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 2pwy_1_A DATA FIRST_RESID 5 DATA SEQUENCE GPLLLKDRKG RAYLVFPKEG GVFHHHKGSV PHEALLEAGP GGVVRTHLGE DATA SEQUENCE ELSVHRPTLE EYLLHMKRSA TPTYPKDASA MVTLLDLAPG MRVLEAGTGS DATA SEQUENCE GGLTLFLARA VGEKGLVESY EARPHHLAQA ERNVRAFWQV ENVRFHLGKL DATA SEQUENCE EEAELEEAAY DGVALDLMEP WKVLEKAALA LKPDRFLVAY LPNITQVLEL DATA SEQUENCE VRAAEAHPFR LERVLEVGWR EWEVRLPVAH PRFQQVGHTA FLVALRRWKG DATA SEQUENCE S 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 5 G C 0.000 174.851 174.900 -0.082 0.000 0.946 5 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 6 P HA 0.554 nan 4.420 nan 0.000 0.274 6 P C -0.278 176.896 177.300 -0.210 0.000 1.256 6 P CA -0.447 62.485 63.100 -0.280 0.000 0.795 6 P CB 1.405 32.734 31.700 -0.618 0.000 1.038 7 L N 0.248 121.320 121.223 -0.252 0.000 2.334 7 L HA 0.524 4.867 4.340 0.006 0.000 0.270 7 L C 0.025 176.799 176.870 -0.160 0.000 1.018 7 L CA -1.201 53.533 54.840 -0.177 0.000 0.811 7 L CB 1.443 43.378 42.059 -0.206 0.000 1.271 7 L HN 0.236 nan 8.230 nan 0.000 0.443 8 L N 2.593 123.772 121.223 -0.073 0.000 2.325 8 L HA 0.542 4.886 4.340 0.006 0.000 0.281 8 L C -0.997 175.868 176.870 -0.010 0.000 1.004 8 L CA -0.029 54.779 54.840 -0.054 0.000 0.823 8 L CB 1.309 43.352 42.059 -0.027 0.000 1.236 8 L HN 0.376 nan 8.230 nan 0.000 0.415 9 L N 5.077 126.260 121.223 -0.067 0.000 2.309 9 L HA 0.583 4.926 4.340 0.006 0.000 0.282 9 L C -0.286 176.653 176.870 0.115 0.000 1.036 9 L CA -0.756 54.041 54.840 -0.071 0.000 0.806 9 L CB 1.391 43.221 42.059 -0.380 0.000 1.220 9 L HN 0.549 nan 8.230 nan 0.000 0.429 10 K N 1.678 122.161 120.400 0.138 0.000 2.397 10 K HA 0.355 4.679 4.320 0.006 0.000 0.253 10 K C -1.203 175.486 176.600 0.149 0.000 0.932 10 K CA -0.885 55.505 56.287 0.171 0.000 0.795 10 K CB 2.312 34.904 32.500 0.152 0.000 1.159 10 K HN 0.598 nan 8.250 nan 0.000 0.424 11 D N 0.575 121.111 120.400 0.227 0.000 2.466 11 D HA 0.199 4.842 4.640 0.006 0.000 0.262 11 D C 1.223 177.613 176.300 0.150 0.000 1.177 11 D CA -0.582 53.520 54.000 0.170 0.000 1.035 11 D CB 0.477 41.452 40.800 0.293 0.000 1.105 11 D HN 0.418 nan 8.370 nan 0.000 0.551 12 R N -0.642 119.937 120.500 0.131 0.000 2.148 12 R HA 0.060 4.404 4.340 0.006 0.000 0.227 12 R C 2.270 178.645 176.300 0.125 0.000 1.103 12 R CA 2.244 58.410 56.100 0.110 0.000 0.983 12 R CB -1.923 28.433 30.300 0.093 0.000 0.874 12 R HN 0.695 nan 8.270 nan 0.000 0.451 13 K N -0.511 119.989 120.400 0.167 0.000 2.486 13 K HA 0.328 4.651 4.320 0.006 0.000 0.194 13 K C 1.918 178.594 176.600 0.126 0.000 1.033 13 K CA 1.116 57.494 56.287 0.150 0.000 1.004 13 K CB -0.792 31.817 32.500 0.182 0.000 0.798 13 K HN 1.607 nan 8.250 nan 0.000 0.495 14 G N -2.179 106.698 108.800 0.129 0.000 2.157 14 G HA2 0.039 4.003 3.960 0.006 0.000 0.248 14 G HA3 0.039 4.003 3.960 0.006 0.000 0.248 14 G C 0.556 175.502 174.900 0.077 0.000 0.979 14 G CA 0.852 46.010 45.100 0.095 0.000 0.650 14 G HN 1.292 nan 8.290 nan 0.000 0.529 15 R N -0.200 120.363 120.500 0.106 0.000 2.537 15 R HA 0.805 5.149 4.340 0.006 0.000 0.280 15 R C 0.488 176.697 176.300 -0.151 0.000 1.058 15 R CA 1.231 57.321 56.100 -0.017 0.000 1.057 15 R CB 0.344 30.674 30.300 0.050 0.000 0.973 15 R HN 2.088 nan 8.270 nan 0.000 0.438 16 A N 1.783 124.392 122.820 -0.351 0.000 2.337 16 A HA 0.819 5.143 4.320 0.006 0.000 0.329 16 A C -1.276 175.937 177.584 -0.618 0.000 1.146 16 A CA -0.604 51.197 52.037 -0.395 0.000 0.800 16 A CB 0.971 19.681 19.000 -0.484 0.000 1.220 16 A HN 0.847 nan 8.150 nan 0.000 0.472 17 Y N 1.018 121.262 120.300 -0.094 0.000 2.386 17 Y HA 0.492 5.045 4.550 0.006 0.000 0.334 17 Y C -0.492 175.351 175.900 -0.095 0.000 1.002 17 Y CA -0.771 57.337 58.100 0.013 0.000 1.068 17 Y CB 1.907 40.490 38.460 0.205 0.000 1.203 17 Y HN 0.573 nan 8.280 nan 0.000 0.443 18 L N 4.431 125.712 121.223 0.097 0.000 2.265 18 L HA 0.682 5.026 4.340 0.006 0.000 0.288 18 L C -0.919 175.934 176.870 -0.028 0.000 1.058 18 L CA -0.409 54.417 54.840 -0.024 0.000 0.809 18 L CB 0.846 42.920 42.059 0.026 0.000 1.179 18 L HN 0.492 nan 8.230 nan 0.000 0.429 19 V N 5.829 125.608 119.914 -0.224 0.000 2.588 19 V HA 0.407 4.531 4.120 0.006 0.000 0.304 19 V C -0.697 175.180 176.094 -0.362 0.000 1.042 19 V CA -0.473 61.725 62.300 -0.172 0.000 0.877 19 V CB 1.602 33.273 31.823 -0.254 0.000 0.996 19 V HN 0.453 nan 8.190 nan 0.000 0.425 20 F N 5.376 125.339 119.950 0.022 0.000 2.303 20 F HA 0.486 5.016 4.527 0.006 0.000 0.368 20 F C -1.980 173.822 175.800 0.003 0.000 1.105 20 F CA -2.294 55.727 58.000 0.036 0.000 1.153 20 F CB 0.903 39.963 39.000 0.100 0.000 1.362 20 F HN 0.317 nan 8.300 nan 0.000 0.511 21 P HA 0.174 nan 4.420 nan 0.000 0.268 21 P C -0.990 176.458 177.300 0.247 0.000 1.205 21 P CA -0.444 62.644 63.100 -0.020 0.000 0.771 21 P CB 0.669 32.319 31.700 -0.085 0.000 0.858 22 K N 0.238 120.920 120.400 0.470 0.000 2.523 22 K HA 0.392 4.716 4.320 0.006 0.000 0.257 22 K C -0.862 175.836 176.600 0.164 0.000 0.932 22 K CA -0.957 55.474 56.287 0.241 0.000 0.812 22 K CB 1.981 34.596 32.500 0.191 0.000 1.326 22 K HN 0.301 nan 8.250 nan 0.000 0.433 23 E N 0.786 121.039 120.200 0.088 0.000 2.415 23 E HA 0.116 4.470 4.350 0.006 0.000 0.263 23 E C 0.642 177.247 176.600 0.010 0.000 0.995 23 E CA 1.560 57.989 56.400 0.047 0.000 0.915 23 E CB 0.154 29.874 29.700 0.033 0.000 0.951 23 E HN 0.878 nan 8.360 nan 0.000 0.449 24 G N 2.868 111.657 108.800 -0.018 0.000 2.199 24 G HA2 -0.263 3.701 3.960 0.006 0.000 0.254 24 G HA3 -0.263 3.701 3.960 0.006 0.000 0.254 24 G C 0.490 175.315 174.900 -0.126 0.000 0.982 24 G CA -0.033 45.038 45.100 -0.048 0.000 0.632 24 G HN 0.850 nan 8.290 nan 0.000 0.529 25 G N -0.873 107.785 108.800 -0.237 0.000 2.527 25 G HA2 0.592 4.556 3.960 0.006 0.000 0.248 25 G HA3 0.592 4.556 3.960 0.006 0.000 0.248 25 G C -0.395 174.031 174.900 -0.790 0.000 1.231 25 G CA 0.399 45.111 45.100 -0.646 0.000 0.838 25 G HN 1.078 nan 8.290 nan 0.000 0.570 26 V N 1.918 121.449 119.914 -0.638 0.000 2.623 26 V HA 0.345 4.469 4.120 0.006 0.000 0.304 26 V C -0.956 175.019 176.094 -0.198 0.000 1.054 26 V CA -0.789 61.300 62.300 -0.352 0.000 0.882 26 V CB 1.715 33.324 31.823 -0.357 0.000 1.002 26 V HN 0.698 nan 8.190 nan 0.000 0.424 27 F N 5.179 125.077 119.950 -0.087 0.000 2.424 27 F HA 0.505 5.036 4.527 0.006 0.000 0.356 27 F C 0.382 176.062 175.800 -0.200 0.000 1.110 27 F CA -0.075 57.908 58.000 -0.028 0.000 1.161 27 F CB 0.330 39.345 39.000 0.025 0.000 1.115 27 F HN 0.536 nan 8.300 nan 0.000 0.507 28 H N 5.999 124.719 119.070 -0.584 0.000 2.473 28 H HA 0.323 4.882 4.556 0.006 0.000 0.327 28 H C -0.656 174.239 175.328 -0.720 0.000 1.105 28 H CA -0.274 55.497 56.048 -0.461 0.000 1.280 28 H CB 1.253 30.869 29.762 -0.242 0.000 1.450 28 H HN 0.642 nan 8.280 nan 0.000 0.492 29 H N 2.241 121.097 119.070 -0.357 0.000 3.079 29 H HA -0.019 4.540 4.556 0.006 0.000 0.356 29 H C 0.851 176.148 175.328 -0.052 0.000 1.221 29 H CA -0.399 55.486 56.048 -0.272 0.000 1.185 29 H CB 1.246 30.844 29.762 -0.273 0.000 1.882 29 H HN 0.895 nan 8.280 nan 0.000 0.543 30 H N 3.029 121.862 119.070 -0.395 0.000 2.456 30 H HA -0.011 4.548 4.556 0.006 0.000 0.296 30 H C -0.047 175.312 175.328 0.052 0.000 1.079 30 H CA 0.835 56.798 56.048 -0.142 0.000 1.322 30 H CB 0.290 29.946 29.762 -0.176 0.000 1.388 30 H HN 0.326 nan 8.280 nan 0.000 0.538 31 K N 0.605 120.851 120.400 -0.257 0.000 2.493 31 K HA 0.293 4.616 4.320 0.006 0.000 0.207 31 K C -0.222 176.488 176.600 0.184 0.000 1.033 31 K CA 0.368 56.629 56.287 -0.043 0.000 1.161 31 K CB 0.881 33.307 32.500 -0.124 0.000 0.873 31 K HN 0.551 nan 8.250 nan 0.000 0.491 32 G N 0.706 109.623 108.800 0.196 0.000 2.760 32 G HA2 -0.127 3.837 3.960 0.006 0.000 0.540 32 G HA3 -0.127 3.837 3.960 0.006 0.000 0.540 32 G C -0.737 174.231 174.900 0.113 0.000 1.476 32 G CA -1.005 44.228 45.100 0.221 0.000 0.949 32 G HN 0.014 nan 8.290 nan 0.000 0.633 33 S N -0.528 115.220 115.700 0.079 0.000 2.580 33 S HA 0.685 5.159 4.470 0.006 0.000 0.274 33 S C 0.428 175.035 174.600 0.011 0.000 1.329 33 S CA -0.438 57.760 58.200 -0.003 0.000 1.036 33 S CB 1.656 64.819 63.200 -0.061 0.000 0.919 33 S HN 1.142 nan 8.310 nan 0.000 0.515 34 V N 4.480 124.416 119.914 0.038 0.000 2.577 34 V HA 0.367 4.491 4.120 0.006 0.000 0.303 34 V C -2.482 173.654 176.094 0.069 0.000 1.042 34 V CA -2.140 60.195 62.300 0.058 0.000 0.872 34 V CB 1.703 33.578 31.823 0.087 0.000 0.998 34 V HN 0.629 nan 8.190 nan 0.000 0.423 35 P HA 0.169 nan 4.420 nan 0.000 0.268 35 P C 0.768 178.147 177.300 0.133 0.000 1.205 35 P CA 0.169 63.288 63.100 0.032 0.000 0.771 35 P CB 0.391 32.095 31.700 0.006 0.000 0.858 36 H N 0.932 120.002 119.070 0.001 0.000 2.426 36 H HA -0.192 4.368 4.556 0.006 0.000 0.298 36 H C 1.300 176.616 175.328 -0.019 0.000 1.107 36 H CA 1.084 57.131 56.048 -0.002 0.000 1.298 36 H CB 0.167 29.941 29.762 0.020 0.000 1.377 36 H HN 0.531 nan 8.280 nan 0.000 0.519 37 E N 0.833 121.099 120.200 0.110 0.000 2.118 37 E HA -0.170 4.183 4.350 0.006 0.000 0.195 37 E C 2.362 178.969 176.600 0.012 0.000 0.992 37 E CA 1.005 57.431 56.400 0.044 0.000 0.804 37 E CB -0.174 29.542 29.700 0.026 0.000 0.741 37 E HN 0.467 nan 8.360 nan 0.000 0.458 38 A N 0.466 123.292 122.820 0.009 0.000 1.933 38 A HA -0.134 4.190 4.320 0.006 0.000 0.218 38 A C 2.153 179.710 177.584 -0.044 0.000 1.175 38 A CA 1.071 53.096 52.037 -0.019 0.000 0.628 38 A CB -0.582 18.406 19.000 -0.020 0.000 0.814 38 A HN 0.191 nan 8.150 nan 0.000 0.444 39 L N -0.805 120.389 121.223 -0.048 0.000 2.027 39 L HA -0.168 4.176 4.340 0.006 0.000 0.206 39 L C 2.533 179.345 176.870 -0.096 0.000 1.074 39 L CA 1.126 55.904 54.840 -0.102 0.000 0.745 39 L CB -0.653 41.315 42.059 -0.150 0.000 0.898 39 L HN 0.347 nan 8.230 nan 0.000 0.433 40 L N -0.459 120.724 121.223 -0.066 0.000 2.083 40 L HA -0.192 4.152 4.340 0.006 0.000 0.209 40 L C 2.490 179.328 176.870 -0.053 0.000 1.083 40 L CA 1.228 56.034 54.840 -0.058 0.000 0.752 40 L CB -0.502 41.538 42.059 -0.032 0.000 0.899 40 L HN 0.244 nan 8.230 nan 0.000 0.433 41 E N 0.173 120.346 120.200 -0.044 0.000 2.077 41 E HA -0.210 4.143 4.350 0.006 0.000 0.193 41 E C 2.339 178.907 176.600 -0.055 0.000 0.989 41 E CA 1.199 57.574 56.400 -0.042 0.000 0.800 41 E CB -0.183 29.497 29.700 -0.034 0.000 0.746 41 E HN 0.495 nan 8.360 nan 0.000 0.452 42 A N 0.971 123.750 122.820 -0.069 0.000 1.877 42 A HA 0.110 4.433 4.320 0.006 0.000 0.216 42 A C 1.413 178.943 177.584 -0.089 0.000 1.186 42 A CA 1.273 53.261 52.037 -0.083 0.000 0.620 42 A CB -1.061 17.877 19.000 -0.103 0.000 0.822 42 A HN 0.360 nan 8.150 nan 0.000 0.443 43 G N -1.809 106.933 108.800 -0.096 0.000 2.846 43 G HA2 -0.064 3.900 3.960 0.006 0.000 0.660 43 G HA3 -0.064 3.900 3.960 0.006 0.000 0.660 43 G C -2.866 171.963 174.900 -0.118 0.000 1.464 43 G CA -0.409 44.634 45.100 -0.095 0.000 0.891 43 G HN 0.372 nan 8.290 nan 0.000 0.552 44 P HA 0.334 nan 4.420 nan 0.000 0.261 44 P C 1.120 178.363 177.300 -0.096 0.000 1.183 44 P CA 2.183 65.224 63.100 -0.099 0.000 0.761 44 P CB 0.529 32.199 31.700 -0.049 0.000 0.785 45 G N 1.949 110.663 108.800 -0.144 0.000 2.213 45 G HA2 -0.145 3.819 3.960 0.006 0.000 0.236 45 G HA3 -0.145 3.819 3.960 0.006 0.000 0.236 45 G C 0.575 175.400 174.900 -0.125 0.000 0.991 45 G CA -0.178 44.861 45.100 -0.102 0.000 0.629 45 G HN 0.874 nan 8.290 nan 0.000 0.517 46 G N -1.005 107.703 108.800 -0.153 0.000 2.557 46 G HA2 0.857 4.820 3.960 0.006 0.000 0.302 46 G HA3 0.857 4.820 3.960 0.006 0.000 0.302 46 G C -0.069 174.736 174.900 -0.160 0.000 1.311 46 G CA 0.355 45.377 45.100 -0.130 0.000 1.030 46 G HN 1.637 nan 8.290 nan 0.000 0.509 47 V N -3.448 116.392 119.914 -0.123 0.000 3.078 47 V HA 0.803 4.926 4.120 0.006 0.000 0.311 47 V C -0.921 175.109 176.094 -0.106 0.000 1.138 47 V CA -1.002 61.226 62.300 -0.121 0.000 1.007 47 V CB 1.706 33.474 31.823 -0.091 0.000 1.045 47 V HN 0.611 nan 8.190 nan 0.000 0.432 48 V N 3.053 122.900 119.914 -0.111 0.000 2.407 48 V HA 0.548 4.671 4.120 0.006 0.000 0.291 48 V C 0.198 176.234 176.094 -0.098 0.000 1.018 48 V CA -0.602 61.639 62.300 -0.099 0.000 0.842 48 V CB 1.424 33.186 31.823 -0.101 0.000 0.996 48 V HN 0.946 nan 8.190 nan 0.000 0.426 49 R N 2.796 123.243 120.500 -0.089 0.000 2.340 49 R HA 0.502 4.846 4.340 0.006 0.000 0.300 49 R C 0.645 176.866 176.300 -0.132 0.000 1.069 49 R CA -0.021 56.023 56.100 -0.092 0.000 0.984 49 R CB 1.325 31.580 30.300 -0.076 0.000 1.003 49 R HN 0.930 nan 8.270 nan 0.000 0.459 50 T N -1.202 113.265 114.554 -0.145 0.000 2.628 50 T HA 0.274 4.627 4.350 0.006 0.000 0.223 50 T C 0.312 174.848 174.700 -0.274 0.000 0.959 50 T CA -0.685 61.268 62.100 -0.245 0.000 1.113 50 T CB 0.390 69.160 68.868 -0.162 0.000 2.140 50 T HN 0.429 nan 8.240 nan 0.000 0.516 51 H N 0.621 119.682 119.070 -0.015 0.000 2.488 51 H HA 0.447 5.007 4.556 0.006 0.000 0.347 51 H C 0.350 175.675 175.328 -0.005 0.000 1.174 51 H CA -0.663 55.380 56.048 -0.008 0.000 1.307 51 H CB 0.769 30.529 29.762 -0.005 0.000 1.517 51 H HN 0.612 nan 8.280 nan 0.000 0.554 52 L N 1.119 122.432 121.223 0.150 0.000 3.660 52 L HA -0.311 4.032 4.340 0.006 0.000 0.440 52 L C 1.215 178.123 176.870 0.064 0.000 1.262 52 L CA 0.804 55.699 54.840 0.090 0.000 0.837 52 L CB -1.905 40.206 42.059 0.086 0.000 1.689 52 L HN 1.167 nan 8.230 nan 0.000 0.890 53 G N -1.069 107.758 108.800 0.045 0.000 2.184 53 G HA2 -0.337 3.627 3.960 0.006 0.000 0.264 53 G HA3 -0.337 3.627 3.960 0.006 0.000 0.264 53 G C 0.243 175.158 174.900 0.024 0.000 0.975 53 G CA 0.666 45.785 45.100 0.031 0.000 0.642 53 G HN 0.611 nan 8.290 nan 0.000 0.536 54 E N 0.851 121.064 120.200 0.021 0.000 2.398 54 E HA 0.557 4.910 4.350 0.006 0.000 0.263 54 E C 0.134 176.715 176.600 -0.032 0.000 1.046 54 E CA 0.169 56.573 56.400 0.006 0.000 0.908 54 E CB 0.450 30.148 29.700 -0.003 0.000 0.963 54 E HN 0.452 nan 8.360 nan 0.000 0.431 55 E N 3.482 123.660 120.200 -0.037 0.000 2.311 55 E HA 0.271 4.625 4.350 0.006 0.000 0.281 55 E C -1.426 175.132 176.600 -0.070 0.000 0.905 55 E CA -0.483 55.883 56.400 -0.056 0.000 0.778 55 E CB 0.690 30.371 29.700 -0.033 0.000 1.240 55 E HN 0.480 nan 8.360 nan 0.000 0.410 56 L N 3.785 124.941 121.223 -0.111 0.000 2.257 56 L HA 0.386 4.729 4.340 0.006 0.000 0.290 56 L C 0.093 176.883 176.870 -0.133 0.000 1.044 56 L CA -0.708 54.053 54.840 -0.132 0.000 0.810 56 L CB 1.281 43.221 42.059 -0.198 0.000 1.193 56 L HN 0.508 nan 8.230 nan 0.000 0.425 57 S N 2.615 118.253 115.700 -0.103 0.000 2.537 57 S HA 0.605 5.079 4.470 0.006 0.000 0.275 57 S C -0.251 174.127 174.600 -0.370 0.000 1.272 57 S CA -0.823 57.258 58.200 -0.199 0.000 1.050 57 S CB 1.754 64.903 63.200 -0.083 0.000 0.961 57 S HN 0.256 nan 8.310 nan 0.000 0.496 58 V N 4.587 124.202 119.914 -0.499 0.000 2.435 58 V HA 0.489 4.612 4.120 0.006 0.000 0.290 58 V C -0.248 175.466 176.094 -0.634 0.000 1.030 58 V CA -0.517 61.518 62.300 -0.441 0.000 0.881 58 V CB 0.899 32.558 31.823 -0.274 0.000 0.983 58 V HN 0.924 nan 8.190 nan 0.000 0.445 59 H N 3.316 122.329 119.070 -0.095 0.000 2.851 59 H HA 0.427 4.987 4.556 0.006 0.000 0.372 59 H C -0.471 174.815 175.328 -0.070 0.000 1.158 59 H CA -0.847 55.161 56.048 -0.068 0.000 1.159 59 H CB 2.285 32.017 29.762 -0.049 0.000 1.757 59 H HN 0.569 nan 8.280 nan 0.000 0.546 60 R N 3.475 124.020 120.500 0.075 0.000 2.248 60 R HA 0.180 4.524 4.340 0.006 0.000 0.328 60 R C -2.475 173.875 176.300 0.082 0.000 1.067 60 R CA -1.327 54.791 56.100 0.030 0.000 0.924 60 R CB 0.213 30.509 30.300 -0.007 0.000 1.013 60 R HN 0.314 nan 8.270 nan 0.000 0.454 61 P HA 0.018 nan 4.420 nan 0.000 0.271 61 P C -0.281 177.158 177.300 0.232 0.000 1.220 61 P CA -0.113 63.084 63.100 0.163 0.000 0.768 61 P CB 1.021 32.858 31.700 0.228 0.000 0.848 62 T N 0.460 115.118 114.554 0.172 0.000 2.802 62 T HA 0.011 4.365 4.350 0.006 0.000 0.305 62 T C 1.274 176.108 174.700 0.223 0.000 1.053 62 T CA -0.606 61.606 62.100 0.188 0.000 1.058 62 T CB 0.280 69.220 68.868 0.119 0.000 0.988 62 T HN 0.182 nan 8.240 nan 0.000 0.539 63 L N 0.538 121.860 121.223 0.165 0.000 2.079 63 L HA -0.014 4.329 4.340 0.006 0.000 0.210 63 L C 2.668 179.532 176.870 -0.009 0.000 1.081 63 L CA 2.140 56.924 54.840 -0.094 0.000 0.752 63 L CB -1.241 40.641 42.059 -0.296 0.000 0.896 63 L HN 0.994 nan 8.230 nan 0.000 0.433 64 E N -0.410 119.862 120.200 0.120 0.000 2.038 64 E HA -0.293 4.061 4.350 0.006 0.000 0.195 64 E C 1.995 178.667 176.600 0.121 0.000 1.000 64 E CA 1.891 58.401 56.400 0.184 0.000 0.803 64 E CB -0.173 29.669 29.700 0.236 0.000 0.750 64 E HN 0.677 nan 8.360 nan 0.000 0.448 65 E N -0.661 119.626 120.200 0.145 0.000 2.077 65 E HA -0.221 4.133 4.350 0.006 0.000 0.193 65 E C 1.934 178.676 176.600 0.237 0.000 0.989 65 E CA 1.225 57.751 56.400 0.209 0.000 0.800 65 E CB -0.268 29.530 29.700 0.163 0.000 0.746 65 E HN 0.360 nan 8.360 nan 0.000 0.452 66 Y N 1.137 121.421 120.300 -0.027 0.000 2.114 66 Y HA -0.240 4.314 4.550 0.006 0.000 0.284 66 Y C 2.030 177.847 175.900 -0.138 0.000 1.143 66 Y CA 1.254 59.269 58.100 -0.143 0.000 1.135 66 Y CB -0.358 37.752 38.460 -0.583 0.000 0.980 66 Y HN -0.036 nan 8.280 nan 0.000 0.499 67 L N -0.165 120.948 121.223 -0.183 0.000 2.081 67 L HA -0.269 4.074 4.340 0.006 0.000 0.212 67 L C 2.348 179.038 176.870 -0.299 0.000 1.080 67 L CA 1.667 56.356 54.840 -0.252 0.000 0.754 67 L CB -0.802 41.189 42.059 -0.114 0.000 0.893 67 L HN 0.296 nan 8.230 nan 0.000 0.433 68 L N -1.979 119.091 121.223 -0.254 0.000 2.313 68 L HA -0.129 4.215 4.340 0.006 0.000 0.214 68 L C 1.938 178.468 176.870 -0.567 0.000 1.119 68 L CA 0.635 55.231 54.840 -0.405 0.000 0.809 68 L CB -0.416 41.405 42.059 -0.397 0.000 0.933 68 L HN 0.436 nan 8.230 nan 0.000 0.449 69 H N -1.170 117.800 119.070 -0.168 0.000 3.058 69 H HA 0.209 4.769 4.556 0.006 0.000 0.258 69 H C 0.972 176.208 175.328 -0.153 0.000 1.015 69 H CA -0.237 55.736 56.048 -0.124 0.000 1.210 69 H CB 0.337 30.061 29.762 -0.063 0.000 1.481 69 H HN 0.278 nan 8.280 nan 0.000 0.492 70 M N 1.046 120.501 119.600 -0.243 0.000 2.250 70 M HA 0.137 4.621 4.480 0.006 0.000 0.325 70 M C 0.466 176.674 176.300 -0.153 0.000 1.084 70 M CA 0.110 55.231 55.300 -0.298 0.000 1.161 70 M CB 1.179 33.327 32.600 -0.753 0.000 1.481 70 M HN -0.177 nan 8.290 nan 0.000 0.449 71 K N 2.259 122.622 120.400 -0.061 0.000 2.485 71 K HA 0.056 4.379 4.320 0.006 0.000 0.277 71 K C -0.532 176.003 176.600 -0.107 0.000 0.990 71 K CA 0.058 56.317 56.287 -0.048 0.000 0.994 71 K CB 0.537 33.029 32.500 -0.014 0.000 0.906 71 K HN 0.895 nan 8.250 nan 0.000 0.488 72 R N 1.461 121.900 120.500 -0.102 0.000 2.739 72 R HA 0.230 4.574 4.340 0.006 0.000 0.271 72 R C -0.394 175.830 176.300 -0.126 0.000 1.010 72 R CA -0.469 55.545 56.100 -0.144 0.000 0.897 72 R CB 1.266 31.462 30.300 -0.173 0.000 1.236 72 R HN 0.765 nan 8.270 nan 0.000 0.466 73 S N 1.095 116.672 115.700 -0.205 0.000 2.783 73 S HA 0.339 4.813 4.470 0.006 0.000 0.205 73 S C 0.905 175.331 174.600 -0.290 0.000 0.910 73 S CA 0.315 58.393 58.200 -0.203 0.000 0.861 73 S CB -0.604 62.457 63.200 -0.230 0.000 0.830 73 S HN 0.912 nan 8.310 nan 0.000 0.630 74 A N 2.733 125.230 122.820 -0.538 0.000 2.520 74 A HA 0.487 4.811 4.320 0.006 0.000 0.245 74 A C 0.302 177.759 177.584 -0.212 0.000 1.072 74 A CA -0.159 51.671 52.037 -0.345 0.000 0.761 74 A CB -0.579 18.205 19.000 -0.359 0.000 1.004 74 A HN 0.491 nan 8.150 nan 0.000 0.499 75 T N 5.762 120.235 114.554 -0.136 0.000 2.867 75 T HA 0.344 4.697 4.350 0.006 0.000 0.297 75 T C -1.979 172.610 174.700 -0.186 0.000 0.989 75 T CA -0.156 61.855 62.100 -0.147 0.000 1.159 75 T CB -0.023 68.798 68.868 -0.079 0.000 0.928 75 T HN 0.597 nan 8.240 nan 0.000 0.538 76 P HA 0.199 nan 4.420 nan 0.000 0.274 76 P C -0.110 176.967 177.300 -0.372 0.000 1.237 76 P CA -0.569 62.355 63.100 -0.294 0.000 0.793 76 P CB 0.165 31.684 31.700 -0.302 0.000 0.977 77 T N 1.576 115.876 114.554 -0.423 0.000 2.933 77 T HA -0.012 4.341 4.350 0.006 0.000 0.306 77 T C 0.192 174.627 174.700 -0.442 0.000 1.045 77 T CA 0.616 62.353 62.100 -0.604 0.000 1.143 77 T CB -0.527 67.889 68.868 -0.753 0.000 1.003 77 T HN 0.144 nan 8.240 nan 0.000 0.540 78 Y N 3.660 123.763 120.300 -0.329 0.000 2.480 78 Y HA 0.126 4.680 4.550 0.005 0.000 0.338 78 Y C -1.142 174.489 175.900 -0.448 0.000 1.220 78 Y CA -1.895 56.024 58.100 -0.301 0.000 1.430 78 Y CB 0.220 38.537 38.460 -0.238 0.000 1.311 78 Y HN 0.551 nan 8.280 nan 0.000 0.575 79 P HA -0.271 nan 4.420 nan 0.000 0.216 79 P C 1.093 177.988 177.300 -0.676 0.000 1.154 79 P CA 2.455 65.302 63.100 -0.421 0.000 0.865 79 P CB 0.122 31.770 31.700 -0.086 0.000 0.789 80 K N -0.811 119.030 120.400 -0.931 0.000 2.097 80 K HA -0.162 4.162 4.320 0.006 0.000 0.206 80 K C 1.334 177.515 176.600 -0.699 0.000 1.049 80 K CA 1.812 57.209 56.287 -1.483 0.000 0.933 80 K CB -0.800 30.599 32.500 -1.836 0.000 0.717 80 K HN 0.100 nan 8.250 nan 0.000 0.442 81 D N 1.304 121.420 120.400 -0.473 0.000 2.137 81 D HA -0.019 4.625 4.640 0.006 0.000 0.202 81 D C 2.120 178.220 176.300 -0.332 0.000 0.970 81 D CA 1.338 55.182 54.000 -0.260 0.000 0.837 81 D CB -0.114 40.690 40.800 0.007 0.000 0.981 81 D HN 0.391 nan 8.370 nan 0.000 0.475 82 A N 0.935 123.408 122.820 -0.578 0.000 1.902 82 A HA -0.167 4.156 4.320 0.006 0.000 0.217 82 A C 2.343 179.570 177.584 -0.594 0.000 1.181 82 A CA 1.978 53.563 52.037 -0.753 0.000 0.623 82 A CB -0.695 17.481 19.000 -1.373 0.000 0.818 82 A HN 0.205 nan 8.150 nan 0.000 0.443 83 S N -0.260 115.101 115.700 -0.564 0.000 2.359 83 S HA -0.136 4.337 4.470 0.006 0.000 0.223 83 S C 2.196 176.797 174.600 0.003 0.000 1.039 83 S CA 1.903 60.068 58.200 -0.058 0.000 1.042 83 S CB -0.525 62.767 63.200 0.153 0.000 0.915 83 S HN 0.867 nan 8.310 nan 0.000 0.439 84 A N 1.194 123.986 122.820 -0.047 0.000 1.933 84 A HA -0.001 4.322 4.320 0.006 0.000 0.218 84 A C 2.279 179.845 177.584 -0.030 0.000 1.175 84 A CA 1.656 53.689 52.037 -0.007 0.000 0.628 84 A CB -0.662 18.329 19.000 -0.014 0.000 0.814 84 A HN 0.646 nan 8.150 nan 0.000 0.444 85 M N -0.735 118.824 119.600 -0.069 0.000 2.159 85 M HA -0.139 4.344 4.480 0.006 0.000 0.263 85 M C 2.070 178.356 176.300 -0.025 0.000 1.063 85 M CA 1.343 56.612 55.300 -0.052 0.000 1.110 85 M CB -0.448 32.104 32.600 -0.080 0.000 1.374 85 M HN 0.253 nan 8.290 nan 0.000 0.411 86 V N -0.061 119.849 119.914 -0.005 0.000 2.407 86 V HA -0.250 3.874 4.120 0.006 0.000 0.248 86 V C 2.280 178.391 176.094 0.028 0.000 1.055 86 V CA 2.219 64.541 62.300 0.037 0.000 1.049 86 V CB -0.967 30.912 31.823 0.093 0.000 0.662 86 V HN 0.510 nan 8.190 nan 0.000 0.455 87 T N 0.255 114.821 114.554 0.020 0.000 2.812 87 T HA -0.045 4.309 4.350 0.006 0.000 0.264 87 T C 1.874 176.541 174.700 -0.055 0.000 1.042 87 T CA 1.278 63.380 62.100 0.003 0.000 1.140 87 T CB -0.237 68.643 68.868 0.020 0.000 0.870 87 T HN 0.298 nan 8.240 nan 0.000 0.445 88 L N 0.468 121.643 121.223 -0.079 0.000 2.131 88 L HA 0.027 4.370 4.340 0.006 0.000 0.210 88 L C 2.206 178.930 176.870 -0.244 0.000 1.092 88 L CA 0.957 55.689 54.840 -0.181 0.000 0.759 88 L CB -0.507 41.474 42.059 -0.130 0.000 0.903 88 L HN 0.241 nan 8.230 nan 0.000 0.435 89 L N -0.556 120.621 121.223 -0.076 0.000 2.552 89 L HA -0.087 4.257 4.340 0.006 0.000 0.227 89 L C 0.465 177.381 176.870 0.076 0.000 1.146 89 L CA 0.197 55.058 54.840 0.035 0.000 0.858 89 L CB -0.421 41.680 42.059 0.069 0.000 0.969 89 L HN 0.289 nan 8.230 nan 0.000 0.451 90 D N 0.665 121.072 120.400 0.011 0.000 2.689 90 D HA -0.213 4.430 4.640 0.006 0.000 0.237 90 D C -0.299 176.051 176.300 0.084 0.000 1.148 90 D CA 0.441 54.471 54.000 0.050 0.000 0.656 90 D CB -0.937 39.916 40.800 0.090 0.000 1.050 90 D HN 0.149 nan 8.370 nan 0.000 0.426 91 L N -0.068 121.198 121.223 0.072 0.000 2.331 91 L HA 0.652 4.995 4.340 0.006 0.000 0.278 91 L C 1.012 177.922 176.870 0.066 0.000 1.106 91 L CA -0.075 54.811 54.840 0.076 0.000 0.824 91 L CB 1.234 43.336 42.059 0.072 0.000 1.142 91 L HN 0.278 nan 8.230 nan 0.000 0.443 92 A N 5.069 127.928 122.820 0.066 0.000 2.430 92 A HA 0.855 5.179 4.320 0.006 0.000 0.300 92 A C -2.654 174.965 177.584 0.057 0.000 1.124 92 A CA -1.836 50.236 52.037 0.058 0.000 0.766 92 A CB 1.333 20.366 19.000 0.056 0.000 1.328 92 A HN 0.424 nan 8.150 nan 0.000 0.424 93 P HA 0.295 nan 4.420 nan 0.000 0.264 93 P C 0.973 178.303 177.300 0.050 0.000 1.183 93 P CA 2.153 65.286 63.100 0.056 0.000 0.763 93 P CB 0.618 32.348 31.700 0.051 0.000 0.807 94 G N 1.499 110.330 108.800 0.051 0.000 2.213 94 G HA2 -0.255 3.708 3.960 0.006 0.000 0.236 94 G HA3 -0.255 3.708 3.960 0.006 0.000 0.236 94 G C 0.275 175.198 174.900 0.038 0.000 0.991 94 G CA -0.235 44.889 45.100 0.040 0.000 0.629 94 G HN 0.441 nan 8.290 nan 0.000 0.517 95 M N 0.301 119.931 119.600 0.049 0.000 2.198 95 M HA 0.466 4.949 4.480 0.006 0.000 0.315 95 M C 0.834 177.167 176.300 0.056 0.000 1.134 95 M CA 0.245 55.576 55.300 0.052 0.000 1.171 95 M CB 0.557 33.200 32.600 0.071 0.000 1.413 95 M HN 0.157 nan 8.290 nan 0.000 0.467 96 R N 0.701 121.234 120.500 0.055 0.000 2.360 96 R HA 0.584 4.928 4.340 0.006 0.000 0.318 96 R C -1.432 174.998 176.300 0.217 0.000 0.950 96 R CA -0.585 55.559 56.100 0.075 0.000 0.837 96 R CB 1.893 32.137 30.300 -0.094 0.000 1.165 96 R HN 0.458 nan 8.270 nan 0.000 0.458 97 V N 5.185 125.248 119.914 0.249 0.000 2.540 97 V HA 0.428 4.552 4.120 0.006 0.000 0.302 97 V C -1.116 175.116 176.094 0.229 0.000 1.035 97 V CA -1.064 61.380 62.300 0.240 0.000 0.873 97 V CB 1.863 33.766 31.823 0.133 0.000 0.992 97 V HN 0.579 nan 8.190 nan 0.000 0.428 98 L N 5.975 127.260 121.223 0.103 0.000 2.312 98 L HA 0.633 4.976 4.340 0.006 0.000 0.281 98 L C -0.221 176.639 176.870 -0.016 0.000 1.070 98 L CA 0.556 55.342 54.840 -0.090 0.000 0.805 98 L CB 1.317 43.111 42.059 -0.440 0.000 1.174 98 L HN 0.862 nan 8.230 nan 0.000 0.434 99 E N 3.996 124.218 120.200 0.038 0.000 2.272 99 E HA 0.793 5.146 4.350 0.006 0.000 0.269 99 E C -1.929 174.720 176.600 0.082 0.000 0.877 99 E CA -0.857 55.568 56.400 0.041 0.000 0.755 99 E CB 1.839 31.564 29.700 0.042 0.000 1.192 99 E HN 0.814 nan 8.360 nan 0.000 0.422 100 A N 2.593 125.431 122.820 0.030 0.000 2.547 100 A HA 0.704 5.028 4.320 0.006 0.000 0.297 100 A C -0.538 177.047 177.584 0.001 0.000 1.056 100 A CA -0.223 51.841 52.037 0.046 0.000 0.688 100 A CB 1.656 20.668 19.000 0.021 0.000 1.282 100 A HN 0.594 nan 8.150 nan 0.000 0.400 101 G N -0.018 108.791 108.800 0.014 0.000 2.400 101 G HA2 0.465 4.429 3.960 0.006 0.000 0.301 101 G HA3 0.465 4.429 3.960 0.006 0.000 0.301 101 G C 0.723 175.661 174.900 0.064 0.000 1.154 101 G CA 0.438 45.574 45.100 0.060 0.000 0.852 101 G HN 0.774 nan 8.290 nan 0.000 0.511 102 T N 0.986 115.604 114.554 0.108 0.000 2.699 102 T HA -0.023 4.330 4.350 0.006 0.000 0.268 102 T C 2.200 176.934 174.700 0.056 0.000 1.036 102 T CA 2.173 64.343 62.100 0.117 0.000 1.147 102 T CB -0.787 68.206 68.868 0.209 0.000 0.862 102 T HN 1.733 nan 8.240 nan 0.000 0.446 103 G N 0.786 109.615 108.800 0.049 0.000 2.601 103 G HA2 -0.341 3.622 3.960 0.006 0.000 0.306 103 G HA3 -0.341 3.622 3.960 0.006 0.000 0.306 103 G C 1.096 175.939 174.900 -0.095 0.000 1.172 103 G CA 0.550 45.638 45.100 -0.021 0.000 0.966 103 G HN 0.535 nan 8.290 nan 0.000 0.542 104 S N 1.282 116.908 115.700 -0.124 0.000 2.578 104 S HA 0.459 4.932 4.470 0.006 0.000 0.231 104 S C 1.580 176.137 174.600 -0.073 0.000 0.994 104 S CA 1.309 59.426 58.200 -0.138 0.000 0.956 104 S CB 0.656 63.744 63.200 -0.188 0.000 0.870 104 S HN 2.468 nan 8.310 nan 0.000 0.494 105 G N 1.209 109.998 108.800 -0.018 0.000 2.159 105 G HA2 -0.254 3.710 3.960 0.006 0.000 0.256 105 G HA3 -0.254 3.710 3.960 0.006 0.000 0.256 105 G C 0.880 175.796 174.900 0.027 0.000 0.977 105 G CA 0.321 45.455 45.100 0.057 0.000 0.652 105 G HN 0.603 nan 8.290 nan 0.000 0.531 106 G N 0.367 109.141 108.800 -0.043 0.000 2.434 106 G HA2 0.095 4.058 3.960 0.006 0.000 0.214 106 G HA3 0.095 4.058 3.960 0.006 0.000 0.214 106 G C 1.720 176.645 174.900 0.043 0.000 1.202 106 G CA 1.561 46.639 45.100 -0.037 0.000 0.788 106 G HN 0.981 nan 8.290 nan 0.000 0.539 107 L N 1.269 122.455 121.223 -0.061 0.000 2.083 107 L HA -0.021 4.322 4.340 0.006 0.000 0.209 107 L C 2.921 179.809 176.870 0.030 0.000 1.083 107 L CA 2.544 57.350 54.840 -0.057 0.000 0.752 107 L CB -1.060 40.898 42.059 -0.169 0.000 0.899 107 L HN 0.236 nan 8.230 nan 0.000 0.433 108 T N -0.054 114.510 114.554 0.017 0.000 2.665 108 T HA -0.259 4.094 4.350 0.006 0.000 0.268 108 T C 1.971 176.641 174.700 -0.050 0.000 1.035 108 T CA 2.085 64.191 62.100 0.010 0.000 1.151 108 T CB -0.465 68.449 68.868 0.077 0.000 0.862 108 T HN 0.335 nan 8.240 nan 0.000 0.438 109 L N -0.660 120.537 121.223 -0.043 0.000 2.046 109 L HA -0.037 4.306 4.340 0.006 0.000 0.208 109 L C 2.346 179.034 176.870 -0.303 0.000 1.077 109 L CA 1.310 56.019 54.840 -0.217 0.000 0.747 109 L CB -0.553 41.421 42.059 -0.141 0.000 0.896 109 L HN 0.183 nan 8.230 nan 0.000 0.432 110 F N -0.061 119.770 119.950 -0.198 0.000 2.102 110 F HA -0.231 4.299 4.527 0.005 0.000 0.298 110 F C 2.305 178.009 175.800 -0.161 0.000 1.105 110 F CA 1.409 59.312 58.000 -0.161 0.000 1.239 110 F CB -0.469 38.459 39.000 -0.119 0.000 0.991 110 F HN -0.079 nan 8.300 nan 0.000 0.474 111 L N -0.710 120.540 121.223 0.044 0.000 2.046 111 L HA -0.234 4.110 4.340 0.006 0.000 0.208 111 L C 2.692 179.517 176.870 -0.075 0.000 1.077 111 L CA 1.212 56.051 54.840 -0.003 0.000 0.747 111 L CB -1.131 40.930 42.059 0.003 0.000 0.896 111 L HN 0.143 nan 8.230 nan 0.000 0.432 112 A N -0.020 122.680 122.820 -0.201 0.000 1.898 112 A HA -0.179 4.144 4.320 0.006 0.000 0.216 112 A C 2.404 179.775 177.584 -0.355 0.000 1.181 112 A CA 1.276 53.150 52.037 -0.271 0.000 0.620 112 A CB -0.434 18.259 19.000 -0.511 0.000 0.819 112 A HN 0.295 nan 8.150 nan 0.000 0.442 113 R N -0.568 119.584 120.500 -0.580 0.000 2.081 113 R HA -0.119 4.224 4.340 0.006 0.000 0.235 113 R C 2.481 178.735 176.300 -0.078 0.000 1.131 113 R CA 1.284 57.164 56.100 -0.367 0.000 0.960 113 R CB -0.458 29.630 30.300 -0.354 0.000 0.856 113 R HN 0.518 nan 8.270 nan 0.000 0.436 114 A N 0.700 123.487 122.820 -0.055 0.000 1.933 114 A HA -0.123 4.200 4.320 0.006 0.000 0.218 114 A C 2.247 179.858 177.584 0.045 0.000 1.175 114 A CA 1.800 53.848 52.037 0.017 0.000 0.628 114 A CB -0.415 18.608 19.000 0.038 0.000 0.814 114 A HN 0.291 nan 8.150 nan 0.000 0.444 115 V N -3.657 116.287 119.914 0.050 0.000 3.174 115 V HA 0.500 4.623 4.120 0.006 0.000 0.254 115 V C 1.322 177.476 176.094 0.100 0.000 1.120 115 V CA 0.522 62.866 62.300 0.073 0.000 1.114 115 V CB -1.431 30.435 31.823 0.072 0.000 0.756 115 V HN 1.682 nan 8.190 nan 0.000 0.467 116 G N 2.084 110.973 108.800 0.148 0.000 2.804 116 G HA2 -0.314 3.649 3.960 0.006 0.000 0.230 116 G HA3 -0.314 3.649 3.960 0.006 0.000 0.230 116 G C 0.515 175.525 174.900 0.183 0.000 1.386 116 G CA 0.469 45.694 45.100 0.208 0.000 0.875 116 G HN 0.924 nan 8.290 nan 0.000 0.557 117 E N -0.351 119.928 120.200 0.132 0.000 2.265 117 E HA -0.084 4.269 4.350 0.006 0.000 0.196 117 E C 1.883 178.511 176.600 0.048 0.000 0.996 117 E CA 1.448 57.887 56.400 0.065 0.000 0.832 117 E CB -0.076 29.622 29.700 -0.004 0.000 0.756 117 E HN 0.580 nan 8.360 nan 0.000 0.491 118 K N 0.831 121.261 120.400 0.050 0.000 2.367 118 K HA 0.154 4.477 4.320 0.006 0.000 0.194 118 K C 0.931 177.555 176.600 0.040 0.000 1.027 118 K CA 0.261 56.569 56.287 0.035 0.000 1.075 118 K CB 0.916 33.431 32.500 0.026 0.000 0.845 118 K HN 0.153 nan 8.250 nan 0.000 0.529 119 G N 0.985 109.821 108.800 0.060 0.000 2.532 119 G HA2 0.501 4.465 3.960 0.006 0.000 0.291 119 G HA3 0.501 4.465 3.960 0.006 0.000 0.291 119 G C -1.309 173.629 174.900 0.063 0.000 1.349 119 G CA -0.408 44.728 45.100 0.060 0.000 1.038 119 G HN 0.071 nan 8.290 nan 0.000 0.518 120 L N -0.991 120.272 121.223 0.067 0.000 2.526 120 L HA 0.587 4.930 4.340 0.006 0.000 0.263 120 L C -1.078 175.845 176.870 0.088 0.000 0.943 120 L CA -0.591 54.291 54.840 0.070 0.000 0.859 120 L CB 2.330 44.426 42.059 0.063 0.000 1.313 120 L HN 0.319 nan 8.230 nan 0.000 0.406 121 V N 3.542 123.488 119.914 0.055 0.000 2.328 121 V HA 0.463 4.587 4.120 0.006 0.000 0.278 121 V C -0.258 175.855 176.094 0.031 0.000 1.021 121 V CA -0.505 61.818 62.300 0.038 0.000 0.838 121 V CB 1.221 33.025 31.823 -0.033 0.000 0.999 121 V HN 0.789 nan 8.190 nan 0.000 0.447 122 E N 3.296 123.583 120.200 0.144 0.000 2.014 122 E HA 0.396 4.749 4.350 0.006 0.000 0.275 122 E C -0.347 176.354 176.600 0.167 0.000 0.997 122 E CA 0.199 56.724 56.400 0.208 0.000 0.804 122 E CB 1.031 30.963 29.700 0.387 0.000 1.090 122 E HN 0.646 nan 8.360 nan 0.000 0.401 123 S N 4.044 119.780 115.700 0.061 0.000 2.454 123 S HA 0.484 4.957 4.470 0.006 0.000 0.306 123 S C -1.467 173.164 174.600 0.051 0.000 1.100 123 S CA -0.471 57.779 58.200 0.082 0.000 1.087 123 S CB 0.293 63.485 63.200 -0.013 0.000 1.019 123 S HN 0.459 nan 8.310 nan 0.000 0.480 124 Y N 2.083 122.456 120.300 0.122 0.000 2.393 124 Y HA 0.592 5.145 4.550 0.005 0.000 0.341 124 Y C 0.050 176.010 175.900 0.100 0.000 0.988 124 Y CA -0.701 57.471 58.100 0.121 0.000 1.078 124 Y CB 1.847 40.319 38.460 0.020 0.000 1.203 124 Y HN 0.623 nan 8.280 nan 0.000 0.453 125 E N 1.350 121.678 120.200 0.213 0.000 2.278 125 E HA 0.598 4.952 4.350 0.006 0.000 0.272 125 E C -0.675 175.992 176.600 0.112 0.000 0.890 125 E CA -0.377 56.111 56.400 0.146 0.000 0.770 125 E CB 1.635 31.410 29.700 0.126 0.000 1.212 125 E HN 0.627 nan 8.360 nan 0.000 0.415 126 A N 5.066 127.932 122.820 0.077 0.000 2.016 126 A HA 0.092 4.415 4.320 0.006 0.000 0.217 126 A C 0.691 178.275 177.584 0.000 0.000 1.162 126 A CA 0.660 52.722 52.037 0.041 0.000 0.662 126 A CB -0.011 18.998 19.000 0.015 0.000 0.812 126 A HN 0.479 nan 8.150 nan 0.000 0.450 127 R N -0.179 120.300 120.500 -0.035 0.000 2.229 127 R HA 0.313 4.657 4.340 0.006 0.000 0.332 127 R C -2.183 174.098 176.300 -0.032 0.000 0.989 127 R CA -1.968 54.067 56.100 -0.108 0.000 0.842 127 R CB 0.925 30.995 30.300 -0.382 0.000 1.119 127 R HN 0.099 nan 8.270 nan 0.000 0.456 128 P HA -0.191 nan 4.420 nan 0.000 0.215 128 P C 0.877 178.209 177.300 0.053 0.000 1.153 128 P CA 1.282 64.395 63.100 0.023 0.000 0.853 128 P CB 0.173 31.889 31.700 0.027 0.000 0.788 129 H N -1.110 117.964 119.070 0.006 0.000 2.389 129 H HA -0.102 4.458 4.556 0.006 0.000 0.299 129 H C 1.983 177.387 175.328 0.126 0.000 1.081 129 H CA 1.717 57.795 56.048 0.050 0.000 1.345 129 H CB -0.797 29.002 29.762 0.061 0.000 1.393 129 H HN 0.271 nan 8.280 nan 0.000 0.520 130 H N -1.047 117.934 119.070 -0.148 0.000 2.319 130 H HA -0.134 4.426 4.556 0.006 0.000 0.299 130 H C 2.169 177.386 175.328 -0.183 0.000 1.092 130 H CA 0.938 56.877 56.048 -0.181 0.000 1.302 130 H CB 0.066 29.793 29.762 -0.058 0.000 1.373 130 H HN 0.300 nan 8.280 nan 0.000 0.497 131 L N 1.184 122.412 121.223 0.009 0.000 2.046 131 L HA -0.126 4.217 4.340 0.006 0.000 0.208 131 L C 2.574 179.332 176.870 -0.187 0.000 1.077 131 L CA 1.744 56.537 54.840 -0.077 0.000 0.747 131 L CB -0.834 41.199 42.059 -0.045 0.000 0.896 131 L HN 0.199 nan 8.230 nan 0.000 0.432 132 A N -1.066 121.658 122.820 -0.159 0.000 1.883 132 A HA -0.305 4.019 4.320 0.006 0.000 0.217 132 A C 2.284 179.746 177.584 -0.203 0.000 1.186 132 A CA 1.937 53.871 52.037 -0.172 0.000 0.624 132 A CB -0.759 18.183 19.000 -0.096 0.000 0.822 132 A HN 0.574 nan 8.150 nan 0.000 0.444 133 Q N -0.280 119.368 119.800 -0.254 0.000 2.079 133 Q HA 0.002 4.346 4.340 0.006 0.000 0.200 133 Q C 2.077 177.975 176.000 -0.171 0.000 0.974 133 Q CA 2.109 57.777 55.803 -0.226 0.000 0.840 133 Q CB -0.656 27.899 28.738 -0.306 0.000 0.898 133 Q HN 0.556 nan 8.270 nan 0.000 0.430 134 A N 0.471 123.185 122.820 -0.177 0.000 1.883 134 A HA -0.239 4.084 4.320 0.006 0.000 0.217 134 A C 1.957 179.442 177.584 -0.165 0.000 1.186 134 A CA 1.774 53.738 52.037 -0.121 0.000 0.624 134 A CB -0.663 18.294 19.000 -0.072 0.000 0.822 134 A HN 0.562 nan 8.150 nan 0.000 0.444 135 E N -0.560 119.406 120.200 -0.389 0.000 2.085 135 E HA -0.209 4.145 4.350 0.006 0.000 0.194 135 E C 2.357 178.858 176.600 -0.165 0.000 0.994 135 E CA 1.186 57.274 56.400 -0.520 0.000 0.801 135 E CB -0.213 29.075 29.700 -0.686 0.000 0.743 135 E HN 0.522 nan 8.360 nan 0.000 0.453 136 R N 0.645 121.073 120.500 -0.120 0.000 2.083 136 R HA -0.116 4.227 4.340 0.006 0.000 0.237 136 R C 2.139 178.477 176.300 0.063 0.000 1.137 136 R CA 1.301 57.379 56.100 -0.038 0.000 0.951 136 R CB -0.251 30.008 30.300 -0.069 0.000 0.851 136 R HN 0.145 nan 8.270 nan 0.000 0.434 137 N N 0.197 118.940 118.700 0.072 0.000 2.120 137 N HA -0.127 4.616 4.740 0.006 0.000 0.188 137 N C 1.870 177.593 175.510 0.356 0.000 1.024 137 N CA 1.106 54.282 53.050 0.210 0.000 0.852 137 N CB -0.378 38.157 38.487 0.081 0.000 1.003 137 N HN 0.009 nan 8.380 nan 0.000 0.424 138 V N 1.276 121.353 119.914 0.271 0.000 2.307 138 V HA -0.168 3.955 4.120 0.006 0.000 0.245 138 V C 2.227 178.548 176.094 0.378 0.000 1.045 138 V CA 1.534 64.049 62.300 0.359 0.000 1.024 138 V CB -0.366 31.723 31.823 0.443 0.000 0.651 138 V HN 0.245 nan 8.190 nan 0.000 0.449 139 R N 0.223 120.886 120.500 0.273 0.000 2.148 139 R HA -0.006 4.338 4.340 0.006 0.000 0.227 139 R C 2.276 178.695 176.300 0.199 0.000 1.103 139 R CA 1.209 57.438 56.100 0.215 0.000 0.983 139 R CB -0.503 29.874 30.300 0.129 0.000 0.874 139 R HN 0.524 nan 8.270 nan 0.000 0.451 140 A N -0.450 122.518 122.820 0.246 0.000 2.119 140 A HA -0.105 4.218 4.320 0.006 0.000 0.217 140 A C 1.601 179.345 177.584 0.267 0.000 1.153 140 A CA 0.890 53.099 52.037 0.287 0.000 0.692 140 A CB -0.161 19.088 19.000 0.415 0.000 0.799 140 A HN 0.368 nan 8.150 nan 0.000 0.458 141 F N -2.791 117.178 119.950 0.033 0.000 2.740 141 F HA 0.330 4.860 4.527 0.005 0.000 0.304 141 F C 0.206 176.056 175.800 0.084 0.000 1.098 141 F CA -0.398 57.508 58.000 -0.155 0.000 1.258 141 F CB 0.487 39.161 39.000 -0.544 0.000 1.061 141 F HN 0.332 nan 8.300 nan 0.000 0.598 142 W N 1.416 122.737 121.300 0.034 0.000 2.884 142 W HA 0.371 5.034 4.660 0.005 0.000 0.336 142 W C -0.133 176.397 176.519 0.018 0.000 1.038 142 W CA -0.005 57.344 57.345 0.008 0.000 1.247 142 W CB 1.200 30.732 29.460 0.120 0.000 1.351 142 W HN -0.132 nan 8.180 nan 0.000 0.446 143 Q N 3.219 122.787 119.800 -0.388 0.000 2.319 143 Q HA 0.239 4.582 4.340 0.006 0.000 0.209 143 Q C 0.142 175.854 176.000 -0.480 0.000 0.884 143 Q CA 0.409 56.014 55.803 -0.330 0.000 0.938 143 Q CB 0.306 28.900 28.738 -0.239 0.000 1.098 143 Q HN 0.301 nan 8.270 nan 0.000 0.517 144 V N 2.488 121.810 119.914 -0.985 0.000 2.508 144 V HA 0.084 4.207 4.120 0.006 0.000 0.281 144 V C 0.296 176.207 176.094 -0.305 0.000 1.041 144 V CA -0.179 61.685 62.300 -0.726 0.000 1.016 144 V CB 1.251 32.465 31.823 -1.016 0.000 0.984 144 V HN 0.633 nan 8.190 nan 0.000 0.478 145 E N 4.251 124.371 120.200 -0.133 0.000 2.261 145 E HA 0.057 4.410 4.350 0.006 0.000 0.308 145 E C 0.429 177.044 176.600 0.024 0.000 1.400 145 E CA -0.083 56.305 56.400 -0.021 0.000 1.542 145 E CB -0.149 29.536 29.700 -0.025 0.000 1.369 145 E HN 0.762 nan 8.360 nan 0.000 0.493 146 N N -0.222 118.538 118.700 0.099 0.000 2.235 146 N HA 0.012 4.756 4.740 0.006 0.000 0.231 146 N C -0.526 175.025 175.510 0.069 0.000 1.177 146 N CA -0.097 53.019 53.050 0.109 0.000 0.874 146 N CB 0.641 39.236 38.487 0.180 0.000 1.097 146 N HN -0.066 nan 8.380 nan 0.000 0.518 147 V N 1.019 120.931 119.914 -0.004 0.000 2.409 147 V HA 0.414 4.538 4.120 0.006 0.000 0.291 147 V C -0.044 175.840 176.094 -0.350 0.000 1.020 147 V CA -0.887 61.267 62.300 -0.245 0.000 0.848 147 V CB 1.778 33.315 31.823 -0.478 0.000 0.990 147 V HN 0.174 nan 8.190 nan 0.000 0.430 148 R N 3.965 124.278 120.500 -0.312 0.000 2.246 148 R HA 0.526 4.869 4.340 0.006 0.000 0.332 148 R C -1.355 174.669 176.300 -0.460 0.000 0.974 148 R CA -0.431 55.492 56.100 -0.294 0.000 0.837 148 R CB 0.565 30.796 30.300 -0.115 0.000 1.145 148 R HN 0.539 nan 8.270 nan 0.000 0.467 149 F N 2.682 122.456 119.950 -0.293 0.000 2.385 149 F HA 0.299 4.830 4.527 0.007 0.000 0.336 149 F C 0.179 175.631 175.800 -0.580 0.000 1.100 149 F CA -0.191 57.636 58.000 -0.289 0.000 1.116 149 F CB 1.205 40.117 39.000 -0.147 0.000 1.166 149 F HN 0.513 nan 8.300 nan 0.000 0.511 150 H N 2.235 121.217 119.070 -0.146 0.000 2.667 150 H HA 0.431 4.990 4.556 0.006 0.000 0.353 150 H C -1.204 174.065 175.328 -0.099 0.000 1.072 150 H CA -0.879 55.010 56.048 -0.264 0.000 1.214 150 H CB 1.748 31.008 29.762 -0.836 0.000 1.600 150 H HN 0.474 nan 8.280 nan 0.000 0.527 151 L N 3.029 124.303 121.223 0.085 0.000 2.278 151 L HA 0.648 4.992 4.340 0.006 0.000 0.287 151 L C 0.406 177.357 176.870 0.134 0.000 1.072 151 L CA 0.838 55.733 54.840 0.090 0.000 0.819 151 L CB -0.327 41.763 42.059 0.051 0.000 1.176 151 L HN 0.910 nan 8.230 nan 0.000 0.435 152 G N 3.723 112.616 108.800 0.156 0.000 2.361 152 G HA2 0.067 4.030 3.960 0.006 0.000 0.305 152 G HA3 0.067 4.030 3.960 0.006 0.000 0.305 152 G C -1.552 173.452 174.900 0.174 0.000 1.367 152 G CA -1.161 44.035 45.100 0.160 0.000 0.951 152 G HN 0.536 nan 8.290 nan 0.000 0.615 153 K N 0.162 120.618 120.400 0.094 0.000 2.298 153 K HA 0.341 4.664 4.320 0.006 0.000 0.280 153 K C 1.341 177.919 176.600 -0.037 0.000 1.032 153 K CA -0.691 55.615 56.287 0.032 0.000 0.958 153 K CB 1.774 34.271 32.500 -0.005 0.000 0.978 153 K HN 0.360 nan 8.250 nan 0.000 0.472 154 L N 3.457 124.606 121.223 -0.124 0.000 2.079 154 L HA -0.198 4.146 4.340 0.006 0.000 0.210 154 L C 1.331 178.019 176.870 -0.302 0.000 1.081 154 L CA 1.945 56.559 54.840 -0.376 0.000 0.752 154 L CB -0.349 41.515 42.059 -0.324 0.000 0.896 154 L HN 0.647 nan 8.230 nan 0.000 0.433 155 E N -0.039 120.059 120.200 -0.170 0.000 2.219 155 E HA -0.230 4.123 4.350 0.006 0.000 0.198 155 E C 1.663 178.200 176.600 -0.104 0.000 0.998 155 E CA 1.683 58.011 56.400 -0.120 0.000 0.818 155 E CB -0.117 29.541 29.700 -0.069 0.000 0.741 155 E HN 0.648 nan 8.360 nan 0.000 0.477 156 E N -0.462 119.678 120.200 -0.101 0.000 2.501 156 E HA 0.276 4.629 4.350 0.006 0.000 0.201 156 E C -0.234 176.328 176.600 -0.063 0.000 1.016 156 E CA -0.184 56.183 56.400 -0.055 0.000 0.920 156 E CB 0.834 30.527 29.700 -0.012 0.000 1.023 156 E HN 0.131 nan 8.360 nan 0.000 0.474 157 A N 1.777 124.497 122.820 -0.167 0.000 2.425 157 A HA 0.075 4.399 4.320 0.006 0.000 0.249 157 A C 0.001 177.530 177.584 -0.092 0.000 1.084 157 A CA -0.062 51.866 52.037 -0.182 0.000 0.781 157 A CB 0.211 18.834 19.000 -0.629 0.000 1.019 157 A HN 0.097 nan 8.150 nan 0.000 0.490 158 E N 1.442 121.638 120.200 -0.007 0.000 2.105 158 E HA 0.425 4.778 4.350 0.006 0.000 0.285 158 E C -1.016 175.605 176.600 0.034 0.000 1.055 158 E CA 0.120 56.531 56.400 0.018 0.000 0.843 158 E CB 0.591 30.321 29.700 0.050 0.000 1.067 158 E HN 0.510 nan 8.360 nan 0.000 0.398 159 L N 2.559 123.798 121.223 0.027 0.000 2.370 159 L HA 0.367 4.711 4.340 0.006 0.000 0.266 159 L C 0.083 177.023 176.870 0.117 0.000 1.002 159 L CA -0.915 53.980 54.840 0.091 0.000 0.818 159 L CB 2.132 44.200 42.059 0.015 0.000 1.325 159 L HN 0.404 nan 8.230 nan 0.000 0.418 160 E N 1.754 122.061 120.200 0.178 0.000 2.316 160 E HA 0.075 4.429 4.350 0.006 0.000 0.275 160 E C -0.492 176.184 176.600 0.127 0.000 1.029 160 E CA -0.219 56.248 56.400 0.111 0.000 0.871 160 E CB 1.322 31.055 29.700 0.054 0.000 1.022 160 E HN 0.411 nan 8.360 nan 0.000 0.418 161 E N 1.983 122.227 120.200 0.073 0.000 2.414 161 E HA 0.068 4.421 4.350 0.006 0.000 0.263 161 E C -0.143 176.494 176.600 0.061 0.000 1.000 161 E CA 0.457 56.895 56.400 0.063 0.000 0.914 161 E CB 0.333 30.052 29.700 0.032 0.000 0.948 161 E HN 0.669 nan 8.360 nan 0.000 0.444 162 A N 2.957 125.823 122.820 0.077 0.000 2.783 162 A HA -0.247 4.077 4.320 0.006 0.000 0.292 162 A C 0.919 178.528 177.584 0.040 0.000 1.495 162 A CA 1.217 53.290 52.037 0.060 0.000 0.787 162 A CB -2.092 16.924 19.000 0.027 0.000 1.017 162 A HN 0.788 nan 8.150 nan 0.000 0.516 163 A N -1.979 120.871 122.820 0.048 0.000 2.252 163 A HA 0.543 4.867 4.320 0.006 0.000 0.213 163 A C 0.392 177.776 177.584 -0.334 0.000 1.188 163 A CA 0.565 52.506 52.037 -0.160 0.000 0.863 163 A CB 0.230 19.068 19.000 -0.271 0.000 0.893 163 A HN 0.856 nan 8.150 nan 0.000 0.495 164 Y N -0.076 120.244 120.300 0.033 0.000 2.409 164 Y HA 0.338 4.891 4.550 0.006 0.000 0.339 164 Y C 0.465 176.396 175.900 0.052 0.000 1.033 164 Y CA -0.975 57.152 58.100 0.045 0.000 1.094 164 Y CB 1.391 39.879 38.460 0.047 0.000 1.210 164 Y HN 0.155 nan 8.280 nan 0.000 0.456 165 D N 1.615 122.127 120.400 0.187 0.000 2.348 165 D HA 0.176 4.819 4.640 0.006 0.000 0.211 165 D C 0.573 176.980 176.300 0.178 0.000 0.998 165 D CA 0.621 54.708 54.000 0.145 0.000 0.873 165 D CB 0.710 41.576 40.800 0.110 0.000 0.925 165 D HN 0.755 nan 8.370 nan 0.000 0.524 166 G N -0.342 108.580 108.800 0.204 0.000 2.579 166 G HA2 0.413 4.377 3.960 0.006 0.000 0.292 166 G HA3 0.413 4.377 3.960 0.006 0.000 0.292 166 G C -1.779 173.211 174.900 0.150 0.000 1.484 166 G CA -0.479 44.733 45.100 0.188 0.000 0.813 166 G HN -0.067 nan 8.290 nan 0.000 0.515 167 V N 0.452 120.433 119.914 0.113 0.000 2.525 167 V HA 0.748 4.872 4.120 0.006 0.000 0.299 167 V C 0.247 176.354 176.094 0.022 0.000 1.034 167 V CA -0.478 61.845 62.300 0.039 0.000 0.863 167 V CB 1.378 33.208 31.823 0.012 0.000 0.999 167 V HN 1.428 nan 8.190 nan 0.000 0.423 168 A N 6.634 129.456 122.820 0.004 0.000 2.271 168 A HA 0.892 5.216 4.320 0.006 0.000 0.317 168 A C -0.839 176.727 177.584 -0.030 0.000 1.245 168 A CA -0.410 51.622 52.037 -0.008 0.000 0.857 168 A CB 0.563 19.559 19.000 -0.007 0.000 1.175 168 A HN 0.796 nan 8.150 nan 0.000 0.512 169 L N 2.281 123.483 121.223 -0.036 0.000 2.341 169 L HA 0.527 4.870 4.340 0.006 0.000 0.278 169 L C -0.954 175.906 176.870 -0.017 0.000 1.005 169 L CA -0.674 54.139 54.840 -0.046 0.000 0.818 169 L CB 2.129 44.141 42.059 -0.079 0.000 1.259 169 L HN 0.705 nan 8.230 nan 0.000 0.418 170 D N 4.793 125.178 120.400 -0.024 0.000 2.336 170 D HA 0.577 5.221 4.640 0.006 0.000 0.248 170 D C -1.491 174.810 176.300 0.002 0.000 1.326 170 D CA -0.198 53.811 54.000 0.016 0.000 0.973 170 D CB 0.963 41.711 40.800 -0.087 0.000 1.255 170 D HN 0.275 nan 8.370 nan 0.000 0.558 171 L N -1.081 120.133 121.223 -0.014 0.000 2.869 171 L HA 0.683 5.026 4.340 0.006 0.000 0.265 171 L C 1.421 178.219 176.870 -0.119 0.000 1.011 171 L CA -0.907 53.898 54.840 -0.059 0.000 0.913 171 L CB -0.180 41.823 42.059 -0.093 0.000 1.490 171 L HN 0.100 nan 8.230 nan 0.000 0.410 172 M N -0.826 118.699 119.600 -0.125 0.000 2.229 172 M HA 0.245 4.728 4.480 0.006 0.000 0.264 172 M C 0.805 176.877 176.300 -0.380 0.000 1.063 172 M CA 2.095 57.311 55.300 -0.140 0.000 1.114 172 M CB -1.026 31.541 32.600 -0.055 0.000 1.387 172 M HN 0.737 nan 8.290 nan 0.000 0.420 173 E N 0.508 120.357 120.200 -0.584 0.000 3.651 173 E HA 0.189 4.543 4.350 0.006 0.000 0.220 173 E C -2.125 173.711 176.600 -1.274 0.000 1.222 173 E CA -1.795 53.837 56.400 -1.279 0.000 1.114 173 E CB 0.976 30.264 29.700 -0.688 0.000 1.278 173 E HN 0.430 nan 8.360 nan 0.000 0.412 174 P HA -0.172 nan 4.420 nan 0.000 0.222 174 P C 0.932 178.001 177.300 -0.384 0.000 1.147 174 P CA 0.859 63.637 63.100 -0.537 0.000 0.790 174 P CB -0.133 31.377 31.700 -0.318 0.000 0.780 175 W N 1.679 122.944 121.300 -0.059 0.000 2.350 175 W HA -0.041 4.622 4.660 0.005 0.000 0.289 175 W C 1.753 178.241 176.519 -0.051 0.000 1.215 175 W CA 0.797 58.111 57.345 -0.052 0.000 1.236 175 W CB -1.792 27.663 29.460 -0.009 0.000 1.130 175 W HN -0.113 nan 8.180 nan 0.000 0.541 176 K N 0.749 121.078 120.400 -0.118 0.000 2.362 176 K HA -0.074 4.250 4.320 0.006 0.000 0.200 176 K C 1.642 178.194 176.600 -0.079 0.000 1.046 176 K CA 1.686 57.949 56.287 -0.039 0.000 0.952 176 K CB -0.169 32.274 32.500 -0.095 0.000 0.753 176 K HN 0.362 nan 8.250 nan 0.000 0.466 177 V N -2.452 117.376 119.914 -0.144 0.000 3.427 177 V HA 0.134 4.257 4.120 0.006 0.000 0.305 177 V C 1.332 177.330 176.094 -0.160 0.000 1.412 177 V CA 0.093 62.302 62.300 -0.151 0.000 1.086 177 V CB -0.418 31.299 31.823 -0.176 0.000 0.964 177 V HN 0.094 nan 8.190 nan 0.000 0.439 178 L N 0.323 121.423 121.223 -0.205 0.000 2.093 178 L HA -0.078 4.266 4.340 0.006 0.000 0.208 178 L C 2.685 179.374 176.870 -0.300 0.000 1.085 178 L CA 2.293 56.948 54.840 -0.307 0.000 0.755 178 L CB -0.331 41.369 42.059 -0.598 0.000 0.904 178 L HN 0.513 nan 8.230 nan 0.000 0.435 179 E N 0.648 120.697 120.200 -0.253 0.000 2.031 179 E HA -0.305 4.048 4.350 0.006 0.000 0.193 179 E C 2.151 178.725 176.600 -0.043 0.000 0.994 179 E CA 1.516 57.895 56.400 -0.035 0.000 0.800 179 E CB 0.149 29.894 29.700 0.076 0.000 0.752 179 E HN 0.118 nan 8.360 nan 0.000 0.447 180 K N 0.545 120.900 120.400 -0.075 0.000 2.057 180 K HA -0.073 4.251 4.320 0.006 0.000 0.207 180 K C 1.801 178.345 176.600 -0.092 0.000 1.049 180 K CA 1.483 57.710 56.287 -0.099 0.000 0.931 180 K CB -0.515 31.892 32.500 -0.156 0.000 0.714 180 K HN 0.206 nan 8.250 nan 0.000 0.440 181 A N 0.466 123.245 122.820 -0.069 0.000 1.902 181 A HA -0.079 4.245 4.320 0.006 0.000 0.217 181 A C 2.357 180.008 177.584 0.111 0.000 1.181 181 A CA 2.080 54.123 52.037 0.011 0.000 0.623 181 A CB -1.064 17.958 19.000 0.037 0.000 0.818 181 A HN 0.408 nan 8.150 nan 0.000 0.443 182 A N -0.608 122.259 122.820 0.078 0.000 1.933 182 A HA -0.028 4.296 4.320 0.006 0.000 0.218 182 A C 2.139 179.649 177.584 -0.124 0.000 1.175 182 A CA 1.702 53.624 52.037 -0.193 0.000 0.628 182 A CB -0.581 18.217 19.000 -0.336 0.000 0.814 182 A HN 0.670 nan 8.150 nan 0.000 0.444 183 L N -0.319 120.869 121.223 -0.058 0.000 2.017 183 L HA -0.052 4.291 4.340 0.006 0.000 0.208 183 L C 2.678 179.556 176.870 0.014 0.000 1.073 183 L CA 2.249 57.072 54.840 -0.028 0.000 0.745 183 L CB -0.664 41.383 42.059 -0.021 0.000 0.894 183 L HN 0.321 nan 8.230 nan 0.000 0.432 184 A N -0.752 122.081 122.820 0.021 0.000 1.930 184 A HA -0.039 4.285 4.320 0.006 0.000 0.217 184 A C 1.187 178.889 177.584 0.197 0.000 1.175 184 A CA 0.800 52.905 52.037 0.114 0.000 0.627 184 A CB -0.809 18.129 19.000 -0.105 0.000 0.815 184 A HN 0.313 nan 8.150 nan 0.000 0.443 185 L N 0.958 122.247 121.223 0.110 0.000 2.331 185 L HA 0.259 4.602 4.340 0.006 0.000 0.278 185 L C 0.075 176.989 176.870 0.073 0.000 1.106 185 L CA -0.277 54.640 54.840 0.128 0.000 0.824 185 L CB 0.343 42.489 42.059 0.145 0.000 1.142 185 L HN 0.205 nan 8.230 nan 0.000 0.443 186 K N 6.232 126.682 120.400 0.084 0.000 2.489 186 K HA 0.097 4.421 4.320 0.006 0.000 0.278 186 K C -2.207 174.397 176.600 0.008 0.000 1.000 186 K CA -1.221 55.090 56.287 0.040 0.000 1.012 186 K CB -0.068 32.458 32.500 0.042 0.000 0.903 186 K HN 0.487 nan 8.250 nan 0.000 0.485 187 P HA -0.142 nan 4.420 nan 0.000 0.263 187 P C -0.309 176.971 177.300 -0.034 0.000 1.175 187 P CA 0.927 64.019 63.100 -0.012 0.000 0.761 187 P CB 0.360 32.062 31.700 0.003 0.000 0.794 188 D N 0.002 120.362 120.400 -0.066 0.000 2.911 188 D HA -0.150 4.493 4.640 0.006 0.000 0.199 188 D C 0.097 176.211 176.300 -0.310 0.000 1.041 188 D CA 1.208 55.125 54.000 -0.138 0.000 1.013 188 D CB -0.502 40.259 40.800 -0.065 0.000 1.093 188 D HN 0.279 nan 8.370 nan 0.000 0.431 189 R N -0.649 119.708 120.500 -0.239 0.000 2.606 189 R HA 0.690 5.033 4.340 0.006 0.000 0.249 189 R C 0.138 176.221 176.300 -0.361 0.000 1.127 189 R CA -0.250 55.701 56.100 -0.249 0.000 1.133 189 R CB 0.070 30.382 30.300 0.019 0.000 1.243 189 R HN 0.015 nan 8.270 nan 0.000 0.558 190 F N 0.007 120.037 119.950 0.133 0.000 2.522 190 F HA 0.482 5.011 4.527 0.004 0.000 0.324 190 F C 0.236 176.099 175.800 0.105 0.000 1.077 190 F CA -0.894 57.182 58.000 0.127 0.000 0.944 190 F CB 1.378 40.429 39.000 0.086 0.000 1.175 190 F HN 0.114 nan 8.300 nan 0.000 0.468 191 L N 3.312 124.679 121.223 0.240 0.000 2.307 191 L HA 0.840 5.184 4.340 0.006 0.000 0.284 191 L C -1.502 175.396 176.870 0.046 0.000 1.023 191 L CA -0.628 54.246 54.840 0.058 0.000 0.810 191 L CB 1.329 43.269 42.059 -0.200 0.000 1.231 191 L HN 0.427 nan 8.230 nan 0.000 0.423 192 V N 4.680 124.610 119.914 0.027 0.000 2.483 192 V HA 0.732 4.855 4.120 0.006 0.000 0.297 192 V C -0.087 176.009 176.094 0.003 0.000 1.027 192 V CA -0.434 61.877 62.300 0.019 0.000 0.855 192 V CB 1.444 33.282 31.823 0.026 0.000 0.995 192 V HN 0.891 nan 8.190 nan 0.000 0.424 193 A N 4.177 127.001 122.820 0.007 0.000 2.337 193 A HA 0.799 5.122 4.320 0.006 0.000 0.329 193 A C -1.420 176.225 177.584 0.102 0.000 1.146 193 A CA -0.557 51.495 52.037 0.025 0.000 0.800 193 A CB 1.042 20.030 19.000 -0.019 0.000 1.220 193 A HN 0.907 nan 8.150 nan 0.000 0.472 194 Y N 2.368 122.646 120.300 -0.038 0.000 2.331 194 Y HA 0.671 5.224 4.550 0.005 0.000 0.338 194 Y C -1.134 174.767 175.900 0.001 0.000 0.976 194 Y CA -0.586 57.498 58.100 -0.027 0.000 1.137 194 Y CB 0.895 39.317 38.460 -0.064 0.000 1.172 194 Y HN 0.542 nan 8.280 nan 0.000 0.478 195 L N 9.210 130.339 121.223 -0.157 0.000 2.476 195 L HA 0.371 4.715 4.340 0.006 0.000 0.269 195 L C -2.070 174.780 176.870 -0.033 0.000 0.965 195 L CA -1.899 52.912 54.840 -0.048 0.000 0.845 195 L CB 2.624 44.732 42.059 0.082 0.000 1.259 195 L HN 0.462 nan 8.230 nan 0.000 0.403 196 P HA -0.046 nan 4.420 nan 0.000 0.217 196 P C -0.241 177.266 177.300 0.346 0.000 1.151 196 P CA 1.084 64.210 63.100 0.043 0.000 0.828 196 P CB 0.269 31.979 31.700 0.017 0.000 0.788 197 N N -0.361 118.502 118.700 0.273 0.000 2.399 197 N HA 0.108 4.852 4.740 0.006 0.000 0.295 197 N C 0.742 176.329 175.510 0.128 0.000 1.048 197 N CA -0.568 52.622 53.050 0.232 0.000 0.886 197 N CB 1.640 40.200 38.487 0.122 0.000 1.185 197 N HN -0.185 nan 8.380 nan 0.000 0.487 198 I N 2.349 122.906 120.570 -0.021 0.000 2.454 198 I HA -0.237 3.937 4.170 0.006 0.000 0.254 198 I C 2.272 178.277 176.117 -0.186 0.000 1.156 198 I CA 1.644 62.719 61.300 -0.375 0.000 1.433 198 I CB -0.395 37.355 38.000 -0.417 0.000 1.082 198 I HN 0.669 nan 8.210 nan 0.000 0.432 199 T N -2.157 112.352 114.554 -0.075 0.000 2.788 199 T HA -0.232 4.122 4.350 0.006 0.000 0.268 199 T C 1.818 176.505 174.700 -0.023 0.000 1.044 199 T CA 1.411 63.480 62.100 -0.052 0.000 1.139 199 T CB -0.587 68.267 68.868 -0.022 0.000 0.867 199 T HN 0.460 nan 8.240 nan 0.000 0.454 200 Q N 0.550 120.386 119.800 0.060 0.000 2.079 200 Q HA -0.017 4.326 4.340 0.006 0.000 0.200 200 Q C 2.665 178.765 176.000 0.166 0.000 0.974 200 Q CA 1.286 57.210 55.803 0.202 0.000 0.840 200 Q CB -0.498 28.391 28.738 0.252 0.000 0.898 200 Q HN 0.417 nan 8.270 nan 0.000 0.430 201 V N 1.254 121.184 119.914 0.027 0.000 2.255 201 V HA -0.293 3.831 4.120 0.006 0.000 0.247 201 V C 2.200 178.268 176.094 -0.044 0.000 1.051 201 V CA 1.743 64.022 62.300 -0.035 0.000 1.018 201 V CB -0.557 31.131 31.823 -0.225 0.000 0.641 201 V HN 0.349 nan 8.190 nan 0.000 0.445 202 L N -0.346 120.822 121.223 -0.092 0.000 2.083 202 L HA -0.210 4.133 4.340 0.006 0.000 0.209 202 L C 2.581 179.388 176.870 -0.105 0.000 1.083 202 L CA 1.964 56.747 54.840 -0.095 0.000 0.752 202 L CB -0.573 41.421 42.059 -0.108 0.000 0.899 202 L HN 0.423 nan 8.230 nan 0.000 0.433 203 E N 0.438 120.545 120.200 -0.154 0.000 2.077 203 E HA -0.278 4.076 4.350 0.006 0.000 0.193 203 E C 2.185 178.651 176.600 -0.223 0.000 0.989 203 E CA 1.232 57.428 56.400 -0.340 0.000 0.800 203 E CB -0.045 29.226 29.700 -0.715 0.000 0.746 203 E HN 0.280 nan 8.360 nan 0.000 0.452 204 L N 0.311 121.573 121.223 0.066 0.000 2.046 204 L HA -0.139 4.204 4.340 0.006 0.000 0.208 204 L C 2.227 179.149 176.870 0.086 0.000 1.077 204 L CA 1.374 56.359 54.840 0.242 0.000 0.747 204 L CB -0.522 41.704 42.059 0.277 0.000 0.896 204 L HN 0.060 nan 8.230 nan 0.000 0.432 205 V N 0.361 120.293 119.914 0.030 0.000 2.287 205 V HA -0.345 3.778 4.120 0.006 0.000 0.248 205 V C 3.231 179.335 176.094 0.016 0.000 1.053 205 V CA 2.529 64.839 62.300 0.017 0.000 1.027 205 V CB -1.250 30.570 31.823 -0.005 0.000 0.646 205 V HN 0.651 nan 8.190 nan 0.000 0.447 206 R N -0.047 120.440 120.500 -0.022 0.000 2.075 206 R HA -0.011 4.333 4.340 0.006 0.000 0.232 206 R C 2.318 178.616 176.300 -0.004 0.000 1.126 206 R CA 1.998 58.079 56.100 -0.030 0.000 0.963 206 R CB -1.513 28.738 30.300 -0.081 0.000 0.858 206 R HN 0.628 nan 8.270 nan 0.000 0.435 207 A N 0.797 123.619 122.820 0.003 0.000 1.933 207 A HA 0.237 4.560 4.320 0.006 0.000 0.218 207 A C 2.762 180.472 177.584 0.211 0.000 1.175 207 A CA 1.797 53.889 52.037 0.092 0.000 0.628 207 A CB -0.758 18.334 19.000 0.153 0.000 0.814 207 A HN 0.995 nan 8.150 nan 0.000 0.444 208 A N -0.276 122.645 122.820 0.168 0.000 2.121 208 A HA -0.080 4.244 4.320 0.006 0.000 0.218 208 A C 1.680 179.364 177.584 0.166 0.000 1.154 208 A CA 1.301 53.461 52.037 0.205 0.000 0.679 208 A CB -0.443 18.611 19.000 0.090 0.000 0.795 208 A HN 0.649 nan 8.150 nan 0.000 0.458 209 E N -0.402 119.857 120.200 0.097 0.000 2.478 209 E HA 0.057 4.410 4.350 0.006 0.000 0.198 209 E C 1.433 178.025 176.600 -0.014 0.000 1.046 209 E CA 0.476 56.910 56.400 0.056 0.000 0.870 209 E CB -0.078 29.652 29.700 0.051 0.000 0.818 209 E HN 0.614 nan 8.360 nan 0.000 0.527 210 A N 0.520 123.302 122.820 -0.064 0.000 2.387 210 A HA 0.098 4.421 4.320 0.006 0.000 0.234 210 A C 0.019 177.246 177.584 -0.595 0.000 1.253 210 A CA -0.096 51.774 52.037 -0.279 0.000 0.894 210 A CB 0.131 18.951 19.000 -0.301 0.000 0.963 210 A HN 0.122 nan 8.150 nan 0.000 0.508 211 H N -0.786 118.199 119.070 -0.143 0.000 2.946 211 H HA 0.300 4.859 4.556 0.006 0.000 0.365 211 H C -2.736 172.179 175.328 -0.687 0.000 1.197 211 H CA -1.906 53.989 56.048 -0.254 0.000 1.131 211 H CB 1.612 31.372 29.762 -0.004 0.000 1.849 211 H HN -0.049 nan 8.280 nan 0.000 0.555 212 P HA 0.169 nan 4.420 nan 0.000 0.226 212 P C -0.931 175.435 177.300 -1.557 0.000 1.783 212 P CA 0.342 62.443 63.100 -1.665 0.000 0.980 212 P CB -0.966 30.265 31.700 -0.781 0.000 1.967 213 F N 0.573 119.940 119.950 -0.972 0.000 2.565 213 F HA 0.512 5.042 4.527 0.005 0.000 0.313 213 F C 0.762 176.538 175.800 -0.040 0.000 1.091 213 F CA -1.080 56.718 58.000 -0.337 0.000 0.915 213 F CB 2.471 41.383 39.000 -0.147 0.000 1.208 213 F HN -0.120 nan 8.300 nan 0.000 0.453 214 R N 2.603 123.358 120.500 0.425 0.000 2.387 214 R HA 0.622 4.966 4.340 0.006 0.000 0.314 214 R C -1.366 175.093 176.300 0.265 0.000 0.958 214 R CA -0.941 55.393 56.100 0.390 0.000 0.846 214 R CB 1.178 31.711 30.300 0.389 0.000 1.147 214 R HN 0.670 nan 8.270 nan 0.000 0.447 215 L N 3.928 125.272 121.223 0.200 0.000 2.462 215 L HA 0.093 4.436 4.340 0.006 0.000 0.272 215 L C 0.234 177.196 176.870 0.154 0.000 1.166 215 L CA 1.030 55.957 54.840 0.145 0.000 0.880 215 L CB 0.775 42.896 42.059 0.103 0.000 1.142 215 L HN 0.807 nan 8.230 nan 0.000 0.473 216 E N 4.469 124.766 120.200 0.162 0.000 2.354 216 E HA 0.257 4.610 4.350 0.006 0.000 0.203 216 E C -0.195 176.475 176.600 0.116 0.000 0.841 216 E CA 0.316 56.820 56.400 0.173 0.000 1.046 216 E CB 0.600 30.471 29.700 0.284 0.000 1.040 216 E HN 0.534 nan 8.360 nan 0.000 0.504 217 R N 0.405 120.962 120.500 0.095 0.000 2.626 217 R HA 0.560 4.903 4.340 0.006 0.000 0.274 217 R C -0.950 175.384 176.300 0.058 0.000 1.031 217 R CA -0.625 55.513 56.100 0.063 0.000 0.898 217 R CB 2.302 32.626 30.300 0.040 0.000 1.222 217 R HN -0.182 nan 8.270 nan 0.000 0.455 218 V N 4.109 124.056 119.914 0.055 0.000 2.482 218 V HA 0.506 4.629 4.120 0.006 0.000 0.295 218 V C -0.715 175.438 176.094 0.098 0.000 1.026 218 V CA -0.777 61.562 62.300 0.065 0.000 0.856 218 V CB 1.585 33.422 31.823 0.023 0.000 1.001 218 V HN 0.668 nan 8.190 nan 0.000 0.424 219 L N 2.472 123.776 121.223 0.135 0.000 2.409 219 L HA 0.851 5.194 4.340 0.006 0.000 0.255 219 L C -0.749 176.214 176.870 0.155 0.000 1.027 219 L CA -0.720 54.201 54.840 0.134 0.000 0.834 219 L CB 2.225 44.329 42.059 0.076 0.000 1.426 219 L HN 0.484 nan 8.230 nan 0.000 0.411 220 E N 0.829 121.091 120.200 0.103 0.000 2.176 220 E HA 0.590 4.944 4.350 0.006 0.000 0.267 220 E C -1.257 175.332 176.600 -0.018 0.000 0.893 220 E CA -1.015 55.379 56.400 -0.010 0.000 0.761 220 E CB 2.596 32.285 29.700 -0.018 0.000 1.133 220 E HN 0.461 nan 8.360 nan 0.000 0.409 221 V N 2.439 122.309 119.914 -0.073 0.000 2.461 221 V HA 0.505 4.629 4.120 0.006 0.000 0.275 221 V C 0.539 176.596 176.094 -0.061 0.000 1.047 221 V CA -0.369 61.904 62.300 -0.046 0.000 0.955 221 V CB 1.379 33.137 31.823 -0.108 0.000 0.988 221 V HN 0.780 nan 8.190 nan 0.000 0.471 222 G N 3.999 112.836 108.800 0.062 0.000 2.530 222 G HA2 0.539 4.503 3.960 0.006 0.000 0.316 222 G HA3 0.539 4.503 3.960 0.006 0.000 0.316 222 G C -1.706 173.399 174.900 0.341 0.000 1.298 222 G CA -0.399 44.761 45.100 0.100 0.000 0.948 222 G HN 0.563 nan 8.290 nan 0.000 0.486 223 W N 2.251 123.544 121.300 -0.012 0.000 2.363 223 W HA 0.448 5.111 4.660 0.005 0.000 0.314 223 W C 0.477 177.013 176.519 0.029 0.000 0.994 223 W CA -1.744 55.610 57.345 0.015 0.000 1.449 223 W CB 0.990 30.457 29.460 0.013 0.000 1.248 223 W HN 0.414 nan 8.180 nan 0.000 0.409 224 R N 3.213 123.855 120.500 0.236 0.000 2.248 224 R HA 0.139 4.483 4.340 0.006 0.000 0.337 224 R C 0.247 176.679 176.300 0.220 0.000 1.085 224 R CA -0.081 56.125 56.100 0.176 0.000 0.934 224 R CB 0.478 30.873 30.300 0.159 0.000 1.034 224 R HN 0.235 nan 8.270 nan 0.000 0.465 225 E N 3.728 124.027 120.200 0.165 0.000 2.331 225 E HA 0.013 4.366 4.350 0.006 0.000 0.272 225 E C -0.770 175.925 176.600 0.158 0.000 1.036 225 E CA 0.054 56.559 56.400 0.174 0.000 0.864 225 E CB 0.793 30.561 29.700 0.113 0.000 1.035 225 E HN 0.417 nan 8.360 nan 0.000 0.408 226 W N 0.949 122.205 121.300 -0.074 0.000 2.570 226 W HA 0.238 4.901 4.660 0.006 0.000 0.337 226 W C 0.547 176.952 176.519 -0.190 0.000 1.067 226 W CA -0.617 56.647 57.345 -0.136 0.000 1.229 226 W CB 0.816 30.203 29.460 -0.122 0.000 1.355 226 W HN 0.410 nan 8.180 nan 0.000 0.555 227 E N 1.726 121.827 120.200 -0.164 0.000 2.109 227 E HA 0.485 4.839 4.350 0.006 0.000 0.278 227 E C -1.532 174.946 176.600 -0.204 0.000 0.954 227 E CA -0.286 55.962 56.400 -0.253 0.000 0.779 227 E CB 0.890 30.291 29.700 -0.498 0.000 1.093 227 E HN 0.261 nan 8.360 nan 0.000 0.401 228 V N 3.881 123.755 119.914 -0.068 0.000 2.409 228 V HA 0.642 4.766 4.120 0.006 0.000 0.290 228 V C -0.118 175.961 176.094 -0.024 0.000 1.017 228 V CA -0.466 61.818 62.300 -0.027 0.000 0.841 228 V CB 1.243 33.069 31.823 0.005 0.000 1.003 228 V HN 0.707 nan 8.190 nan 0.000 0.426 229 R N 4.762 125.252 120.500 -0.017 0.000 2.721 229 R HA 0.615 4.959 4.340 0.006 0.000 0.272 229 R C -0.700 175.610 176.300 0.017 0.000 1.721 229 R CA -0.519 55.583 56.100 0.003 0.000 1.325 229 R CB 0.413 30.718 30.300 0.008 0.000 1.271 229 R HN 0.748 nan 8.270 nan 0.000 0.556 230 L N 2.807 124.039 121.223 0.016 0.000 2.578 230 L HA 0.123 4.466 4.340 0.006 0.000 0.279 230 L C -0.519 176.369 176.870 0.030 0.000 1.227 230 L CA -0.869 53.985 54.840 0.024 0.000 0.900 230 L CB 0.899 42.967 42.059 0.015 0.000 1.144 230 L HN 0.585 nan 8.230 nan 0.000 0.496 231 P HA 0.072 nan 4.420 nan 0.000 0.257 231 P C 0.027 177.368 177.300 0.068 0.000 1.281 231 P CA 0.054 63.183 63.100 0.048 0.000 0.826 231 P CB 0.243 31.971 31.700 0.048 0.000 1.237 232 V N 1.294 121.248 119.914 0.068 0.000 2.555 232 V HA 0.459 4.583 4.120 0.006 0.000 0.286 232 V C 0.519 176.644 176.094 0.053 0.000 1.044 232 V CA 0.038 62.392 62.300 0.090 0.000 1.026 232 V CB 0.493 32.367 31.823 0.086 0.000 0.981 232 V HN 0.326 nan 8.190 nan 0.000 0.480 233 A N 5.037 127.914 122.820 0.094 0.000 2.541 233 A HA 0.732 5.055 4.320 0.006 0.000 0.285 233 A C -0.855 176.847 177.584 0.196 0.000 1.058 233 A CA -0.596 51.515 52.037 0.124 0.000 0.886 233 A CB 0.700 19.814 19.000 0.190 0.000 1.411 233 A HN 1.368 nan 8.150 nan 0.000 0.403 234 H N -0.327 118.748 119.070 0.009 0.000 3.042 234 H HA 0.739 5.299 4.556 0.006 0.000 0.346 234 H C -3.528 171.263 175.328 -0.896 0.000 1.294 234 H CA -2.051 53.708 56.048 -0.482 0.000 1.141 234 H CB 0.734 30.257 29.762 -0.398 0.000 1.872 234 H HN 0.248 nan 8.280 nan 0.000 0.541 235 P HA 0.019 nan 4.420 nan 0.000 0.265 235 P C -0.208 176.826 177.300 -0.443 0.000 1.187 235 P CA 0.012 62.459 63.100 -1.089 0.000 0.766 235 P CB 0.530 31.714 31.700 -0.860 0.000 0.820 236 R N 2.323 122.634 120.500 -0.315 0.000 2.585 236 R HA -0.001 4.342 4.340 0.006 0.000 0.275 236 R C 0.892 177.133 176.300 -0.098 0.000 1.018 236 R CA 0.211 56.189 56.100 -0.202 0.000 1.072 236 R CB -0.115 30.133 30.300 -0.087 0.000 0.953 236 R HN 0.458 nan 8.270 nan 0.000 0.419 237 F N 0.972 120.963 119.950 0.068 0.000 2.171 237 F HA -0.143 4.388 4.527 0.006 0.000 0.300 237 F C 1.856 177.647 175.800 -0.016 0.000 1.090 237 F CA 1.507 59.503 58.000 -0.007 0.000 1.293 237 F CB -0.336 38.653 39.000 -0.019 0.000 1.013 237 F HN 0.537 nan 8.300 nan 0.000 0.486 238 Q N 1.159 121.061 119.800 0.170 0.000 2.333 238 Q HA 0.581 4.925 4.340 0.006 0.000 0.268 238 Q C -0.502 175.527 176.000 0.047 0.000 1.007 238 Q CA -0.831 55.026 55.803 0.090 0.000 0.810 238 Q CB 1.106 29.894 28.738 0.084 0.000 1.264 238 Q HN 0.235 nan 8.270 nan 0.000 0.452 239 Q N 0.455 120.270 119.800 0.026 0.000 2.399 239 Q HA 0.569 4.912 4.340 0.006 0.000 0.276 239 Q C -0.491 175.502 176.000 -0.011 0.000 1.098 239 Q CA -1.091 54.717 55.803 0.010 0.000 0.827 239 Q CB 2.360 31.100 28.738 0.004 0.000 1.386 239 Q HN 0.580 nan 8.270 nan 0.000 0.443 240 V N 2.032 121.927 119.914 -0.031 0.000 2.425 240 V HA 0.022 4.145 4.120 0.006 0.000 0.276 240 V C 1.359 177.398 176.094 -0.092 0.000 1.017 240 V CA 0.993 63.238 62.300 -0.092 0.000 1.062 240 V CB 0.223 31.947 31.823 -0.164 0.000 0.997 240 V HN 1.038 nan 8.190 nan 0.000 0.476 241 G N 3.575 112.330 108.800 -0.074 0.000 2.453 241 G HA2 -0.008 3.955 3.960 0.006 0.000 0.215 241 G HA3 -0.008 3.955 3.960 0.006 0.000 0.215 241 G C 0.391 175.271 174.900 -0.035 0.000 1.147 241 G CA 0.421 45.494 45.100 -0.044 0.000 0.802 241 G HN 0.760 nan 8.290 nan 0.000 0.535 242 H N -1.821 117.112 119.070 -0.228 0.000 3.112 242 H HA 0.436 4.995 4.556 0.006 0.000 0.347 242 H C 0.556 175.656 175.328 -0.381 0.000 1.188 242 H CA 0.108 55.971 56.048 -0.309 0.000 1.240 242 H CB 1.362 30.954 29.762 -0.284 0.000 1.920 242 H HN 0.011 nan 8.280 nan 0.000 0.535 243 T N 1.299 115.206 114.554 -1.079 0.000 3.272 243 T HA 0.756 5.110 4.350 0.006 0.000 0.247 243 T C 0.446 174.471 174.700 -1.126 0.000 0.990 243 T CA 0.438 61.988 62.100 -0.917 0.000 1.213 243 T CB 0.024 68.430 68.868 -0.769 0.000 1.124 243 T HN 0.800 nan 8.240 nan 0.000 0.401 244 A N 0.118 122.181 122.820 -1.261 0.000 2.610 244 A HA 0.682 5.006 4.320 0.006 0.000 0.291 244 A C -1.764 175.346 177.584 -0.788 0.000 1.086 244 A CA -1.026 50.372 52.037 -1.064 0.000 0.677 244 A CB 0.458 18.548 19.000 -1.517 0.000 1.278 244 A HN 0.295 nan 8.150 nan 0.000 0.414 245 F N 0.272 120.090 119.950 -0.220 0.000 2.389 245 F HA 0.579 5.109 4.527 0.005 0.000 0.337 245 F C 0.375 176.102 175.800 -0.122 0.000 1.112 245 F CA -0.160 57.784 58.000 -0.094 0.000 1.192 245 F CB 0.980 39.971 39.000 -0.015 0.000 1.185 245 F HN 0.311 nan 8.300 nan 0.000 0.552 246 L N 3.198 124.497 121.223 0.127 0.000 2.307 246 L HA 0.608 4.951 4.340 0.006 0.000 0.284 246 L C -0.939 175.987 176.870 0.094 0.000 1.023 246 L CA -0.942 53.953 54.840 0.091 0.000 0.810 246 L CB 1.587 43.681 42.059 0.058 0.000 1.231 246 L HN 0.269 nan 8.230 nan 0.000 0.423 247 V N 2.516 122.472 119.914 0.069 0.000 2.378 247 V HA 0.615 4.739 4.120 0.006 0.000 0.288 247 V C 0.141 176.254 176.094 0.032 0.000 1.016 247 V CA -0.512 61.817 62.300 0.047 0.000 0.840 247 V CB 1.582 33.425 31.823 0.032 0.000 0.994 247 V HN 0.851 nan 8.190 nan 0.000 0.431 248 A N 6.662 129.512 122.820 0.050 0.000 2.288 248 A HA 0.910 5.234 4.320 0.006 0.000 0.320 248 A C -0.805 176.860 177.584 0.136 0.000 1.217 248 A CA -0.457 51.633 52.037 0.089 0.000 0.840 248 A CB 0.670 19.710 19.000 0.067 0.000 1.179 248 A HN 0.802 nan 8.150 nan 0.000 0.504 249 L N 2.038 123.342 121.223 0.135 0.000 2.346 249 L HA 0.628 4.971 4.340 0.006 0.000 0.274 249 L C 0.390 177.436 176.870 0.294 0.000 1.007 249 L CA -0.682 54.239 54.840 0.135 0.000 0.818 249 L CB 1.910 43.846 42.059 -0.205 0.000 1.284 249 L HN 0.802 nan 8.230 nan 0.000 0.424 250 R N 1.867 122.536 120.500 0.282 0.000 2.393 250 R HA 0.392 4.736 4.340 0.006 0.000 0.310 250 R C -0.423 176.011 176.300 0.224 0.000 0.968 250 R CA -0.944 55.189 56.100 0.054 0.000 0.867 250 R CB 1.353 31.607 30.300 -0.077 0.000 1.124 250 R HN 0.478 nan 8.270 nan 0.000 0.450 251 R N 4.031 124.595 120.500 0.106 0.000 2.489 251 R HA -0.009 4.334 4.340 0.006 0.000 0.287 251 R C -0.757 175.592 176.300 0.081 0.000 1.053 251 R CA 0.017 56.098 56.100 -0.033 0.000 1.036 251 R CB 0.213 30.465 30.300 -0.081 0.000 0.966 251 R HN 0.392 nan 8.270 nan 0.000 0.432 252 W N 4.174 125.376 121.300 -0.165 0.000 2.187 252 W HA 0.054 4.717 4.660 0.006 0.000 0.348 252 W C 0.791 177.252 176.519 -0.098 0.000 1.282 252 W CA -0.337 56.944 57.345 -0.106 0.000 1.271 252 W CB 0.063 29.460 29.460 -0.105 0.000 1.170 252 W HN 0.503 nan 8.180 nan 0.000 0.583 253 K N 1.684 122.150 120.400 0.110 0.000 2.569 253 K HA 0.063 4.386 4.320 0.006 0.000 0.280 253 K C 0.723 177.359 176.600 0.061 0.000 0.984 253 K CA 0.649 56.957 56.287 0.035 0.000 1.064 253 K CB 0.168 32.651 32.500 -0.029 0.000 0.866 253 K HN 0.629 nan 8.250 nan 0.000 0.492 254 G N 2.496 111.315 108.800 0.032 0.000 2.606 254 G HA2 0.283 4.247 3.960 0.006 0.000 0.252 254 G HA3 0.283 4.247 3.960 0.006 0.000 0.252 254 G C -0.738 174.177 174.900 0.026 0.000 1.206 254 G CA 0.034 45.151 45.100 0.029 0.000 0.861 254 G HN 0.874 nan 8.290 nan 0.000 0.561 255 S N 0.000 115.716 115.700 0.027 0.000 2.498 255 S HA 0.000 4.473 4.470 0.006 0.000 0.327 255 S CA 0.000 58.213 58.200 0.022 0.000 1.107 255 S CB 0.000 63.207 63.200 0.012 0.000 0.593 255 S HN 0.000 nan 8.310 nan 0.000 0.517