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 1frf_1_L DATA FIRST_RESID 7 DATA SEQUENCE TPQSTFTGPI VVDPITRIEG HLRIMVEVEN GKVKDAWSSS QLFRGLEIIL DATA SEQUENCE KGRDPRDAQH FTQRACGVcT YVHALASSRC VDDAVKVSIP ANARMMRNLV DATA SEQUENCE MASQYLHDHL VHFYHLHALD WVDVTAALKA DPNKAAKLAA SIDTARTGNS DATA SEQUENCE EKALKAVQDK LKAFVESGQL GIFTNAYFLG GHKAYYLPPE VNLIATAHYL DATA SEQUENCE EALHMQVKAA SAMAILGGKN PHTQFTVVGG CSNYQGLTKD PLANYLALSK DATA SEQUENCE EVCQFVNECY IPDLLAVAGF YKDWGGIGGT SNYLAFGEFA TDDSSPEKHL DATA SEQUENCE ATSQFPSGVI TGRDLGKVDN VDLGAIYEDV KYSWYAPGGD GKHPYDGVTD DATA SEQUENCE PKYTKLDDKD HYSWMKAPRY KGKAMEVGPL ARTFIAYAKG QPDFKKVVDM DATA SEQUENCE VLGKLSVPAT ALHSTLGRTA ARGIETAIVC ANMEKWIKEM ADSGAKDNTL DATA SEQUENCE CAKWEMPEES KGVGLADAPR GSLSHWIRIK GKKIDNFQLV VPSTWNLGPR DATA SEQUENCE GPQGDKSPVE EALIGTPIAD PKRPVEILRT VHAFDPCIAc GVH 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.794 174.700 0.157 0.000 1.109 7 T CA 0.000 62.180 62.100 0.134 0.000 1.349 7 T CB 0.000 68.908 68.868 0.066 0.000 0.612 8 P HA 0.445 nan 4.420 nan 0.000 0.267 8 P C -1.007 176.405 177.300 0.186 0.000 1.205 8 P CA 0.348 63.579 63.100 0.218 0.000 0.765 8 P CB 0.413 32.301 31.700 0.314 0.000 0.828 9 Q N 1.636 121.519 119.800 0.137 0.000 2.378 9 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 9 Q C -0.742 175.319 176.000 0.103 0.000 0.978 9 Q CA -0.545 55.330 55.803 0.120 0.000 0.918 9 Q CB 1.443 30.239 28.738 0.098 0.000 1.415 9 Q HN 0.574 nan 8.270 nan 0.000 0.409 10 S N 1.202 116.969 115.700 0.113 0.000 2.652 10 S HA 0.335 4.805 4.470 0.000 0.000 0.267 10 S C 0.866 175.537 174.600 0.117 0.000 1.201 10 S CA 0.417 58.685 58.200 0.114 0.000 0.996 10 S CB 1.005 64.287 63.200 0.136 0.000 1.054 10 S HN 0.798 nan 8.310 nan 0.000 0.561 11 T N -2.754 111.872 114.554 0.119 0.000 3.054 11 T HA 0.259 4.609 4.350 0.000 0.000 0.255 11 T C 0.118 174.869 174.700 0.085 0.000 1.035 11 T CA -0.524 61.625 62.100 0.082 0.000 0.941 11 T CB -0.800 68.099 68.868 0.052 0.000 1.026 11 T HN 0.492 nan 8.240 nan 0.000 0.533 12 F N 3.363 123.325 119.950 0.020 0.000 2.580 12 F HA 0.313 4.840 4.527 0.000 0.000 0.398 12 F C 0.410 176.223 175.800 0.022 0.000 1.023 12 F CA 0.605 58.617 58.000 0.019 0.000 1.188 12 F CB 0.403 39.415 39.000 0.020 0.000 1.005 12 F HN 0.074 nan 8.300 nan 0.000 0.546 13 T N 4.905 118.898 114.554 -0.936 0.000 2.841 13 T HA 0.711 5.061 4.350 0.000 0.000 0.285 13 T C -0.355 173.702 174.700 -1.072 0.000 0.991 13 T CA 0.254 61.925 62.100 -0.715 0.000 0.966 13 T CB 0.595 69.272 68.868 -0.319 0.000 0.962 13 T HN 1.287 nan 8.240 nan 0.000 0.438 14 G N 4.888 113.254 108.800 -0.723 0.000 2.369 14 G HA2 0.291 4.251 3.960 0.000 0.000 0.307 14 G HA3 0.291 4.251 3.960 0.000 0.000 0.307 14 G C -3.542 171.413 174.900 0.091 0.000 1.327 14 G CA -0.836 44.061 45.100 -0.339 0.000 0.963 14 G HN 0.622 nan 8.290 nan 0.000 0.590 15 P HA 0.707 nan 4.420 nan 0.000 0.290 15 P C -0.657 176.799 177.300 0.260 0.000 1.275 15 P CA -0.459 62.769 63.100 0.212 0.000 0.841 15 P CB 1.742 33.492 31.700 0.083 0.000 1.042 16 I N 1.818 122.504 120.570 0.194 0.000 2.647 16 I HA 0.493 4.663 4.170 0.000 0.000 0.295 16 I C -0.251 175.919 176.117 0.089 0.000 1.078 16 I CA -1.226 60.130 61.300 0.094 0.000 1.048 16 I CB 2.628 40.642 38.000 0.023 0.000 1.239 16 I HN 0.098 nan 8.210 nan 0.000 0.421 17 V N 6.614 126.567 119.914 0.066 0.000 2.638 17 V HA 0.590 4.710 4.120 0.000 0.000 0.306 17 V C -1.328 174.815 176.094 0.083 0.000 1.052 17 V CA -0.341 62.006 62.300 0.078 0.000 0.885 17 V CB 2.243 34.105 31.823 0.065 0.000 0.999 17 V HN 0.435 nan 8.190 nan 0.000 0.424 18 V N 6.042 126.017 119.914 0.102 0.000 2.313 18 V HA 0.628 4.748 4.120 0.000 0.000 0.278 18 V C -0.826 175.342 176.094 0.124 0.000 1.017 18 V CA -0.165 62.206 62.300 0.118 0.000 0.823 18 V CB 1.273 33.174 31.823 0.131 0.000 1.010 18 V HN 0.976 nan 8.190 nan 0.000 0.443 19 D N 5.673 126.146 120.400 0.122 0.000 2.763 19 D HA 0.473 5.113 4.640 0.000 0.000 0.235 19 D C -2.264 174.107 176.300 0.120 0.000 1.334 19 D CA -0.745 53.333 54.000 0.130 0.000 0.950 19 D CB 2.665 43.544 40.800 0.131 0.000 1.433 19 D HN 0.417 nan 8.370 nan 0.000 0.580 20 P HA 0.415 nan 4.420 nan 0.000 0.279 20 P C -0.354 177.026 177.300 0.135 0.000 1.252 20 P CA -0.622 62.566 63.100 0.145 0.000 0.811 20 P CB 1.263 33.054 31.700 0.153 0.000 1.035 21 I N 2.363 123.017 120.570 0.141 0.000 2.301 21 I HA 0.094 4.264 4.170 0.000 0.000 0.292 21 I C 1.263 177.474 176.117 0.156 0.000 1.046 21 I CA 0.074 61.455 61.300 0.136 0.000 1.282 21 I CB 0.763 38.833 38.000 0.118 0.000 1.409 21 I HN 0.529 nan 8.210 nan 0.000 0.484 22 T N 3.310 117.956 114.554 0.154 0.000 2.912 22 T HA 0.482 4.833 4.350 0.000 0.000 0.280 22 T C 0.685 175.473 174.700 0.146 0.000 0.989 22 T CA -0.709 61.462 62.100 0.119 0.000 0.995 22 T CB 1.141 70.041 68.868 0.054 0.000 1.077 22 T HN 0.632 nan 8.240 nan 0.000 0.531 23 R N -0.167 120.355 120.500 0.038 0.000 3.422 23 R HA -0.133 4.207 4.340 0.000 0.000 0.267 23 R C -0.113 176.153 176.300 -0.056 0.000 1.074 23 R CA 0.902 56.956 56.100 -0.076 0.000 0.718 23 R CB -2.267 27.897 30.300 -0.227 0.000 1.157 23 R HN 0.823 nan 8.270 nan 0.000 0.440 24 I N -4.906 115.725 120.570 0.101 0.000 3.279 24 I HA 0.573 4.743 4.170 0.000 0.000 0.315 24 I C -0.493 175.679 176.117 0.092 0.000 1.225 24 I CA -1.215 60.184 61.300 0.164 0.000 0.947 24 I CB 2.178 40.318 38.000 0.233 0.000 1.293 24 I HN -0.210 nan 8.210 nan 0.000 0.468 25 E N 1.624 121.877 120.200 0.088 0.000 2.191 25 E HA 0.623 4.973 4.350 0.000 0.000 0.278 25 E C -0.001 176.594 176.600 -0.009 0.000 0.972 25 E CA 0.611 57.034 56.400 0.038 0.000 0.804 25 E CB 1.633 31.375 29.700 0.070 0.000 1.110 25 E HN 1.098 nan 8.360 nan 0.000 0.394 26 G N 3.522 112.238 108.800 -0.140 0.000 2.728 26 G HA2 -0.173 3.787 3.960 0.000 0.000 0.294 26 G HA3 -0.173 3.787 3.960 0.000 0.000 0.294 26 G C -0.933 173.703 174.900 -0.440 0.000 1.342 26 G CA -0.589 44.333 45.100 -0.296 0.000 0.866 26 G HN 0.693 nan 8.290 nan 0.000 0.534 27 H N -0.588 118.560 119.070 0.131 0.000 2.641 27 H HA 0.575 5.131 4.556 0.000 0.000 0.295 27 H C -0.228 175.208 175.328 0.181 0.000 1.070 27 H CA -0.285 55.850 56.048 0.146 0.000 1.257 27 H CB 1.347 31.192 29.762 0.138 0.000 1.393 27 H HN 0.545 nan 8.280 nan 0.000 0.464 28 L N 3.589 124.948 121.223 0.227 0.000 2.385 28 L HA 0.386 4.726 4.340 0.000 0.000 0.273 28 L C -0.221 176.771 176.870 0.204 0.000 0.990 28 L CA -0.646 54.323 54.840 0.214 0.000 0.821 28 L CB 1.787 43.943 42.059 0.162 0.000 1.279 28 L HN 0.530 nan 8.230 nan 0.000 0.412 29 R N 5.887 126.519 120.500 0.220 0.000 2.338 29 R HA 0.633 4.973 4.340 0.000 0.000 0.317 29 R C -1.588 174.819 176.300 0.179 0.000 0.968 29 R CA -0.644 55.574 56.100 0.196 0.000 0.849 29 R CB 1.036 31.467 30.300 0.218 0.000 1.128 29 R HN 0.606 nan 8.270 nan 0.000 0.448 30 I N 6.524 127.184 120.570 0.150 0.000 2.433 30 I HA 0.337 4.507 4.170 0.000 0.000 0.292 30 I C -0.166 176.039 176.117 0.147 0.000 1.001 30 I CA -0.912 60.476 61.300 0.147 0.000 1.119 30 I CB 1.810 39.880 38.000 0.117 0.000 1.289 30 I HN 0.761 nan 8.210 nan 0.000 0.438 31 M N 7.862 127.573 119.600 0.185 0.000 2.142 31 M HA 0.669 5.149 4.480 0.000 0.000 0.299 31 M C -0.636 175.876 176.300 0.353 0.000 0.960 31 M CA -0.893 54.514 55.300 0.177 0.000 0.920 31 M CB 1.913 34.537 32.600 0.040 0.000 1.541 31 M HN 0.256 nan 8.290 nan 0.000 0.429 32 V N -0.325 119.753 119.914 0.273 0.000 3.046 32 V HA 0.724 4.844 4.120 0.000 0.000 0.316 32 V C -0.776 175.491 176.094 0.289 0.000 1.104 32 V CA -0.568 61.920 62.300 0.313 0.000 1.006 32 V CB 2.458 34.395 31.823 0.191 0.000 1.058 32 V HN 0.895 nan 8.190 nan 0.000 0.440 33 E N 1.701 122.080 120.200 0.298 0.000 2.176 33 E HA 0.590 4.940 4.350 0.000 0.000 0.267 33 E C -1.376 175.322 176.600 0.164 0.000 0.893 33 E CA -0.615 55.914 56.400 0.215 0.000 0.761 33 E CB 2.435 32.270 29.700 0.225 0.000 1.133 33 E HN 0.611 nan 8.360 nan 0.000 0.409 34 V N 2.556 122.567 119.914 0.161 0.000 2.435 34 V HA 0.250 4.370 4.120 0.000 0.000 0.290 34 V C 0.129 176.232 176.094 0.015 0.000 1.030 34 V CA -0.721 61.668 62.300 0.149 0.000 0.881 34 V CB 1.794 33.837 31.823 0.366 0.000 0.983 34 V HN 0.542 nan 8.190 nan 0.000 0.445 35 E N 3.213 123.426 120.200 0.021 0.000 2.158 35 E HA 0.344 4.694 4.350 0.000 0.000 0.271 35 E C 0.132 176.733 176.600 0.001 0.000 0.911 35 E CA -0.582 55.805 56.400 -0.022 0.000 0.767 35 E CB 1.078 30.773 29.700 -0.007 0.000 1.120 35 E HN 0.758 nan 8.360 nan 0.000 0.405 36 N N 2.601 121.288 118.700 -0.022 0.000 2.701 36 N HA -0.311 4.429 4.740 0.000 0.000 0.252 36 N C 0.703 176.252 175.510 0.065 0.000 1.002 36 N CA 0.584 53.644 53.050 0.015 0.000 0.758 36 N CB -0.794 37.699 38.487 0.011 0.000 0.937 36 N HN 0.837 nan 8.380 nan 0.000 0.538 37 G N -1.281 107.592 108.800 0.121 0.000 2.159 37 G HA2 -0.360 3.600 3.960 0.000 0.000 0.256 37 G HA3 -0.360 3.600 3.960 0.000 0.000 0.256 37 G C -0.042 174.933 174.900 0.125 0.000 0.977 37 G CA 0.688 45.883 45.100 0.157 0.000 0.652 37 G HN 0.482 nan 8.290 nan 0.000 0.531 38 K N -0.008 120.451 120.400 0.098 0.000 2.378 38 K HA 0.582 4.902 4.320 0.000 0.000 0.252 38 K C 0.146 176.794 176.600 0.080 0.000 0.931 38 K CA -0.894 55.437 56.287 0.074 0.000 0.794 38 K CB 2.770 35.295 32.500 0.041 0.000 1.181 38 K HN 0.006 nan 8.250 nan 0.000 0.425 39 V N 4.293 124.255 119.914 0.079 0.000 2.521 39 V HA -0.024 4.096 4.120 0.000 0.000 0.286 39 V C 1.166 177.287 176.094 0.045 0.000 1.034 39 V CA 0.468 62.816 62.300 0.080 0.000 1.045 39 V CB 0.689 32.560 31.823 0.080 0.000 0.974 39 V HN 0.828 nan 8.190 nan 0.000 0.480 40 K N 1.952 122.379 120.400 0.045 0.000 2.370 40 K HA 0.344 4.664 4.320 0.000 0.000 0.194 40 K C -0.022 176.565 176.600 -0.022 0.000 1.070 40 K CA -0.059 56.237 56.287 0.015 0.000 0.998 40 K CB 0.746 33.261 32.500 0.024 0.000 0.911 40 K HN 0.572 nan 8.250 nan 0.000 0.533 41 D N -0.516 119.870 120.400 -0.024 0.000 2.654 41 D HA 0.594 5.235 4.640 0.000 0.000 0.231 41 D C -1.951 174.202 176.300 -0.245 0.000 1.239 41 D CA -0.443 53.441 54.000 -0.194 0.000 0.790 41 D CB 2.426 43.135 40.800 -0.151 0.000 1.480 41 D HN 0.237 nan 8.370 nan 0.000 0.442 42 A N 1.324 123.771 122.820 -0.622 0.000 2.556 42 A HA 0.784 5.104 4.320 0.000 0.000 0.294 42 A C -1.710 175.398 177.584 -0.794 0.000 1.091 42 A CA -0.783 51.020 52.037 -0.390 0.000 0.704 42 A CB 1.740 20.642 19.000 -0.163 0.000 1.300 42 A HN 0.372 nan 8.150 nan 0.000 0.406 43 W N 0.626 121.830 121.300 -0.160 0.000 2.957 43 W HA 0.502 5.162 4.660 0.000 0.000 0.336 43 W C -0.271 176.195 176.519 -0.087 0.000 1.087 43 W CA -0.486 56.681 57.345 -0.297 0.000 1.235 43 W CB 2.407 31.518 29.460 -0.581 0.000 1.399 43 W HN 0.669 nan 8.180 nan 0.000 0.480 44 S N 2.295 118.141 115.700 0.245 0.000 2.474 44 S HA 0.263 4.733 4.470 0.000 0.000 0.320 44 S C -0.347 174.471 174.600 0.363 0.000 1.067 44 S CA -0.029 58.311 58.200 0.234 0.000 1.127 44 S CB 0.603 63.873 63.200 0.115 0.000 0.971 44 S HN 0.320 nan 8.310 nan 0.000 0.472 45 S N 4.162 120.054 115.700 0.321 0.000 2.434 45 S HA 0.402 4.872 4.470 0.000 0.000 0.318 45 S C -0.179 174.599 174.600 0.298 0.000 1.062 45 S CA -0.545 57.847 58.200 0.320 0.000 1.116 45 S CB 0.191 63.586 63.200 0.325 0.000 0.977 45 S HN 0.668 nan 8.310 nan 0.000 0.480 46 S N 4.481 120.353 115.700 0.287 0.000 2.499 46 S HA 0.192 4.662 4.470 0.000 0.000 0.275 46 S C 0.965 175.923 174.600 0.597 0.000 1.257 46 S CA -0.590 57.834 58.200 0.373 0.000 1.050 46 S CB 1.032 64.435 63.200 0.339 0.000 0.937 46 S HN 0.705 nan 8.310 nan 0.000 0.490 47 Q N 1.130 121.256 119.800 0.543 0.000 2.392 47 Q HA 0.229 4.570 4.340 0.000 0.000 0.203 47 Q C -0.292 175.985 176.000 0.462 0.000 0.917 47 Q CA 0.158 56.303 55.803 0.569 0.000 0.939 47 Q CB 0.061 29.033 28.738 0.391 0.000 1.063 47 Q HN 0.552 nan 8.270 nan 0.000 0.516 48 L N -0.426 121.019 121.223 0.371 0.000 2.408 48 L HA 0.571 4.912 4.340 0.000 0.000 0.268 48 L C -1.653 175.131 176.870 -0.144 0.000 0.986 48 L CA -0.947 53.938 54.840 0.074 0.000 0.820 48 L CB 1.711 43.858 42.059 0.147 0.000 1.303 48 L HN -0.137 nan 8.230 nan 0.000 0.411 49 F N 4.301 123.829 119.950 -0.703 0.000 2.482 49 F HA 0.618 5.145 4.527 0.000 0.000 0.331 49 F C 0.652 176.207 175.800 -0.409 0.000 1.115 49 F CA -0.276 57.267 58.000 -0.761 0.000 0.955 49 F CB 1.792 39.832 39.000 -1.599 0.000 1.136 49 F HN 0.652 nan 8.300 nan 0.000 0.452 50 R N 2.316 122.262 120.500 -0.923 0.000 2.167 50 R HA 0.451 4.792 4.340 0.000 0.000 0.195 50 R C 1.008 176.904 176.300 -0.673 0.000 1.027 50 R CA 0.438 56.189 56.100 -0.582 0.000 1.114 50 R CB 0.405 30.515 30.300 -0.317 0.000 1.075 50 R HN 0.970 nan 8.270 nan 0.000 0.538 51 G N -0.147 108.059 108.800 -0.990 0.000 2.906 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.196 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.196 51 G C 0.418 175.201 174.900 -0.195 0.000 2.215 51 G CA -0.051 44.766 45.100 -0.472 0.000 1.518 51 G HN 0.090 nan 8.290 nan 0.000 0.495 52 L N 0.485 121.642 121.223 -0.110 0.000 3.431 52 L HA -0.407 3.933 4.340 0.000 0.000 0.056 52 L C 2.301 179.171 176.870 -0.001 0.000 4.413 52 L CA 3.607 58.432 54.840 -0.026 0.000 0.544 52 L CB -1.327 40.720 42.059 -0.021 0.000 3.531 52 L HN 0.716 nan 8.230 nan 0.000 0.663 53 E N -0.907 119.334 120.200 0.069 0.000 2.097 53 E HA -0.226 4.124 4.350 0.000 0.000 0.196 53 E C 2.117 178.770 176.600 0.089 0.000 1.000 53 E CA 1.826 58.297 56.400 0.117 0.000 0.804 53 E CB -0.197 29.616 29.700 0.188 0.000 0.740 53 E HN 0.639 nan 8.360 nan 0.000 0.454 54 I N 0.614 121.244 120.570 0.099 0.000 2.163 54 I HA -0.245 3.925 4.170 0.000 0.000 0.240 54 I C 2.358 178.495 176.117 0.032 0.000 1.081 54 I CA 0.927 62.281 61.300 0.091 0.000 1.353 54 I CB -0.178 37.906 38.000 0.140 0.000 1.054 54 I HN 0.081 nan 8.210 nan 0.000 0.407 55 I N 0.553 121.131 120.570 0.013 0.000 2.423 55 I HA -0.303 3.867 4.170 0.000 0.000 0.254 55 I C 2.257 178.287 176.117 -0.146 0.000 1.151 55 I CA 1.426 62.716 61.300 -0.015 0.000 1.421 55 I CB -0.112 37.920 38.000 0.054 0.000 1.079 55 I HN 0.252 nan 8.210 nan 0.000 0.431 56 L N 0.020 121.132 121.223 -0.185 0.000 2.418 56 L HA -0.038 4.302 4.340 0.000 0.000 0.218 56 L C 1.332 178.097 176.870 -0.176 0.000 1.125 56 L CA 0.202 54.848 54.840 -0.322 0.000 0.835 56 L CB -0.212 41.646 42.059 -0.335 0.000 0.953 56 L HN 0.088 nan 8.230 nan 0.000 0.454 57 K N 0.585 120.946 120.400 -0.064 0.000 2.447 57 K HA 0.102 4.422 4.320 0.000 0.000 0.281 57 K C 1.017 177.597 176.600 -0.033 0.000 1.031 57 K CA 0.907 57.187 56.287 -0.013 0.000 1.019 57 K CB 0.312 32.827 32.500 0.024 0.000 0.918 57 K HN 0.238 nan 8.250 nan 0.000 0.476 58 G N 3.506 112.296 108.800 -0.017 0.000 2.199 58 G HA2 -0.278 3.683 3.960 0.000 0.000 0.254 58 G HA3 -0.278 3.683 3.960 0.000 0.000 0.254 58 G C 0.086 174.964 174.900 -0.037 0.000 0.982 58 G CA 0.105 45.196 45.100 -0.015 0.000 0.632 58 G HN 0.645 nan 8.290 nan 0.000 0.529 59 R N 0.370 120.819 120.500 -0.085 0.000 2.546 59 R HA 0.454 4.794 4.340 0.000 0.000 0.266 59 R C -0.236 176.026 176.300 -0.064 0.000 1.086 59 R CA -0.392 55.639 56.100 -0.114 0.000 1.160 59 R CB 0.370 30.507 30.300 -0.272 0.000 1.138 59 R HN 0.201 nan 8.270 nan 0.000 0.567 60 D N 1.115 121.490 120.400 -0.040 0.000 2.401 60 D HA 0.040 4.680 4.640 0.000 0.000 0.254 60 D C -1.687 174.618 176.300 0.008 0.000 1.192 60 D CA -1.947 52.061 54.000 0.013 0.000 0.885 60 D CB 1.145 41.970 40.800 0.042 0.000 1.147 60 D HN 0.099 nan 8.370 nan 0.000 0.478 61 P HA -0.180 nan 4.420 nan 0.000 0.216 61 P C 1.047 178.354 177.300 0.011 0.000 1.154 61 P CA 1.459 64.582 63.100 0.039 0.000 0.865 61 P CB 0.155 31.898 31.700 0.072 0.000 0.789 62 R N -0.798 119.732 120.500 0.050 0.000 2.159 62 R HA -0.122 4.218 4.340 0.000 0.000 0.237 62 R C 1.485 177.838 176.300 0.089 0.000 1.131 62 R CA 1.279 57.410 56.100 0.052 0.000 0.982 62 R CB -0.661 29.724 30.300 0.141 0.000 0.868 62 R HN 0.281 nan 8.270 nan 0.000 0.453 63 D N 0.306 120.771 120.400 0.109 0.000 2.289 63 D HA 0.006 4.646 4.640 0.000 0.000 0.207 63 D C 1.732 178.117 176.300 0.140 0.000 0.966 63 D CA 0.818 54.955 54.000 0.229 0.000 0.868 63 D CB -0.028 40.873 40.800 0.169 0.000 0.943 63 D HN 0.195 nan 8.370 nan 0.000 0.514 64 A N 1.827 124.592 122.820 -0.092 0.000 1.892 64 A HA -0.307 4.013 4.320 0.000 0.000 0.218 64 A C 2.196 179.655 177.584 -0.208 0.000 1.188 64 A CA 2.289 54.151 52.037 -0.291 0.000 0.631 64 A CB -0.938 17.747 19.000 -0.525 0.000 0.822 64 A HN 0.414 nan 8.150 nan 0.000 0.447 65 Q N -1.309 118.365 119.800 -0.211 0.000 2.197 65 Q HA -0.282 4.058 4.340 0.000 0.000 0.207 65 Q C 1.757 177.609 176.000 -0.247 0.000 0.984 65 Q CA 1.927 57.580 55.803 -0.249 0.000 0.869 65 Q CB -0.711 27.796 28.738 -0.385 0.000 0.906 65 Q HN 0.804 nan 8.270 nan 0.000 0.426 66 H N -0.864 118.217 119.070 0.018 0.000 2.395 66 H HA -0.017 4.539 4.556 0.000 0.000 0.299 66 H C 1.618 176.912 175.328 -0.058 0.000 1.070 66 H CA 1.198 57.234 56.048 -0.019 0.000 1.356 66 H CB -0.183 29.575 29.762 -0.007 0.000 1.401 66 H HN 0.315 nan 8.280 nan 0.000 0.524 67 F N 1.261 121.167 119.950 -0.075 0.000 2.187 67 F HA -0.127 4.400 4.527 0.000 0.000 0.295 67 F C 2.843 178.540 175.800 -0.172 0.000 1.091 67 F CA 1.595 59.518 58.000 -0.129 0.000 1.308 67 F CB -0.592 38.312 39.000 -0.160 0.000 1.030 67 F HN 0.169 nan 8.300 nan 0.000 0.487 68 T N -2.328 112.225 114.554 -0.002 0.000 2.951 68 T HA -0.217 4.133 4.350 0.000 0.000 0.268 68 T C 1.838 176.509 174.700 -0.050 0.000 1.073 68 T CA 1.126 63.182 62.100 -0.074 0.000 1.134 68 T CB -0.599 68.256 68.868 -0.023 0.000 0.884 68 T HN 0.343 nan 8.240 nan 0.000 0.479 69 Q N 0.384 120.179 119.800 -0.007 0.000 2.291 69 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 69 Q C 1.831 177.802 176.000 -0.048 0.000 0.976 69 Q CA 0.872 56.693 55.803 0.030 0.000 0.875 69 Q CB -0.022 28.700 28.738 -0.026 0.000 0.927 69 Q HN 0.278 nan 8.270 nan 0.000 0.450 70 R N -0.652 119.758 120.500 -0.150 0.000 2.313 70 R HA 0.145 4.485 4.340 0.000 0.000 0.199 70 R C 1.539 177.823 176.300 -0.028 0.000 0.958 70 R CA 0.692 56.728 56.100 -0.108 0.000 1.047 70 R CB -0.360 29.845 30.300 -0.159 0.000 0.955 70 R HN 0.294 nan 8.270 nan 0.000 0.481 71 A N -0.871 121.879 122.820 -0.116 0.000 2.019 71 A HA -0.054 4.266 4.320 0.000 0.000 0.219 71 A C 0.762 178.346 177.584 -0.000 0.000 1.164 71 A CA 0.989 52.934 52.037 -0.154 0.000 0.644 71 A CB -0.063 18.625 19.000 -0.521 0.000 0.805 71 A HN 0.364 nan 8.150 nan 0.000 0.449 72 C N -3.814 115.555 119.300 0.115 0.000 3.171 72 C HA 0.594 5.054 4.460 0.000 0.000 0.336 72 C C 1.243 176.410 174.990 0.295 0.000 1.198 72 C CA -0.109 59.038 59.018 0.215 0.000 1.319 72 C CB 1.171 29.073 27.740 0.271 0.000 1.682 72 C HN 0.477 nan 8.230 nan 0.000 0.497 73 G N 1.973 110.884 108.800 0.186 0.000 3.044 73 G HA2 0.246 4.206 3.960 0.000 0.000 0.223 73 G HA3 0.246 4.206 3.960 0.000 0.000 0.223 73 G C 0.865 175.785 174.900 0.033 0.000 1.123 73 G CA 0.904 46.029 45.100 0.041 0.000 0.765 73 G HN 0.667 nan 8.290 nan 0.000 0.546 74 V N 0.867 120.845 119.914 0.107 0.000 2.341 74 V HA -0.078 4.042 4.120 0.000 0.000 0.240 74 V C 2.481 178.663 176.094 0.148 0.000 1.035 74 V CA 1.363 63.738 62.300 0.124 0.000 1.033 74 V CB -0.497 31.403 31.823 0.129 0.000 0.678 74 V HN 0.421 nan 8.190 nan 0.000 0.464 75 c N 1.761 120.460 118.600 0.165 0.000 2.511 75 c HA 0.105 4.676 4.570 0.000 0.000 0.300 75 c C 1.537 175.738 174.090 0.186 0.000 1.436 75 c CA -0.482 55.938 56.329 0.152 0.000 1.628 75 c CB -2.881 39.712 42.510 0.138 0.000 1.599 75 c HN 0.716 nan 8.230 nan 0.000 0.599 76 T N -1.529 113.147 114.554 0.204 0.000 2.826 76 T HA -0.120 4.230 4.350 0.000 0.000 0.301 76 T C 0.352 175.259 174.700 0.346 0.000 1.038 76 T CA 1.188 63.450 62.100 0.270 0.000 1.134 76 T CB 0.466 69.433 68.868 0.165 0.000 1.083 76 T HN 1.119 nan 8.240 nan 0.000 0.494 77 Y N 1.150 121.572 120.300 0.202 0.000 2.786 77 Y HA -0.409 4.142 4.550 0.000 0.000 0.482 77 Y C 1.707 177.653 175.900 0.077 0.000 1.231 77 Y CA 3.574 61.766 58.100 0.153 0.000 2.675 77 Y CB -2.079 36.484 38.460 0.171 0.000 0.944 77 Y HN 0.942 nan 8.280 nan 0.000 0.535 78 V N -0.102 119.696 119.914 -0.194 0.000 2.370 78 V HA -0.336 3.784 4.120 0.000 0.000 0.252 78 V C 2.217 178.036 176.094 -0.458 0.000 1.068 78 V CA 2.767 64.811 62.300 -0.427 0.000 1.061 78 V CB -0.994 30.673 31.823 -0.260 0.000 0.656 78 V HN 0.741 nan 8.190 nan 0.000 0.455 79 H N 0.602 119.577 119.070 -0.157 0.000 2.428 79 H HA 0.216 4.772 4.556 0.000 0.000 0.296 79 H C 2.499 177.715 175.328 -0.187 0.000 1.062 79 H CA 1.628 57.603 56.048 -0.123 0.000 1.350 79 H CB -0.178 29.647 29.762 0.106 0.000 1.403 79 H HN 0.629 nan 8.280 nan 0.000 0.533 80 A N 1.121 123.890 122.820 -0.084 0.000 1.968 80 A HA -0.087 4.233 4.320 0.000 0.000 0.217 80 A C 2.465 179.874 177.584 -0.292 0.000 1.169 80 A CA 0.886 52.833 52.037 -0.150 0.000 0.638 80 A CB -0.528 18.432 19.000 -0.067 0.000 0.812 80 A HN 0.271 nan 8.150 nan 0.000 0.446 81 L N -0.209 120.712 121.223 -0.502 0.000 2.005 81 L HA 0.030 4.370 4.340 0.000 0.000 0.207 81 L C 2.654 179.266 176.870 -0.430 0.000 1.072 81 L CA 2.256 56.765 54.840 -0.551 0.000 0.744 81 L CB -0.856 40.675 42.059 -0.879 0.000 0.895 81 L HN 0.294 nan 8.230 nan 0.000 0.433 82 A N -1.268 121.246 122.820 -0.509 0.000 1.908 82 A HA -0.215 4.105 4.320 0.000 0.000 0.218 82 A C 2.411 179.718 177.584 -0.461 0.000 1.181 82 A CA 2.192 53.878 52.037 -0.586 0.000 0.627 82 A CB -1.062 17.399 19.000 -0.897 0.000 0.818 82 A HN 0.556 nan 8.150 nan 0.000 0.445 83 S N -0.348 115.164 115.700 -0.313 0.000 2.368 83 S HA -0.087 4.383 4.470 0.000 0.000 0.224 83 S C 2.325 176.891 174.600 -0.056 0.000 1.029 83 S CA 1.316 59.569 58.200 0.088 0.000 0.988 83 S CB -0.245 63.056 63.200 0.169 0.000 0.838 83 S HN 0.635 nan 8.310 nan 0.000 0.462 84 S N 1.253 116.846 115.700 -0.179 0.000 2.368 84 S HA -0.023 4.447 4.470 0.000 0.000 0.225 84 S C 1.923 176.399 174.600 -0.207 0.000 1.030 84 S CA 0.895 58.968 58.200 -0.211 0.000 0.999 84 S CB -0.152 62.898 63.200 -0.251 0.000 0.844 84 S HN 0.428 nan 8.310 nan 0.000 0.459 85 R N 0.027 120.393 120.500 -0.225 0.000 2.120 85 R HA -0.072 4.268 4.340 0.000 0.000 0.234 85 R C 2.677 178.855 176.300 -0.202 0.000 1.123 85 R CA 1.262 57.226 56.100 -0.226 0.000 0.975 85 R CB -0.792 29.338 30.300 -0.284 0.000 0.866 85 R HN 0.507 nan 8.270 nan 0.000 0.446 86 C N 0.267 119.461 119.300 -0.176 0.000 2.453 86 C HA -0.027 4.433 4.460 0.000 0.000 0.277 86 C C 2.544 177.484 174.990 -0.084 0.000 1.262 86 C CA 0.554 59.489 59.018 -0.139 0.000 1.718 86 C CB -0.631 27.063 27.740 -0.076 0.000 2.031 86 C HN 0.259 nan 8.230 nan 0.000 0.480 87 V N 1.209 121.081 119.914 -0.069 0.000 2.667 87 V HA -0.088 4.032 4.120 0.000 0.000 0.252 87 V C 2.210 178.202 176.094 -0.169 0.000 1.065 87 V CA 2.232 64.476 62.300 -0.093 0.000 1.083 87 V CB -0.749 31.003 31.823 -0.118 0.000 0.692 87 V HN 0.497 nan 8.190 nan 0.000 0.468 88 D N 0.033 120.316 120.400 -0.195 0.000 2.178 88 D HA -0.162 4.478 4.640 0.000 0.000 0.201 88 D C 1.881 178.111 176.300 -0.117 0.000 0.980 88 D CA 1.395 55.277 54.000 -0.196 0.000 0.842 88 D CB -0.137 40.553 40.800 -0.183 0.000 0.948 88 D HN 0.449 nan 8.370 nan 0.000 0.472 89 D N -0.009 120.331 120.400 -0.101 0.000 2.085 89 D HA -0.016 4.624 4.640 0.000 0.000 0.199 89 D C 1.981 178.266 176.300 -0.026 0.000 0.981 89 D CA 1.584 55.547 54.000 -0.063 0.000 0.834 89 D CB -0.162 40.593 40.800 -0.075 0.000 0.992 89 D HN 0.053 nan 8.370 nan 0.000 0.457 90 A N -0.046 122.764 122.820 -0.016 0.000 1.940 90 A HA -0.138 4.182 4.320 0.000 0.000 0.219 90 A C 2.435 180.034 177.584 0.025 0.000 1.176 90 A CA 1.540 53.585 52.037 0.013 0.000 0.631 90 A CB -0.787 18.231 19.000 0.030 0.000 0.814 90 A HN 0.242 nan 8.150 nan 0.000 0.446 91 V N -0.793 119.127 119.914 0.010 0.000 2.871 91 V HA -0.078 4.042 4.120 0.000 0.000 0.256 91 V C 0.420 176.565 176.094 0.085 0.000 1.082 91 V CA 1.238 63.581 62.300 0.070 0.000 1.105 91 V CB -0.679 31.139 31.823 -0.009 0.000 0.713 91 V HN 0.607 nan 8.190 nan 0.000 0.473 92 K N -0.205 120.214 120.400 0.032 0.000 3.161 92 K HA -0.136 4.184 4.320 0.000 0.000 0.270 92 K C -0.475 176.153 176.600 0.046 0.000 1.115 92 K CA 0.651 56.957 56.287 0.033 0.000 0.789 92 K CB -2.039 30.487 32.500 0.043 0.000 1.256 92 K HN 0.374 nan 8.250 nan 0.000 0.492 93 V N 0.279 120.205 119.914 0.021 0.000 2.483 93 V HA 0.521 4.641 4.120 0.000 0.000 0.295 93 V C -0.105 175.988 176.094 -0.002 0.000 1.035 93 V CA -0.373 61.949 62.300 0.036 0.000 0.896 93 V CB 1.986 33.825 31.823 0.028 0.000 0.986 93 V HN 0.366 nan 8.190 nan 0.000 0.447 94 S N 7.427 123.137 115.700 0.017 0.000 2.488 94 S HA 0.432 4.902 4.470 0.000 0.000 0.310 94 S C -0.038 174.565 174.600 0.004 0.000 1.093 94 S CA -0.818 57.384 58.200 0.004 0.000 1.129 94 S CB -0.290 62.918 63.200 0.014 0.000 0.989 94 S HN 0.825 nan 8.310 nan 0.000 0.479 95 I N 3.539 124.097 120.570 -0.020 0.000 2.932 95 I HA 0.318 4.488 4.170 0.000 0.000 0.295 95 I C -1.998 174.117 176.117 -0.004 0.000 1.227 95 I CA -1.339 59.948 61.300 -0.022 0.000 1.429 95 I CB -0.036 37.932 38.000 -0.053 0.000 1.339 95 I HN 0.321 nan 8.210 nan 0.000 0.589 96 P HA 0.070 nan 4.420 nan 0.000 0.272 96 P C 0.426 177.730 177.300 0.008 0.000 1.240 96 P CA -0.127 62.982 63.100 0.016 0.000 0.791 96 P CB 0.917 32.634 31.700 0.029 0.000 0.978 97 A N 2.312 125.140 122.820 0.014 0.000 1.903 97 A HA -0.273 4.047 4.320 0.000 0.000 0.219 97 A C 1.961 179.548 177.584 0.005 0.000 1.191 97 A CA 2.197 54.240 52.037 0.010 0.000 0.638 97 A CB -1.418 17.592 19.000 0.017 0.000 0.823 97 A HN 0.555 nan 8.150 nan 0.000 0.451 98 N N 0.071 118.777 118.700 0.011 0.000 2.309 98 N HA -0.033 4.707 4.740 0.000 0.000 0.182 98 N C 1.764 177.272 175.510 -0.003 0.000 1.018 98 N CA 1.380 54.434 53.050 0.006 0.000 0.876 98 N CB -0.540 37.958 38.487 0.018 0.000 0.972 98 N HN 0.514 nan 8.380 nan 0.000 0.434 99 A N 1.231 124.046 122.820 -0.008 0.000 1.873 99 A HA -0.123 4.197 4.320 0.000 0.000 0.215 99 A C 2.252 179.836 177.584 0.000 0.000 1.186 99 A CA 1.413 53.443 52.037 -0.012 0.000 0.616 99 A CB -0.481 18.497 19.000 -0.035 0.000 0.823 99 A HN 0.302 nan 8.150 nan 0.000 0.442 100 R N -0.573 119.921 120.500 -0.011 0.000 2.083 100 R HA -0.128 4.212 4.340 0.000 0.000 0.237 100 R C 2.120 178.405 176.300 -0.024 0.000 1.137 100 R CA 2.108 58.199 56.100 -0.015 0.000 0.951 100 R CB -0.418 29.872 30.300 -0.018 0.000 0.851 100 R HN 0.503 nan 8.270 nan 0.000 0.434 101 M N 0.044 119.624 119.600 -0.033 0.000 2.108 101 M HA -0.198 4.282 4.480 0.000 0.000 0.261 101 M C 2.577 178.847 176.300 -0.051 0.000 1.066 101 M CA 1.963 57.228 55.300 -0.059 0.000 1.107 101 M CB -0.241 32.338 32.600 -0.034 0.000 1.356 101 M HN 0.332 nan 8.290 nan 0.000 0.406 102 M N -0.318 119.274 119.600 -0.013 0.000 2.200 102 M HA -0.150 4.330 4.480 0.000 0.000 0.265 102 M C 2.129 178.481 176.300 0.087 0.000 1.066 102 M CA 1.656 56.953 55.300 -0.005 0.000 1.127 102 M CB -0.008 32.616 32.600 0.040 0.000 1.379 102 M HN 0.092 nan 8.290 nan 0.000 0.420 103 R N -0.129 120.469 120.500 0.164 0.000 2.090 103 R HA -0.045 4.295 4.340 0.000 0.000 0.228 103 R C 1.716 178.165 176.300 0.248 0.000 1.110 103 R CA 1.857 58.136 56.100 0.298 0.000 0.973 103 R CB -0.410 29.998 30.300 0.180 0.000 0.869 103 R HN 0.584 nan 8.270 nan 0.000 0.440 104 N N 0.233 118.987 118.700 0.090 0.000 2.270 104 N HA -0.080 4.660 4.740 0.000 0.000 0.181 104 N C 1.716 177.235 175.510 0.016 0.000 1.016 104 N CA 0.541 53.623 53.050 0.054 0.000 0.870 104 N CB 0.076 38.510 38.487 -0.087 0.000 0.979 104 N HN 0.119 nan 8.380 nan 0.000 0.431 105 L N 0.662 121.855 121.223 -0.050 0.000 2.056 105 L HA -0.106 4.234 4.340 0.000 0.000 0.207 105 L C 2.149 179.026 176.870 0.012 0.000 1.078 105 L CA 0.753 55.577 54.840 -0.027 0.000 0.749 105 L CB -0.215 41.814 42.059 -0.050 0.000 0.901 105 L HN 0.051 nan 8.230 nan 0.000 0.433 106 V N -0.454 119.405 119.914 -0.092 0.000 2.343 106 V HA -0.334 3.786 4.120 0.000 0.000 0.247 106 V C 2.411 178.513 176.094 0.013 0.000 1.051 106 V CA 1.881 64.039 62.300 -0.236 0.000 1.036 106 V CB -0.437 30.959 31.823 -0.713 0.000 0.654 106 V HN 0.460 nan 8.190 nan 0.000 0.451 107 M N 1.133 120.905 119.600 0.286 0.000 2.159 107 M HA -0.071 4.409 4.480 0.000 0.000 0.263 107 M C 1.988 178.566 176.300 0.463 0.000 1.063 107 M CA 2.128 57.722 55.300 0.489 0.000 1.110 107 M CB -0.726 32.156 32.600 0.471 0.000 1.374 107 M HN 0.242 nan 8.290 nan 0.000 0.411 108 A N -1.251 121.764 122.820 0.326 0.000 1.898 108 A HA -0.103 4.217 4.320 0.000 0.000 0.216 108 A C 2.272 179.994 177.584 0.230 0.000 1.181 108 A CA 2.044 54.193 52.037 0.187 0.000 0.620 108 A CB -1.122 17.881 19.000 0.004 0.000 0.819 108 A HN 0.563 nan 8.150 nan 0.000 0.442 109 S N -0.662 115.162 115.700 0.208 0.000 2.383 109 S HA -0.198 4.272 4.470 0.000 0.000 0.229 109 S C 2.158 176.878 174.600 0.199 0.000 1.030 109 S CA 1.690 60.000 58.200 0.183 0.000 1.002 109 S CB -0.253 63.047 63.200 0.167 0.000 0.829 109 S HN 0.687 nan 8.310 nan 0.000 0.467 110 Q N 0.327 120.268 119.800 0.234 0.000 2.079 110 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 110 Q C 1.622 177.768 176.000 0.244 0.000 0.974 110 Q CA 1.652 57.603 55.803 0.246 0.000 0.840 110 Q CB -0.650 28.265 28.738 0.296 0.000 0.898 110 Q HN 0.577 nan 8.270 nan 0.000 0.430 111 Y N -0.412 119.938 120.300 0.084 0.000 2.128 111 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 111 Y C 1.893 177.728 175.900 -0.109 0.000 1.154 111 Y CA 1.306 59.350 58.100 -0.093 0.000 1.149 111 Y CB -0.428 38.085 38.460 0.088 0.000 0.976 111 Y HN 0.160 nan 8.280 nan 0.000 0.505 112 L N -0.511 120.855 121.223 0.239 0.000 1.956 112 L HA -0.302 4.038 4.340 0.000 0.000 0.216 112 L C 2.577 179.553 176.870 0.177 0.000 1.073 112 L CA 2.246 57.206 54.840 0.200 0.000 0.762 112 L CB -1.629 40.531 42.059 0.168 0.000 0.889 112 L HN 0.389 nan 8.230 nan 0.000 0.433 113 H N -0.958 118.167 119.070 0.091 0.000 2.319 113 H HA -0.186 4.370 4.556 0.000 0.000 0.299 113 H C 1.891 177.272 175.328 0.088 0.000 1.092 113 H CA 1.936 58.029 56.048 0.076 0.000 1.302 113 H CB 0.129 29.927 29.762 0.061 0.000 1.373 113 H HN 0.351 nan 8.280 nan 0.000 0.497 114 D N -0.100 120.368 120.400 0.114 0.000 2.084 114 D HA -0.141 4.499 4.640 0.000 0.000 0.194 114 D C 2.057 178.451 176.300 0.156 0.000 0.990 114 D CA 1.276 55.328 54.000 0.086 0.000 0.826 114 D CB -0.354 40.477 40.800 0.053 0.000 0.971 114 D HN 0.642 nan 8.370 nan 0.000 0.453 115 H N -0.982 118.153 119.070 0.108 0.000 2.495 115 H HA -0.037 4.519 4.556 0.000 0.000 0.287 115 H C 1.908 177.208 175.328 -0.047 0.000 1.033 115 H CA -0.188 55.937 56.048 0.128 0.000 1.307 115 H CB 0.441 30.345 29.762 0.237 0.000 1.401 115 H HN 0.074 nan 8.280 nan 0.000 0.555 116 L N 0.170 121.394 121.223 0.003 0.000 2.023 116 L HA -0.135 4.205 4.340 0.000 0.000 0.205 116 L C 2.339 179.180 176.870 -0.048 0.000 1.073 116 L CA 1.089 55.855 54.840 -0.123 0.000 0.745 116 L CB -0.400 41.655 42.059 -0.008 0.000 0.900 116 L HN 0.069 nan 8.230 nan 0.000 0.435 117 V N -0.495 119.357 119.914 -0.103 0.000 2.287 117 V HA -0.357 3.763 4.120 0.000 0.000 0.248 117 V C 2.589 178.649 176.094 -0.056 0.000 1.053 117 V CA 2.088 64.331 62.300 -0.096 0.000 1.027 117 V CB -0.996 30.775 31.823 -0.086 0.000 0.646 117 V HN 0.622 nan 8.190 nan 0.000 0.447 118 H N -0.748 118.319 119.070 -0.006 0.000 2.321 118 H HA -0.233 4.324 4.556 0.000 0.000 0.300 118 H C 2.286 177.633 175.328 0.031 0.000 1.087 118 H CA 2.422 58.491 56.048 0.035 0.000 1.319 118 H CB -0.165 29.653 29.762 0.094 0.000 1.379 118 H HN 0.438 nan 8.280 nan 0.000 0.501 119 F N 0.725 120.518 119.950 -0.262 0.000 2.102 119 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 119 F C 1.860 177.402 175.800 -0.431 0.000 1.105 119 F CA 1.582 59.369 58.000 -0.355 0.000 1.239 119 F CB -0.716 38.027 39.000 -0.428 0.000 0.991 119 F HN 0.081 nan 8.300 nan 0.000 0.474 120 Y N -0.649 119.449 120.300 -0.336 0.000 2.176 120 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 120 Y C 2.764 178.489 175.900 -0.292 0.000 1.122 120 Y CA 1.765 59.621 58.100 -0.408 0.000 1.128 120 Y CB -0.774 37.345 38.460 -0.568 0.000 1.005 120 Y HN 0.059 nan 8.280 nan 0.000 0.509 121 H N -1.585 117.455 119.070 -0.050 0.000 2.512 121 H HA 0.046 4.602 4.556 0.000 0.000 0.279 121 H C 1.597 176.899 175.328 -0.043 0.000 0.999 121 H CA 0.869 56.855 56.048 -0.104 0.000 1.283 121 H CB 0.081 29.721 29.762 -0.203 0.000 1.421 121 H HN 0.283 nan 8.280 nan 0.000 0.554 122 L N -1.378 119.792 121.223 -0.088 0.000 2.445 122 L HA 0.088 4.428 4.340 0.000 0.000 0.207 122 L C 2.307 178.950 176.870 -0.378 0.000 1.053 122 L CA 1.124 55.823 54.840 -0.236 0.000 0.841 122 L CB -0.479 41.448 42.059 -0.220 0.000 1.074 122 L HN 0.251 nan 8.230 nan 0.000 0.479 123 H N -1.443 117.299 119.070 -0.548 0.000 2.406 123 H HA 0.117 4.673 4.556 0.000 0.000 0.304 123 H C 2.114 177.318 175.328 -0.208 0.000 1.042 123 H CA 0.653 56.481 56.048 -0.366 0.000 1.360 123 H CB 0.626 30.190 29.762 -0.330 0.000 1.448 123 H HN 0.229 nan 8.280 nan 0.000 0.553 124 A N 1.433 124.094 122.820 -0.264 0.000 1.944 124 A HA -0.253 4.067 4.320 0.000 0.000 0.222 124 A C 2.028 179.591 177.584 -0.035 0.000 1.237 124 A CA 1.768 53.644 52.037 -0.269 0.000 0.668 124 A CB -0.951 17.867 19.000 -0.305 0.000 0.830 124 A HN 0.370 nan 8.150 nan 0.000 0.471 125 L N -0.018 121.240 121.223 0.059 0.000 2.556 125 L HA -0.155 4.186 4.340 0.000 0.000 0.230 125 L C 1.156 178.113 176.870 0.144 0.000 1.163 125 L CA 1.765 56.706 54.840 0.169 0.000 0.819 125 L CB -1.077 41.141 42.059 0.265 0.000 0.939 125 L HN 0.385 nan 8.230 nan 0.000 0.452 126 D N -2.720 117.608 120.400 -0.119 0.000 2.305 126 D HA -0.105 4.535 4.640 0.000 0.000 0.206 126 D C 1.752 177.359 176.300 -1.155 0.000 0.974 126 D CA 0.741 54.419 54.000 -0.537 0.000 0.871 126 D CB 0.020 40.410 40.800 -0.683 0.000 0.947 126 D HN 0.398 nan 8.370 nan 0.000 0.516 127 W N 0.154 121.096 121.300 -0.597 0.000 2.968 127 W HA 0.236 4.896 4.660 -0.000 0.000 0.253 127 W C 0.371 176.733 176.519 -0.262 0.000 1.150 127 W CA -0.174 56.734 57.345 -0.729 0.000 1.463 127 W CB 0.033 29.010 29.460 -0.806 0.000 0.906 127 W HN -0.372 nan 8.180 nan 0.000 0.650 128 V N 2.556 122.503 119.914 0.054 0.000 2.509 128 V HA 0.166 4.286 4.120 0.000 0.000 0.284 128 V C -0.357 175.638 176.094 -0.165 0.000 1.047 128 V CA -0.486 61.812 62.300 -0.003 0.000 0.952 128 V CB 1.379 33.155 31.823 -0.077 0.000 0.988 128 V HN -0.096 nan 8.190 nan 0.000 0.469 129 D N 3.517 123.714 120.400 -0.337 0.000 2.467 129 D HA 0.233 4.873 4.640 0.000 0.000 0.220 129 D C 0.814 176.581 176.300 -0.889 0.000 1.103 129 D CA -0.214 53.239 54.000 -0.912 0.000 0.886 129 D CB 1.834 42.379 40.800 -0.425 0.000 1.025 129 D HN 0.250 nan 8.370 nan 0.000 0.514 130 V N 3.293 122.460 119.914 -1.246 0.000 2.490 130 V HA -0.251 3.869 4.120 0.000 0.000 0.250 130 V C 2.498 178.322 176.094 -0.450 0.000 1.061 130 V CA 2.394 64.266 62.300 -0.713 0.000 1.064 130 V CB -0.770 30.562 31.823 -0.819 0.000 0.670 130 V HN 0.679 nan 8.190 nan 0.000 0.461 131 T N -0.907 113.425 114.554 -0.371 0.000 2.915 131 T HA -0.059 4.291 4.350 0.000 0.000 0.269 131 T C 1.818 176.434 174.700 -0.140 0.000 1.071 131 T CA 1.201 63.214 62.100 -0.144 0.000 1.132 131 T CB -0.368 68.506 68.868 0.009 0.000 0.878 131 T HN 0.489 nan 8.240 nan 0.000 0.479 132 A N 1.132 123.835 122.820 -0.194 0.000 2.167 132 A HA 0.623 4.943 4.320 0.000 0.000 0.214 132 A C 2.535 180.042 177.584 -0.128 0.000 1.151 132 A CA 0.877 52.833 52.037 -0.135 0.000 0.735 132 A CB -0.847 18.074 19.000 -0.132 0.000 0.802 132 A HN 0.621 nan 8.150 nan 0.000 0.467 133 A N -0.364 122.359 122.820 -0.161 0.000 2.119 133 A HA 0.116 4.437 4.320 0.000 0.000 0.217 133 A C 1.914 179.444 177.584 -0.090 0.000 1.153 133 A CA 0.848 52.806 52.037 -0.132 0.000 0.692 133 A CB -0.399 18.505 19.000 -0.160 0.000 0.799 133 A HN 0.471 nan 8.150 nan 0.000 0.458 134 L N -0.935 120.239 121.223 -0.081 0.000 2.291 134 L HA -0.092 4.249 4.340 0.000 0.000 0.214 134 L C 2.132 178.979 176.870 -0.038 0.000 1.120 134 L CA 1.055 55.866 54.840 -0.048 0.000 0.799 134 L CB -0.195 41.842 42.059 -0.036 0.000 0.925 134 L HN 0.371 nan 8.230 nan 0.000 0.446 135 K N 0.019 120.391 120.400 -0.046 0.000 2.361 135 K HA 0.160 4.480 4.320 0.000 0.000 0.196 135 K C 0.837 177.416 176.600 -0.034 0.000 1.039 135 K CA 0.085 56.351 56.287 -0.035 0.000 1.001 135 K CB 0.246 32.724 32.500 -0.036 0.000 0.795 135 K HN 0.136 nan 8.250 nan 0.000 0.495 136 A N 2.376 125.171 122.820 -0.043 0.000 2.371 136 A HA 0.056 4.377 4.320 0.000 0.000 0.257 136 A C -0.612 176.956 177.584 -0.028 0.000 1.089 136 A CA -0.340 51.674 52.037 -0.038 0.000 0.794 136 A CB 0.292 19.262 19.000 -0.050 0.000 1.029 136 A HN 0.180 nan 8.150 nan 0.000 0.488 137 D N 2.056 122.443 120.400 -0.021 0.000 2.277 137 D HA 0.409 5.049 4.640 0.000 0.000 0.249 137 D C -1.858 174.434 176.300 -0.015 0.000 1.134 137 D CA -1.580 52.411 54.000 -0.015 0.000 0.863 137 D CB 1.255 42.049 40.800 -0.010 0.000 1.143 137 D HN 0.115 nan 8.370 nan 0.000 0.458 138 P HA -0.154 nan 4.420 nan 0.000 0.216 138 P C 0.834 178.130 177.300 -0.007 0.000 1.153 138 P CA 0.965 64.058 63.100 -0.012 0.000 0.858 138 P CB 0.174 31.868 31.700 -0.009 0.000 0.789 139 N N -0.257 118.440 118.700 -0.004 0.000 2.120 139 N HA -0.178 4.562 4.740 0.000 0.000 0.188 139 N C 1.657 177.166 175.510 -0.000 0.000 1.024 139 N CA 1.310 54.359 53.050 -0.001 0.000 0.852 139 N CB -0.568 37.919 38.487 -0.000 0.000 1.003 139 N HN 0.148 nan 8.380 nan 0.000 0.424 140 K N 1.559 121.957 120.400 -0.002 0.000 2.097 140 K HA 0.100 4.420 4.320 0.000 0.000 0.205 140 K C 1.781 178.381 176.600 -0.000 0.000 1.050 140 K CA 1.259 57.546 56.287 -0.000 0.000 0.938 140 K CB -0.498 32.001 32.500 -0.002 0.000 0.718 140 K HN 0.067 nan 8.250 nan 0.000 0.442 141 A N 0.917 123.733 122.820 -0.007 0.000 1.877 141 A HA 0.014 4.334 4.320 0.000 0.000 0.216 141 A C 2.453 180.036 177.584 -0.003 0.000 1.186 141 A CA 2.009 54.039 52.037 -0.011 0.000 0.620 141 A CB -1.242 17.744 19.000 -0.025 0.000 0.822 141 A HN 0.453 nan 8.150 nan 0.000 0.443 142 A N -0.532 122.287 122.820 -0.001 0.000 2.024 142 A HA -0.183 4.137 4.320 0.000 0.000 0.220 142 A C 2.110 179.701 177.584 0.012 0.000 1.164 142 A CA 2.044 54.085 52.037 0.006 0.000 0.643 142 A CB -0.416 18.588 19.000 0.007 0.000 0.806 142 A HN 0.573 nan 8.150 nan 0.000 0.451 143 K N -0.585 119.821 120.400 0.010 0.000 2.062 143 K HA 0.037 4.357 4.320 0.000 0.000 0.205 143 K C 1.950 178.560 176.600 0.017 0.000 1.051 143 K CA 1.016 57.310 56.287 0.012 0.000 0.941 143 K CB -0.240 32.266 32.500 0.010 0.000 0.719 143 K HN 0.478 nan 8.250 nan 0.000 0.440 144 L N 0.494 121.729 121.223 0.020 0.000 2.046 144 L HA -0.152 4.188 4.340 0.000 0.000 0.208 144 L C 2.359 179.250 176.870 0.034 0.000 1.077 144 L CA 1.459 56.318 54.840 0.031 0.000 0.747 144 L CB -0.410 41.672 42.059 0.039 0.000 0.896 144 L HN 0.282 nan 8.230 nan 0.000 0.432 145 A N -0.298 122.540 122.820 0.029 0.000 1.933 145 A HA -0.191 4.129 4.320 0.000 0.000 0.218 145 A C 2.338 179.944 177.584 0.037 0.000 1.175 145 A CA 1.660 53.721 52.037 0.039 0.000 0.628 145 A CB -0.722 18.298 19.000 0.034 0.000 0.814 145 A HN 0.536 nan 8.150 nan 0.000 0.444 146 A N -0.211 122.625 122.820 0.026 0.000 2.119 146 A HA 0.044 4.364 4.320 0.000 0.000 0.217 146 A C 2.356 179.949 177.584 0.013 0.000 1.153 146 A CA 1.954 54.003 52.037 0.019 0.000 0.692 146 A CB -0.550 18.459 19.000 0.015 0.000 0.799 146 A HN 0.929 nan 8.150 nan 0.000 0.458 147 S N -0.229 115.480 115.700 0.015 0.000 2.475 147 S HA 0.037 4.507 4.470 0.000 0.000 0.224 147 S C 1.734 176.338 174.600 0.006 0.000 1.042 147 S CA 0.681 58.886 58.200 0.009 0.000 0.935 147 S CB -0.538 62.669 63.200 0.011 0.000 0.801 147 S HN 0.801 nan 8.310 nan 0.000 0.509 148 I N -1.549 119.030 120.570 0.016 0.000 3.708 148 I HA 0.460 4.630 4.170 0.000 0.000 0.302 148 I C -0.357 175.765 176.117 0.007 0.000 1.255 148 I CA -0.165 61.142 61.300 0.012 0.000 1.362 148 I CB 0.058 38.077 38.000 0.032 0.000 1.100 148 I HN -0.031 nan 8.210 nan 0.000 0.434 149 D N 1.262 121.674 120.400 0.019 0.000 2.525 149 D HA 0.382 5.022 4.640 0.000 0.000 0.249 149 D C -0.370 175.929 176.300 -0.001 0.000 1.072 149 D CA -0.295 53.713 54.000 0.012 0.000 1.067 149 D CB 1.500 42.332 40.800 0.053 0.000 1.282 149 D HN -0.039 nan 8.370 nan 0.000 0.587 150 T N 0.314 114.858 114.554 -0.017 0.000 2.926 150 T HA 0.425 4.775 4.350 0.000 0.000 0.307 150 T C 0.146 174.845 174.700 -0.002 0.000 1.059 150 T CA -0.440 61.648 62.100 -0.020 0.000 1.122 150 T CB 0.586 69.432 68.868 -0.036 0.000 0.972 150 T HN 0.385 nan 8.240 nan 0.000 0.545 151 A N 4.178 126.997 122.820 -0.001 0.000 2.438 151 A HA 0.429 4.749 4.320 0.000 0.000 0.280 151 A C 0.525 178.117 177.584 0.013 0.000 1.160 151 A CA -0.398 51.644 52.037 0.009 0.000 0.821 151 A CB -0.206 18.796 19.000 0.004 0.000 1.101 151 A HN 0.826 nan 8.150 nan 0.000 0.515 152 R N 1.699 122.216 120.500 0.027 0.000 2.686 152 R HA 0.508 4.848 4.340 0.000 0.000 0.283 152 R C 0.733 177.057 176.300 0.041 0.000 0.978 152 R CA -0.134 55.986 56.100 0.033 0.000 0.897 152 R CB 0.995 31.320 30.300 0.042 0.000 1.192 152 R HN 0.532 nan 8.270 nan 0.000 0.457 153 T N 0.133 114.707 114.554 0.034 0.000 2.881 153 T HA -0.108 4.242 4.350 0.000 0.000 0.270 153 T C 1.768 176.495 174.700 0.045 0.000 1.068 153 T CA 1.753 63.872 62.100 0.032 0.000 1.131 153 T CB -0.386 68.496 68.868 0.023 0.000 0.871 153 T HN 0.770 nan 8.240 nan 0.000 0.479 154 G N 0.582 109.421 108.800 0.065 0.000 2.471 154 G HA2 -0.077 3.884 3.960 0.000 0.000 0.219 154 G HA3 -0.077 3.884 3.960 0.000 0.000 0.219 154 G C 1.378 176.344 174.900 0.111 0.000 1.125 154 G CA 0.322 45.477 45.100 0.092 0.000 0.775 154 G HN 0.677 nan 8.290 nan 0.000 0.548 155 N N 0.501 119.264 118.700 0.105 0.000 2.295 155 N HA 0.112 4.852 4.740 0.000 0.000 0.221 155 N C 0.605 176.141 175.510 0.044 0.000 1.129 155 N CA -0.235 52.868 53.050 0.088 0.000 0.836 155 N CB 0.419 38.969 38.487 0.106 0.000 1.040 155 N HN 0.321 nan 8.380 nan 0.000 0.494 156 S N 0.455 116.177 115.700 0.037 0.000 2.608 156 S HA 0.020 4.491 4.470 0.000 0.000 0.261 156 S C 1.470 176.078 174.600 0.014 0.000 1.314 156 S CA -0.670 57.544 58.200 0.022 0.000 0.992 156 S CB 1.061 64.273 63.200 0.020 0.000 0.935 156 S HN 0.304 nan 8.310 nan 0.000 0.564 157 E N 1.540 121.745 120.200 0.009 0.000 2.077 157 E HA -0.287 4.063 4.350 0.000 0.000 0.193 157 E C 1.750 178.352 176.600 0.004 0.000 0.989 157 E CA 1.566 57.969 56.400 0.005 0.000 0.800 157 E CB -0.486 29.217 29.700 0.004 0.000 0.746 157 E HN 0.911 nan 8.360 nan 0.000 0.452 158 K N 0.922 121.326 120.400 0.007 0.000 2.155 158 K HA 0.136 4.456 4.320 0.000 0.000 0.203 158 K C 2.283 178.888 176.600 0.008 0.000 1.052 158 K CA 0.966 57.257 56.287 0.007 0.000 0.948 158 K CB -0.090 32.415 32.500 0.007 0.000 0.728 158 K HN 0.124 nan 8.250 nan 0.000 0.448 159 A N 2.242 125.069 122.820 0.011 0.000 1.872 159 A HA 0.017 4.337 4.320 0.000 0.000 0.214 159 A C 2.241 179.830 177.584 0.009 0.000 1.187 159 A CA 0.923 52.969 52.037 0.014 0.000 0.614 159 A CB -0.630 18.385 19.000 0.026 0.000 0.826 159 A HN 0.244 nan 8.150 nan 0.000 0.442 160 L N -0.614 120.611 121.223 0.004 0.000 2.046 160 L HA -0.188 4.152 4.340 0.000 0.000 0.208 160 L C 2.679 179.544 176.870 -0.009 0.000 1.077 160 L CA 1.570 56.404 54.840 -0.010 0.000 0.747 160 L CB -0.546 41.503 42.059 -0.018 0.000 0.896 160 L HN 0.353 nan 8.230 nan 0.000 0.432 161 K N 0.656 121.054 120.400 -0.004 0.000 2.032 161 K HA -0.208 4.112 4.320 0.000 0.000 0.209 161 K C 2.107 178.708 176.600 0.002 0.000 1.048 161 K CA 1.749 58.035 56.287 -0.002 0.000 0.927 161 K CB -0.154 32.346 32.500 0.001 0.000 0.712 161 K HN 0.290 nan 8.250 nan 0.000 0.441 162 A N 0.640 123.462 122.820 0.005 0.000 1.933 162 A HA -0.111 4.209 4.320 0.000 0.000 0.218 162 A C 2.382 179.972 177.584 0.009 0.000 1.175 162 A CA 1.584 53.626 52.037 0.008 0.000 0.628 162 A CB -0.543 18.462 19.000 0.008 0.000 0.814 162 A HN 0.145 nan 8.150 nan 0.000 0.444 163 V N -0.091 119.825 119.914 0.004 0.000 2.261 163 V HA -0.322 3.798 4.120 0.000 0.000 0.246 163 V C 2.720 178.814 176.094 -0.001 0.000 1.047 163 V CA 2.321 64.622 62.300 0.002 0.000 1.015 163 V CB -0.820 31.000 31.823 -0.005 0.000 0.642 163 V HN 0.775 nan 8.190 nan 0.000 0.446 164 Q N -0.447 119.348 119.800 -0.008 0.000 2.170 164 Q HA -0.259 4.081 4.340 0.000 0.000 0.203 164 Q C 1.794 177.800 176.000 0.009 0.000 0.976 164 Q CA 1.929 57.726 55.803 -0.010 0.000 0.858 164 Q CB -0.079 28.650 28.738 -0.016 0.000 0.907 164 Q HN 0.630 nan 8.270 nan 0.000 0.433 165 D N -0.105 120.304 120.400 0.015 0.000 2.224 165 D HA -0.082 4.558 4.640 0.000 0.000 0.205 165 D C 1.471 177.797 176.300 0.044 0.000 0.965 165 D CA 0.822 54.837 54.000 0.026 0.000 0.852 165 D CB 0.062 40.875 40.800 0.021 0.000 0.947 165 D HN 0.203 nan 8.370 nan 0.000 0.494 166 K N 0.243 120.669 120.400 0.044 0.000 2.044 166 K HA 0.014 4.334 4.320 0.000 0.000 0.204 166 K C 2.025 178.688 176.600 0.105 0.000 1.049 166 K CA 0.283 56.608 56.287 0.063 0.000 0.945 166 K CB 0.040 32.562 32.500 0.037 0.000 0.724 166 K HN 0.032 nan 8.250 nan 0.000 0.440 167 L N 1.344 122.614 121.223 0.079 0.000 2.027 167 L HA -0.194 4.146 4.340 0.000 0.000 0.206 167 L C 2.242 179.220 176.870 0.180 0.000 1.074 167 L CA 1.711 56.622 54.840 0.118 0.000 0.745 167 L CB -0.413 41.659 42.059 0.021 0.000 0.898 167 L HN 0.228 nan 8.230 nan 0.000 0.433 168 K N -0.334 120.125 120.400 0.098 0.000 2.009 168 K HA -0.215 4.105 4.320 0.000 0.000 0.210 168 K C 2.066 178.720 176.600 0.091 0.000 1.049 168 K CA 1.704 58.036 56.287 0.075 0.000 0.929 168 K CB -0.122 32.403 32.500 0.041 0.000 0.714 168 K HN 0.446 nan 8.250 nan 0.000 0.440 169 A N 0.898 123.780 122.820 0.104 0.000 1.865 169 A HA -0.216 4.104 4.320 0.000 0.000 0.217 169 A C 2.023 179.682 177.584 0.125 0.000 1.191 169 A CA 1.714 53.809 52.037 0.097 0.000 0.623 169 A CB -0.989 18.071 19.000 0.100 0.000 0.826 169 A HN 0.512 nan 8.150 nan 0.000 0.444 170 F N 0.947 120.922 119.950 0.043 0.000 2.065 170 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 170 F C 2.248 178.086 175.800 0.064 0.000 1.112 170 F CA 2.315 60.352 58.000 0.062 0.000 1.212 170 F CB -0.619 38.436 39.000 0.092 0.000 0.975 170 F HN 0.033 nan 8.300 nan 0.000 0.476 171 V N 0.575 120.512 119.914 0.038 0.000 2.287 171 V HA -0.262 3.858 4.120 0.000 0.000 0.248 171 V C 2.079 178.110 176.094 -0.106 0.000 1.053 171 V CA 2.166 64.419 62.300 -0.078 0.000 1.027 171 V CB -0.747 31.113 31.823 0.062 0.000 0.646 171 V HN 0.294 nan 8.190 nan 0.000 0.447 172 E N 0.543 120.721 120.200 -0.037 0.000 2.533 172 E HA -0.065 4.285 4.350 0.000 0.000 0.201 172 E C 2.168 178.735 176.600 -0.055 0.000 1.097 172 E CA 0.958 57.337 56.400 -0.034 0.000 0.887 172 E CB -0.177 29.520 29.700 -0.004 0.000 0.855 172 E HN 0.789 nan 8.360 nan 0.000 0.540 173 S N -1.418 114.217 115.700 -0.108 0.000 2.486 173 S HA 0.171 4.641 4.470 0.000 0.000 0.220 173 S C 1.728 176.253 174.600 -0.125 0.000 1.011 173 S CA 0.701 58.838 58.200 -0.106 0.000 0.921 173 S CB 0.415 63.535 63.200 -0.133 0.000 0.785 173 S HN 0.257 nan 8.310 nan 0.000 0.517 174 G N 0.937 109.638 108.800 -0.165 0.000 2.225 174 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 174 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 174 G C 0.137 174.941 174.900 -0.160 0.000 0.988 174 G CA 0.289 45.310 45.100 -0.131 0.000 0.625 174 G HN 0.583 nan 8.290 nan 0.000 0.527 175 Q N 0.331 119.989 119.800 -0.238 0.000 2.901 175 Q HA 0.503 4.843 4.340 0.000 0.000 0.265 175 Q C 1.401 177.164 176.000 -0.396 0.000 1.263 175 Q CA -0.685 54.988 55.803 -0.217 0.000 1.088 175 Q CB 0.433 29.090 28.738 -0.136 0.000 1.339 175 Q HN 0.288 nan 8.270 nan 0.000 0.546 176 L N 0.554 121.603 121.223 -0.289 0.000 2.261 176 L HA -0.175 4.165 4.340 0.000 0.000 0.216 176 L C 1.526 178.515 176.870 0.199 0.000 1.114 176 L CA 1.961 56.710 54.840 -0.151 0.000 0.777 176 L CB -1.034 41.044 42.059 0.031 0.000 0.910 176 L HN 0.789 nan 8.230 nan 0.000 0.440 177 G N 0.588 109.448 108.800 0.100 0.000 2.629 177 G HA2 -0.440 3.520 3.960 0.000 0.000 0.313 177 G HA3 -0.440 3.520 3.960 0.000 0.000 0.313 177 G C 1.156 176.056 174.900 0.000 0.000 1.217 177 G CA 0.709 45.871 45.100 0.104 0.000 0.994 177 G HN 0.529 nan 8.290 nan 0.000 0.549 178 I N -1.922 118.554 120.570 -0.157 0.000 2.916 178 I HA 0.194 4.364 4.170 0.000 0.000 0.267 178 I C 2.142 178.091 176.117 -0.279 0.000 1.263 178 I CA 1.717 62.847 61.300 -0.283 0.000 1.471 178 I CB -0.377 37.387 38.000 -0.394 0.000 1.089 178 I HN 0.176 nan 8.210 nan 0.000 0.468 179 F N 1.640 121.657 119.950 0.112 0.000 2.765 179 F HA 0.196 4.723 4.527 0.000 0.000 0.302 179 F C 1.244 177.021 175.800 -0.037 0.000 1.111 179 F CA -0.380 57.650 58.000 0.049 0.000 1.359 179 F CB -1.063 38.048 39.000 0.185 0.000 1.097 179 F HN -0.121 nan 8.300 nan 0.000 0.577 180 T N 2.602 117.212 114.554 0.093 0.000 2.871 180 T HA -0.038 4.312 4.350 0.000 0.000 0.296 180 T C 0.713 175.410 174.700 -0.006 0.000 0.998 180 T CA 0.362 62.483 62.100 0.035 0.000 1.162 180 T CB -0.029 68.848 68.868 0.015 0.000 0.947 180 T HN 0.292 nan 8.240 nan 0.000 0.536 181 N N -0.437 118.254 118.700 -0.015 0.000 2.863 181 N HA -0.172 4.568 4.740 0.000 0.000 0.245 181 N C 0.269 175.748 175.510 -0.052 0.000 1.001 181 N CA 0.930 53.973 53.050 -0.011 0.000 0.901 181 N CB -1.643 36.858 38.487 0.024 0.000 1.124 181 N HN 0.936 nan 8.380 nan 0.000 0.582 182 A N 0.167 122.862 122.820 -0.209 0.000 2.587 182 A HA 0.053 4.373 4.320 0.000 0.000 0.235 182 A C 1.153 178.539 177.584 -0.330 0.000 1.044 182 A CA 0.281 52.013 52.037 -0.508 0.000 0.754 182 A CB -0.008 18.302 19.000 -1.151 0.000 0.968 182 A HN 0.239 nan 8.150 nan 0.000 0.509 183 Y N 2.071 122.175 120.300 -0.326 0.000 2.465 183 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 183 Y C 1.634 177.481 175.900 -0.088 0.000 1.150 183 Y CA 1.724 59.778 58.100 -0.077 0.000 1.293 183 Y CB -0.955 37.546 38.460 0.068 0.000 0.977 183 Y HN 0.842 nan 8.280 nan 0.000 0.556 184 F N -1.868 118.011 119.950 -0.119 0.000 2.765 184 F HA 0.304 4.831 4.527 0.000 0.000 0.302 184 F C 0.196 175.881 175.800 -0.191 0.000 1.111 184 F CA -1.026 56.710 58.000 -0.440 0.000 1.359 184 F CB -1.139 37.317 39.000 -0.906 0.000 1.097 184 F HN -0.277 nan 8.300 nan 0.000 0.577 185 L N 2.155 123.346 121.223 -0.054 0.000 2.418 185 L HA 0.418 4.758 4.340 0.000 0.000 0.274 185 L C 1.333 178.224 176.870 0.034 0.000 1.135 185 L CA 0.654 55.511 54.840 0.028 0.000 0.870 185 L CB 0.395 42.427 42.059 -0.045 0.000 1.154 185 L HN 0.628 nan 8.230 nan 0.000 0.462 186 G N 2.076 110.903 108.800 0.044 0.000 2.176 186 G HA2 -0.027 3.933 3.960 0.000 0.000 0.232 186 G HA3 -0.027 3.933 3.960 0.000 0.000 0.232 186 G C 0.480 175.398 174.900 0.029 0.000 0.986 186 G CA -0.144 44.971 45.100 0.025 0.000 0.643 186 G HN 1.408 nan 8.290 nan 0.000 0.522 187 G N -0.997 107.831 108.800 0.045 0.000 2.712 187 G HA2 0.419 4.379 3.960 0.000 0.000 0.686 187 G HA3 0.419 4.379 3.960 0.000 0.000 0.686 187 G C -0.961 174.002 174.900 0.104 0.000 1.181 187 G CA 0.396 45.531 45.100 0.058 0.000 0.762 187 G HN 1.921 nan 8.290 nan 0.000 0.641 188 H N 1.710 120.806 119.070 0.044 0.000 3.083 188 H HA 0.321 4.877 4.556 0.000 0.000 0.339 188 H C 1.131 176.599 175.328 0.234 0.000 1.020 188 H CA -0.641 55.480 56.048 0.121 0.000 1.360 188 H CB 1.362 31.190 29.762 0.109 0.000 1.811 188 H HN 0.571 nan 8.280 nan 0.000 0.493 189 K N 2.468 123.073 120.400 0.342 0.000 2.286 189 K HA -0.097 4.223 4.320 0.000 0.000 0.203 189 K C 1.556 178.477 176.600 0.536 0.000 1.045 189 K CA 1.317 57.823 56.287 0.365 0.000 0.935 189 K CB 0.258 32.891 32.500 0.221 0.000 0.737 189 K HN 0.502 nan 8.250 nan 0.000 0.460 190 A N 0.160 123.385 122.820 0.675 0.000 2.123 190 A HA -0.040 4.280 4.320 0.000 0.000 0.214 190 A C 0.075 177.689 177.584 0.050 0.000 1.152 190 A CA 0.432 52.674 52.037 0.342 0.000 0.728 190 A CB -0.044 19.033 19.000 0.128 0.000 0.814 190 A HN 0.142 nan 8.150 nan 0.000 0.464 191 Y N -0.007 120.370 120.300 0.127 0.000 2.477 191 Y HA 0.347 4.897 4.550 0.000 0.000 0.349 191 Y C 0.468 176.495 175.900 0.211 0.000 0.977 191 Y CA -0.720 57.439 58.100 0.097 0.000 1.214 191 Y CB 0.195 38.694 38.460 0.065 0.000 1.124 191 Y HN 0.296 nan 8.280 nan 0.000 0.521 192 Y N 0.597 120.994 120.300 0.163 0.000 2.503 192 Y HA 0.160 4.710 4.550 0.000 0.000 0.278 192 Y C 0.843 176.608 175.900 -0.225 0.000 1.111 192 Y CA -0.884 57.159 58.100 -0.096 0.000 1.270 192 Y CB -0.545 37.715 38.460 -0.333 0.000 1.063 192 Y HN 0.330 nan 8.280 nan 0.000 0.548 193 L N 4.417 125.572 121.223 -0.113 0.000 2.514 193 L HA 0.049 4.389 4.340 0.000 0.000 0.280 193 L C -1.964 174.703 176.870 -0.337 0.000 1.223 193 L CA -1.449 53.130 54.840 -0.436 0.000 0.864 193 L CB 0.033 41.948 42.059 -0.240 0.000 1.118 193 L HN -0.063 nan 8.230 nan 0.000 0.494 194 P HA 0.191 nan 4.420 nan 0.000 0.279 194 P C -2.299 174.896 177.300 -0.176 0.000 1.239 194 P CA -1.845 61.113 63.100 -0.237 0.000 0.789 194 P CB 0.787 32.366 31.700 -0.201 0.000 0.933 195 P HA -0.253 nan 4.420 nan 0.000 0.219 195 P C 1.311 178.556 177.300 -0.092 0.000 1.151 195 P CA 1.722 64.764 63.100 -0.097 0.000 0.850 195 P CB 0.097 31.755 31.700 -0.070 0.000 0.784 196 E N -1.072 119.080 120.200 -0.079 0.000 2.051 196 E HA -0.116 4.234 4.350 0.000 0.000 0.192 196 E C 1.913 178.473 176.600 -0.067 0.000 0.991 196 E CA 1.022 57.387 56.400 -0.058 0.000 0.799 196 E CB -1.089 28.592 29.700 -0.031 0.000 0.748 196 E HN 0.081 nan 8.360 nan 0.000 0.449 197 V N 0.834 120.694 119.914 -0.089 0.000 2.667 197 V HA -0.180 3.940 4.120 0.000 0.000 0.252 197 V C 1.564 177.609 176.094 -0.082 0.000 1.065 197 V CA 1.637 63.894 62.300 -0.072 0.000 1.083 197 V CB -0.687 31.072 31.823 -0.107 0.000 0.692 197 V HN 0.255 nan 8.190 nan 0.000 0.468 198 N N 0.247 118.878 118.700 -0.114 0.000 2.188 198 N HA -0.146 4.594 4.740 0.000 0.000 0.184 198 N C 1.760 177.196 175.510 -0.125 0.000 1.018 198 N CA 1.040 54.013 53.050 -0.128 0.000 0.858 198 N CB -0.138 38.251 38.487 -0.163 0.000 0.989 198 N HN 0.345 nan 8.380 nan 0.000 0.426 199 L N 1.330 122.487 121.223 -0.110 0.000 2.027 199 L HA -0.017 4.323 4.340 0.000 0.000 0.206 199 L C 1.776 178.580 176.870 -0.111 0.000 1.074 199 L CA 1.347 56.127 54.840 -0.101 0.000 0.745 199 L CB -0.441 41.570 42.059 -0.080 0.000 0.898 199 L HN 0.168 nan 8.230 nan 0.000 0.433 200 I N -0.277 120.217 120.570 -0.127 0.000 2.127 200 I HA -0.346 3.824 4.170 0.000 0.000 0.241 200 I C 2.607 178.544 176.117 -0.300 0.000 1.075 200 I CA 1.424 62.583 61.300 -0.235 0.000 1.334 200 I CB -0.719 37.181 38.000 -0.166 0.000 1.040 200 I HN 0.372 nan 8.210 nan 0.000 0.405 201 A N 0.202 122.969 122.820 -0.088 0.000 1.902 201 A HA -0.216 4.104 4.320 0.000 0.000 0.217 201 A C 2.369 180.038 177.584 0.142 0.000 1.181 201 A CA 2.526 54.618 52.037 0.092 0.000 0.623 201 A CB -1.165 17.895 19.000 0.099 0.000 0.818 201 A HN 0.418 nan 8.150 nan 0.000 0.443 202 T N 0.186 114.748 114.554 0.014 0.000 2.833 202 T HA 0.039 4.389 4.350 0.000 0.000 0.269 202 T C 2.133 176.886 174.700 0.087 0.000 1.054 202 T CA 1.326 63.430 62.100 0.006 0.000 1.135 202 T CB -0.345 68.444 68.868 -0.131 0.000 0.869 202 T HN 0.595 nan 8.240 nan 0.000 0.466 203 A N 1.198 124.030 122.820 0.020 0.000 1.898 203 A HA -0.122 4.198 4.320 0.000 0.000 0.216 203 A C 1.903 179.609 177.584 0.204 0.000 1.181 203 A CA 1.377 53.445 52.037 0.052 0.000 0.620 203 A CB -0.855 18.123 19.000 -0.035 0.000 0.819 203 A HN 0.685 nan 8.150 nan 0.000 0.442 204 H N -3.421 115.755 119.070 0.177 0.000 2.457 204 H HA -0.108 4.448 4.556 0.000 0.000 0.294 204 H C 1.920 177.288 175.328 0.066 0.000 1.064 204 H CA 1.242 57.401 56.048 0.186 0.000 1.330 204 H CB -0.072 29.815 29.762 0.209 0.000 1.395 204 H HN 0.700 nan 8.280 nan 0.000 0.541 205 Y N 1.631 122.047 120.300 0.193 0.000 2.163 205 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 205 Y C 2.057 178.073 175.900 0.194 0.000 1.136 205 Y CA 1.248 59.474 58.100 0.209 0.000 1.147 205 Y CB -0.379 38.251 38.460 0.283 0.000 0.987 205 Y HN 0.034 nan 8.280 nan 0.000 0.509 206 L N 0.068 121.541 121.223 0.417 0.000 2.093 206 L HA -0.170 4.170 4.340 0.000 0.000 0.208 206 L C 2.376 179.274 176.870 0.047 0.000 1.085 206 L CA 1.496 56.476 54.840 0.233 0.000 0.755 206 L CB -0.564 41.596 42.059 0.168 0.000 0.904 206 L HN 0.280 nan 8.230 nan 0.000 0.435 207 E N 0.464 120.671 120.200 0.011 0.000 2.077 207 E HA -0.211 4.139 4.350 0.000 0.000 0.193 207 E C 2.301 178.690 176.600 -0.350 0.000 0.989 207 E CA 1.221 57.534 56.400 -0.145 0.000 0.800 207 E CB -0.165 29.589 29.700 0.090 0.000 0.746 207 E HN 0.501 nan 8.360 nan 0.000 0.452 208 A N 1.097 123.711 122.820 -0.342 0.000 2.070 208 A HA -0.104 4.216 4.320 0.000 0.000 0.220 208 A C 2.114 179.656 177.584 -0.071 0.000 1.159 208 A CA 0.713 52.481 52.037 -0.447 0.000 0.656 208 A CB -0.450 18.234 19.000 -0.527 0.000 0.800 208 A HN 0.142 nan 8.150 nan 0.000 0.453 209 L N -1.576 119.664 121.223 0.028 0.000 2.201 209 L HA -0.140 4.200 4.340 0.000 0.000 0.212 209 L C 2.397 179.254 176.870 -0.022 0.000 1.105 209 L CA 1.082 55.894 54.840 -0.047 0.000 0.775 209 L CB -0.415 41.602 42.059 -0.070 0.000 0.913 209 L HN 0.565 nan 8.230 nan 0.000 0.440 210 H N -2.181 116.786 119.070 -0.171 0.000 2.451 210 H HA -0.047 4.510 4.556 0.000 0.000 0.294 210 H C 2.058 177.274 175.328 -0.186 0.000 1.028 210 H CA 0.720 56.676 56.048 -0.153 0.000 1.349 210 H CB 0.373 30.050 29.762 -0.141 0.000 1.444 210 H HN 0.185 nan 8.280 nan 0.000 0.538 211 M N 2.082 121.571 119.600 -0.184 0.000 2.159 211 M HA -0.171 4.309 4.480 0.000 0.000 0.263 211 M C 2.339 178.563 176.300 -0.128 0.000 1.063 211 M CA 1.613 56.744 55.300 -0.282 0.000 1.110 211 M CB -0.130 32.044 32.600 -0.709 0.000 1.374 211 M HN 0.215 nan 8.290 nan 0.000 0.411 212 Q N -1.110 118.645 119.800 -0.075 0.000 2.170 212 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 212 Q C 1.540 177.637 176.000 0.163 0.000 0.976 212 Q CA 2.093 57.941 55.803 0.076 0.000 0.858 212 Q CB -1.377 27.366 28.738 0.008 0.000 0.907 212 Q HN 0.390 nan 8.270 nan 0.000 0.433 213 V N 1.242 121.176 119.914 0.033 0.000 2.261 213 V HA -0.277 3.843 4.120 0.000 0.000 0.246 213 V C 2.472 178.560 176.094 -0.010 0.000 1.047 213 V CA 2.169 64.465 62.300 -0.007 0.000 1.015 213 V CB -0.832 30.948 31.823 -0.071 0.000 0.642 213 V HN 0.510 nan 8.190 nan 0.000 0.446 214 K N 0.467 120.854 120.400 -0.021 0.000 2.113 214 K HA -0.210 4.110 4.320 0.000 0.000 0.208 214 K C 2.072 178.667 176.600 -0.008 0.000 1.047 214 K CA 1.716 57.988 56.287 -0.025 0.000 0.928 214 K CB -0.335 32.140 32.500 -0.041 0.000 0.716 214 K HN 0.442 nan 8.250 nan 0.000 0.446 215 A N 0.537 123.376 122.820 0.030 0.000 1.968 215 A HA 0.037 4.357 4.320 0.000 0.000 0.217 215 A C 2.184 179.791 177.584 0.038 0.000 1.169 215 A CA 1.433 53.507 52.037 0.063 0.000 0.638 215 A CB -0.489 18.597 19.000 0.144 0.000 0.812 215 A HN 0.451 nan 8.150 nan 0.000 0.446 216 A N -1.283 121.527 122.820 -0.017 0.000 2.167 216 A HA 0.126 4.446 4.320 0.000 0.000 0.214 216 A C 2.229 179.758 177.584 -0.092 0.000 1.151 216 A CA 1.508 53.443 52.037 -0.169 0.000 0.735 216 A CB -0.457 18.350 19.000 -0.322 0.000 0.802 216 A HN 0.433 nan 8.150 nan 0.000 0.467 217 S N -0.692 114.981 115.700 -0.045 0.000 2.425 217 S HA 0.160 4.630 4.470 0.000 0.000 0.225 217 S C 2.146 176.749 174.600 0.004 0.000 1.024 217 S CA 1.048 59.230 58.200 -0.030 0.000 0.951 217 S CB -0.253 62.932 63.200 -0.025 0.000 0.796 217 S HN 0.704 nan 8.310 nan 0.000 0.498 218 A N 1.622 124.462 122.820 0.034 0.000 1.873 218 A HA -0.009 4.312 4.320 0.000 0.000 0.215 218 A C 2.188 179.906 177.584 0.222 0.000 1.186 218 A CA 1.617 53.741 52.037 0.145 0.000 0.616 218 A CB -0.737 18.269 19.000 0.010 0.000 0.823 218 A HN 0.624 nan 8.150 nan 0.000 0.442 219 M N -0.135 119.522 119.600 0.095 0.000 2.108 219 M HA -0.172 4.308 4.480 0.000 0.000 0.261 219 M C 2.155 178.358 176.300 -0.161 0.000 1.066 219 M CA 1.828 57.112 55.300 -0.027 0.000 1.107 219 M CB -0.233 32.328 32.600 -0.065 0.000 1.356 219 M HN 0.403 nan 8.290 nan 0.000 0.406 220 A N 0.286 123.037 122.820 -0.114 0.000 2.070 220 A HA -0.105 4.216 4.320 0.000 0.000 0.220 220 A C 1.910 179.405 177.584 -0.148 0.000 1.159 220 A CA 1.251 53.210 52.037 -0.130 0.000 0.656 220 A CB -0.978 17.973 19.000 -0.081 0.000 0.800 220 A HN 0.646 nan 8.150 nan 0.000 0.453 221 I N -1.178 119.315 120.570 -0.129 0.000 2.142 221 I HA -0.221 3.949 4.170 0.000 0.000 0.240 221 I C 2.214 178.175 176.117 -0.260 0.000 1.078 221 I CA 0.955 62.173 61.300 -0.136 0.000 1.343 221 I CB -0.178 37.789 38.000 -0.054 0.000 1.046 221 I HN 0.244 nan 8.210 nan 0.000 0.405 222 L N 0.147 121.110 121.223 -0.433 0.000 2.162 222 L HA 0.054 4.394 4.340 0.000 0.000 0.205 222 L C 2.283 178.595 176.870 -0.930 0.000 1.086 222 L CA 1.652 56.117 54.840 -0.626 0.000 0.778 222 L CB -1.324 40.270 42.059 -0.776 0.000 0.928 222 L HN 0.181 nan 8.230 nan 0.000 0.446 223 G N -2.446 105.840 108.800 -0.858 0.000 3.141 223 G HA2 0.358 4.318 3.960 0.000 0.000 0.218 223 G HA3 0.358 4.318 3.960 0.000 0.000 0.218 223 G C 1.281 176.031 174.900 -0.251 0.000 1.170 223 G CA 0.615 45.168 45.100 -0.911 0.000 0.769 223 G HN 0.552 nan 8.290 nan 0.000 0.546 224 G N 0.118 108.811 108.800 -0.177 0.000 2.640 224 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 224 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 224 G C 0.400 175.285 174.900 -0.026 0.000 1.222 224 G CA 0.988 46.071 45.100 -0.030 0.000 0.729 224 G HN 1.359 nan 8.290 nan 0.000 0.516 225 K N -0.009 120.375 120.400 -0.027 0.000 2.870 225 K HA 0.409 4.729 4.320 0.000 0.000 0.290 225 K C -2.516 174.070 176.600 -0.024 0.000 1.070 225 K CA -0.327 55.946 56.287 -0.023 0.000 0.843 225 K CB 0.781 33.283 32.500 0.003 0.000 1.475 225 K HN 0.654 nan 8.250 nan 0.000 0.359 226 N N 1.821 120.491 118.700 -0.050 0.000 2.336 226 N HA 0.481 5.221 4.740 0.000 0.000 0.290 226 N C -2.789 172.665 175.510 -0.094 0.000 1.058 226 N CA -0.903 52.100 53.050 -0.079 0.000 0.865 226 N CB 1.909 40.315 38.487 -0.136 0.000 1.581 226 N HN 0.509 nan 8.380 nan 0.000 0.480 227 P HA 0.354 nan 4.420 nan 0.000 0.274 227 P C -1.197 176.048 177.300 -0.090 0.000 1.231 227 P CA 0.522 63.518 63.100 -0.175 0.000 0.790 227 P CB 0.193 31.705 31.700 -0.313 0.000 0.951 228 H N -1.864 117.247 119.070 0.067 0.000 3.371 228 H HA -0.086 4.471 4.556 0.000 0.000 0.368 228 H C -0.102 175.296 175.328 0.116 0.000 1.178 228 H CA -0.077 56.031 56.048 0.100 0.000 1.191 228 H CB -1.654 28.153 29.762 0.076 0.000 1.547 228 H HN 0.567 nan 8.280 nan 0.000 0.411 229 T N -0.084 114.642 114.554 0.287 0.000 2.937 229 T HA 0.069 4.419 4.350 0.000 0.000 0.316 229 T C 0.695 175.578 174.700 0.306 0.000 1.079 229 T CA -0.249 62.016 62.100 0.275 0.000 1.131 229 T CB 1.895 70.988 68.868 0.375 0.000 1.000 229 T HN 0.650 nan 8.240 nan 0.000 0.549 230 Q N 1.532 121.509 119.800 0.295 0.000 3.048 230 Q HA 0.414 4.754 4.340 0.000 0.000 0.337 230 Q C -0.466 175.698 176.000 0.273 0.000 0.845 230 Q CA -0.565 55.382 55.803 0.240 0.000 0.942 230 Q CB 0.080 28.915 28.738 0.161 0.000 1.454 230 Q HN 0.912 nan 8.270 nan 0.000 0.392 231 F N -2.486 117.484 119.950 0.032 0.000 2.925 231 F HA 0.361 4.889 4.527 0.000 0.000 0.359 231 F C 0.380 176.173 175.800 -0.012 0.000 1.038 231 F CA -0.418 57.575 58.000 -0.010 0.000 1.130 231 F CB 0.375 39.338 39.000 -0.062 0.000 1.093 231 F HN -0.026 nan 8.300 nan 0.000 0.561 232 T N 1.897 115.956 114.554 -0.825 0.000 2.909 232 T HA 0.638 4.988 4.350 0.000 0.000 0.289 232 T C -0.261 174.261 174.700 -0.297 0.000 1.005 232 T CA -0.021 61.680 62.100 -0.665 0.000 1.084 232 T CB 1.869 70.347 68.868 -0.651 0.000 0.975 232 T HN 0.663 nan 8.240 nan 0.000 0.509 233 V N -0.823 118.950 119.914 -0.235 0.000 3.114 233 V HA 0.676 4.796 4.120 0.000 0.000 0.308 233 V C -0.253 175.724 176.094 -0.195 0.000 1.168 233 V CA -1.415 60.802 62.300 -0.138 0.000 1.015 233 V CB 1.542 33.339 31.823 -0.044 0.000 1.050 233 V HN 0.807 nan 8.190 nan 0.000 0.433 234 V N 3.288 123.054 119.914 -0.246 0.000 2.493 234 V HA 0.502 4.622 4.120 0.000 0.000 0.292 234 V C 1.648 177.458 176.094 -0.473 0.000 1.016 234 V CA 1.867 63.868 62.300 -0.497 0.000 1.097 234 V CB -0.207 31.049 31.823 -0.945 0.000 0.947 234 V HN 1.962 nan 8.190 nan 0.000 0.479 235 G N 2.945 111.527 108.800 -0.362 0.000 2.231 235 G HA2 0.166 4.126 3.960 0.000 0.000 0.206 235 G HA3 0.166 4.126 3.960 0.000 0.000 0.206 235 G C 0.546 175.393 174.900 -0.088 0.000 0.996 235 G CA -0.065 44.936 45.100 -0.165 0.000 0.645 235 G HN 1.820 nan 8.290 nan 0.000 0.498 236 G N -1.643 107.082 108.800 -0.126 0.000 2.530 236 G HA2 0.440 4.400 3.960 0.000 0.000 0.081 236 G HA3 0.440 4.400 3.960 0.000 0.000 0.081 236 G C -0.442 174.361 174.900 -0.160 0.000 1.062 236 G CA 0.657 45.690 45.100 -0.111 0.000 1.108 236 G HN 1.302 nan 8.290 nan 0.000 0.466 237 C N -0.457 118.752 119.300 -0.153 0.000 3.028 237 C HA 0.823 5.284 4.460 0.000 0.000 0.338 237 C C 1.551 176.420 174.990 -0.202 0.000 1.366 237 C CA 0.380 59.288 59.018 -0.185 0.000 1.610 237 C CB 1.399 29.102 27.740 -0.060 0.000 2.063 237 C HN 1.267 nan 8.230 nan 0.000 0.463 238 S N -0.664 114.942 115.700 -0.157 0.000 2.604 238 S HA 0.053 4.523 4.470 0.000 0.000 0.235 238 S C 0.182 174.652 174.600 -0.216 0.000 1.043 238 S CA 0.202 58.287 58.200 -0.192 0.000 0.997 238 S CB -0.454 62.734 63.200 -0.020 0.000 0.956 238 S HN 0.693 nan 8.310 nan 0.000 0.535 239 N N 1.606 120.248 118.700 -0.096 0.000 2.971 239 N HA 0.198 4.938 4.740 0.000 0.000 0.294 239 N C -0.012 175.452 175.510 -0.076 0.000 1.210 239 N CA -0.400 52.633 53.050 -0.028 0.000 1.157 239 N CB -0.775 37.736 38.487 0.040 0.000 1.450 239 N HN 0.323 nan 8.380 nan 0.000 0.527 240 Y N 0.305 120.628 120.300 0.039 0.000 2.256 240 Y HA -0.192 4.359 4.550 0.000 0.000 0.288 240 Y C 2.332 178.235 175.900 0.006 0.000 1.155 240 Y CA 1.278 59.392 58.100 0.023 0.000 1.203 240 Y CB -0.098 38.377 38.460 0.024 0.000 0.980 240 Y HN 0.565 nan 8.280 nan 0.000 0.530 241 Q N -0.139 119.744 119.800 0.140 0.000 2.297 241 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 241 Q C 2.232 178.239 176.000 0.013 0.000 0.962 241 Q CA 1.104 56.947 55.803 0.068 0.000 0.879 241 Q CB -0.410 28.356 28.738 0.047 0.000 0.947 241 Q HN 0.488 nan 8.270 nan 0.000 0.462 242 G N 0.642 109.427 108.800 -0.026 0.000 2.559 242 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 242 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 242 G C 1.102 175.959 174.900 -0.071 0.000 1.126 242 G CA 0.120 45.162 45.100 -0.096 0.000 0.778 242 G HN 0.282 nan 8.290 nan 0.000 0.543 243 L N 1.400 122.617 121.223 -0.011 0.000 2.509 243 L HA 0.197 4.537 4.340 0.000 0.000 0.222 243 L C 1.948 178.832 176.870 0.023 0.000 1.123 243 L CA 0.523 55.371 54.840 0.014 0.000 0.856 243 L CB -0.421 41.675 42.059 0.063 0.000 0.985 243 L HN 0.261 nan 8.230 nan 0.000 0.456 244 T N -4.922 109.645 114.554 0.021 0.000 2.847 244 T HA 0.155 4.505 4.350 0.000 0.000 0.279 244 T C 1.319 176.030 174.700 0.019 0.000 0.984 244 T CA -0.564 61.550 62.100 0.023 0.000 0.988 244 T CB 1.426 70.310 68.868 0.026 0.000 1.040 244 T HN -0.034 nan 8.240 nan 0.000 0.528 245 K N 0.126 120.538 120.400 0.021 0.000 1.991 245 K HA -0.175 4.145 4.320 0.000 0.000 0.212 245 K C 1.711 178.325 176.600 0.022 0.000 1.049 245 K CA 2.158 58.457 56.287 0.021 0.000 0.932 245 K CB -0.361 32.150 32.500 0.018 0.000 0.717 245 K HN 0.626 nan 8.250 nan 0.000 0.441 246 D N -0.575 119.837 120.400 0.019 0.000 2.097 246 D HA -0.075 4.565 4.640 0.000 0.000 0.197 246 D C -0.911 175.403 176.300 0.025 0.000 0.984 246 D CA 1.062 55.073 54.000 0.019 0.000 0.826 246 D CB -1.273 39.535 40.800 0.013 0.000 0.973 246 D HN 0.196 nan 8.370 nan 0.000 0.460 247 P HA -0.077 nan 4.420 nan 0.000 0.215 247 P C 1.680 179.012 177.300 0.054 0.000 1.157 247 P CA 0.799 63.911 63.100 0.020 0.000 0.868 247 P CB 0.053 31.748 31.700 -0.008 0.000 0.788 248 L N -1.211 120.039 121.223 0.045 0.000 2.083 248 L HA -0.183 4.157 4.340 0.000 0.000 0.209 248 L C 2.417 179.360 176.870 0.122 0.000 1.083 248 L CA 1.532 56.426 54.840 0.091 0.000 0.752 248 L CB -1.082 41.010 42.059 0.055 0.000 0.899 248 L HN -0.023 nan 8.230 nan 0.000 0.433 249 A N 0.284 123.146 122.820 0.069 0.000 1.877 249 A HA -0.266 4.054 4.320 0.000 0.000 0.216 249 A C 2.056 179.666 177.584 0.044 0.000 1.186 249 A CA 2.185 54.250 52.037 0.047 0.000 0.620 249 A CB -0.681 18.336 19.000 0.028 0.000 0.822 249 A HN 0.448 nan 8.150 nan 0.000 0.443 250 N N -1.477 117.255 118.700 0.054 0.000 2.120 250 N HA -0.192 4.549 4.740 0.000 0.000 0.188 250 N C 1.587 177.130 175.510 0.055 0.000 1.024 250 N CA 1.811 54.886 53.050 0.042 0.000 0.852 250 N CB -0.508 38.005 38.487 0.043 0.000 1.003 250 N HN 0.507 nan 8.380 nan 0.000 0.424 251 Y N 1.199 121.481 120.300 -0.030 0.000 2.097 251 Y HA -0.133 4.417 4.550 0.000 0.000 0.282 251 Y C 2.233 178.118 175.900 -0.025 0.000 1.152 251 Y CA 1.434 59.512 58.100 -0.036 0.000 1.136 251 Y CB -0.755 37.678 38.460 -0.044 0.000 0.975 251 Y HN 0.139 nan 8.280 nan 0.000 0.498 252 L N -0.208 120.965 121.223 -0.084 0.000 2.079 252 L HA -0.218 4.122 4.340 0.000 0.000 0.210 252 L C 2.305 179.088 176.870 -0.146 0.000 1.081 252 L CA 1.927 56.681 54.840 -0.143 0.000 0.752 252 L CB -1.125 40.924 42.059 -0.018 0.000 0.896 252 L HN 0.461 nan 8.230 nan 0.000 0.433 253 A N -0.123 122.643 122.820 -0.091 0.000 1.841 253 A HA -0.191 4.129 4.320 0.000 0.000 0.214 253 A C 2.011 179.537 177.584 -0.096 0.000 1.195 253 A CA 1.240 53.233 52.037 -0.072 0.000 0.611 253 A CB -0.679 18.298 19.000 -0.039 0.000 0.835 253 A HN 0.368 nan 8.150 nan 0.000 0.443 254 L N 0.557 121.716 121.223 -0.108 0.000 2.012 254 L HA -0.153 4.187 4.340 0.000 0.000 0.210 254 L C 2.801 179.583 176.870 -0.147 0.000 1.073 254 L CA 2.228 57.005 54.840 -0.106 0.000 0.748 254 L CB -1.527 40.479 42.059 -0.088 0.000 0.891 254 L HN 0.365 nan 8.230 nan 0.000 0.431 255 S N -0.735 114.804 115.700 -0.267 0.000 2.370 255 S HA -0.239 4.231 4.470 0.000 0.000 0.226 255 S C 1.991 176.502 174.600 -0.149 0.000 1.033 255 S CA 1.329 59.367 58.200 -0.271 0.000 1.011 255 S CB -0.196 62.721 63.200 -0.471 0.000 0.852 255 S HN 0.386 nan 8.310 nan 0.000 0.457 256 K N 0.741 121.061 120.400 -0.133 0.000 2.057 256 K HA -0.128 4.192 4.320 0.000 0.000 0.207 256 K C 2.297 178.868 176.600 -0.048 0.000 1.049 256 K CA 1.391 57.628 56.287 -0.083 0.000 0.931 256 K CB -0.113 32.343 32.500 -0.073 0.000 0.714 256 K HN 0.386 nan 8.250 nan 0.000 0.440 257 E N 0.085 120.257 120.200 -0.046 0.000 2.204 257 E HA -0.129 4.221 4.350 0.000 0.000 0.194 257 E C 1.627 178.230 176.600 0.004 0.000 0.989 257 E CA 0.638 57.026 56.400 -0.021 0.000 0.824 257 E CB 0.317 29.998 29.700 -0.032 0.000 0.756 257 E HN 0.033 nan 8.360 nan 0.000 0.477 258 V N -0.084 119.827 119.914 -0.006 0.000 2.591 258 V HA -0.234 3.886 4.120 0.000 0.000 0.249 258 V C 2.181 178.332 176.094 0.094 0.000 1.053 258 V CA 1.217 63.538 62.300 0.036 0.000 1.068 258 V CB -0.096 31.738 31.823 0.017 0.000 0.689 258 V HN 0.525 nan 8.190 nan 0.000 0.462 259 C N -0.566 118.759 119.300 0.042 0.000 2.446 259 C HA -0.110 4.350 4.460 0.000 0.000 0.279 259 C C 2.727 177.743 174.990 0.043 0.000 1.366 259 C CA 0.922 59.963 59.018 0.038 0.000 1.763 259 C CB -0.861 26.868 27.740 -0.020 0.000 1.929 259 C HN 0.645 nan 8.230 nan 0.000 0.509 260 Q N -0.282 119.547 119.800 0.048 0.000 2.167 260 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 260 Q C 1.969 178.018 176.000 0.081 0.000 0.970 260 Q CA 1.495 57.323 55.803 0.042 0.000 0.855 260 Q CB -0.220 28.540 28.738 0.037 0.000 0.911 260 Q HN 0.654 nan 8.270 nan 0.000 0.438 261 F N -0.027 119.905 119.950 -0.029 0.000 2.163 261 F HA -0.131 4.396 4.527 0.000 0.000 0.297 261 F C 1.925 177.740 175.800 0.025 0.000 1.094 261 F CA 0.926 58.905 58.000 -0.036 0.000 1.290 261 F CB -0.260 38.714 39.000 -0.043 0.000 1.017 261 F HN -0.121 nan 8.300 nan 0.000 0.483 262 V N 1.010 121.035 119.914 0.184 0.000 2.282 262 V HA -0.378 3.742 4.120 0.000 0.000 0.249 262 V C 2.180 178.259 176.094 -0.026 0.000 1.057 262 V CA 2.358 64.764 62.300 0.176 0.000 1.032 262 V CB -0.765 31.172 31.823 0.189 0.000 0.645 262 V HN 0.414 nan 8.190 nan 0.000 0.447 263 N N -0.442 118.224 118.700 -0.057 0.000 2.251 263 N HA -0.080 4.660 4.740 0.000 0.000 0.181 263 N C 1.843 177.272 175.510 -0.134 0.000 1.019 263 N CA 1.118 54.103 53.050 -0.107 0.000 0.862 263 N CB -0.055 38.384 38.487 -0.080 0.000 0.992 263 N HN 0.606 nan 8.380 nan 0.000 0.429 264 E N -0.215 119.899 120.200 -0.144 0.000 2.158 264 E HA 0.013 4.363 4.350 0.000 0.000 0.191 264 E C 1.363 177.807 176.600 -0.261 0.000 0.982 264 E CA 0.618 56.924 56.400 -0.157 0.000 0.823 264 E CB 0.310 29.941 29.700 -0.115 0.000 0.766 264 E HN 0.348 nan 8.360 nan 0.000 0.468 265 C N -0.848 118.166 119.300 -0.477 0.000 2.503 265 C HA 0.090 4.550 4.460 0.000 0.000 0.344 265 C C 2.199 177.022 174.990 -0.277 0.000 1.610 265 C CA -0.490 58.134 59.018 -0.657 0.000 2.351 265 C CB -0.981 25.811 27.740 -1.579 0.000 2.044 265 C HN 0.403 nan 8.230 nan 0.000 0.680 266 Y N 3.079 123.105 120.300 -0.456 0.000 2.014 266 Y HA -0.218 4.332 4.550 0.000 0.000 0.272 266 Y C 2.246 177.895 175.900 -0.420 0.000 1.164 266 Y CA 1.675 59.596 58.100 -0.299 0.000 1.114 266 Y CB -0.926 37.432 38.460 -0.169 0.000 0.961 266 Y HN 0.181 nan 8.280 nan 0.000 0.489 267 I N 0.463 120.748 120.570 -0.475 0.000 2.179 267 I HA -0.203 3.967 4.170 0.000 0.000 0.242 267 I C -0.337 175.589 176.117 -0.319 0.000 1.088 267 I CA 1.466 62.445 61.300 -0.534 0.000 1.357 267 I CB -2.752 34.997 38.000 -0.419 0.000 1.051 267 I HN 0.188 nan 8.210 nan 0.000 0.409 268 P HA -0.129 nan 4.420 nan 0.000 0.215 268 P C 1.212 178.485 177.300 -0.045 0.000 1.157 268 P CA 1.503 64.544 63.100 -0.099 0.000 0.868 268 P CB 0.040 31.709 31.700 -0.052 0.000 0.788 269 D N -0.916 119.489 120.400 0.009 0.000 2.104 269 D HA -0.159 4.481 4.640 0.000 0.000 0.194 269 D C 1.866 178.207 176.300 0.068 0.000 0.994 269 D CA 0.983 55.064 54.000 0.134 0.000 0.830 269 D CB -1.035 39.956 40.800 0.317 0.000 0.959 269 D HN 0.002 nan 8.370 nan 0.000 0.452 270 L N 0.567 121.680 121.223 -0.183 0.000 2.012 270 L HA -0.139 4.201 4.340 0.000 0.000 0.210 270 L C 2.147 178.917 176.870 -0.166 0.000 1.073 270 L CA 1.530 56.206 54.840 -0.272 0.000 0.748 270 L CB -0.627 41.063 42.059 -0.614 0.000 0.891 270 L HN 0.062 nan 8.230 nan 0.000 0.431 271 L N -0.978 120.143 121.223 -0.169 0.000 2.141 271 L HA -0.151 4.189 4.340 0.000 0.000 0.209 271 L C 2.607 179.433 176.870 -0.072 0.000 1.094 271 L CA 0.972 55.734 54.840 -0.130 0.000 0.763 271 L CB -0.779 41.199 42.059 -0.134 0.000 0.908 271 L HN 0.424 nan 8.230 nan 0.000 0.437 272 A N -0.239 122.579 122.820 -0.004 0.000 1.845 272 A HA -0.172 4.148 4.320 0.000 0.000 0.215 272 A C 2.292 180.003 177.584 0.211 0.000 1.195 272 A CA 1.798 53.893 52.037 0.096 0.000 0.616 272 A CB -0.956 18.155 19.000 0.185 0.000 0.832 272 A HN 0.148 nan 8.150 nan 0.000 0.443 273 V N -0.016 120.022 119.914 0.206 0.000 2.392 273 V HA -0.290 3.830 4.120 0.000 0.000 0.249 273 V C 3.017 179.222 176.094 0.185 0.000 1.059 273 V CA 2.064 64.508 62.300 0.239 0.000 1.051 273 V CB -1.137 30.660 31.823 -0.042 0.000 0.658 273 V HN 0.640 nan 8.190 nan 0.000 0.455 274 A N 0.117 122.931 122.820 -0.011 0.000 1.930 274 A HA -0.035 4.285 4.320 0.000 0.000 0.217 274 A C 2.404 179.997 177.584 0.014 0.000 1.175 274 A CA 1.746 53.755 52.037 -0.046 0.000 0.627 274 A CB -1.056 17.877 19.000 -0.111 0.000 0.815 274 A HN 0.523 nan 8.150 nan 0.000 0.443 275 G N -0.839 107.914 108.800 -0.080 0.000 2.421 275 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 275 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 275 G C 1.312 176.074 174.900 -0.231 0.000 1.171 275 G CA 1.129 46.095 45.100 -0.223 0.000 0.775 275 G HN 0.439 nan 8.290 nan 0.000 0.543 276 F N -0.494 119.472 119.950 0.027 0.000 2.234 276 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 276 F C 1.414 177.205 175.800 -0.014 0.000 1.087 276 F CA 0.526 58.498 58.000 -0.048 0.000 1.340 276 F CB -0.280 38.630 39.000 -0.150 0.000 1.031 276 F HN 0.112 nan 8.300 nan 0.000 0.500 277 Y N -0.105 120.431 120.300 0.393 0.000 2.801 277 Y HA 0.227 4.777 4.550 0.000 0.000 0.318 277 Y C 1.352 177.495 175.900 0.405 0.000 1.073 277 Y CA -0.715 57.686 58.100 0.502 0.000 1.360 277 Y CB -0.597 38.093 38.460 0.383 0.000 1.220 277 Y HN -0.072 nan 8.280 nan 0.000 0.536 278 K N 0.536 121.137 120.400 0.336 0.000 2.362 278 K HA -0.199 4.121 4.320 0.000 0.000 0.202 278 K C 1.270 178.024 176.600 0.258 0.000 1.045 278 K CA 1.535 57.958 56.287 0.226 0.000 0.936 278 K CB -0.063 32.499 32.500 0.103 0.000 0.747 278 K HN 0.591 nan 8.250 nan 0.000 0.467 279 D N -0.497 120.112 120.400 0.348 0.000 2.310 279 D HA -0.188 4.452 4.640 0.000 0.000 0.212 279 D C 1.151 177.506 176.300 0.092 0.000 0.965 279 D CA 0.692 54.824 54.000 0.220 0.000 0.879 279 D CB -0.419 40.517 40.800 0.227 0.000 0.921 279 D HN 0.266 nan 8.370 nan 0.000 0.510 280 W N 1.253 122.715 121.300 0.270 0.000 3.047 280 W HA 0.368 5.028 4.660 -0.000 0.000 0.250 280 W C 2.410 179.027 176.519 0.162 0.000 1.314 280 W CA 0.484 57.979 57.345 0.251 0.000 1.540 280 W CB 0.031 29.713 29.460 0.370 0.000 1.127 280 W HN 0.090 nan 8.180 nan 0.000 0.679 281 G N -0.332 108.611 108.800 0.238 0.000 2.679 281 G HA2 0.019 3.979 3.960 0.000 0.000 0.212 281 G HA3 0.019 3.979 3.960 0.000 0.000 0.212 281 G C 1.451 176.415 174.900 0.107 0.000 1.137 281 G CA 0.849 46.040 45.100 0.152 0.000 0.787 281 G HN 0.325 nan 8.290 nan 0.000 0.534 282 G N -0.236 108.598 108.800 0.058 0.000 3.519 282 G HA2 0.456 4.416 3.960 0.000 0.000 0.269 282 G HA3 0.456 4.416 3.960 0.000 0.000 0.269 282 G C 0.018 174.895 174.900 -0.037 0.000 1.028 282 G CA -0.337 44.774 45.100 0.017 0.000 0.809 282 G HN 0.303 nan 8.290 nan 0.000 0.521 283 I N 0.177 120.703 120.570 -0.074 0.000 2.474 283 I HA 0.526 4.696 4.170 0.000 0.000 0.294 283 I C 0.982 177.114 176.117 0.025 0.000 1.005 283 I CA -0.560 60.647 61.300 -0.155 0.000 1.113 283 I CB 2.093 39.728 38.000 -0.608 0.000 1.289 283 I HN 0.129 nan 8.210 nan 0.000 0.436 284 G N 3.945 112.778 108.800 0.055 0.000 2.298 284 G HA2 -0.133 3.827 3.960 0.000 0.000 0.287 284 G HA3 -0.133 3.827 3.960 0.000 0.000 0.287 284 G C 0.205 175.206 174.900 0.168 0.000 1.075 284 G CA 0.072 45.259 45.100 0.146 0.000 0.960 284 G HN 1.061 nan 8.290 nan 0.000 0.502 285 G N -1.217 107.674 108.800 0.151 0.000 2.462 285 G HA2 0.820 4.780 3.960 0.000 0.000 0.319 285 G HA3 0.820 4.780 3.960 0.000 0.000 0.319 285 G C -0.087 174.923 174.900 0.183 0.000 1.171 285 G CA 0.387 45.606 45.100 0.199 0.000 0.920 285 G HN 0.604 nan 8.290 nan 0.000 0.499 286 T N -1.043 113.643 114.554 0.219 0.000 2.864 286 T HA 0.511 4.861 4.350 0.000 0.000 0.289 286 T C 1.037 175.778 174.700 0.068 0.000 1.082 286 T CA -0.274 61.886 62.100 0.100 0.000 1.009 286 T CB 1.839 70.737 68.868 0.050 0.000 1.234 286 T HN 0.437 nan 8.240 nan 0.000 0.526 287 S N 0.488 116.147 115.700 -0.069 0.000 2.655 287 S HA 0.161 4.631 4.470 0.000 0.000 0.231 287 S C 0.561 175.049 174.600 -0.187 0.000 1.044 287 S CA -0.222 57.947 58.200 -0.051 0.000 0.910 287 S CB -0.101 63.076 63.200 -0.038 0.000 0.833 287 S HN 0.623 nan 8.310 nan 0.000 0.581 288 N N 1.393 119.921 118.700 -0.287 0.000 2.514 288 N HA 0.418 5.158 4.740 0.000 0.000 0.277 288 N C -1.459 173.695 175.510 -0.593 0.000 1.126 288 N CA 0.144 53.026 53.050 -0.281 0.000 0.978 288 N CB 0.409 38.827 38.487 -0.115 0.000 1.106 288 N HN 0.334 nan 8.380 nan 0.000 0.461 289 Y N 0.428 120.714 120.300 -0.025 0.000 2.442 289 Y HA 0.521 5.071 4.550 0.000 0.000 0.344 289 Y C -0.332 175.461 175.900 -0.178 0.000 0.976 289 Y CA -1.152 56.913 58.100 -0.059 0.000 1.040 289 Y CB 1.988 40.459 38.460 0.020 0.000 1.228 289 Y HN 0.342 nan 8.280 nan 0.000 0.451 290 L N 2.687 123.820 121.223 -0.151 0.000 2.431 290 L HA 1.019 5.359 4.340 0.000 0.000 0.266 290 L C -1.474 175.178 176.870 -0.363 0.000 0.978 290 L CA -0.498 54.125 54.840 -0.360 0.000 0.822 290 L CB 1.996 43.631 42.059 -0.707 0.000 1.310 290 L HN 0.674 nan 8.230 nan 0.000 0.409 291 A N 3.956 126.608 122.820 -0.281 0.000 2.459 291 A HA 0.553 4.873 4.320 0.000 0.000 0.296 291 A C -0.498 177.067 177.584 -0.031 0.000 1.039 291 A CA -0.448 51.459 52.037 -0.216 0.000 0.698 291 A CB 0.587 19.531 19.000 -0.093 0.000 1.261 291 A HN 0.797 nan 8.150 nan 0.000 0.405 292 F N 2.132 122.062 119.950 -0.034 0.000 2.776 292 F HA 0.366 4.893 4.527 0.000 0.000 0.300 292 F C 1.670 177.514 175.800 0.073 0.000 1.116 292 F CA 0.636 58.657 58.000 0.035 0.000 1.375 292 F CB 0.404 39.434 39.000 0.049 0.000 1.109 292 F HN 1.024 nan 8.300 nan 0.000 0.585 293 G N 1.637 110.541 108.800 0.174 0.000 2.755 293 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 293 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 293 G C -1.241 173.667 174.900 0.014 0.000 1.427 293 G CA -0.710 44.421 45.100 0.052 0.000 0.873 293 G HN 0.236 nan 8.290 nan 0.000 0.580 294 E N -1.092 119.028 120.200 -0.133 0.000 2.433 294 E HA 0.726 5.076 4.350 0.000 0.000 0.278 294 E C 0.102 176.357 176.600 -0.575 0.000 0.976 294 E CA -0.553 55.595 56.400 -0.420 0.000 0.793 294 E CB 0.724 30.008 29.700 -0.693 0.000 1.311 294 E HN 1.481 nan 8.360 nan 0.000 0.460 295 F N -0.334 119.494 119.950 -0.202 0.000 2.890 295 F HA -0.146 4.381 4.527 0.000 0.000 0.333 295 F C 0.177 175.842 175.800 -0.225 0.000 1.012 295 F CA 0.225 58.002 58.000 -0.371 0.000 1.090 295 F CB -1.623 37.027 39.000 -0.583 0.000 1.281 295 F HN 0.406 nan 8.300 nan 0.000 0.786 296 A N 0.540 123.314 122.820 -0.075 0.000 2.322 296 A HA 0.617 4.937 4.320 0.000 0.000 0.269 296 A C 1.269 178.835 177.584 -0.029 0.000 1.094 296 A CA 0.257 52.249 52.037 -0.074 0.000 0.807 296 A CB 0.578 19.520 19.000 -0.097 0.000 1.047 296 A HN 0.630 nan 8.150 nan 0.000 0.487 297 T N -2.260 112.288 114.554 -0.008 0.000 3.044 297 T HA 0.164 4.514 4.350 0.000 0.000 0.250 297 T C -0.056 174.647 174.700 0.006 0.000 1.081 297 T CA 0.833 62.935 62.100 0.004 0.000 1.040 297 T CB 0.030 68.915 68.868 0.028 0.000 0.962 297 T HN 0.556 nan 8.240 nan 0.000 0.506 298 D N 0.946 121.350 120.400 0.008 0.000 2.364 298 D HA 0.197 4.837 4.640 0.000 0.000 0.251 298 D C -0.925 175.390 176.300 0.025 0.000 1.282 298 D CA -0.400 53.608 54.000 0.014 0.000 0.927 298 D CB 0.681 41.489 40.800 0.015 0.000 1.267 298 D HN -0.068 nan 8.370 nan 0.000 0.531 299 D N 1.171 121.585 120.400 0.024 0.000 2.538 299 D HA -0.018 4.622 4.640 0.000 0.000 0.234 299 D C 1.367 177.667 176.300 0.000 0.000 1.191 299 D CA 0.154 54.175 54.000 0.035 0.000 0.828 299 D CB 0.378 41.194 40.800 0.026 0.000 0.981 299 D HN 0.356 nan 8.370 nan 0.000 0.490 300 S N -0.911 114.791 115.700 0.004 0.000 2.561 300 S HA 0.035 4.505 4.470 0.000 0.000 0.225 300 S C 0.777 175.368 174.600 -0.014 0.000 0.977 300 S CA -0.184 58.012 58.200 -0.007 0.000 0.926 300 S CB 0.039 63.241 63.200 0.002 0.000 0.769 300 S HN 0.170 nan 8.310 nan 0.000 0.533 301 S N -1.245 114.448 115.700 -0.012 0.000 2.611 301 S HA 0.457 4.927 4.470 0.000 0.000 0.270 301 S C -3.114 171.474 174.600 -0.021 0.000 1.131 301 S CA -1.014 57.172 58.200 -0.024 0.000 0.826 301 S CB 0.823 64.018 63.200 -0.008 0.000 1.095 301 S HN -0.048 nan 8.310 nan 0.000 0.461 302 P HA -0.028 nan 4.420 nan 0.000 0.217 302 P C 0.918 178.223 177.300 0.007 0.000 1.150 302 P CA 1.502 64.560 63.100 -0.070 0.000 0.832 302 P CB -0.025 31.589 31.700 -0.142 0.000 0.787 303 E N -0.085 120.121 120.200 0.010 0.000 2.051 303 E HA -0.158 4.192 4.350 0.000 0.000 0.192 303 E C 1.869 178.489 176.600 0.034 0.000 0.991 303 E CA 1.184 57.599 56.400 0.026 0.000 0.799 303 E CB -0.598 29.117 29.700 0.025 0.000 0.748 303 E HN 0.187 nan 8.360 nan 0.000 0.449 304 K N -0.534 119.886 120.400 0.033 0.000 2.283 304 K HA -0.139 4.181 4.320 0.000 0.000 0.202 304 K C 1.952 178.579 176.600 0.045 0.000 1.048 304 K CA 0.988 57.295 56.287 0.032 0.000 0.948 304 K CB -0.059 32.456 32.500 0.024 0.000 0.742 304 K HN 0.214 nan 8.250 nan 0.000 0.458 305 H N 0.268 119.317 119.070 -0.035 0.000 2.317 305 H HA 0.035 4.591 4.556 0.000 0.000 0.304 305 H C 1.684 177.004 175.328 -0.014 0.000 1.067 305 H CA 1.442 57.466 56.048 -0.039 0.000 1.352 305 H CB -0.035 29.683 29.762 -0.073 0.000 1.398 305 H HN -0.005 nan 8.280 nan 0.000 0.510 306 L N 0.034 121.272 121.223 0.025 0.000 2.013 306 L HA -0.215 4.125 4.340 0.000 0.000 0.212 306 L C 2.819 179.664 176.870 -0.041 0.000 1.073 306 L CA 1.352 56.190 54.840 -0.003 0.000 0.753 306 L CB -0.706 41.390 42.059 0.061 0.000 0.890 306 L HN 0.481 nan 8.230 nan 0.000 0.432 307 A N -0.381 122.429 122.820 -0.016 0.000 1.897 307 A HA -0.162 4.158 4.320 0.000 0.000 0.215 307 A C 2.289 179.862 177.584 -0.020 0.000 1.181 307 A CA 1.945 53.978 52.037 -0.007 0.000 0.620 307 A CB -0.764 18.242 19.000 0.010 0.000 0.821 307 A HN 0.505 nan 8.150 nan 0.000 0.443 308 T N -2.608 111.922 114.554 -0.042 0.000 3.107 308 T HA 0.193 4.543 4.350 0.000 0.000 0.249 308 T C 0.540 175.213 174.700 -0.046 0.000 1.096 308 T CA 0.445 62.529 62.100 -0.028 0.000 1.012 308 T CB -0.391 68.471 68.868 -0.011 0.000 0.977 308 T HN 0.113 nan 8.240 nan 0.000 0.527 309 S N 2.599 118.225 115.700 -0.123 0.000 2.515 309 S HA 0.080 4.550 4.470 0.000 0.000 0.285 309 S C 1.304 175.951 174.600 0.079 0.000 1.265 309 S CA -0.419 57.712 58.200 -0.116 0.000 1.079 309 S CB 0.855 63.903 63.200 -0.252 0.000 0.877 309 S HN 0.518 nan 8.310 nan 0.000 0.493 310 Q N 1.293 121.206 119.800 0.189 0.000 2.124 310 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 310 Q C -0.344 176.020 176.000 0.606 0.000 0.977 310 Q CA 1.034 57.060 55.803 0.372 0.000 0.850 310 Q CB -0.017 29.002 28.738 0.468 0.000 0.901 310 Q HN 0.586 nan 8.270 nan 0.000 0.429 311 F N 2.125 122.223 119.950 0.247 0.000 2.303 311 F HA 0.284 4.811 4.527 0.000 0.000 0.368 311 F C -1.855 173.950 175.800 0.009 0.000 1.105 311 F CA -3.772 54.345 58.000 0.194 0.000 1.153 311 F CB 0.400 39.559 39.000 0.265 0.000 1.362 311 F HN -0.044 nan 8.300 nan 0.000 0.511 312 P HA 0.023 nan 4.420 nan 0.000 0.270 312 P C -0.310 176.987 177.300 -0.005 0.000 1.227 312 P CA 0.004 63.117 63.100 0.021 0.000 0.788 312 P CB 0.974 32.671 31.700 -0.006 0.000 0.926 313 S N -0.773 114.927 115.700 0.001 0.000 2.687 313 S HA 0.814 5.284 4.470 0.000 0.000 0.283 313 S C 0.373 174.979 174.600 0.009 0.000 1.170 313 S CA -0.079 58.135 58.200 0.024 0.000 1.008 313 S CB 1.358 64.593 63.200 0.058 0.000 1.026 313 S HN 0.935 nan 8.310 nan 0.000 0.541 314 G N -0.629 108.175 108.800 0.006 0.000 2.340 314 G HA2 0.397 4.357 3.960 0.000 0.000 0.300 314 G HA3 0.397 4.357 3.960 0.000 0.000 0.300 314 G C -2.081 172.795 174.900 -0.040 0.000 1.488 314 G CA -0.409 44.689 45.100 -0.003 0.000 0.878 314 G HN 0.990 nan 8.290 nan 0.000 0.618 315 V N 1.443 121.340 119.914 -0.028 0.000 2.488 315 V HA 0.718 4.838 4.120 0.000 0.000 0.293 315 V C -0.649 175.456 176.094 0.018 0.000 1.027 315 V CA -0.814 61.446 62.300 -0.068 0.000 0.862 315 V CB 0.775 32.483 31.823 -0.192 0.000 1.008 315 V HN 0.711 nan 8.190 nan 0.000 0.428 316 I N 6.570 127.175 120.570 0.060 0.000 2.321 316 I HA 0.476 4.646 4.170 0.000 0.000 0.291 316 I C 0.350 176.529 176.117 0.103 0.000 0.998 316 I CA 0.000 61.359 61.300 0.098 0.000 1.227 316 I CB 1.930 40.017 38.000 0.145 0.000 1.368 316 I HN 0.584 nan 8.210 nan 0.000 0.466 317 T N 3.957 118.556 114.554 0.075 0.000 2.940 317 T HA 0.668 5.018 4.350 0.000 0.000 0.288 317 T C 0.522 175.248 174.700 0.042 0.000 1.033 317 T CA 0.166 62.301 62.100 0.058 0.000 1.033 317 T CB 1.804 70.715 68.868 0.072 0.000 1.079 317 T HN 1.001 nan 8.240 nan 0.000 0.496 318 G N 1.833 110.646 108.800 0.022 0.000 2.566 318 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 318 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 318 G C -0.068 174.837 174.900 0.009 0.000 1.225 318 G CA 0.080 45.181 45.100 0.001 0.000 0.966 318 G HN 0.767 nan 8.290 nan 0.000 0.560 319 R N 0.146 120.630 120.500 -0.026 0.000 2.698 319 R HA 0.223 4.563 4.340 0.000 0.000 0.422 319 R C -0.639 175.633 176.300 -0.047 0.000 1.073 319 R CA -0.350 55.737 56.100 -0.021 0.000 1.054 319 R CB 0.556 30.693 30.300 -0.271 0.000 1.373 319 R HN 0.425 nan 8.270 nan 0.000 0.593 320 D N 1.678 122.068 120.400 -0.016 0.000 2.367 320 D HA 0.007 4.647 4.640 0.000 0.000 0.255 320 D C 0.919 177.209 176.300 -0.016 0.000 1.300 320 D CA 0.113 54.104 54.000 -0.015 0.000 0.959 320 D CB 0.666 41.468 40.800 0.003 0.000 1.064 320 D HN 0.256 nan 8.370 nan 0.000 0.509 321 L N 2.437 123.640 121.223 -0.033 0.000 2.599 321 L HA 0.163 4.503 4.340 0.000 0.000 0.230 321 L C 2.059 178.933 176.870 0.007 0.000 1.141 321 L CA 0.236 55.057 54.840 -0.030 0.000 0.877 321 L CB 0.142 42.179 42.059 -0.037 0.000 1.009 321 L HN 0.393 nan 8.230 nan 0.000 0.447 322 G N -0.179 108.625 108.800 0.007 0.000 2.838 322 G HA2 -0.004 3.956 3.960 0.000 0.000 0.210 322 G HA3 -0.004 3.956 3.960 0.000 0.000 0.210 322 G C 0.788 175.695 174.900 0.013 0.000 1.153 322 G CA -0.099 45.008 45.100 0.012 0.000 0.778 322 G HN 0.170 nan 8.290 nan 0.000 0.539 323 K N 1.227 121.636 120.400 0.015 0.000 2.624 323 K HA 0.384 4.704 4.320 0.000 0.000 0.200 323 K C -1.100 175.517 176.600 0.027 0.000 1.036 323 K CA -0.353 55.947 56.287 0.022 0.000 1.029 323 K CB 2.222 34.738 32.500 0.027 0.000 1.317 323 K HN -0.083 nan 8.250 nan 0.000 0.555 324 V N 3.982 123.910 119.914 0.023 0.000 2.356 324 V HA 0.036 4.156 4.120 0.000 0.000 0.258 324 V C 0.275 176.389 176.094 0.035 0.000 1.065 324 V CA -0.392 61.922 62.300 0.024 0.000 0.935 324 V CB 0.263 32.093 31.823 0.011 0.000 1.061 324 V HN 0.567 nan 8.190 nan 0.000 0.484 325 D N 3.618 124.048 120.400 0.050 0.000 2.398 325 D HA 0.194 4.835 4.640 0.000 0.000 0.247 325 D C -0.007 176.337 176.300 0.072 0.000 1.227 325 D CA -0.193 53.849 54.000 0.070 0.000 0.980 325 D CB 0.913 41.776 40.800 0.105 0.000 1.106 325 D HN 0.505 nan 8.370 nan 0.000 0.493 326 N N -0.952 117.803 118.700 0.092 0.000 2.509 326 N HA 0.285 5.025 4.740 0.000 0.000 0.287 326 N C -0.685 174.916 175.510 0.152 0.000 1.121 326 N CA -0.729 52.380 53.050 0.098 0.000 0.977 326 N CB 1.597 40.138 38.487 0.089 0.000 1.167 326 N HN 0.057 nan 8.380 nan 0.000 0.476 327 V N 1.345 121.349 119.914 0.151 0.000 2.508 327 V HA 0.016 4.136 4.120 0.000 0.000 0.281 327 V C -0.038 176.218 176.094 0.269 0.000 1.041 327 V CA 0.138 62.573 62.300 0.225 0.000 1.016 327 V CB 0.850 32.801 31.823 0.214 0.000 0.984 327 V HN 0.672 nan 8.190 nan 0.000 0.478 328 D N 4.682 125.330 120.400 0.412 0.000 2.454 328 D HA 0.227 4.867 4.640 0.000 0.000 0.225 328 D C 0.640 177.168 176.300 0.379 0.000 1.081 328 D CA -0.525 53.656 54.000 0.302 0.000 0.864 328 D CB 1.403 42.329 40.800 0.211 0.000 1.040 328 D HN 0.214 nan 8.370 nan 0.000 0.517 329 L N 3.441 124.855 121.223 0.318 0.000 2.261 329 L HA 0.079 4.419 4.340 0.000 0.000 0.216 329 L C 2.318 179.500 176.870 0.521 0.000 1.114 329 L CA 1.497 56.593 54.840 0.427 0.000 0.777 329 L CB -0.797 41.471 42.059 0.347 0.000 0.910 329 L HN 0.638 nan 8.230 nan 0.000 0.440 330 G N -1.912 107.078 108.800 0.315 0.000 2.650 330 G HA2 0.020 3.980 3.960 0.000 0.000 0.214 330 G HA3 0.020 3.980 3.960 0.000 0.000 0.214 330 G C 1.591 176.607 174.900 0.193 0.000 1.136 330 G CA 0.623 45.812 45.100 0.148 0.000 0.789 330 G HN 0.459 nan 8.290 nan 0.000 0.536 331 A N 0.375 123.320 122.820 0.208 0.000 2.021 331 A HA 0.367 4.687 4.320 0.000 0.000 0.216 331 A C 1.183 178.925 177.584 0.263 0.000 1.163 331 A CA -0.170 51.905 52.037 0.064 0.000 0.676 331 A CB -0.108 18.668 19.000 -0.374 0.000 0.818 331 A HN 0.314 nan 8.150 nan 0.000 0.453 332 I N 0.747 121.581 120.570 0.441 0.000 2.775 332 I HA 0.204 4.374 4.170 0.000 0.000 0.290 332 I C 0.069 176.323 176.117 0.229 0.000 1.203 332 I CA 0.558 62.130 61.300 0.452 0.000 1.433 332 I CB -0.084 38.187 38.000 0.451 0.000 1.354 332 I HN 0.567 nan 8.210 nan 0.000 0.579 333 Y N 3.244 123.544 120.300 0.001 0.000 2.750 333 Y HA 0.656 5.206 4.550 0.000 0.000 0.335 333 Y C -1.728 174.063 175.900 -0.183 0.000 1.252 333 Y CA -1.462 56.554 58.100 -0.139 0.000 1.064 333 Y CB 1.092 39.527 38.460 -0.043 0.000 1.321 333 Y HN 0.558 nan 8.280 nan 0.000 0.451 334 E N 1.151 121.330 120.200 -0.035 0.000 2.290 334 E HA 0.376 4.726 4.350 0.000 0.000 0.274 334 E C -1.810 174.801 176.600 0.019 0.000 0.889 334 E CA -1.057 55.248 56.400 -0.157 0.000 0.760 334 E CB 2.717 32.271 29.700 -0.245 0.000 1.206 334 E HN 0.527 nan 8.360 nan 0.000 0.419 335 D N 1.337 121.744 120.400 0.011 0.000 2.332 335 D HA 0.255 4.895 4.640 0.000 0.000 0.252 335 D C 0.651 176.960 176.300 0.016 0.000 1.050 335 D CA -0.547 53.492 54.000 0.066 0.000 0.970 335 D CB 2.439 43.310 40.800 0.118 0.000 1.141 335 D HN 0.352 nan 8.370 nan 0.000 0.485 336 V N -2.131 117.810 119.914 0.045 0.000 3.199 336 V HA 0.167 4.287 4.120 0.000 0.000 0.331 336 V C 1.507 177.656 176.094 0.091 0.000 1.446 336 V CA -0.393 61.955 62.300 0.080 0.000 1.120 336 V CB 0.308 32.187 31.823 0.093 0.000 1.051 336 V HN 0.436 nan 8.190 nan 0.000 0.495 337 K N 0.741 121.174 120.400 0.055 0.000 2.063 337 K HA -0.100 4.220 4.320 0.000 0.000 0.208 337 K C 1.204 177.618 176.600 -0.309 0.000 1.048 337 K CA 2.279 58.517 56.287 -0.082 0.000 0.928 337 K CB -0.159 32.271 32.500 -0.115 0.000 0.713 337 K HN 0.667 nan 8.250 nan 0.000 0.442 338 Y N 0.169 120.378 120.300 -0.152 0.000 2.555 338 Y HA 0.247 4.797 4.550 0.000 0.000 0.259 338 Y C 0.259 175.864 175.900 -0.493 0.000 1.179 338 Y CA -0.727 57.173 58.100 -0.334 0.000 1.230 338 Y CB 0.968 39.221 38.460 -0.344 0.000 1.146 338 Y HN -0.121 nan 8.280 nan 0.000 0.526 339 S N -0.891 114.727 115.700 -0.136 0.000 2.690 339 S HA 0.178 4.648 4.470 0.000 0.000 0.291 339 S C -0.549 173.866 174.600 -0.308 0.000 1.138 339 S CA -0.745 57.309 58.200 -0.243 0.000 1.013 339 S CB 0.762 64.041 63.200 0.131 0.000 1.053 339 S HN 0.281 nan 8.310 nan 0.000 0.539 340 W N 2.822 123.765 121.300 -0.597 0.000 1.564 340 W HA 0.353 5.013 4.660 0.000 0.000 0.448 340 W C -1.052 174.805 176.519 -1.103 0.000 0.601 340 W CA -0.616 56.120 57.345 -1.015 0.000 2.326 340 W CB -1.341 27.073 29.460 -1.742 0.000 1.355 340 W HN 0.534 nan 8.180 nan 0.000 0.382 341 Y N -0.004 120.230 120.300 -0.110 0.000 2.605 341 Y HA 0.587 5.138 4.550 0.000 0.000 0.343 341 Y C 0.542 176.382 175.900 -0.100 0.000 1.036 341 Y CA -1.874 56.192 58.100 -0.057 0.000 1.065 341 Y CB 0.332 38.789 38.460 -0.004 0.000 1.288 341 Y HN -0.021 nan 8.280 nan 0.000 0.481 342 A N 3.205 126.086 122.820 0.102 0.000 2.520 342 A HA 0.326 4.646 4.320 0.000 0.000 0.235 342 A C -2.225 175.380 177.584 0.035 0.000 1.065 342 A CA -0.897 51.158 52.037 0.029 0.000 0.764 342 A CB -0.730 18.297 19.000 0.045 0.000 1.002 342 A HN 0.460 nan 8.150 nan 0.000 0.502 343 P HA 0.356 nan 4.420 nan 0.000 0.274 343 P C 0.812 178.126 177.300 0.022 0.000 1.246 343 P CA 0.971 64.085 63.100 0.024 0.000 0.795 343 P CB 0.956 32.665 31.700 0.016 0.000 1.006 344 G N 0.064 108.875 108.800 0.018 0.000 2.258 344 G HA2 -0.204 3.756 3.960 0.000 0.000 0.233 344 G HA3 -0.204 3.756 3.960 0.000 0.000 0.233 344 G C 0.869 175.776 174.900 0.011 0.000 1.006 344 G CA 0.100 45.207 45.100 0.012 0.000 0.620 344 G HN 0.869 nan 8.290 nan 0.000 0.511 345 G N 0.780 109.591 108.800 0.019 0.000 3.518 345 G HA2 0.435 4.395 3.960 0.000 0.000 0.273 345 G HA3 0.435 4.395 3.960 0.000 0.000 0.273 345 G C -0.062 174.844 174.900 0.010 0.000 1.199 345 G CA 0.362 45.468 45.100 0.010 0.000 0.899 345 G HN 0.531 nan 8.290 nan 0.000 0.533 346 D N 0.683 121.094 120.400 0.019 0.000 2.264 346 D HA 0.399 5.039 4.640 0.000 0.000 0.250 346 D C 1.063 177.383 176.300 0.033 0.000 1.113 346 D CA 0.475 54.499 54.000 0.040 0.000 0.871 346 D CB 1.713 42.540 40.800 0.045 0.000 1.167 346 D HN 0.219 nan 8.370 nan 0.000 0.447 347 G N 1.828 110.685 108.800 0.094 0.000 2.130 347 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 347 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 347 G C 0.204 175.097 174.900 -0.012 0.000 0.999 347 G CA -0.310 44.793 45.100 0.006 0.000 0.686 347 G HN 0.384 nan 8.290 nan 0.000 0.515 348 K N 0.807 121.236 120.400 0.047 0.000 2.205 348 K HA 0.462 4.782 4.320 0.000 0.000 0.279 348 K C 0.546 177.158 176.600 0.020 0.000 1.027 348 K CA -0.662 55.632 56.287 0.012 0.000 0.932 348 K CB 0.416 32.902 32.500 -0.024 0.000 1.032 348 K HN 0.376 nan 8.250 nan 0.000 0.466 349 H N 4.186 123.212 119.070 -0.073 0.000 2.582 349 H HA 0.098 4.654 4.556 0.000 0.000 0.345 349 H C -1.814 173.330 175.328 -0.306 0.000 1.104 349 H CA -1.873 54.083 56.048 -0.152 0.000 1.390 349 H CB 1.405 31.097 29.762 -0.117 0.000 1.461 349 H HN 0.396 nan 8.280 nan 0.000 0.551 350 P HA -0.230 nan 4.420 nan 0.000 0.218 350 P C 0.785 177.767 177.300 -0.531 0.000 1.154 350 P CA 1.538 63.987 63.100 -1.085 0.000 0.872 350 P CB -0.100 30.096 31.700 -2.507 0.000 0.790 351 Y N -0.637 119.520 120.300 -0.237 0.000 2.483 351 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 351 Y C 1.265 177.168 175.900 0.004 0.000 1.143 351 Y CA 0.984 59.099 58.100 0.025 0.000 1.289 351 Y CB -0.717 37.837 38.460 0.157 0.000 0.983 351 Y HN 0.073 nan 8.280 nan 0.000 0.556 352 D N -1.298 119.176 120.400 0.124 0.000 2.501 352 D HA 0.159 4.799 4.640 0.000 0.000 0.224 352 D C 1.036 177.340 176.300 0.006 0.000 1.202 352 D CA 0.123 54.162 54.000 0.066 0.000 0.829 352 D CB 0.012 40.851 40.800 0.065 0.000 1.023 352 D HN 0.148 nan 8.370 nan 0.000 0.499 353 G N 0.500 109.275 108.800 -0.041 0.000 2.647 353 G HA2 0.293 4.253 3.960 0.000 0.000 0.234 353 G HA3 0.293 4.253 3.960 0.000 0.000 0.234 353 G C 0.009 174.894 174.900 -0.024 0.000 1.252 353 G CA 0.106 45.166 45.100 -0.066 0.000 0.846 353 G HN 0.041 nan 8.290 nan 0.000 0.589 354 V N 0.874 120.763 119.914 -0.040 0.000 2.569 354 V HA 0.397 4.517 4.120 0.000 0.000 0.301 354 V C -0.215 175.854 176.094 -0.041 0.000 1.044 354 V CA -0.703 61.588 62.300 -0.015 0.000 0.874 354 V CB 2.151 33.971 31.823 -0.006 0.000 1.002 354 V HN 0.820 nan 8.190 nan 0.000 0.424 355 T N 2.828 117.397 114.554 0.024 0.000 3.042 355 T HA 0.322 4.672 4.350 0.000 0.000 0.356 355 T C -0.640 174.172 174.700 0.187 0.000 1.233 355 T CA -0.264 61.871 62.100 0.058 0.000 1.038 355 T CB 0.392 69.356 68.868 0.159 0.000 1.089 355 T HN 0.566 nan 8.240 nan 0.000 0.531 356 D N 4.952 125.495 120.400 0.237 0.000 2.458 356 D HA 0.257 4.897 4.640 0.000 0.000 0.258 356 D C -2.262 174.219 176.300 0.301 0.000 1.134 356 D CA -2.083 52.051 54.000 0.224 0.000 0.915 356 D CB 1.354 42.237 40.800 0.139 0.000 1.028 356 D HN 0.199 nan 8.370 nan 0.000 0.508 357 P HA 0.055 nan 4.420 nan 0.000 0.264 357 P C -0.338 176.962 177.300 0.001 0.000 1.193 357 P CA -0.075 63.007 63.100 -0.031 0.000 0.763 357 P CB 0.826 32.309 31.700 -0.362 0.000 0.810 358 K N 4.105 124.451 120.400 -0.090 0.000 2.761 358 K HA 0.166 4.486 4.320 0.000 0.000 0.257 358 K C -1.346 175.117 176.600 -0.228 0.000 1.053 358 K CA -0.693 55.533 56.287 -0.101 0.000 1.035 358 K CB 0.766 33.199 32.500 -0.112 0.000 1.267 358 K HN 0.371 nan 8.250 nan 0.000 0.505 359 Y N 2.361 122.451 120.300 -0.349 0.000 2.379 359 Y HA 0.018 4.568 4.550 0.000 0.000 0.337 359 Y C 1.273 176.878 175.900 -0.491 0.000 1.238 359 Y CA 1.274 58.937 58.100 -0.729 0.000 1.405 359 Y CB 1.106 39.254 38.460 -0.520 0.000 1.310 359 Y HN 0.729 nan 8.280 nan 0.000 0.569 360 T N 1.198 114.978 114.554 -1.289 0.000 3.330 360 T HA 0.377 4.727 4.350 0.000 0.000 0.185 360 T C -0.544 173.744 174.700 -0.687 0.000 0.874 360 T CA 0.122 61.876 62.100 -0.578 0.000 1.268 360 T CB 0.221 69.015 68.868 -0.124 0.000 1.866 360 T HN 0.656 nan 8.240 nan 0.000 0.395 361 K N -0.393 119.699 120.400 -0.512 0.000 2.533 361 K HA 0.635 4.955 4.320 0.000 0.000 0.284 361 K C -1.374 175.196 176.600 -0.049 0.000 1.025 361 K CA -1.088 55.045 56.287 -0.257 0.000 0.900 361 K CB 1.192 33.653 32.500 -0.065 0.000 1.519 361 K HN 0.323 nan 8.250 nan 0.000 0.432 362 L N 2.233 123.509 121.223 0.089 0.000 2.416 362 L HA 0.104 4.444 4.340 0.000 0.000 0.272 362 L C -0.657 176.299 176.870 0.144 0.000 1.161 362 L CA 0.597 55.562 54.840 0.208 0.000 0.845 362 L CB 0.124 42.284 42.059 0.168 0.000 1.119 362 L HN 0.825 nan 8.230 nan 0.000 0.464 363 D N 2.224 122.722 120.400 0.164 0.000 2.828 363 D HA -0.212 4.428 4.640 0.000 0.000 0.241 363 D C 0.544 176.828 176.300 -0.027 0.000 1.142 363 D CA 0.884 54.884 54.000 0.001 0.000 0.755 363 D CB -0.630 40.132 40.800 -0.063 0.000 1.014 363 D HN 0.628 nan 8.370 nan 0.000 0.420 364 D N 0.054 120.486 120.400 0.053 0.000 2.240 364 D HA -0.035 4.605 4.640 0.000 0.000 0.206 364 D C 1.516 177.816 176.300 -0.000 0.000 0.963 364 D CA 1.000 55.028 54.000 0.047 0.000 0.863 364 D CB 0.304 41.188 40.800 0.141 0.000 0.973 364 D HN 0.408 nan 8.370 nan 0.000 0.501 365 K N -1.041 119.364 120.400 0.009 0.000 3.467 365 K HA -0.192 4.128 4.320 0.000 0.000 0.375 365 K C 0.820 177.609 176.600 0.315 0.000 0.589 365 K CA 1.812 58.132 56.287 0.055 0.000 1.651 365 K CB -1.192 31.269 32.500 -0.066 0.000 1.135 365 K HN 0.101 nan 8.250 nan 0.000 0.459 366 D N -0.429 120.017 120.400 0.077 0.000 2.271 366 D HA 0.058 4.698 4.640 0.000 0.000 0.206 366 D C -0.121 175.847 176.300 -0.554 0.000 0.967 366 D CA 1.052 54.920 54.000 -0.220 0.000 0.867 366 D CB 0.163 40.774 40.800 -0.315 0.000 0.960 366 D HN 0.438 nan 8.370 nan 0.000 0.509 367 H N -0.974 118.065 119.070 -0.052 0.000 3.239 367 H HA 0.161 4.717 4.556 0.000 0.000 0.320 367 H C -0.813 174.129 175.328 -0.643 0.000 1.074 367 H CA -0.570 55.251 56.048 -0.379 0.000 1.553 367 H CB 0.650 30.259 29.762 -0.256 0.000 1.752 367 H HN -0.040 nan 8.280 nan 0.000 0.513 368 Y N 1.160 120.944 120.300 -0.859 0.000 2.768 368 Y HA 0.595 5.145 4.550 0.000 0.000 0.249 368 Y C -0.424 174.710 175.900 -1.277 0.000 1.146 368 Y CA -0.649 56.825 58.100 -1.042 0.000 1.171 368 Y CB 0.569 38.855 38.460 -0.290 0.000 1.249 368 Y HN 0.345 nan 8.280 nan 0.000 0.567 369 S N -0.723 113.964 115.700 -1.688 0.000 2.543 369 S HA 0.246 4.716 4.470 0.000 0.000 0.274 369 S C -1.253 173.098 174.600 -0.415 0.000 1.149 369 S CA -0.664 57.083 58.200 -0.755 0.000 0.866 369 S CB 0.199 63.159 63.200 -0.400 0.000 1.111 369 S HN 0.427 nan 8.310 nan 0.000 0.457 370 W N 2.767 124.180 121.300 0.189 0.000 3.256 370 W HA 0.359 5.019 4.660 0.000 0.000 0.269 370 W C 0.910 177.630 176.519 0.336 0.000 1.310 370 W CA -0.400 57.117 57.345 0.288 0.000 1.673 370 W CB 0.306 30.020 29.460 0.423 0.000 1.115 370 W HN 0.282 nan 8.180 nan 0.000 0.686 371 M N 0.853 120.676 119.600 0.372 0.000 2.342 371 M HA 0.219 4.699 4.480 0.000 0.000 0.332 371 M C 0.464 176.866 176.300 0.171 0.000 1.166 371 M CA -0.099 55.341 55.300 0.233 0.000 1.086 371 M CB 1.362 34.030 32.600 0.114 0.000 1.541 371 M HN -0.262 nan 8.290 nan 0.000 0.462 372 K N 0.784 121.224 120.400 0.067 0.000 2.127 372 K HA 0.599 4.919 4.320 0.000 0.000 0.240 372 K C -0.465 176.073 176.600 -0.103 0.000 1.024 372 K CA -0.595 55.675 56.287 -0.029 0.000 0.918 372 K CB 0.930 33.344 32.500 -0.143 0.000 1.108 372 K HN 0.725 nan 8.250 nan 0.000 0.485 373 A N 2.572 125.316 122.820 -0.127 0.000 2.654 373 A HA 0.352 4.672 4.320 0.000 0.000 0.345 373 A C -2.473 174.939 177.584 -0.287 0.000 1.368 373 A CA -1.695 50.240 52.037 -0.170 0.000 0.895 373 A CB 0.044 18.983 19.000 -0.102 0.000 1.143 373 A HN 0.290 nan 8.150 nan 0.000 0.490 374 P HA 0.259 nan 4.420 nan 0.000 0.271 374 P C -0.406 176.512 177.300 -0.635 0.000 1.233 374 P CA 0.169 62.778 63.100 -0.817 0.000 0.764 374 P CB 0.657 31.408 31.700 -1.582 0.000 0.825 375 R N 2.597 122.713 120.500 -0.640 0.000 2.803 375 R HA 0.340 4.680 4.340 0.000 0.000 0.276 375 R C 0.032 176.224 176.300 -0.179 0.000 0.978 375 R CA -0.726 55.152 56.100 -0.369 0.000 0.939 375 R CB 1.109 31.081 30.300 -0.547 0.000 1.179 375 R HN 0.415 nan 8.270 nan 0.000 0.472 376 Y N 1.797 122.151 120.300 0.089 0.000 2.380 376 Y HA 0.196 4.746 4.550 0.000 0.000 0.255 376 Y C 0.548 176.606 175.900 0.262 0.000 1.051 376 Y CA 1.326 59.553 58.100 0.212 0.000 1.097 376 Y CB 0.374 38.946 38.460 0.185 0.000 1.034 376 Y HN 0.330 nan 8.280 nan 0.000 0.479 377 K N 0.107 120.529 120.400 0.038 0.000 2.981 377 K HA 0.360 4.680 4.320 0.000 0.000 0.213 377 K C 0.039 176.734 176.600 0.159 0.000 1.154 377 K CA 0.481 56.767 56.287 -0.002 0.000 1.111 377 K CB 0.363 32.781 32.500 -0.135 0.000 0.975 377 K HN 0.720 nan 8.250 nan 0.000 0.462 378 G N 1.653 110.625 108.800 0.287 0.000 2.211 378 G HA2 -0.240 3.720 3.960 0.000 0.000 0.201 378 G HA3 -0.240 3.720 3.960 0.000 0.000 0.201 378 G C -0.194 174.804 174.900 0.164 0.000 0.997 378 G CA -0.317 44.935 45.100 0.254 0.000 0.652 378 G HN 0.368 nan 8.290 nan 0.000 0.500 379 K N 0.161 120.655 120.400 0.156 0.000 2.267 379 K HA 0.881 5.201 4.320 0.000 0.000 0.246 379 K C 0.121 176.800 176.600 0.131 0.000 0.954 379 K CA -0.320 56.039 56.287 0.121 0.000 0.824 379 K CB 2.399 34.968 32.500 0.114 0.000 1.167 379 K HN 0.779 nan 8.250 nan 0.000 0.431 380 A N 3.036 125.905 122.820 0.081 0.000 2.371 380 A HA 0.471 4.791 4.320 0.000 0.000 0.257 380 A C -0.340 177.295 177.584 0.086 0.000 1.089 380 A CA -0.404 51.688 52.037 0.092 0.000 0.794 380 A CB 0.159 19.174 19.000 0.024 0.000 1.029 380 A HN 0.666 nan 8.150 nan 0.000 0.488 381 M N 1.648 121.332 119.600 0.140 0.000 2.327 381 M HA 0.316 4.796 4.480 0.000 0.000 0.298 381 M C -0.389 175.891 176.300 -0.033 0.000 1.065 381 M CA -0.229 55.053 55.300 -0.030 0.000 0.916 381 M CB 1.698 34.165 32.600 -0.223 0.000 1.630 381 M HN 0.940 nan 8.290 nan 0.000 0.442 382 E N 2.958 123.081 120.200 -0.128 0.000 2.227 382 E HA 0.553 4.903 4.350 0.000 0.000 0.282 382 E C -1.139 175.464 176.600 0.004 0.000 1.015 382 E CA -0.610 55.792 56.400 0.004 0.000 0.823 382 E CB 1.233 30.939 29.700 0.010 0.000 1.081 382 E HN 0.545 nan 8.360 nan 0.000 0.396 383 V N 1.213 121.147 119.914 0.033 0.000 2.960 383 V HA 1.001 5.121 4.120 0.000 0.000 0.315 383 V C 0.392 176.513 176.094 0.046 0.000 1.087 383 V CA 0.209 62.468 62.300 -0.067 0.000 0.982 383 V CB 1.010 32.665 31.823 -0.280 0.000 1.039 383 V HN 1.010 nan 8.190 nan 0.000 0.437 384 G N 2.261 111.066 108.800 0.009 0.000 2.318 384 G HA2 0.057 4.017 3.960 0.000 0.000 0.367 384 G HA3 0.057 4.017 3.960 0.000 0.000 0.367 384 G C -2.260 172.662 174.900 0.036 0.000 1.260 384 G CA 0.007 45.130 45.100 0.038 0.000 1.055 384 G HN 0.710 nan 8.290 nan 0.000 0.484 385 P HA -0.119 nan 4.420 nan 0.000 0.216 385 P C 2.196 179.437 177.300 -0.097 0.000 1.157 385 P CA 1.881 64.985 63.100 0.008 0.000 0.880 385 P CB 0.081 31.743 31.700 -0.064 0.000 0.791 386 L N -0.132 121.001 121.223 -0.150 0.000 2.046 386 L HA -0.084 4.256 4.340 0.000 0.000 0.208 386 L C 2.622 179.268 176.870 -0.372 0.000 1.077 386 L CA 2.030 56.662 54.840 -0.347 0.000 0.747 386 L CB -1.688 40.237 42.059 -0.223 0.000 0.896 386 L HN -0.078 nan 8.230 nan 0.000 0.432 387 A N -0.713 122.082 122.820 -0.041 0.000 1.877 387 A HA -0.246 4.074 4.320 0.000 0.000 0.216 387 A C 2.490 180.008 177.584 -0.110 0.000 1.186 387 A CA 1.866 53.929 52.037 0.043 0.000 0.620 387 A CB -0.582 18.524 19.000 0.176 0.000 0.822 387 A HN 0.438 nan 8.150 nan 0.000 0.443 388 R N -1.190 119.239 120.500 -0.119 0.000 2.083 388 R HA -0.116 4.224 4.340 0.000 0.000 0.237 388 R C 2.409 178.444 176.300 -0.442 0.000 1.137 388 R CA 2.035 58.016 56.100 -0.197 0.000 0.951 388 R CB -0.693 29.579 30.300 -0.047 0.000 0.851 388 R HN 0.563 nan 8.270 nan 0.000 0.434 389 T N 0.463 114.789 114.554 -0.380 0.000 2.684 389 T HA -0.145 4.205 4.350 0.000 0.000 0.267 389 T C 1.550 176.055 174.700 -0.326 0.000 1.036 389 T CA 1.485 63.348 62.100 -0.395 0.000 1.148 389 T CB -0.327 68.365 68.868 -0.294 0.000 0.863 389 T HN 0.178 nan 8.240 nan 0.000 0.436 390 F N 0.584 120.309 119.950 -0.375 0.000 2.046 390 F HA -0.077 4.450 4.527 0.000 0.000 0.297 390 F C 2.306 177.967 175.800 -0.232 0.000 1.123 390 F CA 0.789 58.569 58.000 -0.366 0.000 1.199 390 F CB -0.331 38.287 39.000 -0.638 0.000 0.972 390 F HN 0.075 nan 8.300 nan 0.000 0.474 391 I N 0.013 120.554 120.570 -0.047 0.000 2.163 391 I HA -0.344 3.826 4.170 0.000 0.000 0.243 391 I C 2.608 178.644 176.117 -0.135 0.000 1.085 391 I CA 1.322 62.575 61.300 -0.077 0.000 1.347 391 I CB -0.635 37.312 38.000 -0.089 0.000 1.044 391 I HN 0.118 nan 8.210 nan 0.000 0.408 392 A N -0.328 122.296 122.820 -0.327 0.000 1.902 392 A HA -0.276 4.044 4.320 0.000 0.000 0.217 392 A C 2.295 179.760 177.584 -0.199 0.000 1.181 392 A CA 1.583 53.346 52.037 -0.457 0.000 0.623 392 A CB -1.025 17.154 19.000 -1.368 0.000 0.818 392 A HN 0.515 nan 8.150 nan 0.000 0.443 393 Y N 0.444 120.606 120.300 -0.230 0.000 2.133 393 Y HA -0.055 4.495 4.550 0.000 0.000 0.287 393 Y C 2.692 178.574 175.900 -0.030 0.000 1.134 393 Y CA 1.391 59.460 58.100 -0.052 0.000 1.133 393 Y CB -0.472 37.986 38.460 -0.004 0.000 0.987 393 Y HN 0.307 nan 8.280 nan 0.000 0.502 394 A N 0.079 122.985 122.820 0.144 0.000 2.032 394 A HA -0.241 4.079 4.320 0.000 0.000 0.221 394 A C 2.057 179.626 177.584 -0.025 0.000 1.165 394 A CA 2.073 54.147 52.037 0.062 0.000 0.645 394 A CB -0.569 18.463 19.000 0.053 0.000 0.807 394 A HN 0.545 nan 8.150 nan 0.000 0.453 395 K N -1.868 118.504 120.400 -0.046 0.000 2.404 395 K HA 0.241 4.561 4.320 0.000 0.000 0.194 395 K C 0.927 177.490 176.600 -0.063 0.000 1.023 395 K CA 0.460 56.719 56.287 -0.046 0.000 1.094 395 K CB 0.041 32.519 32.500 -0.037 0.000 0.841 395 K HN 0.659 nan 8.250 nan 0.000 0.523 396 G N 1.876 110.606 108.800 -0.117 0.000 2.160 396 G HA2 -0.263 3.698 3.960 0.000 0.000 0.244 396 G HA3 -0.263 3.698 3.960 0.000 0.000 0.244 396 G C -0.190 174.671 174.900 -0.064 0.000 1.022 396 G CA -0.216 44.805 45.100 -0.133 0.000 0.741 396 G HN 0.277 nan 8.290 nan 0.000 0.508 397 Q N 0.196 119.985 119.800 -0.019 0.000 2.244 397 Q HA 0.152 4.492 4.340 0.000 0.000 0.276 397 Q C -0.572 175.485 176.000 0.095 0.000 1.122 397 Q CA -0.981 54.872 55.803 0.083 0.000 0.920 397 Q CB 0.791 29.623 28.738 0.156 0.000 1.186 397 Q HN 0.263 nan 8.270 nan 0.000 0.393 398 P HA -0.247 nan 4.420 nan 0.000 0.214 398 P C 0.582 177.894 177.300 0.020 0.000 1.164 398 P CA 1.557 64.669 63.100 0.019 0.000 0.942 398 P CB 0.255 31.965 31.700 0.016 0.000 0.791 399 D N -1.691 118.720 120.400 0.018 0.000 2.133 399 D HA -0.182 4.458 4.640 0.000 0.000 0.192 399 D C 1.864 178.085 176.300 -0.132 0.000 1.001 399 D CA 1.261 55.212 54.000 -0.082 0.000 0.844 399 D CB -1.022 39.701 40.800 -0.128 0.000 0.944 399 D HN 0.179 nan 8.370 nan 0.000 0.447 400 F N 1.082 121.003 119.950 -0.049 0.000 2.171 400 F HA -0.097 4.430 4.527 0.000 0.000 0.300 400 F C 2.416 178.271 175.800 0.091 0.000 1.090 400 F CA 0.995 58.982 58.000 -0.022 0.000 1.293 400 F CB -0.082 38.893 39.000 -0.041 0.000 1.013 400 F HN -0.136 nan 8.300 nan 0.000 0.486 401 K N 0.578 121.092 120.400 0.190 0.000 2.002 401 K HA -0.196 4.124 4.320 0.000 0.000 0.209 401 K C 2.012 178.686 176.600 0.125 0.000 1.048 401 K CA 1.591 57.941 56.287 0.106 0.000 0.930 401 K CB -0.209 32.220 32.500 -0.119 0.000 0.714 401 K HN 0.235 nan 8.250 nan 0.000 0.438 402 K N 0.336 120.755 120.400 0.030 0.000 1.987 402 K HA -0.168 4.152 4.320 0.000 0.000 0.216 402 K C 2.136 178.726 176.600 -0.016 0.000 1.051 402 K CA 1.896 58.179 56.287 -0.007 0.000 0.942 402 K CB -0.451 32.020 32.500 -0.048 0.000 0.722 402 K HN -0.057 nan 8.250 nan 0.000 0.444 403 V N 1.164 121.045 119.914 -0.056 0.000 2.295 403 V HA -0.220 3.900 4.120 0.000 0.000 0.246 403 V C 2.344 178.399 176.094 -0.065 0.000 1.049 403 V CA 1.567 63.809 62.300 -0.098 0.000 1.024 403 V CB -0.475 31.235 31.823 -0.188 0.000 0.648 403 V HN 0.129 nan 8.190 nan 0.000 0.447 404 V N 0.404 120.319 119.914 0.002 0.000 2.343 404 V HA -0.261 3.859 4.120 0.000 0.000 0.247 404 V C 2.286 178.362 176.094 -0.030 0.000 1.051 404 V CA 2.270 64.549 62.300 -0.035 0.000 1.036 404 V CB -0.684 31.110 31.823 -0.047 0.000 0.654 404 V HN 0.578 nan 8.190 nan 0.000 0.451 405 D N -0.746 119.693 120.400 0.066 0.000 2.178 405 D HA -0.140 4.500 4.640 0.000 0.000 0.202 405 D C 2.061 178.356 176.300 -0.008 0.000 0.974 405 D CA 0.959 54.989 54.000 0.049 0.000 0.841 405 D CB -0.273 40.586 40.800 0.098 0.000 0.953 405 D HN 0.309 nan 8.370 nan 0.000 0.478 406 M N 0.895 120.478 119.600 -0.028 0.000 2.175 406 M HA -0.120 4.360 4.480 0.000 0.000 0.264 406 M C 1.784 178.042 176.300 -0.071 0.000 1.063 406 M CA 1.085 56.354 55.300 -0.053 0.000 1.119 406 M CB -0.227 32.331 32.600 -0.070 0.000 1.377 406 M HN -0.153 nan 8.290 nan 0.000 0.415 407 V N 0.893 120.755 119.914 -0.087 0.000 2.255 407 V HA -0.249 3.871 4.120 0.000 0.000 0.243 407 V C 2.540 178.580 176.094 -0.089 0.000 1.038 407 V CA 1.050 63.286 62.300 -0.107 0.000 1.008 407 V CB -0.888 30.853 31.823 -0.137 0.000 0.645 407 V HN 0.348 nan 8.190 nan 0.000 0.449 408 L N 1.159 122.332 121.223 -0.082 0.000 2.081 408 L HA -0.150 4.190 4.340 0.000 0.000 0.212 408 L C 2.416 179.258 176.870 -0.047 0.000 1.080 408 L CA 2.370 57.171 54.840 -0.066 0.000 0.754 408 L CB -1.694 40.328 42.059 -0.062 0.000 0.893 408 L HN 0.386 nan 8.230 nan 0.000 0.433 409 G N -1.396 107.379 108.800 -0.042 0.000 2.454 409 G HA2 -0.293 3.667 3.960 0.000 0.000 0.214 409 G HA3 -0.293 3.667 3.960 0.000 0.000 0.214 409 G C 1.711 176.583 174.900 -0.047 0.000 1.217 409 G CA 0.711 45.790 45.100 -0.036 0.000 0.799 409 G HN 0.255 nan 8.290 nan 0.000 0.538 410 K N -0.532 119.832 120.400 -0.059 0.000 2.218 410 K HA -0.006 4.314 4.320 0.000 0.000 0.205 410 K C 2.080 178.636 176.600 -0.074 0.000 1.046 410 K CA 0.699 56.946 56.287 -0.068 0.000 0.933 410 K CB -0.254 32.198 32.500 -0.080 0.000 0.728 410 K HN 0.234 nan 8.250 nan 0.000 0.454 411 L N -0.225 120.955 121.223 -0.071 0.000 2.529 411 L HA 0.168 4.508 4.340 0.000 0.000 0.223 411 L C 0.599 177.439 176.870 -0.051 0.000 1.113 411 L CA 0.871 55.670 54.840 -0.068 0.000 0.861 411 L CB -0.434 41.585 42.059 -0.068 0.000 1.012 411 L HN 0.188 nan 8.230 nan 0.000 0.461 412 S N -0.525 115.149 115.700 -0.043 0.000 3.581 412 S HA -0.127 4.343 4.470 0.000 0.000 0.354 412 S C 0.208 174.796 174.600 -0.020 0.000 1.059 412 S CA 0.640 58.822 58.200 -0.031 0.000 1.060 412 S CB -1.417 61.763 63.200 -0.033 0.000 0.908 412 S HN 0.283 nan 8.310 nan 0.000 0.475 413 V N -2.360 117.543 119.914 -0.018 0.000 3.019 413 V HA 0.779 4.899 4.120 0.000 0.000 0.317 413 V C -1.110 174.982 176.094 -0.003 0.000 1.094 413 V CA -1.958 60.339 62.300 -0.005 0.000 1.000 413 V CB 0.731 32.553 31.823 -0.002 0.000 1.060 413 V HN 0.089 nan 8.190 nan 0.000 0.443 414 P HA 0.342 nan 4.420 nan 0.000 0.211 414 P C 0.521 177.826 177.300 0.009 0.000 1.158 414 P CA 1.754 64.864 63.100 0.017 0.000 0.704 414 P CB 0.240 31.958 31.700 0.030 0.000 0.618 415 A N -3.951 118.888 122.820 0.033 0.000 2.458 415 A HA 0.065 4.385 4.320 0.000 0.000 0.152 415 A C 1.708 179.381 177.584 0.149 0.000 1.790 415 A CA 0.686 52.735 52.037 0.020 0.000 1.327 415 A CB -1.297 17.686 19.000 -0.028 0.000 1.572 415 A HN 0.253 nan 8.150 nan 0.000 0.416 416 T N 0.121 114.769 114.554 0.157 0.000 2.962 416 T HA 0.064 4.414 4.350 0.000 0.000 0.270 416 T C 1.792 176.658 174.700 0.277 0.000 1.088 416 T CA 2.046 64.287 62.100 0.236 0.000 1.127 416 T CB -0.386 68.532 68.868 0.084 0.000 0.883 416 T HN 0.721 nan 8.240 nan 0.000 0.493 417 A N 0.627 123.545 122.820 0.164 0.000 2.066 417 A HA 0.173 4.493 4.320 0.000 0.000 0.218 417 A C 2.133 179.794 177.584 0.129 0.000 1.157 417 A CA 0.773 52.885 52.037 0.124 0.000 0.670 417 A CB -0.524 18.514 19.000 0.062 0.000 0.804 417 A HN 0.585 nan 8.150 nan 0.000 0.453 418 L N -0.635 120.661 121.223 0.121 0.000 2.275 418 L HA -0.095 4.245 4.340 0.000 0.000 0.215 418 L C 0.686 177.614 176.870 0.096 0.000 1.119 418 L CA 0.346 55.176 54.840 -0.016 0.000 0.790 418 L CB -0.588 41.308 42.059 -0.271 0.000 0.919 418 L HN 0.423 nan 8.230 nan 0.000 0.443 419 H N 1.362 120.620 119.070 0.313 0.000 3.460 419 H HA 0.154 4.710 4.556 0.000 0.000 0.238 419 H C 0.228 175.673 175.328 0.195 0.000 1.752 419 H CA 0.456 56.707 56.048 0.338 0.000 1.503 419 H CB -0.297 29.621 29.762 0.260 0.000 1.830 419 H HN 0.347 nan 8.280 nan 0.000 0.614 420 S N -0.552 115.282 115.700 0.224 0.000 2.660 420 S HA 0.054 4.524 4.470 0.000 0.000 0.264 420 S C 0.790 175.467 174.600 0.128 0.000 1.131 420 S CA -0.672 57.632 58.200 0.173 0.000 0.846 420 S CB 1.220 64.522 63.200 0.169 0.000 1.151 420 S HN 0.166 nan 8.310 nan 0.000 0.486 421 T N 1.141 115.822 114.554 0.212 0.000 2.857 421 T HA 0.048 4.398 4.350 0.000 0.000 0.266 421 T C 1.688 176.532 174.700 0.239 0.000 1.048 421 T CA 1.113 63.368 62.100 0.258 0.000 1.139 421 T CB -0.426 68.757 68.868 0.524 0.000 0.874 421 T HN 0.465 nan 8.240 nan 0.000 0.455 422 L N 1.366 122.750 121.223 0.267 0.000 2.046 422 L HA 0.005 4.345 4.340 0.000 0.000 0.208 422 L C 2.584 179.459 176.870 0.008 0.000 1.077 422 L CA 2.011 56.923 54.840 0.120 0.000 0.747 422 L CB -1.565 40.595 42.059 0.168 0.000 0.896 422 L HN 0.348 nan 8.230 nan 0.000 0.432 423 G N -0.642 108.164 108.800 0.010 0.000 2.433 423 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 423 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 423 G C 1.802 176.609 174.900 -0.155 0.000 1.186 423 G CA 0.755 45.798 45.100 -0.095 0.000 0.779 423 G HN 0.328 nan 8.290 nan 0.000 0.543 424 R N -0.216 120.215 120.500 -0.115 0.000 2.091 424 R HA -0.097 4.243 4.340 0.000 0.000 0.238 424 R C 2.734 178.978 176.300 -0.095 0.000 1.136 424 R CA 2.015 58.028 56.100 -0.145 0.000 0.959 424 R CB -0.472 29.709 30.300 -0.198 0.000 0.856 424 R HN 0.369 nan 8.270 nan 0.000 0.437 425 T N 0.098 114.642 114.554 -0.017 0.000 2.746 425 T HA -0.095 4.255 4.350 0.000 0.000 0.267 425 T C 1.786 176.466 174.700 -0.035 0.000 1.039 425 T CA 1.301 63.435 62.100 0.056 0.000 1.142 425 T CB -0.243 68.666 68.868 0.069 0.000 0.866 425 T HN 0.435 nan 8.240 nan 0.000 0.444 426 A N 1.394 124.145 122.820 -0.115 0.000 1.929 426 A HA 0.316 4.636 4.320 0.000 0.000 0.216 426 A C 2.664 180.136 177.584 -0.188 0.000 1.176 426 A CA 1.534 53.465 52.037 -0.177 0.000 0.628 426 A CB -1.076 17.814 19.000 -0.182 0.000 0.816 426 A HN 0.482 nan 8.150 nan 0.000 0.444 427 A N 0.117 122.825 122.820 -0.187 0.000 1.917 427 A HA -0.235 4.085 4.320 0.000 0.000 0.219 427 A C 2.235 179.751 177.584 -0.113 0.000 1.182 427 A CA 1.972 53.902 52.037 -0.177 0.000 0.633 427 A CB -0.553 18.305 19.000 -0.237 0.000 0.819 427 A HN 0.571 nan 8.150 nan 0.000 0.448 428 R N -0.678 119.739 120.500 -0.138 0.000 2.091 428 R HA -0.123 4.217 4.340 0.000 0.000 0.238 428 R C 2.212 178.468 176.300 -0.074 0.000 1.136 428 R CA 1.750 57.717 56.100 -0.222 0.000 0.959 428 R CB -0.663 29.480 30.300 -0.262 0.000 0.856 428 R HN 0.468 nan 8.270 nan 0.000 0.437 429 G N 0.788 109.512 108.800 -0.127 0.000 2.394 429 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 429 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 429 G C 1.483 176.221 174.900 -0.270 0.000 1.176 429 G CA 0.711 45.590 45.100 -0.369 0.000 0.786 429 G HN 0.267 nan 8.290 nan 0.000 0.533 430 I N 1.608 122.046 120.570 -0.221 0.000 2.145 430 I HA -0.291 3.879 4.170 0.000 0.000 0.244 430 I C 2.970 178.987 176.117 -0.166 0.000 1.075 430 I CA 2.080 63.261 61.300 -0.199 0.000 1.332 430 I CB -0.155 37.746 38.000 -0.165 0.000 1.033 430 I HN 0.518 nan 8.210 nan 0.000 0.410 431 E N -0.221 119.970 120.200 -0.015 0.000 2.358 431 E HA -0.119 4.231 4.350 0.000 0.000 0.195 431 E C 1.749 178.507 176.600 0.263 0.000 1.010 431 E CA 1.311 57.773 56.400 0.103 0.000 0.856 431 E CB -0.299 29.648 29.700 0.412 0.000 0.795 431 E HN 0.392 nan 8.360 nan 0.000 0.504 432 T N 1.267 115.981 114.554 0.266 0.000 2.777 432 T HA -0.044 4.306 4.350 0.000 0.000 0.266 432 T C 2.086 176.856 174.700 0.117 0.000 1.040 432 T CA 1.314 63.607 62.100 0.321 0.000 1.141 432 T CB -0.220 68.912 68.868 0.440 0.000 0.868 432 T HN 0.386 nan 8.240 nan 0.000 0.444 433 A N 1.118 123.922 122.820 -0.026 0.000 1.933 433 A HA -0.014 4.306 4.320 0.000 0.000 0.218 433 A C 2.255 179.770 177.584 -0.115 0.000 1.175 433 A CA 1.200 53.175 52.037 -0.102 0.000 0.628 433 A CB -0.744 18.148 19.000 -0.180 0.000 0.814 433 A HN 0.539 nan 8.150 nan 0.000 0.444 434 I N -1.024 119.470 120.570 -0.127 0.000 2.277 434 I HA -0.142 4.028 4.170 0.000 0.000 0.243 434 I C 2.285 178.364 176.117 -0.062 0.000 1.094 434 I CA 0.722 61.932 61.300 -0.149 0.000 1.393 434 I CB -0.341 37.449 38.000 -0.350 0.000 1.078 434 I HN 0.112 nan 8.210 nan 0.000 0.417 435 V N 0.174 120.131 119.914 0.072 0.000 2.392 435 V HA -0.336 3.784 4.120 0.000 0.000 0.249 435 V C 2.554 178.546 176.094 -0.169 0.000 1.059 435 V CA 1.795 64.049 62.300 -0.075 0.000 1.051 435 V CB -0.502 31.333 31.823 0.021 0.000 0.658 435 V HN 0.596 nan 8.190 nan 0.000 0.455 436 C N -0.157 119.092 119.300 -0.084 0.000 2.435 436 C HA -0.059 4.401 4.460 0.000 0.000 0.279 436 C C 3.002 177.882 174.990 -0.184 0.000 1.321 436 C CA 0.730 59.687 59.018 -0.101 0.000 1.752 436 C CB -1.210 26.503 27.740 -0.045 0.000 1.959 436 C HN 0.641 nan 8.230 nan 0.000 0.500 437 A N 0.801 123.492 122.820 -0.216 0.000 2.015 437 A HA -0.144 4.176 4.320 0.000 0.000 0.219 437 A C 1.647 179.003 177.584 -0.380 0.000 1.163 437 A CA 1.893 53.780 52.037 -0.250 0.000 0.646 437 A CB -0.462 18.405 19.000 -0.221 0.000 0.806 437 A HN 0.710 nan 8.150 nan 0.000 0.448 438 N N -1.072 117.263 118.700 -0.609 0.000 2.299 438 N HA 0.081 4.821 4.740 0.000 0.000 0.187 438 N C 1.408 176.351 175.510 -0.946 0.000 1.099 438 N CA 0.280 52.676 53.050 -1.089 0.000 0.867 438 N CB -0.039 37.177 38.487 -2.119 0.000 0.974 438 N HN 0.225 nan 8.380 nan 0.000 0.477 439 M N 0.727 120.045 119.600 -0.470 0.000 2.082 439 M HA -0.176 4.304 4.480 0.000 0.000 0.258 439 M C 2.115 178.359 176.300 -0.093 0.000 1.071 439 M CA 1.570 56.772 55.300 -0.164 0.000 1.103 439 M CB -1.142 31.386 32.600 -0.119 0.000 1.307 439 M HN 0.245 nan 8.290 nan 0.000 0.409 440 E N 0.359 120.477 120.200 -0.135 0.000 2.070 440 E HA -0.250 4.100 4.350 0.000 0.000 0.197 440 E C 2.101 178.672 176.600 -0.048 0.000 1.004 440 E CA 2.047 58.400 56.400 -0.078 0.000 0.805 440 E CB -0.043 29.602 29.700 -0.092 0.000 0.744 440 E HN 0.430 nan 8.360 nan 0.000 0.451 441 K N -0.260 120.066 120.400 -0.122 0.000 1.987 441 K HA -0.204 4.116 4.320 0.000 0.000 0.216 441 K C 1.981 178.631 176.600 0.083 0.000 1.051 441 K CA 1.917 58.157 56.287 -0.079 0.000 0.942 441 K CB -0.363 32.004 32.500 -0.223 0.000 0.722 441 K HN 0.243 nan 8.250 nan 0.000 0.444 442 W N 1.237 122.508 121.300 -0.048 0.000 2.321 442 W HA -0.179 4.481 4.660 0.000 0.000 0.306 442 W C 2.057 178.571 176.519 -0.008 0.000 1.217 442 W CA 0.797 58.117 57.345 -0.042 0.000 1.257 442 W CB -0.896 28.510 29.460 -0.089 0.000 1.145 442 W HN 0.190 nan 8.180 nan 0.000 0.509 443 I N -0.117 120.601 120.570 0.248 0.000 2.226 443 I HA -0.291 3.879 4.170 0.000 0.000 0.245 443 I C 2.383 178.571 176.117 0.118 0.000 1.100 443 I CA 1.384 62.795 61.300 0.185 0.000 1.374 443 I CB -0.616 37.495 38.000 0.184 0.000 1.057 443 I HN -0.175 nan 8.210 nan 0.000 0.413 444 K N 1.113 121.568 120.400 0.092 0.000 2.097 444 K HA -0.218 4.102 4.320 0.000 0.000 0.206 444 K C 1.967 178.606 176.600 0.065 0.000 1.049 444 K CA 1.361 57.685 56.287 0.062 0.000 0.933 444 K CB -0.183 32.341 32.500 0.039 0.000 0.717 444 K HN 0.306 nan 8.250 nan 0.000 0.442 445 E N -0.121 120.131 120.200 0.086 0.000 2.038 445 E HA -0.251 4.099 4.350 0.000 0.000 0.195 445 E C 1.975 178.609 176.600 0.057 0.000 1.000 445 E CA 1.603 58.049 56.400 0.076 0.000 0.803 445 E CB -0.145 29.616 29.700 0.101 0.000 0.750 445 E HN 0.341 nan 8.360 nan 0.000 0.448 446 M N -0.080 119.555 119.600 0.058 0.000 2.319 446 M HA -0.043 4.437 4.480 0.000 0.000 0.265 446 M C 2.042 178.361 176.300 0.032 0.000 1.068 446 M CA 1.380 56.701 55.300 0.034 0.000 1.118 446 M CB 0.067 32.676 32.600 0.014 0.000 1.395 446 M HN 0.234 nan 8.290 nan 0.000 0.435 447 A N 0.208 123.053 122.820 0.042 0.000 1.929 447 A HA -0.144 4.176 4.320 0.000 0.000 0.216 447 A C 1.595 179.199 177.584 0.033 0.000 1.176 447 A CA 1.861 53.920 52.037 0.037 0.000 0.628 447 A CB -0.588 18.438 19.000 0.044 0.000 0.816 447 A HN 0.501 nan 8.150 nan 0.000 0.444 448 D N -0.893 119.528 120.400 0.035 0.000 2.137 448 D HA -0.049 4.591 4.640 0.000 0.000 0.202 448 D C 2.243 178.562 176.300 0.031 0.000 0.970 448 D CA 1.394 55.413 54.000 0.031 0.000 0.837 448 D CB -0.341 40.478 40.800 0.031 0.000 0.981 448 D HN 0.341 nan 8.370 nan 0.000 0.475 449 S N -0.114 115.606 115.700 0.032 0.000 2.348 449 S HA -0.095 4.375 4.470 0.000 0.000 0.221 449 S C 2.124 176.746 174.600 0.035 0.000 1.033 449 S CA 1.746 59.965 58.200 0.032 0.000 1.010 449 S CB -0.631 62.588 63.200 0.031 0.000 0.891 449 S HN 0.322 nan 8.310 nan 0.000 0.442 450 G N 1.027 109.849 108.800 0.036 0.000 2.476 450 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 450 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 450 G C 1.663 176.589 174.900 0.043 0.000 1.164 450 G CA 1.174 46.300 45.100 0.044 0.000 0.768 450 G HN 0.695 nan 8.290 nan 0.000 0.560 451 A N 0.820 123.660 122.820 0.034 0.000 1.940 451 A HA -0.071 4.250 4.320 0.000 0.000 0.219 451 A C 2.199 179.799 177.584 0.026 0.000 1.176 451 A CA 2.450 54.504 52.037 0.029 0.000 0.631 451 A CB -0.364 18.651 19.000 0.025 0.000 0.814 451 A HN 0.487 nan 8.150 nan 0.000 0.446 452 K N -0.509 119.907 120.400 0.028 0.000 2.076 452 K HA -0.048 4.272 4.320 0.000 0.000 0.204 452 K C -0.379 176.238 176.600 0.027 0.000 1.051 452 K CA 1.428 57.730 56.287 0.025 0.000 0.949 452 K CB 0.130 32.645 32.500 0.024 0.000 0.726 452 K HN 0.372 nan 8.250 nan 0.000 0.443 453 D N -0.265 120.156 120.400 0.035 0.000 2.738 453 D HA 0.087 4.727 4.640 0.000 0.000 0.218 453 D C -0.913 175.424 176.300 0.062 0.000 1.345 453 D CA -0.610 53.415 54.000 0.042 0.000 0.943 453 D CB 0.641 41.465 40.800 0.039 0.000 1.514 453 D HN 0.204 nan 8.370 nan 0.000 0.585 454 N N 1.919 120.667 118.700 0.079 0.000 2.370 454 N HA 0.006 4.746 4.740 0.000 0.000 0.198 454 N C -0.397 175.247 175.510 0.223 0.000 1.156 454 N CA -0.175 52.959 53.050 0.140 0.000 0.839 454 N CB -0.286 38.294 38.487 0.155 0.000 0.989 454 N HN 0.270 nan 8.380 nan 0.000 0.468 455 T N 1.453 116.103 114.554 0.161 0.000 2.750 455 T HA -0.020 4.330 4.350 0.000 0.000 0.277 455 T C 1.080 175.864 174.700 0.140 0.000 0.996 455 T CA 0.271 62.476 62.100 0.176 0.000 1.195 455 T CB 0.404 69.334 68.868 0.103 0.000 0.963 455 T HN 0.300 nan 8.240 nan 0.000 0.516 456 L N 2.191 123.500 121.223 0.144 0.000 2.749 456 L HA 0.329 4.670 4.340 0.000 0.000 0.242 456 L C 0.683 177.516 176.870 -0.061 0.000 1.103 456 L CA 0.038 54.841 54.840 -0.063 0.000 0.906 456 L CB 0.864 42.669 42.059 -0.422 0.000 1.228 456 L HN 0.652 nan 8.230 nan 0.000 0.517 457 C N 0.579 119.899 119.300 0.034 0.000 2.608 457 C HA 0.785 5.245 4.460 0.000 0.000 0.325 457 C C 0.307 175.361 174.990 0.108 0.000 1.147 457 C CA -0.800 58.250 59.018 0.053 0.000 1.359 457 C CB 0.917 28.696 27.740 0.065 0.000 1.912 457 C HN 0.325 nan 8.230 nan 0.000 0.466 458 A N 4.991 127.875 122.820 0.107 0.000 2.279 458 A HA 0.695 5.015 4.320 0.000 0.000 0.303 458 A C -0.419 177.297 177.584 0.219 0.000 1.108 458 A CA -0.426 51.690 52.037 0.131 0.000 0.830 458 A CB 0.531 19.591 19.000 0.100 0.000 1.106 458 A HN 0.892 nan 8.150 nan 0.000 0.493 459 K N 1.199 121.704 120.400 0.175 0.000 2.144 459 K HA 0.416 4.736 4.320 0.000 0.000 0.270 459 K C -0.698 176.046 176.600 0.241 0.000 1.005 459 K CA -0.072 56.308 56.287 0.156 0.000 0.932 459 K CB 0.936 33.464 32.500 0.046 0.000 1.021 459 K HN 0.793 nan 8.250 nan 0.000 0.462 460 W N 1.132 122.438 121.300 0.010 0.000 2.988 460 W HA 0.394 5.054 4.660 0.000 0.000 0.355 460 W C -1.537 174.987 176.519 0.009 0.000 1.233 460 W CA -0.888 56.462 57.345 0.008 0.000 1.176 460 W CB 0.671 30.133 29.460 0.004 0.000 1.477 460 W HN 0.665 nan 8.180 nan 0.000 0.582 461 E N 1.261 121.531 120.200 0.117 0.000 2.308 461 E HA 0.406 4.756 4.350 0.000 0.000 0.275 461 E C -0.801 175.899 176.600 0.167 0.000 0.890 461 E CA -1.150 55.168 56.400 -0.137 0.000 0.754 461 E CB 2.354 31.991 29.700 -0.105 0.000 1.207 461 E HN 0.145 nan 8.360 nan 0.000 0.426 462 M N 2.991 122.630 119.600 0.065 0.000 2.268 462 M HA 0.236 4.716 4.480 0.000 0.000 0.349 462 M C -2.307 174.071 176.300 0.129 0.000 1.485 462 M CA -1.946 53.500 55.300 0.244 0.000 1.094 462 M CB -0.277 32.438 32.600 0.192 0.000 1.843 462 M HN 0.467 nan 8.290 nan 0.000 0.460 463 P HA 0.211 nan 4.420 nan 0.000 0.282 463 P C 0.571 177.910 177.300 0.065 0.000 1.249 463 P CA -0.455 62.694 63.100 0.082 0.000 0.806 463 P CB 1.039 32.787 31.700 0.080 0.000 0.984 464 E N 1.074 121.300 120.200 0.043 0.000 2.028 464 E HA -0.082 4.269 4.350 0.000 0.000 0.191 464 E C -0.084 176.537 176.600 0.034 0.000 0.988 464 E CA 1.373 57.794 56.400 0.035 0.000 0.799 464 E CB 0.323 30.037 29.700 0.023 0.000 0.755 464 E HN 0.569 nan 8.360 nan 0.000 0.447 465 E N -0.504 119.712 120.200 0.027 0.000 2.238 465 E HA 0.499 4.849 4.350 0.000 0.000 0.267 465 E C -0.969 175.641 176.600 0.017 0.000 0.887 465 E CA -0.434 55.977 56.400 0.019 0.000 0.769 465 E CB 2.235 31.939 29.700 0.007 0.000 1.187 465 E HN -0.128 nan 8.360 nan 0.000 0.416 466 S N 0.565 116.271 115.700 0.011 0.000 2.663 466 S HA 0.375 4.845 4.470 0.000 0.000 0.264 466 S C -1.914 172.679 174.600 -0.012 0.000 1.112 466 S CA -1.052 57.149 58.200 0.001 0.000 0.823 466 S CB 1.435 64.651 63.200 0.026 0.000 1.111 466 S HN 0.573 nan 8.310 nan 0.000 0.476 467 K N -0.389 119.994 120.400 -0.028 0.000 2.562 467 K HA 0.793 5.113 4.320 0.000 0.000 0.267 467 K C -0.636 175.991 176.600 0.045 0.000 0.938 467 K CA -0.958 55.312 56.287 -0.027 0.000 0.840 467 K CB 1.528 33.874 32.500 -0.256 0.000 1.390 467 K HN 0.874 nan 8.250 nan 0.000 0.428 468 G N 0.416 109.329 108.800 0.188 0.000 2.660 468 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 468 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 468 G C -1.965 173.010 174.900 0.126 0.000 1.432 468 G CA -0.704 44.486 45.100 0.149 0.000 0.807 468 G HN 0.562 nan 8.290 nan 0.000 0.485 469 V N -0.438 119.413 119.914 -0.104 0.000 2.760 469 V HA 0.862 4.982 4.120 0.000 0.000 0.309 469 V C 0.053 175.866 176.094 -0.470 0.000 1.077 469 V CA 0.100 62.104 62.300 -0.494 0.000 0.910 469 V CB 1.939 33.213 31.823 -0.916 0.000 1.008 469 V HN 1.451 nan 8.190 nan 0.000 0.424 470 G N 6.489 114.980 108.800 -0.515 0.000 2.437 470 G HA2 0.642 4.602 3.960 0.000 0.000 0.315 470 G HA3 0.642 4.602 3.960 0.000 0.000 0.315 470 G C -1.125 173.480 174.900 -0.491 0.000 1.210 470 G CA -0.514 44.332 45.100 -0.424 0.000 0.943 470 G HN 0.725 nan 8.290 nan 0.000 0.471 471 L N 1.522 122.439 121.223 -0.510 0.000 2.331 471 L HA 0.864 5.204 4.340 0.000 0.000 0.275 471 L C 0.321 176.923 176.870 -0.448 0.000 1.022 471 L CA -0.762 53.806 54.840 -0.454 0.000 0.812 471 L CB 2.062 43.808 42.059 -0.522 0.000 1.257 471 L HN 0.654 nan 8.230 nan 0.000 0.435 472 A N 1.566 124.312 122.820 -0.123 0.000 2.605 472 A HA 0.519 4.839 4.320 0.000 0.000 0.294 472 A C -1.830 175.791 177.584 0.062 0.000 1.062 472 A CA -0.582 51.395 52.037 -0.100 0.000 0.682 472 A CB 1.648 20.521 19.000 -0.212 0.000 1.278 472 A HN 0.655 nan 8.150 nan 0.000 0.410 473 D N 1.242 121.681 120.400 0.064 0.000 2.458 473 D HA 0.585 5.225 4.640 0.000 0.000 0.258 473 D C 0.567 176.919 176.300 0.086 0.000 1.134 473 D CA 0.509 54.546 54.000 0.062 0.000 0.915 473 D CB 1.220 42.079 40.800 0.098 0.000 1.028 473 D HN 0.885 nan 8.370 nan 0.000 0.508 474 A N 3.222 126.042 122.820 0.000 0.000 2.346 474 A HA 0.296 4.616 4.320 0.000 0.000 0.255 474 A C -1.210 176.249 177.584 -0.208 0.000 1.113 474 A CA -0.756 51.247 52.037 -0.057 0.000 0.798 474 A CB 0.053 18.995 19.000 -0.097 0.000 1.073 474 A HN 0.371 nan 8.150 nan 0.000 0.502 475 P HA -0.120 nan 4.420 nan 0.000 0.220 475 P C 0.891 178.172 177.300 -0.032 0.000 1.144 475 P CA 1.443 64.282 63.100 -0.434 0.000 0.800 475 P CB 0.081 31.585 31.700 -0.327 0.000 0.772 476 R N -2.175 118.312 120.500 -0.021 0.000 2.397 476 R HA 0.434 4.774 4.340 0.000 0.000 0.241 476 R C 1.013 177.336 176.300 0.038 0.000 0.914 476 R CA 0.385 56.503 56.100 0.031 0.000 1.071 476 R CB 0.619 30.954 30.300 0.058 0.000 1.116 476 R HN 0.181 nan 8.270 nan 0.000 0.524 477 G N -0.225 108.577 108.800 0.003 0.000 2.278 477 G HA2 -0.178 3.782 3.960 0.000 0.000 0.265 477 G HA3 -0.178 3.782 3.960 0.000 0.000 0.265 477 G C -1.080 173.761 174.900 -0.099 0.000 1.329 477 G CA -0.882 44.194 45.100 -0.040 0.000 1.017 477 G HN -0.068 nan 8.290 nan 0.000 0.472 478 S N 0.110 115.642 115.700 -0.280 0.000 2.519 478 S HA 0.343 4.813 4.470 0.000 0.000 0.310 478 S C 0.037 174.585 174.600 -0.086 0.000 1.201 478 S CA 0.112 57.992 58.200 -0.532 0.000 1.179 478 S CB -0.609 61.833 63.200 -1.263 0.000 1.104 478 S HN 1.192 nan 8.310 nan 0.000 0.527 479 L N 5.758 127.040 121.223 0.097 0.000 2.296 479 L HA 0.733 5.073 4.340 0.000 0.000 0.286 479 L C -0.387 176.687 176.870 0.340 0.000 1.023 479 L CA 0.009 54.987 54.840 0.230 0.000 0.812 479 L CB 1.760 43.836 42.059 0.027 0.000 1.223 479 L HN 0.490 nan 8.230 nan 0.000 0.421 480 S N 2.638 118.573 115.700 0.392 0.000 2.571 480 S HA 0.577 5.047 4.470 0.000 0.000 0.284 480 S C -0.951 173.711 174.600 0.104 0.000 1.128 480 S CA -0.690 57.560 58.200 0.083 0.000 0.970 480 S CB 0.913 64.131 63.200 0.030 0.000 1.039 480 S HN 0.769 nan 8.310 nan 0.000 0.485 481 H N 1.390 120.205 119.070 -0.425 0.000 2.587 481 H HA 0.360 4.916 4.556 0.000 0.000 0.325 481 H C -1.393 173.533 175.328 -0.670 0.000 1.012 481 H CA -0.616 55.228 56.048 -0.340 0.000 1.213 481 H CB 0.941 30.640 29.762 -0.104 0.000 1.431 481 H HN 0.611 nan 8.280 nan 0.000 0.492 482 W N 4.651 125.650 121.300 -0.501 0.000 2.478 482 W HA 0.535 5.196 4.660 0.000 0.000 0.318 482 W C -0.313 175.874 176.519 -0.553 0.000 1.062 482 W CA -0.587 56.463 57.345 -0.492 0.000 1.210 482 W CB 0.996 30.104 29.460 -0.586 0.000 1.325 482 W HN 0.328 nan 8.180 nan 0.000 0.496 483 I N 3.049 123.602 120.570 -0.027 0.000 2.730 483 I HA 0.522 4.692 4.170 0.000 0.000 0.298 483 I C -0.762 175.460 176.117 0.176 0.000 1.089 483 I CA -1.341 59.942 61.300 -0.028 0.000 1.041 483 I CB 1.547 39.530 38.000 -0.027 0.000 1.235 483 I HN 0.293 nan 8.210 nan 0.000 0.423 484 R N 7.774 128.353 120.500 0.133 0.000 2.422 484 R HA 0.513 4.853 4.340 0.000 0.000 0.307 484 R C -1.204 175.145 176.300 0.081 0.000 1.004 484 R CA -0.586 55.569 56.100 0.091 0.000 0.882 484 R CB 1.437 31.790 30.300 0.089 0.000 1.164 484 R HN 0.560 nan 8.270 nan 0.000 0.489 485 I N 3.221 123.830 120.570 0.065 0.000 2.365 485 I HA 0.251 4.421 4.170 0.000 0.000 0.291 485 I C 0.478 176.622 176.117 0.046 0.000 1.004 485 I CA -0.203 61.136 61.300 0.066 0.000 1.311 485 I CB 0.924 38.966 38.000 0.071 0.000 1.401 485 I HN 0.149 nan 8.210 nan 0.000 0.491 486 K N 5.199 125.626 120.400 0.045 0.000 2.535 486 K HA 0.390 4.710 4.320 0.000 0.000 0.251 486 K C 0.070 176.690 176.600 0.033 0.000 0.942 486 K CA -0.009 56.297 56.287 0.033 0.000 0.798 486 K CB 1.815 34.332 32.500 0.028 0.000 1.267 486 K HN 0.783 nan 8.250 nan 0.000 0.434 487 G N 3.230 112.048 108.800 0.029 0.000 2.155 487 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 487 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 487 G C 0.265 175.186 174.900 0.034 0.000 0.983 487 G CA 0.888 46.005 45.100 0.027 0.000 0.676 487 G HN 0.852 nan 8.290 nan 0.000 0.528 488 K N -2.495 117.932 120.400 0.044 0.000 3.423 488 K HA -0.184 4.136 4.320 0.000 0.000 0.306 488 K C 0.648 177.285 176.600 0.062 0.000 1.331 488 K CA 1.907 58.230 56.287 0.059 0.000 0.905 488 K CB -0.501 32.031 32.500 0.053 0.000 1.332 488 K HN 0.501 nan 8.250 nan 0.000 0.473 489 K N -0.032 120.399 120.400 0.052 0.000 2.372 489 K HA 0.473 4.793 4.320 0.000 0.000 0.251 489 K C 0.010 176.642 176.600 0.053 0.000 1.055 489 K CA -0.782 55.532 56.287 0.045 0.000 0.879 489 K CB 0.855 33.373 32.500 0.029 0.000 1.384 489 K HN 0.046 nan 8.250 nan 0.000 0.465 490 I N 1.969 122.566 120.570 0.045 0.000 2.363 490 I HA -0.033 4.137 4.170 0.000 0.000 0.292 490 I C 0.986 177.142 176.117 0.064 0.000 1.075 490 I CA 0.287 61.630 61.300 0.072 0.000 1.333 490 I CB 0.553 38.589 38.000 0.060 0.000 1.415 490 I HN 0.591 nan 8.210 nan 0.000 0.502 491 D N 4.804 125.250 120.400 0.077 0.000 2.262 491 D HA -0.004 4.636 4.640 0.000 0.000 0.212 491 D C 0.224 176.571 176.300 0.079 0.000 0.964 491 D CA 0.949 54.987 54.000 0.063 0.000 0.875 491 D CB 0.463 41.295 40.800 0.053 0.000 0.996 491 D HN 0.436 nan 8.370 nan 0.000 0.497 492 N N -1.003 117.761 118.700 0.108 0.000 2.371 492 N HA 0.281 5.021 4.740 0.000 0.000 0.280 492 N C -2.170 173.439 175.510 0.165 0.000 1.084 492 N CA -0.575 52.547 53.050 0.121 0.000 0.892 492 N CB 1.109 39.656 38.487 0.101 0.000 1.653 492 N HN -0.049 nan 8.380 nan 0.000 0.480 493 F N 2.421 122.397 119.950 0.044 0.000 2.745 493 F HA 0.448 4.975 4.527 0.000 0.000 0.343 493 F C -1.096 174.710 175.800 0.011 0.000 1.196 493 F CA -0.355 57.663 58.000 0.029 0.000 1.021 493 F CB 1.134 40.118 39.000 -0.028 0.000 1.297 493 F HN 0.243 nan 8.300 nan 0.000 0.486 494 Q N 6.786 126.511 119.800 -0.126 0.000 2.340 494 Q HA 0.582 4.922 4.340 0.000 0.000 0.268 494 Q C -1.182 174.807 176.000 -0.017 0.000 1.031 494 Q CA -0.779 55.021 55.803 -0.005 0.000 0.804 494 Q CB 3.014 31.722 28.738 -0.050 0.000 1.286 494 Q HN 0.721 nan 8.270 nan 0.000 0.448 495 L N 0.270 121.466 121.223 -0.044 0.000 2.329 495 L HA 0.737 5.077 4.340 0.000 0.000 0.279 495 L C -0.212 176.698 176.870 0.066 0.000 1.014 495 L CA -1.257 53.505 54.840 -0.129 0.000 0.814 495 L CB 1.475 43.184 42.059 -0.584 0.000 1.257 495 L HN 0.107 nan 8.230 nan 0.000 0.424 496 V N 3.719 123.774 119.914 0.235 0.000 2.325 496 V HA 0.349 4.469 4.120 0.000 0.000 0.280 496 V C 0.179 176.472 176.094 0.332 0.000 1.016 496 V CA -0.483 61.949 62.300 0.220 0.000 0.818 496 V CB 1.718 33.676 31.823 0.225 0.000 1.019 496 V HN 0.554 nan 8.190 nan 0.000 0.434 497 V N 6.799 126.892 119.914 0.298 0.000 2.716 497 V HA 0.315 4.435 4.120 0.000 0.000 0.304 497 V C -1.301 175.012 176.094 0.366 0.000 1.053 497 V CA -1.644 60.864 62.300 0.347 0.000 0.984 497 V CB 1.893 33.952 31.823 0.392 0.000 1.021 497 V HN 0.527 nan 8.190 nan 0.000 0.467 498 P HA -0.190 nan 4.420 nan 0.000 0.217 498 P C 1.652 179.128 177.300 0.294 0.000 1.162 498 P CA 1.946 65.232 63.100 0.309 0.000 0.901 498 P CB 0.118 31.911 31.700 0.155 0.000 0.793 499 S N -1.608 114.226 115.700 0.223 0.000 2.447 499 S HA -0.098 4.372 4.470 0.000 0.000 0.233 499 S C 1.722 176.405 174.600 0.137 0.000 1.006 499 S CA 1.631 59.933 58.200 0.172 0.000 0.957 499 S CB -1.273 62.023 63.200 0.160 0.000 0.773 499 S HN 0.325 nan 8.310 nan 0.000 0.507 500 T N 0.621 115.257 114.554 0.136 0.000 2.857 500 T HA -0.068 4.282 4.350 0.000 0.000 0.266 500 T C 1.302 175.967 174.700 -0.057 0.000 1.048 500 T CA 0.851 62.959 62.100 0.013 0.000 1.139 500 T CB -0.330 68.505 68.868 -0.055 0.000 0.874 500 T HN 0.536 nan 8.240 nan 0.000 0.455 501 W N 2.266 123.574 121.300 0.014 0.000 2.380 501 W HA -0.022 4.638 4.660 0.000 0.000 0.317 501 W C 2.449 178.930 176.519 -0.064 0.000 1.196 501 W CA 0.507 57.836 57.345 -0.027 0.000 1.307 501 W CB -0.480 28.961 29.460 -0.032 0.000 1.157 501 W HN 0.155 nan 8.180 nan 0.000 0.483 502 N N -0.058 118.748 118.700 0.178 0.000 2.142 502 N HA -0.068 4.672 4.740 0.000 0.000 0.186 502 N C 1.311 176.691 175.510 -0.218 0.000 1.023 502 N CA 1.239 54.259 53.050 -0.050 0.000 0.852 502 N CB -0.629 37.848 38.487 -0.017 0.000 0.998 502 N HN 0.166 nan 8.380 nan 0.000 0.424 503 L N -0.214 120.948 121.223 -0.101 0.000 2.808 503 L HA 0.351 4.691 4.340 0.000 0.000 0.246 503 L C 1.218 178.067 176.870 -0.036 0.000 1.153 503 L CA -0.261 54.521 54.840 -0.097 0.000 0.956 503 L CB 0.504 42.535 42.059 -0.046 0.000 1.270 503 L HN -0.060 nan 8.230 nan 0.000 0.528 504 G N 0.643 109.417 108.800 -0.043 0.000 2.684 504 G HA2 0.307 4.267 3.960 0.000 0.000 0.255 504 G HA3 0.307 4.267 3.960 0.000 0.000 0.255 504 G C -2.253 172.604 174.900 -0.072 0.000 1.219 504 G CA -0.564 44.505 45.100 -0.053 0.000 0.901 504 G HN -0.084 nan 8.290 nan 0.000 0.548 505 P HA 0.204 nan 4.420 nan 0.000 0.337 505 P C -0.178 177.032 177.300 -0.150 0.000 1.340 505 P CA -0.582 62.421 63.100 -0.162 0.000 0.764 505 P CB 0.916 32.245 31.700 -0.618 0.000 1.718 506 R N -1.116 119.246 120.500 -0.231 0.000 2.531 506 R HA 0.485 4.825 4.340 0.000 0.000 0.273 506 R C 1.056 177.266 176.300 -0.151 0.000 1.070 506 R CA -0.162 55.737 56.100 -0.335 0.000 1.112 506 R CB -0.145 29.652 30.300 -0.839 0.000 1.049 506 R HN 0.528 nan 8.270 nan 0.000 0.508 507 G N 1.324 110.079 108.800 -0.077 0.000 2.553 507 G HA2 0.104 4.064 3.960 0.000 0.000 0.278 507 G HA3 0.104 4.064 3.960 0.000 0.000 0.278 507 G C -1.599 173.420 174.900 0.198 0.000 1.349 507 G CA -0.936 44.196 45.100 0.053 0.000 1.037 507 G HN 0.453 nan 8.290 nan 0.000 0.508 508 P HA -0.042 nan 4.420 nan 0.000 0.229 508 P C 0.980 178.400 177.300 0.200 0.000 1.160 508 P CA 0.942 64.176 63.100 0.224 0.000 0.777 508 P CB 0.362 32.138 31.700 0.127 0.000 0.814 509 Q N -0.581 119.304 119.800 0.141 0.000 2.444 509 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 509 Q C 1.226 177.271 176.000 0.075 0.000 0.948 509 Q CA 0.534 56.394 55.803 0.094 0.000 0.946 509 Q CB -0.424 28.354 28.738 0.066 0.000 1.027 509 Q HN 0.292 nan 8.270 nan 0.000 0.513 510 G N 2.546 111.399 108.800 0.088 0.000 2.162 510 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 510 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 510 G C -0.248 174.538 174.900 -0.190 0.000 0.976 510 G CA 0.440 45.491 45.100 -0.081 0.000 0.655 510 G HN 0.548 nan 8.290 nan 0.000 0.533 511 D N 0.784 121.110 120.400 -0.123 0.000 2.348 511 D HA 0.348 4.988 4.640 0.000 0.000 0.253 511 D C 0.604 176.805 176.300 -0.165 0.000 1.161 511 D CA -0.144 53.787 54.000 -0.115 0.000 0.876 511 D CB 1.026 41.797 40.800 -0.049 0.000 1.160 511 D HN 0.356 nan 8.370 nan 0.000 0.459 512 K N 1.095 121.389 120.400 -0.176 0.000 2.397 512 K HA 0.116 4.436 4.320 0.000 0.000 0.265 512 K C 0.853 177.373 176.600 -0.133 0.000 0.982 512 K CA -0.228 55.944 56.287 -0.191 0.000 0.931 512 K CB 0.413 32.790 32.500 -0.204 0.000 0.943 512 K HN 0.698 nan 8.250 nan 0.000 0.501 513 S N 0.908 116.529 115.700 -0.132 0.000 2.713 513 S HA 0.209 4.679 4.470 0.000 0.000 0.277 513 S C -1.994 172.538 174.600 -0.115 0.000 1.168 513 S CA -1.337 56.800 58.200 -0.105 0.000 0.994 513 S CB 1.196 64.330 63.200 -0.109 0.000 1.054 513 S HN 0.276 nan 8.310 nan 0.000 0.555 514 P HA -0.102 nan 4.420 nan 0.000 0.215 514 P C 1.709 178.875 177.300 -0.223 0.000 1.157 514 P CA 0.734 63.773 63.100 -0.102 0.000 0.874 514 P CB -0.109 31.558 31.700 -0.055 0.000 0.790 515 V N 0.083 119.668 119.914 -0.547 0.000 2.343 515 V HA -0.258 3.862 4.120 0.000 0.000 0.247 515 V C 2.044 178.045 176.094 -0.156 0.000 1.051 515 V CA 2.004 63.981 62.300 -0.538 0.000 1.036 515 V CB -0.918 30.565 31.823 -0.566 0.000 0.654 515 V HN 0.111 nan 8.190 nan 0.000 0.451 516 E N -0.511 119.595 120.200 -0.157 0.000 2.110 516 E HA -0.287 4.063 4.350 0.000 0.000 0.193 516 E C 2.099 178.624 176.600 -0.124 0.000 0.988 516 E CA 1.504 57.812 56.400 -0.153 0.000 0.804 516 E CB -0.042 29.525 29.700 -0.221 0.000 0.745 516 E HN 0.716 nan 8.360 nan 0.000 0.458 517 E N 0.859 121.008 120.200 -0.084 0.000 2.072 517 E HA -0.084 4.266 4.350 0.000 0.000 0.190 517 E C 1.854 178.473 176.600 0.033 0.000 0.982 517 E CA 1.147 57.523 56.400 -0.040 0.000 0.803 517 E CB -0.107 29.577 29.700 -0.026 0.000 0.755 517 E HN 0.197 nan 8.360 nan 0.000 0.453 518 A N 0.347 123.236 122.820 0.115 0.000 2.015 518 A HA -0.061 4.259 4.320 0.000 0.000 0.219 518 A C 2.129 179.810 177.584 0.161 0.000 1.163 518 A CA 0.955 53.119 52.037 0.211 0.000 0.646 518 A CB -0.523 18.764 19.000 0.479 0.000 0.806 518 A HN 0.352 nan 8.150 nan 0.000 0.448 519 L N 0.185 121.472 121.223 0.107 0.000 2.240 519 L HA 0.011 4.351 4.340 0.000 0.000 0.211 519 L C 0.132 177.031 176.870 0.048 0.000 1.106 519 L CA -0.107 54.785 54.840 0.087 0.000 0.793 519 L CB -0.268 41.824 42.059 0.055 0.000 0.927 519 L HN 0.241 nan 8.230 nan 0.000 0.446 520 I N 1.058 121.635 120.570 0.011 0.000 2.598 520 I HA 0.066 4.237 4.170 0.000 0.000 0.284 520 I C 1.414 177.536 176.117 0.007 0.000 1.140 520 I CA 0.967 62.263 61.300 -0.006 0.000 1.420 520 I CB -0.358 37.621 38.000 -0.034 0.000 1.387 520 I HN 0.375 nan 8.210 nan 0.000 0.553 521 G N 4.409 113.214 108.800 0.009 0.000 2.175 521 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 521 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 521 G C 0.438 175.330 174.900 -0.013 0.000 0.982 521 G CA -0.048 45.050 45.100 -0.003 0.000 0.641 521 G HN 0.581 nan 8.290 nan 0.000 0.527 522 T N 4.186 118.749 114.554 0.016 0.000 2.834 522 T HA 0.480 4.830 4.350 0.000 0.000 0.298 522 T C -1.978 172.750 174.700 0.046 0.000 0.966 522 T CA -0.206 61.907 62.100 0.022 0.000 1.141 522 T CB 1.843 70.772 68.868 0.101 0.000 0.905 522 T HN 0.251 nan 8.240 nan 0.000 0.535 523 P HA 0.316 nan 4.420 nan 0.000 0.286 523 P C -0.869 176.515 177.300 0.139 0.000 1.269 523 P CA -0.528 62.617 63.100 0.075 0.000 0.787 523 P CB 0.772 32.499 31.700 0.044 0.000 0.920 524 I N 3.483 124.136 120.570 0.139 0.000 2.388 524 I HA 0.165 4.335 4.170 0.000 0.000 0.281 524 I C 1.608 177.805 176.117 0.134 0.000 1.046 524 I CA -0.754 60.628 61.300 0.138 0.000 1.187 524 I CB 0.338 38.407 38.000 0.114 0.000 1.351 524 I HN 0.375 nan 8.210 nan 0.000 0.472 525 A N 4.661 127.583 122.820 0.170 0.000 1.933 525 A HA -0.123 4.197 4.320 0.000 0.000 0.218 525 A C 0.727 178.350 177.584 0.065 0.000 1.175 525 A CA 1.471 53.600 52.037 0.153 0.000 0.628 525 A CB -0.116 19.027 19.000 0.237 0.000 0.814 525 A HN 0.662 nan 8.150 nan 0.000 0.444 526 D N -2.476 117.939 120.400 0.026 0.000 2.375 526 D HA 0.247 4.887 4.640 0.000 0.000 0.241 526 D C -2.166 174.047 176.300 -0.145 0.000 1.361 526 D CA -1.709 52.234 54.000 -0.095 0.000 0.995 526 D CB 1.381 42.033 40.800 -0.247 0.000 1.312 526 D HN -0.057 nan 8.370 nan 0.000 0.576 527 P HA -0.212 nan 4.420 nan 0.000 0.220 527 P C 1.166 178.247 177.300 -0.364 0.000 1.144 527 P CA 0.747 63.582 63.100 -0.442 0.000 0.800 527 P CB 0.502 31.611 31.700 -0.985 0.000 0.772 528 K N 0.191 120.421 120.400 -0.284 0.000 2.228 528 K HA -0.042 4.278 4.320 0.000 0.000 0.202 528 K C 0.697 177.101 176.600 -0.328 0.000 1.051 528 K CA 0.705 56.846 56.287 -0.243 0.000 0.960 528 K CB 0.259 32.652 32.500 -0.177 0.000 0.743 528 K HN 0.159 nan 8.250 nan 0.000 0.458 529 R N 1.321 121.589 120.500 -0.387 0.000 2.585 529 R HA 0.197 4.537 4.340 0.000 0.000 0.278 529 R C -2.455 173.593 176.300 -0.420 0.000 1.663 529 R CA -1.293 54.356 56.100 -0.752 0.000 1.592 529 R CB 1.395 31.452 30.300 -0.406 0.000 1.200 529 R HN 0.005 nan 8.270 nan 0.000 0.611 530 P HA -0.035 nan 4.420 nan 0.000 0.231 530 P C 0.990 178.359 177.300 0.115 0.000 1.756 530 P CA 0.139 63.211 63.100 -0.048 0.000 0.990 530 P CB 0.636 32.314 31.700 -0.037 0.000 1.973 531 V N 2.207 122.217 119.914 0.161 0.000 2.453 531 V HA -0.283 3.837 4.120 0.000 0.000 0.252 531 V C 2.020 178.062 176.094 -0.088 0.000 1.068 531 V CA 2.197 64.562 62.300 0.108 0.000 1.070 531 V CB -0.627 31.129 31.823 -0.113 0.000 0.664 531 V HN 0.193 nan 8.190 nan 0.000 0.461 532 E N 0.207 120.407 120.200 -0.001 0.000 2.077 532 E HA -0.190 4.160 4.350 0.000 0.000 0.193 532 E C 2.010 178.704 176.600 0.156 0.000 0.989 532 E CA 1.938 58.415 56.400 0.129 0.000 0.800 532 E CB -0.325 29.573 29.700 0.330 0.000 0.746 532 E HN 0.662 nan 8.360 nan 0.000 0.452 533 I N 0.132 120.775 120.570 0.122 0.000 2.226 533 I HA -0.263 3.907 4.170 0.000 0.000 0.245 533 I C 1.766 177.904 176.117 0.036 0.000 1.100 533 I CA 0.707 62.071 61.300 0.107 0.000 1.374 533 I CB -0.087 37.973 38.000 0.099 0.000 1.057 533 I HN 0.137 nan 8.210 nan 0.000 0.413 534 L N 0.299 121.513 121.223 -0.015 0.000 2.093 534 L HA -0.147 4.193 4.340 0.000 0.000 0.208 534 L C 2.519 179.270 176.870 -0.198 0.000 1.085 534 L CA 1.616 56.351 54.840 -0.176 0.000 0.755 534 L CB -0.875 41.157 42.059 -0.045 0.000 0.904 534 L HN 0.106 nan 8.230 nan 0.000 0.435 535 R N -1.370 119.037 120.500 -0.155 0.000 2.080 535 R HA -0.163 4.178 4.340 0.000 0.000 0.236 535 R C 2.181 178.573 176.300 0.153 0.000 1.137 535 R CA 1.986 57.987 56.100 -0.164 0.000 0.943 535 R CB -0.740 29.012 30.300 -0.914 0.000 0.846 535 R HN 0.319 nan 8.270 nan 0.000 0.431 536 T N 0.612 115.284 114.554 0.198 0.000 2.701 536 T HA -0.099 4.251 4.350 0.000 0.000 0.263 536 T C 1.977 176.842 174.700 0.275 0.000 1.040 536 T CA 1.379 63.666 62.100 0.312 0.000 1.147 536 T CB -0.175 68.909 68.868 0.359 0.000 0.865 536 T HN -0.016 nan 8.240 nan 0.000 0.426 537 V N 1.489 121.493 119.914 0.151 0.000 2.324 537 V HA -0.221 3.899 4.120 0.000 0.000 0.250 537 V C 2.402 178.539 176.094 0.070 0.000 1.060 537 V CA 1.768 64.129 62.300 0.102 0.000 1.042 537 V CB -0.671 31.105 31.823 -0.077 0.000 0.650 537 V HN 0.580 nan 8.190 nan 0.000 0.450 538 H N -0.176 118.925 119.070 0.053 0.000 2.495 538 H HA 0.118 4.674 4.556 0.000 0.000 0.287 538 H C 2.288 177.487 175.328 -0.215 0.000 1.033 538 H CA 1.138 57.123 56.048 -0.106 0.000 1.307 538 H CB -0.426 29.129 29.762 -0.346 0.000 1.401 538 H HN 0.468 nan 8.280 nan 0.000 0.555 539 A N 0.356 123.144 122.820 -0.053 0.000 2.019 539 A HA -0.121 4.199 4.320 0.000 0.000 0.219 539 A C 1.914 179.454 177.584 -0.073 0.000 1.164 539 A CA 0.858 52.911 52.037 0.026 0.000 0.644 539 A CB -0.971 18.103 19.000 0.122 0.000 0.805 539 A HN 0.261 nan 8.150 nan 0.000 0.449 540 F N -0.533 119.440 119.950 0.039 0.000 2.661 540 F HA 0.030 4.557 4.527 0.000 0.000 0.298 540 F C 0.675 176.449 175.800 -0.042 0.000 1.137 540 F CA 0.796 58.809 58.000 0.021 0.000 1.454 540 F CB 0.173 39.203 39.000 0.051 0.000 1.103 540 F HN 0.221 nan 8.300 nan 0.000 0.577 541 D N 0.510 120.934 120.400 0.040 0.000 2.812 541 D HA -0.143 4.497 4.640 0.000 0.000 0.237 541 D C -2.570 173.775 176.300 0.075 0.000 1.162 541 D CA -0.071 53.847 54.000 -0.135 0.000 0.740 541 D CB -0.370 40.192 40.800 -0.397 0.000 1.000 541 D HN 0.084 nan 8.370 nan 0.000 0.416 542 P HA 0.139 nan 4.420 nan 0.000 0.271 542 P C -0.211 177.171 177.300 0.137 0.000 1.216 542 P CA -0.510 62.681 63.100 0.151 0.000 0.771 542 P CB 1.163 32.956 31.700 0.154 0.000 0.864 543 C N 6.158 125.537 119.300 0.132 0.000 2.654 543 C HA 0.287 4.747 4.460 0.000 0.000 0.315 543 C C 1.477 176.549 174.990 0.137 0.000 1.054 543 C CA -0.533 58.564 59.018 0.131 0.000 1.419 543 C CB -1.107 26.720 27.740 0.145 0.000 1.889 543 C HN 0.491 nan 8.230 nan 0.000 0.447 544 I N 3.469 124.108 120.570 0.116 0.000 2.493 544 I HA -0.035 4.135 4.170 0.000 0.000 0.254 544 I C 2.488 178.682 176.117 0.129 0.000 1.160 544 I CA 1.708 63.085 61.300 0.127 0.000 1.445 544 I CB -1.632 36.442 38.000 0.124 0.000 1.086 544 I HN 0.756 nan 8.210 nan 0.000 0.433 545 A N 0.198 123.082 122.820 0.107 0.000 1.898 545 A HA -0.183 4.137 4.320 0.000 0.000 0.216 545 A C 2.609 180.281 177.584 0.147 0.000 1.181 545 A CA 1.540 53.638 52.037 0.100 0.000 0.620 545 A CB -1.150 17.899 19.000 0.082 0.000 0.819 545 A HN 0.464 nan 8.150 nan 0.000 0.442 546 c N -1.010 117.711 118.600 0.201 0.000 2.432 546 c HA 0.000 4.570 4.570 0.000 0.000 0.277 546 c C 3.035 177.349 174.090 0.375 0.000 1.249 546 c CA 0.882 57.396 56.329 0.308 0.000 1.725 546 c CB -1.495 41.209 42.510 0.323 0.000 2.028 546 c HN 0.695 nan 8.230 nan 0.000 0.477 547 G N -0.334 108.619 108.800 0.255 0.000 2.421 547 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 547 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 547 G C 1.606 176.547 174.900 0.068 0.000 1.171 547 G CA 1.514 46.737 45.100 0.205 0.000 0.775 547 G HN 0.424 nan 8.290 nan 0.000 0.543 548 V N 1.719 121.640 119.914 0.011 0.000 2.500 548 V HA 0.091 4.211 4.120 0.000 0.000 0.243 548 V C 1.200 176.940 176.094 -0.590 0.000 1.039 548 V CA 0.871 63.086 62.300 -0.142 0.000 1.053 548 V CB -0.892 31.009 31.823 0.131 0.000 0.695 548 V HN 0.785 nan 8.190 nan 0.000 0.463 549 H N 0.000 119.066 119.070 -0.007 0.000 2.539 549 H HA 0.000 4.556 4.556 0.000 0.000 0.296 549 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 549 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496