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 2xsx_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMAMQKIFAR EILDSRGNPT VEVDLHTAKG RFRAAVPSGA STGIYEALEL DATA SEQUENCE RDGDKGRYLG KGVLKAVENI NSTLGPALLQ KKLSVADQEK VDKFMIELDG DATA SEQUENCE TENKSKFGAN AILGVSLAVC KAGAAEKGVP LYRHIADLAG NPDLILPVPA DATA SEQUENCE FNVINGGSHA GNKLAMQEFM ILPVGASSFK EAMRIGAEVY HHLKGVIKAK DATA SEQUENCE YGKDATNVGD EGGFAPNILE NNEALELLKT AIQAAGYPDK VVIGMDVAAS DATA SEQUENCE EFYRNGKYDL DFKSPDDPAR HITGEKLGEL YKSFIKNYPV VSIEDPFDQD DATA SEQUENCE DWATWTSFLS GVNIQIVGDD LTVTNPKRIA QAVEKKACNC LLLKVNQIGS DATA SEQUENCE VTESIQACKL AQSNGWGVMV SHRSGETEDT FIADLVVGLC TGQIKTGAPC DATA SEQUENCE RSERLAKYNQ LMRIEEALGD KAIFAGRKFR NPKAK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.581 174.600 -0.032 0.000 1.055 0 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 0 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 1 M N 3.863 123.449 119.600 -0.023 0.000 2.637 1 M HA 0.281 4.847 4.480 0.144 0.000 0.286 1 M C 1.623 177.917 176.300 -0.010 0.000 1.246 1 M CA 0.005 55.294 55.300 -0.018 0.000 0.978 1 M CB 0.001 32.593 32.600 -0.014 0.000 1.417 1 M HN 0.727 nan 8.290 nan 0.000 0.487 2 A N 0.984 123.796 122.820 -0.013 0.000 1.902 2 A HA -0.007 4.399 4.320 0.144 0.000 0.217 2 A C 1.284 178.876 177.584 0.014 0.000 1.181 2 A CA 1.047 53.081 52.037 -0.005 0.000 0.623 2 A CB -0.197 18.789 19.000 -0.024 0.000 0.818 2 A HN 0.496 nan 8.150 nan 0.000 0.443 3 M N 0.447 120.050 119.600 0.006 0.000 2.184 3 M HA 0.134 4.700 4.480 0.144 0.000 0.351 3 M C 0.611 176.931 176.300 0.034 0.000 1.395 3 M CA 0.130 55.446 55.300 0.027 0.000 1.117 3 M CB 0.996 33.600 32.600 0.007 0.000 1.708 3 M HN 0.399 nan 8.290 nan 0.000 0.468 4 Q N 1.780 121.619 119.800 0.066 0.000 2.442 4 Q HA 0.199 4.626 4.340 0.144 0.000 0.228 4 Q C 0.171 176.197 176.000 0.044 0.000 0.902 4 Q CA 0.573 56.405 55.803 0.049 0.000 0.933 4 Q CB 1.006 29.778 28.738 0.056 0.000 1.071 4 Q HN 0.562 nan 8.270 nan 0.000 0.562 5 K N 0.513 120.967 120.400 0.090 0.000 2.557 5 K HA 0.452 4.858 4.320 0.144 0.000 0.261 5 K C -1.957 174.743 176.600 0.168 0.000 0.932 5 K CA -0.360 55.980 56.287 0.088 0.000 0.829 5 K CB 1.662 34.154 32.500 -0.013 0.000 1.358 5 K HN -0.046 nan 8.250 nan 0.000 0.430 6 I N 4.370 125.028 120.570 0.147 0.000 2.468 6 I HA 0.412 4.668 4.170 0.144 0.000 0.285 6 I C -1.370 174.870 176.117 0.206 0.000 1.039 6 I CA -0.827 60.566 61.300 0.155 0.000 1.074 6 I CB 1.508 39.553 38.000 0.075 0.000 1.228 6 I HN 0.528 nan 8.210 nan 0.000 0.436 7 F N 6.435 126.424 119.950 0.065 0.000 2.547 7 F HA 0.819 5.433 4.527 0.145 0.000 0.316 7 F C -0.650 175.168 175.800 0.031 0.000 1.121 7 F CA -0.455 57.570 58.000 0.042 0.000 0.911 7 F CB 1.512 40.545 39.000 0.054 0.000 1.179 7 F HN 0.426 nan 8.300 nan 0.000 0.443 8 A N 6.428 128.784 122.820 -0.774 0.000 2.340 8 A HA 0.943 5.350 4.320 0.144 0.000 0.331 8 A C -1.012 176.119 177.584 -0.756 0.000 1.140 8 A CA -0.797 50.911 52.037 -0.550 0.000 0.801 8 A CB 1.393 20.201 19.000 -0.320 0.000 1.234 8 A HN 0.950 nan 8.150 nan 0.000 0.469 9 R N 0.722 121.024 120.500 -0.331 0.000 2.817 9 R HA 0.653 5.080 4.340 0.144 0.000 0.268 9 R C -1.030 175.207 176.300 -0.104 0.000 1.027 9 R CA -0.756 55.238 56.100 -0.178 0.000 0.928 9 R CB 1.301 31.606 30.300 0.008 0.000 1.228 9 R HN 0.634 nan 8.270 nan 0.000 0.469 10 E N 2.212 122.370 120.200 -0.069 0.000 2.146 10 E HA 0.347 4.783 4.350 0.144 0.000 0.282 10 E C -0.515 176.053 176.600 -0.054 0.000 0.989 10 E CA -0.784 55.569 56.400 -0.077 0.000 0.799 10 E CB 0.916 30.566 29.700 -0.084 0.000 1.088 10 E HN 0.499 nan 8.360 nan 0.000 0.397 11 I N 0.831 121.362 120.570 -0.066 0.000 3.133 11 I HA 0.498 4.754 4.170 0.144 0.000 0.311 11 I C -1.011 175.055 176.117 -0.085 0.000 1.072 11 I CA -1.282 59.990 61.300 -0.047 0.000 1.015 11 I CB 1.389 39.376 38.000 -0.022 0.000 1.233 11 I HN 0.351 nan 8.210 nan 0.000 0.473 12 L N 2.338 123.528 121.223 -0.055 0.000 2.309 12 L HA 0.385 4.811 4.340 0.144 0.000 0.282 12 L C -0.441 176.406 176.870 -0.039 0.000 1.036 12 L CA -0.745 54.056 54.840 -0.064 0.000 0.806 12 L CB 1.359 43.410 42.059 -0.013 0.000 1.220 12 L HN 0.761 nan 8.230 nan 0.000 0.429 13 D N 0.740 121.111 120.400 -0.048 0.000 2.414 13 D HA -0.005 4.722 4.640 0.144 0.000 0.259 13 D C 1.074 177.365 176.300 -0.014 0.000 1.269 13 D CA -0.250 53.732 54.000 -0.031 0.000 1.028 13 D CB 0.717 41.491 40.800 -0.044 0.000 1.093 13 D HN 0.479 nan 8.370 nan 0.000 0.545 14 S N -1.031 114.663 115.700 -0.010 0.000 2.507 14 S HA -0.096 4.460 4.470 0.144 0.000 0.235 14 S C 1.348 175.949 174.600 0.002 0.000 0.988 14 S CA 0.332 58.532 58.200 0.000 0.000 0.944 14 S CB -0.371 62.831 63.200 0.002 0.000 0.762 14 S HN 0.522 nan 8.310 nan 0.000 0.526 15 R N 0.392 120.888 120.500 -0.006 0.000 2.397 15 R HA 0.300 4.727 4.340 0.144 0.000 0.241 15 R C 1.194 177.503 176.300 0.014 0.000 0.914 15 R CA 0.367 56.466 56.100 -0.001 0.000 1.071 15 R CB 0.246 30.535 30.300 -0.018 0.000 1.116 15 R HN 0.529 nan 8.270 nan 0.000 0.524 16 G N 1.778 110.588 108.800 0.018 0.000 2.137 16 G HA2 -0.213 3.834 3.960 0.144 0.000 0.237 16 G HA3 -0.213 3.834 3.960 0.144 0.000 0.237 16 G C -0.502 174.428 174.900 0.050 0.000 1.002 16 G CA -0.321 44.806 45.100 0.046 0.000 0.702 16 G HN 0.249 nan 8.290 nan 0.000 0.515 17 N N 0.628 119.320 118.700 -0.014 0.000 2.361 17 N HA 0.540 5.366 4.740 0.144 0.000 0.302 17 N C -2.859 172.546 175.510 -0.175 0.000 1.074 17 N CA -1.553 51.455 53.050 -0.070 0.000 0.850 17 N CB 1.991 40.451 38.487 -0.044 0.000 1.228 17 N HN -0.031 nan 8.380 nan 0.000 0.491 18 P HA 0.098 nan 4.420 nan 0.000 0.267 18 P C -0.192 176.997 177.300 -0.183 0.000 1.200 18 P CA 0.317 63.210 63.100 -0.345 0.000 0.772 18 P CB 0.700 32.104 31.700 -0.492 0.000 0.855 19 T N 1.061 115.529 114.554 -0.144 0.000 2.787 19 T HA 0.378 4.815 4.350 0.144 0.000 0.297 19 T C -1.146 173.501 174.700 -0.089 0.000 1.221 19 T CA -0.610 61.430 62.100 -0.100 0.000 1.006 19 T CB 0.756 69.579 68.868 -0.076 0.000 1.328 19 T HN -0.055 nan 8.240 nan 0.000 0.509 20 V N 2.710 122.579 119.914 -0.076 0.000 2.530 20 V HA 0.471 4.678 4.120 0.144 0.000 0.282 20 V C 0.304 176.360 176.094 -0.063 0.000 1.048 20 V CA -0.175 62.079 62.300 -0.075 0.000 0.997 20 V CB 1.104 32.883 31.823 -0.072 0.000 0.987 20 V HN 0.823 nan 8.190 nan 0.000 0.477 21 E N 3.649 123.812 120.200 -0.062 0.000 2.222 21 E HA 0.670 5.107 4.350 0.144 0.000 0.267 21 E C -1.802 174.771 176.600 -0.046 0.000 0.884 21 E CA -0.548 55.829 56.400 -0.039 0.000 0.764 21 E CB 2.194 31.885 29.700 -0.014 0.000 1.169 21 E HN 0.462 nan 8.360 nan 0.000 0.413 22 V N 3.668 123.569 119.914 -0.022 0.000 2.588 22 V HA 0.322 4.529 4.120 0.144 0.000 0.304 22 V C -1.000 175.121 176.094 0.045 0.000 1.042 22 V CA -0.963 61.333 62.300 -0.007 0.000 0.877 22 V CB 1.957 33.767 31.823 -0.020 0.000 0.996 22 V HN 0.699 nan 8.190 nan 0.000 0.425 23 D N 3.957 124.417 120.400 0.101 0.000 2.256 23 D HA 0.539 5.266 4.640 0.144 0.000 0.240 23 D C -0.594 175.792 176.300 0.142 0.000 1.062 23 D CA -0.043 54.019 54.000 0.104 0.000 0.832 23 D CB 2.313 43.216 40.800 0.173 0.000 1.135 23 D HN 0.456 nan 8.370 nan 0.000 0.484 24 L N 3.285 124.566 121.223 0.097 0.000 2.333 24 L HA 0.365 4.791 4.340 0.144 0.000 0.280 24 L C -0.818 176.131 176.870 0.132 0.000 1.004 24 L CA -0.569 54.365 54.840 0.157 0.000 0.820 24 L CB 0.931 43.076 42.059 0.143 0.000 1.247 24 L HN 0.356 nan 8.230 nan 0.000 0.416 25 H N 3.353 122.506 119.070 0.139 0.000 2.459 25 H HA 0.495 5.138 4.556 0.145 0.000 0.332 25 H C -0.423 174.986 175.328 0.134 0.000 1.094 25 H CA -0.342 55.780 56.048 0.123 0.000 1.224 25 H CB 1.910 31.703 29.762 0.052 0.000 1.449 25 H HN 0.721 nan 8.280 nan 0.000 0.484 26 T N -1.741 112.979 114.554 0.277 0.000 2.742 26 T HA 0.479 4.915 4.350 0.144 0.000 0.282 26 T C 1.273 176.069 174.700 0.160 0.000 1.025 26 T CA -0.344 61.869 62.100 0.188 0.000 1.020 26 T CB 1.244 70.210 68.868 0.164 0.000 1.317 26 T HN 0.471 nan 8.240 nan 0.000 0.538 27 A N 0.104 122.986 122.820 0.104 0.000 2.125 27 A HA 0.029 4.435 4.320 0.144 0.000 0.219 27 A C 2.021 179.659 177.584 0.090 0.000 1.156 27 A CA 0.939 53.022 52.037 0.077 0.000 0.671 27 A CB -0.732 18.296 19.000 0.046 0.000 0.794 27 A HN 0.672 nan 8.150 nan 0.000 0.459 28 K N -1.018 119.471 120.400 0.148 0.000 2.400 28 K HA 0.257 4.663 4.320 0.144 0.000 0.194 28 K C 0.979 177.664 176.600 0.143 0.000 1.033 28 K CA 0.818 57.212 56.287 0.179 0.000 1.021 28 K CB 0.153 32.809 32.500 0.261 0.000 0.808 28 K HN 0.611 nan 8.250 nan 0.000 0.505 29 G N 1.091 109.943 108.800 0.085 0.000 2.270 29 G HA2 -0.099 3.948 3.960 0.144 0.000 0.268 29 G HA3 -0.099 3.948 3.960 0.144 0.000 0.268 29 G C -1.603 173.045 174.900 -0.419 0.000 1.312 29 G CA -0.906 44.084 45.100 -0.184 0.000 1.050 29 G HN 0.124 nan 8.290 nan 0.000 0.474 30 R N -0.330 119.751 120.500 -0.699 0.000 2.346 30 R HA 0.683 5.110 4.340 0.144 0.000 0.311 30 R C -1.311 174.397 176.300 -0.987 0.000 0.983 30 R CA -0.607 55.008 56.100 -0.808 0.000 0.880 30 R CB 0.448 30.346 30.300 -0.669 0.000 1.100 30 R HN 0.288 nan 8.270 nan 0.000 0.453 31 F N 3.595 123.432 119.950 -0.189 0.000 2.449 31 F HA 0.459 5.071 4.527 0.143 0.000 0.342 31 F C 0.325 176.087 175.800 -0.063 0.000 1.127 31 F CA -0.690 57.259 58.000 -0.085 0.000 0.975 31 F CB 1.612 40.583 39.000 -0.047 0.000 1.146 31 F HN 0.332 nan 8.300 nan 0.000 0.444 32 R N 2.429 122.973 120.500 0.074 0.000 2.534 32 R HA 0.912 5.339 4.340 0.144 0.000 0.301 32 R C -1.602 174.739 176.300 0.068 0.000 0.961 32 R CA -0.611 55.515 56.100 0.044 0.000 0.871 32 R CB 1.541 31.842 30.300 0.002 0.000 1.170 32 R HN 0.799 nan 8.270 nan 0.000 0.446 33 A N 2.604 125.450 122.820 0.043 0.000 2.515 33 A HA 0.830 5.236 4.320 0.144 0.000 0.298 33 A C -1.572 176.006 177.584 -0.009 0.000 1.059 33 A CA -0.545 51.505 52.037 0.022 0.000 0.698 33 A CB 1.930 20.923 19.000 -0.012 0.000 1.289 33 A HN 0.827 nan 8.150 nan 0.000 0.404 34 A N 0.705 123.517 122.820 -0.014 0.000 2.384 34 A HA 0.786 5.192 4.320 0.144 0.000 0.312 34 A C -0.874 176.684 177.584 -0.045 0.000 1.113 34 A CA -0.542 51.478 52.037 -0.028 0.000 0.779 34 A CB 1.365 20.357 19.000 -0.015 0.000 1.307 34 A HN 1.313 nan 8.150 nan 0.000 0.436 35 V N 3.183 123.067 119.914 -0.051 0.000 2.427 35 V HA 0.455 4.662 4.120 0.144 0.000 0.286 35 V C -1.899 174.169 176.094 -0.043 0.000 1.034 35 V CA -1.270 60.996 62.300 -0.056 0.000 0.893 35 V CB 1.354 33.141 31.823 -0.060 0.000 0.982 35 V HN 0.889 nan 8.190 nan 0.000 0.452 36 P HA 0.383 nan 4.420 nan 0.000 0.289 36 P C -0.636 176.642 177.300 -0.038 0.000 1.299 36 P CA -0.428 62.654 63.100 -0.031 0.000 0.766 36 P CB 1.353 33.043 31.700 -0.016 0.000 1.226 37 S N -2.205 113.469 115.700 -0.044 0.000 2.542 37 S HA 0.658 5.215 4.470 0.144 0.000 0.276 37 S C -0.676 173.889 174.600 -0.058 0.000 1.148 37 S CA -0.314 57.858 58.200 -0.046 0.000 0.886 37 S CB 0.664 63.835 63.200 -0.049 0.000 1.109 37 S HN 0.794 nan 8.310 nan 0.000 0.458 38 G N 1.382 110.151 108.800 -0.051 0.000 2.975 38 G HA2 0.790 4.837 3.960 0.144 0.000 0.291 38 G HA3 0.790 4.837 3.960 0.144 0.000 0.291 38 G C -0.295 174.577 174.900 -0.047 0.000 1.334 38 G CA -0.105 44.957 45.100 -0.063 0.000 0.843 38 G HN 1.181 nan 8.290 nan 0.000 0.548 39 A N -0.382 122.410 122.820 -0.047 0.000 2.406 39 A HA 0.611 5.018 4.320 0.144 0.000 0.243 39 A C 0.742 178.333 177.584 0.013 0.000 1.082 39 A CA 0.316 52.347 52.037 -0.011 0.000 0.786 39 A CB 0.006 19.024 19.000 0.030 0.000 1.029 39 A HN 0.809 nan 8.150 nan 0.000 0.495 40 S N -0.935 114.779 115.700 0.022 0.000 2.713 40 S HA 0.671 5.228 4.470 0.144 0.000 0.283 40 S C 0.740 175.357 174.600 0.028 0.000 1.161 40 S CA 0.201 58.412 58.200 0.018 0.000 0.999 40 S CB 1.337 64.543 63.200 0.010 0.000 1.039 40 S HN 1.179 nan 8.310 nan 0.000 0.548 41 T N -2.788 111.779 114.554 0.022 0.000 3.918 41 T HA 0.470 4.906 4.350 0.144 0.000 0.318 41 T C 0.903 175.596 174.700 -0.013 0.000 0.885 41 T CA 0.292 62.406 62.100 0.022 0.000 0.947 41 T CB -0.517 68.383 68.868 0.054 0.000 1.170 41 T HN 1.242 nan 8.240 nan 0.000 0.612 42 G N 3.044 111.826 108.800 -0.030 0.000 2.950 42 G HA2 -0.346 3.701 3.960 0.144 0.000 0.299 42 G HA3 -0.346 3.701 3.960 0.144 0.000 0.299 42 G C 0.833 175.652 174.900 -0.135 0.000 1.310 42 G CA 0.291 45.346 45.100 -0.076 0.000 0.994 42 G HN 0.407 nan 8.290 nan 0.000 0.575 43 I N 0.932 121.326 120.570 -0.293 0.000 2.454 43 I HA -0.028 4.229 4.170 0.144 0.000 0.254 43 I C 2.309 178.191 176.117 -0.391 0.000 1.156 43 I CA 1.865 62.897 61.300 -0.448 0.000 1.433 43 I CB -0.979 36.573 38.000 -0.746 0.000 1.082 43 I HN 0.511 nan 8.210 nan 0.000 0.432 44 Y N 0.564 120.871 120.300 0.011 0.000 2.445 44 Y HA 0.211 4.845 4.550 0.140 0.000 0.247 44 Y C 1.227 177.132 175.900 0.008 0.000 1.129 44 Y CA -0.839 57.268 58.100 0.013 0.000 1.251 44 Y CB -0.006 38.468 38.460 0.023 0.000 1.176 44 Y HN 0.237 nan 8.280 nan 0.000 0.522 45 E N 0.763 121.029 120.200 0.110 0.000 2.232 45 E HA 0.717 5.154 4.350 0.144 0.000 0.264 45 E C -0.502 176.117 176.600 0.031 0.000 0.973 45 E CA -1.213 55.230 56.400 0.071 0.000 0.849 45 E CB 2.006 31.743 29.700 0.061 0.000 1.198 45 E HN -0.005 nan 8.360 nan 0.000 0.407 46 A N 1.753 124.587 122.820 0.023 0.000 2.498 46 A HA 0.199 4.605 4.320 0.144 0.000 0.239 46 A C -0.229 177.355 177.584 -0.000 0.000 1.068 46 A CA -0.439 51.602 52.037 0.007 0.000 0.766 46 A CB 0.013 19.016 19.000 0.006 0.000 1.003 46 A HN 0.558 nan 8.150 nan 0.000 0.497 47 L N 1.918 123.135 121.223 -0.009 0.000 2.313 47 L HA 0.255 4.681 4.340 0.144 0.000 0.282 47 L C 0.633 177.497 176.870 -0.009 0.000 1.092 47 L CA -0.023 54.809 54.840 -0.013 0.000 0.831 47 L CB 0.662 42.708 42.059 -0.021 0.000 1.159 47 L HN 0.811 nan 8.230 nan 0.000 0.442 48 E N 4.139 124.334 120.200 -0.009 0.000 2.344 48 E HA 0.136 4.573 4.350 0.144 0.000 0.270 48 E C -1.115 175.479 176.600 -0.010 0.000 1.021 48 E CA -0.681 55.713 56.400 -0.011 0.000 0.887 48 E CB 0.977 30.669 29.700 -0.015 0.000 0.997 48 E HN 0.555 nan 8.360 nan 0.000 0.429 49 L N 5.933 127.152 121.223 -0.007 0.000 2.257 49 L HA 0.339 4.765 4.340 0.144 0.000 0.290 49 L C -0.811 176.053 176.870 -0.009 0.000 1.044 49 L CA -0.109 54.729 54.840 -0.004 0.000 0.810 49 L CB 0.633 42.697 42.059 0.007 0.000 1.193 49 L HN 0.489 nan 8.230 nan 0.000 0.425 50 R N 3.131 123.626 120.500 -0.008 0.000 2.778 50 R HA 0.312 4.738 4.340 0.144 0.000 0.277 50 R C 0.117 176.418 176.300 0.001 0.000 0.977 50 R CA -0.728 55.367 56.100 -0.008 0.000 0.950 50 R CB 1.478 31.775 30.300 -0.006 0.000 1.165 50 R HN 0.577 nan 8.270 nan 0.000 0.474 51 D N 0.606 121.009 120.400 0.006 0.000 2.183 51 D HA -0.011 4.716 4.640 0.144 0.000 0.203 51 D C 1.104 177.415 176.300 0.017 0.000 0.969 51 D CA 1.551 55.559 54.000 0.014 0.000 0.842 51 D CB 0.096 40.910 40.800 0.023 0.000 0.957 51 D HN 0.912 nan 8.370 nan 0.000 0.484 52 G N 1.266 110.079 108.800 0.020 0.000 2.155 52 G HA2 -0.275 3.771 3.960 0.144 0.000 0.257 52 G HA3 -0.275 3.771 3.960 0.144 0.000 0.257 52 G C -0.036 174.879 174.900 0.024 0.000 0.983 52 G CA 0.366 45.478 45.100 0.020 0.000 0.676 52 G HN 0.367 nan 8.290 nan 0.000 0.528 53 D N 0.338 120.758 120.400 0.032 0.000 2.352 53 D HA 0.325 5.051 4.640 0.144 0.000 0.245 53 D C 1.502 177.823 176.300 0.035 0.000 1.224 53 D CA -0.326 53.693 54.000 0.032 0.000 0.879 53 D CB 0.388 41.211 40.800 0.037 0.000 1.057 53 D HN 0.330 nan 8.370 nan 0.000 0.491 54 K N 1.878 122.293 120.400 0.025 0.000 2.280 54 K HA -0.035 4.371 4.320 0.144 0.000 0.202 54 K C 1.681 178.292 176.600 0.018 0.000 1.047 54 K CA 0.853 57.154 56.287 0.024 0.000 0.942 54 K CB 0.245 32.756 32.500 0.018 0.000 0.739 54 K HN 0.458 nan 8.250 nan 0.000 0.457 55 G N 0.693 109.501 108.800 0.013 0.000 2.985 55 G HA2 -0.090 3.957 3.960 0.144 0.000 0.209 55 G HA3 -0.090 3.957 3.960 0.144 0.000 0.209 55 G C 0.204 175.098 174.900 -0.010 0.000 1.165 55 G CA -0.255 44.845 45.100 -0.000 0.000 0.776 55 G HN 0.090 nan 8.290 nan 0.000 0.541 56 R N -0.988 119.522 120.500 0.017 0.000 2.451 56 R HA 0.377 4.803 4.340 0.144 0.000 0.307 56 R C -0.602 175.768 176.300 0.118 0.000 0.965 56 R CA -0.884 55.230 56.100 0.024 0.000 0.865 56 R CB 0.410 30.752 30.300 0.069 0.000 1.174 56 R HN 0.194 nan 8.270 nan 0.000 0.455 57 Y N 4.775 125.078 120.300 0.004 0.000 3.491 57 Y HA -0.298 4.339 4.550 0.145 0.000 0.215 57 Y C 0.271 176.173 175.900 0.003 0.000 1.219 57 Y CA 0.848 58.950 58.100 0.003 0.000 1.485 57 Y CB -1.161 37.300 38.460 0.002 0.000 1.450 57 Y HN 0.779 nan 8.280 nan 0.000 0.603 58 L N -1.057 120.223 121.223 0.094 0.000 3.737 58 L HA -0.330 4.096 4.340 0.144 0.000 0.418 58 L C 1.401 178.311 176.870 0.066 0.000 1.216 58 L CA 1.590 56.469 54.840 0.064 0.000 0.915 58 L CB -1.558 40.536 42.059 0.058 0.000 1.834 58 L HN 0.876 nan 8.230 nan 0.000 0.943 59 G N -1.703 107.141 108.800 0.074 0.000 2.176 59 G HA2 -0.337 3.709 3.960 0.144 0.000 0.253 59 G HA3 -0.337 3.709 3.960 0.144 0.000 0.253 59 G C 0.782 175.714 174.900 0.053 0.000 0.979 59 G CA 0.436 45.570 45.100 0.056 0.000 0.641 59 G HN 0.477 nan 8.290 nan 0.000 0.530 60 K N 0.757 121.200 120.400 0.073 0.000 2.397 60 K HA 0.365 4.771 4.320 0.144 0.000 0.202 60 K C 1.569 178.162 176.600 -0.011 0.000 1.022 60 K CA 0.127 56.432 56.287 0.029 0.000 1.141 60 K CB 0.659 33.174 32.500 0.024 0.000 0.857 60 K HN 0.408 nan 8.250 nan 0.000 0.514 61 G N 0.944 109.761 108.800 0.030 0.000 2.559 61 G HA2 0.119 4.165 3.960 0.144 0.000 0.235 61 G HA3 0.119 4.165 3.960 0.144 0.000 0.235 61 G C 0.550 175.425 174.900 -0.042 0.000 1.266 61 G CA -0.325 44.764 45.100 -0.018 0.000 0.847 61 G HN 0.134 nan 8.290 nan 0.000 0.583 62 V N 0.575 120.447 119.914 -0.071 0.000 2.915 62 V HA 0.304 4.510 4.120 0.144 0.000 0.364 62 V C 1.590 177.656 176.094 -0.046 0.000 1.354 62 V CA -0.236 62.030 62.300 -0.056 0.000 1.213 62 V CB -0.489 31.290 31.823 -0.073 0.000 1.268 62 V HN 0.627 nan 8.190 nan 0.000 0.557 63 L N -0.330 120.877 121.223 -0.026 0.000 2.042 63 L HA -0.118 4.309 4.340 0.144 0.000 0.210 63 L C 2.677 179.535 176.870 -0.019 0.000 1.076 63 L CA 2.046 56.875 54.840 -0.019 0.000 0.749 63 L CB -0.572 41.491 42.059 0.006 0.000 0.893 63 L HN 0.350 nan 8.230 nan 0.000 0.432 64 K N 0.202 120.597 120.400 -0.008 0.000 2.026 64 K HA -0.141 4.266 4.320 0.144 0.000 0.208 64 K C 2.313 178.913 176.600 -0.001 0.000 1.048 64 K CA 1.409 57.697 56.287 0.001 0.000 0.929 64 K CB -0.346 32.160 32.500 0.010 0.000 0.713 64 K HN 0.280 nan 8.250 nan 0.000 0.439 65 A N 1.201 124.016 122.820 -0.009 0.000 1.883 65 A HA -0.143 4.263 4.320 0.144 0.000 0.217 65 A C 2.429 179.984 177.584 -0.049 0.000 1.186 65 A CA 1.584 53.614 52.037 -0.013 0.000 0.624 65 A CB -0.828 18.160 19.000 -0.020 0.000 0.822 65 A HN 0.078 nan 8.150 nan 0.000 0.444 66 V N 0.089 119.960 119.914 -0.072 0.000 2.287 66 V HA -0.269 3.937 4.120 0.144 0.000 0.248 66 V C 2.632 178.655 176.094 -0.118 0.000 1.053 66 V CA 2.527 64.756 62.300 -0.118 0.000 1.027 66 V CB -0.745 30.999 31.823 -0.131 0.000 0.646 66 V HN 0.731 nan 8.190 nan 0.000 0.447 67 E N 0.743 120.899 120.200 -0.073 0.000 2.110 67 E HA -0.190 4.247 4.350 0.144 0.000 0.193 67 E C 1.965 178.533 176.600 -0.053 0.000 0.988 67 E CA 1.387 57.755 56.400 -0.053 0.000 0.804 67 E CB -0.343 29.346 29.700 -0.020 0.000 0.745 67 E HN 0.582 nan 8.360 nan 0.000 0.458 68 N N 0.152 118.827 118.700 -0.042 0.000 2.104 68 N HA -0.140 4.686 4.740 0.144 0.000 0.190 68 N C 1.892 177.295 175.510 -0.178 0.000 1.024 68 N CA 1.428 54.442 53.050 -0.059 0.000 0.853 68 N CB -0.252 38.257 38.487 0.037 0.000 1.008 68 N HN 0.311 nan 8.380 nan 0.000 0.424 69 I N 1.134 121.608 120.570 -0.161 0.000 2.163 69 I HA -0.232 4.025 4.170 0.144 0.000 0.240 69 I C 1.706 177.742 176.117 -0.135 0.000 1.081 69 I CA 0.939 62.136 61.300 -0.173 0.000 1.353 69 I CB -0.294 37.616 38.000 -0.151 0.000 1.054 69 I HN 0.075 nan 8.210 nan 0.000 0.407 70 N N 0.516 119.141 118.700 -0.125 0.000 2.166 70 N HA -0.148 4.678 4.740 0.144 0.000 0.186 70 N C 2.041 177.529 175.510 -0.035 0.000 1.019 70 N CA 1.897 54.900 53.050 -0.078 0.000 0.856 70 N CB -0.266 38.163 38.487 -0.097 0.000 0.993 70 N HN 0.432 nan 8.380 nan 0.000 0.426 71 S N -1.647 114.025 115.700 -0.046 0.000 2.441 71 S HA 0.122 4.678 4.470 0.144 0.000 0.224 71 S C 1.665 176.247 174.600 -0.030 0.000 1.043 71 S CA 0.844 59.031 58.200 -0.021 0.000 0.948 71 S CB 0.171 63.367 63.200 -0.008 0.000 0.810 71 S HN 0.160 nan 8.310 nan 0.000 0.504 72 T N 1.421 115.927 114.554 -0.080 0.000 3.330 72 T HA 0.320 4.757 4.350 0.144 0.000 0.240 72 T C 1.390 175.977 174.700 -0.188 0.000 0.988 72 T CA 0.385 62.426 62.100 -0.098 0.000 1.253 72 T CB -0.775 68.054 68.868 -0.065 0.000 1.163 72 T HN 0.181 nan 8.240 nan 0.000 0.382 73 L N 2.216 123.190 121.223 -0.415 0.000 2.017 73 L HA 0.182 4.609 4.340 0.144 0.000 0.208 73 L C 2.387 179.173 176.870 -0.140 0.000 1.073 73 L CA 2.416 56.991 54.840 -0.443 0.000 0.745 73 L CB -1.250 40.396 42.059 -0.688 0.000 0.894 73 L HN 0.371 nan 8.230 nan 0.000 0.432 74 G N -0.475 108.255 108.800 -0.117 0.000 2.480 74 G HA2 -0.216 3.831 3.960 0.144 0.000 0.216 74 G HA3 -0.216 3.831 3.960 0.144 0.000 0.216 74 G C -0.553 174.342 174.900 -0.009 0.000 1.200 74 G CA 0.956 46.032 45.100 -0.041 0.000 0.782 74 G HN 0.380 nan 8.290 nan 0.000 0.554 75 P HA -0.044 nan 4.420 nan 0.000 0.215 75 P C 2.211 179.524 177.300 0.021 0.000 1.153 75 P CA 2.017 65.121 63.100 0.007 0.000 0.853 75 P CB -0.163 31.542 31.700 0.008 0.000 0.788 76 A N -0.720 122.133 122.820 0.055 0.000 1.902 76 A HA -0.183 4.224 4.320 0.144 0.000 0.217 76 A C 2.133 179.771 177.584 0.089 0.000 1.181 76 A CA 1.487 53.611 52.037 0.144 0.000 0.623 76 A CB -1.653 17.501 19.000 0.256 0.000 0.818 76 A HN 0.154 nan 8.150 nan 0.000 0.443 77 L N -0.163 121.109 121.223 0.083 0.000 2.046 77 L HA -0.078 4.348 4.340 0.144 0.000 0.208 77 L C 2.267 179.036 176.870 -0.167 0.000 1.077 77 L CA 1.638 56.406 54.840 -0.120 0.000 0.747 77 L CB -0.533 41.541 42.059 0.025 0.000 0.896 77 L HN 0.402 nan 8.230 nan 0.000 0.432 78 L N -0.905 120.276 121.223 -0.070 0.000 2.083 78 L HA -0.236 4.191 4.340 0.144 0.000 0.209 78 L C 2.617 179.443 176.870 -0.075 0.000 1.083 78 L CA 1.562 56.368 54.840 -0.057 0.000 0.752 78 L CB -0.559 41.489 42.059 -0.018 0.000 0.899 78 L HN 0.457 nan 8.230 nan 0.000 0.433 79 Q N 0.225 119.982 119.800 -0.071 0.000 2.291 79 Q HA -0.228 4.198 4.340 0.144 0.000 0.205 79 Q C 1.975 177.911 176.000 -0.106 0.000 0.970 79 Q CA 1.176 56.942 55.803 -0.062 0.000 0.876 79 Q CB 0.208 28.932 28.738 -0.024 0.000 0.935 79 Q HN 0.119 nan 8.270 nan 0.000 0.455 80 K N 0.792 121.066 120.400 -0.210 0.000 2.366 80 K HA -0.010 4.396 4.320 0.144 0.000 0.198 80 K C -0.324 176.159 176.600 -0.194 0.000 1.044 80 K CA 0.463 56.583 56.287 -0.278 0.000 0.973 80 K CB 0.280 32.385 32.500 -0.657 0.000 0.767 80 K HN 0.054 nan 8.250 nan 0.000 0.475 81 K N 0.642 120.950 120.400 -0.153 0.000 3.419 81 K HA -0.184 4.222 4.320 0.144 0.000 0.272 81 K C -1.032 175.509 176.600 -0.099 0.000 0.973 81 K CA 0.343 56.570 56.287 -0.100 0.000 0.749 81 K CB -1.756 30.703 32.500 -0.068 0.000 1.403 81 K HN 0.154 nan 8.250 nan 0.000 0.456 82 L N 0.180 121.331 121.223 -0.120 0.000 2.343 82 L HA 0.298 4.725 4.340 0.144 0.000 0.275 82 L C 1.011 177.843 176.870 -0.063 0.000 1.056 82 L CA -0.782 54.001 54.840 -0.095 0.000 0.804 82 L CB 1.716 43.702 42.059 -0.123 0.000 1.203 82 L HN 0.159 nan 8.230 nan 0.000 0.440 83 S N 0.762 116.435 115.700 -0.044 0.000 2.537 83 S HA 0.006 4.562 4.470 0.144 0.000 0.286 83 S C 0.964 175.544 174.600 -0.034 0.000 1.299 83 S CA -0.416 57.762 58.200 -0.036 0.000 1.067 83 S CB 1.019 64.203 63.200 -0.026 0.000 0.864 83 S HN 0.481 nan 8.310 nan 0.000 0.494 84 V N 5.417 125.303 119.914 -0.047 0.000 2.759 84 V HA -0.046 4.160 4.120 0.144 0.000 0.256 84 V C 2.227 178.293 176.094 -0.047 0.000 1.080 84 V CA 2.325 64.591 62.300 -0.057 0.000 1.101 84 V CB -0.864 30.904 31.823 -0.092 0.000 0.698 84 V HN 0.989 nan 8.190 nan 0.000 0.477 85 A N -1.025 121.767 122.820 -0.046 0.000 2.169 85 A HA -0.023 4.383 4.320 0.144 0.000 0.212 85 A C 1.409 179.050 177.584 0.094 0.000 1.153 85 A CA 0.892 52.927 52.037 -0.003 0.000 0.756 85 A CB -0.236 18.738 19.000 -0.043 0.000 0.813 85 A HN 0.525 nan 8.150 nan 0.000 0.471 86 D N -0.109 120.318 120.400 0.045 0.000 2.631 86 D HA 0.228 4.955 4.640 0.144 0.000 0.227 86 D C 1.183 177.509 176.300 0.044 0.000 1.146 86 D CA -0.152 53.873 54.000 0.041 0.000 1.009 86 D CB 0.498 41.309 40.800 0.018 0.000 1.057 86 D HN 0.281 nan 8.370 nan 0.000 0.509 87 Q N 1.489 121.325 119.800 0.061 0.000 2.112 87 Q HA -0.220 4.207 4.340 0.144 0.000 0.206 87 Q C 1.345 177.365 176.000 0.034 0.000 0.987 87 Q CA 1.790 57.622 55.803 0.049 0.000 0.858 87 Q CB 0.182 28.937 28.738 0.028 0.000 0.905 87 Q HN 0.515 nan 8.270 nan 0.000 0.420 88 E N -0.306 119.908 120.200 0.023 0.000 2.051 88 E HA -0.202 4.235 4.350 0.144 0.000 0.192 88 E C 1.938 178.563 176.600 0.040 0.000 0.991 88 E CA 1.195 57.609 56.400 0.024 0.000 0.799 88 E CB -0.148 29.560 29.700 0.013 0.000 0.748 88 E HN 0.279 nan 8.360 nan 0.000 0.449 89 K N 0.843 121.267 120.400 0.041 0.000 2.057 89 K HA -0.129 4.278 4.320 0.144 0.000 0.206 89 K C 2.106 178.760 176.600 0.089 0.000 1.050 89 K CA 0.939 57.259 56.287 0.055 0.000 0.935 89 K CB 0.079 32.599 32.500 0.032 0.000 0.715 89 K HN -0.056 nan 8.250 nan 0.000 0.439 90 V N 1.872 121.829 119.914 0.071 0.000 2.295 90 V HA -0.258 3.948 4.120 0.144 0.000 0.246 90 V C 1.750 177.931 176.094 0.145 0.000 1.049 90 V CA 2.090 64.449 62.300 0.099 0.000 1.024 90 V CB -0.446 31.410 31.823 0.055 0.000 0.648 90 V HN 0.381 nan 8.190 nan 0.000 0.447 91 D N -0.282 120.173 120.400 0.092 0.000 2.144 91 D HA -0.159 4.567 4.640 0.144 0.000 0.200 91 D C 2.154 178.501 176.300 0.078 0.000 0.978 91 D CA 1.306 55.351 54.000 0.075 0.000 0.833 91 D CB -0.167 40.657 40.800 0.041 0.000 0.961 91 D HN 0.437 nan 8.370 nan 0.000 0.470 92 K N 0.008 120.457 120.400 0.082 0.000 2.032 92 K HA -0.186 4.221 4.320 0.144 0.000 0.209 92 K C 2.154 178.808 176.600 0.089 0.000 1.048 92 K CA 0.891 57.219 56.287 0.069 0.000 0.927 92 K CB -0.342 32.199 32.500 0.067 0.000 0.712 92 K HN 0.036 nan 8.250 nan 0.000 0.441 93 F N 1.534 121.495 119.950 0.019 0.000 2.069 93 F HA -0.229 4.384 4.527 0.144 0.000 0.298 93 F C 2.001 177.830 175.800 0.047 0.000 1.113 93 F CA 1.915 59.931 58.000 0.027 0.000 1.214 93 F CB -0.208 38.804 39.000 0.020 0.000 0.978 93 F HN 0.019 nan 8.300 nan 0.000 0.474 94 M N -0.181 119.427 119.600 0.013 0.000 2.117 94 M HA -0.183 4.383 4.480 0.144 0.000 0.262 94 M C 2.301 178.567 176.300 -0.058 0.000 1.065 94 M CA 1.748 57.012 55.300 -0.060 0.000 1.114 94 M CB -0.626 32.028 32.600 0.091 0.000 1.361 94 M HN 0.224 nan 8.290 nan 0.000 0.408 95 I N 0.216 120.766 120.570 -0.032 0.000 2.226 95 I HA -0.279 3.977 4.170 0.144 0.000 0.245 95 I C 2.223 178.291 176.117 -0.081 0.000 1.100 95 I CA 1.494 62.773 61.300 -0.035 0.000 1.374 95 I CB -0.305 37.684 38.000 -0.017 0.000 1.057 95 I HN 0.337 nan 8.210 nan 0.000 0.413 96 E N 0.135 120.265 120.200 -0.117 0.000 2.152 96 E HA -0.202 4.235 4.350 0.144 0.000 0.192 96 E C 2.060 178.554 176.600 -0.177 0.000 0.983 96 E CA 0.763 57.087 56.400 -0.126 0.000 0.818 96 E CB -0.014 29.628 29.700 -0.098 0.000 0.758 96 E HN 0.289 nan 8.360 nan 0.000 0.467 97 L N 1.766 122.822 121.223 -0.278 0.000 2.056 97 L HA -0.169 4.258 4.340 0.144 0.000 0.207 97 L C 2.040 178.837 176.870 -0.122 0.000 1.078 97 L CA 1.803 56.514 54.840 -0.216 0.000 0.749 97 L CB -0.351 41.499 42.059 -0.349 0.000 0.901 97 L HN 0.077 nan 8.230 nan 0.000 0.433 98 D N -0.522 119.800 120.400 -0.129 0.000 2.104 98 D HA -0.194 4.532 4.640 0.144 0.000 0.194 98 D C 1.671 177.783 176.300 -0.313 0.000 0.994 98 D CA 1.662 55.402 54.000 -0.434 0.000 0.830 98 D CB -0.021 40.638 40.800 -0.236 0.000 0.959 98 D HN 0.528 nan 8.370 nan 0.000 0.452 99 G N 0.281 108.971 108.800 -0.184 0.000 2.189 99 G HA2 -0.273 3.774 3.960 0.144 0.000 0.267 99 G HA3 -0.273 3.774 3.960 0.144 0.000 0.267 99 G C 0.560 175.388 174.900 -0.119 0.000 0.975 99 G CA 1.314 46.331 45.100 -0.138 0.000 0.644 99 G HN 0.763 nan 8.290 nan 0.000 0.537 100 T N -3.199 111.278 114.554 -0.128 0.000 2.918 100 T HA 0.700 5.137 4.350 0.144 0.000 0.286 100 T C 0.826 175.484 174.700 -0.070 0.000 1.026 100 T CA 0.325 62.367 62.100 -0.098 0.000 1.031 100 T CB 2.505 71.306 68.868 -0.111 0.000 1.046 100 T HN 0.121 nan 8.240 nan 0.000 0.479 101 E N 1.099 121.268 120.200 -0.051 0.000 2.153 101 E HA -0.168 4.269 4.350 0.144 0.000 0.194 101 E C 1.221 177.806 176.600 -0.026 0.000 0.988 101 E CA 1.408 57.788 56.400 -0.032 0.000 0.811 101 E CB 0.047 29.734 29.700 -0.021 0.000 0.746 101 E HN 0.763 nan 8.360 nan 0.000 0.466 102 N N -0.191 118.489 118.700 -0.033 0.000 2.234 102 N HA 0.017 4.843 4.740 0.144 0.000 0.227 102 N C -0.698 174.794 175.510 -0.030 0.000 1.151 102 N CA 0.041 53.076 53.050 -0.025 0.000 0.865 102 N CB 0.348 38.820 38.487 -0.025 0.000 1.066 102 N HN -0.009 nan 8.380 nan 0.000 0.515 103 K N -0.249 120.125 120.400 -0.043 0.000 3.069 103 K HA -0.175 4.231 4.320 0.144 0.000 0.267 103 K C 0.311 176.879 176.600 -0.054 0.000 1.082 103 K CA 0.921 57.182 56.287 -0.043 0.000 0.782 103 K CB -2.104 30.392 32.500 -0.007 0.000 1.230 103 K HN 0.551 nan 8.250 nan 0.000 0.488 104 S N -0.644 115.008 115.700 -0.079 0.000 2.593 104 S HA -0.013 4.544 4.470 0.144 0.000 0.217 104 S C 1.539 176.068 174.600 -0.118 0.000 0.966 104 S CA 0.525 58.680 58.200 -0.075 0.000 0.914 104 S CB 0.415 63.576 63.200 -0.065 0.000 0.776 104 S HN 0.450 nan 8.310 nan 0.000 0.523 105 K N 0.854 121.119 120.400 -0.224 0.000 2.021 105 K HA 0.151 4.557 4.320 0.144 0.000 0.205 105 K C 1.139 177.562 176.600 -0.296 0.000 1.047 105 K CA 1.202 57.269 56.287 -0.366 0.000 0.943 105 K CB -0.165 31.941 32.500 -0.657 0.000 0.725 105 K HN 0.498 nan 8.250 nan 0.000 0.439 106 F N -0.040 119.887 119.950 -0.039 0.000 2.656 106 F HA 0.285 4.898 4.527 0.143 0.000 0.291 106 F C 0.686 176.464 175.800 -0.036 0.000 1.122 106 F CA -0.012 57.966 58.000 -0.037 0.000 1.427 106 F CB 1.217 40.193 39.000 -0.040 0.000 1.125 106 F HN 0.225 nan 8.300 nan 0.000 0.583 107 G N 0.571 109.438 108.800 0.112 0.000 3.069 107 G HA2 0.080 4.127 3.960 0.144 0.000 0.686 107 G HA3 0.080 4.127 3.960 0.144 0.000 0.686 107 G C 0.371 175.302 174.900 0.051 0.000 1.161 107 G CA -0.653 44.480 45.100 0.056 0.000 0.804 107 G HN 0.307 nan 8.290 nan 0.000 0.608 108 A N 2.084 124.915 122.820 0.019 0.000 1.978 108 A HA -0.098 4.309 4.320 0.144 0.000 0.220 108 A C 2.343 179.927 177.584 0.000 0.000 1.170 108 A CA 2.370 54.413 52.037 0.010 0.000 0.636 108 A CB -0.426 18.574 19.000 -0.000 0.000 0.810 108 A HN 1.587 nan 8.150 nan 0.000 0.448 109 N N 0.987 119.683 118.700 -0.006 0.000 2.188 109 N HA -0.019 4.807 4.740 0.144 0.000 0.184 109 N C 1.635 177.129 175.510 -0.025 0.000 1.018 109 N CA 1.731 54.767 53.050 -0.023 0.000 0.858 109 N CB -0.917 37.552 38.487 -0.030 0.000 0.989 109 N HN 0.370 nan 8.380 nan 0.000 0.426 110 A N 1.500 124.316 122.820 -0.006 0.000 1.877 110 A HA 0.034 4.440 4.320 0.144 0.000 0.216 110 A C 2.427 180.000 177.584 -0.018 0.000 1.186 110 A CA 1.089 53.116 52.037 -0.017 0.000 0.620 110 A CB -0.780 18.227 19.000 0.013 0.000 0.822 110 A HN 0.264 nan 8.150 nan 0.000 0.443 111 I N -0.925 119.656 120.570 0.018 0.000 2.202 111 I HA -0.215 4.042 4.170 0.144 0.000 0.242 111 I C 2.439 178.547 176.117 -0.015 0.000 1.091 111 I CA 1.189 62.501 61.300 0.019 0.000 1.368 111 I CB -0.249 37.785 38.000 0.056 0.000 1.058 111 I HN 0.385 nan 8.210 nan 0.000 0.410 112 L N 1.153 122.358 121.223 -0.031 0.000 2.046 112 L HA -0.090 4.337 4.340 0.144 0.000 0.208 112 L C 2.358 179.172 176.870 -0.094 0.000 1.077 112 L CA 2.204 57.003 54.840 -0.069 0.000 0.747 112 L CB -1.230 40.784 42.059 -0.074 0.000 0.896 112 L HN 0.202 nan 8.230 nan 0.000 0.432 113 G N -0.981 107.774 108.800 -0.076 0.000 2.476 113 G HA2 -0.244 3.802 3.960 0.144 0.000 0.218 113 G HA3 -0.244 3.802 3.960 0.144 0.000 0.218 113 G C 1.524 176.385 174.900 -0.065 0.000 1.164 113 G CA 1.282 46.336 45.100 -0.077 0.000 0.768 113 G HN 0.346 nan 8.290 nan 0.000 0.560 114 V N 0.602 120.487 119.914 -0.049 0.000 2.295 114 V HA -0.181 4.026 4.120 0.144 0.000 0.246 114 V C 2.992 179.071 176.094 -0.026 0.000 1.049 114 V CA 2.214 64.498 62.300 -0.027 0.000 1.024 114 V CB -0.639 31.173 31.823 -0.018 0.000 0.648 114 V HN 0.471 nan 8.190 nan 0.000 0.447 115 S N -0.387 115.290 115.700 -0.038 0.000 2.374 115 S HA -0.198 4.358 4.470 0.144 0.000 0.227 115 S C 1.924 176.474 174.600 -0.083 0.000 1.037 115 S CA 1.921 60.095 58.200 -0.043 0.000 1.024 115 S CB -0.357 62.811 63.200 -0.053 0.000 0.861 115 S HN 0.487 nan 8.310 nan 0.000 0.456 116 L N 0.782 121.903 121.223 -0.171 0.000 2.027 116 L HA -0.066 4.360 4.340 0.144 0.000 0.206 116 L C 2.945 179.774 176.870 -0.068 0.000 1.074 116 L CA 1.301 55.969 54.840 -0.287 0.000 0.745 116 L CB -0.740 41.069 42.059 -0.417 0.000 0.898 116 L HN 0.396 nan 8.230 nan 0.000 0.433 117 A N -0.355 122.451 122.820 -0.022 0.000 1.902 117 A HA -0.151 4.256 4.320 0.144 0.000 0.217 117 A C 2.347 179.955 177.584 0.040 0.000 1.181 117 A CA 1.734 53.803 52.037 0.052 0.000 0.623 117 A CB -0.856 18.179 19.000 0.057 0.000 0.818 117 A HN 0.192 nan 8.150 nan 0.000 0.443 118 V N -1.032 118.890 119.914 0.014 0.000 2.287 118 V HA -0.335 3.872 4.120 0.144 0.000 0.248 118 V C 2.681 178.775 176.094 -0.000 0.000 1.053 118 V CA 2.014 64.311 62.300 -0.004 0.000 1.027 118 V CB -1.132 30.698 31.823 0.012 0.000 0.646 118 V HN 0.794 nan 8.190 nan 0.000 0.447 119 C N 0.143 119.488 119.300 0.075 0.000 2.413 119 C HA -0.205 4.342 4.460 0.144 0.000 0.276 119 C C 2.865 177.938 174.990 0.137 0.000 1.236 119 C CA 1.609 60.742 59.018 0.192 0.000 1.735 119 C CB -1.034 26.891 27.740 0.309 0.000 2.031 119 C HN 0.564 nan 8.230 nan 0.000 0.474 120 K N 0.470 120.927 120.400 0.096 0.000 2.057 120 K HA -0.109 4.298 4.320 0.144 0.000 0.207 120 K C 2.263 178.587 176.600 -0.460 0.000 1.049 120 K CA 1.623 57.908 56.287 -0.004 0.000 0.931 120 K CB -0.374 32.238 32.500 0.187 0.000 0.714 120 K HN 0.570 nan 8.250 nan 0.000 0.440 121 A N 1.195 123.604 122.820 -0.684 0.000 1.930 121 A HA -0.070 4.337 4.320 0.144 0.000 0.217 121 A C 2.396 179.584 177.584 -0.659 0.000 1.175 121 A CA 1.807 53.146 52.037 -1.164 0.000 0.627 121 A CB -1.034 17.587 19.000 -0.632 0.000 0.815 121 A HN 0.429 nan 8.150 nan 0.000 0.443 122 G N -0.372 108.180 108.800 -0.412 0.000 2.418 122 G HA2 0.006 4.052 3.960 0.144 0.000 0.217 122 G HA3 0.006 4.052 3.960 0.144 0.000 0.217 122 G C 1.765 176.228 174.900 -0.728 0.000 1.158 122 G CA 1.424 46.261 45.100 -0.439 0.000 0.771 122 G HN 0.766 nan 8.290 nan 0.000 0.545 123 A N 1.333 123.716 122.820 -0.729 0.000 1.883 123 A HA 0.153 4.560 4.320 0.144 0.000 0.217 123 A C 2.842 180.215 177.584 -0.353 0.000 1.186 123 A CA 2.589 54.301 52.037 -0.542 0.000 0.624 123 A CB -0.939 17.915 19.000 -0.243 0.000 0.822 123 A HN 0.865 nan 8.150 nan 0.000 0.444 124 A N -0.552 122.064 122.820 -0.340 0.000 1.902 124 A HA -0.188 4.219 4.320 0.144 0.000 0.217 124 A C 2.029 179.513 177.584 -0.167 0.000 1.181 124 A CA 1.877 53.798 52.037 -0.195 0.000 0.623 124 A CB -0.579 18.338 19.000 -0.138 0.000 0.818 124 A HN 0.705 nan 8.150 nan 0.000 0.443 125 E N 0.011 120.069 120.200 -0.236 0.000 2.085 125 E HA -0.223 4.213 4.350 0.144 0.000 0.194 125 E C 1.736 178.253 176.600 -0.138 0.000 0.994 125 E CA 1.538 57.842 56.400 -0.160 0.000 0.801 125 E CB -0.111 29.488 29.700 -0.170 0.000 0.743 125 E HN 0.611 nan 8.360 nan 0.000 0.453 126 K N -0.874 119.413 120.400 -0.189 0.000 2.432 126 K HA 0.035 4.441 4.320 0.144 0.000 0.196 126 K C 0.939 177.476 176.600 -0.105 0.000 1.038 126 K CA 0.472 56.674 56.287 -0.142 0.000 0.986 126 K CB 0.215 32.612 32.500 -0.172 0.000 0.782 126 K HN 0.331 nan 8.250 nan 0.000 0.485 127 G N 1.679 110.415 108.800 -0.107 0.000 2.221 127 G HA2 -0.241 3.806 3.960 0.144 0.000 0.265 127 G HA3 -0.241 3.806 3.960 0.144 0.000 0.265 127 G C 0.009 174.859 174.900 -0.083 0.000 1.041 127 G CA 0.470 45.525 45.100 -0.075 0.000 0.807 127 G HN 0.255 nan 8.290 nan 0.000 0.502 128 V N -3.803 116.039 119.914 -0.119 0.000 2.914 128 V HA 0.930 5.137 4.120 0.144 0.000 0.314 128 V C -2.087 173.883 176.094 -0.207 0.000 1.084 128 V CA -2.976 59.240 62.300 -0.139 0.000 0.963 128 V CB 2.032 33.787 31.823 -0.113 0.000 1.025 128 V HN 0.039 nan 8.190 nan 0.000 0.432 129 P HA 0.141 nan 4.420 nan 0.000 0.268 129 P C 0.720 177.729 177.300 -0.485 0.000 1.208 129 P CA -0.236 62.549 63.100 -0.526 0.000 0.777 129 P CB 0.578 31.598 31.700 -1.133 0.000 0.875 130 L N 3.673 124.699 121.223 -0.328 0.000 2.043 130 L HA -0.240 4.186 4.340 0.144 0.000 0.212 130 L C 2.145 178.911 176.870 -0.172 0.000 1.075 130 L CA 1.966 56.706 54.840 -0.167 0.000 0.752 130 L CB -1.663 40.332 42.059 -0.106 0.000 0.891 130 L HN 0.501 nan 8.230 nan 0.000 0.432 131 Y N -1.471 118.778 120.300 -0.087 0.000 2.274 131 Y HA -0.157 4.479 4.550 0.143 0.000 0.290 131 Y C 2.602 178.469 175.900 -0.056 0.000 1.145 131 Y CA 1.316 59.355 58.100 -0.101 0.000 1.203 131 Y CB -1.120 37.281 38.460 -0.099 0.000 0.984 131 Y HN 0.126 nan 8.280 nan 0.000 0.533 132 R N 0.154 120.532 120.500 -0.202 0.000 2.073 132 R HA -0.144 4.283 4.340 0.144 0.000 0.229 132 R C 2.175 178.474 176.300 -0.002 0.000 1.120 132 R CA 1.840 57.909 56.100 -0.051 0.000 0.967 132 R CB -1.207 29.013 30.300 -0.134 0.000 0.862 132 R HN 0.575 nan 8.270 nan 0.000 0.436 133 H N 0.053 119.043 119.070 -0.134 0.000 2.353 133 H HA 0.005 4.648 4.556 0.145 0.000 0.300 133 H C 1.772 177.069 175.328 -0.051 0.000 1.090 133 H CA 2.270 58.265 56.048 -0.089 0.000 1.327 133 H CB -0.237 29.464 29.762 -0.103 0.000 1.383 133 H HN 0.252 nan 8.280 nan 0.000 0.508 134 I N 0.034 120.532 120.570 -0.120 0.000 2.179 134 I HA -0.280 3.977 4.170 0.144 0.000 0.242 134 I C 2.719 178.779 176.117 -0.095 0.000 1.088 134 I CA 1.116 62.328 61.300 -0.147 0.000 1.357 134 I CB -0.520 37.413 38.000 -0.112 0.000 1.051 134 I HN 0.406 nan 8.210 nan 0.000 0.409 135 A N 0.531 123.328 122.820 -0.038 0.000 1.908 135 A HA -0.252 4.155 4.320 0.144 0.000 0.218 135 A C 1.948 179.514 177.584 -0.030 0.000 1.181 135 A CA 2.138 54.165 52.037 -0.016 0.000 0.627 135 A CB -0.629 18.385 19.000 0.024 0.000 0.818 135 A HN 0.351 nan 8.150 nan 0.000 0.445 136 D N 0.180 120.559 120.400 -0.035 0.000 2.104 136 D HA -0.144 4.582 4.640 0.144 0.000 0.194 136 D C 1.901 178.163 176.300 -0.064 0.000 0.994 136 D CA 1.237 55.219 54.000 -0.030 0.000 0.830 136 D CB -0.456 40.348 40.800 0.008 0.000 0.959 136 D HN 0.458 nan 8.370 nan 0.000 0.452 137 L N 0.346 121.486 121.223 -0.138 0.000 2.131 137 L HA -0.108 4.318 4.340 0.144 0.000 0.210 137 L C 2.164 178.988 176.870 -0.077 0.000 1.092 137 L CA 1.030 55.786 54.840 -0.140 0.000 0.759 137 L CB -0.283 41.635 42.059 -0.235 0.000 0.903 137 L HN -0.023 nan 8.230 nan 0.000 0.435 138 A N -0.521 122.262 122.820 -0.062 0.000 2.251 138 A HA 0.320 4.726 4.320 0.144 0.000 0.209 138 A C 1.649 179.217 177.584 -0.027 0.000 1.187 138 A CA 0.561 52.576 52.037 -0.037 0.000 0.823 138 A CB -0.379 18.603 19.000 -0.029 0.000 0.846 138 A HN 0.465 nan 8.150 nan 0.000 0.486 139 G N 0.017 108.801 108.800 -0.026 0.000 2.249 139 G HA2 -0.235 3.811 3.960 0.144 0.000 0.273 139 G HA3 -0.235 3.811 3.960 0.144 0.000 0.273 139 G C -0.413 174.480 174.900 -0.012 0.000 1.036 139 G CA 0.247 45.337 45.100 -0.017 0.000 0.824 139 G HN 0.445 nan 8.290 nan 0.000 0.504 140 N N 0.252 118.946 118.700 -0.010 0.000 2.444 140 N HA 0.450 5.276 4.740 0.144 0.000 0.262 140 N C -0.878 174.634 175.510 0.004 0.000 0.974 140 N CA -1.810 51.238 53.050 -0.004 0.000 0.933 140 N CB 2.132 40.617 38.487 -0.004 0.000 1.137 140 N HN 0.103 nan 8.380 nan 0.000 0.498 141 P HA 0.041 nan 4.420 nan 0.000 0.227 141 P C -0.479 176.832 177.300 0.018 0.000 1.161 141 P CA 0.944 64.051 63.100 0.011 0.000 0.788 141 P CB 0.743 32.447 31.700 0.008 0.000 0.822 142 D N -0.098 120.312 120.400 0.016 0.000 2.449 142 D HA 0.534 5.260 4.640 0.144 0.000 0.250 142 D C 0.063 176.375 176.300 0.020 0.000 1.050 142 D CA -0.434 53.577 54.000 0.018 0.000 1.024 142 D CB 1.487 42.294 40.800 0.010 0.000 1.218 142 D HN -0.059 nan 8.370 nan 0.000 0.566 143 L N 0.424 121.656 121.223 0.014 0.000 2.422 143 L HA 0.521 4.948 4.340 0.144 0.000 0.264 143 L C -0.938 175.918 176.870 -0.023 0.000 0.984 143 L CA -0.834 54.004 54.840 -0.003 0.000 0.819 143 L CB 2.298 44.355 42.059 -0.004 0.000 1.330 143 L HN 0.112 nan 8.230 nan 0.000 0.410 144 I N 3.594 124.142 120.570 -0.037 0.000 2.499 144 I HA 0.309 4.566 4.170 0.144 0.000 0.288 144 I C -0.515 175.579 176.117 -0.038 0.000 1.048 144 I CA -0.536 60.747 61.300 -0.027 0.000 1.062 144 I CB 2.379 40.364 38.000 -0.024 0.000 1.238 144 I HN 0.359 nan 8.210 nan 0.000 0.426 145 L N 7.782 129.011 121.223 0.010 0.000 2.360 145 L HA 0.322 4.748 4.340 0.144 0.000 0.276 145 L C -1.922 175.021 176.870 0.121 0.000 1.121 145 L CA -1.161 53.713 54.840 0.055 0.000 0.845 145 L CB 0.501 42.684 42.059 0.207 0.000 1.143 145 L HN 0.252 nan 8.230 nan 0.000 0.452 146 P HA 0.137 nan 4.420 nan 0.000 0.276 146 P C -0.441 177.013 177.300 0.258 0.000 1.244 146 P CA -0.479 62.682 63.100 0.101 0.000 0.801 146 P CB 1.279 33.024 31.700 0.074 0.000 1.006 147 V N 4.109 124.052 119.914 0.048 0.000 2.555 147 V HA 0.161 4.368 4.120 0.144 0.000 0.286 147 V C -1.623 174.504 176.094 0.055 0.000 1.044 147 V CA -1.212 61.132 62.300 0.074 0.000 1.026 147 V CB 0.379 32.118 31.823 -0.139 0.000 0.981 147 V HN 0.620 nan 8.190 nan 0.000 0.480 148 P HA 0.415 nan 4.420 nan 0.000 0.284 148 P C -1.076 175.883 177.300 -0.567 0.000 1.253 148 P CA -0.552 62.373 63.100 -0.293 0.000 0.800 148 P CB 1.515 32.850 31.700 -0.608 0.000 0.961 149 A N 3.706 126.239 122.820 -0.478 0.000 2.293 149 A HA 0.599 5.006 4.320 0.144 0.000 0.312 149 A C -0.941 176.464 177.584 -0.298 0.000 1.309 149 A CA -0.560 51.277 52.037 -0.334 0.000 0.839 149 A CB -0.271 18.630 19.000 -0.165 0.000 1.155 149 A HN 0.340 nan 8.150 nan 0.000 0.501 150 F N 2.037 121.960 119.950 -0.044 0.000 2.391 150 F HA 0.284 4.900 4.527 0.150 0.000 0.359 150 F C 0.818 176.628 175.800 0.017 0.000 1.122 150 F CA -0.699 57.280 58.000 -0.034 0.000 1.120 150 F CB 1.178 40.107 39.000 -0.118 0.000 1.142 150 F HN 0.615 nan 8.300 nan 0.000 0.483 151 N N 3.196 122.024 118.700 0.212 0.000 2.605 151 N HA 0.096 4.922 4.740 0.144 0.000 0.258 151 N C 0.624 176.245 175.510 0.184 0.000 1.156 151 N CA -0.145 53.014 53.050 0.182 0.000 1.008 151 N CB 0.636 39.228 38.487 0.175 0.000 1.354 151 N HN 0.497 nan 8.380 nan 0.000 0.509 152 V N 0.782 120.818 119.914 0.204 0.000 3.307 152 V HA 0.394 4.601 4.120 0.144 0.000 0.253 152 V C 0.598 176.813 176.094 0.202 0.000 1.149 152 V CA 0.483 62.910 62.300 0.213 0.000 1.112 152 V CB -0.036 31.951 31.823 0.273 0.000 0.777 152 V HN 0.280 nan 8.190 nan 0.000 0.464 153 I N 2.339 123.029 120.570 0.201 0.000 2.465 153 I HA 0.501 4.757 4.170 0.144 0.000 0.291 153 I C -1.095 175.165 176.117 0.237 0.000 1.014 153 I CA -0.402 60.988 61.300 0.151 0.000 1.093 153 I CB 1.447 39.428 38.000 -0.031 0.000 1.267 153 I HN 0.380 nan 8.210 nan 0.000 0.431 154 N N 3.312 122.116 118.700 0.174 0.000 2.314 154 N HA 0.754 5.581 4.740 0.144 0.000 0.294 154 N C -0.041 175.569 175.510 0.167 0.000 1.029 154 N CA -0.578 52.587 53.050 0.193 0.000 0.845 154 N CB 2.953 41.523 38.487 0.137 0.000 1.321 154 N HN 0.793 nan 8.380 nan 0.000 0.481 155 G N -0.101 108.830 108.800 0.218 0.000 3.183 155 G HA2 0.815 4.861 3.960 0.144 0.000 0.247 155 G HA3 0.815 4.861 3.960 0.144 0.000 0.247 155 G C -0.118 174.894 174.900 0.187 0.000 1.211 155 G CA -0.246 44.963 45.100 0.182 0.000 0.835 155 G HN 0.810 nan 8.290 nan 0.000 0.604 156 G N -1.087 107.847 108.800 0.224 0.000 2.693 156 G HA2 0.074 4.121 3.960 0.144 0.000 0.226 156 G HA3 0.074 4.121 3.960 0.144 0.000 0.226 156 G C 1.336 176.368 174.900 0.219 0.000 1.354 156 G CA 0.823 46.119 45.100 0.326 0.000 0.873 156 G HN 1.891 nan 8.290 nan 0.000 0.562 157 S N -1.030 114.800 115.700 0.216 0.000 2.419 157 S HA -0.101 4.455 4.470 0.144 0.000 0.233 157 S C 1.405 175.846 174.600 -0.264 0.000 1.016 157 S CA 1.974 60.163 58.200 -0.018 0.000 0.974 157 S CB -0.208 62.831 63.200 -0.269 0.000 0.786 157 S HN 0.764 nan 8.310 nan 0.000 0.492 158 H N 1.160 120.302 119.070 0.121 0.000 2.549 158 H HA 0.636 5.272 4.556 0.133 0.000 0.279 158 H C 0.508 175.869 175.328 0.057 0.000 1.018 158 H CA 0.239 56.333 56.048 0.076 0.000 1.175 158 H CB -0.072 29.730 29.762 0.066 0.000 1.485 158 H HN 0.501 nan 8.280 nan 0.000 0.543 159 A N 0.197 123.079 122.820 0.104 0.000 2.337 159 A HA 0.569 4.976 4.320 0.144 0.000 0.329 159 A C 1.380 178.970 177.584 0.010 0.000 1.146 159 A CA -0.184 51.893 52.037 0.066 0.000 0.800 159 A CB 0.961 20.003 19.000 0.070 0.000 1.220 159 A HN 0.285 nan 8.150 nan 0.000 0.472 160 G N 1.232 110.035 108.800 0.005 0.000 3.088 160 G HA2 0.105 4.152 3.960 0.144 0.000 0.212 160 G HA3 0.105 4.152 3.960 0.144 0.000 0.212 160 G C 0.404 175.278 174.900 -0.044 0.000 1.173 160 G CA 0.212 45.300 45.100 -0.021 0.000 0.779 160 G HN 0.848 nan 8.290 nan 0.000 0.540 161 N N -0.443 118.227 118.700 -0.050 0.000 2.327 161 N HA 0.216 5.042 4.740 0.144 0.000 0.257 161 N C 0.863 176.313 175.510 -0.100 0.000 1.281 161 N CA -0.621 52.386 53.050 -0.073 0.000 0.942 161 N CB 0.636 39.075 38.487 -0.081 0.000 1.199 161 N HN -0.311 nan 8.380 nan 0.000 0.532 162 K N -0.886 119.454 120.400 -0.100 0.000 2.361 162 K HA 0.156 4.562 4.320 0.144 0.000 0.196 162 K C 0.017 176.553 176.600 -0.106 0.000 1.039 162 K CA -0.242 55.972 56.287 -0.122 0.000 1.001 162 K CB -0.736 31.712 32.500 -0.087 0.000 0.795 162 K HN 0.551 nan 8.250 nan 0.000 0.495 163 L N 1.452 122.639 121.223 -0.060 0.000 2.660 163 L HA -0.094 4.333 4.340 0.144 0.000 0.272 163 L C 1.087 178.002 176.870 0.074 0.000 1.194 163 L CA 0.171 55.014 54.840 0.005 0.000 0.945 163 L CB 0.494 42.553 42.059 0.000 0.000 1.212 163 L HN 0.187 nan 8.230 nan 0.000 0.490 164 A N 6.131 129.018 122.820 0.111 0.000 1.935 164 A HA 0.111 4.518 4.320 0.144 0.000 0.214 164 A C 1.165 178.966 177.584 0.362 0.000 1.178 164 A CA 0.592 52.773 52.037 0.241 0.000 0.640 164 A CB -0.214 18.800 19.000 0.024 0.000 0.825 164 A HN 0.720 nan 8.150 nan 0.000 0.447 165 M N -0.239 119.535 119.600 0.289 0.000 2.242 165 M HA 0.144 4.711 4.480 0.144 0.000 0.344 165 M C 1.126 177.562 176.300 0.227 0.000 1.140 165 M CA -0.051 55.403 55.300 0.258 0.000 1.160 165 M CB 1.097 33.763 32.600 0.111 0.000 1.491 165 M HN 0.477 nan 8.290 nan 0.000 0.459 166 Q N 1.480 121.346 119.800 0.110 0.000 2.134 166 Q HA 0.033 4.459 4.340 0.144 0.000 0.195 166 Q C -0.467 175.598 176.000 0.110 0.000 0.958 166 Q CA 1.053 56.936 55.803 0.134 0.000 0.840 166 Q CB 0.660 29.461 28.738 0.106 0.000 0.918 166 Q HN 0.678 nan 8.270 nan 0.000 0.467 167 E N -0.214 119.954 120.200 -0.054 0.000 2.246 167 E HA 0.310 4.747 4.350 0.144 0.000 0.266 167 E C -1.650 174.815 176.600 -0.226 0.000 0.880 167 E CA -0.437 55.958 56.400 -0.009 0.000 0.762 167 E CB 1.616 31.323 29.700 0.012 0.000 1.180 167 E HN 0.047 nan 8.360 nan 0.000 0.416 168 F N 2.837 122.793 119.950 0.010 0.000 2.403 168 F HA 0.430 5.052 4.527 0.159 0.000 0.355 168 F C 0.024 175.832 175.800 0.013 0.000 1.119 168 F CA -0.495 57.491 58.000 -0.023 0.000 1.007 168 F CB 0.922 39.891 39.000 -0.052 0.000 1.194 168 F HN 0.210 nan 8.300 nan 0.000 0.443 169 M N 4.986 124.651 119.600 0.108 0.000 2.508 169 M HA 0.600 5.167 4.480 0.144 0.000 0.327 169 M C -0.518 175.833 176.300 0.085 0.000 1.160 169 M CA -0.912 54.446 55.300 0.098 0.000 0.980 169 M CB 2.534 35.152 32.600 0.030 0.000 1.693 169 M HN 0.475 nan 8.290 nan 0.000 0.452 170 I N 0.468 121.114 120.570 0.127 0.000 2.377 170 I HA 0.632 4.888 4.170 0.144 0.000 0.293 170 I C -1.519 174.650 176.117 0.087 0.000 0.987 170 I CA -0.957 60.410 61.300 0.111 0.000 1.185 170 I CB 1.089 39.170 38.000 0.135 0.000 1.341 170 I HN 0.436 nan 8.210 nan 0.000 0.455 171 L N 7.605 128.816 121.223 -0.020 0.000 2.342 171 L HA 0.507 4.934 4.340 0.144 0.000 0.276 171 L C -2.349 174.472 176.870 -0.082 0.000 0.997 171 L CA -1.333 53.431 54.840 -0.127 0.000 0.838 171 L CB 1.638 43.501 42.059 -0.326 0.000 1.224 171 L HN 0.448 nan 8.230 nan 0.000 0.416 172 P HA 0.069 nan 4.420 nan 0.000 0.225 172 P C 1.220 178.551 177.300 0.051 0.000 1.813 172 P CA -0.193 62.900 63.100 -0.012 0.000 1.013 172 P CB 0.193 31.864 31.700 -0.048 0.000 1.961 173 V N -0.898 119.009 119.914 -0.011 0.000 2.720 173 V HA -0.065 4.141 4.120 0.144 0.000 0.256 173 V C 1.854 178.023 176.094 0.124 0.000 1.082 173 V CA 2.169 64.478 62.300 0.016 0.000 1.101 173 V CB -1.588 30.202 31.823 -0.055 0.000 0.693 173 V HN 0.323 nan 8.190 nan 0.000 0.479 174 G N -0.295 108.565 108.800 0.100 0.000 3.042 174 G HA2 0.442 4.489 3.960 0.144 0.000 0.212 174 G HA3 0.442 4.489 3.960 0.144 0.000 0.212 174 G C 0.728 175.688 174.900 0.100 0.000 1.166 174 G CA 0.356 45.518 45.100 0.104 0.000 0.767 174 G HN 0.930 nan 8.290 nan 0.000 0.546 175 A N 0.728 123.606 122.820 0.097 0.000 2.507 175 A HA 0.420 4.827 4.320 0.144 0.000 0.235 175 A C 1.839 179.421 177.584 -0.003 0.000 1.070 175 A CA 0.681 52.694 52.037 -0.040 0.000 0.768 175 A CB 0.400 19.254 19.000 -0.243 0.000 1.011 175 A HN 0.716 nan 8.150 nan 0.000 0.502 176 S N 0.157 115.793 115.700 -0.107 0.000 2.527 176 S HA 0.260 4.816 4.470 0.144 0.000 0.222 176 S C 0.583 175.105 174.600 -0.130 0.000 0.985 176 S CA 0.647 58.819 58.200 -0.047 0.000 0.921 176 S CB -0.658 62.523 63.200 -0.032 0.000 0.772 176 S HN 2.038 nan 8.310 nan 0.000 0.529 177 S N -1.130 114.289 115.700 -0.468 0.000 2.615 177 S HA 0.518 5.075 4.470 0.144 0.000 0.268 177 S C -0.101 173.889 174.600 -1.018 0.000 1.146 177 S CA -0.711 57.159 58.200 -0.550 0.000 0.818 177 S CB -0.157 62.912 63.200 -0.218 0.000 1.111 177 S HN 0.031 nan 8.310 nan 0.000 0.465 178 F N 1.888 121.396 119.950 -0.736 0.000 2.146 178 F HA 0.092 4.701 4.527 0.137 0.000 0.298 178 F C 2.490 178.125 175.800 -0.274 0.000 1.096 178 F CA 2.155 59.880 58.000 -0.459 0.000 1.275 178 F CB -0.173 38.771 39.000 -0.094 0.000 1.008 178 F HN 0.836 nan 8.300 nan 0.000 0.480 179 K N 0.140 120.475 120.400 -0.108 0.000 2.044 179 K HA -0.228 4.179 4.320 0.144 0.000 0.210 179 K C 1.916 178.378 176.600 -0.231 0.000 1.049 179 K CA 1.925 58.149 56.287 -0.105 0.000 0.927 179 K CB -0.209 32.271 32.500 -0.034 0.000 0.713 179 K HN 0.201 nan 8.250 nan 0.000 0.443 180 E N 0.120 120.148 120.200 -0.287 0.000 2.152 180 E HA -0.108 4.329 4.350 0.144 0.000 0.192 180 E C 1.922 178.295 176.600 -0.378 0.000 0.983 180 E CA 0.961 57.188 56.400 -0.289 0.000 0.818 180 E CB -0.145 29.408 29.700 -0.245 0.000 0.758 180 E HN 0.460 nan 8.360 nan 0.000 0.467 181 A N 1.217 123.725 122.820 -0.520 0.000 1.933 181 A HA -0.169 4.237 4.320 0.144 0.000 0.218 181 A C 2.153 179.503 177.584 -0.390 0.000 1.175 181 A CA 1.332 53.088 52.037 -0.469 0.000 0.628 181 A CB -0.301 18.364 19.000 -0.558 0.000 0.814 181 A HN 0.107 nan 8.150 nan 0.000 0.444 182 M N -0.808 118.511 119.600 -0.468 0.000 2.132 182 M HA -0.079 4.487 4.480 0.144 0.000 0.263 182 M C 2.193 178.319 176.300 -0.291 0.000 1.065 182 M CA 1.729 56.833 55.300 -0.328 0.000 1.122 182 M CB -1.258 31.198 32.600 -0.240 0.000 1.365 182 M HN 0.615 nan 8.290 nan 0.000 0.411 183 R N 0.685 121.039 120.500 -0.243 0.000 2.083 183 R HA -0.132 4.295 4.340 0.144 0.000 0.237 183 R C 2.121 178.284 176.300 -0.229 0.000 1.137 183 R CA 1.561 57.554 56.100 -0.179 0.000 0.951 183 R CB -0.320 29.902 30.300 -0.129 0.000 0.851 183 R HN 0.301 nan 8.270 nan 0.000 0.434 184 I N 0.355 120.703 120.570 -0.369 0.000 2.142 184 I HA -0.200 4.056 4.170 0.144 0.000 0.240 184 I C 2.550 178.474 176.117 -0.322 0.000 1.078 184 I CA 1.555 62.543 61.300 -0.520 0.000 1.343 184 I CB -0.761 36.812 38.000 -0.711 0.000 1.046 184 I HN 0.452 nan 8.210 nan 0.000 0.405 185 G N 0.516 109.089 108.800 -0.377 0.000 2.476 185 G HA2 -0.294 3.752 3.960 0.144 0.000 0.218 185 G HA3 -0.294 3.752 3.960 0.144 0.000 0.218 185 G C 1.846 176.359 174.900 -0.644 0.000 1.164 185 G CA 0.983 45.688 45.100 -0.657 0.000 0.768 185 G HN 0.511 nan 8.290 nan 0.000 0.560 186 A N 0.663 123.155 122.820 -0.546 0.000 1.902 186 A HA -0.001 4.405 4.320 0.144 0.000 0.217 186 A C 2.187 179.591 177.584 -0.300 0.000 1.181 186 A CA 1.939 53.699 52.037 -0.462 0.000 0.623 186 A CB -0.378 18.450 19.000 -0.286 0.000 0.818 186 A HN 0.474 nan 8.150 nan 0.000 0.443 187 E N -0.384 119.784 120.200 -0.053 0.000 2.072 187 E HA -0.109 4.328 4.350 0.144 0.000 0.191 187 E C 1.992 178.737 176.600 0.242 0.000 0.985 187 E CA 1.214 57.726 56.400 0.188 0.000 0.801 187 E CB -0.251 29.631 29.700 0.303 0.000 0.750 187 E HN 0.398 nan 8.360 nan 0.000 0.452 188 V N 0.825 120.824 119.914 0.140 0.000 2.343 188 V HA -0.288 3.919 4.120 0.144 0.000 0.247 188 V C 2.058 178.229 176.094 0.128 0.000 1.051 188 V CA 1.926 64.314 62.300 0.147 0.000 1.036 188 V CB -0.611 31.264 31.823 0.086 0.000 0.654 188 V HN 0.316 nan 8.190 nan 0.000 0.451 189 Y N 0.637 120.866 120.300 -0.120 0.000 2.128 189 Y HA -0.293 4.342 4.550 0.142 0.000 0.284 189 Y C 2.776 178.675 175.900 -0.001 0.000 1.154 189 Y CA 2.221 60.259 58.100 -0.102 0.000 1.149 189 Y CB -0.334 37.936 38.460 -0.316 0.000 0.976 189 Y HN 0.364 nan 8.280 nan 0.000 0.505 190 H N -1.266 117.895 119.070 0.151 0.000 2.353 190 H HA -0.145 4.499 4.556 0.147 0.000 0.300 190 H C 2.297 177.550 175.328 -0.126 0.000 1.090 190 H CA 1.885 57.929 56.048 -0.006 0.000 1.327 190 H CB -0.731 29.015 29.762 -0.027 0.000 1.383 190 H HN 0.534 nan 8.280 nan 0.000 0.508 191 H N 0.052 119.176 119.070 0.089 0.000 2.353 191 H HA -0.100 4.542 4.556 0.143 0.000 0.300 191 H C 2.440 177.739 175.328 -0.048 0.000 1.090 191 H CA 1.004 57.063 56.048 0.017 0.000 1.327 191 H CB -0.310 29.466 29.762 0.024 0.000 1.383 191 H HN 0.173 nan 8.280 nan 0.000 0.508 192 L N 1.716 122.969 121.223 0.049 0.000 2.043 192 L HA -0.185 4.241 4.340 0.144 0.000 0.212 192 L C 2.454 179.165 176.870 -0.264 0.000 1.075 192 L CA 1.836 56.641 54.840 -0.059 0.000 0.752 192 L CB -0.509 41.551 42.059 0.002 0.000 0.891 192 L HN 0.027 nan 8.230 nan 0.000 0.432 193 K N -1.005 119.165 120.400 -0.384 0.000 2.063 193 K HA -0.144 4.262 4.320 0.144 0.000 0.208 193 K C 1.975 178.367 176.600 -0.347 0.000 1.048 193 K CA 1.405 57.319 56.287 -0.621 0.000 0.928 193 K CB -0.605 31.660 32.500 -0.392 0.000 0.713 193 K HN 0.524 nan 8.250 nan 0.000 0.442 194 G N 0.320 109.004 108.800 -0.193 0.000 2.408 194 G HA2 -0.187 3.859 3.960 0.144 0.000 0.217 194 G HA3 -0.187 3.859 3.960 0.144 0.000 0.217 194 G C 1.470 176.300 174.900 -0.116 0.000 1.150 194 G CA 0.790 45.811 45.100 -0.132 0.000 0.776 194 G HN 0.196 nan 8.290 nan 0.000 0.542 195 V N 1.146 120.999 119.914 -0.101 0.000 2.343 195 V HA -0.156 4.050 4.120 0.144 0.000 0.247 195 V C 2.780 178.806 176.094 -0.113 0.000 1.051 195 V CA 1.522 63.768 62.300 -0.089 0.000 1.036 195 V CB -0.368 31.424 31.823 -0.052 0.000 0.654 195 V HN 0.393 nan 8.190 nan 0.000 0.451 196 I N -0.182 120.310 120.570 -0.130 0.000 2.226 196 I HA -0.279 3.978 4.170 0.144 0.000 0.245 196 I C 2.591 178.674 176.117 -0.056 0.000 1.100 196 I CA 1.873 63.151 61.300 -0.036 0.000 1.374 196 I CB -0.429 37.437 38.000 -0.223 0.000 1.057 196 I HN 0.281 nan 8.210 nan 0.000 0.413 197 K N 1.312 121.631 120.400 -0.135 0.000 2.032 197 K HA -0.225 4.182 4.320 0.144 0.000 0.209 197 K C 2.191 178.740 176.600 -0.086 0.000 1.048 197 K CA 1.699 57.927 56.287 -0.098 0.000 0.927 197 K CB -0.126 32.309 32.500 -0.107 0.000 0.712 197 K HN 0.303 nan 8.250 nan 0.000 0.441 198 A N 1.279 124.035 122.820 -0.107 0.000 1.873 198 A HA -0.177 4.229 4.320 0.144 0.000 0.215 198 A C 2.072 179.559 177.584 -0.162 0.000 1.186 198 A CA 1.765 53.735 52.037 -0.113 0.000 0.616 198 A CB -0.423 18.514 19.000 -0.104 0.000 0.823 198 A HN 0.365 nan 8.150 nan 0.000 0.442 199 K N -2.166 118.079 120.400 -0.259 0.000 2.076 199 K HA -0.036 4.370 4.320 0.144 0.000 0.204 199 K C 1.440 177.711 176.600 -0.548 0.000 1.051 199 K CA 1.275 57.279 56.287 -0.472 0.000 0.949 199 K CB -0.114 31.947 32.500 -0.733 0.000 0.726 199 K HN 0.611 nan 8.250 nan 0.000 0.443 200 Y N -0.807 119.448 120.300 -0.075 0.000 2.498 200 Y HA 0.294 4.932 4.550 0.147 0.000 0.259 200 Y C 0.720 176.585 175.900 -0.057 0.000 1.086 200 Y CA 0.032 58.093 58.100 -0.066 0.000 1.287 200 Y CB 1.639 40.053 38.460 -0.075 0.000 1.146 200 Y HN 0.192 nan 8.280 nan 0.000 0.523 201 G N 0.268 109.091 108.800 0.038 0.000 2.362 201 G HA2 -0.115 3.931 3.960 0.144 0.000 0.656 201 G HA3 -0.115 3.931 3.960 0.144 0.000 0.656 201 G C -0.209 174.689 174.900 -0.004 0.000 1.376 201 G CA -0.849 44.255 45.100 0.008 0.000 0.971 201 G HN 0.036 nan 8.290 nan 0.000 0.636 202 K N -0.316 120.076 120.400 -0.012 0.000 2.360 202 K HA -0.076 4.330 4.320 0.144 0.000 0.201 202 K C 1.581 178.179 176.600 -0.003 0.000 1.046 202 K CA 1.619 57.898 56.287 -0.015 0.000 0.945 202 K CB 0.041 32.533 32.500 -0.013 0.000 0.750 202 K HN 0.602 nan 8.250 nan 0.000 0.464 203 D N -0.582 119.822 120.400 0.006 0.000 2.340 203 D HA 0.021 4.747 4.640 0.144 0.000 0.217 203 D C 0.835 177.147 176.300 0.021 0.000 1.081 203 D CA 0.059 54.068 54.000 0.015 0.000 0.842 203 D CB 0.353 41.162 40.800 0.016 0.000 0.934 203 D HN 0.049 nan 8.370 nan 0.000 0.511 204 A N 0.275 123.103 122.820 0.014 0.000 2.430 204 A HA 0.201 4.608 4.320 0.144 0.000 0.243 204 A C 1.526 179.108 177.584 -0.004 0.000 1.254 204 A CA 0.389 52.432 52.037 0.011 0.000 0.914 204 A CB -0.234 18.788 19.000 0.036 0.000 0.998 204 A HN 0.253 nan 8.150 nan 0.000 0.515 205 T N -3.016 111.543 114.554 0.007 0.000 3.129 205 T HA 0.183 4.619 4.350 0.144 0.000 0.267 205 T C 0.257 175.108 174.700 0.251 0.000 1.018 205 T CA -0.487 61.626 62.100 0.021 0.000 0.903 205 T CB -0.368 68.443 68.868 -0.096 0.000 1.067 205 T HN 0.114 nan 8.240 nan 0.000 0.549 206 N N 2.182 120.996 118.700 0.190 0.000 2.399 206 N HA 0.430 5.257 4.740 0.144 0.000 0.250 206 N C -0.029 175.615 175.510 0.223 0.000 1.272 206 N CA -0.367 52.795 53.050 0.187 0.000 0.928 206 N CB 1.394 39.947 38.487 0.110 0.000 1.158 206 N HN 0.400 nan 8.380 nan 0.000 0.463 207 V N -2.087 117.909 119.914 0.137 0.000 2.881 207 V HA 0.920 5.127 4.120 0.144 0.000 0.316 207 V C 0.798 176.919 176.094 0.046 0.000 1.070 207 V CA -0.824 61.508 62.300 0.055 0.000 0.976 207 V CB 1.157 32.975 31.823 -0.009 0.000 1.038 207 V HN 0.566 nan 8.190 nan 0.000 0.446 208 G N 0.688 109.504 108.800 0.027 0.000 2.525 208 G HA2 0.320 4.367 3.960 0.144 0.000 0.287 208 G HA3 0.320 4.367 3.960 0.144 0.000 0.287 208 G C 0.173 175.091 174.900 0.029 0.000 1.350 208 G CA -0.009 45.114 45.100 0.039 0.000 1.039 208 G HN 0.770 nan 8.290 nan 0.000 0.513 209 D N -0.384 120.032 120.400 0.026 0.000 2.221 209 D HA -0.077 4.650 4.640 0.144 0.000 0.204 209 D C 1.825 178.134 176.300 0.015 0.000 0.982 209 D CA 1.158 55.163 54.000 0.008 0.000 0.857 209 D CB 0.240 41.028 40.800 -0.021 0.000 0.934 209 D HN 0.623 nan 8.370 nan 0.000 0.475 210 E N -1.139 119.083 120.200 0.037 0.000 2.501 210 E HA 0.312 4.749 4.350 0.144 0.000 0.201 210 E C 1.055 177.697 176.600 0.069 0.000 1.016 210 E CA 0.197 56.649 56.400 0.086 0.000 0.920 210 E CB 0.905 30.700 29.700 0.158 0.000 1.023 210 E HN 0.206 nan 8.360 nan 0.000 0.474 211 G N 1.089 109.898 108.800 0.015 0.000 2.176 211 G HA2 -0.248 3.798 3.960 0.144 0.000 0.253 211 G HA3 -0.248 3.798 3.960 0.144 0.000 0.253 211 G C 0.550 175.377 174.900 -0.123 0.000 0.979 211 G CA -0.208 44.865 45.100 -0.045 0.000 0.641 211 G HN 0.481 nan 8.290 nan 0.000 0.530 212 G N -0.835 107.909 108.800 -0.092 0.000 2.543 212 G HA2 0.668 4.714 3.960 0.144 0.000 0.290 212 G HA3 0.668 4.714 3.960 0.144 0.000 0.290 212 G C -0.307 174.416 174.900 -0.295 0.000 1.310 212 G CA -0.939 44.049 45.100 -0.186 0.000 1.025 212 G HN 0.324 nan 8.290 nan 0.000 0.502 213 F N -0.917 119.092 119.950 0.099 0.000 2.470 213 F HA 0.576 5.194 4.527 0.152 0.000 0.329 213 F C 0.632 176.429 175.800 -0.006 0.000 1.072 213 F CA -0.714 57.300 58.000 0.023 0.000 0.989 213 F CB 2.530 41.507 39.000 -0.039 0.000 1.193 213 F HN 0.478 nan 8.300 nan 0.000 0.481 214 A N 2.797 125.716 122.820 0.166 0.000 3.204 214 A HA 0.449 4.856 4.320 0.144 0.000 0.327 214 A C -2.640 174.911 177.584 -0.055 0.000 0.998 214 A CA -1.422 50.639 52.037 0.040 0.000 0.891 214 A CB -0.771 18.256 19.000 0.046 0.000 1.061 214 A HN 0.375 nan 8.150 nan 0.000 0.478 215 P HA 0.045 nan 4.420 nan 0.000 0.269 215 P C -0.634 176.452 177.300 -0.357 0.000 1.215 215 P CA -0.148 62.714 63.100 -0.396 0.000 0.780 215 P CB 0.604 31.794 31.700 -0.850 0.000 0.898 216 N N 2.123 120.637 118.700 -0.310 0.000 2.739 216 N HA 0.186 5.012 4.740 0.144 0.000 0.266 216 N C 0.136 175.531 175.510 -0.190 0.000 1.168 216 N CA 0.031 52.972 53.050 -0.181 0.000 1.055 216 N CB -0.691 37.743 38.487 -0.088 0.000 1.393 216 N HN 0.442 nan 8.380 nan 0.000 0.514 217 I N -2.198 118.248 120.570 -0.207 0.000 2.892 217 I HA 0.441 4.698 4.170 0.144 0.000 0.306 217 I C 0.426 176.487 176.117 -0.093 0.000 1.078 217 I CA -0.929 60.287 61.300 -0.140 0.000 1.032 217 I CB 1.850 39.735 38.000 -0.191 0.000 1.229 217 I HN -0.032 nan 8.210 nan 0.000 0.435 218 L N 1.537 122.729 121.223 -0.053 0.000 2.445 218 L HA 0.422 4.848 4.340 0.144 0.000 0.207 218 L C 0.783 177.645 176.870 -0.013 0.000 1.053 218 L CA 1.065 55.885 54.840 -0.033 0.000 0.841 218 L CB -0.115 41.933 42.059 -0.018 0.000 1.074 218 L HN 0.558 nan 8.230 nan 0.000 0.479 219 E N 1.615 121.811 120.200 -0.006 0.000 2.299 219 E HA 0.042 4.478 4.350 0.144 0.000 0.272 219 E C 0.351 176.957 176.600 0.010 0.000 1.043 219 E CA -0.025 56.390 56.400 0.025 0.000 0.895 219 E CB 0.547 30.271 29.700 0.039 0.000 1.011 219 E HN 0.365 nan 8.360 nan 0.000 0.432 220 N N 2.821 121.575 118.700 0.091 0.000 2.244 220 N HA -0.128 4.699 4.740 0.144 0.000 0.183 220 N C 0.942 176.430 175.510 -0.038 0.000 1.016 220 N CA 0.518 53.631 53.050 0.106 0.000 0.866 220 N CB 0.134 38.813 38.487 0.321 0.000 0.980 220 N HN 0.378 nan 8.380 nan 0.000 0.430 221 N N 1.546 120.295 118.700 0.083 0.000 2.223 221 N HA -0.168 4.659 4.740 0.144 0.000 0.185 221 N C 1.633 177.110 175.510 -0.055 0.000 1.016 221 N CA 0.691 53.773 53.050 0.053 0.000 0.863 221 N CB -0.195 38.431 38.487 0.233 0.000 0.983 221 N HN 0.533 nan 8.380 nan 0.000 0.429 222 E N 0.530 120.699 120.200 -0.051 0.000 2.150 222 E HA -0.046 4.391 4.350 0.144 0.000 0.193 222 E C 1.778 178.270 176.600 -0.181 0.000 0.985 222 E CA 0.819 57.183 56.400 -0.059 0.000 0.814 222 E CB 0.047 29.739 29.700 -0.013 0.000 0.752 222 E HN 0.309 nan 8.360 nan 0.000 0.466 223 A N 0.913 123.511 122.820 -0.369 0.000 1.898 223 A HA -0.120 4.286 4.320 0.144 0.000 0.216 223 A C 2.153 179.396 177.584 -0.568 0.000 1.181 223 A CA 0.959 52.597 52.037 -0.665 0.000 0.620 223 A CB -0.587 17.484 19.000 -1.549 0.000 0.819 223 A HN 0.300 nan 8.150 nan 0.000 0.442 224 L N -0.958 119.941 121.223 -0.541 0.000 2.046 224 L HA -0.192 4.235 4.340 0.144 0.000 0.208 224 L C 2.646 179.230 176.870 -0.477 0.000 1.077 224 L CA 1.753 56.224 54.840 -0.616 0.000 0.747 224 L CB -0.422 40.936 42.059 -1.167 0.000 0.896 224 L HN 0.453 nan 8.230 nan 0.000 0.432 225 E N 0.514 120.551 120.200 -0.271 0.000 2.153 225 E HA -0.202 4.235 4.350 0.144 0.000 0.194 225 E C 2.170 178.773 176.600 0.005 0.000 0.988 225 E CA 1.133 57.557 56.400 0.040 0.000 0.811 225 E CB -0.180 29.588 29.700 0.113 0.000 0.746 225 E HN 0.369 nan 8.360 nan 0.000 0.466 226 L N -0.181 121.008 121.223 -0.058 0.000 2.046 226 L HA -0.171 4.256 4.340 0.144 0.000 0.208 226 L C 2.411 179.274 176.870 -0.012 0.000 1.077 226 L CA 0.895 55.721 54.840 -0.024 0.000 0.747 226 L CB -0.385 41.654 42.059 -0.033 0.000 0.896 226 L HN 0.244 nan 8.230 nan 0.000 0.432 227 L N -0.190 121.011 121.223 -0.037 0.000 2.017 227 L HA -0.265 4.162 4.340 0.144 0.000 0.208 227 L C 2.704 179.600 176.870 0.043 0.000 1.073 227 L CA 1.502 56.350 54.840 0.012 0.000 0.745 227 L CB -0.560 41.506 42.059 0.011 0.000 0.894 227 L HN 0.295 nan 8.230 nan 0.000 0.432 228 K N -0.188 120.248 120.400 0.061 0.000 2.032 228 K HA -0.179 4.227 4.320 0.144 0.000 0.209 228 K C 2.013 178.651 176.600 0.064 0.000 1.048 228 K CA 1.980 58.331 56.287 0.108 0.000 0.927 228 K CB -0.062 32.566 32.500 0.214 0.000 0.712 228 K HN 0.194 nan 8.250 nan 0.000 0.441 229 T N 0.762 115.344 114.554 0.047 0.000 2.684 229 T HA -0.170 4.267 4.350 0.144 0.000 0.267 229 T C 1.866 176.570 174.700 0.007 0.000 1.036 229 T CA 1.496 63.608 62.100 0.019 0.000 1.148 229 T CB -0.359 68.516 68.868 0.011 0.000 0.863 229 T HN 0.446 nan 8.240 nan 0.000 0.436 230 A N 0.940 123.775 122.820 0.025 0.000 1.902 230 A HA -0.004 4.403 4.320 0.144 0.000 0.217 230 A C 2.297 179.898 177.584 0.028 0.000 1.181 230 A CA 1.180 53.240 52.037 0.040 0.000 0.623 230 A CB -0.777 18.263 19.000 0.066 0.000 0.818 230 A HN 0.525 nan 8.150 nan 0.000 0.443 231 I N -0.556 120.041 120.570 0.045 0.000 2.208 231 I HA -0.336 3.920 4.170 0.144 0.000 0.245 231 I C 2.789 178.906 176.117 -0.001 0.000 1.097 231 I CA 1.688 63.026 61.300 0.063 0.000 1.363 231 I CB -0.382 37.666 38.000 0.081 0.000 1.051 231 I HN 0.438 nan 8.210 nan 0.000 0.413 232 Q N 0.288 120.073 119.800 -0.025 0.000 2.172 232 Q HA -0.116 4.311 4.340 0.144 0.000 0.200 232 Q C 2.445 178.355 176.000 -0.150 0.000 0.964 232 Q CA 1.432 57.195 55.803 -0.067 0.000 0.855 232 Q CB -0.199 28.517 28.738 -0.036 0.000 0.918 232 Q HN 0.577 nan 8.270 nan 0.000 0.444 233 A N 0.976 123.690 122.820 -0.178 0.000 1.930 233 A HA -0.063 4.343 4.320 0.144 0.000 0.217 233 A C 2.213 179.396 177.584 -0.669 0.000 1.175 233 A CA 1.489 53.333 52.037 -0.322 0.000 0.627 233 A CB -0.563 18.302 19.000 -0.224 0.000 0.815 233 A HN 0.373 nan 8.150 nan 0.000 0.443 234 A N -1.826 120.648 122.820 -0.577 0.000 2.067 234 A HA 0.379 4.785 4.320 0.144 0.000 0.217 234 A C 1.829 179.075 177.584 -0.564 0.000 1.156 234 A CA 1.392 53.134 52.037 -0.492 0.000 0.683 234 A CB -0.836 18.166 19.000 0.003 0.000 0.808 234 A HN 1.941 nan 8.150 nan 0.000 0.455 235 G N -2.414 106.103 108.800 -0.472 0.000 2.142 235 G HA2 -0.262 3.785 3.960 0.144 0.000 0.225 235 G HA3 -0.262 3.785 3.960 0.144 0.000 0.225 235 G C 0.000 174.534 174.900 -0.611 0.000 1.015 235 G CA 0.338 45.137 45.100 -0.502 0.000 0.716 235 G HN 0.600 nan 8.290 nan 0.000 0.508 236 Y N -0.572 119.704 120.300 -0.041 0.000 2.736 236 Y HA 0.279 4.916 4.550 0.145 0.000 0.293 236 Y C -0.706 175.190 175.900 -0.007 0.000 1.062 236 Y CA -1.259 56.829 58.100 -0.020 0.000 1.247 236 Y CB 0.823 39.272 38.460 -0.018 0.000 1.200 236 Y HN 0.229 nan 8.280 nan 0.000 0.552 237 P HA -0.181 nan 4.420 nan 0.000 0.220 237 P C 0.666 178.012 177.300 0.075 0.000 1.148 237 P CA 1.625 64.765 63.100 0.066 0.000 0.803 237 P CB 0.290 32.006 31.700 0.027 0.000 0.782 238 D N -0.366 120.082 120.400 0.081 0.000 2.349 238 D HA -0.065 4.662 4.640 0.144 0.000 0.224 238 D C 1.222 177.573 176.300 0.085 0.000 1.029 238 D CA 0.594 54.639 54.000 0.074 0.000 0.879 238 D CB -0.255 40.584 40.800 0.064 0.000 0.906 238 D HN 0.252 nan 8.370 nan 0.000 0.528 239 K N -0.357 120.106 120.400 0.105 0.000 2.477 239 K HA 0.223 4.630 4.320 0.144 0.000 0.208 239 K C -0.496 176.134 176.600 0.050 0.000 1.117 239 K CA -0.071 56.264 56.287 0.080 0.000 1.039 239 K CB 2.464 35.012 32.500 0.081 0.000 0.937 239 K HN -0.074 nan 8.250 nan 0.000 0.570 240 V N 2.535 122.486 119.914 0.063 0.000 2.540 240 V HA 0.365 4.572 4.120 0.144 0.000 0.302 240 V C -0.063 176.054 176.094 0.038 0.000 1.035 240 V CA -1.006 61.318 62.300 0.039 0.000 0.873 240 V CB 1.654 33.514 31.823 0.062 0.000 0.992 240 V HN -0.011 nan 8.190 nan 0.000 0.428 241 V N 2.759 122.673 119.914 0.000 0.000 3.166 241 V HA 0.732 4.938 4.120 0.144 0.000 0.317 241 V C -0.507 175.583 176.094 -0.007 0.000 1.136 241 V CA -0.956 61.347 62.300 0.005 0.000 1.035 241 V CB 2.229 34.044 31.823 -0.013 0.000 1.110 241 V HN 0.652 nan 8.190 nan 0.000 0.450 242 I N 0.886 121.465 120.570 0.015 0.000 2.474 242 I HA 0.745 5.001 4.170 0.144 0.000 0.294 242 I C 0.478 176.588 176.117 -0.011 0.000 1.005 242 I CA -0.426 60.882 61.300 0.013 0.000 1.113 242 I CB 1.905 39.928 38.000 0.039 0.000 1.289 242 I HN 0.953 nan 8.210 nan 0.000 0.436 243 G N 6.044 114.823 108.800 -0.034 0.000 2.448 243 G HA2 0.803 4.849 3.960 0.144 0.000 0.324 243 G HA3 0.803 4.849 3.960 0.144 0.000 0.324 243 G C -0.959 173.880 174.900 -0.102 0.000 1.203 243 G CA -0.628 44.440 45.100 -0.052 0.000 0.954 243 G HN 0.430 nan 8.290 nan 0.000 0.480 244 M N 1.123 120.627 119.600 -0.159 0.000 2.535 244 M HA 0.347 4.914 4.480 0.144 0.000 0.314 244 M C -1.557 174.596 176.300 -0.246 0.000 1.153 244 M CA -0.837 54.284 55.300 -0.298 0.000 0.924 244 M CB 2.856 35.225 32.600 -0.386 0.000 1.710 244 M HN 0.445 nan 8.290 nan 0.000 0.451 245 D N 1.565 121.806 120.400 -0.265 0.000 2.462 245 D HA 0.355 5.082 4.640 0.144 0.000 0.245 245 D C 0.121 176.303 176.300 -0.197 0.000 1.122 245 D CA -0.387 53.503 54.000 -0.183 0.000 0.864 245 D CB 1.730 42.482 40.800 -0.081 0.000 1.098 245 D HN 0.326 nan 8.370 nan 0.000 0.541 246 V N 3.348 123.136 119.914 -0.209 0.000 2.488 246 V HA 0.032 4.239 4.120 0.144 0.000 0.246 246 V C 1.470 177.535 176.094 -0.048 0.000 1.046 246 V CA 1.012 63.247 62.300 -0.108 0.000 1.053 246 V CB -1.026 30.695 31.823 -0.171 0.000 0.679 246 V HN 0.921 nan 8.190 nan 0.000 0.458 247 A N 0.171 122.908 122.820 -0.139 0.000 2.560 247 A HA -0.210 4.196 4.320 0.144 0.000 0.299 247 A C 1.571 178.936 177.584 -0.364 0.000 1.484 247 A CA 0.909 52.855 52.037 -0.151 0.000 0.749 247 A CB -1.587 17.388 19.000 -0.042 0.000 1.072 247 A HN 1.049 nan 8.150 nan 0.000 0.426 248 A N -0.149 122.343 122.820 -0.546 0.000 2.070 248 A HA 0.104 4.511 4.320 0.144 0.000 0.220 248 A C 2.323 179.448 177.584 -0.765 0.000 1.159 248 A CA 2.040 53.432 52.037 -1.074 0.000 0.656 248 A CB -0.612 17.950 19.000 -0.729 0.000 0.800 248 A HN 1.423 nan 8.150 nan 0.000 0.453 249 S N 0.238 115.710 115.700 -0.380 0.000 2.402 249 S HA -0.154 4.402 4.470 0.144 0.000 0.233 249 S C 1.666 176.112 174.600 -0.256 0.000 1.030 249 S CA 1.338 59.401 58.200 -0.227 0.000 1.003 249 S CB -0.254 62.877 63.200 -0.114 0.000 0.813 249 S HN 0.630 nan 8.310 nan 0.000 0.477 250 E N 0.844 120.826 120.200 -0.363 0.000 2.268 250 E HA -0.083 4.353 4.350 0.144 0.000 0.195 250 E C 1.184 177.451 176.600 -0.555 0.000 0.995 250 E CA 0.777 56.962 56.400 -0.359 0.000 0.836 250 E CB -0.165 29.369 29.700 -0.276 0.000 0.763 250 E HN 0.893 nan 8.360 nan 0.000 0.491 251 F N -2.799 116.862 119.950 -0.481 0.000 2.724 251 F HA 0.291 4.904 4.527 0.142 0.000 0.310 251 F C 0.279 175.962 175.800 -0.195 0.000 1.107 251 F CA -1.213 56.463 58.000 -0.540 0.000 1.218 251 F CB -0.250 38.315 39.000 -0.725 0.000 1.042 251 F HN -0.277 nan 8.300 nan 0.000 0.540 252 Y N 3.828 123.956 120.300 -0.286 0.000 2.442 252 Y HA 0.530 5.168 4.550 0.147 0.000 0.330 252 Y C 0.038 175.763 175.900 -0.293 0.000 1.129 252 Y CA -0.920 56.925 58.100 -0.424 0.000 1.365 252 Y CB 0.486 38.684 38.460 -0.436 0.000 1.233 252 Y HN 0.324 nan 8.280 nan 0.000 0.529 253 R N 4.952 125.082 120.500 -0.617 0.000 2.515 253 R HA 0.229 4.655 4.340 0.144 0.000 0.278 253 R C -0.827 175.184 176.300 -0.482 0.000 1.107 253 R CA -0.498 55.331 56.100 -0.452 0.000 0.945 253 R CB 0.597 30.755 30.300 -0.238 0.000 1.219 253 R HN 0.894 nan 8.270 nan 0.000 0.434 254 N N 2.774 121.231 118.700 -0.405 0.000 2.716 254 N HA -0.218 4.608 4.740 0.144 0.000 0.250 254 N C 0.469 175.793 175.510 -0.310 0.000 1.033 254 N CA 1.840 54.732 53.050 -0.263 0.000 0.727 254 N CB -0.741 37.685 38.487 -0.101 0.000 0.950 254 N HN 1.113 nan 8.380 nan 0.000 0.541 255 G N -1.559 106.876 108.800 -0.608 0.000 2.179 255 G HA2 -0.340 3.707 3.960 0.144 0.000 0.260 255 G HA3 -0.340 3.707 3.960 0.144 0.000 0.260 255 G C 0.176 174.929 174.900 -0.244 0.000 0.977 255 G CA 1.137 46.009 45.100 -0.380 0.000 0.641 255 G HN 0.570 nan 8.290 nan 0.000 0.533 256 K N -1.534 118.634 120.400 -0.386 0.000 2.372 256 K HA 0.728 5.135 4.320 0.144 0.000 0.251 256 K C -1.293 175.103 176.600 -0.339 0.000 1.055 256 K CA -1.017 55.187 56.287 -0.138 0.000 0.879 256 K CB 1.417 33.956 32.500 0.064 0.000 1.384 256 K HN 0.048 nan 8.250 nan 0.000 0.465 257 Y N 0.119 120.485 120.300 0.110 0.000 2.409 257 Y HA 0.210 4.845 4.550 0.142 0.000 0.343 257 Y C -0.767 175.146 175.900 0.022 0.000 0.973 257 Y CA -0.792 57.426 58.100 0.197 0.000 1.064 257 Y CB 1.813 40.480 38.460 0.345 0.000 1.207 257 Y HN 0.435 nan 8.280 nan 0.000 0.452 258 D N 3.654 124.116 120.400 0.103 0.000 2.460 258 D HA 0.255 4.982 4.640 0.144 0.000 0.232 258 D C 0.011 176.244 176.300 -0.111 0.000 1.079 258 D CA -0.115 53.867 54.000 -0.030 0.000 0.864 258 D CB 0.903 41.643 40.800 -0.099 0.000 1.048 258 D HN 0.637 nan 8.370 nan 0.000 0.523 259 L N 2.249 123.387 121.223 -0.143 0.000 2.627 259 L HA 0.135 4.561 4.340 0.144 0.000 0.233 259 L C 0.732 177.575 176.870 -0.045 0.000 1.144 259 L CA 0.358 55.060 54.840 -0.230 0.000 0.892 259 L CB 0.115 42.068 42.059 -0.176 0.000 1.039 259 L HN 0.247 nan 8.230 nan 0.000 0.442 260 D N -0.591 119.836 120.400 0.045 0.000 2.895 260 D HA 0.027 4.754 4.640 0.144 0.000 0.350 260 D C 1.152 177.493 176.300 0.069 0.000 1.389 260 D CA -0.489 53.530 54.000 0.033 0.000 0.812 260 D CB 0.181 40.998 40.800 0.028 0.000 1.164 260 D HN 0.242 nan 8.370 nan 0.000 0.455 261 F N -0.046 119.893 119.950 -0.018 0.000 2.699 261 F HA 0.217 4.827 4.527 0.138 0.000 0.298 261 F C 1.165 176.986 175.800 0.036 0.000 1.154 261 F CA 0.398 58.417 58.000 0.032 0.000 1.457 261 F CB 0.026 39.070 39.000 0.074 0.000 1.106 261 F HN -0.143 nan 8.300 nan 0.000 0.585 262 K N 0.621 120.712 120.400 -0.514 0.000 2.410 262 K HA 0.222 4.629 4.320 0.144 0.000 0.200 262 K C 0.007 176.507 176.600 -0.167 0.000 1.023 262 K CA -0.122 55.920 56.287 -0.409 0.000 1.149 262 K CB 0.290 32.466 32.500 -0.539 0.000 0.859 262 K HN 0.140 nan 8.250 nan 0.000 0.514 263 S N 1.679 117.326 115.700 -0.087 0.000 2.638 263 S HA 0.386 4.942 4.470 0.144 0.000 0.298 263 S C -2.509 172.097 174.600 0.010 0.000 1.111 263 S CA -1.371 56.811 58.200 -0.031 0.000 1.027 263 S CB 1.410 64.599 63.200 -0.017 0.000 1.064 263 S HN -0.054 nan 8.310 nan 0.000 0.525 264 P HA 0.035 nan 4.420 nan 0.000 0.264 264 P C -0.558 176.769 177.300 0.045 0.000 1.183 264 P CA -0.083 63.033 63.100 0.026 0.000 0.763 264 P CB 0.105 31.814 31.700 0.015 0.000 0.807 265 D N 2.148 122.584 120.400 0.061 0.000 2.752 265 D HA -0.064 4.662 4.640 0.144 0.000 0.225 265 D C -0.457 175.870 176.300 0.045 0.000 1.104 265 D CA 1.095 55.144 54.000 0.082 0.000 0.832 265 D CB -0.031 40.810 40.800 0.069 0.000 1.161 265 D HN 0.169 nan 8.370 nan 0.000 0.505 266 D N 3.597 124.022 120.400 0.043 0.000 2.351 266 D HA 0.209 4.936 4.640 0.144 0.000 0.235 266 D C -2.324 173.823 176.300 -0.254 0.000 1.331 266 D CA -1.565 52.403 54.000 -0.054 0.000 0.959 266 D CB 1.460 42.248 40.800 -0.021 0.000 1.432 266 D HN 0.109 nan 8.370 nan 0.000 0.544 267 P HA -0.013 nan 4.420 nan 0.000 0.225 267 P C 1.174 178.148 177.300 -0.544 0.000 1.148 267 P CA 0.827 63.362 63.100 -0.942 0.000 0.779 267 P CB 0.302 31.740 31.700 -0.437 0.000 0.780 268 A N 1.073 123.739 122.820 -0.257 0.000 2.024 268 A HA -0.212 4.195 4.320 0.144 0.000 0.220 268 A C 2.164 179.702 177.584 -0.077 0.000 1.164 268 A CA 1.420 53.381 52.037 -0.125 0.000 0.643 268 A CB -0.957 18.000 19.000 -0.071 0.000 0.806 268 A HN 0.295 nan 8.150 nan 0.000 0.451 269 R N -0.753 119.706 120.500 -0.068 0.000 2.300 269 R HA 0.096 4.522 4.340 0.144 0.000 0.199 269 R C -0.187 176.207 176.300 0.157 0.000 0.920 269 R CA -0.117 56.011 56.100 0.046 0.000 1.046 269 R CB -0.496 29.845 30.300 0.068 0.000 0.984 269 R HN 0.663 nan 8.270 nan 0.000 0.493 270 H N 1.816 120.908 119.070 0.036 0.000 2.790 270 H HA 0.212 4.856 4.556 0.147 0.000 0.358 270 H C 0.352 175.718 175.328 0.064 0.000 1.103 270 H CA -0.204 55.878 56.048 0.057 0.000 1.426 270 H CB 0.979 30.766 29.762 0.041 0.000 1.424 270 H HN 0.211 nan 8.280 nan 0.000 0.599 271 I N -1.161 119.546 120.570 0.229 0.000 2.740 271 I HA 0.390 4.647 4.170 0.144 0.000 0.303 271 I C 0.420 176.671 176.117 0.224 0.000 1.044 271 I CA -1.130 60.269 61.300 0.165 0.000 1.064 271 I CB 2.199 40.256 38.000 0.096 0.000 1.249 271 I HN 0.523 nan 8.210 nan 0.000 0.433 272 T N 1.126 115.784 114.554 0.172 0.000 2.813 272 T HA 0.243 4.679 4.350 0.144 0.000 0.297 272 T C 1.322 176.173 174.700 0.252 0.000 1.036 272 T CA 0.007 62.231 62.100 0.206 0.000 1.044 272 T CB 1.152 70.094 68.868 0.123 0.000 0.993 272 T HN 0.914 nan 8.240 nan 0.000 0.535 273 G N -0.314 108.675 108.800 0.316 0.000 2.450 273 G HA2 -0.228 3.819 3.960 0.144 0.000 0.220 273 G HA3 -0.228 3.819 3.960 0.144 0.000 0.220 273 G C 1.267 176.201 174.900 0.056 0.000 1.130 273 G CA 0.973 46.197 45.100 0.206 0.000 0.760 273 G HN 0.961 nan 8.290 nan 0.000 0.557 274 E N 0.197 120.426 120.200 0.049 0.000 2.072 274 E HA -0.122 4.314 4.350 0.144 0.000 0.191 274 E C 2.282 178.892 176.600 0.017 0.000 0.985 274 E CA 0.839 57.258 56.400 0.032 0.000 0.801 274 E CB -0.038 29.683 29.700 0.034 0.000 0.750 274 E HN 0.152 nan 8.360 nan 0.000 0.452 275 K N 0.561 120.967 120.400 0.009 0.000 2.097 275 K HA -0.142 4.264 4.320 0.144 0.000 0.206 275 K C 2.227 178.745 176.600 -0.135 0.000 1.049 275 K CA 0.535 56.801 56.287 -0.035 0.000 0.933 275 K CB -0.455 32.039 32.500 -0.010 0.000 0.717 275 K HN 0.214 nan 8.250 nan 0.000 0.442 276 L N 1.023 122.146 121.223 -0.168 0.000 2.046 276 L HA -0.077 4.349 4.340 0.144 0.000 0.208 276 L C 2.160 178.602 176.870 -0.715 0.000 1.077 276 L CA 2.144 56.710 54.840 -0.456 0.000 0.747 276 L CB -1.162 40.629 42.059 -0.446 0.000 0.896 276 L HN 0.217 nan 8.230 nan 0.000 0.432 277 G N -1.293 107.359 108.800 -0.248 0.000 2.442 277 G HA2 -0.259 3.788 3.960 0.144 0.000 0.219 277 G HA3 -0.259 3.788 3.960 0.144 0.000 0.219 277 G C 1.439 176.392 174.900 0.088 0.000 1.141 277 G CA 0.807 45.923 45.100 0.026 0.000 0.763 277 G HN 0.542 nan 8.290 nan 0.000 0.554 278 E N -0.363 119.823 120.200 -0.023 0.000 2.110 278 E HA -0.100 4.337 4.350 0.144 0.000 0.193 278 E C 2.368 178.880 176.600 -0.148 0.000 0.988 278 E CA 0.671 57.052 56.400 -0.032 0.000 0.804 278 E CB -0.164 29.515 29.700 -0.035 0.000 0.745 278 E HN 0.348 nan 8.360 nan 0.000 0.458 279 L N 0.360 121.380 121.223 -0.339 0.000 2.046 279 L HA -0.197 4.229 4.340 0.144 0.000 0.208 279 L C 1.925 178.352 176.870 -0.739 0.000 1.077 279 L CA 1.706 56.217 54.840 -0.548 0.000 0.747 279 L CB -0.513 41.153 42.059 -0.655 0.000 0.896 279 L HN 0.092 nan 8.230 nan 0.000 0.432 280 Y N 0.255 120.277 120.300 -0.464 0.000 2.224 280 Y HA -0.212 4.430 4.550 0.153 0.000 0.289 280 Y C 2.507 178.404 175.900 -0.004 0.000 1.146 280 Y CA 1.246 59.182 58.100 -0.272 0.000 1.182 280 Y CB -0.909 37.507 38.460 -0.074 0.000 0.983 280 Y HN 0.234 nan 8.280 nan 0.000 0.524 281 K N -0.032 120.486 120.400 0.197 0.000 2.147 281 K HA -0.143 4.263 4.320 0.144 0.000 0.205 281 K C 2.362 179.025 176.600 0.104 0.000 1.049 281 K CA 1.493 57.874 56.287 0.157 0.000 0.936 281 K CB -0.284 32.286 32.500 0.116 0.000 0.722 281 K HN 0.376 nan 8.250 nan 0.000 0.446 282 S N 0.685 116.399 115.700 0.023 0.000 2.383 282 S HA -0.137 4.420 4.470 0.144 0.000 0.227 282 S C 1.882 176.631 174.600 0.248 0.000 1.026 282 S CA 0.782 59.023 58.200 0.068 0.000 0.981 282 S CB -0.475 62.729 63.200 0.008 0.000 0.818 282 S HN 0.089 nan 8.310 nan 0.000 0.472 283 F N 2.087 122.167 119.950 0.216 0.000 2.095 283 F HA 0.075 4.688 4.527 0.143 0.000 0.298 283 F C 2.281 178.235 175.800 0.257 0.000 1.104 283 F CA 0.008 58.179 58.000 0.286 0.000 1.232 283 F CB -1.109 38.040 39.000 0.248 0.000 0.987 283 F HN 0.220 nan 8.300 nan 0.000 0.475 284 I N -0.396 120.404 120.570 0.384 0.000 2.315 284 I HA -0.278 3.978 4.170 0.144 0.000 0.248 284 I C 2.483 178.705 176.117 0.174 0.000 1.117 284 I CA 1.275 62.724 61.300 0.248 0.000 1.404 284 I CB -0.422 37.693 38.000 0.192 0.000 1.071 284 I HN 0.085 nan 8.210 nan 0.000 0.419 285 K N 0.710 121.200 120.400 0.150 0.000 2.103 285 K HA -0.105 4.302 4.320 0.144 0.000 0.204 285 K C 1.647 178.274 176.600 0.045 0.000 1.052 285 K CA 1.178 57.516 56.287 0.084 0.000 0.945 285 K CB 0.142 32.681 32.500 0.065 0.000 0.722 285 K HN 0.259 nan 8.250 nan 0.000 0.443 286 N N -0.921 117.810 118.700 0.052 0.000 2.356 286 N HA 0.026 4.852 4.740 0.144 0.000 0.178 286 N C -0.605 174.629 175.510 -0.460 0.000 1.075 286 N CA 0.555 53.495 53.050 -0.183 0.000 0.889 286 N CB 0.513 38.878 38.487 -0.203 0.000 0.999 286 N HN 0.058 nan 8.380 nan 0.000 0.464 287 Y N -0.589 119.777 120.300 0.111 0.000 2.588 287 Y HA 0.355 4.994 4.550 0.149 0.000 0.343 287 Y C -2.129 173.822 175.900 0.085 0.000 1.065 287 Y CA -2.105 56.048 58.100 0.087 0.000 1.038 287 Y CB 1.793 40.301 38.460 0.080 0.000 1.297 287 Y HN -0.168 nan 8.280 nan 0.000 0.467 288 P HA 0.096 nan 4.420 nan 0.000 0.218 288 P C -0.685 176.698 177.300 0.139 0.000 1.793 288 P CA 0.248 63.438 63.100 0.151 0.000 0.941 288 P CB -0.258 31.513 31.700 0.118 0.000 1.919 289 V N 2.301 122.313 119.914 0.164 0.000 2.408 289 V HA 0.031 4.237 4.120 0.144 0.000 0.267 289 V C 1.769 177.936 176.094 0.122 0.000 1.047 289 V CA 0.135 62.512 62.300 0.129 0.000 0.937 289 V CB 1.381 33.300 31.823 0.160 0.000 0.999 289 V HN 0.214 nan 8.190 nan 0.000 0.472 290 V N 1.719 121.699 119.914 0.110 0.000 3.605 290 V HA 0.477 4.683 4.120 0.144 0.000 0.284 290 V C 0.503 176.693 176.094 0.159 0.000 1.386 290 V CA 0.404 62.798 62.300 0.156 0.000 1.053 290 V CB 0.705 32.675 31.823 0.244 0.000 0.857 290 V HN 0.673 nan 8.190 nan 0.000 0.436 291 S N -0.025 115.734 115.700 0.098 0.000 2.562 291 S HA 0.775 5.332 4.470 0.144 0.000 0.274 291 S C -1.356 173.228 174.600 -0.027 0.000 1.160 291 S CA -0.509 57.728 58.200 0.062 0.000 0.933 291 S CB 1.627 64.899 63.200 0.120 0.000 1.100 291 S HN 0.349 nan 8.310 nan 0.000 0.468 292 I N 3.292 123.814 120.570 -0.081 0.000 2.478 292 I HA 0.422 4.679 4.170 0.144 0.000 0.287 292 I C -0.288 175.700 176.117 -0.215 0.000 1.042 292 I CA -0.540 60.633 61.300 -0.212 0.000 1.067 292 I CB 2.029 39.805 38.000 -0.372 0.000 1.233 292 I HN 0.631 nan 8.210 nan 0.000 0.431 293 E N 5.718 125.793 120.200 -0.208 0.000 2.216 293 E HA 0.157 4.593 4.350 0.144 0.000 0.279 293 E C -0.779 175.689 176.600 -0.219 0.000 0.997 293 E CA -0.413 55.904 56.400 -0.138 0.000 0.817 293 E CB 0.872 30.529 29.700 -0.072 0.000 1.096 293 E HN 0.509 nan 8.360 nan 0.000 0.393 294 D N 4.295 124.630 120.400 -0.108 0.000 2.735 294 D HA -0.146 4.580 4.640 0.144 0.000 0.235 294 D C -1.789 174.133 176.300 -0.630 0.000 1.175 294 D CA 0.445 54.343 54.000 -0.171 0.000 0.683 294 D CB -0.432 40.340 40.800 -0.046 0.000 1.008 294 D HN 0.481 nan 8.370 nan 0.000 0.416 295 P HA -0.123 nan 4.420 nan 0.000 0.220 295 P C 0.387 176.638 177.300 -1.750 0.000 1.148 295 P CA 1.083 63.280 63.100 -1.506 0.000 0.803 295 P CB 0.246 30.821 31.700 -1.875 0.000 0.782 296 F N -0.802 118.489 119.950 -1.098 0.000 2.640 296 F HA 0.376 4.995 4.527 0.152 0.000 0.324 296 F C 0.623 176.255 175.800 -0.280 0.000 1.077 296 F CA -1.484 56.065 58.000 -0.751 0.000 0.965 296 F CB -0.042 38.454 39.000 -0.841 0.000 1.351 296 F HN -0.341 nan 8.300 nan 0.000 0.487 297 D N 0.553 120.973 120.400 0.033 0.000 2.419 297 D HA 0.030 4.756 4.640 0.144 0.000 0.236 297 D C 1.106 177.408 176.300 0.003 0.000 1.165 297 D CA 0.216 54.122 54.000 -0.157 0.000 0.882 297 D CB 0.858 41.201 40.800 -0.763 0.000 1.201 297 D HN 0.646 nan 8.370 nan 0.000 0.443 298 Q N 1.171 120.921 119.800 -0.084 0.000 2.368 298 Q HA -0.175 4.251 4.340 0.144 0.000 0.210 298 Q C 0.052 175.784 176.000 -0.447 0.000 0.982 298 Q CA 1.288 56.962 55.803 -0.215 0.000 0.884 298 Q CB 0.108 28.774 28.738 -0.119 0.000 0.933 298 Q HN 0.445 nan 8.270 nan 0.000 0.460 299 D N 0.246 120.464 120.400 -0.304 0.000 2.431 299 D HA 0.026 4.752 4.640 0.144 0.000 0.213 299 D C -0.411 175.762 176.300 -0.210 0.000 1.130 299 D CA 0.092 53.932 54.000 -0.266 0.000 0.834 299 D CB 0.316 41.130 40.800 0.023 0.000 0.985 299 D HN 0.170 nan 8.370 nan 0.000 0.504 300 D N -0.248 120.027 120.400 -0.208 0.000 3.057 300 D HA 0.033 4.760 4.640 0.144 0.000 0.246 300 D C 0.852 177.233 176.300 0.136 0.000 1.238 300 D CA -0.418 53.574 54.000 -0.015 0.000 0.949 300 D CB -0.348 40.409 40.800 -0.072 0.000 1.086 300 D HN 0.078 nan 8.370 nan 0.000 0.487 301 W N 1.347 122.713 121.300 0.110 0.000 2.355 301 W HA -0.139 4.612 4.660 0.152 0.000 0.309 301 W C 2.456 179.041 176.519 0.110 0.000 1.206 301 W CA 1.123 58.510 57.345 0.070 0.000 1.284 301 W CB -0.315 29.137 29.460 -0.013 0.000 1.145 301 W HN 0.328 nan 8.180 nan 0.000 0.502 302 A N -0.364 122.634 122.820 0.297 0.000 1.972 302 A HA -0.174 4.232 4.320 0.144 0.000 0.219 302 A C 1.834 179.476 177.584 0.097 0.000 1.169 302 A CA 2.211 54.353 52.037 0.175 0.000 0.635 302 A CB -1.146 17.926 19.000 0.120 0.000 0.810 302 A HN 0.262 nan 8.150 nan 0.000 0.446 303 T N -1.582 112.978 114.554 0.011 0.000 2.812 303 T HA -0.152 4.285 4.350 0.144 0.000 0.264 303 T C 1.481 175.990 174.700 -0.318 0.000 1.042 303 T CA 1.299 63.227 62.100 -0.287 0.000 1.140 303 T CB -0.319 68.214 68.868 -0.557 0.000 0.870 303 T HN 0.704 nan 8.240 nan 0.000 0.445 304 W N 1.797 122.970 121.300 -0.212 0.000 2.354 304 W HA -0.105 4.629 4.660 0.123 0.000 0.315 304 W C 2.820 179.417 176.519 0.130 0.000 1.206 304 W CA 1.185 58.571 57.345 0.068 0.000 1.290 304 W CB -1.307 28.216 29.460 0.105 0.000 1.152 304 W HN 0.135 nan 8.180 nan 0.000 0.489 305 T N -0.373 114.393 114.554 0.354 0.000 2.684 305 T HA -0.223 4.213 4.350 0.144 0.000 0.267 305 T C 1.912 176.710 174.700 0.163 0.000 1.036 305 T CA 2.020 64.263 62.100 0.237 0.000 1.148 305 T CB -0.726 68.258 68.868 0.192 0.000 0.863 305 T HN 0.020 nan 8.240 nan 0.000 0.436 306 S N 0.723 116.497 115.700 0.125 0.000 2.356 306 S HA -0.046 4.511 4.470 0.144 0.000 0.223 306 S C 1.642 176.310 174.600 0.113 0.000 1.032 306 S CA 0.948 59.199 58.200 0.085 0.000 1.005 306 S CB -0.502 62.726 63.200 0.047 0.000 0.867 306 S HN 0.489 nan 8.310 nan 0.000 0.449 307 F N 2.043 122.002 119.950 0.015 0.000 2.102 307 F HA -0.091 4.522 4.527 0.144 0.000 0.298 307 F C 1.922 177.779 175.800 0.096 0.000 1.105 307 F CA 1.029 59.079 58.000 0.083 0.000 1.239 307 F CB -0.467 38.668 39.000 0.224 0.000 0.991 307 F HN 0.150 nan 8.300 nan 0.000 0.474 308 L N 0.379 121.689 121.223 0.145 0.000 2.131 308 L HA -0.143 4.283 4.340 0.144 0.000 0.210 308 L C 2.615 179.451 176.870 -0.057 0.000 1.092 308 L CA 2.106 56.966 54.840 0.033 0.000 0.759 308 L CB -1.136 41.008 42.059 0.143 0.000 0.903 308 L HN 0.323 nan 8.230 nan 0.000 0.435 309 S N -1.630 114.058 115.700 -0.019 0.000 2.474 309 S HA -0.009 4.548 4.470 0.144 0.000 0.235 309 S C 1.704 176.261 174.600 -0.072 0.000 0.997 309 S CA 0.658 58.842 58.200 -0.027 0.000 0.949 309 S CB -0.791 62.413 63.200 0.006 0.000 0.766 309 S HN 0.473 nan 8.310 nan 0.000 0.517 310 G N 0.855 109.571 108.800 -0.141 0.000 3.277 310 G HA2 0.471 4.518 3.960 0.144 0.000 0.243 310 G HA3 0.471 4.518 3.960 0.144 0.000 0.243 310 G C 0.113 174.877 174.900 -0.226 0.000 1.107 310 G CA 0.312 45.317 45.100 -0.159 0.000 0.771 310 G HN 0.777 nan 8.290 nan 0.000 0.544 311 V N -3.314 116.436 119.914 -0.274 0.000 3.102 311 V HA 0.590 4.796 4.120 0.144 0.000 0.312 311 V C -0.190 175.825 176.094 -0.131 0.000 1.135 311 V CA -1.211 60.946 62.300 -0.239 0.000 1.022 311 V CB 2.051 33.642 31.823 -0.387 0.000 1.056 311 V HN -0.031 nan 8.190 nan 0.000 0.436 312 N N 1.075 119.727 118.700 -0.080 0.000 2.187 312 N HA 0.246 5.072 4.740 0.144 0.000 0.212 312 N C 0.398 175.886 175.510 -0.035 0.000 1.152 312 N CA 0.251 53.271 53.050 -0.050 0.000 0.872 312 N CB 0.973 39.441 38.487 -0.032 0.000 1.025 312 N HN 0.921 nan 8.380 nan 0.000 0.514 313 I N -1.312 119.243 120.570 -0.025 0.000 3.156 313 I HA 0.235 4.492 4.170 0.144 0.000 0.306 313 I C 0.600 176.708 176.117 -0.016 0.000 1.048 313 I CA -0.896 60.405 61.300 0.003 0.000 1.207 313 I CB 0.654 38.680 38.000 0.044 0.000 1.456 313 I HN -0.201 nan 8.210 nan 0.000 0.616 314 Q N 2.375 122.172 119.800 -0.005 0.000 2.313 314 Q HA 0.338 4.764 4.340 0.144 0.000 0.266 314 Q C -1.316 174.673 176.000 -0.017 0.000 0.989 314 Q CA -0.300 55.484 55.803 -0.031 0.000 0.890 314 Q CB 0.845 29.576 28.738 -0.011 0.000 1.200 314 Q HN 0.563 nan 8.270 nan 0.000 0.396 315 I N 5.370 125.914 120.570 -0.043 0.000 2.439 315 I HA 0.275 4.532 4.170 0.144 0.000 0.285 315 I C -0.762 175.337 176.117 -0.031 0.000 1.021 315 I CA -0.637 60.657 61.300 -0.009 0.000 1.091 315 I CB 1.449 39.497 38.000 0.080 0.000 1.242 315 I HN 0.435 nan 8.210 nan 0.000 0.439 316 V N 5.055 124.971 119.914 0.002 0.000 2.435 316 V HA 0.630 4.836 4.120 0.144 0.000 0.290 316 V C 0.781 176.940 176.094 0.108 0.000 1.030 316 V CA -0.657 61.645 62.300 0.003 0.000 0.881 316 V CB 1.707 33.533 31.823 0.005 0.000 0.983 316 V HN 0.870 nan 8.190 nan 0.000 0.445 317 G N 1.786 110.607 108.800 0.035 0.000 2.353 317 G HA2 0.452 4.498 3.960 0.144 0.000 0.284 317 G HA3 0.452 4.498 3.960 0.144 0.000 0.284 317 G C -0.143 174.787 174.900 0.050 0.000 1.172 317 G CA -0.006 45.111 45.100 0.029 0.000 0.854 317 G HN 0.765 nan 8.290 nan 0.000 0.485 318 D N 0.401 120.835 120.400 0.057 0.000 3.106 318 D HA -0.016 4.711 4.640 0.144 0.000 0.216 318 D C 1.424 177.738 176.300 0.025 0.000 1.540 318 D CA 0.075 54.103 54.000 0.046 0.000 1.389 318 D CB 0.110 40.940 40.800 0.049 0.000 1.080 318 D HN 0.180 nan 8.370 nan 0.000 0.270 319 D N 0.453 120.867 120.400 0.024 0.000 2.218 319 D HA -0.099 4.627 4.640 0.144 0.000 0.204 319 D C 2.076 178.342 176.300 -0.057 0.000 0.976 319 D CA 0.343 54.348 54.000 0.008 0.000 0.853 319 D CB -0.044 40.762 40.800 0.010 0.000 0.939 319 D HN 0.175 nan 8.370 nan 0.000 0.481 320 L N 0.626 121.769 121.223 -0.134 0.000 2.046 320 L HA -0.162 4.265 4.340 0.144 0.000 0.208 320 L C 2.171 178.886 176.870 -0.258 0.000 1.077 320 L CA 2.013 56.624 54.840 -0.381 0.000 0.747 320 L CB -0.522 41.066 42.059 -0.784 0.000 0.896 320 L HN 0.122 nan 8.230 nan 0.000 0.432 321 T N -5.962 108.521 114.554 -0.119 0.000 2.999 321 T HA 0.083 4.520 4.350 0.144 0.000 0.247 321 T C 1.146 175.846 174.700 -0.000 0.000 1.012 321 T CA 0.406 62.490 62.100 -0.027 0.000 1.048 321 T CB -0.107 68.801 68.868 0.066 0.000 1.020 321 T HN 0.069 nan 8.240 nan 0.000 0.478 322 V N 2.561 122.487 119.914 0.021 0.000 4.766 322 V HA -0.295 3.911 4.120 0.144 0.000 0.260 322 V C 0.453 176.580 176.094 0.055 0.000 0.542 322 V CA 1.369 63.700 62.300 0.052 0.000 0.766 322 V CB -2.554 29.324 31.823 0.092 0.000 0.697 322 V HN 0.972 nan 8.190 nan 0.000 1.171 323 T N -0.181 114.404 114.554 0.052 0.000 3.897 323 T HA -0.289 4.148 4.350 0.144 0.000 0.353 323 T C 0.147 174.868 174.700 0.034 0.000 0.758 323 T CA 1.461 63.589 62.100 0.046 0.000 1.883 323 T CB -1.360 67.536 68.868 0.046 0.000 1.849 323 T HN 1.130 nan 8.240 nan 0.000 0.791 324 N N 0.602 119.319 118.700 0.028 0.000 2.407 324 N HA 0.254 5.080 4.740 0.144 0.000 0.277 324 N C -2.042 173.464 175.510 -0.008 0.000 0.995 324 N CA -2.232 50.831 53.050 0.022 0.000 0.903 324 N CB 2.248 40.762 38.487 0.044 0.000 1.218 324 N HN -0.120 nan 8.380 nan 0.000 0.487 325 P HA -0.158 nan 4.420 nan 0.000 0.216 325 P C 0.894 178.160 177.300 -0.057 0.000 1.157 325 P CA 1.725 64.798 63.100 -0.045 0.000 0.880 325 P CB 0.409 32.086 31.700 -0.038 0.000 0.791 326 K N -0.889 119.486 120.400 -0.041 0.000 2.057 326 K HA -0.103 4.304 4.320 0.144 0.000 0.207 326 K C 2.266 178.818 176.600 -0.079 0.000 1.049 326 K CA 1.070 57.324 56.287 -0.055 0.000 0.931 326 K CB -0.237 32.247 32.500 -0.027 0.000 0.714 326 K HN -0.003 nan 8.250 nan 0.000 0.440 327 R N 0.908 121.359 120.500 -0.081 0.000 2.073 327 R HA -0.060 4.367 4.340 0.144 0.000 0.234 327 R C 2.312 178.618 176.300 0.010 0.000 1.134 327 R CA 1.191 57.249 56.100 -0.071 0.000 0.952 327 R CB -0.734 29.483 30.300 -0.139 0.000 0.850 327 R HN 0.271 nan 8.270 nan 0.000 0.433 328 I N 0.835 121.397 120.570 -0.014 0.000 2.208 328 I HA -0.278 3.979 4.170 0.144 0.000 0.245 328 I C 2.564 178.621 176.117 -0.099 0.000 1.097 328 I CA 1.467 62.752 61.300 -0.025 0.000 1.363 328 I CB -0.471 37.463 38.000 -0.109 0.000 1.051 328 I HN 0.104 nan 8.210 nan 0.000 0.413 329 A N -0.028 122.717 122.820 -0.125 0.000 1.908 329 A HA -0.306 4.100 4.320 0.144 0.000 0.218 329 A C 2.301 179.804 177.584 -0.135 0.000 1.181 329 A CA 1.994 53.944 52.037 -0.144 0.000 0.627 329 A CB -0.734 18.190 19.000 -0.127 0.000 0.818 329 A HN 0.514 nan 8.150 nan 0.000 0.445 330 Q N -0.597 119.107 119.800 -0.160 0.000 2.061 330 Q HA -0.147 4.279 4.340 0.144 0.000 0.204 330 Q C 2.216 178.081 176.000 -0.225 0.000 0.984 330 Q CA 1.849 57.468 55.803 -0.307 0.000 0.846 330 Q CB -0.387 28.035 28.738 -0.528 0.000 0.902 330 Q HN 0.617 nan 8.270 nan 0.000 0.421 331 A N -0.290 122.560 122.820 0.050 0.000 1.908 331 A HA -0.161 4.245 4.320 0.144 0.000 0.218 331 A C 2.212 180.010 177.584 0.357 0.000 1.181 331 A CA 1.653 53.889 52.037 0.331 0.000 0.627 331 A CB -0.790 18.509 19.000 0.498 0.000 0.818 331 A HN 0.321 nan 8.150 nan 0.000 0.445 332 V N 0.022 120.068 119.914 0.220 0.000 2.270 332 V HA -0.221 3.986 4.120 0.144 0.000 0.245 332 V C 2.645 178.796 176.094 0.096 0.000 1.043 332 V CA 2.143 64.537 62.300 0.157 0.000 1.014 332 V CB -0.654 31.058 31.823 -0.186 0.000 0.645 332 V HN 0.649 nan 8.190 nan 0.000 0.447 333 E N 0.566 120.763 120.200 -0.005 0.000 2.110 333 E HA -0.222 4.214 4.350 0.144 0.000 0.193 333 E C 2.049 178.643 176.600 -0.011 0.000 0.988 333 E CA 1.303 57.683 56.400 -0.033 0.000 0.804 333 E CB -0.020 29.625 29.700 -0.092 0.000 0.745 333 E HN 0.561 nan 8.360 nan 0.000 0.458 334 K N 0.308 120.702 120.400 -0.011 0.000 2.444 334 K HA 0.048 4.455 4.320 0.144 0.000 0.193 334 K C 0.042 176.708 176.600 0.110 0.000 1.024 334 K CA 0.003 56.300 56.287 0.017 0.000 1.077 334 K CB 0.233 32.713 32.500 -0.033 0.000 0.833 334 K HN 0.013 nan 8.250 nan 0.000 0.517 335 K N -0.359 120.131 120.400 0.150 0.000 3.257 335 K HA -0.245 4.162 4.320 0.144 0.000 0.270 335 K C 0.545 177.259 176.600 0.190 0.000 0.984 335 K CA 0.238 56.631 56.287 0.177 0.000 0.739 335 K CB -1.460 31.116 32.500 0.126 0.000 1.351 335 K HN 0.337 nan 8.250 nan 0.000 0.463 336 A N -0.444 122.514 122.820 0.229 0.000 1.975 336 A HA 0.069 4.476 4.320 0.144 0.000 0.215 336 A C 1.087 178.817 177.584 0.244 0.000 1.170 336 A CA 1.261 53.456 52.037 0.263 0.000 0.656 336 A CB 0.013 19.153 19.000 0.233 0.000 0.821 336 A HN 0.820 nan 8.150 nan 0.000 0.449 337 C N -2.956 116.355 119.300 0.017 0.000 3.336 337 C HA 0.753 5.299 4.460 0.144 0.000 0.339 337 C C -0.307 174.276 174.990 -0.678 0.000 1.468 337 C CA -0.186 58.718 59.018 -0.190 0.000 1.287 337 C CB 1.324 28.923 27.740 -0.235 0.000 1.682 337 C HN 0.489 nan 8.230 nan 0.000 0.451 338 N N -0.941 117.302 118.700 -0.761 0.000 2.232 338 N HA 0.311 5.138 4.740 0.144 0.000 0.240 338 N C -0.758 174.298 175.510 -0.757 0.000 1.307 338 N CA 0.051 52.542 53.050 -0.932 0.000 0.859 338 N CB 0.318 38.589 38.487 -0.359 0.000 1.260 338 N HN 1.056 nan 8.380 nan 0.000 0.501 339 C N 0.595 119.466 119.300 -0.715 0.000 2.891 339 C HA 0.689 5.235 4.460 0.144 0.000 0.342 339 C C -1.544 173.386 174.990 -0.100 0.000 1.126 339 C CA -1.146 57.737 59.018 -0.225 0.000 1.322 339 C CB 0.360 28.040 27.740 -0.100 0.000 1.763 339 C HN 0.421 nan 8.230 nan 0.000 0.491 340 L N 5.433 126.795 121.223 0.232 0.000 2.275 340 L HA 0.702 5.129 4.340 0.144 0.000 0.288 340 L C -0.528 176.431 176.870 0.149 0.000 1.046 340 L CA -0.150 54.860 54.840 0.284 0.000 0.805 340 L CB 1.214 43.503 42.059 0.384 0.000 1.193 340 L HN 0.743 nan 8.230 nan 0.000 0.426 341 L N 5.246 126.536 121.223 0.111 0.000 2.331 341 L HA 0.382 4.809 4.340 0.144 0.000 0.278 341 L C -0.787 176.137 176.870 0.089 0.000 1.106 341 L CA 0.163 55.056 54.840 0.087 0.000 0.824 341 L CB 1.050 43.152 42.059 0.072 0.000 1.142 341 L HN 0.698 nan 8.230 nan 0.000 0.443 342 L N 5.901 127.173 121.223 0.081 0.000 2.277 342 L HA 0.425 4.851 4.340 0.144 0.000 0.284 342 L C -0.680 176.232 176.870 0.070 0.000 1.028 342 L CA -0.013 54.871 54.840 0.074 0.000 0.835 342 L CB 0.466 42.568 42.059 0.071 0.000 1.215 342 L HN 0.527 nan 8.230 nan 0.000 0.425 343 K N 4.184 124.622 120.400 0.063 0.000 2.404 343 K HA 0.226 4.633 4.320 0.144 0.000 0.257 343 K C 1.119 177.745 176.600 0.043 0.000 1.026 343 K CA -0.302 56.018 56.287 0.056 0.000 0.951 343 K CB 1.580 34.110 32.500 0.049 0.000 1.203 343 K HN 0.587 nan 8.250 nan 0.000 0.446 344 V N 0.614 120.554 119.914 0.043 0.000 2.392 344 V HA -0.313 3.893 4.120 0.144 0.000 0.249 344 V C 1.749 177.843 176.094 0.001 0.000 1.059 344 V CA 2.044 64.358 62.300 0.024 0.000 1.051 344 V CB -0.553 31.281 31.823 0.019 0.000 0.658 344 V HN 0.859 nan 8.190 nan 0.000 0.455 345 N N 0.381 119.079 118.700 -0.002 0.000 2.512 345 N HA -0.179 4.648 4.740 0.144 0.000 0.183 345 N C 1.744 177.255 175.510 0.001 0.000 1.073 345 N CA 1.466 54.509 53.050 -0.012 0.000 0.911 345 N CB -0.340 38.136 38.487 -0.019 0.000 0.964 345 N HN 0.718 nan 8.380 nan 0.000 0.447 346 Q N 0.039 119.848 119.800 0.014 0.000 2.311 346 Q HA 0.125 4.552 4.340 0.144 0.000 0.203 346 Q C 1.744 177.758 176.000 0.023 0.000 0.954 346 Q CA 0.695 56.511 55.803 0.023 0.000 0.885 346 Q CB 0.347 29.107 28.738 0.036 0.000 0.963 346 Q HN 0.450 nan 8.270 nan 0.000 0.471 347 I N -1.920 118.660 120.570 0.017 0.000 3.445 347 I HA 0.119 4.376 4.170 0.144 0.000 0.288 347 I C 0.935 177.055 176.117 0.005 0.000 1.198 347 I CA 0.901 62.210 61.300 0.014 0.000 1.417 347 I CB 0.772 38.782 38.000 0.016 0.000 1.205 347 I HN 0.294 nan 8.210 nan 0.000 0.448 348 G N 1.051 109.849 108.800 -0.003 0.000 2.179 348 G HA2 -0.221 3.826 3.960 0.144 0.000 0.220 348 G HA3 -0.221 3.826 3.960 0.144 0.000 0.220 348 G C 0.251 175.141 174.900 -0.017 0.000 0.990 348 G CA 0.268 45.361 45.100 -0.011 0.000 0.646 348 G HN 0.740 nan 8.290 nan 0.000 0.517 349 S N -1.776 113.914 115.700 -0.017 0.000 2.570 349 S HA 0.685 5.241 4.470 0.144 0.000 0.270 349 S C 0.789 175.378 174.600 -0.018 0.000 1.149 349 S CA 0.105 58.293 58.200 -0.020 0.000 0.837 349 S CB 1.929 65.128 63.200 -0.001 0.000 1.124 349 S HN 0.801 nan 8.310 nan 0.000 0.465 350 V N 1.730 121.632 119.914 -0.021 0.000 2.358 350 V HA -0.121 4.085 4.120 0.144 0.000 0.246 350 V C 2.687 178.798 176.094 0.029 0.000 1.047 350 V CA 2.583 64.892 62.300 0.016 0.000 1.035 350 V CB -1.309 30.540 31.823 0.043 0.000 0.658 350 V HN 1.028 nan 8.190 nan 0.000 0.452 351 T N -0.239 114.324 114.554 0.015 0.000 2.708 351 T HA -0.205 4.232 4.350 0.144 0.000 0.266 351 T C 1.808 176.511 174.700 0.005 0.000 1.037 351 T CA 1.748 63.853 62.100 0.008 0.000 1.146 351 T CB -0.238 68.635 68.868 0.008 0.000 0.865 351 T HN 0.593 nan 8.240 nan 0.000 0.435 352 E N 0.847 121.050 120.200 0.005 0.000 2.153 352 E HA -0.068 4.368 4.350 0.144 0.000 0.194 352 E C 2.562 179.166 176.600 0.006 0.000 0.988 352 E CA 1.055 57.456 56.400 0.002 0.000 0.811 352 E CB -0.077 29.624 29.700 0.001 0.000 0.746 352 E HN 0.320 nan 8.360 nan 0.000 0.466 353 S N 0.861 116.571 115.700 0.017 0.000 2.356 353 S HA -0.124 4.432 4.470 0.144 0.000 0.223 353 S C 2.047 176.663 174.600 0.027 0.000 1.032 353 S CA 0.801 59.018 58.200 0.029 0.000 1.005 353 S CB -0.164 63.066 63.200 0.050 0.000 0.867 353 S HN 0.197 nan 8.310 nan 0.000 0.449 354 I N 1.699 122.284 120.570 0.025 0.000 2.163 354 I HA -0.280 3.977 4.170 0.144 0.000 0.243 354 I C 2.723 178.837 176.117 -0.004 0.000 1.085 354 I CA 1.335 62.642 61.300 0.011 0.000 1.347 354 I CB -0.486 37.515 38.000 0.002 0.000 1.044 354 I HN 0.342 nan 8.210 nan 0.000 0.408 355 Q N 0.553 120.347 119.800 -0.010 0.000 2.096 355 Q HA -0.236 4.191 4.340 0.144 0.000 0.204 355 Q C 2.467 178.448 176.000 -0.031 0.000 0.982 355 Q CA 1.953 57.743 55.803 -0.022 0.000 0.850 355 Q CB -0.342 28.383 28.738 -0.022 0.000 0.901 355 Q HN 0.610 nan 8.270 nan 0.000 0.422 356 A N 0.338 123.145 122.820 -0.023 0.000 1.877 356 A HA -0.233 4.174 4.320 0.144 0.000 0.216 356 A C 2.332 179.898 177.584 -0.029 0.000 1.186 356 A CA 1.431 53.449 52.037 -0.032 0.000 0.620 356 A CB -1.299 17.695 19.000 -0.009 0.000 0.822 356 A HN 0.601 nan 8.150 nan 0.000 0.443 357 C N -0.265 119.033 119.300 -0.003 0.000 2.413 357 C HA -0.121 4.426 4.460 0.144 0.000 0.277 357 C C 2.713 177.695 174.990 -0.013 0.000 1.228 357 C CA 1.695 60.718 59.018 0.009 0.000 1.731 357 C CB -0.963 26.788 27.740 0.019 0.000 2.042 357 C HN 0.526 nan 8.230 nan 0.000 0.468 358 K N 0.264 120.650 120.400 -0.024 0.000 2.097 358 K HA -0.100 4.306 4.320 0.144 0.000 0.206 358 K C 1.822 178.386 176.600 -0.061 0.000 1.049 358 K CA 1.082 57.349 56.287 -0.034 0.000 0.933 358 K CB -0.937 31.544 32.500 -0.032 0.000 0.717 358 K HN 0.499 nan 8.250 nan 0.000 0.442 359 L N 1.035 122.207 121.223 -0.086 0.000 2.056 359 L HA -0.083 4.343 4.340 0.144 0.000 0.207 359 L C 2.246 178.989 176.870 -0.212 0.000 1.078 359 L CA 1.689 56.447 54.840 -0.137 0.000 0.749 359 L CB -0.720 41.252 42.059 -0.146 0.000 0.901 359 L HN 0.140 nan 8.230 nan 0.000 0.433 360 A N -1.147 121.545 122.820 -0.214 0.000 1.883 360 A HA -0.292 4.115 4.320 0.144 0.000 0.217 360 A C 2.175 179.692 177.584 -0.111 0.000 1.186 360 A CA 1.949 53.816 52.037 -0.283 0.000 0.624 360 A CB -0.646 18.326 19.000 -0.048 0.000 0.822 360 A HN 0.611 nan 8.150 nan 0.000 0.444 361 Q N 0.058 119.842 119.800 -0.026 0.000 2.135 361 Q HA -0.178 4.249 4.340 0.144 0.000 0.204 361 Q C 2.414 178.403 176.000 -0.019 0.000 0.981 361 Q CA 2.017 57.825 55.803 0.009 0.000 0.856 361 Q CB -0.343 28.398 28.738 0.006 0.000 0.902 361 Q HN 0.870 nan 8.270 nan 0.000 0.425 362 S N 0.532 116.196 115.700 -0.060 0.000 2.423 362 S HA -0.078 4.478 4.470 0.144 0.000 0.231 362 S C 1.393 175.951 174.600 -0.069 0.000 1.014 362 S CA 0.890 59.054 58.200 -0.061 0.000 0.965 362 S CB -0.070 63.085 63.200 -0.074 0.000 0.785 362 S HN 0.293 nan 8.310 nan 0.000 0.495 363 N N 1.186 119.814 118.700 -0.120 0.000 2.322 363 N HA 0.188 5.015 4.740 0.144 0.000 0.194 363 N C 1.131 176.666 175.510 0.041 0.000 1.126 363 N CA 0.731 53.711 53.050 -0.118 0.000 0.845 363 N CB 0.543 38.825 38.487 -0.341 0.000 0.976 363 N HN 0.707 nan 8.380 nan 0.000 0.475 364 G N 0.131 108.980 108.800 0.082 0.000 2.157 364 G HA2 -0.218 3.829 3.960 0.144 0.000 0.248 364 G HA3 -0.218 3.829 3.960 0.144 0.000 0.248 364 G C -0.368 174.692 174.900 0.266 0.000 0.979 364 G CA -0.287 44.901 45.100 0.147 0.000 0.650 364 G HN 0.185 nan 8.290 nan 0.000 0.529 365 W N 0.810 122.099 121.300 -0.019 0.000 2.237 365 W HA 0.648 5.393 4.660 0.141 0.000 0.335 365 W C 1.077 177.580 176.519 -0.027 0.000 1.230 365 W CA -0.215 57.121 57.345 -0.016 0.000 1.253 365 W CB 0.426 29.882 29.460 -0.006 0.000 1.129 365 W HN 0.428 nan 8.180 nan 0.000 0.590 366 G N 0.281 109.172 108.800 0.152 0.000 2.599 366 G HA2 0.500 4.546 3.960 0.144 0.000 0.264 366 G HA3 0.500 4.546 3.960 0.144 0.000 0.264 366 G C -1.453 173.531 174.900 0.141 0.000 1.200 366 G CA -0.527 44.620 45.100 0.079 0.000 0.896 366 G HN 0.286 nan 8.290 nan 0.000 0.536 367 V N 0.985 120.957 119.914 0.096 0.000 2.623 367 V HA 0.439 4.646 4.120 0.144 0.000 0.304 367 V C -0.234 175.906 176.094 0.077 0.000 1.054 367 V CA -0.539 61.824 62.300 0.104 0.000 0.882 367 V CB 1.801 33.679 31.823 0.092 0.000 1.002 367 V HN 0.812 nan 8.190 nan 0.000 0.424 368 M N 5.319 124.966 119.600 0.078 0.000 2.072 368 M HA 0.560 5.127 4.480 0.144 0.000 0.331 368 M C -1.031 175.303 176.300 0.057 0.000 1.004 368 M CA -0.486 54.854 55.300 0.066 0.000 0.952 368 M CB 1.387 34.026 32.600 0.066 0.000 1.511 368 M HN 0.490 nan 8.290 nan 0.000 0.422 369 V N 3.649 123.589 119.914 0.044 0.000 2.637 369 V HA 0.223 4.430 4.120 0.144 0.000 0.296 369 V C 0.202 176.317 176.094 0.035 0.000 1.046 369 V CA 0.074 62.399 62.300 0.042 0.000 1.066 369 V CB 1.349 33.189 31.823 0.030 0.000 0.968 369 V HN 0.893 nan 8.190 nan 0.000 0.483 370 S N 2.819 118.557 115.700 0.063 0.000 2.521 370 S HA 0.500 5.056 4.470 0.144 0.000 0.295 370 S C -0.315 174.383 174.600 0.163 0.000 1.098 370 S CA -0.861 57.402 58.200 0.106 0.000 0.999 370 S CB 0.751 64.033 63.200 0.137 0.000 1.034 370 S HN 0.984 nan 8.310 nan 0.000 0.483 371 H N 2.408 121.476 119.070 -0.004 0.000 2.703 371 H HA 0.563 5.131 4.556 0.021 0.000 0.377 371 H C 0.033 175.362 175.328 0.001 0.000 1.392 371 H CA -0.916 55.127 56.048 -0.009 0.000 1.458 371 H CB 0.419 30.166 29.762 -0.025 0.000 1.529 371 H HN 0.314 nan 8.280 nan 0.000 0.619 372 R N -0.175 120.287 120.500 -0.064 0.000 2.856 372 R HA 0.187 4.613 4.340 0.144 0.000 0.258 372 R C 1.153 177.255 176.300 -0.329 0.000 1.066 372 R CA -0.551 55.439 56.100 -0.184 0.000 1.045 372 R CB 1.408 31.659 30.300 -0.081 0.000 1.178 372 R HN 0.837 nan 8.270 nan 0.000 0.499 373 S N -0.172 115.372 115.700 -0.260 0.000 2.383 373 S HA -0.058 4.498 4.470 0.144 0.000 0.227 373 S C 1.233 175.749 174.600 -0.141 0.000 1.026 373 S CA 1.033 59.097 58.200 -0.226 0.000 0.981 373 S CB -0.113 62.984 63.200 -0.172 0.000 0.818 373 S HN 0.747 nan 8.310 nan 0.000 0.472 374 G N 2.523 111.258 108.800 -0.109 0.000 2.546 374 G HA2 0.448 4.495 3.960 0.144 0.000 0.320 374 G HA3 0.448 4.495 3.960 0.144 0.000 0.320 374 G C -0.244 174.623 174.900 -0.055 0.000 0.984 374 G CA -0.373 44.684 45.100 -0.071 0.000 1.183 374 G HN 0.045 nan 8.290 nan 0.000 0.443 375 E N 0.452 120.629 120.200 -0.038 0.000 2.285 375 E HA 0.640 5.076 4.350 0.144 0.000 0.254 375 E C 0.520 177.116 176.600 -0.007 0.000 1.011 375 E CA -0.350 56.042 56.400 -0.013 0.000 0.873 375 E CB 2.009 31.717 29.700 0.013 0.000 1.229 375 E HN 0.543 nan 8.360 nan 0.000 0.422 376 T N -2.978 111.578 114.554 0.003 0.000 2.742 376 T HA 0.198 4.635 4.350 0.144 0.000 0.282 376 T C 0.860 175.569 174.700 0.015 0.000 1.025 376 T CA -0.657 61.447 62.100 0.005 0.000 1.020 376 T CB 0.897 69.766 68.868 0.001 0.000 1.317 376 T HN 0.406 nan 8.240 nan 0.000 0.538 377 E N 0.315 120.526 120.200 0.017 0.000 2.472 377 E HA -0.112 4.324 4.350 0.144 0.000 0.200 377 E C 0.243 176.860 176.600 0.030 0.000 1.046 377 E CA 0.298 56.712 56.400 0.023 0.000 0.871 377 E CB -0.419 29.294 29.700 0.022 0.000 0.806 377 E HN 0.732 nan 8.360 nan 0.000 0.533 378 D N 2.078 122.499 120.400 0.034 0.000 2.455 378 D HA -0.040 4.686 4.640 0.144 0.000 0.241 378 D C 0.375 176.715 176.300 0.066 0.000 1.138 378 D CA 0.881 54.915 54.000 0.057 0.000 0.877 378 D CB 1.016 41.850 40.800 0.056 0.000 1.187 378 D HN 0.151 nan 8.370 nan 0.000 0.451 379 T N 1.155 115.760 114.554 0.085 0.000 3.174 379 T HA 0.026 4.463 4.350 0.144 0.000 0.269 379 T C 1.543 176.300 174.700 0.094 0.000 1.017 379 T CA -0.586 61.551 62.100 0.061 0.000 0.899 379 T CB -0.430 68.456 68.868 0.030 0.000 1.077 379 T HN 0.376 nan 8.240 nan 0.000 0.552 380 F N 3.288 123.241 119.950 0.006 0.000 2.120 380 F HA -0.082 4.528 4.527 0.137 0.000 0.300 380 F C 1.806 177.608 175.800 0.004 0.000 1.095 380 F CA 1.828 59.836 58.000 0.014 0.000 1.249 380 F CB -0.263 38.747 39.000 0.017 0.000 0.995 380 F HN 0.373 nan 8.300 nan 0.000 0.480 381 I N -1.408 119.285 120.570 0.205 0.000 2.614 381 I HA -0.051 4.206 4.170 0.144 0.000 0.258 381 I C 2.245 178.335 176.117 -0.045 0.000 1.189 381 I CA 1.171 62.533 61.300 0.104 0.000 1.462 381 I CB -1.190 36.874 38.000 0.107 0.000 1.092 381 I HN 0.119 nan 8.210 nan 0.000 0.442 382 A N 2.161 124.933 122.820 -0.080 0.000 1.858 382 A HA -0.224 4.182 4.320 0.144 0.000 0.216 382 A C 1.817 179.313 177.584 -0.147 0.000 1.190 382 A CA 2.316 54.277 52.037 -0.126 0.000 0.617 382 A CB -0.984 17.943 19.000 -0.122 0.000 0.827 382 A HN 0.491 nan 8.150 nan 0.000 0.443 383 D N -0.553 119.751 120.400 -0.161 0.000 2.149 383 D HA -0.135 4.592 4.640 0.144 0.000 0.198 383 D C 1.777 177.960 176.300 -0.194 0.000 0.990 383 D CA 1.202 55.119 54.000 -0.139 0.000 0.839 383 D CB -0.228 40.468 40.800 -0.174 0.000 0.948 383 D HN 0.333 nan 8.370 nan 0.000 0.460 384 L N 0.299 121.336 121.223 -0.310 0.000 1.989 384 L HA -0.142 4.285 4.340 0.144 0.000 0.211 384 L C 2.208 179.028 176.870 -0.083 0.000 1.071 384 L CA 1.414 56.135 54.840 -0.199 0.000 0.749 384 L CB -0.662 41.346 42.059 -0.086 0.000 0.890 384 L HN 0.026 nan 8.230 nan 0.000 0.431 385 V N -1.247 118.625 119.914 -0.070 0.000 2.490 385 V HA -0.217 3.990 4.120 0.144 0.000 0.250 385 V C 2.373 178.433 176.094 -0.057 0.000 1.061 385 V CA 1.748 64.021 62.300 -0.046 0.000 1.064 385 V CB 0.045 31.844 31.823 -0.040 0.000 0.670 385 V HN 0.360 nan 8.190 nan 0.000 0.461 386 V N 0.630 120.491 119.914 -0.087 0.000 2.307 386 V HA -0.108 4.098 4.120 0.144 0.000 0.245 386 V C 2.682 178.752 176.094 -0.040 0.000 1.045 386 V CA 2.124 64.367 62.300 -0.095 0.000 1.024 386 V CB -1.322 30.393 31.823 -0.179 0.000 0.651 386 V HN 0.620 nan 8.190 nan 0.000 0.449 387 G N -0.614 108.178 108.800 -0.012 0.000 2.422 387 G HA2 -0.139 3.908 3.960 0.144 0.000 0.218 387 G HA3 -0.139 3.908 3.960 0.144 0.000 0.218 387 G C 1.487 176.383 174.900 -0.008 0.000 1.140 387 G CA 0.454 45.561 45.100 0.011 0.000 0.775 387 G HN 0.480 nan 8.290 nan 0.000 0.545 388 L N -0.388 120.826 121.223 -0.016 0.000 2.554 388 L HA 0.129 4.556 4.340 0.144 0.000 0.226 388 L C 1.150 178.016 176.870 -0.007 0.000 1.137 388 L CA -0.382 54.452 54.840 -0.009 0.000 0.863 388 L CB -0.119 41.939 42.059 -0.001 0.000 0.985 388 L HN 0.212 nan 8.230 nan 0.000 0.451 389 C N 0.564 119.856 119.300 -0.012 0.000 4.365 389 C HA -0.195 4.352 4.460 0.144 0.000 0.299 389 C C 2.273 177.258 174.990 -0.009 0.000 1.409 389 C CA 0.899 59.910 59.018 -0.013 0.000 2.007 389 C CB -2.765 24.970 27.740 -0.009 0.000 1.264 389 C HN 0.733 nan 8.230 nan 0.000 0.777 390 T N -2.854 111.698 114.554 -0.003 0.000 2.985 390 T HA 0.313 4.749 4.350 0.144 0.000 0.266 390 T C 1.821 176.527 174.700 0.009 0.000 1.076 390 T CA 2.082 64.188 62.100 0.010 0.000 1.135 390 T CB 0.029 68.912 68.868 0.025 0.000 0.890 390 T HN 2.262 nan 8.240 nan 0.000 0.480 391 G N 1.317 110.120 108.800 0.005 0.000 2.176 391 G HA2 -0.201 3.845 3.960 0.144 0.000 0.253 391 G HA3 -0.201 3.845 3.960 0.144 0.000 0.253 391 G C -0.121 174.816 174.900 0.062 0.000 0.979 391 G CA 0.242 45.347 45.100 0.008 0.000 0.641 391 G HN 1.077 nan 8.290 nan 0.000 0.530 392 Q N -1.058 118.784 119.800 0.070 0.000 2.327 392 Q HA 0.774 5.200 4.340 0.144 0.000 0.265 392 Q C -1.186 174.843 176.000 0.047 0.000 0.993 392 Q CA -1.091 54.765 55.803 0.088 0.000 0.885 392 Q CB 2.316 31.167 28.738 0.188 0.000 1.379 392 Q HN 0.702 nan 8.270 nan 0.000 0.408 393 I N 1.831 122.415 120.570 0.023 0.000 2.619 393 I HA 0.494 4.750 4.170 0.144 0.000 0.292 393 I C -1.757 174.324 176.117 -0.060 0.000 1.100 393 I CA -0.812 60.482 61.300 -0.010 0.000 1.043 393 I CB 2.192 40.185 38.000 -0.011 0.000 1.239 393 I HN 0.778 nan 8.210 nan 0.000 0.420 394 K N 4.135 124.474 120.400 -0.102 0.000 2.358 394 K HA 0.489 4.896 4.320 0.144 0.000 0.260 394 K C -0.752 175.569 176.600 -0.464 0.000 0.956 394 K CA -0.564 55.603 56.287 -0.201 0.000 0.834 394 K CB 1.884 34.307 32.500 -0.127 0.000 1.102 394 K HN 0.492 nan 8.250 nan 0.000 0.431 395 T N 1.851 116.089 114.554 -0.528 0.000 3.794 395 T HA 0.374 4.811 4.350 0.144 0.000 0.300 395 T C -0.224 174.238 174.700 -0.398 0.000 0.961 395 T CA 0.350 61.990 62.100 -0.766 0.000 1.025 395 T CB -0.334 68.237 68.868 -0.496 0.000 1.175 395 T HN 1.159 nan 8.240 nan 0.000 0.474 396 G N 1.038 109.711 108.800 -0.213 0.000 2.497 396 G HA2 0.406 4.453 3.960 0.144 0.000 0.686 396 G HA3 0.406 4.453 3.960 0.144 0.000 0.686 396 G C -0.068 175.038 174.900 0.344 0.000 1.288 396 G CA -0.388 44.836 45.100 0.207 0.000 0.899 396 G HN 0.842 nan 8.290 nan 0.000 0.608 397 A N 0.774 123.718 122.820 0.208 0.000 2.455 397 A HA 0.645 5.051 4.320 0.144 0.000 0.244 397 A C -1.120 176.451 177.584 -0.020 0.000 1.099 397 A CA 0.061 52.128 52.037 0.050 0.000 0.786 397 A CB 0.023 18.940 19.000 -0.139 0.000 1.051 397 A HN 0.867 nan 8.150 nan 0.000 0.508 398 P HA 0.275 nan 4.420 nan 0.000 0.218 398 P C -0.790 176.232 177.300 -0.463 0.000 1.793 398 P CA 0.145 62.992 63.100 -0.421 0.000 0.941 398 P CB -0.536 30.706 31.700 -0.763 0.000 1.919 399 C N 2.333 121.467 119.300 -0.278 0.000 3.006 399 C HA 0.586 5.132 4.460 0.144 0.000 0.359 399 C C -1.080 173.883 174.990 -0.044 0.000 1.103 399 C CA -0.236 58.665 59.018 -0.194 0.000 1.286 399 C CB 0.453 28.010 27.740 -0.305 0.000 1.694 399 C HN 0.595 nan 8.230 nan 0.000 0.511 400 R N 3.924 124.427 120.500 0.005 0.000 1.124 400 R HA -0.090 4.336 4.340 0.144 0.000 0.425 400 R C 0.576 176.901 176.300 0.043 0.000 1.336 400 R CA 0.614 56.732 56.100 0.030 0.000 0.984 400 R CB -1.344 28.975 30.300 0.031 0.000 3.079 400 R HN 0.887 nan 8.270 nan 0.000 0.509 401 S N 1.632 117.356 115.700 0.042 0.000 2.515 401 S HA -0.123 4.433 4.470 0.144 0.000 0.231 401 S C 1.635 176.257 174.600 0.037 0.000 0.987 401 S CA 1.068 59.295 58.200 0.045 0.000 0.936 401 S CB -0.021 63.204 63.200 0.041 0.000 0.766 401 S HN 0.711 nan 8.310 nan 0.000 0.528 402 E N 1.766 121.985 120.200 0.032 0.000 2.338 402 E HA -0.128 4.308 4.350 0.144 0.000 0.197 402 E C 1.407 178.017 176.600 0.017 0.000 1.007 402 E CA 0.673 57.088 56.400 0.025 0.000 0.849 402 E CB -0.064 29.651 29.700 0.024 0.000 0.774 402 E HN 0.351 nan 8.360 nan 0.000 0.506 403 R N 0.189 120.708 120.500 0.031 0.000 2.062 403 R HA 0.166 4.593 4.340 0.144 0.000 0.218 403 R C 2.443 178.733 176.300 -0.018 0.000 1.161 403 R CA 0.146 56.249 56.100 0.004 0.000 0.994 403 R CB -0.854 29.516 30.300 0.117 0.000 0.888 403 R HN 0.166 nan 8.270 nan 0.000 0.442 404 L N 1.580 122.874 121.223 0.118 0.000 2.191 404 L HA -0.004 4.423 4.340 0.144 0.000 0.212 404 L C 2.401 179.335 176.870 0.107 0.000 1.103 404 L CA 1.609 56.566 54.840 0.194 0.000 0.769 404 L CB -1.586 40.561 42.059 0.147 0.000 0.908 404 L HN 0.150 nan 8.230 nan 0.000 0.438 405 A N -0.215 122.630 122.820 0.041 0.000 1.940 405 A HA -0.246 4.161 4.320 0.144 0.000 0.219 405 A C 2.366 179.947 177.584 -0.004 0.000 1.176 405 A CA 1.762 53.815 52.037 0.026 0.000 0.631 405 A CB -0.295 18.716 19.000 0.019 0.000 0.814 405 A HN 0.251 nan 8.150 nan 0.000 0.446 406 K N -1.042 119.302 120.400 -0.093 0.000 2.025 406 K HA -0.041 4.365 4.320 0.144 0.000 0.207 406 K C 1.704 178.243 176.600 -0.102 0.000 1.049 406 K CA 1.506 57.693 56.287 -0.167 0.000 0.933 406 K CB -0.611 31.690 32.500 -0.333 0.000 0.714 406 K HN 0.570 nan 8.250 nan 0.000 0.438 407 Y N 1.463 121.827 120.300 0.107 0.000 2.181 407 Y HA -0.143 4.488 4.550 0.135 0.000 0.288 407 Y C 1.892 177.914 175.900 0.204 0.000 1.146 407 Y CA 0.917 59.153 58.100 0.225 0.000 1.164 407 Y CB -0.652 37.968 38.460 0.265 0.000 0.982 407 Y HN 0.124 nan 8.280 nan 0.000 0.515 408 N N 0.018 118.872 118.700 0.257 0.000 2.120 408 N HA -0.184 4.642 4.740 0.144 0.000 0.188 408 N C 1.906 177.475 175.510 0.098 0.000 1.024 408 N CA 1.348 54.498 53.050 0.167 0.000 0.852 408 N CB -0.497 38.059 38.487 0.115 0.000 1.003 408 N HN 0.350 nan 8.380 nan 0.000 0.424 409 Q N 0.974 120.804 119.800 0.051 0.000 2.124 409 Q HA 0.038 4.464 4.340 0.144 0.000 0.202 409 Q C 2.005 177.964 176.000 -0.069 0.000 0.977 409 Q CA 1.120 56.923 55.803 0.000 0.000 0.850 409 Q CB -0.366 28.364 28.738 -0.013 0.000 0.901 409 Q HN 0.378 nan 8.270 nan 0.000 0.429 410 L N -0.693 120.446 121.223 -0.140 0.000 2.083 410 L HA -0.160 4.266 4.340 0.144 0.000 0.209 410 L C 2.478 179.157 176.870 -0.318 0.000 1.083 410 L CA 1.124 55.707 54.840 -0.429 0.000 0.752 410 L CB -0.392 41.100 42.059 -0.945 0.000 0.899 410 L HN 0.356 nan 8.230 nan 0.000 0.433 411 M N -0.887 118.718 119.600 0.009 0.000 2.117 411 M HA -0.209 4.358 4.480 0.144 0.000 0.262 411 M C 2.454 178.774 176.300 0.033 0.000 1.065 411 M CA 1.735 57.115 55.300 0.134 0.000 1.114 411 M CB -0.439 32.283 32.600 0.204 0.000 1.361 411 M HN 0.176 nan 8.290 nan 0.000 0.408 412 R N 0.255 120.764 120.500 0.015 0.000 2.096 412 R HA -0.059 4.367 4.340 0.144 0.000 0.235 412 R C 2.050 178.340 176.300 -0.017 0.000 1.127 412 R CA 1.182 57.290 56.100 0.013 0.000 0.968 412 R CB -0.453 29.865 30.300 0.030 0.000 0.861 412 R HN 0.399 nan 8.270 nan 0.000 0.440 413 I N 0.705 121.222 120.570 -0.088 0.000 2.179 413 I HA -0.273 3.983 4.170 0.144 0.000 0.242 413 I C 2.661 178.654 176.117 -0.207 0.000 1.088 413 I CA 1.376 62.551 61.300 -0.207 0.000 1.357 413 I CB -0.324 37.440 38.000 -0.394 0.000 1.051 413 I HN 0.260 nan 8.210 nan 0.000 0.409 414 E N 1.215 121.322 120.200 -0.155 0.000 2.085 414 E HA -0.314 4.123 4.350 0.144 0.000 0.194 414 E C 2.130 178.711 176.600 -0.033 0.000 0.994 414 E CA 1.588 57.940 56.400 -0.080 0.000 0.801 414 E CB -0.097 29.599 29.700 -0.008 0.000 0.743 414 E HN 0.455 nan 8.360 nan 0.000 0.453 415 E N -0.012 120.181 120.200 -0.011 0.000 2.058 415 E HA -0.244 4.192 4.350 0.144 0.000 0.194 415 E C 1.936 178.543 176.600 0.013 0.000 0.997 415 E CA 1.221 57.627 56.400 0.009 0.000 0.801 415 E CB -0.210 29.502 29.700 0.020 0.000 0.746 415 E HN 0.359 nan 8.360 nan 0.000 0.450 416 A N 0.853 123.683 122.820 0.016 0.000 1.969 416 A HA -0.092 4.314 4.320 0.144 0.000 0.218 416 A C 2.169 179.781 177.584 0.047 0.000 1.169 416 A CA 0.897 52.964 52.037 0.050 0.000 0.635 416 A CB -0.424 18.641 19.000 0.108 0.000 0.810 416 A HN 0.317 nan 8.150 nan 0.000 0.445 417 L N -1.498 119.729 121.223 0.006 0.000 2.313 417 L HA 0.165 4.592 4.340 0.144 0.000 0.214 417 L C 1.807 178.687 176.870 0.016 0.000 1.119 417 L CA 0.397 55.241 54.840 0.008 0.000 0.809 417 L CB -0.947 41.084 42.059 -0.046 0.000 0.933 417 L HN 0.636 nan 8.230 nan 0.000 0.449 418 G N 1.743 110.551 108.800 0.014 0.000 2.547 418 G HA2 -0.417 3.630 3.960 0.144 0.000 0.271 418 G HA3 -0.417 3.630 3.960 0.144 0.000 0.271 418 G C 0.376 175.287 174.900 0.018 0.000 1.209 418 G CA 0.365 45.475 45.100 0.018 0.000 0.959 418 G HN 0.489 nan 8.290 nan 0.000 0.563 419 D N 0.444 120.855 120.400 0.020 0.000 2.392 419 D HA 0.035 4.762 4.640 0.144 0.000 0.228 419 D C 1.632 177.946 176.300 0.023 0.000 1.003 419 D CA 1.289 55.302 54.000 0.021 0.000 0.917 419 D CB 0.038 40.850 40.800 0.020 0.000 0.890 419 D HN 0.379 nan 8.370 nan 0.000 0.532 420 K N 0.168 120.581 120.400 0.023 0.000 2.404 420 K HA 0.295 4.701 4.320 0.144 0.000 0.194 420 K C 0.567 177.180 176.600 0.022 0.000 1.023 420 K CA -0.024 56.277 56.287 0.023 0.000 1.094 420 K CB 0.384 32.900 32.500 0.025 0.000 0.841 420 K HN 0.235 nan 8.250 nan 0.000 0.523 421 A N 1.989 124.821 122.820 0.021 0.000 2.440 421 A HA 0.365 4.772 4.320 0.144 0.000 0.251 421 A C -0.058 177.557 177.584 0.052 0.000 1.089 421 A CA -0.039 52.011 52.037 0.021 0.000 0.779 421 A CB 0.156 19.166 19.000 0.017 0.000 1.022 421 A HN 0.084 nan 8.150 nan 0.000 0.492 422 I N 2.659 123.265 120.570 0.060 0.000 2.418 422 I HA 0.276 4.532 4.170 0.144 0.000 0.287 422 I C -0.779 175.430 176.117 0.154 0.000 1.008 422 I CA -0.364 60.992 61.300 0.092 0.000 1.104 422 I CB 1.266 39.296 38.000 0.050 0.000 1.264 422 I HN 0.674 nan 8.210 nan 0.000 0.438 423 F N 5.774 125.746 119.950 0.037 0.000 2.420 423 F HA 0.598 5.210 4.527 0.142 0.000 0.342 423 F C 1.076 176.913 175.800 0.063 0.000 1.113 423 F CA -0.541 57.497 58.000 0.064 0.000 1.059 423 F CB 1.859 40.906 39.000 0.079 0.000 1.128 423 F HN 0.621 nan 8.300 nan 0.000 0.475 424 A N 4.914 127.409 122.820 -0.543 0.000 1.933 424 A HA 0.239 4.646 4.320 0.144 0.000 0.218 424 A C 1.960 179.270 177.584 -0.456 0.000 1.175 424 A CA 1.467 53.265 52.037 -0.397 0.000 0.628 424 A CB -1.581 17.265 19.000 -0.256 0.000 0.814 424 A HN 1.720 nan 8.150 nan 0.000 0.444 425 G N -0.723 107.479 108.800 -0.997 0.000 2.651 425 G HA2 -0.412 3.634 3.960 0.144 0.000 0.315 425 G HA3 -0.412 3.634 3.960 0.144 0.000 0.315 425 G C 0.916 175.770 174.900 -0.077 0.000 1.258 425 G CA 0.831 45.681 45.100 -0.418 0.000 1.002 425 G HN 0.577 nan 8.290 nan 0.000 0.551 426 R N 0.710 121.233 120.500 0.039 0.000 2.316 426 R HA 0.073 4.499 4.340 0.144 0.000 0.202 426 R C 1.709 178.085 176.300 0.126 0.000 1.029 426 R CA 1.141 57.322 56.100 0.135 0.000 1.018 426 R CB -0.112 30.247 30.300 0.098 0.000 0.888 426 R HN 0.412 nan 8.270 nan 0.000 0.471 427 K N 0.819 121.238 120.400 0.033 0.000 2.596 427 K HA 0.019 4.426 4.320 0.144 0.000 0.211 427 K C 0.770 177.324 176.600 -0.075 0.000 1.046 427 K CA -0.142 56.119 56.287 -0.043 0.000 1.202 427 K CB 0.134 32.605 32.500 -0.048 0.000 0.925 427 K HN 0.183 nan 8.250 nan 0.000 0.486 428 F N 0.057 119.939 119.950 -0.114 0.000 2.202 428 F HA -0.167 4.442 4.527 0.136 0.000 0.301 428 F C 1.633 177.394 175.800 -0.066 0.000 1.082 428 F CA 0.952 58.884 58.000 -0.113 0.000 1.313 428 F CB -0.342 38.591 39.000 -0.112 0.000 1.024 428 F HN -0.113 nan 8.300 nan 0.000 0.495 429 R N 0.138 120.116 120.500 -0.871 0.000 2.115 429 R HA -0.030 4.396 4.340 0.144 0.000 0.226 429 R C 0.005 176.147 176.300 -0.264 0.000 1.100 429 R CA 1.234 56.952 56.100 -0.636 0.000 0.980 429 R CB -0.404 29.473 30.300 -0.706 0.000 0.875 429 R HN 0.319 nan 8.270 nan 0.000 0.445 430 N N -0.765 117.810 118.700 -0.208 0.000 2.747 430 N HA 0.139 4.965 4.740 0.144 0.000 0.262 430 N C -2.549 172.912 175.510 -0.082 0.000 1.261 430 N CA -1.653 51.334 53.050 -0.104 0.000 0.809 430 N CB 1.602 40.040 38.487 -0.081 0.000 1.450 430 N HN -0.293 nan 8.380 nan 0.000 0.560 431 P HA -0.072 nan 4.420 nan 0.000 0.221 431 P C 0.329 177.609 177.300 -0.034 0.000 1.145 431 P CA 1.205 64.276 63.100 -0.049 0.000 0.795 431 P CB 0.290 31.966 31.700 -0.041 0.000 0.775 432 K N -0.941 119.441 120.400 -0.029 0.000 2.487 432 K HA 0.225 4.631 4.320 0.144 0.000 0.192 432 K C 0.955 177.543 176.600 -0.021 0.000 1.027 432 K CA -0.181 56.094 56.287 -0.020 0.000 1.054 432 K CB -0.053 32.438 32.500 -0.015 0.000 0.824 432 K HN 0.082 nan 8.250 nan 0.000 0.510 433 A N 2.069 124.871 122.820 -0.030 0.000 2.466 433 A HA 0.071 4.478 4.320 0.144 0.000 0.238 433 A C 0.014 177.586 177.584 -0.019 0.000 1.074 433 A CA 0.013 52.033 52.037 -0.029 0.000 0.774 433 A CB 0.235 19.209 19.000 -0.044 0.000 1.015 433 A HN 0.138 nan 8.150 nan 0.000 0.498 434 K N 0.000 120.392 120.400 -0.014 0.000 2.780 434 K HA 0.000 4.406 4.320 0.144 0.000 0.191 434 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 434 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 434 K HN 0.000 nan 8.250 nan 0.000 0.543