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 2xhv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYKGGDI YHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.554 174.600 -0.077 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 M N 3.118 122.663 119.600 -0.092 0.000 2.200 2 M HA 0.280 4.760 4.480 -0.000 0.000 0.355 2 M C 1.902 178.069 176.300 -0.222 0.000 1.283 2 M CA -0.033 55.195 55.300 -0.119 0.000 1.124 2 M CB 0.774 33.322 32.600 -0.087 0.000 1.625 2 M HN 1.066 nan 8.290 nan 0.000 0.463 3 S N 3.503 119.001 115.700 -0.337 0.000 2.383 3 S HA -0.122 4.347 4.470 -0.000 0.000 0.229 3 S C 0.180 174.330 174.600 -0.751 0.000 1.030 3 S CA 1.086 58.963 58.200 -0.538 0.000 1.002 3 S CB -0.202 62.601 63.200 -0.661 0.000 0.829 3 S HN 0.644 nan 8.310 nan 0.000 0.467 4 Y N -0.242 119.871 120.300 -0.312 0.000 2.562 4 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 4 Y C -0.157 175.395 175.900 -0.580 0.000 1.045 4 Y CA -1.040 56.739 58.100 -0.536 0.000 1.028 4 Y CB 2.083 40.029 38.460 -0.855 0.000 1.297 4 Y HN -0.143 nan 8.280 nan 0.000 0.463 5 T N 1.383 115.649 114.554 -0.481 0.000 2.841 5 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 5 T C -1.421 172.978 174.700 -0.502 0.000 1.000 5 T CA -0.788 61.091 62.100 -0.368 0.000 0.977 5 T CB 0.638 69.420 68.868 -0.143 0.000 0.979 5 T HN 0.459 nan 8.240 nan 0.000 0.446 6 W N 1.144 122.498 121.300 0.090 0.000 2.632 6 W HA 0.398 5.058 4.660 0.000 0.000 0.328 6 W C 1.430 177.978 176.519 0.047 0.000 1.044 6 W CA -0.963 56.420 57.345 0.063 0.000 1.225 6 W CB 1.251 30.733 29.460 0.037 0.000 1.396 6 W HN 0.789 nan 8.180 nan 0.000 0.499 7 T N -2.003 112.724 114.554 0.288 0.000 3.035 7 T HA 0.311 4.661 4.350 -0.000 0.000 0.259 7 T C 1.449 176.234 174.700 0.141 0.000 1.078 7 T CA 0.995 63.196 62.100 0.168 0.000 1.132 7 T CB 0.073 69.019 68.868 0.129 0.000 0.900 7 T HN 1.099 nan 8.240 nan 0.000 0.480 8 G N 1.256 110.149 108.800 0.154 0.000 2.316 8 G HA2 0.071 4.031 3.960 -0.000 0.000 0.203 8 G HA3 0.071 4.031 3.960 -0.000 0.000 0.203 8 G C 0.380 175.310 174.900 0.050 0.000 0.999 8 G CA -0.164 44.984 45.100 0.080 0.000 0.649 8 G HN 1.062 nan 8.290 nan 0.000 0.489 9 A N 2.022 124.885 122.820 0.071 0.000 2.498 9 A HA 0.570 4.890 4.320 -0.000 0.000 0.239 9 A C 0.683 178.281 177.584 0.024 0.000 1.068 9 A CA 0.239 52.304 52.037 0.047 0.000 0.766 9 A CB 0.210 19.245 19.000 0.059 0.000 1.003 9 A HN 0.708 nan 8.150 nan 0.000 0.497 10 L N 2.554 123.776 121.223 -0.001 0.000 2.436 10 L HA 0.186 4.526 4.340 -0.000 0.000 0.265 10 L C 0.538 177.393 176.870 -0.025 0.000 1.168 10 L CA -0.298 54.523 54.840 -0.031 0.000 0.815 10 L CB 0.350 42.393 42.059 -0.026 0.000 1.109 10 L HN 0.473 nan 8.230 nan 0.000 0.462 11 I N 2.094 122.629 120.570 -0.058 0.000 2.436 11 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 11 I C 0.758 176.867 176.117 -0.015 0.000 1.083 11 I CA -0.029 61.251 61.300 -0.033 0.000 1.372 11 I CB -0.156 37.806 38.000 -0.062 0.000 1.408 11 I HN 0.602 nan 8.210 nan 0.000 0.516 12 T N 5.858 120.415 114.554 0.005 0.000 2.925 12 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 12 T C -2.475 172.241 174.700 0.026 0.000 1.021 12 T CA -1.866 60.241 62.100 0.011 0.000 1.042 12 T CB 2.060 70.935 68.868 0.012 0.000 1.037 12 T HN 0.331 nan 8.240 nan 0.000 0.481 13 P HA 0.286 nan 4.420 nan 0.000 0.278 13 P C 0.797 178.121 177.300 0.040 0.000 1.258 13 P CA -0.788 62.336 63.100 0.041 0.000 0.811 13 P CB 0.785 32.510 31.700 0.041 0.000 1.063 14 C N -1.215 118.114 119.300 0.048 0.000 2.611 14 C HA 0.722 5.182 4.460 -0.000 0.000 0.282 14 C C 1.009 176.021 174.990 0.037 0.000 1.321 14 C CA 0.440 59.484 59.018 0.043 0.000 1.747 14 C CB -0.878 26.895 27.740 0.054 0.000 2.124 14 C HN 0.676 nan 8.230 nan 0.000 0.531 15 A N 0.407 123.252 122.820 0.042 0.000 2.524 15 A HA 0.829 5.149 4.320 -0.000 0.000 0.289 15 A C -0.188 177.424 177.584 0.045 0.000 1.248 15 A CA 0.032 52.093 52.037 0.039 0.000 0.712 15 A CB -0.117 18.907 19.000 0.039 0.000 1.312 15 A HN 1.280 nan 8.150 nan 0.000 0.441 16 A N -0.011 122.836 122.820 0.045 0.000 2.531 16 A HA 0.460 4.780 4.320 -0.000 0.000 0.236 16 A C -0.019 177.607 177.584 0.071 0.000 1.062 16 A CA 0.486 52.554 52.037 0.052 0.000 0.760 16 A CB -0.382 18.646 19.000 0.047 0.000 0.995 16 A HN 0.612 nan 8.150 nan 0.000 0.501 17 E N 1.504 121.752 120.200 0.080 0.000 2.171 17 E HA 0.320 4.669 4.350 -0.000 0.000 0.271 17 E C -0.833 175.850 176.600 0.138 0.000 0.916 17 E CA -0.715 55.748 56.400 0.106 0.000 0.774 17 E CB 1.353 31.108 29.700 0.092 0.000 1.128 17 E HN 0.613 nan 8.360 nan 0.000 0.403 18 E N 1.274 121.596 120.200 0.203 0.000 2.249 18 E HA 0.118 4.468 4.350 -0.000 0.000 0.280 18 E C 0.222 177.051 176.600 0.381 0.000 1.016 18 E CA -0.117 56.448 56.400 0.276 0.000 0.830 18 E CB 1.688 31.579 29.700 0.318 0.000 1.081 18 E HN 0.593 nan 8.360 nan 0.000 0.395 19 S N 1.643 117.553 115.700 0.349 0.000 2.559 19 S HA 0.221 4.691 4.470 -0.000 0.000 0.226 19 S C 0.456 175.327 174.600 0.452 0.000 1.030 19 S CA -0.198 58.204 58.200 0.337 0.000 0.956 19 S CB 0.678 64.007 63.200 0.215 0.000 0.900 19 S HN 0.244 nan 8.310 nan 0.000 0.510 20 K N 0.435 121.103 120.400 0.446 0.000 2.443 20 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 20 K C -1.530 175.171 176.600 0.170 0.000 0.972 20 K CA -1.031 55.482 56.287 0.377 0.000 0.833 20 K CB 1.391 34.022 32.500 0.218 0.000 1.317 20 K HN -0.011 nan 8.250 nan 0.000 0.441 21 L N 3.369 124.673 121.223 0.134 0.000 2.485 21 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 21 L C -1.947 174.841 176.870 -0.137 0.000 1.207 21 L CA -1.142 53.631 54.840 -0.112 0.000 0.855 21 L CB -0.515 41.573 42.059 0.049 0.000 1.114 21 L HN 0.501 nan 8.230 nan 0.000 0.485 22 P HA -0.042 nan 4.420 nan 0.000 0.268 22 P C 1.145 178.365 177.300 -0.133 0.000 1.208 22 P CA -0.272 62.735 63.100 -0.154 0.000 0.777 22 P CB 0.640 32.243 31.700 -0.162 0.000 0.875 23 I N 0.778 121.283 120.570 -0.107 0.000 2.185 23 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 23 I C 0.888 176.915 176.117 -0.150 0.000 1.088 23 I CA 1.749 62.980 61.300 -0.116 0.000 1.347 23 I CB -0.497 37.460 38.000 -0.072 0.000 1.041 23 I HN 0.359 nan 8.210 nan 0.000 0.415 24 N N 0.864 119.495 118.700 -0.115 0.000 2.623 24 N HA 0.272 5.012 4.740 -0.000 0.000 0.256 24 N C -2.606 172.853 175.510 -0.085 0.000 1.045 24 N CA -1.943 51.046 53.050 -0.102 0.000 0.863 24 N CB 0.981 39.429 38.487 -0.065 0.000 1.182 24 N HN -0.053 nan 8.380 nan 0.000 0.523 25 P HA -0.034 nan 4.420 nan 0.000 0.264 25 P C 1.248 178.527 177.300 -0.034 0.000 1.183 25 P CA -0.203 62.861 63.100 -0.059 0.000 0.763 25 P CB 1.257 32.944 31.700 -0.021 0.000 0.807 26 L N 2.048 123.251 121.223 -0.034 0.000 2.353 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.220 26 L C 0.954 177.828 176.870 0.007 0.000 1.133 26 L CA 1.381 56.211 54.840 -0.017 0.000 0.798 26 L CB 0.067 42.117 42.059 -0.016 0.000 0.922 26 L HN 0.387 nan 8.230 nan 0.000 0.445 27 S N -1.069 114.646 115.700 0.025 0.000 2.386 27 S HA 0.150 4.620 4.470 -0.000 0.000 0.152 27 S C 0.401 175.027 174.600 0.044 0.000 1.511 27 S CA -0.644 57.591 58.200 0.058 0.000 1.246 27 S CB 0.278 63.572 63.200 0.157 0.000 1.338 27 S HN 0.342 nan 8.310 nan 0.000 0.409 28 N N 1.616 120.334 118.700 0.030 0.000 2.513 28 N HA -0.085 4.655 4.740 -0.000 0.000 0.187 28 N C 1.808 177.330 175.510 0.021 0.000 1.056 28 N CA 1.531 54.602 53.050 0.035 0.000 0.907 28 N CB 0.092 38.599 38.487 0.032 0.000 0.954 28 N HN 0.460 nan 8.380 nan 0.000 0.445 29 S N -0.806 114.910 115.700 0.026 0.000 2.399 29 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 29 S C 1.593 176.219 174.600 0.044 0.000 1.022 29 S CA 0.725 58.935 58.200 0.016 0.000 0.983 29 S CB -0.236 62.990 63.200 0.043 0.000 0.803 29 S HN 0.405 nan 8.310 nan 0.000 0.480 30 L N 0.409 121.660 121.223 0.045 0.000 2.102 30 L HA 0.521 4.861 4.340 -0.000 0.000 0.202 30 L C 0.309 177.213 176.870 0.056 0.000 1.076 30 L CA 1.315 56.161 54.840 0.010 0.000 0.761 30 L CB -0.076 41.745 42.059 -0.397 0.000 0.921 30 L HN 0.450 nan 8.230 nan 0.000 0.444 31 L N -0.992 120.241 121.223 0.017 0.000 2.470 31 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 31 L C 0.517 177.396 176.870 0.015 0.000 0.964 31 L CA -0.430 54.420 54.840 0.016 0.000 0.839 31 L CB 1.556 43.636 42.059 0.034 0.000 1.276 31 L HN 0.016 nan 8.230 nan 0.000 0.403 32 R N 1.254 121.713 120.500 -0.067 0.000 2.206 32 R HA 0.153 4.493 4.340 -0.000 0.000 0.198 32 R C 0.113 176.408 176.300 -0.009 0.000 0.986 32 R CA 0.285 56.352 56.100 -0.056 0.000 1.029 32 R CB 0.173 30.380 30.300 -0.155 0.000 0.966 32 R HN 0.648 nan 8.270 nan 0.000 0.487 33 H N 1.067 120.128 119.070 -0.016 0.000 2.768 33 H HA 0.020 4.576 4.556 -0.000 0.000 0.228 33 H C 0.780 176.033 175.328 -0.125 0.000 1.812 33 H CA -0.442 55.535 56.048 -0.119 0.000 1.273 33 H CB -0.056 29.669 29.762 -0.060 0.000 1.631 33 H HN 0.415 nan 8.280 nan 0.000 0.526 34 H N -0.780 118.386 119.070 0.160 0.000 2.431 34 H HA -0.209 4.346 4.556 -0.000 0.000 0.297 34 H C 1.168 176.585 175.328 0.148 0.000 1.115 34 H CA 1.735 57.862 56.048 0.131 0.000 1.277 34 H CB -0.389 29.428 29.762 0.091 0.000 1.372 34 H HN 0.454 nan 8.280 nan 0.000 0.516 35 N N -0.088 118.583 118.700 -0.047 0.000 2.520 35 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 35 N C 0.996 176.579 175.510 0.121 0.000 1.068 35 N CA 0.783 53.890 53.050 0.094 0.000 0.911 35 N CB 0.048 38.530 38.487 -0.007 0.000 0.961 35 N HN 0.335 nan 8.380 nan 0.000 0.446 36 M N 0.248 119.923 119.600 0.123 0.000 2.506 36 M HA 0.072 4.552 4.480 -0.000 0.000 0.260 36 M C 0.162 176.609 176.300 0.245 0.000 1.104 36 M CA 0.540 55.933 55.300 0.156 0.000 1.112 36 M CB -0.129 32.550 32.600 0.132 0.000 1.401 36 M HN -0.148 nan 8.290 nan 0.000 0.473 37 V N 1.421 121.490 119.914 0.258 0.000 2.509 37 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 37 V C -0.563 175.758 176.094 0.378 0.000 1.047 37 V CA -0.686 61.775 62.300 0.269 0.000 0.952 37 V CB 0.652 32.639 31.823 0.274 0.000 0.988 37 V HN 0.412 nan 8.190 nan 0.000 0.469 38 Y N 2.044 122.447 120.300 0.171 0.000 2.597 38 Y HA 0.897 5.447 4.550 -0.000 0.000 0.340 38 Y C -0.530 175.344 175.900 -0.042 0.000 1.097 38 Y CA -1.336 56.851 58.100 0.146 0.000 1.037 38 Y CB 1.544 40.080 38.460 0.127 0.000 1.305 38 Y HN 0.721 nan 8.280 nan 0.000 0.463 39 A N 1.562 124.359 122.820 -0.039 0.000 2.350 39 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 39 A C -0.147 177.481 177.584 0.073 0.000 1.118 39 A CA -0.431 51.413 52.037 -0.322 0.000 0.783 39 A CB 0.626 19.177 19.000 -0.749 0.000 1.236 39 A HN 1.080 nan 8.150 nan 0.000 0.457 40 T N 0.201 114.803 114.554 0.081 0.000 2.926 40 T HA 0.535 4.885 4.350 -0.000 0.000 0.307 40 T C 0.453 175.209 174.700 0.095 0.000 1.059 40 T CA 0.453 62.659 62.100 0.176 0.000 1.122 40 T CB 0.635 69.622 68.868 0.198 0.000 0.972 40 T HN 1.459 nan 8.240 nan 0.000 0.545 41 T N -2.109 112.503 114.554 0.097 0.000 2.804 41 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 41 T C 1.371 176.102 174.700 0.051 0.000 1.099 41 T CA -0.245 61.898 62.100 0.072 0.000 1.011 41 T CB 1.151 70.066 68.868 0.079 0.000 1.291 41 T HN 0.736 nan 8.240 nan 0.000 0.523 42 S N -0.182 115.542 115.700 0.040 0.000 2.469 42 S HA -0.094 4.375 4.470 -0.000 0.000 0.238 42 S C 1.748 176.349 174.600 0.002 0.000 0.998 42 S CA 0.300 58.511 58.200 0.018 0.000 0.957 42 S CB -0.701 62.510 63.200 0.018 0.000 0.764 42 S HN 0.696 nan 8.310 nan 0.000 0.514 43 R N 1.561 122.070 120.500 0.014 0.000 2.193 43 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 43 R C 2.114 178.406 176.300 -0.012 0.000 1.110 43 R CA 1.470 57.571 56.100 0.003 0.000 0.988 43 R CB -0.468 29.842 30.300 0.015 0.000 0.871 43 R HN 0.729 nan 8.270 nan 0.000 0.458 44 S N -0.758 114.939 115.700 -0.005 0.000 2.557 44 S HA 0.243 4.713 4.470 -0.000 0.000 0.223 44 S C 1.788 176.364 174.600 -0.040 0.000 0.969 44 S CA 0.151 58.341 58.200 -0.018 0.000 0.927 44 S CB 0.843 64.045 63.200 0.003 0.000 0.806 44 S HN 0.262 nan 8.310 nan 0.000 0.489 45 A N 2.914 125.702 122.820 -0.054 0.000 1.917 45 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 45 A C 2.485 179.972 177.584 -0.162 0.000 1.182 45 A CA 2.174 54.153 52.037 -0.096 0.000 0.633 45 A CB -1.380 17.556 19.000 -0.106 0.000 0.819 45 A HN 0.883 nan 8.150 nan 0.000 0.448 46 S N -0.615 114.988 115.700 -0.161 0.000 2.402 46 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 46 S C 1.656 176.168 174.600 -0.148 0.000 1.021 46 S CA 1.387 59.466 58.200 -0.203 0.000 0.974 46 S CB -0.500 62.601 63.200 -0.164 0.000 0.800 46 S HN 0.226 nan 8.310 nan 0.000 0.484 47 L N 1.866 123.034 121.223 -0.093 0.000 2.046 47 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 47 L C 2.839 179.680 176.870 -0.048 0.000 1.077 47 L CA 1.661 56.466 54.840 -0.059 0.000 0.747 47 L CB -1.161 40.873 42.059 -0.041 0.000 0.896 47 L HN 0.314 nan 8.230 nan 0.000 0.432 48 R N -0.255 120.211 120.500 -0.056 0.000 2.075 48 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 48 R C 2.213 178.485 176.300 -0.047 0.000 1.126 48 R CA 1.384 57.467 56.100 -0.030 0.000 0.963 48 R CB -0.366 29.921 30.300 -0.022 0.000 0.858 48 R HN 0.456 nan 8.270 nan 0.000 0.435 49 Q N 0.169 119.871 119.800 -0.163 0.000 2.096 49 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 49 Q C 1.980 177.962 176.000 -0.030 0.000 0.982 49 Q CA 2.063 57.721 55.803 -0.242 0.000 0.850 49 Q CB -0.241 28.073 28.738 -0.707 0.000 0.901 49 Q HN 0.337 nan 8.270 nan 0.000 0.422 50 K N 1.309 121.688 120.400 -0.036 0.000 2.063 50 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 50 K C 2.031 178.711 176.600 0.134 0.000 1.048 50 K CA 1.510 57.829 56.287 0.054 0.000 0.928 50 K CB -0.026 32.485 32.500 0.017 0.000 0.713 50 K HN -0.034 nan 8.250 nan 0.000 0.442 51 K N 0.131 120.600 120.400 0.115 0.000 2.148 51 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 51 K C 1.610 178.396 176.600 0.309 0.000 1.050 51 K CA 0.922 57.307 56.287 0.163 0.000 0.942 51 K CB 0.197 32.762 32.500 0.109 0.000 0.724 51 K HN 0.045 nan 8.250 nan 0.000 0.446 52 V N 0.966 121.060 119.914 0.299 0.000 3.647 52 V HA 0.048 4.168 4.120 -0.000 0.000 0.279 52 V C -0.356 175.943 176.094 0.341 0.000 1.314 52 V CA 0.534 63.060 62.300 0.376 0.000 1.125 52 V CB 0.651 32.625 31.823 0.252 0.000 0.907 52 V HN 0.200 nan 8.190 nan 0.000 0.434 53 T N 3.345 118.127 114.554 0.379 0.000 2.770 53 T HA 0.614 4.964 4.350 -0.000 0.000 0.297 53 T C -0.782 174.098 174.700 0.299 0.000 0.997 53 T CA -0.138 62.146 62.100 0.307 0.000 0.949 53 T CB 0.238 69.387 68.868 0.469 0.000 0.941 53 T HN 0.358 nan 8.240 nan 0.000 0.457 54 F N -0.183 119.862 119.950 0.159 0.000 2.741 54 F HA 0.635 5.161 4.527 -0.000 0.000 0.311 54 F C -1.086 174.745 175.800 0.051 0.000 1.149 54 F CA -1.708 56.347 58.000 0.092 0.000 0.930 54 F CB 0.723 39.769 39.000 0.077 0.000 1.312 54 F HN 0.224 nan 8.300 nan 0.000 0.450 55 D N 1.021 121.578 120.400 0.261 0.000 2.308 55 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 55 D C -0.743 175.690 176.300 0.222 0.000 1.127 55 D CA -0.003 54.081 54.000 0.141 0.000 0.876 55 D CB 0.837 41.696 40.800 0.098 0.000 1.176 55 D HN 0.546 nan 8.370 nan 0.000 0.446 56 R N 2.836 123.406 120.500 0.116 0.000 2.265 56 R HA 0.527 4.867 4.340 -0.000 0.000 0.319 56 R C -0.754 175.582 176.300 0.060 0.000 1.006 56 R CA -0.429 55.748 56.100 0.129 0.000 0.880 56 R CB 0.920 31.259 30.300 0.065 0.000 1.077 56 R HN 0.442 nan 8.270 nan 0.000 0.454 57 L N 2.722 123.978 121.223 0.055 0.000 2.316 57 L HA 0.410 4.750 4.340 -0.000 0.000 0.280 57 L C -0.452 176.422 176.870 0.006 0.000 1.006 57 L CA -0.285 54.566 54.840 0.019 0.000 0.836 57 L CB 1.521 43.588 42.059 0.014 0.000 1.221 57 L HN 0.494 nan 8.230 nan 0.000 0.418 58 Q N 3.006 122.800 119.800 -0.010 0.000 2.333 58 Q HA 0.650 4.990 4.340 -0.000 0.000 0.267 58 Q C -1.688 174.291 176.000 -0.035 0.000 1.012 58 Q CA -0.668 55.123 55.803 -0.020 0.000 0.824 58 Q CB 2.430 31.145 28.738 -0.039 0.000 1.290 58 Q HN 0.405 nan 8.270 nan 0.000 0.449 59 V N 5.640 125.540 119.914 -0.023 0.000 2.443 59 V HA 0.391 4.511 4.120 -0.000 0.000 0.293 59 V C -0.403 175.695 176.094 0.007 0.000 1.021 59 V CA -0.672 61.613 62.300 -0.025 0.000 0.848 59 V CB 1.335 33.143 31.823 -0.025 0.000 0.998 59 V HN 0.755 nan 8.190 nan 0.000 0.424 60 L N 4.899 126.079 121.223 -0.072 0.000 2.343 60 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 60 L C -0.113 176.774 176.870 0.027 0.000 1.056 60 L CA -0.434 54.327 54.840 -0.132 0.000 0.804 60 L CB 1.564 43.392 42.059 -0.384 0.000 1.203 60 L HN 0.770 nan 8.230 nan 0.000 0.440 61 D N -0.957 119.530 120.400 0.146 0.000 2.727 61 D HA 0.204 4.844 4.640 -0.000 0.000 0.264 61 D C 0.100 176.473 176.300 0.121 0.000 1.101 61 D CA -0.610 53.467 54.000 0.127 0.000 1.122 61 D CB 0.580 41.471 40.800 0.152 0.000 1.390 61 D HN 0.253 nan 8.370 nan 0.000 0.606 62 D N -1.383 119.035 120.400 0.029 0.000 2.144 62 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 62 D C 1.719 178.022 176.300 0.005 0.000 0.984 62 D CA 1.162 55.148 54.000 -0.023 0.000 0.834 62 D CB -0.212 40.516 40.800 -0.120 0.000 0.955 62 D HN 0.388 nan 8.370 nan 0.000 0.465 63 H N -0.607 118.529 119.070 0.110 0.000 2.319 63 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 63 H C 2.015 177.384 175.328 0.069 0.000 1.092 63 H CA 1.149 57.254 56.048 0.094 0.000 1.302 63 H CB -0.736 29.104 29.762 0.129 0.000 1.373 63 H HN 0.308 nan 8.280 nan 0.000 0.497 64 Y N 1.969 122.312 120.300 0.072 0.000 2.128 64 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 64 Y C 2.709 178.563 175.900 -0.077 0.000 1.154 64 Y CA 1.764 59.780 58.100 -0.139 0.000 1.149 64 Y CB -0.071 38.186 38.460 -0.337 0.000 0.976 64 Y HN -0.015 nan 8.280 nan 0.000 0.505 65 R N 0.055 120.643 120.500 0.146 0.000 2.096 65 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 65 R C 1.785 178.068 176.300 -0.029 0.000 1.127 65 R CA 1.497 57.628 56.100 0.051 0.000 0.968 65 R CB -0.382 29.970 30.300 0.086 0.000 0.861 65 R HN 0.401 nan 8.270 nan 0.000 0.440 66 D N 0.178 120.579 120.400 0.001 0.000 2.104 66 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 66 D C 1.973 178.257 176.300 -0.027 0.000 0.994 66 D CA 1.125 55.127 54.000 0.003 0.000 0.830 66 D CB -0.263 40.568 40.800 0.050 0.000 0.959 66 D HN -0.008 nan 8.370 nan 0.000 0.452 67 V N 1.019 120.898 119.914 -0.059 0.000 2.358 67 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 67 V C 2.426 178.446 176.094 -0.122 0.000 1.047 67 V CA 0.974 63.223 62.300 -0.085 0.000 1.035 67 V CB -0.422 31.321 31.823 -0.134 0.000 0.658 67 V HN 0.138 nan 8.190 nan 0.000 0.452 68 L N 0.429 121.513 121.223 -0.233 0.000 2.012 68 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 68 L C 2.352 179.157 176.870 -0.109 0.000 1.073 68 L CA 2.012 56.716 54.840 -0.227 0.000 0.748 68 L CB -0.790 41.075 42.059 -0.323 0.000 0.891 68 L HN 0.221 nan 8.230 nan 0.000 0.431 69 K N -0.440 119.914 120.400 -0.076 0.000 2.097 69 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 69 K C 1.956 178.540 176.600 -0.026 0.000 1.049 69 K CA 1.841 58.105 56.287 -0.040 0.000 0.933 69 K CB -0.187 32.298 32.500 -0.023 0.000 0.717 69 K HN 0.497 nan 8.250 nan 0.000 0.442 70 E N 0.544 120.732 120.200 -0.019 0.000 2.077 70 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 70 E C 2.044 178.645 176.600 0.002 0.000 0.989 70 E CA 1.287 57.688 56.400 0.001 0.000 0.800 70 E CB -0.082 29.629 29.700 0.019 0.000 0.746 70 E HN 0.277 nan 8.360 nan 0.000 0.452 71 M N 0.684 120.283 119.600 -0.002 0.000 2.117 71 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 71 M C 2.140 178.419 176.300 -0.036 0.000 1.065 71 M CA 1.520 56.813 55.300 -0.013 0.000 1.114 71 M CB -0.176 32.416 32.600 -0.012 0.000 1.361 71 M HN -0.053 nan 8.290 nan 0.000 0.408 72 K N 0.319 120.695 120.400 -0.039 0.000 2.097 72 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 72 K C 2.099 178.685 176.600 -0.023 0.000 1.049 72 K CA 1.431 57.698 56.287 -0.034 0.000 0.933 72 K CB -0.312 32.167 32.500 -0.035 0.000 0.717 72 K HN 0.314 nan 8.250 nan 0.000 0.442 73 A N 1.846 124.655 122.820 -0.018 0.000 1.933 73 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 73 A C 1.851 179.426 177.584 -0.015 0.000 1.175 73 A CA 1.405 53.434 52.037 -0.012 0.000 0.628 73 A CB -0.149 18.847 19.000 -0.007 0.000 0.814 73 A HN 0.085 nan 8.150 nan 0.000 0.444 74 K N -0.172 120.215 120.400 -0.021 0.000 2.062 74 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 74 K C 2.256 178.834 176.600 -0.037 0.000 1.051 74 K CA 1.170 57.438 56.287 -0.031 0.000 0.941 74 K CB -0.773 31.701 32.500 -0.043 0.000 0.719 74 K HN 0.423 nan 8.250 nan 0.000 0.440 75 A N 2.048 124.846 122.820 -0.037 0.000 1.940 75 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 75 A C 2.226 179.801 177.584 -0.014 0.000 1.176 75 A CA 2.252 54.272 52.037 -0.028 0.000 0.631 75 A CB -0.683 18.306 19.000 -0.018 0.000 0.814 75 A HN 0.430 nan 8.150 nan 0.000 0.446 76 S N -0.276 115.417 115.700 -0.012 0.000 2.547 76 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 76 S C 1.553 176.149 174.600 -0.007 0.000 0.980 76 S CA 1.561 59.758 58.200 -0.005 0.000 0.941 76 S CB -1.118 62.079 63.200 -0.004 0.000 0.763 76 S HN 0.800 nan 8.310 nan 0.000 0.532 77 T N -1.088 113.458 114.554 -0.013 0.000 3.100 77 T HA 0.273 4.622 4.350 -0.000 0.000 0.253 77 T C 0.495 175.186 174.700 -0.015 0.000 1.118 77 T CA -0.171 61.921 62.100 -0.014 0.000 1.058 77 T CB -0.394 68.463 68.868 -0.018 0.000 0.953 77 T HN 0.183 nan 8.240 nan 0.000 0.515 78 V N 1.938 121.843 119.914 -0.016 0.000 2.546 78 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 78 V C 0.072 176.161 176.094 -0.008 0.000 1.050 78 V CA -0.788 61.501 62.300 -0.019 0.000 0.981 78 V CB 1.263 33.071 31.823 -0.026 0.000 0.990 78 V HN 0.394 nan 8.190 nan 0.000 0.474 79 K N 3.696 124.090 120.400 -0.009 0.000 2.358 79 K HA 0.752 5.072 4.320 -0.000 0.000 0.260 79 K C -0.657 175.941 176.600 -0.003 0.000 0.956 79 K CA -0.407 55.879 56.287 -0.002 0.000 0.834 79 K CB 1.473 33.973 32.500 -0.000 0.000 1.102 79 K HN 0.820 nan 8.250 nan 0.000 0.431 80 A N 4.119 126.941 122.820 0.003 0.000 2.337 80 A HA 0.576 4.896 4.320 -0.000 0.000 0.329 80 A C -1.055 176.539 177.584 0.017 0.000 1.146 80 A CA -0.882 51.157 52.037 0.002 0.000 0.800 80 A CB 0.996 19.993 19.000 -0.005 0.000 1.220 80 A HN 0.588 nan 8.150 nan 0.000 0.472 81 K N 1.126 121.538 120.400 0.020 0.000 2.123 81 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 81 K C -0.823 175.799 176.600 0.037 0.000 0.960 81 K CA -0.845 55.457 56.287 0.025 0.000 0.872 81 K CB 1.778 34.291 32.500 0.021 0.000 1.079 81 K HN 0.545 nan 8.250 nan 0.000 0.440 82 L N 2.902 124.143 121.223 0.029 0.000 2.410 82 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 82 L C -0.543 176.311 176.870 -0.027 0.000 1.152 82 L CA -0.207 54.641 54.840 0.013 0.000 0.855 82 L CB 0.114 42.172 42.059 -0.001 0.000 1.129 82 L HN 0.367 nan 8.230 nan 0.000 0.463 83 L N 3.741 124.940 121.223 -0.039 0.000 2.371 83 L HA 0.357 4.696 4.340 -0.000 0.000 0.272 83 L C 0.615 177.394 176.870 -0.152 0.000 1.124 83 L CA 0.347 55.146 54.840 -0.068 0.000 0.816 83 L CB 1.191 43.221 42.059 -0.048 0.000 1.129 83 L HN 0.848 nan 8.230 nan 0.000 0.448 84 S N 3.036 118.655 115.700 -0.136 0.000 2.600 84 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 84 S C 1.529 176.018 174.600 -0.185 0.000 1.325 84 S CA -0.685 57.414 58.200 -0.167 0.000 1.002 84 S CB 0.485 63.612 63.200 -0.121 0.000 0.921 84 S HN 0.435 nan 8.310 nan 0.000 0.554 85 I N 0.858 121.306 120.570 -0.203 0.000 2.194 85 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 85 I C 2.701 178.738 176.117 -0.133 0.000 1.093 85 I CA 2.220 63.413 61.300 -0.179 0.000 1.355 85 I CB -1.434 36.466 38.000 -0.167 0.000 1.046 85 I HN 0.947 nan 8.210 nan 0.000 0.413 86 E N 1.402 121.532 120.200 -0.117 0.000 2.077 86 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 86 E C 2.020 178.560 176.600 -0.099 0.000 0.989 86 E CA 1.505 57.847 56.400 -0.096 0.000 0.800 86 E CB 0.042 29.693 29.700 -0.081 0.000 0.746 86 E HN 0.532 nan 8.360 nan 0.000 0.452 87 E N 0.196 120.332 120.200 -0.107 0.000 2.077 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 87 E C 2.072 178.579 176.600 -0.155 0.000 0.989 87 E CA 0.931 57.260 56.400 -0.118 0.000 0.800 87 E CB -0.151 29.485 29.700 -0.107 0.000 0.746 87 E HN 0.378 nan 8.360 nan 0.000 0.452 88 A N 0.840 123.571 122.820 -0.150 0.000 1.898 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 88 A C 2.407 179.915 177.584 -0.126 0.000 1.181 88 A CA 1.042 52.986 52.037 -0.154 0.000 0.620 88 A CB -0.802 18.128 19.000 -0.117 0.000 0.819 88 A HN 0.355 nan 8.150 nan 0.000 0.442 89 C N -0.139 119.100 119.300 -0.103 0.000 2.425 89 C HA -0.054 4.405 4.460 -0.000 0.000 0.277 89 C C 2.467 177.404 174.990 -0.088 0.000 1.280 89 C CA 1.172 60.141 59.018 -0.081 0.000 1.744 89 C CB -0.734 26.960 27.740 -0.076 0.000 1.989 89 C HN 0.467 nan 8.230 nan 0.000 0.491 90 K N 0.857 121.201 120.400 -0.094 0.000 2.439 90 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 90 K C 1.403 177.969 176.600 -0.057 0.000 1.041 90 K CA 0.716 56.960 56.287 -0.071 0.000 0.970 90 K CB -0.354 32.109 32.500 -0.063 0.000 0.773 90 K HN 0.545 nan 8.250 nan 0.000 0.479 91 L N 0.770 121.920 121.223 -0.122 0.000 2.591 91 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 91 L C 0.332 177.144 176.870 -0.097 0.000 1.133 91 L CA 0.157 54.906 54.840 -0.152 0.000 0.880 91 L CB -0.062 41.791 42.059 -0.343 0.000 1.033 91 L HN -0.120 nan 8.230 nan 0.000 0.450 92 T N 1.855 116.354 114.554 -0.092 0.000 2.794 92 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 92 T C -2.336 172.258 174.700 -0.176 0.000 0.949 92 T CA -1.128 60.912 62.100 -0.100 0.000 1.101 92 T CB 1.083 69.905 68.868 -0.077 0.000 0.905 92 T HN -0.145 nan 8.240 nan 0.000 0.516 93 P HA 0.185 nan 4.420 nan 0.000 0.271 93 P C -1.923 175.131 177.300 -0.411 0.000 1.216 93 P CA -1.538 61.366 63.100 -0.326 0.000 0.776 93 P CB 0.235 31.860 31.700 -0.126 0.000 0.881 94 P HA -0.177 nan 4.420 nan 0.000 0.218 94 P C 0.589 177.555 177.300 -0.557 0.000 1.146 94 P CA 1.720 64.445 63.100 -0.625 0.000 0.813 94 P CB -0.156 31.050 31.700 -0.824 0.000 0.778 95 H N -2.603 116.382 119.070 -0.143 0.000 2.528 95 H HA 0.263 4.819 4.556 -0.000 0.000 0.282 95 H C 0.506 175.783 175.328 -0.084 0.000 1.097 95 H CA -0.332 55.664 56.048 -0.086 0.000 1.121 95 H CB -0.077 29.649 29.762 -0.059 0.000 1.590 95 H HN 0.040 nan 8.280 nan 0.000 0.553 96 S N 1.201 116.878 115.700 -0.037 0.000 2.558 96 S HA 0.244 4.714 4.470 -0.000 0.000 0.287 96 S C 0.696 175.274 174.600 -0.037 0.000 1.321 96 S CA -0.430 57.737 58.200 -0.054 0.000 1.048 96 S CB 0.303 63.465 63.200 -0.064 0.000 0.844 96 S HN 0.528 nan 8.310 nan 0.000 0.512 97 A N 4.747 127.525 122.820 -0.071 0.000 2.520 97 A HA 0.248 4.568 4.320 -0.000 0.000 0.245 97 A C 0.581 178.164 177.584 -0.002 0.000 1.072 97 A CA -0.236 51.780 52.037 -0.034 0.000 0.761 97 A CB -0.165 18.800 19.000 -0.058 0.000 1.004 97 A HN 0.864 nan 8.150 nan 0.000 0.499 98 K N 2.138 122.532 120.400 -0.010 0.000 2.336 98 K HA 0.253 4.573 4.320 -0.000 0.000 0.262 98 K C 0.318 176.853 176.600 -0.108 0.000 0.992 98 K CA 0.132 56.382 56.287 -0.062 0.000 0.927 98 K CB 0.331 32.796 32.500 -0.059 0.000 0.956 98 K HN 0.440 nan 8.250 nan 0.000 0.495 99 S N -0.045 115.477 115.700 -0.298 0.000 2.580 99 S HA 0.051 4.521 4.470 -0.000 0.000 0.274 99 S C 0.911 175.346 174.600 -0.275 0.000 1.329 99 S CA -0.663 57.331 58.200 -0.344 0.000 1.036 99 S CB 0.728 63.376 63.200 -0.919 0.000 0.919 99 S HN 0.768 nan 8.310 nan 0.000 0.515 100 K N 2.490 122.753 120.400 -0.227 0.000 2.442 100 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 100 K C 0.406 176.687 176.600 -0.531 0.000 1.042 100 K CA 1.382 57.446 56.287 -0.372 0.000 0.958 100 K CB -0.347 31.883 32.500 -0.450 0.000 0.766 100 K HN 0.588 nan 8.250 nan 0.000 0.474 101 F N 1.494 121.267 119.950 -0.294 0.000 2.663 101 F HA 0.276 4.803 4.527 -0.000 0.000 0.299 101 F C 1.091 176.818 175.800 -0.122 0.000 1.143 101 F CA 0.281 58.127 58.000 -0.256 0.000 1.387 101 F CB 0.573 39.275 39.000 -0.497 0.000 1.019 101 F HN 0.308 nan 8.300 nan 0.000 0.523 102 G N 0.450 109.210 108.800 -0.067 0.000 2.171 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.238 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.238 102 G C -0.405 174.574 174.900 0.131 0.000 1.039 102 G CA 0.102 45.216 45.100 0.023 0.000 0.759 102 G HN 0.545 nan 8.290 nan 0.000 0.501 103 Y N -2.561 117.756 120.300 0.029 0.000 2.597 103 Y HA 0.811 5.361 4.550 -0.000 0.000 0.340 103 Y C 0.397 176.317 175.900 0.034 0.000 1.097 103 Y CA -1.099 57.019 58.100 0.030 0.000 1.037 103 Y CB 0.725 39.208 38.460 0.039 0.000 1.305 103 Y HN 0.662 nan 8.280 nan 0.000 0.463 104 G N -0.172 108.727 108.800 0.166 0.000 3.140 104 G HA2 0.535 4.495 3.960 -0.000 0.000 0.271 104 G HA3 0.535 4.495 3.960 -0.000 0.000 0.271 104 G C 0.140 175.115 174.900 0.124 0.000 1.370 104 G CA -0.765 44.376 45.100 0.068 0.000 1.014 104 G HN 1.157 nan 8.290 nan 0.000 0.541 105 A N -0.521 122.325 122.820 0.043 0.000 1.972 105 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 105 A C 2.099 179.668 177.584 -0.025 0.000 1.169 105 A CA 2.197 54.236 52.037 0.003 0.000 0.635 105 A CB -0.431 18.530 19.000 -0.064 0.000 0.810 105 A HN 0.583 nan 8.150 nan 0.000 0.446 106 K N -0.373 120.013 120.400 -0.023 0.000 2.097 106 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 106 K C 1.120 177.714 176.600 -0.010 0.000 1.049 106 K CA 1.636 57.899 56.287 -0.040 0.000 0.933 106 K CB -0.194 32.290 32.500 -0.026 0.000 0.717 106 K HN 0.436 nan 8.250 nan 0.000 0.442 107 D N 0.347 120.772 120.400 0.042 0.000 2.123 107 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 107 D C 2.032 178.339 176.300 0.011 0.000 0.976 107 D CA 0.890 54.916 54.000 0.044 0.000 0.831 107 D CB -0.101 40.769 40.800 0.116 0.000 0.974 107 D HN 0.043 nan 8.370 nan 0.000 0.469 108 V N 1.539 121.484 119.914 0.052 0.000 2.287 108 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 108 V C 2.494 178.566 176.094 -0.037 0.000 1.053 108 V CA 1.654 63.961 62.300 0.011 0.000 1.027 108 V CB -0.393 31.473 31.823 0.072 0.000 0.646 108 V HN 0.131 nan 8.190 nan 0.000 0.447 109 R N 0.254 120.724 120.500 -0.050 0.000 2.120 109 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 109 R C 1.821 178.083 176.300 -0.063 0.000 1.123 109 R CA 1.368 57.422 56.100 -0.076 0.000 0.975 109 R CB -0.350 29.880 30.300 -0.116 0.000 0.866 109 R HN 0.501 nan 8.270 nan 0.000 0.446 110 N N 0.644 119.313 118.700 -0.051 0.000 2.467 110 N HA 0.066 4.806 4.740 -0.000 0.000 0.184 110 N C 0.161 175.642 175.510 -0.048 0.000 1.106 110 N CA 0.322 53.345 53.050 -0.044 0.000 0.892 110 N CB 0.170 38.637 38.487 -0.034 0.000 0.969 110 N HN 0.115 nan 8.380 nan 0.000 0.454 111 L N 0.566 121.754 121.223 -0.058 0.000 3.608 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.422 111 L C 0.132 176.960 176.870 -0.071 0.000 1.260 111 L CA -0.065 54.733 54.840 -0.070 0.000 0.889 111 L CB -2.618 39.403 42.059 -0.065 0.000 1.821 111 L HN 0.178 nan 8.230 nan 0.000 0.884 112 S N -0.964 114.693 115.700 -0.071 0.000 2.573 112 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 112 S C 1.497 176.043 174.600 -0.090 0.000 1.346 112 S CA -0.016 58.145 58.200 -0.065 0.000 1.034 112 S CB 1.762 64.935 63.200 -0.045 0.000 0.879 112 S HN 0.529 nan 8.310 nan 0.000 0.528 113 S N 2.513 118.173 115.700 -0.065 0.000 2.368 113 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 113 S C 1.926 176.473 174.600 -0.087 0.000 1.030 113 S CA 1.056 59.217 58.200 -0.065 0.000 0.999 113 S CB -0.699 62.478 63.200 -0.039 0.000 0.844 113 S HN 0.857 nan 8.310 nan 0.000 0.459 114 R N 1.448 121.898 120.500 -0.082 0.000 2.081 114 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 114 R C 2.488 178.619 176.300 -0.282 0.000 1.131 114 R CA 1.351 57.397 56.100 -0.089 0.000 0.960 114 R CB -0.814 29.485 30.300 -0.003 0.000 0.856 114 R HN 0.540 nan 8.270 nan 0.000 0.436 115 A N 0.027 122.560 122.820 -0.478 0.000 1.855 115 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 115 A C 2.250 179.535 177.584 -0.499 0.000 1.191 115 A CA 1.503 52.948 52.037 -0.987 0.000 0.613 115 A CB -0.631 17.969 19.000 -0.667 0.000 0.829 115 A HN 0.217 nan 8.150 nan 0.000 0.442 116 V N 1.149 120.901 119.914 -0.270 0.000 2.407 116 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 116 V C 2.216 178.231 176.094 -0.132 0.000 1.055 116 V CA 2.110 64.309 62.300 -0.168 0.000 1.049 116 V CB -0.975 30.774 31.823 -0.124 0.000 0.662 116 V HN 0.547 nan 8.190 nan 0.000 0.455 117 N N -0.741 117.890 118.700 -0.114 0.000 2.188 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 117 N C 1.840 177.325 175.510 -0.043 0.000 1.018 117 N CA 1.330 54.340 53.050 -0.065 0.000 0.858 117 N CB -0.532 37.931 38.487 -0.040 0.000 0.989 117 N HN 0.634 nan 8.380 nan 0.000 0.426 118 H N 0.786 119.764 119.070 -0.154 0.000 2.357 118 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 118 H C 1.975 177.256 175.328 -0.079 0.000 1.082 118 H CA 1.004 56.980 56.048 -0.120 0.000 1.342 118 H CB 0.061 29.792 29.762 -0.051 0.000 1.389 118 H HN 0.108 nan 8.280 nan 0.000 0.511 119 I N 0.615 121.087 120.570 -0.164 0.000 2.226 119 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 119 I C 2.832 178.895 176.117 -0.091 0.000 1.100 119 I CA 1.079 62.301 61.300 -0.130 0.000 1.374 119 I CB -0.207 37.757 38.000 -0.061 0.000 1.057 119 I HN 0.200 nan 8.210 nan 0.000 0.413 120 R N 0.414 120.865 120.500 -0.082 0.000 2.096 120 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 120 R C 2.570 178.874 176.300 0.007 0.000 1.127 120 R CA 1.774 57.860 56.100 -0.023 0.000 0.968 120 R CB -0.421 29.852 30.300 -0.045 0.000 0.861 120 R HN 0.480 nan 8.270 nan 0.000 0.440 121 S N 0.135 115.785 115.700 -0.083 0.000 2.406 121 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 121 S C 2.089 176.609 174.600 -0.132 0.000 1.020 121 S CA 0.913 59.056 58.200 -0.095 0.000 0.965 121 S CB -0.223 62.910 63.200 -0.111 0.000 0.798 121 S HN 0.049 nan 8.310 nan 0.000 0.488 122 V N 0.827 120.606 119.914 -0.225 0.000 2.427 122 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 122 V C 2.226 178.300 176.094 -0.033 0.000 1.051 122 V CA 1.686 63.875 62.300 -0.185 0.000 1.048 122 V CB -1.004 30.671 31.823 -0.247 0.000 0.666 122 V HN 0.708 nan 8.190 nan 0.000 0.456 123 W N 1.155 122.374 121.300 -0.134 0.000 2.354 123 W HA -0.158 4.502 4.660 -0.000 0.000 0.315 123 W C 2.386 178.862 176.519 -0.072 0.000 1.206 123 W CA 1.862 59.156 57.345 -0.086 0.000 1.290 123 W CB -0.091 29.326 29.460 -0.072 0.000 1.152 123 W HN 0.275 nan 8.180 nan 0.000 0.489 124 E N 0.462 120.711 120.200 0.082 0.000 2.118 124 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 124 E C 1.500 178.035 176.600 -0.109 0.000 0.992 124 E CA 2.011 58.402 56.400 -0.015 0.000 0.804 124 E CB -0.909 28.810 29.700 0.032 0.000 0.741 124 E HN 0.459 nan 8.360 nan 0.000 0.458 125 D N 0.205 120.543 120.400 -0.104 0.000 2.178 125 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 125 D C 2.019 178.225 176.300 -0.158 0.000 0.980 125 D CA 0.577 54.510 54.000 -0.111 0.000 0.842 125 D CB -0.010 40.735 40.800 -0.092 0.000 0.948 125 D HN 0.074 nan 8.370 nan 0.000 0.472 126 L N -0.069 121.010 121.223 -0.240 0.000 2.131 126 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 126 L C 2.204 178.894 176.870 -0.300 0.000 1.092 126 L CA 0.613 55.271 54.840 -0.303 0.000 0.759 126 L CB -0.304 41.476 42.059 -0.465 0.000 0.903 126 L HN 0.251 nan 8.230 nan 0.000 0.435 127 L N -1.272 119.764 121.223 -0.311 0.000 2.209 127 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 127 L C 2.318 179.109 176.870 -0.131 0.000 1.094 127 L CA 0.548 55.255 54.840 -0.222 0.000 0.790 127 L CB -0.327 41.613 42.059 -0.199 0.000 0.932 127 L HN 0.179 nan 8.230 nan 0.000 0.447 128 E N -0.528 119.604 120.200 -0.113 0.000 2.385 128 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 128 E C -0.042 176.519 176.600 -0.066 0.000 1.013 128 E CA 0.434 56.791 56.400 -0.072 0.000 0.866 128 E CB 0.332 29.998 29.700 -0.056 0.000 0.832 128 E HN 0.224 nan 8.360 nan 0.000 0.500 129 D N 0.020 120.371 120.400 -0.082 0.000 2.575 129 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 129 D C 0.241 176.495 176.300 -0.077 0.000 1.279 129 D CA -0.152 53.808 54.000 -0.066 0.000 0.925 129 D CB 1.299 42.065 40.800 -0.056 0.000 1.261 129 D HN -0.109 nan 8.370 nan 0.000 0.567 130 T N 0.123 114.639 114.554 -0.063 0.000 3.069 130 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 130 T C 0.933 175.603 174.700 -0.051 0.000 1.053 130 T CA 0.013 62.075 62.100 -0.064 0.000 0.964 130 T CB 0.567 69.403 68.868 -0.053 0.000 1.005 130 T HN 0.459 nan 8.240 nan 0.000 0.532 131 E N 0.624 120.799 120.200 -0.042 0.000 2.583 131 E HA 0.118 4.468 4.350 -0.000 0.000 0.204 131 E C -0.413 176.176 176.600 -0.018 0.000 0.860 131 E CA 0.029 56.413 56.400 -0.027 0.000 1.473 131 E CB 0.679 30.368 29.700 -0.019 0.000 1.469 131 E HN 0.303 nan 8.360 nan 0.000 0.788 132 T N 4.627 119.169 114.554 -0.019 0.000 2.829 132 T HA 0.152 4.502 4.350 -0.000 0.000 0.293 132 T C -2.560 172.136 174.700 -0.007 0.000 0.970 132 T CA -0.873 61.224 62.100 -0.005 0.000 1.168 132 T CB 0.922 69.787 68.868 -0.004 0.000 0.911 132 T HN 0.070 nan 8.240 nan 0.000 0.535 133 P HA 0.138 nan 4.420 nan 0.000 0.266 133 P C -0.180 177.109 177.300 -0.019 0.000 1.195 133 P CA -0.069 63.031 63.100 -0.000 0.000 0.768 133 P CB 0.362 32.089 31.700 0.045 0.000 0.838 134 I N 2.257 122.800 120.570 -0.045 0.000 2.396 134 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 134 I C 0.932 177.024 176.117 -0.041 0.000 0.999 134 I CA -0.453 60.827 61.300 -0.033 0.000 1.310 134 I CB 0.776 38.748 38.000 -0.046 0.000 1.404 134 I HN 0.312 nan 8.210 nan 0.000 0.496 135 D N 4.231 124.623 120.400 -0.014 0.000 2.382 135 D HA 0.226 4.865 4.640 -0.000 0.000 0.240 135 D C -0.361 175.904 176.300 -0.059 0.000 1.146 135 D CA 0.234 54.213 54.000 -0.036 0.000 0.897 135 D CB 0.871 41.666 40.800 -0.009 0.000 1.197 135 D HN 0.626 nan 8.370 nan 0.000 0.432 136 T N -0.971 113.520 114.554 -0.104 0.000 2.906 136 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 136 T C -0.387 174.174 174.700 -0.232 0.000 1.075 136 T CA -0.956 61.049 62.100 -0.158 0.000 1.005 136 T CB 1.471 70.263 68.868 -0.127 0.000 1.136 136 T HN 0.213 nan 8.240 nan 0.000 0.498 137 T N 2.143 116.421 114.554 -0.461 0.000 2.867 137 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 137 T C -0.405 174.048 174.700 -0.411 0.000 1.000 137 T CA -0.629 61.181 62.100 -0.484 0.000 1.042 137 T CB 0.802 69.223 68.868 -0.746 0.000 0.973 137 T HN 0.731 nan 8.240 nan 0.000 0.465 138 I N 3.751 124.229 120.570 -0.154 0.000 2.404 138 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 138 I C -1.112 175.027 176.117 0.037 0.000 0.992 138 I CA -0.842 60.450 61.300 -0.014 0.000 1.149 138 I CB 0.840 38.887 38.000 0.078 0.000 1.315 138 I HN 0.418 nan 8.210 nan 0.000 0.446 139 M N 6.037 125.702 119.600 0.109 0.000 2.575 139 M HA 0.489 4.969 4.480 -0.000 0.000 0.284 139 M C -0.694 175.669 176.300 0.106 0.000 1.253 139 M CA -0.604 54.771 55.300 0.125 0.000 0.861 139 M CB 1.831 34.561 32.600 0.216 0.000 1.733 139 M HN 0.600 nan 8.290 nan 0.000 0.462 140 A N 1.873 124.739 122.820 0.076 0.000 2.320 140 A HA 0.436 4.756 4.320 -0.000 0.000 0.287 140 A C -0.035 177.594 177.584 0.075 0.000 1.181 140 A CA -0.398 51.677 52.037 0.063 0.000 0.831 140 A CB 0.301 19.325 19.000 0.040 0.000 1.102 140 A HN 0.763 nan 8.150 nan 0.000 0.513 141 K N 1.824 122.271 120.400 0.078 0.000 2.270 141 K HA 0.256 4.576 4.320 -0.000 0.000 0.276 141 K C -0.000 176.623 176.600 0.040 0.000 1.023 141 K CA 0.015 56.340 56.287 0.065 0.000 0.955 141 K CB 0.540 33.085 32.500 0.075 0.000 0.975 141 K HN 0.606 nan 8.250 nan 0.000 0.471 142 S N 3.656 119.358 115.700 0.003 0.000 2.410 142 S HA 0.186 4.656 4.470 -0.000 0.000 0.304 142 S C -1.165 173.348 174.600 -0.145 0.000 1.095 142 S CA -0.556 57.614 58.200 -0.050 0.000 1.089 142 S CB 0.279 63.456 63.200 -0.038 0.000 0.968 142 S HN 0.596 nan 8.310 nan 0.000 0.480 143 E N 2.384 122.468 120.200 -0.194 0.000 2.314 143 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 143 E C -1.231 174.959 176.600 -0.684 0.000 0.884 143 E CA -0.917 55.243 56.400 -0.400 0.000 0.753 143 E CB 2.254 31.788 29.700 -0.278 0.000 1.213 143 E HN 0.475 nan 8.360 nan 0.000 0.432 144 V N 2.733 122.083 119.914 -0.941 0.000 2.472 144 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 144 V C -1.405 174.001 176.094 -1.147 0.000 1.037 144 V CA -0.030 61.687 62.300 -0.973 0.000 0.908 144 V CB 0.283 31.548 31.823 -0.931 0.000 0.985 144 V HN 0.609 nan 8.190 nan 0.000 0.454 145 F N 4.039 123.566 119.950 -0.706 0.000 2.692 145 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 145 F C 0.060 175.601 175.800 -0.432 0.000 1.123 145 F CA -0.656 57.018 58.000 -0.543 0.000 0.961 145 F CB 1.523 40.190 39.000 -0.554 0.000 1.383 145 F HN 0.761 nan 8.300 nan 0.000 0.483 146 C N 2.666 122.024 119.300 0.097 0.000 2.365 146 C HA 0.767 5.226 4.460 -0.000 0.000 0.351 146 C C 0.097 175.288 174.990 0.334 0.000 1.240 146 C CA -0.711 58.412 59.018 0.175 0.000 2.062 146 C CB 0.034 27.840 27.740 0.110 0.000 2.387 146 C HN 0.689 nan 8.230 nan 0.000 0.537 147 V N 4.999 125.135 119.914 0.371 0.000 2.872 147 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 147 V C 0.353 176.526 176.094 0.131 0.000 1.072 147 V CA -0.066 62.394 62.300 0.267 0.000 1.148 147 V CB 0.120 32.015 31.823 0.120 0.000 0.954 147 V HN 1.038 nan 8.190 nan 0.000 0.490 148 Q N 5.214 125.058 119.800 0.073 0.000 2.395 148 Q HA 0.163 4.503 4.340 -0.000 0.000 0.271 148 Q C -1.780 174.227 176.000 0.012 0.000 1.026 148 Q CA -1.184 54.635 55.803 0.026 0.000 0.900 148 Q CB 0.897 29.631 28.738 -0.006 0.000 1.266 148 Q HN 0.782 nan 8.270 nan 0.000 0.430 149 P HA 0.026 nan 4.420 nan 0.000 0.246 149 P C -0.924 176.369 177.300 -0.011 0.000 1.686 149 P CA 0.464 63.563 63.100 -0.002 0.000 0.867 149 P CB 0.181 31.879 31.700 -0.003 0.000 1.733 150 E N -0.042 120.149 120.200 -0.015 0.000 2.810 150 E HA 0.081 4.431 4.350 -0.000 0.000 0.214 150 E C -0.056 176.529 176.600 -0.025 0.000 0.980 150 E CA -0.554 55.834 56.400 -0.020 0.000 1.159 150 E CB 0.366 30.053 29.700 -0.022 0.000 1.047 150 E HN 0.220 nan 8.360 nan 0.000 0.484 151 K N 0.658 121.042 120.400 -0.026 0.000 6.098 151 K HA -0.213 4.107 4.320 -0.000 0.000 0.538 151 K C 0.498 177.074 176.600 -0.040 0.000 1.338 151 K CA 0.851 57.119 56.287 -0.031 0.000 1.473 151 K CB -1.418 31.065 32.500 -0.029 0.000 1.815 151 K HN 0.483 nan 8.250 nan 0.000 0.359 152 G N 1.281 110.049 108.800 -0.053 0.000 2.179 152 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 152 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 152 G C 0.326 175.164 174.900 -0.103 0.000 0.990 152 G CA 0.021 45.075 45.100 -0.077 0.000 0.646 152 G HN 1.168 nan 8.290 nan 0.000 0.517 153 G N 0.481 109.231 108.800 -0.084 0.000 2.396 153 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 153 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 153 G C 0.146 174.968 174.900 -0.130 0.000 1.106 153 G CA -0.135 44.914 45.100 -0.085 0.000 1.055 153 G HN 0.497 nan 8.290 nan 0.000 0.424 154 R N 1.911 122.301 120.500 -0.184 0.000 2.686 154 R HA 0.315 4.655 4.340 -0.000 0.000 0.286 154 R C -0.260 175.973 176.300 -0.112 0.000 0.969 154 R CA -0.887 55.044 56.100 -0.283 0.000 0.898 154 R CB 2.547 32.503 30.300 -0.574 0.000 1.183 154 R HN 0.437 nan 8.270 nan 0.000 0.456 155 K N 3.126 123.521 120.400 -0.010 0.000 2.249 155 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 155 K C -2.090 174.523 176.600 0.021 0.000 1.033 155 K CA -1.530 54.717 56.287 -0.066 0.000 0.946 155 K CB 0.589 32.913 32.500 -0.294 0.000 1.005 155 K HN 0.295 nan 8.250 nan 0.000 0.469 156 P HA 0.054 nan 4.420 nan 0.000 0.276 156 P C -0.806 176.533 177.300 0.066 0.000 1.244 156 P CA -0.523 62.595 63.100 0.030 0.000 0.801 156 P CB 0.652 32.352 31.700 0.000 0.000 1.006 157 A N 2.921 125.788 122.820 0.077 0.000 2.565 157 A HA 0.023 4.343 4.320 -0.000 0.000 0.237 157 A C 0.672 178.302 177.584 0.077 0.000 1.053 157 A CA 0.147 52.238 52.037 0.091 0.000 0.755 157 A CB -0.455 18.585 19.000 0.066 0.000 0.980 157 A HN 0.459 nan 8.150 nan 0.000 0.506 158 R N 0.557 121.118 120.500 0.102 0.000 2.615 158 R HA 0.426 4.766 4.340 -0.000 0.000 0.270 158 R C -0.742 175.613 176.300 0.091 0.000 1.081 158 R CA -0.241 55.920 56.100 0.102 0.000 1.154 158 R CB 0.410 30.786 30.300 0.127 0.000 1.063 158 R HN 0.663 nan 8.270 nan 0.000 0.519 159 L N 4.254 125.535 121.223 0.096 0.000 2.287 159 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 159 L C 0.098 177.057 176.870 0.149 0.000 1.022 159 L CA -0.655 54.244 54.840 0.098 0.000 0.814 159 L CB 1.083 43.177 42.059 0.058 0.000 1.217 159 L HN 0.533 nan 8.230 nan 0.000 0.420 160 I N 1.234 121.908 120.570 0.173 0.000 2.437 160 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 160 I C -0.730 175.550 176.117 0.271 0.000 0.984 160 I CA -0.787 60.652 61.300 0.233 0.000 1.214 160 I CB 1.973 40.122 38.000 0.247 0.000 1.365 160 I HN 0.205 nan 8.210 nan 0.000 0.469 161 V N 6.754 126.837 119.914 0.282 0.000 2.525 161 V HA 0.606 4.726 4.120 -0.000 0.000 0.299 161 V C -0.726 175.523 176.094 0.259 0.000 1.034 161 V CA -0.370 62.035 62.300 0.175 0.000 0.863 161 V CB 1.426 33.338 31.823 0.149 0.000 0.999 161 V HN 0.761 nan 8.190 nan 0.000 0.423 162 F N 4.815 124.814 119.950 0.083 0.000 2.619 162 F HA 0.939 5.466 4.527 -0.000 0.000 0.308 162 F C -3.077 172.766 175.800 0.072 0.000 1.097 162 F CA -2.424 55.626 58.000 0.083 0.000 0.953 162 F CB 1.771 40.817 39.000 0.076 0.000 1.287 162 F HN 0.308 nan 8.300 nan 0.000 0.446 163 P HA 0.190 nan 4.420 nan 0.000 0.279 163 P C -1.048 176.386 177.300 0.223 0.000 1.276 163 P CA -0.159 63.011 63.100 0.118 0.000 0.801 163 P CB 1.144 32.916 31.700 0.119 0.000 1.127 164 D N -0.805 119.700 120.400 0.175 0.000 2.400 164 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 164 D C 1.374 177.811 176.300 0.229 0.000 1.157 164 D CA -0.248 53.881 54.000 0.215 0.000 0.889 164 D CB 0.275 41.231 40.800 0.260 0.000 1.199 164 D HN 0.107 nan 8.370 nan 0.000 0.436 165 L N 3.577 124.919 121.223 0.198 0.000 2.021 165 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 165 L C 2.077 179.096 176.870 0.247 0.000 1.074 165 L CA 2.683 57.632 54.840 0.182 0.000 0.760 165 L CB -1.182 40.940 42.059 0.105 0.000 0.889 165 L HN 0.676 nan 8.230 nan 0.000 0.433 166 G N -1.242 107.769 108.800 0.352 0.000 2.469 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 166 G C 1.546 176.547 174.900 0.168 0.000 1.150 166 G CA 1.209 46.508 45.100 0.332 0.000 0.763 166 G HN 0.380 nan 8.290 nan 0.000 0.561 167 V N 0.734 120.746 119.914 0.163 0.000 2.343 167 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 167 V C 2.926 179.104 176.094 0.140 0.000 1.051 167 V CA 1.978 64.351 62.300 0.120 0.000 1.036 167 V CB -0.468 31.417 31.823 0.103 0.000 0.654 167 V HN 0.344 nan 8.190 nan 0.000 0.451 168 R N -0.277 120.317 120.500 0.157 0.000 2.096 168 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 168 R C 2.225 178.598 176.300 0.123 0.000 1.127 168 R CA 1.419 57.608 56.100 0.147 0.000 0.968 168 R CB -0.600 29.782 30.300 0.137 0.000 0.861 168 R HN 0.429 nan 8.270 nan 0.000 0.440 169 V N 0.463 120.445 119.914 0.114 0.000 2.427 169 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 169 V C 2.484 178.634 176.094 0.093 0.000 1.051 169 V CA 1.493 63.838 62.300 0.075 0.000 1.048 169 V CB -0.482 31.377 31.823 0.060 0.000 0.666 169 V HN 0.445 nan 8.190 nan 0.000 0.456 170 C N -0.008 119.382 119.300 0.151 0.000 2.425 170 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 170 C C 2.670 177.837 174.990 0.297 0.000 1.280 170 C CA 0.927 60.112 59.018 0.279 0.000 1.744 170 C CB -1.013 26.921 27.740 0.322 0.000 1.989 170 C HN 0.624 nan 8.230 nan 0.000 0.491 171 E N 0.777 121.104 120.200 0.212 0.000 2.077 171 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 171 E C 2.159 178.885 176.600 0.211 0.000 0.989 171 E CA 1.148 57.683 56.400 0.226 0.000 0.800 171 E CB -0.132 29.710 29.700 0.236 0.000 0.746 171 E HN 0.633 nan 8.360 nan 0.000 0.452 172 K N 0.393 120.889 120.400 0.160 0.000 2.026 172 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 172 K C 2.224 178.899 176.600 0.124 0.000 1.048 172 K CA 1.416 57.783 56.287 0.134 0.000 0.929 172 K CB -0.129 32.380 32.500 0.014 0.000 0.713 172 K HN 0.114 nan 8.250 nan 0.000 0.439 173 M N 0.293 119.936 119.600 0.072 0.000 2.082 173 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 173 M C 2.431 178.797 176.300 0.111 0.000 1.069 173 M CA 1.875 57.167 55.300 -0.014 0.000 1.102 173 M CB -0.412 32.024 32.600 -0.274 0.000 1.336 173 M HN 0.243 nan 8.290 nan 0.000 0.404 174 A N -0.668 122.326 122.820 0.289 0.000 1.970 174 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 174 A C 1.856 179.540 177.584 0.165 0.000 1.170 174 A CA 1.096 53.325 52.037 0.321 0.000 0.645 174 A CB -0.138 19.076 19.000 0.358 0.000 0.816 174 A HN 0.501 nan 8.150 nan 0.000 0.447 175 L N -3.245 118.064 121.223 0.144 0.000 3.039 175 L HA 0.189 4.529 4.340 -0.000 0.000 0.269 175 L C 1.835 178.739 176.870 0.058 0.000 1.169 175 L CA 0.032 54.898 54.840 0.045 0.000 0.986 175 L CB 0.083 42.152 42.059 0.018 0.000 1.377 175 L HN 0.438 nan 8.230 nan 0.000 0.575 176 Y N 1.506 121.822 120.300 0.027 0.000 2.128 176 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 176 Y C 2.203 178.131 175.900 0.047 0.000 1.154 176 Y CA 2.308 60.438 58.100 0.050 0.000 1.149 176 Y CB 0.070 38.552 38.460 0.036 0.000 0.976 176 Y HN 0.220 nan 8.280 nan 0.000 0.505 177 D N -0.714 119.703 120.400 0.029 0.000 2.117 177 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 177 D C 2.235 178.458 176.300 -0.129 0.000 0.987 177 D CA 1.441 55.400 54.000 -0.068 0.000 0.829 177 D CB -0.236 40.578 40.800 0.024 0.000 0.961 177 D HN 0.261 nan 8.370 nan 0.000 0.460 178 V N 0.550 120.393 119.914 -0.119 0.000 2.255 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 178 V C 2.692 178.653 176.094 -0.222 0.000 1.051 178 V CA 1.924 64.120 62.300 -0.174 0.000 1.018 178 V CB -0.765 30.903 31.823 -0.259 0.000 0.641 178 V HN 0.339 nan 8.190 nan 0.000 0.445 179 V N -2.602 117.166 119.914 -0.243 0.000 3.141 179 V HA -0.069 4.051 4.120 -0.000 0.000 0.265 179 V C 1.982 177.926 176.094 -0.250 0.000 1.126 179 V CA 1.990 64.150 62.300 -0.233 0.000 1.141 179 V CB -0.333 31.385 31.823 -0.175 0.000 0.743 179 V HN 0.450 nan 8.190 nan 0.000 0.492 180 S N 0.197 115.739 115.700 -0.263 0.000 2.478 180 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 180 S C 1.786 176.286 174.600 -0.167 0.000 1.008 180 S CA 1.298 59.361 58.200 -0.228 0.000 0.928 180 S CB 0.113 63.108 63.200 -0.341 0.000 0.781 180 S HN 0.788 nan 8.310 nan 0.000 0.518 181 T N 1.063 115.512 114.554 -0.175 0.000 3.019 181 T HA 0.284 4.634 4.350 -0.000 0.000 0.247 181 T C 1.581 176.176 174.700 -0.176 0.000 0.992 181 T CA -0.182 61.833 62.100 -0.142 0.000 1.036 181 T CB -0.096 68.712 68.868 -0.100 0.000 1.063 181 T HN 0.160 nan 8.240 nan 0.000 0.476 182 L N 1.968 123.082 121.223 -0.181 0.000 2.093 182 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 182 L C -1.074 175.637 176.870 -0.265 0.000 1.085 182 L CA 1.351 56.093 54.840 -0.164 0.000 0.755 182 L CB -0.631 41.381 42.059 -0.078 0.000 0.904 182 L HN 0.101 nan 8.230 nan 0.000 0.435 183 P HA -0.221 nan 4.420 nan 0.000 0.217 183 P C 1.256 178.114 177.300 -0.737 0.000 1.150 183 P CA 1.385 64.071 63.100 -0.690 0.000 0.832 183 P CB 0.005 30.979 31.700 -1.210 0.000 0.787 184 Q N -0.554 118.864 119.800 -0.636 0.000 2.123 184 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 184 Q C 2.008 177.874 176.000 -0.223 0.000 0.966 184 Q CA 1.407 57.008 55.803 -0.336 0.000 0.845 184 Q CB -0.586 28.057 28.738 -0.158 0.000 0.907 184 Q HN 0.066 nan 8.270 nan 0.000 0.439 185 A N -0.227 122.472 122.820 -0.202 0.000 1.933 185 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 185 A C 2.094 179.591 177.584 -0.145 0.000 1.175 185 A CA 1.569 53.523 52.037 -0.138 0.000 0.628 185 A CB -0.471 18.463 19.000 -0.111 0.000 0.814 185 A HN 0.304 nan 8.150 nan 0.000 0.444 186 V N -0.945 118.847 119.914 -0.202 0.000 2.446 186 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 186 V C 2.343 178.270 176.094 -0.279 0.000 1.039 186 V CA 1.961 64.137 62.300 -0.206 0.000 1.045 186 V CB -0.447 31.244 31.823 -0.220 0.000 0.681 186 V HN 0.560 nan 8.190 nan 0.000 0.459 187 M N -1.018 118.349 119.600 -0.388 0.000 2.382 187 M HA 0.373 4.853 4.480 -0.000 0.000 0.247 187 M C 1.464 177.642 176.300 -0.204 0.000 1.104 187 M CA 0.765 55.756 55.300 -0.515 0.000 1.030 187 M CB 0.466 32.620 32.600 -0.745 0.000 1.424 187 M HN 0.460 nan 8.290 nan 0.000 0.486 188 G N 1.696 110.408 108.800 -0.147 0.000 2.611 188 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.301 188 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.301 188 G C 0.827 175.682 174.900 -0.074 0.000 1.233 188 G CA 0.843 45.898 45.100 -0.075 0.000 0.993 188 G HN 0.530 nan 8.290 nan 0.000 0.553 189 S N -0.568 115.108 115.700 -0.039 0.000 2.507 189 S HA 0.114 4.584 4.470 -0.000 0.000 0.235 189 S C 2.139 176.612 174.600 -0.211 0.000 0.988 189 S CA 1.850 59.976 58.200 -0.124 0.000 0.944 189 S CB -0.024 63.166 63.200 -0.017 0.000 0.762 189 S HN 0.995 nan 8.310 nan 0.000 0.526 190 S N 0.273 115.963 115.700 -0.017 0.000 2.522 190 S HA 0.132 4.602 4.470 -0.000 0.000 0.227 190 S C 0.170 174.784 174.600 0.024 0.000 0.986 190 S CA -0.148 58.098 58.200 0.077 0.000 0.929 190 S CB -0.397 62.972 63.200 0.282 0.000 0.769 190 S HN 0.700 nan 8.310 nan 0.000 0.529 191 Y N 2.904 123.073 120.300 -0.217 0.000 2.531 191 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 191 Y C 1.263 176.961 175.900 -0.337 0.000 1.024 191 Y CA -1.386 56.560 58.100 -0.256 0.000 1.306 191 Y CB 0.084 38.389 38.460 -0.258 0.000 1.149 191 Y HN 0.058 nan 8.280 nan 0.000 0.527 192 G N 4.662 113.032 108.800 -0.718 0.000 2.422 192 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 192 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 192 G C 1.171 175.552 174.900 -0.864 0.000 1.140 192 G CA 0.217 44.915 45.100 -0.670 0.000 0.775 192 G HN 0.704 nan 8.290 nan 0.000 0.545 193 F N 1.279 120.548 119.950 -1.135 0.000 2.699 193 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 193 F C 2.850 178.461 175.800 -0.315 0.000 1.154 193 F CA 0.917 58.399 58.000 -0.864 0.000 1.457 193 F CB 0.145 38.621 39.000 -0.872 0.000 1.106 193 F HN 0.302 nan 8.300 nan 0.000 0.585 194 Q N -0.271 119.315 119.800 -0.357 0.000 2.472 194 Q HA -0.050 4.290 4.340 -0.000 0.000 0.208 194 Q C -0.537 175.348 176.000 -0.192 0.000 0.958 194 Q CA 0.629 56.307 55.803 -0.208 0.000 0.932 194 Q CB -0.276 28.231 28.738 -0.385 0.000 1.007 194 Q HN 0.419 nan 8.270 nan 0.000 0.508 195 Y N 1.712 122.034 120.300 0.036 0.000 2.360 195 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 195 Y C 0.613 176.397 175.900 -0.193 0.000 1.039 195 Y CA -1.140 56.917 58.100 -0.071 0.000 1.109 195 Y CB 1.559 39.938 38.460 -0.135 0.000 1.201 195 Y HN 0.089 nan 8.280 nan 0.000 0.458 196 S N 2.396 117.823 115.700 -0.453 0.000 2.608 196 S HA 0.176 4.646 4.470 -0.000 0.000 0.261 196 S C -2.027 172.289 174.600 -0.474 0.000 1.314 196 S CA -1.076 56.424 58.200 -1.167 0.000 0.992 196 S CB 1.107 63.609 63.200 -1.163 0.000 0.935 196 S HN 0.432 nan 8.310 nan 0.000 0.564 197 P HA -0.134 nan 4.420 nan 0.000 0.216 197 P C 1.413 178.627 177.300 -0.143 0.000 1.153 197 P CA 1.412 64.399 63.100 -0.189 0.000 0.858 197 P CB 0.037 31.665 31.700 -0.120 0.000 0.789 198 K N -0.282 119.988 120.400 -0.216 0.000 2.057 198 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 198 K C 2.164 178.697 176.600 -0.112 0.000 1.050 198 K CA 1.407 57.624 56.287 -0.115 0.000 0.935 198 K CB -0.182 32.231 32.500 -0.145 0.000 0.715 198 K HN 0.129 nan 8.250 nan 0.000 0.439 199 Q N -0.187 119.526 119.800 -0.145 0.000 2.119 199 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 199 Q C 2.151 177.992 176.000 -0.265 0.000 0.972 199 Q CA 1.173 56.904 55.803 -0.120 0.000 0.847 199 Q CB -0.049 28.698 28.738 0.015 0.000 0.903 199 Q HN 0.239 nan 8.270 nan 0.000 0.433 200 R N 0.462 120.828 120.500 -0.222 0.000 2.073 200 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 200 R C 2.271 178.466 176.300 -0.174 0.000 1.134 200 R CA 1.396 57.340 56.100 -0.260 0.000 0.952 200 R CB -0.458 29.789 30.300 -0.087 0.000 0.850 200 R HN 0.234 nan 8.270 nan 0.000 0.433 201 V N 1.304 121.147 119.914 -0.117 0.000 2.343 201 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 201 V C 2.148 178.151 176.094 -0.151 0.000 1.051 201 V CA 2.496 64.730 62.300 -0.111 0.000 1.036 201 V CB -0.386 31.412 31.823 -0.042 0.000 0.654 201 V HN 0.552 nan 8.190 nan 0.000 0.451 202 E N -0.774 119.352 120.200 -0.123 0.000 2.058 202 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 202 E C 2.112 178.635 176.600 -0.129 0.000 0.997 202 E CA 2.067 58.399 56.400 -0.114 0.000 0.801 202 E CB -0.471 29.188 29.700 -0.069 0.000 0.746 202 E HN 0.724 nan 8.360 nan 0.000 0.450 203 F N 1.079 120.835 119.950 -0.324 0.000 2.134 203 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 203 F C 2.009 177.674 175.800 -0.225 0.000 1.097 203 F CA 1.237 59.039 58.000 -0.331 0.000 1.264 203 F CB -0.016 38.606 39.000 -0.629 0.000 1.001 203 F HN 0.014 nan 8.300 nan 0.000 0.479 204 L N -0.680 120.390 121.223 -0.255 0.000 2.027 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 204 L C 2.360 179.069 176.870 -0.269 0.000 1.074 204 L CA 1.010 55.683 54.840 -0.278 0.000 0.745 204 L CB -0.799 41.147 42.059 -0.188 0.000 0.898 204 L HN 0.023 nan 8.230 nan 0.000 0.433 205 V N 0.097 119.833 119.914 -0.297 0.000 2.307 205 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 205 V C 2.056 178.033 176.094 -0.196 0.000 1.045 205 V CA 2.131 64.232 62.300 -0.331 0.000 1.024 205 V CB -0.754 30.725 31.823 -0.574 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.449 206 N N -0.348 118.226 118.700 -0.211 0.000 2.104 206 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 206 N C 1.811 177.202 175.510 -0.198 0.000 1.024 206 N CA 1.790 54.739 53.050 -0.169 0.000 0.853 206 N CB -0.190 38.209 38.487 -0.147 0.000 1.008 206 N HN 0.456 nan 8.380 nan 0.000 0.424 207 T N 0.392 114.746 114.554 -0.334 0.000 2.708 207 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 207 T C 1.341 175.951 174.700 -0.150 0.000 1.037 207 T CA 0.704 62.602 62.100 -0.336 0.000 1.146 207 T CB -0.326 68.201 68.868 -0.568 0.000 0.865 207 T HN 0.435 nan 8.240 nan 0.000 0.435 208 W N 2.217 123.352 121.300 -0.274 0.000 2.335 208 W HA -0.134 4.526 4.660 -0.000 0.000 0.311 208 W C 1.811 178.243 176.519 -0.146 0.000 1.213 208 W CA 1.325 58.553 57.345 -0.195 0.000 1.274 208 W CB -0.173 29.167 29.460 -0.200 0.000 1.148 208 W HN 0.254 nan 8.180 nan 0.000 0.498 209 K N 0.195 120.603 120.400 0.013 0.000 2.365 209 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 209 K C 2.078 178.618 176.600 -0.099 0.000 1.045 209 K CA 1.405 57.669 56.287 -0.039 0.000 0.962 209 K CB -0.188 32.311 32.500 -0.002 0.000 0.759 209 K HN 0.057 nan 8.250 nan 0.000 0.469 210 S N 0.202 115.828 115.700 -0.124 0.000 2.489 210 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 210 S C 0.555 175.073 174.600 -0.136 0.000 0.995 210 S CA 0.252 58.383 58.200 -0.114 0.000 0.934 210 S CB 0.087 63.221 63.200 -0.109 0.000 0.771 210 S HN -0.074 nan 8.310 nan 0.000 0.522 211 K N 2.351 122.628 120.400 -0.204 0.000 2.205 211 K HA 0.359 4.679 4.320 -0.000 0.000 0.279 211 K C 0.896 177.380 176.600 -0.194 0.000 1.027 211 K CA -0.465 55.689 56.287 -0.222 0.000 0.932 211 K CB 1.181 33.477 32.500 -0.341 0.000 1.032 211 K HN 0.188 nan 8.250 nan 0.000 0.466 212 K N 1.148 121.466 120.400 -0.138 0.000 2.026 212 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 212 K C -0.150 176.376 176.600 -0.124 0.000 1.048 212 K CA 1.235 57.458 56.287 -0.107 0.000 0.929 212 K CB 0.090 32.545 32.500 -0.075 0.000 0.713 212 K HN 0.522 nan 8.250 nan 0.000 0.439 213 C N 2.865 122.080 119.300 -0.143 0.000 2.654 213 C HA 0.504 4.963 4.460 -0.000 0.000 0.315 213 C C -2.753 172.105 174.990 -0.220 0.000 1.054 213 C CA -2.442 56.488 59.018 -0.148 0.000 1.419 213 C CB 0.967 28.659 27.740 -0.080 0.000 1.889 213 C HN 0.306 nan 8.230 nan 0.000 0.447 214 P HA 0.265 nan 4.420 nan 0.000 0.279 214 P C -0.770 176.210 177.300 -0.533 0.000 1.239 214 P CA 0.058 62.698 63.100 -0.767 0.000 0.789 214 P CB 1.133 31.744 31.700 -1.816 0.000 0.933 215 M N 2.438 121.816 119.600 -0.370 0.000 2.386 215 M HA 0.642 5.122 4.480 -0.000 0.000 0.293 215 M C -1.187 175.067 176.300 -0.076 0.000 1.120 215 M CA -0.295 54.881 55.300 -0.207 0.000 0.909 215 M CB 2.389 34.924 32.600 -0.109 0.000 1.661 215 M HN 0.561 nan 8.290 nan 0.000 0.452 216 G N 3.908 112.763 108.800 0.091 0.000 2.619 216 G HA2 0.841 4.801 3.960 -0.000 0.000 0.296 216 G HA3 0.841 4.801 3.960 -0.000 0.000 0.296 216 G C -1.966 173.010 174.900 0.126 0.000 1.334 216 G CA -0.617 44.560 45.100 0.129 0.000 0.934 216 G HN 0.793 nan 8.290 nan 0.000 0.476 217 F N -0.344 119.564 119.950 -0.070 0.000 2.641 217 F HA 0.784 5.311 4.527 -0.000 0.000 0.308 217 F C -0.148 175.629 175.800 -0.038 0.000 1.105 217 F CA -1.448 56.507 58.000 -0.075 0.000 0.964 217 F CB 1.346 40.280 39.000 -0.111 0.000 1.294 217 F HN 0.624 nan 8.300 nan 0.000 0.442 218 S N 1.231 117.000 115.700 0.114 0.000 2.616 218 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 218 S C -1.504 173.292 174.600 0.327 0.000 1.234 218 S CA -0.565 57.689 58.200 0.090 0.000 1.028 218 S CB 1.621 64.854 63.200 0.056 0.000 0.988 218 S HN 0.868 nan 8.310 nan 0.000 0.522 219 Y N 1.188 121.597 120.300 0.182 0.000 2.326 219 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 219 Y C -1.146 174.879 175.900 0.208 0.000 0.973 219 Y CA -0.886 57.385 58.100 0.285 0.000 1.162 219 Y CB 1.416 40.152 38.460 0.460 0.000 1.147 219 Y HN 0.853 nan 8.280 nan 0.000 0.456 220 D N 4.534 124.785 120.400 -0.249 0.000 2.412 220 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 220 D C -0.710 175.442 176.300 -0.247 0.000 1.093 220 D CA -0.064 53.854 54.000 -0.138 0.000 0.850 220 D CB 0.983 41.733 40.800 -0.082 0.000 1.046 220 D HN 0.476 nan 8.370 nan 0.000 0.507 221 T N 3.688 118.266 114.554 0.041 0.000 2.851 221 T HA 0.121 4.471 4.350 -0.000 0.000 0.298 221 T C 0.531 175.314 174.700 0.139 0.000 0.977 221 T CA -0.394 61.809 62.100 0.170 0.000 1.126 221 T CB 0.606 69.787 68.868 0.521 0.000 0.916 221 T HN 0.310 nan 8.240 nan 0.000 0.529 222 R N 2.170 122.714 120.500 0.073 0.000 2.370 222 R HA 0.152 4.492 4.340 -0.000 0.000 0.309 222 R C -0.134 176.260 176.300 0.157 0.000 1.059 222 R CA -0.280 55.861 56.100 0.068 0.000 0.981 222 R CB -0.563 29.728 30.300 -0.014 0.000 0.972 222 R HN 0.926 nan 8.270 nan 0.000 0.437 223 C N 5.673 125.091 119.300 0.198 0.000 3.514 223 C HA -0.166 4.294 4.460 -0.000 0.000 0.286 223 C C 1.356 176.540 174.990 0.323 0.000 1.302 223 C CA 0.189 59.370 59.018 0.270 0.000 2.239 223 C CB -2.973 24.961 27.740 0.323 0.000 1.429 223 C HN 1.026 nan 8.230 nan 0.000 0.565 224 F N 1.904 121.966 119.950 0.185 0.000 2.087 224 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 224 F C 1.926 177.837 175.800 0.185 0.000 1.100 224 F CA 2.476 60.589 58.000 0.187 0.000 1.226 224 F CB -0.036 39.065 39.000 0.168 0.000 0.983 224 F HN 0.463 nan 8.300 nan 0.000 0.479 225 D N -0.427 120.219 120.400 0.411 0.000 2.133 225 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 225 D C 2.476 178.851 176.300 0.125 0.000 0.997 225 D CA 1.687 55.856 54.000 0.282 0.000 0.840 225 D CB -0.558 40.408 40.800 0.276 0.000 0.947 225 D HN 0.242 nan 8.370 nan 0.000 0.452 226 S N -0.711 115.082 115.700 0.156 0.000 2.447 226 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 226 S C 1.982 176.555 174.600 -0.046 0.000 1.006 226 S CA 1.417 59.630 58.200 0.022 0.000 0.957 226 S CB -0.223 63.042 63.200 0.108 0.000 0.773 226 S HN 0.542 nan 8.310 nan 0.000 0.507 227 T N -0.644 113.953 114.554 0.071 0.000 3.088 227 T HA 0.141 4.491 4.350 -0.000 0.000 0.259 227 T C 0.574 175.204 174.700 -0.117 0.000 1.122 227 T CA 0.005 62.131 62.100 0.044 0.000 1.095 227 T CB -0.350 68.502 68.868 -0.026 0.000 0.930 227 T HN 0.018 nan 8.240 nan 0.000 0.508 228 V N 4.078 123.890 119.914 -0.169 0.000 2.479 228 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 228 V C 1.159 177.204 176.094 -0.081 0.000 1.031 228 V CA -0.229 61.995 62.300 -0.127 0.000 1.038 228 V CB 0.081 31.874 31.823 -0.050 0.000 0.981 228 V HN 0.717 nan 8.190 nan 0.000 0.478 229 T N 1.254 115.773 114.554 -0.058 0.000 2.912 229 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 229 T C 0.937 175.618 174.700 -0.031 0.000 0.989 229 T CA -0.622 61.447 62.100 -0.052 0.000 0.995 229 T CB 1.405 70.247 68.868 -0.043 0.000 1.077 229 T HN 0.555 nan 8.240 nan 0.000 0.531 230 E N 0.533 120.714 120.200 -0.031 0.000 2.085 230 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 230 E C 2.328 178.927 176.600 -0.003 0.000 0.994 230 E CA 1.427 57.821 56.400 -0.011 0.000 0.801 230 E CB -0.482 29.210 29.700 -0.013 0.000 0.743 230 E HN 0.646 nan 8.360 nan 0.000 0.453 231 S N 0.457 116.149 115.700 -0.013 0.000 2.359 231 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 231 S C 1.474 176.081 174.600 0.011 0.000 1.035 231 S CA 1.708 59.903 58.200 -0.007 0.000 1.018 231 S CB -0.379 62.804 63.200 -0.028 0.000 0.876 231 S HN 0.181 nan 8.310 nan 0.000 0.448 232 D N 0.966 121.373 120.400 0.011 0.000 2.123 232 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 232 D C 1.876 178.188 176.300 0.019 0.000 0.992 232 D CA 1.226 55.248 54.000 0.036 0.000 0.833 232 D CB -0.412 40.405 40.800 0.029 0.000 0.954 232 D HN 0.479 nan 8.370 nan 0.000 0.455 233 I N 0.457 121.038 120.570 0.017 0.000 2.315 233 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 233 I C 2.438 178.559 176.117 0.007 0.000 1.117 233 I CA 0.849 62.162 61.300 0.023 0.000 1.404 233 I CB 0.003 38.040 38.000 0.061 0.000 1.071 233 I HN -0.123 nan 8.210 nan 0.000 0.419 234 R N -0.151 120.355 120.500 0.010 0.000 2.115 234 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 234 R C 2.288 178.569 176.300 -0.030 0.000 1.100 234 R CA 0.905 57.006 56.100 0.001 0.000 0.980 234 R CB -0.296 30.009 30.300 0.009 0.000 0.875 234 R HN 0.191 nan 8.270 nan 0.000 0.445 235 V N 1.279 121.180 119.914 -0.023 0.000 2.343 235 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 235 V C 2.337 178.350 176.094 -0.136 0.000 1.051 235 V CA 1.970 64.248 62.300 -0.038 0.000 1.036 235 V CB -0.454 31.390 31.823 0.035 0.000 0.654 235 V HN 0.403 nan 8.190 nan 0.000 0.451 236 E N 0.153 120.244 120.200 -0.182 0.000 2.070 236 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 236 E C 2.300 178.468 176.600 -0.721 0.000 1.004 236 E CA 1.879 58.028 56.400 -0.419 0.000 0.805 236 E CB -0.213 29.293 29.700 -0.323 0.000 0.744 236 E HN 0.698 nan 8.360 nan 0.000 0.451 237 E N 0.156 120.126 120.200 -0.384 0.000 2.118 237 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 237 E C 2.109 178.627 176.600 -0.137 0.000 0.992 237 E CA 1.492 57.770 56.400 -0.203 0.000 0.804 237 E CB -0.110 29.606 29.700 0.026 0.000 0.741 237 E HN 0.329 nan 8.360 nan 0.000 0.458 238 S N 0.182 115.807 115.700 -0.125 0.000 2.399 238 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 238 S C 2.018 176.573 174.600 -0.074 0.000 1.022 238 S CA 0.917 59.078 58.200 -0.065 0.000 0.983 238 S CB -0.465 62.706 63.200 -0.049 0.000 0.803 238 S HN 0.312 nan 8.310 nan 0.000 0.480 239 I N 0.043 120.519 120.570 -0.158 0.000 2.233 239 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 239 I C 2.288 178.411 176.117 0.011 0.000 1.093 239 I CA 1.184 62.416 61.300 -0.114 0.000 1.380 239 I CB -0.524 37.370 38.000 -0.175 0.000 1.067 239 I HN 0.212 nan 8.210 nan 0.000 0.413 240 Y N 1.137 121.430 120.300 -0.011 0.000 2.207 240 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 240 Y C 2.615 178.517 175.900 0.004 0.000 1.156 240 Y CA 0.709 58.806 58.100 -0.004 0.000 1.182 240 Y CB -1.074 37.396 38.460 0.017 0.000 0.979 240 Y HN 0.269 nan 8.280 nan 0.000 0.521 241 Q N -1.360 118.533 119.800 0.155 0.000 2.488 241 Q HA -0.094 4.246 4.340 -0.000 0.000 0.211 241 Q C 2.178 178.213 176.000 0.058 0.000 0.967 241 Q CA 0.782 56.641 55.803 0.093 0.000 0.926 241 Q CB -0.597 28.179 28.738 0.063 0.000 0.992 241 Q HN 0.511 nan 8.270 nan 0.000 0.506 242 C N 0.066 119.396 119.300 0.049 0.000 2.481 242 C HA 0.021 4.481 4.460 -0.000 0.000 0.275 242 C C 1.503 176.510 174.990 0.029 0.000 1.419 242 C CA -0.808 58.226 59.018 0.028 0.000 1.773 242 C CB -0.712 27.035 27.740 0.012 0.000 1.862 242 C HN 0.393 nan 8.230 nan 0.000 0.530 243 C N 2.050 121.377 119.300 0.045 0.000 2.703 243 C HA 0.078 4.538 4.460 -0.000 0.000 0.411 243 C C 0.693 175.700 174.990 0.028 0.000 1.290 243 C CA -0.350 58.687 59.018 0.031 0.000 2.054 243 C CB -0.369 27.392 27.740 0.035 0.000 2.732 243 C HN 0.519 nan 8.230 nan 0.000 0.650 244 D N 1.551 121.962 120.400 0.019 0.000 2.371 244 D HA 0.346 4.986 4.640 -0.000 0.000 0.256 244 D C -0.841 175.475 176.300 0.026 0.000 1.193 244 D CA 0.449 54.461 54.000 0.020 0.000 0.881 244 D CB 0.412 41.221 40.800 0.013 0.000 1.143 244 D HN 0.409 nan 8.370 nan 0.000 0.473 245 L N 2.383 123.626 121.223 0.033 0.000 2.422 245 L HA 0.483 4.823 4.340 -0.000 0.000 0.264 245 L C 0.226 177.125 176.870 0.048 0.000 0.984 245 L CA -1.082 53.785 54.840 0.044 0.000 0.819 245 L CB 1.949 44.041 42.059 0.054 0.000 1.330 245 L HN 0.392 nan 8.230 nan 0.000 0.410 246 A N 2.932 125.787 122.820 0.058 0.000 2.483 246 A HA 0.307 4.627 4.320 -0.000 0.000 0.238 246 A C -1.779 175.850 177.584 0.074 0.000 1.070 246 A CA -0.693 51.383 52.037 0.065 0.000 0.770 246 A CB -0.193 18.854 19.000 0.078 0.000 1.008 246 A HN 0.632 nan 8.150 nan 0.000 0.497 247 P HA -0.183 nan 4.420 nan 0.000 0.215 247 P C 1.046 178.386 177.300 0.066 0.000 1.157 247 P CA 1.747 64.879 63.100 0.054 0.000 0.874 247 P CB 0.105 31.832 31.700 0.045 0.000 0.790 248 E N -0.697 119.573 120.200 0.116 0.000 2.150 248 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 248 E C 2.069 178.768 176.600 0.165 0.000 0.985 248 E CA 1.009 57.501 56.400 0.153 0.000 0.814 248 E CB -0.460 29.449 29.700 0.348 0.000 0.752 248 E HN 0.165 nan 8.360 nan 0.000 0.466 249 A N 1.635 124.588 122.820 0.221 0.000 1.902 249 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 249 A C 2.077 179.714 177.584 0.089 0.000 1.181 249 A CA 1.111 53.270 52.037 0.204 0.000 0.623 249 A CB -0.341 18.765 19.000 0.178 0.000 0.818 249 A HN 0.066 nan 8.150 nan 0.000 0.443 250 R N -1.181 119.358 120.500 0.065 0.000 2.083 250 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 250 R C 2.527 178.830 176.300 0.005 0.000 1.137 250 R CA 1.849 57.974 56.100 0.042 0.000 0.951 250 R CB -0.261 30.060 30.300 0.035 0.000 0.851 250 R HN 0.635 nan 8.270 nan 0.000 0.434 251 Q N 0.438 120.219 119.800 -0.031 0.000 2.079 251 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 251 Q C 1.881 177.790 176.000 -0.152 0.000 0.974 251 Q CA 1.964 57.716 55.803 -0.086 0.000 0.840 251 Q CB -0.263 28.410 28.738 -0.109 0.000 0.898 251 Q HN 0.322 nan 8.270 nan 0.000 0.430 252 A N 0.239 122.919 122.820 -0.233 0.000 1.908 252 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 252 A C 2.153 179.653 177.584 -0.140 0.000 1.181 252 A CA 1.629 53.461 52.037 -0.343 0.000 0.627 252 A CB -0.792 17.889 19.000 -0.533 0.000 0.818 252 A HN 0.486 nan 8.150 nan 0.000 0.445 253 I N -1.276 119.279 120.570 -0.024 0.000 2.252 253 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 253 I C 2.668 178.822 176.117 0.062 0.000 1.102 253 I CA 1.651 62.996 61.300 0.074 0.000 1.385 253 I CB -0.214 37.865 38.000 0.132 0.000 1.064 253 I HN 0.342 nan 8.210 nan 0.000 0.414 254 R N 0.902 121.412 120.500 0.016 0.000 2.073 254 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 254 R C 2.310 178.588 176.300 -0.036 0.000 1.134 254 R CA 2.078 58.182 56.100 0.006 0.000 0.952 254 R CB -0.417 29.877 30.300 -0.010 0.000 0.850 254 R HN 0.139 nan 8.270 nan 0.000 0.433 255 S N 0.362 116.009 115.700 -0.089 0.000 2.355 255 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 255 S C 1.816 176.321 174.600 -0.158 0.000 1.031 255 S CA 1.330 59.456 58.200 -0.122 0.000 0.993 255 S CB -0.265 62.835 63.200 -0.166 0.000 0.859 255 S HN 0.263 nan 8.310 nan 0.000 0.453 256 L N 1.052 122.151 121.223 -0.206 0.000 2.083 256 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 256 L C 2.690 179.284 176.870 -0.460 0.000 1.083 256 L CA 1.178 55.776 54.840 -0.402 0.000 0.752 256 L CB -1.116 40.657 42.059 -0.476 0.000 0.899 256 L HN 0.305 nan 8.230 nan 0.000 0.433 257 T N -0.887 113.591 114.554 -0.127 0.000 2.652 257 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 257 T C 1.769 176.475 174.700 0.011 0.000 1.039 257 T CA 1.346 63.494 62.100 0.080 0.000 1.153 257 T CB -0.103 68.861 68.868 0.161 0.000 0.863 257 T HN 0.301 nan 8.240 nan 0.000 0.428 258 E N 0.683 120.867 120.200 -0.026 0.000 2.216 258 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 258 E C 2.273 178.850 176.600 -0.038 0.000 0.988 258 E CA 0.617 57.006 56.400 -0.018 0.000 0.834 258 E CB -0.022 29.667 29.700 -0.019 0.000 0.772 258 E HN 0.453 nan 8.360 nan 0.000 0.479 259 R N -0.489 119.958 120.500 -0.088 0.000 2.237 259 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 259 R C 1.714 177.948 176.300 -0.111 0.000 0.956 259 R CA 0.248 56.295 56.100 -0.088 0.000 1.029 259 R CB 0.401 30.639 30.300 -0.103 0.000 0.972 259 R HN 0.024 nan 8.270 nan 0.000 0.493 260 L N -2.400 118.719 121.223 -0.173 0.000 2.658 260 L HA 0.192 4.532 4.340 -0.000 0.000 0.201 260 L C 1.157 178.006 176.870 -0.036 0.000 1.050 260 L CA 0.631 55.370 54.840 -0.170 0.000 0.893 260 L CB -0.194 41.682 42.059 -0.304 0.000 1.503 260 L HN -0.150 nan 8.230 nan 0.000 0.485 261 Y N 1.562 121.877 120.300 0.025 0.000 2.181 261 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 261 Y C 2.502 178.410 175.900 0.014 0.000 1.146 261 Y CA 1.613 59.736 58.100 0.038 0.000 1.164 261 Y CB -1.077 37.426 38.460 0.072 0.000 0.982 261 Y HN 0.389 nan 8.280 nan 0.000 0.515 262 I N -2.639 118.018 120.570 0.145 0.000 2.928 262 I HA 0.376 4.546 4.170 -0.000 0.000 0.266 262 I C 1.054 177.187 176.117 0.027 0.000 1.234 262 I CA 0.945 62.290 61.300 0.074 0.000 1.483 262 I CB -0.351 37.681 38.000 0.054 0.000 1.097 262 I HN 0.110 nan 8.210 nan 0.000 0.455 263 G N -0.438 108.361 108.800 -0.001 0.000 2.359 263 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 263 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 263 G C -0.781 173.989 174.900 -0.217 0.000 1.300 263 G CA -0.283 44.763 45.100 -0.090 0.000 0.888 263 G HN 0.789 nan 8.290 nan 0.000 0.541 264 G N -1.012 107.401 108.800 -0.646 0.000 2.337 264 G HA2 0.686 4.646 3.960 -0.000 0.000 0.298 264 G HA3 0.686 4.646 3.960 -0.000 0.000 0.298 264 G C -3.445 170.751 174.900 -1.173 0.000 1.335 264 G CA 0.176 44.776 45.100 -0.834 0.000 0.875 264 G HN 0.856 nan 8.290 nan 0.000 0.579 265 P HA 0.433 nan 4.420 nan 0.000 0.271 265 P C -0.526 176.648 177.300 -0.210 0.000 1.218 265 P CA -0.065 62.837 63.100 -0.330 0.000 0.780 265 P CB 1.068 32.726 31.700 -0.070 0.000 0.901 266 L N 2.259 123.419 121.223 -0.105 0.000 2.313 266 L HA 0.437 4.777 4.340 -0.000 0.000 0.283 266 L C 0.472 177.342 176.870 -0.001 0.000 1.013 266 L CA -0.257 54.560 54.840 -0.039 0.000 0.816 266 L CB 1.685 43.769 42.059 0.042 0.000 1.236 266 L HN 0.269 nan 8.230 nan 0.000 0.419 267 T N 1.424 115.958 114.554 -0.033 0.000 2.829 267 T HA 0.340 4.689 4.350 -0.000 0.000 0.280 267 T C -0.139 174.545 174.700 -0.027 0.000 0.999 267 T CA -0.833 61.253 62.100 -0.023 0.000 0.983 267 T CB 1.475 70.315 68.868 -0.046 0.000 0.968 267 T HN 0.641 nan 8.240 nan 0.000 0.446 268 N N 0.689 119.389 118.700 0.000 0.000 2.364 268 N HA 0.120 4.860 4.740 -0.000 0.000 0.264 268 N C 1.421 176.924 175.510 -0.011 0.000 1.263 268 N CA -0.341 52.710 53.050 0.002 0.000 0.959 268 N CB 0.058 38.556 38.487 0.018 0.000 1.204 268 N HN 0.462 nan 8.380 nan 0.000 0.550 269 S N -1.334 114.369 115.700 0.004 0.000 2.474 269 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 269 S C 0.958 175.558 174.600 0.000 0.000 0.997 269 S CA 0.617 58.822 58.200 0.009 0.000 0.949 269 S CB -0.430 62.787 63.200 0.030 0.000 0.766 269 S HN 0.623 nan 8.310 nan 0.000 0.517 270 K N 0.645 121.044 120.400 -0.000 0.000 2.444 270 K HA 0.291 4.611 4.320 -0.000 0.000 0.193 270 K C 1.174 177.768 176.600 -0.010 0.000 1.024 270 K CA 0.347 56.632 56.287 -0.004 0.000 1.077 270 K CB -0.069 32.432 32.500 0.002 0.000 0.833 270 K HN 0.518 nan 8.250 nan 0.000 0.517 271 G N 1.813 110.604 108.800 -0.015 0.000 2.143 271 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.249 271 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.249 271 G C -0.319 174.577 174.900 -0.008 0.000 0.981 271 G CA -0.088 44.999 45.100 -0.021 0.000 0.665 271 G HN 0.351 nan 8.290 nan 0.000 0.528 272 Q N -0.177 119.625 119.800 0.003 0.000 2.235 272 Q HA 0.438 4.778 4.340 -0.000 0.000 0.250 272 Q C 0.183 176.199 176.000 0.027 0.000 0.909 272 Q CA -0.806 55.006 55.803 0.016 0.000 0.910 272 Q CB 0.955 29.705 28.738 0.020 0.000 1.223 272 Q HN 0.239 nan 8.270 nan 0.000 0.432 273 N N 1.049 119.771 118.700 0.036 0.000 2.416 273 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 273 N C -0.348 175.213 175.510 0.085 0.000 1.195 273 N CA 0.087 53.168 53.050 0.052 0.000 0.943 273 N CB 0.399 38.918 38.487 0.053 0.000 1.115 273 N HN 0.593 nan 8.380 nan 0.000 0.481 274 C N 2.344 121.710 119.300 0.110 0.000 2.563 274 C HA 0.517 4.977 4.460 -0.000 0.000 0.268 274 C C 1.324 176.480 174.990 0.277 0.000 1.365 274 C CA 0.701 59.837 59.018 0.197 0.000 1.754 274 C CB -1.475 26.404 27.740 0.232 0.000 1.932 274 C HN 0.935 nan 8.230 nan 0.000 0.536 275 G N -1.463 107.433 108.800 0.161 0.000 2.288 275 G HA2 0.210 4.170 3.960 -0.000 0.000 0.227 275 G HA3 0.210 4.170 3.960 -0.000 0.000 0.227 275 G C -1.922 173.012 174.900 0.057 0.000 1.339 275 G CA -0.411 44.746 45.100 0.095 0.000 1.057 275 G HN 0.084 nan 8.290 nan 0.000 0.470 276 Y N 0.665 120.848 120.300 -0.196 0.000 2.479 276 Y HA 0.733 5.282 4.550 -0.000 0.000 0.338 276 Y C -0.038 175.724 175.900 -0.230 0.000 1.055 276 Y CA -0.823 57.179 58.100 -0.163 0.000 1.023 276 Y CB 1.937 40.313 38.460 -0.140 0.000 1.287 276 Y HN 0.722 nan 8.280 nan 0.000 0.447 277 R N 4.753 125.054 120.500 -0.331 0.000 2.407 277 R HA 0.549 4.889 4.340 -0.000 0.000 0.303 277 R C -0.669 175.490 176.300 -0.236 0.000 0.981 277 R CA -0.543 55.349 56.100 -0.347 0.000 0.905 277 R CB 0.901 31.046 30.300 -0.259 0.000 1.099 277 R HN 0.917 nan 8.270 nan 0.000 0.459 278 R N 3.139 123.452 120.500 -0.310 0.000 2.659 278 R HA 0.210 4.550 4.340 -0.000 0.000 0.418 278 R C -0.529 175.635 176.300 -0.226 0.000 1.076 278 R CA -0.323 55.678 56.100 -0.165 0.000 1.093 278 R CB 0.449 30.683 30.300 -0.110 0.000 1.400 278 R HN 0.777 nan 8.270 nan 0.000 0.583 279 C N -1.850 117.271 119.300 -0.298 0.000 3.301 279 C HA 0.622 5.082 4.460 -0.000 0.000 0.367 279 C C -0.240 174.691 174.990 -0.099 0.000 1.980 279 C CA -1.500 57.389 59.018 -0.216 0.000 1.349 279 C CB 1.144 28.696 27.740 -0.313 0.000 2.412 279 C HN 0.309 nan 8.230 nan 0.000 0.451 280 R N 1.183 121.674 120.500 -0.016 0.000 2.489 280 R HA 0.504 4.844 4.340 -0.000 0.000 0.287 280 R C 0.062 176.424 176.300 0.102 0.000 1.053 280 R CA 0.852 56.995 56.100 0.071 0.000 1.036 280 R CB -0.048 30.333 30.300 0.135 0.000 0.966 280 R HN 1.139 nan 8.270 nan 0.000 0.432 281 A N 3.487 126.380 122.820 0.123 0.000 2.366 281 A HA 0.226 4.546 4.320 -0.000 0.000 0.272 281 A C 1.147 178.835 177.584 0.175 0.000 1.135 281 A CA 0.106 52.237 52.037 0.157 0.000 0.804 281 A CB 0.511 19.607 19.000 0.160 0.000 1.064 281 A HN 1.043 nan 8.150 nan 0.000 0.499 282 S N 2.278 118.094 115.700 0.194 0.000 2.402 282 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 282 S C 1.175 175.877 174.600 0.170 0.000 1.021 282 S CA 1.126 59.435 58.200 0.181 0.000 0.974 282 S CB -0.208 63.104 63.200 0.186 0.000 0.800 282 S HN 1.346 nan 8.310 nan 0.000 0.484 283 G N 1.988 110.913 108.800 0.209 0.000 4.294 283 G HA2 0.525 4.485 3.960 -0.000 0.000 0.301 283 G HA3 0.525 4.485 3.960 -0.000 0.000 0.301 283 G C -0.171 174.862 174.900 0.222 0.000 1.321 283 G CA -0.037 45.191 45.100 0.214 0.000 1.190 283 G HN 0.672 nan 8.290 nan 0.000 0.600 284 V N -2.394 117.634 119.914 0.190 0.000 3.046 284 V HA 0.576 4.696 4.120 -0.000 0.000 0.316 284 V C 1.295 177.472 176.094 0.138 0.000 1.104 284 V CA -0.981 61.448 62.300 0.214 0.000 1.006 284 V CB 1.767 33.787 31.823 0.327 0.000 1.058 284 V HN 0.073 nan 8.190 nan 0.000 0.440 285 L N 2.463 123.780 121.223 0.157 0.000 2.131 285 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 285 L C 2.334 179.219 176.870 0.025 0.000 1.092 285 L CA 3.011 57.923 54.840 0.121 0.000 0.759 285 L CB -0.660 41.499 42.059 0.167 0.000 0.903 285 L HN 1.089 nan 8.230 nan 0.000 0.435 286 T N -5.865 108.625 114.554 -0.108 0.000 3.148 286 T HA -0.016 4.334 4.350 -0.000 0.000 0.253 286 T C 1.571 176.220 174.700 -0.085 0.000 1.134 286 T CA 0.811 62.807 62.100 -0.174 0.000 1.051 286 T CB -0.708 67.912 68.868 -0.414 0.000 0.959 286 T HN 0.269 nan 8.240 nan 0.000 0.525 287 T N 1.839 116.372 114.554 -0.035 0.000 2.708 287 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 287 T C 2.229 176.950 174.700 0.036 0.000 1.037 287 T CA 1.637 63.752 62.100 0.025 0.000 1.146 287 T CB -0.551 68.358 68.868 0.068 0.000 0.865 287 T HN 0.545 nan 8.240 nan 0.000 0.435 288 S N -0.110 115.588 115.700 -0.004 0.000 2.355 288 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 288 S C 2.463 177.081 174.600 0.029 0.000 1.031 288 S CA 1.380 59.566 58.200 -0.024 0.000 0.993 288 S CB -0.928 62.156 63.200 -0.194 0.000 0.859 288 S HN 0.676 nan 8.310 nan 0.000 0.453 289 C N 1.364 120.660 119.300 -0.007 0.000 2.432 289 C HA 0.099 4.559 4.460 -0.000 0.000 0.277 289 C C 2.836 177.879 174.990 0.089 0.000 1.249 289 C CA 1.180 60.214 59.018 0.027 0.000 1.725 289 C CB -1.820 25.903 27.740 -0.028 0.000 2.028 289 C HN 0.696 nan 8.230 nan 0.000 0.477 290 G N 0.626 109.488 108.800 0.103 0.000 2.446 290 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 290 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 290 G C 1.512 176.499 174.900 0.145 0.000 1.168 290 G CA 1.167 46.334 45.100 0.112 0.000 0.771 290 G HN 0.603 nan 8.290 nan 0.000 0.551 291 N N 0.384 119.174 118.700 0.150 0.000 2.104 291 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 291 N C 2.406 177.957 175.510 0.069 0.000 1.024 291 N CA 1.668 54.809 53.050 0.152 0.000 0.853 291 N CB -0.749 37.731 38.487 -0.012 0.000 1.008 291 N HN 0.268 nan 8.380 nan 0.000 0.424 292 T N 1.635 116.245 114.554 0.094 0.000 2.737 292 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 292 T C 2.158 176.946 174.700 0.148 0.000 1.038 292 T CA 0.670 62.846 62.100 0.128 0.000 1.144 292 T CB -0.316 68.699 68.868 0.245 0.000 0.866 292 T HN 0.120 nan 8.240 nan 0.000 0.434 293 L N 0.679 121.967 121.223 0.108 0.000 2.046 293 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 293 L C 2.947 179.914 176.870 0.162 0.000 1.077 293 L CA 1.262 56.153 54.840 0.086 0.000 0.747 293 L CB -1.018 41.048 42.059 0.013 0.000 0.896 293 L HN 0.283 nan 8.230 nan 0.000 0.432 294 T N -1.433 113.237 114.554 0.193 0.000 2.777 294 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 294 T C 2.023 176.922 174.700 0.332 0.000 1.040 294 T CA 1.463 63.714 62.100 0.252 0.000 1.141 294 T CB -0.450 68.608 68.868 0.317 0.000 0.868 294 T HN 0.468 nan 8.240 nan 0.000 0.444 295 C N 0.663 120.199 119.300 0.392 0.000 2.432 295 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 295 C C 2.398 177.545 174.990 0.261 0.000 1.249 295 C CA 0.601 59.835 59.018 0.361 0.000 1.725 295 C CB -1.407 26.430 27.740 0.161 0.000 2.028 295 C HN 0.661 nan 8.230 nan 0.000 0.477 296 Y N 0.984 121.349 120.300 0.109 0.000 2.181 296 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 296 Y C 2.158 178.082 175.900 0.039 0.000 1.146 296 Y CA 2.084 60.226 58.100 0.071 0.000 1.164 296 Y CB -0.485 38.003 38.460 0.046 0.000 0.982 296 Y HN 0.357 nan 8.280 nan 0.000 0.515 297 L N 1.019 122.330 121.223 0.147 0.000 2.005 297 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 297 L C 2.103 178.901 176.870 -0.121 0.000 1.072 297 L CA 1.958 56.767 54.840 -0.051 0.000 0.744 297 L CB -0.938 41.059 42.059 -0.103 0.000 0.895 297 L HN 0.118 nan 8.230 nan 0.000 0.433 298 K N -0.229 120.175 120.400 0.007 0.000 2.026 298 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 298 K C 2.098 178.736 176.600 0.064 0.000 1.048 298 K CA 1.479 57.796 56.287 0.050 0.000 0.929 298 K CB -0.498 32.116 32.500 0.190 0.000 0.713 298 K HN 0.502 nan 8.250 nan 0.000 0.439 299 A N 0.999 123.844 122.820 0.042 0.000 1.902 299 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 299 A C 2.240 179.851 177.584 0.046 0.000 1.181 299 A CA 1.971 54.048 52.037 0.067 0.000 0.623 299 A CB -0.907 18.205 19.000 0.187 0.000 0.818 299 A HN 0.257 nan 8.150 nan 0.000 0.443 300 T N 0.277 114.746 114.554 -0.142 0.000 2.737 300 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 300 T C 2.238 176.886 174.700 -0.086 0.000 1.038 300 T CA 1.538 63.517 62.100 -0.201 0.000 1.144 300 T CB -0.439 68.152 68.868 -0.462 0.000 0.866 300 T HN 0.585 nan 8.240 nan 0.000 0.434 301 A N 1.399 124.185 122.820 -0.056 0.000 1.933 301 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 301 A C 2.610 180.254 177.584 0.100 0.000 1.175 301 A CA 1.789 53.854 52.037 0.047 0.000 0.628 301 A CB -1.008 18.033 19.000 0.069 0.000 0.814 301 A HN 0.505 nan 8.150 nan 0.000 0.444 302 A N -1.118 121.767 122.820 0.109 0.000 1.930 302 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 302 A C 2.262 179.856 177.584 0.017 0.000 1.175 302 A CA 1.544 53.521 52.037 -0.100 0.000 0.627 302 A CB -1.198 17.414 19.000 -0.645 0.000 0.815 302 A HN 0.589 nan 8.150 nan 0.000 0.443 303 C N -0.842 118.566 119.300 0.180 0.000 2.429 303 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 303 C C 2.876 177.875 174.990 0.014 0.000 1.262 303 C CA 1.100 60.247 59.018 0.216 0.000 1.733 303 C CB -1.296 26.539 27.740 0.158 0.000 2.010 303 C HN 0.600 nan 8.230 nan 0.000 0.483 304 R N 1.008 121.429 120.500 -0.133 0.000 2.075 304 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 304 R C 2.438 178.465 176.300 -0.455 0.000 1.126 304 R CA 1.555 57.435 56.100 -0.367 0.000 0.963 304 R CB -0.547 29.374 30.300 -0.632 0.000 0.858 304 R HN 0.535 nan 8.270 nan 0.000 0.435 305 A N 1.312 123.920 122.820 -0.355 0.000 1.908 305 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 305 A C 2.231 179.798 177.584 -0.029 0.000 1.181 305 A CA 1.805 53.785 52.037 -0.094 0.000 0.627 305 A CB -0.494 18.500 19.000 -0.009 0.000 0.818 305 A HN 0.403 nan 8.150 nan 0.000 0.445 306 A N -1.597 121.219 122.820 -0.007 0.000 2.238 306 A HA 0.263 4.583 4.320 -0.000 0.000 0.208 306 A C 1.054 178.654 177.584 0.027 0.000 1.177 306 A CA 0.851 52.911 52.037 0.038 0.000 0.804 306 A CB -0.411 18.665 19.000 0.127 0.000 0.823 306 A HN 0.504 nan 8.150 nan 0.000 0.482 307 K N -1.484 118.917 120.400 0.003 0.000 3.069 307 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 307 K C -0.884 175.725 176.600 0.014 0.000 1.082 307 K CA 0.250 56.539 56.287 0.004 0.000 0.782 307 K CB -1.763 30.745 32.500 0.013 0.000 1.230 307 K HN 0.342 nan 8.250 nan 0.000 0.488 308 L N 1.472 122.712 121.223 0.030 0.000 2.485 308 L HA 0.013 4.353 4.340 -0.000 0.000 0.275 308 L C 0.911 177.789 176.870 0.014 0.000 1.207 308 L CA 1.028 55.887 54.840 0.032 0.000 0.855 308 L CB 0.431 42.530 42.059 0.066 0.000 1.114 308 L HN 0.082 nan 8.230 nan 0.000 0.485 309 Q N 2.151 121.954 119.800 0.005 0.000 2.282 309 Q HA 0.239 4.579 4.340 -0.000 0.000 0.260 309 Q C -0.608 175.381 176.000 -0.018 0.000 0.964 309 Q CA -0.576 55.224 55.803 -0.006 0.000 0.880 309 Q CB 1.523 30.255 28.738 -0.009 0.000 1.286 309 Q HN 0.524 nan 8.270 nan 0.000 0.445 310 D N 0.351 120.740 120.400 -0.018 0.000 2.689 310 D HA -0.159 4.481 4.640 -0.000 0.000 0.237 310 D C -0.728 175.552 176.300 -0.035 0.000 1.148 310 D CA 0.510 54.494 54.000 -0.028 0.000 0.656 310 D CB -1.522 39.252 40.800 -0.044 0.000 1.050 310 D HN 0.474 nan 8.370 nan 0.000 0.426 311 C N 0.565 119.853 119.300 -0.020 0.000 2.632 311 C HA 0.399 4.859 4.460 -0.000 0.000 0.415 311 C C 1.151 176.131 174.990 -0.016 0.000 1.332 311 C CA -0.048 58.954 59.018 -0.026 0.000 1.874 311 C CB 0.463 28.198 27.740 -0.010 0.000 2.596 311 C HN 0.305 nan 8.230 nan 0.000 0.590 312 T N 5.729 120.264 114.554 -0.031 0.000 2.809 312 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 312 T C -0.319 174.397 174.700 0.026 0.000 0.992 312 T CA -0.249 61.863 62.100 0.020 0.000 0.957 312 T CB 0.871 69.726 68.868 -0.020 0.000 0.942 312 T HN 0.536 nan 8.240 nan 0.000 0.439 313 M N 2.989 122.650 119.600 0.101 0.000 2.644 313 M HA 0.656 5.136 4.480 -0.000 0.000 0.316 313 M C -1.232 175.187 176.300 0.198 0.000 1.200 313 M CA -1.167 54.183 55.300 0.083 0.000 0.944 313 M CB 1.941 34.571 32.600 0.051 0.000 1.691 313 M HN 0.315 nan 8.290 nan 0.000 0.471 314 L N 2.378 123.680 121.223 0.131 0.000 2.404 314 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 314 L C -1.507 175.376 176.870 0.022 0.000 0.980 314 L CA -0.465 54.449 54.840 0.123 0.000 0.836 314 L CB 1.811 43.965 42.059 0.159 0.000 1.238 314 L HN 0.482 nan 8.230 nan 0.000 0.408 315 V N 4.314 124.224 119.914 -0.007 0.000 2.487 315 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 315 V C -0.706 175.238 176.094 -0.249 0.000 1.028 315 V CA -0.622 61.656 62.300 -0.037 0.000 0.860 315 V CB 1.903 33.801 31.823 0.126 0.000 0.991 315 V HN 0.784 nan 8.190 nan 0.000 0.427 316 N N 3.668 122.175 118.700 -0.322 0.000 2.664 316 N HA 0.608 5.348 4.740 -0.000 0.000 0.257 316 N C 0.573 175.977 175.510 -0.176 0.000 1.108 316 N CA 0.560 53.224 53.050 -0.643 0.000 0.822 316 N CB 1.698 39.685 38.487 -0.833 0.000 1.199 316 N HN 1.055 nan 8.380 nan 0.000 0.529 317 G N 2.348 111.194 108.800 0.077 0.000 2.622 317 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.307 317 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.307 317 G C 0.546 175.314 174.900 -0.220 0.000 1.226 317 G CA 0.786 45.905 45.100 0.031 0.000 0.997 317 G HN 0.616 nan 8.290 nan 0.000 0.551 318 D N 1.395 121.584 120.400 -0.352 0.000 2.340 318 D HA 0.105 4.745 4.640 -0.000 0.000 0.220 318 D C 0.208 176.393 176.300 -0.192 0.000 1.039 318 D CA 0.641 54.267 54.000 -0.623 0.000 0.866 318 D CB -0.208 40.190 40.800 -0.670 0.000 0.913 318 D HN 0.449 nan 8.370 nan 0.000 0.523 319 D N 0.676 121.014 120.400 -0.104 0.000 2.277 319 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 319 D C -0.700 175.591 176.300 -0.015 0.000 1.134 319 D CA -0.401 53.580 54.000 -0.032 0.000 0.863 319 D CB 1.850 42.620 40.800 -0.050 0.000 1.143 319 D HN 0.087 nan 8.370 nan 0.000 0.458 320 L N 3.901 125.156 121.223 0.052 0.000 2.409 320 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 320 L C -1.533 175.338 176.870 0.002 0.000 0.980 320 L CA -0.752 54.126 54.840 0.063 0.000 0.826 320 L CB 1.967 44.139 42.059 0.189 0.000 1.268 320 L HN 0.111 nan 8.230 nan 0.000 0.407 321 V N 6.150 126.019 119.914 -0.074 0.000 2.656 321 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 321 V C -1.481 174.439 176.094 -0.290 0.000 1.051 321 V CA -0.237 61.951 62.300 -0.187 0.000 0.893 321 V CB 2.255 34.005 31.823 -0.121 0.000 0.999 321 V HN 0.851 nan 8.190 nan 0.000 0.426 322 V N 7.261 126.805 119.914 -0.618 0.000 2.604 322 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 322 V C -0.936 174.896 176.094 -0.436 0.000 1.043 322 V CA -0.463 61.503 62.300 -0.558 0.000 0.888 322 V CB 1.810 33.231 31.823 -0.671 0.000 0.995 322 V HN 0.821 nan 8.190 nan 0.000 0.429 323 I N 6.611 127.056 120.570 -0.207 0.000 2.465 323 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 323 I C 0.050 176.093 176.117 -0.123 0.000 1.014 323 I CA -0.395 60.837 61.300 -0.113 0.000 1.093 323 I CB 1.680 39.660 38.000 -0.034 0.000 1.267 323 I HN 1.077 nan 8.210 nan 0.000 0.431 324 C N 2.310 121.538 119.300 -0.120 0.000 3.336 324 C HA 0.578 5.038 4.460 -0.000 0.000 0.352 324 C C -0.626 174.289 174.990 -0.125 0.000 1.567 324 C CA -0.923 58.038 59.018 -0.095 0.000 1.328 324 C CB 1.833 29.555 27.740 -0.030 0.000 1.922 324 C HN 0.627 nan 8.230 nan 0.000 0.439 325 E N 1.675 121.822 120.200 -0.088 0.000 2.229 325 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 325 E C -0.042 176.533 176.600 -0.041 0.000 1.030 325 E CA 0.420 56.768 56.400 -0.086 0.000 0.836 325 E CB 1.795 31.455 29.700 -0.067 0.000 1.068 325 E HN 0.702 nan 8.360 nan 0.000 0.401 326 S N 1.529 117.212 115.700 -0.028 0.000 2.592 326 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 326 S C 0.438 175.049 174.600 0.019 0.000 1.326 326 S CA 0.095 58.320 58.200 0.042 0.000 1.024 326 S CB 0.736 64.007 63.200 0.118 0.000 0.921 326 S HN 0.544 nan 8.310 nan 0.000 0.527 327 A N 2.713 125.553 122.820 0.033 0.000 2.538 327 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 327 A C 0.774 178.363 177.584 0.008 0.000 1.231 327 A CA 0.264 52.308 52.037 0.012 0.000 0.948 327 A CB -0.639 18.368 19.000 0.012 0.000 1.110 327 A HN 1.826 nan 8.150 nan 0.000 0.529 328 G N -1.723 107.083 108.800 0.010 0.000 2.576 328 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 328 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 328 G C 0.338 175.244 174.900 0.009 0.000 1.242 328 G CA -0.166 44.924 45.100 -0.017 0.000 0.819 328 G HN 0.324 nan 8.290 nan 0.000 0.655 329 T N 0.422 114.952 114.554 -0.039 0.000 2.684 329 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 329 T C 2.348 177.078 174.700 0.050 0.000 1.036 329 T CA 2.424 64.529 62.100 0.007 0.000 1.148 329 T CB -0.215 68.619 68.868 -0.057 0.000 0.863 329 T HN 0.599 nan 8.240 nan 0.000 0.436 330 Q N 0.483 120.294 119.800 0.017 0.000 2.050 330 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 330 Q C 2.369 178.380 176.000 0.019 0.000 0.980 330 Q CA 1.252 57.064 55.803 0.016 0.000 0.840 330 Q CB -0.001 28.739 28.738 0.003 0.000 0.898 330 Q HN 0.457 nan 8.270 nan 0.000 0.424 331 E N 0.202 120.414 120.200 0.019 0.000 2.208 331 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 331 E C 1.315 177.927 176.600 0.021 0.000 0.988 331 E CA 0.841 57.251 56.400 0.016 0.000 0.828 331 E CB -0.113 29.595 29.700 0.012 0.000 0.763 331 E HN 0.425 nan 8.360 nan 0.000 0.478 332 D N 1.399 121.827 120.400 0.045 0.000 2.097 332 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 332 D C 1.930 178.230 176.300 -0.001 0.000 0.984 332 D CA 1.688 55.715 54.000 0.045 0.000 0.826 332 D CB -0.278 40.609 40.800 0.145 0.000 0.973 332 D HN 0.181 nan 8.370 nan 0.000 0.460 333 A N 0.840 123.673 122.820 0.021 0.000 1.933 333 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 333 A C 2.250 179.821 177.584 -0.021 0.000 1.175 333 A CA 2.159 54.193 52.037 -0.005 0.000 0.628 333 A CB -0.589 18.422 19.000 0.018 0.000 0.814 333 A HN 0.238 nan 8.150 nan 0.000 0.444 334 A N -0.191 122.623 122.820 -0.009 0.000 1.872 334 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 334 A C 2.513 180.088 177.584 -0.015 0.000 1.187 334 A CA 1.800 53.832 52.037 -0.009 0.000 0.614 334 A CB -1.043 17.956 19.000 -0.002 0.000 0.826 334 A HN 1.022 nan 8.150 nan 0.000 0.442 335 A N -0.573 122.236 122.820 -0.018 0.000 1.908 335 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 335 A C 2.098 179.656 177.584 -0.042 0.000 1.181 335 A CA 1.761 53.788 52.037 -0.018 0.000 0.627 335 A CB -0.616 18.375 19.000 -0.016 0.000 0.818 335 A HN 0.446 nan 8.150 nan 0.000 0.445 336 L N -0.555 120.595 121.223 -0.122 0.000 2.083 336 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 336 L C 2.647 179.478 176.870 -0.065 0.000 1.083 336 L CA 1.641 56.340 54.840 -0.235 0.000 0.752 336 L CB -0.355 41.498 42.059 -0.344 0.000 0.899 336 L HN 0.328 nan 8.230 nan 0.000 0.433 337 R N -1.384 119.098 120.500 -0.030 0.000 2.092 337 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 337 R C 2.247 178.557 176.300 0.016 0.000 1.119 337 R CA 1.107 57.210 56.100 0.005 0.000 0.970 337 R CB -0.467 29.830 30.300 -0.005 0.000 0.864 337 R HN 0.408 nan 8.270 nan 0.000 0.440 338 A N 0.732 123.559 122.820 0.013 0.000 1.898 338 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 338 A C 1.933 179.520 177.584 0.005 0.000 1.181 338 A CA 1.010 53.049 52.037 0.002 0.000 0.620 338 A CB -0.603 18.401 19.000 0.007 0.000 0.819 338 A HN 0.389 nan 8.150 nan 0.000 0.442 339 F N 1.281 121.162 119.950 -0.114 0.000 2.102 339 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 339 F C 2.416 178.126 175.800 -0.149 0.000 1.105 339 F CA 2.326 60.246 58.000 -0.133 0.000 1.239 339 F CB -0.510 38.393 39.000 -0.162 0.000 0.991 339 F HN 0.196 nan 8.300 nan 0.000 0.474 340 T N 0.220 114.845 114.554 0.119 0.000 2.788 340 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 340 T C 1.704 176.374 174.700 -0.050 0.000 1.044 340 T CA 1.482 63.647 62.100 0.107 0.000 1.139 340 T CB -0.241 68.772 68.868 0.242 0.000 0.867 340 T HN 0.218 nan 8.240 nan 0.000 0.454 341 E N 1.288 121.443 120.200 -0.074 0.000 2.077 341 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 341 E C 2.504 178.964 176.600 -0.233 0.000 0.989 341 E CA 1.118 57.450 56.400 -0.114 0.000 0.800 341 E CB -0.647 29.003 29.700 -0.082 0.000 0.746 341 E HN 0.510 nan 8.360 nan 0.000 0.452 342 A N 1.225 123.848 122.820 -0.328 0.000 1.877 342 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 342 A C 2.204 179.329 177.584 -0.764 0.000 1.186 342 A CA 1.639 53.333 52.037 -0.572 0.000 0.620 342 A CB -0.395 18.304 19.000 -0.502 0.000 0.822 342 A HN 0.131 nan 8.150 nan 0.000 0.443 343 M N -0.302 118.954 119.600 -0.573 0.000 2.149 343 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 343 M C 2.171 178.378 176.300 -0.154 0.000 1.064 343 M CA 1.995 57.084 55.300 -0.352 0.000 1.102 343 M CB -1.904 30.417 32.600 -0.465 0.000 1.369 343 M HN 0.449 nan 8.290 nan 0.000 0.408 344 T N 0.140 114.607 114.554 -0.145 0.000 2.777 344 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 344 T C 1.964 176.602 174.700 -0.103 0.000 1.040 344 T CA 1.085 63.144 62.100 -0.069 0.000 1.141 344 T CB -0.158 68.679 68.868 -0.051 0.000 0.868 344 T HN 0.381 nan 8.240 nan 0.000 0.444 345 R N 0.079 120.452 120.500 -0.212 0.000 2.105 345 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 345 R C 1.977 178.223 176.300 -0.089 0.000 1.135 345 R CA 1.353 57.335 56.100 -0.196 0.000 0.967 345 R CB -0.403 29.715 30.300 -0.304 0.000 0.861 345 R HN 0.571 nan 8.270 nan 0.000 0.442 346 Y N 0.316 120.562 120.300 -0.090 0.000 2.578 346 Y HA -0.115 4.435 4.550 -0.000 0.000 0.297 346 Y C 1.274 177.127 175.900 -0.078 0.000 1.176 346 Y CA 0.194 58.230 58.100 -0.106 0.000 1.315 346 Y CB 0.247 38.667 38.460 -0.066 0.000 1.031 346 Y HN 0.243 nan 8.280 nan 0.000 0.524 347 S N -1.397 114.346 115.700 0.073 0.000 2.581 347 S HA -0.182 4.288 4.470 -0.000 0.000 0.264 347 S C -0.046 174.582 174.600 0.046 0.000 1.362 347 S CA 0.231 58.459 58.200 0.047 0.000 1.150 347 S CB -1.883 61.336 63.200 0.032 0.000 1.424 347 S HN 0.521 nan 8.310 nan 0.000 0.682 348 A N 1.962 124.825 122.820 0.072 0.000 3.150 348 A HA 0.697 5.017 4.320 -0.000 0.000 0.328 348 A C -1.904 175.804 177.584 0.208 0.000 1.104 348 A CA -1.278 50.834 52.037 0.124 0.000 0.937 348 A CB 0.413 19.526 19.000 0.188 0.000 1.073 348 A HN 0.507 nan 8.150 nan 0.000 0.497 349 P HA 0.275 nan 4.420 nan 0.000 0.272 349 P C -2.932 174.423 177.300 0.090 0.000 1.230 349 P CA -1.251 61.907 63.100 0.097 0.000 0.788 349 P CB 0.597 32.284 31.700 -0.021 0.000 0.949 350 P HA 0.123 nan 4.420 nan 0.000 0.281 350 P C 0.684 177.916 177.300 -0.113 0.000 1.249 350 P CA -0.016 62.980 63.100 -0.172 0.000 0.810 350 P CB 0.943 32.535 31.700 -0.179 0.000 1.008 351 G N 1.944 110.666 108.800 -0.129 0.000 2.654 351 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.215 351 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.215 351 G C -0.126 174.729 174.900 -0.075 0.000 1.310 351 G CA 0.115 45.170 45.100 -0.075 0.000 0.866 351 G HN 0.510 nan 8.290 nan 0.000 0.558 352 D N 2.146 122.498 120.400 -0.081 0.000 2.308 352 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 352 D C -2.458 173.797 176.300 -0.076 0.000 1.127 352 D CA -1.141 52.822 54.000 -0.061 0.000 0.876 352 D CB 1.301 42.076 40.800 -0.043 0.000 1.176 352 D HN 0.011 nan 8.370 nan 0.000 0.446 353 P HA 0.115 nan 4.420 nan 0.000 0.268 353 P C -2.264 175.032 177.300 -0.008 0.000 1.204 353 P CA -0.831 62.257 63.100 -0.020 0.000 0.768 353 P CB -0.201 31.495 31.700 -0.005 0.000 0.842 354 P HA 0.132 nan 4.420 nan 0.000 0.272 354 P C -0.904 176.393 177.300 -0.006 0.000 1.223 354 P CA -0.028 63.103 63.100 0.052 0.000 0.784 354 P CB 0.867 32.641 31.700 0.123 0.000 0.923 355 Q N 1.547 121.355 119.800 0.013 0.000 2.323 355 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 355 Q C -2.486 173.505 176.000 -0.015 0.000 1.048 355 Q CA -2.164 53.633 55.803 -0.009 0.000 0.792 355 Q CB 1.779 30.525 28.738 0.012 0.000 1.280 355 Q HN 0.327 nan 8.270 nan 0.000 0.441 356 P HA 0.035 nan 4.420 nan 0.000 0.268 356 P C -0.869 176.301 177.300 -0.216 0.000 1.205 356 P CA 0.038 63.046 63.100 -0.154 0.000 0.771 356 P CB 0.628 32.237 31.700 -0.152 0.000 0.858 357 E N 1.259 121.263 120.200 -0.326 0.000 2.263 357 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 357 E C -1.181 175.274 176.600 -0.241 0.000 0.884 357 E CA -0.434 55.849 56.400 -0.194 0.000 0.766 357 E CB 0.772 30.449 29.700 -0.038 0.000 1.196 357 E HN 0.338 nan 8.360 nan 0.000 0.416 358 Y N 1.276 121.711 120.300 0.224 0.000 2.584 358 Y HA 0.317 4.867 4.550 -0.000 0.000 0.254 358 Y C 0.020 176.158 175.900 0.397 0.000 1.177 358 Y CA -0.503 57.790 58.100 0.321 0.000 1.216 358 Y CB 1.039 39.598 38.460 0.166 0.000 1.172 358 Y HN 0.312 nan 8.280 nan 0.000 0.529 359 D N 0.423 120.981 120.400 0.264 0.000 2.549 359 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 359 D C 0.635 176.692 176.300 -0.404 0.000 1.153 359 D CA -0.392 53.619 54.000 0.018 0.000 0.861 359 D CB 1.729 42.543 40.800 0.023 0.000 1.207 359 D HN 0.118 nan 8.370 nan 0.000 0.543 360 L N 4.349 124.938 121.223 -1.058 0.000 2.081 360 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 360 L C 1.752 178.268 176.870 -0.589 0.000 1.080 360 L CA 2.044 56.098 54.840 -1.311 0.000 0.754 360 L CB -0.440 40.602 42.059 -1.695 0.000 0.893 360 L HN 0.658 nan 8.230 nan 0.000 0.433 361 E N -1.241 118.724 120.200 -0.393 0.000 2.338 361 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 361 E C 1.651 178.153 176.600 -0.163 0.000 1.007 361 E CA 0.530 56.793 56.400 -0.227 0.000 0.849 361 E CB 0.041 29.655 29.700 -0.144 0.000 0.774 361 E HN 0.431 nan 8.360 nan 0.000 0.506 362 L N 0.646 121.774 121.223 -0.158 0.000 2.567 362 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 362 L C 0.357 177.176 176.870 -0.086 0.000 1.119 362 L CA 0.454 55.239 54.840 -0.091 0.000 0.871 362 L CB 0.158 42.187 42.059 -0.050 0.000 1.036 362 L HN 0.095 nan 8.230 nan 0.000 0.459 363 I N -0.374 120.118 120.570 -0.131 0.000 2.352 363 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 363 I C 0.615 176.684 176.117 -0.079 0.000 1.036 363 I CA 0.020 61.261 61.300 -0.097 0.000 1.336 363 I CB 1.072 38.997 38.000 -0.126 0.000 1.407 363 I HN -0.040 nan 8.210 nan 0.000 0.497 364 T N 5.068 119.597 114.554 -0.041 0.000 2.771 364 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 364 T C -0.358 174.335 174.700 -0.011 0.000 0.982 364 T CA -0.495 61.592 62.100 -0.023 0.000 0.978 364 T CB 0.555 69.416 68.868 -0.011 0.000 0.930 364 T HN 0.701 nan 8.240 nan 0.000 0.447 365 S N 2.716 118.412 115.700 -0.007 0.000 2.540 365 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 365 S C 0.251 174.860 174.600 0.015 0.000 1.123 365 S CA -0.739 57.459 58.200 -0.004 0.000 0.907 365 S CB 0.489 63.671 63.200 -0.031 0.000 1.081 365 S HN 1.154 nan 8.310 nan 0.000 0.476 366 C N 1.846 121.157 119.300 0.018 0.000 4.268 366 C HA -0.169 4.291 4.460 -0.000 0.000 0.299 366 C C 1.393 176.445 174.990 0.103 0.000 1.429 366 C CA 0.659 59.707 59.018 0.049 0.000 2.018 366 C CB -3.334 24.424 27.740 0.030 0.000 1.277 366 C HN 1.639 nan 8.230 nan 0.000 0.767 367 S N -2.080 113.668 115.700 0.080 0.000 3.270 367 S HA -0.196 4.274 4.470 -0.000 0.000 0.293 367 S C 0.268 174.926 174.600 0.097 0.000 1.278 367 S CA 1.326 59.575 58.200 0.083 0.000 1.038 367 S CB -0.910 62.354 63.200 0.107 0.000 1.218 367 S HN 1.040 nan 8.310 nan 0.000 0.659 368 S N 1.882 117.646 115.700 0.107 0.000 2.599 368 S HA 0.749 5.219 4.470 -0.000 0.000 0.294 368 S C -0.377 174.255 174.600 0.054 0.000 1.094 368 S CA -0.919 57.364 58.200 0.139 0.000 0.931 368 S CB 1.764 65.116 63.200 0.254 0.000 1.093 368 S HN 0.580 nan 8.310 nan 0.000 0.488 369 N N -0.539 118.183 118.700 0.036 0.000 2.357 369 N HA 0.462 5.202 4.740 -0.000 0.000 0.284 369 N C -1.444 174.013 175.510 -0.088 0.000 1.236 369 N CA -0.614 52.410 53.050 -0.043 0.000 0.774 369 N CB 1.131 39.581 38.487 -0.062 0.000 1.534 369 N HN 0.317 nan 8.380 nan 0.000 0.478 370 V N 0.536 120.362 119.914 -0.147 0.000 2.614 370 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 370 V C 0.534 176.491 176.094 -0.229 0.000 1.049 370 V CA -0.003 62.184 62.300 -0.189 0.000 1.038 370 V CB 0.821 32.523 31.823 -0.202 0.000 0.980 370 V HN 0.846 nan 8.190 nan 0.000 0.481 371 S N 3.104 118.571 115.700 -0.388 0.000 2.697 371 S HA 0.844 5.314 4.470 -0.000 0.000 0.289 371 S C -1.174 173.236 174.600 -0.316 0.000 1.149 371 S CA -0.520 57.459 58.200 -0.370 0.000 0.850 371 S CB 2.112 65.049 63.200 -0.438 0.000 1.151 371 S HN 0.435 nan 8.310 nan 0.000 0.491 372 V N 1.394 121.241 119.914 -0.113 0.000 2.656 372 V HA 0.944 5.064 4.120 -0.000 0.000 0.307 372 V C 0.265 176.338 176.094 -0.036 0.000 1.051 372 V CA -0.247 61.969 62.300 -0.140 0.000 0.893 372 V CB 0.973 32.616 31.823 -0.300 0.000 0.999 372 V HN 1.114 nan 8.190 nan 0.000 0.426 373 A N 2.995 125.688 122.820 -0.211 0.000 2.548 373 A HA 0.972 5.292 4.320 -0.000 0.000 0.282 373 A C -1.423 175.725 177.584 -0.726 0.000 1.288 373 A CA -0.541 51.239 52.037 -0.428 0.000 0.748 373 A CB 1.624 20.212 19.000 -0.686 0.000 1.339 373 A HN 0.925 nan 8.150 nan 0.000 0.475 374 H N -0.072 118.674 119.070 -0.540 0.000 2.717 374 H HA 0.484 5.040 4.556 -0.000 0.000 0.366 374 H C -0.919 174.094 175.328 -0.525 0.000 1.132 374 H CA -0.388 55.351 56.048 -0.515 0.000 1.180 374 H CB 1.362 30.788 29.762 -0.561 0.000 1.678 374 H HN 0.800 nan 8.280 nan 0.000 0.537 375 D N 0.947 121.257 120.400 -0.149 0.000 2.425 375 D HA 0.258 4.898 4.640 -0.000 0.000 0.274 375 D C 1.412 177.802 176.300 0.149 0.000 1.242 375 D CA -0.227 53.757 54.000 -0.028 0.000 1.060 375 D CB 0.184 40.975 40.800 -0.014 0.000 1.112 375 D HN 0.498 nan 8.370 nan 0.000 0.561 376 A N -0.230 122.683 122.820 0.155 0.000 1.883 376 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 376 A C 2.038 179.708 177.584 0.144 0.000 1.186 376 A CA 2.645 54.779 52.037 0.161 0.000 0.624 376 A CB -1.357 17.697 19.000 0.090 0.000 0.822 376 A HN 0.654 nan 8.150 nan 0.000 0.444 377 S N -1.617 114.142 115.700 0.099 0.000 2.607 377 S HA 0.346 4.816 4.470 -0.000 0.000 0.224 377 S C 1.400 176.051 174.600 0.085 0.000 0.969 377 S CA 1.069 59.313 58.200 0.073 0.000 0.927 377 S CB -0.550 62.679 63.200 0.048 0.000 0.772 377 S HN 2.007 nan 8.310 nan 0.000 0.533 378 G N 0.928 109.808 108.800 0.132 0.000 2.162 378 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 378 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 378 G C -0.028 174.947 174.900 0.125 0.000 0.976 378 G CA 0.393 45.566 45.100 0.120 0.000 0.655 378 G HN 0.732 nan 8.290 nan 0.000 0.533 379 K N 0.346 120.787 120.400 0.069 0.000 2.270 379 K HA 0.450 4.770 4.320 -0.000 0.000 0.276 379 K C 0.917 177.476 176.600 -0.069 0.000 1.023 379 K CA -0.770 55.532 56.287 0.025 0.000 0.955 379 K CB 0.333 32.834 32.500 0.001 0.000 0.975 379 K HN 0.234 nan 8.250 nan 0.000 0.471 380 R N 2.268 122.682 120.500 -0.143 0.000 2.484 380 R HA 0.086 4.426 4.340 -0.000 0.000 0.293 380 R C -1.073 174.998 176.300 -0.381 0.000 1.023 380 R CA -0.076 55.779 56.100 -0.408 0.000 1.037 380 R CB 0.412 30.494 30.300 -0.363 0.000 0.951 380 R HN 0.286 nan 8.270 nan 0.000 0.418 381 V N 6.027 125.667 119.914 -0.456 0.000 2.487 381 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 381 V C -0.891 175.037 176.094 -0.278 0.000 1.028 381 V CA -0.811 61.322 62.300 -0.278 0.000 0.860 381 V CB 1.457 33.173 31.823 -0.178 0.000 0.991 381 V HN 0.629 nan 8.190 nan 0.000 0.427 382 Y N 5.084 125.373 120.300 -0.018 0.000 2.310 382 Y HA 0.644 5.193 4.550 -0.000 0.000 0.326 382 Y C -0.011 175.953 175.900 0.108 0.000 1.151 382 Y CA -0.210 57.889 58.100 -0.002 0.000 1.195 382 Y CB 1.288 39.707 38.460 -0.068 0.000 1.210 382 Y HN 0.738 nan 8.280 nan 0.000 0.483 383 Y N -0.224 120.136 120.300 0.100 0.000 2.625 383 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 383 Y C -2.009 173.949 175.900 0.097 0.000 1.123 383 Y CA -1.973 56.169 58.100 0.072 0.000 1.046 383 Y CB 0.811 39.286 38.460 0.026 0.000 1.299 383 Y HN 0.438 nan 8.280 nan 0.000 0.464 384 L N 2.665 123.975 121.223 0.146 0.000 2.292 384 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 384 L C 0.136 177.212 176.870 0.343 0.000 1.065 384 L CA -0.228 54.685 54.840 0.122 0.000 0.806 384 L CB 1.683 43.830 42.059 0.147 0.000 1.175 384 L HN 0.998 nan 8.230 nan 0.000 0.431 385 T N 3.485 118.187 114.554 0.247 0.000 2.864 385 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 385 T C -1.091 173.760 174.700 0.251 0.000 1.082 385 T CA -0.649 61.687 62.100 0.392 0.000 1.009 385 T CB 1.708 70.784 68.868 0.346 0.000 1.234 385 T HN 0.777 nan 8.240 nan 0.000 0.526 386 R N 0.709 121.284 120.500 0.125 0.000 2.734 386 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 386 R C -1.318 174.829 176.300 -0.256 0.000 1.021 386 R CA -1.025 55.028 56.100 -0.078 0.000 0.893 386 R CB 0.615 30.814 30.300 -0.168 0.000 1.244 386 R HN 0.517 nan 8.270 nan 0.000 0.464 387 D N 2.058 122.310 120.400 -0.247 0.000 2.487 387 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 387 D C -1.341 174.612 176.300 -0.579 0.000 1.154 387 D CA -1.115 52.688 54.000 -0.328 0.000 0.876 387 D CB 1.227 41.912 40.800 -0.191 0.000 1.161 387 D HN 0.364 nan 8.370 nan 0.000 0.478 388 P HA 0.005 nan 4.420 nan 0.000 0.249 388 P C 1.118 178.081 177.300 -0.561 0.000 1.229 388 P CA 0.128 62.545 63.100 -1.137 0.000 0.788 388 P CB 0.339 31.279 31.700 -1.266 0.000 1.072 389 T N -0.066 114.282 114.554 -0.343 0.000 2.652 389 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 389 T C 1.786 176.411 174.700 -0.126 0.000 1.039 389 T CA 2.361 64.356 62.100 -0.175 0.000 1.153 389 T CB -1.079 67.730 68.868 -0.098 0.000 0.863 389 T HN 0.194 nan 8.240 nan 0.000 0.428 390 T N 2.211 116.695 114.554 -0.117 0.000 2.737 390 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 390 T C -0.572 174.072 174.700 -0.092 0.000 1.038 390 T CA 1.135 63.189 62.100 -0.076 0.000 1.144 390 T CB -1.216 67.642 68.868 -0.017 0.000 0.866 390 T HN 0.330 nan 8.240 nan 0.000 0.434 391 P HA -0.017 nan 4.420 nan 0.000 0.216 391 P C 1.500 178.824 177.300 0.040 0.000 1.153 391 P CA 0.955 64.044 63.100 -0.018 0.000 0.858 391 P CB -0.202 31.460 31.700 -0.063 0.000 0.789 392 L N -1.376 119.823 121.223 -0.039 0.000 2.072 392 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 392 L C 2.496 179.391 176.870 0.043 0.000 1.079 392 L CA 1.432 56.278 54.840 0.008 0.000 0.752 392 L CB -1.237 40.790 42.059 -0.055 0.000 0.906 392 L HN -0.053 nan 8.230 nan 0.000 0.436 393 A N 0.440 123.270 122.820 0.017 0.000 1.908 393 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 393 A C 2.387 180.027 177.584 0.093 0.000 1.181 393 A CA 1.603 53.668 52.037 0.047 0.000 0.627 393 A CB -0.467 18.530 19.000 -0.005 0.000 0.818 393 A HN 0.335 nan 8.150 nan 0.000 0.445 394 R N -0.695 119.836 120.500 0.051 0.000 2.115 394 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 394 R C 2.449 178.908 176.300 0.266 0.000 1.100 394 R CA 0.962 57.117 56.100 0.092 0.000 0.980 394 R CB -0.410 29.884 30.300 -0.010 0.000 0.875 394 R HN 0.509 nan 8.270 nan 0.000 0.445 395 A N 1.418 124.413 122.820 0.291 0.000 1.902 395 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 395 A C 2.362 180.165 177.584 0.366 0.000 1.181 395 A CA 1.711 54.029 52.037 0.467 0.000 0.623 395 A CB -0.562 18.725 19.000 0.477 0.000 0.818 395 A HN 0.381 nan 8.150 nan 0.000 0.443 396 A N -1.412 121.537 122.820 0.215 0.000 1.898 396 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 396 A C 2.097 179.812 177.584 0.219 0.000 1.181 396 A CA 1.290 53.419 52.037 0.152 0.000 0.620 396 A CB -0.835 18.236 19.000 0.119 0.000 0.819 396 A HN 0.836 nan 8.150 nan 0.000 0.442 397 W N 1.083 122.438 121.300 0.092 0.000 2.355 397 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 397 W C 1.668 178.257 176.519 0.117 0.000 1.206 397 W CA 2.022 59.416 57.345 0.081 0.000 1.284 397 W CB -0.289 29.194 29.460 0.038 0.000 1.145 397 W HN 0.549 nan 8.180 nan 0.000 0.502 398 E N -0.763 119.695 120.200 0.430 0.000 2.268 398 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 398 E C 2.007 178.785 176.600 0.296 0.000 0.995 398 E CA 1.639 58.262 56.400 0.372 0.000 0.836 398 E CB -0.206 29.774 29.700 0.467 0.000 0.763 398 E HN 0.102 nan 8.360 nan 0.000 0.491 399 T N 0.325 115.047 114.554 0.280 0.000 2.896 399 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 399 T C 1.908 176.652 174.700 0.073 0.000 1.050 399 T CA 1.094 63.305 62.100 0.186 0.000 1.140 399 T CB 0.015 68.984 68.868 0.169 0.000 0.877 399 T HN 0.225 nan 8.240 nan 0.000 0.457 400 A N 1.057 123.879 122.820 0.004 0.000 1.984 400 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 400 A C 1.213 178.712 177.584 -0.143 0.000 1.173 400 A CA 0.413 52.397 52.037 -0.088 0.000 0.673 400 A CB 0.151 19.060 19.000 -0.150 0.000 0.830 400 A HN 0.313 nan 8.150 nan 0.000 0.453 401 R N -0.326 120.056 120.500 -0.198 0.000 2.621 401 R HA 0.301 4.641 4.340 -0.000 0.000 0.292 401 R C -0.823 175.486 176.300 0.015 0.000 0.969 401 R CA -0.729 55.265 56.100 -0.177 0.000 0.887 401 R CB 1.205 31.225 30.300 -0.467 0.000 1.180 401 R HN 0.518 nan 8.270 nan 0.000 0.450 402 H N 1.582 120.651 119.070 -0.002 0.000 2.964 402 H HA 0.036 4.591 4.556 -0.000 0.000 0.328 402 H C -0.986 174.396 175.328 0.091 0.000 1.030 402 H CA 1.205 57.283 56.048 0.050 0.000 1.445 402 H CB 1.025 30.803 29.762 0.027 0.000 1.449 402 H HN 0.425 nan 8.280 nan 0.000 0.581 403 T N 6.501 120.792 114.554 -0.438 0.000 2.916 403 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 403 T C -1.644 172.842 174.700 -0.358 0.000 1.031 403 T CA -1.549 60.423 62.100 -0.213 0.000 0.993 403 T CB 1.433 70.326 68.868 0.042 0.000 1.045 403 T HN 0.551 nan 8.240 nan 0.000 0.454 404 P HA 0.082 nan 4.420 nan 0.000 0.215 404 P C 0.641 177.891 177.300 -0.085 0.000 1.157 404 P CA 0.428 63.441 63.100 -0.145 0.000 0.859 404 P CB 0.210 31.844 31.700 -0.110 0.000 0.786 405 I N 1.378 121.907 120.570 -0.068 0.000 2.336 405 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 405 I C -0.754 175.303 176.117 -0.100 0.000 0.991 405 I CA -0.638 60.618 61.300 -0.074 0.000 1.227 405 I CB 0.780 38.746 38.000 -0.058 0.000 1.366 405 I HN -0.129 nan 8.210 nan 0.000 0.466 406 N N 6.301 124.887 118.700 -0.191 0.000 2.678 406 N HA 0.038 4.778 4.740 -0.000 0.000 0.231 406 N C 1.174 176.413 175.510 -0.451 0.000 1.038 406 N CA -0.047 52.804 53.050 -0.331 0.000 0.932 406 N CB 1.238 39.379 38.487 -0.577 0.000 1.176 406 N HN 0.679 nan 8.380 nan 0.000 0.511 407 S N 1.713 117.299 115.700 -0.191 0.000 2.423 407 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 407 S C 1.782 176.327 174.600 -0.092 0.000 1.014 407 S CA 0.111 58.244 58.200 -0.112 0.000 0.965 407 S CB -0.352 62.842 63.200 -0.010 0.000 0.785 407 S HN 0.774 nan 8.310 nan 0.000 0.495 408 W N 0.912 122.139 121.300 -0.123 0.000 2.402 408 W HA 0.043 4.703 4.660 0.000 0.000 0.286 408 W C 1.601 178.032 176.519 -0.147 0.000 1.221 408 W CA 0.249 57.495 57.345 -0.165 0.000 1.257 408 W CB -0.979 28.138 29.460 -0.571 0.000 1.120 408 W HN 0.347 nan 8.180 nan 0.000 0.551 409 L N 2.819 123.421 121.223 -1.036 0.000 2.072 409 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 409 L C 2.689 179.365 176.870 -0.324 0.000 1.079 409 L CA 2.713 57.036 54.840 -0.862 0.000 0.752 409 L CB -1.403 39.923 42.059 -1.222 0.000 0.906 409 L HN 0.047 nan 8.230 nan 0.000 0.436 410 G N -0.614 108.014 108.800 -0.285 0.000 2.440 410 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 410 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 410 G C 1.475 176.383 174.900 0.014 0.000 1.154 410 G CA 0.849 45.867 45.100 -0.136 0.000 0.767 410 G HN 0.437 nan 8.290 nan 0.000 0.552 411 N N 0.569 119.336 118.700 0.111 0.000 2.142 411 N HA -0.012 4.728 4.740 -0.000 0.000 0.186 411 N C 2.269 177.929 175.510 0.250 0.000 1.023 411 N CA 0.656 53.898 53.050 0.321 0.000 0.852 411 N CB -0.216 38.523 38.487 0.420 0.000 0.998 411 N HN 0.344 nan 8.380 nan 0.000 0.424 412 I N 0.978 121.651 120.570 0.172 0.000 2.226 412 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 412 I C 2.025 178.191 176.117 0.081 0.000 1.100 412 I CA 0.931 62.308 61.300 0.129 0.000 1.374 412 I CB -0.182 37.953 38.000 0.224 0.000 1.057 412 I HN 0.051 nan 8.210 nan 0.000 0.413 413 I N -0.061 120.560 120.570 0.085 0.000 2.179 413 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 413 I C 2.486 178.709 176.117 0.176 0.000 1.088 413 I CA 1.290 62.667 61.300 0.128 0.000 1.357 413 I CB -0.228 37.826 38.000 0.090 0.000 1.051 413 I HN 0.225 nan 8.210 nan 0.000 0.409 414 M N -0.869 118.766 119.600 0.058 0.000 2.349 414 M HA -0.096 4.384 4.480 -0.000 0.000 0.266 414 M C 0.952 177.084 176.300 -0.281 0.000 1.076 414 M CA 1.645 56.888 55.300 -0.095 0.000 1.126 414 M CB -0.660 31.781 32.600 -0.266 0.000 1.392 414 M HN 0.223 nan 8.290 nan 0.000 0.440 415 Y N -0.867 119.428 120.300 -0.010 0.000 2.713 415 Y HA 0.449 4.999 4.550 0.000 0.000 0.269 415 Y C 1.731 177.354 175.900 -0.461 0.000 1.106 415 Y CA -0.298 57.676 58.100 -0.209 0.000 1.174 415 Y CB -0.433 37.855 38.460 -0.286 0.000 1.186 415 Y HN 0.147 nan 8.280 nan 0.000 0.555 416 A N 1.454 124.028 122.820 -0.410 0.000 1.948 416 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 416 A C -0.355 176.930 177.584 -0.498 0.000 1.177 416 A CA 1.635 53.413 52.037 -0.432 0.000 0.636 416 A CB -1.359 17.405 19.000 -0.392 0.000 0.815 416 A HN 0.264 nan 8.150 nan 0.000 0.449 417 P HA 0.006 nan 4.420 nan 0.000 0.236 417 P C 0.696 177.703 177.300 -0.487 0.000 1.177 417 P CA 1.221 64.024 63.100 -0.496 0.000 0.773 417 P CB -0.764 30.653 31.700 -0.472 0.000 0.878 418 T N -2.001 112.263 114.554 -0.482 0.000 2.900 418 T HA 0.081 4.431 4.350 -0.000 0.000 0.307 418 T C 1.230 175.527 174.700 -0.673 0.000 1.065 418 T CA -0.582 61.198 62.100 -0.533 0.000 1.105 418 T CB 0.659 69.002 68.868 -0.876 0.000 0.979 418 T HN -0.171 nan 8.240 nan 0.000 0.544 419 L N 1.936 122.699 121.223 -0.766 0.000 2.046 419 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 419 L C 2.364 178.926 176.870 -0.513 0.000 1.077 419 L CA 1.611 55.956 54.840 -0.826 0.000 0.747 419 L CB -0.790 40.670 42.059 -0.998 0.000 0.896 419 L HN 0.917 nan 8.230 nan 0.000 0.432 420 W N -1.117 119.973 121.300 -0.351 0.000 2.476 420 W HA 0.161 4.821 4.660 -0.000 0.000 0.281 420 W C 1.972 178.341 176.519 -0.251 0.000 1.230 420 W CA 0.650 57.818 57.345 -0.295 0.000 1.287 420 W CB -1.276 28.049 29.460 -0.225 0.000 1.108 420 W HN 0.289 nan 8.180 nan 0.000 0.567 421 A N 1.814 124.174 122.820 -0.767 0.000 1.929 421 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 421 A C 2.253 179.658 177.584 -0.299 0.000 1.176 421 A CA 1.399 53.136 52.037 -0.500 0.000 0.628 421 A CB -0.653 17.915 19.000 -0.720 0.000 0.816 421 A HN 0.287 nan 8.150 nan 0.000 0.444 422 R N -1.109 119.129 120.500 -0.437 0.000 2.075 422 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 422 R C 2.130 178.123 176.300 -0.512 0.000 1.114 422 R CA 1.525 57.361 56.100 -0.440 0.000 0.972 422 R CB -0.267 29.670 30.300 -0.604 0.000 0.869 422 R HN 0.499 nan 8.270 nan 0.000 0.437 423 M N -0.433 118.752 119.600 -0.690 0.000 2.394 423 M HA 0.057 4.537 4.480 -0.000 0.000 0.266 423 M C 1.790 177.903 176.300 -0.311 0.000 1.098 423 M CA 1.278 56.156 55.300 -0.705 0.000 1.149 423 M CB 0.251 32.409 32.600 -0.736 0.000 1.369 423 M HN 0.101 nan 8.290 nan 0.000 0.450 424 I N -0.990 119.299 120.570 -0.469 0.000 3.098 424 I HA -0.084 4.086 4.170 -0.000 0.000 0.241 424 I C 1.970 177.885 176.117 -0.337 0.000 1.081 424 I CA 0.094 60.880 61.300 -0.857 0.000 1.487 424 I CB -0.228 37.269 38.000 -0.839 0.000 1.366 424 I HN 0.064 nan 8.210 nan 0.000 0.463 425 L N 0.649 121.849 121.223 -0.038 0.000 1.971 425 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 425 L C 2.576 179.698 176.870 0.421 0.000 1.072 425 L CA 2.232 57.239 54.840 0.278 0.000 0.758 425 L CB -0.685 41.576 42.059 0.336 0.000 0.889 425 L HN 0.204 nan 8.230 nan 0.000 0.433 426 M N -1.909 117.907 119.600 0.360 0.000 2.067 426 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 426 M C 2.104 178.883 176.300 0.799 0.000 1.069 426 M CA 2.249 57.885 55.300 0.560 0.000 1.117 426 M CB -0.768 31.978 32.600 0.243 0.000 1.334 426 M HN 0.281 nan 8.290 nan 0.000 0.407 427 T N -0.999 113.999 114.554 0.741 0.000 2.652 427 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 427 T C 1.752 176.767 174.700 0.525 0.000 1.039 427 T CA 1.622 64.178 62.100 0.760 0.000 1.153 427 T CB -0.716 68.634 68.868 0.804 0.000 0.863 427 T HN 0.478 nan 8.240 nan 0.000 0.428 428 H N 0.041 119.285 119.070 0.291 0.000 2.290 428 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 428 H C 2.030 177.262 175.328 -0.160 0.000 1.087 428 H CA 1.719 57.807 56.048 0.067 0.000 1.291 428 H CB -0.338 29.304 29.762 -0.200 0.000 1.369 428 H HN 0.411 nan 8.280 nan 0.000 0.492 429 F N -0.573 119.311 119.950 -0.110 0.000 2.367 429 F HA -0.049 4.478 4.527 0.000 0.000 0.298 429 F C 2.335 177.981 175.800 -0.256 0.000 1.094 429 F CA 0.330 58.046 58.000 -0.473 0.000 1.409 429 F CB -0.352 37.997 39.000 -1.085 0.000 1.064 429 F HN 0.079 nan 8.300 nan 0.000 0.528 430 F N 0.263 120.315 119.950 0.171 0.000 2.234 430 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 430 F C 2.760 178.593 175.800 0.056 0.000 1.087 430 F CA 1.386 59.498 58.000 0.186 0.000 1.340 430 F CB -0.695 38.514 39.000 0.350 0.000 1.031 430 F HN -0.035 nan 8.300 nan 0.000 0.500 431 S N 0.279 116.071 115.700 0.153 0.000 2.368 431 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 431 S C 2.011 176.588 174.600 -0.038 0.000 1.029 431 S CA 1.192 59.412 58.200 0.033 0.000 0.988 431 S CB -0.956 62.249 63.200 0.009 0.000 0.838 431 S HN 0.402 nan 8.310 nan 0.000 0.462 432 I N 0.915 121.400 120.570 -0.141 0.000 2.179 432 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 432 I C 2.219 178.305 176.117 -0.053 0.000 1.088 432 I CA 0.883 62.091 61.300 -0.153 0.000 1.357 432 I CB -0.401 37.428 38.000 -0.286 0.000 1.051 432 I HN 0.282 nan 8.210 nan 0.000 0.409 433 L N -0.120 121.085 121.223 -0.030 0.000 2.083 433 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 433 L C 2.370 179.264 176.870 0.041 0.000 1.083 433 L CA 1.587 56.434 54.840 0.012 0.000 0.752 433 L CB -1.269 40.779 42.059 -0.019 0.000 0.899 433 L HN 0.203 nan 8.230 nan 0.000 0.433 434 L N -0.285 120.974 121.223 0.059 0.000 2.017 434 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 434 L C 2.623 179.512 176.870 0.032 0.000 1.073 434 L CA 2.050 56.929 54.840 0.064 0.000 0.745 434 L CB -1.265 40.837 42.059 0.072 0.000 0.894 434 L HN 0.244 nan 8.230 nan 0.000 0.432 435 A N -1.483 121.344 122.820 0.012 0.000 1.902 435 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 435 A C 2.095 179.684 177.584 0.008 0.000 1.181 435 A CA 1.701 53.739 52.037 0.002 0.000 0.623 435 A CB -0.445 18.546 19.000 -0.015 0.000 0.818 435 A HN 0.560 nan 8.150 nan 0.000 0.443 436 Q N -0.930 118.878 119.800 0.013 0.000 2.360 436 Q HA 0.144 4.484 4.340 -0.000 0.000 0.202 436 Q C -0.591 175.427 176.000 0.031 0.000 0.915 436 Q CA 0.197 56.012 55.803 0.021 0.000 0.943 436 Q CB 0.194 28.947 28.738 0.026 0.000 1.064 436 Q HN 0.690 nan 8.270 nan 0.000 0.511 437 E N 0.129 120.350 120.200 0.035 0.000 2.360 437 E HA -0.265 4.085 4.350 -0.000 0.000 0.238 437 E C -0.114 176.516 176.600 0.050 0.000 1.186 437 E CA 0.051 56.477 56.400 0.043 0.000 0.719 437 E CB -0.735 28.986 29.700 0.036 0.000 1.236 437 E HN 0.386 nan 8.360 nan 0.000 0.386 438 Q N -0.239 119.593 119.800 0.055 0.000 2.204 438 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 438 Q C 1.558 177.599 176.000 0.070 0.000 0.861 438 Q CA -0.077 55.765 55.803 0.065 0.000 0.971 438 Q CB 0.404 29.186 28.738 0.074 0.000 1.095 438 Q HN 0.321 nan 8.270 nan 0.000 0.486 439 L N 0.982 122.248 121.223 0.071 0.000 2.083 439 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 439 L C 1.368 178.290 176.870 0.088 0.000 1.083 439 L CA 1.940 56.830 54.840 0.083 0.000 0.752 439 L CB 0.063 42.193 42.059 0.119 0.000 0.899 439 L HN 0.080 nan 8.230 nan 0.000 0.433 440 E N -0.842 119.407 120.200 0.081 0.000 2.435 440 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 440 E C 0.674 177.317 176.600 0.072 0.000 1.029 440 E CA 0.167 56.613 56.400 0.077 0.000 0.865 440 E CB -0.142 29.598 29.700 0.067 0.000 0.833 440 E HN 0.249 nan 8.360 nan 0.000 0.510 441 K N 1.514 121.958 120.400 0.072 0.000 2.349 441 K HA 0.322 4.642 4.320 -0.000 0.000 0.288 441 K C -0.401 176.242 176.600 0.072 0.000 1.058 441 K CA -0.279 56.051 56.287 0.072 0.000 0.953 441 K CB 0.557 33.103 32.500 0.077 0.000 0.997 441 K HN 0.016 nan 8.250 nan 0.000 0.477 442 A N 5.222 128.082 122.820 0.066 0.000 2.462 442 A HA 0.329 4.649 4.320 -0.000 0.000 0.243 442 A C -0.450 177.165 177.584 0.051 0.000 1.076 442 A CA -0.268 51.804 52.037 0.059 0.000 0.773 442 A CB 0.190 19.229 19.000 0.064 0.000 1.010 442 A HN 0.784 nan 8.150 nan 0.000 0.493 443 L N 1.470 122.702 121.223 0.015 0.000 2.341 443 L HA 0.389 4.729 4.340 -0.000 0.000 0.267 443 L C -0.883 175.959 176.870 -0.047 0.000 1.009 443 L CA -1.075 53.754 54.840 -0.019 0.000 0.819 443 L CB 2.077 44.086 42.059 -0.084 0.000 1.323 443 L HN 0.586 nan 8.230 nan 0.000 0.425 444 D N 1.266 121.645 120.400 -0.034 0.000 2.264 444 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 444 D C -0.481 175.744 176.300 -0.125 0.000 1.113 444 D CA 0.023 54.006 54.000 -0.028 0.000 0.871 444 D CB 1.425 42.252 40.800 0.046 0.000 1.167 444 D HN 0.592 nan 8.370 nan 0.000 0.447 445 C N 0.561 119.784 119.300 -0.129 0.000 3.291 445 C HA 0.668 5.128 4.460 -0.000 0.000 0.316 445 C C -0.928 173.997 174.990 -0.108 0.000 1.391 445 C CA -0.892 58.022 59.018 -0.174 0.000 1.394 445 C CB 1.261 28.832 27.740 -0.280 0.000 1.744 445 C HN 0.507 nan 8.230 nan 0.000 0.461 446 Q N 0.508 120.246 119.800 -0.104 0.000 2.309 446 Q HA 0.765 5.105 4.340 -0.000 0.000 0.264 446 Q C -1.211 174.736 176.000 -0.090 0.000 1.008 446 Q CA -0.402 55.368 55.803 -0.054 0.000 0.853 446 Q CB 2.290 31.009 28.738 -0.032 0.000 1.314 446 Q HN 0.714 nan 8.270 nan 0.000 0.448 447 I N 2.325 122.849 120.570 -0.076 0.000 2.439 447 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 447 I C -0.665 175.452 176.117 -0.000 0.000 1.021 447 I CA -0.642 60.527 61.300 -0.218 0.000 1.091 447 I CB 1.035 38.622 38.000 -0.688 0.000 1.242 447 I HN 0.803 nan 8.210 nan 0.000 0.439 448 Y N 5.271 125.607 120.300 0.060 0.000 3.225 448 Y HA -0.330 4.220 4.550 -0.000 0.000 0.211 448 Y C 1.595 177.471 175.900 -0.040 0.000 1.223 448 Y CA 0.277 58.408 58.100 0.051 0.000 1.284 448 Y CB -1.221 37.280 38.460 0.068 0.000 1.367 448 Y HN 1.046 nan 8.280 nan 0.000 0.566 449 G N -1.537 107.344 108.800 0.134 0.000 2.284 449 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.247 449 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.247 449 G C 0.214 175.122 174.900 0.014 0.000 1.012 449 G CA -0.056 45.080 45.100 0.060 0.000 0.618 449 G HN 1.370 nan 8.290 nan 0.000 0.521 450 A N -0.350 122.471 122.820 0.002 0.000 2.327 450 A HA 0.634 4.954 4.320 -0.000 0.000 0.283 450 A C 0.721 178.119 177.584 -0.309 0.000 1.127 450 A CA 0.469 52.339 52.037 -0.278 0.000 0.810 450 A CB 0.859 19.532 19.000 -0.545 0.000 1.066 450 A HN 1.522 nan 8.150 nan 0.000 0.492 451 C N 2.548 121.589 119.300 -0.431 0.000 2.452 451 C HA 0.735 5.195 4.460 -0.000 0.000 0.379 451 C C -0.917 173.661 174.990 -0.687 0.000 1.275 451 C CA -0.320 58.512 59.018 -0.309 0.000 2.056 451 C CB -1.271 26.436 27.740 -0.055 0.000 2.506 451 C HN 0.649 nan 8.230 nan 0.000 0.560 452 Y N 2.505 122.593 120.300 -0.355 0.000 2.536 452 Y HA 0.474 5.023 4.550 -0.000 0.000 0.347 452 Y C 0.298 176.059 175.900 -0.230 0.000 1.000 452 Y CA -0.496 57.357 58.100 -0.411 0.000 1.051 452 Y CB 1.777 39.928 38.460 -0.516 0.000 1.259 452 Y HN 0.575 nan 8.280 nan 0.000 0.468 453 S N 3.545 119.233 115.700 -0.019 0.000 2.438 453 S HA 0.718 5.188 4.470 -0.000 0.000 0.316 453 S C -1.048 173.585 174.600 0.055 0.000 1.084 453 S CA -0.352 57.879 58.200 0.052 0.000 1.107 453 S CB -0.414 62.859 63.200 0.122 0.000 0.981 453 S HN 0.530 nan 8.310 nan 0.000 0.466 454 I N 3.825 124.410 120.570 0.025 0.000 2.545 454 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 454 I C -0.331 175.807 176.117 0.036 0.000 1.040 454 I CA -0.759 60.567 61.300 0.043 0.000 1.068 454 I CB 2.319 40.324 38.000 0.008 0.000 1.251 454 I HN 0.556 nan 8.210 nan 0.000 0.424 455 E N 7.335 127.576 120.200 0.068 0.000 2.194 455 E HA 0.169 4.519 4.350 -0.000 0.000 0.284 455 E C -1.613 175.041 176.600 0.089 0.000 1.035 455 E CA -1.604 54.839 56.400 0.073 0.000 0.836 455 E CB 1.106 30.854 29.700 0.081 0.000 1.070 455 E HN 0.352 nan 8.360 nan 0.000 0.401 456 P HA -0.194 nan 4.420 nan 0.000 0.217 456 P C 0.987 178.422 177.300 0.225 0.000 1.148 456 P CA 1.137 64.300 63.100 0.106 0.000 0.828 456 P CB 0.225 31.926 31.700 0.001 0.000 0.783 457 L N -0.462 120.882 121.223 0.201 0.000 2.633 457 L HA -0.055 4.285 4.340 -0.000 0.000 0.235 457 L C 1.388 178.366 176.870 0.180 0.000 1.163 457 L CA 0.901 55.883 54.840 0.236 0.000 0.859 457 L CB -0.655 41.510 42.059 0.176 0.000 0.973 457 L HN -0.098 nan 8.230 nan 0.000 0.451 458 D N -0.993 119.502 120.400 0.159 0.000 2.369 458 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 458 D C 2.022 178.403 176.300 0.136 0.000 1.077 458 D CA 0.013 54.083 54.000 0.117 0.000 0.842 458 D CB 0.577 41.434 40.800 0.095 0.000 0.947 458 D HN 0.091 nan 8.370 nan 0.000 0.509 459 L N 1.338 122.684 121.223 0.205 0.000 2.079 459 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 459 L C -0.604 176.393 176.870 0.211 0.000 1.081 459 L CA 1.936 56.916 54.840 0.233 0.000 0.752 459 L CB -1.904 40.363 42.059 0.347 0.000 0.896 459 L HN 0.045 nan 8.230 nan 0.000 0.433 460 P HA -0.172 nan 4.420 nan 0.000 0.215 460 P C 1.629 178.995 177.300 0.110 0.000 1.157 460 P CA 1.218 64.384 63.100 0.110 0.000 0.868 460 P CB 0.063 31.680 31.700 -0.139 0.000 0.788 461 Q N -0.616 119.193 119.800 0.016 0.000 2.050 461 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 461 Q C 2.226 178.228 176.000 0.004 0.000 0.980 461 Q CA 1.398 57.193 55.803 -0.013 0.000 0.840 461 Q CB -1.087 27.628 28.738 -0.039 0.000 0.898 461 Q HN 0.236 nan 8.270 nan 0.000 0.424 462 I N 0.175 120.758 120.570 0.022 0.000 2.163 462 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 462 I C 2.095 178.240 176.117 0.046 0.000 1.085 462 I CA 1.315 62.611 61.300 -0.006 0.000 1.347 462 I CB -0.335 37.716 38.000 0.086 0.000 1.044 462 I HN 0.208 nan 8.210 nan 0.000 0.408 463 I N 0.281 120.929 120.570 0.130 0.000 2.226 463 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 463 I C 2.645 178.776 176.117 0.023 0.000 1.100 463 I CA 1.416 62.794 61.300 0.129 0.000 1.374 463 I CB -0.445 37.611 38.000 0.094 0.000 1.057 463 I HN 0.327 nan 8.210 nan 0.000 0.413 464 E N 1.471 121.714 120.200 0.071 0.000 2.051 464 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 464 E C 2.388 178.982 176.600 -0.010 0.000 0.991 464 E CA 1.273 57.702 56.400 0.048 0.000 0.799 464 E CB -0.029 29.773 29.700 0.170 0.000 0.748 464 E HN 0.287 nan 8.360 nan 0.000 0.449 465 R N 0.071 120.553 120.500 -0.031 0.000 2.120 465 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 465 R C 2.393 178.630 176.300 -0.105 0.000 1.123 465 R CA 1.014 57.071 56.100 -0.072 0.000 0.975 465 R CB -0.017 30.219 30.300 -0.108 0.000 0.866 465 R HN 0.260 nan 8.270 nan 0.000 0.446 466 L N -1.468 119.677 121.223 -0.129 0.000 2.127 466 L HA -0.041 4.299 4.340 -0.000 0.000 0.203 466 L C 1.821 178.456 176.870 -0.392 0.000 1.080 466 L CA 0.814 55.494 54.840 -0.266 0.000 0.768 466 L CB -0.231 41.654 42.059 -0.289 0.000 0.924 466 L HN 0.342 nan 8.230 nan 0.000 0.444 467 H N -0.848 118.149 119.070 -0.121 0.000 2.885 467 H HA 0.293 4.849 4.556 -0.000 0.000 0.260 467 H C 0.795 176.042 175.328 -0.135 0.000 0.985 467 H CA 0.805 56.770 56.048 -0.138 0.000 1.210 467 H CB 1.126 30.780 29.762 -0.181 0.000 1.466 467 H HN 0.296 nan 8.280 nan 0.000 0.493 468 G N 1.046 109.828 108.800 -0.030 0.000 2.690 468 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 468 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 468 G C 0.300 175.156 174.900 -0.075 0.000 1.277 468 G CA -0.211 44.867 45.100 -0.035 0.000 0.799 468 G HN 0.155 nan 8.290 nan 0.000 0.613 469 L N 1.562 122.793 121.223 0.013 0.000 2.265 469 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 469 L C 3.113 180.012 176.870 0.048 0.000 1.117 469 L CA 3.081 57.990 54.840 0.116 0.000 0.782 469 L CB -0.546 41.624 42.059 0.186 0.000 0.914 469 L HN 1.261 nan 8.230 nan 0.000 0.441 470 S N -1.491 114.195 115.700 -0.024 0.000 2.469 470 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 470 S C 2.102 176.620 174.600 -0.137 0.000 0.998 470 S CA 0.646 58.819 58.200 -0.045 0.000 0.957 470 S CB -0.650 62.515 63.200 -0.058 0.000 0.764 470 S HN 0.390 nan 8.310 nan 0.000 0.514 471 A N 0.865 123.513 122.820 -0.287 0.000 2.076 471 A HA 0.141 4.461 4.320 -0.000 0.000 0.220 471 A C 1.603 178.956 177.584 -0.385 0.000 1.160 471 A CA 0.969 52.742 52.037 -0.441 0.000 0.653 471 A CB -0.907 17.718 19.000 -0.626 0.000 0.801 471 A HN 0.674 nan 8.150 nan 0.000 0.455 472 F N -0.680 119.290 119.950 0.033 0.000 2.727 472 F HA 0.085 4.612 4.527 -0.000 0.000 0.302 472 F C 2.025 177.875 175.800 0.084 0.000 1.097 472 F CA 0.823 58.870 58.000 0.079 0.000 1.330 472 F CB 0.471 39.559 39.000 0.147 0.000 1.084 472 F HN 0.294 nan 8.300 nan 0.000 0.578 473 T N -2.985 111.674 114.554 0.174 0.000 3.087 473 T HA 0.294 4.643 4.350 -0.000 0.000 0.283 473 T C 0.315 175.090 174.700 0.126 0.000 0.956 473 T CA -0.156 62.042 62.100 0.162 0.000 0.894 473 T CB -0.486 68.469 68.868 0.147 0.000 1.160 473 T HN -0.058 nan 8.240 nan 0.000 0.532 474 L N 3.613 124.828 121.223 -0.014 0.000 2.540 474 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 474 L C 0.706 177.502 176.870 -0.124 0.000 1.212 474 L CA 0.209 54.924 54.840 -0.207 0.000 0.893 474 L CB -0.052 41.745 42.059 -0.437 0.000 1.138 474 L HN 0.649 nan 8.230 nan 0.000 0.491 475 H N -1.191 117.718 119.070 -0.268 0.000 2.959 475 H HA 0.446 5.002 4.556 -0.000 0.000 0.296 475 H C -0.056 175.153 175.328 -0.199 0.000 1.421 475 H CA -0.862 55.089 56.048 -0.162 0.000 1.206 475 H CB 1.063 30.822 29.762 -0.005 0.000 1.891 475 H HN 0.367 nan 8.280 nan 0.000 0.573 476 S N -0.766 114.976 115.700 0.071 0.000 3.628 476 S HA -0.237 4.232 4.470 -0.000 0.000 0.373 476 S C -0.642 173.982 174.600 0.040 0.000 0.968 476 S CA 0.445 58.685 58.200 0.066 0.000 1.215 476 S CB -2.521 60.659 63.200 -0.033 0.000 0.912 476 S HN 0.510 nan 8.310 nan 0.000 0.495 477 Y N 1.955 122.308 120.300 0.089 0.000 2.426 477 Y HA 0.250 4.800 4.550 -0.000 0.000 0.344 477 Y C 1.448 177.410 175.900 0.103 0.000 1.256 477 Y CA 0.501 58.659 58.100 0.097 0.000 1.451 477 Y CB 0.393 38.904 38.460 0.084 0.000 1.342 477 Y HN 0.510 nan 8.280 nan 0.000 0.600 478 S N 1.632 117.497 115.700 0.274 0.000 2.576 478 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 478 S C -2.012 172.674 174.600 0.143 0.000 1.339 478 S CA -1.140 57.158 58.200 0.164 0.000 1.039 478 S CB 1.214 64.483 63.200 0.115 0.000 0.902 478 S HN 0.432 nan 8.310 nan 0.000 0.516 479 P HA -0.046 nan 4.420 nan 0.000 0.216 479 P C 1.750 179.091 177.300 0.069 0.000 1.153 479 P CA 1.774 64.922 63.100 0.081 0.000 0.858 479 P CB -0.469 31.268 31.700 0.062 0.000 0.789 480 G N -0.272 108.564 108.800 0.061 0.000 2.422 480 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 480 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 480 G C 1.653 176.582 174.900 0.049 0.000 1.146 480 G CA 0.916 46.042 45.100 0.044 0.000 0.769 480 G HN 0.284 nan 8.290 nan 0.000 0.547 481 E N 0.501 120.750 120.200 0.080 0.000 2.107 481 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 481 E C 2.419 179.061 176.600 0.069 0.000 0.982 481 E CA 0.531 56.988 56.400 0.095 0.000 0.809 481 E CB -0.319 29.491 29.700 0.183 0.000 0.756 481 E HN 0.494 nan 8.360 nan 0.000 0.459 482 I N 0.626 121.243 120.570 0.078 0.000 2.226 482 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 482 I C 2.010 178.148 176.117 0.036 0.000 1.100 482 I CA 1.426 62.757 61.300 0.052 0.000 1.374 482 I CB -0.418 37.629 38.000 0.079 0.000 1.057 482 I HN 0.193 nan 8.210 nan 0.000 0.413 483 N N 0.306 119.028 118.700 0.038 0.000 2.188 483 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 483 N C 2.009 177.525 175.510 0.009 0.000 1.018 483 N CA 0.569 53.635 53.050 0.025 0.000 0.858 483 N CB -0.061 38.441 38.487 0.026 0.000 0.989 483 N HN 0.256 nan 8.380 nan 0.000 0.426 484 R N 1.122 121.623 120.500 0.002 0.000 2.075 484 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 484 R C 1.887 178.158 176.300 -0.048 0.000 1.126 484 R CA 0.992 57.077 56.100 -0.025 0.000 0.963 484 R CB -0.186 30.094 30.300 -0.034 0.000 0.858 484 R HN 0.002 nan 8.270 nan 0.000 0.435 485 V N 1.176 121.068 119.914 -0.036 0.000 2.261 485 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 485 V C 2.523 178.603 176.094 -0.023 0.000 1.047 485 V CA 1.934 64.205 62.300 -0.049 0.000 1.015 485 V CB -0.882 30.934 31.823 -0.011 0.000 0.642 485 V HN 0.568 nan 8.190 nan 0.000 0.446 486 A N -0.529 122.292 122.820 0.003 0.000 1.892 486 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 486 A C 2.570 180.164 177.584 0.015 0.000 1.188 486 A CA 2.572 54.621 52.037 0.020 0.000 0.631 486 A CB -0.997 18.021 19.000 0.029 0.000 0.822 486 A HN 0.486 nan 8.150 nan 0.000 0.447 487 S N -1.484 114.218 115.700 0.004 0.000 2.370 487 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 487 S C 2.075 176.674 174.600 -0.001 0.000 1.033 487 S CA 1.576 59.778 58.200 0.004 0.000 1.011 487 S CB -0.941 62.257 63.200 -0.004 0.000 0.852 487 S HN 0.772 nan 8.310 nan 0.000 0.457 488 C N 1.473 120.756 119.300 -0.027 0.000 2.432 488 C HA 0.039 4.498 4.460 -0.000 0.000 0.277 488 C C 2.468 177.452 174.990 -0.009 0.000 1.249 488 C CA 0.916 59.909 59.018 -0.041 0.000 1.725 488 C CB -1.691 25.984 27.740 -0.109 0.000 2.028 488 C HN 0.684 nan 8.230 nan 0.000 0.477 489 L N 0.499 121.724 121.223 0.003 0.000 2.131 489 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 489 L C 2.924 179.819 176.870 0.042 0.000 1.092 489 L CA 1.686 56.547 54.840 0.034 0.000 0.759 489 L CB -0.978 41.121 42.059 0.067 0.000 0.903 489 L HN 0.443 nan 8.230 nan 0.000 0.435 490 R N 1.057 121.584 120.500 0.046 0.000 2.062 490 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 490 R C 2.439 178.809 176.300 0.117 0.000 1.136 490 R CA 1.599 57.739 56.100 0.068 0.000 0.948 490 R CB -0.099 30.235 30.300 0.055 0.000 0.845 490 R HN 0.186 nan 8.270 nan 0.000 0.430 491 K N 0.490 120.947 120.400 0.094 0.000 2.032 491 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 491 K C 1.973 178.710 176.600 0.228 0.000 1.048 491 K CA 1.543 57.902 56.287 0.121 0.000 0.927 491 K CB -0.077 32.459 32.500 0.060 0.000 0.712 491 K HN 0.263 nan 8.250 nan 0.000 0.441 492 L N -0.437 120.870 121.223 0.141 0.000 2.492 492 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 492 L C 0.932 177.791 176.870 -0.018 0.000 1.132 492 L CA 0.497 55.410 54.840 0.121 0.000 0.850 492 L CB 0.097 42.188 42.059 0.052 0.000 0.966 492 L HN 0.581 nan 8.230 nan 0.000 0.454 493 G N 0.883 109.589 108.800 -0.156 0.000 2.212 493 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 493 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 493 G C -0.028 174.757 174.900 -0.192 0.000 1.062 493 G CA -0.008 44.788 45.100 -0.506 0.000 0.815 493 G HN 0.090 nan 8.290 nan 0.000 0.497 494 V N 1.888 121.781 119.914 -0.035 0.000 2.546 494 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 494 V C -0.928 175.244 176.094 0.130 0.000 1.050 494 V CA -1.426 60.929 62.300 0.092 0.000 0.981 494 V CB 1.356 33.268 31.823 0.149 0.000 0.990 494 V HN 0.290 nan 8.190 nan 0.000 0.474 495 P HA 0.123 nan 4.420 nan 0.000 0.267 495 P C -2.577 174.825 177.300 0.171 0.000 1.201 495 P CA -1.012 62.100 63.100 0.020 0.000 0.775 495 P CB -0.364 31.181 31.700 -0.258 0.000 0.854 496 P HA 0.081 nan 4.420 nan 0.000 0.269 496 P C 1.281 178.749 177.300 0.280 0.000 1.215 496 P CA -0.075 63.118 63.100 0.154 0.000 0.780 496 P CB 0.765 32.510 31.700 0.075 0.000 0.898 497 L N 1.698 123.110 121.223 0.315 0.000 2.013 497 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 497 L C 2.891 179.966 176.870 0.342 0.000 1.073 497 L CA 2.042 57.112 54.840 0.383 0.000 0.753 497 L CB -0.922 41.256 42.059 0.198 0.000 0.890 497 L HN 0.482 nan 8.230 nan 0.000 0.432 498 R N -0.518 120.112 120.500 0.216 0.000 2.133 498 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 498 R C 1.923 178.322 176.300 0.165 0.000 1.151 498 R CA 2.026 58.235 56.100 0.181 0.000 0.971 498 R CB -1.511 28.857 30.300 0.113 0.000 0.866 498 R HN 0.262 nan 8.270 nan 0.000 0.447 499 T N 0.543 115.146 114.554 0.082 0.000 2.777 499 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 499 T C 1.322 176.006 174.700 -0.026 0.000 1.040 499 T CA 1.556 63.619 62.100 -0.061 0.000 1.141 499 T CB -0.253 68.460 68.868 -0.259 0.000 0.868 499 T HN 0.460 nan 8.240 nan 0.000 0.444 500 W N 1.615 123.033 121.300 0.197 0.000 2.374 500 W HA 0.030 4.690 4.660 0.000 0.000 0.288 500 W C 2.646 179.400 176.519 0.393 0.000 1.218 500 W CA 0.409 57.921 57.345 0.278 0.000 1.245 500 W CB -0.242 29.376 29.460 0.264 0.000 1.126 500 W HN 0.112 nan 8.180 nan 0.000 0.545 501 R N -0.223 120.628 120.500 0.584 0.000 2.105 501 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 501 R C 2.045 178.459 176.300 0.190 0.000 1.135 501 R CA 2.133 58.498 56.100 0.442 0.000 0.967 501 R CB -0.576 29.950 30.300 0.377 0.000 0.861 501 R HN 0.335 nan 8.270 nan 0.000 0.442 502 H N -0.030 119.096 119.070 0.093 0.000 2.333 502 H HA 0.013 4.569 4.556 0.000 0.000 0.302 502 H C 1.980 177.298 175.328 -0.017 0.000 1.075 502 H CA 1.875 57.926 56.048 0.006 0.000 1.348 502 H CB 0.171 29.920 29.762 -0.023 0.000 1.393 502 H HN 0.119 nan 8.280 nan 0.000 0.509 503 R N 0.108 120.683 120.500 0.124 0.000 2.120 503 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 503 R C 2.540 178.817 176.300 -0.038 0.000 1.123 503 R CA 0.881 57.013 56.100 0.053 0.000 0.975 503 R CB -0.264 30.106 30.300 0.116 0.000 0.866 503 R HN 0.390 nan 8.270 nan 0.000 0.446 504 A N 1.576 124.410 122.820 0.023 0.000 1.902 504 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 504 A C 2.093 179.431 177.584 -0.410 0.000 1.181 504 A CA 1.150 53.073 52.037 -0.189 0.000 0.623 504 A CB -0.344 18.599 19.000 -0.094 0.000 0.818 504 A HN 0.211 nan 8.150 nan 0.000 0.443 505 R N -0.692 119.614 120.500 -0.324 0.000 2.083 505 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 505 R C 2.635 178.752 176.300 -0.305 0.000 1.137 505 R CA 1.515 57.424 56.100 -0.319 0.000 0.951 505 R CB -0.583 29.546 30.300 -0.285 0.000 0.851 505 R HN 0.551 nan 8.270 nan 0.000 0.434 506 S N 0.383 115.898 115.700 -0.309 0.000 2.359 506 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 506 S C 2.075 176.540 174.600 -0.225 0.000 1.035 506 S CA 1.360 59.416 58.200 -0.240 0.000 1.018 506 S CB -0.132 62.944 63.200 -0.206 0.000 0.876 506 S HN 0.120 nan 8.310 nan 0.000 0.448 507 V N 2.408 122.150 119.914 -0.285 0.000 2.295 507 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 507 V C 2.661 178.522 176.094 -0.389 0.000 1.049 507 V CA 2.248 64.352 62.300 -0.327 0.000 1.024 507 V CB -0.822 30.727 31.823 -0.456 0.000 0.648 507 V HN 0.514 nan 8.190 nan 0.000 0.447 508 R N 0.488 120.677 120.500 -0.518 0.000 2.083 508 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 508 R C 2.263 178.444 176.300 -0.199 0.000 1.137 508 R CA 1.933 57.815 56.100 -0.363 0.000 0.951 508 R CB -0.515 29.594 30.300 -0.319 0.000 0.851 508 R HN 0.466 nan 8.270 nan 0.000 0.434 509 A N 1.071 123.778 122.820 -0.188 0.000 1.933 509 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 509 A C 1.977 179.505 177.584 -0.093 0.000 1.175 509 A CA 1.662 53.622 52.037 -0.127 0.000 0.628 509 A CB -0.302 18.622 19.000 -0.127 0.000 0.814 509 A HN 0.405 nan 8.150 nan 0.000 0.444 510 K N -0.397 119.944 120.400 -0.097 0.000 2.103 510 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 510 K C 1.830 178.414 176.600 -0.027 0.000 1.052 510 K CA 1.158 57.412 56.287 -0.055 0.000 0.945 510 K CB -0.343 32.128 32.500 -0.048 0.000 0.722 510 K HN 0.447 nan 8.250 nan 0.000 0.443 511 L N 0.958 122.160 121.223 -0.035 0.000 2.046 511 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 511 L C 2.310 179.184 176.870 0.007 0.000 1.077 511 L CA 1.123 55.969 54.840 0.011 0.000 0.747 511 L CB -0.474 41.590 42.059 0.008 0.000 0.896 511 L HN 0.157 nan 8.230 nan 0.000 0.432 512 L N -0.967 120.243 121.223 -0.022 0.000 2.131 512 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 512 L C 2.559 179.422 176.870 -0.013 0.000 1.092 512 L CA 0.848 55.676 54.840 -0.019 0.000 0.759 512 L CB -0.485 41.550 42.059 -0.041 0.000 0.903 512 L HN 0.186 nan 8.230 nan 0.000 0.435 513 S N -0.752 114.938 115.700 -0.017 0.000 2.474 513 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 513 S C 1.827 176.428 174.600 0.002 0.000 0.997 513 S CA 0.935 59.127 58.200 -0.012 0.000 0.949 513 S CB -0.075 63.114 63.200 -0.018 0.000 0.766 513 S HN 0.505 nan 8.310 nan 0.000 0.517 514 Q N 0.113 119.920 119.800 0.013 0.000 2.373 514 Q HA 0.285 4.625 4.340 -0.000 0.000 0.210 514 Q C 1.134 177.150 176.000 0.026 0.000 0.913 514 Q CA 0.277 56.095 55.803 0.024 0.000 0.911 514 Q CB 0.212 28.975 28.738 0.041 0.000 1.040 514 Q HN 0.517 nan 8.270 nan 0.000 0.521 515 G N 0.216 109.031 108.800 0.024 0.000 2.880 515 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.617 515 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.617 515 G C 0.352 175.274 174.900 0.036 0.000 1.493 515 G CA -0.291 44.824 45.100 0.025 0.000 0.916 515 G HN 0.731 nan 8.290 nan 0.000 0.553 516 G N -0.438 108.382 108.800 0.034 0.000 2.525 516 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.248 516 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.248 516 G C 1.067 175.997 174.900 0.049 0.000 1.238 516 G CA 0.939 46.063 45.100 0.039 0.000 0.926 516 G HN 1.446 nan 8.290 nan 0.000 0.574 517 R N 0.263 120.797 120.500 0.057 0.000 2.105 517 R HA 0.011 4.351 4.340 -0.000 0.000 0.239 517 R C 3.229 179.588 176.300 0.098 0.000 1.135 517 R CA 2.183 58.325 56.100 0.071 0.000 0.967 517 R CB -0.614 29.734 30.300 0.080 0.000 0.861 517 R HN 0.786 nan 8.270 nan 0.000 0.442 518 A N 1.267 124.151 122.820 0.106 0.000 1.908 518 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 518 A C 2.368 180.007 177.584 0.091 0.000 1.181 518 A CA 1.827 53.940 52.037 0.127 0.000 0.627 518 A CB -0.618 18.450 19.000 0.113 0.000 0.818 518 A HN 0.415 nan 8.150 nan 0.000 0.445 519 A N -1.312 121.546 122.820 0.064 0.000 1.969 519 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 519 A C 2.261 179.879 177.584 0.057 0.000 1.169 519 A CA 2.133 54.196 52.037 0.044 0.000 0.635 519 A CB -1.104 17.915 19.000 0.031 0.000 0.810 519 A HN 0.426 nan 8.150 nan 0.000 0.445 520 T N -0.818 113.781 114.554 0.075 0.000 2.821 520 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 520 T C 1.877 176.640 174.700 0.104 0.000 1.046 520 T CA 1.485 63.651 62.100 0.110 0.000 1.139 520 T CB -0.618 68.276 68.868 0.043 0.000 0.871 520 T HN 0.586 nan 8.240 nan 0.000 0.454 521 C N 1.375 120.715 119.300 0.067 0.000 2.429 521 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 521 C C 3.080 178.087 174.990 0.028 0.000 1.262 521 C CA 0.491 59.516 59.018 0.011 0.000 1.733 521 C CB -1.505 26.250 27.740 0.024 0.000 2.010 521 C HN 0.712 nan 8.230 nan 0.000 0.483 522 G N 0.407 109.244 108.800 0.061 0.000 2.421 522 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 522 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 522 G C 1.766 176.688 174.900 0.037 0.000 1.171 522 G CA 0.558 45.703 45.100 0.074 0.000 0.775 522 G HN 0.601 nan 8.290 nan 0.000 0.543 523 R N -0.943 119.547 120.500 -0.017 0.000 2.062 523 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 523 R C 2.393 178.524 176.300 -0.281 0.000 1.136 523 R CA 1.516 57.524 56.100 -0.153 0.000 0.948 523 R CB -0.490 29.695 30.300 -0.192 0.000 0.845 523 R HN 0.467 nan 8.270 nan 0.000 0.430 524 Y N 0.643 120.766 120.300 -0.294 0.000 2.262 524 Y HA 0.042 4.592 4.550 -0.000 0.000 0.295 524 Y C 2.226 177.879 175.900 -0.411 0.000 1.121 524 Y CA 0.711 58.456 58.100 -0.591 0.000 1.144 524 Y CB -0.223 37.551 38.460 -1.143 0.000 1.043 524 Y HN -0.100 nan 8.280 nan 0.000 0.528 525 L N -1.660 119.468 121.223 -0.159 0.000 2.201 525 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 525 L C 0.625 177.263 176.870 -0.387 0.000 1.105 525 L CA 1.394 56.086 54.840 -0.246 0.000 0.775 525 L CB -0.349 41.364 42.059 -0.576 0.000 0.913 525 L HN 0.193 nan 8.230 nan 0.000 0.440 526 F N -1.752 118.175 119.950 -0.039 0.000 2.764 526 F HA 0.185 4.712 4.527 -0.000 0.000 0.310 526 F C 1.476 176.967 175.800 -0.516 0.000 1.124 526 F CA -0.365 57.408 58.000 -0.378 0.000 1.252 526 F CB -0.254 38.518 39.000 -0.380 0.000 1.010 526 F HN -0.098 nan 8.300 nan 0.000 0.518 527 N N 0.970 119.601 118.700 -0.115 0.000 2.453 527 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 527 N C 1.909 177.398 175.510 -0.034 0.000 1.041 527 N CA 1.286 54.280 53.050 -0.094 0.000 0.900 527 N CB -0.113 38.339 38.487 -0.058 0.000 0.961 527 N HN 0.526 nan 8.380 nan 0.000 0.443 528 W N -0.789 120.558 121.300 0.079 0.000 2.525 528 W HA 0.197 4.857 4.660 -0.000 0.000 0.259 528 W C 1.139 177.719 176.519 0.103 0.000 1.253 528 W CA 0.598 57.998 57.345 0.092 0.000 1.262 528 W CB -0.754 28.770 29.460 0.106 0.000 1.122 528 W HN 0.040 nan 8.180 nan 0.000 0.607 529 A N 1.436 123.858 122.820 -0.663 0.000 2.132 529 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 529 A C 1.009 178.446 177.584 -0.245 0.000 1.154 529 A CA 1.050 52.692 52.037 -0.658 0.000 0.753 529 A CB -0.731 17.633 19.000 -1.061 0.000 0.826 529 A HN 0.122 nan 8.150 nan 0.000 0.469 530 V N -4.303 115.506 119.914 -0.175 0.000 2.881 530 V HA 0.565 4.685 4.120 -0.000 0.000 0.316 530 V C 0.924 176.991 176.094 -0.045 0.000 1.070 530 V CA -0.825 61.413 62.300 -0.103 0.000 0.976 530 V CB 1.627 33.380 31.823 -0.117 0.000 1.038 530 V HN 0.279 nan 8.190 nan 0.000 0.446 531 R N 0.465 120.944 120.500 -0.034 0.000 2.105 531 R HA 0.065 4.405 4.340 -0.000 0.000 0.214 531 R C 1.354 177.634 176.300 -0.034 0.000 1.091 531 R CA 1.073 57.159 56.100 -0.022 0.000 1.007 531 R CB 0.020 30.312 30.300 -0.014 0.000 0.912 531 R HN 0.875 nan 8.270 nan 0.000 0.450 532 T N 2.313 116.842 114.554 -0.042 0.000 4.280 532 T HA 0.081 4.431 4.350 -0.000 0.000 0.245 532 T C -0.544 174.122 174.700 -0.057 0.000 1.100 532 T CA -0.071 62.002 62.100 -0.046 0.000 1.137 532 T CB -0.414 68.427 68.868 -0.046 0.000 1.296 532 T HN 0.060 nan 8.240 nan 0.000 0.998 533 K N 3.656 124.025 120.400 -0.053 0.000 2.378 533 K HA 0.163 4.483 4.320 -0.000 0.000 0.288 533 K C 0.132 176.686 176.600 -0.076 0.000 1.057 533 K CA -0.843 55.407 56.287 -0.062 0.000 0.971 533 K CB 0.461 32.937 32.500 -0.040 0.000 0.975 533 K HN 0.289 nan 8.250 nan 0.000 0.475 534 L N 4.121 125.280 121.223 -0.106 0.000 2.601 534 L HA -0.050 4.290 4.340 -0.000 0.000 0.277 534 L C 0.339 177.126 176.870 -0.138 0.000 1.219 534 L CA 0.718 55.481 54.840 -0.128 0.000 0.915 534 L CB -0.148 41.808 42.059 -0.172 0.000 1.160 534 L HN 0.467 nan 8.230 nan 0.000 0.494 535 K N 5.738 126.078 120.400 -0.101 0.000 2.472 535 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 535 K C -0.705 175.821 176.600 -0.123 0.000 1.028 535 K CA 0.195 56.435 56.287 -0.079 0.000 1.045 535 K CB 0.032 32.505 32.500 -0.045 0.000 0.902 535 K HN 0.560 nan 8.250 nan 0.000 0.478 536 L N 4.165 125.329 121.223 -0.098 0.000 2.280 536 L HA 0.264 4.604 4.340 -0.000 0.000 0.287 536 L C 0.716 177.628 176.870 0.069 0.000 1.023 536 L CA -0.695 54.071 54.840 -0.123 0.000 0.819 536 L CB 1.397 43.385 42.059 -0.119 0.000 1.212 536 L HN 0.646 nan 8.230 nan 0.000 0.420 537 T N 0.431 115.065 114.554 0.133 0.000 2.918 537 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 537 T C -2.658 172.178 174.700 0.227 0.000 1.026 537 T CA -2.467 59.726 62.100 0.155 0.000 1.031 537 T CB 1.667 70.593 68.868 0.097 0.000 1.046 537 T HN 0.163 nan 8.240 nan 0.000 0.479 538 P HA 0.142 nan 4.420 nan 0.000 0.261 538 P C -0.215 177.115 177.300 0.050 0.000 1.183 538 P CA 0.012 63.173 63.100 0.101 0.000 0.761 538 P CB -0.005 31.734 31.700 0.064 0.000 0.785 539 I N 6.555 127.101 120.570 -0.041 0.000 2.618 539 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 539 I C -1.031 175.055 176.117 -0.052 0.000 1.146 539 I CA -1.524 59.710 61.300 -0.110 0.000 1.425 539 I CB 0.596 38.428 38.000 -0.279 0.000 1.383 539 I HN 0.320 nan 8.210 nan 0.000 0.562 540 P HA -0.190 nan 4.420 nan 0.000 0.218 540 P C 1.239 178.520 177.300 -0.031 0.000 1.148 540 P CA 1.131 64.219 63.100 -0.020 0.000 0.822 540 P CB 0.222 31.915 31.700 -0.011 0.000 0.784 541 A N -0.348 122.445 122.820 -0.044 0.000 2.066 541 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 541 A C 1.431 178.983 177.584 -0.053 0.000 1.157 541 A CA 0.729 52.739 52.037 -0.045 0.000 0.670 541 A CB -1.166 17.806 19.000 -0.046 0.000 0.804 541 A HN 0.228 nan 8.150 nan 0.000 0.453 542 A N 0.219 123.005 122.820 -0.056 0.000 2.444 542 A HA 0.493 4.813 4.320 -0.000 0.000 0.287 542 A C 1.081 178.637 177.584 -0.047 0.000 1.195 542 A CA 0.665 52.669 52.037 -0.054 0.000 0.858 542 A CB -0.500 18.476 19.000 -0.040 0.000 1.117 542 A HN 1.775 nan 8.150 nan 0.000 0.521 543 S N 0.835 116.499 115.700 -0.060 0.000 1.489 543 S HA -0.141 4.329 4.470 -0.000 0.000 0.247 543 S C 0.261 174.828 174.600 -0.055 0.000 0.999 543 S CA 0.596 58.765 58.200 -0.053 0.000 1.074 543 S CB -1.662 61.518 63.200 -0.034 0.000 1.259 543 S HN 0.719 nan 8.310 nan 0.000 0.527 544 Q N 1.493 121.259 119.800 -0.057 0.000 2.155 544 Q HA 0.539 4.879 4.340 -0.000 0.000 0.273 544 Q C -0.649 175.315 176.000 -0.060 0.000 0.857 544 Q CA -0.292 55.481 55.803 -0.050 0.000 1.116 544 Q CB 0.907 29.625 28.738 -0.035 0.000 1.209 544 Q HN 0.679 nan 8.270 nan 0.000 0.460 545 L N -2.963 118.207 121.223 -0.089 0.000 2.303 545 L HA 0.610 4.950 4.340 -0.000 0.000 0.266 545 L C -0.235 176.550 176.870 -0.141 0.000 1.011 545 L CA -1.149 53.627 54.840 -0.107 0.000 0.818 545 L CB 0.566 42.548 42.059 -0.128 0.000 1.326 545 L HN -0.216 nan 8.230 nan 0.000 0.435 546 D N 0.962 121.284 120.400 -0.131 0.000 2.517 546 D HA 0.268 4.908 4.640 -0.000 0.000 0.220 546 D C -0.215 175.929 176.300 -0.259 0.000 1.158 546 D CA 0.091 54.014 54.000 -0.129 0.000 0.992 546 D CB 0.170 40.941 40.800 -0.048 0.000 1.058 546 D HN 0.447 nan 8.370 nan 0.000 0.516 547 L N 2.407 123.399 121.223 -0.386 0.000 2.912 547 L HA 0.125 4.465 4.340 -0.000 0.000 0.240 547 L C 1.957 178.635 176.870 -0.320 0.000 1.262 547 L CA 0.046 54.458 54.840 -0.713 0.000 1.058 547 L CB -0.491 41.125 42.059 -0.738 0.000 1.383 547 L HN 0.273 nan 8.230 nan 0.000 0.512 548 S N -0.879 114.742 115.700 -0.132 0.000 2.404 548 S HA -0.101 4.369 4.470 -0.000 0.000 0.216 548 S C 1.642 176.278 174.600 0.060 0.000 1.039 548 S CA 0.975 59.162 58.200 -0.021 0.000 1.062 548 S CB -0.957 62.237 63.200 -0.010 0.000 1.046 548 S HN 0.381 nan 8.310 nan 0.000 0.415 549 G N -1.115 107.747 108.800 0.104 0.000 3.379 549 G HA2 0.261 4.220 3.960 -0.000 0.000 0.253 549 G HA3 0.261 4.220 3.960 -0.000 0.000 0.253 549 G C 0.353 175.401 174.900 0.245 0.000 1.262 549 G CA -0.458 44.719 45.100 0.129 0.000 0.959 549 G HN 0.484 nan 8.290 nan 0.000 0.524 550 W N 0.349 121.534 121.300 -0.192 0.000 2.436 550 W HA 0.251 4.911 4.660 -0.000 0.000 0.284 550 W C 0.385 176.409 176.519 -0.824 0.000 1.225 550 W CA 0.260 57.231 57.345 -0.624 0.000 1.271 550 W CB -0.175 28.637 29.460 -1.080 0.000 1.114 550 W HN 0.187 nan 8.180 nan 0.000 0.559 551 F N -0.937 119.195 119.950 0.304 0.000 2.622 551 F HA 0.296 4.823 4.527 -0.000 0.000 0.338 551 F C 0.464 176.409 175.800 0.241 0.000 1.334 551 F CA -0.359 57.816 58.000 0.292 0.000 1.179 551 F CB -0.008 39.122 39.000 0.216 0.000 1.471 551 F HN -0.424 nan 8.300 nan 0.000 0.576 552 V N 0.186 120.316 119.914 0.361 0.000 2.854 552 V HA 0.579 4.699 4.120 -0.000 0.000 0.236 552 V C 0.868 177.122 176.094 0.268 0.000 1.157 552 V CA 0.623 63.079 62.300 0.260 0.000 1.187 552 V CB 0.633 32.585 31.823 0.214 0.000 0.949 552 V HN 0.457 nan 8.190 nan 0.000 0.488 553 A N -0.648 122.293 122.820 0.201 0.000 2.594 553 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 553 A C -0.244 177.016 177.584 -0.540 0.000 1.105 553 A CA 0.077 52.071 52.037 -0.071 0.000 0.694 553 A CB 1.172 19.959 19.000 -0.355 0.000 1.291 553 A HN 0.401 nan 8.150 nan 0.000 0.410 554 G N -1.190 106.982 108.800 -1.046 0.000 2.377 554 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 554 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 554 G C -0.775 173.478 174.900 -1.077 0.000 1.150 554 G CA -0.039 44.073 45.100 -1.646 0.000 0.847 554 G HN 0.603 nan 8.290 nan 0.000 0.501 555 Y N 0.495 120.583 120.300 -0.353 0.000 2.738 555 Y HA 0.282 4.832 4.550 -0.000 0.000 0.249 555 Y C 1.224 177.044 175.900 -0.134 0.000 1.157 555 Y CA -0.690 57.299 58.100 -0.184 0.000 1.189 555 Y CB 0.698 39.068 38.460 -0.149 0.000 1.262 555 Y HN 0.443 nan 8.280 nan 0.000 0.554 556 K N 1.039 121.407 120.400 -0.053 0.000 2.472 556 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 556 K C 1.285 177.905 176.600 0.034 0.000 1.028 556 K CA 1.493 57.784 56.287 0.006 0.000 1.045 556 K CB 0.073 32.581 32.500 0.014 0.000 0.902 556 K HN 0.593 nan 8.250 nan 0.000 0.478 557 G N 2.752 111.578 108.800 0.043 0.000 2.205 557 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 557 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 557 G C 0.672 175.612 174.900 0.065 0.000 0.980 557 G CA 0.321 45.456 45.100 0.058 0.000 0.632 557 G HN 0.837 nan 8.290 nan 0.000 0.533 558 G N -0.123 108.719 108.800 0.070 0.000 2.985 558 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 558 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 558 G C 0.487 175.416 174.900 0.048 0.000 1.165 558 G CA 1.187 46.343 45.100 0.094 0.000 0.776 558 G HN 1.244 nan 8.290 nan 0.000 0.541 559 D N -0.473 119.925 120.400 -0.003 0.000 2.716 559 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 559 D C -0.177 176.075 176.300 -0.081 0.000 1.125 559 D CA 0.335 54.311 54.000 -0.041 0.000 0.681 559 D CB -1.251 39.540 40.800 -0.015 0.000 1.070 559 D HN 0.110 nan 8.370 nan 0.000 0.432 560 I N 1.426 121.907 120.570 -0.149 0.000 2.404 560 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 560 I C -0.112 175.798 176.117 -0.345 0.000 0.992 560 I CA -0.797 60.321 61.300 -0.304 0.000 1.149 560 I CB 1.266 38.934 38.000 -0.554 0.000 1.315 560 I HN 0.106 nan 8.210 nan 0.000 0.446 561 Y N 5.858 125.889 120.300 -0.449 0.000 2.331 561 Y HA 0.426 4.975 4.550 -0.000 0.000 0.334 561 Y C -0.636 175.026 175.900 -0.398 0.000 0.960 561 Y CA -0.525 57.321 58.100 -0.422 0.000 1.130 561 Y CB 1.016 39.311 38.460 -0.274 0.000 1.164 561 Y HN 0.534 nan 8.280 nan 0.000 0.458 562 H N 4.260 122.688 119.070 -1.070 0.000 2.488 562 H HA 0.441 4.997 4.556 -0.000 0.000 0.322 562 H C 0.265 175.119 175.328 -0.790 0.000 1.078 562 H CA -0.014 55.517 56.048 -0.862 0.000 1.260 562 H CB 1.461 30.636 29.762 -0.978 0.000 1.425 562 H HN 0.929 nan 8.280 nan 0.000 0.471 563 S N 0.000 115.534 115.700 -0.277 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 563 S CA 0.000 58.110 58.200 -0.149 0.000 1.107 563 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517