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 1nb6_1_B 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 FVAGYSGGDI YHSLS 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 0.000 174.573 174.600 -0.045 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 M N 2.697 122.261 119.600 -0.060 0.000 2.249 2 M HA 0.330 4.821 4.480 0.018 0.000 0.351 2 M C 1.729 177.915 176.300 -0.189 0.000 1.180 2 M CA -0.147 55.103 55.300 -0.083 0.000 1.127 2 M CB 1.151 33.728 32.600 -0.038 0.000 1.546 2 M HN 1.046 nan 8.290 nan 0.000 0.461 3 S N 2.492 118.010 115.700 -0.305 0.000 2.402 3 S HA -0.052 4.429 4.470 0.018 0.000 0.229 3 S C 0.121 174.305 174.600 -0.694 0.000 1.021 3 S CA 0.879 58.767 58.200 -0.519 0.000 0.974 3 S CB -0.106 62.701 63.200 -0.655 0.000 0.800 3 S HN 0.666 nan 8.310 nan 0.000 0.484 4 Y N -0.805 119.349 120.300 -0.243 0.000 2.597 4 Y HA 0.584 5.142 4.550 0.012 0.000 0.340 4 Y C -0.227 175.397 175.900 -0.459 0.000 1.097 4 Y CA -1.043 56.799 58.100 -0.429 0.000 1.037 4 Y CB 2.051 40.139 38.460 -0.621 0.000 1.305 4 Y HN -0.169 nan 8.280 nan 0.000 0.463 5 T N 1.464 115.748 114.554 -0.450 0.000 2.886 5 T HA 0.467 4.828 4.350 0.018 0.000 0.292 5 T C -1.759 172.635 174.700 -0.511 0.000 1.012 5 T CA -0.713 61.202 62.100 -0.309 0.000 0.982 5 T CB 0.634 69.431 68.868 -0.118 0.000 1.018 5 T HN 0.456 nan 8.240 nan 0.000 0.451 6 W N 1.387 122.741 121.300 0.089 0.000 2.736 6 W HA 0.390 5.054 4.660 0.007 0.000 0.335 6 W C 1.493 178.040 176.519 0.047 0.000 1.059 6 W CA -0.883 56.499 57.345 0.062 0.000 1.226 6 W CB 1.115 30.595 29.460 0.033 0.000 1.416 6 W HN 0.744 nan 8.180 nan 0.000 0.505 7 T N -1.939 112.777 114.554 0.270 0.000 3.014 7 T HA 0.280 4.641 4.350 0.018 0.000 0.263 7 T C 1.478 176.267 174.700 0.148 0.000 1.078 7 T CA 1.144 63.340 62.100 0.161 0.000 1.135 7 T CB -0.096 68.846 68.868 0.124 0.000 0.895 7 T HN 1.216 nan 8.240 nan 0.000 0.480 8 G N 1.169 110.077 108.800 0.179 0.000 2.278 8 G HA2 0.051 4.021 3.960 0.018 0.000 0.210 8 G HA3 0.051 4.021 3.960 0.018 0.000 0.210 8 G C 0.379 175.319 174.900 0.068 0.000 1.000 8 G CA -0.144 45.017 45.100 0.102 0.000 0.635 8 G HN 1.106 nan 8.290 nan 0.000 0.495 9 A N 1.263 124.135 122.820 0.086 0.000 2.498 9 A HA 0.607 4.937 4.320 0.018 0.000 0.239 9 A C 0.535 178.146 177.584 0.045 0.000 1.068 9 A CA 0.286 52.358 52.037 0.059 0.000 0.766 9 A CB 0.294 19.334 19.000 0.068 0.000 1.003 9 A HN 0.826 nan 8.150 nan 0.000 0.497 10 L N 1.765 122.996 121.223 0.014 0.000 2.453 10 L HA 0.284 4.635 4.340 0.018 0.000 0.261 10 L C 0.555 177.422 176.870 -0.005 0.000 1.179 10 L CA 0.039 54.869 54.840 -0.016 0.000 0.813 10 L CB 0.491 42.538 42.059 -0.021 0.000 1.110 10 L HN 0.561 nan 8.230 nan 0.000 0.466 11 I N 1.558 122.107 120.570 -0.035 0.000 2.322 11 I HA 0.148 4.329 4.170 0.018 0.000 0.292 11 I C 0.430 176.544 176.117 -0.005 0.000 1.060 11 I CA -0.227 61.065 61.300 -0.014 0.000 1.309 11 I CB 0.514 38.487 38.000 -0.045 0.000 1.415 11 I HN 0.678 nan 8.210 nan 0.000 0.492 12 T N 4.984 119.545 114.554 0.011 0.000 2.943 12 T HA 0.607 4.968 4.350 0.018 0.000 0.284 12 T C -2.504 172.212 174.700 0.026 0.000 1.015 12 T CA -1.980 60.129 62.100 0.014 0.000 1.042 12 T CB 1.887 70.763 68.868 0.013 0.000 1.055 12 T HN 0.278 nan 8.240 nan 0.000 0.500 13 P HA 0.322 nan 4.420 nan 0.000 0.282 13 P C 0.264 177.586 177.300 0.036 0.000 1.259 13 P CA -0.769 62.354 63.100 0.039 0.000 0.826 13 P CB 0.947 32.670 31.700 0.038 0.000 1.064 14 C N -0.253 119.072 119.300 0.042 0.000 2.863 14 C HA 0.874 5.345 4.460 0.018 0.000 0.284 14 C C 0.386 175.393 174.990 0.030 0.000 1.426 14 C CA -0.271 58.767 59.018 0.034 0.000 1.782 14 C CB -1.254 26.510 27.740 0.039 0.000 2.554 14 C HN 0.746 nan 8.230 nan 0.000 0.566 15 A N 0.174 123.014 122.820 0.033 0.000 2.375 15 A HA 0.781 5.112 4.320 0.018 0.000 0.299 15 A C -0.702 176.905 177.584 0.039 0.000 1.044 15 A CA -0.032 52.024 52.037 0.032 0.000 0.585 15 A CB -0.468 18.552 19.000 0.033 0.000 1.438 15 A HN 1.630 nan 8.150 nan 0.000 0.574 16 A N -0.131 122.714 122.820 0.041 0.000 2.388 16 A HA 0.591 4.921 4.320 0.018 0.000 0.257 16 A C -0.135 177.490 177.584 0.068 0.000 1.095 16 A CA 0.155 52.221 52.037 0.049 0.000 0.791 16 A CB -0.126 18.901 19.000 0.044 0.000 1.029 16 A HN 0.577 nan 8.150 nan 0.000 0.489 17 E N 1.388 121.635 120.200 0.078 0.000 2.129 17 E HA 0.342 4.703 4.350 0.018 0.000 0.268 17 E C -1.061 175.622 176.600 0.139 0.000 0.900 17 E CA -0.477 55.986 56.400 0.104 0.000 0.755 17 E CB 1.350 31.105 29.700 0.091 0.000 1.117 17 E HN 0.683 nan 8.360 nan 0.000 0.410 18 E N 0.777 121.094 120.200 0.195 0.000 2.366 18 E HA 0.128 4.489 4.350 0.018 0.000 0.266 18 E C 0.389 177.208 176.600 0.365 0.000 1.051 18 E CA 0.169 56.730 56.400 0.268 0.000 0.884 18 E CB 1.101 30.991 29.700 0.317 0.000 1.006 18 E HN 0.442 nan 8.360 nan 0.000 0.417 19 S N 1.772 117.703 115.700 0.385 0.000 2.820 19 S HA 0.213 4.694 4.470 0.018 0.000 0.265 19 S C -0.131 174.755 174.600 0.477 0.000 1.043 19 S CA -0.444 57.989 58.200 0.389 0.000 1.245 19 S CB 0.349 63.696 63.200 0.244 0.000 1.187 19 S HN 0.246 nan 8.310 nan 0.000 0.673 20 K N 1.147 121.812 120.400 0.441 0.000 2.259 20 K HA 0.489 4.819 4.320 0.018 0.000 0.249 20 K C -1.449 175.304 176.600 0.255 0.000 0.942 20 K CA -0.906 55.598 56.287 0.362 0.000 0.816 20 K CB 2.044 34.671 32.500 0.212 0.000 1.155 20 K HN 0.214 nan 8.250 nan 0.000 0.428 21 L N 4.096 125.487 121.223 0.280 0.000 2.418 21 L HA 0.222 4.572 4.340 0.018 0.000 0.274 21 L C -2.422 174.409 176.870 -0.065 0.000 1.135 21 L CA -1.271 53.606 54.840 0.062 0.000 0.870 21 L CB 0.114 42.315 42.059 0.237 0.000 1.154 21 L HN 0.388 nan 8.230 nan 0.000 0.462 22 P HA 0.108 nan 4.420 nan 0.000 0.269 22 P C -0.512 176.681 177.300 -0.179 0.000 1.215 22 P CA -0.101 62.892 63.100 -0.179 0.000 0.780 22 P CB 0.448 32.021 31.700 -0.213 0.000 0.898 23 I N 1.961 122.407 120.570 -0.207 0.000 2.294 23 I HA 0.274 4.455 4.170 0.018 0.000 0.295 23 I C -0.523 175.503 176.117 -0.152 0.000 1.098 23 I CA -0.145 60.992 61.300 -0.273 0.000 1.277 23 I CB -0.538 37.285 38.000 -0.296 0.000 1.434 23 I HN 0.270 nan 8.210 nan 0.000 0.498 24 N N 6.890 125.520 118.700 -0.116 0.000 2.238 24 N HA 0.547 5.298 4.740 0.018 0.000 0.302 24 N C -2.316 173.168 175.510 -0.044 0.000 1.072 24 N CA -1.697 51.310 53.050 -0.072 0.000 0.792 24 N CB 2.482 40.929 38.487 -0.068 0.000 1.425 24 N HN 0.151 nan 8.380 nan 0.000 0.478 25 P HA -0.108 nan 4.420 nan 0.000 0.215 25 P C 1.108 178.404 177.300 -0.007 0.000 1.157 25 P CA 1.180 64.267 63.100 -0.022 0.000 0.868 25 P CB 0.252 31.936 31.700 -0.027 0.000 0.788 26 L N -0.423 120.795 121.223 -0.009 0.000 1.976 26 L HA -0.182 4.169 4.340 0.018 0.000 0.209 26 L C 2.567 179.496 176.870 0.098 0.000 1.071 26 L CA 2.378 57.225 54.840 0.011 0.000 0.746 26 L CB -1.547 40.497 42.059 -0.024 0.000 0.890 26 L HN 0.105 nan 8.230 nan 0.000 0.432 27 S N -0.572 115.168 115.700 0.066 0.000 2.419 27 S HA -0.208 4.273 4.470 0.018 0.000 0.233 27 S C 1.631 176.269 174.600 0.063 0.000 1.016 27 S CA 1.572 59.814 58.200 0.069 0.000 0.974 27 S CB -0.724 62.494 63.200 0.030 0.000 0.786 27 S HN 0.424 nan 8.310 nan 0.000 0.492 28 N N 1.950 120.677 118.700 0.044 0.000 2.396 28 N HA -0.054 4.697 4.740 0.018 0.000 0.180 28 N C 1.617 177.160 175.510 0.055 0.000 1.028 28 N CA 1.090 54.169 53.050 0.048 0.000 0.893 28 N CB -0.251 38.248 38.487 0.021 0.000 0.967 28 N HN 0.620 nan 8.380 nan 0.000 0.440 29 S N -1.077 114.663 115.700 0.065 0.000 2.562 29 S HA 0.015 4.496 4.470 0.018 0.000 0.221 29 S C 1.467 176.144 174.600 0.129 0.000 0.975 29 S CA 0.087 58.317 58.200 0.050 0.000 0.918 29 S CB -0.005 63.208 63.200 0.020 0.000 0.772 29 S HN 0.328 nan 8.310 nan 0.000 0.531 30 L N 0.051 121.378 121.223 0.174 0.000 2.435 30 L HA 0.604 4.955 4.340 0.018 0.000 0.195 30 L C 0.082 177.038 176.870 0.143 0.000 1.072 30 L CA 0.746 55.719 54.840 0.221 0.000 0.833 30 L CB 0.100 42.052 42.059 -0.179 0.000 1.081 30 L HN 0.430 nan 8.230 nan 0.000 0.485 31 L N -0.226 121.037 121.223 0.066 0.000 2.404 31 L HA 0.434 4.785 4.340 0.018 0.000 0.272 31 L C 0.419 177.327 176.870 0.063 0.000 0.980 31 L CA -0.470 54.396 54.840 0.043 0.000 0.836 31 L CB 1.583 43.667 42.059 0.041 0.000 1.238 31 L HN 0.024 nan 8.230 nan 0.000 0.408 32 R N 0.798 121.302 120.500 0.007 0.000 2.140 32 R HA 0.151 4.502 4.340 0.018 0.000 0.213 32 R C 0.413 176.846 176.300 0.222 0.000 1.059 32 R CA 0.766 56.921 56.100 0.091 0.000 1.000 32 R CB 0.012 30.338 30.300 0.042 0.000 0.910 32 R HN 0.627 nan 8.270 nan 0.000 0.455 33 H N 1.541 120.657 119.070 0.077 0.000 2.983 33 H HA 0.022 4.589 4.556 0.018 0.000 0.222 33 H C 0.853 176.174 175.328 -0.012 0.000 1.828 33 H CA -0.248 55.794 56.048 -0.011 0.000 1.309 33 H CB -0.101 29.661 29.762 -0.001 0.000 1.644 33 H HN 0.419 nan 8.280 nan 0.000 0.561 34 H N 0.022 119.198 119.070 0.175 0.000 2.431 34 H HA -0.213 4.354 4.556 0.018 0.000 0.297 34 H C 0.700 176.125 175.328 0.162 0.000 1.115 34 H CA 1.399 57.534 56.048 0.146 0.000 1.277 34 H CB -0.299 29.526 29.762 0.105 0.000 1.372 34 H HN 0.548 nan 8.280 nan 0.000 0.516 35 N N 0.308 118.902 118.700 -0.177 0.000 2.573 35 N HA -0.006 4.745 4.740 0.018 0.000 0.187 35 N C 1.278 176.842 175.510 0.091 0.000 1.107 35 N CA 0.515 53.556 53.050 -0.015 0.000 0.918 35 N CB 0.004 38.411 38.487 -0.133 0.000 0.966 35 N HN 0.393 nan 8.380 nan 0.000 0.448 36 M N 0.297 119.972 119.600 0.126 0.000 2.428 36 M HA 0.110 4.601 4.480 0.018 0.000 0.239 36 M C -0.444 176.016 176.300 0.266 0.000 1.121 36 M CA 0.244 55.649 55.300 0.176 0.000 1.019 36 M CB 0.962 33.656 32.600 0.157 0.000 1.485 36 M HN -0.157 nan 8.290 nan 0.000 0.484 37 V N 1.270 121.353 119.914 0.282 0.000 2.384 37 V HA 0.378 4.508 4.120 0.018 0.000 0.287 37 V C -0.869 175.459 176.094 0.390 0.000 1.020 37 V CA -0.769 61.702 62.300 0.285 0.000 0.850 37 V CB 0.627 32.614 31.823 0.274 0.000 0.987 37 V HN 0.321 nan 8.190 nan 0.000 0.436 38 Y N 2.887 123.295 120.300 0.180 0.000 2.609 38 Y HA 0.943 5.504 4.550 0.018 0.000 0.342 38 Y C -0.386 175.483 175.900 -0.051 0.000 1.058 38 Y CA -1.387 56.805 58.100 0.153 0.000 1.055 38 Y CB 1.788 40.334 38.460 0.142 0.000 1.292 38 Y HN 0.654 nan 8.280 nan 0.000 0.476 39 A N 1.490 124.302 122.820 -0.013 0.000 2.350 39 A HA 0.674 5.005 4.320 0.018 0.000 0.324 39 A C -0.218 177.432 177.584 0.109 0.000 1.118 39 A CA -0.469 51.391 52.037 -0.295 0.000 0.783 39 A CB 0.514 19.168 19.000 -0.577 0.000 1.236 39 A HN 0.970 nan 8.150 nan 0.000 0.457 40 T N 0.312 114.920 114.554 0.090 0.000 2.898 40 T HA 0.567 4.928 4.350 0.018 0.000 0.301 40 T C 0.444 175.210 174.700 0.109 0.000 1.049 40 T CA 0.342 62.558 62.100 0.194 0.000 1.095 40 T CB 0.812 69.802 68.868 0.203 0.000 0.976 40 T HN 1.339 nan 8.240 nan 0.000 0.539 41 T N -2.475 112.144 114.554 0.108 0.000 2.838 41 T HA 0.479 4.840 4.350 0.018 0.000 0.292 41 T C 1.344 176.078 174.700 0.057 0.000 1.113 41 T CA -0.298 61.849 62.100 0.079 0.000 1.008 41 T CB 1.276 70.194 68.868 0.084 0.000 1.259 41 T HN 0.624 nan 8.240 nan 0.000 0.520 42 S N 0.165 115.892 115.700 0.045 0.000 2.442 42 S HA -0.135 4.346 4.470 0.018 0.000 0.236 42 S C 1.827 176.432 174.600 0.009 0.000 1.007 42 S CA 0.530 58.745 58.200 0.024 0.000 0.965 42 S CB -0.688 62.525 63.200 0.023 0.000 0.773 42 S HN 0.727 nan 8.310 nan 0.000 0.504 43 R N 1.619 122.130 120.500 0.019 0.000 2.211 43 R HA -0.066 4.285 4.340 0.018 0.000 0.240 43 R C 2.170 178.465 176.300 -0.007 0.000 1.144 43 R CA 1.521 57.626 56.100 0.007 0.000 0.992 43 R CB -0.444 29.867 30.300 0.018 0.000 0.869 43 R HN 0.729 nan 8.270 nan 0.000 0.462 44 S N -1.055 114.646 115.700 0.001 0.000 2.540 44 S HA 0.257 4.738 4.470 0.018 0.000 0.218 44 S C 1.779 176.357 174.600 -0.037 0.000 0.977 44 S CA 0.124 58.316 58.200 -0.013 0.000 0.918 44 S CB 0.830 64.036 63.200 0.010 0.000 0.806 44 S HN 0.278 nan 8.310 nan 0.000 0.496 45 A N 3.265 126.055 122.820 -0.049 0.000 1.884 45 A HA -0.179 4.152 4.320 0.018 0.000 0.219 45 A C 2.500 179.985 177.584 -0.165 0.000 1.197 45 A CA 2.564 54.544 52.037 -0.094 0.000 0.637 45 A CB -1.682 17.258 19.000 -0.101 0.000 0.827 45 A HN 0.881 nan 8.150 nan 0.000 0.450 46 S N -0.222 115.375 115.700 -0.173 0.000 2.387 46 S HA -0.189 4.292 4.470 0.018 0.000 0.230 46 S C 1.663 176.163 174.600 -0.167 0.000 1.035 46 S CA 1.685 59.755 58.200 -0.217 0.000 1.014 46 S CB -0.626 62.478 63.200 -0.161 0.000 0.836 46 S HN 0.258 nan 8.310 nan 0.000 0.466 47 L N 1.813 122.974 121.223 -0.103 0.000 2.046 47 L HA 0.053 4.404 4.340 0.018 0.000 0.208 47 L C 2.775 179.610 176.870 -0.057 0.000 1.077 47 L CA 1.581 56.381 54.840 -0.067 0.000 0.747 47 L CB -1.343 40.689 42.059 -0.044 0.000 0.896 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 R N 0.166 120.627 120.500 -0.066 0.000 2.070 48 R HA -0.156 4.195 4.340 0.018 0.000 0.233 48 R C 2.217 178.482 176.300 -0.060 0.000 1.137 48 R CA 1.612 57.689 56.100 -0.038 0.000 0.945 48 R CB -0.640 29.639 30.300 -0.035 0.000 0.845 48 R HN 0.459 nan 8.270 nan 0.000 0.430 49 Q N 0.116 119.794 119.800 -0.204 0.000 2.133 49 Q HA -0.207 4.144 4.340 0.018 0.000 0.208 49 Q C 1.933 177.871 176.000 -0.103 0.000 0.991 49 Q CA 1.857 57.460 55.803 -0.333 0.000 0.867 49 Q CB -0.145 28.068 28.738 -0.875 0.000 0.911 49 Q HN 0.200 nan 8.270 nan 0.000 0.417 50 K N 1.109 121.461 120.400 -0.081 0.000 2.009 50 K HA -0.139 4.191 4.320 0.018 0.000 0.210 50 K C 1.928 178.608 176.600 0.133 0.000 1.049 50 K CA 1.375 57.678 56.287 0.026 0.000 0.929 50 K CB -0.230 32.273 32.500 0.004 0.000 0.714 50 K HN 0.187 nan 8.250 nan 0.000 0.440 51 K N 0.451 120.921 120.400 0.117 0.000 2.097 51 K HA -0.067 4.264 4.320 0.018 0.000 0.206 51 K C 2.033 178.843 176.600 0.351 0.000 1.049 51 K CA 0.759 57.153 56.287 0.179 0.000 0.933 51 K CB -0.063 32.504 32.500 0.112 0.000 0.717 51 K HN -0.114 nan 8.250 nan 0.000 0.442 52 V N 1.016 121.128 119.914 0.329 0.000 3.306 52 V HA -0.048 4.083 4.120 0.018 0.000 0.264 52 V C 0.290 176.594 176.094 0.351 0.000 1.149 52 V CA 0.975 63.519 62.300 0.407 0.000 1.143 52 V CB 0.308 32.289 31.823 0.263 0.000 0.767 52 V HN 0.216 nan 8.190 nan 0.000 0.476 53 T N 3.155 117.953 114.554 0.407 0.000 2.733 53 T HA 0.595 4.956 4.350 0.018 0.000 0.294 53 T C -0.742 174.169 174.700 0.351 0.000 0.956 53 T CA -0.081 62.222 62.100 0.337 0.000 0.987 53 T CB 0.190 69.366 68.868 0.512 0.000 0.920 53 T HN 0.353 nan 8.240 nan 0.000 0.470 54 F N 0.065 120.124 119.950 0.181 0.000 2.807 54 F HA 0.579 5.114 4.527 0.014 0.000 0.316 54 F C -1.125 174.715 175.800 0.067 0.000 1.162 54 F CA -1.668 56.398 58.000 0.109 0.000 0.910 54 F CB 0.587 39.642 39.000 0.092 0.000 1.314 54 F HN 0.218 nan 8.300 nan 0.000 0.454 55 D N 0.382 120.967 120.400 0.309 0.000 2.304 55 D HA 0.575 5.226 4.640 0.018 0.000 0.247 55 D C -0.838 175.604 176.300 0.238 0.000 1.089 55 D CA -0.068 54.036 54.000 0.174 0.000 0.910 55 D CB 0.855 41.725 40.800 0.118 0.000 1.199 55 D HN 0.486 nan 8.370 nan 0.000 0.426 56 R N 1.521 122.097 120.500 0.126 0.000 2.532 56 R HA 0.478 4.829 4.340 0.018 0.000 0.295 56 R C -0.913 175.427 176.300 0.066 0.000 0.968 56 R CA -0.660 55.514 56.100 0.123 0.000 0.916 56 R CB 1.026 31.364 30.300 0.065 0.000 1.124 56 R HN 0.350 nan 8.270 nan 0.000 0.463 57 L N 3.252 124.513 121.223 0.062 0.000 2.262 57 L HA 0.426 4.777 4.340 0.018 0.000 0.288 57 L C -0.660 176.219 176.870 0.015 0.000 1.035 57 L CA -0.041 54.816 54.840 0.028 0.000 0.820 57 L CB 1.236 43.307 42.059 0.020 0.000 1.204 57 L HN 0.661 nan 8.230 nan 0.000 0.424 58 Q N 3.112 122.910 119.800 -0.003 0.000 2.274 58 Q HA 0.541 4.892 4.340 0.018 0.000 0.268 58 Q C -1.863 174.116 176.000 -0.035 0.000 1.015 58 Q CA -0.410 55.384 55.803 -0.014 0.000 0.775 58 Q CB 2.645 31.366 28.738 -0.028 0.000 1.256 58 Q HN 0.400 nan 8.270 nan 0.000 0.442 59 V N 5.728 125.625 119.914 -0.029 0.000 2.443 59 V HA 0.426 4.557 4.120 0.018 0.000 0.293 59 V C -0.444 175.634 176.094 -0.026 0.000 1.021 59 V CA -0.613 61.663 62.300 -0.040 0.000 0.848 59 V CB 1.450 33.250 31.823 -0.039 0.000 0.998 59 V HN 0.745 nan 8.190 nan 0.000 0.424 60 L N 5.352 126.509 121.223 -0.110 0.000 2.343 60 L HA 0.715 5.066 4.340 0.018 0.000 0.275 60 L C -0.107 176.748 176.870 -0.026 0.000 1.056 60 L CA -0.446 54.273 54.840 -0.202 0.000 0.804 60 L CB 1.484 43.240 42.059 -0.505 0.000 1.203 60 L HN 0.712 nan 8.230 nan 0.000 0.440 61 D N -0.387 120.077 120.400 0.107 0.000 2.758 61 D HA 0.171 4.822 4.640 0.018 0.000 0.279 61 D C -0.087 176.282 176.300 0.115 0.000 1.111 61 D CA -0.550 53.511 54.000 0.101 0.000 1.109 61 D CB 0.866 41.728 40.800 0.104 0.000 1.428 61 D HN 0.315 nan 8.370 nan 0.000 0.586 62 D N -0.637 119.771 120.400 0.013 0.000 2.097 62 D HA -0.158 4.493 4.640 0.018 0.000 0.195 62 D C 1.802 178.109 176.300 0.011 0.000 0.989 62 D CA 1.316 55.296 54.000 -0.033 0.000 0.827 62 D CB -0.261 40.454 40.800 -0.141 0.000 0.966 62 D HN 0.410 nan 8.370 nan 0.000 0.456 63 H N -0.362 118.785 119.070 0.129 0.000 2.353 63 H HA -0.171 4.396 4.556 0.018 0.000 0.298 63 H C 2.074 177.464 175.328 0.104 0.000 1.103 63 H CA 1.101 57.220 56.048 0.118 0.000 1.293 63 H CB -0.701 29.154 29.762 0.155 0.000 1.372 63 H HN 0.360 nan 8.280 nan 0.000 0.501 64 Y N 1.936 122.301 120.300 0.108 0.000 2.163 64 Y HA -0.184 4.378 4.550 0.019 0.000 0.288 64 Y C 2.666 178.528 175.900 -0.064 0.000 1.136 64 Y CA 1.439 59.476 58.100 -0.104 0.000 1.147 64 Y CB 0.015 38.306 38.460 -0.281 0.000 0.987 64 Y HN -0.037 nan 8.280 nan 0.000 0.509 65 R N 0.165 120.797 120.500 0.219 0.000 2.096 65 R HA -0.145 4.205 4.340 0.018 0.000 0.235 65 R C 1.661 177.967 176.300 0.010 0.000 1.127 65 R CA 1.417 57.581 56.100 0.107 0.000 0.968 65 R CB -0.366 30.000 30.300 0.109 0.000 0.861 65 R HN 0.436 nan 8.270 nan 0.000 0.440 66 D N 0.382 120.799 120.400 0.027 0.000 2.117 66 D HA -0.111 4.540 4.640 0.018 0.000 0.197 66 D C 2.008 178.299 176.300 -0.014 0.000 0.987 66 D CA 1.040 55.050 54.000 0.017 0.000 0.829 66 D CB -0.172 40.659 40.800 0.052 0.000 0.961 66 D HN 0.013 nan 8.370 nan 0.000 0.460 67 V N 1.363 121.249 119.914 -0.047 0.000 2.358 67 V HA -0.170 3.961 4.120 0.018 0.000 0.246 67 V C 2.595 178.620 176.094 -0.114 0.000 1.047 67 V CA 0.864 63.115 62.300 -0.082 0.000 1.035 67 V CB -0.411 31.331 31.823 -0.135 0.000 0.658 67 V HN 0.197 nan 8.190 nan 0.000 0.452 68 L N -0.039 121.063 121.223 -0.201 0.000 1.989 68 L HA -0.262 4.089 4.340 0.018 0.000 0.211 68 L C 2.707 179.521 176.870 -0.092 0.000 1.071 68 L CA 2.022 56.747 54.840 -0.191 0.000 0.749 68 L CB -0.318 41.604 42.059 -0.228 0.000 0.890 68 L HN 0.309 nan 8.230 nan 0.000 0.431 69 K N -0.428 119.936 120.400 -0.060 0.000 2.147 69 K HA -0.203 4.128 4.320 0.018 0.000 0.205 69 K C 1.851 178.437 176.600 -0.023 0.000 1.049 69 K CA 1.593 57.861 56.287 -0.032 0.000 0.936 69 K CB -0.132 32.358 32.500 -0.016 0.000 0.722 69 K HN 0.474 nan 8.250 nan 0.000 0.446 70 E N 0.712 120.902 120.200 -0.017 0.000 2.077 70 E HA -0.145 4.216 4.350 0.018 0.000 0.193 70 E C 2.056 178.655 176.600 -0.001 0.000 0.989 70 E CA 1.223 57.623 56.400 0.000 0.000 0.800 70 E CB -0.055 29.654 29.700 0.015 0.000 0.746 70 E HN 0.282 nan 8.360 nan 0.000 0.452 71 M N 0.619 120.215 119.600 -0.006 0.000 2.099 71 M HA -0.154 4.337 4.480 0.018 0.000 0.262 71 M C 2.183 178.460 176.300 -0.039 0.000 1.067 71 M CA 1.309 56.599 55.300 -0.015 0.000 1.124 71 M CB -0.157 32.433 32.600 -0.016 0.000 1.353 71 M HN -0.069 nan 8.290 nan 0.000 0.410 72 K N 0.497 120.872 120.400 -0.043 0.000 2.063 72 K HA -0.142 4.189 4.320 0.018 0.000 0.208 72 K C 2.124 178.709 176.600 -0.026 0.000 1.048 72 K CA 1.581 57.845 56.287 -0.039 0.000 0.928 72 K CB -0.426 32.052 32.500 -0.037 0.000 0.713 72 K HN 0.333 nan 8.250 nan 0.000 0.442 73 A N 2.347 125.155 122.820 -0.019 0.000 1.873 73 A HA -0.222 4.109 4.320 0.018 0.000 0.218 73 A C 2.043 179.617 177.584 -0.016 0.000 1.193 73 A CA 1.727 53.756 52.037 -0.013 0.000 0.629 73 A CB -0.322 18.674 19.000 -0.007 0.000 0.826 73 A HN 0.199 nan 8.150 nan 0.000 0.447 74 K N -0.418 119.969 120.400 -0.021 0.000 2.097 74 K HA -0.038 4.293 4.320 0.018 0.000 0.205 74 K C 2.307 178.886 176.600 -0.035 0.000 1.050 74 K CA 1.128 57.398 56.287 -0.029 0.000 0.938 74 K CB -0.522 31.954 32.500 -0.041 0.000 0.718 74 K HN 0.455 nan 8.250 nan 0.000 0.442 75 A N 2.085 124.882 122.820 -0.037 0.000 1.940 75 A HA -0.147 4.184 4.320 0.018 0.000 0.219 75 A C 2.055 179.631 177.584 -0.015 0.000 1.176 75 A CA 2.065 54.083 52.037 -0.031 0.000 0.631 75 A CB -0.583 18.398 19.000 -0.031 0.000 0.814 75 A HN 0.404 nan 8.150 nan 0.000 0.446 76 S N -1.662 114.031 115.700 -0.012 0.000 2.851 76 S HA 0.062 4.543 4.470 0.018 0.000 0.227 76 S C 1.065 175.662 174.600 -0.005 0.000 0.958 76 S CA 0.950 59.147 58.200 -0.004 0.000 0.990 76 S CB -0.416 62.782 63.200 -0.003 0.000 0.790 76 S HN 0.387 nan 8.310 nan 0.000 0.509 77 T N 1.409 115.956 114.554 -0.011 0.000 3.051 77 T HA 0.231 4.592 4.350 0.018 0.000 0.255 77 T C 0.506 175.199 174.700 -0.012 0.000 1.085 77 T CA 0.134 62.226 62.100 -0.012 0.000 1.109 77 T CB 0.025 68.881 68.868 -0.020 0.000 0.921 77 T HN 0.316 nan 8.240 nan 0.000 0.488 78 V N 2.412 122.319 119.914 -0.012 0.000 2.649 78 V HA 0.366 4.497 4.120 0.018 0.000 0.292 78 V C 0.042 176.135 176.094 -0.000 0.000 1.055 78 V CA -0.472 61.822 62.300 -0.010 0.000 1.023 78 V CB 1.269 33.084 31.823 -0.014 0.000 0.992 78 V HN 0.128 nan 8.190 nan 0.000 0.480 79 K N 2.985 123.385 120.400 -0.000 0.000 2.463 79 K HA 0.738 5.069 4.320 0.018 0.000 0.255 79 K C -0.832 175.772 176.600 0.007 0.000 0.942 79 K CA -0.433 55.858 56.287 0.007 0.000 0.814 79 K CB 1.588 34.092 32.500 0.007 0.000 1.122 79 K HN 0.864 nan 8.250 nan 0.000 0.425 80 A N 4.039 126.867 122.820 0.013 0.000 2.342 80 A HA 0.506 4.837 4.320 0.018 0.000 0.323 80 A C -1.142 176.457 177.584 0.025 0.000 1.125 80 A CA -0.917 51.128 52.037 0.014 0.000 0.785 80 A CB 0.775 19.778 19.000 0.006 0.000 1.221 80 A HN 0.808 nan 8.150 nan 0.000 0.463 81 K N 1.394 121.811 120.400 0.029 0.000 2.110 81 K HA 0.680 5.011 4.320 0.018 0.000 0.263 81 K C -0.495 176.128 176.600 0.039 0.000 0.975 81 K CA -0.785 55.520 56.287 0.031 0.000 0.895 81 K CB 0.997 33.512 32.500 0.025 0.000 1.060 81 K HN 0.458 nan 8.250 nan 0.000 0.448 82 L N 0.045 121.288 121.223 0.032 0.000 2.399 82 L HA 0.455 4.806 4.340 0.018 0.000 0.265 82 L C -0.572 176.285 176.870 -0.021 0.000 1.089 82 L CA -0.911 53.944 54.840 0.025 0.000 0.802 82 L CB -0.282 41.801 42.059 0.039 0.000 1.180 82 L HN 0.448 nan 8.230 nan 0.000 0.454 83 L N 1.291 122.486 121.223 -0.046 0.000 2.418 83 L HA 0.534 4.885 4.340 0.018 0.000 0.265 83 L C 0.872 177.649 176.870 -0.154 0.000 1.143 83 L CA 0.374 55.167 54.840 -0.079 0.000 0.809 83 L CB 1.157 43.170 42.059 -0.077 0.000 1.124 83 L HN 1.054 nan 8.230 nan 0.000 0.456 84 S N 1.579 117.199 115.700 -0.135 0.000 2.624 84 S HA 0.344 4.825 4.470 0.018 0.000 0.263 84 S C 1.407 175.897 174.600 -0.184 0.000 1.287 84 S CA -0.646 57.459 58.200 -0.158 0.000 0.990 84 S CB 0.495 63.628 63.200 -0.112 0.000 0.950 84 S HN 0.462 nan 8.310 nan 0.000 0.561 85 I N 0.416 120.867 120.570 -0.198 0.000 2.361 85 I HA -0.169 4.012 4.170 0.018 0.000 0.251 85 I C 2.718 178.748 176.117 -0.146 0.000 1.133 85 I CA 1.601 62.788 61.300 -0.190 0.000 1.413 85 I CB -0.540 37.352 38.000 -0.181 0.000 1.073 85 I HN 0.865 nan 8.210 nan 0.000 0.424 86 E N 1.547 121.672 120.200 -0.126 0.000 2.017 86 E HA -0.243 4.118 4.350 0.018 0.000 0.193 86 E C 1.997 178.528 176.600 -0.114 0.000 0.997 86 E CA 1.484 57.821 56.400 -0.105 0.000 0.804 86 E CB 0.050 29.699 29.700 -0.085 0.000 0.757 86 E HN 0.472 nan 8.360 nan 0.000 0.448 87 E N 0.208 120.336 120.200 -0.119 0.000 2.160 87 E HA -0.229 4.132 4.350 0.018 0.000 0.195 87 E C 1.966 178.446 176.600 -0.201 0.000 0.991 87 E CA 0.946 57.262 56.400 -0.140 0.000 0.810 87 E CB -0.163 29.465 29.700 -0.121 0.000 0.742 87 E HN 0.343 nan 8.360 nan 0.000 0.466 88 A N 0.778 123.485 122.820 -0.188 0.000 1.897 88 A HA -0.134 4.197 4.320 0.018 0.000 0.215 88 A C 2.389 179.868 177.584 -0.175 0.000 1.181 88 A CA 0.939 52.854 52.037 -0.202 0.000 0.620 88 A CB -0.697 18.211 19.000 -0.153 0.000 0.821 88 A HN 0.360 nan 8.150 nan 0.000 0.443 89 C N -0.218 118.999 119.300 -0.139 0.000 2.425 89 C HA -0.057 4.414 4.460 0.018 0.000 0.277 89 C C 2.552 177.468 174.990 -0.124 0.000 1.280 89 C CA 1.209 60.159 59.018 -0.113 0.000 1.744 89 C CB -1.030 26.652 27.740 -0.097 0.000 1.989 89 C HN 0.575 nan 8.230 nan 0.000 0.491 90 K N 0.574 120.896 120.400 -0.130 0.000 2.362 90 K HA 0.011 4.342 4.320 0.018 0.000 0.200 90 K C 1.442 177.959 176.600 -0.138 0.000 1.046 90 K CA 0.827 57.048 56.287 -0.110 0.000 0.952 90 K CB -0.136 32.308 32.500 -0.093 0.000 0.753 90 K HN 0.548 nan 8.250 nan 0.000 0.466 91 L N 0.614 121.699 121.223 -0.230 0.000 2.567 91 L HA 0.022 4.373 4.340 0.018 0.000 0.225 91 L C 0.418 177.151 176.870 -0.228 0.000 1.119 91 L CA 0.159 54.797 54.840 -0.337 0.000 0.871 91 L CB 0.078 41.804 42.059 -0.555 0.000 1.036 91 L HN -0.034 nan 8.230 nan 0.000 0.459 92 T N 3.003 117.455 114.554 -0.170 0.000 2.814 92 T HA 0.170 4.531 4.350 0.018 0.000 0.297 92 T C -2.272 172.294 174.700 -0.222 0.000 0.956 92 T CA -1.032 60.976 62.100 -0.153 0.000 1.123 92 T CB 0.808 69.606 68.868 -0.116 0.000 0.902 92 T HN -0.051 nan 8.240 nan 0.000 0.528 93 P HA 0.163 nan 4.420 nan 0.000 0.268 93 P C -2.116 174.877 177.300 -0.512 0.000 1.205 93 P CA -1.638 61.201 63.100 -0.435 0.000 0.771 93 P CB 0.391 31.983 31.700 -0.180 0.000 0.858 94 P HA -0.175 nan 4.420 nan 0.000 0.217 94 P C 0.794 177.714 177.300 -0.633 0.000 1.148 94 P CA 1.781 64.452 63.100 -0.716 0.000 0.834 94 P CB -0.167 30.987 31.700 -0.910 0.000 0.783 95 H N -2.310 116.647 119.070 -0.188 0.000 2.505 95 H HA 0.276 4.843 4.556 0.018 0.000 0.286 95 H C 0.548 175.810 175.328 -0.109 0.000 1.072 95 H CA -0.289 55.690 56.048 -0.114 0.000 1.141 95 H CB -0.211 29.503 29.762 -0.078 0.000 1.550 95 H HN 0.056 nan 8.280 nan 0.000 0.547 96 S N 0.976 116.630 115.700 -0.077 0.000 2.573 96 S HA 0.314 4.795 4.470 0.018 0.000 0.277 96 S C 0.652 175.218 174.600 -0.058 0.000 1.346 96 S CA -0.469 57.681 58.200 -0.082 0.000 1.034 96 S CB 0.407 63.549 63.200 -0.097 0.000 0.879 96 S HN 0.502 nan 8.310 nan 0.000 0.528 97 A N 4.196 126.966 122.820 -0.083 0.000 2.545 97 A HA 0.267 4.598 4.320 0.018 0.000 0.253 97 A C 0.534 178.106 177.584 -0.020 0.000 1.074 97 A CA -0.202 51.810 52.037 -0.040 0.000 0.760 97 A CB -0.394 18.586 19.000 -0.034 0.000 1.005 97 A HN 0.872 nan 8.150 nan 0.000 0.506 98 K N 2.323 122.698 120.400 -0.041 0.000 2.344 98 K HA 0.267 4.598 4.320 0.018 0.000 0.260 98 K C 0.445 176.944 176.600 -0.168 0.000 0.988 98 K CA 0.287 56.508 56.287 -0.111 0.000 0.909 98 K CB 0.233 32.665 32.500 -0.114 0.000 0.968 98 K HN 0.465 nan 8.250 nan 0.000 0.505 99 S N -0.221 115.250 115.700 -0.383 0.000 2.601 99 S HA 0.111 4.592 4.470 0.018 0.000 0.271 99 S C 0.383 174.739 174.600 -0.407 0.000 1.305 99 S CA -0.768 57.172 58.200 -0.434 0.000 1.022 99 S CB 0.703 63.318 63.200 -0.975 0.000 0.940 99 S HN 0.647 nan 8.310 nan 0.000 0.525 100 K N 2.141 122.266 120.400 -0.458 0.000 2.525 100 K HA 0.058 4.389 4.320 0.018 0.000 0.192 100 K C -0.394 175.740 176.600 -0.776 0.000 1.029 100 K CA 0.680 56.600 56.287 -0.613 0.000 1.029 100 K CB -0.130 31.914 32.500 -0.759 0.000 0.814 100 K HN 0.613 nan 8.250 nan 0.000 0.503 101 F N 0.485 120.252 119.950 -0.305 0.000 2.983 101 F HA 0.233 4.771 4.527 0.017 0.000 0.307 101 F C 1.334 177.020 175.800 -0.190 0.000 1.218 101 F CA -0.359 57.485 58.000 -0.260 0.000 1.323 101 F CB 0.714 39.459 39.000 -0.425 0.000 0.989 101 F HN 0.138 nan 8.300 nan 0.000 0.509 102 G N 0.483 109.224 108.800 -0.099 0.000 3.597 102 G HA2 -0.336 3.634 3.960 0.018 0.000 0.256 102 G HA3 -0.336 3.634 3.960 0.018 0.000 0.256 102 G C 0.190 175.046 174.900 -0.074 0.000 1.792 102 G CA -0.240 44.850 45.100 -0.016 0.000 1.219 102 G HN 0.437 nan 8.290 nan 0.000 0.577 103 Y N 1.915 122.207 120.300 -0.013 0.000 2.741 103 Y HA 0.403 4.964 4.550 0.018 0.000 0.351 103 Y C 0.921 176.815 175.900 -0.010 0.000 1.274 103 Y CA 0.214 58.309 58.100 -0.008 0.000 1.482 103 Y CB 0.071 38.532 38.460 0.003 0.000 1.357 103 Y HN 1.139 nan 8.280 nan 0.000 0.657 104 G N -0.170 108.660 108.800 0.051 0.000 3.042 104 G HA2 0.507 4.477 3.960 0.018 0.000 0.278 104 G HA3 0.507 4.477 3.960 0.018 0.000 0.278 104 G C 0.342 175.297 174.900 0.091 0.000 1.371 104 G CA -0.887 44.203 45.100 -0.016 0.000 1.009 104 G HN 1.057 nan 8.290 nan 0.000 0.523 105 A N 0.069 122.899 122.820 0.017 0.000 1.892 105 A HA -0.126 4.205 4.320 0.018 0.000 0.218 105 A C 2.251 179.817 177.584 -0.031 0.000 1.188 105 A CA 2.714 54.743 52.037 -0.013 0.000 0.631 105 A CB -0.772 18.172 19.000 -0.094 0.000 0.822 105 A HN 0.817 nan 8.150 nan 0.000 0.447 106 K N -0.229 120.145 120.400 -0.043 0.000 2.044 106 K HA -0.231 4.100 4.320 0.018 0.000 0.210 106 K C 1.329 177.921 176.600 -0.014 0.000 1.049 106 K CA 1.903 58.160 56.287 -0.050 0.000 0.927 106 K CB -0.631 31.850 32.500 -0.033 0.000 0.713 106 K HN 0.388 nan 8.250 nan 0.000 0.443 107 D N 0.953 121.375 120.400 0.037 0.000 2.104 107 D HA -0.133 4.518 4.640 0.018 0.000 0.194 107 D C 2.199 178.511 176.300 0.020 0.000 0.994 107 D CA 1.498 55.529 54.000 0.052 0.000 0.830 107 D CB -0.334 40.547 40.800 0.136 0.000 0.959 107 D HN 0.106 nan 8.370 nan 0.000 0.452 108 V N 1.319 121.268 119.914 0.059 0.000 2.332 108 V HA -0.256 3.875 4.120 0.018 0.000 0.248 108 V C 2.614 178.682 176.094 -0.044 0.000 1.055 108 V CA 1.869 64.170 62.300 0.003 0.000 1.038 108 V CB -0.497 31.366 31.823 0.066 0.000 0.651 108 V HN 0.164 nan 8.190 nan 0.000 0.450 109 R N 0.436 120.905 120.500 -0.052 0.000 2.115 109 R HA -0.133 4.218 4.340 0.018 0.000 0.230 109 R C 1.741 178.005 176.300 -0.061 0.000 1.111 109 R CA 1.818 57.872 56.100 -0.076 0.000 0.976 109 R CB -0.202 30.033 30.300 -0.108 0.000 0.870 109 R HN 0.513 nan 8.270 nan 0.000 0.445 110 N N 0.812 119.483 118.700 -0.048 0.000 2.412 110 N HA 0.060 4.810 4.740 0.018 0.000 0.184 110 N C 0.042 175.525 175.510 -0.045 0.000 1.101 110 N CA 0.599 53.624 53.050 -0.040 0.000 0.881 110 N CB 0.266 38.736 38.487 -0.029 0.000 0.969 110 N HN 0.234 nan 8.380 nan 0.000 0.459 111 L N 0.791 121.980 121.223 -0.056 0.000 3.598 111 L HA -0.203 4.148 4.340 0.018 0.000 0.422 111 L C 0.220 177.052 176.870 -0.063 0.000 1.262 111 L CA -0.142 54.656 54.840 -0.069 0.000 0.889 111 L CB -2.605 39.415 42.059 -0.064 0.000 1.857 111 L HN 0.158 nan 8.230 nan 0.000 0.858 112 S N -1.366 114.299 115.700 -0.058 0.000 2.566 112 S HA 0.159 4.640 4.470 0.018 0.000 0.280 112 S C 1.369 175.930 174.600 -0.065 0.000 1.343 112 S CA 0.387 58.560 58.200 -0.044 0.000 1.036 112 S CB 1.872 65.060 63.200 -0.019 0.000 0.866 112 S HN 0.385 nan 8.310 nan 0.000 0.526 113 S N 2.150 117.823 115.700 -0.045 0.000 2.370 113 S HA -0.200 4.281 4.470 0.018 0.000 0.226 113 S C 2.109 176.674 174.600 -0.058 0.000 1.033 113 S CA 1.657 59.829 58.200 -0.047 0.000 1.011 113 S CB -0.661 62.523 63.200 -0.027 0.000 0.852 113 S HN 0.897 nan 8.310 nan 0.000 0.457 114 R N 0.713 121.186 120.500 -0.045 0.000 2.090 114 R HA 0.176 4.527 4.340 0.018 0.000 0.228 114 R C 2.318 178.518 176.300 -0.166 0.000 1.110 114 R CA 1.356 57.433 56.100 -0.038 0.000 0.973 114 R CB -0.872 29.450 30.300 0.036 0.000 0.869 114 R HN 0.318 nan 8.270 nan 0.000 0.440 115 A N 1.859 124.487 122.820 -0.319 0.000 1.845 115 A HA -0.141 4.190 4.320 0.018 0.000 0.215 115 A C 2.479 179.756 177.584 -0.511 0.000 1.195 115 A CA 2.045 53.570 52.037 -0.853 0.000 0.616 115 A CB -1.083 17.569 19.000 -0.581 0.000 0.832 115 A HN 0.372 nan 8.150 nan 0.000 0.443 116 V N -1.034 118.719 119.914 -0.269 0.000 2.490 116 V HA -0.242 3.889 4.120 0.018 0.000 0.250 116 V C 1.882 177.893 176.094 -0.138 0.000 1.061 116 V CA 2.537 64.729 62.300 -0.181 0.000 1.064 116 V CB -1.142 30.603 31.823 -0.130 0.000 0.670 116 V HN 0.470 nan 8.190 nan 0.000 0.461 117 N N 0.424 119.057 118.700 -0.112 0.000 2.058 117 N HA -0.199 4.552 4.740 0.018 0.000 0.191 117 N C 1.970 177.450 175.510 -0.049 0.000 1.037 117 N CA 2.119 55.132 53.050 -0.062 0.000 0.848 117 N CB -0.919 37.551 38.487 -0.029 0.000 1.021 117 N HN 0.807 nan 8.380 nan 0.000 0.422 118 H N 0.927 119.914 119.070 -0.137 0.000 2.387 118 H HA -0.034 4.533 4.556 0.018 0.000 0.299 118 H C 2.038 177.324 175.328 -0.070 0.000 1.099 118 H CA 1.177 57.172 56.048 -0.088 0.000 1.315 118 H CB -0.106 29.660 29.762 0.007 0.000 1.380 118 H HN 0.179 nan 8.280 nan 0.000 0.513 119 I N 0.451 120.948 120.570 -0.121 0.000 2.361 119 I HA -0.240 3.941 4.170 0.018 0.000 0.251 119 I C 2.774 178.845 176.117 -0.077 0.000 1.133 119 I CA 0.955 62.198 61.300 -0.096 0.000 1.413 119 I CB -0.181 37.770 38.000 -0.082 0.000 1.073 119 I HN 0.206 nan 8.210 nan 0.000 0.424 120 R N 0.324 120.775 120.500 -0.082 0.000 2.115 120 R HA -0.096 4.255 4.340 0.018 0.000 0.226 120 R C 2.562 178.869 176.300 0.011 0.000 1.100 120 R CA 1.615 57.700 56.100 -0.025 0.000 0.980 120 R CB -0.241 30.033 30.300 -0.043 0.000 0.875 120 R HN 0.449 nan 8.270 nan 0.000 0.445 121 S N 0.114 115.762 115.700 -0.087 0.000 2.395 121 S HA -0.046 4.435 4.470 0.018 0.000 0.225 121 S C 2.119 176.632 174.600 -0.145 0.000 1.027 121 S CA 0.703 58.837 58.200 -0.111 0.000 0.965 121 S CB -0.377 62.731 63.200 -0.153 0.000 0.812 121 S HN 0.016 nan 8.310 nan 0.000 0.482 122 V N 1.123 120.889 119.914 -0.245 0.000 2.407 122 V HA -0.136 3.994 4.120 0.018 0.000 0.248 122 V C 2.225 178.307 176.094 -0.020 0.000 1.055 122 V CA 1.895 64.081 62.300 -0.190 0.000 1.049 122 V CB -0.889 30.806 31.823 -0.212 0.000 0.662 122 V HN 0.752 nan 8.190 nan 0.000 0.455 123 W N 0.710 121.930 121.300 -0.133 0.000 2.381 123 W HA -0.108 4.563 4.660 0.019 0.000 0.301 123 W C 2.277 178.751 176.519 -0.076 0.000 1.205 123 W CA 1.430 58.723 57.345 -0.086 0.000 1.285 123 W CB -0.052 29.365 29.460 -0.072 0.000 1.133 123 W HN 0.259 nan 8.180 nan 0.000 0.521 124 E N 0.702 120.934 120.200 0.053 0.000 2.153 124 E HA -0.223 4.138 4.350 0.018 0.000 0.194 124 E C 1.536 178.058 176.600 -0.131 0.000 0.988 124 E CA 1.849 58.222 56.400 -0.045 0.000 0.811 124 E CB -0.682 29.027 29.700 0.016 0.000 0.746 124 E HN 0.433 nan 8.360 nan 0.000 0.466 125 D N -0.231 120.097 120.400 -0.120 0.000 2.144 125 D HA -0.153 4.498 4.640 0.018 0.000 0.199 125 D C 1.855 178.056 176.300 -0.165 0.000 0.984 125 D CA 0.524 54.449 54.000 -0.125 0.000 0.834 125 D CB 0.063 40.794 40.800 -0.114 0.000 0.955 125 D HN 0.005 nan 8.370 nan 0.000 0.465 126 L N 0.234 121.316 121.223 -0.235 0.000 2.093 126 L HA 0.032 4.383 4.340 0.018 0.000 0.208 126 L C 2.114 178.783 176.870 -0.335 0.000 1.085 126 L CA 1.198 55.861 54.840 -0.295 0.000 0.755 126 L CB -0.516 41.304 42.059 -0.398 0.000 0.904 126 L HN 0.264 nan 8.230 nan 0.000 0.435 127 L N -1.365 119.619 121.223 -0.397 0.000 2.156 127 L HA -0.165 4.186 4.340 0.018 0.000 0.208 127 L C 2.217 178.981 176.870 -0.177 0.000 1.095 127 L CA 1.100 55.754 54.840 -0.309 0.000 0.770 127 L CB -0.376 41.511 42.059 -0.288 0.000 0.914 127 L HN 0.352 nan 8.230 nan 0.000 0.439 128 E N -0.985 119.127 120.200 -0.146 0.000 2.140 128 E HA -0.061 4.300 4.350 0.018 0.000 0.191 128 E C 0.480 177.028 176.600 -0.086 0.000 0.973 128 E CA 0.146 56.488 56.400 -0.097 0.000 0.829 128 E CB 0.316 29.970 29.700 -0.077 0.000 0.781 128 E HN 0.208 nan 8.360 nan 0.000 0.466 129 D N 0.633 120.976 120.400 -0.096 0.000 2.280 129 D HA 0.033 4.684 4.640 0.018 0.000 0.236 129 D C 0.264 176.513 176.300 -0.087 0.000 1.082 129 D CA 0.011 53.963 54.000 -0.079 0.000 0.834 129 D CB 1.529 42.288 40.800 -0.070 0.000 1.100 129 D HN 0.021 nan 8.370 nan 0.000 0.486 130 T N 0.097 114.609 114.554 -0.068 0.000 3.085 130 T HA 0.266 4.627 4.350 0.018 0.000 0.264 130 T C 0.939 175.609 174.700 -0.051 0.000 1.019 130 T CA -0.082 61.977 62.100 -0.067 0.000 0.910 130 T CB 0.407 69.240 68.868 -0.059 0.000 1.059 130 T HN 0.368 nan 8.240 nan 0.000 0.542 131 E N 0.972 121.147 120.200 -0.042 0.000 2.354 131 E HA 0.153 4.513 4.350 0.018 0.000 0.203 131 E C -0.218 176.370 176.600 -0.019 0.000 0.841 131 E CA 0.057 56.441 56.400 -0.028 0.000 1.046 131 E CB 0.616 30.303 29.700 -0.021 0.000 1.040 131 E HN 0.303 nan 8.360 nan 0.000 0.504 132 T N 4.736 119.276 114.554 -0.022 0.000 2.738 132 T HA 0.024 4.385 4.350 0.018 0.000 0.277 132 T C -2.502 172.194 174.700 -0.007 0.000 0.981 132 T CA -0.622 61.472 62.100 -0.010 0.000 1.211 132 T CB 0.282 69.141 68.868 -0.014 0.000 0.932 132 T HN -0.055 nan 8.240 nan 0.000 0.522 133 P HA 0.176 nan 4.420 nan 0.000 0.268 133 P C -0.001 177.295 177.300 -0.006 0.000 1.205 133 P CA -0.201 62.906 63.100 0.012 0.000 0.771 133 P CB 0.424 32.169 31.700 0.075 0.000 0.858 134 I N 2.290 122.839 120.570 -0.036 0.000 2.428 134 I HA 0.127 4.308 4.170 0.018 0.000 0.289 134 I C 0.919 177.019 176.117 -0.029 0.000 1.019 134 I CA -0.341 60.944 61.300 -0.024 0.000 1.351 134 I CB 0.708 38.684 38.000 -0.040 0.000 1.412 134 I HN 0.336 nan 8.210 nan 0.000 0.513 135 D N 4.445 124.845 120.400 0.001 0.000 2.372 135 D HA 0.251 4.901 4.640 0.018 0.000 0.243 135 D C -0.398 175.873 176.300 -0.049 0.000 1.121 135 D CA 0.162 54.150 54.000 -0.019 0.000 0.898 135 D CB 0.872 41.678 40.800 0.011 0.000 1.202 135 D HN 0.627 nan 8.370 nan 0.000 0.428 136 T N -0.702 113.794 114.554 -0.097 0.000 2.903 136 T HA 0.584 4.945 4.350 0.018 0.000 0.299 136 T C -0.392 174.166 174.700 -0.238 0.000 1.093 136 T CA -0.965 61.041 62.100 -0.156 0.000 1.002 136 T CB 1.504 70.304 68.868 -0.113 0.000 1.127 136 T HN 0.227 nan 8.240 nan 0.000 0.488 137 T N 2.218 116.485 114.554 -0.477 0.000 2.867 137 T HA 0.640 5.001 4.350 0.018 0.000 0.282 137 T C -0.463 173.967 174.700 -0.450 0.000 1.000 137 T CA -0.633 61.150 62.100 -0.530 0.000 1.042 137 T CB 0.814 69.177 68.868 -0.841 0.000 0.973 137 T HN 0.737 nan 8.240 nan 0.000 0.465 138 I N 3.441 123.907 120.570 -0.172 0.000 2.509 138 I HA 0.598 4.778 4.170 0.018 0.000 0.293 138 I C -1.240 174.904 176.117 0.045 0.000 1.020 138 I CA -0.897 60.398 61.300 -0.009 0.000 1.088 138 I CB 1.028 39.071 38.000 0.072 0.000 1.267 138 I HN 0.426 nan 8.210 nan 0.000 0.430 139 M N 5.959 125.636 119.600 0.129 0.000 2.575 139 M HA 0.477 4.968 4.480 0.018 0.000 0.284 139 M C -0.783 175.588 176.300 0.117 0.000 1.253 139 M CA -0.583 54.801 55.300 0.140 0.000 0.861 139 M CB 1.856 34.597 32.600 0.236 0.000 1.733 139 M HN 0.609 nan 8.290 nan 0.000 0.462 140 A N 2.055 124.925 122.820 0.084 0.000 2.309 140 A HA 0.444 4.775 4.320 0.018 0.000 0.290 140 A C -0.049 177.582 177.584 0.077 0.000 1.206 140 A CA -0.390 51.687 52.037 0.068 0.000 0.850 140 A CB 0.321 19.348 19.000 0.045 0.000 1.118 140 A HN 0.752 nan 8.150 nan 0.000 0.523 141 K N 1.973 122.421 120.400 0.080 0.000 2.270 141 K HA 0.261 4.591 4.320 0.018 0.000 0.276 141 K C -0.285 176.339 176.600 0.040 0.000 1.023 141 K CA -0.043 56.282 56.287 0.064 0.000 0.955 141 K CB 0.544 33.086 32.500 0.070 0.000 0.975 141 K HN 0.557 nan 8.250 nan 0.000 0.471 142 S N 3.318 119.019 115.700 0.002 0.000 2.473 142 S HA 0.123 4.604 4.470 0.018 0.000 0.312 142 S C -1.024 173.480 174.600 -0.161 0.000 1.087 142 S CA -0.380 57.787 58.200 -0.054 0.000 1.077 142 S CB 0.166 63.340 63.200 -0.044 0.000 1.065 142 S HN 0.482 nan 8.310 nan 0.000 0.510 143 E N 1.519 121.596 120.200 -0.204 0.000 2.238 143 E HA 0.491 4.852 4.350 0.018 0.000 0.267 143 E C -0.762 175.362 176.600 -0.794 0.000 0.887 143 E CA -0.810 55.327 56.400 -0.439 0.000 0.769 143 E CB 2.034 31.555 29.700 -0.299 0.000 1.187 143 E HN 0.433 nan 8.360 nan 0.000 0.416 144 V N 1.095 120.368 119.914 -1.069 0.000 2.547 144 V HA 0.746 4.877 4.120 0.018 0.000 0.299 144 V C -1.152 174.159 176.094 -1.304 0.000 1.040 144 V CA -0.166 61.471 62.300 -1.106 0.000 0.913 144 V CB 0.364 31.582 31.823 -1.009 0.000 0.992 144 V HN 0.591 nan 8.190 nan 0.000 0.449 145 F N 3.163 122.688 119.950 -0.709 0.000 2.726 145 F HA 0.708 5.246 4.527 0.018 0.000 0.324 145 F C 0.021 175.597 175.800 -0.374 0.000 1.140 145 F CA -0.752 56.939 58.000 -0.514 0.000 0.964 145 F CB 1.274 39.986 39.000 -0.479 0.000 1.399 145 F HN 0.807 nan 8.300 nan 0.000 0.491 146 C N 2.760 122.148 119.300 0.146 0.000 2.341 146 C HA 0.791 5.261 4.460 0.018 0.000 0.338 146 C C 0.200 175.377 174.990 0.312 0.000 1.257 146 C CA -0.705 58.428 59.018 0.192 0.000 1.883 146 C CB -0.118 27.692 27.740 0.116 0.000 2.334 146 C HN 0.733 nan 8.230 nan 0.000 0.524 147 V N 4.573 124.697 119.914 0.351 0.000 3.061 147 V HA 0.127 4.258 4.120 0.018 0.000 0.306 147 V C 0.300 176.476 176.094 0.135 0.000 1.118 147 V CA 0.043 62.499 62.300 0.260 0.000 1.231 147 V CB 0.106 32.004 31.823 0.125 0.000 0.956 147 V HN 1.026 nan 8.190 nan 0.000 0.499 148 Q N 4.263 124.107 119.800 0.073 0.000 2.304 148 Q HA 0.211 4.562 4.340 0.018 0.000 0.260 148 Q C -1.619 174.390 176.000 0.016 0.000 0.965 148 Q CA -1.226 54.594 55.803 0.029 0.000 0.898 148 Q CB 1.224 29.960 28.738 -0.003 0.000 1.196 148 Q HN 0.657 nan 8.270 nan 0.000 0.402 149 P HA -0.312 nan 4.420 nan 0.000 0.227 149 P C -0.644 176.656 177.300 -0.000 0.000 1.106 149 P CA 1.861 64.965 63.100 0.007 0.000 0.998 149 P CB -0.084 31.617 31.700 0.001 0.000 0.769 150 E N 1.193 121.389 120.200 -0.007 0.000 2.081 150 E HA 0.034 4.394 4.350 0.018 0.000 0.270 150 E C -0.335 176.255 176.600 -0.016 0.000 1.180 150 E CA -0.137 56.256 56.400 -0.012 0.000 0.926 150 E CB -0.307 29.384 29.700 -0.015 0.000 1.035 150 E HN 0.261 nan 8.360 nan 0.000 0.418 151 K N 2.352 122.742 120.400 -0.016 0.000 2.408 151 K HA -0.153 4.178 4.320 0.018 0.000 0.253 151 K C 0.909 177.489 176.600 -0.034 0.000 1.083 151 K CA 1.305 57.578 56.287 -0.022 0.000 1.172 151 K CB -0.449 32.036 32.500 -0.025 0.000 0.760 151 K HN 0.940 nan 8.250 nan 0.000 0.492 152 G N 2.386 111.159 108.800 -0.045 0.000 2.936 152 G HA2 -0.212 3.758 3.960 0.018 0.000 0.237 152 G HA3 -0.212 3.758 3.960 0.018 0.000 0.237 152 G C 0.634 175.489 174.900 -0.075 0.000 1.403 152 G CA 0.073 45.127 45.100 -0.076 0.000 1.011 152 G HN 1.328 nan 8.290 nan 0.000 0.568 153 G N 0.872 109.632 108.800 -0.065 0.000 2.402 153 G HA2 -0.266 3.705 3.960 0.018 0.000 0.300 153 G HA3 -0.266 3.705 3.960 0.018 0.000 0.300 153 G C 0.562 175.420 174.900 -0.069 0.000 0.987 153 G CA 1.834 46.900 45.100 -0.057 0.000 0.881 153 G HN 0.914 nan 8.290 nan 0.000 0.512 154 R N -0.251 120.176 120.500 -0.121 0.000 2.643 154 R HA 0.260 4.610 4.340 0.018 0.000 0.270 154 R C 0.638 176.890 176.300 -0.079 0.000 1.061 154 R CA 0.134 56.135 56.100 -0.165 0.000 1.107 154 R CB 0.584 30.624 30.300 -0.434 0.000 0.999 154 R HN 0.334 nan 8.270 nan 0.000 0.460 155 K N 3.729 124.125 120.400 -0.008 0.000 2.249 155 K HA 0.227 4.558 4.320 0.018 0.000 0.280 155 K C -1.990 174.623 176.600 0.023 0.000 1.033 155 K CA -1.411 54.828 56.287 -0.080 0.000 0.946 155 K CB 0.650 32.940 32.500 -0.350 0.000 1.005 155 K HN 0.386 nan 8.250 nan 0.000 0.469 156 P HA 0.142 nan 4.420 nan 0.000 0.281 156 P C -0.918 176.422 177.300 0.067 0.000 1.264 156 P CA -0.608 62.513 63.100 0.034 0.000 0.824 156 P CB 1.021 32.721 31.700 -0.000 0.000 1.092 157 A N 2.753 125.621 122.820 0.080 0.000 2.520 157 A HA 0.118 4.449 4.320 0.018 0.000 0.235 157 A C 0.716 178.348 177.584 0.079 0.000 1.065 157 A CA -0.019 52.076 52.037 0.097 0.000 0.764 157 A CB -0.221 18.827 19.000 0.080 0.000 1.002 157 A HN 0.438 nan 8.150 nan 0.000 0.502 158 R N 0.356 120.919 120.500 0.106 0.000 2.560 158 R HA 0.471 4.822 4.340 0.018 0.000 0.270 158 R C -0.848 175.509 176.300 0.096 0.000 1.074 158 R CA -0.338 55.826 56.100 0.107 0.000 1.140 158 R CB 0.605 30.984 30.300 0.132 0.000 1.073 158 R HN 0.668 nan 8.270 nan 0.000 0.527 159 L N 2.801 124.086 121.223 0.103 0.000 2.322 159 L HA 0.467 4.818 4.340 0.018 0.000 0.281 159 L C -0.307 176.654 176.870 0.152 0.000 1.014 159 L CA -0.929 53.974 54.840 0.105 0.000 0.815 159 L CB 1.568 43.667 42.059 0.066 0.000 1.247 159 L HN 0.403 nan 8.230 nan 0.000 0.421 160 I N 3.469 124.146 120.570 0.179 0.000 2.377 160 I HA 0.467 4.648 4.170 0.018 0.000 0.293 160 I C -0.709 175.587 176.117 0.298 0.000 0.987 160 I CA -0.319 61.123 61.300 0.237 0.000 1.185 160 I CB 1.822 39.963 38.000 0.234 0.000 1.341 160 I HN 0.199 nan 8.210 nan 0.000 0.455 161 V N 8.922 129.011 119.914 0.292 0.000 2.409 161 V HA 0.565 4.696 4.120 0.018 0.000 0.291 161 V C -0.671 175.603 176.094 0.300 0.000 1.020 161 V CA -0.463 61.966 62.300 0.215 0.000 0.848 161 V CB 0.949 32.879 31.823 0.177 0.000 0.990 161 V HN 0.603 nan 8.190 nan 0.000 0.430 162 F N 5.154 125.152 119.950 0.080 0.000 2.613 162 F HA 0.954 5.492 4.527 0.020 0.000 0.310 162 F C -3.076 172.765 175.800 0.068 0.000 1.085 162 F CA -2.559 55.489 58.000 0.080 0.000 0.945 162 F CB 1.983 41.026 39.000 0.073 0.000 1.298 162 F HN 0.294 nan 8.300 nan 0.000 0.455 163 P HA 0.203 nan 4.420 nan 0.000 0.283 163 P C -1.244 176.195 177.300 0.232 0.000 1.278 163 P CA -0.216 62.964 63.100 0.133 0.000 0.834 163 P CB 1.677 33.456 31.700 0.131 0.000 1.150 164 D N -0.292 120.218 120.400 0.183 0.000 2.449 164 D HA -0.075 4.576 4.640 0.018 0.000 0.236 164 D C 1.450 177.900 176.300 0.250 0.000 1.149 164 D CA -0.226 53.905 54.000 0.219 0.000 0.878 164 D CB 0.314 41.278 40.800 0.274 0.000 1.198 164 D HN 0.128 nan 8.370 nan 0.000 0.446 165 L N 3.943 125.291 121.223 0.208 0.000 2.064 165 L HA -0.127 4.223 4.340 0.018 0.000 0.216 165 L C 2.030 179.082 176.870 0.304 0.000 1.077 165 L CA 2.712 57.676 54.840 0.207 0.000 0.766 165 L CB -1.050 41.084 42.059 0.126 0.000 0.890 165 L HN 0.683 nan 8.230 nan 0.000 0.435 166 G N -1.338 107.731 108.800 0.448 0.000 2.459 166 G HA2 -0.233 3.738 3.960 0.018 0.000 0.217 166 G HA3 -0.233 3.738 3.960 0.018 0.000 0.217 166 G C 1.539 176.592 174.900 0.254 0.000 1.183 166 G CA 1.175 46.551 45.100 0.460 0.000 0.776 166 G HN 0.359 nan 8.290 nan 0.000 0.552 167 V N 0.952 121.006 119.914 0.232 0.000 2.287 167 V HA -0.211 3.920 4.120 0.018 0.000 0.248 167 V C 2.962 179.157 176.094 0.168 0.000 1.053 167 V CA 2.122 64.521 62.300 0.164 0.000 1.027 167 V CB -0.516 31.389 31.823 0.137 0.000 0.646 167 V HN 0.344 nan 8.190 nan 0.000 0.447 168 R N -0.361 120.247 120.500 0.179 0.000 2.103 168 R HA -0.157 4.194 4.340 0.018 0.000 0.242 168 R C 2.215 178.590 176.300 0.125 0.000 1.142 168 R CA 1.656 57.849 56.100 0.156 0.000 0.960 168 R CB -0.764 29.621 30.300 0.141 0.000 0.858 168 R HN 0.440 nan 8.270 nan 0.000 0.439 169 V N 0.630 120.616 119.914 0.120 0.000 2.261 169 V HA -0.298 3.833 4.120 0.018 0.000 0.246 169 V C 2.543 178.686 176.094 0.081 0.000 1.047 169 V CA 1.712 64.052 62.300 0.067 0.000 1.015 169 V CB -0.534 31.324 31.823 0.058 0.000 0.642 169 V HN 0.453 nan 8.190 nan 0.000 0.446 170 C N -0.203 119.185 119.300 0.147 0.000 2.410 170 C HA -0.162 4.309 4.460 0.018 0.000 0.281 170 C C 2.638 177.798 174.990 0.284 0.000 1.318 170 C CA 0.934 60.114 59.018 0.270 0.000 1.776 170 C CB -1.186 26.789 27.740 0.392 0.000 1.942 170 C HN 0.619 nan 8.230 nan 0.000 0.508 171 E N 0.677 121.001 120.200 0.208 0.000 2.072 171 E HA -0.181 4.180 4.350 0.018 0.000 0.191 171 E C 2.183 178.900 176.600 0.195 0.000 0.985 171 E CA 1.057 57.588 56.400 0.218 0.000 0.801 171 E CB -0.036 29.799 29.700 0.225 0.000 0.750 171 E HN 0.632 nan 8.360 nan 0.000 0.452 172 K N 0.334 120.819 120.400 0.141 0.000 2.032 172 K HA -0.141 4.190 4.320 0.018 0.000 0.209 172 K C 2.172 178.842 176.600 0.116 0.000 1.048 172 K CA 1.558 57.921 56.287 0.126 0.000 0.927 172 K CB -0.154 32.336 32.500 -0.017 0.000 0.712 172 K HN 0.099 nan 8.250 nan 0.000 0.441 173 M N 0.423 120.046 119.600 0.037 0.000 2.106 173 M HA -0.216 4.275 4.480 0.018 0.000 0.259 173 M C 2.410 178.759 176.300 0.082 0.000 1.068 173 M CA 1.901 57.175 55.300 -0.044 0.000 1.100 173 M CB -0.385 32.028 32.600 -0.312 0.000 1.351 173 M HN 0.258 nan 8.290 nan 0.000 0.404 174 A N -0.645 122.322 122.820 0.243 0.000 1.970 174 A HA 0.089 4.420 4.320 0.018 0.000 0.216 174 A C 1.788 179.459 177.584 0.145 0.000 1.170 174 A CA 1.120 53.329 52.037 0.286 0.000 0.645 174 A CB -0.129 19.088 19.000 0.361 0.000 0.816 174 A HN 0.487 nan 8.150 nan 0.000 0.447 175 L N -3.156 118.139 121.223 0.121 0.000 3.217 175 L HA 0.225 4.576 4.340 0.018 0.000 0.288 175 L C 1.658 178.543 176.870 0.024 0.000 1.202 175 L CA -0.007 54.843 54.840 0.017 0.000 1.027 175 L CB 0.048 42.078 42.059 -0.047 0.000 1.427 175 L HN 0.411 nan 8.230 nan 0.000 0.600 176 Y N 1.489 121.792 120.300 0.005 0.000 2.128 176 Y HA -0.337 4.223 4.550 0.018 0.000 0.284 176 Y C 2.262 178.179 175.900 0.029 0.000 1.154 176 Y CA 2.309 60.420 58.100 0.018 0.000 1.149 176 Y CB 0.100 38.553 38.460 -0.012 0.000 0.976 176 Y HN 0.270 nan 8.280 nan 0.000 0.505 177 D N -0.644 119.771 120.400 0.025 0.000 2.092 177 D HA -0.191 4.460 4.640 0.018 0.000 0.193 177 D C 2.285 178.519 176.300 -0.110 0.000 0.994 177 D CA 1.770 55.749 54.000 -0.035 0.000 0.828 177 D CB -0.447 40.379 40.800 0.043 0.000 0.963 177 D HN 0.245 nan 8.370 nan 0.000 0.450 178 V N -0.044 119.810 119.914 -0.099 0.000 2.220 178 V HA -0.239 3.892 4.120 0.018 0.000 0.246 178 V C 2.679 178.663 176.094 -0.184 0.000 1.049 178 V CA 1.562 63.784 62.300 -0.130 0.000 1.003 178 V CB -0.609 31.105 31.823 -0.181 0.000 0.634 178 V HN 0.141 nan 8.190 nan 0.000 0.444 179 V N 0.880 120.653 119.914 -0.235 0.000 2.660 179 V HA -0.204 3.927 4.120 0.018 0.000 0.257 179 V C 2.074 178.024 176.094 -0.240 0.000 1.088 179 V CA 2.289 64.452 62.300 -0.228 0.000 1.106 179 V CB -0.417 31.294 31.823 -0.187 0.000 0.686 179 V HN 0.763 nan 8.190 nan 0.000 0.481 180 S N -3.093 112.453 115.700 -0.256 0.000 2.554 180 S HA 0.117 4.598 4.470 0.018 0.000 0.226 180 S C 1.209 175.715 174.600 -0.158 0.000 0.980 180 S CA 0.375 58.450 58.200 -0.208 0.000 0.939 180 S CB 0.882 63.964 63.200 -0.197 0.000 0.832 180 S HN 0.537 nan 8.310 nan 0.000 0.486 181 T N 1.203 115.655 114.554 -0.169 0.000 3.105 181 T HA 0.299 4.660 4.350 0.018 0.000 0.257 181 T C 1.330 175.927 174.700 -0.171 0.000 0.949 181 T CA -0.184 61.835 62.100 -0.136 0.000 0.959 181 T CB -0.169 68.648 68.868 -0.086 0.000 1.205 181 T HN 0.230 nan 8.240 nan 0.000 0.496 182 L N 2.024 123.147 121.223 -0.167 0.000 2.093 182 L HA 0.059 4.410 4.340 0.018 0.000 0.208 182 L C -1.125 175.589 176.870 -0.260 0.000 1.085 182 L CA 1.466 56.215 54.840 -0.151 0.000 0.755 182 L CB -0.618 41.412 42.059 -0.047 0.000 0.904 182 L HN 0.106 nan 8.230 nan 0.000 0.435 183 P HA -0.218 nan 4.420 nan 0.000 0.215 183 P C 1.345 178.229 177.300 -0.693 0.000 1.153 183 P CA 1.338 64.019 63.100 -0.699 0.000 0.853 183 P CB -0.068 30.863 31.700 -1.282 0.000 0.788 184 Q N -0.953 118.472 119.800 -0.624 0.000 2.224 184 Q HA -0.100 4.251 4.340 0.018 0.000 0.203 184 Q C 1.975 177.850 176.000 -0.209 0.000 0.970 184 Q CA 1.492 57.104 55.803 -0.318 0.000 0.865 184 Q CB -0.427 28.213 28.738 -0.163 0.000 0.922 184 Q HN 0.121 nan 8.270 nan 0.000 0.445 185 A N -0.435 122.268 122.820 -0.195 0.000 1.968 185 A HA -0.067 4.263 4.320 0.018 0.000 0.217 185 A C 2.133 179.637 177.584 -0.132 0.000 1.169 185 A CA 1.032 52.991 52.037 -0.129 0.000 0.638 185 A CB -0.180 18.759 19.000 -0.102 0.000 0.812 185 A HN 0.221 nan 8.150 nan 0.000 0.446 186 V N -0.661 119.143 119.914 -0.184 0.000 2.331 186 V HA -0.133 3.998 4.120 0.018 0.000 0.242 186 V C 2.446 178.389 176.094 -0.251 0.000 1.034 186 V CA 1.959 64.148 62.300 -0.186 0.000 1.027 186 V CB -0.598 31.106 31.823 -0.200 0.000 0.667 186 V HN 0.523 nan 8.190 nan 0.000 0.457 187 M N -0.558 118.819 119.600 -0.372 0.000 2.541 187 M HA 0.281 4.772 4.480 0.018 0.000 0.252 187 M C 1.526 177.691 176.300 -0.225 0.000 1.125 187 M CA 0.934 55.936 55.300 -0.496 0.000 1.091 187 M CB -0.158 32.065 32.600 -0.629 0.000 1.420 187 M HN 0.553 nan 8.290 nan 0.000 0.486 188 G N 1.188 109.895 108.800 -0.155 0.000 2.611 188 G HA2 -0.403 3.568 3.960 0.018 0.000 0.301 188 G HA3 -0.403 3.568 3.960 0.018 0.000 0.301 188 G C 0.823 175.670 174.900 -0.089 0.000 1.233 188 G CA 0.802 45.850 45.100 -0.086 0.000 0.993 188 G HN 0.532 nan 8.290 nan 0.000 0.553 189 S N -0.541 115.128 115.700 -0.052 0.000 2.507 189 S HA 0.129 4.609 4.470 0.018 0.000 0.235 189 S C 2.156 176.611 174.600 -0.241 0.000 0.988 189 S CA 1.889 60.015 58.200 -0.122 0.000 0.944 189 S CB -0.036 63.169 63.200 0.008 0.000 0.762 189 S HN 1.007 nan 8.310 nan 0.000 0.526 190 S N 0.182 115.838 115.700 -0.073 0.000 2.496 190 S HA 0.155 4.635 4.470 0.018 0.000 0.224 190 S C 0.182 174.745 174.600 -0.062 0.000 0.996 190 S CA -0.243 57.957 58.200 0.000 0.000 0.927 190 S CB -0.408 62.901 63.200 0.183 0.000 0.774 190 S HN 0.691 nan 8.310 nan 0.000 0.524 191 Y N 3.384 123.519 120.300 -0.276 0.000 2.637 191 Y HA 0.384 4.945 4.550 0.018 0.000 0.350 191 Y C 1.343 177.002 175.900 -0.401 0.000 1.069 191 Y CA -1.331 56.585 58.100 -0.307 0.000 1.397 191 Y CB -0.198 38.084 38.460 -0.297 0.000 1.163 191 Y HN 0.092 nan 8.280 nan 0.000 0.527 192 G N 4.802 113.131 108.800 -0.785 0.000 2.442 192 G HA2 -0.297 3.673 3.960 0.018 0.000 0.219 192 G HA3 -0.297 3.673 3.960 0.018 0.000 0.219 192 G C 1.246 175.540 174.900 -1.010 0.000 1.141 192 G CA 0.411 45.036 45.100 -0.792 0.000 0.763 192 G HN 0.709 nan 8.290 nan 0.000 0.554 193 F N 1.444 120.672 119.950 -1.205 0.000 2.722 193 F HA 0.010 4.548 4.527 0.018 0.000 0.298 193 F C 2.856 178.389 175.800 -0.446 0.000 1.175 193 F CA 1.044 58.473 58.000 -0.952 0.000 1.462 193 F CB 0.078 38.527 39.000 -0.919 0.000 1.111 193 F HN 0.344 nan 8.300 nan 0.000 0.592 194 Q N -0.376 119.162 119.800 -0.436 0.000 2.398 194 Q HA -0.025 4.326 4.340 0.018 0.000 0.204 194 Q C -0.355 175.536 176.000 -0.182 0.000 0.932 194 Q CA 0.476 56.138 55.803 -0.234 0.000 0.916 194 Q CB -0.300 28.189 28.738 -0.414 0.000 1.024 194 Q HN 0.416 nan 8.270 nan 0.000 0.504 195 Y N 2.356 122.630 120.300 -0.043 0.000 2.320 195 Y HA 0.270 4.831 4.550 0.018 0.000 0.334 195 Y C 0.518 176.272 175.900 -0.243 0.000 1.055 195 Y CA -1.090 56.942 58.100 -0.114 0.000 1.143 195 Y CB 1.294 39.645 38.460 -0.182 0.000 1.193 195 Y HN 0.074 nan 8.280 nan 0.000 0.477 196 S N 2.695 118.158 115.700 -0.395 0.000 2.601 196 S HA 0.223 4.704 4.470 0.018 0.000 0.271 196 S C -2.071 172.192 174.600 -0.562 0.000 1.305 196 S CA -1.302 56.163 58.200 -1.225 0.000 1.022 196 S CB 1.557 64.173 63.200 -0.973 0.000 0.940 196 S HN 0.428 nan 8.310 nan 0.000 0.525 197 P HA -0.246 nan 4.420 nan 0.000 0.219 197 P C 1.465 178.657 177.300 -0.179 0.000 1.161 197 P CA 1.707 64.653 63.100 -0.257 0.000 0.909 197 P CB 0.039 31.624 31.700 -0.191 0.000 0.793 198 K N -0.262 119.997 120.400 -0.235 0.000 2.032 198 K HA -0.236 4.095 4.320 0.018 0.000 0.209 198 K C 2.149 178.673 176.600 -0.126 0.000 1.048 198 K CA 1.722 57.934 56.287 -0.125 0.000 0.927 198 K CB -0.325 32.089 32.500 -0.143 0.000 0.712 198 K HN 0.165 nan 8.250 nan 0.000 0.441 199 Q N -0.127 119.580 119.800 -0.156 0.000 2.167 199 Q HA -0.156 4.195 4.340 0.018 0.000 0.202 199 Q C 2.218 178.046 176.000 -0.288 0.000 0.970 199 Q CA 1.309 57.029 55.803 -0.138 0.000 0.855 199 Q CB -0.138 28.594 28.738 -0.010 0.000 0.911 199 Q HN 0.308 nan 8.270 nan 0.000 0.438 200 R N 0.638 120.990 120.500 -0.246 0.000 2.075 200 R HA -0.120 4.231 4.340 0.018 0.000 0.232 200 R C 2.021 178.214 176.300 -0.178 0.000 1.126 200 R CA 1.160 57.093 56.100 -0.278 0.000 0.963 200 R CB -0.115 30.122 30.300 -0.105 0.000 0.858 200 R HN 0.100 nan 8.270 nan 0.000 0.435 201 V N 1.635 121.471 119.914 -0.130 0.000 2.295 201 V HA -0.241 3.890 4.120 0.018 0.000 0.246 201 V C 2.414 178.418 176.094 -0.150 0.000 1.049 201 V CA 2.256 64.488 62.300 -0.114 0.000 1.024 201 V CB -0.613 31.183 31.823 -0.044 0.000 0.648 201 V HN 0.521 nan 8.190 nan 0.000 0.447 202 E N -0.054 120.069 120.200 -0.128 0.000 2.049 202 E HA -0.320 4.041 4.350 0.018 0.000 0.198 202 E C 2.148 178.664 176.600 -0.140 0.000 1.007 202 E CA 2.139 58.468 56.400 -0.120 0.000 0.809 202 E CB -0.368 29.285 29.700 -0.080 0.000 0.749 202 E HN 0.561 nan 8.360 nan 0.000 0.450 203 F N 0.955 120.703 119.950 -0.336 0.000 2.126 203 F HA -0.191 4.347 4.527 0.018 0.000 0.299 203 F C 1.967 177.627 175.800 -0.233 0.000 1.096 203 F CA 1.405 59.200 58.000 -0.341 0.000 1.255 203 F CB -0.017 38.599 39.000 -0.639 0.000 0.997 203 F HN 0.036 nan 8.300 nan 0.000 0.479 204 L N -0.777 120.274 121.223 -0.287 0.000 2.027 204 L HA -0.212 4.139 4.340 0.018 0.000 0.206 204 L C 2.368 179.073 176.870 -0.276 0.000 1.074 204 L CA 1.023 55.685 54.840 -0.298 0.000 0.745 204 L CB -0.865 41.085 42.059 -0.181 0.000 0.898 204 L HN 0.000 nan 8.230 nan 0.000 0.433 205 V N 0.241 119.974 119.914 -0.302 0.000 2.295 205 V HA -0.305 3.826 4.120 0.018 0.000 0.246 205 V C 2.049 178.015 176.094 -0.213 0.000 1.049 205 V CA 2.262 64.359 62.300 -0.338 0.000 1.024 205 V CB -0.824 30.652 31.823 -0.578 0.000 0.648 205 V HN 0.499 nan 8.190 nan 0.000 0.447 206 N N -0.392 118.171 118.700 -0.228 0.000 2.069 206 N HA -0.192 4.559 4.740 0.018 0.000 0.191 206 N C 1.827 177.213 175.510 -0.207 0.000 1.031 206 N CA 1.848 54.789 53.050 -0.183 0.000 0.852 206 N CB -0.260 38.128 38.487 -0.165 0.000 1.018 206 N HN 0.452 nan 8.380 nan 0.000 0.423 207 T N 0.394 114.746 114.554 -0.337 0.000 2.674 207 T HA -0.201 4.159 4.350 0.018 0.000 0.265 207 T C 1.351 175.946 174.700 -0.176 0.000 1.039 207 T CA 0.893 62.789 62.100 -0.340 0.000 1.150 207 T CB -0.419 68.120 68.868 -0.548 0.000 0.864 207 T HN 0.443 nan 8.240 nan 0.000 0.427 208 W N 2.271 123.399 121.300 -0.286 0.000 2.342 208 W HA -0.095 4.576 4.660 0.018 0.000 0.297 208 W C 1.662 178.084 176.519 -0.161 0.000 1.213 208 W CA 1.236 58.456 57.345 -0.210 0.000 1.251 208 W CB -0.209 29.123 29.460 -0.214 0.000 1.136 208 W HN 0.270 nan 8.180 nan 0.000 0.526 209 K N 0.139 120.555 120.400 0.027 0.000 2.486 209 K HA -0.070 4.261 4.320 0.018 0.000 0.194 209 K C 2.026 178.573 176.600 -0.089 0.000 1.033 209 K CA 1.200 57.477 56.287 -0.016 0.000 1.004 209 K CB -0.011 32.488 32.500 -0.002 0.000 0.798 209 K HN 0.059 nan 8.250 nan 0.000 0.495 210 S N -0.084 115.539 115.700 -0.128 0.000 2.524 210 S HA 0.099 4.580 4.470 0.018 0.000 0.216 210 S C 0.503 175.017 174.600 -0.144 0.000 0.987 210 S CA -0.069 58.059 58.200 -0.120 0.000 0.909 210 S CB 0.159 63.290 63.200 -0.116 0.000 0.781 210 S HN -0.079 nan 8.310 nan 0.000 0.521 211 K N 2.062 122.334 120.400 -0.214 0.000 2.185 211 K HA 0.436 4.767 4.320 0.018 0.000 0.271 211 K C 0.752 177.237 176.600 -0.192 0.000 1.013 211 K CA -0.262 55.889 56.287 -0.227 0.000 0.943 211 K CB 0.775 33.069 32.500 -0.344 0.000 0.998 211 K HN 0.068 nan 8.250 nan 0.000 0.468 212 K N 0.253 120.569 120.400 -0.141 0.000 2.057 212 K HA -0.053 4.277 4.320 0.018 0.000 0.206 212 K C 0.386 176.918 176.600 -0.113 0.000 1.050 212 K CA 1.048 57.274 56.287 -0.103 0.000 0.935 212 K CB 0.063 32.519 32.500 -0.073 0.000 0.715 212 K HN 0.444 nan 8.250 nan 0.000 0.439 213 C N 2.340 121.557 119.300 -0.138 0.000 3.287 213 C HA 0.329 4.800 4.460 0.018 0.000 0.260 213 C C -2.721 172.144 174.990 -0.208 0.000 1.133 213 C CA -2.476 56.466 59.018 -0.127 0.000 1.402 213 C CB 0.131 27.838 27.740 -0.055 0.000 1.832 213 C HN 0.208 nan 8.230 nan 0.000 0.509 214 P HA 0.155 nan 4.420 nan 0.000 0.268 214 P C -0.638 176.309 177.300 -0.588 0.000 1.204 214 P CA 0.539 63.186 63.100 -0.754 0.000 0.768 214 P CB 0.904 31.604 31.700 -1.668 0.000 0.842 215 M N 2.561 121.884 119.600 -0.462 0.000 2.518 215 M HA 0.702 5.192 4.480 0.018 0.000 0.300 215 M C -1.249 174.923 176.300 -0.213 0.000 1.175 215 M CA -0.389 54.689 55.300 -0.369 0.000 0.890 215 M CB 2.379 34.811 32.600 -0.282 0.000 1.710 215 M HN 0.578 nan 8.290 nan 0.000 0.453 216 G N 3.784 112.573 108.800 -0.018 0.000 2.718 216 G HA2 0.750 4.721 3.960 0.018 0.000 0.295 216 G HA3 0.750 4.721 3.960 0.018 0.000 0.295 216 G C -1.976 172.993 174.900 0.115 0.000 1.421 216 G CA -0.627 44.518 45.100 0.076 0.000 0.902 216 G HN 0.842 nan 8.290 nan 0.000 0.501 217 F N -0.304 119.609 119.950 -0.062 0.000 2.664 217 F HA 0.887 5.425 4.527 0.018 0.000 0.317 217 F C -0.172 175.616 175.800 -0.022 0.000 1.108 217 F CA -1.403 56.564 58.000 -0.056 0.000 0.957 217 F CB 1.734 40.683 39.000 -0.085 0.000 1.365 217 F HN 0.689 nan 8.300 nan 0.000 0.475 218 S N 0.452 116.275 115.700 0.204 0.000 2.503 218 S HA 0.725 5.206 4.470 0.018 0.000 0.301 218 S C -1.843 172.967 174.600 0.350 0.000 1.087 218 S CA -0.548 57.730 58.200 0.130 0.000 1.042 218 S CB 1.696 64.939 63.200 0.072 0.000 1.043 218 S HN 0.938 nan 8.310 nan 0.000 0.489 219 Y N 1.346 121.763 120.300 0.196 0.000 2.442 219 Y HA 0.622 5.182 4.550 0.017 0.000 0.344 219 Y C -1.327 174.689 175.900 0.193 0.000 0.976 219 Y CA -0.542 57.725 58.100 0.279 0.000 1.040 219 Y CB 1.899 40.631 38.460 0.453 0.000 1.228 219 Y HN 0.902 nan 8.280 nan 0.000 0.451 220 D N 3.797 124.054 120.400 -0.237 0.000 2.890 220 D HA 0.127 4.778 4.640 0.018 0.000 0.233 220 D C -1.323 174.891 176.300 -0.143 0.000 1.306 220 D CA -0.188 53.782 54.000 -0.051 0.000 0.929 220 D CB 1.973 42.768 40.800 -0.008 0.000 1.512 220 D HN 0.628 nan 8.370 nan 0.000 0.568 221 T N 2.143 116.764 114.554 0.111 0.000 2.856 221 T HA 0.382 4.743 4.350 0.018 0.000 0.292 221 T C 0.333 175.144 174.700 0.185 0.000 0.980 221 T CA -0.521 61.681 62.100 0.169 0.000 1.091 221 T CB 0.954 70.080 68.868 0.430 0.000 0.936 221 T HN 0.282 nan 8.240 nan 0.000 0.503 222 R N 2.563 123.126 120.500 0.104 0.000 2.543 222 R HA 0.208 4.559 4.340 0.018 0.000 0.277 222 R C 0.484 176.902 176.300 0.195 0.000 1.074 222 R CA -0.122 56.044 56.100 0.110 0.000 1.076 222 R CB -0.050 30.269 30.300 0.032 0.000 0.993 222 R HN 1.009 nan 8.270 nan 0.000 0.459 223 C N 3.941 123.378 119.300 0.229 0.000 3.563 223 C HA -0.153 4.318 4.460 0.018 0.000 0.284 223 C C 1.605 176.811 174.990 0.360 0.000 1.356 223 C CA 0.013 59.215 59.018 0.306 0.000 2.166 223 C CB -2.823 25.140 27.740 0.373 0.000 1.399 223 C HN 0.959 nan 8.230 nan 0.000 0.583 224 F N 1.710 121.781 119.950 0.201 0.000 2.120 224 F HA -0.199 4.341 4.527 0.021 0.000 0.300 224 F C 1.934 177.846 175.800 0.186 0.000 1.095 224 F CA 2.398 60.515 58.000 0.195 0.000 1.249 224 F CB 0.001 39.103 39.000 0.171 0.000 0.995 224 F HN 0.441 nan 8.300 nan 0.000 0.480 225 D N -0.336 120.263 120.400 0.331 0.000 2.133 225 D HA -0.172 4.479 4.640 0.018 0.000 0.195 225 D C 2.389 178.717 176.300 0.047 0.000 0.997 225 D CA 1.731 55.851 54.000 0.200 0.000 0.840 225 D CB -0.471 40.478 40.800 0.248 0.000 0.947 225 D HN 0.254 nan 8.370 nan 0.000 0.452 226 S N -0.710 115.046 115.700 0.093 0.000 2.481 226 S HA -0.095 4.386 4.470 0.018 0.000 0.231 226 S C 1.990 176.532 174.600 -0.096 0.000 0.996 226 S CA 1.266 59.420 58.200 -0.077 0.000 0.942 226 S CB -0.215 62.926 63.200 -0.098 0.000 0.768 226 S HN 0.520 nan 8.310 nan 0.000 0.520 227 T N -0.397 114.155 114.554 -0.004 0.000 3.081 227 T HA 0.156 4.516 4.350 0.018 0.000 0.255 227 T C 0.591 175.185 174.700 -0.177 0.000 1.113 227 T CA -0.067 62.017 62.100 -0.026 0.000 1.082 227 T CB -0.421 68.416 68.868 -0.052 0.000 0.939 227 T HN 0.053 nan 8.240 nan 0.000 0.506 228 V N 3.899 123.664 119.914 -0.249 0.000 2.572 228 V HA 0.372 4.503 4.120 0.018 0.000 0.291 228 V C 1.075 177.102 176.094 -0.111 0.000 1.039 228 V CA -0.337 61.850 62.300 -0.187 0.000 1.055 228 V CB 0.504 32.251 31.823 -0.125 0.000 0.969 228 V HN 0.705 nan 8.190 nan 0.000 0.482 229 T N 0.680 115.191 114.554 -0.072 0.000 2.936 229 T HA 0.401 4.762 4.350 0.018 0.000 0.282 229 T C 0.843 175.523 174.700 -0.033 0.000 1.003 229 T CA -0.675 61.391 62.100 -0.057 0.000 1.005 229 T CB 1.559 70.402 68.868 -0.041 0.000 1.097 229 T HN 0.612 nan 8.240 nan 0.000 0.532 230 E N 0.229 120.410 120.200 -0.032 0.000 2.153 230 E HA -0.119 4.242 4.350 0.018 0.000 0.194 230 E C 2.208 178.809 176.600 0.002 0.000 0.988 230 E CA 1.140 57.535 56.400 -0.009 0.000 0.811 230 E CB -0.142 29.552 29.700 -0.010 0.000 0.746 230 E HN 0.648 nan 8.360 nan 0.000 0.466 231 S N 0.655 116.351 115.700 -0.007 0.000 2.356 231 S HA -0.196 4.285 4.470 0.018 0.000 0.223 231 S C 1.501 176.114 174.600 0.022 0.000 1.032 231 S CA 1.530 59.731 58.200 0.002 0.000 1.005 231 S CB -0.251 62.940 63.200 -0.016 0.000 0.867 231 S HN 0.183 nan 8.310 nan 0.000 0.449 232 D N 1.174 121.586 120.400 0.021 0.000 2.116 232 D HA -0.103 4.548 4.640 0.018 0.000 0.193 232 D C 1.848 178.162 176.300 0.024 0.000 0.998 232 D CA 1.388 55.412 54.000 0.041 0.000 0.836 232 D CB -0.448 40.367 40.800 0.025 0.000 0.951 232 D HN 0.479 nan 8.370 nan 0.000 0.449 233 I N 0.392 120.976 120.570 0.024 0.000 2.394 233 I HA -0.160 4.021 4.170 0.018 0.000 0.251 233 I C 2.464 178.605 176.117 0.039 0.000 1.136 233 I CA 0.769 62.093 61.300 0.041 0.000 1.425 233 I CB -0.018 38.026 38.000 0.073 0.000 1.079 233 I HN -0.121 nan 8.210 nan 0.000 0.425 234 R N -0.175 120.343 120.500 0.030 0.000 2.119 234 R HA -0.031 4.320 4.340 0.018 0.000 0.222 234 R C 2.276 178.573 176.300 -0.005 0.000 1.088 234 R CA 0.810 56.924 56.100 0.024 0.000 0.984 234 R CB -0.131 30.183 30.300 0.023 0.000 0.884 234 R HN 0.197 nan 8.270 nan 0.000 0.447 235 V N 1.130 121.039 119.914 -0.008 0.000 2.453 235 V HA -0.204 3.927 4.120 0.018 0.000 0.247 235 V C 2.292 178.312 176.094 -0.124 0.000 1.048 235 V CA 1.689 63.972 62.300 -0.029 0.000 1.049 235 V CB -0.353 31.488 31.823 0.029 0.000 0.672 235 V HN 0.378 nan 8.190 nan 0.000 0.457 236 E N 0.269 120.376 120.200 -0.155 0.000 2.110 236 E HA -0.291 4.070 4.350 0.018 0.000 0.193 236 E C 2.239 178.471 176.600 -0.612 0.000 0.988 236 E CA 1.566 57.748 56.400 -0.364 0.000 0.804 236 E CB -0.070 29.479 29.700 -0.251 0.000 0.745 236 E HN 0.725 nan 8.360 nan 0.000 0.458 237 E N 0.321 120.374 120.200 -0.245 0.000 2.152 237 E HA -0.143 4.218 4.350 0.018 0.000 0.192 237 E C 2.014 178.575 176.600 -0.066 0.000 0.983 237 E CA 1.188 57.547 56.400 -0.068 0.000 0.818 237 E CB -0.041 29.723 29.700 0.107 0.000 0.758 237 E HN 0.272 nan 8.360 nan 0.000 0.467 238 S N 0.033 115.680 115.700 -0.087 0.000 2.447 238 S HA -0.091 4.389 4.470 0.018 0.000 0.233 238 S C 1.916 176.471 174.600 -0.076 0.000 1.006 238 S CA 0.568 58.737 58.200 -0.051 0.000 0.957 238 S CB -0.347 62.829 63.200 -0.040 0.000 0.773 238 S HN 0.301 nan 8.310 nan 0.000 0.507 239 I N -0.212 120.253 120.570 -0.176 0.000 2.235 239 I HA -0.050 4.131 4.170 0.018 0.000 0.241 239 I C 2.198 178.285 176.117 -0.051 0.000 1.085 239 I CA 0.984 62.185 61.300 -0.165 0.000 1.378 239 I CB -0.522 37.308 38.000 -0.282 0.000 1.076 239 I HN 0.187 nan 8.210 nan 0.000 0.415 240 Y N 1.344 121.636 120.300 -0.014 0.000 2.193 240 Y HA -0.274 4.287 4.550 0.018 0.000 0.285 240 Y C 2.667 178.568 175.900 0.002 0.000 1.166 240 Y CA 0.834 58.930 58.100 -0.008 0.000 1.181 240 Y CB -1.087 37.380 38.460 0.011 0.000 0.976 240 Y HN 0.269 nan 8.280 nan 0.000 0.520 241 Q N -1.327 118.560 119.800 0.146 0.000 2.364 241 Q HA -0.125 4.226 4.340 0.018 0.000 0.207 241 Q C 2.247 178.280 176.000 0.056 0.000 0.970 241 Q CA 0.993 56.849 55.803 0.089 0.000 0.888 241 Q CB -0.802 27.971 28.738 0.058 0.000 0.951 241 Q HN 0.518 nan 8.270 nan 0.000 0.469 242 C N -0.054 119.272 119.300 0.044 0.000 2.472 242 C HA 0.038 4.508 4.460 0.018 0.000 0.278 242 C C 1.513 176.520 174.990 0.027 0.000 1.447 242 C CA -0.896 58.136 59.018 0.024 0.000 1.773 242 C CB -0.895 26.849 27.740 0.006 0.000 1.793 242 C HN 0.372 nan 8.230 nan 0.000 0.544 243 C N 1.665 120.992 119.300 0.044 0.000 2.649 243 C HA 0.134 4.605 4.460 0.018 0.000 0.377 243 C C 0.641 175.650 174.990 0.031 0.000 1.321 243 C CA -0.276 58.763 59.018 0.035 0.000 2.368 243 C CB -0.082 27.686 27.740 0.046 0.000 2.597 243 C HN 0.515 nan 8.230 nan 0.000 0.678 244 D N 1.505 121.919 120.400 0.023 0.000 2.295 244 D HA 0.463 5.114 4.640 0.018 0.000 0.248 244 D C -0.967 175.350 176.300 0.029 0.000 1.154 244 D CA 0.174 54.188 54.000 0.023 0.000 0.857 244 D CB 0.455 41.265 40.800 0.017 0.000 1.117 244 D HN 0.383 nan 8.370 nan 0.000 0.468 245 L N 2.042 123.286 121.223 0.035 0.000 2.350 245 L HA 0.572 4.923 4.340 0.018 0.000 0.260 245 L C 0.174 177.072 176.870 0.047 0.000 1.015 245 L CA -1.155 53.711 54.840 0.045 0.000 0.821 245 L CB 1.832 43.924 42.059 0.054 0.000 1.370 245 L HN 0.373 nan 8.230 nan 0.000 0.416 246 A N 1.400 124.256 122.820 0.060 0.000 2.425 246 A HA 0.445 4.776 4.320 0.018 0.000 0.249 246 A C -1.866 175.762 177.584 0.073 0.000 1.084 246 A CA -1.007 51.070 52.037 0.066 0.000 0.781 246 A CB 0.030 19.080 19.000 0.083 0.000 1.019 246 A HN 0.623 nan 8.150 nan 0.000 0.490 247 P HA -0.224 nan 4.420 nan 0.000 0.216 247 P C 1.095 178.424 177.300 0.050 0.000 1.157 247 P CA 1.838 64.965 63.100 0.046 0.000 0.880 247 P CB 0.128 31.850 31.700 0.036 0.000 0.791 248 E N -0.639 119.620 120.200 0.098 0.000 2.110 248 E HA -0.165 4.196 4.350 0.018 0.000 0.193 248 E C 2.087 178.744 176.600 0.095 0.000 0.988 248 E CA 1.285 57.753 56.400 0.113 0.000 0.804 248 E CB -0.600 29.306 29.700 0.342 0.000 0.745 248 E HN 0.197 nan 8.360 nan 0.000 0.458 249 A N 1.765 124.704 122.820 0.197 0.000 1.902 249 A HA -0.203 4.127 4.320 0.018 0.000 0.217 249 A C 2.159 179.787 177.584 0.073 0.000 1.181 249 A CA 1.487 53.638 52.037 0.190 0.000 0.623 249 A CB -0.466 18.636 19.000 0.169 0.000 0.818 249 A HN 0.069 nan 8.150 nan 0.000 0.443 250 R N -0.991 119.540 120.500 0.052 0.000 2.073 250 R HA -0.203 4.148 4.340 0.018 0.000 0.234 250 R C 2.457 178.753 176.300 -0.007 0.000 1.134 250 R CA 1.898 58.017 56.100 0.031 0.000 0.952 250 R CB -0.229 30.089 30.300 0.030 0.000 0.850 250 R HN 0.574 nan 8.270 nan 0.000 0.433 251 Q N 0.253 120.025 119.800 -0.046 0.000 2.079 251 Q HA -0.067 4.283 4.340 0.018 0.000 0.200 251 Q C 1.790 177.699 176.000 -0.151 0.000 0.974 251 Q CA 2.073 57.819 55.803 -0.096 0.000 0.840 251 Q CB -0.311 28.351 28.738 -0.127 0.000 0.898 251 Q HN 0.397 nan 8.270 nan 0.000 0.430 252 A N 0.515 123.198 122.820 -0.228 0.000 1.873 252 A HA -0.207 4.124 4.320 0.018 0.000 0.218 252 A C 2.167 179.677 177.584 -0.123 0.000 1.193 252 A CA 1.823 53.676 52.037 -0.306 0.000 0.629 252 A CB -0.949 17.805 19.000 -0.410 0.000 0.826 252 A HN 0.505 nan 8.150 nan 0.000 0.447 253 I N -1.306 119.252 120.570 -0.020 0.000 2.361 253 I HA -0.230 3.951 4.170 0.018 0.000 0.251 253 I C 2.673 178.826 176.117 0.059 0.000 1.133 253 I CA 1.594 62.934 61.300 0.066 0.000 1.413 253 I CB -0.232 37.830 38.000 0.104 0.000 1.073 253 I HN 0.271 nan 8.210 nan 0.000 0.424 254 R N 0.902 121.406 120.500 0.008 0.000 2.073 254 R HA -0.052 4.298 4.340 0.018 0.000 0.229 254 R C 2.279 178.557 176.300 -0.038 0.000 1.120 254 R CA 1.748 57.849 56.100 0.002 0.000 0.967 254 R CB -0.587 29.704 30.300 -0.015 0.000 0.862 254 R HN 0.132 nan 8.270 nan 0.000 0.436 255 S N 0.301 115.947 115.700 -0.090 0.000 2.371 255 S HA 0.015 4.495 4.470 0.018 0.000 0.224 255 S C 1.800 176.310 174.600 -0.151 0.000 1.029 255 S CA 1.067 59.195 58.200 -0.121 0.000 0.978 255 S CB -0.195 62.906 63.200 -0.166 0.000 0.833 255 S HN 0.241 nan 8.310 nan 0.000 0.466 256 L N 1.125 122.232 121.223 -0.194 0.000 2.131 256 L HA -0.119 4.232 4.340 0.018 0.000 0.210 256 L C 2.606 179.221 176.870 -0.425 0.000 1.092 256 L CA 1.061 55.672 54.840 -0.380 0.000 0.759 256 L CB -0.995 40.806 42.059 -0.429 0.000 0.903 256 L HN 0.309 nan 8.230 nan 0.000 0.435 257 T N -0.972 113.518 114.554 -0.107 0.000 2.674 257 T HA -0.147 4.214 4.350 0.018 0.000 0.265 257 T C 1.752 176.457 174.700 0.008 0.000 1.039 257 T CA 1.158 63.306 62.100 0.080 0.000 1.150 257 T CB -0.093 68.880 68.868 0.174 0.000 0.864 257 T HN 0.279 nan 8.240 nan 0.000 0.427 258 E N 0.903 121.091 120.200 -0.021 0.000 2.274 258 E HA 0.012 4.373 4.350 0.018 0.000 0.194 258 E C 2.252 178.828 176.600 -0.040 0.000 0.996 258 E CA 0.649 57.039 56.400 -0.018 0.000 0.840 258 E CB -0.027 29.662 29.700 -0.018 0.000 0.772 258 E HN 0.448 nan 8.360 nan 0.000 0.491 259 R N -0.556 119.889 120.500 -0.092 0.000 2.282 259 R HA 0.145 4.496 4.340 0.018 0.000 0.195 259 R C 1.684 177.912 176.300 -0.119 0.000 0.909 259 R CA 0.204 56.249 56.100 -0.091 0.000 1.039 259 R CB 0.400 30.638 30.300 -0.104 0.000 1.015 259 R HN 0.056 nan 8.270 nan 0.000 0.513 260 L N -1.940 119.168 121.223 -0.192 0.000 2.769 260 L HA 0.177 4.528 4.340 0.018 0.000 0.175 260 L C 1.367 178.202 176.870 -0.059 0.000 1.099 260 L CA 0.616 55.338 54.840 -0.196 0.000 0.876 260 L CB -0.400 41.448 42.059 -0.352 0.000 1.498 260 L HN -0.177 nan 8.230 nan 0.000 0.499 261 Y N 0.119 120.431 120.300 0.020 0.000 2.165 261 Y HA -0.177 4.383 4.550 0.017 0.000 0.286 261 Y C 2.545 178.448 175.900 0.005 0.000 1.155 261 Y CA 1.444 59.563 58.100 0.032 0.000 1.164 261 Y CB -1.034 37.467 38.460 0.069 0.000 0.978 261 Y HN 0.165 nan 8.280 nan 0.000 0.513 262 I N -1.047 119.607 120.570 0.140 0.000 2.361 262 I HA -0.007 4.174 4.170 0.018 0.000 0.251 262 I C 1.339 177.459 176.117 0.004 0.000 1.133 262 I CA 1.651 62.989 61.300 0.064 0.000 1.413 262 I CB -0.641 37.387 38.000 0.046 0.000 1.073 262 I HN 0.293 nan 8.210 nan 0.000 0.424 263 G N -2.103 106.678 108.800 -0.032 0.000 2.343 263 G HA2 0.501 4.472 3.960 0.018 0.000 0.289 263 G HA3 0.501 4.472 3.960 0.018 0.000 0.289 263 G C -0.659 174.082 174.900 -0.264 0.000 1.295 263 G CA -0.247 44.766 45.100 -0.146 0.000 0.869 263 G HN 0.604 nan 8.290 nan 0.000 0.522 264 G N -1.081 107.301 108.800 -0.696 0.000 2.320 264 G HA2 0.695 4.665 3.960 0.018 0.000 0.297 264 G HA3 0.695 4.665 3.960 0.018 0.000 0.297 264 G C -3.498 170.697 174.900 -1.174 0.000 1.344 264 G CA 0.229 44.855 45.100 -0.790 0.000 0.851 264 G HN 0.850 nan 8.290 nan 0.000 0.567 265 P HA 0.540 nan 4.420 nan 0.000 0.277 265 P C -0.609 176.585 177.300 -0.176 0.000 1.240 265 P CA -0.307 62.635 63.100 -0.264 0.000 0.798 265 P CB 1.335 33.050 31.700 0.026 0.000 0.979 266 L N 1.734 122.902 121.223 -0.093 0.000 2.313 266 L HA 0.513 4.864 4.340 0.018 0.000 0.283 266 L C 0.394 177.260 176.870 -0.007 0.000 1.013 266 L CA -0.337 54.474 54.840 -0.049 0.000 0.816 266 L CB 1.742 43.795 42.059 -0.009 0.000 1.236 266 L HN 0.264 nan 8.230 nan 0.000 0.419 267 T N 0.937 115.469 114.554 -0.037 0.000 2.856 267 T HA 0.388 4.749 4.350 0.018 0.000 0.283 267 T C -0.272 174.407 174.700 -0.035 0.000 1.008 267 T CA -0.838 61.245 62.100 -0.027 0.000 0.997 267 T CB 1.733 70.571 68.868 -0.050 0.000 0.992 267 T HN 0.671 nan 8.240 nan 0.000 0.454 268 N N 0.051 118.747 118.700 -0.007 0.000 2.447 268 N HA 0.205 4.956 4.740 0.018 0.000 0.271 268 N C 1.378 176.876 175.510 -0.019 0.000 1.226 268 N CA -0.474 52.574 53.050 -0.003 0.000 0.980 268 N CB 0.150 38.648 38.487 0.018 0.000 1.206 268 N HN 0.466 nan 8.380 nan 0.000 0.558 269 S N -0.879 114.818 115.700 -0.004 0.000 2.440 269 S HA -0.158 4.323 4.470 0.018 0.000 0.238 269 S C 0.946 175.539 174.600 -0.012 0.000 1.010 269 S CA 0.825 59.023 58.200 -0.003 0.000 0.972 269 S CB -0.504 62.708 63.200 0.020 0.000 0.774 269 S HN 0.646 nan 8.310 nan 0.000 0.501 270 K N 0.672 121.067 120.400 -0.008 0.000 2.444 270 K HA 0.307 4.638 4.320 0.018 0.000 0.193 270 K C 1.251 177.842 176.600 -0.015 0.000 1.024 270 K CA 0.355 56.636 56.287 -0.009 0.000 1.077 270 K CB -0.069 32.431 32.500 -0.001 0.000 0.833 270 K HN 0.522 nan 8.250 nan 0.000 0.517 271 G N 1.677 110.464 108.800 -0.022 0.000 2.157 271 G HA2 -0.288 3.683 3.960 0.018 0.000 0.248 271 G HA3 -0.288 3.683 3.960 0.018 0.000 0.248 271 G C -0.243 174.652 174.900 -0.008 0.000 0.979 271 G CA -0.155 44.930 45.100 -0.025 0.000 0.650 271 G HN 0.337 nan 8.290 nan 0.000 0.529 272 Q N 0.056 119.857 119.800 0.003 0.000 2.259 272 Q HA 0.336 4.687 4.340 0.018 0.000 0.246 272 Q C 0.500 176.517 176.000 0.028 0.000 0.920 272 Q CA -0.480 55.333 55.803 0.017 0.000 0.895 272 Q CB 0.832 29.584 28.738 0.023 0.000 1.220 272 Q HN 0.407 nan 8.270 nan 0.000 0.439 273 N N 1.249 119.972 118.700 0.038 0.000 2.452 273 N HA -0.009 4.742 4.740 0.018 0.000 0.266 273 N C -0.119 175.439 175.510 0.080 0.000 1.175 273 N CA -0.351 52.730 53.050 0.052 0.000 0.945 273 N CB 0.586 39.105 38.487 0.053 0.000 1.063 273 N HN 0.585 nan 8.380 nan 0.000 0.472 274 C N 2.930 122.289 119.300 0.099 0.000 2.527 274 C HA 0.434 4.905 4.460 0.018 0.000 0.280 274 C C 1.140 176.266 174.990 0.227 0.000 1.353 274 C CA 0.895 60.021 59.018 0.180 0.000 1.749 274 C CB -0.982 26.883 27.740 0.208 0.000 2.088 274 C HN 0.961 nan 8.230 nan 0.000 0.508 275 G N -1.827 107.032 108.800 0.098 0.000 2.398 275 G HA2 0.290 4.261 3.960 0.018 0.000 0.251 275 G HA3 0.290 4.261 3.960 0.018 0.000 0.251 275 G C -2.108 172.799 174.900 0.012 0.000 1.277 275 G CA -0.245 44.853 45.100 -0.002 0.000 0.927 275 G HN 0.103 nan 8.290 nan 0.000 0.477 276 Y N 0.549 120.693 120.300 -0.262 0.000 2.470 276 Y HA 0.733 5.295 4.550 0.021 0.000 0.341 276 Y C -0.036 175.734 175.900 -0.217 0.000 1.021 276 Y CA -0.813 57.175 58.100 -0.185 0.000 1.025 276 Y CB 2.025 40.395 38.460 -0.149 0.000 1.266 276 Y HN 0.702 nan 8.280 nan 0.000 0.448 277 R N 4.779 125.033 120.500 -0.411 0.000 2.407 277 R HA 0.559 4.910 4.340 0.018 0.000 0.303 277 R C -0.584 175.500 176.300 -0.359 0.000 0.981 277 R CA -0.478 55.358 56.100 -0.439 0.000 0.905 277 R CB 0.793 30.919 30.300 -0.291 0.000 1.099 277 R HN 0.881 nan 8.270 nan 0.000 0.459 278 R N 3.554 123.824 120.500 -0.385 0.000 2.637 278 R HA 0.204 4.555 4.340 0.018 0.000 0.446 278 R C -0.700 175.443 176.300 -0.263 0.000 1.024 278 R CA -0.259 55.714 56.100 -0.210 0.000 1.080 278 R CB 0.535 30.759 30.300 -0.127 0.000 1.421 278 R HN 0.789 nan 8.270 nan 0.000 0.593 279 C N -1.714 117.380 119.300 -0.343 0.000 3.318 279 C HA 0.586 5.057 4.460 0.018 0.000 0.329 279 C C -0.042 174.855 174.990 -0.155 0.000 1.449 279 C CA -1.493 57.364 59.018 -0.268 0.000 1.397 279 C CB 1.527 29.032 27.740 -0.392 0.000 1.810 279 C HN 0.449 nan 8.230 nan 0.000 0.449 280 R N 1.159 121.623 120.500 -0.060 0.000 2.538 280 R HA 0.454 4.805 4.340 0.018 0.000 0.282 280 R C 0.175 176.522 176.300 0.079 0.000 1.009 280 R CA 0.871 56.993 56.100 0.037 0.000 1.063 280 R CB 0.138 30.493 30.300 0.092 0.000 0.945 280 R HN 1.156 nan 8.270 nan 0.000 0.414 281 A N 3.415 126.301 122.820 0.111 0.000 2.366 281 A HA 0.185 4.516 4.320 0.018 0.000 0.272 281 A C 1.095 178.785 177.584 0.176 0.000 1.135 281 A CA 0.022 52.151 52.037 0.154 0.000 0.804 281 A CB 0.760 19.857 19.000 0.161 0.000 1.064 281 A HN 1.020 nan 8.150 nan 0.000 0.499 282 S N 2.140 117.960 115.700 0.199 0.000 2.428 282 S HA 0.022 4.503 4.470 0.018 0.000 0.230 282 S C 1.231 175.936 174.600 0.175 0.000 1.014 282 S CA 0.960 59.272 58.200 0.187 0.000 0.957 282 S CB -0.124 63.193 63.200 0.194 0.000 0.784 282 S HN 1.226 nan 8.310 nan 0.000 0.499 283 G N 1.976 110.902 108.800 0.211 0.000 3.814 283 G HA2 0.491 4.462 3.960 0.018 0.000 0.293 283 G HA3 0.491 4.462 3.960 0.018 0.000 0.293 283 G C 0.062 175.091 174.900 0.214 0.000 1.243 283 G CA 0.079 45.306 45.100 0.212 0.000 1.053 283 G HN 0.646 nan 8.290 nan 0.000 0.562 284 V N -2.900 117.131 119.914 0.194 0.000 3.103 284 V HA 0.577 4.707 4.120 0.018 0.000 0.318 284 V C 1.427 177.605 176.094 0.140 0.000 1.114 284 V CA -0.955 61.479 62.300 0.222 0.000 1.020 284 V CB 1.675 33.718 31.823 0.365 0.000 1.085 284 V HN 0.028 nan 8.190 nan 0.000 0.446 285 L N 2.326 123.644 121.223 0.157 0.000 2.127 285 L HA -0.063 4.288 4.340 0.018 0.000 0.211 285 L C 2.337 179.214 176.870 0.013 0.000 1.089 285 L CA 3.102 58.011 54.840 0.115 0.000 0.757 285 L CB -0.804 41.348 42.059 0.155 0.000 0.899 285 L HN 1.106 nan 8.230 nan 0.000 0.434 286 T N -5.716 108.754 114.554 -0.140 0.000 3.100 286 T HA -0.075 4.286 4.350 0.018 0.000 0.253 286 T C 1.801 176.433 174.700 -0.114 0.000 1.118 286 T CA 0.805 62.774 62.100 -0.217 0.000 1.058 286 T CB -0.829 67.747 68.868 -0.487 0.000 0.953 286 T HN 0.457 nan 8.240 nan 0.000 0.515 287 T N 0.787 115.307 114.554 -0.057 0.000 2.803 287 T HA -0.157 4.204 4.350 0.018 0.000 0.269 287 T C 2.159 176.891 174.700 0.053 0.000 1.052 287 T CA 1.917 64.031 62.100 0.023 0.000 1.136 287 T CB -0.745 68.170 68.868 0.079 0.000 0.864 287 T HN 0.431 nan 8.240 nan 0.000 0.467 288 S N -0.855 114.850 115.700 0.007 0.000 2.362 288 S HA -0.081 4.400 4.470 0.018 0.000 0.221 288 S C 2.459 177.073 174.600 0.023 0.000 1.032 288 S CA 1.129 59.320 58.200 -0.016 0.000 0.973 288 S CB -1.085 62.011 63.200 -0.174 0.000 0.849 288 S HN 0.778 nan 8.310 nan 0.000 0.465 289 C N 1.459 120.750 119.300 -0.015 0.000 2.440 289 C HA 0.156 4.627 4.460 0.018 0.000 0.278 289 C C 2.763 177.810 174.990 0.095 0.000 1.295 289 C CA 1.043 60.076 59.018 0.025 0.000 1.738 289 C CB -1.778 25.947 27.740 -0.025 0.000 1.987 289 C HN 0.700 nan 8.230 nan 0.000 0.492 290 G N 0.412 109.275 108.800 0.105 0.000 2.402 290 G HA2 -0.169 3.802 3.960 0.018 0.000 0.216 290 G HA3 -0.169 3.802 3.960 0.018 0.000 0.216 290 G C 1.548 176.544 174.900 0.159 0.000 1.162 290 G CA 0.905 46.077 45.100 0.120 0.000 0.777 290 G HN 0.572 nan 8.290 nan 0.000 0.539 291 N N 0.450 119.262 118.700 0.187 0.000 2.171 291 N HA -0.063 4.687 4.740 0.018 0.000 0.184 291 N C 2.436 178.044 175.510 0.163 0.000 1.021 291 N CA 1.540 54.752 53.050 0.271 0.000 0.854 291 N CB -0.712 37.881 38.487 0.177 0.000 0.994 291 N HN 0.209 nan 8.380 nan 0.000 0.426 292 T N 1.680 116.318 114.554 0.141 0.000 2.746 292 T HA -0.035 4.326 4.350 0.018 0.000 0.267 292 T C 2.106 176.903 174.700 0.161 0.000 1.039 292 T CA 0.794 62.989 62.100 0.158 0.000 1.142 292 T CB -0.260 68.770 68.868 0.270 0.000 0.866 292 T HN 0.132 nan 8.240 nan 0.000 0.444 293 L N 0.676 121.968 121.223 0.115 0.000 2.056 293 L HA -0.079 4.271 4.340 0.018 0.000 0.207 293 L C 2.951 179.909 176.870 0.147 0.000 1.078 293 L CA 1.144 56.032 54.840 0.080 0.000 0.749 293 L CB -1.063 40.986 42.059 -0.017 0.000 0.901 293 L HN 0.265 nan 8.230 nan 0.000 0.433 294 T N -1.192 113.465 114.554 0.171 0.000 2.708 294 T HA -0.253 4.108 4.350 0.018 0.000 0.266 294 T C 2.057 176.928 174.700 0.285 0.000 1.037 294 T CA 1.506 63.733 62.100 0.210 0.000 1.146 294 T CB -0.639 68.395 68.868 0.276 0.000 0.865 294 T HN 0.467 nan 8.240 nan 0.000 0.435 295 C N 0.787 120.311 119.300 0.372 0.000 2.413 295 C HA -0.136 4.335 4.460 0.018 0.000 0.276 295 C C 2.431 177.561 174.990 0.233 0.000 1.236 295 C CA 0.784 60.004 59.018 0.336 0.000 1.735 295 C CB -1.499 26.324 27.740 0.137 0.000 2.031 295 C HN 0.629 nan 8.230 nan 0.000 0.474 296 Y N 1.403 121.759 120.300 0.093 0.000 2.165 296 Y HA -0.153 4.408 4.550 0.018 0.000 0.286 296 Y C 2.167 178.081 175.900 0.023 0.000 1.155 296 Y CA 2.251 60.385 58.100 0.057 0.000 1.164 296 Y CB -0.570 37.912 38.460 0.036 0.000 0.978 296 Y HN 0.401 nan 8.280 nan 0.000 0.513 297 L N 0.847 122.116 121.223 0.076 0.000 2.027 297 L HA -0.114 4.237 4.340 0.018 0.000 0.206 297 L C 2.056 178.798 176.870 -0.214 0.000 1.074 297 L CA 1.863 56.627 54.840 -0.127 0.000 0.745 297 L CB -0.835 41.136 42.059 -0.147 0.000 0.898 297 L HN 0.095 nan 8.230 nan 0.000 0.433 298 K N 0.098 120.449 120.400 -0.081 0.000 2.026 298 K HA -0.066 4.265 4.320 0.018 0.000 0.208 298 K C 2.155 178.785 176.600 0.051 0.000 1.048 298 K CA 1.407 57.672 56.287 -0.038 0.000 0.929 298 K CB -0.529 32.065 32.500 0.157 0.000 0.713 298 K HN 0.497 nan 8.250 nan 0.000 0.439 299 A N 1.209 124.052 122.820 0.038 0.000 1.902 299 A HA -0.164 4.167 4.320 0.018 0.000 0.217 299 A C 2.273 179.901 177.584 0.073 0.000 1.181 299 A CA 2.119 54.213 52.037 0.094 0.000 0.623 299 A CB -1.037 18.070 19.000 0.179 0.000 0.818 299 A HN 0.276 nan 8.150 nan 0.000 0.443 300 T N 0.252 114.709 114.554 -0.160 0.000 2.746 300 T HA -0.001 4.360 4.350 0.018 0.000 0.267 300 T C 2.222 176.876 174.700 -0.077 0.000 1.039 300 T CA 1.576 63.545 62.100 -0.218 0.000 1.142 300 T CB -0.440 68.113 68.868 -0.525 0.000 0.866 300 T HN 0.598 nan 8.240 nan 0.000 0.444 301 A N 1.559 124.350 122.820 -0.049 0.000 1.873 301 A HA 0.196 4.527 4.320 0.018 0.000 0.215 301 A C 2.673 180.346 177.584 0.150 0.000 1.186 301 A CA 1.767 53.851 52.037 0.078 0.000 0.616 301 A CB -1.189 17.860 19.000 0.082 0.000 0.823 301 A HN 0.495 nan 8.150 nan 0.000 0.442 302 A N -1.106 121.839 122.820 0.209 0.000 1.978 302 A HA -0.191 4.140 4.320 0.018 0.000 0.220 302 A C 2.275 179.897 177.584 0.063 0.000 1.170 302 A CA 1.703 53.725 52.037 -0.026 0.000 0.636 302 A CB -1.292 17.403 19.000 -0.508 0.000 0.810 302 A HN 0.597 nan 8.150 nan 0.000 0.448 303 C N -0.963 118.473 119.300 0.227 0.000 2.429 303 C HA -0.095 4.376 4.460 0.018 0.000 0.277 303 C C 2.897 177.907 174.990 0.033 0.000 1.262 303 C CA 1.144 60.309 59.018 0.244 0.000 1.733 303 C CB -1.264 26.568 27.740 0.155 0.000 2.010 303 C HN 0.621 nan 8.230 nan 0.000 0.483 304 R N 0.933 121.373 120.500 -0.099 0.000 2.081 304 R HA -0.101 4.250 4.340 0.018 0.000 0.235 304 R C 2.379 178.429 176.300 -0.417 0.000 1.131 304 R CA 1.583 57.517 56.100 -0.277 0.000 0.960 304 R CB -0.526 29.534 30.300 -0.400 0.000 0.856 304 R HN 0.547 nan 8.270 nan 0.000 0.436 305 A N 1.402 123.965 122.820 -0.429 0.000 1.902 305 A HA -0.086 4.245 4.320 0.018 0.000 0.217 305 A C 2.281 179.824 177.584 -0.069 0.000 1.181 305 A CA 1.680 53.585 52.037 -0.220 0.000 0.623 305 A CB -0.512 18.440 19.000 -0.079 0.000 0.818 305 A HN 0.389 nan 8.150 nan 0.000 0.443 306 A N -1.217 121.592 122.820 -0.019 0.000 2.206 306 A HA 0.182 4.513 4.320 0.018 0.000 0.211 306 A C 1.014 178.607 177.584 0.015 0.000 1.158 306 A CA 0.902 52.956 52.037 0.029 0.000 0.761 306 A CB -0.491 18.579 19.000 0.116 0.000 0.801 306 A HN 0.519 nan 8.150 nan 0.000 0.473 307 K N -1.473 118.920 120.400 -0.011 0.000 3.096 307 K HA -0.163 4.168 4.320 0.018 0.000 0.266 307 K C -0.893 175.710 176.600 0.004 0.000 1.043 307 K CA 0.209 56.491 56.287 -0.008 0.000 0.758 307 K CB -1.831 30.670 32.500 0.001 0.000 1.260 307 K HN 0.317 nan 8.250 nan 0.000 0.481 308 L N 1.767 123.000 121.223 0.017 0.000 2.416 308 L HA 0.055 4.406 4.340 0.018 0.000 0.272 308 L C 0.860 177.731 176.870 0.002 0.000 1.161 308 L CA 0.831 55.682 54.840 0.018 0.000 0.845 308 L CB 0.765 42.850 42.059 0.044 0.000 1.119 308 L HN 0.094 nan 8.230 nan 0.000 0.464 309 Q N 2.351 122.146 119.800 -0.008 0.000 2.256 309 Q HA 0.227 4.578 4.340 0.018 0.000 0.257 309 Q C -0.486 175.494 176.000 -0.033 0.000 0.936 309 Q CA -0.592 55.200 55.803 -0.018 0.000 0.903 309 Q CB 1.118 29.846 28.738 -0.017 0.000 1.263 309 Q HN 0.509 nan 8.270 nan 0.000 0.440 310 D N 0.405 120.786 120.400 -0.031 0.000 2.746 310 D HA -0.153 4.498 4.640 0.018 0.000 0.241 310 D C -1.080 175.188 176.300 -0.053 0.000 1.140 310 D CA 0.415 54.390 54.000 -0.042 0.000 0.707 310 D CB -0.855 39.910 40.800 -0.058 0.000 1.034 310 D HN 0.488 nan 8.370 nan 0.000 0.423 311 C N 0.916 120.193 119.300 -0.038 0.000 2.499 311 C HA 0.482 4.953 4.460 0.018 0.000 0.386 311 C C 0.962 175.931 174.990 -0.035 0.000 1.293 311 C CA -0.131 58.858 59.018 -0.049 0.000 1.884 311 C CB 0.558 28.277 27.740 -0.034 0.000 2.509 311 C HN 0.360 nan 8.230 nan 0.000 0.566 312 T N 6.258 120.779 114.554 -0.055 0.000 2.809 312 T HA 0.556 4.917 4.350 0.018 0.000 0.284 312 T C -0.201 174.506 174.700 0.011 0.000 0.992 312 T CA -0.257 61.845 62.100 0.003 0.000 0.957 312 T CB 0.754 69.595 68.868 -0.045 0.000 0.942 312 T HN 0.737 nan 8.240 nan 0.000 0.439 313 M N 2.440 122.095 119.600 0.092 0.000 2.777 313 M HA 0.870 5.361 4.480 0.018 0.000 0.307 313 M C -1.644 174.777 176.300 0.201 0.000 1.228 313 M CA -1.392 53.953 55.300 0.075 0.000 0.871 313 M CB 1.622 34.231 32.600 0.015 0.000 1.721 313 M HN 0.342 nan 8.290 nan 0.000 0.487 314 L N 1.918 123.223 121.223 0.137 0.000 2.409 314 L HA 0.783 5.134 4.340 0.018 0.000 0.272 314 L C -1.631 175.251 176.870 0.019 0.000 0.980 314 L CA -0.584 54.327 54.840 0.120 0.000 0.826 314 L CB 2.160 44.317 42.059 0.162 0.000 1.268 314 L HN 0.698 nan 8.230 nan 0.000 0.407 315 V N 4.270 124.166 119.914 -0.031 0.000 2.656 315 V HA 0.618 4.749 4.120 0.018 0.000 0.307 315 V C -0.545 175.372 176.094 -0.295 0.000 1.051 315 V CA -0.769 61.488 62.300 -0.071 0.000 0.893 315 V CB 2.107 33.984 31.823 0.090 0.000 0.999 315 V HN 0.787 nan 8.190 nan 0.000 0.426 316 N N 3.259 121.762 118.700 -0.327 0.000 2.648 316 N HA 0.458 5.209 4.740 0.018 0.000 0.261 316 N C 0.523 175.956 175.510 -0.128 0.000 1.138 316 N CA 0.397 53.083 53.050 -0.608 0.000 0.804 316 N CB 2.129 40.141 38.487 -0.792 0.000 1.237 316 N HN 1.104 nan 8.380 nan 0.000 0.532 317 G N 3.186 112.056 108.800 0.116 0.000 2.591 317 G HA2 -0.384 3.587 3.960 0.018 0.000 0.298 317 G HA3 -0.384 3.587 3.960 0.018 0.000 0.298 317 G C 0.505 175.292 174.900 -0.187 0.000 1.195 317 G CA 0.844 45.977 45.100 0.054 0.000 0.989 317 G HN 0.637 nan 8.290 nan 0.000 0.551 318 D N 1.252 121.431 120.400 -0.369 0.000 2.354 318 D HA 0.067 4.718 4.640 0.018 0.000 0.209 318 D C -0.092 176.095 176.300 -0.188 0.000 1.015 318 D CA 0.609 54.243 54.000 -0.610 0.000 0.867 318 D CB -0.229 40.001 40.800 -0.951 0.000 0.933 318 D HN 0.406 nan 8.370 nan 0.000 0.520 319 D N 1.393 121.732 120.400 -0.102 0.000 2.371 319 D HA 0.256 4.907 4.640 0.018 0.000 0.256 319 D C -0.160 176.125 176.300 -0.024 0.000 1.193 319 D CA -0.090 53.890 54.000 -0.034 0.000 0.881 319 D CB 1.799 42.576 40.800 -0.038 0.000 1.143 319 D HN 0.209 nan 8.370 nan 0.000 0.473 320 L N 3.152 124.401 121.223 0.044 0.000 2.438 320 L HA 0.507 4.858 4.340 0.018 0.000 0.270 320 L C -1.522 175.353 176.870 0.009 0.000 0.972 320 L CA -0.795 54.076 54.840 0.053 0.000 0.831 320 L CB 2.183 44.334 42.059 0.154 0.000 1.273 320 L HN 0.133 nan 8.230 nan 0.000 0.405 321 V N 5.900 125.775 119.914 -0.065 0.000 2.680 321 V HA 0.857 4.988 4.120 0.018 0.000 0.309 321 V C -1.401 174.526 176.094 -0.278 0.000 1.052 321 V CA -0.317 61.882 62.300 -0.168 0.000 0.908 321 V CB 2.283 34.041 31.823 -0.108 0.000 1.001 321 V HN 0.649 nan 8.190 nan 0.000 0.431 322 V N 7.254 126.821 119.914 -0.579 0.000 2.656 322 V HA 0.590 4.721 4.120 0.018 0.000 0.307 322 V C -0.396 175.409 176.094 -0.482 0.000 1.051 322 V CA -0.485 61.447 62.300 -0.613 0.000 0.893 322 V CB 1.838 33.014 31.823 -1.079 0.000 0.999 322 V HN 0.775 nan 8.190 nan 0.000 0.426 323 I N 4.558 124.971 120.570 -0.262 0.000 2.436 323 I HA 0.687 4.868 4.170 0.018 0.000 0.289 323 I C -0.097 175.909 176.117 -0.185 0.000 1.010 323 I CA -0.310 60.883 61.300 -0.177 0.000 1.098 323 I CB 1.706 39.638 38.000 -0.112 0.000 1.266 323 I HN 0.936 nan 8.210 nan 0.000 0.434 324 C N 2.899 122.085 119.300 -0.189 0.000 3.311 324 C HA 0.551 5.022 4.460 0.018 0.000 0.366 324 C C -0.712 174.170 174.990 -0.181 0.000 1.694 324 C CA -0.855 58.071 59.018 -0.153 0.000 1.244 324 C CB 1.920 29.612 27.740 -0.080 0.000 2.038 324 C HN 0.632 nan 8.230 nan 0.000 0.436 325 E N 2.000 122.126 120.200 -0.123 0.000 2.152 325 E HA 0.290 4.651 4.350 0.018 0.000 0.285 325 E C 0.059 176.622 176.600 -0.062 0.000 1.043 325 E CA 0.461 56.795 56.400 -0.110 0.000 0.839 325 E CB 1.589 31.240 29.700 -0.081 0.000 1.069 325 E HN 0.693 nan 8.360 nan 0.000 0.399 326 S N 2.052 117.725 115.700 -0.045 0.000 2.560 326 S HA 0.181 4.662 4.470 0.018 0.000 0.284 326 S C 0.777 175.393 174.600 0.027 0.000 1.327 326 S CA 0.298 58.523 58.200 0.042 0.000 1.055 326 S CB 0.664 63.962 63.200 0.163 0.000 0.868 326 S HN 0.556 nan 8.310 nan 0.000 0.506 327 A N 3.371 126.216 122.820 0.042 0.000 2.382 327 A HA 0.659 4.990 4.320 0.018 0.000 0.228 327 A C 0.930 178.529 177.584 0.025 0.000 1.217 327 A CA 0.405 52.455 52.037 0.022 0.000 0.923 327 A CB -0.426 18.584 19.000 0.017 0.000 0.979 327 A HN 1.862 nan 8.150 nan 0.000 0.515 328 G N -2.206 106.622 108.800 0.047 0.000 2.402 328 G HA2 0.148 4.119 3.960 0.018 0.000 0.666 328 G HA3 0.148 4.119 3.960 0.018 0.000 0.666 328 G C 0.274 175.201 174.900 0.045 0.000 1.402 328 G CA -0.079 45.032 45.100 0.018 0.000 0.920 328 G HN 0.178 nan 8.290 nan 0.000 0.651 329 T N 0.243 114.792 114.554 -0.009 0.000 2.665 329 T HA -0.212 4.149 4.350 0.018 0.000 0.268 329 T C 2.347 177.080 174.700 0.054 0.000 1.035 329 T CA 2.554 64.665 62.100 0.019 0.000 1.151 329 T CB -0.186 68.652 68.868 -0.051 0.000 0.862 329 T HN 0.543 nan 8.240 nan 0.000 0.438 330 Q N 0.814 120.628 119.800 0.024 0.000 1.990 330 Q HA -0.090 4.261 4.340 0.018 0.000 0.200 330 Q C 2.464 178.478 176.000 0.024 0.000 0.980 330 Q CA 1.423 57.238 55.803 0.020 0.000 0.832 330 Q CB -0.209 28.534 28.738 0.008 0.000 0.897 330 Q HN 0.622 nan 8.270 nan 0.000 0.427 331 E N -0.056 120.157 120.200 0.022 0.000 2.268 331 E HA -0.187 4.174 4.350 0.018 0.000 0.195 331 E C 0.844 177.458 176.600 0.024 0.000 0.995 331 E CA 1.232 57.643 56.400 0.019 0.000 0.836 331 E CB -0.197 29.512 29.700 0.014 0.000 0.763 331 E HN 0.373 nan 8.360 nan 0.000 0.491 332 D N 1.524 121.954 120.400 0.051 0.000 2.149 332 D HA 0.030 4.681 4.640 0.018 0.000 0.201 332 D C 1.952 178.258 176.300 0.009 0.000 0.972 332 D CA 1.721 55.750 54.000 0.049 0.000 0.835 332 D CB -0.188 40.696 40.800 0.139 0.000 0.966 332 D HN 0.300 nan 8.370 nan 0.000 0.476 333 A N 1.009 123.848 122.820 0.031 0.000 1.898 333 A HA 0.000 4.331 4.320 0.018 0.000 0.216 333 A C 2.277 179.853 177.584 -0.014 0.000 1.181 333 A CA 1.999 54.039 52.037 0.006 0.000 0.620 333 A CB -0.595 18.422 19.000 0.028 0.000 0.819 333 A HN 0.220 nan 8.150 nan 0.000 0.442 334 A N -0.052 122.766 122.820 -0.003 0.000 1.873 334 A HA 0.194 4.524 4.320 0.018 0.000 0.215 334 A C 2.495 180.072 177.584 -0.011 0.000 1.186 334 A CA 1.950 53.984 52.037 -0.005 0.000 0.616 334 A CB -1.046 17.955 19.000 0.001 0.000 0.823 334 A HN 1.075 nan 8.150 nan 0.000 0.442 335 A N -0.848 121.963 122.820 -0.015 0.000 1.978 335 A HA -0.049 4.282 4.320 0.018 0.000 0.220 335 A C 2.103 179.666 177.584 -0.036 0.000 1.170 335 A CA 1.710 53.739 52.037 -0.014 0.000 0.636 335 A CB -0.504 18.489 19.000 -0.013 0.000 0.810 335 A HN 0.490 nan 8.150 nan 0.000 0.448 336 L N -0.521 120.639 121.223 -0.105 0.000 2.044 336 L HA -0.083 4.268 4.340 0.018 0.000 0.205 336 L C 2.564 179.414 176.870 -0.033 0.000 1.075 336 L CA 1.479 56.194 54.840 -0.208 0.000 0.747 336 L CB -0.374 41.495 42.059 -0.317 0.000 0.903 336 L HN 0.251 nan 8.230 nan 0.000 0.435 337 R N -0.481 120.010 120.500 -0.016 0.000 2.096 337 R HA -0.102 4.249 4.340 0.018 0.000 0.235 337 R C 2.142 178.454 176.300 0.021 0.000 1.127 337 R CA 1.290 57.399 56.100 0.015 0.000 0.968 337 R CB -1.050 29.252 30.300 0.002 0.000 0.861 337 R HN 0.475 nan 8.270 nan 0.000 0.440 338 A N 1.109 123.939 122.820 0.016 0.000 1.877 338 A HA -0.195 4.136 4.320 0.018 0.000 0.216 338 A C 2.034 179.617 177.584 -0.001 0.000 1.186 338 A CA 1.240 53.278 52.037 0.003 0.000 0.620 338 A CB -0.763 18.242 19.000 0.008 0.000 0.822 338 A HN 0.309 nan 8.150 nan 0.000 0.443 339 F N 1.354 121.238 119.950 -0.111 0.000 2.027 339 F HA -0.252 4.287 4.527 0.019 0.000 0.297 339 F C 2.496 178.214 175.800 -0.138 0.000 1.129 339 F CA 2.692 60.613 58.000 -0.131 0.000 1.195 339 F CB -0.974 37.921 39.000 -0.175 0.000 0.960 339 F HN 0.216 nan 8.300 nan 0.000 0.485 340 T N -0.251 114.302 114.554 -0.001 0.000 2.721 340 T HA -0.270 4.091 4.350 0.018 0.000 0.268 340 T C 1.687 176.331 174.700 -0.093 0.000 1.038 340 T CA 1.846 63.959 62.100 0.022 0.000 1.145 340 T CB -0.383 68.641 68.868 0.261 0.000 0.858 340 T HN 0.235 nan 8.240 nan 0.000 0.459 341 E N 0.626 120.766 120.200 -0.100 0.000 2.150 341 E HA 0.099 4.460 4.350 0.018 0.000 0.193 341 E C 2.185 178.651 176.600 -0.223 0.000 0.985 341 E CA 0.943 57.275 56.400 -0.113 0.000 0.814 341 E CB -0.440 29.213 29.700 -0.078 0.000 0.752 341 E HN 0.482 nan 8.360 nan 0.000 0.466 342 A N 0.171 122.793 122.820 -0.331 0.000 1.872 342 A HA -0.131 4.200 4.320 0.018 0.000 0.214 342 A C 2.074 179.248 177.584 -0.684 0.000 1.187 342 A CA 1.425 53.145 52.037 -0.529 0.000 0.614 342 A CB -0.350 18.357 19.000 -0.488 0.000 0.826 342 A HN 0.179 nan 8.150 nan 0.000 0.442 343 M N -0.120 119.162 119.600 -0.532 0.000 2.117 343 M HA -0.113 4.378 4.480 0.018 0.000 0.262 343 M C 2.176 178.418 176.300 -0.098 0.000 1.065 343 M CA 1.995 57.123 55.300 -0.287 0.000 1.114 343 M CB -1.954 30.419 32.600 -0.379 0.000 1.361 343 M HN 0.441 nan 8.290 nan 0.000 0.408 344 T N 0.194 114.687 114.554 -0.103 0.000 2.720 344 T HA -0.143 4.217 4.350 0.018 0.000 0.268 344 T C 2.011 176.676 174.700 -0.058 0.000 1.037 344 T CA 1.257 63.339 62.100 -0.031 0.000 1.144 344 T CB -0.200 68.650 68.868 -0.030 0.000 0.864 344 T HN 0.382 nan 8.240 nan 0.000 0.444 345 R N -0.103 120.304 120.500 -0.155 0.000 2.092 345 R HA -0.008 4.343 4.340 0.018 0.000 0.231 345 R C 1.931 178.199 176.300 -0.053 0.000 1.119 345 R CA 1.186 57.199 56.100 -0.146 0.000 0.970 345 R CB -0.334 29.817 30.300 -0.247 0.000 0.864 345 R HN 0.553 nan 8.270 nan 0.000 0.440 346 Y N 0.151 120.414 120.300 -0.063 0.000 2.619 346 Y HA -0.051 4.509 4.550 0.017 0.000 0.308 346 Y C 0.804 176.682 175.900 -0.037 0.000 1.192 346 Y CA -0.159 57.903 58.100 -0.064 0.000 1.319 346 Y CB 0.290 38.750 38.460 0.000 0.000 1.030 346 Y HN 0.041 nan 8.280 nan 0.000 0.517 347 S N 0.390 116.154 115.700 0.108 0.000 4.064 347 S HA -0.127 4.354 4.470 0.018 0.000 0.405 347 S C -0.287 174.362 174.600 0.080 0.000 0.923 347 S CA 0.287 58.531 58.200 0.073 0.000 1.172 347 S CB -1.382 61.844 63.200 0.043 0.000 0.833 347 S HN 0.653 nan 8.310 nan 0.000 0.528 348 A N 1.813 124.703 122.820 0.117 0.000 3.426 348 A HA 0.535 4.866 4.320 0.018 0.000 0.222 348 A C -2.456 175.284 177.584 0.259 0.000 1.090 348 A CA -0.395 51.755 52.037 0.188 0.000 1.026 348 A CB 0.850 20.008 19.000 0.263 0.000 1.342 348 A HN 0.445 nan 8.150 nan 0.000 0.695 349 P HA 0.260 nan 4.420 nan 0.000 0.271 349 P C -2.782 174.594 177.300 0.127 0.000 1.218 349 P CA -0.761 62.421 63.100 0.137 0.000 0.780 349 P CB 0.541 32.261 31.700 0.032 0.000 0.901 350 P HA 0.041 nan 4.420 nan 0.000 0.274 350 P C 0.949 178.179 177.300 -0.116 0.000 1.231 350 P CA 0.099 63.081 63.100 -0.197 0.000 0.790 350 P CB 0.632 32.193 31.700 -0.232 0.000 0.951 351 G N 2.337 111.053 108.800 -0.141 0.000 2.547 351 G HA2 -0.059 3.912 3.960 0.018 0.000 0.214 351 G HA3 -0.059 3.912 3.960 0.018 0.000 0.214 351 G C -0.442 174.416 174.900 -0.070 0.000 1.254 351 G CA 0.447 45.504 45.100 -0.072 0.000 0.817 351 G HN 0.591 nan 8.290 nan 0.000 0.551 352 D N 0.481 120.833 120.400 -0.079 0.000 2.252 352 D HA 0.510 5.161 4.640 0.018 0.000 0.245 352 D C -2.774 173.488 176.300 -0.063 0.000 1.009 352 D CA -1.620 52.348 54.000 -0.053 0.000 0.870 352 D CB 1.660 42.438 40.800 -0.037 0.000 1.251 352 D HN 0.014 nan 8.370 nan 0.000 0.460 353 P HA 0.091 nan 4.420 nan 0.000 0.264 353 P C -2.268 175.033 177.300 0.001 0.000 1.183 353 P CA -0.741 62.356 63.100 -0.006 0.000 0.763 353 P CB -0.292 31.412 31.700 0.006 0.000 0.807 354 P HA 0.111 nan 4.420 nan 0.000 0.272 354 P C -0.900 176.408 177.300 0.012 0.000 1.230 354 P CA -0.045 63.095 63.100 0.067 0.000 0.788 354 P CB 0.674 32.484 31.700 0.183 0.000 0.949 355 Q N 2.000 121.819 119.800 0.032 0.000 2.304 355 Q HA 0.428 4.779 4.340 0.018 0.000 0.270 355 Q C -2.594 173.419 176.000 0.022 0.000 1.035 355 Q CA -2.330 53.482 55.803 0.015 0.000 0.781 355 Q CB 1.849 30.607 28.738 0.033 0.000 1.261 355 Q HN 0.289 nan 8.270 nan 0.000 0.444 356 P HA 0.171 nan 4.420 nan 0.000 0.271 356 P C -0.871 176.372 177.300 -0.095 0.000 1.218 356 P CA -0.125 62.929 63.100 -0.076 0.000 0.780 356 P CB 1.162 32.812 31.700 -0.082 0.000 0.901 357 E N 1.096 121.155 120.200 -0.235 0.000 2.314 357 E HA 0.377 4.738 4.350 0.018 0.000 0.272 357 E C -1.249 175.202 176.600 -0.249 0.000 0.884 357 E CA -0.537 55.796 56.400 -0.113 0.000 0.753 357 E CB 1.057 30.763 29.700 0.011 0.000 1.213 357 E HN 0.309 nan 8.360 nan 0.000 0.432 358 Y N 0.946 121.384 120.300 0.231 0.000 2.696 358 Y HA 0.356 4.917 4.550 0.018 0.000 0.260 358 Y C -0.302 175.831 175.900 0.388 0.000 1.165 358 Y CA -0.660 57.642 58.100 0.337 0.000 1.189 358 Y CB 0.958 39.528 38.460 0.182 0.000 1.180 358 Y HN 0.270 nan 8.280 nan 0.000 0.538 359 D N 0.006 120.561 120.400 0.258 0.000 2.736 359 D HA 0.127 4.778 4.640 0.018 0.000 0.243 359 D C 0.451 176.459 176.300 -0.487 0.000 1.304 359 D CA -0.476 53.508 54.000 -0.027 0.000 0.934 359 D CB 1.520 42.329 40.800 0.014 0.000 1.382 359 D HN 0.057 nan 8.370 nan 0.000 0.571 360 L N 4.160 124.687 121.223 -1.162 0.000 2.043 360 L HA -0.079 4.272 4.340 0.018 0.000 0.212 360 L C 1.851 178.388 176.870 -0.556 0.000 1.075 360 L CA 2.286 56.371 54.840 -1.258 0.000 0.752 360 L CB -0.616 40.546 42.059 -1.496 0.000 0.891 360 L HN 0.758 nan 8.230 nan 0.000 0.432 361 E N -1.073 118.910 120.200 -0.362 0.000 2.209 361 E HA -0.239 4.122 4.350 0.018 0.000 0.196 361 E C 1.770 178.275 176.600 -0.157 0.000 0.993 361 E CA 0.949 57.225 56.400 -0.207 0.000 0.819 361 E CB -0.089 29.535 29.700 -0.127 0.000 0.745 361 E HN 0.444 nan 8.360 nan 0.000 0.477 362 L N 0.820 121.951 121.223 -0.153 0.000 2.599 362 L HA 0.191 4.542 4.340 0.018 0.000 0.230 362 L C 0.318 177.145 176.870 -0.071 0.000 1.141 362 L CA 0.612 55.403 54.840 -0.083 0.000 0.877 362 L CB -0.002 42.034 42.059 -0.038 0.000 1.009 362 L HN 0.144 nan 8.230 nan 0.000 0.447 363 I N -0.861 119.642 120.570 -0.111 0.000 2.365 363 I HA 0.195 4.376 4.170 0.018 0.000 0.291 363 I C 0.445 176.526 176.117 -0.060 0.000 1.004 363 I CA -0.041 61.217 61.300 -0.072 0.000 1.311 363 I CB 1.393 39.335 38.000 -0.096 0.000 1.401 363 I HN -0.073 nan 8.210 nan 0.000 0.491 364 T N 4.611 119.150 114.554 -0.026 0.000 2.890 364 T HA 0.488 4.849 4.350 0.018 0.000 0.295 364 T C -0.942 173.760 174.700 0.003 0.000 0.993 364 T CA -0.418 61.673 62.100 -0.014 0.000 0.979 364 T CB 1.058 69.920 68.868 -0.010 0.000 0.967 364 T HN 0.541 nan 8.240 nan 0.000 0.441 365 S N 2.973 118.677 115.700 0.006 0.000 2.538 365 S HA 0.569 5.050 4.470 0.018 0.000 0.288 365 S C 0.315 174.935 174.600 0.033 0.000 1.108 365 S CA -0.203 58.006 58.200 0.014 0.000 0.971 365 S CB 0.433 63.629 63.200 -0.007 0.000 1.041 365 S HN 1.228 nan 8.310 nan 0.000 0.483 366 C N 2.782 122.109 119.300 0.045 0.000 4.507 366 C HA -0.160 4.311 4.460 0.018 0.000 0.285 366 C C 1.231 176.288 174.990 0.111 0.000 1.335 366 C CA 0.509 59.576 59.018 0.081 0.000 1.953 366 C CB -3.183 24.609 27.740 0.087 0.000 1.262 366 C HN 1.403 nan 8.230 nan 0.000 0.776 367 S N -1.967 113.778 115.700 0.075 0.000 2.829 367 S HA -0.252 4.229 4.470 0.018 0.000 0.267 367 S C 0.450 175.086 174.600 0.061 0.000 1.293 367 S CA 1.717 59.952 58.200 0.059 0.000 1.375 367 S CB -1.507 61.734 63.200 0.069 0.000 1.700 367 S HN 2.049 nan 8.310 nan 0.000 0.668 368 S N 2.438 118.200 115.700 0.103 0.000 2.690 368 S HA 0.759 5.240 4.470 0.018 0.000 0.291 368 S C -0.523 174.109 174.600 0.053 0.000 1.138 368 S CA -0.372 57.904 58.200 0.126 0.000 1.013 368 S CB 1.746 65.109 63.200 0.272 0.000 1.053 368 S HN 0.626 nan 8.310 nan 0.000 0.539 369 N N -0.479 118.239 118.700 0.031 0.000 2.416 369 N HA 0.393 5.144 4.740 0.018 0.000 0.276 369 N C -1.491 173.970 175.510 -0.082 0.000 1.261 369 N CA -0.750 52.276 53.050 -0.040 0.000 0.790 369 N CB 1.525 39.978 38.487 -0.058 0.000 1.554 369 N HN 0.452 nan 8.380 nan 0.000 0.481 370 V N 0.375 120.208 119.914 -0.134 0.000 2.732 370 V HA 0.487 4.617 4.120 0.018 0.000 0.297 370 V C 0.365 176.324 176.094 -0.225 0.000 1.060 370 V CA -0.013 62.181 62.300 -0.177 0.000 1.038 370 V CB 1.212 32.932 31.823 -0.172 0.000 1.003 370 V HN 0.869 nan 8.190 nan 0.000 0.481 371 S N 2.147 117.622 115.700 -0.375 0.000 2.638 371 S HA 0.765 5.246 4.470 0.018 0.000 0.274 371 S C -1.223 173.217 174.600 -0.266 0.000 1.157 371 S CA -0.503 57.477 58.200 -0.367 0.000 0.826 371 S CB 2.033 64.949 63.200 -0.474 0.000 1.139 371 S HN 0.422 nan 8.310 nan 0.000 0.474 372 V N 1.618 121.483 119.914 -0.082 0.000 2.667 372 V HA 0.979 5.110 4.120 0.018 0.000 0.308 372 V C 0.446 176.549 176.094 0.015 0.000 1.048 372 V CA -0.132 62.085 62.300 -0.138 0.000 0.928 372 V CB 0.932 32.578 31.823 -0.295 0.000 1.004 372 V HN 1.121 nan 8.190 nan 0.000 0.444 373 A N 2.703 125.384 122.820 -0.232 0.000 2.535 373 A HA 0.938 5.269 4.320 0.018 0.000 0.296 373 A C -1.538 175.656 177.584 -0.650 0.000 1.248 373 A CA -0.548 51.240 52.037 -0.415 0.000 0.686 373 A CB 1.704 20.304 19.000 -0.666 0.000 1.315 373 A HN 0.910 nan 8.150 nan 0.000 0.460 374 H N 0.033 118.756 119.070 -0.577 0.000 2.806 374 H HA 0.460 5.027 4.556 0.018 0.000 0.367 374 H C -0.801 174.204 175.328 -0.539 0.000 1.136 374 H CA -0.286 55.452 56.048 -0.517 0.000 1.178 374 H CB 1.544 30.972 29.762 -0.557 0.000 1.718 374 H HN 0.811 nan 8.280 nan 0.000 0.540 375 D N 1.103 121.413 120.400 -0.151 0.000 2.539 375 D HA 0.279 4.929 4.640 0.018 0.000 0.280 375 D C 1.121 177.536 176.300 0.192 0.000 1.208 375 D CA -0.283 53.706 54.000 -0.019 0.000 1.088 375 D CB 0.931 41.719 40.800 -0.019 0.000 1.149 375 D HN 0.511 nan 8.370 nan 0.000 0.596 376 A N 0.347 123.264 122.820 0.161 0.000 1.865 376 A HA -0.213 4.118 4.320 0.018 0.000 0.217 376 A C 2.228 179.887 177.584 0.124 0.000 1.191 376 A CA 3.132 55.255 52.037 0.144 0.000 0.623 376 A CB -1.298 17.750 19.000 0.079 0.000 0.826 376 A HN 0.664 nan 8.150 nan 0.000 0.444 377 S N -1.522 114.232 115.700 0.090 0.000 2.595 377 S HA 0.310 4.791 4.470 0.018 0.000 0.235 377 S C 1.454 176.111 174.600 0.094 0.000 0.974 377 S CA 1.209 59.450 58.200 0.069 0.000 0.942 377 S CB -0.583 62.645 63.200 0.047 0.000 0.766 377 S HN 2.092 nan 8.310 nan 0.000 0.536 378 G N 0.604 109.496 108.800 0.154 0.000 2.176 378 G HA2 -0.307 3.664 3.960 0.018 0.000 0.253 378 G HA3 -0.307 3.664 3.960 0.018 0.000 0.253 378 G C 0.003 175.017 174.900 0.190 0.000 0.979 378 G CA 0.297 45.512 45.100 0.192 0.000 0.641 378 G HN 0.747 nan 8.290 nan 0.000 0.530 379 K N 0.655 121.100 120.400 0.075 0.000 2.295 379 K HA 0.475 4.806 4.320 0.018 0.000 0.270 379 K C 1.045 177.542 176.600 -0.171 0.000 1.011 379 K CA -0.558 55.729 56.287 -0.001 0.000 0.953 379 K CB 0.290 32.780 32.500 -0.016 0.000 0.956 379 K HN 0.311 nan 8.250 nan 0.000 0.477 380 R N 1.457 121.789 120.500 -0.279 0.000 2.590 380 R HA 0.164 4.515 4.340 0.018 0.000 0.274 380 R C -0.918 175.118 176.300 -0.439 0.000 1.061 380 R CA -0.129 55.614 56.100 -0.594 0.000 1.081 380 R CB 0.696 30.716 30.300 -0.467 0.000 0.984 380 R HN 0.256 nan 8.270 nan 0.000 0.448 381 V N 4.358 123.953 119.914 -0.533 0.000 2.668 381 V HA 0.236 4.367 4.120 0.018 0.000 0.304 381 V C -1.166 174.762 176.094 -0.277 0.000 1.071 381 V CA -0.886 61.232 62.300 -0.304 0.000 0.894 381 V CB 1.427 33.121 31.823 -0.216 0.000 1.008 381 V HN 0.599 nan 8.190 nan 0.000 0.425 382 Y N 5.036 125.318 120.300 -0.030 0.000 2.301 382 Y HA 0.694 5.255 4.550 0.018 0.000 0.325 382 Y C 0.084 176.047 175.900 0.106 0.000 1.203 382 Y CA -0.216 57.884 58.100 0.001 0.000 1.255 382 Y CB 1.169 39.582 38.460 -0.078 0.000 1.232 382 Y HN 0.736 nan 8.280 nan 0.000 0.501 383 Y N -0.747 119.602 120.300 0.082 0.000 2.670 383 Y HA 0.647 5.208 4.550 0.018 0.000 0.334 383 Y C -2.052 173.893 175.900 0.075 0.000 1.185 383 Y CA -1.931 56.196 58.100 0.045 0.000 1.053 383 Y CB 0.867 39.321 38.460 -0.009 0.000 1.298 383 Y HN 0.488 nan 8.280 nan 0.000 0.459 384 L N 2.007 123.288 121.223 0.097 0.000 2.307 384 L HA 0.670 5.021 4.340 0.018 0.000 0.282 384 L C -0.369 176.650 176.870 0.250 0.000 1.051 384 L CA -0.170 54.711 54.840 0.068 0.000 0.804 384 L CB 1.771 43.889 42.059 0.099 0.000 1.197 384 L HN 1.049 nan 8.230 nan 0.000 0.431 385 T N 3.834 118.504 114.554 0.192 0.000 2.787 385 T HA 0.726 5.087 4.350 0.018 0.000 0.297 385 T C -1.328 173.469 174.700 0.162 0.000 1.221 385 T CA -0.588 61.688 62.100 0.293 0.000 1.006 385 T CB 1.826 70.816 68.868 0.202 0.000 1.328 385 T HN 0.827 nan 8.240 nan 0.000 0.509 386 R N 0.671 121.208 120.500 0.062 0.000 2.733 386 R HA 0.513 4.863 4.340 0.018 0.000 0.272 386 R C -1.413 174.752 176.300 -0.226 0.000 1.029 386 R CA -1.064 54.975 56.100 -0.101 0.000 0.888 386 R CB 0.525 30.694 30.300 -0.219 0.000 1.251 386 R HN 0.548 nan 8.270 nan 0.000 0.464 387 D N 1.729 121.993 120.400 -0.227 0.000 2.458 387 D HA 0.049 4.700 4.640 0.018 0.000 0.243 387 D C -1.460 174.516 176.300 -0.539 0.000 1.146 387 D CA -1.356 52.468 54.000 -0.294 0.000 0.877 387 D CB 1.289 41.979 40.800 -0.183 0.000 1.176 387 D HN 0.351 nan 8.370 nan 0.000 0.461 388 P HA 0.033 nan 4.420 nan 0.000 0.255 388 P C 1.112 178.063 177.300 -0.581 0.000 1.248 388 P CA 0.072 62.528 63.100 -1.074 0.000 0.807 388 P CB 0.283 31.063 31.700 -1.534 0.000 1.150 389 T N 0.015 114.359 114.554 -0.351 0.000 2.597 389 T HA -0.164 4.197 4.350 0.018 0.000 0.267 389 T C 1.740 176.353 174.700 -0.145 0.000 1.053 389 T CA 2.582 64.567 62.100 -0.193 0.000 1.165 389 T CB -1.265 67.538 68.868 -0.108 0.000 0.863 389 T HN 0.199 nan 8.240 nan 0.000 0.427 390 T N 2.228 116.705 114.554 -0.128 0.000 2.708 390 T HA -0.052 4.309 4.350 0.018 0.000 0.266 390 T C -0.518 174.121 174.700 -0.102 0.000 1.037 390 T CA 1.255 63.305 62.100 -0.083 0.000 1.146 390 T CB -1.267 67.584 68.868 -0.029 0.000 0.865 390 T HN 0.337 nan 8.240 nan 0.000 0.435 391 P HA -0.026 nan 4.420 nan 0.000 0.216 391 P C 1.528 178.826 177.300 -0.003 0.000 1.153 391 P CA 0.948 64.019 63.100 -0.048 0.000 0.858 391 P CB -0.184 31.448 31.700 -0.115 0.000 0.789 392 L N -1.366 119.803 121.223 -0.091 0.000 2.056 392 L HA -0.130 4.221 4.340 0.018 0.000 0.207 392 L C 2.477 179.350 176.870 0.007 0.000 1.078 392 L CA 1.536 56.349 54.840 -0.046 0.000 0.749 392 L CB -1.185 40.805 42.059 -0.115 0.000 0.901 392 L HN -0.047 nan 8.230 nan 0.000 0.433 393 A N 0.286 123.102 122.820 -0.006 0.000 1.902 393 A HA -0.216 4.115 4.320 0.018 0.000 0.217 393 A C 2.349 179.981 177.584 0.079 0.000 1.181 393 A CA 1.545 53.604 52.037 0.036 0.000 0.623 393 A CB -0.474 18.525 19.000 -0.001 0.000 0.818 393 A HN 0.326 nan 8.150 nan 0.000 0.443 394 R N -0.560 119.959 120.500 0.031 0.000 2.115 394 R HA -0.009 4.342 4.340 0.018 0.000 0.230 394 R C 2.421 178.863 176.300 0.236 0.000 1.111 394 R CA 1.013 57.160 56.100 0.078 0.000 0.976 394 R CB -0.416 29.874 30.300 -0.017 0.000 0.870 394 R HN 0.518 nan 8.270 nan 0.000 0.445 395 A N 1.299 124.262 122.820 0.238 0.000 1.902 395 A HA -0.109 4.222 4.320 0.018 0.000 0.217 395 A C 2.361 180.120 177.584 0.291 0.000 1.181 395 A CA 1.667 53.925 52.037 0.368 0.000 0.623 395 A CB -0.621 18.581 19.000 0.335 0.000 0.818 395 A HN 0.380 nan 8.150 nan 0.000 0.443 396 A N -1.537 121.383 122.820 0.167 0.000 1.930 396 A HA -0.161 4.170 4.320 0.018 0.000 0.217 396 A C 2.083 179.791 177.584 0.206 0.000 1.175 396 A CA 1.304 53.417 52.037 0.127 0.000 0.627 396 A CB -0.785 18.280 19.000 0.109 0.000 0.815 396 A HN 0.842 nan 8.150 nan 0.000 0.443 397 W N 1.130 122.478 121.300 0.080 0.000 2.381 397 W HA -0.133 4.539 4.660 0.019 0.000 0.301 397 W C 1.551 178.138 176.519 0.112 0.000 1.205 397 W CA 1.848 59.239 57.345 0.075 0.000 1.285 397 W CB -0.217 29.263 29.460 0.032 0.000 1.133 397 W HN 0.563 nan 8.180 nan 0.000 0.521 398 E N -0.723 119.735 120.200 0.430 0.000 2.347 398 E HA -0.121 4.240 4.350 0.018 0.000 0.196 398 E C 1.943 178.713 176.600 0.283 0.000 1.008 398 E CA 1.480 58.102 56.400 0.371 0.000 0.852 398 E CB -0.176 29.806 29.700 0.471 0.000 0.783 398 E HN 0.096 nan 8.360 nan 0.000 0.505 399 T N 0.538 115.248 114.554 0.261 0.000 2.896 399 T HA -0.018 4.342 4.350 0.018 0.000 0.263 399 T C 1.953 176.698 174.700 0.076 0.000 1.050 399 T CA 1.054 63.273 62.100 0.198 0.000 1.140 399 T CB 0.024 69.010 68.868 0.196 0.000 0.877 399 T HN 0.225 nan 8.240 nan 0.000 0.457 400 A N 1.001 123.818 122.820 -0.006 0.000 2.072 400 A HA 0.244 4.575 4.320 0.018 0.000 0.216 400 A C 1.112 178.615 177.584 -0.136 0.000 1.156 400 A CA 0.366 52.343 52.037 -0.100 0.000 0.701 400 A CB 0.117 19.004 19.000 -0.189 0.000 0.816 400 A HN 0.329 nan 8.150 nan 0.000 0.458 401 R N -0.352 120.065 120.500 -0.139 0.000 2.628 401 R HA 0.273 4.624 4.340 0.018 0.000 0.288 401 R C -1.012 175.340 176.300 0.086 0.000 0.980 401 R CA -0.728 55.321 56.100 -0.084 0.000 0.891 401 R CB 1.197 31.340 30.300 -0.261 0.000 1.188 401 R HN 0.437 nan 8.270 nan 0.000 0.450 402 H N 3.073 122.164 119.070 0.035 0.000 3.026 402 H HA 0.062 4.628 4.556 0.018 0.000 0.289 402 H C -0.724 174.662 175.328 0.097 0.000 1.022 402 H CA 0.624 56.717 56.048 0.076 0.000 1.477 402 H CB 0.505 30.295 29.762 0.047 0.000 1.510 402 H HN 0.687 nan 8.280 nan 0.000 0.535 403 T N 3.402 117.983 114.554 0.046 0.000 2.940 403 T HA 0.291 4.652 4.350 0.018 0.000 0.288 403 T C -1.586 173.122 174.700 0.013 0.000 1.033 403 T CA -1.680 60.495 62.100 0.125 0.000 1.033 403 T CB 2.179 71.162 68.868 0.192 0.000 1.079 403 T HN 0.363 nan 8.240 nan 0.000 0.496 404 P HA 0.054 nan 4.420 nan 0.000 0.212 404 P C 0.750 178.053 177.300 0.003 0.000 1.180 404 P CA 0.608 63.719 63.100 0.018 0.000 0.906 404 P CB 0.201 31.908 31.700 0.011 0.000 0.782 405 I N 0.567 121.135 120.570 -0.002 0.000 2.428 405 I HA 0.208 4.389 4.170 0.018 0.000 0.296 405 I C -0.613 175.467 176.117 -0.061 0.000 0.985 405 I CA -0.734 60.546 61.300 -0.034 0.000 1.260 405 I CB 1.111 39.091 38.000 -0.033 0.000 1.389 405 I HN -0.151 nan 8.210 nan 0.000 0.484 406 N N 6.057 124.661 118.700 -0.159 0.000 2.955 406 N HA 0.045 4.796 4.740 0.018 0.000 0.242 406 N C 1.116 176.391 175.510 -0.391 0.000 1.123 406 N CA -0.012 52.862 53.050 -0.293 0.000 0.949 406 N CB 1.367 39.508 38.487 -0.576 0.000 1.214 406 N HN 0.724 nan 8.380 nan 0.000 0.504 407 S N 1.600 117.210 115.700 -0.151 0.000 2.402 407 S HA -0.150 4.331 4.470 0.018 0.000 0.233 407 S C 1.895 176.443 174.600 -0.086 0.000 1.030 407 S CA 0.505 58.650 58.200 -0.091 0.000 1.003 407 S CB -0.470 62.729 63.200 -0.002 0.000 0.813 407 S HN 0.759 nan 8.310 nan 0.000 0.477 408 W N 1.393 122.636 121.300 -0.096 0.000 2.338 408 W HA -0.080 4.591 4.660 0.018 0.000 0.304 408 W C 1.797 178.240 176.519 -0.127 0.000 1.212 408 W CA 0.694 57.949 57.345 -0.151 0.000 1.264 408 W CB -1.285 27.835 29.460 -0.567 0.000 1.142 408 W HN 0.388 nan 8.180 nan 0.000 0.512 409 L N 2.887 123.435 121.223 -1.125 0.000 2.141 409 L HA 0.157 4.508 4.340 0.018 0.000 0.209 409 L C 2.543 179.202 176.870 -0.353 0.000 1.094 409 L CA 2.553 56.819 54.840 -0.957 0.000 0.763 409 L CB -1.307 39.890 42.059 -1.438 0.000 0.908 409 L HN 0.049 nan 8.230 nan 0.000 0.437 410 G N -0.863 107.769 108.800 -0.280 0.000 2.403 410 G HA2 -0.242 3.729 3.960 0.018 0.000 0.216 410 G HA3 -0.242 3.729 3.960 0.018 0.000 0.216 410 G C 1.475 176.378 174.900 0.006 0.000 1.154 410 G CA 0.507 45.536 45.100 -0.117 0.000 0.784 410 G HN 0.413 nan 8.290 nan 0.000 0.538 411 N N 0.605 119.356 118.700 0.086 0.000 2.188 411 N HA -0.011 4.740 4.740 0.018 0.000 0.184 411 N C 2.229 177.858 175.510 0.197 0.000 1.018 411 N CA 0.607 53.818 53.050 0.269 0.000 0.858 411 N CB -0.106 38.616 38.487 0.392 0.000 0.989 411 N HN 0.295 nan 8.380 nan 0.000 0.426 412 I N 1.027 121.683 120.570 0.143 0.000 2.286 412 I HA -0.223 3.958 4.170 0.018 0.000 0.248 412 I C 1.942 178.091 176.117 0.053 0.000 1.115 412 I CA 0.922 62.289 61.300 0.112 0.000 1.392 412 I CB -0.077 38.053 38.000 0.217 0.000 1.065 412 I HN 0.063 nan 8.210 nan 0.000 0.418 413 I N -0.354 120.257 120.570 0.069 0.000 2.286 413 I HA -0.251 3.930 4.170 0.018 0.000 0.245 413 I C 2.405 178.595 176.117 0.122 0.000 1.104 413 I CA 0.962 62.329 61.300 0.113 0.000 1.397 413 I CB -0.201 37.875 38.000 0.128 0.000 1.072 413 I HN 0.186 nan 8.210 nan 0.000 0.417 414 M N -0.602 119.002 119.600 0.007 0.000 2.236 414 M HA -0.077 4.414 4.480 0.018 0.000 0.266 414 M C 1.254 177.332 176.300 -0.370 0.000 1.070 414 M CA 1.684 56.885 55.300 -0.165 0.000 1.137 414 M CB -0.765 31.649 32.600 -0.309 0.000 1.378 414 M HN 0.196 nan 8.290 nan 0.000 0.426 415 Y N -0.321 119.939 120.300 -0.065 0.000 2.708 415 Y HA 0.418 4.979 4.550 0.018 0.000 0.287 415 Y C 1.862 177.479 175.900 -0.470 0.000 1.145 415 Y CA -0.255 57.688 58.100 -0.262 0.000 1.249 415 Y CB -0.532 37.664 38.460 -0.440 0.000 1.152 415 Y HN 0.191 nan 8.280 nan 0.000 0.532 416 A N 0.955 123.554 122.820 -0.367 0.000 2.093 416 A HA -0.174 4.157 4.320 0.018 0.000 0.222 416 A C -0.835 176.429 177.584 -0.534 0.000 1.162 416 A CA 1.546 53.316 52.037 -0.445 0.000 0.655 416 A CB -1.111 17.609 19.000 -0.466 0.000 0.805 416 A HN 0.298 nan 8.150 nan 0.000 0.461 417 P HA 0.097 nan 4.420 nan 0.000 0.267 417 P C 0.489 177.518 177.300 -0.451 0.000 1.289 417 P CA 0.647 63.455 63.100 -0.488 0.000 0.866 417 P CB 0.028 31.454 31.700 -0.456 0.000 1.309 418 T N -2.001 112.288 114.554 -0.442 0.000 2.898 418 T HA 0.099 4.460 4.350 0.018 0.000 0.301 418 T C 1.194 175.483 174.700 -0.685 0.000 1.049 418 T CA -0.570 61.236 62.100 -0.490 0.000 1.095 418 T CB 0.514 68.901 68.868 -0.802 0.000 0.976 418 T HN -0.209 nan 8.240 nan 0.000 0.539 419 L N 2.095 122.860 121.223 -0.764 0.000 1.990 419 L HA -0.069 4.282 4.340 0.018 0.000 0.213 419 L C 2.436 178.985 176.870 -0.535 0.000 1.072 419 L CA 1.948 56.246 54.840 -0.904 0.000 0.755 419 L CB -1.243 40.292 42.059 -0.874 0.000 0.889 419 L HN 0.946 nan 8.230 nan 0.000 0.432 420 W N -0.768 120.305 121.300 -0.378 0.000 2.388 420 W HA 0.019 4.690 4.660 0.018 0.000 0.294 420 W C 2.037 178.400 176.519 -0.260 0.000 1.212 420 W CA 0.960 58.116 57.345 -0.316 0.000 1.271 420 W CB -1.531 27.783 29.460 -0.244 0.000 1.126 420 W HN 0.343 nan 8.180 nan 0.000 0.535 421 A N 1.831 124.274 122.820 -0.628 0.000 1.929 421 A HA -0.108 4.222 4.320 0.018 0.000 0.216 421 A C 2.251 179.686 177.584 -0.248 0.000 1.176 421 A CA 1.586 53.391 52.037 -0.387 0.000 0.628 421 A CB -0.678 17.943 19.000 -0.632 0.000 0.816 421 A HN 0.328 nan 8.150 nan 0.000 0.444 422 R N -1.029 119.226 120.500 -0.409 0.000 2.075 422 R HA 0.107 4.458 4.340 0.018 0.000 0.226 422 R C 2.178 178.222 176.300 -0.427 0.000 1.114 422 R CA 1.525 57.381 56.100 -0.406 0.000 0.972 422 R CB -0.335 29.586 30.300 -0.631 0.000 0.869 422 R HN 0.472 nan 8.270 nan 0.000 0.437 423 M N -0.086 119.132 119.600 -0.635 0.000 2.236 423 M HA -0.006 4.484 4.480 0.018 0.000 0.266 423 M C 1.915 178.135 176.300 -0.133 0.000 1.070 423 M CA 1.515 56.497 55.300 -0.531 0.000 1.137 423 M CB 0.139 32.391 32.600 -0.581 0.000 1.378 423 M HN 0.120 nan 8.290 nan 0.000 0.426 424 I N -1.256 119.107 120.570 -0.345 0.000 2.962 424 I HA -0.106 4.075 4.170 0.018 0.000 0.246 424 I C 1.924 177.877 176.117 -0.274 0.000 1.091 424 I CA 0.068 60.916 61.300 -0.753 0.000 1.469 424 I CB -0.286 37.155 38.000 -0.932 0.000 1.324 424 I HN 0.078 nan 8.210 nan 0.000 0.461 425 L N 0.642 121.872 121.223 0.012 0.000 2.013 425 L HA -0.211 4.140 4.340 0.018 0.000 0.212 425 L C 2.520 179.715 176.870 0.542 0.000 1.073 425 L CA 2.164 57.217 54.840 0.355 0.000 0.753 425 L CB -0.813 41.479 42.059 0.389 0.000 0.890 425 L HN 0.245 nan 8.230 nan 0.000 0.432 426 M N -2.026 117.834 119.600 0.433 0.000 2.098 426 M HA -0.166 4.325 4.480 0.018 0.000 0.262 426 M C 2.131 178.891 176.300 0.765 0.000 1.072 426 M CA 1.883 57.529 55.300 0.575 0.000 1.133 426 M CB -0.686 32.074 32.600 0.267 0.000 1.344 426 M HN 0.218 nan 8.290 nan 0.000 0.414 427 T N -0.997 114.000 114.554 0.739 0.000 2.622 427 T HA -0.250 4.111 4.350 0.018 0.000 0.266 427 T C 1.667 176.684 174.700 0.528 0.000 1.047 427 T CA 2.082 64.608 62.100 0.709 0.000 1.159 427 T CB -0.675 68.692 68.868 0.831 0.000 0.863 427 T HN 0.477 nan 8.240 nan 0.000 0.422 428 H N 0.319 119.616 119.070 0.377 0.000 2.289 428 H HA -0.081 4.486 4.556 0.018 0.000 0.296 428 H C 1.873 177.071 175.328 -0.217 0.000 1.091 428 H CA 1.872 57.977 56.048 0.097 0.000 1.274 428 H CB -0.501 29.158 29.762 -0.171 0.000 1.364 428 H HN 0.390 nan 8.280 nan 0.000 0.490 429 F N -1.323 118.710 119.950 0.138 0.000 2.259 429 F HA -0.031 4.507 4.527 0.018 0.000 0.298 429 F C 1.911 177.667 175.800 -0.073 0.000 1.088 429 F CA 0.475 58.366 58.000 -0.181 0.000 1.358 429 F CB -0.267 38.382 39.000 -0.585 0.000 1.040 429 F HN 0.156 nan 8.300 nan 0.000 0.505 430 F N -0.276 119.814 119.950 0.235 0.000 2.259 430 F HA -0.160 4.378 4.527 0.018 0.000 0.298 430 F C 2.736 178.582 175.800 0.077 0.000 1.088 430 F CA 1.318 59.454 58.000 0.228 0.000 1.358 430 F CB -0.809 38.431 39.000 0.400 0.000 1.040 430 F HN -0.055 nan 8.300 nan 0.000 0.505 431 S N 0.320 116.113 115.700 0.156 0.000 2.355 431 S HA -0.145 4.336 4.470 0.018 0.000 0.222 431 S C 2.167 176.720 174.600 -0.078 0.000 1.031 431 S CA 1.202 59.408 58.200 0.011 0.000 0.993 431 S CB -0.403 62.781 63.200 -0.027 0.000 0.859 431 S HN 0.184 nan 8.310 nan 0.000 0.453 432 I N 1.293 121.751 120.570 -0.187 0.000 2.090 432 I HA -0.111 4.069 4.170 0.018 0.000 0.236 432 I C 2.404 178.457 176.117 -0.105 0.000 1.064 432 I CA 1.170 62.341 61.300 -0.213 0.000 1.324 432 I CB -1.483 36.299 38.000 -0.363 0.000 1.044 432 I HN 0.330 nan 8.210 nan 0.000 0.399 433 L N -0.004 121.165 121.223 -0.091 0.000 2.189 433 L HA -0.218 4.133 4.340 0.018 0.000 0.214 433 L C 2.342 179.185 176.870 -0.044 0.000 1.097 433 L CA 1.272 56.074 54.840 -0.063 0.000 0.764 433 L CB -0.995 40.994 42.059 -0.116 0.000 0.900 433 L HN 0.217 nan 8.230 nan 0.000 0.436 434 L N -0.196 121.009 121.223 -0.030 0.000 2.023 434 L HA -0.003 4.348 4.340 0.018 0.000 0.205 434 L C 2.287 179.153 176.870 -0.006 0.000 1.073 434 L CA 1.909 56.753 54.840 0.005 0.000 0.745 434 L CB -1.169 40.915 42.059 0.041 0.000 0.900 434 L HN 0.198 nan 8.230 nan 0.000 0.435 435 A N -1.451 121.355 122.820 -0.023 0.000 2.263 435 A HA -0.083 4.248 4.320 0.018 0.000 0.205 435 A C 1.528 179.100 177.584 -0.020 0.000 1.226 435 A CA 0.847 52.869 52.037 -0.026 0.000 0.810 435 A CB -0.526 18.447 19.000 -0.044 0.000 0.784 435 A HN 0.717 nan 8.150 nan 0.000 0.486 436 Q N -1.313 118.480 119.800 -0.012 0.000 2.064 436 Q HA 0.065 4.416 4.340 0.018 0.000 0.213 436 Q C -0.429 175.577 176.000 0.011 0.000 0.779 436 Q CA -0.179 55.623 55.803 -0.001 0.000 1.032 436 Q CB 0.683 29.422 28.738 0.001 0.000 1.203 436 Q HN 0.572 nan 8.270 nan 0.000 0.457 437 E N -0.029 120.177 120.200 0.010 0.000 3.313 437 E HA -0.272 4.089 4.350 0.018 0.000 0.283 437 E C 0.493 177.108 176.600 0.024 0.000 0.941 437 E CA 0.986 57.397 56.400 0.018 0.000 0.907 437 E CB -0.885 28.827 29.700 0.019 0.000 1.458 437 E HN 0.482 nan 8.360 nan 0.000 0.463 438 Q N -0.106 119.708 119.800 0.022 0.000 2.466 438 Q HA 0.048 4.399 4.340 0.018 0.000 0.210 438 Q C 1.954 177.970 176.000 0.026 0.000 0.961 438 Q CA 0.074 55.898 55.803 0.036 0.000 0.953 438 Q CB -0.008 28.759 28.738 0.049 0.000 1.011 438 Q HN 0.259 nan 8.270 nan 0.000 0.516 439 L N 1.918 123.145 121.223 0.007 0.000 2.081 439 L HA -0.214 4.137 4.340 0.018 0.000 0.212 439 L C 1.999 178.884 176.870 0.024 0.000 1.080 439 L CA 2.095 56.928 54.840 -0.013 0.000 0.754 439 L CB -0.317 41.751 42.059 0.015 0.000 0.893 439 L HN 0.391 nan 8.230 nan 0.000 0.433 440 E N -1.261 118.965 120.200 0.043 0.000 2.481 440 E HA -0.024 4.337 4.350 0.018 0.000 0.198 440 E C 0.663 177.298 176.600 0.058 0.000 1.027 440 E CA -0.293 56.140 56.400 0.054 0.000 0.900 440 E CB -0.015 29.717 29.700 0.053 0.000 0.993 440 E HN 0.140 nan 8.360 nan 0.000 0.482 441 K N 2.306 122.742 120.400 0.060 0.000 2.349 441 K HA 0.268 4.599 4.320 0.018 0.000 0.289 441 K C -0.416 176.230 176.600 0.077 0.000 1.064 441 K CA -0.067 56.261 56.287 0.069 0.000 0.947 441 K CB 0.845 33.390 32.500 0.076 0.000 1.007 441 K HN 0.170 nan 8.250 nan 0.000 0.478 442 A N 5.063 127.928 122.820 0.074 0.000 2.462 442 A HA 0.447 4.778 4.320 0.018 0.000 0.243 442 A C -0.607 177.019 177.584 0.070 0.000 1.076 442 A CA -0.238 51.842 52.037 0.072 0.000 0.773 442 A CB -0.034 19.009 19.000 0.073 0.000 1.010 442 A HN 0.753 nan 8.150 nan 0.000 0.493 443 L N 1.145 122.394 121.223 0.043 0.000 2.333 443 L HA 0.458 4.809 4.340 0.018 0.000 0.263 443 L C -0.969 175.887 176.870 -0.023 0.000 1.014 443 L CA -1.021 53.826 54.840 0.010 0.000 0.820 443 L CB 2.181 44.222 42.059 -0.029 0.000 1.352 443 L HN 0.548 nan 8.230 nan 0.000 0.421 444 D N 0.677 121.062 120.400 -0.026 0.000 2.168 444 D HA 0.569 5.220 4.640 0.018 0.000 0.246 444 D C -0.676 175.557 176.300 -0.113 0.000 1.050 444 D CA -0.092 53.893 54.000 -0.025 0.000 0.857 444 D CB 1.759 42.593 40.800 0.056 0.000 1.169 444 D HN 0.625 nan 8.370 nan 0.000 0.453 445 C N 0.723 119.952 119.300 -0.118 0.000 3.318 445 C HA 0.836 5.306 4.460 0.018 0.000 0.329 445 C C -1.198 173.733 174.990 -0.098 0.000 1.449 445 C CA -0.935 57.990 59.018 -0.155 0.000 1.397 445 C CB 1.350 28.955 27.740 -0.224 0.000 1.810 445 C HN 0.662 nan 8.230 nan 0.000 0.449 446 Q N 0.754 120.504 119.800 -0.084 0.000 2.375 446 Q HA 0.831 5.182 4.340 0.018 0.000 0.271 446 Q C -1.818 174.165 176.000 -0.028 0.000 1.074 446 Q CA -0.530 55.236 55.803 -0.062 0.000 0.808 446 Q CB 1.891 30.596 28.738 -0.055 0.000 1.327 446 Q HN 0.611 nan 8.270 nan 0.000 0.441 447 I N 2.339 122.924 120.570 0.024 0.000 2.406 447 I HA 0.249 4.430 4.170 0.018 0.000 0.290 447 I C -0.632 175.530 176.117 0.076 0.000 0.999 447 I CA -0.471 60.787 61.300 -0.070 0.000 1.124 447 I CB 0.792 38.592 38.000 -0.333 0.000 1.289 447 I HN 0.709 nan 8.210 nan 0.000 0.441 448 Y N 5.736 126.118 120.300 0.136 0.000 3.054 448 Y HA -0.283 4.278 4.550 0.018 0.000 0.210 448 Y C 1.676 177.559 175.900 -0.029 0.000 1.212 448 Y CA 0.310 58.474 58.100 0.108 0.000 1.118 448 Y CB -1.242 37.315 38.460 0.161 0.000 1.292 448 Y HN 1.015 nan 8.280 nan 0.000 0.533 449 G N -1.484 107.408 108.800 0.154 0.000 2.234 449 G HA2 -0.201 3.770 3.960 0.018 0.000 0.260 449 G HA3 -0.201 3.770 3.960 0.018 0.000 0.260 449 G C 0.162 175.088 174.900 0.044 0.000 0.987 449 G CA -0.001 45.147 45.100 0.079 0.000 0.625 449 G HN 1.404 nan 8.290 nan 0.000 0.532 450 A N -0.441 122.381 122.820 0.004 0.000 2.301 450 A HA 0.623 4.954 4.320 0.018 0.000 0.312 450 A C 0.696 177.996 177.584 -0.475 0.000 1.182 450 A CA 0.353 52.246 52.037 -0.240 0.000 0.826 450 A CB 0.924 19.727 19.000 -0.329 0.000 1.134 450 A HN 1.535 nan 8.150 nan 0.000 0.501 451 C N 3.631 122.679 119.300 -0.420 0.000 2.566 451 C HA 0.566 5.036 4.460 0.018 0.000 0.393 451 C C -0.574 174.004 174.990 -0.686 0.000 1.309 451 C CA -0.141 58.672 59.018 -0.342 0.000 1.801 451 C CB -2.063 25.654 27.740 -0.037 0.000 2.493 451 C HN 0.638 nan 8.230 nan 0.000 0.575 452 Y N 3.141 123.257 120.300 -0.305 0.000 2.509 452 Y HA 0.457 5.017 4.550 0.018 0.000 0.341 452 Y C 0.528 176.283 175.900 -0.242 0.000 1.038 452 Y CA -0.366 57.507 58.100 -0.378 0.000 1.089 452 Y CB 1.754 39.904 38.460 -0.518 0.000 1.241 452 Y HN 0.560 nan 8.280 nan 0.000 0.468 453 S N 4.064 119.746 115.700 -0.030 0.000 2.601 453 S HA 0.572 5.053 4.470 0.018 0.000 0.312 453 S C -1.020 173.615 174.600 0.059 0.000 1.107 453 S CA -0.578 57.635 58.200 0.022 0.000 1.129 453 S CB -0.473 62.758 63.200 0.051 0.000 0.982 453 S HN 0.428 nan 8.310 nan 0.000 0.469 454 I N 3.223 123.821 120.570 0.048 0.000 2.607 454 I HA 0.482 4.663 4.170 0.018 0.000 0.305 454 I C 0.379 176.531 176.117 0.059 0.000 0.995 454 I CA -0.757 60.586 61.300 0.071 0.000 1.148 454 I CB 1.710 39.747 38.000 0.062 0.000 1.323 454 I HN 0.581 nan 8.210 nan 0.000 0.461 455 E N 5.005 125.253 120.200 0.080 0.000 2.133 455 E HA 0.256 4.617 4.350 0.018 0.000 0.274 455 E C -1.785 174.877 176.600 0.104 0.000 0.930 455 E CA -1.561 54.888 56.400 0.081 0.000 0.770 455 E CB 1.941 31.689 29.700 0.080 0.000 1.104 455 E HN 0.283 nan 8.360 nan 0.000 0.403 456 P HA -0.245 nan 4.420 nan 0.000 0.217 456 P C 1.043 178.487 177.300 0.241 0.000 1.158 456 P CA 1.333 64.513 63.100 0.132 0.000 0.887 456 P CB 0.208 31.902 31.700 -0.011 0.000 0.792 457 L N -1.038 120.297 121.223 0.187 0.000 2.261 457 L HA -0.176 4.175 4.340 0.018 0.000 0.216 457 L C 1.386 178.366 176.870 0.182 0.000 1.114 457 L CA 1.238 56.214 54.840 0.227 0.000 0.777 457 L CB -0.722 41.428 42.059 0.150 0.000 0.910 457 L HN 0.029 nan 8.230 nan 0.000 0.440 458 D N -0.655 119.833 120.400 0.146 0.000 2.340 458 D HA -0.026 4.624 4.640 0.018 0.000 0.220 458 D C 2.112 178.479 176.300 0.113 0.000 1.039 458 D CA 0.134 54.191 54.000 0.096 0.000 0.866 458 D CB 0.388 41.228 40.800 0.068 0.000 0.913 458 D HN 0.136 nan 8.370 nan 0.000 0.523 459 L N 1.177 122.517 121.223 0.195 0.000 2.043 459 L HA -0.134 4.217 4.340 0.018 0.000 0.212 459 L C -0.505 176.465 176.870 0.167 0.000 1.075 459 L CA 1.937 56.903 54.840 0.209 0.000 0.752 459 L CB -2.104 40.149 42.059 0.324 0.000 0.891 459 L HN 0.050 nan 8.230 nan 0.000 0.432 460 P HA -0.186 nan 4.420 nan 0.000 0.215 460 P C 1.665 178.977 177.300 0.021 0.000 1.157 460 P CA 1.330 64.423 63.100 -0.012 0.000 0.868 460 P CB 0.070 31.602 31.700 -0.280 0.000 0.788 461 Q N -0.933 118.838 119.800 -0.048 0.000 2.079 461 Q HA -0.082 4.269 4.340 0.018 0.000 0.200 461 Q C 2.205 178.187 176.000 -0.031 0.000 0.974 461 Q CA 1.205 56.974 55.803 -0.056 0.000 0.840 461 Q CB -0.853 27.837 28.738 -0.080 0.000 0.898 461 Q HN 0.242 nan 8.270 nan 0.000 0.430 462 I N 0.247 120.802 120.570 -0.024 0.000 2.127 462 I HA -0.306 3.875 4.170 0.018 0.000 0.241 462 I C 2.077 178.201 176.117 0.011 0.000 1.075 462 I CA 1.324 62.581 61.300 -0.072 0.000 1.334 462 I CB -0.335 37.666 38.000 0.001 0.000 1.040 462 I HN 0.208 nan 8.210 nan 0.000 0.405 463 I N 0.455 121.097 120.570 0.121 0.000 2.226 463 I HA -0.300 3.881 4.170 0.018 0.000 0.245 463 I C 2.646 178.818 176.117 0.092 0.000 1.100 463 I CA 1.458 62.844 61.300 0.144 0.000 1.374 463 I CB -0.389 37.675 38.000 0.105 0.000 1.057 463 I HN 0.313 nan 8.210 nan 0.000 0.413 464 E N 1.110 121.422 120.200 0.187 0.000 2.038 464 E HA -0.257 4.104 4.350 0.018 0.000 0.195 464 E C 2.451 179.069 176.600 0.031 0.000 1.000 464 E CA 1.191 57.690 56.400 0.165 0.000 0.803 464 E CB 0.038 29.844 29.700 0.177 0.000 0.750 464 E HN 0.228 nan 8.360 nan 0.000 0.448 465 R N 0.219 120.703 120.500 -0.025 0.000 2.091 465 R HA -0.120 4.231 4.340 0.018 0.000 0.238 465 R C 2.480 178.709 176.300 -0.118 0.000 1.136 465 R CA 1.116 57.165 56.100 -0.086 0.000 0.959 465 R CB -0.514 29.695 30.300 -0.152 0.000 0.856 465 R HN 0.386 nan 8.270 nan 0.000 0.437 466 L N -0.890 120.245 121.223 -0.147 0.000 2.179 466 L HA -0.087 4.263 4.340 0.018 0.000 0.208 466 L C 1.688 178.243 176.870 -0.524 0.000 1.096 466 L CA 1.124 55.776 54.840 -0.314 0.000 0.779 466 L CB -0.358 41.502 42.059 -0.330 0.000 0.922 466 L HN 0.303 nan 8.230 nan 0.000 0.443 467 H N -0.936 118.057 119.070 -0.128 0.000 3.255 467 H HA 0.262 4.829 4.556 0.018 0.000 0.256 467 H C 0.773 176.024 175.328 -0.128 0.000 1.049 467 H CA 0.658 56.618 56.048 -0.146 0.000 1.202 467 H CB 1.155 30.793 29.762 -0.207 0.000 1.497 467 H HN 0.251 nan 8.280 nan 0.000 0.503 468 G N 1.864 110.666 108.800 0.002 0.000 2.981 468 G HA2 -0.232 3.739 3.960 0.018 0.000 0.686 468 G HA3 -0.232 3.739 3.960 0.018 0.000 0.686 468 G C 0.608 175.511 174.900 0.004 0.000 1.068 468 G CA -0.116 44.992 45.100 0.013 0.000 0.806 468 G HN 0.157 nan 8.290 nan 0.000 0.568 469 L N 1.818 123.109 121.223 0.114 0.000 2.356 469 L HA -0.305 4.046 4.340 0.018 0.000 0.219 469 L C 3.151 180.095 176.870 0.124 0.000 1.095 469 L CA 3.197 58.188 54.840 0.251 0.000 0.784 469 L CB -0.769 41.460 42.059 0.284 0.000 0.890 469 L HN 1.260 nan 8.230 nan 0.000 0.441 470 S N -1.188 114.518 115.700 0.010 0.000 2.442 470 S HA -0.159 4.322 4.470 0.018 0.000 0.236 470 S C 2.131 176.649 174.600 -0.135 0.000 1.007 470 S CA 0.742 58.921 58.200 -0.035 0.000 0.965 470 S CB -0.610 62.557 63.200 -0.056 0.000 0.773 470 S HN 0.424 nan 8.310 nan 0.000 0.504 471 A N 0.969 123.614 122.820 -0.292 0.000 2.019 471 A HA 0.159 4.490 4.320 0.018 0.000 0.219 471 A C 1.589 178.903 177.584 -0.450 0.000 1.164 471 A CA 0.964 52.698 52.037 -0.504 0.000 0.644 471 A CB -0.882 17.651 19.000 -0.778 0.000 0.805 471 A HN 0.657 nan 8.150 nan 0.000 0.449 472 F N -0.307 119.653 119.950 0.015 0.000 2.732 472 F HA 0.119 4.657 4.527 0.018 0.000 0.303 472 F C 1.752 177.599 175.800 0.079 0.000 1.110 472 F CA 0.799 58.839 58.000 0.066 0.000 1.355 472 F CB 0.402 39.483 39.000 0.135 0.000 1.081 472 F HN 0.272 nan 8.300 nan 0.000 0.565 473 T N -3.037 111.614 114.554 0.162 0.000 3.262 473 T HA 0.319 4.680 4.350 0.018 0.000 0.300 473 T C 0.164 174.932 174.700 0.114 0.000 0.959 473 T CA -0.155 62.039 62.100 0.156 0.000 0.936 473 T CB -0.560 68.393 68.868 0.143 0.000 1.169 473 T HN -0.045 nan 8.240 nan 0.000 0.532 474 L N 2.533 123.726 121.223 -0.050 0.000 2.439 474 L HA 0.413 4.763 4.340 0.018 0.000 0.269 474 L C 1.468 178.200 176.870 -0.230 0.000 1.179 474 L CA 0.004 54.664 54.840 -0.300 0.000 0.828 474 L CB 0.494 42.203 42.059 -0.582 0.000 1.106 474 L HN 0.600 nan 8.230 nan 0.000 0.467 475 H N -2.592 116.282 119.070 -0.327 0.000 3.412 475 H HA 0.176 4.743 4.556 0.018 0.000 0.233 475 H C 0.274 175.530 175.328 -0.121 0.000 0.953 475 H CA -0.272 55.683 56.048 -0.155 0.000 1.049 475 H CB 0.275 30.033 29.762 -0.007 0.000 1.406 475 H HN 0.357 nan 8.280 nan 0.000 0.557 476 S N 1.977 117.486 115.700 -0.319 0.000 2.921 476 S HA 0.240 4.720 4.470 0.018 0.000 0.244 476 S C -1.003 173.554 174.600 -0.071 0.000 1.291 476 S CA -0.644 57.514 58.200 -0.070 0.000 1.010 476 S CB -0.770 62.350 63.200 -0.133 0.000 1.255 476 S HN 0.225 nan 8.310 nan 0.000 0.492 477 Y N 2.275 122.587 120.300 0.020 0.000 2.511 477 Y HA 0.082 4.643 4.550 0.018 0.000 0.347 477 Y C 1.540 177.479 175.900 0.065 0.000 1.257 477 Y CA -0.028 58.098 58.100 0.043 0.000 1.469 477 Y CB 0.365 38.843 38.460 0.031 0.000 1.353 477 Y HN 0.524 nan 8.280 nan 0.000 0.617 478 S N 1.877 117.721 115.700 0.239 0.000 2.576 478 S HA 0.087 4.568 4.470 0.018 0.000 0.272 478 S C -2.009 172.668 174.600 0.128 0.000 1.352 478 S CA -1.029 57.257 58.200 0.142 0.000 1.021 478 S CB 1.114 64.377 63.200 0.105 0.000 0.887 478 S HN 0.460 nan 8.310 nan 0.000 0.542 479 P HA 0.088 nan 4.420 nan 0.000 0.217 479 P C 1.743 179.078 177.300 0.059 0.000 1.151 479 P CA 1.343 64.484 63.100 0.068 0.000 0.828 479 P CB -0.432 31.298 31.700 0.050 0.000 0.788 480 G N 0.378 109.210 108.800 0.053 0.000 2.459 480 G HA2 -0.300 3.671 3.960 0.018 0.000 0.217 480 G HA3 -0.300 3.671 3.960 0.018 0.000 0.217 480 G C 1.668 176.596 174.900 0.046 0.000 1.183 480 G CA 1.002 46.126 45.100 0.039 0.000 0.776 480 G HN 0.248 nan 8.290 nan 0.000 0.552 481 E N 0.505 120.752 120.200 0.077 0.000 2.110 481 E HA -0.073 4.288 4.350 0.018 0.000 0.193 481 E C 2.424 179.066 176.600 0.070 0.000 0.988 481 E CA 0.840 57.299 56.400 0.099 0.000 0.804 481 E CB -0.352 29.468 29.700 0.200 0.000 0.745 481 E HN 0.534 nan 8.360 nan 0.000 0.458 482 I N 0.476 121.090 120.570 0.074 0.000 2.252 482 I HA -0.262 3.919 4.170 0.018 0.000 0.245 482 I C 1.884 178.015 176.117 0.023 0.000 1.102 482 I CA 1.381 62.706 61.300 0.043 0.000 1.385 482 I CB -0.398 37.641 38.000 0.065 0.000 1.064 482 I HN 0.220 nan 8.210 nan 0.000 0.414 483 N N 0.443 119.159 118.700 0.026 0.000 2.188 483 N HA -0.193 4.558 4.740 0.018 0.000 0.184 483 N C 1.965 177.474 175.510 -0.002 0.000 1.018 483 N CA 0.617 53.675 53.050 0.014 0.000 0.858 483 N CB -0.135 38.362 38.487 0.016 0.000 0.989 483 N HN 0.259 nan 8.380 nan 0.000 0.426 484 R N 1.442 121.938 120.500 -0.007 0.000 2.080 484 R HA -0.121 4.230 4.340 0.018 0.000 0.236 484 R C 1.992 178.255 176.300 -0.060 0.000 1.137 484 R CA 1.286 57.365 56.100 -0.035 0.000 0.943 484 R CB -0.437 29.838 30.300 -0.042 0.000 0.846 484 R HN -0.011 nan 8.270 nan 0.000 0.431 485 V N 1.075 120.956 119.914 -0.054 0.000 2.255 485 V HA -0.270 3.861 4.120 0.018 0.000 0.247 485 V C 2.508 178.572 176.094 -0.051 0.000 1.051 485 V CA 2.098 64.352 62.300 -0.075 0.000 1.018 485 V CB -0.913 30.887 31.823 -0.038 0.000 0.641 485 V HN 0.625 nan 8.190 nan 0.000 0.445 486 A N -0.263 122.545 122.820 -0.020 0.000 1.902 486 A HA -0.247 4.084 4.320 0.018 0.000 0.217 486 A C 2.592 180.175 177.584 -0.001 0.000 1.181 486 A CA 2.360 54.397 52.037 0.000 0.000 0.623 486 A CB -0.858 18.151 19.000 0.014 0.000 0.818 486 A HN 0.581 nan 8.150 nan 0.000 0.443 487 S N -0.958 114.737 115.700 -0.008 0.000 2.368 487 S HA -0.232 4.249 4.470 0.018 0.000 0.225 487 S C 2.110 176.702 174.600 -0.013 0.000 1.030 487 S CA 1.748 59.946 58.200 -0.005 0.000 0.999 487 S CB -1.186 62.009 63.200 -0.008 0.000 0.844 487 S HN 0.806 nan 8.310 nan 0.000 0.459 488 C N 1.567 120.842 119.300 -0.042 0.000 2.413 488 C HA 0.027 4.498 4.460 0.018 0.000 0.276 488 C C 2.603 177.569 174.990 -0.040 0.000 1.236 488 C CA 1.111 60.093 59.018 -0.059 0.000 1.735 488 C CB -1.787 25.877 27.740 -0.126 0.000 2.031 488 C HN 0.720 nan 8.230 nan 0.000 0.474 489 L N 0.366 121.568 121.223 -0.035 0.000 2.083 489 L HA -0.119 4.232 4.340 0.018 0.000 0.209 489 L C 3.104 179.972 176.870 -0.004 0.000 1.083 489 L CA 1.437 56.270 54.840 -0.011 0.000 0.752 489 L CB -1.002 41.074 42.059 0.028 0.000 0.899 489 L HN 0.343 nan 8.230 nan 0.000 0.433 490 R N 0.673 121.182 120.500 0.015 0.000 2.083 490 R HA -0.179 4.172 4.340 0.018 0.000 0.237 490 R C 2.303 178.648 176.300 0.074 0.000 1.137 490 R CA 1.415 57.540 56.100 0.040 0.000 0.951 490 R CB -0.446 29.880 30.300 0.043 0.000 0.851 490 R HN 0.362 nan 8.270 nan 0.000 0.434 491 K N 0.980 121.419 120.400 0.065 0.000 2.009 491 K HA -0.133 4.198 4.320 0.018 0.000 0.210 491 K C 2.108 178.818 176.600 0.184 0.000 1.049 491 K CA 1.410 57.765 56.287 0.113 0.000 0.929 491 K CB -0.160 32.375 32.500 0.059 0.000 0.714 491 K HN 0.149 nan 8.250 nan 0.000 0.440 492 L N -0.524 120.722 121.223 0.039 0.000 2.395 492 L HA 0.072 4.423 4.340 0.018 0.000 0.218 492 L C 1.136 177.743 176.870 -0.439 0.000 1.130 492 L CA 0.633 55.462 54.840 -0.019 0.000 0.826 492 L CB -0.114 41.931 42.059 -0.024 0.000 0.941 492 L HN 0.628 nan 8.230 nan 0.000 0.451 493 G N 0.600 109.070 108.800 -0.550 0.000 2.203 493 G HA2 -0.200 3.771 3.960 0.018 0.000 0.231 493 G HA3 -0.200 3.771 3.960 0.018 0.000 0.231 493 G C -0.102 174.639 174.900 -0.265 0.000 1.058 493 G CA -0.154 44.480 45.100 -0.777 0.000 0.781 493 G HN 0.056 nan 8.290 nan 0.000 0.496 494 V N 1.602 121.460 119.914 -0.094 0.000 2.567 494 V HA 0.523 4.654 4.120 0.018 0.000 0.289 494 V C -1.109 175.072 176.094 0.145 0.000 1.049 494 V CA -1.431 60.915 62.300 0.077 0.000 0.969 494 V CB 1.557 33.439 31.823 0.098 0.000 0.995 494 V HN 0.253 nan 8.190 nan 0.000 0.471 495 P HA 0.240 nan 4.420 nan 0.000 0.272 495 P C -2.744 174.694 177.300 0.231 0.000 1.230 495 P CA -1.588 61.575 63.100 0.105 0.000 0.788 495 P CB -0.267 31.357 31.700 -0.126 0.000 0.949 496 P HA 0.104 nan 4.420 nan 0.000 0.269 496 P C 1.260 178.696 177.300 0.226 0.000 1.215 496 P CA -0.016 63.166 63.100 0.136 0.000 0.780 496 P CB 0.284 32.018 31.700 0.056 0.000 0.898 497 L N 0.888 122.245 121.223 0.223 0.000 2.051 497 L HA -0.257 4.094 4.340 0.018 0.000 0.214 497 L C 2.666 179.639 176.870 0.171 0.000 1.076 497 L CA 1.623 56.617 54.840 0.258 0.000 0.758 497 L CB -0.693 41.432 42.059 0.110 0.000 0.890 497 L HN 0.521 nan 8.230 nan 0.000 0.433 498 R N 0.082 120.602 120.500 0.033 0.000 2.119 498 R HA -0.215 4.136 4.340 0.018 0.000 0.246 498 R C 2.022 178.058 176.300 -0.440 0.000 1.146 498 R CA 2.444 58.456 56.100 -0.146 0.000 0.962 498 R CB -0.624 29.625 30.300 -0.085 0.000 0.863 498 R HN 0.339 nan 8.270 nan 0.000 0.442 499 T N -0.478 113.911 114.554 -0.276 0.000 2.857 499 T HA -0.118 4.243 4.350 0.018 0.000 0.266 499 T C 1.345 175.845 174.700 -0.332 0.000 1.048 499 T CA 1.511 63.398 62.100 -0.354 0.000 1.139 499 T CB -0.314 68.338 68.868 -0.359 0.000 0.874 499 T HN 0.467 nan 8.240 nan 0.000 0.455 500 W N 1.681 122.987 121.300 0.010 0.000 2.363 500 W HA 0.043 4.714 4.660 0.018 0.000 0.296 500 W C 2.694 179.359 176.519 0.243 0.000 1.212 500 W CA 0.480 57.907 57.345 0.136 0.000 1.260 500 W CB -0.194 29.352 29.460 0.144 0.000 1.131 500 W HN 0.104 nan 8.180 nan 0.000 0.530 501 R N -0.428 120.278 120.500 0.343 0.000 2.081 501 R HA -0.177 4.174 4.340 0.018 0.000 0.235 501 R C 2.070 178.495 176.300 0.208 0.000 1.131 501 R CA 1.766 58.085 56.100 0.366 0.000 0.960 501 R CB -0.522 29.940 30.300 0.271 0.000 0.856 501 R HN 0.206 nan 8.270 nan 0.000 0.436 502 H N 0.385 119.508 119.070 0.087 0.000 2.290 502 H HA -0.081 4.486 4.556 0.018 0.000 0.298 502 H C 2.183 177.494 175.328 -0.028 0.000 1.087 502 H CA 1.736 57.784 56.048 0.000 0.000 1.291 502 H CB -0.362 29.380 29.762 -0.035 0.000 1.369 502 H HN 0.226 nan 8.280 nan 0.000 0.492 503 R N 0.412 120.968 120.500 0.093 0.000 2.096 503 R HA -0.038 4.312 4.340 0.018 0.000 0.235 503 R C 2.521 178.838 176.300 0.027 0.000 1.127 503 R CA 1.030 57.143 56.100 0.021 0.000 0.968 503 R CB -0.268 30.002 30.300 -0.050 0.000 0.861 503 R HN 0.275 nan 8.270 nan 0.000 0.440 504 A N 1.330 124.215 122.820 0.108 0.000 1.877 504 A HA -0.153 4.178 4.320 0.018 0.000 0.216 504 A C 2.067 179.503 177.584 -0.246 0.000 1.186 504 A CA 1.079 53.087 52.037 -0.048 0.000 0.620 504 A CB -0.398 18.625 19.000 0.039 0.000 0.822 504 A HN 0.164 nan 8.150 nan 0.000 0.443 505 R N -0.532 119.879 120.500 -0.149 0.000 2.117 505 R HA -0.154 4.197 4.340 0.018 0.000 0.243 505 R C 2.597 178.803 176.300 -0.157 0.000 1.143 505 R CA 1.679 57.687 56.100 -0.154 0.000 0.968 505 R CB -0.433 29.828 30.300 -0.065 0.000 0.863 505 R HN 0.598 nan 8.270 nan 0.000 0.444 506 S N -0.112 115.513 115.700 -0.125 0.000 2.377 506 S HA -0.053 4.428 4.470 0.018 0.000 0.223 506 S C 2.005 176.512 174.600 -0.154 0.000 1.030 506 S CA 0.884 59.014 58.200 -0.116 0.000 0.970 506 S CB 0.040 63.192 63.200 -0.081 0.000 0.830 506 S HN 0.105 nan 8.310 nan 0.000 0.473 507 V N 2.606 122.390 119.914 -0.216 0.000 2.427 507 V HA -0.105 4.025 4.120 0.018 0.000 0.248 507 V C 2.659 178.553 176.094 -0.334 0.000 1.051 507 V CA 2.096 64.244 62.300 -0.253 0.000 1.048 507 V CB -0.863 30.773 31.823 -0.311 0.000 0.666 507 V HN 0.502 nan 8.190 nan 0.000 0.456 508 R N 0.659 120.865 120.500 -0.490 0.000 2.080 508 R HA -0.200 4.151 4.340 0.018 0.000 0.236 508 R C 2.358 178.562 176.300 -0.160 0.000 1.137 508 R CA 1.889 57.768 56.100 -0.368 0.000 0.943 508 R CB -0.610 29.498 30.300 -0.320 0.000 0.846 508 R HN 0.434 nan 8.270 nan 0.000 0.431 509 A N 1.710 124.445 122.820 -0.142 0.000 1.869 509 A HA -0.266 4.064 4.320 0.018 0.000 0.218 509 A C 2.044 179.593 177.584 -0.059 0.000 1.203 509 A CA 2.253 54.238 52.037 -0.086 0.000 0.638 509 A CB -0.626 18.325 19.000 -0.080 0.000 0.831 509 A HN 0.492 nan 8.150 nan 0.000 0.450 510 K N -0.516 119.847 120.400 -0.062 0.000 2.103 510 K HA -0.096 4.235 4.320 0.018 0.000 0.207 510 K C 1.871 178.471 176.600 0.001 0.000 1.048 510 K CA 1.464 57.733 56.287 -0.029 0.000 0.930 510 K CB -0.452 32.030 32.500 -0.030 0.000 0.716 510 K HN 0.493 nan 8.250 nan 0.000 0.444 511 L N 0.853 122.079 121.223 0.005 0.000 2.093 511 L HA -0.142 4.209 4.340 0.018 0.000 0.208 511 L C 2.301 179.203 176.870 0.053 0.000 1.085 511 L CA 0.922 55.803 54.840 0.068 0.000 0.755 511 L CB -0.367 41.764 42.059 0.119 0.000 0.904 511 L HN 0.114 nan 8.230 nan 0.000 0.435 512 L N -1.275 119.960 121.223 0.020 0.000 2.141 512 L HA -0.167 4.184 4.340 0.018 0.000 0.209 512 L C 2.659 179.536 176.870 0.012 0.000 1.094 512 L CA 0.739 55.588 54.840 0.014 0.000 0.763 512 L CB -0.452 41.601 42.059 -0.009 0.000 0.908 512 L HN 0.175 nan 8.230 nan 0.000 0.437 513 S N -0.559 115.144 115.700 0.005 0.000 2.356 513 S HA -0.205 4.276 4.470 0.018 0.000 0.223 513 S C 1.861 176.470 174.600 0.015 0.000 1.032 513 S CA 1.162 59.365 58.200 0.004 0.000 1.005 513 S CB -0.175 63.024 63.200 -0.002 0.000 0.867 513 S HN 0.467 nan 8.310 nan 0.000 0.449 514 Q N 0.551 120.367 119.800 0.027 0.000 2.437 514 Q HA 0.119 4.470 4.340 0.018 0.000 0.210 514 Q C 1.302 177.326 176.000 0.039 0.000 0.972 514 Q CA 0.379 56.203 55.803 0.035 0.000 0.903 514 Q CB -0.365 28.403 28.738 0.049 0.000 0.967 514 Q HN 0.575 nan 8.270 nan 0.000 0.486 515 G N 0.108 108.931 108.800 0.038 0.000 2.740 515 G HA2 -0.193 3.778 3.960 0.018 0.000 0.250 515 G HA3 -0.193 3.778 3.960 0.018 0.000 0.250 515 G C 0.455 175.385 174.900 0.050 0.000 1.358 515 G CA -0.099 45.024 45.100 0.038 0.000 0.897 515 G HN 0.736 nan 8.290 nan 0.000 0.567 516 G N -1.077 107.750 108.800 0.045 0.000 2.574 516 G HA2 -0.242 3.729 3.960 0.018 0.000 0.282 516 G HA3 -0.242 3.729 3.960 0.018 0.000 0.282 516 G C 1.178 176.116 174.900 0.064 0.000 1.257 516 G CA 1.332 46.462 45.100 0.049 0.000 0.956 516 G HN 1.404 nan 8.290 nan 0.000 0.560 517 R N 0.122 120.662 120.500 0.068 0.000 2.091 517 R HA -0.022 4.328 4.340 0.018 0.000 0.238 517 R C 3.258 179.633 176.300 0.125 0.000 1.136 517 R CA 2.129 58.279 56.100 0.082 0.000 0.959 517 R CB -0.733 29.616 30.300 0.081 0.000 0.856 517 R HN 0.756 nan 8.270 nan 0.000 0.437 518 A N 1.496 124.397 122.820 0.135 0.000 1.873 518 A HA -0.213 4.118 4.320 0.018 0.000 0.218 518 A C 2.419 180.104 177.584 0.168 0.000 1.193 518 A CA 2.037 54.183 52.037 0.182 0.000 0.629 518 A CB -0.778 18.307 19.000 0.141 0.000 0.826 518 A HN 0.428 nan 8.150 nan 0.000 0.447 519 A N -1.488 121.400 122.820 0.114 0.000 1.933 519 A HA -0.073 4.258 4.320 0.018 0.000 0.218 519 A C 2.262 179.911 177.584 0.107 0.000 1.175 519 A CA 2.245 54.338 52.037 0.092 0.000 0.628 519 A CB -1.184 17.853 19.000 0.062 0.000 0.814 519 A HN 0.448 nan 8.150 nan 0.000 0.444 520 T N -1.102 113.523 114.554 0.117 0.000 2.867 520 T HA -0.145 4.216 4.350 0.018 0.000 0.268 520 T C 1.844 176.648 174.700 0.174 0.000 1.057 520 T CA 1.365 63.559 62.100 0.156 0.000 1.136 520 T CB -0.587 68.331 68.868 0.082 0.000 0.874 520 T HN 0.581 nan 8.240 nan 0.000 0.466 521 C N 1.267 120.651 119.300 0.139 0.000 2.432 521 C HA 0.034 4.505 4.460 0.018 0.000 0.277 521 C C 3.077 178.144 174.990 0.128 0.000 1.249 521 C CA 0.648 59.727 59.018 0.101 0.000 1.725 521 C CB -1.404 26.476 27.740 0.234 0.000 2.028 521 C HN 0.713 nan 8.230 nan 0.000 0.477 522 G N 0.088 109.006 108.800 0.197 0.000 2.418 522 G HA2 -0.177 3.794 3.960 0.018 0.000 0.217 522 G HA3 -0.177 3.794 3.960 0.018 0.000 0.217 522 G C 1.786 176.774 174.900 0.147 0.000 1.158 522 G CA 0.350 45.595 45.100 0.243 0.000 0.771 522 G HN 0.576 nan 8.290 nan 0.000 0.545 523 R N -0.924 119.606 120.500 0.049 0.000 2.096 523 R HA -0.076 4.275 4.340 0.018 0.000 0.235 523 R C 2.235 178.385 176.300 -0.249 0.000 1.127 523 R CA 1.432 57.468 56.100 -0.106 0.000 0.968 523 R CB -0.385 29.817 30.300 -0.164 0.000 0.861 523 R HN 0.513 nan 8.270 nan 0.000 0.440 524 Y N 0.130 120.299 120.300 -0.218 0.000 2.314 524 Y HA 0.092 4.653 4.550 0.018 0.000 0.294 524 Y C 2.196 177.897 175.900 -0.332 0.000 1.139 524 Y CA 0.397 58.232 58.100 -0.442 0.000 1.162 524 Y CB -0.167 37.773 38.460 -0.866 0.000 1.121 524 Y HN -0.143 nan 8.280 nan 0.000 0.529 525 L N -1.181 119.926 121.223 -0.192 0.000 2.362 525 L HA -0.117 4.234 4.340 0.018 0.000 0.219 525 L C 0.294 176.696 176.870 -0.780 0.000 1.134 525 L CA 1.379 55.939 54.840 -0.467 0.000 0.807 525 L CB -0.329 41.166 42.059 -0.940 0.000 0.927 525 L HN 0.228 nan 8.230 nan 0.000 0.447 526 F N -2.458 117.472 119.950 -0.034 0.000 2.815 526 F HA 0.203 4.741 4.527 0.018 0.000 0.323 526 F C 1.438 176.926 175.800 -0.520 0.000 1.151 526 F CA -0.410 57.319 58.000 -0.451 0.000 1.191 526 F CB -0.335 38.408 39.000 -0.429 0.000 1.069 526 F HN -0.146 nan 8.300 nan 0.000 0.514 527 N N 1.265 119.906 118.700 -0.098 0.000 2.364 527 N HA -0.176 4.575 4.740 0.018 0.000 0.183 527 N C 1.904 177.404 175.510 -0.017 0.000 1.022 527 N CA 1.575 54.586 53.050 -0.065 0.000 0.883 527 N CB -0.137 38.334 38.487 -0.027 0.000 0.965 527 N HN 0.548 nan 8.380 nan 0.000 0.438 528 W N -0.671 120.688 121.300 0.097 0.000 2.525 528 W HA 0.160 4.831 4.660 0.018 0.000 0.259 528 W C 1.237 177.828 176.519 0.121 0.000 1.253 528 W CA 0.660 58.070 57.345 0.108 0.000 1.262 528 W CB -0.774 28.758 29.460 0.119 0.000 1.122 528 W HN 0.040 nan 8.180 nan 0.000 0.607 529 A N 1.752 124.237 122.820 -0.559 0.000 1.956 529 A HA 0.150 4.481 4.320 0.018 0.000 0.212 529 A C 1.409 178.877 177.584 -0.194 0.000 1.188 529 A CA 0.999 52.714 52.037 -0.536 0.000 0.675 529 A CB -1.049 17.375 19.000 -0.960 0.000 0.845 529 A HN 0.059 nan 8.150 nan 0.000 0.455 530 V N -1.715 118.099 119.914 -0.167 0.000 3.376 530 V HA 0.149 4.280 4.120 0.018 0.000 0.303 530 V C 1.312 177.380 176.094 -0.043 0.000 1.100 530 V CA -0.478 61.766 62.300 -0.094 0.000 1.126 530 V CB 0.024 31.793 31.823 -0.090 0.000 1.085 530 V HN 0.503 nan 8.190 nan 0.000 0.480 531 R N 1.112 121.589 120.500 -0.037 0.000 2.056 531 R HA 0.065 4.416 4.340 0.018 0.000 0.220 531 R C 0.946 177.230 176.300 -0.027 0.000 1.187 531 R CA 1.204 57.291 56.100 -0.022 0.000 0.932 531 R CB -1.096 29.190 30.300 -0.023 0.000 0.821 531 R HN 0.744 nan 8.270 nan 0.000 0.449 532 T N 4.125 118.658 114.554 -0.034 0.000 2.987 532 T HA 0.099 4.460 4.350 0.018 0.000 0.288 532 T C 0.077 174.750 174.700 -0.045 0.000 0.981 532 T CA -0.159 61.919 62.100 -0.036 0.000 1.031 532 T CB 0.281 69.128 68.868 -0.036 0.000 0.976 532 T HN -0.020 nan 8.240 nan 0.000 0.612 533 K N 2.459 122.834 120.400 -0.042 0.000 2.524 533 K HA 0.069 4.400 4.320 0.018 0.000 0.279 533 K C 0.133 176.697 176.600 -0.059 0.000 0.993 533 K CA -0.428 55.831 56.287 -0.047 0.000 1.030 533 K CB 0.376 32.855 32.500 -0.036 0.000 0.891 533 K HN 0.324 nan 8.250 nan 0.000 0.488 534 L N 2.689 123.862 121.223 -0.083 0.000 2.399 534 L HA 0.174 4.525 4.340 0.018 0.000 0.266 534 L C 0.240 177.044 176.870 -0.110 0.000 1.114 534 L CA 0.084 54.862 54.840 -0.104 0.000 0.804 534 L CB 0.769 42.740 42.059 -0.146 0.000 1.146 534 L HN 0.306 nan 8.230 nan 0.000 0.451 535 K N 5.057 125.399 120.400 -0.097 0.000 2.310 535 K HA 0.290 4.621 4.320 0.018 0.000 0.290 535 K C -1.048 175.481 176.600 -0.119 0.000 1.077 535 K CA -0.112 56.128 56.287 -0.079 0.000 0.922 535 K CB 0.214 32.686 32.500 -0.047 0.000 1.057 535 K HN 0.568 nan 8.250 nan 0.000 0.479 536 L N 4.212 125.361 121.223 -0.122 0.000 2.261 536 L HA 0.205 4.555 4.340 0.018 0.000 0.289 536 L C 0.787 177.670 176.870 0.023 0.000 1.059 536 L CA -0.404 54.337 54.840 -0.164 0.000 0.816 536 L CB 0.914 42.844 42.059 -0.215 0.000 1.191 536 L HN 0.606 nan 8.230 nan 0.000 0.431 537 T N 0.823 115.420 114.554 0.073 0.000 2.940 537 T HA 0.557 4.918 4.350 0.018 0.000 0.288 537 T C -2.544 172.267 174.700 0.185 0.000 1.033 537 T CA -2.412 59.757 62.100 0.115 0.000 1.033 537 T CB 1.593 70.501 68.868 0.068 0.000 1.079 537 T HN 0.171 nan 8.240 nan 0.000 0.496 538 P HA 0.097 nan 4.420 nan 0.000 0.263 538 P C -0.479 176.854 177.300 0.054 0.000 1.168 538 P CA 0.198 63.349 63.100 0.086 0.000 0.759 538 P CB 0.173 31.905 31.700 0.053 0.000 0.782 539 I N 5.392 125.950 120.570 -0.020 0.000 2.472 539 I HA 0.143 4.324 4.170 0.018 0.000 0.290 539 I C -1.234 174.855 176.117 -0.047 0.000 1.016 539 I CA -2.188 59.064 61.300 -0.080 0.000 1.348 539 I CB 1.111 38.970 38.000 -0.234 0.000 1.417 539 I HN 0.336 nan 8.210 nan 0.000 0.521 540 P HA -0.221 nan 4.420 nan 0.000 0.199 540 P C 1.375 178.655 177.300 -0.035 0.000 1.085 540 P CA 1.360 64.446 63.100 -0.024 0.000 0.924 540 P CB 0.068 31.759 31.700 -0.016 0.000 0.736 541 A N -0.557 122.240 122.820 -0.039 0.000 2.042 541 A HA -0.209 4.122 4.320 0.018 0.000 0.222 541 A C 2.032 179.579 177.584 -0.061 0.000 1.167 541 A CA 2.216 54.226 52.037 -0.045 0.000 0.649 541 A CB -1.726 17.250 19.000 -0.041 0.000 0.809 541 A HN 0.280 nan 8.150 nan 0.000 0.457 542 A N -0.235 122.544 122.820 -0.069 0.000 2.240 542 A HA -0.147 4.184 4.320 0.018 0.000 0.199 542 A C 2.190 179.734 177.584 -0.068 0.000 1.172 542 A CA 2.069 54.061 52.037 -0.075 0.000 0.807 542 A CB -1.358 17.598 19.000 -0.074 0.000 0.830 542 A HN 0.602 nan 8.150 nan 0.000 0.527 543 S N -0.331 115.341 115.700 -0.047 0.000 2.584 543 S HA 0.229 4.710 4.470 0.018 0.000 0.240 543 S C 1.383 175.958 174.600 -0.041 0.000 0.975 543 S CA 1.209 59.385 58.200 -0.041 0.000 0.949 543 S CB -0.780 62.409 63.200 -0.019 0.000 0.761 543 S HN 0.907 nan 8.310 nan 0.000 0.536 544 Q N 0.554 120.327 119.800 -0.044 0.000 3.065 544 Q HA 0.770 5.121 4.340 0.018 0.000 0.207 544 Q C 0.841 176.810 176.000 -0.051 0.000 1.165 544 Q CA 0.086 55.866 55.803 -0.039 0.000 0.371 544 Q CB -0.981 27.739 28.738 -0.030 0.000 5.665 544 Q HN 0.659 nan 8.270 nan 0.000 0.313 545 L N 1.139 122.336 121.223 -0.044 0.000 2.852 545 L HA 0.470 4.821 4.340 0.018 0.000 0.281 545 L C 0.360 177.185 176.870 -0.074 0.000 1.110 545 L CA 1.661 56.472 54.840 -0.049 0.000 1.030 545 L CB -2.423 39.615 42.059 -0.036 0.000 1.405 545 L HN 1.226 nan 8.230 nan 0.000 0.464 546 D N 2.699 123.040 120.400 -0.097 0.000 3.225 546 D HA 0.778 5.429 4.640 0.018 0.000 0.294 546 D C 0.150 176.330 176.300 -0.201 0.000 1.306 546 D CA -0.078 53.828 54.000 -0.156 0.000 1.019 546 D CB 0.310 41.006 40.800 -0.174 0.000 1.344 546 D HN 0.687 nan 8.370 nan 0.000 0.615 547 L N -0.065 120.954 121.223 -0.339 0.000 2.425 547 L HA 0.608 4.959 4.340 0.018 0.000 0.225 547 L C 1.370 178.096 176.870 -0.240 0.000 1.222 547 L CA 0.403 54.968 54.840 -0.458 0.000 0.832 547 L CB 0.109 41.602 42.059 -0.942 0.000 1.238 547 L HN 1.043 nan 8.230 nan 0.000 0.533 548 S N -2.245 113.350 115.700 -0.176 0.000 3.930 548 S HA 0.292 4.772 4.470 0.018 0.000 0.291 548 S C 0.560 175.180 174.600 0.033 0.000 1.078 548 S CA -0.136 58.036 58.200 -0.046 0.000 1.259 548 S CB 0.041 63.230 63.200 -0.019 0.000 1.724 548 S HN 0.865 nan 8.310 nan 0.000 0.513 549 G N 0.637 109.473 108.800 0.059 0.000 2.186 549 G HA2 -0.080 3.891 3.960 0.018 0.000 0.281 549 G HA3 -0.080 3.891 3.960 0.018 0.000 0.281 549 G C -0.017 174.972 174.900 0.149 0.000 0.554 549 G CA 0.656 45.802 45.100 0.077 0.000 1.846 549 G HN 0.512 nan 8.290 nan 0.000 0.523 550 W N -0.405 120.742 121.300 -0.256 0.000 2.893 550 W HA 0.432 5.104 4.660 0.019 0.000 0.253 550 W C 0.526 176.565 176.519 -0.799 0.000 1.171 550 W CA -0.398 56.574 57.345 -0.622 0.000 1.480 550 W CB 0.405 29.329 29.460 -0.892 0.000 0.963 550 W HN 0.246 nan 8.180 nan 0.000 0.637 551 F N -0.311 119.819 119.950 0.300 0.000 2.584 551 F HA 0.400 4.938 4.527 0.018 0.000 0.328 551 F C 0.866 176.775 175.800 0.182 0.000 1.407 551 F CA -0.318 57.853 58.000 0.284 0.000 1.145 551 F CB -0.181 38.975 39.000 0.262 0.000 1.440 551 F HN -0.203 nan 8.300 nan 0.000 0.580 552 V N 0.145 120.217 119.914 0.263 0.000 2.908 552 V HA 0.763 4.894 4.120 0.018 0.000 0.240 552 V C 0.893 177.118 176.094 0.220 0.000 1.117 552 V CA 1.094 63.511 62.300 0.197 0.000 1.133 552 V CB 0.292 32.213 31.823 0.163 0.000 0.857 552 V HN 0.449 nan 8.190 nan 0.000 0.478 553 A N -1.635 121.278 122.820 0.155 0.000 2.540 553 A HA 0.725 5.056 4.320 0.018 0.000 0.291 553 A C -0.203 177.056 177.584 -0.543 0.000 1.083 553 A CA 0.069 52.112 52.037 0.010 0.000 0.650 553 A CB 0.236 19.165 19.000 -0.119 0.000 1.292 553 A HN 1.540 nan 8.150 nan 0.000 0.435 554 G N -1.513 106.656 108.800 -1.051 0.000 2.410 554 G HA2 0.565 4.536 3.960 0.018 0.000 0.330 554 G HA3 0.565 4.536 3.960 0.018 0.000 0.330 554 G C -0.841 173.333 174.900 -1.211 0.000 1.142 554 G CA -0.192 44.038 45.100 -1.449 0.000 0.902 554 G HN 0.665 nan 8.290 nan 0.000 0.491 555 Y N 0.894 121.012 120.300 -0.304 0.000 2.738 555 Y HA 0.100 4.661 4.550 0.018 0.000 0.249 555 Y C 2.320 178.157 175.900 -0.104 0.000 1.157 555 Y CA 0.044 58.052 58.100 -0.153 0.000 1.189 555 Y CB 0.344 38.757 38.460 -0.078 0.000 1.262 555 Y HN 0.725 nan 8.280 nan 0.000 0.554 556 S N 0.468 116.145 115.700 -0.039 0.000 2.180 556 S HA -0.384 4.097 4.470 0.018 0.000 0.422 556 S C 2.131 176.763 174.600 0.053 0.000 1.021 556 S CA 1.959 60.170 58.200 0.019 0.000 2.417 556 S CB -1.311 61.899 63.200 0.016 0.000 1.807 556 S HN 0.587 nan 8.310 nan 0.000 0.507 557 G N 2.280 111.118 108.800 0.063 0.000 2.848 557 G HA2 0.445 4.416 3.960 0.018 0.000 0.208 557 G HA3 0.445 4.416 3.960 0.018 0.000 0.208 557 G C 0.491 175.437 174.900 0.077 0.000 1.152 557 G CA 0.204 45.350 45.100 0.077 0.000 0.789 557 G HN 0.931 nan 8.290 nan 0.000 0.531 558 G N -0.245 108.610 108.800 0.091 0.000 2.483 558 G HA2 0.339 4.310 3.960 0.018 0.000 0.248 558 G HA3 0.339 4.310 3.960 0.018 0.000 0.248 558 G C -0.629 174.293 174.900 0.037 0.000 1.248 558 G CA -0.379 44.783 45.100 0.105 0.000 0.838 558 G HN 0.032 nan 8.290 nan 0.000 0.566 559 D N 1.058 121.468 120.400 0.015 0.000 2.896 559 D HA 0.157 4.808 4.640 0.018 0.000 0.240 559 D C 0.150 176.398 176.300 -0.086 0.000 1.193 559 D CA -0.333 53.646 54.000 -0.036 0.000 0.983 559 D CB -0.259 40.529 40.800 -0.019 0.000 1.074 559 D HN -0.044 nan 8.370 nan 0.000 0.496 560 I N 2.263 122.760 120.570 -0.121 0.000 2.378 560 I HA 0.264 4.445 4.170 0.018 0.000 0.291 560 I C -0.339 175.616 176.117 -0.269 0.000 0.992 560 I CA -1.009 60.130 61.300 -0.268 0.000 1.154 560 I CB 0.712 38.444 38.000 -0.447 0.000 1.315 560 I HN 0.084 nan 8.210 nan 0.000 0.448 561 Y N 5.690 125.695 120.300 -0.491 0.000 2.524 561 Y HA 0.480 5.041 4.550 0.018 0.000 0.344 561 Y C 0.331 175.876 175.900 -0.592 0.000 1.012 561 Y CA -0.234 57.596 58.100 -0.449 0.000 1.068 561 Y CB 1.612 39.882 38.460 -0.316 0.000 1.249 561 Y HN 0.536 nan 8.280 nan 0.000 0.468 562 H N 2.504 120.948 119.070 -1.042 0.000 3.726 562 H HA 0.219 4.786 4.556 0.018 0.000 0.262 562 H C 0.520 175.506 175.328 -0.570 0.000 1.181 562 H CA 0.520 56.163 56.048 -0.675 0.000 1.143 562 H CB 0.221 29.657 29.762 -0.543 0.000 1.627 562 H HN 0.878 nan 8.280 nan 0.000 0.750 563 S N 1.233 116.405 115.700 -0.880 0.000 4.588 563 S HA 0.232 4.713 4.470 0.018 0.000 0.498 563 S C 0.580 175.152 174.600 -0.046 0.000 0.720 563 S CA 1.476 59.449 58.200 -0.379 0.000 1.257 563 S CB -1.617 61.455 63.200 -0.214 0.000 1.968 563 S HN 0.832 nan 8.310 nan 0.000 0.362 564 L N -0.849 120.414 121.223 0.066 0.000 3.028 564 L HA 1.025 5.376 4.340 0.018 0.000 0.244 564 L C 0.582 177.568 176.870 0.194 0.000 0.986 564 L CA 0.343 55.252 54.840 0.115 0.000 1.031 564 L CB -0.213 41.910 42.059 0.107 0.000 1.502 564 L HN 2.899 nan 8.230 nan 0.000 0.414 565 S N 0.000 115.778 115.700 0.129 0.000 2.498 565 S HA 0.000 4.481 4.470 0.018 0.000 0.327 565 S CA 0.000 58.258 58.200 0.098 0.000 1.107 565 S CB 0.000 63.251 63.200 0.085 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517