.000 0.930 254 K CB -0.388 31.271 32.500 -1.401 0.000 0.716 254 K HN 0.330 nan 8.250 nan 0.000 0.444 255 H N -1.216 117.646 119.070 -0.348 0.000 2.423 255 H HA -0.047 4.506 4.556 -0.005 0.000 0.297 255 H C 1.968 177.250 175.328 -0.077 0.000 1.075 255 H CA 0.480 56.454 56.048 -0.123 0.000 1.342 255 H CB 0.128 29.848 29.762 -0.070 0.000 1.395 255 H HN 0.307 nan 8.280 nan 0.000 0.530 256 A N 1.141 123.978 122.820 0.029 0.000 1.933 256 A HA -0.137 4.179 4.320 -0.006 0.000 0.218 256 A C 2.160 179.807 177.584 0.105 0.000 1.175 256 A CA 1.279 53.337 52.037 0.035 0.000 0.628 256 A CB -0.189 18.807 19.000 -0.006 0.000 0.814 256 A HN 0.247 nan 8.150 nan 0.000 0.444 257 I N -0.796 119.847 120.570 0.121 0.000 2.429 257 I HA -0.120 4.046 4.170 -0.006 0.000 0.247 257 I C 2.412 178.690 176.117 0.269 0.000 1.099 257 I CA 1.009 62.426 61.300 0.194 0.000 1.422 257 I CB -1.615 36.481 38.000 0.160 0.000 1.112 257 I HN 0.431 nan 8.210 nan 0.000 0.430 258 Q N 0.852 120.776 119.800 0.207 0.000 2.291 258 Q HA -0.130 4.207 4.340 -0.006 0.000 0.205 258 Q C 2.308 178.403 176.000 0.159 0.000 0.970 258 Q CA 1.663 57.581 55.803 0.192 0.000 0.876 258 Q CB -0.031 28.808 28.738 0.169 0.000 0.935 258 Q HN 0.590 nan 8.270 nan 0.000 0.455 259 S N -0.228 115.549 115.700 0.130 0.000 2.400 259 S HA -0.126 4.341 4.470 -0.006 0.000 0.232 259 S C 2.004 176.662 174.600 0.098 0.000 1.025 259 S CA 1.146 59.396 58.200 0.083 0.000 0.993 259 S CB -0.574 62.642 63.200 0.026 0.000 0.808 259 S HN 0.148 nan 8.310 nan 0.000 0.478 260 V N 1.921 121.909 119.914 0.122 0.000 2.392 260 V HA -0.162 3.954 4.120 -0.006 0.000 0.249 260 V C 2.924 179.062 176.094 0.073 0.000 1.059 260 V CA 1.881 64.220 62.300 0.065 0.000 1.051 260 V CB -0.793 31.020 31.823 -0.015 0.000 0.658 260 V HN 0.492 nan 8.190 nan 0.000 0.455 261 Q N -0.204 119.662 119.800 0.109 0.000 2.230 261 Q HA 0.007 4.344 4.340 -0.006 0.000 0.202 261 Q C 2.279 178.327 176.000 0.080 0.000 0.963 261 Q CA 1.632 57.494 55.803 0.099 0.000 0.866 261 Q CB -0.515 28.293 28.738 0.116 0.000 0.931 261 Q HN 0.663 nan 8.270 nan 0.000 0.452 262 A N 0.048 122.924 122.820 0.093 0.000 2.132 262 A HA 0.124 4.440 4.320 -0.006 0.000 0.213 262 A C 1.077 178.707 177.584 0.077 0.000 1.154 262 A CA -0.102 51.987 52.037 0.087 0.000 0.753 262 A CB -0.103 18.990 19.000 0.155 0.000 0.826 262 A HN 0.223 nan 8.150 nan 0.000 0.469 263 L N 0.758 122.031 121.223 0.083 0.000 2.456 263 L HA 0.324 4.660 4.340 -0.006 0.000 0.272 263 L C 0.943 177.851 176.870 0.064 0.000 1.189 263 L CA -0.558 54.339 54.840 0.096 0.000 0.846 263 L CB 0.883 43.000 42.059 0.097 0.000 1.111 263 L HN 0.342 nan 8.230 nan 0.000 0.475 264 A N 5.442 128.319 122.820 0.095 0.000 2.346 264 A HA 0.435 4.751 4.320 -0.006 0.000 0.252 264 A C -2.274 175.343 177.584 0.055 0.000 1.089 264 A CA -1.253 50.820 52.037 0.059 0.000 0.797 264 A CB -0.358 18.710 19.000 0.113 0.000 1.047 264 A HN 0.476 nan 8.150 nan 0.000 0.494 265 P HA 0.043 nan 4.420 nan 0.000 0.264 265 P C -0.176 177.201 177.300 0.128 0.000 1.183 265 P CA 0.729 63.826 63.100 -0.004 0.000 0.763 265 P CB 0.173 31.833 31.700 -0.066 0.000 0.807 266 N N -0.799 117.965 118.700 0.106 0.000 2.909 266 N HA -0.131 4.605 4.740 -0.006 0.000 0.242 266 N C 0.639 176.278 175.510 0.215 0.000 0.975 266 N CA 1.555 54.670 53.050 0.108 0.000 0.921 266 N CB -2.030 36.546 38.487 0.147 0.000 1.112 266 N HN 0.615 nan 8.380 nan 0.000 0.581 267 G N -0.097 108.847 108.800 0.239 0.000 2.562 267 G HA2 0.542 4.498 3.960 -0.006 0.000 0.275 267 G HA3 0.542 4.498 3.960 -0.006 0.000 0.275 267 G C -0.345 174.643 174.900 0.146 0.000 1.196 267 G CA 0.148 45.432 45.100 0.307 0.000 0.908 267 G HN 0.308 nan 8.290 nan 0.000 0.524 268 V N -0.300 119.745 119.914 0.218 0.000 2.709 268 V HA 0.833 4.949 4.120 -0.006 0.000 0.308 268 V C 0.238 176.466 176.094 0.223 0.000 1.062 268 V CA -0.096 62.305 62.300 0.168 0.000 0.901 268 V CB 1.896 33.780 31.823 0.102 0.000 1.003 268 V HN 1.140 nan 8.190 nan 0.000 0.425 269 G N 4.437 113.293 108.800 0.094 0.000 2.372 269 G HA2 0.733 4.690 3.960 -0.006 0.000 0.323 269 G HA3 0.733 4.690 3.960 -0.006 0.000 0.323 269 G C -0.468 174.424 174.900 -0.013 0.000 1.152 269 G CA -0.104 44.985 45.100 -0.019 0.000 0.906 269 G HN 1.415 nan 8.290 nan 0.000 0.460 270 A N 2.711 125.472 122.820 -0.099 0.000 2.276 270 A HA 0.737 5.054 4.320 -0.006 0.000 0.316 270 A C -0.183 177.241 177.584 -0.267 0.000 1.229 270 A CA -0.511 51.464 52.037 -0.102 0.000 0.851 270 A CB 0.621 19.626 19.000 0.007 0.000 1.165 270 A HN 0.668 nan 8.150 nan 0.000 0.513 271 L N 3.466 124.562 121.223 -0.212 0.000 2.296 271 L HA 0.370 4.707 4.340 -0.006 0.000 0.286 271 L C 0.085 176.799 176.870 -0.261 0.000 1.023 271 L CA -0.556 54.151 54.840 -0.221 0.000 0.812 271 L CB 1.422 43.409 42.059 -0.119 0.000 1.223 271 L HN 0.623 nan 8.230 nan 0.000 0.421 272 L N 1.946 122.983 121.223 -0.309 0.000 2.840 272 L HA 0.285 4.621 4.340 -0.006 0.000 0.249 272 L C 1.181 177.952 176.870 -0.165 0.000 1.119 272 L CA 0.384 55.066 54.840 -0.265 0.000 0.930 272 L CB 0.273 42.114 42.059 -0.363 0.000 1.295 272 L HN 0.663 nan 8.230 nan 0.000 0.534 273 G N 0.735 109.452 108.800 -0.139 0.000 2.491 273 G HA2 0.333 4.289 3.960 -0.006 0.000 0.242 273 G HA3 0.333 4.289 3.960 -0.006 0.000 0.242 273 G C -0.323 174.514 174.900 -0.105 0.000 1.266 273 G CA -0.079 44.964 45.100 -0.094 0.000 0.844 273 G HN -0.089 nan 8.290 nan 0.000 0.571 274 V N 5.419 125.262 119.914 -0.119 0.000 2.304 274 V HA 0.288 4.404 4.120 -0.006 0.000 0.269 274 V C -1.427 174.608 176.094 -0.099 0.000 1.036 274 V CA -1.028 61.179 62.300 -0.156 0.000 0.840 274 V CB 0.814 32.448 31.823 -0.315 0.000 1.036 274 V HN 0.734 nan 8.190 nan 0.000 0.466 275 P HA 0.521 nan 4.420 nan 0.000 0.283 275 P C -0.485 176.817 177.300 0.004 0.000 1.278 275 P CA -0.469 62.609 63.100 -0.035 0.000 0.834 275 P CB 1.482 33.158 31.700 -0.040 0.000 1.150 276 S N -0.813 114.904 115.700 0.028 0.000 2.687 276 S HA 0.301 4.767 4.470 -0.006 0.000 0.283 276 S C -0.037 174.640 174.600 0.128 0.000 1.170 276 S CA -0.866 57.381 58.200 0.079 0.000 1.008 276 S CB 0.492 63.750 63.200 0.097 0.000 1.026 276 S HN 0.371 nan 8.310 nan 0.000 0.541 277 D N 0.294 120.780 120.400 0.144 0.000 2.449 277 D HA 0.172 4.808 4.640 -0.006 0.000 0.236 277 D C -1.086 175.404 176.300 0.317 0.000 1.149 277 D CA 1.062 55.164 54.000 0.170 0.000 0.878 277 D CB 0.345 41.211 40.800 0.110 0.000 1.198 277 D HN 0.619 nan 8.370 nan 0.000 0.446 278 W N 0.622 121.936 121.300 0.023 0.000 4.179 278 W HA 0.407 5.071 4.660 0.006 0.000 0.279 278 W C -1.540 175.022 176.519 0.072 0.000 1.268 278 W CA -0.508 56.862 57.345 0.043 0.000 1.284 278 W CB 0.589 30.060 29.460 0.019 0.000 1.216 278 W HN 0.349 nan 8.180 nan 0.000 0.509 279 A N 5.184 127.925 122.820 -0.132 0.000 2.365 279 A HA 0.960 5.277 4.320 -0.006 0.000 0.318 279 A C -1.423 176.071 177.584 -0.150 0.000 1.091 279 A CA -0.495 51.487 52.037 -0.091 0.000 0.763 279 A CB 0.972 19.899 19.000 -0.122 0.000 1.248 279 A HN 1.008 nan 8.150 nan 0.000 0.442 280 F N -0.577 119.236 119.950 -0.227 0.000 2.773 280 F HA 0.649 5.169 4.527 -0.010 0.000 0.314 280 F C -0.759 174.983 175.800 -0.096 0.000 1.160 280 F CA -0.857 57.016 58.000 -0.212 0.000 0.920 280 F CB 1.169 40.045 39.000 -0.207 0.000 1.323 280 F HN 0.573 nan 8.300 nan 0.000 0.457 281 E N 2.014 122.177 120.200 -0.062 0.000 2.152 281 E HA 0.528 4.875 4.350 -0.006 0.000 0.285 281 E C -1.520 174.973 176.600 -0.179 0.000 1.043 281 E CA -0.567 55.747 56.400 -0.144 0.000 0.839 281 E CB 1.321 31.012 29.700 -0.014 0.000 1.069 281 E HN 0.586 nan 8.360 nan 0.000 0.399 282 V N 4.140 123.849 119.914 -0.341 0.000 2.581 282 V HA 0.078 4.195 4.120 -0.006 0.000 0.303 282 V C -0.009 176.041 176.094 -0.074 0.000 1.041 282 V CA -0.886 61.272 62.300 -0.236 0.000 0.907 282 V CB 1.755 33.320 31.823 -0.431 0.000 0.994 282 V HN 0.699 nan 8.190 nan 0.000 0.442 283 D N 3.245 123.661 120.400 0.028 0.000 2.455 283 D HA 0.271 4.908 4.640 -0.006 0.000 0.234 283 D C 0.989 177.336 176.300 0.077 0.000 1.224 283 D CA 0.358 54.390 54.000 0.054 0.000 0.999 283 D CB 1.299 42.151 40.800 0.088 0.000 1.072 283 D HN 0.643 nan 8.370 nan 0.000 0.514 284 A N 3.111 125.952 122.820 0.035 0.000 1.969 284 A HA -0.013 4.304 4.320 -0.006 0.000 0.218 284 A C 2.103 179.805 177.584 0.196 0.000 1.169 284 A CA 1.458 53.536 52.037 0.068 0.000 0.635 284 A CB -0.534 18.462 19.000 -0.007 0.000 0.810 284 A HN 0.564 nan 8.150 nan 0.000 0.445 285 G N -0.343 108.542 108.800 0.142 0.000 2.418 285 G HA2 -0.015 3.942 3.960 -0.006 0.000 0.217 285 G HA3 -0.015 3.942 3.960 -0.006 0.000 0.217 285 G C 1.729 176.718 174.900 0.148 0.000 1.158 285 G CA 1.417 46.601 45.100 0.139 0.000 0.771 285 G HN 0.763 nan 8.290 nan 0.000 0.545 286 A N 0.421 123.328 122.820 0.146 0.000 1.898 286 A HA 0.082 4.398 4.320 -0.006 0.000 0.216 286 A C 2.163 179.856 177.584 0.180 0.000 1.181 286 A CA 1.555 53.674 52.037 0.138 0.000 0.620 286 A CB -0.571 18.509 19.000 0.132 0.000 0.819 286 A HN 0.425 nan 8.150 nan 0.000 0.442 287 F N 0.015 120.015 119.950 0.083 0.000 2.069 287 F HA -0.244 4.280 4.527 -0.004 0.000 0.298 287 F C 2.242 178.114 175.800 0.120 0.000 1.113 287 F CA 2.468 60.519 58.000 0.084 0.000 1.214 287 F CB -0.628 38.404 39.000 0.053 0.000 0.978 287 F HN 0.502 nan 8.300 nan 0.000 0.474 288 H N -0.459 118.715 119.070 0.173 0.000 2.293 288 H HA -0.171 4.381 4.556 -0.007 0.000 0.300 288 H C 2.640 177.936 175.328 -0.053 0.000 1.082 288 H CA 1.426 57.509 56.048 0.058 0.000 1.308 288 H CB -0.130 29.709 29.762 0.128 0.000 1.375 288 H HN 0.208 nan 8.280 nan 0.000 0.495 289 R N 0.393 120.931 120.500 0.063 0.000 2.081 289 R HA -0.136 4.201 4.340 -0.006 0.000 0.235 289 R C 2.215 178.468 176.300 -0.078 0.000 1.131 289 R CA 1.639 57.702 56.100 -0.061 0.000 0.960 289 R CB 0.081 30.349 30.300 -0.053 0.000 0.856 289 R HN 0.388 nan 8.270 nan 0.000 0.436 290 E N 0.207 120.387 120.200 -0.033 0.000 2.051 290 E HA -0.205 4.142 4.350 -0.006 0.000 0.192 290 E C 2.013 178.587 176.600 -0.043 0.000 0.991 290 E CA 1.185 57.589 56.400 0.007 0.000 0.799 290 E CB -0.132 29.595 29.700 0.045 0.000 0.748 290 E HN 0.357 nan 8.360 nan 0.000 0.449 291 M N 0.212 119.724 119.600 -0.146 0.000 2.080 291 M HA -0.143 4.334 4.480 -0.006 0.000 0.260 291 M C 2.432 178.689 176.300 -0.071 0.000 1.068 291 M CA 1.108 56.315 55.300 -0.155 0.000 1.109 291 M CB -0.980 31.459 32.600 -0.268 0.000 1.342 291 M HN -0.031 nan 8.290 nan 0.000 0.405 292 V N 0.123 120.007 119.914 -0.051 0.000 2.273 292 V HA -0.175 3.942 4.120 -0.006 0.000 0.242 292 V C 2.451 178.482 176.094 -0.106 0.000 1.035 292 V CA 1.192 63.461 62.300 -0.052 0.000 1.013 292 V CB -0.575 31.226 31.823 -0.036 0.000 0.652 292 V HN 0.385 nan 8.190 nan 0.000 0.452 293 L N -0.570 120.541 121.223 -0.187 0.000 2.275 293 L HA -0.092 4.244 4.340 -0.006 0.000 0.215 293 L C 1.595 178.262 176.870 -0.338 0.000 1.119 293 L CA 1.427 56.090 54.840 -0.294 0.000 0.790 293 L CB -0.459 41.354 42.059 -0.410 0.000 0.919 293 L HN 0.508 nan 8.230 nan 0.000 0.443 294 H N -1.300 117.741 119.070 -0.048 0.000 2.512 294 H HA 0.180 4.732 4.556 -0.006 0.000 0.276 294 H C -0.161 175.128 175.328 -0.065 0.000 1.126 294 H CA -0.459 55.561 56.048 -0.045 0.000 1.060 294 H CB 0.273 30.021 29.762 -0.022 0.000 1.646 294 H HN 0.169 nan 8.280 nan 0.000 0.571 295 N N 1.656 120.353 118.700 -0.005 0.000 2.714 295 N HA -0.211 4.526 4.740 -0.006 0.000 0.252 295 N C -0.908 174.576 175.510 -0.044 0.000 1.014 295 N CA 0.495 53.506 53.050 -0.066 0.000 0.735 295 N CB -0.500 37.888 38.487 -0.165 0.000 0.924 295 N HN 0.452 nan 8.380 nan 0.000 0.540 296 K N 0.311 120.701 120.400 -0.016 0.000 2.090 296 K HA 0.795 5.112 4.320 -0.006 0.000 0.249 296 K C -0.061 176.524 176.600 -0.025 0.000 0.995 296 K CA -0.523 55.760 56.287 -0.008 0.000 0.914 296 K CB 1.357 33.854 32.500 -0.005 0.000 1.057 296 K HN 0.199 nan 8.250 nan 0.000 0.462 297 A N 1.937 124.753 122.820 -0.007 0.000 2.435 297 A HA 0.680 4.997 4.320 -0.006 0.000 0.304 297 A C -1.349 176.247 177.584 0.020 0.000 1.064 297 A CA -0.775 51.263 52.037 0.002 0.000 0.727 297 A CB 0.926 19.930 19.000 0.006 0.000 1.284 297 A HN 0.583 nan 8.150 nan 0.000 0.415 298 L N 1.811 123.050 121.223 0.028 0.000 2.385 298 L HA 0.653 4.989 4.340 -0.006 0.000 0.273 298 L C -1.208 175.688 176.870 0.042 0.000 0.990 298 L CA -0.870 53.996 54.840 0.042 0.000 0.821 298 L CB 2.158 44.257 42.059 0.068 0.000 1.279 298 L HN 0.476 nan 8.230 nan 0.000 0.412 299 V N 1.856 121.791 119.914 0.036 0.000 2.577 299 V HA 0.627 4.743 4.120 -0.006 0.000 0.303 299 V C 0.350 176.435 176.094 -0.016 0.000 1.042 299 V CA -0.583 61.736 62.300 0.031 0.000 0.872 299 V CB 1.851 33.716 31.823 0.069 0.000 0.998 299 V HN 0.837 nan 8.190 nan 0.000 0.423 300 G N 1.834 110.615 108.800 -0.032 0.000 2.412 300 G HA2 0.616 4.573 3.960 -0.006 0.000 0.318 300 G HA3 0.616 4.573 3.960 -0.006 0.000 0.318 300 G C -0.625 174.201 174.900 -0.123 0.000 1.146 300 G CA -0.387 44.665 45.100 -0.080 0.000 0.882 300 G HN 0.746 nan 8.290 nan 0.000 0.501 301 S N -0.577 115.024 115.700 -0.166 0.000 2.546 301 S HA 0.616 5.083 4.470 -0.006 0.000 0.272 301 S C -1.431 173.053 174.600 -0.194 0.000 1.140 301 S CA -0.557 57.507 58.200 -0.226 0.000 0.920 301 S CB 1.828 64.875 63.200 -0.256 0.000 1.083 301 S HN 1.057 nan 8.310 nan 0.000 0.476 302 V N 5.882 125.678 119.914 -0.197 0.000 2.971 302 V HA 0.671 4.788 4.120 -0.006 0.000 0.309 302 V C 0.009 176.007 176.094 -0.161 0.000 1.130 302 V CA 0.098 62.302 62.300 -0.159 0.000 0.964 302 V CB 1.532 33.274 31.823 -0.135 0.000 1.029 302 V HN 1.239 nan 8.190 nan 0.000 0.427 303 N N 2.623 121.253 118.700 -0.117 0.000 6.506 303 N HA -0.161 4.576 4.740 -0.006 0.000 0.396 303 N C -0.702 174.794 175.510 -0.025 0.000 0.931 303 N CA 0.999 54.009 53.050 -0.067 0.000 1.204 303 N CB -0.734 37.671 38.487 -0.137 0.000 0.829 303 N HN 1.777 nan 8.380 nan 0.000 0.351 304 S N -1.212 114.559 115.700 0.119 0.000 2.633 304 S HA 0.563 5.029 4.470 -0.006 0.000 0.271 304 S C -1.281 173.673 174.600 0.589 0.000 1.112 304 S CA -0.650 57.723 58.200 0.287 0.000 0.828 304 S CB 2.270 65.568 63.200 0.163 0.000 1.086 304 S HN 0.957 nan 8.310 nan 0.000 0.461 305 H N -0.854 118.597 119.070 0.634 0.000 3.043 305 H HA 0.704 5.256 4.556 -0.006 0.000 0.302 305 H C 1.164 176.689 175.328 0.329 0.000 1.506 305 H CA -0.128 56.134 56.048 0.356 0.000 1.282 305 H CB 0.914 30.775 29.762 0.164 0.000 1.914 305 H HN 0.392 nan 8.280 nan 0.000 0.625 306 V N 0.906 120.544 119.914 -0.460 0.000 2.282 306 V HA -0.249 3.867 4.120 -0.006 0.000 0.249 306 V C 2.343 178.418 176.094 -0.031 0.000 1.057 306 V CA 2.415 64.536 62.300 -0.298 0.000 1.032 306 V CB -0.572 31.009 31.823 -0.404 0.000 0.645 306 V HN 0.838 nan 8.190 nan 0.000 0.447 307 E N 0.377 120.510 120.200 -0.112 0.000 2.153 307 E HA -0.287 4.059 4.350 -0.006 0.000 0.194 307 E C 1.848 178.419 176.600 -0.049 0.000 0.988 307 E CA 2.168 58.501 56.400 -0.111 0.000 0.811 307 E CB -0.765 28.826 29.700 -0.181 0.000 0.746 307 E HN 0.820 nan 8.360 nan 0.000 0.466 308 H N -0.626 118.554 119.070 0.184 0.000 2.395 308 H HA 0.043 4.596 4.556 -0.006 0.000 0.299 308 H C 1.688 177.079 175.328 0.104 0.000 1.070 308 H CA 1.344 57.474 56.048 0.136 0.000 1.356 308 H CB -0.203 29.634 29.762 0.125 0.000 1.401 308 H HN 0.087 nan 8.280 nan 0.000 0.524 309 F N 1.332 121.347 119.950 0.108 0.000 2.146 309 F HA -0.115 4.408 4.527 -0.006 0.000 0.298 309 F C 2.273 178.088 175.800 0.025 0.000 1.096 309 F CA 1.197 59.231 58.000 0.056 0.000 1.275 309 F CB -0.252 38.761 39.000 0.021 0.000 1.008 309 F HN 0.175 nan 8.300 nan 0.000 0.480 310 E N 0.108 120.424 120.200 0.194 0.000 2.058 310 E HA -0.227 4.120 4.350 -0.006 0.000 0.194 310 E C 2.435 179.082 176.600 0.078 0.000 0.997 310 E CA 1.133 57.591 56.400 0.097 0.000 0.801 310 E CB -0.427 29.305 29.700 0.054 0.000 0.746 310 E HN 0.361 nan 8.360 nan 0.000 0.450 311 A N 1.537 124.409 122.820 0.088 0.000 1.940 311 A HA -0.168 4.148 4.320 -0.006 0.000 0.219 311 A C 2.410 180.036 177.584 0.071 0.000 1.176 311 A CA 1.768 53.853 52.037 0.080 0.000 0.631 311 A CB -0.693 18.370 19.000 0.105 0.000 0.814 311 A HN 0.305 nan 8.150 nan 0.000 0.446 312 A N -0.215 122.644 122.820 0.065 0.000 1.978 312 A HA -0.129 4.188 4.320 -0.006 0.000 0.220 312 A C 2.427 180.058 177.584 0.078 0.000 1.170 312 A CA 2.546 54.611 52.037 0.047 0.000 0.636 312 A CB -1.432 17.556 19.000 -0.020 0.000 0.810 312 A HN 0.845 nan 8.150 nan 0.000 0.448 313 T N -2.660 111.928 114.554 0.057 0.000 2.833 313 T HA -0.100 4.246 4.350 -0.006 0.000 0.269 313 T C 1.665 176.418 174.700 0.088 0.000 1.054 313 T CA 1.577 63.699 62.100 0.036 0.000 1.135 313 T CB -0.702 68.163 68.868 -0.005 0.000 0.869 313 T HN 0.090 nan 8.240 nan 0.000 0.466 314 V N 1.718 121.677 119.914 0.075 0.000 2.323 314 V HA -0.124 3.992 4.120 -0.006 0.000 0.244 314 V C 3.079 179.220 176.094 0.079 0.000 1.041 314 V CA 2.167 64.508 62.300 0.070 0.000 1.025 314 V CB -1.288 30.565 31.823 0.049 0.000 0.656 314 V HN 0.539 nan 8.190 nan 0.000 0.451 315 T N 0.180 114.779 114.554 0.075 0.000 2.746 315 T HA -0.216 4.131 4.350 -0.006 0.000 0.267 315 T C 1.669 176.401 174.700 0.053 0.000 1.039 315 T CA 1.968 64.095 62.100 0.046 0.000 1.142 315 T CB -0.441 68.445 68.868 0.030 0.000 0.866 315 T HN 0.457 nan 8.240 nan 0.000 0.444 316 F N 2.050 121.975 119.950 -0.041 0.000 2.091 316 F HA -0.223 4.301 4.527 -0.006 0.000 0.299 316 F C 2.421 178.194 175.800 -0.046 0.000 1.103 316 F CA 1.571 59.541 58.000 -0.050 0.000 1.228 316 F CB -0.632 38.336 39.000 -0.054 0.000 0.984 316 F HN 0.073 nan 8.300 nan 0.000 0.477 317 T N 0.039 114.730 114.554 0.228 0.000 2.881 317 T HA -0.181 4.165 4.350 -0.006 0.000 0.270 317 T C 1.733 176.428 174.700 -0.008 0.000 1.068 317 T CA 1.508 63.683 62.100 0.125 0.000 1.131 317 T CB -0.239 68.700 68.868 0.120 0.000 0.871 317 T HN 0.290 nan 8.240 nan 0.000 0.479 318 K N 0.275 120.654 120.400 -0.035 0.000 2.365 318 K HA 0.191 4.508 4.320 -0.006 0.000 0.197 318 K C 0.323 176.843 176.600 -0.134 0.000 1.042 318 K CA 0.140 56.387 56.287 -0.066 0.000 0.987 318 K CB 0.008 32.479 32.500 -0.048 0.000 0.779 318 K HN 0.331 nan 8.250 nan 0.000 0.484 319 L N 2.820 123.915 121.223 -0.214 0.000 2.380 319 L HA 0.159 4.495 4.340 -0.006 0.000 0.273 319 L C -2.166 174.537 176.870 -0.279 0.000 1.138 319 L CA -2.186 52.479 54.840 -0.292 0.000 0.832 319 L CB 0.024 41.876 42.059 -0.344 0.000 1.124 319 L HN -0.159 nan 8.230 nan 0.000 0.454 320 P HA -0.002 nan 4.420 nan 0.000 0.268 320 P C 0.247 177.344 177.300 -0.340 0.000 1.204 320 P CA -0.311 62.603 63.100 -0.310 0.000 0.768 320 P CB 0.620 32.024 31.700 -0.493 0.000 0.842 321 K N 3.889 124.189 120.400 -0.167 0.000 2.097 321 K HA -0.126 4.191 4.320 -0.006 0.000 0.206 321 K C 1.667 178.221 176.600 -0.078 0.000 1.049 321 K CA 1.668 57.889 56.287 -0.109 0.000 0.933 321 K CB -0.408 32.085 32.500 -0.011 0.000 0.717 321 K HN 0.696 nan 8.250 nan 0.000 0.442 322 W N 0.254 121.563 121.300 0.014 0.000 2.363 322 W HA -0.221 4.436 4.660 -0.006 0.000 0.296 322 W C 1.690 178.219 176.519 0.018 0.000 1.212 322 W CA 0.300 57.652 57.345 0.011 0.000 1.260 322 W CB -1.270 28.202 29.460 0.020 0.000 1.131 322 W HN 0.003 nan 8.180 nan 0.000 0.530 323 F N 2.307 121.551 119.950 -1.176 0.000 2.113 323 F HA -0.097 4.426 4.527 -0.006 0.000 0.297 323 F C 2.384 177.899 175.800 -0.474 0.000 1.103 323 F CA 2.033 59.330 58.000 -1.172 0.000 1.248 323 F CB -0.785 37.378 39.000 -1.395 0.000 0.999 323 F HN -0.248 nan 8.300 nan 0.000 0.475 324 L N 0.135 121.052 121.223 -0.509 0.000 2.131 324 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 324 L C 2.382 179.068 176.870 -0.307 0.000 1.092 324 L CA 1.514 56.091 54.840 -0.439 0.000 0.759 324 L CB -0.781 41.099 42.059 -0.299 0.000 0.903 324 L HN 0.214 nan 8.230 nan 0.000 0.435 325 E N 0.015 120.098 120.200 -0.194 0.000 2.072 325 E HA -0.205 4.141 4.350 -0.006 0.000 0.191 325 E C 1.599 178.140 176.600 -0.099 0.000 0.985 325 E CA 1.244 57.590 56.400 -0.090 0.000 0.801 325 E CB 0.016 29.715 29.700 -0.003 0.000 0.750 325 E HN 0.466 nan 8.360 nan 0.000 0.452 326 D N 0.427 120.753 120.400 -0.123 0.000 2.194 326 D HA -0.086 4.551 4.640 -0.006 0.000 0.204 326 D C 1.883 178.065 176.300 -0.198 0.000 0.964 326 D CA 0.338 54.285 54.000 -0.089 0.000 0.846 326 D CB -0.039 40.794 40.800 0.054 0.000 0.962 326 D HN 0.052 nan 8.370 nan 0.000 0.490 327 L N 0.376 121.351 121.223 -0.414 0.000 2.056 327 L HA -0.020 4.316 4.340 -0.006 0.000 0.207 327 L C 0.501 177.262 176.870 -0.182 0.000 1.078 327 L CA 0.962 55.561 54.840 -0.401 0.000 0.749 327 L CB 0.163 41.797 42.059 -0.707 0.000 0.901 327 L HN -0.246 nan 8.230 nan 0.000 0.433 328 V N 0.999 120.829 119.914 -0.140 0.000 2.339 328 V HA 0.105 4.222 4.120 -0.006 0.000 0.261 328 V C 1.451 177.523 176.094 -0.037 0.000 1.058 328 V CA 0.586 62.870 62.300 -0.026 0.000 0.897 328 V CB 0.141 31.994 31.823 0.051 0.000 1.052 328 V HN 0.563 nan 8.190 nan 0.000 0.480 329 T N 0.746 115.281 114.554 -0.031 0.000 3.054 329 T HA 0.271 4.617 4.350 -0.006 0.000 0.259 329 T C 0.810 175.481 174.700 -0.049 0.000 1.092 329 T CA 0.561 62.642 62.100 -0.031 0.000 1.121 329 T CB 0.407 69.267 68.868 -0.014 0.000 0.912 329 T HN 0.819 nan 8.240 nan 0.000 0.489 330 G N 0.314 109.064 108.800 -0.084 0.000 2.761 330 G HA2 0.518 4.475 3.960 -0.006 0.000 0.296 330 G HA3 0.518 4.475 3.960 -0.006 0.000 0.296 330 G C -1.751 172.921 174.900 -0.380 0.000 1.416 330 G CA -0.609 44.331 45.100 -0.267 0.000 1.105 330 G HN 0.204 nan 8.290 nan 0.000 0.565 331 V N 2.629 122.285 119.914 -0.429 0.000 2.384 331 V HA 0.463 4.579 4.120 -0.006 0.000 0.287 331 V C -0.506 175.315 176.094 -0.456 0.000 1.020 331 V CA -0.742 61.355 62.300 -0.338 0.000 0.850 331 V CB 1.029 32.769 31.823 -0.139 0.000 0.987 331 V HN 0.796 nan 8.190 nan 0.000 0.436 332 H N 5.752 124.766 119.070 -0.093 0.000 2.466 332 H HA 0.474 5.027 4.556 -0.006 0.000 0.338 332 H C -2.416 172.862 175.328 -0.082 0.000 1.091 332 H CA -1.832 54.170 56.048 -0.076 0.000 1.207 332 H CB 1.885 31.601 29.762 -0.078 0.000 1.466 332 H HN 0.443 nan 8.280 nan 0.000 0.493 333 P HA -0.091 nan 4.420 nan 0.000 0.271 333 P C 0.874 178.153 177.300 -0.035 0.000 1.233 333 P CA -0.439 62.648 63.100 -0.021 0.000 0.789 333 P CB 1.277 32.974 31.700 -0.007 0.000 0.951 334 L N 2.555 123.690 121.223 -0.146 0.000 2.081 334 L HA -0.221 4.115 4.340 -0.006 0.000 0.212 334 L C 2.438 179.337 176.870 0.048 0.000 1.080 334 L CA 2.575 57.303 54.840 -0.187 0.000 0.754 334 L CB -1.674 40.167 42.059 -0.362 0.000 0.893 334 L HN 0.477 nan 8.230 nan 0.000 0.433 335 S N -1.237 114.483 115.700 0.033 0.000 2.419 335 S HA -0.192 4.275 4.470 -0.006 0.000 0.235 335 S C 1.267 175.912 174.600 0.075 0.000 1.019 335 S CA 1.436 59.678 58.200 0.069 0.000 0.982 335 S CB -0.566 62.652 63.200 0.031 0.000 0.789 335 S HN 0.700 nan 8.310 nan 0.000 0.490 336 E N 0.709 120.940 120.200 0.052 0.000 2.815 336 E HA 0.259 4.606 4.350 -0.006 0.000 0.211 336 E C 0.507 177.048 176.600 -0.097 0.000 1.004 336 E CA -0.360 56.016 56.400 -0.040 0.000 1.173 336 E CB 0.022 29.716 29.700 -0.010 0.000 1.163 336 E HN 0.768 nan 8.360 nan 0.000 0.449 337 F N 0.437 120.357 119.950 -0.051 0.000 2.202 337 F HA -0.092 4.431 4.527 -0.006 0.000 0.301 337 F C 1.598 177.427 175.800 0.047 0.000 1.082 337 F CA 0.987 58.974 58.000 -0.022 0.000 1.313 337 F CB -0.235 38.768 39.000 0.005 0.000 1.024 337 F HN -0.045 nan 8.300 nan 0.000 0.495 338 E N 1.218 120.890 120.200 -0.881 0.000 2.118 338 E HA -0.199 4.148 4.350 -0.006 0.000 0.195 338 E C 2.478 178.957 176.600 -0.202 0.000 0.992 338 E CA 1.069 57.160 56.400 -0.515 0.000 0.804 338 E CB -0.419 28.932 29.700 -0.582 0.000 0.741 338 E HN 0.578 nan 8.360 nan 0.000 0.458 339 A N 1.418 124.020 122.820 -0.364 0.000 1.986 339 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 339 A C 2.361 179.656 177.584 -0.480 0.000 1.171 339 A CA 1.656 53.397 52.037 -0.494 0.000 0.640 339 A CB -0.582 17.901 19.000 -0.861 0.000 0.811 339 A HN 0.307 nan 8.150 nan 0.000 0.451 340 A N -1.749 120.816 122.820 -0.425 0.000 2.067 340 A HA 0.130 4.447 4.320 -0.006 0.000 0.219 340 A C 1.578 178.929 177.584 -0.389 0.000 1.158 340 A CA 1.065 52.911 52.037 -0.319 0.000 0.661 340 A CB -0.593 18.189 19.000 -0.365 0.000 0.801 340 A HN 0.508 nan 8.150 nan 0.000 0.452 341 F N 0.172 120.112 119.950 -0.017 0.000 2.727 341 F HA 0.153 4.676 4.527 -0.006 0.000 0.302 341 F C -0.060 175.839 175.800 0.165 0.000 1.097 341 F CA -0.786 57.268 58.000 0.090 0.000 1.330 341 F CB 0.159 39.182 39.000 0.039 0.000 1.084 341 F HN -0.007 nan 8.300 nan 0.000 0.578 342 D N 1.024 121.515 120.400 0.151 0.000 2.455 342 D HA 0.037 4.674 4.640 -0.006 0.000 0.241 342 D C -0.337 176.007 176.300 0.073 0.000 1.138 342 D CA 0.674 54.723 54.000 0.082 0.000 0.877 342 D CB 0.696 41.498 40.800 0.003 0.000 1.187 342 D HN -0.009 nan 8.370 nan 0.000 0.451 343 D N 1.496 121.906 120.400 0.018 0.000 2.400 343 D HA 0.162 4.799 4.640 -0.006 0.000 0.272 343 D C -1.173 175.099 176.300 -0.047 0.000 1.220 343 D CA -0.662 53.305 54.000 -0.054 0.000 0.897 343 D CB 0.229 40.889 40.800 -0.232 0.000 1.134 343 D HN 0.281 nan 8.370 nan 0.000 0.507 344 D N -0.198 120.187 120.400 -0.024 0.000 2.506 344 D HA 0.287 4.923 4.640 -0.006 0.000 0.254 344 D C 0.730 177.017 176.300 -0.021 0.000 1.089 344 D CA -0.543 53.443 54.000 -0.023 0.000 1.050 344 D CB 0.775 41.566 40.800 -0.014 0.000 1.221 344 D HN -0.183 nan 8.370 nan 0.000 0.589 345 D N -1.014 119.374 120.400 -0.020 0.000 2.221 345 D HA -0.117 4.520 4.640 -0.006 0.000 0.204 345 D C 1.661 177.951 176.300 -0.017 0.000 0.982 345 D CA 2.001 55.989 54.000 -0.020 0.000 0.857 345 D CB -0.413 40.375 40.800 -0.020 0.000 0.934 345 D HN 0.657 nan 8.370 nan 0.000 0.475 346 T N -3.034 111.512 114.554 -0.013 0.000 3.107 346 T HA 0.067 4.413 4.350 -0.006 0.000 0.249 346 T C 0.762 175.460 174.700 -0.004 0.000 1.096 346 T CA -0.139 61.955 62.100 -0.010 0.000 1.012 346 T CB 0.002 68.865 68.868 -0.008 0.000 0.977 346 T HN -0.209 nan 8.240 nan 0.000 0.527 347 T N 2.316 116.870 114.554 -0.001 0.000 2.733 347 T HA 0.565 4.912 4.350 -0.006 0.000 0.294 347 T C 0.727 175.431 174.700 0.006 0.000 0.956 347 T CA -0.553 61.553 62.100 0.009 0.000 0.987 347 T CB 0.988 69.867 68.868 0.019 0.000 0.920 347 T HN 0.214 nan 8.240 nan 0.000 0.470 348 I N 1.378 121.950 120.570 0.003 0.000 4.056 348 I HA 0.333 4.499 4.170 -0.006 0.000 0.232 348 I C 0.656 176.783 176.117 0.017 0.000 1.031 348 I CA -0.254 61.047 61.300 0.001 0.000 1.571 348 I CB 0.154 38.141 38.000 -0.023 0.000 1.470 348 I HN 0.269 nan 8.210 nan 0.000 0.463 349 K N 1.872 122.279 120.400 0.012 0.000 2.274 349 K HA 0.347 4.664 4.320 -0.006 0.000 0.262 349 K C -0.645 175.968 176.600 0.022 0.000 0.961 349 K CA -0.314 55.997 56.287 0.040 0.000 0.833 349 K CB 1.228 33.775 32.500 0.079 0.000 1.102 349 K HN 0.411 nan 8.250 nan 0.000 0.436 350 T N 0.268 114.809 114.554 -0.022 0.000 2.930 350 T HA 0.928 5.274 4.350 -0.006 0.000 0.290 350 T C -0.668 173.877 174.700 -0.258 0.000 1.052 350 T CA -0.894 61.154 62.100 -0.085 0.000 1.017 350 T CB 1.797 70.642 68.868 -0.038 0.000 1.137 350 T HN 0.552 nan 8.240 nan 0.000 0.511 351 A N 0.844 123.467 122.820 -0.329 0.000 2.594 351 A HA 0.787 5.103 4.320 -0.006 0.000 0.291 351 A C -1.322 176.106 177.584 -0.260 0.000 1.105 351 A CA -1.076 50.648 52.037 -0.521 0.000 0.694 351 A CB 1.212 19.514 19.000 -1.164 0.000 1.291 351 A HN 0.902 nan 8.150 nan 0.000 0.410 352 I N 0.915 121.368 120.570 -0.195 0.000 2.378 352 I HA 0.348 4.515 4.170 -0.006 0.000 0.291 352 I C 0.059 176.152 176.117 -0.040 0.000 0.992 352 I CA -0.230 61.018 61.300 -0.086 0.000 1.154 352 I CB 1.889 39.861 38.000 -0.047 0.000 1.315 352 I HN 0.805 nan 8.210 nan 0.000 0.448 353 E N 5.027 125.185 120.200 -0.072 0.000 2.130 353 E HA 0.244 4.591 4.350 -0.006 0.000 0.284 353 E C -0.341 176.218 176.600 -0.070 0.000 1.018 353 E CA -0.255 56.144 56.400 -0.002 0.000 0.817 353 E CB 0.754 30.447 29.700 -0.011 0.000 1.078 353 E HN 0.483 nan 8.360 nan 0.000 0.396 354 F N 2.078 122.020 119.950 -0.014 0.000 2.374 354 F HA 0.074 4.598 4.527 -0.006 0.000 0.291 354 F C 1.055 176.830 175.800 -0.042 0.000 1.084 354 F CA 0.306 58.290 58.000 -0.027 0.000 1.413 354 F CB 0.504 39.478 39.000 -0.044 0.000 1.099 354 F HN 0.434 nan 8.300 nan 0.000 0.534 355 S N -1.790 113.993 115.700 0.139 0.000 2.636 355 S HA 0.597 5.063 4.470 -0.006 0.000 0.268 355 S C -0.604 174.022 174.600 0.044 0.000 1.159 355 S CA -0.488 57.746 58.200 0.055 0.000 0.815 355 S CB 1.587 64.792 63.200 0.009 0.000 1.130 355 S HN 0.072 nan 8.310 nan 0.000 0.471 356 T N -1.367 113.203 114.554 0.027 0.000 2.930 356 T HA 0.788 5.134 4.350 -0.006 0.000 0.290 356 T C 0.169 174.878 174.700 0.016 0.000 1.052 356 T CA -0.740 61.375 62.100 0.025 0.000 1.017 356 T CB 0.976 69.857 68.868 0.022 0.000 1.137 356 T HN 0.769 nan 8.240 nan 0.000 0.511 357 V N 0.000 119.923 119.914 0.015 0.000 2.409 357 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 357 V CA 0.000 62.305 62.300 0.008 0.000 1.235 357 V CB 0.000 31.826 31.823 0.006 0.000 1.184 357 V HN 0.000 nan 8.190 nan 0.000 0.556