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 1e3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTQGKVIKCK AAIAWKTGSP LCIEEIEVSP PKACEVRIQV IATCVCHTDI DATA SEQUENCE NATDPKKKAL FPVVLGHECA GIVESVGPGV TNFKPGDKVI PFFAPQCKRC DATA SEQUENCE KLCLSPLTNL CGKLRNFKYP TIDQELMEDR TSRFTCKGRS IYHFMGVSSF DATA SEQUENCE SQYTVVSEAN LARVDDEANL ERVCLIGCGF SSGYGAAINT AKVTPGSTCA DATA SEQUENCE VFGLGCVGLS AIIGCKIAGA SRIIAIDING EKFPKAKALG ATDCLNPREL DATA SEQUENCE DKPVQDVITE LTAGGVDYSL DCAGTAQTLK AAVDCTVLGW GSCTVVGAKV DATA SEQUENCE DEMTIPTVDV ILGRSINGTF FGGWKSVDSV PNLVSDYKNK KFDLDLLVTH DATA SEQUENCE ALPFESINDA IDLMKEGKSI RTILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 44.928 45.100 -0.287 0.000 0.502 2 T N 2.594 117.077 114.554 -0.118 0.000 2.919 2 T HA 0.378 4.729 4.350 0.000 0.000 0.302 2 T C 0.617 175.271 174.700 -0.078 0.000 1.031 2 T CA -0.011 62.045 62.100 -0.074 0.000 1.127 2 T CB 1.328 70.163 68.868 -0.055 0.000 0.952 2 T HN 0.338 nan 8.240 nan 0.000 0.540 3 Q N 0.727 120.495 119.800 -0.052 0.000 2.584 3 Q HA 0.329 4.669 4.340 0.000 0.000 0.235 3 Q C 1.673 177.646 176.000 -0.044 0.000 1.079 3 Q CA 0.326 56.102 55.803 -0.045 0.000 0.977 3 Q CB -0.033 28.689 28.738 -0.026 0.000 1.293 3 Q HN 1.037 nan 8.270 nan 0.000 0.553 4 G N 0.553 109.329 108.800 -0.040 0.000 2.230 4 G HA2 -0.355 3.605 3.960 0.000 0.000 0.270 4 G HA3 -0.355 3.605 3.960 0.000 0.000 0.270 4 G C -0.194 174.681 174.900 -0.041 0.000 0.987 4 G CA 1.081 46.159 45.100 -0.036 0.000 0.664 4 G HN 0.428 nan 8.290 nan 0.000 0.539 5 K N -0.251 120.117 120.400 -0.054 0.000 2.270 5 K HA 0.585 4.905 4.320 0.000 0.000 0.255 5 K C 0.369 176.927 176.600 -0.071 0.000 0.936 5 K CA -1.060 55.194 56.287 -0.056 0.000 0.809 5 K CB 2.762 35.228 32.500 -0.056 0.000 1.131 5 K HN -0.000 nan 8.250 nan 0.000 0.427 6 V N 3.940 123.820 119.914 -0.056 0.000 2.788 6 V HA 0.014 4.134 4.120 0.000 0.000 0.307 6 V C 0.416 176.463 176.094 -0.078 0.000 1.069 6 V CA 0.403 62.669 62.300 -0.056 0.000 1.173 6 V CB 0.145 31.950 31.823 -0.030 0.000 0.925 6 V HN 0.589 nan 8.190 nan 0.000 0.492 7 I N 4.691 125.204 120.570 -0.095 0.000 2.441 7 I HA 0.424 4.594 4.170 0.000 0.000 0.295 7 I C -0.001 176.080 176.117 -0.060 0.000 0.994 7 I CA -0.707 60.510 61.300 -0.140 0.000 1.144 7 I CB 1.698 39.512 38.000 -0.310 0.000 1.314 7 I HN 0.536 nan 8.210 nan 0.000 0.445 8 K N 5.772 126.144 120.400 -0.046 0.000 2.265 8 K HA 0.589 4.909 4.320 0.000 0.000 0.267 8 K C -0.879 175.738 176.600 0.027 0.000 0.994 8 K CA -0.485 55.807 56.287 0.008 0.000 0.860 8 K CB 1.510 34.017 32.500 0.012 0.000 1.099 8 K HN 0.785 nan 8.250 nan 0.000 0.448 9 C N 0.237 119.578 119.300 0.068 0.000 3.316 9 C HA 0.601 5.061 4.460 0.000 0.000 0.360 9 C C -1.534 173.516 174.990 0.101 0.000 1.560 9 C CA -1.284 57.793 59.018 0.098 0.000 1.229 9 C CB 1.059 28.896 27.740 0.161 0.000 1.823 9 C HN 0.906 nan 8.230 nan 0.000 0.440 10 K N 1.594 122.061 120.400 0.111 0.000 2.123 10 K HA 0.877 5.197 4.320 0.000 0.000 0.259 10 K C -0.466 176.228 176.600 0.157 0.000 0.960 10 K CA 0.003 56.386 56.287 0.161 0.000 0.872 10 K CB 1.825 34.462 32.500 0.229 0.000 1.079 10 K HN 1.410 nan 8.250 nan 0.000 0.440 11 A N 1.158 124.113 122.820 0.224 0.000 2.552 11 A HA 0.777 5.098 4.320 0.000 0.000 0.288 11 A C -1.606 176.223 177.584 0.408 0.000 1.193 11 A CA -0.889 51.300 52.037 0.253 0.000 0.713 11 A CB 1.631 20.639 19.000 0.013 0.000 1.305 11 A HN 0.825 nan 8.150 nan 0.000 0.424 12 A N 0.786 123.861 122.820 0.425 0.000 2.328 12 A HA 0.654 4.974 4.320 0.000 0.000 0.318 12 A C -0.599 177.018 177.584 0.055 0.000 1.347 12 A CA -0.228 51.924 52.037 0.192 0.000 0.842 12 A CB -0.345 18.687 19.000 0.054 0.000 1.148 12 A HN 0.606 nan 8.150 nan 0.000 0.499 13 I N 1.937 122.463 120.570 -0.072 0.000 2.428 13 I HA 0.479 4.649 4.170 0.000 0.000 0.296 13 I C 0.724 176.678 176.117 -0.272 0.000 0.985 13 I CA -0.366 60.752 61.300 -0.304 0.000 1.260 13 I CB 1.990 39.573 38.000 -0.696 0.000 1.389 13 I HN 0.638 nan 8.210 nan 0.000 0.484 14 A N 5.686 128.381 122.820 -0.207 0.000 2.412 14 A HA 0.292 4.612 4.320 0.000 0.000 0.334 14 A C -0.107 177.490 177.584 0.021 0.000 1.419 14 A CA -0.560 51.476 52.037 -0.002 0.000 0.930 14 A CB -0.209 18.906 19.000 0.191 0.000 1.149 14 A HN 0.909 nan 8.150 nan 0.000 0.515 15 W N 2.403 123.738 121.300 0.058 0.000 2.699 15 W HA 0.124 4.784 4.660 0.000 0.000 0.249 15 W C 0.956 177.420 176.519 -0.091 0.000 1.280 15 W CA 0.987 58.358 57.345 0.043 0.000 1.345 15 W CB 0.085 29.545 29.460 0.001 0.000 1.128 15 W HN 0.715 nan 8.180 nan 0.000 0.642 16 K N -2.662 117.561 120.400 -0.295 0.000 2.870 16 K HA 0.215 4.535 4.320 0.000 0.000 0.290 16 K C -0.214 175.624 176.600 -1.270 0.000 1.070 16 K CA -0.823 54.832 56.287 -1.052 0.000 0.843 16 K CB 0.341 32.609 32.500 -0.387 0.000 1.475 16 K HN -0.216 nan 8.250 nan 0.000 0.359 17 T N -1.381 112.360 114.554 -1.356 0.000 2.680 17 T HA 0.323 4.673 4.350 0.000 0.000 0.314 17 T C 1.401 175.933 174.700 -0.280 0.000 1.045 17 T CA 0.416 62.178 62.100 -0.562 0.000 1.025 17 T CB 0.137 68.892 68.868 -0.189 0.000 1.000 17 T HN 1.437 nan 8.240 nan 0.000 0.535 18 G N 0.263 108.982 108.800 -0.135 0.000 2.284 18 G HA2 -0.301 3.659 3.960 0.000 0.000 0.268 18 G HA3 -0.301 3.659 3.960 0.000 0.000 0.268 18 G C 0.339 175.189 174.900 -0.083 0.000 0.980 18 G CA 0.592 45.641 45.100 -0.086 0.000 0.631 18 G HN 1.010 nan 8.290 nan 0.000 0.548 19 S N 1.828 117.460 115.700 -0.113 0.000 2.617 19 S HA 0.684 5.154 4.470 0.000 0.000 0.283 19 S C -1.203 173.371 174.600 -0.043 0.000 1.189 19 S CA -0.595 57.563 58.200 -0.070 0.000 1.036 19 S CB 2.382 65.543 63.200 -0.065 0.000 1.014 19 S HN 0.437 nan 8.310 nan 0.000 0.522 20 P HA 0.362 nan 4.420 nan 0.000 0.297 20 P C -1.082 176.214 177.300 -0.006 0.000 1.303 20 P CA -0.576 62.508 63.100 -0.027 0.000 0.753 20 P CB 0.500 32.179 31.700 -0.035 0.000 1.281 21 L N -0.403 120.799 121.223 -0.035 0.000 2.309 21 L HA 0.370 4.710 4.340 0.000 0.000 0.282 21 L C -0.077 176.790 176.870 -0.005 0.000 1.036 21 L CA -0.829 53.995 54.840 -0.027 0.000 0.806 21 L CB 1.308 43.308 42.059 -0.099 0.000 1.220 21 L HN 0.324 nan 8.230 nan 0.000 0.429 22 C N 3.771 123.121 119.300 0.082 0.000 2.319 22 C HA 0.457 4.917 4.460 0.000 0.000 0.335 22 C C 0.419 175.474 174.990 0.110 0.000 1.274 22 C CA -0.933 58.167 59.018 0.138 0.000 1.806 22 C CB 0.587 28.538 27.740 0.352 0.000 2.329 22 C HN 0.441 nan 8.230 nan 0.000 0.524 23 I N 4.436 125.046 120.570 0.067 0.000 2.363 23 I HA 0.256 4.426 4.170 0.000 0.000 0.292 23 I C 0.476 176.682 176.117 0.148 0.000 1.075 23 I CA 0.854 62.209 61.300 0.093 0.000 1.333 23 I CB -0.185 37.843 38.000 0.046 0.000 1.415 23 I HN 0.685 nan 8.210 nan 0.000 0.502 24 E N 4.966 125.274 120.200 0.180 0.000 2.378 24 E HA 0.377 4.728 4.350 0.000 0.000 0.265 24 E C -0.757 175.938 176.600 0.158 0.000 0.932 24 E CA -0.798 55.715 56.400 0.190 0.000 0.795 24 E CB 2.313 32.172 29.700 0.265 0.000 1.296 24 E HN 0.433 nan 8.360 nan 0.000 0.438 25 E N 1.999 122.283 120.200 0.141 0.000 2.109 25 E HA 0.377 4.727 4.350 0.000 0.000 0.278 25 E C -0.470 176.197 176.600 0.111 0.000 0.954 25 E CA -0.318 56.152 56.400 0.116 0.000 0.779 25 E CB 0.572 30.330 29.700 0.096 0.000 1.093 25 E HN 0.442 nan 8.360 nan 0.000 0.401 26 I N 0.313 120.942 120.570 0.099 0.000 3.023 26 I HA 0.588 4.758 4.170 0.000 0.000 0.312 26 I C -0.884 175.292 176.117 0.099 0.000 1.056 26 I CA -1.124 60.236 61.300 0.099 0.000 1.033 26 I CB 1.924 39.970 38.000 0.077 0.000 1.233 26 I HN 0.225 nan 8.210 nan 0.000 0.462 27 E N 2.417 122.681 120.200 0.107 0.000 2.151 27 E HA 0.488 4.839 4.350 0.000 0.000 0.275 27 E C -1.147 175.520 176.600 0.112 0.000 0.936 27 E CA -0.580 55.868 56.400 0.080 0.000 0.777 27 E CB 2.130 31.864 29.700 0.057 0.000 1.108 27 E HN 0.444 nan 8.360 nan 0.000 0.401 28 V N 3.334 123.295 119.914 0.078 0.000 2.294 28 V HA 0.221 4.341 4.120 0.000 0.000 0.272 28 V C -0.064 176.012 176.094 -0.030 0.000 1.027 28 V CA -0.751 61.586 62.300 0.062 0.000 0.823 28 V CB 0.948 32.840 31.823 0.115 0.000 1.030 28 V HN 0.672 nan 8.190 nan 0.000 0.457 29 S N 7.771 123.439 115.700 -0.054 0.000 2.559 29 S HA 0.141 4.611 4.470 0.000 0.000 0.282 29 S C -1.869 172.685 174.600 -0.076 0.000 1.336 29 S CA -0.352 57.811 58.200 -0.062 0.000 1.037 29 S CB 0.209 63.371 63.200 -0.063 0.000 0.853 29 S HN 0.680 nan 8.310 nan 0.000 0.523 30 P HA 0.235 nan 4.420 nan 0.000 0.274 30 P C -2.710 174.553 177.300 -0.062 0.000 1.237 30 P CA -1.641 61.422 63.100 -0.063 0.000 0.793 30 P CB -0.545 31.123 31.700 -0.052 0.000 0.977 31 P HA 0.163 nan 4.420 nan 0.000 0.276 31 P C -0.205 177.069 177.300 -0.044 0.000 1.230 31 P CA 0.219 63.286 63.100 -0.055 0.000 0.776 31 P CB 1.065 32.736 31.700 -0.048 0.000 0.888 32 K N 1.515 121.887 120.400 -0.047 0.000 2.632 32 K HA 0.570 4.890 4.320 0.000 0.000 0.267 32 K C 0.395 176.979 176.600 -0.026 0.000 1.028 32 K CA -0.891 55.374 56.287 -0.036 0.000 1.045 32 K CB 0.316 32.790 32.500 -0.043 0.000 1.400 32 K HN 0.476 nan 8.250 nan 0.000 0.522 33 A N 0.105 122.914 122.820 -0.019 0.000 2.567 33 A HA 0.054 4.375 4.320 0.000 0.000 0.240 33 A C 0.318 177.898 177.584 -0.006 0.000 1.053 33 A CA -0.003 52.029 52.037 -0.008 0.000 0.755 33 A CB -0.907 18.089 19.000 -0.007 0.000 0.978 33 A HN 0.840 nan 8.150 nan 0.000 0.507 34 C N 1.656 120.962 119.300 0.009 0.000 4.209 34 C HA -0.107 4.353 4.460 0.000 0.000 0.305 34 C C 0.390 175.380 174.990 -0.000 0.000 1.339 34 C CA 1.227 60.258 59.018 0.021 0.000 2.062 34 C CB -2.958 24.794 27.740 0.020 0.000 1.307 34 C HN 0.885 nan 8.230 nan 0.000 0.706 35 E N -1.434 118.758 120.200 -0.013 0.000 2.413 35 E HA 0.768 5.118 4.350 0.000 0.000 0.277 35 E C -0.957 175.605 176.600 -0.064 0.000 0.958 35 E CA -0.877 55.492 56.400 -0.051 0.000 0.779 35 E CB 2.320 31.983 29.700 -0.061 0.000 1.278 35 E HN 0.082 nan 8.360 nan 0.000 0.456 36 V N 1.291 121.134 119.914 -0.119 0.000 2.760 36 V HA 0.436 4.556 4.120 0.000 0.000 0.309 36 V C -0.625 175.399 176.094 -0.116 0.000 1.077 36 V CA -0.794 61.420 62.300 -0.144 0.000 0.910 36 V CB 2.075 33.705 31.823 -0.322 0.000 1.008 36 V HN 0.536 nan 8.190 nan 0.000 0.424 37 R N 3.594 124.053 120.500 -0.068 0.000 2.346 37 R HA 0.753 5.093 4.340 0.000 0.000 0.311 37 R C -1.223 175.074 176.300 -0.004 0.000 0.983 37 R CA -0.366 55.720 56.100 -0.023 0.000 0.880 37 R CB 1.038 31.339 30.300 0.002 0.000 1.100 37 R HN 0.710 nan 8.270 nan 0.000 0.453 38 I N 2.680 123.247 120.570 -0.005 0.000 2.530 38 I HA 0.220 4.390 4.170 0.000 0.000 0.297 38 I C -0.256 175.795 176.117 -0.111 0.000 1.011 38 I CA -0.820 60.449 61.300 -0.052 0.000 1.107 38 I CB 2.109 40.041 38.000 -0.113 0.000 1.285 38 I HN 0.506 nan 8.210 nan 0.000 0.436 39 Q N 5.210 124.881 119.800 -0.215 0.000 2.360 39 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 39 Q C -1.297 174.432 176.000 -0.451 0.000 0.975 39 Q CA -0.623 54.799 55.803 -0.635 0.000 0.912 39 Q CB 1.381 29.831 28.738 -0.480 0.000 1.212 39 Q HN 0.490 nan 8.270 nan 0.000 0.452 40 V N 6.638 126.224 119.914 -0.547 0.000 2.470 40 V HA -0.021 4.099 4.120 0.000 0.000 0.276 40 V C 1.263 177.228 176.094 -0.214 0.000 1.040 40 V CA 0.007 62.123 62.300 -0.308 0.000 1.008 40 V CB 0.529 32.206 31.823 -0.244 0.000 0.990 40 V HN 0.832 nan 8.190 nan 0.000 0.477 41 I N 3.453 124.004 120.570 -0.032 0.000 2.512 41 I HA 0.257 4.428 4.170 0.000 0.000 0.247 41 I C 1.119 177.343 176.117 0.179 0.000 1.094 41 I CA 1.036 62.372 61.300 0.060 0.000 1.427 41 I CB -0.412 37.600 38.000 0.020 0.000 1.149 41 I HN 0.664 nan 8.210 nan 0.000 0.438 42 A N -0.141 122.763 122.820 0.139 0.000 2.393 42 A HA 0.672 4.993 4.320 0.000 0.000 0.306 42 A C -0.387 177.284 177.584 0.145 0.000 1.050 42 A CA -0.244 51.869 52.037 0.127 0.000 0.724 42 A CB 1.875 20.918 19.000 0.072 0.000 1.248 42 A HN 0.143 nan 8.150 nan 0.000 0.424 43 T N 0.248 114.893 114.554 0.150 0.000 2.900 43 T HA 0.621 4.971 4.350 0.000 0.000 0.303 43 T C -1.049 173.754 174.700 0.172 0.000 1.142 43 T CA -0.270 61.949 62.100 0.197 0.000 1.007 43 T CB 0.832 69.908 68.868 0.346 0.000 1.156 43 T HN 0.999 nan 8.240 nan 0.000 0.490 44 C N 1.962 121.379 119.300 0.194 0.000 2.889 44 C HA 0.791 5.251 4.460 0.000 0.000 0.307 44 C C -0.341 174.801 174.990 0.253 0.000 1.251 44 C CA -0.830 58.285 59.018 0.162 0.000 1.593 44 C CB 1.575 29.373 27.740 0.096 0.000 2.104 44 C HN 0.744 nan 8.230 nan 0.000 0.476 45 V N 1.644 121.682 119.914 0.207 0.000 2.407 45 V HA 0.434 4.554 4.120 0.000 0.000 0.278 45 V C 0.330 176.540 176.094 0.193 0.000 1.037 45 V CA -0.209 62.257 62.300 0.276 0.000 0.900 45 V CB 1.027 32.947 31.823 0.162 0.000 0.983 45 V HN 1.084 nan 8.190 nan 0.000 0.459 46 C N 4.748 124.176 119.300 0.215 0.000 2.401 46 C HA 0.406 4.866 4.460 0.000 0.000 0.356 46 C C 2.059 177.222 174.990 0.289 0.000 1.192 46 C CA -0.443 58.719 59.018 0.240 0.000 2.028 46 C CB 1.148 29.047 27.740 0.265 0.000 2.344 46 C HN 1.048 nan 8.230 nan 0.000 0.525 47 H N 1.298 120.480 119.070 0.188 0.000 2.387 47 H HA -0.109 4.447 4.556 0.000 0.000 0.299 47 H C 1.589 177.023 175.328 0.177 0.000 1.099 47 H CA 2.545 58.685 56.048 0.153 0.000 1.315 47 H CB -0.121 29.712 29.762 0.118 0.000 1.380 47 H HN 0.824 nan 8.280 nan 0.000 0.513 48 T N 1.037 115.737 114.554 0.243 0.000 2.803 48 T HA -0.133 4.217 4.350 0.000 0.000 0.269 48 T C 1.454 176.266 174.700 0.188 0.000 1.052 48 T CA 1.462 63.658 62.100 0.161 0.000 1.136 48 T CB -0.139 68.784 68.868 0.092 0.000 0.864 48 T HN 0.491 nan 8.240 nan 0.000 0.467 49 D N 1.027 121.599 120.400 0.286 0.000 2.091 49 D HA 0.012 4.653 4.640 0.000 0.000 0.199 49 D C 2.188 178.492 176.300 0.006 0.000 0.980 49 D CA 0.886 54.985 54.000 0.166 0.000 0.831 49 D CB -0.232 40.736 40.800 0.280 0.000 0.987 49 D HN 0.373 nan 8.370 nan 0.000 0.460 50 I N 1.513 122.088 120.570 0.008 0.000 2.264 50 I HA -0.250 3.921 4.170 0.000 0.000 0.248 50 I C 2.330 178.384 176.117 -0.105 0.000 1.111 50 I CA 0.708 61.979 61.300 -0.048 0.000 1.382 50 I CB -0.454 37.508 38.000 -0.063 0.000 1.060 50 I HN -0.002 nan 8.210 nan 0.000 0.418 51 N N 1.396 119.973 118.700 -0.206 0.000 2.192 51 N HA -0.201 4.540 4.740 0.000 0.000 0.188 51 N C 1.838 177.324 175.510 -0.040 0.000 1.013 51 N CA 1.655 54.607 53.050 -0.163 0.000 0.863 51 N CB 0.075 38.456 38.487 -0.176 0.000 0.990 51 N HN 0.408 nan 8.380 nan 0.000 0.430 52 A N -0.036 122.756 122.820 -0.047 0.000 2.015 52 A HA -0.093 4.227 4.320 0.000 0.000 0.219 52 A C 2.125 179.783 177.584 0.123 0.000 1.163 52 A CA 1.865 53.877 52.037 -0.043 0.000 0.646 52 A CB -0.726 18.099 19.000 -0.293 0.000 0.806 52 A HN 0.545 nan 8.150 nan 0.000 0.448 53 T N -2.746 111.861 114.554 0.087 0.000 3.129 53 T HA 0.043 4.393 4.350 0.000 0.000 0.251 53 T C 0.343 175.076 174.700 0.055 0.000 1.117 53 T CA 0.397 62.562 62.100 0.108 0.000 1.034 53 T CB -0.325 68.563 68.868 0.034 0.000 0.968 53 T HN 0.231 nan 8.240 nan 0.000 0.526 54 D N 2.755 123.186 120.400 0.051 0.000 2.338 54 D HA 0.229 4.869 4.640 0.000 0.000 0.255 54 D C -1.633 174.696 176.300 0.049 0.000 1.237 54 D CA -2.504 51.517 54.000 0.034 0.000 0.883 54 D CB 1.709 42.525 40.800 0.028 0.000 1.087 54 D HN 0.042 nan 8.370 nan 0.000 0.485 55 P HA -0.140 nan 4.420 nan 0.000 0.217 55 P C 0.670 177.989 177.300 0.032 0.000 1.148 55 P CA 1.252 64.365 63.100 0.021 0.000 0.828 55 P CB 0.342 32.040 31.700 -0.004 0.000 0.783 56 K N -1.282 119.138 120.400 0.032 0.000 2.432 56 K HA 0.018 4.338 4.320 0.000 0.000 0.196 56 K C 0.575 177.201 176.600 0.045 0.000 1.038 56 K CA 0.784 57.092 56.287 0.035 0.000 0.986 56 K CB -0.082 32.438 32.500 0.034 0.000 0.782 56 K HN 0.063 nan 8.250 nan 0.000 0.485 57 K N 1.224 121.656 120.400 0.053 0.000 2.143 57 K HA 0.145 4.465 4.320 0.000 0.000 0.272 57 K C -0.379 176.251 176.600 0.049 0.000 1.001 57 K CA -0.507 55.816 56.287 0.060 0.000 0.915 57 K CB 1.312 33.849 32.500 0.062 0.000 1.047 57 K HN -0.118 nan 8.250 nan 0.000 0.458 58 K N 1.705 122.120 120.400 0.026 0.000 2.363 58 K HA 0.268 4.589 4.320 0.000 0.000 0.289 58 K C -0.813 175.754 176.600 -0.055 0.000 1.063 58 K CA -0.001 56.255 56.287 -0.052 0.000 0.967 58 K CB 0.259 32.648 32.500 -0.186 0.000 0.987 58 K HN 0.696 nan 8.250 nan 0.000 0.473 59 A N 4.363 127.141 122.820 -0.069 0.000 2.583 59 A HA 0.669 4.990 4.320 0.000 0.000 0.289 59 A C -1.625 175.744 177.584 -0.358 0.000 1.151 59 A CA -0.910 51.002 52.037 -0.208 0.000 0.695 59 A CB 1.087 19.953 19.000 -0.224 0.000 1.290 59 A HN 0.614 nan 8.150 nan 0.000 0.419 60 L N -0.076 120.728 121.223 -0.699 0.000 2.354 60 L HA 0.795 5.135 4.340 0.000 0.000 0.269 60 L C -1.404 174.828 176.870 -1.064 0.000 1.005 60 L CA -0.361 54.032 54.840 -0.745 0.000 0.819 60 L CB 1.818 43.301 42.059 -0.959 0.000 1.311 60 L HN 0.705 nan 8.230 nan 0.000 0.423 61 F N 0.945 120.858 119.950 -0.061 0.000 2.626 61 F HA 0.572 5.100 4.527 0.000 0.000 0.311 61 F C -2.180 173.810 175.800 0.316 0.000 1.088 61 F CA -1.798 56.267 58.000 0.109 0.000 0.949 61 F CB 1.498 40.537 39.000 0.064 0.000 1.322 61 F HN 0.245 nan 8.300 nan 0.000 0.461 62 P HA 0.419 nan 4.420 nan 0.000 0.276 62 P C -1.322 176.077 177.300 0.164 0.000 1.244 62 P CA -0.310 62.936 63.100 0.245 0.000 0.801 62 P CB 2.413 34.106 31.700 -0.012 0.000 1.006 63 V N 1.651 121.567 119.914 0.004 0.000 3.120 63 V HA 0.278 4.398 4.120 0.000 0.000 0.303 63 V C -1.279 174.720 176.094 -0.159 0.000 1.238 63 V CA -0.824 61.448 62.300 -0.047 0.000 1.008 63 V CB 2.551 34.297 31.823 -0.127 0.000 1.064 63 V HN 0.233 nan 8.190 nan 0.000 0.434 64 V N 7.238 127.035 119.914 -0.195 0.000 2.334 64 V HA 0.413 4.533 4.120 0.000 0.000 0.267 64 V C 0.523 176.542 176.094 -0.124 0.000 1.040 64 V CA -0.135 62.020 62.300 -0.243 0.000 0.866 64 V CB 0.703 32.157 31.823 -0.616 0.000 1.019 64 V HN 0.744 nan 8.190 nan 0.000 0.468 65 L N 3.708 124.864 121.223 -0.112 0.000 2.682 65 L HA 0.804 5.144 4.340 0.000 0.000 0.209 65 L C 0.975 177.473 176.870 -0.621 0.000 1.195 65 L CA 0.149 54.794 54.840 -0.325 0.000 0.869 65 L CB 0.177 42.041 42.059 -0.325 0.000 1.599 65 L HN 0.814 nan 8.230 nan 0.000 0.518 66 G N -0.217 108.098 108.800 -0.808 0.000 3.019 66 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 66 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 66 G C -0.371 174.462 174.900 -0.112 0.000 1.056 66 G CA -0.036 44.348 45.100 -1.193 0.000 0.774 66 G HN 1.099 nan 8.290 nan 0.000 0.583 67 H N 0.015 119.040 119.070 -0.075 0.000 3.726 67 H HA 0.305 4.861 4.556 0.000 0.000 0.262 67 H C 0.187 175.583 175.328 0.115 0.000 1.181 67 H CA 0.450 56.530 56.048 0.054 0.000 1.143 67 H CB 0.675 30.491 29.762 0.090 0.000 1.627 67 H HN 0.608 nan 8.280 nan 0.000 0.750 68 E N 2.021 122.054 120.200 -0.279 0.000 2.073 68 E HA 0.509 4.859 4.350 0.000 0.000 0.269 68 E C -0.580 176.031 176.600 0.019 0.000 0.917 68 E CA -0.408 55.933 56.400 -0.098 0.000 0.757 68 E CB 0.921 30.538 29.700 -0.139 0.000 1.111 68 E HN 0.542 nan 8.360 nan 0.000 0.410 69 C N 1.740 121.070 119.300 0.049 0.000 3.266 69 C HA 0.992 5.452 4.460 0.000 0.000 0.369 69 C C -1.268 173.747 174.990 0.041 0.000 1.580 69 C CA -0.327 58.730 59.018 0.064 0.000 1.165 69 C CB 0.753 28.544 27.740 0.085 0.000 1.835 69 C HN 0.783 nan 8.230 nan 0.000 0.433 70 A N -0.161 122.680 122.820 0.034 0.000 2.604 70 A HA 1.034 5.355 4.320 0.000 0.000 0.295 70 A C -0.299 177.282 177.584 -0.005 0.000 1.067 70 A CA 0.394 52.438 52.037 0.012 0.000 0.683 70 A CB 1.078 20.092 19.000 0.023 0.000 1.281 70 A HN 3.016 nan 8.150 nan 0.000 0.407 71 G N -0.604 108.179 108.800 -0.029 0.000 2.490 71 G HA2 0.574 4.534 3.960 0.000 0.000 0.308 71 G HA3 0.574 4.534 3.960 0.000 0.000 0.308 71 G C -1.758 173.112 174.900 -0.050 0.000 1.286 71 G CA -0.417 44.650 45.100 -0.055 0.000 0.825 71 G HN 0.924 nan 8.290 nan 0.000 0.479 72 I N 0.348 120.879 120.570 -0.066 0.000 2.474 72 I HA 0.403 4.573 4.170 0.000 0.000 0.294 72 I C 0.132 176.231 176.117 -0.029 0.000 1.005 72 I CA -1.173 60.108 61.300 -0.032 0.000 1.113 72 I CB 2.263 40.253 38.000 -0.016 0.000 1.289 72 I HN 0.182 nan 8.210 nan 0.000 0.436 73 V N 5.540 125.450 119.914 -0.007 0.000 2.458 73 V HA -0.052 4.069 4.120 0.000 0.000 0.287 73 V C 1.387 177.500 176.094 0.032 0.000 1.009 73 V CA 0.418 62.716 62.300 -0.003 0.000 1.091 73 V CB 0.526 32.366 31.823 0.028 0.000 0.960 73 V HN 0.861 nan 8.190 nan 0.000 0.476 74 E N 3.674 123.907 120.200 0.054 0.000 2.318 74 E HA 0.025 4.375 4.350 0.000 0.000 0.193 74 E C 0.520 177.143 176.600 0.037 0.000 0.998 74 E CA 0.962 57.416 56.400 0.091 0.000 0.859 74 E CB 0.692 30.521 29.700 0.214 0.000 0.812 74 E HN 0.890 nan 8.360 nan 0.000 0.492 75 S N -1.285 114.427 115.700 0.020 0.000 2.710 75 S HA 0.337 4.807 4.470 0.000 0.000 0.274 75 S C -0.689 173.912 174.600 0.002 0.000 1.029 75 S CA -0.442 57.763 58.200 0.009 0.000 0.864 75 S CB 0.704 63.899 63.200 -0.009 0.000 1.103 75 S HN 0.241 nan 8.310 nan 0.000 0.460 76 V N -0.453 119.469 119.914 0.014 0.000 3.113 76 V HA 1.065 5.185 4.120 0.000 0.000 0.316 76 V C 0.670 176.769 176.094 0.007 0.000 1.125 76 V CA -0.045 62.266 62.300 0.018 0.000 1.026 76 V CB 1.120 32.982 31.823 0.065 0.000 1.080 76 V HN 1.649 nan 8.190 nan 0.000 0.444 77 G N 0.065 108.868 108.800 0.005 0.000 2.557 77 G HA2 0.672 4.632 3.960 0.000 0.000 0.302 77 G HA3 0.672 4.632 3.960 0.000 0.000 0.302 77 G C -2.924 171.981 174.900 0.008 0.000 1.311 77 G CA -1.911 43.188 45.100 -0.002 0.000 1.030 77 G HN 0.713 nan 8.290 nan 0.000 0.509 78 P HA 0.189 nan 4.420 nan 0.000 0.262 78 P C 0.686 177.993 177.300 0.012 0.000 1.182 78 P CA 1.668 64.771 63.100 0.005 0.000 0.761 78 P CB 0.724 32.423 31.700 -0.001 0.000 0.795 79 G N 1.664 110.473 108.800 0.014 0.000 2.272 79 G HA2 -0.166 3.794 3.960 0.000 0.000 0.280 79 G HA3 -0.166 3.794 3.960 0.000 0.000 0.280 79 G C -0.187 174.731 174.900 0.030 0.000 1.067 79 G CA -0.290 44.821 45.100 0.018 0.000 0.902 79 G HN 0.499 nan 8.290 nan 0.000 0.500 80 V N 0.270 120.207 119.914 0.040 0.000 2.444 80 V HA 0.720 4.841 4.120 0.000 0.000 0.294 80 V C 0.963 177.090 176.094 0.055 0.000 1.022 80 V CA 0.343 62.684 62.300 0.068 0.000 0.850 80 V CB 1.711 33.593 31.823 0.098 0.000 0.992 80 V HN 0.763 nan 8.190 nan 0.000 0.426 81 T N -0.741 113.833 114.554 0.032 0.000 2.969 81 T HA 0.074 4.425 4.350 0.000 0.000 0.258 81 T C 1.015 175.677 174.700 -0.064 0.000 0.962 81 T CA -0.110 61.988 62.100 -0.004 0.000 0.903 81 T CB 0.032 68.892 68.868 -0.013 0.000 1.177 81 T HN 0.394 nan 8.240 nan 0.000 0.511 82 N N 0.717 119.333 118.700 -0.140 0.000 2.494 82 N HA 0.246 4.986 4.740 0.000 0.000 0.182 82 N C -0.704 174.414 175.510 -0.653 0.000 1.076 82 N CA 0.443 53.253 53.050 -0.401 0.000 0.908 82 N CB 0.002 38.158 38.487 -0.552 0.000 0.967 82 N HN 0.403 nan 8.380 nan 0.000 0.449 83 F N 0.282 120.232 119.950 0.001 0.000 2.593 83 F HA 0.463 4.990 4.527 0.000 0.000 0.320 83 F C 0.175 175.974 175.800 -0.002 0.000 1.060 83 F CA -1.044 56.955 58.000 -0.002 0.000 0.940 83 F CB 1.821 40.816 39.000 -0.010 0.000 1.268 83 F HN -0.213 nan 8.300 nan 0.000 0.475 84 K N 0.107 120.627 120.400 0.201 0.000 2.587 84 K HA 0.508 4.828 4.320 0.000 0.000 0.276 84 K C -3.479 173.175 176.600 0.090 0.000 0.956 84 K CA -2.103 54.248 56.287 0.107 0.000 0.857 84 K CB 1.787 34.323 32.500 0.061 0.000 1.431 84 K HN 0.108 nan 8.250 nan 0.000 0.420 85 P HA -0.033 nan 4.420 nan 0.000 0.260 85 P C 0.589 177.916 177.300 0.045 0.000 1.172 85 P CA 2.071 65.199 63.100 0.047 0.000 0.760 85 P CB 0.451 32.171 31.700 0.034 0.000 0.773 86 G N 2.451 111.277 108.800 0.043 0.000 2.284 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 86 G C -0.068 174.858 174.900 0.044 0.000 1.009 86 G CA -0.422 44.701 45.100 0.037 0.000 0.625 86 G HN 0.501 nan 8.290 nan 0.000 0.501 87 D N 2.167 122.606 120.400 0.065 0.000 2.455 87 D HA 0.307 4.947 4.640 0.000 0.000 0.241 87 D C 0.674 177.016 176.300 0.070 0.000 1.138 87 D CA 0.492 54.541 54.000 0.083 0.000 0.877 87 D CB 0.711 41.600 40.800 0.148 0.000 1.187 87 D HN 0.357 nan 8.370 nan 0.000 0.451 88 K N 1.030 121.467 120.400 0.063 0.000 2.249 88 K HA 0.380 4.701 4.320 0.000 0.000 0.280 88 K C 0.007 176.645 176.600 0.063 0.000 1.033 88 K CA -0.558 55.757 56.287 0.047 0.000 0.946 88 K CB 1.358 33.884 32.500 0.044 0.000 1.005 88 K HN 0.300 nan 8.250 nan 0.000 0.469 89 V N -0.073 119.857 119.914 0.027 0.000 3.188 89 V HA 0.630 4.750 4.120 0.000 0.000 0.305 89 V C -0.871 175.203 176.094 -0.032 0.000 1.232 89 V CA -1.116 61.190 62.300 0.009 0.000 1.043 89 V CB 1.947 33.733 31.823 -0.061 0.000 1.068 89 V HN 0.659 nan 8.190 nan 0.000 0.439 90 I N 3.589 124.127 120.570 -0.054 0.000 2.468 90 I HA 0.527 4.697 4.170 0.000 0.000 0.285 90 I C -2.617 173.322 176.117 -0.297 0.000 1.039 90 I CA -1.764 59.497 61.300 -0.064 0.000 1.074 90 I CB 3.005 41.051 38.000 0.076 0.000 1.228 90 I HN 0.589 nan 8.210 nan 0.000 0.436 91 P HA 0.570 nan 4.420 nan 0.000 0.281 91 P C -1.381 175.623 177.300 -0.493 0.000 1.281 91 P CA -0.255 62.477 63.100 -0.614 0.000 0.811 91 P CB 1.442 32.958 31.700 -0.306 0.000 1.154 92 F N -3.345 116.533 119.950 -0.120 0.000 2.719 92 F HA 0.367 4.894 4.527 0.000 0.000 0.309 92 F C 0.698 176.331 175.800 -0.279 0.000 1.138 92 F CA -1.269 56.568 58.000 -0.272 0.000 0.943 92 F CB -0.635 38.025 39.000 -0.567 0.000 1.304 92 F HN 0.238 nan 8.300 nan 0.000 0.445 93 F N 0.422 120.371 119.950 -0.002 0.000 2.456 93 F HA 0.548 5.075 4.527 0.000 0.000 0.298 93 F C 0.832 176.578 175.800 -0.090 0.000 1.104 93 F CA -0.065 57.883 58.000 -0.086 0.000 1.435 93 F CB -1.051 37.833 39.000 -0.192 0.000 1.078 93 F HN 0.541 nan 8.300 nan 0.000 0.546 94 A N 4.294 126.745 122.820 -0.615 0.000 2.527 94 A HA 0.420 4.740 4.320 0.000 0.000 0.313 94 A C -2.371 175.131 177.584 -0.137 0.000 1.410 94 A CA -1.633 50.212 52.037 -0.320 0.000 1.060 94 A CB -0.881 17.593 19.000 -0.878 0.000 1.137 94 A HN 0.153 nan 8.150 nan 0.000 0.542 95 P HA 0.148 nan 4.420 nan 0.000 0.274 95 P C -0.854 176.504 177.300 0.096 0.000 1.237 95 P CA -0.179 63.007 63.100 0.143 0.000 0.793 95 P CB 0.975 32.761 31.700 0.144 0.000 0.977 96 Q N 1.132 121.004 119.800 0.121 0.000 2.786 96 Q HA 0.214 4.554 4.340 0.000 0.000 0.240 96 Q C 0.871 176.935 176.000 0.106 0.000 0.928 96 Q CA -0.443 55.415 55.803 0.092 0.000 0.721 96 Q CB 0.487 29.270 28.738 0.075 0.000 1.318 96 Q HN 0.644 nan 8.270 nan 0.000 0.474 97 C N 2.319 121.670 119.300 0.086 0.000 2.450 97 C HA 0.134 4.594 4.460 0.000 0.000 0.279 97 C C 1.182 176.211 174.990 0.066 0.000 1.335 97 C CA 0.604 59.668 59.018 0.076 0.000 1.749 97 C CB -0.352 27.424 27.740 0.061 0.000 1.963 97 C HN 1.045 nan 8.230 nan 0.000 0.501 98 K N -1.015 119.420 120.400 0.059 0.000 3.584 98 K HA -0.223 4.097 4.320 0.000 0.000 0.300 98 K C 0.274 176.897 176.600 0.038 0.000 1.285 98 K CA 1.717 58.033 56.287 0.049 0.000 1.008 98 K CB -1.319 31.213 32.500 0.053 0.000 1.271 98 K HN 0.706 nan 8.250 nan 0.000 0.447 99 R N 0.525 121.047 120.500 0.038 0.000 2.997 99 R HA 0.255 4.595 4.340 0.000 0.000 0.358 99 R C -0.309 176.007 176.300 0.027 0.000 1.191 99 R CA 0.226 56.343 56.100 0.030 0.000 1.113 99 R CB 0.614 30.932 30.300 0.030 0.000 1.433 99 R HN 0.389 nan 8.270 nan 0.000 0.584 100 C N -3.259 116.056 119.300 0.025 0.000 3.285 100 C HA 0.366 4.826 4.460 0.000 0.000 0.325 100 C C 1.492 176.490 174.990 0.014 0.000 1.304 100 C CA -1.216 57.815 59.018 0.021 0.000 1.319 100 C CB 1.956 29.712 27.740 0.027 0.000 1.640 100 C HN 0.503 nan 8.230 nan 0.000 0.477 101 K N 0.384 120.789 120.400 0.008 0.000 2.015 101 K HA -0.161 4.159 4.320 0.000 0.000 0.216 101 K C 1.795 178.390 176.600 -0.007 0.000 1.052 101 K CA 2.460 58.746 56.287 -0.001 0.000 0.937 101 K CB -0.418 32.079 32.500 -0.006 0.000 0.719 101 K HN 0.780 nan 8.250 nan 0.000 0.446 102 L N 0.470 121.685 121.223 -0.013 0.000 2.043 102 L HA -0.318 4.022 4.340 0.000 0.000 0.212 102 L C 2.821 179.685 176.870 -0.009 0.000 1.075 102 L CA 1.354 56.179 54.840 -0.025 0.000 0.752 102 L CB -0.562 41.474 42.059 -0.038 0.000 0.891 102 L HN 0.448 nan 8.230 nan 0.000 0.432 103 C N -0.242 119.063 119.300 0.008 0.000 2.422 103 C HA -0.112 4.348 4.460 0.000 0.000 0.279 103 C C 2.681 177.682 174.990 0.018 0.000 1.305 103 C CA 0.557 59.587 59.018 0.021 0.000 1.757 103 C CB -0.729 27.031 27.740 0.032 0.000 1.962 103 C HN 0.424 nan 8.230 nan 0.000 0.499 104 L N -0.232 120.998 121.223 0.012 0.000 2.240 104 L HA 0.009 4.349 4.340 0.000 0.000 0.211 104 L C 1.440 178.313 176.870 0.004 0.000 1.106 104 L CA 0.429 55.275 54.840 0.010 0.000 0.793 104 L CB -0.636 41.427 42.059 0.008 0.000 0.927 104 L HN 0.188 nan 8.230 nan 0.000 0.446 105 S N 1.324 117.021 115.700 -0.003 0.000 2.531 105 S HA 0.128 4.598 4.470 0.000 0.000 0.279 105 S C -1.361 173.235 174.600 -0.008 0.000 1.305 105 S CA -1.233 56.961 58.200 -0.010 0.000 1.058 105 S CB 0.745 63.931 63.200 -0.022 0.000 0.899 105 S HN 0.036 nan 8.310 nan 0.000 0.493 106 P HA 0.116 nan 4.420 nan 0.000 0.253 106 P C 0.690 177.977 177.300 -0.021 0.000 1.260 106 P CA 0.275 63.370 63.100 -0.009 0.000 0.800 106 P CB 0.080 31.776 31.700 -0.006 0.000 1.162 107 L N -1.623 119.584 121.223 -0.027 0.000 2.554 107 L HA 0.201 4.542 4.340 0.000 0.000 0.225 107 L C 1.236 178.080 176.870 -0.044 0.000 1.104 107 L CA 0.548 55.366 54.840 -0.036 0.000 0.866 107 L CB 0.024 42.061 42.059 -0.036 0.000 1.047 107 L HN 0.027 nan 8.230 nan 0.000 0.468 108 T N -0.806 113.725 114.554 -0.038 0.000 2.843 108 T HA 0.234 4.584 4.350 0.000 0.000 0.302 108 T C -0.278 174.414 174.700 -0.013 0.000 1.232 108 T CA -0.676 61.399 62.100 -0.041 0.000 1.009 108 T CB 1.478 70.304 68.868 -0.071 0.000 1.254 108 T HN 0.206 nan 8.240 nan 0.000 0.504 109 N N 2.723 121.432 118.700 0.015 0.000 2.200 109 N HA 0.165 4.906 4.740 0.000 0.000 0.224 109 N C -0.071 175.488 175.510 0.083 0.000 1.179 109 N CA -0.301 52.795 53.050 0.076 0.000 0.877 109 N CB 0.046 38.622 38.487 0.148 0.000 1.072 109 N HN 0.481 nan 8.380 nan 0.000 0.519 110 L N 0.963 122.170 121.223 -0.026 0.000 2.395 110 L HA 0.371 4.711 4.340 0.000 0.000 0.269 110 L C 0.470 177.327 176.870 -0.023 0.000 1.133 110 L CA -0.847 53.936 54.840 -0.096 0.000 0.812 110 L CB 1.256 43.166 42.059 -0.249 0.000 1.125 110 L HN 0.107 nan 8.230 nan 0.000 0.452 111 C N 0.976 120.287 119.300 0.018 0.000 2.562 111 C HA 0.641 5.102 4.460 0.000 0.000 0.332 111 C C 1.577 176.599 174.990 0.053 0.000 1.201 111 C CA -0.306 58.736 59.018 0.040 0.000 1.803 111 C CB 1.212 28.991 27.740 0.066 0.000 2.328 111 C HN 0.998 nan 8.230 nan 0.000 0.500 112 G N 1.771 110.604 108.800 0.056 0.000 2.776 112 G HA2 -0.077 3.883 3.960 0.000 0.000 0.209 112 G HA3 -0.077 3.883 3.960 0.000 0.000 0.209 112 G C 1.354 176.307 174.900 0.089 0.000 1.145 112 G CA 0.584 45.733 45.100 0.082 0.000 0.791 112 G HN 0.906 nan 8.290 nan 0.000 0.530 113 K N -0.057 120.391 120.400 0.080 0.000 2.097 113 K HA 0.060 4.380 4.320 0.000 0.000 0.205 113 K C 0.876 177.515 176.600 0.065 0.000 1.050 113 K CA 0.040 56.367 56.287 0.066 0.000 0.938 113 K CB -0.247 32.295 32.500 0.072 0.000 0.718 113 K HN 0.271 nan 8.250 nan 0.000 0.442 114 L N 1.709 122.996 121.223 0.108 0.000 2.490 114 L HA 0.008 4.348 4.340 0.000 0.000 0.274 114 L C 1.370 178.227 176.870 -0.021 0.000 1.201 114 L CA 0.068 54.970 54.840 0.104 0.000 0.869 114 L CB 0.534 42.725 42.059 0.220 0.000 1.123 114 L HN 0.204 nan 8.230 nan 0.000 0.484 115 R N 0.883 121.255 120.500 -0.213 0.000 2.167 115 R HA 0.105 4.446 4.340 0.000 0.000 0.195 115 R C 0.528 176.333 176.300 -0.824 0.000 1.027 115 R CA -0.235 55.598 56.100 -0.445 0.000 1.114 115 R CB 0.128 30.294 30.300 -0.224 0.000 1.075 115 R HN 0.539 nan 8.270 nan 0.000 0.538 116 N N 1.051 119.468 118.700 -0.472 0.000 2.406 116 N HA 0.035 4.776 4.740 0.000 0.000 0.251 116 N C -0.502 174.862 175.510 -0.243 0.000 1.069 116 N CA 0.086 52.925 53.050 -0.353 0.000 0.947 116 N CB 0.661 39.088 38.487 -0.100 0.000 1.111 116 N HN 0.004 nan 8.380 nan 0.000 0.497 117 F N 2.098 122.029 119.950 -0.032 0.000 2.727 117 F HA 0.294 4.821 4.527 0.000 0.000 0.302 117 F C 1.760 177.486 175.800 -0.123 0.000 1.097 117 F CA -0.093 57.863 58.000 -0.073 0.000 1.330 117 F CB 0.329 39.284 39.000 -0.076 0.000 1.084 117 F HN 0.338 nan 8.300 nan 0.000 0.578 118 K N -0.809 119.569 120.400 -0.036 0.000 2.350 118 K HA 0.152 4.472 4.320 0.000 0.000 0.196 118 K C -0.430 175.760 176.600 -0.683 0.000 1.084 118 K CA 0.654 56.732 56.287 -0.348 0.000 0.967 118 K CB 0.213 32.475 32.500 -0.397 0.000 0.950 118 K HN 0.211 nan 8.250 nan 0.000 0.512 119 Y N 0.328 120.633 120.300 0.009 0.000 2.511 119 Y HA 0.261 4.811 4.550 0.000 0.000 0.356 119 Y C -2.026 173.858 175.900 -0.026 0.000 1.002 119 Y CA -2.181 55.913 58.100 -0.010 0.000 1.127 119 Y CB 1.296 39.741 38.460 -0.025 0.000 1.137 119 Y HN -0.036 nan 8.280 nan 0.000 0.652 120 P HA -0.249 nan 4.420 nan 0.000 0.216 120 P C 2.051 179.326 177.300 -0.041 0.000 1.154 120 P CA 2.207 65.326 63.100 0.031 0.000 0.865 120 P CB 0.305 32.042 31.700 0.062 0.000 0.789 121 T N -0.530 113.999 114.554 -0.041 0.000 2.760 121 T HA -0.183 4.168 4.350 0.000 0.000 0.269 121 T C 1.295 175.980 174.700 -0.025 0.000 1.047 121 T CA 1.402 63.458 62.100 -0.073 0.000 1.139 121 T CB -0.931 67.959 68.868 0.037 0.000 0.855 121 T HN 0.192 nan 8.240 nan 0.000 0.471 122 I N -1.047 119.526 120.570 0.004 0.000 3.884 122 I HA 0.446 4.616 4.170 0.000 0.000 0.330 122 I C -0.078 176.012 176.117 -0.045 0.000 1.451 122 I CA -0.697 60.579 61.300 -0.040 0.000 1.165 122 I CB -0.046 37.903 38.000 -0.085 0.000 1.097 122 I HN -0.056 nan 8.210 nan 0.000 0.404 123 D N 1.369 121.743 120.400 -0.043 0.000 2.326 123 D HA 0.264 4.904 4.640 0.000 0.000 0.251 123 D C 0.091 176.370 176.300 -0.035 0.000 1.023 123 D CA 0.069 54.047 54.000 -0.037 0.000 0.966 123 D CB 0.987 41.768 40.800 -0.031 0.000 1.156 123 D HN 0.309 nan 8.370 nan 0.000 0.494 124 Q N -0.230 119.561 119.800 -0.015 0.000 2.475 124 Q HA -0.203 4.137 4.340 0.000 0.000 0.280 124 Q C 0.366 176.388 176.000 0.037 0.000 1.234 124 Q CA 0.756 56.558 55.803 -0.002 0.000 0.873 124 Q CB -1.073 27.666 28.738 0.001 0.000 1.256 124 Q HN 0.669 nan 8.270 nan 0.000 0.475 125 E N 0.280 120.518 120.200 0.064 0.000 2.482 125 E HA 0.013 4.363 4.350 0.000 0.000 0.196 125 E C 0.474 177.229 176.600 0.258 0.000 1.047 125 E CA 0.620 57.125 56.400 0.176 0.000 0.869 125 E CB 0.311 30.073 29.700 0.103 0.000 0.836 125 E HN 0.576 nan 8.360 nan 0.000 0.520 126 L N -0.103 121.160 121.223 0.066 0.000 2.502 126 L HA 0.363 4.703 4.340 0.000 0.000 0.253 126 L C 0.012 176.745 176.870 -0.229 0.000 1.070 126 L CA -1.299 53.486 54.840 -0.092 0.000 0.871 126 L CB 1.603 43.659 42.059 -0.004 0.000 1.487 126 L HN -0.120 nan 8.230 nan 0.000 0.408 127 M N 0.244 119.648 119.600 -0.326 0.000 2.114 127 M HA 0.165 4.645 4.480 0.000 0.000 0.293 127 M C 1.301 177.524 176.300 -0.128 0.000 1.201 127 M CA 0.017 55.167 55.300 -0.249 0.000 1.107 127 M CB 0.362 32.807 32.600 -0.259 0.000 1.405 127 M HN 0.536 nan 8.290 nan 0.000 0.486 128 E N 1.411 121.555 120.200 -0.094 0.000 2.086 128 E HA -0.222 4.129 4.350 0.000 0.000 0.200 128 E C 0.845 177.416 176.600 -0.048 0.000 1.012 128 E CA 1.812 58.178 56.400 -0.056 0.000 0.812 128 E CB -0.486 29.190 29.700 -0.041 0.000 0.743 128 E HN 0.667 nan 8.360 nan 0.000 0.453 129 D N -0.003 120.365 120.400 -0.054 0.000 2.346 129 D HA -0.067 4.573 4.640 0.000 0.000 0.248 129 D C 0.482 176.757 176.300 -0.041 0.000 1.173 129 D CA 0.080 54.055 54.000 -0.042 0.000 0.878 129 D CB -0.265 40.511 40.800 -0.040 0.000 0.919 129 D HN -0.033 nan 8.370 nan 0.000 0.513 130 R N -0.755 119.717 120.500 -0.046 0.000 3.875 130 R HA -0.198 4.142 4.340 0.000 0.000 0.321 130 R C -0.262 176.014 176.300 -0.039 0.000 1.196 130 R CA 1.439 57.519 56.100 -0.034 0.000 0.868 130 R CB -2.519 27.770 30.300 -0.018 0.000 1.333 130 R HN 0.560 nan 8.270 nan 0.000 0.522 131 T N -5.508 109.008 114.554 -0.062 0.000 2.762 131 T HA 0.748 5.099 4.350 0.000 0.000 0.272 131 T C -0.136 174.517 174.700 -0.078 0.000 0.982 131 T CA -0.053 62.011 62.100 -0.059 0.000 1.013 131 T CB 1.913 70.751 68.868 -0.050 0.000 1.309 131 T HN 0.196 nan 8.240 nan 0.000 0.572 132 S N -1.388 114.291 115.700 -0.035 0.000 2.566 132 S HA 0.545 5.015 4.470 0.000 0.000 0.298 132 S C 0.334 174.952 174.600 0.030 0.000 1.083 132 S CA -0.907 57.326 58.200 0.055 0.000 0.978 132 S CB 1.457 64.733 63.200 0.126 0.000 1.073 132 S HN 0.633 nan 8.310 nan 0.000 0.491 133 R N 1.362 121.894 120.500 0.054 0.000 2.312 133 R HA 0.252 4.592 4.340 0.000 0.000 0.205 133 R C -0.804 175.338 176.300 -0.264 0.000 0.904 133 R CA 0.284 56.265 56.100 -0.199 0.000 1.052 133 R CB -0.377 29.708 30.300 -0.359 0.000 1.014 133 R HN 0.512 nan 8.270 nan 0.000 0.503 134 F N 0.651 120.624 119.950 0.039 0.000 2.415 134 F HA 0.360 4.887 4.527 0.000 0.000 0.348 134 F C 0.440 176.228 175.800 -0.021 0.000 1.119 134 F CA -0.490 57.484 58.000 -0.044 0.000 1.069 134 F CB 1.636 40.547 39.000 -0.148 0.000 1.124 134 F HN -0.357 nan 8.300 nan 0.000 0.472 135 T N 2.591 117.261 114.554 0.193 0.000 2.881 135 T HA 0.488 4.838 4.350 0.000 0.000 0.290 135 T C -1.450 173.321 174.700 0.119 0.000 1.000 135 T CA -0.622 61.550 62.100 0.120 0.000 0.978 135 T CB 1.491 70.410 68.868 0.084 0.000 0.997 135 T HN 0.761 nan 8.240 nan 0.000 0.443 136 C N 4.434 123.811 119.300 0.127 0.000 2.607 136 C HA 0.546 5.006 4.460 0.000 0.000 0.350 136 C C -0.423 174.707 174.990 0.233 0.000 1.101 136 C CA -0.703 58.416 59.018 0.169 0.000 1.282 136 C CB -0.496 27.338 27.740 0.158 0.000 1.825 136 C HN 1.067 nan 8.230 nan 0.000 0.460 137 K N 4.333 124.841 120.400 0.181 0.000 3.419 137 K HA -0.173 4.147 4.320 0.000 0.000 0.272 137 K C 0.811 177.484 176.600 0.122 0.000 0.973 137 K CA 1.025 57.398 56.287 0.144 0.000 0.749 137 K CB -1.451 31.143 32.500 0.157 0.000 1.403 137 K HN 1.959 nan 8.250 nan 0.000 0.456 138 G N 0.509 109.367 108.800 0.097 0.000 2.366 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.299 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.299 138 G C -0.196 174.759 174.900 0.092 0.000 1.020 138 G CA 1.011 46.157 45.100 0.077 0.000 1.026 138 G HN 0.522 nan 8.290 nan 0.000 0.512 139 R N -1.235 119.335 120.500 0.115 0.000 2.710 139 R HA 0.522 4.862 4.340 0.000 0.000 0.270 139 R C -0.789 175.564 176.300 0.088 0.000 1.021 139 R CA -0.739 55.432 56.100 0.119 0.000 0.889 139 R CB 1.364 31.788 30.300 0.206 0.000 1.243 139 R HN 0.160 nan 8.270 nan 0.000 0.464 140 S N 2.255 117.981 115.700 0.044 0.000 2.457 140 S HA 0.447 4.917 4.470 0.000 0.000 0.289 140 S C -0.206 174.370 174.600 -0.039 0.000 1.163 140 S CA -0.603 57.597 58.200 -0.001 0.000 1.078 140 S CB 0.506 63.670 63.200 -0.061 0.000 0.987 140 S HN 0.223 nan 8.310 nan 0.000 0.482 141 I N 3.390 123.966 120.570 0.010 0.000 2.392 141 I HA 0.311 4.482 4.170 0.000 0.000 0.295 141 I C -0.114 176.052 176.117 0.083 0.000 0.985 141 I CA -0.903 60.389 61.300 -0.013 0.000 1.221 141 I CB 0.307 38.259 38.000 -0.079 0.000 1.366 141 I HN 0.540 nan 8.210 nan 0.000 0.467 142 Y N 4.732 125.083 120.300 0.085 0.000 2.397 142 Y HA 0.118 4.668 4.550 0.000 0.000 0.335 142 Y C 1.301 177.331 175.900 0.217 0.000 1.213 142 Y CA 0.540 58.733 58.100 0.155 0.000 1.391 142 Y CB 0.348 38.837 38.460 0.048 0.000 1.293 142 Y HN 0.427 nan 8.280 nan 0.000 0.557 143 H N 1.405 120.710 119.070 0.392 0.000 2.505 143 H HA 0.243 4.799 4.556 0.000 0.000 0.358 143 H C -1.283 174.235 175.328 0.318 0.000 1.304 143 H CA -0.479 55.793 56.048 0.374 0.000 1.393 143 H CB 1.288 31.219 29.762 0.283 0.000 1.591 143 H HN 0.472 nan 8.280 nan 0.000 0.595 144 F N 1.502 121.566 119.950 0.190 0.000 2.579 144 F HA 0.176 4.703 4.527 0.000 0.000 0.325 144 F C 0.097 175.931 175.800 0.056 0.000 1.162 144 F CA -0.942 57.087 58.000 0.048 0.000 0.946 144 F CB 0.489 39.465 39.000 -0.039 0.000 1.211 144 F HN 0.635 nan 8.300 nan 0.000 0.447 145 M N 4.859 124.196 119.600 -0.438 0.000 2.612 145 M HA -0.238 4.242 4.480 0.000 0.000 0.194 145 M C 1.093 177.349 176.300 -0.073 0.000 0.530 145 M CA 1.257 56.317 55.300 -0.400 0.000 0.548 145 M CB -2.232 29.893 32.600 -0.791 0.000 2.013 145 M HN 1.260 nan 8.290 nan 0.000 0.711 146 G N -1.395 107.419 108.800 0.023 0.000 2.179 146 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 146 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 146 G C 0.300 175.256 174.900 0.093 0.000 1.010 146 G CA 0.492 45.633 45.100 0.068 0.000 0.736 146 G HN 0.564 nan 8.290 nan 0.000 0.513 147 V N -1.482 118.513 119.914 0.135 0.000 3.629 147 V HA 0.370 4.490 4.120 0.000 0.000 0.194 147 V C 1.647 177.851 176.094 0.184 0.000 1.343 147 V CA 1.037 63.413 62.300 0.126 0.000 1.292 147 V CB -0.076 31.814 31.823 0.113 0.000 1.287 147 V HN 1.061 nan 8.190 nan 0.000 0.554 148 S N 2.107 117.921 115.700 0.190 0.000 3.527 148 S HA -0.143 4.327 4.470 0.000 0.000 0.409 148 S C 1.135 175.775 174.600 0.067 0.000 0.900 148 S CA 0.677 58.955 58.200 0.129 0.000 1.320 148 S CB -1.015 62.304 63.200 0.198 0.000 0.915 148 S HN 0.981 nan 8.310 nan 0.000 0.575 149 S N -0.510 115.186 115.700 -0.008 0.000 2.603 149 S HA 0.158 4.628 4.470 0.000 0.000 0.220 149 S C 0.488 175.260 174.600 0.287 0.000 0.967 149 S CA -0.109 58.137 58.200 0.075 0.000 0.920 149 S CB -0.151 63.089 63.200 0.066 0.000 0.773 149 S HN 0.470 nan 8.310 nan 0.000 0.529 150 F N 3.287 123.329 119.950 0.154 0.000 2.859 150 F HA 0.580 5.107 4.527 0.000 0.000 0.315 150 F C 0.864 176.726 175.800 0.103 0.000 1.207 150 F CA -1.358 56.796 58.000 0.256 0.000 1.370 150 F CB -1.196 37.969 39.000 0.275 0.000 1.314 150 F HN 0.233 nan 8.300 nan 0.000 0.555 151 S N -0.468 115.308 115.700 0.128 0.000 2.543 151 S HA 0.196 4.666 4.470 0.000 0.000 0.273 151 S C 0.650 174.966 174.600 -0.474 0.000 1.152 151 S CA -0.571 57.561 58.200 -0.113 0.000 0.910 151 S CB 1.451 64.592 63.200 -0.098 0.000 1.105 151 S HN 0.356 nan 8.310 nan 0.000 0.465 152 Q N 2.203 121.478 119.800 -0.875 0.000 2.197 152 Q HA -0.047 4.293 4.340 0.000 0.000 0.207 152 Q C -0.806 174.578 176.000 -1.026 0.000 0.984 152 Q CA 1.710 56.583 55.803 -1.550 0.000 0.869 152 Q CB 0.015 28.139 28.738 -1.023 0.000 0.906 152 Q HN 0.718 nan 8.270 nan 0.000 0.426 153 Y N -0.986 119.120 120.300 -0.323 0.000 2.425 153 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 153 Y C -0.293 175.606 175.900 -0.001 0.000 0.969 153 Y CA -0.635 57.374 58.100 -0.151 0.000 1.052 153 Y CB 2.415 40.814 38.460 -0.101 0.000 1.215 153 Y HN -0.196 nan 8.280 nan 0.000 0.451 154 T N 1.799 116.433 114.554 0.133 0.000 2.883 154 T HA 0.724 5.074 4.350 0.000 0.000 0.301 154 T C -1.947 172.780 174.700 0.044 0.000 1.158 154 T CA -0.590 61.614 62.100 0.175 0.000 1.007 154 T CB 1.094 70.086 68.868 0.206 0.000 1.186 154 T HN 0.312 nan 8.240 nan 0.000 0.499 155 V N 3.964 123.862 119.914 -0.026 0.000 2.409 155 V HA 0.745 4.865 4.120 0.000 0.000 0.291 155 V C 0.210 176.292 176.094 -0.020 0.000 1.020 155 V CA -0.607 61.658 62.300 -0.058 0.000 0.848 155 V CB 0.960 32.713 31.823 -0.116 0.000 0.990 155 V HN 0.860 nan 8.190 nan 0.000 0.430 156 V N 1.676 121.549 119.914 -0.069 0.000 3.074 156 V HA 0.813 4.933 4.120 0.000 0.000 0.314 156 V C 0.013 176.040 176.094 -0.111 0.000 1.117 156 V CA -0.700 61.552 62.300 -0.079 0.000 1.014 156 V CB 2.123 33.873 31.823 -0.120 0.000 1.057 156 V HN 0.763 nan 8.190 nan 0.000 0.438 157 S N 0.035 115.681 115.700 -0.090 0.000 2.565 157 S HA 0.224 4.694 4.470 0.000 0.000 0.276 157 S C 0.910 175.464 174.600 -0.076 0.000 1.326 157 S CA 0.352 58.513 58.200 -0.066 0.000 1.045 157 S CB 0.848 64.031 63.200 -0.029 0.000 0.918 157 S HN 1.001 nan 8.310 nan 0.000 0.505 158 E N 2.747 122.932 120.200 -0.024 0.000 2.267 158 E HA -0.158 4.192 4.350 0.000 0.000 0.197 158 E C 1.707 178.379 176.600 0.121 0.000 0.998 158 E CA 1.131 57.566 56.400 0.057 0.000 0.830 158 E CB -0.185 29.616 29.700 0.169 0.000 0.751 158 E HN 0.791 nan 8.360 nan 0.000 0.491 159 A N 0.351 123.226 122.820 0.091 0.000 2.208 159 A HA -0.012 4.308 4.320 0.000 0.000 0.209 159 A C 0.946 178.641 177.584 0.185 0.000 1.161 159 A CA 0.432 52.554 52.037 0.142 0.000 0.782 159 A CB -0.004 19.062 19.000 0.111 0.000 0.816 159 A HN 0.141 nan 8.150 nan 0.000 0.477 160 N N -0.273 118.453 118.700 0.044 0.000 2.328 160 N HA 0.391 5.131 4.740 0.000 0.000 0.247 160 N C -0.989 174.099 175.510 -0.703 0.000 1.165 160 N CA -0.093 52.927 53.050 -0.049 0.000 0.873 160 N CB 0.841 39.305 38.487 -0.038 0.000 1.125 160 N HN 0.394 nan 8.380 nan 0.000 0.513 161 L N -3.359 117.480 121.223 -0.639 0.000 2.671 161 L HA 0.971 5.311 4.340 0.000 0.000 0.259 161 L C -1.231 175.545 176.870 -0.156 0.000 1.021 161 L CA -2.124 52.182 54.840 -0.890 0.000 0.871 161 L CB 0.720 42.401 42.059 -0.631 0.000 1.472 161 L HN -0.189 nan 8.230 nan 0.000 0.410 162 A N 0.607 123.414 122.820 -0.021 0.000 2.414 162 A HA 0.863 5.183 4.320 0.000 0.000 0.306 162 A C -0.782 176.977 177.584 0.291 0.000 1.054 162 A CA -0.733 51.493 52.037 0.314 0.000 0.724 162 A CB 1.688 20.932 19.000 0.406 0.000 1.267 162 A HN 0.831 nan 8.150 nan 0.000 0.418 163 R N 1.299 121.997 120.500 0.330 0.000 2.265 163 R HA 0.537 4.877 4.340 0.000 0.000 0.314 163 R C -0.348 176.035 176.300 0.139 0.000 1.053 163 R CA -0.122 56.125 56.100 0.247 0.000 0.931 163 R CB 0.681 31.074 30.300 0.154 0.000 1.024 163 R HN 0.808 nan 8.270 nan 0.000 0.457 164 V N 0.273 120.254 119.914 0.112 0.000 3.166 164 V HA 0.335 4.455 4.120 0.000 0.000 0.317 164 V C 0.091 176.221 176.094 0.062 0.000 1.136 164 V CA -1.137 61.214 62.300 0.085 0.000 1.035 164 V CB 1.562 33.437 31.823 0.087 0.000 1.110 164 V HN 0.796 nan 8.190 nan 0.000 0.450 165 D N 1.330 121.759 120.400 0.050 0.000 2.658 165 D HA -0.120 4.520 4.640 0.000 0.000 0.230 165 D C 0.535 176.855 176.300 0.032 0.000 1.118 165 D CA 0.600 54.620 54.000 0.034 0.000 0.848 165 D CB 0.871 41.685 40.800 0.025 0.000 1.160 165 D HN 0.693 nan 8.370 nan 0.000 0.497 166 D N 3.304 123.719 120.400 0.025 0.000 2.265 166 D HA -0.163 4.477 4.640 0.000 0.000 0.208 166 D C 0.487 176.799 176.300 0.019 0.000 0.977 166 D CA 1.049 55.063 54.000 0.023 0.000 0.871 166 D CB 0.199 41.010 40.800 0.018 0.000 0.925 166 D HN 0.658 nan 8.370 nan 0.000 0.485 167 E N 0.187 120.395 120.200 0.014 0.000 2.411 167 E HA 0.372 4.722 4.350 0.000 0.000 0.204 167 E C -0.169 176.439 176.600 0.015 0.000 1.059 167 E CA -0.347 56.057 56.400 0.008 0.000 1.112 167 E CB 0.784 30.481 29.700 -0.006 0.000 1.168 167 E HN 0.053 nan 8.360 nan 0.000 0.445 168 A N 2.016 124.856 122.820 0.032 0.000 2.328 168 A HA 0.162 4.483 4.320 0.000 0.000 0.284 168 A C 0.202 177.823 177.584 0.061 0.000 1.160 168 A CA -0.612 51.459 52.037 0.056 0.000 0.818 168 A CB 0.300 19.339 19.000 0.065 0.000 1.087 168 A HN 0.123 nan 8.150 nan 0.000 0.504 169 N N 3.096 121.850 118.700 0.090 0.000 2.549 169 N HA 0.079 4.819 4.740 0.000 0.000 0.267 169 N C 0.709 176.261 175.510 0.070 0.000 1.182 169 N CA -0.092 53.009 53.050 0.084 0.000 1.019 169 N CB -0.399 38.160 38.487 0.121 0.000 1.380 169 N HN 0.636 nan 8.380 nan 0.000 0.505 170 L N 1.477 122.729 121.223 0.048 0.000 2.351 170 L HA -0.159 4.181 4.340 0.000 0.000 0.220 170 L C 1.359 178.247 176.870 0.031 0.000 1.127 170 L CA 1.139 56.001 54.840 0.036 0.000 0.786 170 L CB -0.150 41.927 42.059 0.030 0.000 0.914 170 L HN 0.533 nan 8.230 nan 0.000 0.443 171 E N -0.908 119.312 120.200 0.034 0.000 2.476 171 E HA 0.005 4.355 4.350 0.000 0.000 0.191 171 E C 1.499 178.103 176.600 0.008 0.000 1.064 171 E CA -0.145 56.272 56.400 0.028 0.000 0.866 171 E CB 0.390 30.109 29.700 0.032 0.000 0.952 171 E HN 0.287 nan 8.360 nan 0.000 0.492 172 R N -0.731 119.762 120.500 -0.013 0.000 2.840 172 R HA 0.084 4.424 4.340 0.000 0.000 0.173 172 R C 1.801 177.984 176.300 -0.195 0.000 0.791 172 R CA 0.202 56.245 56.100 -0.096 0.000 1.069 172 R CB -0.597 29.667 30.300 -0.059 0.000 1.537 172 R HN 0.024 nan 8.270 nan 0.000 0.609 173 V N 3.115 122.949 119.914 -0.133 0.000 3.186 173 V HA -0.174 3.946 4.120 0.000 0.000 0.270 173 V C 2.108 178.165 176.094 -0.062 0.000 1.149 173 V CA 1.739 63.960 62.300 -0.131 0.000 1.160 173 V CB -0.805 31.018 31.823 -0.001 0.000 0.758 173 V HN 0.525 nan 8.190 nan 0.000 0.516 174 C N -1.474 117.804 119.300 -0.036 0.000 2.448 174 C HA 0.015 4.476 4.460 0.000 0.000 0.280 174 C C 2.254 177.252 174.990 0.014 0.000 1.398 174 C CA 0.148 59.172 59.018 0.009 0.000 1.774 174 C CB -1.640 26.117 27.740 0.028 0.000 1.888 174 C HN 0.505 nan 8.230 nan 0.000 0.519 175 L N 0.712 121.914 121.223 -0.034 0.000 2.362 175 L HA 0.028 4.369 4.340 0.000 0.000 0.219 175 L C 2.497 179.396 176.870 0.049 0.000 1.134 175 L CA 1.077 55.913 54.840 -0.006 0.000 0.807 175 L CB -0.456 41.560 42.059 -0.072 0.000 0.927 175 L HN 0.341 nan 8.230 nan 0.000 0.447 176 I N -0.226 120.357 120.570 0.023 0.000 3.111 176 I HA -0.090 4.080 4.170 0.000 0.000 0.272 176 I C 2.410 178.631 176.117 0.173 0.000 1.268 176 I CA 0.701 62.055 61.300 0.089 0.000 1.467 176 I CB -0.477 37.550 38.000 0.044 0.000 1.087 176 I HN 0.233 nan 8.210 nan 0.000 0.467 177 G N -0.338 108.568 108.800 0.177 0.000 2.498 177 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 177 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 177 G C 1.094 176.211 174.900 0.361 0.000 1.119 177 G CA 1.069 46.323 45.100 0.257 0.000 0.766 177 G HN 0.532 nan 8.290 nan 0.000 0.552 178 C N -3.284 116.186 119.300 0.283 0.000 3.373 178 C HA 0.384 4.844 4.460 0.000 0.000 0.139 178 C C 2.801 177.899 174.990 0.180 0.000 2.679 178 C CA 1.339 60.559 59.018 0.337 0.000 0.842 178 C CB -0.661 27.328 27.740 0.415 0.000 1.422 178 C HN 0.506 nan 8.230 nan 0.000 0.663 179 G N 1.223 110.130 108.800 0.179 0.000 2.808 179 G HA2 -0.368 3.592 3.960 0.000 0.000 0.225 179 G HA3 -0.368 3.592 3.960 0.000 0.000 0.225 179 G C 1.289 176.247 174.900 0.097 0.000 1.210 179 G CA 2.040 47.224 45.100 0.141 0.000 0.777 179 G HN 0.817 nan 8.290 nan 0.000 0.640 180 F N 2.025 121.939 119.950 -0.060 0.000 2.046 180 F HA -0.107 4.420 4.527 0.000 0.000 0.297 180 F C 3.058 178.793 175.800 -0.108 0.000 1.123 180 F CA 2.204 60.123 58.000 -0.135 0.000 1.199 180 F CB -0.608 38.238 39.000 -0.257 0.000 0.972 180 F HN 0.182 nan 8.300 nan 0.000 0.474 181 S N -0.001 115.613 115.700 -0.145 0.000 2.392 181 S HA -0.240 4.230 4.470 0.000 0.000 0.232 181 S C 2.153 176.654 174.600 -0.165 0.000 1.041 181 S CA 1.499 59.533 58.200 -0.276 0.000 1.026 181 S CB -0.670 62.206 63.200 -0.540 0.000 0.845 181 S HN 0.480 nan 8.310 nan 0.000 0.465 182 S N 1.143 116.721 115.700 -0.203 0.000 2.338 182 S HA -0.016 4.454 4.470 0.000 0.000 0.218 182 S C 2.295 176.841 174.600 -0.090 0.000 1.032 182 S CA 1.133 59.261 58.200 -0.120 0.000 0.999 182 S CB -1.011 62.197 63.200 0.013 0.000 0.905 182 S HN 0.649 nan 8.310 nan 0.000 0.439 183 G N 0.081 108.829 108.800 -0.086 0.000 2.402 183 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 183 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 183 G C 1.298 176.128 174.900 -0.117 0.000 1.162 183 G CA 0.765 45.818 45.100 -0.079 0.000 0.777 183 G HN 0.467 nan 8.290 nan 0.000 0.539 184 Y N 1.941 121.993 120.300 -0.414 0.000 2.070 184 Y HA -0.072 4.478 4.550 0.000 0.000 0.280 184 Y C 2.836 178.617 175.900 -0.197 0.000 1.148 184 Y CA 1.691 59.516 58.100 -0.458 0.000 1.125 184 Y CB -0.749 37.071 38.460 -1.066 0.000 0.975 184 Y HN 0.118 nan 8.280 nan 0.000 0.492 185 G N -0.423 108.353 108.800 -0.041 0.000 2.422 185 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 185 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 185 G C 1.858 176.459 174.900 -0.498 0.000 1.146 185 G CA 1.137 45.927 45.100 -0.517 0.000 0.769 185 G HN 0.649 nan 8.290 nan 0.000 0.547 186 A N 1.333 123.978 122.820 -0.293 0.000 1.873 186 A HA 0.104 4.424 4.320 0.000 0.000 0.218 186 A C 2.844 180.293 177.584 -0.226 0.000 1.193 186 A CA 2.723 54.633 52.037 -0.211 0.000 0.629 186 A CB -0.958 17.976 19.000 -0.111 0.000 0.826 186 A HN 0.864 nan 8.150 nan 0.000 0.447 187 A N -0.551 122.132 122.820 -0.228 0.000 1.873 187 A HA -0.004 4.316 4.320 0.000 0.000 0.215 187 A C 2.171 179.564 177.584 -0.319 0.000 1.186 187 A CA 1.507 53.402 52.037 -0.236 0.000 0.616 187 A CB -0.541 18.347 19.000 -0.188 0.000 0.823 187 A HN 0.500 nan 8.150 nan 0.000 0.442 188 I N -0.250 120.083 120.570 -0.394 0.000 2.233 188 I HA -0.184 3.986 4.170 0.000 0.000 0.243 188 I C 2.095 177.972 176.117 -0.399 0.000 1.093 188 I CA 1.132 62.187 61.300 -0.408 0.000 1.380 188 I CB -0.286 37.414 38.000 -0.499 0.000 1.067 188 I HN 0.324 nan 8.210 nan 0.000 0.413 189 N N -0.157 118.245 118.700 -0.496 0.000 2.333 189 N HA -0.021 4.719 4.740 0.000 0.000 0.183 189 N C 1.845 177.181 175.510 -0.290 0.000 1.030 189 N CA 1.499 54.286 53.050 -0.440 0.000 0.867 189 N CB -0.534 37.569 38.487 -0.641 0.000 1.027 189 N HN 0.182 nan 8.380 nan 0.000 0.435 190 T N 1.346 115.741 114.554 -0.265 0.000 2.770 190 T HA 0.082 4.432 4.350 0.000 0.000 0.258 190 T C 2.032 176.663 174.700 -0.115 0.000 1.039 190 T CA 1.316 63.321 62.100 -0.158 0.000 1.143 190 T CB -0.320 68.475 68.868 -0.121 0.000 0.866 190 T HN 0.274 nan 8.240 nan 0.000 0.428 191 A N 1.019 123.756 122.820 -0.138 0.000 1.929 191 A HA 0.068 4.389 4.320 0.000 0.000 0.216 191 A C 0.954 178.414 177.584 -0.207 0.000 1.176 191 A CA 0.934 52.910 52.037 -0.102 0.000 0.628 191 A CB -0.331 18.595 19.000 -0.123 0.000 0.816 191 A HN 0.551 nan 8.150 nan 0.000 0.444 192 K N -0.869 119.351 120.400 -0.300 0.000 3.239 192 K HA -0.101 4.219 4.320 0.000 0.000 0.270 192 K C -0.629 175.602 176.600 -0.615 0.000 1.083 192 K CA 0.347 56.441 56.287 -0.322 0.000 0.782 192 K CB -2.259 30.151 32.500 -0.150 0.000 1.290 192 K HN 0.260 nan 8.250 nan 0.000 0.474 193 V N 1.694 121.169 119.914 -0.732 0.000 2.540 193 V HA -0.007 4.114 4.120 0.000 0.000 0.297 193 V C 1.332 177.186 176.094 -0.400 0.000 1.024 193 V CA 0.757 62.527 62.300 -0.883 0.000 1.105 193 V CB 0.847 32.391 31.823 -0.465 0.000 0.938 193 V HN 0.513 nan 8.190 nan 0.000 0.482 194 T N 4.145 118.584 114.554 -0.191 0.000 2.952 194 T HA 0.583 4.933 4.350 0.000 0.000 0.286 194 T C -2.790 171.934 174.700 0.041 0.000 1.024 194 T CA -2.501 59.599 62.100 -0.001 0.000 1.029 194 T CB 1.757 70.691 68.868 0.109 0.000 1.094 194 T HN 0.408 nan 8.240 nan 0.000 0.515 195 P HA 0.293 nan 4.420 nan 0.000 0.266 195 P C 1.173 178.501 177.300 0.046 0.000 1.195 195 P CA 1.095 64.213 63.100 0.029 0.000 0.768 195 P CB 0.195 31.905 31.700 0.017 0.000 0.838 196 G N 1.616 110.445 108.800 0.047 0.000 2.245 196 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 196 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 196 G C 0.486 175.431 174.900 0.075 0.000 0.985 196 G CA 0.479 45.608 45.100 0.049 0.000 0.625 196 G HN 0.797 nan 8.290 nan 0.000 0.536 197 S N -0.382 115.389 115.700 0.117 0.000 2.624 197 S HA 0.642 5.112 4.470 0.000 0.000 0.263 197 S C 0.128 174.823 174.600 0.157 0.000 1.287 197 S CA 0.632 58.938 58.200 0.177 0.000 0.990 197 S CB 1.712 65.128 63.200 0.359 0.000 0.950 197 S HN 0.589 nan 8.310 nan 0.000 0.561 198 T N 1.225 115.875 114.554 0.162 0.000 2.794 198 T HA 0.598 4.948 4.350 0.000 0.000 0.280 198 T C -0.494 174.298 174.700 0.153 0.000 0.987 198 T CA -0.490 61.682 62.100 0.120 0.000 0.993 198 T CB 0.229 69.145 68.868 0.080 0.000 0.939 198 T HN 0.822 nan 8.240 nan 0.000 0.449 199 C N 2.159 121.530 119.300 0.118 0.000 2.707 199 C HA 0.973 5.434 4.460 0.000 0.000 0.313 199 C C 0.130 175.153 174.990 0.054 0.000 1.209 199 C CA -1.038 58.055 59.018 0.125 0.000 1.635 199 C CB 1.008 28.816 27.740 0.114 0.000 2.206 199 C HN 1.021 nan 8.230 nan 0.000 0.485 200 A N 1.271 124.127 122.820 0.060 0.000 2.374 200 A HA 0.849 5.169 4.320 0.000 0.000 0.305 200 A C -1.239 176.337 177.584 -0.013 0.000 1.053 200 A CA -0.318 51.696 52.037 -0.039 0.000 0.726 200 A CB 1.011 19.998 19.000 -0.021 0.000 1.229 200 A HN 0.783 nan 8.150 nan 0.000 0.431 201 V N 2.238 122.066 119.914 -0.142 0.000 2.588 201 V HA 0.541 4.661 4.120 0.000 0.000 0.304 201 V C -1.316 174.693 176.094 -0.142 0.000 1.042 201 V CA -0.347 61.943 62.300 -0.016 0.000 0.877 201 V CB 1.326 33.158 31.823 0.015 0.000 0.996 201 V HN 0.712 nan 8.190 nan 0.000 0.425 202 F N 2.295 122.267 119.950 0.037 0.000 2.411 202 F HA 0.801 5.328 4.527 0.000 0.000 0.352 202 F C 0.758 176.576 175.800 0.031 0.000 1.123 202 F CA -0.434 57.589 58.000 0.039 0.000 1.044 202 F CB 1.805 40.821 39.000 0.028 0.000 1.135 202 F HN 0.785 nan 8.300 nan 0.000 0.461 203 G N 3.665 112.570 108.800 0.174 0.000 3.445 203 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 203 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 203 G C -0.911 174.035 174.900 0.076 0.000 1.113 203 G CA -1.105 44.057 45.100 0.104 0.000 0.974 203 G HN 0.709 nan 8.290 nan 0.000 0.492 204 L N 2.735 123.992 121.223 0.057 0.000 3.108 204 L HA 0.453 4.793 4.340 0.000 0.000 0.251 204 L C 1.568 178.464 176.870 0.042 0.000 1.315 204 L CA 0.101 54.974 54.840 0.055 0.000 1.048 204 L CB 0.090 42.187 42.059 0.064 0.000 1.432 204 L HN 0.723 nan 8.230 nan 0.000 0.543 205 G N -1.035 107.791 108.800 0.043 0.000 2.531 205 G HA2 0.067 4.027 3.960 0.000 0.000 0.253 205 G HA3 0.067 4.027 3.960 0.000 0.000 0.253 205 G C 0.981 175.917 174.900 0.061 0.000 1.439 205 G CA -0.034 45.094 45.100 0.048 0.000 1.056 205 G HN 0.214 nan 8.290 nan 0.000 0.555 206 C N -1.542 117.802 119.300 0.072 0.000 2.413 206 C HA -0.080 4.380 4.460 0.000 0.000 0.277 206 C C 3.051 178.086 174.990 0.076 0.000 1.228 206 C CA 1.394 60.461 59.018 0.082 0.000 1.731 206 C CB -1.051 26.746 27.740 0.094 0.000 2.042 206 C HN 0.329 nan 8.230 nan 0.000 0.468 207 V N 1.476 121.432 119.914 0.070 0.000 2.220 207 V HA -0.076 4.044 4.120 0.000 0.000 0.246 207 V C 2.865 178.981 176.094 0.037 0.000 1.049 207 V CA 2.483 64.812 62.300 0.048 0.000 1.003 207 V CB -1.745 30.112 31.823 0.057 0.000 0.634 207 V HN 0.692 nan 8.190 nan 0.000 0.444 208 G N -0.174 108.655 108.800 0.048 0.000 2.547 208 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 208 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 208 G C 1.572 176.503 174.900 0.051 0.000 1.140 208 G CA 1.503 46.635 45.100 0.053 0.000 0.760 208 G HN 0.482 nan 8.290 nan 0.000 0.583 209 L N 0.397 121.655 121.223 0.058 0.000 2.109 209 L HA -0.023 4.317 4.340 0.000 0.000 0.207 209 L C 3.147 180.059 176.870 0.070 0.000 1.086 209 L CA 1.101 55.982 54.840 0.068 0.000 0.760 209 L CB -0.324 41.781 42.059 0.076 0.000 0.910 209 L HN 0.168 nan 8.230 nan 0.000 0.437 210 S N 0.116 115.847 115.700 0.051 0.000 2.402 210 S HA -0.110 4.360 4.470 0.000 0.000 0.229 210 S C 2.194 176.790 174.600 -0.007 0.000 1.021 210 S CA 1.054 59.250 58.200 -0.007 0.000 0.974 210 S CB -0.196 62.916 63.200 -0.147 0.000 0.800 210 S HN 0.477 nan 8.310 nan 0.000 0.484 211 A N 1.431 124.249 122.820 -0.003 0.000 1.972 211 A HA -0.006 4.314 4.320 0.000 0.000 0.219 211 A C 2.008 179.602 177.584 0.016 0.000 1.169 211 A CA 0.990 53.021 52.037 -0.010 0.000 0.635 211 A CB -0.586 18.416 19.000 0.003 0.000 0.810 211 A HN 0.493 nan 8.150 nan 0.000 0.446 212 I N -0.566 120.030 120.570 0.043 0.000 2.286 212 I HA -0.215 3.955 4.170 0.000 0.000 0.245 212 I C 2.293 178.461 176.117 0.086 0.000 1.104 212 I CA 1.090 62.422 61.300 0.054 0.000 1.397 212 I CB -0.334 37.702 38.000 0.060 0.000 1.072 212 I HN 0.295 nan 8.210 nan 0.000 0.417 213 I N 0.932 121.576 120.570 0.124 0.000 2.127 213 I HA -0.263 3.908 4.170 0.000 0.000 0.241 213 I C 2.690 178.964 176.117 0.261 0.000 1.075 213 I CA 1.866 63.287 61.300 0.201 0.000 1.334 213 I CB -0.912 37.220 38.000 0.221 0.000 1.040 213 I HN 0.271 nan 8.210 nan 0.000 0.405 214 G N -0.262 108.686 108.800 0.245 0.000 2.442 214 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 214 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 214 G C 1.700 176.574 174.900 -0.043 0.000 1.141 214 G CA 0.967 46.073 45.100 0.009 0.000 0.763 214 G HN 0.420 nan 8.290 nan 0.000 0.554 215 C N -0.123 119.168 119.300 -0.014 0.000 2.440 215 C HA 0.080 4.540 4.460 0.000 0.000 0.278 215 C C 2.762 177.762 174.990 0.016 0.000 1.295 215 C CA 1.105 60.108 59.018 -0.024 0.000 1.738 215 C CB -0.390 27.349 27.740 -0.002 0.000 1.987 215 C HN 0.454 nan 8.230 nan 0.000 0.492 216 K N 1.221 121.657 120.400 0.061 0.000 2.026 216 K HA -0.069 4.251 4.320 0.000 0.000 0.208 216 K C 1.457 178.110 176.600 0.088 0.000 1.048 216 K CA 1.640 57.975 56.287 0.080 0.000 0.929 216 K CB -0.550 32.016 32.500 0.110 0.000 0.713 216 K HN 0.295 nan 8.250 nan 0.000 0.439 217 I N 0.888 121.533 120.570 0.126 0.000 2.286 217 I HA -0.175 3.996 4.170 0.000 0.000 0.248 217 I C 2.014 178.165 176.117 0.057 0.000 1.115 217 I CA 1.538 62.920 61.300 0.137 0.000 1.392 217 I CB -0.752 37.392 38.000 0.240 0.000 1.065 217 I HN 0.210 nan 8.210 nan 0.000 0.418 218 A N -0.197 122.621 122.820 -0.003 0.000 2.172 218 A HA 0.281 4.601 4.320 0.000 0.000 0.216 218 A C 1.930 179.505 177.584 -0.015 0.000 1.154 218 A CA 0.961 52.972 52.037 -0.044 0.000 0.701 218 A CB -0.992 17.936 19.000 -0.119 0.000 0.789 218 A HN 0.654 nan 8.150 nan 0.000 0.465 219 G N -2.142 106.666 108.800 0.013 0.000 2.130 219 G HA2 0.154 4.115 3.960 0.000 0.000 0.216 219 G HA3 0.154 4.115 3.960 0.000 0.000 0.216 219 G C 0.384 175.301 174.900 0.029 0.000 0.999 219 G CA 0.247 45.362 45.100 0.025 0.000 0.686 219 G HN 1.545 nan 8.290 nan 0.000 0.515 220 A N 0.085 122.922 122.820 0.029 0.000 2.492 220 A HA 0.670 4.990 4.320 0.000 0.000 0.236 220 A C 1.667 179.280 177.584 0.047 0.000 1.078 220 A CA 1.314 53.380 52.037 0.049 0.000 0.773 220 A CB 0.362 19.392 19.000 0.049 0.000 1.023 220 A HN 1.767 nan 8.150 nan 0.000 0.504 221 S N 0.120 115.852 115.700 0.053 0.000 2.505 221 S HA 0.272 4.742 4.470 0.000 0.000 0.216 221 S C 0.602 175.223 174.600 0.035 0.000 1.018 221 S CA 0.183 58.407 58.200 0.041 0.000 0.911 221 S CB 0.049 63.273 63.200 0.041 0.000 0.818 221 S HN 0.799 nan 8.310 nan 0.000 0.497 222 R N 0.260 120.784 120.500 0.040 0.000 2.515 222 R HA 0.590 4.930 4.340 0.000 0.000 0.278 222 R C -2.178 174.138 176.300 0.027 0.000 1.107 222 R CA -0.502 55.614 56.100 0.027 0.000 0.945 222 R CB 1.274 31.588 30.300 0.023 0.000 1.219 222 R HN 0.327 nan 8.270 nan 0.000 0.434 223 I N 6.482 127.058 120.570 0.011 0.000 2.448 223 I HA 0.340 4.510 4.170 0.000 0.000 0.281 223 I C -0.265 175.834 176.117 -0.030 0.000 1.027 223 I CA -0.618 60.684 61.300 0.004 0.000 1.111 223 I CB 1.741 39.750 38.000 0.014 0.000 1.236 223 I HN 0.460 nan 8.210 nan 0.000 0.452 224 I N 5.410 125.947 120.570 -0.054 0.000 2.371 224 I HA 0.454 4.624 4.170 0.000 0.000 0.290 224 I C 0.596 176.623 176.117 -0.150 0.000 1.028 224 I CA -0.173 61.062 61.300 -0.109 0.000 1.345 224 I CB 1.313 39.238 38.000 -0.125 0.000 1.407 224 I HN 0.593 nan 8.210 nan 0.000 0.501 225 A N 7.847 130.577 122.820 -0.149 0.000 2.271 225 A HA 0.788 5.109 4.320 0.000 0.000 0.317 225 A C -0.709 176.794 177.584 -0.135 0.000 1.245 225 A CA -0.392 51.576 52.037 -0.114 0.000 0.857 225 A CB 0.338 19.332 19.000 -0.010 0.000 1.175 225 A HN 0.557 nan 8.150 nan 0.000 0.512 226 I N 2.171 122.636 120.570 -0.175 0.000 2.474 226 I HA 0.611 4.781 4.170 0.000 0.000 0.294 226 I C -0.268 175.914 176.117 0.108 0.000 1.005 226 I CA 0.006 61.240 61.300 -0.110 0.000 1.113 226 I CB 2.007 39.724 38.000 -0.472 0.000 1.289 226 I HN 0.629 nan 8.210 nan 0.000 0.436 227 D N 3.470 124.020 120.400 0.250 0.000 2.722 227 D HA 0.279 4.919 4.640 0.000 0.000 0.231 227 D C -0.019 176.349 176.300 0.114 0.000 1.218 227 D CA -0.403 53.691 54.000 0.157 0.000 0.753 227 D CB 1.744 42.581 40.800 0.062 0.000 1.471 227 D HN 0.501 nan 8.370 nan 0.000 0.455 228 I N -0.468 120.128 120.570 0.044 0.000 3.684 228 I HA 0.309 4.479 4.170 0.000 0.000 0.304 228 I C 0.370 176.451 176.117 -0.060 0.000 1.278 228 I CA 0.010 61.324 61.300 0.024 0.000 1.272 228 I CB 0.000 38.020 38.000 0.033 0.000 1.029 228 I HN -0.039 nan 8.210 nan 0.000 0.458 229 N N 2.036 120.636 118.700 -0.166 0.000 2.800 229 N HA 0.266 5.006 4.740 0.000 0.000 0.240 229 N C 1.201 176.392 175.510 -0.533 0.000 1.096 229 N CA -0.025 52.883 53.050 -0.237 0.000 0.877 229 N CB 1.345 39.736 38.487 -0.162 0.000 1.138 229 N HN 0.279 nan 8.380 nan 0.000 0.509 230 G N 1.479 109.956 108.800 -0.538 0.000 2.532 230 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 230 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 230 G C 1.087 175.628 174.900 -0.598 0.000 1.102 230 G CA 0.571 45.180 45.100 -0.819 0.000 0.742 230 G HN 0.622 nan 8.290 nan 0.000 0.577 231 E N -0.084 119.918 120.200 -0.328 0.000 2.265 231 E HA -0.101 4.249 4.350 0.000 0.000 0.196 231 E C 1.966 178.468 176.600 -0.164 0.000 0.996 231 E CA 0.594 56.891 56.400 -0.172 0.000 0.832 231 E CB 0.098 29.737 29.700 -0.102 0.000 0.756 231 E HN 0.228 nan 8.360 nan 0.000 0.491 232 K N -0.187 120.041 120.400 -0.285 0.000 2.459 232 K HA -0.021 4.299 4.320 0.000 0.000 0.193 232 K C 1.399 177.992 176.600 -0.011 0.000 1.030 232 K CA 0.325 56.522 56.287 -0.149 0.000 1.026 232 K CB 0.016 32.428 32.500 -0.147 0.000 0.809 232 K HN 0.124 nan 8.250 nan 0.000 0.504 233 F N 1.332 121.287 119.950 0.009 0.000 2.186 233 F HA 0.007 4.534 4.527 0.000 0.000 0.299 233 F C -0.622 175.182 175.800 0.007 0.000 1.090 233 F CA -0.118 57.885 58.000 0.004 0.000 1.307 233 F CB -1.889 37.111 39.000 -0.000 0.000 1.019 233 F HN 0.047 nan 8.300 nan 0.000 0.489 234 P HA -0.190 nan 4.420 nan 0.000 0.215 234 P C 1.675 179.026 177.300 0.086 0.000 1.157 234 P CA 1.867 65.032 63.100 0.109 0.000 0.868 234 P CB -0.017 31.726 31.700 0.072 0.000 0.788 235 K N -0.487 119.959 120.400 0.076 0.000 2.103 235 K HA -0.052 4.268 4.320 0.000 0.000 0.204 235 K C 2.031 178.678 176.600 0.079 0.000 1.052 235 K CA 1.184 57.510 56.287 0.065 0.000 0.945 235 K CB -0.638 31.893 32.500 0.052 0.000 0.722 235 K HN -0.083 nan 8.250 nan 0.000 0.443 236 A N 1.552 124.434 122.820 0.103 0.000 1.892 236 A HA -0.233 4.087 4.320 0.000 0.000 0.218 236 A C 1.895 179.528 177.584 0.081 0.000 1.188 236 A CA 1.913 54.013 52.037 0.105 0.000 0.631 236 A CB -0.413 18.682 19.000 0.158 0.000 0.822 236 A HN 0.305 nan 8.150 nan 0.000 0.447 237 K N -0.538 119.910 120.400 0.080 0.000 2.097 237 K HA 0.028 4.348 4.320 0.000 0.000 0.205 237 K C 2.240 178.870 176.600 0.051 0.000 1.050 237 K CA 0.944 57.262 56.287 0.051 0.000 0.938 237 K CB -0.298 32.227 32.500 0.042 0.000 0.718 237 K HN 0.440 nan 8.250 nan 0.000 0.442 238 A N 1.063 123.917 122.820 0.057 0.000 2.019 238 A HA -0.110 4.210 4.320 0.000 0.000 0.219 238 A C 1.906 179.528 177.584 0.062 0.000 1.164 238 A CA 1.250 53.320 52.037 0.054 0.000 0.644 238 A CB -0.416 18.615 19.000 0.052 0.000 0.805 238 A HN 0.183 nan 8.150 nan 0.000 0.449 239 L N -2.279 118.986 121.223 0.070 0.000 2.567 239 L HA 0.266 4.606 4.340 0.000 0.000 0.225 239 L C 1.635 178.554 176.870 0.082 0.000 1.119 239 L CA 0.655 55.545 54.840 0.084 0.000 0.871 239 L CB 0.284 42.398 42.059 0.092 0.000 1.036 239 L HN 0.551 nan 8.230 nan 0.000 0.459 240 G N -0.945 107.894 108.800 0.064 0.000 2.902 240 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 240 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 240 G C 0.297 175.220 174.900 0.038 0.000 0.976 240 G CA -0.209 44.925 45.100 0.056 0.000 0.794 240 G HN 0.251 nan 8.290 nan 0.000 0.557 241 A N 1.297 124.136 122.820 0.032 0.000 2.492 241 A HA 0.571 4.892 4.320 0.000 0.000 0.254 241 A C 1.554 179.134 177.584 -0.007 0.000 1.091 241 A CA 1.532 53.574 52.037 0.008 0.000 0.768 241 A CB 0.262 19.265 19.000 0.006 0.000 1.028 241 A HN 1.258 nan 8.150 nan 0.000 0.498 242 T N -0.757 113.786 114.554 -0.017 0.000 3.044 242 T HA 0.260 4.610 4.350 0.000 0.000 0.250 242 T C -0.086 174.584 174.700 -0.049 0.000 1.081 242 T CA 0.839 62.926 62.100 -0.022 0.000 1.040 242 T CB -0.294 68.568 68.868 -0.010 0.000 0.962 242 T HN 0.619 nan 8.240 nan 0.000 0.506 243 D N -0.629 119.725 120.400 -0.077 0.000 2.753 243 D HA 0.598 5.239 4.640 0.000 0.000 0.224 243 D C -1.571 174.610 176.300 -0.199 0.000 1.213 243 D CA -0.463 53.464 54.000 -0.121 0.000 0.833 243 D CB 1.829 42.567 40.800 -0.102 0.000 1.607 243 D HN 0.162 nan 8.370 nan 0.000 0.463 244 C N 1.787 120.901 119.300 -0.311 0.000 2.482 244 C HA 0.687 5.147 4.460 0.000 0.000 0.317 244 C C -0.980 173.626 174.990 -0.639 0.000 1.197 244 C CA -0.597 58.063 59.018 -0.596 0.000 1.432 244 C CB 0.209 27.387 27.740 -0.938 0.000 2.062 244 C HN 0.459 nan 8.230 nan 0.000 0.471 245 L N 3.542 124.439 121.223 -0.543 0.000 2.401 245 L HA 0.599 4.939 4.340 0.000 0.000 0.266 245 L C -0.539 176.352 176.870 0.035 0.000 0.991 245 L CA -0.382 54.307 54.840 -0.251 0.000 0.818 245 L CB 1.738 43.714 42.059 -0.138 0.000 1.321 245 L HN 0.586 nan 8.230 nan 0.000 0.413 246 N N 2.468 121.255 118.700 0.145 0.000 2.531 246 N HA 0.334 5.074 4.740 0.000 0.000 0.268 246 N C -2.321 173.271 175.510 0.138 0.000 1.023 246 N CA -1.847 51.367 53.050 0.272 0.000 0.896 246 N CB 2.537 41.229 38.487 0.343 0.000 1.233 246 N HN 0.186 nan 8.380 nan 0.000 0.512 247 P HA -0.044 nan 4.420 nan 0.000 0.221 247 P C 1.036 178.380 177.300 0.074 0.000 1.145 247 P CA 0.844 64.000 63.100 0.093 0.000 0.795 247 P CB 0.441 32.207 31.700 0.110 0.000 0.775 248 R N -0.187 120.359 120.500 0.075 0.000 2.235 248 R HA -0.002 4.338 4.340 0.000 0.000 0.213 248 R C 1.002 177.333 176.300 0.052 0.000 1.059 248 R CA 0.903 57.037 56.100 0.056 0.000 0.997 248 R CB -0.591 29.738 30.300 0.049 0.000 0.884 248 R HN 0.439 nan 8.270 nan 0.000 0.462 249 E N 0.176 120.413 120.200 0.062 0.000 2.585 249 E HA 0.177 4.527 4.350 0.000 0.000 0.206 249 E C -0.730 175.894 176.600 0.040 0.000 1.007 249 E CA -0.173 56.258 56.400 0.052 0.000 1.028 249 E CB 0.501 30.239 29.700 0.064 0.000 1.087 249 E HN -0.107 nan 8.360 nan 0.000 0.455 250 L N 0.558 121.804 121.223 0.039 0.000 2.354 250 L HA 0.258 4.598 4.340 0.000 0.000 0.269 250 L C 0.601 177.486 176.870 0.025 0.000 1.005 250 L CA -0.347 54.511 54.840 0.029 0.000 0.819 250 L CB 1.802 43.880 42.059 0.031 0.000 1.311 250 L HN -0.161 nan 8.230 nan 0.000 0.423 251 D N 0.478 120.889 120.400 0.019 0.000 2.289 251 D HA 0.056 4.697 4.640 0.000 0.000 0.207 251 D C 0.207 176.517 176.300 0.016 0.000 0.966 251 D CA 0.999 55.008 54.000 0.016 0.000 0.868 251 D CB 0.443 41.250 40.800 0.012 0.000 0.943 251 D HN 0.361 nan 8.370 nan 0.000 0.514 252 K N 0.347 120.757 120.400 0.017 0.000 2.221 252 K HA 0.435 4.756 4.320 0.000 0.000 0.243 252 K C -2.617 173.998 176.600 0.025 0.000 0.968 252 K CA -2.007 54.290 56.287 0.017 0.000 0.846 252 K CB 1.833 34.341 32.500 0.012 0.000 1.141 252 K HN -0.251 nan 8.250 nan 0.000 0.434 253 P HA -0.103 nan 4.420 nan 0.000 0.266 253 P C 0.784 178.113 177.300 0.049 0.000 1.195 253 P CA 0.020 63.142 63.100 0.037 0.000 0.768 253 P CB 0.644 32.361 31.700 0.028 0.000 0.838 254 V N 3.477 123.436 119.914 0.075 0.000 2.380 254 V HA -0.294 3.826 4.120 0.000 0.000 0.251 254 V C 2.109 178.259 176.094 0.094 0.000 1.063 254 V CA 2.268 64.621 62.300 0.088 0.000 1.055 254 V CB -0.928 30.979 31.823 0.140 0.000 0.657 254 V HN 0.665 nan 8.190 nan 0.000 0.455 255 Q N -1.036 118.830 119.800 0.111 0.000 2.226 255 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 255 Q C 1.533 177.560 176.000 0.045 0.000 0.975 255 Q CA 2.043 57.904 55.803 0.097 0.000 0.866 255 Q CB -0.677 28.104 28.738 0.072 0.000 0.915 255 Q HN 0.656 nan 8.270 nan 0.000 0.440 256 D N 0.755 121.173 120.400 0.031 0.000 2.249 256 D HA 0.001 4.641 4.640 0.000 0.000 0.205 256 D C 2.124 178.430 176.300 0.009 0.000 0.962 256 D CA 0.556 54.564 54.000 0.013 0.000 0.860 256 D CB 0.282 41.087 40.800 0.009 0.000 0.955 256 D HN 0.105 nan 8.370 nan 0.000 0.505 257 V N 1.574 121.496 119.914 0.014 0.000 2.307 257 V HA -0.184 3.936 4.120 0.000 0.000 0.245 257 V C 2.562 178.654 176.094 -0.005 0.000 1.045 257 V CA 1.044 63.346 62.300 0.002 0.000 1.024 257 V CB -0.259 31.565 31.823 0.002 0.000 0.651 257 V HN 0.138 nan 8.190 nan 0.000 0.449 258 I N -0.039 120.533 120.570 0.003 0.000 2.226 258 I HA -0.245 3.925 4.170 0.000 0.000 0.245 258 I C 2.538 178.652 176.117 -0.004 0.000 1.100 258 I CA 1.848 63.146 61.300 -0.004 0.000 1.374 258 I CB -0.696 37.315 38.000 0.018 0.000 1.057 258 I HN 0.342 nan 8.210 nan 0.000 0.413 259 T N 0.271 114.824 114.554 -0.001 0.000 2.652 259 T HA -0.208 4.142 4.350 0.000 0.000 0.267 259 T C 1.745 176.435 174.700 -0.016 0.000 1.039 259 T CA 1.593 63.684 62.100 -0.015 0.000 1.153 259 T CB -0.313 68.544 68.868 -0.018 0.000 0.863 259 T HN 0.418 nan 8.240 nan 0.000 0.428 260 E N 0.546 120.738 120.200 -0.012 0.000 2.031 260 E HA -0.096 4.255 4.350 0.000 0.000 0.193 260 E C 2.192 178.785 176.600 -0.011 0.000 0.994 260 E CA 0.798 57.191 56.400 -0.011 0.000 0.800 260 E CB -0.332 29.363 29.700 -0.009 0.000 0.752 260 E HN 0.137 nan 8.360 nan 0.000 0.447 261 L N 0.898 122.113 121.223 -0.013 0.000 2.137 261 L HA -0.181 4.159 4.340 0.000 0.000 0.213 261 L C 2.283 179.146 176.870 -0.011 0.000 1.085 261 L CA 2.154 56.985 54.840 -0.016 0.000 0.760 261 L CB -0.543 41.502 42.059 -0.024 0.000 0.893 261 L HN 0.274 nan 8.230 nan 0.000 0.434 262 T N -4.352 110.196 114.554 -0.010 0.000 3.092 262 T HA 0.507 4.857 4.350 0.000 0.000 0.258 262 T C 0.840 175.538 174.700 -0.003 0.000 1.031 262 T CA 0.127 62.225 62.100 -0.003 0.000 0.925 262 T CB -0.082 68.784 68.868 -0.003 0.000 1.036 262 T HN 0.432 nan 8.240 nan 0.000 0.544 263 A N 0.018 122.834 122.820 -0.007 0.000 2.519 263 A HA 0.209 4.530 4.320 0.000 0.000 0.297 263 A C 1.483 179.057 177.584 -0.018 0.000 1.472 263 A CA 0.963 52.995 52.037 -0.008 0.000 0.739 263 A CB -1.858 17.144 19.000 0.003 0.000 1.096 263 A HN 1.957 nan 8.150 nan 0.000 0.414 264 G N -2.315 106.464 108.800 -0.036 0.000 3.465 264 G HA2 0.583 4.543 3.960 0.000 0.000 0.196 264 G HA3 0.583 4.543 3.960 0.000 0.000 0.196 264 G C 0.740 175.585 174.900 -0.091 0.000 1.170 264 G CA 1.161 46.220 45.100 -0.069 0.000 0.887 264 G HN 3.066 nan 8.290 nan 0.000 0.444 265 G N -1.500 107.258 108.800 -0.069 0.000 2.369 265 G HA2 0.526 4.486 3.960 0.000 0.000 0.307 265 G HA3 0.526 4.486 3.960 0.000 0.000 0.307 265 G C -0.326 174.542 174.900 -0.053 0.000 1.327 265 G CA 0.360 45.420 45.100 -0.067 0.000 0.963 265 G HN 1.812 nan 8.290 nan 0.000 0.590 266 V N -1.561 118.333 119.914 -0.033 0.000 2.785 266 V HA 0.625 4.745 4.120 0.000 0.000 0.300 266 V C 0.885 176.950 176.094 -0.048 0.000 1.062 266 V CA 0.384 62.683 62.300 -0.002 0.000 1.029 266 V CB 1.708 33.557 31.823 0.043 0.000 1.024 266 V HN 0.675 nan 8.190 nan 0.000 0.477 267 D N 0.721 121.110 120.400 -0.017 0.000 2.123 267 D HA 0.037 4.678 4.640 0.000 0.000 0.200 267 D C -0.222 175.845 176.300 -0.389 0.000 0.976 267 D CA 2.042 55.944 54.000 -0.163 0.000 0.831 267 D CB 0.050 40.768 40.800 -0.138 0.000 0.974 267 D HN 0.715 nan 8.370 nan 0.000 0.469 268 Y N -0.367 119.979 120.300 0.078 0.000 2.442 268 Y HA 0.311 4.861 4.550 0.000 0.000 0.344 268 Y C -0.051 175.886 175.900 0.061 0.000 0.976 268 Y CA -1.116 57.019 58.100 0.059 0.000 1.040 268 Y CB 2.122 40.610 38.460 0.046 0.000 1.228 268 Y HN -0.280 nan 8.280 nan 0.000 0.451 269 S N 2.943 118.775 115.700 0.221 0.000 2.526 269 S HA 0.905 5.375 4.470 0.000 0.000 0.293 269 S C -1.490 173.223 174.600 0.188 0.000 1.092 269 S CA -0.776 57.554 58.200 0.216 0.000 0.980 269 S CB 1.384 64.719 63.200 0.224 0.000 1.048 269 S HN 0.544 nan 8.310 nan 0.000 0.483 270 L N 2.430 123.781 121.223 0.213 0.000 2.376 270 L HA 0.512 4.852 4.340 0.000 0.000 0.275 270 L C -0.897 176.110 176.870 0.229 0.000 0.987 270 L CA -0.441 54.491 54.840 0.154 0.000 0.828 270 L CB 1.894 44.008 42.059 0.092 0.000 1.249 270 L HN 0.721 nan 8.230 nan 0.000 0.409 271 D N 1.931 122.408 120.400 0.128 0.000 2.428 271 D HA 0.243 4.883 4.640 0.000 0.000 0.221 271 D C -0.079 176.270 176.300 0.081 0.000 1.123 271 D CA -0.310 53.750 54.000 0.101 0.000 0.869 271 D CB 1.256 42.016 40.800 -0.067 0.000 1.032 271 D HN 0.548 nan 8.370 nan 0.000 0.506 272 C N 3.394 122.765 119.300 0.118 0.000 2.778 272 C HA 0.538 4.998 4.460 0.000 0.000 0.294 272 C C 1.640 176.654 174.990 0.041 0.000 1.331 272 C CA 0.104 59.163 59.018 0.069 0.000 1.741 272 C CB -1.123 26.660 27.740 0.071 0.000 2.106 272 C HN 0.697 nan 8.230 nan 0.000 0.603 273 A N 0.449 123.298 122.820 0.048 0.000 1.983 273 A HA 0.552 4.872 4.320 0.000 0.000 0.207 273 A C 1.834 179.398 177.584 -0.034 0.000 1.412 273 A CA 1.137 53.178 52.037 0.007 0.000 0.750 273 A CB -0.810 18.226 19.000 0.061 0.000 1.047 273 A HN 1.166 nan 8.150 nan 0.000 0.504 274 G N -0.150 108.637 108.800 -0.022 0.000 2.130 274 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 274 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 274 G C 0.431 175.316 174.900 -0.025 0.000 0.999 274 G CA 1.004 46.087 45.100 -0.029 0.000 0.686 274 G HN 1.528 nan 8.290 nan 0.000 0.515 275 T N -2.960 111.577 114.554 -0.029 0.000 2.847 275 T HA 0.761 5.111 4.350 0.000 0.000 0.279 275 T C 1.801 176.480 174.700 -0.035 0.000 0.984 275 T CA 0.443 62.532 62.100 -0.017 0.000 0.988 275 T CB 1.697 70.563 68.868 -0.004 0.000 1.040 275 T HN 1.395 nan 8.240 nan 0.000 0.528 276 A N 0.033 122.840 122.820 -0.021 0.000 1.940 276 A HA -0.123 4.197 4.320 0.000 0.000 0.219 276 A C 2.414 179.970 177.584 -0.046 0.000 1.176 276 A CA 1.975 53.995 52.037 -0.029 0.000 0.631 276 A CB -1.158 17.834 19.000 -0.014 0.000 0.814 276 A HN 0.981 nan 8.150 nan 0.000 0.446 277 Q N -0.266 119.512 119.800 -0.036 0.000 1.990 277 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 277 Q C 2.277 178.217 176.000 -0.100 0.000 0.980 277 Q CA 2.751 58.530 55.803 -0.040 0.000 0.832 277 Q CB -0.438 28.297 28.738 -0.004 0.000 0.897 277 Q HN 0.753 nan 8.270 nan 0.000 0.427 278 T N -0.365 114.116 114.554 -0.122 0.000 2.720 278 T HA -0.174 4.176 4.350 0.000 0.000 0.268 278 T C 2.013 176.452 174.700 -0.434 0.000 1.037 278 T CA 1.525 63.441 62.100 -0.307 0.000 1.144 278 T CB -0.613 68.148 68.868 -0.180 0.000 0.864 278 T HN 0.294 nan 8.240 nan 0.000 0.444 279 L N 0.687 121.766 121.223 -0.240 0.000 1.989 279 L HA -0.062 4.278 4.340 0.000 0.000 0.211 279 L C 2.971 179.722 176.870 -0.198 0.000 1.071 279 L CA 1.820 56.540 54.840 -0.201 0.000 0.749 279 L CB -0.631 41.361 42.059 -0.111 0.000 0.890 279 L HN 0.255 nan 8.230 nan 0.000 0.431 280 K N 0.709 121.020 120.400 -0.149 0.000 2.032 280 K HA -0.168 4.152 4.320 0.000 0.000 0.209 280 K C 1.993 178.509 176.600 -0.140 0.000 1.048 280 K CA 1.814 58.032 56.287 -0.114 0.000 0.927 280 K CB -0.461 31.994 32.500 -0.075 0.000 0.712 280 K HN 0.252 nan 8.250 nan 0.000 0.441 281 A N 0.353 123.056 122.820 -0.196 0.000 1.930 281 A HA 0.026 4.346 4.320 0.000 0.000 0.217 281 A C 2.352 179.762 177.584 -0.289 0.000 1.175 281 A CA 1.829 53.753 52.037 -0.188 0.000 0.627 281 A CB -0.967 17.941 19.000 -0.153 0.000 0.815 281 A HN 0.441 nan 8.150 nan 0.000 0.443 282 A N -0.658 121.813 122.820 -0.582 0.000 1.972 282 A HA 0.046 4.366 4.320 0.000 0.000 0.219 282 A C 2.171 179.676 177.584 -0.132 0.000 1.169 282 A CA 1.803 53.555 52.037 -0.476 0.000 0.635 282 A CB -0.607 18.096 19.000 -0.494 0.000 0.810 282 A HN 0.356 nan 8.150 nan 0.000 0.446 283 V N 0.109 119.946 119.914 -0.128 0.000 2.379 283 V HA -0.141 3.979 4.120 0.000 0.000 0.243 283 V C 2.111 178.171 176.094 -0.056 0.000 1.035 283 V CA 1.809 64.065 62.300 -0.073 0.000 1.035 283 V CB -0.712 31.068 31.823 -0.073 0.000 0.673 283 V HN 0.454 nan 8.190 nan 0.000 0.457 284 D N 0.674 121.041 120.400 -0.055 0.000 2.106 284 D HA -0.218 4.422 4.640 0.000 0.000 0.191 284 D C 2.174 178.461 176.300 -0.021 0.000 0.997 284 D CA 2.095 56.073 54.000 -0.038 0.000 0.834 284 D CB -0.685 40.099 40.800 -0.027 0.000 0.956 284 D HN 0.650 nan 8.370 nan 0.000 0.448 285 C N 1.362 120.676 119.300 0.024 0.000 2.421 285 C HA 0.000 4.460 4.460 0.000 0.000 0.296 285 C C 1.421 176.416 174.990 0.008 0.000 1.470 285 C CA 0.391 59.441 59.018 0.052 0.000 1.779 285 C CB -2.059 25.783 27.740 0.170 0.000 1.715 285 C HN 0.287 nan 8.230 nan 0.000 0.564 286 T N -0.108 114.428 114.554 -0.031 0.000 2.882 286 T HA 0.500 4.850 4.350 0.000 0.000 0.287 286 T C 0.101 174.693 174.700 -0.181 0.000 1.014 286 T CA 0.066 62.111 62.100 -0.092 0.000 1.049 286 T CB 1.358 70.167 68.868 -0.100 0.000 1.001 286 T HN 1.141 nan 8.240 nan 0.000 0.525 287 V N 1.224 120.959 119.914 -0.297 0.000 2.775 287 V HA 0.462 4.582 4.120 0.000 0.000 0.299 287 V C 0.320 176.089 176.094 -0.541 0.000 1.062 287 V CA -0.924 61.104 62.300 -0.453 0.000 1.063 287 V CB -0.249 31.156 31.823 -0.696 0.000 0.994 287 V HN 0.874 nan 8.190 nan 0.000 0.483 288 L N 4.315 125.266 121.223 -0.454 0.000 2.466 288 L HA 0.613 4.953 4.340 0.000 0.000 0.257 288 L C 1.682 178.252 176.870 -0.499 0.000 1.189 288 L CA 0.858 55.483 54.840 -0.358 0.000 0.813 288 L CB 0.685 42.613 42.059 -0.218 0.000 1.118 288 L HN 1.173 nan 8.230 nan 0.000 0.471 289 G N 1.280 109.923 108.800 -0.261 0.000 3.079 289 G HA2 -0.318 3.642 3.960 0.000 0.000 0.214 289 G HA3 -0.318 3.642 3.960 0.000 0.000 0.214 289 G C 0.087 175.032 174.900 0.075 0.000 1.335 289 G CA 0.562 45.613 45.100 -0.081 0.000 0.822 289 G HN 0.946 nan 8.290 nan 0.000 0.545 290 W N 1.235 122.494 121.300 -0.069 0.000 1.762 290 W HA 0.678 5.338 4.660 0.000 0.000 0.260 290 W C 0.755 177.194 176.519 -0.133 0.000 0.846 290 W CA -0.345 56.946 57.345 -0.090 0.000 1.326 290 W CB -0.206 29.196 29.460 -0.096 0.000 1.010 290 W HN 0.782 nan 8.180 nan 0.000 0.482 291 G N 1.771 110.332 108.800 -0.397 0.000 2.414 291 G HA2 0.319 4.279 3.960 0.000 0.000 0.236 291 G HA3 0.319 4.279 3.960 0.000 0.000 0.236 291 G C -0.425 174.400 174.900 -0.125 0.000 1.293 291 G CA 0.405 45.321 45.100 -0.306 0.000 0.869 291 G HN 0.209 nan 8.290 nan 0.000 0.556 292 S N 0.164 115.809 115.700 -0.090 0.000 2.594 292 S HA 0.453 4.923 4.470 0.000 0.000 0.296 292 S C -0.658 173.983 174.600 0.068 0.000 1.124 292 S CA -0.763 57.450 58.200 0.023 0.000 1.011 292 S CB 1.032 64.310 63.200 0.129 0.000 1.016 292 S HN 0.933 nan 8.310 nan 0.000 0.485 293 C N 4.280 123.608 119.300 0.047 0.000 2.379 293 C HA 0.846 5.307 4.460 0.000 0.000 0.323 293 C C -0.167 174.849 174.990 0.043 0.000 1.262 293 C CA 0.008 59.053 59.018 0.044 0.000 1.581 293 C CB 0.438 28.178 27.740 -0.001 0.000 2.221 293 C HN 0.893 nan 8.230 nan 0.000 0.497 294 T N 5.150 119.734 114.554 0.050 0.000 2.815 294 T HA 0.378 4.728 4.350 0.000 0.000 0.289 294 T C -0.491 174.221 174.700 0.020 0.000 1.000 294 T CA -0.232 61.887 62.100 0.030 0.000 0.958 294 T CB 1.256 70.139 68.868 0.025 0.000 0.944 294 T HN 0.574 nan 8.240 nan 0.000 0.442 295 V N 5.069 124.989 119.914 0.009 0.000 2.455 295 V HA 0.163 4.283 4.120 0.000 0.000 0.273 295 V C 0.847 176.954 176.094 0.023 0.000 1.045 295 V CA 0.148 62.453 62.300 0.007 0.000 0.976 295 V CB 1.069 32.892 31.823 -0.000 0.000 0.993 295 V HN 0.834 nan 8.190 nan 0.000 0.475 296 V N 4.136 124.066 119.914 0.027 0.000 2.854 296 V HA 0.365 4.485 4.120 0.000 0.000 0.236 296 V C 1.247 177.366 176.094 0.042 0.000 1.157 296 V CA 0.946 63.267 62.300 0.036 0.000 1.187 296 V CB -0.043 31.799 31.823 0.032 0.000 0.949 296 V HN 0.840 nan 8.190 nan 0.000 0.488 297 G N -0.486 108.331 108.800 0.029 0.000 2.462 297 G HA2 0.655 4.616 3.960 0.000 0.000 0.319 297 G HA3 0.655 4.616 3.960 0.000 0.000 0.319 297 G C -0.783 174.124 174.900 0.012 0.000 1.171 297 G CA 0.161 45.271 45.100 0.017 0.000 0.920 297 G HN 0.833 nan 8.290 nan 0.000 0.499 298 A N 0.717 123.549 122.820 0.020 0.000 2.522 298 A HA 0.525 4.846 4.320 0.000 0.000 0.290 298 A C 0.148 177.766 177.584 0.056 0.000 1.047 298 A CA -0.552 51.501 52.037 0.026 0.000 0.935 298 A CB 0.784 19.802 19.000 0.028 0.000 1.451 298 A HN 0.595 nan 8.150 nan 0.000 0.398 299 K N 0.995 121.423 120.400 0.047 0.000 2.361 299 K HA 0.266 4.586 4.320 0.000 0.000 0.194 299 K C 0.524 177.165 176.600 0.067 0.000 1.032 299 K CA 0.667 57.007 56.287 0.088 0.000 1.048 299 K CB 1.096 33.641 32.500 0.075 0.000 0.842 299 K HN 0.550 nan 8.250 nan 0.000 0.526 300 V N 0.474 120.413 119.914 0.040 0.000 2.919 300 V HA 0.169 4.289 4.120 0.000 0.000 0.316 300 V C -0.285 175.824 176.094 0.025 0.000 1.077 300 V CA -0.602 61.717 62.300 0.031 0.000 0.977 300 V CB 2.022 33.855 31.823 0.016 0.000 1.039 300 V HN 0.035 nan 8.190 nan 0.000 0.441 301 D N 2.144 122.558 120.400 0.023 0.000 2.347 301 D HA 0.165 4.805 4.640 0.000 0.000 0.213 301 D C 0.142 176.440 176.300 -0.003 0.000 0.985 301 D CA 0.799 54.805 54.000 0.011 0.000 0.879 301 D CB 0.605 41.416 40.800 0.019 0.000 0.919 301 D HN 0.740 nan 8.370 nan 0.000 0.526 302 E N -0.083 120.116 120.200 -0.003 0.000 2.413 302 E HA 0.436 4.786 4.350 0.000 0.000 0.277 302 E C -0.543 176.047 176.600 -0.016 0.000 0.958 302 E CA -0.649 55.744 56.400 -0.011 0.000 0.779 302 E CB 2.581 32.276 29.700 -0.008 0.000 1.278 302 E HN -0.079 nan 8.360 nan 0.000 0.456 303 M N -0.696 118.891 119.600 -0.022 0.000 2.327 303 M HA 0.552 5.032 4.480 0.000 0.000 0.298 303 M C -1.117 175.166 176.300 -0.028 0.000 1.065 303 M CA -0.727 54.555 55.300 -0.030 0.000 0.916 303 M CB 1.989 34.566 32.600 -0.038 0.000 1.630 303 M HN 0.146 nan 8.290 nan 0.000 0.442 304 T N 4.783 119.320 114.554 -0.029 0.000 2.738 304 T HA 0.579 4.929 4.350 0.000 0.000 0.298 304 T C -0.233 174.449 174.700 -0.031 0.000 0.962 304 T CA -0.255 61.829 62.100 -0.026 0.000 0.972 304 T CB 0.142 68.997 68.868 -0.022 0.000 0.928 304 T HN 0.554 nan 8.240 nan 0.000 0.474 305 I N 5.507 126.059 120.570 -0.030 0.000 2.354 305 I HA 0.318 4.488 4.170 0.000 0.000 0.292 305 I C -1.999 174.101 176.117 -0.029 0.000 0.989 305 I CA -2.515 58.765 61.300 -0.033 0.000 1.188 305 I CB 1.729 39.710 38.000 -0.033 0.000 1.342 305 I HN 0.350 nan 8.210 nan 0.000 0.457 306 P HA 0.074 nan 4.420 nan 0.000 0.268 306 P C 0.953 178.237 177.300 -0.026 0.000 1.204 306 P CA -0.235 62.849 63.100 -0.027 0.000 0.768 306 P CB 0.682 32.365 31.700 -0.029 0.000 0.842 307 T N -0.889 113.652 114.554 -0.022 0.000 2.684 307 T HA -0.194 4.156 4.350 0.000 0.000 0.267 307 T C 1.604 176.291 174.700 -0.023 0.000 1.036 307 T CA 1.857 63.944 62.100 -0.021 0.000 1.148 307 T CB -1.405 67.453 68.868 -0.017 0.000 0.863 307 T HN 0.196 nan 8.240 nan 0.000 0.436 308 V N 1.191 121.092 119.914 -0.023 0.000 2.380 308 V HA -0.199 3.922 4.120 0.000 0.000 0.251 308 V C 2.271 178.346 176.094 -0.032 0.000 1.063 308 V CA 2.219 64.503 62.300 -0.025 0.000 1.055 308 V CB -1.240 30.568 31.823 -0.025 0.000 0.657 308 V HN 0.242 nan 8.190 nan 0.000 0.455 309 D N 0.778 121.156 120.400 -0.036 0.000 2.106 309 D HA -0.142 4.498 4.640 0.000 0.000 0.191 309 D C 2.268 178.540 176.300 -0.046 0.000 0.997 309 D CA 1.854 55.827 54.000 -0.046 0.000 0.834 309 D CB -0.604 40.168 40.800 -0.048 0.000 0.956 309 D HN 0.392 nan 8.370 nan 0.000 0.448 310 V N 0.866 120.758 119.914 -0.037 0.000 2.343 310 V HA -0.216 3.904 4.120 0.000 0.000 0.247 310 V C 2.489 178.568 176.094 -0.026 0.000 1.051 310 V CA 1.135 63.417 62.300 -0.031 0.000 1.036 310 V CB -0.331 31.477 31.823 -0.025 0.000 0.654 310 V HN 0.228 nan 8.190 nan 0.000 0.451 311 I N -0.553 120.003 120.570 -0.024 0.000 2.226 311 I HA -0.240 3.930 4.170 0.000 0.000 0.245 311 I C 1.848 177.953 176.117 -0.020 0.000 1.100 311 I CA 1.552 62.841 61.300 -0.019 0.000 1.374 311 I CB -0.137 37.852 38.000 -0.017 0.000 1.057 311 I HN 0.252 nan 8.210 nan 0.000 0.413 312 L N 0.460 121.665 121.223 -0.031 0.000 2.693 312 L HA 0.082 4.422 4.340 0.000 0.000 0.242 312 L C 1.406 178.246 176.870 -0.050 0.000 1.157 312 L CA 0.639 55.456 54.840 -0.038 0.000 0.929 312 L CB -0.424 41.607 42.059 -0.048 0.000 1.103 312 L HN 0.550 nan 8.230 nan 0.000 0.430 313 G N -0.343 108.434 108.800 -0.038 0.000 2.238 313 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 313 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 313 G C 0.437 175.303 174.900 -0.057 0.000 0.996 313 G CA -0.569 44.508 45.100 -0.037 0.000 0.632 313 G HN 0.320 nan 8.290 nan 0.000 0.503 314 R N 1.284 121.738 120.500 -0.077 0.000 2.490 314 R HA 0.552 4.892 4.340 0.000 0.000 0.280 314 R C 0.444 176.719 176.300 -0.042 0.000 1.077 314 R CA 0.748 56.801 56.100 -0.079 0.000 1.065 314 R CB 1.043 31.291 30.300 -0.086 0.000 1.003 314 R HN 0.515 nan 8.270 nan 0.000 0.470 315 S N 1.803 117.486 115.700 -0.028 0.000 2.599 315 S HA 0.714 5.184 4.470 0.000 0.000 0.287 315 S C -0.675 173.921 174.600 -0.007 0.000 1.105 315 S CA -0.902 57.291 58.200 -0.010 0.000 0.899 315 S CB 1.496 64.700 63.200 0.008 0.000 1.100 315 S HN 0.307 nan 8.310 nan 0.000 0.482 316 I N 2.323 122.889 120.570 -0.006 0.000 2.730 316 I HA 0.669 4.839 4.170 0.000 0.000 0.298 316 I C -0.510 175.605 176.117 -0.004 0.000 1.089 316 I CA -0.259 61.037 61.300 -0.006 0.000 1.041 316 I CB 2.199 40.188 38.000 -0.018 0.000 1.235 316 I HN 1.044 nan 8.210 nan 0.000 0.423 317 N N 2.315 121.015 118.700 0.000 0.000 3.308 317 N HA 0.865 5.605 4.740 0.000 0.000 0.276 317 N C -1.040 174.470 175.510 0.001 0.000 1.533 317 N CA -0.710 52.338 53.050 -0.003 0.000 0.878 317 N CB 1.308 39.794 38.487 -0.002 0.000 1.566 317 N HN 0.772 nan 8.380 nan 0.000 0.546 318 G N -1.800 107.001 108.800 0.002 0.000 2.692 318 G HA2 0.551 4.512 3.960 0.000 0.000 0.291 318 G HA3 0.551 4.512 3.960 0.000 0.000 0.291 318 G C -1.674 173.244 174.900 0.031 0.000 1.423 318 G CA -0.462 44.648 45.100 0.017 0.000 0.843 318 G HN 0.634 nan 8.290 nan 0.000 0.486 319 T N -0.872 113.712 114.554 0.051 0.000 2.945 319 T HA 0.689 5.039 4.350 0.000 0.000 0.286 319 T C -1.640 173.188 174.700 0.212 0.000 1.025 319 T CA -0.567 61.580 62.100 0.078 0.000 1.039 319 T CB 1.033 69.901 68.868 0.001 0.000 1.068 319 T HN 0.613 nan 8.240 nan 0.000 0.497 320 F N 5.421 125.420 119.950 0.081 0.000 2.610 320 F HA 0.507 5.035 4.527 0.000 0.000 0.355 320 F C -0.414 175.583 175.800 0.328 0.000 1.140 320 F CA -1.120 57.007 58.000 0.211 0.000 1.037 320 F CB 0.475 39.577 39.000 0.170 0.000 1.287 320 F HN 0.782 nan 8.300 nan 0.000 0.457 321 F N 5.170 125.089 119.950 -0.053 0.000 3.071 321 F HA -0.173 4.355 4.527 0.000 0.000 0.295 321 F C 1.161 176.977 175.800 0.026 0.000 0.919 321 F CA 1.079 59.021 58.000 -0.096 0.000 1.050 321 F CB -0.862 37.878 39.000 -0.433 0.000 1.040 321 F HN 1.123 nan 8.300 nan 0.000 0.692 322 G N 0.064 108.796 108.800 -0.112 0.000 2.186 322 G HA2 0.035 3.995 3.960 0.000 0.000 0.266 322 G HA3 0.035 3.995 3.960 0.000 0.000 0.266 322 G C 2.160 176.741 174.900 -0.531 0.000 0.982 322 G CA 1.224 46.133 45.100 -0.318 0.000 0.670 322 G HN 2.394 nan 8.290 nan 0.000 0.533 323 G N -2.144 106.533 108.800 -0.206 0.000 2.160 323 G HA2 -0.284 3.677 3.960 0.000 0.000 0.251 323 G HA3 -0.284 3.677 3.960 0.000 0.000 0.251 323 G C 0.323 175.066 174.900 -0.261 0.000 1.008 323 G CA 0.531 45.520 45.100 -0.186 0.000 0.724 323 G HN 1.130 nan 8.290 nan 0.000 0.514 324 W N 0.232 121.557 121.300 0.041 0.000 2.272 324 W HA 0.571 5.232 4.660 0.000 0.000 0.318 324 W C 0.865 177.438 176.519 0.091 0.000 1.255 324 W CA -0.955 56.412 57.345 0.038 0.000 1.200 324 W CB 0.762 30.215 29.460 -0.010 0.000 1.170 324 W HN -0.197 nan 8.180 nan 0.000 0.549 325 K N 3.194 123.771 120.400 0.296 0.000 2.167 325 K HA 0.056 4.376 4.320 0.000 0.000 0.275 325 K C 1.091 177.766 176.600 0.126 0.000 1.103 325 K CA 0.199 56.585 56.287 0.165 0.000 0.963 325 K CB 0.655 33.232 32.500 0.129 0.000 1.243 325 K HN 0.599 nan 8.250 nan 0.000 0.407 326 S N 1.307 117.005 115.700 -0.002 0.000 2.320 326 S HA -0.264 4.207 4.470 0.000 0.000 0.320 326 S C 1.983 176.443 174.600 -0.233 0.000 1.090 326 S CA 2.307 60.265 58.200 -0.402 0.000 1.631 326 S CB -0.300 62.357 63.200 -0.905 0.000 1.389 326 S HN 0.481 nan 8.310 nan 0.000 0.474 327 V N 2.283 122.199 119.914 0.003 0.000 2.380 327 V HA -0.205 3.915 4.120 0.000 0.000 0.251 327 V C 2.024 178.224 176.094 0.176 0.000 1.063 327 V CA 2.242 64.700 62.300 0.262 0.000 1.055 327 V CB -0.775 31.211 31.823 0.271 0.000 0.657 327 V HN 0.453 nan 8.190 nan 0.000 0.455 328 D N -0.437 120.036 120.400 0.122 0.000 2.137 328 D HA -0.054 4.586 4.640 0.000 0.000 0.202 328 D C 2.442 178.808 176.300 0.111 0.000 0.970 328 D CA 1.406 55.473 54.000 0.111 0.000 0.837 328 D CB -0.044 40.818 40.800 0.104 0.000 0.981 328 D HN 0.390 nan 8.370 nan 0.000 0.475 329 S N 0.215 115.989 115.700 0.123 0.000 2.345 329 S HA -0.070 4.401 4.470 0.000 0.000 0.219 329 S C 2.394 176.972 174.600 -0.036 0.000 1.031 329 S CA 0.345 58.591 58.200 0.077 0.000 0.984 329 S CB -0.200 63.125 63.200 0.208 0.000 0.874 329 S HN 0.024 nan 8.310 nan 0.000 0.451 330 V N 3.103 123.025 119.914 0.013 0.000 2.250 330 V HA -0.203 3.917 4.120 0.000 0.000 0.253 330 V C -0.774 175.364 176.094 0.074 0.000 1.065 330 V CA 2.124 64.460 62.300 0.059 0.000 1.039 330 V CB -1.830 30.164 31.823 0.285 0.000 0.647 330 V HN 0.358 nan 8.190 nan 0.000 0.446 331 P HA -0.081 nan 4.420 nan 0.000 0.218 331 P C 1.321 178.655 177.300 0.057 0.000 1.149 331 P CA 1.234 64.386 63.100 0.087 0.000 0.817 331 P CB -0.129 31.626 31.700 0.091 0.000 0.785 332 N N -0.720 118.004 118.700 0.040 0.000 2.188 332 N HA -0.065 4.676 4.740 0.000 0.000 0.184 332 N C 1.749 177.285 175.510 0.043 0.000 1.018 332 N CA 0.978 54.050 53.050 0.037 0.000 0.858 332 N CB -0.797 37.716 38.487 0.042 0.000 0.989 332 N HN 0.200 nan 8.380 nan 0.000 0.426 333 L N 0.570 121.797 121.223 0.007 0.000 2.083 333 L HA -0.120 4.220 4.340 0.000 0.000 0.209 333 L C 2.207 179.180 176.870 0.171 0.000 1.083 333 L CA 0.781 55.687 54.840 0.110 0.000 0.752 333 L CB -0.425 41.621 42.059 -0.022 0.000 0.899 333 L HN -0.030 nan 8.230 nan 0.000 0.433 334 V N -0.823 119.151 119.914 0.100 0.000 2.295 334 V HA -0.276 3.844 4.120 0.000 0.000 0.246 334 V C 2.563 178.696 176.094 0.066 0.000 1.049 334 V CA 2.051 64.415 62.300 0.107 0.000 1.024 334 V CB -0.465 31.410 31.823 0.087 0.000 0.648 334 V HN 0.393 nan 8.190 nan 0.000 0.447 335 S N -0.031 115.687 115.700 0.030 0.000 2.359 335 S HA -0.237 4.233 4.470 0.000 0.000 0.224 335 S C 1.760 176.315 174.600 -0.076 0.000 1.035 335 S CA 1.659 59.849 58.200 -0.016 0.000 1.018 335 S CB -0.496 62.703 63.200 -0.002 0.000 0.876 335 S HN 0.612 nan 8.310 nan 0.000 0.448 336 D N 0.159 120.515 120.400 -0.073 0.000 2.149 336 D HA -0.117 4.523 4.640 0.000 0.000 0.198 336 D C 1.605 177.591 176.300 -0.523 0.000 0.990 336 D CA 1.008 54.871 54.000 -0.229 0.000 0.839 336 D CB -0.337 40.394 40.800 -0.116 0.000 0.948 336 D HN 0.490 nan 8.370 nan 0.000 0.460 337 Y N 1.673 121.628 120.300 -0.575 0.000 2.293 337 Y HA -0.115 4.436 4.550 0.000 0.000 0.291 337 Y C 2.152 177.855 175.900 -0.328 0.000 1.137 337 Y CA 1.333 59.085 58.100 -0.580 0.000 1.202 337 Y CB -0.066 38.242 38.460 -0.253 0.000 0.990 337 Y HN -0.163 nan 8.280 nan 0.000 0.537 338 K N 0.042 120.226 120.400 -0.359 0.000 2.057 338 K HA -0.137 4.184 4.320 0.000 0.000 0.206 338 K C 1.073 177.485 176.600 -0.313 0.000 1.050 338 K CA 1.527 57.599 56.287 -0.358 0.000 0.935 338 K CB -0.179 32.214 32.500 -0.177 0.000 0.715 338 K HN 0.258 nan 8.250 nan 0.000 0.439 339 N N 1.848 120.394 118.700 -0.256 0.000 2.501 339 N HA -0.044 4.696 4.740 0.000 0.000 0.195 339 N C -0.619 174.753 175.510 -0.230 0.000 1.213 339 N CA 0.459 53.390 53.050 -0.199 0.000 0.864 339 N CB 0.356 38.758 38.487 -0.143 0.000 0.999 339 N HN 0.140 nan 8.380 nan 0.000 0.454 340 K N -0.049 120.153 120.400 -0.330 0.000 3.096 340 K HA -0.220 4.101 4.320 0.000 0.000 0.266 340 K C 0.843 177.294 176.600 -0.249 0.000 1.043 340 K CA 0.384 56.494 56.287 -0.295 0.000 0.758 340 K CB -1.498 30.887 32.500 -0.191 0.000 1.260 340 K HN 0.402 nan 8.250 nan 0.000 0.481 341 K N 0.044 120.197 120.400 -0.411 0.000 2.217 341 K HA -0.047 4.273 4.320 0.000 0.000 0.202 341 K C 0.405 176.925 176.600 -0.133 0.000 1.051 341 K CA 1.184 57.295 56.287 -0.294 0.000 0.952 341 K CB 0.234 32.522 32.500 -0.354 0.000 0.736 341 K HN 0.268 nan 8.250 nan 0.000 0.453 342 F N -2.349 117.633 119.950 0.054 0.000 2.713 342 F HA 0.364 4.891 4.527 0.000 0.000 0.311 342 F C -1.519 174.317 175.800 0.060 0.000 1.141 342 F CA -2.095 55.933 58.000 0.046 0.000 0.939 342 F CB 0.599 39.611 39.000 0.019 0.000 1.325 342 F HN -0.340 nan 8.300 nan 0.000 0.453 343 D N 1.656 122.243 120.400 0.312 0.000 2.472 343 D HA 0.426 5.066 4.640 0.000 0.000 0.234 343 D C 0.568 176.926 176.300 0.096 0.000 1.088 343 D CA -0.264 53.876 54.000 0.234 0.000 0.882 343 D CB 1.110 41.996 40.800 0.145 0.000 1.037 343 D HN 0.681 nan 8.370 nan 0.000 0.520 344 L N 2.102 123.287 121.223 -0.063 0.000 2.201 344 L HA -0.061 4.279 4.340 0.000 0.000 0.212 344 L C 1.640 178.441 176.870 -0.115 0.000 1.105 344 L CA 0.565 55.229 54.840 -0.292 0.000 0.775 344 L CB -0.101 41.545 42.059 -0.687 0.000 0.913 344 L HN 0.346 nan 8.230 nan 0.000 0.440 345 D N 0.275 120.674 120.400 -0.003 0.000 2.172 345 D HA -0.204 4.436 4.640 0.000 0.000 0.196 345 D C 1.936 178.244 176.300 0.013 0.000 0.999 345 D CA 1.143 55.160 54.000 0.028 0.000 0.856 345 D CB 0.079 40.927 40.800 0.079 0.000 0.934 345 D HN 0.074 nan 8.370 nan 0.000 0.453 346 L N -0.131 121.106 121.223 0.024 0.000 2.465 346 L HA 0.018 4.358 4.340 0.000 0.000 0.224 346 L C 1.702 178.584 176.870 0.020 0.000 1.145 346 L CA 0.847 55.703 54.840 0.026 0.000 0.834 346 L CB -0.288 41.799 42.059 0.046 0.000 0.944 346 L HN 0.212 nan 8.230 nan 0.000 0.451 347 L N -1.891 119.337 121.223 0.008 0.000 2.558 347 L HA 0.105 4.445 4.340 0.000 0.000 0.225 347 L C 0.273 177.152 176.870 0.016 0.000 1.128 347 L CA -0.210 54.642 54.840 0.018 0.000 0.868 347 L CB 0.047 42.115 42.059 0.016 0.000 1.006 347 L HN -0.149 nan 8.230 nan 0.000 0.454 348 V N 0.466 120.381 119.914 0.000 0.000 2.350 348 V HA 0.120 4.240 4.120 0.000 0.000 0.276 348 V C 1.148 177.228 176.094 -0.024 0.000 1.028 348 V CA 0.224 62.525 62.300 0.002 0.000 0.860 348 V CB 1.287 33.107 31.823 -0.005 0.000 0.990 348 V HN 0.344 nan 8.190 nan 0.000 0.453 349 T N 0.395 114.935 114.554 -0.023 0.000 2.990 349 T HA 0.286 4.636 4.350 0.000 0.000 0.249 349 T C 0.536 174.942 174.700 -0.491 0.000 1.039 349 T CA 0.263 62.251 62.100 -0.187 0.000 1.036 349 T CB 0.219 69.038 68.868 -0.082 0.000 0.994 349 T HN 0.643 nan 8.240 nan 0.000 0.489 350 H N 0.141 119.209 119.070 -0.004 0.000 3.008 350 H HA 0.693 5.249 4.556 0.000 0.000 0.354 350 H C -1.487 173.833 175.328 -0.013 0.000 1.252 350 H CA -0.977 55.065 56.048 -0.010 0.000 1.117 350 H CB 2.143 31.895 29.762 -0.017 0.000 1.857 350 H HN 0.292 nan 8.280 nan 0.000 0.547 351 A N 2.776 125.661 122.820 0.107 0.000 2.679 351 A HA 0.496 4.816 4.320 0.000 0.000 0.288 351 A C -1.103 176.496 177.584 0.025 0.000 1.160 351 A CA -0.464 51.601 52.037 0.047 0.000 0.763 351 A CB 0.304 19.319 19.000 0.025 0.000 1.270 351 A HN 0.418 nan 8.150 nan 0.000 0.417 352 L N 1.776 122.997 121.223 -0.002 0.000 2.313 352 L HA 0.586 4.926 4.340 0.000 0.000 0.268 352 L C -2.440 174.393 176.870 -0.061 0.000 1.010 352 L CA -2.659 52.160 54.840 -0.035 0.000 0.814 352 L CB 2.300 44.320 42.059 -0.066 0.000 1.304 352 L HN 0.323 nan 8.230 nan 0.000 0.441 353 P HA 0.024 nan 4.420 nan 0.000 0.271 353 P C 0.285 177.513 177.300 -0.121 0.000 1.218 353 P CA -0.256 62.805 63.100 -0.064 0.000 0.780 353 P CB 0.450 32.126 31.700 -0.039 0.000 0.901 354 F N 2.857 122.615 119.950 -0.320 0.000 2.147 354 F HA -0.268 4.259 4.527 0.000 0.000 0.301 354 F C 1.658 177.291 175.800 -0.278 0.000 1.084 354 F CA 1.937 59.670 58.000 -0.445 0.000 1.268 354 F CB -0.458 38.101 39.000 -0.734 0.000 1.009 354 F HN 0.338 nan 8.300 nan 0.000 0.486 355 E N -0.293 119.746 120.200 -0.268 0.000 2.267 355 E HA -0.140 4.210 4.350 0.000 0.000 0.197 355 E C 1.916 178.326 176.600 -0.316 0.000 0.998 355 E CA 1.320 57.548 56.400 -0.286 0.000 0.830 355 E CB -0.412 29.227 29.700 -0.100 0.000 0.751 355 E HN 0.259 nan 8.360 nan 0.000 0.491 356 S N 0.097 115.625 115.700 -0.286 0.000 2.660 356 S HA 0.173 4.643 4.470 0.000 0.000 0.227 356 S C 1.467 175.887 174.600 -0.300 0.000 0.948 356 S CA -0.269 57.788 58.200 -0.238 0.000 0.948 356 S CB -0.157 62.946 63.200 -0.161 0.000 0.779 356 S HN 0.290 nan 8.310 nan 0.000 0.487 357 I N 2.157 122.449 120.570 -0.463 0.000 2.248 357 I HA -0.288 3.883 4.170 0.000 0.000 0.248 357 I C 1.789 177.697 176.117 -0.348 0.000 1.107 357 I CA 1.354 62.355 61.300 -0.499 0.000 1.373 357 I CB -0.054 37.455 38.000 -0.818 0.000 1.055 357 I HN 0.267 nan 8.210 nan 0.000 0.418 358 N N 1.033 119.558 118.700 -0.292 0.000 2.244 358 N HA -0.177 4.563 4.740 0.000 0.000 0.183 358 N C 1.299 176.714 175.510 -0.158 0.000 1.016 358 N CA 1.512 54.444 53.050 -0.197 0.000 0.866 358 N CB -0.320 38.071 38.487 -0.159 0.000 0.980 358 N HN 0.523 nan 8.380 nan 0.000 0.430 359 D N 0.950 121.250 120.400 -0.167 0.000 2.149 359 D HA -0.017 4.624 4.640 0.000 0.000 0.201 359 D C 1.805 178.009 176.300 -0.159 0.000 0.972 359 D CA 0.586 54.499 54.000 -0.144 0.000 0.835 359 D CB -0.075 40.643 40.800 -0.137 0.000 0.966 359 D HN 0.170 nan 8.370 nan 0.000 0.476 360 A N 1.071 123.785 122.820 -0.177 0.000 1.972 360 A HA -0.117 4.203 4.320 0.000 0.000 0.219 360 A C 2.323 179.834 177.584 -0.122 0.000 1.169 360 A CA 0.751 52.690 52.037 -0.164 0.000 0.635 360 A CB -0.584 18.321 19.000 -0.158 0.000 0.810 360 A HN 0.174 nan 8.150 nan 0.000 0.446 361 I N -0.339 120.160 120.570 -0.119 0.000 2.286 361 I HA -0.183 3.987 4.170 0.000 0.000 0.245 361 I C 1.770 177.853 176.117 -0.057 0.000 1.104 361 I CA 1.275 62.533 61.300 -0.071 0.000 1.397 361 I CB -0.569 37.386 38.000 -0.076 0.000 1.072 361 I HN 0.245 nan 8.210 nan 0.000 0.417 362 D N 1.272 121.626 120.400 -0.077 0.000 2.097 362 D HA -0.138 4.502 4.640 0.000 0.000 0.195 362 D C 2.404 178.665 176.300 -0.065 0.000 0.989 362 D CA 1.229 55.191 54.000 -0.064 0.000 0.827 362 D CB -0.315 40.442 40.800 -0.071 0.000 0.966 362 D HN 0.283 nan 8.370 nan 0.000 0.456 363 L N 0.140 121.300 121.223 -0.106 0.000 2.043 363 L HA -0.215 4.125 4.340 0.000 0.000 0.212 363 L C 2.595 179.427 176.870 -0.065 0.000 1.075 363 L CA 0.969 55.731 54.840 -0.129 0.000 0.752 363 L CB -0.314 41.579 42.059 -0.276 0.000 0.891 363 L HN 0.055 nan 8.230 nan 0.000 0.432 364 M N -0.210 119.367 119.600 -0.039 0.000 2.077 364 M HA -0.213 4.268 4.480 0.000 0.000 0.261 364 M C 2.287 178.607 176.300 0.033 0.000 1.070 364 M CA 1.826 57.136 55.300 0.017 0.000 1.125 364 M CB -0.087 32.540 32.600 0.045 0.000 1.339 364 M HN -0.048 nan 8.290 nan 0.000 0.409 365 K N -0.012 120.402 120.400 0.023 0.000 2.074 365 K HA -0.202 4.118 4.320 0.000 0.000 0.209 365 K C 1.417 178.029 176.600 0.019 0.000 1.048 365 K CA 1.935 58.240 56.287 0.031 0.000 0.926 365 K CB -0.286 32.221 32.500 0.012 0.000 0.713 365 K HN 0.532 nan 8.250 nan 0.000 0.444 366 E N -0.214 119.986 120.200 -0.000 0.000 2.463 366 E HA 0.029 4.379 4.350 0.000 0.000 0.191 366 E C 0.523 177.122 176.600 -0.001 0.000 1.083 366 E CA 0.099 56.496 56.400 -0.005 0.000 0.872 366 E CB 0.180 29.869 29.700 -0.018 0.000 0.966 366 E HN 0.445 nan 8.360 nan 0.000 0.491 367 G N 2.241 111.046 108.800 0.009 0.000 2.361 367 G HA2 -0.366 3.594 3.960 0.000 0.000 0.294 367 G HA3 -0.366 3.594 3.960 0.000 0.000 0.294 367 G C 0.651 175.557 174.900 0.011 0.000 1.004 367 G CA 0.853 45.959 45.100 0.010 0.000 0.870 367 G HN 0.316 nan 8.290 nan 0.000 0.510 368 K N -0.392 120.018 120.400 0.015 0.000 2.374 368 K HA 0.275 4.595 4.320 0.000 0.000 0.196 368 K C 1.086 177.761 176.600 0.124 0.000 1.023 368 K CA 0.729 57.044 56.287 0.046 0.000 1.103 368 K CB 0.477 32.994 32.500 0.028 0.000 0.848 368 K HN 0.585 nan 8.250 nan 0.000 0.528 369 S N -1.113 114.644 115.700 0.096 0.000 2.618 369 S HA 0.429 4.899 4.470 0.000 0.000 0.277 369 S C 0.336 175.002 174.600 0.110 0.000 1.138 369 S CA -0.958 57.345 58.200 0.170 0.000 0.844 369 S CB 1.313 64.596 63.200 0.138 0.000 1.127 369 S HN -0.191 nan 8.310 nan 0.000 0.474 370 I N 0.099 120.741 120.570 0.119 0.000 2.962 370 I HA 0.409 4.580 4.170 0.000 0.000 0.246 370 I C 0.634 176.807 176.117 0.094 0.000 1.091 370 I CA 0.744 62.096 61.300 0.086 0.000 1.469 370 I CB -0.410 37.630 38.000 0.067 0.000 1.324 370 I HN 0.576 nan 8.210 nan 0.000 0.461 371 R N 0.087 120.649 120.500 0.102 0.000 2.698 371 R HA 0.516 4.856 4.340 0.000 0.000 0.275 371 R C -1.146 175.223 176.300 0.115 0.000 1.001 371 R CA -0.363 55.793 56.100 0.093 0.000 0.896 371 R CB 1.969 32.309 30.300 0.067 0.000 1.218 371 R HN -0.033 nan 8.270 nan 0.000 0.462 372 T N 3.245 117.853 114.554 0.090 0.000 2.963 372 T HA 0.370 4.720 4.350 0.000 0.000 0.328 372 T C 0.331 175.061 174.700 0.049 0.000 1.048 372 T CA -0.574 61.579 62.100 0.088 0.000 1.033 372 T CB 0.549 69.437 68.868 0.033 0.000 1.010 372 T HN 0.221 nan 8.240 nan 0.000 0.469 373 I N 4.024 124.622 120.570 0.047 0.000 2.710 373 I HA 0.156 4.326 4.170 0.000 0.000 0.286 373 I C 0.222 176.344 176.117 0.007 0.000 1.181 373 I CA 0.044 61.363 61.300 0.032 0.000 1.430 373 I CB -0.070 37.946 38.000 0.027 0.000 1.367 373 I HN 0.516 nan 8.210 nan 0.000 0.577 374 L N 6.449 127.671 121.223 -0.002 0.000 2.356 374 L HA 0.462 4.802 4.340 0.000 0.000 0.277 374 L C -0.012 176.803 176.870 -0.092 0.000 0.996 374 L CA -0.439 54.365 54.840 -0.061 0.000 0.822 374 L CB 2.076 44.093 42.059 -0.070 0.000 1.256 374 L HN 0.677 nan 8.230 nan 0.000 0.413 375 T N -1.059 113.425 114.554 -0.117 0.000 2.887 375 T HA 0.674 5.025 4.350 0.000 0.000 0.288 375 T C -0.343 174.264 174.700 -0.154 0.000 1.021 375 T CA -0.661 61.393 62.100 -0.076 0.000 1.000 375 T CB 1.609 70.488 68.868 0.018 0.000 1.034 375 T HN 0.045 nan 8.240 nan 0.000 0.467 376 F N 0.000 119.954 119.950 0.006 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 376 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574