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 2j9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKGLVLGIYS KEKEEDEPQF TSAGENFNKL VSGKLREILN ISGPPLKAGK DATA SEQUENCE TRTFYGLHED FPSVVVVGLG KKTAGIDEQE NWHEGKENIR AAVAAGCRQI DATA SEQUENCE QDLEIPSVEV DPCGDAQAAA EGAVLGLYEY DDLKQKRKVV VSAKLHGSED DATA SEQUENCE QEAWQRGVLF ASGQNLARRL METPANEMTP TKFAEIVEEN LKSASIKTDV DATA SEQUENCE FIRPKSWIEE QEMGSFLSVA KGSEEPPVFL EIHYKGSPNA SEPPLVFVGK DATA SEQUENCE GITFDSGGIS IKAAANMDLM RADMGGAATI CSAIVSAAKL DLPINIVGLA DATA SEQUENCE PLCENMPSGK ANKPGDVVRA RNGKTIQVDN TDAEGRLILA DALCYAHTFN DATA SEQUENCE PKVIINAATL TGAMDIALGS GATGVFTNSS WLWNKLFEAS IETGDRVWRM DATA SEQUENCE PLFEHYTRQV IDCQLADVNN IGKYRSAGAC TAAAFLKEFV THPKWAHLDI DATA SEQUENCE AGVMTNKDEV PYLRKGMAGR PTRTLIEFLF RFSQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.680 174.700 -0.033 0.000 1.109 1 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 1 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 2 K N 1.482 121.838 120.400 -0.074 0.000 2.106 2 K HA 0.696 5.016 4.320 -0.001 0.000 0.246 2 K C 0.433 177.143 176.600 0.183 0.000 0.987 2 K CA -0.675 55.640 56.287 0.048 0.000 0.904 2 K CB 1.305 33.849 32.500 0.074 0.000 1.071 2 K HN 0.265 nan 8.250 nan 0.000 0.453 3 G N 0.461 109.360 108.800 0.166 0.000 2.504 3 G HA2 0.504 4.464 3.960 -0.001 0.000 0.288 3 G HA3 0.504 4.464 3.960 -0.001 0.000 0.288 3 G C -1.430 173.533 174.900 0.106 0.000 1.182 3 G CA -0.385 44.801 45.100 0.144 0.000 0.894 3 G HN 0.335 nan 8.290 nan 0.000 0.521 4 L N 0.734 121.886 121.223 -0.117 0.000 2.436 4 L HA 0.649 4.989 4.340 -0.001 0.000 0.268 4 L C -0.863 175.767 176.870 -0.399 0.000 0.974 4 L CA -0.700 53.871 54.840 -0.448 0.000 0.826 4 L CB 2.406 43.816 42.059 -1.081 0.000 1.291 4 L HN 0.313 nan 8.230 nan 0.000 0.406 5 V N 6.216 125.912 119.914 -0.363 0.000 2.384 5 V HA 0.548 4.668 4.120 -0.001 0.000 0.287 5 V C -0.224 175.676 176.094 -0.325 0.000 1.020 5 V CA -0.411 61.727 62.300 -0.270 0.000 0.850 5 V CB 1.435 33.169 31.823 -0.150 0.000 0.987 5 V HN 0.623 nan 8.190 nan 0.000 0.436 6 L N 3.870 124.919 121.223 -0.290 0.000 2.362 6 L HA 0.794 5.134 4.340 -0.001 0.000 0.271 6 L C 0.637 177.431 176.870 -0.127 0.000 1.002 6 L CA -0.570 54.117 54.840 -0.255 0.000 0.818 6 L CB 2.163 44.023 42.059 -0.332 0.000 1.298 6 L HN 0.717 nan 8.230 nan 0.000 0.420 7 G N 1.902 110.635 108.800 -0.111 0.000 2.400 7 G HA2 0.662 4.622 3.960 -0.001 0.000 0.301 7 G HA3 0.662 4.622 3.960 -0.001 0.000 0.301 7 G C -1.212 173.635 174.900 -0.089 0.000 1.154 7 G CA -0.325 44.689 45.100 -0.143 0.000 0.852 7 G HN 0.524 nan 8.290 nan 0.000 0.511 8 I N 0.391 120.854 120.570 -0.179 0.000 2.582 8 I HA 0.489 4.659 4.170 -0.001 0.000 0.292 8 I C -1.016 174.899 176.117 -0.336 0.000 1.066 8 I CA -1.125 60.041 61.300 -0.224 0.000 1.053 8 I CB 1.776 39.673 38.000 -0.172 0.000 1.241 8 I HN 0.453 nan 8.210 nan 0.000 0.421 9 Y N 3.761 124.035 120.300 -0.044 0.000 2.298 9 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 9 Y C 1.006 176.873 175.900 -0.055 0.000 1.293 9 Y CA -0.178 57.899 58.100 -0.037 0.000 1.388 9 Y CB 0.809 39.253 38.460 -0.028 0.000 1.309 9 Y HN 0.414 nan 8.280 nan 0.000 0.544 10 S N 1.082 116.872 115.700 0.150 0.000 2.576 10 S HA 0.078 4.548 4.470 -0.001 0.000 0.276 10 S C -0.075 174.554 174.600 0.049 0.000 1.339 10 S CA -0.845 57.393 58.200 0.064 0.000 1.039 10 S CB 0.312 63.545 63.200 0.055 0.000 0.902 10 S HN 0.420 nan 8.310 nan 0.000 0.516 11 K N 2.412 122.819 120.400 0.013 0.000 2.412 11 K HA 0.036 4.356 4.320 -0.001 0.000 0.281 11 K C -0.065 176.535 176.600 -0.000 0.000 1.027 11 K CA -0.117 56.169 56.287 -0.002 0.000 0.989 11 K CB 0.354 32.845 32.500 -0.015 0.000 0.935 11 K HN 0.502 nan 8.250 nan 0.000 0.475 12 E N 3.165 123.360 120.200 -0.007 0.000 2.349 12 E HA -0.003 4.347 4.350 -0.001 0.000 0.262 12 E C 0.535 177.129 176.600 -0.011 0.000 1.088 12 E CA -0.165 56.228 56.400 -0.012 0.000 0.899 12 E CB 1.281 30.968 29.700 -0.023 0.000 1.044 12 E HN 0.570 nan 8.360 nan 0.000 0.420 13 K N 1.082 121.477 120.400 -0.009 0.000 2.152 13 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 13 K C 0.943 177.538 176.600 -0.008 0.000 1.048 13 K CA 1.203 57.486 56.287 -0.007 0.000 0.933 13 K CB 0.302 32.799 32.500 -0.006 0.000 0.721 13 K HN 0.272 nan 8.250 nan 0.000 0.447 14 E N 0.750 120.944 120.200 -0.010 0.000 2.478 14 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 14 E C -0.254 176.339 176.600 -0.010 0.000 1.045 14 E CA 0.422 56.816 56.400 -0.010 0.000 0.868 14 E CB 0.282 29.975 29.700 -0.011 0.000 0.885 14 E HN 0.408 nan 8.360 nan 0.000 0.505 15 E N 1.146 121.339 120.200 -0.012 0.000 2.283 15 E HA 0.022 4.372 4.350 -0.001 0.000 0.271 15 E C 0.379 176.971 176.600 -0.013 0.000 1.031 15 E CA -0.218 56.175 56.400 -0.013 0.000 0.868 15 E CB 0.829 30.519 29.700 -0.016 0.000 1.094 15 E HN -0.016 nan 8.360 nan 0.000 0.401 16 D N 1.275 121.667 120.400 -0.013 0.000 2.323 16 D HA -0.083 4.557 4.640 -0.001 0.000 0.209 16 D C 0.053 176.341 176.300 -0.020 0.000 0.973 16 D CA 0.532 54.524 54.000 -0.013 0.000 0.874 16 D CB 0.094 40.888 40.800 -0.009 0.000 0.930 16 D HN 0.542 nan 8.370 nan 0.000 0.521 17 E N -1.219 118.964 120.200 -0.030 0.000 2.401 17 E HA 0.348 4.698 4.350 -0.001 0.000 0.280 17 E C -3.193 173.366 176.600 -0.069 0.000 1.039 17 E CA -2.033 54.337 56.400 -0.050 0.000 0.814 17 E CB 1.372 31.037 29.700 -0.059 0.000 1.275 17 E HN -0.231 nan 8.360 nan 0.000 0.448 18 P HA 0.005 nan 4.420 nan 0.000 0.268 18 P C -0.785 176.410 177.300 -0.175 0.000 1.205 18 P CA -0.089 62.947 63.100 -0.107 0.000 0.771 18 P CB 0.565 32.191 31.700 -0.124 0.000 0.858 19 Q N 2.086 121.850 119.800 -0.060 0.000 2.256 19 Q HA 0.317 4.657 4.340 -0.001 0.000 0.254 19 Q C 0.075 176.082 176.000 0.011 0.000 0.916 19 Q CA -0.472 55.325 55.803 -0.010 0.000 0.932 19 Q CB 0.249 29.049 28.738 0.104 0.000 1.207 19 Q HN 0.355 nan 8.270 nan 0.000 0.426 20 F N 1.035 121.040 119.950 0.092 0.000 2.539 20 F HA -0.013 4.514 4.527 -0.001 0.000 0.340 20 F C 1.730 177.597 175.800 0.111 0.000 1.185 20 F CA -0.063 57.963 58.000 0.042 0.000 1.333 20 F CB 0.002 39.016 39.000 0.022 0.000 1.152 20 F HN 0.420 nan 8.300 nan 0.000 0.602 21 T N -1.851 112.847 114.554 0.240 0.000 2.680 21 T HA 0.005 4.354 4.350 -0.001 0.000 0.314 21 T C 1.427 176.242 174.700 0.192 0.000 1.045 21 T CA -0.118 62.116 62.100 0.224 0.000 1.025 21 T CB 0.614 69.529 68.868 0.077 0.000 1.000 21 T HN 0.614 nan 8.240 nan 0.000 0.535 22 S N 0.577 116.365 115.700 0.148 0.000 2.365 22 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 22 S C 2.358 176.999 174.600 0.068 0.000 1.039 22 S CA 1.554 59.813 58.200 0.098 0.000 1.033 22 S CB -1.269 61.974 63.200 0.072 0.000 0.887 22 S HN 0.929 nan 8.310 nan 0.000 0.447 23 A N 0.608 123.463 122.820 0.058 0.000 1.933 23 A HA 0.150 4.469 4.320 -0.001 0.000 0.218 23 A C 2.341 179.917 177.584 -0.015 0.000 1.175 23 A CA 1.767 53.837 52.037 0.055 0.000 0.628 23 A CB -1.553 17.504 19.000 0.095 0.000 0.814 23 A HN 0.643 nan 8.150 nan 0.000 0.444 24 G N -0.478 108.280 108.800 -0.069 0.000 2.404 24 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 24 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 24 G C 1.479 176.152 174.900 -0.378 0.000 1.174 24 G CA 1.286 46.210 45.100 -0.294 0.000 0.780 24 G HN 0.536 nan 8.290 nan 0.000 0.537 25 E N 1.245 121.401 120.200 -0.074 0.000 2.072 25 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 25 E C 2.366 178.946 176.600 -0.033 0.000 0.985 25 E CA 1.156 57.560 56.400 0.007 0.000 0.801 25 E CB -0.288 29.497 29.700 0.143 0.000 0.750 25 E HN 0.296 nan 8.360 nan 0.000 0.452 26 N N -0.224 118.473 118.700 -0.005 0.000 2.120 26 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 26 N C 1.632 177.130 175.510 -0.021 0.000 1.024 26 N CA 1.138 54.186 53.050 -0.004 0.000 0.852 26 N CB -0.592 37.908 38.487 0.021 0.000 1.003 26 N HN 0.234 nan 8.380 nan 0.000 0.424 27 F N 2.032 121.884 119.950 -0.164 0.000 2.134 27 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 27 F C 2.187 177.864 175.800 -0.205 0.000 1.097 27 F CA 1.236 59.116 58.000 -0.199 0.000 1.264 27 F CB -0.441 38.378 39.000 -0.301 0.000 1.001 27 F HN -0.011 nan 8.300 nan 0.000 0.479 28 N N 0.576 119.155 118.700 -0.202 0.000 2.104 28 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 28 N C 1.748 177.137 175.510 -0.202 0.000 1.024 28 N CA 1.769 54.675 53.050 -0.240 0.000 0.853 28 N CB -0.218 38.138 38.487 -0.219 0.000 1.008 28 N HN 0.276 nan 8.380 nan 0.000 0.424 29 K N -0.266 120.047 120.400 -0.145 0.000 2.063 29 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 29 K C 1.878 178.391 176.600 -0.146 0.000 1.048 29 K CA 1.082 57.306 56.287 -0.106 0.000 0.928 29 K CB -0.419 32.044 32.500 -0.062 0.000 0.713 29 K HN 0.213 nan 8.250 nan 0.000 0.442 30 L N 1.176 122.269 121.223 -0.217 0.000 2.131 30 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 30 L C 1.639 178.368 176.870 -0.235 0.000 1.092 30 L CA 1.383 56.089 54.840 -0.224 0.000 0.759 30 L CB -0.094 41.787 42.059 -0.296 0.000 0.903 30 L HN 0.045 nan 8.230 nan 0.000 0.435 31 V N -3.911 115.790 119.914 -0.355 0.000 3.170 31 V HA 0.347 4.467 4.120 -0.001 0.000 0.354 31 V C 0.942 176.945 176.094 -0.152 0.000 1.350 31 V CA 0.145 62.290 62.300 -0.259 0.000 1.244 31 V CB -0.946 30.654 31.823 -0.372 0.000 1.222 31 V HN 0.422 nan 8.190 nan 0.000 0.478 32 S N 1.034 116.661 115.700 -0.122 0.000 3.581 32 S HA -0.167 4.302 4.470 -0.001 0.000 0.354 32 S C 1.570 176.132 174.600 -0.063 0.000 1.059 32 S CA 1.501 59.657 58.200 -0.074 0.000 1.060 32 S CB -1.747 61.421 63.200 -0.053 0.000 0.908 32 S HN 2.423 nan 8.310 nan 0.000 0.475 33 G N 0.128 108.883 108.800 -0.074 0.000 2.179 33 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 33 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 33 G C 0.787 175.659 174.900 -0.047 0.000 0.977 33 G CA 0.650 45.724 45.100 -0.043 0.000 0.641 33 G HN 0.506 nan 8.290 nan 0.000 0.533 34 K N -0.400 119.958 120.400 -0.070 0.000 2.211 34 K HA 0.122 4.442 4.320 -0.001 0.000 0.203 34 K C 2.446 178.993 176.600 -0.089 0.000 1.050 34 K CA 1.342 57.590 56.287 -0.063 0.000 0.945 34 K CB -0.254 32.217 32.500 -0.049 0.000 0.732 34 K HN 0.529 nan 8.250 nan 0.000 0.451 35 L N 1.395 122.566 121.223 -0.086 0.000 2.005 35 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 35 L C 2.495 179.322 176.870 -0.072 0.000 1.072 35 L CA 1.731 56.505 54.840 -0.110 0.000 0.744 35 L CB -0.479 41.538 42.059 -0.069 0.000 0.895 35 L HN -0.041 nan 8.230 nan 0.000 0.433 36 R N 0.117 120.661 120.500 0.074 0.000 2.096 36 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 36 R C 2.291 178.593 176.300 0.003 0.000 1.127 36 R CA 1.994 58.187 56.100 0.156 0.000 0.968 36 R CB -0.588 29.834 30.300 0.204 0.000 0.861 36 R HN 0.676 nan 8.270 nan 0.000 0.440 37 E N -0.594 119.584 120.200 -0.036 0.000 2.072 37 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 37 E C 1.738 178.282 176.600 -0.093 0.000 0.985 37 E CA 1.380 57.751 56.400 -0.048 0.000 0.801 37 E CB -0.159 29.518 29.700 -0.039 0.000 0.750 37 E HN 0.378 nan 8.360 nan 0.000 0.452 38 I N 0.609 121.065 120.570 -0.189 0.000 2.353 38 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 38 I C 2.161 178.064 176.117 -0.358 0.000 1.119 38 I CA 0.532 61.668 61.300 -0.273 0.000 1.417 38 I CB -0.163 37.610 38.000 -0.378 0.000 1.078 38 I HN 0.239 nan 8.210 nan 0.000 0.421 39 L N 0.907 121.846 121.223 -0.473 0.000 2.042 39 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 39 L C 2.153 179.014 176.870 -0.015 0.000 1.076 39 L CA 1.889 56.614 54.840 -0.193 0.000 0.749 39 L CB -1.172 40.859 42.059 -0.047 0.000 0.893 39 L HN 0.266 nan 8.230 nan 0.000 0.432 40 N N 0.077 118.756 118.700 -0.035 0.000 2.104 40 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 40 N C 1.956 177.474 175.510 0.013 0.000 1.024 40 N CA 2.082 55.128 53.050 -0.006 0.000 0.853 40 N CB -0.387 38.093 38.487 -0.012 0.000 1.008 40 N HN 0.449 nan 8.380 nan 0.000 0.424 41 I N 0.921 121.496 120.570 0.009 0.000 2.361 41 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 41 I C 2.073 178.230 176.117 0.066 0.000 1.133 41 I CA 0.956 62.274 61.300 0.031 0.000 1.413 41 I CB -0.244 37.771 38.000 0.025 0.000 1.073 41 I HN 0.167 nan 8.210 nan 0.000 0.424 42 S N -0.186 115.577 115.700 0.106 0.000 2.481 42 S HA 0.190 4.659 4.470 -0.001 0.000 0.231 42 S C 1.232 175.897 174.600 0.109 0.000 0.996 42 S CA 0.444 58.743 58.200 0.165 0.000 0.942 42 S CB -0.018 63.391 63.200 0.349 0.000 0.768 42 S HN 0.634 nan 8.310 nan 0.000 0.520 43 G N 1.712 110.559 108.800 0.079 0.000 2.541 43 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.208 43 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.208 43 G C -2.837 172.089 174.900 0.044 0.000 1.191 43 G CA -0.425 44.707 45.100 0.053 0.000 1.217 43 G HN 0.526 nan 8.290 nan 0.000 0.566 44 P HA 0.454 nan 4.420 nan 0.000 0.274 44 P C -2.416 174.899 177.300 0.025 0.000 1.231 44 P CA -0.933 62.182 63.100 0.024 0.000 0.790 44 P CB 0.103 31.815 31.700 0.019 0.000 0.951 45 P HA 0.180 nan 4.420 nan 0.000 0.272 45 P C -0.404 176.901 177.300 0.007 0.000 1.230 45 P CA -0.098 63.004 63.100 0.004 0.000 0.788 45 P CB 0.588 32.283 31.700 -0.009 0.000 0.949 46 L N 2.194 123.420 121.223 0.004 0.000 2.315 46 L HA 0.204 4.543 4.340 -0.001 0.000 0.283 46 L C 1.189 178.056 176.870 -0.005 0.000 1.089 46 L CA -0.169 54.672 54.840 0.001 0.000 0.833 46 L CB 0.098 42.159 42.059 0.003 0.000 1.170 46 L HN 0.276 nan 8.230 nan 0.000 0.442 47 K N 2.263 122.664 120.400 0.000 0.000 2.098 47 K HA 0.536 4.856 4.320 -0.001 0.000 0.244 47 K C 0.107 176.710 176.600 0.004 0.000 1.014 47 K CA -0.816 55.474 56.287 0.006 0.000 0.917 47 K CB 0.847 33.353 32.500 0.010 0.000 1.072 47 K HN 0.623 nan 8.250 nan 0.000 0.477 48 A N 0.533 123.361 122.820 0.014 0.000 2.566 48 A HA 0.294 4.613 4.320 -0.001 0.000 0.245 48 A C 1.149 178.737 177.584 0.007 0.000 1.056 48 A CA 1.047 53.092 52.037 0.013 0.000 0.757 48 A CB -1.156 17.861 19.000 0.027 0.000 0.979 48 A HN 0.904 nan 8.150 nan 0.000 0.508 49 G N 1.799 110.597 108.800 -0.004 0.000 2.176 49 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.253 49 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.253 49 G C 0.329 175.224 174.900 -0.009 0.000 0.979 49 G CA 0.626 45.724 45.100 -0.002 0.000 0.641 49 G HN 0.759 nan 8.290 nan 0.000 0.530 50 K N 1.007 121.398 120.400 -0.014 0.000 2.087 50 K HA 0.714 5.034 4.320 -0.001 0.000 0.255 50 K C 0.570 177.148 176.600 -0.037 0.000 0.988 50 K CA 0.464 56.738 56.287 -0.021 0.000 0.915 50 K CB 1.459 33.951 32.500 -0.014 0.000 1.043 50 K HN 0.643 nan 8.250 nan 0.000 0.457 51 T N -1.507 113.015 114.554 -0.053 0.000 2.896 51 T HA 0.702 5.052 4.350 -0.001 0.000 0.297 51 T C -0.783 173.839 174.700 -0.131 0.000 1.108 51 T CA -1.005 61.044 62.100 -0.085 0.000 1.004 51 T CB 2.474 71.288 68.868 -0.091 0.000 1.159 51 T HN 0.564 nan 8.240 nan 0.000 0.499 52 R N 0.209 120.579 120.500 -0.217 0.000 2.604 52 R HA 0.612 4.952 4.340 -0.001 0.000 0.270 52 R C -1.521 174.360 176.300 -0.699 0.000 1.052 52 R CA -0.511 55.345 56.100 -0.406 0.000 0.902 52 R CB 2.389 32.466 30.300 -0.371 0.000 1.233 52 R HN 0.855 nan 8.270 nan 0.000 0.455 53 T N 3.745 117.805 114.554 -0.825 0.000 2.792 53 T HA 0.555 4.905 4.350 -0.001 0.000 0.280 53 T C -1.261 172.766 174.700 -1.121 0.000 0.990 53 T CA -0.272 61.322 62.100 -0.843 0.000 0.960 53 T CB 0.499 69.009 68.868 -0.598 0.000 0.939 53 T HN 0.216 nan 8.240 nan 0.000 0.439 54 F N 2.292 121.975 119.950 -0.445 0.000 2.507 54 F HA 0.582 5.108 4.527 -0.000 0.000 0.325 54 F C -0.482 175.098 175.800 -0.367 0.000 1.116 54 F CA -1.380 56.432 58.000 -0.313 0.000 0.930 54 F CB 1.134 40.074 39.000 -0.101 0.000 1.146 54 F HN 0.474 nan 8.300 nan 0.000 0.447 55 Y N -0.163 120.270 120.300 0.222 0.000 2.420 55 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 55 Y C 0.986 176.978 175.900 0.153 0.000 1.094 55 Y CA -1.028 57.161 58.100 0.149 0.000 1.126 55 Y CB 1.856 40.372 38.460 0.094 0.000 1.217 55 Y HN 0.827 nan 8.280 nan 0.000 0.462 56 G N 1.395 110.381 108.800 0.309 0.000 2.160 56 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.251 56 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.251 56 G C 0.620 175.636 174.900 0.194 0.000 1.008 56 G CA 0.558 45.786 45.100 0.213 0.000 0.724 56 G HN 0.689 nan 8.290 nan 0.000 0.514 57 L N -1.403 119.972 121.223 0.253 0.000 2.217 57 L HA 0.218 4.558 4.340 -0.001 0.000 0.211 57 L C 1.165 178.199 176.870 0.274 0.000 1.107 57 L CA 1.361 56.352 54.840 0.251 0.000 0.783 57 L CB 0.072 42.337 42.059 0.343 0.000 0.919 57 L HN 0.537 nan 8.230 nan 0.000 0.442 58 H N -1.515 117.700 119.070 0.242 0.000 3.029 58 H HA 0.072 4.628 4.556 -0.001 0.000 0.358 58 H C 0.533 175.960 175.328 0.166 0.000 1.129 58 H CA -0.531 55.643 56.048 0.211 0.000 1.230 58 H CB 1.234 31.222 29.762 0.377 0.000 1.827 58 H HN 0.103 nan 8.280 nan 0.000 0.530 59 E N 1.951 121.973 120.200 -0.296 0.000 2.160 59 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 59 E C 0.238 176.841 176.600 0.005 0.000 0.991 59 E CA 1.704 58.031 56.400 -0.123 0.000 0.810 59 E CB 0.130 29.717 29.700 -0.188 0.000 0.742 59 E HN 0.558 nan 8.360 nan 0.000 0.466 60 D N -0.342 120.167 120.400 0.182 0.000 2.347 60 D HA 0.038 4.678 4.640 -0.001 0.000 0.213 60 D C -0.424 175.592 176.300 -0.473 0.000 0.985 60 D CA 0.584 54.496 54.000 -0.147 0.000 0.879 60 D CB 0.168 40.781 40.800 -0.312 0.000 0.919 60 D HN 0.192 nan 8.370 nan 0.000 0.526 61 F N -0.003 120.111 119.950 0.273 0.000 2.769 61 F HA 0.277 4.804 4.527 -0.000 0.000 0.358 61 F C -1.817 174.078 175.800 0.158 0.000 1.285 61 F CA -1.967 56.123 58.000 0.150 0.000 1.199 61 F CB 1.867 40.909 39.000 0.069 0.000 1.558 61 F HN -0.238 nan 8.300 nan 0.000 0.583 62 P HA -0.048 nan 4.420 nan 0.000 0.220 62 P C 0.050 177.516 177.300 0.276 0.000 1.148 62 P CA 1.048 64.286 63.100 0.231 0.000 0.803 62 P CB 0.420 32.219 31.700 0.165 0.000 0.782 63 S N -0.581 115.249 115.700 0.217 0.000 2.552 63 S HA 0.451 4.921 4.470 -0.001 0.000 0.314 63 S C -0.678 173.920 174.600 -0.005 0.000 1.099 63 S CA -0.533 57.728 58.200 0.102 0.000 1.070 63 S CB 1.821 65.102 63.200 0.135 0.000 0.998 63 S HN -0.304 nan 8.310 nan 0.000 0.474 64 V N 4.101 123.950 119.914 -0.107 0.000 2.444 64 V HA 0.475 4.595 4.120 -0.001 0.000 0.294 64 V C -0.577 175.393 176.094 -0.206 0.000 1.022 64 V CA -0.639 61.544 62.300 -0.195 0.000 0.850 64 V CB 1.882 33.585 31.823 -0.200 0.000 0.992 64 V HN 0.663 nan 8.190 nan 0.000 0.426 65 V N 6.006 125.786 119.914 -0.223 0.000 2.347 65 V HA 0.417 4.537 4.120 -0.001 0.000 0.280 65 V C 0.008 176.009 176.094 -0.156 0.000 1.021 65 V CA -0.589 61.582 62.300 -0.215 0.000 0.847 65 V CB 1.770 33.486 31.823 -0.179 0.000 0.990 65 V HN 0.606 nan 8.190 nan 0.000 0.444 66 V N 6.118 125.980 119.914 -0.086 0.000 2.509 66 V HA 0.518 4.638 4.120 -0.001 0.000 0.284 66 V C 0.071 176.143 176.094 -0.035 0.000 1.047 66 V CA -0.381 61.925 62.300 0.010 0.000 0.952 66 V CB 1.715 33.676 31.823 0.230 0.000 0.988 66 V HN 0.753 nan 8.190 nan 0.000 0.469 67 V N 1.667 121.555 119.914 -0.044 0.000 2.604 67 V HA 0.927 5.047 4.120 -0.001 0.000 0.305 67 V C 0.348 176.402 176.094 -0.066 0.000 1.043 67 V CA -0.562 61.702 62.300 -0.060 0.000 0.888 67 V CB 1.488 33.267 31.823 -0.072 0.000 0.995 67 V HN 0.910 nan 8.190 nan 0.000 0.429 68 G N 3.040 111.808 108.800 -0.053 0.000 2.364 68 G HA2 0.492 4.452 3.960 -0.001 0.000 0.267 68 G HA3 0.492 4.452 3.960 -0.001 0.000 0.267 68 G C 0.200 175.061 174.900 -0.065 0.000 1.233 68 G CA -0.554 44.513 45.100 -0.056 0.000 0.885 68 G HN 0.918 nan 8.290 nan 0.000 0.490 69 L N 2.500 123.661 121.223 -0.104 0.000 2.607 69 L HA 0.271 4.611 4.340 -0.001 0.000 0.228 69 L C 1.775 178.682 176.870 0.062 0.000 1.123 69 L CA 0.503 55.301 54.840 -0.071 0.000 0.890 69 L CB -0.621 41.291 42.059 -0.246 0.000 1.103 69 L HN 0.925 nan 8.230 nan 0.000 0.468 70 G N 1.148 109.992 108.800 0.075 0.000 2.553 70 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 70 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 70 G C -0.287 174.721 174.900 0.178 0.000 1.277 70 G CA -0.508 44.653 45.100 0.101 0.000 0.910 70 G HN 0.212 nan 8.290 nan 0.000 0.576 71 K N 0.748 121.217 120.400 0.114 0.000 2.339 71 K HA 0.271 4.591 4.320 -0.001 0.000 0.286 71 K C 1.422 178.040 176.600 0.029 0.000 1.050 71 K CA 0.120 56.447 56.287 0.067 0.000 0.956 71 K CB 1.558 34.072 32.500 0.022 0.000 0.990 71 K HN 0.596 nan 8.250 nan 0.000 0.475 72 K N 1.594 121.898 120.400 -0.161 0.000 2.113 72 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 72 K C 1.123 177.584 176.600 -0.232 0.000 1.047 72 K CA 1.555 57.522 56.287 -0.533 0.000 0.928 72 K CB 0.153 32.041 32.500 -1.021 0.000 0.716 72 K HN 0.440 nan 8.250 nan 0.000 0.446 73 T N 0.594 115.058 114.554 -0.150 0.000 3.169 73 T HA 0.238 4.588 4.350 -0.001 0.000 0.250 73 T C -0.255 174.412 174.700 -0.055 0.000 1.111 73 T CA 0.188 62.234 62.100 -0.089 0.000 1.010 73 T CB -0.008 68.809 68.868 -0.085 0.000 0.984 73 T HN 0.336 nan 8.240 nan 0.000 0.537 74 A N 0.845 123.643 122.820 -0.037 0.000 2.545 74 A HA 0.557 4.876 4.320 -0.001 0.000 0.253 74 A C 1.067 178.561 177.584 -0.150 0.000 1.074 74 A CA 0.167 52.173 52.037 -0.051 0.000 0.760 74 A CB -0.057 18.940 19.000 -0.006 0.000 1.005 74 A HN 0.481 nan 8.150 nan 0.000 0.506 75 G N 1.218 109.872 108.800 -0.244 0.000 3.247 75 G HA2 0.514 4.473 3.960 -0.001 0.000 0.163 75 G HA3 0.514 4.473 3.960 -0.001 0.000 0.163 75 G C -0.106 174.473 174.900 -0.534 0.000 1.206 75 G CA -0.899 43.878 45.100 -0.537 0.000 0.918 75 G HN 0.681 nan 8.290 nan 0.000 0.625 76 I N 1.680 122.055 120.570 -0.325 0.000 2.533 76 I HA 0.100 4.270 4.170 -0.001 0.000 0.284 76 I C -0.618 175.493 176.117 -0.011 0.000 1.109 76 I CA -0.055 61.180 61.300 -0.108 0.000 1.412 76 I CB 1.048 39.033 38.000 -0.024 0.000 1.396 76 I HN 0.226 nan 8.210 nan 0.000 0.543 77 D N 6.572 127.026 120.400 0.090 0.000 2.373 77 D HA 0.040 4.680 4.640 -0.001 0.000 0.227 77 D C 0.848 177.191 176.300 0.072 0.000 1.091 77 D CA -0.224 53.835 54.000 0.098 0.000 0.840 77 D CB 1.138 42.052 40.800 0.191 0.000 1.060 77 D HN 0.589 nan 8.370 nan 0.000 0.502 78 E N 2.324 122.558 120.200 0.056 0.000 2.209 78 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 78 E C 0.864 177.500 176.600 0.061 0.000 0.993 78 E CA 1.050 57.490 56.400 0.066 0.000 0.819 78 E CB 0.386 30.119 29.700 0.055 0.000 0.745 78 E HN 0.452 nan 8.360 nan 0.000 0.477 79 Q N -0.370 119.448 119.800 0.031 0.000 2.425 79 Q HA -0.003 4.337 4.340 -0.001 0.000 0.204 79 Q C 0.860 176.825 176.000 -0.059 0.000 0.933 79 Q CA 0.587 56.394 55.803 0.007 0.000 0.939 79 Q CB 0.776 29.515 28.738 0.002 0.000 1.044 79 Q HN 0.323 nan 8.270 nan 0.000 0.513 80 E N -0.098 120.024 120.200 -0.129 0.000 2.606 80 E HA 0.112 4.462 4.350 -0.001 0.000 0.224 80 E C -0.414 175.948 176.600 -0.396 0.000 0.930 80 E CA -0.230 55.912 56.400 -0.430 0.000 1.125 80 E CB 0.361 29.579 29.700 -0.803 0.000 1.123 80 E HN 0.373 nan 8.360 nan 0.000 0.522 81 N N 1.148 119.803 118.700 -0.075 0.000 2.727 81 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 81 N C -0.984 174.559 175.510 0.055 0.000 1.048 81 N CA 0.796 53.877 53.050 0.053 0.000 0.714 81 N CB -0.861 37.775 38.487 0.249 0.000 0.959 81 N HN 0.267 nan 8.380 nan 0.000 0.544 82 W N -1.185 120.121 121.300 0.010 0.000 3.025 82 W HA 0.462 5.122 4.660 -0.001 0.000 0.343 82 W C -0.846 175.683 176.519 0.017 0.000 1.246 82 W CA -1.194 56.152 57.345 0.001 0.000 1.178 82 W CB 0.199 29.681 29.460 0.037 0.000 1.463 82 W HN -0.059 nan 8.180 nan 0.000 0.578 83 H N 2.657 121.842 119.070 0.191 0.000 3.015 83 H HA 0.094 4.650 4.556 -0.001 0.000 0.268 83 H C 0.987 176.241 175.328 -0.122 0.000 1.113 83 H CA 1.244 57.314 56.048 0.038 0.000 1.479 83 H CB 0.866 30.607 29.762 -0.035 0.000 1.493 83 H HN 0.849 nan 8.280 nan 0.000 0.486 84 E N 2.960 123.123 120.200 -0.063 0.000 2.106 84 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 84 E C 1.889 178.453 176.600 -0.060 0.000 0.984 84 E CA 0.972 57.306 56.400 -0.108 0.000 0.806 84 E CB -0.099 29.638 29.700 0.062 0.000 0.750 84 E HN 0.916 nan 8.360 nan 0.000 0.458 85 G N 1.221 110.062 108.800 0.068 0.000 2.440 85 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 85 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 85 G C 1.545 176.499 174.900 0.090 0.000 1.154 85 G CA 0.951 46.142 45.100 0.151 0.000 0.767 85 G HN 0.194 nan 8.290 nan 0.000 0.552 86 K N 0.026 120.504 120.400 0.130 0.000 2.057 86 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 86 K C 2.456 178.919 176.600 -0.228 0.000 1.050 86 K CA 1.013 57.209 56.287 -0.151 0.000 0.935 86 K CB -0.052 32.279 32.500 -0.283 0.000 0.715 86 K HN 0.151 nan 8.250 nan 0.000 0.439 87 E N 0.889 120.908 120.200 -0.301 0.000 2.110 87 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 87 E C 1.695 178.154 176.600 -0.234 0.000 0.988 87 E CA 0.909 57.066 56.400 -0.405 0.000 0.804 87 E CB -0.159 28.992 29.700 -0.914 0.000 0.745 87 E HN 0.267 nan 8.360 nan 0.000 0.458 88 N N 0.814 119.418 118.700 -0.160 0.000 2.084 88 N HA -0.098 4.642 4.740 -0.001 0.000 0.190 88 N C 2.098 177.564 175.510 -0.073 0.000 1.030 88 N CA 0.759 53.766 53.050 -0.073 0.000 0.849 88 N CB -0.328 38.150 38.487 -0.015 0.000 1.012 88 N HN 0.206 nan 8.380 nan 0.000 0.423 89 I N 1.095 121.611 120.570 -0.091 0.000 2.179 89 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 89 I C 2.330 178.357 176.117 -0.151 0.000 1.088 89 I CA 1.051 62.290 61.300 -0.101 0.000 1.357 89 I CB -0.160 37.783 38.000 -0.095 0.000 1.051 89 I HN 0.080 nan 8.210 nan 0.000 0.409 90 R N 0.789 121.135 120.500 -0.256 0.000 2.083 90 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 90 R C 2.464 178.655 176.300 -0.182 0.000 1.137 90 R CA 1.635 57.489 56.100 -0.410 0.000 0.951 90 R CB -0.591 29.123 30.300 -0.978 0.000 0.851 90 R HN 0.392 nan 8.270 nan 0.000 0.434 91 A N 1.257 124.064 122.820 -0.023 0.000 1.877 91 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 91 A C 2.393 179.996 177.584 0.030 0.000 1.186 91 A CA 1.683 53.784 52.037 0.107 0.000 0.620 91 A CB -0.691 18.364 19.000 0.093 0.000 0.822 91 A HN 0.405 nan 8.150 nan 0.000 0.443 92 A N -0.709 122.102 122.820 -0.016 0.000 1.898 92 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 92 A C 2.227 179.791 177.584 -0.034 0.000 1.181 92 A CA 1.737 53.757 52.037 -0.029 0.000 0.620 92 A CB -0.883 18.087 19.000 -0.050 0.000 0.819 92 A HN 0.378 nan 8.150 nan 0.000 0.442 93 V N -0.113 119.775 119.914 -0.043 0.000 2.358 93 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 93 V C 3.051 179.139 176.094 -0.009 0.000 1.047 93 V CA 1.760 64.041 62.300 -0.031 0.000 1.035 93 V CB -1.191 30.613 31.823 -0.031 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N 0.191 123.013 122.820 0.003 0.000 1.908 94 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 94 A C 2.434 180.035 177.584 0.029 0.000 1.181 94 A CA 2.338 54.400 52.037 0.041 0.000 0.627 94 A CB -0.830 18.235 19.000 0.109 0.000 0.818 94 A HN 0.580 nan 8.150 nan 0.000 0.445 95 A N -0.657 122.173 122.820 0.017 0.000 1.902 95 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 95 A C 2.427 180.000 177.584 -0.018 0.000 1.181 95 A CA 1.936 53.974 52.037 0.001 0.000 0.623 95 A CB -1.378 17.618 19.000 -0.006 0.000 0.818 95 A HN 0.749 nan 8.150 nan 0.000 0.443 96 G N -0.997 107.785 108.800 -0.030 0.000 2.418 96 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 96 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 96 G C 1.576 176.456 174.900 -0.034 0.000 1.158 96 G CA 1.308 46.377 45.100 -0.051 0.000 0.771 96 G HN 0.518 nan 8.290 nan 0.000 0.545 97 C N 0.120 119.415 119.300 -0.010 0.000 2.440 97 C HA 0.077 4.537 4.460 -0.001 0.000 0.278 97 C C 2.961 177.957 174.990 0.009 0.000 1.295 97 C CA 0.509 59.532 59.018 0.008 0.000 1.738 97 C CB -0.793 26.967 27.740 0.033 0.000 1.987 97 C HN 0.453 nan 8.230 nan 0.000 0.492 98 R N 0.340 120.845 120.500 0.009 0.000 2.096 98 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 98 R C 2.370 178.669 176.300 -0.001 0.000 1.127 98 R CA 1.100 57.204 56.100 0.008 0.000 0.968 98 R CB -0.248 30.058 30.300 0.010 0.000 0.861 98 R HN 0.611 nan 8.270 nan 0.000 0.440 99 Q N 0.335 120.127 119.800 -0.013 0.000 2.046 99 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 99 Q C 2.218 178.214 176.000 -0.007 0.000 0.975 99 Q CA 1.021 56.812 55.803 -0.020 0.000 0.836 99 Q CB -0.109 28.598 28.738 -0.052 0.000 0.896 99 Q HN 0.296 nan 8.270 nan 0.000 0.428 100 I N 1.176 121.740 120.570 -0.010 0.000 2.163 100 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 100 I C 2.489 178.618 176.117 0.019 0.000 1.085 100 I CA 1.419 62.724 61.300 0.007 0.000 1.347 100 I CB -1.145 36.856 38.000 0.003 0.000 1.044 100 I HN 0.361 nan 8.210 nan 0.000 0.408 101 Q N 0.580 120.388 119.800 0.014 0.000 2.084 101 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 101 Q C 1.665 177.672 176.000 0.011 0.000 0.978 101 Q CA 1.851 57.662 55.803 0.013 0.000 0.844 101 Q CB 0.078 28.821 28.738 0.009 0.000 0.898 101 Q HN 0.415 nan 8.270 nan 0.000 0.426 102 D N 0.320 120.727 120.400 0.011 0.000 2.218 102 D HA -0.122 4.518 4.640 -0.001 0.000 0.204 102 D C 1.421 177.734 176.300 0.021 0.000 0.976 102 D CA 0.833 54.840 54.000 0.012 0.000 0.853 102 D CB -0.005 40.801 40.800 0.011 0.000 0.939 102 D HN 0.308 nan 8.370 nan 0.000 0.481 103 L N 0.241 121.484 121.223 0.034 0.000 2.599 103 L HA 0.042 4.382 4.340 -0.001 0.000 0.230 103 L C 0.146 177.036 176.870 0.034 0.000 1.141 103 L CA 0.292 55.162 54.840 0.049 0.000 0.877 103 L CB -0.301 41.814 42.059 0.093 0.000 1.009 103 L HN -0.008 nan 8.230 nan 0.000 0.447 104 E N -0.431 119.782 120.200 0.022 0.000 2.868 104 E HA -0.229 4.121 4.350 -0.001 0.000 0.278 104 E C -0.029 176.582 176.600 0.019 0.000 1.009 104 E CA 0.206 56.615 56.400 0.014 0.000 0.856 104 E CB -1.645 28.059 29.700 0.007 0.000 1.428 104 E HN 0.444 nan 8.360 nan 0.000 0.423 105 I N 1.636 122.223 120.570 0.028 0.000 2.325 105 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 105 I C -0.987 175.147 176.117 0.028 0.000 1.019 105 I CA -1.898 59.421 61.300 0.033 0.000 1.302 105 I CB 0.772 38.801 38.000 0.048 0.000 1.401 105 I HN -0.103 nan 8.210 nan 0.000 0.485 106 P HA 0.066 nan 4.420 nan 0.000 0.245 106 P C -0.020 177.298 177.300 0.030 0.000 1.206 106 P CA 0.378 63.492 63.100 0.023 0.000 0.781 106 P CB 0.553 32.262 31.700 0.015 0.000 0.994 107 S N -0.521 115.201 115.700 0.036 0.000 2.557 107 S HA 0.494 4.964 4.470 -0.001 0.000 0.291 107 S C -1.097 173.538 174.600 0.058 0.000 1.116 107 S CA -0.592 57.634 58.200 0.044 0.000 0.992 107 S CB 2.436 65.657 63.200 0.035 0.000 1.028 107 S HN -0.131 nan 8.310 nan 0.000 0.484 108 V N 3.277 123.226 119.914 0.059 0.000 2.789 108 V HA 0.564 4.684 4.120 -0.001 0.000 0.311 108 V C -1.233 174.883 176.094 0.037 0.000 1.073 108 V CA -0.602 61.730 62.300 0.054 0.000 0.921 108 V CB 2.035 33.879 31.823 0.036 0.000 1.009 108 V HN 0.934 nan 8.190 nan 0.000 0.426 109 E N 3.829 124.040 120.200 0.019 0.000 2.191 109 E HA 0.654 5.003 4.350 -0.001 0.000 0.274 109 E C -1.481 175.024 176.600 -0.159 0.000 0.948 109 E CA -0.688 55.684 56.400 -0.047 0.000 0.802 109 E CB 2.474 32.222 29.700 0.081 0.000 1.137 109 E HN 0.498 nan 8.360 nan 0.000 0.397 110 V N 2.574 122.377 119.914 -0.184 0.000 2.444 110 V HA 0.068 4.187 4.120 -0.001 0.000 0.294 110 V C -0.226 175.792 176.094 -0.127 0.000 1.022 110 V CA -0.986 61.237 62.300 -0.129 0.000 0.850 110 V CB 1.719 33.595 31.823 0.088 0.000 0.992 110 V HN 0.679 nan 8.190 nan 0.000 0.426 111 D N 7.683 128.001 120.400 -0.137 0.000 2.531 111 D HA 0.023 4.663 4.640 -0.001 0.000 0.239 111 D C -1.107 175.204 176.300 0.018 0.000 1.144 111 D CA -1.197 52.761 54.000 -0.070 0.000 0.869 111 D CB 1.724 42.450 40.800 -0.123 0.000 1.160 111 D HN 0.298 nan 8.370 nan 0.000 0.484 112 P HA -0.060 nan 4.420 nan 0.000 0.226 112 P C 0.492 177.833 177.300 0.069 0.000 1.153 112 P CA 0.186 63.348 63.100 0.103 0.000 0.777 112 P CB -0.202 31.545 31.700 0.078 0.000 0.794 113 C N -1.456 117.867 119.300 0.039 0.000 4.274 113 C HA -0.061 4.399 4.460 -0.001 0.000 0.297 113 C C 1.714 176.758 174.990 0.090 0.000 1.446 113 C CA 0.580 59.616 59.018 0.031 0.000 2.016 113 C CB -2.968 24.762 27.740 -0.017 0.000 1.273 113 C HN 0.610 nan 8.230 nan 0.000 0.782 114 G N -0.132 108.722 108.800 0.090 0.000 2.189 114 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.267 114 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.267 114 G C -0.271 174.649 174.900 0.034 0.000 0.975 114 G CA 0.855 46.005 45.100 0.083 0.000 0.644 114 G HN 1.004 nan 8.290 nan 0.000 0.537 115 D N -0.867 119.541 120.400 0.014 0.000 2.445 115 D HA 0.557 5.196 4.640 -0.001 0.000 0.236 115 D C 1.095 177.375 176.300 -0.034 0.000 1.315 115 D CA 0.505 54.480 54.000 -0.042 0.000 0.924 115 D CB 0.352 41.096 40.800 -0.093 0.000 1.447 115 D HN 0.445 nan 8.370 nan 0.000 0.532 116 A N 2.744 125.571 122.820 0.012 0.000 2.015 116 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 116 A C 1.885 179.458 177.584 -0.019 0.000 1.163 116 A CA 1.605 53.710 52.037 0.113 0.000 0.646 116 A CB -0.213 18.910 19.000 0.204 0.000 0.806 116 A HN 0.587 nan 8.150 nan 0.000 0.448 117 Q N -0.316 119.397 119.800 -0.145 0.000 2.046 117 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 117 Q C 2.174 177.974 176.000 -0.333 0.000 0.975 117 Q CA 1.667 57.296 55.803 -0.290 0.000 0.836 117 Q CB -0.370 28.152 28.738 -0.359 0.000 0.896 117 Q HN 0.568 nan 8.270 nan 0.000 0.428 118 A N 0.787 123.438 122.820 -0.282 0.000 1.933 118 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 118 A C 2.294 179.716 177.584 -0.270 0.000 1.175 118 A CA 1.681 53.540 52.037 -0.297 0.000 0.628 118 A CB -1.030 17.813 19.000 -0.261 0.000 0.814 118 A HN 0.582 nan 8.150 nan 0.000 0.444 119 A N -0.015 122.703 122.820 -0.169 0.000 1.883 119 A HA 0.111 4.431 4.320 -0.001 0.000 0.217 119 A C 2.537 179.981 177.584 -0.233 0.000 1.186 119 A CA 2.299 54.288 52.037 -0.080 0.000 0.624 119 A CB -1.124 17.963 19.000 0.146 0.000 0.822 119 A HN 1.103 nan 8.150 nan 0.000 0.444 120 A N -0.324 122.138 122.820 -0.597 0.000 1.902 120 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 120 A C 1.915 179.146 177.584 -0.588 0.000 1.181 120 A CA 1.759 53.086 52.037 -1.183 0.000 0.623 120 A CB -0.588 17.434 19.000 -1.630 0.000 0.818 120 A HN 0.652 nan 8.150 nan 0.000 0.443 121 E N -0.730 119.203 120.200 -0.445 0.000 2.058 121 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 121 E C 2.164 178.587 176.600 -0.295 0.000 0.997 121 E CA 0.871 57.072 56.400 -0.332 0.000 0.801 121 E CB -0.408 29.083 29.700 -0.349 0.000 0.746 121 E HN 0.613 nan 8.360 nan 0.000 0.450 122 G N 1.052 109.659 108.800 -0.321 0.000 2.418 122 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 122 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 122 G C 1.668 176.517 174.900 -0.085 0.000 1.158 122 G CA 0.947 45.909 45.100 -0.231 0.000 0.771 122 G HN 0.356 nan 8.290 nan 0.000 0.545 123 A N -0.044 122.725 122.820 -0.085 0.000 1.873 123 A HA 0.127 4.447 4.320 -0.001 0.000 0.215 123 A C 2.606 180.196 177.584 0.010 0.000 1.186 123 A CA 1.872 53.911 52.037 0.003 0.000 0.616 123 A CB -0.620 18.438 19.000 0.097 0.000 0.823 123 A HN 0.252 nan 8.150 nan 0.000 0.442 124 V N 0.077 119.960 119.914 -0.053 0.000 2.379 124 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 124 V C 2.552 178.678 176.094 0.055 0.000 1.044 124 V CA 1.666 63.962 62.300 -0.007 0.000 1.036 124 V CB -0.746 31.030 31.823 -0.078 0.000 0.664 124 V HN 0.532 nan 8.190 nan 0.000 0.453 125 L N 0.489 121.733 121.223 0.034 0.000 2.046 125 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 125 L C 2.635 179.607 176.870 0.170 0.000 1.077 125 L CA 1.801 56.710 54.840 0.116 0.000 0.747 125 L CB -1.123 41.041 42.059 0.175 0.000 0.896 125 L HN 0.473 nan 8.230 nan 0.000 0.432 126 G N -0.124 108.756 108.800 0.134 0.000 2.408 126 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 126 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 126 G C 1.602 176.568 174.900 0.109 0.000 1.150 126 G CA 0.391 45.569 45.100 0.130 0.000 0.776 126 G HN 0.237 nan 8.290 nan 0.000 0.542 127 L N -0.825 120.461 121.223 0.105 0.000 2.418 127 L HA 0.228 4.568 4.340 -0.001 0.000 0.218 127 L C 1.125 178.044 176.870 0.082 0.000 1.125 127 L CA -0.525 54.364 54.840 0.080 0.000 0.835 127 L CB -0.156 41.947 42.059 0.072 0.000 0.953 127 L HN 0.234 nan 8.230 nan 0.000 0.454 128 Y N 2.345 122.671 120.300 0.042 0.000 2.620 128 Y HA 0.029 4.579 4.550 -0.000 0.000 0.330 128 Y C 0.080 176.012 175.900 0.054 0.000 1.186 128 Y CA 0.050 58.179 58.100 0.048 0.000 1.467 128 Y CB 0.207 38.699 38.460 0.052 0.000 1.262 128 Y HN 0.086 nan 8.280 nan 0.000 0.550 129 E N 5.042 124.710 120.200 -0.888 0.000 2.331 129 E HA 0.083 4.432 4.350 -0.001 0.000 0.275 129 E C -2.074 174.036 176.600 -0.817 0.000 0.895 129 E CA -1.135 54.881 56.400 -0.640 0.000 0.753 129 E CB 1.768 31.306 29.700 -0.270 0.000 1.216 129 E HN 0.599 nan 8.360 nan 0.000 0.434 130 Y N 3.746 123.749 120.300 -0.495 0.000 2.556 130 Y HA 0.159 4.708 4.550 -0.000 0.000 0.352 130 Y C -0.207 175.620 175.900 -0.123 0.000 1.006 130 Y CA -0.315 57.662 58.100 -0.204 0.000 1.277 130 Y CB 0.294 38.785 38.460 0.051 0.000 1.136 130 Y HN 0.467 nan 8.280 nan 0.000 0.523 131 D N 1.154 121.230 120.400 -0.540 0.000 2.582 131 D HA 0.044 4.684 4.640 -0.001 0.000 0.246 131 D C 0.436 176.473 176.300 -0.438 0.000 1.334 131 D CA -0.033 53.716 54.000 -0.418 0.000 0.805 131 D CB -0.128 40.531 40.800 -0.236 0.000 1.087 131 D HN 0.422 nan 8.370 nan 0.000 0.499 132 D N 0.701 120.705 120.400 -0.659 0.000 2.221 132 D HA -0.079 4.561 4.640 -0.001 0.000 0.204 132 D C 1.598 177.746 176.300 -0.254 0.000 0.982 132 D CA 0.875 54.647 54.000 -0.379 0.000 0.857 132 D CB 0.213 40.828 40.800 -0.309 0.000 0.934 132 D HN 0.375 nan 8.370 nan 0.000 0.475 133 L N -0.566 120.482 121.223 -0.291 0.000 2.667 133 L HA 0.188 4.528 4.340 -0.001 0.000 0.232 133 L C 0.463 177.275 176.870 -0.097 0.000 1.138 133 L CA 0.042 54.804 54.840 -0.130 0.000 0.921 133 L CB 0.220 42.246 42.059 -0.055 0.000 1.180 133 L HN -0.255 nan 8.230 nan 0.000 0.487 134 K N 0.316 120.644 120.400 -0.121 0.000 2.207 134 K HA 0.189 4.509 4.320 -0.001 0.000 0.255 134 K C 0.453 177.011 176.600 -0.070 0.000 0.941 134 K CA -0.350 55.887 56.287 -0.084 0.000 0.825 134 K CB 2.350 34.794 32.500 -0.093 0.000 1.119 134 K HN -0.101 nan 8.250 nan 0.000 0.430 135 Q N 2.067 121.838 119.800 -0.049 0.000 2.123 135 Q HA -0.062 4.277 4.340 -0.001 0.000 0.199 135 Q C -0.396 175.580 176.000 -0.041 0.000 0.966 135 Q CA 1.359 57.138 55.803 -0.040 0.000 0.845 135 Q CB 0.401 29.122 28.738 -0.029 0.000 0.907 135 Q HN 0.340 nan 8.270 nan 0.000 0.439 136 K N 1.392 121.768 120.400 -0.041 0.000 2.234 136 K HA 0.377 4.697 4.320 -0.001 0.000 0.277 136 K C -0.969 175.602 176.600 -0.049 0.000 1.038 136 K CA -0.195 56.069 56.287 -0.038 0.000 0.888 136 K CB 1.386 33.868 32.500 -0.030 0.000 1.091 136 K HN 0.070 nan 8.250 nan 0.000 0.467 137 R N 2.256 122.727 120.500 -0.049 0.000 2.673 137 R HA 0.286 4.626 4.340 -0.001 0.000 0.281 137 R C -0.640 175.632 176.300 -0.047 0.000 0.991 137 R CA -1.068 54.996 56.100 -0.060 0.000 0.896 137 R CB 2.137 32.392 30.300 -0.074 0.000 1.201 137 R HN 0.365 nan 8.270 nan 0.000 0.457 138 K N 0.904 121.275 120.400 -0.049 0.000 2.336 138 K HA 0.091 4.410 4.320 -0.001 0.000 0.262 138 K C 0.106 176.687 176.600 -0.032 0.000 0.992 138 K CA -0.230 56.035 56.287 -0.036 0.000 0.927 138 K CB 0.561 33.039 32.500 -0.036 0.000 0.956 138 K HN 0.198 nan 8.250 nan 0.000 0.495 139 V N 2.506 122.409 119.914 -0.019 0.000 2.694 139 V HA -0.077 4.043 4.120 -0.001 0.000 0.306 139 V C 0.347 176.434 176.094 -0.012 0.000 1.054 139 V CA -0.058 62.234 62.300 -0.012 0.000 1.161 139 V CB 0.712 32.533 31.823 -0.003 0.000 0.916 139 V HN 0.394 nan 8.190 nan 0.000 0.490 140 V N 6.391 126.299 119.914 -0.010 0.000 2.479 140 V HA 0.119 4.238 4.120 -0.001 0.000 0.281 140 V C 0.231 176.332 176.094 0.012 0.000 1.031 140 V CA 0.012 62.311 62.300 -0.003 0.000 1.038 140 V CB 1.142 32.964 31.823 -0.002 0.000 0.981 140 V HN 0.601 nan 8.190 nan 0.000 0.478 141 V N 4.680 124.607 119.914 0.022 0.000 2.398 141 V HA 0.370 4.490 4.120 -0.001 0.000 0.286 141 V C 0.305 176.431 176.094 0.052 0.000 1.026 141 V CA -0.263 62.059 62.300 0.035 0.000 0.868 141 V CB 1.933 33.778 31.823 0.037 0.000 0.982 141 V HN 0.875 nan 8.190 nan 0.000 0.443 142 S N 4.521 120.254 115.700 0.055 0.000 2.410 142 S HA 0.709 5.179 4.470 -0.001 0.000 0.304 142 S C -0.002 174.652 174.600 0.090 0.000 1.095 142 S CA -0.306 57.937 58.200 0.071 0.000 1.089 142 S CB 0.547 63.781 63.200 0.056 0.000 0.968 142 S HN 1.061 nan 8.310 nan 0.000 0.480 143 A N 5.548 128.450 122.820 0.136 0.000 2.301 143 A HA 0.738 5.058 4.320 -0.001 0.000 0.312 143 A C -0.185 177.542 177.584 0.239 0.000 1.182 143 A CA -0.634 51.516 52.037 0.188 0.000 0.826 143 A CB 0.665 19.823 19.000 0.262 0.000 1.134 143 A HN 0.838 nan 8.150 nan 0.000 0.501 144 K N 1.189 121.627 120.400 0.063 0.000 2.477 144 K HA 0.422 4.742 4.320 -0.001 0.000 0.255 144 K C -1.177 174.986 176.600 -0.728 0.000 0.952 144 K CA -1.028 55.154 56.287 -0.175 0.000 0.826 144 K CB 2.201 34.635 32.500 -0.111 0.000 1.331 144 K HN 0.579 nan 8.250 nan 0.000 0.437 145 L N 2.265 122.620 121.223 -1.447 0.000 2.525 145 L HA -0.002 4.338 4.340 -0.001 0.000 0.278 145 L C -0.225 176.324 176.870 -0.535 0.000 1.218 145 L CA 0.604 54.625 54.840 -1.366 0.000 0.878 145 L CB -0.216 41.143 42.059 -1.167 0.000 1.127 145 L HN 0.503 nan 8.230 nan 0.000 0.492 146 H N 4.824 123.617 119.070 -0.462 0.000 2.800 146 H HA 0.570 5.125 4.556 -0.001 0.000 0.291 146 H C 0.332 175.532 175.328 -0.214 0.000 1.076 146 H CA 0.665 56.550 56.048 -0.271 0.000 1.452 146 H CB 0.045 29.652 29.762 -0.258 0.000 1.461 146 H HN 1.008 nan 8.280 nan 0.000 0.488 147 G N 2.732 111.268 108.800 -0.439 0.000 2.661 147 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.685 147 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.685 147 G C 0.185 174.961 174.900 -0.208 0.000 1.298 147 G CA -0.146 44.761 45.100 -0.320 0.000 0.855 147 G HN 1.161 nan 8.290 nan 0.000 0.560 148 S N -1.826 113.787 115.700 -0.145 0.000 2.846 148 S HA 0.380 4.849 4.470 -0.001 0.000 0.249 148 S C 0.869 175.429 174.600 -0.067 0.000 1.028 148 S CA 0.711 58.849 58.200 -0.103 0.000 1.043 148 S CB 0.859 64.008 63.200 -0.084 0.000 0.990 148 S HN 0.658 nan 8.310 nan 0.000 0.564 149 E N 1.490 121.652 120.200 -0.063 0.000 2.276 149 E HA 0.051 4.401 4.350 -0.001 0.000 0.193 149 E C -0.080 176.511 176.600 -0.015 0.000 0.983 149 E CA 0.474 56.853 56.400 -0.034 0.000 0.861 149 E CB 0.130 29.812 29.700 -0.030 0.000 0.817 149 E HN 0.533 nan 8.360 nan 0.000 0.485 150 D N 0.878 121.273 120.400 -0.010 0.000 2.755 150 D HA 0.066 4.705 4.640 -0.001 0.000 0.257 150 D C 0.808 177.149 176.300 0.068 0.000 1.291 150 D CA 0.052 54.069 54.000 0.028 0.000 0.836 150 D CB 0.679 41.506 40.800 0.044 0.000 1.059 150 D HN 0.167 nan 8.370 nan 0.000 0.486 151 Q N 0.520 120.347 119.800 0.046 0.000 2.079 151 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 151 Q C 1.923 177.992 176.000 0.115 0.000 0.974 151 Q CA 0.982 56.836 55.803 0.084 0.000 0.840 151 Q CB 0.216 28.976 28.738 0.037 0.000 0.898 151 Q HN 0.369 nan 8.270 nan 0.000 0.430 152 E N 0.671 120.908 120.200 0.061 0.000 2.077 152 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 152 E C 1.923 178.535 176.600 0.020 0.000 0.989 152 E CA 1.040 57.463 56.400 0.038 0.000 0.800 152 E CB -0.064 29.644 29.700 0.014 0.000 0.746 152 E HN 0.332 nan 8.360 nan 0.000 0.452 153 A N 1.787 124.616 122.820 0.015 0.000 1.898 153 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 153 A C 2.052 179.623 177.584 -0.023 0.000 1.181 153 A CA 1.214 53.226 52.037 -0.042 0.000 0.620 153 A CB -1.271 17.706 19.000 -0.039 0.000 0.819 153 A HN 0.738 nan 8.150 nan 0.000 0.442 154 W N 1.057 122.309 121.300 -0.081 0.000 2.333 154 W HA -0.228 4.431 4.660 -0.001 0.000 0.316 154 W C 1.835 178.320 176.519 -0.056 0.000 1.215 154 W CA 2.328 59.632 57.345 -0.068 0.000 1.278 154 W CB -0.320 29.113 29.460 -0.046 0.000 1.154 154 W HN 0.445 nan 8.180 nan 0.000 0.486 155 Q N 0.396 120.254 119.800 0.096 0.000 2.167 155 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 155 Q C 2.131 178.084 176.000 -0.078 0.000 0.970 155 Q CA 1.685 57.496 55.803 0.014 0.000 0.855 155 Q CB -0.988 27.802 28.738 0.086 0.000 0.911 155 Q HN 0.465 nan 8.270 nan 0.000 0.438 156 R N 0.474 120.921 120.500 -0.087 0.000 2.083 156 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 156 R C 2.304 178.523 176.300 -0.135 0.000 1.137 156 R CA 1.652 57.694 56.100 -0.095 0.000 0.951 156 R CB -0.588 29.593 30.300 -0.198 0.000 0.851 156 R HN 0.363 nan 8.270 nan 0.000 0.434 157 G N -0.234 108.385 108.800 -0.301 0.000 2.418 157 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 157 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 157 G C 1.411 176.126 174.900 -0.309 0.000 1.158 157 G CA 0.880 45.757 45.100 -0.371 0.000 0.771 157 G HN 0.235 nan 8.290 nan 0.000 0.545 158 V N 0.890 120.564 119.914 -0.399 0.000 2.332 158 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 158 V C 2.681 178.712 176.094 -0.105 0.000 1.055 158 V CA 1.773 63.909 62.300 -0.273 0.000 1.038 158 V CB -0.496 31.191 31.823 -0.227 0.000 0.651 158 V HN 0.406 nan 8.190 nan 0.000 0.450 159 L N -1.368 119.831 121.223 -0.041 0.000 2.027 159 L HA -0.152 4.188 4.340 -0.001 0.000 0.206 159 L C 2.388 179.266 176.870 0.013 0.000 1.074 159 L CA 1.808 56.646 54.840 -0.003 0.000 0.745 159 L CB -0.315 41.762 42.059 0.030 0.000 0.898 159 L HN 0.206 nan 8.230 nan 0.000 0.433 160 F N 0.299 120.159 119.950 -0.149 0.000 2.069 160 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 160 F C 2.636 178.362 175.800 -0.123 0.000 1.113 160 F CA 1.564 59.486 58.000 -0.131 0.000 1.214 160 F CB -1.039 37.871 39.000 -0.151 0.000 0.978 160 F HN 0.174 nan 8.300 nan 0.000 0.474 161 A N -0.995 121.852 122.820 0.045 0.000 1.933 161 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 161 A C 2.374 179.921 177.584 -0.060 0.000 1.175 161 A CA 2.028 54.048 52.037 -0.028 0.000 0.628 161 A CB -1.087 17.864 19.000 -0.081 0.000 0.814 161 A HN 0.330 nan 8.150 nan 0.000 0.444 162 S N -0.441 115.221 115.700 -0.063 0.000 2.402 162 S HA -0.031 4.438 4.470 -0.001 0.000 0.229 162 S C 2.005 176.544 174.600 -0.102 0.000 1.021 162 S CA 0.959 59.114 58.200 -0.075 0.000 0.974 162 S CB -0.482 62.686 63.200 -0.054 0.000 0.800 162 S HN 0.770 nan 8.310 nan 0.000 0.484 163 G N 0.963 109.699 108.800 -0.107 0.000 2.404 163 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.215 163 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.215 163 G C 1.263 176.092 174.900 -0.118 0.000 1.174 163 G CA 0.823 45.846 45.100 -0.127 0.000 0.780 163 G HN 0.521 nan 8.290 nan 0.000 0.537 164 Q N 0.162 119.900 119.800 -0.103 0.000 2.079 164 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 164 Q C 2.318 178.213 176.000 -0.174 0.000 0.974 164 Q CA 1.379 57.124 55.803 -0.096 0.000 0.840 164 Q CB -0.109 28.602 28.738 -0.045 0.000 0.898 164 Q HN 0.348 nan 8.270 nan 0.000 0.430 165 N N 0.570 119.126 118.700 -0.241 0.000 2.244 165 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 165 N C 1.626 176.892 175.510 -0.406 0.000 1.016 165 N CA 0.682 53.434 53.050 -0.497 0.000 0.866 165 N CB -0.297 37.870 38.487 -0.533 0.000 0.980 165 N HN 0.233 nan 8.380 nan 0.000 0.430 166 L N 1.159 122.251 121.223 -0.218 0.000 2.012 166 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 166 L C 2.041 178.833 176.870 -0.131 0.000 1.073 166 L CA 1.649 56.401 54.840 -0.147 0.000 0.748 166 L CB -1.044 40.945 42.059 -0.117 0.000 0.891 166 L HN 0.132 nan 8.230 nan 0.000 0.431 167 A N -0.509 122.240 122.820 -0.117 0.000 1.933 167 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 167 A C 2.402 179.941 177.584 -0.075 0.000 1.175 167 A CA 1.785 53.784 52.037 -0.063 0.000 0.628 167 A CB -0.522 18.450 19.000 -0.047 0.000 0.814 167 A HN 0.523 nan 8.150 nan 0.000 0.444 168 R N -0.931 119.480 120.500 -0.149 0.000 2.073 168 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 168 R C 2.543 178.798 176.300 -0.075 0.000 1.134 168 R CA 1.537 57.561 56.100 -0.126 0.000 0.952 168 R CB -0.382 29.774 30.300 -0.240 0.000 0.850 168 R HN 0.604 nan 8.270 nan 0.000 0.433 169 R N 1.257 121.699 120.500 -0.096 0.000 2.094 169 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 169 R C 2.178 178.402 176.300 -0.127 0.000 1.137 169 R CA 1.678 57.765 56.100 -0.021 0.000 0.943 169 R CB -0.425 29.922 30.300 0.078 0.000 0.850 169 R HN 0.202 nan 8.270 nan 0.000 0.433 170 L N 0.093 121.282 121.223 -0.057 0.000 2.046 170 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 170 L C 2.716 179.601 176.870 0.025 0.000 1.077 170 L CA 1.522 56.374 54.840 0.020 0.000 0.747 170 L CB -0.294 41.827 42.059 0.103 0.000 0.896 170 L HN 0.337 nan 8.230 nan 0.000 0.432 171 M N -0.981 118.615 119.600 -0.008 0.000 2.156 171 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 171 M C 2.189 178.454 176.300 -0.058 0.000 1.067 171 M CA 1.403 56.694 55.300 -0.016 0.000 1.131 171 M CB -0.182 32.410 32.600 -0.012 0.000 1.368 171 M HN 0.067 nan 8.290 nan 0.000 0.416 172 E N 0.100 120.221 120.200 -0.132 0.000 2.158 172 E HA -0.020 4.330 4.350 -0.001 0.000 0.191 172 E C 0.011 176.424 176.600 -0.310 0.000 0.982 172 E CA 0.665 56.958 56.400 -0.177 0.000 0.823 172 E CB 0.059 29.647 29.700 -0.188 0.000 0.766 172 E HN 0.203 nan 8.360 nan 0.000 0.468 173 T N 4.141 118.402 114.554 -0.489 0.000 2.934 173 T HA 0.037 4.387 4.350 -0.001 0.000 0.306 173 T C -2.433 172.224 174.700 -0.073 0.000 1.042 173 T CA -0.805 61.055 62.100 -0.401 0.000 1.145 173 T CB 0.595 69.314 68.868 -0.248 0.000 0.982 173 T HN 0.150 nan 8.240 nan 0.000 0.544 174 P HA 0.120 nan 4.420 nan 0.000 0.267 174 P C 0.324 177.652 177.300 0.046 0.000 1.200 174 P CA -0.200 62.931 63.100 0.052 0.000 0.772 174 P CB 0.533 32.272 31.700 0.065 0.000 0.855 175 A N 3.559 126.408 122.820 0.049 0.000 2.067 175 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 175 A C 1.758 179.361 177.584 0.031 0.000 1.158 175 A CA 1.337 53.414 52.037 0.067 0.000 0.661 175 A CB -1.111 17.969 19.000 0.133 0.000 0.801 175 A HN 0.692 nan 8.150 nan 0.000 0.452 176 N N -0.239 118.459 118.700 -0.003 0.000 2.396 176 N HA -0.122 4.617 4.740 -0.001 0.000 0.180 176 N C 1.020 176.546 175.510 0.027 0.000 1.028 176 N CA 1.244 54.293 53.050 -0.002 0.000 0.893 176 N CB -0.232 38.240 38.487 -0.024 0.000 0.967 176 N HN 0.459 nan 8.380 nan 0.000 0.440 177 E N 0.190 120.416 120.200 0.043 0.000 2.099 177 E HA 0.027 4.377 4.350 -0.001 0.000 0.191 177 E C 0.368 177.009 176.600 0.069 0.000 0.962 177 E CA 0.233 56.669 56.400 0.059 0.000 0.826 177 E CB -0.157 29.589 29.700 0.078 0.000 0.788 177 E HN 0.273 nan 8.360 nan 0.000 0.461 178 M N 2.785 122.430 119.600 0.075 0.000 3.422 178 M HA 0.045 4.525 4.480 -0.001 0.000 0.248 178 M C -0.249 176.117 176.300 0.110 0.000 1.433 178 M CA -0.103 55.259 55.300 0.103 0.000 1.592 178 M CB -0.571 32.090 32.600 0.101 0.000 1.078 178 M HN -0.102 nan 8.290 nan 0.000 0.578 179 T N 0.590 115.205 114.554 0.102 0.000 2.816 179 T HA 0.439 4.789 4.350 -0.001 0.000 0.282 179 T C -1.931 172.840 174.700 0.118 0.000 0.993 179 T CA -1.480 60.675 62.100 0.092 0.000 0.994 179 T CB 0.378 69.291 68.868 0.075 0.000 1.025 179 T HN 0.250 nan 8.240 nan 0.000 0.529 180 P HA -0.095 nan 4.420 nan 0.000 0.216 180 P C 1.674 179.066 177.300 0.155 0.000 1.153 180 P CA 1.349 64.513 63.100 0.107 0.000 0.858 180 P CB -0.309 31.451 31.700 0.100 0.000 0.789 181 T N -0.475 114.150 114.554 0.118 0.000 2.708 181 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 181 T C 1.693 176.454 174.700 0.102 0.000 1.037 181 T CA 1.229 63.390 62.100 0.102 0.000 1.146 181 T CB -0.467 68.445 68.868 0.073 0.000 0.865 181 T HN 0.200 nan 8.240 nan 0.000 0.435 182 K N 0.280 120.743 120.400 0.105 0.000 2.057 182 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 182 K C 2.067 178.725 176.600 0.097 0.000 1.050 182 K CA 0.974 57.312 56.287 0.085 0.000 0.935 182 K CB -0.450 32.099 32.500 0.081 0.000 0.715 182 K HN 0.330 nan 8.250 nan 0.000 0.439 183 F N 2.027 121.981 119.950 0.007 0.000 2.095 183 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 183 F C 2.226 178.020 175.800 -0.009 0.000 1.104 183 F CA 1.620 59.617 58.000 -0.004 0.000 1.232 183 F CB -0.338 38.658 39.000 -0.007 0.000 0.987 183 F HN -0.016 nan 8.300 nan 0.000 0.475 184 A N 0.028 122.981 122.820 0.221 0.000 1.902 184 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 184 A C 2.108 179.669 177.584 -0.038 0.000 1.181 184 A CA 1.862 53.961 52.037 0.103 0.000 0.623 184 A CB -0.880 18.203 19.000 0.139 0.000 0.818 184 A HN 0.586 nan 8.150 nan 0.000 0.443 185 E N -0.409 119.779 120.200 -0.021 0.000 2.106 185 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 185 E C 1.838 178.385 176.600 -0.088 0.000 0.984 185 E CA 1.136 57.510 56.400 -0.043 0.000 0.806 185 E CB -0.255 29.437 29.700 -0.013 0.000 0.750 185 E HN 0.717 nan 8.360 nan 0.000 0.458 186 I N 0.510 121.001 120.570 -0.132 0.000 2.286 186 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 186 I C 2.302 178.285 176.117 -0.223 0.000 1.104 186 I CA 0.627 61.830 61.300 -0.163 0.000 1.397 186 I CB -0.117 37.779 38.000 -0.174 0.000 1.072 186 I HN -0.028 nan 8.210 nan 0.000 0.417 187 V N 0.846 120.552 119.914 -0.346 0.000 2.343 187 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 187 V C 2.491 178.482 176.094 -0.171 0.000 1.051 187 V CA 2.115 64.231 62.300 -0.308 0.000 1.036 187 V CB -0.654 30.932 31.823 -0.395 0.000 0.654 187 V HN 0.495 nan 8.190 nan 0.000 0.451 188 E N 0.369 120.486 120.200 -0.140 0.000 2.049 188 E HA -0.293 4.057 4.350 -0.001 0.000 0.198 188 E C 2.173 178.718 176.600 -0.091 0.000 1.007 188 E CA 1.988 58.326 56.400 -0.103 0.000 0.809 188 E CB -0.137 29.509 29.700 -0.090 0.000 0.749 188 E HN 0.728 nan 8.360 nan 0.000 0.450 189 E N 0.087 120.235 120.200 -0.086 0.000 2.110 189 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 189 E C 2.095 178.655 176.600 -0.068 0.000 0.988 189 E CA 0.937 57.297 56.400 -0.067 0.000 0.804 189 E CB -0.131 29.535 29.700 -0.057 0.000 0.745 189 E HN 0.345 nan 8.360 nan 0.000 0.458 190 N N 0.715 119.363 118.700 -0.087 0.000 2.171 190 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 190 N C 1.974 177.436 175.510 -0.080 0.000 1.021 190 N CA 0.631 53.630 53.050 -0.084 0.000 0.854 190 N CB -0.055 38.369 38.487 -0.105 0.000 0.994 190 N HN 0.079 nan 8.380 nan 0.000 0.426 191 L N 2.181 123.353 121.223 -0.084 0.000 2.056 191 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 191 L C 1.940 178.782 176.870 -0.046 0.000 1.078 191 L CA 1.705 56.503 54.840 -0.071 0.000 0.749 191 L CB -0.339 41.684 42.059 -0.061 0.000 0.901 191 L HN -0.058 nan 8.230 nan 0.000 0.433 192 K N -1.260 119.112 120.400 -0.048 0.000 2.148 192 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 192 K C 2.300 178.885 176.600 -0.025 0.000 1.050 192 K CA 1.258 57.524 56.287 -0.034 0.000 0.942 192 K CB -0.230 32.243 32.500 -0.046 0.000 0.724 192 K HN 0.360 nan 8.250 nan 0.000 0.446 193 S N 0.582 116.262 115.700 -0.032 0.000 2.402 193 S HA -0.073 4.396 4.470 -0.001 0.000 0.229 193 S C 1.982 176.568 174.600 -0.023 0.000 1.021 193 S CA 1.007 59.192 58.200 -0.025 0.000 0.974 193 S CB -0.063 63.120 63.200 -0.029 0.000 0.800 193 S HN 0.354 nan 8.310 nan 0.000 0.484 194 A N -0.211 122.588 122.820 -0.035 0.000 1.929 194 A HA 0.316 4.635 4.320 -0.001 0.000 0.216 194 A C 1.203 178.781 177.584 -0.011 0.000 1.176 194 A CA 1.042 53.054 52.037 -0.043 0.000 0.628 194 A CB -0.263 18.683 19.000 -0.089 0.000 0.816 194 A HN 0.550 nan 8.150 nan 0.000 0.444 195 S N -2.237 113.475 115.700 0.019 0.000 2.542 195 S HA 0.404 4.874 4.470 -0.001 0.000 0.276 195 S C 0.347 174.988 174.600 0.068 0.000 1.148 195 S CA -0.072 58.174 58.200 0.076 0.000 0.886 195 S CB 0.814 64.129 63.200 0.191 0.000 1.109 195 S HN 0.719 nan 8.310 nan 0.000 0.458 196 I N 1.077 121.682 120.570 0.058 0.000 3.428 196 I HA 0.359 4.529 4.170 -0.001 0.000 0.286 196 I C 0.780 176.922 176.117 0.041 0.000 1.287 196 I CA 0.310 61.631 61.300 0.036 0.000 1.396 196 I CB -0.186 37.828 38.000 0.022 0.000 1.062 196 I HN 0.395 nan 8.210 nan 0.000 0.471 197 K N 3.261 123.702 120.400 0.069 0.000 3.277 197 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 197 K C -0.300 176.335 176.600 0.058 0.000 1.182 197 K CA 0.052 56.358 56.287 0.031 0.000 1.219 197 K CB -0.417 32.065 32.500 -0.030 0.000 1.373 197 K HN 0.517 nan 8.250 nan 0.000 0.392 198 T N -2.752 111.839 114.554 0.063 0.000 2.912 198 T HA 0.364 4.714 4.350 -0.001 0.000 0.299 198 T C -0.951 173.741 174.700 -0.013 0.000 1.052 198 T CA -1.129 61.015 62.100 0.074 0.000 0.996 198 T CB 2.336 71.250 68.868 0.077 0.000 1.070 198 T HN -0.132 nan 8.240 nan 0.000 0.465 199 D N 1.234 121.604 120.400 -0.049 0.000 2.481 199 D HA 0.637 5.277 4.640 -0.001 0.000 0.244 199 D C -0.921 175.103 176.300 -0.461 0.000 1.057 199 D CA -0.391 53.427 54.000 -0.304 0.000 0.848 199 D CB 2.583 43.213 40.800 -0.283 0.000 1.388 199 D HN 0.461 nan 8.370 nan 0.000 0.475 200 V N 2.314 121.812 119.914 -0.692 0.000 2.577 200 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 200 V C -1.032 174.573 176.094 -0.815 0.000 1.042 200 V CA -0.737 61.252 62.300 -0.518 0.000 0.872 200 V CB 1.495 33.163 31.823 -0.258 0.000 0.998 200 V HN 0.352 nan 8.190 nan 0.000 0.423 201 F N 4.608 124.485 119.950 -0.121 0.000 2.460 201 F HA 0.587 5.113 4.527 -0.000 0.000 0.341 201 F C 0.214 175.951 175.800 -0.105 0.000 1.130 201 F CA -0.620 57.302 58.000 -0.129 0.000 0.962 201 F CB 1.490 40.377 39.000 -0.188 0.000 1.171 201 F HN 0.255 nan 8.300 nan 0.000 0.436 202 I N 5.228 125.826 120.570 0.047 0.000 2.256 202 I HA 0.253 4.422 4.170 -0.001 0.000 0.294 202 I C -0.029 176.104 176.117 0.026 0.000 1.127 202 I CA -0.521 60.806 61.300 0.044 0.000 1.247 202 I CB -0.070 37.952 38.000 0.036 0.000 1.460 202 I HN 0.415 nan 8.210 nan 0.000 0.511 203 R N 7.070 127.552 120.500 -0.029 0.000 2.347 203 R HA 0.339 4.679 4.340 -0.001 0.000 0.304 203 R C -2.353 174.002 176.300 0.093 0.000 1.072 203 R CA -1.500 54.510 56.100 -0.151 0.000 0.980 203 R CB 0.612 30.498 30.300 -0.690 0.000 0.986 203 R HN 0.279 nan 8.270 nan 0.000 0.448 204 P HA 0.124 nan 4.420 nan 0.000 0.279 204 P C 0.272 177.688 177.300 0.193 0.000 1.276 204 P CA -0.564 62.626 63.100 0.150 0.000 0.801 204 P CB 1.016 32.786 31.700 0.117 0.000 1.127 205 K N 0.630 121.098 120.400 0.113 0.000 2.089 205 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 205 K C 2.053 178.699 176.600 0.076 0.000 1.048 205 K CA 2.601 58.924 56.287 0.060 0.000 0.926 205 K CB -0.589 31.916 32.500 0.008 0.000 0.714 205 K HN 0.504 nan 8.250 nan 0.000 0.448 206 S N -0.406 115.350 115.700 0.093 0.000 2.383 206 S HA -0.212 4.257 4.470 -0.001 0.000 0.229 206 S C 1.845 176.509 174.600 0.107 0.000 1.030 206 S CA 1.085 59.332 58.200 0.077 0.000 1.002 206 S CB -0.862 62.384 63.200 0.077 0.000 0.829 206 S HN 0.648 nan 8.310 nan 0.000 0.467 207 W N 2.075 123.362 121.300 -0.020 0.000 2.381 207 W HA 0.152 4.812 4.660 -0.000 0.000 0.301 207 W C 1.792 178.264 176.519 -0.079 0.000 1.205 207 W CA 0.927 58.246 57.345 -0.043 0.000 1.285 207 W CB -0.250 29.196 29.460 -0.024 0.000 1.133 207 W HN 0.238 nan 8.180 nan 0.000 0.521 208 I N 0.810 121.536 120.570 0.261 0.000 2.226 208 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 208 I C 2.197 178.223 176.117 -0.153 0.000 1.100 208 I CA 1.876 63.209 61.300 0.056 0.000 1.374 208 I CB -0.660 37.415 38.000 0.126 0.000 1.057 208 I HN 0.051 nan 8.210 nan 0.000 0.413 209 E N 0.554 120.691 120.200 -0.105 0.000 2.051 209 E HA -0.294 4.056 4.350 -0.001 0.000 0.192 209 E C 2.095 178.590 176.600 -0.176 0.000 0.991 209 E CA 1.414 57.742 56.400 -0.120 0.000 0.799 209 E CB -0.209 29.448 29.700 -0.073 0.000 0.748 209 E HN 0.503 nan 8.360 nan 0.000 0.449 210 E N 0.803 120.870 120.200 -0.221 0.000 2.118 210 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 210 E C 1.735 178.107 176.600 -0.379 0.000 0.992 210 E CA 0.902 57.139 56.400 -0.270 0.000 0.804 210 E CB 0.162 29.697 29.700 -0.275 0.000 0.741 210 E HN 0.138 nan 8.360 nan 0.000 0.458 211 Q N 0.180 119.628 119.800 -0.587 0.000 2.415 211 Q HA -0.039 4.301 4.340 -0.001 0.000 0.206 211 Q C -0.324 175.470 176.000 -0.343 0.000 0.946 211 Q CA 0.477 55.907 55.803 -0.622 0.000 0.951 211 Q CB 0.282 28.342 28.738 -1.129 0.000 1.026 211 Q HN 0.396 nan 8.270 nan 0.000 0.510 212 E N -0.237 119.820 120.200 -0.238 0.000 2.476 212 E HA -0.215 4.134 4.350 -0.001 0.000 0.251 212 E C -0.516 176.031 176.600 -0.087 0.000 1.130 212 E CA 0.228 56.549 56.400 -0.132 0.000 0.736 212 E CB -1.457 28.181 29.700 -0.104 0.000 1.298 212 E HN 0.399 nan 8.360 nan 0.000 0.400 213 M N 0.284 119.831 119.600 -0.089 0.000 3.586 213 M HA 0.105 4.585 4.480 -0.001 0.000 0.225 213 M C 1.651 177.976 176.300 0.040 0.000 1.428 213 M CA 0.315 55.624 55.300 0.015 0.000 1.613 213 M CB 0.224 32.890 32.600 0.109 0.000 1.063 213 M HN 0.289 nan 8.290 nan 0.000 0.593 214 G N -0.055 108.755 108.800 0.017 0.000 2.443 214 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 214 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 214 G C 1.574 176.498 174.900 0.040 0.000 1.131 214 G CA 0.907 46.014 45.100 0.011 0.000 0.775 214 G HN 0.539 nan 8.290 nan 0.000 0.547 215 S N -0.356 115.385 115.700 0.070 0.000 2.357 215 S HA -0.079 4.391 4.470 -0.001 0.000 0.221 215 S C 2.045 176.736 174.600 0.150 0.000 1.031 215 S CA 1.076 59.323 58.200 0.079 0.000 0.982 215 S CB -0.404 62.818 63.200 0.036 0.000 0.853 215 S HN 0.289 nan 8.310 nan 0.000 0.458 216 F N 2.524 122.480 119.950 0.010 0.000 2.095 216 F HA 0.017 4.544 4.527 -0.001 0.000 0.298 216 F C 1.785 177.607 175.800 0.036 0.000 1.104 216 F CA 1.293 59.316 58.000 0.038 0.000 1.232 216 F CB -1.014 38.048 39.000 0.104 0.000 0.987 216 F HN 0.209 nan 8.300 nan 0.000 0.475 217 L N 0.213 121.375 121.223 -0.102 0.000 2.131 217 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 217 L C 2.744 179.557 176.870 -0.096 0.000 1.092 217 L CA 1.532 56.237 54.840 -0.225 0.000 0.759 217 L CB -0.921 41.045 42.059 -0.155 0.000 0.903 217 L HN 0.340 nan 8.230 nan 0.000 0.435 218 S N -1.022 114.668 115.700 -0.017 0.000 2.402 218 S HA -0.113 4.356 4.470 -0.001 0.000 0.229 218 S C 1.878 176.483 174.600 0.009 0.000 1.021 218 S CA 1.028 59.227 58.200 -0.001 0.000 0.974 218 S CB -0.606 62.605 63.200 0.017 0.000 0.800 218 S HN 0.172 nan 8.310 nan 0.000 0.484 219 V N 2.454 122.394 119.914 0.042 0.000 2.307 219 V HA -0.032 4.087 4.120 -0.001 0.000 0.245 219 V C 3.168 179.284 176.094 0.036 0.000 1.045 219 V CA 1.644 63.978 62.300 0.056 0.000 1.024 219 V CB -1.454 30.438 31.823 0.116 0.000 0.651 219 V HN 0.665 nan 8.190 nan 0.000 0.449 220 A N 1.059 123.881 122.820 0.002 0.000 1.969 220 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 220 A C 2.245 179.812 177.584 -0.027 0.000 1.169 220 A CA 1.779 53.800 52.037 -0.025 0.000 0.635 220 A CB -0.464 18.434 19.000 -0.170 0.000 0.810 220 A HN 0.730 nan 8.150 nan 0.000 0.445 221 K N -0.515 119.861 120.400 -0.039 0.000 2.280 221 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 221 K C 1.733 178.329 176.600 -0.008 0.000 1.047 221 K CA 1.334 57.604 56.287 -0.030 0.000 0.942 221 K CB -0.682 31.798 32.500 -0.033 0.000 0.739 221 K HN 0.228 nan 8.250 nan 0.000 0.457 222 G N 1.026 109.828 108.800 0.003 0.000 2.448 222 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.219 222 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.219 222 G C 0.565 175.476 174.900 0.018 0.000 1.127 222 G CA 0.527 45.634 45.100 0.012 0.000 0.766 222 G HN 0.397 nan 8.290 nan 0.000 0.552 223 S N -0.754 114.959 115.700 0.022 0.000 2.608 223 S HA 0.380 4.850 4.470 -0.001 0.000 0.291 223 S C 0.938 175.549 174.600 0.017 0.000 1.146 223 S CA -0.567 57.650 58.200 0.028 0.000 1.043 223 S CB 1.349 64.576 63.200 0.045 0.000 1.037 223 S HN 0.122 nan 8.310 nan 0.000 0.520 224 E N 1.300 121.510 120.200 0.017 0.000 2.481 224 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 224 E C -0.038 176.572 176.600 0.017 0.000 1.047 224 E CA 0.219 56.627 56.400 0.013 0.000 0.867 224 E CB -0.031 29.675 29.700 0.010 0.000 0.858 224 E HN 0.606 nan 8.360 nan 0.000 0.513 225 E N 1.972 122.187 120.200 0.025 0.000 2.257 225 E HA 0.120 4.470 4.350 -0.001 0.000 0.278 225 E C -2.487 174.132 176.600 0.032 0.000 1.049 225 E CA -2.472 53.947 56.400 0.032 0.000 0.876 225 E CB 0.749 30.476 29.700 0.044 0.000 1.035 225 E HN -0.184 nan 8.360 nan 0.000 0.419 226 P HA 0.115 nan 4.420 nan 0.000 0.268 226 P C -2.493 174.836 177.300 0.047 0.000 1.204 226 P CA -0.890 62.229 63.100 0.031 0.000 0.768 226 P CB 0.319 32.043 31.700 0.039 0.000 0.842 227 P HA 0.168 nan 4.420 nan 0.000 0.281 227 P C -0.985 176.395 177.300 0.134 0.000 1.249 227 P CA -0.169 62.971 63.100 0.065 0.000 0.810 227 P CB 0.970 32.593 31.700 -0.128 0.000 1.008 228 V N -1.354 118.706 119.914 0.243 0.000 3.078 228 V HA 0.628 4.748 4.120 -0.001 0.000 0.311 228 V C -1.324 175.015 176.094 0.409 0.000 1.138 228 V CA -1.036 61.423 62.300 0.264 0.000 1.007 228 V CB 2.145 34.071 31.823 0.171 0.000 1.045 228 V HN 0.364 nan 8.190 nan 0.000 0.432 229 F N 3.918 124.017 119.950 0.248 0.000 2.347 229 F HA 0.735 5.262 4.527 -0.000 0.000 0.366 229 F C -0.541 175.287 175.800 0.046 0.000 1.107 229 F CA -1.038 57.087 58.000 0.208 0.000 1.058 229 F CB 1.470 40.667 39.000 0.328 0.000 1.236 229 F HN 0.715 nan 8.300 nan 0.000 0.456 230 L N 6.074 127.266 121.223 -0.053 0.000 2.319 230 L HA 0.382 4.722 4.340 -0.001 0.000 0.280 230 L C -0.527 176.417 176.870 0.123 0.000 1.099 230 L CA 0.248 55.121 54.840 0.056 0.000 0.828 230 L CB 0.791 42.897 42.059 0.078 0.000 1.150 230 L HN 0.701 nan 8.230 nan 0.000 0.442 231 E N 6.358 126.697 120.200 0.233 0.000 2.218 231 E HA 0.508 4.858 4.350 -0.001 0.000 0.263 231 E C -1.351 175.399 176.600 0.250 0.000 0.879 231 E CA -0.705 55.901 56.400 0.344 0.000 0.762 231 E CB 1.217 31.199 29.700 0.470 0.000 1.166 231 E HN 0.698 nan 8.360 nan 0.000 0.415 232 I N 1.153 121.862 120.570 0.231 0.000 2.509 232 I HA 0.558 4.728 4.170 -0.001 0.000 0.293 232 I C -1.193 175.119 176.117 0.324 0.000 1.020 232 I CA -0.871 60.520 61.300 0.151 0.000 1.088 232 I CB 1.932 39.978 38.000 0.076 0.000 1.267 232 I HN 0.544 nan 8.210 nan 0.000 0.430 233 H N 4.645 123.766 119.070 0.085 0.000 2.529 233 H HA 0.373 4.929 4.556 -0.000 0.000 0.348 233 H C -1.833 173.559 175.328 0.106 0.000 1.079 233 H CA -0.737 55.361 56.048 0.083 0.000 1.198 233 H CB 2.649 32.491 29.762 0.133 0.000 1.521 233 H HN 0.695 nan 8.280 nan 0.000 0.514 234 Y N 2.989 123.331 120.300 0.071 0.000 2.326 234 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 234 Y C -0.757 175.151 175.900 0.013 0.000 0.962 234 Y CA -1.180 56.932 58.100 0.020 0.000 1.167 234 Y CB 0.839 39.282 38.460 -0.028 0.000 1.148 234 Y HN 0.446 nan 8.280 nan 0.000 0.463 235 K N 4.860 124.925 120.400 -0.558 0.000 2.535 235 K HA 0.285 4.605 4.320 -0.001 0.000 0.242 235 K C 0.984 177.194 176.600 -0.650 0.000 1.210 235 K CA 0.126 56.147 56.287 -0.445 0.000 1.178 235 K CB 0.471 32.870 32.500 -0.167 0.000 1.778 235 K HN 0.992 nan 8.250 nan 0.000 0.372 236 G N 0.214 108.424 108.800 -0.984 0.000 2.683 236 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.213 236 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.213 236 G C 0.600 175.378 174.900 -0.204 0.000 1.142 236 G CA -0.052 44.654 45.100 -0.655 0.000 0.793 236 G HN 0.420 nan 8.290 nan 0.000 0.534 237 S N 1.057 116.661 115.700 -0.160 0.000 2.576 237 S HA 0.289 4.758 4.470 -0.001 0.000 0.276 237 S C -0.468 174.100 174.600 -0.055 0.000 1.339 237 S CA -1.028 57.135 58.200 -0.062 0.000 1.039 237 S CB 1.510 64.687 63.200 -0.039 0.000 0.902 237 S HN 0.059 nan 8.310 nan 0.000 0.516 238 P HA -0.033 nan 4.420 nan 0.000 0.223 238 P C -0.088 177.202 177.300 -0.017 0.000 1.151 238 P CA 0.662 63.751 63.100 -0.019 0.000 0.787 238 P CB -0.240 31.455 31.700 -0.009 0.000 0.788 239 N N 0.226 118.917 118.700 -0.015 0.000 2.439 239 N HA 0.322 5.062 4.740 -0.001 0.000 0.249 239 N C 0.950 176.452 175.510 -0.013 0.000 1.003 239 N CA -0.257 52.787 53.050 -0.009 0.000 0.942 239 N CB 0.877 39.363 38.487 -0.003 0.000 1.115 239 N HN -0.182 nan 8.380 nan 0.000 0.505 240 A N 2.615 125.429 122.820 -0.010 0.000 2.070 240 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 240 A C 1.747 179.331 177.584 0.000 0.000 1.159 240 A CA 1.679 53.710 52.037 -0.010 0.000 0.656 240 A CB -0.518 18.483 19.000 0.001 0.000 0.800 240 A HN 0.750 nan 8.150 nan 0.000 0.453 241 S N -0.838 114.865 115.700 0.005 0.000 2.556 241 S HA 0.154 4.623 4.470 -0.001 0.000 0.216 241 S C 0.412 175.021 174.600 0.015 0.000 0.970 241 S CA 0.146 58.353 58.200 0.012 0.000 0.912 241 S CB -0.173 63.035 63.200 0.012 0.000 0.790 241 S HN 0.421 nan 8.310 nan 0.000 0.504 242 E N 3.662 123.869 120.200 0.011 0.000 2.417 242 E HA 0.245 4.595 4.350 -0.001 0.000 0.261 242 E C -2.652 173.967 176.600 0.031 0.000 1.000 242 E CA -1.908 54.505 56.400 0.022 0.000 0.919 242 E CB 0.174 29.886 29.700 0.021 0.000 0.955 242 E HN 0.208 nan 8.360 nan 0.000 0.455 243 P HA 0.051 nan 4.420 nan 0.000 0.266 243 P C -2.482 174.849 177.300 0.051 0.000 1.195 243 P CA -0.733 62.403 63.100 0.060 0.000 0.768 243 P CB 0.305 32.053 31.700 0.080 0.000 0.838 244 P HA 0.216 nan 4.420 nan 0.000 0.278 244 P C -0.889 176.387 177.300 -0.039 0.000 1.258 244 P CA -0.353 62.730 63.100 -0.029 0.000 0.811 244 P CB 0.677 32.322 31.700 -0.092 0.000 1.063 245 L N 1.089 122.248 121.223 -0.107 0.000 2.371 245 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 245 L C 0.344 177.119 176.870 -0.159 0.000 1.124 245 L CA -0.132 54.624 54.840 -0.140 0.000 0.816 245 L CB 0.723 42.631 42.059 -0.253 0.000 1.129 245 L HN 0.104 nan 8.230 nan 0.000 0.448 246 V N 3.559 123.438 119.914 -0.058 0.000 2.448 246 V HA 0.463 4.582 4.120 -0.001 0.000 0.295 246 V C -0.524 175.719 176.094 0.248 0.000 1.025 246 V CA -0.549 61.729 62.300 -0.037 0.000 0.859 246 V CB 1.458 33.240 31.823 -0.068 0.000 0.988 246 V HN 0.331 nan 8.190 nan 0.000 0.431 247 F N 3.736 123.667 119.950 -0.031 0.000 2.450 247 F HA 0.740 5.267 4.527 -0.001 0.000 0.332 247 F C 0.109 175.924 175.800 0.024 0.000 1.093 247 F CA -1.335 56.666 58.000 0.003 0.000 1.003 247 F CB 2.052 41.052 39.000 0.001 0.000 1.151 247 F HN 0.130 nan 8.300 nan 0.000 0.474 248 V N 1.391 121.421 119.914 0.193 0.000 2.709 248 V HA 0.847 4.967 4.120 -0.001 0.000 0.308 248 V C -0.120 176.004 176.094 0.049 0.000 1.062 248 V CA -0.835 61.540 62.300 0.124 0.000 0.901 248 V CB 1.962 33.881 31.823 0.161 0.000 1.003 248 V HN 0.875 nan 8.190 nan 0.000 0.425 249 G N 2.307 111.099 108.800 -0.014 0.000 2.617 249 G HA2 0.525 4.485 3.960 -0.001 0.000 0.306 249 G HA3 0.525 4.485 3.960 -0.001 0.000 0.306 249 G C -0.980 173.844 174.900 -0.127 0.000 1.360 249 G CA -0.782 44.287 45.100 -0.052 0.000 0.983 249 G HN 0.697 nan 8.290 nan 0.000 0.496 250 K N 1.199 121.532 120.400 -0.111 0.000 2.412 250 K HA 0.325 4.645 4.320 -0.001 0.000 0.284 250 K C 0.683 177.151 176.600 -0.219 0.000 1.046 250 K CA 0.024 56.216 56.287 -0.158 0.000 0.999 250 K CB 0.365 32.803 32.500 -0.103 0.000 0.941 250 K HN 0.455 nan 8.250 nan 0.000 0.474 251 G N 6.406 115.034 108.800 -0.286 0.000 4.699 251 G HA2 0.220 4.180 3.960 -0.001 0.000 0.308 251 G HA3 0.220 4.180 3.960 -0.001 0.000 0.308 251 G C -0.186 174.565 174.900 -0.249 0.000 1.399 251 G CA -0.531 44.352 45.100 -0.361 0.000 1.221 251 G HN 0.545 nan 8.290 nan 0.000 0.596 252 I N 2.939 123.402 120.570 -0.178 0.000 2.406 252 I HA 0.049 4.218 4.170 -0.001 0.000 0.293 252 I C 1.929 177.984 176.117 -0.103 0.000 1.101 252 I CA 0.192 61.425 61.300 -0.111 0.000 1.334 252 I CB 0.439 38.373 38.000 -0.109 0.000 1.421 252 I HN 0.322 nan 8.210 nan 0.000 0.513 253 T N 3.503 118.027 114.554 -0.050 0.000 2.995 253 T HA -0.035 4.314 4.350 -0.001 0.000 0.269 253 T C 0.277 175.051 174.700 0.123 0.000 1.091 253 T CA 0.610 62.710 62.100 0.000 0.000 1.128 253 T CB 0.031 68.914 68.868 0.024 0.000 0.891 253 T HN 0.310 nan 8.240 nan 0.000 0.492 254 F N 0.984 120.918 119.950 -0.027 0.000 2.604 254 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 254 F C -2.243 173.547 175.800 -0.016 0.000 1.136 254 F CA -1.726 56.263 58.000 -0.019 0.000 0.989 254 F CB 2.025 41.021 39.000 -0.007 0.000 1.258 254 F HN -0.144 nan 8.300 nan 0.000 0.451 255 D N 2.636 122.447 120.400 -0.981 0.000 2.460 255 D HA 0.231 4.871 4.640 -0.001 0.000 0.232 255 D C 0.514 176.396 176.300 -0.696 0.000 1.079 255 D CA 0.060 53.709 54.000 -0.585 0.000 0.864 255 D CB 1.436 42.005 40.800 -0.385 0.000 1.048 255 D HN 0.463 nan 8.370 nan 0.000 0.523 256 S N 2.078 117.652 115.700 -0.210 0.000 2.562 256 S HA 0.226 4.696 4.470 -0.001 0.000 0.221 256 S C 1.723 176.317 174.600 -0.011 0.000 0.975 256 S CA 0.518 58.755 58.200 0.060 0.000 0.918 256 S CB 0.072 63.425 63.200 0.255 0.000 0.772 256 S HN 0.742 nan 8.310 nan 0.000 0.531 257 G N 0.767 109.528 108.800 -0.066 0.000 2.284 257 G HA2 0.058 4.017 3.960 -0.001 0.000 0.247 257 G HA3 0.058 4.017 3.960 -0.001 0.000 0.247 257 G C 1.243 176.132 174.900 -0.018 0.000 1.012 257 G CA 0.363 45.437 45.100 -0.044 0.000 0.618 257 G HN 1.866 nan 8.290 nan 0.000 0.521 258 G N 0.102 108.907 108.800 0.009 0.000 2.525 258 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.248 258 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.248 258 G C 0.849 175.758 174.900 0.015 0.000 1.238 258 G CA 0.433 45.543 45.100 0.016 0.000 0.926 258 G HN 0.965 nan 8.290 nan 0.000 0.574 259 I N 1.411 121.987 120.570 0.010 0.000 2.361 259 I HA -0.056 4.114 4.170 -0.001 0.000 0.251 259 I C 2.123 178.243 176.117 0.005 0.000 1.133 259 I CA 1.992 63.297 61.300 0.008 0.000 1.413 259 I CB -1.302 36.702 38.000 0.006 0.000 1.073 259 I HN 0.339 nan 8.210 nan 0.000 0.424 260 S N 2.056 117.755 115.700 -0.002 0.000 4.183 260 S HA 0.224 4.693 4.470 -0.001 0.000 0.195 260 S C 0.501 175.098 174.600 -0.005 0.000 1.421 260 S CA -0.208 57.988 58.200 -0.005 0.000 0.920 260 S CB -0.663 62.528 63.200 -0.014 0.000 1.525 260 S HN 0.203 nan 8.310 nan 0.000 0.447 261 I N 2.088 122.661 120.570 0.005 0.000 2.696 261 I HA 0.100 4.270 4.170 -0.001 0.000 0.284 261 I C 0.398 176.520 176.117 0.008 0.000 1.129 261 I CA -0.341 60.966 61.300 0.012 0.000 1.410 261 I CB 0.551 38.565 38.000 0.024 0.000 1.399 261 I HN 0.263 nan 8.210 nan 0.000 0.579 262 K N 5.474 125.880 120.400 0.009 0.000 2.168 262 K HA 0.414 4.734 4.320 -0.001 0.000 0.258 262 K C -0.048 176.563 176.600 0.019 0.000 1.010 262 K CA -0.584 55.705 56.287 0.004 0.000 0.929 262 K CB 0.791 33.286 32.500 -0.009 0.000 0.998 262 K HN 0.706 nan 8.250 nan 0.000 0.479 263 A N 1.169 123.998 122.820 0.014 0.000 2.448 263 A HA 0.244 4.564 4.320 -0.001 0.000 0.239 263 A C 1.180 178.782 177.584 0.030 0.000 1.080 263 A CA 0.601 52.650 52.037 0.019 0.000 0.779 263 A CB 0.237 19.244 19.000 0.013 0.000 1.026 263 A HN 0.880 nan 8.150 nan 0.000 0.499 264 A N 1.477 124.316 122.820 0.032 0.000 1.930 264 A HA 0.328 4.648 4.320 -0.001 0.000 0.217 264 A C 1.601 179.209 177.584 0.041 0.000 1.175 264 A CA 1.363 53.424 52.037 0.041 0.000 0.627 264 A CB -1.082 17.937 19.000 0.031 0.000 0.815 264 A HN 2.079 nan 8.150 nan 0.000 0.443 265 A N -0.035 122.802 122.820 0.029 0.000 2.537 265 A HA 0.341 4.660 4.320 -0.001 0.000 0.260 265 A C 0.641 178.242 177.584 0.029 0.000 1.082 265 A CA 0.526 52.578 52.037 0.025 0.000 0.765 265 A CB -1.026 17.984 19.000 0.017 0.000 1.019 265 A HN 0.739 nan 8.150 nan 0.000 0.507 266 N N 0.818 119.539 118.700 0.035 0.000 2.708 266 N HA -0.237 4.503 4.740 -0.001 0.000 0.251 266 N C 0.700 176.242 175.510 0.052 0.000 1.123 266 N CA 0.994 54.067 53.050 0.038 0.000 0.739 266 N CB -1.198 37.303 38.487 0.023 0.000 1.113 266 N HN 0.817 nan 8.380 nan 0.000 0.561 267 M N 0.612 120.258 119.600 0.076 0.000 2.374 267 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 267 M C 1.665 178.087 176.300 0.204 0.000 1.067 267 M CA 1.860 57.228 55.300 0.113 0.000 1.103 267 M CB -0.092 32.606 32.600 0.164 0.000 1.402 267 M HN 0.308 nan 8.290 nan 0.000 0.444 268 D N 0.407 120.916 120.400 0.183 0.000 2.221 268 D HA -0.224 4.415 4.640 -0.001 0.000 0.204 268 D C 1.671 178.088 176.300 0.196 0.000 0.982 268 D CA 1.108 55.241 54.000 0.220 0.000 0.857 268 D CB -0.774 40.095 40.800 0.116 0.000 0.934 268 D HN 0.440 nan 8.370 nan 0.000 0.475 269 L N -0.246 121.039 121.223 0.103 0.000 2.353 269 L HA -0.076 4.263 4.340 -0.001 0.000 0.220 269 L C 2.334 179.211 176.870 0.012 0.000 1.133 269 L CA 0.355 55.226 54.840 0.051 0.000 0.798 269 L CB -0.353 41.716 42.059 0.018 0.000 0.922 269 L HN -0.002 nan 8.230 nan 0.000 0.445 270 M N 0.010 119.589 119.600 -0.035 0.000 2.686 270 M HA -0.086 4.394 4.480 -0.001 0.000 0.246 270 M C 2.155 178.342 176.300 -0.188 0.000 1.096 270 M CA 1.021 56.162 55.300 -0.265 0.000 1.076 270 M CB -0.903 31.296 32.600 -0.669 0.000 1.504 270 M HN 0.390 nan 8.290 nan 0.000 0.524 271 R N 0.233 120.828 120.500 0.158 0.000 2.193 271 R HA 0.022 4.362 4.340 -0.001 0.000 0.229 271 R C 1.418 177.751 176.300 0.055 0.000 1.110 271 R CA 1.454 57.685 56.100 0.218 0.000 0.988 271 R CB -0.634 29.791 30.300 0.207 0.000 0.871 271 R HN 0.216 nan 8.270 nan 0.000 0.458 272 A N 1.125 123.946 122.820 0.002 0.000 2.370 272 A HA 0.038 4.358 4.320 -0.001 0.000 0.238 272 A C 0.673 178.219 177.584 -0.063 0.000 1.289 272 A CA 0.096 52.118 52.037 -0.025 0.000 0.885 272 A CB 0.003 18.993 19.000 -0.017 0.000 0.961 272 A HN 0.215 nan 8.150 nan 0.000 0.499 273 D N 0.033 120.374 120.400 -0.097 0.000 2.352 273 D HA -0.009 4.631 4.640 -0.001 0.000 0.232 273 D C 1.169 177.390 176.300 -0.132 0.000 1.055 273 D CA 0.623 54.548 54.000 -0.125 0.000 0.891 273 D CB 0.060 40.754 40.800 -0.177 0.000 0.897 273 D HN 0.487 nan 8.370 nan 0.000 0.529 274 M N -2.928 116.590 119.600 -0.137 0.000 2.475 274 M HA 0.439 4.919 4.480 -0.001 0.000 0.283 274 M C 1.646 177.854 176.300 -0.153 0.000 1.165 274 M CA -0.390 54.780 55.300 -0.217 0.000 0.976 274 M CB 0.012 32.407 32.600 -0.341 0.000 1.428 274 M HN -0.172 nan 8.290 nan 0.000 0.495 275 G N 0.894 109.642 108.800 -0.085 0.000 2.432 275 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.219 275 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.219 275 G C 1.394 176.269 174.900 -0.041 0.000 1.135 275 G CA 0.666 45.740 45.100 -0.042 0.000 0.767 275 G HN 0.617 nan 8.290 nan 0.000 0.550 276 G N 1.193 109.954 108.800 -0.065 0.000 2.421 276 G HA2 0.012 3.972 3.960 -0.001 0.000 0.216 276 G HA3 0.012 3.972 3.960 -0.001 0.000 0.216 276 G C 2.054 176.926 174.900 -0.046 0.000 1.171 276 G CA 1.572 46.637 45.100 -0.058 0.000 0.775 276 G HN 0.614 nan 8.290 nan 0.000 0.543 277 A N 1.107 123.873 122.820 -0.089 0.000 1.898 277 A HA 0.295 4.615 4.320 -0.001 0.000 0.216 277 A C 2.829 180.530 177.584 0.194 0.000 1.181 277 A CA 2.234 54.245 52.037 -0.043 0.000 0.620 277 A CB -0.817 17.972 19.000 -0.353 0.000 0.819 277 A HN 0.802 nan 8.150 nan 0.000 0.442 278 A N -0.098 122.835 122.820 0.189 0.000 1.883 278 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 278 A C 2.488 180.142 177.584 0.117 0.000 1.186 278 A CA 2.813 55.017 52.037 0.278 0.000 0.624 278 A CB -1.483 17.632 19.000 0.191 0.000 0.822 278 A HN 0.759 nan 8.150 nan 0.000 0.444 279 T N -0.460 114.124 114.554 0.050 0.000 2.812 279 T HA -0.116 4.234 4.350 -0.001 0.000 0.264 279 T C 1.783 176.501 174.700 0.029 0.000 1.042 279 T CA 1.532 63.637 62.100 0.010 0.000 1.140 279 T CB -0.822 68.029 68.868 -0.028 0.000 0.870 279 T HN 0.698 nan 8.240 nan 0.000 0.445 280 I N 0.250 120.847 120.570 0.045 0.000 2.315 280 I HA 0.066 4.236 4.170 -0.001 0.000 0.248 280 I C 2.533 178.775 176.117 0.207 0.000 1.117 280 I CA 0.525 61.908 61.300 0.138 0.000 1.404 280 I CB -1.262 36.807 38.000 0.115 0.000 1.071 280 I HN 0.197 nan 8.210 nan 0.000 0.419 281 C N 0.326 119.714 119.300 0.148 0.000 2.446 281 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 281 C C 3.242 178.244 174.990 0.020 0.000 1.275 281 C CA 1.483 60.558 59.018 0.095 0.000 1.727 281 C CB -1.209 26.594 27.740 0.104 0.000 2.010 281 C HN 0.730 nan 8.230 nan 0.000 0.486 282 S N 0.351 116.055 115.700 0.007 0.000 2.383 282 S HA -0.058 4.411 4.470 -0.001 0.000 0.227 282 S C 2.018 176.585 174.600 -0.055 0.000 1.026 282 S CA 1.330 59.501 58.200 -0.048 0.000 0.981 282 S CB -0.265 62.900 63.200 -0.058 0.000 0.818 282 S HN 0.601 nan 8.310 nan 0.000 0.472 283 A N 1.261 124.084 122.820 0.005 0.000 1.933 283 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 283 A C 2.040 179.602 177.584 -0.036 0.000 1.175 283 A CA 1.352 53.396 52.037 0.011 0.000 0.628 283 A CB -0.646 18.462 19.000 0.180 0.000 0.814 283 A HN 0.624 nan 8.150 nan 0.000 0.444 284 I N -0.667 119.892 120.570 -0.018 0.000 2.252 284 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 284 I C 2.332 178.327 176.117 -0.202 0.000 1.102 284 I CA 0.875 62.100 61.300 -0.124 0.000 1.385 284 I CB -0.359 37.596 38.000 -0.076 0.000 1.064 284 I HN 0.137 nan 8.210 nan 0.000 0.414 285 V N 0.484 120.309 119.914 -0.149 0.000 2.282 285 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 285 V C 2.545 178.514 176.094 -0.209 0.000 1.057 285 V CA 2.404 64.603 62.300 -0.169 0.000 1.032 285 V CB -0.685 31.060 31.823 -0.130 0.000 0.645 285 V HN 0.398 nan 8.190 nan 0.000 0.447 286 S N -0.052 115.527 115.700 -0.202 0.000 2.383 286 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 286 S C 2.201 176.644 174.600 -0.262 0.000 1.026 286 S CA 1.266 59.326 58.200 -0.234 0.000 0.981 286 S CB -0.487 62.538 63.200 -0.293 0.000 0.818 286 S HN 0.663 nan 8.310 nan 0.000 0.472 287 A N 1.703 124.354 122.820 -0.281 0.000 1.902 287 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 287 A C 2.358 179.652 177.584 -0.482 0.000 1.181 287 A CA 1.737 53.594 52.037 -0.299 0.000 0.623 287 A CB -1.073 17.756 19.000 -0.284 0.000 0.818 287 A HN 0.518 nan 8.150 nan 0.000 0.443 288 A N -0.374 122.018 122.820 -0.713 0.000 1.902 288 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 288 A C 2.072 179.477 177.584 -0.299 0.000 1.181 288 A CA 1.647 53.179 52.037 -0.840 0.000 0.623 288 A CB -0.363 18.257 19.000 -0.634 0.000 0.818 288 A HN 0.376 nan 8.150 nan 0.000 0.443 289 K N -0.330 119.942 120.400 -0.213 0.000 2.209 289 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 289 K C 1.493 178.054 176.600 -0.064 0.000 1.048 289 K CA 0.862 57.084 56.287 -0.108 0.000 0.940 289 K CB -0.353 32.086 32.500 -0.102 0.000 0.729 289 K HN 0.529 nan 8.250 nan 0.000 0.451 290 L N 0.552 121.727 121.223 -0.080 0.000 2.591 290 L HA -0.023 4.317 4.340 -0.001 0.000 0.228 290 L C -0.036 176.864 176.870 0.051 0.000 1.133 290 L CA -0.093 54.745 54.840 -0.003 0.000 0.880 290 L CB -0.438 41.629 42.059 0.013 0.000 1.033 290 L HN 0.191 nan 8.230 nan 0.000 0.450 291 D N 1.398 121.821 120.400 0.038 0.000 2.810 291 D HA -0.224 4.416 4.640 -0.001 0.000 0.224 291 D C -0.071 176.342 176.300 0.188 0.000 1.222 291 D CA 0.403 54.492 54.000 0.148 0.000 0.698 291 D CB -0.621 40.257 40.800 0.130 0.000 0.961 291 D HN 0.160 nan 8.370 nan 0.000 0.403 292 L N 1.001 122.338 121.223 0.190 0.000 2.453 292 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 292 L C -1.214 175.805 176.870 0.248 0.000 1.182 292 L CA -1.495 53.468 54.840 0.204 0.000 0.858 292 L CB 0.418 42.577 42.059 0.168 0.000 1.120 292 L HN 0.157 nan 8.230 nan 0.000 0.474 293 P HA 0.153 nan 4.420 nan 0.000 0.220 293 P C -0.731 176.611 177.300 0.070 0.000 1.778 293 P CA 0.249 63.399 63.100 0.084 0.000 0.912 293 P CB -0.530 31.197 31.700 0.046 0.000 1.861 294 I N -2.955 117.677 120.570 0.104 0.000 2.865 294 I HA 0.542 4.711 4.170 -0.001 0.000 0.302 294 I C -0.812 175.308 176.117 0.005 0.000 1.140 294 I CA -1.443 59.910 61.300 0.088 0.000 1.021 294 I CB 2.111 40.205 38.000 0.157 0.000 1.233 294 I HN -0.312 nan 8.210 nan 0.000 0.427 295 N N 4.615 123.299 118.700 -0.027 0.000 2.472 295 N HA 0.647 5.386 4.740 -0.001 0.000 0.277 295 N C -0.967 174.509 175.510 -0.057 0.000 1.081 295 N CA -0.101 52.898 53.050 -0.085 0.000 0.973 295 N CB 1.677 40.120 38.487 -0.074 0.000 1.105 295 N HN 0.548 nan 8.380 nan 0.000 0.470 296 I N 1.020 121.565 120.570 -0.041 0.000 2.582 296 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 296 I C -0.590 175.452 176.117 -0.124 0.000 1.066 296 I CA -1.031 60.204 61.300 -0.110 0.000 1.053 296 I CB 2.212 40.143 38.000 -0.114 0.000 1.241 296 I HN -0.067 nan 8.210 nan 0.000 0.421 297 V N 3.672 123.450 119.914 -0.226 0.000 2.555 297 V HA 0.748 4.868 4.120 -0.001 0.000 0.302 297 V C 0.309 176.322 176.094 -0.136 0.000 1.038 297 V CA -0.417 61.738 62.300 -0.242 0.000 0.887 297 V CB 1.926 33.362 31.823 -0.645 0.000 0.991 297 V HN 0.922 nan 8.190 nan 0.000 0.434 298 G N 4.427 113.227 108.800 -0.000 0.000 2.461 298 G HA2 0.746 4.705 3.960 -0.001 0.000 0.323 298 G HA3 0.746 4.705 3.960 -0.001 0.000 0.323 298 G C -1.310 173.660 174.900 0.116 0.000 1.229 298 G CA -0.519 44.629 45.100 0.080 0.000 0.941 298 G HN 0.574 nan 8.290 nan 0.000 0.477 299 L N 1.382 122.678 121.223 0.121 0.000 2.409 299 L HA 0.733 5.073 4.340 -0.001 0.000 0.272 299 L C -0.136 176.656 176.870 -0.130 0.000 0.980 299 L CA -0.993 53.916 54.840 0.115 0.000 0.826 299 L CB 2.417 44.685 42.059 0.350 0.000 1.268 299 L HN 0.653 nan 8.230 nan 0.000 0.407 300 A N 4.507 127.077 122.820 -0.417 0.000 2.569 300 A HA 0.695 5.015 4.320 -0.001 0.000 0.282 300 A C -2.759 174.360 177.584 -0.774 0.000 1.165 300 A CA -1.271 50.498 52.037 -0.447 0.000 0.747 300 A CB 1.048 19.945 19.000 -0.172 0.000 1.215 300 A HN 0.316 nan 8.150 nan 0.000 0.431 301 P HA 0.380 nan 4.420 nan 0.000 0.276 301 P C -0.902 176.064 177.300 -0.557 0.000 1.243 301 P CA 0.203 62.678 63.100 -1.042 0.000 0.768 301 P CB 0.891 31.677 31.700 -1.522 0.000 0.856 302 L N 5.430 126.577 121.223 -0.127 0.000 2.356 302 L HA 0.605 4.945 4.340 -0.001 0.000 0.277 302 L C 0.409 177.415 176.870 0.228 0.000 0.996 302 L CA -0.332 54.496 54.840 -0.020 0.000 0.822 302 L CB 1.647 43.668 42.059 -0.063 0.000 1.256 302 L HN 0.651 nan 8.230 nan 0.000 0.413 303 C N -0.204 119.194 119.300 0.164 0.000 3.295 303 C HA 0.605 5.065 4.460 -0.001 0.000 0.341 303 C C -0.738 174.311 174.990 0.099 0.000 1.418 303 C CA -0.994 58.128 59.018 0.173 0.000 1.240 303 C CB 1.518 29.410 27.740 0.253 0.000 1.562 303 C HN 0.834 nan 8.230 nan 0.000 0.457 304 E N 0.774 121.030 120.200 0.094 0.000 2.250 304 E HA 0.461 4.810 4.350 -0.001 0.000 0.265 304 E C -1.004 175.644 176.600 0.080 0.000 1.033 304 E CA -0.415 56.045 56.400 0.099 0.000 0.888 304 E CB 1.091 30.865 29.700 0.123 0.000 1.151 304 E HN 0.580 nan 8.360 nan 0.000 0.412 305 N N 1.913 120.656 118.700 0.072 0.000 2.569 305 N HA 0.216 4.955 4.740 -0.001 0.000 0.254 305 N C -1.562 173.994 175.510 0.076 0.000 1.004 305 N CA -0.223 52.853 53.050 0.044 0.000 0.904 305 N CB 0.461 38.941 38.487 -0.012 0.000 1.165 305 N HN 0.338 nan 8.380 nan 0.000 0.513 306 M N 2.789 122.433 119.600 0.073 0.000 2.572 306 M HA 0.540 5.019 4.480 -0.001 0.000 0.299 306 M C -2.550 173.781 176.300 0.051 0.000 1.205 306 M CA -2.080 53.271 55.300 0.084 0.000 0.876 306 M CB 2.008 34.657 32.600 0.081 0.000 1.728 306 M HN 0.285 nan 8.290 nan 0.000 0.458 307 P HA 0.488 nan 4.420 nan 0.000 0.288 307 P C -0.971 176.344 177.300 0.026 0.000 1.267 307 P CA -0.137 62.982 63.100 0.032 0.000 0.815 307 P CB 1.391 33.110 31.700 0.032 0.000 0.989 308 S N 0.177 115.888 115.700 0.018 0.000 2.669 308 S HA 0.463 4.933 4.470 -0.001 0.000 0.266 308 S C 0.862 175.468 174.600 0.009 0.000 1.149 308 S CA -0.195 58.013 58.200 0.013 0.000 0.842 308 S CB 0.220 63.428 63.200 0.013 0.000 1.160 308 S HN 0.398 nan 8.310 nan 0.000 0.487 309 G N 0.389 109.194 108.800 0.007 0.000 2.848 309 G HA2 0.143 4.103 3.960 -0.001 0.000 0.208 309 G HA3 0.143 4.103 3.960 -0.001 0.000 0.208 309 G C 0.759 175.662 174.900 0.003 0.000 1.152 309 G CA 0.547 45.650 45.100 0.005 0.000 0.789 309 G HN 0.877 nan 8.290 nan 0.000 0.531 310 K N -0.688 119.715 120.400 0.003 0.000 2.447 310 K HA 0.614 4.934 4.320 -0.001 0.000 0.205 310 K C 0.758 177.359 176.600 0.001 0.000 1.059 310 K CA -0.216 56.072 56.287 0.001 0.000 1.065 310 K CB 0.897 33.396 32.500 -0.002 0.000 0.885 310 K HN 0.078 nan 8.250 nan 0.000 0.545 311 A N 1.702 124.524 122.820 0.005 0.000 2.346 311 A HA 0.183 4.503 4.320 -0.001 0.000 0.252 311 A C -0.121 177.466 177.584 0.004 0.000 1.089 311 A CA -0.509 51.532 52.037 0.006 0.000 0.797 311 A CB 0.034 19.041 19.000 0.011 0.000 1.047 311 A HN 0.304 nan 8.150 nan 0.000 0.494 312 N N 0.731 119.434 118.700 0.004 0.000 2.293 312 N HA 0.026 4.766 4.740 -0.001 0.000 0.253 312 N C -0.424 175.088 175.510 0.003 0.000 1.248 312 N CA 0.908 53.960 53.050 0.004 0.000 0.845 312 N CB 0.103 38.592 38.487 0.003 0.000 1.073 312 N HN 0.478 nan 8.380 nan 0.000 0.464 313 K N 3.204 123.606 120.400 0.004 0.000 2.221 313 K HA 0.408 4.728 4.320 -0.001 0.000 0.258 313 K C -2.411 174.190 176.600 0.003 0.000 0.944 313 K CA -1.705 54.584 56.287 0.003 0.000 0.823 313 K CB 1.517 34.020 32.500 0.004 0.000 1.113 313 K HN 0.273 nan 8.250 nan 0.000 0.431 314 P HA -0.115 nan 4.420 nan 0.000 0.263 314 P C 0.640 177.942 177.300 0.004 0.000 1.175 314 P CA 1.235 64.336 63.100 0.001 0.000 0.761 314 P CB 0.509 32.209 31.700 -0.000 0.000 0.794 315 G N 1.941 110.745 108.800 0.007 0.000 2.241 315 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 315 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 315 G C 0.113 175.021 174.900 0.013 0.000 0.998 315 G CA -0.221 44.885 45.100 0.010 0.000 0.621 315 G HN 0.499 nan 8.290 nan 0.000 0.519 316 D N 0.219 120.626 120.400 0.013 0.000 2.400 316 D HA 0.441 5.081 4.640 -0.001 0.000 0.238 316 D C 0.464 176.778 176.300 0.024 0.000 1.157 316 D CA 0.324 54.333 54.000 0.015 0.000 0.889 316 D CB 1.574 42.382 40.800 0.012 0.000 1.199 316 D HN 0.234 nan 8.370 nan 0.000 0.436 317 V N 2.069 121.998 119.914 0.024 0.000 2.448 317 V HA 0.398 4.518 4.120 -0.001 0.000 0.295 317 V C 0.099 176.214 176.094 0.035 0.000 1.025 317 V CA -0.749 61.572 62.300 0.035 0.000 0.859 317 V CB 1.674 33.515 31.823 0.030 0.000 0.988 317 V HN 0.404 nan 8.190 nan 0.000 0.431 318 V N 2.895 122.839 119.914 0.050 0.000 2.815 318 V HA 0.740 4.860 4.120 -0.001 0.000 0.314 318 V C -0.458 175.671 176.094 0.058 0.000 1.064 318 V CA -1.130 61.198 62.300 0.046 0.000 0.952 318 V CB 1.947 33.798 31.823 0.046 0.000 1.020 318 V HN 0.838 nan 8.190 nan 0.000 0.439 319 R N 2.272 122.799 120.500 0.044 0.000 2.310 319 R HA 0.763 5.103 4.340 -0.001 0.000 0.324 319 R C 0.170 176.503 176.300 0.055 0.000 0.955 319 R CA 0.007 56.138 56.100 0.050 0.000 0.830 319 R CB 1.297 31.613 30.300 0.026 0.000 1.154 319 R HN 1.224 nan 8.270 nan 0.000 0.458 320 A N 3.078 125.953 122.820 0.092 0.000 2.386 320 A HA 0.092 4.412 4.320 -0.001 0.000 0.246 320 A C 1.156 178.784 177.584 0.074 0.000 1.089 320 A CA -0.219 51.872 52.037 0.089 0.000 0.790 320 A CB 0.422 19.524 19.000 0.169 0.000 1.042 320 A HN 1.050 nan 8.150 nan 0.000 0.497 321 R N 0.566 121.099 120.500 0.056 0.000 2.133 321 R HA -0.212 4.128 4.340 -0.001 0.000 0.247 321 R C 1.333 177.655 176.300 0.037 0.000 1.151 321 R CA 2.207 58.324 56.100 0.028 0.000 0.971 321 R CB -0.300 30.016 30.300 0.027 0.000 0.866 321 R HN 0.927 nan 8.270 nan 0.000 0.447 322 N N -0.597 118.153 118.700 0.082 0.000 2.521 322 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 322 N C 0.962 176.480 175.510 0.013 0.000 1.146 322 N CA 1.134 54.208 53.050 0.039 0.000 0.893 322 N CB 0.368 38.875 38.487 0.033 0.000 0.975 322 N HN 0.421 nan 8.380 nan 0.000 0.451 323 G N -0.325 108.495 108.800 0.033 0.000 2.176 323 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 323 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 323 G C -0.182 174.728 174.900 0.016 0.000 0.979 323 G CA 0.137 45.244 45.100 0.012 0.000 0.641 323 G HN 0.465 nan 8.290 nan 0.000 0.530 324 K N 1.802 122.227 120.400 0.040 0.000 2.326 324 K HA 0.441 4.760 4.320 -0.001 0.000 0.275 324 K C 0.829 177.481 176.600 0.087 0.000 1.018 324 K CA 0.578 56.878 56.287 0.021 0.000 0.962 324 K CB 0.667 33.133 32.500 -0.057 0.000 0.953 324 K HN 0.390 nan 8.250 nan 0.000 0.475 325 T N -0.103 114.482 114.554 0.052 0.000 2.909 325 T HA 0.562 4.911 4.350 -0.001 0.000 0.286 325 T C 0.208 174.974 174.700 0.109 0.000 1.002 325 T CA -0.786 61.357 62.100 0.072 0.000 1.074 325 T CB 0.606 69.498 68.868 0.040 0.000 0.984 325 T HN 0.355 nan 8.240 nan 0.000 0.495 326 I N 1.878 122.531 120.570 0.137 0.000 2.466 326 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 326 I C -0.046 176.153 176.117 0.137 0.000 1.026 326 I CA -0.853 60.566 61.300 0.200 0.000 1.078 326 I CB 2.280 40.456 38.000 0.293 0.000 1.249 326 I HN 0.679 nan 8.210 nan 0.000 0.429 327 Q N 5.675 125.553 119.800 0.129 0.000 2.322 327 Q HA 0.344 4.684 4.340 -0.001 0.000 0.256 327 Q C -1.145 174.897 176.000 0.070 0.000 0.960 327 Q CA -0.526 55.325 55.803 0.079 0.000 0.934 327 Q CB 1.367 30.140 28.738 0.059 0.000 1.200 327 Q HN 0.552 nan 8.270 nan 0.000 0.435 328 V N 5.774 125.714 119.914 0.043 0.000 2.223 328 V HA 0.011 4.130 4.120 -0.001 0.000 0.249 328 V C 0.195 176.290 176.094 0.002 0.000 1.233 328 V CA -0.068 62.241 62.300 0.015 0.000 1.131 328 V CB 0.452 32.281 31.823 0.010 0.000 1.298 328 V HN 0.836 nan 8.190 nan 0.000 0.498 329 D N 1.946 122.345 120.400 -0.002 0.000 2.277 329 D HA -0.013 4.627 4.640 -0.001 0.000 0.208 329 D C 0.879 177.170 176.300 -0.015 0.000 0.962 329 D CA 1.015 55.012 54.000 -0.005 0.000 0.865 329 D CB 0.222 41.020 40.800 -0.003 0.000 0.939 329 D HN 0.497 nan 8.370 nan 0.000 0.510 330 N N -0.465 118.216 118.700 -0.031 0.000 2.480 330 N HA 0.010 4.749 4.740 -0.001 0.000 0.289 330 N C 0.492 175.974 175.510 -0.047 0.000 1.073 330 N CA 0.055 53.084 53.050 -0.036 0.000 0.885 330 N CB 1.580 40.042 38.487 -0.042 0.000 1.421 330 N HN -0.150 nan 8.380 nan 0.000 0.503 331 T N -0.761 113.773 114.554 -0.034 0.000 3.113 331 T HA -0.045 4.305 4.350 -0.001 0.000 0.263 331 T C 0.865 175.537 174.700 -0.046 0.000 1.143 331 T CA 0.727 62.807 62.100 -0.034 0.000 1.090 331 T CB 0.101 68.959 68.868 -0.017 0.000 0.922 331 T HN 0.320 nan 8.240 nan 0.000 0.521 332 D N 1.336 121.704 120.400 -0.053 0.000 2.339 332 D HA 0.273 4.913 4.640 -0.001 0.000 0.217 332 D C 1.160 177.407 176.300 -0.087 0.000 1.050 332 D CA 0.024 53.985 54.000 -0.065 0.000 0.856 332 D CB -0.193 40.573 40.800 -0.056 0.000 0.922 332 D HN 0.521 nan 8.370 nan 0.000 0.518 333 A N 1.178 123.936 122.820 -0.103 0.000 3.197 333 A HA 0.129 4.449 4.320 -0.001 0.000 0.263 333 A C 1.446 178.926 177.584 -0.173 0.000 1.524 333 A CA -0.303 51.644 52.037 -0.151 0.000 1.176 333 A CB -0.310 18.579 19.000 -0.185 0.000 1.096 333 A HN 0.191 nan 8.150 nan 0.000 0.655 334 E N 0.096 120.221 120.200 -0.125 0.000 2.250 334 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 334 E C 1.543 178.079 176.600 -0.107 0.000 0.986 334 E CA 1.200 57.541 56.400 -0.098 0.000 0.849 334 E CB -0.844 28.823 29.700 -0.056 0.000 0.797 334 E HN 0.372 nan 8.360 nan 0.000 0.482 335 G N 2.817 111.544 108.800 -0.121 0.000 2.440 335 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.218 335 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.218 335 G C 1.890 176.710 174.900 -0.133 0.000 1.154 335 G CA 1.361 46.392 45.100 -0.115 0.000 0.767 335 G HN 0.466 nan 8.290 nan 0.000 0.552 336 R N 0.262 120.638 120.500 -0.206 0.000 2.148 336 R HA 0.156 4.495 4.340 -0.001 0.000 0.227 336 R C 2.259 178.455 176.300 -0.172 0.000 1.103 336 R CA 0.908 56.863 56.100 -0.241 0.000 0.983 336 R CB -0.593 29.374 30.300 -0.554 0.000 0.874 336 R HN 0.383 nan 8.270 nan 0.000 0.451 337 L N 1.645 122.756 121.223 -0.186 0.000 2.027 337 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 337 L C 2.812 179.660 176.870 -0.037 0.000 1.074 337 L CA 1.512 56.307 54.840 -0.073 0.000 0.745 337 L CB -0.635 41.401 42.059 -0.038 0.000 0.898 337 L HN 0.303 nan 8.230 nan 0.000 0.433 338 I N -2.202 118.345 120.570 -0.039 0.000 2.439 338 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 338 I C 2.276 178.323 176.117 -0.118 0.000 1.139 338 I CA 1.244 62.505 61.300 -0.065 0.000 1.438 338 I CB -0.241 37.654 38.000 -0.177 0.000 1.085 338 I HN 0.131 nan 8.210 nan 0.000 0.427 339 L N 1.628 122.793 121.223 -0.096 0.000 2.141 339 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 339 L C 3.127 179.963 176.870 -0.056 0.000 1.094 339 L CA 1.114 55.925 54.840 -0.047 0.000 0.763 339 L CB -0.773 41.278 42.059 -0.014 0.000 0.908 339 L HN 0.367 nan 8.230 nan 0.000 0.437 340 A N 0.203 122.904 122.820 -0.197 0.000 1.892 340 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 340 A C 1.971 179.418 177.584 -0.229 0.000 1.188 340 A CA 2.294 53.984 52.037 -0.580 0.000 0.631 340 A CB -0.535 17.688 19.000 -1.295 0.000 0.822 340 A HN 0.351 nan 8.150 nan 0.000 0.447 341 D N -0.460 119.895 120.400 -0.075 0.000 2.123 341 D HA 0.048 4.688 4.640 -0.001 0.000 0.200 341 D C 2.291 178.722 176.300 0.217 0.000 0.976 341 D CA 1.423 55.473 54.000 0.085 0.000 0.831 341 D CB -0.453 40.439 40.800 0.153 0.000 0.974 341 D HN 0.403 nan 8.370 nan 0.000 0.469 342 A N 0.722 123.699 122.820 0.262 0.000 1.902 342 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 342 A C 2.386 180.208 177.584 0.397 0.000 1.181 342 A CA 0.866 53.177 52.037 0.457 0.000 0.623 342 A CB -0.765 18.412 19.000 0.295 0.000 0.818 342 A HN 0.194 nan 8.150 nan 0.000 0.443 343 L N -0.930 120.447 121.223 0.257 0.000 2.046 343 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 343 L C 2.853 179.949 176.870 0.378 0.000 1.077 343 L CA 1.427 56.426 54.840 0.266 0.000 0.747 343 L CB -0.657 41.499 42.059 0.161 0.000 0.896 343 L HN 0.685 nan 8.230 nan 0.000 0.432 344 C N -0.751 118.724 119.300 0.292 0.000 2.413 344 C HA -0.275 4.185 4.460 -0.001 0.000 0.276 344 C C 2.845 178.039 174.990 0.339 0.000 1.236 344 C CA 0.841 60.004 59.018 0.242 0.000 1.735 344 C CB -0.774 27.070 27.740 0.173 0.000 2.031 344 C HN 0.606 nan 8.230 nan 0.000 0.474 345 Y N 2.078 122.513 120.300 0.225 0.000 2.274 345 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 345 Y C 2.399 178.534 175.900 0.392 0.000 1.145 345 Y CA 1.535 59.778 58.100 0.238 0.000 1.203 345 Y CB -0.803 37.791 38.460 0.223 0.000 0.984 345 Y HN 0.385 nan 8.280 nan 0.000 0.533 346 A N -0.447 122.626 122.820 0.422 0.000 1.948 346 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 346 A C 1.783 179.518 177.584 0.251 0.000 1.177 346 A CA 2.158 54.398 52.037 0.338 0.000 0.636 346 A CB -1.138 17.987 19.000 0.209 0.000 0.815 346 A HN 0.678 nan 8.150 nan 0.000 0.449 347 H N -0.156 119.000 119.070 0.144 0.000 2.491 347 H HA -0.050 4.506 4.556 -0.001 0.000 0.290 347 H C 2.437 177.782 175.328 0.028 0.000 1.050 347 H CA 1.760 57.874 56.048 0.110 0.000 1.309 347 H CB -0.380 29.434 29.762 0.087 0.000 1.392 347 H HN 0.686 nan 8.280 nan 0.000 0.554 348 T N -2.054 112.493 114.554 -0.011 0.000 3.007 348 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 348 T C 1.314 175.769 174.700 -0.407 0.000 1.107 348 T CA 0.709 62.651 62.100 -0.263 0.000 1.118 348 T CB -0.516 68.070 68.868 -0.470 0.000 0.889 348 T HN 0.208 nan 8.240 nan 0.000 0.506 349 F N 1.695 121.583 119.950 -0.104 0.000 2.797 349 F HA 0.324 4.851 4.527 -0.001 0.000 0.302 349 F C 0.678 176.457 175.800 -0.035 0.000 1.130 349 F CA -0.801 57.144 58.000 -0.090 0.000 1.387 349 F CB -0.750 38.178 39.000 -0.119 0.000 1.107 349 F HN 0.053 nan 8.300 nan 0.000 0.577 350 N N 0.999 119.762 118.700 0.105 0.000 2.691 350 N HA -0.167 4.573 4.740 -0.001 0.000 0.277 350 N C -2.546 173.056 175.510 0.153 0.000 1.029 350 N CA 0.386 53.509 53.050 0.122 0.000 0.798 350 N CB -1.181 37.351 38.487 0.075 0.000 0.922 350 N HN 0.205 nan 8.380 nan 0.000 0.562 351 P HA 0.071 nan 4.420 nan 0.000 0.274 351 P C 0.713 178.148 177.300 0.225 0.000 1.246 351 P CA -0.261 62.909 63.100 0.116 0.000 0.795 351 P CB 1.174 32.858 31.700 -0.026 0.000 1.006 352 K N -0.113 120.385 120.400 0.163 0.000 2.116 352 K HA 0.093 4.413 4.320 -0.001 0.000 0.203 352 K C 0.852 177.626 176.600 0.290 0.000 1.052 352 K CA 1.094 57.521 56.287 0.234 0.000 0.952 352 K CB -0.110 32.517 32.500 0.211 0.000 0.729 352 K HN 0.455 nan 8.250 nan 0.000 0.446 353 V N -1.565 118.411 119.914 0.104 0.000 3.049 353 V HA 0.541 4.661 4.120 -0.001 0.000 0.309 353 V C -1.183 174.845 176.094 -0.111 0.000 1.148 353 V CA -1.127 61.216 62.300 0.072 0.000 0.990 353 V CB 2.122 34.100 31.823 0.257 0.000 1.039 353 V HN -0.023 nan 8.190 nan 0.000 0.430 354 I N 3.880 124.386 120.570 -0.108 0.000 2.418 354 I HA 0.557 4.727 4.170 -0.001 0.000 0.287 354 I C -0.893 175.349 176.117 0.209 0.000 1.008 354 I CA -0.431 60.891 61.300 0.037 0.000 1.104 354 I CB 1.905 39.890 38.000 -0.024 0.000 1.264 354 I HN 0.532 nan 8.210 nan 0.000 0.438 355 I N 6.969 127.647 120.570 0.180 0.000 2.418 355 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 355 I C -0.465 175.641 176.117 -0.019 0.000 1.008 355 I CA -0.571 60.710 61.300 -0.031 0.000 1.104 355 I CB 1.624 39.419 38.000 -0.341 0.000 1.264 355 I HN 0.630 nan 8.210 nan 0.000 0.438 356 N N 5.793 124.534 118.700 0.069 0.000 2.404 356 N HA 0.814 5.554 4.740 -0.001 0.000 0.297 356 N C -1.332 174.187 175.510 0.015 0.000 1.163 356 N CA -0.581 52.531 53.050 0.103 0.000 0.864 356 N CB 2.917 41.574 38.487 0.283 0.000 1.247 356 N HN 0.551 nan 8.380 nan 0.000 0.510 357 A N 0.037 122.853 122.820 -0.006 0.000 2.414 357 A HA 0.867 5.187 4.320 -0.001 0.000 0.306 357 A C -1.300 176.293 177.584 0.015 0.000 1.054 357 A CA -0.585 51.431 52.037 -0.035 0.000 0.724 357 A CB 1.617 20.549 19.000 -0.113 0.000 1.267 357 A HN 1.079 nan 8.150 nan 0.000 0.418 358 A N 0.685 123.524 122.820 0.030 0.000 2.577 358 A HA 0.671 4.990 4.320 -0.001 0.000 0.297 358 A C -0.159 177.431 177.584 0.012 0.000 1.060 358 A CA 0.118 52.172 52.037 0.029 0.000 0.697 358 A CB 0.635 19.688 19.000 0.089 0.000 1.281 358 A HN 1.744 nan 8.150 nan 0.000 0.402 359 T N 1.186 115.726 114.554 -0.024 0.000 4.104 359 T HA 0.298 4.648 4.350 -0.001 0.000 0.285 359 T C 0.750 175.435 174.700 -0.026 0.000 1.346 359 T CA 0.017 62.098 62.100 -0.031 0.000 1.158 359 T CB -0.375 68.461 68.868 -0.054 0.000 1.290 359 T HN 0.594 nan 8.240 nan 0.000 0.975 360 L N 2.438 123.667 121.223 0.010 0.000 2.168 360 L HA 0.306 4.646 4.340 -0.001 0.000 0.203 360 L C 1.086 177.945 176.870 -0.019 0.000 1.078 360 L CA 1.135 55.980 54.840 0.009 0.000 0.780 360 L CB 0.099 42.212 42.059 0.089 0.000 0.939 360 L HN 0.817 nan 8.230 nan 0.000 0.451 361 T N -5.154 109.398 114.554 -0.003 0.000 2.912 361 T HA 0.505 4.855 4.350 -0.001 0.000 0.299 361 T C 0.877 175.569 174.700 -0.013 0.000 1.052 361 T CA -0.324 61.768 62.100 -0.014 0.000 0.996 361 T CB 1.306 70.173 68.868 -0.002 0.000 1.070 361 T HN 0.060 nan 8.240 nan 0.000 0.465 362 G N 0.725 109.513 108.800 -0.020 0.000 2.448 362 G HA2 0.068 4.027 3.960 -0.001 0.000 0.219 362 G HA3 0.068 4.027 3.960 -0.001 0.000 0.219 362 G C 1.593 176.489 174.900 -0.007 0.000 1.127 362 G CA 0.715 45.805 45.100 -0.016 0.000 0.766 362 G HN 1.171 nan 8.290 nan 0.000 0.552 363 A N 0.297 123.117 122.820 0.000 0.000 1.972 363 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 363 A C 2.264 179.855 177.584 0.012 0.000 1.169 363 A CA 2.058 54.101 52.037 0.009 0.000 0.635 363 A CB -0.309 18.701 19.000 0.017 0.000 0.810 363 A HN 0.385 nan 8.150 nan 0.000 0.446 364 M N 0.075 119.687 119.600 0.020 0.000 2.159 364 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 364 M C 1.534 177.830 176.300 -0.007 0.000 1.063 364 M CA 2.257 57.571 55.300 0.023 0.000 1.110 364 M CB -0.460 32.165 32.600 0.043 0.000 1.374 364 M HN 0.463 nan 8.290 nan 0.000 0.411 365 D N -0.452 119.940 120.400 -0.012 0.000 2.117 365 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 365 D C 1.763 178.046 176.300 -0.029 0.000 0.982 365 D CA 1.265 55.251 54.000 -0.023 0.000 0.828 365 D CB 0.017 40.804 40.800 -0.021 0.000 0.967 365 D HN 0.346 nan 8.370 nan 0.000 0.464 366 I N 0.812 121.369 120.570 -0.021 0.000 2.315 366 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 366 I C 2.398 178.494 176.117 -0.035 0.000 1.117 366 I CA 0.981 62.267 61.300 -0.024 0.000 1.404 366 I CB -1.451 36.542 38.000 -0.012 0.000 1.071 366 I HN 0.064 nan 8.210 nan 0.000 0.419 367 A N 0.643 123.443 122.820 -0.034 0.000 1.841 367 A HA -0.051 4.269 4.320 -0.001 0.000 0.214 367 A C 2.125 179.651 177.584 -0.096 0.000 1.195 367 A CA 1.353 53.358 52.037 -0.053 0.000 0.611 367 A CB -0.420 18.559 19.000 -0.034 0.000 0.835 367 A HN 0.433 nan 8.150 nan 0.000 0.443 368 L N -2.424 118.740 121.223 -0.098 0.000 3.086 368 L HA 0.355 4.694 4.340 -0.001 0.000 0.274 368 L C 1.333 178.135 176.870 -0.112 0.000 1.184 368 L CA 0.072 54.823 54.840 -0.148 0.000 1.002 368 L CB 0.033 41.992 42.059 -0.166 0.000 1.383 368 L HN 0.668 nan 8.230 nan 0.000 0.582 369 G N 1.819 110.574 108.800 -0.075 0.000 2.582 369 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.288 369 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.288 369 G C 0.627 175.496 174.900 -0.052 0.000 1.247 369 G CA 0.454 45.519 45.100 -0.059 0.000 0.972 369 G HN 0.422 nan 8.290 nan 0.000 0.557 370 S N 0.221 115.892 115.700 -0.047 0.000 2.597 370 S HA 0.446 4.916 4.470 -0.001 0.000 0.224 370 S C 2.004 176.584 174.600 -0.033 0.000 0.955 370 S CA 0.930 59.110 58.200 -0.033 0.000 0.933 370 S CB 0.704 63.887 63.200 -0.028 0.000 0.788 370 S HN 1.801 nan 8.310 nan 0.000 0.488 371 G N 1.064 109.826 108.800 -0.062 0.000 2.403 371 G HA2 0.461 4.421 3.960 -0.001 0.000 0.216 371 G HA3 0.461 4.421 3.960 -0.001 0.000 0.216 371 G C 0.383 175.262 174.900 -0.036 0.000 1.154 371 G CA 0.508 45.562 45.100 -0.077 0.000 0.784 371 G HN 1.019 nan 8.290 nan 0.000 0.538 372 A N -1.715 121.093 122.820 -0.020 0.000 2.605 372 A HA 0.611 4.931 4.320 -0.001 0.000 0.294 372 A C -0.502 177.112 177.584 0.049 0.000 1.062 372 A CA -0.478 51.593 52.037 0.056 0.000 0.682 372 A CB 0.514 19.602 19.000 0.147 0.000 1.278 372 A HN 0.030 nan 8.150 nan 0.000 0.410 373 T N 1.520 116.113 114.554 0.065 0.000 2.870 373 T HA 0.467 4.817 4.350 -0.001 0.000 0.300 373 T C 0.821 175.543 174.700 0.036 0.000 0.989 373 T CA 0.955 63.070 62.100 0.025 0.000 1.139 373 T CB 0.802 69.673 68.868 0.005 0.000 0.920 373 T HN 1.163 nan 8.240 nan 0.000 0.537 374 G N 1.993 110.778 108.800 -0.025 0.000 2.355 374 G HA2 0.478 4.437 3.960 -0.001 0.000 0.276 374 G HA3 0.478 4.437 3.960 -0.001 0.000 0.276 374 G C -0.611 174.170 174.900 -0.199 0.000 1.198 374 G CA -0.385 44.650 45.100 -0.110 0.000 0.876 374 G HN 0.644 nan 8.290 nan 0.000 0.478 375 V N 3.265 123.011 119.914 -0.281 0.000 2.378 375 V HA 0.414 4.533 4.120 -0.001 0.000 0.288 375 V C -0.828 174.992 176.094 -0.456 0.000 1.016 375 V CA -0.633 61.522 62.300 -0.241 0.000 0.840 375 V CB 0.989 32.833 31.823 0.034 0.000 0.994 375 V HN 0.582 nan 8.190 nan 0.000 0.431 376 F N 2.896 122.666 119.950 -0.299 0.000 2.411 376 F HA 0.688 5.215 4.527 -0.001 0.000 0.352 376 F C 0.462 176.025 175.800 -0.396 0.000 1.123 376 F CA -0.233 57.594 58.000 -0.288 0.000 1.044 376 F CB 2.062 40.954 39.000 -0.180 0.000 1.135 376 F HN 0.438 nan 8.300 nan 0.000 0.461 377 T N 1.935 116.417 114.554 -0.121 0.000 2.956 377 T HA 0.205 4.555 4.350 -0.001 0.000 0.312 377 T C 0.216 174.957 174.700 0.069 0.000 1.151 377 T CA -0.867 61.166 62.100 -0.112 0.000 1.024 377 T CB 0.808 69.650 68.868 -0.042 0.000 1.140 377 T HN 0.601 nan 8.240 nan 0.000 0.473 378 N N 2.042 120.862 118.700 0.199 0.000 2.383 378 N HA 0.121 4.861 4.740 -0.001 0.000 0.192 378 N C 0.072 175.726 175.510 0.241 0.000 1.141 378 N CA -0.187 53.021 53.050 0.264 0.000 0.851 378 N CB 0.442 39.150 38.487 0.369 0.000 0.976 378 N HN 0.300 nan 8.380 nan 0.000 0.465 379 S N -0.872 114.973 115.700 0.243 0.000 2.707 379 S HA 0.392 4.861 4.470 -0.001 0.000 0.312 379 S C 0.312 175.090 174.600 0.298 0.000 1.116 379 S CA -0.677 57.699 58.200 0.293 0.000 1.078 379 S CB 0.930 64.365 63.200 0.391 0.000 0.997 379 S HN 0.127 nan 8.310 nan 0.000 0.477 380 S N 3.644 119.508 115.700 0.273 0.000 2.402 380 S HA -0.052 4.418 4.470 -0.001 0.000 0.229 380 S C 1.256 176.043 174.600 0.311 0.000 1.021 380 S CA 0.948 59.316 58.200 0.280 0.000 0.974 380 S CB -0.381 62.941 63.200 0.204 0.000 0.800 380 S HN 0.932 nan 8.310 nan 0.000 0.484 381 W N 2.271 123.670 121.300 0.165 0.000 2.317 381 W HA -0.187 4.473 4.660 -0.000 0.000 0.318 381 W C 1.814 178.438 176.519 0.175 0.000 1.227 381 W CA 1.152 58.590 57.345 0.156 0.000 1.269 381 W CB -0.606 28.947 29.460 0.155 0.000 1.155 381 W HN 0.254 nan 8.180 nan 0.000 0.484 382 L N 1.020 122.420 121.223 0.294 0.000 2.027 382 L HA -0.138 4.202 4.340 -0.001 0.000 0.206 382 L C 2.317 179.137 176.870 -0.084 0.000 1.074 382 L CA 2.432 57.292 54.840 0.033 0.000 0.745 382 L CB -1.773 40.474 42.059 0.314 0.000 0.898 382 L HN 0.483 nan 8.230 nan 0.000 0.433 383 W N 0.505 121.755 121.300 -0.085 0.000 2.304 383 W HA -0.379 4.281 4.660 -0.001 0.000 0.315 383 W C 2.194 178.658 176.519 -0.091 0.000 1.233 383 W CA 1.986 59.257 57.345 -0.123 0.000 1.261 383 W CB -0.507 28.869 29.460 -0.140 0.000 1.150 383 W HN 0.437 nan 8.180 nan 0.000 0.494 384 N N 0.691 119.136 118.700 -0.424 0.000 2.120 384 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 384 N C 1.802 177.074 175.510 -0.397 0.000 1.024 384 N CA 2.057 54.818 53.050 -0.482 0.000 0.852 384 N CB -0.385 37.994 38.487 -0.180 0.000 1.003 384 N HN -0.117 nan 8.380 nan 0.000 0.424 385 K N 0.464 120.619 120.400 -0.409 0.000 2.057 385 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 385 K C 2.050 178.581 176.600 -0.114 0.000 1.049 385 K CA 0.849 56.985 56.287 -0.252 0.000 0.931 385 K CB -0.709 31.633 32.500 -0.264 0.000 0.714 385 K HN 0.322 nan 8.250 nan 0.000 0.440 386 L N -0.332 120.740 121.223 -0.251 0.000 2.056 386 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 386 L C 2.419 179.104 176.870 -0.309 0.000 1.078 386 L CA 0.892 55.576 54.840 -0.260 0.000 0.749 386 L CB -0.462 41.392 42.059 -0.341 0.000 0.901 386 L HN -0.004 nan 8.230 nan 0.000 0.433 387 F N 1.239 120.713 119.950 -0.794 0.000 2.095 387 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 387 F C 2.404 177.991 175.800 -0.356 0.000 1.104 387 F CA 1.817 59.349 58.000 -0.781 0.000 1.232 387 F CB -0.226 37.987 39.000 -1.312 0.000 0.987 387 F HN 0.061 nan 8.300 nan 0.000 0.475 388 E N 0.131 120.108 120.200 -0.373 0.000 2.051 388 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 388 E C 2.395 178.868 176.600 -0.212 0.000 0.991 388 E CA 1.086 57.300 56.400 -0.310 0.000 0.799 388 E CB -0.498 29.115 29.700 -0.144 0.000 0.748 388 E HN 0.492 nan 8.360 nan 0.000 0.449 389 A N 1.407 124.161 122.820 -0.110 0.000 1.908 389 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 389 A C 2.332 179.893 177.584 -0.038 0.000 1.181 389 A CA 2.171 54.207 52.037 -0.002 0.000 0.627 389 A CB -0.790 18.278 19.000 0.113 0.000 0.818 389 A HN 0.357 nan 8.150 nan 0.000 0.445 390 S N -0.077 115.553 115.700 -0.115 0.000 2.402 390 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 390 S C 1.863 176.426 174.600 -0.062 0.000 1.021 390 S CA 1.261 59.418 58.200 -0.071 0.000 0.974 390 S CB -0.765 62.393 63.200 -0.070 0.000 0.800 390 S HN 0.497 nan 8.310 nan 0.000 0.484 391 I N 1.644 122.095 120.570 -0.198 0.000 2.163 391 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 391 I C 2.946 179.079 176.117 0.028 0.000 1.085 391 I CA 1.981 63.220 61.300 -0.102 0.000 1.347 391 I CB -0.469 37.389 38.000 -0.237 0.000 1.044 391 I HN 0.391 nan 8.210 nan 0.000 0.408 392 E N 1.087 121.273 120.200 -0.022 0.000 2.047 392 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 392 E C 2.120 178.686 176.600 -0.057 0.000 0.987 392 E CA 2.346 58.721 56.400 -0.042 0.000 0.799 392 E CB -0.189 29.476 29.700 -0.057 0.000 0.752 392 E HN 0.529 nan 8.360 nan 0.000 0.449 393 T N -3.610 110.940 114.554 -0.007 0.000 3.023 393 T HA 0.143 4.493 4.350 -0.001 0.000 0.266 393 T C 1.725 176.453 174.700 0.047 0.000 1.093 393 T CA 0.954 63.060 62.100 0.010 0.000 1.129 393 T CB -0.215 68.705 68.868 0.087 0.000 0.899 393 T HN 0.429 nan 8.240 nan 0.000 0.491 394 G N 1.175 110.044 108.800 0.116 0.000 2.179 394 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 394 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 394 G C -0.056 175.044 174.900 0.333 0.000 0.977 394 G CA 0.205 45.455 45.100 0.249 0.000 0.641 394 G HN 0.669 nan 8.290 nan 0.000 0.533 395 D N 1.085 121.614 120.400 0.214 0.000 2.500 395 D HA 0.370 5.010 4.640 -0.001 0.000 0.219 395 D C 1.044 177.434 176.300 0.150 0.000 1.137 395 D CA -0.383 53.725 54.000 0.180 0.000 0.946 395 D CB 0.003 40.883 40.800 0.133 0.000 1.022 395 D HN 0.426 nan 8.370 nan 0.000 0.518 396 R N 0.799 121.410 120.500 0.186 0.000 2.641 396 R HA 0.369 4.709 4.340 -0.001 0.000 0.269 396 R C 0.232 176.640 176.300 0.180 0.000 1.074 396 R CA -0.480 55.727 56.100 0.180 0.000 1.133 396 R CB 1.169 31.578 30.300 0.181 0.000 1.029 396 R HN 0.214 nan 8.270 nan 0.000 0.488 397 V N -1.258 118.803 119.914 0.244 0.000 2.960 397 V HA 0.656 4.776 4.120 -0.001 0.000 0.315 397 V C -0.931 175.510 176.094 0.578 0.000 1.087 397 V CA -1.030 61.455 62.300 0.308 0.000 0.982 397 V CB 2.564 34.513 31.823 0.211 0.000 1.039 397 V HN 0.816 nan 8.190 nan 0.000 0.437 398 W N 2.972 124.428 121.300 0.260 0.000 3.211 398 W HA 0.537 5.196 4.660 -0.000 0.000 0.335 398 W C -0.690 175.665 176.519 -0.274 0.000 1.113 398 W CA -0.579 56.820 57.345 0.090 0.000 1.235 398 W CB 2.359 31.792 29.460 -0.046 0.000 1.365 398 W HN 0.875 nan 8.180 nan 0.000 0.476 399 R N 4.788 124.557 120.500 -1.217 0.000 2.490 399 R HA 0.447 4.786 4.340 -0.001 0.000 0.280 399 R C -0.190 175.598 176.300 -0.854 0.000 1.077 399 R CA 0.147 55.469 56.100 -1.298 0.000 1.065 399 R CB 0.853 29.939 30.300 -2.024 0.000 1.003 399 R HN 0.371 nan 8.270 nan 0.000 0.470 400 M N 4.281 123.322 119.600 -0.931 0.000 2.591 400 M HA 0.429 4.909 4.480 -0.001 0.000 0.306 400 M C -2.422 173.337 176.300 -0.901 0.000 1.190 400 M CA -2.605 52.096 55.300 -0.997 0.000 0.889 400 M CB 1.944 33.563 32.600 -1.634 0.000 1.728 400 M HN 0.501 nan 8.290 nan 0.000 0.458 401 P HA 0.385 nan 4.420 nan 0.000 0.285 401 P C -1.128 176.100 177.300 -0.121 0.000 1.259 401 P CA -0.331 62.444 63.100 -0.541 0.000 0.794 401 P CB 0.792 31.854 31.700 -1.063 0.000 0.940 402 L N 4.341 125.550 121.223 -0.024 0.000 2.297 402 L HA 0.411 4.750 4.340 -0.001 0.000 0.277 402 L C -0.449 176.656 176.870 0.391 0.000 1.040 402 L CA -0.435 54.552 54.840 0.246 0.000 0.867 402 L CB -0.137 42.097 42.059 0.293 0.000 1.244 402 L HN 0.237 nan 8.230 nan 0.000 0.433 403 F N 0.959 121.157 119.950 0.413 0.000 2.563 403 F HA 0.275 4.802 4.527 -0.000 0.000 0.316 403 F C 1.251 177.189 175.800 0.230 0.000 1.076 403 F CA -1.220 56.933 58.000 0.255 0.000 0.921 403 F CB 1.585 40.667 39.000 0.136 0.000 1.209 403 F HN 0.362 nan 8.300 nan 0.000 0.462 404 E N 0.986 121.378 120.200 0.320 0.000 2.265 404 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 404 E C 1.818 178.523 176.600 0.175 0.000 0.996 404 E CA 1.356 57.876 56.400 0.200 0.000 0.832 404 E CB -0.364 29.400 29.700 0.107 0.000 0.756 404 E HN 0.892 nan 8.360 nan 0.000 0.491 405 H N -0.982 118.094 119.070 0.010 0.000 2.321 405 H HA -0.220 4.335 4.556 -0.001 0.000 0.295 405 H C 1.496 176.760 175.328 -0.107 0.000 1.102 405 H CA 2.548 58.515 56.048 -0.134 0.000 1.266 405 H CB -0.132 29.441 29.762 -0.314 0.000 1.363 405 H HN 0.190 nan 8.280 nan 0.000 0.492 406 Y N -0.351 120.214 120.300 0.441 0.000 2.286 406 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 406 Y C 2.935 178.942 175.900 0.179 0.000 1.124 406 Y CA 1.195 59.480 58.100 0.308 0.000 1.178 406 Y CB -0.712 37.909 38.460 0.269 0.000 1.010 406 Y HN 0.204 nan 8.280 nan 0.000 0.536 407 T N 0.347 115.082 114.554 0.302 0.000 2.699 407 T HA -0.278 4.072 4.350 -0.001 0.000 0.268 407 T C 1.995 176.757 174.700 0.103 0.000 1.036 407 T CA 1.784 63.988 62.100 0.174 0.000 1.147 407 T CB -0.309 68.640 68.868 0.134 0.000 0.862 407 T HN 0.272 nan 8.240 nan 0.000 0.446 408 R N 0.906 121.451 120.500 0.075 0.000 2.119 408 R HA -0.164 4.176 4.340 -0.001 0.000 0.246 408 R C 2.326 178.632 176.300 0.011 0.000 1.146 408 R CA 1.714 57.824 56.100 0.018 0.000 0.962 408 R CB -0.185 30.100 30.300 -0.025 0.000 0.863 408 R HN 0.520 nan 8.270 nan 0.000 0.442 409 Q N -0.401 119.421 119.800 0.038 0.000 2.435 409 Q HA -0.049 4.291 4.340 -0.001 0.000 0.207 409 Q C 1.826 177.836 176.000 0.017 0.000 0.956 409 Q CA 1.123 56.924 55.803 -0.002 0.000 0.917 409 Q CB 0.599 29.366 28.738 0.048 0.000 0.997 409 Q HN 0.420 nan 8.270 nan 0.000 0.497 410 V N -4.060 115.898 119.914 0.074 0.000 3.379 410 V HA 0.100 4.220 4.120 -0.001 0.000 0.249 410 V C 1.680 177.815 176.094 0.068 0.000 1.184 410 V CA 0.340 62.704 62.300 0.107 0.000 1.106 410 V CB -0.130 31.822 31.823 0.215 0.000 0.826 410 V HN 0.173 nan 8.190 nan 0.000 0.465 411 I N 1.375 121.961 120.570 0.025 0.000 2.761 411 I HA 0.010 4.180 4.170 -0.001 0.000 0.261 411 I C 1.005 177.115 176.117 -0.011 0.000 1.198 411 I CA 0.994 62.288 61.300 -0.009 0.000 1.482 411 I CB -0.078 37.907 38.000 -0.025 0.000 1.100 411 I HN 0.327 nan 8.210 nan 0.000 0.445 412 D N 1.291 121.682 120.400 -0.014 0.000 2.348 412 D HA 0.039 4.679 4.640 -0.001 0.000 0.259 412 D C -0.899 175.389 176.300 -0.021 0.000 1.296 412 D CA 0.258 54.241 54.000 -0.028 0.000 0.931 412 D CB 0.286 41.053 40.800 -0.055 0.000 1.067 412 D HN 0.062 nan 8.370 nan 0.000 0.503 413 C N 4.837 124.130 119.300 -0.011 0.000 2.642 413 C HA 0.297 4.757 4.460 -0.001 0.000 0.344 413 C C 1.146 176.136 174.990 -0.000 0.000 1.110 413 C CA -0.639 58.380 59.018 0.002 0.000 1.298 413 C CB 1.129 28.881 27.740 0.021 0.000 1.827 413 C HN 0.757 nan 8.230 nan 0.000 0.467 414 Q N 2.765 122.565 119.800 0.000 0.000 2.084 414 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 414 Q C 1.164 177.166 176.000 0.003 0.000 0.978 414 Q CA 2.309 58.112 55.803 -0.000 0.000 0.844 414 Q CB -0.002 28.736 28.738 0.000 0.000 0.898 414 Q HN 0.895 nan 8.270 nan 0.000 0.426 415 L N -1.620 119.608 121.223 0.010 0.000 2.672 415 L HA 0.535 4.875 4.340 -0.001 0.000 0.236 415 L C 0.496 177.374 176.870 0.013 0.000 1.092 415 L CA 0.057 54.903 54.840 0.011 0.000 0.887 415 L CB 0.531 42.599 42.059 0.015 0.000 1.168 415 L HN 0.147 nan 8.230 nan 0.000 0.502 416 A N -0.977 121.854 122.820 0.018 0.000 2.524 416 A HA 0.399 4.719 4.320 -0.001 0.000 0.289 416 A C -0.384 177.207 177.584 0.012 0.000 1.248 416 A CA -0.438 51.612 52.037 0.022 0.000 0.712 416 A CB 0.714 19.741 19.000 0.045 0.000 1.312 416 A HN -0.058 nan 8.150 nan 0.000 0.441 417 D N -0.753 119.650 120.400 0.004 0.000 2.144 417 D HA 0.080 4.720 4.640 -0.001 0.000 0.200 417 D C 0.426 176.706 176.300 -0.032 0.000 0.978 417 D CA 1.947 55.930 54.000 -0.029 0.000 0.833 417 D CB -0.002 40.762 40.800 -0.060 0.000 0.961 417 D HN 0.291 nan 8.370 nan 0.000 0.470 418 V N 0.484 120.407 119.914 0.014 0.000 2.888 418 V HA 0.256 4.376 4.120 -0.001 0.000 0.309 418 V C -0.193 176.011 176.094 0.184 0.000 1.114 418 V CA -1.208 61.120 62.300 0.046 0.000 0.940 418 V CB 2.634 34.397 31.823 -0.100 0.000 1.021 418 V HN -0.027 nan 8.190 nan 0.000 0.426 419 N N 2.809 121.633 118.700 0.207 0.000 2.473 419 N HA 0.177 4.917 4.740 -0.001 0.000 0.291 419 N C 0.442 176.123 175.510 0.284 0.000 1.083 419 N CA -0.332 52.834 53.050 0.193 0.000 0.951 419 N CB 1.716 40.258 38.487 0.091 0.000 1.164 419 N HN 0.903 nan 8.380 nan 0.000 0.480 420 N N 3.340 122.119 118.700 0.131 0.000 2.383 420 N HA 0.013 4.753 4.740 -0.001 0.000 0.192 420 N C -0.233 175.171 175.510 -0.177 0.000 1.141 420 N CA 0.064 53.021 53.050 -0.154 0.000 0.851 420 N CB 0.174 38.513 38.487 -0.247 0.000 0.976 420 N HN 0.504 nan 8.380 nan 0.000 0.465 421 I N -0.591 119.950 120.570 -0.048 0.000 2.802 421 I HA 0.546 4.716 4.170 -0.001 0.000 0.298 421 I C 0.351 176.466 176.117 -0.004 0.000 1.176 421 I CA -0.880 60.392 61.300 -0.046 0.000 1.025 421 I CB 2.010 39.981 38.000 -0.047 0.000 1.243 421 I HN 0.035 nan 8.210 nan 0.000 0.424 422 G N 3.961 112.765 108.800 0.007 0.000 2.684 422 G HA2 0.187 4.147 3.960 -0.001 0.000 0.255 422 G HA3 0.187 4.147 3.960 -0.001 0.000 0.255 422 G C 0.389 175.244 174.900 -0.074 0.000 1.219 422 G CA -0.027 45.076 45.100 0.005 0.000 0.901 422 G HN 0.824 nan 8.290 nan 0.000 0.548 423 K N -1.337 118.932 120.400 -0.218 0.000 2.288 423 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 423 K C -0.316 176.055 176.600 -0.382 0.000 1.048 423 K CA 0.834 56.875 56.287 -0.409 0.000 0.956 423 K CB -0.040 32.061 32.500 -0.664 0.000 0.746 423 K HN 0.438 nan 8.250 nan 0.000 0.461 424 Y N 0.380 120.715 120.300 0.057 0.000 2.602 424 Y HA 0.299 4.849 4.550 -0.001 0.000 0.342 424 Y C 1.048 176.984 175.900 0.059 0.000 1.029 424 Y CA -1.911 56.223 58.100 0.057 0.000 1.080 424 Y CB 1.205 39.706 38.460 0.068 0.000 1.284 424 Y HN -0.197 nan 8.280 nan 0.000 0.485 425 R N -0.710 119.922 120.500 0.220 0.000 2.189 425 R HA 0.117 4.456 4.340 -0.001 0.000 0.218 425 R C -0.047 176.336 176.300 0.138 0.000 1.074 425 R CA 0.698 56.879 56.100 0.134 0.000 0.991 425 R CB -0.362 29.993 30.300 0.091 0.000 0.883 425 R HN 0.326 nan 8.270 nan 0.000 0.457 426 S N 0.792 116.604 115.700 0.186 0.000 2.564 426 S HA 0.412 4.882 4.470 -0.001 0.000 0.278 426 S C 0.558 175.277 174.600 0.198 0.000 1.333 426 S CA 0.090 58.392 58.200 0.171 0.000 1.048 426 S CB 1.279 64.590 63.200 0.185 0.000 0.900 426 S HN 0.585 nan 8.310 nan 0.000 0.505 427 A N 1.570 124.479 122.820 0.148 0.000 2.846 427 A HA -0.146 4.174 4.320 -0.001 0.000 0.287 427 A C 1.527 179.135 177.584 0.039 0.000 1.469 427 A CA 0.846 52.945 52.037 0.104 0.000 0.757 427 A CB -2.086 17.049 19.000 0.225 0.000 1.033 427 A HN 1.253 nan 8.150 nan 0.000 0.516 428 G N -0.676 108.150 108.800 0.044 0.000 2.442 428 G HA2 0.077 4.037 3.960 -0.001 0.000 0.219 428 G HA3 0.077 4.037 3.960 -0.001 0.000 0.219 428 G C 1.661 176.549 174.900 -0.020 0.000 1.141 428 G CA 1.878 46.990 45.100 0.021 0.000 0.763 428 G HN 1.925 nan 8.290 nan 0.000 0.554 429 A N -0.364 122.453 122.820 -0.005 0.000 1.968 429 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 429 A C 2.501 179.978 177.584 -0.179 0.000 1.169 429 A CA 1.606 53.646 52.037 0.005 0.000 0.638 429 A CB -0.661 18.440 19.000 0.167 0.000 0.812 429 A HN 0.424 nan 8.150 nan 0.000 0.446 430 C N -0.547 118.635 119.300 -0.197 0.000 2.475 430 C HA -0.033 4.427 4.460 -0.001 0.000 0.279 430 C C 3.143 177.913 174.990 -0.366 0.000 1.322 430 C CA 1.418 60.151 59.018 -0.476 0.000 1.734 430 C CB -1.254 25.786 27.740 -1.167 0.000 2.005 430 C HN 0.789 nan 8.230 nan 0.000 0.495 431 T N -0.013 114.459 114.554 -0.137 0.000 2.904 431 T HA 0.028 4.377 4.350 -0.001 0.000 0.267 431 T C 1.936 176.648 174.700 0.019 0.000 1.059 431 T CA 1.361 63.494 62.100 0.055 0.000 1.137 431 T CB -0.374 68.576 68.868 0.136 0.000 0.879 431 T HN 0.460 nan 8.240 nan 0.000 0.467 432 A N 2.085 124.857 122.820 -0.079 0.000 1.877 432 A HA 0.310 4.630 4.320 -0.001 0.000 0.216 432 A C 2.839 180.344 177.584 -0.131 0.000 1.186 432 A CA 1.875 53.853 52.037 -0.098 0.000 0.620 432 A CB -1.455 17.470 19.000 -0.126 0.000 0.822 432 A HN 0.725 nan 8.150 nan 0.000 0.443 433 A N -0.159 122.446 122.820 -0.357 0.000 1.908 433 A HA 0.128 4.448 4.320 -0.001 0.000 0.218 433 A C 2.492 180.078 177.584 0.003 0.000 1.181 433 A CA 2.180 53.974 52.037 -0.405 0.000 0.627 433 A CB -0.993 17.283 19.000 -1.207 0.000 0.818 433 A HN 1.087 nan 8.150 nan 0.000 0.445 434 A N -1.301 121.542 122.820 0.038 0.000 1.933 434 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 434 A C 2.020 179.713 177.584 0.181 0.000 1.175 434 A CA 1.532 53.672 52.037 0.172 0.000 0.628 434 A CB -0.698 18.438 19.000 0.227 0.000 0.814 434 A HN 0.672 nan 8.150 nan 0.000 0.444 435 F N 0.776 120.759 119.950 0.053 0.000 2.095 435 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 435 F C 1.912 177.819 175.800 0.178 0.000 1.104 435 F CA 1.825 59.886 58.000 0.101 0.000 1.232 435 F CB -0.297 38.745 39.000 0.068 0.000 0.987 435 F HN 0.148 nan 8.300 nan 0.000 0.475 436 L N 0.237 121.691 121.223 0.384 0.000 2.079 436 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 436 L C 2.513 179.381 176.870 -0.004 0.000 1.081 436 L CA 1.874 56.872 54.840 0.262 0.000 0.752 436 L CB -0.809 41.376 42.059 0.209 0.000 0.896 436 L HN 0.139 nan 8.230 nan 0.000 0.433 437 K N 0.047 120.437 120.400 -0.016 0.000 2.280 437 K HA -0.169 4.151 4.320 -0.001 0.000 0.202 437 K C 1.764 178.216 176.600 -0.245 0.000 1.047 437 K CA 0.928 57.086 56.287 -0.215 0.000 0.942 437 K CB 0.164 32.756 32.500 0.152 0.000 0.739 437 K HN 0.186 nan 8.250 nan 0.000 0.457 438 E N -0.310 119.723 120.200 -0.279 0.000 2.472 438 E HA -0.126 4.224 4.350 -0.001 0.000 0.200 438 E C 0.354 176.388 176.600 -0.943 0.000 1.046 438 E CA 0.770 56.828 56.400 -0.571 0.000 0.871 438 E CB 0.075 29.358 29.700 -0.696 0.000 0.806 438 E HN 0.365 nan 8.360 nan 0.000 0.533 439 F N -0.411 119.354 119.950 -0.308 0.000 2.668 439 F HA 0.176 4.702 4.527 -0.000 0.000 0.301 439 F C 0.200 175.817 175.800 -0.304 0.000 1.106 439 F CA -0.250 57.588 58.000 -0.270 0.000 1.289 439 F CB 0.914 39.798 39.000 -0.192 0.000 1.006 439 F HN -0.328 nan 8.300 nan 0.000 0.535 440 V N 0.292 120.035 119.914 -0.284 0.000 2.577 440 V HA 0.269 4.389 4.120 -0.001 0.000 0.303 440 V C 0.593 176.631 176.094 -0.092 0.000 1.042 440 V CA -0.341 61.833 62.300 -0.211 0.000 0.872 440 V CB 1.885 33.291 31.823 -0.694 0.000 0.998 440 V HN 0.301 nan 8.190 nan 0.000 0.423 441 T N -1.054 113.564 114.554 0.108 0.000 2.985 441 T HA 0.143 4.492 4.350 -0.001 0.000 0.254 441 T C 0.661 175.498 174.700 0.228 0.000 1.021 441 T CA 0.083 62.240 62.100 0.094 0.000 0.957 441 T CB -0.102 68.760 68.868 -0.010 0.000 1.047 441 T HN 0.611 nan 8.240 nan 0.000 0.511 442 H N 3.790 123.046 119.070 0.308 0.000 2.928 442 H HA 0.145 4.701 4.556 -0.000 0.000 0.338 442 H C -1.649 173.798 175.328 0.199 0.000 1.047 442 H CA -0.917 55.243 56.048 0.187 0.000 1.435 442 H CB 1.703 31.490 29.762 0.042 0.000 1.428 442 H HN 0.091 nan 8.280 nan 0.000 0.590 443 P HA 0.076 nan 4.420 nan 0.000 0.249 443 P C -0.502 176.980 177.300 0.303 0.000 1.229 443 P CA 0.590 63.766 63.100 0.126 0.000 0.788 443 P CB 0.486 32.180 31.700 -0.009 0.000 1.072 444 K N -0.018 120.730 120.400 0.581 0.000 2.827 444 K HA 0.214 4.534 4.320 -0.001 0.000 0.186 444 K C -1.562 175.368 176.600 0.549 0.000 1.093 444 K CA -0.497 56.116 56.287 0.543 0.000 0.993 444 K CB 0.433 33.238 32.500 0.509 0.000 1.199 444 K HN -0.010 nan 8.250 nan 0.000 0.598 445 W N 1.976 123.447 121.300 0.285 0.000 2.632 445 W HA 0.657 5.316 4.660 -0.001 0.000 0.328 445 W C -1.570 175.049 176.519 0.167 0.000 1.044 445 W CA -0.581 56.869 57.345 0.175 0.000 1.225 445 W CB 1.309 30.881 29.460 0.188 0.000 1.396 445 W HN 0.333 nan 8.180 nan 0.000 0.499 446 A N 4.372 126.905 122.820 -0.479 0.000 2.393 446 A HA 0.532 4.851 4.320 -0.001 0.000 0.306 446 A C -2.060 175.093 177.584 -0.718 0.000 1.050 446 A CA -0.633 51.027 52.037 -0.627 0.000 0.724 446 A CB 1.009 19.828 19.000 -0.302 0.000 1.248 446 A HN 0.815 nan 8.150 nan 0.000 0.424 447 H N 2.095 120.692 119.070 -0.789 0.000 2.511 447 H HA 0.670 5.226 4.556 -0.001 0.000 0.328 447 H C -1.823 173.444 175.328 -0.102 0.000 1.044 447 H CA -0.884 54.965 56.048 -0.333 0.000 1.212 447 H CB 0.914 30.527 29.762 -0.249 0.000 1.428 447 H HN 0.381 nan 8.280 nan 0.000 0.483 448 L N 5.376 126.347 121.223 -0.420 0.000 2.294 448 L HA 0.224 4.564 4.340 -0.001 0.000 0.283 448 L C -0.298 176.326 176.870 -0.410 0.000 1.015 448 L CA -0.388 54.230 54.840 -0.369 0.000 0.831 448 L CB 1.211 43.137 42.059 -0.222 0.000 1.217 448 L HN 0.717 nan 8.230 nan 0.000 0.420 449 D N 3.999 124.164 120.400 -0.392 0.000 2.380 449 D HA 0.200 4.840 4.640 -0.001 0.000 0.230 449 D C 0.763 177.024 176.300 -0.065 0.000 1.154 449 D CA -0.203 53.708 54.000 -0.147 0.000 0.859 449 D CB 0.890 41.698 40.800 0.014 0.000 1.045 449 D HN 0.534 nan 8.370 nan 0.000 0.495 450 I N 0.955 121.496 120.570 -0.048 0.000 3.914 450 I HA 0.348 4.518 4.170 -0.001 0.000 0.333 450 I C 1.546 177.647 176.117 -0.027 0.000 1.449 450 I CA -0.555 60.721 61.300 -0.039 0.000 1.135 450 I CB 0.535 38.507 38.000 -0.046 0.000 1.073 450 I HN 0.205 nan 8.210 nan 0.000 0.401 451 A N 1.976 124.785 122.820 -0.019 0.000 1.940 451 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 451 A C 2.302 179.873 177.584 -0.022 0.000 1.176 451 A CA 1.960 53.984 52.037 -0.021 0.000 0.631 451 A CB -1.274 17.716 19.000 -0.016 0.000 0.814 451 A HN 0.565 nan 8.150 nan 0.000 0.446 452 G N -0.757 108.031 108.800 -0.020 0.000 2.484 452 G HA2 0.064 4.024 3.960 -0.001 0.000 0.218 452 G HA3 0.064 4.024 3.960 -0.001 0.000 0.218 452 G C 1.202 176.088 174.900 -0.023 0.000 1.130 452 G CA 1.281 46.367 45.100 -0.023 0.000 0.784 452 G HN 1.097 nan 8.290 nan 0.000 0.543 453 V N -2.026 117.876 119.914 -0.020 0.000 3.444 453 V HA 0.383 4.503 4.120 -0.001 0.000 0.308 453 V C 1.989 178.073 176.094 -0.017 0.000 1.371 453 V CA 0.565 62.855 62.300 -0.016 0.000 1.141 453 V CB 0.135 31.953 31.823 -0.009 0.000 1.037 453 V HN 0.280 nan 8.190 nan 0.000 0.433 454 M N 2.268 121.857 119.600 -0.019 0.000 2.159 454 M HA -0.005 4.475 4.480 -0.001 0.000 0.263 454 M C 1.137 177.430 176.300 -0.012 0.000 1.063 454 M CA 2.190 57.479 55.300 -0.019 0.000 1.110 454 M CB 0.084 32.669 32.600 -0.023 0.000 1.374 454 M HN 0.760 nan 8.290 nan 0.000 0.411 455 T N -1.634 112.914 114.554 -0.010 0.000 2.924 455 T HA 0.510 4.860 4.350 -0.001 0.000 0.291 455 T C -0.905 173.790 174.700 -0.009 0.000 1.045 455 T CA -1.016 61.082 62.100 -0.003 0.000 1.015 455 T CB 1.806 70.675 68.868 0.001 0.000 1.103 455 T HN 0.257 nan 8.240 nan 0.000 0.496 456 N N -0.248 118.449 118.700 -0.005 0.000 2.269 456 N HA 0.481 5.220 4.740 -0.001 0.000 0.304 456 N C 0.238 175.743 175.510 -0.007 0.000 1.072 456 N CA -0.816 52.224 53.050 -0.016 0.000 0.802 456 N CB 2.137 40.606 38.487 -0.030 0.000 1.348 456 N HN 0.693 nan 8.380 nan 0.000 0.484 457 K N 0.388 120.780 120.400 -0.013 0.000 2.253 457 K HA 0.131 4.450 4.320 -0.001 0.000 0.225 457 K C -0.198 176.395 176.600 -0.012 0.000 1.037 457 K CA 0.666 56.949 56.287 -0.007 0.000 0.928 457 K CB 0.265 32.761 32.500 -0.007 0.000 1.057 457 K HN 0.702 nan 8.250 nan 0.000 0.462 458 D N -0.296 120.093 120.400 -0.018 0.000 2.562 458 D HA 0.032 4.672 4.640 -0.001 0.000 0.246 458 D C 0.648 176.928 176.300 -0.032 0.000 1.347 458 D CA 0.042 54.029 54.000 -0.023 0.000 0.800 458 D CB 0.225 41.019 40.800 -0.011 0.000 1.111 458 D HN 0.028 nan 8.370 nan 0.000 0.508 459 E N 0.198 120.376 120.200 -0.037 0.000 2.072 459 E HA 0.037 4.386 4.350 -0.001 0.000 0.190 459 E C 0.462 177.033 176.600 -0.048 0.000 0.982 459 E CA 0.756 57.139 56.400 -0.028 0.000 0.803 459 E CB 0.261 29.947 29.700 -0.024 0.000 0.755 459 E HN 0.087 nan 8.360 nan 0.000 0.453 460 V N 2.988 122.828 119.914 -0.122 0.000 2.368 460 V HA 0.079 4.199 4.120 -0.001 0.000 0.266 460 V C -1.809 174.087 176.094 -0.330 0.000 1.045 460 V CA -1.079 61.042 62.300 -0.298 0.000 0.899 460 V CB 1.242 32.814 31.823 -0.419 0.000 1.006 460 V HN 0.071 nan 8.190 nan 0.000 0.470 461 P HA -0.088 nan 4.420 nan 0.000 0.221 461 P C 0.805 178.083 177.300 -0.036 0.000 1.150 461 P CA 1.073 64.124 63.100 -0.080 0.000 0.800 461 P CB 0.005 31.717 31.700 0.021 0.000 0.787 462 Y N -2.249 118.046 120.300 -0.008 0.000 2.470 462 Y HA 0.434 4.984 4.550 -0.001 0.000 0.284 462 Y C 0.217 176.126 175.900 0.014 0.000 1.188 462 Y CA -0.786 57.309 58.100 -0.008 0.000 1.269 462 Y CB -0.952 37.489 38.460 -0.031 0.000 1.094 462 Y HN -0.228 nan 8.280 nan 0.000 0.518 463 L N 2.084 123.253 121.223 -0.089 0.000 2.325 463 L HA 0.511 4.851 4.340 -0.001 0.000 0.281 463 L C 0.147 177.026 176.870 0.015 0.000 1.004 463 L CA -0.940 53.898 54.840 -0.004 0.000 0.823 463 L CB 1.717 43.737 42.059 -0.065 0.000 1.236 463 L HN 0.093 nan 8.230 nan 0.000 0.415 464 R N 1.725 122.263 120.500 0.064 0.000 2.863 464 R HA 0.107 4.447 4.340 -0.001 0.000 0.273 464 R C 0.023 176.349 176.300 0.044 0.000 1.057 464 R CA -0.500 55.629 56.100 0.048 0.000 1.191 464 R CB 0.436 30.769 30.300 0.056 0.000 1.104 464 R HN 0.514 nan 8.270 nan 0.000 0.519 465 K N 0.433 120.852 120.400 0.032 0.000 2.416 465 K HA 0.355 4.675 4.320 -0.001 0.000 0.283 465 K C 0.170 176.800 176.600 0.049 0.000 1.037 465 K CA 0.066 56.371 56.287 0.029 0.000 0.995 465 K CB 0.722 33.234 32.500 0.020 0.000 0.938 465 K HN 0.744 nan 8.250 nan 0.000 0.475 466 G N 2.016 110.845 108.800 0.049 0.000 2.350 466 G HA2 0.064 4.024 3.960 -0.001 0.000 0.282 466 G HA3 0.064 4.024 3.960 -0.001 0.000 0.282 466 G C -1.084 173.849 174.900 0.055 0.000 1.314 466 G CA -1.115 44.024 45.100 0.065 0.000 0.915 466 G HN 0.427 nan 8.290 nan 0.000 0.499 467 M N 0.975 120.611 119.600 0.060 0.000 2.249 467 M HA 0.454 4.934 4.480 -0.001 0.000 0.340 467 M C 1.511 177.830 176.300 0.031 0.000 1.166 467 M CA 0.474 55.793 55.300 0.032 0.000 1.115 467 M CB 0.549 33.159 32.600 0.017 0.000 1.606 467 M HN 1.162 nan 8.290 nan 0.000 0.448 468 A N 2.205 125.029 122.820 0.007 0.000 2.115 468 A HA 0.413 4.733 4.320 -0.001 0.000 0.211 468 A C 1.418 178.993 177.584 -0.015 0.000 1.169 468 A CA 0.680 52.716 52.037 -0.001 0.000 0.787 468 A CB -0.400 18.593 19.000 -0.011 0.000 0.858 468 A HN 1.139 nan 8.150 nan 0.000 0.474 469 G N -0.007 108.779 108.800 -0.023 0.000 2.225 469 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.267 469 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.267 469 G C 0.207 175.094 174.900 -0.021 0.000 1.024 469 G CA 0.606 45.686 45.100 -0.033 0.000 0.784 469 G HN 0.659 nan 8.290 nan 0.000 0.507 470 R N 0.201 120.694 120.500 -0.012 0.000 2.404 470 R HA 0.481 4.821 4.340 -0.001 0.000 0.291 470 R C -2.136 174.154 176.300 -0.017 0.000 1.025 470 R CA -1.598 54.501 56.100 -0.002 0.000 0.991 470 R CB 1.483 31.787 30.300 0.005 0.000 1.053 470 R HN 0.103 nan 8.270 nan 0.000 0.479 471 P HA 0.157 nan 4.420 nan 0.000 0.209 471 P C -0.050 177.247 177.300 -0.005 0.000 1.872 471 P CA -0.316 62.783 63.100 -0.001 0.000 1.020 471 P CB 0.831 32.527 31.700 -0.007 0.000 1.813 472 T N 0.592 115.141 114.554 -0.009 0.000 2.653 472 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 472 T C 1.822 176.516 174.700 -0.010 0.000 1.035 472 T CA 1.579 63.668 62.100 -0.019 0.000 1.154 472 T CB -0.236 68.611 68.868 -0.036 0.000 0.862 472 T HN 0.331 nan 8.240 nan 0.000 0.441 473 R N 0.299 120.818 120.500 0.033 0.000 2.115 473 R HA -0.026 4.314 4.340 -0.001 0.000 0.230 473 R C 2.730 179.119 176.300 0.149 0.000 1.111 473 R CA 1.393 57.554 56.100 0.102 0.000 0.976 473 R CB -0.522 29.914 30.300 0.227 0.000 0.870 473 R HN 0.324 nan 8.270 nan 0.000 0.445 474 T N 1.529 116.146 114.554 0.106 0.000 2.821 474 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 474 T C 1.838 176.612 174.700 0.123 0.000 1.046 474 T CA 0.887 63.049 62.100 0.104 0.000 1.139 474 T CB -0.046 68.851 68.868 0.048 0.000 0.871 474 T HN 0.132 nan 8.240 nan 0.000 0.454 475 L N 0.232 121.501 121.223 0.075 0.000 2.056 475 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 475 L C 2.407 179.424 176.870 0.245 0.000 1.078 475 L CA 1.182 56.105 54.840 0.140 0.000 0.749 475 L CB -0.576 41.512 42.059 0.048 0.000 0.901 475 L HN 0.272 nan 8.230 nan 0.000 0.433 476 I N -0.201 120.411 120.570 0.071 0.000 2.179 476 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 476 I C 2.631 178.812 176.117 0.107 0.000 1.088 476 I CA 1.204 62.453 61.300 -0.084 0.000 1.357 476 I CB -0.216 37.419 38.000 -0.608 0.000 1.051 476 I HN 0.243 nan 8.210 nan 0.000 0.409 477 E N 1.262 121.628 120.200 0.276 0.000 2.085 477 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 477 E C 2.026 178.835 176.600 0.349 0.000 0.994 477 E CA 1.553 58.207 56.400 0.424 0.000 0.801 477 E CB -0.463 29.458 29.700 0.367 0.000 0.743 477 E HN 0.419 nan 8.360 nan 0.000 0.453 478 F N 0.588 120.633 119.950 0.159 0.000 2.095 478 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 478 F C 1.813 177.723 175.800 0.183 0.000 1.104 478 F CA 1.653 59.728 58.000 0.125 0.000 1.232 478 F CB -0.324 38.718 39.000 0.071 0.000 0.987 478 F HN 0.062 nan 8.300 nan 0.000 0.475 479 L N -0.937 120.340 121.223 0.090 0.000 2.056 479 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 479 L C 2.459 179.343 176.870 0.023 0.000 1.078 479 L CA 1.489 56.306 54.840 -0.037 0.000 0.749 479 L CB -0.939 41.171 42.059 0.085 0.000 0.901 479 L HN 0.299 nan 8.230 nan 0.000 0.433 480 F N 1.150 121.109 119.950 0.015 0.000 2.069 480 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 480 F C 2.686 178.500 175.800 0.023 0.000 1.113 480 F CA 1.588 59.617 58.000 0.048 0.000 1.214 480 F CB -0.276 38.800 39.000 0.126 0.000 0.978 480 F HN -0.140 nan 8.300 nan 0.000 0.474 481 R N -0.884 119.488 120.500 -0.214 0.000 2.096 481 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 481 R C 2.300 178.427 176.300 -0.290 0.000 1.127 481 R CA 1.728 57.628 56.100 -0.334 0.000 0.968 481 R CB -1.007 29.245 30.300 -0.081 0.000 0.861 481 R HN 0.418 nan 8.270 nan 0.000 0.440 482 F N 1.894 121.595 119.950 -0.416 0.000 2.134 482 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 482 F C 2.537 178.203 175.800 -0.224 0.000 1.097 482 F CA 1.797 59.595 58.000 -0.337 0.000 1.264 482 F CB -0.221 38.474 39.000 -0.507 0.000 1.001 482 F HN 0.004 nan 8.300 nan 0.000 0.479 483 S N -0.778 114.893 115.700 -0.049 0.000 2.474 483 S HA -0.168 4.301 4.470 -0.001 0.000 0.235 483 S C 1.657 176.129 174.600 -0.215 0.000 0.997 483 S CA 0.968 59.122 58.200 -0.076 0.000 0.949 483 S CB -0.348 62.840 63.200 -0.020 0.000 0.766 483 S HN 0.508 nan 8.310 nan 0.000 0.517 484 Q N 0.175 119.771 119.800 -0.340 0.000 2.349 484 Q HA 0.380 4.720 4.340 -0.001 0.000 0.209 484 Q C 0.439 176.296 176.000 -0.239 0.000 0.920 484 Q CA 0.531 56.153 55.803 -0.302 0.000 0.901 484 Q CB -0.265 28.223 28.738 -0.417 0.000 1.021 484 Q HN 0.683 nan 8.270 nan 0.000 0.519 485 E N 0.000 120.035 120.200 -0.275 0.000 2.725 485 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 485 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 485 E CB 0.000 29.537 29.700 -0.271 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440